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_E 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 0.000 176.373 176.300 0.122 0.000 0.893 151 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 151 R CB 0.000 30.179 30.300 -0.202 0.000 0.687 152 D N 1.976 122.450 120.400 0.123 0.000 2.855 152 D HA 0.208 4.848 4.640 0.000 0.000 0.241 152 D C 0.641 177.043 176.300 0.170 0.000 1.277 152 D CA -0.581 53.506 54.000 0.144 0.000 0.918 152 D CB 2.213 43.056 40.800 0.071 0.000 1.462 152 D HN 0.132 nan 8.370 nan 0.000 0.559 153 V N 3.591 123.619 119.914 0.189 0.000 2.759 153 V HA -0.133 3.987 4.120 0.000 0.000 0.256 153 V C 1.817 177.976 176.094 0.108 0.000 1.080 153 V CA 1.125 63.525 62.300 0.167 0.000 1.101 153 V CB -0.601 31.221 31.823 -0.003 0.000 0.698 153 V HN 0.634 nan 8.190 nan 0.000 0.477 154 N N 0.216 118.958 118.700 0.071 0.000 2.381 154 N HA -0.137 4.603 4.740 0.000 0.000 0.182 154 N C 1.768 177.311 175.510 0.055 0.000 1.025 154 N CA 0.779 53.862 53.050 0.055 0.000 0.888 154 N CB -0.165 38.344 38.487 0.036 0.000 0.965 154 N HN 0.490 nan 8.380 nan 0.000 0.438 155 Q N 0.464 120.300 119.800 0.060 0.000 2.436 155 Q HA 0.117 4.457 4.340 0.000 0.000 0.209 155 Q C 0.868 176.900 176.000 0.053 0.000 0.965 155 Q CA 0.222 56.053 55.803 0.046 0.000 0.910 155 Q CB 0.137 28.897 28.738 0.037 0.000 0.980 155 Q HN 0.432 nan 8.270 nan 0.000 0.491 156 L N 0.560 121.830 121.223 0.078 0.000 2.479 156 L HA 0.179 4.519 4.340 0.000 0.000 0.249 156 L C 1.022 177.933 176.870 0.067 0.000 1.178 156 L CA -0.414 54.478 54.840 0.086 0.000 0.811 156 L CB 0.466 42.601 42.059 0.127 0.000 1.187 156 L HN 0.003 nan 8.230 nan 0.000 0.480 157 T N -3.325 111.265 114.554 0.061 0.000 2.897 157 T HA 0.325 4.675 4.350 0.000 0.000 0.278 157 T C -2.076 172.636 174.700 0.020 0.000 0.981 157 T CA -1.766 60.357 62.100 0.039 0.000 0.973 157 T CB 1.563 70.455 68.868 0.041 0.000 1.092 157 T HN 0.274 nan 8.240 nan 0.000 0.543 158 P HA -0.030 nan 4.420 nan 0.000 0.215 158 P C 1.906 179.167 177.300 -0.066 0.000 1.157 158 P CA 0.616 63.706 63.100 -0.017 0.000 0.868 158 P CB 0.093 31.784 31.700 -0.016 0.000 0.788 159 R N 0.215 120.641 120.500 -0.124 0.000 2.091 159 R HA -0.142 4.198 4.340 0.000 0.000 0.238 159 R C 2.130 178.254 176.300 -0.294 0.000 1.136 159 R CA 1.600 57.531 56.100 -0.282 0.000 0.959 159 R CB -1.148 28.823 30.300 -0.547 0.000 0.856 159 R HN 0.330 nan 8.270 nan 0.000 0.437 160 E N -0.304 119.786 120.200 -0.184 0.000 2.085 160 E HA -0.179 4.171 4.350 0.000 0.000 0.194 160 E C 2.187 178.801 176.600 0.023 0.000 0.994 160 E CA 1.298 57.674 56.400 -0.040 0.000 0.801 160 E CB -0.038 29.703 29.700 