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 2pqk_1_A DATA FIRST_RESID 172 DATA SEQUENCE DELYRQSLEI ISRYLREQAT GAKDTKXXXX XGATSRKALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.381 176.300 0.134 0.000 2.045 172 D CA 0.000 54.053 54.000 0.089 0.000 0.868 172 D CB 0.000 40.846 40.800 0.077 0.000 0.688 173 E N 1.428 121.694 120.200 0.111 0.000 2.110 173 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 173 E C 1.713 178.401 176.600 0.147 0.000 0.988 173 E CA 1.040 57.507 56.400 0.113 0.000 0.804 173 E CB -0.019 29.732 29.700 0.085 0.000 0.745 173 E HN 0.449 nan 8.360 nan 0.000 0.458 174 L N -0.236 121.087 121.223 0.166 0.000 2.017 174 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 174 L C 2.180 179.189 176.870 0.231 0.000 1.073 174 L CA 1.968 56.930 54.840 0.203 0.000 0.745 174 L CB -1.023 41.143 42.059 0.178 0.000 0.894 174 L HN 0.319 nan 8.230 nan 0.000 0.432 175 Y N 0.206 120.578 120.300 0.120 0.000 2.145 175 Y HA -0.277 4.273 4.550 -0.001 0.000 0.286 175 Y C 2.944 178.907 175.900 0.104 0.000 1.145 175 Y CA 2.267 60.435 58.100 0.114 0.000 1.148 175 Y CB -0.222 38.284 38.460 0.078 0.000 0.981 175 Y HN 0.169 nan 8.280 nan 0.000 0.507 176 R N 0.382 121.038 120.500 0.261 0.000 2.083 176 R HA -0.267 4.072 4.340 -0.001 0.000 0.237 176 R C 2.427 178.749 176.300 0.037 0.000 1.137 176 R CA 2.173 58.362 56.100 0.150 0.000 0.951 176 R CB -0.500 29.882 30.300 0.136 0.000 0.851 176 R HN 0.563 nan 8.270 nan 0.000 0.434 177 Q N -0.194 119.637 119.800 0.051 0.000 2.084 177 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 177 Q C 1.919 177.856 176.000 -0.105 0.000 0.978 177 Q CA 2.044 57.837 55.803 -0.015 0.000 0.844 177 Q CB 0.047 28.813 28.738 0.046 0.000 0.898 177 Q HN 0.286 nan 8.270 nan 0.000 0.426 178 S N 0.858 116.583 115.700 0.043 0.000 2.356 178 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 178 S C 1.793 176.339 174.600 -0.090 0.000 1.032 178 S CA 1.067 59.344 58.200 0.128 0.000 1.005 178 S CB -0.349 63.047 63.200 0.328 0.000 0.867 178 S HN 0.364 nan 8.310 nan 0.000 0.449 179 L N 2.024 123.125 121.223 -0.203 0.000 2.042 179 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 179 L C 2.281 179.088 176.870 -0.105 0.000 1.076 179 L CA 1.893 56.621 54.840 -0.187 0.000 0.749 179 L CB -0.646 41.285 42.059 -0.214 0.000 0.893 179 L HN 0.345 nan 8.230 nan 0.000 0.432 180 E N -0.428 119.708 120.200 -0.107 0.000 2.031 180 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 180 E C 2.254 178.772 176.600 -0.138 0.000 0.994 180 E CA 1.858 58.200 56.400 -0.096 0.000 0.800 180 E CB -0.233 29.413 29.700 -0.089 0.000 0.752 180 E HN 0.603 nan 8.360 nan 0.000 0.447 181 I N 0.819 121.234 120.570 -0.258 0.000 2.127 181 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 181 I C 2.450 178.452 176.117 -0.192 0.000 1.075 181 I CA 1.148 62.237 61.300 -0.352 0.000 1.334 181 I CB -0.240 37.261 38.000 -0.832 0.000 1.040 181 I HN 0.224 nan 8.210 nan 0.000 0.405 182 I N -0.056 120.430 120.570 -0.140 0.000 2.226 182 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 182 I C 2.618 178.765 176.117 0.051 0.000 1.100 182 I CA 1.220 62.529 61.300 0.015 0.000 1.374 182 I CB -0.348 37.688 38.000 0.060 0.000 1.057 182 I HN 0.165 nan 8.210 nan 0.000 0.413 183 S N 0.514 116.215 115.700 0.002 0.000 2.356 183 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 183 S C 2.069 176.675 174.600 0.011 0.000 1.032 183 S CA 1.131 59.335 58.200 0.006 0.000 1.005 183 S CB -0.295 62.900 63.200 -0.007 0.000 0.867 183 S HN 0.353 nan 8.310 nan 0.000 0.449 184 R N -0.338 120.165 120.500 0.005 0.000 2.091 184 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 184 R C 2.239 178.577 176.300 0.063 0.000 1.136 184 R CA 1.630 57.740 56.100 0.016 0.000 0.959 184 R CB -0.590 29.709 30.300 -0.002 0.000 0.856 184 R HN 0.471 nan 8.270 nan 0.000 0.437 185 Y N 1.432 121.708 120.300 -0.039 0.000 2.114 185 Y HA -0.222 4.328 4.550 -0.001 0.000 0.284 185 Y C 2.038 177.941 175.900 0.006 0.000 1.143 185 Y CA 1.353 59.447 58.100 -0.010 0.000 1.135 185 Y CB -0.471 37.989 38.460 -0.000 0.000 0.980 185 Y HN -0.104 nan 8.280 nan 0.000 0.499 186 L N 0.460 121.650 121.223 -0.054 0.000 2.042 186 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 186 L C 2.723 179.511 176.870 -0.136 0.000 1.076 186 L CA 1.943 56.701 54.840 -0.138 0.000 0.749 186 L CB -1.018 41.025 42.059 -0.026 0.000 0.893 186 L HN 0.174 nan 8.230 nan 0.000 0.432 187 R N -0.122 120.332 120.500 -0.076 0.000 2.081 187 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 187 R C 2.233 178.486 176.300 -0.079 0.000 1.131 187 R CA 1.709 57.771 56.100 -0.064 0.000 0.960 187 R CB -0.105 30.175 30.300 -0.034 0.000 0.856 187 R HN 0.667 nan 8.270 nan 0.000 0.436 188 E N -0.386 119.765 120.200 -0.083 0.000 2.152 188 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 188 E C 1.786 178.313 176.600 -0.121 0.000 0.983 188 E CA 0.598 56.953 56.400 -0.074 0.000 0.818 188 E CB -0.124 29.560 29.700 -0.027 0.000 0.758 188 E HN 0.303 nan 8.360 nan 0.000 0.467 189 Q N 0.690 120.352 119.800 -0.229 0.000 2.084 189 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 189 Q C 2.287 178.194 176.000 -0.155 0.000 0.978 189 Q CA 1.757 