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 2a6q_1_D DATA FIRST_RESID 7 DATA SEQUENCE GPHMRTISYS EARQNLSATM MKAVEDHAPI LITRQNGEAC VLMSLEEYNS DATA SEQUENCE LEETAYLL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 7 G C 0.000 174.935 174.900 0.058 0.000 0.946 7 G CA 0.000 45.134 45.100 0.057 0.000 0.502 8 P HA 0.150 nan 4.420 nan 0.000 0.226 8 P C 0.516 177.853 177.300 0.062 0.000 1.161 8 P CA 0.035 63.164 63.100 0.048 0.000 0.804 8 P CB 0.038 31.754 31.700 0.026 0.000 0.829 9 H N 1.666 120.740 119.070 0.006 0.000 3.232 9 H HA -0.054 4.501 4.556 -0.002 0.000 0.276 9 H C 0.333 175.664 175.328 0.004 0.000 0.882 9 H CA 0.467 56.518 56.048 0.005 0.000 1.415 9 H CB -0.155 29.610 29.762 0.004 0.000 1.405 9 H HN 0.096 nan 8.280 nan 0.000 0.543 10 M N 4.942 124.501 119.600 -0.067 0.000 2.240 10 M HA -0.112 4.367 4.480 -0.002 0.000 0.346 10 M C 1.179 177.575 176.300 0.160 0.000 1.236 10 M CA 0.918 56.234 55.300 0.026 0.000 0.986 10 M CB 0.235 32.799 32.600 -0.060 0.000 1.786 10 M HN 0.509 nan 8.290 nan 0.000 0.457 11 R N 2.299 122.855 120.500 0.094 0.000 2.522 11 R HA 0.091 4.430 4.340 -0.002 0.000 0.284 11 R C -0.945 175.401 176.300 0.076 0.000 1.032 11 R CA 0.512 56.661 56.100 0.081 0.000 1.049 11 R CB 0.445 30.771 30.300 0.045 0.000 0.956 11 R HN 0.617 nan 8.270 nan 0.000 0.422 12 T N 6.599 121.202 114.554 0.081 0.000 2.807 12 T HA 0.498 4.847 4.350 -0.002 0.000 0.279 12 T C -0.196 174.530 174.700 0.043 0.000 0.993 12 T CA -0.648 61.494 62.100 0.070 0.000 0.970 12 T CB 0.900 69.828 68.868 0.099 0.000 0.950 12 T HN 0.641 nan 8.240 nan 0.000 0.441 13 I N -0.488 120.104 120.570 0.036 0.000 2.969 13 I HA 0.787 4.956 4.170 -0.002 0.000 0.307 13 I C 0.038 176.176 176.117 0.034 0.000 1.149 13 I CA -1.171 60.144 61.300 0.025 0.000 1.008 13 I CB 2.341 40.346 38.000 0.009 0.000 1.232 13 I HN 0.608 nan 8.210 nan 0.000 0.435 14 S N 2.483 118.202 115.700 0.032 0.000 2.632 14 S HA 0.204 4.673 4.470 -0.002 0.000 0.267 14 S C 0.803 175.442 174.600 0.066 0.000 1.276 14 S CA -0.252 57.984 58.200 0.060 0.000 0.998 14 S CB 0.951 64.184 63.200 0.057 0.000 0.953 14 S HN 0.840 nan 8.310 nan 0.000 0.547 15 Y N 2.370 122.672 120.300 0.003 0.000 2.114 15 Y HA -0.174 4.377 4.550 0.001 0.000 0.282 15 Y C 2.439 178.339 175.900 0.001 0.000 1.165 15 Y CA 2.314 60.415 58.100 0.001 0.000 1.148 15 Y CB -0.999 37.461 38.460 0.000 0.000 0.972 15 Y HN 0.714 nan 8.280 nan 0.000 0.504 16 S N 0.220 115.892 115.700 -0.046 0.000 2.387 16 S HA -0.236 4.233 4.470 -0.002 0.000 0.230 16 S C 1.936 176.436 174.600 -0.168 0.000 1.035 16 S CA 1.452 59.579 58.200 -0.122 0.000 1.014 16 S CB -0.389 62.825 63.200 0.023 0.000 0.836 16 S HN 0.558 nan 8.310 nan 0.000 