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 3io9_1_A DATA FIRST_RESID 172 DATA SEQUENCE DDLYRQSLEI ISRYLREQAT GSXXXXXXXX XGAAGRRALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV DATA SEQUENCE E 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 0.000 176.384 176.300 0.140 0.000 2.045 172 D CA 0.000 54.058 54.000 0.097 0.000 0.868 172 D CB 0.000 40.851 40.800 0.085 0.000 0.688 173 D N 0.028 120.494 120.400 0.111 0.000 2.087 173 D HA -0.115 4.529 4.640 0.006 0.000 0.192 173 D C 1.958 178.345 176.300 0.145 0.000 0.993 173 D CA 1.206 55.273 54.000 0.111 0.000 0.828 173 D CB -0.117 40.735 40.800 0.087 0.000 0.968 173 D HN 0.265 nan 8.370 nan 0.000 0.448 174 L N 0.009 121.326 121.223 0.156 0.000 2.042 174 L HA -0.218 4.125 4.340 0.006 0.000 0.210 174 L C 2.360 179.354 176.870 0.207 0.000 1.076 174 L CA 1.531 56.483 54.840 0.188 0.000 0.749 174 L CB -0.721 41.428 42.059 0.150 0.000 0.893 174 L HN 0.063 nan 8.230 nan 0.000 0.432 175 Y N 0.112 120.479 120.300 0.112 0.000 2.114 175 Y HA -0.293 4.260 4.550 0.005 0.000 0.284 175 Y C 2.948 178.911 175.900 0.104 0.000 1.143 175 Y CA 2.299 60.462 58.100 0.105 0.000 1.135 175 Y CB -0.224 38.278 38.460 0.070 0.000 0.980 175 Y HN 0.148 nan 8.280 nan 0.000 0.499 176 R N 0.227 120.873 120.500 0.242 0.000 2.081 176 R HA -0.239 4.104 4.340 0.006 0.000 0.235 176 R C 2.494 178.809 176.300 0.026 0.000 1.131 176 R CA 1.918 58.102 56.100 0.140 0.000 0.960 176 R CB -0.418 29.971 30.300 0.148 0.000 0.856 176 R HN 0.558 nan 8.270 nan 0.000 0.436 177 Q N -0.066 119.763 119.800 0.049 0.000 2.030 177 Q HA -0.152 4.192 4.340 0.006 0.000 0.204 177 Q C 1.889 177.838 176.000 -0.085 0.000 0.986 177 Q CA 2.312 58.112 55.803 -0.004 0.000 0.843 177 Q CB -0.005 28.775 28.738 0.070 0.000 0.904 177 Q HN 0.318 nan 8.270 nan 0.000 0.420 178 S N 1.060 116.811 115.700 0.085 0.000 2.368 178 S HA -0.169 4.304 4.470 0.006 0.000 0.225 178 S C 1.820 176.381 174.600 -0.065 0.000 1.030 178 S CA 1.208 59.514 58.200 0.176 0.000 0.999 178 S CB -0.425 63.001 63.200 0.376 0.000 0.844 178 S HN 0.407 nan 8.310 nan 0.000 0.459 179 L N 2.017 123.127 121.223 -0.189 0.000 2.046 179 L HA -0.065 4.279 4.340 0.006 0.000 0.208 179 L C 2.238 179.046 176.870 -0.104 0.000 1.077 179 L CA 1.879 56.608 54.840 -0.186 0.000 0.747 179 L CB -0.711 41.208 42.059 -0.233 0.000 0.896 179 L HN 0.311 nan 8.230 nan 0.000 0.432 180 E N -0.388 119.747 120.200 -0.107 0.000 2.051 180 E HA -0.240 4.113 4.350 0.006 0.000 0.192 180 E C 2.248 178.764 176.600 -0.139 0.000 0.991 180 E CA 1.844 58.185 56.400 -0.098 0.000 0.799 180 E CB -0.214 29.431 29.700 -0.091 0.000 0.748 180 E HN 0.628 nan 8.360 nan 0.000 0.449 181 I N 0.880 121.295 120.570 -0.259 0.000 2.127 181 I HA -0.313 3.860 4.170 0.006 0.000 0.241 181 I C 2.419 178.418 176.117 -0.197 0.000 1.075 181 I CA 1.155 62.237 61.300 -0.364 0.000 1.334 181 I CB -0.214 37.267 38.000 -0.864 0.000 1.040 181 I HN 0.190 nan 8.210 nan 0.000 0.405 182 I N -0.119 120.372 120.570 -0.132 0.000 2.226 182 I HA -0.260 3.913 4.170 0.006 0.000 0.245 182 I C 2.573 178.723 176.117 0.055 0.000 1.100 182 I CA 1.218 62.533 61.300 0.025 0.000 1.374 182 I CB -0.391 37.654 38.000 0.074 0.000 1.057 182 I HN 0.160 nan 8.210 nan 0.000 0.413 183 S N 0.437 116.139 115.700 0.004 0.000 2.356 183 S HA -0.140 4.333 4.470 0.006 0.000 0.223 183 S C 2.090 176.695 174.600 0.008 0.000 1.032 183 S CA 1.100 59.304 58.200 0.006 0.000 1.005 183 S CB -0.310 62.886 63.200 -0.007 0.000 0.867 183 S HN 0.348 nan 8.310 nan 0.000 0.449 184 R N -0.402 120.099 120.500 0.002 0.000 2.091 184 R HA -0.125 4.218 4.340 0.006 0.000 0.238 184 R C 2.262 178.599 176.300 0.062 0.000 1.136 184 R CA 1.576 57.683 56.100 0.012 0.000 0.959 184 R CB -0.490 29.804 30.300 -0.010 0.000 0.856 184 R HN 0.466 nan 8.270 nan 0.000 0.437 185 Y N 1.253 121.524 120.300 -0.047 0.000 2.114 185 Y HA -0.227 4.326 4.550 0.005 0.000 0.284 185 Y C 1.941 177.840 175.900 -0.002 0.000 1.143 185 Y CA 1.370 59.459 58.100 -0.019 0.000 1.135 185 Y CB -0.447 38.007 38.460 -0.010 0.000 0.980 185 Y HN -0.073 nan 8.280 nan 0.000 0.499 186 L N 0.410 121.597 121.223 -0.059 0.000 2.079 186 L HA -0.194 4.149 4.340 0.006 0.000 0.210 186 L C 2.710 179.496 176.870 -0.139 0.000 1.081 186 L CA 1.969 56.723 54.840 -0.144 0.000 0.752 186 L CB -0.985 41.053 42.059 -0.034 0.000 0.896 186 L HN 0.187 nan 8.230 nan 0.000 0.433 187 R N -0.413 120.038 120.500 -0.082 0.000 2.066 187 R HA -0.135 4.208 4.340 0.006 0.000 0.232 187 R C 2.183 178.434 176.300 -0.081 0.000 1.131 187 R CA 1.307 57.366 56.100 -0.068 0.000 0.955 187 R CB -0.067 30.209 30.300 -0.038 0.000 0.851 187 R HN 0.409 nan 8.270 nan 0.000 0.432 188 E N -0.033 120.119 120.200 -0.081 0.000 2.058 188 E HA -0.244 4.109 4.350 0.006 0.000 0.194 188 E C 2.198 178.729 176.600 -0.116 0.000 0.997 188 E CA 1.222 57.579 56.400 -0.072 0.000 0.801 188 E CB 0.011 29.692 29.700 -0.032 0.000 0.746 188 E HN 0.367 nan 8.360 nan 0.000 0.450 189 Q N -0.075 