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 1csk_1_D DATA FIRST_RESID 11 DATA SEQUENCE GTECIAKYNF HGTAEQDLPF CKGDVLTIVA VTKDPNWYKA KNKVGREGII DATA SEQUENCE PANYVQKR 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.860 174.900 -0.067 0.000 0.946 11 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 12 T N -0.942 113.557 114.554 -0.093 0.000 2.884 12 T HA 0.542 4.892 4.350 0.000 0.000 0.298 12 T C 0.031 174.675 174.700 -0.094 0.000 0.998 12 T CA -0.003 62.039 62.100 -0.096 0.000 1.124 12 T CB 1.145 69.938 68.868 -0.125 0.000 0.931 12 T HN 0.459 nan 8.240 nan 0.000 0.531 13 E N 1.735 121.889 120.200 -0.077 0.000 2.283 13 E HA 0.543 4.893 4.350 0.000 0.000 0.271 13 E C -0.556 175.995 176.600 -0.082 0.000 1.031 13 E CA -0.898 55.457 56.400 -0.075 0.000 0.868 13 E CB 1.239 30.904 29.700 -0.059 0.000 1.094 13 E HN 0.717 nan 8.360 nan 0.000 0.401 14 C N 1.620 120.865 119.300 -0.092 0.000 3.236 14 C HA 0.598 5.058 4.460 0.000 0.000 0.312 14 C C -0.625 174.300 174.990 -0.109 0.000 1.374 14 C CA -0.646 58.314 59.018 -0.097 0.000 1.455 14 C CB 1.021 28.697 27.740 -0.106 0.000 1.834 14 C HN 0.631 nan 8.230 nan 0.000 0.460 15 I N 1.464 121.971 120.570 -0.106 0.000 2.569 15 I HA 0.556 4.727 4.170 0.000 0.000 0.296 15 I C 0.286 176.328 176.117 -0.125 0.000 1.028 15 I CA -0.366 60.871 61.300 -0.106 0.000 1.082 15 I CB 1.602 39.556 38.000 -0.076 0.000 1.264 15 I HN 0.780 nan 8.210 nan 0.000 0.429 16 A N 5.354 128.102 122.820 -0.119 0.000 2.451 16 A HA 0.251 4.571 4.320 0.000 0.000 0.266 16 A C 0.828 178.377 177.584 -0.059 0.000 1.119 16 A CA -0.145 51.866 52.037 -0.044 0.000 0.786 16 A CB 0.063 19.134 19.000 0.119 0.000 1.061 16 A HN 0.882 nan 8.150 nan 0.000 0.503 17 K N 1.297 121.573 120.400 -0.208 0.000 2.243 17 K HA 0.100 4.421 4.320 0.000 0.000 0.201 17 K C -0.684 175.517 176.600 -0.664 0.000 1.051 17 K CA 1.054 56.998 56.287 -0.573 0.000 0.970 17 K CB 0.042 31.905 32.500 -1.061 0.000 0.755 17 K HN 0.783 nan 8.250 nan 0.000 0.465 18 Y N -0.457 119.919 120.300 0.126 0.000 2.689 18 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 18 Y C -0.298 175.767 175.900 0.275 0.000 1.190 18 Y CA -1.764 56.397 58.100 0.101 0.000 1.063 18 Y CB 0.459 38.828 38.460 -0.151 0.000 1.294 18 Y HN -0.230 nan 8.280 nan 0.000 0.466 19 N N 0.885 119.795 118.700 0.349 0.000 2.530 19 N HA 0.255 4.995 4.740 0.000 0.000 0.277 19 N C -1.659 173.898 175.510 0.079 0.000 1.168 19 N CA 0.022 53.159 53.050 0.145 0.000 0.979 19 N CB 0.960 39.493 38.487 0.078 0.000 1.141 19 N HN 0.556 nan 8.380 nan 0.000 0.459 20 F N 2.033 121.610 119.950 -0.621 0.000 2.716 20 F HA 0.261 4.788 4.527 