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 1vyw_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.117 176.094 0.039 0.000 1.182 175 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 175 V CB 0.000 31.733 31.823 -0.151 0.000 1.184 176 P HA 0.159 nan 4.420 nan 0.000 0.273 176 P C 0.550 177.875 177.300 0.040 0.000 1.252 176 P CA -0.107 63.051 63.100 0.096 0.000 0.809 176 P CB 0.625 32.408 31.700 0.139 0.000 1.017 177 D N -1.777 118.599 120.400 -0.041 0.000 2.355 177 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 177 D C 0.549 176.640 176.300 -0.348 0.000 1.010 177 D CA 0.659 54.516 54.000 -0.239 0.000 0.875 177 D CB 0.225 40.782 40.800 -0.406 0.000 0.966 177 D HN 0.346 nan 8.370 nan 0.000 0.512 178 Y N -0.124 120.214 120.300 0.063 0.000 2.555 178 Y HA 0.136 4.686 4.550 -0.000 0.000 0.259 178 Y C 1.812 177.771 175.900 0.099 0.000 1.179 178 Y CA -0.455 57.680 58.100 0.060 0.000 1.230 178 Y CB -0.213 38.260 38.460 0.021 0.000 1.146 178 Y HN 0.074 nan 8.280 nan 0.000 0.526 179 H N 1.413 120.553 119.070 0.116 0.000 2.321 179 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 179 H C 1.377 176.789 175.328 0.141 0.000 1.102 179 H CA 2.329 58.441 56.048 0.107 0.000 1.266 179 H CB 0.439 30.234 29.762 0.054 0.000 1.363 179 H HN 0.301 nan 8.280 nan 0.000 0.492 180 E N 0.440 120.846 120.200 0.343 0.000 2.046 180 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 180 E C 2.108 178.857 176.600 0.249 0.000 0.982 180 E CA 0.655 57.226 56.400 0.284 0.000 0.800 180 E CB -0.318 29.483 29.700 0.169 0.000 0.756 180 E HN 0.582 nan 8.360 nan 0.000 0.449 181 D N 0.867 121.393 120.400 0.210 0.000 2.123 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 181 D C 2.154 178.567 176.300 0.188 0.000 0.992 181 D CA 0.825 54.937 54.000 0.186 0.000 0.833 181 D CB -0.158 40.759 40.800 0.195 0.000 0.954 181 D HN 0.208 nan 8.370 nan 0.000 0.455 182 I N 0.512 121.191 120.570 0.182 0.000 2.252 182 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 182 I C 2.562 178.759 176.117 0.132 0.000 1.102 182 I CA 0.920 62.304 61.300 0.141 0.000 1.385 182 I CB -0.417 37.620 38.000 0.062 0.000 1.064 182 I HN 0.154 nan 8.210 nan 0.000 0.414 183 H N 1.108 120.227 119.070 0.082 0.000 2.321 183 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 183 H C 2.130 177.549 175.328 0.151 0.000 1.087 183 H CA 2.120 58.226 56.048 0.097 0.000 1.319 183 H CB 0.107 29.980 29.762 0.185 0.000 1.379 183 H HN 0.209 nan 8.280 nan 0.000 0.501 184 T N 0.553 115.199 114.554 0.152 0.000 2.720 184 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 184 T C 1.739 176.496 174.700 0.096 0.000 1.037 184 T CA 1.650 63.813 62.100 0.105 0.000 1.144 184 T CB -0.707 68.255 68.868 0.158 0.000 0.864 184 T HN 0.414 nan 8.240 nan 0.000 0.444 185 Y N 1.533 121.833 120.300 0.001 0.000 2.200 185 Y HA 0.043 4.593 4.550 -0.000 0.000 0.290 185 Y C 1.991 177.876 175.900 -0.025 0.000 1.137 185 Y CA 0.733 58.829 58.100 -0.006 0.000 1.163 185 Y CB -0.552 37.904 38.460 -0.006 0.000 0.988 185 Y HN 0.133 nan 8.280 nan 0.000 0.518 186 L N -0.434 120.712 121.223 -0.129 0.000 2.046 186 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 186 L C 2.629 179.484 176.870 -0.026 0.000 1.077 186 L CA 1.154 55.849 54.840 -0.240 0.000 0.747 186 L CB -0.485 41.289 42.059 -0.474 0.000 0.896 186 L HN 0.088 nan 8.230 nan 0.000 0.432 187 R N 0.326 120.841 120.500 0.025 0.000 2.096 187 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 187 R C 2.046 178.352 176.300 0.011 0.000 1.127 187 R CA 1.230 57.377 56.100 0.079 0.000 0.968 187 R CB -0.417 29.854 30.300 -0.049 0.000 0.861 187 R HN 0.538 nan 8.270 nan 0.000 0.440 188 E N -0.196 119.972 120.200 -0.053 0.000 2.047 188 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 188 E C 1.941 178.471 176.600 -0.117 0.000 0.987 188 E CA 0.933 57.295 56.400 -0.064 0.000 0.799 188 E CB -0.014 29.659 29.700 -0.046 0.000 0.752 188 E HN 0.098 nan 8.360 nan 0.000 0.449 189 M N 0.835 120.283 119.600 -0.254 0.000 2.319 189 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 189 M C 2.145 178.395 176.300 -0.084 0.000 1.068 189 M CA 1.287 56.448 55.300 -0.232 0.000 1.118 189 M CB -0.845 31.506 32.600 -0.414 0.000 1.395 189 M HN 0.183 nan 8.290 nan 0.000 0.435 190 E N 0.049 120.243 120.200 -0.011 0.000 2.150 190 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 190 E C 1.782 178.403 176.600 0.035 0.000 0.985 190 E CA 1.315 57.752 56.400 0.061 0.000 0.814 190 E CB -0.511 29.289 29.700 0.166 0.000 0.752 190 E HN 0.249 nan 8.360 nan 0.000 0.466 191 V N 1.229 121.154 119.914 0.018 0.000 2.626 191 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 191 V C 2.102 178.201 176.094 0.008 0.000 1.067 191 V CA 1.995 64.305 62.300 0.016 0.000 1.081 191 V CB -0.366 31.466 31.823 0.015 0.000 0.686 191 V HN 0.269 nan 8.190 nan 0.000 0.468 192 K N -1.019 119.378 120.400 -0.005 0.000 2.166 192 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 192 K C 1.664 178.263 176.600 -0.001 0.000 1.052 192 K CA 1.163 57.446 56.287 -0.006 0.000 0.969 192 K CB -0.149 32.340 32.500 -0.017 0.000 0.761 192 K HN 0.381 nan 8.250 nan 0.000 0.459 193 C N 2.212 121.513 119.300 0.002 0.000 2.509 193 C HA 0.157 4.617 4.460 -0.000 0.000 0.301 193 C C 0.646 175.654 174.990 0.030 0.000 1.317 193 C CA -0.672 58.354 59.018 0.014 0.000 1.667 193 C CB -1.666 26.085 27.740 0.018 0.000 1.717 193 C HN 0.180 nan 8.230 nan 0.000 0.595 194 K N 3.261 123.678 120.400 0.027 0.000 2.349 194 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 194 K C -1.773 174.849 176.600 0.036 0.000 1.058 194 K CA -1.105 55.204 56.287 0.037 0.000 0.953 194 K CB 0.376 32.895 32.500 0.030 0.000 0.997 194 K HN 0.210 nan 8.250 nan 0.000 0.477 195 P HA 0.155 nan 4.420 nan 0.000 0.276 195 P C -1.097 176.257 177.300 0.090 0.000 1.261 195 P CA -0.517 62.618 63.100 0.059 0.000 0.800 195 P CB 0.638 32.387 31.700 0.082 0.000 1.066 196 K N 0.408 120.876 120.400 0.113 0.000 2.383 196 K HA 0.116 4.436 4.320 -0.000 0.000 0.286 196 K C 1.393 178.103 176.600 0.183 0.000 1.051 196 K CA -0.427 55.937 56.287 0.127 0.000 0.974 196 K CB 0.471 33.042 32.500 0.118 0.000 0.968 196 K HN 0.106 nan 8.250 nan 0.000 0.475 197 V N 2.666 122.622 119.914 0.070 0.000 2.332 197 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 197 V C 1.751 177.814 176.094 -0.051 0.000 1.055 197 V CA 2.314 64.616 62.300 0.004 0.000 1.038 197 V CB -0.420 31.372 31.823 -0.052 0.000 0.651 197 V HN 1.040 nan 8.190 nan 0.000 0.450 198 G N -1.271 107.513 108.800 -0.027 0.000 3.383 198 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.251 198 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.251 198 G C 0.991 175.871 174.900 -0.034 0.000 1.203 198 G CA 0.294 45.356 45.100 -0.064 0.000 0.852 198 G HN 0.696 nan 8.290 nan 0.000 0.531 199 Y N -0.518 119.773 120.300 -0.016 0.000 2.274 199 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 199 Y C 2.240 178.137 175.900 -0.005 0.000 1.145 199 Y CA 1.326 59.419 58.100 -0.011 0.000 1.203 199 Y CB -0.342 38.115 38.460 -0.006 0.000 0.984 199 Y HN 0.195 nan 8.280 nan 0.000 0.533 200 M N 2.252 121.546 119.600 -0.510 0.000 2.159 200 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 200 M C 2.201 178.449 176.300 -0.087 0.000 1.063 200 M CA 2.195 57.316 55.300 -0.298 0.000 1.110 200 M CB -0.542 31.797 32.600 -0.434 0.000 1.374 200 M HN 0.496 nan 8.290 nan 0.000 0.411 201 K N -0.837 119.509 120.400 -0.091 0.000 2.209 201 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 201 K C 1.427 178.022 176.600 -0.008 0.000 1.048 201 K CA 1.410 57.669 56.287 -0.045 0.000 0.940 201 K CB -0.412 32.058 32.500 -0.050 0.000 0.729 201 K HN 0.329 nan 8.250 nan 0.000 0.451 202 K N 0.637 121.048 120.400 0.020 0.000 2.444 202 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 202 K C 0.102 176.734 176.600 0.052 0.000 1.024 202 K CA 0.054 56.363 56.287 0.036 0.000 1.077 202 K CB 0.366 32.895 32.500 0.048 0.000 0.833 202 K HN 0.160 nan 8.250 nan 0.000 0.517 203 Q N 1.318 121.161 119.800 0.072 0.000 2.279 203 Q HA 0.078 4.418 4.340 -0.000 0.000 0.256 203 Q C -1.681 174.346 176.000 0.044 0.000 0.937 203 Q CA -1.470 54.381 55.803 0.079 0.000 0.933 203 Q CB 1.218 30.030 28.738 0.124 0.000 1.189 203 Q HN 0.064 nan 8.270 nan 0.000 0.417 204 P HA -0.080 nan 4.420 nan 0.000 0.222 204 P C 0.267 177.580 177.300 0.022 0.000 1.153 204 P CA 0.997 64.110 63.100 0.022 0.000 0.798 204 P CB 0.656 32.366 31.700 0.017 0.000 0.796 205 D N -0.485 119.933 120.400 0.031 0.000 2.454 205 D HA 0.124 4.764 4.640 -0.000 0.000 0.214 205 D C 1.002 177.322 176.300 0.034 0.000 1.088 205 D CA -0.100 53.917 54.000 0.029 0.000 0.855 205 D CB 0.262 41.080 40.800 0.029 0.000 1.025 205 D HN 0.192 nan 8.370 nan 0.000 0.502 206 I N -1.037 119.562 120.570 0.049 0.000 2.822 206 I HA 0.634 4.804 4.170 -0.000 0.000 0.312 206 I C -0.095 176.047 176.117 0.042 0.000 1.011 206 I CA -0.696 60.636 61.300 0.054 0.000 1.105 206 I CB 2.008 40.058 38.000 0.083 0.000 1.291 206 I HN -0.153 nan 8.210 nan 0.000 0.474 207 T N -0.532 114.043 114.554 0.034 0.000 2.864 207 T HA 0.374 4.724 4.350 -0.000 0.000 0.289 207 T C 0.382 175.091 174.700 0.015 0.000 1.082 207 T CA -0.733 61.375 62.100 0.012 0.000 1.009 207 T CB 1.494 70.365 68.868 0.005 0.000 1.234 