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 2wpa_1_B 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 0.000 176.019 176.094 -0.125 0.000 1.182 175 V CA 0.000 62.181 62.300 -0.199 0.000 1.235 175 V CB 0.000 31.732 31.823 -0.152 0.000 1.184 176 P HA 0.426 nan 4.420 nan 0.000 0.274 176 P C 0.571 177.883 177.300 0.021 0.000 1.260 176 P CA -0.296 62.816 63.100 0.021 0.000 0.793 176 P CB 1.007 32.790 31.700 0.138 0.000 1.048 177 D N -1.223 119.189 120.400 0.021 0.000 2.201 177 D HA -0.046 4.594 4.640 -0.000 0.000 0.209 177 D C 0.852 176.979 176.300 -0.289 0.000 0.961 177 D CA 1.384 55.281 54.000 -0.172 0.000 0.861 177 D CB -0.053 40.578 40.800 -0.282 0.000 0.997 177 D HN 0.419 nan 8.370 nan 0.000 0.486 178 Y N -0.126 120.221 120.300 0.079 0.000 2.571 178 Y HA 0.096 4.646 4.550 -0.000 0.000 0.275 178 Y C 1.700 177.663 175.900 0.105 0.000 1.179 178 Y CA -0.305 57.838 58.100 0.071 0.000 1.242 178 Y CB -0.145 38.339 38.460 0.039 0.000 1.126 178 Y HN 0.023 nan 8.280 nan 0.000 0.524 179 H N 1.129 120.267 119.070 0.114 0.000 2.319 179 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 179 H C 2.223 177.629 175.328 0.130 0.000 1.097 179 H CA 2.475 58.589 56.048 0.109 0.000 1.285 179 H CB 0.262 30.066 29.762 0.071 0.000 1.368 179 H HN 0.510 nan 8.280 nan 0.000 0.495 180 E N -0.360 119.921 120.200 0.135 0.000 2.072 180 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 180 E C 1.677 178.344 176.600 0.111 0.000 0.985 180 E CA 1.365 57.822 56.400 0.095 0.000 0.801 180 E CB -0.028 29.734 29.700 0.104 0.000 0.750 180 E HN 0.543 nan 8.360 nan 0.000 0.452 181 D N 0.570 121.044 120.400 0.125 0.000 2.144 181 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 181 D C 2.082 178.467 176.300 0.141 0.000 0.984 181 D CA 1.023 55.103 54.000 0.134 0.000 0.834 181 D CB -0.036 40.863 40.800 0.164 0.000 0.955 181 D HN 0.364 nan 8.370 nan 0.000 0.465 182 I N 0.423 121.071 120.570 0.129 0.000 2.233 182 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 182 I C 2.552 178.716 176.117 0.078 0.000 1.093 182 I CA 0.843 62.211 61.300 0.112 0.000 1.380 182 I CB -0.403 37.636 38.000 0.065 0.000 1.067 182 I HN 0.146 nan 8.210 nan 0.000 0.413 183 H N 1.236 120.270 119.070 -0.061 0.000 2.290 183 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 183 H C 2.127 177.500 175.328 0.076 0.000 1.087 183 H CA 2.350 58.377 56.048 -0.035 0.000 1.291 183 H CB 0.058 29.789 29.762 -0.052 0.000 1.369 183 H HN 0.226 nan 8.280 nan 0.000 0.492 184 T N 0.540 115.134 114.554 0.067 0.000 2.699 184 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 184 T C 1.758 176.497 174.700 0.066 0.000 1.036 184 T CA 1.651 63.776 62.100 0.042 0.000 1.147 184 T CB -0.744 68.189 68.868 0.108 0.000 0.862 184 T HN 0.416 nan 8.240 nan 0.000 0.446 185 Y N 1.621 121.907 120.300 -0.023 0.000 2.200 185 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 185 Y C 1.990 177.874 175.900 -0.026 0.000 1.137 185 Y CA 0.676 58.766 58.100 -0.017 0.000 1.163 185 Y CB -0.587 37.866 38.460 -0.012 0.000 0.988 185 Y HN 0.139 nan 8.280 nan 0.000 0.518 186 L N -0.481 120.646 121.223 -0.159 0.000 2.056 186 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 186 L C 2.608 179.471 176.870 -0.011 0.000 1.078 186 L CA 1.059 55.761 54.840 -0.229 0.000 0.749 186 L CB -0.501 41.319 42.059 -0.398 0.000 0.901 186 L HN 0.058 nan 8.230 nan 0.000 0.433 187 R N 0.439 120.953 120.500 0.024 0.000 2.127 187 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 187 R C 2.014 178.302 176.300 -0.019 0.000 1.134 187 R CA 1.198 57.312 56.100 0.022 0.000 0.975 187 R CB -0.449 29.774 30.300 -0.127 0.000 0.865 187 R HN 0.558 nan 8.270 nan 0.000 0.447 188 E N -0.206 119.956 120.200 -0.064 0.000 2.047 188 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 188 E C 1.888 178.422 176.600 -0.109 0.000 0.987 188 E CA 0.830 57.192 56.400 -0.065 0.000 0.799 188 E CB -0.023 29.654 29.700 -0.039 0.000 0.752 188 E HN 0.127 nan 8.360 nan 0.000 0.449 189 M N 0.879 120.339 119.600 -0.233 0.000 2.394 189 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 189 M C 2.050 178.299 176.300 -0.086 0.000 1.073 189 M CA 1.153 56.320 55.300 -0.221 0.000 1.111 189 M CB -0.692 31.660 32.600 -0.413 0.000 1.401 189 M HN 0.177 nan 8.290 nan 0.000 0.448 190 E N -0.097 120.090 120.200 -0.021 0.000 2.216 190 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 190 E C 1.702 178.316 176.600 0.024 0.000 0.988 190 E CA 0.946 57.373 56.400 0.044 0.000 0.834 190 E CB -0.368 29.410 29.700 0.130 0.000 0.772 190 E HN 0.238 nan 8.360 nan 0.000 0.479 191 V N 1.215 121.134 119.914 0.008 0.000 2.667 191 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 191 V C 2.058 178.154 176.094 0.004 0.000 1.065 191 V CA 1.794 64.100 62.300 0.009 0.000 1.083 191 V CB -0.320 31.508 31.823 0.008 0.000 0.692 191 V HN 0.230 nan 8.190 nan 0.000 0.468 192 K N -1.059 119.336 120.400 -0.008 0.000 2.211 192 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 192 K C 1.704 178.301 176.600 -0.004 0.000 1.052 192 K CA 1.016 57.298 56.287 -0.007 0.000 0.973 192 K CB -0.131 32.360 32.500 -0.016 0.000 0.766 192 K HN 0.359 nan 8.250 nan 0.000 0.466 193 C N 2.209 121.507 119.300 -0.002 0.000 2.551 193 C HA 0.117 4.577 4.460 -0.000 0.000 0.284 193 C C 0.748 175.752 174.990 0.024 0.000 1.329 193 C CA -0.586 58.438 59.018 0.009 0.000 1.683 193 C CB -1.465 26.282 27.740 0.012 0.000 1.730 193 C HN 0.236 nan 8.230 nan 0.000 0.591 194 K N 2.237 122.651 120.400 0.023 0.000 2.339 194 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 194 K C -2.242 174.380 176.600 0.036 0.000 1.050 194 K CA -0.930 55.378 56.287 0.034 0.000 0.956 194 K CB 0.525 33.042 32.500 0.028 0.000 0.990 194 K HN 0.103 nan 8.250 nan 0.000 0.475 195 P HA 0.010 nan 4.420 nan 0.000 0.270 195 P C -1.024 176.329 177.300 0.088 0.000 1.223 195 P CA -0.171 62.968 63.100 0.066 0.000 0.785 195 P CB 0.453 32.224 31.700 0.118 0.000 0.923 196 K N 1.146 121.607 120.400 0.103 0.000 2.378 196 K HA 0.061 4.381 4.320 -0.000 0.000 0.288 196 K C 1.150 177.860 176.600 0.184 0.000 1.057 196 K CA -0.181 56.178 56.287 0.121 0.000 0.971 196 K CB 0.365 32.929 32.500 0.107 0.000 0.975 196 K HN 0.156 nan 8.250 nan 0.000 0.475 197 V N 2.672 122.634 119.914 0.080 0.000 2.282 197 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 197 V C 1.577 177.659 176.094 -0.019 0.000 1.057 197 V CA 2.290 64.605 62.300 0.025 0.000 1.032 197 V CB -0.310 31.497 31.823 -0.028 0.000 0.645 197 V HN 0.986 nan 8.190 nan 0.000 0.447 198 G N -1.446 107.349 108.800 -0.008 0.000 3.959 198 G HA2 0.153 4.113 3.960 -0.000 0.000 0.298 198 G HA3 0.153 4.113 3.960 -0.000 0.000 0.298 198 G C 0.729 175.616 174.900 -0.022 0.000 1.211 198 G CA 0.165 45.230 45.100 -0.057 0.000 1.001 198 G HN 0.648 nan 8.290 nan 0.000 0.561 199 Y N -1.107 119.185 120.300 -0.013 0.000 2.352 199 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 199 Y C 2.212 178.110 175.900 -0.004 0.000 1.136 199 Y CA 1.084 59.178 58.100 -0.009 0.000 1.227 199 Y CB -0.225 38.234 38.460 -0.003 0.000 0.991 199 Y HN 0.226 nan 8.280 nan 0.000 0.545 200 M N 2.434 121.750 119.600 -0.473 0.000 2.159 200 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 200 M C 2.073 178.320 176.300 -0.088 0.000 1.063 200 M CA 2.116 57.220 55.300 -0.328 0.000 1.110 200 M CB -0.511 31.829 32.600 -0.432 0.000 1.374 200 M HN 0.497 nan 8.290 nan 0.000 0.411 201 K N -1.256 119.094 120.400 -0.082 0.000 2.296 201 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 201 K C 1.562 178.159 176.600 -0.005 0.000 1.048 201 K CA 1.069 57.332 56.287 -0.041 0.000 0.966 201 K CB -0.273 32.197 32.500 -0.049 0.000 0.754 201 K HN 0.228 nan 8.250 nan 0.000 0.466 202 K N 0.952 121.363 120.400 0.018 0.000 2.486 202 K HA 0.061 4.381 4.320 -0.000 0.000 0.194 202 K C 0.244 176.872 176.600 0.046 0.000 1.033 202 K CA 0.311 56.617 56.287 0.032 0.000 1.004 202 K CB 0.234 32.759 32.500 0.043 0.000 0.798 202 K HN 0.166 nan 8.250 nan 0.000 0.495 203 Q N 1.091 120.932 119.800 0.067 0.000 2.296 203 Q HA 0.041 4.381 4.340 -0.000 0.000 0.262 203 Q C -1.668 174.356 176.000 0.041 0.000 0.981 203 Q CA -1.218 54.628 55.803 0.073 0.000 0.905 203 Q CB 0.975 29.783 28.738 0.117 0.000 1.186 203 Q HN 0.074 nan 8.270 nan 0.000 0.399 204 P HA -0.105 nan 4.420 nan 0.000 0.219 204 P C 0.362 177.674 177.300 0.020 0.000 1.150 204 P CA 1.182 64.294 63.100 0.021 0.000 0.814 204 P CB 0.614 32.324 31.700 0.017 0.000 0.787 205 D N -0.915 119.503 120.400 0.030 0.000 2.415 205 D HA 0.113 4.753 4.640 -0.000 0.000 0.269 205 D C 0.872 177.191 176.300 0.030 0.000 1.099 205 D CA -0.095 53.921 54.000 0.027 0.000 0.865 205 D CB 0.393 41.210 40.800 0.028 0.000 1.359 205 D HN 0.156 nan 8.370 nan 0.000 0.506 206 I N -0.606 119.990 120.570 0.043 0.000 2.863 206 I HA 0.675 4.845 4.170 -0.000 0.000 0.311 206 I C -0.199 175.939 176.117 0.035 0.000 1.026 206 I CA -0.702 60.626 61.300 0.047 0.000 1.077 206 I CB 2.071 40.116 38.000 0.075 0.000 1.262 206 I HN -0.121 nan 8.210 nan 0.000 0.461 207 T N -0.821 113.749 114.554 0.026 0.000 2.887 207 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 207 T C 0.405 175.107 174.700 0.004 0.000 1.087 207 T CA -0.755 61.347 62.100 0.004 0.000 1.009 207 T CB 1.460 70.326 68.868 -0.003 0.000 1.203 207 