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 2w4n_1_B DATA FIRST_RESID 181 DATA SEQUENCE TLLTFFATDA RLDPAEQDRL FRRVMDRTFN AVSIDTDTST SDTAVLFANG DATA SEQUENCE LAGEVDAGEF EEALHTAALA LVKDIASDGE GAAKLIEVQV TGARDDAQAK DATA SEQUENCE RVGKTVVNSP LVKTAVHGCD PNWGRVAMAI GKCSDDTDID QERVTIRFGE DATA SEQUENCE VEVYPPXXXX XXXDDALRAA VAEHLRGDEV VIGIDLAIAD GAFTVYGCDL DATA SEQUENCE TEGYVRLNSE YTT 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.707 174.700 0.012 0.000 1.109 181 T CA 0.000 62.111 62.100 0.019 0.000 1.349 181 T CB 0.000 68.879 68.868 0.019 0.000 0.612 182 L N 4.353 125.577 121.223 0.002 0.000 2.281 182 L HA 0.591 4.932 4.340 0.000 0.000 0.285 182 L C -1.011 175.794 176.870 -0.108 0.000 1.074 182 L CA -0.551 54.269 54.840 -0.032 0.000 0.817 182 L CB 0.261 42.308 42.059 -0.020 0.000 1.168 182 L HN 0.579 nan 8.230 nan 0.000 0.434 183 L N 4.854 125.989 121.223 -0.147 0.000 2.313 183 L HA 0.539 4.879 4.340 0.000 0.000 0.283 183 L C -0.123 176.393 176.870 -0.589 0.000 1.013 183 L CA -0.247 54.403 54.840 -0.317 0.000 0.816 183 L CB 1.865 43.890 42.059 -0.057 0.000 1.236 183 L HN 0.498 nan 8.230 nan 0.000 0.419 184 T N 2.533 116.480 114.554 -1.011 0.000 2.933 184 T HA 0.762 5.112 4.350 0.000 0.000 0.305 184 T C -1.461 172.449 174.700 -1.317 0.000 1.092 184 T CA -0.313 61.160 62.100 -1.045 0.000 1.008 184 T CB 0.868 69.199 68.868 -0.895 0.000 1.102 184 T HN 0.250 nan 8.240 nan 0.000 0.469 185 F N 3.119 122.866 119.950 -0.337 0.000 2.581 185 F HA 0.701 5.228 4.527 0.000 0.000 0.311 185 F C -0.946 174.661 175.800 -0.322 0.000 1.113 185 F CA -1.062 56.854 58.000 -0.140 0.000 0.935 185 F CB 1.512 40.548 39.000 0.060 0.000 1.232 185 F HN 0.430 nan 8.300 nan 0.000 0.445 186 F N 1.749 121.878 119.950 0.298 0.000 2.520 186 F HA 0.797 5.324 4.527 0.000 0.000 0.322 186 F C -0.069 175.924 175.800 0.322 0.000 1.103 186 F CA -0.943 57.215 58.000 0.264 0.000 0.926 186 F CB 2.147 41.295 39.000 0.247 0.000 1.154 186 F HN 0.589 nan 8.300 nan 0.000 0.453 187 A N 2.012 125.096 122.820 0.440 0.000 2.343 187 A HA 0.742 5.062 4.320 0.000 0.000 0.308 187 A C -0.757 177.008 177.584 0.302 0.000 1.092 187 A CA -0.606 51.650 52.037 0.365 0.000 0.751 187 A CB 1.618 20.757 19.000 0.232 0.000 1.203 187 A HN 0.650 nan 8.150 nan 0.000 0.452 188 T N 0.460 115.181 114.554 0.278 0.000 2.909 188 T HA 0.464 4.814 4.350 0.000 0.000 0.299 188 T C -0.186 174.608 174.700 0.157 0.000 1.073 188 T CA -0.099 62.153 62.100 0.252 0.000 0.999 188 T CB 1.190 70.287 68.868 0.381 0.000 1.098 188 T HN 0.657 nan 8.240 nan 0.000 0.477 189 D N 2.159 122.638 120.400 0.131 0.000 2.349 189 D HA 0.245 4.885 4.640 0.000 0.000 0.224 189 D C 0.961 177.299 176.300 0.063 0.000 1.029 189 D CA -0.163 53.887 54.000 0.083 0.000 0.879 189 D CB -0.411 40.428 40.800 0.064 0.000 0.906 189 D HN 0.632 nan 8.370 nan 0.000 0.528 190 A N 0.837 123.703 122.820 0.076 0.000 2.540 190 A HA 0.128 4.449 4.320 0.000 0.000 0.239 190 A C 0.492 178.038 177.584 -0.064 0.000 1.061 190 A CA -0.311 51.728 52.037 0.004 0.000 0.758 190 A CB 0.073 19.039 19.000 -0.058 0.000 0.991 190 A HN 0.237 nan 8.150 nan 0.000 0.502 191 R N 2.415 122.883 120.500 -0.055 0.000 2.254 191 R HA 0.621 4.961 4.340 0.000 0.000 0.318 191 R C -1.339 174.897 176.300 -0.106 0.000 1.031 191 R CA -0.222 55.839 56.100 -0.066 0.000 0.905 191 R CB 0.262 30.542 30.300 -0.033 0.000 1.050 191 R HN 0.742 nan 8.270 nan 0.000 0.456 192 L N 2.417 123.559 121.223 -0.135 0.000 2.393 192 L HA 0.277 4.617 4.340 0.000 0.000 0.260 192 L C -0.692 176.121 176.870 -0.095 0.000 1.002 192 L CA -1.225 53.527 54.840 -0.146 0.000 0.818 192 L CB 2.194 44.093 42.059 -0.267 0.000 1.369 192 L HN 0.643 nan 8.230 nan 0.000 0.412 193 D N 2.496 122.855 120.400 -0.067 0.000 2.487 193 D HA 0.036 4.677 4.640 0.000 0.000 0.243 193 D C -1.619 174.650 176.300 -0.052 0.000 1.154 193 D CA -0.833 53.139 54.000 -0.046 0.000 0.876 193 D CB 1.252 42.035 40.800 -0.029 0.000 1.161 193 D HN 0.164 nan 8.370 nan 0.000 0.478 194 P HA -0.216 nan 4.420 nan 0.000 0.217 194 P C 0.691 177.972 177.300 -0.032 0.000 1.151 194 P CA 1.872 64.946 63.100 -0.044 0.000 0.849 194 P CB 0.100 31.780 31.700 -0.032 0.000 0.787 195 A N -0.168 122.641 122.820 -0.019 0.000 1.855 195 A HA -0.168 4.152 4.320 0.000 0.000 0.213 195 A C 2.141 179.728 177.584 0.004 0.000 1.195 195 A CA 1.445 53.479 52.037 -0.005 0.000 0.610 195 A CB -1.207 17.792 19.000 -0.001 0.000 0.837 195 A HN 0.146 nan 8.150 nan 0.000 0.444 196 E N -0.297 119.903 120.200 -0.000 0.000 2.160 196 E HA -0.284 4.067 4.350 0.000 0.000 0.195 196 E C 2.148 178.760 176.600 0.019 0.000 0.991 196 E CA 1.432 57.839 56.400 0.011 0.000 0.810 196 E CB -0.215 29.490 29.700 0.007 0.000 0.742 196 E HN 0.812 nan 8.360 nan 0.000 0.466 197 Q N 0.859 120.652 119.800 -0.011 0.000 2.124 197 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 197 Q C 1.102 177.134 176.000 0.053 0.000 0.977 197 Q CA 1.763 57.558 55.803 -0.013 0.000 0.850 197 Q CB 0.124 28.811 28.738 -0.087 0.000 0.901 197 Q HN 0.182 nan 8.270 nan 0.000 0.429 198 D N -0.087 120.336 120.400 0.038 0.000 2.123 198 D HA -0.112 4.528 4.640 0.000 0.000 0.200 198 D C 1.925 178.304 176.300 0.132 0.000 0.976 198 D CA 1.154 55.202 54.000 0.079 0.000 0.831 198 D CB -0.026 40.797 40.800 0.039 0.000 0.974 198 D HN 0.351 nan 8.370 nan 0.000 0.469 199 R N 0.555 121.108 120.500 0.089 0.000 2.093 199 R HA 0.085 4.425 4.340 0.000 0.000 0.224 199 R C 2.522 178.881 176.300 0.099 0.000 1.101 199 R CA 0.430 56.580 56.100 0.084 0.000 0.979 199 R CB -0.525 29.809 30.300 0.056 0.000 0.877 199 R HN 0.236 nan 8.270 nan 0.000 0.441 200 L N 0.249 121.540 121.223 0.114 0.000 2.046 200 L HA -0.111 4.229 4.340 0.000 0.000 0.208 200 L C 2.203 179.164 176.870 0.152 0.000 1.077 200 L CA 1.540 56.457 54.840 0.129 0.000 0.747 200 L CB -0.364 41.786 42.059 0.152 0.000 0.896 200 L HN 0.060 nan 8.230 nan 0.000 0.432 201 F N 1.302 121.275 119.950 0.039 0.000 2.134 201 F HA -0.158 4.369 4.527 0.000 0.000 0.299 201 F C 2.592 178.404 175.800 0.019 0.000 1.097 201 F CA 1.649 59.659 58.000 0.016 0.000 1.264 201 F CB -0.196 38.803 39.000 -0.000 0.000 1.001 201 F HN -0.024 nan 8.300 nan 0.000 0.479 202 R N -0.036 120.509 120.500 0.075 0.000 2.092 202 R HA -0.066 4.275 4.340 0.000 0.000 0.231 202 R C 2.342 178.619 176.300 -0.038 0.000 1.119 202 R CA 1.569 57.667 56.100 -0.003 0.000 0.970 202 R CB -0.211 30.137 30.300 0.080 0.000 0.864 202 R HN 0.263 nan 8.270 nan 0.000 0.440 203 R N -0.386 120.115 120.500 0.001 0.000 2.115 203 R HA -0.030 4.311 4.340 0.000 0.000 0.226 203 R C 2.089 178.396 176.300 0.011 0.000 1.100 203 R CA 1.206 57.318 56.100 0.021 0.000 0.980 203 R CB -0.173 30.149 30.300 0.036 0.000 0.875 203 R HN 0.085 nan 8.270 nan 0.000 0.445 204 V N 1.033 120.924 119.914 -0.038 0.000 2.453 204 V HA -0.199 3.921 4.120 0.000 0.000 0.247 204 V C 2.394 178.414 176.094 -0.123 0.000 1.048 204 V CA 1.396 63.661 62.300 -0.058 0.000 1.049 204 V CB -0.333 31.405 31.823 -0.142 0.000 0.672 204 V HN 0.247 nan 8.190 nan 0.000 0.457 205 M N -0.125 119.345 119.600 -0.218 0.000 2.132 205 M HA -0.135 4.345 4.480 0.000 0.000 0.263 205 M C 2.001 178.303 176.300 0.003 0.000 1.065 205 M CA 1.592 56.793 55.300 -0.165 0.000 1.122 205 M CB -1.205 