207 T HN 0.738 nan 8.240 nan 0.000 0.526 208 N N 0.299 118.993 118.700 -0.010 0.000 2.104 208 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 208 N C 1.961 177.491 175.510 0.033 0.000 1.024 208 N CA 1.301 54.349 53.050 -0.003 0.000 0.853 208 N CB -0.159 38.313 38.487 -0.025 0.000 1.008 208 N HN 0.515 nan 8.380 nan 0.000 0.424 209 S N 0.854 116.570 115.700 0.026 0.000 2.382 209 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 209 S C 1.928 176.559 174.600 0.051 0.000 1.027 209 S CA 1.033 59.256 58.200 0.038 0.000 0.991 209 S CB -0.127 63.083 63.200 0.017 0.000 0.823 209 S HN 0.313 nan 8.310 nan 0.000 0.469 210 M N 0.741 120.368 119.600 0.044 0.000 2.175 210 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 210 M C 2.435 178.776 176.300 0.069 0.000 1.063 210 M CA 1.259 56.588 55.300 0.048 0.000 1.119 210 M CB -0.402 32.223 32.600 0.042 0.000 1.377 210 M HN 0.221 nan 8.290 nan 0.000 0.415 211 R N 0.867 121.416 120.500 0.081 0.000 2.075 211 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 211 R C 2.217 178.582 176.300 0.108 0.000 1.126 211 R CA 1.537 57.700 56.100 0.104 0.000 0.963 211 R CB -0.259 30.110 30.300 0.115 0.000 0.858 211 R HN 0.325 nan 8.270 nan 0.000 0.435 212 A N 1.311 124.194 122.820 0.105 0.000 1.883 212 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 212 A C 2.169 179.832 177.584 0.133 0.000 1.186 212 A CA 1.614 53.727 52.037 0.126 0.000 0.624 212 A CB -0.560 18.538 19.000 0.163 0.000 0.822 212 A HN 0.392 nan 8.150 nan 0.000 0.444 213 I N -0.877 119.765 120.570 0.120 0.000 2.286 213 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 213 I C 2.419 178.631 176.117 0.159 0.000 1.115 213 I CA 1.133 62.507 61.300 0.123 0.000 1.392 213 I CB -0.244 37.803 38.000 0.077 0.000 1.065 213 I HN 0.433 nan 8.210 nan 0.000 0.418 214 L N 0.443 121.754 121.223 0.147 0.000 2.027 214 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 214 L C 2.394 179.438 176.870 0.289 0.000 1.074 214 L CA 1.817 56.782 54.840 0.210 0.000 0.745 214 L CB -0.480 41.671 42.059 0.154 0.000 0.898 214 L HN -0.043 nan 8.230 nan 0.000 0.433 215 V N 0.055 120.080 119.914 0.184 0.000 2.343 215 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 215 V C 2.343 178.515 176.094 0.130 0.000 1.051 215 V CA 2.008 64.387 62.300 0.132 0.000 1.036 215 V CB -0.915 30.948 31.823 0.067 0.000 0.654 215 V HN 0.587 nan 8.190 nan 0.000 0.451 216 D N -1.173 119.312 120.400 0.142 0.000 2.149 216 D HA -0.284 4.356 4.640 -0.000 0.000 0.198 216 D C 1.869 178.279 176.300 0.184 0.000 0.990 216 D CA 1.666 55.745 54.000 0.132 0.000 0.839 216 D CB -0.218 40.666 40.800 0.141 0.000 0.948 216 D HN 0.577 nan 8.370 nan 0.000 0.460 217 W N 0.692 122.025 121.300 0.055 0.000 2.388 217 W HA -0.029 4.631 4.660 -0.000 0.000 0.294 217 W C 1.654 178.217 176.519 0.073 0.000 1.212 217 W CA 0.996 58.379 57.345 0.063 0.000 1.271 217 W CB -0.308 29.190 29.460 0.063 0.000 1.126 217 W HN 0.019 nan 8.180 nan 0.000 0.535 218 L N -0.197 121.036 121.223 0.018 0.000 2.093 218 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 218 L C 2.253 179.031 176.870 -0.152 0.000 1.085 218 L CA 1.077 55.805 54.840 -0.188 0.000 0.755 218 L CB -1.169 40.891 42.059 0.002 0.000 0.904 218 L HN -0.147 nan 8.230 nan 0.000 0.435 219 V N -0.086 119.798 119.914 -0.049 0.000 2.343 219 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 219 V C 2.371 178.444 176.094 -0.036 0.000 1.051 219 V CA 1.813 64.106 62.300 -0.012 0.000 1.036 219 V CB -0.481 31.363 31.823 0.034 0.000 0.654 219 V HN 0.468 nan 8.190 nan 0.000 0.451 220 E N -0.094 120.064 120.200 -0.070 0.000 2.051 220 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 220 E C 2.276 178.802 176.600 -0.124 0.000 0.991 220 E CA 1.575 57.932 56.400 -0.072 0.000 0.799 220 E CB -0.255 29.416 29.700 -0.049 0.000 0.748 220 E HN 0.469 nan 8.360 nan 0.000 0.449 221 V N 0.960 120.698 119.914 -0.293 0.000 2.287 221 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 221 V C 2.395 178.472 176.094 -0.028 0.000 1.053 221 V CA 2.050 64.206 62.300 -0.241 0.000 1.027 221 V CB -1.080 30.414 31.823 -0.549 0.000 0.646 221 V HN 0.421 nan 8.190 nan 0.000 0.447 222 G N -0.709 108.061 108.800 -0.050 0.000 2.422 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 222 G C 1.516 176.446 174.900 0.050 0.000 1.146 222 G CA 0.650 45.767 45.100 0.028 0.000 0.769 222 G HN 0.472 nan 8.290 nan 0.000 0.547 223 E N 0.352 120.565 120.200 0.022 0.000 2.072 223 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 223 E C 2.374 178.965 176.600 -0.014 0.000 0.982 223 E CA 1.068 57.476 56.400 0.014 0.000 0.803 223 E CB -0.214 29.492 29.700 0.010 0.000 0.755 223 E HN 0.511 nan 8.360 nan 0.000 0.453 224 E N 0.180 120.364 120.200 -0.026 0.000 2.058 224 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 224 E C 1.047 177.485 176.600 -0.270 0.000 0.997 224 E CA 1.291 57.611 56.400 -0.133 0.000 0.801 224 E CB -0.314 29.318 29.700 -0.113 0.000 0.746 224 E HN 0.291 nan 8.360 nan 0.000 0.450 225 Y N 0.767 121.015 120.300 -0.086 0.000 2.493 225 Y HA 0.286 4.836 4.550 -0.000 0.000 0.275 225 Y C -0.140 175.735 175.900 -0.043 0.000 1.183 225 Y CA -0.089 57.961 58.100 -0.084 0.000 1.258 225 Y CB 0.403 38.782 38.460 -0.135 0.000 1.108 225 Y HN -0.182 nan 8.280 nan 0.000 0.521 226 K N 0.606 121.041 120.400 0.059 0.000 3.419 226 K HA -0.193 4.127 4.320 -0.000 0.000 0.272 226 K C -0.810 175.842 176.600 0.086 0.000 0.973 226 K CA 0.519 56.836 56.287 0.049 0.000 0.749 226 K CB -2.072 30.439 32.500 0.019 0.000 1.403 226 K HN 0.451 nan 8.250 nan 0.000 0.456 227 L N 0.936 122.219 121.223 0.100 0.000 2.375 227 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 227 L C 1.318 178.249 176.870 0.102 0.000 1.058 227 L CA -1.009 53.897 54.840 0.109 0.000 0.803 227 L CB 0.719 42.846 42.059 0.113 0.000 1.212 227 L HN 0.102 nan 8.230 nan 0.000 0.451 228 Q N 1.014 120.875 119.800 0.102 0.000 2.454 228 Q HA 0.039 4.379 4.340 -0.000 0.000 0.247 228 Q C 0.509 176.579 176.000 0.116 0.000 1.028 228 Q CA -0.028 55.836 55.803 0.101 0.000 0.910 228 Q CB 0.436 29.226 28.738 0.085 0.000 1.276 228 Q HN 0.466 nan 8.270 nan 0.000 0.489 229 N N 1.324 120.103 118.700 0.132 0.000 2.188 229 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 229 N C 1.431 177.037 175.510 0.161 0.000 1.018 229 N CA 0.953 54.105 53.050 0.170 0.000 0.858 229 N CB 0.028 38.627 38.487 0.187 0.000 0.989 229 N HN 0.563 nan 8.380 nan 0.000 0.426 230 E N 0.691 120.930 120.200 0.064 0.000 2.118 230 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 230 E C 1.469 178.119 176.600 0.084 0.000 0.992 230 E CA 1.517 57.931 56.400 0.023 0.000 0.804 230 E CB -0.387 29.326 29.700 0.022 0.000 0.741 230 E HN 0.241 nan 8.360 nan 0.000 0.458 231 T N 0.917 115.529 114.554 0.096 0.000 2.684 231 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 231 T C 1.696 176.422 174.700 0.042 0.000 1.036 231 T CA 1.337 63.486 62.100 0.081 0.000 1.148 231 T CB -0.452 68.478 68.868 0.103 0.000 0.863 231 T HN 0.182 nan 8.240 nan 0.000 0.436 232 L N 0.841 122.118 121.223 0.090 0.000 2.012 232 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 232 L C 2.383 179.260 176.870 0.011 0.000 1.073 232 L CA 1.886 56.760 54.840 0.055 0.000 0.748 232 L CB -0.743 41.371 42.059 0.092 0.000 0.891 232 L HN 0.418 nan 8.230 nan 0.000 0.431 233 H N -0.971 118.063 119.070 -0.060 0.000 2.387 233 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 233 H C 2.296 177.517 175.328 -0.178 0.000 1.090 233 H CA 1.721 57.720 56.048 -0.082 0.000 1.332 233 H CB 0.026 29.762 29.762 -0.044 0.000 1.386 233 H HN 0.368 nan 8.280 nan 0.000 0.516 234 L N 0.313 121.453 121.223 -0.139 0.000 2.017 234 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 234 L C 3.008 179.297 176.870 -0.969 0.000 1.073 234 L CA 0.875 55.398 54.840 -0.530 0.000 0.745 234 L CB -0.487 41.272 42.059 -0.500 0.000 0.894 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 A N -0.329 122.129 122.820 -0.605 0.000 1.908 235 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 235 A C 2.325 179.778 177.584 -0.219 0.000 1.181 235 A CA 2.008 53.801 52.037 -0.407 0.000 0.627 235 A CB -0.903 18.010 19.000 -0.145 0.000 0.818 235 A HN 0.217 nan 8.150 nan 0.000 0.445 236 V N 1.431 121.250 119.914 -0.158 0.000 2.343 236 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 236 V C 2.568 178.643 176.094 -0.032 0.000 1.051 236 V CA 2.080 64.341 62.300 -0.064 0.000 1.036 236 V CB -0.964 30.812 31.823 -0.078 0.000 0.654 236 V HN 0.821 nan 8.190 nan 0.000 0.451 237 N N -0.118 118.531 118.700 -0.086 0.000 2.120 237 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 237 N C 1.935 177.522 175.510 0.128 0.000 1.024 237 N CA 1.776 54.830 53.050 0.006 0.000 0.852 237 N CB -0.209 38.270 38.487 -0.014 0.000 1.003 237 N HN 0.475 nan 8.380 nan 0.000 0.424 238 Y N 1.443 121.729 120.300 -0.024 0.000 2.200 238 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 238 Y C 2.561 178.457 175.900 -0.007 0.000 1.137 238 Y CA 0.232 58.310 58.100 -0.037 0.000 1.163 238 Y CB -0.881 37.533 38.460 -0.077 0.000 0.988 238 Y HN 0.024 nan 8.280 nan 0.000 0.518 239 I N 0.003 120.658 120.570 0.141 0.000 2.179 239 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 239 I C 1.930 178.095 176.117 0.079 0.000 