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 1asj_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 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 A N 0.613 123.411 122.820 -0.037 0.000 2.454 3 A HA 0.636 4.955 4.320 -0.000 0.000 0.260 3 A C 0.255 177.799 177.584 -0.067 0.000 1.106 3 A CA 0.066 52.072 52.037 -0.052 0.000 0.780 3 A CB 0.768 19.745 19.000 -0.038 0.000 1.044 3 A HN 0.434 nan 8.150 nan 0.000 0.498 4 Q N 2.326 122.071 119.800 -0.092 0.000 2.278 4 Q HA 0.533 4.873 4.340 -0.000 0.000 0.257 4 Q C -1.360 174.535 176.000 -0.176 0.000 0.928 4 Q CA -0.155 55.581 55.803 -0.113 0.000 0.932 4 Q CB 1.316 29.990 28.738 -0.105 0.000 1.221 4 Q HN 0.452 nan 8.270 nan 0.000 0.434 5 V N 3.938 123.749 119.914 -0.173 0.000 2.409 5 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 5 V C -0.619 175.319 176.094 -0.260 0.000 1.020 5 V CA -0.505 61.661 62.300 -0.223 0.000 0.848 5 V CB 1.508 33.256 31.823 -0.126 0.000 0.990 5 V HN 0.907 nan 8.190 nan 0.000 0.430 6 S N 2.132 117.565 115.700 -0.445 0.000 2.632 6 S HA 0.675 5.145 4.470 -0.000 0.000 0.289 6 S C -0.224 174.299 174.600 -0.128 0.000 1.115 6 S CA -0.800 57.219 58.200 -0.302 0.000 0.889 6 S CB 2.091 65.087 63.200 -0.342 0.000 1.116 6 S HN 0.890 nan 8.310 nan 0.000 0.486 7 S N 0.919 116.651 115.700 0.052 0.000 2.554 7 S HA 0.454 4.924 4.470 -0.000 0.000 0.278 7 S C -0.512 174.241 174.600 0.255 0.000 1.242 7 S CA -0.847 57.439 58.200 0.143 0.000 1.051 7 S CB 0.321 63.570 63.200 0.082 0.000 0.986 7 S HN 0.647 nan 8.310 nan 0.000 0.502 8 Q N 1.208 121.143 119.800 0.224 0.000 2.306 8 Q HA 0.268 4.608 4.340 -0.000 0.000 0.241 8 Q C -0.301 175.727 176.000 0.047 0.000 0.948 8 Q CA -0.437 55.423 55.803 0.094 0.000 0.886 8 Q CB 0.898 29.652 28.738 0.027 0.000 1.227 8 Q HN 0.674 nan 8.270 nan 0.000 0.457 9 K N 2.244 122.648 120.400 0.006 0.000 2.219 9 K HA 0.178 4.498 4.320 -0.000 0.000 0.280 9 K C -1.052 175.538 176.600 -0.016 0.000 1.104 9 K CA -0.294 55.997 56.287 0.007 0.000 0.925 9 K CB 0.324 32.821 32.500 -0.006 0.000 1.261 9 K HN 0.386 nan 8.250 nan 0.000 0.445 10 V N 4.882 124.796 119.914 -0.000 0.000 2.446 10 V HA 0.016 4.136 4.120 -0.000 0.000 0.276 10 V C 1.475 177.452 176.094 -0.195 0.000 1.030 10 V CA 0.282 62.530 62.300 -0.086 0.000 1.033 10 V CB 0.737 32.526 31.823 -0.055 0.000 0.993 10 V HN 1.019 nan 8.190 nan 0.000 0.477 11 G N 4.091 112.751 108.800 -0.233 0.000 2.654 11 G HA2 0.245 4.205 3.960 -0.000 0.000 0.215 11 G HA3 0.245 4.205 3.960 -0.000 0.000 0.215 11 G C 0.639 175.296 174.900 -0.406 0.000 1.310 11 G CA 0.497 45.469 45.100 -0.214 0.000 0.866 11 G HN 0.955 nan 8.290 nan 0.000 0.558 12 A N 0.525 123.152 122.820 -0.322 0.000 2.328 12 A HA 0.595 4.915 4.320 -0.000 0.000 0.284 12 A C -0.408 176.947 177.584 -0.382 0.000 1.160 12 A CA -0.465 51.416 52.037 -0.260 0.000 0.818 12 A CB 0.046 18.986 19.000 -0.100 0.000 1.087 12 A HN 0.537 nan 8.150 nan 0.000 0.504 13 H N 1.212 120.280 119.070 -0.003 0.000 2.499 13 H HA 0.298 4.854 4.556 -0.000 0.000 0.340 13 H C 0.056 175.384 175.328 -0.000 0.000 1.148 13 H CA -0.391 55.657 56.048 -0.001 0.000 1.215 13 H CB 1.592 31.355 29.762 0.000 0.000 1.529 