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 3mhi_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.295 175.328 -0.055 0.000 0.993 4 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 4 H CB 0.000 29.647 29.762 -0.192 0.000 1.292 5 W N 3.897 124.901 121.300 -0.492 0.000 2.112 5 W HA 0.569 5.239 4.660 0.017 0.000 0.349 5 W C -0.383 175.975 176.519 -0.268 0.000 1.289 5 W CA 0.355 57.486 57.345 -0.357 0.000 1.256 5 W CB -0.107 28.913 29.460 -0.733 0.000 1.148 5 W HN 0.809 nan 8.180 nan 0.000 0.590 6 G N 1.087 109.924 108.800 0.061 0.000 2.604 6 G HA2 0.391 4.336 3.960 -0.025 0.000 0.242 6 G HA3 0.391 4.336 3.960 -0.025 0.000 0.242 6 G C -1.906 172.902 174.900 -0.152 0.000 1.208 6 G CA -0.704 44.236 45.100 -0.266 0.000 0.912 6 G HN 0.471 nan 8.290 nan 0.000 0.502 7 Y N 0.730 120.965 120.300 -0.109 0.000 2.768 7 Y HA 0.479 5.005 4.550 -0.039 0.000 0.249 7 Y C 1.316 177.123 175.900 -0.156 0.000 1.146 7 Y CA -0.244 57.810 58.100 -0.076 0.000 1.171 7 Y CB 0.992 39.382 38.460 -0.117 0.000 1.249 7 Y HN 0.714 nan 8.280 nan 0.000 0.567 8 G N 0.179 108.959 108.800 -0.033 0.000 2.535 8 G HA2 0.122 4.067 3.960 -0.025 0.000 0.282 8 G HA3 0.122 4.067 3.960 -0.025 0.000 0.282 8 G C 0.914 175.793 174.900 -0.035 0.000 1.350 8 G CA -0.416 44.670 45.100 -0.022 0.000 1.039 8 G HN -0.005 nan 8.290 nan 0.000 0.509 9 K N -0.603 119.754 120.400 -0.071 0.000 2.281 9 K HA -0.077 4.228 4.320 -0.025 0.000 0.203 9 K C 1.209 177.509 176.600 -0.500 0.000 1.046 9 K CA 1.191 57.316 56.287 -0.270 0.000 0.938 9 K CB -0.040 32.269 32.500 -0.320 0.000 0.737 9 K HN 0.570 nan 8.250 nan 0.000 0.458 10 H N -1.219 117.820 119.070 -0.053 0.000 3.398 10 H HA 0.105 4.645 4.556 -0.028 0.000 0.260 10 H C 0.322 175.341 175.328 -0.515 0.000 1.189 10 H CA 0.116 56.032 56.048 -0.220 0.000 1.145 10 H CB 0.636 30.304 29.762 -0.157 0.000 1.599 10 H HN 0.254 nan 8.280 nan 0.000 0.615 11 N N 0.329 118.944 118.700 -0.141 0.000 2.307 11 N HA 0.087 4.812 4.740 -0.025 0.000 0.248 11 N C 0.686 176.345 175.510 0.249 0.000 1.322 11 N CA -0.045 52.988 53.050 -0.028 0.000 0.861 11 N CB 0.126 38.627 38.487 0.025 0.000 1.303 11 N HN 0.060 nan 8.380 nan 0.000 0.498 12 G N 1.178 110.100 108.800 0.204 0.000 2.535 12 G HA2 0.325 4.270 3.960 -0.025 0.000 0.282 12 G HA3 0.325 4.270 3.960 -0.025 0.000 0.282 12 G C -1.557 173.064 174.900 -0.465 0.000 1.350 12 G CA -1.226 43.883 45.100 0.015 0.000 1.039 12 G HN -0.086 nan 8.290 nan 0.000 0.509 13 P HA -0.122 nan 4.420 nan 0.000 0.217 13 P C 1.749 178.500 177.300 -0.914 0.000 1.148 13 P CA 1.525 63.584 63.100 -1.735 0.000 0.828 13 P CB 0.184 31.216 31.700 -1.114 0.000 0.783 14 E N -1.593 118.298 120.200 -0.514 0.000 2.427 14 E HA -0.184 4.151 4.350 -0.025 0.000 0.196 14 E C 1.178 177.628 176.600 -0.249 0.000 1.028 14 E CA 1.147 57.336 56.400 -0.351 0.000 0.864 14 E CB -0.965 28.514 29.700 -0.368 0.000 0.813 14 E HN 0.475 nan 8.360 nan 0.000 0.514 15 H N -1.133 117.904 119.070 -0.054 0.000 2.595 15 H HA 0.047 4.588 4.556 -0.024 0.000 0.265 15 H C 1.068 176.485 175.328 0.149 0.000 0.953 15 H CA 0.270 56.357 56.048 0.065 0.000 1.197 15 H CB 0.003 29.818 29.762 0.088 0.000 1.438 15 H HN 0.224 nan 8.280 nan 0.000 0.531 16 W N 1.929 123.293 121.300 0.106 0.000 2.392 16 W HA -0.126 4.521 4.660 -0.021 0.000 0.279 16 W C 2.368 178.936 176.519 0.082 0.000 1.225 16 W CA 1.234 58.633 57.345 0.090 0.000 1.233 16 W CB -1.171 28.274 29.460 -0.025 0.000 1.122 16 W HN 0.571 nan 8.180 nan 0.000 0.561 17 H N -0.679 118.546 119.070 0.258 0.000 2.456 17 H HA -0.033 4.508 4.556 -0.024 0.000 0.296 17 H C 1.794 177.177 175.328 0.092 0.000 1.079 17 H CA 1.842 57.981 56.048 0.152 0.000 1.322 17 H CB -0.711 29.094 29.762 0.071 0.000 1.388 17 H HN 0.019 nan 8.280 nan 0.000 0.538 18 K N 0.120 120.131 120.400 -0.649 0.000 2.148 18 K HA -0.097 4.208 4.320 -0.025 0.000 0.204 18 K C 1.116 177.576 176.600 -0.233 0.000 1.050 18 K CA 1.482 57.532 56.287 -0.395 0.000 0.942 18 K CB 0.171 32.467 32.500 -0.339 0.000 0.724 18 K HN 0.523 nan 8.250 nan 0.000 0.446 19 D N -0.859 119.389 120.400 -0.254 0.000 2.366 19 D HA 0.030 4.655 4.640 -0.025 0.000 0.205 19 D C -0.359 175.373 176.300 -0.946 0.000 1.022 19 D CA 0.614 54.269 54.000 -0.575 0.000 0.868 19 D CB 0.517 40.895 40.800 -0.703 0.000 0.953 19 D HN 0.050 nan 8.370 nan 0.000 0.514 20 F N 0.940 120.853 119.950 -0.061 0.000 2.660 20 F HA 0.266 4.777 4.527 -0.027 0.000 0.352 20 F C -1.823 173.983 175.800 0.010 0.000 1.257 20 F CA -2.014 55.953 58.000 -0.055 0.000 1.200 20 F CB 1.701 40.624 39.000 -0.128 0.000 1.473 20 F HN -0.238 nan 8.300 nan 0.000 0.561 21 P HA -0.201 nan 4.420 nan 0.000 0.218 21 P C 2.030 179.404 177.300 0.124 0.000 1.146 21 P CA 1.299 64.468 63.100 0.115 0.000 0.813 21 P CB 0.648 32.383 31.700 0.058 0.000 0.778 22 I N -0.462 120.181 120.570 0.122 0.000 2.657 22 I HA -0.256 3.899 4.170 -0.025 0.000 0.261 22 I C 2.061 178.244 176.117 0.110 0.000 1.212 22 I CA 0.847 62.207 61.300 0.101 0.000 1.453 22 I CB -0.283 37.770 38.000 0.088 0.000 1.092 22 I HN -0.107 nan 8.210 nan 0.000 0.452 23 A N 0.433 123.347 122.820 0.156 0.000 1.997 23 A HA -0.250 4.056 4.320 -0.025 0.000 0.221 23 A C 1.974 179.617 177.584 0.098 0.000 1.172 23 A CA 1.675 53.807 52.037 0.158 0.000 0.645 23 A CB -0.377 18.772 19.000 0.248 0.000 0.813 23 A HN 0.488 nan 8.150 nan 0.000 0.454 24 K N -0.225 120.224 120.400 0.081 0.000 2.576 24 K HA 0.262 4.567 4.320 -0.025 0.000 0.209 24 K C 0.872 177.492 176.600 0.033 0.000 1.049 24 K CA 0.078 56.383 56.287 0.030 0.000 1.140 24 K CB 0.530 33.029 32.500 -0.002 0.000 0.871 24 K HN 0.402 nan 8.250 nan 0.000 0.479 25 G N 0.721 109.551 108.800 0.051 0.000 2.553 25 G HA2 -0.005 3.940 3.960 -0.025 0.000 0.278 25 G HA3 -0.005 3.940 3.960 -0.025 0.000 0.278 25 G C 0.490 175.418 174.900 0.048 0.000 1.349 25 G CA -0.341 44.788 45.100 0.050 0.000 1.037 25 G HN 0.083 nan 8.290 nan 0.000 0.508 26 E N -0.637 119.594 120.200 0.052 0.000 2.478 26 E HA 0.008 4.343 4.350 -0.025 0.000 0.194 26 E C 1.228 177.874 176.600 0.076 0.000 1.045 26 E CA 0.252 56.684 56.400 0.053 0.000 0.868 26 E CB 0.337 30.065 29.700 0.047 0.000 0.885 26 E HN 0.635 nan 8.360 nan 0.000 0.505 27 R N 0.217 120.775 120.500 0.097 0.000 2.647 27 R HA 0.250 4.575 4.340 -0.025 0.000 0.295 27 R C -0.187 176.219 176.300 0.177 0.000 1.267 27 R CA -0.404 55.784 56.100 0.146 0.000 1.386 27 R CB 0.265 30.654 30.300 0.147 0.000 1.309 27 R HN -0.241 nan 8.270 nan 0.000 0.692 28 Q N 0.834 120.719 119.800 0.142 0.000 2.260 28 Q HA 0.425 4.750 4.340 -0.025 0.000 0.242 28 Q C -0.459 175.638 176.000 0.162 0.000 0.932 28 Q CA -0.222 55.664 55.803 0.139 0.000 0.891 28 Q CB 2.137 30.927 28.738 0.085 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.913 117.703 115.700 0.150 0.000 2.600 29 S HA 0.643 5.099 4.470 -0.025 0.000 0.300 29 S C -2.344 172.222 174.600 -0.058 0.000 1.087 29 S CA -1.131 57.097 58.200 0.046 0.000 0.965 29 S CB 2.044 65.268 63.200 0.040 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.461 nan 4.420 nan 0.000 0.279 30 P C -0.961 176.150 177.300 -0.315 0.000 1.282 30 P CA -0.412 62.327 63.100 -0.601 0.000 0.788 30 P CB 0.564 31.729 31.700 -0.892 0.000 1.139 31 V N -4.147 115.578 119.914 -0.315 0.000 3.078 31 V HA 0.522 4.627 4.120 -0.025 0.000 0.311 31 V C -0.694 175.319 176.094 -0.135 0.000 1.138 31 V CA -1.137 61.028 62.300 -0.226 0.000 1.007 31 V CB 1.460 33.055 31.823 -0.379 0.000 1.045 31 V HN 0.417 nan 8.190 nan 0.000 0.432 32 D N 1.341 121.662 120.400 -0.133 0.000 2.390 32 D HA 0.357 4.982 4.640 -0.025 0.000 0.249 32 D C -0.322 175.868 176.300 -0.183 0.000 1.144 32 D CA 0.160 54.091 54.000 -0.115 0.000 0.880 32 D CB 0.735 41.476 40.800 -0.099 0.000 1.182 32 D HN 0.631 nan 8.370 nan 0.000 0.451 33 I N 3.711 124.150 120.570 -0.219 0.000 2.287 33 I HA 0.099 4.254 4.170 -0.025 0.000 0.290 33 I C 0.215 176.119 176.117 -0.356 0.000 1.069 33 I CA -0.428 60.635 61.300 -0.395 0.000 1.237 33 I CB 0.893 38.473 38.000 -0.701 0.000 1.418 33 I HN 0.354 nan 8.210 nan 0.000 0.481 34 D N 5.661 125.908 120.400 -0.256 0.000 2.393 34 D HA 0.012 4.637 4.640 -0.025 0.000 0.232 34 D C 1.427 177.633 176.300 -0.157 0.000 1.192 34 D CA -0.044 53.864 54.000 -0.153 0.000 0.882 34 D CB 1.188 41.940 40.800 -0.079 0.000 1.038 34 D HN 0.655 nan 8.370 nan 0.000 0.499 35 T N 1.080 115.525 114.554 -0.182 0.000 2.881 35 T HA -0.188 4.147 4.350 -0.025 0.000 0.270 35 T C 1.506 176.131 174.700 -0.125 0.000 1.068 35 T CA 1.171 63.200 62.100 -0.118 0.000 1.131 35 T CB -0.351 68.466 68.868 -0.085 0.000 0.871 35 T HN 0.491 nan 8.240 nan 0.000 0.479 36 H N 1.328 120.424 119.070 0.043 0.000 2.428 36 H HA 0.071 4.612 4.556 -0.025 0.000 0.296 36 H C 2.665 178.011 175.328 0.030 0.000 1.062 36 H CA 1.719 57.792 56.048 0.042 0.000 1.350 36 H CB 0.077 29.854 29.762 