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 1ar6_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 0.000 174.875 174.900 -0.041 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 3 A N 0.507 123.304 122.820 -0.039 0.000 2.477 3 A HA 0.609 4.929 4.320 -0.000 0.000 0.246 3 A C 0.242 177.785 177.584 -0.069 0.000 1.078 3 A CA 0.288 52.292 52.037 -0.054 0.000 0.770 3 A CB 0.734 19.710 19.000 -0.040 0.000 1.011 3 A HN 0.489 nan 8.150 nan 0.000 0.494 4 Q N 2.161 121.904 119.800 -0.096 0.000 2.325 4 Q HA 0.540 4.880 4.340 -0.000 0.000 0.262 4 Q C -1.512 174.380 176.000 -0.180 0.000 0.968 4 Q CA -0.279 55.454 55.803 -0.117 0.000 0.877 4 Q CB 1.456 30.128 28.738 -0.111 0.000 1.253 4 Q HN 0.455 nan 8.270 nan 0.000 0.448 5 V N 3.887 123.699 119.914 -0.170 0.000 2.357 5 V HA 0.652 4.772 4.120 -0.000 0.000 0.284 5 V C -0.526 175.425 176.094 -0.239 0.000 1.018 5 V CA -0.467 61.705 62.300 -0.213 0.000 0.841 5 V CB 1.266 33.017 31.823 -0.120 0.000 0.991 5 V HN 0.889 nan 8.190 nan 0.000 0.437 6 S N 2.352 117.803 115.700 -0.415 0.000 2.634 6 S HA 0.680 5.150 4.470 -0.000 0.000 0.296 6 S C -0.129 174.403 174.600 -0.113 0.000 1.104 6 S CA -0.779 57.251 58.200 -0.284 0.000 0.920 6 S CB 2.087 65.097 63.200 -0.316 0.000 1.111 6 S HN 0.878 nan 8.310 nan 0.000 0.493 7 S N 0.995 116.729 115.700 0.057 0.000 2.554 7 S HA 0.457 4.927 4.470 -0.000 0.000 0.278 7 S C -0.548 174.195 174.600 0.238 0.000 1.242 7 S CA -0.876 57.410 58.200 0.143 0.000 1.051 7 S CB 0.368 63.615 63.200 0.079 0.000 0.986 7 S HN 0.650 nan 8.310 nan 0.000 0.502 8 Q N 1.193 121.114 119.800 0.203 0.000 2.299 8 Q HA 0.262 4.602 4.340 -0.000 0.000 0.246 8 Q C -0.314 175.708 176.000 0.037 0.000 0.935 8 Q CA -0.399 55.450 55.803 0.078 0.000 0.887 8 Q CB 0.917 29.663 28.738 0.013 0.000 1.223 8 Q HN 0.662 nan 8.270 nan 0.000 0.439 9 K N 2.326 122.726 120.400 -0.000 0.000 2.219 9 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 9 K C -1.052 175.536 176.600 -0.021 0.000 1.104 9 K CA -0.264 56.024 56.287 0.002 0.000 0.925 9 K CB 0.236 32.731 32.500 -0.009 0.000 1.261 9 K HN 0.378 nan 8.250 nan 0.000 0.445 10 V N 4.716 124.624 119.914 -0.009 0.000 2.446 10 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 10 V C 1.428 177.404 176.094 -0.197 0.000 1.030 10 V CA 0.243 62.479 62.300 -0.107 0.000 1.033 10 V CB 0.812 32.574 31.823 -0.102 0.000 0.993 10 V HN 1.007 nan 8.190 nan 0.000 0.477 11 G N 4.083 112.744 108.800 -0.232 0.000 2.648 11 G HA2 0.290 4.250 3.960 -0.000 0.000 0.217 11 G HA3 0.290 4.250 3.960 -0.000 0.000 0.217 11 G C 0.600 175.314 174.900 -0.309 0.000 1.386 11 G CA 0.462 45.455 45.100 -0.179 0.000 0.920 11 G HN 0.954 nan 8.290 nan 0.000 0.540 12 A N 0.419 123.090 122.820 -0.250 0.000 2.363 12 A HA 0.592 4.912 4.320 -0.000 0.000 0.270 12 A C -0.386 176.999 177.584 -0.330 0.000 1.121 12 A CA -0.445 51.480 52.037 -0.186 0.000 0.800 12 A CB 0.007 18.968 19.000 -0.065 0.000 1.052 12 A HN 0.560 nan 8.150 nan 0.000 0.493 13 H N 1.287 120.355 119.070 -0.003 0.000 2.499 13 H HA 0.281 4.837 4.556 -0.000 0.000 0.340 13 H C -0.011 175.317 175.328 -0.001 0.000 1.148 13 H CA -0.477 55.571 56.048 -0.001 0.000 1.215 13 H CB 1.525 31.287 29.762 0.000 0.000 1.529 13 H HN 0.906 nan 8.280 nan 0.000 0.510 24 T N 2.002 116.578 114.554 0.037 0.000 2.794 24 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 24 T C -0.064 174.666 174.700 0.048 0.000 0.949 24 T CA -0.510 61.617 62.100 0.045 0.000 1.101 24 T CB -0.693 68.198 68.868 0.038 0.000 0.905 24 T HN 0.489 nan 8.240 nan 0.000 0.516 25 I N 5.879 126.484 120.570 0.058 0.000 2.395 25 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 25 I C 0.560 176.730 176.117 0.088 0.000 1.023 25 I CA -0.852 60.484 61.300 0.061 0.000 1.350 25 I CB 0.801 38.831 38.000 0.051 0.000 1.409 25 I HN 0.556 nan 8.210 nan 0.000 0.507 26 N N 5.154 123.907 118.700 0.089 0.000 2.471 26 N HA 0.543 5.283 4.740 -0.000 0.000 0.288 26 N C -1.085 174.538 175.510 0.189 0.000 1.220 26 N CA -0.472 52.647 53.050 0.115 0.000 0.893 26 N CB 1.991 40.495 38.487 0.028 0.000 1.256 26 N HN 0.518 nan 8.380 nan 0.000 0.534 27 Y N -2.591 117.707 120.300 -0.003 0.000 2.553 27 Y HA 0.652 5.202 4.550 -0.000 0.000 0.347 27 Y C -0.870 175.028 175.900 -0.004 0.000 1.019 27 Y CA -0.921 57.178 58.100 -0.002 0.000 1.032 27 Y CB 0.724 39.181 38.460 -0.005 0.000 1.284 27 Y HN 0.219 nan 8.280 nan 0.000 0.466 28 T N 2.305 116.833 114.554 -0.044 0.000 2.859 28 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 28 T C -0.940 173.726 174.700 -0.056 0.000 1.005 28 T CA -0.631 61.402 62.100 -0.110 0.000 1.025 28 T CB 1.370 70.220 68.868 -0.030 0.000 0.977 28 T HN 0.737 nan 8.240 nan 0.000 0.458 29 T N 2.840 117.325 114.554 -0.115 0.000 2.928 29 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 29 T C -0.589 174.032 174.700 -0.131 0.000 1.000 29 T CA -0.522 61.527 62.100 -0.085 0.000 0.989 29 T CB 0.823 69.643 68.868 -0.080 0.000 1.005 29 T HN 0.439 nan 8.240 nan 0.000 0.442 30 I N 2.963 123.405 120.570 -0.214 0.000 2.436 30 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 30 I C -0.104 175.650 176.117 -0.604 0.000 1.010 30 I CA -0.809 60.312 61.300 -0.299 0.000 1.098 30 I CB 1.787 39.681 38.000 -0.176 0.000 1.266 30 I HN 0.568 nan 8.210 nan 0.000 0.434 31 