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 1ar7_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHEXXXXXXX XSTINYTTIN YYRDSASNAA SKQDFSQDPS DATA SEQUENCE KFTEPIKDVL IKTAPMLN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.876 174.900 -0.040 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 3 A N 0.497 123.293 122.820 -0.039 0.000 2.440 3 A HA 0.657 4.977 4.320 -0.000 0.000 0.251 3 A C 0.203 177.745 177.584 -0.069 0.000 1.089 3 A CA 0.003 52.008 52.037 -0.055 0.000 0.779 3 A CB 0.862 19.837 19.000 -0.043 0.000 1.022 3 A HN 0.451 nan 8.150 nan 0.000 0.492 4 Q N 2.251 121.994 119.800 -0.095 0.000 2.325 4 Q HA 0.521 4.861 4.340 -0.000 0.000 0.262 4 Q C -1.485 174.408 176.000 -0.177 0.000 0.968 4 Q CA -0.212 55.522 55.803 -0.114 0.000 0.877 4 Q CB 1.316 29.991 28.738 -0.105 0.000 1.253 4 Q HN 0.431 nan 8.270 nan 0.000 0.448 5 V N 4.197 124.009 119.914 -0.170 0.000 2.347 5 V HA 0.598 4.718 4.120 -0.000 0.000 0.280 5 V C -0.485 175.459 176.094 -0.251 0.000 1.021 5 V CA -0.386 61.784 62.300 -0.217 0.000 0.847 5 V CB 1.090 32.838 31.823 -0.125 0.000 0.990 5 V HN 0.901 nan 8.190 nan 0.000 0.444 6 S N 2.507 117.943 115.700 -0.439 0.000 2.671 6 S HA 0.691 5.161 4.470 -0.000 0.000 0.299 6 S C -0.093 174.413 174.600 -0.156 0.000 1.116 6 S CA -0.777 57.241 58.200 -0.305 0.000 0.912 6 S CB 2.052 65.056 63.200 -0.327 0.000 1.130 6 S HN 0.860 nan 8.310 nan 0.000 0.501 7 S N 0.739 116.461 115.700 0.036 0.000 2.578 7 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 7 S C -0.601 174.150 174.600 0.252 0.000 1.195 7 S CA -0.862 57.419 58.200 0.135 0.000 1.050 7 S CB 0.393 63.639 63.200 0.076 0.000 1.012 7 S HN 0.647 nan 8.310 nan 0.000 0.511 8 Q N 1.103 121.032 119.800 0.216 0.000 2.299 8 Q HA 0.278 4.618 4.340 -0.000 0.000 0.246 8 Q C -0.360 175.667 176.000 0.045 0.000 0.935 8 Q CA -0.447 55.414 55.803 0.095 0.000 0.887 8 Q CB 0.979 29.736 28.738 0.032 0.000 1.223 8 Q HN 0.674 nan 8.270 nan 0.000 0.439 9 K N 2.239 122.642 120.400 0.006 0.000 2.250 9 K HA 0.191 4.511 4.320 -0.000 0.000 0.285 9 K C -1.066 175.523 176.600 -0.019 0.000 1.097 9 K CA -0.284 56.006 56.287 0.006 0.000 0.913 9 K CB 0.384 32.882 32.500 -0.004 0.000 1.179 9 K HN 0.366 nan 8.250 nan 0.000 0.462 10 V N 4.932 124.841 119.914 -0.008 0.000 2.470 10 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 10 V C 1.397 177.374 176.094 -0.195 0.000 1.040 10 V CA 0.153 62.389 62.300 -0.107 0.000 1.008 10 V CB 0.951 32.703 31.823 -0.118 0.000 0.990 10 V HN 1.049 nan 8.190 nan 0.000 0.477 11 G N 3.954 112.617 108.800 -0.229 0.000 2.658 11 G HA2 0.276 4.236 3.960 -0.000 0.000 0.217 11 G HA3 0.276 4.236 3.960 -0.000 0.000 0.217 11 G C 0.596 175.311 174.900 -0.309 0.000 1.319 11 G CA 0.532 45.524 45.100 -0.179 0.000 0.885 11 G HN 0.945 nan 8.290 nan 0.000 0.553 12 A N 0.177 122.838 122.820 -0.265 0.000 2.327 12 A HA 0.627 4.947 4.320 -0.000 0.000 0.283 12 A C -0.446 176.920 177.584 -0.363 0.000 1.127 12 A CA -0.462 51.458 52.037 -0.195 0.000 0.810 12 A CB 0.155 19.113 19.000 -0.071 0.000 1.066 12 A HN 0.547 nan 8.150 nan 0.000 0.492 13 H N 0.856 119.924 119.070 -0.002 0.000 2.529 13 H HA 0.308 4.864 4.556 -0.000 0.000 0.348 13 H C -0.118 175.210 175.328 0.000 0.000 1.152 13 H CA -0.488 55.560 56.048 -0.000 0.000 1.202 13 H CB 1.622 31.385 29.762 0.001 0.000 1.562 13 H HN 0.918 nan 8.280 nan 0.000 0.515 24 T N 1.351 115.927 114.554 0.037 0.000 2.814 24 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 24 T C -0.128 174.600 174.700 0.047 0.000 0.956 24 T CA -0.413 61.713 62.100 0.044 0.000 1.123 24 T CB -0.885 68.004 68.868 0.036 0.000 0.902 24 T HN 0.475 nan 8.240 nan 0.000 0.528 25 I N 5.996 126.600 120.570 0.058 0.000 2.365 25 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 25 I C 0.597 176.767 176.117 0.088 0.000 1.004 25 I CA -0.910 60.427 61.300 0.061 0.000 1.311 25 I CB 0.918 38.950 38.000 0.054 0.000 1.401 25 I HN 0.568 nan 8.210 nan 0.000 0.491 26 N N 5.110 123.860 118.700 0.085 0.000 2.483 26 N HA 0.523 5.263 4.740 -0.000 0.000 0.285 26 N C -1.067 174.547 175.510 0.174 0.000 1.210 26 N CA -0.463 52.648 53.050 0.102 0.000 0.931 26 N CB 1.966 40.460 38.487 0.011 0.000 1.220 26 N HN 0.509 nan 8.380 nan 0.000 0.542 27 Y N -2.529 117.769 120.300 -0.004 0.000 2.576 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.346 27 Y C -0.723 175.174 175.900 -0.005 0.000 1.018 27 Y CA -0.945 57.153 58.100 -0.003 0.000 1.050 27 Y CB 0.683 39.139 38.460 -0.006 0.000 1.280 27 Y HN 0.210 nan 8.280 nan 0.000 0.474 28 T N 1.849 116.380 114.554 -0.039 0.000 2.888 28 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 28 T C -0.999 173.676 174.700 -0.042 0.000 1.017 28 T CA -0.660 61.378 62.100 -0.103 0.000 1.022 28 T CB 1.445 70.294 68.868 -0.031 0.000 1.013 28 T HN 0.738 nan 8.240 nan 0.000 0.465 29 T N 2.656 117.150 114.554 -0.100 0.000 2.928 29 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 29 T C -0.658 173.964 174.700 -0.131 0.000 1.000 29 T CA -0.489 61.564 62.100 -0.079 0.000 0.989 29 T CB 0.746 69.573 68.868 -0.068 0.000 1.005 29 T HN 0.434 nan 8.240 nan 0.000 0.442 30 I N 3.039 123.479 120.570 -0.218 0.000 2.436 30 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 30 I C -0.041 175.707 176.117 -0.615 0.000 1.010 30 I CA -0.807 60.310 61.300 -0.305 0.000 1.098 30 I CB 