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 2c5v_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 0.000 176.103 176.094 0.015 0.000 1.182 175 V CA 0.000 62.167 62.300 -0.221 0.000 1.235 175 V CB 0.000 31.654 31.823 -0.282 0.000 1.184 176 P HA -0.257 nan 4.420 nan 0.000 0.271 176 P C 0.456 177.699 177.300 -0.094 0.000 1.272 176 P CA 1.703 64.846 63.100 0.070 0.000 1.296 176 P CB 0.288 32.166 31.700 0.297 0.000 0.698 177 D N -3.578 116.554 120.400 -0.446 0.000 2.856 177 D HA 0.063 4.703 4.640 -0.000 0.000 0.283 177 D C 2.027 178.058 176.300 -0.447 0.000 1.051 177 D CA 1.011 54.663 54.000 -0.580 0.000 0.965 177 D CB -0.651 39.568 40.800 -0.967 0.000 1.201 177 D HN 0.404 nan 8.370 nan 0.000 0.474 178 Y N 0.248 120.564 120.300 0.027 0.000 2.314 178 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 178 Y C 2.206 178.095 175.900 -0.018 0.000 1.119 178 Y CA 0.604 58.690 58.100 -0.024 0.000 1.179 178 Y CB -0.973 37.434 38.460 -0.088 0.000 1.025 178 Y HN 0.043 nan 8.280 nan 0.000 0.541 179 H N 0.955 120.154 119.070 0.214 0.000 1.906 179 H HA -0.365 4.191 4.556 -0.000 0.000 0.189 179 H C 2.024 177.458 175.328 0.177 0.000 1.175 179 H CA 2.478 58.629 56.048 0.172 0.000 1.602 179 H CB -0.728 29.103 29.762 0.115 0.000 1.921 179 H HN 0.510 nan 8.280 nan 0.000 0.801 180 E N 0.053 120.385 120.200 0.220 0.000 2.068 180 E HA -0.225 4.125 4.350 -0.000 0.000 0.207 180 E C 1.981 178.694 176.600 0.190 0.000 1.032 180 E CA 1.706 58.207 56.400 0.168 0.000 0.839 180 E CB -0.052 29.705 29.700 0.095 0.000 0.758 180 E HN 0.449 nan 8.360 nan 0.000 0.457 181 D N 0.205 120.698 120.400 0.155 0.000 2.127 181 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 181 D C 2.011 178.414 176.300 0.172 0.000 1.000 181 D CA 1.166 55.257 54.000 0.152 0.000 0.839 181 D CB -0.418 40.475 40.800 0.155 0.000 0.955 181 D HN 0.256 nan 8.370 nan 0.000 0.446 182 I N 0.391 121.046 120.570 0.141 0.000 2.163 182 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 182 I C 2.530 178.723 176.117 0.127 0.000 1.085 182 I CA 1.225 62.591 61.300 0.109 0.000 1.347 182 I CB -0.358 37.628 38.000 -0.024 0.000 1.044 182 I HN 0.200 nan 8.210 nan 0.000 0.408 183 H N 0.947 120.059 119.070 0.071 0.000 2.319 183 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 183 H C 2.140 177.543 175.328 0.125 0.000 1.092 183 H CA 2.249 58.344 56.048 0.078 0.000 1.302 183 H CB -0.162 29.684 29.762 0.140 0.000 1.373 183 H HN 0.213 nan 8.280 nan 0.000 0.497 184 T N 0.616 115.384 114.554 0.357 0.000 2.746 184 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 184 T C 1.720 176.535 174.700 0.192 0.000 1.039 184 T CA 1.532 63.805 62.100 0.289 0.000 1.142 184 T CB -0.596 68.415 68.868 0.239 0.000 0.866 184 T HN 0.400 nan 8.240 nan 0.000 0.444 185 Y N 1.530 121.860 120.300 0.050 0.000 2.220 185 Y HA 0.068 4.618 4.550 -0.000 0.000 0.291 185 Y C 1.982 177.883 175.900 0.002 0.000 1.129 185 Y CA 0.687 58.800 58.100 0.022 0.000 1.161 185 Y CB -0.625 37.837 38.460 0.003 0.000 0.997 185 Y HN 0.132 nan 8.280 nan 0.000 0.522 186 L N -0.457 120.672 121.223 -0.158 0.000 2.079 186 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 186 L C 2.687 179.555 176.870 -0.002 0.000 1.081 186 L CA 1.164 55.864 54.840 -0.233 0.000 0.752 186 L CB -0.499 41.296 42.059 -0.440 0.000 0.896 186 L HN 0.087 nan 8.230 nan 0.000 0.433 187 R N 0.196 120.719 120.500 0.039 0.000 2.091 187 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 187 R C 2.063 178.393 176.300 0.049 0.000 1.136 187 R CA 1.337 57.500 56.100 0.104 0.000 0.959 187 R CB -0.490 29.859 30.300 0.082 0.000 0.856 187 R HN 0.462 nan 8.270 nan 0.000 0.437 188 E N -0.435 119.769 120.200 0.007 0.000 2.085 188 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 188 E C 1.851 178.401 176.600 -0.084 0.000 0.994 188 E CA 1.127 57.519 56.400 -0.014 0.000 0.801 188 E CB 0.095 29.814 29.700 0.032 0.000 0.743 188 E HN 0.082 nan 8.360 nan 0.000 0.453 189 M N 0.482 119.953 119.600 -0.215 0.000 2.156 189 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 189 M C 2.147 178.405 176.300 -0.071 0.000 1.067 189 M CA 1.433 56.608 55.300 -0.208 0.000 1.131 189 M CB -1.091 31.287 32.600 -0.371 0.000 1.368 189 M HN 0.199 nan 8.290 nan 0.000 0.416 190 E N 0.028 120.221 120.200 -0.011 0.000 2.160 190 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 190 E C 1.878 178.490 176.600 0.020 0.000 0.991 190 E CA 1.553 57.975 56.400 0.037 0.000 0.810 190 E CB -0.540 29.214 29.700 0.091 0.000 0.742 190 E HN 0.239 nan 8.360 nan 0.000 0.466 191 V N 1.449 121.373 119.914 0.016 0.000 2.295 191 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 191 V C 2.279 178.378 176.094 0.010 0.000 1.049 191 V CA 2.442 64.753 62.300 0.018 0.000 1.024 191 V CB -0.405 31.433 31.823 0.025 0.000 0.648 191 V HN 0.280 nan 8.190 nan 0.000 0.447 192 K N -1.358 119.041 120.400 -0.001 0.000 2.296 192 K HA -0.031 4.289 4.320 -0.000 0.000 0.200 192 K C 1.489 178.086 176.600 -0.005 0.000 1.048 192 K CA 0.967 57.252 56.287 -0.003 0.000 0.966 192 K CB -0.186 32.309 32.500 -0.007 0.000 0.754 192 K HN 0.363 nan 8.250 nan 0.000 0.466 193 C N 1.975 121.272 119.300 -0.005 0.000 2.353 193 C HA 0.221 4.681 4.460 -0.000 0.000 0.338 193 C C 0.143 175.142 174.990 0.015 0.000 1.343 193 C CA -0.688 58.331 59.018 0.001 0.000 1.760 193 C CB -1.200 26.539 27.740 -0.001 0.000 2.111 193 C HN 0.179 nan 8.230 nan 0.000 0.576 194 K N 1.871 122.279 120.400 0.014 0.000 2.213 194 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 194 K C -2.204 174.408 176.600 0.021 0.000 1.002 194 K CA -1.115 55.185 56.287 0.023 0.000 0.868 194 K CB 1.142 33.654 32.500 0.020 0.000 1.093 194 K HN 0.079 nan 8.250 nan 0.000 0.454 195 P HA -0.082 nan 4.420 nan 0.000 0.273 195 P C -0.936 176.398 177.300 0.056 0.000 1.237 195 P CA 0.027 63.153 63.100 0.043 0.000 0.813 195 P CB 0.410 32.176 31.700 0.112 0.000 0.930 196 K N -0.000 120.450 120.400 0.084 0.000 2.183 196 K HA 0.192 4.512 4.320 -0.000 0.000 0.274 196 K C 0.854 177.537 176.600 0.139 0.000 1.009 196 K CA -0.285 56.054 56.287 0.087 0.000 0.888 196 K CB 0.536 33.080 32.500 0.072 0.000 1.078 196 K HN 0.071 nan 8.250 nan 0.000 0.459 197 V N 1.921 121.866 119.914 0.053 0.000 2.343 197 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 197 V C 1.456 177.535 176.094 -0.024 0.000 1.051 197 V CA 1.847 64.150 62.300 0.004 0.000 1.036 197 V CB -0.625 31.165 31.823 -0.056 0.000 0.654 197 V HN 0.872 nan 8.190 nan 0.000 0.451 198 G N -0.759 108.040 108.800 -0.002 0.000 3.639 198 G HA2 0.129 4.089 3.960 -0.000 0.000 0.279 198 G HA3 0.129 4.089 3.960 -0.000 0.000 0.279 198 G C 0.777 175.683 174.900 0.009 0.000 1.312 198 G CA 0.201 45.281 45.100 -0.034 0.000 1.355 198 G HN 0.695 nan 8.290 nan 0.000 0.595 199 Y N -1.282 119.001 120.300 -0.028 0.000 2.365 199 Y HA 0.234 4.784 4.550 -0.000 0.000 0.293 199 Y C 2.115 178.003 175.900 -0.019 0.000 1.119 199 Y CA 0.640 58.725 58.100 -0.024 0.000 1.203 199 Y CB -0.038 38.411 38.460 -0.018 0.000 1.026 199 Y HN 0.198 nan 8.280 nan 0.000 0.549 200 M N 2.008 121.382 119.600 -0.377 0.000 2.447 200 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 200 M C 2.036 178.276 176.300 -0.100 0.000 1.095 200 M CA 1.292 56.417 55.300 -0.293 0.000 1.125 200 M CB -0.492 31.846 32.600 -0.435 0.000 1.389 200 M HN 0.462 nan 8.290 nan 0.000 0.459 201 K N -1.017 119.330 120.400 -0.089 0.000 2.296 201 K HA -0.089 4.231 4.320 -0.000 0.000 0.200 201 K C 1.238 177.829 176.600 -0.016 0.000 1.048 201 K CA 1.101 57.358 56.287 -0.050 0.000 0.966 201 K CB -0.122 32.345 32.500 -0.056 0.000 0.754 201 K HN 0.229 nan 8.250 nan 0.000 0.466 202 K N 0.791 121.195 120.400 0.008 0.000 2.358 202 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 202 K C -0.093 176.526 176.600 0.033 0.000 1.025 202 K CA -0.120 56.178 56.287 0.019 0.000 1.104 202 K CB 0.706 33.220 32.500 0.023 0.000 0.855 202 K HN 0.113 nan 8.250 nan 0.000 0.531 203 Q N 0.966 120.796 119.800 0.051 0.000 2.361 203 Q HA 0.098 4.438 4.340 -0.000 0.000 0.250 203 Q C -2.060 173.957 176.000 0.027 0.000 1.023 203 Q CA -1.599 54.236 55.803 0.055 0.000 0.915 203 Q CB 1.181 29.982 28.738 0.105 0.000 1.238 203 Q HN 0.012 nan 8.270 nan 0.000 0.451 204 P HA -0.188 nan 4.420 nan 0.000 0.214 204 P C 0.629 177.936 177.300 0.012 0.000 1.169 204 P CA 1.371 64.477 63.100 0.010 0.000 0.908 204 P CB 0.400 32.105 31.700 0.007 0.000 0.791 205 D N -1.795 118.617 120.400 0.020 0.000 2.360 205 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 205 D C 0.850 177.166 176.300 0.026 0.000 1.047 205 D CA -0.036 53.976 54.000 0.020 0.000 0.854 205 D CB 0.058 40.871 40.800 0.023 0.000 0.936 205 D HN 0.159 nan 8.370 nan 0.000 0.514 206 I N -4.481 116.109 120.570 0.035 0.000 3.457 206 I HA 0.659 4.829 4.170 -0.000 0.000 0.307 206 I C -0.858 175.273 176.117 0.024 0.000 1.138 206 I CA -0.610 60.713 61.300 0.039 0.000 0.974 206 I CB 2.321 40.362 38.000 0.068 0.000 1.324 206 I HN -0.347 nan 8.210 nan 0.000 0.485 207 T N 0.337 114.902 114.554 0.019 0.000 2.957 207 T HA 0.282 4.632 4.350 -0.000 0.000 0.336 207 T C 0.223 174.915 174.700 -0.012 0.000 1.462 207 T CA -0.470 61.625 62.100 -0.009 0.000 1.073 207 T CB 1.528 70.392 68.868 -0.007 0.000 1.319 207 T HN 0.835 nan 