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 1d66_1_B DATA FIRST_RESID 8 DATA SEQUENCE EQACDICRLK KLKCSKEKPK CAKCLKNNWE CRYSPKTKRS PLTRAHLTEV DATA SEQUENCE ESRLERL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.660 176.600 0.099 0.000 1.382 8 E CA 0.000 56.448 56.400 0.080 0.000 0.976 8 E CB 0.000 29.725 29.700 0.042 0.000 0.812 9 Q N 0.466 120.369 119.800 0.171 0.000 2.633 9 Q HA 0.686 5.027 4.340 0.002 0.000 0.289 9 Q C -1.697 174.396 176.000 0.155 0.000 0.940 9 Q CA -0.563 55.324 55.803 0.139 0.000 0.785 9 Q CB 2.179 31.001 28.738 0.141 0.000 1.467 9 Q HN 0.350 nan 8.270 nan 0.000 0.401 10 A N 0.667 123.499 122.820 0.019 0.000 2.322 10 A HA 0.544 4.865 4.320 0.002 0.000 0.269 10 A C 0.295 177.652 177.584 -0.379 0.000 1.094 10 A CA -0.174 51.805 52.037 -0.098 0.000 0.807 10 A CB -0.077 18.883 19.000 -0.068 0.000 1.047 10 A HN 0.850 nan 8.150 nan 0.000 0.487 11 C N 0.744 119.644 119.300 -0.667 0.000 2.580 11 C HA 0.439 4.900 4.460 0.002 0.000 0.371 11 C C 0.948 175.714 174.990 -0.374 0.000 1.308 11 C CA -0.316 58.144 59.018 -0.929 0.000 2.428 11 C CB -0.140 27.084 27.740 -0.859 0.000 2.529 11 C HN 0.823 nan 8.230 nan 0.000 0.657 12 D N 0.488 120.722 120.400 -0.276 0.000 2.263 12 D HA -0.093 4.548 4.640 0.002 0.000 0.208 12 D C 1.852 178.093 176.300 -0.099 0.000 0.971 12 D CA 1.035 54.953 54.000 -0.137 0.000 0.867 12 D CB -0.142 40.603 40.800 -0.091 0.000 0.929 12 D HN 0.578 nan 8.370 nan 0.000 0.492 13 I N 0.194 120.716 120.570 -0.081 0.000 2.339 13 I HA -0.169 4.002 4.170 0.002 0.000 0.245 13 I C 1.981 178.081 176.117 -0.028 0.000 1.096 13 I CA 0.556 61.827 61.300 -0.048 0.000 1.408 13 I CB -0.514 37.497 38.000 0.019 0.000 1.092 13 I HN 0.086 nan 8.210 nan 0.000 0.423 14 C N 0.304 119.592 119.300 -0.020 0.000 2.422 14 C HA -0.146 4.315 4.460 0.002 0.000 0.279 14 C C 2.876 177.846 174.990 -0.033 0.000 1.305 14 C CA 0.626 59.639 59.018 -0.009 0.000 1.757 14 C CB -1.124 26.607 27.740 -0.016 0.000 1.962 14 C HN 0.430 nan 8.230 nan 0.000 0.499 15 R N 1.638 122.101 120.500 -0.062 0.000 2.070 15 R HA -0.103 4.238 4.340 0.002 0.000 0.232 15 R C 1.863 178.138 176.300 -0.041 0.000 1.138 15 R CA 1.738 57.805 56.100 -0.056 0.000 0.936 15 R CB -0.498 29.758 30.300 -0.073 0.000 0.839 15 R HN 0.611 nan 8.270 nan 0.000 0.429 16 L N -1.234 119.961 121.223 -0.046 0.000 2.599 16 L HA 0.254 4.595 4.340 0.002 0.000 0.230 16 L C 0.972 177.821 176.870 -0.035 0.000 1.141 16 L CA 1.198 56.014 54.840 -0.040 0.000 0.877 16 L CB 0.124 42.154 42.059 -0.049 0.000 1.009 16 L HN -0.040 nan 8.230 nan 0.000 0.447 17 K N 0.604 120.987 120.400 -0.028 0.000 2.353 17 K HA 0.166 4.487 4.320 0.002 0.000 0.195 17 K C -0.148 176.449 176.600 -0.005 0.000 1.031 17 K CA -0.196 56.082 56.287 -0.015 0.000 1.079 17 K CB 0.331 32.830 32.500 -0.001 0.000 0.857 17 