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 1je8_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 0.000 176.349 176.300 0.082 0.000 0.893 151 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 151 R CB 0.000 30.166 30.300 -0.224 0.000 0.687 152 D N 3.381 123.824 120.400 0.072 0.000 2.471 152 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 152 D C 0.399 176.791 176.300 0.153 0.000 1.116 152 D CA -0.289 53.777 54.000 0.111 0.000 0.853 152 D CB 2.254 43.086 40.800 0.052 0.000 1.123 152 D HN 0.262 nan 8.370 nan 0.000 0.540 153 V N 4.639 124.668 119.914 0.192 0.000 2.720 153 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 153 V C 1.227 177.388 176.094 0.111 0.000 1.082 153 V CA 1.655 64.055 62.300 0.167 0.000 1.101 153 V CB -0.363 31.441 31.823 -0.031 0.000 0.693 153 V HN 0.422 nan 8.190 nan 0.000 0.479 154 N N -0.093 118.652 118.700 0.076 0.000 2.512 154 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 154 N C 1.619 177.164 175.510 0.058 0.000 1.073 154 N CA 0.585 53.672 53.050 0.061 0.000 0.911 154 N CB -0.140 38.371 38.487 0.041 0.000 0.964 154 N HN 0.467 nan 8.380 nan 0.000 0.447 155 Q N 0.005 119.842 119.800 0.061 0.000 2.435 155 Q HA 0.118 4.458 4.340 -0.000 0.000 0.207 155 Q C 0.398 176.430 176.000 0.054 0.000 0.956 155 Q CA 0.270 56.100 55.803 0.045 0.000 0.917 155 Q CB 0.203 28.960 28.738 0.032 0.000 0.997 155 Q HN 0.436 nan 8.270 nan 0.000 0.497 156 L N 0.963 122.235 121.223 0.081 0.000 2.468 156 L HA 0.176 4.516 4.340 -0.000 0.000 0.254 156 L C 0.997 177.911 176.870 0.073 0.000 1.171 156 L CA -0.387 54.508 54.840 0.091 0.000 0.809 156 L CB 0.457 42.598 42.059 0.136 0.000 1.155 156 L HN 0.018 nan 8.230 nan 0.000 0.473 157 T N -2.833 111.761 114.554 0.067 0.000 2.881 157 T HA 0.284 4.634 4.350 -0.000 0.000 0.278 157 T C -2.024 172.692 174.700 0.026 0.000 0.982 157 T CA -1.747 60.380 62.100 0.046 0.000 0.989 157 T CB 1.483 70.383 68.868 0.053 0.000 1.058 157 T HN 0.294 nan 8.240 nan 0.000 0.529 158 P HA -0.075 nan 4.420 nan 0.000 0.214 158 P C 1.911 179.171 177.300 -0.068 0.000 1.163 158 P CA 0.737 63.827 63.100 -0.016 0.000 0.889 158 P CB 0.088 31.777 31.700 -0.017 0.000 0.790 159 R N 0.147 120.572 120.500 -0.125 0.000 2.091 159 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 159 R C 2.115 178.229 176.300 -0.309 0.000 1.136 159 R CA 1.557 57.476 56.100 -0.302 0.000 0.959 159 R CB -1.127 28.827 30.300 -0.576 0.000 0.856 159 R HN 0.373 nan 8.270 nan 0.000 0.437 160 E N -0.388 119.718 120.200 -0.157 0.000 2.110 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 160 E C 2.147 178.769 176.600 0.037 0.000 0.988 160 E CA 0.964 57.355 56.400 -0.015 0.000 0.804 160 E CB -0.035 29.722 29.700 0.095 0.000 0.745 160 E HN 0.245 nan 8.360 nan 0.000 0.458 161 R N 0.554 121.078 120.500 0.039 0.000 2.115 161 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 161 R C 1.663 177.894 176.300 -0.115 0.000 1.100 161 R CA 1.064 57.213 56.100 0.081 0.000 0.980 161 R CB 0.009 30.385 30.300 0.127 0.000 0.875 161 R HN 0.155 nan 8.270 nan 0.000 0.445 162 D N 0.820 121.140 120.400 -0.133 0.000 2.084 162 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 162 D C 1.804 178.023 176.300 -0.135 0.000 0.990 162 D CA 1.225 55.124 54.000 -0.167 0.000 0.826 162 D CB -0.122 40.592 40.800 -0.144 0.000 0.971 162 D HN 0.062 nan 8.370 nan 0.000 0.453 163 I N 0.571 121.089 120.570 -0.086 0.000 2.226 163 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 163 I C 2.287 178.415 176.117 0.017 0.000 1.100 163 I CA 0.519 61.806 61.300 -0.020 0.000 1.374 163 I CB -0.410 37.605 38.000 0.026 0.000 1.057 163 I HN -0.006 nan 8.210 nan 0.000 0.413 164 L N 0.498 121.759 121.223 0.063 0.000 2.079 164 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 164 L C 2.356 179.288 176.870 0.104 0.000 1.081 164 L CA 1.891 56.830 54.840 0.165 0.000 0.752 164 L CB -0.704 41.558 42.059 0.339 0.000 0.896 164 L HN 0.149 nan 8.230 nan 0.000 0.433 165 K N -1.153 119.151 120.400 -0.161 0.000 2.026 165 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 165 K C 1.930 178.459 176.600 -0.118 0.000 1.048 165 K CA 1.313 57.396 56.287 -0.340 0.000 0.929 165 K CB -0.296 31.820 32.500 -0.640 0.000 0.713 165 K HN 0.189 nan 8.250 nan 0.000 0.439 166 L N 1.034 122.207 121.223 -0.084 0.000 2.141 166 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 166 L C 2.039 178.921 176.870 0.020 0.000 1.094 166 L CA 1.417 56.239 54.840 -0.030 0.000 0.763 166 L CB -0.483 41.559 42.059 -0.029 0.000 0.908 166 L HN 0.191 nan 8.230 nan 0.000 0.437 167 I N -0.648 119.950 120.570 0.046 0.000 2.226 167 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 167 I C 2.400 178.581 176.117 0.107 0.000 1.100 167 I CA 1.165 62.513 61.300 0.079 0.000 1.374 167 I CB -0.359 37.704 38.000 0.105 0.000 1.057 167 I HN 0.207 nan 8.210 nan 0.000 0.413 168 A N -0.319 122.575 122.820 0.123 0.000 2.178 168 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 168 A C 1.983 179.698 177.584 0.218 0.000 1.157 168 A CA 1.215 53.358 52.037 0.176 0.000 0.689 168 A CB -0.433 18.623 19.000 0.093 0.000 0.787 168 A HN 0.519 nan 8.150 nan 0.000 0.465 169 Q N -1.506 118.364 119.800 0.117 0.000 2.246 169 Q HA 0.315 4.655 4.340 -0.000 0.000 0.202 169 Q C 0.878 176.919 176.000 0.069 0.000 0.883 169 Q CA 0.267 56.126 55.803 0.094 0.000 0.952 169 Q CB 0.285 29.047 28.738 0.040 0.000 1.078 169 Q HN 0.780 nan 8.270 nan 0.000 0.493 170 G N 0.992 109.837 108.800 0.076 0.000 2.176 170 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.252 170 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.252 170 G C -0.409 174.513 174.900 0.036 0.000 1.024 170 G CA -0.151 44.980 45.100 0.051 0.000 0.755 170 G HN 0.167 nan 8.290 nan 0.000 0.507 171 L N 1.942 123.186 121.223 0.035 0.000 2.312 171 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 171 L C -0.951 175.935 176.870 0.027 0.000 1.070 171 L CA -2.005 52.850 54.840 0.025 0.000 0.805 171 L CB 0.948 43.018 42.059 0.018 0.000 1.174 171 L HN 0.041 nan 8.230 nan 0.000 0.434 172 P HA 0.183 nan 4.420 nan 0.000 0.276 172 P C -0.091 177.221 177.300 0.020 0.000 1.244 172 P CA -0.468 62.644 63.100 0.021 0.000 0.801 172 P CB 0.818 32.527 31.700 0.016 0.000 1.006 173 N N 0.022 118.734 118.700 0.020 0.000 2.132 173 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 173 N C 1.047 176.567 175.510 0.016 0.000 1.015 173 N CA 1.266 54.328 53.050 0.020 0.000 0.864 173 N CB -0.455 38.042 38.487 0.016 0.000 1.006 173 N HN 0.522 nan 8.380 nan 0.000 0.430 177 A N 1.555 124.385 122.820 0.017 0.000 1.902 177 