8.240 nan 0.000 0.485 208 N N 0.919 119.594 118.700 -0.042 0.000 2.094 208 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 208 N C 2.022 177.538 175.510 0.009 0.000 1.023 208 N CA 1.456 54.483 53.050 -0.038 0.000 0.857 208 N CB 0.022 38.477 38.487 -0.054 0.000 1.013 208 N HN 0.407 nan 8.380 nan 0.000 0.426 209 S N 0.829 116.533 115.700 0.006 0.000 2.351 209 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 209 S C 1.944 176.564 174.600 0.034 0.000 1.035 209 S CA 1.122 59.333 58.200 0.018 0.000 1.031 209 S CB -0.208 62.991 63.200 -0.001 0.000 0.928 209 S HN 0.208 nan 8.310 nan 0.000 0.433 210 M N 0.910 120.527 119.600 0.027 0.000 2.146 210 M HA -0.214 4.266 4.480 -0.000 0.000 0.256 210 M C 2.283 178.620 176.300 0.061 0.000 1.075 210 M CA 1.911 57.233 55.300 0.037 0.000 1.082 210 M CB -0.261 32.360 32.600 0.035 0.000 1.355 210 M HN 0.323 nan 8.290 nan 0.000 0.402 211 R N -0.197 120.346 120.500 0.073 0.000 2.062 211 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 211 R C 2.116 178.479 176.300 0.106 0.000 1.136 211 R CA 1.588 57.748 56.100 0.101 0.000 0.948 211 R CB -0.422 29.943 30.300 0.110 0.000 0.845 211 R HN 0.400 nan 8.270 nan 0.000 0.430 212 A N 1.320 124.199 122.820 0.099 0.000 1.903 212 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 212 A C 2.127 179.791 177.584 0.132 0.000 1.191 212 A CA 1.918 54.031 52.037 0.127 0.000 0.638 212 A CB -0.680 18.414 19.000 0.158 0.000 0.823 212 A HN 0.370 nan 8.150 nan 0.000 0.451 213 I N -0.843 119.789 120.570 0.104 0.000 2.194 213 I HA -0.257 3.913 4.170 -0.000 0.000 0.246 213 I C 2.364 178.566 176.117 0.142 0.000 1.093 213 I CA 1.516 62.876 61.300 0.100 0.000 1.355 213 I CB -0.409 37.622 38.000 0.051 0.000 1.046 213 I HN 0.486 nan 8.210 nan 0.000 0.413 214 L N -0.279 121.028 121.223 0.140 0.000 1.988 214 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 214 L C 2.477 179.515 176.870 0.280 0.000 1.071 214 L CA 1.723 56.687 54.840 0.207 0.000 0.744 214 L CB -0.715 41.443 42.059 0.163 0.000 0.893 214 L HN 0.014 nan 8.230 nan 0.000 0.433 215 V N 0.475 120.500 119.914 0.184 0.000 2.252 215 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 215 V C 2.419 178.599 176.094 0.142 0.000 1.056 215 V CA 2.297 64.678 62.300 0.135 0.000 1.022 215 V CB -0.877 30.988 31.823 0.070 0.000 0.641 215 V HN 0.705 nan 8.190 nan 0.000 0.445 216 D N -1.459 119.033 120.400 0.154 0.000 2.170 216 D HA -0.318 4.322 4.640 -0.000 0.000 0.193 216 D C 1.847 178.269 176.300 0.202 0.000 1.004 216 D CA 2.078 56.171 54.000 0.156 0.000 0.860 216 D CB -0.274 40.629 40.800 0.171 0.000 0.931 216 D HN 0.628 nan 8.370 nan 0.000 0.448 217 W N 0.523 121.859 121.300 0.060 0.000 2.402 217 W HA -0.020 4.640 4.660 -0.000 0.000 0.286 217 W C 1.607 178.169 176.519 0.072 0.000 1.221 217 W CA 0.885 58.269 57.345 0.065 0.000 1.257 217 W CB -0.247 29.252 29.460 0.065 0.000 1.120 217 W HN 0.055 nan 8.180 nan 0.000 0.551 218 L N -0.422 120.803 121.223 0.003 0.000 2.109 218 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 218 L C 2.390 179.157 176.870 -0.172 0.000 1.086 218 L CA 0.890 55.597 54.840 -0.222 0.000 0.760 218 L CB -1.131 40.911 42.059 -0.028 0.000 0.910 218 L HN -0.181 nan 8.230 nan 0.000 0.437 219 V N 0.267 120.146 119.914 -0.058 0.000 2.250 219 V HA -0.381 3.739 4.120 -0.000 0.000 0.253 219 V C 2.401 178.466 176.094 -0.050 0.000 1.065 219 V CA 2.202 64.487 62.300 -0.025 0.000 1.039 219 V CB -0.483 31.356 31.823 0.028 0.000 0.647 219 V HN 0.504 nan 8.190 nan 0.000 0.446 220 E N -0.603 119.552 120.200 -0.075 0.000 2.107 220 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 220 E C 2.220 178.751 176.600 -0.115 0.000 0.982 220 E CA 1.239 57.603 56.400 -0.060 0.000 0.809 220 E CB -0.143 29.552 29.700 -0.008 0.000 0.756 220 E HN 0.494 nan 8.360 nan 0.000 0.459 221 V N 1.072 120.812 119.914 -0.291 0.000 2.407 221 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 221 V C 2.344 178.403 176.094 -0.058 0.000 1.055 221 V CA 1.936 64.087 62.300 -0.249 0.000 1.049 221 V CB -1.030 30.458 31.823 -0.558 0.000 0.662 221 V HN 0.374 nan 8.190 nan 0.000 0.455 222 G N -0.375 108.380 108.800 -0.076 0.000 2.480 222 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 222 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 222 G C 1.495 176.414 174.900 0.032 0.000 1.200 222 G CA 0.834 45.935 45.100 0.002 0.000 0.782 222 G HN 0.491 nan 8.290 nan 0.000 0.554 223 E N 0.277 120.484 120.200 0.011 0.000 2.110 223 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 223 E C 2.367 178.966 176.600 -0.002 0.000 0.988 223 E CA 1.271 57.678 56.400 0.011 0.000 0.804 223 E CB -0.108 29.592 29.700 0.000 0.000 0.745 223 E HN 0.653 nan 8.360 nan 0.000 0.458 224 E N -0.029 120.168 120.200 -0.006 0.000 2.077 224 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 224 E C 0.976 177.468 176.600 -0.180 0.000 0.989 224 E CA 1.085 57.438 56.400 -0.078 0.000 0.800 224 E CB -0.112 29.557 29.700 -0.052 0.000 0.746 224 E HN 0.239 nan 8.360 nan 0.000 0.452 225 Y N 0.579 120.830 120.300 -0.082 0.000 2.524 225 Y HA 0.310 4.860 4.550 0.000 0.000 0.266 225 Y C -0.486 175.390 175.900 -0.041 0.000 1.180 225 Y CA -0.143 57.909 58.100 -0.081 0.000 1.244 225 Y CB 0.204 38.576 38.460 -0.147 0.000 1.125 225 Y HN -0.148 nan 8.280 nan 0.000 0.524 226 K N 1.155 121.593 120.400 0.064 0.000 4.856 226 K HA -0.190 4.130 4.320 -0.000 0.000 0.306 226 K C -1.207 175.435 176.600 0.069 0.000 0.895 226 K CA 0.365 56.679 56.287 0.046 0.000 0.963 226 K CB -1.709 30.801 32.500 0.017 0.000 1.737 226 K HN 0.319 nan 8.250 nan 0.000 0.424 227 L N 1.344 122.613 121.223 0.077 0.000 2.341 227 L HA 0.348 4.688 4.340 -0.000 0.000 0.267 227 L C 0.678 177.594 176.870 0.077 0.000 1.009 227 L CA -1.527 53.361 54.840 0.079 0.000 0.819 227 L CB 1.520 43.632 42.059 0.089 0.000 1.323 227 L HN 0.192 nan 8.230 nan 0.000 0.425 228 Q N 1.493 121.334 119.800 0.069 0.000 2.349 228 Q HA 0.008 4.348 4.340 -0.000 0.000 0.287 228 Q C 0.624 176.683 176.000 0.099 0.000 1.044 228 Q CA 0.178 56.025 55.803 0.073 0.000 0.918 228 Q CB 0.403 29.172 28.738 0.051 0.000 1.242 228 Q HN 0.480 nan 8.270 nan 0.000 0.405 229 N N 1.865 120.640 118.700 0.126 0.000 2.149 229 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 229 N C 1.415 177.027 175.510 0.169 0.000 1.019 229 N CA 1.222 54.377 53.050 0.175 0.000 0.857 229 N CB 0.111 38.724 38.487 0.211 0.000 0.997 229 N HN 0.582 nan 8.380 nan 0.000 0.426 230 E N 0.669 120.909 120.200 0.067 0.000 2.153 230 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 230 E C 1.530 178.177 176.600 0.077 0.000 0.988 230 E CA 1.244 57.660 56.400 0.026 0.000 0.811 230 E CB -0.218 29.477 29.700 -0.010 0.000 0.746 230 E HN 0.182 nan 8.360 nan 0.000 0.466 231 T N 1.251 115.850 114.554 0.075 0.000 2.759 231 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 231 T C 1.655 176.358 174.700 0.006 0.000 1.042 231 T CA 1.163 63.293 62.100 0.049 0.000 1.140 231 T CB -0.255 68.655 68.868 0.070 0.000 0.864 231 T HN 0.198 nan 8.240 nan 0.000 0.455 232 L N 0.078 121.332 121.223 0.053 0.000 2.027 232 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 232 L C 2.437 179.277 176.870 -0.049 0.000 1.074 232 L CA 1.949 56.792 54.840 0.005 0.000 0.745 232 L CB -0.489 41.595 42.059 0.042 0.000 0.898 232 L HN 0.321 nan 8.230 nan 0.000 0.433 233 H N -0.153 118.870 119.070 -0.077 0.000 2.387 233 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 233 H C 2.211 177.429 175.328 -0.183 0.000 1.099 233 H CA 1.889 57.880 56.048 -0.095 0.000 1.315 233 H CB -0.242 29.483 29.762 -0.062 0.000 1.380 233 H HN 0.274 nan 8.280 nan 0.000 0.513 234 L N -0.597 120.534 121.223 -0.153 0.000 2.044 234 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 234 L C 2.738 179.119 176.870 -0.816 0.000 1.075 234 L CA 0.850 55.395 54.840 -0.490 0.000 0.747 234 L CB -0.556 41.188 42.059 -0.525 0.000 0.903 234 L HN 0.320 nan 8.230 nan 0.000 0.435 235 A N -0.026 122.473 122.820 -0.536 0.000 1.873 235 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 235 A C 2.344 179.780 177.584 -0.248 0.000 1.193 235 A CA 2.309 54.105 52.037 -0.402 0.000 0.629 235 A CB -1.103 17.792 19.000 -0.175 0.000 0.826 235 A HN 0.190 nan 8.150 nan 0.000 0.447 236 V N 1.356 121.168 119.914 -0.169 0.000 2.332 236 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 236 V C 2.526 178.595 176.094 -0.041 0.000 1.055 236 V CA 2.278 64.532 62.300 -0.077 0.000 1.038 236 V CB -1.033 30.735 31.823 -0.091 0.000 0.651 236 V HN 0.810 nan 8.190 nan 0.000 0.450 237 N N -0.649 117.997 118.700 -0.089 0.000 2.142 237 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 237 N C 1.995 177.580 175.510 0.125 0.000 1.023 237 N CA 1.599 54.653 53.050 0.006 0.000 0.852 237 N CB -0.115 38.370 38.487 -0.004 0.000 0.998 237 N HN 0.486 nan 8.380 nan 0.000 0.424 238 Y N 1.845 122.111 120.300 -0.057 0.000 2.089 238 Y HA -0.079 4.471 4.550 0.000 0.000 0.282 238 Y C 2.616 178.488 175.900 -0.047 0.000 1.139 238 Y CA 0.374 58.429 58.100 -0.075 0.000 1.123 238 Y CB -1.136 37.252 38.460 -0.119 0.000 0.980 238 Y HN -0.001 nan 8.280 nan 0.000 0.493 239 I N 0.269 120.910 120.570 0.118 0.000 2.143 239 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 239 I C 1.937 178.083 