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 2uze_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 0.000 175.855 176.094 -0.398 0.000 1.182 175 V CA 0.000 62.144 62.300 -0.260 0.000 1.235 175 V CB 0.000 31.747 31.823 -0.126 0.000 1.184 176 P HA 0.373 nan 4.420 nan 0.000 0.306 176 P C -0.004 177.041 177.300 -0.425 0.000 1.301 176 P CA 0.235 63.086 63.100 -0.415 0.000 0.744 176 P CB 1.099 32.651 31.700 -0.248 0.000 1.400 177 D N -3.303 116.877 120.400 -0.367 0.000 2.407 177 D HA 0.051 4.696 4.640 0.008 0.000 0.208 177 D C 0.836 176.836 176.300 -0.500 0.000 1.083 177 D CA 0.461 54.192 54.000 -0.448 0.000 0.844 177 D CB -0.284 40.169 40.800 -0.579 0.000 0.967 177 D HN 0.259 nan 8.370 nan 0.000 0.506 178 Y N -0.294 120.022 120.300 0.027 0.000 2.444 178 Y HA 0.232 4.787 4.550 0.007 0.000 0.249 178 Y C 1.686 177.703 175.900 0.195 0.000 1.134 178 Y CA -0.140 58.019 58.100 0.097 0.000 1.261 178 Y CB -0.357 38.157 38.460 0.089 0.000 1.143 178 Y HN 0.168 nan 8.280 nan 0.000 0.523 179 H N 0.118 119.272 119.070 0.139 0.000 2.319 179 H HA -0.158 4.403 4.556 0.008 0.000 0.297 179 H C 1.476 176.892 175.328 0.145 0.000 1.097 179 H CA 1.316 57.437 56.048 0.123 0.000 1.285 179 H CB 0.403 30.214 29.762 0.081 0.000 1.368 179 H HN 0.253 nan 8.280 nan 0.000 0.495 180 E N 0.480 120.831 120.200 0.251 0.000 2.158 180 E HA -0.099 4.256 4.350 0.008 0.000 0.191 180 E C 1.746 178.481 176.600 0.226 0.000 0.982 180 E CA 0.486 57.012 56.400 0.210 0.000 0.823 180 E CB -0.081 29.698 29.700 0.131 0.000 0.766 180 E HN 0.497 nan 8.360 nan 0.000 0.468 181 D N 0.664 121.187 120.400 0.205 0.000 2.117 181 D HA -0.090 4.555 4.640 0.008 0.000 0.197 181 D C 2.103 178.534 176.300 0.218 0.000 0.987 181 D CA 0.644 54.762 54.000 0.197 0.000 0.829 181 D CB -0.144 40.777 40.800 0.201 0.000 0.961 181 D HN 0.204 nan 8.370 nan 0.000 0.460 182 I N 0.142 120.848 120.570 0.227 0.000 2.252 182 I HA -0.263 3.912 4.170 0.008 0.000 0.245 182 I C 2.381 178.604 176.117 0.176 0.000 1.102 182 I CA 0.932 62.353 61.300 0.202 0.000 1.385 182 I CB -0.206 37.882 38.000 0.148 0.000 1.064 182 I HN 0.056 nan 8.210 nan 0.000 0.414 183 H N 0.935 120.068 119.070 0.104 0.000 2.290 183 H HA -0.185 4.376 4.556 0.008 0.000 0.298 183 H C 2.221 177.648 175.328 0.164 0.000 1.087 183 H CA 2.619 58.732 56.048 0.108 0.000 1.291 183 H CB -0.283 29.564 29.762 0.140 0.000 1.369 183 H HN 0.140 nan 8.280 nan 0.000 0.492 184 T N -0.058 114.588 114.554 0.154 0.000 2.652 184 T HA -0.253 4.102 4.350 0.008 0.000 0.267 184 T C 1.659 176.421 174.700 0.103 0.000 1.039 184 T CA 1.647 63.811 62.100 0.108 0.000 1.153 184 T CB -0.883 68.089 68.868 0.173 0.000 0.863 184 T HN 0.438 nan 8.240 nan 0.000 0.428 185 Y N 2.072 122.388 120.300 0.028 0.000 2.128 185 Y HA -0.132 4.422 4.550 0.007 0.000 0.284 185 Y C 2.035 177.939 175.900 0.007 0.000 1.154 185 Y CA 1.099 59.211 58.100 0.020 0.000 1.149 185 Y CB -0.705 37.769 38.460 0.024 0.000 0.976 185 Y HN 0.146 nan 8.280 nan 0.000 0.505 186 L N -0.390 120.747 121.223 -0.143 0.000 2.083 186 L HA -0.225 4.120 4.340 0.008 0.000 0.209 186 L C 2.624 179.502 176.870 0.013 0.000 1.083 186 L CA 1.078 55.797 54.840 -0.201 0.000 0.752 186 L CB -0.585 41.284 42.059 -0.316 0.000 0.899 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 R N 0.614 121.130 120.500 0.027 0.000 2.105 187 R HA -0.156 4.189 4.340 0.008 0.000 0.239 187 R C 2.069 178.360 176.300 -0.014 0.000 1.135 187 R CA 1.372 57.484 56.100 0.020 0.000 0.967 187 R CB -0.509 29.745 30.300 -0.077 0.000 0.861 187 R HN 0.557 nan 8.270 nan 0.000 0.442 188 E N -0.021 120.147 120.200 -0.053 0.000 2.031 188 E HA -0.137 4.218 4.350 0.008 0.000 0.193 188 E C 1.996 178.535 176.600 -0.101 0.000 0.994 188 E CA 1.075 57.443 56.400 -0.054 0.000 0.800 188 E CB -0.112 29.576 29.700 -0.020 0.000 0.752 188 E HN 0.076 nan 8.360 nan 0.000 0.447 189 M N 1.045 120.506 119.600 -0.232 0.000 2.175 189 M HA -0.142 4.343 4.480 0.008 0.000 0.264 189 M C 2.149 178.399 176.300 -0.082 0.000 1.063 189 M CA 1.476 56.647 55.300 -0.216 0.000 1.119 189 M CB -1.007 31.350 32.600 -0.404 0.000 1.377 189 M HN 0.196 nan 8.290 nan 0.000 0.415 190 E N -0.339 119.849 120.200 -0.020 0.000 2.265 190 E HA -0.116 4.239 4.350 0.008 0.000 0.196 190 E C 1.693 178.305 176.600 0.020 0.000 0.996 190 E CA 1.299 57.723 56.400 0.039 0.000 0.832 190 E CB -0.456 29.309 29.700 0.109 0.000 0.756 190 E HN 0.303 nan 8.360 nan 0.000 0.491 191 V N 1.042 120.958 119.914 0.004 0.000 2.649 191 V HA -0.112 4.013 4.120 0.008 0.000 0.248 191 V C 2.166 178.261 176.094 0.002 0.000 1.054 191 V CA 1.586 63.891 62.300 0.007 0.000 1.073 191 V CB -0.256 31.572 31.823 0.008 0.000 0.699 191 V HN 0.202 nan 8.190 nan 0.000 0.463 192 K N -0.647 119.747 120.400 -0.009 0.000 2.103 192 K HA -0.073 4.252 4.320 0.008 0.000 0.204 192 K C 1.811 178.409 176.600 -0.005 0.000 1.052 192 K CA 1.501 57.783 56.287 -0.008 0.000 0.945 192 K CB -0.191 32.299 32.500 -0.017 0.000 0.722 192 K HN 0.415 nan 8.250 nan 0.000 0.443 193 C N 1.841 121.140 119.300 -0.003 0.000 2.791 193 C HA 0.101 4.566 4.460 0.008 0.000 0.270 193 C C 0.093 175.096 174.990 0.023 0.000 1.257 193 C CA -0.773 58.249 59.018 0.008 0.000 1.699 193 C CB -1.073 26.672 27.740 0.009 0.000 1.904 193 C HN 0.332 nan 8.230 nan 0.000 0.603 194 K N 1.968 122.382 120.400 0.023 0.000 2.401 194 K HA 0.356 4.681 4.320 0.008 0.000 0.278 194 K C -2.704 173.916 176.600 0.034 0.000 1.018 194 K CA -1.260 55.048 56.287 0.034 0.000 0.981 194 K CB -0.866 31.652 32.500 0.030 0.000 0.933 194 K HN 0.003 nan 8.250 nan 0.000 0.477 195 P HA 0.023 nan 4.420 nan 0.000 0.270 195 P C -0.814 176.540 177.300 0.089 0.000 1.223 195 P CA -0.350 62.791 63.100 0.069 0.000 0.785 195 P CB 0.388 32.168 31.700 0.134 0.000 0.923 196 K N 1.229 121.694 120.400 0.108 0.000 2.416 196 K HA 0.042 4.367 4.320 0.008 0.000 0.283 196 K C 1.372 178.065 176.600 0.154 0.000 1.037 196 K CA -0.150 56.203 56.287 0.110 0.000 0.995 196 K CB 0.482 33.042 32.500 0.101 0.000 0.938 196 K HN 0.276 nan 8.250 nan 0.000 0.475 197 V N 1.247 121.191 119.914 0.050 0.000 2.407 197 V HA -0.114 4.011 4.120 0.008 0.000 0.248 197 V C 1.367 177.418 176.094 -0.071 0.000 1.055 197 V CA 1.938 64.229 62.300 -0.014 0.000 1.049 197 V CB -0.639 31.142 31.823 -0.070 0.000 0.662 197 V HN 0.842 nan 8.190 nan 0.000 0.455 198 G N -0.676 108.096 108.800 -0.047 0.000 3.609 198 G HA2 0.144 4.109 3.960 0.008 0.000 0.280 198 G HA3 0.144 4.109 3.960 0.008 0.000 0.280 198 G C 0.856 175.708 174.900 -0.081 0.000 1.155 198 G CA 0.335 45.379 45.100 -0.093 0.000 0.876 198 G HN 0.816 nan 8.290 nan 0.000 0.535 199 Y N -1.334 118.952 120.300 -0.024 0.000 2.421 199 Y HA 0.069 4.623 4.550 0.007 0.000 0.292 199 Y C 2.163 178.055 175.900 -0.014 0.000 1.136 199 Y CA 0.869 58.957 58.100 -0.020 0.000 1.255 199 Y CB -0.225 38.225 38.460 -0.017 0.000 0.991 199 Y HN 0.202 nan 8.280 nan 0.000 0.552 200 M N 1.026 120.358 119.600 -0.447 0.000 2.200 200 M HA -0.044 4.441 4.480 0.008 0.000 0.265 200 M C 1.933 178.173 176.300 -0.100 0.000 1.066 200 M CA 1.429 56.561 55.300 -0.280 0.000 1.127 200 M CB -0.442 31.909 32.600 -0.415 0.000 1.379 200 M HN 0.071 nan 8.290 nan 0.000 0.420 201 K N 0.040 120.378 120.400 -0.102 0.000 2.228 201 K HA -0.171 4.154 4.320 0.008 0.000 0.205 201 K C 1.052 177.641 176.600 -0.019 0.000 1.045 201 K CA 1.052 57.306 56.287 -0.054 0.000 0.931 201 K CB -0.095 32.373 32.500 -0.054 0.000 0.727 201 K HN 0.266 nan 8.250 nan 0.000 0.458 202 K N 0.427 120.831 120.400 0.006 0.000 2.358 202 K HA 0.107 4.432 4.320 0.008 0.000 0.197 202 K C 0.388 177.014 176.600 0.044 0.000 1.025 202 K CA 0.157 56.459 56.287 0.025 0.000 1.104 202 K CB 0.573 33.093 32.500 0.032 0.000 0.855 202 K HN 0.065 nan 8.250 nan 0.000 0.531 203 Q N 1.332 121.168 119.800 0.059 0.000 2.322 203 Q HA 0.173 4.518 4.340 0.008 0.000 0.256 203 Q C -1.811 174.213 176.000 0.040 0.000 0.960 203 Q CA -1.526 54.320 55.803 0.072 0.000 0.934 203 Q CB 1.374 30.186 28.738 0.123 0.000 1.200 203 Q HN -0.041 nan 8.270 nan 0.000 0.435 204 P HA 0.004 nan 4.420 nan 0.000 0.235 204 P C 0.360 177.672 177.300 0.020 0.000 1.177 204 P CA 0.650 63.761 63.100 0.019 0.000 0.785 204 P CB 0.605 32.314 31.700 0.015 0.000 0.885 205 D N -0.988 119.430 120.400 0.029 0.000 2.489 205 D HA 0.121 4.766 4.640 0.008 0.000 0.231 205 D C 0.522 176.842 176.300 0.033 0.000 1.114 205 D CA -0.051 53.966 54.000 0.028 0.000 0.842 205 D CB 0.466 41.284 40.800 0.030 0.000 1.133 205 D HN 0.135 nan 8.370 nan 0.000 0.506 206 I N -0.990 119.608 120.570 0.046 0.000 2.797 206 I HA 0.666 4.842 4.170 0.008 0.000 0.307 206 I C -0.210 175.931 176.117 0.040 0.000 1.033 206 I CA -0.737 60.593 61.300 0.051 0.000 1.071 206 I CB 2.171 40.218 38.000 0.078 0.000 1.255 206 I HN -0.164 nan 8.210 nan 0.000 0.445 207 T N -0.680 113.894 114.554 0.032 0.000 2.926 207 T HA 0.377 4.732 4.350 0.008 0.000 0.289 207 T C 0.546 175.254 174.700 0.014 0.000 1.054 207 T CA -0.829 61.277 62.100 0.011 0.000 1.015 207 T CB 1.465 70.336 