0.000 0.000 0.354 20 F C -0.822 174.597 175.800 -0.635 0.000 1.168 20 F CA -0.856 56.723 58.000 -0.702 0.000 1.045 20 F CB 0.146 38.334 39.000 -1.353 0.000 1.311 20 F HN 0.412 nan 8.300 nan 0.000 0.477 21 H N 3.523 122.263 119.070 -0.550 0.000 2.690 21 H HA 0.479 5.035 4.556 0.000 0.000 0.314 21 H C 0.904 175.660 175.328 -0.954 0.000 1.069 21 H CA 0.261 55.996 56.048 -0.521 0.000 1.436 21 H CB 0.901 30.507 29.762 -0.259 0.000 1.462 21 H HN 0.811 nan 8.280 nan 0.000 0.511 22 G N 1.146 109.463 108.800 -0.804 0.000 2.647 22 G HA2 0.058 4.018 3.960 0.000 0.000 0.234 22 G HA3 0.058 4.018 3.960 0.000 0.000 0.234 22 G C 1.054 175.717 174.900 -0.395 0.000 1.252 22 G CA 0.179 44.800 45.100 -0.797 0.000 0.846 22 G HN 0.792 nan 8.290 nan 0.000 0.589 23 T N -2.508 111.948 114.554 -0.163 0.000 3.014 23 T HA 0.593 4.943 4.350 0.000 0.000 0.250 23 T C 0.792 175.473 174.700 -0.032 0.000 1.060 23 T CA 0.954 63.043 62.100 -0.019 0.000 1.040 23 T CB 0.251 69.198 68.868 0.131 0.000 0.971 23 T HN 1.229 nan 8.240 nan 0.000 0.497 24 A N 0.305 123.099 122.820 -0.043 0.000 2.552 24 A HA 0.716 5.036 4.320 0.000 0.000 0.288 24 A C 0.502 178.061 177.584 -0.042 0.000 1.193 24 A CA -0.540 51.466 52.037 -0.052 0.000 0.713 24 A CB 0.740 19.691 19.000 -0.082 0.000 1.305 24 A HN -0.050 nan 8.150 nan 0.000 0.424 25 E N 0.233 120.411 120.200 -0.036 0.000 2.208 25 E HA -0.138 4.212 4.350 0.000 0.000 0.193 25 E C 1.588 178.184 176.600 -0.007 0.000 0.988 25 E CA 1.326 57.712 56.400 -0.023 0.000 0.828 25 E CB 0.122 29.810 29.700 -0.021 0.000 0.763 25 E HN 0.667 nan 8.360 nan 0.000 0.478 26 Q N 1.131 120.925 119.800 -0.011 0.000 2.403 26 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 26 Q C -0.602 175.432 176.000 0.057 0.000 0.932 26 Q CA 0.140 55.949 55.803 0.010 0.000 0.945 26 Q CB 0.179 28.908 28.738 -0.015 0.000 1.045 26 Q HN -0.074 nan 8.270 nan 0.000 0.511 27 D N 1.573 122.021 120.400 0.080 0.000 2.329 27 D HA 0.284 4.924 4.640 0.000 0.000 0.246 27 D C -0.820 175.608 176.300 0.213 0.000 1.111 27 D CA -0.414 53.716 54.000 0.216 0.000 0.941 27 D CB 1.194 42.153 40.800 0.265 0.000 1.169 27 D HN 0.145 nan 8.370 nan 0.000 0.441 28 L N 3.333 124.770 121.223 0.357 0.000 2.277 28 L HA 0.400 4.740 4.340 0.000 0.000 0.284 28 L C -2.510 174.598 176.870 0.397 0.000 1.028 28 L CA -1.839 53.193 54.840 0.320 0.000 0.835 28 L CB 1.196 43.456 42.059 0.335 0.000 1.215 28 L HN 0.120 nan 8.230 nan 0.000 0.425 29 P HA 0.337 nan 4.420 nan 0.000 0.272 29 P C -1.200 176.187 177.300 0.145 0.000 1.230 29 P CA 0.088 63.139 63.100 -0.081 0.000 0.788 29 P CB 0.843 32.442 31.700 -0.168 0.000 0.949 30 F N -1.461 