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 2cci_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.871 176.094 -0.372 0.000 1.182 175 V CA 0.000 62.216 62.300 -0.140 0.000 1.235 175 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 176 P HA -0.116 nan 4.420 nan 0.000 0.218 176 P C 1.134 178.270 177.300 -0.274 0.000 1.146 176 P CA 1.600 64.317 63.100 -0.640 0.000 0.813 176 P CB 0.245 31.761 31.700 -0.307 0.000 0.778 177 D N -1.398 118.891 120.400 -0.186 0.000 3.691 177 D HA -0.244 4.396 4.640 -0.001 0.000 0.228 177 D C 1.130 177.267 176.300 -0.272 0.000 1.236 177 D CA 1.790 55.659 54.000 -0.219 0.000 0.888 177 D CB -1.022 39.650 40.800 -0.213 0.000 0.969 177 D HN 0.361 nan 8.370 nan 0.000 0.560 178 Y N -1.546 118.818 120.300 0.106 0.000 2.467 178 Y HA 0.153 4.703 4.550 -0.001 0.000 0.250 178 Y C 1.672 177.683 175.900 0.185 0.000 1.155 178 Y CA -0.212 57.959 58.100 0.118 0.000 1.249 178 Y CB 0.089 38.596 38.460 0.079 0.000 1.146 178 Y HN 0.085 nan 8.280 nan 0.000 0.524 179 H N 0.457 119.608 119.070 0.134 0.000 2.265 179 H HA -0.206 4.350 4.556 -0.001 0.000 0.295 179 H C 2.192 177.604 175.328 0.138 0.000 1.084 179 H CA 2.140 58.256 56.048 0.113 0.000 1.261 179 H CB -0.030 29.772 29.762 0.067 0.000 1.360 179 H HN 0.365 nan 8.280 nan 0.000 0.487 180 E N 0.192 120.541 120.200 0.249 0.000 2.072 180 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 180 E C 1.518 178.248 176.600 0.217 0.000 0.985 180 E CA 1.171 57.693 56.400 0.203 0.000 0.801 180 E CB 0.093 29.871 29.700 0.130 0.000 0.750 180 E HN 0.407 nan 8.360 nan 0.000 0.452 181 D N 0.559 121.076 120.400 0.195 0.000 2.116 181 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 181 D C 2.017 178.437 176.300 0.200 0.000 0.998 181 D CA 1.138 55.252 54.000 0.190 0.000 0.836 181 D CB -0.267 40.662 40.800 0.215 0.000 0.951 181 D HN 0.286 nan 8.370 nan 0.000 0.449 182 I N -0.222 120.464 120.570 0.194 0.000 2.252 182 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 182 I C 2.300 178.511 176.117 0.158 0.000 1.102 182 I CA 0.937 62.332 61.300 0.158 0.000 1.385 182 I CB -0.217 37.832 38.000 0.082 0.000 1.064 182 I HN 0.070 nan 8.210 nan 0.000 0.414 183 H N 0.802 119.928 119.070 0.093 0.000 2.319 183 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 183 H C 2.252 177.674 175.328 0.156 0.000 1.092 183 H CA 2.436 58.553 56.048 0.115 0.000 1.302 183 H CB -0.185 29.663 29.762 0.143 0.000 1.373 183 H HN 0.146 nan 8.280 nan 0.000 0.497 184 T N -0.361 114.292 114.554 0.164 0.000 2.674 184 T HA -0.223 4.126 4.350 -0.001 0.000 0.265 184 T C 1.631 176.387 174.700 0.093 0.000 1.039 184 T CA 1.597 63.761 62.100 0.107 0.000 1.150 184 T CB -0.801 68.158 68.868 0.152 0.000 0.864 184 T HN 0.433 nan 8.240 nan 0.000 0.427 185 Y N 1.771 122.084 120.300 0.022 0.000 2.165 185 Y HA -0.105 4.444 4.550 -0.001 0.000 0.286 185 Y C 2.023 177.921 175.900 -0.004 0.000 1.155 185 Y CA 1.061 59.169 58.100 0.013 0.000 1.164 185 Y CB -0.574 37.895 38.460 0.016 0.000 0.978 185 Y HN 0.133 nan 8.280 nan 0.000 0.513 186 L N -0.402 120.791 121.223 -0.049 0.000 1.989 186 L HA -0.267 4.073 4.340 -0.001 0.000 0.211 186 L C 2.653 179.507 176.870 -0.027 0.000 1.071 186 L CA 1.412 56.166 54.840 -0.143 0.000 0.749 186 L CB -0.585 41.299 42.059 -0.291 0.000 0.890 186 L HN 0.076 nan 8.230 nan 0.000 0.431 187 R N 0.067 120.571 120.500 0.007 0.000 2.159 187 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 187 R C 2.034 178.325 176.300 -0.016 0.000 1.131 187 R CA 1.350 57.464 56.100 0.023 0.000 0.982 187 R CB -0.450 29.792 30.300 -0.096 0.000 0.868 187 R HN 0.563 nan 8.270 nan 0.000 0.453 188 E N -0.143 120.014 120.200 -0.071 0.000 2.046 188 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 188 E C 1.657 178.170 176.600 -0.145 0.000 0.982 188 E CA 0.683 57.028 56.400 -0.092 0.000 0.800 188 E CB 0.126 29.773 29.700 -0.089 0.000 0.756 188 E HN 0.003 nan 8.360 nan 0.000 0.449 189 M N 1.375 120.805 119.600 -0.283 0.000 2.229 189 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 189 M C 2.057 178.297 176.300 -0.100 0.000 1.063 189 M CA 1.511 56.651 55.300 -0.266 0.000 1.114 189 M CB -0.897 31.435 32.600 -0.446 0.000 1.387 189 M HN 0.286 nan 8.290 nan 0.000 0.420 190 E N -0.350 119.833 120.200 -0.028 0.000 2.204 190 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 190 E C 1.777 178.396 176.600 0.032 0.000 0.990 190 E CA 1.260 57.691 56.400 0.052 0.000 0.821 190 E CB -0.534 29.264 29.700 0.163 0.000 0.750 190 E HN 0.252 nan 8.360 nan 0.000 0.477 191 V N 1.615 121.535 119.914 0.009 0.000 2.283 191 V HA -0.221 3.899 4.120 -0.001 0.000 0.243 191 V C 2.284 178.380 176.094 0.003 0.000 1.039 191 V CA 2.158 64.463 62.300 0.009 0.000 1.016 191 V CB -0.474 31.353 31.823 0.006 0.000 0.650 191 V HN 0.246 nan 8.190 nan 0.000 0.449 192 K N -0.615 119.777 120.400 -0.013 0.000 2.152 192 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 192 K C 1.756 178.355 176.600 -0.002 0.000 1.048 192 K CA 1.567 57.847 56.287 -0.011 0.000 0.933 192 K CB -0.420 32.066 32.500 -0.023 0.000 0.721 192 K HN 0.402 nan 8.250 nan 0.000 0.447 193 C N 1.692 120.992 119.300 0.001 0.000 2.454 193 C HA 0.140 4.600 4.460 -0.001 0.000 0.321 193 C C 0.677 175.687 174.990 0.034 0.000 1.299 193 C CA -0.653 58.375 59.018 0.016 0.000 1.683 193 C CB -1.569 26.181 27.740 0.017 0.000 1.772 193 C HN 0.216 nan 8.230 nan 0.000 0.596 194 K N 1.726 122.144 120.400 0.031 0.000 2.201 194 K HA 0.385 4.704 4.320 -0.001 0.000 0.278 194 K C -2.181 174.445 176.600 0.044 0.000 1.027 194 K CA -1.095 55.218 56.287 0.042 0.000 0.909 194 K CB 0.530 33.051 32.500 0.035 0.000 1.062 194 K HN 0.013 nan 8.250 nan 0.000 0.465 195 P HA 0.025 nan 4.420 nan 0.000 0.274 195 P C -1.094 176.263 177.300 0.096 0.000 1.264 195 P CA -0.244 62.906 63.100 0.083 0.000 0.795 195 P CB 0.405 32.199 31.700 0.157 0.000 1.064 196 K N -0.085 120.399 120.400 0.140 0.000 2.205 196 K HA 0.175 4.495 4.320 -0.001 0.000 0.279 196 K C 1.214 177.888 176.600 0.122 0.000 1.027 196 K CA -0.620 55.737 56.287 0.117 0.000 0.932 196 K CB 0.787 33.352 32.500 0.109 0.000 1.032 196 K HN 0.047 nan 8.250 nan 0.000 0.466 197 V N 1.778 121.712 119.914 0.032 0.000 2.278 197 V HA -0.228 3.891 4.120 -0.001 0.000 0.251 197 V C 1.253 177.301 176.094 -0.077 0.000 1.062 197 V CA 2.190 64.473 62.300 -0.029 0.000 1.038 197 V CB -0.375 31.412 31.823 -0.060 0.000 0.646 197 V HN 1.034 nan 8.190 nan 0.000 0.447 198 G N -1.511 107.249 108.800 -0.066 0.000 4.782 198 G HA2 0.362 4.322 3.960 -0.001 0.000 0.327 198 G HA3 0.362 4.322 3.960 -0.001 0.000 0.327 198 G C 0.237 175.087 174.900 -0.082 0.000 1.466 198 G CA 0.050 45.074 45.100 -0.127 0.000 1.017 198 G HN 0.485 nan 8.290 nan 0.000 0.543 199 Y N -0.120 120.169 120.300 -0.018 0.000 2.373 199 Y HA 0.117 4.667 4.550 -0.001 0.000 0.293 199 Y C 2.178 178.071 175.900 -0.012 0.000 1.129 199 Y CA 0.700 58.789 58.100 -0.017 0.000 1.226 199 Y CB -0.163 38.287 38.460 -0.016 0.000 1.000 199 Y HN 0.316 nan 8.280 nan 0.000 0.549 200 M N 1.267 120.587 119.600 -0.466 0.000 2.358 200 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 200 M C 1.927 178.180 176.300 -0.079 0.000 1.064 200 M CA 1.320 56.472 55.300 -0.246 0.000 1.093 200 M CB -0.502 31.871 32.600 -0.379 0.000 1.401 200 M HN 0.275 nan 8.290 nan 0.000 0.440 201 K N -0.303 120.051 120.400 -0.077 0.000 2.063 201 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 201 K C 1.425 178.024 176.600 -0.002 0.000 1.048 201 K CA 1.458 57.723 56.287 -0.037 0.000 0.928 201 K CB -0.010 32.469 32.500 -0.036 0.000 0.713 201 K HN 0.384 nan 8.250 nan 0.000 0.442 202 K N 0.275 120.690 120.400 0.026 0.000 2.374 202 K HA 0.057 4.377 4.320 -0.001 0.000 0.196 202 K C 0.075 176.701 176.600 0.042 0.000 1.023 202 K CA 0.061 56.367 56.287 0.031 0.000 1.103 202 K CB 0.522 33.041 32.500 0.032 0.000 0.848 202 K HN 0.108 nan 8.250 nan 0.000 0.528 203 Q N 2.160 122.000 119.800 0.068 0.000 2.281 203 Q HA 0.047 4.387 4.340 -0.001 0.000 0.267 203 Q C -1.674 174.352 176.000 0.042 0.000 1.053 203 Q CA -0.943 54.902 55.803 0.071 0.000 0.905 203 Q CB 0.894 29.703 28.738 0.119 0.000 1.195 203 Q HN 0.100 nan 8.270 nan 0.000 0.398 204 P HA -0.009 nan 4.420 nan 0.000 0.241 204 P C 0.186 177.500 177.300 0.023 0.000 1.191 204 P CA 0.743 63.856 63.100 0.022 0.000 0.771 204 P CB 0.663 32.373 31.700 0.016 0.000 0.929 205 D N -0.742 119.677 120.400 0.032 0.000 2.401 205 D HA 0.116 4.756 4.640 -0.001 0.000 0.269 205 D C 0.590 176.913 176.300 0.038 0.000 1.117 205 D CA -0.105 53.914 54.000 0.031 0.000 0.829 205 D CB 0.494 41.313 40.800 0.031 0.000 1.350 205 D HN 0.140 nan 8.370 nan 0.000 0.529 206 I N -0.420 120.181 120.570 0.051 0.000 2.648 206 I HA 0.712 4.881 4.170 -0.001 0.000 0.304 206 I C -0.153 175.996 176.117 0.052 0.000 1.009 206 I CA -0.624 60.712 61.300 0.060 0.000 1.114 206 I CB 2.087 40.140 38.000 0.088 0.000 1.293 206 I HN -0.105 nan 8.210 nan 0.000 0.449 207 T N -0.233 114.349 114.554 0.046 0.000 2.907 207 T HA 0.380 4.730 4.350 -0.001 0.000 0.290 207 T C 0.590 175.307 174.700 0.029 0.000 1.066 207 T CA -0.829 61.285 62.100 0.024 0.000 1.012 207 T CB 1.533 70.410 68.868 0.014 0.000 1.184 207 T HN 0.652 nan 