68.868 0.004 0.000 1.167 207 T HN 0.621 nan 8.240 nan 0.000 0.526 208 N N 0.757 119.451 118.700 -0.011 0.000 2.289 208 N HA -0.110 4.635 4.740 0.008 0.000 0.184 208 N C 1.988 177.517 175.510 0.030 0.000 1.016 208 N CA 1.588 54.637 53.050 -0.003 0.000 0.872 208 N CB -0.305 38.166 38.487 -0.026 0.000 0.973 208 N HN 0.778 nan 8.380 nan 0.000 0.433 209 S N -0.293 115.422 115.700 0.025 0.000 2.458 209 S HA 0.095 4.570 4.470 0.008 0.000 0.223 209 S C 1.968 176.596 174.600 0.046 0.000 1.019 209 S CA 0.039 58.260 58.200 0.034 0.000 0.937 209 S CB 0.075 63.282 63.200 0.011 0.000 0.788 209 S HN 0.119 nan 8.310 nan 0.000 0.511 210 M N 1.131 120.756 119.600 0.042 0.000 2.099 210 M HA -0.010 4.475 4.480 0.008 0.000 0.262 210 M C 2.646 178.990 176.300 0.072 0.000 1.067 210 M CA 1.581 56.910 55.300 0.049 0.000 1.124 210 M CB -0.364 32.262 32.600 0.044 0.000 1.353 210 M HN 0.376 nan 8.290 nan 0.000 0.410 211 R N 0.596 121.146 120.500 0.084 0.000 2.096 211 R HA -0.186 4.159 4.340 0.008 0.000 0.240 211 R C 2.087 178.453 176.300 0.110 0.000 1.139 211 R CA 1.899 58.063 56.100 0.107 0.000 0.952 211 R CB -0.362 30.009 30.300 0.118 0.000 0.854 211 R HN 0.378 nan 8.270 nan 0.000 0.436 212 A N 0.914 123.796 122.820 0.104 0.000 1.940 212 A HA -0.161 4.164 4.320 0.008 0.000 0.219 212 A C 2.159 179.823 177.584 0.133 0.000 1.176 212 A CA 1.536 53.647 52.037 0.123 0.000 0.631 212 A CB -0.462 18.628 19.000 0.150 0.000 0.814 212 A HN 0.398 nan 8.150 nan 0.000 0.446 213 I N -1.054 119.587 120.570 0.119 0.000 2.202 213 I HA -0.207 3.968 4.170 0.008 0.000 0.242 213 I C 2.412 178.630 176.117 0.169 0.000 1.091 213 I CA 1.196 62.571 61.300 0.124 0.000 1.368 213 I CB -0.245 37.802 38.000 0.077 0.000 1.058 213 I HN 0.426 nan 8.210 nan 0.000 0.410 214 L N 0.375 121.695 121.223 0.161 0.000 2.042 214 L HA -0.175 4.170 4.340 0.008 0.000 0.210 214 L C 2.369 179.417 176.870 0.297 0.000 1.076 214 L CA 1.815 56.800 54.840 0.242 0.000 0.749 214 L CB -0.403 41.764 42.059 0.181 0.000 0.893 214 L HN -0.023 nan 8.230 nan 0.000 0.432 215 V N -0.150 119.874 119.914 0.183 0.000 2.358 215 V HA -0.299 3.826 4.120 0.008 0.000 0.246 215 V C 2.288 178.451 176.094 0.115 0.000 1.047 215 V CA 2.004 64.376 62.300 0.120 0.000 1.035 215 V CB -0.761 31.100 31.823 0.064 0.000 0.658 215 V HN 0.602 nan 8.190 nan 0.000 0.452 216 D N -1.325 119.160 120.400 0.143 0.000 2.144 216 D HA -0.266 4.379 4.640 0.008 0.000 0.199 216 D C 1.889 178.297 176.300 0.179 0.000 0.984 216 D CA 1.408 55.489 54.000 0.135 0.000 0.834 216 D CB -0.205 40.684 40.800 0.148 0.000 0.955 216 D HN 0.555 nan 8.370 nan 0.000 0.465 217 W N 0.848 122.182 121.300 0.056 0.000 2.363 217 W HA -0.075 4.590 4.660 0.008 0.000 0.296 217 W C 1.591 178.153 176.519 0.072 0.000 1.212 217 W CA 1.134 58.517 57.345 0.062 0.000 1.260 217 W CB -0.346 29.150 29.460 0.061 0.000 1.131 217 W HN 0.019 nan 8.180 nan 0.000 0.530 218 L N -0.098 121.072 121.223 -0.089 0.000 2.131 218 L HA -0.228 4.117 4.340 0.008 0.000 0.210 218 L C 2.262 179.026 176.870 -0.177 0.000 1.092 218 L CA 1.038 55.715 54.840 -0.271 0.000 0.759 218 L CB -1.167 40.848 42.059 -0.073 0.000 0.903 218 L HN -0.127 nan 8.230 nan 0.000 0.435 219 V N 0.029 119.901 119.914 -0.069 0.000 2.287 219 V HA -0.288 3.837 4.120 0.008 0.000 0.248 219 V C 2.366 178.437 176.094 -0.039 0.000 1.053 219 V CA 1.923 64.210 62.300 -0.022 0.000 1.027 219 V CB -0.500 31.341 31.823 0.029 0.000 0.646 219 V HN 0.484 nan 8.190 nan 0.000 0.447 220 E N -0.120 120.041 120.200 -0.066 0.000 2.077 220 E HA -0.175 4.180 4.350 0.008 0.000 0.193 220 E C 2.266 178.795 176.600 -0.119 0.000 0.989 220 E CA 1.469 57.830 56.400 -0.065 0.000 0.800 220 E CB -0.287 29.401 29.700 -0.019 0.000 0.746 220 E HN 0.451 nan 8.360 nan 0.000 0.452 221 V N 1.036 120.779 119.914 -0.284 0.000 2.332 221 V HA -0.235 3.890 4.120 0.008 0.000 0.248 221 V C 2.360 178.458 176.094 0.005 0.000 1.055 221 V CA 2.092 64.270 62.300 -0.204 0.000 1.038 221 V CB -0.963 30.564 31.823 -0.495 0.000 0.651 221 V HN 0.436 nan 8.190 nan 0.000 0.450 222 G N -1.051 107.729 108.800 -0.034 0.000 2.422 222 G HA2 -0.174 3.791 3.960 0.008 0.000 0.218 222 G HA3 -0.174 3.791 3.960 0.008 0.000 0.218 222 G C 1.512 176.442 174.900 0.050 0.000 1.140 222 G CA 0.438 45.561 45.100 0.039 0.000 0.775 222 G HN 0.464 nan 8.290 nan 0.000 0.545 223 E N 0.369 120.580 120.200 0.018 0.000 2.072 223 E HA -0.086 4.269 4.350 0.008 0.000 0.191 223 E C 2.243 178.829 176.600 -0.023 0.000 0.985 223 E CA 0.790 57.196 56.400 0.010 0.000 0.801 223 E CB -0.113 29.591 29.700 0.008 0.000 0.750 223 E HN 0.616 nan 8.360 nan 0.000 0.452 224 E N -0.438 119.733 120.200 -0.049 0.000 2.072 224 E HA -0.149 4.206 4.350 0.008 0.000 0.191 224 E C 1.210 177.611 176.600 -0.333 0.000 0.985 224 E CA 0.731 57.029 56.400 -0.172 0.000 0.801 224 E CB 0.017 29.603 29.700 -0.190 0.000 0.750 224 E HN 0.247 nan 8.360 nan 0.000 0.452 225 Y N 0.255 120.522 120.300 -0.055 0.000 2.490 225 Y HA 0.169 4.724 4.550 0.008 0.000 0.281 225 Y C 0.091 175.980 175.900 -0.019 0.000 1.174 225 Y CA 0.310 58.378 58.100 -0.054 0.000 1.295 225 Y CB 0.322 38.721 38.460 -0.101 0.000 1.062 225 Y HN -0.134 nan 8.280 nan 0.000 0.522 226 K N 0.458 120.893 120.400 0.058 0.000 3.096 226 K HA -0.202 4.123 4.320 0.008 0.000 0.266 226 K C -0.748 175.907 176.600 0.092 0.000 1.043 226 K CA 0.147 56.466 56.287 0.053 0.000 0.758 226 K CB -1.932 30.584 32.500 0.027 0.000 1.260 226 K HN 0.322 nan 8.250 nan 0.000 0.481 227 L N 1.004 122.293 121.223 0.110 0.000 2.418 227 L HA 0.167 4.512 4.340 0.008 0.000 0.265 227 L C 1.288 178.218 176.870 0.101 0.000 1.143 227 L CA -0.810 54.097 54.840 0.112 0.000 0.809 227 L CB 0.524 42.654 42.059 0.117 0.000 1.124 227 L HN 0.138 nan 8.230 nan 0.000 0.456 228 Q N 1.209 121.069 119.800 0.099 0.000 2.432 228 Q HA -0.006 4.339 4.340 0.008 0.000 0.264 228 Q C 0.616 176.689 176.000 0.123 0.000 1.035 228 Q CA 0.069 55.933 55.803 0.102 0.000 0.908 228 Q CB 0.475 29.264 28.738 0.084 0.000 1.280 228 Q HN 0.450 nan 8.270 nan 0.000 0.455 229 N N 1.506 120.296 118.700 0.150 0.000 2.289 229 N HA -0.178 4.567 4.740 0.008 0.000 0.184 229 N C 1.363 177.002 175.510 0.215 0.000 1.016 229 N CA 0.880 54.051 53.050 0.202 0.000 0.872 229 N CB 0.110 38.740 38.487 0.238 0.000 0.973 229 N HN 0.546 nan 8.380 nan 0.000 0.433 230 E N 0.409 120.676 120.200 0.111 0.000 2.106 230 E HA -0.068 4.287 4.350 0.008 0.000 0.192 230 E C 1.468 178.125 176.600 0.095 0.000 0.984 230 E CA 1.329 57.769 56.400 0.067 0.000 0.806 230 E CB -0.410 29.310 29.700 0.034 0.000 0.750 230 E HN 0.189 nan 8.360 nan 0.000 0.458 231 T N 1.303 115.913 114.554 0.094 0.000 2.746 231 T HA -0.122 4.233 4.350 0.008 0.000 0.267 231 T C 1.733 176.444 174.700 0.018 0.000 1.039 231 T CA 1.168 63.308 62.100 0.067 0.000 1.142 231 T CB -0.298 68.623 68.868 0.089 0.000 0.866 231 T HN 0.178 nan 8.240 nan 0.000 0.444 232 L N -0.030 121.225 121.223 0.054 0.000 1.994 232 L HA -0.163 4.182 4.340 0.008 0.000 0.208 232 L C 2.512 179.346 176.870 -0.061 0.000 1.071 232 L CA 1.917 56.757 54.840 -0.000 0.000 0.745 232 L CB -0.404 41.672 42.059 0.028 0.000 0.892 232 L HN 0.336 nan 8.230 nan 0.000 0.431 233 H N -0.309 118.723 119.070 -0.064 0.000 2.352 233 H HA -0.209 4.351 4.556 0.008 0.000 0.299 233 H C 2.227 177.453 175.328 -0.171 0.000 1.097 233 H CA 2.019 58.017 56.048 -0.083 0.000 1.311 233 H CB -0.240 29.492 29.762 -0.050 0.000 1.377 233 H HN 0.253 nan 8.280 nan 0.000 0.504 234 L N -0.392 120.757 121.223 -0.124 0.000 1.994 234 L HA -0.222 4.123 4.340 0.008 0.000 0.208 234 L C 2.769 179.123 176.870 -0.860 0.000 1.071 234 L CA 1.056 55.614 54.840 -0.469 0.000 0.745 234 L CB -0.654 41.148 42.059 -0.429 0.000 0.892 234 L HN 0.364 nan 8.230 nan 0.000 0.431 235 A N -0.333 122.144 122.820 -0.572 0.000 1.917 235 A HA -0.204 4.121 4.320 0.008 0.000 0.219 235 A C 2.305 179.754 177.584 -0.225 0.000 1.182 235 A CA 2.217 54.021 52.037 -0.388 0.000 0.633 235 A CB -0.984 17.919 19.000 -0.163 0.000 0.819 235 A HN 0.243 nan 8.150 nan 0.000 0.448 236 V N 1.182 120.993 119.914 -0.172 0.000 2.343 236 V HA -0.287 3.838 4.120 0.008 0.000 0.247 236 V C 2.521 178.590 176.094 -0.043 0.000 1.051 236 V CA 2.097 64.349 62.300 -0.080 0.000 1.036 236 V CB -1.048 30.721 31.823 -0.090 0.000 0.654 236 V HN 0.797 nan 8.190 nan 0.000 0.451 237 N N -0.178 118.471 118.700 -0.085 0.000 2.061 237 N HA -0.251 4.494 4.740 0.008 0.000 0.193 237 N C 1.976 177.555 175.510 0.115 0.000 1.030 237 N CA 2.071 55.118 53.050 -0.004 0.000 0.856 237 N CB -0.205 38.264 38.487 -0.030 0.000 1.023 237 N HN 0.490 nan 8.380 nan 0.000 0.424 238 Y N 1.328 121.605 120.300 -0.038 0.000 2.145 238 Y HA -0.047 4.508 4.550 0.008 0.000 0.286 238 Y C 2.539 178.427 175.900 -0.021 0.000 1.145 238 Y CA 0.349 58.418 58.100 -0.052 0.000 1.148 238 Y CB -0.900 37.504 38.460 -0.094 0.000 0.981 238 Y HN 0.060 nan 8.280 nan 0.000 0.507 239 I N 0.002 120.655 120.570 0.137 0.000 2.179 239 I HA -0.300 3.875 4.170 0.008 0.000 0.242 239 I C 2.026 