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 2hjr_1_B DATA FIRST_RESID 13 DATA SEQUENCE MRKKISIIGA GQIGSTIALL LGQKDLGDVY MFDIIEGVPQ GKALDLNHCM DATA SEQUENCE ALIGSPAKIF GENNYEYLQN SDVVIITAGV PRKPNMTRSD LLTVNAKIVG DATA SEQUENCE SVAENVGKYC PNAFVICITN PLDAMVYYFK EKSGIPANKV CGMSGVLDSA DATA SEQUENCE RFRCNLSRAL GVKPSDVSAI VVGGHGDEMI PLTSSVTIGG ILLSDFVEQG DATA SEQUENCE KITHSQINEI IKKTAFGGGE IVELLKTGSA FYAPAASAVA MAQAYLKDSK DATA SEQUENCE SVLVCSTYLT GQYNVNNLFV GVPVVIGKNG IEDVVIVNLS DDEKSLFSKS DATA SEQUENCE VESIQNLVQD LKSL 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.334 176.300 0.056 0.000 1.140 13 M CA 0.000 55.328 55.300 0.046 0.000 0.988 13 M CB 0.000 32.627 32.600 0.044 0.000 1.302 14 R N 2.884 123.427 120.500 0.070 0.000 2.734 14 R HA 0.287 4.627 4.340 -0.001 0.000 0.266 14 R C -0.218 176.140 176.300 0.097 0.000 1.044 14 R CA -0.508 55.642 56.100 0.083 0.000 1.128 14 R CB 0.311 30.672 30.300 0.103 0.000 1.010 14 R HN 0.417 nan 8.270 nan 0.000 0.461 15 K N 2.471 122.930 120.400 0.099 0.000 2.485 15 K HA -0.039 4.281 4.320 -0.001 0.000 0.277 15 K C 0.061 176.753 176.600 0.153 0.000 0.990 15 K CA 0.498 56.856 56.287 0.119 0.000 0.994 15 K CB 0.328 32.899 32.500 0.118 0.000 0.906 15 K HN 0.474 nan 8.250 nan 0.000 0.488 16 K N 2.974 123.467 120.400 0.155 0.000 2.413 16 K HA 0.370 4.689 4.320 -0.001 0.000 0.257 16 K C -1.029 175.679 176.600 0.181 0.000 0.946 16 K CA -0.576 55.823 56.287 0.187 0.000 0.823 16 K CB 0.701 33.259 32.500 0.096 0.000 1.109 16 K HN 0.384 nan 8.250 nan 0.000 0.427 17 I N 2.356 123.066 120.570 0.235 0.000 2.406 17 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 17 I C -0.439 175.834 176.117 0.261 0.000 0.999 17 I CA -0.406 61.016 61.300 0.204 0.000 1.124 17 I CB 2.206 40.311 38.000 0.175 0.000 1.289 17 I HN 0.432 nan 8.210 nan 0.000 0.441 18 S N 6.359 122.192 115.700 0.221 0.000 2.451 18 S HA 0.641 5.110 4.470 -0.001 0.000 0.301 18 S C -0.280 174.466 174.600 0.243 0.000 1.116 18 S CA -0.436 57.954 58.200 0.317 0.000 1.093 18 S CB 0.797 64.164 63.200 0.279 0.000 1.017 18 S HN 0.337 nan 8.310 nan 0.000 0.482 19 I N 3.900 124.648 120.570 0.296 0.000 2.359 19 I HA 0.367 4.536 4.170 -0.001 0.000 0.284 19 I C -0.666 175.612 176.117 0.268 0.000 1.018 19 I CA -0.296 61.124 61.300 0.201 0.000 1.173 19 I CB 0.903 38.983 38.000 0.133 0.000 1.326 19 I HN 0.476 nan 8.210 nan 0.000 0.462 20 I N 6.378 127.070 120.570 0.202 0.000 2.301 20 I HA 0.475 4.645 4.170 -0.001 0.000 0.292 20 I C 0.655 176.874 176.117 0.169 0.000 1.046 20 I CA 0.003 61.447 61.300 0.239 0.000 1.282 20 I CB 0.718 38.843 38.000 0.209 0.000 1.409 20 I HN 0.828 nan 8.210 nan 0.000 0.484 21 G N 4.670 113.576 108.800 0.175 0.000 3.224 21 G HA2 0.068 4.027 3.960 -0.001 0.000 0.684 21 G HA3 0.068 4.027 3.960 -0.001 0.000 0.684 21 G C -0.113 174.824 174.900 0.062 0.000 1.180 21 G CA -0.373 44.789 45.100 0.104 0.000 1.099 21 G HN 0.900 nan 8.290 nan 0.000 0.476 22 A N 1.543 124.386 122.820 0.039 0.000 2.797 22 A HA 0.734 5.054 4.320 -0.001 0.000 0.287 22 A C 1.534 179.094 177.584 -0.039 0.000 1.369 22 A CA 1.252 53.287 52.037 -0.004 0.000 0.968 22 A CB -0.254 18.733 19.000 -0.022 0.000 1.069 22 A HN 1.918 nan 8.150 nan 0.000 0.571 23 G N -1.288 107.484 108.800 -0.046 0.000 2.829 23 G HA2 0.247 4.207 3.960 -0.001 0.000 0.173 23 G HA3 0.247 4.207 3.960 -0.001 0.000 0.173 23 G C 0.808 175.614 174.900 -0.157 0.000 1.476 23 G CA -0.030 45.013 45.100 -0.094 0.000 1.072 23 G HN 0.275 nan 8.290 nan 0.000 0.577 24 Q N -0.794 118.854 119.800 -0.253 0.000 2.050 24 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 24 Q C 2.718 178.573 176.000 -0.242 0.000 0.980 24 Q CA 1.142 56.651 55.803 -0.490 0.000 0.840 24 Q CB -0.240 27.998 28.738 -0.834 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.424 25 I N 0.318 120.842 120.570 -0.078 0.000 2.233 25 I HA -0.151 4.018 4.170 -0.001 0.000 0.243 25 I C 2.440 178.565 176.117 0.014 0.000 1.093 25 I CA 1.059 62.377 61.300 0.029 0.000 1.380 25 I CB -0.763 37.263 38.000 0.044 0.000 1.067 25 I HN 0.213 nan 8.210 nan 0.000 0.413 26 G N 0.894 109.689 108.800 -0.007 0.000 2.476 26 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 26 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 26 G C 1.802 176.705 174.900 0.005 0.000 1.164 26 G CA 1.349 46.455 45.100 0.009 0.000 0.768 26 G HN 0.509 nan 8.290 nan 0.000 0.560 27 S N -0.360 115.326 115.700 -0.024 0.000 2.436 27 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 27 S C 2.211 176.818 174.600 0.011 0.000 1.014 27 S CA 1.742 59.928 58.200 -0.022 0.000 0.950 27 S CB -0.511 62.657 63.200 -0.053 0.000 0.784 27 S HN 0.263 nan 8.310 nan 0.000 0.504 28 T N 3.172 117.746 114.554 0.033 0.000 2.746 28 T HA 0.098 4.448 4.350 -0.001 0.000 0.267 28 T C 1.697 176.446 174.700 0.082 0.000 1.039 28 T CA 1.454 63.609 62.100 0.092 0.000 1.142 28 T CB -0.493 68.458 68.868 0.139 0.000 0.866 28 T HN 0.395 nan 8.240 nan 0.000 0.444 29 I N 1.522 122.130 120.570 0.063 0.000 2.163 29 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 29 I C 2.999 179.149 176.117 0.055 0.000 1.085 29 I CA 1.224 62.561 61.300 0.061 0.000 1.347 29 I CB -0.599 37.433 38.000 0.054 0.000 1.044 29 I HN 0.205 nan 8.210 nan 0.000 0.408 30 A N 0.809 123.654 122.820 0.041 0.000 1.917 30 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 30 A C 2.278 179.875 177.584 0.022 0.000 1.182 30 A CA 1.874 53.927 52.037 0.026 0.000 0.633 30 A CB -0.842 18.155 19.000 -0.004 0.000 0.819 30 A HN 0.430 nan 8.150 nan 0.000 0.448 31 L N -0.359 120.883 121.223 0.032 0.000 2.017 31 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 31 L C 2.269 179.166 176.870 0.044 0.000 1.073 31 L CA 1.778 56.640 54.840 0.036 0.000 0.745 31 L CB -0.422 41.675 42.059 0.063 0.000 0.894 31 L HN 0.403 nan 8.230 nan 0.000 0.432 32 L N -1.315 119.943 121.223 0.059 0.000 2.072 32 L HA -0.178 4.161 4.340 -0.001 0.000 0.205 32 L C 2.540 179.441 176.870 0.052 0.000 1.079 32 L CA 1.071 55.946 54.840 0.059 0.000 0.752 32 L CB -0.640 41.461 42.059 0.070 0.000 0.906 32 L HN 0.285 nan 8.230 nan 0.000 0.436 33 L N -0.110 121.147 121.223 0.055 0.000 2.042 33 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 33 L C 2.688 179.586 176.870 0.046 0.000 1.076 33 L CA 1.559 56.434 54.840 0.059 0.000 0.749 33 L CB -1.250 40.851 42.059 0.071 0.000 0.893 33 L HN 0.340 nan 8.230 nan 0.000 0.432 34 G N -1.086 107.733 108.800 0.032 0.000 2.402 34 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 34 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 34 G C 1.506 176.416 174.900 0.016 0.000 1.162 34 G CA 0.316 45.425 45.100 0.015 0.000 0.777 34 G HN 0.381 nan 8.290 nan 0.000 0.539 35 Q N 0.011 119.824 119.800 0.022 0.000 2.096 35 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 35 Q C 2.300 178.313 176.000 0.023 0.000 0.982 35 Q CA 1.325 57.140 55.803 0.021 0.000 0.850 35 Q CB -0.104 28.649 28.738 0.026 0.000 0.901 35 Q HN 0.377 nan 8.270 nan 0.000 0.422 36 K N 0.453 120.871 120.400 0.030 0.000 2.487 36 K HA -0.053 4.267 4.320 -0.001 0.000 0.192 36 K C -0.161 176.459 176.600 0.032 0.000 1.027 36 K CA 0.286 56.592 56.287 0.031 0.000 1.054 36 K CB 0.279 32.801 32.500 0.038 0.000 0.824 36 K HN 0.087 nan 8.250 nan 0.000 0.510 37 D N 0.711 121.131 120.400 0.032 0.000 2.692 37 D HA -0.177 4.462 4.640 -0.001 0.000 0.233 37 D C 0.307 176.636 176.300 0.048 0.000 1.172 37 D CA 0.139 54.160 54.000 0.036 0.000 0.636 37 D CB -0.633 40.185 40.800 0.029 0.000 1.028 37 D HN 0.015 nan 8.370 nan 0.000 0.419 38 L N -0.691 120.567 121.223 0.058 0.000 2.362 38 L HA 0.325 4.665 4.340 -0.001 0.000 0.219 38 L C 1.797 178.720 176.870 0.087 0.000 1.134 38 L CA 1.821 56.704 54.840 0.071 0.000 0.807 38 L CB -1.063 41.044 42.059 0.080 0.000 0.927 38 L HN 0.561 nan 8.230 nan 0.000 0.447 39 G N -2.021 106.833 108.800 0.091 0.000 2.320 39 G HA2 0.100 4.060 3.960 -0.001 0.000 0.297 39 G HA3 0.100 4.060 3.960 -0.001 0.000 0.297 39 G C -1.667 173.311 174.900 0.128 0.000 1.344 39 G CA -0.879 44.291 45.100 0.117 0.000 0.851 39 G HN -0.109 nan 8.290 nan 0.000 0.567 40 D N -0.336 120.175 120.400 0.184 0.000 2.304 40 D HA 0.481 5.120 4.640 -0.001 0.000 0.247 40 D C 0.002 176.477 176.300 0.291 0.000 1.089 40 D CA 0.132 54.270 54.000 0.229 0.000 0.910 40 D CB 2.025 43.042 40.800 0.363 0.000 1.199 40 D HN 0.275 nan 8.370 nan 0.000 0.426 41 V N 2.508 122.538 119.914 0.194 0.000 2.444 41 V HA 0.257 4.377 4.120 -0.001 0.000 0.294 41 V C -0.925 175.258 176.094 0.148 0.000 1.022 41 V CA -0.801 61.614 62.300 0.191 0.000 0.850 41 V CB 0.814 32.676 31.823 0.067 0.000 0.992 41 V HN 0.394 nan 8.190 nan 0.000 0.426 42 Y N 4.495 124.871 120.300 0.127 0.000 2.334 42 Y HA 0.608 5.157 4.550 -0.001 0.000 0.336 42 Y C 0.303 176.136 175.900 -0.112 0.000 0.960 42 Y CA -0.610 57.481 58.100 -0.015 0.000 1.164 42 Y CB 1.766 40.228 38.460 0.004 0.000 1.155 42 Y HN 0.480 nan 8.280 nan 0.000 0.478 43 M N 4.688 124.191 119.600 -0.162 0.000 2.180 43 M HA 0.417 4.897 4.480 -0.001 0.000 0.350 43 M C -1.391 174.700 176.300 -0.349 0.000 1.125 43 M CA -0.237 54.995 55.300 -0.114 0.000 1.031 43 M CB 0.943 33.488 32.600 -0.092 0.000 1.623 43 M HN 0.482 nan 8.290 nan 0.000 0.451 44 F N 0.981 120.898 119.950 -0.055 0.000 2.538 44 F HA 0.615 5.141 4.527 -0.001 0.000 0.325 44 F C 0.096 175.866 175.800 -0.050 0.000 1.066 44 F CA -0.491 57.406 58.000 -0.172 0.000 0.946 44 F CB 1.541 40.315 39.000 -0.376 0.000 1.199 44 F HN 0.446 nan 8.300 nan 0.000 0.473 45 D N 1.176 121.660 120.400 0.140 0.000 2.648 45 D HA 0.157 4.797 4.640 -0.001 0.000 0.244 45 D C 0.465 176.879 176.300 0.190 0.000 1.244 45 D CA -0.339 53.761 54.000 0.167 0.000 0.772 45 D CB 2.017 42.860 40.800 0.071 0.000 1.379 45 D HN 0.463 nan 8.370 nan 0.000 0.428 46 I N 0.261 120.943 120.570 0.186 0.000 2.394 46 I HA 0.054 4.223 4.170 -0.001 0.000 0.251 46 I C 0.847 177.019 176.117 0.091 0.000 1.136 46 I CA 1.018 62.409 61.300 0.152 0.000 1.425 46 I CB -0.551 37.516 38.000 0.112 0.000 1.079 46 I HN 0.284 nan 8.210 nan 0.000 0.425 47 I N 3.441 124.048 120.570 0.061 0.000 2.494 47 I HA 0.038 4.208 4.170 -0.001 0.000 0.289 47 I C 0.519 176.646 176.117 0.018 0.000 1.106 47 I CA 0.162 61.481 61.300 0.031 0.000 1.369 47 I CB 0.042 38.051 38.000 0.015 0.000 1.410 47 I HN 0.207 nan 8.210 nan 0.000 0.523 48 E N 4.763 124.972 120.200 0.016 0.000 2.384 48 E HA 0.180 4.530 4.350 -0.001 0.000 0.266 48 E C 1.117 177.708 176.600 -0.014 0.000 1.012 48 E CA 0.758 57.159 56.400 0.001 0.000 0.901 48 E CB 0.725 30.430 29.700 0.007 0.000 0.967 48 E HN 0.929 nan 8.360 nan 0.000 0.435 49 G N 1.595 110.377 108.800 -0.031 0.000 2.299 49 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.237 49 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.237 49 G C 0.996 175.865 174.900 -0.051 0.000 1.027 49 G CA 0.244 45.320 45.100 -0.039 0.000 0.619 49 G HN 0.428 nan 8.290 nan 0.000 0.513 50 V N 2.986 122.873 119.914 -0.046 0.000 2.273 50 V HA -0.026 4.094 4.120 -0.001 0.000 0.242 50 V C 0.824 176.873 176.094 -0.074 0.000 1.035 50 V CA 2.656 64.924 62.300 -0.053 0.000 1.013 50 V CB -0.969 30.830 31.823 -0.040 0.000 0.652 50 V HN 0.447 nan 8.190 nan 0.000 0.452 51 P HA -0.197 nan 4.420 nan 0.000 0.217 51 