1.758 39.648 38.000 -0.183 0.000 1.266 30 I HN 0.558 nan 8.210 nan 0.000 0.434 31 N N 4.793 123.267 118.700 -0.376 0.000 2.458 31 N HA 0.141 4.881 4.740 -0.000 0.000 0.270 31 N C -0.328 175.011 175.510 -0.284 0.000 1.102 31 N CA -0.282 52.569 53.050 -0.331 0.000 0.967 31 N CB 0.878 39.299 38.487 -0.109 0.000 1.078 31 N HN 0.491 nan 8.380 nan 0.000 0.471 32 Y N 0.977 121.253 120.300 -0.040 0.000 2.500 32 Y HA 0.158 4.708 4.550 -0.000 0.000 0.270 32 Y C -0.378 175.290 175.900 -0.388 0.000 1.134 32 Y CA -0.064 57.881 58.100 -0.258 0.000 1.293 32 Y CB -0.089 38.108 38.460 -0.438 0.000 1.063 32 Y HN 0.486 nan 8.280 nan 0.000 0.534 33 Y N -1.095 119.273 120.300 0.115 0.000 2.524 33 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 33 Y C 1.376 177.300 175.900 0.040 0.000 1.012 33 Y CA -1.752 56.394 58.100 0.077 0.000 1.068 33 Y CB 1.277 39.780 38.460 0.072 0.000 1.249 33 Y HN -0.324 nan 8.280 nan 0.000 0.468 34 R N 0.427 121.048 120.500 0.203 0.000 2.148 34 R HA -0.049 4.291 4.340 -0.000 0.000 0.227 34 R C -0.718 175.638 176.300 0.094 0.000 1.103 34 R CA 1.079 57.248 56.100 0.114 0.000 0.983 34 R CB 0.053 30.405 30.300 0.087 0.000 0.874 34 R HN 0.694 nan 8.270 nan 0.000 0.451 35 D N 0.318 120.780 120.400 0.103 0.000 2.280 35 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 35 D C 0.744 177.069 176.300 0.042 0.000 1.129 35 D CA 0.168 54.199 54.000 0.051 0.000 0.848 35 D CB 1.925 42.737 40.800 0.019 0.000 1.107 35 D HN 0.218 nan 8.370 nan 0.000 0.471 36 S N 1.765 117.483 115.700 0.031 0.000 2.419 36 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 36 S C 1.959 176.566 174.600 0.011 0.000 1.019 36 S CA 0.788 59.003 58.200 0.025 0.000 0.982 36 S CB -0.133 63.079 63.200 0.020 0.000 0.789 36 S HN 0.558 nan 8.310 nan 0.000 0.490 37 A N 1.647 124.466 122.820 -0.002 0.000 2.024 37 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 37 A C 2.368 179.927 177.584 -0.042 0.000 1.164 37 A CA 1.745 53.771 52.037 -0.019 0.000 0.643 37 A CB -1.000 17.984 19.000 -0.026 0.000 0.806 37 A HN 0.551 nan 8.150 nan 0.000 0.451 38 S N 0.483 116.145 115.700 -0.063 0.000 2.489 38 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 38 S C 0.594 175.180 174.600 -0.024 0.000 0.995 38 S CA -0.098 58.023 58.200 -0.132 0.000 0.934 38 S CB -0.346 62.666 63.200 -0.313 0.000 0.771 38 S HN 0.657 nan 8.310 nan 0.000 0.522 39 N N 2.294 121.008 118.700 0.023 0.000 2.416 39 N HA 0.317 5.057 4.740 -0.000 0.000 0.246 39 N C 0.095 175.622 175.510 0.028 0.000 1.260 39 N CA 0.122 53.196 53.050 0.040 0.000 0.897 39 N CB 0.234 38.737 38.487 0.026 0.000 1.110 39 N HN 0.245 nan 8.380 nan 0.000 0.439 40 A N 0.621 