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 177 A C 2.152 179.743 177.584 0.012 0.000 1.181 177 A CA 1.962 54.011 52.037 0.019 0.000 0.623 177 A CB -0.492 18.517 19.000 0.015 0.000 0.818 177 A HN 0.384 nan 8.150 nan 0.000 0.443 178 R N -1.446 119.059 120.500 0.007 0.000 2.115 178 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 178 R C 2.397 178.698 176.300 0.001 0.000 1.100 178 R CA 1.313 57.416 56.100 0.004 0.000 0.980 178 R CB -0.192 30.110 30.300 0.003 0.000 0.875 178 R HN 0.417 nan 8.270 nan 0.000 0.445 179 R N 1.002 121.502 120.500 -0.001 0.000 2.092 179 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 179 R C 1.606 177.901 176.300 -0.009 0.000 1.119 179 R CA 1.340 57.436 56.100 -0.007 0.000 0.970 179 R CB -0.146 30.148 30.300 -0.011 0.000 0.864 179 R HN 0.176 nan 8.270 nan 0.000 0.440 180 L N -0.259 120.961 121.223 -0.004 0.000 2.592 180 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 180 L C 0.041 176.914 176.870 0.005 0.000 1.127 180 L CA 0.286 55.123 54.840 -0.004 0.000 0.884 180 L CB -0.178 41.880 42.059 -0.001 0.000 1.065 180 L HN 0.258 nan 8.230 nan 0.000 0.457 181 D N 1.548 121.952 120.400 0.006 0.000 2.699 181 D HA -0.195 4.445 4.640 -0.000 0.000 0.239 181 D C -0.333 175.976 176.300 0.015 0.000 1.136 181 D CA 0.666 54.671 54.000 0.008 0.000 0.668 181 D CB -0.826 39.977 40.800 0.004 0.000 1.060 181 D HN 0.520 nan 8.370 nan 0.000 0.429 182 I N -3.833 116.750 120.570 0.021 0.000 3.074 182 I HA 0.651 4.821 4.170 -0.000 0.000 0.310 182 I C 0.730 176.860 176.117 0.021 0.000 1.153 182 I CA -0.675 60.642 61.300 0.028 0.000 0.993 182 I CB 1.860 39.892 38.000 0.054 0.000 1.237 182 I HN 0.031 nan 8.210 nan 0.000 0.443 183 T N -1.585 112.976 114.554 0.013 0.000 2.802 183 T HA 0.122 4.472 4.350 -0.000 0.000 0.305 183 T C 0.767 175.469 174.700 0.003 0.000 1.053 183 T CA 0.125 62.227 62.100 0.004 0.000 1.058 183 T CB 1.341 70.206 68.868 -0.005 0.000 0.988 183 T HN 0.908 nan 8.240 nan 0.000 0.539 184 E N 0.248 120.448 120.200 -0.001 0.000 2.150 184 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 184 E C 2.194 178.785 176.600 -0.016 0.000 0.985 184 E CA 0.894 57.293 56.400 -0.002 0.000 0.814 184 E CB -0.185 29.514 29.700 -0.002 0.000 0.752 184 E HN 0.718 nan 8.360 nan 0.000 0.466 185 S N -0.012 115.673 115.700 -0.025 0.000 2.353 185 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 185 S C 2.018 176.572 174.600 -0.077 0.000 1.035 185 S CA 1.732 59.905 58.200 -0.045 0.000 1.025 185 S CB -0.488 62.688 63.200 -0.041 0.000 0.902 185 S HN 0.359 nan 8.310 nan 0.000 0.440 186 T N 2.118 116.627 114.554 -0.075 0.000 2.708 186 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 186 T C 1.952 176.568 174.700 -0.140 0.000 1.037 186 T CA 1.262 63.278 62.100 -0.141 0.000 1.146 186 T CB -0.502 68.324 68.868 -0.069 0.000 0.865 186 T HN 0.168 nan 8.240 nan 0.000 0.435 187 V N 1.539 121.454 119.914 0.001 0.000 2.282 187 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 187 V C 2.452 178.556 176.094 0.016 0.000 1.057 187 V CA 1.745 64.089 62.300 0.074 0.000 1.032 187 V CB -0.515 31.342 31.823 0.056 0.000 0.645 187 V HN 0.487 nan 8.190 nan 0.000 0.447 188 K N -0.505 119.873 120.400 -0.035 0.000 2.152 188 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 188 K