57.412 55.803 -0.246 0.000 0.844 189 Q CB -0.251 28.228 28.738 -0.432 0.000 0.898 189 Q HN 0.482 nan 8.270 nan 0.000 0.426 190 A N 0.678 123.413 122.820 -0.141 0.000 1.929 190 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 190 A C 2.215 179.748 177.584 -0.084 0.000 1.176 190 A CA 1.914 53.886 52.037 -0.109 0.000 0.628 190 A CB -0.453 18.488 19.000 -0.098 0.000 0.816 190 A HN 0.512 nan 8.150 nan 0.000 0.444 191 T N -5.080 109.430 114.554 -0.073 0.000 3.037 191 T HA 0.391 4.741 4.350 -0.001 0.000 0.252 191 T C 1.448 176.119 174.700 -0.047 0.000 1.073 191 T CA 1.174 63.241 62.100 -0.055 0.000 1.091 191 T CB 0.051 68.893 68.868 -0.044 0.000 0.935 191 T HN 1.675 nan 8.240 nan 0.000 0.488 192 G N 1.173 109.942 108.800 -0.051 0.000 2.136 192 G HA2 0.139 4.098 3.960 -0.001 0.000 0.242 192 G HA3 0.139 4.098 3.960 -0.001 0.000 0.242 192 G C 0.109 174.994 174.900 -0.025 0.000 0.989 192 G CA -0.134 44.943 45.100 -0.037 0.000 0.682 192 G HN 1.367 nan 8.290 nan 0.000 0.522 193 A N -0.678 122.126 122.820 -0.025 0.000 2.486 193 A HA 0.805 5.124 4.320 -0.001 0.000 0.300 193 A C -0.106 177.471 177.584 -0.012 0.000 1.048 193 A CA -0.537 51.491 52.037 -0.016 0.000 0.696 193 A CB 1.284 20.275 19.000 -0.016 0.000 1.278 193 A HN 0.300 nan 8.150 nan 0.000 0.405 194 K N 0.729 121.127 120.400 -0.003 0.000 2.098 194 K HA 0.407 4.726 4.320 -0.001 0.000 0.257 194 K C -0.961 175.638 176.600 -0.001 0.000 0.999 194 K CA -0.567 55.721 56.287 0.003 0.000 0.924 194 K CB 0.855 33.361 32.500 0.010 0.000 1.028 194 K HN 0.711 nan 8.250 nan 0.000 0.466 195 D N 0.370 120.770 120.400 0.000 0.000 2.181 195 D HA 0.225 4.864 4.640 -0.001 0.000 0.248 195 D C -1.113 175.186 176.300 -0.002 0.000 1.020 195 D CA -0.238 53.760 54.000 -0.003 0.000 0.891 195 D CB 1.443 42.240 40.800 -0.005 0.000 1.187 195 D HN 0.295 nan 8.370 nan 0.000 0.443 196 T N 2.322 116.875 114.554 -0.003 0.000 2.770 196 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 196 T C 0.109 174.807 174.700 -0.003 0.000 0.988 196 T CA 0.017 62.116 62.100 -0.002 0.000 0.957 196 T CB 0.910 69.777 68.868 -0.001 0.000 0.930 196 T HN 0.756 nan 8.240 nan 0.000 0.443 204 A N 0.185 123.008 122.820 0.005 0.000 1.872 204 A HA 0.168 4.487 4.320 -0.001 0.000 0.214 204 A C 2.459 180.053 177.584 0.016 0.000 1.187 204 A CA 3.080 55.123 52.037 0.010 0.000 0.614 204 A CB -1.128 17.880 19.000 0.013 0.000 0.826 204 A HN 0.982 nan 8.150 nan 0.000 0.442 205 T N -0.869 113.700 114.554 0.026 0.000 2.746 205 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 205 T C 2.089 176.802 174.700 0.020 0.000 1.039 205 T CA 2.246 64.374 62.100 0.048 0.000 1.142 205 T CB -0.415 68.502 68.868 0.082 0.000 0.866 205 T HN 0.394 nan 8.240 nan 0.000 0.444 206 S N 0.647 116.327 115.700 -0.032 0.000 2.368 206 S HA -0.001 4.468 4.470 -0.001 0.000 0.225 206 S C 2.189 176.732 174.600 -0.095 0.000 1.030 206 S CA 0.906 59.032 58.200 -0.124 0.000 0.999 206 S CB -0.311 62.811 63.200 -0.129 0.000 0.844 206 S HN 0.496 nan 8.310 nan 0.000 0.459 207 R N 0.927 121.402 120.500 -0.042 0.000 2.073 207 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 207 R C 2.269 178.570 176.300 0.000 0.000 1.134 207 R CA 1.409 57.497 56.100 -0.021 0.000 0.952 207 R CB -0.170 30.126 30.300 -0.006 0.000 0.850 207 R HN 0.195 nan 8.270 nan 0.000 0.433 208 K N -0.028 120.384 120.400 0.021 0.000 2.097 208 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 208 K C 1.886 178.540 176.600 0.090 0.000 1.050 208 K CA 1.281 57.599 56.287 0.051 0.000 0.938 208 K CB -0.158 32.377 32.500 0.059 0.000 0.718 208 K HN 0.170 nan 8.250 nan 0.000 0.442 209 A N 0.749 123.627 122.820 0.098 0.000 1.877 209 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 209 A C 2.068 179.721 177.584 0.115 0.000 1.186 209 A CA 1.380 53.537 52.037 0.201 0.000 0.620 209 A CB -0.659 18.334 19.000 -0.011 0.000 0.822 209 A HN 0.242 nan 8.150 nan 0.000 0.443 210 L N 0.210 121.410 121.223 -0.039 0.000 2.046 210 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 210 L C 2.209 179.087 176.870 0.014 0.000 1.077 210 L CA 2.446 57.260 54.840 -0.044 0.000 0.747 210 L CB -0.787 41.243 42.059 -0.047 0.000 0.896 210 L HN 0.548 nan 8.230 nan 0.000 0.432 211 E N -1.316 118.903 120.200 0.031 0.000 2.085 211 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 211 E C 1.937 178.552 176.600 0.025 0.000 0.994 211 E CA 1.866 58.286 56.400 0.032 0.000 0.801 211 E CB -0.295 29.424 29.700 0.030 0.000 0.743 211 E HN 0.526 nan 8.360 nan 0.000 0.453 212 T N 1.540 116.124 114.554 0.050 0.000 2.708 212 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 212 T C 1.801 176.498 174.700 -0.005 0.000 1.037 212 T CA 0.889 62.988 62.100 -0.001 0.000 1.146 212 T CB -0.261 68.580 68.868 -0.046 0.000 0.865 212 T HN 0.018 nan 8.240 nan 0.000 0.435 213 L N 1.335 122.630 121.223 0.119 0.000 2.046 213 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 213 L C 2.462 179.125 176.870 -0.345 0.000 1.077 213 L CA 1.649 56.433 54.840 -0.094 0.000 0.747 213 L CB -0.572 41.303 42.059 -0.307 0.000 0.896 213 L HN 0.107 nan 8.230 nan 0.000 0.432 214 R N -0.880 119.530 120.500 -0.150 0.000 2.094 214 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 214 R C 