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 1h27_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.013 176.094 -0.134 0.000 1.182 175 V CA 0.000 62.321 62.300 0.035 0.000 1.235 175 V CB 0.000 31.895 31.823 0.120 0.000 1.184 176 P HA 0.061 nan 4.420 nan 0.000 0.290 176 P C 0.682 177.714 177.300 -0.446 0.000 1.584 176 P CA 0.787 63.232 63.100 -1.092 0.000 0.813 176 P CB 0.144 31.509 31.700 -0.558 0.000 1.775 177 D N -0.915 119.357 120.400 -0.212 0.000 2.165 177 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 177 D C 0.992 177.178 176.300 -0.191 0.000 0.983 177 D CA 1.295 55.151 54.000 -0.241 0.000 0.881 177 D CB -0.046 40.532 40.800 -0.370 0.000 1.028 177 D HN 0.210 nan 8.370 nan 0.000 0.457 178 Y N 0.663 121.071 120.300 0.181 0.000 2.529 178 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 178 Y C 1.899 177.937 175.900 0.230 0.000 1.177 178 Y CA 0.075 58.273 58.100 0.163 0.000 1.305 178 Y CB -0.359 38.165 38.460 0.106 0.000 1.047 178 Y HN 0.132 nan 8.280 nan 0.000 0.522 179 H N 0.326 119.490 119.070 0.156 0.000 2.289 179 H HA -0.178 4.378 4.556 -0.000 0.000 0.294 179 H C 1.894 177.335 175.328 0.187 0.000 1.095 179 H CA 2.011 58.152 56.048 0.155 0.000 1.256 179 H CB 0.017 29.853 29.762 0.124 0.000 1.359 179 H HN 0.278 nan 8.280 nan 0.000 0.487 180 E N 0.255 120.629 120.200 0.290 0.000 2.107 180 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 180 E C 1.869 178.621 176.600 0.254 0.000 0.982 180 E CA 1.040 57.587 56.400 0.244 0.000 0.809 180 E CB -0.268 29.526 29.700 0.156 0.000 0.756 180 E HN 0.585 nan 8.360 nan 0.000 0.459 181 D N 0.820 121.361 120.400 0.235 0.000 2.117 181 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 181 D C 2.022 178.460 176.300 0.229 0.000 0.987 181 D CA 0.859 54.993 54.000 0.223 0.000 0.829 181 D CB -0.088 40.865 40.800 0.255 0.000 0.961 181 D HN 0.132 nan 8.370 nan 0.000 0.460 182 I N -0.318 120.389 120.570 0.228 0.000 2.233 182 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 182 I C 2.230 178.455 176.117 0.180 0.000 1.093 182 I CA 0.995 62.410 61.300 0.191 0.000 1.380 182 I CB -0.258 37.810 38.000 0.114 0.000 1.067 182 I HN 0.097 nan 8.210 nan 0.000 0.413 183 H N 1.001 120.155 119.070 0.140 0.000 2.289 183 H HA -0.213 4.343 4.556 -0.000 0.000 0.294 183 H C 2.253 177.704 175.328 0.206 0.000 1.095 183 H CA 2.668 58.823 56.048 0.177 0.000 1.256 183 H CB -0.267 29.613 29.762 0.197 0.000 1.359 183 H HN 0.154 nan 8.280 nan 0.000 0.487 184 T N -0.188 114.514 114.554 0.246 0.000 2.684 184 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 184 T C 1.613 176.396 174.700 0.139 0.000 1.036 184 T CA 1.614 63.830 62.100 0.194 0.000 1.148 184 T CB -0.774 68.218 68.868 0.207 0.000 0.863 184 T HN 0.404 nan 8.240 nan 0.000 0.436 185 Y N 1.872 122.200 120.300 0.046 0.000 2.097 185 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 185 Y C 2.077 177.979 175.900 0.004 0.000 1.152 185 Y CA 0.984 59.098 58.100 0.024 0.000 1.136 185 Y CB -0.779 37.689 38.460 0.014 0.000 0.975 185 Y HN 0.139 nan 8.280 nan 0.000 0.498 186 L N -0.379 120.758 121.223 -0.143 0.000 2.012 186 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 186 L C 2.673 179.513 176.870 -0.050 0.000 1.073 186 L CA 1.497 56.192 54.840 -0.241 0.000 0.748 186 L CB -0.606 41.217 42.059 -0.393 0.000 0.891 186 L HN 0.088 nan 8.230 nan 0.000 0.431 187 R N 0.056 120.574 120.500 0.029 0.000 2.127 187 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 187 R C 2.057 178.364 176.300 0.011 0.000 1.134 187 R CA 1.348 57.489 56.100 0.068 0.000 0.975 187 R CB -0.503 29.795 30.300 -0.004 0.000 0.865 187 R HN 0.549 nan 8.270 nan 0.000 0.447 188 E N -0.213 119.956 120.200 -0.051 0.000 2.158 188 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 188 E C 1.664 178.198 176.600 -0.109 0.000 0.982 188 E CA 0.603 56.971 56.400 -0.054 0.000 0.823 188 E CB 0.216 29.903 29.700 -0.023 0.000 0.766 188 E HN 0.075 nan 8.360 nan 0.000 0.468 189 M N 1.135 120.591 119.600 -0.239 0.000 2.193 189 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 189 M C 2.184 178.434 176.300 -0.085 0.000 1.071 189 M CA 1.414 56.577 55.300 -0.227 0.000 1.140 189 M CB -1.015 31.333 32.600 -0.419 0.000 1.369 189 M HN 0.226 nan 8.290 nan 0.000 0.423 190 E N 0.410 120.595 120.200 -0.024 0.000 2.273 190 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 190 E C 1.640 178.262 176.600 0.037 0.000 1.002 190 E CA 1.396 57.827 56.400 0.051 0.000 0.828 190 E CB -0.488 29.308 29.700 0.159 0.000 0.747 190 E HN 0.290 nan 8.360 nan 0.000 0.491 191 V N 1.035 120.960 119.914 0.019 0.000 2.591 191 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 191 V C 2.023 178.124 176.094 0.011 0.000 1.053 191 V CA 2.016 64.328 62.300 0.019 0.000 1.068 191 V CB -0.286 31.547 31.823 0.018 0.000 0.689 191 V HN 0.243 nan 8.190 nan 0.000 0.462 192 K N -0.915 119.484 120.400 -0.002 0.000 2.314 192 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 192 K C 1.744 178.346 176.600 0.004 0.000 1.045 192 K CA 0.885 57.173 56.287 0.000 0.000 0.988 192 K CB -0.125 32.372 32.500 -0.005 0.000 0.783 192 K HN 0.376 nan 8.250 nan 0.000 0.484 193 C N 1.573 120.875 119.300 0.003 0.000 2.626 193 C HA 0.164 4.624 4.460 -0.000 0.000 0.266 193 C C 0.781 175.789 174.990 0.030 0.000 1.317 193 C CA -0.586 58.440 59.018 0.014 0.000 1.716 193 C CB -1.059 26.688 27.740 0.011 0.000 1.819 193 C HN 0.197 nan 8.230 nan 0.000 0.578 194 K N 2.280 122.699 120.400 0.031 0.000 2.322 194 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 194 K C -2.299 174.328 176.600 0.046 0.000 1.042 194 K CA -1.350 54.963 56.287 0.044 0.000 0.958 194 K CB 0.140 32.664 32.500 0.040 0.000 0.984 194 K HN 0.078 nan 8.250 nan 0.000 0.473 195 P HA 0.051 nan 4.420 nan 0.000 0.271 195 P C -1.057 176.305 177.300 0.103 0.000 1.244 195 P CA -0.237 62.916 63.100 0.088 0.000 0.793 195 P CB 0.384 32.177 31.700 0.156 0.000 0.984 196 K N 1.031 121.508 120.400 0.129 0.000 2.294 196 K HA 0.034 4.354 4.320 -0.000 0.000 0.288 196 K C 1.304 177.991 176.600 0.145 0.000 1.072 196 K CA -0.097 56.262 56.287 0.120 0.000 0.960 196 K CB -0.196 32.366 32.500 0.104 0.000 1.043 196 K HN 0.177 nan 8.250 nan 0.000 0.455 197 V N 3.261 123.208 119.914 0.056 0.000 2.285 197 V HA -0.317 3.803 4.120 -0.000 0.000 0.259 197 V C 1.138 177.200 176.094 -0.054 0.000 1.088 197 V CA 2.649 64.945 62.300 -0.007 0.000 1.098 197 V CB -0.264 31.537 31.823 -0.036 0.000 0.738 197 V HN 0.985 nan 8.190 nan 0.000 0.461 198 G N -2.147 106.632 108.800 -0.035 0.000 4.644 198 G HA2 0.299 4.259 3.960 -0.000 0.000 0.307 198 G HA3 0.299 4.259 3.960 -0.000 0.000 0.307 198 G C 0.324 175.196 174.900 -0.047 0.000 1.331 198 G CA 0.325 45.372 45.100 -0.087 0.000 1.059 198 G HN 0.807 nan 8.290 nan 0.000 0.590 199 Y N -1.221 119.070 120.300 -0.015 0.000 2.224 199 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 199 Y C 2.310 178.205 175.900 -0.008 0.000 1.146 199 Y CA 1.273 59.365 58.100 -0.012 0.000 1.182 199 Y CB -0.339 38.117 38.460 -0.007 0.000 0.983 199 Y HN 0.260 nan 8.280 nan 0.000 0.524 200 M N 1.545 120.978 119.600 -0.279 0.000 2.202 200 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 200 M C 2.146 178.424 176.300 -0.036 0.000 1.063 200 M CA 1.536 56.742 55.300 -0.157 0.000 1.097 200 M CB -0.676 31.717 32.600 -0.344 0.000 1.382 200 M HN 0.339 nan 8.290 nan 0.000 0.413 201 K N -0.312 120.058 120.400 -0.050 0.000 2.283 201 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 201 K C 1.298 177.902 176.600 0.007 0.000 1.048 201 K CA 1.043 57.316 56.287 -0.024 0.000 0.948 201 K CB -0.003 32.477 32.500 -0.033 0.000 0.742 201 K HN 0.221 nan 8.250 nan 0.000 0.458 202 K N 0.749 121.169 120.400 0.033 0.000 2.361 202 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 202 K C 0.412 177.042 176.600 0.051 0.000 1.039 202 K CA 0.305 56.616 56.287 0.041 0.000 1.001 202 K CB 0.276 32.807 32.500 0.052 0.000 0.795 202 K HN 0.179 nan 8.250 nan 0.000 0.495 203 Q N 1.852 121.699 119.800 0.078 0.000 2.344 203 Q HA 0.090 4.430 4.340 -0.000 0.000 0.253 203 Q C -1.753 174.275 176.000 0.047 0.000 1.050 203 Q CA -1.455 54.393 55.803 0.075 0.000 0.912 203 Q CB 0.985 29.798 28.738 0.125 0.000 1.258 203 Q HN 0.045 nan 8.270 nan 0.000 0.443 204 P HA -0.050 nan 4.420 nan 0.000 0.242 204 P C 0.222 177.536 177.300 0.024 0.000 1.197 204 P CA 0.853 63.967 63.100 0.022 0.000 0.765 204 P CB 0.626 32.336 31.700 0.016 0.000 0.936 205 D N -0.317 120.103 120.400 0.034 0.000 2.538 205 D HA 0.140 4.780 4.640 -0.000 0.000 0.241 205 D C 0.425 176.749 176.300 0.040 0.000 1.297 205 D CA -0.008 54.011 54.000 0.032 0.000 0.804 205 D CB 1.147 41.966 40.800 0.032 0.000 1.122 205 D HN 0.208 nan 8.370 nan 0.000 0.519 206 I N -1.601 118.999 120.570 0.050 0.000 3.095 206 I HA 0.593 4.763 4.170 -0.000 0.000 0.310 206 I C -0.583 175.564 176.117 0.051 0.000 1.196 206 I CA -0.696 60.638 61.300 0.057 0.000 0.985 206 I CB 2.195 40.244 38.000 0.082 0.000 1.250 206 I HN -0.231 nan 8.210 nan 0.000 0.446 207 T N -1.886 112.695 114.554 0.045 0.000 2.716 207 T HA 0.405 4.755 4.350 -0.000 0.000 0.286 207 T C 0.328 175.043 174.700 0.025 0.000 1.052 207 T CA -0.798 61.316 62.100 0.023 0.000 1.024 207 T CB 1.340 70.216 68.868 0.013 0.000 1.349 207 T HN 0.631 nan 