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 3ej1_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.135 176.094 0.068 0.000 1.182 175 V CA 0.000 62.331 62.300 0.051 0.000 1.235 175 V CB 0.000 31.834 31.823 0.019 0.000 1.184 176 P HA 0.186 nan 4.420 nan 0.000 0.220 176 P C 1.095 178.398 177.300 0.006 0.000 1.154 176 P CA 1.682 64.886 63.100 0.174 0.000 0.837 176 P CB 0.059 31.805 31.700 0.076 0.000 0.815 177 D N -0.404 119.873 120.400 -0.205 0.000 2.254 177 D HA -0.246 4.394 4.640 -0.000 0.000 0.201 177 D C 1.414 177.463 176.300 -0.418 0.000 0.998 177 D CA 1.420 55.189 54.000 -0.384 0.000 0.885 177 D CB -1.289 39.145 40.800 -0.609 0.000 0.915 177 D HN 0.275 nan 8.370 nan 0.000 0.460 178 Y N -1.604 118.644 120.300 -0.087 0.000 2.507 178 Y HA 0.218 4.768 4.550 -0.000 0.000 0.263 178 Y C 2.361 178.235 175.900 -0.043 0.000 1.093 178 Y CA 0.157 58.203 58.100 -0.089 0.000 1.285 178 Y CB -0.401 37.977 38.460 -0.138 0.000 1.115 178 Y HN 0.373 nan 8.280 nan 0.000 0.533 179 H N 0.172 119.331 119.070 0.148 0.000 2.321 179 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 179 H C 2.169 177.585 175.328 0.146 0.000 1.102 179 H CA 2.141 58.266 56.048 0.127 0.000 1.266 179 H CB 0.115 29.925 29.762 0.081 0.000 1.363 179 H HN 0.361 nan 8.280 nan 0.000 0.492 180 E N 0.254 120.598 120.200 0.239 0.000 2.051 180 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 180 E C 1.542 178.268 176.600 0.211 0.000 0.991 180 E CA 1.367 57.887 56.400 0.200 0.000 0.799 180 E CB 0.095 29.872 29.700 0.128 0.000 0.748 180 E HN 0.450 nan 8.360 nan 0.000 0.449 181 D N 0.252 120.756 120.400 0.174 0.000 2.149 181 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 181 D C 1.914 178.323 176.300 0.181 0.000 0.990 181 D CA 0.887 54.982 54.000 0.159 0.000 0.839 181 D CB -0.113 40.773 40.800 0.143 0.000 0.948 181 D HN 0.291 nan 8.370 nan 0.000 0.460 182 I N -0.286 120.399 120.570 0.192 0.000 2.286 182 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 182 I C 2.298 178.530 176.117 0.193 0.000 1.104 182 I CA 0.826 62.237 61.300 0.185 0.000 1.397 182 I CB -0.219 37.864 38.000 0.138 0.000 1.072 182 I HN 0.054 nan 8.210 nan 0.000 0.417 183 H N 1.306 120.457 119.070 0.135 0.000 2.265 183 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 183 H C 2.207 177.634 175.328 0.164 0.000 1.084 183 H CA 2.684 58.814 56.048 0.136 0.000 1.261 183 H CB -0.401 29.458 29.762 0.161 0.000 1.360 183 H HN 0.163 nan 8.280 nan 0.000 0.487 184 T N -0.116 114.512 114.554 0.124 0.000 2.803 184 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 184 T C 1.656 176.412 174.700 0.092 0.000 1.052 184 T CA 1.544 63.688 62.100 0.073 0.000 1.136 184 T CB -0.672 68.282 68.868 0.144 0.000 0.864 184 T HN 0.397 nan 8.240 nan 0.000 0.467 185 Y N 1.807 122.108 120.300 0.002 0.000 2.153 185 Y HA 0.055 4.605 4.550 -0.000 0.000 0.289 185 Y C 2.069 177.961 175.900 -0.013 0.000 1.127 185 Y CA 0.647 58.747 58.100 0.000 0.000 1.131 185 Y CB -0.683 37.779 38.460 0.005 0.000 0.995 185 Y HN 0.091 nan 8.280 nan 0.000 0.505 186 L N -0.289 120.859 121.223 -0.126 0.000 2.043 186 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 186 L C 2.704 179.561 176.870 -0.022 0.000 1.075 186 L CA 1.390 56.099 54.840 -0.220 0.000 0.752 186 L CB -0.556 41.261 42.059 -0.403 0.000 0.891 186 L HN 0.143 nan 8.230 nan 0.000 0.432 187 R N 0.101 120.606 120.500 0.008 0.000 2.081 187 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 187 R C 2.090 178.389 176.300 -0.002 0.000 1.131 187 R CA 1.516 57.641 56.100 0.042 0.000 0.960 187 R CB -0.425 29.798 30.300 -0.127 0.000 0.856 187 R HN 0.520 nan 8.270 nan 0.000 0.436 188 E N -0.242 119.925 120.200 -0.055 0.000 2.072 188 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 188 E C 1.717 178.250 176.600 -0.112 0.000 0.985 188 E CA 0.878 57.242 56.400 -0.060 0.000 0.801 188 E CB 0.130 29.812 29.700 -0.030 0.000 0.750 188 E HN 0.068 nan 8.360 nan 0.000 0.452 189 M N 1.113 120.570 119.600 -0.239 0.000 2.254 189 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 189 M C 2.080 178.328 176.300 -0.086 0.000 1.066 189 M CA 1.442 56.594 55.300 -0.247 0.000 1.123 189 M CB -0.721 31.603 32.600 -0.460 0.000 1.388 189 M HN 0.257 nan 8.290 nan 0.000 0.425 190 E N -0.144 120.052 120.200 -0.006 0.000 2.153 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 190 E C 1.790 178.414 176.600 0.039 0.000 0.988 190 E CA 1.285 57.727 56.400 0.070 0.000 0.811 190 E CB -0.612 29.201 29.700 0.188 0.000 0.746 190 E HN 0.244 nan 8.360 nan 0.000 0.466 191 V N 1.517 121.443 119.914 0.019 0.000 2.307 191 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 191 V C 2.336 178.435 176.094 0.009 0.000 1.045 191 V CA 2.218 64.528 62.300 0.016 0.000 1.024 191 V CB -0.538 31.293 31.823 0.014 0.000 0.651 191 V HN 0.232 nan 8.190 nan 0.000 0.449 192 K N -0.566 119.830 120.400 -0.006 0.000 2.002 192 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 192 K C 1.791 178.390 176.600 -0.001 0.000 1.048 192 K CA 1.779 58.061 56.287 -0.007 0.000 0.930 192 K CB -0.427 32.061 32.500 -0.020 0.000 0.714 192 K HN 0.376 nan 8.250 nan 0.000 0.438 193 C N 2.127 121.427 119.300 0.000 0.000 2.449 193 C HA 0.101 4.561 4.460 -0.000 0.000 0.322 193 C C 0.618 175.628 174.990 0.033 0.000 1.309 193 C CA -0.598 58.429 59.018 0.014 0.000 1.657 193 C CB -1.555 26.193 27.740 0.013 0.000 1.718 193 C HN 0.205 nan 8.230 nan 0.000 0.596 194 K N 2.678 123.096 120.400 0.030 0.000 2.183 194 K HA 0.336 4.656 4.320 -0.000 0.000 0.274 194 K C -2.453 174.171 176.600 0.040 0.000 1.009 194 K CA -0.929 55.383 56.287 0.043 0.000 0.888 194 K CB 1.206 33.730 32.500 0.040 0.000 1.078 194 K HN 0.074 nan 8.250 nan 0.000 0.459 195 P HA 0.071 nan 4.420 nan 0.000 0.272 195 P C -1.031 176.320 177.300 0.086 0.000 1.223 195 P CA -0.158 62.979 63.100 0.061 0.000 0.784 195 P CB 0.607 32.371 31.700 0.106 0.000 0.923 196 K N 0.967 121.420 120.400 0.088 0.000 2.472 196 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 196 K C 1.477 178.167 176.600 0.149 0.000 1.028 196 K CA -0.398 55.949 56.287 0.100 0.000 1.045 196 K CB 0.270 32.822 32.500 0.088 0.000 0.902 196 K HN 0.145 nan 8.250 nan 0.000 0.478 197 V N 2.364 122.314 119.914 0.060 0.000 2.332 197 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 197 V C 1.449 177.526 176.094 -0.029 0.000 1.055 197 V CA 2.109 64.412 62.300 0.005 0.000 1.038 197 V CB -0.429 31.369 31.823 -0.042 0.000 0.651 197 V HN 0.999 nan 8.190 nan 0.000 0.450 198 G N -1.269 107.525 108.800 -0.011 0.000 4.637 198 G HA2 0.278 4.238 3.960 -0.000 0.000 0.308 198 G HA3 0.278 4.238 3.960 -0.000 0.000 0.308 198 G C 0.525 175.417 174.900 -0.013 0.000 1.377 198 G CA 0.105 45.173 45.100 -0.053 0.000 1.176 198 G HN 0.575 nan 8.290 nan 0.000 0.601 199 Y N -0.576 119.713 120.300 -0.018 0.000 2.365 199 Y HA 0.168 4.718 4.550 -0.000 0.000 0.293 199 Y C 2.194 178.090 175.900 -0.007 0.000 1.119 199 Y CA 0.768 58.861 58.100 -0.013 0.000 1.203 199 Y CB -0.196 38.260 38.460 -0.007 0.000 1.026 199 Y HN 0.223 nan 8.280 nan 0.000 0.549 200 M N 1.566 120.832 119.600 -0.556 0.000 2.108 200 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 200 M C 2.207 178.451 176.300 -0.094 0.000 1.066 200 M CA 1.788 56.876 55.300 -0.352 0.000 1.107 200 M CB -0.547 31.789 32.600 -0.440 0.000 1.356 200 M HN 0.323 nan 8.290 nan 0.000 0.406 201 K N -0.455 119.891 120.400 -0.091 0.000 2.209 201 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 201 K C 1.482 178.080 176.600 -0.003 0.000 1.048 201 K CA 1.221 57.483 56.287 -0.042 0.000 0.940 201 K CB 0.016 32.488 32.500 -0.046 0.000 0.729 201 K HN 0.385 nan 8.250 nan 0.000 0.451 202 K N 0.053 120.468 120.400 0.026 0.000 2.426 202 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 202 K C 0.173 176.809 176.600 0.059 0.000 1.028 202 K CA 0.226 56.539 56.287 0.042 0.000 1.047 202 K CB 0.420 32.953 32.500 0.054 0.000 0.821 202 K HN 0.077 nan 8.250 nan 0.000 0.513 203 Q N 1.449 121.299 119.800 0.084 0.000 2.349 203 Q HA 0.102 4.442 4.340 -0.000 0.000 0.254 203 Q C -1.954 174.076 176.000 0.051 0.000 0.980 203 Q CA -1.534 54.322 55.803 0.089 0.000 0.924 203 Q CB 1.415 30.248 28.738 0.157 0.000 1.209 203 Q HN 0.056 nan 8.270 nan 0.000 0.445 204 P HA 0.039 nan 4.420 nan 0.000 0.249 204 P C 0.174 177.488 177.300 0.023 0.000 1.229 204 P CA 0.588 63.702 63.100 0.024 0.000 0.788 204 P CB 0.643 32.354 31.700 0.018 0.000 1.072 205 D N -0.348 120.072 120.400 0.033 0.000 2.525 205 D HA 0.145 4.785 4.640 -0.000 0.000 0.231 205 D C 0.259 176.581 176.300 0.037 0.000 1.216 205 D CA -0.135 53.883 54.000 0.031 0.000 0.813 205 D CB 0.369 41.188 40.800 0.031 0.000 1.108 205 D HN 0.156 nan 8.370 nan 0.000 0.524 206 I N -0.696 119.903 120.570 0.048 0.000 2.608 206 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 206 I C -0.096 176.042 176.117 0.035 0.000 1.049 206 I CA -0.809 60.522 61.300 0.053 0.000 1.063 206 I CB 2.067 40.119 38.000 0.088 0.000 1.248 206 I HN -0.173 nan 8.210 nan 0.000 0.424 207 T N 0.042 114.610 114.554 0.023 0.000 2.948 207 T HA 0.372 4.722 4.350 -0.000 0.000 0.285 207 T C 0.763 175.464 174.700 0.002 0.000 1.019 207 T CA -0.774 61.327 62.100 0.002 0.000 1.013 207 T CB 1.386 70.253 68.868 -0.002 0.000 1.117 207 T HN 0.626 nan 8.240 nan 0.000 