13 H HN 0.927 nan 8.280 nan 0.000 0.510 24 T N 1.100 115.675 114.554 0.035 0.000 2.817 24 T HA 0.585 4.935 4.350 -0.000 0.000 0.293 24 T C -0.330 174.400 174.700 0.050 0.000 0.964 24 T CA -0.612 61.515 62.100 0.044 0.000 1.085 24 T CB -0.691 68.200 68.868 0.037 0.000 0.921 24 T HN 0.477 nan 8.240 nan 0.000 0.502 25 I N 5.805 126.412 120.570 0.062 0.000 2.365 25 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 25 I C 0.592 176.765 176.117 0.094 0.000 1.004 25 I CA -0.924 60.416 61.300 0.066 0.000 1.311 25 I CB 0.957 38.994 38.000 0.061 0.000 1.401 25 I HN 0.555 nan 8.210 nan 0.000 0.491 26 N N 5.122 123.876 118.700 0.089 0.000 2.485 26 N HA 0.520 5.260 4.740 -0.000 0.000 0.280 26 N C -1.052 174.568 175.510 0.183 0.000 1.205 26 N CA -0.421 52.693 53.050 0.106 0.000 0.959 26 N CB 1.938 40.435 38.487 0.017 0.000 1.206 26 N HN 0.514 nan 8.380 nan 0.000 0.545 27 Y N -2.612 117.687 120.300 -0.000 0.000 2.581 27 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 27 Y C -0.817 175.082 175.900 -0.002 0.000 1.036 27 Y CA -0.940 57.160 58.100 -0.000 0.000 1.042 27 Y CB 0.748 39.206 38.460 -0.002 0.000 1.289 27 Y HN 0.199 nan 8.280 nan 0.000 0.471 28 T N 1.881 116.422 114.554 -0.022 0.000 2.855 28 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 28 T C -1.010 173.662 174.700 -0.047 0.000 1.007 28 T CA -0.649 61.393 62.100 -0.096 0.000 1.009 28 T CB 1.431 70.284 68.868 -0.025 0.000 0.983 28 T HN 0.735 nan 8.240 nan 0.000 0.455 29 T N 3.094 117.586 114.554 -0.102 0.000 2.879 29 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 29 T C -0.538 174.085 174.700 -0.128 0.000 0.993 29 T CA -0.515 61.538 62.100 -0.078 0.000 0.975 29 T CB 0.692 69.518 68.868 -0.069 0.000 0.981 29 T HN 0.430 nan 8.240 nan 0.000 0.439 30 I N 3.158 123.600 120.570 -0.213 0.000 2.436 30 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 30 I C -0.058 175.701 176.117 -0.598 0.000 1.010 30 I CA -0.858 60.263 61.300 -0.298 0.000 1.098 30 I CB 1.729 39.621 38.000 -0.180 0.000 1.266 30 I HN 0.561 nan 8.210 nan 0.000 0.434 31 N N 4.869 123.351 118.700 -0.362 0.000 2.430 31 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 31 N C -0.271 175.074 175.510 -0.275 0.000 1.100 31 N CA -0.308 52.548 53.050 -0.322 0.000 0.961 31 N CB 0.891 39.317 38.487 -0.101 0.000 1.075 31 N HN 0.484 nan 8.380 nan 0.000 0.478 32 Y N 0.924 121.210 120.300 -0.023 0.000 2.500 32 Y HA 0.143 4.693 4.550 -0.000 0.000 0.270 32 Y C -0.290 175.389 175.900 -0.369 0.000 1.134 32 Y CA -0.040 57.919 58.100 -0.234 0.000 1.293 32 Y CB -0.159 38.065 38.460 -0.392 0.000 1.063 32 Y HN 0.490 nan 8.280 nan 0.000 0.534 33 Y N -1.155 119.213 120.300 0.113 0.000 2.562 33 Y HA 0.412 4.962 4.550 -0.000 0.000 0.343 33 Y C 1.442 177.366 175.900 0.039 0.000 1.025 33 Y CA -1.653 56.492 58.100 0.075 0.000 1.082 33 Y CB 1.155 39.657 38.460 0.069 0.000 1.264 33 Y HN -0.347 nan 8.280 nan 0.000 0.478 34 R N 0.277 120.897 120.500 0.200 0.000 2.148 34 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 34 R C -0.790 175.565 176.300 0.092 0.000 1.088 34 R CA 0.873 57.040 56.100 0.112 0.000 0.985 34 R CB 0.055 30.407 30.300 0.086 0.000 0.880 34 R HN 