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 1w6x_1_A DATA FIRST_RESID 173 DATA SEQUENCE MRAEALFDFT GNSKLELNFK AGDVIFLLSR INKDWLEGTV RGATGIFPLS DATA SEQUENCE FVKILK 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 173 M HA 0.000 nan 4.480 nan 0.000 0.227 173 M C 0.000 176.319 176.300 0.031 0.000 1.140 173 M CA 0.000 55.312 55.300 0.020 0.000 0.988 173 M CB 0.000 32.603 32.600 0.004 0.000 1.302 174 R N -0.214 120.310 120.500 0.039 0.000 2.836 174 R HA 0.919 -1.507 4.340 -11.277 0.000 0.269 174 R C -1.489 174.816 176.300 0.008 0.000 1.010 174 R CA -0.926 55.200 56.100 0.044 0.000 0.930 174 R CB 2.444 32.784 30.300 0.067 0.000 1.218 174 R HN 0.744 nan 8.270 nan 0.000 0.473 175 A N 0.930 123.737 122.820 -0.020 0.000 2.422 175 A HA 0.388 -2.058 4.320 -11.277 0.000 0.302 175 A C -1.315 176.194 177.584 -0.125 0.000 1.041 175 A CA -0.613 51.392 52.037 -0.053 0.000 0.708 175 A CB 1.763 20.751 19.000 -0.021 0.000 1.257 175 A HN 0.749 nan 8.150 nan 0.000 0.414 176 E N 1.976 122.111 120.200 -0.108 0.000 2.146 176 E HA 0.570 -1.846 4.350 -11.277 0.000 0.282 176 E C 0.155 176.657 176.600 -0.164 0.000 0.989 176 E CA -0.605 55.717 56.400 -0.131 0.000 0.799 176 E CB 1.235 30.884 29.700 -0.084 0.000 1.088 176 E HN 0.891 nan 8.360 nan 0.000 0.397 177 A N 4.995 127.677 122.820 -0.229 0.000 2.488 177 A HA 0.118 -2.327 4.320 -11.277 0.000 0.249 177 A C 0.649 178.196 177.584 -0.063 0.000 1.083 177 A CA 0.014 51.959 52.037 -0.153 0.000 0.768 177 A CB 0.260 19.194 19.000 -0.110 0.000 1.017 177 A HN 0.895 nan 8.150 nan 0.000 0.496 178 L N 1.133 122.313 121.223 -0.072 0.000 2.357 178 L HA 0.248 -2.178 4.340 -11.277 0.000 0.211 178 L C -0.366 176.078 176.870 -0.710 0.000 1.075 178 L CA 0.511 55.099 54.840 -0.421 0.000 0.830 178 L CB -0.057 41.668 42.059 -0.555 0.000 0.996 178 L HN 0.687 nan 8.230 nan 0.000 0.467 179 F N -1.407 118.615 119.950 0.120 0.000 2.620 179 F HA 0.357 -1.894 4.527 -11.297 0.000 0.320 179 F C -0.233 175.725 175.800 0.263 0.000 1.069 179 F CA -1.425 56.632 58.000 0.095 0.000 0.953 179 F CB 0.796 39.725 39.000 -0.118 0.000 1.322 179 F HN -0.275 nan 8.300 nan 0.000 0.479 180 D N 0.923 121.541 120.400 0.364 0.000 2.382 180 D HA 0.212 -1.913 4.640 -11.277 0.000 0.245 180 D C -1.117 175.327 176.300 0.241 0.000 1.120 180 D CA 0.418 54.559 54.000 0.235 0.000 0.890 180 D CB 0.735 41.614 40.800 0.132 0.000 1.201 180 D HN 0.298 nan 8.370 nan 0.000 0.433 181 F N 1.233 120.974 119.950 -0.347 0.000 2.553 181 F HA 0.291 -1.918 4.527 -11.225 0.000 0.335 181 F C -0.743 174.813 175.800 -0.408 0.000 1.148 181 F CA -0.587 57.126 58.000 -0.479 0.000 0.963 181 F CB 1.387 39.712 39.000 -1.125 0.000 1.217 