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 3hg7_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQRTLLLLSQ DNAHYERLLK AAHLPHLRIL RADNQSDAEK LIGEAHILMA DATA SEQUENCE EPARAKPLLA KANKLSWFQS TYAGVDVLLD ARCRRDYQLT NVRGIFGPLM DATA SEQUENCE SEYVFGHLLS LMRQLPLYRE QQKQRLWQSH PYQGLKGRTL LILGTGSIGQ DATA SEQUENCE HIAHTGKHFG MKVLGVSRSG RERAGFDQVY QLPALNKMLA QADVIVSVLP DATA SEQUENCE ATRETHHLFT ASRFEHCKPG AILFNVGRGN AINEGDLLTA LRTGKLGMAV DATA SEQUENCE LDVFEQEPLP ADSPLWGQPN LIITPHNSAY SFPDDVAQIF VRNYIRFIDG DATA SEQUENCE QPLDGKIDFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.686 174.600 0.144 0.000 1.055 4 S CA 0.000 58.266 58.200 0.110 0.000 1.107 4 S CB 0.000 63.256 63.200 0.094 0.000 0.593 5 Q N 0.451 120.325 119.800 0.123 0.000 2.070 5 Q HA -0.282 4.057 4.340 -0.001 0.000 0.177 5 Q C -0.411 175.611 176.000 0.036 0.000 2.921 5 Q CA 1.846 57.703 55.803 0.089 0.000 0.206 5 Q CB -0.731 28.069 28.738 0.104 0.000 0.258 5 Q HN 0.781 nan 8.270 nan 0.000 0.373 6 R N 0.150 120.712 120.500 0.103 0.000 2.720 6 R HA 0.616 4.956 4.340 -0.001 0.000 0.272 6 R C -0.857 175.627 176.300 0.308 0.000 0.991 6 R CA -0.060 56.108 56.100 0.114 0.000 1.010 6 R CB 1.868 32.284 30.300 0.194 0.000 1.141 6 R HN 0.137 nan 8.270 nan 0.000 0.494 7 T N 2.245 117.109 114.554 0.517 0.000 2.812 7 T HA 0.327 4.676 4.350 -0.001 0.000 0.282 7 T C -1.151 173.656 174.700 0.179 0.000 0.990 7 T CA -0.605 61.651 62.100 0.261 0.000 0.960 7 T CB 1.169 70.130 68.868 0.154 0.000 0.948 7 T HN 0.195 nan 8.240 nan 0.000 0.438 8 L N 4.591 125.862 121.223 0.080 0.000 2.295 8 L HA 0.781 5.121 4.340 -0.001 0.000 0.285 8 L C -1.251 175.558 176.870 -0.102 0.000 1.035 8 L CA -0.839 53.991 54.840 -0.017 0.000 0.806 8 L CB 1.065 43.094 42.059 -0.049 0.000 1.214 8 L HN 0.531 nan 8.230 nan 0.000 0.426 9 L N 5.803 126.926 121.223 -0.166 0.000 2.322 9 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 9 L C -1.267 175.453 176.870 -0.249 0.000 1.014 9 L CA -0.224 54.502 54.840 -0.189 0.000 0.815 9 L CB 1.390 43.332 42.059 -0.195 0.000 1.247 9 L HN 0.604 nan 8.230 nan 0.000 0.421 10 L N 6.367 127.462 121.223 -0.215 0.000 2.257 10 L HA 0.412 4.751 4.340 -0.001 0.000 0.290 10 L C -0.555 176.209 176.870 -0.177 0.000 1.044 10 L CA -0.466 54.238 54.840 -0.226 0.000 0.810 10 L CB 1.371 43.330 42.059 -0.167 0.000 1.193 10 L HN 0.544 nan 8.230 nan 0.000 0.425 11 L N 3.546 124.649 121.223 -0.199 0.000 2.678 11 L HA 0.412 4.752 4.340 -0.001 0.000 0.250 11 L C -0.383 176.408 176.870 -0.131 0.000 1.455 11 L CA 0.377 55.121 54.840 -0.161 0.000 0.823 11 L CB 0.952 42.888 42.059 -0.207 0.000 1.107 11 L HN 0.508 nan 8.230 nan 0.000 0.514 12 S N -0.438 115.215 115.700 -0.077 0.000 2.568 12 S HA 0.356 4.826 4.470 -0.001 0.000 0.293 12 S C 0.776 175.394 174.600 0.030 0.000 1.089 12 S CA -0.190 57.995 58.200 -0.025 0.000 0.945 12 S CB 1.606 64.841 63.200 0.059 0.000 1.077 12 S HN 0.638 nan 8.310 nan 0.000 0.485 13 Q N 1.395 121.217 119.800 0.037 0.000 2.364 13 Q HA -0.031 4.308 4.340 -0.001 0.000 0.207 13 Q C -0.221 175.827 176.000 0.080 0.000 0.970 13 Q CA 1.329 57.167 55.803 0.058 0.000 0.888 13 Q CB -0.263 28.522 28.738 0.078 0.000 0.951 13 Q HN 0.548 nan 8.270 nan 0.000 0.469 14 D N 0.433 120.905 120.400 0.120 0.000 2.395 14 D HA 0.063 4.702 4.640 -0.001 0.000 0.226 14 D C 0.473 176.828 176.300 0.092 0.000 1.146 14 D CA -0.121 53.918 54.000 0.066 0.000 0.830 14 D CB 0.107 40.865 40.800 -0.069 0.000 0.958 14 D HN 0.215 nan 8.370 nan 0.000 0.501 15 N N 1.602 120.380 118.700 0.131 0.000 2.069 15 N HA -0.216 4.524 4.740 -0.001 0.000 0.196 15 N C 1.804 177.358 175.510 0.074 0.000 1.024 15 N CA 1.513 54.631 53.050 0.114 0.000 0.869 15 N CB -0.164 38.344 38.487 0.036 0.000 1.035 15 N HN 0.231 nan 8.380 nan 0.000 0.434 16 A N -0.202 122.640 122.820 0.038 0.000 1.902 16 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 16 A C 2.108 179.713 177.584 0.035 0.000 1.181 16 A CA 1.787 53.834 52.037 0.017 0.000 0.623 16 A CB -0.962 18.033 19.000 -0.008 0.000 0.818 16 A HN 0.569 nan 8.150 nan 0.000 0.443 17 H N -2.751 116.254 119.070 -0.109 0.000 2.326 17 H HA -0.167 4.389 4.556 -0.001 0.000 0.301 17 H C 2.006 177.226 175.328 -0.180 0.000 1.081 17 H CA 1.676 57.620 56.048 -0.172 0.000 1.334 17 H CB -0.066 29.535 29.762 -0.269 0.000 1.385 17 H HN 0.546 nan 8.280 nan 0.000 0.504 18 Y N 1.009 121.342 120.300 0.054 0.000 2.165 18 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 18 Y C 2.718 178.568 175.900 -0.083 0.000 1.155 18 Y CA 1.687 59.741 58.100 -0.077 0.000 1.164 18 Y CB -0.554 37.815 38.460 -0.152 0.000 0.978 18 Y HN 0.406 nan 8.280 nan 0.000 0.513 19 E N 0.176 120.426 120.200 0.084 0.000 2.077 19 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 19 E C 2.386 178.985 176.600 -0.002 0.000 0.989 19 E CA 1.128 57.532 56.400 0.007 0.000 0.800 19 E CB -0.062 29.634 29.700 -0.006 0.000 0.746 19 E HN 0.327 nan 8.360 nan 0.000 0.452 20 R N 0.072 120.585 120.500 0.022 0.000 2.080 20 R HA -0.139 4.200 4.340 -0.001 0.000 0.236 20 R C 2.545 178.858 176.300 0.021 0.000 1.137 20 R CA 1.731 57.841 56.100 0.017 0.000 0.943 20 R CB -0.286 30.035 30.300 0.035 0.000 0.846 20 R HN 0.233 nan 8.270 nan 0.000 0.431 21 L N -0.168 121.093 121.223 0.062 0.000 2.017 21 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 21 L C 2.096 178.977 176.870 0.018 0.000 1.073 21 L CA 0.733 55.608 54.840 0.057 0.000 0.745 21 L CB -0.352 41.750 42.059 0.072 0.000 0.894 21 L HN 0.214 nan 8.230 nan 0.000 0.432 22 L N -0.256 120.965 121.223 -0.004 0.000 2.141 22 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 22 L C 2.395 179.204 176.870 -0.102 0.000 1.094 22 L CA 1.630 56.440 54.840 -0.050 0.000 0.763 22 L CB -0.790 41.198 42.059 -0.118 0.000 0.908 22 L HN 0.154 nan 8.230 nan 0.000 0.437 23 K N -1.047 119.281 120.400 -0.120 0.000 2.211 23 K HA -0.029 4.290 4.320 -0.001 0.000 0.203 23 K C 2.039 178.414 176.600 -0.375 0.000 1.050 23 K CA 0.998 57.159 56.287 -0.211 0.000 0.945 23 K CB -0.069 32.347 32.500 -0.140 0.000 0.732 23 K HN 0.291 nan 8.250 nan 0.000 0.451 24 A N 1.045 123.743 122.820 -0.203 0.000 1.968 24 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 24 A C 2.203 179.733 177.584 -0.089 0.000 1.169 24 A CA 1.390 53.341 52.037 -0.144 0.000 0.638 24 A CB -0.327 18.665 19.000 -0.013 0.000 0.812 24 A HN 0.287 nan 8.150 nan 0.000 0.446 25 A N -1.278 121.501 122.820 -0.068 0.000 2.119 25 A HA 0.102 4.422 4.320 -0.001 0.000 0.217 25 A C 0.700 178.333 177.584 0.082 0.000 1.153 25 A CA 0.724 52.781 52.037 0.034 0.000 0.692 25 A CB -0.774 18.257 19.000 0.052 0.000 0.799 25 A HN 0.706 nan 8.150 nan 0.000 0.458 26 H N -1.595 117.488 119.070 0.021 0.000 2.542 26 H HA -0.123 4.432 4.556 -0.001 0.000 0.313 26 H C -0.896 174.439 175.328 0.011 0.000 0.960 26 H CA 0.473 56.527 56.048 0.009 0.000 1.032 26 H CB -1.479 28.289 29.762 0.010 0.000 1.620 26 H HN 0.450 nan 8.280 nan 0.000 0.346 27 L N 4.343 125.601 121.223 0.057 0.000 2.257 27 L HA 0.400 4.740 4.340 -0.001 0.000 0.290 27 L C -1.633 175.258 176.870 0.036 0.000 1.044 27 L CA -1.956 52.914 54.840 0.049 0.000 0.810 27 L CB 0.867 42.855 42.059 -0.118 0.000 1.193 27 L HN 0.237 nan 8.230 nan 0.000 0.425 28 P HA 0.104 nan 4.420 nan 0.000 0.274 28 P C -0.453 176.715 177.300 -0.220 0.000 1.231 28 P CA -0.072 62.859 63.100 -0.282 0.000 0.790 28 P CB 0.496 31.863 31.700 -0.554 0.000 0.951 29 H N -1.966 117.182 119.070 0.131 0.000 2.862 29 H HA -0.176 4.379 4.556 -0.001 0.000 0.290 29 H C -0.407 175.019 175.328 0.165 0.000 1.211 29 H CA 0.209 56.334 56.048 0.129 0.000 1.140 29 H CB -2.180 27.654 29.762 0.119 0.000 1.341 29 H HN 0.274 nan 8.280 nan 0.000 0.392 30 L N 0.626 121.960 121.223 0.184 0.000 2.406 30 L HA 0.390 4.730 4.340 -0.001 0.000 0.270 30 L C 0.258 177.185 176.870 0.095 0.000 0.982 30 L CA -0.581 54.361 54.840 0.169 0.000 0.843 30 L CB 1.474 43.602 42.059 0.115 0.000 1.225 30 L HN 0.237 nan 8.230 nan 0.000 0.412 31 R N 5.224 125.787 120.500 0.106 0.000 2.298 31 R HA 0.541 4.880 4.340 -0.001 0.000 0.310 31 R C -1.054 175.265 176.300 0.031 0.000 1.068 31 R CA -0.304 55.833 56.100 0.063 0.000 0.957 31 R CB 0.503 30.846 30.300 0.072 0.000 1.003 31 R HN 0.727 nan 8.270 nan 0.000 0.454 32 I N 6.790 127.356 120.570 -0.008 0.000 2.330 32 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 32 I C -0.312 175.776 176.117 -0.050 0.000 1.001 32 I CA -0.471 60.800 61.300 -0.048 0.000 1.193 32 I CB 1.232 39.186 38.000 -0.076 0.000 1.345 32 I HN 0.445 nan 8.210 nan 0.000 0.461 33 L N 6.352 127.537 121.223 -0.064 0.000 2.322 33 L HA 0.679 5.019 4.340 -0.001 0.000 0.269 33 L C -0.228 176.593 176.870 -0.082 0.000 1.012 33 L CA -0.894 53.909 54.840 -0.061 0.000 0.815 33 L CB 2.223 44.247 42.059 -0.059 0.000 1.295 33 L HN 0.567 nan 8.230 nan 0.000 0.438 34 R N 1.282 121.741 120.500 -0.069 0.000 2.621 34 R HA 0.800 5.139 4.340 -0.001 0.000 0.284 34 R C -1.786 174.474 176.300 -0.066 0.000 0.998 34 R CA -0.462 55.595 56.100 -0.071 0.000 0.895 34 R CB 2.137 32.406 30.300 -0.052 0.000 1.195 34 R HN 0.735 nan 8.270 nan 0.000 0.450 35 A N 3.196 125.972 122.820 -0.074 0.000 2.357 35 A HA 0.318 4.637 4.320 -0.001 0.000 0.295 35 A C -0.863 176.688 177.584 -0.055 0.000 1.121 35 A CA -0.704 51.295 52.037 -0.064 0.000 0.742 35 A CB 1.479 20.433 19.000 -0.077 0.000 1.181 35 A HN 0.856 nan 8.150 nan 0.000 0.454 36 D N 0.927 121.304 120.400 -0.039 0.000 2.349 36 D HA 0.055 4.695 4.640 -0.001 0.000 0.215 36 D C 0.395 176.679 176.300 -0.026 0.000 1.016 36 D CA 1.068 55.052 54.000 -0.028 0.000 0.870 36 D CB 0.284 41.073 40.800 -0.019 0.000 0.917 36 D HN 0.737 nan 8.370 nan 0.000 0.524 37 N N -1.411 117.270 118.700 -0.032 0.000 2.774 37 N HA 0.050 4.790 4.740 -0.001 0.000 0.264 37 N C 0.409 175.896 175.510 -0.038 0.000 1.415 37 N CA -0.688 52.345 53.050 -0.029 0.000 0.815 37 N CB 0.990 39.464 38.487 -0.022 0.000 1.514 37 N HN -0.239 nan 8.380 nan 0.000 0.523 38 Q N -0.271 119.508 119.800 -0.034 0.000 2.123 38 Q HA -0.100 4.239 4.340 -0.001 0.000 0.199 38 Q C 1.309 177.285 176.000 -0.040 0.000 0.966 38 Q CA 1.681 57.460 55.803 -0.040 0.000 0.845 38 Q CB -0.106 28.613 28.738 -0.032 0.000 0.907 38 Q HN 0.678 nan 8.270 nan 0.000 0.439 39 S N 0.498 116.179 115.700 -0.032 0.000 2.359 39 S HA -0.184 4.286 4.470 -0.001 0.000 0.224 39 S C 1.336 175.915 174.600 -0.035 0.000 1.035 39 S CA 1.787 59.969 58.200 -0.030 0.000 1.018 39 S CB -0.342 62.844 63.200 -0.023 0.000 0.876 39 S HN 0.472 nan 8.310 nan 0.000 0.448 40 D N 1.148 121.526 120.400 -0.037 0.000 2.144 40 D HA 0.050 4.689 4.640 -0.001 0.000 0.200 40 D C 2.157 178.425 176.300 -0.053 0.000 0.978 40 D CA 1.192 55.168 54.000 -0.041 0.000 0.833 40 D CB -0.602 40.175 40.800 -0.039 0.000 0.961 40 D HN 0.492 nan 8.370 nan 0.000 0.470 41 A N 1.247 124.030 122.820 -0.062 0.000 1.969 41 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 41 A C 1.975 179.512 177.584 -0.079 0.000 1.169 41 A CA 1.086 53.074 52.037 -0.081 0.000 0.635 41 A CB -0.284 18.659 19.000 -0.095 0.000 0.810 41 A HN 0.063 nan 8.150 nan 0.000 0.445 42 E N 0.602 120.765 120.200 -0.063 0.000 2.097 42 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 42 E C 1.727 178.294 176.600 -0.055 0.000 1.000 42 E CA 1.587 57.953 56.400 -0.056 0.000 0.804 42 E CB -0.323 29.352 29.700 -0.042 0.000 0.740 42 E HN 0.701 nan 8.360 nan 0.000 0.454 43 K N 0.038 120.408 120.400 -0.051 0.000 2.366 43 K HA 0.055 4.374 4.320 -0.001 0.000 0.198 43 K C 2.079 178.647 176.600 -0.054 0.000 1.044 43 K CA 0.490 56.749 56.287 -0.046 0.000 0.973 43 K CB 0.235 32.712 32.500 -0.037 0.000 0.767 43 K HN 0.108 nan 8.250 nan 0.000 0.475 44 L N -0.244 120.938 121.223 -0.068 0.000 2.642 44 L HA 0.169 4.508 4.340 -0.001 0.000 0.233 44 L C 2.044 178.852 176.870 -0.102 0.000 1.077 44 L CA -0.028 54.765 54.840 -0.078 0.000 0.879 44 L CB 0.073 42.085 42.059 -0.078 0.000 1.151 44 L HN 0.037 nan 8.230 nan 0.000 0.495 45 I N 0.591 121.092 120.570 -0.114 0.000 2.394 45 I HA -0.120 4.050 4.170 -0.001 0.000 0.251 45 I C 2.213 178.243 176.117 -0.145 0.000 1.136 45 I CA 1.302 62.513 61.300 -0.148 0.000 1.425 45 I CB -0.007 37.895 38.000 -0.162 0.000 1.079 45 I HN 0.191 nan 8.210 nan 0.000 0.425 46 G N -0.154 108.578 108.800 -0.113 0.000 2.470 46 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 46 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 46 G C 1.406 176.229 174.900 -0.129 0.000 1.121 46 G CA 0.608 45.645 45.100 -0.104 0.000 0.766 46 G HN 0.511 nan 8.290 nan 0.000 0.553 47 E N 0.013 120.131 120.200 -0.137 0.000 2.478 47 E HA 0.295 4.645 4.350 -0.001 0.000 0.194 47 E C 1.112 177.544 176.600 -0.281 0.000 1.045 47 E CA -0.185 56.114 56.400 -0.169 0.000 0.868 47 E CB 0.374 30.016 29.700 -0.097 0.000 0.885 47 E HN 0.344 nan 8.360 nan 0.000 0.505 48 A N 0.505 123.172 122.820 -0.254 0.000 2.309 48 A HA 0.219 4.538 4.320 -0.001 0.000 0.290 48 A C -0.244 177.173 177.584 -0.278 0.000 1.206 48 A CA -0.361 51.537 52.037 -0.232 0.000 0.850 48 A CB 0.017 18.901 19.000 -0.192 0.000 1.118 48 A HN 0.191 nan 8.150 nan 0.000 0.523 49 H N 2.176 121.272 119.070 0.044 0.000 2.436 49 H HA 0.209 4.764 4.556 -0.001 0.000 0.294 49 H C 0.062 175.438 175.328 0.080 0.000 1.048 49 H CA 1.238 57.352 56.048 0.110 0.000 1.353 49 H CB 0.044 29.928 29.762 0.203 0.000 1.414 49 H HN 0.574 nan 8.280 nan 0.000 0.536 50 I N 0.806 121.442 120.570 0.110 0.000 2.608 50 I HA 0.256 4.425 4.170 -0.001 0.000 0.295 50 I C -1.350 174.648 176.117 -0.198 0.000 1.049 50 I CA -1.158 60.111 61.300 -0.052 0.000 1.063 50 I CB 2.927 40.957 38.000 0.051 0.000 1.248 50 I HN -0.038 nan 8.210 nan 0.000 0.424 51 L N 6.341 127.356 121.223 -0.347 0.000 2.386 51 L HA 0.662 5.001 4.340 -0.001 0.000 0.271 51 L C -1.083 175.542 176.870 -0.408 0.000 0.993 51 L CA -0.403 54.167 54.840 -0.449 0.000 0.819 51 L CB 1.885 43.513 42.059 -0.717 0.000 1.294 51 L HN 0.682 nan 8.230 nan 0.000 0.414 52 M N 5.047 124.400 119.600 -0.411 0.000 2.190 52 M HA 0.874 5.353 4.480 -0.001 0.000 0.312 52 M C -1.314 174.802 176.300 -0.307 0.000 0.990 52 M CA -0.029 55.060 55.300 -0.352 0.000 0.927 52 M CB 1.480 33.709 32.600 -0.617 0.000 1.571 52 M HN 0.831 nan 8.290 nan 0.000 0.427 53 A N 3.473 126.239 122.820 -0.091 0.000 2.601 53 A HA 0.680 5.000 4.320 -0.001 0.000 0.291 53 A C -1.615 175.948 177.584 -0.035 0.000 1.075 53 A CA -0.848 51.129 52.037 -0.101 0.000 0.671 53 A CB 1.263 20.135 19.000 -0.213 0.000 1.277 53 A HN 0.681 nan 8.150 nan 0.000 0.417 54 E N 1.188 121.278 120.200 -0.183 0.000 2.338 54 E HA 0.391 4.740 4.350 -0.001 0.000 0.272 54 E C -1.870 174.702 176.600 -0.046 0.000 1.029 54 E CA -1.425 54.760 56.400 -0.358 0.000 0.872 54 E CB 0.821 30.212 29.700 -0.515 0.000 1.015 54 E HN 0.329 nan 8.360 nan 0.000 0.417 55 P HA -0.298 nan 4.420 nan 0.000 0.216 55 P C 0.766 178.143 177.300 0.128 0.000 1.157 55 P CA 1.989 65.181 63.100 0.153 0.000 0.880 55 P CB 0.181 31.942 31.700 0.101 0.000 0.791 56 A N -0.560 122.311 122.820 0.085 0.000 2.019 56 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 56 A C 2.198 179.805 177.584 0.038 0.000 1.164 56 A CA 1.477 53.558 52.037 0.074 0.000 0.644 56 A CB -0.941 18.110 19.000 0.086 0.000 0.805 56 A HN 0.122 nan 8.150 nan 0.000 0.449 57 R N -0.710 119.794 120.500 0.007 0.000 2.073 57 R HA 0.036 4.375 4.340 -0.001 0.000 0.229 57 R C 2.443 178.714 176.300 -0.050 0.000 1.120 57 R CA 1.106 57.188 56.100 -0.029 0.000 0.967 57 R CB -0.357 29.905 30.300 -0.063 0.000 0.862 57 R HN 0.483 nan 8.270 nan 0.000 0.436 58 A N 1.464 124.260 122.820 -0.041 0.000 1.929 58 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 58 A C 2.025 179.583 177.584 -0.042 0.000 1.176 58 A CA 1.063 53.029 52.037 -0.119 0.000 0.628 58 A CB -0.281 18.583 19.000 -0.227 0.000 0.816 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 K N 0.093 120.520 120.400 0.044 0.000 2.059 59 K HA -0.160 4.159 4.320 -0.001 0.000 0.212 59 K C -0.892 175.720 176.600 0.020 0.000 1.050 59 K CA 1.919 58.242 56.287 0.060 0.000 0.927 59 K CB -0.776 31.775 32.500 0.084 0.000 0.714 59 K HN 0.415 nan 8.250 nan 0.000 0.447 60 P HA -0.089 nan 4.420 nan 0.000 0.233 60 P C 0.883 178.165 177.300 -0.030 0.000 1.167 60 P CA 1.052 64.147 63.100 -0.009 0.000 0.770 60 P CB 0.125 31.820 31.700 -0.009 0.000 0.837 61 L N -1.627 119.563 121.223 -0.054 0.000 2.590 61 L HA 0.164 4.503 4.340 -0.001 0.000 0.227 61 L C 2.439 179.253 176.870 -0.093 0.000 1.099 61 L CA -0.002 54.789 54.840 -0.081 0.000 0.872 61 L CB -0.368 41.623 42.059 -0.114 0.000 1.088 61 L HN -0.153 nan 8.230 nan 0.000 0.479 62 L N 0.181 121.357 121.223 -0.079 0.000 2.083 62 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 62 L C 2.754 179.587 176.870 -0.061 0.000 1.083 62 L CA 1.252 56.038 54.840 -0.091 0.000 0.752 62 L CB -0.419 41.622 42.059 -0.031 0.000 0.899 62 L HN 0.323 nan 8.230 nan 0.000 0.433 63 A N -0.301 122.499 122.820 -0.033 0.000 2.070 63 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 63 A C 2.149 179.713 177.584 -0.033 0.000 1.159 63 A CA 1.409 53.433 52.037 -0.021 0.000 0.656 63 A CB -0.272 18.721 19.000 -0.012 0.000 0.800 63 A HN 0.362 nan 8.150 nan 0.000 0.453 64 K N -0.397 119.972 120.400 -0.052 0.000 2.426 64 K HA 0.213 4.532 4.320 -0.001 0.000 0.193 64 K C 0.799 177.354 176.600 -0.076 0.000 1.028 64 K CA 0.477 56.730 56.287 -0.057 0.000 1.047 64 K CB 0.068 32.530 32.500 -0.063 0.000 0.821 64 K HN 0.350 nan 8.250 nan 0.000 0.513 65 A N 2.196 124.958 122.820 -0.097 0.000 3.077 65 A HA 0.072 4.391 4.320 -0.001 0.000 0.255 65 A C 0.277 177.812 177.584 -0.081 0.000 1.728 65 A CA -0.218 51.742 52.037 -0.128 0.000 1.383 65 A CB -0.450 18.424 19.000 -0.210 0.000 1.097 65 A HN 0.190 nan 8.150 nan 0.000 0.634 66 N N 0.363 119.030 118.700 -0.056 0.000 2.461 66 N HA -0.012 4.728 4.740 -0.001 0.000 0.188 66 N C 0.806 176.314 175.510 -0.003 0.000 1.134 66 N CA 0.624 53.663 53.050 -0.017 0.000 0.878 66 N CB 0.334 38.815 38.487 -0.011 0.000 0.972 66 N HN 0.607 nan 8.380 nan 0.000 0.456 67 K N 0.199 120.574 120.400 -0.041 0.000 2.374 67 K HA 0.151 4.471 4.320 -0.001 0.000 0.202 67 K C -0.049 176.570 176.600 0.031 0.000 1.040 67 K CA -0.387 55.886 56.287 -0.022 0.000 1.085 67 K CB 0.638 33.026 32.500 -0.187 0.000 0.873 67 K HN -0.045 nan 8.250 nan 0.000 0.539 68 L N 0.820 122.047 121.223 0.008 0.000 2.410 68 L HA 0.037 4.376 4.340 -0.001 0.000 0.273 68 L C 0.597 177.586 176.870 0.198 0.000 1.144 68 L CA 0.862 55.719 54.840 0.028 0.000 0.863 68 L CB 1.279 43.257 42.059 -0.136 0.000 1.140 68 L HN -0.076 nan 8.230 nan 0.000 0.463 69 S N 3.626 119.502 115.700 0.294 0.000 2.545 69 S HA 0.161 4.630 4.470 -0.001 0.000 0.232 69 S C -0.834 174.076 174.600 0.516 0.000 1.070 69 S CA 0.028 58.492 58.200 0.439 0.000 0.923 69 S CB 0.151 63.703 63.200 0.586 0.000 0.806 69 S HN 0.687 nan 8.310 nan 0.000 0.506 70 W N 1.704 123.070 121.300 0.109 0.000 3.211 70 W HA 0.610 5.269 4.660 -0.001 0.000 0.335 70 W C -2.534 174.061 176.519 0.126 0.000 1.113 70 W CA -1.775 55.589 57.345 0.031 0.000 1.235 70 W CB 0.936 30.103 29.460 -0.489 0.000 1.365 70 W HN -0.042 nan 8.180 nan 0.000 0.476 71 F N 6.912 126.789 119.950 -0.122 0.000 2.403 71 F HA 0.430 4.956 4.527 -0.001 0.000 0.355 71 F C -0.578 175.023 175.800 -0.332 0.000 1.119 71 F CA -1.351 56.460 58.000 -0.314 0.000 1.007 71 F CB 1.382 40.323 39.000 -0.098 0.000 1.194 71 F HN 0.402 nan 8.300 nan 0.000 0.443 72 Q N 4.490 124.182 119.800 -0.181 0.000 2.377 72 Q HA 0.278 4.617 4.340 -0.001 0.000 0.249 72 Q C -0.372 175.624 176.000 -0.007 0.000 1.005 72 Q CA 0.024 55.782 55.803 -0.075 0.000 0.912 72 Q CB 0.986 29.682 28.738 -0.070 0.000 1.223 72 Q HN 0.646 nan 8.270 nan 0.000 0.459 73 S N 2.313 117.871 115.700 -0.237 0.000 2.564 73 S HA 0.121 4.591 4.470 -0.001 0.000 0.278 73 S C 0.854 175.408 174.600 -0.076 0.000 1.333 73 S CA 0.223 58.284 58.200 -0.231 0.000 1.048 73 S CB 0.544 63.553 63.200 -0.317 0.000 0.900 73 S HN 0.796 nan 8.310 nan 0.000 0.505 74 T N 2.211 116.696 114.554 -0.115 0.000 3.129 74 T HA 0.238 4.588 4.350 -0.001 0.000 0.251 74 T C -0.014 174.759 174.700 0.122 0.000 1.117 74 T CA 0.197 62.255 62.100 -0.070 0.000 1.034 74 T CB -0.253 68.509 68.868 -0.177 0.000 0.968 74 T HN 0.524 nan 8.240 nan 0.000 0.526 75 Y N 0.098 120.378 120.300 -0.033 0.000 2.509 75 Y HA 0.782 5.331 4.550 -0.001 0.000 0.341 75 Y C 1.352 177.237 175.900 -0.025 0.000 1.038 75 Y CA -2.262 55.806 58.100 -0.053 0.000 1.089 75 Y CB 1.369 39.772 38.460 -0.095 0.000 1.241 75 Y HN 0.032 nan 8.280 nan 0.000 0.468 76 A N 1.880 124.759 122.820 0.098 0.000 1.930 76 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 76 A C 1.314 178.907 177.584 0.013 0.000 1.175 76 A CA 1.254 53.311 52.037 0.034 0.000 0.627 76 A CB -0.962 17.952 19.000 -0.144 0.000 0.815 76 A HN 0.781 nan 8.150 nan 0.000 0.443 77 G N -0.495 108.304 108.800 -0.002 0.000 2.339 77 G HA2 0.446 4.405 3.960 -0.001 0.000 0.287 77 G HA3 0.446 4.405 3.960 -0.001 0.000 0.287 77 G C 0.261 175.199 174.900 0.064 0.000 1.163 77 G CA 0.456 45.568 45.100 0.020 0.000 0.872 77 G HN 0.966 nan 8.290 nan 0.000 0.464 78 V N -0.409 119.529 119.914 0.039 0.000 3.276 78 V HA 0.233 4.352 4.120 -0.001 0.000 0.319 78 V C 0.929 177.062 176.094 0.064 0.000 1.476 78 V CA 0.050 62.370 62.300 0.033 0.000 1.097 78 V CB 0.136 31.939 31.823 -0.033 0.000 0.988 78 V HN 0.445 nan 8.190 nan 0.000 0.473 79 D N 2.413 122.853 120.400 0.067 0.000 2.190 79 D HA -0.176 4.464 4.640 -0.001 0.000 0.200 79 D C 2.261 178.617 176.300 0.094 0.000 0.992 79 D CA 2.120 56.165 54.000 0.076 0.000 0.854 79 D CB -0.051 40.788 40.800 0.065 0.000 0.936 79 D HN 0.622 nan 8.370 nan 0.000 0.462 80 V N -1.144 118.830 119.914 0.099 0.000 2.913 80 V HA -0.112 4.008 4.120 -0.001 0.000 0.260 80 V C 1.629 177.798 176.094 0.124 0.000 1.098 80 V CA 1.213 63.575 62.300 0.104 0.000 1.121 80 V CB -0.749 31.137 31.823 0.103 0.000 0.714 80 V HN 0.228 nan 8.190 nan 0.000 0.487 81 L N -0.635 120.680 121.223 0.154 0.000 2.592 81 L HA 0.291 4.631 4.340 -0.001 0.000 0.227 81 