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 1al2_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 -0.025 0.000 0.502 3 A N 0.508 123.305 122.820 -0.039 0.000 2.409 3 A HA 0.665 4.985 4.320 -0.000 0.000 0.262 3 A C 0.197 177.740 177.584 -0.070 0.000 1.113 3 A CA -0.050 51.955 52.037 -0.054 0.000 0.790 3 A CB 0.885 19.861 19.000 -0.041 0.000 1.046 3 A HN 0.403 nan 8.150 nan 0.000 0.496 4 Q N 2.260 122.003 119.800 -0.096 0.000 2.314 4 Q HA 0.523 4.863 4.340 -0.000 0.000 0.259 4 Q C -1.421 174.471 176.000 -0.179 0.000 0.951 4 Q CA -0.156 55.577 55.803 -0.118 0.000 0.909 4 Q CB 1.292 29.963 28.738 -0.113 0.000 1.236 4 Q HN 0.443 nan 8.270 nan 0.000 0.444 5 V N 3.996 123.810 119.914 -0.167 0.000 2.357 5 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 5 V C -0.542 175.412 176.094 -0.233 0.000 1.018 5 V CA -0.511 61.662 62.300 -0.211 0.000 0.841 5 V CB 1.320 33.070 31.823 -0.121 0.000 0.991 5 V HN 0.867 nan 8.190 nan 0.000 0.437 6 S N 2.457 117.911 115.700 -0.411 0.000 2.600 6 S HA 0.684 5.154 4.470 -0.000 0.000 0.300 6 S C -0.014 174.509 174.600 -0.129 0.000 1.087 6 S CA -0.724 57.301 58.200 -0.292 0.000 0.965 6 S CB 2.065 65.065 63.200 -0.334 0.000 1.089 6 S HN 0.892 nan 8.310 nan 0.000 0.496 7 S N 1.170 116.895 115.700 0.042 0.000 2.616 7 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 7 S C -0.596 174.144 174.600 0.234 0.000 1.234 7 S CA -0.864 57.414 58.200 0.130 0.000 1.028 7 S CB 0.372 63.615 63.200 0.071 0.000 0.988 7 S HN 0.661 nan 8.310 nan 0.000 0.522 8 Q N 0.942 120.856 119.800 0.190 0.000 2.259 8 Q HA 0.306 4.646 4.340 -0.000 0.000 0.246 8 Q C -0.467 175.552 176.000 0.031 0.000 0.920 8 Q CA -0.544 55.307 55.803 0.080 0.000 0.895 8 Q CB 1.098 29.843 28.738 0.010 0.000 1.220 8 Q HN 0.669 nan 8.270 nan 0.000 0.439 9 K N 2.278 122.676 120.400 -0.003 0.000 2.220 9 K HA 0.153 4.473 4.320 -0.000 0.000 0.283 9 K C -1.025 175.555 176.600 -0.034 0.000 1.098 9 K CA -0.236 56.047 56.287 -0.006 0.000 0.928 9 K CB 0.218 32.710 32.500 -0.013 0.000 1.214 9 K HN 0.381 nan 8.250 nan 0.000 0.442 10 V N 5.010 124.903 119.914 -0.035 0.000 2.421 10 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 10 V C 1.448 177.408 176.094 -0.224 0.000 1.031 10 V CA 0.214 62.426 62.300 -0.147 0.000 1.032 10 V CB 0.721 32.429 31.823 -0.192 0.000 1.009 10 V HN 1.019 nan 8.190 nan 0.000 0.477 11 G N 4.261 112.938 108.800 -0.206 0.000 2.670 11 G HA2 0.213 4.173 3.960 -0.000 0.000 0.215 11 G HA3 0.213 4.173 3.960 -0.000 0.000 0.215 11 G C 0.663 175.446 174.900 -0.195 0.000 1.359 11 G CA 0.514 45.535 45.100 -0.132 0.000 0.897 11 G HN 0.934 nan 8.290 nan 0.000 0.552 12 