P C 1.523 178.737 177.300 -0.144 0.000 1.150 51 P CA 1.491 64.521 63.100 -0.116 0.000 0.832 51 P CB -0.212 31.403 31.700 -0.142 0.000 0.787 52 Q N -0.099 119.620 119.800 -0.135 0.000 2.172 52 Q HA -0.037 4.302 4.340 -0.001 0.000 0.200 52 Q C 2.361 178.280 176.000 -0.135 0.000 0.964 52 Q CA 2.077 57.795 55.803 -0.141 0.000 0.855 52 Q CB -1.971 26.694 28.738 -0.122 0.000 0.918 52 Q HN 0.225 nan 8.270 nan 0.000 0.444 53 G N 1.600 110.334 108.800 -0.109 0.000 2.408 53 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 53 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 53 G C 1.537 176.361 174.900 -0.127 0.000 1.150 53 G CA 0.597 45.634 45.100 -0.104 0.000 0.776 53 G HN 0.330 nan 8.290 nan 0.000 0.542 54 K N 0.465 120.790 120.400 -0.124 0.000 2.062 54 K HA 0.162 4.481 4.320 -0.001 0.000 0.205 54 K C 2.964 179.462 176.600 -0.169 0.000 1.051 54 K CA 0.742 56.953 56.287 -0.127 0.000 0.941 54 K CB -0.168 32.270 32.500 -0.103 0.000 0.719 54 K HN 0.234 nan 8.250 nan 0.000 0.440 55 A N 1.822 124.527 122.820 -0.192 0.000 1.892 55 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 55 A C 2.146 179.545 177.584 -0.307 0.000 1.188 55 A CA 1.418 53.306 52.037 -0.248 0.000 0.631 55 A CB -0.800 18.042 19.000 -0.264 0.000 0.822 55 A HN 0.160 nan 8.150 nan 0.000 0.447 56 L N -0.723 120.311 121.223 -0.315 0.000 1.970 56 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 56 L C 2.555 178.973 176.870 -0.753 0.000 1.071 56 L CA 1.931 56.485 54.840 -0.477 0.000 0.751 56 L CB -0.669 41.177 42.059 -0.356 0.000 0.889 56 L HN 0.454 nan 8.230 nan 0.000 0.432 57 D N 0.204 120.329 120.400 -0.459 0.000 2.116 57 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 57 D C 2.271 178.433 176.300 -0.229 0.000 0.998 57 D CA 1.527 55.344 54.000 -0.305 0.000 0.836 57 D CB -0.125 40.595 40.800 -0.134 0.000 0.951 57 D HN 0.192 nan 8.370 nan 0.000 0.449 58 L N -0.109 120.992 121.223 -0.203 0.000 2.083 58 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 58 L C 2.213 178.995 176.870 -0.146 0.000 1.083 58 L CA 1.299 56.054 54.840 -0.141 0.000 0.752 58 L CB -0.479 41.502 42.059 -0.131 0.000 0.899 58 L HN 0.111 nan 8.230 nan 0.000 0.433 59 N N -1.157 117.409 118.700 -0.224 0.000 2.120 59 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 59 N C 1.711 177.209 175.510 -0.019 0.000 1.024 59 N CA 1.103 54.053 53.050 -0.166 0.000 0.852 59 N CB -0.213 38.143 38.487 -0.219 0.000 1.003 59 N HN 0.464 nan 8.380 nan 0.000 0.424 60 H N -0.659 118.362 119.070 -0.082 0.000 2.387 60 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 60 H C 2.272 177.572 175.328 -0.046 0.000 1.099 60 H CA 0.859 56.872 56.048 -0.059 0.000 1.315 60 H CB -0.136 29.596 29.762 -0.050 0.000 1.380 60 H HN 0.337 nan 8.280 nan 0.000 0.513 61 C N 0.856 120.195 119.300 0.066 0.000 2.453 61 C HA -0.147 4.313 4.460 -0.001 0.000 0.277 61 C C 2.674 177.670 174.990 0.011 0.000 1.262 61 C CA 0.573 59.608 59.018 0.028 0.000 1.718 61 C CB -0.816 26.929 27.740 0.008 0.000 2.031 61 C HN 0.476 nan 8.230 nan 0.000 0.480 62 M N 1.503 121.098 119.600 -0.009 0.000 2.073 62 M HA -0.107 4.372 4.480 -0.001 0.000 0.258 62 M C 2.548 178.844 176.300 -0.007 0.000 1.070 62 M CA 2.213 57.503 55.300 -0.016 0.000 1.103 62 M CB -2.036 30.539 32.600 -0.042 0.000 1.321 62 M HN 0.525 nan 8.290 nan 0.000 0.405 63 A N 0.176 122.995 122.820 -0.000 0.000 1.927 63 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 63 A C 2.290 179.874 177.584 -0.001 0.000 1.185 63 A CA 2.031 54.068 52.037 0.000 0.000 0.639 63 A CB -1.017 17.988 19.000 0.008 0.000 0.820 63 A HN 0.459 nan 8.150 nan 0.000 0.451 64 L N 0.172 121.398 121.223 0.005 0.000 2.095 64 L HA 0.027 4.367 4.340 -0.001 0.000 0.204 64 L C 2.154 179.025 176.870 0.002 0.000 1.080 64 L CA 2.052 56.894 54.840 0.002 0.000 0.759 64 L CB -0.394 41.670 42.059 0.007 0.000 0.914 64 L HN 0.588 nan 8.230 nan 0.000 0.439 65 I N -3.496 117.076 120.570 0.003 0.000 3.428 65 I HA 0.333 4.502 4.170 -0.001 0.000 0.286 65 I C 1.330 177.448 176.117 0.002 0.000 1.287 65 I CA 0.643 61.945 61.300 0.003 0.000 1.396 65 I CB -0.641 37.362 38.000 0.006 0.000 1.062 65 I HN 0.373 nan 8.210 nan 0.000 0.471 66 G N 1.563 110.363 108.800 0.000 0.000 2.132 66 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.228 66 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.228 66 G C 0.216 175.116 174.900 0.001 0.000 1.000 66 G CA 0.292 45.392 45.100 0.000 0.000 0.693 66 G HN 0.565 nan 8.290 nan 0.000 0.515 67 S N 0.713 116.413 115.700 -0.001 0.000 2.513 67 S HA 0.627 5.096 4.470 -0.001 0.000 0.276 67 S C -0.096 174.501 174.600 -0.006 0.000 1.254 67 S CA -0.679 57.521 58.200 -0.001 0.000 1.053 67 S CB 1.387 64.585 63.200 -0.002 0.000 0.958 67 S HN 0.174 nan 8.310 nan 0.000 0.491 68 P HA 0.155 nan 4.420 nan 0.000 0.241 68 P C 0.159 177.455 177.300 -0.007 0.000 1.191 68 P CA 0.084 63.184 63.100 -0.001 0.000 0.771 68 P CB -0.211 31.496 31.700 0.012 0.000 0.929 69 A N 1.173 123.989 122.820 -0.008 0.000 2.565 69 A HA 0.070 4.390 4.320 -0.001 0.000 0.237 69 A C 0.267 177.803 177.584 -0.079 0.000 1.053 69 A CA 0.469 52.497 52.037 -0.015 0.000 0.755 69 A CB -0.310 18.687 19.000 -0.005 0.000 0.980 69 A HN 0.115 nan 8.150 nan 0.000 0.506 70 K N 1.300 121.636 120.400 -0.107 0.000 2.182 70 K HA 0.595 4.914 4.320 -0.001 0.000 0.262 70 K C -1.250 175.063 176.600 -0.479 0.000 0.957 70 K CA -0.246 55.841 56.287 -0.334 0.000 0.842 70 K CB 1.644 33.926 32.500 -0.363 0.000 1.099 70 K HN 0.586 nan 8.250 nan 0.000 0.438 71 I N 3.153 123.322 120.570 -0.670 0.000 2.433 71 I HA 0.385 4.555 4.170 -0.001 0.000 0.292 71 I C -0.875 174.691 176.117 -0.917 0.000 1.001 71 I CA -0.429 60.525 61.300 -0.576 0.000 1.119 71 I CB 0.849 38.654 38.000 -0.326 0.000 1.289 71 I HN 0.374 nan 8.210 nan 0.000 0.438 72 F N 2.952 122.601 119.950 -0.503 0.000 2.546 72 F HA 0.808 5.335 4.527 -0.000 0.000 0.320 72 F C 0.657 176.173 175.800 -0.474 0.000 1.076 72 F CA -0.900 56.765 58.000 -0.558 0.000 0.928 72 F CB 2.137 40.594 39.000 -0.904 0.000 1.189 72 F HN 0.432 nan 8.300 nan 0.000 0.465 73 G N 1.242 109.894 108.800 -0.247 0.000 2.544 73 G HA2 0.633 4.593 3.960 -0.001 0.000 0.313 73 G HA3 0.633 4.593 3.960 -0.001 0.000 0.313 73 G C -1.662 173.023 174.900 -0.358 0.000 1.316 73 G CA -0.390 44.531 45.100 -0.298 0.000 0.944 73 G HN 0.490 nan 8.290 nan 0.000 0.489 74 E N 0.489 120.382 120.200 -0.511 0.000 2.317 74 E HA 0.367 4.717 4.350 -0.001 0.000 0.270 74 E C 0.311 176.741 176.600 -0.284 0.000 0.885 74 E CA -0.803 55.324 56.400 -0.456 0.000 0.760 74 E CB 1.717 31.040 29.700 -0.629 0.000 1.227 74 E HN 0.340 nan 8.360 nan 0.000 0.434 75 N N 0.949 119.579 118.700 -0.118 0.000 2.254 75 N HA 0.009 4.748 4.740 -0.001 0.000 0.190 75 N C -0.438 175.115 175.510 0.071 0.000 1.107 75 N CA 0.056 53.103 53.050 -0.006 0.000 0.869 75 N CB 0.272 38.781 38.487 0.037 0.000 0.983 75 N HN 0.256 nan 8.380 nan 0.000 0.487 76 N N 0.440 119.193 118.700 0.088 0.000 2.422 76 N HA 0.074 4.813 4.740 -0.001 0.000 0.266 76 N C -0.016 175.613 175.510 0.199 0.000 1.007 76 N CA -0.254 52.910 53.050 0.190 0.000 0.941 76 N CB 0.520 39.150 38.487 0.238 0.000 1.115 76 N HN -0.035 nan 8.380 nan 0.000 0.492 77 Y N 1.343 121.673 120.300 0.049 0.000 2.529 77 Y HA 0.106 4.656 4.550 -0.001 0.000 0.290 77 Y C 1.564 177.057 175.900 -0.678 0.000 1.177 77 Y CA 0.203 58.157 58.100 -0.244 0.000 1.305 77 Y CB 0.307 38.618 38.460 -0.247 0.000 1.047 77 Y HN 0.626 nan 8.280 nan 0.000 0.522 78 E N -0.674 119.210 120.200 -0.526 0.000 2.204 78 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 78 E C 0.883 177.234 176.600 -0.414 0.000 0.990 78 E CA 1.058 57.035 56.400 -0.704 0.000 0.821 78 E CB -0.217 29.227 29.700 -0.425 0.000 0.750 78 E HN 0.613 nan 8.360 nan 0.000 0.477 79 Y N -0.025 120.220 120.300 -0.093 0.000 2.680 79 Y HA -0.111 4.439 4.550 -0.001 0.000 0.303 79 Y C 1.758 177.655 175.900 -0.006 0.000 1.166 79 Y CA -0.005 58.099 58.100 0.006 0.000 1.344 79 Y CB 0.185 38.732 38.460 0.144 0.000 1.002 79 Y HN 0.072 nan 8.280 nan 0.000 0.537 80 L N 0.170 121.373 121.223 -0.034 0.000 2.376 80 L HA -0.087 4.252 4.340 -0.001 0.000 0.219 80 L C 0.790 177.612 176.870 -0.079 0.000 1.133 80 L CA 1.043 55.789 54.840 -0.157 0.000 0.816 80 L CB -0.825 41.069 42.059 -0.276 0.000 0.933 80 L HN 0.203 nan 8.230 nan 0.000 0.449 81 Q N 0.677 120.431 119.800 -0.077 0.000 2.286 81 Q HA -0.029 4.311 4.340 -0.001 0.000 0.290 81 Q C 0.372 176.336 176.000 -0.060 0.000 1.049 81 Q CA 0.264 56.047 55.803 -0.034 0.000 0.923 81 Q CB 0.132 28.847 28.738 -0.039 0.000 1.183 81 Q HN 0.277 nan 8.270 nan 0.000 0.383 82 N N 0.132 118.822 118.700 -0.018 0.000 2.782 82 N HA -0.148 4.592 4.740 -0.001 0.000 0.251 82 N C -1.105 174.403 175.510 -0.003 0.000 1.101 82 N CA 0.814 53.860 53.050 -0.007 0.000 0.764 82 N CB -1.261 37.217 38.487 -0.015 0.000 1.122 82 N HN 0.393 nan 8.380 nan 0.000 0.561 83 S N 0.858 116.553 115.700 -0.008 0.000 2.533 83 S HA 0.055 4.524 4.470 -0.001 0.000 0.282 83 S C 1.214 175.856 174.600 0.070 0.000 1.304 83 S CA -0.396 57.817 58.200 0.022 0.000 1.063 83 S CB 1.111 64.321 63.200 0.018 0.000 0.881 83 S HN 0.098 nan 8.310 nan 0.000 0.493 84 D N 1.383 121.849 120.400 0.111 0.000 2.162 84 D HA 0.022 4.661 4.640 -0.001 0.000 0.203 84 D C 0.193 176.587 176.300 0.157 0.000 0.967 84 D CA 1.103 55.210 54.000 0.177 0.000 0.840 84 D CB 0.327 41.259 40.800 0.219 0.000 0.972 84 D HN 0.248 nan 8.370 nan 0.000 0.482 85 V N 1.267 121.252 119.914 0.118 0.000 2.760 85 V HA 0.289 4.409 4.120 -0.001 0.000 0.309 85 V C -0.307 175.811 176.094 0.041 0.000 1.077 85 V CA -0.796 61.543 62.300 0.066 0.000 0.910 85 V CB 2.875 34.775 31.823 0.128 0.000 1.008 85 V HN -0.248 nan 8.190 nan 0.000 0.424 86 V N 5.522 125.415 119.914 -0.034 0.000 2.448 86 V HA 0.557 4.677 4.120 -0.001 0.000 0.295 86 V C -0.365 175.667 176.094 -0.103 0.000 1.025 86 V CA -0.443 61.834 62.300 -0.039 0.000 0.859 86 V CB 1.836 33.627 31.823 -0.053 0.000 0.988 86 V HN 0.684 nan 8.190 nan 0.000 0.431 87 I N 5.644 126.189 120.570 -0.041 0.000 2.362 87 I HA 0.481 4.651 4.170 -0.001 0.000 0.289 87 I C -0.581 175.501 176.117 -0.057 0.000 0.994 87 I CA -0.412 60.846 61.300 -0.069 0.000 1.158 87 I CB 1.714 39.707 38.000 -0.012 0.000 1.315 87 I HN 0.448 nan 8.210 nan 0.000 0.451 88 I N 5.898 126.392 120.570 -0.127 0.000 2.306 88 I HA 0.156 4.326 4.170 -0.001 0.000 0.288 88 I C 0.943 177.029 176.117 -0.053 0.000 1.036 88 I CA 0.023 61.269 61.300 -0.091 0.000 1.221 88 I CB 1.052 38.943 38.000 -0.181 0.000 1.385 88 I HN 0.654 nan 8.210 nan 0.000 0.472 89 T N 1.440 115.992 114.554 -0.002 0.000 3.132 89 T HA 0.414 4.764 4.350 -0.001 0.000 0.274 89 T C 0.545 175.258 174.700 0.023 0.000 1.011 89 T CA -0.413 61.690 62.100 0.006 0.000 0.899 89 T CB 0.324 69.199 68.868 0.012 0.000 1.089 89 T HN 0.476 nan 8.240 nan 0.000 0.543 90 A N 0.663 123.507 122.820 0.040 0.000 2.451 90 A HA 0.749 5.068 4.320 -0.001 0.000 0.266 90 A C 0.810 178.418 177.584 0.040 0.000 1.119 90 A CA 0.206 52.276 52.037 0.055 0.000 0.786 90 A CB -0.466 18.585 19.000 0.085 0.000 1.061 90 A HN 1.157 nan 8.150 nan 0.000 0.503 91 G N 0.144 108.963 108.800 0.031 0.000 2.325 91 G HA2 0.449 4.409 3.960 -0.001 0.000 0.297 91 G HA3 0.449 4.409 