0.466 17 E N 1.337 121.472 120.200 -0.108 0.000 2.047 17 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 17 E C 2.295 178.819 176.600 -0.128 0.000 0.987 17 E CA 1.098 57.446 56.400 -0.088 0.000 0.799 17 E CB -0.307 29.366 29.700 -0.045 0.000 0.752 17 E HN 0.423 nan 8.360 nan 0.000 0.449 18 A N 1.406 124.129 122.820 -0.161 0.000 1.908 18 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 18 A C 2.230 179.673 177.584 -0.236 0.000 1.181 18 A CA 2.012 53.950 52.037 -0.166 0.000 0.627 18 A CB -0.504 18.413 19.000 -0.140 0.000 0.818 18 A HN 0.150 nan 8.150 nan 0.000 0.445 19 R N -0.043 120.201 120.500 -0.427 0.000 2.092 19 R HA -0.126 4.213 4.340 -0.002 0.000 0.231 19 R C 2.249 178.425 176.300 -0.206 0.000 1.119 19 R CA 2.071 57.927 56.100 -0.407 0.000 0.970 19 R CB -0.646 29.236 30.300 -0.696 0.000 0.864 19 R HN 0.674 nan 8.270 nan 0.000 0.440 20 Q N 0.127 119.824 119.800 -0.171 0.000 2.167 20 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 20 Q C -0.706 175.251 176.000 -0.073 0.000 0.970 20 Q CA 1.609 57.354 55.803 -0.097 0.000 0.855 20 Q CB 0.120 28.812 28.738 -0.076 0.000 0.911 20 Q HN 0.571 nan 8.270 nan 0.000 0.438 21 N N -0.791 117.863 118.700 -0.077 0.000 2.732 21 N HA 0.066 4.805 4.740 -0.002 0.000 0.235 21 N C -0.220 175.257 175.510 -0.054 0.000 1.466 21 N CA -0.208 52.809 53.050 -0.054 0.000 0.751 21 N CB 0.468 38.931 38.487 -0.040 0.000 1.317 21 N HN 0.033 nan 8.380 nan 0.000 0.525 22 L N 0.827 122.015 121.223 -0.058 0.000 2.083 22 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 22 L C 2.131 178.982 176.870 -0.032 0.000 1.083 22 L CA 2.325 57.135 54.840 -0.050 0.000 0.752 22 L CB -0.730 41.300 42.059 -0.048 0.000 0.899 22 L HN 0.662 nan 8.230 nan 0.000 0.433 23 S N -0.630 115.054 115.700 -0.026 0.000 2.368 23 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 23 S C 2.137 176.728 174.600 -0.015 0.000 1.030 23 S CA 0.910 59.100 58.200 -0.018 0.000 0.999 23 S CB -1.064 62.127 63.200 -0.015 0.000 0.844 23 S HN 0.505 nan 8.310 nan 0.000 0.459 24 A N 1.813 124.622 122.820 -0.018 0.000 1.930 24 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 24 A C 2.424 180.001 177.584 -0.012 0.000 1.175 24 A CA 1.994 54.023 52.037 -0.013 0.000 0.627 24 A CB -1.628 17.362 19.000 -0.016 0.000 0.815 24 A HN 0.576 nan 8.150 nan 0.000 0.443 25 T N 0.256 114.798 114.554 -0.019 0.000 2.708 25 T HA -0.168 4.181 4.350 -0.002 0.000 0.266 25 T C 1.952 176.645 174.700 -0.011 0.000 1.037 25 T CA 1.854 63.944 62.100 -0.017 0.000 1.146 25 T CB -0.342 68.510 68.868 -0.026 0.000 0.865 25 T HN 0.453 nan 8.240 nan 0.000 0.435 26 M N 0.154 119.747 119.600 -0.012 0.000 2.117 26 M HA -0.071 4.408 4.480 -0.002 0.000 0.262 