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 2c4g_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.056 176.094 -0.064 0.000 1.182 175 V CA 0.000 62.226 62.300 -0.124 0.000 1.235 175 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 176 P HA -0.156 nan 4.420 nan 0.000 0.219 176 P C 0.028 177.394 177.300 0.110 0.000 1.153 176 P CA 1.983 65.114 63.100 0.052 0.000 0.865 176 P CB -0.053 31.711 31.700 0.106 0.000 0.788 177 D N -3.523 116.937 120.400 0.099 0.000 3.845 177 D HA -0.214 4.426 4.640 -0.000 0.000 0.227 177 D C 0.010 176.325 176.300 0.025 0.000 1.092 177 D CA 1.110 55.134 54.000 0.040 0.000 1.148 177 D CB -1.505 39.270 40.800 -0.041 0.000 0.803 177 D HN 0.448 nan 8.370 nan 0.000 0.395 178 Y N -2.069 118.297 120.300 0.111 0.000 4.228 178 Y HA -0.208 4.342 4.550 -0.000 0.000 0.338 178 Y C 1.497 177.469 175.900 0.121 0.000 0.763 178 Y CA 0.321 58.471 58.100 0.082 0.000 1.281 178 Y CB -1.076 37.419 38.460 0.059 0.000 0.514 178 Y HN 0.514 nan 8.280 nan 0.000 0.372 179 H N 1.496 120.668 119.070 0.170 0.000 2.290 179 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 179 H C 2.066 177.487 175.328 0.156 0.000 1.087 179 H CA 2.621 58.756 56.048 0.145 0.000 1.291 179 H CB 0.147 29.977 29.762 0.113 0.000 1.369 179 H HN 0.571 nan 8.280 nan 0.000 0.492 180 E N -0.380 119.887 120.200 0.112 0.000 2.072 180 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 180 E C 1.594 178.260 176.600 0.111 0.000 0.982 180 E CA 1.084 57.521 56.400 0.063 0.000 0.803 180 E CB 0.061 29.806 29.700 0.075 0.000 0.755 180 E HN 0.591 nan 8.360 nan 0.000 0.453 181 D N 0.789 121.264 120.400 0.125 0.000 2.123 181 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 181 D C 2.130 178.531 176.300 0.169 0.000 0.992 181 D CA 1.134 55.221 54.000 0.144 0.000 0.833 181 D CB -0.187 40.722 40.800 0.180 0.000 0.954 181 D HN 0.343 nan 8.370 nan 0.000 0.455 182 I N 0.567 121.237 120.570 0.166 0.000 2.252 182 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 182 I C 2.596 178.773 176.117 0.101 0.000 1.102 182 I CA 0.887 62.276 61.300 0.149 0.000 1.385 182 I CB -0.379 37.686 38.000 0.108 0.000 1.064 182 I HN 0.142 nan 8.210 nan 0.000 0.414 183 H N 1.119 120.171 119.070 -0.030 0.000 2.290 183 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 183 H C 2.139 177.509 175.328 0.069 0.000 1.087 183 H CA 2.271 58.300 56.048 -0.031 0.000 1.291 183 H CB 0.027 29.739 29.762 -0.084 0.000 1.369 183 H HN 0.206 nan 8.280 nan 0.000 0.492 184 T N 0.557 115.185 114.554 0.124 0.000 2.720 184 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 184 T C 1.747 176.500 174.700 0.088 0.000 1.037 184 T CA 1.639 63.795 62.100 0.094 0.000 1.144 184 T CB -0.691 68.258 68.868 0.134 0.000 0.864 184 T HN 0.420 nan 8.240 nan 0.000 0.444 185 Y N 1.461 121.758 120.300 -0.005 0.000 2.263 185 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 185 Y C 1.910 177.795 175.900 -0.025 0.000 1.130 185 Y CA 0.652 58.748 58.100 -0.005 0.000 1.179 185 Y CB -0.493 37.969 38.460 0.003 0.000 0.998 185 Y HN 0.146 nan 8.280 nan 0.000 0.532 186 L N -0.496 120.615 121.223 -0.186 0.000 2.156 186 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 186 L C 2.489 179.327 176.870 -0.054 0.000 1.095 186 L CA 0.773 55.445 54.840 -0.280 0.000 0.770 186 L CB -0.422 41.352 42.059 -0.475 0.000 0.914 186 L HN 0.035 nan 8.230 nan 0.000 0.439 187 R N 0.361 120.847 120.500 -0.023 0.000 2.115 187 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 187 R C 1.977 178.269 176.300 -0.013 0.000 1.111 187 R CA 1.031 57.145 56.100 0.023 0.000 0.976 187 R CB -0.265 29.991 30.300 -0.073 0.000 0.870 187 R HN 0.528 nan 8.270 nan 0.000 0.445 188 E N -0.212 119.948 120.200 -0.066 0.000 2.028 188 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 188 E C 1.995 178.529 176.600 -0.110 0.000 0.984 188 E CA 0.807 57.169 56.400 -0.063 0.000 0.800 188 E CB -0.031 29.648 29.700 -0.034 0.000 0.758 188 E HN 0.047 nan 8.360 nan 0.000 0.448 189 M N 1.091 120.538 119.600 -0.255 0.000 2.149 189 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 189 M C 2.219 178.467 176.300 -0.087 0.000 1.064 189 M CA 1.557 56.721 55.300 -0.226 0.000 1.102 189 M CB -1.195 31.169 32.600 -0.394 0.000 1.369 189 M HN 0.204 nan 8.290 nan 0.000 0.408 190 E N 0.005 120.189 120.200 -0.027 0.000 2.267 190 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 190 E C 1.436 178.050 176.600 0.024 0.000 0.998 190 E CA 1.216 57.642 56.400 0.044 0.000 0.830 190 E CB -0.304 29.480 29.700 0.140 0.000 0.751 190 E HN 0.328 nan 8.360 nan 0.000 0.491 191 V N 0.556 120.473 119.914 0.005 0.000 3.623 191 V HA 0.010 4.130 4.120 -0.000 0.000 0.271 191 V C 1.551 177.647 176.094 0.003 0.000 1.248 191 V CA 1.083 63.388 62.300 0.008 0.000 1.156 191 V CB -0.185 31.642 31.823 0.008 0.000 0.870 191 V HN 0.246 nan 8.190 nan 0.000 0.453 192 K N -1.242 119.155 120.400 -0.005 0.000 2.367 192 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 192 K C 1.280 177.879 176.600 -0.001 0.000 1.132 192 K CA 0.535 56.819 56.287 -0.004 0.000 0.941 192 K CB 0.125 32.619 32.500 -0.010 0.000 1.052 192 K HN 0.301 nan 8.250 nan 0.000 0.507 193 C N 3.204 122.504 119.300 -0.000 0.000 2.313 193 C HA 0.168 4.628 4.460 -0.000 0.000 0.369 193 C C 0.540 175.544 174.990 0.023 0.000 1.303 193 C CA -0.476 58.548 59.018 0.010 0.000 1.666 193 C CB -1.967 25.780 27.740 0.012 0.000 1.793 193 C HN 0.205 nan 8.230 nan 0.000 0.590 194 K N 2.807 123.218 120.400 0.019 0.000 2.276 194 K HA 0.274 4.594 4.320 -0.000 0.000 0.285 194 K C -1.967 174.650 176.600 0.028 0.000 1.062 194 K CA -0.861 55.443 56.287 0.028 0.000 0.918 194 K CB 0.780 33.293 32.500 0.022 0.000 1.055 194 K HN 0.231 nan 8.250 nan 0.000 0.477 195 P HA 0.140 nan 4.420 nan 0.000 0.278 195 P C -1.245 176.108 177.300 0.088 0.000 1.258 195 P CA -0.543 62.589 63.100 0.053 0.000 0.811 195 P CB 0.814 32.561 31.700 0.077 0.000 1.063 196 K N 0.723 121.188 120.400 0.109 0.000 2.402 196 K HA 0.079 4.399 4.320 -0.000 0.000 0.285 196 K C 1.363 178.066 176.600 0.172 0.000 1.054 196 K CA -0.346 56.017 56.287 0.126 0.000 1.001 196 K CB 0.258 32.834 32.500 0.126 0.000 0.946 196 K HN 0.126 nan 8.250 nan 0.000 0.473 197 V N 2.571 122.523 119.914 0.064 0.000 2.453 197 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 197 V C 1.590 177.653 176.094 -0.052 0.000 1.068 197 V CA 2.293 64.595 62.300 0.003 0.000 1.070 197 V CB -0.325 31.470 31.823 -0.047 0.000 0.664 197 V HN 1.031 nan 8.190 nan 0.000 0.461 198 G N -1.589 107.192 108.800 -0.032 0.000 3.805 198 G HA2 0.114 4.074 3.960 -0.000 0.000 0.290 198 G HA3 0.114 4.074 3.960 -0.000 0.000 0.290 198 G C 0.819 175.678 174.900 -0.068 0.000 1.077 198 G CA 0.227 45.276 45.100 -0.085 0.000 0.852 198 G HN 0.610 nan 8.290 nan 0.000 0.531 199 Y N -0.675 119.614 120.300 -0.018 0.000 2.256 199 Y HA -0.091 4.459 4.550 -0.000 0.000 0.288 199 Y C 2.209 178.104 175.900 -0.007 0.000 1.155 199 Y CA 1.354 59.446 58.100 -0.013 0.000 1.203 199 Y CB -0.289 38.165 38.460 -0.009 0.000 0.980 199 Y HN 0.209 nan 8.280 nan 0.000 0.530 200 M N 1.277 120.546 119.600 -0.552 0.000 2.213 200 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 200 M C 1.827 178.070 176.300 -0.095 0.000 1.062 200 M CA 1.663 56.777 55.300 -0.309 0.000 1.105 200 M CB -0.379 31.974 32.600 -0.412 0.000 1.385 200 M HN 0.274 nan 8.290 nan 0.000 0.417 201 K N -0.322 120.022 120.400 -0.094 0.000 2.063 201 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 201 K C 1.618 178.212 176.600 -0.010 0.000 1.048 201 K CA 1.533 57.792 56.287 -0.047 0.000 0.928 201 K CB -0.218 32.254 32.500 -0.048 0.000 0.713 201 K HN 0.372 nan 8.250 nan 0.000 0.442 202 K N 0.679 121.088 120.400 0.015 0.000 2.525 202 K HA 0.019 4.339 4.320 -0.000 0.000 0.192 202 K C 0.208 176.838 176.600 0.050 0.000 1.029 202 K CA 0.228 56.535 56.287 0.032 0.000 1.029 202 K CB 0.276 32.800 32.500 0.042 0.000 0.814 202 K HN 0.069 nan 8.250 nan 0.000 0.503 203 Q N 1.406 121.246 119.800 0.068 0.000 2.307 203 Q HA 0.062 4.402 4.340 -0.000 0.000 0.259 203 Q C -1.574 174.453 176.000 0.045 0.000 0.998 203 Q CA -1.590 54.262 55.803 0.081 0.000 0.923 203 Q CB 1.188 30.001 28.738 0.124 0.000 1.196 203 Q HN 0.079 nan 8.270 nan 0.000 0.416 204 P HA -0.117 nan 4.420 nan 0.000 0.219 204 P C 0.309 177.623 177.300 0.025 0.000 1.150 204 P CA 1.163 64.278 63.100 0.024 0.000 0.814 204 P CB 0.654 32.366 31.700 0.019 0.000 0.787 205 D N -0.755 119.665 120.400 0.034 0.000 2.473 205 D HA 0.113 4.753 4.640 -0.000 0.000 0.230 205 D C 1.013 177.336 176.300 0.038 0.000 1.097 205 D CA -0.182 53.837 54.000 0.032 0.000 0.861 205 D CB 0.248 41.068 40.800 0.033 0.000 1.114 205 D HN 0.179 nan 8.370 nan 0.000 0.500 206 I N -0.852 119.749 120.570 0.052 0.000 2.793 206 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 206 I C -0.004 176.139 176.117 0.044 0.000 0.998 206 I CA -0.659 60.676 61.300 0.058 0.000 1.140 206 I CB 1.925 39.977 38.000 0.087 0.000 1.327 206 I HN -0.115 nan 8.210 nan 0.000 0.491 207 T N -0.472 114.105 114.554 0.037 0.000 2.887 207 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 207 T C 0.336 175.046 174.700 0.016 0.000 1.087 207 T CA -0.731 61.377 62.100 0.014 0.000 1.009 207 T CB 1.498 70.370 68.868 0.007 0.000 1.203 207 T HN 0.752 nan 8.240 nan 