3.960 -0.001 0.000 0.297 91 G C -1.433 173.476 174.900 0.015 0.000 1.448 91 G CA -0.511 44.603 45.100 0.024 0.000 0.838 91 G HN 0.978 nan 8.290 nan 0.000 0.579 92 V N 2.884 122.806 119.914 0.012 0.000 2.432 92 V HA 0.523 4.642 4.120 -0.001 0.000 0.275 92 V C -1.451 174.648 176.094 0.008 0.000 1.043 92 V CA -0.911 61.393 62.300 0.007 0.000 0.925 92 V CB 1.361 33.186 31.823 0.005 0.000 0.985 92 V HN 0.665 nan 8.190 nan 0.000 0.466 93 P HA 0.346 nan 4.420 nan 0.000 0.278 93 P C -0.481 176.827 177.300 0.013 0.000 1.258 93 P CA -0.794 62.315 63.100 0.014 0.000 0.811 93 P CB 0.985 32.692 31.700 0.013 0.000 1.063 94 R N 0.824 121.335 120.500 0.019 0.000 2.643 94 R HA 0.229 4.569 4.340 -0.001 0.000 0.270 94 R C 0.328 176.639 176.300 0.019 0.000 1.061 94 R CA 0.099 56.209 56.100 0.016 0.000 1.107 94 R CB 0.270 30.581 30.300 0.018 0.000 0.999 94 R HN 0.439 nan 8.270 nan 0.000 0.460 95 K N 1.849 122.258 120.400 0.015 0.000 2.280 95 K HA 0.402 4.722 4.320 -0.001 0.000 0.234 95 K C -2.465 174.145 176.600 0.018 0.000 1.028 95 K CA -1.914 54.383 56.287 0.016 0.000 0.882 95 K CB 0.627 33.134 32.500 0.011 0.000 1.194 95 K HN 0.247 nan 8.250 nan 0.000 0.458 96 P HA -0.001 nan 4.420 nan 0.000 0.267 96 P C -0.638 176.671 177.300 0.014 0.000 1.201 96 P CA 0.468 63.579 63.100 0.018 0.000 0.775 96 P CB 0.258 31.968 31.700 0.016 0.000 0.854 97 N N -0.042 118.668 118.700 0.016 0.000 2.754 97 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 97 N C -0.967 174.551 175.510 0.012 0.000 1.093 97 N CA 0.989 54.046 53.050 0.013 0.000 0.699 97 N CB -1.314 37.177 38.487 0.006 0.000 1.016 97 N HN 0.414 nan 8.380 nan 0.000 0.552 98 M N -0.882 118.727 119.600 0.015 0.000 2.662 98 M HA 0.350 4.830 4.480 -0.001 0.000 0.310 98 M C 0.588 176.894 176.300 0.010 0.000 1.204 98 M CA -0.567 54.738 55.300 0.009 0.000 0.891 98 M CB 2.143 34.747 32.600 0.006 0.000 1.732 98 M HN 0.073 nan 8.290 nan 0.000 0.467 99 T N -0.532 114.021 114.554 -0.000 0.000 2.936 99 T HA 0.417 4.766 4.350 -0.001 0.000 0.282 99 T C 0.942 175.627 174.700 -0.025 0.000 1.003 99 T CA -0.328 61.765 62.100 -0.011 0.000 1.005 99 T CB 1.190 70.050 68.868 -0.013 0.000 1.097 99 T HN 0.690 nan 8.240 nan 0.000 0.532 100 R N 0.567 121.039 120.500 -0.047 0.000 2.115 100 R HA 0.002 4.341 4.340 -0.001 0.000 0.226 100 R C 2.615 178.894 176.300 -0.035 0.000 1.100 100 R CA 1.224 57.297 56.100 -0.044 0.000 0.980 100 R CB -0.218 30.037 30.300 -0.075 0.000 0.875 100 R HN 0.508 nan 8.270 nan 0.000 0.445 101 S N 1.138 116.813 115.700 -0.043 0.000 2.400 101 S HA -0.147 4.322 4.470 -0.001 0.000 0.232 101 S C 1.078 175.657 174.600 -0.035 0.000 1.025 101 S CA 1.272 59.447 58.200 -0.041 0.000 0.993 101 S CB -0.226 62.948 63.200 -0.044 0.000 0.808 101 S HN 0.300 nan 8.310 nan 0.000 0.478 102 D N 1.277 121.661 120.400 -0.027 0.000 2.309 102 D HA -0.020 4.619 4.640 -0.001 0.000 0.212 102 D C 1.313 177.600 176.300 -0.022 0.000 0.968 102 D CA 0.701 54.687 54.000 -0.022 0.000 0.882 102 D CB -0.137 40.654 40.800 -0.015 0.000 0.918 102 D HN 0.390 nan 8.370 nan 0.000 0.503 103 L N 0.046 121.256 121.223 -0.021 0.000 2.592 103 L HA 0.072 4.412 4.340 -0.001 0.000 0.227 103 L C 2.021 178.874 176.870 -0.028 0.000 1.127 103 L CA -0.223 54.606 54.840 -0.018 0.000 0.884 103 L CB 0.051 42.105 42.059 -0.008 0.000 1.065 103 L HN -0.025 nan 8.230 nan 0.000 0.457 104 L N 0.058 121.256 121.223 -0.041 0.000 1.990 104 L HA -0.255 4.085 4.340 -0.001 0.000 0.213 104 L C 2.408 179.231 176.870 -0.079 0.000 1.072 104 L CA 2.292 57.094 54.840 -0.064 0.000 0.755 104 L CB -0.580 41.436 42.059 -0.073 0.000 0.889 104 L HN 0.177 nan 8.230 nan 0.000 0.432 105 T N -1.429 113.086 114.554 -0.066 0.000 2.668 105 T HA -0.204 4.145 4.350 -0.001 0.000 0.262 105 T C 1.872 176.543 174.700 -0.049 0.000 1.045 105 T CA 1.675 63.736 62.100 -0.066 0.000 1.152 105 T CB -0.635 68.204 68.868 -0.049 0.000 0.864 105 T HN 0.271 nan 8.240 nan 0.000 0.419 106 V N 2.369 122.265 119.914 -0.030 0.000 2.287 106 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 106 V C 2.026 178.115 176.094 -0.008 0.000 1.053 106 V CA 1.942 64.233 62.300 -0.015 0.000 1.027 106 V CB -0.575 31.243 31.823 -0.008 0.000 0.646 106 V HN 0.407 nan 8.190 nan 0.000 0.447 107 N N 0.261 118.955 118.700 -0.010 0.000 2.354 107 N HA 0.066 4.806 4.740 -0.001 0.000 0.179 107 N C 1.746 177.268 175.510 0.020 0.000 1.021 107 N CA 1.306 54.361 53.050 0.008 0.000 0.887 107 N CB -0.442 38.050 38.487 0.009 0.000 0.974 107 N HN 0.574 nan 8.380 nan 0.000 0.437 108 A N 1.192 123.992 122.820 -0.034 0.000 1.902 108 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 108 A C 2.192 179.818 177.584 0.070 0.000 1.181 108 A CA 1.525 53.511 52.037 -0.085 0.000 0.623 108 A CB -0.440 18.345 19.000 -0.358 0.000 0.818 108 A HN 0.237 nan 8.150 nan 0.000 0.443 109 K N -0.495 119.924 120.400 0.032 0.000 2.057 109 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 109 K C 1.777 178.421 176.600 0.073 0.000 1.049 109 K CA 1.558 57.883 56.287 0.064 0.000 0.931 109 K CB -0.297 32.216 32.500 0.022 0.000 0.714 109 K HN 0.527 nan 8.250 nan 0.000 0.440 110 I N -0.076 120.529 120.570 0.058 0.000 2.163 110 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 110 I C 2.096 178.258 176.117 0.075 0.000 1.081 110 I CA 0.869 62.200 61.300 0.052 0.000 1.353 110 I CB -0.120 37.907 38.000 0.044 0.000 1.054 110 I HN -0.018 nan 8.210 nan 0.000 0.407 111 V N 0.974 120.961 119.914 0.121 0.000 2.343 111 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 111 V C 2.561 178.745 176.094 0.150 0.000 1.051 111 V CA 2.202 64.605 62.300 0.171 0.000 1.036 111 V CB -1.378 30.580 31.823 0.225 0.000 0.654 111 V HN 0.599 nan 8.190 nan 0.000 0.451 112 G N -0.035 108.884 108.800 0.198 0.000 2.440 112 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 112 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 112 G C 1.880 176.730 174.900 -0.084 0.000 1.154 112 G CA 1.519 46.633 45.100 0.023 0.000 0.767 112 G HN 0.656 nan 8.290 nan 0.000 0.552 113 S N -0.263 115.417 115.700 -0.034 0.000 2.436 113 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 113 S C 2.276 176.798 174.600 -0.129 0.000 1.014 113 S CA 1.141 59.287 58.200 -0.089 0.000 0.950 113 S CB -0.069 63.087 63.200 -0.072 0.000 0.784 113 S HN 0.087 nan 8.310 nan 0.000 0.504 114 V N 2.450 122.320 119.914 -0.073 0.000 2.358 114 V HA -0.064 4.056 4.120 -0.001 0.000 0.246 114 V C 3.181 179.266 176.094 -0.013 0.000 1.047 114 V CA 1.655 63.930 62.300 -0.041 0.000 1.035 114 V CB -1.440 30.428 31.823 0.075 0.000 0.658 114 V HN 0.669 nan 8.190 nan 0.000 0.452 115 A N -0.528 122.232 122.820 -0.100 0.000 1.972 115 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 115 A C 2.163 179.492 177.584 -0.426 0.000 1.169 115 A CA 1.922 53.645 52.037 -0.523 0.000 0.635 115 A CB -0.413 18.070 19.000 -0.861 0.000 0.810 115 A HN 0.632 nan 8.150 nan 0.000 0.446 116 E N -0.130 119.898 120.200 -0.287 0.000 2.047 116 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 116 E C 1.809 178.300 176.600 -0.182 0.000 0.987 116 E CA 1.023 57.282 56.400 -0.235 0.000 0.799 116 E CB -0.152 29.434 29.700 -0.191 0.000 0.752 116 E HN 0.546 nan 8.360 nan 0.000 0.449 117 N N 0.432 119.053 118.700 -0.133 0.000 2.104 117 N HA -0.141 4.599 4.740 -0.001 0.000 0.190 117 N C 1.946 177.494 175.510 0.064 0.000 1.024 117 N CA 0.964 54.010 53.050 -0.007 0.000 0.853 117 N CB -0.268 38.159 38.487 -0.101 0.000 1.008 117 N HN 0.018 nan 8.380 nan 0.000 0.424 118 V N 0.868 120.788 119.914 0.010 0.000 2.307 118 V HA -0.113 4.007 4.120 -0.001 0.000 0.245 118 V C 2.469 178.554 176.094 -0.016 0.000 1.045 118 V CA 1.983 64.316 62.300 0.056 0.000 1.024 118 V CB -1.163 30.776 31.823 0.193 0.000 0.651 118 V HN 0.333 nan 8.190 nan 0.000 0.449 119 G N -0.592 108.130 108.800 -0.129 0.000 2.422 119 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 119 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 119 G C 1.654 176.457 174.900 -0.163 0.000 1.146 119 G CA 1.119 46.121 45.100 -0.163 0.000 0.769 119 G HN 0.485 nan 8.290 nan 0.000 0.547 120 K N -0.903 119.365 120.400 -0.220 0.000 2.007 120 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 120 K C 2.100 178.481 176.600 -0.366 0.000 1.047 120 K CA 0.980 57.049 56.287 -0.363 0.000 0.937 120 K CB -0.175 31.971 32.500 -0.590 0.000 0.718 120 K HN 0.380 nan 8.250 nan 0.000 0.438 121 Y N -0.554 119.709 120.300 -0.062 0.000 2.476 121 Y HA 0.066 4.616 4.550 -0.001 0.000 0.283 121 Y C 0.935 176.804 175.900 -0.051 0.000 1.109 121 Y CA -0.074 57.993 58.100 -0.055 0.000 1.246 121 Y CB 0.492 38.920 38.460 -0.053 0.000 1.068 121 Y HN 0.250 nan 8.280 nan 0.000 0.552 122 C N -1.946 117.406 119.300 0.086 0.000 3.482 122 C HA 0.420 4.880 4.460 -0.001 0.000 0.208 122 C C -2.147 172.862 174.990 0.032 0.000 1.306 122 C CA -1.911 57.136 59.018 0.049 0.000 1.254 122 C CB 0.251 28.017 27.740 0.043 0.000 1.832 122 C HN 0.073 nan 8.230 nan 0.000 0.554 123 P HA 0.018 nan 4.420 nan 0.000 0.242 123 P C 0.529 177.843 177.300 0.023 0.000 1.197 123 P CA 1.167 64.266 63.100 -0.002 0.000 0.765 123 P CB -0.075 31.604 31.700 -0.035 0.000 0.936 124 N N -0.637 118.087 118.700 0.040 0.000 2.205 124 N HA 0.208 4.947 4.740 -0.001 0.000 0.201 124 N C 0.368 175.933 175.510 0.091 0.000 1.128 124 N CA -0.313 52.776 53.050 0.065 0.000 0.867 124 N CB 0.219 38.744 38.487 0.063 0.000 0.996 124 N HN 0.034 nan 8.380 nan 0.000 0.503 125 A N 0.723 123.584 122.820 0.067 0.000 2.445 125 A HA 0.183 4.503 4.320 -0.001 0.000 0.242 125 A C -0.488 177.111 177.584 0.024 0.000 1.075 125 A CA -0.167 51.901 52.037 0.052 0.000 0.777 125 A CB -0.055 18.961 19.000 0.027 0.000 1.013 125 A HN 0.270 nan 8.150 nan 0.000 0.493 126 F N 3.139 122.920 119.950 -0.281 0.000 2.445 126 F HA 0.451 4.977 4.527 -0.001 0.000 0.359 126 F C -0.123 175.498 175.800 -0.298 0.000 1.101 126 F CA -0.217 57.500 58.000 -0.471 0.000 1.177 126 F CB 0.774 38.997 39.000 -1.296 0.000 1.110 126 F HN 0.251 nan 8.300 nan 0.000 0.522 127 V N 8.369 127.825 119.914 -0.763 0.000 2.384 127 V HA 0.374 4.494 4.120 -0.001 0.000 0.287 127 V C -0.020 175.598 176.094 -0.794 0.000 1.020 127 V CA -0.719 61.198 62.300 -0.638 0.000 0.850 127 V CB 1.423 32.935 31.823 -0.518 0.000 0.987 127 V HN 0.549 nan 8.190 nan 0.000 0.436 128 I N 4.577 124.810 120.570 -0.562 0.000 2.362 128 I HA 0.380 4.549 4.170 -0.001 0.000 0.289 128 I C -0.162 175.749 176.117 -0.343 0.000 0.994 128 I CA -0.144 60.910 61.300 -0.409 0.000 1.158 128 I CB 1.508 39.376 38.000 -0.221 0.000 1.315 128 I HN 0.614 nan 8.210 nan 0.000 0.451 129 C N 7.132 126.232 119.300 -0.334 0.000 2.319 129 C HA 0.543 5.003 4.460 -0.001 0.000 0.335 129 C C 1.288 176.175 174.990 -0.172 0.000 1.274 129 C CA -0.262 58.583 59.018 -0.288 0.000 1.806 129 C CB -0.042 27.500 27.740 -0.330 0.000 2.329 129 C HN 0.867 nan 8.230 nan 0.000 0.524 130 I N 2.389 122.886 120.570 -0.123 0.000 3.718 130 I HA 0.045 4.214 4.170 -0.001 0.000 0.297 130 I C 1.164 177.254 176.117 -0.044 0.000 1.220 130 I CA 0.335 61.588 61.300 -0.079 0.000 1.381 130 I CB -0.375 37.595 38.000 -0.051 0.000 1.238 130 I HN 0.609 nan 8.210 nan 0.000 0.448 131 T N 3.079 117.612 114.554 -0.034 0.000 2.819 131 T HA -0.087 4.263 4.350 -0.001 0.000 0.282 131 T C 0.060 174.767 174.700 0.011 0.000 1.013 131 T CA 0.580 62.678 62.100 -0.004 0.000 1.159 131 T CB -0.426 68.444 68.868 0.004 0.000 1.007 131 T HN 0.228 nan 8.240 nan 0.000 0.514 132 N N 3.868 122.586 118.700 0.030 0.000 2.515 132 N HA 0.282 5.022 4.740 -0.001 0.000 0.279 132 N C -2.433 173.087 175.510 0.017 0.000 1.164 132 N CA -1.744 51.331 53.050 0.041 0.000 0.982 132 N CB 0.753 39.272 38.487 0.053 0.000 1.170 132 N HN 0.360 nan 8.380 nan 0.000 0.474 133 P HA -0.055 nan 4.420 nan 0.000 0.276 133 P C 0.731 178.050 177.300 0.032 0.000 1.264 133 P CA -0.091 63.017 63.100 0.013 0.000 0.769 133 P CB 0.745 32.435 31.700 -0.017 0.000 0.840 134 L N 4.367 125.638 121.223 0.080 0.000 1.978 134 L HA -0.204 4.136 4.340 -0.001 0.000 0.218 134 L C 1.356 178.240 176.870 0.022 0.000 1.075 134 L CA 2.337 57.210 54.840 0.055 0.000 0.767 134 L CB -0.974 41.137 42.059 0.086 0.000 0.890 134 L HN 0.362 nan 8.230 nan 0.000 0.434 135 D N -0.407 120.025 120.400 0.053 0.000 2.219 135 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 135 D C 2.018 178.365 176.300 0.078 0.000 0.970 135 D CA 1.232 55.280 54.000 0.080 0.000 0.851 135 D CB 0.309 41.164 40.800 0.093 0.000 0.943 135 D HN 0.498 nan 8.370 nan 0.000 0.488 136 A N 1.021 123.863 122.820 0.037 0.000 1.930 136 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 136 A C 2.196 179.831 177.584 0.085 0.000 1.176 136 A CA 0.689 52.747 52.037 0.035 0.000 0.632 136 A CB -0.161 18.822 19.000 -0.029 0.000 0.819 136 A HN 0.015 nan 8.150 nan 0.000 0.445 137 M N 0.232 119.859 119.600 0.045 0.000 2.175 137 M HA -0.091 4.388 4.480 -0.001 0.000 0.264 137 M C 2.179 178.505 176.300 0.043 0.000 1.063 137 M CA 1.379 56.724 55.300 0.075 0.000 1.119 137 M CB -1.265 31.358 32.600 0.037 0.000 1.377 137 M HN 0.320 nan 8.290 nan 0.000 0.415 138 V N -1.359 118.476 119.914 -0.133 0.000 2.307 138 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 138 V C 2.274 178.028 176.094 -0.567 0.000 1.045 138 V CA 1.637 63.681 62.300 -0.425 0.000 1.024 138 V CB -1.640 29.719 31.823 -0.774 0.000 0.651 138 V HN 0.294 nan 8.190 nan 0.000 0.449 139 Y N 0.279 120.247 120.300 -0.554 0.000 2.069 139 Y HA -0.381 4.169 4.550 -0.001 0.000 0.278 139 Y C 2.606 178.539 175.900 0.055 0.000 1.175 139 Y CA 2.512 60.554 58.100 -0.096 0.000 1.134 139 Y CB -0.492 38.084 38.460 0.194 0.000 0.965 139 Y HN 0.261 nan 8.280 nan 0.000 0.498 140 Y N -0.455 119.953 120.300 0.180 0.000 2.293 140 Y HA -0.256 4.294 4.550 -0.001 0.000 0.291 140 Y C 2.182 178.073 175.900 -0.015 0.000 1.137 140 Y CA 1.480 59.646 58.100 0.109 0.000 1.202 140 Y CB -0.941 37.580 38.460 0.102 0.000 0.990 140 Y HN 0.326 nan 8.280 nan 0.000 0.537 141 F N 0.744 120.616 119.950 -0.130 0.000 2.146 141 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 141 F C 2.434 178.079 175.800 -0.259 0.000 1.096 141 F CA 1.982 59.850 58.000 -0.221 0.000 1.275 141 F CB -0.491 38.396 39.000 -0.188 0.000 1.008 141 F HN -0.118 nan 8.300 nan 0.000 0.480 142 K N 0.505 120.859 120.400 -0.077 0.000 1.991 142 K HA -0.245 4.075 4.320 -0.001 0.000 0.212 142 K C 2.164 178.576 176.600 -0.314 0.000 1.049 142 K CA 1.962 58.161 56.287 -0.147 0.000 0.932 142 K CB -0.441 32.024 32.500 -0.058 0.000 0.717 142 K HN 0.350 nan 8.250 nan 0.000 0.441 143 E N 0.225 120.225 120.200 -0.334 0.000 2.108 143 E HA -0.235 4.115 4.350 -0.001 0.000 0.203 143 E C 1.951 178.332 176.600 -0.365 0.000 1.022 143 E CA 1.551 57.759 56.400 -0.320 0.000 0.823 143 E CB 0.109 29.667 29.700 -0.237 0.000 0.744 143 E HN 0.234 nan 8.360 nan 0.000 0.456 144 K N -0.339 119.748 120.400 -0.521 0.000 2.314 144 K HA -0.003 4.317 4.320 -0.001 0.000 0.198 144 K C 2.258 178.549 176.600 -0.515 0.000 1.045 144 K CA 0.864 56.830 56.287 -0.535 0.000 0.988 144 K CB 0.303 32.384 32.500 -0.697 0.000 0.783 144 K HN 0.082 nan 8.250 nan 0.000 0.484 145 S N -0.819 114.490 115.700 -0.651 0.000 2.439 145 S HA 0.059 4.529 4.470 -0.001 0.000 0.224 145 S C 1.589 175.972 174.600 -0.361 0.000 1.029 145 S CA 0.768 58.594 58.200 -0.623 0.000 0.946 145 S CB 0.188 62.760 63.200 -1.047 0.000 0.797 145 S HN 0.346 nan 8.310 nan 0.000 0.504 146 G N 1.341 109.958 108.800 -0.306 0.000 2.179 146 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.260 146 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.260 146 G C 0.081 174.894 174.900 -0.145 0.000 0.977 146 G CA 0.213 45.192 45.100 -0.201 0.000 0.641 146 G HN 0.594 nan 8.290 nan 0.000 0.533 147 I N 2.272 122.762 120.570 -0.134 0.000 2.618 147 I HA 0.155 4.324 4.170 -0.001 0.000 0.284 147 I C -1.400 174.698 176.117 -0.032 0.000 1.146 147 I CA -1.621 59.656 61.300 -0.038 0.000 1.425 147 I CB 0.603 38.639 38.000 0.059 0.000 1.383 147 I HN -0.074 nan 8.210 nan 0.000 0.562 148 P HA -0.021 nan 4.420 nan 0.000 0.267 148 P C 0.420 177.721 177.300 0.001 0.000 1.200 148 P CA -0.026 63.063 63.100 -0.017 0.000 0.772 148 P CB 0.707 32.419 31.700 0.020 0.000 0.855 149 A N 3.673 126.462 122.820 -0.052 0.000 1.948 149 A HA -0.255 4.065 4.320 -0.001 0.000 0.220 149 A C 1.802 179.444 177.584 0.096 0.000 1.177 149 A CA 2.104 54.118 52.037 -0.039 0.000 0.636 149 A CB -1.318 17.627 19.000 -0.090 0.000 0.815 149 A HN 0.765 nan 8.150 nan 0.000 0.449 150 N N -1.326 117.442 118.700 0.114 0.000 2.512 150 N HA -0.099 4.640 4.740 -0.001 0.000 0.183 150 N C 0.685 176.359 175.510 0.273 0.000 1.073 150 N CA 0.950 54.106 53.050 0.176 0.000 0.911 150 N CB -0.095 38.478 38.487 0.144 0.000 0.964 150 N HN 0.286 nan 8.380 nan 0.000 0.447 151 K N 0.641 121.171 120.400 0.216 0.000 2.373 151 K HA 0.261 4.580 4.320 -0.001 0.000 0.202 151 K C -0.367 176.212 176.600 -0.035 0.000 1.025 151 K CA -0.085 56.353 56.287 0.252 0.000 1.115 151 K CB 1.370 33.983 32.500 0.188 0.000 0.858 151 K HN 0.047 nan 8.250 nan 0.000 0.525 152 V N 1.575 121.484 119.914 -0.008 0.000 2.638 152 V HA 0.424 4.543 4.120 -0.001 0.000 0.306 152 V C -0.024 176.098 176.094 0.046 0.000 1.052 152 V CA -1.160 61.078 62.300 -0.104 0.000 0.885 152 V CB 1.769 33.639 31.823 0.078 0.000 0.999 152 V HN 0.345 nan 8.190 nan 0.000 0.424 153 C N 1.457 120.673 119.300 -0.140 0.000 3.291 153 C HA 1.015 5.475 4.460 -0.001 0.000 0.316 153 C C 0.224 175.164 174.990 -0.082 0.000 1.391 153 C CA -0.422 58.633 59.018 0.062 0.000 1.394 153 C CB 1.353 29.151 27.740 0.097 0.000 1.744 153 C HN 1.203 nan 8.230 nan 0.000 0.461 154 G N 1.128 109.933 108.800 0.008 0.000 2.452 154 G HA2 0.586 4.546 3.960 -0.001 0.000 0.324 154 G HA3 0.586 4.546 3.960 -0.001 0.000 0.324 154 G C -0.646 174.223 174.900 -0.051 0.000 1.214 154 G CA -0.482 44.575 45.100 -0.072 0.000 0.947 154 G HN 0.919 nan 8.290 nan 0.000 0.478 155 M N 2.803 122.346 119.600 -0.095 0.000 2.143 155 M HA 0.305 4.785 4.480 -0.001 0.000 0.348 155 M C 0.674 176.852 176.300 -0.203 0.000 1.375 155 M CA -0.029 55.212 55.300 -0.099 0.000 1.124 155 M CB 0.522 33.071 32.600 -0.085 0.000 1.669 155 M HN 0.696 nan 8.290 nan 0.000 0.469 156 S N 3.147 118.729 115.700 -0.197 0.000 4.471 156 S HA 0.195 4.665 4.470 -0.001 0.000 0.191 156 S C 1.503 176.016 174.600 -0.146 0.000 1.128 156 S CA 0.306 58.286 58.200 -0.367 0.000 1.153 156 S CB -0.600 62.431 63.200 -0.282 0.000 1.583 156 S HN 0.610 nan 8.310 nan 0.000 0.590 157 G N 1.997 110.776 108.800 -0.034 0.000 2.450 157 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.220 157 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.220 157 G C 1.349 176.271 174.900 0.038 0.000 1.130 157 G CA 1.349 46.464 45.100 0.025 0.000 0.760 157 G HN 0.484 nan 8.290 nan 0.000 0.557 158 V N 0.608 120.537 119.914 0.024 0.000 2.358 158 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 158 V C 2.643 178.761 176.094 0.040 0.000 1.047 158 V CA 1.631 63.954 62.300 0.039 0.000 1.035 158 V CB -0.429 31.416 31.823 0.037 0.000 0.658 158 V HN 0.384 nan 8.190 nan 0.000 0.452 159 L N 0.540 121.772 121.223 0.016 0.000 1.994 159 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 159 L C 2.149 179.059 176.870 0.067 0.000 1.071 159 L CA 2.127 56.986 54.840 0.032 0.000 0.745 159 L CB -1.033 41.029 42.059 0.005 0.000 0.892 159 L HN 0.296 nan 8.230 nan 0.000 0.431 160 D N -0.657 119.787 120.400 0.073 0.000 2.123 160 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 160 D C 2.226 178.593 176.300 0.112 0.000 0.992 160 D CA 1.632 55.683 54.000 0.085 0.000 0.833 160 D CB -0.147 40.699 40.800 0.076 0.000 0.954 160 D HN 0.393 nan 8.370 nan 0.000 0.455 161 S N 0.600 116.374 115.700 0.124 0.000 2.368 161 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 161 S C 2.148 176.847 174.600 0.164 0.000 1.030 161 S CA 1.055 59.365 58.200 0.184 0.000 0.999 161 S CB -0.209 63.073 63.200 0.136 0.000 0.844 161 S HN 0.379 nan 8.310 nan 0.000 0.459 162 A N 2.147 125.030 122.820 0.106 0.000 1.908 162 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 162 A C 2.161 179.800 177.584 0.091 0.000 1.181 162 A CA 1.419 53.503 52.037 0.078 0.000 0.627 162 A CB -0.486 18.548 19.000 0.057 0.000 0.818 162 A HN 0.451 nan 8.150 nan 0.000 0.445 163 R N -1.972 118.594 120.500 0.110 0.000 2.081 163 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 163 R C 2.006 178.423 176.300 0.195 0.000 1.131 163 R CA 1.357 57.527 56.100 0.117 0.000 0.960 163 R CB -0.511 29.847 30.300 0.098 0.000 0.856 163 R HN 0.510 nan 8.270 nan 0.000 0.436 164 F N 2.173 122.132 119.950 0.016 0.000 2.095 164 F HA -0.165 4.363 4.527 0.000 0.000 0.298 164 F C 2.082 177.881 175.800 -0.002 0.000 1.104 164 F CA 1.539 59.545 58.000 0.011 0.000 1.232 164 F CB -0.310 38.699 39.000 0.014 0.000 0.987 164 F HN -0.154 nan 8.300 nan 0.000 0.475 165 R N -1.154 119.375 120.500 0.048 0.000 2.092 165 R HA -0.167 4.173 4.340 -0.001 0.000 0.231 165 R C 2.513 178.780 176.300 -0.056 0.000 1.119 165 R CA 1.372 57.413 56.100 -0.097 0.000 0.970 165 R CB -1.276 28.990 30.300 -0.056 0.000 0.864 165 R HN 0.422 nan 8.270 nan 0.000 0.440 166 C N 1.432 120.737 119.300 0.008 0.000 2.413 166 C HA -0.089 4.371 4.460 -0.001 0.000 0.276 166 C C 2.207 177.201 174.990 0.008 0.000 1.236 166 C CA 1.039 60.061 59.018 0.007 0.000 1.735 166 C CB -0.935 26.822 27.740 0.028 0.000 2.031 166 C HN 0.471 nan 8.230 nan 0.000 0.474 167 N N 0.719 119.448 118.700 0.048 0.000 2.142 167 N HA -0.060 4.680 4.740 -0.001 0.000 0.186 167 N C 1.582 177.099 175.510 0.011 0.000 1.023 167 N CA 1.032 54.116 53.050 0.057 0.000 0.852 167 N CB -0.607 37.958 38.487 0.130 0.000 0.998 167 N HN 0.331 nan 8.380 nan 0.000 0.424 168 L N 1.520 122.717 121.223 -0.044 0.000 1.989 168 L HA -0.099 4.241 4.340 -0.001 0.000 0.211 168 L C 2.285 179.074 176.870 -0.135 0.000 1.071 168 L CA 1.394 56.152 54.840 -0.137 0.000 0.749 168 L CB -1.414 40.468 42.059 -0.295 0.000 0.890 168 L HN 0.079 nan 8.230 nan 0.000 0.431 169 S N -0.646 114.983 115.700 -0.120 0.000 2.365 169 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 169 S C 1.968 176.526 174.600 -0.069 0.000 1.039 169 S CA 1.075 59.213 58.200 -0.103 0.000 1.033 169 S CB -0.218 62.939 63.200 -0.073 0.000 0.887 169 S HN 0.369 nan 8.310 nan 0.000 0.447 170 R N 1.274 121.748 120.500 -0.043 0.000 2.115 170 R HA 0.119 4.459 4.340 -0.001 0.000 0.230 170 R C 2.420 178.706 176.300 -0.023 0.000 1.111 170 R CA 1.157 57.243 56.100 -0.024 