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_F 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 0.000 176.320 176.300 0.033 0.000 0.893 151 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 151 R CB 0.000 30.149 30.300 -0.252 0.000 0.687 152 D N 2.146 122.574 120.400 0.046 0.000 2.492 152 D HA 0.151 4.791 4.640 0.000 0.000 0.248 152 D C 0.325 176.718 176.300 0.155 0.000 1.101 152 D CA -0.600 53.469 54.000 0.115 0.000 0.840 152 D CB 2.344 43.179 40.800 0.059 0.000 1.209 152 D HN 0.122 nan 8.370 nan 0.000 0.524 153 V N 4.398 124.445 119.914 0.222 0.000 2.970 153 V HA -0.080 4.040 4.120 0.000 0.000 0.260 153 V C 1.059 177.228 176.094 0.125 0.000 1.100 153 V CA 1.288 63.716 62.300 0.213 0.000 1.122 153 V CB -0.541 31.331 31.823 0.083 0.000 0.721 153 V HN 0.556 nan 8.190 nan 0.000 0.483 154 N N -0.037 118.714 118.700 0.085 0.000 2.457 154 N HA -0.149 4.591 4.740 0.000 0.000 0.180 154 N C 1.683 177.227 175.510 0.057 0.000 1.050 154 N CA 1.043 54.131 53.050 0.064 0.000 0.906 154 N CB -0.137 38.377 38.487 0.044 0.000 0.968 154 N HN 0.658 nan 8.380 nan 0.000 0.445 155 Q N 0.548 120.383 119.800 0.058 0.000 2.297 155 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 155 Q C 0.327 176.355 176.000 0.048 0.000 0.962 155 Q CA 0.316 56.143 55.803 0.041 0.000 0.879 155 Q CB 0.214 28.970 28.738 0.029 0.000 0.947 155 Q HN 0.306 nan 8.270 nan 0.000 0.462 156 L N 1.111 122.379 121.223 0.074 0.000 2.466 156 L HA 0.167 4.507 4.340 0.000 0.000 0.257 156 L C 0.855 177.766 176.870 0.067 0.000 1.189 156 L CA -0.403 54.487 54.840 0.083 0.000 0.813 156 L CB 0.679 42.812 42.059 0.124 0.000 1.118 156 L HN 0.132 nan 8.230 nan 0.000 0.471 157 T N -2.472 112.120 114.554 0.063 0.000 2.847 157 T HA 0.265 4.615 4.350 0.000 0.000 0.279 157 T C -1.991 172.727 174.700 0.029 0.000 0.984 157 T CA -1.663 60.464 62.100 0.045 0.000 0.988 157 T CB 1.371 70.271 68.868 0.053 0.000 1.040 157 T HN 0.314 nan 8.240 nan 0.000 0.528 158 P HA -0.047 nan 4.420 nan 0.000 0.214 158 P C 1.746 179.013 177.300 -0.055 0.000 1.163 158 P CA 0.709 63.803 63.100 -0.010 0.000 0.883 158 P CB 0.045 31.738 31.700 -0.011 0.000 0.788 159 R N 0.491 120.928 120.500 -0.104 0.000 2.096 159 R HA -0.137 4.204 4.340 0.000 0.000 0.235 159 R C 2.058 178.182 176.300 -0.293 0.000 1.127 159 R CA 1.689 57.636 56.100 -0.255 0.000 0.968 159 R CB -1.178 28.873 30.300 -0.416 0.000 0.861 159 R HN 0.251 nan 8.270 nan 0.000 0.440 160 E N -0.671 119.435 120.200 -0.158 0.000 2.110 160 E HA -0.158 4.192 4.350 0.000 0.000 0.193 160 E C 2.108 178.726 176.600 0.030 0.000 0.988 160 E CA 1.002 57.385 56.400 -0.027 0.000 0.804 160 E CB -0.065 29.688 