0.000 0.518 208 N N 0.102 118.795 118.700 -0.011 0.000 2.289 208 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 208 N C 1.836 177.366 175.510 0.033 0.000 1.016 208 N CA 1.148 54.196 53.050 -0.003 0.000 0.872 208 N CB -0.068 38.401 38.487 -0.031 0.000 0.973 208 N HN 0.576 nan 8.380 nan 0.000 0.433 209 S N 0.812 116.528 115.700 0.027 0.000 2.368 209 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 209 S C 1.886 176.520 174.600 0.057 0.000 1.029 209 S CA 0.918 59.142 58.200 0.040 0.000 0.988 209 S CB -0.120 63.091 63.200 0.018 0.000 0.838 209 S HN 0.297 nan 8.310 nan 0.000 0.462 210 M N 0.953 120.583 119.600 0.050 0.000 2.159 210 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 210 M C 2.481 178.830 176.300 0.080 0.000 1.063 210 M CA 1.203 56.538 55.300 0.058 0.000 1.110 210 M CB -0.261 32.370 32.600 0.051 0.000 1.374 210 M HN 0.220 nan 8.290 nan 0.000 0.411 211 R N 0.559 121.112 120.500 0.088 0.000 2.073 211 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 211 R C 2.162 178.529 176.300 0.112 0.000 1.134 211 R CA 1.667 57.833 56.100 0.109 0.000 0.952 211 R CB -0.318 30.049 30.300 0.112 0.000 0.850 211 R HN 0.347 nan 8.270 nan 0.000 0.433 212 A N 1.197 124.082 122.820 0.109 0.000 1.940 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 212 A C 2.160 179.827 177.584 0.138 0.000 1.176 212 A CA 1.601 53.715 52.037 0.129 0.000 0.631 212 A CB -0.538 18.564 19.000 0.169 0.000 0.814 212 A HN 0.403 nan 8.150 nan 0.000 0.446 213 I N -1.035 119.613 120.570 0.130 0.000 2.315 213 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 213 I C 2.400 178.627 176.117 0.183 0.000 1.117 213 I CA 1.024 62.407 61.300 0.138 0.000 1.404 213 I CB -0.242 37.815 38.000 0.094 0.000 1.071 213 I HN 0.411 nan 8.210 nan 0.000 0.419 214 L N 0.512 121.840 121.223 0.175 0.000 2.027 214 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 214 L C 2.369 179.413 176.870 0.290 0.000 1.074 214 L CA 1.819 56.809 54.840 0.250 0.000 0.745 214 L CB -0.407 41.765 42.059 0.188 0.000 0.898 214 L HN -0.043 nan 8.230 nan 0.000 0.433 215 V N -0.158 119.861 119.914 0.174 0.000 2.427 215 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 215 V C 2.267 178.420 176.094 0.099 0.000 1.051 215 V CA 1.865 64.229 62.300 0.106 0.000 1.048 215 V CB -0.812 31.039 31.823 0.047 0.000 0.666 215 V HN 0.564 nan 8.190 nan 0.000 0.456 216 D N -1.024 119.456 120.400 0.133 0.000 2.117 216 D HA -0.263 4.377 4.640 -0.000 0.000 0.197 216 D C 1.883 178.291 176.300 0.179 0.000 0.987 216 D CA 1.510 55.585 54.000 0.125 0.000 0.829 216 D CB -0.215 40.669 40.800 0.139 0.000 0.961 216 D HN 0.542 nan 8.370 nan 0.000 0.460 217 W N 0.908 122.246 121.300 0.063 0.000 2.363 217 W HA -0.078 4.582 4.660 -0.000 0.000 0.296 217 W C 1.630 178.203 176.519 0.091 0.000 1.212 217 W CA 1.156 58.548 57.345 0.079 0.000 1.260 217 W CB -0.421 29.089 29.460 0.083 0.000 1.131 217 W HN 0.033 nan 8.180 nan 0.000 0.530 218 L N -0.165 120.994 121.223 -0.107 0.000 2.131 218 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 218 L C 2.301 179.054 176.870 -0.194 0.000 1.092 218 L CA 1.095 55.748 54.840 -0.312 0.000 0.759 218 L CB -1.169 40.827 42.059 -0.105 0.000 0.903 218 L HN -0.138 nan 8.230 nan 0.000 0.435 219 V N -0.185 119.684 119.914 -0.076 0.000 2.295 219 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 219 V C 2.401 178.477 176.094 -0.030 0.000 1.049 219 V CA 1.792 64.078 62.300 -0.023 0.000 1.024 219 V CB -0.420 31.416 31.823 0.022 0.000 0.648 219 V HN 0.453 nan 8.190 nan 0.000 0.447 220 E N -0.178 119.994 120.200 -0.047 0.000 2.077 220 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 220 E C 2.242 178.790 176.600 -0.086 0.000 0.989 220 E CA 1.603 57.983 56.400 -0.033 0.000 0.800 220 E CB -0.184 29.528 29.700 0.021 0.000 0.746 220 E HN 0.473 nan 8.360 nan 0.000 0.452 221 V N 0.671 120.437 119.914 -0.246 0.000 2.407 221 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 221 V C 2.334 178.440 176.094 0.019 0.000 1.055 221 V CA 1.883 64.082 62.300 -0.167 0.000 1.049 221 V CB -0.930 30.622 31.823 -0.453 0.000 0.662 221 V HN 0.388 nan 8.190 nan 0.000 0.455 222 G N -0.502 108.286 108.800 -0.021 0.000 2.418 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 222 G C 1.505 176.443 174.900 0.062 0.000 1.158 222 G CA 0.604 45.733 45.100 0.047 0.000 0.771 222 G HN 0.452 nan 8.290 nan 0.000 0.545 223 E N 0.698 120.918 120.200 0.033 0.000 2.031 223 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 223 E C 2.574 179.166 176.600 -0.014 0.000 0.994 223 E CA 0.708 57.121 56.400 0.022 0.000 0.800 223 E CB -0.284 29.428 29.700 0.019 0.000 0.752 223 E HN 0.332 nan 8.360 nan 0.000 0.447 224 E N 0.075 120.249 120.200 -0.043 0.000 2.049 224 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 224 E C 1.710 178.132 176.600 -0.296 0.000 1.007 224 E CA 1.111 57.402 56.400 -0.181 0.000 0.809 224 E CB -0.374 29.183 29.700 -0.237 0.000 0.749 224 E HN 0.420 nan 8.360 nan 0.000 0.450 225 Y N 0.645 120.910 120.300 -0.057 0.000 2.495 225 Y HA 0.098 4.647 4.550 -0.000 0.000 0.293 225 Y C 0.167 176.053 175.900 -0.023 0.000 1.186 225 Y CA -0.293 57.773 58.100 -0.058 0.000 1.266 225 Y CB 0.243 38.635 38.460 -0.113 0.000 1.101 225 Y HN -0.189 nan 8.280 nan 0.000 0.517 226 K N 0.342 120.787 120.400 0.074 0.000 3.278 226 K HA -0.209 4.111 4.320 -0.000 0.000 0.270 226 K C -0.654 176.000 176.600 0.090 0.000 0.955 226 K CA 0.546 56.870 56.287 0.061 0.000 0.723 226 K CB -2.167 30.353 32.500 0.032 0.000 1.382 226 K HN 0.487 nan 8.250 nan 0.000 0.461 227 L N 0.848 122.136 121.223 0.108 0.000 2.421 227 L HA 0.183 4.523 4.340 -0.000 0.000 0.263 227 L C 1.314 178.244 176.870 0.101 0.000 1.122 227 L CA -0.888 54.017 54.840 0.109 0.000 0.804 227 L CB 0.520 42.649 42.059 0.117 0.000 1.150 227 L HN 0.074 nan 8.230 nan 0.000 0.457 228 Q N 1.051 120.910 119.800 0.099 0.000 2.421 228 Q HA 0.055 4.395 4.340 -0.000 0.000 0.255 228 Q C 0.539 176.614 176.000 0.125 0.000 1.013 228 Q CA -0.117 55.749 55.803 0.104 0.000 0.895 228 Q CB 0.363 29.154 28.738 0.088 0.000 1.271 228 Q HN 0.451 nan 8.270 nan 0.000 0.460 229 N N 1.396 120.188 118.700 0.153 0.000 2.166 229 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 229 N C 1.409 177.045 175.510 0.211 0.000 1.019 229 N CA 1.026 54.198 53.050 0.204 0.000 0.856 229 N CB 0.069 38.695 38.487 0.233 0.000 0.993 229 N HN 0.552 nan 8.380 nan 0.000 0.426 230 E N 0.624 120.894 120.200 0.117 0.000 2.130 230 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 230 E C 1.523 178.181 176.600 0.096 0.000 0.998 230 E CA 1.533 57.979 56.400 0.077 0.000 0.806 230 E CB -0.471 29.262 29.700 0.054 0.000 0.738 230 E HN 0.273 nan 8.360 nan 0.000 0.459 231 T N 0.937 115.547 114.554 0.093 0.000 2.746 231 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 231 T C 1.728 176.431 174.700 0.005 0.000 1.039 231 T CA 1.262 63.397 62.100 0.058 0.000 1.142 231 T CB -0.436 68.481 68.868 0.082 0.000 0.866 231 T HN 0.178 nan 8.240 nan 0.000 0.444 232 L N 0.945 122.194 121.223 0.043 0.000 2.012 232 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 232 L C 2.397 179.218 176.870 -0.081 0.000 1.073 232 L CA 1.905 56.734 54.840 -0.018 0.000 0.748 232 L CB -0.803 41.260 42.059 0.006 0.000 0.891 232 L HN 0.378 nan 8.230 nan 0.000 0.431 233 H N -0.655 118.368 119.070 -0.079 0.000 2.352 233 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 233 H C 2.316 177.524 175.328 -0.200 0.000 1.097 233 H CA 2.061 58.049 56.048 -0.101 0.000 1.311 233 H CB -0.079 29.645 29.762 -0.064 0.000 1.377 233 H HN 0.377 nan 8.280 nan 0.000 0.504 234 L N 0.126 121.251 121.223 -0.163 0.000 2.046 234 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 234 L C 2.949 179.221 176.870 -0.998 0.000 1.077 234 L CA 0.848 55.360 54.840 -0.547 0.000 0.747 234 L CB -0.430 41.330 42.059 -0.498 0.000 0.896 234 L HN 0.221 nan 8.230 nan 0.000 0.432 235 A N -0.436 122.029 122.820 -0.591 0.000 1.930 235 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 235 A C 2.315 179.756 177.584 -0.240 0.000 1.175 235 A CA 1.550 53.336 52.037 -0.418 0.000 0.627 235 A CB -0.710 18.177 19.000 -0.188 0.000 0.815 235 A HN 0.195 nan 8.150 nan 0.000 0.443 236 V N 1.346 121.145 119.914 -0.191 0.000 2.427 236 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 236 V C 2.546 178.606 176.094 -0.057 0.000 1.051 236 V CA 2.040 64.284 62.300 -0.094 0.000 1.048 236 V CB -0.947 30.811 31.823 -0.109 0.000 0.666 236 V HN 0.784 nan 8.190 nan 0.000 0.456 237 N N -0.014 118.618 118.700 -0.114 0.000 2.084 237 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 237 N C 1.974 177.544 175.510 0.101 0.000 1.030 237 N CA 1.863 54.900 53.050 -0.021 0.000 0.849 237 N CB -0.223 38.232 38.487 -0.053 0.000 1.012 237 N HN 0.465 nan 8.380 nan 0.000 0.423 238 Y N 1.465 121.739 120.300 -0.042 0.000 2.181 238 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 238 Y C 2.527 178.414 175.900 -0.021 0.000 1.146 238 Y CA 0.326 58.394 58.100 -0.052 0.000 1.164 238 Y CB -0.848 37.555 38.460 -0.095 0.000 0.982 238 Y HN 0.073 nan 8.280 nan 0.000 0.515 239 I N -0.183 120.463 120.570 0.127 0.000 2.202 239 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 239 I C 1.967 178.127 176.117 0.071 0.000 1.091 239 I CA 1.520 62.867 61.300 0.080 