K HN 0.189 nan 8.250 nan 0.000 0.535 18 K N 1.250 121.645 120.400 -0.010 0.000 3.257 18 K HA -0.169 4.152 4.320 0.002 0.000 0.270 18 K C -0.910 175.691 176.600 0.002 0.000 0.984 18 K CA 0.305 56.589 56.287 -0.006 0.000 0.739 18 K CB -1.326 31.170 32.500 -0.005 0.000 1.351 18 K HN 0.131 nan 8.250 nan 0.000 0.463 19 L N 0.066 121.292 121.223 0.005 0.000 2.323 19 L HA 0.386 4.727 4.340 0.002 0.000 0.265 19 L C 0.173 177.048 176.870 0.009 0.000 1.012 19 L CA -1.242 53.606 54.840 0.013 0.000 0.820 19 L CB 1.540 43.617 42.059 0.030 0.000 1.334 19 L HN 0.032 nan 8.230 nan 0.000 0.427 20 K N 1.153 121.561 120.400 0.013 0.000 2.472 20 K HA 0.083 4.404 4.320 0.002 0.000 0.280 20 K C -0.784 175.825 176.600 0.016 0.000 1.028 20 K CA 0.145 56.440 56.287 0.013 0.000 1.045 20 K CB 0.391 32.899 32.500 0.014 0.000 0.902 20 K HN 0.522 nan 8.250 nan 0.000 0.478 21 C N 3.689 122.998 119.300 0.015 0.000 2.397 21 C HA 0.435 4.896 4.460 0.002 0.000 0.343 21 C C 1.491 176.508 174.990 0.045 0.000 1.188 21 C CA -0.044 58.989 59.018 0.025 0.000 1.992 21 C CB 0.765 28.507 27.740 0.004 0.000 2.358 21 C HN 1.031 nan 8.230 nan 0.000 0.518 22 S N 1.383 117.120 115.700 0.061 0.000 2.548 22 S HA 0.110 4.581 4.470 0.002 0.000 0.215 22 S C 0.679 175.338 174.600 0.097 0.000 0.976 22 S CA 0.135 58.373 58.200 0.062 0.000 0.908 22 S CB -0.314 62.915 63.200 0.049 0.000 0.781 22 S HN 0.905 nan 8.310 nan 0.000 0.519 23 K N 1.326 121.827 120.400 0.168 0.000 3.185 23 K HA -0.220 4.101 4.320 0.002 0.000 0.298 23 K C -0.208 176.492 176.600 0.166 0.000 1.178 23 K CA 1.533 57.989 56.287 0.282 0.000 0.882 23 K CB -2.131 30.483 32.500 0.190 0.000 1.218 23 K HN 0.932 nan 8.250 nan 0.000 0.454 24 E N 1.537 121.807 120.200 0.118 0.000 1.941 24 E HA 0.126 4.477 4.350 0.002 0.000 0.275 24 E C -0.470 176.119 176.600 -0.019 0.000 1.113 24 E CA -0.769 55.648 56.400 0.029 0.000 0.878 24 E CB 0.653 30.372 29.700 0.033 0.000 1.070 24 E HN -0.074 nan 8.360 nan 0.000 0.399 25 K N 3.964 124.282 120.400 -0.137 0.000 2.382 25 K HA 0.059 4.379 4.320 0.002 0.000 0.275 25 K C -1.034 175.508 176.600 -0.097 0.000 1.009 25 K CA -1.140 55.018 56.287 -0.215 0.000 0.970 25 K CB 0.788 33.099 32.500 -0.315 0.000 0.934 25 K HN 0.544 nan 8.250 nan 0.000 0.479 26 P HA 0.059 nan 4.420 nan 0.000 0.239 26 P C -0.307 177.006 177.300 0.023 0.000 1.188 26 P CA 0.536 63.605 63.100 -0.052 0.000 0.794 26 P CB 0.787 32.472 31.700 -0.024 0.000 0.937 27 K N 1.083 121.509 120.400 0.044 0.000 2.579 27 K HA 0.244 4.565 4.320 0.002 0.000 0.250 27 K C -0.185 176.470 176.600 0.093 0.000 0.952 27 K CA -0.543 55.798 56.287 0.089 0.000 0.857 27 K CB 1.787 34.319 32.500 0.053 0.000 1.123 27 K HN 0.153 nan 8.250 nan 0.000 0.433 28 C N 0.424 119.821 119.300 0.162 0.000 2.652 28 C HA 0.400 4.861 4.460 0.002 0.000 0.412 28 C C 2.133 