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 1zg1_1_A DATA FIRST_RESID 151 DATA SEQUENCE RDVNQLTPRE RDILKLIAQG LPNKXIARRL DITESTVKVH VKHXLKKXKL DATA SEQUENCE KSRVEAAVWV HQERIF 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 151 R HA 0.000 nan 4.340 nan 0.000 0.208 151 R C 0.000 176.360 176.300 0.099 0.000 0.893 151 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 151 R CB 0.000 30.184 30.300 -0.193 0.000 0.687 152 D N 2.336 122.797 120.400 0.102 0.000 2.498 152 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 152 D C 0.372 176.785 176.300 0.188 0.000 1.070 152 D CA -0.685 53.406 54.000 0.151 0.000 0.842 152 D CB 2.485 43.331 40.800 0.078 0.000 1.361 152 D HN 0.116 nan 8.370 nan 0.000 0.484 153 V N 3.812 123.855 119.914 0.216 0.000 3.078 153 V HA -0.107 4.013 4.120 -0.000 0.000 0.265 153 V C 1.009 177.180 176.094 0.129 0.000 1.122 153 V CA 1.525 63.945 62.300 0.201 0.000 1.141 153 V CB -0.789 31.051 31.823 0.029 0.000 0.735 153 V HN 0.524 nan 8.190 nan 0.000 0.498 154 N N -0.080 118.673 118.700 0.088 0.000 2.409 154 N HA -0.087 4.653 4.740 -0.000 0.000 0.179 154 N C 1.711 177.259 175.510 0.063 0.000 1.032 154 N CA 0.855 53.945 53.050 0.067 0.000 0.898 154 N CB -0.138 38.376 38.487 0.046 0.000 0.971 154 N HN 0.595 nan 8.380 nan 0.000 0.441 155 Q N -0.103 119.736 119.800 0.065 0.000 2.297 155 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 155 Q C 0.174 176.207 176.000 0.056 0.000 0.962 155 Q CA 0.421 56.253 55.803 0.048 0.000 0.879 155 Q CB 0.127 28.886 28.738 0.036 0.000 0.947 155 Q HN 0.399 nan 8.270 nan 0.000 0.462 156 L N 1.103 122.376 121.223 0.084 0.000 2.472 156 L HA 0.092 4.432 4.340 -0.000 0.000 0.260 156 L C 0.934 177.850 176.870 0.077 0.000 1.209 156 L CA -0.385 54.511 54.840 0.094 0.000 0.817 156 L CB 0.247 42.389 42.059 0.137 0.000 1.106 156 L HN 0.115 nan 8.230 nan 0.000 0.479 157 T N -2.537 112.062 114.554 0.074 0.000 2.862 157 T HA 0.291 4.641 4.350 -0.000 0.000 0.276 157 T C -2.023 172.700 174.700 0.038 0.000 0.974 157 T CA -1.730 60.403 62.100 0.055 0.000 0.966 157 T CB 1.447 70.354 68.868 0.065 0.000 1.072 157 T HN 0.303 nan 8.240 nan 0.000 0.538 158 P HA -0.037 nan 4.420 nan 0.000 0.214 158 P C 1.889 179.158 177.300 -0.052 0.000 1.163 158 P CA 0.567 63.664 63.100 -0.006 0.000 0.883 158 P CB 0.074 31.769 31.700 -0.008 0.000 0.788 159 R N 0.373 120.816 120.500 -0.095 0.000 2.091 159 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 159 R C 2.106 178.240 176.300 -0.277 0.000 1.136 159 R CA 1.679 57.625 56.100 -0.256 0.000 0.959 159 R CB -1.253 28.786 30.300 -0.436 0.000 0.856 159 R HN 0.320 nan 8.270 nan 0.000 0.437 160 E N -0.522 119.601 120.200 -0.128 0.000 2.077 160 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 160 E C 2.188 178.810 176.600 0.036 0.000 0.989 160 E CA 1.136 57.534 56.400 -0.003 0.000 0.800 160 E CB -0.051 29.712 29.700 0.105 0.000 0.746 160 E HN 0.240 nan 8.360 nan 0.000 0.452 161 R N 0.574 121.101 120.500 0.045 0.000 2.115 161 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 161 R C 1.747 178.015 176.300 -0.054 0.000 1.111 161 R CA 1.157 57.309 56.100 0.086 0.000 0.976 161 R CB -0.057 30.315 30.300 0.119 0.000 0.870 161 R HN 0.182 nan 8.270 nan 0.000 0.445 162 D N 0.782 121.124 120.400 -0.096 0.000 2.104 162 