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 1h25_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.208 176.094 0.191 0.000 1.182 175 V CA 0.000 62.405 62.300 0.175 0.000 1.235 175 V CB 0.000 31.905 31.823 0.136 0.000 1.184 176 P HA -0.141 nan 4.420 nan 0.000 0.219 176 P C 1.270 178.555 177.300 -0.025 0.000 1.145 176 P CA 1.715 64.691 63.100 -0.206 0.000 0.813 176 P CB 0.231 31.763 31.700 -0.281 0.000 0.771 177 D N -1.513 118.815 120.400 -0.120 0.000 2.126 177 D HA -0.203 4.437 4.640 0.000 0.000 0.190 177 D C 1.393 177.506 176.300 -0.311 0.000 1.001 177 D CA 1.580 55.396 54.000 -0.307 0.000 0.841 177 D CB -0.411 40.058 40.800 -0.551 0.000 0.949 177 D HN 0.335 nan 8.370 nan 0.000 0.446 178 Y N -0.872 119.506 120.300 0.130 0.000 2.458 178 Y HA 0.087 4.637 4.550 0.000 0.000 0.254 178 Y C 2.028 178.021 175.900 0.155 0.000 1.120 178 Y CA -0.143 58.026 58.100 0.115 0.000 1.282 178 Y CB -0.443 38.058 38.460 0.069 0.000 1.109 178 Y HN 0.030 nan 8.280 nan 0.000 0.526 179 H N 0.610 119.774 119.070 0.156 0.000 2.267 179 H HA -0.209 4.347 4.556 0.000 0.000 0.291 179 H C 1.950 177.374 175.328 0.160 0.000 1.094 179 H CA 2.400 58.529 56.048 0.135 0.000 1.227 179 H CB 0.019 29.839 29.762 0.098 0.000 1.351 179 H HN 0.200 nan 8.280 nan 0.000 0.483 180 E N -0.233 120.132 120.200 0.274 0.000 2.028 180 E HA -0.107 4.243 4.350 0.000 0.000 0.190 180 E C 2.061 178.807 176.600 0.243 0.000 0.984 180 E CA 1.184 57.719 56.400 0.225 0.000 0.800 180 E CB -0.276 29.514 29.700 0.150 0.000 0.758 180 E HN 0.380 nan 8.360 nan 0.000 0.448 181 D N -0.391 120.137 120.400 0.214 0.000 2.190 181 D HA -0.133 4.507 4.640 0.000 0.000 0.200 181 D C 1.676 178.103 176.300 0.211 0.000 0.992 181 D CA 0.828 54.951 54.000 0.205 0.000 0.854 181 D CB -0.006 40.925 40.800 0.219 0.000 0.936 181 D HN 0.167 nan 8.370 nan 0.000 0.462 182 I N -1.035 119.665 120.570 0.216 0.000 2.406 182 I HA -0.183 3.987 4.170 0.000 0.000 0.249 182 I C 2.055 178.285 176.117 0.189 0.000 1.122 182 I CA 0.677 62.082 61.300 0.175 0.000 1.431 182 I CB -0.155 37.909 38.000 0.107 0.000 1.087 182 I HN 0.111 nan 8.210 nan 0.000 0.424 183 H N 0.490 119.635 119.070 0.124 0.000 2.387 183 H HA -0.168 4.388 4.556 0.000 0.000 0.299 183 H C 2.167 177.605 175.328 0.184 0.000 1.099 183 H CA 2.246 58.382 56.048 0.147 0.000 1.315 183 H CB 0.034 29.892 29.762 0.161 0.000 1.380 183 H HN 0.117 nan 8.280 nan 0.000 0.513 184 T N -0.372 114.320 114.554 0.229 0.000 2.770 184 T HA -0.173 4.177 4.350 0.000 0.000 0.263 184 T C 1.492 176.274 174.700 0.137 0.000 1.039 184 T CA 1.259 63.459 62.100 0.167 0.000 1.142 184 T CB -0.687 68.293 68.868 0.186 0.000 0.868 184 T HN 0.403 nan 8.240 nan 0.000 0.435 185 Y N 2.097 122.424 120.300 0.044 0.000 2.102 185 Y HA -0.203 4.347 4.550 0.000 0.000 0.280 185 Y C 1.959 177.867 175.900 0.014 0.000 1.178 185 Y CA 1.117 59.232 58.100 0.026 0.000 1.146 185 Y CB -0.810 37.660 38.460 0.016 0.000 0.968 185 Y HN 0.150 nan 8.280 nan 0.000 0.504 186 L N -0.358 120.809 121.223 -0.093 0.000 1.989 186 L HA -0.302 4.038 4.340 0.000 0.000 0.211 186 L C 2.698 179.556 176.870 -0.020 0.000 1.071 186 L CA 1.678 56.419 54.840 -0.167 0.000 0.749 186 L CB -0.655 41.278 42.059 -0.209 0.000 0.890 186 L HN 0.079 nan 8.230 nan 0.000 0.431 187 R N 0.010 120.534 120.500 0.040 0.000 2.103 187 R HA -0.227 4.113 4.340 0.000 0.000 0.242 187 R C 2.072 178.371 176.300 -0.001 0.000 1.142 187 R CA 1.566 57.688 56.100 0.037 0.000 0.960 187 R CB -0.839 29.450 30.300 -0.018 0.000 0.858 187 R HN 0.536 nan 8.270 nan 0.000 0.439 188 E N 0.004 120.180 120.200 -0.039 0.000 2.072 188 E HA -0.112 4.238 4.350 0.000 0.000 0.191 188 E C 1.892 178.429 176.600 -0.105 0.000 0.985 188 E CA 0.867 57.240 56.400 -0.045 0.000 0.801 188 E CB 0.163 29.861 29.700 -0.003 0.000 0.750 188 E HN 0.112 nan 8.360 nan 0.000 0.452 189 M N 0.775 120.226 119.600 -0.248 0.000 2.156 189 M HA -0.140 4.340 4.480 0.000 0.000 0.264 189 M C 2.203 178.440 176.300 -0.105 0.000 1.067 189 M CA 1.468 56.613 55.300 -0.259 0.000 1.131 189 M CB -1.246 31.053 32.600 -0.501 0.000 1.368 189 M HN 0.204 nan 8.290 nan 0.000 0.416 190 E N 0.482 120.657 120.200 -0.042 0.000 2.339 190 E HA -0.154 4.196 4.350 0.000 0.000 0.201 190 E C 1.550 178.173 176.600 0.038 0.000 1.015 190 E CA 1.478 57.908 56.400 0.050 0.000 0.841 190 E CB -0.303 29.507 29.700 0.183 0.000 0.754 190 E HN 0.322 nan 8.360 nan 0.000 0.508 191 V N 0.819 120.742 119.914 0.015 0.000 2.500 191 V HA -0.117 4.003 4.120 0.000 0.000 0.243 191 V C 2.203 178.304 176.094 0.012 0.000 1.039 191 V CA 1.709 64.020 62.300 0.020 0.000 1.053 191 V CB -0.282 31.550 31.823 0.016 0.000 0.695 191 V HN 0.200 nan 8.190 nan 0.000 0.463 192 K N 0.031 120.430 120.400 -0.002 0.000 2.001 192 K HA -0.123 4.197 4.320 0.000 0.000 0.208 192 K C 1.515 178.117 176.600 0.003 0.000 1.048 192 K CA 1.628 57.914 56.287 -0.001 0.000 0.932 192 K CB -0.488 32.007 32.500 -0.008 0.000 0.715 192 K HN 0.355 nan 8.250 nan 0.000 0.437 193 C N 2.892 122.192 119.300 -0.000 0.000 3.090 193 C HA 0.087 4.547 4.460 0.000 0.000 0.493 193 C C 0.486 175.494 174.990 0.030 0.000 1.258 193 C CA -0.389 58.636 59.018 0.012 0.000 1.415 193 C CB -2.175 25.570 27.740 0.007 0.000 1.640 193 C HN 0.218 nan 8.230 nan 0.000 0.619 194 K N 1.743 122.161 120.400 0.030 0.000 2.450 194 K HA 0.404 4.724 4.320 0.000 0.000 0.257 194 K C -2.582 174.046 176.600 0.046 0.000 0.953 194 K CA -1.151 55.163 56.287 0.045 0.000 0.844 194 K CB 1.197 33.722 32.500 0.043 0.000 1.103 194 K HN 0.007 nan 8.250 nan 0.000 0.429 195 P HA -0.067 nan 4.420 nan 0.000 0.270 195 P C -1.288 176.074 177.300 0.102 0.000 1.227 195 P CA -0.112 63.035 63.100 0.078 0.000 0.788 195 P CB 0.282 32.075 31.700 0.154 0.000 0.926 196 K N 0.846 121.317 120.400 0.119 0.000 2.336 196 K HA 0.130 4.450 4.320 0.000 0.000 0.290 196 K C 0.788 177.478 176.600 0.150 0.000 1.067 196 K CA -0.516 55.839 56.287 0.113 0.000 0.962 196 K CB -0.201 32.354 32.500 0.091 0.000 1.008 196 K HN -0.002 nan 8.250 nan 0.000 0.467 197 V N 3.295 123.250 119.914 0.069 0.000 2.277 197 V HA -0.321 3.799 4.120 0.000 0.000 0.261 197 V C 1.410 177.481 176.094 -0.038 0.000 1.091 197 V CA 2.322 64.629 62.300 0.011 0.000 1.090 197 V CB -0.605 31.198 31.823 -0.032 0.000 0.704 197 V HN 1.075 nan 8.190 nan 0.000 0.455 198 G N -1.727 107.057 108.800 -0.026 0.000 3.986 198 G HA2 0.446 4.406 3.960 0.000 0.000 0.343 198 G HA3 0.446 4.406 3.960 0.000 0.000 0.343 198 G C 0.029 174.916 174.900 -0.020 0.000 1.413 198 G CA 0.149 45.201 45.100 -0.080 0.000 1.143 198 G HN 0.557 nan 8.290 nan 0.000 0.488 199 Y N 1.012 121.307 120.300 -0.009 0.000 2.389 199 Y HA 0.262 4.812 4.550 0.000 0.000 0.292 199 Y C 2.224 178.124 175.900 -0.001 0.000 1.117 199 Y CA 0.407 58.503 58.100 -0.006 0.000 1.195 199 Y CB -0.187 38.272 38.460 -0.002 0.000 1.076 199 Y HN 0.333 nan 8.280 nan 0.000 0.548 200 M N 1.592 121.035 119.600 -0.262 0.000 2.202 200 M HA -0.137 4.343 4.480 0.000 0.000 0.262 200 M C 2.141 178.432 176.300 -0.016 0.000 1.063 200 M CA 1.628 56.869 55.300 -0.098 0.000 1.097 200 M CB -0.470 31.977 32.600 -0.255 0.000 1.382 200 M HN 0.209 nan 8.290 nan 0.000 0.413 201 K N 0.096 120.470 120.400 -0.043 0.000 2.209 201 K HA -0.175 4.146 4.320 0.000 0.000 0.204 201 K C 1.544 178.151 176.600 0.012 0.000 1.048 201 K CA 1.319 57.594 56.287 -0.020 0.000 0.940 201 K CB -0.041 32.441 32.500 -0.030 0.000 0.729 201 K HN 0.456 nan 8.250 nan 0.000 0.451 202 K N 0.100 120.525 120.400 0.041 0.000 2.314 202 K HA 0.024 4.344 4.320 0.000 0.000 0.198 202 K C 0.427 177.063 176.600 0.061 0.000 1.045 202 K CA 0.181 56.499 56.287 0.052 0.000 0.988 202 K CB 0.276 32.816 32.500 0.066 0.000 0.783 202 K HN 0.059 nan 8.250 nan 0.000 0.484 203 Q N 1.375 121.228 119.800 0.089 0.000 2.296 203 Q HA 0.056 4.396 4.340 0.000 0.000 0.263 203 Q C -2.045 173.987 176.000 0.052 0.000 1.026 203 Q CA -1.281 54.572 55.803 0.083 0.000 0.912 203 Q CB 0.887 29.701 28.738 0.127 0.000 1.198 203 Q HN 0.054 nan 8.270 nan 0.000 0.407 204 P HA -0.009 nan 4.420 nan 0.000 0.245 204 P C 0.176 177.493 177.300 0.027 0.000 1.212 204 P CA 0.746 63.862 63.100 0.027 0.000 0.774 204 P CB 0.488 32.200 31.700 0.021 0.000 0.999 205 D N -0.849 119.573 120.400 0.036 0.000 2.567 205 D HA 0.127 4.767 4.640 0.000 0.000 0.268 205 D C -0.081 176.243 176.300 0.040 0.000 1.448 205 D CA -0.099 53.921 54.000 0.033 0.000 0.811 205 D CB 0.363 41.182 40.800 0.031 0.000 1.192 205 D HN 0.085 nan 8.370 nan 0.000 0.488 206 I N -1.673 118.927 120.570 0.050 0.000 2.994 206 I HA 0.684 4.854 4.170 0.000 0.000 0.306 206 I C -0.272 175.877 176.117 0.053 0.000 1.195 206 I CA -0.948 60.387 61.300 0.058 0.000 1.001 206 I CB 2.067 40.116 38.000 0.081 0.000 1.244 206 I HN -0.100 nan 8.210 nan 0.000 0.437 207 T N -1.860 112.721 114.554 0.046 0.000 2.742 207 T HA 0.392 4.742 4.350 0.000 0.000 0.282 207 T C 0.300 175.015 174.700 0.025 0.000 1.025 207 T CA -0.820 61.294 62.100 0.024 0.000 1.020 207 T CB 1.641 70.517 68.868 0.014 0.000 1.317 207 T HN 0.676 