177.163 174.990 0.066 0.000 1.294 28 C CA -0.065 59.035 59.018 0.137 0.000 2.127 28 C CB 0.063 27.918 27.740 0.191 0.000 2.691 28 C HN 0.917 nan 8.230 nan 0.000 0.615 29 A N 2.462 125.303 122.820 0.035 0.000 1.940 29 A HA -0.234 4.087 4.320 0.002 0.000 0.221 29 A C 2.291 179.849 177.584 -0.043 0.000 1.190 29 A CA 2.404 54.438 52.037 -0.005 0.000 0.647 29 A CB -0.718 18.278 19.000 -0.006 0.000 0.821 29 A HN 0.982 nan 8.150 nan 0.000 0.457 30 K N -1.176 119.202 120.400 -0.036 0.000 2.025 30 K HA -0.113 4.208 4.320 0.002 0.000 0.207 30 K C 2.094 178.583 176.600 -0.186 0.000 1.049 30 K CA 1.474 57.693 56.287 -0.113 0.000 0.933 30 K CB -0.391 32.087 32.500 -0.037 0.000 0.714 30 K HN 0.610 nan 8.250 nan 0.000 0.438 31 C N 1.136 120.417 119.300 -0.032 0.000 2.446 31 C HA -0.005 4.456 4.460 0.002 0.000 0.279 31 C C 2.543 177.496 174.990 -0.062 0.000 1.366 31 C CA 0.137 59.158 59.018 0.005 0.000 1.763 31 C CB -0.761 27.082 27.740 0.171 0.000 1.929 31 C HN 0.440 nan 8.230 nan 0.000 0.509 32 L N 1.056 122.252 121.223 -0.045 0.000 1.961 32 L HA -0.181 4.160 4.340 0.002 0.000 0.210 32 L C 2.785 179.592 176.870 -0.105 0.000 1.072 32 L CA 1.808 56.618 54.840 -0.049 0.000 0.749 32 L CB -0.669 41.373 42.059 -0.028 0.000 0.889 32 L HN 0.362 nan 8.230 nan 0.000 0.432 33 K N -0.062 120.258 120.400 -0.133 0.000 2.020 33 K HA -0.236 4.085 4.320 0.002 0.000 0.212 33 K C 1.572 178.021 176.600 -0.252 0.000 1.050 33 K CA 2.073 58.262 56.287 -0.164 0.000 0.929 33 K CB -0.090 32.310 32.500 -0.165 0.000 0.714 33 K HN 0.406 nan 8.250 nan 0.000 0.443 34 N N 0.966 119.404 118.700 -0.438 0.000 2.412 34 N HA -0.092 4.649 4.740 0.002 0.000 0.184 34 N C -0.267 174.868 175.510 -0.626 0.000 1.101 34 N CA 0.354 52.963 53.050 -0.736 0.000 0.881 34 N CB -0.158 37.345 38.487 -1.641 0.000 0.969 34 N HN 0.257 nan 8.380 nan 0.000 0.459 35 N N 0.344 118.851 118.700 -0.321 0.000 2.681 35 N HA -0.163 4.578 4.740 0.002 0.000 0.259 35 N C -1.508 174.081 175.510 0.132 0.000 1.066 35 N CA 0.411 53.412 53.050 -0.081 0.000 0.717 35 N CB -0.890 37.578 38.487 -0.030 0.000 0.885 35 N HN 0.223 nan 8.380 nan 0.000 0.547 36 W N 0.146 121.453 121.300 0.011 0.000 2.736 36 W HA 0.523 5.184 4.660 0.000 0.000 0.355 36 W C 0.654 177.182 176.519 0.016 0.000 1.102 36 W CA -0.661 56.690 57.345 0.010 0.000 1.164 36 W CB 0.556 30.019 29.460 0.005 0.000 1.422 36 W HN 0.008 nan 8.180 nan 0.000 0.572 37 E N 1.018 121.355 120.200 0.227 0.000 2.229 37 E HA 0.170 4.521 4.350 0.002 0.000 0.283 37 E C -0.547 176.135 176.600 0.137 0.000 1.030 37 E CA -0.094 56.389 56.400 0.140 0.000 0.836 37 E CB 1.346 31.094 29.700 0.079 0.000 1.068 37 E HN 0.400 nan 8.360 nan 0.000 0.401 38 C N 5.143 124.530 119.300 0.145 0.000 2.319 38 C HA 0.683 5.144 4.460 0.002 0.000 0.335 38 C C -0.313 174.780 174.990 0.172 0.000 1.274 38 C