2.441 178.775 176.300 0.057 0.000 1.137 214 R CA 2.029 58.178 56.100 0.083 0.000 0.943 214 R CB -0.501 29.873 30.300 0.122 0.000 0.850 214 R HN 0.386 nan 8.270 nan 0.000 0.433 215 R N 0.904 121.401 120.500 -0.005 0.000 2.070 215 R HA -0.122 4.217 4.340 -0.001 0.000 0.233 215 R C 2.275 178.543 176.300 -0.052 0.000 1.137 215 R CA 2.041 58.129 56.100 -0.021 0.000 0.945 215 R CB -0.223 30.052 30.300 -0.042 0.000 0.845 215 R HN 0.272 nan 8.270 nan 0.000 0.430 216 V N -1.885 117.944 119.914 -0.140 0.000 2.649 216 V HA 0.192 4.311 4.120 -0.001 0.000 0.248 216 V C 2.105 178.144 176.094 -0.091 0.000 1.054 216 V CA 1.506 63.677 62.300 -0.215 0.000 1.073 216 V CB -0.882 30.556 31.823 -0.642 0.000 0.699 216 V HN 0.423 nan 8.190 nan 0.000 0.463 217 G N 0.410 109.183 108.800 -0.045 0.000 2.402 217 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 217 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 217 G C 1.131 176.165 174.900 0.222 0.000 1.162 217 G CA 1.059 46.229 45.100 0.116 0.000 0.777 217 G HN 0.531 nan 8.290 nan 0.000 0.539 218 D N 0.710 121.224 120.400 0.191 0.000 2.117 218 D HA -0.037 4.602 4.640 -0.001 0.000 0.197 218 D C 2.638 178.983 176.300 0.075 0.000 0.987 218 D CA 1.242 55.331 54.000 0.148 0.000 0.829 218 D CB -0.795 40.078 40.800 0.121 0.000 0.961 218 D HN 0.285 nan 8.370 nan 0.000 0.460 219 G N 0.751 109.578 108.800 0.045 0.000 2.446 219 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 219 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 219 G C 1.763 176.687 174.900 0.041 0.000 1.168 219 G CA 1.047 46.162 45.100 0.024 0.000 0.771 219 G HN 0.329 nan 8.290 nan 0.000 0.551 220 V N 0.366 120.323 119.914 0.072 0.000 2.392 220 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 220 V C 2.622 178.700 176.094 -0.027 0.000 1.059 220 V CA 2.739 65.107 62.300 0.113 0.000 1.051 220 V CB -0.376 31.537 31.823 0.150 0.000 0.658 220 V HN 0.556 nan 8.190 nan 0.000 0.455 221 Q N 0.510 120.241 119.800 -0.115 0.000 2.226 221 Q HA -0.041 4.298 4.340 -0.001 0.000 0.204 221 Q C 1.453 177.300 176.000 -0.256 0.000 0.975 221 Q CA 1.170 56.762 55.803 -0.351 0.000 0.866 221 Q CB -0.368 28.343 28.738 -0.044 0.000 0.915 221 Q HN 0.788 nan 8.270 nan 0.000 0.440 222 R N 1.453 121.875 120.500 -0.130 0.000 2.389 222 R HA 0.121 4.460 4.340 -0.001 0.000 0.295 222 R C 0.331 176.458 176.300 -0.288 0.000 1.075 222 R CA 0.282 56.295 56.100 -0.144 0.000 1.005 222 R CB -0.404 29.851 30.300 -0.076 0.000 0.987 222 R HN 0.382 nan 8.270 nan 0.000 0.452 223 N N -0.225 118.291 118.700 -0.306 0.000 2.924 223 N HA -0.191 4.548 4.740 -0.001 0.000 0.210 223 N C 0.351 175.522 175.510 -0.564 0.000 0.902 223 N CA 2.510 55.289 53.050 -0.452 0.000 1.061 223 N CB -1.361 36.758 38.487 -0.613 0.000 0.985 223 N HN 0.946 nan 8.380 nan 0.000 0.600 224 H N 0.004 118.950 119.070 -0.207 0.000 2.505 224 H HA 0.302 4.858 4.556 -0.001 0.000 0.286 224 H C 0.998 176.126 175.328 -0.333 0.000 1.072 224 H CA -0.039 55.846 56.048 -0.271 0.000 1.141 224 H CB 0.495 30.032 29.762 -0.374 0.000 1.550 224 H HN 0.234 nan 8.280 nan 0.000 0.547 225 E N 0.185 120.283 120.200 -0.170 0.000 2.058 225 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 225 E C 1.864 178.471 176.600 0.012 0.000 0.997 225 E CA 1.865 58.221 56.400 -0.073 0.000 0.801 225 E CB -0.191 29.515 29.700 0.009 0.000 0.746 225 E HN 0.311 nan 8.360 nan 0.000 0.450 226 T N 0.509 115.073 114.554 0.018 0.000 2.746 226 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 226 T C 1.945 176.680 174.700 0.059 0.000 1.039 226 T CA 1.404 63.531 62.100 0.044 0.000 1.142 226 T CB -0.409 68.475 68.868 0.027 0.000 0.866 226 T HN 0.306 nan 8.240 nan 0.000 0.444 227 A N 1.034 123.900 122.820 0.076 0.000 1.877 227 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 227 A C 1.972 179.632 177.584 0.127 0.000 1.186 227 A CA 1.254 53.351 52.037 0.100 0.000 0.620 227 A CB -0.934 18.153 19.000 0.144 0.000 0.822 227 A HN 0.396 nan 8.150 nan 0.000 0.443 228 F N 0.425 120.239 119.950 -0.227 0.000 2.095 228 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 228 F C 2.706 178.319 175.800 -0.312 0.000 1.104 228 F CA 1.471 59.206 58.000 -0.442 0.000 1.232 228 F CB -1.086 37.302 39.000 -1.020 0.000 0.987 228 F HN 0.343 nan 8.300 nan 0.000 0.475 229 Q N -0.430 119.395 119.800 0.041 0.000 2.061 229 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 229 Q C 2.619 178.703 176.000 0.140 0.000 0.984 229 Q CA 1.558 57.501 55.803 0.232 0.000 0.846 229 Q CB -0.923 27.941 28.738 0.210 0.000 0.902 229 Q HN 0.506 nan 8.270 nan 0.000 0.421 230 G N 0.638 109.484 108.800 0.078 0.000 2.446 230 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 230 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 230 G C 1.389 176.302 174.900 0.021 0.000 1.168 230 G CA 0.892 46.015 45.100 0.039 0.000 0.771 230 G HN 0.180 nan 8.290 nan 0.000 0.551 231 M N -0.429 119.163 119.600 -0.014 0.000 2.117 231 M HA 0.019 4.499 4.480 -0.001 0.000 0.262 231 M C 2.465 178.858 176.300 0.154 0.000 1.065 231 M CA 0.960 56.221 55.300 -0.065 0.000 1.114 231 M CB -0.352 31.986 32.600 -0.436 0.000 1.361 231 M HN 0.275 nan 8.290 nan 0.000 0.408 232 L N 0.527 121.932 121.223 0.303 0.000 2.012 232 