118.535 119.950 0.076 0.000 2.877 30 F HA 0.628 5.155 4.527 0.000 0.000 0.319 30 F C -1.692 174.139 175.800 0.051 0.000 1.174 30 F CA -1.084 56.962 58.000 0.076 0.000 0.903 30 F CB 0.048 39.118 39.000 0.116 0.000 1.357 30 F HN 0.267 nan 8.300 nan 0.000 0.472 31 C N 0.654 120.180 119.300 0.377 0.000 2.848 31 C HA 0.642 5.103 4.460 0.000 0.000 0.317 31 C C -0.185 174.983 174.990 0.298 0.000 1.260 31 C CA -1.102 58.057 59.018 0.234 0.000 1.656 31 C CB 1.913 29.732 27.740 0.132 0.000 2.174 31 C HN 0.960 nan 8.230 nan 0.000 0.479 32 K N 0.534 121.059 120.400 0.209 0.000 2.485 32 K HA 0.356 4.676 4.320 0.000 0.000 0.277 32 K C 1.231 177.887 176.600 0.093 0.000 0.990 32 K CA 1.626 58.002 56.287 0.148 0.000 0.994 32 K CB -0.077 32.489 32.500 0.110 0.000 0.906 32 K HN 1.183 nan 8.250 nan 0.000 0.488 33 G N 2.699 111.527 108.800 0.047 0.000 2.234 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 33 G C -0.261 174.648 174.900 0.015 0.000 0.987 33 G CA 0.352 45.464 45.100 0.019 0.000 0.625 33 G HN 0.736 nan 8.290 nan 0.000 0.532 34 D N 0.173 120.596 120.400 0.039 0.000 2.443 34 D HA 0.450 5.090 4.640 0.000 0.000 0.239 34 D C 0.557 176.828 176.300 -0.048 0.000 1.136 34 D CA 0.088 54.099 54.000 0.019 0.000 0.879 34 D CB 1.503 42.342 40.800 0.065 0.000 1.195 34 D HN 0.171 nan 8.370 nan 0.000 0.443 35 V N 3.557 123.444 119.914 -0.046 0.000 2.481 35 V HA 0.441 4.562 4.120 0.000 0.000 0.286 35 V C 0.163 176.202 176.094 -0.091 0.000 1.042 35 V CA -0.477 61.781 62.300 -0.069 0.000 0.928 35 V CB 1.015 32.812 31.823 -0.045 0.000 0.986 35 V HN 0.334 nan 8.190 nan 0.000 0.462 36 L N 3.506 124.652 121.223 -0.128 0.000 2.371 36 L HA 0.718 5.058 4.340 0.000 0.000 0.262 36 L C -0.207 176.601 176.870 -0.103 0.000 1.006 36 L CA -0.483 54.274 54.840 -0.138 0.000 0.818 36 L CB 2.579 44.484 42.059 -0.256 0.000 1.354 36 L HN 0.646 nan 8.230 nan 0.000 0.415 37 T N 1.595 116.103 114.554 -0.077 0.000 2.864 37 T HA 0.469 4.820 4.350 0.000 0.000 0.299 37 T C -0.317 174.344 174.700 -0.065 0.000 1.011 37 T CA -0.615 61.444 62.100 -0.069 0.000 0.975 37 T CB 0.370 69.209 68.868 -0.049 0.000 0.962 37 T HN 0.261 nan 8.240 nan 0.000 0.448 38 I N 6.559 127.071 120.570 -0.095 0.000 2.691 38 I HA 0.029 4.199 4.170 0.000 0.000 0.288 38 I C 1.603 177.667 176.117 -0.087 0.000 1.143 38 I CA 0.212 61.444 61.300 -0.114 0.000 1.364 38 I CB -0.126 37.713 38.000 -0.269 0.000 1.435 38 I HN 0.542 nan 8.210 nan 0.000 0.551 39 V N 6.238 126.131 119.914 -0.035 0.000 2.788 39 V HA 0.149 4.269 4.120 0.000 0.000 0.251 39 V C 0.979 177.065 176.094 -0.014 0.000 1.068 39 V CA 1.448 63.736 62.300 -0.019 0.000 1.090 39 V CB 