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 2fk3_1_E DATA FIRST_RESID 132 DATA SEQUENCE AcKFLHQERM DVcETHLHWH TVAKETcSEK STNLHDYGML LPcGIDKFRG DATA SEQUENCE VEFVccPL 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 132 A HA 0.000 nan 4.320 nan 0.000 0.244 132 A C 0.000 177.565 177.584 -0.032 0.000 1.274 132 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 132 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 133 c N 1.198 119.770 118.600 -0.047 0.000 2.539 133 c HA 0.528 5.027 4.570 -0.118 0.000 0.392 133 c C 0.607 174.687 174.090 -0.016 0.000 1.269 133 c CA -0.429 55.867 56.329 -0.055 0.000 2.250 133 c CB 0.041 42.490 42.510 -0.102 0.000 2.584 133 c HN 0.689 nan 8.230 nan 0.000 0.589 134 K N 1.153 121.543 120.400 -0.017 0.000 2.130 134 K HA 0.438 4.687 4.320 -0.118 0.000 0.268 134 K C -0.926 175.663 176.600 -0.019 0.000 0.983 134 K CA -0.149 56.132 56.287 -0.009 0.000 0.893 134 K CB 1.113 33.593 32.500 -0.032 0.000 1.066 134 K HN 0.595 nan 8.250 nan 0.000 0.450 135 F N 4.507 124.377 119.950 -0.133 0.000 2.388 135 F HA 0.355 4.903 4.527 0.035 0.000 0.358 135 F C -0.969 174.681 175.800 -0.250 0.000 1.122 135 F CA -0.729 57.166 58.000 -0.175 0.000 1.056 135 F CB 0.458 39.388 39.000 -0.116 0.000 1.155 135 F HN 0.273 nan 8.300 nan 0.000 0.461 136 L N 5.265 126.011 121.223 -0.796 0.000 2.322 136 L HA 0.514 4.784 4.340 -0.118 0.000 0.269 136 L C -1.340 175.117 176.870 -0.689 0.000 1.012 136 L CA -1.191 53.221 54.840 -0.715 0.000 0.815 136 L CB 2.124 43.535 42.059 -1.081 0.000 1.295 136 L HN 0.615 nan 8.230 nan 0.000 0.438 137 H N 1.535 120.392 119.070 -0.355 0.000 3.017 137 H HA 0.385 4.849 4.556 -0.152 0.000 0.340 137 H C -1.443 173.852 175.328 -0.055 0.000 1.014 137 H CA -0.340 55.622 56.048 -0.144 0.000 1.341 137 H CB 1.587 31.369 29.762 0.033 0.000 1.739 137 H HN 0.560 nan 8.280 nan 0.000 0.506 138 Q N 4.464 124.020 119.800 -0.407 0.000 2.271 138 Q HA 0.373 4.642 4.340 -0.118 0.000 0.268 138 Q C -1.712 174.053 176.000 -0.391 0.000 1.021 138 Q CA -0.704 54.954 55.803 -0.242 0.000 0.802 138 Q CB 1.752 30.494 28.738 0.006 0.000 1.282 138 Q HN 0.838 nan 8.270 nan 0.000 0.431 139 E N 3.234 123.293 120.200 -0.235 0.000 2.390 139 E HA 0.565 4.844 4.350 -0.118 0.000 0.280 139 E C -1.598 175.003 176.600 0.002 0.000 0.992 139 E CA -1.077 55.211 56.400 -0.185 0.000 0.790 139 E CB 2.253 31.823 29.700 -0.216 0.000 1.248 139 E HN 0.505 nan 8.360 nan 0.000 0.447 140 R N 2.672 123.217 120.500 0.075 0.000 2.512 140 R HA 0.249 4.519 4.340 -0.118 0.000 0.291 140 R C 0.382 176.747 176.300 0.109 0.000 1.097 140 R CA -0.549 55.618 56.100 0.113 0.000 0.940 140 R CB 1.110 31.513 30.300 0.171 0.000 1.198 140 R HN 0.613 nan 8.270 nan 0.000 0.429 141 M N 2.036 