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 2xu6_1_B DATA FIRST_RESID 229 DATA SEQUENCE GPQTLVNSLE FLNIQKNSTX SEIRDIEVEV ENLRQKKEKL LGKIANIEQN DATA SEQUENCE QLXLEDNLKQ IDDR 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 229 G HA2 0.000 nan 3.960 nan 0.000 0.244 229 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 229 G C 0.000 174.900 174.900 0.001 0.000 0.946 229 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 230 P HA 0.042 nan 4.420 nan 0.000 0.233 230 P C 1.460 178.763 177.300 0.005 0.000 1.167 230 P CA 0.757 63.860 63.100 0.004 0.000 0.770 230 P CB 0.388 32.090 31.700 0.004 0.000 0.837 231 Q N -0.288 119.514 119.800 0.003 0.000 2.368 231 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 231 Q C 2.023 178.024 176.000 0.002 0.000 0.982 231 Q CA 1.782 57.587 55.803 0.003 0.000 0.884 231 Q CB -1.355 27.382 28.738 -0.000 0.000 0.933 231 Q HN 0.095 nan 8.270 nan 0.000 0.460 232 T N -0.915 113.639 114.554 0.001 0.000 2.867 232 T HA -0.031 4.319 4.350 0.000 0.000 0.268 232 T C 1.418 176.123 174.700 0.009 0.000 1.057 232 T CA 1.161 63.260 62.100 -0.001 0.000 1.136 232 T CB -0.046 68.820 68.868 -0.004 0.000 0.874 232 T HN 0.358 nan 8.240 nan 0.000 0.466 233 L N 0.335 121.566 121.223 0.013 0.000 2.127 233 L HA 0.046 4.386 4.340 0.000 0.000 0.203 233 L C 2.707 179.594 176.870 0.028 0.000 1.080 233 L CA 0.583 55.436 54.840 0.022 0.000 0.768 233 L CB -0.584 41.485 42.059 0.018 0.000 0.924 233 L HN 0.125 nan 8.230 nan 0.000 0.444 234 V N 0.586 120.513 119.914 0.022 0.000 2.380 234 V HA -0.316 3.804 4.120 0.000 0.000 0.251 234 V C 2.243 178.357 176.094 0.034 0.000 1.063 234 V CA 1.986 64.300 62.300 0.024 0.000 1.055 234 V CB -0.834 30.999 31.823 0.017 0.000 0.657 234 V HN 0.488 nan 8.190 nan 0.000 0.455 235 N N 0.118 118.834 118.700 0.027 0.000 2.084 235 N HA -0.127 4.613 4.740 0.000 0.000 0.190 235 N C 2.102 177.652 175.510 0.066 0.000 1.030 235 N CA 1.785 54.851 53.050 0.028 0.000 0.849 235 N CB -0.542 37.942 38.487 -0.005 0.000 1.012 235 N HN 0.381 nan 8.380 nan 0.000 0.423 236 S N 0.548 116.291 115.700 0.071 0.000 2.419 236 S HA 0.076 4.546 4.470 0.000 0.000 0.233 236 S C 1.950 176.640 174.600 0.150 0.000 1.016 236 S CA 0.398 58.681 58.200 0.138 0.000 0.974 236 S CB -0.069 63.192 63.200 0.102 0.000 0.786 236 S HN 0.236 nan 8.310 nan 0.000 0.492 237 L N 0.830 122.108 121.223 0.091 0.000 2.005 237 L HA -0.070 4.270 4.340 0.000 0.000 0.207 237 L C 2.679 179.597 176.870 0.080 0.000 1.072 237 L CA 1.294 56.175 54.840 0.068 0.000 0.744 237 L CB -0.503 41.581 42.059 0.042 0.000 0.895 237 L HN 0.220 nan 8.230 nan 0.000 0.433 238 E N 0.118 120.371 120.200 0.089 0.000 2.204 238 E HA -0.245 4.105 4.350 0.000 0.000 0.195 238 E C 1.820 178.511 176.600 0.151 0.000 0.990 238 E