0.533 208 N N 0.791 119.479 118.700 -0.021 0.000 2.094 208 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 208 N C 2.108 177.632 175.510 0.022 0.000 1.023 208 N CA 1.629 54.672 53.050 -0.013 0.000 0.857 208 N CB -0.796 37.674 38.487 -0.028 0.000 1.013 208 N HN 0.697 nan 8.380 nan 0.000 0.426 209 S N 1.188 116.897 115.700 0.015 0.000 2.369 209 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 209 S C 2.029 176.648 174.600 0.032 0.000 1.043 209 S CA 1.413 59.624 58.200 0.017 0.000 1.074 209 S CB -0.191 63.009 63.200 -0.001 0.000 0.962 209 S HN 0.242 nan 8.310 nan 0.000 0.433 210 M N 0.607 120.226 119.600 0.030 0.000 2.143 210 M HA -0.181 4.299 4.480 -0.000 0.000 0.258 210 M C 2.562 178.899 176.300 0.062 0.000 1.071 210 M CA 1.910 57.233 55.300 0.038 0.000 1.088 210 M CB -0.635 31.988 32.600 0.038 0.000 1.360 210 M HN 0.416 nan 8.290 nan 0.000 0.404 211 R N 0.611 121.157 120.500 0.078 0.000 2.073 211 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 211 R C 2.289 178.656 176.300 0.113 0.000 1.120 211 R CA 1.325 57.489 56.100 0.106 0.000 0.967 211 R CB -0.230 30.141 30.300 0.118 0.000 0.862 211 R HN 0.331 nan 8.270 nan 0.000 0.436 212 A N 1.480 124.362 122.820 0.104 0.000 1.892 212 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 212 A C 2.149 179.811 177.584 0.130 0.000 1.188 212 A CA 1.758 53.873 52.037 0.129 0.000 0.631 212 A CB -0.629 18.453 19.000 0.136 0.000 0.822 212 A HN 0.383 nan 8.150 nan 0.000 0.447 213 I N -1.054 119.576 120.570 0.100 0.000 2.286 213 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 213 I C 2.404 178.612 176.117 0.153 0.000 1.115 213 I CA 1.172 62.533 61.300 0.101 0.000 1.392 213 I CB -0.270 37.760 38.000 0.050 0.000 1.065 213 I HN 0.398 nan 8.210 nan 0.000 0.418 214 L N 0.214 121.528 121.223 0.151 0.000 2.044 214 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 214 L C 2.427 179.468 176.870 0.285 0.000 1.075 214 L CA 1.660 56.633 54.840 0.222 0.000 0.747 214 L CB -0.312 41.849 42.059 0.170 0.000 0.903 214 L HN -0.040 nan 8.230 nan 0.000 0.435 215 V N -0.019 120.011 119.914 0.193 0.000 2.343 215 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 215 V C 2.417 178.595 176.094 0.140 0.000 1.051 215 V CA 2.090 64.477 62.300 0.145 0.000 1.036 215 V CB -0.914 30.968 31.823 0.098 0.000 0.654 215 V HN 0.608 nan 8.190 nan 0.000 0.451 216 D N -1.250 119.249 120.400 0.165 0.000 2.149 216 D HA -0.259 4.381 4.640 -0.000 0.000 0.198 216 D C 2.002 178.416 176.300 0.190 0.000 0.990 216 D CA 1.621 55.717 54.000 0.159 0.000 0.839 216 D CB -0.020 40.882 40.800 0.171 0.000 0.948 216 D HN 0.622 nan 8.370 nan 0.000 0.460 217 W N 1.559 122.896 121.300 0.061 0.000 2.381 217 W HA -0.080 4.580 4.660 0.000 0.000 0.301 217 W C 2.168 178.730 176.519 0.072 0.000 1.205 217 W CA 0.943 58.326 57.345 0.062 0.000 1.285 217 W CB -0.568 28.929 29.460 0.062 0.000 1.133 217 W HN -0.069 nan 8.180 nan 0.000 0.521 218 L N -0.004 121.215 121.223 -0.008 0.000 2.131 218 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 218 L C 2.214 178.992 176.870 -0.155 0.000 1.092 218 L CA 1.041 55.767 54.840 -0.189 0.000 0.759 218 L CB -1.158 40.904 42.059 0.004 0.000 0.903 218 L HN -0.130 nan 8.230 nan 0.000 0.435 219 V N -0.344 119.532 119.914 -0.063 0.000 2.358 219 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 219 V C 2.381 178.437 176.094 -0.063 0.000 1.047 219 V CA 1.679 63.958 62.300 -0.035 0.000 1.035 219 V CB -0.395 31.439 31.823 0.020 0.000 0.658 219 V HN 0.442 nan 8.190 nan 0.000 0.452 220 E N -0.117 120.024 120.200 -0.099 0.000 2.051 220 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 220 E C 2.277 178.760 176.600 -0.195 0.000 0.991 220 E CA 1.523 57.852 56.400 -0.118 0.000 0.799 220 E CB -0.141 29.509 29.700 -0.083 0.000 0.748 220 E HN 0.444 nan 8.360 nan 0.000 0.449 221 V N 0.668 120.359 119.914 -0.371 0.000 2.287 221 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 221 V C 2.358 178.410 176.094 -0.070 0.000 1.053 221 V CA 2.019 64.139 62.300 -0.301 0.000 1.027 221 V CB -1.069 30.412 31.823 -0.570 0.000 0.646 221 V HN 0.432 nan 8.190 nan 0.000 0.447 222 G N -0.456 108.300 108.800 -0.073 0.000 2.440 222 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 222 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 222 G C 1.497 176.406 174.900 0.015 0.000 1.154 222 G CA 0.827 45.929 45.100 0.005 0.000 0.767 222 G HN 0.486 nan 8.290 nan 0.000 0.552 223 E N 0.331 120.518 120.200 -0.022 0.000 2.072 223 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 223 E C 2.378 178.934 176.600 -0.073 0.000 0.985 223 E CA 1.084 57.466 56.400 -0.031 0.000 0.801 223 E CB -0.275 29.406 29.700 -0.033 0.000 0.750 223 E HN 0.479 nan 8.360 nan 0.000 0.452 224 E N -0.025 120.100 120.200 -0.125 0.000 2.110 224 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 224 E C 0.688 177.004 176.600 -0.474 0.000 0.988 224 E CA 1.093 57.316 56.400 -0.295 0.000 0.804 224 E CB -0.160 29.330 29.700 -0.349 0.000 0.745 224 E HN 0.299 nan 8.360 nan 0.000 0.458 225 Y N -0.104 120.142 120.300 -0.089 0.000 2.636 225 Y HA 0.347 4.897 4.550 -0.000 0.000 0.260 225 Y C -0.216 175.657 175.900 -0.045 0.000 1.177 225 Y CA -0.356 57.694 58.100 -0.082 0.000 1.209 225 Y CB 0.229 38.609 38.460 -0.133 0.000 1.166 225 Y HN -0.177 nan 8.280 nan 0.000 0.531 226 K N 1.054 121.479 120.400 0.042 0.000 3.311 226 K HA -0.207 4.113 4.320 -0.000 0.000 0.270 226 K C -0.850 175.790 176.600 0.065 0.000 0.927 226 K CA 0.324 56.632 56.287 0.034 0.000 0.706 226 K CB -1.586 30.919 32.500 0.008 0.000 1.418 226 K HN 0.386 nan 8.250 nan 0.000 0.459 227 L N 1.025 122.298 121.223 0.083 0.000 2.379 227 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 227 L C 1.036 177.961 176.870 0.092 0.000 1.084 227 L CA -1.227 53.669 54.840 0.093 0.000 0.802 227 L CB 0.823 42.946 42.059 0.106 0.000 1.175 227 L HN 0.134 nan 8.230 nan 0.000 0.448 228 Q N 1.460 121.319 119.800 0.098 0.000 2.386 228 Q HA -0.002 4.338 4.340 -0.000 0.000 0.282 228 Q C 0.645 176.729 176.000 0.139 0.000 1.050 228 Q CA 0.121 55.993 55.803 0.115 0.000 0.918 228 Q CB 0.222 29.025 28.738 0.109 0.000 1.266 228 Q HN 0.465 nan 8.270 nan 0.000 0.423 229 N N 1.695 120.504 118.700 0.181 0.000 2.166 229 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 229 N C 1.407 177.084 175.510 0.278 0.000 1.019 229 N CA 1.084 54.270 53.050 0.227 0.000 0.856 229 N CB 0.023 38.694 38.487 0.307 0.000 0.993 229 N HN 0.585 nan 8.380 nan 0.000 0.426 230 E N 0.937 121.275 120.200 0.230 0.000 2.130 230 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 230 E C 1.495 178.191 176.600 0.160 0.000 0.998 230 E CA 1.669 58.184 56.400 0.191 0.000 0.806 230 E CB -0.398 29.376 29.700 0.124 0.000 0.738 230 E HN 0.254 nan 8.360 nan 0.000 0.459 231 T N 0.879 115.513 114.554 0.132 0.000 2.652 231 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 231 T C 1.720 176.443 174.700 0.038 0.000 1.039 231 T CA 1.402 63.560 62.100 0.096 0.000 1.153 231 T CB -0.531 68.403 68.868 0.110 0.000 0.863 231 T HN 0.214 nan 8.240 nan 0.000 0.428 232 L N 1.025 122.272 121.223 0.040 0.000 1.990 232 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 232 L C 2.429 179.249 176.870 -0.084 0.000 1.072 232 L CA 1.960 56.779 54.840 -0.035 0.000 0.755 232 L CB -0.853 41.166 42.059 -0.067 0.000 0.889 232 L HN 0.373 nan 8.230 nan 0.000 0.432 233 H N -0.509 118.544 119.070 -0.028 0.000 2.353 233 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 233 H C 2.338 177.581 175.328 -0.143 0.000 1.103 233 H CA 2.277 58.295 56.048 -0.050 0.000 1.293 233 H CB -0.251 29.503 29.762 -0.014 0.000 1.372 233 H HN 0.387 nan 8.280 nan 0.000 0.501 234 L N 0.078 121.238 121.223 -0.106 0.000 1.994 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 234 L C 3.032 179.408 176.870 -0.823 0.000 1.071 234 L CA 0.954 55.500 54.840 -0.490 0.000 0.745 234 L CB -0.568 41.205 42.059 -0.476 0.000 0.892 234 L HN 0.197 nan 8.230 nan 0.000 0.431 235 A N -0.244 122.290 122.820 -0.477 0.000 1.927 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 235 A C 2.335 179.819 177.584 -0.167 0.000 1.185 235 A CA 2.260 54.128 52.037 -0.282 0.000 0.639 235 A CB -1.028 17.925 19.000 -0.079 0.000 0.820 235 A HN 0.228 nan 8.150 nan 0.000 0.451 236 V N 1.154 120.993 119.914 -0.126 0.000 2.407 236 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 236 V C 2.489 178.577 176.094 -0.010 0.000 1.055 236 V CA 2.121 64.401 62.300 -0.034 0.000 1.049 236 V CB -0.974 30.833 31.823 -0.026 0.000 0.662 236 V HN 0.823 nan 8.190 nan 0.000 0.455 237 N N -0.519 118.133 118.700 -0.080 0.000 2.188 237 N HA -0.202 4.538 4.740 -0.000 0.000 0.184 237 N C 1.995 177.575 175.510 0.116 0.000 1.018 237 N CA 1.533 54.581 53.050 -0.002 0.000 0.858 237 N CB -0.112 38.352 38.487 -0.038 0.000 0.989 237 N HN 0.469 nan 8.380 nan 0.000 0.426 238 Y N 1.606 121.898 120.300 -0.013 0.000 2.114 238 Y HA -0.062 4.488 4.550 -0.000 0.000 0.284 238 Y C 2.541 178.444 175.900 0.005 0.000 1.143 238 Y CA 0.351 58.433 58.100 -0.030 0.000 1.135 238 Y CB -1.016 37.399 38.460 -0.075 0.000 0.980 238 Y HN 0.001 nan 8.280 nan 0.000 0.499 239 I N 0.198 120.863 120.570 0.158 0.000 2.151 239 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 239 I C 2.131 178.308 176.117 0.100 