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 2d0d_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLEIGKSILA AGVLTNYHDV GEGQPVILIH GSGPGVSAYA NWRLTIPALS DATA SEQUENCE KFYRVIAPDM VGFGFTDRPE NYNYSKDSWV DHIIGIMDAL EIEKAHIVGN DATA SEQUENCE SFGGGLAIAT ALRYSERVDR MVLMGAVGTR FDVTEGLNAV WGYTPSIENM DATA SEQUENCE RNLLDIFAYD RSLVTDELAR LRYEASIQPG FQESFSSMFP EPRQRWIDAL DATA SEQUENCE ASSDEDIKTL PNETLIIHGR EDQVVPLSSS LRLGELIDRA QLHVFGRCGH DATA SEQUENCE WTQIEQTDRF NRLVVEFFNE A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.381 175.510 -0.214 0.000 1.280 3 N CA 0.000 52.953 53.050 -0.161 0.000 0.885 3 N CB 0.000 38.349 38.487 -0.230 0.000 1.341 4 L N 1.904 122.999 121.223 -0.213 0.000 2.450 4 L HA -0.021 4.316 4.340 -0.005 0.000 0.224 4 L C 1.638 178.169 176.870 -0.566 0.000 1.149 4 L CA 0.964 55.554 54.840 -0.416 0.000 0.816 4 L CB 0.047 41.807 42.059 -0.499 0.000 0.932 4 L HN 0.552 nan 8.230 nan 0.000 0.449 5 E N 0.186 120.259 120.200 -0.213 0.000 2.347 5 E HA 0.008 4.355 4.350 -0.005 0.000 0.196 5 E C 0.537 177.217 176.600 0.133 0.000 1.008 5 E CA 0.297 56.769 56.400 0.121 0.000 0.852 5 E CB 0.213 30.177 29.700 0.439 0.000 0.783 5 E HN 0.469 nan 8.360 nan 0.000 0.505 6 I N 0.702 121.131 120.570 -0.235 0.000 2.342 6 I HA 0.164 4.331 4.170 -0.005 0.000 0.291 6 I C 0.865 176.829 176.117 -0.254 0.000 1.010 6 I CA -0.400 60.707 61.300 -0.322 0.000 1.308 6 I CB 1.548 39.239 38.000 -0.515 0.000 1.400 6 I HN -0.020 nan 8.210 nan 0.000 0.488 7 G N 5.931 114.499 108.800 -0.387 0.000 3.069 7 G HA2 0.401 4.358 3.960 -0.005 0.000 0.205 7 G HA3 0.401 4.358 3.960 -0.005 0.000 0.205 7 G C -0.378 174.284 174.900 -0.397 0.000 1.771 7 G CA -0.342 44.431 45.100 -0.546 0.000 0.739 7 G HN 0.439 nan 8.290 nan 0.000 0.784 8 K N -0.235 119.839 120.400 -0.543 0.000 2.139 8 K HA 0.641 4.958 4.320 -0.005 0.000 0.243 8 K C -0.911 175.597 176.600 -0.154 0.000 0.983 8 K CA -0.383 55.655 56.287 -0.415 0.000 0.890 8 K CB 1.894 33.991 32.500 -0.671 0.000 1.090 8 K HN 0.308 nan 8.250 nan 0.000 0.445 9 S N 1.151 116.895 115.700 0.074 0.000 2.500 9 S HA 0.685 5.152 4.470 -0.005 0.000 0.301 9 S C -1.208 173.563 174.600 0.283 0.000 1.092 9 S CA -0.758 57.566 58.200 0.207 0.000 1.030 9 S CB 0.480 63.742 63.200 0.103 0.000 1.031 9 S HN 0.562 nan 8.310 nan 0.000 0.483 10 I N 3.629 124.344 120.570 0.242 0.000 2.841 10 I HA 0.464 4.631 4.170 -0.005 0.000 0.298 10 I C -1.782 174.371 176.117 0.061 0.000 1.304 10 I CA -1.061 60.306 61.300 0.112 0.000 1.019 10 I CB 1.767 39.753 38.000 -0.023 0.000 1.282 10 I HN 0.656 nan 8.210 nan 0.000 0.432 11 L N 7.028 128.275 121.223 0.041 0.000 2.313 11 L HA 0.720 5.057 4.340 -0.005 0.000 0.282 11 L C -0.422 176.466 176.870 0.030 0.000 1.092 11 L CA 0.346 55.211 54.840 0.042 0.000 0.831 11 L CB 0.789 42.867 42.059 0.033 0.000 1.159 11 L HN 0.611 nan 8.230 nan 0.000 0.442 12 A N 4.841 127.704 122.820 0.071 0.000 2.375 12 A HA 0.711 5.028 4.320 -0.005 0.000 0.295 12 A C 0.566 178.244 177.584 0.157 0.000 1.066 12 A CA -0.178 51.909 52.037 0.084 0.000 0.722 12 A CB 1.112 20.147 19.000 0.059 0.000 1.206 12 A HN 1.953 nan 8.150 nan 0.000 0.435 13 A N 1.514 124.398 122.820 0.106 0.000 2.832 13 A HA 0.237 4.554 4.320 -0.005 0.000 0.280 13 A C 2.037 179.672 177.584 0.085 0.000 1.464 13 A CA 1.909 54.012 52.037 0.110 0.000 0.804 13 A CB -1.707 17.403 19.000 0.183 0.000 1.020 13 A HN 3.129 nan 8.150 nan 0.000 0.563 14 G N -3.905 104.931 108.800 0.059 0.000 2.162 14 G HA2 0.017 3.973 3.960 -0.005 0.000 0.260 14 G HA3 0.017 3.973 3.960 -0.005 0.000 0.260 14 G C 0.272 175.184 174.900 0.021 0.000 0.976 14 G CA 0.630 45.753 45.100 0.039 0.000 0.655 14 G HN 1.895 nan 8.290 nan 0.000 0.533 15 V N 0.994 120.918 119.914 0.018 0.000 2.448 15 V HA 0.623 4.740 4.120 -0.005 0.000 0.295 15 V C 0.426 176.541 176.094 0.035 0.000 1.025 15 V CA -1.033 61.245 62.300 -0.038 0.000 0.859 15 V CB 1.772 33.471 31.823 -0.205 0.000 0.988 15 V HN 0.363 nan 8.190 nan 0.000 0.431 16 L N 5.240 126.481 121.223 0.029 0.000 2.500 16 L HA 0.344 4.681 4.340 -0.005 0.000 0.272 16 L C 0.389 177.331 176.870 0.119 0.000 1.149 16 L CA 1.271 56.154 54.840 0.072 0.000 0.897 16 L CB 0.443 42.537 42.059 0.059 0.000 1.178 16 L HN 0.815 nan 8.230 nan 0.000 0.473 17 T N 4.342 119.001 114.554 0.175 0.000 2.797 17 T HA 0.302 4.649 4.350 -0.005 0.000 0.279 17 T C -0.315 174.565 174.700 0.299 0.000 0.991 17 T CA -0.564 61.690 62.100 0.257 0.000 0.979 17 T CB 1.026 70.072 68.868 0.298 0.000 0.943 17 T HN 0.591 nan 8.240 nan 0.000 0.444 18 N N 2.328 121.217 118.700 0.315 0.000 2.472 18 N HA 0.482 5.219 4.740 -0.005 0.000 0.277 18 N C -1.116 174.612 175.510 0.363 0.000 1.081 18 N CA -0.385 52.840 53.050 0.291 0.000 0.973 18 N CB 0.340 39.004 38.487 0.296 0.000 1.105 18 N HN 0.681 nan 8.380 nan 0.000 0.470 19 Y N 0.004 120.303 120.300 -0.003 0.000 2.656 19 Y HA 0.481 5.028 4.550 -0.005 0.000 0.334 19 Y C -1.568 174.204 175.900 -0.213 0.000 1.179 19 Y CA -1.111 56.995 58.100 0.010 0.000 1.050 19 Y CB 0.879 39.379 38.460 0.066 0.000 1.308 19 Y HN 0.424 nan 8.280 nan 0.000 0.456 20 H N 1.353 120.459 119.070 0.061 0.000 2.524 20 H HA 0.431 4.984 4.556 -0.005 0.000 0.353 20 H C -1.467 173.898 175.328 0.061 0.000 1.136 20 H CA -0.651 55.379 56.048 -0.030 0.000 1.193 20 H CB 2.385 32.224 29.762 0.128 0.000 1.558 20 H HN 0.721 nan 8.280 nan 0.000 0.515 21 D N 2.730 123.177 120.400 0.078 0.000 2.476 21 D HA 0.289 4.926 4.640 -0.005 0.000 0.251 21 D C -1.335 175.023 176.300 0.096 0.000 1.291 21 D CA -0.407 53.675 54.000 0.138 0.000 0.939 21 D CB 1.046 41.942 40.800 0.160 0.000 1.221 21 D HN 0.174 nan 8.370 nan 0.000 0.567 22 V N 2.251 122.231 119.914 0.110 0.000 2.638 22 V HA 0.963 5.080 4.120 -0.005 0.000 0.306 22 V C 0.712 176.850 176.094 0.073 0.000 1.052 22 V CA -0.014 62.336 62.300 0.083 0.000 0.885 22 V CB 1.201 33.081 31.823 0.096 0.000 0.999 22 V HN 0.857 nan 8.190 nan 0.000 0.424 23 G N 4.225 113.052 108.800 0.045 0.000 2.655 23 G HA2 -0.007 3.950 3.960 -0.005 0.000 0.680 23 G HA3 -0.007 3.950 3.960 -0.005 0.000 0.680 23 G C -1.063 173.854 174.900 0.028 0.000 1.302 23 G CA -0.506 44.612 45.100 0.031 0.000 0.872 23 G HN 0.761 nan 8.290 nan 0.000 0.540 24 E N -0.750 119.456 120.200 0.010 0.000 2.393 24 E HA 0.705 5.052 4.350 -0.005 0.000 0.273 24 E C 0.486 177.083 176.600 -0.005 0.000 0.918 24 E CA -0.237 56.166 56.400 0.004 0.000 0.773 24 E CB 2.106 31.800 29.700 -0.011 0.000 1.275 24 E HN 2.280 nan 8.360 nan 0.000 0.451 25 G N 1.285 110.083 108.800 -0.004 0.000 2.418 25 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.206 25 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.206 25 G C -0.700 174.210 174.900 0.017 0.000 1.202 25 G CA -0.353 44.737 45.100 -0.016 0.000 1.061 25 G HN 0.529 nan 8.290 nan 0.000 0.563 26 Q N 2.572 122.398 119.800 0.044 0.000 2.263 26 Q HA 0.435 4.772 4.340 -0.005 0.000 0.289 26 Q C -1.784 174.277 176.000 0.102 0.000 1.061 26 Q CA -0.441 55.410 55.803 0.080 0.000 0.927 26 Q CB 0.706 29.570 28.738 0.210 0.000 1.154 26 Q HN 0.535 nan 8.270 nan 0.000 0.378 27 P HA 0.110 nan 4.420 nan 0.000 0.279 27 P C -1.138 176.067 177.300 -0.160 0.000 1.239 27 P CA -0.250 62.812 63.100 -0.063 0.000 0.789 27 P CB 1.118 32.768 31.700 -0.084 0.000 0.933 28 V N 4.642 124.492 119.914 -0.106 0.000 2.577 28 V HA 0.310 4.427 4.120 -0.005 0.000 0.303 28 V C 0.099 176.133 176.094 -0.100 0.000 1.042 28 V CA -0.661 61.537 62.300 -0.170 0.000 0.872 28 V CB 1.968 33.680 31.823 -0.185 0.000 0.998 28 V HN 0.381 nan 8.190 nan 0.000 0.423 29 I N 5.671 126.178 120.570 -0.105 0.000 2.336 29 I HA 0.460 4.627 4.170 -0.005 0.000 0.292 29 I C -0.212 175.824 176.117 -0.136 0.000 0.991 29 I CA -0.487 60.760 61.300 -0.088 0.000 1.227 29 I CB 1.474 39.431 38.000 -0.071 0.000 1.366 29 I HN 0.393 nan 8.210 nan 0.000 0.466 30 L N 6.343 127.435 121.223 -0.219 0.000 2.282 30 L HA 0.512 4.849 4.340 -0.005 0.000 0.288 30 L C -0.388 176.406 176.870 -0.128 0.000 1.033 30 L CA -0.590 53.954 54.840 -0.494 0.000 0.807 30 L CB 1.612 42.950 42.059 -1.201 0.000 1.209 30 L HN 0.319 nan 8.230 nan 0.000 0.423 31 I N 2.905 123.525 120.570 0.082 0.000 2.354 31 I HA 0.222 4.389 4.170 -0.005 0.000 0.286 31 I C 0.298 176.689 176.117 0.458 0.000 1.007 31 I CA -0.636 60.772 61.300 0.180 0.000 1.167 31 I CB 0.908 38.909 38.000 0.002 0.000 1.320 31 I HN 0.646 nan 8.210 nan 0.000 0.458 32 H N 4.138 123.548 119.070 0.566 0.000 2.703 32 H HA 0.569 5.121 4.556 -0.005 0.000 0.377 32 H C 0.735 176.174 175.328 0.186 0.000 1.392 32 H CA -0.324 55.898 56.048 0.290 0.000 1.458 32 H CB 0.212 30.051 29.762 0.128 0.000 1.529 32 H HN 0.609 nan 8.280 nan 0.000 0.619 33 G N -1.116 107.867 108.800 0.306 0.000 2.508 33 G HA2 0.327 4.284 3.960 -0.005 0.000 0.278 33 G HA3 0.327 4.284 3.960 -0.005 0.000 0.278 33 G C -0.015 175.007 174.900 0.204 0.000 1.389 33 G CA -0.349 44.938 45.100 0.311 0.000 1.050 33 G HN 0.981 nan 8.290 nan 0.000 0.522 34 S N -1.154 114.613 115.700 0.112 0.000 2.711 34 S HA 0.463 4.930 4.470 -0.005 0.000 0.247 34 S C 0.727 175.592 174.600 0.441 0.000 1.079 34 S CA 0.054 58.226 58.200 -0.046 0.000 1.050 34 S CB 0.283 63.339 63.200 -0.240 0.000 0.885 34 S HN 0.884 nan 8.310 nan 0.000 0.498 35 G N 2.544 111.504 108.800 0.266 0.000 2.599 35 G HA2 0.528 4.485 3.960 -0.005 0.000 0.264 35 G HA3 0.528 4.485 3.960 -0.005 0.000 0.264 35 G C -2.709 172.075 174.900 -0.192 0.000 1.200 35 G CA -1.779 43.413 45.100 0.155 0.000 0.896 35 G HN 0.313 nan 8.290 nan 0.000 0.536 36 P HA 0.151 nan 4.420 nan 0.000 0.271 36 P C 0.814 177.805 177.300 -0.515 