T HN 0.733 nan 8.240 nan 0.000 0.518 208 N N 0.294 118.980 118.700 -0.022 0.000 2.137 208 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 208 N C 2.016 177.539 175.510 0.021 0.000 1.017 208 N CA 1.305 54.346 53.050 -0.015 0.000 0.859 208 N CB -0.119 38.346 38.487 -0.037 0.000 1.002 208 N HN 0.596 nan 8.380 nan 0.000 0.428 209 S N 0.826 116.536 115.700 0.016 0.000 2.355 209 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 209 S C 1.937 176.562 174.600 0.042 0.000 1.031 209 S CA 0.889 59.106 58.200 0.028 0.000 0.993 209 S CB -0.074 63.131 63.200 0.008 0.000 0.859 209 S HN 0.214 nan 8.310 nan 0.000 0.453 210 M N 0.883 120.505 119.600 0.036 0.000 2.108 210 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 210 M C 2.521 178.859 176.300 0.064 0.000 1.066 210 M CA 1.743 57.068 55.300 0.042 0.000 1.107 210 M CB -0.633 31.989 32.600 0.038 0.000 1.356 210 M HN 0.360 nan 8.290 nan 0.000 0.406 211 R N 1.022 121.566 120.500 0.074 0.000 2.083 211 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 211 R C 2.247 178.606 176.300 0.098 0.000 1.137 211 R CA 1.809 57.967 56.100 0.096 0.000 0.951 211 R CB -0.345 30.016 30.300 0.101 0.000 0.851 211 R HN 0.351 nan 8.270 nan 0.000 0.434 212 A N 1.218 124.093 122.820 0.093 0.000 1.940 212 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 212 A C 2.198 179.853 177.584 0.117 0.000 1.176 212 A CA 1.571 53.673 52.037 0.108 0.000 0.631 212 A CB -0.532 18.552 19.000 0.140 0.000 0.814 212 A HN 0.416 nan 8.150 nan 0.000 0.446 213 I N -0.938 119.696 120.570 0.108 0.000 2.286 213 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 213 I C 2.435 178.644 176.117 0.153 0.000 1.115 213 I CA 1.199 62.565 61.300 0.111 0.000 1.392 213 I CB -0.272 37.769 38.000 0.068 0.000 1.065 213 I HN 0.420 nan 8.210 nan 0.000 0.418 214 L N 0.512 121.823 121.223 0.147 0.000 2.027 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 214 L C 2.388 179.421 176.870 0.272 0.000 1.074 214 L CA 1.812 56.783 54.840 0.220 0.000 0.745 214 L CB -0.464 41.695 42.059 0.167 0.000 0.898 214 L HN -0.043 nan 8.230 nan 0.000 0.433 215 V N 0.067 120.079 119.914 0.163 0.000 2.261 215 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 215 V C 2.464 178.615 176.094 0.094 0.000 1.047 215 V CA 2.061 64.421 62.300 0.101 0.000 1.015 215 V CB -0.977 30.871 31.823 0.041 0.000 0.642 215 V HN 0.606 nan 8.190 nan 0.000 0.446 216 D N -1.199 119.265 120.400 0.106 0.000 2.158 216 D HA -0.283 4.357 4.640 -0.000 0.000 0.197 216 D C 1.980 178.377 176.300 0.160 0.000 0.995 216 D CA 1.822 55.883 54.000 0.102 0.000 0.846 216 D CB -0.065 40.802 40.800 0.113 0.000 0.941 216 D HN 0.632 nan 8.370 nan 0.000 0.456 217 W N 1.311 122.631 121.300 0.033 0.000 2.388 217 W HA -0.058 4.602 4.660 -0.000 0.000 0.294 217 W C 2.140 178.687 176.519 0.047 0.000 1.212 217 W CA 0.855 58.224 57.345 0.040 0.000 1.271 217 W CB -0.531 28.954 29.460 0.043 0.000 1.126 217 W HN -0.046 nan 8.180 nan 0.000 0.535 218 L N -0.495 120.675 121.223 -0.088 0.000 2.109 218 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 218 L C 2.337 179.082 176.870 -0.208 0.000 1.086 218 L CA 0.905 55.565 54.840 -0.300 0.000 0.760 218 L CB -1.230 40.768 42.059 -0.101 0.000 0.910 218 L HN -0.210 nan 8.230 nan 0.000 0.437 219 V N 0.218 120.076 119.914 -0.094 0.000 2.278 219 V HA -0.379 3.741 4.120 -0.000 0.000 0.251 219 V C 2.469 178.524 176.094 -0.064 0.000 1.062 219 V CA 2.263 64.532 62.300 -0.052 0.000 1.038 219 V CB -0.509 31.307 31.823 -0.012 0.000 0.646 219 V HN 0.498 nan 8.190 nan 0.000 0.447 220 E N -0.281 119.867 120.200 -0.086 0.000 2.051 220 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 220 E C 2.177 178.692 176.600 -0.142 0.000 0.991 220 E CA 1.631 57.984 56.400 -0.078 0.000 0.799 220 E CB -0.066 29.612 29.700 -0.036 0.000 0.748 220 E HN 0.444 nan 8.360 nan 0.000 0.449 221 V N 0.335 120.060 119.914 -0.316 0.000 2.407 221 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 221 V C 2.286 178.331 176.094 -0.081 0.000 1.055 221 V CA 1.859 63.984 62.300 -0.291 0.000 1.049 221 V CB -0.819 30.635 31.823 -0.615 0.000 0.662 221 V HN 0.477 nan 8.190 nan 0.000 0.455 222 G N -0.569 108.181 108.800 -0.084 0.000 2.408 222 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 222 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 222 G C 1.466 176.381 174.900 0.025 0.000 1.150 222 G CA 0.441 45.539 45.100 -0.004 0.000 0.776 222 G HN 0.470 nan 8.290 nan 0.000 0.542 223 E N 0.558 120.760 120.200 0.002 0.000 2.110 223 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 223 E C 2.316 178.901 176.600 -0.025 0.000 0.988 223 E CA 1.195 57.597 56.400 0.003 0.000 0.804 223 E CB -0.160 29.542 29.700 0.002 0.000 0.745 223 E HN 0.514 nan 8.360 nan 0.000 0.458 224 E N 0.033 120.204 120.200 -0.047 0.000 2.077 224 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 224 E C 0.910 177.332 176.600 -0.298 0.000 0.989 224 E CA 1.127 57.430 56.400 -0.162 0.000 0.800 224 E CB -0.188 29.414 29.700 -0.163 0.000 0.746 224 E HN 0.311 nan 8.360 nan 0.000 0.452 225 Y N 0.177 120.432 120.300 -0.075 0.000 2.555 225 Y HA 0.346 4.896 4.550 -0.000 0.000 0.259 225 Y C -0.227 175.655 175.900 -0.031 0.000 1.179 225 Y CA -0.169 57.890 58.100 -0.068 0.000 1.230 225 Y CB 0.325 38.707 38.460 -0.131 0.000 1.146 225 Y HN -0.140 nan 8.280 nan 0.000 0.526 226 K N 0.809 121.251 120.400 0.070 0.000 3.244 226 K HA -0.197 4.123 4.320 -0.000 0.000 0.270 226 K C -0.825 175.822 176.600 0.079 0.000 1.016 226 K CA 0.250 56.570 56.287 0.055 0.000 0.754 226 K CB -1.948 30.574 32.500 0.036 0.000 1.326 226 K HN 0.353 nan 8.250 nan 0.000 0.465 227 L N 0.880 122.154 121.223 0.084 0.000 2.399 227 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 227 L C 1.258 178.178 176.870 0.083 0.000 1.089 227 L CA -1.121 53.769 54.840 0.084 0.000 0.802 227 L CB 0.628 42.733 42.059 0.077 0.000 1.180 227 L HN 0.109 nan 8.230 nan 0.000 0.454 228 Q N 0.981 120.833 119.800 0.085 0.000 2.474 228 Q HA 0.024 4.364 4.340 -0.000 0.000 0.256 228 Q C 0.505 176.573 176.000 0.112 0.000 1.048 228 Q CA -0.026 55.834 55.803 0.095 0.000 0.922 228 Q CB 0.350 29.140 28.738 0.086 0.000 1.288 228 Q HN 0.466 nan 8.270 nan 0.000 0.484 229 N N 1.284 120.068 118.700 0.140 0.000 2.244 229 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 229 N C 1.439 177.074 175.510 0.208 0.000 1.016 229 N CA 0.964 54.127 53.050 0.189 0.000 0.866 229 N CB 0.025 38.647 38.487 0.226 0.000 0.980 229 N HN 0.566 nan 8.380 nan 0.000 0.430 230 E N 0.634 120.903 120.200 0.116 0.000 2.118 230 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 230 E C 1.456 178.113 176.600 0.095 0.000 0.992 230 E CA 1.467 57.913 56.400 0.077 0.000 0.804 230 E CB -0.387 29.343 29.700 0.050 0.000 0.741 230 E HN 0.244 nan 8.360 nan 0.000 0.458 231 T N 1.184 115.791 114.554 0.089 0.000 2.665 231 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 231 T C 1.715 176.418 174.700 0.005 0.000 1.035 231 T CA 1.471 63.604 62.100 0.056 0.000 1.151 231 T CB -0.522 68.388 68.868 0.070 0.000 0.862 231 T HN 0.202 nan 8.240 nan 0.000 0.438 232 L N 0.898 122.145 121.223 0.039 0.000 2.012 232 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 232 L C 2.392 179.221 176.870 -0.069 0.000 1.073 232 L CA 1.908 56.736 54.840 -0.021 0.000 0.748 232 L CB -0.844 41.208 42.059 -0.011 0.000 0.891 232 L HN 0.395 nan 8.230 nan 0.000 0.431 233 H N -0.773 118.251 119.070 -0.076 0.000 2.387 233 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 233 H C 2.318 177.541 175.328 -0.176 0.000 1.090 233 H CA 1.932 57.925 56.048 -0.091 0.000 1.332 233 H CB 0.008 29.737 29.762 -0.055 0.000 1.386 233 H HN 0.381 nan 8.280 nan 0.000 0.516 234 L N 0.142 121.286 121.223 -0.132 0.000 2.027 234 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 234 L C 2.983 179.306 176.870 -0.911 0.000 1.074 234 L CA 0.902 55.460 54.840 -0.469 0.000 0.745 234 L CB -0.476 41.326 42.059 -0.428 0.000 0.898 234 L HN 0.214 nan 8.230 nan 0.000 0.433 235 A N -0.425 122.029 122.820 -0.611 0.000 1.940 235 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 235 A C 2.315 179.748 177.584 -0.252 0.000 1.176 235 A CA 1.814 53.573 52.037 -0.463 0.000 0.631 235 A CB -0.837 18.051 19.000 -0.187 0.000 0.814 235 A HN 0.217 nan 8.150 nan 0.000 0.446 236 V N 1.447 121.252 119.914 -0.183 0.000 2.407 236 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 236 V C 2.565 178.635 176.094 -0.040 0.000 1.055 236 V CA 2.067 64.319 62.300 -0.080 0.000 1.049 236 V CB -0.952 30.817 31.823 -0.090 0.000 0.662 236 V HN 0.817 nan 8.190 nan 0.000 0.455 237 N N -0.080 118.566 118.700 -0.090 0.000 2.120 237 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 237 N C 1.934 177.526 175.510 0.136 0.000 1.024 237 N CA 1.789 54.846 53.050 0.012 0.000 0.852 237 N CB -0.216 38.272 38.487 0.002 0.000 1.003 237 N HN 0.471 nan 8.380 nan 0.000 0.424 238 Y N 1.438 121.719 120.300 -0.032 0.000 2.181 238 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 238 Y C 2.557 178.448 175.900 -0.015 0.000 1.146 238 Y CA 0.178 58.252 58.100 -0.043 0.000 1.164 238 Y CB -0.832 37.579 38.460 -0.081 0.000 0.982 238 Y HN 0.039 nan 8.280 nan 0.000 0.515 239 I N -0.046 120.604 120.570 0.133 0.000 2.142 239 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 