31.166 32.600 -0.382 0.000 1.365 205 M HN 0.354 nan 8.290 nan 0.000 0.411 206 D N -0.070 120.346 120.400 0.026 0.000 2.144 206 D HA -0.128 4.512 4.640 0.000 0.000 0.199 206 D C 2.081 178.537 176.300 0.260 0.000 0.984 206 D CA 0.959 55.036 54.000 0.128 0.000 0.834 206 D CB -0.242 40.640 40.800 0.137 0.000 0.955 206 D HN 0.152 nan 8.370 nan 0.000 0.465 207 R N -0.030 120.574 120.500 0.174 0.000 2.236 207 R HA 0.018 4.358 4.340 0.000 0.000 0.208 207 R C 1.922 178.276 176.300 0.089 0.000 1.036 207 R CA 0.922 57.097 56.100 0.124 0.000 1.001 207 R CB -0.352 29.980 30.300 0.054 0.000 0.896 207 R HN 0.443 nan 8.270 nan 0.000 0.464 208 T N -3.793 110.767 114.554 0.011 0.000 3.400 208 T HA 0.114 4.465 4.350 0.000 0.000 0.228 208 T C 1.647 176.292 174.700 -0.092 0.000 0.992 208 T CA -0.154 61.866 62.100 -0.134 0.000 1.222 208 T CB -0.557 68.073 68.868 -0.396 0.000 1.236 208 T HN -0.006 nan 8.240 nan 0.000 0.357 209 F N 2.439 122.377 119.950 -0.020 0.000 2.416 209 F HA 0.374 4.901 4.527 0.000 0.000 0.296 209 F C 2.066 177.878 175.800 0.020 0.000 1.099 209 F CA 0.221 58.221 58.000 -0.000 0.000 1.427 209 F CB -0.249 38.741 39.000 -0.017 0.000 1.079 209 F HN 0.192 nan 8.300 nan 0.000 0.536 210 N N 0.254 119.065 118.700 0.185 0.000 2.521 210 N HA 0.061 4.801 4.740 0.000 0.000 0.188 210 N C 1.128 176.696 175.510 0.097 0.000 1.146 210 N CA 0.629 53.746 53.050 0.111 0.000 0.893 210 N CB 0.076 38.607 38.487 0.073 0.000 0.975 210 N HN 0.185 nan 8.380 nan 0.000 0.451 211 A N -0.273 122.641 122.820 0.157 0.000 2.535 211 A HA 0.286 4.606 4.320 0.000 0.000 0.273 211 A C 0.143 177.834 177.584 0.178 0.000 1.267 211 A CA -0.272 51.883 52.037 0.197 0.000 0.940 211 A CB 0.501 19.749 19.000 0.413 0.000 1.101 211 A HN 0.030 nan 8.150 nan 0.000 0.521 212 V N -0.339 119.659 119.914 0.140 0.000 2.656 212 V HA 0.795 4.915 4.120 0.000 0.000 0.307 212 V C -0.994 175.156 176.094 0.093 0.000 1.051 212 V CA -0.179 62.204 62.300 0.139 0.000 0.893 212 V CB 1.989 33.878 31.823 0.111 0.000 0.999 212 V HN 0.255 nan 8.190 nan 0.000 0.426 213 S N 6.391 122.136 115.700 0.076 0.000 2.750 213 S HA 0.484 4.955 4.470 0.000 0.000 0.276 213 S C 0.233 174.860 174.600 0.046 0.000 1.165 213 S CA -0.652 57.579 58.200 0.051 0.000 1.047 213 S CB 1.134 64.348 63.200 0.023 0.000 1.056 213 S HN 0.619 nan 8.310 nan 0.000 0.481 214 I N 3.368 123.974 120.570 0.060 0.000 2.270 214 I HA 0.107 4.277 4.170 0.000 0.000 0.239 214 I C 1.611 177.736 176.117 0.013 0.000 1.080 214 I CA 1.341 62.678 61.300 0.062 0.000 1.383 214 I CB -0.695 37.382 38.000 0.128 0.000 1.097 214 I HN 0.799 nan 8.210 nan 0.000 0.420 215 D N -1.468 118.959 120.400 0.044 0.000 2.527 215 D HA 0.023 4.664 4.640 0.000 0.000 0.224 215 D C 0.975 177.279 176.300 0.007 0.000 1.217 215 D CA 1.063 55.060 54.000 -0.006 0.000 0.819 215 D CB -0.226 40.646 40.800 0.120 0.000 1.061 215 D HN 0.356 nan 8.370 nan 0.000 0.515 216 T N -2.711 111.853 114.554 0.016 0.000 6.974 216 T HA -0.245 4.105 4.350 0.000 0.000 0.287 216 T C -0.394 174.321 174.700 0.026 0.000 2.146 216 T CA 1.193 63.300 62.100 0.013 0.000 3.451 216 T CB -2.372 66.494 68.868 -0.004 0.000 1.630 216 T HN 0.225 nan 8.240 nan 0.000 1.173 217 D N 2.723 123.151 120.400 0.046 0.000 2.631 217 D HA 0.301 4.941 4.640 0.000 0.000 0.227 217 D C 0.179 176.506 176.300 0.045 0.000 1.146 217 D CA 0.104 54.133 54.000 0.049 0.000 1.009 217 D CB 0.722 41.564 40.800 0.070 0.000 1.057 217 D HN 0.546 nan 8.370 nan 0.000 0.509 218 T N 1.086 115.661 114.554 0.034 0.000 2.704 218 T HA 0.025 4.376 4.350 0.000 0.000 0.271 218 T C 1.125 175.842 174.700 0.028 0.000 1.000 218 T CA 0.196 62.314 62.100 0.030 0.000 1.216 218 T CB 0.133 69.014 68.868 0.022 0.000 0.961 218 T HN 0.288 nan 8.240 nan 0.000 0.515 219 S N 2.573 118.291 115.700 0.029 0.000 2.661 219 S HA 0.263 4.733 4.470 0.000 0.000 0.265 219 S C 1.577 176.190 174.600 0.022 0.000 1.225 219 S CA -0.162 58.054 58.200 0.026 0.000 0.986 219 S CB 0.853 64.068 63.200 0.026 0.000 1.008 219 S HN 0.752 nan 8.310 nan 0.000 0.565 220 T N -2.267 112.299 114.554 0.021 0.000 3.107 220 T HA 0.269 4.619 4.350 0.000 0.000 0.249 220 T C 0.811 175.524 174.700 0.021 0.000 1.096 220 T CA 0.321 62.433 62.100 0.020 0.000 1.012 220 T CB -0.300 68.580 68.868 0.019 0.000 0.977 220 T HN 0.507 nan 8.240 nan 0.000 0.527 221 S N 0.239 115.951 115.700 0.022 0.000 2.820 221 S HA 0.203 4.673 4.470 0.000 0.000 0.265 221 S C -0.514 174.097 174.600 0.019 0.000 1.043 221 S CA -0.612 57.602 58.200 0.025 0.000 1.245 221 S CB 0.292 63.508 63.200 0.027 0.000 1.187 221 S HN 0.386 nan 8.310 nan 0.000 0.673 222 D N 3.343 123.748 120.400 0.010 0.000 2.629 222 D HA 0.195 4.835 4.640 0.000 0.000 0.228 222 D C -0.187 176.102 176.300 -0.018 0.000 1.127 222 D CA 1.327 55.321 54.000 -0.011 0.000 0.855 222 D CB 0.416 41.214 40.800 -0.004 0.000 1.180 222 D HN 0.060 nan 8.370 nan 0.000 0.484 223 T N 0.807 115.323 114.554 -0.064 0.000 3.395 223 T HA 0.594 4.944 4.350 0.000 0.000 0.330 223 T C -1.062 173.525 174.700 -0.189 0.000 1.076 223 T CA -0.691 61.377 62.100 -0.053 0.000 1.070 223 T CB 1.411 70.303 68.868 0.040 0.000 1.119 223 T HN 0.366 nan 8.240 nan 0.000 0.462 224 A N 3.265 126.023 122.820 -0.104 0.000 2.332 224 A HA 0.849 5.170 4.320 0.000 0.000 0.300 224 A C -0.729 176.941 177.584 0.144 0.000 1.153 224 A CA -0.558 51.428 52.037 -0.087 0.000 0.764 224 A CB 0.802 19.760 19.000 -0.071 0.000 1.174 224 A HN 0.660 nan 8.150 nan 0.000 0.467 225 V N 2.372 122.327 119.914 0.069 0.000 2.914 225 V HA 0.690 4.810 4.120 0.000 0.000 0.314 225 V C -0.807 175.219 176.094 -0.113 0.000 1.084 225 V CA -0.693 61.521 62.300 -0.143 0.000 0.963 225 V CB 1.842 33.556 31.823 -0.182 0.000 1.025 225 V HN 0.919 nan 8.190 nan 0.000 0.432 226 L N 3.297 124.196 121.223 -0.540 0.000 2.381 226 L HA 0.767 5.107 4.340 0.000 0.000 0.274 226 L C -1.399 175.188 176.870 -0.472 0.000 0.988 226 L CA 0.074 54.755 54.840 -0.264 0.000 0.824 226 L CB 1.435 43.368 42.059 -0.210 0.000 1.263 226 L HN 0.477 nan 8.230 nan 0.000 0.410 227 F N 4.065 124.056 119.950 0.068 0.000 2.443 227 F HA 0.805 5.333 4.527 0.000 0.000 0.335 227 F C 0.479 176.300 175.800 0.034 0.000 1.104 227 F CA -0.533 57.479 58.000 0.020 0.000 1.013 227 F CB 1.932 40.947 39.000 0.024 0.000 1.136 227 F HN 0.641 nan 8.300 nan 0.000 0.470 228 A N 2.825 125.723 122.820 0.129 0.000 2.340 228 A HA 0.532 4.852 4.320 0.000 0.000 0.297 228 A C -1.173 176.439 177.584 0.047 0.000 1.195 228 A CA -0.867 51.205 52.037 0.059 0.000 0.769 228 A CB 0.335 19.291 19.000 -0.074 0.000 1.163 228 A HN 0.700 nan 8.150 nan 0.000 0.472 229 N N 2.035 120.768 118.700 0.055 0.000 2.546 229 N HA 0.326 5.066 4.740 0.000 0.000 0.238 229 N C 0.532 176.052 175.510 0.017 0.000 0.984 229 N CA -0.192 52.876 53.050 0.031 0.000 0.935 229 N CB 1.231 39.736 38.487 0.031 0.000 1.122 229 N HN 0.449 nan 8.380 nan 0.000 0.510 230 G N 2.089 110.889 108.800 0.001 0.000 3.327 230 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 230 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 230 G C 1.014 175.919 174.900 0.008 0.000 1.261 230 G CA -0.253 44.846 45.100 -0.002 0.000 1.438 230 G HN 0.690 nan 8.290 nan 0.000 0.530 231 L N -0.489 120.743 121.223 0.015 0.000 2.197 231 L HA -0.199 