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 3iv1_1_B DATA FIRST_RESID 227 DATA SEQUENCE GSSLISAVSD KLRWRXKEEX DRAQAELNAL KRTEEDLKKG HQKLEEXVTR DATA SEQUENCE LDQEVAEVDK NIELLKKKDE ELSSALEK 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 227 G HA2 0.000 nan 3.960 nan 0.000 0.000 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 227 G C 0.000 174.899 174.900 -0.002 0.000 0.000 227 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 228 S N 0.231 115.930 115.700 -0.002 0.000 2.513 228 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 228 S C 0.946 175.545 174.600 -0.002 0.000 1.254 228 S CA 0.610 58.809 58.200 -0.002 0.000 1.053 228 S CB 1.031 64.229 63.200 -0.002 0.000 0.958 228 S HN 1.407 nan 8.310 nan 0.000 0.491 229 S N 5.016 120.713 115.700 -0.003 0.000 2.601 229 S HA 0.249 4.719 4.470 -0.000 0.000 0.244 229 S C 1.217 175.815 174.600 -0.003 0.000 1.001 229 S CA -0.495 57.703 58.200 -0.003 0.000 0.984 229 S CB -0.363 62.834 63.200 -0.005 0.000 0.842 229 S HN 0.697 nan 8.310 nan 0.000 0.474 230 L N 0.565 121.786 121.223 -0.003 0.000 2.027 230 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 230 L C 2.381 179.251 176.870 0.001 0.000 1.074 230 L CA 1.372 56.211 54.840 -0.002 0.000 0.745 230 L CB -0.693 41.365 42.059 -0.002 0.000 0.898 230 L HN 0.334 nan 8.230 nan 0.000 0.433 231 I N 0.078 120.650 120.570 0.003 0.000 2.163 231 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 231 I C 2.873 178.995 176.117 0.007 0.000 1.085 231 I CA 1.774 63.077 61.300 0.006 0.000 1.347 231 I CB -0.317 37.686 38.000 0.006 0.000 1.044 231 I HN 0.393 nan 8.210 nan 0.000 0.408 232 S N 1.196 116.900 115.700 0.006 0.000 2.368 232 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 232 S C 2.235 176.840 174.600 0.008 0.000 1.029 232 S CA 0.864 59.068 58.200 0.007 0.000 0.988 232 S CB -0.582 62.621 63.200 0.005 0.000 0.838 232 S HN 0.403 nan 8.310 nan 0.000 0.462 233 A N 1.482 124.303 122.820 0.001 0.000 1.877 233 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 233 A C 2.459 180.045 177.584 0.003 0.000 1.186 233 A CA 1.669 53.703 52.037 -0.005 0.000 0.620 233 A CB -1.203 17.790 19.000 -0.013 0.000 0.822 233 A HN 0.452 nan 8.150 nan 0.000 0.443 234 V N -0.552 119.367 119.914 0.008 0.000 2.343 234 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 234 V C 2.840 178.951 176.094 0.029 0.000 1.051 234 V CA 2.334 64.644 62.300 0.016 0.000 1.036 234 V CB -0.451 31.380 31.823 0.013 0.000 0.654 234 V HN 0.663 nan 8.190 nan 0.000 0.451 235 S N -0.551 115.165 115.700 0.026 0.000 2.368 235 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 235 S C 1.723 176.352 174.600 0.047 0.000 1.029 235 S CA 1.653 59.873 58.200 0.033 0.000 0.988 235 S CB -0.367 62.847 63.200 0.024 0.000 0.838 235 S HN 0.649 nan 8.310 nan 0.000 0.462 236 D N 1.190 121.616 120.400 0.044 0.000 2.117 236 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 236 D C 1.946 178.308 176.300 0.104 0.000 0.987 236 D CA 0.975 55.011 54.000 0.061 0.000 0.829 236 D CB -0.307 40.512 40.800 0.033 0.000 0.961 236 D HN 0.438 nan 8.370 nan 0.000 0.460 237 K N 0.138 120.587 120.400 0.082 0.000 2.026 237 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 237 K C 2.085 178.808 176.600 0.206 0.000 1.048 237 K CA 0.687 57.045 56.287 0.119 0.000 0.929 237 K CB -0.216 32.315 32.500 0.051 0.000 0.713 237 K HN 0.026 nan 8.250 nan 0.000 0.439 238 