A N 0.311 123.027 122.820 -0.174 0.000 2.363 12 A HA 0.587 4.907 4.320 -0.000 0.000 0.270 12 A C -0.356 177.080 177.584 -0.248 0.000 1.121 12 A CA -0.414 51.563 52.037 -0.101 0.000 0.800 12 A CB 0.027 19.004 19.000 -0.038 0.000 1.052 12 A HN 0.560 nan 8.150 nan 0.000 0.493 13 H N 1.106 120.175 119.070 -0.003 0.000 2.499 13 H HA 0.286 4.842 4.556 -0.000 0.000 0.340 13 H C -0.054 175.273 175.328 -0.001 0.000 1.148 13 H CA -0.501 55.546 56.048 -0.001 0.000 1.215 13 H CB 1.585 31.347 29.762 0.000 0.000 1.529 13 H HN 0.912 nan 8.280 nan 0.000 0.510 24 T N 1.282 115.858 114.554 0.038 0.000 2.814 24 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 24 T C -0.181 174.546 174.700 0.044 0.000 0.956 24 T CA -0.507 61.618 62.100 0.043 0.000 1.123 24 T CB -0.876 68.013 68.868 0.036 0.000 0.902 24 T HN 0.480 nan 8.240 nan 0.000 0.528 25 I N 6.074 126.674 120.570 0.051 0.000 2.342 25 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 25 I C 0.540 176.706 176.117 0.081 0.000 1.010 25 I CA -0.889 60.443 61.300 0.053 0.000 1.308 25 I CB 0.849 38.873 38.000 0.039 0.000 1.400 25 I HN 0.574 nan 8.210 nan 0.000 0.488 26 N N 5.302 124.053 118.700 0.084 0.000 2.471 26 N HA 0.548 5.287 4.740 -0.000 0.000 0.288 26 N C -1.072 174.550 175.510 0.187 0.000 1.220 26 N CA -0.485 52.631 53.050 0.111 0.000 0.893 26 N CB 1.983 40.484 38.487 0.023 0.000 1.256 26 N HN 0.518 nan 8.380 nan 0.000 0.534 27 Y N -2.613 117.683 120.300 -0.006 0.000 2.581 27 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 27 Y C -0.872 175.025 175.900 -0.006 0.000 1.036 27 Y CA -0.940 57.157 58.100 -0.005 0.000 1.042 27 Y CB 0.712 39.168 38.460 -0.007 0.000 1.289 27 Y HN 0.217 nan 8.280 nan 0.000 0.471 28 T N 2.098 116.627 114.554 -0.041 0.000 2.855 28 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 28 T C -0.955 173.711 174.700 -0.058 0.000 1.007 28 T CA -0.631 61.404 62.100 -0.108 0.000 1.009 28 T CB 1.351 70.201 68.868 -0.029 0.000 0.983 28 T HN 0.731 nan 8.240 nan 0.000 0.455 29 T N 3.045 117.529 114.554 -0.117 0.000 2.879 29 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 29 T C -0.521 174.101 174.700 -0.131 0.000 0.993 29 T CA -0.505 61.543 62.100 -0.086 0.000 0.975 29 T CB 0.747 69.566 68.868 -0.081 0.000 0.981 29 T HN 0.430 nan 8.240 nan 0.000 0.439 30 I N 3.057 123.503 120.570 -0.208 0.000 2.436 30 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 30 I C 0.009 175.768 176.117 -0.597 0.000 1.010 30 I CA -0.798 60.327 61.300 -0.291 0.000 1.098 30 I CB 1.724 39.627 38.000 -0.161 0.000 1.266 30 I HN 0.558 nan 8.210 nan 0.000 0.434 31 N N 4.627 123.101 118.700 -0.377 0.000 2.470 31 N HA 