4.142 4.340 0.000 0.000 0.215 231 L C 2.757 179.640 176.870 0.021 0.000 1.095 231 L CA 1.481 56.331 54.840 0.016 0.000 0.764 231 L CB -0.181 41.889 42.059 0.018 0.000 0.897 231 L HN 0.446 nan 8.230 nan 0.000 0.436 232 A N -0.702 122.135 122.820 0.028 0.000 2.387 232 A HA 0.479 4.799 4.320 0.000 0.000 0.234 232 A C 1.107 178.707 177.584 0.027 0.000 1.253 232 A CA 0.506 52.562 52.037 0.032 0.000 0.894 232 A CB -0.049 18.980 19.000 0.048 0.000 0.963 232 A HN 0.470 nan 8.150 nan 0.000 0.508 233 G N -1.751 107.060 108.800 0.018 0.000 2.698 233 G HA2 0.385 4.345 3.960 0.000 0.000 0.225 233 G HA3 0.385 4.345 3.960 0.000 0.000 0.225 233 G C -0.201 174.704 174.900 0.009 0.000 1.345 233 G CA -0.035 45.072 45.100 0.012 0.000 0.871 233 G HN 1.361 nan 8.290 nan 0.000 0.540 234 E N -1.162 119.042 120.200 0.006 0.000 2.316 234 E HA 0.571 4.921 4.350 0.000 0.000 0.275 234 E C 0.321 176.931 176.600 0.017 0.000 1.029 234 E CA 0.191 56.591 56.400 0.001 0.000 0.871 234 E CB 1.484 31.183 29.700 -0.001 0.000 1.022 234 E HN 1.741 nan 8.360 nan 0.000 0.418 235 V N 3.147 123.072 119.914 0.018 0.000 2.581 235 V HA 0.266 4.386 4.120 0.000 0.000 0.303 235 V C 0.130 176.257 176.094 0.054 0.000 1.041 235 V CA -0.829 61.507 62.300 0.059 0.000 0.907 235 V CB 1.910 33.807 31.823 0.122 0.000 0.994 235 V HN 1.001 nan 8.190 nan 0.000 0.442 236 D N 3.127 123.567 120.400 0.067 0.000 2.487 236 D HA 0.185 4.825 4.640 0.000 0.000 0.243 236 D C 1.094 177.452 176.300 0.097 0.000 1.154 236 D CA 0.762 54.799 54.000 0.062 0.000 0.876 236 D CB 1.499 42.331 40.800 0.053 0.000 1.161 236 D HN 0.662 nan 8.370 nan 0.000 0.478 237 A N 3.696 126.559 122.820 0.071 0.000 1.877 237 A HA -0.052 4.268 4.320 0.000 0.000 0.216 237 A C 2.149 179.810 177.584 0.129 0.000 1.186 237 A CA 1.717 53.807 52.037 0.090 0.000 0.620 237 A CB -1.218 17.809 19.000 0.046 0.000 0.822 237 A HN 0.723 nan 8.150 nan 0.000 0.443 238 G N -0.392 108.458 108.800 0.083 0.000 2.422 238 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 238 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 238 G C 1.372 176.314 174.900 0.069 0.000 1.146 238 G CA 0.989 46.129 45.100 0.066 0.000 0.769 238 G HN 0.689 nan 8.290 nan 0.000 0.547 239 E N -0.623 119.625 120.200 0.080 0.000 2.204 239 E HA -0.059 4.291 4.350 0.000 0.000 0.194 239 E C 1.986 178.637 176.600 0.085 0.000 0.989 239 E CA 0.436 56.876 56.400 0.066 0.000 0.824 239 E CB -0.143 29.597 29.700 0.067 0.000 0.756 239 E HN 0.525 nan 8.360 nan 0.000 0.477 240 F N 1.916 121.877 119.950 0.018 0.000 2.187 240 F HA -0.083 4.444 4.527 0.000 0.000 0.295 240 F C 2.336 178.150 175.800 0.024 0.000 1.091 240 F CA 1.420 59.435 58.000 0.025 0.000 1.308 240 F CB 0.113 39.130 39.000 0.028 0.000 1.030 240 F HN -0.126 nan 8.300 nan 0.000 0.487 241 E N 0.483 120.792 120.200 0.182 0.000 2.097 241 E HA -0.280 4.070 4.350 0.000 0.000 0.196 241 E C 2.235 178.826 176.600 -0.014 0.000 1.000 241 E CA 2.060 58.517 56.400 0.095 0.000 0.804 241 E CB -0.225 29.533 29.700 0.097 0.000 0.740 241 E HN 0.588 nan 8.360 nan 0.000 0.454 242 E N 0.481 120.663 120.200 -0.030 0.000 2.072 242 E HA -0.046 4.305 4.350 0.000 0.000 0.190 242 E C 2.009 178.573 176.600 -0.061 0.000 0.982 242 E CA 1.253 57.627 56.400 -0.043 0.000 0.803 242 E CB -1.000 28.669 29.700 -0.052 0.000 0.755 242 E HN 0.489 nan 8.360 nan 0.000 0.453 243 A N 0.523 123.258 122.820 -0.143 0.000 1.884 243 A HA -0.060 4.260 4.320 0.000 0.000 0.219 243 A C 2.490 179.932 177.584 -0.237 0.000 1.197 243 A CA 2.090 54.004 52.037 -0.205 0.000 0.637 243 A CB -0.659 18.137 19.000 -0.340 0.000 0.827 243 A HN 0.674 nan 8.150 nan 0.000 0.450 244 L N -0.933 120.066 121.223 -0.373 0.000 2.046 244 L HA -0.185 4.155 4.340 0.000 0.000 0.208 244 L C 2.420 179.168 176.870 -0.204 0.000 1.077 244 L CA 2.732 57.361 54.840 -0.350 0.000 0.747 244 L CB -0.807 41.054 42.059 -0.330 0.000 0.896 244 L HN 0.649 nan 8.230 nan 0.000 0.432 245 H N -0.891 118.065 119.070 -0.190 0.000 2.321 245 H HA -0.135 4.422 4.556 0.000 0.000 0.300 245 H C 1.821 177.076 175.328 -0.122 0.000 1.087 245 H CA 2.000 57.962 56.048 -0.143 0.000 1.319 245 H CB -0.067 29.627 29.762 -0.113 0.000 1.379 245 H HN 0.357 nan 8.280 nan 0.000 0.501 246 T N 0.949 115.571 114.554 0.113 0.000 2.737 246 T HA -0.140 4.210 4.350 0.000 0.000 0.269 246 T C 2.178 176.857 174.700 -0.035 0.000 1.040 246 T CA 1.526 63.654 62.100 0.048 0.000 1.142 246 T CB -0.511 68.367 68.868 0.016 0.000 0.861 246 T HN 0.517 nan 8.240 nan 0.000 0.456 247 A N 1.206 124.003 122.820 -0.038 0.000 1.872 247 A HA 0.310 4.630 4.320 0.000 0.000 0.214 247 A C 2.619 180.249 177.584 0.077 0.000 1.187 247 A CA 1.567 53.629 52.037 0.042 0.000 0.614 247 A CB -1.030 18.032 19.000 0.103 0.000 0.826 247 A HN 0.493 nan 8.150 nan 0.000 0.442 248 A N -0.868 121.942 122.820 -0.018 0.000 1.968 248 A HA 0.074 4.394 4.320 0.000 0.000 0.217 248 A C 2.068 179.457 177.584 -0.325 0.000 1.169 248 A CA 1.517 53.574 52.037 0.034 0.000 0.638 248 A CB -0.488 18.506 19.000 -0.009 0.000 0.812 248 A HN 0.512 nan 8.150 nan 0.000 0.446 249 L N -0.183 120.810 121.223 -0.384 0.000 2.027 249 L HA -0.046 4.294 4.340 0.000 0.000 0.206 249 L C 2.741 179.415 176.870 -0.326 0.000 1.074 249 L CA 1.987 56.574 54.840 -0.422 0.000 0.745 249 L CB -0.844 40.995 42.059 -0.367 0.000 0.898 249 L HN 0.353 nan 8.230 nan 0.000 0.433 250 A N -0.521 122.186 122.820 -0.190 0.000 1.892 250 A HA -0.243 4.077 4.320 0.000 0.000 0.218 250 A C 2.259 179.758 177.584 -0.142 0.000 1.188 250 A CA 2.378 54.337 52.037 -0.131 0.000 0.631 250 A CB -1.000 17.970 19.000 -0.050 0.000 0.822 250 A HN 0.482 nan 8.150 nan 0.000 0.447 251 L N -0.713 120.440 121.223 -0.117 0.000 2.027 251 L HA -0.146 4.194 4.340 0.000 0.000 0.206 251 L C 2.554 179.298 176.870 -0.210 0.000 1.074 251 L CA 1.182 55.980 54.840 -0.071 0.000 0.745 251 L CB -0.637 41.498 42.059 0.128 0.000 0.898 251 L HN 0.247 nan 8.230 nan 0.000 0.433 252 V N 0.073 119.684 119.914 -0.504 0.000 2.278 252 V HA -0.369 3.751 4.120 0.000 0.000 0.251 252 V C 2.460 178.342 176.094 -0.353 0.000 1.062 252 V CA 1.994 63.974 62.300 -0.533 0.000 1.038 252 V CB -0.740 30.670 31.823 -0.688 0.000 0.646 252 V HN 0.455 nan 8.190 nan 0.000 0.447 253 K N -0.322 119.838 120.400 -0.399 0.000 2.211 253 K HA -0.138 4.182 4.320 0.000 0.000 0.203 253 K C 1.830 178.343 176.600 -0.145 0.000 1.050 253 K CA 1.325 57.435 56.287 -0.295 0.000 0.945 253 K CB -0.331 31.981 32.500 -0.314 0.000 0.732 253 K HN 0.585 nan 8.250 nan 0.000 0.451 254 D N 1.340 121.670 120.400 -0.117 0.000 2.097 254 D HA -0.123 4.517 4.640 0.000 0.000 0.197 254 D C 2.040 178.321 176.300 -0.032 0.000 0.984 254 D CA 1.025 54.992 54.000 -0.055 0.000 0.826 254 D CB -0.164 40.617 40.800 -0.030 0.000 0.973 254 D HN 0.140 nan 8.370 nan 0.000 0.460 255 I N 1.758 122.307 120.570 -0.034 0.000 2.151 255 I HA -0.309 3.862 4.170 0.000 0.000 0.243 255 I C 2.617 178.743 176.117 0.014 0.000 1.080 255 I CA 1.508 62.812 61.300 0.006 0.000 1.339 255 I CB -0.187 37.836 38.000 0.038 0.000 1.039 255 I HN -0.065 nan 8.210 nan 0.000 0.409 256 A N -1.081 121.738 122.820 -0.001 0.000 1.929 256 A HA -0.138 4.183 4.320 0.000 0.000 0.216 256 A C 2.420 180.025 177.584 0.034 0.000 1.176 256 A CA 1.742 53.798 52.037 