0.025 0.000 1.403 36 H HN 0.632 nan 8.280 nan 0.000 0.533 37 T N -2.260 112.348 114.554 0.089 0.000 3.044 37 T HA 0.353 4.688 4.350 -0.025 0.000 0.250 37 T C 1.063 175.785 174.700 0.036 0.000 1.081 37 T CA 0.048 62.180 62.100 0.054 0.000 1.040 37 T CB 0.019 68.905 68.868 0.030 0.000 0.962 37 T HN 0.292 nan 8.240 nan 0.000 0.506 38 A N 1.747 124.586 122.820 0.031 0.000 2.492 38 A HA 0.437 4.742 4.320 -0.025 0.000 0.254 38 A C 0.298 177.924 177.584 0.070 0.000 1.091 38 A CA -0.353 51.721 52.037 0.062 0.000 0.768 38 A CB 0.050 19.122 19.000 0.120 0.000 1.028 38 A HN 0.495 nan 8.150 nan 0.000 0.498 39 K N 2.369 122.803 120.400 0.056 0.000 2.156 39 K HA 0.280 4.586 4.320 -0.025 0.000 0.271 39 K C -0.810 175.806 176.600 0.026 0.000 0.995 39 K CA -0.578 55.735 56.287 0.044 0.000 0.890 39 K CB 0.591 33.108 32.500 0.028 0.000 1.073 39 K HN 0.683 nan 8.250 nan 0.000 0.454 40 Y N 3.204 123.435 120.300 -0.115 0.000 2.620 40 Y HA -0.001 4.534 4.550 -0.025 0.000 0.330 40 Y C -0.518 175.321 175.900 -0.102 0.000 1.186 40 Y CA 0.089 58.085 58.100 -0.172 0.000 1.467 40 Y CB 0.522 38.885 38.460 -0.162 0.000 1.262 40 Y HN 0.523 nan 8.280 nan 0.000 0.550 41 D N 8.905 128.890 120.400 -0.692 0.000 2.454 41 D HA 0.262 4.887 4.640 -0.025 0.000 0.247 41 D C -2.181 173.658 176.300 -0.769 0.000 1.129 41 D CA -2.383 51.273 54.000 -0.573 0.000 0.877 41 D CB 1.632 42.288 40.800 -0.240 0.000 1.082 41 D HN 0.413 nan 8.370 nan 0.000 0.537 42 P HA -0.072 nan 4.420 nan 0.000 0.233 42 P C 0.970 178.142 177.300 -0.214 0.000 1.167 42 P CA 0.365 63.141 63.100 -0.540 0.000 0.770 42 P CB 0.272 31.785 31.700 -0.310 0.000 0.837 43 S N -0.785 114.804 115.700 -0.186 0.000 2.522 43 S HA 0.011 4.466 4.470 -0.025 0.000 0.227 43 S C 0.995 175.563 174.600 -0.054 0.000 0.986 43 S CA -0.150 57.996 58.200 -0.090 0.000 0.929 43 S CB -1.185 61.974 63.200 -0.068 0.000 0.769 43 S HN 0.052 nan 8.310 nan 0.000 0.529 44 L N 1.985 123.165 121.223 -0.072 0.000 2.456 44 L HA 0.271 4.596 4.340 -0.025 0.000 0.272 44 L C 0.501 177.402 176.870 0.051 0.000 1.189 44 L CA -0.083 54.768 54.840 0.020 0.000 0.846 44 L CB 0.509 42.584 42.059 0.028 0.000 1.111 44 L HN 0.164 nan 8.230 nan 0.000 0.475 45 K N 2.950 123.411 120.400 0.101 0.000 2.106 45 K HA 0.458 4.763 4.320 -0.025 0.000 0.246 45 K C -2.371 174.324 176.600 0.158 0.000 0.987 45 K CA -1.815 54.526 56.287 0.088 0.000 0.904 45 K CB 0.555 33.084 32.500 0.048 0.000 1.071 45 K HN 0.254 nan 8.250 nan 0.000 0.453 46 P HA -0.033 nan 4.420 nan 0.000 0.269 46 P C -0.789 176.556 177.300 0.076 0.000 1.209 46 P CA -0.386 62.788 63.100 0.123 0.000 0.776 46 P CB 0.365 32.095 31.700 0.049 0.000 0.876 47 L N 2.446 123.703 121.223 0.057 0.000 2.426 47 L HA 0.291 4.616 4.340 -0.025 0.000 0.271 47 L C 0.277 177.074 176.870 -0.122 0.000 1.169 47 L CA 0.469 55.231 54.840 -0.129 0.000 0.836 47 L CB 0.363 42.292 42.059 -0.217 0.000 1.112 47 L HN 0.260 nan 8.230 nan 0.000 0.465 48 S N 3.970 119.573 115.700 -0.162 0.000 2.566 48 S HA 0.607 5.062 4.470 -0.025 0.000 0.324 48 S C -1.013 173.449 174.600 -0.231 0.000 1.081 48 S CA -0.704 57.401 58.200 -0.158 0.000 1.105 48 S CB 0.582 63.713 63.200 -0.115 0.000 0.981 48 S HN 0.376 nan 8.310 nan 0.000 0.464 49 V N 5.232 124.978 119.914 -0.281 0.000 2.328 49 V HA 0.442 4.547 4.120 -0.025 0.000 0.278 49 V C -0.029 175.830 176.094 -0.391 0.000 1.021 49 V CA -0.577 61.443 62.300 -0.467 0.000 0.838 49 V CB 1.168 32.634 31.823 -0.595 0.000 0.999 49 V HN 0.878 nan 8.190 nan 0.000 0.447 50 S N 4.891 120.423 115.700 -0.280 0.000 2.426 50 S HA 0.439 4.894 4.470 -0.025 0.000 0.236 50 S C -0.167 174.494 174.600 0.101 0.000 1.368 50 S CA -0.363 57.783 58.200 -0.090 0.000 1.154 50 S CB 0.079 63.253 63.200 -0.043 0.000 1.037 50 S HN 0.660 nan 8.310 nan 0.000 0.481 51 Y N 0.657 120.942 120.300 -0.025 0.000 2.507 51 Y HA 0.160 4.697 4.550 -0.022 0.000 0.254 51 Y C 1.681 177.582 175.900 0.003 0.000 1.171 51 Y CA -1.427 56.664 58.100 -0.016 0.000 1.238 51 Y CB -0.452 37.994 38.460 -0.022 0.000 1.148 51 Y HN 0.463 nan 8.280 nan 0.000 0.525 52 D N 0.342 120.823 120.400 0.136 0.000 2.133 52 D HA -0.189 4.436 4.640 -0.025 0.000 0.192 52 D C 1.464 177.812 176.300 0.080 0.000 1.001 52 D CA 1.709 55.757 54.000 0.080 0.000 0.844 52 D CB 0.352 41.178 40.800 0.044 0.000 0.944 52 D HN 0.138 nan 8.370 nan 0.000 0.447 53 Q N -0.089 119.762 119.800 0.085 0.000 2.280 53 Q HA 0.295 4.620 4.340 -0.025 0.000 0.202 53 Q C 0.039 176.101 176.000 0.104 0.000 0.903 53 Q CA 0.071 55.920 55.803 0.078 0.000 0.948 53 Q CB 0.321 29.096 28.738 0.062 0.000 1.058 53 Q HN 0.313 nan 8.270 nan 0.000 0.493 54 A N 1.499 124.393 122.820 0.124 0.000 2.584 54 A HA 0.131 4.436 4.320 -0.025 0.000 0.239 54 A C 0.082 177.824 177.584 0.264 0.000 1.043 54 A CA 0.601 52.745 52.037 0.178 0.000 0.756 54 A CB 0.104 19.166 19.000 0.105 0.000 0.963 54 A HN 0.119 nan 8.150 nan 0.000 0.511 55 T N 2.892 117.648 114.554 0.337 0.000 2.977 55 T HA 0.429 4.764 4.350 -0.025 0.000 0.346 55 T C 0.340 175.116 174.700 0.127 0.000 1.140 55 T CA 0.054 62.275 62.100 0.201 0.000 1.040 55 T CB 0.421 69.361 68.868 0.121 0.000 1.046 55 T HN 0.978 nan 8.240 nan 0.000 0.494 56 S N 3.113 118.745 115.700 -0.113 0.000 2.579 56 S HA 0.412 4.867 4.470 -0.025 0.000 0.275 56 S C 0.851 175.299 174.600 -0.254 0.000 1.345 56 S CA -0.659 57.182 58.200 -0.598 0.000 1.031 56 S CB 0.679 63.532 63.200 -0.579 0.000 0.892 56 S HN 0.608 nan 8.310 nan 0.000 0.529 57 L N 0.310 121.388 121.223 -0.240 0.000 2.694 57 L HA 0.490 4.815 4.340 -0.025 0.000 0.228 57 L C 1.122 177.966 176.870 -0.043 0.000 1.048 57 L CA -0.049 54.731 54.840 -0.100 0.000 0.887 57 L CB 0.218 42.237 42.059 -0.066 0.000 1.265 57 L HN 0.714 nan 8.230 nan 0.000 0.492 58 R N 0.043 120.512 120.500 -0.053 0.000 2.692 58 R HA 0.540 4.865 4.340 -0.025 0.000 0.269 58 R C -2.106 174.143 176.300 -0.085 0.000 1.030 58 R CA -0.553 55.534 56.100 -0.021 0.000 0.882 58 R CB 2.821 33.091 30.300 -0.050 0.000 1.250 58 R HN -0.029 nan 8.270 nan 0.000 0.465 59 I N 3.652 124.147 120.570 -0.125 0.000 2.545 59 I HA 0.472 4.628 4.170 -0.025 0.000 0.292 59 I C -1.777 174.240 176.117 -0.166 0.000 1.040 59 I CA -1.109 60.036 61.300 -0.257 0.000 1.068 59 I CB 1.770 39.411 38.000 -0.598 0.000 1.251 59 I HN 0.545 nan 8.210 nan 0.000 0.424 60 L N 8.012 129.166 121.223 -0.115 0.000 2.410 60 L HA 0.525 4.850 4.340 -0.025 0.000 0.270 60 L C -1.123 175.729 176.870 -0.030 0.000 0.983 60 L CA -0.296 54.498 54.840 -0.077 0.000 0.822 60 L CB 1.673 43.685 42.059 -0.078 0.000 1.285 60 L HN 0.601 nan 8.230 nan 0.000 0.409 61 N N 2.868 121.549 118.700 -0.031 0.000 2.420 61 N HA 0.151 4.876 4.740 -0.025 0.000 0.249 61 N C -0.114 175.367 175.510 -0.047 0.000 1.033 61 N CA -0.144 52.907 53.050 0.003 0.000 0.944 61 N CB 0.687 39.176 38.487 0.004 0.000 1.113 61 N HN 0.761 nan 8.380 nan 0.000 0.502 62 N N 3.021 121.654 118.700 -0.112 0.000 2.230 62 N HA 0.159 4.884 4.740 -0.025 0.000 0.202 62 N C 1.017 176.434 175.510 -0.155 0.000 1.119 62 N CA 0.304 53.246 53.050 -0.179 0.000 0.851 62 N CB 0.096 38.404 38.487 -0.299 0.000 0.990 62 N HN 0.642 nan 8.380 nan 0.000 0.497 63 G N 0.555 109.328 108.800 -0.046 0.000 2.175 63 G HA2 -0.312 3.633 3.960 -0.025 0.000 0.244 63 G HA3 -0.312 3.633 3.960 -0.025 0.000 0.244 63 G C 0.590 175.658 174.900 0.280 0.000 0.982 63 G CA 0.557 45.710 45.100 0.089 0.000 0.641 63 G HN 0.733 nan 8.290 nan 0.000 0.527 64 H N -1.651 117.539 119.070 0.200 0.000 3.643 64 H HA 0.715 5.265 4.556 -0.010 0.000 0.256 64 H C 0.756 176.240 175.328 0.260 0.000 1.107 64 H CA 0.923 57.179 56.048 0.346 0.000 1.175 64 H CB 0.240 30.166 29.762 0.273 0.000 1.519 64 H HN 1.390 nan 8.280 nan 0.000 0.565 65 A N 1.172 123.996 122.820 0.006 0.000 2.506 65 A HA 0.510 4.815 4.320 -0.025 0.000 0.305 65 A C -1.929 175.692 177.584 0.060 0.000 1.166 65 A CA -0.667 51.378 52.037 0.013 0.000 0.638 65 A CB 0.529 19.484 19.000 -0.075 0.000 1.336 65 A HN 0.218 nan 8.150 nan 0.000 0.493 66 F N 0.071 120.093 119.950 0.119 0.000 2.495 66 F HA 0.836 5.335 4.527 -0.047 0.000 0.327 66 F C -0.615 175.170 175.800 -0.024 0.000 1.103 66 F CA -1.229 56.751 58.000 -0.033 0.000 0.949 66 F CB 1.264 40.194 39.000 -0.118 0.000 1.142 66 F HN 0.280 nan 8.300 nan 0.000 0.457 67 N N 1.978 120.694 118.700 0.027 0.000 2.372 67 N HA 0.467 5.192 4.740 -0.025 0.000 0.291 67 N C -1.298 174.112 175.510 -0.166 0.000 1.024 67 N CA -0.696 52.311 53.050 -0.073 0.000 0.873 67 N CB 2.410 40.846 38.487 -0.084 0.000 1.206 67 N HN 0.543 nan 8.380 nan 0.000 0.486 68 V N 2.158 121.814 119.914 -0.430 0.000 2.348 68 V HA 0.214 4.319 4.120 -0.025 0.000 0.270 68 V C 0.302 176.128 176.094 -0.447 0.000 1.037 68 V CA -0.524 61.400 62.300 -0.626 0.000 0.872 68 V CB 0.412 31.505 31.823 -1.216 0.000 1.002 68 V HN 0.528 nan 8.190 nan 0.000 0.464 69 E N 