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 232 L C 2.475 179.413 176.870 0.113 0.000 1.073 232 L CA 1.959 56.961 54.840 0.269 0.000 0.748 232 L CB -0.651 41.582 42.059 0.291 0.000 0.891 232 L HN 0.183 nan 8.230 nan 0.000 0.431 233 R N -0.559 119.987 120.500 0.077 0.000 2.080 233 R HA -0.178 4.161 4.340 -0.001 0.000 0.236 233 R C 2.257 178.582 176.300 0.041 0.000 1.137 233 R CA 1.753 57.878 56.100 0.042 0.000 0.943 233 R CB -0.131 30.191 30.300 0.037 0.000 0.846 233 R HN 0.302 nan 8.270 nan 0.000 0.431 234 K N 0.361 120.782 120.400 0.035 0.000 2.097 234 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 234 K C 2.063 178.680 176.600 0.029 0.000 1.050 234 K CA 0.774 57.071 56.287 0.017 0.000 0.938 234 K CB -0.351 32.142 32.500 -0.011 0.000 0.718 234 K HN 0.196 nan 8.250 nan 0.000 0.442 235 L N 2.029 123.290 121.223 0.063 0.000 2.079 235 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 235 L C 0.055 176.961 176.870 0.060 0.000 1.081 235 L CA 1.738 56.626 54.840 0.079 0.000 0.752 235 L CB -0.596 41.555 42.059 0.153 0.000 0.896 235 L HN 0.346 nan 8.230 nan 0.000 0.433 236 D N -0.724 119.712 120.400 0.058 0.000 2.708 236 D HA -0.290 4.349 4.640 -0.001 0.000 0.236 236 D C 0.278 176.610 176.300 0.053 0.000 1.146 236 D CA 0.748 54.779 54.000 0.051 0.000 0.662 236 D CB -1.403 39.419 40.800 0.037 0.000 1.059 236 D HN 0.434 nan 8.370 nan 0.000 0.428 237 I N 0.286 120.894 120.570 0.063 0.000 2.662 237 I HA -0.054 4.116 4.170 -0.001 0.000 0.285 237 I C 1.332 177.480 176.117 0.051 0.000 1.161 237 I CA 0.136 61.468 61.300 0.053 0.000 1.415 237 I CB 0.520 38.550 38.000 0.050 0.000 1.385 237 I HN 0.032 nan 8.210 nan 0.000 0.552 238 K N 4.890 125.310 120.400 0.034 0.000 2.243 238 K HA 0.059 4.378 4.320 -0.001 0.000 0.201 238 K C -0.387 176.221 176.600 0.013 0.000 1.051 238 K CA 0.694 56.996 56.287 0.025 0.000 0.970 238 K CB 0.032 32.544 32.500 0.019 0.000 0.755 238 K HN 0.871 nan 8.250 nan 0.000 0.465 239 N N -2.595 116.111 118.700 0.010 0.000 3.261 239 N HA -0.042 4.698 4.740 -0.001 0.000 0.248 239 N C -0.173 175.335 175.510 -0.003 0.000 1.498 239 N CA -0.648 52.400 53.050 -0.003 0.000 0.884 239 N CB 0.436 38.920 38.487 -0.004 0.000 1.428 239 N HN -0.044 nan 8.380 nan 0.000 0.517 240 E N -1.326 118.867 120.200 -0.011 0.000 2.267 240 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 240 E C -0.201 176.400 176.600 0.000 0.000 0.998 240 E CA 1.436 57.830 56.400 -0.011 0.000 0.830 240 E CB -0.317 29.374 29.700 -0.016 0.000 0.751 240 E HN 0.537 nan 8.360 nan 0.000 0.491 241 D N 0.741 121.144 120.400 0.004 0.000 2.360 241 D HA -0.038 4.601 4.640 -0.001 0.000 0.210 241 D C -0.025 176.285 176.300 0.016 0.000 1.047 241 D CA 0.307 54.314 54.000 0.011 0.000 0.854 241 D CB 0.072 40.877 40.800 0.009 0.000 0.936 241 D HN 0.093 nan 8.370 nan 0.000 0.514 242 D N 1.287 121.696 120.400 0.015 0.000 2.688 242 D HA -0.002 4.637 4.640 -0.001 0.000 0.228 242 D C 1.272 177.587 176.300 0.026 0.000 1.116 242 D CA -0.144 53.868 54.000 0.020 0.000 1.023 242 D CB 0.096 40.909 40.800 0.020 0.000 1.100 242 D HN -0.064 nan 8.370 nan 0.000 0.487 243 V N -0.625 119.306 119.914 0.029 0.000 3.578 243 V HA 0.226 4.345 4.120 -0.001 0.000 0.290 243 V C 1.903 178.022 176.094 0.041 0.000 1.376 243 V CA -0.074 62.247 62.300 0.036 0.000 1.083 243 V CB -0.089 31.757 31.823 0.038 0.000 0.911 243 V HN 0.058 nan 8.190 nan 0.000 0.433 244 K N 2.331 122.753 120.400 0.036 0.000 2.063 244 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 244 K C 2.474 179.097 176.600 0.038 0.000 1.048 244 K CA 2.102 58.410 56.287 0.036 0.000 0.928 244 K CB -0.280 32.238 32.500 0.029 0.000 0.713 244 K HN 0.754 nan 8.250 nan 0.000 0.442 245 S N 1.151 116.873 115.700 0.037 0.000 2.383 245 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 245 S C 1.976 176.603 174.600 0.045 0.000 1.026 245 S CA 0.785 59.007 58.200 0.036 0.000 0.981 245 S CB -0.353 62.867 63.200 0.032 0.000 0.818 245 S HN 0.188 nan 8.310 nan 0.000 0.472 246 L N 2.125 123.383 121.223 0.059 0.000 2.056 246 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 246 L C 2.417 179.328 176.870 0.069 0.000 1.078 246 L CA 1.704 56.592 54.840 0.079 0.000 0.749 246 L CB -1.005 41.108 42.059 0.091 0.000 0.901 246 L HN 0.269 nan 8.230 nan 0.000 0.433 247 S N -0.371 115.367 115.700 0.064 0.000 2.359 247 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 247 S C 2.030 176.668 174.600 0.062 0.000 1.035 247 S CA 1.442 59.682 58.200 0.067 0.000 1.018 247 S CB -0.355 62.882 63.200 0.062 0.000 0.876 247 S HN 0.444 nan 8.310 nan 0.000 0.448 248 R N 0.379 120.911 120.500 0.053 0.000 2.081 248 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 248 R C 2.240 178.577 176.300 0.063 0.000 1.131 248 R CA 1.241 57.375 56.100 0.056 0.000 0.960 248 R CB -0.633 29.696 30.300 0.048 0.000 0.856 248 R HN 0.261 nan 8.270 nan 0.000 0.436 249 V N 1.244 121.177 119.914 0.032 0.000 2.295 249 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 249 V C 2.319 178.402 176.094 -0.019 0.000 1.049 249 V CA 1.828 64.121 62.300 -0.011 0.000 1.024 249 V CB -0.331 31.468 31.823 -0.040 0.000 0.648 249 V HN 0.338 nan 8.190 nan 0.000 0.447 250 M N -1.016 118.583 119.600 -0.002 0.000 