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 1urc_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 0.000 175.815 176.094 -0.465 0.000 1.182 175 V CA 0.000 62.003 62.300 -0.495 0.000 1.235 175 V CB 0.000 31.655 31.823 -0.280 0.000 1.184 176 P HA -0.136 nan 4.420 nan 0.000 0.277 176 P C 0.014 176.974 177.300 -0.567 0.000 1.217 176 P CA 1.424 64.163 63.100 -0.602 0.000 0.802 176 P CB 0.194 31.266 31.700 -1.047 0.000 0.769 177 D N -0.582 119.527 120.400 -0.485 0.000 2.355 177 D HA -0.068 4.572 4.640 -0.000 0.000 0.253 177 D C 0.641 176.872 176.300 -0.115 0.000 1.187 177 D CA 0.406 54.275 54.000 -0.218 0.000 0.900 177 D CB -1.083 39.672 40.800 -0.076 0.000 0.915 177 D HN 0.693 nan 8.370 nan 0.000 0.516 178 Y N -4.723 115.647 120.300 0.117 0.000 2.728 178 Y HA 0.398 4.948 4.550 0.000 0.000 0.256 178 Y C 1.075 177.054 175.900 0.133 0.000 1.112 178 Y CA -0.854 57.307 58.100 0.101 0.000 1.240 178 Y CB -0.395 38.101 38.460 0.060 0.000 1.337 178 Y HN -0.107 nan 8.280 nan 0.000 0.559 179 H N 1.467 120.546 119.070 0.015 0.000 2.387 179 H HA -0.059 4.497 4.556 0.000 0.000 0.299 179 H C 1.613 177.023 175.328 0.136 0.000 1.090 179 H CA 2.200 58.303 56.048 0.091 0.000 1.332 179 H CB 0.320 30.087 29.762 0.009 0.000 1.386 179 H HN 0.375 nan 8.280 nan 0.000 0.516 180 E N 0.280 120.596 120.200 0.193 0.000 2.107 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 180 E C 1.577 178.288 176.600 0.185 0.000 0.982 180 E CA 0.876 57.373 56.400 0.163 0.000 0.809 180 E CB -0.040 29.722 29.700 0.103 0.000 0.756 180 E HN 0.540 nan 8.360 nan 0.000 0.459 181 D N 1.018 121.520 120.400 0.170 0.000 2.097 181 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 181 D C 2.154 178.559 176.300 0.176 0.000 0.989 181 D CA 0.645 54.739 54.000 0.157 0.000 0.827 181 D CB -0.282 40.603 40.800 0.141 0.000 0.966 181 D HN 0.152 nan 8.370 nan 0.000 0.456 182 I N 0.552 121.222 120.570 0.167 0.000 2.127 182 I HA -0.289 3.880 4.170 -0.000 0.000 0.241 182 I C 2.507 178.702 176.117 0.130 0.000 1.075 182 I CA 1.179 62.561 61.300 0.136 0.000 1.334 182 I CB -0.329 37.687 38.000 0.025 0.000 1.040 182 I HN 0.188 nan 8.210 nan 0.000 0.405 183 H N 0.687 119.797 119.070 0.066 0.000 2.422 183 H HA -0.151 4.405 4.556 0.000 0.000 0.298 183 H C 2.077 177.495 175.328 0.150 0.000 1.098 183 H CA 1.969 58.078 56.048 0.102 0.000 1.315 183 H CB 0.056 29.899 29.762 0.135 0.000 1.382 183 H HN 0.241 nan 8.280 nan 0.000 0.523 184 T N 0.327 115.043 114.554 0.270 0.000 2.857 184 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 184 T C 1.634 176.429 174.700 0.158 0.000 1.048 184 T CA 1.153 63.381 62.100 0.213 0.000 1.139 184 T CB -0.444 68.544 68.868 0.201 0.000 0.874 184 T HN 0.389 nan 8.240 nan 0.000 0.455 185 Y N 1.737 122.058 120.300 0.036 0.000 2.184 185 Y HA 0.076 4.626 4.550 -0.000 0.000 0.290 185 Y C 1.933 177.836 175.900 0.005 0.000 1.129 185 Y CA 0.736 58.846 58.100 0.018 0.000 1.144 185 Y CB -0.655 37.809 38.460 0.007 0.000 0.995 185 Y HN 0.113 nan 8.280 nan 0.000 0.513 186 L N -0.320 120.821 121.223 -0.137 0.000 2.079 186 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 186 L C 2.591 179.458 176.870 -0.005 0.000 1.081 186 L CA 1.154 55.878 54.840 -0.193 0.000 0.752 186 L CB -0.459 41.420 42.059 -0.300 0.000 0.896 186 L HN 0.103 nan 8.230 nan 0.000 0.433 187 R N 0.145 120.651 120.500 0.009 0.000 2.115 187 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 187 R C 2.025 178.332 176.300 0.012 0.000 1.111 187 R CA 1.034 57.151 56.100 0.029 0.000 0.976 187 R CB -0.364 29.936 30.300 0.000 0.000 0.870 187 R HN 0.488 nan 8.270 nan 0.000 0.445 188 E N -0.361 119.828 120.200 -0.018 0.000 2.051 188 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 188 E C 1.785 178.331 176.600 -0.090 0.000 0.991 188 E CA 1.121 57.500 56.400 -0.034 0.000 0.799 188 E CB -0.011 29.680 29.700 -0.014 0.000 0.748 188 E HN 0.000 nan 8.360 nan 0.000 0.449 189 M N 0.762 120.234 119.600 -0.213 0.000 2.229 189 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 189 M C 1.945 178.194 176.300 -0.085 0.000 1.063 189 M CA 1.436 56.599 55.300 -0.229 0.000 1.114 189 M CB -0.373 31.976 32.600 -0.418 0.000 1.387 189 M HN 0.150 nan 8.290 nan 0.000 0.420 190 E N -1.113 119.075 120.200 -0.020 0.000 2.274 190 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 190 E C 1.613 178.224 176.600 0.020 0.000 0.996 190 E CA 1.074 57.498 56.400 0.040 0.000 0.840 190 E CB -0.324 29.449 29.700 0.122 0.000 0.772 190 E HN 0.285 nan 8.360 nan 0.000 0.491 191 V N 1.276 121.194 119.914 0.006 0.000 2.453 191 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 191 V C 2.113 178.209 176.094 0.002 0.000 1.048 191 V CA 1.964 64.269 62.300 0.009 0.000 1.049 191 V CB -0.334 31.497 31.823 0.012 0.000 0.672 191 V HN 0.197 nan 8.190 nan 0.000 0.457 192 K N -0.772 119.622 120.400 -0.010 0.000 2.155 192 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 192 K C 1.620 178.214 176.600 -0.009 0.000 1.052 192 K CA 1.272 57.552 56.287 -0.011 0.000 0.948 192 K CB -0.210 32.279 32.500 -0.018 0.000 0.728 192 K HN 0.381 nan 8.250 nan 0.000 0.448 193 C N 1.773 121.070 119.300 -0.006 0.000 2.525 193 C HA 0.190 4.650 4.460 -0.000 0.000 0.313 193 C C 0.419 175.421 174.990 0.019 0.000 1.311 193 C CA -0.841 58.180 59.018 0.004 0.000 1.725 193 C CB -1.276 26.469 27.740 0.008 0.000 1.926 193 C HN 0.233 nan 8.230 nan 0.000 0.595 194 K N 2.293 122.702 120.400 0.016 0.000 2.339 194 K HA 0.209 4.529 4.320 -0.000 0.000 0.286 194 K C -2.159 174.454 176.600 0.022 0.000 1.050 194 K CA -1.045 55.257 56.287 0.025 0.000 0.956 194 K CB 0.538 33.050 32.500 0.020 0.000 0.990 194 K HN 0.091 nan 8.250 nan 0.000 0.475 195 P HA -0.113 nan 4.420 nan 0.000 0.268 195 P C -0.849 176.488 177.300 0.061 0.000 1.189 195 P CA 0.169 63.297 63.100 0.047 0.000 0.771 195 P CB 0.370 32.136 31.700 0.110 0.000 0.822 196 K N 1.252 121.696 120.400 0.073 0.000 2.401 196 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 196 K C 1.094 177.777 176.600 0.139 0.000 1.018 196 K CA 0.099 56.438 56.287 0.086 0.000 0.981 196 K CB 0.061 32.613 32.500 0.087 0.000 0.933 196 K HN 0.157 nan 8.250 nan 0.000 0.477 197 V N 1.667 121.614 119.914 0.055 0.000 2.358 197 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 197 V C 1.805 177.886 176.094 -0.022 0.000 1.047 197 V CA 1.830 64.134 62.300 0.008 0.000 1.035 197 V CB -1.032 30.758 31.823 -0.055 0.000 0.658 197 V HN 0.816 nan 8.190 nan 0.000 0.452 198 G N -0.162 108.638 108.800 0.000 0.000 2.776 198 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 198 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 198 G C 1.252 176.139 174.900 -0.021 0.000 1.145 198 G CA 0.684 45.767 45.100 -0.028 0.000 0.791 198 G HN 0.818 nan 8.290 nan 0.000 0.530 199 Y N -0.635 119.650 120.300 -0.025 0.000 2.242 199 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 199 Y C 2.333 178.225 175.900 -0.013 0.000 1.137 199 Y CA 1.193 59.281 58.100 -0.020 0.000 1.181 199 Y CB -0.411 38.039 38.460 -0.017 0.000 0.989 199 Y HN 0.140 nan 8.280 nan 0.000 0.527 200 M N 2.040 121.360 119.600 -0.466 0.000 2.296 200 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 200 M C 2.133 178.371 176.300 -0.104 0.000 1.064 200 M CA 1.674 56.794 55.300 -0.301 0.000 1.109 200 M CB -0.627 31.695 32.600 -0.463 0.000 1.396 200 M HN 0.509 nan 8.290 nan 0.000 0.430 201 K N -0.842 119.502 120.400 -0.094 0.000 2.432 201 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 201 K C 0.961 177.553 176.600 -0.014 0.000 1.038 201 K CA 1.074 57.331 56.287 -0.050 0.000 0.986 201 K CB -0.082 32.385 32.500 -0.057 0.000 0.782 201 K HN 0.289 nan 8.250 nan 0.000 0.485 202 K N 0.812 121.218 120.400 0.011 0.000 2.373 202 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 202 K C -0.220 176.407 176.600 0.045 0.000 1.025 202 K CA -0.174 56.128 56.287 0.025 0.000 1.115 202 K CB 0.817 33.336 32.500 0.032 0.000 0.858 202 K HN 0.073 nan 8.250 nan 0.000 0.525 203 Q N 1.188 121.026 119.800 0.063 0.000 2.349 203 Q HA 0.119 4.459 4.340 -0.000 0.000 0.254 203 Q C -1.932 174.090 176.000 0.038 0.000 0.980 203 Q CA -1.783 54.061 55.803 0.068 0.000 0.924 203 Q CB 1.182 29.990 28.738 0.117 0.000 1.209 203 Q HN 0.020 nan 8.270 nan 0.000 0.445 204 P HA -0.167 nan 4.420 nan 0.000 0.214 204 P C 0.632 177.945 177.300 0.021 0.000 1.163 204 P CA 1.213 64.324 63.100 0.019 0.000 0.889 204 P CB 0.466 32.175 31.700 0.016 0.000 0.790 205 D N -0.949 119.468 120.400 0.029 0.000 2.350 205 D HA 0.082 4.722 4.640 -0.000 0.000 0.213 205 D C 0.796 177.118 176.300 0.036 0.000 1.031 205 D CA 0.015 54.032 54.000 0.029 0.000 0.861 205 D CB -0.017 40.802 40.800 0.032 0.000 0.926 205 D HN 0.249 nan 8.370 nan 0.000 0.520 206 I N -1.869 118.729 120.570 0.045 0.000 2.785 206 I HA 0.554 4.724 4.170 -0.000 0.000 0.302 206 I C -0.255 175.883 176.117 0.035 0.000 1.069 206 I CA -0.818 60.513 61.300 0.051 0.000 1.045 206 I CB 2.198 40.248 38.000 0.083 0.000 1.236 206 I HN -0.238 nan 8.210 nan 0.000 0.429 207 T N -0.147 114.424 114.554 0.029 0.000 2.942 207 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 207 T C 0.492 175.194 174.700 0.004 0.000 1.044 207 T CA -0.675 61.428 62.100 0.005 0.000 1.023 207 T CB 1.595 70.465 68.868 0.003 0.000 1.123 207 T HN 0.745 nan 