CA 1.084 57.538 56.400 0.089 0.000 0.821 238 E CB -0.226 29.518 29.700 0.072 0.000 0.750 238 E HN 0.302 nan 8.360 nan 0.000 0.477 239 F N 0.790 120.740 119.950 -0.000 0.000 2.014 239 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 239 F C 1.941 177.741 175.800 -0.000 0.000 1.145 239 F CA 1.504 59.504 58.000 -0.000 0.000 1.178 239 F CB -1.005 37.995 39.000 -0.000 0.000 0.972 239 F HN 0.038 nan 8.300 nan 0.000 0.476 240 L N 0.328 121.498 121.223 -0.089 0.000 2.064 240 L HA -0.356 3.984 4.340 0.000 0.000 0.216 240 L C 2.269 179.059 176.870 -0.133 0.000 1.077 240 L CA 2.098 56.817 54.840 -0.201 0.000 0.766 240 L CB -1.025 40.994 42.059 -0.066 0.000 0.890 240 L HN 0.328 nan 8.230 nan 0.000 0.435 241 N N 0.144 118.815 118.700 -0.047 0.000 2.084 241 N HA -0.164 4.576 4.740 0.000 0.000 0.190 241 N C 1.819 177.304 175.510 -0.041 0.000 1.030 241 N CA 1.037 54.068 53.050 -0.031 0.000 0.849 241 N CB -0.057 38.432 38.487 0.003 0.000 1.012 241 N HN 0.177 nan 8.380 nan 0.000 0.423 242 I N 0.698 121.253 120.570 -0.025 0.000 2.118 242 I HA -0.353 3.817 4.170 0.000 0.000 0.241 242 I C 2.487 178.557 176.117 -0.078 0.000 1.070 242 I CA 1.382 62.670 61.300 -0.018 0.000 1.327 242 I CB -0.399 37.636 38.000 0.058 0.000 1.034 242 I HN 0.390 nan 8.210 nan 0.000 0.405 243 Q N 0.723 120.408 119.800 -0.191 0.000 2.308 243 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 243 Q C 2.120 178.041 176.000 -0.133 0.000 0.985 243 Q CA 1.715 57.388 55.803 -0.218 0.000 0.881 243 Q CB 0.027 28.529 28.738 -0.393 0.000 0.917 243 Q HN 0.410 nan 8.270 nan 0.000 0.443 244 K N -0.429 119.907 120.400 -0.106 0.000 2.098 244 K HA -0.065 4.255 4.320 0.000 0.000 0.203 244 K C 1.526 178.097 176.600 -0.048 0.000 1.051 244 K CA 1.122 57.366 56.287 -0.072 0.000 0.957 244 K CB 0.190 32.655 32.500 -0.059 0.000 0.738 244 K HN 0.146 nan 8.250 nan 0.000 0.447 245 N N 0.608 119.284 118.700 -0.039 0.000 2.166 245 N HA -0.171 4.569 4.740 0.000 0.000 0.186 245 N C 1.717 177.213 175.510 -0.024 0.000 1.019 245 N CA 1.496 54.531 53.050 -0.025 0.000 0.856 245 N CB -0.394 38.084 38.487 -0.015 0.000 0.993 245 N HN 0.212 nan 8.380 nan 0.000 0.426 246 S N -0.426 115.255 115.700 -0.031 0.000 2.348 246 S HA -0.058 4.412 4.470 0.000 0.000 0.221 246 S C 1.107 175.689 174.600 -0.029 0.000 1.033 246 S CA 0.898 59.082 58.200 -0.027 0.000 1.010 246 S CB -0.667 62.514 63.200 -0.033 0.000 0.891 246 S HN 0.259 nan 8.310 nan 0.000 0.442 250 E N 1.073 121.266 120.200 -0.011 0.000 2.106 250 E HA 0.011 4.361 4.350 0.000 0.000 0.192 250 E C 1.742 178.336 176.600 -0.009 0.000 0.984 250 E CA 1.451 57.845 56.400 -0.010 0.000 0.806 250 E CB -0.221 29.472 29.700 -0.012 0.000 0.750 250 E HN 0.705 nan 8.360 nan 0.000 0.458 251 I N 0.735 121.299 120.570 -0.011 0.000 2.208 