4.109 124.124 120.200 -0.308 0.000 2.231 69 E HA 0.576 4.911 4.350 -0.025 0.000 0.277 69 E C -1.249 175.178 176.600 -0.289 0.000 0.999 69 E CA -0.319 55.992 56.400 -0.148 0.000 0.827 69 E CB 1.561 31.199 29.700 -0.104 0.000 1.101 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.734 120.672 119.950 -0.021 0.000 2.538 70 F HA 0.165 4.677 4.527 -0.025 0.000 0.325 70 F C 0.328 176.153 175.800 0.042 0.000 1.066 70 F CA -1.097 56.915 58.000 0.020 0.000 0.946 70 F CB 1.242 40.251 39.000 0.016 0.000 1.199 70 F HN 0.294 nan 8.300 nan 0.000 0.473 71 D N 1.814 122.340 120.400 0.210 0.000 2.342 71 D HA 0.052 4.677 4.640 -0.025 0.000 0.260 71 D C 0.049 176.472 176.300 0.206 0.000 1.278 71 D CA -0.027 54.072 54.000 0.165 0.000 0.910 71 D CB 0.326 41.195 40.800 0.116 0.000 1.079 71 D HN 0.521 nan 8.370 nan 0.000 0.496 72 D N 0.979 121.519 120.400 0.234 0.000 2.463 72 D HA -0.058 4.567 4.640 -0.025 0.000 0.224 72 D C 0.824 177.305 176.300 0.302 0.000 1.174 72 D CA -0.189 53.986 54.000 0.291 0.000 0.829 72 D CB -0.376 40.718 40.800 0.490 0.000 0.993 72 D HN 0.193 nan 8.370 nan 0.000 0.497 73 S N -1.258 114.565 115.700 0.205 0.000 2.603 73 S HA 0.055 4.510 4.470 -0.025 0.000 0.220 73 S C 0.685 175.369 174.600 0.140 0.000 0.967 73 S CA -0.071 58.234 58.200 0.174 0.000 0.920 73 S CB -0.036 63.235 63.200 0.119 0.000 0.773 73 S HN 0.280 nan 8.310 nan 0.000 0.529 74 Q N -0.052 119.822 119.800 0.122 0.000 2.565 74 Q HA 0.282 4.607 4.340 -0.025 0.000 0.294 74 Q C -1.956 174.074 176.000 0.050 0.000 1.005 74 Q CA -0.887 54.964 55.803 0.079 0.000 0.771 74 Q CB 1.057 29.834 28.738 0.065 0.000 1.486 74 Q HN 0.114 nan 8.270 nan 0.000 0.422 75 D N 1.065 121.479 120.400 0.023 0.000 2.455 75 D HA 0.100 4.725 4.640 -0.025 0.000 0.234 75 D C -0.088 176.220 176.300 0.012 0.000 1.224 75 D CA 0.816 54.812 54.000 -0.006 0.000 0.999 75 D CB 0.284 41.078 40.800 -0.009 0.000 1.072 75 D HN 0.370 nan 8.370 nan 0.000 0.514 76 K N 1.012 121.425 120.400 0.022 0.000 2.485 76 K HA 0.345 4.650 4.320 -0.025 0.000 0.200 76 K C -0.113 176.525 176.600 0.065 0.000 1.344 76 K CA -0.126 56.190 56.287 0.047 0.000 0.948 76 K CB 0.910 33.452 32.500 0.071 0.000 1.454 76 K HN 0.203 nan 8.250 nan 0.000 0.502 77 A N 2.094 124.950 122.820 0.061 0.000 2.409 77 A HA 0.518 4.823 4.320 -0.025 0.000 0.300 77 A C -0.719 176.965 177.584 0.166 0.000 1.273 77 A CA -0.596 51.519 52.037 0.129 0.000 0.774 77 A CB 0.597 19.544 19.000 -0.090 0.000 1.144 77 A HN 0.036 nan 8.150 nan 0.000 0.472 78 V N 0.668 120.687 119.914 0.174 0.000 2.823 78 V HA 0.899 5.004 4.120 -0.025 0.000 0.312 78 V C -0.968 175.124 176.094 -0.004 0.000 1.072 78 V CA -1.016 61.331 62.300 0.079 0.000 0.937 78 V CB 1.634 33.447 31.823 -0.017 0.000 1.013 78 V HN 0.870 nan 8.190 nan 0.000 0.430 79 L N 4.090 125.244 121.223 -0.115 0.000 2.346 79 L HA 0.905 5.230 4.340 -0.025 0.000 0.276 79 L C -0.292 176.465 176.870 -0.188 0.000 1.006 79 L CA 0.053 54.707 54.840 -0.309 0.000 0.817 79 L CB 1.384 42.971 42.059 -0.787 0.000 1.272 79 L HN 1.127 nan 8.230 nan 0.000 0.421 80 K N 3.043 123.330 120.400 -0.188 0.000 2.556 80 K HA 0.872 5.177 4.320 -0.025 0.000 0.289 80 K C -0.057 176.460 176.600 -0.139 0.000 1.040 80 K CA -0.495 55.723 56.287 -0.114 0.000 0.894 80 K CB 0.733 33.197 32.500 -0.059 0.000 1.547 80 K HN 1.027 nan 8.250 nan 0.000 0.417 81 G N -0.223 108.523 108.800 -0.090 0.000 2.569 81 G HA2 0.113 4.058 3.960 -0.025 0.000 0.259 81 G HA3 0.113 4.058 3.960 -0.025 0.000 0.259 81 G C 0.664 175.495 174.900 -0.115 0.000 1.263 81 G CA 0.826 45.880 45.100 -0.076 0.000 0.928 81 G HN 1.956 nan 8.290 nan 0.000 0.572 82 G N -1.000 107.757 108.800 -0.072 0.000 2.583 82 G HA2 -0.038 3.907 3.960 -0.025 0.000 0.292 82 G HA3 -0.038 3.907 3.960 -0.025 0.000 0.292 82 G C -0.479 174.428 174.900 0.011 0.000 1.203 82 G CA 1.656 46.705 45.100 -0.085 0.000 0.987 82 G HN 1.556 nan 8.290 nan 0.000 0.554 83 P HA 0.270 nan 4.420 nan 0.000 0.255 83 P C 0.717 177.994 177.300 -0.038 0.000 1.248 83 P CA 0.268 63.374 63.100 0.010 0.000 0.807 83 P CB 0.052 31.767 31.700 0.025 0.000 1.150 84 L N 0.462 121.630 121.223 -0.092 0.000 2.375 84 L HA 0.338 4.663 4.340 -0.025 0.000 0.271 84 L C 0.357 177.243 176.870 0.027 0.000 1.107 84 L CA -0.447 54.358 54.840 -0.059 0.000 0.806 84 L CB 0.363 42.330 42.059 -0.154 0.000 1.146 84 L HN -0.251 nan 8.230 nan 0.000 0.447 85 D N 1.961 122.416 120.400 0.092 0.000 2.233 85 D HA 0.532 5.157 4.640 -0.025 0.000 0.240 85 D C 0.526 176.877 176.300 0.085 0.000 1.074 85 D CA 0.532 54.570 54.000 0.064 0.000 0.838 85 D CB 1.808 42.633 40.800 0.043 0.000 1.124 85 D HN 0.767 nan 8.370 nan 0.000 0.475 86 G N 2.200 111.013 108.800 0.021 0.000 2.568 86 G HA2 -0.168 3.777 3.960 -0.025 0.000 0.222 86 G HA3 -0.168 3.777 3.960 -0.025 0.000 0.222 86 G C -0.537 174.361 174.900 -0.003 0.000 1.321 86 G CA -0.569 44.505 45.100 -0.043 0.000 0.893 86 G HN 0.533 nan 8.290 nan 0.000 0.569 87 T N 0.652 115.129 114.554 -0.129 0.000 2.841 87 T HA 0.631 4.967 4.350 -0.025 0.000 0.285 87 T C -1.416 173.142 174.700 -0.237 0.000 0.991 87 T CA -0.116 61.921 62.100 -0.104 0.000 0.966 87 T CB 1.206 69.990 68.868 -0.139 0.000 0.962 87 T HN 0.543 nan 8.240 nan 0.000 0.438 88 Y N 1.674 121.847 120.300 -0.211 0.000 2.376 88 Y HA 0.566 5.100 4.550 -0.026 0.000 0.340 88 Y C 0.456 176.208 175.900 -0.246 0.000 0.965 88 Y CA -1.155 56.808 58.100 -0.228 0.000 1.078 88 Y CB 1.473 39.842 38.460 -0.151 0.000 1.193 88 Y HN 0.396 nan 8.280 nan 0.000 0.452 89 R N 2.942 123.216 120.500 -0.376 0.000 2.346 89 R HA 0.480 4.805 4.340 -0.025 0.000 0.311 89 R C -1.089 175.117 176.300 -0.156 0.000 0.983 89 R CA -1.046 54.832 56.100 -0.370 0.000 0.880 89 R CB 0.815 30.625 30.300 -0.818 0.000 1.100 89 R HN 0.711 nan 8.270 nan 0.000 0.453 90 L N 5.599 126.821 121.223 -0.000 0.000 2.513 90 L HA 0.082 4.407 4.340 -0.025 0.000 0.272 90 L C 0.436 177.271 176.870 -0.058 0.000 1.187 90 L CA 0.899 55.605 54.840 -0.223 0.000 0.895 90 L CB 0.675 42.457 42.059 -0.463 0.000 1.147 90 L HN 0.872 nan 8.230 nan 0.000 0.483 91 I N 2.408 123.002 120.570 0.040 0.000 3.718 91 I HA 0.187 4.342 4.170 -0.025 0.000 0.297 91 I C -0.382 175.844 176.117 0.181 0.000 1.220 91 I CA 0.034 61.458 61.300 0.206 0.000 1.381 91 I CB 0.283 38.462 38.000 0.298 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.489 120.354 119.800 0.108 0.000 2.647 92 Q HA 0.370 4.695 4.340 -0.025 0.000 0.283 92 Q C -1.286 174.815 176.000 0.167 0.000 0.943 92 Q CA -0.817 55.086 55.803 0.166 0.000 0.813 92 Q CB 1.203 29.972 28.738 0.051 0.000 1.477 92 Q HN 0.162 nan 8.270 nan 0.000 0.393 93 F N -0.912 119.144 119.950 0.176 0.000 2.593 93 F HA 0.940 5.455 4.527 -0.019 0.000 0.320 93 F C -0.623 175.160 175.800 -0.028 0.000 1.060 93 F CA -0.612 57.387 58.000 -0.002 0.000 0.940 93 F CB 1.837 40.787 39.000 -0.083 0.000 1.268 93 F HN 0.865 nan 8.300 nan 0.000 0.475 94 H N -0.704 118.433 119.070 0.112 0.000 2.933 94 H HA 0.632 5.176 4.556 -0.019 0.000 0.310 94 H C -2.249 172.886 175.328 -0.321 0.000 1.351 94 H CA -1.251 54.709 56.048 -0.147 0.000 1.137 94 H CB 1.652 31.328 29.762 -0.143 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.539 95 F N -0.283 119.567 119.950 -0.167 0.000 2.620 95 F HA 0.474 4.982 4.527 -0.032 0.000 0.320 95 F C 0.105 175.941 175.800 0.061 0.000 1.069 95 F CA -0.692 57.317 58.000 0.014 0.000 0.953 95 F CB 1.939 41.023 39.000 0.139 0.000 1.322 95 F HN 0.408 nan 8.300 nan 0.000 0.479 96 H N 0.129 119.544 119.070 0.575 0.000 2.538 96 H HA 0.400 4.944 4.556 -0.019 0.000 0.353 96 H C -1.419 174.259 175.328 0.583 0.000 1.109 96 H CA -0.900 55.386 56.048 0.397 0.000 1.192 96 H CB 2.109 32.053 29.762 0.302 0.000 1.555 96 H HN 0.820 nan 8.280 nan 0.000 0.518 97 W N 1.315 122.865 121.300 0.417 0.000 3.018 97 W HA 0.667 5.302 4.660 -0.043 0.000 0.352 97 W C -0.746 175.995 176.519 0.372 0.000 1.230 97 W CA -1.373 56.181 57.345 0.348 0.000 1.162 97 W CB 0.415 30.100 29.460 0.375 0.000 1.483 97 W HN 0.688 nan 8.180 nan 0.000 0.584 98 G N -0.222 108.893 108.800 0.526 0.000 2.552 98 G HA2 0.419 4.364 3.960 -0.025 0.000 0.318 98 G HA3 0.419 4.364 3.960 -0.025 0.000 0.318 98 G C 0.248 175.394 174.900 0.409 0.000 1.240 98 G CA -0.387 44.964 45.100 0.418 0.000 1.002 98 G HN 0.927 nan 8.290 nan 0.000 0.493 99 S N -1.441 114.448 115.700 0.315 0.000 2.528 99 S HA 0.298 4.753 4.470 -0.025 0.000 0.219 99 S C 0.602 175.316 174.600 0.190 0.000 0.985 99 S CA 0.025 58.371 58.200 0.244 0.000 0.914 99 S CB -0.320 62.998 63.200 0.198 0.000 0.776 99 S HN 0.319 nan 8.310 nan 0.000 0.526 100 L N 0.474 121.805 121.223 0.180 0.000 2.376 100 L HA 0.504 4.829 4.340 -0.025 0.000 0.258 100 L C -0.168 176.762 176.870 0.101 0.000 1.013 100 L CA -0.919 53.992 54.840 0.118 0.000 0.822 100 L CB 1.506 43.624 42.059 0.097 0.000 1.388 100 L HN -0.201 