26 M C 2.455 178.755 176.300 -0.001 0.000 1.065 26 M CA 1.462 56.757 55.300 -0.008 0.000 1.114 26 M CB -0.467 32.127 32.600 -0.010 0.000 1.361 26 M HN 0.207 nan 8.290 nan 0.000 0.408 27 M N 1.075 120.675 119.600 -0.000 0.000 2.065 27 M HA -0.205 4.274 4.480 -0.002 0.000 0.259 27 M C 1.817 178.123 176.300 0.010 0.000 1.069 27 M CA 2.045 57.349 55.300 0.006 0.000 1.110 27 M CB -0.240 32.362 32.600 0.003 0.000 1.328 27 M HN 0.003 nan 8.290 nan 0.000 0.405 28 K N -0.001 120.403 120.400 0.007 0.000 2.009 28 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 28 K C 2.085 178.693 176.600 0.014 0.000 1.049 28 K CA 1.718 58.011 56.287 0.011 0.000 0.929 28 K CB -0.780 31.724 32.500 0.007 0.000 0.714 28 K HN 0.490 nan 8.250 nan 0.000 0.440 29 A N 1.130 123.953 122.820 0.006 0.000 1.917 29 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 29 A C 2.451 180.038 177.584 0.006 0.000 1.182 29 A CA 1.892 53.928 52.037 -0.002 0.000 0.633 29 A CB -0.835 18.158 19.000 -0.012 0.000 0.819 29 A HN 0.107 nan 8.150 nan 0.000 0.448 30 V N -0.567 119.360 119.914 0.022 0.000 2.379 30 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 30 V C 2.487 178.628 176.094 0.077 0.000 1.044 30 V CA 2.199 64.531 62.300 0.052 0.000 1.036 30 V CB -0.719 31.131 31.823 0.044 0.000 0.664 30 V HN 0.607 nan 8.190 nan 0.000 0.453 31 E N 1.651 121.882 120.200 0.052 0.000 2.021 31 E HA -0.243 4.106 4.350 -0.002 0.000 0.200 31 E C 1.523 178.165 176.600 0.068 0.000 1.015 31 E CA 1.991 58.421 56.400 0.051 0.000 0.824 31 E CB -0.335 29.385 29.700 0.032 0.000 0.762 31 E HN 0.873 nan 8.360 nan 0.000 0.454 32 D N -2.032 118.407 120.400 0.065 0.000 2.319 32 D HA -0.000 4.639 4.640 -0.002 0.000 0.230 32 D C -0.192 176.190 176.300 0.136 0.000 1.094 32 D CA 0.305 54.352 54.000 0.079 0.000 0.856 32 D CB -0.402 40.429 40.800 0.052 0.000 0.915 32 D HN 0.334 nan 8.370 nan 0.000 0.517 33 H N -0.284 118.795 119.070 0.016 0.000 2.626 33 H HA -0.210 4.345 4.556 -0.002 0.000 0.317 33 H C -0.948 174.391 175.328 0.019 0.000 1.140 33 H CA 0.527 56.586 56.048 0.018 0.000 1.134 33 H CB -1.328 28.444 29.762 0.016 0.000 1.486 33 H HN 0.468 nan 8.280 nan 0.000 0.417 34 A N 1.021 123.810 122.820 -0.051 0.000 2.486 34 A HA 0.644 4.963 4.320 -0.002 0.000 0.300 34 A C -2.708 174.843 177.584 -0.056 0.000 1.048 34 A CA -1.042 50.963 52.037 -0.053 0.000 0.696 34 A CB 1.960 20.964 19.000 0.007 0.000 1.278 34 A HN 0.194 nan 8.150 nan 0.000 0.405 35 P HA 0.413 nan 4.420 nan 0.000 0.272 35 P C -0.803 176.487 177.300 -0.016 0.000 1.223 35 P CA 0.118 63.196 63.100 -0.036 0.000 0.784 35 P CB 0.830 32.510 31.700 -0.033 0.000 0.923 36 I N 2.038 122.603 120.570 -0.008 0.000 2.433 36 