0.709 nan 8.270 nan 0.000 0.451 35 D N 0.510 120.971 120.400 0.102 0.000 2.280 35 D HA 0.003 4.643 4.640 -0.000 0.000 0.243 35 D C 0.804 177.129 176.300 0.041 0.000 1.129 35 D CA 0.134 54.165 54.000 0.051 0.000 0.848 35 D CB 1.940 42.754 40.800 0.024 0.000 1.107 35 D HN 0.195 nan 8.370 nan 0.000 0.471 36 S N 1.944 117.662 115.700 0.031 0.000 2.420 36 S HA -0.263 4.207 4.470 -0.000 0.000 0.237 36 S C 1.968 176.575 174.600 0.011 0.000 1.023 36 S CA 0.979 59.193 58.200 0.024 0.000 0.991 36 S CB -0.163 63.048 63.200 0.019 0.000 0.792 36 S HN 0.561 nan 8.310 nan 0.000 0.488 37 A N 1.669 124.489 122.820 -0.000 0.000 1.940 37 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 37 A C 2.440 180.000 177.584 -0.040 0.000 1.176 37 A CA 1.841 53.867 52.037 -0.017 0.000 0.631 37 A CB -1.160 17.825 19.000 -0.025 0.000 0.814 37 A HN 0.564 nan 8.150 nan 0.000 0.446 38 S N 0.517 116.180 115.700 -0.061 0.000 2.447 38 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 38 S C 0.632 175.211 174.600 -0.035 0.000 1.006 38 S CA 0.115 58.234 58.200 -0.133 0.000 0.957 38 S CB -0.430 62.606 63.200 -0.272 0.000 0.773 38 S HN 0.659 nan 8.310 nan 0.000 0.507 39 N N 2.162 120.872 118.700 0.018 0.000 2.441 39 N HA 0.310 5.050 4.740 -0.000 0.000 0.251 39 N C 0.087 175.612 175.510 0.025 0.000 1.242 39 N CA 0.140 53.212 53.050 0.036 0.000 0.898 39 N CB 0.256 38.758 38.487 0.025 0.000 1.100 39 N HN 0.249 nan 8.380 nan 0.000 0.443 40 A N 0.839 123.680 122.820 0.034 0.000 2.409 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.246 40 A C 0.299 177.898 177.584 0.025 0.000 1.099 40 A CA -0.175 51.881 52.037 0.031 0.000 0.789 40 A CB -0.171 18.854 19.000 0.042 0.000 1.053 40 A HN 0.735 nan 8.150 nan 0.000 0.503 41 A N 0.329 123.161 122.820 0.021 0.000 2.362 41 A HA 0.466 4.786 4.320 -0.000 0.000 0.276 41 A C 1.396 178.997 177.584 0.028 0.000 1.153 41 A CA 0.279 52.328 52.037 0.019 0.000 0.813 41 A CB -0.092 18.913 19.000 0.009 0.000 1.081 41 A HN 1.819 nan 8.150 nan 0.000 0.507 42 S N 2.342 118.063 115.700 0.035 0.000 2.447 42 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 42 S C 0.893 175.517 174.600 0.040 0.000 1.006 42 S CA 1.037 59.270 58.200 0.055 0.000 0.957 42 S CB -0.278 62.953 63.200 0.053 0.000 0.773 42 S HN 0.755 nan 8.310 nan 0.000 0.507 43 K N 0.131 120.535 120.400 0.007 0.000 3.193 43 K HA -0.207 4.113 4.320 -0.000 0.000 0.294 43 K C -0.665 175.903 176.600 -0.054 0.000 1.185 43 K CA 1.129 57.402 56.287 -0.023 0.000 0.866 43 K CB -2.480 30.000 32.500 -0.034 0.000 1.227 43 K HN 0.747 nan 8.250 nan 0.000 0.467 44 Q N 1.552 121.322 119.800 -0.051 0.000 2.835 44 Q HA 0.131 4.471 4.340 -0.000 0.000 0.235 44 Q C -0.369 175.478 176.000 -0.255 0.000 1.313 44 Q CA -0.005 55.721 55.803 -0.128 0.000 1.053 44 Q CB 0.548 29.259 28.738 -0.045 0.000 1.443 44 Q HN 0.102 nan 8.270 nan 0.000 0.576 45 D N 0.767 120.973 120.400 -0.323 0.000 2.272 45 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 45 D C -0.471 175.460 176.300 -0.614 0.000 0.990 45 D CA -0.370 53.438 54.000 -0.320 0.000 0.931 45 D CB 1.291 42.026 40.800 -0.108 0.000 1.195 45 D HN 0.134 nan 8.370 nan 0.000 0.477 46 F N 0.338 