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 162 D C 1.826 178.062 176.300 -0.108 0.000 0.994 162 D CA 1.267 55.187 54.000 -0.134 0.000 0.830 162 D CB -0.134 40.588 40.800 -0.130 0.000 0.959 162 D HN 0.088 nan 8.370 nan 0.000 0.452 163 I N 0.512 121.039 120.570 -0.073 0.000 2.179 163 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 163 I C 2.325 178.459 176.117 0.028 0.000 1.088 163 I CA 0.523 61.814 61.300 -0.016 0.000 1.357 163 I CB -0.312 37.699 38.000 0.018 0.000 1.051 163 I HN -0.009 nan 8.210 nan 0.000 0.409 164 L N 0.491 121.759 121.223 0.074 0.000 2.083 164 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 164 L C 2.344 179.286 176.870 0.119 0.000 1.083 164 L CA 1.874 56.812 54.840 0.163 0.000 0.752 164 L CB -0.645 41.594 42.059 0.299 0.000 0.899 164 L HN 0.131 nan 8.230 nan 0.000 0.433 165 K N -1.053 119.303 120.400 -0.074 0.000 2.026 165 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 165 K C 1.961 178.504 176.600 -0.096 0.000 1.048 165 K CA 1.339 57.466 56.287 -0.266 0.000 0.929 165 K CB -0.332 31.824 32.500 -0.573 0.000 0.713 165 K HN 0.185 nan 8.250 nan 0.000 0.439 166 L N 1.058 122.242 121.223 -0.066 0.000 2.141 166 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 166 L C 2.037 178.923 176.870 0.026 0.000 1.094 166 L CA 1.442 56.268 54.840 -0.023 0.000 0.763 166 L CB -0.396 41.648 42.059 -0.024 0.000 0.908 166 L HN 0.179 nan 8.230 nan 0.000 0.437 167 I N -0.910 119.692 120.570 0.054 0.000 2.252 167 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 167 I C 2.425 178.611 176.117 0.116 0.000 1.102 167 I CA 1.105 62.455 61.300 0.084 0.000 1.385 167 I CB -0.366 37.699 38.000 0.107 0.000 1.064 167 I HN 0.203 nan 8.210 nan 0.000 0.414 168 A N -0.326 122.578 122.820 0.141 0.000 2.125 168 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 168 A C 2.090 179.822 177.584 0.247 0.000 1.156 168 A CA 1.257 53.423 52.037 0.214 0.000 0.671 168 A CB -0.431 18.664 19.000 0.160 0.000 0.794 168 A HN 0.481 nan 8.150 nan 0.000 0.459 169 Q N -1.647 118.230 119.800 0.129 0.000 2.360 169 Q HA 0.289 4.629 4.340 -0.000 0.000 0.202 169 Q C 0.954 176.997 176.000 0.073 0.000 0.915 169 Q CA 0.385 56.249 55.803 0.101 0.000 0.943 169 Q CB 0.176 28.939 28.738 0.043 0.000 1.064 169 Q HN 0.829 nan 8.270 nan 0.000 0.511 170 G N 0.535 109.380 108.800 0.076 0.000 2.137 170 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 170 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 170 G C -0.429 174.492 174.900 0.035 0.000 1.002 170 G CA -0.301 44.828 45.100 0.049 0.000 0.702 170 G HN 0.146 nan 8.290 nan 0.000 0.515 171 L N 2.125 123.369 121.223 0.035 0.000 2.326 171 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 171 L C -0.887 175.999 176.870 0.027 0.000 1.092 171 L CA -1.940 52.915 54.840 0.025 0.000 0.810 171 L CB 0.711 42.781 42.059 0.018 0.000 1.153 171 L HN 0.056 nan 8.230 nan 0.000 0.439 172 P HA 0.224 nan 4.420 nan 0.000 0.276 172 P C -0.115 177.198 177.300 0.020 0.000 1.252 172 P CA -0.504 62.609 63.100 0.021 0.000 0.802 172 P CB 0.824 32.533 31.700 0.016 0.000 1.035 173 N N -0.015 118.697 118.700 0.021 0.000 2.061 173 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 173 N C 1.068 176.588 175.510 0.017 0.000 1.030 173 N CA 1.277 54.340 53.050 0.021 0.000 0.856 173 N CB -0.673 37.824 38.487 0.018 0.000 1.023 173 N HN 0.530 nan 8.380 nan 0.000 0.424 177 A N 1.543 124.374 122.820 0.017 0.000 1.902 177 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 177 A C 2.163 179.754 177.584 0.012 0.000 1.181 177 A CA 1.962 54.010 52.037 0.019 0.000 0.623 177 A CB -0.488 18.523 19.000 0.019 0.000 0.818 177 A HN 0.375 nan 8.150 nan 0.000 0.443 178 R N -1.407 119.098 120.500 0.008 0.000 2.090 178 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 178 R C 2.404 178.705 176.300 0.001 0.000 1.110 178 R CA 1.369 57.471 56.100 0.004 0.000 0.973 178 R CB -0.198 30.104 30.300 0.003 0.000 0.869 178 R HN 0.411 nan 8.270 nan 0.000 0.440 179 R N 0.869 121.368 120.500 -0.001 0.000 2.092 179 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 179 R C 1.597 177.891 176.300 -0.010 0.000 1.119 179 R CA 1.321 57.417 56.100 -0.008 0.000 0.970 179 R CB -0.125 30.169 30.300 -0.011 0.000 0.864 179 R HN 0.184 nan 8.270 nan 0.000 0.440 180 L N -0.431 120.788 121.223 -0.006 0.000 2.567 180 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 180 L C 0.038 176.909 176.870 0.002 0.000 1.119 180 L CA 0.269 55.105 54.840 -0.008 0.000 0.871 180 L CB -0.097 41.957 42.059 -0.008 0.000 1.036 180 L HN 0.253 nan 8.230 nan 0.000 0.459 181 D N 1.384 121.787 120.400 0.005 0.000 2.716 181 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 181 D C -0.308 176.000 176.300 0.015 0.000 1.125 181 D CA 0.700 54.704 54.000 0.007 0.000 0.681 181 D CB -0.839 39.964 40.800 0.004 0.000 1.070 181 D HN 0.520 nan 8.370 nan 0.000 0.432 182 I N -4.157 116.426 120.570 0.021 0.000 3.264 182 I HA 0.686 4.856 4.170 -0.000 0.000 0.315 182 I C 0.585 176.717 176.117 0.025 0.000 1.154 182 I CA -0.605 60.713 61.300 0.030 0.000 0.962 182 I CB 1.853 39.887 38.000 0.056 0.000 1.265 182 I HN 0.030 nan 8.210 nan 0.000 0.463 183 T N -1.848 112.718 114.554 0.021 0.000 2.828 183 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 183 T C 0.792 175.500 174.700 0.012 0.000 1.019 183 T CA 0.121 62.228 62.100 0.011 0.000 1.031 183 T CB 1.579 70.449 68.868 0.002 0.000 1.001 183 T HN 0.917 nan 8.240 nan 0.000 0.531 184 E N 0.665 120.869 120.200 0.006 0.000 2.110 184 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 184 E C 2.158 178.754 176.600 -0.006 0.000 0.988 184 E CA 1.330 57.733 56.400 0.005 0.000 0.804 184 E CB -0.304 29.397 29.700 0.002 0.000 0.745 184 E HN 0.733 nan 8.360 nan 0.000 0.458 185 S N 0.046 115.737 115.700 -0.016 0.000 2.359 185 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 185 S C 2.054 176.616 174.600 -0.063 0.000 1.039 185 S CA 1.816 59.994 58.200 -0.036 0.000 1.042 185 S CB -0.647 62.532 63.200 -0.034 0.000 0.915 185 S HN 0.383 nan 8.310 nan 0.000 0.439 186 T N 2.155 116.677 114.554 -0.054 0.000 2.746 186 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 186 T C 1.958 176.609 174.700 -0.081 0.000 1.039 186 T CA 1.195 63.233 62.100 -0.103 0.000 1.142 186 T CB -0.483 68.370 68.868 -0.026 0.000 0.866 186 T HN 0.194 nan 8.240 nan 0.000 0.444 187 V N 1.537 121.473 119.914 0.037 0.000 2.255 187 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 187 V C 2.456 178.570 176.094 0.034 0.000 1.051 187 V CA 1.718 64.077 62.300 0.098 0.000 1.018 187 V CB -0.533 31.328 31.823 0.064 0.000 0.641 187 V HN 0.466 nan 