nan 8.240 nan 0.000 0.538 208 N N 0.532 119.232 118.700 -0.001 0.000 2.331 208 N HA -0.096 4.644 4.740 0.000 0.000 0.180 208 N C 2.091 177.626 175.510 0.042 0.000 1.019 208 N CA 1.367 54.419 53.050 0.004 0.000 0.881 208 N CB -0.104 38.371 38.487 -0.021 0.000 0.972 208 N HN 0.745 nan 8.380 nan 0.000 0.435 209 S N 1.314 117.038 115.700 0.039 0.000 2.371 209 S HA -0.052 4.418 4.470 0.000 0.000 0.224 209 S C 2.084 176.724 174.600 0.067 0.000 1.029 209 S CA 0.571 58.805 58.200 0.057 0.000 0.978 209 S CB -0.300 62.923 63.200 0.038 0.000 0.833 209 S HN 0.192 nan 8.310 nan 0.000 0.466 210 M N 1.405 121.040 119.600 0.058 0.000 2.117 210 M HA -0.066 4.414 4.480 0.000 0.000 0.262 210 M C 2.700 179.050 176.300 0.083 0.000 1.065 210 M CA 1.812 57.150 55.300 0.064 0.000 1.114 210 M CB -0.594 32.040 32.600 0.057 0.000 1.361 210 M HN 0.378 nan 8.290 nan 0.000 0.408 211 R N 0.953 121.507 120.500 0.090 0.000 2.091 211 R HA -0.138 4.202 4.340 0.000 0.000 0.238 211 R C 2.198 178.556 176.300 0.098 0.000 1.136 211 R CA 1.700 57.863 56.100 0.106 0.000 0.959 211 R CB -0.274 30.094 30.300 0.113 0.000 0.856 211 R HN 0.363 nan 8.270 nan 0.000 0.437 212 A N 1.110 123.986 122.820 0.093 0.000 1.902 212 A HA -0.120 4.200 4.320 0.000 0.000 0.217 212 A C 2.150 179.794 177.584 0.100 0.000 1.181 212 A CA 1.454 53.550 52.037 0.098 0.000 0.623 212 A CB -0.450 18.635 19.000 0.142 0.000 0.818 212 A HN 0.385 nan 8.150 nan 0.000 0.443 213 I N -0.930 119.705 120.570 0.109 0.000 2.394 213 I HA -0.195 3.975 4.170 0.000 0.000 0.251 213 I C 2.369 178.585 176.117 0.165 0.000 1.136 213 I CA 0.884 62.256 61.300 0.120 0.000 1.425 213 I CB -0.247 37.809 38.000 0.093 0.000 1.079 213 I HN 0.351 nan 8.210 nan 0.000 0.425 214 L N 0.464 121.784 121.223 0.161 0.000 2.056 214 L HA -0.101 4.239 4.340 0.000 0.000 0.207 214 L C 2.329 179.343 176.870 0.239 0.000 1.078 214 L CA 1.722 56.703 54.840 0.235 0.000 0.749 214 L CB -0.315 41.853 42.059 0.182 0.000 0.901 214 L HN -0.029 nan 8.230 nan 0.000 0.433 215 V N -0.588 119.407 119.914 0.134 0.000 2.667 215 V HA -0.235 3.885 4.120 0.000 0.000 0.252 215 V C 2.113 178.237 176.094 0.051 0.000 1.065 215 V CA 1.721 64.061 62.300 0.067 0.000 1.083 215 V CB -0.701 31.127 31.823 0.008 0.000 0.692 215 V HN 0.500 nan 8.190 nan 0.000 0.468 216 D N -1.046 119.406 120.400 0.087 0.000 2.149 216 D HA -0.221 4.419 4.640 0.000 0.000 0.201 216 D C 1.860 178.232 176.300 0.120 0.000 0.972 216 D CA 1.059 55.102 54.000 0.072 0.000 0.835 216 D CB -0.150 40.698 40.800 0.080 0.000 0.966 216 D HN 0.542 nan 8.370 nan 0.000 0.476 217 W N 0.626 121.944 121.300 0.029 0.000 2.374 217 W HA -0.037 4.623 4.660 0.000 0.000 0.288 217 W C 1.408 177.959 176.519 0.053 0.000 1.218 217 W CA 0.878 58.248 57.345 0.042 0.000 1.245 217 W CB -0.283 29.205 29.460 0.047 0.000 1.126 217 W HN 0.028 nan 8.180 nan 0.000 0.545 218 L N -0.412 120.737 121.223 -0.125 0.000 2.217 218 L HA -0.167 4.173 4.340 0.000 0.000 0.211 218 L C 2.272 178.993 176.870 -0.249 0.000 1.107 218 L CA 0.753 55.398 54.840 -0.326 0.000 0.783 218 L CB -0.637 41.362 42.059 -0.100 0.000 0.919 218 L HN -0.165 nan 8.230 nan 0.000 0.442 219 V N -0.545 119.288 119.914 -0.135 0.000 2.379 219 V HA -0.238 3.882 4.120 0.000 0.000 0.245 219 V C 2.303 178.347 176.094 -0.084 0.000 1.044 219 V CA 1.573 63.828 62.300 -0.076 0.000 1.036 219 V CB -0.374 31.430 31.823 -0.033 0.000 0.664 219 V HN 0.443 nan 8.190 nan 0.000 0.453 220 E N 0.116 120.247 120.200 -0.115 0.000 2.049 220 E HA -0.221 4.129 4.350 0.000 0.000 0.198 220 E C 2.279 178.799 176.600 -0.133 0.000 1.007 220 E CA 1.887 58.229 56.400 -0.095 0.000 0.809 220 E CB -0.379 29.279 29.700 -0.071 0.000 0.749 220 E HN 0.454 nan 8.360 nan 0.000 0.450 221 V N 1.140 120.874 119.914 -0.300 0.000 2.250 221 V HA -0.296 3.824 4.120 0.000 0.000 0.250 221 V C 2.458 178.538 176.094 -0.024 0.000 1.060 221 V CA 2.161 64.336 62.300 -0.209 0.000 1.030 221 V CB -1.340 30.196 31.823 -0.477 0.000 0.643 221 V HN 0.467 nan 8.190 nan 0.000 0.445 222 G N -0.593 108.174 108.800 -0.055 0.000 2.475 222 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 222 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 222 G C 1.483 176.416 174.900 0.056 0.000 1.125 222 G CA 1.038 46.152 45.100 0.023 0.000 0.755 222 G HN 0.543 nan 8.290 nan 0.000 0.565 223 E N 0.190 120.407 120.200 0.029 0.000 2.075 223 E HA -0.009 4.341 4.350 0.000 0.000 0.190 223 E C 2.317 178.908 176.600 -0.016 0.000 0.969 223 E CA 0.820 57.237 56.400 0.029 0.000 0.815 223 E CB -0.424 29.293 29.700 0.028 0.000 0.776 223 E HN 0.440 nan 8.360 nan 0.000 0.457 224 E N 0.083 120.253 120.200 -0.050 0.000 2.267 224 E HA -0.174 4.176 4.350 0.000 0.000 0.197 224 E C 0.624 176.992 176.600 -0.387 0.000 0.998 224 E CA 1.085 57.369 56.400 -0.193 0.000 0.830 224 E CB -0.144 29.436 29.700 -0.199 0.000 0.751 224 E HN 0.313 nan 8.360 nan 0.000 0.491 225 Y N -0.315 119.949 120.300 -0.059 0.000 2.557 225 Y HA 0.329 4.879 4.550 0.000 0.000 0.247 225 Y C -0.220 175.668 175.900 -0.021 0.000 1.164 225 Y CA -0.315 57.751 58.100 -0.057 0.000 1.218 225 Y CB 0.493 38.884 38.460 -0.115 0.000 1.210 225 Y HN -0.181 nan 8.280 nan 0.000 0.529 226 K N 1.144 121.594 120.400 0.083 0.000 3.257 226 K HA -0.200 4.120 4.320 0.000 0.000 0.270 226 K C -0.892 175.767 176.600 0.099 0.000 0.984 226 K CA 0.353 56.682 56.287 0.071 0.000 0.739 226 K CB -2.080 30.444 32.500 0.040 0.000 1.351 226 K HN 0.348 nan 8.250 nan 0.000 0.463 227 L N 0.739 122.027 121.223 0.110 0.000 2.360 227 L HA 0.259 4.599 4.340 0.000 0.000 0.271 227 L C 1.319 178.253 176.870 0.106 0.000 1.057 227 L CA -1.214 53.692 54.840 0.110 0.000 0.803 227 L CB 0.699 42.823 42.059 0.109 0.000 1.207 227 L HN 0.132 nan 8.230 nan 0.000 0.445 228 Q N 1.220 121.081 119.800 0.102 0.000 2.539 228 Q HA -0.039 4.301 4.340 0.000 0.000 0.268 228 Q C 0.534 176.609 176.000 0.125 0.000 1.109 228 Q CA 0.286 56.151 55.803 0.104 0.000 0.968 228 Q CB 0.417 29.207 28.738 0.086 0.000 1.309 228 Q HN 0.550 nan 8.270 nan 0.000 0.497 229 N N 1.093 119.882 118.700 0.148 0.000 2.376 229 N HA -0.131 4.609 4.740 0.000 0.000 0.177 229 N C 1.408 177.050 175.510 0.220 0.000 1.024 229 N CA 0.497 53.669 53.050 0.203 0.000 0.893 229 N CB 0.140 38.777 38.487 0.249 0.000 0.980 229 N HN 0.493 nan 8.380 nan 0.000 0.439 230 E N 1.275 121.540 120.200 0.107 0.000 2.118 230 E HA -0.105 4.245 4.350 0.000 0.000 0.195 230 E C 1.498 178.146 176.600 0.080 0.000 0.992 230 E CA 1.447 57.879 56.400 0.052 0.000 0.804 230 E CB -0.309 29.403 29.700 0.020 0.000 0.741 230 E HN 0.179 nan 8.360 nan 0.000 0.458 231 T N 1.271 115.878 114.554 0.087 0.000 2.684 231 T HA -0.171 4.179 4.350 0.000 0.000 0.267 231 T C 1.837 176.548 174.700 0.018 0.000 1.036 231 T CA 1.323 63.461 62.100 0.064 0.000 1.148 231 T CB -0.440 68.484 68.868 0.093 0.000 0.863 231 T HN 0.202 nan 8.240 nan 0.000 0.436 232 L N -0.154 121.100 121.223 0.052 0.000 2.012 232 L HA -0.213 4.127 4.340 0.000 0.000 0.210 232 L C 2.544 179.366 176.870 -0.080 0.000 1.073 232 L CA 1.888 56.718 54.840 -0.016 0.000 0.748 232 L CB -0.338 41.717 42.059 -0.007 0.000 0.891 232 L HN 0.350 nan 8.230 nan 0.000 0.431 233 H N -0.251 118.766 119.070 -0.088 0.000 2.267 233 H HA -0.210 4.346 4.556 0.000 0.000 0.297 233 H C 2.223 177.418 175.328 -0.222 0.000 1.080 233 H CA 2.242 58.220 56.048 -0.117 0.000 1.278 233 H CB -0.453 29.260 29.762 -0.083 0.000 1.365 233 H HN 0.232 nan 8.280 nan 0.000 0.489 234 L N -0.133 120.984 121.223 -0.177 0.000 2.051 234 L HA -0.304 4.036 4.340 0.000 0.000 0.214 234 L C 2.730 179.014 176.870 -0.976 0.000 1.076 234 L CA 1.189 55.694 54.840 -0.558 0.000 0.758 234 L CB -0.681 41.063 42.059 -0.525 0.000 0.890 234 L HN 0.377 nan 8.230 nan 0.000 0.433 235 A N -0.517 121.952 122.820 -0.583 0.000 1.940 235 A HA -0.153 4.167 4.320 0.000 0.000 0.219 235 A C 2.298 179.732 177.584 -0.249 0.000 1.176 235 A CA 2.006 53.798 52.037 -0.408 0.000 0.631 235 A CB -0.769 18.137 19.000 -0.155 0.000 0.814 235 A HN 0.240 nan 8.150 nan 0.000 0.446 236 V N 1.012 120.808 119.914 -0.196 0.000 2.453 236 V HA -0.214 3.906 4.120 0.000 0.000 0.247 236 V C 2.454 178.514 176.094 -0.057 0.000 1.048 236 V CA 1.777 64.023 62.300 -0.090 0.000 1.049 236 V CB -1.002 30.767 31.823 -0.090 0.000 0.672 236 V HN 0.754 nan 8.190 nan 0.000 0.457 237 N N -0.002 118.622 118.700 -0.126 0.000 2.137 237 N HA -0.240 4.500 4.740 0.000 0.000 0.190 237 N C 1.882 177.449 175.510 0.096 0.000 1.017 237 N CA 1.942 54.967 53.050 -0.042 0.000 0.859 237 N CB -0.138 38.291 38.487 -0.098 0.000 1.002 237 N HN 0.501 nan 8.380 nan 0.000 0.428 238 Y N 1.585 121.870 120.300 -0.025 0.000 2.130 238 Y HA 0.032 4.582 4.550 0.000 0.000 0.287 238 Y C 2.613 178.523 175.900 0.016 0.000 1.124 238 Y CA 0.286 58.371 58.100 -0.025 0.000 1.118 238 Y CB -1.045 37.377 38.460 -0.063 0.000 0.994 238 Y HN -0.014 nan 8.280 nan 0.000 0.497 239 I N -0.003 120.666 120.570 0.165 0.000 2.185 239 I HA -0.346 3.824 4.170 0.000 0.000 0.246 239 I C 1.942 178.114 176.117 0.091 0.000 1.088 