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_A DATA FIRST_RESID 229 DATA SEQUENCE GPQTLVNSLE FLNIQKNSTX SEIRDIEVEV ENLRQKKEKL LGKIANIEQN DATA SEQUENCE QLXLEDNLKQ IDD 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 0.000 174.898 174.900 -0.003 0.000 0.946 229 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 230 P HA -0.107 nan 4.420 nan 0.000 0.220 230 P C 1.323 178.624 177.300 0.002 0.000 1.148 230 P CA 1.256 64.357 63.100 0.001 0.000 0.803 230 P CB 0.371 32.072 31.700 0.002 0.000 0.782 231 Q N 0.181 119.981 119.800 0.000 0.000 1.994 231 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 231 Q C 2.382 178.382 176.000 -0.001 0.000 0.976 231 Q CA 2.230 58.033 55.803 0.001 0.000 0.828 231 Q CB -1.560 27.177 28.738 -0.001 0.000 0.894 231 Q HN 0.044 nan 8.270 nan 0.000 0.432 232 T N 0.917 115.467 114.554 -0.007 0.000 2.680 232 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 232 T C 1.570 176.265 174.700 -0.009 0.000 1.033 232 T CA 1.628 63.720 62.100 -0.013 0.000 1.152 232 T CB -0.321 68.537 68.868 -0.017 0.000 0.859 232 T HN 0.239 nan 8.240 nan 0.000 0.452 233 L N 0.102 121.324 121.223 -0.002 0.000 2.156 233 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 233 L C 2.550 179.428 176.870 0.013 0.000 1.095 233 L CA 0.573 55.416 54.840 0.004 0.000 0.770 233 L CB -0.384 41.678 42.059 0.005 0.000 0.914 233 L HN 0.163 nan 8.230 nan 0.000 0.439 234 V N 0.076 119.998 119.914 0.013 0.000 2.346 234 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 234 V C 2.145 178.258 176.094 0.031 0.000 1.037 234 V CA 1.500 63.813 62.300 0.020 0.000 1.029 234 V CB -0.528 31.304 31.823 0.016 0.000 0.663 234 V HN 0.459 nan 8.190 nan 0.000 0.454 235 N N 0.205 118.921 118.700 0.026 0.000 2.137 235 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 235 N C 2.051 177.595 175.510 0.057 0.000 1.017 235 N CA 1.873 54.944 53.050 0.035 0.000 0.859 235 N CB -0.424 38.068 38.487 0.007 0.000 1.002 235 N HN 0.359 nan 8.380 nan 0.000 0.428 236 S N 0.361 116.082 115.700 0.035 0.000 2.362 236 S HA 0.149 4.619 4.470 -0.000 0.000 0.221 236 S C 2.052 176.719 174.600 0.111 0.000 1.032 236 S CA 0.273 58.502 58.200 0.047 0.000 0.973 236 S CB -0.089 63.115 63.200 0.006 0.000 0.849 236 S HN 0.189 nan 8.310 nan 0.000 0.465 237 L N 1.525 122.793 121.223 0.075 0.000 2.042 237 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 237 L C 2.670 179.591 176.870 0.085 0.000 1.076 237 L CA 1.606 56.489 54.840 0.071 0.000 0.749 237 L CB -0.511 41.574 42.059 0.043 0.000 0.893 237 L HN 0.410 nan 8.230 nan 0.000 0.432 238 E N 0.044 120.297 120.200 0.088 0.000 2.051 238 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 238 E C 2.186 178.853 176.600 0.112 0.000 0.991 238 E CA 1.477 57.925 56.400 0.081 0.000 0.799 238 E CB -0.166 29.578 29.700 0.074 0.000 0.748 238 E HN 0.382 nan 8.360 nan 0.000 0.449 239 F N 1.477 121.427 119.950 -0.000 0.000 2.046 239 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 239 F C 2.100 177.900 175.800 -0.000 0.000 1.123 239 F CA 1.698 59.698 58.000 -0.000 0.000 1.199 239 F CB -0.403 38.597 39.000 -0.000 0.000 0.972 239 F HN -0.004 nan 8.300 nan 0.000 0.474 240 L N 0.288 121.643 121.223 0.220 0.000 2.103 240 L HA -0.336 4.004 4.340 -0.000 0.000 0.215 240 L C 2.157 179.000 176.870 -0.045 0.000 1.080 240 L CA 1.985 56.867 