119.593 119.800 -0.220 0.000 2.050 189 Q HA -0.148 4.195 4.340 0.006 0.000 0.202 189 Q C 2.222 178.135 176.000 -0.145 0.000 0.980 189 Q CA 1.489 57.152 55.803 -0.234 0.000 0.840 189 Q CB -0.344 28.145 28.738 -0.414 0.000 0.898 189 Q HN 0.263 nan 8.270 nan 0.000 0.424 190 A N 0.585 123.323 122.820 -0.137 0.000 1.969 190 A HA -0.132 4.191 4.320 0.006 0.000 0.218 190 A C 2.214 179.749 177.584 -0.083 0.000 1.169 190 A CA 2.132 54.105 52.037 -0.108 0.000 0.635 190 A CB -0.454 18.485 19.000 -0.101 0.000 0.810 190 A HN 0.549 nan 8.150 nan 0.000 0.445 191 T N -5.385 109.127 114.554 -0.071 0.000 3.042 191 T HA 0.418 4.771 4.350 0.006 0.000 0.245 191 T C 1.253 175.928 174.700 -0.043 0.000 1.029 191 T CA 1.171 63.240 62.100 -0.053 0.000 1.120 191 T CB -0.014 68.827 68.868 -0.044 0.000 0.917 191 T HN 1.798 nan 8.240 nan 0.000 0.467 192 G N 1.476 110.250 108.800 -0.044 0.000 2.414 192 G HA2 0.014 3.977 3.960 0.006 0.000 0.256 192 G HA3 0.014 3.977 3.960 0.006 0.000 0.256 192 G C -0.027 174.862 174.900 -0.020 0.000 1.128 192 G CA 0.154 45.237 45.100 -0.028 0.000 0.944 192 G HN 1.377 nan 8.290 nan 0.000 0.500 204 A N 0.325 123.142 122.820 -0.005 0.000 1.902 204 A HA 0.320 4.644 4.320 0.006 0.000 0.217 204 A C 2.722 180.308 177.584 0.003 0.000 1.181 204 A CA 3.049 55.085 52.037 -0.001 0.000 0.623 204 A CB -1.039 17.965 19.000 0.006 0.000 0.818 204 A HN 1.744 nan 8.150 nan 0.000 0.443 205 A N -0.602 122.227 122.820 0.015 0.000 1.972 205 A HA 0.122 4.445 4.320 0.006 0.000 0.219 205 A C 2.315 179.897 177.584 -0.003 0.000 1.169 205 A CA 1.855 53.916 52.037 0.041 0.000 0.635 205 A CB -1.161 17.889 19.000 0.084 0.000 0.810 205 A HN 0.707 nan 8.150 nan 0.000 0.446 206 G N -0.994 107.763 108.800 -0.072 0.000 2.403 206 G HA2 -0.158 3.806 3.960 0.006 0.000 0.216 206 G HA3 -0.158 3.806 3.960 0.006 0.000 0.216 206 G C 1.731 176.552 174.900 -0.132 0.000 1.154 206 G CA 0.808 45.800 45.100 -0.180 0.000 0.784 206 G HN 0.520 nan 8.290 nan 0.000 0.538 207 R N -0.324 120.138 120.500 -0.064 0.000 2.075 207 R HA 0.032 4.375 4.340 0.006 0.000 0.232 207 R C 2.748 179.040 176.300 -0.013 0.000 1.126 207 R CA 0.969 57.047 56.100 -0.036 0.000 0.963 207 R CB -0.113 30.177 30.300 -0.017 0.000 0.858 207 R HN 0.129 nan 8.270 nan 0.000 0.435 208 R N 0.073 120.578 120.500 0.009 0.000 2.083 208 R HA -0.094 4.249 4.340 0.006 0.000 0.237 208 R C 2.100 178.451 176.300 0.086 0.000 1.137 208 R CA 1.906 58.034 56.100 0.047 0.000 0.951 208 R CB -0.650 29.685 30.300 0.059 0.000 0.851 208 R HN 0.304 nan 8.270 nan 0.000 0.434 209 A N 0.176 123.046 122.820 0.084 0.000 1.908 209 A HA -0.165 4.158 4.320 0.006 0.000 0.218 209 A C 2.050 179.669 177.584 0.059 0.000 1.181 209 A CA 1.398 53.534 52.037 0.165 0.000 0.627 209 A CB -0.674 18.238 19.000 -0.147 0.000 0.818 209 A HN 0.268 nan 8.150 nan 0.000 0.445 210 L N -0.120 121.059 121.223 -0.075 0.000 2.046 210 L HA -0.155 4.189 4.340 0.006 0.000 0.208 210 L C 2.267 179.131 176.870 -0.010 0.000 1.077 210 L CA 2.341 57.138 54.840 -0.071 0.000 0.747 210 L CB -0.608 41.412 42.059 -0.064 0.000 0.896 210 L HN 0.528 nan 8.230 nan 0.000 0.432 211 E N -1.478 118.732 120.200 0.017 0.000 2.031 211 E HA -0.208 4.146 4.350 0.006 0.000 0.193 211 E C 1.980 178.593 176.600 0.021 0.000 0.994 211 E CA 1.884 58.300 56.400 0.027 0.000 0.800 211 E CB -0.228 29.491 29.700 0.032 0.000 0.752 211 E HN 0.468 nan 8.360 nan 0.000 0.447 212 T N 1.452 116.033 114.554 0.044 0.000 2.699 212 T HA -0.185 4.168 4.350 0.006 0.000 0.268 212 T C 1.719 176.385 174.700 -0.056 0.000 1.036 212 T CA 0.914 63.012 62.100 -0.004 0.000 1.147 212 T CB -0.253 68.617 68.868 0.002 0.000 0.862 212 T HN -0.005 nan 8.240 nan 0.000 0.446 213 L N 1.205 122.436 121.223 0.014 0.000 2.017 213 L HA -0.008 4.335 4.340 0.006 0.000 0.208 213 L C 2.497 179.173 176.870 -0.324 0.000 1.073 213 L CA 1.654 56.375 54.840 -0.198 0.000 0.745 213 L CB -0.688 41.114 42.059 -0.427 0.000 0.894 213 L HN 0.151 nan 8.230 nan 0.000 0.432 214 R N -1.057 119.360 120.500 -0.138 0.000 2.080 214 R HA -0.212 4.131 4.340 0.006 0.000 0.236 214 R C 2.389 178.729 176.300 0.066 0.000 1.137 214 R CA 1.863 58.019 56.100 0.093 0.000 0.943 214 R CB -0.493 29.882 30.300 0.125 0.000 0.846 214 R HN 0.352 nan 8.270 nan 0.000 0.431 215 R N 1.073 121.579 120.500 0.009 0.000 2.070 215 R HA -0.130 4.213 4.340 0.006 0.000 0.233 215 R C 2.330 178.619 176.300 -0.018 0.000 1.137 215 R CA 2.076 58.177 56.100 0.002 0.000 0.945 215 R CB -0.275 30.018 30.300 -0.012 0.000 0.845 215 R HN 0.271 nan 8.270 nan 0.000 0.430 216 V N -1.634 118.221 119.914 -0.099 0.000 2.346 216 V HA 0.118 4.241 4.120 0.006 0.000 0.244 216 V C 2.229 178.296 176.094 -0.045 0.000 1.037 216 V CA 1.720 63.934 62.300 -0.143 0.000 1.029 216 V CB -1.428 30.102 31.823 -0.488 0.000 0.663 216 V HN 0.416 nan 8.190 nan 0.000 0.454 217 G N 0.396 109.181 108.800 -0.025 0.000 2.442 217 G HA2 -0.256 3.707 3.960 0.006 0.000 0.219 217 G HA3 -0.256 3.707 3.960 0.006 0.000 0.219 