N N 4.763 123.238 118.700 -0.374 0.000 2.458 31 N HA 0.151 4.891 4.740 -0.000 0.000 0.270 31 N C -0.349 174.978 175.510 -0.305 0.000 1.102 31 N CA -0.286 52.560 53.050 -0.340 0.000 0.967 31 N CB 0.928 39.347 38.487 -0.113 0.000 1.078 31 N HN 0.492 nan 8.380 nan 0.000 0.471 32 Y N 0.900 121.175 120.300 -0.043 0.000 2.500 32 Y HA 0.169 4.719 4.550 -0.000 0.000 0.270 32 Y C -0.367 175.286 175.900 -0.410 0.000 1.134 32 Y CA -0.104 57.835 58.100 -0.268 0.000 1.293 32 Y CB -0.085 38.106 38.460 -0.448 0.000 1.063 32 Y HN 0.485 nan 8.280 nan 0.000 0.534 33 Y N -1.147 119.218 120.300 0.109 0.000 2.524 33 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 33 Y C 1.400 177.322 175.900 0.037 0.000 1.012 33 Y CA -1.701 56.443 58.100 0.074 0.000 1.068 33 Y CB 1.231 39.732 38.460 0.069 0.000 1.249 33 Y HN -0.339 nan 8.280 nan 0.000 0.468 34 R N 0.325 120.947 120.500 0.203 0.000 2.115 34 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 34 R C -0.714 175.642 176.300 0.094 0.000 1.111 34 R CA 1.017 57.186 56.100 0.114 0.000 0.976 34 R CB 0.051 30.403 30.300 0.087 0.000 0.870 34 R HN 0.699 nan 8.270 nan 0.000 0.445 35 D N 0.462 120.924 120.400 0.104 0.000 2.313 35 D HA -0.001 4.638 4.640 -0.000 0.000 0.239 35 D C 0.792 177.118 176.300 0.043 0.000 1.142 35 D CA 0.173 54.205 54.000 0.052 0.000 0.847 35 D CB 1.894 42.707 40.800 0.022 0.000 1.082 35 D HN 0.231 nan 8.370 nan 0.000 0.480 36 S N 1.883 117.601 115.700 0.031 0.000 2.420 36 S HA -0.233 4.237 4.470 -0.000 0.000 0.237 36 S C 1.955 176.562 174.600 0.012 0.000 1.023 36 S CA 0.860 59.075 58.200 0.025 0.000 0.991 36 S CB -0.120 63.092 63.200 0.020 0.000 0.792 36 S HN 0.550 nan 8.310 nan 0.000 0.488 37 A N 1.692 124.511 122.820 -0.001 0.000 1.978 37 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 37 A C 2.404 179.964 177.584 -0.040 0.000 1.170 37 A CA 1.778 53.804 52.037 -0.017 0.000 0.636 37 A CB -1.075 17.911 19.000 -0.025 0.000 0.810 37 A HN 0.559 nan 8.150 nan 0.000 0.448 38 S N 0.543 116.207 115.700 -0.061 0.000 2.453 38 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 38 S C 0.611 175.196 174.600 -0.025 0.000 1.005 38 S CA 0.051 58.173 58.200 -0.131 0.000 0.949 38 S CB -0.393 62.634 63.200 -0.289 0.000 0.774 38 S HN 0.662 nan 8.310 nan 0.000 0.510 39 N N 2.222 120.936 118.700 0.023 0.000 2.441 39 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 39 N C 0.074 175.601 175.510 0.028 0.000 1.242 39 N CA 0.123 53.197 53.050 0.039 0.000 0.898 39 N CB 0.248 38.750 38.487 0.026 0.000 1.100 39 N HN 0.249 nan 8.380 nan 0.000 0.443 40 A N 0.766 123.607 122.820 0.036 0.000 2.366 40 A HA 0.506 4.826 4.320 -0.000 0.000 0.250 40 A C 0.272 177.872 177.584 0.027 0.000 1.099 40 A CA -0.230 51.827 52.037 0.034 0.000 0.794 40 A CB -0.151 18.875 19.000 0.045 0.000 1.056 40 A HN 0.733 nan 8.150 nan 0.000 0.499 41 A N 0.267 123.101 122.820 0.023 0.000 2.362 41 A HA 0.472 4.792 4.320 -0.000 0.000 0.276 41 A C 1.392 178.994 177.584 0.030 0.000 1.153 41 A CA 0.267 52.317 52.037 0.021 0.000 0.813 41 A CB -0.040 18.967 19.000 0.011 0.000 1.081 41 A HN 1.815 nan 8.150 nan 0.000 0.507 42 S N 2.251 117.972 115.700 0.036 0.000 2.423 42 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 42 S C 0.900 175.525 174.600 0.042 0.000 1.014 42 S CA 1.084 59.317 58.200 0.055 0.000 0.965 42 S CB -0.278 62.951 63.200 0.048 0.000 0.785 42 S HN 0.764 nan 8.310 nan 0.000 0.495 43 K N -0.014 120.390 120.400 0.008 0.000 3.193 43 K HA -0.205 4.115 4.320 -0.000 0.000 0.294 43 K C -0.676 175.892 176.600 -0.054 0.000 1.185 43 K CA 1.210 57.483 56.287 -0.022 0.000 0.866 43 K CB -2.432 30.050 32.500 -0.030 0.000 1.227 43 K HN 0.748 nan 8.250 nan 0.000 0.467 44 Q N 1.584 121.351 119.800 -0.055 0.000 3.006 44 Q HA 0.145 4.485 4.340 -0.000 0.000 0.260 44 Q C -0.444 175.398 176.000 -0.263 0.000 1.356 44 Q CA -0.090 55.632 55.803 -0.136 0.000 1.070 44 Q CB 0.594 29.296 28.738 -0.059 0.000 1.507 44 Q HN 0.085 nan 8.270 nan 0.000 0.568 45 D N 0.577 120.795 120.400 -0.303 0.000 2.217 45 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 45 D C -0.378 175.602 176.300 -0.534 0.000 1.008 45 D CA -0.292 53.533 54.000 -0.291 0.000 0.914 45 D CB 1.203 41.944 40.800 -0.098 0.000 1.182 45 D HN 0.116 nan 8.370 nan 0.000 0.451 46 F N 0.177 120.139 119.950 0.019 0.000 2.440 46 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 46 F C 1.112 176.925 175.800 0.022 0.000 1.070 46 F CA -0.372 57.639 58.000 0.019 0.000 1.011 46 F CB 1.385 40.395 39.000 0.017 0.000 1.226 46 F HN 0.008 nan 8.300 nan 0.000 0.491 47 S N 0.216 116.045 115.700 0.215 0.000 2.681 47 S HA 0.614 5.084 4.470 -0.000 0.000 0.299 47 S C -0.827 173.855 174.600 0.137 0.000 1.113 47 S CA -0.820 57.460 58.200 0.134 0.000 1.013 47 S CB 1.754 65.007 63.200 0.088 0.000 1.076 47 S HN 0.614 nan 8.310 nan 0.000 0.534 48 Q N 0.433 120.294 119.800 0.101 0.000 2.501 48 Q HA 0.525 4.864 4.340 -0.000 0.000 0.288 48 Q C -1.780 174.258 176.000 0.064 0.000 1.051 48 Q CA -0.919 54.929 55.803 0.076 0.000 0.788 48 Q CB 1.216 29.995 28.738 0.069 0.000 1.469 48 Q HN 0.473 nan 8.270 nan 0.000 0.416 49 D N 1.033 121.456 120.400 0.038 0.000 2.382 49 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 49 D C -1.541 174.780 176.300 0.035 0.000 1.120 49 D CA -1.796 