1.088 239 I CA 1.657 63.009 61.300 0.086 0.000 1.357 239 I CB -0.343 37.694 38.000 0.062 0.000 1.051 239 I HN 0.104 nan 8.210 nan 0.000 0.409 240 D N 0.499 120.940 120.400 0.069 0.000 2.178 240 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 240 D C 2.354 178.574 176.300 -0.132 0.000 0.974 240 D CA 1.018 55.024 54.000 0.009 0.000 0.841 240 D CB -0.099 40.792 40.800 0.151 0.000 0.953 240 D HN 0.310 nan 8.370 nan 0.000 0.478 241 R N -0.533 119.960 120.500 -0.010 0.000 2.073 241 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 241 R C 2.204 178.465 176.300 -0.065 0.000 1.120 241 R CA 0.473 56.553 56.100 -0.033 0.000 0.967 241 R CB -0.376 29.942 30.300 0.031 0.000 0.862 241 R HN 0.120 nan 8.270 nan 0.000 0.436 242 F N 1.499 121.365 119.950 -0.140 0.000 2.069 242 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 242 F C 1.741 177.418 175.800 -0.206 0.000 1.113 242 F CA 1.518 59.433 58.000 -0.142 0.000 1.214 242 F CB -0.115 38.826 39.000 -0.100 0.000 0.978 242 F HN -0.090 nan 8.300 nan 0.000 0.474 243 L N -0.539 120.644 121.223 -0.067 0.000 2.456 243 L HA -0.160 4.180 4.340 -0.000 0.000 0.224 243 L C 2.097 178.603 176.870 -0.606 0.000 1.148 243 L CA 0.776 55.437 54.840 -0.298 0.000 0.825 243 L CB -0.727 41.136 42.059 -0.327 0.000 0.937 243 L HN 0.088 nan 8.230 nan 0.000 0.450 244 S N -0.832 114.501 115.700 -0.611 0.000 2.522 244 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 244 S C 1.673 176.148 174.600 -0.208 0.000 0.986 244 S CA 1.087 59.047 58.200 -0.399 0.000 0.929 244 S CB 0.060 63.115 63.200 -0.242 0.000 0.769 244 S HN 0.641 nan 8.310 nan 0.000 0.529 245 S N -0.866 114.674 115.700 -0.265 0.000 2.820 245 S HA 0.403 4.873 4.470 -0.000 0.000 0.265 245 S C 0.027 174.460 174.600 -0.279 0.000 1.043 245 S CA -0.538 57.526 58.200 -0.228 0.000 1.245 245 S CB 0.296 63.364 63.200 -0.220 0.000 1.187 245 S HN 0.111 nan 8.310 nan 0.000 0.673 246 M N 2.363 121.744 119.600 -0.365 0.000 2.197 246 M HA 0.503 4.982 4.480 -0.000 0.000 0.301 246 M C -0.871 175.342 176.300 -0.144 0.000 0.987 246 M CA -0.211 54.881 55.300 -0.347 0.000 0.921 246 M CB 1.510 33.652 32.600 -0.763 0.000 1.569 246 M HN -0.001 nan 8.290 nan 0.000 0.431 247 S N 2.297 117.955 115.700 -0.069 0.000 2.531 247 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 247 S C 0.006 174.628 174.600 0.037 0.000 1.305 247 S CA -0.521 57.678 58.200 -0.001 0.000 1.058 247 S CB 0.595 63.795 63.200 -0.001 0.000 0.899 247 S HN 0.481 nan 8.310 nan 0.000 0.493 248 V N 4.773 124.730 119.914 0.071 0.000 2.735 248 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 248 V C -0.193 175.941 176.094 0.068 0.000 1.061 248 V CA -0.829 61.524 62.300 0.090 0.000 0.913 248 V CB 1.772 33.677 31.823 0.137 0.000 1.005 248 V HN 0.722 nan 8.190 nan 0.000 0.428 249 L N 3.517 124.774 121.223 0.055 0.000 2.379 249 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 249 L C 1.753 178.651 176.870 0.047 0.000 1.084 249 L CA -0.581 54.286 54.840 0.045 0.000 0.802 249 L CB 0.846 42.927 42.059 0.038 0.000 1.175 249 L HN 0.646 nan 8.230 nan 0.000 0.448 250 R N 1.921 122.444 120.500 0.039 0.000 2.168 250 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 250 R C 1.806 178.129 176.300 0.040 0.000 1.123 250 R CA 2.020 58.139 56.100 0.033 0.000 0.928 250 R CB -0.820 29.492 30.300 0.020 0.000 0.873 250 R HN 0.970 nan 8.270 nan 0.000 0.434 251 G N 0.420 109.247 108.800 0.045 0.000 2.653 251 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.212 251 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.212 251 G C 1.143 176.136 174.900 0.154 0.000 1.138 251 G CA 0.455 45.599 45.100 0.074 0.000 0.782 251 G HN 0.168 nan 8.290 nan 0.000 0.535 252 K N -0.591 119.867 120.400 0.096 0.000 2.380 252 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 252 K C 1.935 178.531 176.600 -0.007 0.000 1.070 252 K CA -0.429 55.884 56.287 0.043 0.000 1.040 252 K CB -0.054 32.455 32.500 0.015 0.000 0.903 252 K HN 0.260 nan 8.250 nan 0.000 0.549 253 L N 2.440 123.682 121.223 0.032 0.000 2.013 253 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 253 L C 2.410 179.277 176.870 -0.005 0.000 1.073 253 L CA 2.036 56.889 54.840 0.021 0.000 0.753 253 L CB -0.550 41.534 42.059 0.041 0.000 0.890 253 L HN 0.272 nan 8.230 nan 0.000 0.432 254 Q N -1.412 118.399 119.800 0.019 0.000 2.167 254 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 254 Q C 2.190 178.184 176.000 -0.010 0.000 0.970 254 Q CA 1.648 57.455 55.803 0.007 0.000 0.855 254 Q CB -0.207 28.513 28.738 -0.030 0.000 0.911 254 Q HN 0.516 nan 8.270 nan 0.000 0.438 255 L N -0.196 120.859 121.223 -0.279 0.000 2.093 255 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 255 L C 2.024 178.692 176.870 -0.336 0.000 1.085 255 L CA 1.304 55.750 54.840 -0.658 0.000 0.755 255 L CB -0.455 40.921 42.059 -1.138 0.000 0.904 255 L HN 0.084 nan 8.230 nan 0.000 0.435 256 V N 0.075 119.822 119.914 -0.278 0.000 2.358 256 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 256 V C 2.581 178.548 176.094 -0.212 0.000 1.047 256 V CA 1.786 63.880 62.300 -0.342 0.000 1.035 256 V CB -1.466 30.140 31.823 -0.362 0.000 0.658 256 V HN 0.621 nan 8.190 nan 0.000 0.452 257 G N -0.789 107.976 108.800 -0.058 0.000 2.408 257 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 257 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 257 G C 1.684 176.661 174.900 0.128 0.000 1.150 257 G CA 1.392 46.535 45.100 0.071 0.000 0.776 257 G HN 0.468 nan 8.290 nan 0.000 0.542 258 T N 1.596 116.242 114.554 0.153 0.000 2.777 258 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 258 T C 2.821 177.479 174.700 -0.071 0.000 1.040 258 T CA 1.431 63.645 62.100 0.191 0.000 1.141 258 T CB -0.305 68.707 68.868 0.240 0.000 0.868 258 T HN 0.351 nan 8.240 nan 0.000 0.444 259 A N 1.377 124.112 122.820 -0.142 0.000 1.930 259 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 259 A C 2.625 180.093 177.584 -0.192 0.000 1.175 259 A CA 1.697 53.603 52.037 -0.217 0.000 0.627 259 A CB -1.023 17.835 19.000 -0.237 0.000 0.815 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 A N -1.162 121.586 122.820 -0.120 0.000 1.933 260 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 260 A C 2.145 179.739 177.584 0.017 0.000 1.175 260 A CA 2.149 54.192 52.037 0.010 0.000 0.628 260 A CB -0.430 18.589 19.000 0.030 0.000 0.814 260 A HN 0.510 nan 8.150 nan 0.000 0.444 261 M N -0.899 118.667 119.600 -0.056 0.000 2.200 261 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 261 M C 1.819 177.986 176.300 -0.222 0.000 1.066 261 M CA 1.247 56.523 55.300 -0.039 0.000 1.127 261 M CB -0.524 32.141 32.600 0.108 0.000 1.379 261 M HN 0.363 nan 8.290 nan 0.000 0.420 262 L N -0.109 120.726 121.223 -0.646 0.000 1.989 262 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 262 L C 2.031 178.728 176.870 -0.289 0.000 1.071 262 L CA 1.982 56.277 54.840 -0.908 0.000 0.749 262 L CB -0.969 40.548 42.059 -0.902 0.000 0.890 262 L HN 0.400 nan 8.230 nan 0.000 0.431 263 L N -0.599 120.536 121.223 -0.146 0.000 2.017 263 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 263 L C 2.679 179.661 176.870 0.186 0.000 1.073 263 L CA 1.274 56.115 54.840 0.002 0.000 0.745 263 L CB -0.897 41.133 42.059 -0.048 0.000 0.894 263 L HN 0.413 nan 8.230 nan 0.000 0.432 264 A N -0.766 122.206 122.820 0.254 0.000 1.933 264 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 264 A C 2.487 180.198 177.584 0.212 0.000 1.175 264 A CA 2.128 54.311 52.037 0.243 0.000 0.628 264 A CB -0.575 18.415 19.000 -0.017 0.000 0.814 264 A HN 0.399 nan 8.150 nan 0.000 0.444 265 S N -0.263 115.526 115.700 0.149 0.000 2.368 265 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 265 S C 1.939 176.638 174.600 0.165 0.000 1.029 265 S CA 1.535 59.838 58.200 0.172 0.000 0.988 265 S CB -0.222 63.117 63.200 0.232 0.000 0.838 265 S HN 0.628 nan 8.310 nan 0.000 0.462 266 K N 0.174 120.660 120.400 0.144 0.000 2.057 266 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 266 K C 1.863 178.559 176.600 0.160 0.000 1.049 266 K CA 1.330 57.695 56.287 0.131 0.000 0.931 266 K CB -0.278 32.280 32.500 0.098 0.000 0.714 266 K HN 0.346 nan 8.250 nan 0.000 0.440 267 F N 1.699 121.693 119.950 0.075 0.000 2.163 267 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 267 F C 2.270 178.108 175.800 0.063 0.000 1.094 267 F CA 1.524 59.571 58.000 0.079 0.000 1.290 267 F CB 0.200 39.277 39.000 0.128 0.000 1.017 267 F HN -0.063 nan 8.300 nan 0.000 0.483 268 E N -0.011 120.311 120.200 0.204 0.000 2.244 268 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 268 E C 0.443 177.062 176.600 0.032 0.000 0.939 268 E CA 0.144 56.596 56.400 0.086 0.000 0.884 268 E CB -0.084 29.740 29.700 0.207 0.000 0.850 268 E HN 0.166 nan 8.360 nan 0.000 0.481 269 E N 0.548 120.794 120.200 0.076 0.000 2.390 269 E HA 0.034 4.384 4.350 -0.000 0.000 0.261 269 E C 1.388 178.000 176.600 0.020 0.000 1.076 269 E CA 0.001 56.447 56.400 0.076 0.000 0.905 269 E CB 0.832 30.618 29.700 0.143 0.000 0.984 269 E HN 0.212 nan 8.360 nan 0.000 0.427 270 I N 1.064 121.615 120.570 -0.031 0.000 2.163 270 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 270 I C 0.222 176.248 176.117 -0.151 0.000 1.081 270 I CA 1.256 62.431 61.300 -0.208 0.000 1.353 270 I CB 0.010 37.732 38.000 -0.464 0.000 1.054 270 I HN 0.386 nan 8.210 nan 0.000 0.407 271 Y N 0.708 121.026 120.300 0.030 0.000 2.333 271 Y HA 0.539 5.089 4.550 -0.000 0.000 0.324 271 Y C -2.589 173.348 175.900 0.062 0.000 1.033 271 Y CA -4.740 53.384 58.100 0.040 0.000 1.224 271 Y CB -1.256 37.224 38.460 0.033 0.000 1.120 271 Y HN -0.082 nan 8.280 nan 0.000 0.457 272 P HA 0.290 nan 4.420 nan 0.000 0.272 272 P C -2.633 174.776 177.300 0.182 0.000 1.230 272 P CA -1.136 62.092 63.100 0.213 0.000 0.788 272 P CB 0.876 32.694 31.700 0.197 0.000 0.949 273 P HA 0.092 nan 4.420 nan 0.000 0.272 273 P C 0.139 177.531 177.300 0.153 0.000 1.223 273 P CA -0.129 63.006 63.100 0.057 0.000 0.784 273 P CB 0.308 31.846 31.700 -0.270 0.000 0.923 274 E N 1.758 122.017 120.200 0.098 0.000 2.408 274 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 274 E C 0.866 177.593 176.600 0.211 0.000 1.110 274 E CA -0.479 55.999 56.400 0.130 0.000 0.929 274 E CB 0.512 30.259 29.700 0.079 0.000 0.971 274 E HN 0.149 nan 8.360 nan 0.000 0.438 275 V N 2.218 122.255 119.914 0.204 0.000 2.380 275 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 275 V C 2.308 178.542 176.094 0.234 0.000 1.063 275 V CA 2.905 65.350 62.300 0.243 0.000 1.055 275 V CB -0.989 30.912 31.823 0.130 0.000 0.657 275 V HN 0.825 nan 8.190 nan 0.000 0.455 276 A N -0.490 122.422 122.820 0.153 0.000 1.948 276 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 276 A C 2.092 179.767 177.584 0.152 0.000 1.177 276 A CA 2.045 54.164 52.037 0.136 0.000 0.636 276 A CB -0.595 18.458 19.000 0.088 0.000 0.815 276 A HN 0.652 nan 8.150 nan 0.000 0.449 277 E N -0.709 119.542 120.200 0.085 0.000 2.077 277 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 277 E C 1.675 178.237 176.600 -0.064 0.000 0.989 277 E CA 1.010 57.410 56.400 0.001 0.000 0.800 277 E CB -0.505 29.075 29.700 -0.201 0.000 0.746 277 E HN 0.725 nan 8.360 nan 0.000 0.452 278 F N 0.387 120.337 119.950 0.001 0.000 2.293 278 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 278 F C 2.381 178.268 175.800 0.145 0.000 1.086 278 F CA 0.537 58.553 58.000 0.025 0.000 1.375 278 F CB -0.322 38.677 39.000 -0.001 0.000 1.045 278 F HN -0.138 nan 8.300 nan 0.000 0.516 279 V N -1.240 118.862 119.914 0.314 0.000 2.453 279 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 279 V C 2.001 178.246 176.094 0.252 0.000 1.048 279 V CA 1.502 63.963 62.300 0.268 0.000 1.049 279 V CB -0.883 31.069 31.823 0.215 0.000 0.672 279 V HN 0.349 nan 8.190 nan 0.000 0.457 280 Y N 2.264 122.645 120.300 0.135 0.000 2.114 280 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 280 Y C 2.200 178.196 175.900 0.160 0.000 1.143 280 Y CA 2.095 60.268 58.100 0.122 0.000 1.135 280 Y CB -0.385 38.140 38.460 0.109 0.000 0.980 280 Y HN 0.388 nan 8.280 nan 0.000 0.499 281 I N -0.540 120.144 120.570 0.189 0.000 3.164 281 I HA -0.078 4.092 4.170 -0.000 0.000 0.278 281 I C 1.663 177.977 176.117 0.329 0.000 1.320 281 I CA 1.770 63.189 61.300 0.197 0.000 1.422 281 I CB -1.656 36.490 38.000 0.243 0.000 1.066 281 I HN 0.341 nan 8.210 nan 0.000 0.503 282 T N -3.663 111.025 114.554 0.223 0.000 3.105 282 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 282 T C 0.498 175.169 174.700 -0.047 0.000 1.047 282 T CA -0.084 62.103 62.100 0.145 0.000 0.944 282 T CB -0.601 68.395 68.868 0.213 0.000 1.016 282 T HN 0.389 nan 8.240 nan 0.000 0.544 283 D N 2.829 123.170 120.400 -0.098 0.000 2.689 283 D HA -0.140 4.500 4.640 -0.000 0.000 0.237 283 D C -0.462 175.771 176.300 -0.113 0.000 1.148 283 D CA 1.140 55.044 54.000 -0.160 0.000 0.656 283 D CB -1.497 39.219 40.800 -0.139 0.000 1.050 283 D HN 0.600 nan 8.370 nan 0.000 0.426 284 D N -1.765 118.601 120.400 -0.058 0.000 2.737 284 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 284 D C 1.084 177.322 176.300 -0.102 0.000 1.155 284 D CA 1.412 55.397 54.000 -0.025 0.000 0.667 284 D CB -1.373 39.428 40.800 0.002 0.000 1.060 284 D HN 0.394 nan 8.370 nan 0.000 0.427 285 T N -1.454 112.965 114.554 -0.225 0.000 2.942 285 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 285 T C 0.617 174.991 174.700 -0.545 0.000 1.062 285 T CA 1.009 62.828 62.100 -0.470 0.000 1.139 285 T CB 0.171 68.575 68.868 -0.774 0.000 0.883 285 T HN 0.258 nan 8.240 nan 0.000 0.468 286 Y N 0.662 120.967 120.300 0.009 0.000 2.662 286 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 286 Y C 0.606 176.527 175.900 0.034 0.000 1.066 286 Y CA -1.907 56.203 58.100 0.017 0.000 1.116 286 Y CB 0.720 39.190 38.460 0.018 0.000 1.308 286 Y HN -0.131 nan 8.280 nan 0.000 0.502 287 T N -2.889 111.794 114.554 0.215 0.000 2.952 287 T HA 0.290 4.640 4.350 -0.000 0.000 0.286 287 T C 0.876 175.650 174.700 0.124 0.000 1.024 287 T CA -0.931 61.250 62.100 0.135 0.000 1.029 287 T CB 1.764 70.688 68.868 0.094 0.000 1.094 287 T HN 0.756 nan 8.240 nan 0.000 0.515 288 K N 0.724 121.187 120.400 0.105 0.000 2.113 288 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 288 K C 2.114 178.754 176.600 0.068 0.000 1.047 288 K CA 1.565 57.908 56.287 0.094 0.000 0.928 288 K CB -0.157 32.394 32.500 0.085 0.000 0.716 288 K HN 0.689 nan 8.250 nan 0.000 0.446 289 K N 0.529 120.965 120.400 0.060 0.000 2.025 289 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 289 K C 2.162 178.780 176.600 0.030 0.000 1.049 289 K CA 1.682 57.995 56.287 0.043 0.000 0.933 289 K CB 0.018 32.542 32.500 0.040 0.000 0.714 289 K HN 0.270 nan 8.250 nan 0.000 0.438 290 Q N -0.034 119.789 119.800 0.038 0.000 2.124 290 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 290 Q C 2.086 178.060 176.000 -0.043 0.000 0.977 290 Q CA 1.401 57.206 55.803 0.003 0.000 0.850 290 Q CB 0.124 28.883 28.738 0.035 0.000 0.901 290 Q HN 0.151 nan 8.270 nan 0.000 0.429 291 V N 0.966 120.873 119.914 -0.012 0.000 2.307 291 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 291 V C 2.131 178.196 176.094 -0.047 0.000 1.045 291 V CA 1.466 63.741 62.300 -0.041 0.000 1.024 291 V CB -0.412 31.426 31.823 0.025 0.000 0.651 291 V HN 0.361 nan 8.190 nan 0.000 0.449 292 L N -0.688 120.529 121.223 -0.009 0.000 2.141 292 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 292 L C 2.753 179.631 176.870 0.013 0.000 1.094 292 L CA 1.461 56.301 54.840 0.001 0.000 0.763 292 L CB -0.535 41.540 42.059 0.026 0.000 0.908 292 L HN 0.254 nan 8.230 nan 0.000 0.437 293 R N -0.770 119.730 120.500 -0.000 0.000 2.090 293 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 293 R C 2.192 178.479 176.300 -0.021 0.000 1.110 293 R CA 1.246 57.343 56.100 -0.006 0.000 0.973 293 R CB -0.254 30.027 30.300 -0.031 0.000 0.869 293 R HN 0.186 nan 8.270 nan 0.000 0.440 294 M N 1.252 120.811 119.600 -0.068 0.000 2.296 294 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 294 M C 1.867 178.096 176.300 -0.119 0.000 1.064 294 M CA 1.591 56.820 55.300 -0.117 0.000 1.109 294 M CB -0.113 32.366 32.600 -0.201 0.000 1.396 294 M HN 0.058 nan 8.290 nan 0.000 0.430 295 E N -1.289 118.855 120.200 -0.094 0.000 2.051 295 E HA -0.296 4.054 4.350 -0.000 0.000 0.192 295 E C 2.056 178.615 176.600 -0.069 0.000 0.991 295 E CA 1.672 58.004 56.400 -0.114 0.000 0.799 295 E CB -0.407 29.233 29.700 -0.100 0.000 0.748 295 E HN 0.795 nan 8.360 nan 0.000 0.449 296 H N -0.404 118.602 119.070 -0.106 0.000 2.319 296 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 296 H C 2.273 177.555 175.328 -0.077 0.000 1.092 296 H CA 1.529 57.529 56.048 -0.080 0.000 1.302 296 H CB 0.016 29.762 29.762 -0.028 0.000 1.373 296 H HN 0.219 nan 8.280 nan 0.000 0.497 297 L N 0.245 121.559 121.223 0.152 0.000 2.046 297 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 297 L C 2.324 179.291 176.870 0.161 0.000 1.077 297 L CA 1.229 56.150 54.840 0.136 0.000 0.747 297 L CB -0.611 41.518 42.059 0.116 0.000 0.896 297 L HN 0.233 nan 8.230 nan 0.000 0.432 298 V N -0.445 119.501 119.914 0.053 0.000 2.295 298 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 298 V C 2.581 178.614 176.094 -0.102 0.000 1.049 298 V CA 1.974 64.288 62.300 0.023 0.000 1.024 298 V CB -0.582 31.106 31.823 -0.226 0.000 0.648 298 V HN 0.425 nan 8.190 nan 0.000 0.447 299 L N -0.232 120.832 121.223 -0.266 0.000 2.012 299 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 299 L C 2.644 179.274 176.870 -0.399 0.000 1.073 299 L CA 2.053 56.546 54.840 -0.578 0.000 0.748 299 L CB -0.620 40.880 42.059 -0.931 0.000 0.891 299 L HN 0.324 nan 8.230 nan 0.000 0.431 300 K N 0.067 120.387 120.400 -0.134 0.000 2.026 300 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 300 K C 2.005 178.603 176.600 -0.002 0.000 1.048 300 K CA 1.580 57.878 56.287 0.018 0.000 0.929 300 K CB -0.040 32.534 32.500 0.123 0.000 0.713 300 K HN 0.082 nan 8.250 nan 0.000 0.439 301 V N 1.680 121.597 119.914 0.004 0.000 2.490 301 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 301 V C 2.032 178.094 176.094 -0.053 0.000 1.061 301 V CA 1.457 63.732 62.300 -0.042 0.000 1.064 301 V CB -0.256 31.516 31.823 -0.085 0.000 0.670 301 V HN 0.338 nan 8.190 nan 0.000 0.461 302 L N 0.374 121.557 121.223 -0.067 0.000 2.592 302 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 302 L C 1.261 178.086 176.870 -0.075 0.000 1.127 302 L CA 0.767 55.549 54.840 -0.096 0.000 0.884 302 L CB -0.659 41.289 42.059 -0.185 0.000 1.065 302 L HN 0.653 nan 8.230 nan 0.000 0.457 