217 G C 1.094 176.139 174.900 0.242 0.000 1.141 217 G CA 1.240 46.425 45.100 0.143 0.000 0.763 217 G HN 0.583 nan 8.290 nan 0.000 0.554 218 D N 0.475 120.996 120.400 0.202 0.000 2.117 218 D HA 0.005 4.648 4.640 0.006 0.000 0.198 218 D C 2.641 179.011 176.300 0.118 0.000 0.982 218 D CA 1.148 55.252 54.000 0.174 0.000 0.828 218 D CB -0.761 40.127 40.800 0.147 0.000 0.967 218 D HN 0.272 nan 8.370 nan 0.000 0.464 219 G N 0.697 109.549 108.800 0.087 0.000 2.469 219 G HA2 -0.270 3.693 3.960 0.006 0.000 0.219 219 G HA3 -0.270 3.693 3.960 0.006 0.000 0.219 219 G C 1.772 176.733 174.900 0.101 0.000 1.150 219 G CA 1.123 46.267 45.100 0.075 0.000 0.763 219 G HN 0.247 nan 8.290 nan 0.000 0.561 220 V N 0.433 120.418 119.914 0.118 0.000 2.261 220 V HA -0.249 3.874 4.120 0.006 0.000 0.246 220 V C 2.877 178.983 176.094 0.020 0.000 1.047 220 V CA 2.315 64.683 62.300 0.113 0.000 1.015 220 V CB -0.806 31.097 31.823 0.133 0.000 0.642 220 V HN 0.440 nan 8.190 nan 0.000 0.446 221 Q N 0.125 119.956 119.800 0.052 0.000 1.956 221 Q HA -0.158 4.185 4.340 0.006 0.000 0.208 221 Q C 1.066 177.034 176.000 -0.053 0.000 0.998 221 Q CA 1.150 56.953 55.803 0.001 0.000 0.855 221 Q CB -0.250 28.633 28.738 0.241 0.000 0.928 221 Q HN 0.565 nan 8.270 nan 0.000 0.418 222 R N 1.497 122.007 120.500 0.017 0.000 2.638 222 R HA -0.104 4.240 4.340 0.006 0.000 0.268 222 R C 0.267 176.500 176.300 -0.112 0.000 1.006 222 R CA 0.473 56.559 56.100 -0.024 0.000 1.088 222 R CB 0.072 30.375 30.300 0.005 0.000 0.950 222 R HN 0.371 nan 8.270 nan 0.000 0.419 223 N N -0.018 118.566 118.700 -0.193 0.000 2.951 223 N HA -0.202 4.541 4.740 0.006 0.000 0.213 223 N C -0.548 174.484 175.510 -0.796 0.000 0.877 223 N CA 2.046 54.846 53.050 -0.417 0.000 1.042 223 N CB -0.926 37.312 38.487 -0.414 0.000 1.005 223 N HN 0.761 nan 8.380 nan 0.000 0.604 224 H N -0.986 117.905 119.070 -0.299 0.000 2.665 224 H HA 0.319 4.878 4.556 0.005 0.000 0.248 224 H C 1.004 176.009 175.328 -0.539 0.000 1.175 224 H CA -0.315 55.459 56.048 -0.457 0.000 0.952 224 H CB 0.642 30.000 29.762 -0.673 0.000 1.883 224 H HN 0.096 nan 8.280 nan 0.000 0.623 225 E N 0.793 120.847 120.200 -0.244 0.000 2.038 225 E HA -0.146 4.208 4.350 0.006 0.000 0.195 225 E C 1.357 177.929 176.600 -0.045 0.000 1.000 225 E CA 1.877 58.210 56.400 -0.111 0.000 0.803 225 E CB 0.170 29.881 29.700 0.018 0.000 0.750 225 E HN 0.408 nan 8.360 nan 0.000 0.448 226 T N 0.944 115.482 114.554 -0.027 0.000 2.746 226 T HA -0.123 4.230 4.350 0.006 0.000 0.267 226 T C 1.868 176.587 174.700 0.032 0.000 1.039 226 T CA 1.469 63.580 62.100 0.018 0.000 1.142 226 T CB -0.253 68.617 68.868 0.004 0.000 0.866 226 T HN 0.290 nan 8.240 nan 0.000 0.444 227 A N 1.201 124.029 122.820 0.014 0.000 1.877 227 A HA -0.028 4.295 4.320 0.006 0.000 0.216 227 A C 1.978 179.660 177.584 0.164 0.000 1.186 227 A CA 1.294 53.372 52.037 0.069 0.000 0.620 227 A CB -0.901 18.145 19.000 0.077 0.000 0.822 227 A HN 0.395 nan 8.150 nan 0.000 0.443 228 F N 0.421 120.259 119.950 -0.186 0.000 2.102 228 F HA -0.173 4.358 4.527 0.006 0.000 0.298 228 F C 2.690 178.412 175.800 -0.130 0.000 1.105 228 F CA 1.243 59.049 58.000 -0.323 0.000 1.239 228 F CB -1.237 37.154 39.000 -1.015 0.000 0.991 228 F HN 0.369 nan 8.300 nan 0.000 0.474 229 Q N -0.373 119.515 119.800 0.148 0.000 2.077 229 Q HA -0.193 4.151 4.340 0.006 0.000 0.206 229 Q C 2.582 178.707 176.000 0.208 0.000 0.989 229 Q CA 1.669 57.674 55.803 0.336 0.000 0.853 229 Q CB -0.964 27.933 28.738 0.265 0.000 0.907 229 Q HN 0.494 nan 8.270 nan 0.000 0.418 230 G N 0.591 109.471 108.800 0.132 0.000 2.440 230 G HA2 -0.258 3.706 3.960 0.006 0.000 0.218 230 G HA3 -0.258 3.706 3.960 0.006 0.000 0.218 230 G C 1.360 176.301 174.900 0.068 0.000 1.154 230 G CA 1.039 46.186 45.100 0.079 0.000 0.767 230 G HN 0.188 nan 8.290 nan 0.000 0.552 231 M N -0.467 119.173 119.600 0.067 0.000 2.132 231 M HA 0.096 4.579 4.480 0.006 0.000 0.263 231 M C 2.381 178.769 176.300 0.146 0.000 1.065 231 M CA 0.768 56.058 55.300 -0.016 0.000 1.122 231 M CB -0.370 32.037 32.600 -0.323 0.000 1.365 231 M HN 0.240 nan 8.290 nan 0.000 0.411 232 L N 0.622 122.059 121.223 0.355 0.000 2.013 232 L HA -0.211 4.132 4.340 0.006 0.000 0.212 232 L C 2.406 179.353 176.870 0.128 0.000 1.073 232 L CA 1.958 56.993 54.840 0.324 0.000 0.753 232 L CB -0.663 41.566 42.059 0.284 0.000 0.890 232 L HN 0.180 nan 8.230 nan 0.000 0.432 233 R N -0.275 120.279 120.500 0.090 0.000 2.097 233 R HA -0.196 4.147 4.340 0.006 0.000 0.236 233 R C 2.281 178.609 176.300 0.046 0.000 1.135 233 R CA 2.140 58.270 56.100 0.050 0.000 0.934 233 R CB -0.415 29.913 30.300 0.047 0.000 0.846 233 R HN 0.419 nan 8.270 nan 0.000 0.431 234 K N 0.421 120.844 120.400 0.040 0.000 2.152 234 K HA -0.166 4.157 4.320 0.006 0.000 0.206 234 K C 2.135 178.749 176.600 0.023 0.000 1.048 234 K CA 0.980 57.278 56.287 0.018 0.000 0.933 234 K CB -0.173 32.322 32.500 -0.007 0.000 0.721 234 K HN 0.121 nan 8.250 nan 0.000 0.447 235 L N 1.062 