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 2c6t_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 0.000 176.008 176.094 -0.143 0.000 1.182 175 V CA 0.000 62.161 62.300 -0.232 0.000 1.235 175 V CB 0.000 31.624 31.823 -0.331 0.000 1.184 176 P HA 0.449 nan 4.420 nan 0.000 0.276 176 P C 0.536 177.870 177.300 0.057 0.000 1.252 176 P CA -0.250 62.860 63.100 0.016 0.000 0.802 176 P CB 1.085 32.823 31.700 0.065 0.000 1.035 177 D N -0.322 120.091 120.400 0.023 0.000 2.149 177 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 177 D C 0.675 176.836 176.300 -0.231 0.000 1.001 177 D CA 1.794 55.709 54.000 -0.141 0.000 0.849 177 D CB -0.183 40.463 40.800 -0.257 0.000 0.939 177 D HN 0.492 nan 8.370 nan 0.000 0.449 178 Y N -0.384 119.976 120.300 0.100 0.000 2.681 178 Y HA 0.069 4.619 4.550 -0.000 0.000 0.267 178 Y C 1.813 177.764 175.900 0.085 0.000 1.166 178 Y CA -0.474 57.671 58.100 0.075 0.000 1.209 178 Y CB -0.161 38.323 38.460 0.040 0.000 1.161 178 Y HN 0.157 nan 8.280 nan 0.000 0.534 179 H N -0.565 118.584 119.070 0.131 0.000 2.387 179 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 179 H C 1.303 176.725 175.328 0.156 0.000 1.090 179 H CA 1.901 58.027 56.048 0.129 0.000 1.332 179 H CB 0.229 30.047 29.762 0.093 0.000 1.386 179 H HN 0.301 nan 8.280 nan 0.000 0.516 180 E N 0.766 120.578 120.200 -0.646 0.000 2.107 180 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 180 E C 1.837 178.418 176.600 -0.032 0.000 0.982 180 E CA 0.983 57.150 56.400 -0.389 0.000 0.809 180 E CB -0.067 29.430 29.700 -0.339 0.000 0.756 180 E HN 0.461 nan 8.360 nan 0.000 0.459 181 D N -0.226 120.193 120.400 0.031 0.000 2.117 181 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 181 D C 1.998 178.377 176.300 0.133 0.000 0.982 181 D CA 0.858 54.918 54.000 0.100 0.000 0.828 181 D CB -0.132 40.755 40.800 0.146 0.000 0.967 181 D HN 0.259 nan 8.370 nan 0.000 0.464 182 I N 0.338 120.993 120.570 0.141 0.000 2.179 182 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 182 I C 2.438 178.633 176.117 0.131 0.000 1.088 182 I CA 1.126 62.517 61.300 0.153 0.000 1.357 182 I CB -0.314 37.764 38.000 0.130 0.000 1.051 182 I HN 0.062 nan 8.210 nan 0.000 0.409 183 H N 0.953 120.047 119.070 0.040 0.000 2.319 183 H HA -0.188 4.368 4.556 -0.000 0.000 0.297 183 H C 2.223 177.616 175.328 0.107 0.000 1.097 183 H CA 2.546 58.627 56.048 0.056 0.000 1.285 183 H CB -0.334 29.467 29.762 0.065 0.000 1.368 183 H HN 0.147 nan 8.280 nan 0.000 0.495 184 T N -0.254 114.321 114.554 0.035 0.000 2.746 184 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 184 T C 1.616 176.337 174.700 0.035 0.000 1.039 184 T CA 1.528 63.631 62.100 0.005 0.000 1.142 184 T CB -0.694 68.224 68.868 0.083 0.000 0.866 184 T HN 0.463 nan 8.240 nan 0.000 0.444 185 Y N 1.765 122.047 120.300 -0.030 0.000 2.242 185 Y HA 0.019 4.569 4.550 -0.000 0.000 0.291 185 Y C 1.927 177.812 175.900 -0.026 0.000 1.137 185 Y CA 0.812 58.900 58.100 -0.020 0.000 1.181 185 Y CB -0.589 37.863 38.460 -0.013 0.000 0.989 185 Y HN 0.135 nan 8.280 nan 0.000 0.527 186 L N -0.305 120.807 121.223 -0.185 0.000 2.083 186 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 186 L C 2.590 179.437 176.870 -0.039 0.000 1.083 186 L CA 1.085 55.773 54.840 -0.253 0.000 0.752 186 L CB -0.506 41.319 42.059 -0.391 0.000 0.899 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 R N 0.220 120.709 120.500 -0.019 0.000 2.115 187 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 187 R C 2.048 178.332 176.300 -0.025 0.000 1.111 187 R CA 1.063 57.171 56.100 0.013 0.000 0.976 187 R CB -0.250 29.984 30.300 -0.110 0.000 0.870 187 R HN 0.469 nan 8.270 nan 0.000 0.445 188 E N -0.282 119.873 120.200 -0.074 0.000 2.072 188 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 188 E C 1.850 178.382 176.600 -0.113 0.000 0.985 188 E CA 0.956 57.316 56.400 -0.067 0.000 0.801 188 E CB 0.094 29.776 29.700 -0.031 0.000 0.750 188 E HN 0.042 nan 8.360 nan 0.000 0.452 189 M N 0.530 119.986 119.600 -0.240 0.000 2.288 189 M HA -0.093 4.387 4.480 -0.000 0.000 0.266 189 M C 1.977 178.225 176.300 -0.086 0.000 1.072 189 M CA 1.254 56.419 55.300 -0.225 0.000 1.132 189 M CB -0.756 31.592 32.600 -0.419 0.000 1.386 189 M HN 0.166 nan 8.290 nan 0.000 0.432 190 E N -0.092 120.094 120.200 -0.023 0.000 2.268 190 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 190 E C 1.646 178.261 176.600 0.026 0.000 0.995 190 E CA 1.208 57.635 56.400 0.044 0.000 0.836 190 E CB -0.471 29.311 29.700 0.136 0.000 0.763 190 E HN 0.284 nan 8.360 nan 0.000 0.491 191 V N 0.978 120.897 119.914 0.009 0.000 2.719 191 V HA -0.111 4.008 4.120 -0.000 0.000 0.252 191 V C 2.047 178.144 176.094 0.006 0.000 1.065 191 V CA 1.616 63.923 62.300 0.011 0.000 1.086 191 V CB -0.311 31.518 31.823 0.010 0.000 0.700 191 V HN 0.168 nan 8.190 nan 0.000 0.467 192 K N -1.098 119.299 120.400 -0.005 0.000 2.365 192 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 192 K C 1.499 178.100 176.600 0.003 0.000 1.042 192 K CA 0.729 57.014 56.287 -0.003 0.000 0.987 192 K CB -0.004 32.490 32.500 -0.010 0.000 0.779 192 K HN 0.405 nan 8.250 nan 0.000 0.484 193 C N 1.519 120.823 119.300 0.007 0.000 3.104 193 C HA 0.123 4.583 4.460 -0.000 0.000 0.284 193 C C 0.053 175.063 174.990 0.033 0.000 1.326 193 C CA -0.757 58.272 59.018 0.019 0.000 1.725 193 C CB -0.904 26.846 27.740 0.018 0.000 2.156 193 C HN 0.333 nan 8.230 nan 0.000 0.638 194 K N 2.423 122.842 120.400 0.032 0.000 2.326 194 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 194 K C -2.509 174.117 176.600 0.044 0.000 1.018 194 K CA -0.509 55.803 56.287 0.042 0.000 0.962 194 K CB 0.130 32.651 32.500 0.035 0.000 0.953 194 K HN 0.047 nan 8.250 nan 0.000 0.475 195 P HA 0.077 nan 4.420 nan 0.000 0.276 195 P C -0.961 176.401 177.300 0.103 0.000 1.261 195 P CA -0.602 62.547 63.100 0.083 0.000 0.800 195 P CB 0.558 32.346 31.700 0.146 0.000 1.066 196 K N 0.516 120.990 120.400 0.124 0.000 2.416 196 K HA 0.075 4.395 4.320 -0.000 0.000 0.283 196 K C 1.486 178.171 176.600 0.142 0.000 1.037 196 K CA -0.210 56.147 56.287 0.117 0.000 0.995 196 K CB 0.453 33.018 32.500 0.108 0.000 0.938 196 K HN 0.143 nan 8.250 nan 0.000 0.475 197 V N 2.366 122.304 119.914 0.040 0.000 2.252 197 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 197 V C 1.583 177.628 176.094 -0.081 0.000 1.056 197 V CA 2.223 64.505 62.300 -0.028 0.000 1.022 197 V CB -0.599 31.184 31.823 -0.065 0.000 0.641 197 V HN 0.986 nan 8.190 nan 0.000 0.445 198 G N -1.075 107.691 108.800 -0.057 0.000 3.959 198 G HA2 0.223 4.183 3.960 -0.000 0.000 0.298 198 G HA3 0.223 4.183 3.960 -0.000 0.000 0.298 198 G C 0.729 175.588 174.900 -0.068 0.000 1.211 198 G CA 0.222 45.262 45.100 -0.101 0.000 1.001 198 G HN 0.635 nan 8.290 nan 0.000 0.561 199 Y N -0.899 119.388 120.300 -0.022 0.000 2.224 199 Y HA -0.084 4.466 4.550 -0.000 0.000 0.289 199 Y C 2.227 178.119 175.900 -0.012 0.000 1.146 199 Y CA 1.247 59.336 58.100 -0.018 0.000 1.182 199 Y CB -0.369 38.082 38.460 -0.015 0.000 0.983 199 Y HN 0.232 nan 8.280 nan 0.000 0.524 200 M N 1.470 120.853 119.600 -0.361 0.000 2.213 200 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 200 M C 2.167 178.440 176.300 -0.045 0.000 1.062 200 M CA 1.549 56.736 55.300 -0.188 0.000 1.105 200 M CB -0.673 31.717 32.600 -0.350 0.000 1.385 200 M HN 0.405 nan 8.290 nan 0.000 0.417 201 K N 0.031 120.393 120.400 -0.063 0.000 2.283 201 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 201 K C 0.591 177.191 176.600 -0.000 0.000 1.048 201 K CA 0.939 57.205 56.287 -0.034 0.000 0.948 201 K CB 0.098 32.570 32.500 -0.047 0.000 0.742 201 K HN 0.357 nan 8.250 nan 0.000 0.458 202 K N 0.631 121.048 120.400 0.027 0.000 2.440 202 K HA 0.119 4.439 4.320 -0.000 0.000 0.206 202 K C -0.185 176.444 176.600 0.049 0.000 1.025 202 K CA -0.109 56.197 56.287 0.032 0.000 1.135 202 K CB 0.786 33.304 32.500 0.029 0.000 0.856 202 K HN 0.030 nan 8.250 nan 0.000 0.502 203 Q N 2.448 122.289 119.800 0.069 0.000 2.361 203 Q HA 0.123 4.463 4.340 -0.000 0.000 0.250 203 Q C -1.578 174.449 176.000 0.045 0.000 1.023 203 Q CA -1.493 54.355 55.803 0.075 0.000 0.915 203 Q CB 1.384 30.197 28.738 0.125 0.000 1.238 203 Q HN 0.058 nan 8.270 nan 0.000 0.451 204 P HA -0.105 nan 4.420 nan 0.000 0.221 204 P C 0.395 177.709 177.300 0.024 0.000 1.150 204 P CA 1.044 64.158 63.100 0.022 0.000 0.800 204 P CB 0.655 32.365 31.700 0.017 0.000 0.787 205 D N -0.569 119.850 120.400 0.032 0.000 2.454 205 D HA 0.117 4.757 4.640 -0.000 0.000 0.219 205 D C 0.946 177.268 176.300 0.037 0.000 1.081 205 D CA -0.061 53.958 54.000 0.031 0.000 0.867 205 D CB 0.251 41.069 40.800 0.031 0.000 1.054 205 D HN 0.209 nan 8.370 nan 0.000 0.500 206 I N -1.191 119.410 120.570 0.051 0.000 2.863 206 I HA 0.651 4.821 4.170 -0.000 0.000 0.311 206 I C -0.021 176.128 176.117 0.053 0.000 1.026 206 I CA -0.726 60.609 61.300 0.059 0.000 1.077 206 I CB 2.113 40.164 38.000 0.084 0.000 1.262 206 I HN -0.177 nan 8.210 nan 0.000 0.461 207 T N -1.089 113.493 114.554 0.046 0.000 2.831 207 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 207 T C 0.493 175.209 174.700 0.027 0.000 1.070 207 T CA -0.813 61.301 62.100 0.025 0.000 1.010 207 T CB 1.227 70.104 68.868 0.014 0.000 1.264 207 T HN 