nan 8.230 nan 0.000 0.413 101 D N 1.069 121.505 120.400 0.061 0.000 2.264 101 D HA -0.063 4.562 4.640 -0.025 0.000 0.208 101 D C 1.768 178.077 176.300 0.015 0.000 0.966 101 D CA 1.182 55.208 54.000 0.043 0.000 0.864 101 D CB 0.106 40.917 40.800 0.020 0.000 0.933 101 D HN 0.822 nan 8.370 nan 0.000 0.499 102 G N 0.075 108.878 108.800 0.005 0.000 2.776 102 G HA2 -0.065 3.880 3.960 -0.025 0.000 0.209 102 G HA3 -0.065 3.880 3.960 -0.025 0.000 0.209 102 G C 0.513 175.368 174.900 -0.074 0.000 1.145 102 G CA 0.173 45.251 45.100 -0.037 0.000 0.791 102 G HN 0.384 nan 8.290 nan 0.000 0.530 103 Q N -3.761 116.001 119.800 -0.063 0.000 2.630 103 Q HA 0.586 4.911 4.340 -0.025 0.000 0.295 103 Q C 0.085 175.936 176.000 -0.249 0.000 0.944 103 Q CA -0.507 55.161 55.803 -0.226 0.000 0.766 103 Q CB 1.369 30.026 28.738 -0.134 0.000 1.471 103 Q HN 0.395 nan 8.270 nan 0.000 0.416 104 G N 0.464 108.818 108.800 -0.743 0.000 3.211 104 G HA2 -0.161 3.784 3.960 -0.025 0.000 0.202 104 G HA3 -0.161 3.784 3.960 -0.025 0.000 0.202 104 G C 0.090 174.791 174.900 -0.331 0.000 1.035 104 G CA 0.092 44.911 45.100 -0.469 0.000 0.846 104 G HN 1.140 nan 8.290 nan 0.000 0.464 105 S N 0.425 116.004 115.700 -0.202 0.000 2.614 105 S HA 0.614 5.069 4.470 -0.025 0.000 0.265 105 S C 0.825 175.413 174.600 -0.019 0.000 1.303 105 S CA 0.603 58.869 58.200 0.109 0.000 1.000 105 S CB 2.052 65.484 63.200 0.387 0.000 0.935 105 S HN 0.367 nan 8.310 nan 0.000 0.551 106 E N 0.462 120.749 120.200 0.145 0.000 2.094 106 E HA 0.050 4.385 4.350 -0.025 0.000 0.193 106 E C -0.135 176.443 176.600 -0.037 0.000 0.950 106 E CA 0.365 56.806 56.400 0.069 0.000 0.842 106 E CB -0.211 29.464 29.700 -0.041 0.000 0.816 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.876 120.054 119.070 0.181 0.000 2.707 107 H HA 0.113 4.654 4.556 -0.025 0.000 0.359 107 H C 0.164 175.668 175.328 0.293 0.000 1.113 107 H CA 0.499 56.670 56.048 0.204 0.000 1.422 107 H CB 0.855 30.780 29.762 0.273 0.000 1.443 107 H HN 0.049 nan 8.280 nan 0.000 0.591 108 T N -0.976 113.704 114.554 0.211 0.000 2.930 108 T HA 0.642 4.977 4.350 -0.025 0.000 0.290 108 T C -0.789 173.881 174.700 -0.050 0.000 1.052 108 T CA -1.007 61.108 62.100 0.026 0.000 1.017 108 T CB 1.298 70.134 68.868 -0.053 0.000 1.137 108 T HN 0.278 nan 8.240 nan 0.000 0.511 109 V N 2.257 122.083 119.914 -0.147 0.000 2.409 109 V HA 0.328 4.433 4.120 -0.025 0.000 0.290 109 V C -0.653 175.354 176.094 -0.145 0.000 1.017 109 V CA -0.752 61.441 62.300 -0.180 0.000 0.841 109 V CB 0.951 32.708 31.823 -0.110 0.000 1.003 109 V HN 1.112 nan 8.190 nan 0.000 0.426 110 D N 5.343 125.659 120.400 -0.141 0.000 2.704 110 D HA -0.193 4.432 4.640 -0.025 0.000 0.232 110 D C 1.079 177.327 176.300 -0.086 0.000 1.183 110 D CA 0.946 54.893 54.000 -0.088 0.000 0.647 110 D CB -0.411 40.361 40.800 -0.047 0.000 1.013 110 D HN 0.825 nan 8.370 nan 0.000 0.415 111 K N -2.842 117.499 120.400 -0.098 0.000 3.547 111 K HA -0.272 4.033 4.320 -0.025 0.000 0.309 111 K C 0.601 177.123 176.600 -0.130 0.000 1.324 111 K CA 1.307 57.538 56.287 -0.093 0.000 0.988 111 K CB -1.406 31.054 32.500 -0.067 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.526 122.821 120.400 -0.174 0.000 2.416 112 K HA 0.085 4.390 4.320 -0.025 0.000 0.283 112 K C -0.475 175.936 176.600 -0.316 0.000 1.037 112 K CA 0.304 56.428 56.287 -0.272 0.000 0.995 112 K CB 0.437 32.722 32.500 -0.357 0.000 0.938 112 K HN -0.001 nan 8.250 nan 0.000 0.475 113 K N 3.824 124.035 120.400 -0.314 0.000 2.213 113 K HA 0.173 4.478 4.320 -0.025 0.000 0.270 113 K C -0.860 175.539 176.600 -0.335 0.000 1.002 113 K CA -0.609 55.506 56.287 -0.287 0.000 0.868 113 K CB 0.875 33.190 32.500 -0.308 0.000 1.093 113 K HN 0.385 nan 8.250 nan 0.000 0.454 114 Y N 0.205 120.390 120.300 -0.191 0.000 2.340 114 Y HA 0.127 4.662 4.550 -0.026 0.000 0.327 114 Y C 1.510 177.394 175.900 -0.027 0.000 1.321 114 Y CA 0.039 58.087 58.100 -0.086 0.000 1.433 114 Y CB 0.856 39.318 38.460 0.002 0.000 1.373 114 Y HN 0.728 nan 8.280 nan 0.000 0.538 115 A N 0.578 123.533 122.820 0.225 0.000 2.066 115 A HA 0.422 4.728 4.320 -0.025 0.000 0.218 115 A C 0.750 178.480 177.584 0.243 0.000 1.157 115 A CA 1.410 53.541 52.037 0.156 0.000 0.670 115 A CB -0.504 18.570 19.000 0.122 0.000 0.804 115 A HN 0.727 nan 8.150 nan 0.000 0.453 116 A N -1.559 121.458 122.820 0.329 0.000 2.564 116 A HA 0.671 4.976 4.320 -0.025 0.000 0.291 116 A C -1.101 176.752 177.584 0.449 0.000 1.102 116 A CA -0.231 52.069 52.037 0.437 0.000 0.660 116 A CB 0.711 20.023 19.000 0.519 0.000 1.283 116 A HN 0.205 nan 8.150 nan 0.000 0.430 117 E N 0.004 120.483 120.200 0.465 0.000 2.291 117 E HA 0.485 4.820 4.350 -0.025 0.000 0.276 117 E C -2.021 174.667 176.600 0.147 0.000 0.896 117 E CA -0.620 55.952 56.400 0.288 0.000 0.774 117 E CB 1.668 31.500 29.700 0.220 0.000 1.227 117 E HN 0.790 nan 8.360 nan 0.000 0.413 118 L N 4.582 125.822 121.223 0.028 0.000 2.312 118 L HA 0.416 4.741 4.340 -0.025 0.000 0.281 118 L C -1.381 175.399 176.870 -0.150 0.000 1.070 118 L CA -0.006 54.632 54.840 -0.338 0.000 0.805 118 L CB 0.931 42.779 42.059 -0.351 0.000 1.174 118 L HN 0.629 nan 8.230 nan 0.000 0.434 119 H N 5.567 124.458 119.070 -0.298 0.000 2.638 119 H HA 0.424 4.965 4.556 -0.026 0.000 0.317 119 H C -1.017 174.197 175.328 -0.189 0.000 1.006 119 H CA -0.846 55.103 56.048 -0.164 0.000 1.222 119 H CB 1.226 30.889 29.762 -0.166 0.000 1.419 119 H HN 0.495 nan 8.280 nan 0.000 0.489 120 L N 4.760 126.022 121.223 0.064 0.000 2.261 120 L HA 0.236 4.561 4.340 -0.025 0.000 0.289 120 L C -0.395 176.419 176.870 -0.094 0.000 1.059 120 L CA -0.591 54.260 54.840 0.018 0.000 0.816 120 L CB 0.930 43.063 42.059 0.123 0.000 1.191 120 L HN 0.352 nan 8.230 nan 0.000 0.431 121 V N 2.897 122.716 119.914 -0.159 0.000 2.394 121 V HA 0.398 4.503 4.120 -0.025 0.000 0.282 121 V C -0.532 175.465 176.094 -0.162 0.000 1.031 121 V CA -0.691 61.591 62.300 -0.029 0.000 0.881 121 V CB 1.031 32.958 31.823 0.174 0.000 0.982 121 V HN 0.639 nan 8.190 nan 0.000 0.451 122 H N 3.348 122.517 119.070 0.164 0.000 2.717 122 H HA 0.626 5.169 4.556 -0.022 0.000 0.366 122 H C -0.824 174.732 175.328 0.379 0.000 1.132 122 H CA -0.665 55.498 56.048 0.192 0.000 1.180 122 H CB 1.594 31.408 29.762 0.086 0.000 1.678 122 H HN 0.795 nan 8.280 nan 0.000 0.537 123 W N 1.402 122.941 121.300 0.400 0.000 2.666 123 W HA 0.434 5.078 4.660 -0.026 0.000 0.334 123 W C -0.682 175.867 176.519 0.050 0.000 1.051 123 W CA -0.925 56.588 57.345 0.279 0.000 1.224 123 W CB 0.951 30.565 29.460 0.256 0.000 1.405 123 W HN 0.456 nan 8.180 nan 0.000 0.513 124 N N 3.226 121.919 118.700 -0.013 0.000 2.438 124 N HA -0.014 4.711 4.740 -0.025 0.000 0.267 124 N C 0.609 175.991 175.510 -0.213 0.000 1.222 124 N CA 0.602 53.248 53.050 -0.673 0.000 0.930 124 N CB 0.844 38.963 38.487 -0.614 0.000 1.083 124 N HN 0.535 nan 8.380 nan 0.000 0.476 128 Y N 1.684 122.029 120.300 0.074 0.000 2.457 128 Y HA 0.357 4.891 4.550 -0.025 0.000 0.263 128 Y C 1.808 177.756 175.900 0.080 0.000 1.164 128 Y CA 0.522 58.660 58.100 0.063 0.000 1.274 128 Y CB 0.974 39.448 38.460 0.025 0.000 1.097 128 Y HN 0.458 nan 8.280 nan 0.000 0.523 129 G N 0.562 109.546 108.800 0.307 0.000 2.550 129 G HA2 -0.343 3.602 3.960 -0.025 0.000 0.233 129 G HA3 -0.343 3.602 3.960 -0.025 0.000 0.233 129 G C 0.037 174.952 174.900 0.025 0.000 1.170 129 G CA 0.807 46.038 45.100 0.218 0.000 0.693 129 G HN 0.478 nan 8.290 nan 0.000 0.512 130 D N -1.806 118.422 120.400 -0.286 0.000 2.643 130 D HA 0.529 5.154 4.640 -0.025 0.000 0.283 130 D C 0.608 176.349 176.300 -0.931 0.000 1.242 130 D CA -0.348 53.100 54.000 -0.920 0.000 0.863 130 D CB -0.071 40.456 40.800 -0.455 0.000 1.382 130 D HN 0.242 nan 8.370 nan 0.000 0.444 131 F N 0.981 120.178 119.950 -1.255 0.000 2.095 131 F HA 0.068 4.583 4.527 -0.020 0.000 0.298 131 F C 2.241 177.856 175.800 -0.309 0.000 1.104 131 F CA 2.705 60.262 58.000 -0.738 0.000 1.232 131 F CB -0.438 38.224 39.000 -0.562 0.000 0.987 131 F HN 0.528 nan 8.300 nan 0.000 0.475 132 G N 0.172 108.890 108.800 -0.137 0.000 2.450 132 G HA2 -0.230 3.715 3.960 -0.025 0.000 0.220 132 G HA3 -0.230 3.715 3.960 -0.025 0.000 0.220 132 G C 1.773 176.553 174.900 -0.200 0.000 1.130 132 G CA 0.705 45.736 45.100 -0.114 0.000 0.760 132 G HN 0.202 nan 8.290 nan 0.000 0.557 133 K N 0.681 120.960 120.400 -0.201 0.000 2.116 133 K HA 0.185 4.490 4.320 -0.025 0.000 0.203 133 K C 2.912 179.357 176.600 -0.259 0.000 1.052 133 K CA 0.924 57.105 56.287 -0.176 0.000 0.952 133 K CB -0.559 31.887 32.500 -0.090 0.000 0.729 133 K HN 0.239 nan 8.250 nan 0.000 0.446 134 A N 1.684 124.366 122.820 -0.229 0.000 1.908 134 A HA -0.150 4.155 4.320 -0.025 0.000 0.218 134 A C 2.282 179.679 177.584 -0.312 0.000 1.181 134 A CA 2.119 54.051 52.037 -0.174 0.000 0.627 134 A CB -0.904 18.119 