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 1jsu_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 0.000 175.970 176.094 -0.207 0.000 1.182 175 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 175 V CB 0.000 31.826 31.823 0.005 0.000 1.184 176 P HA 0.236 nan 4.420 nan 0.000 0.255 176 P C 0.624 177.575 177.300 -0.581 0.000 1.427 176 P CA 0.131 62.685 63.100 -0.909 0.000 0.863 176 P CB 0.341 31.767 31.700 -0.456 0.000 1.444 177 D N 0.139 120.327 120.400 -0.353 0.000 2.158 177 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 177 D C 0.878 176.895 176.300 -0.471 0.000 0.995 177 D CA 1.566 55.334 54.000 -0.387 0.000 0.846 177 D CB -0.360 40.176 40.800 -0.440 0.000 0.941 177 D HN 0.419 nan 8.370 nan 0.000 0.456 178 Y N -0.671 119.583 120.300 -0.077 0.000 2.467 178 Y HA 0.113 4.663 4.550 -0.000 0.000 0.250 178 Y C 1.788 177.778 175.900 0.149 0.000 1.155 178 Y CA -0.318 57.802 58.100 0.033 0.000 1.249 178 Y CB 0.060 38.545 38.460 0.042 0.000 1.146 178 Y HN -0.036 nan 8.280 nan 0.000 0.524 179 H N 0.666 119.820 119.070 0.139 0.000 2.321 179 H HA -0.235 4.321 4.556 -0.000 0.000 0.295 179 H C 2.077 177.489 175.328 0.141 0.000 1.102 179 H CA 1.916 58.036 56.048 0.119 0.000 1.266 179 H CB -0.197 29.613 29.762 0.081 0.000 1.363 179 H HN 0.498 nan 8.280 nan 0.000 0.492 180 E N 0.213 120.561 120.200 0.245 0.000 2.072 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 180 E C 1.443 178.169 176.600 0.211 0.000 0.982 180 E CA 0.982 57.502 56.400 0.201 0.000 0.803 180 E CB 0.195 29.968 29.700 0.121 0.000 0.755 180 E HN 0.352 nan 8.360 nan 0.000 0.453 181 D N 0.704 121.217 120.400 0.189 0.000 2.104 181 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 181 D C 2.058 178.481 176.300 0.206 0.000 0.994 181 D CA 1.138 55.249 54.000 0.184 0.000 0.830 181 D CB -0.253 40.673 40.800 0.211 0.000 0.959 181 D HN 0.313 nan 8.370 nan 0.000 0.452 182 I N 0.491 121.194 120.570 0.222 0.000 2.179 182 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 182 I C 2.534 178.743 176.117 0.153 0.000 1.088 182 I CA 1.116 62.531 61.300 0.192 0.000 1.357 182 I CB -0.380 37.715 38.000 0.159 0.000 1.051 182 I HN 0.173 nan 8.210 nan 0.000 0.409 183 H N 0.944 120.074 119.070 0.100 0.000 2.352 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 183 H C 2.116 177.535 175.328 0.153 0.000 1.097 183 H CA 2.204 58.310 56.048 0.096 0.000 1.311 183 H CB 0.048 29.882 29.762 0.121 0.000 1.377 183 H HN 0.249 nan 8.280 nan 0.000 0.504 184 T N 0.548 115.178 114.554 0.127 0.000 2.777 184 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 184 T C 1.728 176.495 174.700 0.110 0.000 1.040 184 T CA 1.322 63.483 62.100 0.100 0.000 1.141 184 T CB -0.674 68.289 68.868 0.159 0.000 0.868 184 T HN 0.387 nan 8.240 nan 0.000 0.444 185 Y N 1.940 122.247 120.300 0.011 0.000 2.181 185 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 185 Y C 1.944 177.840 175.900 -0.007 0.000 1.146 185 Y CA 0.872 58.977 58.100 0.008 0.000 1.164 185 Y CB -0.680 37.788 38.460 0.012 0.000 0.982 185 Y HN 0.151 nan 8.280 nan 0.000 0.515 186 L N -0.477 120.667 121.223 -0.132 0.000 2.093 186 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 186 L C 2.572 179.457 176.870 0.025 0.000 1.085 186 L CA 1.053 55.766 54.840 -0.212 0.000 0.755 186 L CB -0.503 41.306 42.059 -0.417 0.000 0.904 186 L HN 0.059 nan 8.230 nan 0.000 0.435 187 R N 0.075 120.597 120.500 0.036 0.000 2.115 187 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 187 R C 2.017 178.326 176.300 0.015 0.000 1.111 187 R CA 1.076 57.209 56.100 0.054 0.000 0.976 187 R CB -0.320 29.948 30.300 -0.053 0.000 0.870 187 R HN 0.527 nan 8.270 nan 0.000 0.445 188 E N 0.091 120.275 120.200 -0.027 0.000 2.051 188 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 188 E C 1.617 178.168 176.600 -0.080 0.000 0.979 188 E CA 0.653 57.037 56.400 -0.026 0.000 0.803 188 E CB 0.179 29.890 29.700 0.019 0.000 0.761 188 E HN 0.003 nan 8.360 nan 0.000 0.451 189 M N 1.424 120.895 119.600 -0.215 0.000 2.229 189 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 189 M C 2.083 178.333 176.300 -0.083 0.000 1.063 189 M CA 1.484 56.653 55.300 -0.217 0.000 1.114 189 M CB -1.049 31.287 32.600 -0.440 0.000 1.387 189 M HN 0.278 nan 8.290 nan 0.000 0.420 190 E N -0.039 120.151 120.200 -0.017 0.000 2.150 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 190 E C 1.704 178.322 176.600 0.029 0.000 0.985 190 E CA 1.332 57.761 56.400 0.048 0.000 0.814 190 E CB -0.517 29.265 29.700 0.138 0.000 0.752 190 E HN 0.291 nan 8.360 nan 0.000 0.466 191 V N 1.333 121.257 119.914 0.016 0.000 2.667 191 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 191 V C 2.022 178.122 176.094 0.009 0.000 1.065 191 V CA 1.576 63.886 62.300 0.016 0.000 1.083 191 V CB -0.332 31.501 31.823 0.017 0.000 0.692 191 V HN 0.223 nan 8.190 nan 0.000 0.468 192 K N -0.136 120.264 120.400 -0.000 0.000 2.044 192 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 192 K C 1.702 178.303 176.600 0.003 0.000 1.045 192 K CA 1.159 57.445 56.287 -0.001 0.000 0.951 192 K CB -1.155 31.340 32.500 -0.008 0.000 0.738 192 K HN 0.424 nan 8.250 nan 0.000 0.443 193 C N 2.851 122.152 119.300 0.001 0.000 2.399 193 C HA 0.154 4.614 4.460 -0.000 0.000 0.348 193 C C 0.788 175.794 174.990 0.027 0.000 1.318 193 C CA -0.738 58.288 59.018 0.013 0.000 1.621 193 C CB -2.098 25.648 27.740 0.010 0.000 1.683 193 C HN 0.210 nan 8.230 nan 0.000 0.595 194 K N 2.978 123.393 120.400 0.025 0.000 2.253 194 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 194 K C -2.105 174.515 176.600 0.033 0.000 1.053 194 K CA -1.405 54.903 56.287 0.035 0.000 0.892 194 K CB 0.536 33.053 32.500 0.030 0.000 1.102 194 K HN 0.117 nan 8.250 nan 0.000 0.469 195 P HA 0.082 nan 4.420 nan 0.000 0.272 195 P C -1.061 176.290 177.300 0.085 0.000 1.223 195 P CA -0.403 62.723 63.100 0.043 0.000 0.784 195 P CB 0.550 32.285 31.700 0.057 0.000 0.923 196 K N 1.062 121.514 120.400 0.086 0.000 2.453 196 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 196 K C 1.423 178.132 176.600 0.182 0.000 1.045 196 K CA 0.121 56.477 56.287 0.114 0.000 1.059 196 K CB -0.509 32.054 32.500 0.105 0.000 0.901 196 K HN 0.105 nan 8.250 nan 0.000 0.475 197 V N 2.291 122.251 119.914 0.078 0.000 2.278 197 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 197 V C 1.674 177.756 176.094 -0.020 0.000 1.062 197 V CA 2.428 64.741 62.300 0.022 0.000 1.038 197 V CB -0.523 31.276 31.823 -0.040 0.000 0.646 197 V HN 1.001 nan 8.190 nan 0.000 0.447 198 G N -1.555 107.239 108.800 -0.010 0.000 3.434 198 G HA2 0.030 3.990 3.960 -0.000 0.000 0.258 198 G HA3 0.030 3.990 3.960 -0.000 0.000 0.258 198 G C 0.973 175.847 174.900 -0.043 0.000 1.128 198 G CA 0.294 45.358 45.100 -0.061 0.000 0.792 198 G HN 0.660 nan 8.290 nan 0.000 0.539 199 Y N -0.171 120.120 120.300 -0.016 0.000 2.228 199 Y HA -0.227 4.322 4.550 -0.000 0.000 0.285 199 Y C 2.174 178.070 175.900 -0.006 0.000 1.178 199 Y CA 1.539 59.633 58.100 -0.011 0.000 1.202 199 Y CB -0.339 38.117 38.460 -0.007 0.000 0.974 199 Y HN 0.220 nan 8.280 nan 0.000 0.527 200 M N 1.248 120.568 119.600 -0.466 0.000 2.279 200 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 200 M C 1.722 177.979 176.300 -0.071 0.000 1.062 200 M CA 1.564 56.694 55.300 -0.283 0.000 1.099 200 M CB -0.427 31.930 32.600 -0.405 0.000 1.394 200 M HN 0.327 nan 8.290 nan 0.000 0.426 201 K N -0.561 119.802 120.400 -0.061 0.000 2.148 201 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 201 K C 1.664 178.267 176.600 0.006 0.000 1.050 201 K CA 1.245 57.516 56.287 -0.027 0.000 0.942 201 K CB -0.174 32.309 32.500 -0.029 0.000 0.724 201 K HN 0.382 nan 8.250 nan 0.000 0.446 202 K N 0.674 121.096 120.400 0.036 0.000 2.432 202 K HA 0.003 4.323 4.320 -0.000 0.000 0.196 202 K C 0.399 177.030 176.600 0.052 0.000 1.038 202 K CA 0.409 56.723 56.287 0.044 0.000 0.986 202 K CB 0.224 32.760 32.500 0.060 0.000 0.782 202 K HN 0.064 nan 8.250 nan 0.000 0.485 203 Q N 1.450 121.293 119.800 0.071 0.000 2.296 203 Q HA 0.053 4.393 4.340 -0.000 0.000 0.263 203 Q C -1.648 174.377 176.000 0.042 0.000 1.026 203 Q CA -1.326 54.520 55.803 0.072 0.000 0.912 203 Q CB 1.014 29.817 28.738 0.110 0.000 1.198 203 Q HN 0.093 nan 8.270 nan 0.000 0.407 204 P HA -0.137 nan 4.420 nan 0.000 0.219 204 P C 0.342 177.657 177.300 0.024 0.000 1.150 204 P CA 1.212 64.325 63.100 0.023 0.000 0.814 204 P CB 0.671 32.383 31.700 0.019 0.000 0.787 205 D N -0.461 119.959 120.400 0.034 0.000 2.929 205 D HA 0.064 4.704 4.640 -0.000 0.000 0.291 205 D C 1.184 177.506 176.300 0.037 0.000 1.086 205 D CA -0.178 53.841 54.000 0.032 0.000 0.971 205 D CB -0.062 40.759 40.800 0.034 0.000 1.275 205 D HN 0.069 nan 8.370 nan 0.000 0.469 206 I N 0.379 120.981 120.570 0.054 0.000 3.004 206 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 206 I C 0.160 176.304 176.117 0.045 0.000 1.144 206 I CA -0.296 61.040 61.300 0.060 0.000 1.353 206 I CB 1.089 39.144 38.000 0.091 0.000 1.417 206 I HN 0.080 nan 8.210 nan 0.000 0.602 207 T N -0.198 114.379 114.554 0.038 0.000 2.838 207 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 207 T C 0.384 175.091 174.700 0.012 0.000 1.113 207 T CA -0.740 61.367 62.100 0.012 0.000 1.008 207 T CB 1.385 70.256 68.868 