122.315 121.223 0.049 0.000 2.109 235 L HA -0.124 4.220 4.340 0.006 0.000 0.207 235 L C -0.055 176.850 176.870 0.058 0.000 1.086 235 L CA 0.999 55.875 54.840 0.060 0.000 0.760 235 L CB -0.169 41.961 42.059 0.118 0.000 0.910 235 L HN 0.274 nan 8.230 nan 0.000 0.437 236 D N -0.057 120.380 120.400 0.061 0.000 2.828 236 D HA -0.278 4.366 4.640 0.006 0.000 0.241 236 D C 0.075 176.411 176.300 0.060 0.000 1.142 236 D CA 0.363 54.397 54.000 0.055 0.000 0.755 236 D CB -0.873 39.951 40.800 0.041 0.000 1.014 236 D HN 0.297 nan 8.370 nan 0.000 0.420 237 I N 1.318 121.932 120.570 0.074 0.000 2.505 237 I HA 0.003 4.176 4.170 0.006 0.000 0.287 237 I C 1.326 177.483 176.117 0.066 0.000 1.104 237 I CA -0.319 61.023 61.300 0.069 0.000 1.387 237 I CB 0.401 38.444 38.000 0.072 0.000 1.404 237 I HN 0.097 nan 8.210 nan 0.000 0.528 238 K N 5.558 125.985 120.400 0.044 0.000 2.116 238 K HA 0.029 4.352 4.320 0.006 0.000 0.203 238 K C 0.071 176.681 176.600 0.017 0.000 1.052 238 K CA 0.784 57.090 56.287 0.032 0.000 0.952 238 K CB -0.388 32.126 32.500 0.023 0.000 0.729 238 K HN 0.860 nan 8.250 nan 0.000 0.446 239 N N -1.916 116.793 118.700 0.014 0.000 3.106 239 N HA -0.006 4.738 4.740 0.006 0.000 0.253 239 N C 0.183 175.692 175.510 -0.001 0.000 1.506 239 N CA -0.577 52.472 53.050 -0.002 0.000 0.876 239 N CB 0.553 39.037 38.487 -0.004 0.000 1.452 239 N HN -0.107 nan 8.380 nan 0.000 0.542 240 E N -1.386 118.807 120.200 -0.011 0.000 2.267 240 E HA -0.194 4.160 4.350 0.006 0.000 0.197 240 E C -0.214 176.388 176.600 0.003 0.000 0.998 240 E CA 1.429 57.823 56.400 -0.010 0.000 0.830 240 E CB -0.319 29.371 29.700 -0.016 0.000 0.751 240 E HN 0.517 nan 8.360 nan 0.000 0.491 241 D N 0.531 120.936 120.400 0.008 0.000 2.398 241 D HA -0.010 4.633 4.640 0.006 0.000 0.210 241 D C -0.207 176.105 176.300 0.020 0.000 1.094 241 D CA 0.152 54.161 54.000 0.015 0.000 0.839 241 D CB 0.159 40.967 40.800 0.012 0.000 0.963 241 D HN 0.050 nan 8.370 nan 0.000 0.506 242 D N 1.249 121.661 120.400 0.021 0.000 2.608 242 D HA 0.011 4.655 4.640 0.006 0.000 0.224 242 D C 1.302 177.624 176.300 0.036 0.000 1.123 242 D CA -0.094 53.922 54.000 0.028 0.000 1.030 242 D CB 0.216 41.033 40.800 0.028 0.000 1.093 242 D HN -0.052 nan 8.370 nan 0.000 0.497 243 V N -0.391 119.546 119.914 0.038 0.000 3.605 243 V HA 0.214 4.337 4.120 0.006 0.000 0.284 243 V C 1.846 177.970 176.094 0.050 0.000 1.386 243 V CA -0.054 62.274 62.300 0.047 0.000 1.053 243 V CB -0.063 31.789 31.823 0.048 0.000 0.857 243 V HN 0.053 nan 8.190 nan 0.000 0.436 244 K N 1.166 121.591 120.400 0.042 0.000 2.097 244 K HA -0.090 4.233 4.320 0.006 0.000 0.206 244 K C 2.431 179.056 176.600 0.041 0.000 1.049 244 K CA 1.741 58.051 56.287 0.039 0.000 0.933 244 K CB -0.277 32.242 32.500 0.032 0.000 0.717 244 K HN 0.472 nan 8.250 nan 0.000 0.442 245 S N 0.874 116.599 115.700 0.041 0.000 2.368 245 S HA -0.078 4.395 4.470 0.006 0.000 0.224 245 S C 1.804 176.430 174.600 0.043 0.000 1.029 245 S CA 0.773 58.996 58.200 0.039 0.000 0.988 245 S CB -0.130 63.094 63.200 0.040 0.000 0.838 245 S HN 0.184 nan 8.310 nan 0.000 0.462 246 L N 1.483 122.743 121.223 0.061 0.000 2.046 246 L HA -0.022 4.322 4.340 0.006 0.000 0.208 246 L C 2.286 179.193 176.870 0.062 0.000 1.077 246 L CA 1.856 56.743 54.840 0.078 0.000 0.747 246 L CB -0.918 41.206 42.059 0.109 0.000 0.896 246 L HN 0.202 nan 8.230 nan 0.000 0.432 247 S N -0.315 115.422 115.700 0.063 0.000 2.359 247 S HA -0.213 4.261 4.470 0.006 0.000 0.224 247 S C 1.994 176.628 174.600 0.057 0.000 1.035 247 S CA 1.520 59.759 58.200 0.064 0.000 1.018 247 S CB -0.440 62.797 63.200 0.062 0.000 0.876 247 S HN 0.452 nan 8.310 nan 0.000 0.448 248 R N 0.479 121.008 120.500 0.049 0.000 2.091 248 R HA -0.069 4.274 4.340 0.006 0.000 0.238 248 R C 2.262 178.600 176.300 0.063 0.000 1.136 248 R CA 1.425 57.557 56.100 0.054 0.000 0.959 248 R CB -0.715 29.615 30.300 0.049 0.000 0.856 248 R HN 0.295 nan 8.270 nan 0.000 0.437 249 V N 1.184 121.112 119.914 0.023 0.000 2.358 249 V HA -0.237 3.886 4.120 0.006 0.000 0.246 249 V C 2.360 178.429 176.094 -0.041 0.000 1.047 249 V CA 1.701 63.985 62.300 -0.026 0.000 1.035 249 V CB -0.407 31.358 31.823 -0.097 0.000 0.658 249 V HN 0.308 nan 8.190 nan 0.000 0.452 250 M N -0.662 118.917 119.600 -0.035 0.000 2.117 250 M HA -0.152 4.332 4.480 0.006 0.000 0.262 250 M C 2.223 178.514 176.300 -0.015 0.000 1.065 250 M CA 1.764 57.022 55.300 -0.070 0.000 1.114 250 M CB -0.452 32.161 32.600 0.023 0.000 1.361 250 M HN 0.246 nan 8.290 nan 0.000 0.408 251 I N -0.641 119.973 120.570 0.073 0.000 2.179 251 I HA -0.306 3.867 4.170 0.006 0.000 0.242 251 I C 2.300 178.464 176.117 0.079 0.000 1.088 251 I CA 1.925 63.292 61.300 0.111 0.000 1.357 251 I CB -1.562 36.483 38.000 0.075 0.000 1.051 251 I HN 0.412 nan 8.210 nan 0.000 0.409 252 H N 0.635 119.680 119.070 -0.042 0.000 2.319 252 H HA -0.147 4.412 4.556 0.005 0.000 0.297 252 H C 2.357 177.613 175.328 -0.120 0.000 1.097 252 H CA 1.950 57.959 