178.184 176.117 0.068 0.000 1.088 239 I CA 1.677 63.027 61.300 0.083 0.000 1.357 239 I CB -0.389 37.645 38.000 0.057 0.000 1.051 239 I HN 0.091 nan 8.210 nan 0.000 0.409 240 D N 0.651 121.081 120.400 0.050 0.000 2.144 240 D HA -0.142 4.503 4.640 0.008 0.000 0.199 240 D C 2.374 178.561 176.300 -0.189 0.000 0.984 240 D CA 1.171 55.153 54.000 -0.030 0.000 0.834 240 D CB -0.186 40.691 40.800 0.129 0.000 0.955 240 D HN 0.308 nan 8.370 nan 0.000 0.465 241 R N -0.472 120.004 120.500 -0.040 0.000 2.075 241 R HA -0.054 4.291 4.340 0.008 0.000 0.232 241 R C 2.241 178.489 176.300 -0.087 0.000 1.126 241 R CA 0.562 56.628 56.100 -0.057 0.000 0.963 241 R CB -0.404 29.904 30.300 0.014 0.000 0.858 241 R HN 0.148 nan 8.270 nan 0.000 0.435 242 F N 1.257 121.110 119.950 -0.161 0.000 2.134 242 F HA -0.123 4.409 4.527 0.009 0.000 0.299 242 F C 1.651 177.323 175.800 -0.214 0.000 1.097 242 F CA 1.434 59.339 58.000 -0.160 0.000 1.264 242 F CB 0.010 38.939 39.000 -0.118 0.000 1.001 242 F HN -0.098 nan 8.300 nan 0.000 0.479 243 L N -0.866 120.261 121.223 -0.161 0.000 2.552 243 L HA -0.084 4.261 4.340 0.008 0.000 0.227 243 L C 2.245 178.725 176.870 -0.650 0.000 1.146 243 L CA 0.417 55.045 54.840 -0.353 0.000 0.858 243 L CB -0.632 41.257 42.059 -0.284 0.000 0.969 243 L HN 0.046 nan 8.230 nan 0.000 0.451 244 S N -0.346 114.958 115.700 -0.660 0.000 2.402 244 S HA -0.114 4.361 4.470 0.008 0.000 0.229 244 S C 2.023 176.491 174.600 -0.220 0.000 1.021 244 S CA 1.573 59.536 58.200 -0.395 0.000 0.974 244 S CB 0.035 63.091 63.200 -0.239 0.000 0.800 244 S HN 0.632 nan 8.310 nan 0.000 0.484 245 S N -0.904 114.626 115.700 -0.285 0.000 2.559 245 S HA 0.379 4.854 4.470 0.008 0.000 0.226 245 S C 0.300 174.725 174.600 -0.292 0.000 1.030 245 S CA -0.346 57.709 58.200 -0.242 0.000 0.956 245 S CB 0.205 63.270 63.200 -0.225 0.000 0.900 245 S HN 0.116 nan 8.310 nan 0.000 0.510 246 M N 2.390 121.739 119.600 -0.417 0.000 2.181 246 M HA 0.496 4.981 4.480 0.008 0.000 0.323 246 M C -0.575 175.611 176.300 -0.189 0.000 1.004 246 M CA -0.329 54.724 55.300 -0.412 0.000 0.941 246 M CB 1.243 33.299 32.600 -0.906 0.000 1.579 246 M HN -0.011 nan 8.290 nan 0.000 0.427 247 S N 2.213 117.857 115.700 -0.094 0.000 2.531 247 S HA 0.522 4.997 4.470 0.008 0.000 0.279 247 S C -0.188 174.427 174.600 0.026 0.000 1.305 247 S CA -0.408 57.783 58.200 -0.014 0.000 1.058 247 S CB 0.421 63.617 63.200 -0.006 0.000 0.899 247 S HN 0.482 nan 8.310 nan 0.000 0.493 248 V N 5.427 125.379 119.914 0.063 0.000 2.709 248 V HA 0.421 4.546 4.120 0.008 0.000 0.308 248 V C -0.118 176.018 176.094 0.070 0.000 1.062 248 V CA -0.816 61.538 62.300 0.090 0.000 0.901 248 V CB 1.848 33.758 31.823 0.144 0.000 1.003 248 V HN 0.730 nan 8.190 nan 0.000 0.425 249 L N 4.203 125.463 121.223 0.061 0.000 2.439 249 L HA 0.424 4.769 4.340 0.008 0.000 0.261 249 L C 1.972 178.874 176.870 0.055 0.000 1.153 249 L CA -0.423 54.448 54.840 0.051 0.000 0.808 249 L CB 0.719 42.804 42.059 0.043 0.000 1.126 249 L HN 0.826 nan 8.230 nan 0.000 0.460 250 R N 1.191 121.718 120.500 0.044 0.000 2.127 250 R HA -0.111 4.234 4.340 0.008 0.000 0.238 250 R C 1.530 177.857 176.300 0.045 0.000 1.134 250 R CA 1.494 57.619 56.100 0.041 0.000 0.975 250 R CB -0.766 29.550 30.300 0.026 0.000 0.865 250 R HN 0.832 nan 8.270 nan 0.000 0.447 251 G N 0.933 109.762 108.800 0.049 0.000 2.509 251 G HA2 -0.130 3.835 3.960 0.008 0.000 0.218 251 G HA3 -0.130 3.835 3.960 0.008 0.000 0.218 251 G C 1.252 176.244 174.900 0.154 0.000 1.124 251 G CA 0.148 45.288 45.100 0.068 0.000 0.776 251 G HN 0.151 nan 8.290 nan 0.000 0.547 252 K N -0.145 120.326 120.400 0.117 0.000 2.354 252 K HA 0.323 4.648 4.320 0.008 0.000 0.194 252 K C 2.102 178.710 176.600 0.013 0.000 1.038 252 K CA -0.355 55.983 56.287 0.085 0.000 1.052 252 K CB -0.068 32.463 32.500 0.050 0.000 0.861 252 K HN 0.277 nan 8.250 nan 0.000 0.535 253 L N 1.215 122.466 121.223 0.047 0.000 2.042 253 L HA -0.235 4.110 4.340 0.008 0.000 0.210 253 L C 2.486 179.356 176.870 -0.001 0.000 1.076 253 L CA 1.695 56.553 54.840 0.031 0.000 0.749 253 L CB -0.088 42.002 42.059 0.053 0.000 0.893 253 L HN 0.310 nan 8.230 nan 0.000 0.432 254 Q N -0.585 119.229 119.800 0.023 0.000 2.230 254 Q HA -0.235 4.110 4.340 0.008 0.000 0.202 254 Q C 2.179 178.132 176.000 -0.078 0.000 0.963 254 Q CA 0.978 56.779 55.803 -0.003 0.000 0.866 254 Q CB 0.063 28.769 28.738 -0.054 0.000 0.931 254 Q HN 0.441 nan 8.270 nan 0.000 0.452 255 L N -0.081 120.905 121.223 -0.396 0.000 2.056 255 L HA -0.142 4.203 4.340 0.008 0.000 0.207 255 L C 2.081 178.726 176.870 -0.374 0.000 1.078 255 L CA 1.353 55.760 54.840 -0.721 0.000 0.749 255 L CB -0.507 40.898 42.059 -1.089 0.000 0.901 255 L HN 0.057 nan 8.230 nan 0.000 0.433 256 V N 0.005 119.746 119.914 -0.289 0.000 2.287 256 V HA -0.237 3.888 4.120 0.008 0.000 0.248 256 V C 2.627 178.595 176.094 -0.210 0.000 1.053 256 V CA 1.851 63.948 62.300 -0.338 0.000 1.027 256 V CB -1.767 29.876 31.823 -0.301 0.000 0.646 256 V HN 0.615 nan 8.190 nan 0.000 0.447 257 G N -0.503 108.260 108.800 -0.060 0.000 2.442 257 G HA2 -0.242 3.723 3.960 0.008 0.000 0.219 257 G HA3 -0.242 3.723 3.960 0.008 0.000 0.219 257 G C 1.682 176.634 174.900 0.088 0.000 1.141 257 G CA 1.620 46.763 45.100 0.072 0.000 0.763 257 G HN 0.492 nan 8.290 nan 0.000 0.554 258 T N 1.522 116.127 114.554 0.085 0.000 2.770 258 T HA 0.116 4.471 4.350 0.008 0.000 0.263 258 T C 2.853 177.428 174.700 -0.208 0.000 1.039 258 T CA 1.328 63.466 62.100 0.063 0.000 1.142 258 T CB -0.383 68.575 68.868 0.150 0.000 0.868 258 T HN 0.353 nan 8.240 nan 0.000 0.435 259 A N 1.561 124.244 122.820 -0.228 0.000 1.940 259 A HA 0.099 4.424 4.320 0.008 0.000 0.219 259 A C 2.609 180.050 177.584 -0.239 0.000 1.176 259 A CA 1.905 53.779 52.037 -0.273 0.000 0.631 259 A CB -1.068 17.769 19.000 -0.272 0.000 0.814 259 A HN 0.508 nan 8.150 nan 0.000 0.446 260 A N -1.409 121.309 122.820 -0.171 0.000 1.930 260 A HA -0.052 4.273 4.320 0.008 0.000 0.217 260 A C 2.138 179.710 177.584 -0.019 0.000 1.175 260 A CA 2.069 54.087 52.037 -0.033 0.000 0.627 260 A CB -0.414 18.588 19.000 0.004 0.000 0.815 260 A HN 0.499 nan 8.150 nan 0.000 0.443 261 M N -0.892 118.644 119.600 -0.107 0.000 2.254 261 M HA 0.023 4.508 4.480 0.008 0.000 0.265 261 M C 1.768 177.929 176.300 -0.232 0.000 1.066 261 M CA 1.070 56.312 55.300 -0.098 0.000 1.123 261 M CB -0.508 32.083 32.600 -0.015 0.000 1.388 261 M HN 0.365 nan 8.290 nan 0.000 0.425 262 L N -0.356 120.502 121.223 -0.607 0.000 2.027 262 L HA -0.117 4.228 4.340 0.008 0.000 0.206 262 L C 2.014 178.758 176.870 -0.210 0.000 1.074 262 L CA 1.894 56.297 54.840 -0.728 0.000 0.745 262 L CB -0.862 40.693 42.059 -0.839 0.000 0.898 262 L HN 0.368 nan 8.230 nan 0.000 0.433 263 L N -0.619 120.530 121.223 -0.124 0.000 2.017 263 L HA -0.195 4.150 4.340 0.008 0.000 0.208 263 L C 2.662 179.642 176.870 0.183 0.000 1.073 263 L CA 1.353 56.198 54.840 0.008 0.000 0.745 263 L CB -0.831 41.196 42.059 -0.054 0.000 0.894 263 L HN 0.390 nan 8.230 nan 0.000 0.432 264 A N -0.983 121.982 122.820 0.242 0.000 1.940 264 A HA -0.211 4.114 4.320 0.008 0.000 0.219 264 A C 2.481 180.187 177.584 0.203 0.000 1.176 264 A CA 2.142 54.312 52.037 0.221 0.000 0.631 264 A CB -0.611 18.375 19.000 -0.024 0.000 0.814 264 A HN 0.397 nan 8.150 nan 0.000 0.446 265 S N -0.290 115.496 115.700 0.144 0.000 2.356 265 S HA -0.156 4.319 4.470 0.008 0.000 0.223 265 S C 1.974 176.662 174.600 0.146 0.000 1.032 265 S CA 1.673 59.967 58.200 0.157 0.000 1.005 265 S CB -0.251 63.078 63.200 0.214 0.000 0.867 265 S HN 0.644 nan 8.310 nan 0.000 0.449 266 K N 0.169 120.652 120.400 0.137 0.000 2.063 266 K HA -0.104 4.221 4.320 0.008 0.000 0.208 266 K C 1.868 178.553 176.600 0.143 0.000 1.048 266 K CA 1.430 57.788 56.287 0.119 0.000 0.928 266 K CB -0.333 32.227 32.500 0.100 0.000 0.713 266 K HN 0.295 nan 8.250 nan 0.000 0.442 267 F N 1.849 121.835 119.950 0.060 0.000 2.102 267 F HA -0.220 4.312 4.527 0.009 0.000 0.298 267 F C 2.275 178.101 175.800 0.043 0.000 1.105 267 F CA 1.761 59.799 58.000 0.064 0.000 1.239 267 F CB 0.117 39.185 39.000 0.113 0.000 0.991 267 F HN -0.042 nan 8.300 nan 0.000 0.474 268 E N -0.187 120.108 120.200 0.158 0.000 2.340 268 E HA 0.047 4.402 4.350 0.008 0.000 0.198 268 E C 0.166 176.762 176.600 -0.007 0.000 0.961 268 E CA 0.148 56.580 56.400 0.054 0.000 0.905 268 E CB 0.000 29.812 29.700 0.187 0.000 0.884 268 E HN 0.204 nan 8.360 nan 0.000 0.491 269 E N 0.320 120.532 120.200 0.020 0.000 2.277 269 E HA 0.142 4.497 4.350 0.008 0.000 0.274 269 E C 1.298 177.849 176.600 -0.082 0.000 1.022 269 E CA -0.237 56.166 56.400 0.004 0.000 0.853 269 E CB 1.236 30.976 29.700 0.067 0.000 1.086 269 E HN 0.150 nan 8.360 nan 0.000 0.397 270 I N 0.937 121.415 120.570 -0.153 0.000 2.163 270 I HA -0.266 3.910 4.170 0.008 0.000 0.243 270 I C 0.371 176.161 176.117 -0.545 0.000 1.085 270 I CA 1.462 62.523 61.300 -0.398 0.000 1.347 270 I CB -0.124 37.562 38.000 -0.523 0.000 1.044 270 I HN 0.374 nan 8.210 nan 0.000 