L C 1.926 178.947 176.870 0.251 0.000 1.127 81 L CA 0.296 55.269 54.840 0.222 0.000 0.884 81 L CB -0.161 42.065 42.059 0.279 0.000 1.065 81 L HN 0.293 nan 8.230 nan 0.000 0.457 82 L N -1.272 120.069 121.223 0.197 0.000 2.592 82 L HA 0.114 4.453 4.340 -0.001 0.000 0.227 82 L C 0.626 177.558 176.870 0.104 0.000 1.127 82 L CA -0.252 54.706 54.840 0.196 0.000 0.884 82 L CB -0.304 41.856 42.059 0.169 0.000 1.065 82 L HN 0.116 nan 8.230 nan 0.000 0.457 83 D N 1.590 122.041 120.400 0.085 0.000 2.586 83 D HA -0.057 4.582 4.640 -0.001 0.000 0.234 83 D C 1.192 177.505 176.300 0.022 0.000 1.132 83 D CA 0.586 54.617 54.000 0.052 0.000 0.860 83 D CB 1.544 42.377 40.800 0.055 0.000 1.159 83 D HN 0.171 nan 8.370 nan 0.000 0.490 84 A N 5.533 128.361 122.820 0.013 0.000 2.076 84 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 84 A C 2.071 179.646 177.584 -0.015 0.000 1.160 84 A CA 1.084 53.117 52.037 -0.007 0.000 0.653 84 A CB -0.147 18.853 19.000 0.001 0.000 0.801 84 A HN 0.702 nan 8.150 nan 0.000 0.455 85 R N -1.099 119.401 120.500 -0.001 0.000 2.235 85 R HA 0.007 4.346 4.340 -0.001 0.000 0.213 85 R C 0.116 176.414 176.300 -0.004 0.000 1.059 85 R CA 0.389 56.489 56.100 -0.000 0.000 0.997 85 R CB -0.524 29.782 30.300 0.010 0.000 0.884 85 R HN 0.516 nan 8.270 nan 0.000 0.462 86 C N 2.294 121.590 119.300 -0.006 0.000 2.466 86 C HA 0.251 4.710 4.460 -0.001 0.000 0.379 86 C C 0.973 175.932 174.990 -0.052 0.000 1.251 86 C CA -1.201 57.818 59.018 0.001 0.000 2.263 86 C CB 0.699 28.466 27.740 0.044 0.000 2.511 86 C HN 0.482 nan 8.230 nan 0.000 0.573 87 R N 1.566 122.064 120.500 -0.003 0.000 2.734 87 R HA 0.218 4.558 4.340 -0.001 0.000 0.266 87 R C -0.197 176.007 176.300 -0.160 0.000 1.044 87 R CA 0.308 56.399 56.100 -0.014 0.000 1.128 87 R CB 0.456 30.811 30.300 0.091 0.000 1.010 87 R HN 0.796 nan 8.270 nan 0.000 0.461 88 R N 0.331 120.664 120.500 -0.279 0.000 2.590 88 R HA 0.047 4.387 4.340 -0.001 0.000 0.410 88 R C -0.724 175.436 176.300 -0.234 0.000 1.010 88 R CA -0.001 55.691 56.100 -0.680 0.000 1.155 88 R CB 0.565 30.365 30.300 -0.833 0.000 1.455 88 R HN 0.767 nan 8.270 nan 0.000 0.567 89 D N 0.524 120.942 120.400 0.030 0.000 2.889 89 D HA 0.008 4.647 4.640 -0.001 0.000 0.243 89 D C -0.218 176.258 176.300 0.293 0.000 1.270 89 D CA -0.247 53.833 54.000 0.134 0.000 0.838 89 D CB -0.351 40.523 40.800 0.124 0.000 1.040 89 D HN 0.251 nan 8.370 nan 0.000 0.480 90 Y N -3.226 117.215 120.300 0.235 0.000 2.689 90 Y HA 0.458 5.008 4.550 -0.001 0.000 0.333 90 Y C -1.262 174.855 175.900 0.361 0.000 1.208 90 Y CA -1.417 56.855 58.100 0.286 0.000 1.055 90 Y CB 0.785 39.409 38.460 0.273 0.000 1.304 90 Y HN -0.202 nan 8.280 nan 0.000 0.455 91 Q N 2.288 122.351 119.800 0.440 0.000 2.296 91 Q HA 0.448 4.787 4.340 -0.001 0.000 0.257 91 Q C -1.510 174.765 176.000 0.459 0.000 0.942 91 Q CA -0.870 55.109 55.803 0.293 0.000 0.939 91 Q CB 2.285 31.186 28.738 0.272 0.000 1.198 91 Q HN 0.668 nan 8.270 nan 0.000 0.429 92 L N 3.092 124.379 121.223 0.107 0.000 2.282 92 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 92 L C -0.478 176.417 176.870 0.043 0.000 1.033 92 L CA 0.103 55.024 54.840 0.135 0.000 0.807 92 L CB 1.652 43.654 42.059 -0.095 0.000 1.209 92 L HN 0.649 nan 8.230 nan 0.000 0.423 93 T N 1.544 116.190 114.554 0.153 0.000 2.887 93 T HA 0.657 5.007 4.350 -0.001 0.000 0.288 93 T C -0.239 174.475 174.700 0.024 0.000 1.021 93 T CA -0.927 61.242 62.100 0.116 0.000 1.000 93 T CB 1.593 70.634 68.868 0.289 0.000 1.034 93 T HN 0.723 nan 8.240 nan 0.000 0.467 94 N N 0.431 119.144 118.700 0.021 0.000 2.879 94 N HA 0.480 5.219 4.740 -0.001 0.000 0.329 94 N C -1.235 174.332 175.510 0.094 0.000 1.337 94 N CA -0.993 52.073 53.050 0.026 0.000 0.844 94 N CB 0.620 39.115 38.487 0.014 0.000 1.236 94 N HN 0.478 nan 8.380 nan 0.000 0.601 95 V N 0.335 120.336 119.914 0.146 0.000 2.370 95 V HA 0.512 4.632 4.120 -0.001 0.000 0.283 95 V C 0.004 176.268 176.094 0.283 0.000 1.023 95 V CA -0.628 61.793 62.300 0.202 0.000 0.857 95 V CB 0.472 32.460 31.823 0.275 0.000 0.985 95 V HN 0.889 nan 8.190 nan 0.000 0.443 96 R N 2.963 123.569 120.500 0.177 0.000 2.836 96 R HA 0.838 5.178 4.340 -0.001 0.000 0.269 96 R C 0.615 176.956 176.300 0.069 0.000 1.010 96 R CA -0.155 56.063 56.100 0.197 0.000 0.930 96 R CB 1.675 32.060 30.300 0.143 0.000 1.218 96 R HN 0.890 nan 8.270 nan 0.000 0.473 97 G N 0.831 109.689 108.800 0.096 0.000 2.179 97 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 97 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 97 G C 0.484 175.330 174.900 -0.091 0.000 0.977 97 G CA 0.559 45.674 45.100 0.024 0.000 0.641 97 G HN 0.872 nan 8.290 nan 0.000 0.533 98 I N -3.589 116.781 120.570 -0.332 0.000 3.974 98 I HA 0.576 4.746 4.170 -0.001 0.000 0.334 98 I C 1.246 177.050 176.117 -0.521 0.000 1.437 98 I CA -0.409 60.619 61.300 -0.453 0.000 1.113 98 I CB -0.041 37.650 38.000 -0.516 0.000 1.063 98 I HN -0.012 nan 8.210 nan 0.000 0.400 99 F N 1.325 121.288 119.950 0.023 0.000 2.682 99 F HA 0.473 5.000 4.527 -0.001 0.000 0.308 99 F C 2.380 178.167 175.800 -0.021 0.000 1.093 99 F CA 0.145 58.157 58.000 0.020 0.000 1.244 99 F CB 0.341 39.359 39.000 0.031 0.000 1.052 99 F HN 0.089 nan 8.300 nan 0.000 0.573 100 G N 2.295 111.129 108.800 0.058 0.000 2.545 100 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 100 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 100 G C -0.656 174.003 174.900 -0.401 0.000 1.218 100 G CA 1.014 46.079 45.100 -0.059 0.000 0.787 100 G HN 0.155 nan 8.290 nan 0.000 0.571 101 P HA -0.045 nan 4.420 nan 0.000 0.216 101 P C 2.077 179.294 177.300 -0.137 0.000 1.150 101 P CA 0.782 63.504 63.100 -0.630 0.000 0.837 101 P CB -0.128 31.340 31.700 -0.387 0.000 0.786 102 L N -2.230 118.986 121.223 -0.012 0.000 2.093 102 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 102 L C 2.499 179.482 176.870 0.189 0.000 1.085 102 L CA 1.181 56.101 54.840 0.133 0.000 0.755 102 L CB -0.674 41.530 42.059 0.241 0.000 0.904 102 L HN -0.013 nan 8.230 nan 0.000 0.435 103 M N -0.919 118.780 119.600 0.165 0.000 2.175 103 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 103 M C 2.534 178.985 176.300 0.251 0.000 1.063 103 M CA 1.379 56.794 55.300 0.191 0.000 1.119 103 M CB -0.885 31.800 32.600 0.142 0.000 1.377 103 M HN 0.136 nan 8.290 nan 0.000 0.415 104 S N 0.596 116.441 115.700 0.241 0.000 2.370 104 S HA -0.181 4.289 4.470 -0.001 0.000 0.226 104 S C 1.745 176.552 174.600 0.345 0.000 1.033 104 S CA 1.414 59.816 58.200 0.338 0.000 1.011 104 S CB -0.222 63.189 63.200 0.351 0.000 0.852 104 S HN 0.512 nan 8.310 nan 0.000 0.457 105 E N -0.467 119.885 120.200 0.253 0.000 2.077 105 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 105 E C 1.875 178.641 176.600 0.278 0.000 0.989 105 E CA 1.410 57.950 56.400 0.233 0.000 0.800 105 E CB -0.251 29.554 29.700 0.175 0.000 0.746 105 E HN 0.677 nan 8.360 nan 0.000 0.452 106 Y N 1.050 121.469 120.300 0.199 0.000 2.163 106 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 106 Y C 2.166 178.239 175.900 0.287 0.000 1.136 106 Y CA 1.191 59.447 58.100 0.260 0.000 1.147 106 Y CB -0.197 38.404 38.460 0.235 0.000 0.987 106 Y HN -0.189 nan 8.280 nan 0.000 0.509 107 V N -0.238 119.833 119.914 0.260 0.000 2.307 107 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 107 V C 2.046 177.998 176.094 -0.236 0.000 1.045 107 V CA 2.188 64.356 62.300 -0.220 0.000 1.024 107 V CB -0.809 30.771 31.823 -0.406 0.000 0.651 107 V HN 0.389 nan 8.190 nan 0.000 0.449 108 F N 0.805 120.714 119.950 -0.069 0.000 2.367 108 F HA 0.091 4.619 4.527 0.002 0.000 0.298 108 F C 2.339 178.094 175.800 -0.075 0.000 1.094 108 F CA 1.106 59.051 58.000 -0.091 0.000 1.409 108 F CB -0.831 38.123 39.000 -0.077 0.000 1.064 108 F HN 0.200 nan 8.300 nan 0.000 0.528 109 G N -0.707 108.154 108.800 0.102 0.000 2.421 109 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 109 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 109 G C 1.573 176.406 174.900 -0.113 0.000 1.171 109 G CA 0.841 45.926 45.100 -0.025 0.000 0.775 109 G HN 0.335 nan 8.290 nan 0.000 0.543 110 H N -0.478 118.544 119.070 -0.079 0.000 2.389 110 H HA 0.003 4.558 4.556 -0.001 0.000 0.299 110 H C 2.543 177.878 175.328 0.011 0.000 1.081 110 H CA 1.344 57.352 56.048 -0.067 0.000 1.345 110 H CB -0.101 29.604 29.762 -0.094 0.000 1.393 110 H HN 0.300 nan 8.280 nan 0.000 0.520 111 L N 0.888 122.216 121.223 0.175 0.000 2.027 111 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 111 L C 2.226 179.074 176.870 -0.036 0.000 1.074 111 L CA 1.323 56.201 54.840 0.064 0.000 0.745 111 L CB -0.730 41.216 42.059 -0.189 0.000 0.898 111 L HN 0.102 nan 8.230 nan 0.000 0.433 112 L N -1.279 119.904 121.223 -0.067 0.000 2.156 112 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 112 L C 2.683 179.513 176.870 -0.065 0.000 1.095 112 L CA 1.132 55.924 54.840 -0.081 0.000 0.770 112 L CB -0.711 41.291 42.059 -0.095 0.000 0.914 112 L HN 0.363 nan 8.230 nan 0.000 0.439 113 S N 0.397 116.059 115.700 -0.064 0.000 2.365 113 S HA -0.200 4.269 4.470 -0.001 0.000 0.225 113 S C 1.998 176.572 174.600 -0.044 0.000 1.039 113 S CA 1.475 59.636 58.200 -0.065 0.000 1.033 113 S CB -0.190 62.948 63.200 -0.103 0.000 0.887 113 S HN 0.302 nan 8.310 nan 0.000 0.447 114 L N 0.629 121.832 121.223 -0.034 0.000 2.005 114 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 114 L C 2.852 179.708 176.870 -0.023 0.000 1.072 114 L CA 1.174 55.994 54.840 -0.033 0.000 0.744 114 L CB -0.487 41.550 42.059 -0.037 0.000 0.895 114 L HN 0.347 nan 8.230 nan 0.000 0.433 115 M N -0.644 118.944 119.600 -0.020 0.000 2.149 115 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 115 M C 1.933 178.233 176.300 -0.000 0.000 1.064 115 M CA 1.617 56.919 55.300 0.003 0.000 1.102 115 M CB -1.020 31.579 32.600 -0.002 0.000 1.369 115 M HN 0.149 nan 8.290 nan 0.000 0.408 116 R N 0.330 120.796 120.500 -0.056 0.000 2.362 116 R HA 0.186 4.525 4.340 -0.001 0.000 0.227 116 R C 0.103 176.425 176.300 0.036 0.000 0.905 116 R CA 0.013 56.038 56.100 -0.126 0.000 1.067 116 R CB -0.267 29.906 30.300 -0.210 0.000 1.078 116 R HN 0.521 nan 8.270 nan 0.000 0.516 117 Q N 0.717 120.534 119.800 0.028 0.000 2.463 117 Q HA -0.185 4.154 4.340 -0.001 0.000 0.299 117 Q C 0.710 176.751 176.000 0.069 0.000 1.353 117 Q CA 0.271 56.078 55.803 0.006 0.000 0.828 117 Q CB -1.853 26.847 28.738 -0.064 0.000 1.157 117 Q HN 0.297 nan 8.270 nan 0.000 0.436 118 L N -0.926 120.334 121.223 0.062 0.000 2.042 118 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 118 L C -0.584 176.309 176.870 0.039 0.000 1.076 118 L CA 1.650 56.541 54.840 0.085 0.000 0.749 118 L CB -1.482 40.584 42.059 0.011 0.000 0.893 118 L HN 0.290 nan 8.230 nan 0.000 0.432 119 P HA -0.179 nan 4.420 nan 0.000 0.218 119 P C 1.977 179.226 177.300 -0.085 0.000 1.149 119 P CA 1.184 64.259 63.100 -0.042 0.000 0.817 119 P CB 0.063 31.735 31.700 -0.048 0.000 0.785 120 L N -1.968 119.152 121.223 -0.172 0.000 2.046 120 