29.700 0.089 0.000 0.745 160 E HN 0.272 nan 8.360 nan 0.000 0.458 161 R N 0.649 121.172 120.500 0.038 0.000 2.115 161 R HA -0.109 4.231 4.340 0.000 0.000 0.226 161 R C 1.702 177.985 176.300 -0.029 0.000 1.100 161 R CA 1.113 57.268 56.100 0.093 0.000 0.980 161 R CB -0.019 30.353 30.300 0.120 0.000 0.875 161 R HN 0.139 nan 8.270 nan 0.000 0.445 162 D N 0.721 121.071 120.400 -0.084 0.000 2.104 162 D HA -0.164 4.476 4.640 0.000 0.000 0.194 162 D C 1.841 178.088 176.300 -0.089 0.000 0.994 162 D CA 1.045 54.974 54.000 -0.120 0.000 0.830 162 D CB -0.060 40.668 40.800 -0.120 0.000 0.959 162 D HN 0.090 nan 8.370 nan 0.000 0.452 163 I N 0.503 121.040 120.570 -0.056 0.000 2.252 163 I HA -0.175 3.995 4.170 0.000 0.000 0.245 163 I C 2.456 178.598 176.117 0.042 0.000 1.102 163 I CA 0.576 61.876 61.300 -0.000 0.000 1.385 163 I CB -1.029 36.992 38.000 0.035 0.000 1.064 163 I HN 0.061 nan 8.210 nan 0.000 0.414 164 L N 1.212 122.487 121.223 0.086 0.000 2.046 164 L HA -0.171 4.169 4.340 0.000 0.000 0.208 164 L C 2.458 179.405 176.870 0.127 0.000 1.077 164 L CA 1.852 56.791 54.840 0.164 0.000 0.747 164 L CB -0.624 41.607 42.059 0.286 0.000 0.896 164 L HN 0.091 nan 8.230 nan 0.000 0.432 165 K N -0.596 119.792 120.400 -0.021 0.000 2.032 165 K HA -0.149 4.171 4.320 0.000 0.000 0.209 165 K C 2.048 178.600 176.600 -0.080 0.000 1.048 165 K CA 1.786 57.951 56.287 -0.203 0.000 0.927 165 K CB -0.371 31.829 32.500 -0.500 0.000 0.712 165 K HN 0.362 nan 8.250 nan 0.000 0.441 166 L N 0.695 121.886 121.223 -0.052 0.000 2.141 166 L HA -0.131 4.209 4.340 0.000 0.000 0.209 166 L C 2.325 179.210 176.870 0.026 0.000 1.094 166 L CA 0.888 55.718 54.840 -0.017 0.000 0.763 166 L CB -0.380 41.669 42.059 -0.016 0.000 0.908 166 L HN 0.191 nan 8.230 nan 0.000 0.437 167 I N 0.170 120.771 120.570 0.051 0.000 2.252 167 I HA -0.225 3.945 4.170 0.000 0.000 0.245 167 I C 2.694 178.874 176.117 0.104 0.000 1.102 167 I CA 1.050 62.397 61.300 0.079 0.000 1.385 167 I CB -0.310 37.749 38.000 0.100 0.000 1.064 167 I HN 0.176 nan 8.210 nan 0.000 0.414 168 A N -0.253 122.634 122.820 0.111 0.000 2.121 168 A HA -0.183 4.137 4.320 0.000 0.000 0.218 168 A C 2.016 179.732 177.584 0.219 0.000 1.154 168 A CA 1.152 53.279 52.037 0.150 0.000 0.679 168 A CB -0.411 18.610 19.000 0.035 0.000 0.795 168 A HN 0.491 nan 8.150 nan 0.000 0.458 169 Q N -1.460 118.411 119.800 0.119 0.000 2.280 169 Q HA 0.296 4.636 4.340 0.000 0.000 0.202 169 Q C 0.932 176.977 176.000 0.075 0.000 0.903 169 Q CA 0.279 56.142 55.803 0.099 0.000 0.948 169 Q CB 0.181 28.945 28.738 0.043 0.000 1.058 169 Q HN 0.797 nan 8.270 nan 0.000 0.493 170 G N 0.912 109.762 108.800 0.083 0.000 