0.408 271 Y N 1.769 122.090 120.300 0.034 0.000 2.863 271 Y HA 0.375 4.931 4.550 0.009 0.000 0.348 271 Y C -2.237 173.699 175.900 0.061 0.000 1.028 271 Y CA -3.425 54.700 58.100 0.042 0.000 1.213 271 Y CB -0.357 38.126 38.460 0.038 0.000 1.120 271 Y HN -0.008 nan 8.280 nan 0.000 0.598 272 P HA 0.152 nan 4.420 nan 0.000 0.268 272 P C -2.531 174.864 177.300 0.159 0.000 1.205 272 P CA -1.212 61.989 63.100 0.168 0.000 0.771 272 P CB 0.621 32.415 31.700 0.157 0.000 0.858 273 P HA 0.142 nan 4.420 nan 0.000 0.272 273 P C -0.101 177.236 177.300 0.062 0.000 1.230 273 P CA -0.104 62.947 63.100 -0.082 0.000 0.788 273 P CB 0.481 31.764 31.700 -0.695 0.000 0.949 274 E N -0.064 120.156 120.200 0.033 0.000 2.371 274 E HA 0.066 4.422 4.350 0.008 0.000 0.257 274 E C 1.086 177.820 176.600 0.224 0.000 1.134 274 E CA -0.770 55.704 56.400 0.124 0.000 0.919 274 E CB 0.273 30.023 29.700 0.083 0.000 1.025 274 E HN 0.042 nan 8.360 nan 0.000 0.438 275 V N 1.323 121.385 119.914 0.247 0.000 2.282 275 V HA -0.348 3.777 4.120 0.008 0.000 0.249 275 V C 2.211 178.445 176.094 0.233 0.000 1.057 275 V CA 2.494 64.956 62.300 0.270 0.000 1.032 275 V CB -1.076 30.835 31.823 0.145 0.000 0.645 275 V HN 0.875 nan 8.190 nan 0.000 0.447 276 A N -0.411 122.501 122.820 0.153 0.000 1.948 276 A HA -0.292 4.033 4.320 0.008 0.000 0.220 276 A C 2.190 179.866 177.584 0.155 0.000 1.177 276 A CA 2.177 54.295 52.037 0.136 0.000 0.636 276 A CB -0.530 18.527 19.000 0.095 0.000 0.815 276 A HN 0.672 nan 8.150 nan 0.000 0.449 277 E N -1.546 118.709 120.200 0.091 0.000 2.152 277 E HA -0.094 4.261 4.350 0.008 0.000 0.192 277 E C 1.527 178.092 176.600 -0.058 0.000 0.983 277 E CA 0.886 57.306 56.400 0.035 0.000 0.818 277 E CB -0.204 29.416 29.700 -0.134 0.000 0.758 277 E HN 0.712 nan 8.360 nan 0.000 0.467 278 F N 0.097 120.059 119.950 0.019 0.000 2.206 278 F HA -0.157 4.375 4.527 0.009 0.000 0.298 278 F C 2.197 178.079 175.800 0.137 0.000 1.090 278 F CA 0.625 58.644 58.000 0.030 0.000 1.323 278 F CB -0.361 38.638 39.000 -0.001 0.000 1.028 278 F HN -0.118 nan 8.300 nan 0.000 0.492 279 V N -0.714 119.384 119.914 0.307 0.000 2.358 279 V HA -0.329 3.796 4.120 0.008 0.000 0.246 279 V C 2.108 178.340 176.094 0.230 0.000 1.047 279 V CA 1.941 64.393 62.300 0.253 0.000 1.035 279 V CB -1.022 30.925 31.823 0.206 0.000 0.658 279 V HN 0.427 nan 8.190 nan 0.000 0.452 280 Y N 2.257 122.641 120.300 0.140 0.000 2.165 280 Y HA -0.269 4.286 4.550 0.008 0.000 0.286 280 Y C 2.170 178.173 175.900 0.173 0.000 1.155 280 Y CA 2.201 60.379 58.100 0.130 0.000 1.164 280 Y CB -0.387 38.138 38.460 0.108 0.000 0.978 280 Y HN 0.406 nan 8.280 nan 0.000 0.513 281 I N -1.009 119.553 120.570 -0.014 0.000 2.676 281 I HA -0.060 4.115 4.170 0.008 0.000 0.259 281 I C 2.109 178.362 176.117 0.226 0.000 1.194 281 I CA 1.678 62.986 61.300 0.012 0.000 1.473 281 I CB -1.549 36.575 38.000 0.205 0.000 1.096 281 I HN 0.285 nan 8.210 nan 0.000 0.443 282 T N -2.941 111.757 114.554 0.240 0.000 3.160 282 T HA -0.034 4.321 4.350 0.008 0.000 0.257 282 T C 0.968 175.661 174.700 -0.013 0.000 1.147 282 T CA 0.475 62.669 62.100 0.155 0.000 1.064 282 T CB -0.658 68.368 68.868 0.262 0.000 0.949 282 T HN 0.520 nan 8.240 nan 0.000 0.526 283 D N 1.673 122.041 120.400 -0.054 0.000 2.835 283 D HA -0.149 4.496 4.640 0.008 0.000 0.230 283 D C -0.504 175.770 176.300 -0.044 0.000 1.130 283 D CA 0.963 54.911 54.000 -0.088 0.000 0.738 283 D CB -1.746 38.995 40.800 -0.098 0.000 1.090 283 D HN 0.539 nan 8.370 nan 0.000 0.433 284 D N -1.756 118.645 120.400 0.003 0.000 2.882 284 D HA -0.202 4.443 4.640 0.008 0.000 0.229 284 D C 1.220 177.468 176.300 -0.087 0.000 1.167 284 D CA 1.477 55.479 54.000 0.003 0.000 0.759 284 D CB -1.407 39.407 40.800 0.023 0.000 1.088 284 D HN 0.457 nan 8.370 nan 0.000 0.425 285 T N -1.551 112.888 114.554 -0.192 0.000 2.746 285 T HA -0.155 4.200 4.350 0.008 0.000 0.267 285 T C 0.787 175.112 174.700 -0.625 0.000 1.039 285 T CA 1.301 63.120 62.100 -0.468 0.000 1.142 285 T CB -0.007 68.431 68.868 -0.715 0.000 0.866 285 T HN 0.316 nan 8.240 nan 0.000 0.444 286 Y N 0.705 121.009 120.300 0.006 0.000 2.562 286 Y HA 0.482 5.037 4.550 0.009 0.000 0.343 286 Y C 0.727 176.645 175.900 0.031 0.000 1.025 286 Y CA -1.795 56.314 58.100 0.014 0.000 1.082 286 Y CB 0.813 39.281 38.460 0.013 0.000 1.264 286 Y HN -0.097 nan 8.280 nan 0.000 0.478 287 T N -2.399 112.269 114.554 0.190 0.000 2.849 287 T HA 0.194 4.549 4.350 0.008 0.000 0.284 287 T C 1.125 175.898 174.700 0.122 0.000 1.004 287 T CA -0.783 61.391 62.100 0.123 0.000 1.021 287 T CB 1.314 70.232 68.868 0.084 0.000 1.013 287 T HN 0.821 nan 8.240 nan 0.000 0.527 288 K N 0.583 121.043 120.400 0.099 0.000 2.032 288 K HA -0.203 4.122 4.320 0.008 0.000 0.209 288 K C 2.173 178.809 176.600 0.060 0.000 1.048 288 K CA 1.539 57.878 56.287 0.088 0.000 0.927 288 K CB -0.206 32.342 32.500 0.079 0.000 0.712 288 K HN 0.523 nan 8.250 nan 0.000 0.441 289 K N 0.876 121.306 120.400 0.050 0.000 2.032 289 K HA -0.158 4.167 4.320 0.008 0.000 0.209 289 K C 2.198 178.810 176.600 0.020 0.000 1.048 289 K CA 1.855 58.160 56.287 0.030 0.000 0.927 289 K CB -0.049 32.467 32.500 0.027 0.000 0.712 289 K HN 0.275 nan 8.250 nan 0.000 0.441 290 Q N -0.533 119.289 119.800 0.036 0.000 2.124 290 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 290 Q C 1.993 177.973 176.000 -0.035 0.000 0.977 290 Q CA 1.554 57.365 55.803 0.014 0.000 0.850 290 Q CB -0.027 28.749 28.738 0.064 0.000 0.901 290 Q HN 0.113 nan 8.270 nan 0.000 0.429 291 V N 1.068 120.973 119.914 -0.014 0.000 2.343 291 V HA -0.258 3.867 4.120 0.008 0.000 0.247 291 V C 2.131 178.188 176.094 -0.061 0.000 1.051 291 V CA 1.550 63.818 62.300 -0.054 0.000 1.036 291 V CB -0.457 31.369 31.823 0.005 0.000 0.654 291 V HN 0.371 nan 8.190 nan 0.000 0.451 292 L N -0.797 120.412 121.223 -0.023 0.000 2.217 292 L HA -0.084 4.261 4.340 0.008 0.000 0.211 292 L C 2.721 179.585 176.870 -0.011 0.000 1.107 292 L CA 1.292 56.123 54.840 -0.015 0.000 0.783 292 L CB -0.504 41.559 42.059 0.007 0.000 0.919 292 L HN 0.251 nan 8.230 nan 0.000 0.442 293 R N -0.893 119.591 120.500 -0.025 0.000 2.119 293 R HA -0.091 4.255 4.340 0.008 0.000 0.222 293 R C 2.164 178.455 176.300 -0.015 0.000 1.088 293 R CA 0.898 56.980 56.100 -0.031 0.000 0.984 293 R CB -0.188 30.083 30.300 -0.048 0.000 0.884 293 R HN 0.173 nan 8.270 nan 0.000 0.447 294 M N 1.460 121.020 119.600 -0.066 0.000 2.132 294 M HA -0.148 4.337 4.480 0.008 0.000 0.263 294 M C 1.965 178.182 176.300 -0.138 0.000 1.065 294 M CA 1.648 56.875 55.300 -0.122 0.000 1.122 294 M CB -0.255 32.221 32.600 -0.207 0.000 1.365 294 M HN 0.058 nan 8.290 nan 0.000 0.411 295 E N -1.173 118.955 120.200 -0.119 0.000 2.049 295 E HA -0.325 4.030 4.350 0.008 0.000 0.198 295 E C 2.201 178.735 176.600 -0.111 0.000 1.007 295 E CA 1.710 58.029 56.400 -0.135 0.000 0.809 295 E CB -0.521 29.115 29.700 -0.106 0.000 0.749 295 E HN 0.693 nan 8.360 nan 0.000 0.450 296 H N 0.447 119.442 119.070 -0.126 0.000 2.352 296 H HA -0.160 4.401 4.556 0.009 0.000 0.299 296 H C 2.289 177.556 175.328 -0.100 0.000 1.097 296 H CA 1.703 57.690 56.048 -0.102 0.000 1.311 296 H CB -0.140 29.594 29.762 -0.046 0.000 1.377 296 H HN 0.297 nan 8.280 nan 0.000 0.504 297 L N 0.582 121.871 121.223 0.111 0.000 2.027 297 L HA -0.128 4.217 4.340 0.008 0.000 0.206 297 L C 2.750 179.660 176.870 0.066 0.000 1.074 297 L CA 1.253 56.159 54.840 0.110 0.000 0.745 297 L CB -0.924 41.218 42.059 0.139 0.000 0.898 297 L HN 0.073 nan 8.230 nan 0.000 0.433 298 V N -0.242 119.633 119.914 -0.065 0.000 2.287 298 V HA -0.342 3.783 4.120 0.008 0.000 0.248 298 V C 2.619 178.588 176.094 -0.209 0.000 1.053 298 V CA 2.123 64.351 62.300 -0.121 0.000 1.027 298 V CB -0.620 30.998 31.823 -0.343 0.000 0.646 298 V HN 0.443 nan 8.190 nan 0.000 0.447 299 L N -0.505 120.497 121.223 -0.369 0.000 2.042 299 L HA -0.250 4.095 4.340 0.008 0.000 0.210 299 L C 2.672 179.237 176.870 -0.509 0.000 1.076 299 L CA 1.924 56.372 54.840 -0.654 0.000 0.749 299 L CB -0.602 40.884 42.059 -0.956 0.000 0.893 299 L HN 0.322 nan 8.230 nan 0.000 0.432 300 K N -0.105 120.104 120.400 -0.320 0.000 2.002 300 K HA -0.170 4.155 4.320 0.008 0.000 0.209 300 K C 2.014 178.560 176.600 -0.090 0.000 1.048 300 K CA 1.647 57.838 56.287 -0.161 0.000 0.930 300 K CB -0.081 32.363 32.500 -0.093 0.000 0.714 300 K HN 0.096 nan 8.250 nan 0.000 0.438 301 V N 1.885 121.772 119.914 -0.045 0.000 2.343 301 V HA -0.230 3.895 4.120 0.008 0.000 0.247 301 V C 2.072 178.125 176.094 -0.068 0.000 1.051 301 V CA 1.524 63.796 62.300 -0.047 0.000 1.036 301 V CB -0.333 31.468 31.823 -0.037 0.000 0.654 301 V HN 0.320 nan 8.190 nan 0.000 0.451 302 L N 0.949 122.118 121.223 -0.090 0.000 2.599 302 L HA 0.063 4.408 4.340 0.008 0.000 0.230 302 L C 1.381 178.189 176.870 -0.104 0.000 1.141 302 L CA 0.778 55.544 54.840 -0.124 0.000 0.877 302 L CB -1.357 40.566 42.059 -0.227 0.000 1.009 302 L HN 0.676 nan 8.230 nan 0.000 0.447 303 T N -3.666 110.844 114.554 -0.074 0.000 3.760 303 