8.240 nan 0.000 0.525 208 N N 0.610 119.308 118.700 -0.002 0.000 2.244 208 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 208 N C 2.000 177.533 175.510 0.038 0.000 1.016 208 N CA 1.435 54.487 53.050 0.002 0.000 0.866 208 N CB -0.518 37.956 38.487 -0.023 0.000 0.980 208 N HN 0.635 nan 8.380 nan 0.000 0.430 209 S N 0.875 116.596 115.700 0.035 0.000 2.368 209 S HA -0.020 4.450 4.470 -0.000 0.000 0.224 209 S C 1.998 176.634 174.600 0.060 0.000 1.029 209 S CA 0.712 58.941 58.200 0.049 0.000 0.988 209 S CB -0.043 63.175 63.200 0.031 0.000 0.838 209 S HN 0.167 nan 8.310 nan 0.000 0.462 210 M N 0.764 120.395 119.600 0.052 0.000 2.159 210 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 210 M C 2.511 178.857 176.300 0.078 0.000 1.063 210 M CA 1.640 56.974 55.300 0.058 0.000 1.110 210 M CB -0.372 32.260 32.600 0.053 0.000 1.374 210 M HN 0.345 nan 8.290 nan 0.000 0.411 211 R N 0.525 121.077 120.500 0.087 0.000 2.096 211 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 211 R C 2.099 178.457 176.300 0.097 0.000 1.127 211 R CA 1.586 57.750 56.100 0.106 0.000 0.968 211 R CB -0.223 30.147 30.300 0.116 0.000 0.861 211 R HN 0.369 nan 8.270 nan 0.000 0.440 212 A N 1.137 124.011 122.820 0.090 0.000 1.877 212 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 212 A C 2.143 179.783 177.584 0.095 0.000 1.186 212 A CA 1.396 53.486 52.037 0.090 0.000 0.620 212 A CB -0.475 18.602 19.000 0.130 0.000 0.822 212 A HN 0.352 nan 8.150 nan 0.000 0.443 213 I N -0.818 119.813 120.570 0.102 0.000 2.208 213 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 213 I C 2.436 178.649 176.117 0.160 0.000 1.097 213 I CA 1.285 62.651 61.300 0.110 0.000 1.363 213 I CB -0.271 37.774 38.000 0.075 0.000 1.051 213 I HN 0.405 nan 8.210 nan 0.000 0.413 214 L N 0.359 121.676 121.223 0.156 0.000 2.017 214 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 214 L C 2.382 179.406 176.870 0.256 0.000 1.073 214 L CA 1.774 56.758 54.840 0.240 0.000 0.745 214 L CB -0.423 41.748 42.059 0.187 0.000 0.894 214 L HN -0.022 nan 8.230 nan 0.000 0.432 215 V N -0.224 119.775 119.914 0.142 0.000 2.427 215 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 215 V C 2.274 178.406 176.094 0.064 0.000 1.051 215 V CA 1.945 64.289 62.300 0.073 0.000 1.048 215 V CB -0.828 31.002 31.823 0.011 0.000 0.666 215 V HN 0.571 nan 8.190 nan 0.000 0.456 216 D N -1.240 119.212 120.400 0.088 0.000 2.144 216 D HA -0.256 4.384 4.640 -0.000 0.000 0.199 216 D C 1.882 178.268 176.300 0.143 0.000 0.984 216 D CA 1.354 55.401 54.000 0.078 0.000 0.834 216 D CB -0.184 40.663 40.800 0.078 0.000 0.955 216 D HN 0.528 nan 8.370 nan 0.000 0.465 217 W N 1.018 122.337 121.300 0.031 0.000 2.355 217 W HA -0.103 4.557 4.660 -0.000 0.000 0.309 217 W C 1.700 178.255 176.519 0.060 0.000 1.206 217 W CA 1.234 58.608 57.345 0.047 0.000 1.284 217 W CB -0.557 28.933 29.460 0.051 0.000 1.145 217 W HN 0.033 nan 8.180 nan 0.000 0.502 218 L N -0.090 121.063 121.223 -0.117 0.000 2.079 218 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 218 L C 2.283 179.041 176.870 -0.186 0.000 1.081 218 L CA 1.361 56.030 54.840 -0.284 0.000 0.752 218 L CB -1.298 40.700 42.059 -0.103 0.000 0.896 218 L HN -0.148 nan 8.230 nan 0.000 0.433 219 V N -0.275 119.590 119.914 -0.082 0.000 2.392 219 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 219 V C 2.383 178.460 176.094 -0.029 0.000 1.059 219 V CA 1.818 64.100 62.300 -0.030 0.000 1.051 219 V CB -0.530 31.296 31.823 0.004 0.000 0.658 219 V HN 0.473 nan 8.190 nan 0.000 0.455 220 E N -0.026 120.138 120.200 -0.059 0.000 2.028 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 220 E C 2.310 178.861 176.600 -0.082 0.000 0.988 220 E CA 1.535 57.911 56.400 -0.040 0.000 0.799 220 E CB -0.251 29.450 29.700 0.001 0.000 0.755 220 E HN 0.454 nan 8.360 nan 0.000 0.447 221 V N 0.995 120.770 119.914 -0.231 0.000 2.380 221 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 221 V C 2.338 178.437 176.094 0.009 0.000 1.063 221 V CA 2.034 64.238 62.300 -0.159 0.000 1.055 221 V CB -1.011 30.541 31.823 -0.452 0.000 0.657 221 V HN 0.421 nan 8.190 nan 0.000 0.455 222 G N -0.662 108.121 108.800 -0.029 0.000 2.408 222 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 222 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 222 G C 1.486 176.428 174.900 0.070 0.000 1.150 222 G CA 0.569 45.694 45.100 0.041 0.000 0.776 222 G HN 0.487 nan 8.290 nan 0.000 0.542 223 E N 0.467 120.694 120.200 0.046 0.000 2.076 223 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 223 E C 2.336 178.934 176.600 -0.004 0.000 0.979 223 E CA 0.932 57.358 56.400 0.044 0.000 0.807 223 E CB -0.345 29.384 29.700 0.049 0.000 0.761 223 E HN 0.430 nan 8.360 nan 0.000 0.454 224 E N 0.146 120.321 120.200 -0.042 0.000 2.085 224 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 224 E C 1.112 177.523 176.600 -0.316 0.000 0.994 224 E CA 1.275 57.560 56.400 -0.191 0.000 0.801 224 E CB -0.270 29.286 29.700 -0.241 0.000 0.743 224 E HN 0.349 nan 8.360 nan 0.000 0.453 225 Y N 0.040 120.307 120.300 -0.054 0.000 2.458 225 Y HA 0.309 4.859 4.550 -0.000 0.000 0.256 225 Y C -0.049 175.840 175.900 -0.018 0.000 1.159 225 Y CA 0.109 58.175 58.100 -0.056 0.000 1.261 225 Y CB 0.374 38.766 38.460 -0.113 0.000 1.119 225 Y HN -0.119 nan 8.280 nan 0.000 0.524 226 K N 0.584 121.037 120.400 0.089 0.000 3.162 226 K HA -0.189 4.131 4.320 -0.000 0.000 0.268 226 K C -0.862 175.801 176.600 0.105 0.000 1.062 226 K CA 0.193 56.525 56.287 0.075 0.000 0.769 226 K CB -2.222 30.304 32.500 0.043 0.000 1.274 226 K HN 0.306 nan 8.250 nan 0.000 0.478 227 L N 1.101 122.395 121.223 0.119 0.000 2.399 227 L HA 0.211 4.551 4.340 -0.000 0.000 0.266 227 L C 1.288 178.226 176.870 0.114 0.000 1.114 227 L CA -0.985 53.927 54.840 0.120 0.000 0.804 227 L CB 0.607 42.738 42.059 0.120 0.000 1.146 227 L HN 0.124 nan 8.230 nan 0.000 0.451 228 Q N 1.345 121.210 119.800 0.107 0.000 2.428 228 Q HA -0.016 4.324 4.340 -0.000 0.000 0.276 228 Q C 0.696 176.770 176.000 0.124 0.000 1.059 228 Q CA 0.126 55.993 55.803 0.107 0.000 0.923 228 Q CB 0.408 29.198 28.738 0.087 0.000 1.283 228 Q HN 0.492 nan 8.270 nan 0.000 0.447 229 N N 1.566 120.352 118.700 0.142 0.000 2.166 229 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 229 N C 1.450 177.077 175.510 0.196 0.000 1.019 229 N CA 1.133 54.293 53.050 0.183 0.000 0.856 229 N CB 0.075 38.678 38.487 0.192 0.000 0.993 229 N HN 0.553 nan 8.380 nan 0.000 0.426 230 E N 0.762 121.016 120.200 0.090 0.000 2.118 230 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 230 E C 1.514 178.170 176.600 0.093 0.000 0.992 230 E CA 1.516 57.945 56.400 0.050 0.000 0.804 230 E CB -0.307 29.405 29.700 0.020 0.000 0.741 230 E HN 0.251 nan 8.360 nan 0.000 0.458 231 T N 1.391 116.002 114.554 0.094 0.000 2.652 231 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 231 T C 1.805 176.512 174.700 0.013 0.000 1.039 231 T CA 1.250 63.389 62.100 0.066 0.000 1.153 231 T CB -0.473 68.450 68.868 0.093 0.000 0.863 231 T HN 0.193 nan 8.240 nan 0.000 0.428 232 L N 0.122 121.374 121.223 0.049 0.000 2.013 232 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 232 L C 2.571 179.397 176.870 -0.073 0.000 1.073 232 L CA 2.045 56.878 54.840 -0.011 0.000 0.753 232 L CB -0.420 41.651 42.059 0.019 0.000 0.890 232 L HN 0.377 nan 8.230 nan 0.000 0.432 233 H N -0.495 118.526 119.070 -0.082 0.000 2.321 233 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 233 H C 2.196 177.408 175.328 -0.193 0.000 1.087 233 H CA 1.823 57.808 56.048 -0.105 0.000 1.319 233 H CB -0.281 29.438 29.762 -0.072 0.000 1.379 233 H HN 0.260 nan 8.280 nan 0.000 0.501 234 L N -0.346 120.796 121.223 -0.135 0.000 2.017 234 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 234 L C 2.722 179.087 176.870 -0.843 0.000 1.073 234 L CA 1.092 55.645 54.840 -0.479 0.000 0.745 234 L CB -0.593 41.185 42.059 -0.468 0.000 0.894 234 L HN 0.328 nan 8.230 nan 0.000 0.432 235 A N -0.317 122.178 122.820 -0.541 0.000 1.940 235 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 235 A C 2.332 179.750 177.584 -0.277 0.000 1.176 235 A CA 1.887 53.662 52.037 -0.436 0.000 0.631 235 A CB -0.838 18.055 19.000 -0.180 0.000 0.814 235 A HN 0.213 nan 8.150 nan 0.000 0.446 236 V N 1.316 121.104 119.914 -0.211 0.000 2.343 236 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 236 V C 2.530 178.576 176.094 -0.079 0.000 1.051 236 V CA 2.057 64.290 62.300 -0.112 0.000 1.036 236 V CB -1.039 30.712 31.823 -0.120 0.000 0.654 236 V HN 0.793 nan 8.190 nan 0.000 0.451 237 N N -0.128 118.492 118.700 -0.133 0.000 2.149 237 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 237 N C 1.956 177.502 175.510 0.060 0.000 1.019 237 N CA 1.856 54.883 53.050 -0.040 0.000 0.857 237 N CB -0.184 38.272 38.487 -0.053 0.000 0.997 237 N HN 0.496 nan 8.380 nan 0.000 0.426 238 Y N 1.453 121.730 120.300 -0.038 0.000 2.145 238 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 238 Y C 2.564 178.454 175.900 -0.016 0.000 1.145 238 Y CA 0.358 58.430 58.100 -0.046 0.000 1.148 238 Y CB -0.943 37.467 38.460 -0.084 0.000 0.981 238 Y HN 0.028 nan 8.280 nan 0.000 0.507 239 I N 0.024 120.657 120.570 0.106 0.000 2.127 239 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 239 I C 2.091 