0.581 nan 8.240 nan 0.000 0.532 208 N N 0.410 119.109 118.700 -0.001 0.000 2.381 208 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 208 N C 1.881 177.413 175.510 0.036 0.000 1.025 208 N CA 1.164 54.215 53.050 0.002 0.000 0.888 208 N CB -0.351 38.120 38.487 -0.027 0.000 0.965 208 N HN 0.624 nan 8.380 nan 0.000 0.438 209 S N 0.254 115.973 115.700 0.032 0.000 2.395 209 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 209 S C 1.898 176.533 174.600 0.059 0.000 1.027 209 S CA 0.500 58.726 58.200 0.043 0.000 0.965 209 S CB 0.066 63.279 63.200 0.022 0.000 0.812 209 S HN 0.184 nan 8.310 nan 0.000 0.482 210 M N 0.767 120.399 119.600 0.053 0.000 2.175 210 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 210 M C 2.464 178.813 176.300 0.081 0.000 1.063 210 M CA 1.257 56.593 55.300 0.059 0.000 1.119 210 M CB -0.375 32.256 32.600 0.052 0.000 1.377 210 M HN 0.290 nan 8.290 nan 0.000 0.415 211 R N 0.901 121.455 120.500 0.090 0.000 2.081 211 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 211 R C 2.185 178.550 176.300 0.107 0.000 1.131 211 R CA 1.600 57.766 56.100 0.109 0.000 0.960 211 R CB -0.266 30.106 30.300 0.120 0.000 0.856 211 R HN 0.349 nan 8.270 nan 0.000 0.436 212 A N 1.260 124.142 122.820 0.104 0.000 1.908 212 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 212 A C 2.163 179.821 177.584 0.124 0.000 1.181 212 A CA 1.602 53.709 52.037 0.118 0.000 0.627 212 A CB -0.549 18.549 19.000 0.162 0.000 0.818 212 A HN 0.386 nan 8.150 nan 0.000 0.445 213 I N -1.017 119.625 120.570 0.120 0.000 2.286 213 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 213 I C 2.404 178.625 176.117 0.173 0.000 1.115 213 I CA 1.099 62.474 61.300 0.126 0.000 1.392 213 I CB -0.183 37.868 38.000 0.085 0.000 1.065 213 I HN 0.423 nan 8.210 nan 0.000 0.418 214 L N 0.180 121.502 121.223 0.165 0.000 2.005 214 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 214 L C 2.385 179.409 176.870 0.258 0.000 1.072 214 L CA 1.768 56.748 54.840 0.232 0.000 0.744 214 L CB -0.423 41.742 42.059 0.176 0.000 0.895 214 L HN -0.051 nan 8.230 nan 0.000 0.433 215 V N 0.208 120.215 119.914 0.155 0.000 2.343 215 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 215 V C 2.435 178.581 176.094 0.087 0.000 1.051 215 V CA 2.058 64.413 62.300 0.092 0.000 1.036 215 V CB -0.871 30.975 31.823 0.038 0.000 0.654 215 V HN 0.626 nan 8.190 nan 0.000 0.451 216 D N -1.142 119.325 120.400 0.112 0.000 2.104 216 D HA -0.276 4.364 4.640 -0.000 0.000 0.194 216 D C 2.019 178.417 176.300 0.162 0.000 0.994 216 D CA 1.849 55.915 54.000 0.109 0.000 0.830 216 D CB -0.069 40.800 40.800 0.115 0.000 0.959 216 D HN 0.593 nan 8.370 nan 0.000 0.452 217 W N 1.701 123.031 121.300 0.050 0.000 2.338 217 W HA -0.146 4.513 4.660 -0.000 0.000 0.304 217 W C 2.194 178.758 176.519 0.075 0.000 1.212 217 W CA 1.122 58.505 57.345 0.063 0.000 1.264 217 W CB -0.599 28.901 29.460 0.066 0.000 1.142 217 W HN -0.014 nan 8.180 nan 0.000 0.512 218 L N -0.376 120.810 121.223 -0.060 0.000 2.093 218 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 218 L C 2.319 179.086 176.870 -0.171 0.000 1.085 218 L CA 1.031 55.722 54.840 -0.248 0.000 0.755 218 L CB -1.156 40.868 42.059 -0.057 0.000 0.904 218 L HN -0.162 nan 8.230 nan 0.000 0.435 219 V N -0.041 119.830 119.914 -0.073 0.000 2.332 219 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 219 V C 2.365 178.427 176.094 -0.053 0.000 1.055 219 V CA 1.879 64.157 62.300 -0.037 0.000 1.038 219 V CB -0.425 31.400 31.823 0.005 0.000 0.651 219 V HN 0.469 nan 8.190 nan 0.000 0.450 220 E N -0.425 119.723 120.200 -0.088 0.000 2.106 220 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 220 E C 2.227 178.746 176.600 -0.135 0.000 0.984 220 E CA 1.310 57.661 56.400 -0.081 0.000 0.806 220 E CB -0.092 29.582 29.700 -0.044 0.000 0.750 220 E HN 0.466 nan 8.360 nan 0.000 0.458 221 V N 0.483 120.222 119.914 -0.293 0.000 2.343 221 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 221 V C 2.287 178.375 176.094 -0.009 0.000 1.051 221 V CA 1.932 64.105 62.300 -0.212 0.000 1.036 221 V CB -0.835 30.713 31.823 -0.459 0.000 0.654 221 V HN 0.402 nan 8.190 nan 0.000 0.451 222 G N -0.637 108.145 108.800 -0.031 0.000 2.418 222 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 222 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 222 G C 1.496 176.427 174.900 0.051 0.000 1.158 222 G CA 0.559 45.682 45.100 0.039 0.000 0.771 222 G HN 0.455 nan 8.290 nan 0.000 0.545 223 E N 0.493 120.704 120.200 0.019 0.000 2.058 223 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 223 E C 2.350 178.938 176.600 -0.019 0.000 0.997 223 E CA 1.447 57.854 56.400 0.012 0.000 0.801 223 E CB -0.217 29.486 29.700 0.004 0.000 0.746 223 E HN 0.628 nan 8.360 nan 0.000 0.450 224 E N -0.166 120.006 120.200 -0.046 0.000 2.110 224 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 224 E C 1.084 177.502 176.600 -0.302 0.000 0.988 224 E CA 1.091 57.391 56.400 -0.167 0.000 0.804 224 E CB -0.184 29.404 29.700 -0.187 0.000 0.745 224 E HN 0.286 nan 8.360 nan 0.000 0.458 225 Y N 0.117 120.380 120.300 -0.062 0.000 2.524 225 Y HA 0.326 4.876 4.550 -0.000 0.000 0.266 225 Y C -0.192 175.695 175.900 -0.023 0.000 1.180 225 Y CA -0.099 57.964 58.100 -0.063 0.000 1.244 225 Y CB 0.368 38.756 38.460 -0.118 0.000 1.125 225 Y HN -0.132 nan 8.280 nan 0.000 0.524 226 K N 0.588 121.034 120.400 0.077 0.000 3.096 226 K HA -0.198 4.122 4.320 -0.000 0.000 0.266 226 K C -0.787 175.872 176.600 0.099 0.000 1.043 226 K CA 0.228 56.555 56.287 0.066 0.000 0.758 226 K CB -1.747 30.779 32.500 0.044 0.000 1.260 226 K HN 0.343 nan 8.250 nan 0.000 0.481 227 L N 1.158 122.449 121.223 0.114 0.000 2.395 227 L HA 0.154 4.494 4.340 -0.000 0.000 0.269 227 L C 1.284 178.218 176.870 0.107 0.000 1.133 227 L CA -0.767 54.142 54.840 0.116 0.000 0.812 227 L CB 0.622 42.753 42.059 0.120 0.000 1.125 227 L HN 0.171 nan 8.230 nan 0.000 0.452 228 Q N 1.565 121.428 119.800 0.105 0.000 2.474 228 Q HA -0.006 4.333 4.340 -0.000 0.000 0.256 228 Q C 0.692 176.768 176.000 0.126 0.000 1.048 228 Q CA 0.070 55.938 55.803 0.108 0.000 0.922 228 Q CB 0.441 29.235 28.738 0.094 0.000 1.288 228 Q HN 0.489 nan 8.270 nan 0.000 0.484 229 N N 1.424 120.214 118.700 0.150 0.000 2.309 229 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 229 N C 1.390 177.026 175.510 0.211 0.000 1.018 229 N CA 0.766 53.933 53.050 0.195 0.000 0.876 229 N CB 0.111 38.737 38.487 0.231 0.000 0.972 229 N HN 0.525 nan 8.380 nan 0.000 0.434 230 E N 0.956 121.225 120.200 0.116 0.000 2.118 230 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 230 E C 1.448 178.106 176.600 0.097 0.000 0.992 230 E CA 1.429 57.874 56.400 0.075 0.000 0.804 230 E CB -0.327 29.404 29.700 0.052 0.000 0.741 230 E HN 0.247 nan 8.360 nan 0.000 0.458 231 T N 1.327 115.942 114.554 0.101 0.000 2.777 231 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 231 T C 1.812 176.528 174.700 0.027 0.000 1.040 231 T CA 1.033 63.178 62.100 0.075 0.000 1.141 231 T CB -0.359 68.570 68.868 0.103 0.000 0.868 231 T HN 0.168 nan 8.240 nan 0.000 0.444 232 L N 0.286 121.544 121.223 0.058 0.000 1.990 232 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 232 L C 2.519 179.349 176.870 -0.066 0.000 1.072 232 L CA 2.074 56.911 54.840 -0.005 0.000 0.755 232 L CB -0.436 41.627 42.059 0.006 0.000 0.889 232 L HN 0.362 nan 8.230 nan 0.000 0.432 233 H N -0.647 118.378 119.070 -0.075 0.000 2.387 233 H HA -0.140 4.415 4.556 -0.000 0.000 0.299 233 H C 2.184 177.393 175.328 -0.199 0.000 1.090 233 H CA 1.626 57.614 56.048 -0.100 0.000 1.332 233 H CB -0.065 29.658 29.762 -0.065 0.000 1.386 233 H HN 0.273 nan 8.280 nan 0.000 0.516 234 L N -0.522 120.603 121.223 -0.164 0.000 2.056 234 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 234 L C 2.728 179.033 176.870 -0.943 0.000 1.078 234 L CA 0.911 55.418 54.840 -0.554 0.000 0.749 234 L CB -0.522 41.236 42.059 -0.502 0.000 0.901 234 L HN 0.321 nan 8.230 nan 0.000 0.433 235 A N -0.092 122.410 122.820 -0.531 0.000 1.892 235 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 235 A C 2.318 179.770 177.584 -0.220 0.000 1.188 235 A CA 2.181 54.017 52.037 -0.336 0.000 0.631 235 A CB -0.977 17.943 19.000 -0.134 0.000 0.822 235 A HN 0.213 nan 8.150 nan 0.000 0.447 236 V N 1.279 121.085 119.914 -0.179 0.000 2.343 236 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 236 V C 2.510 178.567 176.094 -0.061 0.000 1.051 236 V CA 2.090 64.336 62.300 -0.089 0.000 1.036 236 V CB -1.108 30.655 31.823 -0.100 0.000 0.654 236 V HN 0.781 nan 8.190 nan 0.000 0.451 237 N N 0.009 118.628 118.700 -0.134 0.000 2.043 237 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 237 N C 2.026 177.583 175.510 0.079 0.000 1.037 237 N CA 2.038 55.058 53.050 -0.049 0.000 0.851 237 N CB -0.229 38.203 38.487 -0.092 0.000 1.027 237 N HN 0.473 nan 8.380 nan 0.000 0.422 238 Y N 1.553 121.833 120.300 -0.034 0.000 2.081 238 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 238 Y C 2.645 178.541 175.900 -0.007 0.000 1.163 238 Y CA 0.637 58.712 58.100 -0.042 0.000 1.135 238 Y CB -1.142 37.265 38.460 -0.088 0.000 0.970 238 Y HN 0.064 nan 8.280 nan 0.000 0.498 239 I N 0.059 120.707 120.570 0.131 0.000 2.163 239 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 