0.006 0.000 1.259 207 T HN 0.719 nan 8.240 nan 0.000 0.520 208 N N 0.307 118.997 118.700 -0.017 0.000 2.223 208 N HA -0.130 4.609 4.740 -0.000 0.000 0.185 208 N C 2.041 177.568 175.510 0.028 0.000 1.016 208 N CA 1.302 54.344 53.050 -0.012 0.000 0.863 208 N CB -0.077 38.388 38.487 -0.037 0.000 0.983 208 N HN 0.722 nan 8.380 nan 0.000 0.429 209 S N 0.538 116.253 115.700 0.025 0.000 2.387 209 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 209 S C 1.899 176.530 174.600 0.053 0.000 1.026 209 S CA 0.633 58.856 58.200 0.038 0.000 0.972 209 S CB -0.206 63.005 63.200 0.018 0.000 0.814 209 S HN 0.239 nan 8.310 nan 0.000 0.477 210 M N 1.114 120.743 119.600 0.049 0.000 2.200 210 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 210 M C 2.676 179.025 176.300 0.082 0.000 1.066 210 M CA 1.254 56.588 55.300 0.058 0.000 1.127 210 M CB -0.355 32.277 32.600 0.052 0.000 1.379 210 M HN 0.348 nan 8.290 nan 0.000 0.420 211 R N 0.867 121.420 120.500 0.088 0.000 2.081 211 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 211 R C 2.148 178.516 176.300 0.112 0.000 1.131 211 R CA 1.586 57.752 56.100 0.110 0.000 0.960 211 R CB -0.216 30.150 30.300 0.110 0.000 0.856 211 R HN 0.332 nan 8.270 nan 0.000 0.436 212 A N 1.152 124.035 122.820 0.106 0.000 1.902 212 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 212 A C 2.155 179.816 177.584 0.129 0.000 1.181 212 A CA 1.327 53.437 52.037 0.122 0.000 0.623 212 A CB -0.462 18.632 19.000 0.157 0.000 0.818 212 A HN 0.366 nan 8.150 nan 0.000 0.443 213 I N -0.909 119.734 120.570 0.121 0.000 2.179 213 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 213 I C 2.465 178.687 176.117 0.174 0.000 1.088 213 I CA 1.374 62.750 61.300 0.126 0.000 1.357 213 I CB -0.241 37.810 38.000 0.084 0.000 1.051 213 I HN 0.445 nan 8.210 nan 0.000 0.409 214 L N 0.391 121.719 121.223 0.175 0.000 1.994 214 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 214 L C 2.423 179.469 176.870 0.293 0.000 1.071 214 L CA 1.824 56.821 54.840 0.262 0.000 0.745 214 L CB -0.470 41.714 42.059 0.208 0.000 0.892 214 L HN -0.034 nan 8.230 nan 0.000 0.431 215 V N 0.027 120.046 119.914 0.176 0.000 2.332 215 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 215 V C 2.314 178.464 176.094 0.094 0.000 1.055 215 V CA 2.116 64.479 62.300 0.105 0.000 1.038 215 V CB -0.889 30.965 31.823 0.052 0.000 0.651 215 V HN 0.630 nan 8.190 nan 0.000 0.450 216 D N -1.282 119.193 120.400 0.126 0.000 2.117 216 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 216 D C 1.890 178.288 176.300 0.165 0.000 0.987 216 D CA 1.521 55.591 54.000 0.117 0.000 0.829 216 D CB -0.216 40.662 40.800 0.129 0.000 0.961 216 D HN 0.586 nan 8.370 nan 0.000 0.460 217 W N 0.794 122.124 121.300 0.049 0.000 2.402 217 W HA -0.023 4.637 4.660 -0.001 0.000 0.286 217 W C 1.437 177.999 176.519 0.072 0.000 1.221 217 W CA 0.935 58.314 57.345 0.057 0.000 1.257 217 W CB -0.327 29.169 29.460 0.060 0.000 1.120 217 W HN 0.023 nan 8.180 nan 0.000 0.551 218 L N 0.019 121.144 121.223 -0.162 0.000 2.201 218 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 218 L C 2.229 178.981 176.870 -0.196 0.000 1.105 218 L CA 0.814 55.450 54.840 -0.339 0.000 0.775 218 L CB -0.960 41.008 42.059 -0.152 0.000 0.913 218 L HN -0.141 nan 8.230 nan 0.000 0.440 219 V N -0.291 119.569 119.914 -0.089 0.000 2.358 219 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 219 V C 2.377 178.443 176.094 -0.047 0.000 1.047 219 V CA 1.631 63.909 62.300 -0.038 0.000 1.035 219 V CB -0.396 31.432 31.823 0.007 0.000 0.658 219 V HN 0.450 nan 8.190 nan 0.000 0.452 220 E N -0.006 120.152 120.200 -0.070 0.000 2.051 220 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 220 E C 2.311 178.837 176.600 -0.123 0.000 0.991 220 E CA 1.550 57.913 56.400 -0.063 0.000 0.799 220 E CB -0.244 29.452 29.700 -0.006 0.000 0.748 220 E HN 0.452 nan 8.360 nan 0.000 0.449 221 V N 1.002 120.758 119.914 -0.264 0.000 2.332 221 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 221 V C 2.384 178.475 176.094 -0.005 0.000 1.055 221 V CA 2.009 64.193 62.300 -0.193 0.000 1.038 221 V CB -0.995 30.555 31.823 -0.455 0.000 0.651 221 V HN 0.398 nan 8.190 nan 0.000 0.450 222 G N -0.751 108.030 108.800 -0.030 0.000 2.422 222 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 222 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 222 G C 1.519 176.444 174.900 0.042 0.000 1.146 222 G CA 0.590 45.715 45.100 0.043 0.000 0.769 222 G HN 0.473 nan 8.290 nan 0.000 0.547 223 E N 0.338 120.536 120.200 -0.002 0.000 2.072 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 223 E C 2.388 178.949 176.600 -0.066 0.000 0.982 223 E CA 1.019 57.410 56.400 -0.014 0.000 0.803 223 E CB -0.169 29.521 29.700 -0.015 0.000 0.755 223 E HN 0.446 nan 8.360 nan 0.000 0.453 224 E N 0.227 120.346 120.200 -0.135 0.000 2.085 224 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 224 E C 1.028 177.347 176.600 -0.468 0.000 0.994 224 E CA 1.244 57.451 56.400 -0.321 0.000 0.801 224 E CB -0.252 29.184 29.700 -0.439 0.000 0.743 224 E HN 0.289 nan 8.360 nan 0.000 0.453 225 Y N 0.341 120.613 120.300 -0.046 0.000 2.468 225 Y HA 0.337 4.888 4.550 0.000 0.000 0.268 225 Y C -0.044 175.847 175.900 -0.015 0.000 1.177 225 Y CA -0.048 58.023 58.100 -0.048 0.000 1.265 225 Y CB 0.148 38.549 38.460 -0.098 0.000 1.103 225 Y HN -0.140 nan 8.280 nan 0.000 0.522 226 K N 0.978 121.418 120.400 0.067 0.000 3.419 226 K HA -0.203 4.117 4.320 -0.000 0.000 0.272 226 K C -0.753 175.908 176.600 0.101 0.000 0.973 226 K CA 0.253 56.578 56.287 0.063 0.000 0.749 226 K CB -1.757 30.765 32.500 0.038 0.000 1.403 226 K HN 0.370 nan 8.250 nan 0.000 0.456 227 L N 0.912 122.205 121.223 0.116 0.000 2.399 227 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 227 L C 1.244 178.180 176.870 0.110 0.000 1.089 227 L CA -1.021 53.893 54.840 0.123 0.000 0.802 227 L CB 0.706 42.846 42.059 0.135 0.000 1.180 227 L HN 0.139 nan 8.230 nan 0.000 0.454 228 Q N 0.873 120.739 119.800 0.110 0.000 2.454 228 Q HA 0.052 4.391 4.340 -0.000 0.000 0.247 228 Q C 0.428 176.505 176.000 0.128 0.000 1.028 228 Q CA -0.106 55.763 55.803 0.111 0.000 0.910 228 Q CB 0.472 29.267 28.738 0.095 0.000 1.276 228 Q HN 0.454 nan 8.270 nan 0.000 0.489 229 N N 1.258 120.051 118.700 0.155 0.000 2.244 229 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 229 N C 1.401 177.051 175.510 0.234 0.000 1.016 229 N CA 0.876 54.051 53.050 0.209 0.000 0.866 229 N CB 0.068 38.705 38.487 0.249 0.000 0.980 229 N HN 0.556 nan 8.380 nan 0.000 0.430 230 E N 0.557 120.826 120.200 0.116 0.000 2.077 230 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 230 E C 1.483 178.134 176.600 0.086 0.000 0.989 230 E CA 1.462 57.894 56.400 0.054 0.000 0.800 230 E CB -0.505 29.212 29.700 0.028 0.000 0.746 230 E HN 0.202 nan 8.360 nan 0.000 0.452 231 T N 1.017 115.627 114.554 0.094 0.000 2.720 231 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 231 T C 1.682 176.396 174.700 0.024 0.000 1.037 231 T CA 1.325 63.468 62.100 0.073 0.000 1.144 231 T CB -0.382 68.546 68.868 0.101 0.000 0.864 231 T HN 0.178 nan 8.240 nan 0.000 0.444 232 L N 0.485 121.745 121.223 0.062 0.000 2.027 232 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 232 L C 2.205 179.047 176.870 -0.046 0.000 1.074 232 L CA 1.946 56.788 54.840 0.003 0.000 0.745 232 L CB -0.748 41.319 42.059 0.015 0.000 0.898 232 L HN 0.246 nan 8.230 nan 0.000 0.433 233 H N -0.665 118.357 119.070 -0.079 0.000 2.319 233 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 233 H C 2.205 177.412 175.328 -0.202 0.000 1.092 233 H CA 2.302 58.289 56.048 -0.102 0.000 1.302 233 H CB -0.361 29.361 29.762 -0.066 0.000 1.373 233 H HN 0.282 nan 8.280 nan 0.000 0.497 234 L N -0.306 120.829 121.223 -0.146 0.000 1.989 234 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 234 L C 2.753 179.072 176.870 -0.918 0.000 1.071 234 L CA 1.088 55.621 54.840 -0.512 0.000 0.749 234 L CB -0.660 41.115 42.059 -0.474 0.000 0.890 234 L HN 0.364 nan 8.230 nan 0.000 0.431 235 A N -0.402 122.069 122.820 -0.582 0.000 1.948 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 235 A C 2.295 179.726 177.584 -0.256 0.000 1.177 235 A CA 2.026 53.810 52.037 -0.422 0.000 0.636 235 A CB -0.855 18.041 19.000 -0.174 0.000 0.815 235 A HN 0.246 nan 8.150 nan 0.000 0.449 236 V N 1.237 121.037 119.914 -0.191 0.000 2.427 236 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 236 V C 2.517 178.578 176.094 -0.055 0.000 1.051 236 V CA 1.950 64.199 62.300 -0.085 0.000 1.048 236 V CB -0.994 30.778 31.823 -0.084 0.000 0.666 236 V HN 0.807 nan 8.190 nan 0.000 0.456 237 N N 0.117 118.743 118.700 -0.124 0.000 2.084 237 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 237 N C 1.992 177.548 175.510 0.077 0.000 1.030 237 N CA 1.911 54.938 53.050 -0.039 0.000 0.849 237 N CB -0.218 38.220 38.487 -0.081 0.000 1.012 237 N HN 0.464 nan 8.380 nan 0.000 0.423 238 Y N 1.516 121.794 120.300 -0.037 0.000 2.145 238 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 238 Y C 2.600 178.496 175.900 -0.008 0.000 1.145 238 Y CA 0.261 58.334 58.100 -0.045 0.000 1.148 238 Y CB -0.966 37.441 38.460 -0.089 0.000 0.981 238 Y HN 0.045 nan 8.280 nan 0.000 0.507 239 I N 0.110 120.763 120.570 0.139 0.000 2.099 239 