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 1l2w_1_I DATA FIRST_RESID 22 DATA SEQUENCE SVGEMSGRSV SQQTSDQYAN NLAGRTESPQ GSSLASRIIE RLSSVAHSVI DATA SEQUENCE GFIQRMF 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.601 174.600 0.002 0.000 1.055 22 S CA 0.000 58.201 58.200 0.002 0.000 1.107 22 S CB 0.000 63.201 63.200 0.002 0.000 0.593 23 V N 2.398 122.313 119.914 0.002 0.000 2.763 23 V HA 0.639 4.770 4.120 0.020 0.000 0.306 23 V C 1.450 177.545 176.094 0.002 0.000 1.059 23 V CA 0.588 62.889 62.300 0.002 0.000 1.138 23 V CB -0.307 31.517 31.823 0.002 0.000 0.940 23 V HN 2.280 nan 8.190 nan 0.000 0.489 24 G N 2.117 110.918 108.800 0.002 0.000 2.136 24 G HA2 -0.187 3.785 3.960 0.020 0.000 0.242 24 G HA3 -0.187 3.785 3.960 0.020 0.000 0.242 24 G C -0.133 174.768 174.900 0.003 0.000 0.989 24 G CA 0.424 45.526 45.100 0.002 0.000 0.682 24 G HN 1.034 nan 8.290 nan 0.000 0.522 25 E N -0.961 119.241 120.200 0.003 0.000 2.408 25 E HA 0.753 5.115 4.350 0.020 0.000 0.275 25 E C 0.071 176.673 176.600 0.003 0.000 0.935 25 E CA -0.813 55.589 56.400 0.003 0.000 0.775 25 E CB 1.963 31.664 29.700 0.003 0.000 1.277 25 E HN 0.627 nan 8.360 nan 0.000 0.455 26 M N -1.327 118.275 119.600 0.003 0.000 2.413 26 M HA 0.487 4.978 4.480 0.020 0.000 0.287 26 M C -0.907 175.395 176.300 0.004 0.000 1.186 26 M CA -0.614 54.688 55.300 0.003 0.000 0.927 26 M CB 2.194 34.796 32.600 0.004 0.000 1.715 26 M HN 0.335 nan 8.290 nan 0.000 0.478 27 S N 1.850 117.552 115.700 0.004 0.000 3.631 27 S HA -0.092 4.389 4.470 0.020 0.000 0.366 27 S C 1.062 175.664 174.600 0.004 0.000 0.993 27 S CA 1.518 59.720 58.200 0.004 0.000 1.167 27 S CB -1.767 61.435 63.200 0.004 0.000 0.909 27 S HN 2.209 nan 8.310 nan 0.000 0.478 28 G N 0.271 109.073 108.800 0.003 0.000 2.337 28 G HA2 -0.334 3.637 3.960 0.020 0.000 0.290 28 G HA3 -0.334 3.637 3.960 0.020 0.000 0.290 28 G C -0.018 174.883 174.900 0.003 0.000 1.003 28 G CA 1.193 46.295 45.100 0.003 0.000 0.825 28 G HN 0.766 nan 8.290 nan 0.000 0.509 29 R N -0.722 119.780 120.500 0.003 0.000 2.750 29 R HA 0.591 4.943 4.340 0.020 0.000 0.281 29 R C -0.043 176.259 176.300 0.004 0.000 0.972 29 R CA -0.459 55.643 56.100 0.004 0.000 0.912 29 R CB 1.664 31.967 30.300 0.004 0.000 1.187 29 R HN 0.160 nan 8.270 nan 0.000 0.464 30 S N 1.137 116.839 115.700 0.004 0.000 2.564 30 S HA 0.293 4.775 4.470 0.020 0.000 0.278 30 S C -0.195 174.407 174.600 0.004 0.000 1.333 30 S CA -0.488 57.715 58.200 0.004 0.000 1.048 30 S CB 0.599 63.801 63.200 0.003 0.000 0.900 30 S HN 0.288 nan 8.310 nan 0.000 0.505 31 V N 4.355 124.272 119.914 0.004 0.000 2.667 31 V