303 T N -3.561 110.973 114.554 -0.034 0.000 3.882 303 T HA -0.322 4.028 4.350 -0.000 0.000 0.366 303 T C 0.384 175.198 174.700 0.190 0.000 0.760 303 T CA 0.585 62.739 62.100 0.091 0.000 1.931 303 T CB -2.796 66.112 68.868 0.066 0.000 1.807 303 T HN 0.315 nan 8.240 nan 0.000 0.790 304 F N -1.069 118.826 119.950 -0.092 0.000 3.079 304 F HA -0.169 4.358 4.527 -0.000 0.000 0.285 304 F C 0.692 176.425 175.800 -0.112 0.000 0.819 304 F CA 1.390 59.328 58.000 -0.104 0.000 1.067 304 F CB -1.465 37.496 39.000 -0.066 0.000 1.263 304 F HN 0.536 nan 8.300 nan 0.000 0.458 305 D N 1.769 122.158 120.400 -0.018 0.000 2.558 305 D HA 0.275 4.915 4.640 -0.000 0.000 0.221 305 D C 1.331 177.530 176.300 -0.168 0.000 1.143 305 D CA -0.035 53.939 54.000 -0.044 0.000 1.010 305 D CB 0.114 40.899 40.800 -0.025 0.000 1.068 305 D HN 0.346 nan 8.370 nan 0.000 0.511 306 L N 0.221 121.296 121.223 -0.247 0.000 2.529 306 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 306 L C 1.493 178.024 176.870 -0.565 0.000 1.113 306 L CA 0.118 54.670 54.840 -0.480 0.000 0.861 306 L CB 0.172 41.884 42.059 -0.577 0.000 1.012 306 L HN 0.127 nan 8.230 nan 0.000 0.461 307 A N 1.281 123.853 122.820 -0.413 0.000 3.077 307 A HA 0.558 4.878 4.320 -0.000 0.000 0.255 307 A C 0.751 178.282 177.584 -0.089 0.000 1.728 307 A CA -0.173 51.692 52.037 -0.286 0.000 1.383 307 A CB -0.722 18.369 19.000 0.151 0.000 1.097 307 A HN 0.218 nan 8.150 nan 0.000 0.634 308 A N 1.672 124.443 122.820 -0.082 0.000 2.322 308 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 308 A C -2.608 174.969 177.584 -0.012 0.000 1.094 308 A CA -1.471 50.558 52.037 -0.014 0.000 0.807 308 A CB 0.034 19.062 19.000 0.046 0.000 1.047 308 A HN 0.420 nan 8.150 nan 0.000 0.487 309 P HA 0.366 nan 4.420 nan 0.000 0.279 309 P C -0.148 177.188 177.300 0.061 0.000 1.239 309 P CA 0.060 63.152 63.100 -0.013 0.000 0.789 309 P CB 1.249 32.970 31.700 0.035 0.000 0.933 310 T N -2.092 112.488 114.554 0.042 0.000 2.907 310 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 310 T C 0.955 175.743 174.700 0.146 0.000 1.066 310 T CA -0.699 61.461 62.100 0.100 0.000 1.012 310 T CB 0.520 69.410 68.868 0.038 0.000 1.184 310 T HN -0.057 nan 8.240 nan 0.000 0.522 311 V N 1.301 121.323 119.914 0.179 0.000 2.407 311 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 311 V C 2.780 178.855 176.094 -0.031 0.000 1.055 311 V CA 2.268 64.651 62.300 0.138 0.000 1.049 311 V CB -1.301 30.627 31.823 0.175 0.000 0.662 311 V HN 0.934 nan 8.190 nan 0.000 0.455 312 N N 0.109 118.660 118.700 -0.249 0.000 2.061 312 N HA -0.232 4.508 4.740 -0.000 0.000 0.193 312 N C 1.940 177.314 175.510 -0.226 0.000 1.030 312 N CA 1.828 54.684 53.050 -0.324 0.000 0.856 312 N CB -0.190 37.987 38.487 -0.517 0.000 1.023 312 N HN 0.567 nan 8.380 nan 0.000 0.424 313 Q N -1.458 118.214 119.800 -0.213 0.000 2.084 313 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 313 Q C 1.630 177.383 176.000 -0.412 0.000 0.978 313 Q CA 1.224 56.856 55.803 -0.286 0.000 0.844 313 Q CB -0.141 28.405 28.738 -0.320 0.000 0.898 313 Q HN 0.409 nan 8.270 nan 0.000 0.426 314 F N 0.334 120.089 119.950 -0.325 0.000 2.206 314 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 314 F C 1.961 177.189 175.800 -0.954 0.000 1.090 314 F CA 0.844 58.494 58.000 -0.585 0.000 1.323 314 F CB -0.181 38.507 39.000 -0.519 0.000 1.028 314 F HN 0.019 nan 8.300 nan 0.000 0.492 315 L N -0.786 120.135 121.223 -0.503 0.000 2.012 315 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 315 L C 2.410 178.710 176.870 -0.949 0.000 1.073 315 L CA 1.689 56.117 54.840 -0.686 0.000 0.748 315 L CB -1.063 40.694 42.059 -0.504 0.000 0.891 315 L HN 0.121 nan 8.230 nan 0.000 0.431 316 T N -1.010 113.214 114.554 -0.551 0.000 2.665 316 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 316 T C 1.891 176.496 174.700 -0.158 0.000 1.035 316 T CA 1.279 63.219 62.100 -0.267 0.000 1.151 316 T CB -0.144 68.643 68.868 -0.135 0.000 0.862 316 T HN 0.319 nan 8.240 nan 0.000 0.438 317 Q N -0.006 119.669 119.800 -0.209 0.000 2.124 317 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 317 Q C 2.167 178.293 176.000 0.211 0.000 0.977 317 Q CA 1.327 57.102 55.803 -0.046 0.000 0.850 317 Q CB -0.565 28.136 28.738 -0.063 0.000 0.901 317 Q HN 0.612 nan 8.270 nan 0.000 0.429 318 Y N -0.268 119.978 120.300 -0.089 0.000 2.242 318 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 318 Y C 2.144 177.997 175.900 -0.078 0.000 1.137 318 Y CA -0.002 57.963 58.100 -0.225 0.000 1.181 318 Y CB -0.884 37.252 38.460 -0.539 0.000 0.989 318 Y HN 0.031 nan 8.280 nan 0.000 0.527 319 F N -0.218 119.840 119.950 0.181 0.000 2.250 319 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 319 F C 2.105 178.010 175.800 0.175 0.000 1.077 319 F CA 0.528 58.667 58.000 0.231 0.000 1.348 319 F CB -1.457 37.682 39.000 0.232 0.000 1.040 319 F HN 0.037 nan 8.300 nan 0.000 0.509 320 L N -1.110 120.310 121.223 0.329 0.000 2.362 320 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 320 L C 1.384 178.240 176.870 -0.024 0.000 1.134 320 L CA 0.865 55.801 54.840 0.160 0.000 0.807 320 L CB -0.650 41.534 42.059 0.208 0.000 0.927 320 L HN 0.200 nan 8.230 nan 0.000 0.447 321 H N 0.243 119.371 119.070 0.097 0.000 2.605 321 H HA 0.204 4.760 4.556 -0.000 0.000 0.308 321 H C 0.008 175.378 175.328 0.071 0.000 1.080 321 H CA 0.088 56.136 56.048 -0.001 0.000 1.119 321 H CB 0.381 30.067 29.762 -0.126 0.000 1.479 321 H HN 0.350 nan 8.280 nan 0.000 0.537 322 Q N 1.415 121.342 119.800 0.210 0.000 2.454 322 Q HA 0.098 4.438 4.340 -0.000 0.000 0.255 322 Q C 0.591 176.667 176.000 0.126 0.000 1.034 322 Q CA -0.578 55.367 55.803 0.236 0.000 0.736 322 Q CB 0.920 29.873 28.738 0.359 0.000 1.210 322 Q HN 0.233 nan 8.270 nan 0.000 0.500 323 Q N 1.527 121.378 119.800 0.085 0.000 2.030 323 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 323 Q C -1.032 174.993 176.000 0.043 0.000 0.986 323 Q CA 1.252 57.082 55.803 0.046 0.000 0.843 323 Q CB -0.956 27.801 28.738 0.031 0.000 0.904 323 Q HN 0.636 nan 8.270 nan 0.000 0.420 324 P HA 0.204 nan 4.420 nan 0.000 0.226 324 P C -1.058 176.257 177.300 0.026 0.000 1.783 324 P CA 0.028 63.144 63.100 0.027 0.000 0.980 324 P CB -0.470 31.242 31.700 0.021 0.000 1.967 325 A N 2.576 125.414 122.820 0.030 0.000 2.532 325 A HA -0.045 4.275 4.320 -0.000 0.000 0.269 325 A C 0.499 178.073 177.584 -0.017 0.000 1.079 325 A CA 0.330 52.378 52.037 0.019 0.000 0.800 325 A CB -0.745 18.268 19.000 0.022 0.000 1.000 325 A HN 0.460 nan 8.150 nan 0.000 0.522 326 N N 2.368 121.043 118.700 -0.042 0.000 2.407 326 N HA 0.181 4.921 4.740 -0.000 0.000 0.277 326 N C 0.653 176.113 175.510 -0.084 0.000 0.995 326 N CA -0.558 52.452 53.050 -0.065 0.000 0.903 326 N CB 1.400 39.848 38.487 -0.065 0.000 1.218 326 N HN 0.473 nan 8.380 nan 0.000 0.487 327 C N 2.924 122.184 119.300 -0.067 0.000 2.435 327 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 327 C C 2.318 177.367 174.990 0.099 0.000 1.321 327 C CA 0.526 59.559 59.018 0.026 0.000 1.752 327 C CB -0.364 27.449 27.740 0.123 0.000 1.959 327 C HN 0.719 nan 8.230 nan 0.000 0.500 328 K N 0.531 120.905 120.400 -0.043 0.000 2.057 328 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 328 K C 1.940 178.572 176.600 0.053 0.000 1.050 328 K CA 1.083 57.398 56.287 0.047 0.000 0.935 328 K CB -0.283 32.182 32.500 -0.059 0.000 0.715 328 K HN 0.345 nan 8.250 nan 0.000 0.439 329 V N 1.909 121.807 119.914 -0.026 0.000 2.295 329 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 329 V C 2.050 178.124 176.094 -0.033 0.000 1.049 329 V CA 1.814 64.082 62.300 -0.053 0.000 1.024 329 V CB -0.422 31.333 31.823 -0.113 0.000 0.648 329 V HN 0.339 nan 8.190 nan 0.000 0.447 330 E N 0.056 120.164 120.200 -0.153 0.000 2.051 330 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 330 E C 2.439 179.124 176.600 0.141 0.000 0.991 330 E CA 1.649 57.886 56.400 -0.272 0.000 0.799 330 E CB -0.228 29.149 29.700 -0.537 0.000 0.748 330 E HN 0.523 nan 8.360 nan 0.000 0.449 331 S N 0.987 116.813 115.700 0.210 0.000 2.370 331 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 331 S C 1.923 176.680 174.600 0.262 0.000 1.033 331 S CA 0.845 59.251 58.200 0.344 0.000 1.011 331 S CB -0.228 63.213 63.200 0.402 0.000 0.852 331 S HN 0.147 nan 8.310 nan 0.000 0.457 332 L N 1.730 123.057 121.223 0.174 0.000 2.093 332 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 332 L C 2.303 179.225 176.870 0.086 0.000 1.085 332 L CA 1.720 56.621 54.840 0.102 0.000 0.755 332 L CB -0.958 41.138 42.059 0.061 0.000 0.904 332 L HN 0.239 nan 8.230 nan 0.000 0.435 333 A N -0.913 122.006 122.820 0.164 0.000 1.898 333 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 333 A C 2.209 179.896 177.584 0.173 0.000 1.181 333 A CA 1.883 54.054 52.037 0.223 0.000 0.620 333 A CB -0.498 18.811 19.000 0.516 0.000 0.819 333 A HN 0.448 nan 8.150 nan 0.000 0.442 334 M N -1.673 118.065 119.600 0.230 0.000 2.159 334 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 334 M C 2.098 178.328 176.300 -0.118 0.000 1.063 334 M CA 1.252 56.649 55.300 0.161 0.000 1.110 334 M CB -1.217 31.565 32.600 0.304 0.000 1.374 334 M HN 0.569 nan 8.290 nan 0.000 0.411 335 F N 1.393 121.016 119.950 -0.544 0.000 2.102 335 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 