251 I HA -0.292 3.878 4.170 0.000 0.000 0.245 251 I C 2.616 178.728 176.117 -0.008 0.000 1.097 251 I CA 1.222 62.516 61.300 -0.010 0.000 1.363 251 I CB -0.110 37.883 38.000 -0.011 0.000 1.051 251 I HN 0.072 nan 8.210 nan 0.000 0.413 252 R N 0.188 120.684 120.500 -0.007 0.000 2.115 252 R HA -0.139 4.201 4.340 0.000 0.000 0.226 252 R C 1.804 178.101 176.300 -0.005 0.000 1.100 252 R CA 1.242 57.338 56.100 -0.006 0.000 0.980 252 R CB -0.293 30.003 30.300 -0.006 0.000 0.875 252 R HN 0.341 nan 8.270 nan 0.000 0.445 253 D N 0.797 121.194 120.400 -0.005 0.000 2.117 253 D HA -0.138 4.502 4.640 0.000 0.000 0.197 253 D C 1.842 178.140 176.300 -0.004 0.000 0.987 253 D CA 1.069 55.066 54.000 -0.004 0.000 0.829 253 D CB -0.073 40.725 40.800 -0.004 0.000 0.961 253 D HN 0.209 nan 8.370 nan 0.000 0.460 254 I N 0.834 121.402 120.570 -0.005 0.000 2.252 254 I HA -0.208 3.962 4.170 0.000 0.000 0.245 254 I C 2.092 178.207 176.117 -0.004 0.000 1.102 254 I CA 1.030 62.328 61.300 -0.004 0.000 1.385 254 I CB -0.282 37.715 38.000 -0.005 0.000 1.064 254 I HN 0.010 nan 8.210 nan 0.000 0.414 255 E N 0.264 120.462 120.200 -0.004 0.000 2.204 255 E HA -0.169 4.181 4.350 0.000 0.000 0.195 255 E C 2.274 178.872 176.600 -0.003 0.000 0.990 255 E CA 0.906 57.303 56.400 -0.004 0.000 0.821 255 E CB 0.078 29.775 29.700 -0.004 0.000 0.750 255 E HN 0.279 nan 8.360 nan 0.000 0.477 256 V N 1.261 121.173 119.914 -0.003 0.000 2.239 256 V HA -0.240 3.880 4.120 0.000 0.000 0.242 256 V C 2.030 178.123 176.094 -0.002 0.000 1.038 256 V CA 1.719 64.017 62.300 -0.002 0.000 1.002 256 V CB -0.335 31.487 31.823 -0.002 0.000 0.641 256 V HN 0.235 nan 8.190 nan 0.000 0.449 257 E N -0.285 119.914 120.200 -0.002 0.000 2.136 257 E HA -0.285 4.065 4.350 0.000 0.000 0.208 257 E C 2.167 178.765 176.600 -0.002 0.000 1.035 257 E CA 2.057 58.456 56.400 -0.002 0.000 0.838 257 E CB -0.396 29.303 29.700 -0.002 0.000 0.748 257 E HN 0.459 nan 8.360 nan 0.000 0.459 258 V N 1.083 120.995 119.914 -0.002 0.000 2.295 258 V HA -0.257 3.863 4.120 0.000 0.000 0.246 258 V C 2.403 178.496 176.094 -0.002 0.000 1.049 258 V CA 2.148 64.447 62.300 -0.002 0.000 1.024 258 V CB -0.478 31.343 31.823 -0.003 0.000 0.648 258 V HN 0.235 nan 8.190 nan 0.000 0.447 259 E N 1.075 121.274 120.200 -0.002 0.000 2.077 259 E HA -0.212 4.138 4.350 0.000 0.000 0.193 259 E C 1.876 178.475 176.600 -0.002 0.000 0.989 259 E CA 1.796 58.195 56.400 -0.002 0.000 0.800 259 E CB -0.409 29.290 29.700 -0.002 0.000 0.746 259 E HN 0.603 nan 8.360 nan 0.000 0.452 260 N N -0.068 118.631 118.700 -0.001 0.000 2.244 260 N HA -0.065 4.675 4.740 0.000 0.000 0.183 260 N C 1.690 177.200 175.510 -0.001 0.000 1.016 260 N CA 0.796 53.845 53.050 -0.001 0.000 0.866 260 N CB -0.153 38.333 38.487 -0.001 0.000 0.980 