181 F HN -0.002 nan 8.300 nan 0.000 0.441 182 T N 5.366 119.459 114.554 -0.768 0.000 2.770 182 T HA 0.566 -1.850 4.350 -11.277 0.000 0.297 182 T C 0.380 174.553 174.700 -0.878 0.000 0.997 182 T CA -0.489 61.239 62.100 -0.620 0.000 0.949 182 T CB 0.859 69.551 68.868 -0.293 0.000 0.941 182 T HN 0.829 nan 8.240 nan 0.000 0.457 183 G N 2.188 110.495 108.800 -0.822 0.000 2.476 183 G HA2 0.270 -2.536 3.960 -11.277 0.000 0.286 183 G HA3 0.270 -2.536 3.960 -11.277 0.000 0.286 183 G C 0.518 175.273 174.900 -0.242 0.000 1.177 183 G CA -0.728 44.035 45.100 -0.561 0.000 0.870 183 G HN 0.710 nan 8.290 nan 0.000 0.528 184 N N -0.693 117.932 118.700 -0.124 0.000 2.305 184 N HA 0.039 -1.986 4.740 -11.277 0.000 0.179 184 N C 1.248 176.735 175.510 -0.039 0.000 1.019 184 N CA 0.478 53.487 53.050 -0.069 0.000 0.869 184 N CB 0.238 38.703 38.487 -0.036 0.000 1.000 184 N HN 0.425 nan 8.380 nan 0.000 0.431 185 S N 0.451 116.142 115.700 -0.015 0.000 2.646 185 S HA 0.154 -2.142 4.470 -11.277 0.000 0.276 185 S C 0.923 175.532 174.600 0.016 0.000 1.222 185 S CA -0.808 57.392 58.200 0.001 0.000 1.014 185 S CB 1.040 64.244 63.200 0.006 0.000 0.991 185 S HN 0.291 nan 8.310 nan 0.000 0.533 186 K N 2.904 123.315 120.400 0.018 0.000 2.504 186 K HA 0.098 -2.348 4.320 -11.277 0.000 0.195 186 K C 1.352 177.985 176.600 0.055 0.000 1.036 186 K CA 0.967 57.273 56.287 0.032 0.000 0.984 186 K CB -0.325 32.190 32.500 0.024 0.000 0.788 186 K HN 0.575 nan 8.250 nan 0.000 0.488 187 L N 1.080 122.335 121.223 0.053 0.000 2.313 187 L HA 0.048 -2.378 4.340 -11.277 0.000 0.214 187 L C 0.484 177.430 176.870 0.127 0.000 1.119 187 L CA 0.517 55.397 54.840 0.066 0.000 0.809 187 L CB -0.129 41.946 42.059 0.027 0.000 0.933 187 L HN 0.278 nan 8.230 nan 0.000 0.449 188 E N 0.845 121.139 120.200 0.158 0.000 2.249 188 E HA 0.239 -2.177 4.350 -11.277 0.000 0.280 188 E C -0.812 175.974 176.600 0.310 0.000 1.016 188 E CA -0.668 55.915 56.400 0.306 0.000 0.830 188 E CB 1.975 31.879 29.700 0.339 0.000 1.081 188 E HN -0.089 nan 8.360 nan 0.000 0.395 189 L N 3.794 125.305 121.223 0.480 0.000 2.315 189 L HA 0.207 -2.219 4.340 -11.277 0.000 0.283 189 L C -0.766 176.345 176.870 0.402 0.000 1.089 189 L CA -0.189 54.916 54.840 0.441 0.000 0.833 189 L CB 0.170 42.573 42.059 0.573 0.000 1.170 189 L HN 0.356 nan 8.230 nan 0.000 0.442 190 N N 5.150 123.964 118.700 0.189 0.000 2.499 190 N HA 0.648 -1.378 4.740 -11.277 0.000 0.281 190 N C -0.954 174.653 175.510 0.162 0.000 1.098 190 N CA 0.110 53.170 53.050 0.016 0.000 0.979 190 N CB 0.816 39.285 38.487 -0.030 0.000 1.121 190 N HN 0.499 nan 8.380 nan 0.000 0.466 191 F N -1.806 118.194 119.950 0.084 0.000 2.773 191 F