176.117 0.050 0.000 1.068 239 I CA 1.977 63.322 61.300 0.075 0.000 1.326 239 I CB -0.499 37.541 38.000 0.066 0.000 1.028 239 I HN 0.171 nan 8.210 nan 0.000 0.412 240 D N 0.287 120.705 120.400 0.030 0.000 2.264 240 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 240 D C 2.340 178.500 176.300 -0.233 0.000 0.966 240 D CA 1.009 54.968 54.000 -0.067 0.000 0.864 240 D CB -0.055 40.802 40.800 0.094 0.000 0.933 240 D HN 0.408 nan 8.370 nan 0.000 0.499 241 R N -0.952 119.507 120.500 -0.068 0.000 2.128 241 R HA 0.078 4.418 4.340 -0.000 0.000 0.211 241 R C 2.071 178.332 176.300 -0.065 0.000 1.067 241 R CA 0.021 56.080 56.100 -0.069 0.000 1.010 241 R CB -0.193 30.110 30.300 0.004 0.000 0.922 241 R HN 0.109 nan 8.270 nan 0.000 0.457 242 F N 1.302 121.154 119.950 -0.163 0.000 2.234 242 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 242 F C 1.604 177.289 175.800 -0.192 0.000 1.087 242 F CA 1.206 59.115 58.000 -0.152 0.000 1.340 242 F CB 0.153 39.086 39.000 -0.111 0.000 1.031 242 F HN -0.098 nan 8.300 nan 0.000 0.500 243 L N -0.570 120.576 121.223 -0.127 0.000 2.554 243 L HA -0.052 4.288 4.340 -0.000 0.000 0.226 243 L C 1.898 178.458 176.870 -0.517 0.000 1.137 243 L CA 0.419 55.077 54.840 -0.303 0.000 0.863 243 L CB -0.462 41.411 42.059 -0.310 0.000 0.985 243 L HN 0.061 nan 8.230 nan 0.000 0.451 244 S N -0.886 114.507 115.700 -0.511 0.000 2.527 244 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 244 S C 1.485 175.962 174.600 -0.205 0.000 0.985 244 S CA 0.906 58.897 58.200 -0.348 0.000 0.921 244 S CB 0.155 63.211 63.200 -0.241 0.000 0.772 244 S HN 0.563 nan 8.310 nan 0.000 0.529 245 S N -0.375 115.167 115.700 -0.263 0.000 2.893 245 S HA 0.442 4.912 4.470 -0.000 0.000 0.258 245 S C -0.054 174.370 174.600 -0.293 0.000 1.034 245 S CA -0.560 57.505 58.200 -0.224 0.000 1.167 245 S CB 0.276 63.361 63.200 -0.191 0.000 1.137 245 S HN 0.109 nan 8.310 nan 0.000 0.650 246 M N 2.007 121.372 119.600 -0.393 0.000 2.267 246 M HA 0.485 4.965 4.480 -0.000 0.000 0.289 246 M C -0.922 175.234 176.300 -0.239 0.000 1.043 246 M CA -0.214 54.839 55.300 -0.411 0.000 0.928 246 M CB 1.765 33.847 32.600 -0.863 0.000 1.613 246 M HN -0.020 nan 8.290 nan 0.000 0.450 247 S N 1.920 117.541 115.700 -0.131 0.000 2.548 247 S HA 0.643 5.113 4.470 -0.000 0.000 0.277 247 S C -0.111 174.475 174.600 -0.024 0.000 1.315 247 S CA -0.539 57.630 58.200 -0.051 0.000 1.050 247 S CB 0.863 64.045 63.200 -0.029 0.000 0.918 247 S HN 0.499 nan 8.310 nan 0.000 0.497 248 V N 4.032 123.960 119.914 0.023 0.000 2.733 248 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 248 V C -0.850 175.280 176.094 0.061 0.000 1.084 248 V CA -0.820 61.519 62.300 0.063 0.000 0.905 248 V CB 1.836 33.733 31.823 0.125 0.000 1.010 248 V HN 0.596 nan 8.190 nan 0.000 0.424 249 L N 4.507 125.764 121.223 0.057 0.000 2.375 249 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 249 L C 1.872 178.775 176.870 0.055 0.000 1.107 249 L CA 0.136 55.005 54.840 0.048 0.000 0.806 249 L CB 0.986 43.070 42.059 0.041 0.000 1.146 249 L HN 0.815 nan 8.230 nan 0.000 0.447 250 R N 1.454 121.980 120.500 0.043 0.000 2.159 250 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 250 R C 1.290 177.615 176.300 0.043 0.000 1.131 250 R CA 1.426 57.550 56.100 0.039 0.000 0.982 250 R CB -0.663 29.650 30.300 0.023 0.000 0.868 250 R HN 0.761 nan 8.270 nan 0.000 0.453 251 G N 0.651 109.481 108.800 0.049 0.000 2.598 251 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.215 251 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.215 251 G C 1.163 176.150 174.900 0.145 0.000 1.131 251 G CA 0.044 45.185 45.100 0.068 0.000 0.785 251 G HN 0.139 nan 8.290 nan 0.000 0.539 252 K N -0.390 120.079 120.400 0.117 0.000 2.374 252 K HA 0.270 4.590 4.320 -0.000 0.000 0.202 252 K C 1.803 178.436 176.600 0.054 0.000 1.040 252 K CA -0.442 55.905 56.287 0.100 0.000 1.085 252 K CB 0.295 32.833 32.500 0.062 0.000 0.873 252 K HN 0.229 nan 8.250 nan 0.000 0.539 253 L N 2.225 123.494 121.223 0.077 0.000 2.042 253 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 253 L C 2.402 179.303 176.870 0.051 0.000 1.076 253 L CA 2.016 56.897 54.840 0.068 0.000 0.749 253 L CB -0.488 41.614 42.059 0.072 0.000 0.893 253 L HN 0.264 nan 8.230 nan 0.000 0.432 254 Q N -1.378 118.460 119.800 0.063 0.000 2.224 254 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 254 Q C 2.170 178.215 176.000 0.075 0.000 0.970 254 Q CA 1.614 57.442 55.803 0.042 0.000 0.865 254 Q CB -0.174 28.541 28.738 -0.039 0.000 0.922 254 Q HN 0.517 nan 8.270 nan 0.000 0.445 255 L N -0.416 120.739 121.223 -0.112 0.000 2.072 255 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 255 L C 2.051 178.771 176.870 -0.250 0.000 1.079 255 L CA 1.226 55.766 54.840 -0.500 0.000 0.752 255 L CB -0.410 41.052 42.059 -0.995 0.000 0.906 255 L HN 0.083 nan 8.230 nan 0.000 0.436 256 V N 0.302 120.106 119.914 -0.183 0.000 2.287 256 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 256 V C 2.620 178.629 176.094 -0.142 0.000 1.053 256 V CA 1.896 64.056 62.300 -0.232 0.000 1.027 256 V CB -1.677 30.050 31.823 -0.161 0.000 0.646 256 V HN 0.636 nan 8.190 nan 0.000 0.447 257 G N -0.659 108.144 108.800 0.005 0.000 2.418 257 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 257 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 257 G C 1.696 176.674 174.900 0.129 0.000 1.158 257 G CA 1.519 46.682 45.100 0.105 0.000 0.771 257 G HN 0.471 nan 8.290 nan 0.000 0.545 258 T N 1.530 116.196 114.554 0.188 0.000 2.821 258 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 258 T C 2.809 177.474 174.700 -0.059 0.000 1.046 258 T CA 1.424 63.649 62.100 0.207 0.000 1.139 258 T CB -0.309 68.746 68.868 0.312 0.000 0.871 258 T HN 0.373 nan 8.240 nan 0.000 0.454 259 A N 1.680 124.422 122.820 -0.130 0.000 1.858 259 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 259 A C 2.694 180.153 177.584 -0.208 0.000 1.190 259 A CA 1.899 53.806 52.037 -0.216 0.000 0.617 259 A CB -1.335 17.523 19.000 -0.236 0.000 0.827 259 A HN 0.488 nan 8.150 nan 0.000 0.443 260 A N -0.951 121.782 122.820 -0.146 0.000 1.884 260 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 260 A C 2.195 179.756 177.584 -0.038 0.000 1.197 260 A CA 2.770 54.785 52.037 -0.037 0.000 0.637 260 A CB -0.647 18.342 19.000 -0.018 0.000 0.827 260 A HN 0.555 nan 8.150 nan 0.000 0.450 261 M N -0.866 118.680 119.600 -0.090 0.000 2.082 261 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 261 M C 1.976 178.107 176.300 -0.282 0.000 1.071 261 M CA 2.131 57.371 55.300 -0.100 0.000 1.103 261 M CB -0.874 31.742 32.600 0.026 0.000 1.307 261 M HN 0.419 nan 8.290 nan 0.000 0.409 262 L N -0.147 120.659 121.223 -0.694 0.000 1.997 262 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 262 L C 2.220 178.875 176.870 -0.359 0.000 1.074 262 L CA 2.069 56.298 54.840 -1.018 0.000 0.763 262 L CB -1.036 40.507 42.059 -0.861 0.000 0.890 262 L HN 0.470 nan 8.230 nan 0.000 0.434 263 L N -0.819 120.294 121.223 -0.182 0.000 2.012 263 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 263 L C 2.664 179.625 176.870 0.151 0.000 1.073 263 L CA 1.475 56.311 54.840 -0.007 0.000 0.748 263 L CB -0.815 41.252 42.059 0.013 0.000 0.891 263 L HN 0.441 nan 8.230 nan 0.000 0.431 264 A N -1.121 121.798 122.820 0.165 0.000 1.940 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 264 A C 2.469 180.143 177.584 0.150 0.000 1.176 264 A CA 2.164 54.285 52.037 0.140 0.000 0.631 264 A CB -0.621 18.322 19.000 -0.095 0.000 0.814 264 A HN 0.406 nan 8.150 nan 0.000 0.446 265 S N -0.524 115.230 115.700 0.090 0.000 2.383 265 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 265 S C 1.940 176.611 174.600 0.118 0.000 1.026 265 S CA 1.522 59.797 58.200 0.124 0.000 0.981 265 S CB -0.189 63.131 63.200 0.201 0.000 0.818 265 S HN 0.630 nan 8.310 nan 0.000 0.472 266 K N -0.116 120.347 120.400 0.104 0.000 2.097 266 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 266 K C 1.808 178.477 176.600 0.116 0.000 1.050 266 K CA 1.131 57.477 56.287 0.098 0.000 0.938 266 K CB -0.201 32.346 32.500 0.078 0.000 0.718 266 K HN 0.334 nan 8.250 nan 0.000 0.442 267 F N 1.579 121.557 119.950 0.048 0.000 2.098 267 F HA -0.130 4.397 4.527 -0.000 0.000 0.294 267 F C 2.160 177.982 175.800 0.036 0.000 1.107 267 F CA 1.548 59.581 58.000 0.056 0.000 1.234 267 F CB 0.171 39.234 39.000 0.106 0.000 1.002 267 F HN -0.102 nan 8.300 nan 0.000 0.472 268 E N -0.118 120.178 120.200 0.160 0.000 2.473 268 E HA 0.077 4.427 4.350 -0.000 0.000 0.204 268 E C -0.037 176.563 176.600 0.001 0.000 0.994 268 E CA 0.042 56.491 56.400 0.081 0.000 0.945 268 E CB 0.056 29.891 29.700 0.225 0.000 0.990 268 E HN 0.336 nan 8.360 nan 0.000 0.493 269 E N 0.011 120.218 120.200 0.011 0.000 2.227 269 E HA 0.212 4.562 4.350 -0.000 0.000 0.268 269 E C 0.996 177.540 176.600 -0.092 0.000 0.990 269 E CA -0.407 55.979 56.400 -0.023 0.000 0.856 269 E CB 1.542 31.260 29.700 0.031 0.000 1.159 269 E HN 0.104 nan 8.360 nan 0.000 0.401 270 I N 0.186 120.640 120.570 -0.193 0.000 2.193 270 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 270 I C 0.205 176.012 176.117 -0.517 0.000 1.084 270 I CA 1.203 62.263 61.300 -0.400 0.000 1.365 270 I CB -0.083 37.550 38.000 -0.612 