2.175 250 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 250 M C 2.152 178.459 176.300 0.010 0.000 1.063 250 M CA 1.585 56.863 55.300 -0.037 0.000 1.119 250 M CB -0.394 32.238 32.600 0.054 0.000 1.377 250 M HN 0.231 nan 8.290 nan 0.000 0.415 251 I N -0.455 120.167 120.570 0.086 0.000 2.226 251 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 251 I C 2.293 178.451 176.117 0.069 0.000 1.100 251 I CA 1.901 63.269 61.300 0.114 0.000 1.374 251 I CB -1.537 36.508 38.000 0.074 0.000 1.057 251 I HN 0.385 nan 8.210 nan 0.000 0.413 252 H N 0.432 119.481 119.070 -0.036 0.000 2.352 252 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 252 H C 2.325 177.582 175.328 -0.118 0.000 1.097 252 H CA 1.774 57.785 56.048 -0.063 0.000 1.311 252 H CB 0.227 29.949 29.762 -0.068 0.000 1.377 252 H HN 0.011 nan 8.280 nan 0.000 0.504 253 V N 0.098 119.983 119.914 -0.048 0.000 2.278 253 V HA -0.297 3.823 4.120 -0.001 0.000 0.251 253 V C 1.689 177.601 176.094 -0.303 0.000 1.062 253 V CA 1.942 64.080 62.300 -0.269 0.000 1.038 253 V CB -0.573 30.922 31.823 -0.547 0.000 0.646 253 V HN 0.406 nan 8.190 nan 0.000 0.447 254 F N 0.590 120.492 119.950 -0.079 0.000 2.811 254 F HA 0.038 4.564 4.527 -0.001 0.000 0.301 254 F C 2.383 178.102 175.800 -0.135 0.000 1.151 254 F CA 0.724 58.643 58.000 -0.135 0.000 1.412 254 F CB -0.776 38.124 39.000 -0.168 0.000 1.113 254 F HN 0.253 nan 8.300 nan 0.000 0.579 255 S N -0.582 115.119 115.700 0.003 0.000 2.561 255 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 255 S C 1.463 176.016 174.600 -0.078 0.000 0.977 255 S CA 0.746 58.900 58.200 -0.078 0.000 0.926 255 S CB -0.561 62.504 63.200 -0.224 0.000 0.769 255 S HN 0.453 nan 8.310 nan 0.000 0.533 256 D N 0.637 121.008 120.400 -0.048 0.000 2.363 256 D HA 0.169 4.808 4.640 -0.001 0.000 0.226 256 D C 1.475 177.754 176.300 -0.034 0.000 1.020 256 D CA 0.714 54.690 54.000 -0.040 0.000 0.892 256 D CB -0.829 39.954 40.800 -0.029 0.000 0.900 256 D HN 0.598 nan 8.370 nan 0.000 0.531 257 G N -0.621 108.159 108.800 -0.033 0.000 2.176 257 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.253 257 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.253 257 G C 0.066 174.926 174.900 -0.067 0.000 0.979 257 G CA 0.216 45.285 45.100 -0.052 0.000 0.641 257 G HN 0.392 nan 8.290 nan 0.000 0.530 258 V N 1.377 121.265 119.914 -0.043 0.000 2.439 258 V HA 0.715 4.834 4.120 -0.001 0.000 0.282 258 V C 0.354 176.392 176.094 -0.093 0.000 1.039 258 V CA 0.194 62.456 62.300 -0.063 0.000 0.913 258 V CB 1.705 33.509 31.823 -0.032 0.000 0.983 258 V HN 0.313 nan 8.190 nan 0.000 0.460 259 T N 5.051 119.438 114.554 -0.278 0.000 2.841 259 T HA 0.644 4.993 4.350 -0.001 0.000 0.285 259 T C -0.605 173.772 174.700 -0.538 0.000 0.991 259 T CA -0.769 60.966 62.100 -0.608 0.000 0.966 259 T CB 1.332 69.374 68.868 -1.376 0.000 0.962 259 T HN 0.945 nan 8.240 nan 0.000 0.438 260 N N 0.117 118.564 118.700 -0.422 0.000 2.825 260 N HA 0.344 5.083 4.740 -0.001 0.000 0.253 260 N C -0.310 175.072 175.510 -0.215 0.000 1.426 260 N CA -1.258 51.631 53.050 -0.267 0.000 0.851 260 N CB 0.416 38.832 38.487 -0.118 0.000 1.470 260 N HN 0.548 nan 8.380 nan 0.000 0.517 261 W N -0.565 120.669 121.300 -0.110 0.000 2.467 261 W HA 0.213 4.872 4.660 -0.001 0.000 0.275 261 W C 2.125 178.830 176.519 0.309 0.000 1.239 261 W CA 0.690 58.081 57.345 0.078 0.000 1.266 261 W CB -0.039 29.336 29.460 -0.141 0.000 1.112 261 W HN 0.830 nan 8.180 nan 0.000 0.576 262 G N 0.618 109.660 108.800 0.403 0.000 2.418 262 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 262 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 262 G C 1.518 176.613 174.900 0.326 0.000 1.158 262 G CA 0.729 46.129 45.100 0.499 0.000 0.771 262 G HN 0.175 nan 8.290 nan 0.000 0.545 263 R N -0.217 120.398 120.500 0.192 0.000 2.075 263 R HA 0.080 4.420 4.340 -0.001 0.000 0.232 263 R C 2.589 178.986 176.300 0.161 0.000 1.126 263 R CA 1.047 57.200 56.100 0.088 0.000 0.963 263 R CB -0.378 29.919 30.300 -0.006 0.000 0.858 263 R HN 0.368 nan 8.270 nan 0.000 0.435 264 I N -0.088 120.645 120.570 0.273 0.000 2.179 264 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 264 I C 2.417 178.754 176.117 0.367 0.000 1.088 264 I CA 1.046 62.542 61.300 0.326 0.000 1.357 264 I CB -0.244 37.928 38.000 0.287 0.000 1.051 264 I HN 0.040 nan 8.210 nan 0.000 0.409 265 V N 0.381 120.587 119.914 0.486 0.000 2.515 265 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 265 V C 2.407 178.689 176.094 0.314 0.000 1.058 265 V CA 2.518 65.073 62.300 0.425 0.000 1.064 265 V CB -0.352 31.754 31.823 0.472 0.000 0.675 265 V HN 0.481 nan 8.190 nan 0.000 0.461 266 T N 0.617 115.341 114.554 0.283 0.000 2.777 266 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 266 T C 1.806 176.642 174.700 0.226 0.000 1.040 266 T CA 1.749 64.003 62.100 0.257 0.000 1.141 266 T CB -0.236 68.728 68.868 0.160 0.000 0.868 266 T HN 0.394 nan 8.240 nan 0.000 0.444 267 L N 0.229 121.551 121.223 0.164 0.000 2.046 267 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 267 L C 2.423 179.433 176.870 0.233 0.000 1.077 267 L CA 1.327 56.259 54.840 0.152 0.000 0.747 267 L CB -0.604 41.519 42.059 0.106 0.000 0.896 267 L HN 0.280 nan 