HA 0.799 4.930 4.120 0.020 0.000 0.308 31 V C -0.104 175.992 176.094 0.004 0.000 1.048 31 V CA -0.547 61.755 62.300 0.004 0.000 0.928 31 V CB 1.741 33.567 31.823 0.004 0.000 1.004 31 V HN 1.035 nan 8.190 nan 0.000 0.444 32 S N 2.590 118.293 115.700 0.005 0.000 2.570 32 S HA 0.569 5.051 4.470 0.020 0.000 0.270 32 S C -1.090 173.513 174.600 0.005 0.000 1.149 32 S CA -0.854 57.349 58.200 0.005 0.000 0.837 32 S CB 1.853 65.056 63.200 0.005 0.000 1.124 32 S HN 0.747 nan 8.310 nan 0.000 0.465 33 Q N 0.550 120.353 119.800 0.005 0.000 2.259 33 Q HA 0.497 4.848 4.340 0.020 0.000 0.246 33 Q C -0.868 175.135 176.000 0.006 0.000 0.920 33 Q CA -0.339 55.467 55.803 0.005 0.000 0.895 33 Q CB 1.049 29.789 28.738 0.004 0.000 1.220 33 Q HN 0.741 nan 8.270 nan 0.000 0.439 34 Q N 1.750 121.554 119.800 0.007 0.000 2.331 34 Q HA 0.323 4.675 4.340 0.020 0.000 0.272 34 Q C -1.373 174.632 176.000 0.009 0.000 1.062 34 Q CA -0.642 55.166 55.803 0.009 0.000 0.806 34 Q CB 2.231 30.976 28.738 0.011 0.000 1.312 34 Q HN 0.682 nan 8.270 nan 0.000 0.431 35 T N 2.379 116.939 114.554 0.009 0.000 2.853 35 T HA 0.134 4.496 4.350 0.020 0.000 0.298 35 T C -0.120 174.587 174.700 0.012 0.000 0.978 35 T CA 0.185 62.290 62.100 0.009 0.000 1.152 35 T CB 0.672 69.545 68.868 0.009 0.000 0.914 35 T HN 0.480 nan 8.240 nan 0.000 0.539 36 S N 3.188 118.893 115.700 0.010 0.000 2.549 36 S HA 0.194 4.676 4.470 0.020 0.000 0.279 36 S C 0.508 175.118 174.600 0.018 0.000 1.321 36 S CA -0.907 57.300 58.200 0.012 0.000 1.054 36 S CB 0.359 63.559 63.200 0.001 0.000 0.899 36 S HN 0.831 nan 8.310 nan 0.000 0.497 37 D N 1.146 121.565 120.400 0.033 0.000 2.451 37 D HA 0.118 4.769 4.640 0.020 0.000 0.259 37 D C 1.097 177.425 176.300 0.046 0.000 1.201 37 D CA -0.577 53.450 54.000 0.045 0.000 1.028 37 D CB 0.194 41.034 40.800 0.067 0.000 1.095 37 D HN 0.500 nan 8.370 nan 0.000 0.539 38 Q N -1.195 118.640 119.800 0.057 0.000 2.096 38 Q HA -0.258 4.094 4.340 0.020 0.000 0.204 38 Q C 1.715 177.758 176.000 0.072 0.000 0.982 38 Q CA 1.233 57.068 55.803 0.054 0.000 0.850 38 Q CB -0.328 28.445 28.738 0.059 0.000 0.901 38 Q HN 0.661 nan 8.270 nan 0.000 0.422 39 Y N 0.172 120.472 120.300 0.001 0.000 2.242 39 Y HA -0.135 4.427 4.550 0.020 0.000 0.291 39 Y C 1.970 177.871 175.900 0.002 0.000 1.137 39 Y CA 1.444 59.545 58.100 0.001 0.000 1.181 39 Y CB -0.510 37.951 38.460 0.001 0.000 0.989 39 Y HN 0.203 nan 8.280 nan 0.000 0.527 40 A N 0.555 123.303 122.820 -0.119 0.000 1.873 40 A HA -0.193 4.139 4.320 0.020 0.000 0.215 40 A C 2.160 179.643 177.584 -0.169 0.000 1.186 40 A CA 1.716 53.643 52.037 -0.182 0.000 0.616 