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 36 I C 0.200 176.321 176.117 0.007 0.000 1.001 36 I CA -1.176 60.126 61.300 0.004 0.000 1.119 36 I CB 1.824 39.827 38.000 0.005 0.000 1.289 36 I HN 0.194 nan 8.210 nan 0.000 0.438 37 L N 8.307 129.539 121.223 0.015 0.000 2.281 37 L HA 0.479 4.818 4.340 -0.002 0.000 0.285 37 L C -0.607 176.282 176.870 0.031 0.000 1.074 37 L CA 0.251 55.102 54.840 0.019 0.000 0.817 37 L CB 0.533 42.604 42.059 0.019 0.000 1.168 37 L HN 0.373 nan 8.230 nan 0.000 0.434 38 I N 4.996 125.587 120.570 0.036 0.000 2.354 38 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 38 I C 0.228 176.386 176.117 0.070 0.000 1.007 38 I CA -0.502 60.831 61.300 0.055 0.000 1.167 38 I CB 1.356 39.393 38.000 0.063 0.000 1.320 38 I HN 0.674 nan 8.210 nan 0.000 0.458 39 T N 3.433 118.031 114.554 0.073 0.000 2.909 39 T HA 0.597 4.946 4.350 -0.002 0.000 0.286 39 T C -0.025 174.729 174.700 0.090 0.000 1.002 39 T CA -0.788 61.352 62.100 0.067 0.000 1.074 39 T CB 1.571 70.471 68.868 0.054 0.000 0.984 39 T HN 0.493 nan 8.240 nan 0.000 0.495 40 R N 1.095 121.624 120.500 0.048 0.000 2.803 40 R HA 0.283 4.622 4.340 -0.002 0.000 0.276 40 R C 1.742 178.042 176.300 -0.001 0.000 0.978 40 R CA -0.885 55.223 56.100 0.014 0.000 0.939 40 R CB 1.793 32.059 30.300 -0.057 0.000 1.179 40 R HN 0.930 nan 8.270 nan 0.000 0.472 41 Q N 1.374 121.165 119.800 -0.014 0.000 2.234 41 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 41 Q C 0.811 176.800 176.000 -0.019 0.000 0.980 41 Q CA 1.885 57.683 55.803 -0.009 0.000 0.869 41 Q CB -0.189 28.542 28.738 -0.012 0.000 0.912 41 Q HN 0.566 nan 8.270 nan 0.000 0.436 42 N N 0.303 118.981 118.700 -0.036 0.000 2.521 42 N HA 0.015 4.754 4.740 -0.002 0.000 0.188 42 N C 1.145 176.643 175.510 -0.020 0.000 1.146 42 N CA 1.156 54.187 53.050 -0.031 0.000 0.893 42 N CB 0.519 38.979 38.487 -0.045 0.000 0.975 42 N HN 0.512 nan 8.380 nan 0.000 0.451 43 G N -0.342 108.450 108.800 -0.013 0.000 2.254 43 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.225 43 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.225 43 G C -0.178 174.719 174.900 -0.004 0.000 1.003 43 G CA 0.093 45.191 45.100 -0.004 0.000 0.622 43 G HN 0.493 nan 8.290 nan 0.000 0.507 44 E N 0.545 120.738 120.200 -0.012 0.000 2.392 44 E HA 0.602 4.951 4.350 -0.002 0.000 0.256 44 E C 0.312 176.913 176.600 0.002 0.000 1.145 44 E CA 0.287 56.682 56.400 -0.009 0.000 0.929 44 E CB 1.246 30.934 29.700 -0.019 0.000 0.998 44 E HN 1.145 nan 8.360 nan 0.000 0.442 45 A N 0.597 123.421 122.820 0.006 0.000 2.612 45 A HA 0.545 4.864 4.320 -0.002 0.000 0.293 45 A C -1.364 176.230 177.584 0.016 0.000 1.075 45 A CA -0.665 51.383 52.037 0.019 0.000 0.680 45 A CB 1.168 