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 3ehf_1_C DATA FIRST_RESID 185 DATA SEQUENCE RDLHDTLGQK LSLIGLKSDL ARKLIYKDPE QAARELKSVQ QTARTSLNEV DATA SEQUENCE RKIVSS 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 185 R HA 0.000 nan 4.340 nan 0.000 0.208 185 R C 0.000 176.343 176.300 0.071 0.000 0.893 185 R CA 0.000 56.126 56.100 0.043 0.000 0.921 185 R CB 0.000 30.314 30.300 0.024 0.000 0.687 186 D N 0.640 121.068 120.400 0.047 0.000 2.271 186 D HA 0.069 4.709 4.640 -0.000 0.000 0.207 186 D C 1.834 178.161 176.300 0.044 0.000 0.983 186 D CA 1.941 55.967 54.000 0.043 0.000 0.878 186 D CB -0.269 40.546 40.800 0.025 0.000 0.920 186 D HN 0.753 nan 8.370 nan 0.000 0.479 187 L N -0.936 120.318 121.223 0.051 0.000 2.056 187 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 187 L C 2.447 179.348 176.870 0.050 0.000 1.078 187 L CA 2.512 57.377 54.840 0.041 0.000 0.749 187 L CB -0.464 41.619 42.059 0.040 0.000 0.901 187 L HN 0.490 nan 8.230 nan 0.000 0.433 188 H N -0.004 119.066 119.070 -0.000 0.000 2.319 188 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 188 H C 2.047 177.375 175.328 -0.000 0.000 1.092 188 H CA 2.721 58.768 56.048 -0.000 0.000 1.302 188 H CB -0.555 29.207 29.762 -0.000 0.000 1.373 188 H HN 0.569 nan 8.280 nan 0.000 0.497 189 D N -0.940 119.511 120.400 0.084 0.000 2.120 189 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 189 D C 2.283 178.555 176.300 -0.047 0.000 0.994 189 D CA 3.111 57.126 54.000 0.024 0.000 0.838 189 D CB -1.600 39.234 40.800 0.056 0.000 0.976 189 D HN 0.676 nan 8.370 nan 0.000 0.447 190 T N -1.308 113.231 114.554 -0.025 0.000 2.639 190 T HA -0.046 4.304 4.350 -0.000 0.000 0.261 190 T C 2.350 177.019 174.700 -0.051 0.000 1.053 190 T CA 1.355 63.437 62.100 -0.030 0.000 1.158 190 T CB -0.632 68.227 68.868 -0.014 0.000 0.863 190 T HN 0.352 nan 8.240 nan 0.000 0.413 191 L N 1.323 122.516 121.223 -0.051 0.000 2.079 191 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 191 L C 3.113 179.927 176.870 -0.092 0.000 1.081 191 L CA 1.416 56.222 54.840 -0.057 0.000 0.752 191 L CB -1.059 40.975 42.059 -0.040 0.000 0.896 191 L HN 0.584 nan 8.230 nan 0.000 0.433 192 G N 0.042 108.742 108.800 -0.165 0.000 2.459 192 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 192 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 192 G C 1.398 176.218 174.900 -0.133 0.000 1.183 192 G CA 0.914 45.880 45.100 -0.223 0.000 0.776 192 G HN 0.599 nan 8.290 nan 0.000 0.552 193 Q N 0.004 119.740 119.800 -0.106 0.000 2.167 193 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 193 Q C 2.287 178.259 176.000 -0.047 0.000 0.970 193 Q CA 1.360 57.125 55.803 -0.064 0.000 0.855 193 Q CB -0.242 28.469 28.738 -0.044 0.000 0.911 193 Q HN 0.366 nan 8.270 nan 0.000 0.438 194 K N 0.665 121.037 120.400 -0.047 0.000 2.057 194 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 194 K C 2.089 178.670 176.600 -0.032 0.000 1.050 194 K CA 1.175 57.442 56.287 -0.033 0.000 0.935 194 K CB -0.057 32.426 32.500 -0.029 0.000 0.715 194 K HN 0.250 nan 8.250 nan 0.000 0.439 195 L N 0.700 121.899 121.223 -0.039 0.000 2.156 195 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 195 L C 2.698 179.550 176.870 -0.029 0.000 1.095 195 L CA 0.799 55.620 54.840 -0.032 0.000 0.770 195 L CB -0.387 41.651 42.059 -0.036 0.000 0.914 195 L HN 0.206 nan 8.230 nan 0.000 0.439 196 S N 0.450 116.129 115.700 -0.036 0.000 2.356 196 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 196 S C 2.001 176.589 174.600 -0.020 0.000 1.032 196 S CA 1.275 59.458 58.200 -0.028 0.000 1.005 196 S CB -0.244 62.937 63.200 -0.032 0.000 0.867 196 S HN 0.288 nan 8.310 nan 0.000 0.449 197 L N 1.578 122.789 121.223 -0.021 0.000 2.083 197 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 197 L C 2.147 179.009 176.870 -0.014 0.000 1.083 197 L CA 1.619 56.450 54.840 -0.016 0.000 0.752 197 L CB -0.677 41.372 42.059 -0.016 0.000 0.899 197 L HN 0.450 nan 8.230 nan 0.000 0.433 198 I N -0.767 119.794 120.570 -0.016 0.000 2.142 198 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 198 I C 2.506 178.616 176.117 -0.012 0.000 1.078 198 I CA 1.332 62.624 61.300 -0.014 0.000 1.343 198 I CB -1.231 36.761 38.000 -0.015 0.000 1.046 198 I HN 0.424 nan 8.210 nan 0.000 0.405 199 G N 1.436 110.228 108.800 -0.012 0.000 2.586 199 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 199 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 199 G C 1.647 176.542 174.900 -0.008 0.000 1.216 199 G CA 1.068 46.162 45.100 -0.010 0.000 0.786 199 G HN 0.280 nan 8.290 nan 0.000 0.583 200 L N -0.073 121.146 121.223 -0.008 0.000 1.989 200 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 200 L C 3.011 179.878 176.870 -0.006 0.000 1.071 200 L CA 1.637 56.473 54.840 -0.006 0.000 0.749 200 L CB -0.364 41.691 42.059 -0.006 0.000 0.890 200 L HN 0.151 nan 8.230 nan 0.000 0.431 201 K N -0.255 120.141 120.400 -0.008 0.000 2.097 201 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 201 K C 2.409 179.004 176.600 -0.009 0.000 1.049 201 K CA 1.722 58.005 56.287 -0.008 0.000 0.933 201 K CB -0.111 32.383 32.500 -0.009 0.000 0.717 201 K HN 0.421 nan 8.250 nan 0.000 0.442 202 S N 0.747 116.441 115.700 -0.009 0.000 2.387 202 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 202 S C 1.724 176.318 174.600 -0.009 0.000 1.026 202 S CA 1.462 59.655 58.200 -0.011 0.000 0.972 202 S CB -0.138 63.056 63.200 -0.011 0.000 0.814 202 S HN 0.195 nan 8.310 nan 0.000 0.477 203 D N 1.242 121.639 120.400 -0.006 0.000 2.123 203 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 203 D C 1.835 178.135 176.300 -0.001 0.000 0.992 203 D CA 0.974 54.973 54.000 -0.002 0.000 0.833 203 D CB -0.441 40.359 40.800 -0.001 0.000 0.954 203 D HN 0.351 nan 8.370 nan 0.000 0.455 204 L N 0.442 121.664 121.223 -0.002 0.000 2.083 204 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 204 L C 2.108 178.976 176.870 -0.004 0.000 1.083 204 L CA 2.024 56.863 54.840 -0.001 0.000 0.752 204 L CB -1.174 40.884 42.059 -0.002 0.000 0.899 204 L HN 0.067 nan 8.230 nan 0.000 0.433 205 A N -0.575 122.239 122.820 -0.010 0.000 1.969 205 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 205 A C 2.494 180.064 177.584 -0.024 0.000 1.169 205 A CA 1.464 53.490 52.037 -0.018 0.000 0.635 205 A CB -0.557 18.430 19.000 -0.022 0.000 0.810 205 A HN 0.496 nan 8.150 nan 0.000 0.445 206 R N 0.265 120.755 120.500 -0.016 0.000 2.088 206 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 206 R C 2.059 178.361 176.300 0.004 0.000 1.136 206 R CA 2.022 58.115 56.100 -0.011 0.000 0.926 206 R CB -0.318 29.982 30.300 0.000 0.000 0.837 206 