121.682 119.600 0.077 0.000 2.296 141 M HA -0.103 4.307 4.480 -0.118 0.000 0.265 141 M C 0.930 177.272 176.300 0.069 0.000 1.064 141 M CA 1.371 56.712 55.300 0.069 0.000 1.109 141 M CB -0.510 32.122 32.600 0.053 0.000 1.396 141 M HN 0.625 nan 8.290 nan 0.000 0.430 142 D N -0.748 119.692 120.400 0.067 0.000 2.349 142 D HA 0.052 4.622 4.640 -0.118 0.000 0.215 142 D C 0.760 177.094 176.300 0.056 0.000 1.016 142 D CA 0.183 54.215 54.000 0.053 0.000 0.870 142 D CB 0.263 41.089 40.800 0.042 0.000 0.917 142 D HN 0.202 nan 8.370 nan 0.000 0.524 143 V N -0.287 119.679 119.914 0.087 0.000 3.019 143 V HA 0.559 4.608 4.120 -0.118 0.000 0.317 143 V C -1.413 174.758 176.094 0.128 0.000 1.094 143 V CA -0.831 61.522 62.300 0.087 0.000 1.000 143 V CB 2.347 34.229 31.823 0.098 0.000 1.060 143 V HN 0.406 nan 8.190 nan 0.000 0.443 144 c N 4.707 123.363 118.600 0.093 0.000 2.705 144 c HA 0.691 5.191 4.570 -0.118 0.000 0.369 144 c C -0.953 173.172 174.090 0.059 0.000 1.069 144 c CA -0.423 55.986 56.329 0.133 0.000 1.260 144 c CB 0.516 43.070 42.510 0.073 0.000 1.764 144 c HN 0.990 nan 8.230 nan 0.000 0.469 145 E N 2.154 122.431 120.200 0.129 0.000 2.320 145 E HA 0.500 4.780 4.350 -0.118 0.000 0.264 145 E C 0.017 176.662 176.600 0.075 0.000 0.923 145 E CA -0.103 56.220 56.400 -0.130 0.000 0.796 145 E CB 2.267 31.545 29.700 -0.703 0.000 1.262 145 E HN 0.837 nan 8.360 nan 0.000 0.428 146 T N -1.948 112.615 114.554 0.014 0.000 2.802 146 T HA 0.001 4.280 4.350 -0.118 0.000 0.305 146 T C 1.204 176.115 174.700 0.353 0.000 1.053 146 T CA 0.030 62.234 62.100 0.174 0.000 1.058 146 T CB 0.586 69.518 68.868 0.108 0.000 0.988 146 T HN 0.624 nan 8.240 nan 0.000 0.539 147 H N 0.660 119.966 119.070 0.394 0.000 2.352 147 H HA -0.072 4.413 4.556 -0.119 0.000 0.299 147 H C 1.849 177.336 175.328 0.264 0.000 1.097 147 H CA 2.045 58.355 56.048 0.437 0.000 1.311 147 H CB -0.237 29.749 29.762 0.374 0.000 1.377 147 H HN 0.469 nan 8.280 nan 0.000 0.504 148 L N -0.031 121.346 121.223 0.256 0.000 2.046 148 L HA -0.131 4.138 4.340 -0.118 0.000 0.208 148 L C 2.338 179.221 176.870 0.023 0.000 1.077 148 L CA 2.437 57.356 54.840 0.132 0.000 0.747 148 L CB -1.210 40.912 42.059 0.105 0.000 0.896 148 L HN 0.463 nan 8.230 nan 0.000 0.432 149 H N -1.587 117.420 119.070 -0.104 0.000 2.289 149 H HA -0.267 4.219 4.556 -0.116 0.000 0.296 149 H C 1.898 177.057 175.328 -0.281 0.000 1.091 149 H CA 2.659 58.547 56.048 -0.267 0.000 1.274 149 H CB -0.667 28.812 29.762 -0.472 0.000 1.364 149 H HN 0.504 nan 8.280 nan 0.000 0.490 150 W N -0.334 120.865 121.300 -0.168 0.000 2.402 150 W HA -0.134 4.467 4.660 -0.097 0.000 0.286 150 W C 2.856 179.108 176.519 -0.444 0.000 1.221 150 W CA 0.892 58.061 57.345 -0.293 0.000 1.257 150 W