40 A CB -0.811 18.170 19.000 -0.033 0.000 0.823 40 A HN 0.589 nan 8.150 nan 0.000 0.442 41 N N 0.016 118.660 118.700 -0.094 0.000 2.166 41 N HA -0.182 4.570 4.740 0.020 0.000 0.186 41 N C 1.663 177.116 175.510 -0.095 0.000 1.019 41 N CA 1.697 54.704 53.050 -0.072 0.000 0.856 41 N CB -0.409 38.057 38.487 -0.035 0.000 0.993 41 N HN 0.662 nan 8.380 nan 0.000 0.426 42 N N 0.792 119.419 118.700 -0.123 0.000 2.171 42 N HA -0.071 4.680 4.740 0.020 0.000 0.184 42 N C 1.677 177.087 175.510 -0.167 0.000 1.021 42 N CA 0.381 53.362 53.050 -0.115 0.000 0.854 42 N CB -0.226 38.215 38.487 -0.076 0.000 0.994 42 N HN 0.035 nan 8.380 nan 0.000 0.426 43 L N 0.573 121.607 121.223 -0.316 0.000 2.083 43 L HA 0.110 4.462 4.340 0.020 0.000 0.209 43 L C 2.042 178.810 176.870 -0.170 0.000 1.083 43 L CA 1.749 56.407 54.840 -0.304 0.000 0.752 43 L CB -1.037 40.703 42.059 -0.531 0.000 0.899 43 L HN 0.232 nan 8.230 nan 0.000 0.433 44 A N -0.740 121.989 122.820 -0.151 0.000 2.024 44 A HA -0.055 4.277 4.320 0.020 0.000 0.220 44 A C 2.065 179.610 177.584 -0.064 0.000 1.164 44 A CA 1.435 53.418 52.037 -0.091 0.000 0.643 44 A CB -1.229 17.727 19.000 -0.075 0.000 0.806 44 A HN 0.525 nan 8.150 nan 0.000 0.451 45 G N -1.241 107.521 108.800 -0.064 0.000 3.337 45 G HA2 0.246 4.218 3.960 0.020 0.000 0.246 45 G HA3 0.246 4.218 3.960 0.020 0.000 0.246 45 G C 0.561 175.438 174.900 -0.038 0.000 1.131 45 G CA -0.217 44.857 45.100 -0.043 0.000 0.773 45 G HN 0.518 nan 8.290 nan 0.000 0.544 46 R N 1.540 122.012 120.500 -0.046 0.000 2.504 46 R HA 0.200 4.552 4.340 0.020 0.000 0.291 46 R C -0.009 176.279 176.300 -0.021 0.000 0.974 46 R CA 0.870 56.950 56.100 -0.034 0.000 1.077 46 R CB 0.117 30.395 30.300 -0.037 0.000 0.926 46 R HN 0.221 nan 8.270 nan 0.000 0.407 47 T N 0.566 115.111 114.554 -0.014 0.000 2.916 47 T HA 0.442 4.804 4.350 0.020 0.000 0.292 47 T C -0.725 173.972 174.700 -0.004 0.000 1.064 47 T CA -0.990 61.105 62.100 -0.008 0.000 1.011 47 T CB 2.039 70.903 68.868 -0.007 0.000 1.152 47 T HN 0.649 nan 8.240 nan 0.000 0.510 48 E N 0.889 121.088 120.200 -0.002 0.000 2.275 48 E HA 0.479 4.841 4.350 0.020 0.000 0.270 48 E C -0.565 176.036 176.600 0.001 0.000 0.882 48 E CA -0.790 55.610 56.400 0.001 0.000 0.758 48 E CB 1.815 31.516 29.700 0.002 0.000 1.195 48 E HN 0.885 nan 8.360 nan 0.000 0.419 49 S N 3.465 119.166 115.700 0.002 0.000 2.549 49 S HA 0.256 4.738 4.470 0.020 0.000 0.286 49 S C -2.057 172.544 174.600 0.002 0.000 1.314 49 S CA -1.079 57.122 58.200 0.001 0.000 1.062 49 S CB 0.245 63.446 63.200 0.002 0.000 0.865 49 S HN 0.299 nan 8.310 nan 0.000 0.498 50 P HA 0.275 nan 