L N 1.617 122.917 121.223 0.129 0.000 2.046 238 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 238 L C 2.380 179.313 176.870 0.104 0.000 1.077 238 L CA 1.632 56.536 54.840 0.107 0.000 0.747 238 L CB -0.501 41.596 42.059 0.063 0.000 0.896 238 L HN 0.120 nan 8.230 nan 0.000 0.432 239 R N -1.711 118.853 120.500 0.106 0.000 2.091 239 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 239 R C 2.210 178.572 176.300 0.104 0.000 1.136 239 R CA 2.030 58.181 56.100 0.085 0.000 0.959 239 R CB -0.676 29.673 30.300 0.081 0.000 0.856 239 R HN 0.610 nan 8.270 nan 0.000 0.437 240 W N 1.677 122.977 121.300 -0.000 0.000 2.358 240 W HA -0.105 4.555 4.660 0.000 0.000 0.303 240 W C 0.588 177.107 176.519 -0.000 0.000 1.208 240 W CA 1.154 58.499 57.345 -0.000 0.000 1.274 240 W CB 0.008 29.468 29.460 -0.000 0.000 1.138 240 W HN -0.066 nan 8.180 nan 0.000 0.515 244 E N 2.028 121.973 120.200 -0.425 0.000 2.051 244 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 244 E C 0.463 176.922 176.600 -0.235 0.000 0.991 244 E CA 1.344 57.490 56.400 -0.423 0.000 0.799 244 E CB 0.102 29.409 29.700 -0.655 0.000 0.748 244 E HN 0.266 nan 8.360 nan 0.000 0.449 248 R N 1.431 121.889 120.500 -0.070 0.000 2.092 248 R HA 0.118 4.458 4.340 -0.000 0.000 0.231 248 R C 2.160 178.435 176.300 -0.041 0.000 1.119 248 R CA 1.593 57.662 56.100 -0.052 0.000 0.970 248 R CB -0.101 30.166 30.300 -0.055 0.000 0.864 248 R HN 0.153 nan 8.270 nan 0.000 0.440 249 A N 0.620 123.415 122.820 -0.042 0.000 1.898 249 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 249 A C 2.079 179.646 177.584 -0.029 0.000 1.181 249 A CA 1.329 53.347 52.037 -0.033 0.000 0.620 249 A CB -0.380 18.601 19.000 -0.033 0.000 0.819 249 A HN 0.192 nan 8.150 nan 0.000 0.442 250 Q N 0.001 119.782 119.800 -0.032 0.000 2.084 250 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 250 Q C 2.072 178.058 176.000 -0.024 0.000 0.978 250 Q CA 2.232 58.019 55.803 -0.027 0.000 0.844 250 Q CB -0.655 28.065 28.738 -0.030 0.000 0.898 250 Q HN 0.555 nan 8.270 nan 0.000 0.426 251 A N -0.060 122.745 122.820 -0.026 0.000 1.902 251 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 251 A C 2.054 179.627 177.584 -0.019 0.000 1.181 251 A CA 1.807 53.831 52.037 -0.022 0.000 0.623 251 A CB -0.716 18.270 19.000 -0.023 0.000 0.818 251 A HN 0.435 nan 8.150 nan 0.000 0.443 252 E N 0.059 120.247 120.200 -0.020 0.000 2.077 252 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 252 E C 1.840 178.431 176.600 -0.015 0.000 0.989 252 E CA 1.124 57.514 56.400 -0.017 0.000 0.800 252 E CB -0.371 29.319 29.700 -0.017 0.000 0.746 252 E HN 0.600 nan 8.360 nan 0.000 0.452 253 L N 0.198 121.411 121.223 -0.016 0.000 2.093 253 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 253 L C 2.028 178.890 176.870 -0.014 0.000 1.085 253 L CA 1.280 56.111 54.840 -0.014 0.000 0.755 253 L CB -0.377 41.673 42.059 -0.015 0.000 0.904 253 L HN 0.203 nan 8.230 nan 0.000 0.435 254 N N -0.207 118.484 118.700 -0.015 0.000 2.120 254 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 254 N C 1.941 177.443 175.510 -0.013 0.000 1.024 254 N CA 0.995 54.037 53.050 -0.014 0.000 0.852 254 N CB -0.163 38.316 38.487 -0.014 0.000 1.003 254 N HN 0.311 nan 8.380 nan 0.000 0.424 255 A N 1.098 123.910 122.820 -0.013 0.000 1.930 255 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 255 A C 2.095 179.671 177.584 -0.014 0.000 1.175 255 