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 1zg5_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 0.000 176.334 176.300 0.057 0.000 0.893 151 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 151 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 152 D N 2.316 122.755 120.400 0.064 0.000 2.308 152 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 152 D C 0.444 176.840 176.300 0.161 0.000 1.059 152 D CA -0.605 53.467 54.000 0.119 0.000 0.830 152 D CB 2.350 43.187 40.800 0.061 0.000 1.161 152 D HN 0.130 nan 8.370 nan 0.000 0.494 153 V N 4.090 124.125 119.914 0.203 0.000 2.970 153 V HA -0.111 4.009 4.120 -0.000 0.000 0.260 153 V C 1.171 177.336 176.094 0.118 0.000 1.100 153 V CA 1.474 63.890 62.300 0.193 0.000 1.122 153 V CB -0.685 31.163 31.823 0.041 0.000 0.721 153 V HN 0.529 nan 8.190 nan 0.000 0.483 154 N N -0.079 118.667 118.700 0.078 0.000 2.396 154 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 154 N C 1.654 177.199 175.510 0.058 0.000 1.028 154 N CA 0.691 53.776 53.050 0.059 0.000 0.893 154 N CB -0.139 38.371 38.487 0.038 0.000 0.967 154 N HN 0.424 nan 8.380 nan 0.000 0.440 155 Q N -0.018 119.819 119.800 0.061 0.000 2.472 155 Q HA 0.108 4.448 4.340 -0.000 0.000 0.208 155 Q C 0.134 176.168 176.000 0.056 0.000 0.958 155 Q CA 0.259 56.090 55.803 0.047 0.000 0.932 155 Q CB 0.194 28.953 28.738 0.034 0.000 1.007 155 Q HN 0.439 nan 8.270 nan 0.000 0.508 156 L N 0.843 122.115 121.223 0.082 0.000 2.439 156 L HA 0.209 4.549 4.340 -0.000 0.000 0.259 156 L C 0.931 177.845 176.870 0.073 0.000 1.129 156 L CA -0.493 54.402 54.840 0.092 0.000 0.803 156 L CB 0.890 43.030 42.059 0.134 0.000 1.161 156 L HN 0.000 nan 8.230 nan 0.000 0.462 157 T N -2.252 112.343 114.554 0.069 0.000 2.849 157 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 157 T C -1.990 172.726 174.700 0.027 0.000 1.004 157 T CA -1.655 60.474 62.100 0.048 0.000 1.021 157 T CB 1.405 70.307 68.868 0.057 0.000 1.013 157 T HN 0.308 nan 8.240 nan 0.000 0.527 158 P HA -0.120 nan 4.420 nan 0.000 0.213 158 P C 1.962 179.226 177.300 -0.061 0.000 1.170 158 P CA 0.852 63.944 63.100 -0.012 0.000 0.902 158 P CB 0.064 31.755 31.700 -0.014 0.000 0.789 159 R N 0.098 120.527 120.500 -0.118 0.000 2.105 159 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 159 R C 2.088 178.207 176.300 -0.303 0.000 1.135 159 R CA 1.588 57.523 56.100 -0.274 0.000 0.967 159 R CB -0.868 29.140 30.300 -0.488 0.000 0.861 159 R HN 0.401 nan 8.270 nan 0.000 0.442 160 E N -0.501 119.601 120.200 -0.164 0.000 2.106 160 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 160 E C 2.146 178.758 176.600 0.020 0.000 0.984 160 E CA 0.786 57.169 56.400 -0.028 0.000 0.806 160 E CB -0.043 29.710 29.700 0.088 0.000 0.750 160 E HN 0.254 nan 8.360 nan 0.000 0.458 161 R N 0.683 121.197 120.500 0.023 0.000 2.115 161 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 161 R C 1.704 177.944 176.300 -0.100 0.000 1.100 161 R CA 1.124 57.255 56.100 0.051 0.000 0.980 161 R CB 0.005 30.363 30.300 0.096 0.000 0.875 161 R HN 0.162 nan 8.270 nan 0.000 0.445 162 D N 0.709 121.037 120.400 -0.121 0.000 2.097 162 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 162 D C 1.814 178.039 176.300 -0.125 0.000 0.989 162 D CA 1.212 55.122 54.000 -0.151 0.000 0.827 162 