2.160 170 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 170 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 170 G C -0.059 174.865 174.900 0.041 0.000 1.008 170 G CA -0.089 45.045 45.100 0.058 0.000 0.724 170 G HN 0.284 nan 8.290 nan 0.000 0.514 171 L N 1.626 122.873 121.223 0.039 0.000 2.350 171 L HA 0.454 4.794 4.340 0.000 0.000 0.275 171 L C -1.038 175.850 176.870 0.030 0.000 1.099 171 L CA -1.987 52.869 54.840 0.028 0.000 0.808 171 L CB 1.023 43.094 42.059 0.021 0.000 1.149 171 L HN 0.032 nan 8.230 nan 0.000 0.442 172 P HA 0.188 nan 4.420 nan 0.000 0.276 172 P C -0.283 177.031 177.300 0.023 0.000 1.261 172 P CA -0.557 62.557 63.100 0.024 0.000 0.800 172 P CB 0.894 32.605 31.700 0.018 0.000 1.066 173 N N -0.140 118.574 118.700 0.023 0.000 2.061 173 N HA -0.151 4.589 4.740 0.000 0.000 0.193 173 N C 1.062 176.582 175.510 0.018 0.000 1.030 173 N CA 1.261 54.324 53.050 0.023 0.000 0.856 173 N CB -0.637 37.862 38.487 0.019 0.000 1.023 173 N HN 0.509 nan 8.380 nan 0.000 0.424 177 A N 1.537 124.369 122.820 0.020 0.000 1.902 177 A HA -0.131 4.189 4.320 0.000 0.000 0.217 177 A C 2.135 179.727 177.584 0.014 0.000 1.181 177 A CA 1.921 53.971 52.037 0.022 0.000 0.623 177 A CB -0.481 18.531 19.000 0.019 0.000 0.818 177 A HN 0.379 nan 8.150 nan 0.000 0.443 178 R N -1.386 119.119 120.500 0.009 0.000 2.115 178 R HA -0.038 4.302 4.340 0.000 0.000 0.226 178 R C 2.358 178.660 176.300 0.002 0.000 1.100 178 R CA 1.326 57.429 56.100 0.006 0.000 0.980 178 R CB -0.182 30.121 30.300 0.004 0.000 0.875 178 R HN 0.414 nan 8.270 nan 0.000 0.445 179 R N 0.375 120.876 120.500 0.001 0.000 2.090 179 R HA -0.017 4.323 4.340 0.000 0.000 0.228 179 R C 1.151 177.447 176.300 -0.007 0.000 1.110 179 R CA 1.171 57.268 56.100 -0.005 0.000 0.973 179 R CB -0.064 30.231 30.300 -0.009 0.000 0.869 179 R HN 0.067 nan 8.270 nan 0.000 0.440 180 L N 0.500 121.722 121.223 -0.002 0.000 2.607 180 L HA 0.181 4.521 4.340 0.000 0.000 0.228 180 L C -0.205 176.669 176.870 0.007 0.000 1.123 180 L CA 0.583 55.422 54.840 -0.001 0.000 0.890 180 L CB -0.346 41.714 42.059 0.002 0.000 1.103 180 L HN 0.253 nan 8.230 nan 0.000 0.468 181 D N 0.573 120.977 120.400 0.008 0.000 2.705 181 D HA -0.214 4.426 4.640 0.000 0.000 0.240 181 D C -0.201 176.109 176.300 0.017 0.000 1.137 181 D CA 1.000 55.006 54.000 0.009 0.000 0.677 181 D CB -0.718 40.086 40.800 0.006 0.000 1.049 181 D HN 0.469 nan 8.370 nan 0.000 0.427 182 I N -4.218 116.366 120.570 0.022 0.000 3.191 182 I HA 0.647 4.818 4.170 0.000 0.000 0.313 182 I C 0.510 176.640 176.117 0.023 0.000 1.193 182 I CA -0.751 60.567 61.300 0.030 0.000 0.968 182 I CB 1.902 39.934 38.000 