C 2.002 178.528 176.600 -0.122 0.000 1.048 188 K CA 1.385 57.640 56.287 -0.054 0.000 0.933 188 K CB -0.357 32.112 32.500 -0.051 0.000 0.721 188 K HN 0.359 nan 8.250 nan 0.000 0.447 189 V N 0.942 120.724 119.914 -0.219 0.000 2.307 189 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 189 V C 2.134 177.950 176.094 -0.462 0.000 1.045 189 V CA 1.646 63.700 62.300 -0.410 0.000 1.024 189 V CB -0.556 30.998 31.823 -0.448 0.000 0.651 189 V HN 0.351 nan 8.190 nan 0.000 0.449 190 H N -0.293 118.682 119.070 -0.158 0.000 2.353 190 H HA -0.095 4.461 4.556 0.000 0.000 0.300 190 H C 2.413 177.733 175.328 -0.013 0.000 1.090 190 H CA 1.793 57.816 56.048 -0.042 0.000 1.327 190 H CB -0.509 29.260 29.762 0.012 0.000 1.383 190 H HN 0.293 nan 8.280 nan 0.000 0.508 191 V N 2.010 121.980 119.914 0.095 0.000 2.287 191 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 191 V C 2.525 178.649 176.094 0.050 0.000 1.053 191 V CA 2.415 64.758 62.300 0.073 0.000 1.027 191 V CB -0.453 31.397 31.823 0.046 0.000 0.646 191 V HN 0.552 nan 8.190 nan 0.000 0.447 192 K N -0.665 119.726 120.400 -0.015 0.000 2.217 192 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 192 K C 1.058 177.714 176.600 0.094 0.000 1.051 192 K CA 0.790 57.081 56.287 0.006 0.000 0.952 192 K CB -0.376 32.101 32.500 -0.039 0.000 0.736 192 K HN 0.570 nan 8.250 nan 0.000 0.453 196 K N 1.011 121.435 120.400 0.040 0.000 2.031 196 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 196 K C 0.733 177.330 176.600 -0.005 0.000 1.049 196 K CA 0.899 57.199 56.287 0.021 0.000 0.939 196 K CB 0.194 32.724 32.500 0.049 0.000 0.717 196 K HN 0.127 nan 8.250 nan 0.000 0.438 200 L N 1.079 122.226 121.223 -0.127 0.000 2.317 200 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 200 L C 1.171 178.016 176.870 -0.041 0.000 1.024 200 L CA -0.711 54.068 54.840 -0.102 0.000 0.810 200 L CB 1.483 43.486 42.059 -0.093 0.000 1.240 200 L HN 0.099 nan 8.230 nan 0.000 0.427 201 K N 0.766 121.150 120.400 -0.025 0.000 2.296 201 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 201 K C 0.361 176.966 176.600 0.009 0.000 1.048 201 K CA 0.559 56.841 56.287 -0.008 0.000 0.966 201 K CB 0.201 32.697 32.500 -0.006 0.000 0.754 201 K HN 0.738 nan 8.250 nan 0.000 0.466 202 S N -1.069 114.644 115.700 0.021 0.000 2.615 202 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 202 S C 0.441 175.074 174.600 0.056 0.000 1.146 202 S CA -1.115 57.105 58.200 0.034 0.000 0.818 202 S CB 1.359 64.578 63.200 0.032 0.000 1.111 202 S HN 0.220 nan 8.310 nan 0.000 0.465 203 R N 0.294 120.830 120.500 0.061 0.000 2.152 203 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 203 R C 1.316 177.674 176.300 0.098 0.000 1.117 203 R CA 1.644 57.794 56.100 0.084 0.000 0.981 203 R CB -1.177 29.165 30.300 0.071 0.000 0.870 203 R HN 0.418 nan 8.270 nan 0.000 0.451 204 V N 1.851 121.811 119.914 0.078 0.000 2.358 204 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 204 V C 2.285 178.443 176.094 0.107 0.000 1.047 204 V CA 1.910 64.259 62.300 0.082 0.000 1.035 204 V CB -0.480 31.376 31.823 0.056 0.000 0.658 204 V HN 0.358 nan 8.190 nan 0.000 0.452 205 E N 0.431 120.690 120.200 0.098 0.000 2.077 205 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 205 E C 2.394 179.118 176.600 0.206 0.000 0.989 