CA -0.427 58.689 59.018 0.165 0.000 1.806 38 C CB 0.013 27.878 27.740 0.208 0.000 2.329 38 C HN 0.682 nan 8.230 nan 0.000 0.524 39 R N 3.526 124.118 120.500 0.155 0.000 2.535 39 R HA 0.454 4.795 4.340 0.002 0.000 0.274 39 R C -2.211 174.183 176.300 0.155 0.000 1.090 39 R CA -0.419 55.788 56.100 0.178 0.000 0.930 39 R CB 0.516 30.866 30.300 0.083 0.000 1.223 39 R HN 0.703 nan 8.270 nan 0.000 0.441 40 Y N 1.840 122.150 120.300 0.017 0.000 2.842 40 Y HA 0.457 5.008 4.550 0.001 0.000 0.334 40 Y C 0.215 176.121 175.900 0.010 0.000 1.019 40 Y CA -0.396 57.713 58.100 0.014 0.000 1.258 40 Y CB 1.584 40.052 38.460 0.014 0.000 1.106 40 Y HN 0.460 nan 8.280 nan 0.000 0.545 41 S N 4.988 120.754 115.700 0.110 0.000 2.603 41 S HA 0.368 4.839 4.470 0.002 0.000 0.268 41 S C -1.766 172.874 174.600 0.066 0.000 1.317 41 S CA -0.839 57.402 58.200 0.069 0.000 1.012 41 S CB 0.524 63.743 63.200 0.032 0.000 0.926 41 S HN 0.453 nan 8.310 nan 0.000 0.539 42 P HA 0.277 nan 4.420 nan 0.000 0.297 42 P C -1.130 176.188 177.300 0.029 0.000 1.307 42 P CA -0.713 62.412 63.100 0.043 0.000 0.773 42 P CB 0.458 32.178 31.700 0.032 0.000 1.265 43 K N 1.158 121.573 120.400 0.025 0.000 2.402 43 K HA 0.070 4.391 4.320 0.002 0.000 0.279 43 K C 0.338 176.944 176.600 0.010 0.000 1.082 43 K CA 0.522 56.819 56.287 0.017 0.000 1.080 43 K CB -0.942 31.566 32.500 0.014 0.000 0.899 43 K HN 0.525 nan 8.250 nan 0.000 0.469 44 T N 1.674 116.232 114.554 0.007 0.000 2.792 44 T HA 0.032 4.383 4.350 0.002 0.000 0.286 44 T C 0.348 175.047 174.700 -0.001 0.000 0.970 44 T CA -0.205 61.896 62.100 0.003 0.000 1.187 44 T CB 0.287 69.155 68.868 0.001 0.000 0.915 44 T HN 0.238 nan 8.240 nan 0.000 0.529 45 K N 3.613 124.011 120.400 -0.003 0.000 2.185 45 K HA 0.416 4.737 4.320 0.002 0.000 0.271 45 K C 0.680 177.273 176.600 -0.012 0.000 1.013 45 K CA -0.768 55.513 56.287 -0.009 0.000 0.943 45 K CB 0.849 33.342 32.500 -0.011 0.000 0.998 45 K HN 0.629 nan 8.250 nan 0.000 0.468 46 R N 0.097 120.586 120.500 -0.019 0.000 2.987 46 R HA 0.305 4.646 4.340 0.002 0.000 0.248 46 R C -0.151 176.120 176.300 -0.047 0.000 1.264 46 R CA -0.817 55.270 56.100 -0.021 0.000 1.026 46 R CB 1.254 31.546 30.300 -0.014 0.000 1.286 46 R HN 0.803 nan 8.270 nan 0.000 0.483 47 S N 1.158 116.823 115.700 -0.058 0.000 2.652 47 S HA 0.448 4.919 4.470 0.002 0.000 0.270 47 S C -2.065 172.438 174.600 -0.161 0.000 1.243 47 S CA -0.977 57.131 58.200 -0.153 0.000 0.999 47 S CB 0.715 63.840 63.200 -0.124 0.000 0.973 47 S HN 0.408 nan 8.310 nan 0.000 0.544 48 P HA 0.256 nan 4.420 nan 0.000 0.287 48 P C -0.812 176.474 177.300 -0.024 0.000 1.281 48 P CA -0.580 62.445 63.100 -0.125 0.000 0.781 48 P CB 0.720 32.335 31.700 -0.142 0.000 0.903 49 L N 4.551 125.783 121.223 0.015 0.000 2.533 49 L HA 0.190 4.531 4.340 0.002 0.000 0.239 49 L C 0.345 