178.234 176.117 0.045 0.000 1.075 239 I CA 1.737 63.079 61.300 0.070 0.000 1.334 239 I CB -0.427 37.601 38.000 0.048 0.000 1.040 239 I HN 0.110 nan 8.210 nan 0.000 0.405 240 D N 0.689 121.109 120.400 0.034 0.000 2.123 240 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 240 D C 2.368 178.549 176.300 -0.200 0.000 0.992 240 D CA 1.248 55.222 54.000 -0.044 0.000 0.833 240 D CB -0.211 40.678 40.800 0.149 0.000 0.954 240 D HN 0.302 nan 8.370 nan 0.000 0.455 241 R N -0.409 120.069 120.500 -0.037 0.000 2.081 241 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 241 R C 2.289 178.541 176.300 -0.081 0.000 1.131 241 R CA 0.790 56.862 56.100 -0.046 0.000 0.960 241 R CB -0.480 29.836 30.300 0.026 0.000 0.856 241 R HN 0.173 nan 8.270 nan 0.000 0.436 242 F N 1.327 121.188 119.950 -0.149 0.000 2.075 242 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 242 F C 1.762 177.439 175.800 -0.204 0.000 1.113 242 F CA 1.489 59.403 58.000 -0.143 0.000 1.218 242 F CB -0.103 38.836 39.000 -0.102 0.000 0.984 242 F HN -0.107 nan 8.300 nan 0.000 0.472 243 L N -0.510 120.641 121.223 -0.121 0.000 2.362 243 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 243 L C 2.241 178.773 176.870 -0.562 0.000 1.134 243 L CA 0.832 55.471 54.840 -0.334 0.000 0.807 243 L CB -0.742 41.098 42.059 -0.365 0.000 0.927 243 L HN 0.093 nan 8.230 nan 0.000 0.447 244 S N -0.763 114.586 115.700 -0.585 0.000 2.428 244 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 244 S C 2.053 176.536 174.600 -0.194 0.000 1.014 244 S CA 1.354 59.367 58.200 -0.312 0.000 0.957 244 S CB 0.060 63.154 63.200 -0.176 0.000 0.784 244 S HN 0.466 nan 8.310 nan 0.000 0.499 245 S N 0.330 115.870 115.700 -0.266 0.000 2.499 245 S HA 0.342 4.812 4.470 -0.000 0.000 0.225 245 S C 0.483 174.901 174.600 -0.304 0.000 1.050 245 S CA 0.236 58.282 58.200 -0.256 0.000 0.928 245 S CB 0.185 63.220 63.200 -0.275 0.000 0.803 245 S HN 0.276 nan 8.310 nan 0.000 0.506 246 M N 2.042 121.383 119.600 -0.431 0.000 2.464 246 M HA 0.441 4.921 4.480 -0.000 0.000 0.308 246 M C -0.655 175.523 176.300 -0.203 0.000 1.127 246 M CA -0.479 54.593 55.300 -0.380 0.000 0.913 246 M CB 1.696 33.900 32.600 -0.660 0.000 1.689 246 M HN 0.140 nan 8.290 nan 0.000 0.445 247 S N 1.544 117.183 115.700 -0.103 0.000 2.475 247 S HA 0.708 5.178 4.470 -0.000 0.000 0.281 247 S C -0.464 174.147 174.600 0.018 0.000 1.198 247 S CA -0.666 57.519 58.200 -0.025 0.000 1.063 247 S CB 0.911 64.103 63.200 -0.013 0.000 0.972 247 S HN 0.489 nan 8.310 nan 0.000 0.486 248 V N 4.769 124.719 119.914 0.061 0.000 2.487 248 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 248 V C 0.152 176.287 176.094 0.069 0.000 1.028 248 V CA -0.941 61.412 62.300 0.089 0.000 0.860 248 V CB 1.448 33.357 31.823 0.142 0.000 0.991 248 V HN 0.908 nan 8.190 nan 0.000 0.427 249 L N 4.682 125.939 121.223 0.056 0.000 2.467 249 L HA 0.265 4.605 4.340 -0.000 0.000 0.270 249 L C 2.006 178.909 176.870 0.055 0.000 1.205 249 L CA -0.161 54.708 54.840 0.049 0.000 0.828 249 L CB 0.301 42.385 42.059 0.041 0.000 1.101 249 L HN 0.832 nan 8.230 nan 0.000 0.479 250 R N 1.480 122.008 120.500 0.047 0.000 2.152 250 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 250 R C 1.583 177.913 176.300 0.050 0.000 1.117 250 R CA 1.340 57.468 56.100 0.046 0.000 0.981 250 R CB -0.612 29.707 30.300 0.033 0.000 0.870 250 R HN 0.823 nan 8.270 nan 0.000 0.451 251 G N 0.738 109.571 108.800 0.055 0.000 2.598 251 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 251 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 251 G C 1.173 176.171 174.900 0.163 0.000 1.131 251 G CA 0.069 45.215 45.100 0.076 0.000 0.785 251 G HN 0.122 nan 8.290 nan 0.000 0.539 252 K N -0.325 120.143 120.400 0.113 0.000 2.355 252 K HA 0.266 4.585 4.320 -0.000 0.000 0.198 252 K C 1.906 178.518 176.600 0.021 0.000 1.039 252 K CA -0.349 55.980 56.287 0.070 0.000 1.075 252 K CB 0.255 32.775 32.500 0.034 0.000 0.870 252 K HN 0.303 nan 8.250 nan 0.000 0.540 253 L N 1.804 123.064 121.223 0.060 0.000 2.083 253 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 253 L C 2.305 179.195 176.870 0.035 0.000 1.083 253 L CA 1.890 56.759 54.840 0.048 0.000 0.752 253 L CB -0.221 41.877 42.059 0.064 0.000 0.899 253 L HN 0.204 nan 8.230 nan 0.000 0.433 254 Q N -1.325 118.517 119.800 0.071 0.000 2.172 254 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 254 Q C 2.167 178.183 176.000 0.026 0.000 0.964 254 Q CA 1.245 57.086 55.803 0.062 0.000 0.855 254 Q CB -0.104 28.637 28.738 0.005 0.000 0.918 254 Q HN 0.515 nan 8.270 nan 0.000 0.444 255 L N 0.016 121.081 121.223 -0.264 0.000 1.989 255 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 255 L C 2.139 178.841 176.870 -0.279 0.000 1.071 255 L CA 1.552 56.060 54.840 -0.553 0.000 0.749 255 L CB -0.817 40.698 42.059 -0.908 0.000 0.890 255 L HN 0.076 nan 8.230 nan 0.000 0.431 256 V N 0.278 120.039 119.914 -0.255 0.000 2.278 256 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 256 V C 2.597 178.586 176.094 -0.175 0.000 1.062 256 V CA 2.089 64.198 62.300 -0.318 0.000 1.038 256 V CB -1.800 29.842 31.823 -0.302 0.000 0.646 256 V HN 0.663 nan 8.190 nan 0.000 0.447 257 G N -1.002 107.788 108.800 -0.017 0.000 2.408 257 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 257 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 257 G C 1.660 176.651 174.900 0.152 0.000 1.150 257 G CA 1.428 46.598 45.100 0.115 0.000 0.776 257 G HN 0.502 nan 8.290 nan 0.000 0.542 258 T N 1.697 116.364 114.554 0.188 0.000 2.737 258 T HA 0.051 4.401 4.350 -0.000 0.000 0.265 258 T C 2.833 177.497 174.700 -0.060 0.000 1.038 258 T CA 1.432 63.649 62.100 0.195 0.000 1.144 258 T CB -0.381 68.646 68.868 0.265 0.000 0.866 258 T HN 0.347 nan 8.240 nan 0.000 0.434 259 A N 1.498 124.241 122.820 -0.130 0.000 1.933 259 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 259 A C 2.641 180.113 177.584 -0.187 0.000 1.175 259 A CA 1.779 53.692 52.037 -0.207 0.000 0.628 259 A CB -1.086 17.777 19.000 -0.228 0.000 0.814 259 A HN 0.503 nan 8.150 nan 0.000 0.444 260 A N -1.102 121.645 122.820 -0.122 0.000 1.902 260 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 260 A C 2.161 179.738 177.584 -0.013 0.000 1.181 260 A CA 2.247 54.279 52.037 -0.008 0.000 0.623 260 A CB -0.452 18.552 19.000 0.007 0.000 0.818 260 A HN 0.502 nan 8.150 nan 0.000 0.443 261 M N -0.949 118.602 119.600 -0.082 0.000 2.254 261 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 261 M C 1.814 177.971 176.300 -0.237 0.000 1.066 261 M CA 1.173 56.432 55.300 -0.070 0.000 1.123 261 M CB -0.577 32.054 32.600 0.053 0.000 1.388 261 M HN 0.374 nan 8.290 nan 0.000 0.425 262 L N -0.276 120.580 121.223 -0.612 0.000 2.017 262 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 262 L C 1.990 178.673 176.870 -0.312 0.000 1.073 262 L CA 1.914 56.224 54.840 -0.883 0.000 0.745 262 L CB -0.833 40.694 42.059 -0.887 0.000 0.894 262 L HN 0.378 nan 8.230 nan 0.000 0.432 263 L N -0.646 120.484 121.223 -0.156 0.000 2.046 263 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 263 L C 2.656 179.624 176.870 0.164 0.000 1.077 263 L CA 1.186 56.018 54.840 -0.013 0.000 0.747 263 L CB -0.883 41.140 42.059 -0.060 0.000 0.896 263 L HN 0.397 nan 8.230 nan 0.000 0.432 264 A N -0.798 122.151 122.820 0.216 0.000 1.898 264 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 264 A C 2.499 180.204 177.584 0.202 0.000 1.181 264 A CA 1.923 54.106 52.037 0.244 0.000 0.620 264 A CB -0.551 18.455 19.000 0.009 0.000 0.819 264 A HN 0.359 nan 8.150 nan 0.000 0.442 265 S N -0.110 115.663 115.700 0.122 0.000 2.368 265 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 265 S C 1.935 176.613 174.600 0.130 0.000 1.030 265 S CA 1.687 59.972 58.200 0.143 0.000 0.999 265 S CB -0.248 63.070 63.200 0.196 0.000 0.844 265 S HN 0.622 nan 8.310 nan 0.000 0.459 266 K N -0.002 120.460 120.400 0.104 0.000 2.147 266 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 266 K C 1.821 178.496 176.600 0.126 0.000 1.049 266 K CA 1.214 57.554 56.287 0.090 0.000 0.936 266 K CB -0.225 32.312 32.500 0.061 0.000 0.722 266 K HN 0.356 nan 8.250 nan 0.000 0.446 267 F N 1.528 121.509 119.950 0.053 0.000 2.149 267 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 267 F C 2.220 178.047 175.800 0.045 0.000 1.095 267 F CA 1.405 59.443 58.000 0.063 0.000 1.276 267 F CB 0.221 39.291 39.000 0.117 0.000 1.023 267 F HN -0.100 nan 8.300 nan 0.000 0.480 268 E N 0.067 120.383 120.200 0.194 0.000 2.251 268 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 268 E C 0.236 176.843 176.600 0.012 0.000 0.964 268 E CA 0.205 56.667 56.400 0.103 0.000 0.868 268 E CB -0.046 29.796 29.700 0.237 0.000 0.828 268 E HN 0.234 nan 8.360 nan 0.000 0.481 269 E N 0.410 120.630 120.200 0.033 0.000 2.313 269 E HA 0.123 4.473 4.350 -0.000 0.000 0.272 269 E C 1.250 177.813 176.600 -0.061 0.000 1.038 269 E CA -0.203 56.207 56.400 0.018 0.000 0.863 269 E CB 1.249 30.995 29.700 0.077 0.000 1.060 269 E HN 0.178 nan 8.360 nan 0.000 0.402 270 I N 0.807 121.303 120.570 -0.123 0.000 2.252 270 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 270 I C 0.328 176.197 176.117 -0.413 0.000 1.102 270 I CA 1.311 62.413 61.300 -0.330 0.000 1.385 270 I CB 0.027 37.752 38.000 -0.458 