0.000 1.220 36 P CA 1.133 63.567 63.100 -1.110 0.000 0.768 36 P CB 1.085 31.957 31.700 -1.380 0.000 0.848 37 G N 1.700 110.361 108.800 -0.232 0.000 2.184 37 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.264 37 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.264 37 G C 0.171 175.058 174.900 -0.023 0.000 0.975 37 G CA 0.063 45.139 45.100 -0.040 0.000 0.642 37 G HN 0.654 nan 8.290 nan 0.000 0.536 38 V N 1.177 121.048 119.914 -0.072 0.000 2.999 38 V HA 0.609 4.726 4.120 -0.005 0.000 0.307 38 V C 0.715 176.717 176.094 -0.155 0.000 1.084 38 V CA 1.236 63.460 62.300 -0.127 0.000 1.155 38 V CB 1.608 33.333 31.823 -0.164 0.000 0.975 38 V HN 1.782 nan 8.190 nan 0.000 0.490 39 S N 3.793 119.375 115.700 -0.196 0.000 2.588 39 S HA 0.698 5.165 4.470 -0.005 0.000 0.269 39 S C 0.467 175.048 174.600 -0.032 0.000 1.157 39 S CA -0.153 57.987 58.200 -0.099 0.000 0.824 39 S CB 1.328 64.652 63.200 0.206 0.000 1.126 39 S HN 1.535 nan 8.310 nan 0.000 0.464 40 A N 0.848 123.815 122.820 0.244 0.000 1.908 40 A HA -0.019 4.298 4.320 -0.005 0.000 0.218 40 A C 1.832 179.632 177.584 0.359 0.000 1.181 40 A CA 1.973 54.312 52.037 0.502 0.000 0.627 40 A CB -1.458 17.939 19.000 0.661 0.000 0.818 40 A HN 1.100 nan 8.150 nan 0.000 0.445 41 Y N 0.494 120.871 120.300 0.129 0.000 2.181 41 Y HA -0.068 4.479 4.550 -0.005 0.000 0.288 41 Y C 2.704 178.575 175.900 -0.049 0.000 1.146 41 Y CA 1.141 59.194 58.100 -0.078 0.000 1.164 41 Y CB -0.575 37.789 38.460 -0.160 0.000 0.982 41 Y HN 0.313 nan 8.280 nan 0.000 0.515 42 A N 0.097 122.906 122.820 -0.018 0.000 1.908 42 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 42 A C 2.188 179.584 177.584 -0.312 0.000 1.181 42 A CA 2.044 53.986 52.037 -0.158 0.000 0.627 42 A CB -0.993 17.965 19.000 -0.069 0.000 0.818 42 A HN 0.680 nan 8.150 nan 0.000 0.445 43 N N -2.001 116.490 118.700 -0.348 0.000 2.171 43 N HA -0.129 4.608 4.740 -0.005 0.000 0.184 43 N C 0.990 176.043 175.510 -0.762 0.000 1.021 43 N CA 1.217 53.879 53.050 -0.646 0.000 0.854 43 N CB -0.067 37.890 38.487 -0.883 0.000 0.994 43 N HN 0.752 nan 8.380 nan 0.000 0.426 44 W N 1.153 122.361 121.300 -0.154 0.000 3.005 44 W HA 0.253 4.909 4.660 -0.006 0.000 0.374 44 W C 1.620 177.983 176.519 -0.259 0.000 1.076 44 W CA -0.774 56.480 57.345 -0.152 0.000 1.794 44 W CB 0.260 29.703 29.460 -0.027 0.000 1.113 44 W HN -0.005 nan 8.180 nan 0.000 0.584 45 R N 0.907 121.208 120.500 -0.332 0.000 2.159 45 R HA -0.131 4.206 4.340 -0.005 0.000 0.237 45 R C 1.105 177.267 176.300 -0.229 0.000 1.131 45 R CA 1.287 57.069 56.100 -0.530 0.000 0.982 45 R CB -0.844 28.872 30.300 -0.974 0.000 0.868 45 R HN 0.316 nan 8.270 nan 0.000 0.453 46 L N 0.551 121.678 121.223 -0.160 0.000 2.607 46 L HA 0.149 4.486 4.340 -0.005 0.000 0.228 46 L C 1.145 178.027 176.870 0.019 0.000 1.123 46 L CA 0.310 55.097 54.840 -0.089 0.000 0.890 46 L CB 0.381 42.353 42.059 -0.145 0.000 1.103 46 L HN 0.204 nan 8.230 nan 0.000 0.468 47 T N -0.626 113.989 114.554 0.102 0.000 3.046 47 T HA 0.131 4.478 4.350 -0.005 0.000 0.242 47 T C 1.936 176.738 174.700 0.170 0.000 1.018 47 T CA 0.316 62.546 62.100 0.217 0.000 1.131 47 T CB 0.242 69.361 68.868 0.418 0.000 0.904 47 T HN 0.054 nan 8.240 nan 0.000 0.459 48 I N 1.970 122.623 120.570 0.139 0.000 2.151 48 I HA -0.148 4.019 4.170 -0.005 0.000 0.243 48 I C -0.817 175.359 176.117 0.098 0.000 1.080 48 I CA 1.514 62.882 61.300 0.112 0.000 1.339 48 I CB -1.324 36.740 38.000 0.107 0.000 1.039 48 I HN 0.181 nan 8.210 nan 0.000 0.409 49 P HA -0.210 nan 4.420 nan 0.000 0.216 49 P C 1.464 178.798 177.300 0.057 0.000 1.153 49 P CA 2.040 65.173 63.100 0.054 0.000 0.858 49 P CB -0.020 31.703 31.700 0.039 0.000 0.789 50 A N -1.154 121.722 122.820 0.093 0.000 1.872 50 A HA -0.132 4.185 4.320 -0.005 0.000 0.214 50 A C 2.039 179.738 177.584 0.190 0.000 1.187 50 A CA 1.443 53.558 52.037 0.130 0.000 0.614 50 A CB -1.584 17.509 19.000 0.155 0.000 0.826 50 A HN 0.059 nan 8.150 nan 0.000 0.442 51 L N 0.896 122.248 121.223 0.215 0.000 2.093 51 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 51 L C 2.837 179.882 176.870 0.291 0.000 1.085 51 L CA 2.147 57.175 54.840 0.314 0.000 0.755 51 L CB -0.657 41.554 42.059 0.254 0.000 0.904 51 L HN 0.558 nan 8.230 nan 0.000 0.435 52 S N -1.530 114.260 115.700 0.151 0.000 2.500 52 S HA -0.125 4.342 4.470 -0.005 0.000 0.239 52 S C 1.802 176.377 174.600 -0.042 0.000 0.989 52 S CA 0.523 58.774 58.200 0.085 0.000 0.951 52 S CB -0.344 62.892 63.200 0.060 0.000 0.759 52 S HN 0.283 nan 8.310 nan 0.000 0.523 53 K N 0.355 120.650 120.400 -0.176 0.000 2.366 53 K HA 0.166 4.483 4.320 -0.005 0.000 0.198 53 K C 0.245 176.332 176.600 -0.856 0.000 1.044 53 K CA 0.679 56.627 56.287 -0.565 0.000 0.973 53 K CB -0.295 31.711 32.500 -0.825 0.000 0.767 53 K HN 0.624 nan 8.250 nan 0.000 0.475 54 F N -2.182 117.768 119.950 -0.000 0.000 2.871 54 F HA 0.248 4.772 4.527 -0.005 0.000 0.344 54 F C 0.002 175.464 175.800 -0.563 0.000 1.078 54 F CA -0.696 57.167 58.000 -0.229 0.000 1.149 54 F CB 0.490 39.363 39.000 -0.211 0.000 1.087 54 F HN -0.215 nan 8.300 nan 0.000 0.557 55 Y N -0.535 119.868 120.300 0.172 0.000 2.615 55 Y HA 0.481 5.028 4.550 -0.005 0.000 0.341 55 Y C -0.032 175.903 175.900 0.057 0.000 1.089 55 Y CA -1.911 56.257 58.100 0.113 0.000 1.049 55 Y CB 1.227 39.771 38.460 0.140 0.000 1.296 55 Y HN -0.316 nan 8.280 nan 0.000 0.470 56 R N 1.651 122.269 120.500 0.196 0.000 2.202 56 R HA 0.601 4.938 4.340 -0.005 0.000 0.334 56 R C -1.824 174.546 176.300 0.117 0.000 1.036 56 R CA -0.285 55.883 56.100 0.114 0.000 0.878 56 R CB 0.305 30.646 30.300 0.069 0.000 1.067 56 R HN 0.526 nan 8.270 nan 0.000 0.457 57 V N 6.834 126.817 119.914 0.113 0.000 2.370 57 V HA 0.332 4.449 4.120 -0.005 0.000 0.279 57 V C 0.101 176.257 176.094 0.102 0.000 1.029 57 V CA -0.747 61.607 62.300 0.090 0.000 0.870 57 V CB 1.443 33.323 31.823 0.094 0.000 0.984 57 V HN 0.634 nan 8.190 nan 0.000 0.451 58 I N 4.364 124.981 120.570 0.077 0.000 2.362 58 I HA 0.639 4.806 4.170 -0.005 0.000 0.289 58 I C 0.332 176.522 176.117 0.121 0.000 0.994 58 I CA -0.504 60.878 61.300 0.137 0.000 1.158 58 I CB 1.455 39.506 38.000 0.085 0.000 1.315 58 I HN 0.691 nan 8.210 nan 0.000 0.451 59 A N 9.728 132.693 122.820 0.242 0.000 2.586 59 A HA 0.743 5.059 4.320 -0.005 0.000 0.320 59 A C -2.687 175.155 177.584 0.430 0.000 1.281 59 A CA -1.181 51.023 52.037 0.279 0.000 0.775 59 A CB 0.858 20.043 19.000 0.309 0.000 1.122 59 A HN 0.411 nan 8.150 nan 0.000 0.470 60 P HA 0.431 nan 4.420 nan 0.000 0.287 60 P C -1.250 176.335 177.300 0.474 0.000 1.279 60 P CA -0.365 62.963 63.100 0.380 0.000 0.867 60 P CB 1.631 33.438 31.700 0.178 0.000 1.127 61 D N 2.401 123.098 120.400 0.496 0.000 2.316 61 D HA 0.228 4.865 4.640 -0.005 0.000 0.245 61 D C 0.618 177.299 176.300 0.635 0.000 1.171 61 D CA 0.004 54.354 54.000 0.584 0.000 0.856 61 D CB 0.350 41.411 40.800 0.435 0.000 1.090 61 D HN 0.157 nan 8.370 nan 0.000 0.476 62 M N 1.331 121.404 119.600 0.789 0.000 2.249 62 M HA 0.015 4.492 4.480 -0.005 0.000 0.340 62 M C 0.554 177.335 176.300 0.801 0.000 1.166 62 M CA -0.390 55.356 55.300 0.743 0.000 1.115 62 M CB 0.558 33.461 32.600 0.505 0.000 1.606 62 M HN 0.103 nan 8.290 nan 0.000 0.448 63 V N 4.035 124.346 119.914 0.661 0.000 2.644 63 V HA 0.261 4.378 4.120 -0.005 0.000 0.305 63 V C 1.245 177.644 176.094 0.508 0.000 1.053 63 V CA 2.044 64.495 62.300 0.253 0.000 1.186 63 V CB 0.202 31.839 31.823 -0.309 0.000 0.895 63 V HN 1.132 nan 8.190 nan 0.000 0.490 64 G N 4.617 113.502 108.800 0.143 0.000 2.194 64 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.236 64 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.236 64 G C -0.213 174.272 174.900 -0.691 0.000 0.987 64 G CA 0.208 45.127 45.100 -0.302 0.000 0.635 64 G HN 0.806 nan 8.290 nan 0.000 0.520 65 F N -0.236 119.693 119.950 -0.035 0.000 2.631 65 F HA 0.662 5.187 4.527 -0.004 0.000 0.328 65 F C 1.379 177.021 175.800 -0.263 0.000 1.067 65 F CA 0.213 58.121 58.000 -0.153 0.000 0.969 65 F CB 1.185 40.222 39.000 0.061 0.000 1.332 65 F HN 0.847 nan 8.300 nan 0.000 0.490 66 G N 0.807 109.473 108.800 -0.223 0.000 2.614 66 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.303 66 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.303 66 G C 0.077 174.672 174.900 -0.509 0.000 1.270 66 G CA 0.701 45.634 45.100 -0.279 0.000 0.988 66 G HN 0.561 nan 8.290 nan 0.000 0.551 67 F N 2.131 122.182 119.950 0.168 0.000 2.639 67 F HA 0.372 4.896 4.527 -0.005 0.000 0.300 67 F C 1.776 177.643 175.800 0.112 0.000 1.109 67 F CA 0.514 58.611 58.000 0.162 0.000 1.335 67 F CB 0.406 39.517 39.000 0.185 0.000 1.014 67 F HN 0.291 nan 8.300 nan 0.000 0.537 68 T N 0.063 114.735 114.554 0.197 0.000 2.868 68 T HA 0.080 4.427 4.350 -0.005 0.000 0.292 68 T C -0.114 174.623 174.700 0.061 0.000 1.028 68 T CA -0.413 61.792 62.100 0.175 0.000 1.059 68 T CB 0.543 69.554 68.868 0.239 0.000 0.991 68 T HN -0.084 nan 8.240 nan 0.000 0.531 69 D N 1.338 121.758 120.400 0.033 0.000 2.423 69 D HA 0.121 4.758 4.640 -0.005 0.000 0.238 69 D C 0.330 176.568 176.300 -0.103 0.000 1.142 69 D CA 0.490 54.474 54.000 -0.027 0.000 0.884 69 D CB 0.475 41.254 40.800 -0.034 0.000 1.199 69 D HN 0.250 nan 8.370 nan 0.000 0.438 70 R N 2.603 123.047 120.500 -0.093 0.000 2.505 70 R HA 0.290 4.627 4.340 -0.005 0.000 0.284 70 R C -2.207 174.039 176.300 -0.089 0.000 1.324 70 R CA -1.542 54.501 56.100 -0.095 0.000 1.432 70 R CB 0.859 31.113 30.300 -0.077 0.000 1.107 70 R HN 0.268 nan 8.270 nan 0.000 0.587 71 P HA -0.133 nan 4.420 nan 0.000 0.264 71 P C -0.369 176.920 177.300 -0.019 0.000 1.183 71 P CA 0.043 63.086 63.100 -0.095 0.000 0.763 71 P CB 0.576 32.204 31.700 -0.120 0.000 0.807 72 E N 3.109 123.304 120.200 -0.008 0.000 2.415 72 E HA -0.081 4.266 4.350 -0.005 0.000 0.263 72 E C 0.035 176.629 176.600 -0.009 0.000 0.995 72 E CA 0.089 56.487 56.400 -0.004 0.000 0.915 72 E CB -0.476 29.220 29.700 -0.007 0.000 0.951 72 E HN 0.432 nan 8.360 nan 0.000 0.449 73 N N 1.939 120.629 118.700 -0.018 0.000 2.741 73 N HA -0.315 4.422 4.740 -0.005 0.000 0.251 73 N C -0.892 174.554 175.510 -0.107 0.000 1.112 73 N CA 0.276 53.295 53.050 -0.052 0.000 0.750 73 N CB -1.232 37.222 38.487 -0.055 0.000 1.119 73 N HN 0.508 nan 8.380 nan 0.000 0.561 74 Y N 2.166 122.299 120.300 -0.280 0.000 2.610 74 Y HA 0.081 4.627 4.550 -0.006 0.000 0.332 74 Y C 0.657 176.195 175.900 -0.603 0.000 1.201 74 Y CA 0.061 57.871 58.100 -0.484 0.000 1.465 74 Y CB 0.394 38.429 38.460 -0.708 0.000 1.283 74 Y HN 0.076 nan 8.280 nan 0.000 0.563 75 N N 5.134 123.216 118.700 -1.029 0.000 2.558 75 N HA 0.129 4.866 4.740 -0.005 0.000 0.233 75 N C -1.897 173.089 175.510 -0.874 0.000 1.038 75 N CA -0.266 52.341 53.050 -0.738 0.000 0.934 75 N CB -0.234 37.940 38.487 -0.523 0.000 1.175 75 N HN 0.418 nan 8.380 nan 0.000 0.512 76 Y N 1.775 121.779 120.300 -0.494 0.000 2.359 76 Y HA 0.320 4.867 4.550 -0.004 0.000 0.330 76 Y C 0.996 176.465 175.900 -0.719 0.000 1.143 76 Y CA -0.003 57.674 58.100 -0.704 0.000 1.318 76 Y CB 0.810 38.865 38.460 -0.675 0.000 1.234 76 Y HN 0.560 nan 8.280 nan 0.000 0.522 77 S N 0.998 116.267 115.700 -0.718 0.000 2.615 77 S HA 0.265 4.732 4.470 -0.005 0.000 0.268 77 S C 0.259 174.856 174.600 -0.004 0.000 1.146 77 S CA -1.146 56.894 58.200 -0.266 0.000 0.818 77 S CB 1.508 64.629 63.200 -0.132 0.000 1.111 77 S HN 0.654 nan 8.310 nan 0.000 0.465 78 K N 0.413 121.008 120.400 0.324 0.000 2.063 78 K HA -0.149 4.168 4.320 -0.005 0.000 0.208 78 K C 0.993 177.783 176.600 0.318 0.000 1.048 78 K CA 2.201 58.770 56.287 0.471 0.000 0.928 78 K CB -0.447 32.267 32.500 0.358 0.000 0.713 78 K HN 0.618 nan 8.250 nan 0.000 0.442 79 D N 0.018 120.527 120.400 0.181 0.000 2.144 79 D HA -0.096 4.541 4.640 -0.005 0.000 0.199 79 D C 1.959 178.336 176.300 0.127 0.000 0.984 79 D CA 1.095 55.181 54.000 0.144 0.000 0.834 79 D CB -0.067 40.782 40.800 0.082 0.000 0.955 79 D HN 0.178 nan 8.370 nan 0.000 0.465 80 S N 0.071 115.785 115.700 0.024 0.000 2.368 80 S HA -0.116 4.351 4.470 -0.005 0.000 0.224 80 S C 1.751 176.451 174.600 0.167 0.000 1.029 80 S CA 0.464 58.650 58.200 -0.024 0.000 0.988 80 S CB -0.095 62.934 63.200 -0.287 0.000 0.838 80 S HN 0.387 nan 8.310 nan 0.000 0.462 81 W N 1.413 122.875 121.300 0.269 0.000 2.388 81 W HA 0.024 4.683 4.660 -0.002 0.000 0.294 81 W C 2.218 178.864 176.519 0.211 0.000 1.212 81 W CA 0.152 57.680 57.345 0.305 0.000 1.271 81 W CB -1.183 28.463 29.460 0.310 0.000 1.126 81 W HN 0.119 nan 8.180 nan 0.000 0.535 82 V N 0.604 120.746 119.914 0.380 0.000 2.343 82 V HA -0.268 3.849 4.120 -0.005 0.000 0.247 82 V C 1.943 178.140 176.094 0.172 0.000 1.051 82 V CA 2.104 64.551 62.300 0.244 0.000 1.036 82 V CB -0.784 31.194 31.823 0.258 0.000 0.654 82 V HN -0.030 nan 8.190 nan 0.000 0.451 83 D N -1.315 119.205 120.400 0.201 0.000 2.178 83 D HA -0.172 4.465 4.640 -0.005 0.000 0.201 83 D C 1.990 178.383 176.300 0.155 0.000 0.980 83 D CA 1.324 55.404 54.000 0.134 0.000 0.842 83 D CB -0.266 40.621 40.800 0.144 0.000 0.948 83 D HN 0.623 nan 8.370 nan 0.000 0.472 84 H N 0.346 119.496 119.070 0.134 0.000 2.357 84 H HA -0.022 4.532 4.556 -0.004 0.000 0.301 84 H C 2.337 177.710 175.328 0.074 0.000 1.082 84 H CA 0.643 56.774 56.048 0.138 0.000 1.342 84 H CB 0.121 30.039 29.762 0.260 0.000 1.389 84 H HN 0.052 nan 8.280 nan 0.000 0.511 85 I N 0.912 121.500 120.570 0.030 0.000 2.163 85 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 85 I C 2.292 178.322 176.117 -0.146 0.000 1.085 85 I CA 0.782 62.022 61.300 -0.100 0.000 1.347 85 I CB -0.162 37.816 38.000 -0.036 0.000 1.044 85 I HN 0.342 nan 8.210 nan 0.000 0.408 86 I N 0.938 121.402 120.570 -0.177 0.000 2.286 86 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 86 I C 2.683 178.693 176.117 -0.178 0.000 1.115 86 I CA 1.695 62.824 61.300 -0.286 0.000 1.392 86 I CB -1.938 35.697 38.000 -0.609 0.000 1.065 86 I HN 0.250 nan 8.210 nan 0.000 0.418 87 G N 1.001 109.743 108.800 -0.096 0.000 2.422 87 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.218 87 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.218 87 G C 1.822 176.673 174.900 -0.082 0.000 1.146 87 G CA 0.408 45.483 45.100 -0.041 0.000 0.769 87 G HN 0.342 nan 8.290 nan 0.000 0.547 88 I N 0.293 120.776 120.570 -0.146 0.000 2.202 88 I HA -0.167 4.000 4.170 -0.005 0.000 0.242 88 I C 2.937 178.947 176.117 -0.178 0.000 1.091 88 I CA 1.040 62.216 61.300 -0.207 0.000 1.368 88 I CB -0.194 37.636 38.000 -0.283 0.000 1.058 88 I HN 0.164 nan 8.210 nan 0.000 0.410 89 M N 0.151 119.659 119.600 -0.153 0.000 2.117 89 M HA -0.225 4.252 4.480 -0.005 0.000 0.262 89 M C 1.822 178.059 176.300 -0.106 0.000 1.065 89 M CA 1.700 56.924 55.300 -0.127 0.000 1.114 89 M CB -0.534 31.989 32.600 -0.128 0.000 1.361 89 M HN 0.171 nan 8.290 nan 0.000 0.408 90 D N 0.669 121.009 120.400 -0.100 0.000 2.097 90 D HA -0.110 4.527 4.640 -0.005 0.000 0.195 90 D C 2.016 178.278 176.300 -0.063 0.000 0.989 90 D CA 1.741 55.698 54.000 -0.071 0.000 0.827 90 D CB -0.310 40.456 40.800 -0.058 0.000 0.966 90 D HN 0.342 nan 8.370 nan 0.000 0.456 91 A N 0.324 123.097 122.820 -0.077 0.000 1.978 91 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 91 A C 2.128 179.665 177.584 -0.079 0.000 1.170 91 A CA 0.953 52.945 52.037 -0.075 0.000 0.636 91 A CB -0.562 18.378 19.000 -0.100 0.000 0.810 91 A HN 0.264 nan 8.150 nan 0.000 0.448 92 L N -1.196 119.968 121.223 -0.099 0.000 2.628 92 L HA 0.124 4.461 4.340 -0.005 0.000 0.229 92 L C 0.666 177.508 176.870 -0.046 0.000 1.137 92 L CA 0.015 54.811 54.840 -0.074 0.000 0.909 92 L CB 0.056 42.057 42.059 -0.097 0.000 1.137 92 L HN 0.344 nan 8.230 nan 0.000 0.470 93 E N 1.385 121.557 120.200 -0.047 0.000 2.476 93 E HA -0.239 4.108 4.350 -0.005 0.000 0.251 93 E C -0.185 176.391 176.600 -0.041 0.000 1.130 93 E CA 0.507 56.885 56.400 -0.036 0.000 0.736 93 E CB -1.135 28.551 29.700 -0.023 0.000 1.298 93 E HN 0.469 nan 8.360 nan 0.000 0.400 94 I N 1.240 121.777 120.570 -0.055 0.000 2.287 94 I HA 0.057 4.223 4.170 -0.005 0.000 0.290 94 I C 1.631 177.709 176.117 -0.066 0.000 1.069 94 I CA -0.124 61.138 61.300 -0.063 0.000 1.237 94 I CB 0.652 38.607 38.000 -0.074 0.000 1.418 94 I HN 0.038 nan 8.210 nan 0.000 0.481 95 E N 4.586 124.752 120.200 -0.056 0.000 2.158 95 E HA -0.033 4.314 4.350 -0.005 0.000 0.191 95 E C 0.556 177.123 176.600 -0.055 0.000 0.982 95 E CA 0.839 57.211 56.400 -0.047 0.000 0.823 95 E CB 0.392 30.071 29.700 -0.035 0.000 0.766 95 E HN 0.410 nan 8.360 nan 0.000 0.468 96 K N -0.332 120.020 120.400 -0.080 0.000 2.543 96 K HA 0.592 4.909 4.320 -0.005 0.000 0.255 96 K C -1.973 174.526 176.600 -0.169 0.000 0.934 96 K CA -0.454 55.773 56.287 -0.100 0.000 0.810 96 K CB 2.036 34.483 32.500 -0.090 0.000 1.315 96 K HN 0.028 nan 8.250 nan 0.000 0.433 97 A N 2.372 125.077 122.820 -0.192 0.000 2.594 97 A HA 0.572 4.889 4.320 -0.005 0.000 0.291 97 A C -1.624 175.779 177.584 -0.302 0.000 1.105 97 A CA -0.801 51.059 52.037 -0.293 0.000 0.694 97 A CB 0.895 19.780 19.000 -0.193 0.000 1.291 97 A HN 0.739 nan 8.150 nan 0.000 0.410 98 H N -0.175 118.712 119.070 -0.305 0.000 2.505 98 H HA 0.632 5.185 4.556 -0.005 0.000 0.351 98 H C -0.648 174.543 175.328 -0.228 0.000 1.151 98 H CA -0.050 55.768 56.048 -0.383 0.000 1.339 98 H CB 1.002 30.132 29.762 -1.054 0.000 1.483 98 H HN 0.479 nan 8.280 nan 0.000 0.558 99 I N 1.631 122.243 120.570 0.070 0.000 2.533 99 I HA 0.176 4.343 4.170 -0.005 0.000 0.290 99 I C -0.608 175.592 176.117 0.138 0.000 1.056 99 I CA -0.880 60.455 61.300 0.059 0.000 1.057 99 I CB 2.400 40.426 38.000 0.044 0.000 1.240 99 I HN 0.088 nan 8.210 nan 0.000 0.423 100 V N 4.384 124.341 119.914 0.072 0.000 2.378 100 V HA 0.652 4.769 4.120 -0.005 0.000 0.288 100 V C 0.335 176.487 176.094 0.097 0.000 1.016 100 V CA -0.430 61.923 62.300 0.088 0.000 0.840 100 V CB 1.508 33.311 31.823 -0.035 0.000 0.994 100 V HN 0.907 nan 8.190 nan 0.000 0.431 101 G N 2.691 111.600 108.800 0.181 0.000 2.478 101 G HA2 0.480 4.437 3.960 -0.005 0.000 0.317 101 G HA3 0.480 4.437 3.960 -0.005 0.000 0.317 101 G C -0.844 174.221 174.900 0.275 0.000 1.259 101 G CA -0.598 44.625 45.100 0.204 0.000 0.933 101 G HN 0.583 nan 8.290 nan 0.000 0.478 102 N N 1.995 120.900 118.700 0.342 0.000 2.437 102 N HA 0.413 5.150 4.740 -0.005 0.000 0.259 102 N C 0.880 176.486 175.510 0.161 0.000 0.983 102 N CA 0.628 53.809 53.050 0.218 0.000 0.937 102 N CB 1.309 39.865 38.487 0.116 0.000 1.122 102 N HN 0.579 nan 8.380 nan 0.000 0.499 103 S N 3.294 119.071 115.700 0.128 0.000 4.150 103 S HA -0.359 4.108 4.470 -0.005 0.000 0.551 103 S C 1.167 175.917 174.600 0.250 0.000 1.874 103 S CA 1.513 59.842 58.200 0.216 0.000 4.241 103 S CB -1.819 61.572 63.200 0.320 0.000 0.292 103 S HN 0.717 nan 8.310 nan 0.000 0.469 104 F N 2.719 122.746 119.950 0.129 0.000 2.115 104 F HA 0.018 4.541 4.527 -0.006 0.000 0.300 104 F C 2.185 178.008 175.800 0.038 0.000 1.092 104 F CA 2.689 60.748 58.000 0.099 0.000 1.245 104 F CB -1.123 37.909 39.000 0.053 0.000 0.995 104 F HN 0.409 nan 8.300 nan 0.000 0.481 105 G N -0.560 108.182 108.800 -0.097 0.000 2.471 105 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.219 