8.240 nan 0.000 0.512 208 N N 0.507 119.192 118.700 -0.025 0.000 2.137 208 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 208 N C 2.016 177.544 175.510 0.031 0.000 1.017 208 N CA 1.331 54.373 53.050 -0.013 0.000 0.859 208 N CB -0.151 38.316 38.487 -0.033 0.000 1.002 208 N HN 0.621 nan 8.380 nan 0.000 0.428 209 S N 0.456 116.173 115.700 0.028 0.000 2.383 209 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 209 S C 1.867 176.502 174.600 0.058 0.000 1.026 209 S CA 0.820 59.048 58.200 0.045 0.000 0.981 209 S CB -0.080 63.133 63.200 0.023 0.000 0.818 209 S HN 0.219 nan 8.310 nan 0.000 0.472 210 M N 0.597 120.226 119.600 0.050 0.000 2.175 210 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 210 M C 2.507 178.856 176.300 0.082 0.000 1.063 210 M CA 1.400 56.735 55.300 0.058 0.000 1.119 210 M CB -0.286 32.345 32.600 0.051 0.000 1.377 210 M HN 0.315 nan 8.290 nan 0.000 0.415 211 R N 0.505 121.057 120.500 0.087 0.000 2.075 211 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 211 R C 2.161 178.525 176.300 0.106 0.000 1.126 211 R CA 1.491 57.655 56.100 0.107 0.000 0.963 211 R CB -0.280 30.087 30.300 0.111 0.000 0.858 211 R HN 0.344 nan 8.270 nan 0.000 0.435 212 A N 1.370 124.251 122.820 0.102 0.000 1.903 212 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 212 A C 2.157 179.820 177.584 0.132 0.000 1.191 212 A CA 1.773 53.882 52.037 0.119 0.000 0.638 212 A CB -0.630 18.471 19.000 0.168 0.000 0.823 212 A HN 0.399 nan 8.150 nan 0.000 0.451 213 I N -1.138 119.510 120.570 0.129 0.000 2.394 213 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 213 I C 2.389 178.617 176.117 0.186 0.000 1.136 213 I CA 1.093 62.476 61.300 0.138 0.000 1.425 213 I CB -0.149 37.908 38.000 0.096 0.000 1.079 213 I HN 0.434 nan 8.210 nan 0.000 0.425 214 L N 0.041 121.370 121.223 0.176 0.000 2.044 214 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 214 L C 2.357 179.390 176.870 0.272 0.000 1.075 214 L CA 1.702 56.693 54.840 0.251 0.000 0.747 214 L CB -0.393 41.783 42.059 0.195 0.000 0.903 214 L HN -0.062 nan 8.230 nan 0.000 0.435 215 V N 0.279 120.288 119.914 0.158 0.000 2.343 215 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 215 V C 2.431 178.571 176.094 0.077 0.000 1.051 215 V CA 2.099 64.449 62.300 0.084 0.000 1.036 215 V CB -0.838 31.004 31.823 0.031 0.000 0.654 215 V HN 0.631 nan 8.190 nan 0.000 0.451 216 D N -1.225 119.242 120.400 0.112 0.000 2.144 216 D HA -0.258 4.382 4.640 -0.000 0.000 0.199 216 D C 2.007 178.396 176.300 0.149 0.000 0.984 216 D CA 1.480 55.545 54.000 0.108 0.000 0.834 216 D CB -0.059 40.817 40.800 0.126 0.000 0.955 216 D HN 0.615 nan 8.370 nan 0.000 0.465 217 W N 1.430 122.760 121.300 0.051 0.000 2.421 217 W HA -0.070 4.590 4.660 -0.000 0.000 0.270 217 W C 1.763 178.320 176.519 0.064 0.000 1.233 217 W CA 0.862 58.242 57.345 0.058 0.000 1.226 217 W CB -0.315 29.180 29.460 0.057 0.000 1.121 217 W HN -0.005 nan 8.180 nan 0.000 0.579 218 L N -0.881 120.233 121.223 -0.182 0.000 2.354 218 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 218 L C 2.288 179.033 176.870 -0.207 0.000 1.091 218 L CA 0.235 54.856 54.840 -0.365 0.000 0.828 218 L CB -0.953 40.997 42.059 -0.182 0.000 0.973 218 L HN -0.250 nan 8.230 nan 0.000 0.461 219 V N 0.356 120.213 119.914 -0.094 0.000 2.278 219 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 219 V C 2.432 178.499 176.094 -0.044 0.000 1.062 219 V CA 2.156 64.433 62.300 -0.038 0.000 1.038 219 V CB -0.411 31.419 31.823 0.012 0.000 0.646 219 V HN 0.471 nan 8.190 nan 0.000 0.447 220 E N -0.499 119.660 120.200 -0.069 0.000 2.047 220 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 220 E C 2.251 178.811 176.600 -0.068 0.000 0.987 220 E CA 1.374 57.752 56.400 -0.037 0.000 0.799 220 E CB -0.100 29.604 29.700 0.008 0.000 0.752 220 E HN 0.418 nan 8.360 nan 0.000 0.449 221 V N 0.642 120.420 119.914 -0.227 0.000 2.392 221 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 221 V C 2.238 178.338 176.094 0.010 0.000 1.059 221 V CA 1.933 64.141 62.300 -0.154 0.000 1.051 221 V CB -0.957 30.580 31.823 -0.477 0.000 0.658 221 V HN 0.451 nan 8.190 nan 0.000 0.455 222 G N -0.366 108.411 108.800 -0.037 0.000 2.480 222 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 222 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 222 G C 1.456 176.397 174.900 0.068 0.000 1.200 222 G CA 0.861 45.981 45.100 0.035 0.000 0.782 222 G HN 0.464 nan 8.290 nan 0.000 0.554 223 E N 0.470 120.695 120.200 0.043 0.000 2.058 223 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 223 E C 2.328 178.939 176.600 0.018 0.000 0.997 223 E CA 1.461 57.883 56.400 0.036 0.000 0.801 223 E CB -0.501 29.217 29.700 0.029 0.000 0.746 223 E HN 0.703 nan 8.360 nan 0.000 0.450 224 E N -0.398 119.814 120.200 0.020 0.000 2.118 224 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 224 E C 1.118 177.580 176.600 -0.229 0.000 0.992 224 E CA 1.102 57.459 56.400 -0.071 0.000 0.804 224 E CB -0.200 29.484 29.700 -0.028 0.000 0.741 224 E HN 0.296 nan 8.360 nan 0.000 0.458 225 Y N 0.272 120.546 120.300 -0.044 0.000 2.524 225 Y HA 0.308 4.859 4.550 0.000 0.000 0.266 225 Y C -0.249 175.643 175.900 -0.014 0.000 1.180 225 Y CA -0.078 57.996 58.100 -0.044 0.000 1.244 225 Y CB 0.278 38.687 38.460 -0.084 0.000 1.125 225 Y HN -0.141 nan 8.280 nan 0.000 0.524 226 K N 0.899 121.338 120.400 0.065 0.000 3.490 226 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 226 K C -0.786 175.867 176.600 0.089 0.000 0.916 226 K CA 0.275 56.596 56.287 0.056 0.000 0.718 226 K CB -1.664 30.851 32.500 0.024 0.000 1.477 226 K HN 0.362 nan 8.250 nan 0.000 0.452 227 L N 1.065 122.353 121.223 0.107 0.000 2.399 227 L HA 0.165 4.505 4.340 -0.000 0.000 0.266 227 L C 1.240 178.167 176.870 0.095 0.000 1.114 227 L CA -0.973 53.930 54.840 0.105 0.000 0.804 227 L CB 0.652 42.774 42.059 0.105 0.000 1.146 227 L HN 0.221 nan 8.230 nan 0.000 0.451 228 Q N 1.297 121.152 119.800 0.091 0.000 2.428 228 Q HA -0.025 4.315 4.340 -0.000 0.000 0.276 228 Q C 0.671 176.740 176.000 0.115 0.000 1.059 228 Q CA 0.097 55.957 55.803 0.094 0.000 0.923 228 Q CB 0.337 29.121 28.738 0.077 0.000 1.283 228 Q HN 0.461 nan 8.270 nan 0.000 0.447 229 N N 1.395 120.180 118.700 0.143 0.000 2.289 229 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 229 N C 1.372 176.983 175.510 0.167 0.000 1.016 229 N CA 0.978 54.135 53.050 0.177 0.000 0.872 229 N CB 0.106 38.727 38.487 0.222 0.000 0.973 229 N HN 0.558 nan 8.380 nan 0.000 0.433 230 E N 0.188 120.448 120.200 0.100 0.000 2.274 230 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 230 E C 1.355 178.002 176.600 0.078 0.000 0.996 230 E CA 0.961 57.399 56.400 0.064 0.000 0.840 230 E CB -0.165 29.553 29.700 0.030 0.000 0.772 230 E HN 0.141 nan 8.360 nan 0.000 0.491 231 T N 1.058 115.659 114.554 0.078 0.000 2.867 231 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 231 T C 1.629 176.327 174.700 -0.003 0.000 1.057 231 T CA 0.785 62.913 62.100 0.046 0.000 1.136 231 T CB -0.156 68.754 68.868 0.070 0.000 0.874 231 T HN 0.173 nan 8.240 nan 0.000 0.466 232 L N 0.153 121.398 121.223 0.037 0.000 1.994 232 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 232 L C 2.457 179.280 176.870 -0.079 0.000 1.071 232 L CA 1.932 56.763 54.840 -0.015 0.000 0.745 232 L CB -0.400 41.675 42.059 0.027 0.000 0.892 232 L HN 0.320 nan 8.230 nan 0.000 0.431 233 H N -0.595 118.422 119.070 -0.088 0.000 2.421 233 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 233 H C 2.149 177.359 175.328 -0.196 0.000 1.087 233 H CA 1.483 57.467 56.048 -0.105 0.000 1.330 233 H CB -0.039 29.680 29.762 -0.072 0.000 1.388 233 H HN 0.253 nan 8.280 nan 0.000 0.526 234 L N -0.688 120.433 121.223 -0.169 0.000 2.044 234 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 234 L C 2.721 179.043 176.870 -0.913 0.000 1.075 234 L CA 0.788 55.311 54.840 -0.529 0.000 0.747 234 L CB -0.531 41.227 42.059 -0.502 0.000 0.903 234 L HN 0.293 nan 8.230 nan 0.000 0.435 235 A N -0.144 122.335 122.820 -0.568 0.000 1.927 235 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 235 A C 2.298 179.741 177.584 -0.236 0.000 1.185 235 A CA 2.360 54.171 52.037 -0.376 0.000 0.639 235 A CB -0.965 17.929 19.000 -0.176 0.000 0.820 235 A HN 0.237 nan 8.150 nan 0.000 0.451 236 V N 0.803 120.600 119.914 -0.196 0.000 2.591 236 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 236 V C 2.405 178.468 176.094 -0.052 0.000 1.053 236 V CA 1.709 63.952 62.300 -0.095 0.000 1.068 236 V CB -0.919 30.837 31.823 -0.112 0.000 0.689 236 V HN 0.780 nan 8.190 nan 0.000 0.462 237 N N -0.034 118.606 118.700 -0.100 0.000 2.120 237 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 237 N C 1.963 177.543 175.510 0.117 0.000 1.024 237 N CA 1.748 54.795 53.050 -0.005 0.000 0.852 237 N CB -0.123 38.347 38.487 -0.028 0.000 1.003 237 N HN 0.440 nan 8.380 nan 0.000 0.424 238 Y N 1.679 121.950 120.300 -0.049 0.000 2.109 238 Y HA -0.021 4.529 4.550 0.000 0.000 0.285 238 Y C 2.638 178.526 175.900 -0.021 0.000 1.131 238 Y CA 0.244 58.310 58.100 -0.057 0.000 1.121 238 Y CB -1.078 37.324 38.460 -0.097 0.000 0.987 238 Y HN -0.002 nan 8.280 nan 0.000 0.495 239 I N 0.358 121.006 120.570 0.130 0.000 2.091 239 I HA -0.400 3.770 4.170 -0.000 0.000 0.240 239 I C 1.967 