0.070 0.000 0.743 160 E HN 0.249 nan 8.360 nan 0.000 0.453 161 R N 0.538 121.060 120.500 0.037 0.000 2.092 161 R HA -0.120 4.220 4.340 0.000 0.000 0.231 161 R C 1.834 178.093 176.300 -0.068 0.000 1.119 161 R CA 1.236 57.388 56.100 0.087 0.000 0.970 161 R CB -0.112 30.268 30.300 0.134 0.000 0.864 161 R HN 0.191 nan 8.270 nan 0.000 0.440 162 D N 0.841 121.178 120.400 -0.105 0.000 2.116 162 D HA -0.184 4.456 4.640 0.000 0.000 0.193 162 D C 1.849 178.083 176.300 -0.111 0.000 0.998 162 D CA 1.361 55.278 54.000 -0.139 0.000 0.836 162 D CB -0.175 40.551 40.800 -0.123 0.000 0.951 162 D HN 0.124 nan 8.370 nan 0.000 0.449 163 I N 0.399 120.929 120.570 -0.067 0.000 2.202 163 I HA -0.206 3.964 4.170 0.000 0.000 0.242 163 I C 2.360 178.489 176.117 0.019 0.000 1.091 163 I CA 0.458 61.751 61.300 -0.011 0.000 1.368 163 I CB -0.320 37.700 38.000 0.033 0.000 1.058 163 I HN -0.024 nan 8.210 nan 0.000 0.410 164 L N 0.701 121.962 121.223 0.063 0.000 2.043 164 L HA -0.257 4.083 4.340 0.000 0.000 0.212 164 L C 2.389 179.310 176.870 0.085 0.000 1.075 164 L CA 1.947 56.877 54.840 0.150 0.000 0.752 164 L CB -0.644 41.596 42.059 0.302 0.000 0.891 164 L HN 0.141 nan 8.230 nan 0.000 0.432 165 K N -0.814 119.510 120.400 -0.128 0.000 2.026 165 K HA -0.148 4.172 4.320 0.000 0.000 0.208 165 K C 2.058 178.589 176.600 -0.115 0.000 1.048 165 K CA 1.737 57.841 56.287 -0.306 0.000 0.929 165 K CB -0.353 31.794 32.500 -0.589 0.000 0.713 165 K HN 0.351 nan 8.250 nan 0.000 0.439 166 L N 0.866 122.042 121.223 -0.078 0.000 2.141 166 L HA -0.151 4.189 4.340 0.000 0.000 0.209 166 L C 2.284 179.166 176.870 0.019 0.000 1.094 166 L CA 0.508 55.331 54.840 -0.029 0.000 0.763 166 L CB -0.387 41.656 42.059 -0.026 0.000 0.908 166 L HN 0.206 nan 8.230 nan 0.000 0.437 167 I N 0.504 121.101 120.570 0.044 0.000 2.252 167 I HA -0.219 3.951 4.170 0.000 0.000 0.245 167 I C 2.672 178.851 176.117 0.103 0.000 1.102 167 I CA 1.500 62.846 61.300 0.077 0.000 1.385 167 I CB -1.084 36.978 38.000 0.104 0.000 1.064 167 I HN 0.173 nan 8.210 nan 0.000 0.414 168 A N -0.169 122.720 122.820 0.115 0.000 2.209 168 A HA -0.124 4.196 4.320 0.000 0.000 0.212 168 A C 1.835 179.551 177.584 0.220 0.000 1.158 168 A CA 0.688 52.829 52.037 0.172 0.000 0.742 168 A CB -0.459 18.587 19.000 0.076 0.000 0.790 168 A HN 0.549 nan 8.150 nan 0.000 0.472 169 Q N -1.212 118.658 119.800 0.116 0.000 2.204 169 Q HA 0.290 4.630 4.340 0.000 0.000 0.209 169 Q C 0.909 176.951 176.000 0.070 0.000 0.861 169 Q CA 0.174 56.034 55.803 0.095 0.000 0.971 169 Q CB 0.253 29.014 28.738 0.039 0.000 1.095 169 Q HN 0.758 nan 8.270 nan 0.000 0.486 170 G N 1.300 110.148 108.800 0.079 