8.190 nan 0.000 0.445 188 K N -0.308 120.079 120.400 -0.022 0.000 2.063 188 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 188 K C 2.044 178.573 176.600 -0.119 0.000 1.048 188 K CA 1.553 57.811 56.287 -0.048 0.000 0.928 188 K CB -0.486 31.985 32.500 -0.048 0.000 0.713 188 K HN 0.342 nan 8.250 nan 0.000 0.442 189 V N 1.191 120.977 119.914 -0.212 0.000 2.255 189 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 189 V C 2.197 178.012 176.094 -0.465 0.000 1.051 189 V CA 1.813 63.866 62.300 -0.411 0.000 1.018 189 V CB -0.631 30.925 31.823 -0.445 0.000 0.641 189 V HN 0.377 nan 8.190 nan 0.000 0.445 190 H N -0.593 118.386 119.070 -0.151 0.000 2.387 190 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 190 H C 2.400 177.720 175.328 -0.014 0.000 1.090 190 H CA 1.776 57.800 56.048 -0.040 0.000 1.332 190 H CB -0.431 29.339 29.762 0.013 0.000 1.386 190 H HN 0.304 nan 8.280 nan 0.000 0.516 191 V N 1.848 121.815 119.914 0.088 0.000 2.261 191 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 191 V C 2.600 178.721 176.094 0.044 0.000 1.047 191 V CA 2.352 64.694 62.300 0.070 0.000 1.015 191 V CB -0.409 31.441 31.823 0.046 0.000 0.642 191 V HN 0.528 nan 8.190 nan 0.000 0.446 192 K N -0.490 119.897 120.400 -0.023 0.000 2.097 192 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 192 K C 1.124 177.772 176.600 0.079 0.000 1.049 192 K CA 1.101 57.386 56.287 -0.005 0.000 0.933 192 K CB -0.499 31.971 32.500 -0.049 0.000 0.717 192 K HN 0.588 nan 8.250 nan 0.000 0.442 196 K N 0.880 121.299 120.400 0.031 0.000 2.076 196 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 196 K C 0.770 177.364 176.600 -0.010 0.000 1.051 196 K CA 0.747 57.043 56.287 0.015 0.000 0.949 196 K CB 0.234 32.760 32.500 0.045 0.000 0.726 196 K HN 0.101 nan 8.250 nan 0.000 0.443 200 L N 0.944 122.083 121.223 -0.140 0.000 2.331 200 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 200 L C 1.203 178.043 176.870 -0.051 0.000 1.022 200 L CA -0.678 54.093 54.840 -0.114 0.000 0.812 200 L CB 1.426 43.414 42.059 -0.119 0.000 1.257 200 L HN 0.068 nan 8.230 nan 0.000 0.435 201 K N 0.542 120.923 120.400 -0.033 0.000 2.305 201 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 201 K C 0.326 176.928 176.600 0.002 0.000 1.047 201 K CA 0.479 56.758 56.287 -0.013 0.000 0.976 201 K CB 0.306 32.800 32.500 -0.010 0.000 0.765 201 K HN 0.714 nan 8.250 nan 0.000 0.474 202 S N -0.822 114.885 115.700 0.013 0.000 2.611 202 S HA 0.194 4.664 4.470 -0.000 0.000 0.268 202 S C 0.480 175.109 174.600 0.048 0.000 1.156 202 S CA -1.102 57.114 58.200 0.027 0.000 0.817 202 S CB 1.536 64.751 63.200 0.026 0.000 1.122 202 S HN 0.235 nan 8.310 nan 0.000 0.466 203 R N 0.416 120.948 120.500 0.055 0.000 2.127 203 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 203 R C 1.337 177.692 176.300 0.092 0.000 1.134 203 R CA 1.711 57.857 56.100 0.077 0.000 0.975 203 R CB -1.219 29.121 30.300 0.066 0.000 0.865 203 R HN 0.410 nan 8.270 nan 0.000 0.447 204 V N 1.943 121.900 119.914 0.072 0.000 2.307 204 V HA -0.186 3.933 4.120 -0.000 0.000 0.245 204 V C 2.302 178.455 176.094 0.098 0.000 1.045 204 V CA 2.015 64.359 62.300 0.074 0.000 1.024 204 V CB -0.517 31.335 31.823 0.049 0.000 0.651 204 V HN 0.375 nan 8.190 nan 0.000 0.449 205 E N 0.436 120.689 120.200 0.087 0.000 