0.142 4.882 4.740 -0.000 0.000 0.268 31 N C -0.367 174.945 175.510 -0.329 0.000 1.136 31 N CA -0.252 52.589 53.050 -0.349 0.000 0.961 31 N CB 0.905 39.320 38.487 -0.120 0.000 1.067 31 N HN 0.495 nan 8.380 nan 0.000 0.468 32 Y N 0.879 121.138 120.300 -0.069 0.000 2.478 32 Y HA 0.183 4.733 4.550 -0.000 0.000 0.261 32 Y C -0.419 175.216 175.900 -0.442 0.000 1.127 32 Y CA -0.141 57.778 58.100 -0.301 0.000 1.288 32 Y CB -0.056 38.106 38.460 -0.495 0.000 1.084 32 Y HN 0.484 nan 8.280 nan 0.000 0.530 33 Y N -1.018 119.347 120.300 0.108 0.000 2.524 33 Y HA 0.410 4.960 4.550 -0.000 0.000 0.344 33 Y C 1.412 177.334 175.900 0.037 0.000 1.012 33 Y CA -1.738 56.406 58.100 0.073 0.000 1.068 33 Y CB 1.225 39.726 38.460 0.068 0.000 1.249 33 Y HN -0.318 nan 8.280 nan 0.000 0.468 34 R N 0.363 120.984 120.500 0.202 0.000 2.148 34 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 34 R C -0.727 175.629 176.300 0.093 0.000 1.103 34 R CA 1.057 57.225 56.100 0.113 0.000 0.983 34 R CB 0.051 30.403 30.300 0.086 0.000 0.874 34 R HN 0.703 nan 8.270 nan 0.000 0.451 35 D N 0.272 120.734 120.400 0.105 0.000 2.280 35 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 35 D C 0.759 177.087 176.300 0.046 0.000 1.129 35 D CA 0.134 54.166 54.000 0.054 0.000 0.848 35 D CB 1.920 42.733 40.800 0.023 0.000 1.107 35 D HN 0.208 nan 8.370 nan 0.000 0.471 36 S N 1.713 117.433 115.700 0.033 0.000 2.440 36 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 36 S C 1.936 176.545 174.600 0.015 0.000 1.010 36 S CA 0.777 58.994 58.200 0.027 0.000 0.972 36 S CB -0.104 63.109 63.200 0.021 0.000 0.774 36 S HN 0.546 nan 8.310 nan 0.000 0.501 37 A N 1.682 124.503 122.820 0.002 0.000 1.978 37 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 37 A C 2.384 179.947 177.584 -0.036 0.000 1.170 37 A CA 1.756 53.784 52.037 -0.015 0.000 0.636 37 A CB -1.016 17.970 19.000 -0.024 0.000 0.810 37 A HN 0.560 nan 8.150 nan 0.000 0.448 38 S N 0.483 116.152 115.700 -0.052 0.000 2.489 38 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 38 S C 0.576 175.173 174.600 -0.006 0.000 0.995 38 S CA -0.084 58.048 58.200 -0.112 0.000 0.934 38 S CB -0.357 62.683 63.200 -0.267 0.000 0.771 38 S HN 0.647 nan 8.310 nan 0.000 0.522 39 N N 2.319 121.039 118.700 0.033 0.000 2.441 39 N HA 0.315 5.055 4.740 -0.000 0.000 0.251 39 N C 0.111 175.641 175.510 0.033 0.000 1.242 39 N CA 0.136 53.214 53.050 0.045 0.000 0.898 39 N CB 0.255 38.760 38.487 0.029 0.000 1.100 39 N HN 0.259 nan 8.380 nan 0.000 0.443 40 A N 0.850 123.694 122.820 0.040 0.000 2.346 40 A HA 0.522 4.842 4.320 -0.000 0.000 0.255 40 A C 0.250 177.851 177.584 0.029 0.000 1.113 