123.463 122.820 0.037 0.000 2.366 40 A HA 0.512 4.832 4.320 -0.000 0.000 0.250 40 A C 0.246 177.844 177.584 0.024 0.000 1.099 40 A CA -0.241 51.815 52.037 0.033 0.000 0.794 40 A CB -0.155 18.870 19.000 0.042 0.000 1.056 40 A HN 0.729 nan 8.150 nan 0.000 0.499 41 A N 0.286 123.118 122.820 0.020 0.000 2.362 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.276 41 A C 1.395 178.994 177.584 0.024 0.000 1.153 41 A CA 0.281 52.328 52.037 0.016 0.000 0.813 41 A CB -0.030 18.974 19.000 0.007 0.000 1.081 41 A HN 1.838 nan 8.150 nan 0.000 0.507 42 S N 2.290 118.008 115.700 0.029 0.000 2.423 42 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 42 S C 0.908 175.528 174.600 0.034 0.000 1.014 42 S CA 1.140 59.368 58.200 0.047 0.000 0.965 42 S CB -0.293 62.931 63.200 0.041 0.000 0.785 42 S HN 0.755 nan 8.310 nan 0.000 0.495 43 K N 0.063 120.463 120.400 -0.001 0.000 3.193 43 K HA -0.200 4.120 4.320 -0.000 0.000 0.294 43 K C -0.698 175.865 176.600 -0.062 0.000 1.185 43 K CA 1.178 57.447 56.287 -0.030 0.000 0.866 43 K CB -2.425 30.053 32.500 -0.037 0.000 1.227 43 K HN 0.755 nan 8.250 nan 0.000 0.467 44 Q N 1.556 121.315 119.800 -0.069 0.000 2.835 44 Q HA 0.147 4.487 4.340 -0.000 0.000 0.235 44 Q C -0.425 175.395 176.000 -0.299 0.000 1.313 44 Q CA -0.107 55.604 55.803 -0.153 0.000 1.053 44 Q CB 0.636 29.324 28.738 -0.083 0.000 1.443 44 Q HN 0.078 nan 8.270 nan 0.000 0.576 45 D N 0.653 120.851 120.400 -0.336 0.000 2.272 45 D HA 0.345 4.985 4.640 -0.000 0.000 0.247 45 D C -0.378 175.558 176.300 -0.605 0.000 0.990 45 D CA -0.329 53.462 54.000 -0.348 0.000 0.931 45 D CB 1.190 41.915 40.800 -0.125 0.000 1.195 45 D HN 0.118 nan 8.370 nan 0.000 0.477 46 F N 0.199 120.160 119.950 0.019 0.000 2.403 46 F HA 0.295 4.822 4.527 -0.000 0.000 0.326 46 F C 1.123 176.936 175.800 0.022 0.000 1.081 46 F CA -0.330 57.681 58.000 0.019 0.000 1.041 46 F CB 1.332 40.342 39.000 0.017 0.000 1.234 46 F HN -0.016 nan 8.300 nan 0.000 0.503 47 S N 0.379 116.215 115.700 0.227 0.000 2.638 47 S HA 0.575 5.045 4.470 -0.000 0.000 0.298 47 S C -0.763 173.920 174.600 0.140 0.000 1.111 47 S CA -0.822 57.462 58.200 0.139 0.000 1.027 47 S CB 1.652 64.908 63.200 0.094 0.000 1.064 47 S HN 0.607 nan 8.310 nan 0.000 0.525 48 Q N 0.561 120.423 119.800 0.104 0.000 2.528 48 Q HA 0.576 4.916 4.340 -0.000 0.000 0.289 48 Q C -1.576 174.462 176.000 0.064 0.000 1.091 48 Q CA -0.985 54.864 55.803 0.077 0.000 0.797 48 Q CB 1.127 29.905 28.738 0.067 0.000 1.466 48 Q HN 0.502 nan 8.270 nan 0.000 0.436 49 D N 0.654 121.077 120.400 0.038 0.000 2.345 49 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 49 D C -1.606 174.715 176.300 0.035 0.000 