105 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.219 105 G C 1.835 176.688 174.900 -0.079 0.000 1.125 105 G CA 0.571 45.538 45.100 -0.222 0.000 0.775 105 G HN 0.675 nan 8.290 nan 0.000 0.548 106 G N 0.678 109.498 108.800 0.034 0.000 2.403 106 G HA2 0.124 4.081 3.960 -0.005 0.000 0.216 106 G HA3 0.124 4.081 3.960 -0.005 0.000 0.216 106 G C 1.711 176.644 174.900 0.054 0.000 1.154 106 G CA 1.172 46.317 45.100 0.075 0.000 0.784 106 G HN 0.493 nan 8.290 nan 0.000 0.538 107 G N 0.968 109.792 108.800 0.040 0.000 2.408 107 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.217 107 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.217 107 G C 1.764 176.673 174.900 0.015 0.000 1.150 107 G CA 0.595 45.733 45.100 0.063 0.000 0.776 107 G HN 0.409 nan 8.290 nan 0.000 0.542 108 L N 0.548 121.705 121.223 -0.110 0.000 2.093 108 L HA -0.013 4.324 4.340 -0.005 0.000 0.208 108 L C 3.391 180.260 176.870 -0.000 0.000 1.085 108 L CA 0.861 55.648 54.840 -0.087 0.000 0.755 108 L CB -0.446 41.452 42.059 -0.269 0.000 0.904 108 L HN 0.308 nan 8.230 nan 0.000 0.435 109 A N 0.648 123.469 122.820 0.001 0.000 1.877 109 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 109 A C 2.212 179.839 177.584 0.072 0.000 1.186 109 A CA 1.532 53.595 52.037 0.044 0.000 0.620 109 A CB -0.625 18.411 19.000 0.060 0.000 0.822 109 A HN 0.324 nan 8.150 nan 0.000 0.443 110 I N -0.241 120.375 120.570 0.076 0.000 2.179 110 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 110 I C 2.972 179.145 176.117 0.093 0.000 1.088 110 I CA 1.146 62.498 61.300 0.086 0.000 1.357 110 I CB -0.355 37.698 38.000 0.089 0.000 1.051 110 I HN 0.361 nan 8.210 nan 0.000 0.409 111 A N 0.190 123.069 122.820 0.100 0.000 1.933 111 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 111 A C 2.361 180.031 177.584 0.143 0.000 1.175 111 A CA 2.376 54.484 52.037 0.118 0.000 0.628 111 A CB -1.015 18.066 19.000 0.136 0.000 0.814 111 A HN 0.406 nan 8.150 nan 0.000 0.444 112 T N 0.170 114.811 114.554 0.145 0.000 2.777 112 T HA 0.040 4.387 4.350 -0.005 0.000 0.266 112 T C 2.198 177.009 174.700 0.185 0.000 1.040 112 T CA 1.366 63.581 62.100 0.192 0.000 1.141 112 T CB -0.376 68.562 68.868 0.116 0.000 0.868 112 T HN 0.581 nan 8.240 nan 0.000 0.444 113 A N 0.892 123.788 122.820 0.126 0.000 2.019 113 A HA 0.084 4.401 4.320 -0.005 0.000 0.219 113 A C 2.228 179.867 177.584 0.091 0.000 1.164 113 A CA 1.024 53.125 52.037 0.107 0.000 0.644 113 A CB -0.657 18.399 19.000 0.092 0.000 0.805 113 A HN 0.468 nan 8.150 nan 0.000 0.449 114 L N -1.612 119.663 121.223 0.086 0.000 2.127 114 L HA -0.036 4.301 4.340 -0.005 0.000 0.203 114 L C 2.769 179.649 176.870 0.017 0.000 1.080 114 L CA 0.968 55.840 54.840 0.054 0.000 0.768 114 L CB -0.304 41.789 42.059 0.056 0.000 0.924 114 L HN 0.294 nan 8.230 nan 0.000 0.444 115 R N -1.236 119.277 120.500 0.022 0.000 2.161 115 R HA -0.003 4.334 4.340 -0.005 0.000 0.213 115 R C 0.056 176.133 176.300 -0.373 0.000 1.055 115 R CA 0.729 56.741 56.100 -0.146 0.000 0.996 115 R CB 0.228 30.470 30.300 -0.098 0.000 0.901 115 R HN 0.234 nan 8.270 nan 0.000 0.456 116 Y N 0.190 120.509 120.300 0.031 0.000 2.473 116 Y HA 0.111 4.658 4.550 -0.006 0.000 0.345 116 Y C 1.238 177.149 175.900 0.019 0.000 0.932 116 Y CA -0.643 57.471 58.100 0.023 0.000 1.124 116 Y CB 0.755 39.228 38.460 0.022 0.000 1.162 116 Y HN 0.017 nan 8.280 nan 0.000 0.629 117 S N -1.164 114.595 115.700 0.097 0.000 2.387 117 S HA -0.287 4.180 4.470 -0.005 0.000 0.230 117 S C 1.386 176.027 174.600 0.069 0.000 1.035 117 S CA 1.930 60.174 58.200 0.074 0.000 1.014 117 S CB -0.107 63.118 63.200 0.042 0.000 0.836 117 S HN 0.658 nan 8.310 nan 0.000 0.466 118 E N 0.568 120.810 120.200 0.070 0.000 2.418 118 E HA 0.047 4.394 4.350 -0.005 0.000 0.197 118 E C 1.894 178.523 176.600 0.047 0.000 1.026 118 E CA 0.387 56.819 56.400 0.052 0.000 0.862 118 E CB 0.036 29.764 29.700 0.048 0.000 0.799 118 E HN 0.371 nan 8.360 nan 0.000 0.518 119 R N 0.144 120.688 120.500 0.074 0.000 2.312 119 R HA 0.156 4.493 4.340 -0.005 0.000 0.205 119 R C -0.017 176.285 176.300 0.003 0.000 0.904 119 R CA 0.186 56.305 56.100 0.033 0.000 1.052 119 R CB 0.550 30.873 30.300 0.038 0.000 1.014 119 R HN -0.022 nan 8.270 nan 0.000 0.503 120 V N 1.509 121.440 119.914 0.029 0.000 2.495 120 V HA 0.156 4.273 4.120 -0.005 0.000 0.298 120 V C 0.475 176.584 176.094 0.025 0.000 1.031 120 V CA -0.632 61.682 62.300 0.023 0.000 0.871 120 V CB 2.444 34.303 31.823 0.060 0.000 0.988 120 V HN -0.028 nan 8.190 nan 0.000 0.432 121 D N 3.365 123.775 120.400 0.016 0.000 2.541 121 D HA 0.205 4.841 4.640 -0.005 0.000 0.261 121 D C 0.650 177.043 176.300 0.154 0.000 1.415 121 D CA 0.313 54.350 54.000 0.061 0.000 1.059 121 D CB 0.731 41.522 40.800 -0.016 0.000 0.971 121 D HN 0.438 nan 8.370 nan 0.000 0.308 122 R N 0.005 120.690 120.500 0.309 0.000 2.536 122 R HA 0.554 4.891 4.340 -0.005 0.000 0.279 122 R C -0.239 176.242 176.300 0.301 0.000 1.001 122 R CA -0.414 55.802 56.100 0.192 0.000 1.027 122 R CB 2.011 32.197 30.300 -0.190 0.000 1.096 122 R HN 0.306 nan 8.270 nan 0.000 0.502 123 M N 1.750 121.576 119.600 0.376 0.000 2.393 123 M HA 0.370 4.847 4.480 -0.005 0.000 0.316 123 M C -1.090 175.393 176.300 0.304 0.000 1.087 123 M CA -0.997 54.489 55.300 0.310 0.000 0.937 123 M CB 2.636 35.350 32.600 0.190 0.000 1.668 123 M HN 0.215 nan 8.290 nan 0.000 0.438 124 V N 4.871 124.919 119.914 0.224 0.000 2.378 124 V HA 0.472 4.589 4.120 -0.005 0.000 0.288 124 V C -0.587 175.567 176.094 0.099 0.000 1.016 124 V CA -0.574 61.764 62.300 0.064 0.000 0.840 124 V CB 1.729 33.558 31.823 0.011 0.000 0.994 124 V HN 0.696 nan 8.190 nan 0.000 0.431 125 L N 5.803 127.065 121.223 0.065 0.000 2.295 125 L HA 0.589 4.926 4.340 -0.005 0.000 0.281 125 L C -0.199 176.742 176.870 0.118 0.000 1.018 125 L CA -0.118 54.784 54.840 0.103 0.000 0.841 125 L CB 1.375 43.486 42.059 0.086 0.000 1.218 125 L HN 0.603 nan 8.230 nan 0.000 0.424 126 M N 3.420 123.116 119.600 0.160 0.000 2.061 126 M HA 0.370 4.847 4.480 -0.005 0.000 0.346 126 M C 0.934 177.232 176.300 -0.005 0.000 1.112 126 M CA -0.012 55.370 55.300 0.137 0.000 1.021 126 M CB 0.966 33.720 32.600 0.256 0.000 1.530 126 M HN 0.801 nan 8.290 nan 0.000 0.437 127 G N 3.868 112.598 108.800 -0.116 0.000 2.390 127 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.299 127 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.299 127 G C 0.134 175.054 174.900 0.034 0.000 1.002 127 G CA 0.460 45.388 45.100 -0.287 0.000 0.979 127 G HN 1.104 nan 8.290 nan 0.000 0.513 128 A N -0.782 122.108 122.820 0.117 0.000 2.462 128 A HA 0.551 4.868 4.320 -0.005 0.000 0.243 128 A C 0.822 178.536 177.584 0.215 0.000 1.076 128 A CA 0.236 52.368 52.037 0.158 0.000 0.773 128 A CB 0.908 19.992 19.000 0.140 0.000 1.010 128 A HN 1.139 nan 8.150 nan 0.000 0.493 129 V N 3.686 123.750 119.914 0.249 0.000 2.162 129 V HA 0.331 4.448 4.120 -0.005 0.000 0.255 129 V C 1.321 177.570 176.094 0.259 0.000 1.304 129 V CA 0.864 63.369 62.300 0.342 0.000 1.198 129 V CB -0.020 32.021 31.823 0.363 0.000 1.333 129 V HN 1.095 nan 8.190 nan 0.000 0.493 130 G N 1.610 110.550 108.800 0.232 0.000 2.944 130 G HA2 0.198 4.155 3.960 -0.005 0.000 0.220 130 G HA3 0.198 4.155 3.960 -0.005 0.000 0.220 130 G C 0.491 175.490 174.900 0.164 0.000 1.100 130 G CA 0.367 45.572 45.100 0.174 0.000 0.780 130 G HN 0.530 nan 8.290 nan 0.000 0.539 131 T N 0.246 114.923 114.554 0.206 0.000 2.903 131 T HA 0.500 4.847 4.350 -0.005 0.000 0.299 131 T C -0.673 174.153 174.700 0.210 0.000 1.093 131 T CA -0.743 61.462 62.100 0.175 0.000 1.002 131 T CB 1.297 70.254 68.868 0.149 0.000 1.127 131 T HN 0.126 nan 8.240 nan 0.000 0.488 132 R N 2.305 122.876 120.500 0.119 0.000 2.491 132 R HA 0.503 4.840 4.340 -0.005 0.000 0.283 132 R C -0.644 175.734 176.300 0.131 0.000 1.072 132 R CA 0.000 56.122 56.100 0.036 0.000 1.048 132 R CB 0.107 30.412 30.300 0.008 0.000 0.983 132 R HN 0.547 nan 8.270 nan 0.000 0.450 133 F N -1.590 118.380 119.950 0.033 0.000 2.631 133 F HA 0.352 4.876 4.527 -0.005 0.000 0.308 133 F C -0.959 174.847 175.800 0.010 0.000 1.097 133 F CA -1.720 56.288 58.000 0.013 0.000 0.952 133 F CB 0.984 39.985 39.000 0.002 0.000 1.307 133 F HN 0.206 nan 8.300 nan 0.000 0.450 134 D N 2.213 122.724 120.400 0.186 0.000 2.425 134 D HA 0.098 4.735 4.640 -0.005 0.000 0.247 134 D C 0.073 176.463 176.300 0.151 0.000 1.147 134 D CA 0.106 54.156 54.000 0.084 0.000 0.879 134 D CB 2.065 42.911 40.800 0.078 0.000 1.179 134 D HN 0.629 nan 8.370 nan 0.000 0.456 135 V N 3.518 123.442 119.914 0.017 0.000 2.681 135 V HA -0.057 4.060 4.120 -0.005 0.000 0.306 135 V C 0.572 176.730 176.094 0.107 0.000 1.077 135 V CA 0.529 62.860 62.300 0.050 0.000 1.224 135 V CB 0.207 32.044 31.823 0.022 0.000 0.879 135 V HN 0.740 nan 8.190 nan 0.000 0.494 136 T N 2.838 117.468 114.554 0.127 0.000 2.918 136 T HA 0.352 4.699 4.350 -0.005 0.000 0.283 136 T C 0.839 175.536 174.700 -0.005 0.000 1.001 136 T CA 0.085 62.211 62.100 0.042 0.000 1.041 136 T CB 1.466 70.324 68.868 -0.017 0.000 1.028 136 T HN 0.760 nan 8.240 nan 0.000 0.511 137 E N 1.527 121.719 120.200 -0.014 0.000 2.150 137 E HA 0.014 4.361 4.350 -0.005 0.000 0.193 137 E C 2.183 178.763 176.600 -0.034 0.000 0.985 137 E CA 1.862 58.257 56.400 -0.009 0.000 0.814 137 E CB -1.096 28.601 29.700 -0.005 0.000 0.752 137 E HN 0.876 nan 8.360 nan 0.000 0.466 138 G N 0.770 109.521 108.800 -0.082 0.000 2.446 138 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.217 138 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.217 