D CB -0.105 40.615 40.800 -0.133 0.000 0.966 162 D HN 0.084 nan 8.370 nan 0.000 0.456 163 I N 0.649 121.168 120.570 -0.084 0.000 2.179 163 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 163 I C 2.351 178.468 176.117 0.001 0.000 1.088 163 I CA 0.515 61.799 61.300 -0.026 0.000 1.357 163 I CB -0.504 37.509 38.000 0.022 0.000 1.051 163 I HN -0.021 nan 8.210 nan 0.000 0.409 164 L N 0.561 121.807 121.223 0.038 0.000 2.081 164 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 164 L C 2.382 179.269 176.870 0.029 0.000 1.080 164 L CA 1.923 56.828 54.840 0.109 0.000 0.754 164 L CB -0.667 41.541 42.059 0.247 0.000 0.893 164 L HN 0.165 nan 8.230 nan 0.000 0.433 165 K N -1.210 119.085 120.400 -0.175 0.000 2.026 165 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 165 K C 1.950 178.466 176.600 -0.139 0.000 1.048 165 K CA 1.310 57.397 56.287 -0.334 0.000 0.929 165 K CB -0.331 31.815 32.500 -0.589 0.000 0.713 165 K HN 0.185 nan 8.250 nan 0.000 0.439 166 L N 1.161 122.326 121.223 -0.096 0.000 2.093 166 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 166 L C 2.092 178.964 176.870 0.005 0.000 1.085 166 L CA 1.413 56.228 54.840 -0.042 0.000 0.755 166 L CB -0.523 41.514 42.059 -0.036 0.000 0.904 166 L HN 0.191 nan 8.230 nan 0.000 0.435 167 I N -0.612 119.973 120.570 0.026 0.000 2.179 167 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 167 I C 2.415 178.586 176.117 0.089 0.000 1.088 167 I CA 1.288 62.625 61.300 0.062 0.000 1.357 167 I CB -0.380 37.672 38.000 0.086 0.000 1.051 167 I HN 0.219 nan 8.210 nan 0.000 0.409 168 A N -0.418 122.462 122.820 0.100 0.000 2.178 168 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 168 A C 2.067 179.776 177.584 0.209 0.000 1.157 168 A CA 1.308 53.439 52.037 0.157 0.000 0.689 168 A CB -0.472 18.569 19.000 0.068 0.000 0.787 168 A HN 0.529 nan 8.150 nan 0.000 0.465 169 Q N -1.936 117.927 119.800 0.105 0.000 2.360 169 Q HA 0.285 4.625 4.340 -0.000 0.000 0.202 169 Q C 1.036 177.077 176.000 0.067 0.000 0.915 169 Q CA 0.381 56.238 55.803 0.089 0.000 0.943 169 Q CB 0.270 29.028 28.738 0.032 0.000 1.064 169 Q HN 0.838 nan 8.270 nan 0.000 0.511 170 G N 0.434 109.276 108.800 0.069 0.000 2.141 170 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.231 170 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.231 170 G C -0.362 174.557 174.900 0.033 0.000 0.984 170 G CA -0.393 44.734 45.100 0.047 0.000 0.660 170 G HN 0.137 nan 8.290 nan 0.000 0.525 171 L N 2.599 123.840 121.223 0.030 0.000 2.349 171 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 171 L C -0.912 175.972 176.870 0.023 0.000 1.115 171 L CA -1.793 53.060 54.840 0.020 0.000 0.820 171 L CB 0.448 42.514 42.059 0.013 0.000 1.135 171 L HN 0.047 nan 8.230 nan 0.000 0.445 172 P HA 0.190 nan 4.420 nan 0.000 0.276 172 P C -0.095 177.215 177.300 0.017 0.000 1.252 172 P CA -0.495 62.615 63.100 0.018 0.000 0.802 172 P CB 0.790 32.498 31.700 0.013 0.000 1.035 173 N N 0.024 118.734 118.700 0.017 0.000 2.094 173 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 173 N C 1.056 176.574 175.510 0.013 0.000 1.023 173 N CA 1.245 54.305 53.050 0.017 0.000 0.857 173 N CB -0.485 38.010 38.487 0.014 0.000 1.013 173 N HN 0.518 nan 8.380 nan 0.000 0.426 177 A N 1.625 124.453 122.820 0.013 0.000 1.873 177 