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_E DATA FIRST_RESID 150 DATA SEQUENCE ERDVNQLTPR ERDILKLIAQ GLPNKXIARR LDITESTVKV HVKHXLKKXK DATA SEQUENCE LKSRVEAAVW VHQERIF 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 150 E HA 0.000 nan 4.350 nan 0.000 0.291 150 E C 0.000 176.575 176.600 -0.042 0.000 1.382 150 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 150 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 151 R N 0.825 121.315 120.500 -0.017 0.000 2.191 151 R HA 0.183 4.523 4.340 0.000 0.000 0.187 151 R C -0.623 175.705 176.300 0.047 0.000 1.078 151 R CA 0.269 56.320 56.100 -0.081 0.000 1.139 151 R CB 0.167 30.261 30.300 -0.344 0.000 1.120 151 R HN 0.370 nan 8.270 nan 0.000 0.536 152 D N 0.104 120.609 120.400 0.176 0.000 5.167 152 D HA -0.108 4.532 4.640 0.000 0.000 0.237 152 D C 0.352 176.764 176.300 0.186 0.000 1.278 152 D CA 0.111 54.203 54.000 0.154 0.000 1.266 152 D CB 0.180 41.026 40.800 0.075 0.000 0.704 152 D HN -0.010 nan 8.370 nan 0.000 0.350 153 V N 3.840 123.877 119.914 0.206 0.000 3.141 153 V HA -0.130 3.990 4.120 0.000 0.000 0.265 153 V C 2.117 178.290 176.094 0.132 0.000 1.126 153 V CA 1.450 63.871 62.300 0.201 0.000 1.141 153 V CB -0.449 31.416 31.823 0.071 0.000 0.743 153 V HN 0.598 nan 8.190 nan 0.000 0.492 154 N N 0.356 119.110 118.700 0.091 0.000 2.396 154 N HA -0.147 4.593 4.740 0.000 0.000 0.180 154 N C 1.826 177.373 175.510 0.062 0.000 1.028 154 N CA 0.753 53.844 53.050 0.067 0.000 0.893 154 N CB -0.057 38.458 38.487 0.046 0.000 0.967 154 N HN 0.450 nan 8.380 nan 0.000 0.440 155 Q N 0.407 120.246 119.800 0.066 0.000 2.369 155 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 155 Q C 0.309 176.343 176.000 0.056 0.000 0.963 155 Q CA 0.314 56.146 55.803 0.049 0.000 0.894 155 Q CB 0.098 28.858 28.738 0.037 0.000 0.965 155 Q HN 0.358 nan 8.270 nan 0.000 0.475 156 L N 0.369 121.642 121.223 0.084 0.000 2.439 156 L HA 0.267 4.607 4.340 0.000 0.000 0.261 156 L C 0.724 177.637 176.870 0.071 0.000 1.153 156 L CA -0.651 54.244 54.840 0.091 0.000 0.808 156 L CB 0.821 42.960 42.059 0.134 0.000 1.126 156 L HN 0.071 nan 8.230 nan 0.000 0.460 157 T N -1.862 112.730 114.554 0.064 0.000 2.849 157 T HA 0.240 4.590 4.350 0.000 0.000 0.284 157 T C -1.952 172.760 174.700 0.020 0.000 1.004 157 T CA -1.651 60.474 62.100 0.042 0.000 1.021 157 T CB 1.331 70.228 68.868 0.049 0.000 1.013 157 T HN 0.322 nan 8.240 nan 0.000 0.527 158 P HA -0.111 nan 4.420 nan 0.000 0.214 158 P C 1.961 179.217 177.300 -0.072 0.000 1.163 158 P CA 0.801 63.888 63.100 -0.022 0.000 0.889 158 P CB 0.074 31.762 31.700 -0.021 0.000 0.790 159 R N 0.107 120.531 120.500 -0.127 0.000 2.091 159 R HA -0.152 4.188 4.340 0.000 0.000 0.238 159 R