4.420 nan 0.000 0.272 50 P C -0.636 176.665 177.300 0.002 0.000 1.240 50 P CA -0.589 62.512 63.100 0.002 0.000 0.791 50 P CB 0.402 32.103 31.700 0.001 0.000 0.978 51 Q N 0.133 119.934 119.800 0.003 0.000 2.266 51 Q HA 0.533 4.885 4.340 0.020 0.000 0.261 51 Q C 0.109 176.110 176.000 0.002 0.000 0.985 51 Q CA -0.904 54.900 55.803 0.003 0.000 0.873 51 Q CB 1.258 29.998 28.738 0.003 0.000 1.306 51 Q HN 0.631 nan 8.270 nan 0.000 0.447 52 G N 1.336 110.137 108.800 0.002 0.000 2.664 52 G HA2 0.120 4.092 3.960 0.020 0.000 0.242 52 G HA3 0.120 4.092 3.960 0.020 0.000 0.242 52 G C -0.071 174.830 174.900 0.002 0.000 1.225 52 G CA 0.014 45.116 45.100 0.002 0.000 0.849 52 G HN 0.722 nan 8.290 nan 0.000 0.581 53 S N -1.262 114.439 115.700 0.002 0.000 2.576 53 S HA 0.387 4.869 4.470 0.020 0.000 0.272 53 S C 1.039 175.641 174.600 0.002 0.000 1.352 53 S CA 0.499 58.701 58.200 0.002 0.000 1.021 53 S CB 1.459 64.660 63.200 0.002 0.000 0.887 53 S HN 1.636 nan 8.310 nan 0.000 0.542 54 S N 0.446 116.147 115.700 0.003 0.000 2.389 54 S HA 0.039 4.520 4.470 0.020 0.000 0.261 54 S C 0.913 175.515 174.600 0.003 0.000 0.992 54 S CA 0.128 58.329 58.200 0.003 0.000 1.497 54 S CB -0.766 62.436 63.200 0.003 0.000 1.217 54 S HN 0.510 nan 8.310 nan 0.000 0.633 55 L N 3.026 124.251 121.223 0.003 0.000 2.056 55 L HA 0.380 4.732 4.340 0.020 0.000 0.207 55 L C 2.692 179.564 176.870 0.003 0.000 1.078 55 L CA 2.231 57.073 54.840 0.003 0.000 0.749 55 L CB -1.002 41.059 42.059 0.003 0.000 0.901 55 L HN 0.506 nan 8.230 nan 0.000 0.433 56 A N -1.340 121.482 122.820 0.002 0.000 2.019 56 A HA -0.129 4.203 4.320 0.020 0.000 0.219 56 A C 1.864 179.449 177.584 0.002 0.000 1.164 56 A CA 1.405 53.444 52.037 0.002 0.000 0.644 56 A CB -0.857 18.143 19.000 0.002 0.000 0.805 56 A HN 0.576 nan 8.150 nan 0.000 0.449 57 S N -0.573 115.128 115.700 0.002 0.000 2.704 57 S HA 0.597 5.079 4.470 0.020 0.000 0.241 57 S C 0.073 174.674 174.600 0.002 0.000 1.264 57 S CA -0.720 57.481 58.200 0.002 0.000 1.236 57 S CB -0.169 63.032 63.200 0.002 0.000 0.928 57 S HN 0.454 nan 8.310 nan 0.000 0.492 58 R N 0.057 120.559 120.500 0.002 0.000 2.707 58 R HA 0.459 4.811 4.340 0.020 0.000 0.272 58 R C -1.107 175.194 176.300 0.003 0.000 1.011 58 R CA -0.796 55.306 56.100 0.003 0.000 0.893 58 R CB 1.403 31.705 30.300 0.003 0.000 1.233 58 R HN 0.332 nan 8.270 nan 0.000 0.464 59 I N 3.773 124.345 120.570 0.003 0.000 2.471 59 I HA 0.121 4.303 4.170 0.020 0.000 0.294 59 I C -0.081 176.038 176.117 0.004 0.000 1.123 59 I CA 0.490 61.792 61.300 0.003 0.000 1.336 59 I CB -0.018 37.984 38.000 0.003 0.000 1.430 59 I HN 0.270 