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 1oop_1_D DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG AHEXXXXXXX XXXIHYTNIN YYKDAASNSA NRQDFTQDPG DATA SEQUENCE KFTEPVKDIM VKSMPALN 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 0.000 174.863 174.900 -0.062 0.000 0.946 2 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 3 A N 0.602 123.387 122.820 -0.057 0.000 2.363 3 A HA 0.781 5.101 4.320 -0.000 0.000 0.270 3 A C 0.161 177.698 177.584 -0.077 0.000 1.121 3 A CA -0.172 51.825 52.037 -0.066 0.000 0.800 3 A CB 0.709 19.681 19.000 -0.046 0.000 1.052 3 A HN 0.507 nan 8.150 nan 0.000 0.493 4 Q N 0.762 120.505 119.800 -0.095 0.000 2.322 4 Q HA 0.555 4.895 4.340 -0.000 0.000 0.265 4 Q C -1.075 174.824 176.000 -0.167 0.000 0.985 4 Q CA -0.485 55.248 55.803 -0.117 0.000 0.849 4 Q CB 2.366 31.037 28.738 -0.112 0.000 1.274 4 Q HN 0.425 nan 8.270 nan 0.000 0.449 5 V N 2.242 122.049 119.914 -0.177 0.000 2.370 5 V HA 0.519 4.639 4.120 -0.000 0.000 0.283 5 V C -0.295 175.654 176.094 -0.240 0.000 1.023 5 V CA -0.282 61.886 62.300 -0.219 0.000 0.857 5 V CB 1.362 33.078 31.823 -0.179 0.000 0.985 5 V HN 0.813 nan 8.190 nan 0.000 0.443 6 S N 2.464 117.893 115.700 -0.450 0.000 2.795 6 S HA 0.654 5.124 4.470 -0.000 0.000 0.308 6 S C -0.138 174.411 174.600 -0.085 0.000 1.098 6 S CA -0.613 57.391 58.200 -0.327 0.000 0.934 6 S CB 1.964 64.852 63.200 -0.520 0.000 1.300 6 S HN 0.699 nan 8.310 nan 0.000 0.566 7 T N 1.946 116.523 114.554 0.038 0.000 2.829 7 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 7 T C -0.547 174.302 174.700 0.249 0.000 0.999 7 T CA -0.520 61.622 62.100 0.069 0.000 0.983 7 T CB 1.291 70.154 68.868 -0.009 0.000 0.968 7 T HN 0.391 nan 8.240 nan 0.000 0.446 8 Q N 1.423 121.349 119.800 0.212 0.000 2.382 8 Q HA 0.262 4.602 4.340 -0.000 0.000 0.229 8 Q C 0.117 176.176 176.000 0.098 0.000 1.006 8 Q CA -0.601 55.304 55.803 0.169 0.000 0.916 8 Q CB 0.665 29.463 28.738 0.099 0.000 1.235 8 Q HN 0.187 nan 8.270 nan 0.000 0.512 9 K N 1.750 122.196 120.400 0.076 0.000 2.383 9 K HA 0.026 4.346 4.320 -0.000 0.000 0.286 9 K C 0.633 177.254 176.600 0.035 0.000 1.051 9 K CA 0.320 56.650 56.287 0.070 0.000 0.974 9 K CB 0.717 33.254 32.500 0.062 0.000 0.968 9 K HN 0.831 nan 8.250 nan 0.000 0.475 10 T N -0.192 114.378 114.554 0.026 0.000 3.038 10 T HA 0.293 4.643 4.350 -0.000 0.000 0.244 10 T C 0.867 175.573 174.700 0.011 0.000 1.016 10 T CA 0.368 62.476 62.100 0.013 0.000 1.098 10 T CB 0.290 69.160 68.868 0.004 0.000 0.954 10 T HN 0.671 nan 8.240 nan 0.000 0.469 11 G N 0.097 108.902 108.800 0.009 0.000 2.408 11 G HA2 0.416 4.376 3.960 -0.000 0.000 0.682 11 G HA3 0.416 4.376 3.960 -0.000 0.000 0.682 11 G C 0.289 175.199 174.900 0.016 0.000 1.303 11 G CA -0.305 44.800 45.100 0.008 0.000 0.966 11 G HN 0.824 nan 8.290 nan 0.000 0.560 12 A N -2.027 120.809 122.820 0.026 0.000 1.999 12 A HA 0.426 4.746 4.320 -0.000 0.000 0.200 12 A C 1.536 179.195 177.584 0.125 0.000 1.363 12 A CA 1.608 53.671 52.037 0.044 0.000 0.844 12 A CB -0.084 18.918 19.000 0.002 0.000 0.954 12 A HN 1.093 