120.300 119.950 0.019 0.000 2.425 46 F HA 0.253 4.780 4.527 -0.000 0.000 0.331 46 F C 1.075 176.888 175.800 0.022 0.000 1.085 46 F CA -0.463 57.548 58.000 0.019 0.000 1.028 46 F CB 1.596 40.606 39.000 0.017 0.000 1.177 46 F HN 0.002 nan 8.300 nan 0.000 0.487 47 S N 1.217 117.027 115.700 0.182 0.000 2.672 47 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 47 S C -0.601 174.082 174.600 0.139 0.000 1.207 47 S CA -0.785 57.490 58.200 0.125 0.000 1.002 47 S CB 1.428 64.676 63.200 0.079 0.000 0.998 47 S HN 0.652 nan 8.310 nan 0.000 0.542 48 Q N 0.626 120.488 119.800 0.103 0.000 2.501 48 Q HA 0.458 4.798 4.340 -0.000 0.000 0.288 48 Q C -1.729 174.312 176.000 0.068 0.000 1.051 48 Q CA -0.885 54.967 55.803 0.080 0.000 0.788 48 Q CB 1.249 30.031 28.738 0.073 0.000 1.469 48 Q HN 0.450 nan 8.270 nan 0.000 0.416 49 D N 1.544 121.969 120.400 0.042 0.000 2.424 49 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 49 D C -1.515 174.808 176.300 0.038 0.000 1.134 49 D CA -1.656 52.364 54.000 0.033 0.000 0.881 49 D CB 1.250 42.056 40.800 0.010 0.000 1.191 49 D HN 0.367 nan 8.370 nan 0.000 0.445 50 P HA -0.014 nan 4.420 nan 0.000 0.237 50 P C 1.205 178.533 177.300 0.048 0.000 1.178 50 P CA 0.258 63.437 63.100 0.131 0.000 0.766 50 P CB 0.220 32.007 31.700 0.145 0.000 0.876 51 S N 1.523 117.211 115.700 -0.021 0.000 2.399 51 S HA -0.253 4.217 4.470 -0.000 0.000 0.235 51 S C 1.748 176.264 174.600 -0.141 0.000 1.063 51 S CA 2.185 60.350 58.200 -0.059 0.000 1.070 51 S CB -0.718 62.447 63.200 -0.058 0.000 0.904 51 S HN 0.520 nan 8.310 nan 0.000 0.456 52 K N 0.079 120.288 120.400 -0.318 0.000 2.281 52 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 52 K C 1.120 177.411 176.600 -0.515 0.000 1.046 52 K CA 1.540 57.540 56.287 -0.479 0.000 0.938 52 K CB -0.365 31.712 32.500 -0.704 0.000 0.737 52 K HN 0.412 nan 8.250 nan 0.000 0.458 53 F N 1.211 121.164 119.950 0.006 0.000 2.553 53 F HA 0.092 4.619 4.527 -0.000 0.000 0.282 53 F C 2.611 178.414 175.800 0.005 0.000 1.089 53 F CA 0.723 58.726 58.000 0.005 0.000 1.411 53 F CB -0.470 38.533 39.000 0.006 0.000 1.125 53 F HN 0.104 nan 8.300 nan 0.000 0.610 54 T N -2.273 112.383 114.554 0.170 0.000 2.978 54 T HA 0.047 4.397 4.350 -0.000 0.000 0.262 54 T C 0.972 175.702 174.700 0.050 0.000 1.063 54 T CA 0.877 63.037 62.100 0.101 0.000 1.140 54 T CB -0.210 68.711 68.868 0.088 0.000 0.886 54 T HN 0.205 nan 8.240 nan 0.000 0.470 55 E N 1.721 121.934 120.200 0.022 0.000 3.646 55 E HA 0.224 4.574 4.350 -0.000 0.000 0.211 55 E C -2.267 174.327 176.600 -0.011 0.000 1.034 55 E CA -1.557 54.846 56.400 0.005 0.000 1.341 55 E CB 1.087 30.786 29.700 -0.001 0.000 1.202 55 E HN 0.376 nan 8.360 nan 0.000 0.447 56 P HA -0.037 nan 4.420 nan 0.000 0.269 56 P C 0.163 177.455 177.300 -0.013 0.000 1.376 56 P CA 0.372 63.459 63.100 -0.022 0.000 0.775 56 P CB -0.826 30.869 31.700 -0.008 0.000 1.345 57 I N -3.301 117.264 120.570 -0.009 0.000 2.581 57 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 57 I C 1.606 177.717 176.117 -0.010 0.000 1.047 57 I CA -0.739 60.558 61.300 -0.006 0.000 1.374 57 I CB 1.114 39.113 38.000 -0.002 0.000 1.423 57 I HN -0.256 nan 8.210 