19.000 0.038 0.000 0.818 134 A HN 0.171 nan 8.150 nan 0.000 0.445 135 V N -2.411 117.241 119.914 -0.436 0.000 3.078 135 V HA -0.197 3.908 4.120 -0.025 0.000 0.265 135 V C 1.660 177.618 176.094 -0.227 0.000 1.122 135 V CA 1.994 64.080 62.300 -0.356 0.000 1.141 135 V CB -1.094 30.486 31.823 -0.405 0.000 0.735 135 V HN 0.642 nan 8.190 nan 0.000 0.498 136 Q N 0.096 119.747 119.800 -0.248 0.000 2.444 136 Q HA 0.135 4.460 4.340 -0.025 0.000 0.206 136 Q C 0.133 175.993 176.000 -0.233 0.000 0.948 136 Q CA 0.311 55.992 55.803 -0.204 0.000 0.946 136 Q CB 0.156 28.779 28.738 -0.191 0.000 1.027 136 Q HN 0.678 nan 8.270 nan 0.000 0.513 137 Q N -0.001 119.615 119.800 -0.307 0.000 2.345 137 Q HA 0.217 4.542 4.340 -0.025 0.000 0.268 137 Q C -2.001 173.923 176.000 -0.127 0.000 1.054 137 Q CA -2.283 53.331 55.803 -0.315 0.000 0.835 137 Q CB 1.193 29.497 28.738 -0.724 0.000 1.339 137 Q HN -0.118 nan 8.270 nan 0.000 0.447 138 P HA -0.108 nan 4.420 nan 0.000 0.223 138 P C 0.100 177.433 177.300 0.055 0.000 1.151 138 P CA 1.203 64.308 63.100 0.009 0.000 0.787 138 P CB 0.316 32.032 31.700 0.026 0.000 0.788 139 D N -1.550 118.919 120.400 0.116 0.000 2.643 139 D HA 0.158 4.783 4.640 -0.025 0.000 0.244 139 D C 1.558 178.063 176.300 0.342 0.000 1.257 139 D CA -0.507 53.618 54.000 0.208 0.000 0.831 139 D CB -0.955 39.983 40.800 0.229 0.000 1.043 139 D HN 0.009 nan 8.370 nan 0.000 0.488 140 G N 0.168 109.099 108.800 0.217 0.000 2.421 140 G HA2 0.092 4.037 3.960 -0.025 0.000 0.217 140 G HA3 0.092 4.037 3.960 -0.025 0.000 0.217 140 G C 0.607 175.702 174.900 0.325 0.000 1.143 140 G CA 0.279 45.523 45.100 0.239 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.541 141 L N -0.180 121.203 121.223 0.268 0.000 2.354 141 L HA 0.727 5.052 4.340 -0.025 0.000 0.264 141 L C -0.689 176.207 176.870 0.044 0.000 1.008 141 L CA -1.106 53.884 54.840 0.250 0.000 0.819 141 L CB 2.426 44.526 42.059 0.068 0.000 1.339 141 L HN 0.048 nan 8.230 nan 0.000 0.420 142 A N 2.174 124.941 122.820 -0.088 0.000 2.335 142 A HA 0.745 5.050 4.320 -0.025 0.000 0.304 142 A C -0.991 176.437 177.584 -0.260 0.000 1.118 142 A CA -0.455 51.303 52.037 -0.465 0.000 0.757 142 A CB 1.507 19.961 19.000 -0.910 0.000 1.188 142 A HN 0.345 nan 8.150 nan 0.000 0.460 143 V N 3.240 122.832 119.914 -0.537 0.000 2.417 143 V HA 0.408 4.513 4.120 -0.025 0.000 0.291 143 V C -0.502 175.403 176.094 -0.315 0.000 1.024 143 V CA -0.571 61.423 62.300 -0.509 0.000 0.861 143 V CB 1.328 32.487 31.823 -1.107 0.000 0.985 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.079 126.284 121.223 -0.029 0.000 2.257 144 L HA 0.811 5.136 4.340 -0.025 0.000 0.290 144 L C 0.529 177.490 176.870 0.151 0.000 1.044 144 L CA 0.295 55.157 54.840 0.036 0.000 0.810 144 L CB 0.783 42.881 42.059 0.064 0.000 1.193 144 L HN 0.721 nan 8.230 nan 0.000 0.425 145 G N 6.346 115.266 108.800 0.202 0.000 2.343 145 G HA2 0.657 4.602 3.960 -0.025 0.000 0.319 145 G HA3 0.657 4.602 3.960 -0.025 0.000 0.319 145 G C -0.957 173.904 174.900 -0.065 0.000 1.126 145 G CA -0.413 44.839 45.100 0.253 0.000 0.889 145 G HN 0.601 nan 8.290 nan 0.000 0.457 146 I N 1.691 122.184 120.570 -0.128 0.000 2.548 146 I HA 0.248 4.403 4.170 -0.025 0.000 0.287 146 I C -0.898 175.116 176.117 -0.173 0.000 1.103 146 I CA -0.620 60.576 61.300 -0.173 0.000 1.049 146 I CB 2.086 40.063 38.000 -0.038 0.000 1.232 146 I HN 0.254 nan 8.210 nan 0.000 0.429 147 F N 5.878 125.783 119.950 -0.075 0.000 2.418 147 F HA 0.324 4.836 4.527 -0.025 0.000 0.341 147 F C 0.034 175.766 175.800 -0.114 0.000 1.120 147 F CA -0.219 57.636 58.000 -0.241 0.000 1.232 147 F CB 0.525 38.964 39.000 -0.935 0.000 1.175 147 F HN 0.156 nan 8.300 nan 0.000 0.569 148 L N 3.487 124.856 121.223 0.243 0.000 2.313 148 L HA 0.401 4.726 4.340 -0.025 0.000 0.283 148 L C -0.189 176.845 176.870 0.273 0.000 1.013 148 L CA -0.738 54.235 54.840 0.222 0.000 0.816 148 L CB 1.493 43.694 42.059 0.236 0.000 1.236 148 L HN 0.566 nan 8.230 nan 0.000 0.419 149 K N 2.154 122.697 120.400 0.239 0.000 2.156 149 K HA 0.765 5.070 4.320 -0.025 0.000 0.250 149 K C -1.050 175.612 176.600 0.104 0.000 0.955 149 K CA -0.869 55.553 56.287 0.226 0.000 0.855 149 K CB 1.924 34.574 32.500 0.249 0.000 1.101 149 K HN 0.181 nan 8.250 nan 0.000 0.434 150 V N 1.881 121.833 119.914 0.064 0.000 2.461 150 V HA 0.459 4.564 4.120 -0.025 0.000 0.275 150 V C 0.596 176.700 176.094 0.017 0.000 1.047 150 V CA 0.726 63.035 62.300 0.015 0.000 0.955 150 V CB 0.405 32.227 31.823 -0.003 0.000 0.988 150 V HN 1.120 nan 8.190 nan 0.000 0.471 151 G N 3.577 112.381 108.800 0.006 0.000 3.074 151 G HA2 0.182 4.128 3.960 -0.025 0.000 0.127 151 G HA3 0.182 4.128 3.960 -0.025 0.000 0.127 151 G C -0.229 174.671 174.900 0.000 0.000 1.216 151 G CA -0.072 45.033 45.100 0.008 0.000 1.390 151 G HN 0.557 nan 8.290 nan 0.000 0.676 152 S N 1.003 116.707 115.700 0.007 0.000 2.579 152 S HA 0.562 5.017 4.470 -0.025 0.000 0.275 152 S C 0.755 175.354 174.600 -0.001 0.000 1.345 152 S CA 0.201 58.403 58.200 0.004 0.000 1.031 152 S CB 1.231 64.436 63.200 0.010 0.000 0.892 152 S HN 1.258 nan 8.310 nan 0.000 0.529 153 A N 1.751 124.568 122.820 -0.005 0.000 2.466 153 A HA 0.338 4.643 4.320 -0.025 0.000 0.238 153 A C 0.272 177.864 177.584 0.013 0.000 1.074 153 A CA -0.091 51.941 52.037 -0.007 0.000 0.774 153 A CB -0.012 18.983 19.000 -0.008 0.000 1.015 153 A HN 0.606 nan 8.150 nan 0.000 0.498 154 K N 2.310 122.723 120.400 0.021 0.000 2.299 154 K HA 0.432 4.737 4.320 -0.025 0.000 0.268 154 K C -2.218 174.423 176.600 0.068 0.000 1.075 154 K CA -2.150 54.168 56.287 0.052 0.000 0.936 154 K CB 0.990 33.535 32.500 0.075 0.000 1.228 154 K HN 0.290 nan 8.250 nan 0.000 0.454 155 P HA -0.107 nan 4.420 nan 0.000 0.218 155 P C 0.895 178.260 177.300 0.109 0.000 1.148 155 P CA 1.024 64.165 63.100 0.068 0.000 0.822 155 P CB 0.300 32.027 31.700 0.046 0.000 0.784 156 G N -0.629 108.243 108.800 0.120 0.000 2.534 156 G HA2 -0.180 3.765 3.960 -0.025 0.000 0.217 156 G HA3 -0.180 3.765 3.960 -0.025 0.000 0.217 156 G C 1.297 176.409 174.900 0.353 0.000 1.128 156 G CA 0.138 45.337 45.100 0.165 0.000 0.784 156 G HN 0.235 nan 8.290 nan 0.000 0.542 157 L N -0.086 121.317 121.223 0.300 0.000 2.341 157 L HA 0.241 4.566 4.340 -0.025 0.000 0.214 157 L C 2.540 179.575 176.870 0.274 0.000 1.115 157 L CA 1.161 56.205 54.840 0.341 0.000 0.820 157 L CB -0.066 42.124 42.059 0.219 0.000 0.944 157 L HN 0.200 nan 8.230 nan 0.000 0.452 158 Q N 0.115 120.041 119.800 0.210 0.000 2.124 158 Q HA -0.220 4.105 4.340 -0.025 0.000 0.202 158 Q C 2.113 178.217 176.000 0.174 0.000 0.977 158 Q CA 1.801 57.687 55.803 0.139 0.000 0.850 158 Q CB -0.061 28.734 28.738 0.095 0.000 0.901 158 Q HN 0.448 nan 8.270 nan 0.000 0.429 159 K N -1.121 119.454 120.400 0.291 0.000 2.148 159 K HA -0.076 4.229 4.320 -0.025 0.000 0.204 159 K C 1.904 178.710 176.600 0.342 0.000 1.050 159 K CA 1.233 57.719 56.287 0.331 0.000 0.942 159 K CB 0.032 32.795 32.500 0.437 0.000 0.724 159 K HN 0.068 nan 8.250 nan 0.000 0.446 160 V N 0.651 120.717 119.914 0.254 0.000 2.307 160 V HA -0.213 3.893 4.120 -0.025 0.000 0.245 160 V C 2.198 178.183 176.094 -0.180 0.000 1.045 160 V CA 1.428 63.673 62.300 -0.090 0.000 1.024 160 V CB -0.296 31.502 31.823 -0.043 0.000 0.651 160 V HN 0.067 nan 8.190 nan 0.000 0.449 161 V N 0.294 120.185 119.914 -0.039 0.000 2.392 161 V HA -0.276 3.829 4.120 -0.025 0.000 0.249 161 V C 2.265 178.298 176.094 -0.102 0.000 1.059 161 V CA 2.227 64.481 62.300 -0.075 0.000 1.051 161 V CB -0.677 31.132 31.823 -0.024 0.000 0.658 161 V HN 0.569 nan 8.190 nan 0.000 0.455 162 D N -0.634 119.745 120.400 -0.035 0.000 2.178 162 D HA -0.099 4.526 4.640 -0.025 0.000 0.202 162 D C 2.011 178.279 176.300 -0.054 0.000 0.974 162 D CA 1.027 55.013 54.000 -0.023 0.000 0.841 162 D CB -0.042 40.775 40.800 0.027 0.000 0.953 162 D HN 0.341 nan 8.370 nan 0.000 0.478 163 V N 0.825 120.690 119.914 -0.082 0.000 3.041 163 V HA -0.076 4.029 4.120 -0.025 0.000 0.260 163 V C 2.184 178.140 176.094 -0.231 0.000 1.105 163 V CA 0.528 62.754 62.300 -0.124 0.000 1.125 163 V CB -0.232 31.517 31.823 -0.123 0.000 0.730 163 V HN 0.164 nan 8.190 nan 0.000 0.479 164 L N 0.856 121.892 121.223 -0.311 0.000 2.127 164 L HA -0.171 4.154 4.340 -0.025 0.000 0.211 164 L C 2.454 179.198 176.870 -0.210 0.000 1.089 164 L CA 2.092 56.717 54.840 -0.360 0.000 0.757 164 L CB -0.880 40.926 42.059 -0.422 0.000 0.899 164 L HN 0.551 nan 8.230 nan 0.000 0.434 165 D N -0.271 120.041 120.400 -0.146 0.000 2.264 165 D HA -0.179 4.446 4.640 -0.025 0.000 0.208 165 D C 1.976 178.226 176.300 -0.084 0.000 0.966 165 D CA 1.404 55.347 54.000 -0.095 0.000 0.864 165 D CB -0.009 40.750 40.800 -0.067 0.000 0.933 165 D HN 0.393 nan 8.370 nan 0.000 0.499 166 S N 0.682 116.324 115.700 -0.096 0.000 2.522 166 S HA -0.044 4.411 4.470 -0.025 