C 2.107 178.222 176.300 -0.309 0.000 1.136 159 R CA 1.612 57.539 56.100 -0.289 0.000 0.959 159 R CB -0.941 29.049 30.300 -0.518 0.000 0.856 159 R HN 0.357 nan 8.270 nan 0.000 0.437 160 E N -0.466 119.631 120.200 -0.172 0.000 2.153 160 E HA -0.151 4.199 4.350 0.000 0.000 0.194 160 E C 2.164 178.772 176.600 0.014 0.000 0.988 160 E CA 0.947 57.329 56.400 -0.030 0.000 0.811 160 E CB 0.003 29.753 29.700 0.084 0.000 0.746 160 E HN 0.239 nan 8.360 nan 0.000 0.466 161 R N 0.519 121.024 120.500 0.008 0.000 2.090 161 R HA -0.100 4.240 4.340 0.000 0.000 0.228 161 R C 1.726 177.950 176.300 -0.127 0.000 1.110 161 R CA 1.152 57.266 56.100 0.022 0.000 0.973 161 R CB 0.011 30.344 30.300 0.056 0.000 0.869 161 R HN 0.153 nan 8.270 nan 0.000 0.440 162 D N 0.774 121.092 120.400 -0.138 0.000 2.104 162 D HA -0.177 4.464 4.640 0.000 0.000 0.194 162 D C 1.805 178.028 176.300 -0.128 0.000 0.994 162 D CA 1.307 55.211 54.000 -0.160 0.000 0.830 162 D CB -0.131 40.586 40.800 -0.139 0.000 0.959 162 D HN 0.105 nan 8.370 nan 0.000 0.452 163 I N 0.502 121.022 120.570 -0.085 0.000 2.202 163 I HA -0.197 3.973 4.170 0.000 0.000 0.242 163 I C 2.321 178.439 176.117 0.002 0.000 1.091 163 I CA 0.476 61.761 61.300 -0.024 0.000 1.368 163 I CB -0.386 37.630 38.000 0.027 0.000 1.058 163 I HN -0.018 nan 8.210 nan 0.000 0.410 164 L N 0.585 121.828 121.223 0.032 0.000 2.079 164 L HA -0.232 4.108 4.340 0.000 0.000 0.210 164 L C 2.364 179.258 176.870 0.040 0.000 1.081 164 L CA 1.912 56.817 54.840 0.108 0.000 0.752 164 L CB -0.670 41.533 42.059 0.241 0.000 0.896 164 L HN 0.155 nan 8.230 nan 0.000 0.433 165 K N -0.808 119.490 120.400 -0.169 0.000 2.026 165 K HA -0.125 4.195 4.320 0.000 0.000 0.208 165 K C 2.063 178.593 176.600 -0.118 0.000 1.048 165 K CA 1.670 57.775 56.287 -0.302 0.000 0.929 165 K CB -0.349 31.806 32.500 -0.575 0.000 0.713 165 K HN 0.332 nan 8.250 nan 0.000 0.439 166 L N 0.833 122.003 121.223 -0.088 0.000 2.131 166 L HA -0.162 4.178 4.340 0.000 0.000 0.210 166 L C 2.370 179.246 176.870 0.010 0.000 1.092 166 L CA 0.949 55.767 54.840 -0.036 0.000 0.759 166 L CB -0.395 41.644 42.059 -0.033 0.000 0.903 166 L HN 0.197 nan 8.230 nan 0.000 0.435 167 I N 0.171 120.759 120.570 0.030 0.000 2.179 167 I HA -0.266 3.904 4.170 0.000 0.000 0.242 167 I C 2.657 178.829 176.117 0.091 0.000 1.088 167 I CA 1.213 62.551 61.300 0.064 0.000 1.357 167 I CB -0.326 37.726 38.000 0.086 0.000 1.051 167 I HN 0.191 nan 8.210 nan 0.000 0.409 168 A N -0.451 122.430 122.820 0.101 0.000 2.178 168 A HA -0.208 4.112 4.320 0.000 0.000 0.218 168 A C 2.021 179.728 177.584 0.206 0.000 1.157 168 A CA 1.241 53.370 52.037 0.152 0.000 0.689 168 A CB -0.484 18.543 19.000 0.045 0.000 0.787 168 A HN 0.530 nan 8.150 