239 I C 2.053 178.220 176.117 0.082 0.000 1.085 239 I CA 1.810 63.165 61.300 0.091 0.000 1.347 239 I CB -0.428 37.608 38.000 0.061 0.000 1.044 239 I HN 0.136 nan 8.210 nan 0.000 0.408 240 D N 0.438 120.881 120.400 0.071 0.000 2.144 240 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 240 D C 2.379 178.606 176.300 -0.122 0.000 0.978 240 D CA 1.078 55.093 54.000 0.025 0.000 0.833 240 D CB -0.170 40.749 40.800 0.197 0.000 0.961 240 D HN 0.266 nan 8.370 nan 0.000 0.470 241 R N -0.598 119.904 120.500 0.002 0.000 2.092 241 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 241 R C 2.171 178.435 176.300 -0.061 0.000 1.119 241 R CA 0.554 56.643 56.100 -0.019 0.000 0.970 241 R CB -0.320 30.008 30.300 0.047 0.000 0.864 241 R HN 0.136 nan 8.270 nan 0.000 0.440 242 F N 1.244 121.108 119.950 -0.142 0.000 2.051 242 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 242 F C 1.743 177.406 175.800 -0.230 0.000 1.122 242 F CA 1.516 59.424 58.000 -0.153 0.000 1.201 242 F CB -0.177 38.757 39.000 -0.110 0.000 0.978 242 F HN -0.102 nan 8.300 nan 0.000 0.472 243 L N -0.510 120.613 121.223 -0.166 0.000 2.353 243 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 243 L C 2.205 178.674 176.870 -0.668 0.000 1.133 243 L CA 0.939 55.535 54.840 -0.407 0.000 0.798 243 L CB -0.869 40.923 42.059 -0.446 0.000 0.922 243 L HN 0.097 nan 8.230 nan 0.000 0.445 244 S N -0.625 114.675 115.700 -0.667 0.000 2.507 244 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 244 S C 1.618 176.085 174.600 -0.222 0.000 0.988 244 S CA 1.261 59.227 58.200 -0.389 0.000 0.944 244 S CB -0.014 63.058 63.200 -0.212 0.000 0.762 244 S HN 0.667 nan 8.310 nan 0.000 0.526 245 S N -1.057 114.466 115.700 -0.295 0.000 2.820 245 S HA 0.408 4.878 4.470 -0.000 0.000 0.265 245 S C -0.043 174.371 174.600 -0.309 0.000 1.043 245 S CA -0.570 57.481 58.200 -0.248 0.000 1.245 245 S CB 0.342 63.405 63.200 -0.229 0.000 1.187 245 S HN 0.118 nan 8.310 nan 0.000 0.673 246 M N 2.038 121.392 119.600 -0.409 0.000 2.263 246 M HA 0.516 4.996 4.480 -0.000 0.000 0.295 246 M C -0.721 175.469 176.300 -0.184 0.000 1.028 246 M CA -0.343 54.735 55.300 -0.369 0.000 0.921 246 M CB 1.455 33.634 32.600 -0.703 0.000 1.601 246 M HN -0.037 nan 8.290 nan 0.000 0.440 247 S N 1.881 117.527 115.700 -0.090 0.000 2.549 247 S HA 0.542 5.011 4.470 -0.000 0.000 0.279 247 S C -0.103 174.510 174.600 0.021 0.000 1.321 247 S CA -0.433 57.757 58.200 -0.017 0.000 1.054 247 S CB 0.562 63.758 63.200 -0.008 0.000 0.899 247 S HN 0.489 nan 8.310 nan 0.000 0.497 248 V N 4.789 124.737 119.914 0.056 0.000 2.686 248 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 248 V C -0.240 175.895 176.094 0.068 0.000 1.065 248 V CA -0.756 61.595 62.300 0.085 0.000 0.894 248 V CB 1.829 33.735 31.823 0.138 0.000 1.004 248 V HN 0.726 nan 8.190 nan 0.000 0.424 249 L N 4.538 125.797 121.223 0.059 0.000 2.418 249 L HA 0.418 4.758 4.340 -0.000 0.000 0.265 249 L C 1.933 178.835 176.870 0.054 0.000 1.143 249 L CA -0.406 54.464 54.840 0.049 0.000 0.809 249 L CB 1.108 43.192 42.059 0.042 0.000 1.124 249 L HN 0.839 nan 8.230 nan 0.000 0.456 250 R N 1.525 122.052 120.500 0.045 0.000 2.139 250 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 250 R C 1.483 177.811 176.300 0.047 0.000 1.145 250 R CA 1.572 57.697 56.100 0.042 0.000 0.976 250 R CB -0.710 29.607 30.300 0.029 0.000 0.866 250 R HN 0.818 nan 8.270 nan 0.000 0.449 251 G N 0.619 109.449 108.800 0.051 0.000 2.598 251 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 251 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 251 G C 1.160 176.150 174.900 0.150 0.000 1.131 251 G CA 0.067 45.208 45.100 0.069 0.000 0.785 251 G HN 0.169 nan 8.290 nan 0.000 0.539 252 K N -0.183 120.284 120.400 0.112 0.000 2.374 252 K HA 0.326 4.646 4.320 -0.000 0.000 0.202 252 K C 1.968 178.580 176.600 0.020 0.000 1.040 252 K CA -0.453 55.884 56.287 0.083 0.000 1.085 252 K CB 0.198 32.725 32.500 0.045 0.000 0.873 252 K HN 0.250 nan 8.250 nan 0.000 0.539 253 L N 1.406 122.661 121.223 0.053 0.000 1.990 253 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 253 L C 2.573 179.456 176.870 0.021 0.000 1.072 253 L CA 1.866 56.732 54.840 0.043 0.000 0.755 253 L CB -0.133 41.962 42.059 0.060 0.000 0.889 253 L HN 0.325 nan 8.230 nan 0.000 0.432 254 Q N -0.639 119.194 119.800 0.054 0.000 2.124 254 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 254 Q C 2.205 178.202 176.000 -0.005 0.000 0.977 254 Q CA 1.492 57.330 55.803 0.058 0.000 0.850 254 Q CB -0.052 28.702 28.738 0.026 0.000 0.901 254 Q HN 0.451 nan 8.270 nan 0.000 0.429 255 L N -0.067 120.968 121.223 -0.315 0.000 2.046 255 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 255 L C 2.077 178.728 176.870 -0.365 0.000 1.077 255 L CA 1.413 55.824 54.840 -0.715 0.000 0.747 255 L CB -0.578 40.771 42.059 -1.183 0.000 0.896 255 L HN 0.071 nan 8.230 nan 0.000 0.432 256 V N 0.208 119.950 119.914 -0.286 0.000 2.287 256 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 256 V C 2.634 178.591 176.094 -0.228 0.000 1.053 256 V CA 1.894 63.983 62.300 -0.352 0.000 1.027 256 V CB -1.795 29.834 31.823 -0.323 0.000 0.646 256 V HN 0.625 nan 8.190 nan 0.000 0.447 257 G N -0.651 108.107 108.800 -0.070 0.000 2.418 257 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 257 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 257 G C 1.691 176.625 174.900 0.057 0.000 1.158 257 G CA 1.480 46.608 45.100 0.047 0.000 0.771 257 G HN 0.472 nan 8.290 nan 0.000 0.545 258 T N 1.608 116.212 114.554 0.085 0.000 2.708 258 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 258 T C 2.812 177.386 174.700 -0.211 0.000 1.037 258 T CA 1.544 63.684 62.100 0.066 0.000 1.146 258 T CB -0.342 68.616 68.868 0.150 0.000 0.865 258 T HN 0.362 nan 8.240 nan 0.000 0.435 259 A N 1.335 124.019 122.820 -0.227 0.000 1.930 259 A HA 0.242 4.562 4.320 -0.000 0.000 0.217 259 A C 2.642 180.079 177.584 -0.246 0.000 1.175 259 A CA 1.672 53.542 52.037 -0.278 0.000 0.627 259 A CB -1.052 17.785 19.000 -0.271 0.000 0.815 259 A HN 0.491 nan 8.150 nan 0.000 0.443 260 A N -0.963 121.753 122.820 -0.174 0.000 1.908 260 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 260 A C 2.166 179.737 177.584 -0.021 0.000 1.181 260 A CA 2.307 54.327 52.037 -0.028 0.000 0.627 260 A CB -0.466 18.537 19.000 0.004 0.000 0.818 260 A HN 0.508 nan 8.150 nan 0.000 0.445 261 M N -0.914 118.610 119.600 -0.128 0.000 2.132 261 M HA 0.000 4.480 4.480 -0.000 0.000 0.263 261 M C 1.890 178.007 176.300 -0.306 0.000 1.065 261 M CA 1.441 56.663 55.300 -0.129 0.000 1.122 261 M CB -0.595 31.979 32.600 -0.044 0.000 1.365 261 M HN 0.399 nan 8.290 nan 0.000 0.411 262 L N -0.315 120.471 121.223 -0.728 0.000 2.017 262 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 262 L C 2.011 178.744 176.870 -0.228 0.000 1.073 262 L CA 1.855 56.226 54.840 -0.783 0.000 0.745 262 L CB -0.724 40.813 42.059 -0.870 0.000 0.894 262 L HN 0.379 nan 8.230 nan 0.000 0.432 263 L N -0.429 120.709 121.223 -0.141 0.000 2.046 263 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 263 L C 2.694 179.664 176.870 0.167 0.000 1.077 263 L CA 1.236 56.068 54.840 -0.013 0.000 0.747 263 L CB -0.913 41.082 42.059 -0.106 0.000 0.896 263 L HN 0.425 nan 8.230 nan 0.000 0.432 264 A N -0.989 121.970 122.820 0.232 0.000 1.969 264 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 264 A C 2.494 180.209 177.584 0.218 0.000 1.169 264 A CA 1.848 54.042 52.037 0.260 0.000 0.635 264 A CB -0.445 18.591 19.000 0.061 0.000 0.810 264 A HN 0.361 nan 8.150 nan 0.000 0.445 265 S N -0.177 115.617 115.700 0.156 0.000 2.355 265 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 265 S C 1.944 176.638 174.600 0.156 0.000 1.031 265 S CA 1.693 59.996 58.200 0.171 0.000 0.993 265 S CB -0.222 63.119 63.200 0.235 0.000 0.859 265 S HN 0.635 nan 8.310 nan 0.000 0.453 266 K N 0.142 120.626 120.400 0.140 0.000 2.147 266 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 266 K C 1.773 178.456 176.600 0.137 0.000 1.049 266 K CA 1.154 57.510 56.287 0.116 0.000 0.936 266 K CB -0.224 32.330 32.500 0.091 0.000 0.722 266 K HN 0.321 nan 8.250 nan 0.000 0.446 267 F N 1.457 121.443 119.950 0.061 0.000 2.098 267 F HA -0.156 4.371 4.527 -0.000 0.000 0.294 267 F C 2.258 178.088 175.800 0.050 0.000 1.107 267 F CA 1.533 59.573 58.000 0.066 0.000 1.234 267 F CB 0.181 39.249 39.000 0.114 0.000 1.002 267 F HN -0.092 nan 8.300 nan 0.000 0.472 268 E N 0.025 120.359 120.200 0.223 0.000 2.251 268 E HA 0.032 4.381 4.350 -0.000 0.000 0.194 268 E C 0.156 176.779 176.600 0.037 0.000 0.964 268 E CA 0.223 56.700 56.400 0.130 0.000 0.868 268 E CB -0.039 29.805 29.700 0.239 0.000 0.828 268 E HN 0.219 nan 8.360 nan 0.000 0.481 269 E N 0.287 120.519 120.200 0.053 0.000 2.301 269 E HA 0.127 4.477 4.350 -0.000 0.000 0.275 269 E C 1.194 177.766 176.600 -0.047 0.000 1.030 269 E CA -0.188 56.230 56.400 0.031 0.000 0.852 269 E CB 1.257 31.009 29.700 0.087 0.000 1.060 269 E HN 0.174 nan 8.360 nan 0.000 0.401 270 I N 1.021 121.519 120.570 -0.120 0.000 2.252 270 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 270 I C 0.312 176.153 176.117 -0.460 0.000 1.102 270 I CA 1.246 62.346 61.300 -0.334 0.000 1.385 270 I CB 0.004 37.718 38.000 -0.476 0.000 1.064 270 I HN 0.354 nan 8.210 nan 0.000 0.414 271 Y N 1.933 122.252 120.300 0.033 0.000 2.863 271 Y HA 0.358 4.908 4.550 -0.000 0.000 0.348 271 Y C -2.209 173.723 175.900 0.052 0.000 1.028 271 Y CA -3.657 54.465 58.100 0.037 0.000 1.213 271 Y CB -0.324 38.156 38.460 0.034 0.000 1.120 271 Y HN -0.031 nan 8.280 nan 0.000 0.598 272 P HA 0.148 nan 4.420 nan 0.000 0.271 272 P C -2.532 174.855 177.300 0.145 0.000 1.216 272 P CA -1.215 61.983 63.100 0.163 0.000 0.776 272 P CB 0.636 32.428 31.700 0.153 0.000 0.881 273 P HA 0.128 nan 4.420 nan 0.000 0.269 273 P C 0.185 177.521 177.300 0.060 0.000 1.209 273 P CA 0.176 63.213 63.100 -0.105 0.000 0.776 273 P CB 0.454 31.725 31.700 -0.714 0.000 0.876 274 E N 0.309 120.523 120.200 0.025 0.000 2.408 274 E HA 0.002 4.352 4.350 -0.000 0.000 0.259 274 E C 1.206 177.919 176.600 0.190 0.000 1.110 274 E CA -0.443 56.017 56.400 0.100 0.000 0.929 274 E CB 0.558 30.293 29.700 0.058 0.000 0.971 274 E HN 0.117 nan 8.360 nan 0.000 0.438 275 V N 2.375 122.409 119.914 0.201 0.000 2.332 275 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 275 V C 2.064 178.284 176.094 0.210 0.000 1.055 275 V CA 2.309 64.748 62.300 0.232 0.000 1.038 275 V CB -0.888 31.015 31.823 0.133 0.000 0.651 275 V HN 0.840 nan 8.190 nan 0.000 0.450 276 A N -0.393 122.510 122.820 0.139 0.000 1.948 276 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 276 A C 2.216 179.888 177.584 0.146 0.000 1.177 276 A CA 2.138 54.252 52.037 0.128 0.000 0.636 276 A CB -0.484 18.566 19.000 0.083 0.000 0.815 276 A HN 0.652 nan 8.150 nan 0.000 0.449 277 E N -1.351 118.892 120.200 0.073 0.000 2.072 277 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 277 E C 1.656 178.239 176.600 -0.028 0.000 0.985 277 E CA 1.106 57.507 56.400 0.002 0.000 0.801 277 E CB -0.252 29.337 29.700 -0.185 0.000 0.750 277 E HN 0.689 nan 8.360 nan 0.000 0.452 278 F N 0.415 120.369 119.950 0.006 0.000 2.134 278 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 278 F C 2.311 178.214 175.800 0.172 0.000 1.097 278 F CA 0.770 58.801 58.000 0.051 0.000 1.264 278 F CB -0.667 38.340 39.000 0.012 0.000 1.001 278 F HN -0.109 nan 8.300 nan 0.000 0.479 279 V N -0.663 119.457 119.914 0.343 0.000 2.255 279 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 279 V C 2.107 178.361 176.094 0.266 0.000 1.051 279 V CA 2.200 64.670 62.300 0.283 0.000 1.018 279 V CB -0.989 30.968 31.823 0.223 0.000 0.641 279 V HN 0.429 nan 8.190 nan 0.000 0.445 280 Y N 1.664 122.055 120.300 0.151 0.000 2.193 280 Y HA -0.264 4.286 4.550 -0.000 0.000 0.285 280 Y C 2.154 178.158 175.900 0.174 0.000 1.166 280 Y CA 2.236 60.417 58.100 0.135 0.000 1.181 280 Y CB -0.275 38.252 38.460 0.112 0.000 0.976 280 Y HN 0.431 nan 8.280 nan 0.000 0.520 281 I N -1.600 119.110 120.570 0.233 0.000 2.928 281 I HA -0.033 4.137 4.170 -0.000 0.000 0.266 281 I C 1.897 178.212 176.117 0.330 0.000 1.234 281 I CA 1.365 62.806 61.300 0.236 0.000 1.483 281 I CB -1.220 36.999 38.000 0.365 0.000 1.097 281 I HN 0.213 nan 8.210 nan 0.000 0.455 282 T N -2.261 112.471 114.554 0.296 0.000 3.361 282 T HA 0.014 4.364 4.350 -0.000 0.000 0.251 282 T C 0.430 175.108 174.700 -0.036 0.000 1.131 282 T CA -0.070 62.122 62.100 0.154 0.000 1.001 282 T CB -1.097 67.890 68.868 0.199 0.000 1.003 282 T HN 0.452 nan 8.240 nan 0.000 0.558 283 D N 2.258 122.612 120.400 -0.076 0.000 2.720 283 D HA -0.171 4.469 4.640 -0.000 0.000 0.229 283 D C -0.050 176.181 176.300 -0.115 0.000 1.198 283 D CA 1.166 55.073 54.000 -0.155 0.000 0.639 283 D CB -1.439 39.280 40.800 -0.135 0.000 1.003 283 D HN 0.533 nan 8.370 nan 0.000 0.411 284 D N -2.167 118.195 120.400 -0.064 0.000 2.911 284 D HA -0.184 4.455 4.640 -0.000 0.000 0.227 284 D C 1.163 177.391 176.300 -0.119 0.000 1.164 284 D CA 1.531 55.508 54.000 -0.039 0.000 0.782 284 D CB -1.368 39.423 40.800 -0.016 0.000 1.094 284 D HN 0.396 nan 8.370 nan 0.000 0.425 285 T N -1.524 112.887 114.554 -0.240 0.000 2.788 285 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 285 T C 0.694 174.995 174.700 -0.665 0.000 1.044 285 T CA 1.278 63.064 62.100 -0.523 0.000 1.139 285 T CB 0.019 68.415 68.868 -0.787 0.000 0.867 285 T HN 0.314 nan 8.240 nan 0.000 0.454 286 Y N 0.381 120.686 120.300 0.008 0.000 2.602 286 Y HA 0.490 5.040 4.550 -0.000 0.000 0.342 286 Y C 0.736 176.655 175.900 0.032 0.000 1.029 286 Y CA -1.821 56.288 58.100 0.016 0.000 1.080 286 Y CB 0.758 39.228 38.460 0.017 0.000 1.284 286 Y HN -0.107 nan 8.280 nan 0.000 0.485 287 T N -2.567 112.108 114.554 0.202 0.000 2.824 287 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 287 T C 1.066 175.845 174.700 0.131 0.000 0.975 287 T CA -0.633 61.545 62.100 0.130 0.000 0.966 287 T CB 1.217 70.138 68.868 0.088 0.000 1.054 287 T HN 0.809 nan 8.240 nan 0.000 0.533 288 K N 0.386 120.847 120.400 0.102 0.000 2.057 288 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 288 K C 2.229 178.866 176.600 0.061 0.000 1.050 288 K CA 1.161 57.502 56.287 0.090 0.000 0.935 288 K CB -0.207 32.342 32.500 0.082 0.000 0.715 288 K HN 0.543 nan 8.250 nan 0.000 0.439 289 K N 0.785 121.216 120.400 0.051 0.000 2.044 289 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 289 K C 2.265 178.876 176.600 0.018 0.000 1.049 289 K CA 2.059 58.364 56.287 0.031 0.000 0.927 289 K CB -0.028 32.489 32.500 0.029 0.000 0.713 289 K HN 0.266 nan 8.250 nan 0.000 0.443 290 Q N -0.414 119.406 119.800 0.034 0.000 2.030 290 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 290 Q C 2.054 178.024 176.000 -0.049 0.000 0.986 290 Q CA 1.852 57.657 55.803 0.004 0.000 0.843 290 Q CB -0.128 28.643 28.738 0.055 0.000 0.904 290 Q HN 0.118 nan 8.270 nan 0.000 0.420 291 V N 1.217 121.115 119.914 -0.027 0.000 2.332 291 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 291 V C 2.175 178.231 176.094 -0.062 0.000 1.055 291 V CA 1.601 63.862 62.300 -0.064 0.000 1.038 291 V CB -0.551 31.272 31.823 -0.001 0.000 0.651 291 V HN 0.375 nan 8.190 nan 0.000 0.450 292 L N -0.908 120.303 121.223 -0.020 0.000 2.217 292 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 292 L C 2.755 179.624 176.870 -0.002 0.000 1.107 292 L CA 1.306 56.142 54.840 -0.008 0.000 0.783 292 L CB -0.503 41.566 42.059 0.017 0.000 0.919 292 L HN 0.261 nan 8.230 nan 0.000 0.442 293 R N -0.763 119.724 120.500 -0.022 0.000 2.075 293 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 293 R C 2.208 178.492 176.300 -0.025 0.000 1.114 293 R CA 1.056 57.136 56.100 -0.032 0.000 0.972 293 R CB -0.221 30.047 30.300 -0.053 0.000 0.869 293 R HN 0.157 nan 8.270 nan 0.000 0.437 294 M N 1.539 121.094 119.600 -0.076 0.000 2.117 294 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 294 M C 1.970 178.187 176.300 -0.138 0.000 1.065 294 M CA 1.755 56.977 55.300 -0.130 0.000 1.114 294 M CB -0.259 32.210 32.600 -0.219 0.000 1.361 294 M HN 0.085 nan 8.290 nan 0.000 0.408 295 E N -1.231 118.897 120.200 -0.120 0.000 2.070 295 E HA -0.326 4.024 4.350 -0.000 0.000 0.197 295 E C 2.215 178.751 176.600 -0.106 0.000 1.004 295 E CA 1.742 58.061 56.400 -0.135 0.000 0.805 295 E CB -0.557 29.079 29.700 -0.106 0.000 0.744 295 E HN 0.710 nan 8.360 nan 0.000 0.451 296 H N 0.308 119.303 119.070 -0.125 0.000 2.352 296 H HA -0.145 4.410 4.556 -0.000 0.000 0.299 296 H C 2.187 177.452 175.328 -0.105 0.000 1.097 296 H CA 1.714 57.701 56.048 -0.102 0.000 1.311 296 H CB -0.068 29.666 29.762 -0.045 0.000 1.377 296 H HN 0.333 nan 8.280 nan 0.000 0.504 297 L N 0.406 121.702 121.223 0.122 0.000 2.131 297 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 297 L C 2.550 179.481 176.870 0.102 0.000 1.087 297 L CA 0.899 55.817 54.840 0.130 0.000 0.767 297 L CB -0.629 41.511 42.059 0.135 0.000 0.917 297 L HN 0.032 nan 8.230 nan 0.000 0.441 298 V N -0.290 119.603 119.914 -0.034 0.000 2.295 298 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 298 V C 2.557 178.549 176.094 -0.171 0.000 1.049 298 V CA 2.029 64.287 62.300 -0.070 0.000 1.024 298 V CB -0.574 31.071 31.823 -0.296 0.000 0.648 298 V HN 0.411 nan 8.190 nan 0.000 0.447 299 L N -0.555 120.457 121.223 -0.353 0.000 2.042 299 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 299 L C 2.662 179.233 176.870 -0.499 0.000 1.076 299 L CA 1.787 56.227 54.840 -0.667 0.000 0.749 299 L CB -0.640 40.770 42.059 -1.082 0.000 0.893 299 L HN 0.290 nan 8.230 nan 0.000 0.432 300 K N -0.386 119.862 120.400 -0.254 0.000 2.002 300 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 300 K C 2.052 178.626 176.600 -0.043 0.000 1.048 300 K CA 1.475 57.716 56.287 -0.077 0.000 0.930 300 K CB -0.378 32.131 32.500 0.015 0.000 0.714 300 K HN 0.107 nan 8.250 nan 0.000 0.438 301 V N 1.975 121.876 119.914 -0.021 0.000 2.392 301 V HA -0.212 3.907 4.120 -0.000 0.000 0.249 301 V C 2.016 178.079 176.094 -0.052 0.000 1.059 301 V CA 1.556 63.830 62.300 -0.043 0.000 1.051 301 V CB -0.362 31.418 31.823 -0.071 0.000 0.658 301 V HN 0.296 nan 8.190 nan 0.000 0.455 302 L N 0.572 121.753 121.223 -0.070 0.000 2.591 302 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 302 L C 1.356 178.185 176.870 -0.068 0.000 1.133 302 L CA 0.754 55.539 54.840 -0.091 0.000 0.880 302 L CB -1.028 40.927 42.059 -0.174 0.000 1.033 302 L HN 0.650 nan 8.230 nan 0.000 0.450 303 T N -3.618 110.916 