1.108 49 D CA -1.821 52.199 54.000 0.033 0.000 0.894 49 D CB 1.170 41.978 40.800 0.013 0.000 1.203 49 D HN 0.347 nan 8.370 nan 0.000 0.430 50 P HA 0.019 nan 4.420 nan 0.000 0.241 50 P C 1.063 178.389 177.300 0.044 0.000 1.191 50 P CA 0.177 63.352 63.100 0.125 0.000 0.771 50 P CB 0.192 31.980 31.700 0.147 0.000 0.929 51 S N 1.594 117.281 115.700 -0.021 0.000 2.409 51 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 51 S C 1.735 176.253 174.600 -0.137 0.000 1.060 51 S CA 2.113 60.279 58.200 -0.057 0.000 1.052 51 S CB -0.692 62.474 63.200 -0.057 0.000 0.871 51 S HN 0.529 nan 8.310 nan 0.000 0.465 52 K N 0.095 120.306 120.400 -0.315 0.000 2.280 52 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 52 K C 1.144 177.446 176.600 -0.497 0.000 1.047 52 K CA 1.463 57.468 56.287 -0.470 0.000 0.942 52 K CB -0.351 31.729 32.500 -0.700 0.000 0.739 52 K HN 0.392 nan 8.250 nan 0.000 0.457 53 F N 1.403 121.357 119.950 0.006 0.000 2.553 53 F HA 0.088 4.615 4.527 -0.000 0.000 0.282 53 F C 2.582 178.385 175.800 0.005 0.000 1.089 53 F CA 0.806 58.809 58.000 0.005 0.000 1.411 53 F CB -0.534 38.470 39.000 0.006 0.000 1.125 53 F HN 0.108 nan 8.300 nan 0.000 0.610 54 T N -2.321 112.331 114.554 0.163 0.000 3.035 54 T HA 0.082 4.432 4.350 -0.000 0.000 0.259 54 T C 0.743 175.473 174.700 0.050 0.000 1.078 54 T CA 0.706 62.866 62.100 0.100 0.000 1.132 54 T CB -0.216 68.703 68.868 0.085 0.000 0.900 54 T HN 0.217 nan 8.240 nan 0.000 0.480 55 E N 1.734 121.948 120.200 0.022 0.000 4.052 55 E HA 0.219 4.569 4.350 -0.000 0.000 0.219 55 E C -2.453 174.140 176.600 -0.011 0.000 1.166 55 E CA -1.527 54.876 56.400 0.006 0.000 1.338 55 E CB 1.320 31.020 29.700 -0.000 0.000 1.212 55 E HN 0.326 nan 8.360 nan 0.000 0.432 56 P HA 0.000 nan 4.420 nan 0.000 0.263 56 P C 0.145 177.438 177.300 -0.013 0.000 1.386 56 P CA 0.237 63.324 63.100 -0.022 0.000 0.797 56 P CB -0.770 30.926 31.700 -0.006 0.000 1.381 57 I N -3.635 116.930 120.570 -0.009 0.000 2.581 57 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 57 I C 1.632 177.743 176.117 -0.010 0.000 1.047 57 I CA -0.843 60.453 61.300 -0.006 0.000 1.374 57 I CB 1.216 39.215 38.000 -0.001 0.000 1.423 57 I HN -0.292 nan 8.210 nan 0.000 0.549 58 K N 2.168 122.563 120.400 -0.008 0.000 2.026 58 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 58 K C 0.086 176.681 176.600 -0.009 0.000 1.048 58 K CA 1.310 57.592 56.287 -0.009 0.000 0.929 58 K CB 0.124 32.620 32.500 -0.007 0.000 0.713 58 K HN 0.733 nan 8.250 nan 0.000 0.439 59 D N 1.582 121.978 120.400 -0.006 0.000 2.380 59 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 59 D C -0.745 175.551 176.300 -0.006 0.000 