20.180 19.000 0.021 0.000 1.279 45 A HN 0.630 nan 8.150 nan 0.000 0.411 46 C N -0.002 119.312 119.300 0.024 0.000 2.848 46 C HA 0.827 5.286 4.460 -0.002 0.000 0.317 46 C C -0.242 174.757 174.990 0.015 0.000 1.260 46 C CA -0.517 58.511 59.018 0.018 0.000 1.656 46 C CB 1.724 29.477 27.740 0.022 0.000 2.174 46 C HN 0.724 nan 8.230 nan 0.000 0.479 47 V N 2.557 122.476 119.914 0.009 0.000 2.459 47 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 47 V C -0.558 175.537 176.094 0.002 0.000 1.029 47 V CA -0.384 61.920 62.300 0.005 0.000 0.874 47 V CB 1.452 33.277 31.823 0.004 0.000 0.985 47 V HN 0.628 nan 8.190 nan 0.000 0.438 48 L N 6.111 127.332 121.223 -0.002 0.000 2.296 48 L HA 0.777 5.117 4.340 -0.002 0.000 0.286 48 L C -0.521 176.341 176.870 -0.013 0.000 1.023 48 L CA 0.095 54.929 54.840 -0.010 0.000 0.812 48 L CB 1.238 43.291 42.059 -0.009 0.000 1.223 48 L HN 0.811 nan 8.230 nan 0.000 0.421 49 M N 3.272 122.863 119.600 -0.015 0.000 2.575 49 M HA 0.530 5.009 4.480 -0.002 0.000 0.284 49 M C -0.652 175.637 176.300 -0.017 0.000 1.253 49 M CA -0.568 54.721 55.300 -0.018 0.000 0.861 49 M CB 2.417 35.027 32.600 0.017 0.000 1.733 49 M HN 0.748 nan 8.290 nan 0.000 0.462 50 S N 1.988 117.669 115.700 -0.032 0.000 2.576 50 S HA 0.152 4.621 4.470 -0.002 0.000 0.276 50 S C 0.765 175.388 174.600 0.038 0.000 1.339 50 S CA -0.704 57.496 58.200 -0.001 0.000 1.039 50 S CB 1.117 64.323 63.200 0.011 0.000 0.902 50 S HN 0.795 nan 8.310 nan 0.000 0.516 51 L N 1.610 122.862 121.223 0.047 0.000 2.081 51 L HA -0.093 4.246 4.340 -0.002 0.000 0.212 51 L C 2.453 179.406 176.870 0.139 0.000 1.080 51 L CA 2.266 57.156 54.840 0.085 0.000 0.754 51 L CB -1.093 40.999 42.059 0.054 0.000 0.893 51 L HN 1.027 nan 8.230 nan 0.000 0.433 52 E N -0.611 119.661 120.200 0.120 0.000 2.038 52 E HA -0.302 4.047 4.350 -0.002 0.000 0.195 52 E C 2.164 178.863 176.600 0.165 0.000 1.000 52 E CA 1.649 58.142 56.400 0.156 0.000 0.803 52 E CB -0.207 29.615 29.700 0.204 0.000 0.750 52 E HN 0.671 nan 8.360 nan 0.000 0.448 53 E N -0.761 119.486 120.200 0.078 0.000 2.110 53 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 53 E C 1.942 178.563 176.600 0.034 0.000 0.988 53 E CA 1.030 57.401 56.400 -0.047 0.000 0.804 53 E CB -0.189 29.294 29.700 -0.361 0.000 0.745 53 E HN 0.347 nan 8.360 nan 0.000 0.458 54 Y N 1.981 122.263 120.300 -0.030 0.000 2.097 54 Y HA -0.278 4.271 4.550 -0.001 0.000 0.282 54 Y C 1.971 177.882 175.900 0.018 0.000 1.152 54 Y CA 2.129 60.222 58.100 -0.011 0.000 1.136 54 Y CB -0.288 38.168 38.460 -0.006 0.000 0.975 54 Y HN 0.083 nan 8.280 nan 0.000 0.498 55 N N -0.478 118.283 118.700 0.101 0.000 2.104 55 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 