0.000 1.080 239 I CA 1.844 63.209 61.300 0.108 0.000 1.339 239 I CB -0.404 37.650 38.000 0.090 0.000 1.039 239 I HN 0.157 nan 8.210 nan 0.000 0.409 240 D N 0.405 120.857 120.400 0.085 0.000 2.117 240 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 240 D C 2.397 178.616 176.300 -0.135 0.000 0.987 240 D CA 1.278 55.294 54.000 0.026 0.000 0.829 240 D CB -0.195 40.694 40.800 0.148 0.000 0.961 240 D HN 0.289 nan 8.370 nan 0.000 0.460 241 R N -0.622 119.869 120.500 -0.015 0.000 2.115 241 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 241 R C 2.195 178.446 176.300 -0.083 0.000 1.111 241 R CA 0.426 56.498 56.100 -0.047 0.000 0.976 241 R CB -0.325 29.987 30.300 0.020 0.000 0.870 241 R HN 0.131 nan 8.270 nan 0.000 0.445 242 F N 1.223 121.086 119.950 -0.145 0.000 2.075 242 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 242 F C 1.763 177.440 175.800 -0.206 0.000 1.113 242 F CA 1.541 59.453 58.000 -0.147 0.000 1.218 242 F CB -0.146 38.792 39.000 -0.103 0.000 0.984 242 F HN -0.097 nan 8.300 nan 0.000 0.472 243 L N -0.831 120.313 121.223 -0.131 0.000 2.265 243 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 243 L C 2.356 178.872 176.870 -0.590 0.000 1.117 243 L CA 1.034 55.669 54.840 -0.341 0.000 0.782 243 L CB -0.860 40.960 42.059 -0.397 0.000 0.914 243 L HN 0.073 nan 8.230 nan 0.000 0.441 244 S N -0.542 114.773 115.700 -0.641 0.000 2.442 244 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 244 S C 1.832 176.300 174.600 -0.221 0.000 1.007 244 S CA 1.508 59.459 58.200 -0.415 0.000 0.965 244 S CB -0.043 63.005 63.200 -0.253 0.000 0.773 244 S HN 0.672 nan 8.310 nan 0.000 0.504 245 S N -1.298 114.241 115.700 -0.268 0.000 2.817 245 S HA 0.397 4.867 4.470 -0.000 0.000 0.262 245 S C 0.104 174.544 174.600 -0.266 0.000 1.051 245 S CA -0.526 57.540 58.200 -0.223 0.000 1.185 245 S CB 0.299 63.376 63.200 -0.204 0.000 1.152 245 S HN 0.100 nan 8.310 nan 0.000 0.653 246 M N 2.519 121.904 119.600 -0.358 0.000 2.243 246 M HA 0.499 4.979 4.480 -0.000 0.000 0.324 246 M C -0.697 175.508 176.300 -0.158 0.000 1.031 246 M CA -0.218 54.882 55.300 -0.333 0.000 0.949 246 M CB 1.422 33.625 32.600 -0.661 0.000 1.615 246 M HN 0.012 nan 8.290 nan 0.000 0.430 247 S N 2.300 117.951 115.700 -0.082 0.000 2.516 247 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 247 S C 0.005 174.615 174.600 0.017 0.000 1.286 247 S CA -0.476 57.715 58.200 -0.015 0.000 1.066 247 S CB 0.362 63.558 63.200 -0.007 0.000 0.884 247 S HN 0.488 nan 8.310 nan 0.000 0.491 248 V N 4.936 124.883 119.914 0.055 0.000 2.709 248 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 248 V C -0.081 176.055 176.094 0.070 0.000 1.062 248 V CA -0.807 61.544 62.300 0.085 0.000 0.901 248 V CB 1.777 33.684 31.823 0.141 0.000 1.003 248 V HN 0.732 nan 8.190 nan 0.000 0.425 249 L N 4.386 125.646 121.223 0.060 0.000 2.418 249 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 249 L C 1.945 178.848 176.870 0.055 0.000 1.143 249 L CA -0.403 54.468 54.840 0.051 0.000 0.809 249 L CB 1.030 43.115 42.059 0.043 0.000 1.124 249 L HN 0.838 nan 8.230 nan 0.000 0.456 250 R N 1.484 122.012 120.500 0.046 0.000 2.105 250 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 250 R C 1.545 177.873 176.300 0.046 0.000 1.135 250 R CA 1.570 57.695 56.100 0.042 0.000 0.967 250 R CB -0.776 29.541 30.300 0.028 0.000 0.861 250 R HN 0.814 nan 8.270 nan 0.000 0.442 251 G N 0.673 109.503 108.800 0.050 0.000 2.598 251 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 251 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 251 G C 1.201 176.189 174.900 0.146 0.000 1.131 251 G CA 0.110 45.251 45.100 0.067 0.000 0.785 251 G HN 0.165 nan 8.290 nan 0.000 0.539 252 K N -0.368 120.099 120.400 0.111 0.000 2.358 252 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 252 K C 1.935 178.548 176.600 0.021 0.000 1.030 252 K CA -0.354 55.983 56.287 0.084 0.000 1.097 252 K CB 0.345 32.872 32.500 0.046 0.000 0.862 252 K HN 0.312 nan 8.250 nan 0.000 0.534 253 L N 1.908 123.162 121.223 0.052 0.000 2.042 253 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 253 L C 2.455 179.336 176.870 0.017 0.000 1.076 253 L CA 1.882 56.746 54.840 0.040 0.000 0.749 253 L CB -0.191 41.903 42.059 0.058 0.000 0.893 253 L HN 0.187 nan 8.230 nan 0.000 0.432 254 Q N -1.203 118.625 119.800 0.046 0.000 2.119 254 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 254 Q C 2.184 178.181 176.000 -0.004 0.000 0.972 254 Q CA 1.629 57.461 55.803 0.047 0.000 0.847 254 Q CB -0.205 28.556 28.738 0.039 0.000 0.903 254 Q HN 0.520 nan 8.270 nan 0.000 0.433 255 L N -0.195 120.843 121.223 -0.309 0.000 2.083 255 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 255 L C 1.967 178.636 176.870 -0.335 0.000 1.083 255 L CA 1.373 55.823 54.840 -0.651 0.000 0.752 255 L CB -0.432 40.952 42.059 -1.127 0.000 0.899 255 L HN 0.094 nan 8.230 nan 0.000 0.433 256 V N -0.175 119.584 119.914 -0.258 0.000 2.307 256 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 256 V C 2.622 178.610 176.094 -0.178 0.000 1.045 256 V CA 1.756 63.870 62.300 -0.309 0.000 1.024 256 V CB -1.695 29.973 31.823 -0.258 0.000 0.651 256 V HN 0.589 nan 8.190 nan 0.000 0.449 257 G N -0.346 108.438 108.800 -0.026 0.000 2.418 257 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 257 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 257 G C 1.686 176.678 174.900 0.152 0.000 1.158 257 G CA 1.606 46.770 45.100 0.107 0.000 0.771 257 G HN 0.474 nan 8.290 nan 0.000 0.545 258 T N 1.797 116.455 114.554 0.173 0.000 2.643 258 T HA -0.005 4.345 4.350 -0.000 0.000 0.264 258 T C 2.857 177.540 174.700 -0.029 0.000 1.045 258 T CA 1.736 63.963 62.100 0.212 0.000 1.155 258 T CB -0.586 68.437 68.868 0.258 0.000 0.863 258 T HN 0.371 nan 8.240 nan 0.000 0.420 259 A N 1.687 124.429 122.820 -0.130 0.000 1.892 259 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 259 A C 2.665 180.128 177.584 -0.201 0.000 1.188 259 A CA 2.256 54.164 52.037 -0.215 0.000 0.631 259 A CB -1.297 17.551 19.000 -0.252 0.000 0.822 259 A HN 0.539 nan 8.150 nan 0.000 0.447 260 A N -1.353 121.389 122.820 -0.130 0.000 1.883 260 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 260 A C 2.180 179.787 177.584 0.039 0.000 1.186 260 A CA 2.388 54.430 52.037 0.009 0.000 0.624 260 A CB -0.496 18.533 19.000 0.050 0.000 0.822 260 A HN 0.543 nan 8.150 nan 0.000 0.444 261 M N -0.991 118.602 119.600 -0.012 0.000 2.279 261 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 261 M C 1.769 177.939 176.300 -0.217 0.000 1.062 261 M CA 1.237 56.545 55.300 0.014 0.000 1.099 261 M CB -0.540 32.179 32.600 0.198 0.000 1.394 261 M HN 0.403 nan 8.290 nan 0.000 0.426 262 L N -0.786 120.079 121.223 -0.597 0.000 2.072 262 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 262 L C 1.958 178.643 176.870 -0.309 0.000 1.079 262 L CA 1.709 56.018 54.840 -0.885 0.000 0.752 262 L CB -0.633 40.883 42.059 -0.905 0.000 0.906 262 L HN 0.339 nan 8.230 nan 0.000 0.436 263 L N -0.524 120.603 121.223 -0.161 0.000 2.056 263 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 263 L C 2.676 179.650 176.870 0.172 0.000 1.078 263 L CA 1.211 56.034 54.840 -0.028 0.000 0.749 263 L CB -0.797 41.189 42.059 -0.121 0.000 0.901 263 L HN 0.370 nan 8.230 nan 0.000 0.433 264 A N -0.981 122.002 122.820 0.273 0.000 1.940 264 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 264 A C 2.495 180.211 177.584 0.219 0.000 1.176 264 A CA 2.213 54.419 52.037 0.281 0.000 0.631 264 A CB -0.641 18.396 19.000 0.062 0.000 0.814 264 A HN 0.377 nan 8.150 nan 0.000 0.446 265 S N -0.525 115.256 115.700 0.135 0.000 2.368 265 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 265 S C 1.978 176.655 174.600 0.128 0.000 1.029 265 S CA 1.606 59.891 58.200 0.141 0.000 0.988 265 S CB -0.211 63.097 63.200 0.180 0.000 0.838 265 S HN 0.637 nan 8.310 nan 0.000 0.462 266 K N -0.043 120.420 120.400 0.105 0.000 2.097 266 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 266 K C 1.825 178.511 176.600 0.144 0.000 1.050 266 K CA 1.204 57.550 56.287 0.099 0.000 0.938 266 K CB -0.246 32.295 32.500 0.068 0.000 0.718 266 K HN 0.330 nan 8.250 nan 0.000 0.442 267 F N 1.765 121.753 119.950 0.063 0.000 2.163 267 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 267 F C 2.297 178.139 175.800 0.071 0.000 1.094 267 F CA 1.561 59.609 58.000 0.079 0.000 1.290 267 F CB 0.181 39.259 39.000 0.131 0.000 1.017 267 F HN -0.044 nan 8.300 nan 0.000 0.483 268 E N 0.082 120.377 120.200 0.159 0.000 2.110 268 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 268 E C 0.535 177.150 176.600 0.025 0.000 0.950 268 E CA 0.237 56.677 56.400 0.067 0.000 0.840 268 E CB -0.253 29.558 29.700 0.184 0.000 0.809 268 E HN 0.117 nan 8.360 nan 0.000 0.465 269 E N 0.786 121.025 120.200 0.065 0.000 2.418 269 E HA -0.015 4.335 4.350 -0.000 0.000 0.261 269 E C 1.497 178.113 176.600 0.026 0.000 1.070 269 E CA 0.159 56.592 56.400 0.055 0.000 0.931 269 E CB 0.641 30.390 29.700 0.081 0.000 0.954 269 E HN 0.275 nan 8.360 nan 0.000 0.439 270 I N 0.738 121.322 120.570 0.023 0.000 2.072 270 I HA -0.246 3.924 4.170 -0.000 0.000 0.235 270 I C 1.447 177.576 176.117 0.020 0.000 1.058 270 I CA 1.714 63.022 61.300 0.012 0.000 1.320 270 I CB -0.312 37.696 38.000 0.012 0.000 