8.230 nan 0.000 0.432 268 I N -1.069 119.658 120.570 0.262 0.000 2.286 268 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 268 I C 2.840 179.177 176.117 0.367 0.000 1.104 268 I CA 1.122 62.594 61.300 0.286 0.000 1.397 268 I CB -0.271 37.891 38.000 0.270 0.000 1.072 268 I HN 0.175 nan 8.210 nan 0.000 0.417 269 S N 0.703 116.651 115.700 0.413 0.000 2.368 269 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 269 S C 2.071 176.999 174.600 0.548 0.000 1.030 269 S CA 1.324 59.847 58.200 0.539 0.000 0.999 269 S CB -0.411 63.112 63.200 0.539 0.000 0.844 269 S HN 0.431 nan 8.310 nan 0.000 0.459 270 F N 2.297 122.361 119.950 0.190 0.000 2.171 270 F HA 0.111 4.637 4.527 -0.001 0.000 0.300 270 F C 2.217 178.058 175.800 0.067 0.000 1.090 270 F CA 1.272 59.188 58.000 -0.140 0.000 1.293 270 F CB -1.070 37.615 39.000 -0.525 0.000 1.013 270 F HN 0.267 nan 8.300 nan 0.000 0.486 271 G N -0.124 108.709 108.800 0.056 0.000 2.440 271 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 271 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 271 G C 1.880 176.771 174.900 -0.016 0.000 1.154 271 G CA 0.988 46.079 45.100 -0.015 0.000 0.767 271 G HN 0.603 nan 8.290 nan 0.000 0.552 272 A N 0.317 123.189 122.820 0.087 0.000 1.908 272 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 272 A C 2.206 179.806 177.584 0.026 0.000 1.181 272 A CA 1.664 53.705 52.037 0.007 0.000 0.627 272 A CB -0.608 18.369 19.000 -0.038 0.000 0.818 272 A HN 0.406 nan 8.150 nan 0.000 0.445 273 F N 0.521 120.453 119.950 -0.031 0.000 2.134 273 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 273 F C 2.249 177.956 175.800 -0.155 0.000 1.097 273 F CA 1.963 59.950 58.000 -0.022 0.000 1.264 273 F CB -0.083 39.005 39.000 0.146 0.000 1.001 273 F HN 0.043 nan 8.300 nan 0.000 0.479 274 V N 0.140 119.948 119.914 -0.177 0.000 2.358 274 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 274 V C 2.683 178.707 176.094 -0.118 0.000 1.047 274 V CA 1.608 63.782 62.300 -0.210 0.000 1.035 274 V CB -1.472 30.145 31.823 -0.343 0.000 0.658 274 V HN 0.449 nan 8.190 nan 0.000 0.452 275 A N -0.383 122.370 122.820 -0.111 0.000 1.908 275 A HA -0.268 4.052 4.320 -0.001 0.000 0.218 275 A C 2.319 179.840 177.584 -0.106 0.000 1.181 275 A CA 2.105 54.088 52.037 -0.091 0.000 0.627 275 A CB -0.504 18.446 19.000 -0.084 0.000 0.818 275 A HN 0.497 nan 8.150 nan 0.000 0.445 276 K N -1.599 118.720 120.400 -0.136 0.000 2.044 276 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 276 K C 2.093 178.612 176.600 -0.136 0.000 1.049 276 K CA 1.996 58.191 56.287 -0.154 0.000 0.927 276 K CB -0.329 32.042 32.500 -0.216 0.000 0.713 276 K HN 0.723 nan 8.250 nan 0.000 0.443 277 H N 0.552 119.471 119.070 -0.251 0.000 2.423 277 H HA 0.017 4.572 4.556 -0.001 0.000 0.297 277 H C 1.789 177.043 175.328 -0.123 0.000 1.075 277 H CA 1.153 57.082 56.048 -0.199 0.000 1.342 277 H CB -0.005 29.632 29.762 -0.208 0.000 1.395 277 H HN 0.072 nan 8.280 nan 0.000 0.530 278 L N -0.166 120.978 121.223 -0.132 0.000 2.056 278 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 278 L C 2.431 179.210 176.870 -0.152 0.000 1.078 278 L CA 1.049 55.803 54.840 -0.143 0.000 0.749 278 L CB -0.277 41.736 42.059 -0.077 0.000 0.901 278 L HN 0.153 nan 8.230 nan 0.000 0.433 279 K N -0.082 120.239 120.400 -0.131 0.000 2.147 279 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 279 K C 2.223 178.747 176.600 -0.128 0.000 1.049 279 K CA 1.903 58.123 56.287 -0.112 0.000 0.936 279 K CB -0.628 31.815 32.500 -0.094 0.000 0.722 279 K HN 0.504 nan 8.250 nan 0.000 0.446 280 T N 0.051 114.502 114.554 -0.171 0.000 2.746 280 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 280 T C 2.123 176.716 174.700 -0.178 0.000 1.039 280 T CA 1.402 63.400 62.100 -0.170 0.000 1.142 280 T CB -0.564 68.193 68.868 -0.186 0.000 0.866 280 T HN 0.362 nan 8.240 nan 0.000 0.444 281 I N -1.199 119.227 120.570 -0.241 0.000 2.406 281 I HA 0.223 4.393 4.170 -0.001 0.000 0.249 281 I C 0.908 176.957 176.117 -0.114 0.000 1.122 281 I CA 0.790 61.981 61.300 -0.182 0.000 1.431 281 I CB -0.224 37.650 38.000 -0.209 0.000 1.087 281 I HN 0.178 nan 8.210 nan 0.000 0.424 282 N N 1.258 119.894 118.700 -0.107 0.000 2.571 282 N HA 0.091 4.830 4.740 -0.001 0.000 0.286 282 N C 0.178 175.648 175.510 -0.068 0.000 1.138 282 N CA -0.286 52.720 53.050 -0.074 0.000 0.859 282 N CB 1.281 39.731 38.487 -0.061 0.000 1.414 282 N HN 0.104 nan 8.380 nan 0.000 0.529 283 Q N 1.102 120.867 119.800 -0.058 0.000 2.226 283 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 283 Q C 0.766 176.740 176.000 -0.044 0.000 0.975 283 Q CA 1.331 57.103 55.803 -0.052 0.000 0.866 283 Q CB 0.116 28.827 28.738 -0.044 0.000 0.915 283 Q HN 0.773 nan 8.270 nan 0.000 0.440 284 E N -0.346 119.831 120.200 -0.038 0.000 2.419 284 E HA 0.180 4.529 4.350 -0.001 0.000 0.190 284 E C -0.300 176.281 176.600 -0.031 0.000 1.040 284 E CA -0.174 56.207 56.400 -0.031 0.000 0.900 284 E CB 0.280 29.965 29.700 -0.025 0.000 1.054 284 E HN -0.175 nan 8.360 nan 0.000 0.462 285 S N 0.961 116.638 115.700 -0.039 0.000 2.533 285 S HA 0.057 4.527 4.470 -0.001 0.000 0.282 285 S C -0.028 174.553 174.600 -0.031 0.000 1.304 285 S CA -0.555 57.623 58.200 -0.036 0.000 