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 239 I C 2.116 178.288 176.117 0.092 0.000 1.066 239 I CA 1.817 63.178 61.300 0.102 0.000 1.324 239 I CB -0.401 37.646 38.000 0.077 0.000 1.037 239 I HN 0.124 nan 8.210 nan 0.000 0.401 240 D N 0.489 120.928 120.400 0.065 0.000 2.149 240 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 240 D C 2.354 178.532 176.300 -0.203 0.000 0.990 240 D CA 1.258 55.244 54.000 -0.023 0.000 0.839 240 D CB -0.229 40.651 40.800 0.133 0.000 0.948 240 D HN 0.297 nan 8.370 nan 0.000 0.460 241 R N -0.643 119.831 120.500 -0.043 0.000 2.092 241 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 241 R C 2.223 178.474 176.300 -0.082 0.000 1.119 241 R CA 0.570 56.636 56.100 -0.058 0.000 0.970 241 R CB -0.327 29.988 30.300 0.024 0.000 0.864 241 R HN 0.164 nan 8.270 nan 0.000 0.440 242 F N 1.046 120.912 119.950 -0.141 0.000 2.146 242 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 242 F C 1.662 177.353 175.800 -0.183 0.000 1.096 242 F CA 1.295 59.217 58.000 -0.130 0.000 1.275 242 F CB 0.041 38.990 39.000 -0.085 0.000 1.008 242 F HN -0.109 nan 8.300 nan 0.000 0.480 243 L N -0.869 120.293 121.223 -0.103 0.000 2.376 243 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 243 L C 2.194 178.714 176.870 -0.583 0.000 1.133 243 L CA 0.629 55.315 54.840 -0.258 0.000 0.816 243 L CB -0.712 41.270 42.059 -0.129 0.000 0.933 243 L HN 0.034 nan 8.230 nan 0.000 0.449 244 S N -0.682 114.599 115.700 -0.698 0.000 2.515 244 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 244 S C 1.812 176.268 174.600 -0.240 0.000 0.987 244 S CA 1.219 59.124 58.200 -0.492 0.000 0.936 244 S CB 0.077 63.074 63.200 -0.339 0.000 0.766 244 S HN 0.631 nan 8.310 nan 0.000 0.528 245 S N -1.131 114.397 115.700 -0.286 0.000 2.653 245 S HA 0.398 4.868 4.470 -0.000 0.000 0.259 245 S C 0.196 174.621 174.600 -0.292 0.000 1.076 245 S CA -0.433 57.621 58.200 -0.243 0.000 1.051 245 S CB 0.289 63.352 63.200 -0.229 0.000 0.994 245 S HN 0.125 nan 8.310 nan 0.000 0.552 246 M N 2.461 121.799 119.600 -0.437 0.000 2.268 246 M HA 0.501 4.981 4.480 -0.000 0.000 0.344 246 M C -0.276 175.913 176.300 -0.185 0.000 1.106 246 M CA -0.265 54.780 55.300 -0.425 0.000 1.010 246 M CB 1.376 33.401 32.600 -0.958 0.000 1.649 246 M HN 0.175 nan 8.290 nan 0.000 0.443 247 S N 2.534 118.181 115.700 -0.089 0.000 2.528 247 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 247 S C -0.611 174.013 174.600 0.039 0.000 1.297 247 S CA -0.473 57.722 58.200 -0.008 0.000 1.052 247 S CB 0.194 63.391 63.200 -0.004 0.000 0.917 247 S HN 0.488 nan 8.310 nan 0.000 0.492 248 V N 6.327 126.288 119.914 0.078 0.000 2.577 248 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 248 V C -0.581 175.563 176.094 0.083 0.000 1.042 248 V CA -1.001 61.363 62.300 0.106 0.000 0.872 248 V CB 1.627 33.549 31.823 0.164 0.000 0.998 248 V HN 0.691 nan 8.190 nan 0.000 0.423 249 L N 4.638 125.903 121.223 0.070 0.000 2.436 249 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 249 L C 1.996 178.904 176.870 0.064 0.000 1.168 249 L CA 0.171 55.045 54.840 0.058 0.000 0.815 249 L CB 0.663 42.751 42.059 0.048 0.000 1.109 249 L HN 0.832 nan 8.230 nan 0.000 0.462 250 R N 1.439 121.972 120.500 0.054 0.000 2.133 250 R HA -0.154 4.185 4.340 -0.000 0.000 0.247 250 R C 1.337 177.673 176.300 0.060 0.000 1.151 250 R CA 1.674 57.805 56.100 0.052 0.000 0.971 250 R CB -0.862 29.459 30.300 0.035 0.000 0.866 250 R HN 0.757 nan 8.270 nan 0.000 0.447 251 G N 0.566 109.404 108.800 0.064 0.000 2.679 251 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.212 251 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.212 251 G C 0.992 176.002 174.900 0.184 0.000 1.137 251 G CA 0.277 45.431 45.100 0.090 0.000 0.787 251 G HN 0.394 nan 8.290 nan 0.000 0.534 252 K N -0.821 119.657 120.400 0.129 0.000 2.355 252 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 252 K C 1.839 178.455 176.600 0.026 0.000 1.039 252 K CA -0.435 55.899 56.287 0.078 0.000 1.075 252 K CB 0.269 32.792 32.500 0.039 0.000 0.870 252 K HN 0.156 nan 8.250 nan 0.000 0.540 253 L N 2.215 123.483 121.223 0.075 0.000 2.012 253 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 253 L C 2.381 179.289 176.870 0.065 0.000 1.073 253 L CA 1.927 56.809 54.840 0.069 0.000 0.748 253 L CB -0.355 41.755 42.059 0.085 0.000 0.891 253 L HN 0.203 nan 8.230 nan 0.000 0.431 254 Q N -1.374 118.486 119.800 0.100 0.000 2.226 254 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 254 Q C 2.154 178.211 176.000 0.095 0.000 0.975 254 Q CA 1.495 57.364 55.803 0.110 0.000 0.866 254 Q CB -0.162 28.584 28.738 0.014 0.000 0.915 254 Q HN 0.500 nan 8.270 nan 0.000 0.440 255 L N -0.205 120.906 121.223 -0.185 0.000 2.056 255 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 255 L C 2.067 178.755 176.870 -0.304 0.000 1.078 255 L CA 1.375 55.856 54.840 -0.598 0.000 0.749 255 L CB -0.571 40.864 42.059 -1.041 0.000 0.901 255 L HN 0.089 nan 8.230 nan 0.000 0.433 256 V N -0.085 119.690 119.914 -0.232 0.000 2.343 256 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 256 V C 2.611 178.611 176.094 -0.157 0.000 1.051 256 V CA 1.689 63.816 62.300 -0.289 0.000 1.036 256 V CB -1.617 30.049 31.823 -0.262 0.000 0.654 256 V HN 0.601 nan 8.190 nan 0.000 0.451 257 G N -0.204 108.596 108.800 -0.001 0.000 2.418 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G C 1.693 176.645 174.900 0.088 0.000 1.158 257 G CA 1.580 46.746 45.100 0.110 0.000 0.771 257 G HN 0.480 nan 8.290 nan 0.000 0.545 258 T N 1.649 116.285 114.554 0.136 0.000 2.777 258 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 258 T C 2.809 177.367 174.700 -0.236 0.000 1.040 258 T CA 1.438 63.574 62.100 0.060 0.000 1.141 258 T CB -0.342 68.655 68.868 0.215 0.000 0.868 258 T HN 0.369 nan 8.240 nan 0.000 0.444 259 A N 1.566 124.256 122.820 -0.216 0.000 1.902 259 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 259 A C 2.663 180.102 177.584 -0.242 0.000 1.181 259 A CA 1.781 53.660 52.037 -0.263 0.000 0.623 259 A CB -1.137 17.698 19.000 -0.275 0.000 0.818 259 A HN 0.503 nan 8.150 nan 0.000 0.443 260 A N -1.302 121.416 122.820 -0.170 0.000 1.933 260 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 260 A C 2.158 179.724 177.584 -0.029 0.000 1.175 260 A CA 2.180 54.203 52.037 -0.024 0.000 0.628 260 A CB -0.445 18.568 19.000 0.021 0.000 0.814 260 A HN 0.497 nan 8.150 nan 0.000 0.444 261 M N -0.926 118.576 119.600 -0.164 0.000 2.175 261 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 261 M C 1.825 177.922 176.300 -0.338 0.000 1.063 261 M CA 1.218 56.405 55.300 -0.188 0.000 1.119 261 M CB -0.534 31.982 32.600 -0.141 0.000 1.377 261 M HN 0.377 nan 8.290 nan 0.000 0.415 262 L N -0.305 120.502 121.223 -0.692 0.000 2.017 262 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 262 L C 2.006 178.764 176.870 -0.186 0.000 1.073 262 L CA 1.903 56.343 54.840 -0.666 0.000 0.745 262 L CB -0.837 40.826 42.059 -0.661 0.000 0.894 262 L HN 0.374 nan 8.230 nan 0.000 0.432 263 L N -0.602 120.548 121.223 -0.121 0.000 2.046 263 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 263 L C 2.657 179.632 176.870 0.176 0.000 1.077 263 L CA 1.250 56.087 54.840 -0.004 0.000 0.747 263 L CB -0.876 41.129 42.059 -0.090 0.000 0.896 263 L HN 0.396 nan 8.230 nan 0.000 0.432 264 A N -0.921 122.043 122.820 0.240 0.000 1.930 264 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 264 A C 2.490 180.200 177.584 0.211 0.000 1.175 264 A CA 1.960 54.141 52.037 0.240 0.000 0.627 264 A CB -0.496 18.513 19.000 0.016 0.000 0.815 264 A HN 0.375 nan 8.150 nan 0.000 0.443 265 S N -0.260 115.530 115.700 0.150 0.000 2.355 265 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 265 S C 1.956 176.646 174.600 0.150 0.000 1.031 265 S CA 1.570 59.870 58.200 0.166 0.000 0.993 265 S CB -0.224 63.114 63.200 0.230 0.000 0.859 265 S HN 0.621 nan 8.310 nan 0.000 0.453 266 K N 0.125 120.607 120.400 0.138 0.000 2.063 266 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 266 K C 1.868 178.542 176.600 0.124 0.000 1.048 266 K CA 1.470 57.824 56.287 0.112 0.000 0.928 266 K CB -0.259 32.296 32.500 0.091 0.000 0.713 266 K HN 0.346 nan 8.250 nan 0.000 0.442 267 F N 1.508 121.489 119.950 0.051 0.000 2.128 267 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 267 F C 2.248 178.073 175.800 0.042 0.000 1.100 267 F CA 1.446 59.479 58.000 0.056 0.000 1.260 267 F CB 0.160 39.220 39.000 0.101 0.000 1.009 267 F HN -0.085 nan 8.300 nan 0.000 0.476 268 E N 0.135 120.480 120.200 0.242 0.000 2.216 268 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 268 E C 0.340 176.955 176.600 0.024 0.000 0.973 268 E CA 0.248 56.724 56.400 0.127 0.000 0.851 268 E CB -0.090 29.756 29.700 0.244 0.000 0.804 268 E HN 0.216 nan 8.360 nan 0.000 0.477 269 E N 0.329 120.556 120.200 0.045 0.000 2.343 269 E HA 0.086 4.436 4.350 -0.000 0.000 0.269 269 E C 1.273 177.827 176.600 -0.077 0.000 1.047 269 E CA -0.095 56.314 56.400 0.015 0.000 0.874 269 E CB 1.119 30.866 29.700 0.079 0.000 1.033 269 E HN 0.189 nan 8.360 nan 0.000 0.409 270 I N 0.977 121.441 120.570 -0.177 0.000 2.163 270 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 270 I C 0.269 176.111 176.117 -0.458 0.000 1.081 270 I CA 1.215 62.261 61.300 -0.424 0.000 1.353 270 I CB 0.017 37.573 38.000 -0.740 0.000 1.054 270 I HN 0.379 nan 8.210 nan 0.000 0.407 271 Y N 2.036 122.349 120.300 0.022 0.000 2.575 271 Y HA 0.396 4.946 4.550 0.000 0.000 0.326 271 Y C -2.329 173.593 175.900 0.037 0.000 0.979 271 Y CA -3.284 54.831 58.100 0.025 0.000 1.286 271 Y CB -0.207 38.266 38.460 0.021 0.000 1.093 271 Y HN -0.020 nan 8.280 nan 0.000 0.501 272 P HA 0.277 nan 4.420 nan 0.000 0.284 272 P C -2.674 174.696 177.300 0.116 0.000 1.253 272 P CA -1.730 61.458 63.100 0.145 0.000 0.800 272 P CB 1.309 33.090 31.700 0.136 0.000 0.961 273 P HA 0.050 nan 4.420 nan 0.000 0.268 273 P C 0.274 177.566 177.300 -0.013 0.000 1.205 273 P CA 0.109 63.106 63.100 -0.172 0.000 0.771 273 P CB 0.372 31.611 31.700 -0.768 0.000 0.858 274 E N 1.594 121.773 120.200 -0.034 0.000 2.392 274 E HA 0.024 4.374 4.350 -0.000 0.000 0.259 274 E C 0.483 177.162 176.600 0.131 0.000 1.108 274 E CA -0.697 55.739 56.400 0.061 0.000 0.916 274 E CB 0.417 30.138 29.700 0.035 0.000 0.989 274 E HN 0.073 nan 8.360 nan 0.000 0.432 275 V N 1.928 121.949 119.914 0.178 0.000 2.380 275 V HA -0.338 3.782 4.120 -0.000 0.000 0.251 275 V C 2.412 178.623 176.094 0.195 0.000 1.063 275 V CA 2.482 64.916 62.300 0.224 0.000 1.055 275 V CB -1.228 30.676 31.823 0.136 0.000 0.657 275 V HN 0.851 nan 8.190 nan 0.000 0.455 276 A N -0.216 122.677 122.820 0.122 0.000 1.933 276 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 276 A C 2.198 179.860 177.584 0.130 0.000 1.175 276 A CA 1.917 54.023 52.037 0.115 0.000 0.628 276 A CB -0.446 18.596 19.000 0.070 0.000 0.814 276 A HN 0.646 nan 8.150 nan 0.000 0.444 277 E N -1.289 118.931 120.200 0.032 0.000 2.106 277 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 277 E C 1.575 178.138 176.600 -0.062 0.000 0.984 277 E CA 1.151 57.521 56.400 -0.051 0.000 0.806 277 E CB -0.256 29.216 29.700 -0.379 0.000 0.750 277 E HN 0.689 nan 8.360 nan 0.000 0.458 278 F N 0.199 120.168 119.950 0.032 0.000 2.206 278 F HA -0.143 4.384 4.527 0.000 0.000 0.298 278 F C 2.204 178.119 175.800 0.191 0.000 1.090 278 F CA 0.595 58.645 58.000 0.083 0.000 1.323 278 F CB -0.379 38.642 39.000 0.035 0.000 1.028 278 F HN -0.124 nan 8.300 nan 0.000 0.492 279 V N -0.772 119.344 119.914 0.337 0.000 2.307 279 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 279 V C 2.099 178.353 176.094 0.266 0.000 1.045 279 V CA 1.904 64.375 62.300 0.286 0.000 1.024 279 V CB -0.944 31.014 31.823 0.225 0.000 0.651 279 V HN 0.387 nan 8.190 nan 0.000 0.449 280 Y N 0.767 121.162 120.300 0.159 0.000 2.053 280 Y HA -0.286 4.264 4.550 -0.000 0.000 0.277 280 Y C 2.177 178.191 175.900 0.191 0.000 1.159 280 Y CA 1.907 60.092 58.100 0.142 0.000 1.125 280 Y CB -0.571 37.963 38.460 0.124 0.000 0.969 280 Y HN 0.211 nan 8.280 nan 0.000 0.492 281 I N 0.739 121.329 120.570 0.034 0.000 2.623 281 I HA -0.233 3.937 4.170 -0.000 0.000 0.261 281 I C 2.041 178.313 176.117 0.259 0.000 1.204 281 I CA 2.123 63.464 61.300 0.069 0.000 1.444 281 I CB -0.725 37.484 38.000 0.349 0.000 1.094 281 I HN 0.573 nan 8.210 nan 0.000 0.451 282 T N -3.539 111.152 114.554 0.228 0.000 3.188 282 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 282 T C 0.900 175.552 174.700 -0.080 0.000 1.077 282 T CA 0.312 62.476 62.100 0.106 0.000 0.967 282 T CB -0.384 68.585 68.868 0.169 0.000 1.006 282 T HN 0.332 nan 8.240 nan 0.000 0.552 283 D N 1.912 122.246 120.400 -0.110 0.000 2.772 283 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 283 D C -0.408 175.844 176.300 -0.080 0.000 1.143 283 D CA 1.147 55.066 54.000 -0.135 0.000 0.700 283 D CB -2.194 38.529 40.800 -0.129 0.000 1.076 283 D HN 0.767 nan 8.370 nan 0.000 0.430 284 D N -2.268 118.116 120.400 -0.026 0.000 2.699 284 D HA -0.195 4.445 4.640 -0.000 0.000 0.239 284 D C 1.027 177.283 176.300 -0.074 0.000 1.136 284 D CA 1.276 55.282 54.000 0.010 0.000 0.668 284 D CB -1.124 39.704 40.800 0.046 0.000 1.060 284 D HN 0.409 nan 8.370 nan 0.000 0.429 285 T N -1.537 112.905 114.554 -0.187 0.000 2.896 285 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 285 T C 0.584 174.988 174.700 -0.492 0.000 1.050 285 T CA 1.088 62.920 62.100 -0.446 0.000 1.140 285 T CB 0.073 68.463 68.868 -0.797 0.000 0.877 285 T HN 0.322 nan 8.240 nan 0.000 0.457 286 Y N 0.718 121.029 120.300 0.018 0.000 2.630 286 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 286 Y C 0.730 176.656 175.900 0.042 0.000 1.051 286 Y CA -1.722 56.393 58.100 0.024 0.000 1.121 286 Y CB 0.685 39.160 38.460 0.025 0.000 1.299 286 Y HN -0.108 nan 8.280 nan 0.000 0.498 287 T N -2.862 111.821 114.554 0.215 0.000 2.912 287 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 287 T C 0.857 175.634 174.700 0.128 0.000 0.989 287 T CA -0.818 61.364 62.100 0.138 0.000 0.995 287 T CB 1.574 70.499 68.868 0.096 0.000 1.077 287 T HN 0.681 nan 8.240 nan 0.000 0.531 288 K N 0.183 120.645 120.400 0.104 0.000 2.032 288 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 288 K C 2.250 178.889 176.600 0.064 0.000 1.048 288 K CA 1.356 57.697 56.287 0.091 0.000 0.927 288 K CB -0.173 32.376 32.500 0.081 0.000 0.712 288 K HN 0.520 nan 8.250 nan 0.000 0.441 289 K N 0.819 121.252 120.400 0.055 0.000 2.063 289 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 289 K C 2.039 178.653 176.600 0.024 0.000 1.048 289 K CA 1.626 57.935 56.287 0.037 0.000 0.928 289 K CB 0.026 32.546 32.500 0.034 0.000 0.713 289 K HN 0.202 nan 8.250 nan 0.000 0.442 290 Q N -0.582 119.238 119.800 0.033 0.000 2.084 290 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 290 Q C 1.975 177.946 176.000 -0.048 0.000 0.978 290 Q CA 1.602 57.407 55.803 0.004 0.000 0.844 290 Q CB -0.047 28.720 28.738 0.049 0.000 0.898 290 Q HN 0.102 nan 8.270 nan 0.000 0.426 291 V N 1.076 120.977 119.914 -0.022 0.000 2.407 291 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 291 V C 2.105 178.162 176.094 -0.062 0.000 1.055 291 V CA 1.500 63.765 62.300 -0.058 0.000 1.049 291 V CB -0.464 31.366 31.823 0.012 0.000 0.662 291 V HN 0.347 nan 8.190 nan 0.000 0.455 292 L N -0.599 120.613 121.223 -0.019 0.000 2.109 292 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 292 L C 2.752 179.627 176.870 0.008 0.000 1.086 292 L CA 1.383 56.221 54.840 -0.004 0.000 0.760 292 L CB -0.574 41.499 42.059 0.024 0.000 0.910 292 L HN 0.247 nan 8.230 nan 0.000 0.437 293 R N -0.611 119.884 120.500 -0.009 0.000 2.092 293 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 293 R C 2.195 178.480 176.300 -0.025 0.000 1.119 293 R CA 1.274 57.362 56.100 -0.019 0.000 0.970 293 R CB -0.412 29.855 30.300 -0.054 0.000 0.864 293 R HN 0.181 nan 8.270 nan 0.000 0.440 294 M N 1.651 121.203 119.600 -0.080 0.000 2.117 294 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 294 M C 2.053 178.267 176.300 -0.142 0.000 1.065 294 M CA 1.689 56.905 55.300 -0.140 0.000 1.114 294 M CB -0.275 32.188 32.600 -0.228 0.000 1.361 294 M HN 0.118 nan 8.290 nan 0.000 0.408 295 E N -1.473 118.656 120.200 -0.119 0.000 2.085 295 E HA -0.328 4.021 4.350 -0.000 0.000 0.194 295 E C 2.068 178.610 176.600 -0.096 0.000 0.994 295 E CA 1.893 58.211 56.400 -0.137 0.000 0.801 295 E CB -0.445 29.189 29.700 -0.111 0.000 0.743 295 E HN 0.809 nan 8.360 nan 0.000 0.453 296 H N -0.607 118.392 119.070 -0.118 0.000 2.352 296 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 296 H C 2.157 177.439 175.328 -0.076 0.000 1.097 296 H CA 1.581 57.579 56.048 -0.083 0.000 1.311 296 H CB 0.012 29.753 29.762 -0.034 0.000 1.377 296 H HN 0.228 nan 8.280 nan 0.000 0.504 297 L N 0.065 121.386 121.223 0.163 0.000 2.027 297 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 297 L C 2.351 179.318 176.870 0.161 0.000 1.074 297 L CA 1.173 56.111 54.840 0.164 0.000 0.745 297 L CB -0.609 41.532 42.059 0.137 0.000 0.898 297 L HN 0.243 nan 8.230 nan 0.000 0.433 298 V N -0.460 119.442 119.914 -0.019 0.000 2.343 298 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 298 V C 2.563 178.589 176.094 -0.113 0.000 1.051 298 V CA 1.942 64.209 62.300 -0.055 0.000 1.036 298 V CB -0.591 31.045 31.823 -0.312 0.000 0.654 298 V HN 0.405 nan 8.190 nan 0.000 0.451 299 L N -0.159 120.898 121.223 -0.276 0.000 2.042 299 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 299 L C 2.633 179.324 176.870 -0.299 0.000 1.076 299 L CA 2.013 56.537 54.840 -0.527 0.000 0.749 299 L CB -0.620 40.904 42.059 -0.892 0.000 0.893 299 L HN 0.326 nan 8.230 nan 0.000 0.432 300 K N 0.132 120.468 120.400 -0.108 0.000 2.025 300 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 300 K C 2.004 178.619 176.600 0.025 0.000 1.049 300 K CA 1.523 57.825 56.287 0.024 0.000 0.933 300 K CB 0.011 32.573 32.500 0.104 0.000 0.714 300 K HN 0.097 nan 8.250 nan 0.000 0.438 301 V N 1.809 121.747 119.914 0.040 0.000 2.427 301 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 301 V C 2.125 178.209 176.094 -0.017 0.000 1.051 301 V CA 1.369 63.673 62.300 0.005 0.000 1.048 301 V CB -0.251 31.577 31.823 0.009 0.000 0.666 301 V HN 0.346 nan 8.190 nan 0.000 0.456 302 L N 0.656 121.861 121.223 -0.030 0.000 2.591 302 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 302 L C 1.319 178.163 176.870 -0.044 0.000 1.133 302 L CA 0.856 55.657 54.840 -0.066 0.000 0.880 302 L CB -0.985 40.979 42.059 -0.159 0.000 