0.000 2.168 170 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 170 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 170 G C 0.060 174.983 174.900 0.038 0.000 0.997 170 G CA 0.032 45.164 45.100 0.054 0.000 0.708 170 G HN 0.311 nan 8.290 nan 0.000 0.520 171 L N 1.715 122.959 121.223 0.036 0.000 2.326 171 L HA 0.403 4.743 4.340 0.000 0.000 0.278 171 L C -0.986 175.900 176.870 0.027 0.000 1.092 171 L CA -1.935 52.921 54.840 0.025 0.000 0.810 171 L CB 0.817 42.886 42.059 0.018 0.000 1.153 171 L HN 0.028 nan 8.230 nan 0.000 0.439 172 P HA 0.157 nan 4.420 nan 0.000 0.276 172 P C -0.196 177.116 177.300 0.020 0.000 1.261 172 P CA -0.534 62.578 63.100 0.021 0.000 0.800 172 P CB 0.863 32.572 31.700 0.016 0.000 1.066 173 N N -0.203 118.508 118.700 0.019 0.000 2.069 173 N HA -0.144 4.596 4.740 0.000 0.000 0.191 173 N C 1.090 176.609 175.510 0.014 0.000 1.031 173 N CA 1.232 54.293 53.050 0.018 0.000 0.852 173 N CB -0.608 37.887 38.487 0.014 0.000 1.018 173 N HN 0.518 nan 8.380 nan 0.000 0.423 177 A N 1.628 124.458 122.820 0.016 0.000 1.877 177 A HA -0.150 4.170 4.320 0.000 0.000 0.216 177 A C 2.157 179.748 177.584 0.011 0.000 1.186 177 A CA 2.078 54.125 52.037 0.018 0.000 0.620 177 A CB -0.528 18.480 19.000 0.014 0.000 0.822 177 A HN 0.363 nan 8.150 nan 0.000 0.443 178 R N -1.311 119.194 120.500 0.007 0.000 2.096 178 R HA -0.104 4.236 4.340 0.000 0.000 0.235 178 R C 2.417 178.718 176.300 0.002 0.000 1.127 178 R CA 1.556 57.659 56.100 0.004 0.000 0.968 178 R CB -0.231 30.071 30.300 0.003 0.000 0.861 178 R HN 0.416 nan 8.270 nan 0.000 0.440 179 R N 0.769 121.269 120.500 0.000 0.000 2.092 179 R HA 0.002 4.342 4.340 0.000 0.000 0.231 179 R C 1.556 177.852 176.300 -0.007 0.000 1.119 179 R CA 1.314 57.411 56.100 -0.005 0.000 0.970 179 R CB -0.124 30.170 30.300 -0.009 0.000 0.864 179 R HN 0.194 nan 8.270 nan 0.000 0.440 180 L N -0.256 120.966 121.223 -0.001 0.000 2.592 180 L HA 0.148 4.488 4.340 0.000 0.000 0.227 180 L C 0.057 176.932 176.870 0.007 0.000 1.127 180 L CA 0.153 54.994 54.840 0.000 0.000 0.884 180 L CB -0.042 42.021 42.059 0.006 0.000 1.065 180 L HN 0.243 nan 8.230 nan 0.000 0.457 181 D N 1.472 121.877 120.400 0.007 0.000 2.723 181 D HA -0.202 4.438 4.640 0.000 0.000 0.236 181 D C -0.261 176.048 176.300 0.015 0.000 1.138 181 D CA 0.803 54.808 54.000 0.008 0.000 0.676 181 D CB -0.837 39.966 40.800 0.005 0.000 1.069 181 D HN 0.520 nan 8.370 nan 0.000 0.430 182 I N -4.276 116.306 120.570 0.020 0.000 3.145 182 I HA 0.653 4.823 4.170 0.000 0.000 0.313 182 I C 0.686 176.814 176.117 0.018 0.000 1.122 182 I CA -0.676 60.639 61.300 0.026 0.000 0.987 182 I CB 1.898 39.928 