1.047 270 I HN 0.502 nan 8.210 nan 0.000 0.397 271 Y N 3.327 123.645 120.300 0.031 0.000 2.587 271 Y HA 0.569 5.119 4.550 -0.000 0.000 0.328 271 Y C -2.464 173.469 175.900 0.054 0.000 0.980 271 Y CA -3.153 54.969 58.100 0.037 0.000 1.272 271 Y CB -1.105 37.375 38.460 0.032 0.000 1.094 271 Y HN 0.038 nan 8.280 nan 0.000 0.503 272 P HA 0.327 nan 4.420 nan 0.000 0.272 272 P C -2.987 174.373 177.300 0.099 0.000 1.223 272 P CA -1.220 61.937 63.100 0.095 0.000 0.784 272 P CB 1.080 32.836 31.700 0.093 0.000 0.923 273 P HA 0.263 nan 4.420 nan 0.000 0.275 273 P C -0.306 177.071 177.300 0.128 0.000 1.227 273 P CA -0.200 62.917 63.100 0.029 0.000 0.781 273 P CB 0.459 31.968 31.700 -0.318 0.000 0.906 274 E N 0.455 120.693 120.200 0.063 0.000 2.442 274 E HA -0.018 4.332 4.350 -0.000 0.000 0.262 274 E C 1.166 177.868 176.600 0.170 0.000 1.004 274 E CA -0.265 56.191 56.400 0.093 0.000 0.928 274 E CB 0.423 30.156 29.700 0.054 0.000 0.937 274 E HN 0.117 nan 8.360 nan 0.000 0.446 275 V N 3.447 123.462 119.914 0.169 0.000 2.282 275 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 275 V C 2.128 178.342 176.094 0.200 0.000 1.057 275 V CA 2.354 64.775 62.300 0.201 0.000 1.032 275 V CB -0.772 31.111 31.823 0.099 0.000 0.645 275 V HN 0.916 nan 8.190 nan 0.000 0.447 276 A N -0.797 122.103 122.820 0.134 0.000 2.054 276 A HA -0.299 4.021 4.320 -0.000 0.000 0.223 276 A C 2.181 179.858 177.584 0.154 0.000 1.169 276 A CA 2.210 54.322 52.037 0.125 0.000 0.655 276 A CB -0.407 18.641 19.000 0.081 0.000 0.812 276 A HN 0.689 nan 8.150 nan 0.000 0.462 277 E N -1.918 118.352 120.200 0.118 0.000 2.276 277 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 277 E C 1.354 177.965 176.600 0.017 0.000 0.983 277 E CA 0.305 56.743 56.400 0.063 0.000 0.861 277 E CB -0.110 29.522 29.700 -0.114 0.000 0.817 277 E HN 0.740 nan 8.360 nan 0.000 0.485 278 F N 0.714 120.679 119.950 0.026 0.000 2.407 278 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 278 F C 2.211 178.112 175.800 0.168 0.000 1.097 278 F CA 0.469 58.509 58.000 0.067 0.000 1.422 278 F CB -0.047 38.963 39.000 0.017 0.000 1.067 278 F HN -0.137 nan 8.300 nan 0.000 0.539 279 V N -0.892 119.214 119.914 0.321 0.000 2.379 279 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 279 V C 2.047 178.296 176.094 0.257 0.000 1.044 279 V CA 1.767 64.229 62.300 0.270 0.000 1.036 279 V CB -0.994 30.957 31.823 0.213 0.000 0.664 279 V HN 0.412 nan 8.190 nan 0.000 0.453 280 Y N 2.104 122.489 120.300 0.142 0.000 2.224 280 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 280 Y C 2.166 178.162 175.900 0.161 0.000 1.146 280 Y CA 2.057 60.232 58.100 0.126 0.000 1.182 280 Y CB -0.292 38.232 38.460 0.107 0.000 0.983 280 Y HN 0.394 nan 8.280 nan 0.000 0.524 281 I N -1.188 119.467 120.570 0.141 0.000 3.111 281 I HA -0.021 4.149 4.170 -0.000 0.000 0.272 281 I C 1.649 177.948 176.117 0.304 0.000 1.268 281 I CA 1.329 62.725 61.300 0.161 0.000 1.467 281 I CB -0.830 37.356 38.000 0.311 0.000 1.087 281 I HN 0.262 nan 8.210 nan 0.000 0.467 282 T N -3.189 111.495 114.554 0.218 0.000 3.235 282 T HA 0.121 4.471 4.350 -0.000 0.000 0.251 282 T C 0.441 175.095 174.700 -0.077 0.000 1.060 282 T CA -0.154 62.001 62.100 0.091 0.000 0.949 282 T CB -0.635 68.333 68.868 0.167 0.000 1.020 282 T HN 0.347 nan 8.240 nan 0.000 0.564 283 D N 1.747 122.084 120.400 -0.105 0.000 2.811 283 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 283 D C -0.065 176.168 176.300 -0.111 0.000 1.157 283 D CA 1.380 55.296 54.000 -0.141 0.000 0.716 283 D CB -1.845 38.877 40.800 -0.130 0.000 1.077 283 D HN 0.621 nan 8.370 nan 0.000 0.428 284 D N -2.699 117.661 120.400 -0.067 0.000 2.751 284 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 284 D C 1.061 177.291 176.300 -0.117 0.000 1.149 284 D CA 1.482 55.462 54.000 -0.033 0.000 0.682 284 D CB -1.430 39.371 40.800 0.002 0.000 1.068 284 D HN 0.399 nan 8.370 nan 0.000 0.429 285 T N -1.778 112.621 114.554 -0.258 0.000 2.867 285 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 285 T C 0.665 175.012 174.700 -0.588 0.000 1.057 285 T CA 1.129 62.919 62.100 -0.517 0.000 1.136 285 T CB -0.005 68.364 68.868 -0.832 0.000 0.874 285 T HN 0.324 nan 8.240 nan 0.000 0.466 286 Y N 1.217 121.524 120.300 0.011 0.000 2.485 286 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 286 Y C 0.782 176.703 175.900 0.035 0.000 0.998 286 Y CA -2.035 56.077 58.100 0.020 0.000 1.059 286 Y CB 0.687 39.161 38.460 0.023 0.000 1.234 286 Y HN -0.088 nan 8.280 nan 0.000 0.461 287 T N -1.882 112.784 114.554 0.187 0.000 2.813 287 T HA 0.128 4.478 4.350 -0.000 0.000 0.297 287 T C 1.203 175.977 174.700 0.124 0.000 1.036 287 T CA -0.693 61.479 62.100 0.121 0.000 1.044 287 T CB 1.038 69.957 68.868 0.085 0.000 0.993 287 T HN 0.837 nan 8.240 nan 0.000 0.535 288 K N 0.514 120.973 120.400 0.098 0.000 2.103 288 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 288 K C 2.199 178.835 176.600 0.061 0.000 1.048 288 K CA 1.367 57.707 56.287 0.088 0.000 0.930 288 K CB -0.172 32.373 32.500 0.076 0.000 0.716 288 K HN 0.677 nan 8.250 nan 0.000 0.444 289 K N 0.409 120.840 120.400 0.051 0.000 2.211 289 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 289 K C 2.127 178.742 176.600 0.024 0.000 1.050 289 K CA 1.081 57.387 56.287 0.031 0.000 0.945 289 K CB 0.155 32.671 32.500 0.027 0.000 0.732 289 K HN 0.253 nan 8.250 nan 0.000 0.451 290 Q N -0.171 119.655 119.800 0.043 0.000 2.083 290 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 290 Q C 2.009 177.992 176.000 -0.029 0.000 0.969 290 Q CA 1.332 57.149 55.803 0.023 0.000 0.838 290 Q CB 0.221 29.006 28.738 0.080 0.000 0.900 290 Q HN 0.149 nan 8.270 nan 0.000 0.436 291 V N 1.138 121.050 119.914 -0.004 0.000 2.358 291 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 291 V C 2.217 178.280 176.094 -0.052 0.000 1.047 291 V CA 1.457 63.734 62.300 -0.039 0.000 1.035 291 V CB -0.586 31.256 31.823 0.031 0.000 0.658 291 V HN 0.313 nan 8.190 nan 0.000 0.452 292 L N -0.567 120.645 121.223 -0.020 0.000 2.093 292 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 292 L C 2.782 179.644 176.870 -0.014 0.000 1.085 292 L CA 1.528 56.357 54.840 -0.018 0.000 0.755 292 L CB -0.555 41.501 42.059 -0.005 0.000 0.904 292 L HN 0.195 nan 8.230 nan 0.000 0.435 293 R N -0.874 119.615 120.500 -0.018 0.000 2.115 293 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 293 R C 2.199 178.497 176.300 -0.005 0.000 1.111 293 R CA 1.213 57.310 56.100 -0.005 0.000 0.976 293 R CB -0.245 30.050 30.300 -0.009 0.000 0.870 293 R HN 0.204 nan 8.270 nan 0.000 0.445 294 M N 1.170 120.733 119.600 -0.062 0.000 2.132 294 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 294 M C 1.917 178.135 176.300 -0.137 0.000 1.065 294 M CA 1.659 56.886 55.300 -0.121 0.000 1.122 294 M CB -0.266 32.212 32.600 -0.203 0.000 1.365 294 M HN 0.038 nan 8.290 nan 0.000 0.411 295 E N -1.377 118.752 120.200 -0.118 0.000 2.070 295 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 295 E C 2.009 178.542 176.600 -0.113 0.000 1.004 295 E CA 1.902 58.220 56.400 -0.135 0.000 0.805 295 E CB -0.306 29.332 29.700 -0.102 0.000 0.744 295 E HN 0.715 nan 8.360 nan 0.000 0.451 296 H N -0.368 118.629 119.070 -0.121 0.000 2.389 296 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 296 H C 1.909 177.179 175.328 -0.098 0.000 1.081 296 H CA 1.524 57.513 56.048 -0.099 0.000 1.345 296 H CB 0.008 29.746 29.762 -0.040 0.000 1.393 296 H HN 0.196 nan 8.280 nan 0.000 0.520 297 L N -0.383 120.848 121.223 0.013 0.000 2.156 297 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 297 L C 1.983 178.886 176.870 0.056 0.000 1.095 297 L CA 0.971 55.833 54.840 0.036 0.000 0.770 297 L CB -0.431 41.687 42.059 0.099 0.000 0.914 297 L HN 0.150 nan 8.230 nan 0.000 0.439 298 V N -0.278 119.595 119.914 -0.069 0.000 2.261 298 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 298 V C 2.577 178.554 176.094 -0.195 0.000 1.047 298 V CA 2.041 64.287 62.300 -0.090 0.000 1.015 298 V CB -0.632 30.996 31.823 -0.326 0.000 0.642 298 V HN 0.417 nan 8.190 nan 0.000 0.446 299 L N -0.204 120.775 121.223 -0.407 0.000 2.051 299 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 299 L C 2.653 179.169 176.870 -0.589 0.000 1.076 299 L CA 2.025 56.423 54.840 -0.736 0.000 0.758 299 L CB -0.628 40.765 42.059 -1.111 0.000 0.890 299 L HN 0.342 nan 8.230 nan 0.000 0.433 300 K N -0.046 120.147 120.400 -0.346 0.000 2.002 300 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 300 K C 2.000 178.536 176.600 -0.106 0.000 1.048 300 K CA 1.689 57.876 56.287 -0.166 0.000 0.930 300 K CB -0.034 32.414 32.500 -0.086 0.000 0.714 300 K HN 0.109 nan 8.250 nan 0.000 0.438 301 V N 1.873 121.740 119.914 -0.078 0.000 2.407 301 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 301 V C 2.127 178.163 176.094 -0.096 0.000 1.055 301 V CA 1.400 63.641 62.300 -0.098 0.000 1.049 301 V CB -0.329 31.391 31.823 -0.172 0.000 0.662 301 V HN 0.327 nan 8.190 nan 0.000 0.455 302 L N 1.007 122.167 121.223 -0.106 0.000 2.610 302 L HA 0.025 4.365 4.340 -0.000 0.000 0.232 302 L C 1.417 178.221 176.870 -0.110 0.000 1.149 302 L CA 0.850 55.612 54.840 -0.129 0.000 0.872 302 L CB -1.239 40.686 42.059 -0.223 0.000 0.992 302 L HN 0.721 nan 8.230 nan 0.000 0.447 303 T N -3.864 