0.155 31.981 31.823 0.006 0.000 0.710 39 V HN 0.916 nan 8.190 nan 0.000 0.467 40 A N -1.549 121.271 122.820 -0.000 0.000 2.564 40 A HA 0.681 5.001 4.320 0.000 0.000 0.291 40 A C -1.543 176.077 177.584 0.061 0.000 1.102 40 A CA -0.295 51.753 52.037 0.018 0.000 0.660 40 A CB 1.524 20.547 19.000 0.039 0.000 1.283 40 A HN -0.154 nan 8.150 nan 0.000 0.430 41 V N 0.858 120.821 119.914 0.082 0.000 2.630 41 V HA 0.745 4.866 4.120 0.000 0.000 0.305 41 V C 0.748 176.938 176.094 0.160 0.000 1.046 41 V CA 0.592 62.995 62.300 0.172 0.000 0.934 41 V CB 1.955 33.848 31.823 0.116 0.000 1.003 41 V HN 1.499 nan 8.190 nan 0.000 0.451 42 T N 2.082 116.753 114.554 0.195 0.000 2.876 42 T HA 0.415 4.765 4.350 0.000 0.000 0.277 42 T C 0.809 175.573 174.700 0.106 0.000 0.997 42 T CA -0.567 61.613 62.100 0.133 0.000 0.966 42 T CB 1.113 70.065 68.868 0.140 0.000 1.312 42 T HN 0.617 nan 8.240 nan 0.000 0.598 43 K N -0.003 120.441 120.400 0.073 0.000 2.525 43 K HA 0.066 4.386 4.320 0.000 0.000 0.192 43 K C -0.106 176.534 176.600 0.066 0.000 1.029 43 K CA 0.304 56.626 56.287 0.057 0.000 1.029 43 K CB -0.338 32.181 32.500 0.032 0.000 0.814 43 K HN 0.628 nan 8.250 nan 0.000 0.503 44 D N 1.078 121.536 120.400 0.096 0.000 2.593 44 D HA 0.249 4.890 4.640 0.000 0.000 0.251 44 D C -2.249 174.127 176.300 0.126 0.000 1.140 44 D CA -2.592 51.481 54.000 0.122 0.000 0.855 44 D CB 2.207 43.107 40.800 0.166 0.000 1.267 44 D HN -0.286 nan 8.370 nan 0.000 0.532 45 P HA -0.040 nan 4.420 nan 0.000 0.223 45 P C 0.432 177.648 177.300 -0.140 0.000 1.144 45 P CA 0.661 63.773 63.100 0.019 0.000 0.783 45 P CB 0.299 32.018 31.700 0.032 0.000 0.771 46 N N -2.207 116.425 118.700 -0.112 0.000 2.336 46 N HA 0.007 4.747 4.740 0.000 0.000 0.189 46 N C -0.470 174.581 175.510 -0.766 0.000 1.113 46 N CA 0.440 53.262 53.050 -0.380 0.000 0.858 46 N CB -0.006 38.310 38.487 -0.286 0.000 0.970 46 N HN 0.265 nan 8.380 nan 0.000 0.471 47 W N 0.137 121.228 121.300 -0.349 0.000 2.900 47 W HA 0.402 5.062 4.660 0.000 0.000 0.336 47 W C -0.843 175.541 176.519 -0.225 0.000 1.064 47 W CA -0.689 56.485 57.345 -0.285 0.000 1.237 47 W CB 0.584 29.974 29.460 -0.117 0.000 1.391 47 W HN -0.197 nan 8.180 nan 0.000 0.468 48 Y N 1.002 121.398 120.300 0.159 0.000 2.587 48 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 48 Y C 0.173 176.147 175.900 0.123 0.000 1.065 48 Y CA -2.226 55.936 58.100 0.102 0.000 1.126 48 Y CB 1.464 39.942 38.460 0.029 0.000 1.279 48 Y HN 0.210 nan 8.280 nan 0.000 0.489 49 K N 0.891 121.452 120.400 0.267 0.000 2.110 49 K HA 0.848 5.168 4.320 0.000 0.000 0.263 49 K C -1.114 175.564 176.600 0.131 0.000 0.975 49 K