239 I CA 1.859 63.228 61.300 0.114 0.000 1.347 239 I CB -0.573 37.475 38.000 0.080 0.000 1.041 239 I HN 0.169 nan 8.210 nan 0.000 0.415 240 D N 1.004 121.448 120.400 0.073 0.000 2.084 240 D HA -0.149 4.491 4.640 0.000 0.000 0.194 240 D C 2.381 178.582 176.300 -0.165 0.000 0.990 240 D CA 1.384 55.379 54.000 -0.009 0.000 0.826 240 D CB -0.230 40.655 40.800 0.141 0.000 0.971 240 D HN 0.287 nan 8.370 nan 0.000 0.453 241 R N -0.580 119.907 120.500 -0.022 0.000 2.120 241 R HA -0.095 4.245 4.340 0.000 0.000 0.234 241 R C 2.242 178.473 176.300 -0.115 0.000 1.123 241 R CA 0.643 56.708 56.100 -0.059 0.000 0.975 241 R CB -0.364 29.942 30.300 0.011 0.000 0.866 241 R HN 0.166 nan 8.270 nan 0.000 0.446 242 F N 0.901 120.766 119.950 -0.142 0.000 2.084 242 F HA -0.126 4.401 4.527 0.000 0.000 0.296 242 F C 1.737 177.416 175.800 -0.201 0.000 1.111 242 F CA 1.460 59.375 58.000 -0.141 0.000 1.224 242 F CB -0.078 38.864 39.000 -0.097 0.000 0.991 242 F HN -0.106 nan 8.300 nan 0.000 0.471 243 L N -0.639 120.540 121.223 -0.074 0.000 2.362 243 L HA -0.159 4.181 4.340 0.000 0.000 0.219 243 L C 2.259 178.778 176.870 -0.585 0.000 1.134 243 L CA 0.797 55.478 54.840 -0.264 0.000 0.807 243 L CB -0.695 41.247 42.059 -0.195 0.000 0.927 243 L HN 0.085 nan 8.230 nan 0.000 0.447 244 S N -0.615 114.682 115.700 -0.671 0.000 2.447 244 S HA -0.103 4.367 4.470 0.000 0.000 0.233 244 S C 1.989 176.442 174.600 -0.245 0.000 1.006 244 S CA 1.450 59.377 58.200 -0.455 0.000 0.957 244 S CB 0.033 63.076 63.200 -0.262 0.000 0.773 244 S HN 0.547 nan 8.310 nan 0.000 0.507 245 S N -0.130 115.392 115.700 -0.297 0.000 2.539 245 S HA 0.371 4.841 4.470 0.000 0.000 0.226 245 S C 0.451 174.878 174.600 -0.287 0.000 1.054 245 S CA -0.077 57.961 58.200 -0.269 0.000 0.910 245 S CB 0.241 63.269 63.200 -0.287 0.000 0.818 245 S HN 0.226 nan 8.310 nan 0.000 0.490 246 M N 2.413 121.786 119.600 -0.377 0.000 2.528 246 M HA 0.480 4.960 4.480 0.000 0.000 0.321 246 M C -0.697 175.538 176.300 -0.109 0.000 1.153 246 M CA -0.418 54.723 55.300 -0.265 0.000 0.951 246 M CB 1.713 34.082 32.600 -0.385 0.000 1.705 246 M HN 0.170 nan 8.290 nan 0.000 0.451 247 S N 1.254 116.928 115.700 -0.044 0.000 2.499 247 S HA 0.689 5.159 4.470 0.000 0.000 0.279 247 S C -0.362 174.265 174.600 0.046 0.000 1.219 247 S CA -0.753 57.453 58.200 0.010 0.000 1.062 247 S CB 0.994 64.199 63.200 0.008 0.000 0.978 247 S HN 0.489 nan 8.310 nan 0.000 0.489 248 V N 4.495 124.454 119.914 0.075 0.000 2.483 248 V HA 0.319 4.439 4.120 0.000 0.000 0.297 248 V C 0.162 176.296 176.094 0.067 0.000 1.027 248 V CA -0.860 61.493 62.300 0.087 0.000 0.855 248 V CB 1.359 33.258 31.823 0.127 0.000 0.995 248 V HN 0.907 nan 8.190 nan 0.000 0.424 249 L N 4.368 125.623 121.223 0.053 0.000 2.483 249 L HA 0.149 4.489 4.340 0.000 0.000 0.277 249 L C 2.077 178.978 176.870 0.051 0.000 1.248 249 L CA -0.021 54.847 54.840 0.046 0.000 0.825 249 L CB 0.287 42.370 42.059 0.040 0.000 1.096 249 L HN 0.835 nan 8.230 nan 0.000 0.512 250 R N 0.780 121.306 120.500 0.044 0.000 2.127 250 R HA -0.104 4.236 4.340 0.000 0.000 0.238 250 R C 1.504 177.832 176.300 0.048 0.000 1.134 250 R CA 1.486 57.611 56.100 0.042 0.000 0.975 250 R CB -0.717 29.600 30.300 0.030 0.000 0.865 250 R HN 0.789 nan 8.270 nan 0.000 0.447 251 G N 0.013 108.846 108.800 0.055 0.000 2.985 251 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 251 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 251 G C 0.960 175.964 174.900 0.174 0.000 1.165 251 G CA -0.237 44.911 45.100 0.080 0.000 0.776 251 G HN 0.084 nan 8.290 nan 0.000 0.541 252 K N -0.230 120.236 120.400 0.110 0.000 2.380 252 K HA 0.238 4.558 4.320 0.000 0.000 0.198 252 K C 1.939 178.532 176.600 -0.012 0.000 1.070 252 K CA -0.361 55.956 56.287 0.051 0.000 1.040 252 K CB 0.067 32.577 32.500 0.017 0.000 0.903 252 K HN 0.279 nan 8.250 nan 0.000 0.549 253 L N 2.255 123.500 121.223 0.037 0.000 2.043 253 L HA -0.180 4.160 4.340 0.000 0.000 0.212 253 L C 2.317 179.191 176.870 0.007 0.000 1.075 253 L CA 1.995 56.851 54.840 0.026 0.000 0.752 253 L CB -0.444 41.649 42.059 0.056 0.000 0.891 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.299 118.527 119.800 0.043 0.000 2.119 254 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 254 Q C 2.228 178.202 176.000 -0.043 0.000 0.972 254 Q CA 1.660 57.480 55.803 0.028 0.000 0.847 254 Q CB -0.191 28.543 28.738 -0.007 0.000 0.903 254 Q HN 0.531 nan 8.270 nan 0.000 0.433 255 L N -0.029 120.989 121.223 -0.341 0.000 2.046 255 L HA -0.149 4.191 4.340 0.000 0.000 0.208 255 L C 2.099 178.768 176.870 -0.336 0.000 1.077 255 L CA 1.453 55.888 54.840 -0.674 0.000 0.747 255 L CB -0.636 40.742 42.059 -1.135 0.000 0.896 255 L HN 0.056 nan 8.230 nan 0.000 0.432 256 V N 0.066 119.812 119.914 -0.281 0.000 2.343 256 V HA -0.215 3.905 4.120 0.000 0.000 0.247 256 V C 2.606 178.570 176.094 -0.217 0.000 1.051 256 V CA 1.788 63.873 62.300 -0.358 0.000 1.036 256 V CB -1.545 30.052 31.823 -0.377 0.000 0.654 256 V HN 0.637 nan 8.190 nan 0.000 0.451 257 G N -0.901 107.862 108.800 -0.061 0.000 2.422 257 G HA2 -0.231 3.730 3.960 0.000 0.000 0.218 257 G HA3 -0.231 3.730 3.960 0.000 0.000 0.218 257 G C 1.704 176.694 174.900 0.149 0.000 1.146 257 G CA 1.498 46.649 45.100 0.085 0.000 0.769 257 G HN 0.463 nan 8.290 nan 0.000 0.547 258 T N 1.373 116.025 114.554 0.163 0.000 2.777 258 T HA 0.099 4.449 4.350 0.000 0.000 0.266 258 T C 2.834 177.505 174.700 -0.047 0.000 1.040 258 T CA 1.327 63.560 62.100 0.222 0.000 1.141 258 T CB -0.299 68.734 68.868 0.276 0.000 0.868 258 T HN 0.354 nan 8.240 nan 0.000 0.444 259 A N 1.500 124.239 122.820 -0.135 0.000 1.902 259 A HA 0.107 4.428 4.320 0.000 0.000 0.217 259 A C 2.608 180.076 177.584 -0.193 0.000 1.181 259 A CA 1.922 53.830 52.037 -0.215 0.000 0.623 259 A CB -1.129 17.723 19.000 -0.245 0.000 0.818 259 A HN 0.501 nan 8.150 nan 0.000 0.443 260 A N -0.856 121.896 122.820 -0.114 0.000 1.851 260 A HA -0.159 4.161 4.320 0.000 0.000 0.216 260 A C 2.200 179.788 177.584 0.007 0.000 1.195 260 A CA 2.437 54.484 52.037 0.017 0.000 0.622 260 A CB -0.646 18.396 19.000 0.069 0.000 0.831 260 A HN 0.547 nan 8.150 nan 0.000 0.444 261 M N -0.723 118.856 119.600 -0.036 0.000 2.110 261 M HA -0.193 4.287 4.480 0.000 0.000 0.257 261 M C 1.967 178.145 176.300 -0.204 0.000 1.071 261 M CA 2.183 57.470 55.300 -0.021 0.000 1.096 261 M CB -0.701 31.983 32.600 0.140 0.000 1.300 261 M HN 0.424 nan 8.290 nan 0.000 0.411 262 L N -0.097 120.674 121.223 -0.753 0.000 1.990 262 L HA -0.234 4.106 4.340 0.000 0.000 0.213 262 L C 2.197 178.864 176.870 -0.338 0.000 1.072 262 L CA 2.032 56.221 54.840 -1.085 0.000 0.755 262 L CB -1.107 40.217 42.059 -1.225 0.000 0.889 262 L HN 0.491 nan 8.230 nan 0.000 0.432 263 L N -0.701 120.401 121.223 -0.201 0.000 2.021 263 L HA -0.298 4.042 4.340 0.000 0.000 0.215 263 L C 2.629 179.585 176.870 0.142 0.000 1.074 263 L CA 1.687 56.501 54.840 -0.044 0.000 0.760 263 L CB -0.807 41.190 42.059 -0.103 0.000 0.889 263 L HN 0.506 nan 8.230 nan 0.000 0.433 264 A N -1.271 121.692 122.820 0.238 0.000 1.930 264 A HA -0.184 4.136 4.320 0.000 0.000 0.217 264 A C 2.432 180.151 177.584 0.225 0.000 1.175 264 A CA 1.876 54.069 52.037 0.260 0.000 0.627 264 A CB -0.557 18.471 19.000 0.046 0.000 0.815 264 A HN 0.418 nan 8.150 nan 0.000 0.443 265 S N -0.080 115.713 115.700 0.156 0.000 2.365 265 S HA -0.199 4.271 4.470 0.000 0.000 0.225 265 S C 1.928 176.619 174.600 0.151 0.000 1.039 265 S CA 1.783 60.084 58.200 0.169 0.000 1.033 265 S CB -0.277 63.062 63.200 0.232 0.000 0.887 265 S HN 0.628 nan 8.310 nan 0.000 0.447 266 K N -0.312 120.163 120.400 0.125 0.000 2.209 266 K HA -0.083 4.238 4.320 0.000 0.000 0.204 266 K C 1.776 178.459 176.600 0.139 0.000 1.048 266 K CA 1.143 57.493 56.287 0.105 0.000 0.940 266 K CB -0.201 32.339 32.500 0.066 0.000 0.729 266 K HN 0.350 nan 8.250 nan 0.000 0.451 267 F N 1.547 121.527 119.950 0.050 0.000 2.074 267 F HA -0.125 4.402 4.527 0.000 0.000 0.290 267 F C 2.431 178.253 175.800 0.037 0.000 1.118 267 F CA 1.458 59.491 58.000 0.056 0.000 1.199 267 F CB 0.008 39.069 39.000 0.103 0.000 1.012 267 F HN -0.120 nan 8.300 nan 0.000 0.472 268 E N 0.437 120.804 120.200 0.277 0.000 2.033 268 E HA -0.067 4.283 4.350 0.000 0.000 0.189 268 E C 0.375 176.991 176.600 0.026 0.000 0.979 268 E CA 0.595 57.077 56.400 0.137 0.000 0.802 268 E CB -0.309 29.516 29.700 0.208 0.000 0.763 268 E HN 0.252 nan 8.360 nan 0.000 0.449 269 E N 0.587 120.819 120.200 0.052 0.000 2.392 269 E HA -0.006 4.344 4.350 0.000 0.000 0.264 269 E C 1.396 177.957 176.600 -0.065 0.000 1.024 269 E CA 0.049 56.460 56.400 0.019 0.000 0.903 269 E CB 0.874 30.620 29.700 0.077 0.000 0.963 269 E HN 0.292 nan 8.360 nan 0.000 0.432 270 I N 1.099 121.576 120.570 -0.155 0.000 2.252 270 I HA -0.244 3.927 4.170 0.000 0.000 0.245 270 I C 0.391 176.217 176.117 -0.484 0.000 1.102 270 I CA 1.244 62.319 61.300 -0.375 0.000 1.385 270 I CB -0.060 37.604 38.000 -0.559 0.000 1.064 270 I HN 0.368 nan 8.210 nan 0.000 0.414 271 Y N 2.241 