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 2v22_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.846 176.094 -0.414 0.000 1.182 175 V CA 0.000 62.093 62.300 -0.345 0.000 1.235 175 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 176 P HA 0.103 nan 4.420 nan 0.000 0.272 176 P C 0.356 177.248 177.300 -0.680 0.000 1.225 176 P CA 0.490 63.167 63.100 -0.705 0.000 0.800 176 P CB 0.383 31.413 31.700 -1.118 0.000 0.894 177 D N -1.489 118.542 120.400 -0.615 0.000 2.323 177 D HA -0.022 4.618 4.640 -0.000 0.000 0.239 177 D C 0.424 176.626 176.300 -0.163 0.000 1.129 177 D CA 0.168 53.991 54.000 -0.294 0.000 0.865 177 D CB -0.892 39.839 40.800 -0.114 0.000 0.913 177 D HN 0.669 nan 8.370 nan 0.000 0.517 178 Y N -4.747 115.586 120.300 0.056 0.000 2.858 178 Y HA 0.363 4.913 4.550 0.000 0.000 0.270 178 Y C 1.166 177.178 175.900 0.187 0.000 1.063 178 Y CA -0.806 57.349 58.100 0.091 0.000 1.263 178 Y CB -0.390 38.105 38.460 0.058 0.000 1.378 178 Y HN -0.136 nan 8.280 nan 0.000 0.578 179 H N 1.815 120.901 119.070 0.026 0.000 2.290 179 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 179 H C 1.736 177.160 175.328 0.160 0.000 1.087 179 H CA 2.323 58.441 56.048 0.117 0.000 1.291 179 H CB 0.056 29.828 29.762 0.016 0.000 1.369 179 H HN 0.567 nan 8.280 nan 0.000 0.492 180 E N -0.072 120.273 120.200 0.241 0.000 2.065 180 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 180 E C 1.850 178.582 176.600 0.220 0.000 1.016 180 E CA 1.582 58.103 56.400 0.203 0.000 0.818 180 E CB 0.028 29.811 29.700 0.138 0.000 0.749 180 E HN 0.454 nan 8.360 nan 0.000 0.453 181 D N 0.099 120.623 120.400 0.207 0.000 2.123 181 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 181 D C 1.948 178.367 176.300 0.197 0.000 0.992 181 D CA 0.909 55.017 54.000 0.181 0.000 0.833 181 D CB -0.192 40.712 40.800 0.173 0.000 0.954 181 D HN 0.218 nan 8.370 nan 0.000 0.455 182 I N 0.233 120.940 120.570 0.229 0.000 2.202 182 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 182 I C 2.434 178.651 176.117 0.167 0.000 1.091 182 I CA 1.005 62.423 61.300 0.197 0.000 1.368 182 I CB -0.214 37.886 38.000 0.167 0.000 1.058 182 I HN 0.174 nan 8.210 nan 0.000 0.410 183 H N 0.433 119.557 119.070 0.090 0.000 2.457 183 H HA -0.106 4.450 4.556 0.000 0.000 0.294 183 H C 1.873 177.294 175.328 0.155 0.000 1.064 183 H CA 1.702 57.805 56.048 0.092 0.000 1.330 183 H CB 0.221 30.041 29.762 0.096 0.000 1.395 183 H HN 0.238 nan 8.280 nan 0.000 0.541 184 T N 0.113 114.708 114.554 0.069 0.000 2.942 184 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 184 T C 1.570 176.309 174.700 0.066 0.000 1.062 184 T CA 0.971 63.091 62.100 0.033 0.000 1.139 184 T CB -0.405 68.535 68.868 0.121 0.000 0.883 184 T HN 0.389 nan 8.240 nan 0.000 0.468 185 Y N 1.481 121.772 120.300 -0.015 0.000 2.314 185 Y HA 0.239 4.789 4.550 -0.000 0.000 0.294 185 Y C 1.817 177.714 175.900 -0.005 0.000 1.119 185 Y CA 0.386 58.485 58.100 -0.002 0.000 1.179 185 Y CB -0.444 38.020 38.460 0.006 0.000 1.025 185 Y HN 0.092 nan 8.280 nan 0.000 0.541 186 L N -0.368 120.799 121.223 -0.092 0.000 2.141 186 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 186 L C 2.515 179.418 176.870 0.055 0.000 1.094 186 L CA 0.910 55.666 54.840 -0.140 0.000 0.763 186 L CB -0.425 41.463 42.059 -0.285 0.000 0.908 186 L HN 0.048 nan 8.230 nan 0.000 0.437 187 R N 0.319 120.833 120.500 0.024 0.000 2.120 187 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 187 R C 2.013 178.304 176.300 -0.016 0.000 1.123 187 R CA 1.128 57.237 56.100 0.015 0.000 0.975 187 R CB -0.334 29.899 30.300 -0.113 0.000 0.866 187 R HN 0.524 nan 8.270 nan 0.000 0.446 188 E N -0.307 119.856 120.200 -0.061 0.000 2.046 188 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 188 E C 1.927 178.458 176.600 -0.115 0.000 0.982 188 E CA 0.868 57.227 56.400 -0.068 0.000 0.800 188 E CB 0.006 29.676 29.700 -0.051 0.000 0.756 188 E HN 0.065 nan 8.360 nan 0.000 0.449 189 M N 0.853 120.307 119.600 -0.243 0.000 2.229 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 189 M C 2.123 178.373 176.300 -0.084 0.000 1.063 189 M CA 1.408 56.569 55.300 -0.232 0.000 1.114 189 M CB -0.921 31.437 32.600 -0.403 0.000 1.387 189 M HN 0.180 nan 8.290 nan 0.000 0.420 190 E N -0.071 120.122 120.200 -0.012 0.000 2.204 190 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 190 E C 1.730 178.342 176.600 0.021 0.000 0.989 190 E CA 1.237 57.667 56.400 0.050 0.000 0.824 190 E CB -0.477 29.306 29.700 0.139 0.000 0.756 190 E HN 0.277 nan 8.360 nan 0.000 0.477 191 V N 1.493 121.409 119.914 0.004 0.000 2.548 191 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 191 V C 2.103 178.195 176.094 -0.003 0.000 1.055 191 V CA 1.954 64.256 62.300 0.004 0.000 1.065 191 V CB -0.400 31.426 31.823 0.005 0.000 0.681 191 V HN 0.260 nan 8.190 nan 0.000 0.462 192 K N -0.831 119.559 120.400 -0.015 0.000 2.243 192 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 192 K C 1.327 177.921 176.600 -0.010 0.000 1.051 192 K CA 0.921 57.199 56.287 -0.014 0.000 0.970 192 K CB -0.083 32.403 32.500 -0.023 0.000 0.755 192 K HN 0.379 nan 8.250 nan 0.000 0.465 193 C N 2.222 121.519 119.300 -0.006 0.000 2.404 193 C HA 0.223 4.683 4.460 -0.000 0.000 0.325 193 C C 0.379 175.380 174.990 0.019 0.000 1.363 193 C CA -0.879 58.142 59.018 0.005 0.000 1.775 193 C CB -1.333 26.412 27.740 0.007 0.000 2.254 193 C HN 0.227 nan 8.230 nan 0.000 0.568 194 K N 2.192 122.601 120.400 0.015 0.000 2.234 194 K HA 0.322 4.642 4.320 -0.000 0.000 0.282 194 K C -2.432 174.179 176.600 0.018 0.000 1.039 194 K CA -1.041 55.260 56.287 0.024 0.000 0.928 194 K CB 0.704 33.215 32.500 0.020 0.000 1.039 194 K HN 0.077 nan 8.250 nan 0.000 0.470 195 P HA 0.044 nan 4.420 nan 0.000 0.269 195 P C -1.169 176.166 177.300 0.058 0.000 1.209 195 P CA -0.256 62.862 63.100 0.031 0.000 0.776 195 P CB 0.459 32.213 31.700 0.090 0.000 0.876 196 K N 1.256 121.687 120.400 0.052 0.000 2.472 196 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 196 K C 1.129 177.820 176.600 0.152 0.000 1.028 196 K CA 0.219 56.554 56.287 0.079 0.000 1.045 196 K CB -0.150 32.390 32.500 0.068 0.000 0.902 196 K HN 0.124 nan 8.250 nan 0.000 0.478 197 V N 2.683 122.637 119.914 0.068 0.000 2.343 197 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 197 V C 2.165 178.261 176.094 0.004 0.000 1.051 197 V CA 2.207 64.522 62.300 0.024 0.000 1.036 197 V CB -0.958 30.841 31.823 -0.041 0.000 0.654 197 V HN 1.030 nan 8.190 nan 0.000 0.451 198 G N 0.176 108.987 108.800 0.018 0.000 2.549 198 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 198 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 198 G C 1.340 176.242 174.900 0.003 0.000 1.100 198 G CA 1.314 46.415 45.100 0.002 0.000 0.739 198 G HN 0.823 nan 8.290 nan 0.000 0.577 199 Y N -0.844 119.440 120.300 -0.026 0.000 2.293 199 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 199 Y C 2.397 178.289 175.900 -0.015 0.000 1.137 199 Y CA 1.323 59.411 58.100 -0.020 0.000 1.202 199 Y CB -0.400 38.050 38.460 -0.015 0.000 0.990 199 Y HN 0.142 nan 8.280 nan 0.000 0.537 200 M N 1.408 120.785 119.600 -0.372 0.000 2.254 200 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 200 M C 1.733 177.975 176.300 -0.098 0.000 1.066 200 M CA 1.321 56.451 55.300 -0.283 0.000 1.123 200 M CB -0.456 31.887 32.600 -0.429 0.000 1.388 200 M HN 0.242 nan 8.290 nan 0.000 0.425 201 K N -0.218 120.129 120.400 -0.089 0.000 2.103 201 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 201 K C 1.446 178.039 176.600 -0.011 0.000 1.048 201 K CA 1.332 57.592 56.287 -0.045 0.000 0.930 201 K CB -0.300 32.172 32.500 -0.048 0.000 0.716 201 K HN 0.421 nan 8.250 nan 0.000 0.444 202 K N 0.755 121.164 120.400 0.015 0.000 2.404 202 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 202 K C 0.275 176.901 176.600 0.043 0.000 1.023 202 K CA 0.091 56.395 56.287 0.028 0.000 1.094 202 K CB 0.403 32.925 32.500 0.038 0.000 0.841 202 K HN 0.098 nan 8.250 nan 0.000 0.523 203 Q N 0.940 120.774 119.800 0.058 0.000 2.322 203 Q HA 0.109 4.449 4.340 -0.000 0.000 0.256 203 Q C -2.024 173.997 176.000 0.034 0.000 0.960 203 Q CA -1.600 54.241 55.803 0.063 0.000 0.934 203 Q CB 1.311 30.113 28.738 0.106 0.000 1.200 203 Q HN -0.027 nan 8.270 nan 0.000 0.435 204 P HA -0.136 nan 4.420 nan 0.000 0.215 204 P C 0.533 177.843 177.300 0.017 0.000 1.153 204 P CA 1.227 64.337 63.100 0.016 0.000 0.853 204 P CB 0.474 32.183 31.700 0.014 0.000 0.788 205 D N -1.766 118.650 120.400 0.025 0.000 2.417 205 D HA 0.115 4.755 4.640 -0.000 0.000 0.207 205 D C 0.659 176.976 176.300 0.027 0.000 1.075 205 D CA -0.045 53.969 54.000 0.024 0.000 0.851 205 D CB 0.236 41.052 40.800 0.027 0.000 0.976 205 D HN 0.143 nan 8.370 nan 0.000 0.505 206 I N -3.530 117.062 120.570 0.036 0.000 3.067 206 I HA 0.655 4.825 4.170 -0.000 0.000 0.312 206 I C -0.200 175.930 176.117 0.022 0.000 1.073 206 I CA -0.811 60.512 61.300 0.039 0.000 1.016 206 I CB 2.312 40.352 38.000 0.067 0.000 1.227 206 I HN -0.336 nan 8.210 nan 0.000 0.456 207 T N 0.185 114.748 114.554 0.014 0.000 2.900 207 T HA 0.366 4.716 4.350 -0.000 0.000 0.303 207 T C 0.340 175.027 174.700 -0.020 0.000 1.142 207 T CA -0.549 61.543 62.100 -0.014 0.000 1.007 207 T CB 1.484 70.346 68.868 -0.010 