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 177 A C 2.168 179.757 177.584 0.009 0.000 1.186 177 A CA 1.885 53.931 52.037 0.015 0.000 0.616 177 A CB -0.468 18.540 19.000 0.013 0.000 0.823 177 A HN 0.358 nan 8.150 nan 0.000 0.442 178 R N -1.281 119.222 120.500 0.005 0.000 2.092 178 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 178 R C 2.418 178.718 176.300 -0.001 0.000 1.119 178 R CA 1.437 57.538 56.100 0.002 0.000 0.970 178 R CB -0.238 30.063 30.300 0.001 0.000 0.864 178 R HN 0.400 nan 8.270 nan 0.000 0.440 179 R N 1.077 121.575 120.500 -0.003 0.000 2.081 179 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 179 R C 1.561 177.855 176.300 -0.011 0.000 1.131 179 R CA 1.426 57.521 56.100 -0.009 0.000 0.960 179 R CB -0.225 30.067 30.300 -0.013 0.000 0.856 179 R HN 0.195 nan 8.270 nan 0.000 0.436 180 L N -0.082 121.137 121.223 -0.007 0.000 2.607 180 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 180 L C -0.030 176.841 176.870 0.002 0.000 1.123 180 L CA 0.051 54.887 54.840 -0.007 0.000 0.890 180 L CB -0.231 41.825 42.059 -0.006 0.000 1.103 180 L HN 0.232 nan 8.230 nan 0.000 0.468 181 D N 1.881 122.283 120.400 0.003 0.000 2.735 181 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 181 D C -0.369 175.938 176.300 0.012 0.000 1.175 181 D CA 0.763 54.766 54.000 0.006 0.000 0.683 181 D CB -0.703 40.099 40.800 0.003 0.000 1.008 181 D HN 0.536 nan 8.370 nan 0.000 0.416 182 I N -3.966 116.614 120.570 0.017 0.000 3.191 182 I HA 0.619 4.789 4.170 -0.000 0.000 0.313 182 I C 0.534 176.662 176.117 0.018 0.000 1.193 182 I CA -0.794 60.521 61.300 0.024 0.000 0.968 182 I CB 1.818 39.846 38.000 0.046 0.000 1.262 182 I HN 0.018 nan 8.210 nan 0.000 0.456 183 T N -1.883 112.678 114.554 0.013 0.000 2.813 183 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 183 T C 0.773 175.475 174.700 0.004 0.000 1.036 183 T CA 0.136 62.239 62.100 0.004 0.000 1.044 183 T CB 1.559 70.425 68.868 -0.004 0.000 0.993 183 T HN 0.919 nan 8.240 nan 0.000 0.535 184 E N 0.665 120.864 120.200 -0.001 0.000 2.110 184 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 184 E C 2.185 178.776 176.600 -0.015 0.000 0.988 184 E CA 1.187 57.586 56.400 -0.002 0.000 0.804 184 E CB -0.270 29.429 29.700 -0.003 0.000 0.745 184 E HN 0.735 nan 8.360 nan 0.000 0.458 185 S N -0.037 115.649 115.700 -0.024 0.000 2.365 185 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 185 S C 2.021 176.576 174.600 -0.074 0.000 1.039 185 S CA 1.776 59.950 58.200 -0.043 0.000 1.033 185 S CB -0.521 62.656 63.200 -0.039 0.000 0.887 185 S HN 0.381 nan 8.310 nan 0.000 0.447 186 T N 1.997 116.511 114.554 -0.066 0.000 2.777 186 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 186 T C 1.964 176.595 174.700 -0.115 0.000 1.040 186 T CA 1.180 63.208 62.100 -0.121 0.000 1.141 186 T CB -0.451 68.390 68.868 -0.045 0.000 0.868 186 T HN 0.184 nan 8.240 nan 0.000 0.444 187 V N 1.776 121.697 119.914 0.011 0.000 2.255 187 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 187 V C 2.439 178.541 176.094 0.014 0.000 1.051 187 V CA 1.710 64.055 62.300 0.076 0.000 1.018 187 V CB -0.537 31.319 31.823 0.053 0.000 0.641 187 V HN 0.498 nan 8.190 nan 0.000 0.445 188 K N -0.383 119.998 120.400 -0.033 0.000 2.152 188 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 