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 1ysa_1_D DATA FIRST_RESID 224 DATA SEQUENCE MKDPAALKRA RNTEAARRSR ARKLQRMKQL EDKVEELLSK NYHLENEVAR DATA SEQUENCE LKKLVGE 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 224 M HA 0.000 nan 4.480 nan 0.000 0.227 224 M C 0.000 176.300 176.300 -0.000 0.000 1.140 224 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 224 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 225 K N 0.166 120.566 120.400 -0.000 0.000 1.857 225 K HA 0.289 4.614 4.320 0.009 0.000 0.252 225 K C -1.102 175.498 176.600 -0.000 0.000 0.924 225 K CA -0.055 56.232 56.287 -0.000 0.000 0.788 225 K CB 0.524 33.024 32.500 -0.000 0.000 1.861 225 K HN 0.094 nan 8.250 nan 0.000 0.658 226 D N 1.269 121.669 120.400 -0.000 0.000 3.134 226 D HA 0.120 4.765 4.640 0.009 0.000 0.248 226 D C -1.848 174.452 176.300 -0.000 0.000 1.273 226 D CA -1.207 52.792 54.000 -0.000 0.000 0.904 226 D CB -0.108 40.692 40.800 -0.000 0.000 1.089 226 D HN 0.125 nan 8.370 nan 0.000 0.478 227 P HA -0.076 nan 4.420 nan 0.000 0.211 227 P C 1.625 178.925 177.300 -0.000 0.000 1.179 227 P CA 1.708 64.808 63.100 -0.000 0.000 0.910 227 P CB 0.023 31.723 31.700 -0.000 0.000 0.785 228 A N 0.054 122.874 122.820 -0.000 0.000 1.972 228 A HA -0.045 4.280 4.320 0.009 0.000 0.219 228 A C 2.322 179.906 177.584 -0.000 0.000 1.169 228 A CA 1.891 53.928 52.037 -0.000 0.000 0.635 228 A CB -1.626 17.374 19.000 -0.000 0.000 0.810 228 A HN 0.209 nan 8.150 nan 0.000 0.446 229 A N -0.922 121.897 122.820 -0.000 0.000 2.186 229 A HA -0.029 4.296 4.320 0.009 0.000 0.219 229 A C 1.971 179.555 177.584 -0.000 0.000 1.159 229 A CA 1.627 53.664 52.037 -0.000 0.000 0.680 229 A CB -0.436 18.564 19.000 -0.000 0.000 0.787 229 A HN 0.507 nan 8.150 nan 0.000 0.467 230 L N -0.564 120.659 121.223 -0.000 0.000 2.095 230 L HA 0.022 4.367 4.340 0.009 0.000 0.204 230 L C 2.213 179.083 176.870 -0.000 0.000 1.080 230 L CA 2.100 56.940 54.840 -0.000 0.000 0.759 230 L CB -0.557 41.502 42.059 -0.000 0.000 0.914 230 L HN 0.391 nan 8.230 nan 0.000 0.439 231 K N -0.692 119.708 120.400 -0.000 0.000 2.032 231 K HA -0.201 4.124 4.320 0.009 0.000 0.209 231 K C 2.209 178.809 176.600 -0.000 0.000 1.048 231 K CA 1.607 57.894 56.287 -0.000 0.000 0.927 231 K CB 0.016 32.516 32.500 -0.000 0.000 0.712 231 K HN 0.295 nan 8.250 nan 0.000 0.441 232 R N -0.137 120.363 120.500 -0.000 0.000 2.061 232 R HA -0.067 4.278 4.340 0.009 0.000 0.230 232 R C 2.384 178.683 176.300 -0.000 0.000 1.140 232 R CA 1.267 57.367 56.100 -0.000 0.000 0.940 232 R CB -0.523 29.777 30.300 -0.000 0.000 0.839 232 R HN 0.170 nan 8.270 nan 0.000 0.429 233 A N 1.417 124.237 122.820 -0.000 0.000 2.139 233 A HA -0.189 4.136 4.320 