0.000 1.156 207 T HN 0.836 nan 8.240 nan 0.000 0.490 208 N N 1.097 119.765 118.700 -0.053 0.000 2.091 208 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 208 N C 1.955 177.468 175.510 0.006 0.000 1.021 208 N CA 1.467 54.491 53.050 -0.043 0.000 0.862 208 N CB -0.062 38.387 38.487 -0.063 0.000 1.018 208 N HN 0.435 nan 8.380 nan 0.000 0.429 209 S N 0.398 116.101 115.700 0.006 0.000 2.383 209 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 209 S C 1.841 176.465 174.600 0.040 0.000 1.030 209 S CA 1.069 59.284 58.200 0.024 0.000 1.002 209 S CB -0.106 63.097 63.200 0.005 0.000 0.829 209 S HN 0.250 nan 8.310 nan 0.000 0.467 210 M N 0.250 119.869 119.600 0.033 0.000 2.175 210 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 210 M C 2.415 178.753 176.300 0.064 0.000 1.063 210 M CA 1.242 56.568 55.300 0.043 0.000 1.119 210 M CB -0.377 32.245 32.600 0.036 0.000 1.377 210 M HN 0.270 nan 8.290 nan 0.000 0.415 211 R N 0.887 121.427 120.500 0.067 0.000 2.083 211 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 211 R C 2.216 178.572 176.300 0.093 0.000 1.137 211 R CA 1.794 57.946 56.100 0.088 0.000 0.951 211 R CB -0.345 30.004 30.300 0.082 0.000 0.851 211 R HN 0.347 nan 8.270 nan 0.000 0.434 212 A N 1.194 124.069 122.820 0.091 0.000 1.903 212 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 212 A C 2.195 179.853 177.584 0.124 0.000 1.191 212 A CA 1.804 53.911 52.037 0.116 0.000 0.638 212 A CB -0.615 18.482 19.000 0.161 0.000 0.823 212 A HN 0.419 nan 8.150 nan 0.000 0.451 213 I N -1.146 119.493 120.570 0.115 0.000 2.252 213 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 213 I C 2.441 178.656 176.117 0.163 0.000 1.102 213 I CA 1.205 62.578 61.300 0.123 0.000 1.385 213 I CB -0.240 37.808 38.000 0.080 0.000 1.064 213 I HN 0.432 nan 8.210 nan 0.000 0.414 214 L N 0.483 121.794 121.223 0.147 0.000 2.017 214 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 214 L C 2.350 179.373 176.870 0.256 0.000 1.073 214 L CA 1.836 56.799 54.840 0.204 0.000 0.745 214 L CB -0.461 41.687 42.059 0.149 0.000 0.894 214 L HN -0.043 nan 8.230 nan 0.000 0.432 215 V N 0.068 120.078 119.914 0.160 0.000 2.358 215 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 215 V C 2.442 178.596 176.094 0.100 0.000 1.047 215 V CA 1.991 64.355 62.300 0.106 0.000 1.035 215 V CB -0.829 31.024 31.823 0.049 0.000 0.658 215 V HN 0.619 nan 8.190 nan 0.000 0.452 216 D N -1.134 119.337 120.400 0.118 0.000 2.117 216 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 216 D C 2.006 178.396 176.300 0.150 0.000 0.987 216 D CA 1.581 55.646 54.000 0.108 0.000 0.829 216 D CB -0.085 40.783 40.800 0.114 0.000 0.961 216 D HN 0.588 nan 8.370 nan 0.000 0.460 217 W N 1.477 122.808 121.300 0.050 0.000 2.350 217 W HA -0.133 4.527 4.660 -0.000 0.000 0.289 217 W C 2.118 178.682 176.519 0.075 0.000 1.215 217 W CA 1.078 58.461 57.345 0.062 0.000 1.236 217 W CB -0.456 29.044 29.460 0.067 0.000 1.130 217 W HN 0.000 nan 8.180 nan 0.000 0.541 218 L N -0.808 120.406 121.223 -0.014 0.000 2.179 218 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 218 L C 2.297 179.080 176.870 -0.145 0.000 1.096 218 L CA 0.704 55.446 54.840 -0.165 0.000 0.779 218 L CB -1.041 41.024 42.059 0.008 0.000 0.922 218 L HN -0.202 nan 8.230 nan 0.000 0.443 219 V N -0.279 119.595 119.914 -0.068 0.000 2.252 219 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 219 V C 2.555 178.604 176.094 -0.075 0.000 1.056 219 V CA 1.786 64.060 62.300 -0.044 0.000 1.022 219 V CB -0.518 31.303 31.823 -0.003 0.000 0.641 219 V HN 0.432 nan 8.190 nan 0.000 0.445 220 E N 0.060 120.195 120.200 -0.110 0.000 2.070 220 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 220 E C 2.299 178.784 176.600 -0.192 0.000 1.004 220 E CA 1.676 57.997 56.400 -0.132 0.000 0.805 220 E CB -0.589 29.032 29.700 -0.132 0.000 0.744 220 E HN 0.505 nan 8.360 nan 0.000 0.451 221 V N 0.848 120.559 119.914 -0.339 0.000 2.343 221 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 221 V C 2.415 178.476 176.094 -0.056 0.000 1.051 221 V CA 1.855 63.998 62.300 -0.262 0.000 1.036 221 V CB -1.176 30.348 31.823 -0.497 0.000 0.654 221 V HN 0.342 nan 8.190 nan 0.000 0.451 222 G N -0.029 108.737 108.800 -0.056 0.000 2.553 222 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 222 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 222 G C 1.461 176.371 174.900 0.017 0.000 1.195 222 G CA 1.065 46.175 45.100 0.016 0.000 0.779 222 G HN 0.473 nan 8.290 nan 0.000 0.577 223 E N 0.345 120.533 120.200 -0.019 0.000 2.085 223 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 223 E C 2.342 178.902 176.600 -0.066 0.000 0.994 223 E CA 0.764 57.149 56.400 -0.025 0.000 0.801 223 E CB -0.356 29.326 29.700 -0.029 0.000 0.743 223 E HN 0.609 nan 8.360 nan 0.000 0.453 224 E N -0.461 119.660 120.200 -0.132 0.000 2.072 224 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 224 E C 1.098 177.476 176.600 -0.369 0.000 0.985 224 E CA 0.699 56.933 56.400 -0.278 0.000 0.801 224 E CB 0.022 29.474 29.700 -0.414 0.000 0.750 224 E HN 0.359 nan 8.360 nan 0.000 0.452 225 Y N 0.056 120.312 120.300 -0.073 0.000 2.468 225 Y HA 0.164 4.714 4.550 0.000 0.000 0.268 225 Y C 0.293 176.173 175.900 -0.033 0.000 1.177 225 Y CA -0.032 58.023 58.100 -0.074 0.000 1.265 225 Y CB 0.435 38.812 38.460 -0.139 0.000 1.103 225 Y HN -0.130 nan 8.280 nan 0.000 0.522 226 K N 0.827 121.262 120.400 0.058 0.000 3.077 226 K HA -0.208 4.112 4.320 -0.000 0.000 0.264 226 K C -0.690 175.959 176.600 0.082 0.000 1.008 226 K CA 0.109 56.428 56.287 0.053 0.000 0.740 226 K CB -1.678 30.841 32.500 0.032 0.000 1.273 226 K HN 0.371 nan 8.250 nan 0.000 0.477 227 L N 1.058 122.340 121.223 0.099 0.000 2.453 227 L HA 0.121 4.461 4.340 -0.000 0.000 0.261 227 L C 1.342 178.270 176.870 0.097 0.000 1.179 227 L CA -0.687 54.217 54.840 0.106 0.000 0.813 227 L CB 0.378 42.511 42.059 0.123 0.000 1.110 227 L HN 0.134 nan 8.230 nan 0.000 0.466 228 Q N 1.185 121.043 119.800 0.097 0.000 2.428 228 Q HA -0.024 4.316 4.340 -0.000 0.000 0.276 228 Q C 0.723 176.799 176.000 0.126 0.000 1.059 228 Q CA 0.054 55.918 55.803 0.102 0.000 0.923 228 Q CB 0.278 29.070 28.738 0.089 0.000 1.283 228 Q HN 0.468 nan 8.270 nan 0.000 0.447 229 N N 1.541 120.334 118.700 0.155 0.000 2.149 229 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 229 N C 1.424 177.064 175.510 0.217 0.000 1.019 229 N CA 1.284 54.456 53.050 0.203 0.000 0.857 229 N CB 0.022 38.660 38.487 0.250 0.000 0.997 229 N HN 0.575 nan 8.380 nan 0.000 0.426 230 E N 0.284 120.563 120.200 0.132 0.000 2.150 230 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 230 E C 1.448 178.115 176.600 0.111 0.000 0.985 230 E CA 1.235 57.694 56.400 0.099 0.000 0.814 230 E CB -0.290 29.443 29.700 0.055 0.000 0.752 230 E HN 0.249 nan 8.360 nan 0.000 0.466 231 T N 1.284 115.901 114.554 0.105 0.000 2.720 231 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 231 T C 1.741 176.457 174.700 0.026 0.000 1.037 231 T CA 1.215 63.360 62.100 0.076 0.000 1.144 231 T CB -0.314 68.614 68.868 0.100 0.000 0.864 231 T HN 0.190 nan 8.240 nan 0.000 0.444 232 L N -0.067 121.192 121.223 0.059 0.000 2.046 232 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 232 L C 2.464 179.285 176.870 -0.081 0.000 1.077 232 L CA 1.868 56.704 54.840 -0.006 0.000 0.747 232 L CB -0.331 41.737 42.059 0.014 0.000 0.896 232 L HN 0.348 nan 8.230 nan 0.000 0.432 233 H N -0.712 118.314 119.070 -0.073 0.000 2.395 233 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 233 H C 2.158 177.372 175.328 -0.191 0.000 1.070 233 H CA 1.431 57.423 56.048 -0.094 0.000 1.356 233 H CB 0.025 29.750 29.762 -0.061 0.000 1.401 233 H HN 0.247 nan 8.280 nan 0.000 0.524 234 L N -0.579 120.547 121.223 -0.161 0.000 2.072 234 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 234 L C 2.692 178.998 176.870 -0.941 0.000 1.079 234 L CA 0.825 55.358 54.840 -0.511 0.000 0.752 234 L CB -0.479 41.295 42.059 -0.474 0.000 0.906 234 L HN 0.296 nan 8.230 nan 0.000 0.436 235 A N -0.014 122.456 122.820 -0.584 0.000 1.892 235 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 235 A C 2.318 179.753 177.584 -0.250 0.000 1.188 235 A CA 2.159 53.951 52.037 -0.409 0.000 0.631 235 A CB -1.012 17.895 19.000 -0.155 0.000 0.822 235 A HN 0.194 nan 8.150 nan 0.000 0.447 236 V N 1.367 121.173 119.914 -0.180 0.000 2.490 236 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 236 V C 2.494 178.553 176.094 -0.058 0.000 1.061 236 V CA 2.056 64.304 62.300 -0.086 0.000 1.064 236 V CB -1.068 30.698 31.823 -0.096 0.000 0.670 236 V HN 0.767 nan 8.190 nan 0.000 0.461 237 N N -0.032 118.594 118.700 -0.125 0.000 2.084 237 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 237 N C 1.992 177.553 175.510 0.086 0.000 1.030 237 N CA 1.771 54.798 53.050 -0.039 0.000 0.849 237 N CB -0.187 38.258 38.487 -0.071 0.000 1.012 237 N HN 0.461 nan 8.380 nan 0.000 0.423 238 Y N 1.597 121.872 120.300 -0.042 0.000 2.128 238 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 238 Y C 2.554 178.446 175.900 -0.013 0.000 1.154 238 Y CA 0.437 58.507 58.100 -0.050 0.000 1.149 238 Y CB -0.960 37.447 38.460 -0.090 0.000 0.976 238 Y HN 0.076 nan 8.280 nan 0.000 0.505 239 I N -0.055 120.594 120.570 0.133 