A CA 0.952 52.981 52.037 -0.013 0.000 0.627 255 A CB -0.577 18.416 19.000 -0.013 0.000 0.815 255 A HN 0.180 nan 8.150 nan 0.000 0.443 256 L N -0.688 120.527 121.223 -0.013 0.000 2.201 256 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 256 L C 2.463 179.324 176.870 -0.014 0.000 1.105 256 L CA 1.076 55.908 54.840 -0.013 0.000 0.775 256 L CB -0.273 41.779 42.059 -0.011 0.000 0.913 256 L HN 0.323 nan 8.230 nan 0.000 0.440 257 K N 0.054 120.446 120.400 -0.014 0.000 2.097 257 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 257 K C 2.187 178.777 176.600 -0.017 0.000 1.050 257 K CA 1.103 57.382 56.287 -0.014 0.000 0.938 257 K CB -0.084 32.409 32.500 -0.012 0.000 0.718 257 K HN 0.353 nan 8.250 nan 0.000 0.442 258 R N 0.140 120.629 120.500 -0.017 0.000 2.115 258 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 258 R C 2.266 178.552 176.300 -0.025 0.000 1.100 258 R CA 1.266 57.355 56.100 -0.019 0.000 0.980 258 R CB -0.302 29.988 30.300 -0.016 0.000 0.875 258 R HN 0.136 nan 8.270 nan 0.000 0.445 259 T N 1.362 115.902 114.554 -0.024 0.000 2.777 259 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 259 T C 1.737 176.413 174.700 -0.040 0.000 1.040 259 T CA 1.591 63.673 62.100 -0.030 0.000 1.141 259 T CB -0.106 68.748 68.868 -0.023 0.000 0.868 259 T HN 0.500 nan 8.240 nan 0.000 0.444 260 E N 1.528 121.708 120.200 -0.032 0.000 2.150 260 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 260 E C 2.066 178.639 176.600 -0.046 0.000 0.985 260 E CA 1.413 57.791 56.400 -0.035 0.000 0.814 260 E CB -0.162 29.526 29.700 -0.019 0.000 0.752 260 E HN 0.649 nan 8.360 nan 0.000 0.466 261 E N 0.857 121.034 120.200 -0.039 0.000 2.072 261 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 261 E C 1.547 178.114 176.600 -0.055 0.000 0.985 261 E CA 1.616 57.993 56.400 -0.038 0.000 0.801 261 E CB 0.011 29.695 29.700 -0.027 0.000 0.750 261 E HN 0.228 nan 8.360 nan 0.000 0.452 262 D N 0.327 120.692 120.400 -0.060 0.000 2.178 262 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 262 D C 1.901 178.127 176.300 -0.124 0.000 0.980 262 D CA 0.593 54.550 54.000 -0.071 0.000 0.842 262 D CB -0.157 40.609 40.800 -0.057 0.000 0.948 262 D HN 0.197 nan 8.370 nan 0.000 0.472 263 L N 0.876 122.002 121.223 -0.162 0.000 2.027 263 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 263 L C 2.142 178.742 176.870 -0.450 0.000 1.074 263 L CA 1.643 56.291 54.840 -0.321 0.000 0.745 263 L CB -0.229 41.691 42.059 -0.232 0.000 0.898 263 L HN -0.157 nan 8.230 nan 0.000 0.433 264 K N -0.630 119.649 120.400 -0.202 0.000 2.009 264 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 264 K C 2.286 178.846 176.600 -0.067 0.000 1.049 264 K CA 1.785 58.018 56.287 -0.090 0.000 0.929 264 K CB -0.102 32.380 32.500 -0.030 0.000 0.714 264 K HN 0.159 nan 8.250 nan 0.000 0.440 265 K N -0.546 119.812 120.400 -0.069 0.000 2.044 265 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 265 K C 2.089 178.667 176.600 -0.036 0.000 1.049 265 K CA 1.700 57.963 56.287 -0.040 0.000 0.927 265 K CB -0.381 32.095 32.500 -0.040 0.000 0.713 265 K HN 0.361 nan 8.250 nan 0.000 0.443 266 G N -0.385 108.364 108.800 -0.085 0.000 2.418 266 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 266 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 266 G C 1.046 175.976 174.900 0.049 0.000 1.158 266 G CA 1.186 46.254 45.100 -0.052 0.000 0.771 266 G HN 0.470 nan 