138 G C 1.481 176.279 174.900 -0.170 0.000 1.168 138 G CA 1.000 46.021 45.100 -0.132 0.000 0.771 138 G HN 0.373 nan 8.290 nan 0.000 0.551 139 L N 1.154 122.237 121.223 -0.234 0.000 2.156 139 L HA 0.094 4.431 4.340 -0.005 0.000 0.208 139 L C 2.267 178.989 176.870 -0.247 0.000 1.095 139 L CA 1.910 56.506 54.840 -0.406 0.000 0.770 139 L CB -0.765 40.989 42.059 -0.510 0.000 0.914 139 L HN 0.296 nan 8.230 nan 0.000 0.439 140 N N -0.271 118.395 118.700 -0.056 0.000 2.166 140 N HA -0.144 4.593 4.740 -0.005 0.000 0.186 140 N C 1.767 177.363 175.510 0.144 0.000 1.019 140 N CA 1.505 54.611 53.050 0.092 0.000 0.856 140 N CB -0.093 38.445 38.487 0.085 0.000 0.993 140 N HN 0.415 nan 8.380 nan 0.000 0.426 141 A N -0.225 122.652 122.820 0.095 0.000 1.897 141 A HA 0.011 4.328 4.320 -0.005 0.000 0.215 141 A C 2.392 180.120 177.584 0.239 0.000 1.181 141 A CA 1.279 53.405 52.037 0.150 0.000 0.620 141 A CB -0.745 18.315 19.000 0.099 0.000 0.821 141 A HN 0.163 nan 8.150 nan 0.000 0.443 142 V N -1.699 118.320 119.914 0.176 0.000 2.261 142 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 142 V C 2.353 178.798 176.094 0.586 0.000 1.047 142 V CA 1.718 64.182 62.300 0.274 0.000 1.015 142 V CB -0.904 30.988 31.823 0.115 0.000 0.642 142 V HN 0.787 nan 8.190 nan 0.000 0.446 143 W N 0.551 122.041 121.300 0.317 0.000 2.519 143 W HA 0.127 4.785 4.660 -0.003 0.000 0.266 143 W C 2.242 178.912 176.519 0.252 0.000 1.253 143 W CA 0.985 58.489 57.345 0.265 0.000 1.274 143 W CB -1.108 28.416 29.460 0.108 0.000 1.114 143 W HN 0.361 nan 8.180 nan 0.000 0.596 144 G N -1.568 107.526 108.800 0.489 0.000 3.233 144 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.227 144 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.227 144 G C -0.179 174.950 174.900 0.381 0.000 1.175 144 G CA -0.464 44.850 45.100 0.356 0.000 0.781 144 G HN 0.107 nan 8.290 nan 0.000 0.542 145 Y N 3.098 123.638 120.300 0.401 0.000 2.712 145 Y HA 0.316 4.863 4.550 -0.006 0.000 0.333 145 Y C 0.618 176.689 175.900 0.285 0.000 1.225 145 Y CA 0.185 58.477 58.100 0.319 0.000 1.499 145 Y CB 0.665 39.309 38.460 0.308 0.000 1.288 145 Y HN 0.068 nan 8.280 nan 0.000 0.575 146 T N 5.194 119.455 114.554 -0.488 0.000 2.876 146 T HA 0.526 4.873 4.350 -0.005 0.000 0.289 146 T C -3.002 171.133 174.700 -0.940 0.000 1.014 146 T CA -2.654 59.195 62.100 -0.417 0.000 0.986 146 T CB 1.823 70.604 68.868 -0.144 0.000 1.021 146 T HN 0.394 nan 8.240 nan 0.000 0.458 147 P HA 0.356 nan 4.420 nan 0.000 0.267 147 P C -0.530 176.811 177.300 0.067 0.000 1.205 147 P CA 0.291 63.299 63.100 -0.153 0.000 0.765 147 P CB 0.453 32.230 31.700 0.129 0.000 0.828 148 S N 1.808 117.621 115.700 0.187 0.000 2.678 148 S HA 0.217 4.684 4.470 -0.005 0.000 0.290 148 S C 0.465 174.976 174.600 -0.149 0.000 1.047 148 S CA -0.771 57.369 58.200 -0.100 0.000 0.851 148 S CB -0.137 63.004 63.200 -0.099 0.000 1.058 148 S HN 0.154 nan 8.310 nan 0.000 0.451 149 I N 1.475 121.773 120.570 -0.452 0.000 2.226 149 I HA -0.119 4.048 4.170 -0.005 0.000 0.245 149 I C 2.424 178.503 176.117 -0.062 0.000 1.100 149 I CA 1.312 62.461 61.300 -0.251 0.000 1.374 149 I CB -0.236 37.595 38.000 -0.282 0.000 1.057 149 I HN 0.698 nan 8.210 nan 0.000 0.413 150 E N 0.667 120.828 120.200 -0.066 0.000 2.106 150 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 150 E C 1.854 178.474 176.600 0.034 0.000 0.984 150 E CA 0.870 57.260 56.400 -0.017 0.000 0.806 150 E CB -0.417 29.265 29.700 -0.030 0.000 0.750 150 E HN 0.467 nan 8.360 nan 0.000 0.458 151 N N 0.476 119.211 118.700 0.058 0.000 2.188 151 N HA -0.127 4.610 4.740 -0.005 0.000 0.184 151 N C 1.722 177.399 175.510 0.278 0.000 1.018 151 N CA 0.836 53.967 53.050 0.134 0.000 0.858 151 N CB -0.230 38.279 38.487 0.036 0.000 0.989 151 N HN 0.124 nan 8.380 nan 0.000 0.426 152 M N 0.986 120.780 119.600 0.323 0.000 2.200 152 M HA 0.022 4.499 4.480 -0.005 0.000 0.265 152 M C 1.929 178.275 176.300 0.077 0.000 1.066 152 M CA 1.237 56.674 55.300 0.228 0.000 1.127 152 M CB -0.206 32.531 32.600 0.228 0.000 1.379 152 M HN -0.026 nan 8.290 nan 0.000 0.420 153 R N -0.320 120.218 120.500 0.064 0.000 2.081 153 R HA -0.204 4.133 4.340 -0.005 0.000 0.235 153 R C 2.023 178.330 176.300 0.013 0.000 1.131 153 R CA 1.972 58.087 56.100 0.025 0.000 0.960 153 R CB -0.563 29.746 30.300 0.013 0.000 0.856 153 R HN 0.539 nan 8.270 nan 0.000 0.436 154 N N 0.465 119.185 118.700 0.033 0.000 2.120 154 N HA -0.137 4.600 4.740 -0.005 0.000 0.188 154 N C 1.824 177.346 175.510 0.021 0.000 1.024 154 N CA 1.382 54.448 53.050 0.027 0.000 0.852 154 N CB -0.162 38.354 38.487 0.049 0.000 1.003 154 N HN 0.229 nan 8.380 nan 0.000 0.424 155 L N -0.019 121.226 121.223 0.036 0.000 2.046 155 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 155 L C 2.202 179.024 176.870 -0.080 0.000 1.077 155 L CA 0.828 55.675 54.840 0.012 0.000 0.747 155 L CB -0.536 41.491 42.059 -0.054 0.000 0.896 155 L HN 0.269 nan 8.230 nan 0.000 0.432 156 L N -0.487 120.651 121.223 -0.141 0.000 2.083 156 L HA -0.227 4.110 4.340 -0.005 0.000 0.209 156 L C 2.236 178.953 176.870 -0.255 0.000 1.083 156 L CA 1.026 55.729 54.840 -0.228 0.000 0.752 156 L CB -0.630 41.403 42.059 -0.043 0.000 0.899 156 L HN 0.282 nan 8.230 nan 0.000 0.433 157 D N 0.345 120.672 120.400 -0.122 0.000 2.117 157 D HA -0.147 4.490 4.640 -0.005 0.000 0.197 157 D C 2.278 178.502 176.300 -0.127 0.000 0.987 157 D CA 1.236 55.169 54.000 -0.112 0.000 0.829 157 D CB -0.057 40.706 40.800 -0.061 0.000 0.961 157 D HN 0.319 nan 8.370 nan 0.000 0.460 158 I N -0.041 120.484 120.570 -0.074 0.000 2.361 158 I HA -0.252 3.915 4.170 -0.005 0.000 0.251 158 I C 1.804 177.826 176.117 -0.158 0.000 1.133 158 I CA 0.729 61.984 61.300 -0.075 0.000 1.413 158 I CB -0.089 37.904 38.000 -0.010 0.000 1.073 158 I HN -0.102 nan 8.210 nan 0.000 0.424 159 F N 0.858 120.495 119.950 -0.522 0.000 2.512 159 F HA 0.186 4.709 4.527 -0.005 0.000 0.296 159 F C 1.427 176.747 175.800 -0.800 0.000 1.110 159 F CA 0.021 57.560 58.000 -0.768 0.000 1.446 159 F CB -0.395 37.791 39.000 -1.357 0.000 1.092 159 F HN -0.112 nan 8.300 nan 0.000 0.554 160 A N -1.575 120.944 122.820 -0.502 0.000 2.306 160 A HA 0.385 4.702 4.320 -0.005 0.000 0.330 160 A C 0.144 177.715 177.584 -0.021 0.000 1.146 160 A CA -0.444 51.461 52.037 -0.221 0.000 0.827 160 A CB 0.401 19.300 19.000 -0.168 0.000 1.178 160 A HN 0.315 nan 8.150 nan 0.000 0.490 161 Y N 0.885 121.181 120.300 -0.006 0.000 2.266 161 Y HA 0.132 4.679 4.550 -0.005 0.000 0.294 161 Y C 0.516 176.425 175.900 0.015 0.000 1.127 161 Y CA 1.299 59.401 58.100 0.003 0.000 1.140 161 Y CB 0.312 38.788 38.460 0.027 0.000 1.071 161 Y HN 0.563 nan 8.280 nan 0.000 0.525 162 D N 0.991 121.380 120.400 -0.018 0.000 2.411 162 D HA 0.140 4.777 4.640 -0.005 0.000 0.225 162 D C 0.591 176.877 176.300 -0.023 0.000 1.156 162 D CA -0.016 53.933 54.000 -0.084 0.000 0.874 162 D CB 0.492 41.343 40.800 0.084 0.000 1.034 162 D HN 0.299 nan 8.370 nan 0.000 0.502 163 R N 1.517 121.965 120.500 -0.087 0.000 2.328 163 R HA -0.076 4.261 4.340 -0.005 0.000 0.207 163 R C 1.870 178.171 176.300 0.003 0.000 1.056 163 R CA 0.806 56.883 56.100 -0.038 0.000 1.016 163 R CB 0.002 30.262 30.300 -0.068 0.000 0.872 163 R HN 0.436 nan 8.270 nan 0.000 0.471 164 S N 0.462 116.164 115.700 0.004 0.000 2.474 164 S HA -0.055 4.412 4.470 -0.005 0.000 0.235 164 S C 1.838 176.464 174.600 0.043 0.000 0.997 164 S CA 0.683 58.892 58.200 0.016 0.000 0.949 164 S CB -0.192 63.014 63.200 0.010 0.000 0.766 164 S HN 0.282 nan 8.310 nan 0.000 0.517 165 L N 1.172 122.446 121.223 0.085 0.000 2.313 165 L HA 0.163 4.500 4.340 -0.005 0.000 0.214 165 L C 0.276 177.231 176.870 0.142 0.000 1.119 165 L CA 0.162 55.075 54.840 0.122 0.000 0.809 165 L CB -0.272 41.923 42.059 0.226 0.000 0.933 165 L HN 0.201 nan 8.230 nan 0.000 0.449 166 V N 1.154 121.145 119.914 0.128 0.000 2.356 166 V HA 0.120 4.236 4.120 -0.005 0.000 0.258 166 V C 0.584 176.711 176.094 0.055 0.000 1.065 166 V CA -0.265 62.100 62.300 0.108 0.000 0.935 166 V CB 0.259 32.121 31.823 0.065 0.000 1.061 166 V HN 0.322 nan 8.190 nan 0.000 0.484 167 T N -0.208 114.375 114.554 0.048 0.000 2.952 167 T HA 0.347 4.694 4.350 -0.005 0.000 0.286 167 T C 0.728 175.441 174.700 0.021 0.000 1.024 167 T CA -0.782 61.334 62.100 0.025 0.000 1.029 167 T CB 1.798 70.676 68.868 0.017 0.000 1.094 167 T HN 0.395 nan 8.240 nan 0.000 0.515 168 D N 0.565 120.971 120.400 0.011 0.000 2.144 168 D HA -0.080 4.557 4.640 -0.005 0.000 0.199 168 D C 1.824 178.131 176.300 0.012 0.000 0.984 168 D CA 1.279 55.283 54.000 0.006 0.000 0.834 168 D CB -0.090 40.709 40.800 -0.002 0.000 0.955 168 D HN 0.660 nan 8.370 nan 0.000 0.465 169 E N 0.522 120.729 120.200 0.012 0.000 2.051 169 E HA -0.131 4.216 4.350 -0.005 0.000 0.192 169 E C 1.988 178.599 176.600 0.019 0.000 0.991 169 E CA 0.261 56.669 56.400 0.013 0.000 0.799 169 E CB -0.430 29.274 29.700 0.007 0.000 0.748 169 E HN 0.156 nan 8.360 nan 0.000 0.449 170 L N 0.366 121.601 121.223 0.019 0.000 2.046 170 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 170 L C 2.039 178.931 176.870 0.035 0.000 1.077 170 L CA 2.027 56.880 54.840 0.021 0.000 0.747 170 L CB -0.850 41.228 42.059 0.032 0.000 0.896 170 L HN 0.123 nan 8.230 nan 0.000 0.432 171 A N -0.416 122.429 122.820 0.042 0.000 1.902 171 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 171 A C 2.549 180.184 177.584 0.085 0.000 1.181 171 A CA 1.830 53.898 52.037 0.052 0.000 0.623 171 A CB -0.657 18.363 19.000 0.033 0.000 0.818 171 A HN 0.517 nan 8.150 nan 0.000 0.443 172 R N -0.320 120.221 