0.055 0.000 1.262 182 I HN 0.010 nan 8.210 nan 0.000 0.456 183 T N -1.857 112.707 114.554 0.017 0.000 2.849 183 T HA 0.223 4.573 4.350 0.000 0.000 0.284 183 T C 0.773 175.478 174.700 0.008 0.000 1.004 183 T CA 0.078 62.183 62.100 0.008 0.000 1.021 183 T CB 1.683 70.550 68.868 -0.001 0.000 1.013 183 T HN 0.908 nan 8.240 nan 0.000 0.527 184 E N 0.621 120.823 120.200 0.003 0.000 2.077 184 E HA -0.143 4.207 4.350 0.000 0.000 0.193 184 E C 2.228 178.821 176.600 -0.011 0.000 0.989 184 E CA 1.317 57.719 56.400 0.002 0.000 0.800 184 E CB -0.296 29.404 29.700 0.000 0.000 0.746 184 E HN 0.735 nan 8.360 nan 0.000 0.452 185 S N -0.039 115.648 115.700 -0.021 0.000 2.372 185 S HA -0.202 4.269 4.470 0.000 0.000 0.227 185 S C 2.022 176.579 174.600 -0.071 0.000 1.044 185 S CA 1.816 59.992 58.200 -0.041 0.000 1.050 185 S CB -0.536 62.642 63.200 -0.037 0.000 0.901 185 S HN 0.382 nan 8.310 nan 0.000 0.447 186 T N 1.818 116.334 114.554 -0.064 0.000 2.821 186 T HA -0.009 4.341 4.350 0.000 0.000 0.267 186 T C 1.936 176.572 174.700 -0.106 0.000 1.046 186 T CA 0.989 63.017 62.100 -0.120 0.000 1.139 186 T CB -0.344 68.493 68.868 -0.051 0.000 0.871 186 T HN 0.199 nan 8.240 nan 0.000 0.454 187 V N 1.576 121.498 119.914 0.015 0.000 2.295 187 V HA -0.199 3.921 4.120 0.000 0.000 0.246 187 V C 2.450 178.560 176.094 0.025 0.000 1.049 187 V CA 1.616 63.967 62.300 0.084 0.000 1.024 187 V CB -0.505 31.355 31.823 0.062 0.000 0.648 187 V HN 0.450 nan 8.190 nan 0.000 0.447 188 K N -0.232 120.153 120.400 -0.026 0.000 2.074 188 K HA -0.175 4.145 4.320 0.000 0.000 0.209 188 K C 2.048 178.579 176.600 -0.115 0.000 1.048 188 K CA 1.575 57.833 56.287 -0.048 0.000 0.926 188 K CB -0.492 31.978 32.500 -0.049 0.000 0.713 188 K HN 0.339 nan 8.250 nan 0.000 0.444 189 V N 1.187 120.976 119.914 -0.210 0.000 2.255 189 V HA -0.282 3.838 4.120 0.000 0.000 0.247 189 V C 2.212 178.051 176.094 -0.425 0.000 1.051 189 V CA 1.827 63.888 62.300 -0.399 0.000 1.018 189 V CB -0.632 30.924 31.823 -0.446 0.000 0.641 189 V HN 0.370 nan 8.190 nan 0.000 0.445 190 H N -0.468 118.522 119.070 -0.133 0.000 2.352 190 H HA -0.105 4.451 4.556 0.000 0.000 0.299 190 H C 2.419 177.748 175.328 0.002 0.000 1.097 190 H CA 1.839 57.874 56.048 -0.021 0.000 1.311 190 H CB -0.563 29.212 29.762 0.022 0.000 1.377 190 H HN 0.299 nan 8.280 nan 0.000 0.504 191 V N 1.874 121.853 119.914 0.109 0.000 2.287 191 V HA -0.279 3.841 4.120 0.000 0.000 0.248 191 V C 2.636 178.764 176.094 0.056 0.000 1.053 191 V CA 2.330 64.679 62.300 0.082 0.000 1.027 191 V CB -0.484 31.371 31.823 0.053 0.000 0.646 191 V HN 0.497 nan 8.190 nan 0.000 0.447 192 K N -0.383 120.012 120.400 -0.008 