0.000 1.368 239 I CB -0.344 37.688 38.000 0.053 0.000 1.058 239 I HN 0.084 nan 8.210 nan 0.000 0.410 240 D N 0.726 121.162 120.400 0.059 0.000 2.144 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 240 D C 2.347 178.555 176.300 -0.154 0.000 0.978 240 D CA 1.106 55.105 54.000 -0.002 0.000 0.833 240 D CB -0.144 40.741 40.800 0.142 0.000 0.961 240 D HN 0.294 nan 8.370 nan 0.000 0.470 241 R N -0.591 119.896 120.500 -0.022 0.000 2.115 241 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 241 R C 2.163 178.423 176.300 -0.067 0.000 1.100 241 R CA 0.492 56.567 56.100 -0.042 0.000 0.980 241 R CB -0.265 30.051 30.300 0.026 0.000 0.875 241 R HN 0.154 nan 8.270 nan 0.000 0.445 242 F N 1.092 120.953 119.950 -0.149 0.000 2.163 242 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 242 F C 1.688 177.363 175.800 -0.208 0.000 1.094 242 F CA 1.244 59.155 58.000 -0.147 0.000 1.290 242 F CB -0.001 38.937 39.000 -0.104 0.000 1.017 242 F HN -0.122 nan 8.300 nan 0.000 0.483 243 L N -0.726 120.454 121.223 -0.072 0.000 2.362 243 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 243 L C 2.303 178.799 176.870 -0.623 0.000 1.134 243 L CA 0.762 55.432 54.840 -0.283 0.000 0.807 243 L CB -0.764 41.138 42.059 -0.262 0.000 0.927 243 L HN 0.073 nan 8.230 nan 0.000 0.447 244 S N -0.504 114.785 115.700 -0.685 0.000 2.447 244 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 244 S C 1.624 176.081 174.600 -0.238 0.000 1.006 244 S CA 1.357 59.275 58.200 -0.470 0.000 0.957 244 S CB 0.015 63.047 63.200 -0.280 0.000 0.773 244 S HN 0.617 nan 8.310 nan 0.000 0.507 245 S N -0.659 114.867 115.700 -0.289 0.000 2.900 245 S HA 0.467 4.937 4.470 -0.000 0.000 0.253 245 S C -0.088 174.320 174.600 -0.320 0.000 1.029 245 S CA -0.575 57.476 58.200 -0.248 0.000 1.096 245 S CB 0.331 63.396 63.200 -0.225 0.000 1.067 245 S HN 0.090 nan 8.310 nan 0.000 0.610 246 M N 1.810 121.187 119.600 -0.372 0.000 2.271 246 M HA 0.453 4.933 4.480 -0.000 0.000 0.285 246 M C -1.029 175.181 176.300 -0.151 0.000 1.059 246 M CA -0.241 54.839 55.300 -0.366 0.000 0.940 246 M CB 1.750 33.857 32.600 -0.822 0.000 1.636 246 M HN -0.015 nan 8.290 nan 0.000 0.460 247 S N 2.157 117.814 115.700 -0.073 0.000 2.499 247 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 247 S C -0.070 174.553 174.600 0.037 0.000 1.257 247 S CA -0.508 57.691 58.200 -0.001 0.000 1.050 247 S CB 0.662 63.862 63.200 0.000 0.000 0.937 247 S HN 0.456 nan 8.310 nan 0.000 0.490 248 V N 4.840 124.798 119.914 0.074 0.000 2.735 248 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 248 V C -0.212 175.925 176.094 0.072 0.000 1.061 248 V CA -0.860 61.496 62.300 0.094 0.000 0.913 248 V CB 1.790 33.699 31.823 0.143 0.000 1.005 248 V HN 0.715 nan 8.190 nan 0.000 0.428 249 L N 3.185 124.444 121.223 0.060 0.000 2.379 249 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 249 L C 1.707 178.609 176.870 0.054 0.000 1.084 249 L CA -0.610 54.261 54.840 0.051 0.000 0.802 249 L CB 0.904 42.989 42.059 0.042 0.000 1.175 249 L HN 0.629 nan 8.230 nan 0.000 0.448 250 R N 1.824 122.352 120.500 0.046 0.000 2.191 250 R HA -0.244 4.096 4.340 -0.000 0.000 0.248 250 R C 1.899 178.230 176.300 0.052 0.000 1.127 250 R CA 2.076 58.202 56.100 0.043 0.000 0.943 250 R CB -0.862 29.455 30.300 0.028 0.000 0.891 250 R HN 0.985 nan 8.270 nan 0.000 0.439 251 G N 0.547 109.380 108.800 0.056 0.000 2.501 251 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 251 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 251 G C 1.202 176.199 174.900 0.161 0.000 1.114 251 G CA 0.643 45.794 45.100 0.085 0.000 0.757 251 G HN 0.174 nan 8.290 nan 0.000 0.559 252 K N -0.552 119.912 120.400 0.106 0.000 2.360 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 252 K C 1.991 178.592 176.600 0.002 0.000 1.049 252 K CA -0.382 55.936 56.287 0.052 0.000 1.049 252 K CB -0.070 32.440 32.500 0.016 0.000 0.881 252 K HN 0.284 nan 8.250 nan 0.000 0.542 253 L N 2.325 123.577 121.223 0.048 0.000 2.043 253 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 253 L C 2.381 179.266 176.870 0.025 0.000 1.075 253 L CA 1.993 56.857 54.840 0.040 0.000 0.752 253 L CB -0.448 41.648 42.059 0.062 0.000 0.891 253 L HN 0.259 nan 8.230 nan 0.000 0.432 254 Q N -1.457 118.381 119.800 0.062 0.000 2.224 254 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 254 Q C 2.166 178.183 176.000 0.029 0.000 0.970 254 Q CA 1.388 57.232 55.803 0.068 0.000 0.865 254 Q CB -0.146 28.612 28.738 0.034 0.000 0.922 254 Q HN 0.516 nan 8.270 nan 0.000 0.445 255 L N -0.105 120.961 121.223 -0.262 0.000 2.056 255 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 255 L C 2.058 178.729 176.870 -0.331 0.000 1.078 255 L CA 1.373 55.821 54.840 -0.652 0.000 0.749 255 L CB -0.571 40.846 42.059 -1.072 0.000 0.901 255 L HN 0.077 nan 8.230 nan 0.000 0.433 256 V N 0.020 119.772 119.914 -0.269 0.000 2.295 256 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 256 V C 2.611 178.585 176.094 -0.201 0.000 1.049 256 V CA 1.750 63.850 62.300 -0.334 0.000 1.024 256 V CB -1.566 30.048 31.823 -0.348 0.000 0.648 256 V HN 0.615 nan 8.190 nan 0.000 0.447 257 G N -0.443 108.329 108.800 -0.046 0.000 2.446 257 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 257 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 257 G C 1.702 176.652 174.900 0.084 0.000 1.168 257 G CA 1.609 46.756 45.100 0.078 0.000 0.771 257 G HN 0.463 nan 8.290 nan 0.000 0.551 258 T N 1.740 116.377 114.554 0.137 0.000 2.684 258 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 258 T C 2.823 177.405 174.700 -0.198 0.000 1.036 258 T CA 1.734 63.887 62.100 0.088 0.000 1.148 258 T CB -0.472 68.512 68.868 0.193 0.000 0.863 258 T HN 0.384 nan 8.240 nan 0.000 0.436 259 A N 1.461 124.156 122.820 -0.207 0.000 1.908 259 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 259 A C 2.657 180.095 177.584 -0.244 0.000 1.181 259 A CA 1.949 53.829 52.037 -0.261 0.000 0.627 259 A CB -1.153 17.691 19.000 -0.259 0.000 0.818 259 A HN 0.519 nan 8.150 nan 0.000 0.445 260 A N -1.162 121.552 122.820 -0.176 0.000 1.908 260 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 260 A C 2.175 179.720 177.584 -0.065 0.000 1.181 260 A CA 2.322 54.330 52.037 -0.048 0.000 0.627 260 A CB -0.486 18.503 19.000 -0.018 0.000 0.818 260 A HN 0.514 nan 8.150 nan 0.000 0.445 261 M N -0.802 118.691 119.600 -0.178 0.000 2.117 261 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 261 M C 1.885 177.943 176.300 -0.403 0.000 1.065 261 M CA 1.511 56.679 55.300 -0.220 0.000 1.114 261 M CB -0.650 31.846 32.600 -0.174 0.000 1.361 261 M HN 0.391 nan 8.290 nan 0.000 0.408 262 L N -0.250 120.495 121.223 -0.797 0.000 2.012 262 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 262 L C 2.041 178.760 176.870 -0.252 0.000 1.073 262 L CA 1.934 56.271 54.840 -0.838 0.000 0.748 262 L CB -0.914 40.669 42.059 -0.794 0.000 0.891 262 L HN 0.404 nan 8.230 nan 0.000 0.431 263 L N -0.559 120.572 121.223 -0.153 0.000 2.046 263 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 263 L C 2.651 179.619 176.870 0.164 0.000 1.077 263 L CA 1.207 56.041 54.840 -0.010 0.000 0.747 263 L CB -0.831 41.191 42.059 -0.061 0.000 0.896 263 L HN 0.406 nan 8.230 nan 0.000 0.432 264 A N -1.061 121.882 122.820 0.205 0.000 1.969 264 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 264 A C 2.481 180.181 177.584 0.194 0.000 1.169 264 A CA 1.890 54.057 52.037 0.217 0.000 0.635 264 A CB -0.429 18.550 19.000 -0.034 0.000 0.810 264 A HN 0.371 nan 8.150 nan 0.000 0.445 265 S N -0.243 115.534 115.700 0.127 0.000 2.355 265 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 265 S C 1.948 176.632 174.600 0.141 0.000 1.031 265 S CA 1.505 59.793 58.200 0.148 0.000 0.993 265 S CB -0.214 63.107 63.200 0.202 0.000 0.859 265 S HN 0.631 nan 8.310 nan 0.000 0.453 266 K N 0.113 120.590 120.400 0.129 0.000 2.103 266 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 266 K C 1.839 178.512 176.600 0.123 0.000 1.048 266 K CA 1.354 57.706 56.287 0.108 0.000 0.930 266 K CB -0.253 32.300 32.500 0.088 0.000 0.716 266 K HN 0.343 nan 8.250 nan 0.000 0.444 267 F N 1.538 121.518 119.950 0.051 0.000 2.187 267 F HA -0.127 4.400 4.527 0.000 0.000 0.295 267 F C 2.290 178.115 175.800 0.042 0.000 1.091 267 F CA 1.393 59.427 58.000 0.056 0.000 1.308 267 F CB 0.219 39.281 39.000 0.103 0.000 1.030 267 F HN -0.089 nan 8.300 nan 0.000 0.487 268 E N 0.147 120.461 120.200 0.191 0.000 2.162 268 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 268 E C 0.440 177.048 176.600 0.012 0.000 0.953 268 E CA 0.255 56.710 56.400 0.091 0.000 0.849 268 E CB -0.133 29.693 29.700 0.209 0.000 0.810 268 E HN 0.183 nan 8.360 nan 0.000 0.470 269 E N 0.488 120.713 120.200 0.042 0.000 2.390 269 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 269 E C 1.357 177.924 176.600 -0.054 0.000 1.076 269 E CA 0.010 56.423 56.400 0.023 0.000 0.905 269 E CB 0.909 30.656 29.700 0.079 0.000 0.984 269 E HN 0.220 nan 8.360 nan 0.000 0.427 270 I N 0.677 121.182 120.570 -0.109 0.000 2.286 270 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 270 I C 0.357 176.210 176.117 -0.439 0.000 1.104 270 I CA 1.130 62.243 61.300 -0.312 0.000 1.397 270 I CB 0.092 37.862 38.000 -0.382 0.000 1.072 270 I HN 0.369 nan 8.210 nan 0.000 