0.032 0.000 0.628 256 A CB -0.580 18.447 19.000 0.045 0.000 0.816 256 A HN 0.336 nan 8.150 nan 0.000 0.444 257 S N -0.914 114.793 115.700 0.013 0.000 2.481 257 S HA -0.087 4.383 4.470 0.000 0.000 0.231 257 S C 1.343 175.958 174.600 0.025 0.000 0.996 257 S CA 1.275 59.486 58.200 0.019 0.000 0.942 257 S CB -0.201 63.000 63.200 0.002 0.000 0.768 257 S HN 0.673 nan 8.310 nan 0.000 0.520 258 D N 0.412 120.826 120.400 0.024 0.000 2.398 258 D HA 0.208 4.848 4.640 0.000 0.000 0.210 258 D C 0.911 177.234 176.300 0.039 0.000 1.094 258 D CA 0.034 54.049 54.000 0.025 0.000 0.839 258 D CB 0.000 40.809 40.800 0.015 0.000 0.963 258 D HN 0.286 nan 8.370 nan 0.000 0.506 259 G N 0.824 109.657 108.800 0.055 0.000 2.460 259 G HA2 -0.093 3.867 3.960 0.000 0.000 0.230 259 G HA3 -0.093 3.867 3.960 0.000 0.000 0.230 259 G C -0.060 174.896 174.900 0.094 0.000 1.248 259 G CA -0.260 44.890 45.100 0.083 0.000 0.863 259 G HN 0.292 nan 8.290 nan 0.000 0.549 260 E N 0.445 120.708 120.200 0.105 0.000 2.694 260 E HA 0.225 4.575 4.350 0.000 0.000 0.250 260 E C 1.458 178.141 176.600 0.138 0.000 0.963 260 E CA 1.163 57.598 56.400 0.058 0.000 0.949 260 E CB 0.120 29.768 29.700 -0.086 0.000 0.911 260 E HN 1.031 nan 8.360 nan 0.000 0.500 261 G N 2.381 111.222 108.800 0.069 0.000 2.189 261 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 261 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 261 G C 0.414 175.366 174.900 0.087 0.000 0.975 261 G CA 0.155 45.305 45.100 0.084 0.000 0.644 261 G HN 0.802 nan 8.290 nan 0.000 0.537 262 A N -0.348 122.526 122.820 0.091 0.000 2.407 262 A HA 0.819 5.139 4.320 0.000 0.000 0.248 262 A C 1.337 178.977 177.584 0.092 0.000 1.082 262 A CA 0.917 53.007 52.037 0.088 0.000 0.785 262 A CB 0.942 19.991 19.000 0.080 0.000 1.020 262 A HN 1.712 nan 8.150 nan 0.000 0.489 263 A N 1.457 124.351 122.820 0.124 0.000 2.324 263 A HA 0.350 4.670 4.320 0.000 0.000 0.220 263 A C 0.605 178.235 177.584 0.077 0.000 1.209 263 A CA 0.338 52.441 52.037 0.110 0.000 0.918 263 A CB 0.231 19.318 19.000 0.146 0.000 0.959 263 A HN 0.701 nan 8.150 nan 0.000 0.507 264 K N -0.547 119.903 120.400 0.082 0.000 2.527 264 K HA 0.523 4.843 4.320 0.000 0.000 0.260 264 K C -1.649 174.986 176.600 0.058 0.000 0.937 264 K CA -0.688 55.632 56.287 0.056 0.000 0.826 264 K CB 2.223 34.754 32.500 0.051 0.000 1.359 264 K HN 0.119 nan 8.250 nan 0.000 0.434 265 L N 3.157 124.410 121.223 0.050 0.000 2.290 265 L HA 0.391 4.731 4.340 0.000 0.000 0.284 265 L C -0.714 176.200 176.870 0.074 0.000 1.078 265 L CA -0.409 54.470 54.840 0.066 0.000 0.815 265 L CB 0.375 42.471 42.059 0.062 0.000 1.162 265 L HN 0.485 nan 8.230 nan 0.000 0.435 266 I N 5.027 125.644 120.570 0.079 0.000 2.321 266 I HA 0.307 4.477 4.170 0.000 0.000 0.291 266 I C -0.198 175.951 176.117 0.053 0.000 0.998 266 I CA -0.394 60.941 61.300 0.057 0.000 1.227 266 I CB 1.431 39.452 38.000 0.034 0.000 1.368 266 I HN 0.652 nan 8.210 nan 0.000 0.466 267 E N 6.207 126.422 120.200 0.025 0.000 2.129 267 E HA 0.452 4.802 4.350 0.000 0.000 0.268 267 E C -1.528 174.993 176.600 -0.131 0.000 0.900 267 E CA -0.588 55.779 56.400 -0.055 0.000 0.755 267 E CB 1.772 31.501 29.700 0.048 0.000 1.117 267 E HN 0.393 nan 8.360 nan 0.000 0.410 268 V N 5.430 125.219 119.914 -0.208 0.000 2.334 268 V HA 0.227 4.347 4.120 0.000 0.000 0.281 268 V C -0.423 175.576 176.094 -0.157 0.000 1.016 268 V CA -0.704 61.496 62.300 -0.166 0.000 0.832 268 V CB 1.222 32.964 31.823 -0.135 0.000 0.999 268 V HN 0.691 nan 8.190 nan 0.000 0.439 269 Q N 3.790 123.518 119.800 -0.121 0.000 2.368 269 Q HA 0.583 4.923 4.340 0.000 0.000 0.256 269 Q C -0.935 175.031 176.000 -0.057 0.000 0.980 269 Q CA -0.478 55.271 55.803 -0.090 0.000 0.887 269 Q CB 2.403 31.094 28.738 -0.079 0.000 1.221 269 Q HN 0.584 nan 8.270 nan 0.000 0.458 270 V N 2.710 122.610 119.914 -0.024 0.000 2.435 270 V HA 0.523 4.643 4.120 0.000 0.000 0.290 270 V C 0.222 176.318 176.094 0.003 0.000 1.030 270 V CA -0.441 61.856 62.300 -0.005 0.000 0.881 270 V CB 1.585 33.417 31.823 0.016 0.000 0.983 270 V HN 0.908 nan 8.190 nan 0.000 0.445 271 T N 0.077 114.629 114.554 -0.003 0.000 2.901 271 T HA 0.719 5.069 4.350 0.000 0.000 0.293 271 T C 0.717 175.419 174.700 0.003 0.000 1.084 271 T CA -0.051 62.048 62.100 -0.003 0.000 1.008 271 T CB 1.806 70.665 68.868 -0.014 0.000 1.170 271 T HN 1.672 nan 8.240 nan 0.000 0.509 272 G N 0.005 108.808 108.800 0.004 0.000 2.159 272 G HA2 0.075 4.035 3.960 0.000 0.000 0.256 272 G HA3 0.075 4.035 3.960 0.000 0.000 0.256 272 G C 0.451 175.357 174.900 0.010 0.000 0.977 272 G CA 0.080 45.183 45.100 0.005 0.000 0.652 272 G HN 1.509 nan 8.290 nan 0.000 0.531 273 A N 0.180 123.009 122.820 0.015 0.000 2.429 273 A HA 0.610 4.930 4.320 0.000 0.000 0.242 273 A C 1.627 179.220 177.584 0.015 0.000 1.088 273 A CA 1.007 53.054 52.037 0.017 0.000 0.784 273 A CB 0.094 19.108 19.000 0.024 0.000 1.038 273 A HN 1.177 nan 8.150 nan 0.000 0.501 274 R N 0.182 120.689 120.500 0.012 0.000 2.193 274 R HA -0.016 4.324 4.340 0.000 0.000 0.229 274 R C -0.169 176.139 176.300 0.014 0.000 1.110 274 R CA 1.466 57.572 56.100 0.011 0.000 0.988 274 R CB -0.419 29.886 30.300 0.008 0.000 0.871 274 R HN 0.822 nan 8.270 nan 0.000 0.458 275 D N -1.556 118.856 120.400 0.020 0.000 2.671 275 D HA 0.052 4.692 4.640 0.000 0.000 0.273 275 D C -0.795 175.533 176.300 0.047 0.000 1.264 275 D CA -0.662 53.355 54.000 0.028 0.000 0.788 275 D CB 0.633 41.446 40.800 0.022 0.000 1.324 275 D HN -0.276 nan 8.370 nan 0.000 0.424 276 D N 0.242 120.688 120.400 0.076 0.000 2.144 276 D HA -0.038 4.602 4.640 0.000 0.000 0.199 276 D C 2.008 178.377 176.300 0.114 0.000 0.984 276 D CA 2.001 56.093 54.000 0.154 0.000 0.834 276 D CB -0.389 40.544 40.800 0.222 0.000 0.955 276 D HN 0.534 nan 8.370 nan 0.000 0.465 277 A N 0.562 123.401 122.820 0.032 0.000 1.972 277 A HA -0.234 4.086 4.320 0.000 0.000 0.219 277 A C 2.104 179.647 177.584 -0.067 0.000 1.169 277 A CA 1.645 53.650 52.037 -0.053 0.000 0.635 277 A CB -0.578 18.401 19.000 -0.036 0.000 0.810 277 A HN 0.255 nan 8.150 nan 0.000 0.446 278 Q N -0.538 119.248 119.800 -0.023 0.000 2.046 278 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 278 Q C 2.261 178.249 176.000 -0.019 0.000 0.975 278 Q CA 1.410 57.200 55.803 -0.022 0.000 0.836 278 Q CB -0.368 28.367 28.738 -0.004 0.000 0.896 278 Q HN 0.572 nan 8.270 nan 0.000 0.428 279 A N 1.613 124.443 122.820 0.016 0.000 1.903 279 A HA -0.293 4.027 4.320 0.000 0.000 0.219 279 A C 2.067 179.660 177.584 0.014 0.000 1.191 279 A CA 2.084 54.148 52.037 0.046 0.000 0.638 279 A CB -0.702 18.374 19.000 0.126 0.000 0.823 279 A HN 0.419 nan 8.150 nan 0.000 0.451 280 K N -0.805 119.540 120.400 -0.092 0.000 2.097 280 K HA -0.135 4.185 4.320 0.000 0.000 0.205 280 K C 2.378 178.855 176.600 -0.205 0.000 1.050 280 K CA 1.236 57.330 56.287 -0.321 0.000 0.938 280 K CB -0.189 31.837 32.500 -0.791 0.000 0.718 280 K HN 0.482 nan 8.250 nan 0.000 0.442 281 R N 0.447 120.858 120.500 -0.149 0.000 2.096 281 R HA -0.100 4.240 4.340 0.000 0.000 0.235 281 R C 1.906 178.165 176.300 -0.070 0.000 1.127 281 R CA 1.419 57.459 56.100 -0.101 0.000 0.968 281 R CB -0.048 30.206 30.300 -0.077 0.000 0.861 281 R HN 0.069 nan 8.270 nan 0.000 0.440 282 V N 0.164 