CA -0.279 56.113 56.287 0.175 0.000 0.895 49 K CB 0.868 33.440 32.500 0.120 0.000 1.060 49 K HN 0.842 nan 8.250 nan 0.000 0.448 50 A N 2.914 125.802 122.820 0.112 0.000 2.599 50 A HA 0.566 4.886 4.320 0.000 0.000 0.290 50 A C -1.692 175.926 177.584 0.058 0.000 1.101 50 A CA -0.955 51.121 52.037 0.065 0.000 0.674 50 A CB 1.355 20.382 19.000 0.046 0.000 1.277 50 A HN 0.650 nan 8.150 nan 0.000 0.419 51 K N 1.031 121.446 120.400 0.026 0.000 2.378 51 K HA 0.418 4.738 4.320 0.000 0.000 0.252 51 K C -0.751 175.857 176.600 0.013 0.000 0.931 51 K CA -0.910 55.393 56.287 0.028 0.000 0.794 51 K CB 1.974 34.484 32.500 0.017 0.000 1.181 51 K HN 0.849 nan 8.250 nan 0.000 0.425 52 N N 1.516 120.234 118.700 0.030 0.000 2.418 52 N HA 0.020 4.760 4.740 0.000 0.000 0.283 52 N C 0.669 176.187 175.510 0.013 0.000 1.267 52 N CA -0.522 52.542 53.050 0.023 0.000 0.975 52 N CB 0.404 38.925 38.487 0.057 0.000 1.167 52 N HN 0.423 nan 8.380 nan 0.000 0.581 53 K N -0.829 119.578 120.400 0.011 0.000 2.442 53 K HA -0.012 4.309 4.320 0.000 0.000 0.198 53 K C 0.615 177.222 176.600 0.012 0.000 1.042 53 K CA 0.703 56.994 56.287 0.007 0.000 0.958 53 K CB -0.750 31.754 32.500 0.005 0.000 0.766 53 K HN 0.334 nan 8.250 nan 0.000 0.474 54 V N 0.146 120.072 119.914 0.020 0.000 3.621 54 V HA 0.204 4.325 4.120 0.000 0.000 0.285 54 V C 1.224 177.330 176.094 0.020 0.000 1.346 54 V CA 0.799 63.111 62.300 0.020 0.000 1.104 54 V CB 0.082 31.920 31.823 0.025 0.000 0.913 54 V HN 0.665 nan 8.190 nan 0.000 0.432 55 G N 0.768 109.580 108.800 0.021 0.000 2.238 55 G HA2 -0.260 3.701 3.960 0.000 0.000 0.217 55 G HA3 -0.260 3.701 3.960 0.000 0.000 0.217 55 G C 0.516 175.433 174.900 0.028 0.000 0.996 55 G CA 0.133 45.245 45.100 0.021 0.000 0.632 55 G HN 0.460 nan 8.290 nan 0.000 0.503 56 R N 1.475 121.996 120.500 0.036 0.000 2.489 56 R HA 0.465 4.805 4.340 0.000 0.000 0.287 56 R C -0.043 176.291 176.300 0.057 0.000 1.053 56 R CA 0.343 56.471 56.100 0.047 0.000 1.036 56 R CB 0.291 30.624 30.300 0.055 0.000 0.966 56 R HN 0.455 nan 8.270 nan 0.000 0.432 57 E N 1.811 122.046 120.200 0.058 0.000 2.227 57 E HA 0.630 4.980 4.350 0.000 0.000 0.268 57 E C -0.950 175.702 176.600 0.088 0.000 0.907 57 E CA -0.748 55.692 56.400 0.068 0.000 0.786 57 E CB 1.857 31.588 29.700 0.052 0.000 1.191 57 E HN 0.785 nan 8.360 nan 0.000 0.411 58 G N 1.955 110.823 108.800 0.114 0.000 2.349 58 G HA2 0.308 4.268 3.960 0.000 0.000 0.294 58 G HA3 0.308 4.268 3.960 0.000 0.000 0.294 58 G C -1.679 173.335 174.900 0.189 0.000 1.380 58 G CA -0.906 44.279 45.100 0.141 0.000 0.811 58 G HN 0.439 nan 8.290 nan 0.000 0.519 59 I N 0.860 121.562 120.570 