2.085 205 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 205 E C 2.332 179.043 176.600 0.185 0.000 0.994 205 E CA 1.449 57.911 56.400 0.103 0.000 0.801 205 E CB -0.334 29.396 29.700 0.049 0.000 0.743 205 E HN 0.602 nan 8.360 nan 0.000 0.453 206 A N 1.395 124.328 122.820 0.189 0.000 1.933 206 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 206 A C 2.367 180.157 177.584 0.343 0.000 1.175 206 A CA 1.679 53.906 52.037 0.316 0.000 0.628 206 A CB -0.506 18.643 19.000 0.248 0.000 0.814 206 A HN 0.298 nan 8.150 nan 0.000 0.444 207 A N -0.614 122.352 122.820 0.243 0.000 1.898 207 A HA 0.040 4.359 4.320 -0.000 0.000 0.216 207 A C 2.210 179.973 177.584 0.299 0.000 1.181 207 A CA 1.723 53.911 52.037 0.251 0.000 0.620 207 A CB -0.838 18.265 19.000 0.172 0.000 0.819 207 A HN 0.382 nan 8.150 nan 0.000 0.442 208 V N -1.871 118.176 119.914 0.222 0.000 2.358 208 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 208 V C 2.192 178.428 176.094 0.236 0.000 1.047 208 V CA 1.718 64.133 62.300 0.191 0.000 1.035 208 V CB -1.015 30.887 31.823 0.132 0.000 0.658 208 V HN 0.874 nan 8.190 nan 0.000 0.452 209 W N 1.014 122.354 121.300 0.067 0.000 2.333 209 W HA -0.217 4.443 4.660 0.000 0.000 0.316 209 W C 2.261 178.786 176.519 0.009 0.000 1.215 209 W CA 2.073 59.436 57.345 0.029 0.000 1.278 209 W CB -0.831 28.637 29.460 0.013 0.000 1.154 209 W HN 0.059 nan 8.180 nan 0.000 0.486 210 V N 0.760 120.547 119.914 -0.212 0.000 2.380 210 V HA -0.365 3.755 4.120 -0.000 0.000 0.251 210 V C 2.531 178.381 176.094 -0.408 0.000 1.063 210 V CA 2.379 64.367 62.300 -0.521 0.000 1.055 210 V CB -1.095 30.590 31.823 -0.230 0.000 0.657 210 V HN 0.316 nan 8.190 nan 0.000 0.455 211 H N -0.729 118.263 119.070 -0.130 0.000 2.415 211 H HA -0.018 4.538 4.556 -0.000 0.000 0.297 211 H C 2.421 177.697 175.328 -0.088 0.000 1.048 211 H CA 1.366 57.366 56.048 -0.081 0.000 1.365 211 H CB 0.212 29.961 29.762 -0.021 0.000 1.421 211 H HN 0.536 nan 8.280 nan 0.000 0.533 212 Q N 0.646 120.468 119.800 0.037 0.000 2.046 212 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 212 Q C 1.518 177.482 176.000 -0.060 0.000 0.975 212 Q CA 1.076 56.888 55.803 0.014 0.000 0.836 212 Q CB 0.153 28.928 28.738 0.061 0.000 0.896 212 Q HN 0.188 nan 8.270 nan 0.000 0.428 213 E N 0.424 120.526 120.200 -0.164 0.000 2.494 213 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 213 E C -0.612 175.822 176.600 -0.277 0.000 1.074 213 E CA -0.032 56.237 56.400 -0.219 0.000 0.867 213 E CB -0.132 29.369 29.700 -0.332 0.000 0.924 213 E HN 0.127 nan 8.360 nan 0.000 0.502 214 R N -0.036 120.313 120.500 -0.251 0.000 3.109 214 R HA -0.225 4.115 4.340 -0.000 0.000 0.241 214 R C 0.455 176.558 176.300 -0.329 0.000 0.882 214 R CA 0.209 56.166 56.100 -0.238 0.000 0.604 214 R CB -1.970 28.249 30.300 -0.135 0.000 1.040 214 R HN 0.317 nan 8.270 nan 0.000 0.480 215 I N -0.605 119.632 120.570 -0.555 0.000 2.830 215 I HA -0.104 4.066 4.170 -0.000 0.000 0.263 215 I C 0.670 176.287 176.117 -0.833 0.000 1.230 215 I CA 1.041 61.863 61.300 -0.797 0.000 1.480 215 I CB -0.001 37.238 38.000 -1.267 0.000 1.095 215 I HN 0.084 nan 8.210 nan 0.000 0.455 216 F N 0.000 119.806 119.950 -0.240 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 216 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574