0.009 0.000 0.221 233 A C 2.001 179.585 177.584 -0.000 0.000 1.159 233 A CA 1.363 53.400 52.037 -0.000 0.000 0.662 233 A CB -0.370 18.630 19.000 -0.000 0.000 0.796 233 A HN 0.269 nan 8.150 nan 0.000 0.463 234 R N -0.913 119.587 120.500 -0.000 0.000 2.075 234 R HA 0.008 4.353 4.340 0.009 0.000 0.220 234 R C 2.250 178.550 176.300 -0.000 0.000 1.118 234 R CA 0.825 56.924 56.100 -0.000 0.000 0.986 234 R CB -0.491 29.809 30.300 -0.000 0.000 0.884 234 R HN 0.677 nan 8.270 nan 0.000 0.439 235 N N 0.603 119.303 118.700 -0.000 0.000 2.036 235 N HA -0.174 4.572 4.740 0.009 0.000 0.195 235 N C 1.149 176.659 175.510 -0.000 0.000 1.037 235 N CA 1.946 54.996 53.050 -0.000 0.000 0.855 235 N CB -0.000 38.487 38.487 -0.000 0.000 1.033 235 N HN 0.067 nan 8.380 nan 0.000 0.423 236 T N 1.431 115.985 114.554 -0.000 0.000 2.737 236 T HA -0.124 4.231 4.350 0.009 0.000 0.269 236 T C 1.518 176.218 174.700 -0.000 0.000 1.040 236 T CA 1.086 63.186 62.100 -0.000 0.000 1.142 236 T CB -0.180 68.688 68.868 -0.000 0.000 0.861 236 T HN 0.305 nan 8.240 nan 0.000 0.456 237 E N 1.028 121.227 120.200 -0.000 0.000 2.031 237 E HA -0.040 4.315 4.350 0.009 0.000 0.193 237 E C 2.627 179.227 176.600 -0.000 0.000 0.994 237 E CA 1.220 57.620 56.400 -0.000 0.000 0.800 237 E CB -0.708 28.991 29.700 -0.000 0.000 0.752 237 E HN 0.504 nan 8.360 nan 0.000 0.447 238 A N 1.754 124.574 122.820 -0.000 0.000 1.859 238 A HA -0.210 4.115 4.320 0.009 0.000 0.217 238 A C 2.477 180.061 177.584 -0.000 0.000 1.198 238 A CA 2.835 54.872 52.037 -0.000 0.000 0.629 238 A CB -0.973 18.027 19.000 -0.000 0.000 0.830 238 A HN 0.292 nan 8.150 nan 0.000 0.446 239 A N -0.636 122.184 122.820 -0.000 0.000 1.948 239 A HA -0.230 4.096 4.320 0.009 0.000 0.220 239 A C 2.219 179.803 177.584 -0.000 0.000 1.177 239 A CA 1.785 53.822 52.037 -0.000 0.000 0.636 239 A CB -0.552 18.448 19.000 -0.000 0.000 0.815 239 A HN 0.576 nan 8.150 nan 0.000 0.449 240 R N -0.957 119.543 120.500 -0.000 0.000 2.103 240 R HA -0.144 4.202 4.340 0.009 0.000 0.242 240 R C 2.515 178.814 176.300 -0.000 0.000 1.142 240 R CA 1.725 57.825 56.100 -0.000 0.000 0.960 240 R CB -0.277 30.023 30.300 -0.000 0.000 0.858 240 R HN 0.519 nan 8.270 nan 0.000 0.439 241 R N -0.391 120.108 120.500 -0.000 0.000 2.066 241 R HA -0.085 4.260 4.340 0.009 0.000 0.232 241 R C 2.579 178.878 176.300 -0.000 0.000 1.131 241 R CA 1.658 57.758 56.100 -0.000 0.000 0.955 241 R CB -0.344 29.956 30.300 -0.000 0.000 0.851 241 R HN 0.183 nan 8.270 nan 0.000 0.432 242 S N 0.701 116.401 115.700 -0.000 0.000 2.368 242 S HA -0.129 4.346 4.470 0.009 0.000 0.224 242 S C 1.977 176.577 174.600 -0.000 0.000 1.029 242 S CA 0.935 59.135 58.200 -0.000 0.000 0.988 242 S CB -0.029 63.171 