nan 0.000 0.549 58 K N 2.513 122.908 120.400 -0.008 0.000 2.057 58 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 58 K C 0.050 176.645 176.600 -0.009 0.000 1.049 58 K CA 1.232 57.513 56.287 -0.010 0.000 0.931 58 K CB 0.175 32.671 32.500 -0.007 0.000 0.714 58 K HN 0.725 nan 8.250 nan 0.000 0.440 59 D N 1.487 121.884 120.400 -0.006 0.000 2.412 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.224 59 D C -0.786 175.511 176.300 -0.006 0.000 1.093 59 D CA -0.269 53.727 54.000 -0.006 0.000 0.850 59 D CB 1.636 42.434 40.800 -0.004 0.000 1.046 59 D HN -0.148 nan 8.370 nan 0.000 0.507 60 V N 2.927 122.837 119.914 -0.007 0.000 2.971 60 V HA -0.227 3.893 4.120 -0.000 0.000 0.289 60 V C 0.447 176.538 176.094 -0.004 0.000 1.298 60 V CA 0.675 62.971 62.300 -0.007 0.000 1.374 60 V CB -0.407 31.412 31.823 -0.007 0.000 0.823 60 V HN 0.349 nan 8.190 nan 0.000 0.473 61 L N 7.626 128.847 121.223 -0.002 0.000 2.281 61 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 61 L C -0.225 176.645 176.870 0.001 0.000 1.074 61 L CA 0.229 55.069 54.840 0.000 0.000 0.817 61 L CB 0.696 42.756 42.059 0.002 0.000 1.168 61 L HN 0.438 nan 8.230 nan 0.000 0.434 62 I N 5.669 126.240 120.570 0.001 0.000 2.291 62 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 62 I C 1.354 177.473 176.117 0.003 0.000 1.050 62 I CA -0.288 61.013 61.300 0.002 0.000 1.245 62 I CB 1.025 39.025 38.000 0.001 0.000 1.405 62 I HN 0.825 nan 8.210 nan 0.000 0.478 63 K N 2.936 123.338 120.400 0.004 0.000 2.286 63 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 63 K C 1.279 177.881 176.600 0.004 0.000 1.045 63 K CA 1.879 58.169 56.287 0.005 0.000 0.935 63 K CB -0.467 32.037 32.500 0.006 0.000 0.737 63 K HN 0.702 nan 8.250 nan 0.000 0.460 64 T N -1.914 112.642 114.554 0.004 0.000 3.067 64 T HA 0.265 4.615 4.350 -0.000 0.000 0.261 64 T C 0.997 175.699 174.700 0.003 0.000 1.110 64 T CA 0.048 62.150 62.100 0.003 0.000 1.113 64 T CB 0.069 68.938 68.868 0.003 0.000 0.917 64 T HN 0.349 nan 8.240 nan 0.000 0.499 65 A N 2.702 125.523 122.820 0.003 0.000 2.286 65 A HA 0.640 4.960 4.320 -0.000 0.000 0.286 65 A C -2.308 175.277 177.584 0.002 0.000 1.097 65 A CA -1.874 50.164 52.037 0.002 0.000 0.821 65 A CB -0.149 18.852 19.000 0.002 0.000 1.076 65 A HN 0.238 nan 8.150 nan 0.000 0.490 66 P HA 0.052 nan 4.420 nan 0.000 0.263 66 P C 0.457 177.758 177.300 0.003 0.000 1.195 66 P CA 0.085 63.187 63.100 0.002 0.000 0.762 66 P CB 0.321 32.022 31.700 0.002 0.000 0.799 67 M N 3.896 123.498 119.600 0.003 0.000 2.374 67 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 67 M C -0.036 176.266 176.300 0.003 0.000 1.067 67 M CA 1.678 56.980 55.300 0.004 0.000 1.103 67 M CB -0.172 32.430 32.600 0.005 0.000 1.402 67 M HN 0.234 nan 8.290 nan 0.000 0.444 68 L N 0.986 122.210 121.223 0.003 0.000 2.349 68 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 68 L C -0.456 176.415 176.870 0.002 0.000 0.996 68 L CA -0.477 54.364 54.840 0.002 0.000 0.825 68 L CB 1.384 43.444 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 0.001 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 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000