0.000 0.227 166 S C 1.717 176.264 174.600 -0.088 0.000 0.986 166 S CA 0.145 58.298 58.200 -0.078 0.000 0.929 166 S CB -0.796 62.365 63.200 -0.065 0.000 0.769 166 S HN 0.546 nan 8.310 nan 0.000 0.529 167 I N -2.345 118.153 120.570 -0.120 0.000 3.176 167 I HA 0.510 4.665 4.170 -0.025 0.000 0.339 167 I C 0.981 177.046 176.117 -0.087 0.000 1.505 167 I CA -0.779 60.456 61.300 -0.109 0.000 0.969 167 I CB 0.444 38.355 38.000 -0.147 0.000 1.636 167 I HN -0.049 nan 8.210 nan 0.000 0.523 168 K N 1.766 122.125 120.400 -0.068 0.000 2.103 168 K HA -0.073 4.232 4.320 -0.025 0.000 0.207 168 K C 0.704 177.291 176.600 -0.023 0.000 1.048 168 K CA 1.965 58.223 56.287 -0.048 0.000 0.930 168 K CB 0.067 32.545 32.500 -0.036 0.000 0.716 168 K HN 0.706 nan 8.250 nan 0.000 0.444 169 T N -1.494 113.049 114.554 -0.019 0.000 2.932 169 T HA 0.238 4.573 4.350 -0.025 0.000 0.289 169 T C -0.678 174.021 174.700 -0.002 0.000 1.039 169 T CA -1.117 60.982 62.100 -0.001 0.000 1.024 169 T CB 1.872 70.740 68.868 -0.001 0.000 1.090 169 T HN 0.099 nan 8.240 nan 0.000 0.496 170 K N 0.330 120.737 120.400 0.012 0.000 2.530 170 K HA 0.236 4.541 4.320 -0.025 0.000 0.280 170 K C 1.447 178.033 176.600 -0.023 0.000 1.004 170 K CA 1.451 57.738 56.287 0.000 0.000 1.071 170 K CB -0.730 31.773 32.500 0.006 0.000 0.876 170 K HN 1.166 nan 8.250 nan 0.000 0.487 171 G N 3.088 111.867 108.800 -0.036 0.000 2.199 171 G HA2 -0.288 3.657 3.960 -0.025 0.000 0.254 171 G HA3 -0.288 3.657 3.960 -0.025 0.000 0.254 171 G C -0.267 174.610 174.900 -0.039 0.000 0.982 171 G CA 0.327 45.403 45.100 -0.040 0.000 0.632 171 G HN 0.618 nan 8.290 nan 0.000 0.529 172 K N 1.188 121.565 120.400 -0.039 0.000 2.298 172 K HA 0.524 4.829 4.320 -0.025 0.000 0.280 172 K C 0.448 177.015 176.600 -0.056 0.000 1.032 172 K CA 0.573 56.833 56.287 -0.044 0.000 0.958 172 K CB 1.169 33.641 32.500 -0.046 0.000 0.978 172 K HN 0.516 nan 8.250 nan 0.000 0.472 173 S N 0.331 115.998 115.700 -0.055 0.000 2.599 173 S HA 0.834 5.289 4.470 -0.025 0.000 0.287 173 S C -1.239 173.326 174.600 -0.058 0.000 1.105 173 S CA -1.007 57.155 58.200 -0.064 0.000 0.899 173 S CB 2.178 65.345 63.200 -0.054 0.000 1.100 173 S HN 0.644 nan 8.310 nan 0.000 0.482 174 A N 1.185 123.967 122.820 -0.063 0.000 2.520 174 A HA 0.662 4.967 4.320 -0.025 0.000 0.298 174 A C -1.236 176.356 177.584 0.014 0.000 1.051 174 A CA -0.843 51.176 52.037 -0.031 0.000 0.690 174 A CB 0.877 19.853 19.000 -0.040 0.000 1.281 174 A HN 0.810 nan 8.150 nan 0.000 0.402 175 D N 0.488 120.908 120.400 0.032 0.000 2.525 175 D HA 0.226 4.852 4.640 -0.025 0.000 0.235 175 D C -1.005 175.388 176.300 0.155 0.000 1.137 175 D CA 1.560 55.592 54.000 0.054 0.000 0.868 175 D CB 0.364 41.177 40.800 0.023 0.000 1.180 175 D HN 0.358 nan 8.370 nan 0.000 0.465 176 F N 1.580 121.475 119.950 -0.091 0.000 2.946 176 F HA 0.067 4.587 4.527 -0.013 0.000 0.375 176 F C -0.242 175.506 175.800 -0.086 0.000 1.320 176 F CA -0.521 57.420 58.000 -0.099 0.000 1.181 176 F CB 0.448 39.350 39.000 -0.162 0.000 2.051 176 F HN 0.115 nan 8.300 nan 0.000 0.622 177 T N -1.177 113.238 114.554 -0.233 0.000 2.934 177 T HA 0.340 4.675 4.350 -0.025 0.000 0.283 177 T C 0.527 175.090 174.700 -0.229 0.000 1.005 177 T CA -0.427 61.562 62.100 -0.185 0.000 1.041 177 T CB 1.468 70.279 68.868 -0.094 0.000 1.042 177 T HN 0.423 nan 8.240 nan 0.000 0.505 178 N N -0.758 117.869 118.700 -0.122 0.000 2.776 178 N HA -0.174 4.551 4.740 -0.025 0.000 0.250 178 N C -0.829 174.636 175.510 -0.075 0.000 1.112 178 N CA 0.417 53.421 53.050 -0.077 0.000 0.733 178 N CB -1.471 36.970 38.487 -0.076 0.000 1.097 178 N HN 0.734 nan 8.380 nan 0.000 0.558 179 F N 2.149 121.976 119.950 -0.206 0.000 2.410 179 F HA 0.309 4.826 4.527 -0.016 0.000 0.348 179 F C 0.408 176.292 175.800 0.140 0.000 1.106 179 F CA -0.850 57.092 58.000 -0.097 0.000 1.163 179 F CB 0.772 39.697 39.000 -0.124 0.000 1.129 179 F HN -0.121 nan 8.300 nan 0.000 0.516 180 D N 8.631 128.583 120.400 -0.746 0.000 2.412 180 D HA 0.269 4.894 4.640 -0.025 0.000 0.224 180 D C -1.790 174.228 176.300 -0.470 0.000 1.093 180 D CA -2.511 51.263 54.000 -0.376 0.000 0.850 180 D CB 1.553 42.203 40.800 -0.248 0.000 1.046 180 D HN 0.302 nan 8.370 nan 0.000 0.507 181 P HA -0.074 nan 4.420 nan 0.000 0.230 181 P C 0.978 178.352 177.300 0.124 0.000 1.158 181 P CA 0.337 63.523 63.100 0.143 0.000 0.769 181 P CB 0.405 32.165 31.700 0.099 0.000 0.807 182 R N -0.063 120.514 120.500 0.128 0.000 2.159 182 R HA -0.042 4.283 4.340 -0.025 0.000 0.237 182 R C 2.479 178.799 176.300 0.035 0.000 1.131 182 R CA 1.362 57.527 56.100 0.108 0.000 0.982 182 R CB -1.120 29.222 30.300 0.070 0.000 0.868 182 R HN 0.244 nan 8.270 nan 0.000 0.453 183 G N 0.366 109.155 108.800 -0.019 0.000 2.776 183 G HA2 -0.098 3.847 3.960 -0.025 0.000 0.209 183 G HA3 -0.098 3.847 3.960 -0.025 0.000 0.209 183 G C 1.172 176.117 174.900 0.075 0.000 1.145 183 G CA 0.117 45.219 45.100 0.004 0.000 0.791 183 G HN 0.179 nan 8.290 nan 0.000 0.530 184 L N -0.157 121.119 121.223 0.088 0.000 2.640 184 L HA 0.384 4.709 4.340 -0.025 0.000 0.230 184 L C 0.567 177.474 176.870 0.062 0.000 1.123 184 L CA -0.181 54.719 54.840 0.100 0.000 0.900 184 L CB 0.137 42.219 42.059 0.037 0.000 1.146 184 L HN 0.068 nan 8.230 nan 0.000 0.484 185 L N 1.182 122.432 121.223 0.046 0.000 2.375 185 L HA 0.352 4.678 4.340 -0.025 0.000 0.271 185 L C -1.836 175.043 176.870 0.015 0.000 1.107 185 L CA -1.785 53.068 54.840 0.021 0.000 0.806 185 L CB 0.637 42.695 42.059 -0.002 0.000 1.146 185 L HN -0.156 nan 8.230 nan 0.000 0.447 186 P HA 0.060 nan 4.420 nan 0.000 0.289 186 P C 0.053 177.345 177.300 -0.014 0.000 1.299 186 P CA -0.432 62.669 63.100 0.002 0.000 0.766 186 P CB 0.846 32.544 31.700 -0.003 0.000 1.226 187 E N -0.398 119.790 120.200 -0.019 0.000 2.076 187 E HA -0.043 4.292 4.350 -0.025 0.000 0.190 187 E C 0.535 177.110 176.600 -0.042 0.000 0.979 187 E CA 0.365 56.749 56.400 -0.027 0.000 0.807 187 E CB -0.029 29.656 29.700 -0.025 0.000 0.761 187 E HN 0.314 nan 8.360 nan 0.000 0.454 188 S N -0.187 115.479 115.700 -0.056 0.000 2.554 188 S HA 0.269 4.724 4.470 -0.025 0.000 0.278 188 S C 0.467 175.027 174.600 -0.066 0.000 1.242 188 S CA -0.646 57.508 58.200 -0.076 0.000 1.051 188 S CB 1.022 64.148 63.200 -0.124 0.000 0.986 188 S HN 0.335 nan 8.310 nan 0.000 0.502 189 L N 2.795 123.990 121.223 -0.046 0.000 2.818 189 L HA 0.299 4.625 4.340 -0.025 0.000 0.243 189 L C -0.217 176.698 176.870 0.074 0.000 1.185 189 L CA -0.328 54.514 54.840 0.002 0.000 0.988 189 L CB -0.041 42.019 42.059 0.002 0.000 1.292 189 L HN 0.536 nan 8.230 nan 0.000 0.519 190 D N 1.411 121.768 120.400 -0.072 0.000 2.488 190 D HA 0.137 4.762 4.640 -0.025 0.000 0.238 190 D C -0.417 175.810 176.300 -0.121 0.000 1.138 190 D CA 0.861 54.754 54.000 -0.178 0.000 0.873 190 D CB 0.526 40.992 40.800 -0.556 0.000 1.183 190 D HN 0.141 nan 8.370 nan 0.000 0.458 191 Y N -1.200 119.069 120.300 -0.051 0.000 2.625 191 Y HA 0.621 5.157 4.550 -0.024 0.000 0.338 191 Y C -1.268 174.627 175.900 -0.009 0.000 1.123 191 Y CA -1.494 56.573 58.100 -0.055 0.000 1.046 191 Y CB 1.008 39.477 38.460 0.014 0.000 1.299 191 Y HN 0.228 nan 8.280 nan 0.000 0.464 192 W N 0.911 122.467 121.300 0.427 0.000 2.578 192 W HA 0.643 5.287 4.660 -0.026 0.000 0.346 192 W C -0.601 176.174 176.519 0.427 0.000 1.075 192 W CA -0.683 56.855 57.345 0.322 0.000 1.233 192 W CB 2.273 31.896 29.460 0.270 0.000 1.358 192 W HN 0.724 nan 8.180 nan 0.000 0.574 193 T N 2.054 116.972 114.554 0.607 0.000 2.916 193 T HA 0.664 4.999 4.350 -0.025 0.000 0.305 193 T C -1.755 173.209 174.700 0.439 0.000 1.119 193 T CA -0.232 62.144 62.100 0.460 0.000 1.008 193 T CB 1.461 70.547 68.868 0.364 0.000 1.129 193 T HN 0.333 nan 8.240 nan 0.000 0.480 194 Y N 1.306 121.746 120.300 0.234 0.000 2.662 194 Y HA 0.737 5.271 4.550 -0.026 0.000 0.334 194 Y C -3.315 172.718 175.900 0.222 0.000 1.185 194 Y CA -2.422 55.794 58.100 0.192 0.000 1.074 194 Y CB 0.487 39.047 38.460 0.166 0.000 1.330 194 Y HN 0.411 nan 8.280 nan 0.000 0.458 195 P HA 0.539 nan 4.420 nan 0.000 0.286 195 P C -0.442 176.955 177.300 0.162 0.000 1.269 195 P CA 0.384 63.522 63.100 0.064 0.000 0.787 195 P CB 1.979 33.753 31.700 0.124 0.000 0.920 196 G N 1.602 110.491 108.800 0.149 0.000 2.896 196 G HA2 0.640 4.585 3.960 -0.025 0.000 0.247 196 G HA3 0.640 4.585 3.960 -0.025 0.000 0.247 196 G C -1.089 174.006 174.900 0.325 0.000 1.187 196 G CA -0.400 44.927 45.100 0.378 0.000 0.837 196 G HN 0.646 nan 8.290 nan 0.000 0.559 197 S N -1.284 114.694 115.700 0.464 0.000 2.661 197 S HA 0.704 5.159 4.470 -0.025 0.000 0.285 197 S C -0.441 174.407 174.600 0.414 0.000 1.138 197 S CA -0.780 57.605 58.200 0.308 0.000 0.855 197 S CB 1.185 64.510 63.200 0.208 0.000 1.136 197 S HN 0.672 nan 8.310 nan 0.000 0.484 198 L N 1.735 123.092 121.223 0.223 