8.240 nan 0.000 0.522 208 N N 0.924 119.625 118.700 0.003 0.000 2.061 208 N HA -0.157 4.582 4.740 -0.001 0.000 0.193 208 N C 2.063 177.599 175.510 0.044 0.000 1.030 208 N CA 1.797 54.854 53.050 0.012 0.000 0.856 208 N CB -0.872 37.608 38.487 -0.012 0.000 1.023 208 N HN 0.683 nan 8.380 nan 0.000 0.424 209 S N 0.723 116.444 115.700 0.036 0.000 2.387 209 S HA -0.098 4.371 4.470 -0.001 0.000 0.230 209 S C 1.975 176.610 174.600 0.059 0.000 1.035 209 S CA 1.059 59.287 58.200 0.046 0.000 1.014 209 S CB -0.082 63.133 63.200 0.026 0.000 0.836 209 S HN 0.242 nan 8.310 nan 0.000 0.466 210 M N 0.300 119.932 119.600 0.053 0.000 2.156 210 M HA -0.030 4.450 4.480 -0.001 0.000 0.264 210 M C 2.531 178.879 176.300 0.079 0.000 1.067 210 M CA 1.402 56.737 55.300 0.059 0.000 1.131 210 M CB -0.475 32.157 32.600 0.054 0.000 1.368 210 M HN 0.301 nan 8.290 nan 0.000 0.416 211 R N 0.796 121.350 120.500 0.090 0.000 2.091 211 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 211 R C 2.116 178.481 176.300 0.109 0.000 1.136 211 R CA 1.796 57.963 56.100 0.111 0.000 0.959 211 R CB -0.253 30.120 30.300 0.122 0.000 0.856 211 R HN 0.376 nan 8.270 nan 0.000 0.437 212 A N 0.694 123.576 122.820 0.103 0.000 1.969 212 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 212 A C 2.090 179.744 177.584 0.118 0.000 1.169 212 A CA 1.111 53.215 52.037 0.112 0.000 0.635 212 A CB -0.337 18.751 19.000 0.147 0.000 0.810 212 A HN 0.356 nan 8.150 nan 0.000 0.445 213 I N -0.921 119.716 120.570 0.112 0.000 2.394 213 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 213 I C 2.362 178.571 176.117 0.154 0.000 1.136 213 I CA 0.862 62.230 61.300 0.114 0.000 1.425 213 I CB -0.151 37.894 38.000 0.075 0.000 1.079 213 I HN 0.396 nan 8.210 nan 0.000 0.425 214 L N 0.301 121.616 121.223 0.154 0.000 2.027 214 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 214 L C 2.343 179.384 176.870 0.284 0.000 1.074 214 L CA 1.739 56.717 54.840 0.229 0.000 0.745 214 L CB -0.309 41.858 42.059 0.180 0.000 0.898 214 L HN -0.053 nan 8.230 nan 0.000 0.433 215 V N -0.248 119.769 119.914 0.172 0.000 2.427 215 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 215 V C 2.237 178.388 176.094 0.094 0.000 1.051 215 V CA 1.824 64.188 62.300 0.107 0.000 1.048 215 V CB -0.766 31.084 31.823 0.044 0.000 0.666 215 V HN 0.546 nan 8.190 nan 0.000 0.456 216 D N -1.002 119.469 120.400 0.118 0.000 2.123 216 D HA -0.272 4.367 4.640 -0.001 0.000 0.196 216 D C 1.881 178.278 176.300 0.162 0.000 0.992 216 D CA 1.651 55.717 54.000 0.109 0.000 0.833 216 D CB -0.199 40.673 40.800 0.120 0.000 0.954 216 D HN 0.558 nan 8.370 nan 0.000 0.455 217 W N 0.767 122.093 121.300 0.043 0.000 2.381 217 W HA -0.035 4.625 4.660 -0.000 0.000 0.301 217 W C 1.659 178.219 176.519 0.067 0.000 1.205 217 W CA 1.026 58.403 57.345 0.055 0.000 1.285 217 W CB -0.386 29.111 29.460 0.060 0.000 1.133 217 W HN 0.010 nan 8.180 nan 0.000 0.521 218 L N 0.028 121.218 121.223 -0.054 0.000 2.191 218 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 218 L C 2.253 179.013 176.870 -0.184 0.000 1.103 218 L CA 1.006 55.697 54.840 -0.248 0.000 0.769 218 L CB -1.083 40.953 42.059 -0.038 0.000 0.908 218 L HN -0.119 nan 8.230 nan 0.000 0.438 219 V N -0.061 119.799 119.914 -0.091 0.000 2.295 219 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 219 V C 2.362 178.405 176.094 -0.084 0.000 1.049 219 V CA 1.883 64.147 62.300 -0.060 0.000 1.024 219 V CB -0.466 31.347 31.823 -0.015 0.000 0.648 219 V HN 0.485 nan 8.190 nan 0.000 0.447 220 E N -0.090 120.041 120.200 -0.114 0.000 2.085 220 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 220 E C 2.240 178.725 176.600 -0.192 0.000 0.994 220 E CA 1.561 57.886 56.400 -0.124 0.000 0.801 220 E CB -0.291 29.356 29.700 -0.089 0.000 0.743 220 E HN 0.476 nan 8.360 nan 0.000 0.453 221 V N 0.959 120.672 119.914 -0.334 0.000 2.332 221 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 221 V C 2.363 178.454 176.094 -0.006 0.000 1.055 221 V CA 2.038 64.191 62.300 -0.245 0.000 1.038 221 V CB -0.958 30.588 31.823 -0.460 0.000 0.651 221 V HN 0.424 nan 8.190 nan 0.000 0.450 222 G N -0.841 107.941 108.800 -0.030 0.000 2.422 222 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 222 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.218 222 G C 1.490 176.407 174.900 0.028 0.000 1.140 222 G CA 0.396 45.520 45.100 0.041 0.000 0.775 222 G HN 0.461 nan 8.290 nan 0.000 0.545 223 E N 0.612 120.795 120.200 -0.027 0.000 2.047 223 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 223 E C 2.333 178.874 176.600 -0.098 0.000 0.987 223 E CA 1.045 57.420 56.400 -0.041 0.000 0.799 223 E CB -0.247 29.425 29.700 -0.046 0.000 0.752 223 E HN 0.449 nan 8.360 nan 0.000 0.449 224 E N -0.252 119.829 120.200 -0.199 0.000 2.333 224 E HA -0.151 4.199 4.350 -0.001 0.000 0.198 224 E C 0.707 176.960 176.600 -0.578 0.000 1.007 224 E CA 0.927 57.079 56.400 -0.413 0.000 0.845 224 E CB -0.086 29.274 29.700 -0.567 0.000 0.766 224 E HN 0.290 nan 8.360 nan 0.000 0.507 225 Y N -0.439 119.821 120.300 -0.067 0.000 2.500 225 Y HA 0.372 4.921 4.550 -0.001 0.000 0.246 225 Y C 0.055 175.939 175.900 -0.025 0.000 1.146 225 Y CA -0.227 57.836 58.100 -0.063 0.000 1.230 225 Y CB 0.524 38.927 38.460 -0.096 0.000 1.214 225 Y HN -0.170 nan 8.280 nan 0.000 0.526 226 K N 0.826 121.274 120.400 0.081 0.000 3.125 226 K HA -0.183 4.136 4.320 -0.001 0.000 0.268 226 K C -0.696 175.960 176.600 0.093 0.000 1.078 226 K CA 0.201 56.526 56.287 0.063 0.000 0.775 226 K CB -1.909 30.614 32.500 0.038 0.000 1.253 226 K HN 0.292 nan 8.250 nan 0.000 0.486 227 L N 1.198 122.487 121.223 0.111 0.000 2.436 227 L HA 0.136 4.475 4.340 -0.001 0.000 0.265 227 L C 1.295 178.227 176.870 0.104 0.000 1.168 227 L CA -0.667 54.240 54.840 0.111 0.000 0.815 227 L CB 0.424 42.554 42.059 0.118 0.000 1.109 227 L HN 0.116 nan 8.230 nan 0.000 0.462 228 Q N 1.356 121.218 119.800 0.102 0.000 2.392 228 Q HA 0.014 4.353 4.340 -0.001 0.000 0.262 228 Q C 0.685 176.762 176.000 0.127 0.000 1.003 228 Q CA -0.040 55.829 55.803 0.110 0.000 0.888 228 Q CB 0.395 29.190 28.738 0.095 0.000 1.260 228 Q HN 0.451 nan 8.270 nan 0.000 0.435 229 N N 1.589 120.385 118.700 0.160 0.000 2.272 229 N HA -0.202 4.537 4.740 -0.001 0.000 0.185 229 N C 1.395 177.046 175.510 0.235 0.000 1.014 229 N CA 1.039 54.211 53.050 0.205 0.000 0.870 229 N CB 0.135 38.773 38.487 0.252 0.000 0.975 229 N HN 0.560 nan 8.380 nan 0.000 0.433 230 E N 0.463 120.746 120.200 0.138 0.000 2.072 230 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 230 E C 1.560 178.212 176.600 0.086 0.000 0.985 230 E CA 1.339 57.791 56.400 0.086 0.000 0.801 230 E CB -0.407 29.321 29.700 0.047 0.000 0.750 230 E HN 0.175 nan 8.360 nan 0.000 0.452 231 T N 1.317 115.920 114.554 0.081 0.000 2.788 231 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 231 T C 1.747 176.448 174.700 0.001 0.000 1.044 231 T CA 1.127 63.254 62.100 0.045 0.000 1.139 231 T CB -0.314 68.601 68.868 0.078 0.000 0.867 231 T HN 0.161 nan 8.240 nan 0.000 0.454 232 L N -0.033 121.213 121.223 0.039 0.000 1.970 232 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 232 L C 2.522 179.350 176.870 -0.070 0.000 1.071 232 L CA 1.968 56.798 54.840 -0.016 0.000 0.751 232 L CB -0.399 41.658 42.059 -0.004 0.000 0.889 232 L HN 0.351 nan 8.230 nan 0.000 0.432 233 H N -0.499 118.526 119.070 -0.074 0.000 2.352 233 H HA -0.203 4.353 4.556 -0.001 0.000 0.299 233 H C 2.211 177.428 175.328 -0.185 0.000 1.097 233 H CA 1.947 57.939 56.048 -0.094 0.000 1.311 233 H CB -0.193 29.534 29.762 -0.059 0.000 1.377 233 H HN 0.253 nan 8.280 nan 0.000 0.504 234 L N -0.395 120.743 121.223 -0.141 0.000 2.012 234 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 234 L C 2.762 179.110 176.870 -0.870 0.000 1.073 234 L CA 1.094 55.635 54.840 -0.498 0.000 0.748 234 L CB -0.630 41.133 42.059 -0.495 0.000 0.891 234 L HN 0.364 nan 8.230 nan 0.000 0.431 235 A N -0.417 122.068 122.820 -0.559 0.000 1.908 235 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 235 A C 2.333 179.788 177.584 -0.214 0.000 1.181 235 A CA 1.984 53.786 52.037 -0.392 0.000 0.627 235 A CB -0.907 18.000 19.000 -0.156 0.000 0.818 235 A HN 0.217 nan 8.150 nan 0.000 0.445 236 V N 1.315 121.132 119.914 -0.161 0.000 2.343 236 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 236 V C 2.561 178.637 176.094 -0.030 0.000 1.051 236 V CA 2.126 64.386 62.300 -0.066 0.000 1.036 236 V CB -0.977 30.797 31.823 -0.082 0.000 0.654 236 V HN 0.785 nan 8.190 nan 0.000 0.451 237 N N -0.188 118.461 118.700 -0.084 0.000 2.104 237 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 237 N C 1.935 177.511 175.510 0.109 0.000 1.024 237 N CA 1.936 54.980 53.050 -0.009 0.000 0.853 237 N CB -0.198 38.257 38.487 -0.054 0.000 1.008 237 N HN 0.498 nan 8.380 nan 0.000 0.424 238 Y N 1.212 121.492 120.300 -0.034 0.000 2.200 238 Y HA -0.012 4.537 4.550 -0.001 0.000 0.290 238 Y C 2.512 178.407 175.900 -0.008 0.000 1.137 238 Y CA 0.215 58.288 58.100 -0.046 0.000 1.163 238 Y CB -0.878 37.526 38.460 -0.094 0.000 0.988 238 Y HN 0.026 nan 8.280 nan 0.000 0.518 239 I N 0.083 120.741 120.570 0.145 0.000 2.142 239 I HA -0.298 3.872 4.170 -0.001 0.000 