1.033 302 L HN 0.707 nan 8.230 nan 0.000 0.450 303 T N -3.785 110.768 114.554 -0.001 0.000 3.852 303 T HA -0.324 4.026 4.350 -0.000 0.000 0.361 303 T C 0.436 175.255 174.700 0.197 0.000 0.759 303 T CA 0.647 62.805 62.100 0.097 0.000 1.899 303 T CB -2.755 66.151 68.868 0.064 0.000 1.822 303 T HN 0.337 nan 8.240 nan 0.000 0.778 304 F N -0.905 118.991 119.950 -0.091 0.000 3.021 304 F HA -0.180 4.347 4.527 -0.000 0.000 0.294 304 F C 0.782 176.522 175.800 -0.100 0.000 0.761 304 F CA 1.438 59.378 58.000 -0.101 0.000 1.102 304 F CB -1.337 37.625 39.000 -0.064 0.000 1.380 304 F HN 0.528 nan 8.300 nan 0.000 0.387 305 D N 1.912 122.323 120.400 0.019 0.000 2.551 305 D HA 0.243 4.883 4.640 -0.000 0.000 0.223 305 D C 1.312 177.545 176.300 -0.112 0.000 1.144 305 D CA 0.046 54.041 54.000 -0.009 0.000 1.025 305 D CB 0.038 40.839 40.800 0.002 0.000 1.085 305 D HN 0.367 nan 8.370 nan 0.000 0.506 306 L N 0.290 121.413 121.223 -0.166 0.000 2.554 306 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 306 L C 1.566 178.185 176.870 -0.417 0.000 1.104 306 L CA 0.079 54.706 54.840 -0.355 0.000 0.866 306 L CB 0.185 41.958 42.059 -0.477 0.000 1.047 306 L HN 0.117 nan 8.230 nan 0.000 0.468 307 A N 1.366 124.042 122.820 -0.239 0.000 3.077 307 A HA 0.537 4.857 4.320 -0.000 0.000 0.255 307 A C 0.793 178.329 177.584 -0.081 0.000 1.728 307 A CA -0.145 51.794 52.037 -0.162 0.000 1.383 307 A CB -0.808 18.287 19.000 0.158 0.000 1.097 307 A HN 0.224 nan 8.150 nan 0.000 0.634 308 A N 1.702 124.462 122.820 -0.100 0.000 2.354 308 A HA 0.640 4.960 4.320 -0.000 0.000 0.269 308 A C -2.544 175.006 177.584 -0.058 0.000 1.109 308 A CA -1.379 50.633 52.037 -0.043 0.000 0.800 308 A CB 0.049 19.060 19.000 0.018 0.000 1.045 308 A HN 0.425 nan 8.150 nan 0.000 0.489 309 P HA 0.403 nan 4.420 nan 0.000 0.277 309 P C -0.130 177.174 177.300 0.007 0.000 1.240 309 P CA 0.016 63.077 63.100 -0.064 0.000 0.798 309 P CB 1.229 32.924 31.700 -0.008 0.000 0.979 310 T N -2.678 111.863 114.554 -0.022 0.000 2.865 310 T HA 0.285 4.635 4.350 -0.000 0.000 0.294 310 T C 0.911 175.671 174.700 0.099 0.000 1.119 310 T CA -0.708 61.412 62.100 0.034 0.000 1.007 310 T CB 0.525 69.356 68.868 -0.062 0.000 1.225 310 T HN -0.053 nan 8.240 nan 0.000 0.515 311 V N 1.412 121.394 119.914 0.114 0.000 2.332 311 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 311 V C 2.808 178.846 176.094 -0.093 0.000 1.055 311 V CA 2.534 64.892 62.300 0.098 0.000 1.038 311 V CB -1.230 30.676 31.823 0.139 0.000 0.651 311 V HN 0.997 nan 8.190 nan 0.000 0.450 312 N N 0.052 118.524 118.700 -0.380 0.000 2.104 312 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 312 N C 1.909 177.229 175.510 -0.318 0.000 1.024 312 N CA 1.791 54.574 53.050 -0.446 0.000 0.853 312 N CB -0.182 37.887 38.487 -0.697 0.000 1.008 312 N HN 0.576 nan 8.380 nan 0.000 0.424 313 Q N -1.557 118.063 119.800 -0.300 0.000 2.119 313 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 313 Q C 1.501 177.192 176.000 -0.516 0.000 0.972 313 Q CA 1.162 56.738 55.803 -0.378 0.000 0.847 313 Q CB -0.099 28.384 28.738 -0.425 0.000 0.903 313 Q HN 0.428 nan 8.270 nan 0.000 0.433 314 F N 0.243 119.966 119.950 -0.377 0.000 2.163 314 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 314 F C 1.986 177.194 175.800 -0.988 0.000 1.094 314 F CA 0.798 58.420 58.000 -0.630 0.000 1.290 314 F CB -0.297 38.385 39.000 -0.530 0.000 1.017 314 F HN -0.003 nan 8.300 nan 0.000 0.483 315 L N -0.584 120.305 121.223 -0.556 0.000 2.013 315 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 315 L C 2.388 178.607 176.870 -1.086 0.000 1.073 315 L CA 1.778 56.178 54.840 -0.732 0.000 0.753 315 L CB -1.143 40.574 42.059 -0.571 0.000 0.890 315 L HN 0.154 nan 8.230 nan 0.000 0.432 316 T N -0.949 113.172 114.554 -0.721 0.000 2.759 316 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 316 T C 1.877 176.387 174.700 -0.316 0.000 1.042 316 T CA 1.445 63.278 62.100 -0.446 0.000 1.140 316 T CB -0.150 68.577 68.868 -0.235 0.000 0.864 316 T HN 0.430 nan 8.240 nan 0.000 0.455 317 Q N -0.611 118.972 119.800 -0.361 0.000 2.083 317 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 317 Q C 2.110 178.073 176.000 -0.063 0.000 0.969 317 Q CA 1.118 56.797 55.803 -0.207 0.000 0.838 317 Q CB -0.182 28.451 28.738 -0.176 0.000 0.900 317 Q HN 0.552 nan 8.270 nan 0.000 0.436 318 Y N -0.462 119.663 120.300 -0.292 0.000 2.242 318 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 318 Y C 1.997 177.624 175.900 -0.454 0.000 1.137 318 Y CA 0.195 57.993 58.100 -0.503 0.000 1.181 318 Y CB -0.746 37.323 38.460 -0.652 0.000 0.989 318 Y HN 0.083 nan 8.280 nan 0.000 0.527 319 F N -0.023 119.815 119.950 -0.186 0.000 2.184 319 F HA -0.225 4.303 4.527 0.000 0.000 0.301 319 F C 2.012 177.836 175.800 0.039 0.000 1.076 319 F CA 0.654 58.626 58.000 -0.047 0.000 1.295 319 F CB -1.463 37.570 39.000 0.055 0.000 1.026 319 F HN 0.049 nan 8.300 nan 0.000 0.494 320 L N -0.728 120.644 121.223 0.248 0.000 2.721 320 L HA -0.164 4.175 4.340 -0.000 0.000 0.241 320 L C 1.111 178.002 176.870 0.036 0.000 1.168 320 L CA 0.796 55.722 54.840 0.144 0.000 0.866 320 L CB -0.733 41.378 42.059 0.086 0.000 0.996 320 L HN 0.301 nan 8.230 nan 0.000 0.451 321 H N -1.200 117.881 119.070 0.020 0.000 2.512 321 H HA 0.232 4.787 4.556 -0.000 0.000 0.276 321 H C 0.181 175.584 175.328 0.125 0.000 1.126 321 H CA -0.274 55.782 56.048 0.012 0.000 1.060 321 H CB 0.685 30.384 29.762 -0.106 0.000 1.646 321 H HN 0.404 nan 8.280 nan 0.000 0.571 322 Q N 1.441 121.400 119.800 0.265 0.000 2.352 322 Q HA 0.068 4.408 4.340 -0.000 0.000 0.260 322 Q C -0.297 175.791 176.000 0.147 0.000 0.976 322 Q CA 0.041 56.007 55.803 0.272 0.000 0.881 322 Q CB 0.808 29.691 28.738 0.242 0.000 1.235 322 Q HN 0.325 nan 8.270 nan 0.000 0.419 323 Q N 2.298 122.174 119.800 0.127 0.000 2.788 323 Q HA 0.303 4.642 4.340 -0.000 0.000 0.285 323 Q C -2.270 173.759 176.000 0.049 0.000 1.063 323 Q CA -1.188 54.659 55.803 0.074 0.000 0.958 323 Q CB 0.380 29.161 28.738 0.072 0.000 1.211 323 Q HN 0.386 nan 8.270 nan 0.000 0.478 324 P HA 0.494 nan 4.420 nan 0.000 0.301 324 P C -0.701 176.625 177.300 0.043 0.000 1.309 324 P CA -0.857 62.264 63.100 0.036 0.000 0.782 324 P CB 0.804 32.515 31.700 0.017 0.000 1.282 325 A N 1.313 124.155 122.820 0.037 0.000 2.567 325 A HA 0.123 4.443 4.320 -0.000 0.000 0.240 325 A C 0.440 178.022 177.584 -0.003 0.000 1.053 325 A CA 0.264 52.319 52.037 0.030 0.000 0.755 325 A CB -0.972 18.041 19.000 0.021 0.000 0.978 325 A HN 0.602 nan 8.150 nan 0.000 0.507 326 N N 1.742 120.430 118.700 -0.020 0.000 2.519 326 N HA 0.140 4.880 4.740 -0.000 0.000 0.286 326 N C 0.613 176.060 175.510 -0.106 0.000 1.079 326 N CA -0.058 52.957 53.050 -0.059 0.000 0.878 326 N CB 1.505 39.968 38.487 -0.040 0.000 1.375 326 N HN 0.727 nan 8.380 nan 0.000 0.514 327 C N 2.999 122.217 119.300 -0.136 0.000 2.432 327 C HA 0.153 4.613 4.460 -0.000 0.000 0.282 327 C C 2.151 177.073 174.990 -0.113 0.000 1.388 327 C CA 0.274 59.213 59.018 -0.132 0.000 1.777 327 C CB -0.625 27.030 27.740 -0.142 0.000 1.882 327 C HN 0.710 nan 8.230 nan 0.000 0.520 328 K N 0.855 121.149 120.400 -0.176 0.000 2.116 328 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 328 K C 2.077 178.689 176.600 0.019 0.000 1.052 328 K CA 1.134 57.383 56.287 -0.063 0.000 0.952 328 K CB -0.003 32.440 32.500 -0.096 0.000 0.729 328 K HN 0.451 nan 8.250 nan 0.000 0.446 329 V N 1.864 121.763 119.914 -0.025 0.000 2.307 329 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 329 V C 1.888 177.998 176.094 0.026 0.000 1.045 329 V CA 1.817 64.118 62.300 0.002 0.000 1.024 329 V CB -0.360 31.458 31.823 -0.009 0.000 0.651 329 V HN 0.373 nan 8.190 nan 0.000 0.449 330 E N 0.228 120.331 120.200 -0.162 0.000 2.058 330 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 330 E C 2.380 179.036 176.600 0.093 0.000 0.997 330 E CA 1.762 57.882 56.400 -0.467 0.000 0.801 330 E CB -0.295 28.887 29.700 -0.864 0.000 0.746 330 E HN 0.528 nan 8.360 nan 0.000 0.450 331 S N 1.018 116.840 115.700 0.204 0.000 2.382 331 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 331 S C 1.911 176.696 174.600 0.309 0.000 1.027 331 S CA 0.709 59.151 58.200 0.402 0.000 0.991 331 S CB -0.166 63.345 63.200 0.517 0.000 0.823 331 S HN 0.120 nan 8.310 nan 0.000 0.469 332 L N 1.811 123.155 121.223 0.202 0.000 2.109 332 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 332 L C 2.330 179.271 176.870 0.119 0.000 1.086 332 L CA 1.585 56.506 54.840 0.134 0.000 0.760 332 L CB -1.105 41.006 42.059 0.088 0.000 0.910 332 L HN 0.230 nan 8.230 nan 0.000 0.437 333 A N -0.743 122.197 122.820 0.200 0.000 1.902 333 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 333 A C 2.156 179.859 177.584 0.199 0.000 1.181 333 A CA 2.030 54.225 52.037 0.263 0.000 0.623 333 A CB -0.486 18.868 19.000 0.589 0.000 0.818 333 A HN 0.444 nan 8.150 nan 0.000 0.443 334 M N -1.535 118.230 119.600 0.276 0.000 2.159 334 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 334 M C 2.088 178.324 176.300 -0.107 0.000 1.063 334 M CA 1.122 56.540 55.300 0.198 0.000 1.110 334 M CB -1.564 31.258 32.600 0.370 0.000 1.374 334 M HN 0.555 nan 8.290 nan 0.000 0.411 335 F N 1.525 121.144 119.950 -0.551 0.000 2.102 335 F HA -0.162 4.365 