0.000 2.179 239 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 239 I C 1.946 178.106 176.117 0.073 0.000 1.088 239 I CA 1.610 62.967 61.300 0.093 0.000 1.357 239 I CB -0.390 37.652 38.000 0.069 0.000 1.051 239 I HN 0.108 nan 8.210 nan 0.000 0.409 240 D N 0.599 121.030 120.400 0.052 0.000 2.218 240 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 240 D C 2.327 178.513 176.300 -0.190 0.000 0.976 240 D CA 1.092 55.072 54.000 -0.033 0.000 0.853 240 D CB -0.125 40.747 40.800 0.120 0.000 0.939 240 D HN 0.317 nan 8.370 nan 0.000 0.481 241 R N -0.593 119.879 120.500 -0.046 0.000 2.075 241 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 241 R C 2.176 178.421 176.300 -0.091 0.000 1.114 241 R CA 0.330 56.392 56.100 -0.064 0.000 0.972 241 R CB -0.391 29.914 30.300 0.009 0.000 0.869 241 R HN 0.088 nan 8.270 nan 0.000 0.437 242 F N 1.523 121.387 119.950 -0.144 0.000 2.043 242 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 242 F C 1.729 177.410 175.800 -0.198 0.000 1.121 242 F CA 1.703 59.617 58.000 -0.143 0.000 1.199 242 F CB -0.184 38.756 39.000 -0.100 0.000 0.968 242 F HN -0.085 nan 8.300 nan 0.000 0.478 243 L N -0.597 120.572 121.223 -0.090 0.000 2.456 243 L HA -0.159 4.181 4.340 -0.000 0.000 0.224 243 L C 2.209 178.730 176.870 -0.582 0.000 1.148 243 L CA 0.731 55.410 54.840 -0.269 0.000 0.825 243 L CB -0.752 41.230 42.059 -0.128 0.000 0.937 243 L HN 0.087 nan 8.230 nan 0.000 0.450 244 S N -0.478 114.831 115.700 -0.652 0.000 2.447 244 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 244 S C 1.921 176.381 174.600 -0.234 0.000 1.006 244 S CA 1.466 59.411 58.200 -0.425 0.000 0.957 244 S CB -0.014 63.011 63.200 -0.292 0.000 0.773 244 S HN 0.652 nan 8.310 nan 0.000 0.507 245 S N -0.869 114.663 115.700 -0.281 0.000 2.604 245 S HA 0.404 4.874 4.470 -0.000 0.000 0.235 245 S C 0.230 174.658 174.600 -0.286 0.000 1.043 245 S CA -0.422 57.632 58.200 -0.243 0.000 0.997 245 S CB 0.287 63.349 63.200 -0.230 0.000 0.956 245 S HN 0.134 nan 8.310 nan 0.000 0.535 246 M N 2.340 121.706 119.600 -0.389 0.000 2.311 246 M HA 0.502 4.981 4.480 -0.000 0.000 0.325 246 M C -0.700 175.509 176.300 -0.151 0.000 1.061 246 M CA -0.328 54.767 55.300 -0.343 0.000 0.957 246 M CB 1.415 33.609 32.600 -0.677 0.000 1.646 246 M HN -0.057 nan 8.290 nan 0.000 0.434 247 S N 2.017 117.675 115.700 -0.069 0.000 2.533 247 S HA 0.424 4.894 4.470 -0.000 0.000 0.282 247 S C 0.007 174.630 174.600 0.040 0.000 1.304 247 S CA -0.517 57.683 58.200 0.001 0.000 1.063 247 S CB 0.421 63.623 63.200 0.003 0.000 0.881 247 S HN 0.490 nan 8.310 nan 0.000 0.493 248 V N 4.558 124.517 119.914 0.075 0.000 2.588 248 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 248 V C -0.404 175.733 176.094 0.072 0.000 1.042 248 V CA -0.912 61.446 62.300 0.097 0.000 0.877 248 V CB 1.734 33.645 31.823 0.147 0.000 0.996 248 V HN 0.595 nan 8.190 nan 0.000 0.425 249 L N 4.579 125.837 121.223 0.060 0.000 2.436 249 L HA 0.415 4.755 4.340 -0.000 0.000 0.265 249 L C 1.926 178.827 176.870 0.052 0.000 1.168 249 L CA 0.222 55.091 54.840 0.049 0.000 0.815 249 L CB 0.593 42.677 42.059 0.041 0.000 1.109 249 L HN 0.796 nan 8.230 nan 0.000 0.462 250 R N 1.046 121.572 120.500 0.042 0.000 2.120 250 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 250 R C 1.387 177.713 176.300 0.043 0.000 1.123 250 R CA 1.426 57.549 56.100 0.039 0.000 0.975 250 R CB -0.797 29.517 30.300 0.025 0.000 0.866 250 R HN 0.750 nan 8.270 nan 0.000 0.446 251 G N 1.171 110.000 108.800 0.049 0.000 2.598 251 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 251 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 251 G C 1.037 176.022 174.900 0.143 0.000 1.131 251 G CA 0.022 45.164 45.100 0.070 0.000 0.785 251 G HN 0.175 nan 8.290 nan 0.000 0.539 252 K N 0.002 120.461 120.400 0.099 0.000 2.367 252 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 252 K C 1.861 178.459 176.600 -0.004 0.000 1.027 252 K CA -0.305 56.015 56.287 0.056 0.000 1.075 252 K CB -0.029 32.480 32.500 0.015 0.000 0.845 252 K HN 0.331 nan 8.250 nan 0.000 0.529 253 L N 1.780 123.027 121.223 0.039 0.000 2.141 253 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 253 L C 2.327 179.197 176.870 0.001 0.000 1.094 253 L CA 1.771 56.627 54.840 0.026 0.000 0.763 253 L CB -0.279 41.811 42.059 0.052 0.000 0.908 253 L HN 0.224 nan 8.230 nan 0.000 0.437 254 Q N -1.235 118.582 119.800 0.030 0.000 2.311 254 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 254 Q C 2.036 178.018 176.000 -0.030 0.000 0.954 254 Q CA 1.280 57.097 55.803 0.023 0.000 0.885 254 Q CB -0.121 28.630 28.738 0.021 0.000 0.963 254 Q HN 0.533 nan 8.270 nan 0.000 0.471 255 L N -0.381 120.650 121.223 -0.320 0.000 2.131 255 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 255 L C 1.925 178.560 176.870 -0.391 0.000 1.087 255 L CA 1.153 55.541 54.840 -0.753 0.000 0.767 255 L CB -0.380 40.912 42.059 -1.278 0.000 0.917 255 L HN 0.099 nan 8.230 nan 0.000 0.441 256 V N 0.411 120.142 119.914 -0.305 0.000 2.255 256 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 256 V C 2.631 178.605 176.094 -0.200 0.000 1.051 256 V CA 1.998 64.099 62.300 -0.332 0.000 1.018 256 V CB -1.805 29.834 31.823 -0.306 0.000 0.641 256 V HN 0.609 nan 8.190 nan 0.000 0.445 257 G N -0.737 108.028 108.800 -0.059 0.000 2.422 257 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 257 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 257 G C 1.679 176.636 174.900 0.096 0.000 1.146 257 G CA 1.475 46.611 45.100 0.060 0.000 0.769 257 G HN 0.481 nan 8.290 nan 0.000 0.547 258 T N 1.594 116.218 114.554 0.116 0.000 2.746 258 T HA 0.016 4.366 4.350 -0.000 0.000 0.267 258 T C 2.784 177.398 174.700 -0.144 0.000 1.039 258 T CA 1.485 63.655 62.100 0.117 0.000 1.142 258 T CB -0.300 68.689 68.868 0.201 0.000 0.866 258 T HN 0.363 nan 8.240 nan 0.000 0.444 259 A N 1.176 123.887 122.820 -0.182 0.000 1.968 259 A HA 0.317 4.637 4.320 -0.000 0.000 0.217 259 A C 2.598 180.059 177.584 -0.205 0.000 1.169 259 A CA 1.524 53.418 52.037 -0.238 0.000 0.638 259 A CB -0.927 17.920 19.000 -0.255 0.000 0.812 259 A HN 0.486 nan 8.150 nan 0.000 0.446 260 A N -0.719 122.019 122.820 -0.138 0.000 1.858 260 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 260 A C 2.139 179.719 177.584 -0.007 0.000 1.190 260 A CA 2.237 54.270 52.037 -0.007 0.000 0.617 260 A CB -0.558 18.453 19.000 0.019 0.000 0.827 260 A HN 0.453 nan 8.150 nan 0.000 0.443 261 M N -0.775 118.781 119.600 -0.074 0.000 2.082 261 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 261 M C 1.931 178.064 176.300 -0.278 0.000 1.069 261 M CA 1.708 56.953 55.300 -0.092 0.000 1.102 261 M CB -0.765 31.845 32.600 0.017 0.000 1.336 261 M HN 0.429 nan 8.290 nan 0.000 0.404 262 L N -0.268 120.562 121.223 -0.656 0.000 1.990 262 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 262 L C 2.100 178.841 176.870 -0.215 0.000 1.072 262 L CA 2.034 56.443 54.840 -0.719 0.000 0.755 262 L CB -0.978 40.630 42.059 -0.752 0.000 0.889 262 L HN 0.413 nan 8.230 nan 0.000 0.432 263 L N -0.646 120.511 121.223 -0.110 0.000 2.017 263 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 263 L C 2.696 179.673 176.870 0.178 0.000 1.073 263 L CA 1.269 56.116 54.840 0.011 0.000 0.745 263 L CB -0.985 41.035 42.059 -0.064 0.000 0.894 263 L HN 0.396 nan 8.230 nan 0.000 0.432 264 A N -0.574 122.396 122.820 0.250 0.000 1.940 264 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 264 A C 2.504 180.204 177.584 0.194 0.000 1.176 264 A CA 2.215 54.389 52.037 0.228 0.000 0.631 264 A CB -0.640 18.354 19.000 -0.010 0.000 0.814 264 A HN 0.409 nan 8.150 nan 0.000 0.446 265 S N -0.148 115.636 115.700 0.140 0.000 2.348 265 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 265 S C 1.947 176.637 174.600 0.150 0.000 1.033 265 S CA 1.665 59.960 58.200 0.159 0.000 1.010 265 S CB -0.291 63.038 63.200 0.215 0.000 0.891 265 S HN 0.657 nan 8.310 nan 0.000 0.442 266 K N 0.309 120.790 120.400 0.134 0.000 2.044 266 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 266 K C 1.898 178.585 176.600 0.145 0.000 1.049 266 K CA 1.642 58.001 56.287 0.120 0.000 0.927 266 K CB -0.356 32.203 32.500 0.099 0.000 0.713 266 K HN 0.338 nan 8.250 nan 0.000 0.443 267 F N 1.584 121.569 119.950 0.058 0.000 2.146 267 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 267 F C 2.248 178.074 175.800 0.043 0.000 1.096 267 F CA 1.589 59.625 58.000 0.060 0.000 1.275 267 F CB 0.194 39.259 39.000 0.108 0.000 1.008 267 F HN -0.042 nan 8.300 nan 0.000 0.480 268 E N -0.200 120.139 120.200 0.230 0.000 2.340 268 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 268 E C 0.222 176.845 176.600 0.038 0.000 0.961 268 E CA 0.069 56.546 56.400 0.128 0.000 0.905 268 E CB 0.039 29.873 29.700 0.223 0.000 0.884 268 E HN 0.199 nan 8.360 nan 0.000 0.491 269 E N 0.374 120.603 120.200 0.049 0.000 2.313 269 E HA 0.115 4.465 4.350 -0.000 0.000 0.272 269 E C 1.244 177.805 176.600 -0.065 0.000 1.038 269 E CA -0.180 56.233 56.400 0.023 0.000 0.863 269 E CB 1.177 30.923 29.700 0.076 0.000 1.060 269 E HN 0.186 nan 8.360 nan 0.000 0.402 270 I N 0.833 121.331 120.570 -0.120 0.000 2.208 270 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 270 I C 0.214 175.985 176.117 -0.575 0.000 