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 120 L C 2.157 178.837 176.870 -0.315 0.000 1.077 120 L CA 1.802 56.457 54.840 -0.308 0.000 0.747 120 L CB -0.712 41.038 42.059 -0.515 0.000 0.896 120 L HN -0.081 nan 8.230 nan 0.000 0.432 121 Y N 0.031 120.294 120.300 -0.062 0.000 2.242 121 Y HA -0.196 4.353 4.550 -0.001 0.000 0.291 121 Y C 2.854 178.730 175.900 -0.041 0.000 1.137 121 Y CA 1.602 59.670 58.100 -0.053 0.000 1.181 121 Y CB -0.492 37.922 38.460 -0.077 0.000 0.989 121 Y HN 0.204 nan 8.280 nan 0.000 0.527 122 R N 0.538 121.086 120.500 0.079 0.000 2.073 122 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 122 R C 1.898 178.210 176.300 0.019 0.000 1.134 122 R CA 1.693 57.818 56.100 0.041 0.000 0.952 122 R CB -0.020 30.292 30.300 0.020 0.000 0.850 122 R HN 0.225 nan 8.270 nan 0.000 0.433 123 E N 0.716 120.909 120.200 -0.012 0.000 2.106 123 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 123 E C 2.043 178.641 176.600 -0.004 0.000 0.984 123 E CA 1.174 57.562 56.400 -0.019 0.000 0.806 123 E CB -0.145 29.526 29.700 -0.048 0.000 0.750 123 E HN 0.544 nan 8.360 nan 0.000 0.458 124 Q N 0.387 120.184 119.800 -0.004 0.000 2.170 124 Q HA -0.175 4.165 4.340 -0.001 0.000 0.203 124 Q C 2.231 178.272 176.000 0.069 0.000 0.976 124 Q CA 1.136 56.961 55.803 0.038 0.000 0.858 124 Q CB -0.113 28.660 28.738 0.060 0.000 0.907 124 Q HN 0.330 nan 8.270 nan 0.000 0.433 125 Q N 1.234 121.076 119.800 0.070 0.000 2.119 125 Q HA -0.158 4.181 4.340 -0.001 0.000 0.201 125 Q C 1.604 177.639 176.000 0.057 0.000 0.972 125 Q CA 1.114 56.961 55.803 0.074 0.000 0.847 125 Q CB 0.179 28.957 28.738 0.066 0.000 0.903 125 Q HN 0.194 nan 8.270 nan 0.000 0.433 126 K N 0.142 120.566 120.400 0.040 0.000 2.211 126 K HA -0.202 4.118 4.320 -0.001 0.000 0.204 126 K C 1.668 178.288 176.600 0.033 0.000 1.047 126 K CA 1.687 57.992 56.287 0.031 0.000 0.935 126 K CB 0.047 32.558 32.500 0.019 0.000 0.728 126 K HN 0.460 nan 8.250 nan 0.000 0.452 127 Q N -0.120 119.703 119.800 0.039 0.000 2.198 127 Q HA 0.204 4.544 4.340 -0.001 0.000 0.209 127 Q C -0.525 175.510 176.000 0.058 0.000 0.848 127 Q CA -0.284 55.544 55.803 0.042 0.000 0.974 127 Q CB 0.437 29.195 28.738 0.035 0.000 1.115 127 Q HN 0.011 nan 8.270 nan 0.000 0.494 128 R N 0.112 120.654 120.500 0.071 0.000 3.416 128 R HA -0.177 4.163 4.340 -0.001 0.000 0.263 128 R C -1.079 175.294 176.300 0.122 0.000 1.053 128 R CA 0.427 56.583 56.100 0.094 0.000 0.705 128 R CB -1.887 28.456 30.300 0.073 0.000 1.124 128 R HN 0.396 nan 8.270 nan 0.000 0.444 129 L N 0.364 121.667 121.223 0.133 0.000 2.280 129 L HA 0.375 4.715 4.340 -0.001 0.000 0.287 129 L C -0.395 176.612 176.870 0.228 0.000 1.023 129 L CA -0.390 54.545 54.840 0.159 0.000 0.819 129 L CB 0.838 42.966 42.059 0.116 0.000 1.212 129 L HN 0.248 nan 8.230 nan 0.000 0.420 130 W N 7.095 128.433 121.300 0.064 0.000 2.357 130 W HA 0.476 5.135 4.660 -0.001 0.000 0.317 130 W C -1.138 175.422 176.519 0.068 0.000 1.101 130 W CA -0.397 56.990 57.345 0.070 0.000 1.380 130 W CB 1.231 30.716 29.460 0.042 0.000 1.266 130 W HN 0.766 nan 8.180 nan 0.000 0.419 131 Q N 4.688 124.481 119.800 -0.012 0.000 2.380 131 Q HA 0.200 4.539 4.340 -0.001 0.000 0.245 131 Q C -1.478 174.459 176.000 -0.106 0.000 0.893 131 Q CA -0.143 55.640 55.803 -0.033 0.000 0.922 131 Q CB 1.749 30.491 28.738 0.007 0.000 1.432 131 Q HN 0.336 nan 8.270 nan 0.000 0.434 132 S N 3.263 118.860 115.700 -0.172 0.000 2.610 132 S HA 0.599 5.069 4.470 -0.001 0.000 0.273 132 S C -0.866 173.556 174.600 -0.298 0.000 1.274 132 S CA -0.243 57.921 58.200 -0.061 0.000 1.023 132 S CB 0.381 63.554 63.200 -0.045 0.000 0.962 132 S HN 0.625 nan 8.310 nan 0.000 0.523 133 H N 1.484 120.690 119.070 0.227 0.000 2.797 133 H HA 0.435 4.991 4.556 -0.001 0.000 0.372 133 H C -2.404 173.039 175.328 0.192 0.000 1.168 133 H CA -1.729 54.409 56.048 0.150 0.000 1.163 133 H CB 0.851 30.659 29.762 0.076 0.000 1.778 133 H HN 0.481 nan 8.280 nan 0.000 0.551 134 P HA 0.060 nan 4.420 nan 0.000 0.269 134 P C -0.917 176.526 177.300 0.239 0.000 1.209 134 P CA 0.343 63.520 63.100 0.128 0.000 0.776 134 P CB 0.320 32.060 31.700 0.067 0.000 0.876 135 Y N -1.800 118.541 120.300 0.068 0.000 2.705 135 Y HA 0.611 5.160 4.550 -0.002 0.000 0.332 135 Y C -1.007 174.916 175.900 0.038 0.000 1.221 135 Y CA -1.174 56.959 58.100 0.056 0.000 1.059 135 Y CB 1.057 39.558 38.460 0.069 0.000 1.298 135 Y HN 0.280 nan 8.280 nan 0.000 0.459 136 Q N 0.641 120.576 119.800 0.224 0.000 2.399 136 Q HA 0.595 4.935 4.340 -0.001 0.000 0.276 136 Q C -0.440 175.698 176.000 0.231 0.000 1.098 136 Q CA -1.020 54.852 55.803 0.116 0.000 0.827 136 Q CB 2.783 31.562 28.738 0.068 0.000 1.386 136 Q HN 1.101 nan 8.270 nan 0.000 0.443 137 G N 0.136 109.026 108.800 0.149 0.000 2.547 137 G HA2 0.333 4.292 3.960 -0.001 0.000 0.291 137 G HA3 0.333 4.292 3.960 -0.001 0.000 0.291 137 G C 0.528 175.496 174.900 0.113 0.000 1.211 137 G CA -0.469 44.725 45.100 0.156 0.000 0.950 137 G HN 0.565 nan 8.290 nan 0.000 0.504 138 L N -0.717 120.575 121.223 0.114 0.000 2.395 138 L HA 0.052 4.392 4.340 -0.001 0.000 0.218 138 L C 0.974 177.916 176.870 0.120 0.000 1.130 138 L CA 0.399 55.306 54.840 0.111 0.000 0.826 138 L CB -0.300 41.838 42.059 0.132 0.000 0.941 138 L HN 0.411 nan 8.230 nan 0.000 0.451 139 K N 0.829 121.296 120.400 0.112 0.000 2.466 139 K HA 0.149 4.469 4.320 -0.001 0.000 0.278 139 K C 1.198 177.839 176.600 0.068 0.000 1.048 139 K CA 0.724 57.063 56.287 0.086 0.000 1.088 139 K CB -0.116 32.422 32.500 0.063 0.000 0.884 139 K HN 0.235 nan 8.250 nan 0.000 0.478 140 G N 2.065 110.904 108.800 0.064 0.000 2.179 140 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 140 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 140 G C 0.006 174.939 174.900 0.055 0.000 0.977 140 G CA -0.227 44.904 45.100 0.052 0.000 0.641 140 G HN 0.516 nan 8.290 nan 0.000 0.533 141 R N 0.804 121.344 120.500 0.065 0.000 2.615 141 R HA 0.495 4.835 4.340 -0.001 0.000 0.270 141 R C 0.464 176.805 176.300 0.067 0.000 1.081 141 R CA 0.541 56.677 56.100 0.061 0.000 1.154 141 R CB 0.211 30.547 30.300 0.060 0.000 1.063 141 R HN 0.512 nan 8.270 nan 0.000 0.519 142 T N -0.743 113.847 114.554 0.061 0.000 2.749 142 T HA 0.370 4.720 4.350 -0.001 0.000 0.287 142 T C -0.105 174.638 174.700 0.072 0.000 0.970 142 T CA -0.898 61.243 62.100 0.070 0.000 0.980 142 T CB 0.889 69.797 68.868 0.066 0.000 0.924 142 T HN 0.254 nan 8.240 nan 0.000 0.456 143 L N 4.330 125.602 121.223 0.083 0.000 2.264 143 L HA 0.641 4.981 4.340 -0.001 0.000 0.289 143 L C -0.873 176.066 176.870 0.114 0.000 1.044 143 L CA -1.193 53.694 54.840 0.078 0.000 0.807 143 L CB 0.891 42.997 42.059 0.078 0.000 1.192 143 L HN 0.750 nan 8.230 nan 0.000 0.425 144 L N 6.932 128.230 121.223 0.125 0.000 2.282 144 L HA 0.602 4.942 4.340 -0.001 0.000 0.288 144 L C -0.841 176.144 176.870 0.192 0.000 1.033 144 L CA 0.041 54.985 54.840 0.173 0.000 0.807 144 L CB 0.944 43.101 42.059 0.164 0.000 1.209 144 L HN 0.546 nan 8.230 nan 0.000 0.423 145 I N 6.136 126.866 120.570 0.267 0.000 2.406 145 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 145 I C -0.758 175.517 176.117 0.263 0.000 0.999 145 I CA -0.647 60.821 61.300 0.280 0.000 1.124 145 I CB 1.661 39.886 38.000 0.376 0.000 1.289 145 I HN 0.415 nan 8.210 nan 0.000 0.441 146 L N 6.283 127.632 121.223 0.209 0.000 2.259 146 L HA 0.733 5.072 4.340 -0.001 0.000 0.288 146 L C 0.389 177.339 176.870 0.134 0.000 1.051 146 L CA -0.456 54.484 54.840 0.166 0.000 0.824 146 L CB 0.619 42.795 42.059 0.195 0.000 1.206 146 L HN 0.923 nan 8.230 nan 0.000 0.429 147 G N 1.063 109.919 108.800 0.094 0.000 3.187 147 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.682 147 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.682 147 G C -0.136 174.824 174.900 0.101 0.000 1.266 147 G CA -0.168 44.980 45.100 0.081 0.000 0.902 147 G HN 0.645 nan 8.290 nan 0.000 0.589 148 T N 0.896 115.463 114.554 0.023 0.000 3.200 148 T HA 0.577 4.926 4.350 -0.001 0.000 0.284 148 T C 1.475 176.237 174.700 0.103 0.000 1.009 148 T CA 1.352 63.436 62.100 -0.027 0.000 0.907 148 T CB -0.312 68.373 68.868 -0.305 0.000 1.120 148 T HN 1.737 nan 8.240 nan 0.000 0.534 149 G N 1.221 110.095 108.800 0.124 0.000 2.468 149 G HA2 0.291 4.251 3.960 -0.001 0.000 0.264 149 G HA3 0.291 4.251 3.960 -0.001 0.000 0.264 149 G C 1.374 176.382 174.900 0.180 0.000 1.460 149 G CA 0.266 45.442 45.100 0.127 0.000 1.060 149 G HN 0.464 nan 8.290 nan 0.000 0.543 150 S N -1.048 114.749 115.700 0.161 0.000 2.402 150 S HA -0.070 4.399 4.470 -0.001 0.000 0.229 150 S C 2.270 177.000 174.600 0.216 0.000 1.021 150 S CA 1.155 59.463 58.200 0.180 0.000 0.974 150 S CB -0.358 62.928 63.200 0.142 0.000 0.800 150 S HN 0.418 nan 8.310 nan 0.000 0.484 151 I N 2.123 122.816 120.570 0.205 0.000 2.163 151 I HA -0.021 4.149 4.170 -0.001 0.000 0.240 151 I C 2.997 179.254 176.117 0.233 0.000 1.081 151 I CA 1.162 62.587 61.300 0.208 0.000 1.353 151 I CB -1.197 36.904 38.000 0.168 0.000 1.054 151 I HN 0.476 nan 8.210 nan 0.000 0.407 152 G N 0.128 109.080 108.800 0.253 0.000 2.446 152 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 152 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 152 G C 1.568 176.667 174.900 0.332 0.000 1.168 152 G CA 0.594 45.904 45.100 0.350 0.000 0.771 152 G HN 0.401 nan 8.290 nan 0.000 0.551 153 Q N -0.955 119.070 119.800 0.375 0.000 2.096 153 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 153 Q C 2.380 178.507 176.000 0.211 0.000 0.982 153 Q CA 1.254 57.222 55.803 0.276 0.000 0.850 153 Q CB -0.286 28.661 28.738 0.348 0.000 0.901 153 Q HN 0.589 nan 8.270 nan 0.000 0.422 154 H N 0.473 119.648 119.070 0.175 0.000 2.357 154 H HA -0.066 4.491 4.556 0.002 0.000 0.301 154 H C 1.953 177.345 175.328 0.106 0.000 1.082 154 H CA 1.389 57.525 56.048 0.147 0.000 1.342 154 H CB 0.072 29.894 29.762 0.100 0.000 1.389 154 H HN 0.232 nan 8.280 nan 0.000 0.511 155 I N 0.581 121.294 120.570 0.239 0.000 2.361 155 I HA -0.233 3.937 4.170 -0.001 0.000 0.251 155 I C 2.897 179.066 176.117 0.085 0.000 1.133 155 I CA 0.861 62.295 61.300 0.225 0.000 1.413 155 I CB -0.318 37.805 38.000 0.204 0.000 1.073 155 I HN 0.206 nan 8.210 nan 0.000 0.424 156 A N 0.490 123.220 122.820 -0.151 0.000 1.858 156 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 156 A C 2.086 179.478 177.584 -0.320 0.000 1.190 156 A CA 1.854 53.626 52.037 -0.442 0.000 0.617 156 A CB -1.065 17.245 19.000 -1.149 0.000 0.827 156 A HN 0.411 nan 8.150 nan 0.000 0.443 157 H N -0.360 118.561 119.070 -0.249 0.000 2.387 157 H HA -0.080 4.472 4.556 -0.006 0.000 0.299 157 H C 2.337 177.540 175.328 -0.208 0.000 1.099 157 H CA 2.100 58.008 56.048 -0.233 0.000 1.315 157 H CB -0.286 29.288 29.762 -0.314 0.000 1.380 157 H HN 0.492 nan 8.280 nan 0.000 0.513 158 T N -0.819 113.657 114.554 -0.132 0.000 2.777 158 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 158 T C 2.417 177.010 174.700 -0.179 0.000 1.040 158 T CA 1.160 63.096 62.100 -0.273 0.000 1.141 158 T