0.240 239 I C 2.106 178.273 176.117 0.083 0.000 1.078 239 I CA 1.684 63.048 61.300 0.107 0.000 1.343 239 I CB -0.379 37.672 38.000 0.084 0.000 1.046 239 I HN 0.103 nan 8.210 nan 0.000 0.405 240 D N 0.539 120.980 120.400 0.069 0.000 2.117 240 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 240 D C 2.381 178.595 176.300 -0.144 0.000 0.987 240 D CA 1.265 55.270 54.000 0.010 0.000 0.829 240 D CB -0.198 40.695 40.800 0.156 0.000 0.961 240 D HN 0.305 nan 8.370 nan 0.000 0.460 241 R N -0.525 119.967 120.500 -0.014 0.000 2.092 241 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 241 R C 2.222 178.478 176.300 -0.074 0.000 1.119 241 R CA 0.498 56.576 56.100 -0.037 0.000 0.970 241 R CB -0.330 29.988 30.300 0.031 0.000 0.864 241 R HN 0.145 nan 8.270 nan 0.000 0.440 242 F N 1.099 120.963 119.950 -0.144 0.000 2.146 242 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 242 F C 1.614 177.291 175.800 -0.205 0.000 1.096 242 F CA 1.358 59.271 58.000 -0.146 0.000 1.275 242 F CB 0.023 38.960 39.000 -0.105 0.000 1.008 242 F HN -0.100 nan 8.300 nan 0.000 0.480 243 L N -0.725 120.368 121.223 -0.216 0.000 2.478 243 L HA -0.096 4.243 4.340 -0.001 0.000 0.223 243 L C 2.132 178.607 176.870 -0.659 0.000 1.140 243 L CA 0.595 55.193 54.840 -0.404 0.000 0.842 243 L CB -0.655 41.186 42.059 -0.364 0.000 0.953 243 L HN 0.051 nan 8.230 nan 0.000 0.452 244 S N -0.623 114.678 115.700 -0.665 0.000 2.461 244 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 244 S C 1.913 176.381 174.600 -0.220 0.000 1.005 244 S CA 1.258 59.217 58.200 -0.402 0.000 0.942 244 S CB 0.099 63.155 63.200 -0.239 0.000 0.776 244 S HN 0.617 nan 8.310 nan 0.000 0.514 245 S N -0.899 114.626 115.700 -0.292 0.000 2.631 245 S HA 0.400 4.869 4.470 -0.001 0.000 0.246 245 S C 0.248 174.662 174.600 -0.311 0.000 1.068 245 S CA -0.383 57.669 58.200 -0.247 0.000 0.995 245 S CB 0.240 63.305 63.200 -0.224 0.000 0.944 245 S HN 0.114 nan 8.310 nan 0.000 0.529 246 M N 2.265 121.574 119.600 -0.484 0.000 2.311 246 M HA 0.527 5.007 4.480 -0.001 0.000 0.325 246 M C -0.447 175.684 176.300 -0.282 0.000 1.061 246 M CA -0.431 54.573 55.300 -0.493 0.000 0.957 246 M CB 1.373 33.352 32.600 -1.034 0.000 1.646 246 M HN 0.136 nan 8.290 nan 0.000 0.434 247 S N 2.212 117.826 115.700 -0.144 0.000 2.513 247 S HA 0.674 5.143 4.470 -0.001 0.000 0.276 247 S C -0.707 173.892 174.600 -0.002 0.000 1.254 247 S CA -0.478 57.692 58.200 -0.049 0.000 1.053 247 S CB 0.403 63.586 63.200 -0.029 0.000 0.958 247 S HN 0.493 nan 8.310 nan 0.000 0.491 248 V N 6.468 126.406 119.914 0.040 0.000 2.577 248 V HA 0.390 4.509 4.120 -0.001 0.000 0.303 248 V C 0.015 176.148 176.094 0.065 0.000 1.042 248 V CA -0.836 61.510 62.300 0.077 0.000 0.872 248 V CB 1.674 33.578 31.823 0.134 0.000 0.998 248 V HN 0.836 nan 8.190 nan 0.000 0.423 249 L N 4.204 125.462 121.223 0.057 0.000 2.479 249 L HA 0.268 4.608 4.340 -0.001 0.000 0.270 249 L C 2.079 178.983 176.870 0.058 0.000 1.236 249 L CA -0.035 54.836 54.840 0.051 0.000 0.823 249 L CB 0.326 42.413 42.059 0.046 0.000 1.098 249 L HN 0.838 nan 8.230 nan 0.000 0.500 250 R N 0.769 121.299 120.500 0.050 0.000 2.090 250 R HA -0.055 4.285 4.340 -0.001 0.000 0.228 250 R C 1.646 177.981 176.300 0.059 0.000 1.110 250 R CA 1.210 57.340 56.100 0.050 0.000 0.973 250 R CB -0.812 29.510 30.300 0.036 0.000 0.869 250 R HN 0.810 nan 8.270 nan 0.000 0.440 251 G N 1.208 110.045 108.800 0.062 0.000 2.535 251 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 251 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 251 G C 1.214 176.218 174.900 0.173 0.000 1.122 251 G CA 0.296 45.449 45.100 0.088 0.000 0.769 251 G HN 0.189 nan 8.290 nan 0.000 0.549 252 K N -0.502 119.969 120.400 0.119 0.000 2.374 252 K HA 0.252 4.571 4.320 -0.001 0.000 0.202 252 K C 1.766 178.365 176.600 -0.002 0.000 1.040 252 K CA -0.419 55.905 56.287 0.061 0.000 1.085 252 K CB 0.421 32.934 32.500 0.021 0.000 0.873 252 K HN 0.276 nan 8.250 nan 0.000 0.539 253 L N 1.971 123.226 121.223 0.054 0.000 2.131 253 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 253 L C 2.328 179.218 176.870 0.033 0.000 1.092 253 L CA 1.887 56.755 54.840 0.047 0.000 0.759 253 L CB -0.251 41.848 42.059 0.067 0.000 0.903 253 L HN 0.198 nan 8.230 nan 0.000 0.435 254 Q N -1.338 118.501 119.800 0.065 0.000 2.172 254 Q HA -0.195 4.144 4.340 -0.001 0.000 0.200 254 Q C 2.152 178.172 176.000 0.033 0.000 0.964 254 Q CA 1.411 57.259 55.803 0.075 0.000 0.855 254 Q CB -0.095 28.695 28.738 0.087 0.000 0.918 254 Q HN 0.519 nan 8.270 nan 0.000 0.444 255 L N -0.276 120.765 121.223 -0.303 0.000 2.027 255 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 255 L C 2.073 178.761 176.870 -0.304 0.000 1.074 255 L CA 1.411 55.874 54.840 -0.629 0.000 0.745 255 L CB -0.530 40.823 42.059 -1.177 0.000 0.898 255 L HN 0.061 nan 8.230 nan 0.000 0.433 256 V N 0.087 119.845 119.914 -0.260 0.000 2.407 256 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 256 V C 2.610 178.614 176.094 -0.150 0.000 1.055 256 V CA 1.706 63.831 62.300 -0.292 0.000 1.049 256 V CB -1.718 29.935 31.823 -0.283 0.000 0.662 256 V HN 0.627 nan 8.190 nan 0.000 0.455 257 G N -0.437 108.355 108.800 -0.013 0.000 2.422 257 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 257 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 257 G C 1.690 176.679 174.900 0.149 0.000 1.146 257 G CA 1.537 46.706 45.100 0.115 0.000 0.769 257 G HN 0.479 nan 8.290 nan 0.000 0.547 258 T N 1.586 116.235 114.554 0.159 0.000 2.732 258 T HA 0.105 4.455 4.350 -0.001 0.000 0.261 258 T C 2.868 177.528 174.700 -0.065 0.000 1.040 258 T CA 1.367 63.575 62.100 0.179 0.000 1.145 258 T CB -0.448 68.582 68.868 0.271 0.000 0.866 258 T HN 0.344 nan 8.240 nan 0.000 0.427 259 A N 1.686 124.424 122.820 -0.136 0.000 1.917 259 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 259 A C 2.622 180.085 177.584 -0.202 0.000 1.182 259 A CA 2.119 54.024 52.037 -0.219 0.000 0.633 259 A CB -1.200 17.649 19.000 -0.251 0.000 0.819 259 A HN 0.519 nan 8.150 nan 0.000 0.448 260 A N -1.247 121.499 122.820 -0.123 0.000 1.865 260 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 260 A C 2.185 179.764 177.584 -0.009 0.000 1.191 260 A CA 2.345 54.382 52.037 0.000 0.000 0.623 260 A CB -0.524 18.492 19.000 0.027 0.000 0.826 260 A HN 0.517 nan 8.150 nan 0.000 0.444 261 M N -0.884 118.680 119.600 -0.059 0.000 2.149 261 M HA -0.097 4.382 4.480 -0.001 0.000 0.261 261 M C 1.873 178.039 176.300 -0.224 0.000 1.064 261 M CA 1.515 56.784 55.300 -0.051 0.000 1.102 261 M CB -0.576 32.079 32.600 0.092 0.000 1.369 261 M HN 0.426 nan 8.290 nan 0.000 0.408 262 L N -0.674 120.201 121.223 -0.580 0.000 2.056 262 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 262 L C 2.014 178.706 176.870 -0.297 0.000 1.078 262 L CA 1.758 56.097 54.840 -0.835 0.000 0.749 262 L CB -0.728 40.752 42.059 -0.965 0.000 0.901 262 L HN 0.358 nan 8.230 nan 0.000 0.433 263 L N -0.490 120.632 121.223 -0.168 0.000 2.046 263 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 263 L C 2.673 179.628 176.870 0.141 0.000 1.077 263 L CA 1.274 56.092 54.840 -0.037 0.000 0.747 263 L CB -0.754 41.251 42.059 -0.089 0.000 0.896 263 L HN 0.402 nan 8.230 nan 0.000 0.432 264 A N -0.937 122.001 122.820 0.197 0.000 1.902 264 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 264 A C 2.472 180.150 177.584 0.156 0.000 1.181 264 A CA 2.126 54.267 52.037 0.174 0.000 0.623 264 A CB -0.634 18.340 19.000 -0.044 0.000 0.818 264 A HN 0.399 nan 8.150 nan 0.000 0.443 265 S N -0.199 115.558 115.700 0.096 0.000 2.356 265 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 265 S C 1.932 176.600 174.600 0.115 0.000 1.032 265 S CA 1.688 59.960 58.200 0.120 0.000 1.005 265 S CB -0.263 63.041 63.200 0.173 0.000 0.867 265 S HN 0.632 nan 8.310 nan 0.000 0.449 266 K N -0.039 120.416 120.400 0.091 0.000 2.147 266 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 266 K C 1.777 178.443 176.600 0.110 0.000 1.049 266 K CA 1.134 57.467 56.287 0.077 0.000 0.936 266 K CB -0.223 32.304 32.500 0.044 0.000 0.722 266 K HN 0.320 nan 8.250 nan 0.000 0.446 267 F N 1.348 121.314 119.950 0.027 0.000 2.128 267 F HA -0.139 4.388 4.527 -0.001 0.000 0.295 267 F C 2.275 178.089 175.800 0.022 0.000 1.100 267 F CA 1.468 59.491 58.000 0.037 0.000 1.260 267 F CB 0.268 39.322 39.000 0.089 0.000 1.009 267 F HN -0.079 nan 8.300 nan 0.000 0.476 268 E N -0.243 120.087 120.200 0.217 0.000 2.330 268 E HA 0.052 4.402 4.350 -0.001 0.000 0.200 268 E C 0.262 176.888 176.600 0.045 0.000 0.922 268 E CA 0.148 56.641 56.400 0.154 0.000 0.935 268 E CB 0.013 29.849 29.700 0.228 0.000 0.917 268 E HN 0.188 nan 8.360 nan 0.000 0.491 269 E N 0.261 120.487 120.200 0.045 0.000 2.318 269 E HA 0.151 4.501 4.350 -0.001 0.000 0.265 269 E C 1.136 177.697 176.600 -0.064 0.000 1.069 269 E CA -0.194 56.218 56.400 0.019 0.000 0.893 269 E CB 1.296 31.035 29.700 0.066 0.000 1.076 269 E HN 0.174 nan 8.360 nan 0.000 0.414 270 I N 0.345 120.840 120.570 -0.124 0.000 2.277 270 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 270 I C 0.295 176.119 176.117 -0.489 0.000 1.094 270 I CA 1.028 62.120 61.300 -0.346 0.000 1.393 270 I CB 0.085 37.823 