1.063 285 S CB 0.400 63.571 63.200 -0.048 0.000 0.881 285 S HN 0.379 nan 8.310 nan 0.000 0.493 286 C N 4.765 124.052 119.300 -0.022 0.000 2.499 286 C HA 0.199 4.659 4.460 -0.001 0.000 0.386 286 C C 2.042 177.022 174.990 -0.017 0.000 1.293 286 C CA -0.717 58.291 59.018 -0.016 0.000 1.884 286 C CB -1.315 26.421 27.740 -0.007 0.000 2.509 286 C HN 0.917 nan 8.230 nan 0.000 0.566 287 I N 0.323 120.881 120.570 -0.020 0.000 3.291 287 I HA 0.029 4.199 4.170 -0.001 0.000 0.279 287 I C 1.770 177.886 176.117 -0.003 0.000 1.294 287 I CA 1.173 62.462 61.300 -0.020 0.000 1.428 287 I CB -0.813 37.168 38.000 -0.031 0.000 1.070 287 I HN 0.682 nan 8.210 nan 0.000 0.478 288 E N 1.640 121.842 120.200 0.004 0.000 2.077 288 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 288 E C -0.394 176.224 176.600 0.030 0.000 0.989 288 E CA 1.538 57.949 56.400 0.018 0.000 0.800 288 E CB -1.165 28.547 29.700 0.020 0.000 0.746 288 E HN 0.478 nan 8.360 nan 0.000 0.452 289 P HA -0.168 nan 4.420 nan 0.000 0.216 289 P C 1.331 178.653 177.300 0.038 0.000 1.150 289 P CA 0.838 63.959 63.100 0.034 0.000 0.837 289 P CB 0.092 31.806 31.700 0.024 0.000 0.786 290 L N -0.376 120.862 121.223 0.026 0.000 2.027 290 L HA -0.063 4.276 4.340 -0.001 0.000 0.206 290 L C 2.296 179.192 176.870 0.044 0.000 1.074 290 L CA 1.961 56.817 54.840 0.028 0.000 0.745 290 L CB -1.528 40.535 42.059 0.005 0.000 0.898 290 L HN -0.124 nan 8.230 nan 0.000 0.433 291 A N -0.987 121.856 122.820 0.039 0.000 1.898 291 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 291 A C 2.158 179.772 177.584 0.051 0.000 1.181 291 A CA 1.715 53.779 52.037 0.046 0.000 0.620 291 A CB -0.582 18.436 19.000 0.031 0.000 0.819 291 A HN 0.558 nan 8.150 nan 0.000 0.442 292 E N -0.470 119.769 120.200 0.065 0.000 2.110 292 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 292 E C 2.263 178.935 176.600 0.119 0.000 0.988 292 E CA 1.219 57.683 56.400 0.107 0.000 0.804 292 E CB -0.162 29.615 29.700 0.128 0.000 0.745 292 E HN 0.617 nan 8.360 nan 0.000 0.458 293 S N 0.407 116.163 115.700 0.093 0.000 2.368 293 S HA -0.150 4.320 4.470 -0.001 0.000 0.225 293 S C 1.959 176.621 174.600 0.103 0.000 1.030 293 S CA 0.984 59.239 58.200 0.093 0.000 0.999 293 S CB -0.164 63.081 63.200 0.074 0.000 0.844 293 S HN 0.187 nan 8.310 nan 0.000 0.459 294 I N 0.902 121.531 120.570 0.099 0.000 2.233 294 I HA -0.113 4.056 4.170 -0.001 0.000 0.243 294 I C 2.621 178.804 176.117 0.110 0.000 1.093 294 I CA 1.425 62.795 61.300 0.115 0.000 1.380 294 I CB -0.772 37.302 38.000 0.123 0.000 1.067 294 I HN 0.300 nan 8.210 nan 0.000 0.413 295 T N -0.262 114.336 114.554 0.073 0.000 2.788 295 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 295 T C 1.472 176.216 174.700 0.074 0.000 1.044 295 T CA 1.776 63.878 62.100 0.004 0.000 1.139 295 T CB -0.348 68.394 68.868 -0.211 0.000 0.867 295 T HN 0.330 nan 8.240 nan 0.000 0.454 296 D N 0.420 120.921 120.400 0.168 0.000 2.084 296 D HA -0.077 4.563 4.640 -0.001 0.000 0.194 296 D C 2.137 178.524 176.300 0.145 0.000 0.990 296 D CA 0.731 54.873 54.000 0.236 0.000 0.826 296 D CB -0.163 40.759 40.800 0.203 0.000 0.971 296 D HN 0.100 nan 8.370 nan 0.000 0.453 297 V N 0.587 120.570 119.914 0.115 0.000 2.255 297 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 297 V C 2.386 178.501 176.094 0.036 0.000 1.051 297 V CA 1.537 63.892 62.300 0.092 0.000 1.018 297 V CB -0.618 31.293 31.823 0.147 0.000 0.641 297 V HN 0.267 nan 8.190 nan 0.000 0.445 298 L N 0.033 121.286 121.223 0.050 0.000 1.970 298 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 298 L C 2.325 179.176 176.870 -0.032 0.000 1.071 298 L CA 2.155 56.978 54.840 -0.028 0.000 0.751 298 L CB -0.600 41.480 42.059 0.034 0.000 0.889 298 L HN 0.129 nan 8.230 nan 0.000 0.432 299 V N -0.184 119.765 119.914 0.059 0.000 2.379 299 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 299 V C 2.741 178.891 176.094 0.093 0.000 1.044 299 V CA 1.935 64.297 62.300 0.104 0.000 1.036 299 V CB -0.726 31.224 31.823 0.213 0.000 0.664 299 V HN 0.508 nan 8.190 nan 0.000 0.453 300 R N 0.632 121.193 120.500 0.101 0.000 2.062 300 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 300 R C 2.447 178.747 176.300 -0.000 0.000 1.128 300 R CA 1.953 58.090 56.100 0.062 0.000 0.960 300 R CB -0.373 29.970 30.300 0.071 0.000 0.855 300 R HN 0.648 nan 8.270 nan 0.000 0.432 301 T N -1.767 112.763 114.554 -0.040 0.000 3.067 301 T HA 0.108 4.457 4.350 -0.001 0.000 0.261 301 T C 1.072 175.666 174.700 -0.177 0.000 1.110 301 T CA 0.410 62.448 62.100 -0.103 0.000 1.113 301 T CB 0.270 69.067 68.868 -0.119 0.000 0.917 301 T HN 0.004 nan 8.240 nan 0.000 0.499 302 K N 0.670 120.960 120.400 -0.183 0.000 2.646 302 K HA 0.381 4.700 4.320 -0.001 0.000 0.206 302 K C 1.512 178.099 176.600 -0.022 0.000 1.069 302 K CA -0.246 55.924 56.287 -0.195 0.000 1.067 302 K CB 0.639 32.891 32.500 -0.413 0.000 0.807 302 K HN 0.242 nan 8.250 nan 0.000 0.482 303 R N 2.159 122.655 120.500 -0.008 0.000 2.122 303 R HA -0.182 4.158 4.340 -0.001 0.000 0.236 303 R C 1.020 177.344 176.300 0.040 0.000 1.129 303 R CA 2.376 58.494 56.100 0.030 0.000 0.925 303 R CB -0.255 30.062 30.300 0.029 0.000 0.850 303 R HN 0.045 nan 8.270 nan 0.000 0.431 