54.840 0.071 0.000 0.764 240 L CB -0.957 41.170 42.059 0.113 0.000 0.890 240 L HN 0.300 nan 8.230 nan 0.000 0.435 241 N N -0.183 118.503 118.700 -0.023 0.000 2.171 241 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 241 N C 1.696 177.159 175.510 -0.079 0.000 1.021 241 N CA 0.719 53.747 53.050 -0.036 0.000 0.854 241 N CB -0.012 38.470 38.487 -0.008 0.000 0.994 241 N HN 0.083 nan 8.380 nan 0.000 0.426 242 I N 1.340 121.838 120.570 -0.120 0.000 2.087 242 I HA -0.390 3.780 4.170 -0.000 0.000 0.240 242 I C 2.309 178.313 176.117 -0.189 0.000 1.054 242 I CA 1.530 62.732 61.300 -0.163 0.000 1.311 242 I CB -0.403 37.462 38.000 -0.224 0.000 1.024 242 I HN 0.289 nan 8.210 nan 0.000 0.402 243 Q N -0.085 119.548 119.800 -0.279 0.000 2.133 243 Q HA -0.323 4.017 4.340 -0.000 0.000 0.208 243 Q C 2.311 178.243 176.000 -0.114 0.000 0.991 243 Q CA 2.096 57.771 55.803 -0.213 0.000 0.867 243 Q CB -0.342 28.261 28.738 -0.226 0.000 0.911 243 Q HN 0.470 nan 8.270 nan 0.000 0.417 244 K N 0.563 120.911 120.400 -0.087 0.000 1.978 244 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 244 K C 1.741 178.312 176.600 -0.048 0.000 1.049 244 K CA 1.620 57.876 56.287 -0.051 0.000 0.939 244 K CB -0.050 32.429 32.500 -0.035 0.000 0.721 244 K HN 0.143 nan 8.250 nan 0.000 0.441 245 N N 0.849 119.519 118.700 -0.051 0.000 2.036 245 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 245 N C 1.889 177.373 175.510 -0.043 0.000 1.037 245 N CA 1.843 54.868 53.050 -0.042 0.000 0.855 245 N CB -0.815 37.647 38.487 -0.041 0.000 1.033 245 N HN 0.347 nan 8.380 nan 0.000 0.423 246 S N -0.276 115.390 115.700 -0.058 0.000 2.442 246 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 246 S C 1.028 175.601 174.600 -0.045 0.000 1.007 246 S CA 0.714 58.882 58.200 -0.054 0.000 0.965 246 S CB -0.297 62.860 63.200 -0.072 0.000 0.773 246 S HN 0.254 nan 8.310 nan 0.000 0.504 250 E N 1.373 121.563 120.200 -0.017 0.000 2.160 250 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 250 E C 1.570 178.164 176.600 -0.011 0.000 0.991 250 E CA 1.581 57.973 56.400 -0.013 0.000 0.810 250 E CB -0.121 29.571 29.700 -0.014 0.000 0.742 250 E HN 0.585 nan 8.360 nan 0.000 0.466 251 I N 0.451 121.014 120.570 -0.012 0.000 2.252 251 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 251 I C 2.429 178.541 176.117 -0.008 0.000 1.102 251 I CA 0.973 62.267 61.300 -0.009 0.000 1.385 251 I CB -0.143 37.852 38.000 -0.010 0.000 1.064 251 I HN 0.011 nan 8.210 nan 0.000 0.414 252 R N 0.560 121.055 120.500 -0.009 0.000 2.115 252 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 252 R C 1.817 178.113 176.300 -0.007 0.000 1.111 252 R CA 1.407 57.502 56.100 -0.008 0.000 0.976 252 R CB -0.225 30.069 30.300 -0.009 0.000 0.870 252 R HN 0.337 nan 8.270 nan 0.000 0.445 253 D N 0.562 120.957 120.400 -0.008 0.000 2.097 253 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 253 D C 1.846 178.142 176.300 -0.006 0.000 0.989 253 D CA 1.071 55.066 54.000 -0.007 0.000 0.827 253 D CB -0.128 40.667 40.800 -0.008 0.000 0.966 253 D HN 0.188 nan 8.370 nan 0.000 0.456 254 I N 0.979 121.546 120.570 -0.006 0.000 2.179 254 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 254 I C 2.192 178.307 176.117 -0.005 0.000 1.088 254 I CA 1.184 62.481 61.300 -0.005 0.000 1.357 254 I CB -0.258 37.739 38.000 -0.005 0.000 1.051 254 I