nan 8.150 nan 0.000 0.481 13 H N 0.234 119.298 119.070 -0.011 0.000 2.547 13 H HA 0.484 5.040 4.556 -0.000 0.000 0.274 13 H C -0.092 175.233 175.328 -0.005 0.000 1.024 13 H CA 0.790 56.833 56.048 -0.008 0.000 1.155 13 H CB -0.063 29.695 29.762 -0.008 0.000 1.344 13 H HN 0.645 nan 8.280 nan 0.000 0.598 26 H N 4.832 123.948 119.070 0.077 0.000 2.595 26 H HA 0.595 5.151 4.556 -0.000 0.000 0.346 26 H C -0.542 174.879 175.328 0.156 0.000 1.181 26 H CA 0.406 56.502 56.048 0.080 0.000 1.242 26 H CB 1.095 30.860 29.762 0.006 0.000 1.652 26 H HN 0.572 nan 8.280 nan 0.000 0.548 27 Y N -1.250 119.140 120.300 0.150 0.000 2.610 27 Y HA 0.518 5.068 4.550 -0.000 0.000 0.234 27 Y C -0.311 175.628 175.900 0.066 0.000 1.050 27 Y CA -0.019 58.132 58.100 0.086 0.000 1.381 27 Y CB 0.216 38.709 38.460 0.055 0.000 1.187 27 Y HN 0.547 nan 8.280 nan 0.000 0.495 28 T N 1.881 116.426 114.554 -0.016 0.000 1.947 28 T HA 0.010 4.360 4.350 -0.000 0.000 0.657 28 T C -1.867 172.899 174.700 0.110 0.000 1.025 28 T CA -0.253 61.850 62.100 0.006 0.000 3.090 28 T CB -0.902 68.000 68.868 0.057 0.000 1.984 28 T HN 0.977 nan 8.240 nan 0.000 0.410 29 N N 2.811 121.519 118.700 0.013 0.000 2.264 29 N HA 0.729 5.469 4.740 -0.000 0.000 0.288 29 N C -1.423 174.034 175.510 -0.089 0.000 1.094 29 N CA -0.714 52.352 53.050 0.027 0.000 0.817 29 N CB 1.850 40.384 38.487 0.079 0.000 1.604 29 N HN 0.693 nan 8.380 nan 0.000 0.473 30 I N 1.757 122.199 120.570 -0.213 0.000 2.582 30 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 30 I C -0.312 175.385 176.117 -0.700 0.000 1.066 30 I CA -0.790 60.296 61.300 -0.355 0.000 1.053 30 I CB 2.016 39.838 38.000 -0.296 0.000 1.241 30 I HN 0.414 nan 8.210 nan 0.000 0.421 31 N N 4.297 122.709 118.700 -0.481 0.000 2.472 31 N HA 0.270 5.010 4.740 -0.000 0.000 0.277 31 N C -0.619 174.590 175.510 -0.502 0.000 1.081 31 N CA -0.355 52.440 53.050 -0.425 0.000 0.973 31 N CB 1.071 39.468 38.487 -0.151 0.000 1.105 31 N HN 0.496 nan 8.380 nan 0.000 0.470 32 Y N 0.240 120.450 120.300 -0.150 0.000 2.467 32 Y HA 0.240 4.790 4.550 -0.000 0.000 0.250 32 Y C -0.515 175.050 175.900 -0.557 0.000 1.155 32 Y CA -0.456 57.412 58.100 -0.387 0.000 1.249 32 Y CB 0.027 38.161 38.460 -0.543 0.000 1.146 32 Y HN 0.474 nan 8.280 nan 0.000 0.524 33 Y N 0.397 120.768 120.300 0.118 0.000 2.487 33 Y HA 0.350 4.900 4.550 -0.000 0.000 0.337 33 Y C 1.035 176.959 175.900 0.039 0.000 1.076 33 Y CA -1.868 56.279 58.100 0.078 0.000 1.115 33 Y CB 1.292 39.796 38.460 0.073 0.000 1.235 33 Y HN -0.179 nan 8.280 nan 0.000 0.468 34 K N 0.329 120.834 120.400 0.175 0.000 2.504 34 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 34 K C -0.649 176.001 176.600 0.083 0.000 1.036 34 K CA 0.806 57.151 56.287 0.097 0.000 0.984 34 K CB 0.118 32.662 32.500 0.074 0.000 0.788 34 K HN 0.606 nan 8.250 nan 0.000 0.488 35 D N -0.040 120.424 120.400 0.106 0.000 2.375 35 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 35 D C 0.381 176.716 176.300 0.058 0.000 1.061 35 D CA -0.136 53.903 54.000 0.065 0.000 0.834 35 D CB 1.978 42.807 40.800 0.049 