T HA -0.349 4.006 4.350 0.008 0.000 0.366 303 T C 0.420 175.201 174.700 0.136 0.000 0.761 303 T CA 0.796 62.913 62.100 0.028 0.000 1.887 303 T CB -2.557 66.328 68.868 0.028 0.000 1.811 303 T HN 0.408 nan 8.240 nan 0.000 0.749 304 F N -1.280 118.596 119.950 -0.124 0.000 2.871 304 F HA -0.160 4.372 4.527 0.008 0.000 0.326 304 F C 0.585 176.305 175.800 -0.133 0.000 0.675 304 F CA 1.377 59.300 58.000 -0.128 0.000 1.188 304 F CB -1.417 37.532 39.000 -0.084 0.000 1.567 304 F HN 0.519 nan 8.300 nan 0.000 0.325 305 D N 1.917 122.305 120.400 -0.021 0.000 2.483 305 D HA 0.332 4.977 4.640 0.008 0.000 0.220 305 D C 1.211 177.412 176.300 -0.166 0.000 1.173 305 D CA 0.034 54.005 54.000 -0.048 0.000 0.964 305 D CB 0.334 41.117 40.800 -0.028 0.000 1.046 305 D HN 0.322 nan 8.370 nan 0.000 0.517 306 L N 0.342 121.426 121.223 -0.231 0.000 2.672 306 L HA 0.208 4.553 4.340 0.008 0.000 0.236 306 L C 1.317 177.844 176.870 -0.571 0.000 1.092 306 L CA 0.030 54.604 54.840 -0.443 0.000 0.887 306 L CB 0.368 42.102 42.059 -0.541 0.000 1.168 306 L HN 0.160 nan 8.230 nan 0.000 0.502 307 A N 1.519 124.079 122.820 -0.434 0.000 3.063 307 A HA 0.574 4.899 4.320 0.008 0.000 0.263 307 A C 0.583 178.125 177.584 -0.070 0.000 1.736 307 A CA -0.068 51.818 52.037 -0.251 0.000 1.408 307 A CB -0.717 18.384 19.000 0.168 0.000 1.108 307 A HN 0.209 nan 8.150 nan 0.000 0.621 308 A N 2.137 124.910 122.820 -0.077 0.000 2.306 308 A HA 0.736 5.061 4.320 0.008 0.000 0.314 308 A C -2.693 174.880 177.584 -0.018 0.000 1.164 308 A CA -1.806 50.219 52.037 -0.020 0.000 0.822 308 A CB 0.289 19.307 19.000 0.030 0.000 1.130 308 A HN 0.420 nan 8.150 nan 0.000 0.496 309 P HA 0.298 nan 4.420 nan 0.000 0.271 309 P C -0.085 177.256 177.300 0.069 0.000 1.216 309 P CA 0.278 63.376 63.100 -0.004 0.000 0.776 309 P CB 0.949 32.696 31.700 0.079 0.000 0.881 310 T N -2.039 112.543 114.554 0.047 0.000 2.887 310 T HA 0.285 4.640 4.350 0.008 0.000 0.292 310 T C 0.949 175.710 174.700 0.101 0.000 1.087 310 T CA -0.749 61.397 62.100 0.076 0.000 1.009 310 T CB 0.577 69.456 68.868 0.018 0.000 1.203 310 T HN -0.053 nan 8.240 nan 0.000 0.518 311 V N 1.387 121.359 119.914 0.098 0.000 2.332 311 V HA -0.188 3.937 4.120 0.008 0.000 0.248 311 V C 2.788 178.790 176.094 -0.152 0.000 1.055 311 V CA 2.483 64.808 62.300 0.042 0.000 1.038 311 V CB -1.349 30.527 31.823 0.089 0.000 0.651 311 V HN 0.974 nan 8.190 nan 0.000 0.450 312 N N 0.183 118.636 118.700 -0.413 0.000 2.037 312 N HA -0.258 4.487 4.740 0.008 0.000 0.196 312 N C 1.927 177.237 175.510 -0.333 0.000 1.034 312 N CA 2.070 54.864 53.050 -0.427 0.000 0.861 312 N CB -0.239 37.938 38.487 -0.516 0.000 1.039 312 N HN 0.588 nan 8.380 nan 0.000 0.427 313 Q N -1.570 118.047 119.800 -0.306 0.000 2.170 313 Q HA -0.121 4.224 4.340 0.008 0.000 0.203 313 Q C 1.625 177.290 176.000 -0.559 0.000 0.976 313 Q CA 1.236 56.804 55.803 -0.392 0.000 0.858 313 Q CB -0.138 28.357 28.738 -0.406 0.000 0.907 313 Q HN 0.445 nan 8.270 nan 0.000 0.433 314 F N 0.189 119.891 119.950 -0.414 0.000 2.187 314 F HA -0.089 4.443 4.527 0.008 0.000 0.295 314 F C 2.013 177.160 175.800 -1.088 0.000 1.091 314 F CA 0.674 58.251 58.000 -0.706 0.000 1.308 314 F CB -0.322 38.291 39.000 -0.644 0.000 1.030 314 F HN -0.013 nan 8.300 nan 0.000 0.487 315 L N -0.035 120.791 121.223 -0.661 0.000 1.997 315 L HA -0.309 4.036 4.340 0.008 0.000 0.216 315 L C 2.748 178.824 176.870 -1.322 0.000 1.074 315 L CA 2.251 56.543 54.840 -0.914 0.000 0.763 315 L CB -1.332 40.306 42.059 -0.700 0.000 0.890 315 L HN 0.330 nan 8.230 nan 0.000 0.434 316 T N -3.376 110.660 114.554 -0.864 0.000 2.833 316 T HA -0.233 4.122 4.350 0.008 0.000 0.269 316 T C 1.724 176.245 174.700 -0.298 0.000 1.054 316 T CA 1.210 62.994 62.100 -0.527 0.000 1.135 316 T CB -0.285 68.444 68.868 -0.232 0.000 0.869 316 T HN 0.405 nan 8.240 nan 0.000 0.466 317 Q N -0.176 119.434 119.800 -0.317 0.000 2.016 317 Q HA -0.085 4.260 4.340 0.008 0.000 0.200 317 Q C 2.276 178.303 176.000 0.044 0.000 0.978 317 Q CA 1.501 57.227 55.803 -0.128 0.000 0.833 317 Q CB -0.394 28.277 28.738 -0.112 0.000 0.895 317 Q HN 0.559 nan 8.270 nan 0.000 0.427 318 Y N 0.029 120.180 120.300 -0.248 0.000 2.139 318 Y HA -0.242 4.312 4.550 0.007 0.000 0.282 318 Y C 2.153 177.816 175.900 -0.395 0.000 1.179 318 Y CA 0.576 58.428 58.100 -0.413 0.000 1.161 318 Y CB -0.986 37.144 38.460 -0.550 0.000 0.970 318 Y HN 0.120 nan 8.280 nan 0.000 0.511 319 F N -0.515 119.279 119.950 -0.260 0.000 2.250 319 F HA -0.176 4.356 4.527 0.009 0.000 0.301 319 F C 2.180 178.011 175.800 0.052 0.000 1.077 319 F CA 0.443 58.368 58.000 -0.125 0.000 1.348 319 F CB -1.498 37.491 39.000 -0.017 0.000 1.040 319 F HN 0.061 nan 8.300 nan 0.000 0.509 320 L N -0.976 120.411 121.223 0.274 0.000 2.549 320 L HA -0.159 4.186 4.340 0.008 0.000 0.229 320 L C 1.685 178.628 176.870 0.123 0.000 1.158 320 L CA 0.783 55.739 54.840 0.193 0.000 0.842 320 L CB -0.622 41.530 42.059 0.154 0.000 0.952 320 L HN 0.270 nan 8.230 nan 0.000 0.452 321 H N -0.680 118.446 119.070 0.093 0.000 2.529 321 H HA 0.165 4.726 4.556 0.009 0.000 0.277 321 H C 0.192 175.620 175.328 0.167 0.000 1.004 321 H CA -0.242 55.857 56.048 0.085 0.000 1.167 321 H CB 0.406 30.176 29.762 0.013 0.000 1.445 321 H HN 0.458 nan 8.280 nan 0.000 0.554 322 Q N 2.408 122.402 119.800 0.323 0.000 2.297 322 Q HA 0.046 4.391 4.340 0.008 0.000 0.267 322 Q C 0.212 176.297 176.000 0.142 0.000 1.006 322 Q CA -0.028 55.948 55.803 0.288 0.000 0.896 322 Q CB 0.715 29.616 28.738 0.272 0.000 1.186 322 Q HN 0.407 nan 8.270 nan 0.000 0.392 323 Q N 2.823 122.686 119.800 0.106 0.000 2.571 323 Q HA 0.426 4.771 4.340 0.008 0.000 0.243 323 Q C -2.511 173.511 176.000 0.038 0.000 1.055 323 Q CA -1.772 54.064 55.803 0.055 0.000 0.815 323 Q CB 0.779 29.543 28.738 0.043 0.000 1.151 323 Q HN 0.390 nan 8.270 nan 0.000 0.519 324 P HA 0.471 nan 4.420 nan 0.000 0.289 324 P C -0.738 176.584 177.300 0.037 0.000 1.300 324 P CA -0.647 62.471 63.100 0.031 0.000 0.828 324 P CB 0.836 32.544 31.700 0.014 0.000 1.235 325 A N 1.346 124.187 122.820 0.034 0.000 2.520 325 A HA 0.222 4.547 4.320 0.008 0.000 0.245 325 A C 0.339 177.916 177.584 -0.012 0.000 1.072 325 A CA 0.138 52.190 52.037 0.025 0.000 0.761 325 A CB -0.906 18.108 19.000 0.023 0.000 1.004 325 A HN 0.605 nan 8.150 nan 0.000 0.499 326 N N 1.620 120.298 118.700 -0.037 0.000 2.519 326 N HA 0.174 4.919 4.740 0.008 0.000 0.286 326 N C 0.194 175.623 175.510 -0.135 0.000 1.079 326 N CA -0.193 52.810 53.050 -0.077 0.000 0.878 326 N CB 1.397 39.851 38.487 -0.055 0.000 1.375 326 N HN 0.661 nan 8.380 nan 0.000 0.514 327 C N 2.499 121.684 119.300 -0.191 0.000 2.626 327 C HA 0.322 4.787 4.460 0.008 0.000 0.266 327 C C 1.856 176.674 174.990 -0.285 0.000 1.317 327 C CA -0.408 58.471 59.018 -0.232 0.000 1.716 327 C CB -0.468 27.162 27.740 -0.184 0.000 1.819 327 C HN 0.600 nan 8.230 nan 0.000 0.578 328 K N 1.616 121.846 120.400 -0.285 0.000 2.062 328 K HA -0.034 4.291 4.320 0.008 0.000 0.205 328 K C 2.119 178.704 176.600 -0.024 0.000 1.051 328 K CA 1.217 57.434 56.287 -0.117 0.000 0.941 328 K CB -0.263 32.186 32.500 -0.085 0.000 0.719 328 K HN 0.459 nan 8.250 nan 0.000 0.440 329 V N 2.107 121.988 119.914 -0.055 0.000 2.282 329 V HA -0.274 3.851 4.120 0.008 0.000 0.249 329 V C 2.071 178.150 176.094 -0.023 0.000 1.057 329 V CA 1.876 64.162 62.300 -0.023 0.000 1.032 329 V CB -0.443 31.360 31.823 -0.033 0.000 0.645 329 V HN 0.369 nan 8.190 nan 0.000 0.447 330 E N -0.185 119.889 120.200 -0.209 0.000 2.047 330 E HA -0.152 4.203 4.350 0.008 0.000 0.191 330 E C 2.446 179.076 176.600 0.051 0.000 0.987 330 E CA 1.429 57.529 56.400 -0.499 0.000 0.799 330 E CB -0.248 28.993 29.700 -0.764 0.000 0.752 330 E HN 0.493 nan 8.360 nan 0.000 0.449 331 S N 1.101 116.903 115.700 0.170 0.000 2.370 331 S HA -0.169 4.306 4.470 0.008 0.000 0.226 331 S C 1.909 176.693 174.600 0.307 0.000 1.033 331 S CA 0.888 59.320 58.200 0.386 0.000 1.011 331 S CB -0.200 63.291 63.200 0.484 0.000 0.852 331 S HN 0.128 nan 8.310 nan 0.000 0.457 332 L N 1.646 122.986 121.223 0.194 0.000 2.072 332 L HA 0.127 4.472 4.340 0.008 0.000 0.205 332 L C 2.347 179.298 176.870 0.135 0.000 1.079 332 L CA 1.742 56.672 54.840 0.149 0.000 0.752 332 L CB -1.114 41.005 42.059 0.100 0.000 0.906 332 L HN 0.229 nan 8.230 nan 0.000 0.436 333 A N -0.775 122.175 122.820 0.216 0.000 1.908 333 A HA -0.232 4.093 4.320 0.008 0.000 0.218 333 A C 2.219 179.944 177.584 0.234 0.000 1.181 333 A CA 2.138 54.357 52.037 0.304 0.000 0.627 333 A CB -0.556 18.836 19.000 0.654 0.000 0.818 333 A HN 0.456 nan 8.150 nan 0.000 0.445 334 M N -1.715 118.065 119.600 0.301 0.000 2.117 334 M HA -0.075 4.410 4.480 0.008 0.000 0.262 334 M C 2.062 178.315 176.300 -0.079 0.000 1.065 334 M CA 1.190 56.621 55.300 0.219 0.000 1.114 334 M CB -1.442 31.400 32.600 0.402 0.000 1.361 334 M HN 0.552 nan 8.290 nan 0.000 0.408 335 F N 1.381 121.011 119.950 -0.532 0.000 2.046 335 F HA -0.219 4.314 4.527 0.009 0.000 0.297 335 F C 2.095 177.576 175.800 -0.532 0.000 1.123 335 F CA 1.677 59.084 58.000 -0.989 0.000 1.199 335 F CB -0.808 37.723 39.000 -0.782 0.000 0.972 335 F HN 0.041 nan 8.300 nan 0.000 0.474 336 L N -0.065 120.839 121.223 -0.532 0.000 2.042 336 L HA -0.149 4.196 4.340 0.008 0.000 0.210 336 L C 2.802 179.437 176.870 -0.391 0.000 1.076 336 L CA 1.383 55.888 54.840 -0.559 0.000 0.749 336 L CB -1.606 40.225 42.059 -0.381 0.000 0.893 336 L HN 0.364 nan 8.230 nan 0.000 0.432 337 G N -0.718 107.961 108.800 -0.202 0.000 2.422 337 G HA2 -0.272 3.693 3.960 0.008 0.000 0.218 337 G HA3 -0.272 3.693 3.960 0.008 0.000 0.218 337 G C 1.503 176.349 174.900 -0.090 0.000 1.146 337 G CA 0.679 45.727 45.100 -0.088 0.000 0.769 337 G HN 0.403 nan 8.290 nan 0.000 0.547 338 E N -0.298 119.816 120.200 -0.144 0.000 2.152 338 E HA 0.063 4.418 4.350 0.008 0.000 0.192 338 E C 2.479 178.893 176.600 -0.310 0.000 0.983 338 E CA 0.150 56.438 56.400 -0.187 0.000 0.818 338 E CB -0.119 29.529 29.700 -0.086 0.000 0.758 338 E HN 0.427 nan 8.360 nan 0.000 0.467 339 L N 0.608 121.559 121.223 -0.454 0.000 2.141 339 L HA -0.143 4.202 4.340 0.008 0.000 0.209 339 L C 2.570 179.179 176.870 -0.435 0.000 1.094 339 L CA 1.192 55.752 54.840 -0.468 0.000 0.763 339 L CB -0.423 41.272 42.059 -0.606 0.000 0.908 339 L HN 0.226 nan 8.230 nan 0.000 0.437 340 S N -0.053 115.315 115.700 -0.553 0.000 2.442 340 S HA -0.127 4.348 4.470 0.008 0.000 0.236 340 S C 1.847 176.274 174.600 -0.287 0.000 1.007 340 S CA 0.764 58.508 58.200 -0.760 0.000 0.965 340 S CB -0.529 62.180 63.200 -0.817 0.000 0.773 340 S HN 0.412 nan 8.310 nan 0.000 0.504 341 L N 0.491 121.580 121.223 -0.224 0.000 2.217 341 L HA 0.047 4.392 4.340 0.008 0.000 0.211 341 L C 2.409 179.248 176.870 -0.051 0.000 1.107 341 L CA 0.617 55.376 54.840 -0.136 0.000 0.783 341 L CB -0.490 41.431 42.059 -0.230 0.000 0.919 341 L HN 0.311 nan 8.230 nan 0.000 0.442 342 I N -0.517 120.013 120.570 -0.067 0.000 2.353 342 I HA -0.129 4.046 4.170 0.008 0.000 0.248 342 I C 0.248 176.412 176.117 0.079 0.000 1.119 342 I CA 1.227 62.521 61.300 -0.009 0.000 1.417 342 I CB -0.486 37.461 38.000 -0.087 0.000 1.078 342 I HN 0.206 nan 8.210 nan 0.000 0.421 343 D N 1.262 121.744 120.400 0.137 0.000 2.472 343 D HA 0.359 5.004 4.640 0.008 0.000 0.234 343 D C 1.118 177.536 176.300 0.197 0.000 1.088 343 D CA -0.018 54.105 54.000 0.204 0.000 0.882 343 D CB 1.890 42.868 40.800 0.297 0.000 1.037 343 D HN -0.006 nan 8.370 nan 0.000 0.520 344 A N 2.502 125.380 122.820 0.097 0.000 1.940 344 A HA -0.170 4.155 4.320 0.008 0.000 0.219 344 A C 0.991 178.559 177.584 -0.027 0.000 1.176 344 A CA 1.219 53.281 52.037 0.041 0.000 0.631 344 A CB -0.096 18.887 19.000 -0.030 0.000 0.814 344 A HN 0.457 nan 8.150 nan 0.000 0.446 345 D N -1.339 119.028 120.400 -0.055 0.000 2.329 345 D HA 0.394 5.039 4.640 0.008 0.000 0.232 345 D C -1.812 174.398 176.300 -0.150 0.000 1.088 345 D CA -2.054 51.873 54.000 -0.122 0.000 0.835 345 D CB 1.446 42.180 40.800 -0.111 0.000 1.078 345 D HN 0.063 nan 8.370 nan 0.000 0.495 346 P HA 0.024 nan 4.420 nan 0.000 0.257 346 P C 0.557 177.613 177.300 -0.407 0.000 1.241 346 P CA 0.117 62.973 63.100 -0.405 0.000 0.816 346 P CB 0.131 31.563 31.700 -0.448 0.000 1.150 347 Y N -0.098 120.214 120.300 0.021 0.000 2.352 347 Y HA -0.050 4.505 4.550 0.008 0.000 0.292 347 Y C 2.099 178.009 175.900 0.016 0.000 1.136 347 Y CA 0.543 58.703 58.100 0.100 0.000 1.227 347 Y CB -1.142 37.377 38.460 0.098 0.000 0.991 347 Y HN -0.148 nan 8.280 nan 0.000 0.545 348 L N 0.203 121.454 121.223 0.048 0.000 2.450 348 L HA -0.154 4.191 4.340 0.008 0.000 0.224 348 L C 1.935 178.748 176.870 -0.095 0.000 1.149 348 L CA 1.360 56.206 54.840 0.011 0.000 0.816 348 L CB -0.704 41.360 42.059 0.007 0.000 0.932 348 L HN 0.078 nan 8.230 nan 0.000 0.449 349 K N -1.712 118.518 120.400 -0.283 0.000 2.283 349 K HA -0.084 4.242 4.320 0.008 0.000 0.202 349 K C -0.327 175.992 176.600 -0.467 0.000 1.048 349 K CA 0.674 56.676 56.287 -0.475 0.000 0.948 349 K CB 0.067 32.086 32.500 -0.802 0.000 0.742 349 K HN 0.105 nan 8.250 nan 0.000 0.458 350 Y N 0.182 120.479 120.300 -0.005 0.000 2.409 350 Y HA 0.299 4.854 4.550 0.007 0.000 0.339 350 Y C 0.230 176.118 175.900 -0.019 0.000 1.033 350 Y CA -1.315 56.772 58.100 -0.023 0.000 1.094 350 Y CB 0.816 39.275 38.460 -0.002 0.000 1.210 350 Y HN -0.210 nan 8.280 nan 0.000 0.456 351 L N 4.715 126.009 121.223 0.118 0.000 2.439 351 L HA 0.118 4.463 4.340 0.008 0.000 0.269 351 L C -1.375 175.495 176.870 0.001 0.000 1.179 351 L CA -1.450 53.411 54.840 0.035 0.000 0.828 351 L CB 0.630 42.685 42.059 -0.007 0.000 1.106 351 L HN 0.479 nan 8.230 nan 0.000 0.467 352 P HA -0.195 nan 4.420 nan 0.000 0.217 352 P C 1.425 178.605 177.300 -0.201 0.000 1.148 352 P CA 1.400 64.492 63.100 -0.014 0.000 0.828 352 P CB 0.150 31.920 31.700 0.117 0.000 0.783 353 S N -1.925 113.446 115.700 -0.547 0.000 2.428 353 S HA -0.067 4.408 4.470 0.008 0.000 0.230 353 S C 1.920 176.467 174.600 -0.088 0.000 1.014 353 S CA 0.967 58.744 58.200 -0.705 0.000 0.957 353 S CB -1.480 61.210 63.200 -0.850 0.000 0.784 353 S HN -0.023 nan 8.310 nan 0.000 0.499 354 V N 2.157 121.951 119.914 -0.200 0.000 2.346 354 V HA 0.001 4.126 4.120 0.008 0.000 0.244 354 V C 2.395 178.341 176.094 -0.248 0.000 1.037 354 V CA 1.349 63.428 62.300 -0.367 0.000 1.029 354 V CB -0.695 30.890 31.823 -0.398 0.000 0.663 354 V HN 0.441 nan 8.190 nan 0.000 0.454 355 I N 0.832 121.317 120.570 -0.141 0.000 2.264 355 I HA -0.287 3.888 4.170 0.008 0.000 0.248 355 I C 2.645 178.739 176.117 -0.039 0.000 1.111 355 I CA 1.639 62.878 61.300 -0.101 0.000 1.382 355 I CB -0.557 37.429 38.000 -0.023 0.000 1.060 355 I HN 0.306 nan 8.210 nan 0.000 0.418 356 A N 0.859 123.698 122.820 0.032 0.000 1.930 356 A HA -0.086 4.239 4.320 0.008 0.000 0.217 356 A C 2.448 180.260 177.584 0.380 0.000 1.175 356 A CA 1.745 53.873 52.037 0.153 0.000 0.627 356 A CB -1.351 17.672 19.000 0.037 0.000 0.815 356 A HN 0.454 nan 8.150 nan 0.000 0.443 357 G N -0.316 108.674 108.800 0.316 0.000 2.459 357 G HA2 -0.036 3.929 3.960 0.008 0.000 0.217 357 G HA3 -0.036 3.929 3.960 0.008 0.000 0.217 357 G C 1.789 176.534 174.900 -0.258 0.000 1.183 357 G CA 1.630 46.655 45.100 -0.125 0.000 0.776 357 G HN 0.793 nan 8.290 nan 0.000 0.552 358 A N 1.177 123.857 122.820 -0.233 0.000 1.877 358 A HA 0.249 4.574 4.320 0.008 0.000 0.216 358 A C 2.857 180.442 177.584 0.002 0.000 1.186 358 A CA 2.438 54.373 52.037 -0.169 0.000 0.620 358 A CB -0.944 17.921 19.000 -0.225 0.000 0.822 358 A HN 0.872 nan 8.150 nan 0.000 0.443 359 A N -1.052 121.793 122.820 0.041 0.000 1.883 359 A HA -0.100 4.225 4.320 0.008 0.000 0.217 359 A C 2.063 179.799 177.584 0.254 0.000 1.186 359 A CA 1.843 53.935 52.037 0.090 0.000 0.624 359 A CB -0.807 18.236 19.000 0.072 0.000 0.822 359 A HN 0.623 nan 8.150 nan 0.000 0.444 360 F N 0.273 120.376 119.950 0.254 0.000 2.046 360 F HA -0.184 4.347 4.527 0.008 0.000 0.297 360 F C 2.242 178.248 175.800 0.344 0.000 1.123 360 F CA 2.181 60.423 58.000 0.403 0.000 1.199 360 F CB -1.052 38.334 39.000 0.642 0.000 0.972 360 F HN 0.538 nan 8.300 nan 0.000 0.474 361 H N -0.178 119.016 119.070 0.206 0.000 2.265 361 H HA -0.224 4.337 4.556 0.009 0.000 0.293 361 H C 2.146 177.487 175.328 0.022 0.000 1.089 361 H CA 2.578 58.663 56.048 0.061 0.000 1.244 361 H CB -0.837 28.919 29.762 -0.010 0.000 1.355 361 H HN 0.278 nan 8.280 nan 0.000 0.485 362 L N 0.475 121.632 121.223 -0.111 0.000 2.079 362 L HA -0.055 4.290 4.340 0.008 0.000 0.210 362 L C 2.450 179.301 176.870 -0.033 0.000 1.081 362 L CA 2.088 56.865 54.840 -0.105 0.000 0.752 362 L CB -1.507 40.559 42.059 0.013 0.000 0.896 362 L HN 0.475 nan 8.230 nan 0.000 0.433 363 A N -1.269 121.543 122.820 -0.013 0.000 1.969 363 A HA -0.112 4.213 4.320 0.008 0.000 0.218 363 A C 2.135 179.690 177.584 -0.049 0.000 1.169 363 A CA 1.405 53.448 52.037 0.010 0.000 0.635 363 A CB -0.671 18.382 19.000 0.089 0.000 0.810 363 A HN 0.397 nan 8.150 nan 0.000 0.445 364 L N -1.736 119.390 121.223 -0.162 0.000 1.994 364 L HA -0.108 4.237 4.340 0.008 0.000 0.208 364 L C 2.296 179.105 176.870 -0.102 0.000 1.071 364 L CA 1.944 56.666 54.840 -0.197 0.000 0.745 364 L CB -1.444 40.425 42.059 -0.315 0.000 0.892 364 L HN 0.559 nan 8.230 nan 0.000 0.431 365 Y N 0.209 120.341 120.300 -0.281 0.000 2.165 365 Y HA -0.279 4.276 4.550 0.009 0.000 0.286 365 Y C 2.538 178.375 175.900 -0.105 0.000 1.155 365 Y CA 2.249 60.211 58.100 -0.230 0.000 1.164 365 Y CB -0.491 37.733 38.460 -0.394 0.000 0.978 365 Y HN 0.216 nan 8.280 nan 0.000 0.513 366 T N -0.897 113.662 114.554 0.008 0.000 2.674 366 T HA -0.168 4.187 4.350 0.008 0.000 0.265 366 T C 2.018 176.694 174.700 -0.041 0.000 1.039 366 T CA 1.913 64.028 62.100 0.025 0.000 1.150 366 T CB -0.782 68.196 68.868 0.183 0.000 0.864 366 T HN 0.160 nan 8.240 nan 0.000 0.427 367 V N 1.535 121.429 119.914 -0.033 0.000 2.719 367 V HA -0.020 4.105 4.120 0.008 0.000 0.252 367 V C 2.485 178.536 176.094 -0.071 0.000 1.065 367 V CA 1.855 64.132 62.300 -0.038 0.000 1.086 367 V CB -0.474 31.334 31.823 -0.024 0.000 0.700 367 V HN 0.794 nan 8.190 nan 0.000 0.467 368 T N -5.351 109.141 114.554 -0.102 0.000 3.080 368 T HA 0.341 4.696 4.350 0.008 0.000 0.280 368 T C 1.498 176.118 174.700 -0.133 0.000 0.926 368 T CA 1.022 63.064 62.100 -0.096 0.000 0.883 368 T CB 0.949 69.777 68.868 -0.067 0.000 1.194 368 T HN 0.815 nan 8.240 nan 0.000 0.541 369 G N 1.629 110.287 108.800 -0.236 0.000 2.189 369 G HA2 -0.302 3.663 3.960 0.008 0.000 0.267 369 G HA3 -0.302 3.663 3.960 0.008 0.000 0.267 369 G C 0.018 174.867 174.900 -0.085 0.000 0.975 369 G CA 0.577 45.475 45.100 -0.337 0.000 0.644 369 G HN 0.747 nan 8.290 nan 0.000 0.537 370 Q N 0.159 119.948 119.800 -0.018 0.000 2.471 370 Q HA 0.634 4.979 4.340 0.008 0.000 0.223 370 Q C 0.315 176.414 176.000 0.164 0.000 1.045 370 Q CA 0.321 56.163 55.803 0.064 0.000 0.956 370 Q CB 0.938 29.686 28.738 0.017 0.000 1.249 370 Q HN 0.255 nan 8.270 nan 0.000 0.549 371 S N -0.507 115.317 115.700 0.207 0.000 2.689 371 S HA 0.261 4.736 4.470 0.008 0.000 0.306 371 S C -1.343 173.465 174.600 0.347 0.000 1.104 371 S CA -0.793 57.632 58.200 0.375 0.000 0.973 371 S CB 0.637 64.044 63.200 0.346 0.000 1.121 371 S HN 0.623 nan 8.310 nan 0.000 0.523 372 W N 4.984 126.448 121.300 0.274 0.000 2.595 372 W HA -0.032 4.631 4.660 0.007 0.000 0.362 372 W C -2.481 174.084 176.519 0.076 0.000 1.109 372 W CA -0.695 56.717 57.345 0.111 0.000 1.150 372 W CB 0.007 29.456 29.460 -0.019 0.000 1.185 372 W HN 0.343 nan 8.180 nan 0.000 0.587 373 P HA -0.083 nan 4.420 nan 0.000 0.272 373 P C 0.326 177.452 177.300 -0.290 0.000 1.223 373 P CA 0.364 63.359 63.100 -0.176 0.000 0.784 373 P CB 0.844 32.498 31.700 -0.077 0.000 0.923 374 E N 1.888 122.012 120.200 -0.127 0.000 2.153 374 E HA -0.177 4.178 4.350 0.008 0.000 0.194 374 E C 1.684 178.208 176.600 -0.126 0.000 0.988 374 E CA 1.896 58.234 56.400 -0.103 0.000 0.811 374 E CB -0.679 29.001 29.700 -0.034 0.000 0.746 374 E HN 0.427 nan 8.360 nan 0.000 0.466 375 S N -0.413 115.230 115.700 -0.094 0.000 2.447 375 S HA -0.092 4.383 4.470 0.008 0.000 0.233 375 S C 1.939 176.438 174.600 -0.168 0.000 1.006 375 S CA 0.918 59.102 58.200 -0.027 0.000 0.957 375 S CB -0.343 62.936 63.200 0.131 0.000 0.773 375 S HN 0.351 nan 8.310 nan 0.000 0.507 376 L N 0.232 121.178 121.223 -0.462 0.000 2.307 376 L HA 0.228 4.573 4.340 0.008 0.000 0.211 376 L C 2.340 178.903 176.870 -0.513 0.000 1.099 376 L CA 0.429 54.794 54.840 -0.792 0.000 0.816 376 L CB -0.384 40.781 42.059 -1.490 0.000 0.952 376 L HN 0.288 nan 8.230 nan 0.000 0.455 377 I N -0.280 120.070 120.570 -0.367 0.000 2.163 377 I HA -0.320 3.855 4.170 0.008 0.000 0.243 377 I C 2.724 178.815 176.117 -0.044 0.000 1.085 377 I CA 1.444 62.726 61.300 -0.030 0.000 1.347 377 I CB -0.318 37.698 38.000 0.027 0.000 1.044 377 I HN 0.192 nan 8.210 nan 0.000 0.408 378 R N 0.650 121.102 120.500 -0.080 0.000 2.073 378 R HA -0.186 4.159 4.340 0.008 0.000 0.234 378 R C 2.393 178.647 176.300 -0.077 0.000 1.134 378 R CA 1.385 57.453 56.100 -0.054 0.000 0.952 378 R CB -0.375 29.902 30.300 -0.037 0.000 0.850 378 R HN 0.317 nan 8.270 nan 0.000 0.433 379 K N 0.536 120.852 120.400 -0.139 0.000 2.032 379 K HA -0.154 4.171 4.320 0.008 0.000 0.209 379 K C 1.916 178.398 176.600 -0.197 0.000 1.048 379 K CA 2.101 58.271 56.287 -0.196 0.000 0.927 379 K CB -0.040 32.275 32.500 -0.308 0.000 0.712 379 K HN 0.304 nan 8.250 nan 0.000 0.441 380 T N -4.105 110.338 114.554 -0.186 0.000 3.037 380 T HA 0.188 4.543 4.350 0.008 0.000 0.252 380 T C 1.332 175.840 174.700 -0.319 0.000 1.073 380 T CA 0.660 62.641 62.100 -0.199 0.000 1.091 380 T CB 0.328 69.068 68.868 -0.212 0.000 0.935 380 T HN 0.412 nan 8.240 nan 0.000 0.488 381 G N 0.973 109.692 108.800 -0.134 0.000 2.166 381 G HA2 -0.244 3.721 3.960 0.008 0.000 0.260 381 G HA3 -0.244 3.721 3.960 0.008 0.000 0.260 381 G C -0.285 174.661 174.900 0.078 0.000 0.986 381 G CA 0.387 45.461 45.100 -0.044 0.000 0.683 381 G HN 0.617 nan 8.290 nan 0.000 0.527 382 Y N 1.287 121.694 120.300 0.179 0.000 2.308 382 Y HA 0.610 5.164 4.550 0.006 0.000 0.329 382 Y C 1.140 177.177 175.900 0.229 0.000 1.111 382 Y CA -0.916 57.268 58.100 0.140 0.000 1.179 382 Y CB 1.313 39.803 38.460 0.051 0.000 1.201 382 Y HN 0.320 nan 8.280 nan 0.000 0.483 383 T N -0.658 114.027 114.554 0.217 0.000 2.950 383 T HA 0.323 4.678 4.350 0.008 0.000 0.288 383 T C 0.841 175.488 174.700 -0.087 0.000 1.035 383 T CA -0.850 61.330 62.100 0.132 0.000 1.028 383 T CB 1.190 70.108 68.868 0.083 0.000 1.109 383 T HN 0.321 nan 8.240 nan 0.000 0.514 384 L N 0.718 121.874 121.223 -0.110 0.000 2.137 384 L HA -0.070 4.275 4.340 0.008 0.000 0.213 384 L C 2.600 179.348 176.870 -0.203 0.000 1.085 384 L CA 1.708 56.391 54.840 -0.261 0.000 0.760 384 L CB -1.349 40.566 42.059 -0.241 0.000 0.893 384 L HN 0.729 nan 8.230 nan 0.000 0.434 385 E N -0.816 119.315 120.200 -0.115 0.000 2.072 385 E HA -0.124 4.231 4.350 0.008 0.000 0.191 385 E C 2.375 178.913 176.600 -0.104 0.000 0.985 385 E CA 1.401 57.746 56.400 -0.092 0.000 0.801 385 E CB -0.382 29.290 29.700 -0.047 0.000 0.750 385 E HN 0.624 nan 8.360 nan 0.000 0.452 386 S N 0.523 116.165 115.700 -0.097 0.000 2.402 386 S HA -0.043 4.432 4.470 0.008 0.000 0.229 386 S C 2.076 176.535 174.600 -0.235 0.000 1.021 386 S CA 0.608 58.738 58.200 -0.116 0.000 0.974 386 S CB -0.411 62.766 63.200 -0.040 0.000 0.800 386 S HN 0.176 nan 8.310 nan 0.000 0.484 387 L N 0.770 121.801 121.223 -0.320 0.000 2.478 387 L HA 0.143 4.488 4.340 0.008 0.000 0.223 387 L C 2.734 179.408 176.870 -0.327 0.000 1.140 387 L CA 0.594 55.178 54.840 -0.426 0.000 0.842 387 L CB -0.380 41.328 42.059 -0.584 0.000 0.953 387 L HN 0.361 nan 8.230 nan 0.000 0.452 388 K N 1.035 121.293 120.400 -0.237 0.000 2.032 388 K HA -0.175 4.150 4.320 0.008 0.000 0.209 388 K C -0.485 176.033 176.600 -0.136 0.000 1.048 388 K CA 1.547 57.730 56.287 -0.174 0.000 0.927 388 K CB -0.689 31.736 32.500 -0.126 0.000 0.712 388 K HN 0.209 nan 8.250 nan 0.000 0.441 389 P HA -0.109 nan 4.420 nan 0.000 0.218 389 P C 1.554 178.790 177.300 -0.107 0.000 1.149 389 P CA 0.895 63.971 63.100 -0.041 0.000 0.817 389 P CB -0.072 31.662 31.700 0.056 0.000 0.785 390 C N -1.302 117.762 119.300 -0.393 0.000 2.475 390 C HA 0.061 4.526 4.460 0.008 0.000 0.279 390 C C 2.400 177.210 174.990 -0.300 0.000 1.322 390 C CA 0.132 58.696 59.018 -0.757 0.000 1.734 390 C CB -1.977 24.970 27.740 -1.322 0.000 2.005 390 C HN 0.058 nan 8.230 nan 0.000 0.495 391 L N 1.065 122.146 121.223 -0.235 0.000 2.083 391 L HA -0.056 4.289 4.340 0.008 0.000 0.209 391 L C 2.418 179.285 176.870 -0.006 0.000 1.083 391 L CA 2.043 56.817 54.840 -0.111 0.000 0.752 391 L CB -0.877 41.095 42.059 -0.146 0.000 0.899 391 L HN 0.267 nan 8.230 nan 0.000 0.433 392 M N -1.049 118.543 119.600 -0.014 0.000 2.086 392 M HA -0.187 4.298 4.480 0.008 0.000 0.261 392 M C 1.948 178.305 176.300 0.095 0.000 1.067 392 M CA 1.451 56.784 55.300 0.055 0.000 1.116 392 M CB -1.352 31.262 32.600 0.024 0.000 1.348 392 M HN 0.208 nan 8.290 nan 0.000 0.407 393 D N 0.314 120.753 120.400 0.065 0.000 2.123 393 D HA -0.134 4.511 4.640 0.008 0.000 0.196 393 D C 2.063 178.488 176.300 0.209 0.000 0.992 393 D CA 1.033 55.087 54.000 0.091 0.000 0.833 393 D CB -0.259 40.560 40.800 0.033 0.000 0.954 393 D HN 0.196 nan 8.370 nan 0.000 0.455 394 L N 0.116 121.475 121.223 0.227 0.000 2.217 394 L HA -0.100 4.245 4.340 0.008 0.000 0.211 394 L C 2.117 179.126 176.870 0.232 0.000 1.107 394 L CA 1.451 56.424 54.840 0.222 0.000 0.783 394 L CB -0.450 41.655 42.059 0.076 0.000 0.919 394 L HN 0.031 nan 8.230 nan 0.000 0.442 395 H N -0.972 118.170 119.070 0.120 0.000 2.321 395 H HA -0.130 4.431 4.556 0.008 0.000 0.300 395 H C 2.105 177.515 175.328 0.137 0.000 1.087 395 H CA 1.808 57.946 56.048 0.149 0.000 1.319 395 H CB 0.156 29.973 29.762 0.092 0.000 1.379 395 H HN 0.297 nan 8.280 nan 0.000 0.501 396 Q N -0.332 119.494 119.800 0.044 0.000 2.061 396 Q HA -0.105 4.240 4.340 0.008 0.000 0.204 396 Q C 2.381 178.409 176.000 0.047 0.000 0.984 396 Q CA 1.928 57.717 55.803 -0.023 0.000 0.846 396 Q CB -0.802 27.946 28.738 0.018 0.000 0.902 396 Q HN 0.511 nan 8.270 nan 0.000 0.421 397 T N 0.723 115.358 114.554 0.134 0.000 2.833 397 T HA -0.156 4.199 4.350 0.008 0.000 0.269 397 T C 1.503 176.288 174.700 0.140 0.000 1.054 397 T CA 1.234 63.421 62.100 0.146 0.000 1.135 397 T CB -0.306 68.677 68.868 0.193 0.000 0.869 397 T HN 0.264 nan 8.240 nan 0.000 0.466 398 Y N 1.514 121.808 120.300 -0.010 0.000 2.206 398 Y HA 0.148 4.703 4.550 0.008 0.000 0.292 398 Y C 1.959 177.872 175.900 0.021 0.000 1.123 398 Y CA 0.328 58.429 58.100 0.002 0.000 1.142 398 Y CB -0.840 37.657 38.460 0.062 0.000 1.006 398 Y HN 0.128 nan 8.280 nan 0.000 0.518 399 L N 0.065 121.246 121.223 -0.070 0.000 2.042 399 L HA -0.260 4.085 4.340 0.008 0.000 0.210 399 L C 2.055 178.893 176.870 -0.054 0.000 1.076 399 L CA 1.928 56.666 54.840 -0.170 0.000 0.749 399 L CB -0.383 41.524 42.059 -0.254 0.000 0.893 