HN 0.013 nan 8.210 nan 0.000 0.409 255 E N 0.202 120.399 120.200 -0.005 0.000 2.160 255 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 255 E C 2.281 178.879 176.600 -0.004 0.000 0.991 255 E CA 1.198 57.595 56.400 -0.004 0.000 0.810 255 E CB 0.014 29.711 29.700 -0.005 0.000 0.742 255 E HN 0.319 nan 8.360 nan 0.000 0.466 256 V N 1.183 121.094 119.914 -0.004 0.000 2.283 256 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 256 V C 2.184 178.276 176.094 -0.003 0.000 1.039 256 V CA 1.599 63.897 62.300 -0.004 0.000 1.016 256 V CB -0.376 31.444 31.823 -0.004 0.000 0.650 256 V HN 0.228 nan 8.190 nan 0.000 0.449 257 E N -0.096 120.102 120.200 -0.004 0.000 2.130 257 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 257 E C 2.198 178.797 176.600 -0.003 0.000 0.998 257 E CA 1.784 58.182 56.400 -0.003 0.000 0.806 257 E CB -0.126 29.572 29.700 -0.003 0.000 0.738 257 E HN 0.469 nan 8.360 nan 0.000 0.459 258 V N 0.822 120.735 119.914 -0.003 0.000 2.548 258 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 258 V C 2.247 178.340 176.094 -0.002 0.000 1.055 258 V CA 1.537 63.835 62.300 -0.003 0.000 1.065 258 V CB -0.318 31.504 31.823 -0.003 0.000 0.681 258 V HN 0.149 nan 8.190 nan 0.000 0.462 259 E N 1.346 121.545 120.200 -0.003 0.000 2.077 259 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 259 E C 2.011 178.609 176.600 -0.002 0.000 0.989 259 E CA 1.571 57.969 56.400 -0.002 0.000 0.800 259 E CB -0.385 29.314 29.700 -0.003 0.000 0.746 259 E HN 0.588 nan 8.360 nan 0.000 0.452 260 N N 0.143 118.842 118.700 -0.002 0.000 2.120 260 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 260 N C 1.948 177.457 175.510 -0.002 0.000 1.024 260 N CA 1.117 54.165 53.050 -0.002 0.000 0.852 260 N CB -0.369 38.117 38.487 -0.002 0.000 1.003 260 N HN 0.258 nan 8.380 nan 0.000 0.424 261 L N 0.570 121.792 121.223 -0.002 0.000 2.275 261 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 261 L C 2.453 179.322 176.870 -0.001 0.000 1.119 261 L CA 0.715 55.554 54.840 -0.002 0.000 0.790 261 L CB -0.173 41.885 42.059 -0.002 0.000 0.919 261 L HN 0.110 nan 8.230 nan 0.000 0.443 262 R N -0.233 120.266 120.500 -0.002 0.000 2.062 262 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 262 R C 2.291 178.590 176.300 -0.001 0.000 1.125 262 R CA 1.049 57.148 56.100 -0.001 0.000 0.966 262 R CB -0.179 30.120 30.300 -0.002 0.000 0.861 262 R HN 0.403 nan 8.270 nan 0.000 0.433 263 Q N 0.323 120.122 119.800 -0.001 0.000 2.181 263 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 263 Q C 1.956 177.955 176.000 -0.001 0.000 0.980 263 Q CA 1.248 57.050 55.803 -0.001 0.000 0.862 263 Q CB 0.075 28.812 28.738 -0.001 0.000 0.905 263 Q HN 0.154 nan 8.270 nan 0.000 0.429 264 K N 0.716 121.115 120.400 -0.001 0.000 2.062 264 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 264 K C 1.968 178.568 176.600 -0.001 0.000 1.051 264 K CA 0.803 57.090 56.287 -0.001 0.000 0.941 264 K CB 0.043 32.542 32.500 -0.001 0.000 0.719 264 K HN 0.026 nan 8.250 nan 0.000 0.440 265 K N 1.240 121.639 120.400 -0.001 0.000 2.155 265 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 265 K C 1.851 178.451 176.600 -0.001 0.000 1.052 265 K CA 1.102 57.388 56.287 -0.001 0.000 0.948 265 K CB 0.116 32.615 32.500 -0.001 0.000 0.728 265 K HN 0.140 nan 8.250 nan 0.000 0.448 266 E N 0.953 121.153 