122.561 120.300 0.033 0.000 2.919 271 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 271 Y C -2.167 173.767 175.900 0.057 0.000 1.045 271 Y CA -3.677 54.447 58.100 0.040 0.000 1.218 271 Y CB -0.480 38.001 38.460 0.035 0.000 1.137 271 Y HN -0.007 nan 8.280 nan 0.000 0.577 272 P HA 0.170 nan 4.420 nan 0.000 0.271 272 P C -2.598 174.801 177.300 0.166 0.000 1.218 272 P CA -1.328 61.876 63.100 0.173 0.000 0.780 272 P CB 0.815 32.609 31.700 0.157 0.000 0.901 273 P HA 0.145 nan 4.420 nan 0.000 0.268 273 P C 0.069 177.431 177.300 0.103 0.000 1.205 273 P CA 0.153 63.251 63.100 -0.003 0.000 0.771 273 P CB 0.379 31.821 31.700 -0.431 0.000 0.858 274 E N 0.364 120.607 120.200 0.072 0.000 2.442 274 E HA -0.032 4.318 4.350 0.000 0.000 0.260 274 E C 1.170 177.882 176.600 0.187 0.000 1.148 274 E CA -0.341 56.124 56.400 0.109 0.000 0.976 274 E CB 0.320 30.061 29.700 0.068 0.000 0.967 274 E HN 0.104 nan 8.360 nan 0.000 0.454 275 V N 2.069 122.102 119.914 0.198 0.000 2.407 275 V HA -0.292 3.828 4.120 0.000 0.000 0.248 275 V C 1.999 178.227 176.094 0.222 0.000 1.055 275 V CA 2.284 64.735 62.300 0.252 0.000 1.049 275 V CB -0.716 31.183 31.823 0.127 0.000 0.662 275 V HN 0.845 nan 8.190 nan 0.000 0.455 276 A N -0.174 122.729 122.820 0.138 0.000 1.917 276 A HA -0.304 4.016 4.320 0.000 0.000 0.219 276 A C 2.137 179.804 177.584 0.138 0.000 1.182 276 A CA 2.200 54.309 52.037 0.119 0.000 0.633 276 A CB -0.497 18.544 19.000 0.069 0.000 0.819 276 A HN 0.670 nan 8.150 nan 0.000 0.448 277 E N -1.366 118.880 120.200 0.077 0.000 2.110 277 E HA -0.165 4.185 4.350 0.000 0.000 0.193 277 E C 1.681 178.255 176.600 -0.044 0.000 0.988 277 E CA 1.188 57.595 56.400 0.013 0.000 0.804 277 E CB -0.305 29.303 29.700 -0.153 0.000 0.745 277 E HN 0.713 nan 8.360 nan 0.000 0.458 278 F N 0.585 120.539 119.950 0.006 0.000 2.171 278 F HA -0.176 4.352 4.527 0.000 0.000 0.300 278 F C 2.311 178.204 175.800 0.155 0.000 1.090 278 F CA 0.775 58.798 58.000 0.039 0.000 1.293 278 F CB -0.346 38.661 39.000 0.012 0.000 1.013 278 F HN -0.134 nan 8.300 nan 0.000 0.486 279 V N -1.091 119.015 119.914 0.320 0.000 2.515 279 V HA -0.302 3.818 4.120 0.000 0.000 0.250 279 V C 1.985 178.246 176.094 0.278 0.000 1.058 279 V CA 1.586 64.051 62.300 0.274 0.000 1.064 279 V CB -0.963 30.990 31.823 0.216 0.000 0.675 279 V HN 0.380 nan 8.190 nan 0.000 0.461 280 Y N 1.907 122.296 120.300 0.149 0.000 2.145 280 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 280 Y C 2.334 178.341 175.900 0.177 0.000 1.145 280 Y CA 2.087 60.270 58.100 0.137 0.000 1.148 280 Y CB -0.338 38.197 38.460 0.125 0.000 0.981 280 Y HN 0.370 nan 8.280 nan 0.000 0.507 281 I N -1.309 119.341 120.570 0.133 0.000 2.567 281 I HA -0.135 4.035 4.170 0.000 0.000 0.257 281 I C 1.433 177.727 176.117 0.296 0.000 1.184 281 I CA 1.771 63.177 61.300 0.177 0.000 1.451 281 I CB -1.202 37.009 38.000 0.352 0.000 1.089 281 I HN 0.321 nan 8.210 nan 0.000 0.441 282 T N -1.787 112.915 114.554 0.247 0.000 3.380 282 T HA 0.083 4.433 4.350 0.000 0.000 0.250 282 T C 0.556 175.216 174.700 -0.067 0.000 1.082 282 T CA 0.244 62.383 62.100 0.065 0.000 0.968 282 T CB -0.919 68.050 68.868 0.169 0.000 1.027 282 T HN 0.476 nan 8.240 nan 0.000 0.575 283 D N 2.453 122.808 120.400 -0.075 0.000 2.706 283 D HA -0.190 4.450 4.640 0.000 0.000 0.230 283 D C -0.281 175.970 176.300 -0.080 0.000 1.184 283 D CA 1.129 55.057 54.000 -0.120 0.000 0.628 283 D CB -1.548 39.178 40.800 -0.123 0.000 1.019 283 D HN 0.553 nan 8.370 nan 0.000 0.415 284 D N -2.347 118.039 120.400 -0.023 0.000 3.012 284 D HA -0.206 4.435 4.640 0.000 0.000 0.222 284 D C 1.091 177.344 176.300 -0.078 0.000 1.167 284 D CA 1.360 55.360 54.000 -0.001 0.000 0.854 284 D CB -1.647 39.167 40.800 0.023 0.000 1.107 284 D HN 0.493 nan 8.370 nan 0.000 0.421 285 T N -1.496 112.947 114.554 -0.184 0.000 2.951 285 T HA -0.095 4.255 4.350 0.000 0.000 0.268 285 T C 0.544 174.930 174.700 -0.523 0.000 1.073 285 T CA 1.077 62.928 62.100 -0.415 0.000 1.134 285 T CB 0.077 68.570 68.868 -0.625 0.000 0.884 285 T HN 0.270 nan 8.240 nan 0.000 0.479 286 Y N 0.773 121.069 120.300 -0.007 0.000 2.512 286 Y HA 0.452 5.002 4.550 0.000 0.000 0.348 286 Y C 0.663 176.579 175.900 0.026 0.000 0.990 286 Y CA -2.009 56.094 58.100 0.004 0.000 1.033 286 Y CB 0.957 39.418 38.460 0.002 0.000 1.259 286 Y HN -0.081 nan 8.280 nan 0.000 0.461 287 T N -2.120 112.545 114.554 0.186 0.000 2.754 287 T HA 0.157 4.507 4.350 0.000 0.000 0.286 287 T C 1.169 175.944 174.700 0.124 0.000 0.997 287 T CA -0.514 61.660 62.100 0.123 0.000 0.982 287 T CB 0.949 69.870 68.868 0.089 0.000 1.027 287 T HN 0.807 nan 8.240 nan 0.000 0.529 288 K N 0.060 120.520 120.400 0.099 0.000 2.148 288 K HA -0.062 4.258 4.320 0.000 0.000 0.204 288 K C 2.145 178.782 176.600 0.061 0.000 1.050 288 K CA 1.019 57.360 56.287 0.089 0.000 0.942 288 K CB -0.158 32.391 32.500 0.080 0.000 0.724 288 K HN 0.529 nan 8.250 nan 0.000 0.446 289 K N 1.009 121.442 120.400 0.055 0.000 2.211 289 K HA -0.090 4.230 4.320 0.000 0.000 0.203 289 K C 1.752 178.369 176.600 0.028 0.000 1.050 289 K CA 1.451 57.761 56.287 0.039 0.000 0.945 289 K CB 0.144 32.667 32.500 0.039 0.000 0.732 289 K HN 0.277 nan 8.250 nan 0.000 0.451 290 Q N -0.846 118.973 119.800 0.033 0.000 2.212 290 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 290 Q C 1.922 177.893 176.000 -0.047 0.000 0.950 290 Q CA 0.942 56.744 55.803 -0.001 0.000 0.863 290 Q CB 0.208 28.957 28.738 0.018 0.000 0.944 290 Q HN 0.056 nan 8.270 nan 0.000 0.465 291 V N 1.000 120.900 119.914 -0.023 0.000 2.295 291 V HA -0.241 3.879 4.120 0.000 0.000 0.246 291 V C 2.035 178.094 176.094 -0.059 0.000 1.049 291 V CA 1.337 63.606 62.300 -0.052 0.000 1.024 291 V CB -0.344 31.486 31.823 0.012 0.000 0.648 291 V HN 0.339 nan 8.190 nan 0.000 0.447 292 L N -0.381 120.828 121.223 -0.024 0.000 2.093 292 L HA -0.089 4.251 4.340 0.000 0.000 0.208 292 L C 2.509 179.372 176.870 -0.012 0.000 1.085 292 L CA 1.726 56.551 54.840 -0.026 0.000 0.755 292 L CB -1.480 40.575 42.059 -0.007 0.000 0.904 292 L HN 0.306 nan 8.230 nan 0.000 0.435 293 R N -1.068 119.431 120.500 -0.001 0.000 2.092 293 R HA -0.168 4.172 4.340 0.000 0.000 0.231 293 R C 2.147 178.447 176.300 -0.001 0.000 1.119 293 R CA 1.400 57.513 56.100 0.022 0.000 0.970 293 R CB -0.270 30.037 30.300 0.012 0.000 0.864 293 R HN 0.235 nan 8.270 nan 0.000 0.440 294 M N 0.881 120.444 119.600 -0.061 0.000 2.319 294 M HA -0.096 4.385 4.480 0.000 0.000 0.265 294 M C 1.880 178.108 176.300 -0.121 0.000 1.068 294 M CA 1.596 56.827 55.300 -0.115 0.000 1.118 294 M CB 0.037 32.516 32.600 -0.203 0.000 1.395 294 M HN 0.018 nan 8.290 nan 0.000 0.435 295 E N -1.111 119.028 120.200 -0.101 0.000 2.118 295 E HA -0.289 4.061 4.350 0.000 0.000 0.195 295 E C 1.905 178.472 176.600 -0.057 0.000 0.992 295 E CA 1.568 57.899 56.400 -0.115 0.000 0.804 295 E CB -0.283 29.348 29.700 -0.115 0.000 0.741 295 E HN 0.815 nan 8.360 nan 0.000 0.458 296 H N -0.821 118.181 119.070 -0.114 0.000 2.372 296 H HA -0.078 4.478 4.556 0.000 0.000 0.301 296 H C 2.295 177.573 175.328 -0.082 0.000 1.065 296 H CA 0.747 56.739 56.048 -0.093 0.000 1.364 296 H CB 0.252 29.990 29.762 -0.039 0.000 1.406 296 H HN 0.183 nan 8.280 nan 0.000 0.521 297 L N 0.719 121.948 121.223 0.010 0.000 1.970 297 L HA -0.177 4.163 4.340 0.000 0.000 0.212 297 L C 2.359 179.278 176.870 0.082 0.000 1.071 297 L CA 1.356 56.200 54.840 0.007 0.000 0.751 297 L CB -0.942 41.148 42.059 0.051 0.000 0.889 297 L HN 0.116 nan 8.230 nan 0.000 0.432 298 V N -0.193 119.758 119.914 0.062 0.000 2.317 298 V HA -0.375 3.746 4.120 0.000 0.000 0.251 298 V C 2.685 178.730 176.094 -0.081 0.000 1.065 298 V CA 2.282 64.627 62.300 0.074 0.000 1.049 298 V CB -0.629 31.083 31.823 -0.185 0.000 0.651 298 V HN 0.489 nan 8.190 nan 0.000 0.450 299 L N -1.018 120.076 121.223 -0.215 0.000 2.046 299 L HA -0.241 4.099 4.340 0.000 0.000 0.208 299 L C 2.593 179.250 176.870 -0.355 0.000 1.077 299 L CA 1.865 56.423 54.840 -0.469 0.000 0.747 299 L CB -0.416 41.261 42.059 -0.638 0.000 0.896 299 L HN 0.304 nan 8.230 nan 0.000 0.432 300 K N -0.761 119.545 120.400 -0.157 0.000 2.001 300 K HA -0.119 4.201 4.320 0.000 0.000 0.208 300 K C 1.886 178.449 176.600 -0.061 0.000 1.048 300 K CA 1.025 57.275 56.287 -0.062 0.000 0.932 300 K CB -0.289 32.160 32.500 -0.085 0.000 0.715 300 K HN -0.005 nan 8.250 nan 0.000 0.437 301 V N 1.405 121.281 119.914 -0.063 0.000 2.794 301 V HA -0.188 3.932 4.120 0.000 0.000 0.260 301 V C 1.412 177.444 176.094 -0.104 0.000 1.103 301 V CA 1.534 63.769 62.300 -0.108 0.000 1.125 301 V CB -0.369 31.345 31.823 -0.182 0.000 0.702 301 V HN 0.274 nan 8.190 nan 0.000 0.494 302 L N -0.184 120.981 121.223 -0.095 0.000 3.014 302 L HA 0.189 4.529 4.340 0.000 0.000 0.263 302 L C 1.137 177.965 176.870 -0.069 0.000 1.207 302 L CA 0.508 55.285 54.840 -0.104 0.000 1.017 302 L CB 0.040 41.997 42.059 -0.170 0.000 1.360 302 L HN 0.451 nan 8.230 nan 0.000 0.560 303 T N -2.863 111.681 114.554 -0.017 0.000 3.622 303 T HA -0.350 