0.000 0.976 170 R CB -0.920 29.375 30.300 -0.008 0.000 0.870 170 R HN 0.472 nan 8.270 nan 0.000 0.445 171 A N 0.818 123.619 122.820 -0.031 0.000 1.968 171 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 171 A C 2.208 179.772 177.584 -0.034 0.000 1.169 171 A CA 0.789 52.811 52.037 -0.024 0.000 0.638 171 A CB -0.244 18.742 19.000 -0.022 0.000 0.812 171 A HN 0.165 nan 8.150 nan 0.000 0.446 172 L N -1.410 119.771 121.223 -0.070 0.000 2.375 172 L HA 0.186 4.526 4.340 -0.001 0.000 0.215 172 L C 1.610 178.463 176.870 -0.028 0.000 1.108 172 L CA 0.544 55.339 54.840 -0.074 0.000 0.830 172 L CB -0.292 41.640 42.059 -0.212 0.000 0.959 172 L HN 0.543 nan 8.230 nan 0.000 0.457 173 G N 1.473 110.255 108.800 -0.031 0.000 2.246 173 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.273 173 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.273 173 G C 0.046 174.939 174.900 -0.012 0.000 1.055 173 G CA 0.381 45.473 45.100 -0.013 0.000 0.851 173 G HN 0.292 nan 8.290 nan 0.000 0.500 174 V N -4.042 115.850 119.914 -0.035 0.000 3.019 174 V HA 0.798 4.918 4.120 -0.001 0.000 0.317 174 V C 0.794 176.865 176.094 -0.039 0.000 1.094 174 V CA -1.623 60.658 62.300 -0.031 0.000 1.000 174 V CB 1.817 33.608 31.823 -0.052 0.000 1.060 174 V HN 0.346 nan 8.190 nan 0.000 0.443 175 K N 2.263 122.646 120.400 -0.028 0.000 2.472 175 K HA 0.179 4.499 4.320 -0.001 0.000 0.280 175 K C -1.707 174.867 176.600 -0.043 0.000 1.028 175 K CA -0.895 55.375 56.287 -0.028 0.000 1.045 175 K CB 1.155 33.644 32.500 -0.018 0.000 0.902 175 K HN 0.561 nan 8.250 nan 0.000 0.478 176 P HA -0.211 nan 4.420 nan 0.000 0.216 176 P C 1.123 178.396 177.300 -0.044 0.000 1.150 176 P CA 1.412 64.483 63.100 -0.048 0.000 0.843 176 P CB 0.137 31.818 31.700 -0.032 0.000 0.787 177 S N -1.486 114.197 115.700 -0.030 0.000 2.474 177 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 177 S C 1.522 176.106 174.600 -0.026 0.000 0.997 177 S CA 1.218 59.404 58.200 -0.022 0.000 0.949 177 S CB -1.061 62.132 63.200 -0.012 0.000 0.766 177 S HN 0.059 nan 8.310 nan 0.000 0.517 178 D N 1.133 121.512 120.400 -0.036 0.000 2.323 178 D HA 0.141 4.780 4.640 -0.001 0.000 0.209 178 D C 0.177 176.440 176.300 -0.062 0.000 0.973 178 D CA 0.247 54.225 54.000 -0.036 0.000 0.874 178 D CB 0.007 40.790 40.800 -0.028 0.000 0.930 178 D HN 0.297 nan 8.370 nan 0.000 0.521 179 V N 0.998 120.858 119.914 -0.090 0.000 2.488 179 V HA 0.177 4.296 4.120 -0.001 0.000 0.277 179 V C 0.462 176.497 176.094 -0.100 0.000 1.046 179 V CA -0.383 61.837 62.300 -0.134 0.000 0.986 179 V CB 1.411 33.124 31.823 -0.184 0.000 0.989 179 V HN -0.044 nan 8.190 nan 0.000 0.475 180 S N 4.169 119.813 115.700 -0.094 0.000 2.456 180 S HA 0.842 5.312 4.470 -0.001 0.000 0.316 180 S C -0.458 174.093 174.600 -0.083 0.000 1.089 180 S CA 0.078 58.243 58.200 -0.059 0.000 1.101 180 S CB 1.036 64.222 63.200 -0.023 0.000 0.995 180 S HN 1.307 nan 8.310 nan 0.000 0.468 181 A N 4.883 127.669 122.820 -0.057 0.000 2.532 181 A HA 0.648 4.967 4.320 -0.001 0.000 0.296 181 A C -0.760 176.906 177.584 0.137 0.000 1.058 181 A CA -0.834 51.173 52.037 -0.050 0.000 0.729 181 A CB 0.756 19.518 19.000 -0.396 0.000 1.285 181 A HN 1.236 nan 8.150 nan 0.000 0.396 182 I N -0.581 120.122 120.570 0.221 0.000 2.797 182 I HA 0.948 5.118 4.170 -0.001 0.000 0.307 182 I C -1.175 175.087 176.117 0.243 0.000 1.033 182 I CA -1.244 60.185 61.300 0.216 0.000 1.071 182 I CB 2.257 40.335 38.000 0.130 0.000 1.255 182 I HN 0.271 nan 8.210 nan 0.000 0.445 183 V N 4.964 124.962 119.914 0.140 0.000 2.577 183 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 183 V C 0.068 176.191 176.094 0.048 0.000 1.042 183 V CA -0.533 61.791 62.300 0.041 0.000 0.872 183 V CB 1.609 33.414 31.823 -0.029 0.000 0.998 183 V HN 0.737 nan 8.190 nan 0.000 0.423 184 V N 1.791 121.734 119.914 0.049 0.000 3.103 184 V HA 1.153 5.272 4.120 -0.001 0.000 0.318 184 V C 0.375 176.510 176.094 0.069 0.000 1.114 184 V CA 0.130 62.475 62.300 0.076 0.000 1.020 184 V CB 1.259 33.142 31.823 0.099 0.000 1.085 184 V HN 1.851 nan 8.190 nan 0.000 0.446 185 G N 0.499 109.332 108.800 0.055 0.000 2.500 185 G HA2 0.357 4.317 3.960 -0.001 0.000 0.209 185 G HA3 0.357 4.317 3.960 -0.001 0.000 0.209 185 G C 0.166 174.998 174.900 -0.114 0.000 1.283 185 G CA -0.101 44.914 45.100 -0.141 0.000 0.960 185 G HN 2.092 nan 8.290 nan 0.000 0.528 186 G N -1.163 107.542 108.800 -0.157 0.000 2.483 186 G HA2 0.497 4.457 3.960 -0.001 0.000 0.248 186 G HA3 0.497 4.457 3.960 -0.001 0.000 0.248 186 G C 0.036 174.923 174.900 -0.022 0.000 1.248 186 G CA 0.538 45.589 45.100 -0.083 0.000 0.838 186 G HN 1.313 nan 8.290 nan 0.000 0.566 187 H N 0.717 119.741 119.070 -0.076 0.000 3.198 187 H HA 0.491 5.046 4.556 -0.001 0.000 0.255 187 H C 0.706 175.978 175.328 -0.094 0.000 1.729 187 H CA 0.649 56.652 56.048 -0.074 0.000 1.495 187 H CB -0.429 29.307 29.762 -0.044 0.000 1.807 187 H HN 0.704 nan 8.280 nan 0.000 0.554 188 G N 2.078 110.699 108.800 -0.298 0.000 2.561 188 G HA2 0.004 3.964 3.960 -0.001 0.000 0.310 188 G HA3 0.004 3.964 3.960 -0.001 0.000 0.310 188 G C -0.083 174.610 174.900 -0.345 0.000 1.292 188 G CA -0.501 44.407 45.100 -0.320 0.000 0.811 188 G HN 0.284 nan 8.290 nan 0.000 0.482 189 D N -0.065 120.122 120.400 -0.354 0.000 2.228 189 D HA -0.061 4.579 4.640 -0.001 0.000 0.203 189 D C 1.723 177.809 176.300 -0.356 0.000 0.988 189 D CA 1.260 54.961 54.000 -0.498 0.000 0.864 189 D CB 0.260 40.878 40.800 -0.304 0.000 0.928 189 D HN 0.599 nan 8.370 nan 0.000 0.469 190 E N -0.032 120.033 120.200 -0.226 0.000 2.465 190 E HA 0.066 4.416 4.350 -0.001 0.000 0.191 190 E C 0.624 177.133 176.600 -0.151 0.000 1.053 190 E CA -0.331 55.975 56.400 -0.158 0.000 0.869 190 E CB -0.018 29.610 29.700 -0.120 0.000 0.977 190 E HN 0.428 nan 8.360 nan 0.000 0.483 191 M N 0.077 119.569 119.600 -0.181 0.000 2.246 191 M HA 0.096 4.575 4.480 -0.001 0.000 0.327 191 M C -0.394 175.831 176.300 -0.125 0.000 1.090 191 M CA 0.655 55.871 55.300 -0.140 0.000 1.087 191 M CB 0.303 32.818 32.600 -0.142 0.000 1.587 191 M HN -0.204 nan 8.290 nan 0.000 0.444 192 I N 4.074 124.599 120.570 -0.075 0.000 2.428 192 I HA 0.409 4.579 4.170 -0.001 0.000 0.279 192 I C -2.339 173.729 176.117 -0.082 0.000 1.040 192 I CA -1.838 59.430 61.300 -0.053 0.000 1.171 192 I CB 1.068 39.093 38.000 0.043 0.000 1.312 192 I HN 0.501 nan 8.210 nan 0.000 0.470 193 P HA 0.135 nan 4.420 nan 0.000 0.267 193 P C -0.513 176.792 177.300 0.009 0.000 1.209 193 P CA -0.021 62.869 63.100 -0.350 0.000 0.763 193 P CB 0.466 31.474 31.700 -1.153 0.000 0.816 194 L N 3.450 124.793 121.223 0.200 0.000 2.358 194 L HA 0.140 4.480 4.340 -0.001 0.000 0.274 194 L C 1.783 178.812 176.870 0.265 0.000 1.136 194 L CA -0.168 54.789 54.840 0.196 0.000 0.970 194 L CB -0.234 41.912 42.059 0.146 0.000 1.314 194 L HN 0.451 nan 8.230 nan 0.000 0.427 195 T N -3.365 111.347 114.554 0.264 0.000 2.881 195 T HA -0.182 4.168 4.350 -0.001 0.000 0.270 195 T C 1.909 176.693 174.700 0.141 0.000 1.068 195 T CA 1.387 63.631 62.100 0.240 0.000 1.131 195 T CB -0.165 68.840 68.868 0.228 0.000 0.871 195 T HN 0.601 nan 8.240 nan 0.000 0.479 196 S N 2.397 118.170 115.700 0.122 0.000 2.400 196 S HA -0.109 4.361 4.470 -0.001 0.000 0.232 196 S C 2.038 176.683 174.600 0.075 0.000 1.025 196 S CA 1.168 59.423 58.200 0.090 0.000 0.993 196 S CB -0.680 62.566 63.200 0.077 0.000 0.808 196 S HN 0.825 nan 8.310 nan 0.000 0.478 197 S N -0.166 115.580 115.700 0.078 0.000 2.663 197 S HA 0.412 4.882 4.470 -0.001 0.000 0.243 197 S C 0.050 174.674 174.600 0.040 0.000 1.009 197 S CA -0.647 57.588 58.200 0.059 0.000 0.988 197 S CB -0.057 63.180 63.200 0.062 0.000 0.896 197 S HN 0.178 nan 8.310 nan 0.000 0.502 198 V N 3.802 123.731 119.914 0.025 0.000 2.572 198 V HA 0.439 4.558 4.120 -0.001 0.000 0.291 198 V C 0.740 176.812 176.094 -0.037 0.000 1.039 198 V CA 0.512 62.782 62.300 -0.050 0.000 1.055 198 V CB 0.683 32.423 31.823 -0.138 0.000 0.969 198 V HN 0.745 nan 8.190 nan 0.000 0.482 199 T N 3.515 118.036 114.554 -0.054 0.000 2.906 199 T HA 0.752 5.102 4.350 -0.001 0.000 0.295 199 T C -0.993 173.664 174.700 -0.072 0.000 1.061 199 T CA -0.819 61.269 62.100 -0.021 0.000 1.000 199 T CB 1.982 70.860 68.868 0.016 0.000 1.103 199 T HN 0.262 nan 8.240 nan 0.000 0.486 200 I N 1.539 122.087 120.570 -0.037 0.000 2.439 200 I HA 0.500 4.670 4.170 -0.001 0.000 0.285 200 I C 1.286 177.445 176.117 0.069 0.000 1.021 200 I CA -0.292 60.953 61.300 -0.092 0.000 1.091 200 I CB 0.437 38.183 38.000 -0.423 0.000 1.242 200 I HN 1.222 nan 8.210 nan 0.000 0.439 201 G N 4.635 113.455 108.800 0.034 0.000 2.379 201 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.297 201 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.297 201 G C 1.058 175.997 174.900 0.064 0.000 1.004 201 G CA 0.995 46.128 45.100 0.056 0.000 0.921 201 G HN 1.730 nan 8.290 nan 0.000 0.511 202 G N -2.027 106.804 108.800 0.053 0.000 2.157 202 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.248 202 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.248 202 G C 0.246 175.188 174.900 0.069 0.000 0.979 202 G CA 0.421 45.550 45.100 0.048 0.000 0.650 202 G HN 1.338 nan 8.290 nan 0.000 0.529 203 I N 1.023 121.667 120.570 0.123 0.000 2.404 203 I HA 0.429 4.599 4.170 -0.001 0.000 0.293 203 I C 0.460 176.695 176.117 0.197 0.000 0.992 203 I CA -1.381 60.015 61.300 0.160 0.000 1.149 203 I CB 1.458 39.581 38.000 0.206 0.000 1.315 203 I HN -0.145 nan 8.210 nan 0.000 0.446 204 L N 5.495 126.798 121.223 0.133 0.000 2.525 204 L HA -0.072 4.268 4.340 -0.001 0.000 0.278 204 L C 1.095 178.087 176.870 0.203 0.000 1.218 204 L CA 0.446 55.359 54.840 0.122 0.000 0.878 204 L CB -0.015 42.093 42.059 0.082 0.000 1.127 204 L HN 0.608 nan 8.230 nan 0.000 0.492 205 L N 3.242 124.544 121.223 0.133 0.000 2.081 205 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 205 L C 2.451 179.421 176.870 0.167 0.000 1.080 205 L CA 2.097 57.014 54.840 0.128 0.000 0.754 205 L CB -0.600 41.467 42.059 0.012 0.000 0.893 205 L HN 0.932 nan 8.230 nan 0.000 0.433 206 S N -1.529 114.244 115.700 0.122 0.000 2.400 206 S HA -0.210 4.259 4.470 -0.001 0.000 0.232 206 S C 1.690 176.335 174.600 0.075 0.000 1.025 206 S CA 1.250 59.507 58.200 0.095 0.000 0.993 206 S CB -0.839 62.415 63.200 0.089 0.000 0.808 206 S HN 0.544 nan 8.310 nan 0.000 0.478 207 D N 0.895 121.342 120.400 0.077 0.000 2.178 207 D HA 0.027 4.667 4.640 -0.001 0.000 0.202 207 D C 1.409 177.662 176.300 -0.077 0.000 0.974 207 D CA 0.832 54.821 54.000 -0.018 0.000 0.841 207 D CB -0.459 40.293 40.800 -0.079 0.000 0.953 207 D HN 0.488 nan 8.370 nan 0.000 0.478 208 F N 0.472 120.403 119.950 -0.032 0.000 2.206 208 F HA -0.104 4.421 4.527 -0.002 0.000 0.298 208 F C 2.435 178.200 175.800 -0.057 0.000 1.090 208 F CA 0.378 58.354 58.000 -0.040 0.000 1.323 208 F CB -0.476 38.499 39.000 -0.042 0.000 1.028 208 F HN -0.174 nan 8.300 nan 0.000 0.492 209 V N -0.181 119.788 119.914 0.092 0.000 2.261 209 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 209 V C 2.367 178.435 176.094 -0.042 0.000 1.047 209 V CA 1.804 64.077 62.300 -0.045 0.000 1.015 209 V CB -0.548 31.167 31.823 -0.180 0.000 0.642 209 V HN 0.207 nan 8.190 nan 0.000 0.446 210 E N 0.039 