110.643 114.554 -0.079 0.000 3.760 303 T HA -0.339 4.011 4.350 -0.000 0.000 0.366 303 T C 0.439 175.218 174.700 0.132 0.000 0.761 303 T CA 0.732 62.850 62.100 0.030 0.000 1.887 303 T CB -2.605 66.279 68.868 0.027 0.000 1.811 303 T HN 0.385 nan 8.240 nan 0.000 0.749 304 F N -1.066 118.811 119.950 -0.121 0.000 2.935 304 F HA -0.181 4.346 4.527 -0.000 0.000 0.317 304 F C 0.701 176.421 175.800 -0.134 0.000 0.699 304 F CA 1.506 59.429 58.000 -0.129 0.000 1.127 304 F CB -1.383 37.563 39.000 -0.088 0.000 1.491 304 F HN 0.546 nan 8.300 nan 0.000 0.337 305 D N 2.082 122.468 120.400 -0.022 0.000 2.517 305 D HA 0.269 4.909 4.640 -0.000 0.000 0.220 305 D C 1.266 177.477 176.300 -0.147 0.000 1.158 305 D CA -0.018 53.958 54.000 -0.040 0.000 0.992 305 D CB 0.222 41.013 40.800 -0.015 0.000 1.058 305 D HN 0.345 nan 8.370 nan 0.000 0.516 306 L N 0.369 121.452 121.223 -0.233 0.000 2.554 306 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 306 L C 1.588 178.134 176.870 -0.541 0.000 1.104 306 L CA 0.077 54.644 54.840 -0.455 0.000 0.866 306 L CB 0.179 41.851 42.059 -0.645 0.000 1.047 306 L HN 0.150 nan 8.230 nan 0.000 0.468 307 A N 1.414 124.028 122.820 -0.343 0.000 3.029 307 A HA 0.497 4.817 4.320 -0.000 0.000 0.251 307 A C 0.845 178.413 177.584 -0.026 0.000 1.749 307 A CA -0.095 51.863 52.037 -0.132 0.000 1.386 307 A CB -0.852 18.268 19.000 0.200 0.000 1.043 307 A HN 0.231 nan 8.150 nan 0.000 0.638 308 A N 1.551 124.340 122.820 -0.052 0.000 2.388 308 A HA 0.610 4.930 4.320 -0.000 0.000 0.257 308 A C -2.514 175.068 177.584 -0.004 0.000 1.095 308 A CA -1.441 50.595 52.037 -0.002 0.000 0.791 308 A CB -0.029 18.993 19.000 0.037 0.000 1.029 308 A HN 0.404 nan 8.150 nan 0.000 0.489 309 P HA 0.279 nan 4.420 nan 0.000 0.271 309 P C -0.056 177.272 177.300 0.047 0.000 1.216 309 P CA 0.205 63.289 63.100 -0.028 0.000 0.776 309 P CB 0.956 32.678 31.700 0.037 0.000 0.881 310 T N -1.893 112.663 114.554 0.004 0.000 2.916 310 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 310 T C 1.061 175.791 174.700 0.051 0.000 1.064 310 T CA -0.777 61.338 62.100 0.025 0.000 1.011 310 T CB 0.626 69.460 68.868 -0.057 0.000 1.152 310 T HN -0.033 nan 8.240 nan 0.000 0.510 311 V N 1.511 121.426 119.914 0.002 0.000 2.380 311 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 311 V C 2.725 178.710 176.094 -0.181 0.000 1.063 311 V CA 2.382 64.666 62.300 -0.027 0.000 1.055 311 V CB -1.308 30.509 31.823 -0.010 0.000 0.657 311 V HN 0.929 nan 8.190 nan 0.000 0.455 312 N N 0.003 118.424 118.700 -0.464 0.000 2.084 312 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 312 N C 1.954 177.322 175.510 -0.236 0.000 1.030 312 N CA 1.555 54.382 53.050 -0.373 0.000 0.849 312 N CB -0.220 37.983 38.487 -0.472 0.000 1.012 312 N HN 0.552 nan 8.380 nan 0.000 0.423 313 Q N -1.363 118.298 119.800 -0.231 0.000 2.181 313 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 313 Q C 1.447 177.197 176.000 -0.417 0.000 0.980 313 Q CA 1.211 56.845 55.803 -0.283 0.000 0.862 313 Q CB -0.126 28.418 28.738 -0.322 0.000 0.905 313 Q HN 0.414 nan 8.270 nan 0.000 0.429 314 F N -0.050 119.706 119.950 -0.324 0.000 2.293 314 F HA -0.082 4.445 4.527 -0.000 0.000 0.297 314 F C 1.883 177.109 175.800 -0.956 0.000 1.089 314 F CA 0.732 58.395 58.000 -0.561 0.000 1.377 314 F CB -0.100 38.625 39.000 -0.458 0.000 1.051 314 F HN 0.013 nan 8.300 nan 0.000 0.511 315 L N -0.880 120.021 121.223 -0.537 0.000 2.046 315 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 315 L C 2.369 178.564 176.870 -1.125 0.000 1.077 315 L CA 1.522 55.881 54.840 -0.802 0.000 0.747 315 L CB -1.159 40.572 42.059 -0.548 0.000 0.896 315 L HN 0.102 nan 8.230 nan 0.000 0.432 316 T N -0.869 113.323 114.554 -0.603 0.000 2.665 316 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 316 T C 1.920 176.504 174.700 -0.195 0.000 1.035 316 T CA 1.280 63.213 62.100 -0.278 0.000 1.151 316 T CB -0.137 68.679 68.868 -0.087 0.000 0.862 316 T HN 0.310 nan 8.240 nan 0.000 0.438 317 Q N -0.035 119.627 119.800 -0.229 0.000 2.119 317 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 317 Q C 2.162 178.186 176.000 0.040 0.000 0.972 317 Q CA 1.347 57.111 55.803 -0.065 0.000 0.847 317 Q CB -0.519 28.210 28.738 -0.015 0.000 0.903 317 Q HN 0.628 nan 8.270 nan 0.000 0.433 318 Y N -0.456 119.703 120.300 -0.236 0.000 2.263 318 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 318 Y C 2.105 177.869 175.900 -0.226 0.000 1.130 318 Y CA -0.100 57.761 58.100 -0.398 0.000 1.179 318 Y CB -0.875 37.180 38.460 -0.676 0.000 0.998 318 Y HN 0.023 nan 8.280 nan 0.000 0.532 319 F N -0.132 119.868 119.950 0.084 0.000 2.250 319 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 319 F C 2.100 177.963 175.800 0.105 0.000 1.077 319 F CA 0.479 58.574 58.000 0.159 0.000 1.348 319 F CB -1.520 37.591 39.000 0.185 0.000 1.040 319 F HN 0.038 nan 8.300 nan 0.000 0.509 320 L N -1.001 120.351 121.223 0.215 0.000 2.265 320 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 320 L C 2.071 178.900 176.870 -0.069 0.000 1.117 320 L CA 1.152 56.004 54.840 0.020 0.000 0.782 320 L CB -0.751 41.213 42.059 -0.158 0.000 0.914 320 L HN 0.285 nan 8.230 nan 0.000 0.441 321 H N -0.947 118.111 119.070 -0.019 0.000 2.539 321 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 321 H C 0.708 176.058 175.328 0.037 0.000 0.980 321 H CA -0.150 55.866 56.048 -0.054 0.000 1.152 321 H CB 0.424 30.081 29.762 -0.176 0.000 1.407 321 H HN 0.456 nan 8.280 nan 0.000 0.564 322 Q N 0.931 120.869 119.800 0.230 0.000 2.421 322 Q HA 0.235 4.575 4.340 -0.000 0.000 0.255 322 Q C 0.188 176.262 176.000 0.123 0.000 1.013 322 Q CA 0.269 56.220 55.803 0.246 0.000 0.895 322 Q CB 0.752 29.662 28.738 0.287 0.000 1.271 322 Q HN 0.475 nan 8.270 nan 0.000 0.460 323 Q N 2.358 122.221 119.800 0.104 0.000 3.147 323 Q HA 0.392 4.732 4.340 -0.000 0.000 0.224 323 Q C -2.619 173.407 176.000 0.043 0.000 0.901 323 Q CA -1.290 54.547 55.803 0.056 0.000 0.729 323 Q CB 0.434 29.199 28.738 0.044 0.000 1.363 323 Q HN 0.511 nan 8.270 nan 0.000 0.467 324 P HA 0.822 nan 4.420 nan 0.000 0.328 324 P C -0.188 177.136 177.300 0.040 0.000 1.305 324 P CA -0.304 62.815 63.100 0.030 0.000 0.745 324 P CB 0.510 32.219 31.700 0.014 0.000 1.462 325 A N 0.850 123.687 122.820 0.030 0.000 2.450 325 A HA 0.325 4.645 4.320 -0.000 0.000 0.255 325 A C 0.124 177.698 177.584 -0.017 0.000 1.096 325 A CA -0.114 51.936 52.037 0.021 0.000 0.778 325 A CB -0.801 18.210 19.000 0.019 0.000 1.031 325 A HN 0.513 nan 8.150 nan 0.000 0.494 326 N N 2.109 120.781 118.700 -0.045 0.000 2.531 326 N HA 0.180 4.920 4.740 -0.000 0.000 0.268 326 N C 0.499 175.926 175.510 -0.138 0.000 1.023 326 N CA -0.502 52.496 53.050 -0.086 0.000 0.896 326 N CB 1.350 39.796 38.487 -0.069 0.000 1.233 326 N HN 0.532 nan 8.380 nan 0.000 0.512 327 C N 2.768 121.970 119.300 -0.163 0.000 2.446 327 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 327 C C 2.549 177.459 174.990 -0.132 0.000 1.275 327 C CA 0.380 59.321 59.018 -0.129 0.000 1.727 327 C CB -0.506 27.227 27.740 -0.012 0.000 2.010 327 C HN 0.742 nan 8.230 nan 0.000 0.486 328 K N 1.129 121.343 120.400 -0.310 0.000 2.044 328 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 328 K C 1.867 178.437 176.600 -0.050 0.000 1.049 328 K CA 1.810 58.005 56.287 -0.155 0.000 0.927 328 K CB -0.214 32.180 32.500 -0.177 0.000 0.713 328 K HN 0.363 nan 8.250 nan 0.000 0.443 329 V N 1.417 121.275 119.914 -0.093 0.000 2.287 329 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 329 V C 2.063 178.123 176.094 -0.057 0.000 1.053 329 V CA 2.109 64.355 62.300 -0.090 0.000 1.027 329 V CB -0.517 31.226 31.823 -0.134 0.000 0.646 329 V HN 0.411 nan 8.190 nan 0.000 0.447 330 E N 0.167 120.261 120.200 -0.177 0.000 2.031 330 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 330 E C 2.445 179.106 176.600 0.102 0.000 0.994 330 E CA 1.634 57.837 56.400 -0.327 0.000 0.800 330 E CB -0.308 28.956 29.700 -0.726 0.000 0.752 330 E HN 0.469 nan 8.360 nan 0.000 0.447 331 S N 0.859 116.667 115.700 0.180 0.000 2.400 331 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 331 S C 1.859 176.611 174.600 0.254 0.000 1.025 331 S CA 0.742 59.163 58.200 0.369 0.000 0.993 331 S CB -0.171 63.317 63.200 0.480 0.000 0.808 331 S HN 0.133 nan 8.310 nan 0.000 0.478 332 L N 1.631 122.938 121.223 0.140 0.000 2.072 332 L HA 0.123 4.463 4.340 -0.000 0.000 0.205 332 L C 2.315 179.228 176.870 0.071 0.000 1.079 332 L CA 1.787 56.673 54.840 0.077 0.000 0.752 332 L CB -1.131 40.942 42.059 0.023 0.000 0.906 332 L HN 0.217 nan 8.230 nan 0.000 0.436 333 A N -0.579 122.324 122.820 0.138 0.000 1.877 333 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 333 A C 2.225 179.902 177.584 0.155 0.000 1.186 333 A CA 2.105 54.261 52.037 0.199 0.000 0.620 333 A CB -0.553 18.732 19.000 0.475 0.000 0.822 333 A HN 0.461 nan 8.150 nan 0.000 0.443 334 M N -1.479 118.267 119.600 0.243 0.000 2.110 334 M HA -0.176 4.304 4.480 -0.000 0.000 0.257 334 M C 2.204 178.444 176.300 -0.100 0.000 1.071 334 M CA 1.891 57.313 55.300 0.203 0.000 1.096 334 M CB -1.505 31.330 32.600 0.393 0.000 1.300 334 M HN 0.592 nan 8.290 nan 0.000 0.411 335 F N 1.205 120.754 119.950 -0.669 0.000 2.065 335 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 335 F