1.097 270 I CA 1.489 62.584 61.300 -0.340 0.000 1.363 270 I CB -0.086 37.717 38.000 -0.328 0.000 1.051 270 I HN 0.332 nan 8.210 nan 0.000 0.413 271 Y N 0.899 121.218 120.300 0.031 0.000 2.315 271 Y HA 0.376 4.926 4.550 -0.000 0.000 0.324 271 Y C -2.353 173.578 175.900 0.051 0.000 1.062 271 Y CA -3.329 54.792 58.100 0.035 0.000 1.159 271 Y CB 0.689 39.165 38.460 0.027 0.000 1.145 271 Y HN -0.116 nan 8.280 nan 0.000 0.442 272 P HA 0.287 nan 4.420 nan 0.000 0.274 272 P C -2.643 174.751 177.300 0.156 0.000 1.231 272 P CA -1.436 61.772 63.100 0.181 0.000 0.790 272 P CB 0.677 32.483 31.700 0.176 0.000 0.951 273 P HA 0.209 nan 4.420 nan 0.000 0.272 273 P C -0.201 177.128 177.300 0.049 0.000 1.223 273 P CA -0.116 62.939 63.100 -0.075 0.000 0.784 273 P CB 0.451 31.830 31.700 -0.534 0.000 0.923 274 E N -0.013 120.185 120.200 -0.002 0.000 2.392 274 E HA 0.032 4.382 4.350 -0.000 0.000 0.259 274 E C 1.200 177.903 176.600 0.171 0.000 1.108 274 E CA -0.609 55.840 56.400 0.082 0.000 0.916 274 E CB 0.349 30.070 29.700 0.035 0.000 0.989 274 E HN 0.079 nan 8.360 nan 0.000 0.432 275 V N 1.782 121.818 119.914 0.204 0.000 2.278 275 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 275 V C 2.138 178.357 176.094 0.209 0.000 1.062 275 V CA 2.381 64.829 62.300 0.247 0.000 1.038 275 V CB -1.027 30.883 31.823 0.144 0.000 0.646 275 V HN 0.875 nan 8.190 nan 0.000 0.447 276 A N -0.532 122.363 122.820 0.125 0.000 2.032 276 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 276 A C 2.192 179.848 177.584 0.119 0.000 1.165 276 A CA 1.878 53.984 52.037 0.114 0.000 0.645 276 A CB -0.397 18.645 19.000 0.069 0.000 0.807 276 A HN 0.583 nan 8.150 nan 0.000 0.453 277 E N -1.324 118.879 120.200 0.005 0.000 2.216 277 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 277 E C 1.438 177.943 176.600 -0.157 0.000 0.988 277 E CA 0.621 56.943 56.400 -0.130 0.000 0.834 277 E CB -0.265 29.124 29.700 -0.518 0.000 0.772 277 E HN 0.724 nan 8.360 nan 0.000 0.479 278 F N 0.159 120.112 119.950 0.005 0.000 2.335 278 F HA -0.077 4.450 4.527 0.000 0.000 0.296 278 F C 2.323 178.234 175.800 0.184 0.000 1.091 278 F CA 0.356 58.396 58.000 0.066 0.000 1.399 278 F CB -0.355 38.663 39.000 0.031 0.000 1.067 278 F HN -0.172 nan 8.300 nan 0.000 0.520 279 V N -0.659 119.457 119.914 0.336 0.000 2.270 279 V HA -0.334 3.786 4.120 -0.000 0.000 0.245 279 V C 2.120 178.365 176.094 0.251 0.000 1.043 279 V CA 2.052 64.517 62.300 0.275 0.000 1.014 279 V CB -0.936 31.016 31.823 0.215 0.000 0.645 279 V HN 0.408 nan 8.190 nan 0.000 0.447 280 Y N 0.151 120.536 120.300 0.141 0.000 2.151 280 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 280 Y C 2.267 178.273 175.900 0.177 0.000 1.166 280 Y CA 1.887 60.065 58.100 0.130 0.000 1.163 280 Y CB -0.120 38.405 38.460 0.108 0.000 0.974 280 Y HN 0.166 nan 8.280 nan 0.000 0.511 281 I N 0.431 121.181 120.570 0.300 0.000 3.001 281 I HA -0.186 3.984 4.170 -0.000 0.000 0.268 281 I C 1.666 178.001 176.117 0.362 0.000 1.267 281 I CA 1.741 63.221 61.300 0.299 0.000 1.472 281 I CB -0.398 37.875 38.000 0.454 0.000 1.089 281 I HN 0.518 nan 8.210 nan 0.000 0.468 282 T N -3.456 111.273 114.554 0.291 0.000 3.107 282 T HA 0.005 4.355 4.350 -0.000 0.000 0.249 282 T C 0.771 175.457 174.700 -0.023 0.000 1.096 282 T CA 0.246 62.452 62.100 0.177 0.000 1.012 282 T CB 0.027 68.990 68.868 0.158 0.000 0.977 282 T HN 0.310 nan 8.240 nan 0.000 0.527 283 D N 1.373 121.721 120.400 -0.088 0.000 2.846 283 D HA -0.141 4.499 4.640 -0.000 0.000 0.231 283 D C -0.263 175.970 176.300 -0.110 0.000 1.102 283 D CA 0.850 54.759 54.000 -0.152 0.000 0.744 283 D CB -2.179 38.548 40.800 -0.123 0.000 1.092 283 D HN 0.506 nan 8.370 nan 0.000 0.437 284 D N -1.779 118.584 120.400 -0.061 0.000 2.882 284 D HA -0.209 4.431 4.640 -0.000 0.000 0.229 284 D C 1.208 177.448 176.300 -0.100 0.000 1.167 284 D CA 1.618 55.600 54.000 -0.031 0.000 0.759 284 D CB -0.944 39.847 40.800 -0.015 0.000 1.088 284 D HN 0.510 nan 8.370 nan 0.000 0.425 285 T N -1.601 112.832 114.554 -0.202 0.000 2.720 285 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 285 T C 0.698 175.044 174.700 -0.590 0.000 1.037 285 T CA 1.309 63.130 62.100 -0.464 0.000 1.144 285 T CB -0.017 68.404 68.868 -0.745 0.000 0.864 285 T HN 0.294 nan 8.240 nan 0.000 0.444 286 Y N 0.421 120.725 120.300 0.008 0.000 2.602 286 Y HA 0.500 5.050 4.550 -0.000 0.000 0.342 286 Y C 0.646 176.566 175.900 0.033 0.000 1.029 286 Y CA -1.927 56.182 58.100 0.015 0.000 1.080 286 Y CB 0.948 39.417 38.460 0.016 0.000 1.284 286 Y HN -0.079 nan 8.280 nan 0.000 0.485 287 T N -2.481 112.190 114.554 0.196 0.000 2.881 287 T HA 0.245 4.595 4.350 -0.000 0.000 0.278 287 T C 1.118 175.892 174.700 0.124 0.000 0.982 287 T CA -0.733 61.444 62.100 0.129 0.000 0.989 287 T CB 1.339 70.260 68.868 0.089 0.000 1.058 287 T HN 0.664 nan 8.240 nan 0.000 0.529 288 K N 0.592 121.052 120.400 0.102 0.000 2.127 288 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 288 K C 2.106 178.744 176.600 0.064 0.000 1.047 288 K CA 1.666 58.006 56.287 0.088 0.000 0.927 288 K CB -0.180 32.363 32.500 0.073 0.000 0.716 288 K HN 0.551 nan 8.250 nan 0.000 0.450 289 K N 0.174 120.607 120.400 0.056 0.000 2.186 289 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 289 K C 2.119 178.734 176.600 0.025 0.000 1.052 289 K CA 1.163 57.471 56.287 0.034 0.000 0.965 289 K CB 0.112 32.631 32.500 0.031 0.000 0.746 289 K HN 0.346 nan 8.250 nan 0.000 0.457 290 Q N 0.189 120.012 119.800 0.039 0.000 2.084 290 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 290 Q C 2.081 178.062 176.000 -0.033 0.000 0.978 290 Q CA 1.347 57.157 55.803 0.012 0.000 0.844 290 Q CB 0.024 28.792 28.738 0.051 0.000 0.898 290 Q HN 0.034 nan 8.270 nan 0.000 0.426 291 V N 0.757 120.668 119.914 -0.005 0.000 2.261 291 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 291 V C 2.128 178.194 176.094 -0.046 0.000 1.047 291 V CA 1.369 63.645 62.300 -0.039 0.000 1.015 291 V CB -0.523 31.312 31.823 0.020 0.000 0.642 291 V HN 0.305 nan 8.190 nan 0.000 0.446 292 L N -0.129 121.089 121.223 -0.009 0.000 2.081 292 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 292 L C 2.561 179.434 176.870 0.004 0.000 1.080 292 L CA 1.835 56.675 54.840 0.000 0.000 0.754 292 L CB -1.071 40.995 42.059 0.013 0.000 0.893 292 L HN 0.289 nan 8.230 nan 0.000 0.433 293 R N -1.809 118.685 120.500 -0.010 0.000 2.153 293 R HA -0.065 4.274 4.340 -0.000 0.000 0.218 293 R C 2.050 178.348 176.300 -0.003 0.000 1.072 293 R CA 0.915 57.015 56.100 -0.000 0.000 0.990 293 R CB -0.343 29.951 30.300 -0.010 0.000 0.889 293 R HN 0.280 nan 8.270 nan 0.000 0.452 294 M N 1.378 120.939 119.600 -0.064 0.000 2.254 294 M HA -0.093 4.387 4.480 -0.000 0.000 0.265 294 M C 1.945 178.156 176.300 -0.149 0.000 1.066 294 M CA 1.578 56.799 55.300 -0.132 0.000 1.123 294 M CB -0.163 32.303 32.600 -0.223 0.000 1.388 294 M HN 0.041 nan 8.290 nan 0.000 0.425 295 E N -0.969 119.162 120.200 -0.115 0.000 2.038 295 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 295 E C 2.107 178.634 176.600 -0.122 0.000 1.000 295 E CA 1.492 57.813 56.400 -0.131 0.000 0.803 295 E CB -0.392 29.258 29.700 -0.083 0.000 0.750 295 E HN 0.649 nan 8.360 nan 0.000 0.448 296 H N -0.016 118.985 119.070 -0.115 0.000 2.319 296 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 296 H C 2.394 177.670 175.328 -0.088 0.000 1.097 296 H CA 1.800 57.792 56.048 -0.093 0.000 1.285 296 H CB -0.047 29.692 29.762 -0.038 0.000 1.368 296 H HN 0.221 nan 8.280 nan 0.000 0.495 297 L N 0.643 121.892 121.223 0.042 0.000 2.083 297 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 297 L C 2.455 179.384 176.870 0.099 0.000 1.083 297 L CA 0.993 55.879 54.840 0.078 0.000 0.752 297 L CB -0.543 41.592 42.059 0.128 0.000 0.899 297 L HN -0.005 nan 8.230 nan 0.000 0.433 298 V N -0.444 119.452 119.914 -0.030 0.000 2.295 298 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 298 V C 2.566 178.549 176.094 -0.186 0.000 1.049 298 V CA 1.993 64.256 62.300 -0.061 0.000 1.024 298 V CB -0.629 31.017 31.823 -0.296 0.000 0.648 298 V HN 0.418 nan 8.190 nan 0.000 0.447 299 L N 0.033 121.026 121.223 -0.383 0.000 1.997 299 L HA -0.315 4.025 4.340 -0.000 0.000 0.216 299 L C 2.637 179.206 176.870 -0.502 0.000 1.074 299 L CA 2.516 56.945 54.840 -0.685 0.000 0.763 299 L CB -0.661 40.764 42.059 -1.058 0.000 0.890 299 L HN 0.357 nan 8.230 nan 0.000 0.434 300 K N -0.265 119.961 120.400 -0.289 0.000 2.057 300 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 300 K C 1.904 178.465 176.600 -0.065 0.000 1.049 300 K CA 1.420 57.643 56.287 -0.106 0.000 0.931 300 K CB -0.004 32.483 32.500 -0.023 0.000 0.714 300 K HN 0.080 nan 8.250 nan 0.000 0.440 301 V N 1.307 121.191 119.914 -0.050 0.000 2.591 301 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 301 V C 1.830 177.877 176.094 -0.078 0.000 1.053 301 V CA 1.205 63.465 62.300 -0.066 0.000 1.068 301 V CB -0.175 31.590 31.823 -0.096 0.000 0.689 301 V HN 0.327 nan 8.190 nan 0.000 0.462 302 L N 0.936 122.099 121.223 -0.101 0.000 2.645 302 L HA 0.067 4.407 4.340 -0.000 0.000 0.235 302 L C 1.256 178.071 176.870 -0.093 0.000 1.150 302 L CA 0.635 55.401 54.840 -0.124 0.000 0.911 302 L CB -1.230 40.694 42.059 -0.225 0.000 1.077 302 L HN 