8.290 nan 0.000 0.545 267 H N -0.316 118.754 119.070 -0.001 0.000 2.389 267 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 267 H C 2.883 178.210 175.328 -0.001 0.000 1.081 267 H CA 1.005 57.052 56.048 -0.001 0.000 1.345 267 H CB 0.180 29.941 29.762 -0.001 0.000 1.393 267 H HN 0.373 nan 8.280 nan 0.000 0.520 268 Q N 0.930 120.799 119.800 0.115 0.000 2.050 268 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 268 Q C 2.110 178.136 176.000 0.043 0.000 0.980 268 Q CA 1.131 56.970 55.803 0.061 0.000 0.840 268 Q CB 0.099 28.858 28.738 0.036 0.000 0.898 268 Q HN 0.430 nan 8.270 nan 0.000 0.424 269 K N 0.482 120.904 120.400 0.037 0.000 2.063 269 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 269 K C 2.131 178.750 176.600 0.031 0.000 1.048 269 K CA 1.046 57.349 56.287 0.027 0.000 0.928 269 K CB -0.174 32.337 32.500 0.019 0.000 0.713 269 K HN 0.180 nan 8.250 nan 0.000 0.442 270 L N 0.835 122.086 121.223 0.048 0.000 2.046 270 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 270 L C 2.605 179.491 176.870 0.027 0.000 1.077 270 L CA 1.278 56.142 54.840 0.041 0.000 0.747 270 L CB -0.330 41.763 42.059 0.058 0.000 0.896 270 L HN 0.281 nan 8.230 nan 0.000 0.432 271 E N 0.249 120.467 120.200 0.030 0.000 2.077 271 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 271 E C 0.809 177.416 176.600 0.013 0.000 0.989 271 E CA 0.585 56.995 56.400 0.016 0.000 0.800 271 E CB 0.192 29.904 29.700 0.019 0.000 0.746 271 E HN 0.455 nan 8.360 nan 0.000 0.452 275 T N 0.788 115.343 114.554 0.002 0.000 2.652 275 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 275 T C 1.762 176.463 174.700 0.002 0.000 1.039 275 T CA 2.342 64.443 62.100 0.001 0.000 1.153 275 T CB -0.208 68.661 68.868 0.002 0.000 0.863 275 T HN 0.365 nan 8.240 nan 0.000 0.428 276 R N 0.240 120.742 120.500 0.003 0.000 2.094 276 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 276 R C 2.236 178.537 176.300 0.002 0.000 1.137 276 R CA 1.433 57.535 56.100 0.002 0.000 0.943 276 R CB -0.463 29.839 30.300 0.003 0.000 0.850 276 R HN 0.221 nan 8.270 nan 0.000 0.433 277 L N 0.945 122.169 121.223 0.002 0.000 2.083 277 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 277 L C 1.969 178.839 176.870 0.000 0.000 1.083 277 L CA 1.885 56.725 54.840 0.001 0.000 0.752 277 L CB -0.962 41.097 42.059 0.001 0.000 0.899 277 L HN 0.259 nan 8.230 nan 0.000 0.433 278 D N -1.356 119.044 120.400 -0.000 0.000 2.117 278 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 278 D C 2.185 178.485 176.300 -0.000 0.000 0.987 278 D CA 1.004 55.004 54.000 -0.001 0.000 0.829 278 D CB 0.229 41.028 40.800 -0.001 0.000 0.961 278 D HN 0.217 nan 8.370 nan 0.000 0.460 279 Q N 0.109 119.909 119.800 -0.000 0.000 2.119 279 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 279 Q C 1.963 177.963 176.000 0.000 0.000 0.972 279 Q CA 1.195 56.998 55.803 0.000 0.000 0.847 279 Q CB 0.038 28.776 28.738 0.000 0.000 0.903 279 Q HN 0.405 nan 8.270 nan 0.000 0.433 280 E N -0.954 119.247 120.200 0.000 0.000 2.110 280 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 280 E C 1.895 178.495 176.600 0.000 0.000 0.988 280 E CA 1.273 57.674 56.400 0.000 0.000 0.804 280 E CB 0.074 29.775 29.700 0.001 0.000 0.745 280 E HN 0.139 nan 8.360 nan 0.000 0.458 281 V N 1.303 121.217 119.914 -0.000 0.000 2.295 281 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 281 V C 2.329 178.423 176.094 -0.000 