0.000 1.247 35 D HN -0.039 nan 8.370 nan 0.000 0.489 36 A N 2.395 125.237 122.820 0.036 0.000 2.024 36 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 36 A C 1.971 179.569 177.584 0.023 0.000 1.164 36 A CA 1.820 53.874 52.037 0.029 0.000 0.643 36 A CB -0.199 18.811 19.000 0.016 0.000 0.806 36 A HN 0.626 nan 8.150 nan 0.000 0.451 37 A N -0.494 122.335 122.820 0.015 0.000 2.070 37 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 37 A C 2.204 179.783 177.584 -0.008 0.000 1.159 37 A CA 1.692 53.730 52.037 0.001 0.000 0.656 37 A CB -0.577 18.419 19.000 -0.006 0.000 0.800 37 A HN 0.442 nan 8.150 nan 0.000 0.453 38 S N 0.729 116.429 115.700 -0.000 0.000 2.522 38 S HA -0.007 4.463 4.470 -0.000 0.000 0.227 38 S C 0.597 175.213 174.600 0.027 0.000 0.986 38 S CA -0.172 58.007 58.200 -0.035 0.000 0.929 38 S CB -0.307 62.864 63.200 -0.047 0.000 0.769 38 S HN 0.627 nan 8.310 nan 0.000 0.529 39 N N 2.675 121.404 118.700 0.048 0.000 2.415 39 N HA 0.124 4.864 4.740 -0.000 0.000 0.248 39 N C 0.488 176.022 175.510 0.040 0.000 1.271 39 N CA 0.078 53.162 53.050 0.056 0.000 0.913 39 N CB 0.455 38.964 38.487 0.038 0.000 1.129 39 N HN 0.359 nan 8.380 nan 0.000 0.444 40 S N -0.046 115.683 115.700 0.050 0.000 2.617 40 S HA 0.425 4.895 4.470 -0.000 0.000 0.255 40 S C 0.427 175.041 174.600 0.024 0.000 1.318 40 S CA -0.702 57.521 58.200 0.039 0.000 0.978 40 S CB 0.249 63.479 63.200 0.050 0.000 0.961 40 S HN 0.681 nan 8.310 nan 0.000 0.582 41 A N 0.840 123.669 122.820 0.016 0.000 2.366 41 A HA 0.379 4.699 4.320 -0.000 0.000 0.249 41 A C 0.213 177.799 177.584 0.003 0.000 1.084 41 A CA -0.667 51.374 52.037 0.007 0.000 0.794 41 A CB -0.358 18.645 19.000 0.005 0.000 1.034 41 A HN 0.792 nan 8.150 nan 0.000 0.491 42 N N 0.943 119.638 118.700 -0.009 0.000 3.322 42 N HA 0.166 4.906 4.740 -0.000 0.000 0.290 42 N C 0.465 175.945 175.510 -0.050 0.000 1.297 42 N CA -0.019 53.013 53.050 -0.030 0.000 1.167 42 N CB 0.550 39.015 38.487 -0.037 0.000 1.434 42 N HN 0.570 nan 8.380 nan 0.000 0.526 43 R N 0.093 120.572 120.500 -0.035 0.000 2.323 43 R HA 0.061 4.401 4.340 -0.000 0.000 0.198 43 R C 0.508 176.744 176.300 -0.107 0.000 0.988 43 R CA 0.600 56.684 56.100 -0.025 0.000 1.041 43 R CB 0.250 30.558 30.300 0.014 0.000 0.926 43 R HN 0.366 nan 8.270 nan 0.000 0.476 44 Q N 0.575 120.225 119.800 -0.250 0.000 2.188 44 Q HA 0.068 4.408 4.340 -0.000 0.000 0.212 44 Q C -0.410 174.988 176.000 -1.004 0.000 0.846 44 Q CA -0.003 55.424 55.803 -0.626 0.000 0.989 44 Q CB 0.723 29.296 28.738 -0.274 0.000 1.114 44 Q HN 0.155 nan 8.270 nan 0.000 0.488 45 D N 0.264 120.284 120.400 -0.633 0.000 2.365 45 D HA 0.068 4.708 4.640 -0.000 0.000 0.237 45 D C -0.572 175.547 176.300 -0.301 0.000 1.190 45 D CA -0.398 53.361 54.000 -0.402 0.000 0.867 45 D CB 0.218 40.925 40.800 -0.155 0.000 1.050 45 D HN -0.025 nan 8.370 nan 0.000 0.491 46 F N 1.782 121.746 119.950 0.023 0.000 2.837 46 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 46 F C 1.098 176.911 175.800 0.021 0.000 1.161 46 F CA -0.647 57.366 58.000 0.022 0.000 1.353 46 F CB -0.371 