239 I C 2.004 178.164 176.117 0.072 0.000 1.078 239 I CA 1.625 62.975 61.300 0.083 0.000 1.343 239 I CB -0.365 37.672 38.000 0.061 0.000 1.046 239 I HN 0.079 nan 8.210 nan 0.000 0.405 240 D N 0.611 121.051 120.400 0.066 0.000 2.182 240 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 240 D C 2.347 178.548 176.300 -0.166 0.000 0.986 240 D CA 1.184 55.190 54.000 0.009 0.000 0.847 240 D CB -0.150 40.741 40.800 0.152 0.000 0.942 240 D HN 0.300 nan 8.370 nan 0.000 0.467 241 R N -0.698 119.785 120.500 -0.028 0.000 2.073 241 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 241 R C 2.216 178.478 176.300 -0.062 0.000 1.120 241 R CA 0.442 56.514 56.100 -0.046 0.000 0.967 241 R CB -0.361 29.953 30.300 0.023 0.000 0.862 241 R HN 0.137 nan 8.270 nan 0.000 0.436 242 F N 1.330 121.194 119.950 -0.143 0.000 2.134 242 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 242 F C 1.709 177.391 175.800 -0.197 0.000 1.097 242 F CA 1.438 59.353 58.000 -0.141 0.000 1.264 242 F CB -0.006 38.937 39.000 -0.096 0.000 1.001 242 F HN -0.091 nan 8.300 nan 0.000 0.479 243 L N -0.973 120.209 121.223 -0.069 0.000 2.376 243 L HA -0.138 4.202 4.340 -0.000 0.000 0.219 243 L C 2.356 178.874 176.870 -0.586 0.000 1.133 243 L CA 0.689 55.363 54.840 -0.277 0.000 0.816 243 L CB -0.751 41.136 42.059 -0.286 0.000 0.933 243 L HN 0.037 nan 8.230 nan 0.000 0.449 244 S N -0.449 114.863 115.700 -0.646 0.000 2.442 244 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 244 S C 1.928 176.400 174.600 -0.213 0.000 1.007 244 S CA 1.569 59.520 58.200 -0.414 0.000 0.965 244 S CB -0.018 63.031 63.200 -0.252 0.000 0.773 244 S HN 0.665 nan 8.310 nan 0.000 0.504 245 S N -1.371 114.176 115.700 -0.256 0.000 2.679 245 S HA 0.394 4.864 4.470 -0.000 0.000 0.258 245 S C 0.176 174.620 174.600 -0.259 0.000 1.068 245 S CA -0.489 57.580 58.200 -0.219 0.000 1.115 245 S CB 0.309 63.380 63.200 -0.215 0.000 1.078 245 S HN 0.113 nan 8.310 nan 0.000 0.603 246 M N 2.460 121.852 119.600 -0.348 0.000 2.243 246 M HA 0.500 4.980 4.480 -0.000 0.000 0.324 246 M C -0.754 175.462 176.300 -0.141 0.000 1.031 246 M CA -0.231 54.868 55.300 -0.333 0.000 0.949 246 M CB 1.427 33.598 32.600 -0.715 0.000 1.615 246 M HN -0.001 nan 8.290 nan 0.000 0.430 247 S N 2.322 117.978 115.700 -0.073 0.000 2.516 247 S HA 0.414 4.884 4.470 -0.000 0.000 0.282 247 S C -0.004 174.614 174.600 0.031 0.000 1.286 247 S CA -0.445 57.752 58.200 -0.006 0.000 1.066 247 S CB 0.276 63.474 63.200 -0.005 0.000 0.884 247 S HN 0.468 nan 8.310 nan 0.000 0.491 248 V N 4.908 124.863 119.914 0.068 0.000 2.604 248 V HA 0.421 4.541 4.120 -0.000 0.000 0.305 248 V C -0.395 175.740 176.094 0.068 0.000 1.043 248 V CA -0.919 61.437 62.300 0.092 0.000 0.888 248 V CB 1.802 33.710 31.823 0.141 0.000 0.995 248 V HN 0.575 nan 8.190 nan 0.000 0.429 249 L N 4.008 125.264 121.223 0.056 0.000 2.357 249 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 249 L C 1.625 178.524 176.870 0.048 0.000 1.080 249 L CA 0.266 55.133 54.840 0.045 0.000 0.803 249 L CB 0.834 42.915 42.059 0.037 0.000 1.174 249 L HN 0.557 nan 8.230 nan 0.000 0.443 250 R N 2.254 122.778 120.500 0.040 0.000 2.191 250 R HA -0.258 4.082 4.340 -0.000 0.000 0.248 250 R C 1.427 177.753 176.300 0.043 0.000 1.127 250 R CA 1.998 58.119 56.100 0.035 0.000 0.943 250 R CB -0.747 29.566 30.300 0.021 0.000 0.891 250 R HN 0.944 nan 8.270 nan 0.000 0.439 251 G N -0.259 108.570 108.800 0.049 0.000 2.848 251 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.208 251 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.208 251 G C 1.070 176.062 174.900 0.155 0.000 1.152 251 G CA 0.128 45.273 45.100 0.074 0.000 0.789 251 G HN 0.105 nan 8.290 nan 0.000 0.531 252 K N -0.310 120.150 120.400 0.100 0.000 2.373 252 K HA 0.229 4.548 4.320 -0.000 0.000 0.200 252 K C 1.895 178.497 176.600 0.003 0.000 1.054 252 K CA -0.399 55.914 56.287 0.043 0.000 1.065 252 K CB 0.183 32.686 32.500 0.005 0.000 0.886 252 K HN 0.277 nan 8.250 nan 0.000 0.546 253 L N 2.197 123.448 121.223 0.047 0.000 2.081 253 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 253 L C 2.172 179.062 176.870 0.034 0.000 1.080 253 L CA 1.986 56.850 54.840 0.041 0.000 0.754 253 L CB -0.359 41.733 42.059 0.056 0.000 0.893 253 L HN 0.231 nan 8.230 nan 0.000 0.433 254 Q N -1.487 118.356 119.800 0.071 0.000 2.311 254 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 254 Q C 2.113 178.176 176.000 0.104 0.000 0.954 254 Q CA 0.864 56.723 55.803 0.093 0.000 0.885 254 Q CB 0.016 28.764 28.738 0.016 0.000 0.963 254 Q HN 0.525 nan 8.270 nan 0.000 0.471 255 L N -0.077 121.052 121.223 -0.157 0.000 2.056 255 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 255 L C 2.066 178.782 176.870 -0.257 0.000 1.078 255 L CA 1.323 55.872 54.840 -0.485 0.000 0.749 255 L CB -0.528 40.962 42.059 -0.949 0.000 0.901 255 L HN 0.028 nan 8.230 nan 0.000 0.433 256 V N 0.076 119.850 119.914 -0.234 0.000 2.287 256 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 256 V C 2.589 178.579 176.094 -0.174 0.000 1.053 256 V CA 1.892 64.005 62.300 -0.312 0.000 1.027 256 V CB -1.701 29.931 31.823 -0.319 0.000 0.646 256 V HN 0.623 nan 8.190 nan 0.000 0.447 257 G N -0.737 108.052 108.800 -0.018 0.000 2.408 257 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 257 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 257 G C 1.684 176.671 174.900 0.145 0.000 1.150 257 G CA 1.400 46.559 45.100 0.098 0.000 0.776 257 G HN 0.476 nan 8.290 nan 0.000 0.542 258 T N 1.563 116.233 114.554 0.193 0.000 2.777 258 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 258 T C 2.814 177.516 174.700 0.002 0.000 1.040 258 T CA 1.360 63.598 62.100 0.230 0.000 1.141 258 T CB -0.279 68.778 68.868 0.315 0.000 0.868 258 T HN 0.353 nan 8.240 nan 0.000 0.444 259 A N 1.573 124.337 122.820 -0.093 0.000 1.873 259 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 259 A C 2.676 180.169 177.584 -0.153 0.000 1.186 259 A CA 1.757 53.684 52.037 -0.183 0.000 0.616 259 A CB -1.181 17.688 19.000 -0.220 0.000 0.823 259 A HN 0.488 nan 8.150 nan 0.000 0.442 260 A N -1.043 121.723 122.820 -0.090 0.000 1.917 260 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 260 A C 2.189 179.789 177.584 0.027 0.000 1.182 260 A CA 2.425 54.482 52.037 0.034 0.000 0.633 260 A CB -0.489 18.532 19.000 0.034 0.000 0.819 260 A HN 0.528 nan 8.150 nan 0.000 0.448 261 M N -1.168 118.421 119.600 -0.018 0.000 2.132 261 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 261 M C 1.861 178.094 176.300 -0.112 0.000 1.065 261 M CA 1.346 56.654 55.300 0.012 0.000 1.122 261 M CB -0.526 32.168 32.600 0.157 0.000 1.365 261 M HN 0.372 nan 8.290 nan 0.000 0.411 262 L N -0.041 120.890 121.223 -0.487 0.000 1.989 262 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 262 L C 2.056 178.747 176.870 -0.298 0.000 1.071 262 L CA 1.991 56.331 54.840 -0.833 0.000 0.749 262 L CB -0.962 40.530 42.059 -0.945 0.000 0.890 262 L HN 0.397 nan 8.230 nan 0.000 0.431 263 L N -0.741 120.394 121.223 -0.147 0.000 2.042 263 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 263 L C 2.678 179.649 176.870 0.168 0.000 1.076 263 L CA 1.264 56.105 54.840 0.002 0.000 0.749 263 L CB -1.037 41.016 42.059 -0.010 0.000 0.893 263 L HN 0.411 nan 8.230 nan 0.000 0.432 264 A N -0.492 122.445 122.820 0.194 0.000 1.908 264 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 264 A C 2.516 180.196 177.584 0.160 0.000 1.181 264 A CA 2.205 54.339 52.037 0.163 0.000 0.627 264 A CB -0.633 18.342 19.000 -0.042 0.000 0.818 264 A HN 0.392 nan 8.150 nan 0.000 0.445 265 S N -0.304 115.455 115.700 0.098 0.000 2.368 265 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 265 S C 1.945 176.594 174.600 0.082 0.000 1.030 265 S CA 1.658 59.916 58.200 0.097 0.000 0.999 265 S CB -0.236 63.040 63.200 0.126 0.000 0.844 265 S HN 0.632 nan 8.310 nan 0.000 0.459 266 K N 0.166 120.605 120.400 0.064 0.000 2.097 266 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 266 K C 1.833 178.500 176.600 0.112 0.000 1.049 266 K CA 1.276 57.597 56.287 0.057 0.000 0.933 266 K CB -0.249 32.271 32.500 0.032 0.000 0.717 266 K HN 0.343 nan 8.250 nan 0.000 0.442 267 F N 1.480 121.455 119.950 0.043 0.000 2.163 267 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 267 F C 2.223 178.055 175.800 0.052 0.000 1.094 267 F CA 1.515 59.552 58.000 0.061 0.000 1.290 267 F CB 0.245 39.313 39.000 0.113 0.000 1.017 267 F HN -0.066 nan 8.300 nan 0.000 0.483 268 E N -0.076 120.241 120.200 0.194 0.000 2.290 268 E HA 0.052 4.402 4.350 -0.000 0.000 0.199 268 E C 0.406 177.035 176.600 0.049 0.000 0.912 268 E CA 0.100 56.569 56.400 0.114 0.000 0.924 268 E CB -0.090 29.748 29.700 0.230 0.000 0.901 268 E HN 0.149 nan 8.360 nan 0.000 0.487 269 E N 0.657 120.897 120.200 0.065 0.000 2.383 269 E HA 0.033 4.383 4.350 -0.000 0.000 0.264 269 E C 1.310 177.937 176.600 0.045 0.000 1.050 269 E CA 0.041 56.475 56.400 0.057 0.000 0.896 269 E CB 0.917 30.652 29.700 0.058 0.000 0.982 269 E HN 0.239 nan 8.360 nan 0.000 0.424 270 I N 0.932 121.543 120.570 0.068 0.000 2.202 270 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 270 I C 0.743 176.953 176.117 0.155 0.000 1.091 270 I CA 1.165 62.515 61.300 0.085 0.000 1.368 270 I CB 0.113 38.166 38.000 0.088 0.000 1.058 270 I HN 