120.045 119.914 -0.054 0.000 2.407 282 V HA -0.053 4.067 4.120 0.000 0.000 0.245 282 V C 2.455 178.523 176.094 -0.044 0.000 1.041 282 V CA 1.760 64.038 62.300 -0.038 0.000 1.040 282 V CB -0.787 31.023 31.823 -0.022 0.000 0.671 282 V HN 0.615 nan 8.190 nan 0.000 0.455 283 G N 0.339 109.111 108.800 -0.047 0.000 2.491 283 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 283 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 283 G C 1.653 176.515 174.900 -0.063 0.000 1.180 283 G CA 0.888 45.956 45.100 -0.054 0.000 0.774 283 G HN 0.343 nan 8.290 nan 0.000 0.562 284 K N 0.248 120.604 120.400 -0.073 0.000 2.097 284 K HA -0.055 4.265 4.320 0.000 0.000 0.206 284 K C 2.722 179.292 176.600 -0.050 0.000 1.049 284 K CA 1.513 57.761 56.287 -0.064 0.000 0.933 284 K CB -0.988 31.465 32.500 -0.078 0.000 0.717 284 K HN 0.335 nan 8.250 nan 0.000 0.442 285 T N 1.301 115.827 114.554 -0.047 0.000 2.777 285 T HA -0.065 4.285 4.350 0.000 0.000 0.266 285 T C 2.144 176.825 174.700 -0.032 0.000 1.040 285 T CA 1.024 63.102 62.100 -0.037 0.000 1.141 285 T CB -0.216 68.632 68.868 -0.033 0.000 0.868 285 T HN -0.112 nan 8.240 nan 0.000 0.444 286 V N 1.069 120.963 119.914 -0.035 0.000 2.220 286 V HA -0.137 3.983 4.120 0.000 0.000 0.246 286 V C 2.557 178.631 176.094 -0.032 0.000 1.049 286 V CA 1.565 63.846 62.300 -0.033 0.000 1.003 286 V CB -0.745 31.050 31.823 -0.046 0.000 0.634 286 V HN 0.306 nan 8.190 nan 0.000 0.444 287 V N 0.503 120.393 119.914 -0.041 0.000 2.970 287 V HA -0.102 4.018 4.120 0.000 0.000 0.260 287 V C 1.799 177.877 176.094 -0.028 0.000 1.100 287 V CA 1.694 63.974 62.300 -0.033 0.000 1.122 287 V CB -0.592 31.209 31.823 -0.036 0.000 0.721 287 V HN 0.616 nan 8.190 nan 0.000 0.483 288 N N -0.129 118.552 118.700 -0.032 0.000 2.280 288 N HA 0.062 4.802 4.740 0.000 0.000 0.192 288 N C 0.798 176.286 175.510 -0.038 0.000 1.109 288 N CA 0.409 53.438 53.050 -0.036 0.000 0.855 288 N CB 0.392 38.859 38.487 -0.033 0.000 0.974 288 N HN 0.391 nan 8.380 nan 0.000 0.482 289 S N 2.382 118.065 115.700 -0.028 0.000 2.466 289 S HA 0.144 4.614 4.470 0.000 0.000 0.286 289 S C -1.400 173.183 174.600 -0.028 0.000 1.221 289 S CA -1.269 56.917 58.200 -0.024 0.000 1.091 289 S CB 0.994 64.188 63.200 -0.011 0.000 0.956 289 S HN -0.038 nan 8.310 nan 0.000 0.501 290 P HA -0.175 nan 4.420 nan 0.000 0.216 290 P C 1.397 178.683 177.300 -0.024 0.000 1.157 290 P CA 1.331 64.403 63.100 -0.047 0.000 0.880 290 P CB 0.047 31.716 31.700 -0.051 0.000 0.791 291 L N -1.533 119.682 121.223 -0.013 0.000 2.046 291 L HA -0.148 4.192 4.340 0.000 0.000 0.208 291 L C 2.461 179.346 176.870 0.024 0.000 1.077 291 L CA 1.259 56.099 54.840 -0.001 0.000 0.747 291 L CB -1.109 40.945 42.059 -0.009 0.000 0.896 291 L HN -0.127 nan 8.230 nan 0.000 0.432 292 V N 0.212 120.146 119.914 0.033 0.000 2.255 292 V HA -0.345 3.775 4.120 0.000 0.000 0.247 292 V C 2.482 178.624 176.094 0.079 0.000 1.051 292 V CA 2.013 64.359 62.300 0.076 0.000 1.018 292 V CB -0.528 31.335 31.823 0.067 0.000 0.641 292 V HN 0.425 nan 8.190 nan 0.000 0.445 293 K N 0.232 120.655 120.400 0.038 0.000 2.113 293 K HA -0.202 4.118 4.320 0.000 0.000 0.208 293 K C 2.111 178.748 176.600 0.061 0.000 1.047 293 K CA 2.035 58.342 56.287 0.033 0.000 0.928 293 K CB -0.502 31.984 32.500 -0.025 0.000 0.716 293 K HN 0.775 nan 8.250 nan 0.000 0.446 294 T N -1.372 113.212 114.554 0.050 0.000 2.896 294 T HA 0.069 4.420 4.350 0.000 0.000 0.263 294 T C 2.133 176.901 174.700 0.114 0.000 1.050 294 T CA 0.709 62.858 62.100 0.083 0.000 1.140 294 T CB -0.168 68.722 68.868 0.036 0.000 0.877 294 T HN 0.156 nan 8.240 nan 0.000 0.457 295 A N 1.361 124.233 122.820 0.086 0.000 1.930 295 A HA 0.093 4.413 4.320 0.000 0.000 0.217 295 A C 2.582 180.226 177.584 0.099 0.000 1.175 295 A CA 1.389 53.470 52.037 0.073 0.000 0.627 295 A CB -1.091 17.948 19.000 0.064 0.000 0.815 295 A HN 0.385 nan 8.150 nan 0.000 0.443 296 V N -0.387 119.617 119.914 0.149 0.000 2.295 296 V HA -0.293 3.827 4.120 0.000 0.000 0.246 296 V C 2.477 178.640 176.094 0.114 0.000 1.049 296 V CA 2.496 64.892 62.300 0.160 0.000 1.024 296 V CB -1.080 30.844 31.823 0.168 0.000 0.648 296 V HN 0.845 nan 8.190 nan 0.000 0.447 297 H N 0.988 120.083 119.070 0.042 0.000 2.353 297 H HA -0.121 4.435 4.556 0.000 0.000 0.298 297 H C 1.976 177.316 175.328 0.020 0.000 1.103 297 H CA 1.921 57.986 56.048 0.027 0.000 1.293 297 H CB -0.385 29.390 29.762 0.021 0.000 1.372 297 H HN 0.407 nan 8.280 nan 0.000 0.501 298 G N -2.273 106.486 108.800 -0.068 0.000 3.233 298 G HA2 0.096 4.056 3.960 0.000 0.000 0.234 298 G HA3 0.096 4.056 3.960 0.000 0.000 0.234 298 G C 0.235 175.086 174.900 -0.082 0.000 1.137 298 G CA 0.310 45.337 45.100 -0.121 0.000 0.763 298 G HN 0.569 nan 8.290 nan 0.000 0.549 299 C N 0.858 120.124 119.300 -0.056 0.000 4.454 299 C HA -0.127 4.334 4.460 0.000 0.000 0.298 299 C C 0.169 175.133 174.990 -0.042 0.000 1.384 299 C CA -0.069 58.926 59.018 -0.039 0.000 2.002 299 C CB -2.299 25.410 27.740 -0.050 0.000 1.249 299 C HN 0.589 nan 8.230 nan 0.000 0.783 300 D N 1.251 121.626 120.400 -0.043 0.000 2.329 300 D HA 0.336 4.976 4.640 0.000 0.000 0.232 300 D C -1.590 174.632 176.300 -0.131 0.000 1.088 300 D CA -1.746 52.213 54.000 -0.067 0.000 0.835 300 D CB 1.376 42.147 40.800 -0.050 0.000 1.078 300 D HN 0.234 nan 8.370 nan 0.000 0.495 301 P HA 0.085 nan 4.420 nan 0.000 0.225 301 P C -0.196 176.932 177.300 -0.287 0.000 1.768 301 P CA -0.316 62.567 63.100 -0.362 0.000 0.943 301 P CB -0.360 31.220 31.700 -0.200 0.000 1.936 302 N N 1.882 120.437 118.700 -0.242 0.000 3.298 302 N HA -0.000 4.740 4.740 0.000 0.000 0.292 302 N C 1.306 176.745 175.510 -0.119 0.000 1.271 302 N CA -0.652 52.269 53.050 -0.216 0.000 1.184 302 N CB -0.195 38.209 38.487 -0.137 0.000 1.452 302 N HN 0.358 nan 8.380 nan 0.000 0.534 303 W N 1.122 122.389 121.300 -0.056 0.000 2.392 303 W HA -0.005 4.656 4.660 0.000 0.000 0.279 303 W C 1.143 177.718 176.519 0.093 0.000 1.225 303 W CA 0.615 58.056 57.345 0.160 0.000 1.233 303 W CB -1.182 28.392 29.460 0.189 0.000 1.122 303 W HN 0.250 nan 8.180 nan 0.000 0.561 304 G N 1.808 110.229 108.800 -0.632 0.000 2.507 304 G HA2 -0.326 3.634 3.960 0.000 0.000 0.221 304 G HA3 -0.326 3.634 3.960 0.000 0.000 0.221 304 G C 1.818 176.612 174.900 -0.176 0.000 1.119 304 G CA 1.287 46.058 45.100 -0.549 0.000 0.751 304 G HN 0.315 nan 8.290 nan 0.000 0.574 305 R N -0.622 119.828 120.500 -0.083 0.000 2.148 305 R HA 0.089 4.430 4.340 0.000 0.000 0.223 305 R C 2.580 178.908 176.300 0.046 0.000 1.088 305 R CA 0.649 56.741 56.100 -0.014 0.000 0.985 305 R CB -0.166 30.139 30.300 0.009 0.000 0.880 305 R HN 0.323 nan 8.270 nan 0.000 0.451 306 V N 0.747 120.739 119.914 0.131 0.000 2.453 306 V HA -0.159 3.961 4.120 0.000 0.000 0.247 306 V C 2.373 178.514 176.094 0.078 0.000 1.048 306 V CA 1.712 64.090 62.300 0.130 0.000 1.049 306 V CB -0.477 31.480 31.823 0.223 0.000 0.672 306 V HN 0.359 nan 8.190 nan 0.000 0.457 307 A N 0.214 123.090 122.820 0.092 0.000 1.873 307 A HA -0.319 4.001 4.320 0.000 0.000 0.218 307 A C 2.294 179.855 177.584 -0.038 0.000 1.193 307 A CA 2.561 54.592 52.037 -0.011 0.000 0.629 307 A CB -0.634 18.338 19.000 -0.046 0.000 0.826 307 A HN 0.437 nan 8.150 nan 0.000 0.447 308 M N 0.023 