nan 0.000 0.465 169 Q N -1.810 118.055 119.800 0.108 0.000 2.280 169 Q HA 0.291 4.631 4.340 0.000 0.000 0.201 169 Q C 1.017 177.059 176.000 0.071 0.000 0.890 169 Q CA 0.339 56.196 55.803 0.091 0.000 0.947 169 Q CB 0.257 29.017 28.738 0.037 0.000 1.081 169 Q HN 0.823 nan 8.270 nan 0.000 0.502 170 G N 0.771 109.617 108.800 0.077 0.000 2.143 170 G HA2 -0.261 3.699 3.960 0.000 0.000 0.249 170 G HA3 -0.261 3.699 3.960 0.000 0.000 0.249 170 G C -0.034 174.889 174.900 0.037 0.000 0.981 170 G CA -0.205 44.927 45.100 0.054 0.000 0.665 170 G HN 0.264 nan 8.290 nan 0.000 0.528 171 L N 2.091 123.334 121.223 0.034 0.000 2.349 171 L HA 0.391 4.731 4.340 0.000 0.000 0.275 171 L C -0.979 175.907 176.870 0.025 0.000 1.115 171 L CA -1.839 53.016 54.840 0.024 0.000 0.820 171 L CB 0.743 42.812 42.059 0.016 0.000 1.135 171 L HN 0.042 nan 8.230 nan 0.000 0.445 172 P HA 0.144 nan 4.420 nan 0.000 0.276 172 P C -0.208 177.102 177.300 0.018 0.000 1.261 172 P CA -0.541 62.571 63.100 0.020 0.000 0.800 172 P CB 0.878 32.587 31.700 0.015 0.000 1.066 173 N N -0.072 118.639 118.700 0.018 0.000 2.104 173 N HA -0.141 4.600 4.740 0.000 0.000 0.190 173 N C 1.083 176.601 175.510 0.013 0.000 1.024 173 N CA 1.219 54.279 53.050 0.017 0.000 0.853 173 N CB -0.501 37.995 38.487 0.014 0.000 1.008 173 N HN 0.516 nan 8.380 nan 0.000 0.424 177 A N 1.659 124.487 122.820 0.014 0.000 1.873 177 A HA -0.115 4.205 4.320 0.000 0.000 0.215 177 A C 2.172 179.762 177.584 0.009 0.000 1.186 177 A CA 1.880 53.926 52.037 0.015 0.000 0.616 177 A CB -0.482 18.526 19.000 0.013 0.000 0.823 177 A HN 0.357 nan 8.150 nan 0.000 0.442 178 R N -1.295 119.209 120.500 0.005 0.000 2.092 178 R HA -0.087 4.253 4.340 0.000 0.000 0.231 178 R C 2.407 178.707 176.300 -0.000 0.000 1.119 178 R CA 1.460 57.561 56.100 0.003 0.000 0.970 178 R CB -0.222 30.079 30.300 0.002 0.000 0.864 178 R HN 0.407 nan 8.270 nan 0.000 0.440 179 R N 0.945 121.444 120.500 -0.002 0.000 2.092 179 R HA 0.002 4.342 4.340 0.000 0.000 0.231 179 R C 1.577 177.871 176.300 -0.010 0.000 1.119 179 R CA 1.305 57.400 56.100 -0.008 0.000 0.970 179 R CB -0.115 30.178 30.300 -0.011 0.000 0.864 179 R HN 0.185 nan 8.270 nan 0.000 0.440 180 L N -0.307 120.913 121.223 -0.006 0.000 2.607 180 L HA 0.182 4.522 4.340 0.000 0.000 0.228 180 L C -0.069 176.802 176.870 0.002 0.000 1.123 180 L CA 0.105 54.941 54.840 -0.006 0.000 0.890 180 L CB -0.087 41.969 42.059 -0.004 0.000 1.103 180 L HN 0.233 nan 8.230 nan 0.000 0.468 181 D N 1.569 121.971 120.400 0.004 0.000 2.705 181 D HA -0.194 4.446 4.640 0.000 0.000 0.240 181 D C -0.389 175.918 176.300 0.012 0.000 1.137 181 D CA 0.721 54.724 54.000 0.006 0.000 0.677 181 D CB -0.683 40.119 40.800 0.003 0.000 1.049 181 D HN 0.503 