40 A CA -0.213 51.845 52.037 0.036 0.000 0.798 40 A CB -0.158 18.869 19.000 0.046 0.000 1.073 40 A HN 0.725 nan 8.150 nan 0.000 0.502 41 A N 0.116 122.951 122.820 0.025 0.000 2.362 41 A HA 0.473 4.793 4.320 -0.000 0.000 0.276 41 A C 1.402 179.005 177.584 0.032 0.000 1.153 41 A CA 0.283 52.334 52.037 0.023 0.000 0.813 41 A CB -0.017 18.991 19.000 0.013 0.000 1.081 41 A HN 1.822 nan 8.150 nan 0.000 0.507 42 S N 2.269 117.991 115.700 0.037 0.000 2.419 42 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 42 S C 0.933 175.559 174.600 0.042 0.000 1.016 42 S CA 1.182 59.414 58.200 0.054 0.000 0.974 42 S CB -0.290 62.938 63.200 0.048 0.000 0.786 42 S HN 0.770 nan 8.310 nan 0.000 0.492 43 K N -0.040 120.366 120.400 0.010 0.000 3.274 43 K HA -0.204 4.116 4.320 -0.000 0.000 0.305 43 K C -0.635 175.934 176.600 -0.050 0.000 1.225 43 K CA 1.238 57.514 56.287 -0.019 0.000 0.904 43 K CB -2.394 30.090 32.500 -0.027 0.000 1.227 43 K HN 0.747 nan 8.250 nan 0.000 0.453 44 Q N 1.635 121.405 119.800 -0.051 0.000 3.006 44 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 44 Q C -0.462 175.388 176.000 -0.249 0.000 1.356 44 Q CA -0.063 55.663 55.803 -0.127 0.000 1.070 44 Q CB 0.546 29.252 28.738 -0.053 0.000 1.507 44 Q HN 0.076 nan 8.270 nan 0.000 0.568 45 D N 0.627 120.850 120.400 -0.296 0.000 2.217 45 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 45 D C -0.409 175.573 176.300 -0.530 0.000 1.008 45 D CA -0.299 53.529 54.000 -0.286 0.000 0.914 45 D CB 1.174 41.915 40.800 -0.097 0.000 1.182 45 D HN 0.124 nan 8.370 nan 0.000 0.451 46 F N 0.255 120.217 119.950 0.019 0.000 2.399 46 F HA 0.281 4.808 4.527 -0.000 0.000 0.328 46 F C 1.171 176.984 175.800 0.022 0.000 1.084 46 F CA -0.371 57.640 58.000 0.019 0.000 1.053 46 F CB 1.342 40.352 39.000 0.016 0.000 1.209 46 F HN -0.005 nan 8.300 nan 0.000 0.502 47 S N 0.631 116.451 115.700 0.200 0.000 2.687 47 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 47 S C -0.718 173.964 174.600 0.136 0.000 1.170 47 S CA -0.821 57.457 58.200 0.130 0.000 1.008 47 S CB 1.601 64.851 63.200 0.084 0.000 1.026 47 S HN 0.620 nan 8.310 nan 0.000 0.541 48 Q N 0.396 120.256 119.800 0.100 0.000 2.501 48 Q HA 0.528 4.868 4.340 -0.000 0.000 0.288 48 Q C -1.709 174.328 176.000 0.062 0.000 1.051 48 Q CA -0.958 54.890 55.803 0.075 0.000 0.788 48 Q CB 1.119 29.896 28.738 0.065 0.000 1.469 48 Q HN 0.455 nan 8.270 nan 0.000 0.416 49 D N 1.186 121.607 120.400 0.036 0.000 2.389 49 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 49 D C -1.542 174.775 176.300 0.028 0.000 1.128 49 D CA -1.704 52.313 54.000 0.027 0.000 0.884 49 D CB 1.169 41.973 40.800 