0.000 2.514 198 L HA 0.169 4.494 4.340 -0.025 0.000 0.280 198 L C 1.790 178.797 176.870 0.228 0.000 1.223 198 L CA 0.189 55.166 54.840 0.228 0.000 0.864 198 L CB 0.293 42.398 42.059 0.078 0.000 1.118 198 L HN 1.100 nan 8.230 nan 0.000 0.494 199 T N -3.135 111.602 114.554 0.305 0.000 3.107 199 T HA 0.052 4.387 4.350 -0.025 0.000 0.249 199 T C 0.610 175.419 174.700 0.181 0.000 1.096 199 T CA 0.116 62.366 62.100 0.251 0.000 1.012 199 T CB -0.301 68.720 68.868 0.254 0.000 0.977 199 T HN 0.730 nan 8.240 nan 0.000 0.527 200 T N -0.645 113.861 114.554 -0.079 0.000 2.924 200 T HA 0.629 4.964 4.350 -0.025 0.000 0.291 200 T C -3.334 170.723 174.700 -1.072 0.000 1.045 200 T CA -2.593 59.080 62.100 -0.712 0.000 1.015 200 T CB 1.630 70.160 68.868 -0.564 0.000 1.103 200 T HN -0.220 nan 8.240 nan 0.000 0.496 201 P HA 0.108 nan 4.420 nan 0.000 0.264 201 P C -1.713 174.897 177.300 -1.150 0.000 1.179 201 P CA -0.945 60.962 63.100 -1.989 0.000 0.763 201 P CB -0.011 29.746 31.700 -3.238 0.000 0.806 202 P HA 0.105 nan 4.420 nan 0.000 0.255 202 P C 0.156 177.219 177.300 -0.396 0.000 1.301 202 P CA 0.144 62.837 63.100 -0.679 0.000 0.817 202 P CB -0.079 31.519 31.700 -0.170 0.000 1.259 203 L N -2.645 118.352 121.223 -0.375 0.000 3.843 203 L HA -0.208 4.117 4.340 -0.025 0.000 0.411 203 L C 0.311 177.161 176.870 -0.034 0.000 1.205 203 L CA 0.086 54.830 54.840 -0.160 0.000 0.945 203 L CB -2.285 39.706 42.059 -0.113 0.000 1.929 203 L HN 0.101 nan 8.230 nan 0.000 0.934 204 L N 0.714 121.914 121.223 -0.039 0.000 2.485 204 L HA 0.027 4.352 4.340 -0.025 0.000 0.275 204 L C 1.295 178.180 176.870 0.025 0.000 1.207 204 L CA 0.410 55.244 54.840 -0.010 0.000 0.855 204 L CB 0.259 42.296 42.059 -0.037 0.000 1.114 204 L HN 0.152 nan 8.230 nan 0.000 0.485 205 E N 2.264 122.481 120.200 0.029 0.000 2.232 205 E HA 0.066 4.402 4.350 -0.025 0.000 0.296 205 E C 0.196 176.813 176.600 0.028 0.000 1.372 205 E CA -0.245 56.187 56.400 0.053 0.000 1.527 205 E CB 0.052 29.789 29.700 0.061 0.000 1.424 205 E HN 0.714 nan 8.360 nan 0.000 0.485 206 C N -1.534 117.772 119.300 0.010 0.000 3.255 206 C HA 0.414 4.859 4.460 -0.025 0.000 0.282 206 C C 0.415 175.387 174.990 -0.029 0.000 1.441 206 C CA -0.675 58.331 59.018 -0.020 0.000 1.785 206 C CB -0.988 26.713 27.740 -0.066 0.000 2.583 206 C HN 0.090 nan 8.230 nan 0.000 0.615 207 V N 2.073 121.954 119.914 -0.054 0.000 2.417 207 V HA 0.427 4.532 4.120 -0.025 0.000 0.291 207 V C 0.137 176.067 176.094 -0.273 0.000 1.024 207 V CA 0.319 62.480 62.300 -0.233 0.000 0.861 207 V CB 1.684 33.230 31.823 -0.462 0.000 0.985 207 V HN 0.436 nan 8.190 nan 0.000 0.436 208 T N 4.736 119.103 114.554 -0.312 0.000 2.729 208 T HA 0.262 4.597 4.350 -0.025 0.000 0.296 208 T C -0.474 173.946 174.700 -0.468 0.000 0.928 208 T CA 0.050 61.970 62.100 -0.300 0.000 1.045 208 T CB 0.077 68.785 68.868 -0.266 0.000 0.902 208 T HN 0.566 nan 8.240 nan 0.000 0.500 209 W N 3.746 124.804 121.300 -0.404 0.000 2.316 209 W HA 0.545 5.187 4.660 -0.029 0.000 0.311 209 W C -0.057 176.317 176.519 -0.242 0.000 1.217 209 W CA -0.710 56.403 57.345 -0.386 0.000 1.199 209 W CB 0.531 29.586 29.460 -0.675 0.000 1.202 209 W HN 0.457 nan 8.180 nan 0.000 0.528 210 I N 4.659 125.261 120.570 0.053 0.000 2.411 210 I HA 0.266 4.421 4.170 -0.025 0.000 0.284 210 I C -0.813 175.389 176.117 0.141 0.000 1.012 210 I CA -0.925 60.388 61.300 0.021 0.000 1.119 210 I CB 1.091 38.927 38.000 -0.274 0.000 1.261 210 I HN -0.089 nan 8.210 nan 0.000 0.448 211 V N 7.189 127.263 119.914 0.267 0.000 2.350 211 V HA 0.366 4.472 4.120 -0.025 0.000 0.285 211 V C 0.264 176.526 176.094 0.281 0.000 1.014 211 V CA -0.620 61.794 62.300 0.189 0.000 0.831 211 V CB 1.734 33.638 31.823 0.135 0.000 1.000 211 V HN 0.507 nan 8.190 nan 0.000 0.433 212 L N 4.306 125.590 121.223 0.101 0.000 2.453 212 L HA 0.218 4.543 4.340 -0.025 0.000 0.272 212 L C 1.735 178.671 176.870 0.109 0.000 1.182 212 L CA 0.076 54.961 54.840 0.075 0.000 0.858 212 L CB 0.417 42.479 42.059 0.005 0.000 1.120 212 L HN 0.717 nan 8.230 nan 0.000 0.474 213 K N 2.515 122.824 120.400 -0.152 0.000 2.097 213 K HA -0.089 4.216 4.320 -0.025 0.000 0.205 213 K C 0.686 177.297 176.600 0.017 0.000 1.050 213 K CA 0.939 57.083 56.287 -0.238 0.000 0.938 213 K CB 0.230 32.208 32.500 -0.871 0.000 0.718 213 K HN 0.626 nan 8.250 nan 0.000 0.442 214 E N 2.475 122.646 120.200 -0.047 0.000 2.152 214 E HA 0.145 4.480 4.350 -0.025 0.000 0.285 214 E C -2.369 174.261 176.600 0.050 0.000 1.043 214 E CA -2.752 53.646 56.400 -0.004 0.000 0.839 214 E CB 0.968 30.636 29.700 -0.054 0.000 1.069 214 E HN 0.153 nan 8.360 nan 0.000 0.399 215 P HA 0.122 nan 4.420 nan 0.000 0.276 215 P C -0.170 177.167 177.300 0.063 0.000 1.244 215 P CA -0.225 62.905 63.100 0.049 0.000 0.801 215 P CB 0.649 32.353 31.700 0.007 0.000 1.006 216 I N -2.117 118.497 120.570 0.073 0.000 2.577 216 I HA 0.474 4.629 4.170 -0.025 0.000 0.300 216 I C -0.151 176.018 176.117 0.088 0.000 0.990 216 I CA -0.537 60.809 61.300 0.077 0.000 1.283 216 I CB 1.136 39.189 38.000 0.088 0.000 1.411 216 I HN 0.059 nan 8.210 nan 0.000 0.515 217 S N 3.941 119.683 115.700 0.069 0.000 2.480 217 S HA 0.620 5.075 4.470 -0.025 0.000 0.286 217 S C -0.210 174.412 174.600 0.037 0.000 1.180 217 S CA -0.680 57.554 58.200 0.057 0.000 1.075 217 S CB 1.523 64.749 63.200 0.042 0.000 0.996 217 S HN 0.640 nan 8.310 nan 0.000 0.487 218 V N 1.013 120.934 119.914 0.011 0.000 2.914 218 V HA 0.881 4.986 4.120 -0.025 0.000 0.314 218 V C 0.060 176.117 176.094 -0.062 0.000 1.084 218 V CA -1.097 61.178 62.300 -0.041 0.000 0.963 218 V CB 1.655 33.411 31.823 -0.112 0.000 1.025 218 V HN 0.835 nan 8.190 nan 0.000 0.432 219 S N 1.365 117.016 115.700 -0.082 0.000 2.617 219 S HA 0.288 4.743 4.470 -0.025 0.000 0.269 219 S C 1.398 175.935 174.600 -0.105 0.000 1.292 219 S CA 0.411 58.568 58.200 -0.072 0.000 1.010 219 S CB 1.238 64.403 63.200 -0.058 0.000 0.944 219 S HN 1.495 nan 8.310 nan 0.000 0.536 220 S N 0.978 116.634 115.700 -0.074 0.000 2.374 220 S HA -0.202 4.253 4.470 -0.025 0.000 0.227 220 S C 1.571 176.110 174.600 -0.103 0.000 1.037 220 S CA 2.014 60.168 58.200 -0.077 0.000 1.024 220 S CB -0.878 62.295 63.200 -0.044 0.000 0.861 220 S HN 0.818 nan 8.310 nan 0.000 0.456 221 E N 0.982 121.128 120.200 -0.090 0.000 2.077 221 E HA -0.133 4.202 4.350 -0.025 0.000 0.193 221 E C 2.385 178.897 176.600 -0.146 0.000 0.989 221 E CA 1.376 57.721 56.400 -0.092 0.000 0.800 221 E CB -0.271 29.390 29.700 -0.064 0.000 0.746 221 E HN 0.633 nan 8.360 nan 0.000 0.452 222 Q N 0.037 119.724 119.800 -0.188 0.000 2.030 222 Q HA -0.152 4.173 4.340 -0.025 0.000 0.204 222 Q C 2.382 178.052 176.000 -0.551 0.000 0.986 222 Q CA 1.597 57.217 55.803 -0.305 0.000 0.843 222 Q CB -0.344 28.220 28.738 -0.290 0.000 0.904 222 Q HN 0.225 nan 8.270 nan 0.000 0.420 223 V N 0.753 120.329 119.914 -0.563 0.000 2.515 223 V HA -0.198 3.907 4.120 -0.025 0.000 0.250 223 V C 1.986 177.859 176.094 -0.369 0.000 1.058 223 V CA 1.182 63.063 62.300 -0.699 0.000 1.064 223 V CB -0.250 31.316 31.823 -0.428 0.000 0.675 223 V HN 0.325 nan 8.190 nan 0.000 0.461 224 L N -0.243 120.856 121.223 -0.208 0.000 2.042 224 L HA -0.241 4.084 4.340 -0.025 0.000 0.210 224 L C 2.635 179.458 176.870 -0.078 0.000 1.076 224 L CA 2.159 56.942 54.840 -0.095 0.000 0.749 224 L CB -0.577 41.444 42.059 -0.064 0.000 0.893 224 L HN 0.276 nan 8.230 nan 0.000 0.432 225 K N -0.931 119.399 120.400 -0.117 0.000 2.097 225 K HA -0.156 4.149 4.320 -0.025 0.000 0.206 225 K C 2.078 178.671 176.600 -0.012 0.000 1.049 225 K CA 1.202 57.449 56.287 -0.067 0.000 0.933 225 K CB -0.212 32.240 32.500 -0.079 0.000 0.717 225 K HN 0.056 nan 8.250 nan 0.000 0.442 226 F N 1.565 121.274 119.950 -0.402 0.000 2.126 226 F HA -0.142 4.378 4.527 -0.012 0.000 0.299 226 F C 1.972 177.621 175.800 -0.252 0.000 1.096 226 F CA 1.256 58.867 58.000 -0.649 0.000 1.255 226 F CB -0.537 37.620 39.000 -1.406 0.000 0.997 226 F HN -0.045 nan 8.300 nan 0.000 0.479 227 R N 0.045 120.612 120.500 0.112 0.000 2.339 227 R HA -0.072 4.253 4.340 -0.025 0.000 0.199 227 R C 1.648 178.040 176.300 0.154 0.000 1.018 227 R CA 0.465 56.734 56.100 0.282 0.000 1.036 227 R CB -0.216 30.216 30.300 0.219 0.000 0.899 227 R HN 0.289 nan 8.270 nan 0.000 0.473 228 K N 0.246 120.694 120.400 0.079 0.000 2.379 228 K HA 0.120 4.425 4.320 -0.025 0.000 0.194 228 K C 0.485 177.100 176.600 0.026 0.000 1.031 228 K CA 0.017 56.326 56.287 0.037 0.000 1.037 228 K CB 0.274 32.775 32.500 0.002 0.000 0.824 228 K HN 0.060 nan 8.250 nan 0.000 0.516 229 L N 1.295 122.549 121.223 0.051 0.000 2.473 229 L HA -0.026 4.299 4.340 -0.025 0.000 0.265 229 L C 0.156 177.016 176.870 -0.016 0.000 1.243 229 L CA 0.347 55.208 54.840 0.034 0.000 0.822 229 L CB 0.193 42.328 42.059 0.126 0.000 1.101 229 L HN 0.158 nan 8.230 nan 0.000 