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_C DATA FIRST_RESID 225 DATA SEQUENCE KDPAALKRAR NTEAARRSRA RKLQRMKQLE DKVEELLSKN YHLENEVARL DATA SEQUENCE KKLVGER 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 225 K HA 0.000 nan 4.320 nan 0.000 0.191 225 K C 0.000 176.600 176.600 -0.000 0.000 0.988 225 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 225 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 226 D N 3.197 123.597 120.400 -0.000 0.000 2.419 226 D HA 0.043 4.684 4.640 0.002 0.000 0.236 226 D C -1.245 175.055 176.300 -0.000 0.000 1.165 226 D CA -1.470 52.530 54.000 -0.000 0.000 0.882 226 D CB 1.060 41.860 40.800 -0.000 0.000 1.201 226 D HN 0.271 nan 8.370 nan 0.000 0.443 227 P HA -0.187 nan 4.420 nan 0.000 0.217 227 P C 0.790 178.090 177.300 -0.000 0.000 1.148 227 P CA 2.149 65.249 63.100 -0.000 0.000 0.834 227 P CB 0.090 31.790 31.700 -0.000 0.000 0.783 228 A N -0.466 122.354 122.820 -0.000 0.000 1.933 228 A HA -0.125 4.196 4.320 0.002 0.000 0.218 228 A C 2.269 179.853 177.584 -0.000 0.000 1.175 228 A CA 2.075 54.112 52.037 -0.000 0.000 0.628 228 A CB -1.447 17.553 19.000 -0.000 0.000 0.814 228 A HN 0.231 nan 8.150 nan 0.000 0.444 229 A N -0.597 122.223 122.820 -0.000 0.000 1.854 229 A HA 0.075 4.396 4.320 0.002 0.000 0.214 229 A C 2.096 179.680 177.584 -0.000 0.000 1.192 229 A CA 1.453 53.490 52.037 -0.000 0.000 0.611 229 A CB -0.760 18.240 19.000 -0.000 0.000 0.832 229 A HN 0.506 nan 8.150 nan 0.000 0.442 230 L N -0.090 121.133 121.223 -0.000 0.000 1.978 230 L HA -0.261 4.080 4.340 0.002 0.000 0.218 230 L C 2.470 179.339 176.870 -0.000 0.000 1.075 230 L CA 2.367 57.207 54.840 -0.000 0.000 0.767 230 L CB -0.361 41.698 42.059 -0.000 0.000 0.890 230 L HN 0.250 nan 8.230 nan 0.000 0.434 231 K N -0.446 119.954 120.400 -0.000 0.000 2.044 231 K HA -0.218 4.103 4.320 0.002 0.000 0.210 231 K C 2.298 178.898 176.600 -0.000 0.000 1.049 231 K CA 1.890 58.177 56.287 -0.000 0.000 0.927 231 K CB -0.198 32.302 32.500 -0.000 0.000 0.713 231 K HN 0.357 nan 8.250 nan 0.000 0.443 232 R N -0.261 120.239 120.500 -0.000 0.000 2.070 232 R HA -0.071 4.270 4.340 0.002 0.000 0.233 232 R C 2.342 178.642 176.300 -0.000 0.000 1.137 232 R CA 1.445 57.545 56.100 -0.000 0.000 0.945 232 R CB -0.448 29.852 30.300 -0.000 0.000 0.845 232 R HN 0.193 nan 8.270 nan 0.000 0.430 233 A N 0.933 123.753 122.820 -0.000 0.000 2.070 233 A HA -0.136 4.185 4.320 0.002 0.000 0.220 233 A C 1.958 179.542 177.584 -0.000 0.000 1.159 233 A CA 1.131 53.167 52.037 -0.000 0.000 0.656 233 A CB -0.302 18.698 19.000 -0.000 0.000 0.800 233 A HN 0.197 nan 8.150 nan 0.000 0.453 234 R N -0.497 120.003 120.500 -0.000 0.000 2.100 234 R HA -0.063 4.278 4.340 0.002 