0.220 0.000 2.428 59 I HA 0.596 4.766 4.170 0.000 0.000 0.289 59 I C 0.562 176.948 176.117 0.448 0.000 1.019 59 I CA -0.453 61.028 61.300 0.302 0.000 1.351 59 I CB 1.241 39.368 38.000 0.211 0.000 1.412 59 I HN 0.578 nan 8.210 nan 0.000 0.513 60 I N 4.264 125.072 120.570 0.397 0.000 2.994 60 I HA 0.692 4.862 4.170 0.000 0.000 0.306 60 I C -2.881 173.092 176.117 -0.240 0.000 1.195 60 I CA -2.531 58.875 61.300 0.177 0.000 1.001 60 I CB 2.436 40.585 38.000 0.249 0.000 1.244 60 I HN 0.226 nan 8.210 nan 0.000 0.437 61 P HA 0.271 nan 4.420 nan 0.000 0.280 61 P C 0.359 177.316 177.300 -0.572 0.000 1.244 61 P CA -0.344 62.081 63.100 -1.125 0.000 0.784 61 P CB 1.644 32.587 31.700 -1.263 0.000 0.913 62 A N 3.616 126.013 122.820 -0.706 0.000 1.978 62 A HA -0.241 4.080 4.320 0.000 0.000 0.220 62 A C 1.983 179.466 177.584 -0.168 0.000 1.170 62 A CA 1.569 53.277 52.037 -0.548 0.000 0.636 62 A CB -1.253 17.221 19.000 -0.877 0.000 0.810 62 A HN 0.592 nan 8.150 nan 0.000 0.448 63 N N -1.733 116.862 118.700 -0.176 0.000 2.244 63 N HA -0.128 4.612 4.740 0.000 0.000 0.183 63 N C 0.891 176.537 175.510 0.227 0.000 1.016 63 N CA 1.148 54.214 53.050 0.027 0.000 0.866 63 N CB -0.129 38.378 38.487 0.032 0.000 0.980 63 N HN 0.577 nan 8.380 nan 0.000 0.430 64 Y N 0.189 120.480 120.300 -0.014 0.000 2.529 64 Y HA 0.183 4.733 4.550 0.000 0.000 0.290 64 Y C 0.685 176.601 175.900 0.027 0.000 1.177 64 Y CA -0.002 58.202 58.100 0.173 0.000 1.305 64 Y CB 0.062 38.672 38.460 0.249 0.000 1.047 64 Y HN -0.226 nan 8.280 nan 0.000 0.522 65 V N 0.153 120.132 119.914 0.108 0.000 2.919 65 V HA 0.467 4.588 4.120 0.000 0.000 0.316 65 V C -0.928 175.148 176.094 -0.030 0.000 1.077 65 V CA -0.754 61.540 62.300 -0.010 0.000 0.977 65 V CB 2.301 34.103 31.823 -0.035 0.000 1.039 65 V HN 0.133 nan 8.190 nan 0.000 0.441 66 Q N 3.193 122.954 119.800 -0.065 0.000 2.304 66 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 66 Q C -0.751 175.216 176.000 -0.054 0.000 1.035 66 Q CA -0.781 54.989 55.803 -0.056 0.000 0.781 66 Q CB 1.817 30.508 28.738 -0.078 0.000 1.261 66 Q HN 0.708 nan 8.270 nan 0.000 0.444 67 K N 2.459 122.834 120.400 -0.041 0.000 2.402 67 K HA 0.060 4.380 4.320 0.000 0.000 0.265 67 K C -0.327 176.244 176.600 -0.050 0.000 0.978 67 K CA 0.577 56.834 56.287 -0.049 0.000 0.913 67 K CB 0.410 32.886 32.500 -0.041 0.000 0.954 67 K HN 0.787 nan 8.250 nan 0.000 0.511 68 R N 0.000 120.469 120.500 -0.051 0.000 2.786 68 R HA 0.000 4.340 4.340 0.000 0.000 0.208 68 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 68 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 68 R HN 0.000 nan 8.270 nan 0.000 0.535