CB -0.766 67.811 68.868 -0.486 0.000 0.868 158 T HN 0.612 nan 8.240 nan 0.000 0.444 159 G N 1.855 110.704 108.800 0.082 0.000 2.446 159 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 159 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 159 G C 1.693 176.701 174.900 0.181 0.000 1.168 159 G CA 0.560 45.881 45.100 0.367 0.000 0.771 159 G HN 0.310 nan 8.290 nan 0.000 0.551 160 K N -0.017 120.405 120.400 0.037 0.000 2.097 160 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 160 K C 2.145 178.732 176.600 -0.020 0.000 1.049 160 K CA 1.511 57.795 56.287 -0.006 0.000 0.933 160 K CB -0.410 32.047 32.500 -0.072 0.000 0.717 160 K HN 0.520 nan 8.250 nan 0.000 0.442 161 H N -0.456 118.529 119.070 -0.142 0.000 2.387 161 H HA -0.114 4.439 4.556 -0.005 0.000 0.299 161 H C 1.214 176.342 175.328 -0.333 0.000 1.099 161 H CA 1.771 57.651 56.048 -0.281 0.000 1.315 161 H CB -0.167 29.323 29.762 -0.453 0.000 1.380 161 H HN 0.049 nan 8.280 nan 0.000 0.513 162 F N -0.251 119.644 119.950 -0.092 0.000 2.773 162 F HA 0.223 4.753 4.527 0.004 0.000 0.304 162 F C 1.887 177.671 175.800 -0.026 0.000 1.129 162 F CA 0.715 58.681 58.000 -0.055 0.000 1.378 162 F CB 0.151 39.223 39.000 0.120 0.000 1.095 162 F HN 0.428 nan 8.300 nan 0.000 0.565 163 G N 0.412 109.246 108.800 0.056 0.000 2.136 163 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.242 163 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.242 163 G C 0.392 175.341 174.900 0.082 0.000 0.989 163 G CA -0.134 44.989 45.100 0.038 0.000 0.682 163 G HN 0.258 nan 8.290 nan 0.000 0.522 164 M N 0.207 119.884 119.600 0.128 0.000 2.241 164 M HA 0.335 4.815 4.480 -0.001 0.000 0.335 164 M C 0.949 177.296 176.300 0.078 0.000 1.122 164 M CA 0.046 55.418 55.300 0.120 0.000 1.164 164 M CB 0.675 33.379 32.600 0.173 0.000 1.459 164 M HN 0.012 nan 8.290 nan 0.000 0.461 165 K N 1.360 121.803 120.400 0.072 0.000 2.270 165 K HA 0.388 4.707 4.320 -0.001 0.000 0.276 165 K C -1.196 175.449 176.600 0.075 0.000 1.023 165 K CA -0.281 56.046 56.287 0.067 0.000 0.955 165 K CB 0.838 33.380 32.500 0.071 0.000 0.975 165 K HN 0.382 nan 8.250 nan 0.000 0.471 166 V N 5.276 125.231 119.914 0.067 0.000 2.409 166 V HA 0.327 4.447 4.120 -0.001 0.000 0.290 166 V C -0.444 175.755 176.094 0.175 0.000 1.017 166 V CA -0.816 61.524 62.300 0.067 0.000 0.841 166 V CB 1.061 32.836 31.823 -0.080 0.000 1.003 166 V HN 0.581 nan 8.190 nan 0.000 0.426 167 L N 4.033 125.406 121.223 0.251 0.000 2.334 167 L HA 0.908 5.247 4.340 -0.001 0.000 0.276 167 L C 0.651 177.798 176.870 0.462 0.000 1.014 167 L CA -0.421 54.630 54.840 0.351 0.000 0.815 167 L CB 2.031 44.275 42.059 0.309 0.000 1.268 167 L HN 0.719 nan 8.230 nan 0.000 0.428 168 G N 1.547 110.591 108.800 0.406 0.000 2.453 168 G HA2 0.684 4.643 3.960 -0.001 0.000 0.323 168 G HA3 0.684 4.643 3.960 -0.001 0.000 0.323 168 G C -1.369 173.556 174.900 0.041 0.000 1.198 168 G CA -0.435 44.735 45.100 0.117 0.000 0.959 168 G HN 0.296 nan 8.290 nan 0.000 0.482 169 V N 0.050 119.976 119.914 0.020 0.000 2.735 169 V HA 0.751 4.871 4.120 -0.001 0.000 0.310 169 V C 0.380 176.464 176.094 -0.017 0.000 1.061 169 V CA 0.005 62.333 62.300 0.047 0.000 0.913 169 V CB 1.860 33.749 31.823 0.110 0.000 1.005 169 V HN 0.945 nan 8.190 nan 0.000 0.428 170 S N 2.315 118.007 115.700 -0.013 0.000 5.096 170 S HA 0.175 4.644 4.470 -0.001 0.000 0.162 170 S C 0.618 175.210 174.600 -0.014 0.000 1.106 170 S CA -0.091 58.085 58.200 -0.040 0.000 1.330 170 S CB -0.156 62.983 63.200 -0.102 0.000 1.881 170 S HN 0.742 nan 8.310 nan 0.000 0.584 171 R N 2.324 122.818 120.500 -0.010 0.000 4.209 171 R HA -0.141 4.199 4.340 -0.001 0.000 0.120 171 R C 0.677 176.973 176.300 -0.006 0.000 0.331 171 R CA 0.989 57.084 56.100 -0.007 0.000 0.776 171 R CB -0.958 29.346 30.300 0.007 0.000 1.228 171 R HN 0.455 nan 8.270 nan 0.000 0.322 172 S N 1.522 117.215 115.700 -0.012 0.000 3.140 172 S HA -0.391 4.079 4.470 -0.001 0.000 0.283 172 S C 1.505 176.083 174.600 -0.037 0.000 1.462 172 S CA 2.659 60.843 58.200 -0.025 0.000 3.164 172 S CB -1.475 61.704 63.200 -0.034 0.000 1.477 172 S HN 1.406 nan 8.310 nan 0.000 0.493 173 G N 1.259 110.031 108.800 -0.047 0.000 4.039 173 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.220 173 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.220 173 G C 0.135 174.982 174.900 -0.088 0.000 1.391 173 G CA 1.018 46.084 45.100 -0.056 0.000 0.920 173 G HN 0.903 nan 8.290 nan 0.000 0.599 174 R N 2.116 122.571 120.500 -0.076 0.000 2.538 174 R HA 0.178 4.518 4.340 -0.001 0.000 0.273 174 R C 0.124 176.361 176.300 -0.107 0.000 0.967 174 R CA 0.392 56.447 56.100 -0.074 0.000 1.101 174 R CB 0.207 30.477 30.300 -0.049 0.000 0.908 174 R HN 0.422 nan 8.270 nan 0.000 0.411 175 E N 3.656 123.804 120.200 -0.087 0.000 2.415 175 E HA -0.025 4.324 4.350 -0.001 0.000 0.260 175 E C -0.258 176.324 176.600 -0.029 0.000 1.016 175 E CA 0.500 56.855 56.400 -0.075 0.000 0.924 175 E CB 0.830 30.500 29.700 -0.050 0.000 0.961 175 E HN 0.322 nan 8.360 nan 0.000 0.459 176 R N 0.507 121.002 120.500 -0.007 0.000 2.873 176 R HA 0.528 4.867 4.340 -0.001 0.000 0.264 176 R C -0.527 175.908 176.300 0.224 0.000 1.026 176 R CA -0.657 55.501 56.100 0.097 0.000 1.002 176 R CB 1.477 31.824 30.300 0.077 0.000 1.174 176 R HN 0.564 nan 8.270 nan 0.000 0.488 177 A N 0.706 123.647 122.820 0.201 0.000 2.511 177 A HA 0.419 4.739 4.320 -0.001 0.000 0.242 177 A C 1.176 178.761 177.584 0.002 0.000 1.069 177 A CA 1.039 53.173 52.037 0.160 0.000 0.763 177 A CB -0.617 18.526 19.000 0.239 0.000 1.001 177 A HN 0.909 nan 8.150 nan 0.000 0.498 178 G N 1.041 109.648 108.800 -0.321 0.000 2.284 178 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.230 178 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.230 178 G C 0.070 174.677 174.900 -0.489 0.000 1.021 178 G CA 0.262 44.874 45.100 -0.814 0.000 0.619 178 G HN 0.754 nan 8.290 nan 0.000 0.510 179 F N 2.218 122.080 119.950 -0.146 0.000 2.420 179 F HA 0.464 4.990 4.527 -0.002 0.000 0.352 179 F C 1.354 177.120 175.800 -0.056 0.000 1.108 179 F CA -0.479 57.481 58.000 -0.067 0.000 1.162 179 F CB 1.069 40.047 39.000 -0.036 0.000 1.118 179 F HN -0.115 nan 8.300 nan 0.000 0.510 180 D N 0.932 121.402 120.400 0.116 0.000 2.123 180 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 180 D C 0.587 176.923 176.300 0.060 0.000 0.992 180 D CA 1.580 55.625 54.000 0.075 0.000 0.833 180 D CB 0.104 40.950 40.800 0.077 0.000 0.954 180 D HN 0.531 nan 8.370 nan 0.000 0.455 181 Q N -0.782 119.063 119.800 0.075 0.000 2.353 181 Q HA 0.434 4.773 4.340 -0.001 0.000 0.275 181 Q C -1.992 173.919 176.000 -0.148 0.000 1.029 181 Q CA -0.529 55.210 55.803 -0.106 0.000 0.848 181 Q CB 2.476 31.106 28.738 -0.180 0.000 1.390 181 Q HN -0.201 nan 8.270 nan 0.000 0.401 182 V N 4.129 123.845 119.914 -0.330 0.000 2.448 182 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 182 V C -1.005 174.836 176.094 -0.420 0.000 1.025 182 V CA -0.490 61.622 62.300 -0.313 0.000 0.859 182 V CB 0.818 32.452 31.823 -0.315 0.000 0.988 182 V HN 0.742 nan 8.190 nan 0.000 0.431 183 Y N 2.261 122.533 120.300 -0.045 0.000 2.730 183 Y HA 0.757 5.307 4.550 0.001 0.000 0.325 183 Y C 0.211 176.092 175.900 -0.031 0.000 1.132 183 Y CA -0.952 57.133 58.100 -0.024 0.000 1.206 183 Y CB 1.335 39.794 38.460 -0.002 0.000 1.390 183 Y HN 0.441 nan 8.280 nan 0.000 0.555 184 Q N -0.132 119.778 119.800 0.185 0.000 2.458 184 Q HA 0.359 4.698 4.340 -0.001 0.000 0.282 184 Q C 0.630 176.676 176.000 0.077 0.000 1.106 184 Q CA -0.686 55.169 55.803 0.087 0.000 0.814 184 Q CB 1.894 30.666 28.738 0.057 0.000 1.425 184 Q HN 0.728 nan 8.270 nan 0.000 0.437 185 L N 1.790 123.045 121.223 0.054 0.000 2.034 185 L HA -0.204 4.135 4.340 -0.001 0.000 0.217 185 L C -0.905 175.990 176.870 0.042 0.000 1.077 185 L CA 1.827 56.700 54.840 0.055 0.000 0.769 185 L CB -0.589 41.501 42.059 0.050 0.000 0.890 185 L HN 0.635 nan 8.230 nan 0.000 0.435 186 P HA -0.213 nan 4.420 nan 0.000 0.217 186 P C 1.081 178.367 177.300 -0.022 0.000 1.151 186 P CA 1.906 65.011 63.100 0.007 0.000 0.849 186 P CB -0.155 31.552 31.700 0.012 0.000 0.787 187 A N -1.644 121.167 122.820 -0.014 0.000 2.235 187 A HA -0.047 4.273 4.320 -0.001 0.000 0.208 187 A C 1.893 179.409 177.584 -0.112 0.000 1.172 187 A CA 0.359 52.347 52.037 -0.082 0.000 0.786 187 A CB -1.325 17.611 19.000 -0.106 0.000 0.804 187 A HN 0.079 nan 8.150 nan 0.000 0.479 188 L N 0.496 121.680 121.223 -0.065 0.000 1.989 188 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 188 L C 1.902 178.677 176.870 -0.158 0.000 1.071 188 L CA 2.322 57.126 54.840 -0.061 0.000 0.749 188 L CB -0.815 41.259 42.059 0.026 0.000 0.890 188 L HN 0.384 nan 8.230 nan 0.000 0.431 189 N N -0.422 118.118 118.700 -0.267 0.000 2.120 189 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 189 N C 1.782 177.183 175.510 -0.181 0.000 1.024 189 N CA 1.310 54.179 53.050 -0.303 0.000 0.852 189 N CB -0.182 38.102 38.487 -0.339 0.000 1.003 189 N HN 0.316 nan 8.380 nan 0.000 0.424 190 K N -0.318 119.984 120.400 -0.163 0.000 2.057 190 K HA 0.022 4.342 4.320 -0.001 0.000 0.207 190 K C 1.759 178.270 176.600 -0.148 0.000 1.049 190 K CA 1.002 57.200 56.287 -0.148 0.000 0.931 190 K CB -0.021 32.380 32.500 -0.165 0.000 0.714 190 K HN 0.074 nan 8.250 nan 0.000 0.440 191 M N 0.338 119.838 119.600 -0.166 0.000 2.175 191 M HA -0.059 4.421 4.480 -0.001 0.000 0.264 191 M C 2.019 178.299 176.300 -0.032 0.000 1.063 191 M CA 1.455 56.682 55.300 -0.121 0.000 1.119 191 M CB -0.696 31.839 32.600 -0.109 0.000 1.377 191 M HN 0.140 nan 8.290 nan 0.000 0.415 192 L N -0.408 120.799 121.223 -0.026 0.000 2.083 192 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 192 L C 2.569 179.446 176.870 0.012 0.000 1.083 192 L CA 1.045 55.900 54.840 0.025 0.000 0.752 192 L CB -0.860 41.208 42.059 0.015 0.000 0.899 192 L HN 0.257 nan 8.230 nan 0.000 0.433 193 A N 0.170 122.975 122.820 -0.025 0.000 2.024 193 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 193 A C 2.061 179.643 177.584 -0.003 0.000 1.164 193 A CA 1.740 53.766 52.037 -0.018 0.000 0.643 193 A CB -0.408 18.568 19.000 -0.040 0.000 0.806 193 A HN 0.670 nan 8.150 nan 0.000 0.451 194 Q N -1.007 118.791 119.800 -0.003 0.000 2.198 194 Q HA 0.557 4.896 4.340 -0.001 0.000 0.209 194 Q C 0.220 176.238 176.000 0.031 0.000 0.848 194 Q CA 0.280 56.089 55.803 0.010 0.000 0.974 194 Q CB 0.051 28.790 28.738 0.002 0.000 1.115 194 Q HN 0.407 nan 8.270 nan 0.000 0.494 195 A N 1.047 123.891 122.820 0.041 0.000 2.276 195 A HA 0.252 4.571 4.320 -0.001 0.000 0.300 195 A C -0.056 177.560 177.584 0.054 0.000 1.235 195 A CA -0.559 51.514 52.037 0.060 0.000 0.867 195 A CB 0.591 19.642 19.000 0.085 0.000 1.137 195 A HN 0.225 nan 8.150 nan 0.000 0.527 196 D N 1.168 121.598 120.400 0.050 0.000 2.216 196 D HA 0.078 4.717 4.640 -0.001 0.000 0.208 196 D C 0.160 176.486 176.300 0.043 0.000 0.960 196 D CA 1.375 55.399 54.000 0.040 0.000 0.861 196 D CB 0.370 41.192 40.800 0.037 0.000 0.985 196 D