120.200 -0.001 0.000 2.031 266 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 266 E C 1.741 178.341 176.600 -0.001 0.000 0.994 266 E CA 1.493 57.892 56.400 -0.001 0.000 0.800 266 E CB 0.148 29.848 29.700 -0.001 0.000 0.752 266 E HN 0.171 nan 8.360 nan 0.000 0.447 267 K N 0.193 120.593 120.400 -0.001 0.000 2.063 267 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 267 K C 2.213 178.812 176.600 -0.001 0.000 1.048 267 K CA 1.269 57.555 56.287 -0.001 0.000 0.928 267 K CB -0.139 32.361 32.500 -0.001 0.000 0.713 267 K HN 0.163 nan 8.250 nan 0.000 0.442 268 L N 0.582 121.804 121.223 -0.001 0.000 2.131 268 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 268 L C 2.129 178.999 176.870 -0.001 0.000 1.092 268 L CA 0.911 55.750 54.840 -0.001 0.000 0.759 268 L CB -0.189 41.870 42.059 -0.001 0.000 0.903 268 L HN 0.206 nan 8.230 nan 0.000 0.435 269 L N -1.130 120.093 121.223 -0.001 0.000 2.131 269 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 269 L C 2.607 179.477 176.870 -0.001 0.000 1.087 269 L CA 0.981 55.820 54.840 -0.001 0.000 0.767 269 L CB -0.925 41.134 42.059 -0.001 0.000 0.917 269 L HN 0.309 nan 8.230 nan 0.000 0.441 270 G N 0.185 108.985 108.800 -0.001 0.000 2.476 270 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 270 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 270 G C 1.657 176.556 174.900 -0.001 0.000 1.164 270 G CA 1.028 46.127 45.100 -0.001 0.000 0.768 270 G HN 0.279 nan 8.290 nan 0.000 0.560 271 K N 0.101 120.501 120.400 -0.001 0.000 2.148 271 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 271 K C 2.424 179.024 176.600 -0.000 0.000 1.050 271 K CA 0.609 56.896 56.287 -0.001 0.000 0.942 271 K CB -0.159 32.341 32.500 -0.001 0.000 0.724 271 K HN 0.235 nan 8.250 nan 0.000 0.446 272 I N 1.624 122.194 120.570 -0.000 0.000 2.264 272 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 272 I C 2.492 178.608 176.117 -0.000 0.000 1.111 272 I CA 1.365 62.664 61.300 -0.000 0.000 1.382 272 I CB -1.463 36.536 38.000 -0.000 0.000 1.060 272 I HN 0.201 nan 8.210 nan 0.000 0.418 273 A N 1.070 123.890 122.820 -0.000 0.000 1.854 273 A HA -0.247 4.073 4.320 -0.000 0.000 0.214 273 A C 2.180 179.764 177.584 -0.000 0.000 1.192 273 A CA 1.926 53.963 52.037 -0.000 0.000 0.611 273 A CB -1.082 17.918 19.000 -0.000 0.000 0.832 273 A HN 0.451 nan 8.150 nan 0.000 0.442 274 N N 0.091 118.790 118.700 -0.000 0.000 2.091 274 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 274 N C 1.460 176.970 175.510 -0.000 0.000 1.021 274 N CA 2.177 55.226 53.050 -0.000 0.000 0.862 274 N CB -0.437 38.050 38.487 -0.000 0.000 1.018 274 N HN 0.528 nan 8.380 nan 0.000 0.429 275 I N 0.277 120.847 120.570 -0.000 0.000 2.208 275 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 275 I C 2.058 178.175 176.117 -0.000 0.000 1.097 275 I CA 1.337 62.636 61.300 -0.000 0.000 1.363 275 I CB -0.232 37.768 38.000 -0.000 0.000 1.051 275 I HN 0.320 nan 8.210 nan 0.000 0.413 276 E N -0.079 120.121 120.200 -0.000 0.000 2.170 276 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 276 E C 2.211 178.811 176.600 -0.000 0.000 0.981 276 E CA 0.449 56.849 56.400 -0.000 0.000 0.830 276 E CB 0.047 29.746 29.700 -0.000 0.000 0.775 276 E HN 0.475 nan 8.360 nan 0.000 0.470 277 Q N 1.088 120.887 119.800 -0.000 0.000 2.014 277 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 