0.398 nan 8.210 nan 0.000 0.410 271 Y N 3.525 123.845 120.300 0.033 0.000 2.426 271 Y HA 0.419 4.969 4.550 -0.000 0.000 0.325 271 Y C -2.522 173.415 175.900 0.062 0.000 0.989 271 Y CA -3.362 54.763 58.100 0.041 0.000 1.284 271 Y CB 0.570 39.052 38.460 0.037 0.000 1.104 271 Y HN -0.117 nan 8.280 nan 0.000 0.481 272 P HA 0.234 nan 4.420 nan 0.000 0.271 272 P C -2.762 174.255 177.300 -0.471 0.000 1.218 272 P CA -1.237 61.706 63.100 -0.262 0.000 0.780 272 P CB 0.576 32.202 31.700 -0.124 0.000 0.901 273 P HA 0.116 nan 4.420 nan 0.000 0.269 273 P C -0.086 177.197 177.300 -0.028 0.000 1.215 273 P CA 0.167 63.157 63.100 -0.184 0.000 0.780 273 P CB 0.403 31.837 31.700 -0.444 0.000 0.898 274 E N 0.012 120.197 120.200 -0.025 0.000 2.374 274 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 274 E C 1.131 177.850 176.600 0.198 0.000 1.101 274 E CA -0.678 55.760 56.400 0.062 0.000 0.907 274 E CB 0.395 30.135 29.700 0.067 0.000 1.014 274 E HN 0.077 nan 8.360 nan 0.000 0.427 275 V N 1.772 121.786 119.914 0.168 0.000 2.392 275 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 275 V C 2.068 178.294 176.094 0.221 0.000 1.059 275 V CA 2.321 64.743 62.300 0.205 0.000 1.051 275 V CB -0.895 30.978 31.823 0.084 0.000 0.658 275 V HN 0.846 nan 8.190 nan 0.000 0.455 276 A N -0.219 122.689 122.820 0.147 0.000 1.940 276 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 276 A C 2.206 179.882 177.584 0.153 0.000 1.176 276 A CA 1.771 53.889 52.037 0.135 0.000 0.631 276 A CB -0.382 18.675 19.000 0.095 0.000 0.814 276 A HN 0.547 nan 8.150 nan 0.000 0.446 277 E N -0.585 119.668 120.200 0.088 0.000 2.072 277 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 277 E C 1.650 178.222 176.600 -0.047 0.000 0.985 277 E CA 0.995 57.391 56.400 -0.006 0.000 0.801 277 E CB -0.521 28.992 29.700 -0.312 0.000 0.750 277 E HN 0.735 nan 8.360 nan 0.000 0.452 278 F N 0.519 120.458 119.950 -0.017 0.000 2.293 278 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 278 F C 2.366 178.248 175.800 0.137 0.000 1.086 278 F CA 0.507 58.519 58.000 0.021 0.000 1.375 278 F CB -0.255 38.733 39.000 -0.020 0.000 1.045 278 F HN -0.142 nan 8.300 nan 0.000 0.516 279 V N -1.171 118.924 119.914 0.302 0.000 2.453 279 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 279 V C 1.990 178.226 176.094 0.237 0.000 1.048 279 V CA 1.568 64.020 62.300 0.253 0.000 1.049 279 V CB -0.931 31.015 31.823 0.205 0.000 0.672 279 V HN 0.373 nan 8.190 nan 0.000 0.457 280 Y N 1.936 122.313 120.300 0.128 0.000 2.200 280 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 280 Y C 2.206 178.193 175.900 0.146 0.000 1.137 280 Y CA 2.019 60.188 58.100 0.116 0.000 1.163 280 Y CB -0.204 38.322 38.460 0.110 0.000 0.988 280 Y HN 0.387 nan 8.280 nan 0.000 0.518 281 I N -1.113 119.576 120.570 0.197 0.000 3.334 281 I HA -0.031 4.139 4.170 -0.000 0.000 0.282 281 I C 1.493 177.776 176.117 0.277 0.000 1.313 281 I CA 1.515 62.935 61.300 0.200 0.000 1.396 281 I CB -0.671 37.494 38.000 0.275 0.000 1.054 281 I HN 0.310 nan 8.210 nan 0.000 0.495 282 T N -3.883 110.774 114.554 0.171 0.000 3.069 282 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 282 T C 0.726 175.359 174.700 -0.112 0.000 1.053 282 T CA 0.113 62.256 62.100 0.072 0.000 0.964 282 T CB -0.264 68.683 68.868 0.131 0.000 1.005 282 T HN 0.480 nan 8.240 nan 0.000 0.532 283 D N 1.784 122.099 120.400 -0.142 0.000 3.017 283 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 283 D C -0.665 175.553 176.300 -0.136 0.000 1.141 283 D CA 0.916 54.810 54.000 -0.177 0.000 0.848 283 D CB -1.371 39.328 40.800 -0.169 0.000 1.102 283 D HN 0.494 nan 8.370 nan 0.000 0.427 284 D N -1.715 118.634 120.400 -0.085 0.000 2.811 284 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 284 D C 1.084 177.314 176.300 -0.116 0.000 1.157 284 D CA 1.554 55.527 54.000 -0.044 0.000 0.716 284 D CB -1.492 39.301 40.800 -0.012 0.000 1.077 284 D HN 0.379 nan 8.370 nan 0.000 0.428 285 T N -1.638 112.763 114.554 -0.254 0.000 2.951 285 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 285 T C 0.535 174.931 174.700 -0.506 0.000 1.073 285 T CA 1.007 62.827 62.100 -0.466 0.000 1.134 285 T CB 0.125 68.532 68.868 -0.768 0.000 0.884 285 T HN 0.257 nan 8.240 nan 0.000 0.479 286 Y N 0.738 121.040 120.300 0.003 0.000 2.602 286 Y HA 0.507 5.057 4.550 -0.000 0.000 0.342 286 Y C 0.570 176.488 175.900 0.030 0.000 1.029 286 Y CA -2.259 55.849 58.100 0.014 0.000 1.080 286 Y CB 0.758 39.229 38.460 0.019 0.000 1.284 286 Y HN -0.128 nan 8.280 nan 0.000 0.485 287 T N -2.453 112.223 114.554 0.204 0.000 2.934 287 T HA 0.256 4.606 4.350 -0.000 0.000 0.283 287 T C 1.095 175.866 174.700 0.118 0.000 1.005 287 T CA -0.875 61.301 62.100 0.128 0.000 1.041 287 T CB 1.541 70.462 68.868 0.088 0.000 1.042 287 T HN 0.777 nan 8.240 nan 0.000 0.505 288 K N 0.835 121.295 120.400 0.100 0.000 2.089 288 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 288 K C 2.124 178.759 176.600 0.057 0.000 1.048 288 K CA 1.781 58.119 56.287 0.085 0.000 0.926 288 K CB -0.203 32.343 32.500 0.077 0.000 0.714 288 K HN 0.727 nan 8.250 nan 0.000 0.448 289 K N 0.469 120.899 120.400 0.050 0.000 2.057 289 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 289 K C 2.161 178.771 176.600 0.015 0.000 1.050 289 K CA 1.563 57.868 56.287 0.030 0.000 0.935 289 K CB 0.044 32.562 32.500 0.029 0.000 0.715 289 K HN 0.285 nan 8.250 nan 0.000 0.439 290 Q N -0.034 119.781 119.800 0.024 0.000 2.079 290 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 290 Q C 2.094 178.062 176.000 -0.053 0.000 0.974 290 Q CA 1.489 57.284 55.803 -0.014 0.000 0.840 290 Q CB 0.101 28.843 28.738 0.007 0.000 0.898 290 Q HN 0.139 nan 8.270 nan 0.000 0.430 291 V N 0.922 120.824 119.914 -0.021 0.000 2.343 291 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 291 V C 2.134 178.193 176.094 -0.059 0.000 1.051 291 V CA 1.229 63.502 62.300 -0.045 0.000 1.036 291 V CB -0.430 31.405 31.823 0.019 0.000 0.654 291 V HN 0.348 nan 8.190 nan 0.000 0.451 292 L N -0.191 121.016 121.223 -0.026 0.000 2.093 292 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 292 L C 2.661 179.525 176.870 -0.009 0.000 1.085 292 L CA 1.746 56.574 54.840 -0.020 0.000 0.755 292 L CB -1.382 40.679 42.059 0.004 0.000 0.904 292 L HN 0.325 nan 8.230 nan 0.000 0.435 293 R N -1.008 119.481 120.500 -0.020 0.000 2.092 293 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 293 R C 2.032 178.312 176.300 -0.032 0.000 1.119 293 R CA 1.010 57.093 56.100 -0.029 0.000 0.970 293 R CB -0.759 29.509 30.300 -0.053 0.000 0.864 293 R HN 0.285 nan 8.270 nan 0.000 0.440 294 M N 1.341 120.899 119.600 -0.071 0.000 2.254 294 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 294 M C 2.012 178.243 176.300 -0.114 0.000 1.066 294 M CA 1.552 56.786 55.300 -0.110 0.000 1.123 294 M CB -0.150 32.339 32.600 -0.186 0.000 1.388 294 M HN 0.153 nan 8.290 nan 0.000 0.425 295 E N -1.220 118.920 120.200 -0.100 0.000 2.058 295 E HA -0.320 4.030 4.350 -0.000 0.000 0.194 295 E C 2.018 178.569 176.600 -0.082 0.000 0.997 295 E CA 1.839 58.168 56.400 -0.118 0.000 0.801 295 E CB -0.413 29.220 29.700 -0.111 0.000 0.746 295 E HN 0.808 nan 8.360 nan 0.000 0.450 296 H N -0.580 118.419 119.070 -0.119 0.000 2.352 296 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 296 H C 2.152 177.415 175.328 -0.108 0.000 1.097 296 H CA 1.536 57.522 56.048 -0.104 0.000 1.311 296 H CB 0.053 29.787 29.762 -0.047 0.000 1.377 296 H HN 0.264 nan 8.280 nan 0.000 0.504 297 L N 0.065 121.382 121.223 0.156 0.000 2.131 297 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 297 L C 2.167 179.141 176.870 0.174 0.000 1.087 297 L CA 0.931 55.867 54.840 0.159 0.000 0.767 297 L CB -0.458 41.679 42.059 0.129 0.000 0.917 297 L HN 0.215 nan 8.230 nan 0.000 0.441 298 V N -0.189 119.757 119.914 0.054 0.000 2.261 298 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 298 V C 2.601 178.626 176.094 -0.114 0.000 1.047 298 V CA 2.137 64.444 62.300 0.013 0.000 1.015 298 V CB -0.622 31.061 31.823 -0.232 0.000 0.642 298 V HN 0.418 nan 8.190 nan 0.000 0.446 299 L N -0.134 120.909 121.223 -0.300 0.000 2.043 299 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 299 L C 2.618 179.166 176.870 -0.537 0.000 1.075 299 L CA 2.279 56.741 54.840 -0.630 0.000 0.752 299 L CB -0.605 40.867 42.059 -0.977 0.000 0.891 299 L HN 0.356 nan 8.230 nan 0.000 0.432 300 K N -0.061 120.184 120.400 -0.258 0.000 2.057 300 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 300 K C 1.927 178.499 176.600 -0.047 0.000 1.049 300 K CA 1.419 57.661 56.287 -0.074 0.000 0.931 300 K CB 0.004 32.550 32.500 0.077 0.000 0.714 300 K HN 0.074 nan 8.250 nan 0.000 0.440 301 V N 1.415 121.313 119.914 -0.027 0.000 2.626 301 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 301 V C 1.936 177.989 176.094 -0.067 0.000 1.067 301 V CA 1.324 63.589 62.300 -0.060 0.000 1.081 301 V CB -0.227 31.530 31.823 -0.111 0.000 0.686 301 V HN 0.332 nan 8.190 nan 0.000 0.468 302 L N 0.420 121.592 121.223 -0.084 0.000 2.592 302 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 302 L C 1.333 178.153 176.870 -0.085 0.000 1.127 302 L CA 0.782 55.558 54.840 -0.107 0.000 0.884 302 L CB -0.552 41.391 42.059 -0.192 0.000 1.065 302 L HN 0.642 nan 8.230 nan 0.000 0.457 303 T N -3.786 110.737 114.554 -0.050 0.000 3.996 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.348 303 T C 0.422 175.244 174.700 0.203 0.000 0.757 303 T CA 0.705 62.855 62.100 0.083 0.000 1.898 303 T CB -2.807 66.098 68.868 0.062 0.000 1.861 303 T HN 0.339 nan 8.240 nan 0.000 0.821 304 F N -1.273 118.618 119.950 -0.100 0.000 3.006 304 F HA -0.156 4.370 4.527 -0.000 0.000 0.289 304 F C 0.545 176.275 175.800 -0.116 0.000 0.772 304 F CA 1.173 59.108 58.000 -0.109 0.000 1.162 304 F CB -1.548 37.409 39.000 -0.073 0.000 1.382 304 F HN 0.483 nan 8.300 nan 0.000 0.406 305 D N 1.826 122.216 120.400 -0.017 0.000 2.483 305 D HA 0.327 4.967 4.640 -0.000 0.000 0.220 305 D C 1.177 177.374 176.300 -0.173 0.000 1.173 305 D CA 0.024 53.996 54.000 -0.047 0.000 0.964 305 D CB 0.291 41.073 40.800 -0.029 0.000 1.046 305 D HN 0.324 nan 8.370 nan 0.000 0.517 306 L N 0.317 121.407 121.223 -0.221 0.000 2.590 306 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 306 L C 1.365 177.895 176.870 -0.566 0.000 1.099 306 L CA 0.029 54.588 54.840 -0.469 0.000 0.872 306 L CB 0.323 42.078 42.059 -0.507 0.000 1.088 306 L HN 0.164 nan 8.230 nan 0.000 0.479 307 A N 1.387 123.999 122.820 -0.347 0.000 3.118 307 A HA 0.572 4.891 4.320 -0.000 0.000 0.256 307 A C 0.725 178.262 177.584 -0.079 0.000 1.667 307 A CA -0.175 51.731 52.037 -0.218 0.000 1.338 307 A CB -0.702 18.413 19.000 0.192 0.000 1.127 307 A HN 0.207 nan 8.150 nan 0.000 0.634 308 A N 1.658 124.424 122.820 -0.091 0.000 2.354 308 A HA 0.640 4.960 4.320 -0.000 0.000 0.269 308 A C -2.557 175.014 177.584 -0.021 0.000 1.109 308 A CA -1.535 50.490 52.037 -0.020 0.000 0.800 308 A CB -0.053 18.974 19.000 0.045 0.000 1.045 308 A HN 0.406 nan 8.150 nan 0.000 0.489 309 P HA 0.222 nan 4.420 nan 0.000 0.267 309 P C 0.008 177.336 177.300 0.047 0.000 1.205 309 P CA 0.357 63.447 63.100 -0.018 0.000 0.765 309 P CB 0.810 32.534 31.700 0.040 0.000 0.828 310 T N -1.388 113.173 114.554 0.013 0.000 2.926 310 T HA 0.289 4.639 4.350 -0.000 0.000 0.289 310 T C 1.096 175.837 174.700 0.068 0.000 1.054 310 T CA -0.761 61.365 62.100 0.044 0.000 1.015 310 T CB 0.611 69.462 68.868 -0.028 0.000 1.167 310 T HN -0.048 nan 8.240 nan 0.000 0.526 311 V N 1.602 121.552 119.914 0.060 0.000 2.324 311 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 311 V C 2.728 178.735 176.094 -0.146 0.000 1.060 311 V CA 2.324 64.636 62.300 0.020 0.000 1.042 311 V CB -1.293 30.563 31.823 0.055 0.000 0.650 311 V HN 0.861 nan 8.190 nan 0.000 0.450 312 N N -0.047 118.427 118.700 -0.377 0.000 2.094 312 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 312 N C 1.940 177.284 175.510 -0.277 0.000 1.023 312 N CA 1.624 54.465 53.050 -0.348 0.000 0.857 312 N CB -0.284 37.968 38.487 -0.393 0.000 1.013 312 N HN 0.590 nan 8.380 nan 0.000 0.426 313 Q N -1.283 118.362 119.800 -0.258 0.000 2.084 313 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 313 Q C 1.520 177.243 176.000 -0.461 0.000 0.978 313 Q CA 1.125 56.733 55.803 -0.326 0.000 0.844 313 Q CB -0.156 28.366 28.738 -0.360 0.000 0.898 313 Q HN 0.390 nan 8.270 nan 0.000 0.426 314 F N 0.320 120.061 119.950 -0.349 0.000 2.259 314 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 314 F C 1.964 177.161 175.800 -1.004 0.000 1.088 314 F CA 0.762 58.399 58.000 -0.605 0.000 1.358 314 F CB -0.166 38.530 39.000 -0.507 0.000 1.040 314 F HN 0.015 nan 8.300 nan 0.000 0.505 315 L N -0.762 120.131 121.223 -0.550 0.000 2.017 315 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 315 L C 2.400 178.649 176.870 -1.036 0.000 1.073 315 L CA 1.688 56.088 54.840 -0.735 0.000 0.745 315 L CB -1.091 40.619 42.059 -0.581 0.000 0.894 315 L HN 0.108 nan 8.230 nan 0.000 0.432 316 T N -0.958 113.197 114.554 -0.663 0.000 2.699 316 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 316 T C 1.898 176.500 174.700 -0.165 0.000 1.036 316 T CA 1.251 63.136 62.100 -0.358 0.000 1.147 316 T CB -0.138 68.631 68.868 -0.164 0.000 0.862 316 T HN 0.329 nan 8.240 nan 0.000 0.446 317 Q N -0.131 119.549 119.800 -0.199 0.000 2.079 317 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 317 Q C 2.151 178.246 176.000 0.157 0.000 0.974 317 Q CA 1.292 57.109 55.803 0.022 0.000 0.840 317 Q CB -0.426 28.259 28.738 -0.088 0.000 0.898 317 Q HN 0.607 nan 8.270 nan 0.000 0.430 318 Y N -0.529 119.673 120.300 -0.163 0.000 2.314 318 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 318 Y C 2.112 177.911 175.900 -0.169 0.000 1.129 318 Y CA -0.161 57.737 58.100 -0.337 0.000 1.201 318 Y CB -0.730 37.384 38.460 -0.577 0.000 0.999 318 Y HN 0.026 nan 8.280 nan 0.000 0.541 319 F N -0.008 119.944 119.950 0.004 0.000 2.202 319 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 319 F C 2.088 177.969 175.800 0.136 0.000 1.082 319 F CA 0.580 58.632 58.000 0.086 0.000 1.313 319 F CB -1.383 37.694 39.000 0.130 0.000 1.024 319 F HN 0.051 nan 8.300 nan 0.000 0.495 320 L N -0.939 120.493 121.223 0.347 0.000 2.450 320 L HA -0.193 4.147 4.340 -0.000 0.000 0.224 320 L C 1.297 178.218 176.870 0.084 0.000 1.149 320 L CA 1.034 55.980 54.840 0.177 0.000 0.816 320 L CB -0.767 41.337 42.059 0.076 0.000 0.932 320 L HN 0.282 nan 8.230 nan 0.000 0.449 321 H N -0.420 118.696 119.070 0.077 0.000 2.524 321 H HA 0.230 4.786 4.556 -0.000 0.000 0.299 321 H C 0.226 175.632 175.328 0.130 0.000 1.074 321 H CA -0.252 55.824 56.048 0.047 0.000 1.115 321 H CB 0.453 30.194 29.762 -0.036 0.000 1.522 321 H HN 0.434 nan 8.280 nan 0.000 0.543 322 Q N 1.349 121.299 119.800 0.249 0.000 2.293 322 Q HA 0.164 4.504 4.340 -0.000 0.000 0.251 322 Q C -0.272 175.798 176.000 0.116 0.000 0.930 322 Q CA 0.037 55.978 55.803 0.231 0.000 0.893 322 Q CB 1.236 30.093 28.738 0.199 0.000 1.215 322 Q HN 0.453 nan 8.270 nan 0.000 0.425 323 Q N 2.671 122.530 119.800 0.098 0.000 2.932 323 Q HA 0.303 4.643 4.340 -0.000 0.000 0.248 323 Q C -2.102 173.917 176.000 0.032 0.000 0.982 323 Q CA -1.219 54.615 55.803 0.052 0.000 0.730 323 Q CB 1.011 29.778 28.738 0.049 0.000 1.249 323 Q HN 0.474 nan 8.270 nan 0.000 0.476 324 P HA 0.388 nan 4.420 nan 0.000 0.302 324 P C -0.555 176.763 177.300 0.030 0.000 1.307 324 P CA -0.640 62.472 63.100 0.021 0.000 0.754 324 P CB 0.539 32.242 31.700 0.005 0.000 1.298 325 A N 0.846 123.679 122.820 0.022 0.000 2.498 325 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 325 A C 0.418 177.994 177.584 -0.012 0.000 1.068 325 A CA -0.033 52.011 52.037 0.011 0.000 0.766 325 A CB -0.729 18.274 19.000 0.005 0.000 1.003 325 A HN 0.628 nan 8.150 nan 0.000 0.497 326 N N 1.818 120.500 118.700 -0.029 0.000 2.504 326 N HA 0.139 4.879 4.740 -0.000 0.000 0.280 326 N C 0.395 175.877 175.510 -0.047 0.000 1.052 326 N CA -0.526 52.499 53.050 -0.042 0.000 0.887 326 N CB 1.305 39.771 38.487 -0.035 0.000 1.323 326 N HN 0.468 nan 8.380 nan 0.000 0.509 327 C N 2.878 122.155 119.300 -0.039 0.000 2.422 327 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 327 C C 2.453 177.549 174.990 0.177 0.000 1.305 327 C CA 0.597 59.655 59.018 0.066 0.000 1.757 327 C CB -0.497 27.323 27.740 0.134 0.000 1.962 327 C HN 0.728 nan 8.230 nan 0.000 0.499 328 K N 0.560 120.980 120.400 0.033 0.000 2.026 328 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 328 K C 1.933 178.608 176.600 0.125 0.000 1.048 328 K CA 1.319 57.682 56.287 0.127 0.000 0.929 328 K CB -0.215 32.281 32.500 -0.007 0.000 0.713 328 K HN 0.313 nan 8.250 nan 0.000 0.439 329 V N 1.681 121.621 119.914 0.044 0.000 2.332 329 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 329 V C 1.969 178.105 176.094 0.069 0.000 1.055 329 V CA 1.859 64.179 62.300 0.033 0.000 1.038 329 V CB -0.425 31.384 31.823 -0.023 0.000 0.651 329 V HN 0.376 nan 8.190 nan 0.000 0.450 330 E N -0.088 120.085 120.200 -0.045 0.000 2.077 330 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 330 E C 2.456 179.197 176.600 0.235 0.000 0.989 330 E CA 1.579 57.883 56.400 -0.160 0.000 0.800 330 E CB -0.225 29.207 29.700 -0.448 0.000 0.746 330 E HN 0.502 nan 8.360 nan 0.000 0.452 331 S N 0.897 116.756 115.700 0.267 0.000 2.368 331 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 331 S C 1.893 176.712 174.600 0.365 0.000 1.030 331 S CA 0.700 59.135 58.200 0.390 0.000 0.999 331 S CB -0.158 63.260 63.200 0.364 0.000 0.844 331 S HN 0.137 nan 8.310 nan 0.000 0.459 332 L N 1.684 123.058 121.223 0.252 0.000 2.093 332 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 332 L C 2.268 179.244 176.870 0.177 0.000 1.085 332 L CA 1.722 56.668 54.840 0.177 0.000 0.755 332 L CB -0.947 41.182 42.059 0.118 0.000 0.904 332 L HN 0.231 nan 8.230 nan 0.000 0.435 333 A N -0.820 122.149 122.820 0.248 0.000 1.898 333 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 333 A C 2.217 179.939 177.584 0.229 0.000 1.181 333 A CA 1.881 54.091 52.037 0.288 0.000 0.620 333 A CB -0.508 18.827 19.000 0.557 0.000 0.819 333 A HN 0.446 nan 8.150 nan 0.000 0.442 334 M N -1.567 118.218 119.600 0.310 0.000 2.108 334 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 334 M C 2.149 178.441 176.300 -0.013 0.000 1.066 334 M CA 1.507 56.951 55.300 0.240 0.000 1.107 334 M CB -1.277 31.574 32.600 0.419 0.000 1.356 334 M HN 0.582 nan 8.290 nan 0.000 0.406 335 F N 1.344 121.061 119.950 -0.389 0.000 2.102 335 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 335 F C 