0.000 1.049 281 V CA 1.870 64.170 62.300 -0.000 0.000 1.024 281 V CB -0.754 31.068 31.823 -0.001 0.000 0.648 281 V HN 0.332 nan 8.190 nan 0.000 0.447 282 A N -0.224 122.596 122.820 -0.000 0.000 1.908 282 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 282 A C 2.295 179.878 177.584 -0.000 0.000 1.181 282 A CA 2.137 54.174 52.037 -0.001 0.000 0.627 282 A CB -0.548 18.451 19.000 -0.001 0.000 0.818 282 A HN 0.676 nan 8.150 nan 0.000 0.445 283 E N -0.217 119.983 120.200 -0.000 0.000 2.051 283 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 283 E C 1.842 178.442 176.600 -0.000 0.000 0.991 283 E CA 1.576 57.976 56.400 -0.000 0.000 0.799 283 E CB -0.171 29.529 29.700 0.000 0.000 0.748 283 E HN 0.302 nan 8.360 nan 0.000 0.449 284 V N 1.838 121.752 119.914 -0.000 0.000 2.295 284 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 284 V C 1.964 178.058 176.094 -0.000 0.000 1.049 284 V CA 2.107 64.407 62.300 -0.000 0.000 1.024 284 V CB -0.587 31.236 31.823 -0.000 0.000 0.648 284 V HN 0.321 nan 8.190 nan 0.000 0.447 285 D N -0.059 120.341 120.400 -0.000 0.000 2.116 285 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 285 D C 2.179 178.479 176.300 -0.000 0.000 0.998 285 D CA 1.715 55.714 54.000 -0.000 0.000 0.836 285 D CB -0.187 40.613 40.800 -0.001 0.000 0.951 285 D HN 0.408 nan 8.370 nan 0.000 0.449 286 K N 0.300 120.700 120.400 -0.000 0.000 2.057 286 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 286 K C 1.845 178.445 176.600 -0.000 0.000 1.050 286 K CA 0.891 57.178 56.287 -0.000 0.000 0.935 286 K CB 0.155 32.655 32.500 -0.000 0.000 0.715 286 K HN -0.032 nan 8.250 nan 0.000 0.439 287 N N 1.089 119.789 118.700 -0.000 0.000 2.069 287 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 287 N C 1.875 177.385 175.510 -0.000 0.000 1.031 287 N CA 1.498 54.548 53.050 -0.000 0.000 0.852 287 N CB -0.260 38.227 38.487 -0.000 0.000 1.018 287 N HN 0.240 nan 8.380 nan 0.000 0.423 288 I N 1.494 122.064 120.570 -0.000 0.000 2.179 288 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 288 I C 2.150 178.267 176.117 -0.000 0.000 1.088 288 I CA 1.155 62.455 61.300 -0.000 0.000 1.357 288 I CB -0.263 37.737 38.000 -0.000 0.000 1.051 288 I HN 0.169 nan 8.210 nan 0.000 0.409 289 E N 0.701 120.900 120.200 -0.000 0.000 2.085 289 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 289 E C 2.311 178.911 176.600 -0.000 0.000 0.994 289 E CA 1.250 57.649 56.400 -0.000 0.000 0.801 289 E CB -0.113 29.587 29.700 -0.000 0.000 0.743 289 E HN 0.442 nan 8.360 nan 0.000 0.453 290 L N 0.342 121.565 121.223 -0.000 0.000 2.093 290 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 290 L C 2.314 179.184 176.870 -0.000 0.000 1.085 290 L CA 0.808 55.648 54.840 -0.000 0.000 0.755 290 L CB -0.189 41.870 42.059 -0.000 0.000 0.904 290 L HN 0.156 nan 8.230 nan 0.000 0.435 291 L N -0.775 120.448 121.223 -0.000 0.000 2.156 291 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 291 L C 2.532 179.402 176.870 -0.000 0.000 1.095 291 L CA 1.120 55.960 54.840 -0.000 0.000 0.770 291 L CB -0.413 41.646 42.059 -0.000 0.000 0.914 291 L HN 0.177 nan 8.230 nan 0.000 0.439 292 K N 0.175 120.575 120.400 -0.000 0.000 2.057 292 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 292 K C 2.172 178.772 176.600 -0.000 0.000 1.050 292 K CA 1.150 57.437 56.287 -0.000 0.000 0.935 292 K CB 0.006 32.506 32.500 -0.000 0.000 0.715 292 K HN 0.175 