178.109 176.117 0.042 0.000 1.046 239 I CA 2.011 63.359 61.300 0.080 0.000 1.306 239 I CB -0.482 37.552 38.000 0.057 0.000 1.018 239 I HN 0.157 nan 8.210 nan 0.000 0.404 240 D N 0.221 120.636 120.400 0.025 0.000 2.218 240 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 240 D C 2.344 178.512 176.300 -0.220 0.000 0.976 240 D CA 1.116 55.072 54.000 -0.074 0.000 0.853 240 D CB -0.186 40.672 40.800 0.096 0.000 0.939 240 D HN 0.341 nan 8.370 nan 0.000 0.481 241 R N -0.737 119.725 120.500 -0.063 0.000 2.080 241 R HA 0.026 4.365 4.340 -0.000 0.000 0.222 241 R C 2.151 178.385 176.300 -0.109 0.000 1.107 241 R CA 0.301 56.352 56.100 -0.080 0.000 0.980 241 R CB -0.374 29.922 30.300 -0.007 0.000 0.879 241 R HN 0.098 nan 8.270 nan 0.000 0.439 242 F N 1.425 121.277 119.950 -0.163 0.000 2.065 242 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 242 F C 1.667 177.339 175.800 -0.213 0.000 1.112 242 F CA 1.625 59.529 58.000 -0.160 0.000 1.212 242 F CB -0.098 38.832 39.000 -0.117 0.000 0.975 242 F HN -0.070 nan 8.300 nan 0.000 0.476 243 L N -0.730 120.393 121.223 -0.165 0.000 2.465 243 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 243 L C 2.280 178.837 176.870 -0.521 0.000 1.145 243 L CA 0.615 55.265 54.840 -0.317 0.000 0.834 243 L CB -0.668 41.208 42.059 -0.304 0.000 0.944 243 L HN 0.078 nan 8.230 nan 0.000 0.451 244 S N -0.340 115.006 115.700 -0.591 0.000 2.399 244 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 244 S C 1.923 176.400 174.600 -0.204 0.000 1.022 244 S CA 1.613 59.607 58.200 -0.342 0.000 0.983 244 S CB -0.013 63.039 63.200 -0.246 0.000 0.803 244 S HN 0.638 nan 8.310 nan 0.000 0.480 245 S N -0.883 114.655 115.700 -0.270 0.000 2.666 245 S HA 0.412 4.882 4.470 -0.000 0.000 0.239 245 S C 0.202 174.628 174.600 -0.290 0.000 1.031 245 S CA -0.433 57.624 58.200 -0.238 0.000 1.015 245 S CB 0.283 63.346 63.200 -0.229 0.000 0.981 245 S HN 0.128 nan 8.310 nan 0.000 0.547 246 M N 2.010 121.373 119.600 -0.395 0.000 2.259 246 M HA 0.492 4.972 4.480 -0.000 0.000 0.304 246 M C -0.823 175.365 176.300 -0.187 0.000 1.019 246 M CA -0.274 54.799 55.300 -0.379 0.000 0.922 246 M CB 1.570 33.704 32.600 -0.778 0.000 1.600 246 M HN -0.066 nan 8.290 nan 0.000 0.433 247 S N 1.989 117.635 115.700 -0.090 0.000 2.548 247 S HA 0.583 5.053 4.470 -0.000 0.000 0.277 247 S C -0.179 174.436 174.600 0.025 0.000 1.315 247 S CA -0.472 57.720 58.200 -0.013 0.000 1.050 247 S CB 0.657 63.853 63.200 -0.006 0.000 0.918 247 S HN 0.480 nan 8.310 nan 0.000 0.497 248 V N 4.885 124.839 119.914 0.065 0.000 2.638 248 V HA 0.379 4.498 4.120 -0.000 0.000 0.306 248 V C -0.514 175.623 176.094 0.072 0.000 1.052 248 V CA -0.935 61.421 62.300 0.093 0.000 0.885 248 V CB 1.798 33.711 31.823 0.150 0.000 0.999 248 V HN 0.590 nan 8.190 nan 0.000 0.424 249 L N 4.349 125.608 121.223 0.060 0.000 2.466 249 L HA 0.411 4.751 4.340 -0.000 0.000 0.257 249 L C 1.951 178.855 176.870 0.055 0.000 1.189 249 L CA 0.260 55.131 54.840 0.051 0.000 0.813 249 L CB 0.385 42.470 42.059 0.044 0.000 1.118 249 L HN 0.814 nan 8.230 nan 0.000 0.471 250 R N 0.427 120.955 120.500 0.047 0.000 2.148 250 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 250 R C 1.205 177.535 176.300 0.049 0.000 1.103 250 R CA 1.287 57.413 56.100 0.044 0.000 0.983 250 R CB -0.610 29.708 30.300 0.030 0.000 0.874 250 R HN 0.722 nan 8.270 nan 0.000 0.451 251 G N 0.796 109.630 108.800 0.057 0.000 2.920 251 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.208 251 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.208 251 G C 1.019 176.016 174.900 0.163 0.000 1.159 251 G CA -0.192 44.959 45.100 0.085 0.000 0.784 251 G HN 0.104 nan 8.290 nan 0.000 0.535 252 K N -0.147 120.315 120.400 0.104 0.000 2.355 252 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 252 K C 1.881 178.474 176.600 -0.011 0.000 1.039 252 K CA -0.396 55.916 56.287 0.041 0.000 1.075 252 K CB 0.180 32.687 32.500 0.012 0.000 0.870 252 K HN 0.281 nan 8.250 nan 0.000 0.540 253 L N 2.182 123.430 121.223 0.042 0.000 2.042 253 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 253 L C 2.349 179.235 176.870 0.026 0.000 1.076 253 L CA 1.968 56.832 54.840 0.040 0.000 0.749 253 L CB -0.491 41.607 42.059 0.065 0.000 0.893 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.212 118.617 119.800 0.049 0.000 2.181 254 Q HA -0.239 4.101 4.340 -0.000 0.000 0.205 254 Q C 2.180 178.196 176.000 0.026 0.000 0.980 254 Q CA 1.963 57.801 55.803 0.058 0.000 0.862 254 Q CB -0.221 28.540 28.738 0.038 0.000 0.905 254 Q HN 0.558 nan 8.270 nan 0.000 0.429 255 L N -0.610 120.457 121.223 -0.260 0.000 2.179 255 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 255 L C 1.956 178.630 176.870 -0.327 0.000 1.096 255 L CA 1.023 55.515 54.840 -0.580 0.000 0.779 255 L CB -0.254 41.105 42.059 -1.168 0.000 0.922 255 L HN 0.046 nan 8.230 nan 0.000 0.443 256 V N 0.324 120.076 119.914 -0.270 0.000 2.324 256 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 256 V C 2.535 178.512 176.094 -0.195 0.000 1.060 256 V CA 1.999 64.102 62.300 -0.329 0.000 1.042 256 V CB -1.620 30.034 31.823 -0.282 0.000 0.650 256 V HN 0.638 nan 8.190 nan 0.000 0.450 257 G N -1.306 107.476 108.800 -0.029 0.000 2.453 257 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 257 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 257 G C 1.666 176.642 174.900 0.126 0.000 1.147 257 G CA 1.096 46.248 45.100 0.087 0.000 0.802 257 G HN 0.456 nan 8.290 nan 0.000 0.535 258 T N 1.641 116.305 114.554 0.183 0.000 2.777 258 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 258 T C 2.786 177.458 174.700 -0.047 0.000 1.040 258 T CA 1.413 63.638 62.100 0.208 0.000 1.141 258 T CB -0.244 68.795 68.868 0.285 0.000 0.868 258 T HN 0.327 nan 8.240 nan 0.000 0.444 259 A N 1.143 123.887 122.820 -0.126 0.000 1.968 259 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 259 A C 2.565 180.026 177.584 -0.206 0.000 1.169 259 A CA 1.507 53.414 52.037 -0.217 0.000 0.638 259 A CB -0.836 18.024 19.000 -0.234 0.000 0.812 259 A HN 0.483 nan 8.150 nan 0.000 0.446 260 A N -1.093 121.644 122.820 -0.139 0.000 1.930 260 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 260 A C 2.109 179.669 177.584 -0.040 0.000 1.175 260 A CA 2.036 54.054 52.037 -0.031 0.000 0.627 260 A CB -0.402 18.601 19.000 0.005 0.000 0.815 260 A HN 0.486 nan 8.150 nan 0.000 0.443 261 M N -0.910 118.630 119.600 -0.099 0.000 2.123 261 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 261 M C 1.839 177.978 176.300 -0.268 0.000 1.069 261 M CA 1.252 56.501 55.300 -0.085 0.000 1.133 261 M CB -0.646 31.989 32.600 0.058 0.000 1.356 261 M HN 0.317 nan 8.290 nan 0.000 0.415 262 L N -0.158 120.594 121.223 -0.784 0.000 2.051 262 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 262 L C 2.040 178.719 176.870 -0.318 0.000 1.076 262 L CA 1.995 56.260 54.840 -0.960 0.000 0.758 262 L CB -0.686 40.803 42.059 -0.951 0.000 0.890 262 L HN 0.427 nan 8.230 nan 0.000 0.433 263 L N -1.917 119.213 121.223 -0.156 0.000 2.168 263 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 263 L C 2.557 179.515 176.870 0.147 0.000 1.078 263 L CA 0.819 55.651 54.840 -0.014 0.000 0.780 263 L CB -0.581 41.456 42.059 -0.037 0.000 0.939 263 L HN 0.312 nan 8.230 nan 0.000 0.451 264 A N -0.520 122.407 122.820 0.178 0.000 1.908 264 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 264 A C 2.454 180.125 177.584 0.145 0.000 1.181 264 A CA 2.267 54.388 52.037 0.140 0.000 0.627 264 A CB -0.615 18.343 19.000 -0.070 0.000 0.818 264 A HN 0.389 nan 8.150 nan 0.000 0.445 265 S N -0.574 115.179 115.700 0.088 0.000 2.368 265 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 265 S C 1.948 176.620 174.600 0.120 0.000 1.030 265 S CA 1.651 59.921 58.200 0.117 0.000 0.999 265 S CB -0.214 63.085 63.200 0.165 0.000 0.844 265 S HN 0.635 nan 8.310 nan 0.000 0.459 266 K N -0.108 120.356 120.400 0.107 0.000 2.148 266 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 266 K C 1.714 178.400 176.600 0.143 0.000 1.050 266 K CA 1.055 57.406 56.287 0.106 0.000 0.942 266 K CB -0.163 32.387 32.500 0.083 0.000 0.724 266 K HN 0.341 nan 8.250 nan 0.000 0.446 267 F N 0.814 120.789 119.950 0.043 0.000 2.270 267 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 267 F C 1.988 177.805 175.800 0.028 0.000 1.087 267 F CA 1.167 59.197 58.000 0.049 0.000 1.365 267 F CB 0.407 39.467 39.000 0.099 0.000 1.056 267 F HN -0.102 nan 8.300 nan 0.000 0.506 268 E N -0.432 119.860 120.200 0.153 0.000 2.485 268 E HA 0.098 4.448 4.350 -0.000 0.000 0.213 268 E C 0.090 176.699 176.600 0.014 0.000 0.923 268 E CA 0.034 56.480 56.400 0.077 0.000 1.054 268 E CB 0.170 29.992 29.700 0.202 0.000 1.077 268 E HN 0.185 nan 8.360 nan 0.000 0.509 269 E N 0.142 120.359 120.200 0.027 0.000 2.250 269 E HA 0.205 4.555 4.350 -0.000 0.000 0.269 269 E C 1.086 177.644 176.600 -0.070 0.000 1.018 269 E CA -0.331 56.075 56.400 0.010 0.000 0.873 269 E CB 1.318 31.057 29.700 0.066 0.000 1.134 269 E HN 0.124 nan 8.360 nan 0.000 0.403 270 I N 0.140 120.640 120.570 -0.117 0.000 2.277 270 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 270 I C 0.181 175.939 176.117 -0.598 0.000 1.094 270 I CA 1.142 62.243 61.300 -0.332 0.000 1.393 270 I CB 0.083 37.903 38.000 -0.299 0.000 1.078 270 