56.048 -0.065 0.000 1.285 252 H CB 0.223 29.942 29.762 -0.072 0.000 1.368 252 H HN 0.012 nan 8.280 nan 0.000 0.495 253 V N 0.101 119.988 119.914 -0.045 0.000 2.282 253 V HA -0.297 3.827 4.120 0.006 0.000 0.249 253 V C 1.781 177.706 176.094 -0.282 0.000 1.057 253 V CA 1.971 64.108 62.300 -0.272 0.000 1.032 253 V CB -0.567 30.913 31.823 -0.571 0.000 0.645 253 V HN 0.406 nan 8.190 nan 0.000 0.447 254 F N 0.658 120.576 119.950 -0.054 0.000 2.780 254 F HA 0.024 4.555 4.527 0.007 0.000 0.299 254 F C 2.467 178.204 175.800 -0.105 0.000 1.146 254 F CA 0.703 58.638 58.000 -0.109 0.000 1.428 254 F CB -0.850 38.066 39.000 -0.140 0.000 1.115 254 F HN 0.247 nan 8.300 nan 0.000 0.583 255 S N -0.363 115.368 115.700 0.053 0.000 2.547 255 S HA -0.164 4.309 4.470 0.006 0.000 0.235 255 S C 1.473 176.054 174.600 -0.032 0.000 0.980 255 S CA 1.030 59.214 58.200 -0.026 0.000 0.941 255 S CB -0.650 62.466 63.200 -0.140 0.000 0.763 255 S HN 0.494 nan 8.310 nan 0.000 0.532 256 D N 0.705 121.099 120.400 -0.010 0.000 2.363 256 D HA 0.165 4.809 4.640 0.006 0.000 0.220 256 D C 1.500 177.787 176.300 -0.021 0.000 0.994 256 D CA 0.719 54.710 54.000 -0.016 0.000 0.890 256 D CB -0.932 39.862 40.800 -0.010 0.000 0.906 256 D HN 0.592 nan 8.370 nan 0.000 0.530 257 G N -0.566 108.222 108.800 -0.021 0.000 2.176 257 G HA2 -0.248 3.716 3.960 0.006 0.000 0.253 257 G HA3 -0.248 3.716 3.960 0.006 0.000 0.253 257 G C 0.083 174.941 174.900 -0.070 0.000 0.979 257 G CA 0.220 45.291 45.100 -0.048 0.000 0.641 257 G HN 0.398 nan 8.290 nan 0.000 0.530 258 V N 1.962 121.845 119.914 -0.050 0.000 2.432 258 V HA 0.624 4.747 4.120 0.006 0.000 0.275 258 V C 0.443 176.457 176.094 -0.134 0.000 1.043 258 V CA 0.497 62.752 62.300 -0.075 0.000 0.925 258 V CB 1.476 33.275 31.823 -0.040 0.000 0.985 258 V HN 0.375 nan 8.190 nan 0.000 0.466 259 T N 5.083 119.452 114.554 -0.310 0.000 2.841 259 T HA 0.690 5.044 4.350 0.006 0.000 0.285 259 T C -0.579 173.765 174.700 -0.594 0.000 0.991 259 T CA -0.841 60.858 62.100 -0.668 0.000 0.966 259 T CB 1.462 69.482 68.868 -1.413 0.000 0.962 259 T HN 0.893 nan 8.240 nan 0.000 0.438 260 N N 0.186 118.564 118.700 -0.536 0.000 2.823 260 N HA 0.294 5.038 4.740 0.006 0.000 0.251 260 N C -0.543 174.817 175.510 -0.250 0.000 1.392 260 N CA -1.237 51.620 53.050 -0.321 0.000 0.864 260 N CB 0.353 38.763 38.487 -0.129 0.000 1.481 260 N HN 0.567 nan 8.380 nan 0.000 0.508 261 W N -0.345 120.873 121.300 -0.138 0.000 2.518 261 W HA 0.254 4.917 4.660 0.006 0.000 0.273 261 W C 2.138 178.848 176.519 0.318 0.000 1.247 261 W CA 0.673 58.061 57.345 0.072 0.000 1.288 261 W CB 0.002 29.344 29.460 -0.196 0.000 1.107 261 W HN 0.834 nan 8.180 nan 0.000 0.586 262 G N 0.669 109.719 108.800 0.416 0.000 2.418 262 G HA2 -0.252 3.711 3.960 0.006 0.000 0.217 262 G HA3 -0.252 3.711 3.960 0.006 0.000 0.217 262 G C 1.502 176.597 174.900 0.325 0.000 1.158 262 G CA 0.811 46.198 45.100 0.478 0.000 0.771 262 G HN 0.173 nan 8.290 nan 0.000 0.545 263 R N -0.267 120.353 120.500 0.199 0.000 2.081 263 R HA 0.092 4.435 4.340 0.006 0.000 0.235 263 R C 2.589 179.006 176.300 0.196 0.000 1.131 263 R CA 1.013 57.187 56.100 0.122 0.000 0.960 263 R CB -0.326 30.002 30.300 0.047 0.000 0.856 263 R HN 0.382 nan 8.270 nan 0.000 0.436 264 I N -0.269 120.475 120.570 0.291 0.000 2.252 264 I HA -0.239 3.935 4.170 0.006 0.000 0.245 264 I C 2.358 178.700 176.117 0.376 0.000 1.102 264 I CA 0.920 62.421 61.300 0.335 0.000 1.385 264 I CB -0.212 37.970 38.000 0.304 0.000 1.064 264 I HN 0.042 nan 8.210 nan 0.000 0.414 265 V N 0.585 120.793 119.914 0.489 0.000 2.515 265 V HA -0.262 3.861 4.120 0.006 0.000 0.250 265 V C 2.435 178.708 176.094 0.298 0.000 1.058 265 V CA 2.544 65.089 62.300 0.408 0.000 1.064 265 V CB -0.383 31.642 31.823 0.337 0.000 0.675 265 V HN 0.483 nan 8.190 nan 0.000 0.461 266 T N 0.760 115.478 114.554 0.273 0.000 2.708 266 T HA -0.146 4.207 4.350 0.006 0.000 0.266 266 T C 1.845 176.678 174.700 0.222 0.000 1.037 266 T CA 1.861 64.111 62.100 0.251 0.000 1.146 266 T CB -0.300 68.668 68.868 0.165 0.000 0.865 266 T HN 0.376 nan 8.240 nan 0.000 0.435 267 L N 0.334 121.653 121.223 0.159 0.000 2.043 267 L HA -0.114 4.229 4.340 0.006 0.000 0.212 267 L C 2.508 179.505 176.870 0.211 0.000 1.075 267 L CA 1.562 56.486 54.840 0.140 0.000 0.752 267 L CB -0.733 41.404 42.059 0.129 0.000 0.891 267 L HN 0.317 nan 8.230 nan 0.000 0.432 268 I N -0.901 119.816 120.570 0.245 0.000 2.286 268 I HA -0.210 3.964 4.170 0.006 0.000 0.245 268 I C 2.629 178.947 176.117 0.336 0.000 1.104 268 I CA 0.916 62.378 61.300 0.269 0.000 1.397 268 I CB -0.262 37.894 38.000 0.259 0.000 1.072 268 I HN 0.150 nan 8.210 nan 0.000 0.417 269 S N 0.992 116.917 115.700 0.375 0.000 2.368 269 S HA -0.204 4.270 4.470 0.006 0.000 0.225 269 S C 1.906 176.746 174.600 0.400 0.000 1.030 269 S CA 1.417 59.901 58.200 0.473 0.000 0.999 269 S CB -0.520 62.982 63.200 0.504 0.000 0.844 269 S HN 0.389 nan 8.310 nan 0.000 0.459 270 F N 2.713 122.658 119.950 -0.008 0.000 2.171 270 F HA -0.017 4.512 4.527 0.003 0.000 0.300 270 F C 2.267 178.021 175.800 -0.077 0.000 1.090 270 F CA 1.024 58.747 58.000 -0.462 0.000 1.293 270 F CB -1.015 37.556 39.000 -0.713 0.000 1.013 270 F HN 0.216 nan 8.300 nan 0.000 0.486 271 G N -0.313 108.507 108.800 0.035 0.000 2.442 271 G HA2 -0.268 3.696 3.960 0.006 0.000 0.219 271 G HA3 -0.268 3.696 3.960 0.006 0.000 0.219 271 G C 1.807 176.675 174.900 -0.054 0.000 1.141 271 G CA 0.866 45.960 45.100 -0.011 0.000 0.763 271 G HN 0.593 nan 8.290 nan 0.000 0.554 272 A N -0.026 122.810 122.820 0.027 0.000 1.968 272 A HA 0.225 4.548 4.320 0.006 0.000 0.217 272 A C 2.105 179.674 177.584 -0.026 0.000 1.169 272 A CA 1.268 53.273 52.037 -0.053 0.000 0.638 272 A CB -0.417 18.510 19.000 -0.122 0.000 0.812 272 A HN 0.367 nan 8.150 nan 0.000 0.446 273 F N 0.993 120.865 119.950 -0.129 0.000 2.075 273 F HA -0.172 4.357 4.527 0.004 0.000 0.297 273 F C 2.236 177.899 175.800 -0.228 0.000 1.113 273 F CA 2.122 60.050 58.000 -0.120 0.000 1.218 273 F CB -0.395 38.568 39.000 -0.062 0.000 0.984 273 F HN 0.027 nan 8.300 nan 0.000 0.472 274 V N 0.898 120.608 119.914 -0.339 0.000 2.324 274 V HA -0.378 3.745 4.120 0.006 0.000 0.250 274 V C 2.762 178.744 176.094 -0.188 0.000 1.060 274 V CA 1.949 64.051 62.300 -0.329 0.000 1.042 274 V CB -1.853 29.734 31.823 -0.393 0.000 0.650 274 V HN 0.522 nan 8.190 nan 0.000 0.450 275 A N -0.210 122.513 122.820 -0.162 0.000 1.908 275 A HA -0.275 4.048 4.320 0.006 0.000 0.218 275 A C 2.287 179.789 177.584 -0.138 0.000 1.181 275 A CA 2.244 54.206 52.037 -0.125 0.000 0.627 275 A CB -0.478 18.454 19.000 -0.113 0.000 0.818 275 A HN 0.559 nan 8.150 nan 0.000 0.445 276 K N -1.501 118.799 120.400 -0.167 0.000 2.057 276 K HA -0.170 4.153 4.320 0.006 0.000 0.207 276 K C 2.067 178.565 176.600 -0.170 0.000 1.049 276 K CA 1.627 57.814 56.287 -0.167 0.000 0.931 276 K CB -0.319 32.074 32.500 -0.178 0.000 0.714 276 K HN 0.733 nan 8.250 nan 0.000 0.440 277 H N 0.583 119.459 119.070 -0.323 0.000 2.389 277 H HA 0.023 4.581 4.556 0.004 0.000 0.299 277 H C 1.658 176.883 175.328 -0.172 0.000 1.081 277 H CA 1.302 57.184 56.048 -0.276 0.000 1.345 277 H CB -0.016 29.537 29.762 -0.349 0.000 1.393 277 H HN 0.045 nan 8.280 nan 0.000 0.520 278 L N 0.058 121.167 121.223 -0.189 0.000 2.046 278 L HA -0.159 4.184 4.340 0.006 0.000 0.208 278 L C 2.375 179.135 176.870 -0.183 0.000 1.077 278 L CA 1.417 56.146 54.840 -0.185 0.000 0.747 278 L CB -0.281 41.717 42.059 -0.101 0.000 0.896 278 L HN 0.291 nan 8.230 nan 0.000 0.432 279 K N -0.761 119.545 120.400 -0.155 0.000 2.228 279 K HA -0.042 4.281 4.320 0.006 0.000 0.202 279 K C 1.933 178.452 176.600 -0.135 0.000 1.051 279 K CA 1.256 57.468 56.287 -0.125 0.000 0.960 279 K CB -0.007 32.432 32.500 -0.100 0.000 0.743 279 K HN 0.309 nan 8.250 nan 0.000 0.458 280 T N 1.752 116.201 114.554 -0.175 0.000 3.023 280 T HA -0.021 4.332 4.350 0.006 0.000 0.266 280 T C 1.749 176.336 174.700 -0.189 0.000 1.093 280 T CA 0.759 62.761 62.100 -0.163 0.000 1.129 280 T CB -0.067 68.711 68.868 -0.149 0.000 0.899 280 T HN 0.383 nan 8.240 nan 0.000 0.491 281 I N -2.600 117.812 120.570 -0.263 0.000 3.956 281 I HA 0.433 4.606 4.170 0.006 0.000 0.333 281 I C -0.404 175.627 176.117 -0.144 0.000 1.302 281 I CA -0.203 60.964 61.300 -0.223 0.000 1.122 281 I CB 0.423 38.233 38.000 -0.318 0.000 1.013 281 I HN -0.117 nan 8.210 nan 0.000 0.405 282 N N 1.941 120.566 118.700 -0.126 0.000 3.547 282 N HA 0.037 4.780 4.740 0.006 0.000 0.203 282 N C 0.063 175.527 175.510 -0.077 0.000 1.410 282 N CA -0.200 52.798 53.050 -0.086 0.000 0.811 282 N CB 0.936 39.378 38.487 -0.075 0.000 1.665 282 N HN 0.126 nan 8.380 nan 0.000 0.686 283 Q N -0.078 119.682 119.800 -0.066 0.000 2.368 283 Q HA -0.069 4.274 4.340 0.006 0.000 0.210 283 Q C -0.095 175.875 176.000 -0.050 0.000 0.982 283 Q CA 1.113 56.880 55.803 -0.059 0.000 0.884 283 Q CB 0.388 29.097 28.738 -0.049 0.000 0.933 283 Q HN 0.458 nan 8.270 nan 0.000 0.460 284 E N 0.164 120.337 120.200 -0.045 0.000 2.815 284 E HA 0.163 4.516 4.350 0.006 0.000 0.211 284 E C -0.583 175.994 176.600 -0.037 0.000 1.004 284 E CA -0.192 56.186 56.400 -0.037 0.000 1.173 284 E CB 0.576 30.258 29.700 -0.029 0.000 1.163 284 E HN -0.023 nan 8.360 nan 0.000 0.449 285 S N 0.741 116.413 115.700 -0.047 0.000 2.537 285 S HA -0.002 4.472 4.470 0.006 0.000 0.286 285 S C 0.281 174.858 174.600 -0.038 0.000 1.299 285 S CA -0.139 58.034 58.200 -0.046 0.000 1.067 285 S CB 0.311 63.474 63.200 -0.061 0.000 0.864 285 S HN 0.359 nan 8.310 nan 0.000 0.494 286 C N 5.172 124.455 119.300 -0.027 0.000 2.585 286 C HA 0.267 4.730 4.460 0.006 0.000 0.406 286 C C 1.868 176.845 174.990 -0.022 0.000 1.312 286 C CA -0.731 58.274 59.018 -0.021 0.000 1.924 286 C CB -1.540 26.194 27.740 -0.010 0.000 2.578 286 C HN 0.889 nan 8.230 nan 0.000 0.580 287 I N 2.341 122.897 120.570 -0.025 0.000 3.291 287 I HA 0.097 4.270 4.170 0.006 0.000 0.279 287 I C 1.826 177.939 176.117 -0.006 0.000 