0.000 0.220 234 R C 2.174 178.474 176.300 -0.000 0.000 1.091 234 R CA 0.963 57.063 56.100 -0.000 0.000 0.986 234 R CB -0.462 29.838 30.300 -0.000 0.000 0.888 234 R HN 0.744 nan 8.270 nan 0.000 0.444 235 N N 0.659 119.359 118.700 -0.000 0.000 2.043 235 N HA -0.169 4.572 4.740 0.002 0.000 0.193 235 N C 1.228 176.738 175.510 -0.000 0.000 1.037 235 N CA 1.925 54.974 53.050 -0.000 0.000 0.851 235 N CB -0.073 38.414 38.487 -0.000 0.000 1.027 235 N HN -0.002 nan 8.380 nan 0.000 0.422 236 T N 1.555 116.109 114.554 -0.000 0.000 2.649 236 T HA -0.170 4.181 4.350 0.002 0.000 0.268 236 T C 1.577 176.277 174.700 -0.000 0.000 1.036 236 T CA 1.551 63.651 62.100 -0.000 0.000 1.157 236 T CB -0.266 68.602 68.868 -0.000 0.000 0.861 236 T HN 0.412 nan 8.240 nan 0.000 0.445 237 E N 0.705 120.905 120.200 -0.000 0.000 2.077 237 E HA -0.059 4.292 4.350 0.002 0.000 0.193 237 E C 2.545 179.145 176.600 -0.000 0.000 0.989 237 E CA 1.061 57.461 56.400 -0.000 0.000 0.800 237 E CB -0.224 29.476 29.700 -0.000 0.000 0.746 237 E HN 0.513 nan 8.360 nan 0.000 0.452 238 A N 1.352 124.172 122.820 -0.000 0.000 2.067 238 A HA 0.009 4.330 4.320 0.002 0.000 0.219 238 A C 2.316 179.900 177.584 -0.000 0.000 1.158 238 A CA 1.347 53.383 52.037 -0.000 0.000 0.661 238 A CB -0.294 18.706 19.000 -0.000 0.000 0.801 238 A HN 0.262 nan 8.150 nan 0.000 0.452 239 A N 0.080 122.900 122.820 -0.000 0.000 1.929 239 A HA -0.084 4.237 4.320 0.002 0.000 0.216 239 A C 2.206 179.790 177.584 -0.000 0.000 1.176 239 A CA 1.408 53.445 52.037 -0.000 0.000 0.628 239 A CB -0.460 18.540 19.000 -0.000 0.000 0.816 239 A HN 0.583 nan 8.150 nan 0.000 0.444 240 R N -0.173 120.326 120.500 -0.000 0.000 2.096 240 R HA -0.175 4.166 4.340 0.002 0.000 0.229 240 R C 2.277 178.577 176.300 -0.000 0.000 1.134 240 R CA 1.865 57.965 56.100 -0.000 0.000 0.917 240 R CB -0.424 29.876 30.300 -0.000 0.000 0.832 240 R HN 0.434 nan 8.270 nan 0.000 0.430 241 R N 0.102 120.602 120.500 -0.000 0.000 2.119 241 R HA -0.136 4.205 4.340 0.002 0.000 0.246 241 R C 2.637 178.936 176.300 -0.000 0.000 1.146 241 R CA 1.928 58.028 56.100 -0.000 0.000 0.962 241 R CB -0.475 29.825 30.300 -0.000 0.000 0.863 241 R HN 0.259 nan 8.270 nan 0.000 0.442 242 S N 0.033 115.733 115.700 -0.000 0.000 2.382 242 S HA -0.101 4.370 4.470 0.002 0.000 0.228 242 S C 1.776 176.376 174.600 -0.000 0.000 1.027 242 S CA 1.129 59.329 58.200 -0.000 0.000 0.991 242 S CB 0.014 63.214 63.200 -0.000 0.000 0.823 242 S HN 0.278 nan 8.310 nan 0.000 0.469 243 R N 0.899 121.399 120.500 -0.000 0.000 2.066 243 R HA 0.031 4.372 4.340 0.002 0.000 0.232 243 R C 2.657 178.956 176.300 -0.000 0.000 1.131 243 R CA 1.246 57.346 56.100 -0.000 0.000 0.955 243 R CB -0.678 29.622 30.300 -0.000 0.000 0.851 243 R HN 0.415 nan 8.270 nan 0.000 0.432 244 A N 1.783 124.603 122.820 -0.000 0.000 1.927 244 A HA -0.267 4.054 4.320 0.002 0.000 0.220 244 A C 2.202 179.786 177.584 -0.000 0.000 1.185 244 A CA 1.892 53.928 52.037 -0.000 0.000 0.639 244 A CB -0.582 18.418 19.000 -0.000 0.000 0.820 244 A HN 0.332 nan 8.150 nan 0.000 0.451 245 R N -0.395 120.105 120.500 -0.000 0.000 2.073 245 R HA -0.061 4.280 4.340 0.002 0.000 0.229 245 R C 2.056 178.356 176.300 -0.000 0.000 1.120 245 R CA 1.554 57.654 56.100 -0.000 0.000 0.967 245 R CB -0.261 30.039 30.300 -0.000 0.000 0.862 245 R HN 0.483 nan 8.270 nan 0.000 0.436 246 K N 0.575 120.975 120.400 -0.000 0.000 2.148 246 K HA -0.092 4.229 4.320 0.002 0.000 0.204 246 K C 2.139 178.739 176.600 -0.000 0.000 1.050 246 K CA 1.048 57.335 56.287 -0.000 0.000 0.942 246 K CB -0.095 32.405 32.500 -0.000 0.000 0.724 246 K HN 0.231 nan 8.250 nan 0.000 0.446 247 L N 0.838 122.060 121.223 -0.001 0.000 1.989 247 L HA -0.295 4.046 4.340 0.002 0.000 0.211 247 L C 2.634 179.504 176.870 -0.001 0.000 1.071 247 L CA 1.508 56.348 54.840 -0.001 0.000 0.749 247 L CB -0.295 41.764 42.059 -0.001 0.000 0.890 247 L HN 0.221 nan 8.230 nan 0.000 0.431 248 Q N 0.026 119.826 119.800 -0.001 0.000 2.030 248 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 248 Q C 2.157 178.156 176.000 -0.000 0.000 0.986 248 Q CA 1.747 57.549 55.803 -0.000 0.000 0.843 248 Q CB -0.138 28.600 28.738 -0.000 0.000 0.904 248 Q HN 0.274 nan 8.270 nan 0.000 0.420 249 R N -0.647 119.853 120.500 -0.000 0.000 2.153 249 R HA -0.221 4.120 4.340 0.002 0.000 0.252 249 R C 2.272 178.571 176.300 -0.000 0.000 1.158 249 R CA 1.867 57.967 56.100 -0.000 0.000 0.975 249 R CB -0.469 29.831 30.300 -0.000 0.000 0.871 249 R HN 0.381 nan 8.270 nan 0.000 0.450 250 M N 0.095 119.694 119.600 -0.001 0.000 2.334 250 M HA -0.052 4.429 4.480 0.002 0.000 0.266 250 M C 1.483 177.783 176.300 -0.001 0.000 1.082 250 M CA 1.290 56.589 55.300 -0.001 0.000 1.141 250 M CB 0.279 32.878 32.600 -0.001 0.000 1.380 250 M HN -0.185 nan 8.290 nan 0.000 0.440 251 K N 0.623 121.022 120.400 -0.001 0.000 2.147 251 K HA -0.121 4.200 4.320 0.002 0.000 0.205 251 K C 1.874 178.473 176.600 -0.001 0.000 1.049 251 K CA 1.427 57.713 56.287 -0.002 0.000 0.936 251 K CB -0.256 32.243 32.500 -0.002 0.000 0.722 251 K HN 0.503 nan 8.250 nan 0.000 0.446 252 Q N -0.432 119.368 119.800 -0.001 0.000 2.049 252 Q HA -0.061 4.280 4.340 0.002 0.000 0.198 252 Q C 1.793 177.793 176.000 -0.000 0.000 0.971 252 Q CA 0.779 56.582 55.803 -0.000 0.000 0.833 252 Q CB -0.181 28.557 28.738 0.000 0.000 0.896 252 Q HN 0.203 nan 8.270 nan 0.000 0.434 253 L N 1.421 122.644 121.223 -0.000 0.000 2.261 253 L HA -0.202 4.139 4.340 0.002 0.000 0.216 253 L C 1.743 178.613 176.870 -0.001 0.000 1.114 253 L CA 1.683 56.522 54.840 -0.000 0.000 0.777 253 L CB -0.426 41.633 42.059 -0.000 0.000 0.910 253 L HN 0.327 nan 8.230 nan 0.000 0.440 254 E N -0.376 119.823 120.200 -0.002 0.000 2.072 254 E HA -0.218 4.133 4.350 0.002 0.000 0.191 254 E C 1.651 178.249 176.600 -0.004 0.000 0.985 254 E CA 1.498 57.896 56.400 -0.003 0.000 0.801 254 E CB 0.154 29.852 29.700 -0.004 0.000 0.750 254 E HN 0.517 nan 8.360 nan 0.000 0.452 255 D N 0.623 121.021 120.400 -0.003 0.000 2.077 255 D HA -0.136 4.505 4.640 0.002 0.000 0.196 255 D C 1.720 178.020 176.300 -0.001 0.000 0.986 255 D CA 1.042 55.041 54.000 -0.002 0.000 0.829 255 D CB -0.253 40.547 40.800 -0.001 0.000 0.983 255 D HN 0.008 nan 8.370 nan 0.000 0.453 256 K N 0.346 120.746 120.400 0.001 0.000 2.089 256 K HA -0.142 4.179 4.320 0.002 0.000 0.210 256 K C 2.103 178.703 176.600 0.001 0.000 1.048 256 K CA 0.938 57.226 56.287 0.002 0.000 0.926 256 K CB -0.232 32.270 32.500 0.002 0.000 0.714 256 K HN 0.004 nan 8.250 nan 0.000 0.448 257 V N 0.907 120.820 119.914 -0.001 0.000 2.515 257 V HA -0.231 3.890 4.120 0.002 0.000 0.250 257 V C 2.171 178.261 176.094 -0.006 0.000 1.058 257 V CA 1.839 64.138 62.300 -0.003 0.000 1.064 257 V CB -0.398 31.423 31.823 -0.003 0.000 0.675 257 V HN 0.361 nan 8.190 nan 0.000 0.461 258 E N 0.862 121.058 120.200 -0.008 0.000 2.005 258 E HA -0.255 4.096 4.350 0.002 0.000 0.198 258 E C 2.108 178.700 176.600 -0.013 0.000 1.010 258 E CA 1.894 58.286 56.400 -0.014 0.000 0.825 258 E CB -0.203 29.489 29.700 -0.013 0.000 0.769 258 E HN 0.610 nan 8.360 nan 0.000 0.456 259 E N 0.301 120.498 120.200 -0.005 0.000 2.160 259 E HA -0.167 4.184 4.350 0.002 0.000 0.195 259 E C 2.079 178.682 176.600 0.006 0.000 0.991 259 E CA 1.079 57.480 56.400 0.003 0.000 0.810 259 E CB -0.180 29.527 29.700 0.012 0.000 0.742 259 E HN 0.328 nan 8.360 nan 0.000 0.466 260 L N -0.246 120.980 121.223 0.004 0.000 2.093 260 L HA -0.149 4.192 4.340 0.002 0.000 0.208 260 L C 2.187 179.058 176.870 0.003 0.000 1.085 260 L CA 0.886 55.730 54.840 0.007 0.000 0.755 260 L CB -0.427 41.635 42.059 0.005 0.000 0.904 260 L HN 0.185 nan 8.230 nan 0.000 0.435 261 L N -0.829 120.390 121.223 -0.005 0.000 2.093 261 L HA -0.139 4.202 4.340 0.002 0.000 0.208 261 L C 2.705 179.560 176.870 -0.025 0.000 1.085 261 L CA 0.963 55.798 54.840 -0.008 0.000 0.755 261 L CB -0.435 41.615 42.059 -0.014 0.000 0.904 261 L HN 0.115 nan 8.230 nan 0.000 0.435 262 S N -0.511 115.156 115.700 -0.056 0.000 2.370 262 S HA -0.241 4.230 4.470 0.002 0.000 0.226 262 S C 1.942 176.483 174.600 -0.099 0.000 1.033 262 S CA 1.433 59.556 58.200 -0.128 0.000 1.011 262 S CB -0.167 