0.000 1.064 270 I HN 0.356 nan 8.210 nan 0.000 0.410 271 Y N 1.529 121.845 120.300 0.028 0.000 2.338 271 Y HA 0.490 5.040 4.550 -0.000 0.000 0.333 271 Y C -2.429 173.509 175.900 0.063 0.000 0.968 271 Y CA -4.000 54.124 58.100 0.040 0.000 1.123 271 Y CB -0.238 38.244 38.460 0.036 0.000 1.165 271 Y HN -0.083 nan 8.280 nan 0.000 0.452 272 P HA 0.277 nan 4.420 nan 0.000 0.274 272 P C -2.618 174.813 177.300 0.218 0.000 1.231 272 P CA -1.527 61.694 63.100 0.202 0.000 0.790 272 P CB 0.461 32.268 31.700 0.178 0.000 0.951 273 P HA 0.059 nan 4.420 nan 0.000 0.266 273 P C -0.151 177.273 177.300 0.206 0.000 1.193 273 P CA 0.363 63.535 63.100 0.120 0.000 0.770 273 P CB 0.320 31.875 31.700 -0.241 0.000 0.836 274 E N 0.225 120.508 120.200 0.139 0.000 2.371 274 E HA 0.061 4.411 4.350 -0.000 0.000 0.257 274 E C 1.218 177.959 176.600 0.236 0.000 1.134 274 E CA -0.710 55.784 56.400 0.157 0.000 0.919 274 E CB 0.253 30.012 29.700 0.097 0.000 1.025 274 E HN 0.049 nan 8.360 nan 0.000 0.438 275 V N 1.350 121.385 119.914 0.201 0.000 2.324 275 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 275 V C 2.042 178.275 176.094 0.232 0.000 1.060 275 V CA 2.377 64.813 62.300 0.226 0.000 1.042 275 V CB -0.987 30.909 31.823 0.122 0.000 0.650 275 V HN 0.841 nan 8.190 nan 0.000 0.450 276 A N 0.021 122.935 122.820 0.157 0.000 1.892 276 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 276 A C 2.197 179.878 177.584 0.163 0.000 1.188 276 A CA 1.943 54.065 52.037 0.142 0.000 0.631 276 A CB -0.504 18.555 19.000 0.097 0.000 0.822 276 A HN 0.576 nan 8.150 nan 0.000 0.447 277 E N -0.716 119.541 120.200 0.094 0.000 2.097 277 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 277 E C 1.737 178.305 176.600 -0.054 0.000 1.000 277 E CA 1.286 57.694 56.400 0.013 0.000 0.804 277 E CB -0.547 29.030 29.700 -0.206 0.000 0.740 277 E HN 0.714 nan 8.360 nan 0.000 0.454 278 F N 0.642 120.585 119.950 -0.012 0.000 2.234 278 F HA -0.131 4.396 4.527 0.000 0.000 0.299 278 F C 2.446 178.328 175.800 0.135 0.000 1.087 278 F CA 0.568 58.568 58.000 -0.000 0.000 1.340 278 F CB -0.339 38.648 39.000 -0.022 0.000 1.031 278 F HN -0.160 nan 8.300 nan 0.000 0.500 279 V N -0.965 119.135 119.914 0.310 0.000 2.307 279 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 279 V C 2.059 178.303 176.094 0.249 0.000 1.045 279 V CA 1.902 64.363 62.300 0.268 0.000 1.024 279 V CB -1.031 30.921 31.823 0.217 0.000 0.651 279 V HN 0.381 nan 8.190 nan 0.000 0.449 280 Y N 1.825 122.205 120.300 0.134 0.000 2.165 280 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 280 Y C 2.196 178.192 175.900 0.159 0.000 1.155 280 Y CA 2.260 60.435 58.100 0.125 0.000 1.164 280 Y CB -0.251 38.278 38.460 0.115 0.000 0.978 280 Y HN 0.415 nan 8.280 nan 0.000 0.513 281 I N -1.308 119.425 120.570 0.273 0.000 3.444 281 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 281 I C 1.658 177.988 176.117 0.356 0.000 1.302 281 I CA 1.374 62.839 61.300 0.275 0.000 1.368 281 I CB -0.642 37.535 38.000 0.295 0.000 1.048 281 I HN 0.264 nan 8.210 nan 0.000 0.487 282 T N -3.406 111.302 114.554 0.257 0.000 3.107 282 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 282 T C 0.729 175.406 174.700 -0.038 0.000 1.096 282 T CA 0.395 62.590 62.100 0.158 0.000 1.012 282 T CB -0.420 68.562 68.868 0.190 0.000 0.977 282 T HN 0.455 nan 8.240 nan 0.000 0.527 283 D N 1.583 121.933 120.400 -0.084 0.000 2.737 283 D HA -0.132 4.508 4.640 -0.000 0.000 0.243 283 D C -0.311 175.916 176.300 -0.121 0.000 1.109 283 D CA 0.809 54.719 54.000 -0.150 0.000 0.702 283 D CB -2.115 38.605 40.800 -0.132 0.000 1.068 283 D HN 0.438 nan 8.370 nan 0.000 0.432 284 D N -1.560 118.797 120.400 -0.072 0.000 2.913 284 D HA -0.240 4.400 4.640 -0.000 0.000 0.228 284 D C 1.289 177.532 176.300 -0.095 0.000 1.180 284 D CA 1.571 55.553 54.000 -0.030 0.000 0.761 284 D CB -1.192 39.595 40.800 -0.021 0.000 1.085 284 D HN 0.555 nan 8.370 nan 0.000 0.420 285 T N -1.590 112.839 114.554 -0.207 0.000 2.737 285 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 285 T C 0.762 175.123 174.700 -0.566 0.000 1.040 285 T CA 1.422 63.243 62.100 -0.464 0.000 1.142 285 T CB -0.048 68.351 68.868 -0.782 0.000 0.861 285 T HN 0.319 nan 8.240 nan 0.000 0.456 286 Y N -0.242 120.064 120.300 0.011 0.000 2.662 286 Y HA 0.562 5.112 4.550 -0.000 0.000 0.335 286 Y C 0.502 176.423 175.900 0.036 0.000 1.066 286 Y CA -1.894 56.219 58.100 0.022 0.000 1.116 286 Y CB 0.931 39.409 38.460 0.029 0.000 1.308 286 Y HN -0.136 nan 8.280 nan 0.000 0.502 287 T N -2.036 112.656 114.554 0.229 0.000 2.940 287 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 287 T C 0.933 175.704 174.700 0.119 0.000 1.033 287 T CA -0.751 61.432 62.100 0.139 0.000 1.033 287 T CB 1.683 70.609 68.868 0.097 0.000 1.079 287 T HN 0.739 nan 8.240 nan 0.000 0.496 288 K N 1.227 121.688 120.400 0.101 0.000 2.015 288 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 288 K C 2.166 178.800 176.600 0.057 0.000 1.052 288 K CA 1.998 58.336 56.287 0.085 0.000 0.937 288 K CB -0.267 32.279 32.500 0.075 0.000 0.719 288 K HN 0.705 nan 8.250 nan 0.000 0.446 289 K N 0.474 120.903 120.400 0.047 0.000 2.103 289 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 289 K C 2.137 178.747 176.600 0.016 0.000 1.048 289 K CA 1.708 58.010 56.287 0.026 0.000 0.930 289 K CB -0.029 32.484 32.500 0.023 0.000 0.716 289 K HN 0.339 nan 8.250 nan 0.000 0.444 290 Q N 0.149 119.967 119.800 0.030 0.000 2.002 290 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 290 Q C 2.198 178.173 176.000 -0.043 0.000 0.988 290 Q CA 1.889 57.696 55.803 0.007 0.000 0.843 290 Q CB -0.156 28.613 28.738 0.052 0.000 0.908 290 Q HN 0.177 nan 8.270 nan 0.000 0.420 291 V N 0.915 120.812 119.914 -0.028 0.000 2.407 291 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 291 V C 2.222 178.283 176.094 -0.054 0.000 1.055 291 V CA 1.173 63.438 62.300 -0.057 0.000 1.049 291 V CB -0.397 31.432 31.823 0.011 0.000 0.662 291 V HN 0.284 nan 8.190 nan 0.000 0.455 292 L N -0.153 121.058 121.223 -0.020 0.000 2.046 292 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 292 L C 2.547 179.410 176.870 -0.011 0.000 1.077 292 L CA 1.868 56.699 54.840 -0.015 0.000 0.747 292 L CB -1.029 41.030 42.059 0.000 0.000 0.896 292 L HN 0.275 nan 8.230 nan 0.000 0.432 293 R N -1.801 118.687 120.500 -0.019 0.000 2.148 293 R HA -0.147 4.193 4.340 -0.000 0.000 0.227 293 R C 2.052 178.349 176.300 -0.004 0.000 1.103 293 R CA 1.157 57.252 56.100 -0.009 0.000 0.983 293 R CB -0.330 29.958 30.300 -0.019 0.000 0.874 293 R HN 0.256 nan 8.270 nan 0.000 0.451 294 M N 1.264 120.828 119.600 -0.061 0.000 2.156 294 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 294 M C 2.015 178.229 176.300 -0.143 0.000 1.067 294 M CA 1.635 56.865 55.300 -0.116 0.000 1.131 294 M CB -0.203 32.282 32.600 -0.191 0.000 1.368 294 M HN 0.044 nan 8.290 nan 0.000 0.416 295 E N -1.009 119.117 120.200 -0.123 0.000 2.065 295 E HA -0.335 4.015 4.350 -0.000 0.000 0.201 295 E C 2.191 178.725 176.600 -0.111 0.000 1.016 295 E CA 1.845 58.164 56.400 -0.136 0.000 0.818 295 E CB -0.531 29.113 29.700 -0.095 0.000 0.749 295 E HN 0.707 nan 8.360 nan 0.000 0.453 296 H N 0.142 119.137 119.070 -0.124 0.000 2.321 296 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 296 H C 2.367 177.628 175.328 -0.112 0.000 1.087 296 H CA 1.683 57.669 56.048 -0.103 0.000 1.319 296 H CB -0.074 29.662 29.762 -0.043 0.000 1.379 296 H HN 0.277 nan 8.280 nan 0.000 0.501 297 L N 0.682 121.922 121.223 0.028 0.000 1.994 297 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 297 L C 2.735 179.586 176.870 -0.031 0.000 1.071 297 L CA 1.280 56.135 54.840 0.025 0.000 0.745 297 L CB -0.929 41.197 42.059 0.112 0.000 0.892 297 L HN 0.059 nan 8.230 nan 0.000 0.431 298 V N -0.157 119.668 119.914 -0.149 0.000 2.250 298 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 298 V C 2.616 178.539 176.094 -0.285 0.000 1.060 298 V CA 2.348 64.503 62.300 -0.241 0.000 1.030 298 V CB -0.715 30.861 31.823 -0.412 0.000 0.643 298 V HN 0.465 nan 8.190 nan 0.000 0.445 299 L N -0.440 120.517 121.223 -0.442 0.000 1.989 299 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 299 L C 2.698 179.161 176.870 -0.678 0.000 1.071 299 L CA 2.148 56.529 54.840 -0.765 0.000 0.749 299 L CB -0.679 40.737 42.059 -1.072 0.000 0.890 299 L HN 0.327 nan 8.230 nan 0.000 0.431 300 K N -0.041 120.093 120.400 -0.443 0.000 2.103 300 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 300 K C 1.901 178.448 176.600 -0.087 0.000 1.048 300 K CA 1.540 57.713 56.287 -0.189 0.000 0.930 300 K CB 0.026 32.455 32.500 -0.118 0.000 0.716 300 K HN 0.164 nan 8.250 nan 0.000 0.444 301 V N 1.472 121.348 119.914 -0.062 0.000 2.591 301 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 301 V C 2.022 178.084 176.094 -0.053 0.000 1.053 301 V CA 1.031 63.318 62.300 -0.022 0.000 1.068 301 V CB -0.171 31.699 31.823 0.078 0.000 0.689 301 V HN 0.304 nan 8.190 nan 0.000 0.462 302 L N 1.223 122.378 121.223 -0.114 0.000 2.650 302 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 302 L C 1.535 178.344 176.870 -0.101 0.000 1.149 302 L CA 0.927 55.676 54.840 -0.151 0.000 0.887 302 L CB -1.414 40.463 42.059 -0.302 0.000 1.021 302 L HN 0.731 nan 8.230 