38.000 -0.436 0.000 1.078 270 I HN 0.344 nan 8.210 nan 0.000 0.417 271 Y N 2.513 122.825 120.300 0.021 0.000 2.712 271 Y HA 0.361 4.911 4.550 -0.001 0.000 0.328 271 Y C -2.186 173.734 175.900 0.033 0.000 0.995 271 Y CA -3.406 54.708 58.100 0.023 0.000 1.283 271 Y CB -0.230 38.241 38.460 0.018 0.000 1.092 271 Y HN -0.008 nan 8.280 nan 0.000 0.519 272 P HA 0.233 nan 4.420 nan 0.000 0.275 272 P C -2.579 174.795 177.300 0.123 0.000 1.228 272 P CA -1.348 61.834 63.100 0.135 0.000 0.786 272 P CB 0.883 32.655 31.700 0.119 0.000 0.927 273 P HA 0.201 nan 4.420 nan 0.000 0.276 273 P C -0.122 177.218 177.300 0.067 0.000 1.252 273 P CA -0.361 62.694 63.100 -0.075 0.000 0.802 273 P CB 0.401 31.774 31.700 -0.545 0.000 1.035 274 E N -0.177 120.036 120.200 0.020 0.000 2.369 274 E HA 0.088 4.438 4.350 -0.001 0.000 0.255 274 E C 0.425 177.139 176.600 0.190 0.000 1.172 274 E CA -0.754 55.706 56.400 0.099 0.000 0.932 274 E CB 0.240 29.975 29.700 0.059 0.000 1.040 274 E HN 0.061 nan 8.360 nan 0.000 0.454 275 V N 1.506 121.548 119.914 0.213 0.000 2.407 275 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 275 V C 2.347 178.584 176.094 0.237 0.000 1.055 275 V CA 2.128 64.594 62.300 0.277 0.000 1.049 275 V CB -1.357 30.558 31.823 0.153 0.000 0.662 275 V HN 0.835 nan 8.190 nan 0.000 0.455 276 A N -0.151 122.757 122.820 0.146 0.000 1.978 276 A HA -0.225 4.094 4.320 -0.001 0.000 0.220 276 A C 2.234 179.902 177.584 0.139 0.000 1.170 276 A CA 1.775 53.890 52.037 0.130 0.000 0.636 276 A CB -0.384 18.668 19.000 0.087 0.000 0.810 276 A HN 0.537 nan 8.150 nan 0.000 0.448 277 E N -0.649 119.575 120.200 0.041 0.000 2.072 277 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 277 E C 1.637 178.208 176.600 -0.049 0.000 0.985 277 E CA 0.992 57.355 56.400 -0.063 0.000 0.801 277 E CB -0.453 29.025 29.700 -0.371 0.000 0.750 277 E HN 0.728 nan 8.360 nan 0.000 0.452 278 F N 0.439 120.433 119.950 0.073 0.000 2.325 278 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 278 F C 2.376 178.292 175.800 0.194 0.000 1.090 278 F CA 0.421 58.491 58.000 0.116 0.000 1.392 278 F CB -0.490 38.541 39.000 0.051 0.000 1.053 278 F HN -0.148 nan 8.300 nan 0.000 0.521 279 V N -0.778 119.335 119.914 0.331 0.000 2.323 279 V HA -0.314 3.805 4.120 -0.001 0.000 0.244 279 V C 2.105 178.346 176.094 0.245 0.000 1.041 279 V CA 1.857 64.316 62.300 0.265 0.000 1.025 279 V CB -0.990 30.957 31.823 0.206 0.000 0.656 279 V HN 0.375 nan 8.190 nan 0.000 0.451 280 Y N 2.245 122.629 120.300 0.141 0.000 2.053 280 Y HA -0.308 4.242 4.550 -0.001 0.000 0.277 280 Y C 2.250 178.250 175.900 0.166 0.000 1.159 280 Y CA 2.482 60.656 58.100 0.124 0.000 1.125 280 Y CB -0.450 38.070 38.460 0.100 0.000 0.969 280 Y HN 0.370 nan 8.280 nan 0.000 0.492 281 I N -0.495 120.257 120.570 0.303 0.000 2.800 281 I HA -0.123 4.046 4.170 -0.001 0.000 0.266 281 I C 1.749 178.077 176.117 0.352 0.000 1.249 281 I CA 1.815 63.300 61.300 0.310 0.000 1.458 281 I CB -1.444 36.825 38.000 0.448 0.000 1.093 281 I HN 0.381 nan 8.210 nan 0.000 0.466 282 T N -3.035 111.656 114.554 0.229 0.000 3.223 282 T HA 0.193 4.543 4.350 -0.001 0.000 0.259 282 T C 0.711 175.360 174.700 -0.085 0.000 1.015 282 T CA 0.120 62.277 62.100 0.095 0.000 0.908 282 T CB -0.721 68.249 68.868 0.171 0.000 1.054 282 T HN 0.381 nan 8.240 nan 0.000 0.567 283 D N 2.153 122.462 120.400 -0.151 0.000 2.751 283 D HA -0.185 4.455 4.640 -0.001 0.000 0.233 283 D C -0.190 176.023 176.300 -0.144 0.000 1.149 283 D CA 1.254 55.139 54.000 -0.192 0.000 0.682 283 D CB -1.806 38.895 40.800 -0.165 0.000 1.068 283 D HN 0.622 nan 8.370 nan 0.000 0.429 284 D N -2.135 118.207 120.400 -0.097 0.000 2.811 284 D HA -0.213 4.427 4.640 -0.001 0.000 0.231 284 D C 1.091 177.311 176.300 -0.134 0.000 1.157 284 D CA 1.299 55.265 54.000 -0.057 0.000 0.716 284 D CB -1.406 39.375 40.800 -0.031 0.000 1.077 284 D HN 0.485 nan 8.370 nan 0.000 0.428 285 T N -1.282 113.114 114.554 -0.264 0.000 2.746 285 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 285 T C 0.771 175.086 174.700 -0.642 0.000 1.039 285 T CA 1.292 63.063 62.100 -0.549 0.000 1.142 285 T CB 0.012 68.368 68.868 -0.853 0.000 0.866 285 T HN 0.316 nan 8.240 nan 0.000 0.444 286 Y N 0.755 121.060 120.300 0.008 0.000 2.524 286 Y HA 0.496 5.046 4.550 -0.001 0.000 0.344 286 Y C 0.836 176.756 175.900 0.034 0.000 1.012 286 Y CA -1.798 56.313 58.100 0.018 0.000 1.068 286 Y CB 0.645 39.117 38.460 0.020 0.000 1.249 286 Y HN -0.080 nan 8.280 nan 0.000 0.468 287 T N -2.357 112.308 114.554 0.186 0.000 2.732 287 T HA 0.154 4.504 4.350 -0.001 0.000 0.287 287 T C 1.126 175.904 174.700 0.130 0.000 0.993 287 T CA -0.609 61.566 62.100 0.124 0.000 0.966 287 T CB 0.912 69.832 68.868 0.087 0.000 1.047 287 T HN 0.817 nan 8.240 nan 0.000 0.527 288 K N 0.206 120.667 120.400 0.103 0.000 2.148 288 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 288 K C 2.153 178.797 176.600 0.072 0.000 1.050 288 K CA 0.950 57.294 56.287 0.096 0.000 0.942 288 K CB -0.119 32.432 32.500 0.086 0.000 0.724 288 K HN 0.550 nan 8.250 nan 0.000 0.446 289 K N 0.463 120.899 120.400 0.061 0.000 2.025 289 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 289 K C 2.306 178.927 176.600 0.034 0.000 1.049 289 K CA 1.518 57.831 56.287 0.043 0.000 0.933 289 K CB -0.106 32.415 32.500 0.035 0.000 0.714 289 K HN 0.249 nan 8.250 nan 0.000 0.438 290 Q N 0.574 120.402 119.800 0.047 0.000 2.096 290 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 290 Q C 2.204 178.189 176.000 -0.025 0.000 0.982 290 Q CA 1.482 57.298 55.803 0.023 0.000 0.850 290 Q CB -0.120 28.665 28.738 0.077 0.000 0.901 290 Q HN 0.106 nan 8.270 nan 0.000 0.422 291 V N 0.501 120.420 119.914 0.008 0.000 2.358 291 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 291 V C 2.055 178.129 176.094 -0.034 0.000 1.047 291 V CA 1.169 63.456 62.300 -0.021 0.000 1.035 291 V CB -0.339 31.514 31.823 0.051 0.000 0.658 291 V HN 0.295 nan 8.190 nan 0.000 0.452 292 L N -0.385 120.842 121.223 0.007 0.000 2.044 292 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 292 L C 2.535 179.441 176.870 0.059 0.000 1.075 292 L CA 1.742 56.601 54.840 0.032 0.000 0.747 292 L CB -1.221 40.870 42.059 0.053 0.000 0.903 292 L HN 0.228 nan 8.230 nan 0.000 0.435 293 R N -1.376 119.140 120.500 0.027 0.000 2.096 293 R HA -0.203 4.136 4.340 -0.001 0.000 0.235 293 R C 2.108 178.412 176.300 0.006 0.000 1.127 293 R CA 1.493 57.602 56.100 0.015 0.000 0.968 293 R CB -0.372 29.921 30.300 -0.012 0.000 0.861 293 R HN 0.239 nan 8.270 nan 0.000 0.440 294 M N 1.196 120.765 119.600 -0.052 0.000 2.175 294 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 294 M C 1.905 178.113 176.300 -0.155 0.000 1.063 294 M CA 1.658 56.881 55.300 -0.127 0.000 1.119 294 M CB -0.283 32.195 32.600 -0.202 0.000 1.377 294 M HN 0.046 nan 8.290 nan 0.000 0.415 295 E N -1.171 118.953 120.200 -0.127 0.000 2.070 295 E HA -0.295 4.055 4.350 -0.001 0.000 0.197 295 E C 1.884 178.371 176.600 -0.188 0.000 1.004 295 E CA 1.930 58.224 56.400 -0.177 0.000 0.805 295 E CB -0.245 29.362 29.700 -0.156 0.000 0.744 295 E HN 0.700 nan 8.360 nan 0.000 0.451 296 H N -0.427 118.564 119.070 -0.131 0.000 2.387 296 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 296 H C 1.868 177.139 175.328 -0.095 0.000 1.090 296 H CA 1.481 57.468 56.048 -0.102 0.000 1.332 296 H CB 0.009 29.746 29.762 -0.041 0.000 1.386 296 H HN 0.146 nan 8.280 nan 0.000 0.516 297 L N -0.187 121.062 121.223 0.044 0.000 1.976 297 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 297 L C 2.198 179.099 176.870 0.051 0.000 1.071 297 L CA 1.218 56.095 54.840 0.063 0.000 0.746 297 L CB -0.695 41.411 42.059 0.078 0.000 0.890 297 L HN 0.101 nan 8.230 nan 0.000 0.432 298 V N -0.210 119.628 119.914 -0.126 0.000 2.278 298 V HA -0.366 3.754 4.120 -0.001 0.000 0.251 298 V C 2.609 178.579 176.094 -0.206 0.000 1.062 298 V CA 2.263 64.446 62.300 -0.196 0.000 1.038 298 V CB -0.686 30.904 31.823 -0.388 0.000 0.646 298 V HN 0.447 nan 8.190 nan 0.000 0.447 299 L N -0.341 120.674 121.223 -0.345 0.000 2.046 299 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 299 L C 2.607 179.211 176.870 -0.443 0.000 1.077 299 L CA 2.249 56.723 54.840 -0.610 0.000 0.747 299 L CB -0.514 41.010 42.059 -0.891 0.000 0.896 299 L HN 0.349 nan 8.230 nan 0.000 0.432 300 K N -0.284 120.015 120.400 -0.170 0.000 2.057 300 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 300 K C 1.866 178.473 176.600 0.012 0.000 1.049 300 K CA 1.377 57.667 56.287 0.006 0.000 0.931 300 K CB -0.110 32.432 32.500 0.071 0.000 0.714 300 K HN 0.032 nan 8.250 nan 0.000 0.440 301 V N 1.213 121.140 119.914 0.022 0.000 2.453 301 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 301 V C 1.878 177.964 176.094 -0.014 0.000 1.048 301 V CA 1.379 63.690 62.300 0.018 0.000 1.049 301 V CB -0.271 31.586 31.823 0.057 0.000 0.672 301 V HN 0.327 nan 8.190 nan 0.000 0.457 302 L N 0.938 122.132 121.223 -0.049 0.000 2.627 302 L HA 0.046 4.385 4.340 -0.001 0.000 0.233 302 L C 1.588 178.423 176.870 -0.057 0.000 1.144 302 L CA 0.839 55.626 54.840 -0.089 0.000 0.892 302 L CB -1.115 40.821 42.059 -0.204 0.000 1.039 302 L HN 0.673 nan 8.230 nan 0.000 0.442 303 