62.984 63.200 -0.081 0.000 0.852 262 S HN 0.322 nan 8.310 nan 0.000 0.457 263 K N 1.399 121.802 120.400 0.005 0.000 1.973 263 K HA -0.092 4.229 4.320 0.002 0.000 0.210 263 K C 2.012 178.633 176.600 0.035 0.000 1.045 263 K CA 1.599 57.919 56.287 0.054 0.000 0.937 263 K CB -0.354 32.175 32.500 0.048 0.000 0.721 263 K HN 0.242 nan 8.250 nan 0.000 0.438 264 N N -0.776 117.937 118.700 0.021 0.000 2.184 264 N HA -0.256 4.485 4.740 0.002 0.000 0.190 264 N C 1.723 177.243 175.510 0.016 0.000 1.011 264 N CA 1.407 54.467 53.050 0.017 0.000 0.867 264 N CB -0.137 38.359 38.487 0.014 0.000 0.993 264 N HN 0.296 nan 8.380 nan 0.000 0.433 265 Y N 0.541 120.762 120.300 -0.131 0.000 2.070 265 Y HA -0.268 4.283 4.550 0.001 0.000 0.279 265 Y C 2.330 178.165 175.900 -0.107 0.000 1.134 265 Y CA 1.936 59.937 58.100 -0.165 0.000 1.113 265 Y CB -0.509 37.765 38.460 -0.309 0.000 0.981 265 Y HN 0.268 nan 8.280 nan 0.000 0.487 266 H N -0.576 118.588 119.070 0.156 0.000 2.389 266 H HA -0.119 4.438 4.556 0.001 0.000 0.299 266 H C 2.259 177.567 175.328 -0.034 0.000 1.081 266 H CA 1.619 57.694 56.048 0.046 0.000 1.345 266 H CB -0.610 29.225 29.762 0.122 0.000 1.393 266 H HN 0.352 nan 8.280 nan 0.000 0.520 267 L N 0.798 122.077 121.223 0.094 0.000 1.994 267 L HA -0.140 4.200 4.340 0.002 0.000 0.208 267 L C 2.550 179.410 176.870 -0.018 0.000 1.071 267 L CA 1.680 56.541 54.840 0.034 0.000 0.745 267 L CB -0.500 41.578 42.059 0.031 0.000 0.892 267 L HN 0.140 nan 8.230 nan 0.000 0.431 268 E N -0.692 119.476 120.200 -0.054 0.000 2.204 268 E HA -0.175 4.176 4.350 0.002 0.000 0.194 268 E C 1.866 178.406 176.600 -0.101 0.000 0.989 268 E CA 0.932 57.289 56.400 -0.071 0.000 0.824 268 E CB -0.079 29.576 29.700 -0.075 0.000 0.756 268 E HN 0.399 nan 8.360 nan 0.000 0.477 269 N N 0.525 119.128 118.700 -0.160 0.000 2.039 269 N HA -0.181 4.560 4.740 0.002 0.000 0.193 269 N C 1.577 177.046 175.510 -0.068 0.000 1.044 269 N CA 1.505 54.467 53.050 -0.146 0.000 0.847 269 N CB -0.546 37.822 38.487 -0.199 0.000 1.030 269 N HN 0.234 nan 8.380 nan 0.000 0.422 270 E N 0.630 120.807 120.200 -0.037 0.000 2.114 270 E HA -0.164 4.186 4.350 0.002 0.000 0.199 270 E C 1.668 178.256 176.600 -0.020 0.000 1.008 270 E CA 1.256 57.646 56.400 -0.017 0.000 0.810 270 E CB -0.290 29.410 29.700 0.000 0.000 0.739 270 E HN 0.123 nan 8.360 nan 0.000 0.456 271 V N 0.759 120.659 119.914 -0.023 0.000 2.244 271 V HA -0.257 3.864 4.120 0.002 0.000 0.244 271 V C 2.440 178.519 176.094 -0.025 0.000 1.042 271 V CA 1.967 64.255 62.300 -0.020 0.000 1.006 271 V CB -1.149 30.662 31.823 -0.021 0.000 0.641 271 V HN 0.519 nan 8.190 nan 0.000 0.446 272 A N 0.198 122.997 122.820 -0.034 0.000 1.986 272 A HA -0.303 4.018 4.320 