120.225 120.200 -0.023 0.000 2.097 210 E HA -0.299 4.051 4.350 -0.001 0.000 0.196 210 E C 2.171 178.750 176.600 -0.036 0.000 1.000 210 E CA 1.580 57.966 56.400 -0.023 0.000 0.804 210 E CB -0.349 29.338 29.700 -0.022 0.000 0.740 210 E HN 0.701 nan 8.360 nan 0.000 0.454 211 Q N -0.511 119.255 119.800 -0.058 0.000 2.482 211 Q HA 0.008 4.347 4.340 -0.001 0.000 0.209 211 Q C 0.563 176.543 176.000 -0.033 0.000 0.961 211 Q CA 0.655 56.417 55.803 -0.068 0.000 0.945 211 Q CB 0.082 28.736 28.738 -0.140 0.000 1.012 211 Q HN 0.396 nan 8.270 nan 0.000 0.515 212 G N 0.995 109.786 108.800 -0.015 0.000 2.160 212 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.251 212 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.251 212 G C 0.660 175.572 174.900 0.020 0.000 1.008 212 G CA 0.528 45.626 45.100 -0.002 0.000 0.724 212 G HN 0.244 nan 8.290 nan 0.000 0.514 213 K N -0.778 119.654 120.400 0.054 0.000 2.296 213 K HA 0.325 4.644 4.320 -0.001 0.000 0.200 213 K C 1.158 177.805 176.600 0.078 0.000 1.048 213 K CA 0.811 57.160 56.287 0.103 0.000 0.966 213 K CB 0.649 33.301 32.500 0.254 0.000 0.754 213 K HN 0.701 nan 8.250 nan 0.000 0.466 214 I N 0.396 120.997 120.570 0.051 0.000 2.842 214 I HA 0.060 4.229 4.170 -0.001 0.000 0.297 214 I C -1.088 175.009 176.117 -0.033 0.000 1.380 214 I CA -0.484 60.824 61.300 0.014 0.000 1.018 214 I CB 2.286 40.291 38.000 0.008 0.000 1.311 214 I HN 0.034 nan 8.210 nan 0.000 0.439 215 T N 1.245 115.780 114.554 -0.033 0.000 2.944 215 T HA 0.418 4.768 4.350 -0.001 0.000 0.284 215 T C 1.038 175.708 174.700 -0.051 0.000 1.010 215 T CA -0.458 61.606 62.100 -0.061 0.000 1.025 215 T CB 1.276 70.146 68.868 0.004 0.000 1.079 215 T HN 0.584 nan 8.240 nan 0.000 0.516 216 H N 0.604 119.702 119.070 0.046 0.000 2.387 216 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 216 H C 2.538 177.894 175.328 0.047 0.000 1.090 216 H CA 1.998 58.075 56.048 0.049 0.000 1.332 216 H CB -0.409 29.379 29.762 0.043 0.000 1.386 216 H HN 0.739 nan 8.280 nan 0.000 0.516 217 S N 0.385 116.180 115.700 0.159 0.000 2.382 217 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 217 S C 2.032 176.680 174.600 0.080 0.000 1.027 217 S CA 1.176 59.437 58.200 0.102 0.000 0.991 217 S CB 0.032 63.277 63.200 0.076 0.000 0.823 217 S HN 0.447 nan 8.310 nan 0.000 0.469 218 Q N 0.094 119.934 119.800 0.067 0.000 2.079 218 Q HA 0.007 4.346 4.340 -0.001 0.000 0.200 218 Q C 2.198 178.243 176.000 0.076 0.000 0.974 218 Q CA 1.765 57.601 55.803 0.056 0.000 0.840 218 Q CB -0.271 28.488 28.738 0.035 0.000 0.898 218 Q HN 0.616 nan 8.270 nan 0.000 0.430 219 I N 1.110 121.735 120.570 0.091 0.000 2.226 219 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 219 I C 1.711 177.914 176.117 0.143 0.000 1.100 219 I CA 0.826 62.202 61.300 0.127 0.000 1.374 219 I CB -0.281 37.806 38.000 0.145 0.000 1.057 219 I HN 0.221 nan 8.210 nan 0.000 0.413 220 N N 0.375 119.149 118.700 0.123 0.000 2.223 220 N HA -0.180 4.560 4.740 -0.001 0.000 0.185 220 N C 1.827 177.389 175.510 0.087 0.000 1.016 220 N CA 0.987 54.097 53.050 0.100 0.000 0.863 220 N CB -0.287 38.250 38.487 0.084 0.000 0.983 220 N HN 0.268 nan 8.380 nan 0.000 0.429 221 E N 1.057 121.306 120.200 0.081 0.000 2.072 221 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 221 E C 2.120 178.773 176.600 0.089 0.000 0.985 221 E CA 0.316 56.759 56.400 0.071 0.000 0.801 221 E CB -0.254 29.480 29.700 0.056 0.000 0.750 221 E HN 0.377 nan 8.360 nan 0.000 0.452 222 I N 0.346 120.984 120.570 0.112 0.000 2.208 222 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 222 I C 2.320 178.527 176.117 0.150 0.000 1.097 222 I CA 0.853 62.245 61.300 0.154 0.000 1.363 222 I CB -0.237 37.884 38.000 0.202 0.000 1.051 222 I HN 0.079 nan 8.210 nan 0.000 0.413 223 I N 0.661 121.299 120.570 0.113 0.000 2.163 223 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 223 I C 2.522 178.646 176.117 0.013 0.000 1.085 223 I CA 1.679 62.969 61.300 -0.016 0.000 1.347 223 I CB -0.373 37.624 38.000 -0.004 0.000 1.044 223 I HN 0.157 nan 8.210 nan 0.000 0.408 224 K N 0.552 121.010 120.400 0.097 0.000 2.026 224 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 224 K C 2.162 178.914 176.600 0.253 0.000 1.048 224 K CA 1.274 57.690 56.287 0.214 0.000 0.929 224 K CB -0.183 32.409 32.500 0.154 0.000 0.713 224 K HN 0.256 nan 8.250 nan 0.000 0.439 225 K N 0.363 120.852 120.400 0.148 0.000 2.063 225 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 225 K C 2.231 178.900 176.600 0.114 0.000 1.048 225 K CA 1.686 58.052 56.287 0.132 0.000 0.928 225 K CB -0.174 32.385 32.500 0.097 0.000 0.713 225 K HN 0.169 nan 8.250 nan 0.000 0.442 226 T N 1.046 115.641 114.554 0.069 0.000 2.674 226 T HA -0.155 4.194 4.350 -0.001 0.000 0.265 226 T C 1.994 176.661 174.700 -0.055 0.000 1.039 226 T CA 1.480 63.584 62.100 0.008 0.000 1.150 226 T CB -0.304 68.504 68.868 -0.099 0.000 0.864 226 T HN 0.328 nan 8.240 nan 0.000 0.427 227 A N 0.793 123.544 122.820 -0.116 0.000 1.940 227 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 227 A C 1.604 178.919 177.584 -0.448 0.000 1.176 227 A CA 1.438 53.288 52.037 -0.312 0.000 0.631 227 A CB -0.804 17.960 19.000 -0.393 0.000 0.814 227 A HN 0.553 nan 8.150 nan 0.000 0.446 228 F N -0.574 119.348 119.950 -0.046 0.000 2.641 228 F HA 0.284 4.811 4.527 -0.001 0.000 0.302 228 F C 2.100 177.888 175.800 -0.021 0.000 1.098 228 F CA 0.032 58.010 58.000 -0.038 0.000 1.318 228 F CB -0.056 38.926 39.000 -0.030 0.000 1.035 228 F HN 0.226 nan 8.300 nan 0.000 0.551 229 G N 0.430 109.286 108.800 0.094 0.000 2.432 229 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 229 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 229 G C 1.965 176.904 174.900 0.065 0.000 1.135 229 G CA 0.925 46.072 45.100 0.079 0.000 0.767 229 G HN 0.486 nan 8.290 nan 0.000 0.550 230 G N 0.800 109.625 108.800 0.040 0.000 2.404 230 G HA2 0.081 4.040 3.960 -0.001 0.000 0.215 230 G HA3 0.081 4.040 3.960 -0.001 0.000 0.215 230 G C 1.774 176.704 174.900 0.050 0.000 1.174 230 G CA 1.288 46.412 45.100 0.040 0.000 0.780 230 G HN 0.536 nan 8.290 nan 0.000 0.537 231 G N 0.384 109.221 108.800 0.062 0.000 2.418 231 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 231 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 231 G C 1.503 176.449 174.900 0.077 0.000 1.158 231 G CA 1.180 46.329 45.100 0.082 0.000 0.771 231 G HN 0.528 nan 8.290 nan 0.000 0.545 232 E N 0.031 120.283 120.200 0.087 0.000 2.070 232 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 232 E C 2.448 179.079 176.600 0.053 0.000 1.004 232 E CA 1.051 57.489 56.400 0.065 0.000 0.805 232 E CB -0.203 29.538 29.700 0.068 0.000 0.744 232 E HN 0.534 nan 8.360 nan 0.000 0.451 233 I N 0.159 120.763 120.570 0.056 0.000 2.252 233 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 233 I C 2.371 178.523 176.117 0.059 0.000 1.102 233 I CA 0.604 61.937 61.300 0.055 0.000 1.385 233 I CB -0.117 37.917 38.000 0.057 0.000 1.064 233 I HN 0.065 nan 8.210 nan 0.000 0.414 234 V N 0.652 120.601 119.914 0.058 0.000 2.287 234 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 234 V C 2.480 178.601 176.094 0.044 0.000 1.053 234 V CA 1.775 64.106 62.300 0.053 0.000 1.027 234 V CB -0.669 31.182 31.823 0.046 0.000 0.646 234 V HN 0.415 nan 8.190 nan 0.000 0.447 235 E N -0.102 120.121 120.200 0.040 0.000 2.153 235 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 235 E C 2.160 178.777 176.600 0.030 0.000 0.988 235 E CA 1.153 57.571 56.400 0.030 0.000 0.811 235 E CB -0.213 29.502 29.700 0.025 0.000 0.746 235 E HN 0.539 nan 8.360 nan 0.000 0.466 236 L N -0.112 121.132 121.223 0.036 0.000 2.102 236 L HA -0.048 4.292 4.340 -0.001 0.000 0.202 236 L C 2.482 179.378 176.870 0.042 0.000 1.076 236 L CA 0.559 55.421 54.840 0.036 0.000 0.761 236 L CB -0.233 41.849 42.059 0.037 0.000 0.921 236 L HN 0.074 nan 8.230 nan 0.000 0.444 237 L N -0.869 120.386 121.223 0.054 0.000 2.179 237 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 237 L C 1.617 178.517 176.870 0.050 0.000 1.096 237 L CA 0.558 55.436 54.840 0.064 0.000 0.779 237 L CB -0.257 41.856 42.059 0.091 0.000 0.922 237 L HN 0.266 nan 8.230 nan 0.000 0.443 238 K N -1.737 118.688 120.400 0.042 0.000 6.581 238 K HA -0.291 4.028 4.320 -0.001 0.000 0.456 238 K C 1.021 177.638 176.600 0.027 0.000 0.402 238 K CA 2.063 58.368 56.287 0.030 0.000 1.893 238 K CB -2.127 30.387 32.500 0.024 0.000 0.843 238 K HN 0.505 nan 8.250 nan 0.000 0.751 239 T N 0.049 114.620 114.554 0.029 0.000 3.629 239 T HA 0.551 4.900 4.350 -0.001 0.000 0.317 239 T C 0.456 175.170 174.700 0.023 0.000 1.690 239 T CA 0.351 62.463 62.100 0.020 0.000 1.276 239 T CB 0.726 69.603 68.868 0.014 0.000 1.205 239 T HN 0.918 nan 8.240 nan 0.000 0.824 240 G N 1.356 110.173 108.800 0.029 0.000 2.381 240 G HA2 0.311 4.271 3.960 -0.001 0.000 0.672 240 G HA3 0.311 4.271 3.960 -0.001 0.000 0.672 240 G C -0.560 174.382 174.900 0.071 0.000 1.324 240 G CA -0.494 44.628 45.100 0.037 0.000 0.975 240 G HN 1.165 nan 8.290 nan 0.000 0.593 241 S N -0.532 115.221 115.700 0.090 0.000 2.798 241 S HA 0.921 5.390 4.470 -0.001 0.000 0.312 241 S C 0.707 175.418 174.600 0.186 0.000 1.122 241 S CA 0.168 58.435 58.200 0.112 0.000 0.949 241 S CB 1.374 64.624 63.200 0.082 0.000 1.235 241 S HN 2.459 nan 8.310 nan 0.000 0.552 242 A N 0.385 123.285 122.820 0.133 0.000 2.565 242 A HA 0.446 4.766 4.320 -0.001 0.000 0.237 242 A C 0.257 177.934 177.584 0.154 0.000 1.053 242 A CA 0.061 52.154 52.037 0.093 0.000 0.755 242 A CB -0.889 18.144 19.000 0.055 0.000 0.980 242 A HN 1.349 nan 8.150 nan 0.000 0.506 243 F N -0.910 118.987 119.950 -0.088 0.000 2.815 243 F HA 0.264 4.791 4.527 -0.000 0.000 0.328 243 F C 1.128 176.819 175.800 -0.181 0.000 0.982 243 F CA -0.268 57.628 58.000 -0.173 0.000 1.154 243 F CB -0.259 38.587 39.000 -0.257 0.000 0.980 243 F HN 0.423 nan 8.300 nan 0.000 0.603 244 Y N 2.090 122.152 120.300 -0.397 0.000 2.109 244 Y HA 0.123 4.673 4.550 0.000 0.000 0.285 244 Y C 2.827 178.678 175.900 -0.082 0.000 1.131 244 Y CA 1.847 59.815 58.100 -0.220 0.000 1.121 244 Y CB -1.126 37.155 38.460 -0.297 0.000 0.987 244 Y HN 0.214 nan 8.280 nan 0.000 0.495 245 A N -0.086 122.780 122.820 0.077 0.000 1.929 245 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 245 A C -0.221 177.392 177.584 0.048 0.000 1.176 245 A CA 1.214 53.286 52.037 0.058 0.000 0.628 245 A CB -1.774 17.254 19.000 0.046 0.000 0.816 245 A HN 0.287 nan 8.150 nan 0.000 0.444 246 P HA -0.147 nan 4.420 nan 0.000 0.215 246 P C 1.774 179.098 177.300 0.039 0.000 1.153 246 P CA 2.005 65.127 63.100 0.037 0.000 0.853 246 P CB -0.086 31.644 31.700 0.049 0.000 0.788 247 A N 0.134 122.988 122.820 0.057 0.000 1.858 247 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 247 A C 2.361 179.983 177.584 0.064 0.000 1.190 247 A CA 2.223 54.298 52.037 0.064 0.000 0.617 247 A CB -1.686 17.365 19.000 0.085 0.000 0.827 247 A HN 0.183 nan 8.150 nan 0.000 0.443 248 A N -0.605 122.258 122.820 0.071 0.000 1.978 248 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 248 A C 2.422 180.038 177.584 0.053 0.000 1.170 248 A CA 2.166 54.242 52.037 0.064 0.000 0.636 248 A CB -0.781 18.256 19.000 0.063 0.000 0.810 248 A HN 0.461 nan 8.150 nan 