1.154 59 D CA -0.167 53.829 54.000 -0.006 0.000 0.859 59 D CB 1.411 42.209 40.800 -0.004 0.000 1.045 59 D HN -0.133 nan 8.370 nan 0.000 0.495 60 V N 3.005 122.914 119.914 -0.008 0.000 2.971 60 V HA -0.228 3.892 4.120 -0.000 0.000 0.289 60 V C 0.467 176.559 176.094 -0.004 0.000 1.298 60 V CA 0.607 62.903 62.300 -0.007 0.000 1.374 60 V CB -0.357 31.462 31.823 -0.008 0.000 0.823 60 V HN 0.344 nan 8.190 nan 0.000 0.473 61 L N 7.747 128.968 121.223 -0.003 0.000 2.281 61 L HA 0.579 4.919 4.340 -0.000 0.000 0.285 61 L C -0.245 176.626 176.870 0.000 0.000 1.074 61 L CA 0.206 55.046 54.840 -0.000 0.000 0.817 61 L CB 0.643 42.703 42.059 0.002 0.000 1.168 61 L HN 0.434 nan 8.230 nan 0.000 0.434 62 I N 5.765 126.335 120.570 0.001 0.000 2.291 62 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 62 I C 1.373 177.491 176.117 0.003 0.000 1.050 62 I CA -0.188 61.113 61.300 0.001 0.000 1.245 62 I CB 1.018 39.018 38.000 0.001 0.000 1.405 62 I HN 0.819 nan 8.210 nan 0.000 0.478 63 K N 2.927 123.329 120.400 0.004 0.000 2.360 63 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 63 K C 1.269 177.871 176.600 0.004 0.000 1.046 63 K CA 1.855 58.145 56.287 0.005 0.000 0.940 63 K CB -0.405 32.099 32.500 0.006 0.000 0.748 63 K HN 0.692 nan 8.250 nan 0.000 0.465 64 T N -2.146 112.410 114.554 0.003 0.000 3.067 64 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 64 T C 0.967 175.669 174.700 0.003 0.000 1.105 64 T CA -0.028 62.073 62.100 0.003 0.000 1.104 64 T CB 0.100 68.970 68.868 0.003 0.000 0.925 64 T HN 0.337 nan 8.240 nan 0.000 0.498 65 A N 2.724 125.545 122.820 0.002 0.000 2.271 65 A HA 0.636 4.956 4.320 -0.000 0.000 0.288 65 A C -2.272 175.314 177.584 0.002 0.000 1.094 65 A CA -1.828 50.210 52.037 0.002 0.000 0.828 65 A CB -0.231 18.770 19.000 0.002 0.000 1.091 65 A HN 0.253 nan 8.150 nan 0.000 0.493 66 P HA 0.034 nan 4.420 nan 0.000 0.261 66 P C 0.474 177.776 177.300 0.003 0.000 1.183 66 P CA 0.163 63.264 63.100 0.002 0.000 0.761 66 P CB 0.299 32.001 31.700 0.002 0.000 0.785 67 M N 3.993 123.595 119.600 0.003 0.000 2.296 67 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 67 M C 0.068 176.370 176.300 0.003 0.000 1.064 67 M CA 1.692 56.994 55.300 0.003 0.000 1.109 67 M CB -0.109 32.494 32.600 0.004 0.000 1.396 67 M HN 0.226 nan 8.290 nan 0.000 0.430 68 L N 1.241 122.466 121.223 0.003 0.000 2.319 68 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 68 L C -0.472 176.399 176.870 0.002 0.000 1.005 68 L CA -0.418 54.423 54.840 0.002 0.000 0.828 68 L CB 1.071 43.132 42.059 0.003 0.000 1.227 68 L HN 0.251 nan 8.230 nan 0.000 0.415 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000