114.554 -0.033 0.000 3.897 303 T HA -0.339 4.011 4.350 -0.000 0.000 0.353 303 T C 0.430 175.252 174.700 0.203 0.000 0.758 303 T CA 0.764 62.914 62.100 0.083 0.000 1.883 303 T CB -2.743 66.160 68.868 0.059 0.000 1.849 303 T HN 0.380 nan 8.240 nan 0.000 0.791 304 F N -0.970 118.920 119.950 -0.101 0.000 3.006 304 F HA -0.160 4.367 4.527 -0.000 0.000 0.289 304 F C 0.515 176.251 175.800 -0.106 0.000 0.772 304 F CA 1.163 59.097 58.000 -0.111 0.000 1.162 304 F CB -1.449 37.505 39.000 -0.076 0.000 1.382 304 F HN 0.504 nan 8.300 nan 0.000 0.406 305 D N 2.011 122.415 120.400 0.006 0.000 2.494 305 D HA 0.317 4.957 4.640 -0.000 0.000 0.217 305 D C 1.150 177.382 176.300 -0.113 0.000 1.153 305 D CA -0.061 53.932 54.000 -0.013 0.000 0.954 305 D CB 0.504 41.305 40.800 0.000 0.000 1.034 305 D HN 0.347 nan 8.370 nan 0.000 0.518 306 L N 0.476 121.605 121.223 -0.158 0.000 2.638 306 L HA 0.190 4.530 4.340 -0.000 0.000 0.232 306 L C 1.342 177.960 176.870 -0.420 0.000 1.099 306 L CA 0.066 54.696 54.840 -0.350 0.000 0.883 306 L CB 0.391 42.167 42.059 -0.471 0.000 1.136 306 L HN 0.169 nan 8.230 nan 0.000 0.492 307 A N 1.367 124.026 122.820 -0.269 0.000 3.118 307 A HA 0.591 4.911 4.320 -0.000 0.000 0.256 307 A C 0.668 178.210 177.584 -0.069 0.000 1.667 307 A CA -0.207 51.712 52.037 -0.197 0.000 1.338 307 A CB -0.625 18.464 19.000 0.148 0.000 1.127 307 A HN 0.197 nan 8.150 nan 0.000 0.634 308 A N 2.036 124.809 122.820 -0.078 0.000 2.354 308 A HA 0.648 4.968 4.320 -0.000 0.000 0.269 308 A C -2.556 175.003 177.584 -0.042 0.000 1.109 308 A CA -1.461 50.560 52.037 -0.027 0.000 0.800 308 A CB -0.019 18.992 19.000 0.019 0.000 1.045 308 A HN 0.437 nan 8.150 nan 0.000 0.489 309 P HA 0.292 nan 4.420 nan 0.000 0.271 309 P C -0.049 177.263 177.300 0.021 0.000 1.216 309 P CA 0.209 63.276 63.100 -0.055 0.000 0.776 309 P CB 0.981 32.677 31.700 -0.006 0.000 0.881 310 T N -1.793 112.755 114.554 -0.011 0.000 2.907 310 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 310 T C 1.051 175.798 174.700 0.079 0.000 1.066 310 T CA -0.761 61.363 62.100 0.040 0.000 1.012 310 T CB 0.582 69.430 68.868 -0.033 0.000 1.184 310 T HN -0.045 nan 8.240 nan 0.000 0.522 311 V N 1.284 121.244 119.914 0.077 0.000 2.287 311 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 311 V C 2.802 178.810 176.094 -0.143 0.000 1.053 311 V CA 2.533 64.855 62.300 0.037 0.000 1.027 311 V CB -1.240 30.623 31.823 0.066 0.000 0.646 311 V HN 0.995 nan 8.190 nan 0.000 0.447 312 N N -0.252 118.205 118.700 -0.405 0.000 2.091 312 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 312 N C 1.907 177.242 175.510 -0.291 0.000 1.021 312 N CA 1.990 54.794 53.050 -0.410 0.000 0.862 312 N CB -0.171 37.977 38.487 -0.564 0.000 1.018 312 N HN 0.575 nan 8.380 nan 0.000 0.429 313 Q N -1.436 118.204 119.800 -0.266 0.000 2.050 313 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 313 Q C 1.699 177.445 176.000 -0.424 0.000 0.980 313 Q CA 1.469 57.082 55.803 -0.317 0.000 0.840 313 Q CB -0.150 28.373 28.738 -0.359 0.000 0.898 313 Q HN 0.431 nan 8.270 nan 0.000 0.424 314 F N 0.376 120.119 119.950 -0.345 0.000 2.146 314 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 314 F C 2.039 177.248 175.800 -0.984 0.000 1.096 314 F CA 0.859 58.497 58.000 -0.602 0.000 1.275 314 F CB -0.330 38.327 39.000 -0.572 0.000 1.008 314 F HN 0.040 nan 8.300 nan 0.000 0.480 315 L N -0.113 120.758 121.223 -0.587 0.000 1.990 315 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 315 L C 2.699 178.898 176.870 -1.119 0.000 1.072 315 L CA 2.231 56.590 54.840 -0.802 0.000 0.755 315 L CB -1.232 40.456 42.059 -0.619 0.000 0.889 315 L HN 0.318 nan 8.230 nan 0.000 0.432 316 T N -3.769 110.375 114.554 -0.683 0.000 2.833 316 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 316 T C 1.751 176.366 174.700 -0.143 0.000 1.054 316 T CA 1.007 62.912 62.100 -0.326 0.000 1.135 316 T CB -0.215 68.598 68.868 -0.091 0.000 0.869 316 T HN 0.365 nan 8.240 nan 0.000 0.466 317 Q N -0.544 119.137 119.800 -0.198 0.000 2.083 317 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 317 Q C 2.160 178.206 176.000 0.078 0.000 0.969 317 Q CA 1.187 56.978 55.803 -0.020 0.000 0.838 317 Q CB -0.189 28.541 28.738 -0.012 0.000 0.900 317 Q HN 0.588 nan 8.270 nan 0.000 0.436 318 Y N -0.274 119.896 120.300 -0.218 0.000 2.145 318 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 318 Y C 2.133 177.839 175.900 -0.324 0.000 1.145 318 Y CA 0.324 58.182 58.100 -0.404 0.000 1.148 318 Y CB -0.954 37.169 38.460 -0.562 0.000 0.981 318 Y HN 0.089 nan 8.280 nan 0.000 0.507 319 F N -0.078 119.760 119.950 -0.185 0.000 2.141 319 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 319 F C 2.250 178.089 175.800 0.065 0.000 1.079 319 F CA 0.798 58.771 58.000 -0.045 0.000 1.264 319 F CB -1.544 37.492 39.000 0.059 0.000 1.011 319 F HN 0.067 nan 8.300 nan 0.000 0.487 320 L N -1.002 120.397 121.223 0.293 0.000 2.549 320 L HA -0.180 4.160 4.340 -0.000 0.000 0.229 320 L C 1.232 178.180 176.870 0.129 0.000 1.158 320 L CA 0.854 55.807 54.840 0.189 0.000 0.842 320 L CB -0.592 41.541 42.059 0.125 0.000 0.952 320 L HN 0.279 nan 8.230 nan 0.000 0.452 321 H N -1.135 117.958 119.070 0.038 0.000 2.488 321 H HA 0.218 4.774 4.556 -0.000 0.000 0.294 321 H C 0.137 175.520 175.328 0.092 0.000 1.088 321 H CA -0.204 55.853 56.048 0.016 0.000 1.086 321 H CB 0.674 30.401 29.762 -0.058 0.000 1.569 321 H HN 0.353 nan 8.280 nan 0.000 0.548 322 Q N 2.138 122.075 119.800 0.228 0.000 2.230 322 Q HA 0.138 4.478 4.340 -0.000 0.000 0.253 322 Q C -0.345 175.727 176.000 0.120 0.000 0.919 322 Q CA -0.741 55.207 55.803 0.241 0.000 0.908 322 Q CB 1.157 30.061 28.738 0.278 0.000 1.245 322 Q HN 0.427 nan 8.270 nan 0.000 0.437 323 Q N 3.436 123.295 119.800 0.098 0.000 2.674 323 Q HA 0.395 4.735 4.340 -0.000 0.000 0.249 323 Q C -2.456 173.563 176.000 0.032 0.000 1.011 323 Q CA -1.649 54.184 55.803 0.049 0.000 0.734 323 Q CB 1.075 29.837 28.738 0.040 0.000 1.201 323 Q HN 0.477 nan 8.270 nan 0.000 0.498 324 P HA 0.432 nan 4.420 nan 0.000 0.344 324 P C -0.629 176.691 177.300 0.034 0.000 1.321 324 P CA -0.610 62.504 63.100 0.023 0.000 0.773 324 P CB 0.240 31.944 31.700 0.007 0.000 1.723 325 A N 0.818 123.652 122.820 0.022 0.000 2.454 325 A HA 0.224 4.544 4.320 -0.000 0.000 0.260 325 A C 0.322 177.902 177.584 -0.008 0.000 1.106 325 A CA -0.132 51.914 52.037 0.014 0.000 0.780 325 A CB -1.000 18.003 19.000 0.005 0.000 1.044 325 A HN 0.492 nan 8.150 nan 0.000 0.498 326 N N 2.144 120.834 118.700 -0.016 0.000 2.446 326 N HA 0.145 4.885 4.740 -0.000 0.000 0.265 326 N C 0.948 176.423 175.510 -0.057 0.000 0.975 326 N CA -0.127 52.902 53.050 -0.035 0.000 0.928 326 N CB 1.374 39.846 38.487 -0.026 0.000 1.160 326 N HN 0.720 nan 8.380 nan 0.000 0.495 327 C N 3.409 122.677 119.300 -0.052 0.000 2.446 327 C HA 0.174 4.634 4.460 -0.000 0.000 0.279 327 C C 1.950 176.990 174.990 0.084 0.000 1.366 327 C CA 0.212 59.231 59.018 0.001 0.000 1.763 327 C CB -0.365 27.382 27.740 0.012 0.000 1.929 327 C HN 0.645 nan 8.230 nan 0.000 0.509 328 K N 1.053 121.466 120.400 0.023 0.000 2.167 328 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 328 K C 2.174 178.818 176.600 0.073 0.000 1.052 328 K CA 1.052 57.387 56.287 0.080 0.000 0.956 328 K CB -0.132 32.376 32.500 0.014 0.000 0.735 328 K HN 0.480 nan 8.250 nan 0.000 0.451 329 V N 1.909 121.833 119.914 0.018 0.000 2.261 329 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 329 V C 2.063 178.189 176.094 0.055 0.000 1.047 329 V CA 1.795 64.105 62.300 0.015 0.000 1.015 329 V CB -0.370 31.434 31.823 -0.031 0.000 0.642 329 V HN 0.346 nan 8.190 nan 0.000 0.446 330 E N 0.020 120.153 120.200 -0.111 0.000 2.038 330 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 330 E C 2.434 179.133 176.600 0.165 0.000 1.000 330 E CA 1.796 57.975 56.400 -0.369 0.000 0.803 330 E CB -0.254 29.048 29.700 -0.664 0.000 0.750 330 E HN 0.505 nan 8.360 nan 0.000 0.448 331 S N 0.858 116.689 115.700 0.219 0.000 2.368 331 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 331 S C 1.901 176.700 174.600 0.332 0.000 1.030 331 S CA 0.694 59.123 58.200 0.380 0.000 0.999 331 S CB -0.204 63.244 63.200 0.413 0.000 0.844 331 S HN 0.142 nan 8.310 nan 0.000 0.459 332 L N 1.874 123.231 121.223 0.223 0.000 2.083 332 L HA 0.022 4.362 4.340 -0.000 0.000 0.209 332 L C 2.301 179.261 176.870 0.150 0.000 1.083 332 L CA 1.760 56.694 54.840 0.156 0.000 0.752 332 L CB -1.027 41.093 42.059 0.103 0.000 0.899 332 L HN 0.236 nan 8.230 nan 0.000 0.433 333 A N -0.737 122.226 122.820 0.239 0.000 1.877 333 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 333 A C 2.203 179.906 177.584 0.199 0.000 1.186 333 A CA 2.094 54.306 52.037 0.291 0.000 0.620 333 A CB -0.542 18.834 19.000 0.627 0.000 0.822 333 A HN 0.458 nan 8.150 nan 0.000 0.443 334 M N -1.461 118.310 119.600 0.285 0.000 2.106 334 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 334 M C 2.129 178.349 176.300 -0.133 0.000 1.068 334 M CA 1.491 56.895 55.300 0.173 0.000 1.100 334 M CB -1.513 31.306 32.600 0.366 0.000 1.351 334 M HN 0.584 nan 8.290 nan 0.000 0.404 335 F N 1.271 120.875 119.950 -0.577 0.000 2.102 335 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 335 F C 2.045 177.515 175.800 -0.551 