nan 8.370 nan 0.000 0.427 182 I N -4.110 116.470 120.570 0.017 0.000 3.191 182 I HA 0.621 4.791 4.170 0.000 0.000 0.313 182 I C 0.613 176.740 176.117 0.017 0.000 1.193 182 I CA -0.817 60.497 61.300 0.024 0.000 0.968 182 I CB 1.816 39.843 38.000 0.046 0.000 1.262 182 I HN 0.009 nan 8.210 nan 0.000 0.456 183 T N -1.912 112.649 114.554 0.011 0.000 2.813 183 T HA 0.161 4.511 4.350 0.000 0.000 0.297 183 T C 0.788 175.490 174.700 0.003 0.000 1.036 183 T CA 0.134 62.235 62.100 0.003 0.000 1.044 183 T CB 1.540 70.406 68.868 -0.005 0.000 0.993 183 T HN 0.922 nan 8.240 nan 0.000 0.535 184 E N 0.562 120.761 120.200 -0.001 0.000 2.110 184 E HA -0.137 4.213 4.350 0.000 0.000 0.193 184 E C 2.169 178.760 176.600 -0.015 0.000 0.988 184 E CA 1.164 57.562 56.400 -0.002 0.000 0.804 184 E CB -0.276 29.422 29.700 -0.003 0.000 0.745 184 E HN 0.718 nan 8.360 nan 0.000 0.458 185 S N 0.013 115.698 115.700 -0.024 0.000 2.365 185 S HA -0.191 4.279 4.470 0.000 0.000 0.225 185 S C 2.019 176.575 174.600 -0.073 0.000 1.039 185 S CA 1.810 59.984 58.200 -0.043 0.000 1.033 185 S CB -0.541 62.635 63.200 -0.039 0.000 0.887 185 S HN 0.392 nan 8.310 nan 0.000 0.447 186 T N 1.934 116.449 114.554 -0.066 0.000 2.821 186 T HA -0.036 4.314 4.350 0.000 0.000 0.267 186 T C 1.935 176.574 174.700 -0.102 0.000 1.046 186 T CA 1.084 63.113 62.100 -0.118 0.000 1.139 186 T CB -0.417 68.422 68.868 -0.048 0.000 0.871 186 T HN 0.183 nan 8.240 nan 0.000 0.454 187 V N 1.755 121.673 119.914 0.007 0.000 2.255 187 V HA -0.219 3.901 4.120 0.000 0.000 0.247 187 V C 2.446 178.546 176.094 0.011 0.000 1.051 187 V CA 1.648 63.987 62.300 0.065 0.000 1.018 187 V CB -0.507 31.344 31.823 0.046 0.000 0.641 187 V HN 0.496 nan 8.190 nan 0.000 0.445 188 K N -0.323 120.056 120.400 -0.035 0.000 2.152 188 K HA -0.154 4.166 4.320 0.000 0.000 0.206 188 K C 2.010 178.538 176.600 -0.120 0.000 1.048 188 K CA 1.407 57.662 56.287 -0.053 0.000 0.933 188 K CB -0.407 32.063 32.500 -0.050 0.000 0.721 188 K HN 0.373 nan 8.250 nan 0.000 0.447 189 V N 1.020 120.802 119.914 -0.220 0.000 2.307 189 V HA -0.224 3.896 4.120 0.000 0.000 0.245 189 V C 2.159 177.969 176.094 -0.473 0.000 1.045 189 V CA 1.632 63.681 62.300 -0.418 0.000 1.024 189 V CB -0.584 30.946 31.823 -0.488 0.000 0.651 189 V HN 0.337 nan 8.190 nan 0.000 0.449 190 H N -0.308 118.658 119.070 -0.174 0.000 2.352 190 H HA -0.105 4.451 4.556 0.000 0.000 0.299 190 H C 2.410 177.731 175.328 -0.012 0.000 1.097 190 H CA 1.797 57.813 56.048 -0.054 0.000 1.311 190 H CB -0.483 29.281 29.762 0.002 0.000 1.377 190 H HN 0.282 nan 8.280 nan 0.000 0.504 191 V N 1.902 121.871 119.914 0.091 0.000 2.255 191 V HA -0.289 3.831 4.120 0.000 0.000 0.247 191 V C 2.621 178.748 176.094 0.055 