0.417 271 Y N 2.175 122.490 120.300 0.025 0.000 2.526 271 Y HA 0.338 4.888 4.550 -0.000 0.000 0.328 271 Y C -2.189 173.737 175.900 0.045 0.000 0.995 271 Y CA -2.467 55.651 58.100 0.030 0.000 1.304 271 Y CB 0.770 39.247 38.460 0.027 0.000 1.096 271 Y HN -0.022 nan 8.280 nan 0.000 0.499 272 P HA 0.227 nan 4.420 nan 0.000 0.278 272 P C -2.705 174.677 177.300 0.138 0.000 1.238 272 P CA -1.544 61.653 63.100 0.161 0.000 0.794 272 P CB 0.996 32.785 31.700 0.150 0.000 0.955 273 P HA 0.162 nan 4.420 nan 0.000 0.272 273 P C -0.109 177.195 177.300 0.006 0.000 1.223 273 P CA 0.083 63.126 63.100 -0.095 0.000 0.784 273 P CB 0.450 31.789 31.700 -0.601 0.000 0.923 274 E N 0.288 120.473 120.200 -0.026 0.000 2.374 274 E HA 0.051 4.401 4.350 -0.000 0.000 0.260 274 E C 1.146 177.767 176.600 0.035 0.000 1.101 274 E CA -0.680 55.735 56.400 0.024 0.000 0.907 274 E CB 0.477 30.176 29.700 -0.000 0.000 1.014 274 E HN 0.077 nan 8.360 nan 0.000 0.427 275 V N 1.825 121.787 119.914 0.079 0.000 2.317 275 V HA -0.359 3.761 4.120 -0.000 0.000 0.251 275 V C 2.145 178.220 176.094 -0.030 0.000 1.065 275 V CA 2.442 64.800 62.300 0.097 0.000 1.049 275 V CB -0.980 30.869 31.823 0.042 0.000 0.651 275 V HN 0.870 nan 8.190 nan 0.000 0.450 276 A N -0.454 122.269 122.820 -0.161 0.000 1.948 276 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 276 A C 2.203 179.276 177.584 -0.852 0.000 1.177 276 A CA 2.199 53.974 52.037 -0.436 0.000 0.636 276 A CB -0.510 18.261 19.000 -0.381 0.000 0.815 276 A HN 0.656 nan 8.150 nan 0.000 0.449 277 E N -1.559 118.330 120.200 -0.519 0.000 2.107 277 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 277 E C 1.540 177.942 176.600 -0.330 0.000 0.982 277 E CA 1.018 57.199 56.400 -0.364 0.000 0.809 277 E CB -0.201 29.331 29.700 -0.280 0.000 0.756 277 E HN 0.694 nan 8.360 nan 0.000 0.459 278 F N -0.121 119.711 119.950 -0.197 0.000 2.259 278 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 278 F C 2.115 177.936 175.800 0.034 0.000 1.088 278 F CA 0.534 58.479 58.000 -0.092 0.000 1.358 278 F CB -0.235 38.710 39.000 -0.092 0.000 1.040 278 F HN -0.109 nan 8.300 nan 0.000 0.505 279 V N -1.118 118.862 119.914 0.110 0.000 2.427 279 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 279 V C 2.024 178.235 176.094 0.196 0.000 1.051 279 V CA 1.585 63.960 62.300 0.124 0.000 1.048 279 V CB -0.906 30.926 31.823 0.015 0.000 0.666 279 V HN 0.356 nan 8.190 nan 0.000 0.456 280 Y N 0.601 120.991 120.300 0.149 0.000 2.070 280 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 280 Y C 2.321 178.335 175.900 0.189 0.000 1.148 280 Y CA 1.460 59.645 58.100 0.142 0.000 1.125 280 Y CB -0.439 38.102 38.460 0.135 0.000 0.975 280 Y HN 0.356 nan 8.280 nan 0.000 0.492 281 I N -0.773 120.054 120.570 0.429 0.000 3.164 281 I HA -0.118 4.052 4.170 -0.000 0.000 0.278 281 I C 1.523 177.961 176.117 0.534 0.000 1.320 281 I CA 1.531 63.107 61.300 0.460 0.000 1.422 281 I CB -1.329 36.953 38.000 0.471 0.000 1.066 281 I HN 0.133 nan 8.210 nan 0.000 0.503 282 T N -4.093 110.693 114.554 0.386 0.000 3.054 282 T HA 0.164 4.514 4.350 -0.000 0.000 0.255 282 T C 0.452 175.192 174.700 0.067 0.000 1.035 282 T CA -0.113 62.127 62.100 0.233 0.000 0.941 282 T CB -0.409 68.621 68.868 0.270 0.000 1.026 282 T HN 0.348 nan 8.240 nan 0.000 0.533 283 D N 2.912 123.388 120.400 0.126 0.000 2.705 283 D HA -0.129 4.511 4.640 -0.000 0.000 0.240 283 D C -0.491 175.818 176.300 0.016 0.000 1.137 283 D CA 1.073 55.112 54.000 0.065 0.000 0.677 283 D CB -1.559 39.250 40.800 0.015 0.000 1.049 283 D HN 0.577 nan 8.370 nan 0.000 0.427 284 D N -1.829 118.606 120.400 0.060 0.000 2.792 284 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 284 D C 1.106 177.361 176.300 -0.075 0.000 1.160 284 D CA 1.482 55.500 54.000 0.031 0.000 0.697 284 D CB -1.442 39.385 40.800 0.045 0.000 1.070 284 D HN 0.411 nan 8.370 nan 0.000 0.426 285 T N -1.468 112.959 114.554 -0.212 0.000 2.951 285 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 285 T C 0.514 174.844 174.700 -0.616 0.000 1.073 285 T CA 1.012 62.810 62.100 -0.503 0.000 1.134 285 T CB 0.140 68.513 68.868 -0.824 0.000 0.884 285 T HN 0.267 nan 8.240 nan 0.000 0.479 286 Y N 0.054 120.369 120.300 0.024 0.000 2.634 286 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 286 Y C 0.462 176.381 175.900 0.031 0.000 1.058 286 Y CA -1.666 56.447 58.100 0.022 0.000 1.081 286 Y CB 0.741 39.212 38.460 0.018 0.000 1.295 286 Y HN -0.238 nan 8.280 nan 0.000 0.487 287 T N 0.205 114.880 114.554 0.203 0.000 2.881 287 T HA 0.243 4.593 4.350 -0.000 0.000 0.278 287 T C 0.923 175.680 174.700 0.095 0.000 0.982 287 T CA -0.874 61.295 62.100 0.115 0.000 0.989 287 T CB 0.968 69.885 68.868 0.081 0.000 1.058 287 T HN 0.521 nan 8.240 nan 0.000 0.529 288 K N 0.367 120.804 120.400 0.061 0.000 2.155 288 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 288 K C 2.256 178.874 176.600 0.031 0.000 1.052 288 K CA 0.833 57.143 56.287 0.039 0.000 0.948 288 K CB -0.000 32.512 32.500 0.021 0.000 0.728 288 K HN 0.455 nan 8.250 nan 0.000 0.448 289 K N 1.617 122.038 120.400 0.034 0.000 2.002 289 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 289 K C 2.090 178.699 176.600 0.016 0.000 1.048 289 K CA 1.524 57.826 56.287 0.026 0.000 0.930 289 K CB 0.085 32.602 32.500 0.029 0.000 0.714 289 K HN 0.115 nan 8.250 nan 0.000 0.438 290 Q N 0.080 119.893 119.800 0.023 0.000 2.030 290 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 290 Q C 2.161 178.127 176.000 -0.057 0.000 0.986 290 Q CA 1.854 57.652 55.803 -0.008 0.000 0.843 290 Q CB -0.098 28.655 28.738 0.025 0.000 0.904 290 Q HN 0.163 nan 8.270 nan 0.000 0.420 291 V N 1.248 121.138 119.914 -0.039 0.000 2.332 291 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 291 V C 2.184 178.236 176.094 -0.070 0.000 1.055 291 V CA 1.575 63.832 62.300 -0.073 0.000 1.038 291 V CB -0.486 31.327 31.823 -0.017 0.000 0.651 291 V HN 0.375 nan 8.190 nan 0.000 0.450 292 L N -0.739 120.466 121.223 -0.030 0.000 2.156 292 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 292 L C 2.783 179.656 176.870 0.005 0.000 1.095 292 L CA 1.395 56.227 54.840 -0.014 0.000 0.770 292 L CB -0.536 41.529 42.059 0.010 0.000 0.914 292 L HN 0.302 nan 8.230 nan 0.000 0.439 293 R N -0.634 119.862 120.500 -0.006 0.000 2.075 293 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 293 R C 2.171 178.452 176.300 -0.032 0.000 1.126 293 R CA 1.276 57.372 56.100 -0.007 0.000 0.963 293 R CB -0.405 29.875 30.300 -0.033 0.000 0.858 293 R HN 0.187 nan 8.270 nan 0.000 0.435 294 M N 1.661 121.211 119.600 -0.082 0.000 2.213 294 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 294 M C 1.961 178.179 176.300 -0.138 0.000 1.062 294 M CA 1.622 56.840 55.300 -0.136 0.000 1.105 294 M CB -0.228 32.242 32.600 -0.217 0.000 1.385 294 M HN 0.103 nan 8.290 nan 0.000 0.417 295 E N -1.438 118.697 120.200 -0.108 0.000 2.077 295 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 295 E C 2.073 178.632 176.600 -0.070 0.000 0.989 295 E CA 1.598 57.925 56.400 -0.122 0.000 0.800 295 E CB -0.400 29.239 29.700 -0.103 0.000 0.746 295 E HN 0.819 nan 8.360 nan 0.000 0.452 296 H N -0.354 118.648 119.070 -0.113 0.000 2.293 296 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 296 H C 2.324 177.605 175.328 -0.078 0.000 1.082 296 H CA 1.378 57.377 56.048 -0.081 0.000 1.308 296 H CB 0.025 29.770 29.762 -0.029 0.000 1.375 296 H HN 0.226 nan 8.280 nan 0.000 0.495 297 L N 0.538 121.828 121.223 0.111 0.000 2.042 297 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 297 L C 2.285 179.239 176.870 0.141 0.000 1.076 297 L CA 1.228 56.124 54.840 0.092 0.000 0.749 297 L CB -0.669 41.433 42.059 0.072 0.000 0.893 297 L HN 0.239 nan 8.230 nan 0.000 0.432 298 V N -0.507 119.418 119.914 0.018 0.000 2.427 298 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 298 V C 2.562 178.588 176.094 -0.113 0.000 1.051 298 V CA 1.824 64.117 62.300 -0.013 0.000 1.048 298 V CB -0.482 31.184 31.823 -0.262 0.000 0.666 298 V HN 0.434 nan 8.190 nan 0.000 0.456 299 L N -0.149 120.917 121.223 -0.262 0.000 2.141 299 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 299 L C 2.538 179.193 176.870 -0.358 0.000 1.094 299 L CA 1.789 56.278 54.840 -0.585 0.000 0.763 299 L CB -0.513 40.935 42.059 -1.019 0.000 0.908 299 L HN 0.334 nan 8.230 nan 0.000 0.437 300 K N 0.140 120.499 120.400 -0.069 0.000 2.001 300 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 300 K C 2.005 178.623 176.600 0.030 0.000 1.048 300 K CA 1.479 57.809 56.287 0.072 0.000 0.932 300 K CB -0.024 32.557 32.500 0.136 0.000 0.715 300 K HN 0.043 nan 8.250 nan 0.000 0.437 301 V N 1.857 121.784 119.914 0.022 0.000 2.343 301 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 301 V C 2.084 178.155 176.094 -0.038 0.000 1.051 301 V CA 1.550 63.833 62.300 -0.028 0.000 1.036 301 V CB -0.345 31.434 31.823 -0.074 0.000 0.654 301 V HN 0.341 nan 8.190 nan 0.000 0.451 302 L N 0.772 121.965 121.223 -0.050 0.000 2.591 302 L HA 0.103 4.443 4.340 -0.000 0.000 0.228 302 L C 1.267 178.100 176.870 -0.060 0.000 1.133 302 L CA 0.699 55.488 54.840 -0.085 0.000 0.880 302 L CB -1.005 40.945 42.059 -0.180 0.000 1.033 302 L HN 0.661 nan 8.230 nan 0.000 0.450 303 T N -3.339 111.212 114.554 -0.006 0.000 3.708 