55 N C 2.177 177.677 175.510 -0.017 0.000 1.024 55 N CA 1.487 54.560 53.050 0.039 0.000 0.853 55 N CB -0.844 37.712 38.487 0.115 0.000 1.008 55 N HN 0.389 nan 8.380 nan 0.000 0.424 56 S N 0.381 116.089 115.700 0.013 0.000 2.368 56 S HA -0.042 4.427 4.470 -0.002 0.000 0.225 56 S C 1.859 176.439 174.600 -0.035 0.000 1.030 56 S CA 0.487 58.698 58.200 0.017 0.000 0.999 56 S CB -0.244 62.997 63.200 0.068 0.000 0.844 56 S HN 0.128 nan 8.310 nan 0.000 0.459 57 L N 1.935 123.101 121.223 -0.095 0.000 2.017 57 L HA 0.039 4.378 4.340 -0.002 0.000 0.208 57 L C 2.483 179.231 176.870 -0.203 0.000 1.073 57 L CA 2.018 56.769 54.840 -0.148 0.000 0.745 57 L CB -0.937 41.004 42.059 -0.197 0.000 0.894 57 L HN 0.389 nan 8.230 nan 0.000 0.432 58 E N -0.879 119.139 120.200 -0.303 0.000 2.106 58 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 58 E C 1.996 178.586 176.600 -0.017 0.000 0.984 58 E CA 1.128 57.369 56.400 -0.266 0.000 0.806 58 E CB 0.072 29.603 29.700 -0.282 0.000 0.750 58 E HN 0.571 nan 8.360 nan 0.000 0.458 59 E N -0.339 119.891 120.200 0.050 0.000 2.077 59 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 59 E C 2.102 178.751 176.600 0.081 0.000 0.989 59 E CA 1.539 58.012 56.400 0.121 0.000 0.800 59 E CB -0.069 29.668 29.700 0.062 0.000 0.746 59 E HN 0.216 nan 8.360 nan 0.000 0.452 60 T N 1.044 115.604 114.554 0.011 0.000 2.746 60 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 60 T C 2.027 176.715 174.700 -0.020 0.000 1.039 60 T CA 1.254 63.352 62.100 -0.003 0.000 1.142 60 T CB -0.209 68.645 68.868 -0.023 0.000 0.866 60 T HN 0.241 nan 8.240 nan 0.000 0.444 61 A N 0.098 122.870 122.820 -0.081 0.000 2.019 61 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 61 A C 1.919 179.423 177.584 -0.133 0.000 1.164 61 A CA 1.106 53.056 52.037 -0.145 0.000 0.644 61 A CB -0.925 17.922 19.000 -0.254 0.000 0.805 61 A HN 0.652 nan 8.150 nan 0.000 0.449 62 Y N -2.219 118.056 120.300 -0.043 0.000 2.561 62 Y HA 0.161 4.710 4.550 -0.002 0.000 0.291 62 Y C 1.006 176.893 175.900 -0.022 0.000 1.141 62 Y CA 0.404 58.486 58.100 -0.030 0.000 1.303 62 Y CB 0.309 38.752 38.460 -0.029 0.000 1.015 62 Y HN 0.225 nan 8.280 nan 0.000 0.547 63 L N -0.357 120.935 121.223 0.115 0.000 4.089 63 L HA -0.280 4.059 4.340 -0.002 0.000 0.408 63 L C -0.375 176.533 176.870 0.064 0.000 1.184 63 L CA 0.168 55.048 54.840 0.066 0.000 0.947 63 L CB -1.482 40.608 42.059 0.051 0.000 2.066 63 L HN 0.053 nan 8.230 nan 0.000 0.851 64 L N 0.000 121.270 121.223 0.078 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 64 L CA 0.000 54.864 54.840 0.040 0.000 0.813 64 L CB 0.000 42.079 42.059 0.033 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502