0.000 1.051 191 V CA 2.398 64.741 62.300 0.073 0.000 1.018 191 V CB -0.459 31.391 31.823 0.045 0.000 0.641 191 V HN 0.528 nan 8.190 nan 0.000 0.445 192 K N -0.465 119.933 120.400 -0.004 0.000 2.097 192 K HA -0.151 4.169 4.320 0.000 0.000 0.205 192 K C 1.125 177.788 176.600 0.106 0.000 1.050 192 K CA 1.021 57.319 56.287 0.018 0.000 0.938 192 K CB -0.468 32.017 32.500 -0.025 0.000 0.718 192 K HN 0.591 nan 8.250 nan 0.000 0.442 196 K N 1.959 122.381 120.400 0.036 0.000 2.002 196 K HA -0.057 4.263 4.320 0.000 0.000 0.209 196 K C 0.790 177.387 176.600 -0.005 0.000 1.048 196 K CA 1.160 57.458 56.287 0.018 0.000 0.930 196 K CB 0.164 32.688 32.500 0.041 0.000 0.714 196 K HN 0.085 nan 8.250 nan 0.000 0.438 200 L N 0.825 121.979 121.223 -0.115 0.000 2.331 200 L HA 0.429 4.769 4.340 0.000 0.000 0.275 200 L C 1.089 177.938 176.870 -0.034 0.000 1.022 200 L CA -0.709 54.078 54.840 -0.088 0.000 0.812 200 L CB 1.538 43.550 42.059 -0.078 0.000 1.257 200 L HN 0.070 nan 8.230 nan 0.000 0.435 201 K N 0.463 120.851 120.400 -0.019 0.000 2.305 201 K HA 0.073 4.393 4.320 0.000 0.000 0.199 201 K C 0.335 176.941 176.600 0.011 0.000 1.047 201 K CA 0.407 56.692 56.287 -0.004 0.000 0.976 201 K CB 0.319 32.817 32.500 -0.003 0.000 0.765 201 K HN 0.706 nan 8.250 nan 0.000 0.474 202 S N -0.825 114.888 115.700 0.023 0.000 2.611 202 S HA 0.199 4.669 4.470 0.000 0.000 0.268 202 S C 0.421 175.055 174.600 0.056 0.000 1.156 202 S CA -1.111 57.111 58.200 0.035 0.000 0.817 202 S CB 1.462 64.682 63.200 0.033 0.000 1.122 202 S HN 0.221 nan 8.310 nan 0.000 0.466 203 R N 0.294 120.831 120.500 0.060 0.000 2.189 203 R HA 0.008 4.348 4.340 0.000 0.000 0.223 203 R C 1.236 177.593 176.300 0.095 0.000 1.092 203 R CA 1.656 57.804 56.100 0.080 0.000 0.989 203 R CB -1.118 29.222 30.300 0.067 0.000 0.876 203 R HN 0.434 nan 8.270 nan 0.000 0.457 204 V N 1.606 121.567 119.914 0.078 0.000 2.379 204 V HA -0.149 3.971 4.120 0.000 0.000 0.245 204 V C 2.194 178.353 176.094 0.108 0.000 1.044 204 V CA 1.856 64.206 62.300 0.083 0.000 1.036 204 V CB -0.520 31.339 31.823 0.059 0.000 0.664 204 V HN 0.336 nan 8.190 nan 0.000 0.453 205 E N 0.716 120.975 120.200 0.098 0.000 2.077 205 E HA -0.186 4.164 4.350 0.000 0.000 0.193 205 E C 2.380 179.097 176.600 0.194 0.000 0.989 205 E CA 1.319 57.787 56.400 0.114 0.000 0.800 205 E CB -0.318 29.420 29.700 0.063 0.000 0.746 205 E HN 0.594 nan 8.360 nan 0.000 0.452 206 A N 1.551 124.489 122.820 0.196 0.000 1.902 206 A HA -0.144 4.176 4.320 0.000 0.000 0.217 206 A C 2.379 180.152 177.584 0.314 0.000 1.181 206 A CA 1.770 53.993 52.037 0.311 0.000 0.623 206 A CB -0.574 18.571 19.000 0.242 0.000 0.818 206 A HN 0.298 nan 8.150 nan 0.000 0.443 207 A N -0.603 122.354 122.820 