38.641 39.000 0.020 0.000 0.951 46 F HN 0.022 nan 8.300 nan 0.000 0.508 47 T N 1.014 115.652 114.554 0.141 0.000 2.932 47 T HA 0.206 4.556 4.350 -0.000 0.000 0.312 47 T C -0.112 174.649 174.700 0.102 0.000 1.071 47 T CA 0.105 62.262 62.100 0.096 0.000 1.128 47 T CB 1.109 70.010 68.868 0.056 0.000 0.984 47 T HN 0.337 nan 8.240 nan 0.000 0.549 48 Q N 1.153 121.001 119.800 0.079 0.000 2.313 48 Q HA 0.322 4.662 4.340 -0.000 0.000 0.255 48 Q C -2.218 173.812 176.000 0.051 0.000 0.944 48 Q CA -0.477 55.371 55.803 0.076 0.000 0.881 48 Q CB 1.410 30.193 28.738 0.075 0.000 1.375 48 Q HN 0.608 nan 8.270 nan 0.000 0.422 49 D N 4.822 125.251 120.400 0.048 0.000 2.364 49 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 49 D C -2.166 174.122 176.300 -0.020 0.000 1.282 49 D CA -1.717 52.283 54.000 0.000 0.000 0.927 49 D CB 1.701 42.480 40.800 -0.037 0.000 1.267 49 D HN 0.293 nan 8.370 nan 0.000 0.531 50 P HA 0.069 nan 4.420 nan 0.000 0.219 50 P C 1.627 178.900 177.300 -0.046 0.000 1.150 50 P CA 0.648 63.798 63.100 0.083 0.000 0.814 50 P CB 0.304 32.063 31.700 0.098 0.000 0.787 51 G N 1.399 110.155 108.800 -0.074 0.000 2.596 51 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.223 51 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.223 51 G C 1.370 176.156 174.900 -0.189 0.000 1.120 51 G CA 1.303 46.344 45.100 -0.098 0.000 0.752 51 G HN 0.336 nan 8.290 nan 0.000 0.596 52 K N -0.292 119.868 120.400 -0.400 0.000 2.032 52 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 52 K C 2.159 178.462 176.600 -0.495 0.000 1.048 52 K CA 1.687 57.622 56.287 -0.588 0.000 0.927 52 K CB -0.381 31.481 32.500 -1.063 0.000 0.712 52 K HN 0.521 nan 8.250 nan 0.000 0.441 53 F N 0.652 120.605 119.950 0.005 0.000 2.559 53 F HA 0.049 4.576 4.527 -0.000 0.000 0.286 53 F C 2.665 178.467 175.800 0.003 0.000 1.108 53 F CA 0.758 58.760 58.000 0.004 0.000 1.436 53 F CB -0.925 38.077 39.000 0.004 0.000 1.130 53 F HN 0.015 nan 8.300 nan 0.000 0.584 54 T N -2.108 112.532 114.554 0.143 0.000 3.014 54 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 54 T C 0.678 175.402 174.700 0.041 0.000 1.078 54 T CA 0.699 62.853 62.100 0.090 0.000 1.135 54 T CB -0.234 68.681 68.868 0.078 0.000 0.895 54 T HN 0.304 nan 8.240 nan 0.000 0.480 55 E N 1.587 121.793 120.200 0.011 0.000 4.139 55 E HA 0.190 4.540 4.350 -0.000 0.000 0.227 55 E C -2.245 174.346 176.600 -0.016 0.000 1.187 55 E CA -1.226 55.173 56.400 -0.001 0.000 1.324 55 E CB 1.430 31.125 29.700 -0.008 0.000 1.207 55 E HN 0.353 nan 8.360 nan 0.000 0.422 56 P HA -0.025 nan 4.420 nan 0.000 0.245 56 P C 0.618 177.912 177.300 -0.010 0.000 1.212 56 P CA 0.191 63.280 63.100 -0.018 0.000 0.774 56 P CB -0.216 31.481 31.700 -0.005 0.000 0.999 57 V N -0.905 119.006 119.914 -0.004 0.000 2.540 57 V HA 0.034 4.154 4.120 -0.000 0.000 0.297 57 V C 1.858 177.948 176.094 -0.006 0.000 1.024 57 V CA -0.263 62.036 62.300 -0.002 0.000 1.105 57 V CB 0.098 31.921 31.823 0.001 0.000 0.938 57 V HN -0.022 nan 8.190 nan 0.000 0.482 58 K N 2.579 122.976 120.400 -0.005 0.000 2.152 58 