R HN 0.469 nan 8.270 nan 0.000 0.429 207 K N 0.207 120.615 120.400 0.014 0.000 2.173 207 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 207 K C 1.982 178.603 176.600 0.034 0.000 1.046 207 K CA 1.517 57.822 56.287 0.029 0.000 0.929 207 K CB -0.181 32.332 32.500 0.021 0.000 0.720 207 K HN 0.352 nan 8.250 nan 0.000 0.453 208 L N 0.589 121.819 121.223 0.011 0.000 2.529 208 L HA 0.046 4.386 4.340 -0.000 0.000 0.223 208 L C 2.063 178.925 176.870 -0.013 0.000 1.113 208 L CA -0.091 54.754 54.840 0.008 0.000 0.861 208 L CB -0.235 41.824 42.059 -0.000 0.000 1.012 208 L HN 0.123 nan 8.230 nan 0.000 0.461 209 I N -0.258 120.271 120.570 -0.068 0.000 2.121 209 I HA -0.424 3.746 4.170 -0.000 0.000 0.243 209 I C 2.311 178.298 176.117 -0.217 0.000 1.047 209 I CA 2.191 63.370 61.300 -0.202 0.000 1.308 209 I CB -0.479 37.288 38.000 -0.388 0.000 1.015 209 I HN 0.230 nan 8.210 nan 0.000 0.410 210 Y N 0.303 120.602 120.300 -0.001 0.000 2.230 210 Y HA -0.069 4.481 4.550 0.000 0.000 0.294 210 Y C 2.851 178.750 175.900 -0.001 0.000 1.120 210 Y CA 1.410 59.509 58.100 -0.001 0.000 1.129 210 Y CB -1.128 37.331 38.460 -0.001 0.000 1.040 210 Y HN 0.014 nan 8.280 nan 0.000 0.519 211 K N 0.072 120.571 120.400 0.164 0.000 2.160 211 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 211 K C 0.381 177.013 176.600 0.054 0.000 1.047 211 K CA 2.205 58.546 56.287 0.089 0.000 0.930 211 K CB -0.574 31.965 32.500 0.065 0.000 0.720 211 K HN 0.388 nan 8.250 nan 0.000 0.450 212 D N -2.023 118.400 120.400 0.038 0.000 3.036 212 D HA 0.148 4.788 4.640 -0.000 0.000 0.244 212 D C -2.285 174.014 176.300 -0.002 0.000 1.337 212 D CA -1.247 52.763 54.000 0.017 0.000 0.829 212 D CB 1.176 41.983 40.800 0.013 0.000 1.478 212 D HN 0.032 nan 8.370 nan 0.000 0.570 213 P HA -0.192 nan 4.420 nan 0.000 0.216 213 P C 1.347 178.630 177.300 -0.029 0.000 1.153 213 P CA 0.871 63.948 63.100 -0.038 0.000 0.858 213 P CB 0.625 32.301 31.700 -0.039 0.000 0.789 214 E N -0.101 120.090 120.200 -0.016 0.000 2.058 214 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 214 E C 2.197 178.789 176.600 -0.013 0.000 0.997 214 E CA 1.377 57.769 56.400 -0.013 0.000 0.801 214 E CB -0.393 29.303 29.700 -0.007 0.000 0.746 214 E HN 0.143 nan 8.360 nan 0.000 0.450 215 Q N 0.439 120.232 119.800 -0.010 0.000 2.084 215 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 215 Q C 1.884 177.875 176.000 -0.014 0.000 0.978 215 Q CA 1.936 57.733 55.803 -0.009 0.000 0.844 215 Q CB -0.511 28.225 28.738 -0.004 0.000 0.898 215 Q HN 0.234 nan 8.270 nan 0.000 0.426 216 A N 0.565 123.372 122.820 -0.021 0.000 1.865 216 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 216 A C 2.352 179.920 177.584 -0.028 0.000 1.191 216 A CA 2.379 54.399 52.037 -0.028 0.000 0.623 216 A CB -1.474 17.499 19.000 -0.045 0.000 0.826 216 A HN 0.547 nan 8.150 nan 0.000 0.444 217 A N -0.589 122.213 122.820 -0.030 0.000 1.927 217 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 217 A C 2.272 179.845 177.584 -0.019 0.000 1.185 217 A CA 2.093 54.115 52.037 -0.026 0.000 0.639 217 A CB -0.564 18.421 19.000 -0.024 0.000 0.820 217 A HN 0.568 nan 8.150 nan 0.000 0.451 218 R N -1.018 119.473 120.500 -0.016 0.000 2.081 218 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 218 R C 2.224 178.517 176.300 -0.012 0.000 1.131 