0.000 0.448 249 S N -0.311 115.416 115.700 0.045 0.000 2.368 249 S HA 0.030 4.499 4.470 -0.001 0.000 0.224 249 S C 2.346 176.968 174.600 0.038 0.000 1.029 249 S CA 1.045 59.267 58.200 0.037 0.000 0.988 249 S CB -0.452 62.760 63.200 0.021 0.000 0.838 249 S HN 0.802 nan 8.310 nan 0.000 0.462 250 A N 1.243 124.083 122.820 0.033 0.000 1.877 250 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 250 A C 2.339 179.960 177.584 0.061 0.000 1.186 250 A CA 1.565 53.623 52.037 0.034 0.000 0.620 250 A CB -1.010 18.002 19.000 0.021 0.000 0.822 250 A HN 0.329 nan 8.150 nan 0.000 0.443 251 V N -0.074 119.879 119.914 0.064 0.000 2.332 251 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 251 V C 3.075 179.217 176.094 0.080 0.000 1.055 251 V CA 1.952 64.297 62.300 0.075 0.000 1.038 251 V CB -1.275 30.589 31.823 0.068 0.000 0.651 251 V HN 0.642 nan 8.190 nan 0.000 0.450 252 A N -0.454 122.408 122.820 0.070 0.000 1.892 252 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 252 A C 2.222 179.860 177.584 0.089 0.000 1.188 252 A CA 2.670 54.749 52.037 0.070 0.000 0.631 252 A CB -0.516 18.520 19.000 0.059 0.000 0.822 252 A HN 0.534 nan 8.150 nan 0.000 0.447 253 M N -0.753 118.910 119.600 0.106 0.000 2.099 253 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 253 M C 2.571 178.996 176.300 0.209 0.000 1.067 253 M CA 1.446 56.840 55.300 0.157 0.000 1.124 253 M CB -0.452 32.244 32.600 0.160 0.000 1.353 253 M HN 0.448 nan 8.290 nan 0.000 0.410 254 A N -0.093 122.842 122.820 0.192 0.000 1.908 254 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 254 A C 2.052 179.752 177.584 0.193 0.000 1.181 254 A CA 2.065 54.234 52.037 0.220 0.000 0.627 254 A CB -0.926 18.172 19.000 0.163 0.000 0.818 254 A HN 0.612 nan 8.150 nan 0.000 0.445 255 Q N -0.628 119.251 119.800 0.132 0.000 2.084 255 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 255 Q C 2.207 178.251 176.000 0.073 0.000 0.978 255 Q CA 1.603 57.463 55.803 0.095 0.000 0.844 255 Q CB -0.385 28.396 28.738 0.072 0.000 0.898 255 Q HN 0.605 nan 8.270 nan 0.000 0.426 256 A N 0.056 122.921 122.820 0.076 0.000 1.917 256 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 256 A C 1.897 179.480 177.584 -0.002 0.000 1.182 256 A CA 1.681 53.743 52.037 0.041 0.000 0.633 256 A CB -1.094 17.940 19.000 0.057 0.000 0.819 256 A HN 0.712 nan 8.150 nan 0.000 0.448 257 Y N 0.127 120.352 120.300 -0.125 0.000 2.184 257 Y HA -0.040 4.510 4.550 -0.001 0.000 0.290 257 Y C 1.962 177.784 175.900 -0.131 0.000 1.129 257 Y CA 1.751 59.697 58.100 -0.258 0.000 1.144 257 Y CB -0.241 37.928 38.460 -0.485 0.000 0.995 257 Y HN 0.190 nan 8.280 nan 0.000 0.513 258 L N 0.097 121.342 121.223 0.037 0.000 2.141 258 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 258 L C 1.658 178.483 176.870 -0.076 0.000 1.094 258 L CA 1.197 56.037 54.840 -0.000 0.000 0.763 258 L CB -0.311 41.816 42.059 0.114 0.000 0.908 258 L HN 0.109 nan 8.230 nan 0.000 0.437 259 K N -0.776 119.586 120.400 -0.063 0.000 2.358 259 K HA 0.064 4.383 4.320 -0.001 0.000 0.200 259 K C -0.040 176.511 176.600 -0.083 0.000 1.030 259 K CA 0.028 56.282 56.287 -0.054 0.000 1.097 259 K CB 0.010 32.501 32.500 -0.016 0.000 0.862 259 K HN 0.018 nan 8.250 nan 0.000 0.534 260 D N 1.862 122.178 120.400 -0.140 0.000 2.735 260 D HA -0.153 4.487 4.640 -0.001 0.000 0.235 260 D C 0.599 176.851 176.300 -0.080 0.000 1.175 260 D CA 0.862 54.775 54.000 -0.145 0.000 0.683 260 D CB -0.974 39.737 40.800 -0.149 0.000 1.008 260 D HN 0.251 nan 8.370 nan 0.000 0.416 261 S N 0.343 116.010 115.700 -0.055 0.000 2.528 261 S HA -0.038 4.432 4.470 -0.001 0.000 0.219 261 S C 0.778 175.368 174.600 -0.016 0.000 0.985 261 S CA 0.378 58.562 58.200 -0.026 0.000 0.914 261 S CB 0.244 63.439 63.200 -0.009 0.000 0.776 261 S HN 0.309 nan 8.310 nan 0.000 0.526 262 K N 1.172 121.559 120.400 -0.021 0.000 3.150 262 K HA -0.114 4.205 4.320 -0.001 0.000 0.267 262 K C -0.147 176.459 176.600 0.011 0.000 1.028 262 K CA 0.770 57.053 56.287 -0.006 0.000 0.753 262 K CB -2.789 29.707 32.500 -0.007 0.000 1.288 262 K HN 0.522 nan 8.250 nan 0.000 0.473 263 S N 0.074 115.784 115.700 0.018 0.000 2.545 263 S HA 0.376 4.845 4.470 -0.001 0.000 0.275 263 S C 0.334 174.959 174.600 0.043 0.000 1.299 263 S CA -0.654 57.564 58.200 0.031 0.000 1.048 263 S CB 0.933 64.156 63.200 0.037 0.000 0.938 263 S HN 0.166 nan 8.310 nan 0.000 0.496 264 V N 7.281 127.222 119.914 0.044 0.000 2.353 264 V HA 0.386 4.506 4.120 -0.001 0.000 0.264 264 V C -0.190 175.941 176.094 0.061 0.000 1.049 264 V CA -0.175 62.157 62.300 0.054 0.000 0.896 264 V CB -0.106 31.747 31.823 0.049 0.000 1.025 264 V HN 0.695 nan 8.190 nan 0.000 0.475 265 L N 4.989 126.256 121.223 0.072 0.000 2.386 265 L HA 0.575 4.915 4.340 -0.001 0.000 0.271 265 L C -0.399 176.519 176.870 0.081 0.000 0.993 265 L CA -0.985 53.900 54.840 0.076 0.000 0.819 265 L CB 2.462 44.571 42.059 0.083 0.000 1.294 265 L HN 0.246 nan 8.230 nan 0.000 0.414 266 V N 1.813 121.771 119.914 0.074 0.000 2.415 266 V HA 0.178 4.298 4.120 -0.001 0.000 0.267 266 V C -0.178 175.955 176.094 0.065 0.000 1.042 266 V CA 0.013 62.355 62.300 0.070 0.000 1.000 266 V CB 0.479 32.341 31.823 0.065 0.000 1.015 266 V HN 0.774 nan 8.190 nan 0.000 0.478 267 C N 3.409 122.757 119.300 0.080 0.000 2.797 267 C HA 0.488 4.947 4.460 -0.001 0.000 0.306 267 C C 0.577 175.634 174.990 0.111 0.000 1.207 267 C CA -0.841 58.230 59.018 0.089 0.000 1.507 267 C CB 1.883 29.696 27.740 0.121 0.000 2.028 267 C HN 0.775 nan 8.230 nan 0.000 0.475 268 S N 1.638 117.413 115.700 0.125 0.000 2.465 268 S HA 0.469 4.938 4.470 -0.001 0.000 0.280 268 S C -0.154 174.674 174.600 0.380 0.000 1.232 268 S CA 0.433 58.763 58.200 0.215 0.000 1.066 268 S CB 0.032 63.349 63.200 0.194 0.000 0.929 268 S HN 0.875 nan 8.310 nan 0.000 0.494 269 T N 4.386 119.112 114.554 0.286 0.000 2.916 269 T HA 0.360 4.709 4.350 -0.001 0.000 0.305 269 T C -1.538 172.952 174.700 -0.350 0.000 1.119 269 T CA -0.527 61.637 62.100 0.106 0.000 1.008 269 T CB 0.725 69.656 68.868 0.105 0.000 1.129 269 T HN 0.580 nan 8.240 nan 0.000 0.480 270 Y N 4.796 124.532 120.300 -0.939 0.000 2.587 270 Y HA 0.485 5.034 4.550 -0.001 0.000 0.344 270 Y C -0.437 175.260 175.900 -0.339 0.000 1.061 270 Y CA -0.292 57.227 58.100 -0.969 0.000 1.370 270 Y CB -0.004 37.938 38.460 -0.863 0.000 1.163 270 Y HN 0.465 nan 8.280 nan 0.000 0.527 271 L N 5.557 126.472 121.223 -0.512 0.000 2.322 271 L HA 0.455 4.795 4.340 -0.001 0.000 0.279 271 L C 0.219 176.816 176.870 -0.455 0.000 1.036 271 L CA -0.654 54.007 54.840 -0.298 0.000 0.807 271 L CB 1.641 43.643 42.059 -0.095 0.000 1.226 271 L HN 0.666 nan 8.230 nan 0.000 0.433 272 T N -1.863 112.548 114.554 -0.238 0.000 3.658 272 T HA 0.537 4.886 4.350 -0.001 0.000 0.245 272 T C 0.553 175.212 174.700 -0.069 0.000 1.292 272 T CA 0.059 62.053 62.100 -0.176 0.000 1.598 272 T CB 0.826 69.635 68.868 -0.098 0.000 0.861 272 T HN 0.980 nan 8.240 nan 0.000 0.663 273 G N 1.355 110.128 108.800 -0.046 0.000 2.481 273 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.200 273 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.200 273 G C -0.067 174.835 174.900 0.003 0.000 1.012 273 G CA -0.697 44.395 45.100 -0.014 0.000 0.676 273 G HN 0.673 nan 8.290 nan 0.000 0.488 274 Q N -0.289 119.521 119.800 0.018 0.000 2.330 274 Q HA 0.524 4.863 4.340 -0.001 0.000 0.279 274 Q C 0.424 176.526 176.000 0.169 0.000 1.024 274 Q CA 0.342 56.164 55.803 0.032 0.000 0.900 274 Q CB -0.082 28.713 28.738 0.095 0.000 1.221 274 Q HN 0.619 nan 8.270 nan 0.000 0.396 275 Y N 0.312 120.587 120.300 -0.040 0.000 4.324 275 Y HA -0.410 4.139 4.550 -0.001 0.000 0.224 275 Y C -0.042 175.875 175.900 0.028 0.000 1.113 275 Y CA 0.733 58.790 58.100 -0.070 0.000 1.887 275 Y CB -2.508 35.883 38.460 -0.115 0.000 1.602 275 Y HN 0.969 nan 8.280 nan 0.000 0.654 276 N N -2.695 116.065 118.700 0.101 0.000 2.714 276 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 276 N C -0.973 174.604 175.510 0.112 0.000 1.117 276 N CA 0.595 53.697 53.050 0.087 0.000 0.719 276 N CB -0.929 37.604 38.487 0.076 0.000 1.081 276 N HN 0.211 nan 8.380 nan 0.000 0.557 277 V N 0.608 120.601 119.914 0.132 0.000 2.398 277 V HA 0.370 4.490 4.120 -0.001 0.000 0.286 277 V C 0.075 176.175 176.094 0.009 0.000 1.026 277 V CA -0.546 61.812 62.300 0.097 0.000 0.868 277 V CB 1.806 33.716 31.823 0.145 0.000 0.982 277 V HN 0.210 nan 8.190 nan 0.000 0.443 278 N N 4.326 123.017 118.700 -0.016 0.000 2.442 278 N HA 0.425 5.164 4.740 -0.001 0.000 0.274 278 N C -0.352 175.111 175.510 -0.078 0.000 1.002 278 N CA -0.583 52.433 53.050 -0.056 0.000 0.910 278 N CB 0.863 39.341 38.487 -0.016 0.000 1.244 278 N HN 0.680 nan 8.380 nan 0.000 0.492 279 N N 1.146 119.708 118.700 -0.230 0.000 2.727 279 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 279 N C -1.539 173.999 175.510 0.046 0.000 1.040 279 N CA 0.664 53.571 53.050 -0.239 0.000 0.712 279 N CB -0.722 37.811 38.487 0.076 0.000 0.912 279 N HN 0.341 nan 8.380 nan 0.000 0.545 280 L N -0.008 121.151 121.223 -0.108 0.000 2.466 280 L HA 0.574 4.913 4.340 -0.001 0.000 0.258 280 L C -0.832 176.116 176.870 0.130 0.000 0.973 280 L CA -0.594 54.362 54.840 0.193 0.000 0.826 280 L CB 1.422 43.526 42.059 0.075 0.000 1.372 280 L HN 0.018 nan 8.230 nan 0.000 0.409 281 F N 3.190 123.311 119.950 0.285 0.000 2.445 281 F HA 0.591 5.118 4.527 -0.001 0.000 0.359 281 F C 0.253 176.104 175.800 0.084 0.000 1.101 281 F CA -0.068 58.053 58.000 0.201 0.000 1.177 281 F CB 1.381 40.522 39.000 0.235 0.000 1.110 281 F HN 0.171 nan 8.300 nan 0.000 0.522 282 V N 2.951 122.962 119.914 0.162 0.000 3.007 282 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 282 V C -0.233 175.906 176.094 0.074 0.000 1.120 282 V CA -0.739 61.600 62.300 0.065 0.000 0.980 282 V CB 2.137 33.936 31.823 -0.040 0.000 1.033 282 V HN 0.765 nan 8.190 nan 0.000 0.429 283 G N 4.380 113.206 108.800 0.045 0.000 2.372 283 G HA2 0.540 4.500 3.960 -0.001 0.000 0.286 283 G HA3 0.540 4.500 3.960 -0.001 0.000 0.286 283 G C -0.517 174.401 174.900 0.030 0.000 1.153 283 G CA 0.492 45.623 45.100 0.051 0.000 0.985 283 G HN 1.492 nan 8.290 nan 0.000 0.429 284 V N 0.245 120.170 119.914 0.018 0.000 3.114 284 V HA 0.776 4.896 4.120 -0.001 0.000 0.308 284 V C -2.698 173.426 176.094 0.050 0.000 1.168 284 V CA -2.944 59.332 62.300 -0.041 0.000 1.015 284 V CB 2.412 34.109 31.823 -0.210 0.000 1.050 284 V HN 0.466 nan 8.190 nan 0.000 0.433 285 P HA 0.295 nan 4.420 nan 0.000 0.267 285 P C -0.380 176.988 177.300 0.113 0.000 1.205 285 P CA 0.327 63.486 63.100 0.098 0.000 0.765 285 P CB 1.124 32.886 31.700 0.103 0.000 0.828 286 V N 1.549 121.525 119.914 0.104 0.000 3.102 286 V HA 0.586 4.706 4.120 -0.001 0.000 0.312 286 V C -0.504 175.644 176.094 0.090 0.000 1.135 286 V CA -1.134 61.229 62.300 0.106 0.000 1.022 286 V CB 2.164 34.061 31.823 0.124 0.000 1.056 286 V HN 0.174 nan 8.190 nan 0.000 0.436 287 V N 3.419 123.381 119.914 0.080 0.000 2.407 287 V HA 0.502 4.622 4.120 -0.001 0.000 0.278 287 V C 0.009 176.141 176.094 0.063 0.000 1.037 287 V CA -0.213 62.123 62.300 0.061 0.000 0.900 287 V CB 1.118 32.967 31.823 0.044 0.000 0.983 287 V HN 0.725 nan 8.190 nan 0.000 0.459 288 I N 4.097 124.699 120.570 0.053 0.000 