1.294 287 I CA 1.087 62.373 61.300 -0.024 0.000 1.428 287 I CB -0.617 37.361 38.000 -0.037 0.000 1.070 287 I HN 0.709 nan 8.210 nan 0.000 0.478 288 E N 2.087 122.288 120.200 0.002 0.000 2.047 288 E HA -0.091 4.262 4.350 0.006 0.000 0.191 288 E C -0.330 176.288 176.600 0.030 0.000 0.987 288 E CA 1.530 57.940 56.400 0.017 0.000 0.799 288 E CB -1.229 28.483 29.700 0.019 0.000 0.752 288 E HN 0.359 nan 8.360 nan 0.000 0.449 289 P HA -0.140 nan 4.420 nan 0.000 0.218 289 P C 1.334 178.659 177.300 0.042 0.000 1.148 289 P CA 0.867 63.988 63.100 0.036 0.000 0.822 289 P CB -0.004 31.712 31.700 0.026 0.000 0.784 290 L N -0.330 120.911 121.223 0.030 0.000 2.027 290 L HA -0.035 4.308 4.340 0.006 0.000 0.206 290 L C 2.258 179.157 176.870 0.048 0.000 1.074 290 L CA 1.951 56.811 54.840 0.034 0.000 0.745 290 L CB -1.445 40.620 42.059 0.010 0.000 0.898 290 L HN -0.125 nan 8.230 nan 0.000 0.433 291 A N -1.005 121.840 122.820 0.041 0.000 1.972 291 A HA -0.210 4.113 4.320 0.006 0.000 0.219 291 A C 2.172 179.789 177.584 0.055 0.000 1.169 291 A CA 1.775 53.840 52.037 0.048 0.000 0.635 291 A CB -0.561 18.457 19.000 0.031 0.000 0.810 291 A HN 0.608 nan 8.150 nan 0.000 0.446 292 E N 0.085 120.327 120.200 0.069 0.000 2.107 292 E HA -0.129 4.224 4.350 0.006 0.000 0.191 292 E C 2.389 179.064 176.600 0.124 0.000 0.982 292 E CA 1.300 57.766 56.400 0.110 0.000 0.809 292 E CB -0.119 29.653 29.700 0.120 0.000 0.756 292 E HN 0.809 nan 8.360 nan 0.000 0.459 293 S N 0.621 116.380 115.700 0.098 0.000 2.383 293 S HA -0.105 4.368 4.470 0.006 0.000 0.227 293 S C 2.042 176.707 174.600 0.109 0.000 1.026 293 S CA 0.593 58.853 58.200 0.100 0.000 0.981 293 S CB -0.352 62.897 63.200 0.083 0.000 0.818 293 S HN 0.144 nan 8.310 nan 0.000 0.472 294 I N 1.880 122.513 120.570 0.105 0.000 2.193 294 I HA -0.140 4.034 4.170 0.006 0.000 0.240 294 I C 2.801 178.985 176.117 0.113 0.000 1.084 294 I CA 1.519 62.890 61.300 0.119 0.000 1.365 294 I CB -0.969 37.105 38.000 0.124 0.000 1.064 294 I HN 0.300 nan 8.210 nan 0.000 0.410 295 T N 0.277 114.877 114.554 0.078 0.000 2.720 295 T HA -0.196 4.157 4.350 0.006 0.000 0.268 295 T C 1.461 176.211 174.700 0.083 0.000 1.037 295 T CA 1.703 63.809 62.100 0.010 0.000 1.144 295 T CB -0.364 68.394 68.868 -0.183 0.000 0.864 295 T HN 0.297 nan 8.240 nan 0.000 0.444 296 D N 0.779 121.292 120.400 0.188 0.000 2.078 296 D HA -0.065 4.578 4.640 0.006 0.000 0.193 296 D C 2.339 178.730 176.300 0.152 0.000 0.990 296 D CA 0.709 54.859 54.000 0.249 0.000 0.827 296 D CB -0.838 40.085 40.800 0.206 0.000 0.975 296 D HN 0.163 nan 8.370 nan 0.000 0.451 297 V N 0.905 120.895 119.914 0.126 0.000 2.282 297 V HA -0.242 3.882 4.120 0.006 0.000 0.249 297 V C 2.562 178.693 176.094 0.063 0.000 1.057 297 V CA 1.394 63.761 62.300 0.113 0.000 1.032 297 V CB -0.478 31.441 31.823 0.158 0.000 0.645 297 V HN 0.148 nan 8.190 nan 0.000 0.447 298 L N -0.741 120.520 121.223 0.064 0.000 2.005 298 L HA -0.108 4.235 4.340 0.006 0.000 0.207 298 L C 2.286 179.125 176.870 -0.051 0.000 1.072 298 L CA 1.606 56.431 54.840 -0.026 0.000 0.744 298 L CB -0.118 41.962 42.059 0.034 0.000 0.895 298 L HN 0.136 nan 8.230 nan 0.000 0.433 299 V N -0.469 119.468 119.914 0.037 0.000 2.407 299 V HA -0.149 3.975 4.120 0.006 0.000 0.245 299 V C 2.571 178.712 176.094 0.078 0.000 1.041 299 V CA 1.560 63.905 62.300 0.076 0.000 1.040 299 V CB -0.641 31.281 31.823 0.165 0.000 0.671 299 V HN 0.389 nan 8.190 nan 0.000 0.455 300 R N 0.613 121.168 120.500 0.092 0.000 2.073 300 R HA -0.111 4.232 4.340 0.006 0.000 0.229 300 R C 2.465 178.763 176.300 -0.002 0.000 1.120 300 R CA 1.925 58.057 56.100 0.053 0.000 0.967 300 R CB -0.615 29.718 30.300 0.056 0.000 0.862 300 R HN 0.676 nan 8.270 nan 0.000 0.436 301 T N -1.489 113.043 114.554 -0.038 0.000 3.051 301 T HA 0.105 4.458 4.350 0.006 0.000 0.255 301 T C 1.334 175.922 174.700 -0.186 0.000 1.085 301 T CA 0.381 62.424 62.100 -0.094 0.000 1.109 301 T CB 0.354 69.178 68.868 -0.073 0.000 0.921 301 T HN -0.099 nan 8.240 nan 0.000 0.488 302 K N 0.781 121.053 120.400 -0.212 0.000 2.506 302 K HA 0.370 4.693 4.320 0.006 0.000 0.204 302 K C 1.615 178.186 176.600 -0.049 0.000 1.045 302 K CA -0.228 55.925 56.287 -0.223 0.000 1.074 302 K CB 0.427 32.646 32.500 -0.469 0.000 0.842 302 K HN 0.372 nan 8.250 nan 0.000 0.514 303 R N 1.822 122.307 120.500 -0.025 0.000 2.168 303 R HA -0.220 4.123 4.340 0.006 0.000 0.242 303 R C 0.930 177.244 176.300 0.023 0.000 1.123 303 R CA 2.546 58.654 56.100 0.013 0.000 0.928 303 R CB -0.017 30.296 30.300 0.022 0.000 0.873 303 R HN 0.007 nan 8.270 nan 0.000 0.434 304 D N -1.275 119.140 120.400 0.025 0.000 2.224 304 D HA -0.134 4.510 4.640 0.006 0.000 0.205 304 D C 1.385 177.698 176.300 0.023 0.000 0.965 304 D CA 0.916 54.926 54.000 0.017 0.000 0.852 304 D CB -0.345 40.463 40.800 0.013 0.000 0.947 304 D HN 0.423 nan 8.370 nan 0.000 0.494 305 W N 1.539 122.750 121.300 -0.148 0.000 2.378 305 W HA -0.103 4.561 4.660 0.007 0.000 0.313 305 W