38.000 0.050 0.000 1.236 182 I HN 0.002 nan 8.210 nan 0.000 0.453 183 T N -1.751 112.809 114.554 0.011 0.000 2.828 183 T HA 0.164 4.514 4.350 0.000 0.000 0.290 183 T C 0.794 175.495 174.700 0.001 0.000 1.019 183 T CA 0.020 62.121 62.100 0.002 0.000 1.031 183 T CB 1.563 70.427 68.868 -0.006 0.000 1.001 183 T HN 0.910 nan 8.240 nan 0.000 0.531 184 E N 0.688 120.887 120.200 -0.002 0.000 2.110 184 E HA -0.150 4.200 4.350 0.000 0.000 0.193 184 E C 2.171 178.760 176.600 -0.017 0.000 0.988 184 E CA 1.278 57.676 56.400 -0.003 0.000 0.804 184 E CB -0.270 29.428 29.700 -0.003 0.000 0.745 184 E HN 0.748 nan 8.360 nan 0.000 0.458 185 S N 0.084 115.769 115.700 -0.026 0.000 2.365 185 S HA -0.192 4.278 4.470 0.000 0.000 0.225 185 S C 2.035 176.588 174.600 -0.078 0.000 1.039 185 S CA 1.827 59.999 58.200 -0.045 0.000 1.033 185 S CB -0.571 62.605 63.200 -0.040 0.000 0.887 185 S HN 0.377 nan 8.310 nan 0.000 0.447 186 T N 1.951 116.460 114.554 -0.075 0.000 2.821 186 T HA -0.029 4.321 4.350 0.000 0.000 0.267 186 T C 1.939 176.551 174.700 -0.147 0.000 1.046 186 T CA 1.066 63.083 62.100 -0.139 0.000 1.139 186 T CB -0.411 68.414 68.868 -0.071 0.000 0.871 186 T HN 0.192 nan 8.240 nan 0.000 0.454 187 V N 1.484 121.388 119.914 -0.016 0.000 2.295 187 V HA -0.195 3.925 4.120 0.000 0.000 0.246 187 V C 2.464 178.559 176.094 0.002 0.000 1.049 187 V CA 1.613 63.946 62.300 0.056 0.000 1.024 187 V CB -0.486 31.367 31.823 0.049 0.000 0.648 187 V HN 0.458 nan 8.190 nan 0.000 0.447 188 K N -0.322 120.051 120.400 -0.044 0.000 2.103 188 K HA -0.157 4.163 4.320 0.000 0.000 0.207 188 K C 2.012 178.535 176.600 -0.128 0.000 1.048 188 K CA 1.470 57.721 56.287 -0.060 0.000 0.930 188 K CB -0.376 32.090 32.500 -0.056 0.000 0.716 188 K HN 0.364 nan 8.250 nan 0.000 0.444 189 V N 0.973 120.751 119.914 -0.226 0.000 2.261 189 V HA -0.257 3.863 4.120 0.000 0.000 0.246 189 V C 2.145 177.951 176.094 -0.481 0.000 1.047 189 V CA 1.731 63.781 62.300 -0.417 0.000 1.015 189 V CB -0.637 30.913 31.823 -0.456 0.000 0.642 189 V HN 0.356 nan 8.190 nan 0.000 0.446 190 H N -0.360 118.601 119.070 -0.182 0.000 2.387 190 H HA -0.091 4.465 4.556 0.000 0.000 0.299 190 H C 2.422 177.732 175.328 -0.030 0.000 1.090 190 H CA 1.730 57.739 56.048 -0.066 0.000 1.332 190 H CB -0.496 29.267 29.762 0.003 0.000 1.386 190 H HN 0.290 nan 8.280 nan 0.000 0.516 191 V N 1.876 121.838 119.914 0.080 0.000 2.295 191 V HA -0.285 3.835 4.120 0.000 0.000 0.246 191 V C 2.593 178.712 176.094 0.041 0.000 1.049 191 V CA 2.388 64.726 62.300 0.063 0.000 1.024 191 V CB -0.423 31.424 31.823 0.039 0.000 0.648 191 V HN 0.536 nan 8.190 nan 0.000 0.447 192 K N -0.552 119.834 