0.000 2.148 192 K HA -0.156 4.164 4.320 0.000 0.000 0.204 192 K C 1.078 177.728 176.600 0.082 0.000 1.050 192 K CA 1.016 57.303 56.287 0.001 0.000 0.942 192 K CB -0.380 32.088 32.500 -0.052 0.000 0.724 192 K HN 0.605 nan 8.250 nan 0.000 0.446 196 K N 0.973 121.394 120.400 0.036 0.000 2.031 196 K HA -0.012 4.308 4.320 0.000 0.000 0.205 196 K C 0.693 177.288 176.600 -0.008 0.000 1.049 196 K CA 0.815 57.113 56.287 0.018 0.000 0.939 196 K CB 0.239 32.768 32.500 0.047 0.000 0.717 196 K HN 0.117 nan 8.250 nan 0.000 0.438 200 L N 1.023 122.170 121.223 -0.128 0.000 2.334 200 L HA 0.432 4.772 4.340 0.000 0.000 0.275 200 L C 1.534 178.380 176.870 -0.040 0.000 1.036 200 L CA -0.083 54.700 54.840 -0.095 0.000 0.807 200 L CB 1.344 43.353 42.059 -0.083 0.000 1.231 200 L HN 0.007 nan 8.230 nan 0.000 0.438 201 K N 0.370 120.756 120.400 -0.023 0.000 2.186 201 K HA 0.098 4.418 4.320 0.000 0.000 0.202 201 K C 0.255 176.860 176.600 0.008 0.000 1.052 201 K CA 0.672 56.955 56.287 -0.007 0.000 0.965 201 K CB 0.277 32.774 32.500 -0.005 0.000 0.746 201 K HN 0.730 nan 8.250 nan 0.000 0.457 202 S N -0.880 114.832 115.700 0.020 0.000 2.615 202 S HA 0.215 4.685 4.470 0.000 0.000 0.269 202 S C 0.457 175.090 174.600 0.054 0.000 1.161 202 S CA -1.097 57.123 58.200 0.033 0.000 0.817 202 S CB 1.614 64.832 63.200 0.031 0.000 1.131 202 S HN 0.242 nan 8.310 nan 0.000 0.467 203 R N 0.294 120.829 120.500 0.059 0.000 2.152 203 R HA -0.010 4.330 4.340 0.000 0.000 0.232 203 R C 1.181 177.538 176.300 0.095 0.000 1.117 203 R CA 1.630 57.779 56.100 0.081 0.000 0.981 203 R CB -1.096 29.245 30.300 0.070 0.000 0.870 203 R HN 0.418 nan 8.270 nan 0.000 0.451 204 V N 1.959 121.920 119.914 0.078 0.000 2.379 204 V HA -0.164 3.956 4.120 0.000 0.000 0.245 204 V C 2.259 178.418 176.094 0.108 0.000 1.044 204 V CA 1.911 64.261 62.300 0.085 0.000 1.036 204 V CB -0.467 31.392 31.823 0.060 0.000 0.664 204 V HN 0.363 nan 8.190 nan 0.000 0.453 205 E N 0.704 120.961 120.200 0.095 0.000 2.085 205 E HA -0.250 4.100 4.350 0.000 0.000 0.194 205 E C 2.345 179.058 176.600 0.188 0.000 0.994 205 E CA 1.462 57.927 56.400 0.110 0.000 0.801 205 E CB -0.341 29.394 29.700 0.058 0.000 0.743 205 E HN 0.600 nan 8.360 nan 0.000 0.453 206 A N 1.590 124.522 122.820 0.187 0.000 1.902 206 A HA -0.115 4.205 4.320 0.000 0.000 0.217 206 A C 2.408 180.173 177.584 0.302 0.000 1.181 206 A CA 1.763 53.978 52.037 0.297 0.000 0.623 206 A CB -0.550 18.588 19.000 0.230 0.000 0.818 206 A HN 0.295 nan 8.150 nan 0.000 0.443 207 A N -0.616 122.334 122.820 0.217 0.000 1.873 207 A HA 0.035 4.355 4.320 0.000 0.000 0.215 207 A C 2.220 179.968 177.584 0.273 0.000 1.186 207 A CA 