2.044 177.529 175.800 -0.525 0.000 1.105 335 F CA 1.507 58.952 58.000 -0.926 0.000 1.239 335 F CB -0.483 38.017 39.000 -0.833 0.000 0.991 335 F HN 0.006 nan 8.300 nan 0.000 0.474 336 L N -0.153 120.806 121.223 -0.440 0.000 2.056 336 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 336 L C 2.794 179.424 176.870 -0.400 0.000 1.078 336 L CA 1.296 55.836 54.840 -0.501 0.000 0.749 336 L CB -1.729 40.165 42.059 -0.275 0.000 0.901 336 L HN 0.347 nan 8.230 nan 0.000 0.433 337 G N -0.438 108.231 108.800 -0.217 0.000 2.432 337 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 337 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 337 G C 1.496 176.310 174.900 -0.142 0.000 1.135 337 G CA 0.703 45.729 45.100 -0.123 0.000 0.767 337 G HN 0.396 nan 8.290 nan 0.000 0.550 338 E N -0.235 119.836 120.200 -0.215 0.000 2.107 338 E HA 0.062 4.411 4.350 -0.000 0.000 0.191 338 E C 2.499 178.879 176.600 -0.367 0.000 0.982 338 E CA 0.193 56.447 56.400 -0.243 0.000 0.809 338 E CB -0.160 29.416 29.700 -0.206 0.000 0.756 338 E HN 0.398 nan 8.360 nan 0.000 0.459 339 L N 0.742 121.653 121.223 -0.520 0.000 2.083 339 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 339 L C 2.626 179.263 176.870 -0.388 0.000 1.083 339 L CA 1.398 55.942 54.840 -0.493 0.000 0.752 339 L CB -0.509 41.173 42.059 -0.628 0.000 0.899 339 L HN 0.273 nan 8.230 nan 0.000 0.433 340 S N -0.108 115.302 115.700 -0.483 0.000 2.442 340 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 340 S C 1.880 176.317 174.600 -0.271 0.000 1.007 340 S CA 0.672 58.467 58.200 -0.676 0.000 0.965 340 S CB -0.528 62.119 63.200 -0.922 0.000 0.773 340 S HN 0.406 nan 8.310 nan 0.000 0.504 341 L N 0.669 121.758 121.223 -0.224 0.000 2.131 341 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 341 L C 2.435 179.272 176.870 -0.054 0.000 1.092 341 L CA 0.883 55.639 54.840 -0.140 0.000 0.759 341 L CB -0.661 41.251 42.059 -0.246 0.000 0.903 341 L HN 0.330 nan 8.230 nan 0.000 0.435 342 I N -0.543 119.983 120.570 -0.073 0.000 2.394 342 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 342 I C 0.213 176.373 176.117 0.072 0.000 1.136 342 I CA 1.196 62.481 61.300 -0.025 0.000 1.425 342 I CB -0.638 37.287 38.000 -0.124 0.000 1.079 342 I HN 0.219 nan 8.210 nan 0.000 0.425 343 D N 1.036 121.519 120.400 0.139 0.000 2.461 343 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 343 D C 1.094 177.489 176.300 0.158 0.000 1.094 343 D CA -0.052 54.053 54.000 0.175 0.000 0.868 343 D CB 1.978 42.916 40.800 0.230 0.000 1.062 343 D HN -0.034 nan 8.370 nan 0.000 0.530 344 A N 2.402 125.269 122.820 0.079 0.000 1.940 344 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 344 A C 0.982 178.553 177.584 -0.021 0.000 1.176 344 A CA 1.173 53.231 52.037 0.035 0.000 0.631 344 A CB -0.089 18.889 19.000 -0.037 0.000 0.814 344 A HN 0.435 nan 8.150 nan 0.000 0.446 345 D N -1.194 119.173 120.400 -0.055 0.000 2.274 345 D HA 0.389 5.029 4.640 -0.000 0.000 0.239 345 D C -1.912 174.291 176.300 -0.161 0.000 1.104 345 D CA -2.048 51.883 54.000 -0.115 0.000 0.840 345 D CB 1.463 42.201 40.800 -0.104 0.000 1.100 345 D HN 0.064 nan 8.370 nan 0.000 0.477 346 P HA 0.050 nan 4.420 nan 0.000 0.267 346 P C 0.279 177.400 177.300 -0.298 0.000 1.289 346 P CA 0.070 62.961 63.100 -0.347 0.000 0.866 346 P CB 0.146 31.636 31.700 -0.350 0.000 1.309 347 Y N -0.519 119.832 120.300 0.085 0.000 2.519 347 Y HA 0.043 4.593 4.550 -0.000 0.000 0.287 347 Y C 2.126 178.082 175.900 0.094 0.000 1.128 347 Y CA 0.220 58.419 58.100 0.166 0.000 1.282 347 Y CB -0.935 37.589 38.460 0.107 0.000 1.027 347 Y HN -0.148 nan 8.280 nan 0.000 0.551 348 L N 0.815 122.104 121.223 0.111 0.000 2.187 348 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 348 L C 2.118 178.987 176.870 -0.003 0.000 1.100 348 L CA 1.774 56.652 54.840 0.064 0.000 0.765 348 L CB -0.562 41.505 42.059 0.015 0.000 0.904 348 L HN 0.270 nan 8.230 nan 0.000 0.437 349 K N -2.731 117.585 120.400 -0.140 0.000 2.444 349 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 349 K C -0.529 175.883 176.600 -0.312 0.000 1.024 349 K CA 0.159 56.287 56.287 -0.266 0.000 1.077 349 K CB -0.060 32.193 32.500 -0.412 0.000 0.833 349 K HN 0.034 nan 8.250 nan 0.000 0.517 350 Y N 1.155 121.466 120.300 0.019 0.000 2.409 350 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 350 Y C 0.117 176.018 175.900 0.002 0.000 1.033 350 Y CA -1.495 56.607 58.100 0.004 0.000 1.094 350 Y CB 1.272 39.755 38.460 0.039 0.000 1.210 350 Y HN -0.156 nan 8.280 nan 0.000 0.456 351 L N 5.071 126.375 121.223 0.136 0.000 2.439 351 L HA 0.153 4.493 4.340 -0.000 0.000 0.269 351 L C -1.427 175.454 176.870 0.018 0.000 1.179 351 L CA -1.531 53.341 54.840 0.053 0.000 0.828 351 L CB 0.650 42.715 42.059 0.010 0.000 1.106 351 L HN 0.472 nan 8.230 nan 0.000 0.467 352 P HA -0.217 nan 4.420 nan 0.000 0.216 352 P C 1.657 178.869 177.300 -0.146 0.000 1.153 352 P CA 1.581 64.692 63.100 0.019 0.000 0.858 352 P CB 0.111 31.901 31.700 0.150 0.000 0.789 353 S N -1.397 113.992 115.700 -0.517 0.000 2.400 353 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 353 S C 1.897 176.468 174.600 -0.049 0.000 1.025 353 S CA 1.614 59.372 58.200 -0.736 0.000 0.993 353 S CB -1.602 61.058 63.200 -0.900 0.000 0.808 353 S HN -0.020 nan 8.310 nan 0.000 0.478 354 V N 1.873 121.710 119.914 -0.128 0.000 2.379 354 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 354 V C 2.500 178.478 176.094 -0.193 0.000 1.035 354 V CA 1.395 63.536 62.300 -0.264 0.000 1.035 354 V CB -0.674 30.970 31.823 -0.299 0.000 0.673 354 V HN 0.473 nan 8.190 nan 0.000 0.457 355 I N 0.956 121.456 120.570 -0.117 0.000 2.163 355 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 355 I C 2.746 178.845 176.117 -0.031 0.000 1.085 355 I CA 1.719 62.954 61.300 -0.108 0.000 1.347 355 I CB -0.701 37.265 38.000 -0.058 0.000 1.044 355 I HN 0.316 nan 8.210 nan 0.000 0.408 356 A N 1.111 123.963 122.820 0.054 0.000 1.908 356 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 356 A C 2.448 180.266 177.584 0.389 0.000 1.181 356 A CA 2.087 54.242 52.037 0.197 0.000 0.627 356 A CB -1.443 17.651 19.000 0.157 0.000 0.818 356 A HN 0.486 nan 8.150 nan 0.000 0.445 357 G N -0.706 108.270 108.800 0.292 0.000 2.418 357 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 357 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 357 G C 1.747 176.534 174.900 -0.189 0.000 1.158 357 G CA 1.462 46.546 45.100 -0.027 0.000 0.771 357 G HN 0.813 nan 8.290 nan 0.000 0.545 358 A N 1.141 123.854 122.820 -0.178 0.000 1.898 358 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 358 A C 2.810 180.415 177.584 0.035 0.000 1.181 358 A CA 2.175 54.126 52.037 -0.143 0.000 0.620 358 A CB -0.778 18.104 19.000 -0.196 0.000 0.819 358 A HN 0.767 nan 8.150 nan 0.000 0.442 359 A N -1.318 121.549 122.820 0.078 0.000 1.933 359 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 359 A C 2.019 179.761 177.584 0.262 0.000 1.175 359 A CA 1.601 53.708 52.037 0.116 0.000 0.628 359 A CB -0.664 18.389 19.000 0.089 0.000 0.814 359 A HN 0.605 nan 8.150 nan 0.000 0.444 360 F N 0.179 120.282 119.950 0.255 0.000 2.084 360 F HA -0.142 4.385 4.527 -0.000 0.000 0.296 360 F C 2.225 178.232 175.800 0.344 0.000 1.111 360 F CA 2.120 60.354 58.000 0.388 0.000 1.224 360 F CB -0.795 38.558 39.000 0.588 0.000 0.991 360 F HN 0.514 nan 8.300 nan 0.000 0.471 361 H N -0.485 118.689 119.070 0.173 0.000 2.319 361 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 361 H C 2.109 177.445 175.328 0.014 0.000 1.092 361 H CA 2.300 58.380 56.048 0.054 0.000 1.302 361 H CB -0.504 29.256 29.762 -0.003 0.000 1.373 361 H HN 0.296 nan 8.280 nan 0.000 0.497 362 L N 0.329 121.590 121.223 0.064 0.000 2.046 362 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 362 L C 2.541 179.443 176.870 0.053 0.000 1.077 362 L CA 1.890 56.767 54.840 0.061 0.000 0.747 362 L CB -1.162 40.978 42.059 0.136 0.000 0.896 362 L HN 0.467 nan 8.230 nan 0.000 0.432 363 A N -1.176 121.662 122.820 0.029 0.000 1.898 363 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 363 A C 2.203 179.759 177.584 -0.046 0.000 1.181 363 A CA 1.687 53.742 52.037 0.031 0.000 0.620 363 A CB -0.898 18.148 19.000 0.075 0.000 0.819 363 A HN 0.388 nan 8.150 nan 0.000 0.442 364 L N -1.636 119.475 121.223 -0.187 0.000 1.989 364 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 364 L C 2.334 179.136 176.870 -0.114 0.000 1.071 364 L CA 2.315 57.019 54.840 -0.227 0.000 0.749 364 L CB -1.006 40.814 42.059 -0.398 0.000 0.890 364 L HN 0.544 nan 8.230 nan 0.000 0.431 365 Y N -0.260 119.862 120.300 -0.296 0.000 2.181 365 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 365 Y C 2.490 178.325 175.900 -0.109 0.000 1.146 365 Y CA 2.269 60.224 58.100 -0.242 0.000 1.164 365 Y CB -0.580 37.659 38.460 -0.368 0.000 0.982 365 Y HN 0.205 nan 8.280 nan 0.000 0.515 366 T N -0.819 113.750 114.554 0.026 0.000 2.737 366 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 366 T C 1.981 176.658 174.700 -0.037 0.000 1.038 366 T CA 1.776 63.887 62.100 0.018 0.000 1.144 366 T CB -0.569 68.402 68.868 0.171 0.000 0.866 366 T HN 0.174 nan 8.240 nan 0.000 0.434 367 V N 1.437 121.334 119.914 -0.029 0.000 2.535 367 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 367 V C 2.565 178.619 