C 1.966 178.370 176.519 -0.190 0.000 1.197 305 W CA 1.095 58.328 57.345 -0.187 0.000 1.304 305 W CB -0.439 28.858 29.460 -0.272 0.000 1.148 305 W HN -0.123 nan 8.180 nan 0.000 0.494 306 L N -0.079 121.156 121.223 0.021 0.000 2.013 306 L HA -0.310 4.034 4.340 0.006 0.000 0.212 306 L C 2.269 179.053 176.870 -0.143 0.000 1.073 306 L CA 1.631 56.399 54.840 -0.121 0.000 0.753 306 L CB -1.460 40.578 42.059 -0.035 0.000 0.890 306 L HN -0.101 nan 8.230 nan 0.000 0.432 307 V N -0.298 119.567 119.914 -0.082 0.000 2.407 307 V HA -0.295 3.828 4.120 0.006 0.000 0.248 307 V C 2.549 178.583 176.094 -0.100 0.000 1.055 307 V CA 1.744 64.010 62.300 -0.057 0.000 1.049 307 V CB -0.532 31.278 31.823 -0.022 0.000 0.662 307 V HN 0.417 nan 8.190 nan 0.000 0.455 308 K N -0.288 120.013 120.400 -0.166 0.000 2.097 308 K HA -0.158 4.165 4.320 0.006 0.000 0.205 308 K C 2.044 178.500 176.600 -0.239 0.000 1.050 308 K CA 0.961 57.133 56.287 -0.191 0.000 0.938 308 K CB -0.022 32.347 32.500 -0.218 0.000 0.718 308 K HN 0.372 nan 8.250 nan 0.000 0.442 309 Q N 0.504 120.081 119.800 -0.372 0.000 2.541 309 Q HA -0.087 4.256 4.340 0.006 0.000 0.215 309 Q C -0.028 175.923 176.000 -0.081 0.000 0.977 309 Q CA 0.403 56.044 55.803 -0.271 0.000 0.934 309 Q CB -0.315 28.229 28.738 -0.324 0.000 0.988 309 Q HN 0.268 nan 8.270 nan 0.000 0.521 310 R N -0.324 120.134 120.500 -0.069 0.000 3.422 310 R HA -0.256 4.087 4.340 0.006 0.000 0.267 310 R C 0.756 177.080 176.300 0.040 0.000 1.074 310 R CA 0.291 56.386 56.100 -0.008 0.000 0.718 310 R CB -1.664 28.638 30.300 0.003 0.000 1.157 310 R HN 0.559 nan 8.270 nan 0.000 0.440 311 G N -0.538 108.276 108.800 0.023 0.000 2.591 311 G HA2 -0.411 3.552 3.960 0.006 0.000 0.298 311 G HA3 -0.411 3.552 3.960 0.006 0.000 0.298 311 G C 0.441 175.372 174.900 0.051 0.000 1.195 311 G CA 0.508 45.625 45.100 0.029 0.000 0.989 311 G HN 0.406 nan 8.290 nan 0.000 0.551 312 W N 0.771 122.154 121.300 0.138 0.000 2.595 312 W HA 0.247 4.910 4.660 0.005 0.000 0.257 312 W C 2.241 178.797 176.519 0.062 0.000 1.267 312 W CA 0.907 58.304 57.345 0.087 0.000 1.300 312 W CB -0.180 29.303 29.460 0.038 0.000 1.120 312 W HN 0.628 nan 8.180 nan 0.000 0.618 313 D N -0.543 119.986 120.400 0.215 0.000 2.144 313 D HA -0.138 4.505 4.640 0.006 0.000 0.199 313 D C 2.456 178.767 176.300 0.019 0.000 0.984 313 D CA 1.859 55.922 54.000 0.104 0.000 0.834 313 D CB -0.515 40.326 40.800 0.067 0.000 0.955 313 D HN 0.064 nan 8.370 nan 0.000 0.465 314 G N -0.701 108.103 108.800 0.008 0.000 2.402 314 G HA2 -0.255 3.709 3.960 0.006 0.000 0.216 314 G HA3 -0.255 3.709 3.960 0.006 0.000 0.216 314 G C 1.474 176.111 174.900 -0.439 0.000 1.162 314 G CA 0.578 45.663 45.100 -0.025 0.000 0.777 314 G HN 0.364 nan 8.290 nan 0.000 0.539 315 F N 1.478 120.757 119.950 -1.119 0.000 2.069 315 F HA -0.130 4.400 4.527 0.005 0.000 0.298 315 F C 2.688 178.312 175.800 -0.293 0.000 1.113 315 F CA 1.708 58.881 58.000 -1.379 0.000 1.214 315 F CB -0.436 37.885 39.000 -1.131 0.000 0.978 315 F HN 0.001 nan 8.300 nan 0.000 0.474 316 V N 0.604 120.478 119.914 -0.067 0.000 2.332 316 V HA -0.270 3.854 4.120 0.006 0.000 0.248 316 V C 2.448 178.508 176.094 -0.057 0.000 1.055 316 V CA 2.197 64.481 62.300 -0.026 0.000 1.038 316 V CB -0.674 31.205 31.823 0.094 0.000 0.651 316 V HN 0.326 nan 8.190 nan 0.000 0.450 317 E N -0.683 119.468 120.200 -0.083 0.000 2.072 317 E HA -0.162 4.191 4.350 0.006 0.000 0.190 317 E C 1.981 178.543 176.600 -0.064 0.000 0.982 317 E CA 1.043 57.405 56.400 -0.064 0.000 0.803 317 E CB -0.441 29.226 29.700 -0.056 0.000 0.755 317 E HN 0.594 nan 8.360 nan 0.000 0.453 318 F N 0.600 120.363 119.950 -0.313 0.000 2.095 318 F HA -0.194 4.337 4.527 0.006 0.000 0.298 318 F C 1.665 177.158 175.800 -0.512 0.000 1.104 318 F CA 1.380 59.114 58.000 -0.443 0.000 1.232 318 F CB -0.237 38.362 39.000 -0.668 0.000 0.987 318 F HN -0.083 nan 8.300 nan 0.000 0.475 319 F N -1.435 118.387 119.950 -0.214 0.000 2.692 319 F HA 0.097 4.628 4.527 0.005 0.000 0.303 319 F C 0.365 176.059 175.800 -0.176 0.000 1.114 319 F CA -0.190 57.662 58.000 -0.247 0.000 1.361 319 F CB -0.870 37.931 39.000 -0.332 0.000 1.063 319 F HN -0.118 nan 8.300 nan 0.000 0.550 320 H N 1.371 120.373 119.070 -0.114 0.000 2.878 320 H HA 0.396 4.955 4.556 0.005 0.000 0.290 320 H C -0.434 174.845 175.328 -0.081 0.000 1.065 320 H CA -0.724 55.277 56.048 -0.079 0.000 1.477 320 H CB 0.580 30.294 29.762 -0.081 0.000 1.484 320 H HN -0.001 nan 8.280 nan 0.000 0.504 321 V N 2.780 122.354 119.914 -0.567 0.000 2.715 321 V HA 0.566 4.689 4.120 0.006 0.000 0.310 321 V C -0.127 175.687 176.094 -0.467 0.000 1.054 321 V CA -0.983 61.077 62.300 -0.399 0.000 0.928 321 V CB 2.092 33.799 31.823 -0.194 0.000 1.007 321 V HN 0.672 nan 8.190 nan 0.000 0.437 322 E N 0.000 120.039 120.200 -0.268 0.000 2.725 322 E HA 0.000 4.353 4.350 0.006 0.000 0.291 322 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 322 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440