2.377 288 I HA 0.795 4.965 4.170 -0.001 0.000 0.293 288 I C 0.681 176.784 176.117 -0.023 0.000 0.987 288 I CA -0.014 61.305 61.300 0.033 0.000 1.185 288 I CB 1.854 39.895 38.000 0.068 0.000 1.341 288 I HN 0.770 nan 8.210 nan 0.000 0.455 289 G N 4.064 112.819 108.800 -0.074 0.000 2.749 289 G HA2 0.249 4.209 3.960 -0.001 0.000 0.300 289 G HA3 0.249 4.209 3.960 -0.001 0.000 0.300 289 G C 0.160 174.892 174.900 -0.280 0.000 1.352 289 G CA -0.605 44.412 45.100 -0.138 0.000 0.789 289 G HN 0.658 nan 8.290 nan 0.000 0.509 290 K N -0.716 119.466 120.400 -0.363 0.000 2.442 290 K HA -0.032 4.288 4.320 -0.001 0.000 0.199 290 K C 0.587 176.975 176.600 -0.353 0.000 1.044 290 K CA 1.222 57.157 56.287 -0.586 0.000 0.941 290 K CB 0.058 32.337 32.500 -0.369 0.000 0.759 290 K HN 0.218 nan 8.250 nan 0.000 0.472 291 N N 0.893 119.513 118.700 -0.133 0.000 2.251 291 N HA 0.082 4.822 4.740 -0.001 0.000 0.217 291 N C 0.575 176.151 175.510 0.110 0.000 1.124 291 N CA 0.791 53.852 53.050 0.019 0.000 0.843 291 N CB 1.128 39.621 38.487 0.011 0.000 1.024 291 N HN 0.516 nan 8.380 nan 0.000 0.501 292 G N 1.337 110.199 108.800 0.104 0.000 2.509 292 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.256 292 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.256 292 G C -0.312 174.650 174.900 0.104 0.000 1.152 292 G CA -0.515 44.621 45.100 0.061 0.000 0.951 292 G HN 0.149 nan 8.290 nan 0.000 0.559 293 I N 2.653 123.374 120.570 0.252 0.000 2.363 293 I HA 0.253 4.423 4.170 -0.001 0.000 0.292 293 I C 1.296 177.487 176.117 0.123 0.000 1.075 293 I CA 0.497 61.913 61.300 0.193 0.000 1.333 293 I CB 0.480 38.609 38.000 0.215 0.000 1.415 293 I HN 0.720 nan 8.210 nan 0.000 0.502 294 E N 2.790 123.040 120.200 0.084 0.000 2.415 294 E HA 0.050 4.400 4.350 -0.001 0.000 0.197 294 E C -0.311 176.321 176.600 0.054 0.000 1.007 294 E CA 0.265 56.699 56.400 0.056 0.000 0.890 294 E CB 0.633 30.350 29.700 0.029 0.000 0.891 294 E HN 0.598 nan 8.360 nan 0.000 0.496 295 D N -0.846 119.592 120.400 0.065 0.000 2.706 295 D HA 0.133 4.772 4.640 -0.001 0.000 0.227 295 D C -1.677 174.668 176.300 0.075 0.000 1.233 295 D CA -0.459 53.576 54.000 0.058 0.000 0.768 295 D CB 2.085 42.911 40.800 0.044 0.000 1.490 295 D HN -0.266 nan 8.370 nan 0.000 0.458 296 V N 2.361 122.320 119.914 0.075 0.000 2.370 296 V HA 0.456 4.575 4.120 -0.001 0.000 0.283 296 V C 0.142 176.292 176.094 0.093 0.000 1.023 296 V CA -0.774 61.589 62.300 0.105 0.000 0.857 296 V CB 1.490 33.387 31.823 0.123 0.000 0.985 296 V HN 0.446 nan 8.190 nan 0.000 0.443 297 V N 5.982 125.967 119.914 0.119 0.000 2.498 297 V HA 0.338 4.457 4.120 -0.001 0.000 0.279 297 V C 0.149 176.316 176.094 0.121 0.000 1.048 297 V CA -0.490 61.865 62.300 0.092 0.000 0.967 297 V CB 1.457 33.332 31.823 0.087 0.000 0.988 297 V HN 0.557 nan 8.190 nan 0.000 0.473 298 I N 5.815 126.377 120.570 -0.014 0.000 2.291 298 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 298 I C 0.195 176.283 176.117 -0.050 0.000 1.064 298 I CA -0.164 61.025 61.300 -0.185 0.000 1.269 298 I CB 0.949 38.755 38.000 -0.323 0.000 1.418 298 I HN 0.262 nan 8.210 nan 0.000 0.485 299 V N 6.453 126.425 119.914 0.097 0.000 2.649 299 V HA 0.190 4.309 4.120 -0.001 0.000 0.292 299 V C 0.826 176.929 176.094 0.016 0.000 1.055 299 V CA -0.777 61.575 62.300 0.087 0.000 1.023 299 V CB 1.371 33.278 31.823 0.141 0.000 0.992 299 V HN 0.685 nan 8.190 nan 0.000 0.480 300 N N 4.990 123.689 118.700 -0.001 0.000 2.439 300 N HA 0.243 4.982 4.740 -0.001 0.000 0.243 300 N C -0.775 174.735 175.510 0.000 0.000 1.088 300 N CA -0.186 52.851 53.050 -0.021 0.000 0.940 300 N CB 0.335 38.811 38.487 -0.019 0.000 1.180 300 N HN 0.602 nan 8.380 nan 0.000 0.505 301 L N 2.053 123.271 121.223 -0.009 0.000 2.326 301 L HA 0.250 4.589 4.340 -0.001 0.000 0.278 301 L C 1.364 178.239 176.870 0.008 0.000 1.092 301 L CA -0.797 54.045 54.840 0.003 0.000 0.810 301 L CB 0.981 43.028 42.059 -0.020 0.000 1.153 301 L HN 0.491 nan 8.230 nan 0.000 0.439 302 S N 0.407 116.120 115.700 0.022 0.000 2.580 302 S HA -0.011 4.459 4.470 -0.001 0.000 0.266 302 S C 0.697 175.312 174.600 0.024 0.000 1.354 302 S CA -0.443 57.771 58.200 0.022 0.000 1.008 302 S CB 0.856 64.073 63.200 0.029 0.000 0.898 302 S HN 0.650 nan 8.310 nan 0.000 0.555 303 D N 0.923 121.336 120.400 0.021 0.000 2.133 303 D HA -0.104 4.536 4.640 -0.001 0.000 0.195 303 D C 1.430 177.750 176.300 0.033 0.000 0.997 303 D CA 1.657 55.671 54.000 0.024 0.000 0.840 303 D CB -0.366 40.445 40.800 0.018 0.000 0.947 303 D HN 0.637 nan 8.370 nan 0.000 0.452 304 D N 0.251 120.670 120.400 0.032 0.000 2.117 304 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 304 D C 1.958 178.289 176.300 0.051 0.000 0.982 304 D CA 0.693 54.715 54.000 0.036 0.000 0.828 304 D CB -0.143 40.674 40.800 0.029 0.000 0.967 304 D HN 0.394 nan 8.370 nan 0.000 0.464 305 E N 0.712 120.945 120.200 0.055 0.000 2.072 305 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 305 E C 2.059 178.725 176.600 0.110 0.000 0.985 305 E CA 0.717 57.162 56.400 0.075 0.000 0.801 305 E CB 0.098 29.836 29.700 0.062 0.000 0.750 305 E HN 0.199 nan 8.360 nan 0.000 0.452 306 K N 0.431 120.881 120.400 0.083 0.000 2.074 306 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 306 K C 2.411 179.097 176.600 0.144 0.000 1.048 306 K CA 1.379 57.730 56.287 0.107 0.000 0.926 306 K CB -0.129 32.406 32.500 0.059 0.000 0.713 306 K HN -0.057 nan 8.250 nan 0.000 0.444 307 S N 1.279 117.036 115.700 0.095 0.000 2.359 307 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 307 S C 1.916 176.564 174.600 0.080 0.000 1.035 307 S CA 1.154 59.400 58.200 0.077 0.000 1.018 307 S CB -0.213 63.017 63.200 0.049 0.000 0.876 307 S HN 0.187 nan 8.310 nan 0.000 0.448 308 L N -0.352 120.923 121.223 0.086 0.000 2.056 308 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 308 L C 2.194 179.111 176.870 0.077 0.000 1.078 308 L CA 1.216 56.094 54.840 0.063 0.000 0.749 308 L CB -0.521 41.571 42.059 0.055 0.000 0.901 308 L HN 0.250 nan 8.230 nan 0.000 0.433 309 F N 0.547 120.492 119.950 -0.008 0.000 2.134 309 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 309 F C 2.664 178.459 175.800 -0.008 0.000 1.097 309 F CA 1.793 59.785 58.000 -0.014 0.000 1.264 309 F CB -0.120 38.883 39.000 0.004 0.000 1.001 309 F HN -0.062 nan 8.300 nan 0.000 0.479 310 S N 0.111 115.912 115.700 0.169 0.000 2.356 310 S HA -0.222 4.248 4.470 -0.001 0.000 0.223 310 S C 1.928 176.509 174.600 -0.032 0.000 1.032 310 S CA 1.535 59.778 58.200 0.072 0.000 1.005 310 S CB -0.322 62.937 63.200 0.098 0.000 0.867 310 S HN 0.334 nan 8.310 nan 0.000 0.449 311 K N 0.871 121.257 120.400 -0.024 0.000 2.063 311 K HA -0.085 4.235 4.320 -0.001 0.000 0.208 311 K C 2.543 179.084 176.600 -0.099 0.000 1.048 311 K CA 1.403 57.662 56.287 -0.047 0.000 0.928 311 K CB -0.345 32.139 32.500 -0.027 0.000 0.713 311 K HN 0.225 nan 8.250 nan 0.000 0.442 312 S N 0.355 115.962 115.700 -0.155 0.000 2.368 312 S HA -0.119 4.351 4.470 -0.001 0.000 0.225 312 S C 1.952 176.399 174.600 -0.255 0.000 1.030 312 S CA 1.184 59.252 58.200 -0.220 0.000 0.999 312 S CB -0.133 62.890 63.200 -0.296 0.000 0.844 312 S HN 0.096 nan 8.310 nan 0.000 0.459 313 V N 1.863 121.581 119.914 -0.327 0.000 2.427 313 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 313 V C 2.452 178.464 176.094 -0.137 0.000 1.051 313 V CA 1.904 64.051 62.300 -0.255 0.000 1.048 313 V CB -0.739 30.932 31.823 -0.253 0.000 0.666 313 V HN 0.525 nan 8.190 nan 0.000 0.456 314 E N 0.156 120.293 120.200 -0.105 0.000 2.058 314 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 314 E C 2.443 178.998 176.600 -0.075 0.000 0.997 314 E CA 1.703 58.061 56.400 -0.070 0.000 0.801 314 E CB -0.242 29.428 29.700 -0.050 0.000 0.746 314 E HN 0.511 nan 8.360 nan 0.000 0.450 315 S N 0.619 116.267 115.700 -0.087 0.000 2.383 315 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 315 S C 1.989 176.538 174.600 -0.086 0.000 1.030 315 S CA 0.824 58.975 58.200 -0.082 0.000 1.002 315 S CB -0.138 63.008 63.200 -0.089 0.000 0.829 315 S HN 0.212 nan 8.310 nan 0.000 0.467 316 I N 0.997 121.509 120.570 -0.098 0.000 2.286 316 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 316 I C 2.652 178.710 176.117 -0.098 0.000 1.104 316 I CA 1.008 62.255 61.300 -0.088 0.000 1.397 316 I CB -0.351 37.601 38.000 -0.079 0.000 1.072 316 I HN 0.277 nan 8.210 nan 0.000 0.417 317 Q N 0.898 120.643 119.800 -0.093 0.000 2.096 317 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 317 Q C 1.930 177.874 176.000 -0.093 0.000 0.982 317 Q CA 2.070 57.818 55.803 -0.092 0.000 0.850 317 Q CB -0.152 28.548 28.738 -0.065 0.000 0.901 317 Q HN 0.582 nan 8.270 nan 0.000 0.422 318 N N -0.264 118.390 118.700 -0.078 0.000 2.142 318 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 318 N C 1.744 177.206 175.510 -0.079 0.000 1.023 318 N CA 0.635 53.644 53.050 -0.069 0.000 0.852 318 N CB -0.041 38.413 38.487 -0.056 0.000 0.998 318 N HN 0.144 nan 8.380 nan 0.000 0.424 319 L N 0.794 121.966 121.223 -0.086 0.000 2.042 319 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 319 L C 2.197 178.994 176.870 -0.120 0.000 1.076 319 L CA 0.978 55.764 54.840 -0.092 0.000 0.749 319 L CB -0.297 41.712 42.059 -0.082 0.000 0.893 319 L HN 0.091 nan 8.230 nan 0.000 0.432 320 V N -0.862 118.954 119.914 -0.163 0.000 2.427 320 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 320 V C 2.508 178.498 176.094 -0.174 0.000 1.051 320 V CA 1.407 63.554 62.300 -0.254 0.000 1.048 320 V CB -0.428 31.113 31.823 -0.470 0.000 0.666 320 V HN 0.476 nan 8.190 nan 0.000 0.456 321 Q N -0.302 119.425 119.800 -0.122 0.000 2.050 321 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 321 Q C 2.086 178.048 176.000 -0.064 0.000 0.980 321 Q CA 1.682 57.441 55.803 -0.074 0.000 0.840 321 Q CB -0.541 28.164 28.738 -0.055 0.000 0.898 321 Q HN 0.622 nan 8.270 nan 0.000 0.424 322 D N 0.838 121.195 120.400 -0.072 0.000 2.190 322 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 322 D C 2.080 178.328 176.300 -0.086 0.000 0.992 322 D CA 0.579 54.538 54.000 -0.070 0.000 0.854 322 D CB -0.270 40.487 40.800 -0.071 0.000 0.936 322 D HN 0.181 nan 8.370 nan 0.000 0.462 323 L N 0.516 121.673 121.223 -0.110 0.000 2.013 323 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 323 L C 2.266 179.082 176.870 -0.090 0.000 1.073 323 L CA 1.482 56.233 54.840 -0.148 0.000 0.753 323 L CB -0.217 41.751 42.059 -0.151 0.000 0.890 323 L HN 0.024 nan 8.230 nan 0.000 0.432 324 K N -0.540 119.843 120.400 -0.029 0.000 2.280 324 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 324 K C 1.641 178.243 176.600 0.004 0.000 1.047 324 K CA 1.415 57.714 56.287 0.020 0.000 0.942 324 K CB -0.104 32.418 32.500 0.036 0.000 0.739 324 K HN 0.357 nan 8.250 nan 0.000 0.457 325 S N 0.150 115.838 115.700 -0.021 0.000 2.614 325 S HA 0.202 4.672 4.470 -0.001 0.000 0.230 325 S C 0.572 175.156 174.600 -0.028 0.000 0.952 325 S CA -0.580 57.608 58.200 -0.019 0.000 0.949 325 S CB -0.229 62.959 63.200 -0.021 0.000 0.786 325 S HN 0.036 nan 8.310 nan 0.000 0.478 326 L N 0.000 121.199 121.223 -0.040 0.000 2.949 326 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 326 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502