nan 8.210 nan 0.000 0.533 60 I N 7.175 127.748 120.570 0.004 0.000 2.377 60 I HA 0.386 4.567 4.170 0.020 0.000 0.293 60 I C -0.080 176.039 176.117 0.004 0.000 0.987 60 I CA -0.425 60.878 61.300 0.004 0.000 1.185 60 I CB 1.322 39.325 38.000 0.004 0.000 1.341 60 I HN 0.573 nan 8.210 nan 0.000 0.455 61 E N 4.728 124.931 120.200 0.005 0.000 2.356 61 E HA 0.363 4.724 4.350 0.020 0.000 0.275 61 E C -0.998 175.605 176.600 0.005 0.000 0.904 61 E CA -1.081 55.322 56.400 0.005 0.000 0.757 61 E CB 2.721 32.424 29.700 0.005 0.000 1.232 61 E HN 0.426 nan 8.360 nan 0.000 0.442 62 R N 3.202 123.705 120.500 0.004 0.000 2.296 62 R HA 0.178 4.530 4.340 0.020 0.000 0.323 62 R C -0.318 175.985 176.300 0.005 0.000 1.067 62 R CA -0.340 55.763 56.100 0.004 0.000 0.946 62 R CB 0.240 30.541 30.300 0.001 0.000 0.991 62 R HN 0.561 nan 8.270 nan 0.000 0.448 63 L N 4.301 125.528 121.223 0.008 0.000 2.640 63 L HA -0.125 4.226 4.340 0.020 0.000 0.280 63 L C 1.547 178.422 176.870 0.008 0.000 1.229 63 L CA 0.359 55.205 54.840 0.010 0.000 0.919 63 L CB 0.784 42.852 42.059 0.015 0.000 1.168 63 L HN 0.881 nan 8.230 nan 0.000 0.496 64 S N 0.200 115.906 115.700 0.009 0.000 2.478 64 S HA 0.057 4.539 4.470 0.020 0.000 0.222 64 S C 0.590 175.195 174.600 0.008 0.000 1.008 64 S CA 0.192 58.396 58.200 0.007 0.000 0.928 64 S CB 0.226 63.430 63.200 0.007 0.000 0.781 64 S HN 0.721 nan 8.310 nan 0.000 0.518 65 S N -0.408 115.299 115.700 0.012 0.000 2.625 65 S HA 0.735 5.217 4.470 0.020 0.000 0.271 65 S C -1.270 173.342 174.600 0.019 0.000 1.161 65 S CA -0.863 57.345 58.200 0.013 0.000 0.820 65 S CB 1.586 64.794 63.200 0.013 0.000 1.137 65 S HN 0.164 nan 8.310 nan 0.000 0.470 66 V N 1.414 121.340 119.914 0.019 0.000 2.495 66 V HA 0.807 4.938 4.120 0.020 0.000 0.298 66 V C 0.915 177.028 176.094 0.032 0.000 1.031 66 V CA -0.397 61.920 62.300 0.030 0.000 0.871 66 V CB 1.101 32.943 31.823 0.032 0.000 0.988 66 V HN 1.327 nan 8.190 nan 0.000 0.432 67 A N 2.477 125.326 122.820 0.049 0.000 2.455 67 A HA 0.106 4.437 4.320 0.020 0.000 0.244 67 A C 1.283 178.918 177.584 0.085 0.000 1.099 67 A CA 0.397 52.474 52.037 0.068 0.000 0.786 67 A CB -0.154 18.886 19.000 0.067 0.000 1.051 67 A HN 1.029 nan 8.150 nan 0.000 0.508 68 H N 0.477 119.564 119.070 0.028 0.000 2.333 68 H HA -0.098 4.469 4.556 0.019 0.000 0.302 68 H C 2.351 177.702 175.328 0.039 0.000 1.075 68 H CA 2.373 58.439 56.048 0.030 0.000 1.348 68 H CB -0.288 29.486 29.762 0.020 0.000 1.393 68 H HN 0.756 nan 8.280 nan 0.000 0.509 69 S N -0.069 115.778 115.700 0.246 0.000 2.469 69 S HA -0.056 4.426 4.470 0.020 0.000 0.238 69 S C 2.199 