nan 0.000 0.441 303 T N -4.032 110.500 114.554 -0.037 0.000 3.799 303 T HA -0.349 4.001 4.350 -0.000 0.000 0.358 303 T C 0.506 175.338 174.700 0.220 0.000 0.759 303 T CA 0.941 63.099 62.100 0.097 0.000 1.869 303 T CB -2.571 66.330 68.868 0.054 0.000 1.837 303 T HN 0.441 nan 8.240 nan 0.000 0.762 304 F N -1.276 118.597 119.950 -0.129 0.000 2.890 304 F HA -0.200 4.327 4.527 -0.000 0.000 0.346 304 F C 0.714 176.429 175.800 -0.141 0.000 0.660 304 F CA 1.384 59.303 58.000 -0.135 0.000 1.091 304 F CB -1.657 37.291 39.000 -0.088 0.000 1.535 304 F HN 0.480 nan 8.300 nan 0.000 0.314 305 D N 2.070 122.467 120.400 -0.005 0.000 2.346 305 D HA 0.231 4.870 4.640 -0.000 0.000 0.267 305 D C 1.095 177.274 176.300 -0.201 0.000 1.320 305 D CA 0.358 54.322 54.000 -0.060 0.000 0.951 305 D CB 0.325 41.101 40.800 -0.040 0.000 1.079 305 D HN 0.324 nan 8.370 nan 0.000 0.509 306 L N 0.682 121.763 121.223 -0.235 0.000 2.817 306 L HA 0.223 4.563 4.340 -0.000 0.000 0.248 306 L C 1.092 177.670 176.870 -0.487 0.000 1.133 306 L CA -0.026 54.541 54.840 -0.454 0.000 0.935 306 L CB 0.506 42.251 42.059 -0.524 0.000 1.266 306 L HN 0.227 nan 8.230 nan 0.000 0.535 307 A N 1.263 123.898 122.820 -0.308 0.000 3.215 307 A HA 0.653 4.973 4.320 -0.000 0.000 0.269 307 A C 0.601 178.139 177.584 -0.077 0.000 1.517 307 A CA -0.215 51.697 52.037 -0.210 0.000 1.221 307 A CB -0.466 18.596 19.000 0.103 0.000 1.160 307 A HN 0.177 nan 8.150 nan 0.000 0.620 308 A N 1.721 124.502 122.820 -0.066 0.000 2.327 308 A HA 0.695 5.015 4.320 -0.000 0.000 0.283 308 A C -2.540 175.034 177.584 -0.017 0.000 1.127 308 A CA -1.611 50.415 52.037 -0.019 0.000 0.810 308 A CB -0.013 19.006 19.000 0.032 0.000 1.066 308 A HN 0.410 nan 8.150 nan 0.000 0.492 309 P HA 0.222 nan 4.420 nan 0.000 0.266 309 P C 0.056 177.409 177.300 0.089 0.000 1.195 309 P CA 0.347 63.457 63.100 0.018 0.000 0.768 309 P CB 0.668 32.439 31.700 0.119 0.000 0.838 310 T N -2.093 112.514 114.554 0.088 0.000 2.907 310 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 310 T C 0.988 175.790 174.700 0.170 0.000 1.066 310 T CA -0.754 61.410 62.100 0.107 0.000 1.012 310 T CB 0.601 69.487 68.868 0.030 0.000 1.184 310 T HN -0.036 nan 8.240 nan 0.000 0.522 311 V N 1.552 121.546 119.914 0.134 0.000 2.255 311 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 311 V C 2.820 178.853 176.094 -0.102 0.000 1.051 311 V CA 2.681 65.016 62.300 0.058 0.000 1.018 311 V CB -1.323 30.553 31.823 0.087 0.000 0.641 311 V HN 1.048 nan 8.190 nan 0.000 0.445 312 N N -0.340 118.157 118.700 -0.338 0.000 2.132 312 N HA -0.276 4.464 4.740 -0.000 0.000 0.191 312 N C 1.880 177.203 175.510 -0.313 0.000 1.015 312 N CA 1.943 54.723 53.050 -0.451 0.000 0.864 312 N CB -0.139 37.865 38.487 -0.805 0.000 1.006 312 N HN 0.586 nan 8.380 nan 0.000 0.430 313 Q N -1.311 118.348 119.800 -0.236 0.000 2.084 313 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 313 Q C 1.581 177.355 176.000 -0.378 0.000 0.978 313 Q CA 1.535 57.168 55.803 -0.283 0.000 0.844 313 Q CB -0.123 28.427 28.738 -0.314 0.000 0.898 313 Q HN 0.446 nan 8.270 nan 0.000 0.426 314 F N 0.111 119.830 119.950 -0.384 0.000 2.206 314 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 314 F C 1.949 177.216 175.800 -0.887 0.000 1.090 314 F CA 0.783 58.428 58.000 -0.591 0.000 1.323 314 F CB -0.081 38.570 39.000 -0.581 0.000 1.028 314 F HN 0.040 nan 8.300 nan 0.000 0.492 315 L N -0.817 120.069 121.223 -0.562 0.000 2.079 315 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 315 L C 2.381 178.531 176.870 -1.200 0.000 1.081 315 L CA 1.546 55.896 54.840 -0.817 0.000 0.752 315 L CB -0.732 40.927 42.059 -0.667 0.000 0.896 315 L HN 0.146 nan 8.230 nan 0.000 0.433 316 T N -1.391 112.678 114.554 -0.807 0.000 2.812 316 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 316 T C 1.868 176.411 174.700 -0.263 0.000 1.042 316 T CA 0.909 62.660 62.100 -0.582 0.000 1.140 316 T CB 0.044 68.733 68.868 -0.298 0.000 0.870 316 T HN 0.330 nan 8.240 nan 0.000 0.445 317 Q N -0.003 119.676 119.800 -0.201 0.000 2.002 317 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 317 Q C 2.206 178.336 176.000 0.217 0.000 0.988 317 Q CA 1.536 57.367 55.803 0.046 0.000 0.843 317 Q CB -0.430 28.361 28.738 0.087 0.000 0.908 317 Q HN 0.562 nan 8.270 nan 0.000 0.420 318 Y N -0.134 120.127 120.300 -0.065 0.000 2.151 318 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 318 Y C 2.234 178.133 175.900 -0.001 0.000 1.166 318 Y CA 0.360 58.380 58.100 -0.134 0.000 1.163 318 Y CB -1.077 37.188 38.460 -0.324 0.000 0.974 318 Y HN 0.099 nan 8.280 nan 0.000 0.511 319 F N -0.079 119.808 119.950 -0.105 0.000 2.184 319 F HA -0.248 4.279 4.527 0.000 0.000 0.301 319 F C 2.231 178.111 175.800 0.134 0.000 1.076 319 F CA 0.635 58.607 58.000 -0.047 0.000 1.295 319 F CB -1.453 37.539 39.000 -0.014 0.000 1.026 319 F HN 0.089 nan 8.300 nan 0.000 0.494 320 L N -1.121 120.320 121.223 0.363 0.000 2.349 320 L HA -0.219 4.121 4.340 -0.000 0.000 0.220 320 L C 1.580 178.542 176.870 0.153 0.000 1.130 320 L CA 1.191 56.150 54.840 0.199 0.000 0.791 320 L CB -0.713 41.398 42.059 0.087 0.000 0.918 320 L HN 0.294 nan 8.230 nan 0.000 0.444 321 H N -1.034 118.132 119.070 0.160 0.000 2.505 321 H HA 0.205 4.761 4.556 -0.000 0.000 0.286 321 H C 0.351 175.777 175.328 0.165 0.000 1.072 321 H CA -0.361 55.756 56.048 0.115 0.000 1.141 321 H CB 0.515 30.314 29.762 0.063 0.000 1.550 321 H HN 0.433 nan 8.280 nan 0.000 0.547 322 Q N 2.145 122.140 119.800 0.324 0.000 2.454 322 Q HA 0.038 4.378 4.340 -0.000 0.000 0.247 322 Q C 0.346 176.402 176.000 0.094 0.000 1.028 322 Q CA 0.183 56.116 55.803 0.217 0.000 0.910 322 Q CB 0.716 29.563 28.738 0.181 0.000 1.276 322 Q HN 0.366 nan 8.270 nan 0.000 0.489 323 Q N 1.751 121.577 119.800 0.044 0.000 2.483 323 Q HA 0.411 4.750 4.340 -0.000 0.000 0.245 323 Q C -2.887 173.109 176.000 -0.007 0.000 0.902 323 Q CA -1.693 54.116 55.803 0.010 0.000 0.767 323 Q CB 1.264 30.002 28.738 0.000 0.000 1.341 323 Q HN 0.413 nan 8.270 nan 0.000 0.453 324 P HA 0.598 nan 4.420 nan 0.000 0.301 324 P C -0.414 176.884 177.300 -0.003 0.000 1.309 324 P CA -0.481 62.615 63.100 -0.007 0.000 0.782 324 P CB 0.599 32.289 31.700 -0.016 0.000 1.282 325 A N 0.596 123.414 122.820 -0.004 0.000 2.475 325 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 325 A C 0.352 177.912 177.584 -0.041 0.000 1.087 325 A CA 0.265 52.293 52.037 -0.014 0.000 0.779 325 A CB -0.655 18.337 19.000 -0.013 0.000 1.036 325 A HN 0.709 nan 8.150 nan 0.000 0.506 326 N N -0.319 118.338 118.700 -0.072 0.000 2.697 326 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 326 N C -0.025 175.408 175.510 -0.127 0.000 1.149 326 N CA -0.422 52.573 53.050 -0.091 0.000 0.939 326 N CB 0.766 39.208 38.487 -0.074 0.000 1.534 326 N HN 0.406 nan 8.380 nan 0.000 0.556 327 C N 2.766 121.965 119.300 -0.167 0.000 2.435 327 C HA -0.021 4.439 4.460 -0.000 0.000 0.279 327 C C 2.208 177.071 174.990 -0.212 0.000 1.321 327 C CA 0.678 59.566 59.018 -0.217 0.000 1.752 327 C CB -0.472 27.036 27.740 -0.387 0.000 1.959 327 C HN 0.705 nan 8.230 nan 0.000 0.500 328 K N 0.573 120.840 120.400 -0.221 0.000 2.026 328 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 328 K C 1.886 178.507 176.600 0.035 0.000 1.048 328 K CA 1.113 57.374 56.287 -0.043 0.000 0.929 328 K CB -0.517 31.966 32.500 -0.029 0.000 0.713 328 K HN 0.267 nan 8.250 nan 0.000 0.439 329 V N 1.556 121.460 119.914 -0.016 0.000 2.287 329 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 329 V C 2.015 178.125 176.094 0.028 0.000 1.053 329 V CA 1.884 64.194 62.300 0.016 0.000 1.027 329 V CB -0.351 31.460 31.823 -0.020 0.000 0.646 329 V HN 0.343 nan 8.190 nan 0.000 0.447 330 E N -0.397 119.725 120.200 -0.131 0.000 2.077 330 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 330 E C 2.428 179.167 176.600 0.233 0.000 0.989 330 E CA 1.577 57.807 56.400 -0.283 0.000 0.800 330 E CB -0.181 29.268 29.700 -0.418 0.000 0.746 330 E HN 0.495 nan 8.360 nan 0.000 0.452 331 S N 0.572 116.444 115.700 0.288 0.000 2.368 331 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 331 S C 1.825 176.653 174.600 0.381 0.000 1.029 331 S CA 0.508 58.993 58.200 0.477 0.000 0.988 331 S CB -0.172 63.360 63.200 0.553 0.000 0.838 331 S HN 0.113 nan 8.310 nan 0.000 0.462 332 L N 2.023 123.400 121.223 0.257 0.000 1.970 332 L HA -0.129 4.210 4.340 -0.000 0.000 0.212 332 L C 2.479 179.456 176.870 0.179 0.000 1.071 332 L CA 2.066 57.020 54.840 0.190 0.000 0.751 332 L CB -1.203 40.940 42.059 0.140 0.000 0.889 332 L HN 0.269 nan 8.230 nan 0.000 0.432 333 A N -0.829 122.147 122.820 0.260 0.000 1.881 333 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 333 A C 2.257 179.967 177.584 0.210 0.000 1.215 333 A CA 2.736 54.966 52.037 0.322 0.000 0.648 333 A CB -0.752 18.634 19.000 0.644 0.000 0.832 333 A HN 0.516 nan 8.150 nan 0.000 0.455 334 M N -1.975 117.803 119.600 0.296 0.000 2.108 334 M HA -0.177 4.303 4.480 -0.000 0.000 0.257 334 M C 2.135 178.380 176.300 -0.091 0.000 1.071 334 M CA 1.684 57.103 55.300 0.200 0.000 1.093 334 M CB -1.433 31.429 32.600 0.436 0.000 1.345 334 M HN 0.600 nan 8.290 nan 0.000 0.403 335 F N 1.263 120.915 119.950 -0.496 0.000 2.084 335 F HA -0.123 4.404 4.527 -0.000 0.000 0.296 