0.000 1.105 335 F CA 1.498 58.849 58.000 -1.082 0.000 1.239 335 F CB -0.543 37.873 39.000 -0.973 0.000 0.991 335 F HN 0.010 nan 8.300 nan 0.000 0.474 336 L N 0.043 120.944 121.223 -0.536 0.000 2.093 336 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 336 L C 2.820 179.435 176.870 -0.425 0.000 1.085 336 L CA 1.276 55.772 54.840 -0.573 0.000 0.755 336 L CB -1.587 40.261 42.059 -0.352 0.000 0.904 336 L HN 0.351 nan 8.230 nan 0.000 0.435 337 G N -0.676 107.978 108.800 -0.242 0.000 2.432 337 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 337 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 337 G C 1.496 176.320 174.900 -0.127 0.000 1.135 337 G CA 0.543 45.564 45.100 -0.132 0.000 0.767 337 G HN 0.374 nan 8.290 nan 0.000 0.550 338 E N -0.376 119.704 120.200 -0.201 0.000 2.152 338 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 338 E C 2.530 178.924 176.600 -0.343 0.000 0.983 338 E CA 0.084 56.350 56.400 -0.223 0.000 0.818 338 E CB -0.096 29.511 29.700 -0.154 0.000 0.758 338 E HN 0.383 nan 8.360 nan 0.000 0.467 339 L N 0.666 121.592 121.223 -0.496 0.000 2.131 339 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 339 L C 2.588 179.221 176.870 -0.395 0.000 1.092 339 L CA 1.276 55.831 54.840 -0.476 0.000 0.759 339 L CB -0.517 41.184 42.059 -0.597 0.000 0.903 339 L HN 0.230 nan 8.230 nan 0.000 0.435 340 S N -0.041 115.357 115.700 -0.504 0.000 2.469 340 S HA -0.132 4.337 4.470 -0.000 0.000 0.238 340 S C 1.861 176.298 174.600 -0.271 0.000 0.998 340 S CA 0.742 58.535 58.200 -0.679 0.000 0.957 340 S CB -0.474 62.205 63.200 -0.869 0.000 0.764 340 S HN 0.414 nan 8.310 nan 0.000 0.514 341 L N 0.421 121.505 121.223 -0.231 0.000 2.141 341 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 341 L C 2.436 179.263 176.870 -0.071 0.000 1.094 341 L CA 0.654 55.399 54.840 -0.158 0.000 0.763 341 L CB -0.473 41.431 42.059 -0.257 0.000 0.908 341 L HN 0.324 nan 8.230 nan 0.000 0.437 342 I N -0.545 119.974 120.570 -0.084 0.000 2.233 342 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 342 I C 0.446 176.604 176.117 0.067 0.000 1.093 342 I CA 1.213 62.494 61.300 -0.031 0.000 1.380 342 I CB -0.605 37.310 38.000 -0.141 0.000 1.067 342 I HN 0.197 nan 8.210 nan 0.000 0.413 343 D N 1.596 122.075 120.400 0.132 0.000 2.467 343 D HA 0.333 4.973 4.640 -0.000 0.000 0.220 343 D C 1.087 177.502 176.300 0.192 0.000 1.103 343 D CA 0.023 54.144 54.000 0.203 0.000 0.886 343 D CB 1.900 42.874 40.800 0.290 0.000 1.025 343 D HN 0.049 nan 8.370 nan 0.000 0.514 344 A N 2.625 125.497 122.820 0.088 0.000 1.969 344 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 344 A C 0.970 178.529 177.584 -0.042 0.000 1.169 344 A CA 0.937 52.990 52.037 0.027 0.000 0.635 344 A CB 0.016 18.992 19.000 -0.040 0.000 0.810 344 A HN 0.437 nan 8.150 nan 0.000 0.445 345 D N -1.002 119.363 120.400 -0.060 0.000 2.349 345 D HA 0.409 5.049 4.640 -0.000 0.000 0.232 345 D C -1.893 174.330 176.300 -0.128 0.000 1.071 345 D CA -1.931 51.998 54.000 -0.117 0.000 0.832 345 D CB 1.483 42.217 40.800 -0.110 0.000 1.086 345 D HN 0.060 nan 8.370 nan 0.000 0.504 346 P HA 0.060 nan 4.420 nan 0.000 0.267 346 P C 0.369 177.421 177.300 -0.413 0.000 1.289 346 P CA 0.042 62.916 63.100 -0.377 0.000 0.866 346 P CB 0.113 31.564 31.700 -0.415 0.000 1.309 347 Y N -0.441 119.872 120.300 0.020 0.000 2.571 347 Y HA -0.020 4.530 4.550 -0.000 0.000 0.294 347 Y C 2.103 178.004 175.900 0.002 0.000 1.141 347 Y CA 0.310 58.465 58.100 0.091 0.000 1.308 347 Y CB -0.842 37.681 38.460 0.105 0.000 1.002 347 Y HN -0.143 nan 8.280 nan 0.000 0.551 348 L N 0.432 121.670 121.223 0.025 0.000 2.191 348 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 348 L C 1.934 178.739 176.870 -0.109 0.000 1.103 348 L CA 1.536 56.367 54.840 -0.015 0.000 0.769 348 L CB -0.746 41.286 42.059 -0.046 0.000 0.908 348 L HN 0.104 nan 8.230 nan 0.000 0.438 349 K N -1.726 118.496 120.400 -0.297 0.000 2.280 349 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 349 K C -0.333 176.000 176.600 -0.446 0.000 1.047 349 K CA 0.760 56.769 56.287 -0.464 0.000 0.942 349 K CB -0.066 31.968 32.500 -0.777 0.000 0.739 349 K HN 0.138 nan 8.250 nan 0.000 0.457 350 Y N 0.488 120.786 120.300 -0.003 0.000 2.360 350 Y HA 0.285 4.835 4.550 -0.000 0.000 0.337 350 Y C 0.268 176.167 175.900 -0.001 0.000 1.039 350 Y CA -1.307 56.786 58.100 -0.011 0.000 1.109 350 Y CB 0.681 39.150 38.460 0.015 0.000 1.201 350 Y HN -0.193 nan 8.280 nan 0.000 0.458 351 L N 5.311 126.606 121.223 0.120 0.000 2.483 351 L HA 0.063 4.403 4.340 -0.000 0.000 0.276 351 L C -1.337 175.551 176.870 0.030 0.000 1.213 351 L CA -1.283 53.590 54.840 0.055 0.000 0.843 351 L CB 0.464 42.534 42.059 0.018 0.000 1.107 351 L HN 0.473 nan 8.230 nan 0.000 0.487 352 P HA -0.207 nan 4.420 nan 0.000 0.216 352 P C 1.551 178.750 177.300 -0.168 0.000 1.150 352 P CA 1.560 64.677 63.100 0.029 0.000 0.843 352 P CB 0.124 31.928 31.700 0.173 0.000 0.787 353 S N -1.714 113.645 115.700 -0.569 0.000 2.423 353 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 353 S C 1.942 176.504 174.600 -0.064 0.000 1.014 353 S CA 1.178 58.890 58.200 -0.812 0.000 0.965 353 S CB -1.559 60.990 63.200 -1.085 0.000 0.785 353 S HN -0.035 nan 8.310 nan 0.000 0.495 354 V N 2.033 121.881 119.914 -0.110 0.000 2.346 354 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 354 V C 2.447 178.432 176.094 -0.181 0.000 1.037 354 V CA 1.578 63.729 62.300 -0.248 0.000 1.029 354 V CB -0.661 30.977 31.823 -0.309 0.000 0.663 354 V HN 0.469 nan 8.190 nan 0.000 0.454 355 I N 0.757 121.274 120.570 -0.089 0.000 2.208 355 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 355 I C 2.664 178.764 176.117 -0.027 0.000 1.097 355 I CA 1.596 62.854 61.300 -0.071 0.000 1.363 355 I CB -0.616 37.378 38.000 -0.010 0.000 1.051 355 I HN 0.290 nan 8.210 nan 0.000 0.413 356 A N 0.921 123.766 122.820 0.040 0.000 1.933 356 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 356 A C 2.428 180.228 177.584 0.359 0.000 1.175 356 A CA 1.922 54.045 52.037 0.145 0.000 0.628 356 A CB -1.362 17.664 19.000 0.044 0.000 0.814 356 A HN 0.473 nan 8.150 nan 0.000 0.444 357 G N -0.525 108.454 108.800 0.299 0.000 2.414 357 G HA2 0.033 3.992 3.960 -0.000 0.000 0.215 357 G HA3 0.033 3.992 3.960 -0.000 0.000 0.215 357 G C 1.805 176.593 174.900 -0.187 0.000 1.188 357 G CA 1.427 46.483 45.100 -0.074 0.000 0.783 357 G HN 0.804 nan 8.290 nan 0.000 0.537 358 A N 1.213 123.903 122.820 -0.218 0.000 1.917 358 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 358 A C 2.793 180.384 177.584 0.013 0.000 1.182 358 A CA 2.679 54.621 52.037 -0.157 0.000 0.633 358 A CB -0.832 18.048 19.000 -0.200 0.000 0.819 358 A HN 0.874 nan 8.150 nan 0.000 0.448 359 A N -1.796 121.060 122.820 0.059 0.000 1.929 359 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 359 A C 2.014 179.742 177.584 0.240 0.000 1.176 359 A CA 1.457 53.550 52.037 0.092 0.000 0.628 359 A CB -0.601 18.431 19.000 0.053 0.000 0.816 359 A HN 0.618 nan 8.150 nan 0.000 0.444 360 F N 0.313 120.407 119.950 0.240 0.000 2.113 360 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 360 F C 2.196 178.204 175.800 0.347 0.000 1.103 360 F CA 2.030 60.263 58.000 0.388 0.000 1.248 360 F CB -0.735 38.622 39.000 0.595 0.000 0.999 360 F HN 0.512 nan 8.300 nan 0.000 0.475 361 H N -0.379 118.814 119.070 0.205 0.000 2.321 361 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 361 H C 2.129 177.478 175.328 0.035 0.000 1.087 361 H CA 2.287 58.391 56.048 0.093 0.000 1.319 361 H CB -0.603 29.187 29.762 0.046 0.000 1.379 361 H HN 0.272 nan 8.280 nan 0.000 0.501 362 L N 0.518 121.726 121.223 -0.024 0.000 2.042 362 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 362 L C 2.448 179.310 176.870 -0.013 0.000 1.076 362 L CA 2.053 56.873 54.840 -0.033 0.000 0.749 362 L CB -1.350 40.741 42.059 0.053 0.000 0.893 362 L HN 0.478 nan 8.230 nan 0.000 0.432 363 A N -1.344 121.462 122.820 -0.024 0.000 1.929 363 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 363 A C 2.206 179.744 177.584 -0.077 0.000 1.176 363 A CA 1.480 53.511 52.037 -0.010 0.000 0.628 363 A CB -0.777 18.254 19.000 0.052 0.000 0.816 363 A HN 0.407 nan 8.150 nan 0.000 0.444 364 L N -1.655 119.441 121.223 -0.212 0.000 1.955 364 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 364 L C 2.320 179.113 176.870 -0.128 0.000 1.072 364 L CA 2.349 57.046 54.840 -0.238 0.000 0.755 364 L CB -0.904 40.943 42.059 -0.353 0.000 0.888 364 L HN 0.512 nan 8.230 nan 0.000 0.432 365 Y N 0.105 120.228 120.300 -0.294 0.000 2.102 365 Y HA -0.374 4.176 4.550 -0.000 0.000 0.280 365 Y C 2.578 178.416 175.900 -0.104 0.000 1.178 365 Y CA 2.537 60.499 58.100 -0.230 0.000 1.146 365 Y CB -0.814 37.428 38.460 -0.364 0.000 0.968 365 Y HN 0.266 nan 8.280 nan 0.000 0.504 366 T N -0.939 113.629 114.554 0.024 0.000 2.746 366 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 366 T C 1.978 176.657 174.700 -0.034 0.000 1.039 366 T CA 1.792 63.917 62.100 0.042 0.000 1.142 366 T CB -0.623 68.361 68.868 0.193 0.000 0.866 366 T HN 0.195 nan 8.240 nan 0.000 0.444 367 V N 1.182 121.071 119.914 -0.041 0.000 2.492 367 V HA -0.003 4.117 4.120 -0.000 0.000 0.241 367 V C 2.714 178.764 176.094 -0.073 0.000 1.041 367 V CA 1.820 