I HN 0.315 nan 8.210 nan 0.000 0.417 271 Y N 1.833 122.157 120.300 0.039 0.000 2.326 271 Y HA 0.403 4.953 4.550 -0.000 0.000 0.329 271 Y C -2.300 173.645 175.900 0.075 0.000 0.973 271 Y CA -3.396 54.734 58.100 0.050 0.000 1.162 271 Y CB 0.538 39.024 38.460 0.044 0.000 1.147 271 Y HN -0.072 nan 8.280 nan 0.000 0.456 272 P HA 0.301 nan 4.420 nan 0.000 0.278 272 P C -2.655 174.783 177.300 0.231 0.000 1.238 272 P CA -1.689 61.536 63.100 0.208 0.000 0.794 272 P CB 0.574 32.377 31.700 0.172 0.000 0.955 273 P HA 0.091 nan 4.420 nan 0.000 0.265 273 P C 0.020 177.458 177.300 0.229 0.000 1.187 273 P CA 0.274 63.476 63.100 0.170 0.000 0.766 273 P CB 0.314 31.960 31.700 -0.089 0.000 0.820 274 E N 0.356 120.651 120.200 0.158 0.000 2.442 274 E HA -0.025 4.325 4.350 -0.000 0.000 0.260 274 E C 1.206 177.957 176.600 0.251 0.000 1.148 274 E CA -0.421 56.079 56.400 0.167 0.000 0.976 274 E CB 0.285 30.049 29.700 0.107 0.000 0.967 274 E HN 0.104 nan 8.360 nan 0.000 0.454 275 V N 1.679 121.729 119.914 0.226 0.000 2.407 275 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 275 V C 2.004 178.240 176.094 0.236 0.000 1.055 275 V CA 2.201 64.662 62.300 0.268 0.000 1.049 275 V CB -0.785 31.130 31.823 0.153 0.000 0.662 275 V HN 0.831 nan 8.190 nan 0.000 0.455 276 A N -0.311 122.604 122.820 0.159 0.000 1.986 276 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 276 A C 2.178 179.858 177.584 0.160 0.000 1.171 276 A CA 1.776 53.899 52.037 0.144 0.000 0.640 276 A CB -0.362 18.699 19.000 0.103 0.000 0.811 276 A HN 0.542 nan 8.150 nan 0.000 0.451 277 E N -1.001 119.252 120.200 0.089 0.000 2.152 277 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 277 E C 1.571 178.075 176.600 -0.161 0.000 0.983 277 E CA 0.720 57.114 56.400 -0.011 0.000 0.818 277 E CB -0.365 29.242 29.700 -0.155 0.000 0.758 277 E HN 0.722 nan 8.360 nan 0.000 0.467 278 F N 0.479 120.447 119.950 0.031 0.000 2.206 278 F HA -0.129 4.398 4.527 0.000 0.000 0.298 278 F C 2.403 178.285 175.800 0.137 0.000 1.090 278 F CA 0.506 58.529 58.000 0.037 0.000 1.323 278 F CB -0.504 38.501 39.000 0.008 0.000 1.028 278 F HN -0.160 nan 8.300 nan 0.000 0.492 279 V N -0.644 119.439 119.914 0.282 0.000 2.295 279 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 279 V C 2.095 178.308 176.094 0.199 0.000 1.049 279 V CA 2.174 64.615 62.300 0.234 0.000 1.024 279 V CB -0.982 30.958 31.823 0.196 0.000 0.648 279 V HN 0.457 nan 8.190 nan 0.000 0.447 280 Y N 1.505 121.866 120.300 0.102 0.000 2.242 280 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 280 Y C 2.237 178.214 175.900 0.128 0.000 1.137 280 Y CA 1.861 60.018 58.100 0.095 0.000 1.181 280 Y CB -0.176 38.337 38.460 0.088 0.000 0.989 280 Y HN 0.366 nan 8.280 nan 0.000 0.527 281 I N -0.381 120.293 120.570 0.173 0.000 3.083 281 I HA -0.090 4.080 4.170 -0.000 0.000 0.273 281 I C 1.362 177.619 176.117 0.233 0.000 1.297 281 I CA 1.658 63.079 61.300 0.201 0.000 1.452 281 I CB -0.790 37.388 38.000 0.297 0.000 1.078 281 I HN 0.371 nan 8.210 nan 0.000 0.484 282 T N -3.041 111.586 114.554 0.121 0.000 3.086 282 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 282 T C 0.709 175.325 174.700 -0.140 0.000 1.074 282 T CA 0.313 62.422 62.100 0.015 0.000 0.988 282 T CB -0.311 68.596 68.868 0.065 0.000 0.988 282 T HN 0.462 nan 8.240 nan 0.000 0.530 283 D N 1.718 122.006 120.400 -0.188 0.000 2.737 283 D HA -0.157 4.483 4.640 -0.000 0.000 0.243 283 D C -0.239 175.958 176.300 -0.171 0.000 1.109 283 D CA 0.838 54.705 54.000 -0.221 0.000 0.702 283 D CB -2.238 38.452 40.800 -0.183 0.000 1.068 283 D HN 0.543 nan 8.370 nan 0.000 0.432 284 D N -1.411 118.913 120.400 -0.127 0.000 2.792 284 D HA -0.218 4.422 4.640 -0.000 0.000 0.231 284 D C 1.123 177.340 176.300 -0.138 0.000 1.160 284 D CA 1.634 55.589 54.000 -0.076 0.000 0.697 284 D CB -0.662 40.113 40.800 -0.042 0.000 1.070 284 D HN 0.507 nan 8.370 nan 0.000 0.426 285 T N -1.626 112.773 114.554 -0.257 0.000 2.857 285 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 285 T C 0.597 174.905 174.700 -0.654 0.000 1.048 285 T CA 1.038 62.842 62.100 -0.494 0.000 1.139 285 T CB 0.074 68.484 68.868 -0.763 0.000 0.874 285 T HN 0.255 nan 8.240 nan 0.000 0.455 286 Y N 0.900 121.199 120.300 -0.003 0.000 2.621 286 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 286 Y C 0.813 176.729 175.900 0.027 0.000 1.074 286 Y CA -1.885 56.222 58.100 0.011 0.000 1.149 286 Y CB 0.597 39.068 38.460 0.017 0.000 1.302 286 Y HN -0.094 nan 8.280 nan 0.000 0.501 287 T N -2.835 111.834 114.554 0.192 0.000 2.897 287 T HA 0.284 4.634 4.350 -0.000 0.000 0.278 287 T C 1.045 175.819 174.700 0.124 0.000 0.981 287 T CA -0.763 61.413 62.100 0.125 0.000 0.973 287 T CB 1.395 70.315 68.868 0.087 0.000 1.092 287 T HN 0.682 nan 8.240 nan 0.000 0.543 288 K N 0.409 120.868 120.400 0.099 0.000 2.044 288 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 288 K C 2.269 178.907 176.600 0.063 0.000 1.049 288 K CA 1.525 57.864 56.287 0.087 0.000 0.927 288 K CB -0.180 32.364 32.500 0.074 0.000 0.713 288 K HN 0.647 nan 8.250 nan 0.000 0.443 289 K N 0.346 120.778 120.400 0.054 0.000 2.211 289 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 289 K C 1.886 178.503 176.600 0.028 0.000 1.050 289 K CA 1.483 57.791 56.287 0.034 0.000 0.945 289 K CB 0.096 32.614 32.500 0.030 0.000 0.732 289 K HN 0.318 nan 8.250 nan 0.000 0.451 290 Q N -0.184 119.643 119.800 0.044 0.000 2.269 290 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 290 Q C 1.902 177.890 176.000 -0.019 0.000 0.946 290 Q CA 0.621 56.438 55.803 0.025 0.000 0.877 290 Q CB 0.480 29.262 28.738 0.072 0.000 0.963 290 Q HN 0.100 nan 8.270 nan 0.000 0.472 291 V N 0.305 120.224 119.914 0.009 0.000 2.649 291 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 291 V C 1.831 177.904 176.094 -0.036 0.000 1.054 291 V CA 0.854 63.141 62.300 -0.021 0.000 1.073 291 V CB -0.119 31.731 31.823 0.045 0.000 0.699 291 V HN 0.268 nan 8.190 nan 0.000 0.463 292 L N -0.197 121.021 121.223 -0.009 0.000 2.093 292 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 292 L C 2.482 179.346 176.870 -0.011 0.000 1.085 292 L CA 1.782 56.614 54.840 -0.013 0.000 0.755 292 L CB -0.929 41.129 42.059 -0.002 0.000 0.904 292 L HN 0.208 nan 8.230 nan 0.000 0.435 293 R N -1.740 118.753 120.500 -0.011 0.000 2.073 293 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 293 R C 2.133 178.436 176.300 0.005 0.000 1.120 293 R CA 1.313 57.416 56.100 0.006 0.000 0.967 293 R CB -0.336 29.966 30.300 0.004 0.000 0.862 293 R HN 0.190 nan 8.270 nan 0.000 0.436 294 M N 0.994 120.560 119.600 -0.056 0.000 2.229 294 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 294 M C 1.860 178.074 176.300 -0.143 0.000 1.063 294 M CA 1.678 56.905 55.300 -0.121 0.000 1.114 294 M CB -0.097 32.378 32.600 -0.209 0.000 1.387 294 M HN 0.139 nan 8.290 nan 0.000 0.420 295 E N -1.286 118.848 120.200 -0.110 0.000 2.077 295 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 295 E C 2.121 178.669 176.600 -0.087 0.000 0.989 295 E CA 1.319 57.645 56.400 -0.124 0.000 0.800 295 E CB -0.533 29.108 29.700 -0.099 0.000 0.746 295 E HN 0.754 nan 8.360 nan 0.000 0.452 296 H N 0.014 119.013 119.070 -0.117 0.000 2.389 296 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 296 H C 2.283 177.558 175.328 -0.088 0.000 1.081 296 H CA 1.298 57.287 56.048 -0.097 0.000 1.345 296 H CB 0.245 29.984 29.762 -0.040 0.000 1.393 296 H HN 0.262 nan 8.280 nan 0.000 0.520 297 L N 0.697 121.911 121.223 -0.015 0.000 2.093 297 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 297 L C 2.353 179.240 176.870 0.029 0.000 1.085 297 L CA 1.052 55.895 54.840 0.005 0.000 0.755 297 L CB -0.691 41.425 42.059 0.095 0.000 0.904 297 L HN 0.039 nan 8.230 nan 0.000 0.435 298 V N -0.558 119.322 119.914 -0.056 0.000 2.515 298 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 298 V C 2.517 178.489 176.094 -0.204 0.000 1.058 298 V CA 1.659 63.918 62.300 -0.068 0.000 1.064 298 V CB -0.429 31.220 31.823 -0.290 0.000 0.675 298 V HN 0.408 nan 8.190 nan 0.000 0.461 299 L N -0.203 120.801 121.223 -0.364 0.000 2.027 299 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 299 L C 2.622 179.169 176.870 -0.538 0.000 1.074 299 L CA 1.767 56.217 54.840 -0.651 0.000 0.745 299 L CB -0.564 40.905 42.059 -0.983 0.000 0.898 299 L HN 0.275 nan 8.230 nan 0.000 0.433 300 K N 0.117 120.294 120.400 -0.372 0.000 2.057 300 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 300 K C 1.950 178.475 176.600 -0.124 0.000 1.049 300 K CA 1.517 57.684 56.287 -0.200 0.000 0.931 300 K CB 0.022 32.409 32.500 -0.189 0.000 0.714 300 K HN 0.117 nan 8.250 nan 0.000 0.440 301 V N 1.731 121.584 119.914 -0.102 0.000 2.515 301 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 301 V C 2.077 178.107 176.094 -0.106 0.000 1.058 301 V CA 1.231 63.469 62.300 -0.103 0.000 1.064 301 V CB -0.223 31.523 31.823 -0.127 0.000 0.675 301 V HN 0.318 nan 8.190 nan 0.000 0.461 302 L N 0.863 122.008 121.223 -0.130 0.000 2.599 302 L HA 0.041 4.381 4.340 -0.000 0.000 0.230 302 L C 1.410 178.207 176.870 -0.121 0.000 1.141 302 L CA 0.793 55.538 54.840 -0.158 0.000 0.877 302 L CB -1.156 40.738 42.059 -0.275 0.000 1.009 302 L HN 0.680 nan 8.230 nan 0.000 0.447 303 T N -2.851 111.655 114.554 -0.079 