335 F C 2.012 177.476 175.800 -0.558 0.000 1.105 335 F CA 1.482 58.861 58.000 -1.036 0.000 1.239 335 F CB -0.524 37.933 39.000 -0.904 0.000 0.991 335 F HN 0.001 nan 8.300 nan 0.000 0.474 336 L N -0.292 120.635 121.223 -0.494 0.000 2.141 336 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 336 L C 2.726 179.348 176.870 -0.414 0.000 1.094 336 L CA 1.104 55.620 54.840 -0.541 0.000 0.763 336 L CB -1.485 40.360 42.059 -0.357 0.000 0.908 336 L HN 0.341 nan 8.230 nan 0.000 0.437 337 G N -0.521 108.133 108.800 -0.242 0.000 2.403 337 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 337 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 337 G C 1.479 176.276 174.900 -0.171 0.000 1.154 337 G CA 0.454 45.475 45.100 -0.131 0.000 0.784 337 G HN 0.360 nan 8.290 nan 0.000 0.538 338 E N -0.189 119.885 120.200 -0.209 0.000 2.106 338 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 338 E C 2.498 178.885 176.600 -0.353 0.000 0.984 338 E CA 0.270 56.529 56.400 -0.235 0.000 0.806 338 E CB -0.141 29.484 29.700 -0.125 0.000 0.750 338 E HN 0.414 nan 8.360 nan 0.000 0.458 339 L N 0.646 121.565 121.223 -0.506 0.000 2.083 339 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 339 L C 2.614 179.243 176.870 -0.402 0.000 1.083 339 L CA 1.292 55.840 54.840 -0.487 0.000 0.752 339 L CB -0.502 41.181 42.059 -0.627 0.000 0.899 339 L HN 0.244 nan 8.230 nan 0.000 0.433 340 S N 0.006 115.387 115.700 -0.531 0.000 2.442 340 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 340 S C 1.874 176.303 174.600 -0.284 0.000 1.007 340 S CA 0.844 58.598 58.200 -0.744 0.000 0.965 340 S CB -0.616 61.981 63.200 -1.005 0.000 0.773 340 S HN 0.410 nan 8.310 nan 0.000 0.504 341 L N 0.542 121.618 121.223 -0.245 0.000 2.141 341 L HA -0.027 4.312 4.340 -0.000 0.000 0.209 341 L C 2.450 179.287 176.870 -0.054 0.000 1.094 341 L CA 0.746 55.494 54.840 -0.153 0.000 0.763 341 L CB -0.616 41.294 42.059 -0.248 0.000 0.908 341 L HN 0.310 nan 8.230 nan 0.000 0.437 342 I N -0.382 120.147 120.570 -0.069 0.000 2.315 342 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 342 I C 0.327 176.496 176.117 0.088 0.000 1.117 342 I CA 1.290 62.583 61.300 -0.011 0.000 1.404 342 I CB -0.702 37.228 38.000 -0.118 0.000 1.071 342 I HN 0.237 nan 8.210 nan 0.000 0.419 343 D N 1.063 121.555 120.400 0.152 0.000 2.441 343 D HA 0.366 5.006 4.640 -0.000 0.000 0.231 343 D C 1.113 177.516 176.300 0.172 0.000 1.073 343 D CA -0.055 54.059 54.000 0.189 0.000 0.850 343 D CB 1.976 42.919 40.800 0.240 0.000 1.062 343 D HN -0.022 nan 8.370 nan 0.000 0.524 344 A N 2.420 125.293 122.820 0.088 0.000 1.948 344 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 344 A C 1.002 178.574 177.584 -0.019 0.000 1.177 344 A CA 1.250 53.309 52.037 0.037 0.000 0.636 344 A CB -0.032 18.939 19.000 -0.048 0.000 0.815 344 A HN 0.419 nan 8.150 nan 0.000 0.449 345 D N -1.115 119.259 120.400 -0.044 0.000 2.280 345 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 345 D C -2.210 173.996 176.300 -0.155 0.000 1.082 345 D CA -2.026 51.910 54.000 -0.108 0.000 0.834 345 D CB 1.605 42.349 40.800 -0.093 0.000 1.100 345 D HN 0.109 nan 8.370 nan 0.000 0.486 346 P HA 0.096 nan 4.420 nan 0.000 0.278 346 P C 0.288 177.389 177.300 -0.333 0.000 1.502 346 P CA -0.116 62.788 63.100 -0.328 0.000 1.114 346 P CB 0.068 31.596 31.700 -0.287 0.000 1.541 347 Y N -0.226 120.143 120.300 0.115 0.000 2.439 347 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 347 Y C 2.173 178.137 175.900 0.106 0.000 1.130 347 Y CA 0.544 58.762 58.100 0.197 0.000 1.254 347 Y CB -1.013 37.516 38.460 0.115 0.000 1.000 347 Y HN -0.107 nan 8.280 nan 0.000 0.554 348 L N 0.934 122.217 121.223 0.101 0.000 2.187 348 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 348 L C 2.099 178.959 176.870 -0.016 0.000 1.100 348 L CA 1.742 56.617 54.840 0.059 0.000 0.765 348 L CB -0.781 41.285 42.059 0.013 0.000 0.904 348 L HN 0.310 nan 8.230 nan 0.000 0.437 349 K N -2.549 117.751 120.400 -0.166 0.000 2.505 349 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 349 K C -0.654 175.715 176.600 -0.386 0.000 1.025 349 K CA 0.105 56.209 56.287 -0.304 0.000 1.086 349 K CB -0.094 32.139 32.500 -0.445 0.000 0.840 349 K HN 0.068 nan 8.250 nan 0.000 0.514 350 Y N 1.148 121.453 120.300 0.008 0.000 2.393 350 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 350 Y C 0.137 176.039 175.900 0.003 0.000 0.988 350 Y CA -1.390 56.709 58.100 -0.001 0.000 1.078 350 Y CB 1.390 39.874 38.460 0.039 0.000 1.203 350 Y HN -0.152 nan 8.280 nan 0.000 0.453 351 L N 5.187 126.491 121.223 0.135 0.000 2.452 351 L HA 0.141 4.481 4.340 -0.000 0.000 0.267 351 L C -1.434 175.450 176.870 0.024 0.000 1.188 351 L CA -1.441 53.432 54.840 0.056 0.000 0.821 351 L CB 0.624 42.688 42.059 0.010 0.000 1.102 351 L HN 0.468 nan 8.230 nan 0.000 0.470 352 P HA -0.193 nan 4.420 nan 0.000 0.216 352 P C 1.591 178.789 177.300 -0.170 0.000 1.150 352 P CA 1.466 64.580 63.100 0.023 0.000 0.843 352 P CB 0.161 31.965 31.700 0.173 0.000 0.787 353 S N -1.577 113.768 115.700 -0.593 0.000 2.402 353 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 353 S C 1.927 176.498 174.600 -0.049 0.000 1.021 353 S CA 1.296 58.990 58.200 -0.842 0.000 0.974 353 S CB -1.576 60.932 63.200 -1.153 0.000 0.800 353 S HN -0.036 nan 8.310 nan 0.000 0.484 354 V N 1.872 121.730 119.914 -0.093 0.000 2.407 354 V HA 0.011 4.131 4.120 -0.000 0.000 0.245 354 V C 2.457 178.454 176.094 -0.162 0.000 1.041 354 V CA 1.433 63.610 62.300 -0.204 0.000 1.040 354 V CB -0.644 31.016 31.823 -0.272 0.000 0.671 354 V HN 0.473 nan 8.190 nan 0.000 0.455 355 I N 0.662 121.174 120.570 -0.098 0.000 2.226 355 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 355 I C 2.694 178.795 176.117 -0.027 0.000 1.100 355 I CA 1.546 62.788 61.300 -0.096 0.000 1.374 355 I CB -0.577 37.395 38.000 -0.047 0.000 1.057 355 I HN 0.303 nan 8.210 nan 0.000 0.413 356 A N 0.982 123.837 122.820 0.059 0.000 1.902 356 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 356 A C 2.445 180.253 177.584 0.374 0.000 1.181 356 A CA 1.973 54.125 52.037 0.192 0.000 0.623 356 A CB -1.445 17.637 19.000 0.137 0.000 0.818 356 A HN 0.465 nan 8.150 nan 0.000 0.443 357 G N -0.565 108.421 108.800 0.310 0.000 2.446 357 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 357 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 357 G C 1.757 176.532 174.900 -0.208 0.000 1.168 357 G CA 1.573 46.629 45.100 -0.074 0.000 0.771 357 G HN 0.813 nan 8.290 nan 0.000 0.551 358 A N 1.159 123.874 122.820 -0.175 0.000 1.873 358 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 358 A C 2.840 180.440 177.584 0.027 0.000 1.186 358 A CA 2.260 54.215 52.037 -0.136 0.000 0.616 358 A CB -0.863 18.026 19.000 -0.184 0.000 0.823 358 A HN 0.807 nan 8.150 nan 0.000 0.442 359 A N -1.138 121.714 122.820 0.054 0.000 1.908 359 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 359 A C 2.052 179.766 177.584 0.217 0.000 1.181 359 A CA 1.691 53.776 52.037 0.079 0.000 0.627 359 A CB -0.762 18.272 19.000 0.057 0.000 0.818 359 A HN 0.648 nan 8.150 nan 0.000 0.445 360 F N 0.211 120.302 119.950 0.235 0.000 2.069 360 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 360 F C 2.271 178.279 175.800 0.346 0.000 1.113 360 F CA 2.465 60.698 58.000 0.387 0.000 1.214 360 F CB -0.698 38.660 39.000 0.597 0.000 0.978 360 F HN 0.520 nan 8.300 nan 0.000 0.474 361 H N -0.502 118.741 119.070 0.288 0.000 2.353 361 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 361 H C 2.076 177.440 175.328 0.060 0.000 1.090 361 H CA 2.185 58.333 56.048 0.166 0.000 1.327 361 H CB -0.526 29.304 29.762 0.114 0.000 1.383 361 H HN 0.305 nan 8.280 nan 0.000 0.508 362 L N 0.453 121.685 121.223 0.016 0.000 2.046 362 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 362 L C 2.471 179.327 176.870 -0.023 0.000 1.077 362 L CA 1.991 56.819 54.840 -0.019 0.000 0.747 362 L CB -1.363 40.714 42.059 0.030 0.000 0.896 362 L HN 0.446 nan 8.230 nan 0.000 0.432 363 A N -0.956 121.837 122.820 -0.045 0.000 1.873 363 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 363 A C 2.240 179.765 177.584 -0.099 0.000 1.186 363 A CA 1.768 53.776 52.037 -0.049 0.000 0.616 363 A CB -0.968 18.022 19.000 -0.017 0.000 0.823 363 A HN 0.444 nan 8.150 nan 0.000 0.442 364 L N -1.796 119.302 121.223 -0.210 0.000 2.046 364 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 364 L C 2.292 179.092 176.870 -0.116 0.000 1.077 364 L CA 2.163 56.868 54.840 -0.225 0.000 0.747 364 L CB -0.764 41.084 42.059 -0.353 0.000 0.896 364 L HN 0.510 nan 8.230 nan 0.000 0.432 365 Y N -0.022 120.098 120.300 -0.300 0.000 2.163 365 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 365 Y C 2.493 178.316 175.900 -0.128 0.000 1.136 365 Y CA 2.242 60.189 58.100 -0.255 0.000 1.147 365 Y CB -0.764 37.457 38.460 -0.397 0.000 0.987 365 Y HN 0.193 nan 8.280 nan 0.000 0.509 366 T N -0.584 113.936 114.554 -0.057 0.000 2.746 366 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 366 T C 2.027 176.671 174.700 -0.093 0.000 1.039 366 T CA 1.813 63.874 62.100 -0.065 0.000 1.142 366 T CB -0.643 68.296 68.868 0.119 0.000 0.866 366 T HN 0.187 nan 8.240 nan 0.000 0.444 367 V N 1.424 121.296 119.914 -0.071 0.000 2.446 367 V HA -0.023 4.097 4.120 -0.000 0.000 0.244 