120.400 -0.023 0.000 2.148 192 K HA -0.139 4.181 4.320 0.000 0.000 0.204 192 K C 1.099 177.751 176.600 0.087 0.000 1.050 192 K CA 0.951 57.238 56.287 0.001 0.000 0.942 192 K CB -0.458 32.019 32.500 -0.038 0.000 0.724 192 K HN 0.585 nan 8.250 nan 0.000 0.446 196 K N 1.867 122.286 120.400 0.033 0.000 2.057 196 K HA -0.039 4.281 4.320 0.000 0.000 0.206 196 K C 0.801 177.398 176.600 -0.006 0.000 1.050 196 K CA 1.025 57.322 56.287 0.017 0.000 0.935 196 K CB 0.254 32.781 32.500 0.045 0.000 0.715 196 K HN 0.110 nan 8.250 nan 0.000 0.439 200 L N 0.958 122.094 121.223 -0.145 0.000 2.334 200 L HA 0.404 4.744 4.340 0.000 0.000 0.275 200 L C 1.194 178.033 176.870 -0.052 0.000 1.036 200 L CA -0.646 54.124 54.840 -0.117 0.000 0.807 200 L CB 1.259 43.248 42.059 -0.116 0.000 1.231 200 L HN 0.041 nan 8.230 nan 0.000 0.438 201 K N 0.527 120.907 120.400 -0.033 0.000 2.361 201 K HA 0.086 4.406 4.320 0.000 0.000 0.196 201 K C 0.245 176.846 176.600 0.003 0.000 1.039 201 K CA 0.339 56.618 56.287 -0.014 0.000 1.001 201 K CB 0.336 32.829 32.500 -0.011 0.000 0.795 201 K HN 0.727 nan 8.250 nan 0.000 0.495 202 S N -0.791 114.916 115.700 0.013 0.000 2.615 202 S HA 0.175 4.645 4.470 0.000 0.000 0.268 202 S C 0.414 175.043 174.600 0.049 0.000 1.146 202 S CA -1.118 57.098 58.200 0.028 0.000 0.818 202 S CB 1.337 64.552 63.200 0.026 0.000 1.111 202 S HN 0.225 nan 8.310 nan 0.000 0.465 203 R N 0.343 120.876 120.500 0.055 0.000 2.152 203 R HA -0.002 4.338 4.340 0.000 0.000 0.232 203 R C 1.311 177.666 176.300 0.093 0.000 1.117 203 R CA 1.634 57.781 56.100 0.078 0.000 0.981 203 R CB -1.157 29.183 30.300 0.066 0.000 0.870 203 R HN 0.414 nan 8.270 nan 0.000 0.451 204 V N 1.969 121.928 119.914 0.074 0.000 2.307 204 V HA -0.181 3.939 4.120 0.000 0.000 0.245 204 V C 2.297 178.453 176.094 0.103 0.000 1.045 204 V CA 1.977 64.325 62.300 0.080 0.000 1.024 204 V CB -0.543 31.314 31.823 0.055 0.000 0.651 204 V HN 0.353 nan 8.190 nan 0.000 0.449 205 E N 0.569 120.821 120.200 0.088 0.000 2.085 205 E HA -0.248 4.102 4.350 0.000 0.000 0.194 205 E C 2.318 179.022 176.600 0.174 0.000 0.994 205 E CA 1.457 57.916 56.400 0.099 0.000 0.801 205 E CB -0.327 29.400 29.700 0.044 0.000 0.743 205 E HN 0.602 nan 8.360 nan 0.000 0.453 206 A N 1.311 124.238 122.820 0.178 0.000 1.972 206 A HA -0.063 4.257 4.320 0.000 0.000 0.219 206 A C 2.335 180.119 177.584 0.333 0.000 1.169 206 A CA 1.582 53.798 52.037 0.299 0.000 0.635 206 A CB -0.378 18.762 19.000 0.234 0.000 0.810 206 A HN 0.289 nan 8.150 nan 0.000 0.446 207 A N -0.669 122.294 122.820 0.240 0.000 1.897 207 A HA 0.093 4.413 4.320 0.000 0.000 0.215 207 A C 2.157 179.922 177.584 0.302 