0.000 1.064 270 I HN 0.375 nan 8.210 nan 0.000 0.414 271 Y N 1.687 122.006 120.300 0.030 0.000 2.584 271 Y HA 0.341 4.891 4.550 -0.000 0.000 0.358 271 Y C -2.149 173.785 175.900 0.058 0.000 1.028 271 Y CA -3.323 54.800 58.100 0.038 0.000 1.148 271 Y CB -0.294 38.186 38.460 0.034 0.000 1.126 271 Y HN 0.006 nan 8.280 nan 0.000 0.658 272 P HA 0.159 nan 4.420 nan 0.000 0.271 272 P C -2.584 174.820 177.300 0.175 0.000 1.218 272 P CA -1.210 61.995 63.100 0.174 0.000 0.780 272 P CB 0.764 32.555 31.700 0.151 0.000 0.901 273 P HA 0.029 nan 4.420 nan 0.000 0.267 273 P C 0.128 177.520 177.300 0.154 0.000 1.200 273 P CA 0.142 63.253 63.100 0.017 0.000 0.772 273 P CB 0.257 31.675 31.700 -0.469 0.000 0.855 274 E N 0.991 121.247 120.200 0.093 0.000 2.392 274 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 274 E C 0.546 177.276 176.600 0.216 0.000 1.108 274 E CA -0.795 55.685 56.400 0.133 0.000 0.916 274 E CB 0.329 30.078 29.700 0.082 0.000 0.989 274 E HN 0.030 nan 8.360 nan 0.000 0.432 275 V N 2.115 122.157 119.914 0.214 0.000 2.324 275 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 275 V C 2.349 178.586 176.094 0.238 0.000 1.060 275 V CA 2.624 65.077 62.300 0.256 0.000 1.042 275 V CB -1.032 30.865 31.823 0.124 0.000 0.650 275 V HN 0.889 nan 8.190 nan 0.000 0.450 276 A N -0.570 122.339 122.820 0.148 0.000 2.024 276 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 276 A C 2.130 179.799 177.584 0.143 0.000 1.164 276 A CA 1.871 53.987 52.037 0.131 0.000 0.643 276 A CB -0.426 18.625 19.000 0.086 0.000 0.806 276 A HN 0.687 nan 8.150 nan 0.000 0.451 277 E N -1.342 118.900 120.200 0.069 0.000 2.152 277 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 277 E C 1.466 177.989 176.600 -0.129 0.000 0.983 277 E CA 0.945 57.322 56.400 -0.038 0.000 0.818 277 E CB -0.234 29.301 29.700 -0.274 0.000 0.758 277 E HN 0.724 nan 8.360 nan 0.000 0.467 278 F N 0.396 120.340 119.950 -0.010 0.000 2.206 278 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 278 F C 2.246 178.129 175.800 0.139 0.000 1.090 278 F CA 0.604 58.614 58.000 0.018 0.000 1.323 278 F CB -0.319 38.674 39.000 -0.011 0.000 1.028 278 F HN -0.136 nan 8.300 nan 0.000 0.492 279 V N -0.830 119.267 119.914 0.306 0.000 2.295 279 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 279 V C 2.073 178.318 176.094 0.252 0.000 1.049 279 V CA 1.880 64.338 62.300 0.262 0.000 1.024 279 V CB -1.007 30.944 31.823 0.213 0.000 0.648 279 V HN 0.349 nan 8.190 nan 0.000 0.447 280 Y N 1.760 122.141 120.300 0.135 0.000 2.165 280 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 280 Y C 2.328 178.329 175.900 0.167 0.000 1.155 280 Y CA 2.142 60.318 58.100 0.126 0.000 1.164 280 Y CB -0.384 38.144 38.460 0.114 0.000 0.978 280 Y HN 0.402 nan 8.280 nan 0.000 0.513 281 I N -1.756 118.920 120.570 0.176 0.000 2.614 281 I HA -0.113 4.057 4.170 -0.000 0.000 0.258 281 I C 1.581 177.888 176.117 0.316 0.000 1.189 281 I CA 1.687 63.118 61.300 0.219 0.000 1.462 281 I CB -1.092 37.100 38.000 0.320 0.000 1.092 281 I HN 0.297 nan 8.210 nan 0.000 0.442 282 T N -2.311 112.400 114.554 0.262 0.000 3.324 282 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 282 T C 0.662 175.329 174.700 -0.055 0.000 1.059 282 T CA 0.290 62.470 62.100 0.133 0.000 0.951 282 T CB -0.675 68.340 68.868 0.246 0.000 1.030 282 T HN 0.484 nan 8.240 nan 0.000 0.576 283 D N 2.309 122.651 120.400 -0.096 0.000 2.811 283 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 283 D C -0.077 176.153 176.300 -0.117 0.000 1.157 283 D CA 1.300 55.208 54.000 -0.153 0.000 0.716 283 D CB -1.734 38.980 40.800 -0.144 0.000 1.077 283 D HN 0.696 nan 8.370 nan 0.000 0.428 284 D N -3.066 117.294 120.400 -0.066 0.000 2.983 284 D HA -0.238 4.402 4.640 -0.000 0.000 0.225 284 D C 1.055 177.290 176.300 -0.108 0.000 1.174 284 D CA 1.238 55.218 54.000 -0.033 0.000 0.831 284 D CB -1.619 39.175 40.800 -0.010 0.000 1.104 284 D HN 0.475 nan 8.370 nan 0.000 0.421 285 T N -1.126 113.294 114.554 -0.224 0.000 2.737 285 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 285 T C 0.735 175.134 174.700 -0.503 0.000 1.040 285 T CA 1.437 63.248 62.100 -0.481 0.000 1.142 285 T CB -0.041 68.341 68.868 -0.811 0.000 0.861 285 T HN 0.326 nan 8.240 nan 0.000 0.456 286 Y N 0.065 120.367 120.300 0.003 0.000 2.605 286 Y HA 0.498 5.048 4.550 -0.000 0.000 0.343 286 Y C 0.584 176.503 175.900 0.031 0.000 1.036 286 Y CA -1.872 56.236 58.100 0.014 0.000 1.065 286 Y CB 0.903 39.373 38.460 0.016 0.000 1.288 286 Y HN -0.098 nan 8.280 nan 0.000 0.481 287 T N -2.589 112.085 114.554 0.200 0.000 2.881 287 T HA 0.261 4.611 4.350 -0.000 0.000 0.278 287 T C 1.009 175.783 174.700 0.122 0.000 0.982 287 T CA -0.774 61.404 62.100 0.129 0.000 0.989 287 T CB 1.444 70.366 68.868 0.090 0.000 1.058 287 T HN 0.771 nan 8.240 nan 0.000 0.529 288 K N 0.252 120.713 120.400 0.102 0.000 2.097 288 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 288 K C 2.188 178.825 176.600 0.062 0.000 1.049 288 K CA 1.364 57.705 56.287 0.090 0.000 0.933 288 K CB -0.182 32.369 32.500 0.084 0.000 0.717 288 K HN 0.610 nan 8.250 nan 0.000 0.442 289 K N 0.879 121.313 120.400 0.056 0.000 2.097 289 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 289 K C 2.061 178.678 176.600 0.028 0.000 1.049 289 K CA 1.554 57.865 56.287 0.040 0.000 0.933 289 K CB 0.076 32.600 32.500 0.039 0.000 0.717 289 K HN 0.231 nan 8.250 nan 0.000 0.442 290 Q N -0.405 119.415 119.800 0.033 0.000 2.061 290 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 290 Q C 2.038 178.012 176.000 -0.043 0.000 0.984 290 Q CA 1.772 57.575 55.803 -0.001 0.000 0.846 290 Q CB -0.113 28.634 28.738 0.017 0.000 0.902 290 Q HN 0.121 nan 8.270 nan 0.000 0.421 291 V N 0.756 120.659 119.914 -0.019 0.000 2.332 291 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 291 V C 2.098 178.161 176.094 -0.051 0.000 1.055 291 V CA 1.350 63.624 62.300 -0.044 0.000 1.038 291 V CB -0.422 31.414 31.823 0.021 0.000 0.651 291 V HN 0.288 nan 8.190 nan 0.000 0.450 292 L N -0.442 120.771 121.223 -0.017 0.000 2.072 292 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 292 L C 2.537 179.407 176.870 0.001 0.000 1.079 292 L CA 1.668 56.499 54.840 -0.014 0.000 0.752 292 L CB -1.120 40.944 42.059 0.008 0.000 0.906 292 L HN 0.246 nan 8.230 nan 0.000 0.436 293 R N -1.420 119.086 120.500 0.009 0.000 2.096 293 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 293 R C 2.123 178.421 176.300 -0.004 0.000 1.127 293 R CA 1.649 57.763 56.100 0.024 0.000 0.968 293 R CB -0.410 29.895 30.300 0.009 0.000 0.861 293 R HN 0.232 nan 8.270 nan 0.000 0.440 294 M N 1.165 120.728 119.600 -0.062 0.000 2.175 294 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 294 M C 1.891 178.111 176.300 -0.133 0.000 1.063 294 M CA 1.633 56.861 55.300 -0.122 0.000 1.119 294 M CB -0.173 32.306 32.600 -0.201 0.000 1.377 294 M HN 0.059 nan 8.290 nan 0.000 0.415 295 E N -1.048 119.086 120.200 -0.111 0.000 2.070 295 E HA -0.325 4.025 4.350 -0.000 0.000 0.197 295 E C 2.045 178.605 176.600 -0.066 0.000 1.004 295 E CA 1.766 58.094 56.400 -0.119 0.000 0.805 295 E CB -0.333 29.300 29.700 -0.112 0.000 0.744 295 E HN 0.653 nan 8.360 nan 0.000 0.451 296 H N 0.115 119.115 119.070 -0.117 0.000 2.389 296 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 296 H C 2.041 177.314 175.328 -0.092 0.000 1.081 296 H CA 1.281 57.270 56.048 -0.099 0.000 1.345 296 H CB -0.167 29.566 29.762 -0.047 0.000 1.393 296 H HN 0.238 nan 8.280 nan 0.000 0.520 297 L N 0.066 121.312 121.223 0.039 0.000 2.056 297 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 297 L C 2.452 179.376 176.870 0.091 0.000 1.078 297 L CA 1.180 56.039 54.840 0.032 0.000 0.749 297 L CB -0.879 41.220 42.059 0.067 0.000 0.901 297 L HN 0.068 nan 8.230 nan 0.000 0.433 298 V N -0.387 119.529 119.914 0.003 0.000 2.407 298 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 298 V C 2.586 178.623 176.094 -0.095 0.000 1.055 298 V CA 1.906 64.202 62.300 -0.007 0.000 1.049 298 V CB -0.527 31.162 31.823 -0.223 0.000 0.662 298 V HN 0.423 nan 8.190 nan 0.000 0.455 299 L N -0.654 120.445 121.223 -0.207 0.000 2.056 299 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 299 L C 2.587 179.259 176.870 -0.330 0.000 1.078 299 L CA 1.687 56.250 54.840 -0.462 0.000 0.749 299 L CB -0.461 41.181 42.059 -0.694 0.000 0.901 299 L HN 0.282 nan 8.230 nan 0.000 0.433 300 K N -0.662 119.668 120.400 -0.117 0.000 2.057 300 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 300 K C 1.978 178.554 176.600 -0.040 0.000 1.050 300 K CA 1.070 57.336 56.287 -0.036 0.000 0.935 300 K CB -0.235 32.256 32.500 -0.015 0.000 0.715 300 K HN 0.056 nan 8.250 nan 0.000 0.439 301 V N 1.726 121.626 119.914 -0.023 0.000 2.490 301 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 301 V C 1.826 177.889 176.094 -0.052 0.000 1.061 301 V CA 1.473 63.745 62.300 -0.045 0.000 1.064 301 V CB -0.350 31.441 31.823 -0.054 0.000 0.670 301 V HN 0.289 nan 8.190 nan 0.000 0.461 302 L N 0.633 121.819 121.223 -0.062 0.000 2.591 302 L HA 0.077 4.417 4.340 -0.000 0.000 0.228 302 L C 1.410 178.239 176.870 -0.069 0.000 1.133 302 L CA 0.738 55.525 54.840 -0.088 0.000 0.880 302 L CB -0.980 40.979 42.059 -0.167 0.000 1.033 302 L HN 0.636 nan 8.230 nan 0.000 0.450 303 