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.375 303 T C 0.401 175.237 174.700 0.226 0.000 0.763 303 T CA 0.669 62.843 62.100 0.122 0.000 1.915 303 T CB -2.719 66.198 68.868 0.082 0.000 1.783 303 T HN 0.395 nan 8.240 nan 0.000 0.734 304 F N -1.265 118.636 119.950 -0.082 0.000 3.021 304 F HA -0.177 4.350 4.527 -0.000 0.000 0.294 304 F C 0.680 176.415 175.800 -0.108 0.000 0.761 304 F CA 1.317 59.259 58.000 -0.096 0.000 1.102 304 F CB -1.343 37.623 39.000 -0.057 0.000 1.380 304 F HN 0.520 nan 8.300 nan 0.000 0.387 305 D N 1.920 122.311 120.400 -0.015 0.000 2.517 305 D HA 0.290 4.930 4.640 -0.000 0.000 0.220 305 D C 1.204 177.401 176.300 -0.171 0.000 1.158 305 D CA -0.021 53.953 54.000 -0.043 0.000 0.992 305 D CB 0.276 41.066 40.800 -0.018 0.000 1.058 305 D HN 0.347 nan 8.370 nan 0.000 0.516 306 L N 0.300 121.377 121.223 -0.243 0.000 2.513 306 L HA 0.170 4.510 4.340 -0.000 0.000 0.222 306 L C 1.517 178.081 176.870 -0.510 0.000 1.096 306 L CA 0.058 54.626 54.840 -0.454 0.000 0.857 306 L CB 0.178 41.885 42.059 -0.586 0.000 1.026 306 L HN 0.140 nan 8.230 nan 0.000 0.469 307 A N 1.530 124.140 122.820 -0.351 0.000 3.051 307 A HA 0.522 4.842 4.320 -0.000 0.000 0.257 307 A C 0.762 178.298 177.584 -0.081 0.000 1.785 307 A CA -0.065 51.846 52.037 -0.211 0.000 1.420 307 A CB -0.843 18.245 19.000 0.145 0.000 1.063 307 A HN 0.238 nan 8.150 nan 0.000 0.630 308 A N 1.927 124.693 122.820 -0.090 0.000 2.316 308 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 308 A C -2.628 174.932 177.584 -0.040 0.000 1.115 308 A CA -1.559 50.460 52.037 -0.029 0.000 0.812 308 A CB 0.142 19.164 19.000 0.036 0.000 1.064 308 A HN 0.427 nan 8.150 nan 0.000 0.489 309 P HA 0.396 nan 4.420 nan 0.000 0.279 309 P C -0.239 177.070 177.300 0.015 0.000 1.239 309 P CA 0.032 63.098 63.100 -0.056 0.000 0.789 309 P CB 1.311 33.005 31.700 -0.009 0.000 0.933 310 T N -2.133 112.414 114.554 -0.011 0.000 2.901 310 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 310 T C 0.920 175.664 174.700 0.074 0.000 1.084 310 T CA -0.709 61.418 62.100 0.044 0.000 1.008 310 T CB 0.623 69.480 68.868 -0.018 0.000 1.170 310 T HN -0.056 nan 8.240 nan 0.000 0.509 311 V N 1.414 121.386 119.914 0.097 0.000 2.490 311 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 311 V C 2.764 178.779 176.094 -0.132 0.000 1.061 311 V CA 2.314 64.650 62.300 0.060 0.000 1.064 311 V CB -1.267 30.615 31.823 0.098 0.000 0.670 311 V HN 0.964 nan 8.190 nan 0.000 0.461 312 N N 0.270 118.725 118.700 -0.409 0.000 2.069 312 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 312 N C 1.930 177.267 175.510 -0.288 0.000 1.031 312 N CA 1.883 54.660 53.050 -0.455 0.000 0.852 312 N CB -0.195 37.893 38.487 -0.665 0.000 1.018 312 N HN 0.566 nan 8.380 nan 0.000 0.423 313 Q N -1.420 118.219 119.800 -0.268 0.000 2.124 313 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 313 Q C 1.640 177.380 176.000 -0.433 0.000 0.977 313 Q CA 1.276 56.890 55.803 -0.316 0.000 0.850 313 Q CB -0.165 28.355 28.738 -0.362 0.000 0.901 313 Q HN 0.423 nan 8.270 nan 0.000 0.429 314 F N 0.285 120.017 119.950 -0.362 0.000 2.206 314 F HA -0.101 4.426 4.527 0.000 0.000 0.298 314 F C 1.943 177.159 175.800 -0.973 0.000 1.090 314 F CA 0.799 58.425 58.000 -0.623 0.000 1.323 314 F CB -0.171 38.487 39.000 -0.571 0.000 1.028 314 F HN 0.013 nan 8.300 nan 0.000 0.492 315 L N -0.832 120.056 121.223 -0.558 0.000 2.083 315 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 315 L C 2.335 178.634 176.870 -0.952 0.000 1.083 315 L CA 1.465 55.840 54.840 -0.775 0.000 0.752 315 L CB -0.965 40.737 42.059 -0.594 0.000 0.899 315 L HN 0.138 nan 8.230 nan 0.000 0.433 316 T N -1.169 113.089 114.554 -0.494 0.000 2.708 316 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 316 T C 1.917 176.570 174.700 -0.080 0.000 1.037 316 T CA 1.061 63.049 62.100 -0.187 0.000 1.146 316 T CB -0.082 68.742 68.868 -0.073 0.000 0.865 316 T HN 0.303 nan 8.240 nan 0.000 0.435 317 Q N 0.142 119.861 119.800 -0.137 0.000 2.061 317 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 317 Q C 2.212 178.326 176.000 0.191 0.000 0.984 317 Q CA 1.471 57.312 55.803 0.063 0.000 0.846 317 Q CB -0.544 28.186 28.738 -0.014 0.000 0.902 317 Q HN 0.602 nan 8.270 nan 0.000 0.421 318 Y N -0.489 119.717 120.300 -0.158 0.000 2.242 318 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 318 Y C 2.144 177.901 175.900 -0.239 0.000 1.137 318 Y CA -0.009 57.876 58.100 -0.358 0.000 1.181 318 Y CB -0.888 37.184 38.460 -0.646 0.000 0.989 318 Y HN 0.043 nan 8.280 nan 0.000 0.527 319 F N -0.245 119.724 119.950 0.031 0.000 2.307 319 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 319 F C 2.086 177.967 175.800 0.135 0.000 1.076 319 F CA 0.456 58.523 58.000 0.110 0.000 1.383 319 F CB -1.206 37.886 39.000 0.154 0.000 1.055 319 F HN 0.062 nan 8.300 nan 0.000 0.526 320 L N -1.145 120.280 121.223 0.337 0.000 2.156 320 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 320 L C 1.565 178.501 176.870 0.109 0.000 1.095 320 L CA 1.017 55.971 54.840 0.190 0.000 0.770 320 L CB -0.773 41.354 42.059 0.114 0.000 0.914 320 L HN 0.229 nan 8.230 nan 0.000 0.439 321 H N 0.139 119.246 119.070 0.062 0.000 2.645 321 H HA 0.090 4.646 4.556 -0.000 0.000 0.300 321 H C 0.339 175.712 175.328 0.075 0.000 1.065 321 H CA -0.074 55.983 56.048 0.015 0.000 1.173 321 H CB 0.257 29.979 29.762 -0.068 0.000 1.383 321 H HN 0.363 nan 8.280 nan 0.000 0.566 322 Q N 1.608 121.550 119.800 0.235 0.000 2.430 322 Q HA 0.049 4.389 4.340 -0.000 0.000 0.245 322 Q C 0.258 176.340 176.000 0.137 0.000 1.021 322 Q CA -0.542 55.428 55.803 0.278 0.000 0.867 322 Q CB 0.889 29.852 28.738 0.375 0.000 1.210 322 Q HN 0.305 nan 8.270 nan 0.000 0.487 323 Q N 2.311 122.168 119.800 0.096 0.000 1.967 323 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 323 Q C -1.350 174.672 176.000 0.037 0.000 1.005 323 Q CA 1.619 57.448 55.803 0.044 0.000 0.862 323 Q CB -1.053 27.704 28.738 0.032 0.000 0.939 323 Q HN 0.574 nan 8.270 nan 0.000 0.417 324 P HA 0.330 nan 4.420 nan 0.000 0.245 324 P C -1.593 175.718 177.300 0.019 0.000 1.740 324 P CA -0.245 62.865 63.100 0.018 0.000 1.125 324 P CB 0.880 32.584 31.700 0.008 0.000 1.747 325 A N 3.309 126.141 122.820 0.020 0.000 2.563 325 A HA 0.016 4.336 4.320 -0.000 0.000 0.256 325 A C 0.466 178.032 177.584 -0.030 0.000 1.056 325 A CA 0.393 52.435 52.037 0.008 0.000 0.775 325 A CB -0.574 18.429 19.000 0.005 0.000 0.973 325 A HN 0.488 nan 8.150 nan 0.000 0.516 326 N N 2.171 120.839 118.700 -0.054 0.000 2.399 326 N HA 0.184 4.924 4.740 -0.000 0.000 0.280 326 N C 0.997 176.425 175.510 -0.137 0.000 1.008 326 N CA -0.116 52.881 53.050 -0.089 0.000 0.894 326 N CB 1.471 39.912 38.487 -0.076 0.000 1.273 326 N HN 0.673 nan 8.380 nan 0.000 0.486 327 C N 3.470 122.670 119.300 -0.167 0.000 2.425 327 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 327 C C 2.133 176.995 174.990 -0.213 0.000 1.280 327 C CA 0.423 59.330 59.018 -0.186 0.000 1.744 327 C CB -0.670 26.942 27.740 -0.213 0.000 1.989 327 C HN 0.702 nan 8.230 nan 0.000 0.491 328 K N 1.253 121.476 120.400 -0.294 0.000 2.097 328 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 328 K C 2.117 178.708 176.600 -0.015 0.000 1.050 328 K CA 1.383 57.585 56.287 -0.141 0.000 0.938 328 K CB -0.231 32.188 32.500 -0.134 0.000 0.718 328 K HN 0.480 nan 8.250 nan 0.000 0.442 329 V N 1.979 121.860 119.914 -0.054 0.000 2.358 329 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 329 V C 1.966 178.075 176.094 0.025 0.000 1.047 329 V CA 1.759 64.046 62.300 -0.023 0.000 1.035 329 V CB -0.412 31.373 31.823 -0.063 0.000 0.658 329 V HN 0.335 nan 8.190 nan 0.000 0.452 330 E N 0.066 120.187 120.200 -0.132 0.000 2.110 330 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 330 E C 2.420 179.137 176.600 0.195 0.000 0.988 330 E CA 1.559 57.782 56.400 -0.296 0.000 0.804 330 E CB -0.234 29.047 29.700 -0.697 0.000 0.745 330 E HN 0.495 nan 8.360 nan 0.000 0.458 331 S N 1.037 116.884 115.700 0.244 0.000 2.368 331 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 331 S C 1.896 176.707 174.600 0.352 0.000 1.029 331 S CA 0.596 59.055 58.200 0.431 0.000 0.988 331 S CB -0.164 63.363 63.200 0.544 0.000 0.838 331 S HN 0.116 nan 8.310 nan 0.000 0.462 332 L N 1.870 123.231 121.223 0.230 0.000 2.083 332 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 332 L C 2.293 179.249 176.870 0.143 0.000 1.083 332 L CA 1.725 56.659 54.840 0.157 0.000 0.752 332 L CB -1.052 41.066 42.059 0.099 0.000 0.899 332 L HN 0.247 nan 8.230 nan 0.000 0.433 333 A N -1.027 121.930 122.820 0.229 0.000 1.898 333 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 333 A C 2.186 179.883 177.584 0.188 0.000 1.181 333 A CA 1.906 54.105 52.037 0.269 0.000 0.620 333 A CB -0.465 18.883 19.000 0.580 0.000 0.819 333 A HN 0.428 nan 8.150 nan 0.000 0.442 334 M N -1.532 118.227 119.600 0.265 0.000 2.080 334 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 334 M C 2.132 178.344 176.300 -0.146 0.000 1.068 334 M CA 1.367 56.776 55.300 0.181 0.000 1.109 334 M CB -1.511 31.319 32.600 0.384 0.000 1.342 334 M HN 0.551 nan 8.290 nan 0.000 0.405 335 F N 1.491 121.088 119.950 -0.589 0.000 2.069 335 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 335 F C 2.089 177.550 175.800 -0.564 0.000 