63.200 0.000 0.000 0.838 242 S HN 0.244 nan 8.310 nan 0.000 0.462 243 R N 0.770 121.269 120.500 -0.000 0.000 2.092 243 R HA 0.072 4.417 4.340 0.009 0.000 0.231 243 R C 2.738 179.038 176.300 -0.000 0.000 1.119 243 R CA 1.127 57.226 56.100 -0.000 0.000 0.970 243 R CB -0.702 29.598 30.300 -0.000 0.000 0.864 243 R HN 0.572 nan 8.270 nan 0.000 0.440 244 A N 1.452 124.271 122.820 -0.000 0.000 1.865 244 A HA -0.217 4.108 4.320 0.009 0.000 0.217 244 A C 2.081 179.664 177.584 -0.000 0.000 1.191 244 A CA 1.361 53.398 52.037 -0.001 0.000 0.623 244 A CB -0.470 18.530 19.000 -0.001 0.000 0.826 244 A HN 0.223 nan 8.150 nan 0.000 0.444 245 R N -0.529 119.971 120.500 -0.000 0.000 2.115 245 R HA -0.225 4.120 4.340 0.009 0.000 0.239 245 R C 2.468 178.768 176.300 -0.000 0.000 1.133 245 R CA 2.054 58.154 56.100 -0.000 0.000 0.935 245 R CB -0.384 29.916 30.300 -0.000 0.000 0.853 245 R HN 0.641 nan 8.270 nan 0.000 0.433 246 K N 0.922 121.322 120.400 0.000 0.000 2.103 246 K HA -0.164 4.161 4.320 0.009 0.000 0.207 246 K C 2.112 178.712 176.600 -0.000 0.000 1.048 246 K CA 1.148 57.435 56.287 0.000 0.000 0.930 246 K CB -0.171 32.329 32.500 0.000 0.000 0.716 246 K HN 0.174 nan 8.250 nan 0.000 0.444 247 L N 1.324 122.547 121.223 -0.000 0.000 1.994 247 L HA -0.212 4.133 4.340 0.009 0.000 0.208 247 L C 2.348 179.218 176.870 -0.001 0.000 1.071 247 L CA 1.862 56.702 54.840 -0.001 0.000 0.745 247 L CB -0.769 41.290 42.059 -0.001 0.000 0.892 247 L HN 0.461 nan 8.230 nan 0.000 0.431 248 Q N -0.549 119.251 119.800 -0.001 0.000 2.172 248 Q HA -0.150 4.196 4.340 0.009 0.000 0.200 248 Q C 2.147 178.147 176.000 -0.001 0.000 0.964 248 Q CA 0.748 56.550 55.803 -0.001 0.000 0.855 248 Q CB 0.208 28.946 28.738 -0.001 0.000 0.918 248 Q HN 0.541 nan 8.270 nan 0.000 0.444 249 R N 0.108 120.608 120.500 -0.000 0.000 2.075 249 R HA -0.118 4.227 4.340 0.009 0.000 0.232 249 R C 2.149 178.449 176.300 0.000 0.000 1.126 249 R CA 1.095 57.195 56.100 0.000 0.000 0.963 249 R CB -0.865 29.436 30.300 0.001 0.000 0.858 249 R HN 0.345 nan 8.270 nan 0.000 0.435 250 M N 1.358 120.958 119.600 0.000 0.000 2.065 250 M HA -0.205 4.280 4.480 0.009 0.000 0.259 250 M C 2.008 178.308 176.300 -0.000 0.000 1.071 250 M CA 1.898 57.198 55.300 0.000 0.000 1.109 250 M CB -0.073 32.527 32.600 0.000 0.000 1.313 250 M HN -0.011 nan 8.290 nan 0.000 0.408 251 K N -0.397 120.003 120.400 -0.001 0.000 2.097 251 K HA -0.230 4.095 4.320 0.009 0.000 0.206 251 K C 2.079 178.678 176.600 -0.002 0.000 1.049 251 K CA 1.634 57.920 56.287 -0.002 0.000 0.933 251 K CB -0.359 32.140 32.500 -0.002 0.000 0.717 251 K HN 0.532 nan 8.250 nan 0.000 0.442 252 Q N 1.176 120.976 119.800 -0.001 0.000 2.077 252 Q HA -0.206 4.139 4.340 0.009 