0.624 nan 8.230 nan 0.000 0.438 303 T N -3.564 110.962 114.554 -0.045 0.000 3.622 303 T HA -0.335 4.015 4.350 -0.000 0.000 0.380 303 T C 0.474 175.270 174.700 0.161 0.000 0.764 303 T CA 0.649 62.786 62.100 0.063 0.000 1.908 303 T CB -2.648 66.246 68.868 0.044 0.000 1.771 303 T HN 0.406 nan 8.240 nan 0.000 0.706 304 F N -0.988 118.892 119.950 -0.115 0.000 3.059 304 F HA -0.200 4.327 4.527 -0.000 0.000 0.290 304 F C 0.703 176.433 175.800 -0.117 0.000 0.786 304 F CA 1.402 59.330 58.000 -0.121 0.000 1.060 304 F CB -1.287 37.665 39.000 -0.080 0.000 1.327 304 F HN 0.506 nan 8.300 nan 0.000 0.409 305 D N 1.982 122.381 120.400 -0.001 0.000 2.435 305 D HA 0.270 4.910 4.640 -0.000 0.000 0.230 305 D C 1.157 177.367 176.300 -0.149 0.000 1.215 305 D CA 0.061 54.041 54.000 -0.034 0.000 0.947 305 D CB 0.403 41.191 40.800 -0.020 0.000 1.048 305 D HN 0.334 nan 8.370 nan 0.000 0.512 306 L N 0.507 121.613 121.223 -0.194 0.000 2.556 306 L HA 0.190 4.530 4.340 -0.000 0.000 0.226 306 L C 1.438 177.983 176.870 -0.541 0.000 1.089 306 L CA 0.021 54.614 54.840 -0.412 0.000 0.864 306 L CB 0.197 41.921 42.059 -0.558 0.000 1.067 306 L HN 0.168 nan 8.230 nan 0.000 0.477 307 A N 1.626 124.238 122.820 -0.346 0.000 3.037 307 A HA 0.581 4.901 4.320 -0.000 0.000 0.272 307 A C 0.626 178.167 177.584 -0.072 0.000 1.723 307 A CA -0.157 51.774 52.037 -0.176 0.000 1.413 307 A CB -0.787 18.346 19.000 0.220 0.000 1.112 307 A HN 0.222 nan 8.150 nan 0.000 0.606 308 A N 2.858 125.626 122.820 -0.087 0.000 2.328 308 A HA 0.651 4.971 4.320 -0.000 0.000 0.284 308 A C -2.555 175.012 177.584 -0.028 0.000 1.160 308 A CA -1.599 50.421 52.037 -0.028 0.000 0.818 308 A CB 0.024 19.036 19.000 0.021 0.000 1.087 308 A HN 0.461 nan 8.150 nan 0.000 0.504 309 P HA 0.224 nan 4.420 nan 0.000 0.268 309 P C -0.003 177.328 177.300 0.052 0.000 1.204 309 P CA 0.380 63.467 63.100 -0.023 0.000 0.768 309 P CB 0.818 32.552 31.700 0.058 0.000 0.842 310 T N -1.586 112.974 114.554 0.010 0.000 2.924 310 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 310 T C 1.101 175.846 174.700 0.076 0.000 1.045 310 T CA -0.799 61.332 62.100 0.050 0.000 1.015 310 T CB 0.703 69.560 68.868 -0.018 0.000 1.103 310 T HN -0.036 nan 8.240 nan 0.000 0.496 311 V N 1.691 121.666 119.914 0.101 0.000 2.313 311 V HA -0.250 3.870 4.120 -0.000 0.000 0.253 311 V C 2.779 178.790 176.094 -0.139 0.000 1.070 311 V CA 2.657 64.986 62.300 0.048 0.000 1.057 311 V CB -1.250 30.621 31.823 0.081 0.000 0.653 311 V HN 1.025 nan 8.190 nan 0.000 0.450 312 N N -0.531 117.926 118.700 -0.405 0.000 2.289 312 N HA -0.194 4.545 4.740 -0.000 0.000 0.184 312 N C 1.886 177.196 175.510 -0.333 0.000 1.016 312 N CA 1.460 54.232 53.050 -0.463 0.000 0.872 312 N CB -0.096 37.927 38.487 -0.772 0.000 0.973 312 N HN 0.610 nan 8.380 nan 0.000 0.433 313 Q N -1.302 118.314 119.800 -0.306 0.000 2.049 313 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 313 Q C 1.519 177.214 176.000 -0.508 0.000 0.971 313 Q CA 1.233 56.814 55.803 -0.371 0.000 0.833 313 Q CB -0.124 28.378 28.738 -0.394 0.000 0.896 313 Q HN 0.416 nan 8.270 nan 0.000 0.434 314 F N 0.774 120.489 119.950 -0.391 0.000 2.134 314 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 314 F C 2.068 177.246 175.800 -1.037 0.000 1.097 314 F CA 0.921 58.522 58.000 -0.664 0.000 1.264 314 F CB -0.347 38.271 39.000 -0.637 0.000 1.001 314 F HN 0.018 nan 8.300 nan 0.000 0.479 315 L N -0.629 120.207 121.223 -0.645 0.000 2.081 315 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 315 L C 2.315 178.482 176.870 -1.172 0.000 1.080 315 L CA 1.680 56.015 54.840 -0.842 0.000 0.754 315 L CB -1.077 40.615 42.059 -0.612 0.000 0.893 315 L HN 0.197 nan 8.230 nan 0.000 0.433 316 T N -1.351 112.778 114.554 -0.708 0.000 2.812 316 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 316 T C 1.896 176.428 174.700 -0.280 0.000 1.042 316 T CA 0.941 62.770 62.100 -0.451 0.000 1.140 316 T CB -0.044 68.690 68.868 -0.223 0.000 0.870 316 T HN 0.377 nan 8.240 nan 0.000 0.445 317 Q N -0.007 119.615 119.800 -0.297 0.000 2.020 317 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 317 Q C 2.185 178.208 176.000 0.039 0.000 0.982 317 Q CA 1.334 57.054 55.803 -0.138 0.000 0.838 317 Q CB -0.397 28.256 28.738 -0.142 0.000 0.899 317 Q HN 0.518 nan 8.270 nan 0.000 0.423 318 Y N 0.227 120.364 120.300 -0.273 0.000 2.102 318 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 318 Y C 2.212 177.943 175.900 -0.281 0.000 1.178 318 Y CA 0.493 58.348 58.100 -0.408 0.000 1.146 318 Y CB -1.092 36.969 38.460 -0.665 0.000 0.968 318 Y HN 0.102 nan 8.280 nan 0.000 0.504 319 F N -0.204 119.661 119.950 -0.142 0.000 2.214 319 F HA -0.249 4.278 4.527 0.000 0.000 0.302 319 F C 2.087 177.929 175.800 0.070 0.000 1.063 319 F CA 0.667 58.650 58.000 -0.029 0.000 1.319 319 F CB -1.524 37.502 39.000 0.042 0.000 1.046 319 F HN 0.076 nan 8.300 nan 0.000 0.505 320 L N -0.986 120.407 121.223 0.283 0.000 2.622 320 L HA -0.113 4.227 4.340 -0.000 0.000 0.233 320 L C 1.126 177.989 176.870 -0.012 0.000 1.156 320 L CA 0.667 55.594 54.840 0.145 0.000 0.866 320 L CB -0.660 41.469 42.059 0.116 0.000 0.980 320 L HN 0.262 nan 8.230 nan 0.000 0.448 321 H N -0.766 118.350 119.070 0.077 0.000 2.567 321 H HA 0.265 4.821 4.556 -0.000 0.000 0.267 321 H C 0.092 175.496 175.328 0.126 0.000 1.148 321 H CA -0.218 55.856 56.048 0.044 0.000 1.031 321 H CB 0.719 30.447 29.762 -0.056 0.000 1.691 321 H HN 0.427 nan 8.280 nan 0.000 0.588 322 Q N 2.090 122.039 119.800 0.248 0.000 2.299 322 Q HA 0.119 4.459 4.340 -0.000 0.000 0.246 322 Q C 0.305 176.365 176.000 0.100 0.000 0.935 322 Q CA -0.224 55.712 55.803 0.221 0.000 0.887 322 Q CB 1.343 30.209 28.738 0.213 0.000 1.223 322 Q HN 0.363 nan 8.270 nan 0.000 0.439 323 Q N 2.411 122.253 119.800 0.070 0.000 2.394 323 Q HA 0.448 4.788 4.340 -0.000 0.000 0.261 323 Q C -2.711 173.297 176.000 0.015 0.000 1.023 323 Q CA -1.755 54.066 55.803 0.030 0.000 0.720 323 Q CB 1.438 30.187 28.738 0.018 0.000 1.241 323 Q HN 0.406 nan 8.270 nan 0.000 0.483 324 P HA 0.544 nan 4.420 nan 0.000 0.332 324 P C -0.576 176.732 177.300 0.012 0.000 1.298 324 P CA -0.528 62.577 63.100 0.008 0.000 0.755 324 P CB 0.432 32.130 31.700 -0.005 0.000 1.465 325 A N 0.084 122.907 122.820 0.004 0.000 2.386 325 A HA 0.425 4.745 4.320 -0.000 0.000 0.246 325 A C 0.238 177.800 177.584 -0.037 0.000 1.089 325 A CA 0.089 52.121 52.037 -0.009 0.000 0.790 325 A CB -0.630 18.364 19.000 -0.010 0.000 1.042 325 A HN 0.691 nan 8.150 nan 0.000 0.497 326 N N -0.858 117.801 118.700 -0.068 0.000 2.777 326 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 326 N C -0.340 175.095 175.510 -0.125 0.000 1.113 326 N CA 0.051 53.047 53.050 -0.089 0.000 0.996 326 N CB 0.933 39.377 38.487 -0.071 0.000 1.584 326 N HN 0.715 nan 8.380 nan 0.000 0.573 327 C N 1.934 121.142 119.300 -0.153 0.000 2.791 327 C HA 0.393 4.853 4.460 -0.000 0.000 0.270 327 C C 1.947 176.865 174.990 -0.120 0.000 1.257 327 C CA -0.372 58.568 59.018 -0.131 0.000 1.699 327 C CB -0.697 26.986 27.740 -0.095 0.000 1.904 327 C HN 0.599 nan 8.230 nan 0.000 0.603 328 K N 1.868 122.167 120.400 -0.169 0.000 2.062 328 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 328 K C 2.015 178.630 176.600 0.025 0.000 1.051 328 K CA 1.229 57.492 56.287 -0.039 0.000 0.941 328 K CB -0.268 32.197 32.500 -0.059 0.000 0.719 328 K HN 0.383 nan 8.250 nan 0.000 0.440 329 V N 1.192 121.092 119.914 -0.023 0.000 2.427 329 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 329 V C 1.783 177.900 176.094 0.038 0.000 1.051 329 V CA 1.769 64.069 62.300 0.001 0.000 1.048 329 V CB -0.320 31.481 31.823 -0.036 0.000 0.666 329 V HN 0.336 nan 8.190 nan 0.000 0.456 330 E N -0.220 119.920 120.200 -0.100 0.000 2.072 330 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 330 E C 2.428 179.174 176.600 0.243 0.000 0.982 330 E CA 1.357 57.639 56.400 -0.197 0.000 0.803 330 E CB -0.160 29.224 29.700 -0.527 0.000 0.755 330 E HN 0.461 nan 8.360 nan 0.000 0.453 331 S N 0.910 116.777 115.700 0.278 0.000 2.383 331 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 331 S C 1.861 176.690 174.600 0.381 0.000 1.026 331 S CA 0.565 59.040 58.200 0.457 0.000 0.981 331 S CB -0.126 63.388 63.200 0.523 0.000 0.818 331 S HN 0.120 nan 8.310 nan 0.000 0.472 332 L N 1.689 123.062 121.223 0.251 0.000 2.093 332 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 332 L C 2.273 179.253 176.870 0.183 0.000 1.085 332 L CA 1.621 56.572 54.840 0.185 0.000 0.755 332 L CB -0.854 41.280 42.059 0.125 0.000 0.904 332 L HN 0.251 nan 8.230 nan 0.000 0.435 333 A N -1.136 121.842 122.820 0.263 0.000 1.929 333 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 333 A C 2.199 179.919 177.584 0.227 0.000 1.176 333 A CA 1.647 53.868 52.037 0.306 0.000 0.628 333 A CB -0.411 18.961 19.000 0.620 0.000 0.816 333 A HN 0.420 nan 8.150 nan 0.000 0.444 334 M N -1.550 118.226 119.600 0.293 0.000 2.086 334 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 334 M C 2.209 178.490 176.300 -0.031 0.000 1.067 334 M CA 1.465 56.901 55.300 0.227 0.000 1.116 334 M CB -1.106 31.755 32.600 0.435 0.000 1.348 334 M HN 0.597 nan 8.290 nan 0.000 0.407 335 F N 1.495 121.157 119.950 -0.480 0.000 2.171 335 F HA -0.167 4.360 4.527 0.000 0.000 