C 2.162 177.620 175.800 -0.570 0.000 1.112 335 F CA 1.672 58.952 58.000 -1.201 0.000 1.212 335 F CB -0.759 37.498 39.000 -1.238 0.000 0.975 335 F HN 0.021 nan 8.300 nan 0.000 0.476 336 L N 0.287 121.114 121.223 -0.660 0.000 2.013 336 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 336 L C 2.791 179.372 176.870 -0.481 0.000 1.073 336 L CA 1.700 56.144 54.840 -0.661 0.000 0.753 336 L CB -1.534 40.299 42.059 -0.377 0.000 0.890 336 L HN 0.427 nan 8.230 nan 0.000 0.432 337 G N -1.425 107.215 108.800 -0.266 0.000 2.448 337 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 337 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 337 G C 1.464 176.300 174.900 -0.105 0.000 1.135 337 G CA 0.469 45.480 45.100 -0.149 0.000 0.784 337 G HN 0.388 nan 8.290 nan 0.000 0.543 338 E N -0.106 119.999 120.200 -0.158 0.000 2.046 338 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 338 E C 2.511 178.951 176.600 -0.267 0.000 0.982 338 E CA 0.199 56.498 56.400 -0.168 0.000 0.800 338 E CB -0.158 29.487 29.700 -0.092 0.000 0.756 338 E HN 0.359 nan 8.360 nan 0.000 0.449 339 L N 0.981 121.946 121.223 -0.430 0.000 2.089 339 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 339 L C 2.719 179.384 176.870 -0.343 0.000 1.079 339 L CA 1.557 56.144 54.840 -0.422 0.000 0.758 339 L CB -0.695 40.993 42.059 -0.617 0.000 0.891 339 L HN 0.280 nan 8.230 nan 0.000 0.433 340 S N 0.030 115.462 115.700 -0.448 0.000 2.419 340 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 340 S C 1.914 176.399 174.600 -0.191 0.000 1.016 340 S CA 0.885 58.714 58.200 -0.619 0.000 0.974 340 S CB -0.513 62.180 63.200 -0.846 0.000 0.786 340 S HN 0.415 nan 8.310 nan 0.000 0.492 341 L N 0.878 122.023 121.223 -0.131 0.000 2.042 341 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 341 L C 2.640 179.524 176.870 0.024 0.000 1.076 341 L CA 1.159 55.974 54.840 -0.042 0.000 0.749 341 L CB -0.775 41.217 42.059 -0.112 0.000 0.893 341 L HN 0.317 nan 8.230 nan 0.000 0.432 342 I N -0.445 120.130 120.570 0.009 0.000 2.163 342 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 342 I C 0.426 176.619 176.117 0.127 0.000 1.085 342 I CA 1.369 62.713 61.300 0.073 0.000 1.347 342 I CB -0.962 37.077 38.000 0.064 0.000 1.044 342 I HN 0.239 nan 8.210 nan 0.000 0.408 343 D N 1.501 121.990 120.400 0.148 0.000 2.467 343 D HA 0.372 5.012 4.640 -0.000 0.000 0.220 343 D C 1.227 177.626 176.300 0.166 0.000 1.103 343 D CA 0.031 54.136 54.000 0.175 0.000 0.886 343 D CB 1.731 42.644 40.800 0.188 0.000 1.025 343 D HN 0.061 nan 8.370 nan 0.000 0.514 344 A N 2.426 125.302 122.820 0.093 0.000 1.978 344 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 344 A C 1.058 178.625 177.584 -0.028 0.000 1.170 344 A CA 1.105 53.166 52.037 0.040 0.000 0.636 344 A CB 0.038 19.025 19.000 -0.021 0.000 0.810 344 A HN 0.347 nan 8.150 nan 0.000 0.448 345 D N -1.030 119.341 120.400 -0.049 0.000 2.317 345 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 345 D C -1.959 174.241 176.300 -0.166 0.000 1.112 345 D CA -1.976 51.956 54.000 -0.114 0.000 0.840 345 D CB 1.514 42.261 40.800 -0.088 0.000 1.078 345 D HN 0.112 nan 8.370 nan 0.000 0.486 346 P HA 0.062 nan 4.420 nan 0.000 0.267 346 P C 0.393 177.458 177.300 -0.390 0.000 1.289 346 P CA 0.029 62.890 63.100 -0.398 0.000 0.866 346 P CB 0.133 31.581 31.700 -0.420 0.000 1.309 347 Y N -0.041 120.267 120.300 0.013 0.000 2.578 347 Y HA 0.108 4.658 4.550 -0.000 0.000 0.297 347 Y C 2.153 178.059 175.900 0.009 0.000 1.176 347 Y CA 0.371 58.519 58.100 0.080 0.000 1.315 347 Y CB -0.832 37.688 38.460 0.100 0.000 1.031 347 Y HN -0.097 nan 8.280 nan 0.000 0.524 348 L N -0.701 120.533 121.223 0.018 0.000 2.270 348 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 348 L C 2.302 179.103 176.870 -0.115 0.000 1.104 348 L CA 0.710 55.548 54.840 -0.004 0.000 0.804 348 L CB -0.269 41.780 42.059 -0.016 0.000 0.937 348 L HN 0.091 nan 8.230 nan 0.000 0.450 349 K N 0.029 120.236 120.400 -0.322 0.000 2.127 349 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 349 K C -0.211 176.094 176.600 -0.492 0.000 1.047 349 K CA 1.406 57.367 56.287 -0.544 0.000 0.927 349 K CB -0.080 31.826 32.500 -0.990 0.000 0.716 349 K HN 0.136 nan 8.250 nan 0.000 0.450 350 Y N 0.160 120.467 120.300 0.011 0.000 2.387 350 Y HA 0.296 4.846 4.550 0.000 0.000 0.336 350 Y C 0.401 176.299 175.900 -0.003 0.000 1.067 350 Y CA -1.064 57.031 58.100 -0.008 0.000 1.114 350 Y CB 0.727 39.190 38.460 0.005 0.000 1.208 350 Y HN -0.182 nan 8.280 nan 0.000 0.458 351 L N 4.628 125.922 121.223 0.119 0.000 2.461 351 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 351 L C -1.353 175.523 176.870 0.011 0.000 1.197 351 L CA -1.348 53.520 54.840 0.047 0.000 0.836 351 L CB 0.559 42.621 42.059 0.006 0.000 1.105 351 L HN 0.481 nan 8.230 nan 0.000 0.477 352 P HA -0.236 nan 4.420 nan 0.000 0.216 352 P C 1.620 178.787 177.300 -0.222 0.000 1.154 352 P CA 1.720 64.817 63.100 -0.006 0.000 0.865 352 P CB 0.084 31.872 31.700 0.147 0.000 0.789 353 S N -1.544 113.768 115.700 -0.648 0.000 2.400 353 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 353 S C 1.959 176.477 174.600 -0.138 0.000 1.025 353 S CA 1.554 59.207 58.200 -0.911 0.000 0.993 353 S CB -1.632 60.953 63.200 -1.025 0.000 0.808 353 S HN -0.026 nan 8.310 nan 0.000 0.478 354 V N 1.973 121.793 119.914 -0.158 0.000 2.302 354 V HA -0.021 4.099 4.120 -0.000 0.000 0.243 354 V C 2.477 178.444 176.094 -0.212 0.000 1.036 354 V CA 1.631 63.765 62.300 -0.276 0.000 1.020 354 V CB -0.702 30.913 31.823 -0.345 0.000 0.657 354 V HN 0.463 nan 8.190 nan 0.000 0.453 355 I N 0.748 121.243 120.570 -0.125 0.000 2.194 355 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 355 I C 2.661 178.745 176.117 -0.055 0.000 1.093 355 I CA 1.715 62.953 61.300 -0.103 0.000 1.355 355 I CB -0.600 37.378 38.000 -0.035 0.000 1.046 355 I HN 0.307 nan 8.210 nan 0.000 0.413 356 A N 0.828 123.658 122.820 0.017 0.000 1.902 356 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 356 A C 2.457 180.256 177.584 0.357 0.000 1.181 356 A CA 1.978 54.106 52.037 0.152 0.000 0.623 356 A CB -1.464 17.593 19.000 0.095 0.000 0.818 356 A HN 0.470 nan 8.150 nan 0.000 0.443 357 G N -0.594 108.378 108.800 0.286 0.000 2.421 357 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 357 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 357 G C 1.770 176.509 174.900 -0.268 0.000 1.171 357 G CA 1.513 46.540 45.100 -0.122 0.000 0.775 357 G HN 0.801 nan 8.290 nan 0.000 0.543 358 A N 1.316 123.994 122.820 -0.237 0.000 1.877 358 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 358 A C 2.857 180.445 177.584 0.005 0.000 1.186 358 A CA 2.454 54.391 52.037 -0.167 0.000 0.620 358 A CB -0.969 17.902 19.000 -0.216 0.000 0.822 358 A HN 0.858 nan 8.150 nan 0.000 0.443 359 A N -1.124 121.717 122.820 0.035 0.000 1.892 359 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 359 A C 2.098 179.806 177.584 0.206 0.000 1.188 359 A CA 1.850 53.933 52.037 0.076 0.000 0.631 359 A CB -0.811 18.230 19.000 0.067 0.000 0.822 359 A HN 0.711 nan 8.150 nan 0.000 0.447 360 F N 0.001 120.083 119.950 0.221 0.000 2.075 360 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 360 F C 2.302 178.299 175.800 0.329 0.000 1.113 360 F CA 2.428 60.645 58.000 0.361 0.000 1.218 360 F CB -0.645 38.686 39.000 0.552 0.000 0.984 360 F HN 0.517 nan 8.300 nan 0.000 0.472 361 H N -0.293 118.951 119.070 0.291 0.000 2.352 361 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 361 H C 2.056 177.436 175.328 0.087 0.000 1.097 361 H CA 2.281 58.432 56.048 0.172 0.000 1.311 361 H CB -0.596 29.244 29.762 0.132 0.000 1.377 361 H HN 0.313 nan 8.280 nan 0.000 0.504 362 L N 0.465 121.676 121.223 -0.019 0.000 2.046 362 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 362 L C 2.472 179.347 176.870 0.009 0.000 1.077 362 L CA 1.987 56.826 54.840 -0.000 0.000 0.747 362 L CB -1.422 40.701 42.059 0.106 0.000 0.896 362 L HN 0.455 nan 8.230 nan 0.000 0.432 363 A N -0.905 121.895 122.820 -0.035 0.000 1.873 363 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 363 A C 2.248 179.769 177.584 -0.104 0.000 1.186 363 A CA 1.804 53.808 52.037 -0.054 0.000 0.616 363 A CB -0.962 18.017 19.000 -0.035 0.000 0.823 363 A HN 0.446 nan 8.150 nan 0.000 0.442 364 L N -1.868 119.224 121.223 -0.218 0.000 2.046 364 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 364 L C 2.305 179.128 176.870 -0.079 0.000 1.077 364 L CA 2.067 56.777 54.840 -0.217 0.000 0.747 364 L CB -0.722 41.127 42.059 -0.351 0.000 0.896 364 L HN 0.506 nan 8.230 nan 0.000 0.432 365 Y N -0.027 120.117 120.300 -0.259 0.000 2.181 365 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 365 Y C 2.461 178.304 175.900 -0.095 0.000 1.146 365 Y CA 2.104 60.072 58.100 -0.219 0.000 1.164 365 Y CB -0.770 37.444 38.460 -0.411 0.000 0.982 365 Y HN 0.196 nan 8.280 nan 0.000 0.515 366 T N -0.662 113.847 114.554 -0.076 0.000 2.746 366 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 366 T C 2.045 176.693 174.700 -0.087 0.000 1.039 366 T CA 1.756 63.814 62.100 -0.070 0.000 1.142 366 T CB -0.581 68.360 68.868 0.121 0.000 0.866 366 T HN 0.172 nan 8.240 nan 0.000 0.444 367 V N 1.439 121.312 119.914 -0.068 0.000 2.426 367 V HA -0.034 4.086 4.120 -0.000 0.000 0.242 367 