0.000 3.558 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.391 303 T C 0.382 175.174 174.700 0.152 0.000 0.766 303 T CA 0.548 62.674 62.100 0.045 0.000 1.951 303 T CB -2.523 66.364 68.868 0.031 0.000 1.743 303 T HN 0.381 nan 8.240 nan 0.000 0.688 304 F N -1.275 118.598 119.950 -0.127 0.000 3.093 304 F HA -0.166 4.361 4.527 -0.000 0.000 0.283 304 F C 0.644 176.366 175.800 -0.130 0.000 0.848 304 F CA 1.393 59.319 58.000 -0.124 0.000 1.059 304 F CB -1.275 37.681 39.000 -0.073 0.000 1.191 304 F HN 0.520 nan 8.300 nan 0.000 0.514 305 D N 1.621 121.997 120.400 -0.041 0.000 2.522 305 D HA 0.319 4.959 4.640 -0.000 0.000 0.218 305 D C 1.197 177.384 176.300 -0.187 0.000 1.149 305 D CA -0.030 53.931 54.000 -0.065 0.000 0.981 305 D CB 0.263 41.036 40.800 -0.044 0.000 1.041 305 D HN 0.333 nan 8.370 nan 0.000 0.518 306 L N 0.290 121.367 121.223 -0.244 0.000 2.556 306 L HA 0.202 4.542 4.340 -0.000 0.000 0.226 306 L C 1.441 177.975 176.870 -0.561 0.000 1.089 306 L CA 0.041 54.593 54.840 -0.479 0.000 0.864 306 L CB 0.224 41.915 42.059 -0.614 0.000 1.067 306 L HN 0.141 nan 8.230 nan 0.000 0.477 307 A N 1.630 124.231 122.820 -0.366 0.000 3.048 307 A HA 0.527 4.846 4.320 -0.000 0.000 0.264 307 A C 0.693 178.247 177.584 -0.050 0.000 1.796 307 A CA -0.076 51.883 52.037 -0.130 0.000 1.445 307 A CB -0.825 18.284 19.000 0.182 0.000 1.074 307 A HN 0.231 nan 8.150 nan 0.000 0.621 308 A N 2.651 125.441 122.820 -0.050 0.000 2.327 308 A HA 0.680 5.000 4.320 -0.000 0.000 0.283 308 A C -2.547 175.024 177.584 -0.021 0.000 1.127 308 A CA -1.542 50.490 52.037 -0.010 0.000 0.810 308 A CB 0.124 19.151 19.000 0.046 0.000 1.066 308 A HN 0.467 nan 8.150 nan 0.000 0.492 309 P HA 0.405 nan 4.420 nan 0.000 0.274 309 P C -0.181 177.148 177.300 0.047 0.000 1.231 309 P CA 0.020 63.098 63.100 -0.035 0.000 0.790 309 P CB 1.181 32.891 31.700 0.016 0.000 0.951 310 T N -2.656 111.909 114.554 0.018 0.000 2.883 310 T HA 0.283 4.633 4.350 -0.000 0.000 0.296 310 T C 0.931 175.690 174.700 0.099 0.000 1.117 310 T CA -0.735 61.404 62.100 0.065 0.000 1.006 310 T CB 0.540 69.400 68.868 -0.012 0.000 1.191 310 T HN -0.047 nan 8.240 nan 0.000 0.508 311 V N 1.304 121.283 119.914 0.108 0.000 2.332 311 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 311 V C 2.762 178.765 176.094 -0.151 0.000 1.055 311 V CA 2.469 64.799 62.300 0.050 0.000 1.038 311 V CB -1.237 30.643 31.823 0.093 0.000 0.651 311 V HN 0.975 nan 8.190 nan 0.000 0.450 312 N N -0.152 118.291 118.700 -0.428 0.000 2.104 312 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 312 N C 1.934 177.236 175.510 -0.345 0.000 1.024 312 N CA 1.672 54.454 53.050 -0.447 0.000 0.853 312 N CB -0.151 37.981 38.487 -0.591 0.000 1.008 312 N HN 0.564 nan 8.380 nan 0.000 0.424 313 Q N -1.355 118.250 119.800 -0.325 0.000 2.046 313 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 313 Q C 1.616 177.290 176.000 -0.543 0.000 0.975 313 Q CA 1.332 56.895 55.803 -0.399 0.000 0.836 313 Q CB -0.139 28.333 28.738 -0.442 0.000 0.896 313 Q HN 0.403 nan 8.270 nan 0.000 0.428 314 F N 0.455 120.163 119.950 -0.405 0.000 2.146 314 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 314 F C 2.003 177.223 175.800 -0.966 0.000 1.096 314 F CA 0.955 58.556 58.000 -0.667 0.000 1.275 314 F CB -0.295 38.321 39.000 -0.639 0.000 1.008 314 F HN 0.034 nan 8.300 nan 0.000 0.480 315 L N -0.883 119.994 121.223 -0.576 0.000 2.083 315 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 315 L C 2.330 178.538 176.870 -1.103 0.000 1.083 315 L CA 1.577 55.964 54.840 -0.756 0.000 0.752 315 L CB -1.103 40.593 42.059 -0.605 0.000 0.899 315 L HN 0.134 nan 8.230 nan 0.000 0.433 316 T N -1.057 113.057 114.554 -0.733 0.000 2.833 316 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 316 T C 1.919 176.477 174.700 -0.237 0.000 1.054 316 T CA 1.142 62.941 62.100 -0.501 0.000 1.135 316 T CB -0.040 68.680 68.868 -0.247 0.000 0.869 316 T HN 0.382 nan 8.240 nan 0.000 0.466 317 Q N -0.361 119.309 119.800 -0.218 0.000 2.020 317 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 317 Q C 2.162 178.285 176.000 0.206 0.000 0.974 317 Q CA 1.079 56.900 55.803 0.031 0.000 0.829 317 Q CB -0.276 28.482 28.738 0.033 0.000 0.894 317 Q HN 0.521 nan 8.270 nan 0.000 0.433 318 Y N -0.009 120.243 120.300 -0.080 0.000 2.181 318 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 318 Y C 2.120 177.910 175.900 -0.184 0.000 1.179 318 Y CA 0.483 58.452 58.100 -0.218 0.000 1.179 318 Y CB -0.822 37.379 38.460 -0.431 0.000 0.973 318 Y HN 0.117 nan 8.280 nan 0.000 0.519 319 F N -0.513 119.370 119.950 -0.110 0.000 2.307 319 F HA -0.178 4.349 4.527 0.000 0.000 0.301 319 F C 2.195 178.043 175.800 0.079 0.000 1.076 319 F CA 0.366 58.350 58.000 -0.026 0.000 1.383 319 F CB -1.279 37.752 39.000 0.052 0.000 1.055 319 F HN 0.084 nan 8.300 nan 0.000 0.526 320 L N -0.997 120.404 121.223 0.296 0.000 2.265 320 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 320 L C 1.461 178.341 176.870 0.016 0.000 1.117 320 L CA 1.139 56.055 54.840 0.128 0.000 0.782 320 L CB -0.612 41.485 42.059 0.063 0.000 0.914 320 L HN 0.253 nan 8.230 nan 0.000 0.441 321 H N -0.866 118.248 119.070 0.072 0.000 2.507 321 H HA 0.224 4.780 4.556 -0.000 0.000 0.294 321 H C 0.299 175.695 175.328 0.113 0.000 1.064 321 H CA -0.245 55.824 56.048 0.035 0.000 1.138 321 H CB 0.504 30.235 29.762 -0.053 0.000 1.515 321 H HN 0.431 nan 8.280 nan 0.000 0.547 322 Q N 1.893 121.848 119.800 0.259 0.000 2.368 322 Q HA 0.115 4.455 4.340 -0.000 0.000 0.237 322 Q C 0.218 176.275 176.000 0.095 0.000 0.987 322 Q CA 0.028 55.961 55.803 0.218 0.000 0.896 322 Q CB 1.012 29.865 28.738 0.192 0.000 1.241 322 Q HN 0.470 nan 8.270 nan 0.000 0.485 323 Q N 1.254 121.090 119.800 0.061 0.000 2.795 323 Q HA 0.342 4.682 4.340 -0.000 0.000 0.220 323 Q C -2.815 173.187 176.000 0.004 0.000 0.795 323 Q CA -1.391 54.425 55.803 0.021 0.000 0.875 323 Q CB 0.864 29.611 28.738 0.016 0.000 1.467 323 Q HN 0.392 nan 8.270 nan 0.000 0.449 324 P HA 0.444 nan 4.420 nan 0.000 0.277 324 P C -0.292 177.006 177.300 -0.004 0.000 1.271 324 P CA -0.323 62.773 63.100 -0.006 0.000 0.795 324 P CB 0.635 32.325 31.700 -0.016 0.000 1.101 325 A N 1.105 123.920 122.820 -0.007 0.000 2.466 325 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 325 A C 0.359 177.913 177.584 -0.052 0.000 1.074 325 A CA -0.034 51.988 52.037 -0.024 0.000 0.774 325 A CB -0.422 18.567 19.000 -0.019 0.000 1.015 325 A HN 0.703 nan 8.150 nan 0.000 0.498 326 N N 0.575 119.221 118.700 -0.090 0.000 2.542 326 N HA 0.111 4.851 4.740 -0.000 0.000 0.288 326 N C -0.022 175.386 175.510 -0.170 0.000 1.115 326 N CA -0.477 52.506 53.050 -0.111 0.000 0.924 326 N CB 1.507 39.936 38.487 -0.096 0.000 1.526 326 N HN 0.596 nan 8.380 nan 0.000 0.515 327 C N 2.416 121.587 119.300 -0.215 0.000 2.466 327 C HA 0.042 4.502 4.460 -0.000 0.000 0.283 327 C C 2.072 176.823 174.990 -0.397 0.000 1.472 327 C CA 0.278 59.088 59.018 -0.346 0.000 1.765 327 C CB -0.862 26.513 27.740 -0.608 0.000 1.724 327 C HN 0.634 nan 8.230 nan 0.000 0.560 328 K N 0.538 120.787 120.400 -0.253 0.000 2.242 328 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 328 K C 1.879 178.451 176.600 -0.047 0.000 1.050 328 K CA 0.449 56.664 56.287 -0.119 0.000 0.981 328 K CB 0.003 32.465 32.500 -0.064 0.000 0.795 328 K HN 0.268 nan 8.250 nan 0.000 0.477 329 V N 1.505 121.368 119.914 -0.085 0.000 2.548 329 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 329 V C 1.775 177.842 176.094 -0.045 0.000 1.055 329 V CA 1.699 63.962 62.300 -0.061 0.000 1.065 329 V CB -0.194 31.567 31.823 -0.103 0.000 0.681 329 V HN 0.289 nan 8.190 nan 0.000 0.462 330 E N -0.370 119.725 120.200 -0.176 0.000 2.076 330 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 330 E C 2.450 179.171 176.600 0.201 0.000 0.979 330 E CA 1.221 57.436 56.400 -0.309 0.000 0.807 330 E CB -0.101 29.276 29.700 -0.538 0.000 0.761 330 E HN 0.439 nan 8.360 nan 0.000 0.454 331 S N 0.998 116.817 115.700 0.199 0.000 2.368 331 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 331 S C 1.885 176.653 174.600 0.279 0.000 1.030 331 S CA 0.665 59.092 58.200 0.377 0.000 0.999 331 S CB -0.182 63.292 63.200 0.457 0.000 0.844 331 S HN 0.127 nan 8.310 nan 0.000 0.459 332 L N 1.735 123.063 121.223 0.175 0.000 2.046 332 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 332 L C 2.300 179.246 176.870 0.127 0.000 1.077 332 L CA 1.898 56.813 54.840 0.124 0.000 0.747 332 L CB -0.939 41.168 42.059 0.080 0.000 0.896 332 L HN 0.259 nan 8.230 nan 0.000 0.432 333 A N -1.187 121.759 122.820 0.209 0.000 1.930 333 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 333 A C 2.207 179.916 177.584 0.208 0.000 1.175 333 A CA 1.735 53.938 52.037 0.276 0.000 0.627 333 A CB -0.447 18.911 19.000 0.597 0.000 0.815 333 A HN 0.433 nan 8.150 nan 0.000 0.443 334 M N -1.424 118.333 119.600 0.261 0.000 2.065 334 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 334 M C 2.203 178.448 176.300 -0.092 0.000 1.069 334 M CA 1.602 56.998 55.300 0.159 0.000 1.110 334 M CB -1.336 31.458 32.600 0.324 0.000 1.328 334 M HN 0.589 nan 8.290 nan 0.000 0.405 335 F N 1.415 121.055 119.950 -0.516 0.000 2.161 335 F HA -0.196 4.331 4.527 0.000 0.000 0.300 335 F C 1.951 177.471 175.800 -0.467 0.000 1.089 