119.601 119.600 -0.035 0.000 2.065 308 M HA -0.172 4.308 4.480 0.000 0.000 0.259 308 M C 2.286 178.573 176.300 -0.022 0.000 1.069 308 M CA 2.369 57.648 55.300 -0.035 0.000 1.110 308 M CB -1.052 31.525 32.600 -0.039 0.000 1.328 308 M HN 0.421 nan 8.290 nan 0.000 0.405 309 A N 0.641 123.454 122.820 -0.012 0.000 1.883 309 A HA -0.181 4.139 4.320 0.000 0.000 0.217 309 A C 2.119 179.694 177.584 -0.015 0.000 1.186 309 A CA 1.930 53.961 52.037 -0.011 0.000 0.624 309 A CB -1.044 17.953 19.000 -0.004 0.000 0.822 309 A HN 0.607 nan 8.150 nan 0.000 0.444 310 I N -0.034 120.529 120.570 -0.013 0.000 2.151 310 I HA -0.254 3.916 4.170 0.000 0.000 0.243 310 I C 2.718 178.826 176.117 -0.015 0.000 1.080 310 I CA 1.318 62.610 61.300 -0.013 0.000 1.339 310 I CB -0.672 37.322 38.000 -0.009 0.000 1.039 310 I HN 0.385 nan 8.210 nan 0.000 0.409 311 G N 0.853 109.641 108.800 -0.019 0.000 2.505 311 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 311 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 311 G C 1.649 176.540 174.900 -0.015 0.000 1.145 311 G CA 0.779 45.869 45.100 -0.018 0.000 0.761 311 G HN 0.330 nan 8.290 nan 0.000 0.571 312 K N -0.356 120.034 120.400 -0.017 0.000 2.293 312 K HA -0.110 4.210 4.320 0.000 0.000 0.204 312 K C 0.888 177.479 176.600 -0.015 0.000 1.045 312 K CA 0.629 56.906 56.287 -0.016 0.000 0.933 312 K CB -0.419 32.069 32.500 -0.018 0.000 0.736 312 K HN 0.300 nan 8.250 nan 0.000 0.463 313 C N 2.679 121.970 119.300 -0.015 0.000 3.057 313 C HA 0.093 4.553 4.460 0.000 0.000 0.563 313 C C 1.907 176.891 174.990 -0.010 0.000 1.129 313 C CA -0.506 58.503 59.018 -0.015 0.000 1.284 313 C CB -1.882 25.848 27.740 -0.015 0.000 1.532 313 C HN 0.402 nan 8.230 nan 0.000 0.631 314 S N -0.033 115.662 115.700 -0.010 0.000 2.442 314 S HA -0.151 4.319 4.470 0.000 0.000 0.236 314 S C 1.005 175.602 174.600 -0.005 0.000 1.007 314 S CA 1.342 59.539 58.200 -0.006 0.000 0.965 314 S CB -0.138 63.058 63.200 -0.007 0.000 0.773 314 S HN 0.670 nan 8.310 nan 0.000 0.504 315 D N 1.455 121.851 120.400 -0.007 0.000 2.349 315 D HA 0.091 4.731 4.640 0.000 0.000 0.215 315 D C -0.161 176.136 176.300 -0.005 0.000 1.016 315 D CA 0.361 54.357 54.000 -0.006 0.000 0.870 315 D CB -0.191 40.604 40.800 -0.008 0.000 0.917 315 D HN 0.433 nan 8.370 nan 0.000 0.524 316 D N 1.079 121.476 120.400 -0.005 0.000 2.563 316 D HA 0.012 4.652 4.640 0.000 0.000 0.222 316 D C 1.118 177.419 176.300 0.001 0.000 1.145 316 D CA 0.153 54.151 54.000 -0.003 0.000 1.001 316 D CB 0.724 41.521 40.800 -0.005 0.000 1.049 316 D HN 0.106 nan 8.370 nan 0.000 0.515 317 T N -1.624 112.931 114.554 0.002 0.000 3.148 317 T HA -0.109 4.241 4.350 0.000 0.000 0.253 317 T C 0.957 175.662 174.700 0.008 0.000 1.134 317 T CA 0.004 62.107 62.100 0.005 0.000 1.051 317 T CB 0.059 68.930 68.868 0.004 0.000 0.959 317 T HN 0.108 nan 8.240 nan 0.000 0.525 318 D N 0.955 121.360 120.400 0.008 0.000 2.355 318 D HA 0.083 4.723 4.640 0.000 0.000 0.218 318 D C 0.472 176.781 176.300 0.014 0.000 1.004 318 D CA -0.183 53.823 54.000 0.010 0.000 0.880 318 D CB -0.598 40.207 40.800 0.008 0.000 0.911 318 D HN 0.481 nan 8.370 nan 0.000 0.528 319 I N 1.356 121.935 120.570 0.014 0.000 2.363 319 I HA 0.097 4.268 4.170 0.000 0.000 0.292 319 I C -0.112 176.022 176.117 0.029 0.000 1.075 319 I CA -0.222 61.091 61.300 0.021 0.000 1.333 319 I CB 0.522 38.531 38.000 0.015 0.000 1.415 319 I HN -0.150 nan 8.210 nan 0.000 0.502 320 D N 6.064 126.488 120.400 0.041 0.000 2.425 320 D HA 0.125 4.766 4.640 0.000 0.000 0.240 320 D C 0.762 177.114 176.300 0.086 0.000 1.080 320 D CA -0.525 53.506 54.000 0.052 0.000 0.836 320 D CB 1.444 42.269 40.800 0.041 0.000 1.125 320 D HN 0.566 nan 8.370 nan 0.000 0.525 321 Q N 2.150 122.011 119.800 0.103 0.000 2.515 321 Q HA -0.042 4.298 4.340 0.000 0.000 0.212 321 Q C 0.593 176.769 176.000 0.293 0.000 0.970 321 Q CA 0.736 56.646 55.803 0.179 0.000 0.941 321 Q CB 0.374 29.190 28.738 0.129 0.000 0.998 321 Q HN 0.348 nan 8.270 nan 0.000 0.518 322 E N 1.869 122.165 120.200 0.160 0.000 2.046 322 E HA -0.066 4.284 4.350 0.000 0.000 0.190 322 E C 1.810 178.442 176.600 0.054 0.000 0.982 322 E CA 0.904 57.363 56.400 0.097 0.000 0.800 322 E CB 0.023 29.754 29.700 0.051 0.000 0.756 322 E HN 0.468 nan 8.360 nan 0.000 0.449 323 R N 0.450 120.989 120.500 0.064 0.000 2.276 323 R HA 0.080 4.420 4.340 0.000 0.000 0.203 323 R C 0.637 176.973 176.300 0.060 0.000 1.017 323 R CA -0.072 56.050 56.100 0.036 0.000 1.010 323 R CB 0.255 30.573 30.300 0.028 0.000 0.900 323 R HN -0.084 nan 8.270 nan 0.000 0.469 324 V N 1.832 121.836 119.914 0.150 0.000 2.686 324 V HA 0.051 4.171 4.120 0.000 0.000 0.295 324 V C 0.674 176.882 176.094 0.191 0.000 1.055 324 V CA -0.009 62.397 62.300 0.176 0.000 1.050 324 V CB 1.461 33.406 31.823 0.203 0.000 0.984 324 V HN 0.314 nan 8.190 nan 0.000 0.482 325 T N 3.254 117.876 114.554 0.113 0.000 2.918 325 T HA 0.825 5.176 4.350 0.000 0.000 0.286 325 T C -0.836 173.928 174.700 0.107 0.000 1.026 325 T CA -0.669 61.477 62.100 0.077 0.000 1.031 325 T CB 1.625 70.484 68.868 -0.016 0.000 1.046 325 T HN 0.343 nan 8.240 nan 0.000 0.479 326 I N 1.874 122.500 120.570 0.094 0.000 2.571 326 I HA 0.508 4.678 4.170 0.000 0.000 0.289 326 I C -0.309 175.823 176.117 0.025 0.000 1.115 326 I CA -1.014 60.328 61.300 0.071 0.000 1.045 326 I CB 2.221 40.310 38.000 0.148 0.000 1.238 326 I HN 0.839 nan 8.210 nan 0.000 0.424 327 R N 4.698 125.204 120.500 0.010 0.000 2.807 327 R HA 0.719 5.060 4.340 0.000 0.000 0.276 327 R C -1.928 174.398 176.300 0.043 0.000 0.979 327 R CA -0.723 55.395 56.100 0.031 0.000 0.928 327 R CB 1.863 32.144 30.300 -0.032 0.000 1.191 327 R HN 0.288 nan 8.270 nan 0.000 0.471 328 F N 1.696 121.610 119.950 -0.060 0.000 2.426 328 F HA 0.490 5.017 4.527 0.000 0.000 0.348 328 F C 1.243 176.792 175.800 -0.419 0.000 1.124 328 F CA 0.671 58.630 58.000 -0.068 0.000 1.008 328 F CB 2.013 41.065 39.000 0.086 0.000 1.139 328 F HN 1.073 nan 8.300 nan 0.000 0.452 329 G N 3.302 111.720 108.800 -0.637 0.000 2.550 329 G HA2 -0.277 3.683 3.960 0.000 0.000 0.277 329 G HA3 -0.277 3.683 3.960 0.000 0.000 0.277 329 G C 0.570 175.297 174.900 -0.288 0.000 1.190 329 G CA 0.100 44.691 45.100 -0.848 0.000 0.971 329 G HN 0.527 nan 8.290 nan 0.000 0.559 330 E N -0.136 119.943 120.200 -0.202 0.000 2.465 330 E HA 0.312 4.662 4.350 0.000 0.000 0.195 330 E C 0.408 176.964 176.600 -0.072 0.000 1.028 330 E CA 0.184 56.526 56.400 -0.097 0.000 0.899 330 E CB 0.869 30.532 29.700 -0.061 0.000 1.032 330 E HN 0.301 nan 8.360 nan 0.000 0.468 331 V N 2.272 122.143 119.914 -0.071 0.000 2.294 331 V HA 0.089 4.209 4.120 0.000 0.000 0.272 331 V C 0.260 176.332 176.094 -0.036 0.000 1.027 331 V CA -0.623 61.652 62.300 -0.042 0.000 0.823 331 V CB 1.180 32.991 31.823 -0.020 0.000 1.030 331 V HN 0.086 nan 8.190 nan 0.000 0.457 332 E N 3.616 123.781 120.200 -0.059 0.000 2.344 332 E HA 0.189 4.539 4.350 0.000 0.000 0.270 332 E C 0.586 177.100 176.600 -0.143 0.000 1.021 332 E CA -0.066 56.284 56.400 -0.084 0.000 0.887 332 E CB 1.316 30.959 29.700 -0.096 0.000 0.997 332 E HN 0.611 nan 8.360 nan 0.000 0.429 333 V N 2.455 122.231 119.914 -0.230 0.000 3.432 333 V HA 0.311 4.431 4.120 0.000 0.000 0.298 333 V C -0.558 175.011 176.094 -0.875 0.000 1.464 333 V CA -0.426 61.584 62.300 -0.483 0.000 1.046 333 V CB -0.260 31.283 31.823 -0.467 0.000 0.887 333 V HN 0.607 nan 8.190 nan 0.000 0.441 334 Y N 1.403 121.267 120.300 -0.727 0.000 2.332 334 Y HA 0.738 5.288 4.550 0.000 0.000 0.325 334 Y C -3.092 172.636 175.900 -0.286 0.000 1.054 334 Y CA -2.717 54.995 58.100 -0.648 0.000 1.119 334 Y CB 2.431 40.513 38.460 -0.629 0.000 1.168 334 Y HN 0.006 nan 8.280 nan 0.000 0.439 335 P HA -0.031 nan 4.420 nan 0.000 0.253 335 P C -2.179 174.898 177.300 -0.372 0.000 1.159 335 P CA -0.144 62.557 63.100 -0.663 0.000 0.779 335 P CB -0.042 31.376 31.700 -0.471 0.000 0.745 345 D N -0.705 119.695 120.400 0.001 0.000 2.242 345 D HA -0.037 4.603 4.640 0.000 0.000 0.190 345 D C 2.453 178.757 176.300 0.005 0.000 1.012 345 D CA 4.638 58.641 54.000 0.005 0.000 0.875 345 D CB -1.301 39.502 40.800 0.004 0.000 0.922 345 D HN 1.681 nan 8.370 nan 0.000 0.448 346 A N -0.271 122.551 122.820 0.003 0.000 1.929 346 A HA -0.062 4.258 4.320 0.000 0.000 0.221 346 A C 2.479 180.067 177.584 0.006 0.000 1.211 346 A CA 2.208 54.247 52.037 0.004 0.000 0.657 346 A CB -0.580 18.420 19.000 -0.000 0.000 0.827 346 A HN 0.667 nan 8.150 nan 0.000 0.462 347 L N -2.063 119.161 121.223 0.002 0.000 2.307 347 L HA 0.013 4.353 4.340 0.000 0.000 0.211 347 L C 3.088 179.964 176.870 0.008 0.000 1.099 347 L CA 0.630 55.470 54.840 0.001 0.000 0.816 347 L CB -0.817 41.235 42.059 -0.010 0.000 0.952 347 L HN 0.546 nan 8.230 nan 0.000 0.455 348 R N 1.198 121.704 120.500 0.009 0.000 2.264 348 R HA -0.249 4.091 4.340 0.000 0.000 0.223 348 R C 2.300 178.612 176.300 0.021 0.000 1.090 348 R CA 2.339 58.447 56.100 0.014 0.000 0.857 348 R CB -1.915 28.393 30.300 0.013 0.000 0.835 348 R HN 0.430 nan 8.270 nan 0.000 0.428 349 A N 0.075 122.907 122.820 0.020 0.000 2.125 349 A HA 0.318 4.638 4.320 0.000 0.000 0.219 349 A C 2.769 180.375 177.584 0.038 0.000 1.156 349 A CA 1.830 53.882 52.037 0.025 0.000 0.671 349 A CB -0.788 18.224 19.000 0.019 0.000 0.794 349 A HN 1.354 nan 8.150 nan 0.000 0.459 350 A N -0.382 122.460 122.820 0.036 0.000 1.933 350 A HA -0.002 4.318 4.320 0.000 0.000 0.218 350 A C 2.199 179.831 177.584 0.080 0.000 1.175 350 A CA 1.777 53.841 52.037 0.046 0.000 0.628 350 A CB -0.802 18.212 19.000 0.024 0.000 0.814 350 A HN 0.356 nan 8.150 nan 0.000 0.444 351 V N -0.081 119.877 119.914 0.072 0.000 2.237 351 V HA -0.233 3.887 4.120 0.000 0.000 0.245 351 V C 3.011 179.188 176.094 0.137 0.000 1.046 351 V CA 1.895 64.261 62.300 0.111 0.000 1.007 351 V CB -1.568 30.286 31.823 0.052 0.000 0.638 351 V HN 0.651 nan 8.190 nan 0.000 0.445 352 A N 0.300 123.163 122.820 0.072 0.000 1.862 352 A HA -0.318 4.002 4.320 0.000 0.000 0.217 352 A C 1.995 179.615 177.584 0.060 0.000 1.251 352 A CA 2.287 54.352 52.037 0.047 0.000 0.673 352 A CB -0.945 18.073 19.000 0.030 0.000 0.843 352 A HN 0.527 nan 8.150 nan 0.000 0.458 353 E N -0.742 119.494 120.200 0.061 0.000 2.448 353 E HA -0.190 4.160 4.350 0.000 0.000 0.203 353 E C 1.466 178.112 176.600 0.077 0.000 1.046 353 E CA 1.416 57.848 56.400 0.054 0.000 0.871 353 E CB -0.688 29.043 29.700 0.051 0.000 0.790 353 E HN 0.943 nan 8.360 nan 0.000 0.545 354 H N -0.372 118.724 119.070 0.043 0.000 2.329 354 H HA 0.020 4.576 4.556 0.000 0.000 0.306 354 H C 1.698 177.072 175.328 0.077 0.000 1.062 354 H CA 0.859 56.946 56.048 0.066 0.000 1.364 354 H CB -0.179 29.638 29.762 0.092 0.000 1.409 354 H HN 0.065 nan 8.280 nan 0.000 0.519 355 L N 0.741 121.925 121.223 -0.066 0.000 2.362 355 L HA 0.056 4.396 4.340 0.000 0.000 0.219 355 L C 2.006 178.828 176.870 -0.080 0.000 1.134 355 L CA 1.157 55.950 54.840 -0.079 0.000 0.807 355 L CB -0.465 41.620 42.059 0.044 0.000 0.927 355 L HN 0.227 nan 8.230 nan 0.000 0.447 356 R N -1.102 119.362 120.500 -0.060 0.000 2.236 356 R HA 0.085 4.425 4.340 0.000 0.000 0.208 356 R C 1.236 177.504 176.300 -0.054 0.000 1.036 356 R CA 0.495 56.568 56.100 -0.045 0.000 1.001 356 R CB -0.271 30.015 30.300 -0.023 0.000 0.896 356 R HN 0.406 nan 8.270 nan 0.000 0.464 357 G N 0.522 109.271 108.800 -0.085 0.000 2.621 357 G HA2 -0.048 3.912 3.960 0.000 0.000 0.271 357 G HA3 -0.048 3.912 3.960 0.000 0.000 0.271 357 G C 0.097 174.960 174.900 -0.061 0.000 1.236 357 G CA -0.232 44.827 45.100 -0.069 0.000 0.958 357 G HN 0.251 nan 8.290 nan 0.000 0.512 358 D N -1.575 118.805 120.400 -0.033 0.000 2.340 358 D HA 0.012 4.652 4.640 0.000 0.000 0.220 358 D C 0.168 176.465 176.300 -0.005 0.000 1.039 358 D CA 0.373 54.366 54.000 -0.011 0.000 0.866 358 D CB 0.356 41.157 40.800 0.001 0.000 0.913 358 D HN 0.447 nan 8.370 nan 0.000 0.523 359 E N 0.357 120.542 120.200 -0.025 0.000 2.302 359 E HA 0.363 4.713 4.350 0.000 0.000 0.263 359 E C -1.287 175.292 176.600 -0.034 0.000 0.897 359 E CA -0.629 55.773 56.400 0.004 0.000 0.809 359 E CB 2.719 32.438 29.700 0.032 0.000 1.270 359 E HN -0.110 nan 8.360 nan 0.000 0.410 360 V N 2.812 122.723 119.914 -0.007 0.000 2.483 360 V HA 0.425 4.545 4.120 0.000 0.000 0.295 360 V C -0.159 176.021 176.094 0.144 0.000 1.035 360 V CA -0.770 61.537 62.300 0.010 0.000 0.896 360 V CB 1.945 33.801 31.823 0.055 0.000 0.986 360 V HN 0.390 nan 8.190 nan 0.000 0.447 361 V N 5.799 125.908 119.914 0.325 0.000 2.483 361 V HA 0.510 4.630 4.120 0.000 0.000 0.297 361 V C -0.376 175.689 176.094 -0.048 0.000 1.027 361 V CA -0.382 61.985 62.300 0.111 0.000 0.855 361 V CB 1.821 33.703 31.823 0.099 0.000 0.995 361 V HN 0.676 nan 8.190 nan 0.000 0.424 362 I N 4.221 124.669 120.570 -0.203 0.000 2.328 362 I HA 0.529 4.700 4.170 0.000 0.000 0.287 362 I C 0.829 176.820 176.117 -0.210 0.000 1.012 362 I CA -0.191 60.882 61.300 -0.378 0.000 1.195 362 I CB 1.578 39.293 38.000 -0.476 0.000 1.350 362 I HN 0.730 nan 8.210 nan 0.000 0.464 363 G N 7.596 116.296 108.800 -0.167 0.000 2.332 363 G HA2 0.722 4.682 3.960 0.000 0.000 0.310 363 G HA3 0.722 4.682 3.960 0.000 0.000 0.310 363 G C -0.641 174.215 174.900 -0.073 0.000 1.123 363 G CA -0.344 44.697 45.100 -0.100 0.000 0.873 363 G HN 0.512 nan 8.290 nan 0.000 0.460 364 I N 2.050 122.589 120.570 -0.052 0.000 2.478 364 I HA 0.280 4.450 4.170 0.000 0.000 0.287 364 I C -1.189 174.923 176.117 -0.009 0.000 1.042 364 I CA -0.696 60.590 61.300 -0.023 0.000 1.067 364 I CB 2.443 40.429 38.000 -0.023 0.000 1.233 364 I HN 0.362 nan 8.210 nan 0.000 0.431 365 D N 6.507 126.910 120.400 0.005 0.000 2.375 365 D HA 0.377 5.017 4.640 0.000 0.000 0.247 365 D C 0.236 176.549 176.300 0.021 0.000 1.061 365 D CA -0.419 53.585 54.000 0.006 0.000 0.834 365 D CB 2.385 43.182 40.800 -0.005 0.000 1.247 365 D HN 0.480 nan 8.370 nan 0.000 0.489 366 L N 2.614 123.848 121.223 0.017 0.000 2.585 366 L HA 0.220 4.560 4.340 0.000 0.000 0.226 366 L C 1.241 178.124 176.870 0.021 0.000 1.113 366 L CA -0.016 54.838 54.840 0.024 0.000 0.876 366 L CB -0.079 41.991 42.059 0.019 0.000 1.072 366 L HN 0.630 nan 8.230 nan 0.000 0.468 367 A N 0.720 123.547 122.820 0.012 0.000 2.415 367 A HA -0.228 4.092 4.320 0.000 0.000 0.292 367 A C 0.932 178.521 177.584 0.008 0.000 1.452 367 A CA 1.092 53.134 52.037 0.007 0.000 0.750 367 A CB -1.872 17.132 19.000 0.006 0.000 1.099 367 A HN 0.514 nan 8.150 nan 0.000 0.391 368 I N -2.380 118.195 120.570 0.008 0.000 3.518 368 I HA 0.491 4.661 4.170 