0.300 335 F C 1.918 177.426 175.800 -0.487 0.000 1.090 335 F CA 1.389 58.803 58.000 -0.976 0.000 1.293 335 F CB -0.348 37.930 39.000 -1.204 0.000 1.013 335 F HN -0.014 nan 8.300 nan 0.000 0.486 336 L N 0.056 120.966 121.223 -0.522 0.000 2.056 336 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 336 L C 2.893 179.511 176.870 -0.420 0.000 1.078 336 L CA 1.195 55.697 54.840 -0.564 0.000 0.749 336 L CB -1.683 40.164 42.059 -0.353 0.000 0.901 336 L HN 0.320 nan 8.230 nan 0.000 0.433 337 G N -0.105 108.556 108.800 -0.232 0.000 2.491 337 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 337 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 337 G C 1.384 176.196 174.900 -0.147 0.000 1.180 337 G CA 0.748 45.769 45.100 -0.132 0.000 0.774 337 G HN 0.413 nan 8.290 nan 0.000 0.562 338 E N 0.206 120.317 120.200 -0.149 0.000 2.070 338 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 338 E C 2.605 179.006 176.600 -0.332 0.000 1.004 338 E CA 0.855 57.125 56.400 -0.217 0.000 0.805 338 E CB -0.307 29.309 29.700 -0.140 0.000 0.744 338 E HN 0.410 nan 8.360 nan 0.000 0.451 339 L N 1.277 122.209 121.223 -0.485 0.000 2.079 339 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 339 L C 2.768 179.412 176.870 -0.376 0.000 1.081 339 L CA 1.486 56.051 54.840 -0.457 0.000 0.752 339 L CB -0.599 41.123 42.059 -0.561 0.000 0.896 339 L HN 0.206 nan 8.230 nan 0.000 0.433 340 S N -0.167 115.239 115.700 -0.490 0.000 2.440 340 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 340 S C 1.818 176.263 174.600 -0.259 0.000 1.010 340 S CA 1.012 58.805 58.200 -0.679 0.000 0.972 340 S CB -0.646 62.056 63.200 -0.830 0.000 0.774 340 S HN 0.435 nan 8.310 nan 0.000 0.501 341 L N 0.588 121.685 121.223 -0.210 0.000 2.313 341 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 341 L C 2.329 179.163 176.870 -0.059 0.000 1.119 341 L CA 0.481 55.241 54.840 -0.133 0.000 0.809 341 L CB -0.529 41.390 42.059 -0.233 0.000 0.933 341 L HN 0.307 nan 8.230 nan 0.000 0.449 342 I N -0.360 120.166 120.570 -0.074 0.000 2.315 342 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 342 I C 0.137 176.296 176.117 0.070 0.000 1.117 342 I CA 1.245 62.532 61.300 -0.022 0.000 1.404 342 I CB -0.524 37.403 38.000 -0.122 0.000 1.071 342 I HN 0.223 nan 8.210 nan 0.000 0.419 343 D N 1.211 121.695 120.400 0.141 0.000 2.464 343 D HA 0.381 5.021 4.640 -0.000 0.000 0.243 343 D C 1.010 177.405 176.300 0.159 0.000 1.104 343 D CA -0.049 54.059 54.000 0.181 0.000 0.883 343 D CB 1.924 42.866 40.800 0.236 0.000 1.050 343 D HN -0.006 nan 8.370 nan 0.000 0.524 344 A N 1.976 124.833 122.820 0.062 0.000 1.969 344 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 344 A C 0.980 178.523 177.584 -0.067 0.000 1.169 344 A CA 0.995 53.037 52.037 0.009 0.000 0.635 344 A CB 0.079 19.041 19.000 -0.063 0.000 0.810 344 A HN 0.329 nan 8.150 nan 0.000 0.445 345 D N -0.901 119.448 120.400 -0.086 0.000 2.329 345 D HA 0.374 5.014 4.640 -0.000 0.000 0.232 345 D C -2.014 174.175 176.300 -0.185 0.000 1.088 345 D CA -2.062 51.851 54.000 -0.145 0.000 0.835 345 D CB 1.574 42.299 40.800 -0.124 0.000 1.078 345 D HN 0.085 nan 8.370 nan 0.000 0.495 346 P HA 0.060 nan 4.420 nan 0.000 0.267 346 P C 0.452 177.472 177.300 -0.467 0.000 1.289 346 P CA 0.077 62.915 63.100 -0.437 0.000 0.866 346 P CB 0.136 31.561 31.700 -0.459 0.000 1.309 347 Y N -0.548 119.727 120.300 -0.041 0.000 2.583 347 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 347 Y C 1.893 177.769 175.900 -0.041 0.000 1.157 347 Y CA 0.232 58.345 58.100 0.021 0.000 1.315 347 Y CB -0.852 37.664 38.460 0.093 0.000 1.021 347 Y HN -0.159 nan 8.280 nan 0.000 0.536 348 L N 0.340 121.570 121.223 0.012 0.000 2.549 348 L HA -0.112 4.228 4.340 -0.000 0.000 0.229 348 L C 1.746 178.529 176.870 -0.145 0.000 1.158 348 L CA 1.164 55.990 54.840 -0.023 0.000 0.842 348 L CB -0.649 41.408 42.059 -0.002 0.000 0.952 348 L HN 0.165 nan 8.230 nan 0.000 0.452 349 K N -1.403 118.774 120.400 -0.371 0.000 2.366 349 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 349 K C -0.356 175.961 176.600 -0.472 0.000 1.044 349 K CA 0.498 56.477 56.287 -0.513 0.000 0.973 349 K CB 0.026 32.068 32.500 -0.762 0.000 0.767 349 K HN 0.126 nan 8.250 nan 0.000 0.475 350 Y N 0.960 121.264 120.300 0.005 0.000 2.387 350 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 350 Y C 0.501 176.396 175.900 -0.008 0.000 1.067 350 Y CA -1.369 56.725 58.100 -0.009 0.000 1.114 350 Y CB 0.727 39.197 38.460 0.018 0.000 1.208 350 Y HN -0.202 nan 8.280 nan 0.000 0.458 351 L N 4.762 126.058 121.223 0.121 0.000 2.452 351 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 351 L C -1.362 175.513 176.870 0.007 0.000 1.188 351 L CA -1.489 53.375 54.840 0.040 0.000 0.821 351 L CB 0.674 42.731 42.059 -0.003 0.000 1.102 351 L HN 0.457 nan 8.230 nan 0.000 0.470 352 P HA -0.173 nan 4.420 nan 0.000 0.217 352 P C 1.362 178.553 177.300 -0.182 0.000 1.148 352 P CA 1.248 64.347 63.100 -0.001 0.000 0.828 352 P CB 0.177 31.961 31.700 0.140 0.000 0.783 353 S N -2.238 113.151 115.700 -0.519 0.000 2.489 353 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 353 S C 1.814 176.391 174.600 -0.038 0.000 0.995 353 S CA 0.675 58.432 58.200 -0.739 0.000 0.934 353 S CB -1.239 61.319 63.200 -1.070 0.000 0.771 353 S HN -0.026 nan 8.310 nan 0.000 0.522 354 V N 1.936 121.787 119.914 -0.104 0.000 2.426 354 V HA 0.066 4.186 4.120 -0.000 0.000 0.242 354 V C 2.325 178.306 176.094 -0.188 0.000 1.036 354 V CA 0.997 63.162 62.300 -0.224 0.000 1.044 354 V CB -0.623 31.002 31.823 -0.330 0.000 0.688 354 V HN 0.424 nan 8.190 nan 0.000 0.462 355 I N 1.272 121.776 120.570 -0.109 0.000 2.113 355 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 355 I C 2.719 178.819 176.117 -0.028 0.000 1.064 355 I CA 1.964 63.214 61.300 -0.083 0.000 1.320 355 I CB -0.774 37.208 38.000 -0.029 0.000 1.028 355 I HN 0.305 nan 8.210 nan 0.000 0.406 356 A N 1.020 123.857 122.820 0.028 0.000 1.940 356 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 356 A C 2.437 180.246 177.584 0.375 0.000 1.176 356 A CA 2.048 54.154 52.037 0.115 0.000 0.631 356 A CB -1.447 17.529 19.000 -0.040 0.000 0.814 356 A HN 0.518 nan 8.150 nan 0.000 0.446 357 G N -0.608 108.407 108.800 0.357 0.000 2.404 357 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 357 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 357 G C 1.787 176.577 174.900 -0.184 0.000 1.174 357 G CA 1.407 46.542 45.100 0.058 0.000 0.780 357 G HN 0.800 nan 8.290 nan 0.000 0.537 358 A N 1.227 123.924 122.820 -0.206 0.000 1.908 358 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 358 A C 2.809 180.403 177.584 0.017 0.000 1.181 358 A CA 2.447 54.388 52.037 -0.161 0.000 0.627 358 A CB -0.835 18.033 19.000 -0.219 0.000 0.818 358 A HN 0.834 nan 8.150 nan 0.000 0.445 359 A N -1.555 121.305 122.820 0.066 0.000 1.930 359 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 359 A C 2.019 179.753 177.584 0.249 0.000 1.175 359 A CA 1.597 53.691 52.037 0.096 0.000 0.627 359 A CB -0.598 18.437 19.000 0.058 0.000 0.815 359 A HN 0.660 nan 8.150 nan 0.000 0.443 360 F N -0.002 120.092 119.950 0.241 0.000 2.098 360 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 360 F C 2.140 178.137 175.800 0.327 0.000 1.107 360 F CA 1.842 60.069 58.000 0.377 0.000 1.234 360 F CB -0.912 38.444 39.000 0.594 0.000 1.002 360 F HN 0.477 nan 8.300 nan 0.000 0.472 361 H N 0.032 119.196 119.070 0.158 0.000 2.265 361 H HA -0.260 4.296 4.556 -0.000 0.000 0.293 361 H C 2.091 177.420 175.328 0.001 0.000 1.089 361 H CA 2.703 58.770 56.048 0.031 0.000 1.244 361 H CB -0.684 29.085 29.762 0.010 0.000 1.355 361 H HN 0.309 nan 8.280 nan 0.000 0.485 362 L N 0.100 121.407 121.223 0.141 0.000 2.353 362 L HA 0.043 4.382 4.340 -0.000 0.000 0.220 362 L C 2.112 179.023 176.870 0.068 0.000 1.133 362 L CA 1.709 56.629 54.840 0.133 0.000 0.798 362 L CB -0.823 41.301 42.059 0.109 0.000 0.922 362 L HN 0.462 nan 8.230 nan 0.000 0.445 363 A N -1.438 121.388 122.820 0.009 0.000 1.956 363 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 363 A C 1.978 179.528 177.584 -0.057 0.000 1.188 363 A CA 0.690 52.737 52.037 0.016 0.000 0.675 363 A CB -0.583 18.470 19.000 0.089 0.000 0.845 363 A HN 0.323 nan 8.150 nan 0.000 0.455 364 L N -1.109 119.990 121.223 -0.206 0.000 1.990 364 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 364 L C 2.329 179.090 176.870 -0.183 0.000 1.072 364 L CA 2.265 56.944 54.840 -0.268 0.000 0.755 364 L CB -1.407 40.377 42.059 -0.459 0.000 0.889 364 L HN 0.603 nan 8.230 nan 0.000 0.432 365 Y N -0.110 119.996 120.300 -0.323 0.000 2.181 365 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 365 Y C 2.515 178.363 175.900 -0.087 0.000 1.146 365 Y CA 2.257 60.222 58.100 -0.226 0.000 1.164 365 Y CB -0.368 37.928 38.460 -0.274 0.000 0.982 365 Y HN 0.190 nan 8.280 nan 0.000 0.515 366 T N -0.815 113.766 114.554 0.045 0.000 2.788 366 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 366 T C 1.882 176.549 174.700 -0.055 0.000 1.044 366 T CA 1.620 63.746 62.100 0.044 0.000 1.139 366 T CB -0.466 68.536 68.868 0.224 0.000 0.867 366 T HN 0.199 nan 8.240 nan 0.000 0.454 367 V N 1.249 121.123 119.914 -0.066 0.000 2.581 367 V HA 0.017 4.137 4.120 -0.000 