HN 0.289 nan 8.370 nan 0.000 0.493 197 V N 1.522 121.467 119.914 0.051 0.000 2.656 197 V HA 0.412 4.532 4.120 -0.001 0.000 0.307 197 V C -0.317 175.829 176.094 0.086 0.000 1.051 197 V CA -0.747 61.592 62.300 0.065 0.000 0.893 197 V CB 2.567 34.397 31.823 0.012 0.000 0.999 197 V HN -0.115 nan 8.190 nan 0.000 0.426 198 I N 4.058 124.700 120.570 0.121 0.000 2.436 198 I HA 0.563 4.732 4.170 -0.001 0.000 0.289 198 I C -0.792 175.408 176.117 0.139 0.000 1.010 198 I CA -0.844 60.534 61.300 0.130 0.000 1.098 198 I CB 2.204 40.287 38.000 0.138 0.000 1.266 198 I HN 0.268 nan 8.210 nan 0.000 0.434 199 V N 4.589 124.571 119.914 0.112 0.000 2.349 199 V HA 0.264 4.384 4.120 -0.001 0.000 0.284 199 V C 0.075 176.232 176.094 0.105 0.000 1.014 199 V CA -0.463 61.886 62.300 0.082 0.000 0.826 199 V CB 1.524 33.332 31.823 -0.026 0.000 1.009 199 V HN 0.775 nan 8.190 nan 0.000 0.431 200 S N 4.226 119.964 115.700 0.064 0.000 2.439 200 S HA 0.445 4.915 4.470 -0.001 0.000 0.282 200 S C 0.052 174.676 174.600 0.040 0.000 1.170 200 S CA -0.411 57.836 58.200 0.079 0.000 1.054 200 S CB 0.588 63.804 63.200 0.027 0.000 0.956 200 S HN 0.579 nan 8.310 nan 0.000 0.490 201 V N 6.790 126.743 119.914 0.065 0.000 2.711 201 V HA 0.362 4.482 4.120 -0.001 0.000 0.335 201 V C -0.258 175.858 176.094 0.037 0.000 1.235 201 V CA -0.426 61.896 62.300 0.036 0.000 1.250 201 V CB -0.343 31.518 31.823 0.063 0.000 1.469 201 V HN 0.693 nan 8.190 nan 0.000 0.646 202 L N 3.368 124.609 121.223 0.031 0.000 2.334 202 L HA 0.546 4.885 4.340 -0.001 0.000 0.277 202 L C -1.748 175.127 176.870 0.008 0.000 1.075 202 L CA -1.686 53.173 54.840 0.032 0.000 0.804 202 L CB 1.877 43.963 42.059 0.045 0.000 1.174 202 L HN 0.207 nan 8.230 nan 0.000 0.438 203 P HA 0.059 nan 4.420 nan 0.000 0.269 203 P C -0.930 176.375 177.300 0.009 0.000 1.209 203 P CA -0.465 62.639 63.100 0.007 0.000 0.776 203 P CB 0.840 32.548 31.700 0.013 0.000 0.876 204 A N 2.870 125.695 122.820 0.008 0.000 2.671 204 A HA 0.387 4.706 4.320 -0.001 0.000 0.306 204 A C 0.524 178.133 177.584 0.041 0.000 1.473 204 A CA 0.013 52.062 52.037 0.020 0.000 1.155 204 A CB -0.920 18.090 19.000 0.017 0.000 1.123 204 A HN 0.490 nan 8.150 nan 0.000 0.545 205 T N 0.954 115.533 114.554 0.043 0.000 2.936 205 T HA 0.301 4.650 4.350 -0.001 0.000 0.282 205 T C 1.448 176.188 174.700 0.067 0.000 1.003 205 T CA -0.523 61.603 62.100 0.043 0.000 1.005 205 T CB 1.219 70.103 68.868 0.028 0.000 1.097 205 T HN 0.592 nan 8.240 nan 0.000 0.532 206 R N 0.758 121.285 120.500 0.044 0.000 2.120 206 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 206 R C 2.108 178.433 176.300 0.043 0.000 1.123 206 R CA 1.188 57.307 56.100 0.032 0.000 0.975 206 R CB -0.112 30.181 30.300 -0.012 0.000 0.866 206 R HN 0.499 nan 8.270 nan 0.000 0.446 207 E N -0.842 119.377 120.200 0.032 0.000 2.285 207 E HA -0.062 4.287 4.350 -0.001 0.000 0.194 207 E C 1.521 178.132 176.600 0.019 0.000 0.997 207 E CA 1.559 57.973 56.400 0.022 0.000 0.845 207 E CB -0.164 29.545 29.700 0.016 0.000 0.782 207 E HN 0.483 nan 8.360 nan 0.000 0.491 208 T N -1.936 112.636 114.554 0.030 0.000 3.086 208 T HA -0.015 4.334 4.350 -0.001 0.000 0.250 208 T C 0.807 175.521 174.700 0.024 0.000 1.074 208 T CA -0.325 61.779 62.100 0.007 0.000 0.988 208 T CB -0.241 68.634 68.868 0.012 0.000 0.988 208 T HN 0.034 nan 8.240 nan 0.000 0.530 209 H N 2.555 121.616 119.070 -0.014 0.000 3.026 209 H HA 0.047 4.603 4.556 -0.001 0.000 0.289 209 H C 0.136 175.503 175.328 0.065 0.000 1.022 209 H CA 0.827 56.882 56.048 0.012 0.000 1.477 209 H CB -0.406 29.320 29.762 -0.060 0.000 1.510 209 H HN 0.576 nan 8.280 nan 0.000 0.535 210 H N 3.966 122.918 119.070 -0.196 0.000 2.770 210 H HA -0.207 4.348 4.556 -0.001 0.000 0.309 210 H C 1.584 176.770 175.328 -0.237 0.000 1.206 210 H CA 0.280 56.245 56.048 -0.137 0.000 1.147 210 H CB -0.658 29.099 29.762 -0.007 0.000 1.422 210 H HN 0.653 nan 8.280 nan 0.000 0.420 211 L N -0.521 120.561 121.223 -0.235 0.000 1.997 211 L HA -0.207 4.133 4.340 -0.001 0.000 0.216 211 L C 1.184 177.289 176.870 -1.275 0.000 1.074 211 L CA 1.766 56.180 54.840 -0.709 0.000 0.763 211 L CB -0.232 41.455 42.059 -0.621 0.000 0.890 211 L HN 0.175 nan 8.230 nan 0.000 0.434 212 F N 0.148 119.765 119.950 -0.555 0.000 2.619 212 F HA 0.080 4.606 4.527 -0.002 0.000 0.350 212 F C 0.856 176.495 175.800 -0.269 0.000 1.259 212 F CA 0.038 57.800 58.000 -0.397 0.000 1.204 212 F CB -0.106 38.770 39.000 -0.206 0.000 1.556 212 F HN -0.170 nan 8.300 nan 0.000 0.650 213 T N 1.593 116.027 114.554 -0.200 0.000 2.909 213 T HA 0.462 4.811 4.350 -0.001 0.000 0.289 213 T C 1.315 176.053 174.700 0.062 0.000 1.005 213 T CA 0.211 62.285 62.100 -0.043 0.000 1.084 213 T CB 1.043 69.916 68.868 0.008 0.000 0.975 213 T HN 0.709 nan 8.240 nan 0.000 0.509 214 A N 4.171 127.021 122.820 0.051 0.000 2.028 214 A HA -0.270 4.050 4.320 -0.001 0.000 0.296 214 A C 2.141 179.775 177.584 0.083 0.000 3.464 214 A CA 3.321 55.395 52.037 0.062 0.000 1.008 214 A CB -1.491 17.558 19.000 0.081 0.000 0.658 214 A HN 0.838 nan 8.150 nan 0.000 0.482 215 S N -2.798 112.982 115.700 0.134 0.000 3.472 215 S HA 0.138 4.607 4.470 -0.001 0.000 0.247 215 S C 1.546 176.321 174.600 0.291 0.000 1.084 215 S CA 0.455 58.750 58.200 0.158 0.000 0.795 215 S CB -0.142 63.160 63.200 0.170 0.000 0.892 215 S HN 0.620 nan 8.310 nan 0.000 0.513 216 R N 1.559 122.227 120.500 0.279 0.000 2.189 216 R HA -0.180 4.159 4.340 -0.001 0.000 0.252 216 R C 1.703 178.142 176.300 0.231 0.000 1.134 216 R CA 2.207 58.450 56.100 0.239 0.000 0.954 216 R CB -0.926 29.476 30.300 0.170 0.000 0.890 216 R HN 0.309 nan 8.270 nan 0.000 0.443 217 F N 1.264 121.257 119.950 0.072 0.000 2.084 217 F HA -0.125 4.401 4.527 -0.002 0.000 0.296 217 F C 2.537 178.384 175.800 0.078 0.000 1.111 217 F CA 1.398 59.417 58.000 0.031 0.000 1.224 217 F CB -0.047 38.923 39.000 -0.051 0.000 0.991 217 F HN -0.031 nan 8.300 nan 0.000 0.471 218 E N -0.615 119.746 120.200 0.269 0.000 2.267 218 E HA -0.205 4.144 4.350 -0.001 0.000 0.197 218 E C 0.424 177.026 176.600 0.003 0.000 0.998 218 E CA 0.874 57.349 56.400 0.125 0.000 0.830 218 E CB -0.951 28.771 29.700 0.036 0.000 0.751 218 E HN 0.525 nan 8.360 nan 0.000 0.491 219 H N -0.582 118.525 119.070 0.061 0.000 4.417 219 H HA 0.037 4.592 4.556 -0.001 0.000 0.193 219 H C -0.332 174.995 175.328 -0.001 0.000 1.400 219 H CA 0.157 56.216 56.048 0.018 0.000 1.460 219 H CB -0.467 29.294 29.762 -0.001 0.000 1.732 219 H HN -0.050 nan 8.280 nan 0.000 0.807 220 C N 3.210 122.555 119.300 0.074 0.000 3.166 220 C HA 0.256 4.715 4.460 -0.001 0.000 0.277 220 C C -1.103 173.915 174.990 0.046 0.000 0.984 220 C CA -0.553 58.497 59.018 0.054 0.000 1.142 220 C CB -1.502 26.266 27.740 0.046 0.000 1.721 220 C HN 0.918 nan 8.230 nan 0.000 0.628 221 K N 2.924 123.342 120.400 0.031 0.000 2.954 221 K HA -0.078 4.242 4.320 -0.001 0.000 0.971 221 K C -2.175 174.432 176.600 0.011 0.000 1.507 221 K CA 0.149 56.450 56.287 0.022 0.000 1.220 221 K CB 0.109 32.625 32.500 0.027 0.000 3.366 221 K HN 0.369 nan 8.250 nan 0.000 0.111 222 P HA -0.154 nan 4.420 nan 0.000 0.215 222 P C 0.860 178.156 177.300 -0.008 0.000 1.153 222 P CA 1.987 65.086 63.100 -0.003 0.000 0.853 222 P CB 0.232 31.933 31.700 0.001 0.000 0.788 223 G N -1.390 107.408 108.800 -0.002 0.000 3.575 223 G HA2 0.457 4.416 3.960 -0.001 0.000 0.273 223 G HA3 0.457 4.416 3.960 -0.001 0.000 0.273 223 G C 0.393 175.290 174.900 -0.005 0.000 1.053 223 G CA 0.173 45.269 45.100 -0.006 0.000 0.803 223 G HN 0.458 nan 8.290 nan 0.000 0.528 224 A N 0.362 123.181 122.820 -0.002 0.000 2.386 224 A HA 0.690 5.009 4.320 -0.001 0.000 0.248 224 A C -0.276 177.295 177.584 -0.021 0.000 1.082 224 A CA -0.027 52.013 52.037 0.005 0.000 0.789 224 A CB 0.432 19.446 19.000 0.024 0.000 1.025 224 A HN 0.285 nan 8.150 nan 0.000 0.490 225 I N 1.733 122.295 120.570 -0.013 0.000 2.389 225 I HA 0.301 4.470 4.170 -0.001 0.000 0.288 225 I C -0.777 175.315 176.117 -0.042 0.000 0.999 225 I CA -0.558 60.703 61.300 -0.065 0.000 1.129 225 I CB 1.676 39.651 38.000 -0.041 0.000 1.288 225 I HN 0.551 nan 8.210 nan 0.000 0.444 226 L N 7.629 128.760 121.223 -0.153 0.000 2.296 226 L HA 0.580 4.920 4.340 -0.001 0.000 0.286 226 L C -1.410 175.303 176.870 -0.262 0.000 1.023 226 L CA 0.125 54.869 54.840 -0.161 0.000 0.812 226 L CB 0.780 42.676 42.059 -0.271 0.000 1.223 226 L HN 0.269 nan 8.230 nan 0.000 0.421 227 F N 3.797 123.626 119.950 -0.201 0.000 2.421 227 F HA 0.449 4.977 4.527 0.001 0.000 0.337 227 F C 0.342 176.003 175.800 -0.231 0.000 1.105 227 F CA -0.408 57.486 58.000 -0.177 0.000 1.049 227 F CB 1.474 40.422 39.000 -0.086 0.000 1.139 227 F HN 0.531 nan 8.300 nan 0.000 0.479 228 N N 2.187 120.819 118.700 -0.113 0.000 2.483 228 N HA 0.375 5.114 4.740 -0.001 0.000 0.267 228 N C -0.244 175.149 175.510 -0.195 0.000 0.998 228 N CA -0.469 52.467 53.050 -0.191 0.000 0.918 228 N CB 1.592 39.885 38.487 -0.324 0.000 1.215 228 N HN 0.424 nan 8.380 nan 0.000 0.500 229 V N 1.053 120.887 119.914 -0.134 0.000 3.346 229 V HA 0.566 4.685 4.120 -0.001 0.000 0.309 229 V C 1.174 177.158 176.094 -0.183 0.000 1.457 229 V CA 0.497 62.685 62.300 -0.186 0.000 1.069 229 V CB 0.374 32.119 31.823 -0.131 0.000 0.944 229 V HN 0.429 nan 8.190 nan 0.000 0.449 230 G N 1.372 110.079 108.800 -0.154 0.000 2.583 230 G HA2 0.287 4.247 3.960 -0.001 0.000 0.215 230 G HA3 0.287 4.247 3.960 -0.001 0.000 0.215 230 G C 0.453 175.254 174.900 -0.166 0.000 1.481 230 G CA -0.009 45.017 45.100 -0.122 0.000 0.948 230 G HN 0.424 nan 8.290 nan 0.000 0.511 231 R N -0.561 119.842 120.500 -0.162 0.000 2.771 231 R HA 0.382 4.722 4.340 -0.001 0.000 0.274 231 R C 1.162 177.335 176.300 -0.212 0.000 0.987 231 R CA -0.244 55.748 56.100 -0.180 0.000 0.908 231 R CB 1.027 31.268 30.300 -0.099 0.000 1.213 231 R HN 0.360 nan 8.270 nan 0.000 0.468 232 G N 1.184 109.844 108.800 -0.233 0.000 2.517 232 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.222 232 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.222 232 G C 0.944 175.736 174.900 -0.180 0.000 1.109 232 G CA 0.941 45.904 45.100 -0.228 0.000 0.746 232 G HN 0.685 nan 8.290 nan 0.000 0.576 233 N N 0.553 119.163 118.700 -0.151 0.000 2.348 233 N HA -0.070 4.670 4.740 -0.001 0.000 0.185 233 N C 2.445 177.840 175.510 -0.192 0.000 1.019 233 N CA 0.543 53.476 53.050 -0.195 0.000 0.880 233 N CB -0.120 38.261 38.487 -0.178 0.000 0.965 233 N HN 0.393 nan 8.380 nan 0.000 0.437 234 A N 0.519 123.263 122.820 -0.127 0.000 2.067 234 A HA 0.020 4.340 4.320 -0.001 0.000 0.219 234 A C 0.893 178.460 177.584 -0.028 0.000 1.158 234 A CA 0.832 52.845 52.037 -0.040 0.000 0.661 234 A CB 0.006 19.020 19.000 0.025 0.000 0.801 234 A HN 0.172 nan 8.150 nan 0.000 0.452 235 I N 0.192 120.667 120.570 -0.159 0.000 2.466 235 I HA 0.167 4.337 4.170 -0.001 0.000 0.289 235 I C -0.467 175.385 176.117 -0.441 0.000 1.026 235 I CA -0.719 60.458 61.300 -0.205 0.000 1.078 235 I CB 1.696 39.574 38.000 -0.204 0.000 1.249 235 I HN 0.139 nan 8.210 nan 