0.000 0.206 252 Q C 2.059 178.058 176.000 -0.000 0.000 0.989 252 Q CA 1.449 57.251 55.803 -0.001 0.000 0.853 252 Q CB -0.040 28.698 28.738 -0.001 0.000 0.907 252 Q HN 0.346 nan 8.270 nan 0.000 0.418 253 L N 0.320 121.544 121.223 0.000 0.000 2.027 253 L HA -0.168 4.177 4.340 0.009 0.000 0.206 253 L C 2.367 179.238 176.870 0.001 0.000 1.074 253 L CA 1.386 56.226 54.840 0.001 0.000 0.745 253 L CB -0.640 41.420 42.059 0.002 0.000 0.898 253 L HN 0.294 nan 8.230 nan 0.000 0.433 254 E N 0.211 120.411 120.200 0.000 0.000 2.187 254 E HA -0.254 4.101 4.350 0.009 0.000 0.199 254 E C 1.609 178.207 176.600 -0.003 0.000 1.004 254 E CA 1.374 57.774 56.400 -0.001 0.000 0.813 254 E CB -0.135 29.564 29.700 -0.002 0.000 0.736 254 E HN 0.544 nan 8.360 nan 0.000 0.468 255 D N 0.665 121.063 120.400 -0.003 0.000 2.091 255 D HA -0.108 4.537 4.640 0.009 0.000 0.199 255 D C 1.870 178.167 176.300 -0.004 0.000 0.980 255 D CA 0.922 54.919 54.000 -0.005 0.000 0.831 255 D CB -0.131 40.666 40.800 -0.005 0.000 0.987 255 D HN -0.006 nan 8.370 nan 0.000 0.460 256 K N 0.790 121.190 120.400 -0.001 0.000 2.113 256 K HA -0.131 4.195 4.320 0.009 0.000 0.208 256 K C 2.083 178.685 176.600 0.004 0.000 1.047 256 K CA 0.666 56.954 56.287 0.001 0.000 0.928 256 K CB -0.161 32.341 32.500 0.003 0.000 0.716 256 K HN -0.088 nan 8.250 nan 0.000 0.446 257 V N 0.782 120.698 119.914 0.004 0.000 2.255 257 V HA -0.284 3.842 4.120 0.009 0.000 0.247 257 V C 2.075 178.171 176.094 0.003 0.000 1.051 257 V CA 2.154 64.457 62.300 0.007 0.000 1.018 257 V CB -0.504 31.323 31.823 0.006 0.000 0.641 257 V HN 0.371 nan 8.190 nan 0.000 0.445 258 E N 0.023 120.220 120.200 -0.005 0.000 2.033 258 E HA -0.266 4.089 4.350 0.009 0.000 0.199 258 E C 2.275 178.867 176.600 -0.014 0.000 1.011 258 E CA 1.919 58.310 56.400 -0.015 0.000 0.815 258 E CB -0.386 29.302 29.700 -0.020 0.000 0.755 258 E HN 0.706 nan 8.360 nan 0.000 0.451 259 E N -0.014 120.180 120.200 -0.009 0.000 2.048 259 E HA -0.283 4.072 4.350 0.009 0.000 0.202 259 E C 2.055 178.657 176.600 0.004 0.000 1.021 259 E CA 1.526 57.922 56.400 -0.007 0.000 0.825 259 E CB -0.273 29.424 29.700 -0.004 0.000 0.756 259 E HN 0.177 nan 8.360 nan 0.000 0.454 260 L N 1.044 122.275 121.223 0.013 0.000 2.042 260 L HA -0.170 4.175 4.340 0.009 0.000 0.210 260 L C 2.496 179.391 176.870 0.042 0.000 1.076 260 L CA 1.449 56.304 54.840 0.026 0.000 0.749 260 L CB -0.709 41.364 42.059 0.024 0.000 0.893 260 L HN 0.312 nan 8.230 nan 0.000 0.432 261 L N -1.907 119.337 121.223 0.035 0.000 2.042 261 L HA -0.266 4.079 4.340 0.009 0.000 0.210 261 L C 2.575 179.480 176.870 0.058 0.000 1.076 261 L CA 1.508 56.381 54.840 0.054 0.000 0.749 261 L CB -0.596 41.474 42.059 0.017 0.000 