T N -4.558 109.998 114.554 0.003 0.000 4.700 303 T HA -0.375 3.974 4.350 -0.001 0.000 0.326 303 T C 0.522 175.390 174.700 0.281 0.000 0.923 303 T CA 1.180 63.357 62.100 0.128 0.000 2.025 303 T CB -2.420 66.499 68.868 0.085 0.000 2.058 303 T HN 0.385 nan 8.240 nan 0.000 0.896 304 F N -0.855 119.045 119.950 -0.083 0.000 2.628 304 F HA -0.107 4.419 4.527 -0.001 0.000 0.319 304 F C 0.309 176.059 175.800 -0.084 0.000 0.645 304 F CA 0.755 58.701 58.000 -0.091 0.000 1.499 304 F CB -1.770 37.199 39.000 -0.052 0.000 1.900 304 F HN 0.450 nan 8.300 nan 0.000 0.308 305 D N 2.189 122.603 120.400 0.024 0.000 2.453 305 D HA 0.397 5.037 4.640 -0.001 0.000 0.223 305 D C 1.124 177.357 176.300 -0.111 0.000 1.183 305 D CA 0.004 54.002 54.000 -0.002 0.000 0.933 305 D CB 0.436 41.243 40.800 0.010 0.000 1.038 305 D HN 0.337 nan 8.370 nan 0.000 0.513 306 L N 0.483 121.616 121.223 -0.149 0.000 2.731 306 L HA 0.221 4.561 4.340 -0.001 0.000 0.240 306 L C 1.329 177.943 176.870 -0.426 0.000 1.120 306 L CA -0.010 54.621 54.840 -0.348 0.000 0.913 306 L CB 0.478 42.243 42.059 -0.491 0.000 1.213 306 L HN 0.174 nan 8.230 nan 0.000 0.515 307 A N 1.327 124.024 122.820 -0.204 0.000 3.135 307 A HA 0.592 4.912 4.320 -0.001 0.000 0.253 307 A C 0.747 178.313 177.584 -0.030 0.000 1.638 307 A CA -0.194 51.789 52.037 -0.089 0.000 1.295 307 A CB -0.664 18.479 19.000 0.238 0.000 1.106 307 A HN 0.200 nan 8.150 nan 0.000 0.648 308 A N 1.781 124.562 122.820 -0.064 0.000 2.362 308 A HA 0.608 4.927 4.320 -0.001 0.000 0.276 308 A C -2.450 175.116 177.584 -0.030 0.000 1.153 308 A CA -1.421 50.606 52.037 -0.016 0.000 0.813 308 A CB -0.109 18.909 19.000 0.030 0.000 1.081 308 A HN 0.417 nan 8.150 nan 0.000 0.507 309 P HA 0.176 nan 4.420 nan 0.000 0.266 309 P C 0.103 177.416 177.300 0.022 0.000 1.193 309 P CA 0.537 63.610 63.100 -0.045 0.000 0.770 309 P CB 0.669 32.378 31.700 0.016 0.000 0.836 310 T N -2.242 112.305 114.554 -0.011 0.000 2.883 310 T HA 0.272 4.622 4.350 -0.001 0.000 0.296 310 T C 0.949 175.690 174.700 0.068 0.000 1.117 310 T CA -0.786 61.333 62.100 0.032 0.000 1.006 310 T CB 0.611 69.447 68.868 -0.053 0.000 1.191 310 T HN -0.042 nan 8.240 nan 0.000 0.508 311 V N 1.416 121.361 119.914 0.052 0.000 2.317 311 V HA -0.219 3.901 4.120 -0.001 0.000 0.251 311 V C 2.729 178.720 176.094 -0.171 0.000 1.065 311 V CA 2.662 64.966 62.300 0.008 0.000 1.049 311 V CB -1.214 30.647 31.823 0.062 0.000 0.651 311 V HN 0.991 nan 8.190 nan 0.000 0.450 312 N N -0.113 118.318 118.700 -0.449 0.000 2.080 312 N HA -0.198 4.542 4.740 -0.001 0.000 0.189 312 N C 1.917 177.268 175.510 -0.264 0.000 1.036 312 N CA 1.655 54.481 53.050 -0.374 0.000 0.846 312 N CB -0.216 38.003 38.487 -0.447 0.000 1.015 312 N HN 0.558 nan 8.380 nan 0.000 0.423 313 Q N -1.261 118.380 119.800 -0.265 0.000 2.197 313 Q HA -0.182 4.158 4.340 -0.001 0.000 0.207 313 Q C 1.501 177.227 176.000 -0.456 0.000 0.984 313 Q CA 1.433 57.037 55.803 -0.332 0.000 0.869 313 Q CB -0.215 28.291 28.738 -0.387 0.000 0.906 313 Q HN 0.445 nan 8.270 nan 0.000 0.426 314 F N 0.017 119.753 119.950 -0.357 0.000 2.187 314 F HA -0.068 4.459 4.527 -0.001 0.000 0.295 314 F C 2.007 177.226 175.800 -0.968 0.000 1.091 314 F CA 0.666 58.299 58.000 -0.611 0.000 1.308 314 F CB -0.306 38.357 39.000 -0.562 0.000 1.030 314 F HN -0.022 nan 8.300 nan 0.000 0.487 315 L N -0.677 120.201 121.223 -0.574 0.000 1.971 315 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 315 L C 2.447 178.620 176.870 -1.161 0.000 1.072 315 L CA 1.894 56.227 54.840 -0.846 0.000 0.758 315 L CB -1.329 40.352 42.059 -0.630 0.000 0.889 315 L HN 0.117 nan 8.230 nan 0.000 0.433 316 T N -0.862 113.305 114.554 -0.645 0.000 2.653 316 T HA -0.360 3.989 4.350 -0.001 0.000 0.267 316 T C 1.890 176.489 174.700 -0.168 0.000 1.037 316 T CA 1.965 63.930 62.100 -0.225 0.000 1.159 316 T CB -0.226 68.584 68.868 -0.096 0.000 0.859 316 T HN 0.387 nan 8.240 nan 0.000 0.449 317 Q N -0.993 118.663 119.800 -0.239 0.000 2.049 317 Q HA -0.083 4.256 4.340 -0.001 0.000 0.198 317 Q C 2.313 178.358 176.000 0.074 0.000 0.971 317 Q CA 1.299 57.056 55.803 -0.077 0.000 0.833 317 Q CB -0.197 28.508 28.738 -0.054 0.000 0.896 317 Q HN 0.584 nan 8.270 nan 0.000 0.434 318 Y N -0.266 119.905 120.300 -0.215 0.000 2.151 318 Y HA -0.239 4.310 4.550 -0.001 0.000 0.284 318 Y C 2.067 177.697 175.900 -0.450 0.000 1.166 318 Y CA 0.606 58.438 58.100 -0.447 0.000 1.163 318 Y CB -0.967 37.086 38.460 -0.679 0.000 0.974 318 Y HN 0.130 nan 8.280 nan 0.000 0.511 319 F N -0.385 119.501 119.950 -0.106 0.000 2.236 319 F HA -0.208 4.319 4.527 -0.001 0.000 0.302 319 F C 2.172 178.003 175.800 0.052 0.000 1.073 319 F CA 0.566 58.572 58.000 0.010 0.000 1.336 319 F CB -1.488 37.575 39.000 0.106 0.000 1.040 319 F HN 0.050 nan 8.300 nan 0.000 0.507 320 L N -0.942 120.404 121.223 0.206 0.000 2.549 320 L HA -0.172 4.168 4.340 -0.001 0.000 0.229 320 L C 1.661 178.479 176.870 -0.086 0.000 1.158 320 L CA 0.830 55.707 54.840 0.061 0.000 0.842 320 L CB -0.616 41.448 42.059 0.008 0.000 0.952 320 L HN 0.284 nan 8.230 nan 0.000 0.452 321 H N -0.931 118.159 119.070 0.033 0.000 2.549 321 H HA 0.191 4.747 4.556 -0.000 0.000 0.279 321 H C 0.383 175.780 175.328 0.114 0.000 1.018 321 H CA -0.204 55.851 56.048 0.012 0.000 1.175 321 H CB 0.428 30.122 29.762 -0.113 0.000 1.485 321 H HN 0.441 nan 8.280 nan 0.000 0.543 322 Q N 1.195 121.160 119.800 0.275 0.000 2.392 322 Q HA 0.069 4.408 4.340 -0.001 0.000 0.262 322 Q C -0.024 176.072 176.000 0.159 0.000 1.003 322 Q CA 0.473 56.452 55.803 0.294 0.000 0.888 322 Q CB 0.821 29.729 28.738 0.283 0.000 1.260 322 Q HN 0.324 nan 8.270 nan 0.000 0.435 323 Q N 2.723 122.603 119.800 0.134 0.000 2.965 323 Q HA 0.272 4.612 4.340 -0.001 0.000 0.288 323 Q C -2.136 173.896 176.000 0.053 0.000 0.974 323 Q CA -1.286 54.564 55.803 0.079 0.000 0.849 323 Q CB 1.007 29.788 28.738 0.072 0.000 1.280 323 Q HN 0.477 nan 8.270 nan 0.000 0.441 324 P HA 0.456 nan 4.420 nan 0.000 0.325 324 P C -0.866 176.469 177.300 0.057 0.000 1.298 324 P CA -0.706 62.422 63.100 0.046 0.000 0.771 324 P CB 0.477 32.191 31.700 0.025 0.000 1.389 325 A N 0.964 123.812 122.820 0.048 0.000 2.546 325 A HA 0.216 4.536 4.320 -0.001 0.000 0.243 325 A C 0.371 177.960 177.584 0.009 0.000 1.063 325 A CA 0.292 52.354 52.037 0.041 0.000 0.757 325 A CB -1.109 17.908 19.000 0.028 0.000 0.991 325 A HN 0.586 nan 8.150 nan 0.000 0.503 326 N N 1.772 120.470 118.700 -0.003 0.000 2.533 326 N HA 0.125 4.864 4.740 -0.001 0.000 0.289 326 N C 0.474 175.937 175.510 -0.079 0.000 1.103 326 N CA -0.046 52.980 53.050 -0.040 0.000 0.877 326 N CB 1.439 39.913 38.487 -0.021 0.000 1.419 326 N HN 0.689 nan 8.380 nan 0.000 0.517 327 C N 2.773 121.995 119.300 -0.129 0.000 2.448 327 C HA 0.177 4.636 4.460 -0.001 0.000 0.280 327 C C 2.080 177.009 174.990 -0.102 0.000 1.398 327 C CA 0.103 59.033 59.018 -0.146 0.000 1.774 327 C CB -0.660 26.960 27.740 -0.199 0.000 1.888 327 C HN 0.663 nan 8.230 nan 0.000 0.519 328 K N 1.365 121.689 120.400 -0.127 0.000 2.097 328 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 328 K C 2.073 178.693 176.600 0.035 0.000 1.050 328 K CA 1.432 57.711 56.287 -0.013 0.000 0.938 328 K CB -0.133 32.346 32.500 -0.035 0.000 0.718 328 K HN 0.475 nan 8.250 nan 0.000 0.442 329 V N 1.783 121.693 119.914 -0.006 0.000 2.358 329 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 329 V C 1.947 178.057 176.094 0.026 0.000 1.047 329 V CA 1.707 64.017 62.300 0.016 0.000 1.035 329 V CB -0.390 31.438 31.823 0.009 0.000 0.658 329 V HN 0.335 nan 8.190 nan 0.000 0.452 330 E N 0.345 120.448 120.200 -0.162 0.000 2.017 330 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 330 E C 2.429 179.026 176.600 -0.005 0.000 0.997 330 E CA 1.654 57.723 56.400 -0.551 0.000 0.804 330 E CB -0.366 28.847 29.700 -0.811 0.000 0.757 330 E HN 0.471 nan 8.360 nan 0.000 0.448 331 S N 1.255 117.052 115.700 0.162 0.000 2.374 331 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 331 S C 1.970 176.741 174.600 0.285 0.000 1.037 331 S CA 0.955 59.379 58.200 0.374 0.000 1.024 331 S CB -0.293 63.210 63.200 0.505 0.000 0.861 331 S HN 0.128 nan 8.310 nan 0.000 0.456 332 L N 1.746 123.081 121.223 0.186 0.000 2.017 332 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 332 L C 2.370 179.314 176.870 0.124 0.000 1.073 332 L CA 1.944 56.856 54.840 0.119 0.000 0.745 332 L CB -1.094 41.014 42.059 0.082 0.000 0.894 332 L HN 0.247 nan 8.230 nan 0.000 0.432 333 A N -0.727 122.226 122.820 0.222 0.000 1.902 333 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 333 A C 2.279 180.002 177.584 0.232 0.000 1.181 333 A CA 2.160 54.377 52.037 0.300 0.000 0.623 333 A CB -0.570 18.817 19.000 0.645 0.000 0.818 333 A HN 0.531 nan 8.150 nan 0.000 0.443 334 M N -1.929 117.860 119.600 0.316 0.000 2.082 334 M HA -0.150 4.330 4.480 -0.001 0.000 0.258 334 M C 2.195 178.434 176.300 -0.102 0.000 1.069 334 M CA 2.125 57.560 55.300 0.224 0.000 1.102 334 M CB -0.597 32.243 32.600 0.401 0.000 1.336 334 M HN 0.565 nan 8.290 nan 0.000 0.404 335 F N 1.574 121.170 119.950 -0.591 0.000 2.069 335 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 335 F C 1.912 177.390 175.800 -0.537 0.000 1.113 