218 R CA 1.373 57.466 56.100 -0.012 0.000 0.960 218 R CB -0.198 30.096 30.300 -0.010 0.000 0.856 218 R HN 0.527 nan 8.270 nan 0.000 0.436 219 E N 0.832 121.024 120.200 -0.013 0.000 2.023 219 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 219 E C 2.124 178.716 176.600 -0.013 0.000 1.003 219 E CA 1.162 57.555 56.400 -0.012 0.000 0.809 219 E CB -0.480 29.213 29.700 -0.012 0.000 0.755 219 E HN 0.304 nan 8.360 nan 0.000 0.449 220 L N 1.248 122.461 121.223 -0.016 0.000 2.021 220 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 220 L C 2.743 179.604 176.870 -0.014 0.000 1.074 220 L CA 1.768 56.598 54.840 -0.017 0.000 0.760 220 L CB -0.641 41.406 42.059 -0.021 0.000 0.889 220 L HN 0.175 nan 8.230 nan 0.000 0.433 221 K N 0.001 120.392 120.400 -0.014 0.000 2.034 221 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 221 K C 2.346 178.939 176.600 -0.010 0.000 1.051 221 K CA 2.306 58.586 56.287 -0.012 0.000 0.931 221 K CB -0.359 32.134 32.500 -0.011 0.000 0.715 221 K HN 0.222 nan 8.250 nan 0.000 0.446 222 S N 0.117 115.810 115.700 -0.010 0.000 2.387 222 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 222 S C 1.993 176.587 174.600 -0.010 0.000 1.035 222 S CA 1.553 59.748 58.200 -0.009 0.000 1.014 222 S CB -0.271 62.924 63.200 -0.009 0.000 0.836 222 S HN 0.284 nan 8.310 nan 0.000 0.466 223 V N 1.480 121.387 119.914 -0.011 0.000 2.490 223 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 223 V C 2.600 178.687 176.094 -0.011 0.000 1.061 223 V CA 2.087 64.380 62.300 -0.011 0.000 1.064 223 V CB -0.691 31.124 31.823 -0.012 0.000 0.670 223 V HN 0.597 nan 8.190 nan 0.000 0.461 224 Q N -0.810 118.984 119.800 -0.011 0.000 2.137 224 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 224 Q C 2.284 178.279 176.000 -0.009 0.000 0.960 224 Q CA 1.213 57.010 55.803 -0.010 0.000 0.847 224 Q CB -0.125 28.608 28.738 -0.010 0.000 0.915 224 Q HN 0.635 nan 8.270 nan 0.000 0.448 225 Q N 0.123 119.918 119.800 -0.009 0.000 2.224 225 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 225 Q C 1.505 177.499 176.000 -0.009 0.000 0.970 225 Q CA 1.286 57.084 55.803 -0.008 0.000 0.865 225 Q CB 0.243 28.976 28.738 -0.008 0.000 0.922 225 Q HN 0.288 nan 8.270 nan 0.000 0.445 226 T N 0.122 114.670 114.554 -0.010 0.000 2.857 226 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 226 T C 1.690 176.384 174.700 -0.011 0.000 1.048 226 T CA 0.915 63.009 62.100 -0.011 0.000 1.139 226 T CB -0.184 68.677 68.868 -0.012 0.000 0.874 226 T HN 0.419 nan 8.240 nan 0.000 0.455 227 A N 2.079 124.892 122.820 -0.011 0.000 1.858 227 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 227 A C 2.375 179.954 177.584 -0.009 0.000 1.190 227 A CA 1.423 53.454 52.037 -0.010 0.000 0.617 227 A CB -0.510 18.485 19.000 -0.009 0.000 0.827 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 R N -0.947 119.548 120.500 -0.008 0.000 2.082 228 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 228 R C 2.390 178.686 176.300 -0.007 0.000 1.136 228 R CA 2.025 58.121 56.100 -0.007 0.000 0.935 228 R CB -1.013 29.283 30.300 -0.006 0.000 0.842 228 R HN 0.576 nan 8.270 nan 0.000 0.430 229 T N 0.672 115.221 114.554 -0.007 0.000 2.684 229 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 229 T C 2.055 176.750 174.700 -0.008 0.000 1.036 229 T CA 1.701 63.796 