1.113 335 F CA 1.633 58.988 58.000 -1.075 0.000 1.214 335 F CB -0.598 37.873 39.000 -0.882 0.000 0.978 335 F HN 0.022 nan 8.300 nan 0.000 0.474 336 L N -0.178 120.724 121.223 -0.536 0.000 2.046 336 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 336 L C 2.803 179.413 176.870 -0.434 0.000 1.077 336 L CA 1.313 55.816 54.840 -0.562 0.000 0.747 336 L CB -1.671 40.181 42.059 -0.345 0.000 0.896 336 L HN 0.355 nan 8.230 nan 0.000 0.432 337 G N -0.607 108.042 108.800 -0.252 0.000 2.432 337 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 337 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 337 G C 1.498 176.303 174.900 -0.158 0.000 1.135 337 G CA 0.620 45.634 45.100 -0.144 0.000 0.767 337 G HN 0.384 nan 8.290 nan 0.000 0.550 338 E N -0.301 119.761 120.200 -0.230 0.000 2.152 338 E HA 0.088 4.438 4.350 -0.000 0.000 0.192 338 E C 2.484 178.866 176.600 -0.363 0.000 0.983 338 E CA 0.090 56.339 56.400 -0.253 0.000 0.818 338 E CB -0.125 29.454 29.700 -0.202 0.000 0.758 338 E HN 0.388 nan 8.360 nan 0.000 0.467 339 L N 0.716 121.626 121.223 -0.522 0.000 2.191 339 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 339 L C 2.545 179.178 176.870 -0.395 0.000 1.103 339 L CA 1.283 55.825 54.840 -0.497 0.000 0.769 339 L CB -0.468 41.213 42.059 -0.631 0.000 0.908 339 L HN 0.255 nan 8.230 nan 0.000 0.438 340 S N -0.217 115.184 115.700 -0.498 0.000 2.447 340 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 340 S C 1.859 176.322 174.600 -0.228 0.000 1.006 340 S CA 0.555 58.363 58.200 -0.654 0.000 0.957 340 S CB -0.454 62.218 63.200 -0.880 0.000 0.773 340 S HN 0.404 nan 8.310 nan 0.000 0.507 341 L N 0.618 121.714 121.223 -0.213 0.000 2.201 341 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 341 L C 2.281 179.116 176.870 -0.058 0.000 1.105 341 L CA 0.647 55.403 54.840 -0.142 0.000 0.775 341 L CB -0.550 41.358 42.059 -0.251 0.000 0.913 341 L HN 0.323 nan 8.230 nan 0.000 0.440 342 I N -0.601 119.927 120.570 -0.071 0.000 2.439 342 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 342 I C 0.333 176.498 176.117 0.080 0.000 1.139 342 I CA 1.127 62.415 61.300 -0.019 0.000 1.438 342 I CB -0.534 37.391 38.000 -0.126 0.000 1.085 342 I HN 0.197 nan 8.210 nan 0.000 0.427 343 D N 1.381 121.869 120.400 0.147 0.000 2.472 343 D HA 0.356 4.996 4.640 -0.000 0.000 0.234 343 D C 1.190 177.589 176.300 0.165 0.000 1.088 343 D CA -0.014 54.100 54.000 0.190 0.000 0.882 343 D CB 1.971 42.921 40.800 0.250 0.000 1.037 343 D HN -0.025 nan 8.370 nan 0.000 0.520 344 A N 2.439 125.310 122.820 0.085 0.000 1.927 344 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 344 A C 1.069 178.637 177.584 -0.027 0.000 1.185 344 A CA 1.316 53.373 52.037 0.033 0.000 0.639 344 A CB -0.044 18.932 19.000 -0.040 0.000 0.820 344 A HN 0.417 nan 8.150 nan 0.000 0.451 345 D N -1.269 119.097 120.400 -0.057 0.000 2.274 345 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 345 D C -1.920 174.278 176.300 -0.170 0.000 1.104 345 D CA -2.040 51.887 54.000 -0.121 0.000 0.840 345 D CB 1.557 42.295 40.800 -0.103 0.000 1.100 345 D HN 0.126 nan 8.370 nan 0.000 0.477 346 P HA 0.038 nan 4.420 nan 0.000 0.275 346 P C 0.587 177.678 177.300 -0.349 0.000 1.310 346 P CA -0.009 62.877 63.100 -0.357 0.000 0.904 346 P CB 0.186 31.677 31.700 -0.348 0.000 1.381 347 Y N 0.017 120.364 120.300 0.078 0.000 2.403 347 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 347 Y C 2.170 178.111 175.900 0.067 0.000 1.143 347 Y CA 0.568 58.755 58.100 0.145 0.000 1.257 347 Y CB -1.253 37.268 38.460 0.101 0.000 0.984 347 Y HN -0.091 nan 8.280 nan 0.000 0.550 348 L N 0.873 122.143 121.223 0.079 0.000 2.275 348 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 348 L C 2.147 179.001 176.870 -0.027 0.000 1.119 348 L CA 1.584 56.453 54.840 0.047 0.000 0.790 348 L CB -0.586 41.480 42.059 0.012 0.000 0.919 348 L HN 0.297 nan 8.230 nan 0.000 0.443 349 K N -2.740 117.561 120.400 -0.165 0.000 2.444 349 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 349 K C -0.463 175.926 176.600 -0.351 0.000 1.024 349 K CA 0.026 56.138 56.287 -0.293 0.000 1.077 349 K CB -0.013 32.227 32.500 -0.433 0.000 0.833 349 K HN 0.048 nan 8.250 nan 0.000 0.517 350 Y N 1.309 121.611 120.300 0.004 0.000 2.420 350 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 350 Y C 0.280 176.172 175.900 -0.013 0.000 1.094 350 Y CA -1.412 56.681 58.100 -0.012 0.000 1.126 350 Y CB 1.230 39.702 38.460 0.019 0.000 1.217 350 Y HN -0.166 nan 8.280 nan 0.000 0.462 351 L N 4.533 125.831 121.223 0.125 0.000 2.417 351 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 351 L C -1.479 175.388 176.870 -0.005 0.000 1.158 351 L CA -1.552 53.309 54.840 0.034 0.000 0.819 351 L CB 0.876 42.927 42.059 -0.015 0.000 1.112 351 L HN 0.469 nan 8.230 nan 0.000 0.458 352 P HA -0.213 nan 4.420 nan 0.000 0.216 352 P C 1.576 178.771 177.300 -0.175 0.000 1.154 352 P CA 1.567 64.675 63.100 0.013 0.000 0.865 352 P CB 0.166 31.965 31.700 0.166 0.000 0.789 353 S N -1.644 113.701 115.700 -0.591 0.000 2.399 353 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 353 S C 1.944 176.465 174.600 -0.132 0.000 1.022 353 S CA 1.346 59.031 58.200 -0.859 0.000 0.983 353 S CB -1.599 60.929 63.200 -1.120 0.000 0.803 353 S HN -0.029 nan 8.310 nan 0.000 0.480 354 V N 1.744 121.541 119.914 -0.194 0.000 2.407 354 V HA 0.026 4.146 4.120 -0.000 0.000 0.245 354 V C 2.422 178.373 176.094 -0.239 0.000 1.041 354 V CA 1.342 63.444 62.300 -0.330 0.000 1.040 354 V CB -0.626 30.981 31.823 -0.360 0.000 0.671 354 V HN 0.450 nan 8.190 nan 0.000 0.455 355 I N 0.628 121.111 120.570 -0.144 0.000 2.179 355 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 355 I C 2.697 178.781 176.117 -0.056 0.000 1.088 355 I CA 1.554 62.780 61.300 -0.124 0.000 1.357 355 I CB -0.549 37.415 38.000 -0.060 0.000 1.051 355 I HN 0.295 nan 8.210 nan 0.000 0.409 356 A N 0.883 123.713 122.820 0.016 0.000 1.908 356 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 356 A C 2.428 180.220 177.584 0.347 0.000 1.181 356 A CA 2.065 54.180 52.037 0.130 0.000 0.627 356 A CB -1.500 17.526 19.000 0.044 0.000 0.818 356 A HN 0.479 nan 8.150 nan 0.000 0.445 357 G N -0.609 108.377 108.800 0.310 0.000 2.421 357 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 357 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 357 G C 1.778 176.600 174.900 -0.131 0.000 1.171 357 G CA 1.593 46.699 45.100 0.010 0.000 0.775 357 G HN 0.836 nan 8.290 nan 0.000 0.543 358 A N 1.194 123.911 122.820 -0.171 0.000 1.877 358 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 358 A C 2.836 180.436 177.584 0.027 0.000 1.186 358 A CA 2.366 54.323 52.037 -0.133 0.000 0.620 358 A CB -0.866 18.013 19.000 -0.201 0.000 0.822 358 A HN 0.842 nan 8.150 nan 0.000 0.443 359 A N -1.347 121.504 122.820 0.053 0.000 1.933 359 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 359 A C 2.042 179.764 177.584 0.230 0.000 1.175 359 A CA 1.682 53.769 52.037 0.084 0.000 0.628 359 A CB -0.684 18.349 19.000 0.055 0.000 0.814 359 A HN 0.630 nan 8.150 nan 0.000 0.444 360 F N 0.068 120.158 119.950 0.233 0.000 2.084 360 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 360 F C 2.239 178.245 175.800 0.344 0.000 1.111 360 F CA 2.157 60.383 58.000 0.377 0.000 1.224 360 F CB -0.725 38.622 39.000 0.579 0.000 0.991 360 F HN 0.499 nan 8.300 nan 0.000 0.471 361 H N -0.290 118.931 119.070 0.252 0.000 2.319 361 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 361 H C 2.124 177.478 175.328 0.045 0.000 1.092 361 H CA 2.379 58.506 56.048 0.132 0.000 1.302 361 H CB -0.663 29.143 29.762 0.073 0.000 1.373 361 H HN 0.282 nan 8.280 nan 0.000 0.497 362 L N 0.413 121.610 121.223 -0.043 0.000 2.012 362 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 362 L C 2.561 179.426 176.870 -0.008 0.000 1.073 362 L CA 2.050 56.865 54.840 -0.041 0.000 0.748 362 L CB -1.342 40.747 42.059 0.049 0.000 0.891 362 L HN 0.471 nan 8.230 nan 0.000 0.431 363 A N -1.146 121.665 122.820 -0.015 0.000 1.877 363 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 363 A C 2.224 179.768 177.584 -0.066 0.000 1.186 363 A CA 1.782 53.818 52.037 -0.002 0.000 0.620 363 A CB -0.990 18.038 19.000 0.046 0.000 0.822 363 A HN 0.409 nan 8.150 nan 0.000 0.443 364 L N -1.619 119.485 121.223 -0.198 0.000 1.990 364 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 364 L C 2.317 179.119 176.870 -0.114 0.000 1.072 364 L CA 2.404 57.107 54.840 -0.229 0.000 0.755 364 L CB -1.020 40.811 42.059 -0.381 0.000 0.889 364 L HN 0.532 nan 8.230 nan 0.000 0.432 365 Y N 0.022 120.139 120.300 -0.304 0.000 2.145 365 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 365 Y C 2.533 178.363 175.900 -0.117 0.000 1.145 365 Y CA 2.374 60.327 58.100 -0.244 0.000 1.148 365 Y CB -0.783 37.449 38.460 -0.381 0.000 0.981 365 Y HN 0.249 nan 8.280 nan 0.000 0.507 366 T N -0.689 113.875 114.554 0.016 0.000 2.684 366 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 366 T C 2.024 176.694 174.700 -0.049 0.000 1.036 366 T CA 1.949 64.055 62.100 0.009 0.000 1.148 366 T CB -0.789 68.186 68.868 0.178 0.000 0.863 366 T HN 0.197 nan 8.240 nan 0.000 0.436 367 V N 1.447 121.338 119.914 -0.038 0.000 2.535 367 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 367 V C 2.652 178.700 