4.000 4.350 0.000 0.000 0.380 303 T C 0.499 175.332 174.700 0.222 0.000 0.764 303 T CA 0.834 63.002 62.100 0.113 0.000 1.908 303 T CB -2.484 66.427 68.868 0.072 0.000 1.771 303 T HN 0.379 nan 8.240 nan 0.000 0.706 304 F N -1.194 118.725 119.950 -0.051 0.000 3.021 304 F HA -0.183 4.344 4.527 0.000 0.000 0.294 304 F C 0.617 176.378 175.800 -0.065 0.000 0.761 304 F CA 1.404 59.371 58.000 -0.054 0.000 1.102 304 F CB -1.381 37.612 39.000 -0.012 0.000 1.380 304 F HN 0.530 nan 8.300 nan 0.000 0.387 305 D N 1.913 122.332 120.400 0.031 0.000 2.453 305 D HA 0.273 4.913 4.640 0.000 0.000 0.223 305 D C 1.201 177.444 176.300 -0.096 0.000 1.183 305 D CA -0.044 53.961 54.000 0.009 0.000 0.933 305 D CB 0.701 41.513 40.800 0.020 0.000 1.038 305 D HN 0.324 nan 8.370 nan 0.000 0.513 306 L N 0.702 121.849 121.223 -0.126 0.000 2.575 306 L HA 0.137 4.477 4.340 0.000 0.000 0.228 306 L C 1.546 178.219 176.870 -0.329 0.000 1.075 306 L CA 0.124 54.782 54.840 -0.304 0.000 0.867 306 L CB 0.289 42.051 42.059 -0.495 0.000 1.097 306 L HN 0.213 nan 8.230 nan 0.000 0.485 307 A N 1.431 124.144 122.820 -0.179 0.000 2.900 307 A HA 0.437 4.757 4.320 0.000 0.000 0.246 307 A C 0.841 178.400 177.584 -0.041 0.000 1.725 307 A CA 0.014 52.007 52.037 -0.073 0.000 1.400 307 A CB -0.923 18.206 19.000 0.214 0.000 0.973 307 A HN 0.230 nan 8.150 nan 0.000 0.635 308 A N 1.438 124.213 122.820 -0.075 0.000 2.401 308 A HA 0.588 4.908 4.320 0.000 0.000 0.259 308 A C -2.459 175.077 177.584 -0.081 0.000 1.103 308 A CA -1.323 50.687 52.037 -0.045 0.000 0.789 308 A CB -0.038 18.965 19.000 0.005 0.000 1.035 308 A HN 0.407 nan 8.150 nan 0.000 0.491 309 P HA 0.352 nan 4.420 nan 0.000 0.275 309 P C -0.167 177.070 177.300 -0.105 0.000 1.228 309 P CA 0.126 63.122 63.100 -0.174 0.000 0.786 309 P CB 1.094 32.703 31.700 -0.151 0.000 0.927 310 T N -2.176 112.267 114.554 -0.185 0.000 2.903 310 T HA 0.264 4.614 4.350 0.000 0.000 0.299 310 T C 0.922 175.575 174.700 -0.078 0.000 1.093 310 T CA -0.751 61.307 62.100 -0.070 0.000 1.002 310 T CB 0.612 69.423 68.868 -0.096 0.000 1.127 310 T HN -0.047 nan 8.240 nan 0.000 0.488 311 V N 1.869 121.820 119.914 0.062 0.000 2.277 311 V HA -0.264 3.856 4.120 0.000 0.000 0.253 311 V C 2.838 178.831 176.094 -0.168 0.000 1.067 311 V CA 2.763 65.103 62.300 0.066 0.000 1.047 311 V CB -1.322 30.554 31.823 0.087 0.000 0.649 311 V HN 1.046 nan 8.190 nan 0.000 0.447 312 N N -0.160 118.273 118.700 -0.445 0.000 2.132 312 N HA -0.250 4.490 4.740 0.000 0.000 0.191 312 N C 1.884 177.185 175.510 -0.348 0.000 1.015 312 N CA 1.982 54.776 53.050 -0.427 0.000 0.864 312 N CB -0.194 37.971 38.487 -0.537 0.000 1.006 312 N HN 0.647 nan 8.380 nan 0.000 0.430 313 Q N -1.655 117.916 119.800 -0.381 0.000 2.123 313 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 313 Q C 1.521 177.181 176.000 -0.566 0.000 0.966 313 Q CA 1.103 56.630 55.803 -0.461 0.000 0.845 313 Q CB -0.102 28.305 28.738 -0.551 0.000 0.907 313 Q HN 0.425 nan 8.270 nan 0.000 0.439 314 F N 0.662 120.366 119.950 -0.410 0.000 2.128 314 F HA -0.112 4.415 4.527 0.000 0.000 0.295 314 F C 2.081 177.182 175.800 -1.165 0.000 1.100 314 F CA 0.800 58.389 58.000 -0.685 0.000 1.260 314 F CB -0.533 38.184 39.000 -0.472 0.000 1.009 314 F HN -0.018 nan 8.300 nan 0.000 0.476 315 L N -0.749 120.096 121.223 -0.630 0.000 2.013 315 L HA -0.299 4.042 4.340 0.000 0.000 0.212 315 L C 2.551 178.717 176.870 -1.174 0.000 1.073 315 L CA 2.022 56.355 54.840 -0.844 0.000 0.753 315 L CB -1.234 40.441 42.059 -0.640 0.000 0.890 315 L HN 0.198 nan 8.230 nan 0.000 0.432 316 T N -1.068 113.044 114.554 -0.736 0.000 2.849 316 T HA -0.237 4.113 4.350 0.000 0.000 0.270 316 T C 1.798 176.280 174.700 -0.363 0.000 1.066 316 T CA 1.568 63.395 62.100 -0.456 0.000 1.130 316 T CB -0.016 68.703 68.868 -0.248 0.000 0.864 316 T HN 0.419 nan 8.240 nan 0.000 0.481 317 Q N -1.363 118.165 119.800 -0.453 0.000 2.354 317 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 317 Q C 1.742 177.568 176.000 -0.290 0.000 0.933 317 Q CA 0.572 56.201 55.803 -0.290 0.000 0.901 317 Q CB 0.098 28.706 28.738 -0.216 0.000 1.007 317 Q HN 0.558 nan 8.270 nan 0.000 0.495 318 Y N -0.802 119.186 120.300 -0.520 0.000 2.263 318 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 318 Y C 1.683 177.162 175.900 -0.703 0.000 1.130 318 Y CA 0.190 57.810 58.100 -0.800 0.000 1.179 318 Y CB -0.449 37.394 38.460 -1.028 0.000 0.998 318 Y HN 0.107 nan 8.280 nan 0.000 0.532 319 F N -0.307 119.433 119.950 -0.350 0.000 2.583 319 F HA -0.102 4.425 4.527 0.000 0.000 0.297 319 F C 1.776 177.571 175.800 -0.008 0.000 1.131 319 F CA 0.401 58.313 58.000 -0.148 0.000 1.467 319 F CB -1.303 37.675 39.000 -0.037 0.000 1.097 319 F HN 0.062 nan 8.300 nan 0.000 0.586 320 L N -1.467 119.856 121.223 0.167 0.000 2.591 320 L HA -0.015 4.325 4.340 0.000 0.000 0.228 320 L C 1.415 178.498 176.870 0.355 0.000 1.133 320 L CA 0.488 55.469 54.840 0.235 0.000 0.880 320 L CB -0.485 41.722 42.059 0.247 0.000 1.033 320 L HN 0.235 nan 8.230 nan 0.000 0.450 321 H N -0.838 118.276 119.070 0.074 0.000 2.520 321 H HA 0.196 4.752 4.556 0.000 0.000 0.284 321 H C 0.122 175.522 175.328 0.120 0.000 1.037 321 H CA -0.352 55.734 56.048 0.062 0.000 1.168 321 H CB 0.637 30.397 29.762 -0.002 0.000 1.497 321 H HN 0.370 nan 8.280 nan 0.000 0.547 322 Q N 1.416 121.386 119.800 0.283 0.000 2.279 322 Q HA 0.038 4.378 4.340 0.000 0.000 0.256 322 Q C 0.767 176.836 176.000 0.115 0.000 0.937 322 Q CA -0.451 55.479 55.803 0.212 0.000 0.933 322 Q CB 1.471 30.342 28.738 0.221 0.000 1.189 322 Q HN 0.351 nan 8.270 nan 0.000 0.417 323 Q N 1.981 121.822 119.800 0.067 0.000 2.050 323 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 323 Q C -0.579 175.440 176.000 0.033 0.000 0.980 323 Q CA 1.640 57.463 55.803 0.033 0.000 0.840 323 Q CB -1.067 27.679 28.738 0.013 0.000 0.898 323 Q HN 0.622 nan 8.270 nan 0.000 0.424 324 P HA 0.207 nan 4.420 nan 0.000 0.220 324 P C -0.738 176.578 177.300 0.027 0.000 1.154 324 P CA 1.028 64.141 63.100 0.022 0.000 0.830 324 P CB 0.230 31.937 31.700 0.012 0.000 0.803 325 A N 0.119 122.966 122.820 0.046 0.000 2.435 325 A HA -0.141 4.179 4.320 0.000 0.000 0.686 325 A C -0.315 177.268 177.584 -0.001 0.000 0.138 325 A CA 0.017 52.080 52.037 0.043 0.000 0.026 325 A CB -2.203 16.822 19.000 0.042 0.000 3.973 325 A HN 0.410 nan 8.150 nan 0.000 0.548 326 N N 1.595 120.278 118.700 -0.028 0.000 2.448 326 N HA 0.394 5.134 4.740 0.000 0.000 0.279 326 N C 0.815 176.233 175.510 -0.153 0.000 1.025 326 N CA -0.254 52.751 53.050 -0.076 0.000 0.898 326 N CB 1.203 39.656 38.487 -0.057 0.000 1.303 326 N HN 1.531 nan 8.380 nan 0.000 0.495 327 C N 3.907 123.094 119.300 -0.188 0.000 2.525 327 C HA 0.223 4.683 4.460 0.000 0.000 0.279 327 C C 1.396 176.129 174.990 -0.429 0.000 1.437 327 C CA 0.021 58.860 59.018 -0.298 0.000 1.704 327 C CB -1.278 26.276 27.740 -0.310 0.000 1.672 327 C HN 0.708 nan 8.230 nan 0.000 0.582 328 K N 0.184 120.424 120.400 -0.267 0.000 2.286 328 K HA 0.147 4.467 4.320 0.000 0.000 0.203 328 K C 1.993 178.549 176.600 -0.074 0.000 1.078 328 K CA 0.756 56.939 56.287 -0.174 0.000 0.957 328 K CB 0.042 32.479 32.500 -0.105 0.000 1.018 328 K HN 0.316 nan 8.250 nan 0.000 0.484 329 V N 2.452 122.321 119.914 -0.075 0.000 2.407 329 V HA -0.245 3.876 4.120 0.000 0.000 0.248 329 V C 1.924 177.986 176.094 -0.055 0.000 1.055 329 V CA 1.806 64.093 62.300 -0.021 0.000 1.049 329 V CB -0.444 31.375 31.823 -0.006 0.000 0.662 329 V HN 0.311 nan 8.190 nan 0.000 0.455 330 E N 0.473 120.509 120.200 -0.272 0.000 2.001 330 E HA -0.179 4.171 4.350 0.000 0.000 0.195 330 E C 2.316 178.855 176.600 -0.102 0.000 1.002 330 E CA 1.661 57.680 56.400 -0.636 0.000 0.819 330 E CB -0.339 28.863 29.700 -0.831 0.000 0.769 330 E HN 0.488 nan 8.360 nan 0.000 0.454 331 S N 0.879 116.599 115.700 0.033 0.000 2.493 331 S HA -0.142 4.329 4.470 0.000 0.000 0.243 331 S C 1.676 176.498 174.600 0.370 0.000 0.991 331 S CA 0.512 58.898 58.200 0.311 0.000 0.957 331 S CB -0.112 63.294 63.200 0.342 0.000 0.756 331 S HN 0.134 nan 8.310 nan 0.000 0.521 332 L N 1.490 122.842 121.223 0.215 0.000 2.121 332 L HA 0.326 4.666 4.340 0.000 0.000 0.200 332 L C 2.343 179.356 176.870 0.238 0.000 1.077 332 L CA 1.555 56.517 54.840 0.203 0.000 0.766 332 L CB -1.327 40.821 42.059 0.148 0.000 0.931 332 L HN 0.153 nan 8.230 nan 0.000 0.452 333 A N -0.098 122.891 122.820 0.281 0.000 1.869 333 A HA -0.363 3.957 4.320 0.000 0.000 0.218 333 A C 2.442 180.193 177.584 0.277 0.000 1.203 333 A CA 2.814 55.061 52.037 0.349 0.000 0.638 333 A CB -1.006 18.386 19.000 0.652 0.000 0.831 333 A HN 0.595 nan 8.150 nan 0.000 0.450 334 M N -1.695 118.138 119.600 0.389 0.000 2.116 334 M HA -0.226 4.254 4.480 0.000 0.000 0.255 334 M C 1.909 178.243 176.300 0.057 0.000 1.075 334 M CA 2.578 58.054 55.300 0.293 0.000 1.087 334 M CB -0.330 32.539 32.600 0.449 0.000 1.340 334 M HN 0.598 nan 8.290 nan 0.000 0.402 335 F N -0.066 119.702 119.950 -0.304 0.000 2.293 335 F HA -0.108 4.419 4.527 0.000 0.000 0.300 335 F