HA 0.594 -1.547 4.527 -11.114 0.000 0.314 191 F C -1.009 174.835 175.800 0.072 0.000 1.160 191 F CA -1.228 56.801 58.000 0.049 0.000 0.920 191 F CB 1.146 40.136 39.000 -0.016 0.000 1.323 191 F HN 0.068 nan 8.300 nan 0.000 0.457 192 K N 1.076 121.693 120.400 0.361 0.000 2.281 192 K HA 0.812 -1.634 4.320 -11.277 0.000 0.242 192 K C -0.644 176.114 176.600 0.263 0.000 0.971 192 K CA -1.098 55.333 56.287 0.240 0.000 0.834 192 K CB 2.179 34.754 32.500 0.125 0.000 1.181 192 K HN 0.958 nan 8.250 nan 0.000 0.435 193 A N 0.648 123.579 122.820 0.185 0.000 2.565 193 A HA 0.357 -2.089 4.320 -11.277 0.000 0.237 193 A C 1.193 178.796 177.584 0.033 0.000 1.053 193 A CA 1.308 53.399 52.037 0.089 0.000 0.755 193 A CB -0.901 18.101 19.000 0.004 0.000 0.980 193 A HN 0.953 nan 8.150 nan 0.000 0.506 194 G N 1.838 110.629 108.800 -0.015 0.000 2.234 194 G HA2 -0.193 -2.999 3.960 -11.277 0.000 0.235 194 G HA3 -0.193 -2.999 3.960 -11.277 0.000 0.235 194 G C 0.044 174.924 174.900 -0.033 0.000 0.997 194 G CA 0.312 45.393 45.100 -0.030 0.000 0.623 194 G HN 0.836 nan 8.290 nan 0.000 0.514 195 D N 0.371 120.757 120.400 -0.024 0.000 2.399 195 D HA 0.462 -1.663 4.640 -11.277 0.000 0.241 195 D C 0.439 176.665 176.300 -0.123 0.000 1.133 195 D CA 0.195 54.165 54.000 -0.050 0.000 0.890 195 D CB 1.727 42.512 40.800 -0.025 0.000 1.201 195 D HN 0.187 nan 8.370 nan 0.000 0.432 196 V N 3.404 123.261 119.914 -0.095 0.000 2.384 196 V HA 0.327 -2.319 4.120 -11.277 0.000 0.287 196 V C 0.398 176.435 176.094 -0.096 0.000 1.020 196 V CA -0.667 61.575 62.300 -0.097 0.000 0.850 196 V CB 1.106 32.904 31.823 -0.043 0.000 0.987 196 V HN 0.313 nan 8.190 nan 0.000 0.436 197 I N 5.037 125.513 120.570 -0.157 0.000 2.385 197 I HA 0.342 -2.254 4.170 -11.277 0.000 0.294 197 I C -0.387 175.762 176.117 0.054 0.000 0.988 197 I CA -0.413 60.814 61.300 -0.121 0.000 1.265 197 I CB 1.200 38.977 38.000 -0.372 0.000 1.388 197 I HN 0.544 nan 8.210 nan 0.000 0.480 198 F N 7.646 127.583 119.950 -0.021 0.000 2.404 198 F HA 0.424 -1.810 4.527 -11.269 0.000 0.359 198 F C -0.297 175.539 175.800 0.059 0.000 1.134 198 F CA -0.637 57.372 58.000 0.015 0.000 1.160 198 F CB 0.152 39.161 39.000 0.016 0.000 1.186 198 F HN 0.212 nan 8.300 nan 0.000 0.526 199 L N 7.267 128.282 121.223 -0.346 0.000 2.426 199 L HA 0.113 -2.313 4.340 -11.277 0.000 0.271 199 L C 0.766 177.302 176.870 -0.555 0.000 1.169 199 L CA -0.133 54.529 54.840 -0.298 0.000 0.836 199 L CB 0.952 42.929 42.059 -0.137 0.000 1.112 199 L HN 0.777 nan 8.230 nan 0.000 0.465 200 L N 1.256 122.299 121.223 -0.300 0.000 2.577 200 L HA 0.200 -2.226 4.340 -11.277 0.000 0.225 200 L C 0.369 177.152 176.870 -0.146 0.000 1.053 