399 L HN 0.083 nan 8.230 nan 0.000 0.432 400 K N -0.592 119.814 120.400 0.011 0.000 2.444 400 K HA 0.134 4.459 4.320 0.008 0.000 0.193 400 K C 2.005 178.673 176.600 0.113 0.000 1.024 400 K CA 0.448 56.768 56.287 0.055 0.000 1.077 400 K CB 0.111 32.651 32.500 0.067 0.000 0.833 400 K HN 0.208 nan 8.250 nan 0.000 0.517 401 A N 2.637 125.533 122.820 0.127 0.000 1.903 401 A HA -0.155 4.170 4.320 0.008 0.000 0.219 401 A C -0.528 177.157 177.584 0.168 0.000 1.191 401 A CA 1.519 53.648 52.037 0.152 0.000 0.638 401 A CB -1.410 17.721 19.000 0.217 0.000 0.823 401 A HN 0.166 nan 8.150 nan 0.000 0.451 402 P HA -0.082 nan 4.420 nan 0.000 0.222 402 P C 0.944 178.307 177.300 0.106 0.000 1.147 402 P CA 1.177 64.347 63.100 0.117 0.000 0.790 402 P CB 0.020 31.770 31.700 0.082 0.000 0.780 403 Q N -2.641 117.221 119.800 0.104 0.000 2.319 403 Q HA 0.030 4.375 4.340 0.008 0.000 0.202 403 Q C 0.705 176.758 176.000 0.089 0.000 0.896 403 Q CA 0.109 55.959 55.803 0.078 0.000 0.942 403 Q CB -0.484 28.282 28.738 0.046 0.000 1.083 403 Q HN 0.392 nan 8.270 nan 0.000 0.510 404 H N -0.543 118.555 119.070 0.047 0.000 2.707 404 H HA 0.203 4.764 4.556 0.008 0.000 0.359 404 H C 0.775 176.131 175.328 0.047 0.000 1.113 404 H CA 0.533 56.608 56.048 0.046 0.000 1.422 404 H CB 1.379 31.172 29.762 0.053 0.000 1.443 404 H HN 0.198 nan 8.280 nan 0.000 0.591 405 A N 4.243 126.983 122.820 -0.133 0.000 1.972 405 A HA -0.145 4.180 4.320 0.008 0.000 0.219 405 A C 0.847 178.536 177.584 0.175 0.000 1.169 405 A CA 1.028 53.074 52.037 0.015 0.000 0.635 405 A CB 0.001 18.960 19.000 -0.068 0.000 0.810 405 A HN 0.664 nan 8.150 nan 0.000 0.446 406 Q N -0.494 119.558 119.800 0.421 0.000 2.314 406 Q HA 0.462 4.807 4.340 0.008 0.000 0.259 406 Q C 0.215 176.336 176.000 0.203 0.000 0.951 406 Q CA -0.105 55.868 55.803 0.284 0.000 0.909 406 Q CB 1.573 30.471 28.738 0.266 0.000 1.236 406 Q HN 0.337 nan 8.270 nan 0.000 0.444 407 Q N 0.451 120.340 119.800 0.148 0.000 2.211 407 Q HA 0.166 4.511 4.340 0.008 0.000 0.242 407 Q C 0.882 176.957 176.000 0.126 0.000 0.825 407 Q CA 0.148 56.031 55.803 0.133 0.000 0.951 407 Q CB 0.877 29.689 28.738 0.124 0.000 1.130 407 Q HN 0.583 nan 8.270 nan 0.000 0.496 408 S N 1.422 117.192 115.700 0.117 0.000 2.380 408 S HA -0.149 4.326 4.470 0.008 0.000 0.229 408 S C 1.970 176.654 174.600 0.141 0.000 1.043 408 S CA 1.231 59.499 58.200 0.113 0.000 1.038 408 S CB -0.181 63.080 63.200 0.101 0.000 0.872 408 S HN 0.327 nan 8.310 nan 0.000 0.456 409 I N 1.073 121.736 120.570 0.155 0.000 2.202 409 I HA -0.178 3.997 4.170 0.008 0.000 0.242 409 I C 2.728 179.091 176.117 0.410 0.000 1.091 409 I CA 1.127 62.584 61.300 0.261 0.000 1.368 409 I CB -0.360 37.720 38.000 0.134 0.000 1.058 409 I HN 0.163 nan 8.210 nan 0.000 0.410 410 R N 0.696 121.417 120.500 0.368 0.000 2.113 410 R HA -0.212 4.133 4.340 0.008 0.000 0.244 410 R C 2.240 178.641 176.300 0.167 0.000 1.142 410 R CA 1.603 57.885 56.100 0.303 0.000 0.953 410 R CB -0.404 30.046 30.300 0.250 0.000 0.860 410 R HN 0.400 nan 8.270 nan 0.000 0.438 411 E N 0.567 120.854 120.200 0.144 0.000 2.077 411 E HA -0.207 4.148 4.350 0.008 0.000 0.193 411 E C 1.816 178.465 176.600 0.082 0.000 0.989 411 E CA 1.042 57.500 56.400 0.096 0.000 0.800 411 E CB -0.188 29.562 29.700 0.084 0.000 0.746 411 E HN 0.343 nan 8.360 nan 0.000 0.452 412 K N 0.049 120.511 120.400 0.103 0.000 2.057 412 K HA -0.136 4.189 4.320 0.008 0.000 0.206 412 K C 1.487 178.039 176.600 -0.079 0.000 1.050 412 K CA 1.038 57.337 56.287 0.019 0.000 0.935 412 K CB -0.114 32.389 32.500 0.004 0.000 0.715 412 K HN 0.095 nan 8.250 nan 0.000 0.439 413 Y N 0.813 121.065 120.300 -0.079 0.000 2.471 413 Y HA 0.100 4.655 4.550 0.009 0.000 0.286 413 Y C 1.505 177.337 175.900 -0.114 0.000 1.188 413 Y CA 0.381 58.366 58.100 -0.192 0.000 1.286 413 Y CB 0.418 38.607 38.460 -0.452 0.000 1.072 413 Y HN 0.017 nan 8.280 nan 0.000 0.517 414 K N -0.147 120.275 120.400 0.037 0.000 2.305 414 K HA -0.011 4.314 4.320 0.008 0.000 0.199 414 K C 0.267 176.886 176.600 0.031 0.000 1.047 414 K CA 0.141 56.441 56.287 0.022 0.000 0.976 414 K CB 0.060 32.573 32.500 0.022 0.000 0.765 414 K HN 0.189 nan 8.250 nan 0.000 0.474 415 N N 0.395 119.122 118.700 0.045 0.000 2.371 415 N HA -0.060 4.685 4.740 0.008 0.000 0.243 415 N C 0.976 176.462 175.510 -0.040 0.000 1.287 415 N CA 0.216 53.270 53.050 0.006 0.000 0.911 415 N CB 1.052 39.541 38.487 0.002 0.000 1.142 415 N HN 0.021 nan 8.380 nan 0.000 0.451 416 S N 0.474 116.117 115.700 -0.095 0.000 2.423 416 S HA -0.197 4.278 4.470 0.008 0.000 0.231 416 S C 1.373 175.788 174.600 -0.308 0.000 1.014 416 S CA 1.106 59.217 58.200 -0.148 0.000 0.965 416 S CB -0.256 62.876 63.200 -0.113 0.000 0.785 416 S HN 0.729 nan 8.310 nan 0.000 0.495 417 K N -0.153 120.033 120.400 -0.357 0.000 2.515 417 K HA -0.011 4.314 4.320 0.008 0.000 0.196 417 K C 0.481 176.630 176.600 -0.752 0.000 1.038 417 K CA 0.978 56.931 56.287 -0.558 0.000 0.967 417 K CB -0.401 31.759 32.500 -0.568 0.000 0.780 417 K HN 0.469 nan 8.250 nan 0.000 0.483 418 Y N 0.114 120.240 120.300 -0.289 0.000 2.612 418 Y HA 0.221 4.777 4.550 0.008 0.000 0.250 418 Y C -0.540 175.365 175.900 0.008 0.000 1.175 418 Y CA -0.848 57.188 58.100 -0.105 0.000 1.205 418 Y CB -0.163 38.236 38.460 -0.102 0.000 1.201 418 Y HN 0.245 nan 8.280 nan 0.000 0.532 419 H N -1.543 117.581 119.070 0.090 0.000 2.921 419 H HA -0.176 4.385 4.556 0.008 0.000 0.281 419 H C 1.716 177.076 175.328 0.054 0.000 1.165 419 H CA 0.792 56.873 56.048 0.056 0.000 1.151 419 H CB -1.541 28.252 29.762 0.051 0.000 1.311 419 H HN 0.478 nan 8.280 nan 0.000 0.361 420 G N -0.315 108.549 108.800 0.105 0.000 2.283 420 G HA2 -0.325 3.640 3.960 0.008 0.000 0.280 420 G HA3 -0.325 3.640 3.960 0.008 0.000 0.280 420 G C 1.202 176.121 174.900 0.032 0.000 1.029 420 G CA 1.087 46.222 45.100 0.059 0.000 0.840 420 G HN 1.163 nan 8.290 nan 0.000 0.505 421 V N -1.664 118.275 119.914 0.042 0.000 2.759 421 V HA -0.063 4.062 4.120 0.008 0.000 0.256 421 V C 2.693 178.660 176.094 -0.212 0.000 1.080 421 V CA 2.481 64.767 62.300 -0.023 0.000 1.101 421 V CB -0.556 31.291 31.823 0.039 0.000 0.698 421 V HN 1.195 nan 8.190 nan 0.000 0.477 422 S N 0.627 116.068 115.700 -0.431 0.000 2.474 422 S HA 0.047 4.522 4.470 0.008 0.000 0.235 422 S C 1.743 176.271 174.600 -0.121 0.000 0.997 422 S CA 1.432 59.269 58.200 -0.605 0.000 0.949 422 S CB -0.700 62.088 63.200 -0.686 0.000 0.766 422 S HN 0.640 nan 8.310 nan 0.000 0.517 423 L N 0.490 121.682 121.223 -0.052 0.000 2.270 423 L HA 0.275 4.620 4.340 0.008 0.000 0.210 423 L C 0.896 177.789 176.870 0.038 0.000 1.104 423 L CA 0.048 54.895 54.840 0.011 0.000 0.804 423 L CB -0.579 41.487 42.059 0.012 0.000 0.937 423 L HN 0.243 nan 8.230 nan 0.000 0.450 424 L N 0.940 122.197 121.223 0.057 0.000 2.529 424 L HA -0.082 4.263 4.340 0.008 0.000 0.287 424 L C 0.128 177.047 176.870 0.082 0.000 1.241 424 L CA 0.295 55.185 54.840 0.083 0.000 0.857 424 L CB -0.108 42.027 42.059 0.128 0.000 1.113 424 L HN 0.237 nan 8.230 nan 0.000 0.504 425 N N 2.772 121.492 118.700 0.034 0.000 2.488 425 N HA 0.255 5.000 4.740 0.008 0.000 0.274 425 N C -2.405 173.055 175.510 -0.084 0.000 1.111 425 N CA -1.241 51.790 53.050 -0.032 0.000 0.974 425 N CB 0.599 39.072 38.487 -0.023 0.000 1.089 425 N HN 0.396 nan 8.380 nan 0.000 0.465 426 P HA 0.081 nan 4.420 nan 0.000 0.269 426 P C -2.467 174.807 177.300 -0.044 0.000 1.209 426 P CA -0.849 62.010 63.100 -0.401 0.000 0.776 426 P CB -0.056 31.176 31.700 -0.780 0.000 0.876 427 P HA -0.029 nan 4.420 nan 0.000 0.266 427 P C 0.404 177.831 177.300 0.211 0.000 1.195 427 P CA 0.355 63.541 63.100 0.144 0.000 0.768 427 P CB 0.904 32.740 31.700 0.227 0.000 0.838 428 E N 0.163 120.453 120.200 0.149 0.000 2.170 428 E HA -0.019 4.336 4.350 0.008 0.000 0.191 428 E C 0.925 177.663 176.600 0.230 0.000 0.981 428 E CA 1.209 57.696 56.400 0.145 0.000 0.830 428 E CB 0.013 29.757 29.700 0.073 0.000 0.775 428 E HN 0.487 nan 8.360 nan 0.000 0.470 429 T N -0.724 113.943 114.554 0.188 0.000 2.900 429 T HA 0.411 4.766 4.350 0.008 0.000 0.295 429 T C 0.611 175.335 174.700 0.041 0.000 1.044 429 T CA -0.658 61.531 62.100 0.148 0.000 0.995 429 T CB 1.182 70.110 68.868 0.100 0.000 1.072 429 T HN -0.094 nan 8.240 nan 0.000 0.473 430 L N 2.478 123.627 121.223 -0.123 0.000 2.446 430 L HA 0.251 4.596 4.340 0.008 0.000 0.219 430 L C 0.611 177.346 176.870 -0.224 0.000 1.116 430 L CA 0.241 54.912 54.840 -0.281 0.000 0.844 430 L CB -0.414 41.415 42.059 -0.383 0.000 0.970 430 L HN 0.824 nan 8.230 nan 0.000 0.457 431 N N 0.497 119.153 118.700 -0.074 0.000 2.746 431 N HA -0.153 4.592 4.740 0.008 0.000 0.250 431 N C -0.935 174.532 175.510 -0.071 0.000 1.055 431 N CA 0.594 53.622 53.050 -0.036 0.000 0.699 431 N CB -1.166 37.335 38.487 0.024 0.000 0.919 431 N HN 0.197 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.178 121.223 -0.075 0.000 2.949 432 L HA 0.000 4.345 4.340 0.008 0.000 0.249 432 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502