4.527 0.000 0.000 0.298 335 F C 2.025 177.496 175.800 -0.549 0.000 1.105 335 F CA 1.508 58.880 58.000 -1.047 0.000 1.239 335 F CB -0.584 37.835 39.000 -0.968 0.000 0.991 335 F HN 0.009 nan 8.300 nan 0.000 0.474 336 L N 0.056 120.920 121.223 -0.598 0.000 2.046 336 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 336 L C 2.834 179.430 176.870 -0.457 0.000 1.077 336 L CA 1.366 55.837 54.840 -0.616 0.000 0.747 336 L CB -1.629 40.199 42.059 -0.386 0.000 0.896 336 L HN 0.357 nan 8.230 nan 0.000 0.432 337 G N -0.581 108.066 108.800 -0.254 0.000 2.442 337 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 337 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 337 G C 1.460 176.255 174.900 -0.175 0.000 1.141 337 G CA 0.555 45.574 45.100 -0.134 0.000 0.763 337 G HN 0.409 nan 8.290 nan 0.000 0.554 338 E N -0.087 119.967 120.200 -0.243 0.000 2.107 338 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 338 E C 2.574 178.950 176.600 -0.372 0.000 0.982 338 E CA 0.234 56.458 56.400 -0.294 0.000 0.809 338 E CB -0.153 29.429 29.700 -0.196 0.000 0.756 338 E HN 0.383 nan 8.360 nan 0.000 0.459 339 L N 1.199 122.115 121.223 -0.511 0.000 2.127 339 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 339 L C 2.710 179.319 176.870 -0.434 0.000 1.089 339 L CA 1.270 55.814 54.840 -0.492 0.000 0.757 339 L CB -0.583 41.111 42.059 -0.609 0.000 0.899 339 L HN 0.201 nan 8.230 nan 0.000 0.434 340 S N 0.020 115.389 115.700 -0.551 0.000 2.442 340 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 340 S C 1.870 176.304 174.600 -0.276 0.000 1.007 340 S CA 0.792 58.546 58.200 -0.744 0.000 0.965 340 S CB -0.499 62.212 63.200 -0.814 0.000 0.773 340 S HN 0.422 nan 8.310 nan 0.000 0.504 341 L N 0.574 121.660 121.223 -0.228 0.000 2.093 341 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 341 L C 2.532 179.370 176.870 -0.052 0.000 1.085 341 L CA 0.746 55.504 54.840 -0.135 0.000 0.755 341 L CB -0.602 41.320 42.059 -0.229 0.000 0.904 341 L HN 0.296 nan 8.230 nan 0.000 0.435 342 I N -0.360 120.165 120.570 -0.076 0.000 2.226 342 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 342 I C 0.356 176.518 176.117 0.076 0.000 1.100 342 I CA 1.286 62.574 61.300 -0.021 0.000 1.374 342 I CB -0.720 37.205 38.000 -0.125 0.000 1.057 342 I HN 0.225 nan 8.210 nan 0.000 0.413 343 D N 1.417 121.896 120.400 0.133 0.000 2.467 343 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 343 D C 1.194 177.607 176.300 0.189 0.000 1.103 343 D CA 0.018 54.140 54.000 0.203 0.000 0.886 343 D CB 1.805 42.785 40.800 0.300 0.000 1.025 343 D HN 0.026 nan 8.370 nan 0.000 0.514 344 A N 2.589 125.466 122.820 0.096 0.000 1.940 344 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 344 A C 1.027 178.608 177.584 -0.005 0.000 1.176 344 A CA 1.183 53.246 52.037 0.043 0.000 0.631 344 A CB -0.014 18.958 19.000 -0.047 0.000 0.814 344 A HN 0.422 nan 8.150 nan 0.000 0.446 345 D N -1.475 118.907 120.400 -0.030 0.000 2.233 345 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 345 D C -1.825 174.407 176.300 -0.114 0.000 1.074 345 D CA -2.120 51.827 54.000 -0.089 0.000 0.838 345 D CB 1.637 42.387 40.800 -0.083 0.000 1.124 345 D HN 0.070 nan 8.370 nan 0.000 0.475 346 P HA 0.005 nan 4.420 nan 0.000 0.264 346 P C 0.721 177.837 177.300 -0.308 0.000 1.259 346 P CA 0.096 63.004 63.100 -0.320 0.000 0.841 346 P CB 0.213 31.720 31.700 -0.322 0.000 1.232 347 Y N 0.238 120.617 120.300 0.130 0.000 2.298 347 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 347 Y C 2.230 178.197 175.900 0.110 0.000 1.164 347 Y CA 0.649 58.866 58.100 0.195 0.000 1.229 347 Y CB -1.360 37.172 38.460 0.119 0.000 0.977 347 Y HN -0.090 nan 8.280 nan 0.000 0.538 348 L N 0.990 122.273 121.223 0.101 0.000 2.353 348 L HA -0.167 4.172 4.340 -0.000 0.000 0.220 348 L C 2.097 178.950 176.870 -0.028 0.000 1.133 348 L CA 1.652 56.528 54.840 0.060 0.000 0.798 348 L CB -0.894 41.181 42.059 0.027 0.000 0.922 348 L HN 0.385 nan 8.230 nan 0.000 0.445 349 K N -2.658 117.636 120.400 -0.177 0.000 2.444 349 K HA -0.035 4.285 4.320 -0.000 0.000 0.193 349 K C -0.432 175.885 176.600 -0.472 0.000 1.024 349 K CA 0.104 56.178 56.287 -0.356 0.000 1.077 349 K CB 0.013 32.203 32.500 -0.518 0.000 0.833 349 K HN 0.077 nan 8.250 nan 0.000 0.517 350 Y N 0.991 121.295 120.300 0.007 0.000 2.509 350 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 350 Y C 0.074 175.975 175.900 0.002 0.000 1.038 350 Y CA -1.358 56.739 58.100 -0.005 0.000 1.089 350 Y CB 1.308 39.781 38.460 0.022 0.000 1.241 350 Y HN -0.203 nan 8.280 nan 0.000 0.468 351 L N 3.817 125.120 121.223 0.134 0.000 2.418 351 L HA 0.243 4.583 4.340 -0.000 0.000 0.265 351 L C -1.558 175.327 176.870 0.025 0.000 1.143 351 L CA -1.605 53.267 54.840 0.053 0.000 0.809 351 L CB 0.757 42.819 42.059 0.006 0.000 1.124 351 L HN 0.445 nan 8.230 nan 0.000 0.456 352 P HA -0.211 nan 4.420 nan 0.000 0.216 352 P C 1.544 178.749 177.300 -0.158 0.000 1.154 352 P CA 1.594 64.710 63.100 0.027 0.000 0.865 352 P CB 0.156 31.959 31.700 0.172 0.000 0.789 353 S N -1.798 113.559 115.700 -0.570 0.000 2.423 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 353 S C 1.930 176.514 174.600 -0.026 0.000 1.014 353 S CA 1.202 58.947 58.200 -0.758 0.000 0.965 353 S CB -1.538 61.061 63.200 -1.002 0.000 0.785 353 S HN -0.033 nan 8.310 nan 0.000 0.495 354 V N 1.915 121.768 119.914 -0.101 0.000 2.346 354 V HA 0.027 4.147 4.120 -0.000 0.000 0.244 354 V C 2.396 178.402 176.094 -0.146 0.000 1.037 354 V CA 1.354 63.524 62.300 -0.217 0.000 1.029 354 V CB -0.635 31.048 31.823 -0.233 0.000 0.663 354 V HN 0.458 nan 8.190 nan 0.000 0.454 355 I N 0.784 121.314 120.570 -0.066 0.000 2.286 355 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 355 I C 2.618 178.736 176.117 0.001 0.000 1.115 355 I CA 1.514 62.776 61.300 -0.063 0.000 1.392 355 I CB -0.527 37.467 38.000 -0.010 0.000 1.065 355 I HN 0.287 nan 8.210 nan 0.000 0.418 356 A N 0.827 123.703 122.820 0.093 0.000 1.930 356 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 356 A C 2.431 180.296 177.584 0.468 0.000 1.175 356 A CA 1.658 53.834 52.037 0.233 0.000 0.627 356 A CB -1.252 17.851 19.000 0.172 0.000 0.815 356 A HN 0.450 nan 8.150 nan 0.000 0.443 357 G N -0.390 108.640 108.800 0.383 0.000 2.404 357 G HA2 0.026 3.986 3.960 -0.000 0.000 0.215 357 G HA3 0.026 3.986 3.960 -0.000 0.000 0.215 357 G C 1.742 176.593 174.900 -0.081 0.000 1.174 357 G CA 1.318 46.453 45.100 0.059 0.000 0.780 357 G HN 0.756 nan 8.290 nan 0.000 0.537 358 A N 1.050 123.794 122.820 -0.127 0.000 1.933 358 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 358 A C 2.769 180.368 177.584 0.025 0.000 1.175 358 A CA 2.188 54.161 52.037 -0.107 0.000 0.628 358 A CB -0.650 18.244 19.000 -0.177 0.000 0.814 358 A HN 0.729 nan 8.150 nan 0.000 0.444 359 A N -1.258 121.605 122.820 0.072 0.000 1.897 359 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 359 A C 2.017 179.735 177.584 0.224 0.000 1.181 359 A CA 1.489 53.578 52.037 0.086 0.000 0.620 359 A CB -0.656 18.385 19.000 0.069 0.000 0.821 359 A HN 0.627 nan 8.150 nan 0.000 0.443 360 F N 0.353 120.453 119.950 0.251 0.000 2.113 360 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 360 F C 2.218 178.216 175.800 0.330 0.000 1.103 360 F CA 2.188 60.413 58.000 0.375 0.000 1.248 360 F CB -0.729 38.605 39.000 0.557 0.000 0.999 360 F HN 0.496 nan 8.300 nan 0.000 0.475 361 H N -0.205 118.951 119.070 0.143 0.000 2.293 361 H HA -0.156 4.400 4.556 0.000 0.000 0.300 361 H C 2.112 177.437 175.328 -0.006 0.000 1.082 361 H CA 2.309 58.369 56.048 0.020 0.000 1.308 361 H CB -0.718 29.055 29.762 0.018 0.000 1.375 361 H HN 0.289 nan 8.280 nan 0.000 0.495 362 L N 0.548 121.694 121.223 -0.128 0.000 2.042 362 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 362 L C 2.424 179.250 176.870 -0.072 0.000 1.076 362 L CA 2.112 56.878 54.840 -0.122 0.000 0.749 362 L CB -1.417 40.640 42.059 -0.004 0.000 0.893 362 L HN 0.447 nan 8.230 nan 0.000 0.432 363 A N -0.892 121.888 122.820 -0.067 0.000 1.898 363 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 363 A C 2.228 179.762 177.584 -0.083 0.000 1.181 363 A CA 1.718 53.734 52.037 -0.035 0.000 0.620 363 A CB -0.940 18.079 19.000 0.032 0.000 0.819 363 A HN 0.490 nan 8.150 nan 0.000 0.442 364 L N -1.746 119.351 121.223 -0.210 0.000 2.017 364 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 364 L C 2.297 179.079 176.870 -0.146 0.000 1.073 364 L CA 2.362 57.057 54.840 -0.241 0.000 0.745 364 L CB -0.903 40.876 42.059 -0.467 0.000 0.894 364 L HN 0.473 nan 8.230 nan 0.000 0.432 365 Y N 0.386 120.490 120.300 -0.326 0.000 2.145 365 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 365 Y C 2.485 178.300 175.900 -0.141 0.000 1.145 365 Y CA 2.338 60.275 58.100 -0.271 0.000 1.148 365 Y CB -0.878 37.304 38.460 -0.463 0.000 0.981 365 Y HN 0.250 nan 8.280 nan 0.000 0.507 366 T N -0.354 114.134 114.554 -0.110 0.000 2.652 366 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 366 T C 2.052 176.677 174.700 -0.125 0.000 1.039 366 T CA 2.092 64.140 62.100 -0.087 0.000 1.153 366 T CB -0.819 68.130 68.868 0.136 0.000 0.863 366 T HN 0.203 nan 8.240 nan 0.000 0.428 367 V N 1.546 121.408 119.914 -0.085 0.000 2.379 367 V HA -0.088 4.032 4.120 -0.000 0.000 0.245 