200 L CA 0.242 54.933 54.840 -0.248 0.000 0.866 200 L CB 0.633 42.617 42.059 -0.124 0.000 1.132 200 L HN 0.885 nan 8.230 nan 0.000 0.486 201 S N -1.380 114.249 115.700 -0.117 0.000 2.718 201 S HA 0.262 -2.034 4.470 -11.277 0.000 0.271 201 S C -1.132 173.413 174.600 -0.091 0.000 0.999 201 S CA -1.063 57.084 58.200 -0.088 0.000 0.899 201 S CB 1.154 64.316 63.200 -0.063 0.000 1.148 201 S HN 0.032 nan 8.310 nan 0.000 0.463 202 R N 0.910 121.366 120.500 -0.072 0.000 2.297 202 R HA 0.501 -1.925 4.340 -11.277 0.000 0.308 202 R C 1.147 177.418 176.300 -0.048 0.000 1.029 202 R CA -0.092 55.967 56.100 -0.068 0.000 0.929 202 R CB 0.624 30.896 30.300 -0.047 0.000 1.046 202 R HN 0.746 nan 8.270 nan 0.000 0.461 203 I N -0.710 119.836 120.570 -0.039 0.000 3.228 203 I HA 0.143 -2.453 4.170 -11.277 0.000 0.279 203 I C -0.074 176.032 176.117 -0.019 0.000 1.221 203 I CA 0.053 61.334 61.300 -0.032 0.000 1.458 203 I CB 0.020 37.996 38.000 -0.040 0.000 1.105 203 I HN 0.549 nan 8.210 nan 0.000 0.445 204 N N -0.876 117.832 118.700 0.014 0.000 3.356 204 N HA 0.291 -1.734 4.740 -11.277 0.000 0.246 204 N C 0.389 175.930 175.510 0.052 0.000 1.480 204 N CA -0.084 52.983 53.050 0.027 0.000 0.877 204 N CB 0.887 39.388 38.487 0.023 0.000 1.431 204 N HN -0.173 nan 8.380 nan 0.000 0.500 205 K N -0.638 119.792 120.400 0.049 0.000 2.113 205 K HA -0.135 -2.581 4.320 -11.277 0.000 0.208 205 K C 0.859 177.486 176.600 0.045 0.000 1.047 205 K CA 2.327 58.637 56.287 0.039 0.000 0.928 205 K CB -1.173 31.347 32.500 0.034 0.000 0.716 205 K HN 0.691 nan 8.250 nan 0.000 0.446 206 D N -2.687 117.783 120.400 0.116 0.000 2.349 206 D HA 0.118 -2.008 4.640 -11.277 0.000 0.214 206 D C -0.593 175.643 176.300 -0.107 0.000 1.063 206 D CA 0.057 54.090 54.000 0.055 0.000 0.847 206 D CB 0.173 41.054 40.800 0.136 0.000 0.933 206 D HN 0.583 nan 8.370 nan 0.000 0.513 207 W N 0.343 121.552 121.300 -0.152 0.000 2.950 207 W HA 0.509 -1.586 4.660 -11.259 0.000 0.340 207 W C -0.593 175.721 176.519 -0.341 0.000 1.139 207 W CA -0.648 56.542 57.345 -0.258 0.000 1.188 207 W CB 0.980 30.311 29.460 -0.214 0.000 1.426 207 W HN -0.363 nan 8.180 nan 0.000 0.531 208 L N 1.373 122.354 121.223 -0.403 0.000 2.333 208 L HA 0.541 -1.885 4.340 -11.277 0.000 0.263 208 L C -0.556 175.985 176.870 -0.549 0.000 1.014 208 L CA -1.228 53.287 54.840 -0.542 0.000 0.820 208 L CB 2.025 43.609 42.059 -0.791 0.000 1.352 208 L HN 0.399 nan 8.230 nan 0.000 0.421 209 E N -0.347 119.697 120.200 -0.259 0.000 2.171 209 E HA 0.738 -1.678 4.350 -11.277 0.000 0.271 209 E C -0.657 175.973 176.600 0.049 0.000 0.916 209 E CA -0.344 56.021 56.400 -0.059 0.000 0.774 209 E CB 1.607 31.291 29.700 -0.026 0.000 1.128 209 E HN 0.705 nan 8.360 nan 0.000 0.403 210 G N 1.424 110.384 108.800 0.267 0.000 2.645 210 G HA2 0.549 -2.257 3.960 -11.277 0.000 0.292 210 G HA3 0.549 -2.257 3.960 -11.277 0.000 0.292 210 G C -1.201 173.844 174.900 0.241 0.000 1.415 210 G CA -0.637 44.629 45.100 0.276 0.000 0.785 210 G HN 0.430 nan 8.290 nan 0.000 0.483 211 T N -0.408 114.270 114.554 0.207 0.000 2.848 211 T HA 0.736 -1.680 4.350 -11.277 0.000 0.285 211 T C -1.246 173.562 174.700 0.180 0.000 0.995 211 T CA -0.460 61.777 62.100 0.227 0.000 0.970 211 T CB 1.623 70.688 68.868 0.328 0.000 0.976 211 T HN 1.188 nan 8.240 nan 0.000 0.441 212 V N 3.664 123.657 119.914 0.133 0.000 3.236 212 V HA 0.504 -2.142 4.120 -11.277 0.000 0.287 212 V C -0.845 175.303 176.094 0.091 0.000 1.491 212 V CA -0.965 61.387 62.300 0.086 0.000 1.037 212 V CB 1.886 33.724 31.823 0.025 0.000 1.160 212 V HN 0.953 nan 8.190 nan 0.000 0.453 213 R N 3.225 123.766 120.500 0.068 0.000 3.627 213 R HA -0.202 -2.628 4.340 -11.277 0.000 0.281 213 R C 1.098 177.434 176.300 0.061 0.000 1.140 213 R CA 1.354 57.492 56.100 0.063 0.000 0.761 213 R CB -1.740 28.606 30.300 0.077 0.000 1.181 213 R HN 2.278 nan 8.270 nan 0.000 0.472 214 G N -2.219 106.617 108.800 0.059 0.000 2.162 214 G HA2 -0.257 -3.063 3.960 -11.277 0.000 0.260 214 G HA3 -0.257 -3.063 3.960 -11.277 0.000 0.260 214 G C 0.108 175.050 174.900 0.069 0.000 0.976 214 G CA 0.368 45.501 45.100 0.055 0.000 0.655 214 G HN 0.936 nan 8.290 nan 0.000 0.533 215 A N -1.317 121.557 122.820 0.090 0.000 2.430 215 A HA 0.969 -1.477 4.320 -11.277 0.000 0.300 215 A C -0.053 177.611 177.584 0.133 0.000 1.124 215 A CA 0.408 52.506 52.037 0.102 0.000 0.766 215 A CB 1.628 20.688 19.000 0.100 0.000 1.328 215 A HN 0.766 nan 8.150 nan 0.000 0.424 216 T N -0.505 114.130 114.554 0.135 0.000 2.907 216 T HA 0.856 -1.560 4.350 -11.277 0.000 0.292 216 T C 0.040 174.844 174.700 0.174 0.000 1.043 216 T CA 0.123 62.319 62.100 0.159 0.000 1.003 216 T CB 1.918 70.865 68.868 0.130 0.000 1.084 216 T HN 1.949 nan 8.240 nan 0.000 0.483 217 G N 0.741 109.672 108.800 0.219 0.000 2.313 217 G HA2 0.460 -2.346 3.960 -11.277 0.000 0.296 217 G HA3 0.460 -2.346 3.960 -11.277 0.000 0.296 217 G C -1.583 173.501 174.900 0.307 0.000 1.356 217 G CA -0.749 44.492 45.100 0.235 0.000 0.833 217 G HN 0.988 nan 8.290 nan 0.000 0.552 218 I N -1.333 119.413 120.570 0.294 0.000 2.664 218 I HA 0.967 -1.629 4.170 -11.277 0.000 0.308 218 I C -0.491 175.944 176.117 0.529 0.000 0.984 218 I CA -1.060 60.411 61.300 0.284 0.000 1.213 218 I CB 1.704 39.814 38.000 0.183 0.000 1.379 218 I HN 0.791 nan 8.210 nan 0.000 0.501 219 F N 1.900 122.040 119.950 0.317 0.000 