0.002 0.000 0.220 272 A C 2.396 179.965 177.584 -0.024 0.000 1.171 272 A CA 2.344 54.363 52.037 -0.031 0.000 0.640 272 A CB -0.649 18.326 19.000 -0.042 0.000 0.811 272 A HN 0.545 nan 8.150 nan 0.000 0.451 273 R N -0.218 120.268 120.500 -0.024 0.000 2.075 273 R HA -0.075 4.266 4.340 0.002 0.000 0.230 273 R C 1.948 178.240 176.300 -0.013 0.000 1.140 273 R CA 1.905 57.994 56.100 -0.017 0.000 0.928 273 R CB -0.586 29.704 30.300 -0.016 0.000 0.834 273 R HN 0.454 nan 8.270 nan 0.000 0.429 274 L N 1.188 122.404 121.223 -0.012 0.000 2.201 274 L HA -0.109 4.232 4.340 0.002 0.000 0.212 274 L C 2.645 179.509 176.870 -0.009 0.000 1.105 274 L CA 1.084 55.919 54.840 -0.009 0.000 0.775 274 L CB -0.398 41.657 42.059 -0.008 0.000 0.913 274 L HN 0.190 nan 8.230 nan 0.000 0.440 275 K N 0.696 121.090 120.400 -0.011 0.000 2.020 275 K HA -0.221 4.100 4.320 0.002 0.000 0.212 275 K C 2.193 178.787 176.600 -0.009 0.000 1.050 275 K CA 1.575 57.856 56.287 -0.010 0.000 0.929 275 K CB -0.192 32.301 32.500 -0.013 0.000 0.714 275 K HN -0.087 nan 8.250 nan 0.000 0.443 276 K N 0.707 121.101 120.400 -0.010 0.000 2.020 276 K HA -0.136 4.185 4.320 0.002 0.000 0.212 276 K C 1.248 177.844 176.600 -0.007 0.000 1.050 276 K CA 1.685 57.967 56.287 -0.008 0.000 0.929 276 K CB -0.626 31.869 32.500 -0.009 0.000 0.714 276 K HN 0.441 nan 8.250 nan 0.000 0.443 277 L N -0.733 120.486 121.223 -0.006 0.000 2.803 277 L HA 0.157 4.498 4.340 0.002 0.000 0.241 277 L C 0.770 177.637 176.870 -0.005 0.000 1.404 277 L CA -0.226 54.611 54.840 -0.005 0.000 1.211 277 L CB 0.382 42.438 42.059 -0.005 0.000 1.585 277 L HN -0.120 nan 8.230 nan 0.000 0.430 278 V N -0.836 119.075 119.914 -0.005 0.000 6.977 278 V HA 0.488 4.609 4.120 0.002 0.000 0.059 278 V C 0.497 176.589 176.094 -0.004 0.000 0.824 278 V CA 0.185 62.482 62.300 -0.004 0.000 0.593 278 V CB 0.303 32.123 31.823 -0.004 0.000 1.032 278 V HN 0.573 nan 8.190 nan 0.000 0.734 279 G N 0.905 109.702 108.800 -0.005 0.000 2.921 279 G HA2 0.666 4.626 3.960 0.002 0.000 0.291 279 G HA3 0.666 4.626 3.960 0.002 0.000 0.291 279 G C -1.671 173.225 174.900 -0.005 0.000 1.370 279 G CA 0.221 45.319 45.100 -0.004 0.000 0.847 279 G HN 0.636 nan 8.290 nan 0.000 0.532 280 E N 0.091 120.288 120.200 -0.005 0.000 2.183 280 E HA 0.704 5.055 4.350 0.002 0.000 0.271 280 E C -0.615 175.982 176.600 -0.005 0.000 0.919 280 E CA -0.539 55.857 56.400 -0.005 0.000 0.781 280 E CB 2.349 32.046 29.700 -0.005 0.000 1.140 280 E HN 0.625 nan 8.360 nan 0.000 0.402 281 R N 0.000 120.497 120.500 -0.005 0.000 2.786 281 R HA 0.000 4.341 4.340 0.002 0.000 0.208 281 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 281 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535