T N -3.874 110.656 114.554 -0.040 0.000 3.799 303 T HA -0.353 3.997 4.350 -0.000 0.000 0.358 303 T C 0.475 175.259 174.700 0.141 0.000 0.759 303 T CA 0.787 62.915 62.100 0.046 0.000 1.869 303 T CB -2.521 66.375 68.868 0.046 0.000 1.837 303 T HN 0.365 nan 8.240 nan 0.000 0.762 304 F N -0.834 119.077 119.950 -0.065 0.000 2.914 304 F HA -0.148 4.379 4.527 -0.000 0.000 0.304 304 F C 0.422 176.164 175.800 -0.096 0.000 0.712 304 F CA 1.203 59.156 58.000 -0.079 0.000 1.211 304 F CB -1.401 37.577 39.000 -0.036 0.000 1.515 304 F HN 0.550 nan 8.300 nan 0.000 0.350 305 D N 2.013 122.418 120.400 0.009 0.000 2.468 305 D HA 0.363 5.003 4.640 -0.000 0.000 0.218 305 D C 1.183 177.407 176.300 -0.126 0.000 1.155 305 D CA -0.047 53.945 54.000 -0.014 0.000 0.924 305 D CB 0.435 41.235 40.800 -0.000 0.000 1.029 305 D HN 0.336 nan 8.370 nan 0.000 0.515 306 L N 0.526 121.644 121.223 -0.174 0.000 2.701 306 L HA 0.208 4.548 4.340 -0.000 0.000 0.238 306 L C 1.381 177.970 176.870 -0.467 0.000 1.106 306 L CA 0.024 54.623 54.840 -0.402 0.000 0.898 306 L CB 0.459 42.191 42.059 -0.546 0.000 1.188 306 L HN 0.177 nan 8.230 nan 0.000 0.508 307 A N 1.411 124.063 122.820 -0.281 0.000 3.074 307 A HA 0.589 4.909 4.320 -0.000 0.000 0.251 307 A C 0.717 178.262 177.584 -0.064 0.000 1.695 307 A CA -0.139 51.793 52.037 -0.176 0.000 1.343 307 A CB -0.722 18.372 19.000 0.158 0.000 1.078 307 A HN 0.204 nan 8.150 nan 0.000 0.644 308 A N 1.824 124.596 122.820 -0.079 0.000 2.331 308 A HA 0.661 4.981 4.320 -0.000 0.000 0.283 308 A C -2.546 175.009 177.584 -0.048 0.000 1.142 308 A CA -1.595 50.425 52.037 -0.028 0.000 0.812 308 A CB 0.060 19.076 19.000 0.026 0.000 1.074 308 A HN 0.409 nan 8.150 nan 0.000 0.497 309 P HA 0.295 nan 4.420 nan 0.000 0.271 309 P C 0.003 177.286 177.300 -0.029 0.000 1.218 309 P CA 0.199 63.233 63.100 -0.110 0.000 0.780 309 P CB 0.885 32.519 31.700 -0.111 0.000 0.901 310 T N -2.236 112.286 114.554 -0.054 0.000 2.887 310 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 310 T C 1.019 175.756 174.700 0.062 0.000 1.087 310 T CA -0.767 61.354 62.100 0.035 0.000 1.009 310 T CB 0.491 69.369 68.868 0.018 0.000 1.203 310 T HN -0.033 nan 8.240 nan 0.000 0.518 311 V N 1.516 121.507 119.914 0.130 0.000 2.231 311 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 311 V C 2.812 178.843 176.094 -0.106 0.000 1.054 311 V CA 2.754 65.106 62.300 0.086 0.000 1.015 311 V CB -1.387 30.506 31.823 0.117 0.000 0.638 311 V HN 1.063 nan 8.190 nan 0.000 0.444 312 N N -0.324 118.160 118.700 -0.359 0.000 2.182 312 N HA -0.284 4.456 4.740 -0.000 0.000 0.192 312 N C 1.867 177.195 175.510 -0.303 0.000 1.007 312 N CA 2.029 54.825 53.050 -0.423 0.000 0.873 312 N CB -0.157 37.927 38.487 -0.671 0.000 0.998 312 N HN 0.628 nan 8.380 nan 0.000 0.436 313 Q N -1.725 117.896 119.800 -0.297 0.000 2.123 313 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 313 Q C 1.311 177.030 176.000 -0.468 0.000 0.966 313 Q CA 1.076 56.658 55.803 -0.367 0.000 0.845 313 Q CB -0.020 28.457 28.738 -0.435 0.000 0.907 313 Q HN 0.475 nan 8.270 nan 0.000 0.439 314 F N 0.120 119.831 119.950 -0.398 0.000 2.335 314 F HA -0.028 4.499 4.527 -0.000 0.000 0.296 314 F C 1.915 177.044 175.800 -1.118 0.000 1.091 314 F CA 0.504 58.107 58.000 -0.661 0.000 1.399 314 F CB -0.122 38.548 39.000 -0.550 0.000 1.067 314 F HN -0.010 nan 8.300 nan 0.000 0.520 315 L N -0.586 120.247 121.223 -0.650 0.000 1.989 315 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 315 L C 2.703 178.909 176.870 -1.106 0.000 1.071 315 L CA 2.047 56.349 54.840 -0.897 0.000 0.749 315 L CB -0.954 40.756 42.059 -0.582 0.000 0.890 315 L HN 0.196 nan 8.230 nan 0.000 0.431 316 T N -1.218 112.991 114.554 -0.575 0.000 2.737 316 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 316 T C 1.803 176.352 174.700 -0.251 0.000 1.040 316 T CA 1.716 63.663 62.100 -0.255 0.000 1.142 316 T CB -0.025 68.767 68.868 -0.127 0.000 0.861 316 T HN 0.387 nan 8.240 nan 0.000 0.456 317 Q N -1.329 118.263 119.800 -0.347 0.000 2.187 317 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 317 Q C 2.002 177.876 176.000 -0.211 0.000 0.957 317 Q CA 1.027 56.701 55.803 -0.215 0.000 0.857 317 Q CB -0.034 28.622 28.738 -0.137 0.000 0.929 317 Q HN 0.605 nan 8.270 nan 0.000 0.453 318 Y N -1.114 118.885 120.300 -0.501 0.000 2.337 318 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 318 Y C 1.744 177.258 175.900 -0.643 0.000 1.123 318 Y CA 0.092 57.765 58.100 -0.711 0.000 1.201 318 Y CB -0.421 37.471 38.460 -0.946 0.000 1.011 318 Y HN 0.101 nan 8.280 nan 0.000 0.545 319 F N -0.334 119.446 119.950 -0.283 0.000 2.408 319 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 319 F C 2.016 177.831 175.800 0.025 0.000 1.090 319 F CA 0.446 58.384 58.000 -0.104 0.000 1.427 319 F CB -1.205 37.778 39.000 -0.028 0.000 1.070 319 F HN 0.043 nan 8.300 nan 0.000 0.549 320 L N -1.308 120.019 121.223 0.174 0.000 2.131 320 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 320 L C 1.830 178.893 176.870 0.322 0.000 1.087 320 L CA 1.027 56.002 54.840 0.226 0.000 0.767 320 L CB -0.701 41.494 42.059 0.226 0.000 0.917 320 L HN 0.215 nan 8.230 nan 0.000 0.441 321 H N -0.850 118.285 119.070 0.108 0.000 2.547 321 H HA 0.024 4.579 4.556 -0.000 0.000 0.274 321 H C 0.719 176.122 175.328 0.126 0.000 1.024 321 H CA -0.358 55.736 56.048 0.077 0.000 1.155 321 H CB 0.297 30.067 29.762 0.013 0.000 1.344 321 H HN 0.326 nan 8.280 nan 0.000 0.598 322 Q N 2.033 122.022 119.800 0.315 0.000 2.314 322 Q HA 0.096 4.436 4.340 -0.000 0.000 0.257 322 Q C -0.878 175.228 176.000 0.177 0.000 0.975 322 Q CA -0.309 55.672 55.803 0.297 0.000 0.933 322 Q CB 0.603 29.570 28.738 0.382 0.000 1.195 322 Q HN 0.452 nan 8.270 nan 0.000 0.426 323 Q N 5.422 125.297 119.800 0.125 0.000 2.357 323 Q HA 0.381 4.721 4.340 -0.000 0.000 0.266 323 Q C -1.886 174.150 176.000 0.060 0.000 1.021 323 Q CA -1.611 54.238 55.803 0.077 0.000 0.784 323 Q CB 1.584 30.352 28.738 0.049 0.000 1.243 323 Q HN 0.653 nan 8.270 nan 0.000 0.465 324 P HA 0.348 nan 4.420 nan 0.000 0.343 324 P C -1.010 176.333 177.300 0.072 0.000 1.358 324 P CA -0.552 62.581 63.100 0.055 0.000 0.802 324 P CB 0.420 32.142 31.700 0.037 0.000 1.886 325 A N 0.821 123.674 122.820 0.055 0.000 2.260 325 A HA 0.326 4.646 4.320 -0.000 0.000 0.312 325 A C 0.052 177.642 177.584 0.011 0.000 1.321 325 A CA -0.413 51.652 52.037 0.046 0.000 0.928 325 A CB -0.745 18.277 19.000 0.037 0.000 1.158 325 A HN 0.467 nan 8.150 nan 0.000 0.542 326 N N 2.396 121.096 118.700 0.001 0.000 2.444 326 N HA 0.148 4.888 4.740 -0.000 0.000 0.262 326 N C 1.112 176.555 175.510 -0.112 0.000 0.974 326 N CA -0.129 52.900 53.050 -0.035 0.000 0.933 326 N CB 1.441 39.923 38.487 -0.009 0.000 1.137 326 N HN 0.699 nan 8.380 nan 0.000 0.498 327 C N 3.886 123.089 119.300 -0.162 0.000 2.466 327 C HA 0.104 4.564 4.460 -0.000 0.000 0.278 327 C C 2.121 176.855 174.990 -0.427 0.000 1.288 327 C CA 0.417 59.243 59.018 -0.319 0.000 1.722 327 C CB -0.560 26.969 27.740 -0.352 0.000 2.017 327 C HN 0.707 nan 8.230 nan 0.000 0.488 328 K N 1.324 121.529 120.400 -0.324 0.000 2.103 328 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 328 K C 2.119 178.665 176.600 -0.090 0.000 1.048 328 K CA 1.772 57.937 56.287 -0.203 0.000 0.930 328 K CB -0.315 32.144 32.500 -0.069 0.000 0.716 328 K HN 0.538 nan 8.250 nan 0.000 0.444 329 V N 1.695 121.569 119.914 -0.067 0.000 2.237 329 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 329 V C 2.103 178.210 176.094 0.022 0.000 1.046 329 V CA 1.786 64.098 62.300 0.020 0.000 1.007 329 V CB -0.506 31.351 31.823 0.056 0.000 0.638 329 V HN 0.337 nan 8.190 nan 0.000 0.445 330 E N 0.489 120.556 120.200 -0.222 0.000 2.048 330 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 330 E C 2.394 178.933 176.600 -0.102 0.000 1.021 330 E CA 2.049 58.057 56.400 -0.653 0.000 0.825 330 E CB -0.303 28.849 29.700 -0.913 0.000 0.756 330 E HN 0.601 nan 8.360 nan 0.000 0.454 331 S N 1.131 116.817 115.700 -0.023 0.000 2.359 331 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 331 S C 1.976 176.750 174.600 0.289 0.000 1.038 331 S CA 1.156 59.492 58.200 0.225 0.000 1.051 331 S CB -0.455 62.883 63.200 0.230 0.000 0.944 331 S HN 0.155 nan 8.310 nan 0.000 0.433 332 L N 2.010 123.341 121.223 0.180 0.000 2.042 332 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 332 L C 2.359 179.334 176.870 0.174 0.000 1.076 332 L CA 1.929 56.861 54.840 0.153 0.000 0.749 332 L CB -1.087 41.030 42.059 0.098 0.000 0.893 332 L HN 0.287 nan 8.230 nan 0.000 0.432 333 A N -1.296 121.682 122.820 0.263 0.000 2.067 333 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 333 A C 2.245 179.986 177.584 0.261 0.000 1.158 333 A CA 1.847 54.080 52.037 0.326 0.000 0.661 333 A CB -0.502 18.872 19.000 0.623 0.000 0.801 333 A HN 0.549 nan 8.150 nan 0.000 0.452 334 M N -2.296 117.482 119.600 0.297 0.000 2.334 334 M HA 0.047 4.527 4.480 -0.000 0.000 0.266 334 M C 2.035 178.324 176.300 -0.019 0.000 1.082 334 M CA 1.030 56.468 55.300 0.229 0.000 1.141 334 M CB -0.270 32.554 32.600 0.374 0.000 1.380 334 M HN 0.580 nan 8.290 nan 0.000 0.440 335 F N 1.739 121.434 119.950 -0.425 0.000 2.134 335 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 335 F C 1.773 177.256 175.800 -0.528 0.000 1.097 335 F CA 1.621 59.024 58.000 -0.994 0.000 1.264 335 F CB -0.312 38.150 39.000 -0.897 0.000 1.001 335 F HN -0.031 nan 8.300 nan 0.000 0.479 336 L N 0.006 120.999 121.223 -0.383 0.000 2.056 336 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 336 L C 2.845 179.491 176.870 -0.373 0.000 1.078 336 L CA 1.201 55.766 54.840 -0.459 0.000 0.749 336 L CB -1.731 40.178 42.059 -0.249 0.000 0.901 336 L HN 0.357 nan 8.230 nan 0.000 0.433 337 G N -0.232 108.448 108.800 -0.199 0.000 2.446 337 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 337 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 337 G C 1.454 176.251 174.900 -0.171 0.000 1.168 337 G CA 0.586 45.620 45.100 -0.109 0.000 0.771 337 G HN 0.393 nan 8.290 nan 0.000 0.551 338 E N -0.236 119.831 120.200 -0.222 0.000 2.204 338 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 338 E C 2.537 178.890 176.600 -0.412 0.000 0.989 338 E CA 0.112 56.333 56.400 -0.297 0.000 0.824 338 E CB -0.104 29.439 29.700 -0.261 0.000 0.756 338 E HN 0.378 nan 8.360 nan 0.000 0.477 339 L N 0.801 121.687 121.223 -0.562 0.000 2.141 339 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 339 L C 2.621 179.202 176.870 -0.481 0.000 1.094 339 L CA 1.141 55.633 54.840 -0.580 0.000 0.763 339 L CB -0.375 41.237 42.059 -0.745 0.000 0.908 339 L HN 0.203 nan 8.230 nan 0.000 0.437 340 S N -0.176 115.183 115.700 -0.568 0.000 2.447 340 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 340 S C 1.885 176.267 174.600 -0.363 0.000 1.006 340 S CA 0.595 58.337 58.200 -0.762 0.000 0.957 340 S CB -0.496 62.167 63.200 -0.895 0.000 0.773 340 S HN 0.385 nan 8.310 nan 0.000 0.507 341 L N 0.608 121.659 121.223 -0.288 0.000 2.131 341 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 341 L C 2.458 179.265 176.870 -0.105 0.000 1.092 341 L CA 0.906 55.629 54.840 -0.194 0.000 0.759 341 L CB -0.585 41.310 42.059 -0.273 0.000 0.903 341 L HN 0.329 nan 8.230 nan 0.000 0.435 342 I N -0.708 119.784 120.570 -0.129 0.000 2.353 342 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 342 I C 0.382 176.517 176.117 0.030 0.000 1.119 342 I CA 1.204 62.458 61.300 -0.078 0.000 1.417 342 I CB -0.575 37.304 38.000 -0.201 0.000 1.078 342 I HN 0.196 nan 8.210 nan 0.000 0.421 343 D N 1.223 121.682 120.400 0.098 0.000 2.472 343 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 343 D C 1.175 177.589 176.300 0.191 0.000 1.088 343 D CA -0.003 54.110 54.000 0.188 0.000 0.882 343 D CB 1.929 42.906 40.800 0.294 0.000 1.037 343 D HN -0.008 nan 8.370 nan 0.000 0.520 344 A N 2.473 125.347 122.820 0.089 0.000 1.986 344 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 344 A C 1.062 178.641 177.584 -0.008 0.000 1.171 344 A CA 1.243 53.297 52.037 0.029 0.000 0.640 344 A CB 0.071 19.036 19.000 -0.059 0.000 0.811 344 A HN 0.404 nan 8.150 nan 0.000 0.451 345 D N -1.191 119.198 120.400 -0.018 0.000 2.349 345 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 345 D C -2.306 173.915 176.300 -0.131 0.000 1.071 345 D CA -1.671 52.276 54.000 -0.089 0.000 0.832 345 D CB 1.719 42.470 40.800 -0.082 0.000 1.086 345 D HN 0.118 nan 8.370 nan 0.000 0.504 346 P HA 0.096 nan 4.420 nan 0.000 0.291 346 P C 0.622 177.746 177.300 -0.294 0.000 1.341 346 P CA -0.089 62.811 63.100 -0.333 0.000 0.999 346 P CB 0.207 31.696 31.700 -0.352 0.000 1.501 347 Y N -0.099 120.238 120.300 0.061 0.000 2.421 347 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 347 Y C 2.117 178.048 175.900 0.051 0.000 1.136 347 Y CA 0.551 58.738 58.100 0.145 0.000 1.255 347 Y CB -1.049 37.474 38.460 0.105 0.000 0.991 347 Y HN -0.111 nan 8.280 nan 0.000 0.552 348 L N 0.534 121.808 121.223 0.085 0.000 2.191 348 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 348 L C 1.872 178.713 176.870 -0.049 0.000 1.103 348 L CA 1.590 56.450 54.840 0.034 0.000 0.769 348 L CB -0.690 41.361 42.059 -0.013 0.000 0.908 348 L HN 0.150 nan 8.230 nan 0.000 0.438 349 K N -1.870 118.405 120.400 -0.210 0.000 2.288 349 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 349 K C -0.093 176.299 176.600 -0.348 0.000 1.048 349 K CA 0.549 56.623 56.287 -0.356 0.000 0.956 349 K CB -0.083 32.063 32.500 -0.590 0.000 0.746 349 K HN 0.146 nan 8.250 nan 0.000 0.461 350 Y N 0.677 120.981 120.300 0.007 0.000 2.403 350 Y HA 0.294 4.844 4.550 -0.000 0.000 0.323 350 Y C 0.551 176.452 175.900 0.001 0.000 1.226 350 Y CA -1.049 57.048 58.100 -0.005 0.000 1.235 350 Y CB 0.647 39.116 38.460 0.014 0.000 1.248 350 Y HN -0.202 nan 8.280 nan 0.000 0.489 351 L N 3.466 124.772 121.223 0.138 0.000 2.379 351 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 351 L C -1.556 175.335 176.870 0.034 0.000 1.084 351 L CA -1.828 53.052 54.840 0.067 0.000 0.802 351 L CB 1.059 43.135 42.059 0.028 0.000 1.175 351 L HN 0.419 nan 8.230 nan 0.000 0.448 352 P HA -0.193 nan 4.420 nan 0.000 0.216 352 P C 1.569 178.826 177.300 -0.071 0.000 1.153 352 P CA 1.553 64.711 63.100 0.097 0.000 0.858 352 P CB 0.138 32.007 31.700 0.281 0.000 0.789 353 S N -1.375 114.057 115.700 -0.447 0.000 2.382 353 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 353 S C 1.972 176.419 174.600 -0.255 0.000 1.027 353 S CA 1.514 59.245 58.200 -0.781 0.000 0.991 353 S CB -1.735 60.941 63.200 -0.872 0.000 0.823 353 S HN -0.042 nan 8.310 nan 0.000 0.469 354 V N 2.414 122.124 119.914 -0.339 0.000 2.239 354 V HA -0.074 4.046 4.120 -0.000 0.000 0.242 354 V C 2.455 178.377 176.094 -0.288 0.000 1.038 354 V CA 1.702 63.714 62.300 -0.480 0.000 1.002 354 V CB -0.838 30.756 31.823 -0.381 0.000 0.641 354 V HN 0.435 nan 8.190 nan 0.000 0.449 355 I N 0.608 121.082 120.570 -0.160 0.000 2.229 355 I HA -0.359 3.811 4.170 -0.000 0.000 0.250 355 I C 2.486 178.564 176.117 -0.066 0.000 1.096 355 I CA 1.837 63.069 61.300 -0.115 0.000 1.358 355 I CB -0.427 37.553 38.000 -0.032 0.000 1.047 355 I HN 0.362 nan 8.210 nan 0.000 0.422 356 A N 0.240 123.057 122.820 -0.005 0.000 1.975 356 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 356 A C 2.388 180.161 177.584 0.315 0.000 1.170 356 A CA 1.214 53.318 52.037 0.112 0.000 0.656 356 A CB -0.994 18.029 19.000 0.037 0.000 0.821 356 A HN 0.443 nan 8.150 nan 0.000 0.449 357 G N -0.071 108.834 108.800 0.175 0.000 2.421 357 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 357 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 357 G C 1.746 176.516 174.900 -0.216 0.000 1.171 357 G CA 1.364 46.356 45.100 -0.181 0.000 0.775 357 G HN 0.713 nan 8.290 nan 0.000 0.543 358 A N 1.121 123.809 122.820 -0.220 0.000 1.902 358 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 358 A C 2.790 180.407 177.584 0.055 0.000 1.181 358 A CA 2.275 54.222 52.037 -0.149 0.000 0.623 358 A CB -0.757 18.114 19.000 -0.214 0.000 0.818 358 A HN 0.792 nan 8.150 nan 0.000 0.443 359 A N -1.581 121.291 122.820 0.087 0.000 1.969 359 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 359 A C 1.971 179.737 177.584 0.304 0.000 1.169 359 A CA 1.466 53.585 52.037 0.136 0.000 0.635 359 A CB -0.606 18.442 19.000 0.080 0.000 0.810 359 A HN 0.587 nan 8.150 nan 0.000 0.445 360 F N 0.200 120.295 119.950 0.243 0.000 2.186 360 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 360 F C 2.029 178.047 175.800 0.362 0.000 1.090 360 F CA 1.629 59.851 58.000 0.370 0.000 1.307 360 F CB -0.801 38.525 39.000 0.544 0.000 1.019 360 F HN 0.499 nan 8.300 nan 0.000 0.489 361 H N -0.242 118.943 119.070 0.191 0.000 2.267 361 H HA -0.151 4.405 4.556 -0.000 0.000 0.302 361 H C 2.211 177.602 175.328 0.104 0.000 1.056 361 H CA 2.422 58.518 56.048 0.080 0.000 1.269 361 H CB -0.831 28.954 29.762 0.039 0.000 1.385 361 H HN 0.181 nan 8.280 nan 0.000 0.501 362 L N 0.601 121.971 121.223 0.244 0.000 2.171 362 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 362 L C 2.244 179.221 176.870 0.178 0.000 1.084 362 L CA 2.234 57.221 54.840 0.245 0.000 0.771 362 L CB -1.285 40.931 42.059 0.261 0.000 0.890 362 L HN 0.500 nan 8.230 nan 0.000 0.437 363 A N -1.470 121.425 122.820 0.126 0.000 1.898 363 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 363 A C 2.165 179.773 177.584 0.040 0.000 1.183 363 A CA 1.421 53.526 52.037 0.112 0.000 0.622 363 A CB -0.738 18.376 19.000 0.190 0.000 0.824 363 A HN 0.430 nan 8.150 nan 0.000 0.444 364 L N -1.719 119.460 121.223 -0.073 0.000 2.023 364 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 364 L C 2.193 179.011 176.870 -0.086 0.000 1.073 364 L CA 1.912 56.669 54.840 -0.138 0.000 0.745 364 L CB -0.865 40.999 42.059 -0.325 0.000 0.900 364 L HN 0.538 nan 8.230 nan 0.000 0.435 365 Y N -0.704 119.435 120.300 -0.268 0.000 2.680 365 Y HA -0.101 4.449 4.550 -0.000 0.000 0.303 365 Y C 1.766 177.626 175.900 -0.066 0.000 1.166 365 Y CA 1.478 59.448 58.100 -0.217 0.000 1.344 365 Y CB -0.345 37.886 38.460 -0.383 0.000 1.002 365 Y HN 0.184 nan 8.280 nan 0.000 0.537 366 T N -1.815 112.692 114.554 -0.079 0.000 3.023 366 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 366 T C 1.590 176.253 174.700 -0.062 0.000 1.050 366 T CA 1.061 63.132 62.100 -0.049 0.000 1.088 366 T CB 0.109 69.075 68.868 0.164 0.000 0.946 366 T HN 0.136 nan 8.240 nan 0.000 0.480 367 V N 1.568 121.454 119.914 -0.047 0.000 3.048 367 V HA 0.066 4.186 4.120 -0.000 0.000 0.241 367 V C 2.530 178.591 176.094 -0.055 0.000 1.129 367 V CA 1.466 63.746 62.300 -0.034 0.000 1.128 367 V CB 0.057 31.876 31.823 -0.006 0.000 0.849 367 V HN 0.594 nan 8.190 nan 0.000 0.475 368 T N -3.391 111.123 114.554 -0.068 0.000 2.971 368 T HA 0.343 4.693 4.350 -0.000 0.000 0.252 368 T C 1.591 176.245 174.700 -0.076 0.000 1.022 368 T CA 0.862 62.928 62.100 -0.055 0.000 0.980 368 T CB 0.874 69.723 68.868 -0.032 0.000 1.044 368 T HN 0.920 nan 8.240 nan 0.000 0.501 369 G N 1.544 110.259 108.800 -0.141 0.000 2.143 369 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 369 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 369 G C 0.001 174.943 174.900 0.070 0.000 0.991 369 G CA 0.419 45.409 45.100 -0.183 0.000 0.689 369 G HN 0.660 nan 8.290 nan 0.000 0.522 370 Q N -0.585 119.247 119.800 0.053 0.000 2.214 370 Q HA 0.785 5.125 4.340 -0.000 0.000 0.168 370 Q C 0.439 176.490 176.000 0.085 0.000 1.047 370 Q CA 0.115 55.962 55.803 0.072 0.000 1.102 370 Q CB 0.816 29.559 28.738 0.008 0.000 1.458 370 Q HN 0.330 nan 8.270 nan 0.000 0.561 371 S N -1.900 113.833 115.700 0.056 0.000 2.790 371 S HA 0.214 4.684 4.470 -0.000 0.000 0.292 371 S C -1.877 172.887 174.600 0.274 0.000 1.197 371 S CA -0.840 57.448 58.200 0.147 0.000 0.851 371 S CB 0.484 63.864 63.200 0.299 0.000 1.217 371 S HN 0.611 nan 8.310 nan 0.000 0.526 372 W N 5.712 127.182 121.300 0.283 0.000 2.712 372 W HA 0.111 4.771 4.660 -0.000 0.000 0.345 372 W C -2.508 174.069 176.519 0.097 0.000 1.424 372 W CA -0.853 56.590 57.345 0.163 0.000 1.375 372 W CB 0.035 29.551 29.460 0.094 0.000 1.483 372 W HN 0.322 nan 8.180 nan 0.000 0.561 373 P HA -0.082 nan 4.420 nan 0.000 0.272 373 P C 0.252 177.366 177.300 -0.310 0.000 1.223 373 P CA 0.403 63.384 63.100 -0.198 0.000 0.784 373 P CB 1.125 32.742 31.700 -0.138 0.000 0.923 374 E N 1.995 122.105 120.200 -0.149 0.000 2.150 374 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 374 E C 1.858 178.369 176.600 -0.147 0.000 0.985 374 E CA 1.890 58.220 56.400 -0.117 0.000 0.814 374 E CB -0.648 29.020 29.700 -0.054 0.000 0.752 374 E HN 0.474 nan 8.360 nan 0.000 0.466 375 S N 0.225 115.835 115.700 -0.150 0.000 2.365 375 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 375 S C 2.042 176.579 174.600 -0.106 0.000 1.039 375 S CA 1.466 59.579 58.200 -0.145 0.000 1.033 375 S CB -0.698 62.401 63.200 -0.169 0.000 0.887 375 S HN 0.343 nan 8.310 nan 0.000 0.447 376 L N 0.683 121.755 121.223 -0.252 0.000 2.217 376 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 376 L C 2.420 179.112 176.870 -0.297 0.000 1.107 376 L CA 0.687 55.274 54.840 -0.422 0.000 0.783 376 L CB -0.541 40.809 42.059 -1.182 0.000 0.919 376 L HN 0.316 nan 8.230 nan 0.000 0.442 377 I N -0.495 119.917 120.570 -0.264 0.000 2.394 377 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 377 I C 2.555 178.686 176.117 0.024 0.000 1.136 377 I CA 1.216 62.532 61.300 0.027 0.000 1.425 377 I CB -0.271 37.754 38.000 0.041 0.000 1.079 377 I HN 0.228 nan 8.210 nan 0.000 0.425 378 R N 0.422 120.901 120.500 -0.034 0.000 2.161 378 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 378 R C 2.259 178.537 176.300 -0.037 0.000 1.055 378 R CA 0.513 56.597 56.100 -0.027 0.000 0.996 378 R CB 0.031 30.309 30.300 -0.038 0.000 0.901 378 R HN 0.284 nan 8.270 nan 0.000 0.456 379 K N 0.497 120.866 120.400 -0.052 0.000 2.021 379 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 379 K C 1.975 178.469 176.600 -0.177 0.000 1.047 379 K CA 1.840 58.064 56.287 -0.105 0.000 0.943 379 K CB 0.046 32.505 32.500 -0.068 0.000 0.725 379 K HN 0.140 nan 8.250 nan 0.000 0.439 380 T N -3.214 111.271 114.554 -0.114 0.000 2.978 380 T HA 0.119 4.469 4.350 -0.000 0.000 0.262 380 T C 1.430 175.936 174.700 -0.322 0.000 1.063 380 T CA 0.921 62.941 62.100 -0.134 0.000 1.140 380 T CB -0.114 68.804 68.868 0.083 0.000 0.886 380 T HN 0.443 nan 8.240 nan 0.000 0.470 381 G N 0.607 109.331 108.800 -0.126 0.000 2.143 381 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 381 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 381 G C -0.314 174.557 174.900 -0.047 0.000 0.991 381 G CA 0.129 45.173 45.100 -0.093 0.000 0.689 381 G HN 0.608 nan 8.290 nan 0.000 0.522 382 Y N 1.768 122.171 120.300 0.172 0.000 2.341 382 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 382 Y C 1.226 177.205 175.900 0.133 0.000 0.997 382 Y CA -0.739 57.410 58.100 0.082 0.000 1.149 382 Y CB 1.119 39.556 38.460 -0.039 0.000 1.171 382 Y HN 0.293 nan 8.280 nan 0.000 0.494 383 T N 0.564 115.229 114.554 0.183 0.000 2.882 383 T HA 0.199 4.549 4.350 -0.000 0.000 0.287 383 T C 0.921 175.573 174.700 -0.080 0.000 0.992 383 T CA -0.867 61.299 62.100 0.109 0.000 1.076 383 T CB 1.213 70.126 68.868 0.074 0.000 0.961 383 T HN 0.539 nan 8.240 nan 0.000 0.490 384 L N 1.051 122.219 121.223 -0.091 0.000 2.450 384 L HA -0.019 4.321 4.340 -0.000 0.000 0.225 384 L C 2.197 178.931 176.870 -0.227 0.000 1.145 384 L CA 1.773 56.454 54.840 -0.265 0.000 0.801 384 L CB -1.019 40.942 42.059 -0.162 0.000 0.924 384 L HN 0.949 nan 8.230 nan 0.000 0.447 385 E N -0.984 119.139 120.200 -0.128 0.000 2.060 385 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 385 E C 2.199 178.730 176.600 -0.114 0.000 0.974 385 E CA 1.386 57.723 56.400 -0.104 0.000 0.808 385 E CB -0.302 29.367 29.700 -0.051 0.000 0.768 385 E HN 0.568 nan 8.360 nan 0.000 0.453 386 S N 0.557 116.198 115.700 -0.099 0.000 2.402 386 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 386 S C 1.946 176.430 174.600 -0.193 0.000 1.021 386 S CA 1.015 59.160 58.200 -0.092 0.000 0.974 386 S CB -0.486 62.707 63.200 -0.011 0.000 0.800 386 S HN 0.319 nan 8.310 nan 0.000 0.484 387 L N 1.110 122.153 121.223 -0.301 0.000 2.552 387 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 387 L C 2.576 179.245 176.870 -0.336 0.000 1.146 387 L CA 0.540 55.131 54.840 -0.415 0.000 0.858 387 L CB -0.403 41.291 42.059 -0.608 0.000 0.969 387 L HN 0.383 nan 8.230 nan 0.000 0.451 388 K N 1.227 121.477 120.400 -0.250 0.000 2.002 388 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 388 K C -0.519 175.984 176.600 -0.160 0.000 1.048 388 K CA 1.315 57.479 56.287 -0.205 0.000 0.930 388 K CB -0.684 31.725 32.500 -0.151 0.000 0.714 388 K HN 0.120 nan 8.250 nan 0.000 0.438 389 P HA -0.192 nan 4.420 nan 0.000 0.213 389 P C 1.700 178.922 177.300 -0.130 0.000 1.170 389 P CA 1.285 64.353 63.100 -0.055 0.000 0.902 389 P CB -0.251 31.469 31.700 0.035 0.000 0.789 390 C N -0.911 118.164 119.300 -0.375 0.000 2.401 390 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 390 C C 2.534 177.324 174.990 -0.334 0.000 1.233 390 C CA 0.687 59.216 59.018 -0.814 0.000 1.753 390 C CB -2.046 25.011 27.740 -1.138 0.000 2.029 390 C HN 0.096 nan 8.230 nan 0.000 0.478 391 L N 0.581 121.652 121.223 -0.254 0.000 2.191 391 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 391 L C 2.338 179.193 176.870 -0.025 0.000 1.103 391 L CA 1.863 56.623 54.840 -0.133 0.000 0.769 391 L CB -0.673 41.266 42.059 -0.200 0.000 0.908 391 L HN 0.317 nan 8.230 nan 0.000 0.438 392 M N -1.184 118.391 119.600 -0.041 0.000 2.081 392 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 392 M C 1.930 178.282 176.300 0.087 0.000 1.075 392 M CA 1.518 56.836 55.300 0.030 0.000 1.133 392 M CB -1.222 31.381 32.600 0.006 0.000 1.330 392 M HN 0.235 nan 8.290 nan 0.000 0.414 393 D N 0.482 120.912 120.400 0.049 0.000 2.123 393 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 393 D C 2.051 178.469 176.300 0.198 0.000 0.992 393 D CA 1.089 55.129 54.000 0.066 0.000 0.833 393 D CB -0.294 40.465 40.800 -0.068 0.000 0.954 393 D HN 0.171 nan 8.370 nan 0.000 0.455 394 L N 0.691 122.052 121.223 0.231 0.000 2.083 394 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 394 L C 2.240 179.261 176.870 0.253 0.000 1.083 394 L CA 1.762 56.752 54.840 0.251 0.000 0.752 394 L CB -0.743 41.392 42.059 0.126 0.000 0.899 394 L HN 0.034 nan 8.230 nan 0.000 0.433 395 H N -1.132 118.030 119.070 0.153 0.000 2.321 395 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 395 H C 2.198 177.627 175.328 0.168 0.000 1.087 395 H CA 1.916 58.073 56.048 0.182 0.000 1.319 395 H CB 0.142 29.981 29.762 0.128 0.000 1.379 395 H HN 0.337 nan 8.280 nan 0.000 0.501 396 Q N -0.334 119.531 119.800 0.108 0.000 2.030 396 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 396 Q C 2.404 178.441 176.000 0.061 0.000 0.986 396 Q CA 1.959 57.784 55.803 0.036 0.000 0.843 396 Q CB -0.800 27.977 28.738 0.064 0.000 0.904 396 Q HN 0.519 nan 8.270 nan 0.000 0.420 397 T N 1.138 115.780 114.554 0.146 0.000 2.635 397 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 397 T C 1.597 176.402 174.700 0.176 0.000 1.040 397 T CA 1.590 63.795 62.100 0.175 0.000 1.156 397 T CB -0.554 68.447 68.868 0.222 0.000 0.863 397 T HN 0.263 nan 8.240 nan 0.000 0.430 398 Y N 1.876 122.181 120.300 0.008 0.000 2.165 398 Y HA -0.082 4.468 4.550 -0.000 0.000 0.286 398 Y C 2.061 177.965 175.900 0.006 0.000 1.155 398 Y CA 0.748 58.862 58.100 0.024 0.000 1.164 398 Y CB -0.924 37.564 38.460 0.047 0.000 0.978 398 Y HN 0.195 nan 8.280 nan 0.000 0.513 399 L N -0.090 121.099 121.223 -0.055 0.000 2.005 399 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 399 L C 2.037 178.885 176.870 -0.037 0.000 1.072 399 L CA 1.700 56.441 