0.000 0.240 367 V C 2.595 178.631 176.094 -0.097 0.000 1.054 367 V CA 1.762 64.027 62.300 -0.059 0.000 1.076 367 V CB -0.080 31.722 31.823 -0.034 0.000 0.748 367 V HN 0.653 nan 8.190 nan 0.000 0.474 368 T N -3.887 110.591 114.554 -0.126 0.000 3.040 368 T HA 0.381 4.731 4.350 -0.000 0.000 0.266 368 T C 1.460 176.065 174.700 -0.160 0.000 1.005 368 T CA 0.946 62.975 62.100 -0.120 0.000 0.906 368 T CB 1.019 69.832 68.868 -0.091 0.000 1.082 368 T HN 0.882 nan 8.240 nan 0.000 0.531 369 G N 1.308 109.954 108.800 -0.257 0.000 2.179 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 369 G C 0.071 174.858 174.900 -0.187 0.000 0.977 369 G CA 0.364 45.249 45.100 -0.358 0.000 0.641 369 G HN 0.686 nan 8.290 nan 0.000 0.533 370 Q N -0.021 119.706 119.800 -0.122 0.000 2.370 370 Q HA 0.725 5.065 4.340 -0.000 0.000 0.186 370 Q C 0.377 176.344 176.000 -0.056 0.000 1.093 370 Q CA 0.412 56.183 55.803 -0.053 0.000 1.142 370 Q CB 0.615 29.320 28.738 -0.056 0.000 1.175 370 Q HN 0.277 nan 8.270 nan 0.000 0.625 371 S N -1.536 114.149 115.700 -0.024 0.000 2.607 371 S HA 0.226 4.695 4.470 -0.000 0.000 0.273 371 S C -1.775 172.952 174.600 0.212 0.000 1.148 371 S CA -0.836 57.398 58.200 0.056 0.000 0.833 371 S CB 0.734 64.091 63.200 0.262 0.000 1.130 371 S HN 0.592 nan 8.310 nan 0.000 0.470 372 W N 4.101 125.577 121.300 0.294 0.000 2.589 372 W HA 0.012 4.672 4.660 -0.000 0.000 0.350 372 W C -2.704 173.895 176.519 0.134 0.000 1.201 372 W CA -0.473 57.008 57.345 0.226 0.000 1.225 372 W CB 0.011 29.606 29.460 0.225 0.000 1.226 372 W HN 0.326 nan 8.180 nan 0.000 0.578 373 P HA -0.055 nan 4.420 nan 0.000 0.271 373 P C 0.463 177.600 177.300 -0.273 0.000 1.218 373 P CA 0.314 63.322 63.100 -0.155 0.000 0.780 373 P CB 0.817 32.464 31.700 -0.088 0.000 0.901 374 E N 1.803 121.930 120.200 -0.122 0.000 2.058 374 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 374 E C 1.778 178.290 176.600 -0.146 0.000 0.997 374 E CA 2.251 58.588 56.400 -0.106 0.000 0.801 374 E CB -0.556 29.122 29.700 -0.037 0.000 0.746 374 E HN 0.479 nan 8.360 nan 0.000 0.450 375 S N -0.082 115.559 115.700 -0.098 0.000 2.402 375 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 375 S C 2.017 176.475 174.600 -0.236 0.000 1.030 375 S CA 1.351 59.525 58.200 -0.044 0.000 1.003 375 S CB -0.505 62.794 63.200 0.166 0.000 0.813 375 S HN 0.310 nan 8.310 nan 0.000 0.477 376 L N 0.366 121.279 121.223 -0.517 0.000 2.209 376 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 376 L C 2.450 178.927 176.870 -0.655 0.000 1.094 376 L CA 0.502 54.822 54.840 -0.867 0.000 0.790 376 L CB -0.500 40.723 42.059 -1.394 0.000 0.932 376 L HN 0.273 nan 8.230 nan 0.000 0.447 377 I N -0.062 120.183 120.570 -0.541 0.000 2.087 377 I HA -0.373 3.797 4.170 -0.000 0.000 0.240 377 I C 2.734 178.796 176.117 -0.090 0.000 1.054 377 I CA 1.497 62.702 61.300 -0.158 0.000 1.311 377 I CB -0.284 37.686 38.000 -0.050 0.000 1.024 377 I HN 0.166 nan 8.210 nan 0.000 0.402 378 R N 0.683 121.116 120.500 -0.111 0.000 2.073 378 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 378 R C 2.316 178.561 176.300 -0.092 0.000 1.134 378 R CA 1.455 57.513 56.100 -0.070 0.000 0.952 378 R CB -0.379 29.892 30.300 -0.049 0.000 0.850 378 R HN 0.277 nan 8.270 nan 0.000 0.433 379 K N -0.322 119.974 120.400 -0.173 0.000 2.057 379 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 379 K C 1.709 178.204 176.600 -0.175 0.000 1.050 379 K CA 1.895 58.063 56.287 -0.197 0.000 0.935 379 K CB 0.010 32.301 32.500 -0.349 0.000 0.715 379 K HN 0.401 nan 8.250 nan 0.000 0.439 380 T N -3.761 110.657 114.554 -0.226 0.000 3.009 380 T HA 0.150 4.500 4.350 -0.000 0.000 0.258 380 T C 1.472 175.992 174.700 -0.301 0.000 1.063 380 T CA 0.861 62.821 62.100 -0.234 0.000 1.139 380 T CB 0.127 68.824 68.868 -0.285 0.000 0.890 380 T HN 0.396 nan 8.240 nan 0.000 0.471 381 G N 0.694 109.422 108.800 -0.119 0.000 2.176 381 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 381 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 381 G C -0.308 174.681 174.900 0.149 0.000 0.979 381 G CA 0.036 45.126 45.100 -0.016 0.000 0.641 381 G HN 0.588 nan 8.290 nan 0.000 0.530 382 Y N 2.513 122.926 120.300 0.187 0.000 2.454 382 Y HA 0.525 5.075 4.550 -0.000 0.000 0.345 382 Y C 1.337 177.422 175.900 0.309 0.000 0.970 382 Y CA -1.104 57.113 58.100 0.194 0.000 1.204 382 Y CB 0.072 38.622 38.460 0.151 0.000 1.122 382 Y HN 0.311 nan 8.280 nan 0.000 0.514 383 T N 0.039 114.775 114.554 0.304 0.000 2.946 383 T HA -0.031 4.318 4.350 -0.000 0.000 0.311 383 T C 1.386 176.143 174.700 0.095 0.000 1.063 383 T CA -0.639 61.591 62.100 0.218 0.000 1.139 383 T CB 0.738 69.670 68.868 0.107 0.000 0.994 383 T HN 0.597 nan 8.240 nan 0.000 0.547 384 L N 1.318 122.618 121.223 0.129 0.000 2.123 384 L HA -0.164 4.176 4.340 -0.000 0.000 0.217 384 L C 2.435 179.187 176.870 -0.196 0.000 1.081 384 L CA 2.379 57.141 54.840 -0.130 0.000 0.772 384 L CB -1.232 40.814 42.059 -0.021 0.000 0.890 384 L HN 0.983 nan 8.230 nan 0.000 0.437 385 E N -0.586 119.561 120.200 -0.089 0.000 2.047 385 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 385 E C 2.272 178.804 176.600 -0.114 0.000 0.987 385 E CA 1.630 57.976 56.400 -0.089 0.000 0.799 385 E CB -0.407 29.273 29.700 -0.034 0.000 0.752 385 E HN 0.687 nan 8.360 nan 0.000 0.449 386 S N 0.296 115.938 115.700 -0.097 0.000 2.419 386 S HA -0.120 4.349 4.470 -0.000 0.000 0.233 386 S C 2.056 176.510 174.600 -0.244 0.000 1.016 386 S CA 1.098 59.222 58.200 -0.128 0.000 0.974 386 S CB -0.628 62.528 63.200 -0.073 0.000 0.786 386 S HN 0.337 nan 8.310 nan 0.000 0.492 387 L N 1.176 122.206 121.223 -0.322 0.000 2.275 387 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 387 L C 2.788 179.451 176.870 -0.345 0.000 1.119 387 L CA 1.171 55.757 54.840 -0.424 0.000 0.790 387 L CB -0.545 41.163 42.059 -0.586 0.000 0.919 387 L HN 0.375 nan 8.230 nan 0.000 0.443 388 K N 0.719 120.963 120.400 -0.260 0.000 2.032 388 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 388 K C -0.421 176.080 176.600 -0.165 0.000 1.048 388 K CA 1.466 57.628 56.287 -0.209 0.000 0.927 388 K CB -0.771 31.636 32.500 -0.154 0.000 0.712 388 K HN 0.180 nan 8.250 nan 0.000 0.441 389 P HA -0.187 nan 4.420 nan 0.000 0.215 389 P C 1.698 178.910 177.300 -0.147 0.000 1.157 389 P CA 1.177 64.228 63.100 -0.081 0.000 0.874 389 P CB -0.179 31.511 31.700 -0.018 0.000 0.790 390 C N -1.199 117.871 119.300 -0.382 0.000 2.453 390 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 390 C C 2.531 177.343 174.990 -0.297 0.000 1.262 390 C CA 0.503 59.111 59.018 -0.684 0.000 1.718 390 C CB -1.973 25.155 27.740 -1.019 0.000 2.031 390 C HN 0.074 nan 8.230 nan 0.000 0.480 391 L N 0.868 121.940 121.223 -0.252 0.000 2.042 391 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 391 L C 2.481 179.331 176.870 -0.033 0.000 1.076 391 L CA 2.007 56.757 54.840 -0.149 0.000 0.749 391 L CB -0.931 40.991 42.059 -0.229 0.000 0.893 391 L HN 0.314 nan 8.230 nan 0.000 0.432 392 M N -1.069 118.505 119.600 -0.043 0.000 2.073 392 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 392 M C 1.999 178.347 176.300 0.081 0.000 1.070 392 M CA 1.771 57.090 55.300 0.031 0.000 1.103 392 M CB -1.279 31.324 32.600 0.005 0.000 1.321 392 M HN 0.253 nan 8.290 nan 0.000 0.405 393 D N 0.138 120.577 120.400 0.065 0.000 2.097 393 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 393 D C 2.009 178.442 176.300 0.222 0.000 0.984 393 D CA 0.929 54.988 54.000 0.100 0.000 0.826 393 D CB -0.264 40.578 40.800 0.070 0.000 0.973 393 D HN 0.191 nan 8.370 nan 0.000 0.460 394 L N 0.387 121.767 121.223 0.263 0.000 2.201 394 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 394 L C 2.121 179.142 176.870 0.252 0.000 1.105 394 L CA 1.640 56.632 54.840 0.254 0.000 0.775 394 L CB -0.507 41.605 42.059 0.087 0.000 0.913 394 L HN 0.183 nan 8.230 nan 0.000 0.440 395 H N -1.536 117.612 119.070 0.131 0.000 2.333 395 H HA -0.117 4.439 4.556 -0.000 0.000 0.302 395 H C 1.883 177.311 175.328 0.167 0.000 1.075 395 H CA 1.143 57.292 56.048 0.169 0.000 1.348 395 H CB 0.380 30.205 29.762 0.105 0.000 1.393 395 H HN 0.386 nan 8.280 nan 0.000 0.509 396 Q N 0.262 120.041 119.800 -0.035 0.000 2.047 396 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 396 Q C 2.318 178.352 176.000 0.057 0.000 1.005 396 Q CA 2.253 58.027 55.803 -0.049 0.000 0.866 396 Q CB -1.061 27.681 28.738 0.006 0.000 0.938 396 Q HN 0.497 nan 8.270 nan 0.000 0.414 397 T N 1.009 115.654 114.554 0.151 0.000 2.685 397 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 397 T C 1.591 176.413 174.700 0.204 0.000 1.034 397 T CA 1.695 63.905 62.100 0.183 0.000 1.149 397 T CB -0.456 68.545 68.868 0.221 0.000 0.860 397 T HN 0.294 nan 8.240 nan 0.000 0.449 398 Y N 1.407 121.745 120.300 0.064 0.000 2.314 398 Y HA 0.138 4.688 4.550 -0.000 0.000 0.293 398 Y C 1.964 177.920 175.900 0.094 0.000 1.129 398 Y CA 0.158 58.318 58.100 0.100 0.000 1.201 398 Y CB -0.759 37.808 38.460 0.178 0.000 0.999 398 Y HN 0.176 nan 8.280 nan 0.000 0.541 399 L N -0.275 120.973 121.223 0.041 0.000 2.017 399 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 399 L C 2.100 178.969 176.870 -0.002 0.000 1.073 399 L CA 1.863 56.654 54.840 -0.081 0.000 0.745 399 L CB -0.352 