0.507 230 N N -0.433 118.245 118.700 -0.036 0.000 2.284 230 N HA 0.246 4.971 4.740 -0.025 0.000 0.300 230 N C -0.022 175.468 175.510 -0.034 0.000 1.047 230 N CA -0.679 52.341 53.050 -0.050 0.000 0.821 230 N CB 1.576 40.069 38.487 0.010 0.000 1.337 230 N HN 0.354 nan 8.380 nan 0.000 0.482 231 F N 0.602 120.594 119.950 0.070 0.000 2.259 231 F HA -0.069 4.419 4.527 -0.064 0.000 0.298 231 F C 1.642 177.451 175.800 0.015 0.000 1.088 231 F CA 0.389 58.419 58.000 0.049 0.000 1.358 231 F CB -0.278 38.758 39.000 0.059 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.736 119.563 118.700 0.210 0.000 2.445 232 N HA 0.196 4.921 4.740 -0.025 0.000 0.264 232 N C 0.502 176.047 175.510 0.058 0.000 1.227 232 N CA 0.178 53.294 53.050 0.111 0.000 0.963 232 N CB 0.806 39.348 38.487 0.092 0.000 1.188 232 N HN 0.086 nan 8.380 nan 0.000 0.491 233 G N -0.527 108.288 108.800 0.026 0.000 2.599 233 G HA2 0.060 4.005 3.960 -0.025 0.000 0.264 233 G HA3 0.060 4.005 3.960 -0.025 0.000 0.264 233 G C -0.267 174.638 174.900 0.008 0.000 1.200 233 G CA -0.519 44.585 45.100 0.007 0.000 0.896 233 G HN 0.760 nan 8.290 nan 0.000 0.536 234 E N -0.425 119.775 120.200 -0.001 0.000 2.502 234 E HA 0.246 4.581 4.350 -0.025 0.000 0.261 234 E C 1.380 177.980 176.600 -0.000 0.000 0.974 234 E CA 0.924 57.323 56.400 -0.002 0.000 0.936 234 E CB -0.039 29.656 29.700 -0.008 0.000 0.926 234 E HN 1.063 nan 8.360 nan 0.000 0.459 235 G N 3.483 112.285 108.800 0.003 0.000 2.179 235 G HA2 -0.309 3.636 3.960 -0.025 0.000 0.257 235 G HA3 -0.309 3.636 3.960 -0.025 0.000 0.257 235 G C -0.149 174.755 174.900 0.006 0.000 1.010 235 G CA 0.743 45.845 45.100 0.003 0.000 0.736 235 G HN 0.602 nan 8.290 nan 0.000 0.513 236 E N -0.088 120.119 120.200 0.012 0.000 2.243 236 E HA 0.488 4.823 4.350 -0.025 0.000 0.260 236 E C -2.448 174.167 176.600 0.026 0.000 0.985 236 E CA -2.286 54.124 56.400 0.017 0.000 0.858 236 E CB 1.069 30.781 29.700 0.019 0.000 1.210 236 E HN 0.089 nan 8.360 nan 0.000 0.411 237 P HA -0.041 nan 4.420 nan 0.000 0.265 237 P C -0.858 176.474 177.300 0.053 0.000 1.193 237 P CA 0.245 63.367 63.100 0.037 0.000 0.765 237 P CB 0.392 32.114 31.700 0.038 0.000 0.823 238 E N 2.727 122.957 120.200 0.051 0.000 2.324 238 E HA 0.043 4.378 4.350 -0.025 0.000 0.271 238 E C -0.637 176.013 176.600 0.084 0.000 1.028 238 E CA -0.121 56.314 56.400 0.058 0.000 0.890 238 E CB 0.350 30.076 29.700 0.043 0.000 1.004 238 E HN 0.383 nan 8.360 nan 0.000 0.431 239 E N 4.867 125.135 120.200 0.114 0.000 2.235 239 E HA 0.228 4.563 4.350 -0.025 0.000 0.252 239 E C -0.645 176.029 176.600 0.122 0.000 0.886 239 E CA -0.434 56.073 56.400 0.179 0.000 0.767 239 E CB 1.283 31.164 29.700 0.302 0.000 1.205 239 E HN 0.472 nan 8.360 nan 0.000 0.421 240 L N 2.754 124.018 121.223 0.068 0.000 2.514 240 L HA 0.105 4.430 4.340 -0.025 0.000 0.280 240 L C 0.662 177.352 176.870 -0.302 0.000 1.223 240 L CA 0.286 55.106 54.840 -0.034 0.000 0.864 240 L CB 0.244 42.326 42.059 0.037 0.000 1.118 240 L HN 0.552 nan 8.230 nan 0.000 0.494 241 M N 5.797 125.095 119.600 -0.504 0.000 2.618 241 M HA 0.302 4.767 4.480 -0.025 0.000 0.322 241 M C -0.730 175.328 176.300 -0.403 0.000 1.471 241 M CA -0.224 54.421 55.300 -1.092 0.000 1.450 241 M CB -0.171 32.123 32.600 -0.511 0.000 1.444 241 M HN 0.463 nan 8.290 nan 0.000 0.471 242 V N 0.783 120.459 119.914 -0.397 0.000 3.147 242 V HA 0.545 4.650 4.120 -0.025 0.000 0.306 242 V C -0.465 175.616 176.094 -0.021 0.000 1.209 242 V CA -0.994 61.258 62.300 -0.081 0.000 1.023 242 V CB 1.982 33.896 31.823 0.152 0.000 1.059 242 V HN 0.719 nan 8.190 nan 0.000 0.435 243 D N 2.223 122.643 120.400 0.034 0.000 2.689 243 D HA -0.157 4.468 4.640 -0.025 0.000 0.237 243 D C 0.280 176.374 176.300 -0.343 0.000 1.148 243 D CA 1.389 55.424 54.000 0.059 0.000 0.656 243 D CB -0.920 39.916 40.800 0.060 0.000 1.050 243 D HN 1.071 nan 8.370 nan 0.000 0.426 244 N N 0.295 118.724 118.700 -0.451 0.000 2.802 244 N HA 0.048 4.773 4.740 -0.025 0.000 0.288 244 N C -0.148 175.041 175.510 -0.535 0.000 1.268 244 N CA -0.566 51.778 53.050 -1.178 0.000 1.035 244 N CB -0.437 37.618 38.487 -0.721 0.000 1.353 244 N HN 0.432 nan 8.380 nan 0.000 0.522 245 W N -0.526 120.623 121.300 -0.251 0.000 2.736 245 W HA 0.528 5.172 4.660 -0.027 0.000 0.335 245 W C -0.397 176.246 176.519 0.208 0.000 1.059 245 W CA -1.091 56.306 57.345 0.085 0.000 1.226 245 W CB 0.731 30.234 29.460 0.071 0.000 1.416 245 W HN -0.136 nan 8.180 nan 0.000 0.505 246 R N 3.590 124.331 120.500 0.401 0.000 2.357 246 R HA 0.379 4.704 4.340 -0.025 0.000 0.296 246 R C -2.144 174.294 176.300 0.230 0.000 1.052 246 R CA -1.374 54.822 56.100 0.160 0.000 0.988 246 R CB 1.030 31.436 30.300 0.177 0.000 1.025 246 R HN 0.119 nan 8.270 nan 0.000 0.469 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.047 176.291 177.300 0.063 0.000 1.240 247 P CA -0.311 62.917 63.100 0.214 0.000 0.791 247 P CB 0.556 32.307 31.700 0.085 0.000 0.978 248 A N 2.014 124.863 122.820 0.048 0.000 2.565 248 A HA 0.074 4.379 4.320 -0.025 0.000 0.237 248 A C 0.355 177.910 177.584 -0.049 0.000 1.053 248 A CA 0.407 52.420 52.037 -0.039 0.000 0.755 248 A CB -0.554 18.422 19.000 -0.041 0.000 0.980 248 A HN 0.411 nan 8.150 nan 0.000 0.506 249 Q N 1.127 120.887 119.800 -0.068 0.000 2.241 249 Q HA 0.487 4.812 4.340 -0.025 0.000 0.262 249 Q C -2.520 173.447 176.000 -0.055 0.000 1.014 249 Q CA -2.135 53.637 55.803 -0.052 0.000 0.885 249 Q CB 0.375 29.095 28.738 -0.029 0.000 1.311 249 Q HN 0.484 nan 8.270 nan 0.000 0.461 250 P HA -0.030 nan 4.420 nan 0.000 0.264 250 P C 0.525 177.803 177.300 -0.037 0.000 1.193 250 P CA -0.051 63.025 63.100 -0.040 0.000 0.763 250 P CB 0.463 32.146 31.700 -0.029 0.000 0.810 251 L N 3.940 125.131 121.223 -0.053 0.000 2.156 251 L HA -0.073 4.252 4.340 -0.025 0.000 0.208 251 L C 1.057 177.919 176.870 -0.014 0.000 1.095 251 L CA 1.523 56.327 54.840 -0.059 0.000 0.770 251 L CB -0.798 41.209 42.059 -0.086 0.000 0.914 251 L HN 0.427 nan 8.230 nan 0.000 0.439 252 K N -1.148 119.246 120.400 -0.010 0.000 1.882 252 K HA -0.357 3.948 4.320 -0.025 0.000 0.199 252 K C 0.288 176.897 176.600 0.014 0.000 1.562 252 K CA 1.576 57.867 56.287 0.006 0.000 0.515 252 K CB -1.302 31.209 32.500 0.018 0.000 0.682 252 K HN 0.308 nan 8.250 nan 0.000 0.843 253 N N 2.204 120.920 118.700 0.027 0.000 3.250 253 N HA 0.126 4.851 4.740 -0.025 0.000 0.307 253 N C -1.232 174.307 175.510 0.048 0.000 1.355 253 N CA 0.136 53.205 53.050 0.031 0.000 1.192 253 N CB 0.040 38.546 38.487 0.032 0.000 1.478 253 N HN 0.233 nan 8.380 nan 0.000 0.543 254 R N 0.080 120.608 120.500 0.047 0.000 2.795 254 R HA 0.394 4.719 4.340 -0.025 0.000 0.275 254 R C -0.823 175.512 176.300 0.058 0.000 0.981 254 R CA -0.770 55.375 56.100 0.076 0.000 0.917 254 R CB 1.981 32.354 30.300 0.121 0.000 1.202 254 R HN 0.287 nan 8.270 nan 0.000 0.469 255 Q N 2.220 122.072 119.800 0.086 0.000 2.333 255 Q HA 0.407 4.732 4.340 -0.025 0.000 0.268 255 Q C -0.611 175.460 176.000 0.118 0.000 1.007 255 Q CA -0.525 55.322 55.803 0.073 0.000 0.810 255 Q CB 2.404 31.180 28.738 0.064 0.000 1.264 255 Q HN 0.434 nan 8.270 nan 0.000 0.452 256 I N 3.397 124.019 120.570 0.088 0.000 2.396 256 I HA 0.164 4.319 4.170 -0.025 0.000 0.289 256 I C 0.204 176.419 176.117 0.163 0.000 1.056 256 I CA -0.300 61.089 61.300 0.149 0.000 1.365 256 I CB 0.307 38.324 38.000 0.028 0.000 1.407 256 I HN 0.215 nan 8.210 nan 0.000 0.509 257 K N 5.463 125.991 120.400 0.213 0.000 2.123 257 K HA 0.734 5.039 4.320 -0.025 0.000 0.259 257 K C -0.527 176.176 176.600 0.172 0.000 0.960 257 K CA -0.617 55.757 56.287 0.144 0.000 0.872 257 K CB 2.203 34.762 32.500 0.099 0.000 1.079 257 K HN 0.641 nan 8.250 nan 0.000 0.440 258 A N 0.836 123.658 122.820 0.004 0.000 2.317 258 A HA 0.309 4.614 4.320 -0.025 0.000 0.327 258 A C 0.846 178.208 177.584 -0.370 0.000 1.178 258 A CA -0.521 51.334 52.037 -0.304 0.000 0.817 258 A CB 0.717 19.291 19.000 -0.711 0.000 1.189 258 A HN 0.738 nan 8.150 nan 0.000 0.489 259 S N 0.819 116.189 115.700 -0.549 0.000 2.603 259 S HA 0.261 4.716 4.470 -0.025 0.000 0.220 259 S C 0.111 174.701 174.600 -0.017 0.000 0.967 259 S CA 0.275 58.207 58.200 -0.446 0.000 0.920 259 S CB -0.787 61.737 63.200 -1.126 0.000 0.773 259 S HN 1.089 nan 8.310 nan 0.000 0.529 260 F N -0.601 119.301 119.950 -0.079 0.000 2.588 260 F HA 0.845 5.357 4.527 -0.025 0.000 0.314 260 F C -0.148 175.455 175.800 -0.328 0.000 1.069 260 F CA -1.508 56.384 58.000 -0.180 0.000 0.931 260 F CB 0.958 39.803 39.000 -0.258 0.000 1.260 260 F HN -0.035 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.119 120.400 -0.468 0.000 2.780 261 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 261 K CA 0.000 56.035 56.287 -0.419 0.000 0.838 261 K CB 0.000 32.502 32.500 0.004 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543