V C 2.786 178.836 176.094 -0.074 0.000 1.036 367 V CA 1.912 64.173 62.300 -0.064 0.000 1.044 367 V CB -0.551 31.235 31.823 -0.062 0.000 0.688 367 V HN 0.684 nan 8.190 nan 0.000 0.462 368 T N -3.846 110.665 114.554 -0.072 0.000 2.971 368 T HA 0.360 4.710 4.350 -0.000 0.000 0.252 368 T C 1.574 176.248 174.700 -0.044 0.000 1.022 368 T CA 1.154 63.225 62.100 -0.049 0.000 0.980 368 T CB 1.019 69.870 68.868 -0.028 0.000 1.044 368 T HN 0.927 nan 8.240 nan 0.000 0.501 369 G N 1.240 109.997 108.800 -0.071 0.000 2.199 369 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 369 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 369 G C 0.068 175.060 174.900 0.153 0.000 0.982 369 G CA 0.303 45.367 45.100 -0.061 0.000 0.632 369 G HN 0.708 nan 8.290 nan 0.000 0.529 370 Q N 0.151 120.030 119.800 0.130 0.000 2.544 370 Q HA 0.694 5.034 4.340 -0.000 0.000 0.194 370 Q C 0.470 176.617 176.000 0.245 0.000 1.104 370 Q CA 0.437 56.339 55.803 0.164 0.000 1.131 370 Q CB 0.660 29.463 28.738 0.107 0.000 1.210 370 Q HN 0.282 nan 8.270 nan 0.000 0.639 371 S N -1.390 114.462 115.700 0.254 0.000 2.810 371 S HA 0.286 4.756 4.470 -0.000 0.000 0.315 371 S C -1.609 173.273 174.600 0.470 0.000 1.138 371 S CA -0.823 57.628 58.200 0.418 0.000 0.889 371 S CB 0.645 64.038 63.200 0.321 0.000 1.236 371 S HN 0.609 nan 8.310 nan 0.000 0.548 372 W N 5.593 127.083 121.300 0.317 0.000 2.715 372 W HA 0.074 4.734 4.660 0.000 0.000 0.351 372 W C -2.513 174.063 176.519 0.095 0.000 1.406 372 W CA -0.952 56.494 57.345 0.168 0.000 1.354 372 W CB -0.009 29.425 29.460 -0.044 0.000 1.453 372 W HN 0.329 nan 8.180 nan 0.000 0.572 373 P HA -0.076 nan 4.420 nan 0.000 0.272 373 P C 0.415 177.534 177.300 -0.301 0.000 1.223 373 P CA 0.342 63.352 63.100 -0.149 0.000 0.784 373 P CB 1.020 32.669 31.700 -0.085 0.000 0.923 374 E N 2.157 122.266 120.200 -0.152 0.000 2.118 374 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 374 E C 1.874 178.363 176.600 -0.185 0.000 0.992 374 E CA 2.299 58.617 56.400 -0.137 0.000 0.804 374 E CB -0.770 28.893 29.700 -0.062 0.000 0.741 374 E HN 0.491 nan 8.360 nan 0.000 0.458 375 S N -0.020 115.580 115.700 -0.167 0.000 2.359 375 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 375 S C 2.171 176.575 174.600 -0.327 0.000 1.035 375 S CA 1.400 59.517 58.200 -0.137 0.000 1.018 375 S CB -0.778 62.438 63.200 0.026 0.000 0.876 375 S HN 0.357 nan 8.310 nan 0.000 0.448 376 L N 0.744 121.600 121.223 -0.612 0.000 2.131 376 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 376 L C 2.597 179.010 176.870 -0.760 0.000 1.092 376 L CA 1.093 55.334 54.840 -0.997 0.000 0.759 376 L CB -0.586 40.498 42.059 -1.626 0.000 0.903 376 L HN 0.347 nan 8.230 nan 0.000 0.435 377 I N -0.550 119.654 120.570 -0.611 0.000 2.163 377 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 377 I C 2.764 178.806 176.117 -0.126 0.000 1.085 377 I CA 1.398 62.588 61.300 -0.183 0.000 1.347 377 I CB -0.339 37.611 38.000 -0.083 0.000 1.044 377 I HN 0.201 nan 8.210 nan 0.000 0.408 378 R N 0.595 121.000 120.500 -0.159 0.000 2.081 378 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 378 R C 2.384 178.608 176.300 -0.126 0.000 1.131 378 R CA 1.451 57.487 56.100 -0.106 0.000 0.960 378 R CB -0.286 29.965 30.300 -0.081 0.000 0.856 378 R HN 0.309 nan 8.270 nan 0.000 0.436 379 K N 0.280 120.548 120.400 -0.220 0.000 2.002 379 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 379 K C 1.996 178.456 176.600 -0.233 0.000 1.048 379 K CA 2.116 58.243 56.287 -0.267 0.000 0.930 379 K CB -0.055 32.158 32.500 -0.478 0.000 0.714 379 K HN 0.277 nan 8.250 nan 0.000 0.438 380 T N -3.657 110.749 114.554 -0.246 0.000 2.978 380 T HA 0.156 4.506 4.350 -0.000 0.000 0.262 380 T C 1.557 176.069 174.700 -0.315 0.000 1.063 380 T CA 0.871 62.847 62.100 -0.207 0.000 1.140 380 T CB 0.035 68.792 68.868 -0.185 0.000 0.886 380 T HN 0.469 nan 8.240 nan 0.000 0.470 381 G N 0.619 109.334 108.800 -0.142 0.000 2.199 381 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 381 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 381 G C -0.193 174.760 174.900 0.089 0.000 0.982 381 G CA 0.085 45.154 45.100 -0.052 0.000 0.632 381 G HN 0.589 nan 8.290 nan 0.000 0.529 382 Y N 2.963 123.352 120.300 0.149 0.000 2.486 382 Y HA 0.477 5.027 4.550 -0.000 0.000 0.348 382 Y C 1.520 177.550 175.900 0.216 0.000 1.000 382 Y CA -0.631 57.548 58.100 0.131 0.000 1.253 382 Y CB -0.051 38.454 38.460 0.076 0.000 1.140 382 Y HN 0.303 nan 8.280 nan 0.000 0.526 383 T N 0.058 114.762 114.554 0.249 0.000 2.898 383 T HA 0.125 4.475 4.350 -0.000 0.000 0.301 383 T C 1.259 175.988 174.700 0.048 0.000 1.049 383 T CA -0.810 61.393 62.100 0.171 0.000 1.095 383 T CB 1.034 69.951 68.868 0.081 0.000 0.976 383 T HN 0.567 nan 8.240 nan 0.000 0.539 384 L N 0.855 122.104 121.223 0.042 0.000 2.043 384 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 384 L C 2.593 179.337 176.870 -0.211 0.000 1.075 384 L CA 2.123 56.852 54.840 -0.186 0.000 0.752 384 L CB -1.178 40.796 42.059 -0.142 0.000 0.891 384 L HN 0.944 nan 8.230 nan 0.000 0.432 385 E N -0.372 119.759 120.200 -0.116 0.000 2.118 385 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 385 E C 2.293 178.822 176.600 -0.119 0.000 0.992 385 E CA 1.600 57.937 56.400 -0.105 0.000 0.804 385 E CB -0.401 29.265 29.700 -0.057 0.000 0.741 385 E HN 0.728 nan 8.360 nan 0.000 0.458 386 S N -0.488 115.146 115.700 -0.110 0.000 2.402 386 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 386 S C 2.001 176.458 174.600 -0.238 0.000 1.021 386 S CA 0.966 59.089 58.200 -0.127 0.000 0.974 386 S CB -0.407 62.757 63.200 -0.061 0.000 0.800 386 S HN 0.348 nan 8.310 nan 0.000 0.484 387 L N 1.071 122.100 121.223 -0.323 0.000 2.395 387 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 387 L C 2.620 179.293 176.870 -0.327 0.000 1.130 387 L CA 0.718 55.303 54.840 -0.425 0.000 0.826 387 L CB -0.395 41.308 42.059 -0.594 0.000 0.941 387 L HN 0.380 nan 8.230 nan 0.000 0.451 388 K N 1.040 121.294 120.400 -0.244 0.000 2.015 388 K HA -0.240 4.080 4.320 -0.000 0.000 0.220 388 K C -0.532 175.979 176.600 -0.148 0.000 1.055 388 K CA 2.219 58.399 56.287 -0.179 0.000 0.951 388 K CB -0.971 31.450 32.500 -0.131 0.000 0.725 388 K HN 0.097 nan 8.250 nan 0.000 0.449 389 P HA -0.244 nan 4.420 nan 0.000 0.214 389 P C 1.700 178.928 177.300 -0.120 0.000 1.169 389 P CA 1.595 64.661 63.100 -0.056 0.000 0.908 389 P CB -0.238 31.472 31.700 0.016 0.000 0.791 390 C N -1.072 117.990 119.300 -0.396 0.000 2.413 390 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 390 C C 2.552 177.342 174.990 -0.333 0.000 1.236 390 C CA 0.725 59.240 59.018 -0.837 0.000 1.735 390 C CB -1.967 25.040 27.740 -1.222 0.000 2.031 390 C HN 0.110 nan 8.230 nan 0.000 0.474 391 L N 0.750 121.821 121.223 -0.253 0.000 2.187 391 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 391 L C 2.335 179.199 176.870 -0.010 0.000 1.100 391 L CA 1.963 56.733 54.840 -0.116 0.000 0.765 391 L CB -0.719 41.254 42.059 -0.144 0.000 0.904 391 L HN 0.321 nan 8.230 nan 0.000 0.437 392 M N -1.224 118.360 119.600 -0.026 0.000 2.132 392 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 392 M C 1.828 178.185 176.300 0.095 0.000 1.065 392 M CA 1.387 56.710 55.300 0.038 0.000 1.122 392 M CB -1.095 31.511 32.600 0.011 0.000 1.365 392 M HN 0.221 nan 8.290 nan 0.000 0.411 393 D N 0.301 120.742 120.400 0.069 0.000 2.123 393 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 393 D C 1.990 178.410 176.300 0.201 0.000 0.976 393 D CA 0.764 54.815 54.000 0.085 0.000 0.831 393 D CB -0.323 40.485 40.800 0.014 0.000 0.974 393 D HN 0.148 nan 8.370 nan 0.000 0.469 394 L N 0.706 122.079 121.223 0.249 0.000 2.046 394 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 394 L C 2.154 179.154 176.870 0.217 0.000 1.077 394 L CA 1.775 56.762 54.840 0.245 0.000 0.747 394 L CB -0.788 41.327 42.059 0.093 0.000 0.896 394 L HN 0.211 nan 8.230 nan 0.000 0.432 395 H N -1.304 117.844 119.070 0.131 0.000 2.387 395 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 395 H C 1.871 177.284 175.328 0.142 0.000 1.099 395 H CA 1.590 57.736 56.048 0.163 0.000 1.315 395 H CB 0.469 30.300 29.762 0.115 0.000 1.380 395 H HN 0.436 nan 8.280 nan 0.000 0.513 396 Q N -0.120 119.728 119.800 0.080 0.000 2.079 396 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 396 Q C 2.346 178.362 176.000 0.026 0.000 0.974 396 Q CA 1.589 57.398 55.803 0.011 0.000 0.840 396 Q CB -0.532 28.239 28.738 0.054 0.000 0.898 396 Q HN 0.498 nan 8.270 nan 0.000 0.430 397 T N 1.076 115.685 114.554 0.092 0.000 2.746 397 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 397 T C 1.596 176.341 174.700 0.076 0.000 1.039 397 T CA 1.291 63.437 62.100 0.077 0.000 1.142 397 T CB -0.444 68.500 68.868 0.125 0.000 0.866 397 T HN 0.238 nan 8.240 nan 0.000 0.444 398 Y N 1.872 122.128 120.300 -0.074 0.000 2.128 398 Y HA -0.050 4.500 4.550 -0.000 0.000 0.284 398 Y C 2.025 177.896 175.900 -0.047 0.000 1.154 398 Y CA 0.649 58.716 58.100 -0.055 0.000 1.149 398 Y CB -0.941 37.497 38.460 -0.037 0.000 0.976 398 Y HN 0.169 nan 8.280 nan 0.000 0.505 399 L N -0.006 121.154 121.223 -0.105 0.000 1.994 399 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 399 L C 2.217 179.053 176.870 -0.056 0.000 1.071 399 L CA 