0.007 0.000 1.194 49 D HN 0.366 nan 8.370 nan 0.000 0.441 50 P HA 0.016 nan 4.420 nan 0.000 0.241 50 P C 1.117 178.437 177.300 0.032 0.000 1.191 50 P CA 0.191 63.363 63.100 0.119 0.000 0.771 50 P CB 0.220 32.007 31.700 0.146 0.000 0.929 51 S N 1.585 117.267 115.700 -0.031 0.000 2.389 51 S HA -0.244 4.226 4.470 -0.000 0.000 0.231 51 S C 1.745 176.261 174.600 -0.141 0.000 1.052 51 S CA 2.054 60.217 58.200 -0.062 0.000 1.053 51 S CB -0.702 62.463 63.200 -0.059 0.000 0.886 51 S HN 0.519 nan 8.310 nan 0.000 0.456 52 K N 0.134 120.342 120.400 -0.320 0.000 2.281 52 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 52 K C 1.121 177.439 176.600 -0.469 0.000 1.046 52 K CA 1.497 57.508 56.287 -0.461 0.000 0.938 52 K CB -0.365 31.726 32.500 -0.683 0.000 0.737 52 K HN 0.391 nan 8.250 nan 0.000 0.458 53 F N 1.346 121.300 119.950 0.006 0.000 2.514 53 F HA 0.086 4.613 4.527 -0.000 0.000 0.281 53 F C 2.635 178.438 175.800 0.005 0.000 1.060 53 F CA 0.804 58.808 58.000 0.005 0.000 1.397 53 F CB -0.601 38.402 39.000 0.006 0.000 1.129 53 F HN 0.116 nan 8.300 nan 0.000 0.620 54 T N -2.232 112.421 114.554 0.165 0.000 3.009 54 T HA 0.064 4.414 4.350 -0.000 0.000 0.258 54 T C 0.809 175.539 174.700 0.050 0.000 1.063 54 T CA 0.779 62.938 62.100 0.099 0.000 1.139 54 T CB -0.242 68.677 68.868 0.085 0.000 0.890 54 T HN 0.215 nan 8.240 nan 0.000 0.471 55 E N 1.757 121.971 120.200 0.022 0.000 3.846 55 E HA 0.224 4.574 4.350 -0.000 0.000 0.216 55 E C -2.357 174.237 176.600 -0.010 0.000 1.092 55 E CA -1.602 54.801 56.400 0.006 0.000 1.370 55 E CB 1.224 30.924 29.700 -0.001 0.000 1.227 55 E HN 0.346 nan 8.360 nan 0.000 0.442 56 P HA -0.045 nan 4.420 nan 0.000 0.269 56 P C 0.172 177.465 177.300 -0.010 0.000 1.376 56 P CA 0.407 63.496 63.100 -0.017 0.000 0.775 56 P CB -0.780 30.921 31.700 0.001 0.000 1.345 57 I N -3.719 116.847 120.570 -0.007 0.000 2.581 57 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 57 I C 1.593 177.704 176.117 -0.009 0.000 1.047 57 I CA -0.825 60.472 61.300 -0.004 0.000 1.374 57 I CB 1.258 39.258 38.000 -0.001 0.000 1.423 57 I HN -0.291 nan 8.210 nan 0.000 0.549 58 K N 2.149 122.545 120.400 -0.007 0.000 2.026 58 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 58 K C 0.046 176.642 176.600 -0.008 0.000 1.048 58 K CA 1.249 57.531 56.287 -0.008 0.000 0.929 58 K CB 0.138 32.634 32.500 -0.006 0.000 0.713 58 K HN 0.729 nan 8.250 nan 0.000 0.439 59 D N 1.537 121.933 120.400 -0.006 0.000 2.347 59 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 59 D C -0.747 175.550 176.300 -0.005 0.000 1.149 59 D CA -0.195 53.802 54.000 -0.005 0.000 0.850 59 D CB 1.542 42.340 40.800 -0.003 0.000 1.061 59 D HN -0.146 nan 8.370 nan 0.000 0.487 60 V N 3.031 122.941 119.914 -0.007 0.000 2.886 60 V HA -0.217 3.903 4.120 -0.000 0.000 0.294 60 V C 0.477 176.569 176.094 -0.003 0.000 1.219 60 V CA 0.576 62.872 62.300 -0.006 0.000 1.334 60 V CB -0.297 31.522 31.823 -0.007 0.000 0.828 60 V HN 0.346 nan 8.190 nan 0.000 0.480 61 L N 7.695 128.916 121.223 -0.002 0.000 2.281 61 L HA 0.575 4.915 4.340 -0.000 0.000 0.285 61 L C -0.249 176.621 176.870 0.001 0.000 1.074 61 L CA 0.278 55.118 54.840 0.000 0.000 0.817 61 L CB 0.675 42.735 42.059 0.002 0.000 1.168 61 L HN 0.448 nan 8.230 nan 0.000 0.434 62 I N 5.762 126.333 120.570 0.001 0.000 2.287 62 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 62 I C 1.318 177.437 176.117 0.003 0.000 1.069 62 I CA -0.209 61.092 61.300 0.002 0.000 1.237 62 I CB 1.008 39.008 38.000 0.001 0.000 1.418 62 I HN 0.825 nan 8.210 nan 0.000 0.481 63 K N 2.742 123.144 120.400 0.004 0.000 2.362 63 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 63 K C 1.273 177.876 176.600 0.004 0.000 1.045 63 K CA 1.886 58.176 56.287 0.005 0.000 0.936 63 K CB -0.421 32.083 32.500 0.006 0.000 0.747 63 K HN 0.674 nan 8.250 nan 0.000 0.467 64 T N -2.154 112.402 114.554 0.003 0.000 3.067 64 T HA 0.285 4.635 4.350 -0.000 0.000 0.257 64 T C 0.964 175.665 174.700 0.003 0.000 1.105 64 T CA -0.017 62.085 62.100 0.003 0.000 1.104 64 T CB 0.088 68.958 68.868 0.003 0.000 0.925 64 T HN 0.338 nan 8.240 nan 0.000 0.498 65 A N 2.794 125.616 122.820 0.003 0.000 2.286 65 A HA 0.624 4.944 4.320 -0.000 0.000 0.286 65 A C -2.269 175.316 177.584 0.003 0.000 1.097 65 A CA -1.833 50.206 52.037 0.002 0.000 0.821 65 A CB -0.220 18.781 19.000 0.002 0.000 1.076 65 A HN 0.248 nan 8.150 nan 0.000 0.490 66 P HA 0.008 nan 4.420 nan 0.000 0.261 66 P C 0.523 177.824 177.300 0.003 0.000 1.183 66 P CA 0.153 63.255 63.100 0.003 0.000 0.761 66 P CB 0.242 31.944 31.700 0.002 0.000 0.785 67 M N 4.210 123.812 119.600 0.003 0.000 2.279 67 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 67 M C 0.028 176.330 176.300 0.003 0.000 1.062 67 M CA 1.781 57.083 55.300 0.004 0.000 1.099 67 M CB -0.214 32.389 32.600 0.005 0.000 1.394 67 M HN 0.247 nan 8.290 nan 0.000 0.426 68 L N 0.855 122.080 121.223 0.003 0.000 2.349 68 L HA 0.457 4.796 4.340 -0.000 0.000 0.278 68 L C -0.466 176.405 176.870 0.002 0.000 0.996 68 L CA -0.470 54.371 54.840 0.003 0.000 0.825 68 L CB 1.449 43.510 42.059 0.003 0.000 1.243 68 L HN 0.222 nan 8.230 nan 0.000 0.412 69 N N 0.000 118.701 118.700 0.002 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 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000