CB -0.208 29.153 29.460 -0.164 0.000 1.120 150 W HN 0.391 nan 8.180 nan 0.000 0.551 151 H N -0.155 118.734 119.070 -0.302 0.000 2.423 151 H HA -0.106 4.378 4.556 -0.120 0.000 0.297 151 H C 1.704 176.769 175.328 -0.438 0.000 1.075 151 H CA 1.934 57.682 56.048 -0.500 0.000 1.342 151 H CB -0.065 29.414 29.762 -0.472 0.000 1.395 151 H HN -0.020 nan 8.280 nan 0.000 0.530 152 T N 0.514 114.887 114.554 -0.302 0.000 2.777 152 T HA -0.075 4.204 4.350 -0.118 0.000 0.266 152 T C 2.353 176.812 174.700 -0.400 0.000 1.040 152 T CA 1.086 62.997 62.100 -0.314 0.000 1.141 152 T CB -0.355 68.375 68.868 -0.230 0.000 0.868 152 T HN 0.109 nan 8.240 nan 0.000 0.444 153 V N 1.864 121.507 119.914 -0.450 0.000 2.287 153 V HA -0.212 3.837 4.120 -0.118 0.000 0.248 153 V C 2.915 178.699 176.094 -0.517 0.000 1.053 153 V CA 1.851 63.924 62.300 -0.378 0.000 1.027 153 V CB -1.268 30.421 31.823 -0.223 0.000 0.646 153 V HN 0.540 nan 8.190 nan 0.000 0.447 154 A N -0.323 121.993 122.820 -0.840 0.000 1.858 154 A HA -0.287 3.962 4.320 -0.118 0.000 0.216 154 A C 2.364 179.411 177.584 -0.896 0.000 1.190 154 A CA 2.317 53.412 52.037 -1.570 0.000 0.617 154 A CB -0.573 17.477 19.000 -1.584 0.000 0.827 154 A HN 0.514 nan 8.150 nan 0.000 0.443 155 K N -0.227 119.741 120.400 -0.719 0.000 2.032 155 K HA -0.207 4.042 4.320 -0.118 0.000 0.209 155 K C 1.915 178.354 176.600 -0.269 0.000 1.048 155 K CA 1.849 57.859 56.287 -0.461 0.000 0.927 155 K CB -0.213 32.009 32.500 -0.464 0.000 0.712 155 K HN 0.652 nan 8.250 nan 0.000 0.441 156 E N -0.501 119.545 120.200 -0.257 0.000 2.152 156 E HA -0.104 4.175 4.350 -0.118 0.000 0.192 156 E C 1.920 178.462 176.600 -0.097 0.000 0.983 156 E CA 1.355 57.665 56.400 -0.151 0.000 0.818 156 E CB 0.025 29.641 29.700 -0.140 0.000 0.758 156 E HN 0.352 nan 8.360 nan 0.000 0.467 157 T N 0.751 115.240 114.554 -0.108 0.000 2.746 157 T HA -0.168 4.111 4.350 -0.118 0.000 0.267 157 T C 2.127 176.867 174.700 0.067 0.000 1.039 157 T CA 1.049 63.161 62.100 0.022 0.000 1.142 157 T CB -0.381 68.579 68.868 0.153 0.000 0.866 157 T HN 0.294 nan 8.240 nan 0.000 0.444 158 c N 1.214 119.849 118.600 0.058 0.000 2.429 158 c HA -0.036 4.463 4.570 -0.118 0.000 0.277 158 c C 3.233 177.341 174.090 0.029 0.000 1.262 158 c CA 0.688 57.062 56.329 0.075 0.000 1.733 158 c CB -1.230 41.324 42.510 0.073 0.000 2.010 158 c HN 0.509 nan 8.230 nan 0.000 0.483 159 S N 0.059 115.754 115.700 -0.008 0.000 2.368 159 S HA -0.211 4.188 4.470 -0.118 0.000 0.225 159 S C 1.862 176.462 174.600 -0.001 0.000 1.030 159 S CA 1.482 59.677 58.200 -0.009 0.000 0.999 159 S CB -0.473 62.709 63.200 -0.030 0.000 0.844 159 S HN 0.761 nan 8.310 nan 0.000 0.459 160 E N 1.131 121.330 120.200 -0.002 0.000 2.171 160 E HA -0.195 4.084 4.350 -0.118 0.000 0.197 160 E C 0.948 177.556 176.600 0.013 0.000 0.997 160 E CA 1.051 57.454 56.400 0.005 0.000 0.810 160 E CB 0.013 29.718 29.700 0.008 0.000 0.738 160 E HN 0.395 nan 8.360 nan 0.000 0.467 161 K N 0.011 120.424 120.400 0.022 0.000 2.446 161 K HA 0.145 4.395 4.320 -0.118 0.000 0.203 161 K C 0.012 176.625 176.600 0.021 0.000 1.027 161 K CA 0.390 56.691 56.287 0.023 0.000 1.166 161 K CB 0.662 33.181 32.500 0.032 0.000 0.869 161 K HN -0.050 nan 8.250 nan 0.000 0.504 162 S N 0.817 116.527 115.700 0.018 0.000 3.587 162 S HA -0.162 4.237 4.470 -0.118 0.000 0.337 162 S C 0.259 174.873 174.600 0.025 0.000 1.119 162 S CA 1.304 59.514 58.200 0.017 0.000 0.976 162 S CB -1.870 61.338 63.200 0.014 0.000 0.922 162 S HN 0.722 nan 8.310 nan 0.000 0.503 163 T N -1.651 112.922 114.554 0.033 0.000 2.858 163 T HA 0.732 5.011 4.350 -0.118 0.000 0.285 163 T C -0.720 174.017 174.700 0.063 0.000 1.052 163 T CA -0.983 61.146 62.100 0.048 0.000 1.009 163 T CB 1.303 70.200 68.868 0.049 0.000 1.241 163 T HN 0.089 nan 8.240 nan 0.000 0.542 164 N N 0.072 118.834 118.700 0.104 0.000 2.321 164 N HA 0.557 5.226 4.740 -0.118 0.000 0.299 164 N C -1.315 174.323 175.510 0.214 0.000 1.048 164 N CA -0.746 52.382 53.050 0.130 0.000 0.836 164 N CB 1.447 40.023 38.487 0.149 0.000 1.269 164 N HN 0.668 nan 8.380 nan 0.000 0.486 165 L N 3.031 124.330 121.223 0.128 0.000 2.418 165 L HA 0.158 4.427 4.340 -0.118 0.000 0.274 165 L C 0.453 177.450 176.870 0.212 0.000 1.135 165 L CA 0.879 55.808 54.840 0.148 0.000 0.870 165 L CB -0.397 41.640 42.059 -0.036 0.000 1.154 165 L HN 0.689 nan 8.230 nan 0.000 0.462 166 H N 1.861 121.010 119.070 0.130 0.000 4.454 166 H HA 0.194 4.672 4.556 -0.131 0.000 0.151 166 H C -0.541 174.907 175.328 0.200 0.000 1.426 166 H CA -0.495 55.635 56.048 0.137 0.000 1.393 166 H CB 0.338 30.158 29.762 0.096 0.000 1.523 166 H HN 0.547 nan 8.280 nan 0.000 0.420 167 D N 0.065 120.641 120.400 0.294 0.000 2.339 167 D HA 0.122 4.691 4.640 -0.118 0.000 0.245 167 D C -0.946 175.493 176.300 0.232 0.000 1.115 167 D CA 0.143 54.235 54.000 0.152 0.000 0.917 167 D CB 0.381 41.233 40.800 0.087 0.000 1.192 167 D HN 0.262 nan 8.370 nan 0.000 0.428 168 Y N -1.169 119.184 120.300 0.088 0.000 2.609 168 Y HA 0.708 5.172 4.550 -0.145 0.000 0.336 168 Y C -0.502 175.418 175.900 0.033 0.000 1.129 168 Y CA -1.428 56.710 58.100 0.064 0.000 1.040 168 Y CB 1.252 39.731 38.460 0.033 0.000 1.310 168 Y HN 0.380 nan 8.280 nan 0.000 0.460 169 G N 2.537 111.392 108.800 0.092 0.000 2.719 169 G HA2 0.561 4.450 3.960 -0.118 0.000 0.298 169 G HA3 0.561 4.450 3.960 -0.118 0.000 0.298 169 G C -1.510 173.319 174.900 -0.119 0.000 1.411 169 G CA -1.311 43.776 45.100 -0.023 0.000 0.991 169 G HN 0.452 nan 8.290 nan 