0.000 0.429 236 N N 6.007 124.358 118.700 -0.581 0.000 2.405 236 N HA 0.059 4.798 4.740 -0.001 0.000 0.260 236 N C 0.630 175.982 175.510 -0.264 0.000 1.152 236 N CA 0.283 52.943 53.050 -0.651 0.000 0.948 236 N CB 1.044 39.225 38.487 -0.511 0.000 1.111 236 N HN 0.648 nan 8.380 nan 0.000 0.485 237 E N 2.544 122.630 120.200 -0.190 0.000 2.106 237 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 237 E C 1.714 178.274 176.600 -0.068 0.000 0.984 237 E CA 1.102 57.440 56.400 -0.104 0.000 0.806 237 E CB -0.040 29.625 29.700 -0.059 0.000 0.750 237 E HN 0.811 nan 8.360 nan 0.000 0.458 238 G N 1.444 110.214 108.800 -0.050 0.000 2.442 238 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.219 238 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.219 238 G C 1.157 176.043 174.900 -0.023 0.000 1.141 238 G CA 1.049 46.136 45.100 -0.022 0.000 0.763 238 G HN 0.164 nan 8.290 nan 0.000 0.554 239 D N -0.216 120.165 120.400 -0.032 0.000 2.327 239 D HA 0.014 4.654 4.640 -0.001 0.000 0.205 239 D C 2.381 178.664 176.300 -0.027 0.000 0.989 239 D CA 0.019 54.008 54.000 -0.018 0.000 0.873 239 D CB 0.098 40.898 40.800 0.000 0.000 0.955 239 D HN 0.275 nan 8.370 nan 0.000 0.515 240 L N 1.048 122.242 121.223 -0.049 0.000 2.042 240 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 240 L C 2.120 178.957 176.870 -0.056 0.000 1.076 240 L CA 1.397 56.202 54.840 -0.059 0.000 0.749 240 L CB -0.754 41.249 42.059 -0.093 0.000 0.893 240 L HN -0.058 nan 8.230 nan 0.000 0.432 241 L N -0.840 120.353 121.223 -0.050 0.000 1.990 241 L HA -0.276 4.064 4.340 -0.001 0.000 0.213 241 L C 2.397 179.245 176.870 -0.035 0.000 1.072 241 L CA 2.366 57.181 54.840 -0.041 0.000 0.755 241 L CB -0.665 41.375 42.059 -0.031 0.000 0.889 241 L HN 0.359 nan 8.230 nan 0.000 0.432 242 T N -0.611 113.925 114.554 -0.029 0.000 2.788 242 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 242 T C 1.869 176.545 174.700 -0.040 0.000 1.044 242 T CA 1.097 63.181 62.100 -0.026 0.000 1.139 242 T CB -0.382 68.477 68.868 -0.016 0.000 0.867 242 T HN 0.505 nan 8.240 nan 0.000 0.454 243 A N 1.426 124.217 122.820 -0.048 0.000 1.892 243 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 243 A C 2.276 179.825 177.584 -0.058 0.000 1.188 243 A CA 1.389 53.388 52.037 -0.063 0.000 0.631 243 A CB -0.898 18.072 19.000 -0.050 0.000 0.822 243 A HN 0.493 nan 8.150 nan 0.000 0.447 244 L N -1.590 119.600 121.223 -0.054 0.000 2.217 244 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 244 L C 2.760 179.603 176.870 -0.044 0.000 1.107 244 L CA 1.027 55.834 54.840 -0.055 0.000 0.783 244 L CB -0.325 41.697 42.059 -0.062 0.000 0.919 244 L HN 0.328 nan 8.230 nan 0.000 0.442 245 R N -0.629 119.848 120.500 -0.038 0.000 2.193 245 R HA -0.045 4.294 4.340 -0.001 0.000 0.213 245 R C 1.498 177.782 176.300 -0.027 0.000 1.055 245 R CA 1.494 57.576 56.100 -0.029 0.000 0.995 245 R CB -0.024 30.263 30.300 -0.022 0.000 0.893 245 R HN 0.387 nan 8.270 nan 0.000 0.459 246 T N -3.925 110.609 114.554 -0.033 0.000 3.182 246 T HA 0.264 4.614 4.350 -0.001 0.000 0.277 246 T C 0.935 175.615 174.700 -0.034 0.000 1.013 246 T CA 0.165 62.247 62.100 -0.030 0.000 0.900 246 T CB 1.151 70.001 68.868 -0.030 0.000 1.098 246 T HN 0.261 nan 8.240 nan 0.000 0.543 247 G N 1.712 110.490 108.800 -0.036 0.000 2.176 247 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 247 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 247 G C 0.695 175.571 174.900 -0.040 0.000 1.024 247 G CA 0.449 45.529 45.100 -0.033 0.000 0.755 247 G HN 0.533 nan 8.290 nan 0.000 0.507 248 K N -1.399 118.965 120.400 -0.060 0.000 2.305 248 K HA 0.492 4.811 4.320 -0.001 0.000 0.199 248 K C 0.654 177.225 176.600 -0.048 0.000 1.047 248 K CA 0.615 56.854 56.287 -0.081 0.000 0.976 248 K CB 0.086 32.497 32.500 -0.147 0.000 0.765 248 K HN 0.571 nan 8.250 nan 0.000 0.474 249 L N -2.202 118.996 121.223 -0.043 0.000 2.466 249 L HA 0.461 4.800 4.340 -0.001 0.000 0.258 249 L C 0.661 177.503 176.870 -0.046 0.000 0.973 249 L CA -0.244 54.574 54.840 -0.036 0.000 0.826 249 L CB 1.750 43.783 42.059 -0.043 0.000 1.372 249 L HN 0.012 nan 8.230 nan 0.000 0.409 250 G N 3.403 112.176 108.800 -0.046 0.000 2.404 250 G HA2 0.176 4.135 3.960 -0.001 0.000 0.213 250 G HA3 0.176 4.135 3.960 -0.001 0.000 0.213 250 G C 0.321 175.177 174.900 -0.072 0.000 1.189 250 G CA 0.395 45.465 45.100 -0.050 0.000 0.796 250 G HN 0.392 nan 8.290 nan 0.000 0.532 251 M N -0.694 118.846 119.600 -0.099 0.000 2.578 251 M HA 0.616 5.096 4.480 -0.001 0.000 0.276 251 M C -1.640 174.544 176.300 -0.193 0.000 1.245 251 M CA -0.725 54.492 55.300 -0.138 0.000 0.871 251 M CB 2.128 34.638 32.600 -0.149 0.000 1.722 251 M HN 0.125 nan 8.290 nan 0.000 0.473 252 A N 1.679 124.364 122.820 -0.225 0.000 2.371 252 A HA 0.837 5.157 4.320 -0.001 0.000 0.311 252 A C -1.227 176.134 177.584 -0.372 0.000 1.068 252 A CA -0.619 51.240 52.037 -0.297 0.000 0.744 252 A CB 1.535 20.395 19.000 -0.233 0.000 1.239 252 A HN 0.521 nan 8.150 nan 0.000 0.435 253 V N 3.518 123.101 119.914 -0.552 0.000 2.407 253 V HA 0.440 4.559 4.120 -0.001 0.000 0.291 253 V C -0.574 175.281 176.094 -0.399 0.000 1.018 253 V CA -0.190 61.762 62.300 -0.580 0.000 0.842 253 V CB 0.977 32.147 31.823 -1.089 0.000 0.996 253 V HN 0.734 nan 8.190 nan 0.000 0.426 254 L N 3.639 124.693 121.223 -0.281 0.000 2.349 254 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 254 L C 0.456 177.112 176.870 -0.356 0.000 0.996 254 L CA -0.377 54.230 54.840 -0.389 0.000 0.825 254 L CB 2.119 43.864 42.059 -0.524 0.000 1.243 254 L HN 0.542 nan 8.230 nan 0.000 0.412 255 D N 1.564 121.723 120.400 -0.403 0.000 2.392 255 D HA 0.088 4.727 4.640 -0.001 0.000 0.206 255 D C 0.016 175.999 176.300 -0.529 0.000 1.046 255 D CA 0.390 54.217 54.000 -0.287 0.000 0.865 255 D CB 0.836 41.448 40.800 -0.313 0.000 0.969 255 D HN 0.246 nan 8.370 nan 0.000 0.509 256 V N -2.375 116.948 119.914 -0.985 0.000 2.962 256 V HA 0.758 4.877 4.120 -0.001 0.000 0.313 256 V C -0.976 174.361 176.094 -1.263 0.000 1.099 256 V CA -0.986 60.741 62.300 -0.956 0.000 0.971 256 V CB 1.753 33.126 31.823 -0.751 0.000 1.028 256 V HN -0.124 nan 8.190 nan 0.000 0.430 257 F N -0.176 119.619 119.950 -0.258 0.000 2.645 257 F HA 0.561 5.088 4.527 -0.000 0.000 0.310 257 F C 1.172 176.891 175.800 -0.135 0.000 1.102 257 F CA -0.708 57.177 58.000 -0.192 0.000 0.952 257 F CB 2.188 41.075 39.000 -0.189 0.000 1.326 257 F HN 0.647 nan 8.300 nan 0.000 0.456 258 E N 0.063 120.310 120.200 0.078 0.000 2.118 258 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 258 E C 0.162 176.802 176.600 0.067 0.000 0.992 258 E CA 1.382 57.809 56.400 0.045 0.000 0.804 258 E CB 0.170 29.896 29.700 0.043 0.000 0.741 258 E HN 0.442 nan 8.360 nan 0.000 0.458 259 Q N 0.360 120.210 119.800 0.084 0.000 2.321 259 Q HA 0.167 4.506 4.340 -0.001 0.000 0.270 259 Q C -1.848 174.195 176.000 0.072 0.000 1.032 259 Q CA -0.516 55.327 55.803 0.067 0.000 0.784 259 Q CB 1.335 30.099 28.738 0.044 0.000 1.264 259 Q HN 0.031 nan 8.270 nan 0.000 0.448 260 E N 3.726 123.978 120.200 0.087 0.000 2.293 260 E HA 0.602 4.951 4.350 -0.001 0.000 0.270 260 E C -2.174 174.482 176.600 0.093 0.000 0.879 260 E CA -2.193 54.264 56.400 0.096 0.000 0.756 260 E CB 0.945 30.741 29.700 0.161 0.000 1.208 260 E HN 0.498 nan 8.360 nan 0.000 0.428 261 P HA 0.016 nan 4.420 nan 0.000 0.267 261 P C -0.407 176.915 177.300 0.035 0.000 1.200 261 P CA -0.612 62.537 63.100 0.082 0.000 0.772 261 P CB 0.459 32.220 31.700 0.101 0.000 0.855 262 L N 5.069 126.246 121.223 -0.077 0.000 2.615 262 L HA 0.139 4.478 4.340 -0.001 0.000 0.271 262 L C -2.086 174.851 176.870 0.111 0.000 1.183 262 L CA -1.254 53.461 54.840 -0.210 0.000 0.933 262 L CB -0.844 40.707 42.059 -0.846 0.000 1.199 262 L HN 0.281 nan 8.230 nan 0.000 0.487 263 P HA -0.000 nan 4.420 nan 0.000 0.265 263 P C 0.114 177.608 177.300 0.325 0.000 1.187 263 P CA 0.302 63.496 63.100 0.157 0.000 0.766 263 P CB 0.640 32.395 31.700 0.090 0.000 0.820 264 A N 2.962 125.876 122.820 0.156 0.000 2.186 264 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 264 A C 1.668 179.258 177.584 0.010 0.000 1.159 264 A CA 1.519 53.526 52.037 -0.049 0.000 0.680 264 A CB -0.846 18.050 19.000 -0.173 0.000 0.787 264 A HN 0.465 nan 8.150 nan 0.000 0.467 265 D N -0.075 120.386 120.400 0.102 0.000 2.183 265 D HA -0.024 4.616 4.640 -0.001 0.000 0.203 265 D C 1.068 177.459 176.300 0.152 0.000 0.969 265 D CA 0.787 54.840 54.000 0.089 0.000 0.842 265 D CB -0.327 40.511 40.800 0.062 0.000 0.957 265 D HN 0.327 nan 8.370 nan 0.000 0.484 266 S N 0.968 116.814 115.700 0.242 0.000 2.563 266 S HA -0.004 4.465 4.470 -0.001 0.000 0.294 266 S C -1.649 173.048 174.600 0.161 0.000 1.279 266 S CA -1.118 57.164 58.200 0.138 0.000 1.069 266 S CB 1.202 64.372 63.200 -0.049 0.000 0.828 266 S HN -0.121 nan 8.310 nan 0.000 0.497 267 P HA -0.010 nan 4.420 nan 0.000 0.226 267 P C 1.276 178.593 177.300 0.029 0.000 1.153 267 P CA 0.652 63.784 63.100 0.054 0.000 0.777 267 P CB 0.044 31.757 31.700 0.022 0.000 0.794 268 L N -2.434 118.762 121.223 -0.046 0.000 2.012 268 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 268 L C 2.293 179.109 176.870 -0.090 0.000 1.073 268 L CA 1.811 56.577 54.840 -0.125 0.000 0.748 268 L CB -1.155 40.747 42.059 -0.262 0.000 0.891 268 L HN 0.059 nan 8.230 nan 0.000 0.431 269 W N 0.217 121.471 121.300 -0.077 0.000 2.304 269 W HA -0.204 4.456 4.660 -0.001 0.000 0.315 269 W C 2.499 178.989 176.519 -0.048 0.000 1.233 269 W CA 1.201 58.503 57.345 -0.071 0.000 1.261 269 W CB -0.826 28.588 29.460 -0.076 0.000 1.150 269 W HN 0.157 nan 8.180 nan 0.000 0.494 270 G N -1.125 107.791 108.800 0.193 0.000 2.712 270 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.212 270 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.212 270 G C 0.500 175.429 174.900 0.049 0.000 1.142 270 G CA -0.216 44.944 45.100 0.101 0.000 0.789 270 G HN 0.013 nan 8.290 nan 0.000 0.535 271 Q N 1.092 120.910 119.800 0.029 0.000 2.262 271 Q HA 0.221 4.560 4.340 -0.001 0.000 0.272 271 Q C -1.451 174.544 176.000 -0.009 0.000 1.076 271 Q CA -1.849 53.953 55.803 -0.001 0.000 0.905 271 Q CB 1.562 30.287 28.738 -0.021 0.000 1.182 271 Q HN 0.045 nan 8.270 nan 0.000 0.390 272 P HA -0.115 nan 4.420 nan 0.000 0.218 272 P C -0.312 176.967 177.300 -0.036 0.000 1.148 272 P CA 1.144 64.232 63.100 -0.021 0.000 0.822 272 P CB 0.237 31.922 31.700 -0.024 0.000 0.784 273 N N -0.845 117.827 118.700 -0.047 0.000 2.380 273 N HA 0.104 4.844 4.740 -0.001 0.000 0.255 273 N C -0.439 175.020 175.510 -0.085 0.000 1.158 273 N CA -0.133 52.877 53.050 -0.066 0.000 0.878 273 N CB -0.423 38.024 38.487 -0.066 0.000 1.138 273 N HN 0.167 nan 8.380 nan 0.000 0.509 274 L N 0.443 121.622 121.223 -0.074 0.000 2.356 274 L HA 0.595 4.935 4.340 -0.001 0.000 0.277 274 L C -1.188 175.637 176.870 -0.076 0.000 0.996 274 L CA -0.849 53.936 54.840 -0.092 0.000 0.822 274 L CB 1.703 43.717 42.059 -0.075 0.000 1.256 274 L HN -0.034 nan 8.230 nan 0.000 0.413 275 