64.098 62.300 -0.037 0.000 1.057 367 V CB -0.391 31.421 31.823 -0.018 0.000 0.711 367 V HN 0.683 nan 8.190 nan 0.000 0.468 368 T N -3.803 110.690 114.554 -0.100 0.000 2.975 368 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 368 T C 1.543 176.155 174.700 -0.146 0.000 1.003 368 T CA 1.194 63.234 62.100 -0.100 0.000 0.932 368 T CB 1.063 69.888 68.868 -0.071 0.000 1.087 368 T HN 0.919 nan 8.240 nan 0.000 0.512 369 G N 1.124 109.777 108.800 -0.244 0.000 2.199 369 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 369 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 369 G C -0.002 174.783 174.900 -0.192 0.000 0.982 369 G CA 0.271 45.145 45.100 -0.377 0.000 0.632 369 G HN 0.716 nan 8.290 nan 0.000 0.529 370 Q N 0.411 120.166 119.800 -0.075 0.000 2.443 370 Q HA 0.629 4.969 4.340 -0.000 0.000 0.232 370 Q C 0.195 176.265 176.000 0.117 0.000 1.026 370 Q CA 0.459 56.277 55.803 0.026 0.000 0.924 370 Q CB 0.842 29.584 28.738 0.007 0.000 1.256 370 Q HN 0.304 nan 8.270 nan 0.000 0.519 371 S N -0.024 115.787 115.700 0.184 0.000 2.566 371 S HA 0.234 4.704 4.470 -0.000 0.000 0.298 371 S C -1.318 173.500 174.600 0.362 0.000 1.083 371 S CA -0.798 57.600 58.200 0.331 0.000 0.978 371 S CB 0.726 64.156 63.200 0.383 0.000 1.073 371 S HN 0.661 nan 8.310 nan 0.000 0.491 372 W N 5.598 127.114 121.300 0.361 0.000 2.505 372 W HA -0.077 4.582 4.660 -0.000 0.000 0.358 372 W C -2.532 174.080 176.519 0.156 0.000 0.929 372 W CA -0.409 57.081 57.345 0.241 0.000 0.983 372 W CB -0.043 29.499 29.460 0.136 0.000 1.057 372 W HN 0.364 nan 8.180 nan 0.000 0.582 373 P HA 0.005 nan 4.420 nan 0.000 0.276 373 P C 0.240 177.368 177.300 -0.287 0.000 1.252 373 P CA 0.227 63.236 63.100 -0.152 0.000 0.802 373 P CB 0.879 32.541 31.700 -0.064 0.000 1.035 374 E N 0.763 120.883 120.200 -0.132 0.000 2.106 374 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 374 E C 1.892 178.413 176.600 -0.131 0.000 0.984 374 E CA 1.898 58.233 56.400 -0.109 0.000 0.806 374 E CB -0.675 29.002 29.700 -0.037 0.000 0.750 374 E HN 0.453 nan 8.360 nan 0.000 0.458 375 S N 0.030 115.670 115.700 -0.101 0.000 2.383 375 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 375 S C 2.024 176.531 174.600 -0.156 0.000 1.030 375 S CA 1.201 59.383 58.200 -0.031 0.000 1.002 375 S CB -0.504 62.769 63.200 0.122 0.000 0.829 375 S HN 0.273 nan 8.310 nan 0.000 0.467 376 L N 0.619 121.577 121.223 -0.441 0.000 2.179 376 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 376 L C 2.452 179.020 176.870 -0.503 0.000 1.096 376 L CA 0.782 55.162 54.840 -0.767 0.000 0.779 376 L CB -0.500 40.656 42.059 -1.506 0.000 0.922 376 L HN 0.290 nan 8.230 nan 0.000 0.443 377 I N -0.616 119.726 120.570 -0.380 0.000 2.286 377 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 377 I C 2.771 178.875 176.117 -0.021 0.000 1.115 377 I CA 1.191 62.479 61.300 -0.020 0.000 1.392 377 I CB -0.326 37.693 38.000 0.033 0.000 1.065 377 I HN 0.219 nan 8.210 nan 0.000 0.418 378 R N 0.863 121.322 120.500 -0.069 0.000 2.066 378 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 378 R C 2.420 178.692 176.300 -0.046 0.000 1.131 378 R CA 1.452 57.531 56.100 -0.034 0.000 0.955 378 R CB -0.143 30.144 30.300 -0.022 0.000 0.851 378 R HN 0.264 nan 8.270 nan 0.000 0.432 379 K N -0.030 120.308 120.400 -0.104 0.000 2.001 379 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 379 K C 1.791 178.322 176.600 -0.116 0.000 1.048 379 K CA 1.958 58.161 56.287 -0.141 0.000 0.932 379 K CB -0.022 32.306 32.500 -0.287 0.000 0.715 379 K HN 0.264 nan 8.250 nan 0.000 0.437 380 T N -3.584 110.888 114.554 -0.138 0.000 3.057 380 T HA 0.177 4.527 4.350 -0.000 0.000 0.254 380 T C 1.354 175.861 174.700 -0.321 0.000 1.094 380 T CA 0.628 62.614 62.100 -0.191 0.000 1.088 380 T CB 0.230 68.957 68.868 -0.234 0.000 0.934 380 T HN 0.429 nan 8.240 nan 0.000 0.497 381 G N 0.860 109.601 108.800 -0.099 0.000 2.155 381 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 381 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 381 G C -0.296 174.693 174.900 0.148 0.000 0.983 381 G CA 0.232 45.329 45.100 -0.005 0.000 0.676 381 G HN 0.590 nan 8.290 nan 0.000 0.528 382 Y N 1.869 122.268 120.300 0.165 0.000 2.341 382 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 382 Y C 1.303 177.353 175.900 0.251 0.000 0.997 382 Y CA -0.984 57.202 58.100 0.143 0.000 1.149 382 Y CB 0.900 39.410 38.460 0.083 0.000 1.171 382 Y HN 0.305 nan 8.280 nan 0.000 0.494 383 T N -0.573 114.138 114.554 0.261 0.000 2.862 383 T HA 0.224 4.574 4.350 -0.000 0.000 0.276 383 T C 1.062 175.761 174.700 -0.002 0.000 0.974 383 T CA -0.767 61.444 62.100 0.185 0.000 0.966 383 T CB 1.024 69.949 68.868 0.095 0.000 1.072 383 T HN 0.388 nan 8.240 nan 0.000 0.538 384 L N 0.398 121.614 121.223 -0.013 0.000 2.191 384 L HA 0.072 4.411 4.340 -0.000 0.000 0.212 384 L C 2.540 179.292 176.870 -0.197 0.000 1.103 384 L CA 1.635 56.350 54.840 -0.208 0.000 0.769 384 L CB -1.458 40.508 42.059 -0.155 0.000 0.908 384 L HN 0.924 nan 8.230 nan 0.000 0.438 385 E N -0.609 119.528 120.200 -0.105 0.000 2.047 385 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 385 E C 2.349 178.876 176.600 -0.122 0.000 0.987 385 E CA 1.577 57.920 56.400 -0.095 0.000 0.799 385 E CB -0.172 29.501 29.700 -0.045 0.000 0.752 385 E HN 0.560 nan 8.360 nan 0.000 0.449 386 S N 0.150 115.779 115.700 -0.118 0.000 2.382 386 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 386 S C 2.001 176.435 174.600 -0.277 0.000 1.027 386 S CA 1.193 59.298 58.200 -0.159 0.000 0.991 386 S CB -0.550 62.578 63.200 -0.120 0.000 0.823 386 S HN 0.323 nan 8.310 nan 0.000 0.469 387 L N 0.682 121.689 121.223 -0.360 0.000 2.478 387 L HA 0.116 4.456 4.340 -0.000 0.000 0.223 387 L C 2.661 179.320 176.870 -0.352 0.000 1.140 387 L CA 0.472 55.043 54.840 -0.449 0.000 0.842 387 L CB -0.420 41.276 42.059 -0.606 0.000 0.953 387 L HN 0.304 nan 8.230 nan 0.000 0.452 388 K N 0.907 121.149 120.400 -0.263 0.000 2.000 388 K HA -0.208 4.112 4.320 -0.000 0.000 0.218 388 K C -0.259 176.242 176.600 -0.165 0.000 1.053 388 K CA 2.003 58.172 56.287 -0.196 0.000 0.946 388 K CB -1.013 31.404 32.500 -0.138 0.000 0.723 388 K HN 0.184 nan 8.250 nan 0.000 0.446 389 P HA -0.216 nan 4.420 nan 0.000 0.216 389 P C 1.641 178.841 177.300 -0.166 0.000 1.157 389 P CA 1.225 64.285 63.100 -0.067 0.000 0.880 389 P CB -0.092 31.629 31.700 0.034 0.000 0.791 390 C N -1.314 117.703 119.300 -0.472 0.000 2.446 390 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 390 C C 2.495 177.298 174.990 -0.311 0.000 1.275 390 C CA 0.455 58.988 59.018 -0.808 0.000 1.727 390 C CB -2.012 25.054 27.740 -1.123 0.000 2.010 390 C HN 0.082 nan 8.230 nan 0.000 0.486 391 L N 1.134 122.209 121.223 -0.247 0.000 1.997 391 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 391 L C 2.528 179.390 176.870 -0.014 0.000 1.074 391 L CA 2.225 56.992 54.840 -0.121 0.000 0.763 391 L CB -1.155 40.804 42.059 -0.166 0.000 0.890 391 L HN 0.334 nan 8.230 nan 0.000 0.434 392 M N -1.265 118.321 119.600 -0.025 0.000 2.144 392 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 392 M C 1.891 178.245 176.300 0.090 0.000 1.067 392 M CA 1.563 56.893 55.300 0.049 0.000 1.095 392 M CB -1.282 31.327 32.600 0.015 0.000 1.365 392 M HN 0.276 nan 8.290 nan 0.000 0.406 393 D N 0.169 120.604 120.400 0.058 0.000 2.120 393 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 393 D C 2.085 178.512 176.300 0.211 0.000 0.972 393 D CA 0.798 54.849 54.000 0.084 0.000 0.837 393 D CB -0.119 40.685 40.800 0.008 0.000 0.989 393 D HN 0.175 nan 8.370 nan 0.000 0.469 394 L N 0.792 122.157 121.223 0.237 0.000 2.083 394 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 394 L C 2.208 179.232 176.870 0.256 0.000 1.083 394 L CA 1.658 56.639 54.840 0.235 0.000 0.752 394 L CB -0.743 41.374 42.059 0.095 0.000 0.899 394 L HN 0.068 nan 8.230 nan 0.000 0.433 395 H N -0.924 118.225 119.070 0.133 0.000 2.319 395 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 395 H C 2.162 177.581 175.328 0.151 0.000 1.092 395 H CA 1.899 58.043 56.048 0.160 0.000 1.302 395 H CB 0.087 29.905 29.762 0.094 0.000 1.373 395 H HN 0.308 nan 8.280 nan 0.000 0.497 396 Q N -0.309 119.530 119.800 0.064 0.000 2.061 396 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 396 Q C 2.438 178.479 176.000 0.069 0.000 0.984 396 Q CA 1.996 57.794 55.803 -0.009 0.000 0.846 396 Q CB -0.886 27.867 28.738 0.025 0.000 0.902 396 Q HN 0.515 nan 8.270 nan 0.000 0.421 397 T N 0.881 115.531 114.554 0.160 0.000 2.684 397 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 397 T C 1.571 176.388 174.700 0.194 0.000 1.036 397 T CA 1.427 63.638 62.100 0.185 0.000 1.148 397 T CB -0.440 68.563 68.868 0.225 0.000 0.863 397 T HN 0.259 nan 8.240 nan 0.000 0.436 398 Y N 1.720 122.047 120.300 0.046 0.000 2.145 398 Y HA -0.012 4.538 4.550 -0.000 0.000 0.286 398 Y C 2.081 178.023 175.900 0.071 0.000 1.145 398 Y CA 0.649 58.792 58.100 0.073 0.000 1.148 398 Y CB -0.942 37.599 38.460 0.135 0.000 0.981 398 Y HN 0.159 nan 8.280 nan 0.000 0.507 399 L N -0.144 121.083 121.223 0.006 0.000 2.079 399 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 399 L C 2.066 178.919 176.870 -0.027 0.000 1.081 399 L CA 1.850 56.612 54.840 -0.130 0.000 0.752 399 L