335 F CA 1.678 59.027 58.000 -1.086 0.000 1.214 335 F CB -0.463 37.891 39.000 -1.077 0.000 0.978 335 F HN -0.036 nan 8.300 nan 0.000 0.474 336 L N 0.188 121.117 121.223 -0.491 0.000 2.012 336 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 336 L C 2.866 179.490 176.870 -0.409 0.000 1.073 336 L CA 1.498 56.028 54.840 -0.516 0.000 0.748 336 L CB -1.766 40.123 42.059 -0.283 0.000 0.891 336 L HN 0.371 nan 8.230 nan 0.000 0.431 337 G N -0.786 107.888 108.800 -0.209 0.000 2.442 337 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.219 337 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 337 G C 1.503 176.340 174.900 -0.104 0.000 1.141 337 G CA 0.728 45.774 45.100 -0.090 0.000 0.763 337 G HN 0.404 nan 8.290 nan 0.000 0.554 338 E N -0.289 119.794 120.200 -0.195 0.000 2.107 338 E HA 0.046 4.396 4.350 -0.001 0.000 0.191 338 E C 2.577 178.955 176.600 -0.371 0.000 0.982 338 E CA 0.123 56.376 56.400 -0.246 0.000 0.809 338 E CB -0.134 29.469 29.700 -0.162 0.000 0.756 338 E HN 0.402 nan 8.360 nan 0.000 0.459 339 L N 0.917 121.817 121.223 -0.538 0.000 2.129 339 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 339 L C 2.579 179.183 176.870 -0.442 0.000 1.087 339 L CA 1.397 55.922 54.840 -0.524 0.000 0.757 339 L CB -0.614 41.062 42.059 -0.639 0.000 0.896 339 L HN 0.229 nan 8.230 nan 0.000 0.434 340 S N -0.282 115.103 115.700 -0.525 0.000 2.453 340 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 340 S C 1.856 176.279 174.600 -0.295 0.000 1.005 340 S CA 0.563 58.343 58.200 -0.698 0.000 0.949 340 S CB -0.480 62.243 63.200 -0.795 0.000 0.774 340 S HN 0.411 nan 8.310 nan 0.000 0.510 341 L N 0.731 121.813 121.223 -0.234 0.000 2.141 341 L HA -0.021 4.319 4.340 -0.001 0.000 0.209 341 L C 2.449 179.279 176.870 -0.066 0.000 1.094 341 L CA 0.676 55.429 54.840 -0.144 0.000 0.763 341 L CB -0.655 41.266 42.059 -0.231 0.000 0.908 341 L HN 0.292 nan 8.230 nan 0.000 0.437 342 I N -0.252 120.260 120.570 -0.096 0.000 2.179 342 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 342 I C 0.414 176.569 176.117 0.065 0.000 1.088 342 I CA 1.336 62.612 61.300 -0.039 0.000 1.357 342 I CB -0.778 37.131 38.000 -0.152 0.000 1.051 342 I HN 0.217 nan 8.210 nan 0.000 0.409 343 D N 1.579 122.057 120.400 0.129 0.000 2.479 343 D HA 0.364 5.004 4.640 -0.001 0.000 0.218 343 D C 1.250 177.684 176.300 0.224 0.000 1.131 343 D CA 0.048 54.181 54.000 0.221 0.000 0.916 343 D CB 1.512 42.506 40.800 0.324 0.000 1.022 343 D HN 0.056 nan 8.370 nan 0.000 0.515 344 A N 2.594 125.486 122.820 0.119 0.000 1.869 344 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 344 A C 1.100 178.695 177.584 0.018 0.000 1.203 344 A CA 1.262 53.336 52.037 0.062 0.000 0.638 344 A CB -0.284 18.706 19.000 -0.017 0.000 0.831 344 A HN 0.439 nan 8.150 nan 0.000 0.450 345 D N -0.772 119.617 120.400 -0.019 0.000 2.316 345 D HA 0.356 4.995 4.640 -0.001 0.000 0.245 345 D C -1.757 174.506 176.300 -0.061 0.000 1.171 345 D CA -1.903 52.057 54.000 -0.067 0.000 0.856 345 D CB 1.204 41.960 40.800 -0.072 0.000 1.090 345 D HN 0.120 nan 8.370 nan 0.000 0.476 346 P HA 0.031 nan 4.420 nan 0.000 0.264 346 P C 0.567 177.707 177.300 -0.267 0.000 1.259 346 P CA 0.168 63.092 63.100 -0.293 0.000 0.841 346 P CB 0.134 31.620 31.700 -0.357 0.000 1.232 347 Y N -0.313 120.041 120.300 0.090 0.000 2.509 347 Y HA -0.045 4.505 4.550 -0.001 0.000 0.293 347 Y C 2.062 178.016 175.900 0.090 0.000 1.133 347 Y CA 0.381 58.593 58.100 0.186 0.000 1.283 347 Y CB -1.037 37.510 38.460 0.146 0.000 1.001 347 Y HN -0.167 nan 8.280 nan 0.000 0.555 348 L N 0.495 121.778 121.223 0.099 0.000 2.261 348 L HA -0.218 4.122 4.340 -0.001 0.000 0.216 348 L C 1.870 178.702 176.870 -0.062 0.000 1.114 348 L CA 1.494 56.355 54.840 0.036 0.000 0.777 348 L CB -0.784 41.276 42.059 0.000 0.000 0.910 348 L HN 0.190 nan 8.230 nan 0.000 0.440 349 K N -1.786 118.470 120.400 -0.240 0.000 2.288 349 K HA -0.075 4.244 4.320 -0.001 0.000 0.201 349 K C -0.217 176.131 176.600 -0.420 0.000 1.048 349 K CA 0.543 56.578 56.287 -0.420 0.000 0.956 349 K CB -0.049 32.036 32.500 -0.691 0.000 0.746 349 K HN 0.144 nan 8.250 nan 0.000 0.461 350 Y N 0.697 120.995 120.300 -0.003 0.000 2.387 350 Y HA 0.286 4.836 4.550 -0.001 0.000 0.330 350 Y C 0.432 176.330 175.900 -0.004 0.000 1.133 350 Y CA -1.212 56.879 58.100 -0.015 0.000 1.152 350 Y CB 0.703 39.168 38.460 0.009 0.000 1.215 350 Y HN -0.198 nan 8.280 nan 0.000 0.466 351 L N 4.654 125.951 121.223 0.124 0.000 2.439 351 L HA 0.130 4.469 4.340 -0.001 0.000 0.269 351 L C -1.404 175.489 176.870 0.039 0.000 1.179 351 L CA -1.410 53.466 54.840 0.059 0.000 0.828 351 L CB 0.561 42.630 42.059 0.017 0.000 1.106 351 L HN 0.477 nan 8.230 nan 0.000 0.467 352 P HA -0.252 nan 4.420 nan 0.000 0.217 352 P C 1.647 178.874 177.300 -0.122 0.000 1.162 352 P CA 1.837 64.971 63.100 0.055 0.000 0.901 352 P CB 0.074 31.887 31.700 0.189 0.000 0.793 353 S N -1.502 113.884 115.700 -0.524 0.000 2.400 353 S HA -0.139 4.330 4.470 -0.001 0.000 0.232 353 S C 1.945 176.471 174.600 -0.123 0.000 1.025 353 S CA 1.609 59.283 58.200 -0.877 0.000 0.993 353 S CB -1.653 60.825 63.200 -1.203 0.000 0.808 353 S HN -0.037 nan 8.310 nan 0.000 0.478 354 V N 2.075 121.896 119.914 -0.155 0.000 2.283 354 V HA -0.038 4.082 4.120 -0.001 0.000 0.243 354 V C 2.476 178.465 176.094 -0.175 0.000 1.039 354 V CA 1.712 63.847 62.300 -0.276 0.000 1.016 354 V CB -0.714 30.930 31.823 -0.299 0.000 0.650 354 V HN 0.482 nan 8.190 nan 0.000 0.449 355 I N 0.782 121.300 120.570 -0.087 0.000 2.248 355 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 355 I C 2.584 178.702 176.117 0.002 0.000 1.107 355 I CA 1.637 62.901 61.300 -0.061 0.000 1.373 355 I CB -0.542 37.458 38.000 -0.000 0.000 1.055 355 I HN 0.313 nan 8.210 nan 0.000 0.418 356 A N 0.765 123.631 122.820 0.076 0.000 1.929 356 A HA -0.039 4.281 4.320 -0.001 0.000 0.216 356 A C 2.440 180.319 177.584 0.491 0.000 1.176 356 A CA 1.566 53.737 52.037 0.224 0.000 0.628 356 A CB -1.255 17.809 19.000 0.107 0.000 0.816 356 A HN 0.445 nan 8.150 nan 0.000 0.444 357 G N -0.153 108.866 108.800 0.365 0.000 2.480 357 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.216 357 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.216 357 G C 1.802 176.660 174.900 -0.070 0.000 1.200 357 G CA 1.640 46.717 45.100 -0.040 0.000 0.782 357 G HN 0.787 nan 8.290 nan 0.000 0.554 358 A N 1.133 123.883 122.820 -0.118 0.000 1.883 358 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 358 A C 2.842 180.486 177.584 0.101 0.000 1.186 358 A CA 2.511 54.518 52.037 -0.050 0.000 0.624 358 A CB -0.898 18.026 19.000 -0.127 0.000 0.822 358 A HN 0.892 nan 8.150 nan 0.000 0.444 359 A N -1.247 121.646 122.820 0.121 0.000 1.902 359 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 359 A C 2.075 179.828 177.584 0.281 0.000 1.181 359 A CA 1.716 53.839 52.037 0.142 0.000 0.623 359 A CB -0.709 18.357 19.000 0.111 0.000 0.818 359 A HN 0.766 nan 8.150 nan 0.000 0.443 360 F N 0.040 120.173 119.950 0.305 0.000 2.206 360 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 360 F C 2.151 178.192 175.800 0.402 0.000 1.090 360 F CA 2.034 60.289 58.000 0.424 0.000 1.323 360 F CB -0.479 38.858 39.000 0.562 0.000 1.028 360 F HN 0.498 nan 8.300 nan 0.000 0.492 361 H N -0.148 119.064 119.070 0.236 0.000 2.363 361 H HA -0.110 4.445 4.556 -0.001 0.000 0.301 361 H C 2.026 177.391 175.328 0.061 0.000 1.074 361 H CA 2.124 58.243 56.048 0.118 0.000 1.354 361 H CB -0.594 29.291 29.762 0.204 0.000 1.397 361 H HN 0.306 nan 8.280 nan 0.000 0.516 362 L N 0.425 121.580 121.223 -0.114 0.000 2.083 362 L HA 0.017 4.357 4.340 -0.001 0.000 0.209 362 L C 2.337 179.201 176.870 -0.010 0.000 1.083 362 L CA 1.923 56.707 54.840 -0.094 0.000 0.752 362 L CB -1.203 40.894 42.059 0.064 0.000 0.899 362 L HN 0.418 nan 8.230 nan 0.000 0.433 363 A N -0.885 121.927 122.820 -0.012 0.000 1.872 363 A HA -0.122 4.198 4.320 -0.001 0.000 0.214 363 A C 2.175 179.726 177.584 -0.055 0.000 1.187 363 A CA 1.492 53.535 52.037 0.010 0.000 0.614 363 A CB -0.934 18.110 19.000 0.073 0.000 0.826 363 A HN 0.408 nan 8.150 nan 0.000 0.442 364 L N -1.468 119.637 121.223 -0.196 0.000 2.013 364 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 364 L C 2.306 179.114 176.870 -0.103 0.000 1.073 364 L CA 2.314 57.023 54.840 -0.219 0.000 0.753 364 L CB -1.074 40.757 42.059 -0.379 0.000 0.890 364 L HN 0.556 nan 8.230 nan 0.000 0.432 365 Y N -0.274 119.870 120.300 -0.260 0.000 2.200 365 Y HA -0.230 4.320 4.550 -0.001 0.000 0.290 365 Y C 2.464 178.316 175.900 -0.080 0.000 1.137 365 Y CA 2.195 60.179 58.100 -0.194 0.000 1.163 365 Y CB -0.431 37.829 38.460 -0.334 0.000 0.988 365 Y HN 0.236 nan 8.280 nan 0.000 0.518 366 T N -0.969 113.614 114.554 0.049 0.000 2.821 366 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 366 T C 1.952 176.637 174.700 -0.025 0.000 1.046 366 T CA 1.625 63.761 62.100 0.061 0.000 1.139 366 T CB -0.603 68.398 68.868 0.221 0.000 0.871 366 T HN 0.175 nan 8.240 nan 0.000 0.454 367 V N 1.684 121.578 119.914 -0.033 0.000 2.426 367 V HA -0.030 4.090 4.120 -0.001 0.000 0.242 367 V C 2.807 178.857 176.094 -0.075 0.000 1.036 367 V CA 1.858 64.135 62.300 -0.038 0.000 