335 F CA 1.482 58.906 58.000 -0.960 0.000 1.282 335 F CB -0.380 37.992 39.000 -1.046 0.000 1.010 335 F HN 0.026 nan 8.300 nan 0.000 0.485 336 L N -0.335 120.610 121.223 -0.464 0.000 2.217 336 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 336 L C 2.740 179.380 176.870 -0.382 0.000 1.107 336 L CA 0.951 55.484 54.840 -0.512 0.000 0.783 336 L CB -1.459 40.405 42.059 -0.325 0.000 0.919 336 L HN 0.339 nan 8.230 nan 0.000 0.442 337 G N -0.239 108.426 108.800 -0.225 0.000 2.394 337 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.214 337 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.214 337 G C 1.374 176.206 174.900 -0.114 0.000 1.176 337 G CA 0.182 45.213 45.100 -0.115 0.000 0.786 337 G HN 0.340 nan 8.290 nan 0.000 0.533 338 E N 0.228 120.364 120.200 -0.107 0.000 2.130 338 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 338 E C 2.491 178.905 176.600 -0.311 0.000 0.998 338 E CA 0.600 56.893 56.400 -0.179 0.000 0.806 338 E CB -0.240 29.408 29.700 -0.086 0.000 0.738 338 E HN 0.377 nan 8.360 nan 0.000 0.459 339 L N 1.071 122.026 121.223 -0.448 0.000 2.191 339 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 339 L C 2.638 179.266 176.870 -0.404 0.000 1.103 339 L CA 1.305 55.877 54.840 -0.447 0.000 0.769 339 L CB -0.368 41.372 42.059 -0.532 0.000 0.908 339 L HN 0.194 nan 8.230 nan 0.000 0.438 340 S N -0.705 114.691 115.700 -0.507 0.000 2.436 340 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 340 S C 1.877 176.264 174.600 -0.354 0.000 1.014 340 S CA 0.379 58.107 58.200 -0.787 0.000 0.950 340 S CB -0.431 62.232 63.200 -0.894 0.000 0.784 340 S HN 0.345 nan 8.310 nan 0.000 0.504 341 L N 1.180 122.244 121.223 -0.265 0.000 2.017 341 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 341 L C 2.577 179.392 176.870 -0.091 0.000 1.073 341 L CA 1.121 55.855 54.840 -0.177 0.000 0.745 341 L CB -0.808 41.094 42.059 -0.261 0.000 0.894 341 L HN 0.263 nan 8.230 nan 0.000 0.432 342 I N -0.196 120.303 120.570 -0.118 0.000 2.182 342 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 342 I C 0.399 176.531 176.117 0.025 0.000 1.073 342 I CA 1.723 62.982 61.300 -0.068 0.000 1.335 342 I CB -0.821 37.074 38.000 -0.175 0.000 1.031 342 I HN 0.322 nan 8.210 nan 0.000 0.420 343 D N 0.468 120.928 120.400 0.101 0.000 2.432 343 D HA 0.386 5.026 4.640 -0.000 0.000 0.265 343 D C 1.039 177.454 176.300 0.192 0.000 1.160 343 D CA 0.004 54.112 54.000 0.181 0.000 0.911 343 D CB 1.542 42.507 40.800 0.276 0.000 1.052 343 D HN 0.055 nan 8.370 nan 0.000 0.508 344 A N 1.850 124.724 122.820 0.089 0.000 2.125 344 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 344 A C 1.427 178.995 177.584 -0.028 0.000 1.156 344 A CA 1.196 53.259 52.037 0.043 0.000 0.671 344 A CB -0.080 18.906 19.000 -0.023 0.000 0.794 344 A HN 0.361 nan 8.150 nan 0.000 0.459 345 D N -0.458 119.916 120.400 -0.044 0.000 2.305 345 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 345 D C -0.436 175.771 176.300 -0.155 0.000 0.974 345 D CA 0.622 54.563 54.000 -0.098 0.000 0.871 345 D CB -1.009 39.753 40.800 -0.063 0.000 0.947 345 D HN 0.440 nan 8.370 nan 0.000 0.516 346 P HA 0.005 nan 4.420 nan 0.000 0.226 346 P C 0.773 177.850 177.300 -0.370 0.000 1.160 346 P CA 0.668 63.544 63.100 -0.374 0.000 0.837 346 P CB 0.004 31.367 31.700 -0.562 0.000 0.860 347 Y N -0.583 119.708 120.300 -0.015 0.000 2.523 347 Y HA 0.097 4.647 4.550 -0.000 0.000 0.279 347 Y C 2.060 177.952 175.900 -0.013 0.000 1.139 347 Y CA 0.036 58.165 58.100 0.049 0.000 1.296 347 Y CB -0.745 37.764 38.460 0.082 0.000 1.045 347 Y HN -0.200 nan 8.280 nan 0.000 0.538 348 L N 0.534 121.785 121.223 0.048 0.000 2.450 348 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 348 L C 1.673 178.481 176.870 -0.103 0.000 1.149 348 L CA 1.403 56.245 54.840 0.003 0.000 0.816 348 L CB -0.722 41.336 42.059 -0.001 0.000 0.932 348 L HN 0.212 nan 8.230 nan 0.000 0.449 349 K N -1.812 118.411 120.400 -0.297 0.000 2.459 349 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 349 K C -0.451 175.854 176.600 -0.492 0.000 1.030 349 K CA 0.276 56.297 56.287 -0.443 0.000 1.026 349 K CB -0.004 32.114 32.500 -0.636 0.000 0.809 349 K HN 0.102 nan 8.250 nan 0.000 0.504 350 Y N 0.984 121.290 120.300 0.009 0.000 2.409 350 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 350 Y C 0.502 176.402 175.900 0.001 0.000 1.033 350 Y CA -1.481 56.616 58.100 -0.005 0.000 1.094 350 Y CB 0.845 39.316 38.460 0.018 0.000 1.210 350 Y HN -0.216 nan 8.280 nan 0.000 0.456 351 L N 4.156 125.455 121.223 0.127 0.000 2.476 351 L HA 0.125 4.465 4.340 -0.000 0.000 0.264 351 L C -1.322 175.564 176.870 0.027 0.000 1.224 351 L CA -1.439 53.431 54.840 0.050 0.000 0.821 351 L CB 0.476 42.539 42.059 0.007 0.000 1.101 351 L HN 0.483 nan 8.230 nan 0.000 0.488 352 P HA -0.138 nan 4.420 nan 0.000 0.218 352 P C 1.467 178.649 177.300 -0.198 0.000 1.149 352 P CA 1.156 64.258 63.100 0.003 0.000 0.817 352 P CB 0.083 31.873 31.700 0.151 0.000 0.785 353 S N -1.543 113.797 115.700 -0.599 0.000 2.447 353 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 353 S C 1.879 176.451 174.600 -0.047 0.000 1.006 353 S CA 1.087 58.769 58.200 -0.863 0.000 0.957 353 S CB -1.474 61.123 63.200 -1.005 0.000 0.773 353 S HN -0.018 nan 8.310 nan 0.000 0.507 354 V N 1.512 121.403 119.914 -0.037 0.000 2.575 354 V HA 0.117 4.237 4.120 -0.000 0.000 0.242 354 V C 2.355 178.383 176.094 -0.111 0.000 1.045 354 V CA 0.929 63.181 62.300 -0.080 0.000 1.065 354 V CB -0.503 31.203 31.823 -0.196 0.000 0.717 354 V HN 0.441 nan 8.190 nan 0.000 0.467 355 I N 1.039 121.572 120.570 -0.060 0.000 2.127 355 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 355 I C 2.749 178.867 176.117 0.002 0.000 1.075 355 I CA 1.773 63.042 61.300 -0.052 0.000 1.334 355 I CB -0.727 37.267 38.000 -0.010 0.000 1.040 355 I HN 0.303 nan 8.210 nan 0.000 0.405 356 A N 1.131 123.985 122.820 0.057 0.000 1.948 356 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 356 A C 2.410 180.228 177.584 0.390 0.000 1.177 356 A CA 2.182 54.322 52.037 0.171 0.000 0.636 356 A CB -1.528 17.500 19.000 0.047 0.000 0.815 356 A HN 0.520 nan 8.150 nan 0.000 0.449 357 G N -0.577 108.389 108.800 0.277 0.000 2.480 357 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 357 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 357 G C 1.841 176.587 174.900 -0.256 0.000 1.200 357 G CA 1.785 46.771 45.100 -0.189 0.000 0.782 357 G HN 0.906 nan 8.290 nan 0.000 0.554 358 A N 1.306 123.992 122.820 -0.223 0.000 1.884 358 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 358 A C 2.859 180.470 177.584 0.044 0.000 1.197 358 A CA 3.063 55.019 52.037 -0.135 0.000 0.637 358 A CB -1.093 17.808 19.000 -0.164 0.000 0.827 358 A HN 1.054 nan 8.150 nan 0.000 0.450 359 A N -1.788 121.087 122.820 0.091 0.000 1.933 359 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 359 A C 2.056 179.804 177.584 0.273 0.000 1.175 359 A CA 1.808 53.919 52.037 0.124 0.000 0.628 359 A CB -0.625 18.439 19.000 0.106 0.000 0.814 359 A HN 0.693 nan 8.150 nan 0.000 0.444 360 F N -0.068 120.042 119.950 0.266 0.000 2.118 360 F HA -0.028 4.499 4.527 0.000 0.000 0.293 360 F C 2.157 178.173 175.800 0.360 0.000 1.102 360 F CA 1.685 59.934 58.000 0.415 0.000 1.247 360 F CB -1.061 38.343 39.000 0.673 0.000 1.017 360 F HN 0.497 nan 8.300 nan 0.000 0.475 361 H N -0.087 119.106 119.070 0.205 0.000 2.265 361 H HA -0.244 4.312 4.556 -0.000 0.000 0.293 361 H C 2.122 177.461 175.328 0.019 0.000 1.089 361 H CA 2.638 58.735 56.048 0.080 0.000 1.244 361 H CB -0.680 29.116 29.762 0.055 0.000 1.355 361 H HN 0.280 nan 8.280 nan 0.000 0.485 362 L N 0.283 121.588 121.223 0.136 0.000 2.265 362 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 362 L C 2.200 179.087 176.870 0.028 0.000 1.117 362 L CA 1.784 56.664 54.840 0.068 0.000 0.782 362 L CB -0.978 41.131 42.059 0.084 0.000 0.914 362 L HN 0.483 nan 8.230 nan 0.000 0.441 363 A N -1.714 121.104 122.820 -0.003 0.000 2.030 363 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 363 A C 2.000 179.545 177.584 -0.065 0.000 1.164 363 A CA 0.708 52.743 52.037 -0.004 0.000 0.697 363 A CB -0.449 18.581 19.000 0.051 0.000 0.827 363 A HN 0.346 nan 8.150 nan 0.000 0.457 364 L N -1.569 119.542 121.223 -0.188 0.000 2.044 364 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 364 L C 2.226 179.011 176.870 -0.142 0.000 1.075 364 L CA 1.867 56.560 54.840 -0.245 0.000 0.747 364 L CB -1.403 40.418 42.059 -0.396 0.000 0.903 364 L HN 0.606 nan 8.230 nan 0.000 0.435 365 Y N -0.168 119.968 120.300 -0.274 0.000 2.242 365 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 365 Y C 2.393 178.238 175.900 -0.092 0.000 1.137 365 Y CA 2.027 59.999 58.100 -0.212 0.000 1.181 365 Y CB 0.009 38.299 38.460 -0.283 0.000 0.989 365 Y HN 0.154 nan 8.280 nan 0.000 0.527 366 T N -0.819 113.851 114.554 0.193 0.000 2.857 366 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 366 T C 1.805 176.542 174.700 0.062 0.000 1.048 366 T CA 1.613 63.832 62.100 0.199 0.000 1.139 366 T CB -0.391 68.634 68.868 0.262 0.000 0.874 366 T HN 0.177 nan 8.240 nan 0.000 0.455 367 V N 1.384 121.303 119.914 0.008 0.000 2.575 367 V HA 0.029 4.149 4.120 -0.000 0.000 0.242 367 V C 2.562 178.619 176.094 -0.062 0.000 1.045 367 V CA 1.712 