41.606 42.059 -0.169 0.000 0.894 399 L HN -0.022 nan 8.230 nan 0.000 0.432 400 K N -0.468 119.964 120.400 0.053 0.000 2.400 400 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 400 K C 1.997 178.673 176.600 0.128 0.000 1.033 400 K CA 0.641 56.972 56.287 0.074 0.000 1.021 400 K CB -0.048 32.496 32.500 0.074 0.000 0.808 400 K HN 0.200 nan 8.250 nan 0.000 0.505 401 A N 2.084 125.002 122.820 0.162 0.000 1.927 401 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 401 A C -0.633 177.060 177.584 0.182 0.000 1.185 401 A CA 1.543 53.697 52.037 0.194 0.000 0.639 401 A CB -1.432 17.720 19.000 0.254 0.000 0.820 401 A HN 0.182 nan 8.150 nan 0.000 0.451 402 P HA 0.016 nan 4.420 nan 0.000 0.237 402 P C 0.835 178.195 177.300 0.101 0.000 1.178 402 P CA 0.947 64.117 63.100 0.116 0.000 0.766 402 P CB 0.196 31.944 31.700 0.080 0.000 0.876 403 Q N -2.637 117.226 119.800 0.105 0.000 2.350 403 Q HA 0.076 4.416 4.340 -0.000 0.000 0.225 403 Q C 0.457 176.515 176.000 0.097 0.000 0.878 403 Q CA -0.026 55.824 55.803 0.078 0.000 0.935 403 Q CB -0.476 28.289 28.738 0.044 0.000 1.099 403 Q HN 0.357 nan 8.270 nan 0.000 0.527 404 H N -0.640 118.461 119.070 0.051 0.000 2.972 404 H HA 0.114 4.670 4.556 -0.000 0.000 0.343 404 H C 1.159 176.516 175.328 0.048 0.000 1.054 404 H CA 0.437 56.514 56.048 0.049 0.000 1.412 404 H CB 1.039 30.835 29.762 0.057 0.000 1.385 404 H HN 0.242 nan 8.280 nan 0.000 0.600 405 A N 3.702 126.496 122.820 -0.044 0.000 1.986 405 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 405 A C 0.877 178.608 177.584 0.244 0.000 1.171 405 A CA 1.276 53.361 52.037 0.080 0.000 0.640 405 A CB -0.164 18.823 19.000 -0.023 0.000 0.811 405 A HN 0.737 nan 8.150 nan 0.000 0.451 406 Q N -0.921 119.202 119.800 0.539 0.000 2.241 406 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 406 Q C 0.179 176.272 176.000 0.155 0.000 0.917 406 Q CA -0.023 55.939 55.803 0.266 0.000 0.919 406 Q CB 1.451 30.285 28.738 0.161 0.000 1.237 406 Q HN 0.320 nan 8.270 nan 0.000 0.434 407 Q N 0.196 120.066 119.800 0.115 0.000 2.081 407 Q HA 0.237 4.577 4.340 -0.000 0.000 0.220 407 Q C 0.526 176.586 176.000 0.100 0.000 0.775 407 Q CA 0.120 55.989 55.803 0.111 0.000 0.983 407 Q CB 0.970 29.773 28.738 0.108 0.000 1.188 407 Q HN 0.555 nan 8.270 nan 0.000 0.458 408 S N 0.519 116.270 115.700 0.085 0.000 2.395 408 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 408 S C 1.877 176.535 174.600 0.097 0.000 1.027 408 S CA 0.524 58.770 58.200 0.078 0.000 0.965 408 S CB 0.138 63.376 63.200 0.063 0.000 0.812 408 S HN 0.308 nan 8.310 nan 0.000 0.482 409 I N 1.409 122.044 120.570 0.109 0.000 2.142 409 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 409 I C 2.629 178.951 176.117 0.341 0.000 1.078 409 I CA 1.187 62.607 61.300 0.200 0.000 1.343 409 I CB -0.367 37.694 38.000 0.101 0.000 1.046 409 I HN 0.186 nan 8.210 nan 0.000 0.405 410 R N 0.653 121.349 120.500 0.327 0.000 2.112 410 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 410 R C 2.241 178.638 176.300 0.161 0.000 1.137 410 R CA 1.547 57.817 56.100 0.284 0.000 0.944 410 R CB -0.501 29.939 30.300 0.234 0.000 0.857 410 R HN 0.371 nan 8.270 nan 0.000 0.435 411 E N 0.848 121.123 120.200 0.126 0.000 2.070 411 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 411 E C 1.835 178.474 176.600 0.065 0.000 1.004 411 E CA 1.229 57.678 56.400 0.081 0.000 0.805 411 E CB -0.253 29.486 29.700 0.065 0.000 0.744 411 E HN 0.359 nan 8.360 nan 0.000 0.451 412 K N -0.015 120.428 120.400 0.072 0.000 2.097 412 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 412 K C 1.293 177.827 176.600 -0.111 0.000 1.050 412 K CA 0.959 57.239 56.287 -0.012 0.000 0.938 412 K CB -0.137 32.340 32.500 -0.038 0.000 0.718 412 K HN 0.123 nan 8.250 nan 0.000 0.442 413 Y N 1.152 121.390 120.300 -0.104 0.000 2.470 413 Y HA 0.127 4.677 4.550 -0.000 0.000 0.302 413 Y C 1.309 177.143 175.900 -0.110 0.000 1.194 413 Y CA 0.279 58.270 58.100 -0.181 0.000 1.271 413 Y CB 0.481 38.763 38.460 -0.296 0.000 1.092 413 Y HN 0.034 nan 8.280 nan 0.000 0.513 414 K N -0.330 120.098 120.400 0.047 0.000 2.361 414 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 414 K C 0.761 177.387 176.600 0.043 0.000 1.039 414 K CA -0.041 56.267 56.287 0.035 0.000 1.001 414 K CB 0.164 32.682 32.500 0.030 0.000 0.795 414 K HN 0.229 nan 8.250 nan 0.000 0.495 415 N N 0.755 119.487 118.700 0.053 0.000 2.344 415 N HA -0.076 4.664 4.740 -0.000 0.000 0.236 415 N C 0.909 176.427 175.510 0.013 0.000 1.279 415 N CA 0.318 53.390 53.050 0.037 0.000 0.882 415 N CB 0.863 39.382 38.487 0.053 0.000 1.110 415 N HN 0.072 nan 8.380 nan 0.000 0.436 416 S N 1.537 117.213 115.700 -0.039 0.000 2.436 416 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 416 S C 1.521 175.982 174.600 -0.232 0.000 1.014 416 S CA 0.761 58.915 58.200 -0.076 0.000 0.950 416 S CB -0.118 63.052 63.200 -0.049 0.000 0.784 416 S HN 0.737 nan 8.310 nan 0.000 0.504 417 K N 0.442 120.675 120.400 -0.279 0.000 2.360 417 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 417 K C 0.490 176.617 176.600 -0.789 0.000 1.046 417 K CA 1.272 57.252 56.287 -0.511 0.000 0.945 417 K CB -0.615 31.587 32.500 -0.498 0.000 0.750 417 K HN 0.508 nan 8.250 nan 0.000 0.464 418 Y N 0.412 120.512 120.300 -0.334 0.000 2.660 418 Y HA 0.238 4.788 4.550 -0.000 0.000 0.254 418 Y C -0.323 175.521 175.900 -0.092 0.000 1.176 418 Y CA -0.708 57.256 58.100 -0.227 0.000 1.195 418 Y CB -0.047 38.288 38.460 -0.209 0.000 1.190 418 Y HN 0.172 nan 8.280 nan 0.000 0.535 419 H N -1.228 117.894 119.070 0.087 0.000 2.921 419 H HA -0.193 4.363 4.556 -0.000 0.000 0.281 419 H C 1.693 177.063 175.328 0.070 0.000 1.165 419 H CA 0.807 56.891 56.048 0.059 0.000 1.151 419 H CB -1.589 28.209 29.762 0.059 0.000 1.311 419 H HN 0.610 nan 8.280 nan 0.000 0.361 420 G N 0.067 108.949 108.800 0.136 0.000 2.321 420 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 420 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 420 G C 1.264 176.203 174.900 0.066 0.000 1.018 420 G CA 1.489 46.642 45.100 0.088 0.000 0.855 420 G HN 1.080 nan 8.290 nan 0.000 0.507 421 V N -1.652 118.320 119.914 0.097 0.000 3.026 421 V HA -0.044 4.076 4.120 -0.000 0.000 0.265 421 V C 2.422 178.415 176.094 -0.167 0.000 1.121 421 V CA 2.584 64.897 62.300 0.023 0.000 1.142 421 V CB -0.392 31.488 31.823 0.096 0.000 0.730 421 V HN 1.212 nan 8.190 nan 0.000 0.503 422 S N -0.268 115.257 115.700 -0.292 0.000 2.501 422 S HA 0.191 4.660 4.470 -0.000 0.000 0.220 422 S C 1.667 176.192 174.600 -0.125 0.000 0.997 422 S CA 0.672 58.586 58.200 -0.477 0.000 0.919 422 S CB -0.474 62.359 63.200 -0.613 0.000 0.778 422 S HN 0.564 nan 8.310 nan 0.000 0.523 423 L N 0.637 121.830 121.223 -0.050 0.000 2.549 423 L HA 0.138 4.478 4.340 -0.000 0.000 0.229 423 L C 0.726 177.606 176.870 0.016 0.000 1.158 423 L CA 0.020 54.860 54.840 0.001 0.000 0.842 423 L CB -0.464 41.602 42.059 0.012 0.000 0.952 423 L HN 0.271 nan 8.230 nan 0.000 0.452 424 L N -0.678 120.561 121.223 0.027 0.000 2.540 424 L HA 0.077 4.417 4.340 -0.000 0.000 0.215 424 L C 0.288 177.186 176.870 0.047 0.000 1.204 424 L CA 0.430 55.303 54.840 0.056 0.000 0.841 424 L CB 0.030 42.147 42.059 0.096 0.000 1.420 424 L HN 0.000 nan 8.230 nan 0.000 0.519 425 N N 0.235 118.959 118.700 0.039 0.000 2.483 425 N HA 0.382 5.122 4.740 -0.000 0.000 0.267 425 N C -2.565 172.895 175.510 -0.082 0.000 0.998 425 N CA -1.227 51.805 53.050 -0.030 0.000 0.918 425 N CB 1.297 39.779 38.487 -0.008 0.000 1.215 425 N HN 0.320 nan 8.380 nan 0.000 0.500 426 P HA 0.101 nan 4.420 nan 0.000 0.265 426 P C -2.642 174.643 177.300 -0.026 0.000 1.193 426 P CA -0.813 62.016 63.100 -0.450 0.000 0.765 426 P CB -0.064 31.175 31.700 -0.769 0.000 0.823 427 P HA 0.046 nan 4.420 nan 0.000 0.269 427 P C 0.265 177.713 177.300 0.247 0.000 1.209 427 P CA 0.146 63.354 63.100 0.179 0.000 0.776 427 P CB 0.765 32.633 31.700 0.279 0.000 0.876 428 E N 0.002 120.313 120.200 0.185 0.000 2.479 428 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 428 E C 0.760 177.510 176.600 0.250 0.000 1.049 428 E CA -0.029 56.480 56.400 0.182 0.000 0.870 428 E CB -0.008 29.742 29.700 0.083 0.000 0.944 428 E HN 0.612 nan 8.360 nan 0.000 0.492 429 T N -3.049 111.638 114.554 0.223 0.000 2.739 429 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 429 T C -0.158 174.544 174.700 0.004 0.000 1.389 429 T CA -0.881 61.319 62.100 0.166 0.000 1.001 429 T CB 1.111 70.043 68.868 0.107 0.000 1.436 429 T HN 0.027 nan 8.240 nan 0.000 0.500 430 L N -0.008 121.148 121.223 -0.112 0.000 2.854 430 L HA 0.413 4.753 4.340 -0.000 0.000 0.249 430 L C 0.703 177.361 176.870 -0.354 0.000 1.091 430 L CA -0.088 54.534 54.840 -0.364 0.000 0.935 430 L CB 0.124 41.976 42.059 -0.346 0.000 1.367 430 L HN 0.838 nan 8.230 nan 0.000 0.524 431 N N 0.532 119.142 118.700 -0.149 0.000 2.850 431 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 431 N C 0.045 175.497 175.510 -0.097 0.000 1.060 431 N CA 0.683 53.680 53.050 -0.088 0.000 0.825 431 N CB -1.286 37.174 38.487 -0.046 0.000 1.132 431 N HN 0.186 nan 8.380 nan 0.000 0.564 432 L N 0.000 121.146 121.223 -0.129 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 432 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502