1.044 367 V CB -0.630 31.182 31.823 -0.019 0.000 0.688 367 V HN 0.694 nan 8.190 nan 0.000 0.462 368 T N -3.922 110.572 114.554 -0.100 0.000 2.969 368 T HA 0.375 4.724 4.350 -0.001 0.000 0.250 368 T C 1.558 176.169 174.700 -0.148 0.000 1.021 368 T CA 1.069 63.111 62.100 -0.095 0.000 1.003 368 T CB 1.021 69.854 68.868 -0.057 0.000 1.040 368 T HN 0.959 nan 8.240 nan 0.000 0.492 369 G N 1.148 109.790 108.800 -0.264 0.000 2.175 369 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 369 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 369 G C -0.049 174.743 174.900 -0.180 0.000 0.982 369 G CA 0.167 45.005 45.100 -0.436 0.000 0.641 369 G HN 0.690 nan 8.290 nan 0.000 0.527 370 Q N -0.019 119.756 119.800 -0.043 0.000 2.316 370 Q HA 0.665 5.004 4.340 -0.001 0.000 0.215 370 Q C 0.061 176.200 176.000 0.231 0.000 1.020 370 Q CA 0.158 56.011 55.803 0.083 0.000 0.970 370 Q CB 0.944 29.709 28.738 0.045 0.000 1.187 370 Q HN 0.280 nan 8.270 nan 0.000 0.546 371 S N -0.442 115.418 115.700 0.267 0.000 2.600 371 S HA 0.233 4.703 4.470 -0.001 0.000 0.300 371 S C -1.291 173.558 174.600 0.416 0.000 1.087 371 S CA -0.768 57.699 58.200 0.445 0.000 0.965 371 S CB 0.809 64.217 63.200 0.346 0.000 1.089 371 S HN 0.604 nan 8.310 nan 0.000 0.496 372 W N 5.503 127.016 121.300 0.354 0.000 2.568 372 W HA -0.036 4.624 4.660 -0.000 0.000 0.343 372 W C -2.647 173.940 176.519 0.114 0.000 1.097 372 W CA -0.305 57.140 57.345 0.166 0.000 1.171 372 W CB 0.070 29.482 29.460 -0.080 0.000 1.142 372 W HN 0.328 nan 8.180 nan 0.000 0.569 373 P HA 0.023 nan 4.420 nan 0.000 0.282 373 P C 0.365 177.490 177.300 -0.292 0.000 1.249 373 P CA 0.094 63.089 63.100 -0.174 0.000 0.806 373 P CB 1.307 32.962 31.700 -0.074 0.000 0.984 374 E N 2.832 122.960 120.200 -0.120 0.000 2.108 374 E HA -0.293 4.056 4.350 -0.001 0.000 0.203 374 E C 1.746 178.257 176.600 -0.148 0.000 1.022 374 E CA 2.854 59.198 56.400 -0.092 0.000 0.823 374 E CB -0.905 28.777 29.700 -0.029 0.000 0.744 374 E HN 0.435 nan 8.360 nan 0.000 0.456 375 S N -0.024 115.595 115.700 -0.135 0.000 2.383 375 S HA -0.181 4.289 4.470 -0.001 0.000 0.229 375 S C 2.106 176.507 174.600 -0.331 0.000 1.030 375 S CA 1.432 59.566 58.200 -0.111 0.000 1.002 375 S CB -0.632 62.623 63.200 0.090 0.000 0.829 375 S HN 0.400 nan 8.310 nan 0.000 0.467 376 L N 0.389 121.244 121.223 -0.613 0.000 2.291 376 L HA 0.135 4.474 4.340 -0.001 0.000 0.214 376 L C 2.392 179.015 176.870 -0.413 0.000 1.120 376 L CA 0.623 54.960 54.840 -0.839 0.000 0.799 376 L CB -0.420 40.731 42.059 -1.512 0.000 0.925 376 L HN 0.351 nan 8.230 nan 0.000 0.446 377 I N -0.529 119.897 120.570 -0.240 0.000 2.202 377 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 377 I C 2.644 178.746 176.117 -0.024 0.000 1.091 377 I CA 1.184 62.503 61.300 0.032 0.000 1.368 377 I CB -0.308 37.735 38.000 0.072 0.000 1.058 377 I HN 0.201 nan 8.210 nan 0.000 0.410 378 R N 0.784 121.241 120.500 -0.071 0.000 2.091 378 R HA -0.213 4.127 4.340 -0.001 0.000 0.238 378 R C 2.331 178.589 176.300 -0.071 0.000 1.136 378 R CA 1.428 57.496 56.100 -0.052 0.000 0.959 378 R CB -0.364 29.911 30.300 -0.041 0.000 0.856 378 R HN 0.355 nan 8.270 nan 0.000 0.437 379 K N 0.490 120.804 120.400 -0.143 0.000 2.076 379 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 379 K C 1.828 178.320 176.600 -0.179 0.000 1.051 379 K CA 1.757 57.931 56.287 -0.188 0.000 0.949 379 K CB 0.147 32.457 32.500 -0.318 0.000 0.726 379 K HN 0.254 nan 8.250 nan 0.000 0.443 380 T N -4.114 110.348 114.554 -0.153 0.000 3.022 380 T HA 0.244 4.593 4.350 -0.001 0.000 0.250 380 T C 1.396 175.907 174.700 -0.315 0.000 1.060 380 T CA 0.630 62.637 62.100 -0.156 0.000 1.013 380 T CB 0.607 69.402 68.868 -0.123 0.000 0.982 380 T HN 0.402 nan 8.240 nan 0.000 0.508 381 G N 1.041 109.768 108.800 -0.120 0.000 2.377 381 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.250 381 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.250 381 G C -0.112 174.835 174.900 0.079 0.000 1.039 381 G CA 0.337 45.406 45.100 -0.052 0.000 0.625 381 G HN 0.608 nan 8.290 nan 0.000 0.526 382 Y N 2.655 123.019 120.300 0.108 0.000 2.425 382 Y HA 0.510 5.060 4.550 -0.001 0.000 0.331 382 Y C 1.360 177.313 175.900 0.088 0.000 1.157 382 Y CA -0.395 57.720 58.100 0.025 0.000 1.372 382 Y CB 0.552 38.951 38.460 -0.101 0.000 1.253 382 Y HN 0.396 nan 8.280 nan 0.000 0.536 383 T N -0.975 113.647 114.554 0.114 0.000 2.919 383 T HA 0.329 4.678 4.350 -0.001 0.000 0.282 383 T C 0.725 175.284 174.700 -0.235 0.000 1.020 383 T CA -0.886 61.237 62.100 0.039 0.000 0.994 383 T CB 1.101 69.997 68.868 0.047 0.000 1.180 383 T HN 0.361 nan 8.240 nan 0.000 0.566 384 L N 0.385 121.488 121.223 -0.201 0.000 2.265 384 L HA 0.118 4.458 4.340 -0.001 0.000 0.215 384 L C 2.399 179.126 176.870 -0.237 0.000 1.117 384 L CA 1.668 56.318 54.840 -0.318 0.000 0.782 384 L CB -1.234 40.683 42.059 -0.237 0.000 0.914 384 L HN 0.918 nan 8.230 nan 0.000 0.441 385 E N -1.238 118.872 120.200 -0.149 0.000 2.122 385 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 385 E C 2.292 178.818 176.600 -0.124 0.000 0.977 385 E CA 1.105 57.437 56.400 -0.112 0.000 0.820 385 E CB -0.012 29.651 29.700 -0.062 0.000 0.770 385 E HN 0.495 nan 8.360 nan 0.000 0.462 386 S N -0.372 115.246 115.700 -0.136 0.000 2.470 386 S HA 0.008 4.477 4.470 -0.001 0.000 0.225 386 S C 1.783 176.231 174.600 -0.252 0.000 1.006 386 S CA 0.371 58.482 58.200 -0.148 0.000 0.934 386 S CB -0.283 62.862 63.200 -0.091 0.000 0.778 386 S HN 0.299 nan 8.310 nan 0.000 0.517 387 L N 0.851 121.870 121.223 -0.339 0.000 2.554 387 L HA 0.213 4.553 4.340 -0.001 0.000 0.226 387 L C 2.551 179.245 176.870 -0.293 0.000 1.137 387 L CA 0.412 55.008 54.840 -0.407 0.000 0.863 387 L CB -0.398 41.325 42.059 -0.560 0.000 0.985 387 L HN 0.303 nan 8.230 nan 0.000 0.451 388 K N 1.238 121.506 120.400 -0.219 0.000 2.020 388 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 388 K C -0.462 176.067 176.600 -0.119 0.000 1.050 388 K CA 1.858 58.052 56.287 -0.155 0.000 0.929 388 K CB -0.728 31.701 32.500 -0.117 0.000 0.714 388 K HN 0.181 nan 8.250 nan 0.000 0.443 389 P HA -0.129 nan 4.420 nan 0.000 0.216 389 P C 1.509 178.755 177.300 -0.090 0.000 1.153 389 P CA 0.970 64.056 63.100 -0.024 0.000 0.848 389 P CB -0.057 31.681 31.700 0.065 0.000 0.787 390 C N -1.242 117.859 119.300 -0.331 0.000 2.446 390 C HA -0.050 4.410 4.460 -0.001 0.000 0.277 390 C C 2.468 177.274 174.990 -0.308 0.000 1.275 390 C CA 0.371 58.941 59.018 -0.747 0.000 1.727 390 C CB -1.926 25.240 27.740 -0.955 0.000 2.010 390 C HN 0.080 nan 8.230 nan 0.000 0.486 391 L N 2.023 123.125 121.223 -0.201 0.000 1.989 391 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 391 L C 2.596 179.473 176.870 0.013 0.000 1.071 391 L CA 2.826 57.617 54.840 -0.082 0.000 0.749 391 L CB -0.714 41.288 42.059 -0.095 0.000 0.890 391 L HN 0.527 nan 8.230 nan 0.000 0.431 392 M N -3.355 116.245 119.600 0.001 0.000 2.476 392 M HA -0.071 4.409 4.480 -0.001 0.000 0.262 392 M C 1.437 177.793 176.300 0.094 0.000 1.079 392 M CA 1.388 56.732 55.300 0.073 0.000 1.104 392 M CB -0.793 31.829 32.600 0.037 0.000 1.409 392 M HN 0.099 nan 8.290 nan 0.000 0.467 393 D N 1.694 122.122 120.400 0.046 0.000 2.084 393 D HA -0.084 4.555 4.640 -0.001 0.000 0.196 393 D C 2.064 178.474 176.300 0.184 0.000 0.985 393 D CA 1.179 55.208 54.000 0.050 0.000 0.826 393 D CB -0.244 40.517 40.800 -0.064 0.000 0.978 393 D HN 0.293 nan 8.370 nan 0.000 0.456 394 L N 0.378 121.745 121.223 0.240 0.000 2.083 394 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 394 L C 2.188 179.206 176.870 0.248 0.000 1.083 394 L CA 1.730 56.726 54.840 0.259 0.000 0.752 394 L CB -0.666 41.469 42.059 0.128 0.000 0.899 394 L HN 0.119 nan 8.230 nan 0.000 0.433 395 H N -1.277 117.876 119.070 0.138 0.000 2.387 395 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 395 H C 2.108 177.522 175.328 0.143 0.000 1.090 395 H CA 1.785 57.926 56.048 0.156 0.000 1.332 395 H CB 0.189 30.004 29.762 0.088 0.000 1.386 395 H HN 0.350 nan 8.280 nan 0.000 0.516 396 Q N -0.548 119.278 119.800 0.043 0.000 2.119 396 Q HA -0.074 4.266 4.340 -0.001 0.000 0.201 396 Q C 2.292 178.319 176.000 0.045 0.000 0.972 396 Q CA 1.646 57.437 55.803 -0.020 0.000 0.847 396 Q CB -0.408 28.348 28.738 0.030 0.000 0.903 396 Q HN 0.506 nan 8.270 nan 0.000 0.433 397 T N 0.941 115.578 114.554 0.138 0.000 2.746 397 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 397 T C 1.552 176.363 174.700 0.184 0.000 1.039 397 T CA 1.153 63.359 62.100 0.177 0.000 1.142 397 T CB -0.359 68.650 68.868 0.234 0.000 0.866 397 T HN 0.239 nan 8.240 nan 0.000 0.444 398 Y N 1.843 122.154 120.300 0.017 0.000 2.114 398 Y HA -0.004 4.546 4.550 -0.001 0.000 0.284 398 Y C 2.086 177.997 175.900 0.018 0.000 1.143 398 Y CA 0.704 58.826 58.100 0.038 0.000 1.135 398 Y CB -0.983 37.522 38.460 0.075 0.000 0.980 398 Y HN 0.140 nan 8.280 nan 0.000 0.499 399 L N -0.018 121.154 121.223 -0.086 0.000 2.079 399 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 399 L C 2.370 179.212 176.870 -0.047 0.000 1.081 399 L CA 1.734 56.460 54.840 -0.190 0.000 0.752 399 L CB -0.414 41.470 42.059 -0.291 0.000 0.896 399 L HN 0.139 nan 