335 F C 2.090 177.595 175.800 -0.491 0.000 1.111 335 F CA 1.362 58.788 58.000 -0.956 0.000 1.224 335 F CB -0.686 37.773 39.000 -0.901 0.000 0.991 335 F HN 0.005 nan 8.300 nan 0.000 0.471 336 L N 0.114 120.988 121.223 -0.582 0.000 2.079 336 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 336 L C 2.750 179.360 176.870 -0.433 0.000 1.081 336 L CA 1.282 55.777 54.840 -0.576 0.000 0.752 336 L CB -1.764 40.089 42.059 -0.343 0.000 0.896 336 L HN 0.380 nan 8.230 nan 0.000 0.433 337 G N -0.053 108.593 108.800 -0.256 0.000 2.453 337 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 337 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 337 G C 1.385 176.185 174.900 -0.167 0.000 1.201 337 G CA 0.576 45.591 45.100 -0.141 0.000 0.784 337 G HN 0.416 nan 8.290 nan 0.000 0.545 338 E N 0.127 120.237 120.200 -0.150 0.000 2.160 338 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 338 E C 2.543 178.946 176.600 -0.329 0.000 0.991 338 E CA 0.384 56.654 56.400 -0.216 0.000 0.810 338 E CB -0.200 29.446 29.700 -0.090 0.000 0.742 338 E HN 0.372 nan 8.360 nan 0.000 0.466 339 L N 1.015 121.944 121.223 -0.489 0.000 2.012 339 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 339 L C 2.624 179.224 176.870 -0.449 0.000 1.073 339 L CA 1.541 56.073 54.840 -0.514 0.000 0.748 339 L CB -0.395 41.254 42.059 -0.683 0.000 0.891 339 L HN 0.206 nan 8.230 nan 0.000 0.431 340 S N -0.848 114.522 115.700 -0.550 0.000 2.603 340 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 340 S C 1.747 176.159 174.600 -0.314 0.000 0.972 340 S CA 0.385 58.122 58.200 -0.771 0.000 0.935 340 S CB -0.378 62.156 63.200 -1.110 0.000 0.769 340 S HN 0.396 nan 8.310 nan 0.000 0.536 341 L N 0.416 121.487 121.223 -0.254 0.000 2.313 341 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 341 L C 1.988 178.812 176.870 -0.078 0.000 1.119 341 L CA 0.699 55.437 54.840 -0.169 0.000 0.809 341 L CB -0.249 41.656 42.059 -0.257 0.000 0.933 341 L HN 0.399 nan 8.230 nan 0.000 0.449 342 I N -0.972 119.549 120.570 -0.082 0.000 3.427 342 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 342 I C -0.072 176.082 176.117 0.061 0.000 1.249 342 I CA 0.795 62.086 61.300 -0.015 0.000 1.421 342 I CB -0.021 37.939 38.000 -0.067 0.000 1.086 342 I HN 0.115 nan 8.210 nan 0.000 0.448 343 D N 1.308 121.771 120.400 0.104 0.000 2.408 343 D HA 0.316 4.956 4.640 -0.000 0.000 0.261 343 D C 0.949 177.340 176.300 0.152 0.000 1.190 343 D CA -0.033 54.062 54.000 0.157 0.000 0.910 343 D CB 1.884 42.815 40.800 0.218 0.000 1.097 343 D HN -0.035 nan 8.370 nan 0.000 0.522 344 A N 1.920 124.777 122.820 0.060 0.000 2.225 344 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 344 A C 1.325 178.865 177.584 -0.074 0.000 1.164 344 A CA 1.211 53.250 52.037 0.003 0.000 0.710 344 A CB -0.200 18.758 19.000 -0.070 0.000 0.780 344 A HN 0.417 nan 8.150 nan 0.000 0.473 345 D N -1.009 119.344 120.400 -0.079 0.000 2.366 345 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 345 D C -0.527 175.659 176.300 -0.190 0.000 1.022 345 D CA 0.473 54.400 54.000 -0.122 0.000 0.868 345 D CB -0.594 40.164 40.800 -0.070 0.000 0.953 345 D HN 0.438 nan 8.370 nan 0.000 0.514 346 P HA 0.050 nan 4.420 nan 0.000 0.228 346 P C 0.877 177.895 177.300 -0.471 0.000 1.132 346 P CA 0.408 63.240 63.100 -0.447 0.000 0.922 346 P CB 0.043 31.382 31.700 -0.602 0.000 0.943 347 Y N 0.065 120.340 120.300 -0.042 0.000 2.497 347 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 347 Y C 2.094 177.963 175.900 -0.052 0.000 1.137 347 Y CA 0.432 58.542 58.100 0.016 0.000 1.285 347 Y CB -1.013 37.470 38.460 0.038 0.000 0.991 347 Y HN -0.146 nan 8.280 nan 0.000 0.556 348 L N 0.110 121.314 121.223 -0.032 0.000 2.551 348 L HA -0.104 4.236 4.340 -0.000 0.000 0.228 348 L C 1.881 178.667 176.870 -0.140 0.000 1.153 348 L CA 1.182 55.999 54.840 -0.038 0.000 0.851 348 L CB -0.574 41.468 42.059 -0.027 0.000 0.959 348 L HN 0.109 nan 8.230 nan 0.000 0.451 349 K N -1.331 118.862 120.400 -0.346 0.000 2.148 349 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 349 K C -0.202 176.124 176.600 -0.456 0.000 1.050 349 K CA 0.787 56.761 56.287 -0.521 0.000 0.942 349 K CB -0.040 31.881 32.500 -0.965 0.000 0.724 349 K HN 0.104 nan 8.250 nan 0.000 0.446 350 Y N 0.729 121.016 120.300 -0.023 0.000 2.361 350 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 350 Y C 0.457 176.340 175.900 -0.028 0.000 1.101 350 Y CA -1.401 56.679 58.100 -0.033 0.000 1.137 350 Y CB 0.654 39.108 38.460 -0.009 0.000 1.207 350 Y HN -0.179 nan 8.280 nan 0.000 0.463 351 L N 5.038 126.327 121.223 0.109 0.000 2.452 351 L HA 0.149 4.489 4.340 -0.000 0.000 0.267 351 L C -1.332 175.518 176.870 -0.032 0.000 1.188 351 L CA -1.331 53.523 54.840 0.023 0.000 0.821 351 L CB 0.469 42.525 42.059 -0.004 0.000 1.102 351 L HN 0.486 nan 8.230 nan 0.000 0.470 352 P HA -0.186 nan 4.420 nan 0.000 0.216 352 P C 1.585 178.669 177.300 -0.359 0.000 1.150 352 P CA 1.373 64.400 63.100 -0.121 0.000 0.837 352 P CB 0.075 31.763 31.700 -0.019 0.000 0.786 353 S N -1.479 113.793 115.700 -0.713 0.000 2.419 353 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 353 S C 1.866 176.386 174.600 -0.134 0.000 1.019 353 S CA 1.489 59.108 58.200 -0.968 0.000 0.982 353 S CB -1.447 61.282 63.200 -0.784 0.000 0.789 353 S HN -0.020 nan 8.310 nan 0.000 0.490 354 V N 1.792 121.628 119.914 -0.130 0.000 2.403 354 V HA 0.077 4.197 4.120 -0.000 0.000 0.239 354 V C 2.421 178.401 176.094 -0.189 0.000 1.041 354 V CA 1.191 63.371 62.300 -0.199 0.000 1.051 354 V CB -0.617 31.029 31.823 -0.296 0.000 0.704 354 V HN 0.473 nan 8.190 nan 0.000 0.472 355 I N 1.145 121.634 120.570 -0.135 0.000 2.147 355 I HA -0.398 3.772 4.170 -0.000 0.000 0.245 355 I C 2.673 178.762 176.117 -0.047 0.000 1.059 355 I CA 2.080 63.325 61.300 -0.092 0.000 1.320 355 I CB -0.856 37.124 38.000 -0.035 0.000 1.021 355 I HN 0.363 nan 8.210 nan 0.000 0.415 356 A N 1.010 123.813 122.820 -0.027 0.000 1.908 356 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 356 A C 2.407 180.172 177.584 0.301 0.000 1.181 356 A CA 2.104 54.169 52.037 0.048 0.000 0.627 356 A CB -1.414 17.506 19.000 -0.134 0.000 0.818 356 A HN 0.504 nan 8.150 nan 0.000 0.445 357 G N -0.666 108.323 108.800 0.316 0.000 2.575 357 G HA2 0.003 3.963 3.960 -0.000 0.000 0.215 357 G HA3 0.003 3.963 3.960 -0.000 0.000 0.215 357 G C 1.848 176.732 174.900 -0.026 0.000 1.262 357 G CA 1.970 47.111 45.100 0.069 0.000 0.807 357 G HN 1.041 nan 8.290 nan 0.000 0.567 358 A N 1.084 123.780 122.820 -0.207 0.000 1.942 358 A HA -0.172 4.148 4.320 -0.000 0.000 0.227 358 A C 2.776 180.372 177.584 0.020 0.000 1.445 358 A CA 3.673 55.615 52.037 -0.158 0.000 0.704 358 A CB -1.198 17.678 19.000 -0.207 0.000 0.841 358 A HN 1.303 nan 8.150 nan 0.000 0.495 359 A N -2.772 120.092 122.820 0.074 0.000 2.014 359 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 359 A C 1.959 179.732 177.584 0.316 0.000 1.163 359 A CA 1.574 53.683 52.037 0.121 0.000 0.652 359 A CB -0.487 18.549 19.000 0.060 0.000 0.808 359 A HN 0.790 nan 8.150 nan 0.000 0.449 360 F N -0.225 119.881 119.950 0.260 0.000 2.270 360 F HA 0.047 4.574 4.527 -0.000 0.000 0.295 360 F C 1.987 177.992 175.800 0.341 0.000 1.087 360 F CA 1.294 59.533 58.000 0.400 0.000 1.365 360 F CB -0.697 38.695 39.000 0.653 0.000 1.056 360 F HN 0.494 nan 8.300 nan 0.000 0.506 361 H N -0.562 118.643 119.070 0.225 0.000 2.333 361 H HA -0.099 4.457 4.556 -0.000 0.000 0.302 361 H C 2.209 177.567 175.328 0.050 0.000 1.075 361 H CA 1.966 58.056 56.048 0.069 0.000 1.348 361 H CB -0.404 29.371 29.762 0.023 0.000 1.393 361 H HN 0.170 nan 8.280 nan 0.000 0.509 362 L N 0.840 122.202 121.223 0.232 0.000 2.051 362 L HA -0.196 4.144 4.340 -0.000 0.000 0.214 362 L C 2.446 179.404 176.870 0.147 0.000 1.076 362 L CA 2.135 57.078 54.840 0.171 0.000 0.758 362 L CB -1.666 40.467 42.059 0.124 0.000 0.890 362 L HN 0.548 nan 8.230 nan 0.000 0.433 363 A N -1.491 121.403 122.820 0.122 0.000 1.872 363 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 363 A C 2.136 179.746 177.584 0.042 0.000 1.187 363 A CA 1.127 53.233 52.037 0.115 0.000 0.614 363 A CB -0.698 18.409 19.000 0.177 0.000 0.826 363 A HN 0.347 nan 8.150 nan 0.000 0.442 364 L N -1.249 119.928 121.223 -0.076 0.000 1.997 364 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 364 L C 2.363 179.166 176.870 -0.112 0.000 1.074 364 L CA 2.488 57.212 54.840 -0.193 0.000 0.763 364 L CB -1.476 40.332 42.059 -0.419 0.000 0.890 364 L HN 0.651 nan 8.230 nan 0.000 0.434 365 Y N -0.447 119.698 120.300 -0.258 0.000 2.220 365 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 365 Y C 2.484 178.347 175.900 -0.062 0.000 1.129 365 Y CA 1.973 59.959 58.100 -0.190 0.000 1.161 365 Y CB -0.234 38.097 38.460 -0.215 0.000 0.997 365 Y HN 0.147 nan 8.280 nan 0.000 0.522 366 T N -0.133 114.560 114.554 0.231 0.000 2.759 366 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 366 T C 1.769 176.479 174.700 0.016 0.000 1.042 366 T CA 1.858 64.047 62.100 0.148 0.000 1.140 366 T CB -0.492 68.542 68.868 0.277 0.000 0.864 366 T HN 0.252 nan 8.240 nan 0.000 0.455 367 V N 1.008 120.921 119.914 -0.001 0.000 2.575 367 V HA 0.031 4.151 4.120 -0.000 0.000 0.242 367 V C 2.600 178.654 176.094 -0.065 0.000 