0.000 1.181 207 A CA 1.525 53.712 52.037 0.251 0.000 0.620 207 A CB -0.755 18.364 19.000 0.199 0.000 0.821 207 A HN 0.354 nan 8.150 nan 0.000 0.443 208 V N -1.729 118.327 119.914 0.238 0.000 2.515 208 V HA -0.221 3.899 4.120 0.000 0.000 0.250 208 V C 2.152 178.394 176.094 0.247 0.000 1.058 208 V CA 1.709 64.137 62.300 0.212 0.000 1.064 208 V CB -0.917 30.993 31.823 0.145 0.000 0.675 208 V HN 0.864 nan 8.190 nan 0.000 0.461 209 W N 0.966 122.304 121.300 0.064 0.000 2.353 209 W HA -0.186 4.475 4.660 0.000 0.000 0.319 209 W C 2.293 178.809 176.519 -0.004 0.000 1.207 209 W CA 1.989 59.348 57.345 0.023 0.000 1.291 209 W CB -0.914 28.550 29.460 0.006 0.000 1.159 209 W HN 0.042 nan 8.180 nan 0.000 0.478 210 V N 1.091 120.855 119.914 -0.249 0.000 2.370 210 V HA -0.397 3.723 4.120 0.000 0.000 0.252 210 V C 2.588 178.423 176.094 -0.433 0.000 1.068 210 V CA 2.422 64.379 62.300 -0.573 0.000 1.061 210 V CB -1.199 30.442 31.823 -0.303 0.000 0.656 210 V HN 0.316 nan 8.190 nan 0.000 0.455 211 H N -0.450 118.554 119.070 -0.110 0.000 2.372 211 H HA -0.040 4.516 4.556 0.000 0.000 0.301 211 H C 2.453 177.740 175.328 -0.069 0.000 1.065 211 H CA 1.624 57.634 56.048 -0.063 0.000 1.364 211 H CB 0.051 29.809 29.762 -0.008 0.000 1.406 211 H HN 0.550 nan 8.280 nan 0.000 0.521 212 Q N 0.413 120.252 119.800 0.064 0.000 2.123 212 Q HA -0.106 4.234 4.340 0.000 0.000 0.199 212 Q C 1.425 177.406 176.000 -0.031 0.000 0.966 212 Q CA 0.823 56.648 55.803 0.038 0.000 0.845 212 Q CB 0.164 28.950 28.738 0.079 0.000 0.907 212 Q HN 0.192 nan 8.270 nan 0.000 0.439 213 E N 0.347 120.470 120.200 -0.128 0.000 2.463 213 E HA 0.022 4.372 4.350 0.000 0.000 0.191 213 E C -0.385 176.071 176.600 -0.241 0.000 1.083 213 E CA -0.052 56.235 56.400 -0.187 0.000 0.872 213 E CB -0.009 29.497 29.700 -0.324 0.000 0.966 213 E HN 0.095 nan 8.360 nan 0.000 0.491 214 R N -0.092 120.290 120.500 -0.197 0.000 3.610 214 R HA -0.226 4.114 4.340 0.000 0.000 0.274 214 R C -0.276 175.867 176.300 -0.262 0.000 1.123 214 R CA 0.571 56.565 56.100 -0.177 0.000 0.747 214 R CB -2.530 27.708 30.300 -0.103 0.000 1.149 214 R HN 0.321 nan 8.270 nan 0.000 0.471 215 I N 0.983 121.284 120.570 -0.448 0.000 2.779 215 I HA 0.084 4.254 4.170 0.000 0.000 0.285 215 I C 1.057 176.896 176.117 -0.462 0.000 1.134 215 I CA 0.109 61.027 61.300 -0.636 0.000 1.398 215 I CB 0.094 37.418 38.000 -1.126 0.000 1.404 215 I HN -0.062 nan 8.210 nan 0.000 0.587 216 F N 0.000 119.831 119.950 -0.199 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 57.908 58.000 -0.154 0.000 1.383 216 F CB 0.000 38.895 39.000 -0.174 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574