277 Q C 1.968 177.968 176.000 -0.000 0.000 0.993 277 Q CA 1.167 56.970 55.803 -0.000 0.000 0.850 277 Q CB -0.838 27.900 28.738 -0.000 0.000 0.916 277 Q HN 0.201 nan 8.270 nan 0.000 0.417 278 N N 1.127 119.826 118.700 -0.000 0.000 2.021 278 N HA -0.208 4.532 4.740 -0.000 0.000 0.198 278 N C 1.823 177.333 175.510 -0.000 0.000 1.041 278 N CA 1.926 54.975 53.050 -0.000 0.000 0.862 278 N CB -0.169 38.318 38.487 -0.000 0.000 1.048 278 N HN 0.350 nan 8.380 nan 0.000 0.427 279 Q N -0.164 119.636 119.800 -0.000 0.000 2.112 279 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 279 Q C 0.946 176.945 176.000 -0.000 0.000 0.987 279 Q CA 0.688 56.491 55.803 -0.000 0.000 0.858 279 Q CB -0.067 28.671 28.738 -0.000 0.000 0.905 279 Q HN 0.387 nan 8.270 nan 0.000 0.420 283 E N 1.002 121.201 120.200 -0.000 0.000 2.158 283 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 283 E C 0.998 177.598 176.600 -0.000 0.000 0.982 283 E CA 1.306 57.706 56.400 -0.000 0.000 0.823 283 E CB 0.372 30.072 29.700 -0.000 0.000 0.766 283 E HN 0.363 nan 8.360 nan 0.000 0.468 284 D N 0.565 120.965 120.400 -0.000 0.000 2.097 284 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 284 D C 1.753 178.053 176.300 -0.000 0.000 0.984 284 D CA 0.584 54.584 54.000 -0.000 0.000 0.826 284 D CB -0.449 40.351 40.800 -0.000 0.000 0.973 284 D HN 0.140 nan 8.370 nan 0.000 0.460 285 N N 0.942 119.641 118.700 -0.000 0.000 2.061 285 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 285 N C 2.017 177.527 175.510 -0.000 0.000 1.030 285 N CA 0.801 53.851 53.050 -0.000 0.000 0.856 285 N CB -0.348 38.139 38.487 -0.000 0.000 1.023 285 N HN 0.216 nan 8.380 nan 0.000 0.424 286 L N 0.520 121.743 121.223 -0.000 0.000 2.141 286 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 286 L C 2.564 179.434 176.870 -0.000 0.000 1.094 286 L CA 0.914 55.754 54.840 -0.000 0.000 0.763 286 L CB -0.217 41.842 42.059 -0.000 0.000 0.908 286 L HN 0.157 nan 8.230 nan 0.000 0.437 287 K N -0.272 120.128 120.400 -0.000 0.000 1.991 287 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 287 K C 2.112 178.712 176.600 -0.000 0.000 1.045 287 K CA 1.189 57.476 56.287 -0.000 0.000 0.937 287 K CB -0.128 32.372 32.500 -0.000 0.000 0.720 287 K HN 0.275 nan 8.250 nan 0.000 0.438 288 Q N 0.635 120.435 119.800 -0.000 0.000 2.142 288 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 288 Q C 2.127 178.127 176.000 -0.000 0.000 1.004 288 Q CA 1.954 57.757 55.803 -0.000 0.000 0.883 288 Q CB -0.376 28.362 28.738 -0.000 0.000 0.939 288 Q HN 0.332 nan 8.270 nan 0.000 0.413 289 I N 0.790 121.360 120.570 -0.000 0.000 2.248 289 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 289 I C 1.266 177.383 176.117 -0.000 0.000 1.107 289 I CA 1.315 62.615 61.300 -0.000 0.000 1.373 289 I CB -0.167 37.833 38.000 -0.000 0.000 1.055 289 I HN 0.162 nan 8.210 nan 0.000 0.418 290 D N 0.810 121.210 120.400 -0.000 0.000 2.403 290 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 290 D C 0.034 176.334 176.300 -0.000 0.000 0.995 290 D CA 0.797 54.797 54.000 -0.000 0.000 0.928 290 D CB -0.187 40.613 40.800 -0.000 0.000 0.887 290 D HN 0.398 nan 8.370 nan 0.000 0.529 291 D N 0.000 120.400 120.400 -0.000 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 291 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683