176.094 -0.077 0.000 1.045 367 V CA 1.856 64.128 62.300 -0.047 0.000 1.058 367 V CB -0.469 31.335 31.823 -0.032 0.000 0.689 367 V HN 0.736 nan 8.190 nan 0.000 0.461 368 T N -4.025 110.472 114.554 -0.095 0.000 3.040 368 T HA 0.376 4.726 4.350 -0.000 0.000 0.266 368 T C 1.503 176.136 174.700 -0.111 0.000 1.005 368 T CA 0.959 63.006 62.100 -0.088 0.000 0.906 368 T CB 0.975 69.806 68.868 -0.062 0.000 1.082 368 T HN 0.838 nan 8.240 nan 0.000 0.531 369 G N 1.391 110.077 108.800 -0.191 0.000 2.212 369 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 369 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 369 G C -0.004 174.862 174.900 -0.056 0.000 0.978 369 G CA 0.415 45.364 45.100 -0.251 0.000 0.632 369 G HN 0.705 nan 8.290 nan 0.000 0.537 370 Q N 0.145 119.944 119.800 -0.001 0.000 2.318 370 Q HA 0.664 5.004 4.340 -0.000 0.000 0.222 370 Q C 0.124 176.224 176.000 0.167 0.000 1.003 370 Q CA 0.176 56.024 55.803 0.076 0.000 0.936 370 Q CB 1.087 29.846 28.738 0.035 0.000 1.204 370 Q HN 0.288 nan 8.270 nan 0.000 0.524 371 S N -0.556 115.277 115.700 0.220 0.000 2.715 371 S HA 0.271 4.741 4.470 -0.000 0.000 0.307 371 S C -1.287 173.576 174.600 0.438 0.000 1.119 371 S CA -0.829 57.605 58.200 0.389 0.000 0.937 371 S CB 0.732 64.183 63.200 0.418 0.000 1.150 371 S HN 0.636 nan 8.310 nan 0.000 0.521 372 W N 5.627 127.210 121.300 0.471 0.000 2.589 372 W HA -0.014 4.646 4.660 -0.000 0.000 0.350 372 W C -2.462 174.166 176.519 0.182 0.000 1.201 372 W CA -0.738 56.781 57.345 0.289 0.000 1.225 372 W CB 0.034 29.555 29.460 0.101 0.000 1.226 372 W HN 0.326 nan 8.180 nan 0.000 0.578 373 P HA -0.126 nan 4.420 nan 0.000 0.268 373 P C 0.394 177.513 177.300 -0.302 0.000 1.205 373 P CA 0.504 63.509 63.100 -0.158 0.000 0.771 373 P CB 1.074 32.732 31.700 -0.069 0.000 0.858 374 E N 2.950 123.073 120.200 -0.129 0.000 2.070 374 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 374 E C 1.946 178.464 176.600 -0.137 0.000 1.004 374 E CA 2.472 58.812 56.400 -0.101 0.000 0.805 374 E CB -0.806 28.873 29.700 -0.034 0.000 0.744 374 E HN 0.528 nan 8.360 nan 0.000 0.451 375 S N -0.103 115.532 115.700 -0.108 0.000 2.383 375 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 375 S C 2.112 176.610 174.600 -0.171 0.000 1.030 375 S CA 1.373 59.544 58.200 -0.048 0.000 1.002 375 S CB -0.595 62.650 63.200 0.074 0.000 0.829 375 S HN 0.331 nan 8.310 nan 0.000 0.467 376 L N 0.431 121.392 121.223 -0.437 0.000 2.240 376 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 376 L C 2.476 179.040 176.870 -0.511 0.000 1.106 376 L CA 0.714 55.109 54.840 -0.743 0.000 0.793 376 L CB -0.458 40.743 42.059 -1.429 0.000 0.927 376 L HN 0.316 nan 8.230 nan 0.000 0.446 377 I N -0.448 119.893 120.570 -0.382 0.000 2.202 377 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 377 I C 2.729 178.820 176.117 -0.042 0.000 1.091 377 I CA 1.248 62.533 61.300 -0.025 0.000 1.368 377 I CB -0.257 37.759 38.000 0.027 0.000 1.058 377 I HN 0.215 nan 8.210 nan 0.000 0.410 378 R N 0.686 121.135 120.500 -0.085 0.000 2.073 378 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 378 R C 2.356 178.600 176.300 -0.094 0.000 1.134 378 R CA 1.381 57.445 56.100 -0.059 0.000 0.952 378 R CB -0.351 29.926 30.300 -0.038 0.000 0.850 378 R HN 0.306 nan 8.270 nan 0.000 0.433 379 K N 0.537 120.834 120.400 -0.172 0.000 2.026 379 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 379 K C 1.988 178.416 176.600 -0.286 0.000 1.048 379 K CA 2.023 58.150 56.287 -0.267 0.000 0.929 379 K CB -0.008 32.199 32.500 -0.487 0.000 0.713 379 K HN 0.281 nan 8.250 nan 0.000 0.439 380 T N -4.041 110.358 114.554 -0.258 0.000 3.051 380 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 380 T C 1.405 175.870 174.700 -0.392 0.000 1.085 380 T CA 0.675 62.611 62.100 -0.275 0.000 1.109 380 T CB 0.316 69.027 68.868 -0.261 0.000 0.921 380 T HN 0.423 nan 8.240 nan 0.000 0.488 381 G N 0.656 109.360 108.800 -0.160 0.000 2.179 381 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 381 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 381 G C -0.268 174.680 174.900 0.080 0.000 0.977 381 G CA 0.171 45.233 45.100 -0.063 0.000 0.641 381 G HN 0.593 nan 8.290 nan 0.000 0.533 382 Y N 1.714 122.104 120.300 0.150 0.000 2.308 382 Y HA 0.618 5.168 4.550 -0.000 0.000 0.329 382 Y C 1.165 177.183 175.900 0.196 0.000 1.111 382 Y CA -0.831 57.328 58.100 0.098 0.000 1.179 382 Y CB 1.295 39.751 38.460 -0.007 0.000 1.201 382 Y HN 0.315 nan 8.280 nan 0.000 0.483 383 T N -0.641 114.040 114.554 0.212 0.000 2.952 383 T HA 0.301 4.651 4.350 -0.000 0.000 0.286 383 T C 0.804 175.469 174.700 -0.058 0.000 1.024 383 T CA -0.843 61.352 62.100 0.158 0.000 1.029 383 T CB 1.302 70.226 68.868 0.094 0.000 1.094 383 T HN 0.414 nan 8.240 nan 0.000 0.515 384 L N 0.602 121.804 121.223 -0.036 0.000 2.127 384 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 384 L C 2.514 179.247 176.870 -0.227 0.000 1.089 384 L CA 1.871 56.567 54.840 -0.239 0.000 0.757 384 L CB -1.283 40.677 42.059 -0.166 0.000 0.899 384 L HN 0.955 nan 8.230 nan 0.000 0.434 385 E N -0.607 119.520 120.200 -0.120 0.000 2.051 385 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 385 E C 2.356 178.884 176.600 -0.120 0.000 0.991 385 E CA 1.672 58.013 56.400 -0.099 0.000 0.799 385 E CB -0.307 29.366 29.700 -0.046 0.000 0.748 385 E HN 0.599 nan 8.360 nan 0.000 0.449 386 S N -0.137 115.495 115.700 -0.114 0.000 2.399 386 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 386 S C 1.982 176.435 174.600 -0.245 0.000 1.022 386 S CA 1.103 59.222 58.200 -0.136 0.000 0.983 386 S CB -0.480 62.672 63.200 -0.080 0.000 0.803 386 S HN 0.333 nan 8.310 nan 0.000 0.480 387 L N 0.949 121.969 121.223 -0.339 0.000 2.554 387 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 387 L C 2.577 179.252 176.870 -0.325 0.000 1.137 387 L CA 0.508 55.090 54.840 -0.430 0.000 0.863 387 L CB -0.373 41.322 42.059 -0.605 0.000 0.985 387 L HN 0.344 nan 8.230 nan 0.000 0.451 388 K N 1.155 121.410 120.400 -0.242 0.000 2.020 388 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 388 K C -0.512 176.011 176.600 -0.129 0.000 1.050 388 K CA 1.821 58.004 56.287 -0.173 0.000 0.929 388 K CB -0.763 31.663 32.500 -0.124 0.000 0.714 388 K HN 0.127 nan 8.250 nan 0.000 0.443 389 P HA -0.201 nan 4.420 nan 0.000 0.214 389 P C 1.563 178.810 177.300 -0.088 0.000 1.163 389 P CA 1.292 64.378 63.100 -0.022 0.000 0.889 389 P CB -0.128 31.611 31.700 0.065 0.000 0.790 390 C N -1.243 117.842 119.300 -0.359 0.000 2.429 390 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 390 C C 2.512 177.316 174.990 -0.310 0.000 1.262 390 C CA 0.547 59.100 59.018 -0.776 0.000 1.733 390 C CB -2.004 25.107 27.740 -1.048 0.000 2.010 390 C HN 0.089 nan 8.230 nan 0.000 0.483 391 L N 0.870 121.956 121.223 -0.227 0.000 2.042 391 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 391 L C 2.427 179.298 176.870 0.002 0.000 1.076 391 L CA 2.086 56.862 54.840 -0.108 0.000 0.749 391 L CB -0.860 41.113 42.059 -0.144 0.000 0.893 391 L HN 0.286 nan 8.230 nan 0.000 0.432 392 M N -1.199 118.400 119.600 -0.003 0.000 2.117 392 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 392 M C 1.942 178.299 176.300 0.095 0.000 1.065 392 M CA 1.434 56.772 55.300 0.064 0.000 1.114 392 M CB -1.360 31.259 32.600 0.033 0.000 1.361 392 M HN 0.228 nan 8.290 nan 0.000 0.408 393 D N 0.349 120.792 120.400 0.071 0.000 2.097 393 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 393 D C 2.115 178.543 176.300 0.215 0.000 0.984 393 D CA 0.941 55.002 54.000 0.102 0.000 0.826 393 D CB -0.289 40.552 40.800 0.068 0.000 0.973 393 D HN 0.168 nan 8.370 nan 0.000 0.460 394 L N 0.683 122.043 121.223 0.228 0.000 2.046 394 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 394 L C 2.260 179.284 176.870 0.257 0.000 1.077 394 L CA 1.771 56.741 54.840 0.218 0.000 0.747 394 L CB -0.723 41.373 42.059 0.062 0.000 0.896 394 L HN 0.220 nan 8.230 nan 0.000 0.432 395 H N -1.833 117.316 119.070 0.132 0.000 2.352 395 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 395 H C 2.172 177.595 175.328 0.159 0.000 1.097 395 H CA 1.486 57.634 56.048 0.167 0.000 1.311 395 H CB 0.423 30.248 29.762 0.105 0.000 1.377 395 H HN 0.344 nan 8.280 nan 0.000 0.504 396 Q N 0.011 119.875 119.800 0.107 0.000 2.050 396 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 396 Q C 2.379 178.435 176.000 0.094 0.000 0.980 396 Q CA 2.187 57.996 55.803 0.010 0.000 0.840 396 Q CB -0.352 28.401 28.738 0.025 0.000 0.898 396 Q HN 0.389 nan 8.270 nan 0.000 0.424 397 T N -0.085 114.575 114.554 0.177 0.000 2.788 397 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 397 T C 1.240 176.069 174.700 0.215 0.000 1.044 397 T CA 1.330 63.548 62.100 0.195 0.000 1.139 397 T CB -0.464 68.543 68.868 0.231 0.000 0.867 397 T HN 0.319 nan 8.240 nan 0.000 0.454 398 Y N 1.843 122.190 120.300 0.078 0.000 2.163 398 Y HA 0.007 4.557 4.550 -0.000 0.000 0.288 398 Y C 2.023 177.990 175.900 0.111 0.000 1.136 398 Y CA 0.632 58.797 58.100 0.108 0.000 1.147 398 Y CB -0.929 37.636 38.460 0.175 0.000 0.987 398 Y HN 0.169 nan 8.280 nan 0.000 0.509 399 L N -0.088 121.192 121.223 0.095 0.000 2.042 399 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 399 L C 2.135 179.019 176.870 0.023 0.000 1.076 399 L