176.886 174.600 0.144 0.000 0.998 69 S CA 1.078 59.376 58.200 0.163 0.000 0.957 69 S CB -0.666 62.571 63.200 0.061 0.000 0.764 69 S HN 0.159 nan 8.310 nan 0.000 0.514 70 V N 1.740 121.736 119.914 0.136 0.000 2.535 70 V HA 0.031 4.163 4.120 0.020 0.000 0.246 70 V C 2.354 178.560 176.094 0.187 0.000 1.045 70 V CA 1.104 63.508 62.300 0.175 0.000 1.058 70 V CB -0.692 31.212 31.823 0.135 0.000 0.689 70 V HN 0.460 nan 8.190 nan 0.000 0.461 71 I N 1.286 121.917 120.570 0.101 0.000 2.127 71 I HA -0.179 4.002 4.170 0.020 0.000 0.241 71 I C 2.683 178.843 176.117 0.071 0.000 1.075 71 I CA 1.935 63.267 61.300 0.054 0.000 1.334 71 I CB -1.122 36.848 38.000 -0.050 0.000 1.040 71 I HN 0.395 nan 8.210 nan 0.000 0.405 72 G N 0.835 109.687 108.800 0.088 0.000 2.459 72 G HA2 -0.329 3.642 3.960 0.020 0.000 0.217 72 G HA3 -0.329 3.642 3.960 0.020 0.000 0.217 72 G C 1.614 176.574 174.900 0.101 0.000 1.183 72 G CA 0.803 45.958 45.100 0.092 0.000 0.776 72 G HN 0.302 nan 8.290 nan 0.000 0.552 73 F N 1.557 121.499 119.950 -0.013 0.000 2.065 73 F HA -0.109 4.424 4.527 0.010 0.000 0.298 73 F C 2.532 178.253 175.800 -0.132 0.000 1.112 73 F CA 1.314 59.274 58.000 -0.067 0.000 1.212 73 F CB -0.415 38.563 39.000 -0.036 0.000 0.975 73 F HN 0.125 nan 8.300 nan 0.000 0.476 74 I N 0.142 120.701 120.570 -0.019 0.000 2.076 74 I HA -0.387 3.795 4.170 0.020 0.000 0.237 74 I C 2.440 178.531 176.117 -0.043 0.000 1.059 74 I CA 1.956 63.276 61.300 0.034 0.000 1.317 74 I CB -0.781 37.372 38.000 0.254 0.000 1.037 74 I HN 0.222 nan 8.210 nan 0.000 0.398 75 Q N -0.159 119.645 119.800 0.007 0.000 2.364 75 Q HA -0.214 4.138 4.340 0.020 0.000 0.209 75 Q C 2.228 178.183 176.000 -0.075 0.000 0.977 75 Q CA 0.917 56.718 55.803 -0.002 0.000 0.885 75 Q CB -0.155 28.588 28.738 0.009 0.000 0.941 75 Q HN 0.402 nan 8.270 nan 0.000 0.464 76 R N 0.240 120.647 120.500 -0.156 0.000 2.075 76 R HA 0.020 4.372 4.340 0.020 0.000 0.226 76 R C 1.483 177.617 176.300 -0.276 0.000 1.114 76 R CA 1.020 57.015 56.100 -0.176 0.000 0.972 76 R CB 0.194 30.407 30.300 -0.145 0.000 0.869 76 R HN 0.211 nan 8.270 nan 0.000 0.437 77 M N -0.507 118.764 119.600 -0.549 0.000 2.346 77 M HA 0.264 4.756 4.480 0.020 0.000 0.280 77 M C -0.686 175.282 176.300 -0.553 0.000 1.075 77 M CA 0.047 54.968 55.300 -0.631 0.000 0.989 77 M CB 0.926 32.968 32.600 -0.930 0.000 1.447 77 M HN -0.040 nan 8.290 nan 0.000 0.511 78 F N 0.000 119.854 119.950 -0.160 0.000 2.286 78 F HA 0.000 4.533 4.527 0.010 0.000 0.279 78 F CA 0.000 57.933 58.000 -0.111 0.000 1.383 78 F CB 0.000 38.931 39.000 -0.114 0.000 1.145 78 F HN 0.000 nan 8.300 nan 0.000 0.574