0.893 261 L HN 0.229 nan 8.230 nan 0.000 0.432 262 S N -0.826 114.878 115.700 0.006 0.000 2.371 262 S HA -0.105 4.370 4.470 0.009 0.000 0.224 262 S C 1.934 176.569 174.600 0.059 0.000 1.029 262 S CA 0.866 59.061 58.200 -0.009 0.000 0.978 262 S CB 0.086 63.266 63.200 -0.035 0.000 0.833 262 S HN 0.312 nan 8.310 nan 0.000 0.466 263 K N 1.597 122.033 120.400 0.061 0.000 1.991 263 K HA -0.072 4.253 4.320 0.009 0.000 0.212 263 K C 1.742 178.431 176.600 0.149 0.000 1.049 263 K CA 1.458 57.800 56.287 0.091 0.000 0.932 263 K CB -0.753 31.788 32.500 0.069 0.000 0.717 263 K HN 0.480 nan 8.250 nan 0.000 0.441 264 N N -0.006 118.775 118.700 0.134 0.000 2.223 264 N HA -0.158 4.588 4.740 0.009 0.000 0.185 264 N C 1.889 177.518 175.510 0.198 0.000 1.016 264 N CA 0.722 53.855 53.050 0.138 0.000 0.863 264 N CB -0.186 38.365 38.487 0.107 0.000 0.983 264 N HN 0.152 nan 8.380 nan 0.000 0.429 265 Y N 0.808 121.134 120.300 0.043 0.000 2.207 265 Y HA -0.215 4.336 4.550 0.002 0.000 0.287 265 Y C 2.546 178.472 175.900 0.044 0.000 1.156 265 Y CA 1.271 59.392 58.100 0.035 0.000 1.182 265 Y CB -0.852 37.631 38.460 0.038 0.000 0.979 265 Y HN 0.259 nan 8.280 nan 0.000 0.521 266 H N -0.943 118.230 119.070 0.171 0.000 2.387 266 H HA -0.139 4.422 4.556 0.007 0.000 0.299 266 H C 1.911 177.274 175.328 0.059 0.000 1.090 266 H CA 1.756 57.862 56.048 0.097 0.000 1.332 266 H CB -0.297 29.503 29.762 0.062 0.000 1.386 266 H HN 0.207 nan 8.280 nan 0.000 0.516 267 L N 0.675 121.872 121.223 -0.043 0.000 2.023 267 L HA -0.055 4.290 4.340 0.009 0.000 0.205 267 L C 2.329 179.141 176.870 -0.096 0.000 1.073 267 L CA 1.754 56.540 54.840 -0.090 0.000 0.745 267 L CB -0.651 41.429 42.059 0.035 0.000 0.900 267 L HN 0.381 nan 8.230 nan 0.000 0.435 268 E N -0.470 119.698 120.200 -0.054 0.000 2.065 268 E HA -0.285 4.071 4.350 0.009 0.000 0.201 268 E C 1.893 178.433 176.600 -0.101 0.000 1.016 268 E CA 1.536 57.885 56.400 -0.085 0.000 0.818 268 E CB -0.334 29.290 29.700 -0.127 0.000 0.749 268 E HN 0.488 nan 8.360 nan 0.000 0.453 269 N N 0.948 119.587 118.700 -0.101 0.000 2.061 269 N HA -0.202 4.543 4.740 0.009 0.000 0.193 269 N C 1.711 177.148 175.510 -0.122 0.000 1.030 269 N CA 1.046 54.039 53.050 -0.095 0.000 0.856 269 N CB -0.303 38.144 38.487 -0.067 0.000 1.023 269 N HN 0.264 nan 8.380 nan 0.000 0.424 270 E N 0.485 120.562 120.200 -0.205 0.000 2.153 270 E HA -0.091 4.264 4.350 0.009 0.000 0.194 270 E C 1.882 178.423 176.600 -0.099 0.000 0.988 270 E CA 0.576 56.873 56.400 -0.172 0.000 0.811 270 E CB 0.120 29.683 29.700 -0.229 0.000 0.746 270 E HN 0.095 nan 8.360 nan 0.000 0.466 271 V N 0.855 120.715 119.914 -0.090 0.000 2.548 271 V HA -0.202 3.923 4.120 0.009 0.000 0.249 271 V C 2.277 