62.100 -0.007 0.000 1.148 229 T CB -0.328 68.535 68.868 -0.008 0.000 0.863 229 T HN 0.204 nan 8.240 nan 0.000 0.436 230 S N 1.446 117.140 115.700 -0.010 0.000 2.380 230 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 230 S C 2.034 176.629 174.600 -0.008 0.000 1.050 230 S CA 1.385 59.579 58.200 -0.011 0.000 1.100 230 S CB -0.750 62.442 63.200 -0.013 0.000 0.984 230 S HN 0.363 nan 8.310 nan 0.000 0.434 231 L N 1.571 122.790 121.223 -0.007 0.000 2.013 231 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 231 L C 2.498 179.366 176.870 -0.004 0.000 1.073 231 L CA 1.479 56.315 54.840 -0.005 0.000 0.753 231 L CB -0.744 41.312 42.059 -0.005 0.000 0.890 231 L HN 0.313 nan 8.230 nan 0.000 0.432 232 N N -0.072 118.625 118.700 -0.004 0.000 2.094 232 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 232 N C 1.754 177.262 175.510 -0.003 0.000 1.023 232 N CA 1.489 54.537 53.050 -0.003 0.000 0.857 232 N CB -0.038 38.447 38.487 -0.004 0.000 1.013 232 N HN 0.294 nan 8.380 nan 0.000 0.426 233 E N -0.059 120.139 120.200 -0.004 0.000 2.077 233 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 233 E C 2.131 178.731 176.600 -0.001 0.000 0.989 233 E CA 0.774 57.172 56.400 -0.003 0.000 0.800 233 E CB -0.331 29.366 29.700 -0.005 0.000 0.746 233 E HN 0.251 nan 8.360 nan 0.000 0.452 234 V N 1.523 121.435 119.914 -0.002 0.000 2.343 234 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 234 V C 2.878 178.972 176.094 0.000 0.000 1.051 234 V CA 2.519 64.819 62.300 -0.001 0.000 1.036 234 V CB -1.223 30.599 31.823 -0.002 0.000 0.654 234 V HN 0.296 nan 8.190 nan 0.000 0.451 235 R N 0.595 121.095 120.500 -0.001 0.000 2.103 235 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 235 R C 2.226 178.526 176.300 0.001 0.000 1.142 235 R CA 2.239 58.339 56.100 -0.000 0.000 0.960 235 R CB -1.047 29.252 30.300 -0.001 0.000 0.858 235 R HN 0.620 nan 8.270 nan 0.000 0.439 236 K N -0.640 119.760 120.400 0.001 0.000 2.103 236 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 236 K C 2.155 178.757 176.600 0.003 0.000 1.052 236 K CA 1.342 57.630 56.287 0.002 0.000 0.945 236 K CB -0.140 32.361 32.500 0.001 0.000 0.722 236 K HN 0.359 nan 8.250 nan 0.000 0.443 237 I N 0.470 121.042 120.570 0.003 0.000 2.439 237 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 237 I C 2.089 178.209 176.117 0.005 0.000 1.139 237 I CA 0.775 62.078 61.300 0.005 0.000 1.438 237 I CB -0.087 37.918 38.000 0.007 0.000 1.085 237 I HN -0.122 nan 8.210 nan 0.000 0.427 238 V N 0.170 120.086 119.914 0.004 0.000 2.307 238 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 238 V C 2.618 178.713 176.094 0.003 0.000 1.045 238 V CA 2.171 64.473 62.300 0.003 0.000 1.024 238 V CB -0.755 31.069 31.823 0.002 0.000 0.651 238 V HN 0.631 nan 8.190 nan 0.000 0.449 239 S N -0.711 114.990 115.700 0.002 0.000 2.447 239 S HA -0.062 4.408 4.470 -0.000 0.000 0.233 239 S C 1.316 175.918 174.600 0.002 0.000 1.006 239 S CA 0.899 59.100 58.200 0.002 0.000 0.957 239 S CB -0.287 62.914 63.200 0.001 0.000 0.773 239 S HN 0.505 nan 8.310 nan 0.000 0.507 240 S N 0.000 115.702 115.700 0.003 0.000 0.000 240 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 240 S CA 0.000 58.202 58.200 0.003 0.000 0.000 240 S CB 0.000 63.203 63.200 0.004 0.000 0.000 240 S HN 0.000 nan 8.310 nan 0.000 0.000