0.000 0.509 170 M N 1.376 120.789 119.600 -0.312 0.000 2.235 170 M HA 0.415 4.824 4.480 -0.118 0.000 0.351 170 M C -0.198 175.837 176.300 -0.440 0.000 1.178 170 M CA -0.393 54.473 55.300 -0.724 0.000 1.143 170 M CB 0.829 32.228 32.600 -2.001 0.000 1.530 170 M HN 0.243 nan 8.290 nan 0.000 0.461 171 L N 3.461 124.486 121.223 -0.330 0.000 2.322 171 L HA 0.526 4.796 4.340 -0.118 0.000 0.281 171 L C -0.066 176.879 176.870 0.125 0.000 1.014 171 L CA -0.949 53.842 54.840 -0.082 0.000 0.815 171 L CB 1.271 43.227 42.059 -0.171 0.000 1.247 171 L HN 0.617 nan 8.230 nan 0.000 0.421 172 L N 3.221 124.555 121.223 0.185 0.000 3.523 172 L HA -0.121 4.149 4.340 -0.118 0.000 0.668 172 L C -2.217 174.791 176.870 0.231 0.000 1.211 172 L CA -0.685 54.259 54.840 0.174 0.000 1.096 172 L CB -1.240 40.880 42.059 0.101 0.000 1.617 172 L HN 0.478 nan 8.230 nan 0.000 0.873 173 P HA 0.018 nan 4.420 nan 0.000 0.264 173 P C 0.530 177.775 177.300 -0.093 0.000 1.193 173 P CA 0.084 63.131 63.100 -0.088 0.000 0.763 173 P CB 0.817 32.497 31.700 -0.034 0.000 0.810 174 c N 1.773 120.270 118.600 -0.171 0.000 3.359 174 c HA 0.785 5.285 4.570 -0.118 0.000 0.258 174 c C 0.543 174.572 174.090 -0.102 0.000 1.840 174 c CA -0.221 56.063 56.329 -0.076 0.000 1.746 174 c CB -0.250 42.257 42.510 -0.005 0.000 3.306 174 c HN 0.726 nan 8.230 nan 0.000 0.485 175 G N 0.495 109.191 108.800 -0.174 0.000 2.316 175 G HA2 0.404 4.293 3.960 -0.118 0.000 0.296 175 G HA3 0.404 4.293 3.960 -0.118 0.000 0.296 175 G C -1.280 173.514 174.900 -0.175 0.000 1.399 175 G CA -0.955 44.065 45.100 -0.133 0.000 0.833 175 G HN 0.288 nan 8.290 nan 0.000 0.565 176 I N 1.913 122.424 120.570 -0.099 0.000 2.680 176 I HA 0.077 4.177 4.170 -0.118 0.000 0.286 176 I C 0.058 176.135 176.117 -0.068 0.000 1.144 176 I CA 0.353 61.609 61.300 -0.072 0.000 1.370 176 I CB 0.132 38.114 38.000 -0.030 0.000 1.420 176 I HN 0.520 nan 8.210 nan 0.000 0.540 177 D N 4.632 124.982 120.400 -0.083 0.000 2.708 177 D HA -0.188 4.382 4.640 -0.118 0.000 0.236 177 D C -0.135 176.159 176.300 -0.011 0.000 1.146 177 D CA 1.112 55.145 54.000 0.055 0.000 0.662 177 D CB -0.731 40.169 40.800 0.166 0.000 1.059 177 D HN 0.595 nan 8.370 nan 0.000 0.428 178 K N -0.522 119.589 120.400 -0.481 0.000 2.435 178 K HA 0.758 5.008 4.320 -0.118 0.000 0.251 178 K C -0.368 175.832 176.600 -0.667 0.000 0.954 178 K CA -0.619 55.507 56.287 -0.268 0.000 0.820 178 K CB 1.863 34.307 32.500 -0.094 0.000 1.292 178 K HN -0.125 nan 8.250 nan 0.000 0.436 179 F N -0.483 119.666 119.950 0.332 0.000 2.686 179 F HA 0.386 4.859 4.527 -0.091 0.000 0.311 179 F C 0.806 176.854 175.800 0.413 0.000 1.128 179 F CA -0.976 57.188 58.000 0.273 0.000 0.946 179 F CB 1.547 40.625 39.000 0.130 0.000 1.336 179 F HN 