178.339 176.094 -0.053 0.000 1.055 271 V CA 1.547 63.811 62.300 -0.060 0.000 1.065 271 V CB -0.379 31.412 31.823 -0.054 0.000 0.681 271 V HN 0.267 nan 8.190 nan 0.000 0.462 272 A N -0.127 122.658 122.820 -0.059 0.000 1.898 272 A HA -0.209 4.116 4.320 0.009 0.000 0.216 272 A C 2.414 179.976 177.584 -0.037 0.000 1.181 272 A CA 1.725 53.735 52.037 -0.046 0.000 0.620 272 A CB -0.505 18.466 19.000 -0.048 0.000 0.819 272 A HN 0.409 nan 8.150 nan 0.000 0.442 273 R N -0.076 120.400 120.500 -0.041 0.000 2.075 273 R HA -0.081 4.264 4.340 0.009 0.000 0.230 273 R C 2.085 178.369 176.300 -0.026 0.000 1.140 273 R CA 1.886 57.968 56.100 -0.031 0.000 0.928 273 R CB -0.769 29.511 30.300 -0.033 0.000 0.834 273 R HN 0.517 nan 8.270 nan 0.000 0.429 274 L N 1.080 122.285 121.223 -0.029 0.000 2.081 274 L HA -0.187 4.158 4.340 0.009 0.000 0.212 274 L C 2.387 179.246 176.870 -0.019 0.000 1.080 274 L CA 1.625 56.452 54.840 -0.021 0.000 0.754 274 L CB -0.309 41.737 42.059 -0.022 0.000 0.893 274 L HN 0.199 nan 8.230 nan 0.000 0.433 275 K N 0.305 120.691 120.400 -0.022 0.000 2.504 275 K HA -0.155 4.171 4.320 0.009 0.000 0.195 275 K C 1.906 178.496 176.600 -0.017 0.000 1.036 275 K CA 0.904 57.180 56.287 -0.019 0.000 0.984 275 K CB 0.045 32.532 32.500 -0.022 0.000 0.788 275 K HN 0.352 nan 8.250 nan 0.000 0.488 276 K N 0.607 120.997 120.400 -0.017 0.000 2.276 276 K HA 0.059 4.384 4.320 0.009 0.000 0.198 276 K C 1.751 178.345 176.600 -0.010 0.000 1.052 276 K CA 0.368 56.647 56.287 -0.013 0.000 0.984 276 K CB -0.157 32.334 32.500 -0.014 0.000 0.836 276 K HN -0.080 nan 8.250 nan 0.000 0.490 277 L N 0.886 122.102 121.223 -0.010 0.000 1.989 277 L HA -0.180 4.166 4.340 0.009 0.000 0.211 277 L C 2.003 178.869 176.870 -0.007 0.000 1.071 277 L CA 1.467 56.302 54.840 -0.008 0.000 0.749 277 L CB -0.326 41.728 42.059 -0.007 0.000 0.890 277 L HN 0.113 nan 8.230 nan 0.000 0.431 278 V N -2.103 117.806 119.914 -0.008 0.000 3.064 278 V HA 0.531 4.657 4.120 0.009 0.000 0.215 278 V C 0.619 176.708 176.094 -0.008 0.000 1.167 278 V CA 0.450 62.746 62.300 -0.007 0.000 1.286 278 V CB -0.140 31.679 31.823 -0.007 0.000 1.103 278 V HN 0.447 nan 8.190 nan 0.000 0.510 279 G N -0.386 108.409 108.800 -0.010 0.000 2.358 279 G HA2 0.337 4.303 3.960 0.009 0.000 0.303 279 G HA3 0.337 4.303 3.960 0.009 0.000 0.303 279 G C -1.211 173.682 174.900 -0.011 0.000 1.537 279 G CA -0.467 44.627 45.100 -0.010 0.000 0.928 279 G HN 0.329 nan 8.290 nan 0.000 0.656 280 E N 0.000 120.193 120.200 -0.012 0.000 2.725 280 E HA 0.000 4.355 4.350 0.009 0.000 0.291 280 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 280 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 280 E HN 0.000 nan 8.360 nan 0.000 0.440