176.094 -0.067 0.000 1.045 367 V CA 1.828 64.108 62.300 -0.033 0.000 1.058 367 V CB -0.394 31.420 31.823 -0.015 0.000 0.689 367 V HN 0.722 nan 8.190 nan 0.000 0.461 368 T N -4.546 109.953 114.554 -0.091 0.000 2.986 368 T HA 0.345 4.695 4.350 -0.000 0.000 0.264 368 T C 1.525 176.154 174.700 -0.119 0.000 0.964 368 T CA 0.939 62.987 62.100 -0.087 0.000 0.895 368 T CB 0.959 69.791 68.868 -0.061 0.000 1.163 368 T HN 0.867 nan 8.240 nan 0.000 0.517 369 G N 1.641 110.320 108.800 -0.202 0.000 2.168 369 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 369 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 369 G C -0.127 174.721 174.900 -0.086 0.000 0.977 369 G CA 0.526 45.450 45.100 -0.293 0.000 0.659 369 G HN 0.735 nan 8.290 nan 0.000 0.533 370 Q N -0.056 119.731 119.800 -0.023 0.000 2.212 370 Q HA 0.711 5.051 4.340 -0.000 0.000 0.238 370 Q C 0.001 176.061 176.000 0.099 0.000 0.955 370 Q CA -0.143 55.691 55.803 0.052 0.000 0.906 370 Q CB 1.406 30.158 28.738 0.024 0.000 1.215 370 Q HN 0.253 nan 8.270 nan 0.000 0.478 371 S N -0.327 115.472 115.700 0.165 0.000 2.599 371 S HA 0.267 4.737 4.470 -0.000 0.000 0.294 371 S C -1.259 173.577 174.600 0.394 0.000 1.094 371 S CA -0.858 57.515 58.200 0.289 0.000 0.931 371 S CB 0.760 64.202 63.200 0.403 0.000 1.093 371 S HN 0.638 nan 8.310 nan 0.000 0.488 372 W N 5.025 126.551 121.300 0.377 0.000 2.463 372 W HA -0.088 4.572 4.660 -0.000 0.000 0.355 372 W C -2.427 174.192 176.519 0.166 0.000 0.856 372 W CA -0.459 57.038 57.345 0.253 0.000 0.896 372 W CB -0.009 29.545 29.460 0.157 0.000 1.011 372 W HN 0.351 nan 8.180 nan 0.000 0.576 373 P HA -0.037 nan 4.420 nan 0.000 0.274 373 P C 0.228 177.406 177.300 -0.204 0.000 1.231 373 P CA 0.285 63.340 63.100 -0.075 0.000 0.790 373 P CB 1.001 32.693 31.700 -0.014 0.000 0.951 374 E N 1.517 121.669 120.200 -0.080 0.000 2.153 374 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 374 E C 1.883 178.421 176.600 -0.105 0.000 0.988 374 E CA 1.875 58.233 56.400 -0.070 0.000 0.811 374 E CB -0.577 29.116 29.700 -0.013 0.000 0.746 374 E HN 0.490 nan 8.360 nan 0.000 0.466 375 S N -0.298 115.352 115.700 -0.083 0.000 2.382 375 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 375 S C 2.008 176.512 174.600 -0.160 0.000 1.027 375 S CA 1.055 59.238 58.200 -0.028 0.000 0.991 375 S CB -0.462 62.812 63.200 0.123 0.000 0.823 375 S HN 0.322 nan 8.310 nan 0.000 0.469 376 L N 0.491 121.458 121.223 -0.427 0.000 2.313 376 L HA 0.188 4.528 4.340 -0.000 0.000 0.214 376 L C 2.392 178.926 176.870 -0.560 0.000 1.119 376 L CA 0.590 54.970 54.840 -0.765 0.000 0.809 376 L CB -0.397 40.809 42.059 -1.422 0.000 0.933 376 L HN 0.327 nan 8.230 nan 0.000 0.449 377 I N -0.485 119.845 120.570 -0.399 0.000 2.315 377 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 377 I C 2.597 178.685 176.117 -0.048 0.000 1.117 377 I CA 1.166 62.423 61.300 -0.072 0.000 1.404 377 I CB -0.260 37.747 38.000 0.011 0.000 1.071 377 I HN 0.238 nan 8.210 nan 0.000 0.419 378 R N 0.705 121.156 120.500 -0.081 0.000 2.090 378 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 378 R C 2.333 178.596 176.300 -0.063 0.000 1.110 378 R CA 1.017 57.090 56.100 -0.044 0.000 0.973 378 R CB -0.215 30.069 30.300 -0.026 0.000 0.869 378 R HN 0.281 nan 8.270 nan 0.000 0.440 379 K N 0.484 120.804 120.400 -0.133 0.000 2.057 379 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 379 K C 1.780 178.278 176.600 -0.170 0.000 1.050 379 K CA 1.898 58.080 56.287 -0.175 0.000 0.935 379 K CB 0.128 32.432 32.500 -0.328 0.000 0.715 379 K HN 0.257 nan 8.250 nan 0.000 0.439 380 T N -4.702 109.744 114.554 -0.180 0.000 3.000 380 T HA 0.235 4.585 4.350 -0.000 0.000 0.248 380 T C 1.396 175.911 174.700 -0.308 0.000 1.034 380 T CA 0.606 62.575 62.100 -0.218 0.000 1.060 380 T CB 0.618 69.320 68.868 -0.277 0.000 0.983 380 T HN 0.361 nan 8.240 nan 0.000 0.482 381 G N 0.868 109.606 108.800 -0.103 0.000 2.205 381 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 381 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 381 G C -0.218 174.780 174.900 0.163 0.000 0.980 381 G CA 0.137 45.237 45.100 -0.000 0.000 0.632 381 G HN 0.579 nan 8.290 nan 0.000 0.533 382 Y N 2.593 123.004 120.300 0.184 0.000 2.436 382 Y HA 0.506 5.056 4.550 -0.000 0.000 0.336 382 Y C 1.423 177.484 175.900 0.268 0.000 1.049 382 Y CA -0.561 57.642 58.100 0.171 0.000 1.294 382 Y CB 0.420 38.967 38.460 0.145 0.000 1.179 382 Y HN 0.320 nan 8.280 nan 0.000 0.520 383 T N -0.333 114.381 114.554 0.267 0.000 2.912 383 T HA 0.271 4.621 4.350 -0.000 0.000 0.280 383 T C 1.036 175.728 174.700 -0.015 0.000 0.989 383 T CA -0.863 61.351 62.100 0.190 0.000 0.995 383 T CB 1.237 70.168 68.868 0.105 0.000 1.077 383 T HN 0.423 nan 8.240 nan 0.000 0.531 384 L N 0.527 121.733 121.223 -0.029 0.000 2.079 384 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 384 L C 2.610 179.350 176.870 -0.216 0.000 1.081 384 L CA 1.823 56.518 54.840 -0.242 0.000 0.752 384 L CB -1.320 40.634 42.059 -0.175 0.000 0.896 384 L HN 0.952 nan 8.230 nan 0.000 0.433 385 E N -0.504 119.631 120.200 -0.108 0.000 2.049 385 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 385 E C 2.353 178.888 176.600 -0.109 0.000 1.007 385 E CA 1.913 58.260 56.400 -0.089 0.000 0.809 385 E CB -0.299 29.380 29.700 -0.036 0.000 0.749 385 E HN 0.630 nan 8.360 nan 0.000 0.450 386 S N -0.307 115.335 115.700 -0.097 0.000 2.423 386 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 386 S C 2.005 176.466 174.600 -0.232 0.000 1.014 386 S CA 0.978 59.107 58.200 -0.119 0.000 0.965 386 S CB -0.395 62.771 63.200 -0.057 0.000 0.785 386 S HN 0.313 nan 8.310 nan 0.000 0.495 387 L N 0.938 121.968 121.223 -0.322 0.000 2.478 387 L HA 0.117 4.457 4.340 -0.000 0.000 0.223 387 L C 2.653 179.325 176.870 -0.331 0.000 1.140 387 L CA 0.707 55.290 54.840 -0.428 0.000 0.842 387 L CB -0.373 41.319 42.059 -0.611 0.000 0.953 387 L HN 0.371 nan 8.230 nan 0.000 0.452 388 K N 1.065 121.316 120.400 -0.247 0.000 2.020 388 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 388 K C -0.520 175.995 176.600 -0.140 0.000 1.050 388 K CA 1.811 57.985 56.287 -0.189 0.000 0.929 388 K CB -0.756 31.664 32.500 -0.133 0.000 0.714 388 K HN 0.131 nan 8.250 nan 0.000 0.443 389 P HA -0.165 nan 4.420 nan 0.000 0.215 389 P C 1.501 178.755 177.300 -0.078 0.000 1.157 389 P CA 1.123 64.217 63.100 -0.011 0.000 0.868 389 P CB -0.098 31.658 31.700 0.093 0.000 0.788 390 C N -1.365 117.722 119.300 -0.355 0.000 2.440 390 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 390 C C 2.465 177.275 174.990 -0.301 0.000 1.295 390 C CA 0.388 58.950 59.018 -0.761 0.000 1.738 390 C CB -2.016 25.108 27.740 -1.026 0.000 1.987 390 C HN 0.076 nan 8.230 nan 0.000 0.492 391 L N 0.885 121.971 121.223 -0.228 0.000 1.989 391 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 391 L C 2.455 179.321 176.870 -0.006 0.000 1.071 391 L CA 2.179 56.944 54.840 -0.124 0.000 0.749 391 L CB -0.959 40.988 42.059 -0.186 0.000 0.890 391 L HN 0.230 nan 8.230 nan 0.000 0.431 392 M N -0.962 118.631 119.600 -0.011 0.000 2.108 392 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 392 M C 1.982 178.336 176.300 0.090 0.000 1.066 392 M CA 1.507 56.843 55.300 0.061 0.000 1.107 392 M CB -1.491 31.127 32.600 0.029 0.000 1.356 392 M HN 0.249 nan 8.290 nan 0.000 0.406 393 D N 0.098 120.533 120.400 0.058 0.000 2.117 393 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 393 D C 2.090 178.505 176.300 0.192 0.000 0.982 393 D CA 0.909 54.955 54.000 0.076 0.000 0.828 393 D CB -0.187 40.630 40.800 0.028 0.000 0.967 393 D HN 0.199 nan 8.370 nan 0.000 0.464 394 L N 0.343 121.691 121.223 0.209 0.000 2.109 394 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 394 L C 2.188 179.202 176.870 0.240 0.000 1.086 394 L CA 1.619 56.591 54.840 0.221 0.000 0.760 394 L CB -0.598 41.503 42.059 0.070 0.000 0.910 394 L HN 0.181 nan 8.230 nan 0.000 0.437 395 H N -1.474 117.670 119.070 0.123 0.000 2.321 395 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 395 H C 1.940 177.355 175.328 0.145 0.000 1.087 395 H CA 1.413 57.553 56.048 0.153 0.000 1.319 395 H CB 0.434 30.251 29.762 0.093 0.000 1.379 395 H HN 0.339 nan 8.280 nan 0.000 0.501 396 Q N 0.059 119.864 119.800 0.009 0.000 2.077 396 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 396 Q C 2.349 178.370 176.000 0.036 0.000 0.989 396 Q CA 1.945 57.716 55.803 -0.054 0.000 0.853 396 Q CB -0.802 27.936 28.738 0.000 0.000 0.907 396 Q HN 0.508 nan 8.270 nan 0.000 0.418 397 T N 0.590 115.224 114.554 0.132 0.000 2.867 397 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 397 T C 1.467 176.272 174.700 0.176 0.000 1.057 397 T CA 1.011 63.208 62.100 0.161 0.000 1.136 397 T CB -0.278 68.719 68.868 0.217 0.000 0.874 397 T HN 0.251 nan 8.240 nan 0.000 0.466 398 Y N 1.802 122.121 120.300 0.031 0.000 2.184 398 Y HA 0.093 4.643 4.550 -0.000 0.000 0.290 398 Y C 1.953 177.888 175.900 0.059 0.000 1.129 398 Y CA 0.362 58.502 58.100 0.066 0.000 1.144 398 Y CB -0.915 37.626 38.460 0.134 0.000 0.995 398 Y HN 0.144 nan 8.280 nan 0.000 0.513 399 L N 0.139 121.356 121.223 -0.010 0.000 1.989 399 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 399 L C 2.093 178.955 176.870 -0.013 0.000 1.071 399 L CA 2.032 56.798 54.840 -0.123 0.000 0.749 