188 K C 2.010 178.537 176.600 -0.121 0.000 1.048 188 K CA 1.402 57.657 56.287 -0.052 0.000 0.933 188 K CB -0.404 32.067 32.500 -0.049 0.000 0.721 188 K HN 0.372 nan 8.250 nan 0.000 0.447 189 V N 1.024 120.805 119.914 -0.222 0.000 2.307 189 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 189 V C 2.148 177.945 176.094 -0.495 0.000 1.045 189 V CA 1.634 63.680 62.300 -0.423 0.000 1.024 189 V CB -0.566 30.969 31.823 -0.481 0.000 0.651 189 V HN 0.346 nan 8.190 nan 0.000 0.449 190 H N -0.339 118.620 119.070 -0.185 0.000 2.387 190 H HA -0.096 4.460 4.556 0.000 0.000 0.299 190 H C 2.386 177.701 175.328 -0.022 0.000 1.090 190 H CA 1.782 57.790 56.048 -0.066 0.000 1.332 190 H CB -0.452 29.309 29.762 -0.001 0.000 1.386 190 H HN 0.299 nan 8.280 nan 0.000 0.516 191 V N 1.968 121.932 119.914 0.084 0.000 2.261 191 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 191 V C 2.601 178.726 176.094 0.052 0.000 1.047 191 V CA 2.386 64.727 62.300 0.070 0.000 1.015 191 V CB -0.463 31.386 31.823 0.043 0.000 0.642 191 V HN 0.527 nan 8.190 nan 0.000 0.446 192 K N -0.388 120.007 120.400 -0.007 0.000 2.097 192 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 192 K C 1.115 177.781 176.600 0.111 0.000 1.050 192 K CA 1.049 57.348 56.287 0.019 0.000 0.938 192 K CB -0.496 31.992 32.500 -0.021 0.000 0.718 192 K HN 0.589 nan 8.250 nan 0.000 0.442 196 K N 1.079 121.502 120.400 0.037 0.000 2.025 196 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 196 K C 0.742 177.338 176.600 -0.006 0.000 1.049 196 K CA 1.042 57.340 56.287 0.018 0.000 0.933 196 K CB 0.128 32.654 32.500 0.043 0.000 0.714 196 K HN 0.135 nan 8.250 nan 0.000 0.438 200 L N 0.989 122.140 121.223 -0.120 0.000 2.334 200 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 200 L C 1.161 178.009 176.870 -0.036 0.000 1.036 200 L CA -0.647 54.137 54.840 -0.092 0.000 0.807 200 L CB 1.370 43.377 42.059 -0.087 0.000 1.231 200 L HN 0.055 nan 8.230 nan 0.000 0.438 201 K N 0.489 120.876 120.400 -0.020 0.000 2.305 201 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 201 K C 0.315 176.922 176.600 0.011 0.000 1.047 201 K CA 0.394 56.678 56.287 -0.004 0.000 0.976 201 K CB 0.306 32.803 32.500 -0.004 0.000 0.765 201 K HN 0.724 nan 8.250 nan 0.000 0.474 202 S N -0.839 114.875 115.700 0.023 0.000 2.643 202 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 202 S C 0.441 175.075 174.600 0.057 0.000 1.166 202 S CA -1.121 57.101 58.200 0.035 0.000 0.815 202 S CB 1.444 64.664 63.200 0.033 0.000 1.139 202 S HN 0.207 nan 8.310 nan 0.000 0.472 203 R N 0.172 120.709 120.500 0.061 0.000 2.148 203 R HA 0.050 4.390 4.340 -0.000 0.000 0.227 203 R C 1.323 177.681 176.300 0.097 0.000 1.103 203 R CA 1.448 57.597 56.100 0.082 0.000 0.983 203 R CB -1.125 29.216 30.300 0.068 0.000 0.874 203 R HN 0.402 nan 8.270 nan 0.000 0.451 204 V N 1.973 121.934 119.914 0.078 0.000 2.358 204 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 204 V C 2.234 178.393 176.094 0.109 0.000 1.047 204 V CA 1.922 64.272 62.300 0.083 0.000 1.035 204 V CB -0.484 31.373 31.823 0.058 0.000 0.658 204 V HN 0.362 nan 8.190 nan 0.000 0.452 205 E N 0.489 120.749 120.200 0.100 0.000 2.077 205 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 205 E C 2.358 179.080 176.600 0.204 0.000 0.989 