1.738 53.907 52.037 0.221 0.000 0.616 207 A CB -0.893 18.219 19.000 0.187 0.000 0.823 207 A HN 0.396 nan 8.150 nan 0.000 0.442 208 V N -1.765 118.285 119.914 0.227 0.000 2.358 208 V HA -0.237 3.883 4.120 0.000 0.000 0.246 208 V C 2.203 178.429 176.094 0.221 0.000 1.047 208 V CA 1.784 64.207 62.300 0.206 0.000 1.035 208 V CB -1.056 30.855 31.823 0.147 0.000 0.658 208 V HN 0.875 nan 8.190 nan 0.000 0.452 209 W N 1.046 122.375 121.300 0.049 0.000 2.333 209 W HA -0.223 4.437 4.660 0.000 0.000 0.316 209 W C 2.287 178.789 176.519 -0.027 0.000 1.215 209 W CA 2.078 59.427 57.345 0.007 0.000 1.278 209 W CB -0.937 28.517 29.460 -0.010 0.000 1.154 209 W HN 0.056 nan 8.180 nan 0.000 0.486 210 V N 0.908 120.619 119.914 -0.339 0.000 2.380 210 V HA -0.375 3.745 4.120 0.000 0.000 0.251 210 V C 2.565 178.347 176.094 -0.519 0.000 1.063 210 V CA 2.399 64.300 62.300 -0.664 0.000 1.055 210 V CB -1.095 30.487 31.823 -0.402 0.000 0.657 210 V HN 0.316 nan 8.190 nan 0.000 0.455 211 H N -0.773 118.207 119.070 -0.150 0.000 2.384 211 H HA -0.008 4.548 4.556 0.000 0.000 0.300 211 H C 2.415 177.688 175.328 -0.092 0.000 1.057 211 H CA 1.379 57.372 56.048 -0.090 0.000 1.370 211 H CB 0.098 29.843 29.762 -0.029 0.000 1.417 211 H HN 0.535 nan 8.280 nan 0.000 0.527 212 Q N 0.693 120.515 119.800 0.037 0.000 1.993 212 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 212 Q C 1.667 177.639 176.000 -0.046 0.000 0.984 212 Q CA 1.231 57.047 55.803 0.022 0.000 0.837 212 Q CB 0.081 28.860 28.738 0.069 0.000 0.902 212 Q HN 0.190 nan 8.270 nan 0.000 0.423 213 E N 0.371 120.492 120.200 -0.131 0.000 2.512 213 E HA 0.012 4.362 4.350 0.000 0.000 0.195 213 E C -0.529 175.920 176.600 -0.251 0.000 1.083 213 E CA 0.030 56.328 56.400 -0.171 0.000 0.873 213 E CB -0.139 29.438 29.700 -0.204 0.000 0.897 213 E HN 0.144 nan 8.360 nan 0.000 0.514 214 R N 0.137 120.489 120.500 -0.246 0.000 3.301 214 R HA -0.210 4.130 4.340 0.000 0.000 0.249 214 R C 0.458 176.549 176.300 -0.349 0.000 0.964 214 R CA 0.175 56.134 56.100 -0.234 0.000 0.653 214 R CB -1.485 28.741 30.300 -0.122 0.000 1.043 214 R HN 0.217 nan 8.270 nan 0.000 0.454 215 I N -0.710 119.490 120.570 -0.616 0.000 2.423 215 I HA -0.189 3.981 4.170 0.000 0.000 0.254 215 I C 1.097 176.673 176.117 -0.902 0.000 1.151 215 I CA 1.787 62.553 61.300 -0.891 0.000 1.421 215 I CB -0.680 36.445 38.000 -1.458 0.000 1.079 215 I HN 0.079 nan 8.210 nan 0.000 0.431 216 F N 0.000 119.796 119.950 -0.257 0.000 2.286 216 F HA 0.000 4.527 4.527 0.000 0.000 0.279 216 F CA 0.000 57.891 58.000 -0.181 0.000 1.383 216 F CB 0.000 38.888 39.000 -0.186 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574