399 L CB -0.512 41.410 42.059 -0.229 0.000 0.890 399 L HN 0.046 nan 8.230 nan 0.000 0.431 400 K N -0.178 120.241 120.400 0.032 0.000 2.505 400 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 400 K C 1.919 178.593 176.600 0.122 0.000 1.025 400 K CA 0.409 56.733 56.287 0.061 0.000 1.086 400 K CB 0.100 32.635 32.500 0.057 0.000 0.840 400 K HN 0.239 nan 8.250 nan 0.000 0.514 401 A N 2.666 125.578 122.820 0.154 0.000 1.892 401 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 401 A C -0.524 177.170 177.584 0.182 0.000 1.188 401 A CA 1.327 53.475 52.037 0.185 0.000 0.631 401 A CB -1.205 17.956 19.000 0.268 0.000 0.822 401 A HN 0.173 nan 8.150 nan 0.000 0.447 402 P HA -0.068 nan 4.420 nan 0.000 0.225 402 P C 0.978 178.344 177.300 0.111 0.000 1.156 402 P CA 0.820 63.997 63.100 0.129 0.000 0.787 402 P CB 0.070 31.830 31.700 0.099 0.000 0.802 403 Q N -1.969 117.894 119.800 0.105 0.000 2.389 403 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 403 Q C 0.937 176.993 176.000 0.093 0.000 0.944 403 Q CA 0.554 56.403 55.803 0.077 0.000 0.908 403 Q CB -1.116 27.649 28.738 0.045 0.000 1.002 403 Q HN 0.457 nan 8.270 nan 0.000 0.493 404 H N 0.725 119.822 119.070 0.045 0.000 2.897 404 H HA 0.134 4.690 4.556 -0.000 0.000 0.347 404 H C 0.889 176.241 175.328 0.041 0.000 1.068 404 H CA 0.741 56.813 56.048 0.041 0.000 1.426 404 H CB 1.024 30.814 29.762 0.045 0.000 1.410 404 H HN 0.115 nan 8.280 nan 0.000 0.597 405 A N 4.612 127.432 122.820 -0.000 0.000 2.019 405 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 405 A C 0.961 178.687 177.584 0.236 0.000 1.164 405 A CA 0.936 53.023 52.037 0.084 0.000 0.644 405 A CB 0.019 19.002 19.000 -0.028 0.000 0.805 405 A HN 0.675 nan 8.150 nan 0.000 0.449 406 Q N -0.457 119.654 119.800 0.519 0.000 2.278 406 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 406 Q C 0.261 176.341 176.000 0.133 0.000 0.928 406 Q CA -0.015 55.938 55.803 0.249 0.000 0.932 406 Q CB 1.475 30.311 28.738 0.162 0.000 1.221 406 Q HN 0.352 nan 8.270 nan 0.000 0.434 407 Q N 0.485 120.348 119.800 0.105 0.000 2.157 407 Q HA 0.182 4.522 4.340 -0.000 0.000 0.235 407 Q C 0.785 176.841 176.000 0.093 0.000 0.803 407 Q CA 0.099 55.960 55.803 0.098 0.000 0.967 407 Q CB 0.914 29.715 28.738 0.105 0.000 1.150 407 Q HN 0.569 nan 8.270 nan 0.000 0.482 408 S N 1.215 116.964 115.700 0.081 0.000 2.383 408 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 408 S C 1.926 176.588 174.600 0.104 0.000 1.030 408 S CA 0.999 59.248 58.200 0.083 0.000 1.002 408 S CB -0.065 63.178 63.200 0.071 0.000 0.829 408 S HN 0.333 nan 8.310 nan 0.000 0.467 409 I N 0.771 121.400 120.570 0.098 0.000 2.233 409 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 409 I C 2.703 179.023 176.117 0.338 0.000 1.093 409 I CA 1.049 62.450 61.300 0.168 0.000 1.380 409 I CB -0.324 37.674 38.000 -0.003 0.000 1.067 409 I HN 0.157 nan 8.210 nan 0.000 0.413 410 R N 0.594 121.281 120.500 0.313 0.000 2.127 410 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 410 R C 2.238 178.656 176.300 0.196 0.000 1.134 410 R CA 1.235 57.539 56.100 0.339 0.000 0.975 410 R CB -0.099 30.357 30.300 0.260 0.000 0.865 410 R HN 0.370 nan 8.270 nan 0.000 0.447 411 E N 0.513 120.807 120.200 0.157 0.000 2.047 411 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 411 E C 1.745 178.406 176.600 0.102 0.000 0.987 411 E CA 0.915 57.380 56.400 0.108 0.000 0.799 411 E CB -0.237 29.515 29.700 0.087 0.000 0.752 411 E HN 0.272 nan 8.360 nan 0.000 0.449 412 K N 0.111 120.584 120.400 0.121 0.000 2.089 412 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 412 K C 1.381 177.961 176.600 -0.033 0.000 1.048 412 K CA 1.472 57.793 56.287 0.056 0.000 0.926 412 K CB -0.195 32.350 32.500 0.075 0.000 0.714 412 K HN 0.119 nan 8.250 nan 0.000 0.448 413 Y N 0.566 120.834 120.300 -0.053 0.000 2.493 413 Y HA 0.095 4.645 4.550 -0.000 0.000 0.275 413 Y C 1.379 177.216 175.900 -0.106 0.000 1.183 413 Y CA 0.224 58.232 58.100 -0.154 0.000 1.258 413 Y CB 0.499 38.777 38.460 -0.303 0.000 1.108 413 Y HN 0.168 nan 8.280 nan 0.000 0.521 414 K N -0.978 119.455 120.400 0.055 0.000 2.361 414 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 414 K C 0.570 177.198 176.600 0.047 0.000 1.032 414 K CA -0.055 56.253 56.287 0.035 0.000 1.048 414 K CB 0.156 32.673 32.500 0.029 0.000 0.842 414 K HN 0.031 nan 8.250 nan 0.000 0.526 415 N N 2.079 120.814 118.700 0.058 0.000 2.344 415 N HA -0.091 4.649 4.740 -0.000 0.000 0.236 415 N C 0.765 176.288 175.510 0.021 0.000 1.279 415 N CA 0.802 53.876 53.050 0.040 0.000 0.882 415 N CB 1.100 39.615 38.487 0.046 0.000 1.110 415 N HN 0.343 nan 8.380 nan 0.000 0.436 416 S N 2.612 118.304 115.700 -0.012 0.000 2.402 416 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 416 S C 1.709 176.239 174.600 -0.116 0.000 1.021 416 S CA 1.148 59.337 58.200 -0.018 0.000 0.974 416 S CB -0.215 62.981 63.200 -0.007 0.000 0.800 416 S HN 0.780 nan 8.310 nan 0.000 0.484 417 K N 0.730 121.002 120.400 -0.215 0.000 2.293 417 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 417 K C 0.377 176.505 176.600 -0.786 0.000 1.045 417 K CA 1.505 57.508 56.287 -0.474 0.000 0.933 417 K CB -0.317 31.846 32.500 -0.562 0.000 0.736 417 K HN 0.589 nan 8.250 nan 0.000 0.463 418 Y N -0.377 119.721 120.300 -0.336 0.000 2.706 418 Y HA 0.214 4.764 4.550 -0.000 0.000 0.255 418 Y C -0.415 175.327 175.900 -0.263 0.000 1.163 418 Y CA -0.561 57.311 58.100 -0.380 0.000 1.174 418 Y CB 0.339 38.628 38.460 -0.285 0.000 1.200 418 Y HN 0.158 nan 8.280 nan 0.000 0.544 419 H N -1.434 117.679 119.070 0.071 0.000 2.921 419 H HA -0.191 4.365 4.556 -0.000 0.000 0.281 419 H C 1.693 177.051 175.328 0.050 0.000 1.165 419 H CA 0.680 56.756 56.048 0.047 0.000 1.151 419 H CB -1.728 28.062 29.762 0.047 0.000 1.311 419 H HN 0.603 nan 8.280 nan 0.000 0.361 420 G N -0.175 108.701 108.800 0.126 0.000 2.258 420 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.274 420 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.274 420 G C 1.264 176.185 174.900 0.035 0.000 1.021 420 G CA 1.552 46.694 45.100 0.070 0.000 0.798 420 G HN 1.113 nan 8.290 nan 0.000 0.507 421 V N -1.600 118.340 119.914 0.044 0.000 2.913 421 V HA 0.005 4.125 4.120 -0.000 0.000 0.260 421 V C 2.451 178.402 176.094 -0.239 0.000 1.098 421 V CA 2.294 64.581 62.300 -0.022 0.000 1.121 421 V CB -0.397 31.452 31.823 0.043 0.000 0.714 421 V HN 1.173 nan 8.190 nan 0.000 0.487 422 S N -0.504 114.946 115.700 -0.417 0.000 2.660 422 S HA 0.227 4.697 4.470 -0.000 0.000 0.223 422 S C 1.400 175.900 174.600 -0.167 0.000 0.963 422 S CA 0.878 58.685 58.200 -0.654 0.000 0.932 422 S CB -0.377 62.451 63.200 -0.620 0.000 0.775 422 S HN 0.632 nan 8.310 nan 0.000 0.531 423 L N -0.023 121.162 121.223 -0.064 0.000 2.672 423 L HA 0.419 4.759 4.340 -0.000 0.000 0.236 423 L C 0.410 177.303 176.870 0.038 0.000 1.092 423 L CA -0.141 54.704 54.840 0.008 0.000 0.887 423 L CB 0.048 42.114 42.059 0.011 0.000 1.168 423 L HN 0.244 nan 8.230 nan 0.000 0.502 424 L N 1.158 122.415 121.223 0.058 0.000 2.514 424 L HA -0.055 4.285 4.340 -0.000 0.000 0.280 424 L C -0.017 176.905 176.870 0.087 0.000 1.223 424 L CA 0.289 55.180 54.840 0.086 0.000 0.864 424 L CB 0.027 42.164 42.059 0.130 0.000 1.118 424 L HN 0.199 nan 8.230 nan 0.000 0.494 425 N N 3.829 122.547 118.700 0.030 0.000 2.422 425 N HA 0.225 4.965 4.740 -0.000 0.000 0.264 425 N C -2.261 173.201 175.510 -0.080 0.000 1.063 425 N CA -1.028 52.001 53.050 -0.035 0.000 0.959 425 N CB 0.670 39.142 38.487 -0.025 0.000 1.087 425 N HN 0.402 nan 8.380 nan 0.000 0.483 426 P HA 0.136 nan 4.420 nan 0.000 0.269 426 P C -2.507 174.761 177.300 -0.055 0.000 1.215 426 P CA -0.848 62.049 63.100 -0.337 0.000 0.780 426 P CB -0.086 31.096 31.700 -0.863 0.000 0.898 427 P HA -0.011 nan 4.420 nan 0.000 0.269 427 P C 0.979 178.391 177.300 0.187 0.000 1.217 427 P CA 0.115 63.284 63.100 0.116 0.000 0.783 427 P CB 0.338 32.145 31.700 0.178 0.000 0.898 428 E N -0.448 119.836 120.200 0.140 0.000 2.318 428 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 428 E C 0.065 176.802 176.600 0.229 0.000 0.998 428 E CA 0.318 56.806 56.400 0.146 0.000 0.859 428 E CB -0.002 29.741 29.700 0.071 0.000 0.812 428 E HN 0.498 nan 8.360 nan 0.000 0.492 429 T N -0.854 113.805 114.554 0.176 0.000 2.903 429 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 429 T C -0.536 174.169 174.700 0.008 0.000 1.093 429 T CA -1.057 61.120 62.100 0.129 0.000 1.002 429 T CB 1.584 70.506 68.868 0.089 0.000 1.127 429 T HN 0.110 nan 8.240 nan 0.000 0.488 430 L N 2.447 123.576 121.223 -0.156 0.000 2.292 430 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 430 L C 0.326 177.114 176.870 -0.137 0.000 1.065 430 L CA -1.044 53.642 54.840 -0.255 0.000 0.806 430 L CB 0.663 42.498 42.059 -0.375 0.000 1.175 430 L HN 0.705 nan 8.230 nan 0.000 0.431 431 N N 3.881 122.511 118.700 -0.115 0.000 2.719 431 N HA 0.386 5.126 4.740 -0.000 0.000 0.243 431 N C -0.788 174.690 175.510 -0.054 0.000 1.104 431 N CA -0.081 52.960 53.050 -0.015 0.000 0.981 431 N CB 0.156 38.698 38.487 0.092 0.000 1.290 431 N HN 0.513 nan 8.380 nan 0.000 0.513 432 L N 0.000 121.185 121.223 -0.063 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 432 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502