0.228 0.000 1.873 207 A HA 0.013 4.333 4.320 0.000 0.000 0.215 207 A C 2.239 180.003 177.584 0.299 0.000 1.186 207 A CA 1.768 53.947 52.037 0.236 0.000 0.616 207 A CB -1.012 18.104 19.000 0.193 0.000 0.823 207 A HN 0.394 nan 8.150 nan 0.000 0.442 208 V N -1.702 118.357 119.914 0.241 0.000 2.295 208 V HA -0.266 3.854 4.120 0.000 0.000 0.246 208 V C 2.227 178.466 176.094 0.241 0.000 1.049 208 V CA 2.012 64.442 62.300 0.218 0.000 1.024 208 V CB -1.031 30.885 31.823 0.155 0.000 0.648 208 V HN 0.879 nan 8.190 nan 0.000 0.447 209 W N 0.763 122.103 121.300 0.065 0.000 2.335 209 W HA -0.214 4.446 4.660 0.000 0.000 0.311 209 W C 2.297 178.812 176.519 -0.007 0.000 1.213 209 W CA 2.005 59.364 57.345 0.024 0.000 1.274 209 W CB -0.848 28.618 29.460 0.010 0.000 1.148 209 W HN 0.055 nan 8.180 nan 0.000 0.498 210 V N 0.783 120.518 119.914 -0.298 0.000 2.469 210 V HA -0.351 3.769 4.120 0.000 0.000 0.251 210 V C 2.547 178.345 176.094 -0.493 0.000 1.064 210 V CA 2.328 64.258 62.300 -0.616 0.000 1.066 210 V CB -1.012 30.600 31.823 -0.352 0.000 0.667 210 V HN 0.297 nan 8.190 nan 0.000 0.461 211 H N -0.566 118.419 119.070 -0.143 0.000 2.384 211 H HA -0.007 4.549 4.556 0.000 0.000 0.300 211 H C 2.409 177.683 175.328 -0.091 0.000 1.057 211 H CA 1.389 57.384 56.048 -0.089 0.000 1.370 211 H CB 0.055 29.801 29.762 -0.026 0.000 1.417 211 H HN 0.534 nan 8.280 nan 0.000 0.527 212 Q N 0.561 120.390 119.800 0.048 0.000 2.084 212 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 212 Q C 1.537 177.513 176.000 -0.040 0.000 0.978 212 Q CA 1.103 56.922 55.803 0.028 0.000 0.844 212 Q CB 0.125 28.910 28.738 0.077 0.000 0.898 212 Q HN 0.224 nan 8.270 nan 0.000 0.426 213 E N 0.301 120.415 120.200 -0.144 0.000 2.489 213 E HA 0.025 4.375 4.350 0.000 0.000 0.193 213 E C -0.627 175.818 176.600 -0.258 0.000 1.057 213 E CA -0.039 56.246 56.400 -0.191 0.000 0.866 213 E CB 0.003 29.534 29.700 -0.282 0.000 0.916 213 E HN 0.181 nan 8.360 nan 0.000 0.500 214 R N 0.116 120.465 120.500 -0.250 0.000 3.158 214 R HA -0.225 4.115 4.340 0.000 0.000 0.244 214 R C 0.544 176.635 176.300 -0.348 0.000 0.900 214 R CA 0.453 56.411 56.100 -0.236 0.000 0.618 214 R CB -2.657 27.565 30.300 -0.129 0.000 1.061 214 R HN 0.277 nan 8.270 nan 0.000 0.471 215 I N -0.474 119.747 120.570 -0.582 0.000 2.439 215 I HA -0.107 4.063 4.170 0.000 0.000 0.251 215 I C 0.886 176.475 176.117 -0.879 0.000 1.139 215 I CA 1.410 62.197 61.300 -0.854 0.000 1.438 215 I CB -0.044 37.142 38.000 -1.358 0.000 1.085 215 I HN 0.102 nan 8.210 nan 0.000 0.427 216 F N 0.000 119.803 119.950 -0.245 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.896 58.000 -0.174 0.000 1.383 216 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574