64.002 62.300 -0.016 0.000 1.065 367 V CB -0.370 31.442 31.823 -0.019 0.000 0.717 367 V HN 0.667 nan 8.190 nan 0.000 0.467 368 T N -4.108 110.385 114.554 -0.103 0.000 3.016 368 T HA 0.399 4.749 4.350 -0.000 0.000 0.271 368 T C 1.446 176.038 174.700 -0.179 0.000 0.968 368 T CA 0.929 62.958 62.100 -0.119 0.000 0.891 368 T CB 1.055 69.862 68.868 -0.102 0.000 1.149 368 T HN 0.971 nan 8.240 nan 0.000 0.524 369 G N 1.864 110.499 108.800 -0.275 0.000 2.157 369 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 369 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 369 G C -0.038 174.654 174.900 -0.347 0.000 0.979 369 G CA 0.307 45.121 45.100 -0.477 0.000 0.650 369 G HN 0.827 nan 8.290 nan 0.000 0.529 370 Q N -0.286 119.387 119.800 -0.212 0.000 2.173 370 Q HA 0.823 5.163 4.340 -0.000 0.000 0.186 370 Q C -0.099 175.834 176.000 -0.111 0.000 1.018 370 Q CA -0.380 55.349 55.803 -0.123 0.000 1.064 370 Q CB 0.963 29.647 28.738 -0.091 0.000 1.130 370 Q HN 0.253 nan 8.270 nan 0.000 0.553 371 S N -1.307 114.367 115.700 -0.043 0.000 2.550 371 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 371 S C -1.698 173.034 174.600 0.220 0.000 1.145 371 S CA -0.840 57.394 58.200 0.057 0.000 0.852 371 S CB 0.876 64.196 63.200 0.200 0.000 1.119 371 S HN 0.616 nan 8.310 nan 0.000 0.465 372 W N 4.715 126.164 121.300 0.249 0.000 2.505 372 W HA -0.062 4.598 4.660 -0.000 0.000 0.358 372 W C -2.660 173.940 176.519 0.135 0.000 0.929 372 W CA -0.038 57.447 57.345 0.232 0.000 0.983 372 W CB -0.038 29.566 29.460 0.240 0.000 1.057 372 W HN 0.335 nan 8.180 nan 0.000 0.582 373 P HA 0.064 nan 4.420 nan 0.000 0.276 373 P C 0.262 177.413 177.300 -0.247 0.000 1.244 373 P CA 0.101 63.114 63.100 -0.146 0.000 0.801 373 P CB 0.814 32.456 31.700 -0.097 0.000 1.006 374 E N 0.525 120.656 120.200 -0.116 0.000 2.150 374 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 374 E C 1.734 178.253 176.600 -0.136 0.000 0.985 374 E CA 1.561 57.903 56.400 -0.098 0.000 0.814 374 E CB -0.244 29.434 29.700 -0.036 0.000 0.752 374 E HN 0.486 nan 8.360 nan 0.000 0.466 375 S N -0.055 115.572 115.700 -0.123 0.000 2.399 375 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 375 S C 1.898 176.322 174.600 -0.293 0.000 1.022 375 S CA 0.880 59.027 58.200 -0.088 0.000 0.983 375 S CB -0.288 62.988 63.200 0.126 0.000 0.803 375 S HN 0.247 nan 8.310 nan 0.000 0.480 376 L N 0.236 121.119 121.223 -0.568 0.000 2.307 376 L HA 0.258 4.598 4.340 -0.000 0.000 0.211 376 L C 2.374 178.888 176.870 -0.594 0.000 1.099 376 L CA 0.366 54.688 54.840 -0.863 0.000 0.816 376 L CB -0.404 40.793 42.059 -1.437 0.000 0.952 376 L HN 0.255 nan 8.230 nan 0.000 0.455 377 I N -0.245 120.052 120.570 -0.455 0.000 2.208 377 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 377 I C 2.748 178.834 176.117 -0.052 0.000 1.097 377 I CA 1.452 62.707 61.300 -0.074 0.000 1.363 377 I CB -0.255 37.753 38.000 0.013 0.000 1.051 377 I HN 0.200 nan 8.210 nan 0.000 0.413 378 R N 0.413 120.851 120.500 -0.103 0.000 2.090 378 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 378 R C 2.349 178.588 176.300 -0.103 0.000 1.110 378 R CA 1.120 57.178 56.100 -0.070 0.000 0.973 378 R CB -0.161 30.107 30.300 -0.053 0.000 0.869 378 R HN 0.283 nan 8.270 nan 0.000 0.440 379 K N 0.275 120.562 120.400 -0.190 0.000 2.057 379 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 379 K C 1.849 178.283 176.600 -0.277 0.000 1.050 379 K CA 1.878 58.018 56.287 -0.245 0.000 0.935 379 K CB 0.083 32.367 32.500 -0.360 0.000 0.715 379 K HN 0.219 nan 8.250 nan 0.000 0.439 380 T N -3.831 110.558 114.554 -0.274 0.000 3.044 380 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 380 T C 1.412 175.931 174.700 -0.301 0.000 1.073 380 T CA 0.590 62.513 62.100 -0.295 0.000 1.125 380 T CB 0.196 68.857 68.868 -0.345 0.000 0.908 380 T HN 0.377 nan 8.240 nan 0.000 0.480 381 G N 0.988 109.729 108.800 -0.098 0.000 2.155 381 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.257 381 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.257 381 G C -0.294 174.750 174.900 0.240 0.000 0.983 381 G CA 0.178 45.304 45.100 0.043 0.000 0.676 381 G HN 0.589 nan 8.290 nan 0.000 0.528 382 Y N 2.298 122.692 120.300 0.156 0.000 2.454 382 Y HA 0.492 5.042 4.550 -0.000 0.000 0.345 382 Y C 1.459 177.491 175.900 0.221 0.000 0.970 382 Y CA -1.074 57.113 58.100 0.145 0.000 1.204 382 Y CB -0.022 38.505 38.460 0.112 0.000 1.122 382 Y HN 0.311 nan 8.280 nan 0.000 0.514 383 T N -0.361 114.348 114.554 0.258 0.000 2.903 383 T HA 0.034 4.384 4.350 -0.000 0.000 0.314 383 T C 1.318 176.067 174.700 0.081 0.000 1.078 383 T CA -0.672 61.535 62.100 0.180 0.000 1.114 383 T CB 0.897 69.820 68.868 0.092 0.000 0.987 383 T HN 0.565 nan 8.240 nan 0.000 0.548 384 L N 0.783 122.067 121.223 0.101 0.000 2.187 384 L HA -0.014 4.326 4.340 -0.000 0.000 0.213 384 L C 2.469 179.236 176.870 -0.170 0.000 1.100 384 L CA 2.052 56.837 54.840 -0.092 0.000 0.765 384 L CB -0.991 41.067 42.059 -0.001 0.000 0.904 384 L HN 0.958 nan 8.230 nan 0.000 0.437 385 E N -0.804 119.348 120.200 -0.080 0.000 2.107 385 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 385 E C 2.293 178.824 176.600 -0.114 0.000 0.982 385 E CA 1.228 57.577 56.400 -0.085 0.000 0.809 385 E CB -0.283 29.396 29.700 -0.035 0.000 0.756 385 E HN 0.630 nan 8.360 nan 0.000 0.459 386 S N 0.145 115.781 115.700 -0.106 0.000 2.419 386 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 386 S C 1.940 176.384 174.600 -0.259 0.000 1.016 386 S CA 0.993 59.102 58.200 -0.153 0.000 0.974 386 S CB -0.528 62.596 63.200 -0.127 0.000 0.786 386 S HN 0.381 nan 8.310 nan 0.000 0.492 387 L N 0.836 121.868 121.223 -0.318 0.000 2.465 387 L HA 0.079 4.419 4.340 -0.000 0.000 0.224 387 L C 2.709 179.372 176.870 -0.345 0.000 1.145 387 L CA 0.953 55.545 54.840 -0.413 0.000 0.834 387 L CB -0.387 41.331 42.059 -0.569 0.000 0.944 387 L HN 0.406 nan 8.230 nan 0.000 0.451 388 K N 0.746 120.992 120.400 -0.257 0.000 2.057 388 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 388 K C -0.504 175.993 176.600 -0.172 0.000 1.050 388 K CA 1.027 57.189 56.287 -0.209 0.000 0.935 388 K CB -0.601 31.809 32.500 -0.150 0.000 0.715 388 K HN 0.129 nan 8.250 nan 0.000 0.439 389 P HA -0.206 nan 4.420 nan 0.000 0.215 389 P C 1.565 178.765 177.300 -0.167 0.000 1.157 389 P CA 1.165 64.212 63.100 -0.087 0.000 0.874 389 P CB -0.120 31.574 31.700 -0.010 0.000 0.790 390 C N -1.482 117.574 119.300 -0.406 0.000 2.466 390 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 390 C C 2.518 177.328 174.990 -0.300 0.000 1.288 390 C CA 0.301 58.903 59.018 -0.694 0.000 1.722 390 C CB -1.979 25.157 27.740 -1.006 0.000 2.017 390 C HN 0.062 nan 8.230 nan 0.000 0.488 391 L N 1.203 122.276 121.223 -0.251 0.000 2.013 391 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 391 L C 2.542 179.392 176.870 -0.032 0.000 1.073 391 L CA 2.130 56.885 54.840 -0.140 0.000 0.753 391 L CB -0.874 41.055 42.059 -0.216 0.000 0.890 391 L HN 0.350 nan 8.230 nan 0.000 0.432 392 M N -1.217 118.355 119.600 -0.046 0.000 2.088 392 M HA -0.277 4.203 4.480 -0.000 0.000 0.256 392 M C 1.944 178.284 176.300 0.066 0.000 1.071 392 M CA 1.985 57.300 55.300 0.025 0.000 1.097 392 M CB -1.237 31.362 32.600 -0.002 0.000 1.315 392 M HN 0.269 nan 8.290 nan 0.000 0.406 393 D N 0.310 120.729 120.400 0.030 0.000 2.144 393 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 393 D C 1.995 178.383 176.300 0.147 0.000 0.978 393 D CA 0.932 54.953 54.000 0.035 0.000 0.833 393 D CB -0.121 40.661 40.800 -0.030 0.000 0.961 393 D HN 0.210 nan 8.370 nan 0.000 0.470 394 L N 0.214 121.551 121.223 0.190 0.000 2.131 394 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 394 L C 2.185 179.190 176.870 0.225 0.000 1.087 394 L CA 1.663 56.642 54.840 0.232 0.000 0.767 394 L CB -0.643 41.485 42.059 0.115 0.000 0.917 394 L HN -0.006 nan 8.230 nan 0.000 0.441 395 H N -0.806 118.330 119.070 0.111 0.000 2.293 395 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 395 H C 2.093 177.514 175.328 0.154 0.000 1.082 395 H CA 1.949 58.091 56.048 0.157 0.000 1.308 395 H CB -0.025 29.787 29.762 0.083 0.000 1.375 395 H HN 0.313 nan 8.280 nan 0.000 0.495 396 Q N 0.061 119.821 119.800 -0.066 0.000 2.012 396 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 396 Q C 2.393 178.400 176.000 0.011 0.000 1.009 396 Q CA 2.398 58.148 55.803 -0.089 0.000 0.866 396 Q CB -1.162 27.566 28.738 -0.017 0.000 0.945 396 Q HN 0.569 nan 8.270 nan 0.000 0.414 397 T N 0.991 115.608 114.554 0.104 0.000 2.649 397 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 397 T C 1.600 176.394 174.700 0.157 0.000 1.036 397 T CA 1.792 63.974 62.100 0.138 0.000 1.157 397 T CB -0.591 68.389 68.868 0.186 0.000 0.861 397 T HN 0.276 nan 8.240 nan 0.000 0.445 398 Y N 1.756 122.064 120.300 0.014 0.000 2.145 398 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 398 Y C 2.151 178.073 175.900 0.036 0.000 1.145 398 Y CA 0.596 58.726 58.100 0.050 0.000 1.148 398 Y CB -0.957 37.576 38.460 0.121 0.000 0.981 398 Y HN 0.179 nan 8.280 nan 0.000 0.507 399 L N -0.288 120.894 121.223 -0.068 0.000 2.012 399 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 399 L C 2.222 179.067 176.870 -0.042 0.000 1.073 399 L CA 1.992 56.742 54.840 -0.150 0.000 0.748 399 L