54.840 -0.165 0.000 0.744 399 L CB -0.493 41.434 42.059 -0.221 0.000 0.895 399 L HN -0.040 nan 8.230 nan 0.000 0.433 400 K N 0.163 120.573 120.400 0.017 0.000 2.504 400 K HA 0.140 4.460 4.320 -0.000 0.000 0.199 400 K C 1.682 178.342 176.600 0.101 0.000 1.028 400 K CA 0.284 56.596 56.287 0.043 0.000 1.164 400 K CB 0.227 32.747 32.500 0.033 0.000 0.877 400 K HN 0.229 nan 8.250 nan 0.000 0.508 401 A N 2.217 125.122 122.820 0.142 0.000 1.898 401 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 401 A C -0.667 177.032 177.584 0.193 0.000 1.181 401 A CA 0.972 53.131 52.037 0.203 0.000 0.620 401 A CB -0.935 18.242 19.000 0.294 0.000 0.819 401 A HN 0.151 nan 8.150 nan 0.000 0.442 402 P HA -0.028 nan 4.420 nan 0.000 0.242 402 P C 0.565 177.925 177.300 0.099 0.000 1.197 402 P CA 0.719 63.892 63.100 0.122 0.000 0.765 402 P CB 0.246 31.998 31.700 0.086 0.000 0.936 403 Q N -2.270 117.586 119.800 0.093 0.000 2.219 403 Q HA 0.054 4.394 4.340 -0.000 0.000 0.209 403 Q C 0.359 176.394 176.000 0.058 0.000 0.854 403 Q CA 0.071 55.910 55.803 0.060 0.000 0.960 403 Q CB -0.379 28.373 28.738 0.025 0.000 1.116 403 Q HN 0.421 nan 8.270 nan 0.000 0.500 404 H N 0.898 119.996 119.070 0.047 0.000 2.803 404 H HA 0.243 4.799 4.556 -0.000 0.000 0.330 404 H C 0.977 176.330 175.328 0.042 0.000 1.057 404 H CA 0.507 56.580 56.048 0.042 0.000 1.458 404 H CB 1.260 31.048 29.762 0.043 0.000 1.470 404 H HN 0.141 nan 8.280 nan 0.000 0.560 405 A N 4.834 127.719 122.820 0.108 0.000 1.997 405 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 405 A C 0.977 178.717 177.584 0.260 0.000 1.172 405 A CA 1.321 53.458 52.037 0.166 0.000 0.645 405 A CB -0.091 18.965 19.000 0.093 0.000 0.813 405 A HN 0.690 nan 8.150 nan 0.000 0.454 406 Q N -0.768 119.307 119.800 0.458 0.000 2.290 406 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 406 Q C 0.293 176.336 176.000 0.072 0.000 0.941 406 Q CA -0.140 55.756 55.803 0.155 0.000 0.912 406 Q CB 1.531 30.277 28.738 0.013 0.000 1.244 406 Q HN 0.355 nan 8.270 nan 0.000 0.441 407 Q N 0.455 120.304 119.800 0.081 0.000 2.245 407 Q HA 0.183 4.523 4.340 -0.000 0.000 0.236 407 Q C 0.924 176.980 176.000 0.093 0.000 0.842 407 Q CA 0.140 55.998 55.803 0.092 0.000 0.945 407 Q CB 0.803 29.605 28.738 0.106 0.000 1.122 407 Q HN 0.561 nan 8.270 nan 0.000 0.506 408 S N 1.321 117.066 115.700 0.075 0.000 2.387 408 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 408 S C 1.932 176.602 174.600 0.118 0.000 1.035 408 S CA 1.073 59.327 58.200 0.089 0.000 1.014 408 S CB -0.134 63.112 63.200 0.075 0.000 0.836 408 S HN 0.349 nan 8.310 nan 0.000 0.466 409 I N 0.902 121.528 120.570 0.093 0.000 2.202 409 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 409 I C 2.677 179.003 176.117 0.348 0.000 1.091 409 I CA 1.100 62.489 61.300 0.149 0.000 1.368 409 I CB -0.385 37.577 38.000 -0.062 0.000 1.058 409 I HN 0.190 nan 8.210 nan 0.000 0.410 410 R N 0.732 121.438 120.500 0.343 0.000 2.083 410 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 410 R C 2.233 178.666 176.300 0.221 0.000 1.137 410 R CA 1.328 57.651 56.100 0.372 0.000 0.951 410 R CB -0.326 30.141 30.300 0.277 0.000 0.851 410 R HN 0.359 nan 8.270 nan 0.000 0.434 411 E N 0.742 121.050 120.200 0.179 0.000 2.153 411 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 411 E C 1.815 178.512 176.600 0.162 0.000 0.988 411 E CA 0.994 57.477 56.400 0.139 0.000 0.811 411 E CB -0.093 29.674 29.700 0.112 0.000 0.746 411 E HN 0.318 nan 8.360 nan 0.000 0.466 412 K N 0.055 120.588 120.400 0.222 0.000 2.057 412 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 412 K C 0.695 177.436 176.600 0.235 0.000 1.050 412 K CA 0.908 57.336 56.287 0.234 0.000 0.935 412 K CB -0.053 32.608 32.500 0.268 0.000 0.715 412 K HN 0.048 nan 8.250 nan 0.000 0.439 413 Y N 1.373 121.705 120.300 0.052 0.000 2.873 413 Y HA 0.143 4.693 4.550 -0.000 0.000 0.375 413 Y C 1.052 176.958 175.900 0.010 0.000 1.070 413 Y CA -0.001 58.106 58.100 0.012 0.000 1.644 413 Y CB 0.276 38.611 38.460 -0.208 0.000 1.495 413 Y HN 0.050 nan 8.280 nan 0.000 0.494 414 K N -0.580 119.907 120.400 0.145 0.000 2.286 414 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 414 K C 0.935 177.569 176.600 0.057 0.000 1.078 414 K CA -0.149 56.186 56.287 0.079 0.000 0.957 414 K CB 0.133 32.670 32.500 0.063 0.000 1.018 414 K HN 0.191 nan 8.250 nan 0.000 0.484 415 N N 1.587 120.319 118.700 0.053 0.000 2.226 415 N HA -0.123 4.617 4.740 -0.000 0.000 0.232 415 N C 0.955 176.417 175.510 -0.080 0.000 1.255 415 N CA 0.814 53.852 53.050 -0.021 0.000 0.855 415 N CB 0.966 39.425 38.487 -0.046 0.000 1.095 415 N HN 0.143 nan 8.380 nan 0.000 0.444 416 S N 2.349 117.968 115.700 -0.136 0.000 2.419 416 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 416 S C 1.784 176.167 174.600 -0.362 0.000 1.019 416 S CA 1.445 59.512 58.200 -0.223 0.000 0.982 416 S CB -0.232 62.847 63.200 -0.202 0.000 0.789 416 S HN 0.759 nan 8.310 nan 0.000 0.490 417 K N 0.242 120.410 120.400 -0.387 0.000 2.089 417 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 417 K C 0.625 176.841 176.600 -0.641 0.000 1.048 417 K CA 1.706 57.638 56.287 -0.593 0.000 0.926 417 K CB -0.268 31.737 32.500 -0.824 0.000 0.714 417 K HN 0.599 nan 8.250 nan 0.000 0.448 418 Y N -0.341 119.894 120.300 -0.107 0.000 2.607 418 Y HA 0.173 4.723 4.550 -0.000 0.000 0.266 418 Y C -0.474 175.566 175.900 0.234 0.000 1.178 418 Y CA -0.292 57.823 58.100 0.026 0.000 1.226 418 Y CB -0.072 38.201 38.460 -0.312 0.000 1.144 418 Y HN 0.210 nan 8.280 nan 0.000 0.528 419 H N -1.560 117.516 119.070 0.011 0.000 2.861 419 H HA -0.161 4.395 4.556 -0.000 0.000 0.289 419 H C 1.660 177.008 175.328 0.032 0.000 1.176 419 H CA 0.354 56.411 56.048 0.015 0.000 1.146 419 H CB -1.688 28.088 29.762 0.023 0.000 1.330 419 H HN 0.507 nan 8.280 nan 0.000 0.379 420 G N 0.024 108.896 108.800 0.119 0.000 2.421 420 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.300 420 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.300 420 G C 1.251 176.188 174.900 0.061 0.000 0.974 420 G CA 1.257 46.404 45.100 0.079 0.000 1.062 420 G HN 1.198 nan 8.290 nan 0.000 0.514 421 V N -2.004 117.960 119.914 0.084 0.000 2.809 421 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 421 V C 2.681 178.682 176.094 -0.155 0.000 1.080 421 V CA 2.306 64.617 62.300 0.017 0.000 1.102 421 V CB -0.464 31.399 31.823 0.066 0.000 0.705 421 V HN 1.010 nan 8.190 nan 0.000 0.475 422 S N 1.169 116.683 115.700 -0.310 0.000 2.382 422 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 422 S C 1.920 176.410 174.600 -0.184 0.000 1.027 422 S CA 1.728 59.557 58.200 -0.619 0.000 0.991 422 S CB -0.846 62.023 63.200 -0.552 0.000 0.823 422 S HN 0.588 nan 8.310 nan 0.000 0.469 423 L N 1.020 122.203 121.223 -0.068 0.000 2.291 423 L HA 0.150 4.490 4.340 -0.000 0.000 0.214 423 L C 1.126 178.006 176.870 0.016 0.000 1.120 423 L CA 0.170 55.008 54.840 -0.005 0.000 0.799 423 L CB -0.680 41.383 42.059 0.007 0.000 0.925 423 L HN 0.282 nan 8.230 nan 0.000 0.446 424 L N 0.131 121.372 121.223 0.029 0.000 2.473 424 L HA -0.120 4.220 4.340 -0.000 0.000 0.280 424 L C 0.038 176.927 176.870 0.032 0.000 1.266 424 L CA 0.263 55.132 54.840 0.049 0.000 0.824 424 L CB -0.095 42.018 42.059 0.090 0.000 1.091 424 L HN 0.161 nan 8.230 nan 0.000 0.534 425 N N 0.896 119.596 118.700 0.000 0.000 2.437 425 N HA 0.318 5.058 4.740 -0.000 0.000 0.259 425 N C -2.389 173.044 175.510 -0.129 0.000 0.983 425 N CA -1.064 51.946 53.050 -0.068 0.000 0.937 425 N CB 0.835 39.294 38.487 -0.046 0.000 1.122 425 N HN 0.333 nan 8.380 nan 0.000 0.499 426 P HA 0.253 nan 4.420 nan 0.000 0.271 426 P C -2.482 174.721 177.300 -0.162 0.000 1.218 426 P CA -0.922 61.842 63.100 -0.560 0.000 0.780 426 P CB 0.268 31.190 31.700 -1.296 0.000 0.901 427 P HA 0.100 nan 4.420 nan 0.000 0.273 427 P C 0.486 177.958 177.300 0.287 0.000 1.258 427 P CA 0.271 63.476 63.100 0.175 0.000 0.802 427 P CB 0.464 32.329 31.700 0.275 0.000 1.040 428 E N -1.906 118.452 120.200 0.264 0.000 2.536 428 E HA 0.092 4.442 4.350 -0.000 0.000 0.220 428 E C -0.244 176.509 176.600 0.255 0.000 0.876 428 E CA 0.172 56.745 56.400 0.288 0.000 1.190 428 E CB 0.597 30.372 29.700 0.126 0.000 1.191 428 E HN 0.539 nan 8.360 nan 0.000 0.557 429 T N -2.081 112.568 114.554 0.157 0.000 2.909 429 T HA 0.505 4.855 4.350 -0.000 0.000 0.299 429 T C 0.344 175.063 174.700 0.031 0.000 1.073 429 T CA -0.744 61.392 62.100 0.060 0.000 0.999 429 T CB 1.517 70.431 68.868 0.077 0.000 1.098 429 T HN -0.050 nan 8.240 nan 0.000 0.477 430 L N 0.867 122.016 121.223 -0.124 0.000 2.672 430 L HA 0.413 4.753 4.340 -0.000 0.000 0.236 430 L C 0.587 177.309 176.870 -0.247 0.000 1.092 430 L CA -0.418 54.265 54.840 -0.263 0.000 0.887 430 L CB -0.375 41.510 42.059 -0.290 0.000 1.168 430 L HN 0.904 nan 8.230 nan 0.000 0.502 431 N N 0.613 119.242 118.700 -0.118 0.000 2.816 431 N HA -0.134 4.606 4.740 -0.000 0.000 0.247 431 N C -0.432 175.021 175.510 -0.096 0.000 1.100 431 N CA -0.085 52.916 53.050 -0.082 0.000 0.687 431 N CB -1.376 37.067 38.487 -0.073 0.000 1.003 431 N HN 0.218 nan 8.380 nan 0.000 0.554 432 L N 0.000 121.163 121.223 -0.100 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 432 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502