304 D N -1.169 119.253 120.400 0.036 0.000 2.144 304 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 304 D C 1.565 177.893 176.300 0.047 0.000 0.978 304 D CA 1.157 55.176 54.000 0.031 0.000 0.833 304 D CB -0.541 40.271 40.800 0.021 0.000 0.961 304 D HN 0.383 nan 8.370 nan 0.000 0.470 305 W N 1.544 122.763 121.300 -0.135 0.000 2.335 305 W HA -0.155 4.505 4.660 -0.001 0.000 0.311 305 W C 2.004 178.423 176.519 -0.167 0.000 1.213 305 W CA 1.294 58.534 57.345 -0.174 0.000 1.274 305 W CB -0.364 28.939 29.460 -0.261 0.000 1.148 305 W HN -0.080 nan 8.180 nan 0.000 0.498 306 L N -0.635 120.622 121.223 0.056 0.000 2.005 306 L HA -0.254 4.086 4.340 -0.001 0.000 0.207 306 L C 2.325 179.139 176.870 -0.092 0.000 1.072 306 L CA 1.362 56.159 54.840 -0.071 0.000 0.744 306 L CB -1.463 40.606 42.059 0.016 0.000 0.895 306 L HN -0.164 nan 8.230 nan 0.000 0.433 307 V N 0.110 120.002 119.914 -0.037 0.000 2.324 307 V HA -0.356 3.763 4.120 -0.001 0.000 0.250 307 V C 2.564 178.622 176.094 -0.061 0.000 1.060 307 V CA 1.971 64.257 62.300 -0.023 0.000 1.042 307 V CB -0.633 31.190 31.823 -0.000 0.000 0.650 307 V HN 0.445 nan 8.190 nan 0.000 0.450 308 K N 0.368 120.704 120.400 -0.107 0.000 2.160 308 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 308 K C 1.793 178.310 176.600 -0.138 0.000 1.047 308 K CA 1.807 58.020 56.287 -0.123 0.000 0.930 308 K CB -0.040 32.362 32.500 -0.163 0.000 0.720 308 K HN 0.773 nan 8.250 nan 0.000 0.450 309 Q N -0.265 119.424 119.800 -0.184 0.000 2.201 309 Q HA 0.171 4.510 4.340 -0.001 0.000 0.236 309 Q C -0.729 175.238 176.000 -0.056 0.000 0.857 309 Q CA -0.357 55.360 55.803 -0.143 0.000 1.025 309 Q CB 0.451 29.052 28.738 -0.229 0.000 1.124 309 Q HN 0.088 nan 8.270 nan 0.000 0.473 310 R N 0.476 120.957 120.500 -0.031 0.000 3.422 310 R HA -0.237 4.102 4.340 -0.001 0.000 0.267 310 R C 0.820 177.155 176.300 0.058 0.000 1.074 310 R CA 0.276 56.387 56.100 0.018 0.000 0.718 310 R CB -2.353 27.960 30.300 0.023 0.000 1.157 310 R HN 0.818 nan 8.270 nan 0.000 0.440 311 G N 0.034 108.856 108.800 0.037 0.000 2.629 311 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.313 311 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.313 311 G C 0.532 175.456 174.900 0.040 0.000 1.217 311 G CA 0.632 45.759 45.100 0.045 0.000 0.994 311 G HN 0.413 nan 8.290 nan 0.000 0.549 312 W N 1.146 122.525 121.300 0.131 0.000 2.525 312 W HA 0.236 4.895 4.660 -0.002 0.000 0.259 312 W C 2.215 178.755 176.519 0.036 0.000 1.253 312 W CA 0.983 58.370 57.345 0.071 0.000 1.262 312 W CB -0.282 29.205 29.460 0.045 0.000 1.122 312 W HN 0.615 nan 8.180 nan 0.000 0.607 313 D N -0.447 120.067 120.400 0.190 0.000 2.149 313 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 313 D C 2.468 178.772 176.300 0.008 0.000 0.990 313 D CA 1.901 55.954 54.000 0.088 0.000 0.839 313 D CB -0.592 40.241 40.800 0.056 0.000 0.948 313 D HN 0.064 nan 8.370 nan 0.000 0.460 314 G N -0.584 108.216 108.800 0.000 0.000 2.440 314 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 314 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 314 G C 1.507 176.175 174.900 -0.386 0.000 1.154 314 G CA 0.787 45.881 45.100 -0.010 0.000 0.767 314 G HN 0.386 nan 8.290 nan 0.000 0.552 315 F N 1.253 120.585 119.950 -1.030 0.000 2.084 315 F HA -0.049 4.478 4.527 0.000 0.000 0.296 315 F C 2.703 178.335 175.800 -0.279 0.000 1.111 315 F CA 1.423 58.660 58.000 -1.273 0.000 1.224 315 F CB -0.451 37.803 39.000 -1.245 0.000 0.991 315 F HN -0.001 nan 8.300 nan 0.000 0.471 316 V N 0.884 120.741 119.914 -0.094 0.000 2.282 316 V HA -0.300 3.819 4.120 -0.001 0.000 0.249 316 V C 2.463 178.513 176.094 -0.073 0.000 1.057 316 V CA 2.316 64.582 62.300 -0.057 0.000 1.032 316 V CB -0.705 31.157 31.823 0.065 0.000 0.645 316 V HN 0.338 nan 8.190 nan 0.000 0.447 317 E N -0.750 119.400 120.200 -0.082 0.000 2.107 317 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 317 E C 1.986 178.547 176.600 -0.065 0.000 0.982 317 E CA 1.082 57.444 56.400 -0.064 0.000 0.809 317 E CB -0.416 29.248 29.700 -0.061 0.000 0.756 317 E HN 0.628 nan 8.360 nan 0.000 0.459 318 F N 0.578 120.349 119.950 -0.298 0.000 2.134 318 F HA -0.161 4.366 4.527 0.001 0.000 0.299 318 F C 1.541 177.043 175.800 -0.498 0.000 1.097 318 F CA 1.143 58.893 58.000 -0.418 0.000 1.264 318 F CB -0.095 38.552 39.000 -0.589 0.000 1.001 318 F HN -0.123 nan 8.300 nan 0.000 0.479 319 F N -0.964 118.860 119.950 -0.210 0.000 2.692 319 F HA 0.140 4.666 4.527 -0.002 0.000 0.303 319 F C 0.453 176.139 175.800 -0.189 0.000 1.114 319 F CA -0.215 57.627 58.000 -0.263 0.000 1.361 319 F CB -1.450 37.345 39.000 -0.342 0.000 1.063 319 F HN -0.123 nan 8.300 nan 0.000 0.550 320 H N 1.105 120.110 119.070 -0.107 0.000 2.929 320 H HA 0.396 4.951 4.556 -0.002 0.000 0.317 320 H C -0.095 175.190 175.328 -0.072 0.000 1.031 320 H CA -0.472 55.529 56.048 -0.077 0.000 1.466 320 H CB 0.564 30.278 29.762 -0.079 0.000 1.482 320 H HN 0.022 nan 8.280 nan 0.000 0.561 321 V N 0.000 119.584 119.914 -0.550 0.000 2.409 321 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 321 V CA 0.000 62.066 62.300 -0.390 0.000 1.235 321 V CB 0.000 31.707 31.823 -0.194 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556