120.500 0.069 0.000 2.066 172 R HA -0.042 4.295 4.340 -0.005 0.000 0.232 172 R C 1.991 178.375 176.300 0.140 0.000 1.131 172 R CA 1.515 57.680 56.100 0.109 0.000 0.955 172 R CB -0.402 29.934 30.300 0.061 0.000 0.851 172 R HN 0.509 nan 8.270 nan 0.000 0.432 173 L N 0.415 121.681 121.223 0.072 0.000 2.046 173 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 173 L C 2.615 179.497 176.870 0.020 0.000 1.077 173 L CA 1.079 55.943 54.840 0.040 0.000 0.747 173 L CB -0.344 41.725 42.059 0.017 0.000 0.896 173 L HN 0.141 nan 8.230 nan 0.000 0.432 174 R N -0.855 119.658 120.500 0.021 0.000 2.148 174 R HA -0.139 4.198 4.340 -0.005 0.000 0.223 174 R C 1.998 178.290 176.300 -0.013 0.000 1.088 174 R CA 0.924 57.007 56.100 -0.028 0.000 0.985 174 R CB -1.013 29.253 30.300 -0.057 0.000 0.880 174 R HN 0.386 nan 8.270 nan 0.000 0.451 175 Y N 2.217 122.502 120.300 -0.025 0.000 2.145 175 Y HA -0.157 4.390 4.550 -0.005 0.000 0.286 175 Y C 1.802 177.700 175.900 -0.003 0.000 1.145 175 Y CA 1.608 59.727 58.100 0.030 0.000 1.148 175 Y CB -0.146 38.345 38.460 0.052 0.000 0.981 175 Y HN 0.081 nan 8.280 nan 0.000 0.507 176 E N 0.206 120.298 120.200 -0.180 0.000 2.118 176 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 176 E C 2.347 178.763 176.600 -0.308 0.000 0.992 176 E CA 0.986 57.215 56.400 -0.286 0.000 0.804 176 E CB -0.326 29.329 29.700 -0.074 0.000 0.741 176 E HN 0.617 nan 8.360 nan 0.000 0.458 177 A N 1.377 124.058 122.820 -0.232 0.000 1.930 177 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 177 A C 2.305 179.634 177.584 -0.425 0.000 1.175 177 A CA 1.778 53.640 52.037 -0.291 0.000 0.627 177 A CB -0.525 18.381 19.000 -0.157 0.000 0.815 177 A HN 0.329 nan 8.150 nan 0.000 0.443 178 S N 0.338 115.860 115.700 -0.297 0.000 2.453 178 S HA -0.054 4.413 4.470 -0.005 0.000 0.231 178 S C 1.484 175.979 174.600 -0.174 0.000 1.005 178 S CA 1.044 59.130 58.200 -0.190 0.000 0.949 178 S CB -0.727 62.419 63.200 -0.091 0.000 0.774 178 S HN 0.877 nan 8.310 nan 0.000 0.510 179 I N -1.427 118.942 120.570 -0.335 0.000 3.904 179 I HA 0.297 4.464 4.170 -0.005 0.000 0.333 179 I C 0.171 176.137 176.117 -0.252 0.000 1.361 179 I CA -0.756 60.388 61.300 -0.260 0.000 1.116 179 I CB -0.339 37.447 38.000 -0.357 0.000 1.028 179 I HN 0.093 nan 8.210 nan 0.000 0.398 180 Q N 2.629 122.153 119.800 -0.460 0.000 2.432 180 Q HA 0.184 4.521 4.340 -0.005 0.000 0.264 180 Q C -2.112 173.813 176.000 -0.125 0.000 1.035 180 Q CA -1.676 53.853 55.803 -0.457 0.000 0.908 180 Q CB -0.352 27.769 28.738 -1.028 0.000 1.280 180 Q HN 0.125 nan 8.270 nan 0.000 0.455 181 P HA -0.152 nan 4.420 nan 0.000 0.255 181 P C 0.477 177.913 177.300 0.228 0.000 1.161 181 P CA 1.663 64.828 63.100 0.108 0.000 0.768 181 P CB -0.003 31.754 31.700 0.095 0.000 0.746 182 G N 2.273 111.170 108.800 0.162 0.000 2.245 182 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.264 182 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.264 182 G C 0.915 175.894 174.900 0.131 0.000 0.985 182 G CA 0.070 45.244 45.100 0.124 0.000 0.625 182 G HN 0.367 nan 8.290 nan 0.000 0.536 183 F N 0.702 120.614 119.950 -0.063 0.000 2.031 183 F HA 0.014 4.538 4.527 -0.005 0.000 0.295 183 F C 2.832 178.629 175.800 -0.005 0.000 1.133 183 F CA 2.229 60.182 58.000 -0.078 0.000 1.188 183 F CB -0.810 38.116 39.000 -0.124 0.000 0.974 183 F HN 0.298 nan 8.300 nan 0.000 0.473 184 Q N 0.585 120.527 119.800 0.237 0.000 2.170 184 Q HA -0.185 4.152 4.340 -0.005 0.000 0.203 184 Q C 1.789 177.890 176.000 0.169 0.000 0.976 184 Q CA 1.631 57.572 55.803 0.230 0.000 0.858 184 Q CB -0.243 28.604 28.738 0.181 0.000 0.907 184 Q HN 0.342 nan 8.270 nan 0.000 0.433 185 E N -0.463 119.795 120.200 0.096 0.000 2.031 185 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 185 E C 1.992 178.580 176.600 -0.019 0.000 0.994 185 E CA 1.758 58.181 56.400 0.038 0.000 0.800 185 E CB -0.419 29.297 29.700 0.026 0.000 0.752 185 E HN 0.531 nan 8.360 nan 0.000 0.447 186 S N -0.345 115.316 115.700 -0.065 0.000 2.406 186 S HA -0.094 4.373 4.470 -0.005 0.000 0.228 186 S C 1.989 176.421 174.600 -0.280 0.000 1.020 186 S CA 0.471 58.552 58.200 -0.198 0.000 0.965 186 S CB -0.441 62.590 63.200 -0.281 0.000 0.798 186 S HN 0.271 nan 8.310 nan 0.000 0.488 187 F N 3.827 123.614 119.950 -0.271 0.000 2.113 187 F HA -0.044 4.480 4.527 -0.005 0.000 0.297 187 F C 2.665 178.387 175.800 -0.130 0.000 1.103 187 F CA 1.627 59.496 58.000 -0.219 0.000 1.248 187 F CB -0.755 38.231 39.000 -0.024 0.000 0.999 187 F HN 0.371 nan 8.300 nan 0.000 0.475 188 S N -0.727 114.950 115.700 -0.038 0.000 2.442 188 S HA -0.166 4.301 4.470 -0.005 0.000 0.236 188 S C 1.849 176.334 174.600 -0.191 0.000 1.007 188 S CA 1.094 59.246 58.200 -0.080 0.000 0.965 188 S CB -1.148 62.092 63.200 0.068 0.000 0.773 188 S HN 0.488 nan 8.310 nan 0.000 0.504 189 S N -0.457 115.096 115.700 -0.244 0.000 2.556 189 S HA 0.321 4.788 4.470 -0.005 0.000 0.216 189 S C 1.420 175.748 174.600 -0.452 0.000 0.970 189 S CA 0.029 58.077 58.200 -0.253 0.000 0.912 189 S CB -0.130 62.969 63.200 -0.167 0.000 0.790 189 S HN 0.325 nan 8.310 nan 0.000 0.504 190 M N 1.312 120.485 119.600 -0.712 0.000 2.160 190 M HA 0.365 4.842 4.480 -0.005 0.000 0.264 190 M C -0.492 174.880 176.300 -1.548 0.000 1.073 190 M CA 1.221 55.814 55.300 -1.179 0.000 1.142 190 M CB -0.255 31.451 32.600 -1.489 0.000 1.358 190 M HN 0.329 nan 8.290 nan 0.000 0.422 191 F N 0.769 120.215 119.950 -0.839 0.000 2.542 191 F HA 0.439 4.964 4.527 -0.003 0.000 0.323 191 F C -2.250 173.456 175.800 -0.156 0.000 1.411 191 F CA -2.972 54.472 58.000 -0.926 0.000 1.124 191 F CB -0.407 37.795 39.000 -1.330 0.000 1.331 191 F HN 0.017 nan 8.300 nan 0.000 0.560 192 P HA 0.023 nan 4.420 nan 0.000 0.272 192 P C 0.036 177.581 177.300 0.409 0.000 1.223 192 P CA -0.049 63.205 63.100 0.257 0.000 0.784 192 P CB 1.169 32.962 31.700 0.155 0.000 0.923 193 E N 2.217 122.560 120.200 0.240 0.000 2.392 193 E HA 0.119 4.466 4.350 -0.005 0.000 0.264 193 E C -1.626 175.038 176.600 0.107 0.000 1.024 193 E CA -1.102 55.400 56.400 0.171 0.000 0.903 193 E CB -0.289 29.486 29.700 0.124 0.000 0.963 193 E HN 0.424 nan 8.360 nan 0.000 0.432 194 P HA 0.191 nan 4.420 nan 0.000 0.281 194 P C -0.014 177.240 177.300 -0.075 0.000 1.252 194 P CA -0.169 62.925 63.100 -0.011 0.000 0.778 194 P CB 0.787 32.450 31.700 -0.061 0.000 0.895 195 R N 1.514 122.061 120.500 0.078 0.000 2.276 195 R HA -0.098 4.239 4.340 -0.005 0.000 0.203 195 R C 1.956 178.297 176.300 0.068 0.000 1.017 195 R CA 0.532 56.753 56.100 0.202 0.000 1.010 195 R CB -0.135 30.487 30.300 0.537 0.000 0.900 195 R HN 0.479 nan 8.270 nan 0.000 0.469 196 Q N 1.646 121.415 119.800 -0.052 0.000 2.181 196 Q HA -0.137 4.200 4.340 -0.005 0.000 0.205 196 Q C 1.663 177.551 176.000 -0.188 0.000 0.980 196 Q CA 1.598 57.346 55.803 -0.091 0.000 0.862 196 Q CB -0.001 28.680 28.738 -0.095 0.000 0.905 196 Q HN 0.214 nan 8.270 nan 0.000 0.429 197 R N -1.180 119.066 120.500 -0.424 0.000 2.117 197 R HA -0.176 4.161 4.340 -0.005 0.000 0.243 197 R C 1.965 177.990 176.300 -0.459 0.000 1.143 197 R CA 1.873 57.595 56.100 -0.630 0.000 0.968 197 R CB -0.464 29.124 30.300 -1.187 0.000 0.863 197 R HN 0.473 nan 8.270 nan 0.000 0.444 198 W N 0.204 121.589 121.300 0.141 0.000 2.518 198 W HA 0.088 4.745 4.660 -0.006 0.000 0.273 198 W C 1.871 178.534 176.519 0.240 0.000 1.247 198 W CA -0.329 57.126 57.345 0.182 0.000 1.288 198 W CB -0.103 29.392 29.460 0.058 0.000 1.107 198 W HN -0.019 nan 8.180 nan 0.000 0.586 199 I N 0.617 121.383 120.570 0.327 0.000 2.233 199 I HA -0.260 3.907 4.170 -0.005 0.000 0.243 199 I C 1.876 178.034 176.117 0.069 0.000 1.093 199 I CA 1.317 62.691 61.300 0.124 0.000 1.380 199 I CB -0.476 37.356 38.000 -0.279 0.000 1.067 199 I HN -0.132 nan 8.210 nan 0.000 0.413 200 D N 1.170 121.583 120.400 0.021 0.000 2.144 200 D HA -0.160 4.477 4.640 -0.005 0.000 0.199 200 D C 2.215 178.579 176.300 0.107 0.000 0.984 200 D CA 1.555 55.569 54.000 0.024 0.000 0.834 200 D CB -0.210 40.574 40.800 -0.027 0.000 0.955 200 D HN 0.353 nan 8.370 nan 0.000 0.465 201 A N 0.471 123.404 122.820 0.188 0.000 1.873 201 A HA -0.075 4.241 4.320 -0.005 0.000 0.215 201 A C 2.366 180.124 177.584 0.291 0.000 1.186 201 A CA 0.806 53.005 52.037 0.270 0.000 0.616 201 A CB -0.754 18.513 19.000 0.445 0.000 0.823 201 A HN 0.190 nan 8.150 nan 0.000 0.442 202 L N -0.386 121.043 121.223 0.344 0.000 2.093 202 L HA -0.023 4.314 4.340 -0.005 0.000 0.208 202 L C 1.825 178.830 176.870 0.224 0.000 1.085 202 L CA 0.322 55.356 54.840 0.323 0.000 0.755 202 L CB -0.675 41.618 42.059 0.391 0.000 0.904 202 L HN 0.412 nan 8.230 nan 0.000 0.435 203 A N -0.347 122.586 122.820 0.188 0.000 2.448 203 A HA 0.314 4.631 4.320 -0.005 0.000 0.239 203 A C 0.302 177.962 177.584 0.127 0.000 1.080 203 A CA 0.035 52.161 52.037 0.148 0.000 0.779 203 A CB 0.253 19.321 19.000 0.114 0.000 1.026 203 A HN 0.190 nan 8.150 nan 0.000 0.499 204 S N -0.229 115.538 115.700 0.112 0.000 2.578 204 S HA 0.584 5.051 4.470 -0.005 0.000 0.301 204 S C 0.393 175.039 174.600 0.078 0.000 1.091 204 S CA -0.183 58.073 58.200 0.093 0.000 1.032 204 S CB 1.486 64.740 63.200 0.090 0.000 1.064 204 S HN 1.160 nan 8.310 nan 0.000 0.508 205 S N 1.181 116.919 115.700 0.064 0.000 2.593 205 S HA 0.162 4.628 4.470 -0.005 0.000 0.269 205 S C 0.345 174.974 174.600 0.049 0.000 1.334 205 S CA -0.376 57.855 58.200 0.053 0.000 1.015 205 S CB 0.310 63.536 63.200 0.043 0.000 0.912 205 S HN 0.606 nan 8.310 nan 0.000 0.541 206 D N 1.550 121.976 120.400 0.043 0.000 2.104 206 D HA -0.098 4.539 4.640 -0.005 0.000 0.194 206 D C 1.801 178.122 176.300 0.034 0.000 0.994 206 D CA 1.704 55.727 54.000 0.039 0.000 0.830 206 D CB -0.433 40.386 40.800 0.032 0.000 0.959 206 D HN 0.727 nan 8.370 nan 0.000 0.452 207 E N 0.822 121.040 120.200 0.031 0.000 2.049 207 E HA -0.156 4.191 4.350 -0.005 0.000 0.198 207 E C 1.721 178.339 176.600 0.029 0.000 1.007 207 E CA 1.188 57.604 56.400 0.027 0.000 0.809 207 E CB -0.305 29.410 29.700 0.024 0.000 0.749 207 E HN 0.286 nan 8.360 nan 0.000 0.450 208 D N -0.172 120.249 120.400 0.035 0.000 2.117 208 D HA -0.070 4.567 4.640 -0.005 0.000 0.198 208 D C 2.050 178.375 176.300 0.041 0.000 0.982 208 D CA 0.683 54.706 54.000 0.037 0.000 0.828 208 D CB -0.214 40.612 40.800 0.043 0.000 0.967 208 D HN 0.179 nan 8.370 nan 0.000 0.464 209 I N 0.852 121.449 120.570 0.046 0.000 2.264 209 I HA -0.253 3.914 4.170 -0.005 0.000 0.248 209 I C 2.083 178.225 176.117 0.042 0.000 1.111 209 I CA 1.104 62.434 61.300 0.049 0.000 1.382 209 I CB -0.169 37.863 38.000 0.053 0.000 1.060 209 I HN -0.063 nan 8.210 nan 0.000 0.418 210 K N 0.247 120.669 120.400 0.035 0.000 2.360 210 K HA -0.142 4.175 4.320 -0.005 0.000 0.201 210 K C 1.904 178.522 176.600 0.029 0.000 1.046 210 K CA 1.778 58.083 56.287 0.030 0.000 0.945 210 K CB -0.263 32.252 32.500 0.025 0.000 0.750 210 K HN 0.511 nan 8.250 nan 0.000 0.464 211 T N -1.218 113.354 114.554 0.031 0.000 3.100 211 T HA 0.103 4.450 4.350 -0.005 0.000 0.253 211 T C 0.702 175.422 174.700 0.034 0.000 1.118 211 T CA -0.151 61.966 62.100 0.029 0.000 1.058 211 T CB -0.168 68.715 68.868 0.025 0.000 0.953 211 T HN -0.028 nan 8.240 nan 0.000 0.515 212 L N 3.325 124.572 121.223 0.041 0.000 2.534 212 L HA 0.207 4.544 4.340 -0.005 0.000 0.271 212 L C -0.925 175.974 176.870 0.048 0.000 1.178 212 L CA -1.279 53.590 54.840 0.048 0.000 0.907 212 L CB 0.641 42.734 42.059 0.058 0.000 1.164 212 L HN 0.143 nan 8.230 nan 0.000 0.482 213 P HA 0.032 nan 4.420 nan 0.000 0.257 213 P C -0.257 177.079 177.300 0.059 0.000 1.241 213 P CA -0.064 63.063 63.100 0.046 0.000 0.816 213 P CB 0.259 31.982 31.700 0.038 0.000 1.150 214 N N 1.597 120.341 118.700 0.072 0.000 2.454 214 N HA 0.029 4.766 4.740 -0.005 0.000 0.254 214 N C 0.378 175.961 175.510 0.122 0.000 1.228 214 N CA 0.248 53.355 53.050 0.095 0.000 0.900 214 N CB 0.113 38.667 38.487 0.111 0.000 1.089 214 N HN -0.012 nan 8.380 nan 0.000 0.449 215 E N 1.003 121.288 120.200 0.141 0.000 2.366 215 E HA 0.097 4.444 4.350 -0.005 0.000 0.266 215 E C -0.444 176.387 176.600 0.384 0.000 1.015 215 E CA 0.481 57.012 56.400 0.217 0.000 0.906 215 E CB 0.445 30.231 29.700 0.144 0.000 0.979 215 E HN 0.481 nan 8.360 nan 0.000 0.443 216 T N 3.091 117.826 114.554 0.302 0.000 2.893 216 T HA 0.453 4.800 4.350 -0.005 0.000 0.293 216 T C -0.805 173.788 174.700 -0.178 0.000 1.027 216 T CA -0.669 61.531 62.100 0.166 0.000 0.988 216 T CB 1.262 70.180 68.868 0.083 0.000 1.043 216 T HN 0.204 nan 8.240 nan 0.000 0.461 217 L N 3.744 124.688 121.223 -0.466 0.000 2.343 217 L HA 0.658 4.995 4.340 -0.005 0.000 0.278 217 L C -1.377 175.309 176.870 -0.307 0.000 0.996 217 L CA -0.567 53.868 54.840 -0.675 0.000 0.831 217 L CB 0.612 41.864 42.059 -1.345 0.000 1.232 217 L HN 0.636 nan 8.230 nan 0.000 0.413 218 I N 6.351 126.810 120.570 -0.185 0.000 2.336 218 I HA 0.433 4.600 4.170 -0.005 0.000 0.292 218 I C -0.423 175.672 176.117 -0.038 0.000 0.991 218 I CA -0.294 60.969 61.300 -0.063 0.000 1.227 218 I CB 1.257 39.241 38.000 -0.026 0.000 1.366 218 I HN 0.495 nan 8.210 nan 0.000 0.466 219 I N 5.572 126.165 120.570 0.039 0.000 2.509 219 I HA 0.448 4.615 4.170 -0.005 0.000 0.293 219 I C -0.784 175.432 176.117 0.166 0.000 1.020 219 I CA -0.571 60.788 61.300 0.099 0.000 1.088 219 I CB 2.027 40.154 38.000 0.212 0.000 1.267 219 I HN 0.590 nan 8.210 nan 0.000 0.430 220 H N 2.357 121.465 119.070 0.064 0.000 3.046 220 H HA 0.538 5.091 4.556 -0.005 0.000 0.363 220 H C -0.351 175.043 175.328 0.109 0.000 1.203 220 H CA -0.495 55.592 56.048 0.065 0.000 1.169 220 H CB 2.109 31.867 29.762 -0.008 0.000 1.851 220 H HN 0.695 nan 8.280 nan 0.000 0.546 221 G N 2.439 111.353 108.800 0.190 0.000 2.339 221 G HA2 0.140 4.097 3.960 -0.005 0.000 0.287 221 G HA3 0.140 4.097 3.960 -0.005 0.000 0.287 221 G C 0.716 175.744 174.900 0.213 0.000 1.163 221 G CA -0.517 44.708 45.100 0.208 0.000 0.872 221 G HN 0.820 nan 8.290 nan 0.000 0.464 222 R N 1.462 122.028 120.500 0.110 0.000 2.119 222 R HA -0.156 4.181 4.340 -0.005 0.000 0.246 222 R C 1.262 177.582 176.300 0.034 0.000 1.146 222 R CA 1.893 58.015 56.100 0.036 0.000 0.962 222 R CB 0.073 30.356 30.300 -0.029 0.000 0.863 222 R HN 0.544 nan 8.270 nan 0.000 0.442 223 E N 0.809 121.030 120.200 0.036 0.000 2.403 223 E HA 0.015 4.361 4.350 -0.005 0.000 0.188 223 E C -0.709 175.918 176.600 0.044 0.000 1.056 223 E CA -0.068 56.366 56.400 0.057 0.000 0.892 223 E CB 0.043 29.831 29.700 0.146 0.000 1.049 223 E HN 0.228 nan 8.360 nan 0.000 0.465 224 D N 1.281 121.715 120.400 0.057 0.000 2.581 224 D HA -0.112 4.525 4.640 -0.005 0.000 0.238 224 D C 0.361 176.610 176.300 -0.084 0.000 1.145 224 D CA 0.631 54.633 54.000 0.002 0.000 0.866 224 D CB 0.729 41.589 40.800 0.099 0.000 1.151 224 D HN 0.213 nan 8.370 nan 0.000 0.500 225 Q N 2.132 121.826 119.800 -0.177 0.000 2.408 225 Q HA 0.036 4.373 4.340 -0.005 0.000 0.205 225 Q C 1.668 177.491 176.000 -0.296 0.000 0.919 225 Q CA 0.094 55.779 55.803 -0.196 0.000 0.932 225 Q CB 0.814 29.451 28.738 -0.170 0.000 1.058 225 Q HN 0.385 nan 8.270 nan 0.000 0.517 226 V N -0.366 119.258 119.914 -0.483 0.000 2.403 226 V HA 0.020 4.137 4.120 -0.005 0.000 0.239 226 V C 0.790 176.600 176.094 -0.472 0.000 1.041 226 V CA 0.718 62.644 62.300 -0.623 0.000 1.051 226 V CB 0.520 31.588 31.823 -1.258 0.000 0.704 226 V HN -0.046 nan 8.190 nan 0.000 0.472 227 V N 3.220 122.870 119.914 -0.440 0.000 2.409 227 V HA 0.387 4.504 4.120 -0.005 0.000 0.291 227 V C -2.472 173.451 176.094 -0.285 0.000 1.020 227 V CA -1.932 60.092 62.300 -0.460 0.000 0.848 227 V CB 1.610 33.331 31.823 -0.170 0.000 0.990 227 V HN 0.294 nan 8.190 nan 0.000 0.430 228 P HA 0.056 nan 4.420 nan 0.000 0.271 228 P C 0.773 177.836 177.300 -0.395 0.000 1.216 228 P CA -0.239 62.661 63.100 -0.334 0.000 0.776 228 P CB 1.429 32.920 31.700 -0.347 0.000 0.881 229 L N 4.058 125.031 121.223 -0.417 0.000 2.081 229 L HA -0.237 4.100 4.340 -0.005 0.000 0.212 229 L C 2.442 179.010 176.870 -0.502 0.000 1.080 229 L CA 2.719 57.128 54.840 -0.718 0.000 0.754 229 L CB -1.627 40.221 42.059 -0.351 0.000 0.893 229 L HN 0.496 nan 8.230 nan 0.000 0.433 230 S N -2.048 113.473 115.700 -0.298 0.000 2.402 230 S HA -0.272 4.195 4.470 -0.005 0.000 0.233 230 S C 2.160 176.662 174.600 -0.163 0.000 1.030 230 S CA 1.509 59.596 58.200 -0.187 0.000 1.003 230 S CB -1.187 61.941 63.200 -0.119 0.000 0.813 230 S HN 0.626 nan 8.310 nan 0.000 0.477 231 S N 1.364 116.940 115.700 -0.208 0.000 2.356 231 S HA -0.083 4.384 4.470 -0.005 0.000 0.223 231 S C 2.069 176.632 174.600 -0.062 0.000 1.032 231 S CA 1.574 59.720 58.200 -0.090 0.000 1.005 231 S CB -0.854 62.287 63.200 -0.098 0.000 0.867 231 S HN 0.618 nan 8.310 nan 0.000 0.449 232 S N 1.206 116.817 115.700 -0.149 0.000 2.428 232 S HA 0.159 4.626 4.470 -0.005 0.000 0.230 232 S C 1.731 176.284 174.600 -0.078 0.000 1.014 232 S CA 0.809 58.977 58.200 -0.054 0.000 0.957 232 S CB -0.362 62.844 63.200 0.011 0.000 0.784 232 S HN 0.456 nan 8.310 nan 0.000 0.499 233 L N 0.816 121.961 121.223 -0.131 0.000 2.083 233 L HA -0.089 4.248 4.340 -0.005 0.000 0.209 233 L C 2.688 179.525 176.870 -0.054 0.000 1.083 233 L CA 1.112 55.895 54.840 -0.096 0.000 0.752 233 L CB -0.393 41.601 42.059 -0.109 0.000 0.899 233 L HN 0.189 nan 8.230 nan 0.000 0.433 234 R N 0.903 121.379 120.500 -0.040 0.000 2.075 234 R HA -0.112 4.225 4.340 -0.005 0.000 0.232 234 R C 2.137 178.440 176.300 0.006 0.000 1.126 234 R CA 1.556 57.650 56.100 -0.009 0.000 0.963 234 R CB -0.740 29.567 30.300 0.011 0.000 0.858 234 R HN 0.242 nan 8.270 nan 0.000 0.435 235 L N -0.625 120.606 121.223 0.014 0.000 2.131 235 L HA -0.047 4.290 4.340 -0.005 0.000 0.210 235 L C 2.291 179.167 176.870 0.010 0.000 1.092 235 L CA 1.438 56.294 54.840 0.027 0.000 0.759 235 L CB -0.772 41.314 42.059 0.044 0.000 0.903 235 L HN 0.460 nan 8.230 nan 0.000 0.435 236 G N -0.831 107.964 108.800 -0.009 0.000 2.471 236 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.219 236 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.219 236 G C 1.472 176.364 174.900 -0.014 0.000 1.125 236 G CA 0.302 45.390 45.100 -0.020 0.000 0.775 236 G HN 0.274 nan 8.290 nan 0.000 0.548 237 E N -0.153 120.042 120.200 -0.009 0.000 2.340 237 E HA 0.171 4.518 4.350 -0.005 0.000 0.194 237 E C 2.523 179.126 176.600 0.005 0.000 0.996 237 E CA 0.000 56.397 56.400 -0.006 0.000 0.869 237 E CB 0.151 29.846 29.700 -0.008 0.000 0.835 237 E HN 0.422 nan 8.360 nan 0.000 0.493 238 L N 0.369 121.599 121.223 0.012 0.000 2.127 238 L HA 0.137 4.474 4.340 -0.005 0.000 0.203 238 L C 1.156 178.040 176.870 0.023 0.000 1.080 238 L CA 0.371 55.223 54.840 0.020 0.000 0.768 238 L CB 0.029 42.106 42.059 0.029 0.000 0.924 238 L HN -0.053 nan 8.230 nan 0.000 0.444 239 I N 0.770 121.355 120.570 0.024 0.000 2.396 239 I HA -0.063 4.104 4.170 -0.005 0.000 0.289 239 I C 1.019 177.151 176.117 0.025 0.000 1.056 239 I CA -0.110 61.208 61.300 0.030 0.000 1.365 239 I CB 1.160 39.181 38.000 0.035 0.000 1.407 239 I HN 0.077 nan 8.210 nan 0.000 0.509 240 D N 5.505 125.922 120.400 0.028 0.000 2.095 240 D HA -0.155 4.482 4.640 -0.005 0.000 0.192 240 D C 1.106 