0.000 0.000 0.260 368 I C 1.421 177.541 176.117 0.005 0.000 1.148 368 I CA 0.826 62.131 61.300 0.008 0.000 1.440 368 I CB 0.177 38.183 38.000 0.010 0.000 1.485 368 I HN 0.757 nan 8.210 nan 0.000 0.456 369 A N 0.178 123.001 122.820 0.005 0.000 5.139 369 A HA 0.533 4.853 4.320 0.000 0.000 0.164 369 A C -0.253 177.334 177.584 0.004 0.000 0.803 369 A CA 0.538 52.578 52.037 0.004 0.000 1.038 369 A CB -0.560 18.444 19.000 0.006 0.000 2.123 369 A HN 0.136 nan 8.150 nan 0.000 0.998 370 D N -0.144 120.258 120.400 0.005 0.000 2.431 370 D HA 0.470 5.110 4.640 0.000 0.000 0.213 370 D C 0.822 177.127 176.300 0.008 0.000 1.130 370 D CA 0.577 54.578 54.000 0.002 0.000 0.834 370 D CB 0.049 40.848 40.800 -0.002 0.000 0.985 370 D HN 1.255 nan 8.370 nan 0.000 0.504 371 G N 0.063 108.873 108.800 0.017 0.000 2.272 371 G HA2 0.513 4.473 3.960 0.000 0.000 0.247 371 G HA3 0.513 4.473 3.960 0.000 0.000 0.247 371 G C 0.143 175.066 174.900 0.039 0.000 1.272 371 G CA 0.781 45.901 45.100 0.033 0.000 0.921 371 G HN 1.054 nan 8.290 nan 0.000 0.495 372 A N 1.714 124.565 122.820 0.052 0.000 2.475 372 A HA 0.864 5.184 4.320 0.000 0.000 0.301 372 A C -1.460 176.179 177.584 0.091 0.000 1.059 372 A CA -0.629 51.432 52.037 0.040 0.000 0.710 372 A CB 1.720 20.709 19.000 -0.018 0.000 1.288 372 A HN 0.926 nan 8.150 nan 0.000 0.408 373 F N 0.299 120.222 119.950 -0.044 0.000 2.652 373 F HA 0.479 5.006 4.527 0.000 0.000 0.320 373 F C -0.237 175.508 175.800 -0.092 0.000 1.115 373 F CA 0.171 58.139 58.000 -0.053 0.000 1.053 373 F CB 2.190 41.162 39.000 -0.048 0.000 1.297 373 F HN 0.553 nan 8.300 nan 0.000 0.471 374 T N 4.815 119.322 114.554 -0.078 0.000 2.829 374 T HA 0.697 5.048 4.350 0.000 0.000 0.282 374 T C -0.766 173.869 174.700 -0.110 0.000 0.990 374 T CA -0.550 61.462 62.100 -0.147 0.000 1.028 374 T CB 1.395 70.091 68.868 -0.287 0.000 0.951 374 T HN 0.592 nan 8.240 nan 0.000 0.460 375 V N 1.015 120.746 119.914 -0.304 0.000 3.001 375 V HA 0.802 4.922 4.120 0.000 0.000 0.314 375 V C -1.856 173.881 176.094 -0.596 0.000 1.099 375 V CA -1.173 60.956 62.300 -0.286 0.000 0.989 375 V CB 1.472 33.261 31.823 -0.056 0.000 1.040 375 V HN 0.802 nan 8.190 nan 0.000 0.434 376 Y N 1.671 121.984 120.300 0.022 0.000 2.509 376 Y HA 0.987 5.537 4.550 0.000 0.000 0.341 376 Y C 0.817 176.716 175.900 -0.002 0.000 1.038 376 Y CA 0.255 58.354 58.100 -0.001 0.000 1.089 376 Y CB 2.441 40.886 38.460 -0.026 0.000 1.241 376 Y HN 1.218 nan 8.280 nan 0.000 0.468 377 G N -0.539 108.344 108.800 0.140 0.000 2.578 377 G HA2 0.552 4.512 3.960 0.000 0.000 0.302 377 G HA3 0.552 4.512 3.960 0.000 0.000 0.302 377 G C -1.512 173.432 174.900 0.073 0.000 1.243 377 G CA -0.285 44.864 45.100 0.083 0.000 0.843 377 G HN 1.113 nan 8.290 nan 0.000 0.486 378 C N -0.426 118.902 119.300 0.047 0.000 3.318 378 C HA 0.790 5.251 4.460 0.000 0.000 0.322 378 C C -0.794 174.215 174.990 0.032 0.000 1.398 378 C CA -0.504 58.543 59.018 0.049 0.000 1.339 378 C CB 1.255 29.029 27.740 0.057 0.000 1.668 378 C HN 1.052 nan 8.230 nan 0.000 0.462 379 D N 0.865 121.300 120.400 0.057 0.000 2.360 379 D HA 0.424 5.064 4.640 0.000 0.000 0.242 379 D C -0.542 175.746 176.300 -0.019 0.000 1.184 379 D CA -0.246 53.791 54.000 0.062 0.000 0.930 379 D CB 0.599 41.493 40.800 0.157 0.000 1.161 379 D HN 0.670 nan 8.370 nan 0.000 0.447 380 L N 0.783 121.957 121.223 -0.082 0.000 2.296 380 L HA 0.539 4.879 4.340 0.000 0.000 0.286 380 L C -0.289 176.392 176.870 -0.316 0.000 1.023 380 L CA -0.117 54.613 54.840 -0.183 0.000 0.812 380 L CB 0.933 42.887 42.059 -0.174 0.000 1.223 380 L HN 0.808 nan 8.230 nan 0.000 0.421 381 T N -0.049 114.329 114.554 -0.294 0.000 2.887 381 T HA 0.447 4.797 4.350 0.000 0.000 0.292 381 T C 0.639 175.227 174.700 -0.186 0.000 1.087 381 T CA -0.600 61.194 62.100 -0.510 0.000 1.009 381 T CB 1.159 69.853 68.868 -0.291 0.000 1.203 381 T HN 0.637 nan 8.240 nan 0.000 0.518 382 E N 0.558 120.681 120.200 -0.129 0.000 2.204 382 E HA -0.056 4.295 4.350 0.000 0.000 0.195 382 E C 2.138 178.760 176.600 0.037 0.000 0.990 382 E CA 1.135 57.532 56.400 -0.004 0.000 0.821 382 E CB -0.515 29.202 29.700 0.028 0.000 0.750 382 E HN 0.877 nan 8.360 nan 0.000 0.477 383 G N 0.290 109.112 108.800 0.037 0.000 2.422 383 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 383 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 383 G C 1.333 176.271 174.900 0.063 0.000 1.140 383 G CA 0.485 45.616 45.100 0.051 0.000 0.775 383 G HN 0.274 nan 8.290 nan 0.000 0.545 384 Y N 1.265 121.548 120.300 -0.028 0.000 2.163 384 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 384 Y C 2.770 178.669 175.900 -0.002 0.000 1.136 384 Y CA 1.519 59.608 58.100 -0.017 0.000 1.147 384 Y CB -0.124 38.316 38.460 -0.033 0.000 0.987 384 Y HN 0.038 nan 8.280 nan 0.000 0.509 385 V N 0.203 120.248 119.914 0.218 0.000 2.515 385 V HA -0.228 3.892 4.120 0.000 0.000 0.250 385 V C 2.317 178.448 176.094 0.060 0.000 1.058 385 V CA 2.026 64.419 62.300 0.154 0.000 1.064 385 V CB -0.620 31.270 31.823 0.112 0.000 0.675 385 V HN 0.248 nan 8.190 nan 0.000 0.461 386 R N -0.543 119.988 120.500 0.051 0.000 2.062 386 R HA -0.004 4.336 4.340 0.000 0.000 0.229 386 R C 2.361 178.707 176.300 0.077 0.000 1.128 386 R CA 1.109 57.242 56.100 0.054 0.000 0.960 386 R CB -0.396 29.941 30.300 0.061 0.000 0.855 386 R HN 0.311 nan 8.270 nan 0.000 0.432 387 L N 1.243 122.488 121.223 0.037 0.000 1.971 387 L HA -0.248 4.092 4.340 0.000 0.000 0.215 387 L C 1.477 178.366 176.870 0.032 0.000 1.072 387 L CA 1.893 56.752 54.840 0.032 0.000 0.758 387 L CB -0.691 41.293 42.059 -0.125 0.000 0.889 387 L HN 0.361 nan 8.230 nan 0.000 0.433 388 N N -0.255 118.377 118.700 -0.112 0.000 2.459 388 N HA -0.088 4.652 4.740 0.000 0.000 0.181 388 N C 1.869 177.370 175.510 -0.015 0.000 1.046 388 N CA 1.120 54.105 53.050 -0.108 0.000 0.904 388 N CB 0.181 38.506 38.487 -0.270 0.000 0.964 388 N HN 0.439 nan 8.380 nan 0.000 0.444 389 S N 1.151 116.856 115.700 0.008 0.000 2.371 389 S HA -0.025 4.445 4.470 0.000 0.000 0.224 389 S C 1.567 176.158 174.600 -0.015 0.000 1.029 389 S CA 0.919 59.123 58.200 0.008 0.000 0.978 389 S CB -0.047 63.159 63.200 0.011 0.000 0.833 389 S HN 0.240 nan 8.310 nan 0.000 0.466 390 E N -0.773 119.416 120.200 -0.018 0.000 2.496 390 E HA 0.363 4.714 4.350 0.000 0.000 0.200 390 E C -1.464 174.892 176.600 -0.407 0.000 1.016 390 E CA -0.169 56.117 56.400 -0.189 0.000 0.962 390 E CB 0.336 29.894 29.700 -0.236 0.000 1.071 390 E HN 0.655 nan 8.360 nan 0.000 0.457 391 Y N -0.412 119.868 120.300 -0.033 0.000 2.072 391 Y HA -0.060 4.491 4.550 0.000 0.000 0.311 391 Y C 0.206 176.079 175.900 -0.046 0.000 1.223 391 Y CA -0.195 57.883 58.100 -0.036 0.000 1.599 391 Y CB 0.299 38.733 38.460 -0.044 0.000 1.302 391 Y HN 0.216 nan 8.280 nan 0.000 0.372 392 T N -1.215 113.405 114.554 0.111 0.000 5.615 392 T HA 0.042 4.392 4.350 0.000 0.000 0.178 392 T C 0.129 174.860 174.700 0.050 0.000 1.695 392 T CA 0.525 62.689 62.100 0.107 0.000 1.283 392 T CB -1.663 67.253 68.868 0.079 0.000 2.617 392 T HN 2.498 nan 8.240 nan 0.000 0.220 393 T N 0.000 114.574 114.554 0.034 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.102 62.100 0.003 0.000 1.349 393 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658