205 E CA 1.332 57.803 56.400 0.118 0.000 0.800 205 E CB -0.324 29.414 29.700 0.064 0.000 0.746 205 E HN 0.585 nan 8.360 nan 0.000 0.452 206 A N 1.606 124.549 122.820 0.205 0.000 1.892 206 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 206 A C 2.392 180.170 177.584 0.324 0.000 1.188 206 A CA 2.064 54.294 52.037 0.323 0.000 0.631 206 A CB -0.692 18.456 19.000 0.247 0.000 0.822 206 A HN 0.318 nan 8.150 nan 0.000 0.447 207 A N -0.816 122.143 122.820 0.232 0.000 1.873 207 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 207 A C 2.261 180.016 177.584 0.286 0.000 1.186 207 A CA 1.743 53.923 52.037 0.238 0.000 0.616 207 A CB -0.976 18.139 19.000 0.191 0.000 0.823 207 A HN 0.398 nan 8.150 nan 0.000 0.442 208 V N -1.699 118.350 119.914 0.226 0.000 2.261 208 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 208 V C 2.231 178.456 176.094 0.219 0.000 1.047 208 V CA 2.016 64.435 62.300 0.198 0.000 1.015 208 V CB -1.030 30.880 31.823 0.145 0.000 0.642 208 V HN 0.887 nan 8.190 nan 0.000 0.446 209 W N 0.784 122.119 121.300 0.058 0.000 2.318 209 W HA -0.232 4.429 4.660 0.000 0.000 0.313 209 W C 2.259 178.772 176.519 -0.010 0.000 1.221 209 W CA 2.145 59.501 57.345 0.018 0.000 1.266 209 W CB -0.825 28.637 29.460 0.003 0.000 1.150 209 W HN 0.071 nan 8.180 nan 0.000 0.496 210 V N 0.536 120.259 119.914 -0.318 0.000 2.392 210 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 210 V C 2.538 178.355 176.094 -0.462 0.000 1.059 210 V CA 2.345 64.278 62.300 -0.611 0.000 1.051 210 V CB -1.091 30.527 31.823 -0.341 0.000 0.658 210 V HN 0.283 nan 8.190 nan 0.000 0.455 211 H N -0.587 118.395 119.070 -0.146 0.000 2.470 211 H HA -0.030 4.526 4.556 -0.000 0.000 0.289 211 H C 2.395 177.668 175.328 -0.092 0.000 1.033 211 H CA 1.318 57.313 56.048 -0.089 0.000 1.331 211 H CB 0.240 29.985 29.762 -0.029 0.000 1.414 211 H HN 0.561 nan 8.280 nan 0.000 0.545 212 Q N 0.616 120.421 119.800 0.008 0.000 1.994 212 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 212 Q C 1.502 177.460 176.000 -0.071 0.000 0.976 212 Q CA 0.987 56.790 55.803 0.000 0.000 0.828 212 Q CB 0.149 28.920 28.738 0.055 0.000 0.894 212 Q HN 0.197 nan 8.270 nan 0.000 0.432 213 E N 0.466 120.558 120.200 -0.181 0.000 2.485 213 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 213 E C -0.526 175.923 176.600 -0.253 0.000 1.098 213 E CA 0.002 56.279 56.400 -0.205 0.000 0.878 213 E CB -0.151 29.378 29.700 -0.284 0.000 0.939 213 E HN 0.135 nan 8.360 nan 0.000 0.503 214 R N 0.085 120.443 120.500 -0.236 0.000 3.387 214 R HA -0.216 4.124 4.340 -0.000 0.000 0.254 214 R C -0.341 175.787 176.300 -0.286 0.000 1.006 214 R CA 0.207 56.180 56.100 -0.212 0.000 0.677 214 R CB -2.078 28.152 30.300 -0.116 0.000 1.063 214 R HN 0.281 nan 8.270 nan 0.000 0.453 215 I N 0.721 120.999 120.570 -0.487 0.000 2.938 215 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 215 I C 0.992 176.821 176.117 -0.480 0.000 1.182 215 I CA 0.092 60.993 61.300 -0.665 0.000 1.388 215 I CB 0.086 37.378 38.000 -1.181 0.000 1.390 215 I HN -0.009 nan 8.210 nan 0.000 0.600 216 F N 0.000 119.840 119.950 -0.184 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.915 58.000 -0.141 0.000 1.383 216 F CB 0.000 38.906 39.000 -0.158 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574