1.045 367 V CA 1.667 63.957 62.300 -0.017 0.000 1.065 367 V CB -0.446 31.376 31.823 -0.002 0.000 0.717 367 V HN 0.657 nan 8.190 nan 0.000 0.467 368 T N -3.485 111.011 114.554 -0.097 0.000 3.003 368 T HA 0.375 4.725 4.350 -0.000 0.000 0.261 368 T C 1.553 176.162 174.700 -0.151 0.000 1.003 368 T CA 1.061 63.096 62.100 -0.107 0.000 0.917 368 T CB 0.942 69.754 68.868 -0.092 0.000 1.084 368 T HN 0.959 nan 8.240 nan 0.000 0.522 369 G N 1.449 110.107 108.800 -0.236 0.000 2.184 369 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 369 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 369 G C 0.081 174.867 174.900 -0.190 0.000 0.975 369 G CA 0.499 45.398 45.100 -0.334 0.000 0.642 369 G HN 0.710 nan 8.290 nan 0.000 0.536 370 Q N 0.186 119.902 119.800 -0.139 0.000 2.526 370 Q HA 0.593 4.933 4.340 -0.000 0.000 0.207 370 Q C 0.527 176.466 176.000 -0.102 0.000 1.078 370 Q CA 0.608 56.353 55.803 -0.096 0.000 1.041 370 Q CB 0.538 29.211 28.738 -0.108 0.000 1.228 370 Q HN 0.449 nan 8.270 nan 0.000 0.603 371 S N -1.268 114.395 115.700 -0.062 0.000 2.810 371 S HA 0.294 4.764 4.470 -0.000 0.000 0.315 371 S C -1.201 173.428 174.600 0.049 0.000 1.138 371 S CA -0.927 57.240 58.200 -0.054 0.000 0.889 371 S CB 0.502 63.879 63.200 0.296 0.000 1.236 371 S HN 0.652 nan 8.310 nan 0.000 0.548 372 W N 4.170 125.569 121.300 0.166 0.000 2.520 372 W HA 0.120 4.780 4.660 -0.000 0.000 0.337 372 W C -2.801 173.758 176.519 0.066 0.000 1.406 372 W CA -0.889 56.542 57.345 0.144 0.000 1.318 372 W CB -0.063 29.546 29.460 0.248 0.000 1.338 372 W HN 0.316 nan 8.180 nan 0.000 0.570 373 P HA 0.066 nan 4.420 nan 0.000 0.276 373 P C 0.308 177.414 177.300 -0.323 0.000 1.244 373 P CA 0.085 63.051 63.100 -0.224 0.000 0.801 373 P CB 1.004 32.598 31.700 -0.177 0.000 1.006 374 E N 1.056 121.159 120.200 -0.161 0.000 2.051 374 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 374 E C 1.803 178.304 176.600 -0.163 0.000 0.991 374 E CA 2.156 58.478 56.400 -0.131 0.000 0.799 374 E CB -0.609 29.057 29.700 -0.057 0.000 0.748 374 E HN 0.453 nan 8.360 nan 0.000 0.449 375 S N 0.333 115.965 115.700 -0.112 0.000 2.389 375 S HA -0.261 4.209 4.470 -0.000 0.000 0.231 375 S C 2.011 176.513 174.600 -0.163 0.000 1.052 375 S CA 1.494 59.670 58.200 -0.040 0.000 1.053 375 S CB -0.558 62.728 63.200 0.143 0.000 0.886 375 S HN 0.251 nan 8.310 nan 0.000 0.456 376 L N 0.411 121.382 121.223 -0.419 0.000 2.127 376 L HA 0.155 4.495 4.340 -0.000 0.000 0.203 376 L C 2.463 179.024 176.870 -0.515 0.000 1.080 376 L CA 0.754 55.167 54.840 -0.711 0.000 0.768 376 L CB -0.393 40.866 42.059 -1.334 0.000 0.924 376 L HN 0.268 nan 8.230 nan 0.000 0.444 377 I N -0.306 119.970 120.570 -0.490 0.000 2.315 377 I HA -0.345 3.825 4.170 -0.000 0.000 0.251 377 I C 2.676 178.765 176.117 -0.046 0.000 1.125 377 I CA 1.248 62.490 61.300 -0.096 0.000 1.392 377 I CB -0.197 37.781 38.000 -0.037 0.000 1.065 377 I HN 0.204 nan 8.210 nan 0.000 0.424 378 R N 0.834 121.275 120.500 -0.099 0.000 2.057 378 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 378 R C 2.374 178.624 176.300 -0.084 0.000 1.136 378 R CA 1.315 57.379 56.100 -0.060 0.000 0.952 378 R CB -0.234 30.035 30.300 -0.051 0.000 0.848 378 R HN 0.153 nan 8.270 nan 0.000 0.430 379 K N -0.222 120.093 120.400 -0.142 0.000 2.097 379 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 379 K C 1.314 177.768 176.600 -0.243 0.000 1.050 379 K CA 1.867 58.036 56.287 -0.196 0.000 0.938 379 K CB 0.082 32.438 32.500 -0.240 0.000 0.718 379 K HN 0.382 nan 8.250 nan 0.000 0.442 380 T N -4.012 110.424 114.554 -0.197 0.000 3.037 380 T HA 0.200 4.550 4.350 -0.000 0.000 0.251 380 T C 1.397 175.920 174.700 -0.295 0.000 1.079 380 T CA 0.565 62.542 62.100 -0.205 0.000 1.067 380 T CB 0.331 69.121 68.868 -0.129 0.000 0.948 380 T HN 0.359 nan 8.240 nan 0.000 0.496 381 G N 1.128 109.874 108.800 -0.089 0.000 2.189 381 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 381 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 381 G C -0.227 174.814 174.900 0.236 0.000 0.975 381 G CA 0.274 45.391 45.100 0.028 0.000 0.644 381 G HN 0.600 nan 8.290 nan 0.000 0.537 382 Y N 2.338 122.766 120.300 0.213 0.000 2.676 382 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 382 Y C 1.449 177.548 175.900 0.331 0.000 1.057 382 Y CA -1.063 57.164 58.100 0.211 0.000 1.314 382 Y CB -0.334 38.225 38.460 0.164 0.000 1.164 382 Y HN 0.328 nan 8.280 nan 0.000 0.509 383 T N -0.171 114.581 114.554 0.330 0.000 2.854 383 T HA -0.092 4.258 4.350 -0.000 0.000 0.336 383 T C 1.361 176.164 174.700 0.171 0.000 1.095 383 T CA -0.503 61.742 62.100 0.241 0.000 1.118 383 T CB 0.654 69.595 68.868 0.121 0.000 1.025 383 T HN 0.515 nan 8.240 nan 0.000 0.549 384 L N 1.521 122.851 121.223 0.179 0.000 2.131 384 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 384 L C 2.532 179.315 176.870 -0.145 0.000 1.092 384 L CA 2.429 57.250 54.840 -0.031 0.000 0.759 384 L CB -1.543 40.546 42.059 0.050 0.000 0.903 384 L HN 1.023 nan 8.230 nan 0.000 0.435 385 E N -0.844 119.317 120.200 -0.065 0.000 2.107 385 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 385 E C 2.212 178.745 176.600 -0.111 0.000 0.982 385 E CA 1.400 57.751 56.400 -0.081 0.000 0.809 385 E CB -0.379 29.302 29.700 -0.032 0.000 0.756 385 E HN 0.568 nan 8.360 nan 0.000 0.459 386 S N 0.473 116.115 115.700 -0.097 0.000 2.419 386 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 386 S C 1.949 176.400 174.600 -0.249 0.000 1.016 386 S CA 1.156 59.277 58.200 -0.131 0.000 0.974 386 S CB -0.554 62.594 63.200 -0.085 0.000 0.786 386 S HN 0.401 nan 8.310 nan 0.000 0.492 387 L N 0.814 121.844 121.223 -0.323 0.000 2.395 387 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 387 L C 2.758 179.411 176.870 -0.363 0.000 1.130 387 L CA 0.813 55.394 54.840 -0.432 0.000 0.826 387 L CB -0.457 41.262 42.059 -0.567 0.000 0.941 387 L HN 0.380 nan 8.230 nan 0.000 0.451 388 K N 0.915 121.152 120.400 -0.272 0.000 2.147 388 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 388 K C -0.566 175.923 176.600 -0.185 0.000 1.049 388 K CA 1.042 57.194 56.287 -0.225 0.000 0.936 388 K CB -0.611 31.790 32.500 -0.165 0.000 0.722 388 K HN 0.179 nan 8.250 nan 0.000 0.446 389 P HA -0.197 nan 4.420 nan 0.000 0.212 389 P C 1.698 178.870 177.300 -0.213 0.000 1.178 389 P CA 1.242 64.274 63.100 -0.113 0.000 0.915 389 P CB -0.200 31.471 31.700 -0.049 0.000 0.788 390 C N -1.094 117.880 119.300 -0.543 0.000 2.429 390 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 390 C C 2.519 177.305 174.990 -0.340 0.000 1.262 390 C CA 0.539 59.024 59.018 -0.888 0.000 1.733 390 C CB -2.018 25.048 27.740 -1.123 0.000 2.010 390 C HN 0.100 nan 8.230 nan 0.000 0.483 391 L N 0.763 121.812 121.223 -0.291 0.000 2.201 391 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 391 L C 2.281 179.111 176.870 -0.067 0.000 1.105 391 L CA 1.894 56.620 54.840 -0.189 0.000 0.775 391 L CB -0.766 41.128 42.059 -0.275 0.000 0.913 391 L HN 0.320 nan 8.230 nan 0.000 0.440 392 M N -1.250 118.315 119.600 -0.058 0.000 2.081 392 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 392 M C 1.890 178.237 176.300 0.078 0.000 1.075 392 M CA 1.374 56.691 55.300 0.027 0.000 1.133 392 M CB -1.198 31.399 32.600 -0.005 0.000 1.330 392 M HN 0.201 nan 8.290 nan 0.000 0.414 393 D N 0.987 121.422 120.400 0.057 0.000 2.127 393 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 393 D C 2.039 178.458 176.300 0.198 0.000 1.000 393 D CA 1.416 55.468 54.000 0.087 0.000 0.839 393 D CB -0.567 40.257 40.800 0.040 0.000 0.955 393 D HN 0.196 nan 8.370 nan 0.000 0.446 394 L N 0.654 122.031 121.223 0.257 0.000 2.042 394 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 394 L C 2.327 179.330 176.870 0.223 0.000 1.076 394 L CA 1.862 56.845 54.840 0.238 0.000 0.749 394 L CB -0.725 41.392 42.059 0.097 0.000 0.893 394 L HN 0.221 nan 8.230 nan 0.000 0.432 395 H N -1.584 117.545 119.070 0.099 0.000 2.319 395 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 395 H C 2.093 177.500 175.328 0.131 0.000 1.092 395 H CA 1.568 57.692 56.048 0.127 0.000 1.302 395 H CB 0.364 30.159 29.762 0.056 0.000 1.373 395 H HN 0.361 nan 8.280 nan 0.000 0.497 396 Q N 0.059 119.843 119.800 -0.026 0.000 2.061 396 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 396 Q C 2.445 178.461 176.000 0.027 0.000 0.984 396 Q CA 2.096 57.850 55.803 -0.082 0.000 0.846 396 Q CB -0.772 27.952 28.738 -0.023 0.000 0.902 396 Q HN 0.474 nan 8.270 nan 0.000 0.421 397 T N 0.119 114.743 114.554 0.117 0.000 2.708 397 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 397 T C 1.413 176.201 174.700 0.146 0.000 1.037 397 T CA 1.391 63.565 62.100 0.125 0.000 1.146 397 T CB -0.510 68.445 68.868 0.144 0.000 0.865 397 T HN 0.270 nan 8.240 nan 0.000 0.435 398 Y N 1.966 122.275 120.300 0.014 0.000 2.128 398 Y HA -0.078 4.472 4.550 -0.000 0.000 0.284 398 Y C 2.085 178.025 175.900 0.067 0.000 1.154 398 Y CA 0.655 58.786 58.100 0.052 0.000 1.149 398 Y CB -0.990 37.548 38.460 0.130 0.000 0.976 398 Y HN 0.157 nan 8.280 nan 0.000 0.505 399 L N -0.028 121.202 121.223 0.010 0.000 2.013 399 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 399 L C 2.328 179.188 176.870 -0.017 0.000 1.073 399 L CA 2.091 56.866 54.840 -0.108 0.000 0.753 399 L CB -0.481 41.475 42.059 -0.172 0.000 0.890 399 L HN 0.114 nan 8.230 nan 0.000 0.432 400 K N -0.529 119.893 120.400 0.037 0.000 2.426 400 K HA 0.094 4.414 4.320 -0.000 0.000 0.193 400 K C 2.092 178.764 176.600 0.120 0.000 1.028 400 K CA 0.565 56.892 56.287 0.067 0.000 1.047 400 K CB 0.028 32.573 32.500 0.074 0.000 0.821 400 K HN 0.233 nan 8.250 nan 0.000 0.513 401 A N 2.881 125.786 122.820 0.142 0.000 1.958 401 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 401 A C -0.559 177.137 177.584 0.187 0.000 1.178 401 A CA 1.499 53.641 52.037 0.176 0.000 0.642 401 A CB -1.284 17.869 19.000 0.255 0.000 0.816 401 A HN 0.200 nan 8.150 nan 0.000 0.453 402 P HA 0.025 nan 4.420 nan 0.000 0.241 402 P C 0.869 178.236 177.300 0.111 0.000 1.191 402 P CA 0.976 64.153 63.100 0.129 0.000 0.771 402 P CB 0.232 31.987 31.700 0.093 0.000 0.929 403 Q N -2.124 117.745 119.800 0.114 0.000 2.317 403 Q HA 0.088 4.428 4.340 -0.000 0.000 0.220 403 Q C 0.461 176.527 176.000 0.109 0.000 0.873 403 Q CA -0.062 55.794 55.803 0.088 0.000 0.936 403 Q CB -0.585 28.190 28.738 0.062 0.000 1.105 403 Q HN 0.336 nan 8.270 nan 0.000 0.520 404 H N -0.766 118.337 119.070 0.056 0.000 2.948 404 H HA 0.127 4.683 4.556 -0.000 0.000 0.351 404 H C 1.190 176.547 175.328 0.049 0.000 1.079 404 H CA 0.575 56.654 56.048 0.051 0.000 1.407 404 H CB 1.014 30.811 29.762 0.059 0.000 1.373 404 H HN 0.211 nan 8.280 nan 0.000 0.605 405 A N 3.399 125.955 122.820 -0.440 0.000 2.093 405 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 405 A C 0.714 178.268 177.584 -0.050 0.000 1.162 405 A CA 1.646 53.533 52.037 -0.249 0.000 0.655 405 A CB -0.208 18.592 19.000 -0.333 0.000 0.805 405 A HN 0.746 nan 8.150 nan 0.000 0.461 406 Q N -1.820 118.058 119.800 0.130 0.000 2.337 406 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 406 Q C -0.075 176.090 176.000 0.275 0.000 1.043 406 Q CA -0.326 55.639 55.803 0.271 0.000 0.794 406 Q CB 1.856 30.861 28.738 0.445 0.000 1.281 406 Q HN 0.290 nan 8.270 nan 0.000 0.446 407 Q N 0.347 120.256 119.800 0.181 0.000 2.113 407 Q HA 0.207 4.546 4.340 -0.000 0.000 0.225 407 Q C 0.578 176.665 176.000 0.145 0.000 0.786 407 Q CA 0.126 56.025 55.803 0.161 0.000 0.989 407 Q CB 1.074 29.891 28.738 0.130 0.000 1.174 407 Q HN 0.580 nan 8.270 nan 0.000 0.470 408 S N 1.039 116.820 115.700 0.135 0.000 2.400 408 S HA -0.049 4.421 4.470 -0.000 0.000 0.232 408 S C 1.902 176.581 174.600 0.131 0.000 1.025 408 S CA 0.902 59.172 58.200 0.116 0.000 0.993 408 S CB 0.004 63.267 63.200 0.105 0.000 0.808 408 S HN 0.325 nan 8.310 nan 0.000 0.478 409 I N 1.073 121.745 120.570 0.169 0.000 2.162 409 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 409 I C 2.654 178.997 176.117 0.378 0.000 1.076 409 I CA 1.081 62.542 61.300 0.269 0.000 1.353 409 I CB -0.412 37.718 38.000 0.216 0.000 1.063 409 I HN 0.175 nan 8.210 nan 0.000 0.408 410 R N 0.677 121.401 120.500 0.374 0.000 2.119 410 R HA -0.214 4.126 4.340 -0.000 0.000 0.246 410 R C 2.249 178.624 176.300 0.125 0.000 1.146 410 R CA 1.529 57.788 56.100 0.266 0.000 0.962 410 R CB -0.352 30.090 30.300 0.237 0.000 0.863 410 R HN 0.401 nan 8.270 nan 0.000 0.442 411 E N 0.821 121.094 120.200 0.122 0.000 2.012 411 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 411 E C 1.793 178.412 176.600 0.032 0.000 1.007 411 E CA 1.178 57.619 56.400 0.069 0.000 0.816 411 E CB -0.349 29.392 29.700 0.069 0.000 0.762 411 E HN 0.266 nan 8.360 nan 0.000 0.451 412 K N -0.087 120.333 120.400 0.033 0.000 2.049 412 K HA -0.229 4.091 4.320 -0.000 0.000 0.219 412 K C 1.729 178.190 176.600 -0.232 0.000 1.056 412 K CA 1.851 58.084 56.287 -0.090 0.000 0.946 412 K CB -0.378 32.077 32.500 -0.074 0.000 0.723 412 K HN 0.111 nan 8.250 nan 0.000 0.453 413 Y N 0.524 120.703 120.300 -0.202 0.000 2.470 413 Y HA 0.104 4.654 4.550 -0.000 0.000 0.302 413 Y C 1.246 177.024 175.900 -0.203 0.000 1.194 413 Y CA 0.268 58.176 58.100 -0.320 0.000 1.271 413 Y CB 0.443 38.579 38.460 -0.540 0.000 1.092 413 Y HN 0.091 nan 8.280 nan 0.000 0.513 414 K N -0.290 120.083 120.400 -0.045 0.000 2.262 414 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 414 K C 0.806 177.411 176.600 0.007 0.000 1.049 414 K CA -0.015 56.265 56.287 -0.012 0.000 0.979 414 K CB 0.086 32.586 32.500 0.000 0.000 0.773 414 K HN 0.246 nan 8.250 nan 0.000 0.474 415 N N 1.275 119.981 118.700 0.009 0.000 2.265 415 N HA -0.098 4.642 4.740 -0.000 0.000 0.231 415 N C 0.818 176.329 175.510 0.001 0.000 1.266 415 N CA 0.371 53.432 53.050 0.019 0.000 0.862 415 N CB 0.791 39.308 38.487 0.050 0.000 1.100 415 N HN 0.067 nan 8.380 nan 0.000 0.439 416 S N 2.354 118.033 115.700 -0.036 0.000 2.419 416 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 416 S C 1.645 176.113 174.600 -0.220 0.000 1.016 416 S CA 0.825 58.978 58.200 -0.079 0.000 0.974 416 S CB -0.093 63.074 63.200 -0.056 0.000 0.786 416 S HN 0.700 nan 8.310 nan 0.000 0.492 417 K N 0.309 120.571 120.400 -0.229 0.000 2.360 417 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 417 K C 0.261 176.424 176.600 -0.728 0.000 1.046 417 K CA 1.020 57.037 56.287 -0.450 0.000 0.945 417 K CB -0.109 32.118 32.500 -0.455 0.000 0.750 417 K HN 0.568 nan 8.250 nan 0.000 0.464 418 Y N -0.820 119.264 120.300 -0.359 0.000 2.641 418 Y HA 0.178 4.728 4.550 -0.000 0.000 0.248 418 Y C -0.321 175.516 175.900 -0.104 0.000 1.170 418 Y CA -0.499 57.450 58.100 -0.252 0.000 1.201 418 Y CB 0.553 38.871 38.460 -0.237 0.000 1.232 418 Y HN 0.147 nan 8.280 nan 0.000 0.537 419 H N -1.361 117.767 119.070 0.097 0.000 2.992 419 H HA -0.177 4.379 4.556 -0.000 0.000 0.266 419 H C 1.760 177.129 175.328 0.069 0.000 1.200 419 H CA 0.777 56.865 56.048 0.066 0.000 1.135 419 H CB -1.593 28.210 29.762 0.069 0.000 1.282 419 H HN 0.594 nan 8.280 nan 0.000 0.351 420 G N -0.255 108.621 108.800 0.128 0.000 2.180 420 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.263 420 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.263 420 G C 1.350 176.287 174.900 0.061 0.000 0.989 420 G CA 1.609 46.754 45.100 0.075 0.000 0.692 420 G HN 1.047 nan 8.290 nan 0.000 0.526 421 V N -1.006 118.970 119.914 0.103 0.000 2.764 421 V HA -0.154 3.966 4.120 -0.000 0.000 0.261 421 V C 2.566 178.609 176.094 -0.085 0.000 1.108 421 V CA 2.734 65.072 62.300 0.062 0.000 1.129 421 V CB -0.975 30.922 31.823 0.123 0.000 0.701 421 V HN 1.324 nan 8.190 nan 0.000 0.495 422 S N -0.706 114.855 115.700 -0.232 0.000 2.603 422 S HA 0.245 4.715 4.470 -0.000 0.000 0.220 422 S C 1.485 176.055 174.600 -0.051 0.000 0.967 422 S CA 0.785 58.755 58.200 -0.384 0.000 0.920 422 S CB -0.212 62.627 63.200 -0.600 0.000 0.773 422 S HN 0.623 nan 8.310 nan 0.000 0.529 423 L N -0.236 120.991 121.223 0.008 0.000 2.362 423 L HA 0.334 4.674 4.340 -0.000 0.000 0.204 423 L C 0.225 177.137 176.870 0.070 0.000 1.060 423 L CA -0.381 54.485 54.840 0.045 0.000 0.827 423 L CB -0.560 41.520 42.059 0.036 0.000 1.027 423 L HN 0.193 nan 8.230 nan 0.000 0.474 424 L N 1.223 122.497 121.223 0.085 0.000 3.088 424 L HA -0.266 4.074 4.340 -0.000 0.000 0.376 424 L C 0.299 177.240 176.870 0.119 0.000 1.239 424 L CA 1.123 56.032 54.840 0.114 0.000 0.807 424 L CB -0.692 41.462 42.059 0.159 0.000 1.047 424 L HN 0.230 nan 8.230 nan 0.000 0.635 425 N N 2.786 121.535 118.700 0.082 0.000 2.437 425 N HA 0.403 5.143 4.740 -0.000 0.000 0.259 425 N C -2.382 173.112 175.510 -0.027 0.000 0.983 425 N CA -1.296 51.763 53.050 0.015 0.000 0.937 425 N CB 0.961 39.459 38.487 0.017 0.000 1.122 425 N HN 0.398 nan 8.380 nan 0.000 0.499 426 P HA 0.073 nan 4.420 nan 0.000 0.266 426 P C -2.522 174.770 177.300 -0.013 0.000 1.193 426 P CA -0.653 62.233 63.100 -0.357 0.000 0.770 426 P CB -0.106 31.196 31.700 -0.663 0.000 0.836 427 P HA 0.027 nan 4.420 nan 0.000 0.269 427 P C 0.416 177.869 177.300 0.254 0.000 1.209 427 P CA 0.161 63.374 63.100 0.189 0.000 0.776 427 P CB 0.428 32.290 31.700 0.271 0.000 0.876 428 E N -0.298 120.013 120.200 0.185 0.000 2.299 428 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 428 E C 0.667 177.423 176.600 0.260 0.000 0.998 428 E CA 0.502 57.007 56.400 0.175 0.000 0.851 428 E CB -0.096 29.659 29.700 0.091 0.000 0.795 428 E HN 0.592 nan 8.360 nan 0.000 0.492 429 T N -3.070 111.613 114.554 0.214 0.000 2.787 429 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 429 T C 0.067 174.748 174.700 -0.032 0.000 1.221 429 T CA -0.904 61.284 62.100 0.147 0.000 1.006 429 T CB 1.161 70.094 68.868 0.108 0.000 1.328 429 T HN 0.011 nan 8.240 nan 0.000 0.509 430 L N -0.013 121.115 121.223 -0.157 0.000 2.749 430 L HA 0.442 4.782 4.340 -0.000 0.000 0.242 430 L C 0.652 177.340 176.870 -0.305 0.000 1.103 430 L CA -0.211 54.348 54.840 -0.467 0.000 0.906 430 L CB 0.041 41.830 42.059 -0.451 0.000 1.228 430 L HN 0.847 nan 8.230 nan 0.000 0.517 431 N N 1.974 120.636 118.700 -0.063 0.000 2.648 431 N HA -0.142 4.598 4.740 -0.000 0.000 0.265 431 N C -1.008 174.477 175.510 -0.042 0.000 1.100 431 N CA 0.524 53.575 53.050 0.001 0.000 0.715 431 N CB -0.395 38.150 38.487 0.097 0.000 0.881 431 N HN 0.105 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.189 121.223 -0.056 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 432 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502