260 N HN 0.250 nan 8.380 nan 0.000 0.430 261 L N -0.031 121.191 121.223 -0.001 0.000 2.179 261 L HA 0.014 4.354 4.340 0.000 0.000 0.208 261 L C 2.258 179.127 176.870 -0.001 0.000 1.096 261 L CA 0.635 55.474 54.840 -0.001 0.000 0.779 261 L CB -0.104 41.955 42.059 -0.001 0.000 0.922 261 L HN 0.052 nan 8.230 nan 0.000 0.443 262 R N 0.414 120.913 120.500 -0.001 0.000 2.148 262 R HA -0.165 4.175 4.340 0.000 0.000 0.227 262 R C 2.394 178.693 176.300 -0.001 0.000 1.103 262 R CA 1.148 57.248 56.100 -0.001 0.000 0.983 262 R CB -0.040 30.259 30.300 -0.001 0.000 0.874 262 R HN 0.570 nan 8.270 nan 0.000 0.451 263 Q N -0.491 119.308 119.800 -0.001 0.000 2.089 263 Q HA -0.084 4.256 4.340 0.000 0.000 0.195 263 Q C 1.546 177.545 176.000 -0.001 0.000 0.963 263 Q CA 0.926 56.728 55.803 -0.001 0.000 0.834 263 Q CB -0.266 28.471 28.738 -0.001 0.000 0.906 263 Q HN 0.096 nan 8.270 nan 0.000 0.452 264 K N 1.089 121.488 120.400 -0.001 0.000 2.107 264 K HA -0.186 4.134 4.320 0.000 0.000 0.211 264 K C 2.260 178.859 176.600 -0.001 0.000 1.049 264 K CA 1.896 58.183 56.287 -0.001 0.000 0.927 264 K CB -0.112 32.388 32.500 -0.001 0.000 0.714 264 K HN 0.150 nan 8.250 nan 0.000 0.452 265 K N 0.870 121.270 120.400 -0.001 0.000 2.148 265 K HA -0.196 4.124 4.320 0.000 0.000 0.204 265 K C 1.854 178.454 176.600 -0.001 0.000 1.050 265 K CA 1.470 57.756 56.287 -0.001 0.000 0.942 265 K CB 0.136 32.635 32.500 -0.001 0.000 0.724 265 K HN 0.001 nan 8.250 nan 0.000 0.446 266 E N 1.024 121.224 120.200 -0.001 0.000 2.072 266 E HA -0.074 4.276 4.350 0.000 0.000 0.190 266 E C 1.827 178.427 176.600 -0.001 0.000 0.982 266 E CA 1.191 57.591 56.400 -0.001 0.000 0.803 266 E CB 0.154 29.854 29.700 -0.001 0.000 0.755 266 E HN 0.144 nan 8.360 nan 0.000 0.453 267 K N 0.021 120.420 120.400 -0.001 0.000 2.002 267 K HA -0.113 4.207 4.320 0.000 0.000 0.209 267 K C 2.189 178.789 176.600 -0.001 0.000 1.048 267 K CA 1.230 57.517 56.287 -0.001 0.000 0.930 267 K CB -0.379 32.121 32.500 -0.001 0.000 0.714 267 K HN 0.210 nan 8.250 nan 0.000 0.438 268 L N 0.996 122.219 121.223 -0.001 0.000 2.129 268 L HA -0.225 4.115 4.340 0.000 0.000 0.212 268 L C 2.318 179.188 176.870 -0.001 0.000 1.087 268 L CA 1.077 55.916 54.840 -0.001 0.000 0.757 268 L CB -0.410 41.649 42.059 -0.001 0.000 0.896 268 L HN 0.208 nan 8.230 nan 0.000 0.434 269 L N -0.977 120.246 121.223 -0.001 0.000 2.313 269 L HA -0.041 4.299 4.340 0.000 0.000 0.214 269 L C 2.590 179.460 176.870 -0.001 0.000 1.119 269 L CA 0.799 55.639 54.840 -0.001 0.000 0.809 269 L CB -0.799 41.260 42.059 -0.001 0.000 0.933 269 L HN 0.259 nan 8.230 nan 0.000 0.449 270 G N -0.218 108.582 108.800 -0.001 0.000 2.404 270 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 270 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 