367 V C 2.780 178.811 176.094 -0.104 0.000 1.044 367 V CA 2.033 64.289 62.300 -0.074 0.000 1.036 367 V CB -0.809 30.988 31.823 -0.043 0.000 0.664 367 V HN 0.753 nan 8.190 nan 0.000 0.453 368 T N -4.164 110.315 114.554 -0.124 0.000 2.971 368 T HA 0.378 4.728 4.350 -0.000 0.000 0.252 368 T C 1.540 176.157 174.700 -0.140 0.000 1.022 368 T CA 1.043 63.080 62.100 -0.106 0.000 0.980 368 T CB 1.027 69.858 68.868 -0.061 0.000 1.044 368 T HN 0.929 nan 8.240 nan 0.000 0.501 369 G N 1.286 109.932 108.800 -0.256 0.000 2.176 369 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 369 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 369 G C -0.099 174.811 174.900 0.017 0.000 0.979 369 G CA 0.228 45.129 45.100 -0.332 0.000 0.641 369 G HN 0.710 nan 8.290 nan 0.000 0.530 370 Q N 0.183 120.015 119.800 0.053 0.000 2.256 370 Q HA 0.715 5.055 4.340 -0.000 0.000 0.232 370 Q C 0.117 176.259 176.000 0.237 0.000 0.965 370 Q CA -0.052 55.833 55.803 0.136 0.000 0.908 370 Q CB 1.317 30.099 28.738 0.072 0.000 1.209 370 Q HN 0.253 nan 8.270 nan 0.000 0.489 371 S N -0.456 115.401 115.700 0.263 0.000 2.726 371 S HA 0.290 4.759 4.470 -0.000 0.000 0.308 371 S C -1.273 173.571 174.600 0.407 0.000 1.115 371 S CA -0.849 57.602 58.200 0.417 0.000 0.965 371 S CB 0.677 64.086 63.200 0.348 0.000 1.145 371 S HN 0.621 nan 8.310 nan 0.000 0.532 372 W N 5.365 126.841 121.300 0.294 0.000 2.589 372 W HA -0.016 4.644 4.660 -0.000 0.000 0.350 372 W C -2.495 174.101 176.519 0.129 0.000 1.201 372 W CA -0.704 56.744 57.345 0.171 0.000 1.225 372 W CB 0.073 29.531 29.460 -0.003 0.000 1.226 372 W HN 0.321 nan 8.180 nan 0.000 0.578 373 P HA -0.106 nan 4.420 nan 0.000 0.271 373 P C 0.360 177.507 177.300 -0.256 0.000 1.216 373 P CA 0.500 63.537 63.100 -0.105 0.000 0.776 373 P CB 0.966 32.656 31.700 -0.017 0.000 0.881 374 E N 2.128 122.274 120.200 -0.090 0.000 2.209 374 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 374 E C 1.607 178.142 176.600 -0.107 0.000 0.993 374 E CA 1.976 58.333 56.400 -0.072 0.000 0.819 374 E CB -1.008 28.688 29.700 -0.006 0.000 0.745 374 E HN 0.396 nan 8.360 nan 0.000 0.477 375 S N 0.513 116.164 115.700 -0.082 0.000 2.399 375 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 375 S C 1.982 176.483 174.600 -0.164 0.000 1.022 375 S CA 1.104 59.292 58.200 -0.019 0.000 0.983 375 S CB -0.563 62.722 63.200 0.141 0.000 0.803 375 S HN 0.357 nan 8.310 nan 0.000 0.480 376 L N 0.284 121.230 121.223 -0.462 0.000 2.418 376 L HA 0.232 4.572 4.340 -0.000 0.000 0.218 376 L C 2.181 178.727 176.870 -0.541 0.000 1.125 376 L CA 0.464 54.795 54.840 -0.848 0.000 0.835 376 L CB -0.308 40.805 42.059 -1.577 0.000 0.953 376 L HN 0.346 nan 8.230 nan 0.000 0.454 377 I N -0.704 119.686 120.570 -0.301 0.000 2.333 377 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 377 I C 2.536 178.633 176.117 -0.033 0.000 1.106 377 I CA 0.846 62.147 61.300 0.002 0.000 1.411 377 I CB -0.179 37.866 38.000 0.076 0.000 1.082 377 I HN 0.185 nan 8.210 nan 0.000 0.420 378 R N 0.847 121.305 120.500 -0.069 0.000 2.096 378 R HA -0.189 4.150 4.340 -0.000 0.000 0.235 378 R C 2.306 178.565 176.300 -0.068 0.000 1.127 378 R CA 1.270 57.344 56.100 -0.043 0.000 0.968 378 R CB -0.302 29.982 30.300 -0.027 0.000 0.861 378 R HN 0.316 nan 8.270 nan 0.000 0.440 379 K N 0.518 120.834 120.400 -0.140 0.000 2.007 379 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 379 K C 2.056 178.514 176.600 -0.237 0.000 1.047 379 K CA 1.931 58.091 56.287 -0.211 0.000 0.937 379 K CB 0.004 32.303 32.500 -0.334 0.000 0.718 379 K HN 0.255 nan 8.250 nan 0.000 0.438 380 T N -3.767 110.646 114.554 -0.235 0.000 3.044 380 T HA 0.175 4.525 4.350 -0.000 0.000 0.255 380 T C 1.390 175.892 174.700 -0.331 0.000 1.073 380 T CA 0.807 62.744 62.100 -0.270 0.000 1.125 380 T CB 0.274 68.957 68.868 -0.309 0.000 0.908 380 T HN 0.444 nan 8.240 nan 0.000 0.480 381 G N 0.583 109.320 108.800 -0.105 0.000 2.179 381 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 381 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 381 G C -0.227 174.765 174.900 0.154 0.000 0.977 381 G CA 0.216 45.317 45.100 0.002 0.000 0.641 381 G HN 0.589 nan 8.290 nan 0.000 0.533 382 Y N 1.458 121.855 120.300 0.161 0.000 2.320 382 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 382 Y C 1.153 177.157 175.900 0.174 0.000 1.190 382 Y CA -0.742 57.421 58.100 0.105 0.000 1.215 382 Y CB 1.425 39.905 38.460 0.033 0.000 1.221 382 Y HN 0.369 nan 8.280 nan 0.000 0.486 383 T N -1.894 112.746 114.554 0.144 0.000 2.858 383 T HA 0.466 4.816 4.350 -0.000 0.000 0.285 383 T C 0.813 175.376 174.700 -0.229 0.000 1.052 383 T CA -0.908 61.227 62.100 0.058 0.000 1.009 383 T CB 0.888 69.790 68.868 0.058 0.000 1.241 383 T HN 0.505 nan 8.240 nan 0.000 0.542 384 L N 0.036 121.118 121.223 -0.234 0.000 2.191 384 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 384 L C 2.819 179.535 176.870 -0.256 0.000 1.103 384 L CA 1.399 56.022 54.840 -0.362 0.000 0.769 384 L CB -0.443 41.413 42.059 -0.337 0.000 0.908 384 L HN 0.775 nan 8.230 nan 0.000 0.438 385 E N 0.300 120.406 120.200 -0.157 0.000 2.072 385 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 385 E C 2.281 178.807 176.600 -0.125 0.000 0.985 385 E CA 1.684 58.016 56.400 -0.113 0.000 0.801 385 E CB -0.055 29.608 29.700 -0.062 0.000 0.750 385 E HN 0.457 nan 8.360 nan 0.000 0.452 386 S N -0.327 115.293 115.700 -0.133 0.000 2.406 386 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 386 S C 2.008 176.452 174.600 -0.260 0.000 1.020 386 S CA 0.846 58.954 58.200 -0.153 0.000 0.965 386 S CB -0.391 62.748 63.200 -0.102 0.000 0.798 386 S HN 0.296 nan 8.310 nan 0.000 0.488 387 L N 0.954 121.966 121.223 -0.352 0.000 2.418 387 L HA 0.153 4.493 4.340 -0.000 0.000 0.218 387 L C 2.623 179.310 176.870 -0.305 0.000 1.125 387 L CA 0.586 55.172 54.840 -0.424 0.000 0.835 387 L CB -0.430 41.270 42.059 -0.598 0.000 0.953 387 L HN 0.317 nan 8.230 nan 0.000 0.454 388 K N 1.156 121.416 120.400 -0.233 0.000 2.032 388 K HA -0.229 4.091 4.320 -0.000 0.000 0.218 388 K C -0.445 176.084 176.600 -0.118 0.000 1.054 388 K CA 2.151 58.341 56.287 -0.162 0.000 0.941 388 K CB -0.873 31.554 32.500 -0.121 0.000 0.720 388 K HN 0.118 nan 8.250 nan 0.000 0.449 389 P HA -0.203 nan 4.420 nan 0.000 0.216 389 P C 1.504 178.759 177.300 -0.076 0.000 1.153 389 P CA 1.242 64.337 63.100 -0.008 0.000 0.858 389 P CB -0.065 31.683 31.700 0.080 0.000 0.789 390 C N -1.489 117.634 119.300 -0.295 0.000 2.446 390 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 390 C C 2.450 177.251 174.990 -0.316 0.000 1.275 390 C CA 0.414 59.005 59.018 -0.712 0.000 1.727 390 C CB -1.977 25.241 27.740 -0.869 0.000 2.010 390 C HN 0.080 nan 8.230 nan 0.000 0.486 391 L N 0.896 121.996 121.223 -0.204 0.000 2.042 391 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 391 L C 2.432 179.310 176.870 0.015 0.000 1.076 391 L CA 2.070 56.859 54.840 -0.085 0.000 0.749 391 L CB -0.891 41.105 42.059 -0.105 0.000 0.893 391 L HN 0.261 nan 8.230 nan 0.000 0.432 392 M N -1.128 118.474 119.600 0.003 0.000 2.086 392 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 392 M C 1.975 178.319 176.300 0.072 0.000 1.067 392 M CA 1.396 56.730 55.300 0.057 0.000 1.116 392 M CB -1.488 31.127 32.600 0.026 0.000 1.348 392 M HN 0.185 nan 8.290 nan 0.000 0.407 393 D N 0.348 120.771 120.400 0.037 0.000 2.084 393 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 393 D C 2.134 178.536 176.300 0.170 0.000 0.990 393 D CA 1.005 55.038 54.000 0.056 0.000 0.826 393 D CB -0.379 40.407 40.800 -0.024 0.000 0.971 393 D HN 0.178 nan 8.370 nan 0.000 0.453 394 L N 0.412 121.749 121.223 0.190 0.000 2.083 394 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 394 L C 2.221 179.231 176.870 0.233 0.000 1.083 394 L CA 1.757 56.714 54.840 0.195 0.000 0.752 394 L CB -0.601 41.490 42.059 0.054 0.000 0.899 394 L HN 0.228 nan 8.230 nan 0.000 0.433 395 H N -1.835 117.305 119.070 0.116 0.000 2.353 395 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 395 H C 2.056 177.474 175.328 0.150 0.000 1.090 395 H CA 1.270 57.413 56.048 0.158 0.000 1.327 395 H CB 0.465 30.290 29.762 0.106 0.000 1.383 395 H HN 0.330 nan 8.280 nan 0.000 0.508 396 Q N -0.064 119.775 119.800 0.065 0.000 2.084 396 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 396 Q C 2.405 178.452 176.000 0.080 0.000 0.978 396 Q CA 1.936 57.733 55.803 -0.010 0.000 0.844 396 Q CB -0.554 28.189 28.738 0.008 0.000 0.898 396 Q HN 0.410 nan 8.270 nan 0.000 0.426 397 T N 0.027 114.677 114.554 0.161 0.000 2.708 397 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 397 T C 1.339 176.161 174.700 0.204 0.000 1.037 397 T CA 1.331 63.541 62.100 0.184 0.000 1.146 397 T CB -0.468 68.523 68.868 0.206 0.000 0.865 397 T HN 0.281 nan 8.240 nan 0.000 0.435 398 Y N 1.841 122.176 120.300 0.060 0.000 2.145 398 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 398 Y C 2.057 178.018 175.900 0.102 0.000 1.145 398 Y CA 0.742 58.896 58.100 0.090 0.000 1.148 398 Y CB -0.938 37.615 38.460 0.156 0.000 0.981 398 Y HN 0.169 nan 8.280 nan 0.000 0.507 399 L N -0.093 121.187 121.223 0.094 0.000 2.017 399 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 399 L C 2.180 179.054 176.870 0.007 0.000 1.073 399 