8.230 nan 0.000 0.433 400 K N -0.610 119.802 120.400 0.021 0.000 2.361 400 K HA 0.061 4.380 4.320 -0.001 0.000 0.196 400 K C 2.154 178.826 176.600 0.119 0.000 1.039 400 K CA 0.612 56.933 56.287 0.057 0.000 1.001 400 K CB 0.047 32.583 32.500 0.060 0.000 0.795 400 K HN 0.220 nan 8.250 nan 0.000 0.495 401 A N 2.766 125.688 122.820 0.169 0.000 1.923 401 A HA -0.200 4.119 4.320 -0.001 0.000 0.222 401 A C -0.610 177.090 177.584 0.194 0.000 1.258 401 A CA 1.814 53.980 52.037 0.214 0.000 0.670 401 A CB -1.787 17.395 19.000 0.302 0.000 0.834 401 A HN 0.164 nan 8.150 nan 0.000 0.470 402 P HA -0.135 nan 4.420 nan 0.000 0.220 402 P C 0.820 178.182 177.300 0.104 0.000 1.144 402 P CA 1.549 64.719 63.100 0.116 0.000 0.800 402 P CB -0.048 31.698 31.700 0.076 0.000 0.772 403 Q N -3.248 116.614 119.800 0.103 0.000 2.219 403 Q HA 0.078 4.417 4.340 -0.001 0.000 0.209 403 Q C 0.479 176.528 176.000 0.082 0.000 0.854 403 Q CA -0.088 55.759 55.803 0.074 0.000 0.960 403 Q CB -0.441 28.320 28.738 0.037 0.000 1.116 403 Q HN 0.381 nan 8.270 nan 0.000 0.500 404 H N -0.282 118.820 119.070 0.053 0.000 2.871 404 H HA 0.119 4.674 4.556 -0.001 0.000 0.355 404 H C 0.957 176.314 175.328 0.047 0.000 1.092 404 H CA 0.753 56.831 56.048 0.050 0.000 1.420 404 H CB 1.274 31.069 29.762 0.056 0.000 1.400 404 H HN 0.264 nan 8.280 nan 0.000 0.604 405 A N 4.404 127.249 122.820 0.042 0.000 1.940 405 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 405 A C 0.890 178.615 177.584 0.236 0.000 1.176 405 A CA 1.146 53.255 52.037 0.120 0.000 0.631 405 A CB -0.043 18.984 19.000 0.044 0.000 0.814 405 A HN 0.670 nan 8.150 nan 0.000 0.446 406 Q N -0.543 119.527 119.800 0.449 0.000 2.257 406 Q HA 0.482 4.822 4.340 -0.001 0.000 0.255 406 Q C 0.191 176.262 176.000 0.119 0.000 0.920 406 Q CA -0.037 55.892 55.803 0.210 0.000 0.927 406 Q CB 1.452 30.259 28.738 0.116 0.000 1.229 406 Q HN 0.359 nan 8.270 nan 0.000 0.433 407 Q N 0.365 120.225 119.800 0.101 0.000 2.157 407 Q HA 0.193 4.533 4.340 -0.001 0.000 0.235 407 Q C 0.916 176.975 176.000 0.098 0.000 0.803 407 Q CA 0.110 55.975 55.803 0.103 0.000 0.967 407 Q CB 0.775 29.576 28.738 0.106 0.000 1.150 407 Q HN 0.558 nan 8.270 nan 0.000 0.482 408 S N 1.347 117.097 115.700 0.083 0.000 2.374 408 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 408 S C 1.938 176.603 174.600 0.108 0.000 1.037 408 S CA 1.207 59.456 58.200 0.081 0.000 1.024 408 S CB -0.141 63.098 63.200 0.064 0.000 0.861 408 S HN 0.336 nan 8.310 nan 0.000 0.456 409 I N 0.939 121.583 120.570 0.122 0.000 2.252 409 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 409 I C 2.663 179.042 176.117 0.436 0.000 1.102 409 I CA 1.096 62.541 61.300 0.241 0.000 1.385 409 I CB -0.306 37.743 38.000 0.083 0.000 1.064 409 I HN 0.160 nan 8.210 nan 0.000 0.414 410 R N 0.582 121.307 120.500 0.375 0.000 2.091 410 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 410 R C 2.236 178.636 176.300 0.168 0.000 1.136 410 R CA 1.277 57.564 56.100 0.311 0.000 0.959 410 R CB -0.300 30.141 30.300 0.235 0.000 0.856 410 R HN 0.340 nan 8.270 nan 0.000 0.437 411 E N 0.758 121.041 120.200 0.138 0.000 2.110 411 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 411 E C 1.777 178.423 176.600 0.076 0.000 0.988 411 E CA 1.035 57.487 56.400 0.088 0.000 0.804 411 E CB -0.133 29.609 29.700 0.071 0.000 0.745 411 E HN 0.302 nan 8.360 nan 0.000 0.458 412 K N 0.011 120.467 120.400 0.093 0.000 2.026 412 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 412 K C 1.188 177.735 176.600 -0.088 0.000 1.048 412 K CA 1.143 57.425 56.287 -0.009 0.000 0.929 412 K CB -0.132 32.334 32.500 -0.056 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.439 413 Y N 0.765 121.045 120.300 -0.033 0.000 2.496 413 Y HA 0.134 4.684 4.550 -0.001 0.000 0.313 413 Y C 1.327 177.187 175.900 -0.067 0.000 1.184 413 Y CA 0.167 58.221 58.100 -0.077 0.000 1.275 413 Y CB 0.421 38.757 38.460 -0.206 0.000 1.103 413 Y HN 0.011 nan 8.280 nan 0.000 0.513 414 K N -0.253 120.188 120.400 0.067 0.000 2.323 414 K HA 0.039 4.359 4.320 -0.001 0.000 0.197 414 K C 0.277 176.899 176.600 0.036 0.000 1.043 414 K CA 0.091 56.399 56.287 0.035 0.000 0.997 414 K CB 0.214 32.731 32.500 0.029 0.000 0.807 414 K HN 0.248 nan 8.250 nan 0.000 0.497 415 N N 0.408 119.133 118.700 0.041 0.000 2.381 415 N HA -0.026 4.714 4.740 -0.001 0.000 0.254 415 N C 0.948 176.444 175.510 -0.024 0.000 1.264 415 N CA 0.192 53.246 53.050 0.007 0.000 0.942 415 N CB 1.187 39.670 38.487 -0.006 0.000 1.190 415 N HN -0.019 nan 8.380 nan 0.000 0.495 416 S N 0.175 115.842 115.700 -0.055 0.000 2.423 416 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 416 S C 1.557 176.023 174.600 -0.223 0.000 1.014 416 S CA 0.856 59.012 58.200 -0.073 0.000 0.965 416 S CB -0.098 63.077 63.200 -0.042 0.000 0.785 416 S HN 0.604 nan 8.310 nan 0.000 0.495 417 K N 0.310 120.526 120.400 -0.307 0.000 2.281 417 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 417 K C 0.354 176.371 176.600 -0.972 0.000 1.046 417 K CA 1.168 57.107 56.287 -0.579 0.000 0.938 417 K CB -0.114 32.029 32.500 -0.595 0.000 0.737 417 K HN 0.536 nan 8.250 nan 0.000 0.458 418 Y N -0.856 119.195 120.300 -0.416 0.000 2.641 418 Y HA 0.188 4.737 4.550 -0.000 0.000 0.248 418 Y C -0.504 175.225 175.900 -0.286 0.000 1.170 418 Y CA -0.297 57.566 58.100 -0.395 0.000 1.201 418 Y CB 0.126 38.435 38.460 -0.251 0.000 1.232 418 Y HN 0.211 nan 8.280 nan 0.000 0.537 419 H N -1.895 117.227 119.070 0.087 0.000 3.080 419 H HA -0.183 4.372 4.556 -0.001 0.000 0.254 419 H C 1.769 177.130 175.328 0.055 0.000 1.179 419 H CA 0.753 56.834 56.048 0.055 0.000 1.144 419 H CB -1.515 28.277 29.762 0.050 0.000 1.261 419 H HN 0.488 nan 8.280 nan 0.000 0.333 420 G N -0.286 108.584 108.800 0.118 0.000 2.179 420 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.257 420 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.257 420 G C 1.287 176.206 174.900 0.031 0.000 1.010 420 G CA 1.058 46.198 45.100 0.066 0.000 0.736 420 G HN 1.143 nan 8.290 nan 0.000 0.513 421 V N -1.198 118.747 119.914 0.052 0.000 2.380 421 V HA -0.161 3.959 4.120 -0.001 0.000 0.251 421 V C 2.828 178.788 176.094 -0.225 0.000 1.063 421 V CA 2.875 65.159 62.300 -0.028 0.000 1.055 421 V CB -1.040 30.801 31.823 0.029 0.000 0.657 421 V HN 1.499 nan 8.190 nan 0.000 0.455 422 S N 0.058 115.479 115.700 -0.464 0.000 2.584 422 S HA 0.054 4.523 4.470 -0.001 0.000 0.240 422 S C 1.501 175.978 174.600 -0.205 0.000 0.975 422 S CA 1.508 59.292 58.200 -0.693 0.000 0.949 422 S CB -0.742 61.978 63.200 -0.801 0.000 0.761 422 S HN 0.656 nan 8.310 nan 0.000 0.536 423 L N 0.329 121.494 121.223 -0.096 0.000 2.693 423 L HA 0.456 4.796 4.340 -0.001 0.000 0.235 423 L C 0.295 177.169 176.870 0.006 0.000 1.127 423 L CA -0.210 54.617 54.840 -0.021 0.000 0.914 423 L CB 0.139 42.193 42.059 -0.007 0.000 1.193 423 L HN 0.245 nan 8.230 nan 0.000 0.502 424 L N 0.447 121.682 121.223 0.020 0.000 2.439 424 L HA 0.057 4.397 4.340 -0.001 0.000 0.269 424 L C 0.293 177.196 176.870 0.055 0.000 1.179 424 L CA 0.075 54.946 54.840 0.052 0.000 0.828 424 L CB 0.382 42.492 42.059 0.086 0.000 1.106 424 L HN 0.203 nan 8.230 nan 0.000 0.467 425 N N 3.928 122.643 118.700 0.025 0.000 2.405 425 N HA 0.151 4.891 4.740 -0.001 0.000 0.260 425 N C -2.264 173.228 175.510 -0.030 0.000 1.152 425 N CA -1.220 51.822 53.050 -0.013 0.000 0.948 425 N CB 0.385 38.865 38.487 -0.013 0.000 1.111 425 N HN 0.386 nan 8.380 nan 0.000 0.485 426 P HA 0.134 nan 4.420 nan 0.000 0.271 426 P C -2.592 174.665 177.300 -0.071 0.000 1.218 426 P CA -1.057 61.871 63.100 -0.287 0.000 0.780 426 P CB 0.138 31.238 31.700 -0.999 0.000 0.901 427 P HA 0.218 nan 4.420 nan 0.000 0.275 427 P C 0.405 177.819 177.300 0.190 0.000 1.228 427 P CA -0.058 63.126 63.100 0.140 0.000 0.786 427 P CB 1.170 33.025 31.700 0.259 0.000 0.927 428 E N 0.121 120.401 120.200 0.134 0.000 2.285 428 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 428 E C 0.325 177.053 176.600 0.213 0.000 0.997 428 E CA 0.849 57.333 56.400 0.139 0.000 0.845 428 E CB 0.208 29.949 29.700 0.068 0.000 0.782 428 E HN 0.635 nan 8.360 nan 0.000 0.491 429 T N -2.924 111.719 114.554 0.147 0.000 2.883 429 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 429 T C 0.339 174.993 174.700 -0.077 0.000 1.117 429 T CA -0.778 61.348 62.100 0.043 0.000 1.006 429 T CB 1.181 70.072 68.868 0.038 0.000 1.191 429 T HN -0.083 nan 8.240 nan 0.000 0.508 430 L N 0.178 121.249 121.223 -0.254 0.000 2.728 430 L HA 0.341 4.681 4.340 -0.001 0.000 0.238 430 L C 0.137 176.788 176.870 -0.364 0.000 1.143 430 L CA -0.482 54.092 54.840 -0.444 0.000 0.937 430 L CB -0.625 41.129 42.059 -0.508 0.000 1.225 430 L HN 0.812 nan 8.230 nan 0.000 0.507 431 N N 0.918 119.534 118.700 -0.140 0.000 2.686 431 N HA -0.206 4.534 4.740 -0.001 0.000 0.261 431 N C -0.379 175.082 175.510 -0.082 0.000 1.001 431 N CA 0.171 53.187 53.050 -0.057 0.000 0.764 431 N CB -1.197 37.318 38.487 0.047 0.000 0.898 431 N HN 0.273 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.164 121.223 -0.098 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.788 54.840 -0.088 0.000 0.813 432 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502