CB -0.433 41.489 42.059 -0.229 0.000 0.891 399 L HN 0.009 nan 8.230 nan 0.000 0.431 400 K N -0.547 119.863 120.400 0.016 0.000 2.418 400 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 400 K C 2.012 178.678 176.600 0.110 0.000 1.035 400 K CA 0.651 56.970 56.287 0.054 0.000 1.003 400 K CB -0.050 32.489 32.500 0.064 0.000 0.793 400 K HN 0.232 nan 8.250 nan 0.000 0.494 401 A N 1.962 124.863 122.820 0.136 0.000 1.892 401 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 401 A C -0.582 177.107 177.584 0.174 0.000 1.188 401 A CA 1.416 53.558 52.037 0.175 0.000 0.631 401 A CB -1.516 17.622 19.000 0.231 0.000 0.822 401 A HN 0.156 nan 8.150 nan 0.000 0.447 402 P HA -0.148 nan 4.420 nan 0.000 0.218 402 P C 1.234 178.591 177.300 0.096 0.000 1.146 402 P CA 1.493 64.660 63.100 0.111 0.000 0.813 402 P CB 0.017 31.760 31.700 0.072 0.000 0.778 403 Q N -2.656 117.199 119.800 0.091 0.000 2.259 403 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 403 Q C 0.735 176.785 176.000 0.084 0.000 0.938 403 Q CA 0.273 56.117 55.803 0.068 0.000 0.872 403 Q CB -0.977 27.783 28.738 0.037 0.000 0.971 403 Q HN 0.377 nan 8.270 nan 0.000 0.494 404 H N -0.658 118.441 119.070 0.048 0.000 3.119 404 H HA -0.055 4.501 4.556 -0.000 0.000 0.334 404 H C 1.061 176.418 175.328 0.048 0.000 1.042 404 H CA 0.494 56.570 56.048 0.046 0.000 1.354 404 H CB 0.765 30.559 29.762 0.053 0.000 1.285 404 H HN 0.267 nan 8.280 nan 0.000 0.601 405 A N 3.610 126.307 122.820 -0.204 0.000 2.019 405 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 405 A C 0.833 178.534 177.584 0.193 0.000 1.164 405 A CA 1.084 53.116 52.037 -0.009 0.000 0.644 405 A CB -0.067 18.868 19.000 -0.109 0.000 0.805 405 A HN 0.733 nan 8.150 nan 0.000 0.449 406 Q N -0.688 119.414 119.800 0.503 0.000 2.230 406 Q HA 0.523 4.863 4.340 -0.000 0.000 0.253 406 Q C 0.122 176.252 176.000 0.216 0.000 0.919 406 Q CA 0.041 56.030 55.803 0.310 0.000 0.908 406 Q CB 1.401 30.282 28.738 0.240 0.000 1.245 406 Q HN 0.352 nan 8.270 nan 0.000 0.437 407 Q N 0.280 120.171 119.800 0.152 0.000 2.036 407 Q HA 0.193 4.533 4.340 -0.000 0.000 0.208 407 Q C 0.395 176.475 176.000 0.134 0.000 0.770 407 Q CA 0.071 55.959 55.803 0.143 0.000 0.992 407 Q CB 0.941 29.759 28.738 0.133 0.000 1.209 407 Q HN 0.565 nan 8.270 nan 0.000 0.445 408 S N 0.533 116.304 115.700 0.119 0.000 2.447 408 S HA 0.070 4.540 4.470 -0.000 0.000 0.233 408 S C 1.788 176.470 174.600 0.137 0.000 1.006 408 S CA 0.699 58.967 58.200 0.113 0.000 0.957 408 S CB 0.182 63.440 63.200 0.097 0.000 0.773 408 S HN 0.324 nan 8.310 nan 0.000 0.507 409 I N 0.408 121.077 120.570 0.165 0.000 2.556 409 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 409 I C 2.566 178.945 176.117 0.436 0.000 1.105 409 I CA 0.457 61.910 61.300 0.254 0.000 1.436 409 I CB -0.157 37.923 38.000 0.132 0.000 1.139 409 I HN 0.128 nan 8.210 nan 0.000 0.438 410 R N 0.946 121.691 120.500 0.408 0.000 2.097 410 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 410 R C 2.189 178.616 176.300 0.212 0.000 1.135 410 R CA 1.606 57.929 56.100 0.371 0.000 0.934 410 R CB -0.409 30.067 30.300 0.293 0.000 0.846 410 R HN 0.318 nan 8.270 nan 0.000 0.431 411 E N 0.801 121.099 120.200 0.164 0.000 2.086 411 E HA -0.291 4.059 4.350 -0.000 0.000 0.205 411 E C 1.814 178.471 176.600 0.095 0.000 1.027 411 E CA 1.592 58.059 56.400 0.112 0.000 0.830 411 E CB -0.358 29.399 29.700 0.094 0.000 0.751 411 E HN 0.387 nan 8.360 nan 0.000 0.456 412 K N -0.078 120.383 120.400 0.103 0.000 2.211 412 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 412 K C 1.501 178.026 176.600 -0.124 0.000 1.050 412 K CA 0.914 57.202 56.287 0.002 0.000 0.945 412 K CB -0.108 32.376 32.500 -0.027 0.000 0.732 412 K HN 0.121 nan 8.250 nan 0.000 0.451 413 Y N 0.873 121.159 120.300 -0.023 0.000 2.466 413 Y HA 0.148 4.698 4.550 -0.000 0.000 0.272 413 Y C 1.433 177.290 175.900 -0.072 0.000 1.169 413 Y CA 0.183 58.212 58.100 -0.118 0.000 1.285 413 Y CB 0.539 38.846 38.460 -0.256 0.000 1.078 413 Y HN -0.003 nan 8.280 nan 0.000 0.523 414 K N 0.173 120.612 120.400 0.065 0.000 2.217 414 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 414 K C 0.781 177.413 176.600 0.054 0.000 1.051 414 K CA 0.184 56.500 56.287 0.048 0.000 0.952 414 K CB -0.044 32.481 32.500 0.042 0.000 0.736 414 K HN 0.231 nan 8.250 nan 0.000 0.453 415 N N 0.860 119.600 118.700 0.066 0.000 2.345 415 N HA -0.098 4.642 4.740 -0.000 0.000 0.243 415 N C 0.973 176.489 175.510 0.010 0.000 1.246 415 N CA 0.330 53.403 53.050 0.038 0.000 0.863 415 N CB 0.831 39.349 38.487 0.052 0.000 1.096 415 N HN 0.121 nan 8.380 nan 0.000 0.446 416 S N 2.826 118.497 115.700 -0.047 0.000 2.399 416 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 416 S C 1.709 176.157 174.600 -0.253 0.000 1.022 416 S CA 0.858 58.991 58.200 -0.112 0.000 0.983 416 S CB -0.125 63.017 63.200 -0.097 0.000 0.803 416 S HN 0.693 nan 8.310 nan 0.000 0.480 417 K N 0.364 120.613 120.400 -0.253 0.000 2.228 417 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 417 K C 0.094 176.334 176.600 -0.599 0.000 1.045 417 K CA 1.414 57.443 56.287 -0.430 0.000 0.931 417 K CB -0.181 32.038 32.500 -0.469 0.000 0.727 417 K HN 0.625 nan 8.250 nan 0.000 0.458 418 Y N -0.142 120.029 120.300 -0.216 0.000 2.713 418 Y HA 0.211 4.761 4.550 -0.000 0.000 0.269 418 Y C -0.452 175.505 175.900 0.095 0.000 1.106 418 Y CA -0.587 57.517 58.100 0.007 0.000 1.174 418 Y CB 0.129 38.620 38.460 0.052 0.000 1.186 418 Y HN 0.143 nan 8.280 nan 0.000 0.555 419 H N -1.581 117.562 119.070 0.123 0.000 2.861 419 H HA -0.199 4.357 4.556 -0.000 0.000 0.289 419 H C 1.645 177.024 175.328 0.086 0.000 1.176 419 H CA 0.756 56.856 56.048 0.087 0.000 1.146 419 H CB -1.567 28.247 29.762 0.086 0.000 1.330 419 H HN 0.694 nan 8.280 nan 0.000 0.379 420 G N 0.468 109.355 108.800 0.145 0.000 2.416 420 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.301 420 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.301 420 G C 1.316 176.257 174.900 0.069 0.000 0.985 420 G CA 1.581 46.739 45.100 0.096 0.000 0.934 420 G HN 0.972 nan 8.290 nan 0.000 0.513 421 V N -1.940 118.034 119.914 0.099 0.000 2.828 421 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 421 V C 2.554 178.532 176.094 -0.193 0.000 1.101 421 V CA 2.601 64.906 62.300 0.007 0.000 1.123 421 V CB -0.733 31.129 31.823 0.065 0.000 0.704 421 V HN 1.041 nan 8.190 nan 0.000 0.493 422 S N 0.460 115.967 115.700 -0.323 0.000 2.470 422 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 422 S C 1.701 176.213 174.600 -0.146 0.000 1.006 422 S CA 1.090 58.971 58.200 -0.531 0.000 0.934 422 S CB -0.498 62.389 63.200 -0.522 0.000 0.778 422 S HN 0.594 nan 8.310 nan 0.000 0.517 423 L N 0.554 121.744 121.223 -0.056 0.000 2.418 423 L HA 0.224 4.564 4.340 -0.000 0.000 0.218 423 L C 0.616 177.499 176.870 0.021 0.000 1.125 423 L CA -0.233 54.608 54.840 0.002 0.000 0.835 423 L CB -0.554 41.513 42.059 0.014 0.000 0.953 423 L HN 0.208 nan 8.230 nan 0.000 0.454 424 L N 0.099 121.343 121.223 0.034 0.000 2.428 424 L HA -0.119 4.221 4.340 -0.000 0.000 0.266 424 L C 0.231 177.135 176.870 0.056 0.000 1.269 424 L CA 0.888 55.767 54.840 0.064 0.000 0.821 424 L CB -0.308 41.816 42.059 0.109 0.000 1.095 424 L HN 0.136 nan 8.230 nan 0.000 0.559 425 N N 0.269 118.996 118.700 0.045 0.000 2.443 425 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 425 N C -2.477 172.982 175.510 -0.085 0.000 0.985 425 N CA -1.169 51.866 53.050 -0.024 0.000 0.921 425 N CB 1.110 39.597 38.487 -0.001 0.000 1.195 425 N HN 0.337 nan 8.380 nan 0.000 0.492 426 P HA 0.034 nan 4.420 nan 0.000 0.269 426 P C -2.497 174.778 177.300 -0.042 0.000 1.205 426 P CA -0.635 62.176 63.100 -0.482 0.000 0.780 426 P CB -0.312 31.009 31.700 -0.632 0.000 0.858 427 P HA 0.048 nan 4.420 nan 0.000 0.272 427 P C 0.418 177.830 177.300 0.186 0.000 1.223 427 P CA 0.044 63.235 63.100 0.152 0.000 0.784 427 P CB 0.636 32.438 31.700 0.169 0.000 0.923 428 E N -0.052 120.230 120.200 0.137 0.000 2.385 428 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 428 E C 0.715 177.435 176.600 0.200 0.000 1.013 428 E CA 0.123 56.610 56.400 0.145 0.000 0.866 428 E CB -0.030 29.714 29.700 0.073 0.000 0.832 428 E HN 0.557 nan 8.360 nan 0.000 0.500 429 T N -2.567 112.052 114.554 0.108 0.000 2.754 429 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 429 T C -0.041 174.544 174.700 -0.191 0.000 1.205 429 T CA -0.893 61.220 62.100 0.021 0.000 1.009 429 T CB 1.345 70.235 68.868 0.036 0.000 1.368 429 T HN 0.043 nan 8.240 nan 0.000 0.509 430 L N 0.205 121.266 121.223 -0.270 0.000 2.694 430 L HA 0.486 4.826 4.340 -0.000 0.000 0.228 430 L C 1.108 177.751 176.870 -0.378 0.000 1.048 430 L CA 0.119 54.656 54.840 -0.504 0.000 0.887 430 L CB 0.116 41.921 42.059 -0.423 0.000 1.265 430 L HN 0.912 nan 8.230 nan 0.000 0.492 431 N N 0.911 119.524 118.700 -0.144 0.000 2.921 431 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 431 N C -0.322 175.177 175.510 -0.020 0.000 1.118 431 N CA 0.247 53.278 53.050 -0.032 0.000 0.740 431 N CB -0.910 37.615 38.487 0.065 0.000 1.091 431 N HN 0.148 nan 8.380 nan 0.000 0.553 432 L N 0.000 121.193 121.223 -0.051 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 432 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502