177.423 176.300 0.028 0.000 0.990 240 D CA 1.706 55.721 54.000 0.025 0.000 0.836 240 D CB 0.288 41.104 40.800 0.027 0.000 0.979 240 D HN 0.389 nan 8.370 nan 0.000 0.447 241 R N 0.202 120.727 120.500 0.041 0.000 4.496 241 R HA 0.525 4.862 4.340 -0.005 0.000 0.211 241 R C -0.678 175.656 176.300 0.057 0.000 1.738 241 R CA -0.284 55.847 56.100 0.052 0.000 1.528 241 R CB 0.524 30.865 30.300 0.068 0.000 1.414 241 R HN 0.067 nan 8.270 nan 0.000 0.812 242 A N 1.334 124.169 122.820 0.026 0.000 2.374 242 A HA 0.461 4.778 4.320 -0.005 0.000 0.317 242 A C -0.625 176.938 177.584 -0.036 0.000 1.094 242 A CA -0.681 51.353 52.037 -0.004 0.000 0.765 242 A CB 1.475 20.471 19.000 -0.007 0.000 1.268 242 A HN 0.397 nan 8.150 nan 0.000 0.438 243 Q N 0.066 119.811 119.800 -0.092 0.000 2.342 243 Q HA 0.603 4.940 4.340 -0.005 0.000 0.267 243 Q C -1.558 174.369 176.000 -0.122 0.000 1.038 243 Q CA -0.799 54.940 55.803 -0.107 0.000 0.832 243 Q CB 2.681 31.328 28.738 -0.152 0.000 1.323 243 Q HN 0.624 nan 8.270 nan 0.000 0.448 244 L N 1.640 122.805 121.223 -0.096 0.000 2.341 244 L HA 0.487 4.824 4.340 -0.005 0.000 0.278 244 L C -1.688 175.121 176.870 -0.103 0.000 1.005 244 L CA -0.297 54.487 54.840 -0.093 0.000 0.818 244 L CB 1.498 43.505 42.059 -0.087 0.000 1.259 244 L HN 0.668 nan 8.230 nan 0.000 0.418 245 H N 3.339 122.272 119.070 -0.227 0.000 2.727 245 H HA 0.707 5.260 4.556 -0.005 0.000 0.330 245 H C -1.592 173.504 175.328 -0.387 0.000 0.986 245 H CA -0.519 55.325 56.048 -0.339 0.000 1.251 245 H CB 1.586 31.082 29.762 -0.442 0.000 1.493 245 H HN 0.464 nan 8.280 nan 0.000 0.515 246 V N 6.254 125.827 119.914 -0.569 0.000 2.417 246 V HA 0.265 4.382 4.120 -0.005 0.000 0.291 246 V C -0.626 175.227 176.094 -0.402 0.000 1.024 246 V CA -0.627 61.469 62.300 -0.340 0.000 0.861 246 V CB 0.798 32.498 31.823 -0.204 0.000 0.985 246 V HN 0.610 nan 8.190 nan 0.000 0.436 247 F N 2.995 122.945 119.950 0.000 0.000 2.391 247 F HA 0.631 5.154 4.527 -0.005 0.000 0.359 247 F C 1.122 176.882 175.800 -0.066 0.000 1.122 247 F CA -0.475 57.525 58.000 0.000 0.000 1.120 247 F CB 1.179 40.221 39.000 0.070 0.000 1.142 247 F HN 0.585 nan 8.300 nan 0.000 0.483 248 G N 2.061 110.906 108.800 0.075 0.000 2.569 248 G HA2 0.364 4.321 3.960 -0.005 0.000 0.249 248 G HA3 0.364 4.321 3.960 -0.005 0.000 0.249 248 G C 0.097 174.889 174.900 -0.179 0.000 1.216 248 G CA -0.794 44.269 45.100 -0.063 0.000 0.845 248 G HN 0.801 nan 8.290 nan 0.000 0.568 249 R N -2.010 118.202 120.500 -0.479 0.000 3.264 249 R HA -0.190 4.147 4.340 -0.005 0.000 0.251 249 R C -0.420 175.462 176.300 -0.697 0.000 0.971 249 R CA 0.672 56.084 56.100 -1.146 0.000 0.658 249 R CB -2.204 27.713 30.300 -0.639 0.000 1.095 249 R HN 0.543 nan 8.270 nan 0.000 0.443 250 C N -0.889 118.190 119.300 -0.368 0.000 2.891 250 C HA 0.698 5.155 4.460 -0.005 0.000 0.342 250 C C 1.068 176.103 174.990 0.076 0.000 1.126 250 C CA 0.121 59.127 59.018 -0.020 0.000 1.322 250 C CB 1.397 29.161 27.740 0.040 0.000 1.763 250 C HN 0.645 nan 8.230 nan 0.000 0.491 251 G N 1.986 110.872 108.800 0.143 0.000 2.630 251 G HA2 0.263 4.220 3.960 -0.005 0.000 0.223 251 G HA3 0.263 4.220 3.960 -0.005 0.000 0.223 251 G C 0.712 175.639 174.900 0.045 0.000 1.434 251 G CA 0.433 45.583 45.100 0.082 0.000 1.057 251 G HN 0.978 nan 8.290 nan 0.000 0.570 252 H N -1.031 117.919 119.070 -0.199 0.000 2.352 252 H HA -0.072 4.480 4.556 -0.005 0.000 0.299 252 H C 1.226 176.521 175.328 -0.055 0.000 1.097 252 H CA 1.167 57.042 56.048 -0.288 0.000 1.311 252 H CB -0.051 29.306 29.762 -0.675 0.000 1.377 252 H HN 0.353 nan 8.280 nan 0.000 0.504 253 W N 2.765 124.027 121.300 -0.064 0.000 2.688 253 W HA -0.004 4.653 4.660 -0.006 0.000 0.377 253 W C 1.510 177.900 176.519 -0.215 0.000 0.970 253 W CA 1.020 58.292 57.345 -0.121 0.000 2.113 253 W CB -1.708 27.740 29.460 -0.020 0.000 0.796 253 W HN 0.400 nan 8.180 nan 0.000 0.636 254 T N -2.245 112.273 114.554 -0.059 0.000 2.737 254 T HA -0.338 4.009 4.350 -0.005 0.000 0.269 254 T C 1.783 176.251 174.700 -0.386 0.000 1.040 254 T CA 1.757 63.780 62.100 -0.128 0.000 1.142 254 T CB -0.124 68.800 68.868 0.094 0.000 0.861 254 T HN 0.335 nan 8.240 nan 0.000 0.456 255 Q N 0.718 120.127 119.800 -0.652 0.000 2.369 255 Q HA -0.007 4.330 4.340 -0.005 0.000 0.206 255 Q C 1.961 177.682 176.000 -0.465 0.000 0.963 255 Q CA 0.841 56.108 55.803 -0.893 0.000 0.894 255 Q CB -0.289 27.890 28.738 -0.931 0.000 0.965 255 Q HN 0.528 nan 8.270 nan 0.000 0.475 256 I N 0.573 120.911 120.570 -0.388 0.000 3.039 256 I HA 0.060 4.227 4.170 -0.005 0.000 0.270 256 I C 1.898 177.876 176.117 -0.233 0.000 1.150 256 I CA 0.598 61.660 61.300 -0.395 0.000 1.448 256 I CB -0.472 37.078 38.000 -0.751 0.000 1.197 256 I HN 0.199 nan 8.210 nan 0.000 0.450 257 E N 0.387 120.523 120.200 -0.106 0.000 2.385 257 E HA -0.017 4.330 4.350 -0.005 0.000 0.194 257 E C 0.473 176.993 176.600 -0.133 0.000 1.013 257 E CA 0.397 56.777 56.400 -0.033 0.000 0.866 257 E CB 0.493 30.261 29.700 0.113 0.000 0.832 257 E HN 0.327 nan 8.360 nan 0.000 0.500 258 Q N -0.237 119.410 119.800 -0.254 0.000 2.227 258 Q HA 0.138 4.475 4.340 -0.005 0.000 0.332 258 Q C 0.532 176.378 176.000 -0.257 0.000 0.878 258 Q CA 0.016 55.587 55.803 -0.386 0.000 1.120 258 Q CB 1.187 29.350 28.738 -0.958 0.000 1.315 258 Q HN 0.090 nan 8.270 nan 0.000 0.414 259 T N 0.840 115.301 114.554 -0.155 0.000 2.597 259 T HA -0.191 4.156 4.350 -0.005 0.000 0.267 259 T C 1.177 175.902 174.700 0.041 0.000 1.053 259 T CA 1.990 64.053 62.100 -0.062 0.000 1.165 259 T CB 0.074 68.896 68.868 -0.078 0.000 0.863 259 T HN 0.322 nan 8.240 nan 0.000 0.427 260 D N 0.568 120.972 120.400 0.007 0.000 2.117 260 D HA -0.028 4.609 4.640 -0.005 0.000 0.197 260 D C 2.440 178.771 176.300 0.051 0.000 0.987 260 D CA 0.921 54.944 54.000 0.037 0.000 0.829 260 D CB -0.280 40.533 40.800 0.020 0.000 0.961 260 D HN 0.344 nan 8.370 nan 0.000 0.460 261 R N -0.366 120.149 120.500 0.026 0.000 2.081 261 R HA -0.090 4.246 4.340 -0.005 0.000 0.235 261 R C 2.293 178.676 176.300 0.137 0.000 1.131 261 R CA 0.725 56.871 56.100 0.077 0.000 0.960 261 R CB -0.431 29.930 30.300 0.101 0.000 0.856 261 R HN 0.174 nan 8.270 nan 0.000 0.436 262 F N 2.275 122.209 119.950 -0.026 0.000 2.075 262 F HA -0.207 4.317 4.527 -0.005 0.000 0.297 262 F C 1.835 177.642 175.800 0.011 0.000 1.113 262 F CA 1.556 59.585 58.000 0.049 0.000 1.218 262 F CB -0.195 38.800 39.000 -0.008 0.000 0.984 262 F HN -0.054 nan 8.300 nan 0.000 0.472 263 N N 0.581 119.404 118.700 0.204 0.000 2.104 263 N HA -0.161 4.576 4.740 -0.005 0.000 0.190 263 N C 1.989 177.483 175.510 -0.027 0.000 1.024 263 N CA 1.354 54.463 53.050 0.098 0.000 0.853 263 N CB -0.518 38.073 38.487 0.173 0.000 1.008 263 N HN 0.360 nan 8.380 nan 0.000 0.424 264 R N 0.490 120.982 120.500 -0.013 0.000 2.073 264 R HA 0.028 4.365 4.340 -0.005 0.000 0.234 264 R C 2.322 178.548 176.300 -0.123 0.000 1.134 264 R CA 0.808 56.885 56.100 -0.038 0.000 0.952 264 R CB -0.416 29.875 30.300 -0.014 0.000 0.850 264 R HN 0.193 nan 8.270 nan 0.000 0.433 265 L N 0.076 121.186 121.223 -0.189 0.000 2.012 265 L HA -0.215 4.122 4.340 -0.005 0.000 0.210 265 L C 2.380 179.037 176.870 -0.355 0.000 1.073 265 L CA 1.187 55.855 54.840 -0.286 0.000 0.748 265 L CB -0.373 41.451 42.059 -0.392 0.000 0.891 265 L HN 0.083 nan 8.230 nan 0.000 0.431 266 V N -1.017 118.601 119.914 -0.493 0.000 2.307 266 V HA -0.239 3.878 4.120 -0.005 0.000 0.245 266 V C 2.376 178.120 176.094 -0.583 0.000 1.045 266 V CA 1.467 63.374 62.300 -0.655 0.000 1.024 266 V CB -0.200 31.173 31.823 -0.750 0.000 0.651 266 V HN 0.179 nan 8.190 nan 0.000 0.449 267 V N 0.029 119.785 119.914 -0.264 0.000 2.287 267 V HA -0.291 3.826 4.120 -0.005 0.000 0.248 267 V C 2.424 178.490 176.094 -0.046 0.000 1.053 267 V CA 2.229 64.507 62.300 -0.038 0.000 1.027 267 V CB -0.681 31.204 31.823 0.103 0.000 0.646 267 V HN 0.630 nan 8.190 nan 0.000 0.447 268 E N -0.750 119.393 120.200 -0.095 0.000 2.106 268 E HA -0.215 4.132 4.350 -0.005 0.000 0.192 268 E C 2.033 178.613 176.600 -0.032 0.000 0.984 268 E CA 1.343 57.703 56.400 -0.066 0.000 0.806 268 E CB -0.222 29.436 29.700 -0.070 0.000 0.750 268 E HN 0.620 nan 8.360 nan 0.000 0.458 269 F N 0.881 120.662 119.950 -0.281 0.000 2.102 269 F HA -0.198 4.326 4.527 -0.005 0.000 0.298 269 F C 1.698 177.394 175.800 -0.175 0.000 1.105 269 F CA 1.263 59.090 58.000 -0.289 0.000 1.239 269 F CB -0.202 38.513 39.000 -0.476 0.000 0.991 269 F HN -0.083 nan 8.300 nan 0.000 0.474 270 F N 0.863 120.591 119.950 -0.370 0.000 2.259 270 F HA -0.071 4.453 4.527 -0.005 0.000 0.298 270 F C 2.260 177.970 175.800 -0.149 0.000 1.088 270 F CA 1.071 58.736 58.000 -0.557 0.000 1.358 270 F CB -1.826 36.718 39.000 -0.760 0.000 1.040 270 F HN 0.094 nan 8.300 nan 0.000 0.505 271 N N 0.206 119.010 118.700 0.173 0.000 2.272 271 N HA -0.192 4.545 4.740 -0.005 0.000 0.185 271 N C 1.536 177.067 175.510 0.035 0.000 1.014 271 N CA 1.027 54.152 53.050 0.127 0.000 0.870 271 N CB -0.196 38.296 38.487 0.009 0.000 0.975 271 N HN 0.430 nan 8.380 nan 0.000 0.433 272 E N 0.895 121.081 120.200 -0.025 0.000 2.153 272 E HA -0.071 4.276 4.350 -0.005 0.000 0.194 272 E C 0.892 177.473 176.600 -0.032 0.000 0.988 272 E CA 0.304 56.680 56.400 -0.040 0.000 0.811 272 E CB 0.049 29.709 29.700 -0.066 0.000 0.746 272 E HN 0.343 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.799 122.820 -0.035 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.043 52.037 0.009 0.000 0.836 273 A CB 0.000 19.035 19.000 0.059 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486