C 1.352 176.892 175.800 -0.435 0.000 1.086 335 F CA 1.315 58.855 58.000 -0.766 0.000 1.375 335 F CB -0.125 38.205 39.000 -1.116 0.000 1.045 335 F HN 0.085 nan 8.300 nan 0.000 0.516 336 L N -0.135 120.778 121.223 -0.517 0.000 2.162 336 L HA 0.056 4.397 4.340 0.000 0.000 0.205 336 L C 2.778 179.406 176.870 -0.404 0.000 1.086 336 L CA 0.999 55.487 54.840 -0.587 0.000 0.778 336 L CB -1.498 40.359 42.059 -0.337 0.000 0.928 336 L HN 0.314 nan 8.230 nan 0.000 0.446 337 G N -0.185 108.499 108.800 -0.194 0.000 2.408 337 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 337 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 337 G C 1.470 176.305 174.900 -0.108 0.000 1.150 337 G CA 0.678 45.727 45.100 -0.085 0.000 0.776 337 G HN 0.421 nan 8.290 nan 0.000 0.542 338 E N -0.386 119.720 120.200 -0.157 0.000 2.216 338 E HA 0.128 4.478 4.350 0.000 0.000 0.192 338 E C 2.267 178.643 176.600 -0.373 0.000 0.988 338 E CA -0.070 56.204 56.400 -0.210 0.000 0.834 338 E CB -0.132 29.503 29.700 -0.109 0.000 0.772 338 E HN 0.397 nan 8.360 nan 0.000 0.479 339 L N 0.699 121.597 121.223 -0.543 0.000 2.362 339 L HA -0.102 4.238 4.340 0.000 0.000 0.219 339 L C 2.243 178.818 176.870 -0.492 0.000 1.134 339 L CA 1.227 55.722 54.840 -0.574 0.000 0.807 339 L CB -0.097 41.496 42.059 -0.777 0.000 0.927 339 L HN 0.237 nan 8.230 nan 0.000 0.447 340 S N -1.036 114.330 115.700 -0.557 0.000 2.414 340 S HA -0.084 4.387 4.470 0.000 0.000 0.227 340 S C 1.847 176.222 174.600 -0.375 0.000 1.022 340 S CA 0.362 58.096 58.200 -0.777 0.000 0.958 340 S CB -0.507 62.156 63.200 -0.894 0.000 0.797 340 S HN 0.404 nan 8.310 nan 0.000 0.493 341 L N 1.218 122.276 121.223 -0.275 0.000 2.079 341 L HA -0.095 4.245 4.340 0.000 0.000 0.210 341 L C 2.543 179.350 176.870 -0.105 0.000 1.081 341 L CA 0.985 55.719 54.840 -0.177 0.000 0.752 341 L CB -0.824 41.078 42.059 -0.263 0.000 0.896 341 L HN 0.280 nan 8.230 nan 0.000 0.433 342 I N -0.580 119.906 120.570 -0.140 0.000 2.194 342 I HA -0.215 3.955 4.170 0.000 0.000 0.246 342 I C 0.497 176.623 176.117 0.015 0.000 1.093 342 I CA 1.511 62.761 61.300 -0.083 0.000 1.355 342 I CB -0.719 37.172 38.000 -0.181 0.000 1.046 342 I HN 0.271 nan 8.210 nan 0.000 0.413 343 D N 0.089 120.532 120.400 0.071 0.000 2.408 343 D HA 0.378 5.018 4.640 0.000 0.000 0.243 343 D C 0.881 177.284 176.300 0.172 0.000 1.075 343 D CA -0.022 54.074 54.000 0.159 0.000 0.832 343 D CB 2.363 43.309 40.800 0.244 0.000 1.162 343 D HN -0.022 nan 8.370 nan 0.000 0.515 344 A N 2.548 125.419 122.820 0.084 0.000 1.933 344 A HA -0.126 4.194 4.320 0.000 0.000 0.218 344 A C 0.970 178.555 177.584 0.001 0.000 1.175 344 A CA 1.139 53.190 52.037 0.024 0.000 0.628 344 A CB 0.113 19.065 19.000 -0.080 0.000 0.814 344 A HN 0.451 nan 8.150 nan 0.000 0.444 345 D N -1.050 119.350 120.400 0.000 0.000 2.329 345 D HA 0.348 4.988 4.640 0.000 0.000 0.232 345 D C -1.934 174.343 176.300 -0.038 0.000 1.088 345 D CA -1.553 52.416 54.000 -0.052 0.000 0.835 345 D CB 1.823 42.590 40.800 -0.056 0.000 1.078 345 D HN 0.127 nan 8.370 nan 0.000 0.495 346 P HA 0.008 nan 4.420 nan 0.000 0.249 346 P C 1.088 178.239 177.300 -0.249 0.000 1.177 346 P CA 0.080 63.018 63.100 -0.270 0.000 0.879 346 P CB 0.383 31.872 31.700 -0.352 0.000 1.083 347 Y N 0.537 120.866 120.300 0.047 0.000 2.279 347 Y HA -0.222 4.328 4.550 0.000 0.000 0.278 347 Y C 2.179 178.108 175.900 0.049 0.000 1.243 347 Y CA 0.885 59.069 58.100 0.140 0.000 1.223 347 Y CB -1.794 36.741 38.460 0.124 0.000 0.962 347 Y HN -0.061 nan 8.280 nan 0.000 0.543 348 L N 0.907 122.183 121.223 0.089 0.000 2.362 348 L HA -0.164 4.176 4.340 0.000 0.000 0.219 348 L C 2.290 179.145 176.870 -0.025 0.000 1.134 348 L CA 1.624 56.494 54.840 0.051 0.000 0.807 348 L CB -0.639 41.427 42.059 0.011 0.000 0.927 348 L HN 0.373 nan 8.230 nan 0.000 0.447 349 K N -2.428 117.866 120.400 -0.177 0.000 2.243 349 K HA -0.090 4.231 4.320 0.000 0.000 0.201 349 K C 0.110 176.586 176.600 -0.207 0.000 1.051 349 K CA 0.240 56.374 56.287 -0.254 0.000 0.970 349 K CB -0.318 31.926 32.500 -0.426 0.000 0.755 349 K HN 0.069 nan 8.250 nan 0.000 0.465 350 Y N 1.700 122.003 120.300 0.005 0.000 2.295 350 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 350 Y C 0.740 176.648 175.900 0.014 0.000 1.311 350 Y CA -1.081 57.017 58.100 -0.003 0.000 1.430 350 Y CB 0.538 39.003 38.460 0.009 0.000 1.339 350 Y HN -0.150 nan 8.280 nan 0.000 0.552 351 L N 2.392 123.720 121.223 0.175 0.000 2.344 351 L HA 0.295 4.635 4.340 0.000 0.000 0.272 351 L C -1.604 175.306 176.870 0.067 0.000 1.035 351 L CA -1.941 52.956 54.840 0.095 0.000 0.807 351 L CB 1.410 43.498 42.059 0.047 0.000 1.237 351 L HN 0.373 nan 8.230 nan 0.000 0.442 352 P HA -0.220 nan 4.420 nan 0.000 0.216 352 P C 1.577 178.885 177.300 0.013 0.000 1.154 352 P CA 1.630 64.842 63.100 0.187 0.000 0.865 352 P CB 0.181 32.119 31.700 0.396 0.000 0.789 353 S N -1.847 113.541 115.700 -0.520 0.000 2.402 353 S HA -0.084 4.386 4.470 0.000 0.000 0.229 353 S C 1.963 176.367 174.600 -0.327 0.000 1.021 353 S CA 1.117 58.715 58.200 -1.004 0.000 0.974 353 S CB -1.518 60.968 63.200 -1.189 0.000 0.800 353 S HN -0.052 nan 8.310 nan 0.000 0.484 354 V N 2.262 121.982 119.914 -0.325 0.000 2.255 354 V HA -0.058 4.062 4.120 0.000 0.000 0.243 354 V C 2.509 178.395 176.094 -0.346 0.000 1.038 354 V CA 1.747 63.743 62.300 -0.507 0.000 1.008 354 V CB -0.689 30.917 31.823 -0.362 0.000 0.645 354 V HN 0.471 nan 8.190 nan 0.000 0.449 355 I N 0.615 121.081 120.570 -0.174 0.000 2.113 355 I HA -0.353 3.817 4.170 0.000 0.000 0.242 355 I C 2.725 178.831 176.117 -0.019 0.000 1.064 355 I CA 1.820 63.061 61.300 -0.098 0.000 1.320 355 I CB -0.764 37.251 38.000 0.026 0.000 1.028 355 I HN 0.349 nan 8.210 nan 0.000 0.406 356 A N 0.983 123.847 122.820 0.073 0.000 1.971 356 A HA -0.241 4.079 4.320 0.000 0.000 0.222 356 A C 2.386 180.210 177.584 0.401 0.000 1.182 356 A CA 2.333 54.529 52.037 0.266 0.000 0.649 356 A CB -1.506 17.710 19.000 0.360 0.000 0.818 356 A HN 0.536 nan 8.150 nan 0.000 0.458 357 G N -0.893 107.999 108.800 0.154 0.000 2.434 357 G HA2 0.043 4.003 3.960 0.000 0.000 0.214 357 G HA3 0.043 4.003 3.960 0.000 0.000 0.214 357 G C 1.796 176.707 174.900 0.018 0.000 1.202 357 G CA 1.409 46.475 45.100 -0.057 0.000 0.788 357 G HN 0.935 nan 8.290 nan 0.000 0.539 358 A N 1.039 123.780 122.820 -0.131 0.000 2.032 358 A HA 0.174 4.494 4.320 0.000 0.000 0.221 358 A C 2.731 180.391 177.584 0.127 0.000 1.165 358 A CA 2.351 54.358 52.037 -0.050 0.000 0.645 358 A CB -0.631 18.284 19.000 -0.141 0.000 0.807 358 A HN 0.819 nan 8.150 nan 0.000 0.453 359 A N -1.786 121.136 122.820 0.171 0.000 1.929 359 A HA 0.060 4.380 4.320 0.000 0.000 0.216 359 A C 1.869 179.702 177.584 0.415 0.000 1.176 359 A CA 1.452 53.629 52.037 0.234 0.000 0.628 359 A CB -0.494 18.632 19.000 0.210 0.000 0.816 359 A HN 0.636 nan 8.150 nan 0.000 0.444 360 F N -0.905 119.263 119.950 0.363 0.000 2.789 360 F HA 0.179 4.707 4.527 0.000 0.000 0.300 360 F C 1.703 177.752 175.800 0.416 0.000 1.132 360 F CA 0.635 58.893 58.000 0.431 0.000 1.404 360 F CB -0.264 39.017 39.000 0.469 0.000 1.114 360 F HN 0.460 nan 8.300 nan 0.000 0.584 361 H N -0.728 118.511 119.070 0.282 0.000 2.316 361 H HA 0.057 4.613 4.556 0.000 0.000 0.314 361 H C 1.889 177.287 175.328 0.116 0.000 1.057 361 H CA 1.463 57.598 56.048 0.145 0.000 1.402 361 H CB -0.526 29.297 29.762 0.102 0.000 1.443 361 H HN 0.076 nan 8.280 nan 0.000 0.559 362 L N 0.619 121.981 121.223 0.231 0.000 2.661 362 L HA -0.015 4.325 4.340 0.000 0.000 0.236 362 L C 1.459 178.464 176.870 0.226 0.000 1.176 362 L CA 1.553 56.524 54.840 0.219 0.000 0.836 362 L CB -0.951 41.254 42.059 0.243 0.000 0.960 362 L HN 0.467 nan 8.230 nan 0.000 0.455 363 A N -2.156 120.755 122.820 0.152 0.000 2.070 363 A HA 0.172 4.492 4.320 0.000 0.000 0.202 363 A C 1.787 179.394 177.584 0.039 0.000 1.277 363 A CA 0.357 52.478 52.037 0.140 0.000 0.872 363 A CB -0.366 18.747 19.000 0.188 0.000 0.933 363 A HN 0.305 nan 8.150 nan 0.000 0.475 364 L N -1.415 119.753 121.223 -0.091 0.000 2.313 364 L HA 0.087 4.427 4.340 0.000 0.000 0.214 364 L C 1.972 178.781 176.870 -0.101 0.000 1.119 364 L CA 1.496 56.230 54.840 -0.178 0.000 0.809 364 L CB -0.765 41.054 42.059 -0.400 0.000 0.933 364 L HN 0.546 nan 8.230 nan 0.000 0.449 365 Y N -0.436 119.733 120.300 -0.218 0.000 2.286 365 Y HA -0.122 4.428 4.550 0.000 0.000 0.293 365 Y C 2.256 178.123 175.900 -0.056 0.000 1.124 365 Y CA 1.821 59.816 58.100 -0.175 0.000 1.178 365 Y CB -0.382 37.942 38.460 -0.228 0.000 1.010 365 Y HN 0.103 nan 8.280 nan 0.000 0.536 366 T N -0.666 113.902 114.554 0.024 0.000 3.035 366 T HA -0.047 4.303 4.350 0.000 0.000 0.268 366 T C 1.536 176.205 174.700 -0.052 0.000 1.109 366 T CA 1.407 63.512 62.100 0.009 0.000 1.119 366 T CB -0.172 68.825 68.868 0.215 0.000 0.900 366 T HN 0.206 nan 8.240 nan 0.000 0.503 367 V N 0.671 120.545 119.914 -0.067 0.000 3.054 367 V HA 0.023 4.143 4.120 0.000 0.000 0.227 367 V C 2.671 178.712 176.094 -0.089 0.000 1.252 367 V CA 1.042 