52.222 54.000 0.031 0.000 0.890 49 D CB 1.220 42.026 40.800 0.010 0.000 1.201 49 D HN 0.370 nan 8.370 nan 0.000 0.433 50 P HA -0.015 nan 4.420 nan 0.000 0.229 50 P C 1.239 178.562 177.300 0.038 0.000 1.160 50 P CA 0.280 63.454 63.100 0.123 0.000 0.777 50 P CB 0.164 31.947 31.700 0.138 0.000 0.814 51 S N 1.518 117.205 115.700 -0.022 0.000 2.414 51 S HA -0.276 4.194 4.470 -0.000 0.000 0.241 51 S C 1.763 176.277 174.600 -0.143 0.000 1.079 51 S CA 2.329 60.493 58.200 -0.061 0.000 1.087 51 S CB -0.782 62.383 63.200 -0.060 0.000 0.927 51 S HN 0.532 nan 8.310 nan 0.000 0.456 52 K N 0.153 120.363 120.400 -0.317 0.000 2.280 52 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 52 K C 1.269 177.561 176.600 -0.512 0.000 1.047 52 K CA 1.624 57.630 56.287 -0.468 0.000 0.942 52 K CB -0.386 31.715 32.500 -0.666 0.000 0.739 52 K HN 0.405 nan 8.250 nan 0.000 0.457 53 F N 1.554 121.507 119.950 0.006 0.000 2.453 53 F HA 0.080 4.607 4.527 -0.000 0.000 0.284 53 F C 2.671 178.474 175.800 0.005 0.000 1.065 53 F CA 0.907 58.910 58.000 0.005 0.000 1.411 53 F CB -0.647 38.356 39.000 0.006 0.000 1.131 53 F HN 0.134 nan 8.300 nan 0.000 0.582 54 T N -2.267 112.381 114.554 0.156 0.000 3.009 54 T HA 0.064 4.414 4.350 -0.000 0.000 0.258 54 T C 0.816 175.544 174.700 0.046 0.000 1.063 54 T CA 0.715 62.873 62.100 0.096 0.000 1.139 54 T CB -0.262 68.656 68.868 0.082 0.000 0.890 54 T HN 0.212 nan 8.240 nan 0.000 0.471 55 E N 1.899 122.109 120.200 0.016 0.000 3.896 55 E HA 0.227 4.577 4.350 -0.000 0.000 0.217 55 E C -2.361 174.230 176.600 -0.014 0.000 1.150 55 E CA -1.643 54.758 56.400 0.002 0.000 1.338 55 E CB 1.228 30.926 29.700 -0.003 0.000 1.242 55 E HN 0.358 nan 8.360 nan 0.000 0.435 56 P HA -0.018 nan 4.420 nan 0.000 0.263 56 P C 0.199 177.490 177.300 -0.015 0.000 1.386 56 P CA 0.300 63.385 63.100 -0.024 0.000 0.797 56 P CB -0.727 30.968 31.700 -0.008 0.000 1.381 57 I N -3.725 116.839 120.570 -0.010 0.000 2.662 57 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 57 I C 1.544 177.655 176.117 -0.011 0.000 1.046 57 I CA -0.830 60.466 61.300 -0.007 0.000 1.361 57 I CB 1.311 39.310 38.000 -0.002 0.000 1.429 57 I HN -0.293 nan 8.210 nan 0.000 0.558 58 K N 1.689 122.084 120.400 -0.008 0.000 2.025 58 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 58 K C 0.010 176.604 176.600 -0.009 0.000 1.049 58 K CA 1.142 57.424 56.287 -0.010 0.000 0.933 58 K CB 0.151 32.647 32.500 -0.007 0.000 0.714 58 K HN 0.722 nan 8.250 nan 0.000 0.438 59 D N 1.491 121.888 120.400 -0.007 0.000 2.359 59 D HA 0.073 4.713 4.640 -0.000 0.000 0.230 59 D C -0.722 175.575 176.300 -0.006 0.000 1.118 59 D CA -0.216 