L CA 1.919 56.720 54.840 -0.064 0.000 0.745 399 L CB -0.453 41.505 42.059 -0.168 0.000 0.894 399 L HN 0.082 nan 8.230 nan 0.000 0.432 400 K N -0.175 120.258 120.400 0.055 0.000 2.487 400 K HA 0.109 4.429 4.320 -0.000 0.000 0.192 400 K C 2.021 178.702 176.600 0.134 0.000 1.027 400 K CA 0.506 56.838 56.287 0.074 0.000 1.054 400 K CB 0.013 32.553 32.500 0.067 0.000 0.824 400 K HN 0.209 nan 8.250 nan 0.000 0.510 401 A N 2.674 125.599 122.820 0.175 0.000 1.958 401 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 401 A C -0.520 177.182 177.584 0.198 0.000 1.178 401 A CA 1.428 53.592 52.037 0.212 0.000 0.642 401 A CB -1.284 17.887 19.000 0.286 0.000 0.816 401 A HN 0.183 nan 8.150 nan 0.000 0.453 402 P HA -0.047 nan 4.420 nan 0.000 0.226 402 P C 0.826 178.192 177.300 0.110 0.000 1.153 402 P CA 1.030 64.204 63.100 0.124 0.000 0.777 402 P CB 0.085 31.836 31.700 0.086 0.000 0.794 403 Q N -2.751 117.113 119.800 0.108 0.000 2.319 403 Q HA 0.064 4.403 4.340 -0.000 0.000 0.202 403 Q C 0.338 176.394 176.000 0.092 0.000 0.896 403 Q CA 0.009 55.859 55.803 0.079 0.000 0.942 403 Q CB -0.667 28.098 28.738 0.045 0.000 1.083 403 Q HN 0.405 nan 8.270 nan 0.000 0.510 404 H N -0.499 118.605 119.070 0.055 0.000 2.848 404 H HA 0.206 4.762 4.556 -0.000 0.000 0.341 404 H C 1.099 176.458 175.328 0.051 0.000 1.060 404 H CA 0.290 56.370 56.048 0.053 0.000 1.444 404 H CB 1.090 30.888 29.762 0.060 0.000 1.446 404 H HN 0.230 nan 8.280 nan 0.000 0.583 405 A N 3.761 126.614 122.820 0.056 0.000 2.024 405 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 405 A C 0.799 178.517 177.584 0.223 0.000 1.164 405 A CA 1.122 53.226 52.037 0.111 0.000 0.643 405 A CB -0.084 18.931 19.000 0.025 0.000 0.806 405 A HN 0.745 nan 8.150 nan 0.000 0.451 406 Q N -0.321 119.744 119.800 0.442 0.000 2.314 406 Q HA 0.447 4.787 4.340 -0.000 0.000 0.259 406 Q C 0.098 176.183 176.000 0.141 0.000 0.951 406 Q CA -0.046 55.899 55.803 0.237 0.000 0.909 406 Q CB 1.461 30.300 28.738 0.169 0.000 1.236 406 Q HN 0.344 nan 8.270 nan 0.000 0.444 407 Q N 0.573 120.442 119.800 0.116 0.000 2.164 407 Q HA 0.187 4.527 4.340 -0.000 0.000 0.226 407 Q C 0.583 176.645 176.000 0.104 0.000 0.813 407 Q CA 0.070 55.938 55.803 0.109 0.000 0.978 407 Q CB 0.982 29.787 28.738 0.111 0.000 1.149 407 Q HN 0.553 nan 8.270 nan 0.000 0.489 408 S N 0.980 116.735 115.700 0.093 0.000 2.399 408 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 408 S C 1.920 176.590 174.600 0.117 0.000 1.022 408 S CA 0.903 59.158 58.200 0.092 0.000 0.983 408 S CB -0.016 63.231 63.200 0.079 0.000 0.803 408 S HN 0.346 nan 8.310 nan 0.000 0.480 409 I N 1.031 121.680 120.570 0.132 0.000 2.233 409 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 409 I C 2.675 179.030 176.117 0.397 0.000 1.093 409 I CA 0.984 62.425 61.300 0.236 0.000 1.380 409 I CB -0.298 37.765 38.000 0.106 0.000 1.067 409 I HN 0.165 nan 8.210 nan 0.000 0.413 410 R N 0.651 121.351 120.500 0.335 0.000 2.083 410 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 410 R C 2.252 178.656 176.300 0.173 0.000 1.137 410 R CA 1.241 57.522 56.100 0.302 0.000 0.951 410 R CB -0.286 30.153 30.300 0.232 0.000 0.851 410 R HN 0.354 nan 8.270 nan 0.000 0.434 411 E N 0.892 121.177 120.200 0.141 0.000 2.051 411 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 411 E C 1.847 178.497 176.600 0.084 0.000 0.991 411 E CA 1.058 57.513 56.400 0.093 0.000 0.799 411 E CB -0.188 29.558 29.700 0.077 0.000 0.748 411 E HN 0.293 nan 8.360 nan 0.000 0.449 412 K N 0.199 120.660 120.400 0.101 0.000 2.044 412 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 412 K C 1.649 178.217 176.600 -0.054 0.000 1.049 412 K CA 1.385 57.688 56.287 0.027 0.000 0.927 412 K CB -0.244 32.268 32.500 0.019 0.000 0.713 412 K HN 0.106 nan 8.250 nan 0.000 0.443 413 Y N 0.798 121.087 120.300 -0.017 0.000 2.502 413 Y HA 0.072 4.622 4.550 -0.000 0.000 0.295 413 Y C 1.586 177.452 175.900 -0.056 0.000 1.193 413 Y CA 0.456 58.502 58.100 -0.091 0.000 1.295 413 Y CB 0.313 38.584 38.460 -0.315 0.000 1.059 413 Y HN 0.056 nan 8.280 nan 0.000 0.514 414 K N 0.222 120.658 120.400 0.060 0.000 2.243 414 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 414 K C 0.629 177.247 176.600 0.031 0.000 1.051 414 K CA 0.019 56.325 56.287 0.031 0.000 0.970 414 K CB -0.013 32.503 32.500 0.027 0.000 0.755 414 K HN 0.298 nan 8.250 nan 0.000 0.465 415 N N 0.997 119.718 118.700 0.035 0.000 2.412 415 N HA -0.088 4.652 4.740 -0.000 0.000 0.254 415 N C 0.891 176.374 175.510 -0.044 0.000 1.232 415 N CA -0.042 53.004 53.050 -0.006 0.000 0.880 415 N CB 0.783 39.262 38.487 -0.013 0.000 1.076 415 N HN 0.034 nan 8.380 nan 0.000 0.458 416 S N 3.087 118.739 115.700 -0.079 0.000 2.465 416 S HA -0.216 4.254 4.470 -0.000 0.000 0.241 416 S C 1.680 176.116 174.600 -0.274 0.000 1.000 416 S CA 0.879 59.011 58.200 -0.113 0.000 0.964 416 S CB -0.154 63.002 63.200 -0.073 0.000 0.763 416 S HN 0.772 nan 8.310 nan 0.000 0.512 417 K N 0.672 120.871 120.400 -0.335 0.000 2.103 417 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 417 K C 0.498 176.604 176.600 -0.825 0.000 1.048 417 K CA 1.343 57.294 56.287 -0.559 0.000 0.930 417 K CB -0.242 31.875 32.500 -0.638 0.000 0.716 417 K HN 0.525 nan 8.250 nan 0.000 0.444 418 Y N 0.570 120.660 120.300 -0.351 0.000 2.625 418 Y HA 0.183 4.733 4.550 -0.000 0.000 0.285 418 Y C -0.370 175.423 175.900 -0.179 0.000 1.168 418 Y CA -0.360 57.583 58.100 -0.262 0.000 1.250 418 Y CB -0.112 38.271 38.460 -0.129 0.000 1.130 418 Y HN 0.166 nan 8.280 nan 0.000 0.526 419 H N -1.506 117.609 119.070 0.074 0.000 2.822 419 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 419 H C 1.690 177.051 175.328 0.054 0.000 1.151 419 H CA 0.749 56.827 56.048 0.050 0.000 1.151 419 H CB -1.666 28.125 29.762 0.049 0.000 1.343 419 H HN 0.628 nan 8.280 nan 0.000 0.382 420 G N -0.051 108.809 108.800 0.101 0.000 2.321 420 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.287 420 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.287 420 G C 1.327 176.252 174.900 0.041 0.000 1.018 420 G CA 1.639 46.778 45.100 0.064 0.000 0.855 420 G HN 1.009 nan 8.290 nan 0.000 0.507 421 V N -1.643 118.310 119.914 0.065 0.000 2.568 421 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 421 V C 2.745 178.709 176.094 -0.217 0.000 1.072 421 V CA 2.709 65.002 62.300 -0.012 0.000 1.084 421 V CB -0.818 31.038 31.823 0.054 0.000 0.676 421 V HN 1.235 nan 8.190 nan 0.000 0.469 422 S N 0.561 116.009 115.700 -0.420 0.000 2.474 422 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 422 S C 1.745 176.239 174.600 -0.176 0.000 0.997 422 S CA 1.555 59.360 58.200 -0.660 0.000 0.949 422 S CB -0.749 62.072 63.200 -0.632 0.000 0.766 422 S HN 0.641 nan 8.310 nan 0.000 0.517 423 L N 0.664 121.839 121.223 -0.081 0.000 2.418 423 L HA 0.271 4.611 4.340 -0.000 0.000 0.218 423 L C 0.974 177.851 176.870 0.012 0.000 1.125 423 L CA 0.012 54.845 54.840 -0.012 0.000 0.835 423 L CB -0.450 41.609 42.059 -0.001 0.000 0.953 423 L HN 0.266 nan 8.230 nan 0.000 0.454 424 L N 0.541 121.779 121.223 0.026 0.000 2.492 424 L HA -0.012 4.328 4.340 -0.000 0.000 0.280 424 L C 0.182 177.079 176.870 0.044 0.000 1.240 424 L CA 0.135 55.005 54.840 0.052 0.000 0.831 424 L CB -0.038 42.080 42.059 0.098 0.000 1.100 424 L HN 0.183 nan 8.230 nan 0.000 0.505 425 N N 2.089 120.791 118.700 0.003 0.000 2.422 425 N HA 0.334 5.074 4.740 -0.000 0.000 0.266 425 N C -2.281 173.154 175.510 -0.126 0.000 1.007 425 N CA -1.194 51.818 53.050 -0.062 0.000 0.941 425 N CB 1.254 39.714 38.487 -0.044 0.000 1.115 425 N HN 0.334 nan 8.380 nan 0.000 0.492 426 P HA 0.273 nan 4.420 nan 0.000 0.271 426 P C -2.554 174.684 177.300 -0.104 0.000 1.218 426 P CA -0.919 61.896 63.100 -0.475 0.000 0.780 426 P CB -0.043 31.043 31.700 -1.025 0.000 0.901 427 P HA 0.035 nan 4.420 nan 0.000 0.272 427 P C 1.102 178.519 177.300 0.195 0.000 1.230 427 P CA -0.123 63.026 63.100 0.081 0.000 0.788 427 P CB 0.465 32.229 31.700 0.108 0.000 0.949 428 E N 0.259 120.544 120.200 0.141 0.000 2.047 428 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 428 E C 0.342 177.107 176.600 0.274 0.000 0.987 428 E CA 0.929 57.417 56.400 0.146 0.000 0.799 428 E CB -0.368 29.376 29.700 0.074 0.000 0.752 428 E HN 0.520 nan 8.360 nan 0.000 0.449 429 T N -1.781 112.914 114.554 0.236 0.000 2.887 429 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 429 T C -0.171 174.603 174.700 0.123 0.000 1.087 429 T CA -1.086 61.154 62.100 0.233 0.000 1.009 429 T CB 1.604 70.551 68.868 0.131 0.000 1.203 429 T HN 0.099 nan 8.240 nan 0.000 0.518 430 L N 1.107 122.333 121.223 0.005 0.000 2.421 430 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 430 L C 0.299 177.079 176.870 -0.150 0.000 1.036 430 L CA -1.339 53.394 54.840 -0.179 0.000 0.829 430 L CB 0.828 42.736 42.059 -0.252 0.000 1.437 430 L HN 0.902 nan 8.230 nan 0.000 0.488 431 N N 0.672 119.188 118.700 -0.306 0.000 2.735 431 N HA 0.313 5.053 4.740 -0.000 0.000 0.312 431 N C -0.847 174.583 175.510 -0.133 0.000 1.843 431 N CA -0.281 52.681 53.050 -0.146 0.000 0.945 431 N CB -0.047 38.391 38.487 -0.082 0.000 1.299 431 N HN 0.412 nan 8.380 nan 0.000 0.489 432 L N 0.000 121.152 121.223 -0.118 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502