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 58 K C 0.369 176.965 176.600 -0.006 0.000 1.048 58 K CA 1.991 58.275 56.287 -0.006 0.000 0.933 58 K CB 0.061 32.559 32.500 -0.004 0.000 0.721 58 K HN 0.945 nan 8.250 nan 0.000 0.447 59 D N 1.988 122.386 120.400 -0.004 0.000 2.970 59 D HA 0.102 4.742 4.640 -0.000 0.000 0.282 59 D C 0.868 177.166 176.300 -0.004 0.000 1.291 59 D CA -0.013 53.985 54.000 -0.004 0.000 0.967 59 D CB 0.391 41.190 40.800 -0.002 0.000 1.017 59 D HN 0.079 nan 8.370 nan 0.000 0.512 60 I N -1.444 119.123 120.570 -0.005 0.000 4.781 60 I HA -0.494 3.676 4.170 -0.000 0.000 0.046 60 I C 0.535 176.650 176.117 -0.003 0.000 0.630 60 I CA 1.356 62.652 61.300 -0.005 0.000 0.545 60 I CB -1.451 36.546 38.000 -0.005 0.000 0.536 60 I HN 0.476 nan 8.210 nan 0.000 0.156 61 M N 0.103 119.702 119.600 -0.002 0.000 4.036 61 M HA -0.059 4.421 4.480 -0.000 0.000 0.157 61 M C -0.509 175.791 176.300 -0.000 0.000 1.530 61 M CA 0.090 55.390 55.300 -0.000 0.000 1.094 61 M CB -1.041 31.560 32.600 0.001 0.000 1.345 61 M HN 0.281 nan 8.290 nan 0.000 0.205 62 V N 2.732 122.646 119.914 -0.000 0.000 2.732 62 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 62 V C 1.201 177.295 176.094 0.001 0.000 1.060 62 V CA 0.101 62.401 62.300 -0.000 0.000 1.038 62 V CB 1.614 33.437 31.823 -0.000 0.000 1.003 62 V HN 0.887 nan 8.190 nan 0.000 0.481 63 K N 2.676 123.076 120.400 0.001 0.000 2.007 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 63 K C 1.988 178.588 176.600 0.001 0.000 1.047 63 K CA 1.792 58.079 56.287 0.001 0.000 0.937 63 K CB -0.265 32.236 32.500 0.001 0.000 0.718 63 K HN 0.838 nan 8.250 nan 0.000 0.438 64 S N 0.350 116.051 115.700 0.001 0.000 2.595 64 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 64 S C 0.857 175.458 174.600 0.000 0.000 0.974 64 S CA 0.153 58.353 58.200 0.000 0.000 0.942 64 S CB -0.198 63.002 63.200 0.000 0.000 0.766 64 S HN 0.156 nan 8.310 nan 0.000 0.536 65 M N 1.756 121.357 119.600 0.001 0.000 2.471 65 M HA 0.429 4.909 4.480 -0.000 0.000 0.309 65 M C -2.752 173.548 176.300 0.001 0.000 1.186 65 M CA -2.278 53.023 55.300 0.001 0.000 1.008 65 M CB -0.343 32.257 32.600 0.000 0.000 1.551 65 M HN -0.170 nan 8.290 nan 0.000 0.477 66 P HA 0.217 nan 4.420 nan 0.000 0.273 66 P C 0.238 177.539 177.300 0.001 0.000 1.319 66 P CA 0.031 63.132 63.100 0.001 0.000 0.885 66 P CB 0.321 32.021 31.700 0.001 0.000 1.015 67 A N 4.700 127.521 122.820 0.002 0.000 1.915 67 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 67 A C 0.880 178.465 177.584 0.002 0.000 1.198 67 A CA 1.367 53.405 52.037 0.002 0.000 0.647 67 A CB -0.802 18.200 19.000 0.003 0.000 0.825 67 A HN 0.505 nan 8.150 nan 0.000 0.456 68 L N 0.336 121.560 121.223 0.002 0.000 2.318 68 L HA 0.264 4.603 4.340 -0.000 0.000 0.277 68 L C -0.066 176.804 176.870 0.001 0.000 1.008 68 L CA -0.768 54.073 54.840 0.002 0.000 0.846 68 L CB 1.038 43.098 42.059 0.002 0.000 1.220 68 L HN 0.296 nan 8.230 nan 0.000 0.423 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 53.050 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