CA 1.904 56.711 54.840 -0.055 0.000 0.749 399 L CB -0.470 41.495 42.059 -0.158 0.000 0.893 399 L HN 0.043 nan 8.230 nan 0.000 0.432 400 K N -0.260 120.183 120.400 0.070 0.000 2.444 400 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 400 K C 2.035 178.724 176.600 0.149 0.000 1.024 400 K CA 0.458 56.798 56.287 0.088 0.000 1.077 400 K CB 0.101 32.647 32.500 0.077 0.000 0.833 400 K HN 0.201 nan 8.250 nan 0.000 0.517 401 A N 2.551 125.485 122.820 0.190 0.000 1.958 401 A HA -0.143 4.177 4.320 -0.000 0.000 0.221 401 A C -0.558 177.153 177.584 0.211 0.000 1.178 401 A CA 1.442 53.610 52.037 0.218 0.000 0.642 401 A CB -1.245 17.930 19.000 0.292 0.000 0.816 401 A HN 0.170 nan 8.150 nan 0.000 0.453 402 P HA -0.117 nan 4.420 nan 0.000 0.221 402 P C 0.876 178.251 177.300 0.125 0.000 1.150 402 P CA 1.254 64.439 63.100 0.142 0.000 0.800 402 P CB -0.041 31.723 31.700 0.106 0.000 0.787 403 Q N -2.305 117.566 119.800 0.119 0.000 2.220 403 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 403 Q C 0.474 176.536 176.000 0.103 0.000 0.865 403 Q CA -0.200 55.657 55.803 0.090 0.000 0.960 403 Q CB -0.228 28.543 28.738 0.053 0.000 1.097 403 Q HN 0.344 nan 8.270 nan 0.000 0.493 404 H N 0.826 119.933 119.070 0.062 0.000 2.732 404 H HA 0.234 4.790 4.556 -0.000 0.000 0.351 404 H C 0.771 176.133 175.328 0.057 0.000 1.090 404 H CA 0.602 56.685 56.048 0.058 0.000 1.431 404 H CB 1.394 31.194 29.762 0.064 0.000 1.447 404 H HN 0.207 nan 8.280 nan 0.000 0.582 405 A N 4.642 127.469 122.820 0.011 0.000 1.978 405 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 405 A C 0.921 178.661 177.584 0.260 0.000 1.170 405 A CA 1.091 53.192 52.037 0.106 0.000 0.636 405 A CB -0.077 18.921 19.000 -0.003 0.000 0.810 405 A HN 0.677 nan 8.150 nan 0.000 0.448 406 Q N -0.404 119.720 119.800 0.540 0.000 2.256 406 Q HA 0.453 4.793 4.340 -0.000 0.000 0.254 406 Q C 0.208 176.304 176.000 0.158 0.000 0.916 406 Q CA 0.005 55.967 55.803 0.264 0.000 0.932 406 Q CB 1.407 30.244 28.738 0.166 0.000 1.207 406 Q HN 0.365 nan 8.270 nan 0.000 0.426 407 Q N 0.534 120.410 119.800 0.127 0.000 2.164 407 Q HA 0.194 4.534 4.340 -0.000 0.000 0.226 407 Q C 0.783 176.852 176.000 0.115 0.000 0.813 407 Q CA 0.060 55.934 55.803 0.118 0.000 0.978 407 Q CB 0.866 29.677 28.738 0.123 0.000 1.149 407 Q HN 0.565 nan 8.270 nan 0.000 0.489 408 S N 1.249 117.011 115.700 0.104 0.000 2.374 408 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 408 S C 1.919 176.599 174.600 0.134 0.000 1.037 408 S CA 1.125 59.389 58.200 0.107 0.000 1.024 408 S CB -0.096 63.161 63.200 0.095 0.000 0.861 408 S HN 0.356 nan 8.310 nan 0.000 0.456 409 I N 0.844 121.494 120.570 0.133 0.000 2.252 409 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 409 I C 2.666 179.028 176.117 0.408 0.000 1.102 409 I CA 1.093 62.529 61.300 0.227 0.000 1.385 409 I CB -0.306 37.730 38.000 0.059 0.000 1.064 409 I HN 0.178 nan 8.210 nan 0.000 0.414 410 R N 0.526 121.243 120.500 0.362 0.000 2.081 410 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 410 R C 2.243 178.664 176.300 0.201 0.000 1.131 410 R CA 1.101 57.409 56.100 0.347 0.000 0.960 410 R CB -0.236 30.224 30.300 0.267 0.000 0.856 410 R HN 0.322 nan 8.270 nan 0.000 0.436 411 E N 0.912 121.213 120.200 0.168 0.000 2.077 411 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 411 E C 1.795 178.465 176.600 0.117 0.000 0.989 411 E CA 1.136 57.607 56.400 0.118 0.000 0.800 411 E CB -0.162 29.598 29.700 0.100 0.000 0.746 411 E HN 0.290 nan 8.360 nan 0.000 0.452 412 K N -0.034 120.456 120.400 0.150 0.000 2.057 412 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 412 K C 1.397 178.020 176.600 0.038 0.000 1.049 412 K CA 1.113 57.463 56.287 0.104 0.000 0.931 412 K CB -0.162 32.409 32.500 0.118 0.000 0.714 412 K HN 0.099 nan 8.250 nan 0.000 0.440 413 Y N 1.213 121.528 120.300 0.025 0.000 2.477 413 Y HA 0.052 4.602 4.550 0.000 0.000 0.303 413 Y C 0.971 176.847 175.900 -0.040 0.000 1.202 413 Y CA 0.411 58.476 58.100 -0.059 0.000 1.282 413 Y CB 0.244 38.554 38.460 -0.250 0.000 1.071 413 Y HN 0.158 nan 8.280 nan 0.000 0.510 414 K N -1.571 118.877 120.400 0.079 0.000 2.397 414 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 414 K C -0.028 176.594 176.600 0.037 0.000 1.022 414 K CA -0.213 56.099 56.287 0.041 0.000 1.141 414 K CB 0.143 32.662 32.500 0.032 0.000 0.857 414 K HN 0.010 nan 8.250 nan 0.000 0.514 415 N N 0.716 119.445 118.700 0.048 0.000 2.467 415 N HA 0.068 4.808 4.740 -0.000 0.000 0.262 415 N C 0.455 175.922 175.510 -0.070 0.000 1.234 415 N CA 0.049 53.093 53.050 -0.010 0.000 0.952 415 N CB 1.194 39.668 38.487 -0.021 0.000 1.158 415 N HN 0.009 nan 8.380 nan 0.000 0.463 416 S N 0.831 116.462 115.700 -0.114 0.000 2.356 416 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 416 S C 1.529 175.937 174.600 -0.320 0.000 1.032 416 S CA 1.350 59.459 58.200 -0.152 0.000 1.005 416 S CB -0.309 62.820 63.200 -0.118 0.000 0.867 416 S HN 0.708 nan 8.310 nan 0.000 0.449 417 K N 0.272 120.437 120.400 -0.391 0.000 2.218 417 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 417 K C 0.699 176.794 176.600 -0.842 0.000 1.046 417 K CA 1.602 57.527 56.287 -0.603 0.000 0.933 417 K CB -0.418 31.686 32.500 -0.660 0.000 0.728 417 K HN 0.397 nan 8.250 nan 0.000 0.454 418 Y N 0.550 120.621 120.300 -0.383 0.000 2.555 418 Y HA 0.184 4.734 4.550 0.000 0.000 0.259 418 Y C -0.233 175.583 175.900 -0.140 0.000 1.179 418 Y CA -0.593 57.349 58.100 -0.263 0.000 1.230 418 Y CB -0.225 38.102 38.460 -0.223 0.000 1.146 418 Y HN 0.170 nan 8.280 nan 0.000 0.526 419 H N -1.634 117.478 119.070 0.070 0.000 2.861 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.289 419 H C 1.706 177.064 175.328 0.050 0.000 1.176 419 H CA 0.719 56.795 56.048 0.047 0.000 1.146 419 H CB -1.704 28.088 29.762 0.050 0.000 1.330 419 H HN 0.558 nan 8.280 nan 0.000 0.379 420 G N 0.152 109.014 108.800 0.104 0.000 2.321 420 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.287 420 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.287 420 G C 1.328 176.254 174.900 0.042 0.000 1.018 420 G CA 1.663 46.801 45.100 0.065 0.000 0.855 420 G HN 1.026 nan 8.290 nan 0.000 0.507 421 V N -1.653 118.304 119.914 0.072 0.000 2.688 421 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 421 V C 2.684 178.651 176.094 -0.211 0.000 1.084 421 V CA 2.648 64.947 62.300 -0.001 0.000 1.103 421 V CB -0.804 31.064 31.823 0.076 0.000 0.688 421 V HN 1.189 nan 8.190 nan 0.000 0.480 422 S N 0.242 115.693 115.700 -0.416 0.000 2.507 422 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 422 S C 1.715 176.205 174.600 -0.184 0.000 0.988 422 S CA 1.431 59.209 58.200 -0.704 0.000 0.944 422 S CB -0.634 62.152 63.200 -0.690 0.000 0.762 422 S HN 0.634 nan 8.310 nan 0.000 0.526 423 L N 0.357 121.534 121.223 -0.076 0.000 2.446 423 L HA 0.330 4.670 4.340 -0.000 0.000 0.219 423 L C 0.628 177.516 176.870 0.029 0.000 1.116 423 L CA -0.054 54.785 54.840 -0.000 0.000 0.844 423 L CB -0.280 41.783 42.059 0.007 0.000 0.970 423 L HN 0.253 nan 8.230 nan 0.000 0.457 424 L N 0.599 121.849 121.223 0.045 0.000 2.483 424 L HA -0.034 4.306 4.340 -0.000 0.000 0.276 424 L C 0.330 177.246 176.870 0.078 0.000 1.213 424 L CA 0.327 55.212 54.840 0.074 0.000 0.843 424 L CB 0.053 42.181 42.059 0.115 0.000 1.107 424 L HN 0.203 nan 8.230 nan 0.000 0.487 425 N N 3.592 122.306 118.700 0.023 0.000 2.444 425 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 425 N C -2.273 173.169 175.510 -0.114 0.000 1.069 425 N CA -1.307 51.715 53.050 -0.046 0.000 0.965 425 N CB 0.827 39.295 38.487 -0.032 0.000 1.092 425 N HN 0.409 nan 8.380 nan 0.000 0.476 426 P HA 0.149 nan 4.420 nan 0.000 0.275 426 P C -2.602 174.645 177.300 -0.088 0.000 1.228 426 P CA -1.060 61.754 63.100 -0.477 0.000 0.786 426 P CB 0.231 31.243 31.700 -1.146 0.000 0.927 427 P HA 0.003 nan 4.420 nan 0.000 0.267 427 P C 0.800 178.221 177.300 0.202 0.000 1.200 427 P CA 0.141 63.304 63.100 0.106 0.000 0.772 427 P CB 1.107 32.904 31.700 0.161 0.000 0.855 428 E N 0.595 120.877 120.200 0.138 0.000 2.152 428 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 428 E C 0.147 176.882 176.600 0.225 0.000 0.983 428 E CA 0.796 57.277 56.400 0.135 0.000 0.818 428 E CB 0.307 30.049 29.700 0.070 0.000 0.758 428 E HN 0.483 nan 8.360 nan 0.000 0.467 429 T N -1.038 113.652 114.554 0.225 0.000 2.909 429 T HA 0.340 4.690 4.350 -0.000 0.000 0.299 429 T C 0.423 175.208 174.700 0.142 0.000 1.073 429 T CA -0.747 61.483 62.100 0.216 0.000 0.999 429 T CB 1.408 70.356 68.868 0.135 0.000 1.098 429 T HN 0.079 nan 8.240 nan 0.000 0.477 430 L N 3.061 124.294 121.223 0.017 0.000 2.477 430 L HA 0.260 4.600 4.340 -0.000 0.000 0.220 430 L C 1.190 177.964 176.870 -0.159 0.000 1.106 430 L CA 0.404 55.132 54.840 -0.188 0.000 0.851 430 L CB -0.382 41.525 42.059 -0.254 0.000 0.994 430 L HN 0.935 nan 8.230 nan 0.000 0.462 431 N N 0.622 119.312 118.700 -0.017 0.000 2.727 431 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 431 N C -0.293 175.192 175.510 -0.042 0.000 1.048 431 N CA 0.306 53.361 53.050 0.008 0.000 0.714 431 N CB -1.081 37.455 38.487 0.082 0.000 0.959 431 N HN 0.239 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.183 121.223 -0.066 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502