270 G C 1.642 176.542 174.900 -0.000 0.000 1.174 270 G CA 0.318 45.417 45.100 -0.000 0.000 0.780 270 G HN 0.158 nan 8.290 nan 0.000 0.537 271 K N -0.042 120.358 120.400 -0.000 0.000 2.000 271 K HA -0.146 4.174 4.320 0.000 0.000 0.218 271 K C 2.505 179.104 176.600 -0.000 0.000 1.053 271 K CA 1.638 57.925 56.287 -0.000 0.000 0.946 271 K CB -0.380 32.120 32.500 -0.000 0.000 0.723 271 K HN 0.242 nan 8.250 nan 0.000 0.446 272 I N 0.820 121.390 120.570 -0.000 0.000 2.145 272 I HA -0.319 3.851 4.170 0.000 0.000 0.244 272 I C 2.572 178.688 176.117 -0.000 0.000 1.075 272 I CA 1.646 62.945 61.300 -0.000 0.000 1.332 272 I CB -1.384 36.616 38.000 -0.000 0.000 1.033 272 I HN 0.224 nan 8.210 nan 0.000 0.410 273 A N 1.594 124.413 122.820 -0.000 0.000 1.873 273 A HA -0.258 4.062 4.320 0.000 0.000 0.218 273 A C 2.094 179.678 177.584 -0.000 0.000 1.193 273 A CA 2.359 54.396 52.037 -0.000 0.000 0.629 273 A CB -0.833 18.167 19.000 -0.000 0.000 0.826 273 A HN 0.476 nan 8.150 nan 0.000 0.447 274 N N 0.022 118.721 118.700 -0.000 0.000 2.142 274 N HA -0.078 4.662 4.740 0.000 0.000 0.186 274 N C 1.666 177.176 175.510 -0.000 0.000 1.023 274 N CA 1.472 54.522 53.050 -0.000 0.000 0.852 274 N CB -0.532 37.955 38.487 -0.000 0.000 0.998 274 N HN 0.586 nan 8.380 nan 0.000 0.424 275 I N 1.543 122.112 120.570 -0.000 0.000 2.127 275 I HA -0.269 3.901 4.170 0.000 0.000 0.241 275 I C 2.058 178.175 176.117 -0.000 0.000 1.075 275 I CA 1.339 62.638 61.300 -0.000 0.000 1.334 275 I CB -0.244 37.756 38.000 -0.000 0.000 1.040 275 I HN 0.172 nan 8.210 nan 0.000 0.405 276 E N 0.049 120.249 120.200 -0.000 0.000 2.118 276 E HA -0.302 4.048 4.350 0.000 0.000 0.195 276 E C 2.177 178.777 176.600 -0.000 0.000 0.992 276 E CA 1.176 57.576 56.400 -0.000 0.000 0.804 276 E CB -0.114 29.586 29.700 -0.000 0.000 0.741 276 E HN 0.480 nan 8.360 nan 0.000 0.458 277 Q N 0.343 120.143 119.800 -0.000 0.000 2.187 277 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 277 Q C 1.982 177.982 176.000 -0.000 0.000 0.957 277 Q CA 0.653 56.456 55.803 -0.000 0.000 0.857 277 Q CB 0.137 28.875 28.738 -0.000 0.000 0.929 277 Q HN 0.136 nan 8.270 nan 0.000 0.453 278 N N 0.787 119.486 118.700 -0.000 0.000 2.080 278 N HA -0.166 4.574 4.740 0.000 0.000 0.189 278 N C 1.618 177.128 175.510 -0.000 0.000 1.036 278 N CA 1.385 54.435 53.050 -0.000 0.000 0.846 278 N CB -0.064 38.422 38.487 -0.000 0.000 1.015 278 N HN 0.290 nan 8.380 nan 0.000 0.423 279 Q N -0.101 119.699 119.800 -0.000 0.000 2.173 279 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 279 Q C 0.877 176.877 176.000 -0.000 0.000 0.989 279 Q CA 0.835 56.638 55.803 -0.000 0.000 0.872 279 Q CB -0.009 28.729 28.738 -0.000 0.000 0.909 279 Q HN 0.342 nan 8.270 nan 0.000 0.420 283 E N 1.228 121.428 120.200 -0.000 0.000 2.301 283 E HA -0.269 4.081 4.350 0.000 0.000 0.202 283 E C 1.046 177.646 176.600 -0.000 0.000 1.017 283 E CA 1.847 58.247 56.400 -0.000 0.000 0.831 283 E CB 0.026 29.726 29.700 -0.000 0.000 0.742 283 E HN 0.365 nan 8.360 nan 0.000 0.491 284 D N 0.043 120.442 120.400 -0.000 0.000 2.077 284 D HA -0.148 4.492 4.640 0.000 0.000 0.193 284 D C 1.652 177.952 176.300 -0.000 0.000 0.989 284 D CA 0.835 54.835 54.000 -0.000 0.000 0.831 284 D CB -0.410 40.390 40.800 -0.000 0.000 0.979 284 D HN 0.143 nan 8.370 nan 0.000 0.449 285 N N 0.014 118.714 118.700 -0.000 0.000 2.137 285 N HA -0.172 4.568 4.740 0.000 0.000 0.190 285 N C 1.958 177.468 175.510 -0.000 0.000 1.017 285 N CA 0.568 53.618 53.050 -0.000 0.000 0.859 285 N CB -0.079 38.407 38.487 -0.000 0.000 1.002 285 N HN 0.060 nan 8.380 nan 0.000 0.428 286 L N 1.677 122.900 121.223 -0.000 0.000 1.994 286 L HA -0.118 4.222 4.340 0.000 0.000 0.208 286 L C 1.669 178.539 176.870 -0.000 0.000 1.071 286 L CA 1.879 56.719 54.840 -0.000 0.000 0.745 286 L CB -0.271 41.788 42.059 -0.000 0.000 0.892 286 L HN -0.074 nan 8.230 nan 0.000 0.431 287 K N -1.057 119.343 120.400 -0.000 0.000 2.487 287 K HA 0.024 4.344 4.320 0.000 0.000 0.192 287 K C 1.962 178.562 176.600 -0.000 0.000 1.027 287 K CA 0.371 56.658 56.287 -0.000 0.000 1.054 287 K CB 0.089 32.589 32.500 -0.000 0.000 0.824 287 K HN 0.464 nan 8.250 nan 0.000 0.510 288 Q N 0.324 120.124 119.800 -0.000 0.000 2.137 288 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 288 Q C 2.001 178.001 176.000 -0.000 0.000 0.960 288 Q CA 1.029 56.832 55.803 -0.000 0.000 0.847 288 Q CB 0.062 28.799 28.738 -0.000 0.000 0.915 288 Q HN 0.490 nan 8.270 nan 0.000 0.448 289 I N -2.196 118.374 120.570 -0.000 0.000 3.111 289 I HA -0.004 4.166 4.170 0.000 0.000 0.272 289 I C 0.703 176.820 176.117 -0.000 0.000 1.268 289 I CA 0.871 62.171 61.300 -0.000 0.000 1.467 289 I CB -0.003 37.997 38.000 -0.000 0.000 1.087 289 I HN -0.104 nan 8.210 nan 0.000 0.467 290 D N 2.261 122.661 120.400 -0.000 0.000 2.338 290 D HA -0.063 4.577 4.640 0.000 0.000 0.239 290 D C 0.176 176.476 176.300 -0.000 0.000 1.095 290 D CA 0.841 54.841 54.000 -0.000 0.000 0.888 290 D CB 0.001 40.801 40.800 -0.000 0.000 0.899 290 D HN 0.809 nan 8.370 nan 0.000 0.525 291 D N -1.896 118.504 120.400 -0.000 0.000 2.530 291 D HA -0.012 4.628 4.640 0.000 0.000 0.290 291 D C 0.154 176.454 176.300 -0.000 0.000 1.398 291 D CA -0.490 53.510 54.000 -0.000 0.000 0.848 291 D CB -0.052 40.748 40.800 -0.000 0.000 1.279 291 D HN 0.068 nan 8.370 nan 0.000 0.483 292 R N 0.000 120.500 120.500 -0.000 0.000 2.786 292 R HA 0.000 4.340 4.340 0.000 0.000 0.208 292 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 292 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535