367 V C 2.667 178.707 176.094 -0.089 0.000 1.039 367 V CA 1.864 64.124 62.300 -0.066 0.000 1.045 367 V CB -0.459 31.335 31.823 -0.049 0.000 0.681 367 V HN 0.707 nan 8.190 nan 0.000 0.459 368 T N -3.941 110.551 114.554 -0.103 0.000 3.003 368 T HA 0.362 4.712 4.350 -0.000 0.000 0.261 368 T C 1.523 176.161 174.700 -0.104 0.000 1.003 368 T CA 1.003 63.050 62.100 -0.088 0.000 0.917 368 T CB 0.972 69.803 68.868 -0.061 0.000 1.084 368 T HN 0.870 nan 8.240 nan 0.000 0.522 369 G N 1.452 110.144 108.800 -0.180 0.000 2.184 369 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 369 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 369 G C -0.043 174.861 174.900 0.006 0.000 0.975 369 G CA 0.423 45.388 45.100 -0.225 0.000 0.642 369 G HN 0.714 nan 8.290 nan 0.000 0.536 370 Q N 0.161 119.979 119.800 0.031 0.000 2.317 370 Q HA 0.667 5.007 4.340 -0.000 0.000 0.229 370 Q C 0.128 176.224 176.000 0.159 0.000 0.984 370 Q CA 0.142 56.001 55.803 0.094 0.000 0.911 370 Q CB 1.198 29.966 28.738 0.049 0.000 1.217 370 Q HN 0.281 nan 8.270 nan 0.000 0.501 371 S N -0.487 115.342 115.700 0.216 0.000 2.715 371 S HA 0.284 4.754 4.470 -0.000 0.000 0.307 371 S C -1.247 173.641 174.600 0.480 0.000 1.119 371 S CA -0.839 57.585 58.200 0.374 0.000 0.937 371 S CB 0.696 64.155 63.200 0.433 0.000 1.150 371 S HN 0.631 nan 8.310 nan 0.000 0.521 372 W N 5.539 127.138 121.300 0.499 0.000 2.676 372 W HA -0.003 4.657 4.660 -0.000 0.000 0.359 372 W C -2.404 174.220 176.519 0.175 0.000 1.291 372 W CA -0.825 56.699 57.345 0.299 0.000 1.279 372 W CB 0.036 29.558 29.460 0.102 0.000 1.336 372 W HN 0.329 nan 8.180 nan 0.000 0.584 373 P HA -0.113 nan 4.420 nan 0.000 0.269 373 P C 0.362 177.472 177.300 -0.317 0.000 1.209 373 P CA 0.441 63.448 63.100 -0.154 0.000 0.776 373 P CB 1.067 32.717 31.700 -0.084 0.000 0.876 374 E N 2.572 122.678 120.200 -0.157 0.000 2.130 374 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 374 E C 1.887 178.362 176.600 -0.209 0.000 0.998 374 E CA 2.284 58.599 56.400 -0.143 0.000 0.806 374 E CB -0.706 28.955 29.700 -0.065 0.000 0.738 374 E HN 0.512 nan 8.360 nan 0.000 0.459 375 S N -0.323 115.249 115.700 -0.214 0.000 2.382 375 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 375 S C 2.064 176.383 174.600 -0.468 0.000 1.027 375 S CA 1.210 59.270 58.200 -0.232 0.000 0.991 375 S CB -0.509 62.644 63.200 -0.079 0.000 0.823 375 S HN 0.340 nan 8.310 nan 0.000 0.469 376 L N 0.433 121.247 121.223 -0.681 0.000 2.313 376 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 376 L C 2.414 178.889 176.870 -0.658 0.000 1.119 376 L CA 0.576 54.847 54.840 -0.948 0.000 0.809 376 L CB -0.431 40.668 42.059 -1.600 0.000 0.933 376 L HN 0.315 nan 8.230 nan 0.000 0.449 377 I N -0.390 119.880 120.570 -0.500 0.000 2.252 377 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 377 I C 2.668 178.720 176.117 -0.109 0.000 1.102 377 I CA 1.220 62.443 61.300 -0.129 0.000 1.385 377 I CB -0.235 37.734 38.000 -0.051 0.000 1.064 377 I HN 0.229 nan 8.210 nan 0.000 0.414 378 R N 0.707 121.105 120.500 -0.170 0.000 2.075 378 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 378 R C 2.334 178.543 176.300 -0.152 0.000 1.126 378 R CA 1.136 57.161 56.100 -0.124 0.000 0.963 378 R CB -0.310 29.921 30.300 -0.114 0.000 0.858 378 R HN 0.299 nan 8.270 nan 0.000 0.435 379 K N 0.752 120.990 120.400 -0.271 0.000 2.057 379 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 379 K C 1.904 178.354 176.600 -0.250 0.000 1.050 379 K CA 1.914 58.016 56.287 -0.307 0.000 0.935 379 K CB 0.055 32.212 32.500 -0.572 0.000 0.715 379 K HN 0.256 nan 8.250 nan 0.000 0.439 380 T N -4.153 110.248 114.554 -0.256 0.000 3.037 380 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 380 T C 1.399 175.911 174.700 -0.313 0.000 1.073 380 T CA 0.648 62.600 62.100 -0.246 0.000 1.091 380 T CB 0.382 69.081 68.868 -0.283 0.000 0.935 380 T HN 0.398 nan 8.240 nan 0.000 0.488 381 G N 0.795 109.529 108.800 -0.110 0.000 2.184 381 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 381 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 381 G C -0.271 174.730 174.900 0.168 0.000 0.975 381 G CA 0.225 45.327 45.100 0.003 0.000 0.642 381 G HN 0.594 nan 8.290 nan 0.000 0.536 382 Y N 2.124 122.521 120.300 0.161 0.000 2.327 382 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 382 Y C 1.277 177.304 175.900 0.212 0.000 1.035 382 Y CA -0.906 57.272 58.100 0.129 0.000 1.165 382 Y CB 0.837 39.332 38.460 0.060 0.000 1.181 382 Y HN 0.298 nan 8.280 nan 0.000 0.494 383 T N -0.377 114.320 114.554 0.238 0.000 2.927 383 T HA 0.252 4.602 4.350 -0.000 0.000 0.281 383 T C 1.037 175.739 174.700 0.004 0.000 0.998 383 T CA -0.833 61.371 62.100 0.173 0.000 1.019 383 T CB 1.206 70.129 68.868 0.092 0.000 1.061 383 T HN 0.466 nan 8.240 nan 0.000 0.518 384 L N 0.577 121.802 121.223 0.004 0.000 2.127 384 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 384 L C 2.548 179.299 176.870 -0.197 0.000 1.089 384 L CA 1.906 56.625 54.840 -0.201 0.000 0.757 384 L CB -1.244 40.728 42.059 -0.146 0.000 0.899 384 L HN 0.946 nan 8.230 nan 0.000 0.434 385 E N -0.489 119.651 120.200 -0.099 0.000 2.051 385 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 385 E C 2.334 178.870 176.600 -0.107 0.000 0.991 385 E CA 1.696 58.045 56.400 -0.085 0.000 0.799 385 E CB -0.349 29.328 29.700 -0.038 0.000 0.748 385 E HN 0.650 nan 8.360 nan 0.000 0.449 386 S N -0.284 115.352 115.700 -0.106 0.000 2.423 386 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 386 S C 1.978 176.436 174.600 -0.236 0.000 1.014 386 S CA 1.035 59.152 58.200 -0.139 0.000 0.965 386 S CB -0.427 62.709 63.200 -0.107 0.000 0.785 386 S HN 0.332 nan 8.310 nan 0.000 0.495 387 L N 0.771 121.810 121.223 -0.307 0.000 2.418 387 L HA 0.171 4.511 4.340 -0.000 0.000 0.218 387 L C 2.605 179.305 176.870 -0.284 0.000 1.125 387 L CA 0.555 55.166 54.840 -0.382 0.000 0.835 387 L CB -0.417 41.317 42.059 -0.541 0.000 0.953 387 L HN 0.319 nan 8.230 nan 0.000 0.454 388 K N 1.195 121.467 120.400 -0.214 0.000 2.052 388 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 388 K C -0.496 176.041 176.600 -0.104 0.000 1.053 388 K CA 2.054 58.253 56.287 -0.147 0.000 0.934 388 K CB -0.797 31.640 32.500 -0.105 0.000 0.717 388 K HN 0.144 nan 8.250 nan 0.000 0.450 389 P HA -0.175 nan 4.420 nan 0.000 0.215 389 P C 1.497 178.769 177.300 -0.047 0.000 1.153 389 P CA 1.175 64.275 63.100 0.000 0.000 0.853 389 P CB -0.050 31.698 31.700 0.079 0.000 0.788 390 C N -1.513 117.625 119.300 -0.271 0.000 2.457 390 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 390 C C 2.457 177.283 174.990 -0.272 0.000 1.309 390 C CA 0.266 58.894 59.018 -0.649 0.000 1.735 390 C CB -1.962 25.209 27.740 -0.950 0.000 1.992 390 C HN 0.075 nan 8.230 nan 0.000 0.493 391 L N 1.066 122.172 121.223 -0.194 0.000 1.989 391 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 391 L C 2.452 179.335 176.870 0.022 0.000 1.071 391 L CA 2.195 56.983 54.840 -0.087 0.000 0.749 391 L CB -0.819 41.168 42.059 -0.120 0.000 0.890 391 L HN 0.243 nan 8.230 nan 0.000 0.431 392 M N -1.057 118.552 119.600 0.014 0.000 2.149 392 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 392 M C 1.954 178.306 176.300 0.086 0.000 1.064 392 M CA 1.528 56.871 55.300 0.071 0.000 1.102 392 M CB -1.403 31.218 32.600 0.034 0.000 1.369 392 M HN 0.301 nan 8.290 nan 0.000 0.408 393 D N -0.004 120.429 120.400 0.055 0.000 2.123 393 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 393 D C 2.081 178.498 176.300 0.196 0.000 0.976 393 D CA 0.852 54.897 54.000 0.076 0.000 0.831 393 D CB -0.118 40.686 40.800 0.007 0.000 0.974 393 D HN 0.193 nan 8.370 nan 0.000 0.469 394 L N 0.767 122.113 121.223 0.204 0.000 2.093 394 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 394 L C 2.195 179.213 176.870 0.247 0.000 1.085 394 L CA 1.719 56.680 54.840 0.202 0.000 0.755 394 L CB -0.774 41.314 42.059 0.049 0.000 0.904 394 L HN 0.174 nan 8.230 nan 0.000 0.435 395 H N -1.787 117.363 119.070 0.133 0.000 2.353 395 H HA -0.219 4.337 4.556 -0.000 0.000 0.300 395 H C 2.173 177.606 175.328 0.175 0.000 1.090 395 H CA 1.350 57.510 56.048 0.186 0.000 1.327 395 H CB 0.433 30.273 29.762 0.131 0.000 1.383 395 H HN 0.349 nan 8.280 nan 0.000 0.508 396 Q N 0.150 120.023 119.800 0.121 0.000 2.084 396 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 396 Q C 2.303 178.367 176.000 0.107 0.000 0.978 396 Q CA 2.329 58.145 55.803 0.022 0.000 0.844 396 Q CB -0.306 28.447 28.738 0.025 0.000 0.898 396 Q HN 0.399 nan 8.270 nan 0.000 0.426 397 T N -0.091 114.572 114.554 0.183 0.000 2.788 397 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 397 T C 1.221 176.051 174.700 0.217 0.000 1.044 397 T CA 1.289 63.506 62.100 0.195 0.000 1.139 397 T CB -0.496 68.499 68.868 0.213 0.000 0.867 397 T HN 0.325 nan 8.240 nan 0.000 0.454 398 Y N 1.910 122.262 120.300 0.086 0.000 2.114 398 Y HA -0.024 4.526 4.550 -0.000 0.000 0.284 398 Y C 2.067 178.045 175.900 0.130 0.000 1.143 398 Y CA 0.641 58.812 58.100 0.118 0.000 1.135 398 Y CB -0.990 37.582 38.460 0.187 0.000 0.980 398 Y HN 0.147 nan 8.280 nan 0.000 0.499 399 L N 0.040 121.329 121.223 0.111 0.000 1.989 399 L HA -0.288 4.052 4.340 -0.000 0.000 0.211 399 L C 2.332 179.218 176.870 0.026 0.000 1.071 399 L CA 2.041 56.860 54.840 -0.034 0.000 0.749 399 L CB -0.528 41.465 42.059 -0.110 0.000 0.890 399 L HN 0.080 nan 8.230 nan 0.000 0.431 400 K N -0.296 120.146 120.400 0.069 0.000 2.486 400 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 400 K C 2.098 178.783 176.600 0.142 0.000 1.033 400 K CA 0.547 56.886 56.287 0.087 0.000 1.004 400 K CB -0.061 32.489 32.500 0.084 0.000 0.798 400 K HN 0.265 nan 8.250 nan 0.000 0.495 401 A N 2.612 125.538 122.820 0.177 0.000 1.915 401 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 401 A C -0.520 177.184 177.584 0.201 0.000 1.198 401 A CA 1.649 53.811 52.037 0.208 0.000 0.647 401 A CB -1.500 17.677 19.000 0.295 0.000 0.825 401 A HN 0.187 nan 8.150 nan 0.000 0.456 402 P HA -0.100 nan 4.420 nan 0.000 0.221 402 P C 1.137 178.510 177.300 0.120 0.000 1.150 402 P CA 1.014 64.195 63.100 0.134 0.000 0.800 402 P CB 0.048 31.805 31.700 0.095 0.000 0.787 403 Q N -2.333 117.536 119.800 0.115 0.000 2.408 403 Q HA -0.010 4.330 4.340 -0.000 0.000 0.205 403 Q C 0.784 176.844 176.000 0.100 0.000 0.919 403 Q CA 0.353 56.208 55.803 0.086 0.000 0.932 403 Q CB -0.790 27.979 28.738 0.052 0.000 1.058 403 Q HN 0.465 nan 8.270 nan 0.000 0.517 404 H N 0.675 119.780 119.070 0.059 0.000 2.972 404 H HA 0.089 4.645 4.556 -0.000 0.000 0.343 404 H C 0.944 176.305 175.328 0.055 0.000 1.054 404 H CA 0.749 56.831 56.048 0.056 0.000 1.412 404 H CB 1.034 30.834 29.762 0.063 0.000 1.385 404 H HN 0.121 nan 8.280 nan 0.000 0.600 405 A N 4.775 127.577 122.820 -0.029 0.000 1.978 405 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 405 A C 0.952 178.691 177.584 0.258 0.000 1.170 405 A CA 1.085 53.174 52.037 0.086 0.000 0.636 405 A CB -0.005 18.980 19.000 -0.025 0.000 0.810 405 A HN 0.675 nan 8.150 nan 0.000 0.448 406 Q N -0.422 119.717 119.800 0.566 0.000 2.278 406 Q HA 0.461 4.801 4.340 -0.000 0.000 0.257 406 Q C 0.183 176.282 176.000 0.164 0.000 0.928 406 Q CA -0.034 55.934 55.803 0.276 0.000 0.932 406 Q CB 1.484 30.329 28.738 0.179 0.000 1.221 406 Q HN 0.368 nan 8.270 nan 0.000 0.434 407 Q N 0.553 120.432 119.800 0.132 0.000 2.164 407 Q HA 0.186 4.526 4.340 -0.000 0.000 0.226 407 Q C 0.751 176.824 176.000 0.121 0.000 0.813 407 Q CA 0.061 55.938 55.803 0.123 0.000 0.978 407 Q CB 0.880 29.694 28.738 0.126 0.000 1.149 407 Q HN 0.565 nan 8.270 nan 0.000 0.489 408 S N 1.269 117.034 115.700 0.108 0.000 2.387 408 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 408 S C 1.917 176.602 174.600 0.143 0.000 1.035 408 S CA 1.092 59.358 58.200 0.110 0.000 1.014 408 S CB -0.092 63.165 63.200 0.095 0.000 0.836 408 S HN 0.355 nan 8.310 nan 0.000 0.466 409 I N 0.767 121.428 120.570 0.152 0.000 2.286 409 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 409 I C 2.690 179.085 176.117 0.463 0.000 1.104 409 I CA 1.023 62.481 61.300 0.263 0.000 1.397 409 I CB -0.303 37.760 38.000 0.104 0.000 1.072 409 I HN 0.174 nan 8.210 nan 0.000 0.417 410 R N 0.619 121.359 120.500 0.400 0.000 2.083 410 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 410 R C 2.297 178.729 176.300 0.220 0.000 1.137 410 R CA 1.289 57.618 56.100 0.381 0.000 0.951 410 R CB -0.253 30.217 30.300 0.283 0.000 0.851 410 R HN 0.328 nan 8.270 nan 0.000 0.434 411 E N 0.869 121.175 120.200 0.176 0.000 2.038 411 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 411 E C 1.834 178.501 176.600 0.113 0.000 1.000 411 E CA 1.245 57.716 56.400 0.119 0.000 0.803 411 E CB -0.236 29.523 29.700 0.099 0.000 0.750 411 E HN 0.287 nan 8.360 nan 0.000 0.448 412 K N 0.092 120.575 120.400 0.138 0.000 2.044 412 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 412 K C 1.498 178.099 176.600 0.000 0.000 1.049 412 K CA 1.421 57.751 56.287 0.071 0.000 0.927 412 K CB -0.259 32.284 32.500 0.071 0.000 0.713 412 K HN 0.108 nan 8.250 nan 0.000 0.443 413 Y N 0.726 121.046 120.300 0.035 0.000 2.470 413 Y HA 0.102 4.652 4.550 -0.000 0.000 0.302 413 Y C 1.391 177.253 175.900 -0.063 0.000 1.194 413 Y CA 0.267 58.329 58.100 -0.063 0.000 1.271 413 Y CB 0.365 38.618 38.460 -0.344 0.000 1.092 413 Y HN 0.053 nan 8.280 nan 0.000 0.513 414 K N -0.453 119.991 120.400 0.073 0.000 2.242 414 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 414 K C 0.755 177.378 176.600 0.039 0.000 1.050 414 K CA -0.060 56.251 56.287 0.040 0.000 0.981 414 K CB 0.076 32.598 32.500 0.037 0.000 0.795 414 K HN 0.106 nan 8.250 nan 0.000 0.477 415 N N 1.146 119.869 118.700 0.040 0.000 2.292 415 N HA -0.106 4.634 4.740 -0.000 0.000 0.242 415 N C 0.789 176.276 175.510 -0.038 0.000 1.243 415 N CA 0.489 53.533 53.050 -0.009 0.000 0.851 415 N CB 0.944 39.407 38.487 -0.041 0.000 1.093 415 N HN 0.072 nan 8.380 nan 0.000 0.450 416 S N 2.484 118.144 115.700 -0.068 0.000 2.447 416 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 416 S C 1.626 176.104 174.600 -0.204 0.000 1.006 416 S CA 1.049 59.205 58.200 -0.073 0.000 0.957 416 S CB -0.222 62.951 63.200 -0.045 0.000 0.773 416 S HN 0.751 nan 8.310 nan 0.000 0.507 417 K N 0.389 120.602 120.400 -0.313 0.000 2.211 417 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 417 K C 0.329 176.464 176.600 -0.775 0.000 1.047 417 K CA 1.282 57.239 56.287 -0.551 0.000 0.935 417 K CB -0.186 31.899 32.500 -0.692 0.000 0.728 417 K HN 0.543 nan 8.250 nan 0.000 0.452 418 Y N 0.043 120.150 120.300 -0.322 0.000 2.681 418 Y HA 0.190 4.740 4.550 -0.000 0.000 0.267 418 Y C -0.441 175.341 175.900 -0.196 0.000 1.166 418 Y CA -0.601 57.331 58.100 -0.281 0.000 1.209 418 Y CB 0.072 38.449 38.460 -0.138 0.000 1.161 418 Y HN 0.137 nan 8.280 nan 0.000 0.534 419 H N -1.362 117.757 119.070 0.082 0.000 2.776 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 419 H C 1.648 177.008 175.328 0.053 0.000 1.161 419 H CA 0.653 56.731 56.048 0.050 0.000 1.147 419 H CB -1.682 28.109 29.762 0.048 0.000 1.366 419 H HN 0.607 nan 8.280 nan 0.000 0.397 420 G N 0.158 109.028 108.800 0.117 0.000 2.416 420 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.301 420 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.301 420 G C 1.287 176.212 174.900 0.042 0.000 0.985 420 G CA 1.532 46.675 45.100 0.071 0.000 0.934 420 G HN 1.011 nan 8.290 nan 0.000 0.513 421 V N -1.923 118.024 119.914 0.054 0.000 2.913 421 V HA -0.065 4.055 4.120 -0.000 0.000 0.260 421 V C 2.527 178.494 176.094 -0.211 0.000 1.098 421 V CA 2.336 64.626 62.300 -0.018 0.000 1.121 421 V CB -0.457 31.386 31.823 0.033 0.000 0.714 421 V HN 1.073 nan 8.190 nan 0.000 0.487 422 S N 0.084 115.547 115.700 -0.396 0.000 2.561 422 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 422 S C 1.632 176.147 174.600 -0.140 0.000 0.977 422 S CA 1.037 58.871 58.200 -0.610 0.000 0.926 422 S CB -0.504 62.306 63.200 -0.651 0.000 0.769 422 S HN 0.619 nan 8.310 nan 0.000 0.533 423 L N 0.454 121.639 121.223 -0.062 0.000 2.477 423 L HA 0.352 4.692 4.340 -0.000 0.000 0.220 423 L C 0.707 177.590 176.870 0.023 0.000 1.106 423 L CA -0.048 54.792 54.840 0.000 0.000 0.851 423 L CB -0.240 41.823 42.059 0.007 0.000 0.994 423 L HN 0.252 nan 8.230 nan 0.000 0.462 424 L N 0.858 122.105 121.223 0.041 0.000 2.483 424 L HA -0.020 4.320 4.340 -0.000 0.000 0.276 424 L C 0.204 177.110 176.870 0.059 0.000 1.213 424 L CA 0.346 55.225 54.840 0.066 0.000 0.843 424 L CB 0.170 42.297 42.059 0.112 0.000 1.107 424 L HN 0.250 nan 8.230 nan 0.000 0.487 425 N N 3.289 121.996 118.700 0.011 0.000 2.444 425 N HA 0.267 5.007 4.740 -0.000 0.000 0.271 425 N C -2.389 173.053 175.510 -0.113 0.000 1.069 425 N CA -1.406 51.611 53.050 -0.056 0.000 0.965 425 N CB 0.952 39.417 38.487 -0.037 0.000 1.092 425 N HN 0.371 nan 8.380 nan 0.000 0.476 426 P HA 0.140 nan 4.420 nan 0.000 0.271 426 P C -2.379 174.875 177.300 -0.077 0.000 1.216 426 P CA -0.905 61.925 63.100 -0.450 0.000 0.776 426 P CB 0.152 31.281 31.700 -0.953 0.000 0.881 427 P HA 0.011 nan 4.420 nan 0.000 0.270 427 P C 0.609 178.032 177.300 0.204 0.000 1.223 427 P CA 0.040 63.191 63.100 0.085 0.000 0.785 427 P CB 1.172 32.931 31.700 0.099 0.000 0.923 428 E N -0.254 120.037 120.200 0.152 0.000 2.046 428 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 428 E C 0.511 177.261 176.600 0.250 0.000 0.982 428 E CA 0.975 57.465 56.400 0.151 0.000 0.800 428 E CB 0.222 29.971 29.700 0.082 0.000 0.756 428 E HN 0.530 nan 8.360 nan 0.000 0.449 429 T N -1.851 112.857 114.554 0.257 0.000 2.887 429 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 429 T C 0.331 175.165 174.700 0.222 0.000 1.087 429 T CA -0.771 61.489 62.100 0.267 0.000 1.009 429 T CB 1.254 70.213 68.868 0.152 0.000 1.203 429 T HN 0.074 nan 8.240 nan 0.000 0.518 430 L N 1.997 123.298 121.223 0.129 0.000 2.616 430 L HA 0.349 4.689 4.340 -0.000 0.000 0.229 430 L C 1.031 177.852 176.870 -0.082 0.000 1.110 430 L CA 0.108 54.917 54.840 -0.051 0.000 0.884 430 L CB -0.369 41.626 42.059 -0.106 0.000 1.115 430 L HN 0.891 nan 8.230 nan 0.000 0.481 431 N N 1.222 119.939 118.700 0.029 0.000 2.714 431 N HA -0.213 4.527 4.740 -0.000 0.000 0.252 431 N C -0.227 175.272 175.510 -0.019 0.000 1.014 431 N CA 0.355 53.424 53.050 0.031 0.000 0.735 431 N CB -1.045 37.496 38.487 0.089 0.000 0.924 431 N HN 0.277 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.200 121.223 -0.039 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 432 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502