nan 8.250 nan 0.000 0.439 293 K N 0.741 121.141 120.400 -0.000 0.000 2.057 293 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 293 K C 2.092 178.692 176.600 -0.000 0.000 1.049 293 K CA 1.014 57.301 56.287 -0.000 0.000 0.931 293 K CB 0.120 32.620 32.500 -0.000 0.000 0.714 293 K HN -0.087 nan 8.250 nan 0.000 0.440 294 K N 1.096 121.496 120.400 -0.000 0.000 2.097 294 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 294 K C 1.534 178.133 176.600 -0.000 0.000 1.049 294 K CA 1.465 57.752 56.287 -0.000 0.000 0.933 294 K CB -0.224 32.276 32.500 -0.000 0.000 0.717 294 K HN 0.131 nan 8.250 nan 0.000 0.442 295 D N 0.675 121.075 120.400 -0.000 0.000 2.178 295 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 295 D C 1.734 178.034 176.300 -0.000 0.000 0.974 295 D CA 0.841 54.841 54.000 -0.000 0.000 0.841 295 D CB 0.097 40.897 40.800 -0.000 0.000 0.953 295 D HN 0.329 nan 8.370 nan 0.000 0.478 296 E N 0.411 120.611 120.200 -0.000 0.000 2.110 296 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 296 E C 1.860 178.460 176.600 -0.000 0.000 0.988 296 E CA 0.713 57.113 56.400 -0.000 0.000 0.804 296 E CB 0.028 29.728 29.700 -0.000 0.000 0.745 296 E HN 0.426 nan 8.360 nan 0.000 0.458 297 E N 0.373 120.573 120.200 -0.000 0.000 2.107 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 297 E C 2.049 178.649 176.600 -0.000 0.000 0.982 297 E CA 0.466 56.866 56.400 -0.000 0.000 0.809 297 E CB 0.051 29.750 29.700 -0.000 0.000 0.756 297 E HN 0.098 nan 8.360 nan 0.000 0.459 298 L N 0.788 122.011 121.223 -0.000 0.000 2.027 298 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 298 L C 2.339 179.209 176.870 -0.000 0.000 1.074 298 L CA 1.469 56.309 54.840 -0.000 0.000 0.745 298 L CB -0.257 41.802 42.059 -0.000 0.000 0.898 298 L HN -0.036 nan 8.230 nan 0.000 0.433 299 S N -1.398 114.302 115.700 -0.000 0.000 2.399 299 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 299 S C 2.044 176.644 174.600 -0.000 0.000 1.022 299 S CA 1.289 59.489 58.200 -0.000 0.000 0.983 299 S CB -0.267 62.933 63.200 -0.000 0.000 0.803 299 S HN 0.399 nan 8.310 nan 0.000 0.480 300 S N 1.201 116.901 115.700 -0.000 0.000 2.474 300 S HA 0.076 4.545 4.470 -0.000 0.000 0.235 300 S C 1.865 176.465 174.600 -0.000 0.000 0.997 300 S CA 0.740 58.940 58.200 -0.000 0.000 0.949 300 S CB -0.184 63.016 63.200 -0.000 0.000 0.766 300 S HN 0.614 nan 8.310 nan 0.000 0.517 301 A N 0.404 123.224 122.820 -0.000 0.000 2.238 301 A HA 0.367 4.687 4.320 -0.000 0.000 0.210 301 A C 0.689 178.273 177.584 -0.000 0.000 1.179 301 A CA -0.045 51.992 52.037 -0.000 0.000 0.827 301 A CB -0.103 18.896 19.000 -0.000 0.000 0.856 301 A HN 0.375 nan 8.150 nan 0.000 0.488 302 L N 0.899 122.122 121.223 -0.000 0.000 2.436 302 L HA 0.173 4.513 4.340 -0.000 0.000 0.265 302 L C 0.072 176.942 176.870 -0.000 0.000 1.168 302 L CA -0.671 54.169 54.840 -0.000 0.000 0.815 302 L CB 0.432 42.491 42.059 -0.000 0.000 1.109 302 L HN 0.193 nan 8.230 nan 0.000 0.462 303 E N 2.872 123.072 120.200 -0.000 0.000 2.344 303 E HA 0.245 4.595 4.350 -0.000 0.000 0.270 303 E C -0.672 175.928 176.600 -0.000 0.000 1.021 303 E CA 0.198 56.598 56.400 -0.000 0.000 0.887 303 E CB 1.096 30.796 29.700 -0.000 0.000 0.997 303 E HN 0.412 nan 8.360 nan 0.000 0.429 304 K N 0.000 120.400 120.400 -0.000 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 304 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543