53.780 54.000 -0.006 0.000 0.844 59 D CB 1.621 42.419 40.800 -0.004 0.000 1.059 59 D HN -0.155 nan 8.370 nan 0.000 0.493 60 V N 2.902 122.812 119.914 -0.008 0.000 2.814 60 V HA -0.203 3.917 4.120 -0.000 0.000 0.298 60 V C 0.435 176.527 176.094 -0.004 0.000 1.195 60 V CA 0.541 62.836 62.300 -0.007 0.000 1.323 60 V CB -0.197 31.622 31.823 -0.008 0.000 0.842 60 V HN 0.345 nan 8.190 nan 0.000 0.494 61 L N 7.352 128.573 121.223 -0.003 0.000 2.290 61 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 61 L C -0.312 176.558 176.870 0.000 0.000 1.078 61 L CA 0.223 55.063 54.840 -0.000 0.000 0.815 61 L CB 0.724 42.784 42.059 0.002 0.000 1.162 61 L HN 0.432 nan 8.230 nan 0.000 0.435 62 I N 5.532 126.102 120.570 0.001 0.000 2.291 62 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 62 I C 1.348 177.466 176.117 0.002 0.000 1.050 62 I CA -0.176 61.125 61.300 0.001 0.000 1.245 62 I CB 1.120 39.120 38.000 0.001 0.000 1.405 62 I HN 0.838 nan 8.210 nan 0.000 0.478 63 K N 2.872 123.274 120.400 0.003 0.000 2.281 63 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 63 K C 1.305 177.907 176.600 0.004 0.000 1.046 63 K CA 1.885 58.175 56.287 0.004 0.000 0.938 63 K CB -0.428 32.075 32.500 0.006 0.000 0.737 63 K HN 0.678 nan 8.250 nan 0.000 0.458 64 T N -1.919 112.637 114.554 0.003 0.000 3.067 64 T HA 0.257 4.607 4.350 -0.000 0.000 0.261 64 T C 0.999 175.701 174.700 0.003 0.000 1.110 64 T CA 0.038 62.140 62.100 0.003 0.000 1.113 64 T CB 0.024 68.894 68.868 0.003 0.000 0.917 64 T HN 0.344 nan 8.240 nan 0.000 0.499 65 A N 2.868 125.690 122.820 0.002 0.000 2.304 65 A HA 0.602 4.922 4.320 -0.000 0.000 0.271 65 A C -2.235 175.351 177.584 0.002 0.000 1.091 65 A CA -1.797 50.241 52.037 0.002 0.000 0.812 65 A CB -0.240 18.761 19.000 0.001 0.000 1.056 65 A HN 0.255 nan 8.150 nan 0.000 0.489 66 P HA 0.001 nan 4.420 nan 0.000 0.261 66 P C 0.532 177.834 177.300 0.002 0.000 1.183 66 P CA 0.184 63.285 63.100 0.002 0.000 0.761 66 P CB 0.246 31.947 31.700 0.002 0.000 0.785 67 M N 4.341 123.943 119.600 0.003 0.000 2.279 67 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 67 M C 0.064 176.365 176.300 0.003 0.000 1.062 67 M CA 1.779 57.081 55.300 0.003 0.000 1.099 67 M CB -0.179 32.424 32.600 0.004 0.000 1.394 67 M HN 0.236 nan 8.290 nan 0.000 0.426 68 L N 0.925 122.150 121.223 0.003 0.000 2.333 68 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 68 L C -0.442 176.429 176.870 0.002 0.000 1.004 68 L CA -0.461 54.381 54.840 0.002 0.000 0.820 68 L CB 1.443 43.504 42.059 0.003 0.000 1.247 68 L HN 0.256 nan 8.230 nan 0.000 0.416 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