CB -0.353 41.565 42.059 -0.235 0.000 0.896 399 L HN 0.091 nan 8.230 nan 0.000 0.433 400 K N -0.806 119.619 120.400 0.041 0.000 2.374 400 K HA 0.182 4.502 4.320 -0.000 0.000 0.196 400 K C 1.988 178.667 176.600 0.133 0.000 1.023 400 K CA 0.437 56.765 56.287 0.068 0.000 1.103 400 K CB 0.241 32.780 32.500 0.064 0.000 0.848 400 K HN 0.168 nan 8.250 nan 0.000 0.528 401 A N 2.641 125.564 122.820 0.171 0.000 1.958 401 A HA -0.133 4.187 4.320 -0.000 0.000 0.221 401 A C -0.625 177.078 177.584 0.198 0.000 1.178 401 A CA 1.427 53.589 52.037 0.208 0.000 0.642 401 A CB -1.205 17.965 19.000 0.282 0.000 0.816 401 A HN 0.170 nan 8.150 nan 0.000 0.453 402 P HA 0.004 nan 4.420 nan 0.000 0.236 402 P C 0.874 178.240 177.300 0.109 0.000 1.177 402 P CA 0.927 64.103 63.100 0.127 0.000 0.773 402 P CB 0.148 31.903 31.700 0.092 0.000 0.878 403 Q N -2.409 117.454 119.800 0.106 0.000 2.384 403 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 403 Q C 0.809 176.866 176.000 0.095 0.000 0.904 403 Q CA 0.038 55.889 55.803 0.079 0.000 0.933 403 Q CB -0.506 28.258 28.738 0.042 0.000 1.077 403 Q HN 0.351 nan 8.270 nan 0.000 0.522 404 H N -0.090 119.011 119.070 0.052 0.000 3.038 404 H HA -0.010 4.546 4.556 -0.000 0.000 0.338 404 H C 0.975 176.333 175.328 0.049 0.000 1.041 404 H CA 0.852 56.930 56.048 0.050 0.000 1.394 404 H CB 1.040 30.836 29.762 0.058 0.000 1.357 404 H HN 0.281 nan 8.280 nan 0.000 0.600 405 A N 4.753 127.625 122.820 0.087 0.000 1.940 405 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 405 A C 0.968 178.693 177.584 0.235 0.000 1.176 405 A CA 1.161 53.279 52.037 0.135 0.000 0.631 405 A CB -0.020 19.011 19.000 0.051 0.000 0.814 405 A HN 0.678 nan 8.150 nan 0.000 0.446 406 Q N -0.439 119.614 119.800 0.422 0.000 2.278 406 Q HA 0.459 4.799 4.340 -0.000 0.000 0.257 406 Q C 0.245 176.314 176.000 0.114 0.000 0.928 406 Q CA 0.011 55.936 55.803 0.203 0.000 0.932 406 Q CB 1.488 30.300 28.738 0.124 0.000 1.221 406 Q HN 0.410 nan 8.270 nan 0.000 0.434 407 Q N 0.519 120.381 119.800 0.103 0.000 2.157 407 Q HA 0.167 4.507 4.340 -0.000 0.000 0.235 407 Q C 0.822 176.884 176.000 0.104 0.000 0.803 407 Q CA 0.079 55.945 55.803 0.104 0.000 0.967 407 Q CB 0.854 29.658 28.738 0.111 0.000 1.150 407 Q HN 0.573 nan 8.270 nan 0.000 0.482 408 S N 1.308 117.063 115.700 0.092 0.000 2.407 408 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 408 S C 1.902 176.572 174.600 0.117 0.000 1.036 408 S CA 1.168 59.423 58.200 0.092 0.000 1.013 408 S CB -0.089 63.158 63.200 0.078 0.000 0.820 408 S HN 0.334 nan 8.310 nan 0.000 0.476 409 I N 0.470 121.118 120.570 0.129 0.000 2.277 409 I HA -0.073 4.096 4.170 -0.000 0.000 0.243 409 I C 2.675 179.028 176.117 0.394 0.000 1.094 409 I CA 0.784 62.218 61.300 0.223 0.000 1.393 409 I CB -0.261 37.791 38.000 0.086 0.000 1.078 409 I HN 0.121 nan 8.210 nan 0.000 0.417 410 R N 0.725 121.440 120.500 0.358 0.000 2.103 410 R HA -0.191 4.148 4.340 -0.000 0.000 0.242 410 R C 2.259 178.674 176.300 0.191 0.000 1.142 410 R CA 1.460 57.763 56.100 0.337 0.000 0.960 410 R CB -0.169 30.288 30.300 0.261 0.000 0.858 410 R HN 0.347 nan 8.270 nan 0.000 0.439 411 E N 0.501 120.792 120.200 0.152 0.000 2.047 411 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 411 E C 1.773 178.426 176.600 0.088 0.000 0.987 411 E CA 0.836 57.297 56.400 0.101 0.000 0.799 411 E CB -0.240 29.509 29.700 0.082 0.000 0.752 411 E HN 0.256 nan 8.360 nan 0.000 0.449 412 K N 0.247 120.707 120.400 0.100 0.000 2.034 412 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 412 K C 1.665 178.219 176.600 -0.077 0.000 1.051 412 K CA 1.473 57.769 56.287 0.016 0.000 0.931 412 K CB -0.249 32.249 32.500 -0.003 0.000 0.715 412 K HN 0.157 nan 8.250 nan 0.000 0.446 413 Y N 0.620 120.901 120.300 -0.031 0.000 2.477 413 Y HA 0.053 4.603 4.550 -0.000 0.000 0.303 413 Y C 1.885 177.738 175.900 -0.078 0.000 1.202 413 Y CA 0.410 58.443 58.100 -0.111 0.000 1.282 413 Y CB 0.319 38.618 38.460 -0.268 0.000 1.071 413 Y HN 0.036 nan 8.280 nan 0.000 0.510 414 K N -0.031 120.402 120.400 0.056 0.000 2.211 414 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 414 K C 0.414 177.038 176.600 0.040 0.000 1.052 414 K CA 0.161 56.469 56.287 0.035 0.000 0.973 414 K CB 0.070 32.592 32.500 0.037 0.000 0.766 414 K HN 0.322 nan 8.250 nan 0.000 0.466 415 N N 0.703 119.429 118.700 0.043 0.000 2.231 415 N HA -0.081 4.659 4.740 -0.000 0.000 0.223 415 N C 1.050 176.562 175.510 0.004 0.000 1.329 415 N CA 0.487 53.549 53.050 0.019 0.000 0.889 415 N CB 0.639 39.129 38.487 0.004 0.000 1.125 415 N HN 0.074 nan 8.380 nan 0.000 0.447 416 S N -0.433 115.250 115.700 -0.027 0.000 2.461 416 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 416 S C 1.562 176.072 174.600 -0.150 0.000 1.005 416 S CA 0.697 58.880 58.200 -0.029 0.000 0.942 416 S CB -0.076 63.121 63.200 -0.005 0.000 0.776 416 S HN 0.681 nan 8.310 nan 0.000 0.514 417 K N 0.779 121.031 120.400 -0.248 0.000 2.209 417 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 417 K C 0.724 176.852 176.600 -0.787 0.000 1.048 417 K CA 1.289 57.286 56.287 -0.484 0.000 0.940 417 K CB -0.405 31.789 32.500 -0.510 0.000 0.729 417 K HN 0.457 nan 8.250 nan 0.000 0.451 418 Y N 0.332 120.429 120.300 -0.339 0.000 2.555 418 Y HA 0.235 4.785 4.550 -0.000 0.000 0.259 418 Y C -0.546 175.234 175.900 -0.200 0.000 1.179 418 Y CA -0.211 57.705 58.100 -0.307 0.000 1.230 418 Y CB -0.314 37.988 38.460 -0.263 0.000 1.146 418 Y HN 0.250 nan 8.280 nan 0.000 0.526 419 H N -1.706 117.414 119.070 0.082 0.000 2.861 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.289 419 H C 1.698 177.060 175.328 0.055 0.000 1.176 419 H CA 0.508 56.588 56.048 0.054 0.000 1.146 419 H CB -1.452 28.339 29.762 0.048 0.000 1.330 419 H HN 0.515 nan 8.280 nan 0.000 0.379 420 G N -0.009 108.866 108.800 0.126 0.000 2.321 420 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 420 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 420 G C 1.204 176.128 174.900 0.040 0.000 1.018 420 G CA 1.109 46.252 45.100 0.071 0.000 0.855 420 G HN 1.066 nan 8.290 nan 0.000 0.507 421 V N -1.727 118.220 119.914 0.055 0.000 2.720 421 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 421 V C 2.680 178.651 176.094 -0.205 0.000 1.082 421 V CA 2.524 64.818 62.300 -0.009 0.000 1.101 421 V CB -0.620 31.238 31.823 0.058 0.000 0.693 421 V HN 1.183 nan 8.190 nan 0.000 0.479 422 S N 0.245 115.711 115.700 -0.391 0.000 2.515 422 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 422 S C 1.711 176.216 174.600 -0.158 0.000 0.987 422 S CA 1.202 59.043 58.200 -0.598 0.000 0.936 422 S CB -0.628 62.171 63.200 -0.669 0.000 0.766 422 S HN 0.615 nan 8.310 nan 0.000 0.528 423 L N 0.442 121.624 121.223 -0.068 0.000 2.509 423 L HA 0.330 4.670 4.340 -0.000 0.000 0.222 423 L C 0.777 177.658 176.870 0.020 0.000 1.123 423 L CA -0.005 54.833 54.840 -0.004 0.000 0.856 423 L CB -0.281 41.782 42.059 0.006 0.000 0.985 423 L HN 0.265 nan 8.230 nan 0.000 0.456 424 L N 0.298 121.543 121.223 0.035 0.000 2.473 424 L HA 0.001 4.341 4.340 -0.000 0.000 0.268 424 L C 0.131 177.039 176.870 0.063 0.000 1.215 424 L CA 0.084 54.961 54.840 0.062 0.000 0.823 424 L CB 0.295 42.414 42.059 0.100 0.000 1.099 424 L HN 0.159 nan 8.230 nan 0.000 0.483 425 N N 2.407 121.123 118.700 0.027 0.000 2.444 425 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 425 N C -2.390 173.074 175.510 -0.076 0.000 1.069 425 N CA -1.142 51.889 53.050 -0.033 0.000 0.965 425 N CB 0.653 39.126 38.487 -0.023 0.000 1.092 425 N HN 0.381 nan 8.380 nan 0.000 0.476 426 P HA 0.102 nan 4.420 nan 0.000 0.268 426 P C -2.594 174.670 177.300 -0.060 0.000 1.204 426 P CA -0.959 61.883 63.100 -0.429 0.000 0.768 426 P CB 0.030 31.216 31.700 -0.857 0.000 0.842 427 P HA 0.092 nan 4.420 nan 0.000 0.271 427 P C 0.758 178.183 177.300 0.209 0.000 1.218 427 P CA 0.072 63.258 63.100 0.142 0.000 0.780 427 P CB 1.016 32.843 31.700 0.211 0.000 0.901 428 E N -0.060 120.230 120.200 0.149 0.000 2.107 428 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 428 E C 0.905 177.646 176.600 0.234 0.000 0.982 428 E CA 1.293 57.782 56.400 0.148 0.000 0.809 428 E CB -0.167 29.578 29.700 0.076 0.000 0.756 428 E HN 0.472 nan 8.360 nan 0.000 0.459 429 T N -0.903 113.761 114.554 0.184 0.000 2.916 429 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 429 T C 0.577 175.295 174.700 0.030 0.000 1.055 429 T CA -0.633 61.549 62.100 0.138 0.000 1.009 429 T CB 1.002 69.924 68.868 0.091 0.000 1.118 429 T HN -0.090 nan 8.240 nan 0.000 0.497 430 L N 1.961 123.115 121.223 -0.115 0.000 2.638 430 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 430 L C 0.456 177.183 176.870 -0.238 0.000 1.099 430 L CA -0.150 54.505 54.840 -0.308 0.000 0.883 430 L CB -0.318 41.504 42.059 -0.395 0.000 1.136 430 L HN 0.786 nan 8.230 nan 0.000 0.492 431 N N 1.170 119.820 118.700 -0.083 0.000 2.667 431 N HA -0.181 4.559 4.740 -0.000 0.000 0.263 431 N C -0.711 174.759 175.510 -0.067 0.000 1.038 431 N CA 0.416 53.442 53.050 -0.039 0.000 0.749 431 N CB -1.041 37.457 38.487 0.018 0.000 0.892 431 N HN 0.251 nan 8.380 nan 0.000 0.546 432 L N 0.000 121.177 121.223 -0.077 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 432 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502