I N 5.365 125.870 120.570 -0.108 0.000 2.441 275 I HA 0.431 4.601 4.170 -0.001 0.000 0.295 275 I C -0.642 175.442 176.117 -0.055 0.000 0.994 275 I CA -0.513 60.745 61.300 -0.068 0.000 1.144 275 I CB 2.148 40.098 38.000 -0.083 0.000 1.314 275 I HN 0.486 nan 8.210 nan 0.000 0.445 276 I N 4.877 125.454 120.570 0.012 0.000 2.465 276 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 276 I C -0.210 175.983 176.117 0.125 0.000 1.014 276 I CA -0.320 61.014 61.300 0.056 0.000 1.093 276 I CB 2.245 40.147 38.000 -0.164 0.000 1.267 276 I HN 0.558 nan 8.210 nan 0.000 0.431 277 T N 2.800 117.470 114.554 0.194 0.000 2.887 277 T HA 0.522 4.871 4.350 -0.001 0.000 0.288 277 T C -2.683 172.166 174.700 0.247 0.000 1.021 277 T CA -2.276 59.967 62.100 0.239 0.000 1.000 277 T CB 2.011 71.086 68.868 0.346 0.000 1.034 277 T HN 0.297 nan 8.240 nan 0.000 0.467 278 P HA 0.173 nan 4.420 nan 0.000 0.220 278 P C 0.064 177.509 177.300 0.240 0.000 1.806 278 P CA 0.052 63.281 63.100 0.216 0.000 0.976 278 P CB -1.252 30.558 31.700 0.184 0.000 1.952 279 H N 2.529 121.652 119.070 0.089 0.000 2.592 279 H HA -0.193 4.362 4.556 -0.001 0.000 0.323 279 H C 0.030 175.329 175.328 -0.049 0.000 1.117 279 H CA 0.312 56.345 56.048 -0.025 0.000 1.120 279 H CB -1.068 28.676 29.762 -0.030 0.000 1.561 279 H HN 0.390 nan 8.280 nan 0.000 0.409 280 N N -0.659 118.108 118.700 0.111 0.000 2.307 280 N HA -0.010 4.730 4.740 -0.001 0.000 0.248 280 N C 1.019 176.568 175.510 0.066 0.000 1.322 280 N CA 0.214 53.317 53.050 0.088 0.000 0.861 280 N CB -0.051 38.516 38.487 0.133 0.000 1.303 280 N HN 0.276 nan 8.380 nan 0.000 0.498 281 S N -0.330 115.286 115.700 -0.141 0.000 2.399 281 S HA 0.165 4.635 4.470 -0.001 0.000 0.231 281 S C 0.921 175.501 174.600 -0.034 0.000 1.022 281 S CA 0.649 58.609 58.200 -0.400 0.000 0.983 281 S CB -0.136 62.352 63.200 -1.186 0.000 0.803 281 S HN 0.554 nan 8.310 nan 0.000 0.480 282 A N 0.103 122.931 122.820 0.013 0.000 2.876 282 A HA 0.541 4.861 4.320 -0.001 0.000 0.309 282 A C -0.779 176.943 177.584 0.230 0.000 1.168 282 A CA -0.688 51.466 52.037 0.195 0.000 0.762 282 A CB -0.098 19.005 19.000 0.172 0.000 1.262 282 A HN 0.419 nan 8.150 nan 0.000 0.435 283 Y N 1.780 122.185 120.300 0.175 0.000 2.550 283 Y HA 0.243 4.792 4.550 -0.001 0.000 0.343 283 Y C 0.759 176.769 175.900 0.182 0.000 1.245 283 Y CA 1.079 59.173 58.100 -0.010 0.000 1.462 283 Y CB 0.771 39.006 38.460 -0.376 0.000 1.340 283 Y HN 0.496 nan 8.280 nan 0.000 0.604 284 S N 6.420 121.775 115.700 -0.576 0.000 2.409 284 S HA 0.250 4.719 4.470 -0.001 0.000 0.308 284 S C -0.942 173.499 174.600 -0.265 0.000 1.080 284 S CA -0.467 57.662 58.200 -0.118 0.000 1.081 284 S CB -0.659 62.537 63.200 -0.006 0.000 1.009 284 S HN 0.444 nan 8.310 nan 0.000 0.502 285 F N 4.006 124.008 119.950 0.086 0.000 2.456 285 F HA 0.273 4.800 4.527 0.000 0.000 0.358 285 F C -1.320 174.475 175.800 -0.008 0.000 1.095 285 F CA -1.903 56.190 58.000 0.155 0.000 1.216 285 F CB 0.695 39.784 39.000 0.149 0.000 1.125 285 F HN 0.398 nan 8.300 nan 0.000 0.549 286 P HA -0.131 nan 4.420 nan 0.000 0.217 286 P C 0.758 177.927 177.300 -0.217 0.000 1.150 286 P CA 1.364 64.212 63.100 -0.420 0.000 0.832 286 P CB 0.182 31.117 31.700 -1.275 0.000 0.787 287 D N -0.742 119.549 120.400 -0.182 0.000 2.133 287 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 287 D C 1.470 177.794 176.300 0.040 0.000 0.997 287 D CA 1.288 55.267 54.000 -0.035 0.000 0.840 287 D CB -0.466 40.356 40.800 0.035 0.000 0.947 287 D HN 0.174 nan 8.370 nan 0.000 0.452 288 D N -0.608 119.832 120.400 0.066 0.000 2.183 288 D HA -0.027 4.613 4.640 -0.001 0.000 0.205 288 D C 2.175 178.520 176.300 0.076 0.000 0.962 288 D CA 0.271 54.301 54.000 0.050 0.000 0.849 288 D CB -0.112 40.693 40.800 0.009 0.000 0.978 288 D HN 0.084 nan 8.370 nan 0.000 0.488 289 V N 1.415 121.406 119.914 0.128 0.000 2.427 289 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 289 V C 2.498 178.722 176.094 0.217 0.000 1.051 289 V CA 1.661 64.064 62.300 0.173 0.000 1.048 289 V CB -0.713 31.255 31.823 0.242 0.000 0.666 289 V HN 0.160 nan 8.190 nan 0.000 0.456 290 A N -0.777 122.199 122.820 0.259 0.000 1.933 290 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 290 A C 2.248 179.975 177.584 0.238 0.000 1.175 290 A CA 2.002 54.189 52.037 0.251 0.000 0.628 290 A CB -0.503 18.623 19.000 0.210 0.000 0.814 290 A HN 0.592 nan 8.150 nan 0.000 0.444 291 Q N -0.391 119.509 119.800 0.166 0.000 2.084 291 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 291 Q C 1.932 178.020 176.000 0.147 0.000 0.978 291 Q CA 1.648 57.532 55.803 0.136 0.000 0.844 291 Q CB -0.236 28.552 28.738 0.084 0.000 0.898 291 Q HN 0.728 nan 8.270 nan 0.000 0.426 292 I N 0.083 120.744 120.570 0.151 0.000 2.226 292 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 292 I C 2.135 178.386 176.117 0.224 0.000 1.100 292 I CA 1.040 62.431 61.300 0.152 0.000 1.374 292 I CB -0.312 37.768 38.000 0.134 0.000 1.057 292 I HN 0.271 nan 8.210 nan 0.000 0.413 293 F N 1.261 121.304 119.950 0.155 0.000 2.075 293 F HA -0.222 4.304 4.527 -0.001 0.000 0.297 293 F C 2.367 178.353 175.800 0.309 0.000 1.113 293 F CA 1.754 59.893 58.000 0.231 0.000 1.218 293 F CB -0.378 38.656 39.000 0.056 0.000 0.984 293 F HN -0.245 nan 8.300 nan 0.000 0.472 294 V N 1.026 121.114 119.914 0.290 0.000 2.407 294 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 294 V C 2.478 178.654 176.094 0.136 0.000 1.055 294 V CA 2.129 64.552 62.300 0.206 0.000 1.049 294 V CB -0.693 31.269 31.823 0.232 0.000 0.662 294 V HN 0.298 nan 8.190 nan 0.000 0.455 295 R N 0.027 120.589 120.500 0.103 0.000 2.075 295 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 295 R C 2.237 178.534 176.300 -0.005 0.000 1.126 295 R CA 1.503 57.635 56.100 0.054 0.000 0.963 295 R CB -0.423 29.904 30.300 0.045 0.000 0.858 295 R HN 0.465 nan 8.270 nan 0.000 0.435 296 N N 0.259 118.942 118.700 -0.029 0.000 2.244 296 N HA -0.180 4.560 4.740 -0.001 0.000 0.183 296 N C 1.478 176.779 175.510 -0.349 0.000 1.016 296 N CA 1.012 53.941 53.050 -0.203 0.000 0.866 296 N CB -0.269 38.129 38.487 -0.147 0.000 0.980 296 N HN 0.249 nan 8.380 nan 0.000 0.430 297 Y N 1.609 121.733 120.300 -0.293 0.000 2.145 297 Y HA -0.147 4.402 4.550 -0.001 0.000 0.286 297 Y C 2.043 177.932 175.900 -0.018 0.000 1.145 297 Y CA 1.284 59.296 58.100 -0.146 0.000 1.148 297 Y CB -0.243 38.116 38.460 -0.169 0.000 0.981 297 Y HN -0.069 nan 8.280 nan 0.000 0.507 298 I N 0.641 121.212 120.570 0.002 0.000 2.194 298 I HA -0.326 3.844 4.170 -0.001 0.000 0.246 298 I C 2.369 178.400 176.117 -0.142 0.000 1.093 298 I CA 1.661 62.924 61.300 -0.062 0.000 1.355 298 I CB -1.418 36.596 38.000 0.024 0.000 1.046 298 I HN 0.297 nan 8.210 nan 0.000 0.413 299 R N -0.165 120.248 120.500 -0.146 0.000 2.066 299 R HA -0.177 4.162 4.340 -0.001 0.000 0.232 299 R C 2.323 178.500 176.300 -0.206 0.000 1.131 299 R CA 1.360 57.362 56.100 -0.164 0.000 0.955 299 R CB -0.647 29.555 30.300 -0.163 0.000 0.851 299 R HN 0.227 nan 8.270 nan 0.000 0.432 300 F N 2.244 121.928 119.950 -0.444 0.000 2.095 300 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 300 F C 1.957 177.563 175.800 -0.324 0.000 1.104 300 F CA 1.672 59.404 58.000 -0.447 0.000 1.232 300 F CB -0.229 38.401 39.000 -0.617 0.000 0.987 300 F HN -0.012 nan 8.300 nan 0.000 0.475 301 I N -2.501 117.778 120.570 -0.486 0.000 3.111 301 I HA -0.041 4.129 4.170 -0.001 0.000 0.272 301 I C 0.770 176.679 176.117 -0.347 0.000 1.268 301 I CA 1.130 62.131 61.300 -0.498 0.000 1.467 301 I CB -0.623 37.122 38.000 -0.425 0.000 1.087 301 I HN -0.048 nan 8.210 nan 0.000 0.467 302 D N 1.699 121.928 120.400 -0.284 0.000 2.339 302 D HA 0.166 4.805 4.640 -0.001 0.000 0.217 302 D C 1.777 177.954 176.300 -0.206 0.000 1.050 302 D CA 0.969 54.848 54.000 -0.201 0.000 0.856 302 D CB 0.617 41.331 40.800 -0.143 0.000 0.922 302 D HN 0.562 nan 8.370 nan 0.000 0.518 303 G N 1.189 109.821 108.800 -0.279 0.000 2.153 303 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.252 303 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.252 303 G C 0.281 175.083 174.900 -0.163 0.000 0.994 303 G CA 0.105 45.065 45.100 -0.233 0.000 0.698 303 G HN 0.355 nan 8.290 nan 0.000 0.521 304 Q N 0.120 119.826 119.800 -0.157 0.000 2.221 304 Q HA 0.452 4.791 4.340 -0.001 0.000 0.242 304 Q C -2.313 173.616 176.000 -0.117 0.000 0.940 304 Q CA -1.918 53.814 55.803 -0.119 0.000 0.896 304 Q CB 0.876 29.551 28.738 -0.105 0.000 1.226 304 Q HN 0.150 nan 8.270 nan 0.000 0.463 305 P HA -0.021 nan 4.420 nan 0.000 0.265 305 P C -0.856 176.374 177.300 -0.116 0.000 1.193 305 P CA 0.414 63.459 63.100 -0.090 0.000 0.765 305 P CB 0.339 31.999 31.700 -0.066 0.000 0.823 306 L N 2.110 123.248 121.223 -0.143 0.000 2.395 306 L HA 0.319 4.658 4.340 -0.001 0.000 0.269 306 L C 0.834 177.639 176.870 -0.108 0.000 1.133 306 L CA -0.481 54.247 54.840 -0.187 0.000 0.812 306 L CB 0.309 42.186 42.059 -0.304 0.000 1.125 306 L HN 0.316 nan 8.230 nan 0.000 0.452 307 D N 0.772 121.121 120.400 -0.084 0.000 2.264 307 D HA 0.426 5.065 4.640 -0.001 0.000 0.249 307 D C 0.859 177.157 176.300 -0.004 0.000 1.070 307 D CA 0.862 54.842 54.000 -0.034 0.000 0.912 307 D CB 1.404 42.195 40.800 -0.016 0.000 1.193 307 D HN 0.720 nan 8.370 nan 0.000 0.427 308 G N 2.191 110.994 108.800 0.005 0.000 2.143 308 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.248 308 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.248 308 G C 0.278 175.177 174.900 -0.002 0.000 0.991 308 G CA 0.601 45.713 45.100 0.022 0.000 0.689 308 G HN 0.676 nan 8.290 nan 0.000 0.522 309 K N 0.645 121.026 120.400 -0.030 0.000 2.401 309 K HA 0.451 4.770 4.320 -0.001 0.000 0.278 309 K C 0.628 177.164 176.600 -0.107 0.000 1.018 309 K CA -0.407 55.841 56.287 -0.064 0.000 0.981 309 K CB 0.202 32.658 32.500 -0.074 0.000 0.933 309 K HN 0.066 nan 8.250 nan 0.000 0.477 310 I N 3.736 124.192 120.570 -0.190 0.000 2.331 310 I HA 0.113 4.283 4.170 -0.001 0.000 0.292 310 I C -0.288 175.597 176.117 -0.386 0.000 0.998 310 I CA -0.618 60.517 61.300 -0.276 0.000 1.267 310 I CB 1.031 38.819 38.000 -0.353 0.000 1.386 310 I HN 0.751 nan 8.210 nan 0.000 0.476 311 D N 5.083 125.335 120.400 -0.247 0.000 2.339 311 D HA 0.180 4.820 4.640 -0.001 0.000 0.241 311 D C 0.816 177.019 176.300 -0.161 0.000 1.183 311 D CA -0.152 53.738 54.000 -0.183 0.000 0.859 311 D CB 0.590 41.345 40.800 -0.076 0.000 1.067 311 D HN 0.229 nan 8.370 nan 0.000 0.484 312 F N 1.460 121.383 119.950 -0.045 0.000 2.216 312 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 312 F C 1.330 177.116 175.800 -0.023 0.000 1.085 312 F CA 0.776 58.750 58.000 -0.043 0.000 1.326 312 F CB -0.215 38.746 39.000 -0.065 0.000 1.027 312 F HN 0.334 nan 8.300 nan 0.000 0.497 313 D N 0.000 120.484 120.400 0.140 0.000 6.856 313 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 313 D CA 0.000 54.047 54.000 0.078 0.000 0.868 313 D CB 0.000 40.834 40.800 0.057 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683