63.306 62.300 -0.060 0.000 1.279 367 V CB -0.490 31.319 31.823 -0.024 0.000 1.118 367 V HN 0.478 nan 8.190 nan 0.000 0.504 368 T N -1.719 112.780 114.554 -0.091 0.000 3.043 368 T HA 0.238 4.588 4.350 0.000 0.000 0.263 368 T C 1.706 176.341 174.700 -0.109 0.000 1.094 368 T CA 1.470 63.520 62.100 -0.084 0.000 1.127 368 T CB 0.425 69.254 68.868 -0.065 0.000 0.905 368 T HN 1.171 nan 8.240 nan 0.000 0.490 369 G N 1.537 110.231 108.800 -0.176 0.000 2.217 369 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 369 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 369 G C 0.154 175.015 174.900 -0.065 0.000 0.990 369 G CA 0.285 45.244 45.100 -0.236 0.000 0.627 369 G HN 1.007 nan 8.290 nan 0.000 0.522 370 Q N 0.371 120.151 119.800 -0.034 0.000 2.272 370 Q HA 0.791 5.131 4.340 0.000 0.000 0.192 370 Q C 0.329 176.342 176.000 0.022 0.000 1.059 370 Q CA 0.194 56.006 55.803 0.015 0.000 1.084 370 Q CB 0.863 29.593 28.738 -0.013 0.000 1.139 370 Q HN 0.315 nan 8.270 nan 0.000 0.593 371 S N -1.324 114.394 115.700 0.031 0.000 2.855 371 S HA 0.334 4.804 4.470 0.000 0.000 0.308 371 S C -1.355 173.319 174.600 0.123 0.000 1.077 371 S CA -0.871 57.343 58.200 0.024 0.000 0.896 371 S CB 0.507 63.868 63.200 0.270 0.000 1.339 371 S HN 0.681 nan 8.310 nan 0.000 0.602 372 W N 5.723 127.154 121.300 0.219 0.000 2.446 372 W HA 0.251 4.911 4.660 0.000 0.000 0.316 372 W C -2.635 173.956 176.519 0.120 0.000 1.376 372 W CA -1.626 55.832 57.345 0.188 0.000 1.300 372 W CB -0.187 29.428 29.460 0.258 0.000 1.351 372 W HN 0.367 nan 8.180 nan 0.000 0.530 373 P HA -0.062 nan 4.420 nan 0.000 0.271 373 P C 0.256 177.545 177.300 -0.019 0.000 1.244 373 P CA 0.371 63.433 63.100 -0.063 0.000 0.793 373 P CB 0.973 32.618 31.700 -0.092 0.000 0.984 374 E N 0.938 121.161 120.200 0.039 0.000 2.112 374 E HA -0.147 4.203 4.350 0.000 0.000 0.190 374 E C 1.944 178.576 176.600 0.053 0.000 0.979 374 E CA 1.668 58.114 56.400 0.077 0.000 0.814 374 E CB -0.718 29.017 29.700 0.058 0.000 0.762 374 E HN 0.441 nan 8.360 nan 0.000 0.460 375 S N 0.415 116.118 115.700 0.004 0.000 2.392 375 S HA -0.240 4.230 4.470 0.000 0.000 0.232 375 S C 2.012 176.673 174.600 0.102 0.000 1.041 375 S CA 1.535 59.732 58.200 -0.005 0.000 1.026 375 S CB -0.686 62.441 63.200 -0.121 0.000 0.845 375 S HN 0.360 nan 8.310 nan 0.000 0.465 376 L N 0.433 121.685 121.223 0.048 0.000 2.179 376 L HA 0.180 4.520 4.340 0.000 0.000 0.208 376 L C 2.452 179.469 176.870 0.246 0.000 1.096 376 L CA 0.679 55.519 54.840 0.001 0.000 0.779 376 L CB -0.424 41.227 42.059 -0.680 0.000 0.922 376 L HN 0.313 nan 8.230 nan 0.000 0.443 377 I N -0.439 120.325 120.570 0.323 0.000 2.361 377 I HA -0.285 3.885 4.170 0.000 0.000 0.251 377 I C 2.506 178.730 176.117 0.177 0.000 1.133 377 I CA 1.294 62.812 61.300 0.363 0.000 1.413 377 I CB -0.261 37.917 38.000 0.298 0.000 1.073 377 I HN 0.207 nan 8.210 nan 0.000 0.424 378 R N 0.280 120.854 120.500 0.123 0.000 2.173 378 R HA -0.043 4.297 4.340 0.000 0.000 0.208 378 R C 2.278 178.612 176.300 0.057 0.000 1.035 378 R CA 0.473 56.617 56.100 0.073 0.000 1.004 378 R CB -0.015 30.317 30.300 0.054 0.000 0.917 378 R HN 0.257 nan 8.270 nan 0.000 0.462 379 K N 0.381 120.821 120.400 0.066 0.000 2.007 379 K HA -0.108 4.212 4.320 0.000 0.000 0.206 379 K C 1.911 178.497 176.600 -0.024 0.000 1.047 379 K CA 1.947 58.225 56.287 -0.016 0.000 0.937 379 K CB 0.089 32.556 32.500 -0.055 0.000 0.718 379 K HN 0.202 nan 8.250 nan 0.000 0.438 380 T N -3.805 110.784 114.554 0.058 0.000 2.818 380 T HA 0.182 4.532 4.350 0.000 0.000 0.246 380 T C 1.417 175.970 174.700 -0.246 0.000 1.036 380 T CA 0.923 63.018 62.100 -0.007 0.000 1.160 380 T CB 0.116 69.004 68.868 0.034 0.000 0.869 380 T HN 0.353 nan 8.240 nan 0.000 0.419 381 G N 0.171 108.861 108.800 -0.183 0.000 2.164 381 G HA2 -0.068 3.892 3.960 0.000 0.000 0.154 381 G HA3 -0.068 3.892 3.960 0.000 0.000 0.154 381 G C -0.419 174.382 174.900 -0.165 0.000 1.014 381 G CA -0.397 44.604 45.100 -0.165 0.000 0.683 381 G HN 0.550 nan 8.290 nan 0.000 0.500 382 Y N 1.800 122.110 120.300 0.016 0.000 2.334 382 Y HA 0.675 5.225 4.550 0.000 0.000 0.328 382 Y C 1.176 176.950 175.900 -0.209 0.000 1.130 382 Y CA -0.373 57.630 58.100 -0.163 0.000 1.163 382 Y CB 1.519 39.763 38.460 -0.360 0.000 1.207 382 Y HN 0.320 nan 8.280 nan 0.000 0.471 383 T N -1.453 113.055 114.554 -0.077 0.000 2.870 383 T HA 0.394 4.744 4.350 0.000 0.000 0.277 383 T C 0.412 174.923 174.700 -0.314 0.000 1.000 383 T CA -0.726 61.295 62.100 -0.132 0.000 0.982 383 T CB 0.786 69.618 68.868 -0.060 0.000 1.249 383 T HN 0.314 nan 8.240 nan 0.000 0.589 384 L N 0.470 121.536 121.223 -0.261 0.000 2.554 384 L HA 0.297 4.638 4.340 0.000 0.000 0.226 384 L C 2.401 179.110 176.870 -0.267 0.000 1.137 384 L CA 1.056 55.677 54.840 -0.365 0.000 0.863 384 L CB -0.960 40.910 42.059 -0.316 0.000 0.985 384 L HN 0.850 nan 8.230 nan 0.000 0.451 385 E N -0.364 119.729 120.200 -0.179 0.000 2.042 385 E HA -0.108 4.242 4.350 0.000 0.000 0.189 385 E C 2.248 178.767 176.600 -0.136 0.000 0.974 385 E CA 1.460 57.782 56.400 -0.130 0.000 0.806 385 E CB -0.111 29.542 29.700 -0.078 0.000 0.769 385 E HN 0.372 nan 8.360 nan 0.000 0.451 386 S N 0.118 115.741 115.700 -0.129 0.000 2.423 386 S HA -0.050 4.420 4.470 0.000 0.000 0.231 386 S C 1.767 176.237 174.600 -0.218 0.000 1.014 386 S CA 0.777 58.911 58.200 -0.109 0.000 0.965 386 S CB -0.285 62.908 63.200 -0.011 0.000 0.785 386 S HN 0.290 nan 8.310 nan 0.000 0.495 387 L N 0.705 121.728 121.223 -0.333 0.000 2.629 387 L HA 0.300 4.640 4.340 0.000 0.000 0.230 387 L C 2.212 178.862 176.870 -0.367 0.000 1.151 387 L CA 0.020 54.585 54.840 -0.457 0.000 0.924 387 L CB -0.042 41.630 42.059 -0.644 0.000 1.137 387 L HN 0.290 nan 8.230 nan 0.000 0.457 388 K N 1.049 121.292 120.400 -0.262 0.000 2.005 388 K HA -0.053 4.267 4.320 0.000 0.000 0.206 388 K C -0.567 175.940 176.600 -0.156 0.000 1.044 388 K CA 0.864 57.029 56.287 -0.203 0.000 0.942 388 K CB -0.531 31.879 32.500 -0.149 0.000 0.727 388 K HN 0.038 nan 8.250 nan 0.000 0.439 389 P HA -0.233 nan 4.420 nan 0.000 0.216 389 P C 1.514 178.781 177.300 -0.054 0.000 1.157 389 P CA 1.230 64.322 63.100 -0.013 0.000 0.880 389 P CB -0.099 31.650 31.700 0.081 0.000 0.791 390 C N -1.475 117.605 119.300 -0.366 0.000 2.440 390 C HA -0.022 4.438 4.460 0.000 0.000 0.278 390 C C 2.474 177.273 174.990 -0.317 0.000 1.295 390 C CA 0.307 58.836 59.018 -0.816 0.000 1.738 390 C CB -2.015 24.939 27.740 -1.310 0.000 1.987 390 C HN 0.092 nan 8.230 nan 0.000 0.492 391 L N 0.859 121.939 121.223 -0.238 0.000 2.275 391 L HA -0.031 4.309 4.340 0.000 0.000 0.215 391 L C 2.319 179.181 176.870 -0.013 0.000 1.119 391 L CA 1.799 56.568 54.840 -0.119 0.000 0.790 391 L CB -0.546 41.406 42.059 -0.180 0.000 0.919 391 L HN 0.313 nan 8.230 nan 0.000 0.443 392 M N -1.203 118.387 119.600 -0.017 0.000 2.062 392 M HA -0.155 4.325 4.480 0.000 0.000 0.259 392 M C 1.874 178.246 176.300 0.119 0.000 1.076 392 M CA 1.604 56.938 55.300 0.056 0.000 1.122 392 M CB -1.277 31.338 32.600 0.025 0.000 1.312 392 M HN 0.234 nan 8.290 nan 0.000 0.412 393 D N 0.839 121.281 120.400 0.071 0.000 2.104 393 D HA -0.160 4.481 4.640 0.000 0.000 0.194 393 D C 2.056 178.495 176.300 0.231 0.000 0.994 393 D CA 1.112 55.156 54.000 0.072 0.000 0.830 393 D CB -0.443 40.294 40.800 -0.105 0.000 0.959 393 D HN 0.160 nan 8.370 nan 0.000 0.452 394 L N 0.900 122.291 121.223 0.280 0.000 2.187 394 L HA -0.186 4.154 4.340 0.000 0.000 0.213 394 L C 2.078 179.125 176.870 0.295 0.000 1.100 394 L CA 1.732 56.754 54.840 0.302 0.000 0.765 394 L CB -0.836 41.327 42.059 0.173 0.000 0.904 394 L HN 0.048 nan 8.230 nan 0.000 0.437 395 H N -1.207 117.964 119.070 0.167 0.000 2.294 395 H HA -0.052 4.504 4.556 0.000 0.000 0.306 395 H C 2.172 177.613 175.328 0.187 0.000 1.065 395 H CA 1.652 57.816 56.048 0.193 0.000 1.343 395 H CB 0.087 29.922 29.762 0.122 0.000 1.396 395 H HN 0.267 nan 8.280 nan 0.000 0.506 396 Q N -0.128 119.739 119.800 0.110 0.000 2.062 396 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 396 Q C 2.366 178.418 176.000 0.087 0.000 0.996 396 Q CA 2.182 58.009 55.803 0.039 0.000 0.859 396 Q CB -1.022 27.755 28.738 0.066 0.000 0.920 396 Q HN 0.491 nan 8.270 nan 0.000 0.415 397 T N 1.023 115.679 114.554 0.170 0.000 2.699 397 T HA -0.197 4.153 4.350 0.000 0.000 0.268 397 T C 1.545 176.359 174.700 0.191 0.000 1.036 397 T CA 1.519 63.736 62.100 0.194 0.000 1.147 397 T CB -0.432 68.587 68.868 0.252 0.000 0.862 397 T HN 0.273 nan 8.240 nan 0.000 0.446 398 Y N 1.508 121.826 120.300 0.030 0.000 2.114 398 Y HA -0.036 4.514 4.550 0.000 0.000 0.284 398 Y C 2.114 178.028 175.900 0.023 0.000 1.143 398 Y CA 0.863 58.984 58.100 0.035 0.000 1.135 398 Y CB -0.958 37.547 38.460 0.074 0.000 0.980 398 Y HN 0.173 nan 8.280 nan 0.000 0.499 399 L N -0.178 121.059 121.223 0.023 0.000 2.201 399 L HA -0.181 4.159 4.340 0.000 0.000 0.212 399 L C 2.059 178.929 176.870 -0.000 0.000 1.105 399 L CA 1.546 56.321 54.840 -0.107 0.000 0.775 399 L CB -0.286 41.645 42.059 -0.213 0.000 0.913 399 L HN 0.035 nan 8.230 nan 0.000 0.440 400 K N -0.862 119.572 120.400 0.057 0.000 2.358 400 K HA 0.210 4.530 4.320 0.000 0.000 0.197 400 K C 1.937 178.613 176.600 0.127 0.000 1.025 400 K CA 0.392 56.722 56.287 0.072 0.000 1.104 400 K CB 0.322 32.860 32.500 0.062 0.000 0.855 400 K HN 0.175 nan 8.250 nan 0.000 0.531 401 A N 2.843 125.762 122.820 0.165 0.000 1.852 401 A HA -0.158 4.162 4.320 0.000 0.000 0.217 401 A C -0.682 177.010 177.584 0.179 0.000 1.215 401 A CA 1.526 53.677 52.037 0.189 0.000 0.641 401 A CB -1.672 17.466 19.000 0.230 0.000 0.838 401 A HN 0.102 nan 8.150 nan 0.000 0.450 402 P HA -0.144 nan 4.420 nan 0.000 0.221 402 P C 0.402 177.766 177.300 0.107 0.000 1.141 402 P CA 1.489 64.662 63.100 0.122 0.000 0.794 402 P CB -0.111 31.645 31.700 0.093 0.000 0.764 403 Q N -2.114 117.751 119.800 0.109 0.000 2.241 403 Q HA 0.116 4.456 4.340 0.000 0.000 0.296 403 Q C -0.013 176.044 176.000 0.095 0.000 0.889 403 Q CA -0.140 55.712 55.803 0.081 0.000 1.089 403 Q CB -0.131 28.635 28.738 0.046 0.000 1.195 403 Q HN 0.301 nan 8.270 nan 0.000 0.451 404 H N -0.941 118.156 119.070 0.046 0.000 2.525 404 H HA 0.461 5.018 4.556 0.000 0.000 0.340 404 H C 0.417 175.770 175.328 0.041 0.000 1.168 404 H CA -0.051 56.023 56.048 0.043 0.000 1.247 404 H CB 1.796 31.586 29.762 0.047 0.000 1.568 404 H HN 0.212 nan 8.280 nan 0.000 0.536 405 A N 2.877 125.847 122.820 0.250 0.000 2.066 405 A HA -0.068 4.252 4.320 0.000 0.000 0.218 405 A C 0.415 178.158 177.584 0.265 0.000 1.157 405 A CA 0.827 52.990 52.037 0.211 0.000 0.670 405 A CB 0.037 19.099 19.000 0.103 0.000 0.804 405 A HN 0.595 nan 8.150 nan 0.000 0.453 406 Q N -0.854 119.175 119.800 0.381 0.000 2.331 406 Q HA 0.503 4.843 4.340 0.000 0.000 0.267 406 Q C 0.082 176.107 176.000 0.042 0.000 1.006 406 Q CA -0.268 55.606 55.803 0.118 0.000 0.818 406 Q CB 1.760 30.508 28.738 0.016 0.000 1.276 406 Q HN 0.244 nan 8.270 nan 0.000 0.450 407 Q N 0.343 120.179 119.800 0.060 0.000 2.211 407 Q HA 0.179 4.519 4.340 0.000 0.000 0.242 407 Q C 0.871 176.909 176.000 0.063 0.000 0.825 407 Q CA 0.155 55.997 55.803 0.065 0.000 0.951 407 Q CB 0.879 29.667 28.738 0.082 0.000 1.130 407 Q HN 0.627 nan 8.270 nan 0.000 0.496 408 S N 1.475 117.207 115.700 0.053 0.000 2.400 408 S HA -0.174 4.296 4.470 0.000 0.000 0.234 408 S C 1.903 176.548 174.600 0.074 0.000 1.049 408 S CA 1.260 59.494 58.200 0.057 0.000 1.039 408 S CB -0.224 63.002 63.200 0.044 0.000 0.856 408 S HN 0.378 nan 8.310 nan 0.000 0.465 409 I N 0.931 121.542 120.570 0.067 0.000 2.252 409 I HA -0.184 3.986 4.170 0.000 0.000 0.245 409 I C 2.664 178.933 176.117 0.253 0.000 1.102 409 I CA 1.207 62.583 61.300 0.126 0.000 1.385 409 I CB -0.529 37.478 38.000 0.012 0.000 1.064 409 I HN 0.241 nan 8.210 nan 0.000 0.414 410 R N 1.033 121.675 120.500 0.237 0.000 2.070 410 R HA -0.143 4.197 4.340 0.000 0.000 0.233 410 R C 2.088 178.457 176.300 0.115 0.000 1.137 410 R CA 1.274 57.496 56.100 0.204 0.000 0.945 410 R CB -0.362 30.045 30.300 0.178 0.000 0.845 410 R HN 0.378 nan 8.270 nan 0.000 0.430 411 E N 0.870 121.131 120.200 0.101 0.000 2.396 411 E HA -0.218 4.132 4.350 0.000 0.000 0.200 411 E C 1.656 178.308 176.600 0.087 0.000 1.023 411 E CA 0.937 57.384 56.400 0.079 0.000 0.857 411 E CB -0.042 29.698 29.700 0.067 0.000 0.775 411 E HN 0.376 nan 8.360 nan 0.000 0.525 412 K N 0.202 120.671 120.400 0.115 0.000 2.044 412 K HA -0.067 4.253 4.320 0.000 0.000 0.204 412 K C 0.339 176.963 176.600 0.039 0.000 1.045 412 K CA 0.431 56.771 56.287 0.088 0.000 0.951 412 K CB 0.068 32.622 32.500 0.090 0.000 0.738 412 K HN -0.037 nan 8.250 nan 0.000 0.443 413 Y N 2.019 122.205 120.300 -0.189 0.000 2.623 413 Y HA 0.113 4.663 4.550 0.000 0.000 0.341 413 Y C 0.643 176.515 175.900 -0.047 0.000 1.292 413 Y CA 0.172 58.157 58.100 -0.191 0.000 1.840 413 Y CB 0.300 38.519 38.460 -0.403 0.000 1.865 413 Y HN 0.129 nan 8.280 nan 0.000 0.440 414 K N -0.770 119.721 120.400 0.152 0.000 2.631 414 K HA 0.037 4.357 4.320 0.000 0.000 0.200 414 K C 0.708 177.343 176.600 0.058 0.000 1.481 414 K CA -0.329 56.007 56.287 0.082 0.000 1.087 414 K CB 0.320 32.851 32.500 0.051 0.000 1.502 414 K HN 0.229 nan 8.250 nan 0.000 0.560 415 N N 1.707 120.448 118.700 0.067 0.000 2.207 415 N HA -0.092 4.648 4.740 0.000 0.000 0.220 415 N C 0.786 176.209 175.510 -0.145 0.000 1.303 415 N CA 0.928 53.953 53.050 -0.041 0.000 0.875 415 N CB 0.825 39.269 38.487 -0.072 0.000 1.094 415 N HN 0.127 nan 8.380 nan 0.000 0.435 416 S N 0.637 116.211 115.700 -0.210 0.000 2.595 416 S HA -0.042 4.428 4.470 0.000 0.000 0.235 416 S C 1.410 175.693 174.600 -0.529 0.000 0.974 416 S CA 0.708 58.709 58.200 -0.332 0.000 0.942 416 S CB 0.076 63.134 63.200 -0.237 0.000 0.766 416 S HN 0.602 nan 8.310 nan 0.000 0.536 417 K N -0.506 119.596 120.400 -0.497 0.000 2.284 417 K HA 0.186 4.506 4.320 0.000 0.000 0.198 417 K C 0.445 176.709 176.600 -0.560 0.000 1.048 417 K CA 0.493 56.421 56.287 -0.597 0.000 0.987 417 K CB 0.102 32.147 32.500 -0.759 0.000 0.800 417 K HN 0.486 nan 8.250 nan 0.000 0.486 418 Y N -0.615 119.595 120.300 -0.150 0.000 2.467 418 Y HA 0.157 4.707 4.550 0.000 0.000 0.250 418 Y C -0.489 175.521 175.900 0.183 0.000 1.155 418 Y CA -0.357 57.733 58.100 -0.017 0.000 1.249 418 Y CB 0.079 38.361 38.460 -0.297 0.000 1.146 418 Y HN 0.108 nan 8.280 nan 0.000 0.524 419 H N -0.823 118.276 119.070 0.048 0.000 2.756 419 H HA -0.080 4.476 4.556 0.000 0.000 0.315 419 H C 1.448 176.807 175.328 0.051 0.000 1.210 419 H CA 0.251 56.320 56.048 0.035 0.000 1.150 419 H CB -1.573 28.207 29.762 0.030 0.000 1.463 419 H HN 0.505 nan 8.280 nan 0.000 0.427 420 G N 0.140 109.009 108.800 0.115 0.000 2.385 420 G HA2 -0.212 3.749 3.960 0.000 0.000 0.284 420 G HA3 -0.212 3.749 3.960 0.000 0.000 0.284 420 G C 1.175 176.107 174.900 0.053 0.000 0.899 420 G CA 1.007 46.151 45.100 0.072 0.000 1.204 420 G HN 1.118 nan 8.290 nan 0.000 0.486 421 V N -1.913 118.027 119.914 0.045 0.000 3.235 421 V HA 0.035 4.155 4.120 0.000 0.000 0.259 421 V C 2.465 178.429 176.094 -0.217 0.000 1.133 421 V CA 1.951 64.232 62.300 -0.032 0.000 1.128 421 V CB 0.024 31.853 31.823 0.011 0.000 0.757 421 V HN 0.859 nan 8.190 nan 0.000 0.469 422 S N 0.474 115.959 115.700 -0.357 0.000 2.436 422 S HA 0.117 4.587 4.470 0.000 0.000 0.228 422 S C 1.809 176.355 174.600 -0.089 0.000 1.014 422 S CA 0.937 58.870 58.200 -0.444 0.000 0.950 422 S CB -0.567 62.347 63.200 -0.476 0.000 0.784 422 S HN 0.535 nan 8.310 nan 0.000 0.504 423 L N 0.788 121.986 121.223 -0.041 0.000 2.478 423 L HA 0.231 4.571 4.340 0.000 0.000 0.223 423 L C 1.092 177.975 176.870 0.023 0.000 1.140 423 L CA 0.137 54.981 54.840 0.007 0.000 0.842 423 L CB -0.391 41.674 42.059 0.011 0.000 0.953 423 L HN 0.287 nan 8.230 nan 0.000 0.452 424 L N -0.197 121.045 121.223 0.032 0.000 2.416 424 L HA 0.012 4.352 4.340 0.000 0.000 0.212 424 L C 0.078 176.971 176.870 0.037 0.000 1.200 424 L CA -0.209 54.659 54.840 0.046 0.000 0.841 424 L CB 0.164 42.268 42.059 0.076 0.000 1.299 424 L HN 0.247 nan 8.230 nan 0.000 0.538 425 N N -1.063 117.642 118.700 0.009 0.000 2.342 425 N HA 0.484 5.224 4.740 0.000 0.000 0.293 425 N C -2.797 172.619 175.510 -0.156 0.000 1.026 425 N CA -1.638 51.379 53.050 -0.056 0.000 0.857 425 N CB 0.754 39.218 38.487 -0.038 0.000 1.256 425 N HN 0.142 nan 8.380 nan 0.000 0.484 426 P HA 0.350 nan 4.420 nan 0.000 0.275 426 P C -2.457 174.706 177.300 -0.228 0.000 1.228 426 P CA -0.966 61.757 63.100 -0.628 0.000 0.786 426 P CB 0.004 31.228 31.700 -0.794 0.000 0.927 427 P HA 0.025 nan 4.420 nan 0.000 0.272 427 P C 0.779 178.182 177.300 0.173 0.000 1.230 427 P CA -0.080 63.102 63.100 0.137 0.000 0.788 427 P CB 0.581 32.482 31.700 0.335 0.000 0.949 428 E N -0.159 120.144 120.200 0.173 0.000 2.307 428 E HA 0.039 4.390 4.350 0.000 0.000 0.195 428 E C -0.312 176.445 176.600 0.262 0.000 0.975 428 E CA 0.922 57.413 56.400 0.150 0.000 0.878 428 E CB 0.034 29.780 29.700 0.077 0.000 0.845 428 E HN 0.352 nan 8.360 nan 0.000 0.488 429 T N 0.491 115.204 114.554 0.265 0.000 2.889 429 T HA 0.420 4.770 4.350 0.000 0.000 0.315 429 T C 0.645 175.377 174.700 0.053 0.000 1.291 429 T CA -0.654 61.544 62.100 0.163 0.000 1.028 429 T CB 1.652 70.581 68.868 0.101 0.000 1.235 429 T HN -0.014 nan 8.240 nan 0.000 0.491 430 L N 0.880 122.003 121.223 -0.167 0.000 2.463 430 L HA 0.257 4.597 4.340 0.000 0.000 0.219 430 L C 0.412 177.066 176.870 -0.361 0.000 1.088 430 L CA -0.048 54.525 54.840 -0.444 0.000 0.849 430 L CB -0.398 41.394 42.059 -0.445 0.000 1.012 430 L HN 0.705 nan 8.230 nan 0.000 0.468 431 N N 0.186 118.805 118.700 -0.136 0.000 2.754 431 N HA -0.158 4.582 4.740 0.000 0.000 0.248 431 N C -0.013 175.445 175.510 -0.087 0.000 1.093 431 N CA 0.335 53.345 53.050 -0.066 0.000 0.699 431 N CB -1.215 37.276 38.487 0.006 0.000 1.016 431 N HN 0.073 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.156 121.223 -0.111 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.103 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502