1.830 56.553 54.840 -0.194 0.000 0.745 399 L CB -0.445 41.468 42.059 -0.244 0.000 0.892 399 L HN 0.010 nan 8.230 nan 0.000 0.431 400 K N -0.106 120.293 120.400 -0.002 0.000 2.505 400 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 400 K C 1.935 178.588 176.600 0.088 0.000 1.025 400 K CA 0.431 56.743 56.287 0.042 0.000 1.086 400 K CB 0.063 32.597 32.500 0.057 0.000 0.840 400 K HN 0.241 nan 8.250 nan 0.000 0.514 401 A N 2.699 125.580 122.820 0.101 0.000 1.927 401 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 401 A C -0.551 177.132 177.584 0.164 0.000 1.185 401 A CA 1.420 53.542 52.037 0.143 0.000 0.639 401 A CB -1.277 17.872 19.000 0.249 0.000 0.820 401 A HN 0.189 nan 8.150 nan 0.000 0.451 402 P HA -0.027 nan 4.420 nan 0.000 0.229 402 P C 1.023 178.385 177.300 0.104 0.000 1.160 402 P CA 0.997 64.165 63.100 0.113 0.000 0.777 402 P CB 0.088 31.835 31.700 0.078 0.000 0.814 403 Q N -2.196 117.668 119.800 0.106 0.000 2.354 403 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 403 Q C 0.940 177.007 176.000 0.111 0.000 0.933 403 Q CA 0.251 56.106 55.803 0.088 0.000 0.901 403 Q CB -0.715 28.063 28.738 0.067 0.000 1.007 403 Q HN 0.423 nan 8.270 nan 0.000 0.495 404 H N -0.373 118.726 119.070 0.049 0.000 3.038 404 H HA 0.006 4.562 4.556 -0.000 0.000 0.338 404 H C 0.748 176.106 175.328 0.049 0.000 1.041 404 H CA 0.545 56.623 56.048 0.049 0.000 1.394 404 H CB 1.061 30.858 29.762 0.058 0.000 1.357 404 H HN 0.283 nan 8.280 nan 0.000 0.600 405 A N 4.537 127.127 122.820 -0.383 0.000 2.070 405 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 405 A C 0.856 178.391 177.584 -0.081 0.000 1.159 405 A CA 0.882 52.795 52.037 -0.206 0.000 0.656 405 A CB 0.093 18.954 19.000 -0.231 0.000 0.800 405 A HN 0.644 nan 8.150 nan 0.000 0.453 406 Q N -0.229 119.570 119.800 -0.002 0.000 2.325 406 Q HA 0.458 4.798 4.340 -0.000 0.000 0.262 406 Q C -0.122 176.033 176.000 0.259 0.000 0.968 406 Q CA -0.014 55.906 55.803 0.194 0.000 0.877 406 Q CB 1.545 30.454 28.738 0.286 0.000 1.253 406 Q HN 0.316 nan 8.270 nan 0.000 0.448 407 Q N 0.678 120.580 119.800 0.170 0.000 2.112 407 Q HA 0.249 4.589 4.340 -0.000 0.000 0.222 407 Q C 0.328 176.413 176.000 0.143 0.000 0.798 407 Q CA 0.033 55.931 55.803 0.158 0.000 1.060 407 Q CB 1.093 29.905 28.738 0.124 0.000 1.184 407 Q HN 0.520 nan 8.270 nan 0.000 0.475 408 S N 0.503 116.285 115.700 0.138 0.000 2.371 408 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 408 S C 1.886 176.568 174.600 0.137 0.000 1.029 408 S CA 0.599 58.869 58.200 0.117 0.000 0.978 408 S CB 0.134 63.394 63.200 0.100 0.000 0.833 408 S HN 0.339 nan 8.310 nan 0.000 0.466 409 I N 1.159 121.831 120.570 0.171 0.000 2.179 409 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 409 I C 2.690 179.044 176.117 0.394 0.000 1.088 409 I CA 1.131 62.594 61.300 0.270 0.000 1.357 409 I CB -0.279 37.840 38.000 0.198 0.000 1.051 409 I HN 0.166 nan 8.210 nan 0.000 0.409 410 R N 0.461 121.169 120.500 0.347 0.000 2.091 410 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 410 R C 2.274 178.673 176.300 0.164 0.000 1.136 410 R CA 1.308 57.586 56.100 0.297 0.000 0.959 410 R CB -0.203 30.244 30.300 0.246 0.000 0.856 410 R HN 0.354 nan 8.270 nan 0.000 0.437 411 E N 0.631 120.915 120.200 0.140 0.000 2.051 411 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 411 E C 1.810 178.454 176.600 0.073 0.000 0.991 411 E CA 1.127 57.581 56.400 0.089 0.000 0.799 411 E CB -0.195 29.551 29.700 0.076 0.000 0.748 411 E HN 0.287 nan 8.360 nan 0.000 0.449 412 K N -0.047 120.402 120.400 0.081 0.000 2.063 412 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 412 K C 1.454 177.998 176.600 -0.093 0.000 1.048 412 K CA 1.339 57.621 56.287 -0.008 0.000 0.928 412 K CB -0.180 32.297 32.500 -0.038 0.000 0.713 412 K HN 0.119 nan 8.250 nan 0.000 0.442 413 Y N 0.442 120.721 120.300 -0.034 0.000 2.461 413 Y HA 0.156 4.706 4.550 -0.000 0.000 0.277 413 Y C 1.442 177.282 175.900 -0.100 0.000 1.182 413 Y CA 0.072 58.104 58.100 -0.115 0.000 1.276 413 Y CB 0.550 38.841 38.460 -0.281 0.000 1.087 413 Y HN 0.000 nan 8.280 nan 0.000 0.519 414 K N 0.304 120.736 120.400 0.054 0.000 2.228 414 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 414 K C 0.777 177.397 176.600 0.035 0.000 1.051 414 K CA 0.113 56.415 56.287 0.025 0.000 0.960 414 K CB 0.008 32.522 32.500 0.023 0.000 0.743 414 K HN 0.264 nan 8.250 nan 0.000 0.458 415 N N 0.837 119.566 118.700 0.048 0.000 2.395 415 N HA -0.088 4.652 4.740 -0.000 0.000 0.246 415 N C 0.875 176.385 175.510 -0.000 0.000 1.246 415 N CA 0.167 53.230 53.050 0.021 0.000 0.879 415 N CB 0.892 39.390 38.487 0.018 0.000 1.098 415 N HN 0.072 nan 8.380 nan 0.000 0.444 416 S N 3.282 118.958 115.700 -0.040 0.000 2.400 416 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 416 S C 1.751 176.242 174.600 -0.183 0.000 1.025 416 S CA 1.126 59.284 58.200 -0.070 0.000 0.993 416 S CB -0.176 62.988 63.200 -0.060 0.000 0.808 416 S HN 0.756 nan 8.310 nan 0.000 0.478 417 K N 0.721 120.985 120.400 -0.227 0.000 2.032 417 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 417 K C 0.874 177.158 176.600 -0.527 0.000 1.048 417 K CA 1.476 57.525 56.287 -0.397 0.000 0.927 417 K CB -0.357 31.877 32.500 -0.444 0.000 0.712 417 K HN 0.469 nan 8.250 nan 0.000 0.441 418 Y N 1.080 121.248 120.300 -0.220 0.000 2.547 418 Y HA 0.071 4.621 4.550 -0.000 0.000 0.325 418 Y C -0.177 175.725 175.900 0.004 0.000 1.165 418 Y CA 0.306 58.350 58.100 -0.094 0.000 1.300 418 Y CB -0.499 37.945 38.460 -0.028 0.000 1.126 418 Y HN 0.230 nan 8.280 nan 0.000 0.513 419 H N -1.636 117.497 119.070 0.105 0.000 2.921 419 H HA -0.204 4.352 4.556 -0.000 0.000 0.281 419 H C 1.720 177.078 175.328 0.049 0.000 1.165 419 H CA 0.755 56.838 56.048 0.059 0.000 1.151 419 H CB -1.551 28.241 29.762 0.051 0.000 1.311 419 H HN 0.600 nan 8.280 nan 0.000 0.361 420 G N -0.000 108.872 108.800 0.121 0.000 2.321 420 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 420 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 420 G C 1.299 176.207 174.900 0.014 0.000 1.018 420 G CA 1.583 46.719 45.100 0.059 0.000 0.855 420 G HN 0.921 nan 8.290 nan 0.000 0.507 421 V N -1.688 118.236 119.914 0.017 0.000 2.568 421 V HA -0.122 3.998 4.120 -0.000 0.000 0.253 421 V C 2.661 178.582 176.094 -0.288 0.000 1.072 421 V CA 2.605 64.857 62.300 -0.080 0.000 1.084 421 V CB -0.749 31.048 31.823 -0.043 0.000 0.676 421 V HN 1.251 nan 8.190 nan 0.000 0.469 422 S N 0.092 115.503 115.700 -0.482 0.000 2.607 422 S HA 0.185 4.655 4.470 -0.000 0.000 0.224 422 S C 1.478 175.973 174.600 -0.175 0.000 0.969 422 S CA 0.942 58.750 58.200 -0.652 0.000 0.927 422 S CB -0.571 62.197 63.200 -0.721 0.000 0.772 422 S HN 0.647 nan 8.310 nan 0.000 0.533 423 L N 0.333 121.503 121.223 -0.088 0.000 2.693 423 L HA 0.425 4.765 4.340 -0.000 0.000 0.235 423 L C 0.073 176.948 176.870 0.008 0.000 1.127 423 L CA -0.166 54.663 54.840 -0.018 0.000 0.914 423 L CB -0.101 41.952 42.059 -0.010 0.000 1.193 423 L HN 0.223 nan 8.230 nan 0.000 0.502 424 L N 1.124 122.363 121.223 0.026 0.000 2.410 424 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 424 L C 0.039 176.952 176.870 0.072 0.000 1.144 424 L CA -0.065 54.810 54.840 0.059 0.000 0.863 424 L CB 0.176 42.289 42.059 0.091 0.000 1.140 424 L HN 0.163 nan 8.230 nan 0.000 0.463 425 N N 4.966 123.666 118.700 -0.001 0.000 2.475 425 N HA 0.133 4.873 4.740 -0.000 0.000 0.267 425 N C -2.250 173.164 175.510 -0.161 0.000 1.169 425 N CA -0.967 52.034 53.050 -0.083 0.000 0.947 425 N CB 0.319 38.766 38.487 -0.067 0.000 1.061 425 N HN 0.401 nan 8.380 nan 0.000 0.466 426 P HA 0.088 nan 4.420 nan 0.000 0.267 426 P C -2.567 174.620 177.300 -0.189 0.000 1.200 426 P CA -0.835 61.883 63.100 -0.636 0.000 0.772 426 P CB -0.094 30.926 31.700 -1.134 0.000 0.855 427 P HA 0.099 nan 4.420 nan 0.000 0.275 427 P C 0.950 178.372 177.300 0.204 0.000 1.228 427 P CA -0.164 62.982 63.100 0.078 0.000 0.786 427 P CB 0.513 32.265 31.700 0.086 0.000 0.927 428 E N 1.013 121.284 120.200 0.117 0.000 2.107 428 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 428 E C 0.189 176.924 176.600 0.224 0.000 0.982 428 E CA 0.711 57.194 56.400 0.138 0.000 0.809 428 E CB -0.213 29.522 29.700 0.058 0.000 0.756 428 E HN 0.497 nan 8.360 nan 0.000 0.459 429 T N -2.273 112.362 114.554 0.135 0.000 2.908 429 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 429 T C 0.505 175.204 174.700 -0.001 0.000 1.034 429 T CA -0.941 61.192 62.100 0.055 0.000 1.010 429 T CB 1.706 70.603 68.868 0.048 0.000 1.068 429 T HN 0.132 nan 8.240 nan 0.000 0.481 430 L N 1.281 122.425 121.223 -0.132 0.000 2.640 430 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 430 L C 1.058 177.872 176.870 -0.094 0.000 1.123 430 L CA -0.126 54.640 54.840 -0.124 0.000 0.900 430 L CB -0.367 41.515 42.059 -0.295 0.000 1.146 430 L HN 0.885 nan 8.230 nan 0.000 0.484 431 N N 1.382 120.067 118.700 -0.026 0.000 2.714 431 N HA -0.210 4.530 4.740 -0.000 0.000 0.252 431 N C -0.607 174.866 175.510 -0.061 0.000 1.014 431 N CA 0.736 53.776 53.050 -0.016 0.000 0.735 431 N CB -1.068 37.444 38.487 0.042 0.000 0.924 431 N HN 0.294 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.178 121.223 -0.075 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502