0.318 nan 8.300 nan 0.000 0.457 180 R N 0.370 121.081 120.500 0.352 0.000 2.334 180 R HA 0.516 4.785 4.340 -0.118 0.000 0.216 180 R C 0.189 176.457 176.300 -0.054 0.000 0.905 180 R CA 0.124 56.391 56.100 0.278 0.000 1.064 180 R CB 0.636 31.026 30.300 0.149 0.000 1.046 180 R HN 0.792 nan 8.270 nan 0.000 0.508 181 G N -0.493 107.903 108.800 -0.674 0.000 2.430 181 G HA2 0.389 4.278 3.960 -0.118 0.000 0.300 181 G HA3 0.389 4.278 3.960 -0.118 0.000 0.300 181 G C -2.018 172.061 174.900 -1.367 0.000 1.330 181 G CA -0.403 43.890 45.100 -1.346 0.000 0.813 181 G HN -0.049 nan 8.290 nan 0.000 0.487 182 V N -0.251 119.097 119.914 -0.943 0.000 3.048 182 V HA 0.807 4.856 4.120 -0.118 0.000 0.303 182 V C -1.424 174.565 176.094 -0.175 0.000 1.214 182 V CA -0.511 61.498 62.300 -0.484 0.000 0.984 182 V CB 2.031 33.653 31.823 -0.335 0.000 1.054 182 V HN 1.211 nan 8.190 nan 0.000 0.430 183 E N 5.072 125.249 120.200 -0.038 0.000 2.288 183 E HA 0.831 5.110 4.350 -0.118 0.000 0.268 183 E C -1.491 175.119 176.600 0.017 0.000 0.885 183 E CA -0.641 55.722 56.400 -0.060 0.000 0.767 183 E CB 2.588 32.292 29.700 0.006 0.000 1.220 183 E HN 0.746 nan 8.360 nan 0.000 0.427 184 F N -1.265 118.390 119.950 -0.492 0.000 2.741 184 F HA 0.649 5.101 4.527 -0.125 0.000 0.313 184 F C -1.899 173.653 175.800 -0.413 0.000 1.153 184 F CA -1.296 56.517 58.000 -0.311 0.000 0.931 184 F CB 0.834 39.754 39.000 -0.134 0.000 1.335 184 F HN 0.227 nan 8.300 nan 0.000 0.460 185 V N 0.996 120.910 119.914 -0.000 0.000 2.540 185 V HA 0.548 4.598 4.120 -0.118 0.000 0.302 185 V C -0.821 175.342 176.094 0.114 0.000 1.035 185 V CA -0.685 61.598 62.300 -0.028 0.000 0.873 185 V CB 1.503 33.359 31.823 0.055 0.000 0.992 185 V HN 1.048 nan 8.190 nan 0.000 0.428 186 c N 4.223 122.850 118.600 0.045 0.000 2.351 186 c HA 0.762 5.262 4.570 -0.118 0.000 0.326 186 c C 0.277 174.366 174.090 -0.003 0.000 1.272 186 c CA -0.681 55.700 56.329 0.086 0.000 1.650 186 c CB 0.262 42.827 42.510 0.093 0.000 2.257 186 c HN 0.962 nan 8.230 nan 0.000 0.505 187 c N 3.436 122.032 118.600 -0.007 0.000 2.779 187 c HA 0.442 4.941 4.570 -0.118 0.000 0.314 187 c C -1.325 172.773 174.090 0.014 0.000 1.231 187 c CA -0.947 55.328 56.329 -0.090 0.000 1.652 187 c CB 1.822 44.101 42.510 -0.385 0.000 2.198 187 c HN 0.601 nan 8.230 nan 0.000 0.483 188 P HA -0.057 nan 4.420 nan 0.000 0.216 188 P C -0.072 177.261 177.300 0.054 0.000 1.150 188 P CA 1.510 64.625 63.100 0.025 0.000 0.843 188 P CB 0.183 31.890 31.700 0.011 0.000 0.787 189 L N 0.000 121.273 121.223 0.083 0.000 2.949 189 L HA 0.000 4.269 4.340 -0.118 0.000 0.249 189 L CA 0.000 54.914 54.840 0.124 0.000 0.813 189 L CB 0.000 42.113 42.059 0.090 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502