2.693 219 F HA 0.764 5.165 4.527 -0.210 0.000 0.309 219 F C -3.226 172.138 175.800 -0.726 0.000 1.129 219 F CA -2.799 55.068 58.000 -0.221 0.000 0.948 219 F CB 0.537 39.519 39.000 -0.030 0.000 1.315 219 F HN 0.177 nan 8.300 nan 0.000 0.447 220 P HA 0.164 nan 4.420 nan 0.000 0.276 220 P C 0.647 177.684 177.300 -0.439 0.000 1.243 220 P CA -0.223 62.035 63.100 -1.403 0.000 0.768 220 P CB 1.134 31.901 31.700 -1.555 0.000 0.856 221 L N 4.443 125.443 121.223 -0.371 0.000 2.127 221 L HA -0.189 -2.614 4.340 -11.277 0.000 0.211 221 L C 1.896 178.810 176.870 0.073 0.000 1.089 221 L CA 2.349 57.139 54.840 -0.083 0.000 0.757 221 L CB -1.270 40.724 42.059 -0.108 0.000 0.899 221 L HN 0.368 nan 8.230 nan 0.000 0.434 222 S N -1.862 113.885 115.700 0.079 0.000 2.595 222 S HA -0.076 -2.372 4.470 -11.277 0.000 0.235 222 S C 1.377 176.175 174.600 0.330 0.000 0.974 222 S CA 0.431 58.735 58.200 0.172 0.000 0.942 222 S CB -0.835 62.432 63.200 0.111 0.000 0.766 222 S HN 0.388 nan 8.310 nan 0.000 0.536 223 F N 1.908 121.918 119.950 0.099 0.000 2.727 223 F HA 0.422 -1.822 4.527 -11.285 0.000 0.302 223 F C 0.824 176.784 175.800 0.267 0.000 1.097 223 F CA -0.711 57.466 58.000 0.296 0.000 1.330 223 F CB 0.447 39.611 39.000 0.273 0.000 1.084 223 F HN 0.247 nan 8.300 nan 0.000 0.578 224 V N -3.007 117.082 119.914 0.291 0.000 3.160 224 V HA 0.609 -2.037 4.120 -11.277 0.000 0.310 224 V C -0.886 175.244 176.094 0.061 0.000 1.181 224 V CA -1.086 61.272 62.300 0.097 0.000 1.047 224 V CB 2.500 34.321 31.823 -0.003 0.000 1.068 224 V HN -0.210 nan 8.190 nan 0.000 0.441 225 K N 2.458 122.858 120.400 0.001 0.000 2.358 225 K HA 0.499 -1.946 4.320 -11.277 0.000 0.260 225 K C -1.004 175.593 176.600 -0.006 0.000 0.956 225 K CA -0.763 55.523 56.287 -0.002 0.000 0.834 225 K CB 1.497 33.982 32.500 -0.025 0.000 1.102 225 K HN 0.755 nan 8.250 nan 0.000 0.431 226 I N 5.676 126.251 120.570 0.008 0.000 2.533 226 I HA 0.039 -2.557 4.170 -11.277 0.000 0.284 226 I C 0.645 176.762 176.117 -0.002 0.000 1.109 226 I CA -0.267 61.037 61.300 0.006 0.000 1.412 226 I CB 0.263 38.269 38.000 0.009 0.000 1.396 226 I HN 0.399 nan 8.210 nan 0.000 0.543 227 L N 8.578 129.799 121.223 -0.003 0.000 2.356 227 L HA 0.262 -2.164 4.340 -11.277 0.000 0.282 227 L C 0.492 177.365 176.870 0.003 0.000 1.132 227 L CA -0.135 54.704 54.840 -0.002 0.000 0.923 227 L CB -0.362 41.695 42.059 -0.003 0.000 1.278 227 L HN 0.682 nan 8.230 nan 0.000 0.436 228 K N 0.000 120.401 120.400 0.002 0.000 0.000 228 K HA 0.000 -2.446 4.320 -11.277 0.000 0.000 228 K CA 0.000 56.289 56.287 0.003 0.000 0.000 228 K CB 0.000 32.502 32.500 0.003 0.000 0.000 228 K HN 0.000 nan 8.250 nan 0.000 0.000