205 E CA 1.364 57.834 56.400 0.118 0.000 0.800 205 E CB -0.308 29.432 29.700 0.066 0.000 0.746 205 E HN 0.599 nan 8.360 nan 0.000 0.452 206 A N 1.449 124.395 122.820 0.211 0.000 1.933 206 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 206 A C 2.362 180.149 177.584 0.338 0.000 1.175 206 A CA 1.656 53.901 52.037 0.347 0.000 0.628 206 A CB -0.506 18.658 19.000 0.273 0.000 0.814 206 A HN 0.295 nan 8.150 nan 0.000 0.444 207 A N -0.522 122.442 122.820 0.240 0.000 1.873 207 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 207 A C 2.233 179.997 177.584 0.301 0.000 1.186 207 A CA 1.774 53.958 52.037 0.245 0.000 0.616 207 A CB -0.985 18.130 19.000 0.192 0.000 0.823 207 A HN 0.386 nan 8.150 nan 0.000 0.442 208 V N -1.682 118.376 119.914 0.239 0.000 2.295 208 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 208 V C 2.236 178.472 176.094 0.237 0.000 1.049 208 V CA 1.973 64.400 62.300 0.212 0.000 1.024 208 V CB -1.075 30.839 31.823 0.152 0.000 0.648 208 V HN 0.886 nan 8.190 nan 0.000 0.447 209 W N 0.843 122.184 121.300 0.070 0.000 2.333 209 W HA -0.214 4.446 4.660 0.000 0.000 0.316 209 W C 2.277 178.802 176.519 0.010 0.000 1.215 209 W CA 2.017 59.381 57.345 0.033 0.000 1.278 209 W CB -0.875 28.596 29.460 0.018 0.000 1.154 209 W HN 0.050 nan 8.180 nan 0.000 0.486 210 V N 0.831 120.564 119.914 -0.301 0.000 2.392 210 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 210 V C 2.575 178.398 176.094 -0.452 0.000 1.059 210 V CA 2.360 64.300 62.300 -0.601 0.000 1.051 210 V CB -1.038 30.601 31.823 -0.306 0.000 0.658 210 V HN 0.305 nan 8.190 nan 0.000 0.455 211 H N -0.687 118.304 119.070 -0.131 0.000 2.384 211 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 211 H C 2.431 177.710 175.328 -0.082 0.000 1.057 211 H CA 1.455 57.456 56.048 -0.079 0.000 1.370 211 H CB 0.056 29.805 29.762 -0.020 0.000 1.417 211 H HN 0.513 nan 8.280 nan 0.000 0.527 212 Q N 0.585 120.420 119.800 0.059 0.000 2.061 212 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 212 Q C 1.627 177.606 176.000 -0.035 0.000 0.984 212 Q CA 1.325 57.148 55.803 0.034 0.000 0.846 212 Q CB 0.103 28.889 28.738 0.080 0.000 0.902 212 Q HN 0.204 nan 8.270 nan 0.000 0.421 213 E N 0.223 120.343 120.200 -0.133 0.000 2.502 213 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 213 E C -0.645 175.808 176.600 -0.244 0.000 1.062 213 E CA -0.040 56.251 56.400 -0.182 0.000 0.867 213 E CB -0.023 29.516 29.700 -0.269 0.000 0.888 213 E HN 0.121 nan 8.360 nan 0.000 0.510 214 R N 0.004 120.364 120.500 -0.232 0.000 3.038 214 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 214 R C 0.361 176.466 176.300 -0.323 0.000 0.866 214 R CA 0.199 56.165 56.100 -0.223 0.000 0.601 214 R CB -1.824 28.403 30.300 -0.122 0.000 1.107 214 R HN 0.304 nan 8.270 nan 0.000 0.492 215 I N -0.401 119.846 120.570 -0.537 0.000 3.059 215 I HA -0.013 4.157 4.170 -0.000 0.000 0.270 215 I C 0.579 176.161 176.117 -0.892 0.000 1.238 215 I CA 0.860 61.684 61.300 -0.792 0.000 1.478 215 I CB 0.069 37.339 38.000 -1.217 0.000 1.097 215 I HN 0.101 nan 8.210 nan 0.000 0.455 216 F N 0.000 119.802 119.950 -0.247 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.890 58.000 -0.183 0.000 1.383 216 F CB 0.000 38.886 39.000 -0.191 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574