177.247 176.870 0.052 0.000 1.376 49 L CA 0.318 55.190 54.840 0.054 0.000 1.240 49 L CB -1.328 40.751 42.059 0.033 0.000 1.487 49 L HN 0.458 nan 8.230 nan 0.000 0.419 50 T N -2.773 111.825 114.554 0.075 0.000 2.948 50 T HA 0.415 4.766 4.350 0.002 0.000 0.285 50 T C 1.248 175.990 174.700 0.070 0.000 1.019 50 T CA -0.781 61.354 62.100 0.058 0.000 1.013 50 T CB 1.634 70.533 68.868 0.052 0.000 1.117 50 T HN 0.211 nan 8.240 nan 0.000 0.533 51 R N 0.262 120.789 120.500 0.045 0.000 2.057 51 R HA 0.029 4.370 4.340 0.002 0.000 0.229 51 R C 2.673 178.994 176.300 0.035 0.000 1.136 51 R CA 1.550 57.670 56.100 0.033 0.000 0.952 51 R CB -1.282 29.030 30.300 0.021 0.000 0.848 51 R HN 0.865 nan 8.270 nan 0.000 0.430 52 A N 0.668 123.514 122.820 0.042 0.000 1.917 52 A HA -0.233 4.088 4.320 0.002 0.000 0.219 52 A C 2.113 179.723 177.584 0.043 0.000 1.182 52 A CA 1.742 53.801 52.037 0.037 0.000 0.633 52 A CB -0.967 18.059 19.000 0.044 0.000 0.819 52 A HN 0.499 nan 8.150 nan 0.000 0.448 53 H N -0.603 118.467 119.070 0.001 0.000 2.423 53 H HA -0.004 4.553 4.556 0.002 0.000 0.297 53 H C 1.980 177.309 175.328 0.000 0.000 1.075 53 H CA 1.421 57.469 56.048 0.000 0.000 1.342 53 H CB -0.111 29.651 29.762 0.001 0.000 1.395 53 H HN 0.439 nan 8.280 nan 0.000 0.530 54 L N 0.362 121.538 121.223 -0.078 0.000 2.017 54 L HA -0.156 4.185 4.340 0.002 0.000 0.208 54 L C 2.330 179.134 176.870 -0.110 0.000 1.073 54 L CA 1.806 56.584 54.840 -0.102 0.000 0.745 54 L CB -0.395 41.653 42.059 -0.018 0.000 0.894 54 L HN 0.336 nan 8.230 nan 0.000 0.432 55 T N -1.335 113.179 114.554 -0.067 0.000 2.698 55 T HA -0.238 4.113 4.350 0.002 0.000 0.260 55 T C 1.576 176.236 174.700 -0.066 0.000 1.044 55 T CA 1.248 63.318 62.100 -0.050 0.000 1.149 55 T CB -0.303 68.551 68.868 -0.023 0.000 0.864 55 T HN 0.378 nan 8.240 nan 0.000 0.419 56 E N 0.519 120.677 120.200 -0.069 0.000 2.113 56 E HA -0.243 4.108 4.350 0.002 0.000 0.210 56 E C 2.182 178.726 176.600 -0.094 0.000 1.040 56 E CA 1.820 58.180 56.400 -0.068 0.000 0.847 56 E CB -0.329 29.338 29.700 -0.055 0.000 0.755 56 E HN 0.249 nan 8.360 nan 0.000 0.459 57 V N 1.749 121.559 119.914 -0.174 0.000 2.323 57 V HA -0.214 3.907 4.120 0.002 0.000 0.244 57 V C 2.312 178.345 176.094 -0.102 0.000 1.041 57 V CA 2.257 64.459 62.300 -0.163 0.000 1.025 57 V CB -0.450 31.194 31.823 -0.298 0.000 0.656 57 V HN 0.468 nan 8.190 nan 0.000 0.451 58 E N -0.686 119.463 120.200 -0.086 0.000 2.268 58 E HA -0.148 4.203 4.350 0.002 0.000 0.195 58 E C 2.129 178.705 176.600 -0.040 0.000 0.995 58 E CA 1.407 57.775 56.400 -0.053 0.000 0.836 58 E CB -0.375 29.301 29.700 -0.041 0.000 0.763 58 E HN 0.541 nan 8.360 nan 0.000 0.491 59 S N 1.145 116.820 115.700 -0.041 0.000 2.368 59 S HA -0.025 4.446 4.470 0.002 0.000 0.224 59 S C 1.926 176.510 174.600 -0.027 0.000 1.029 59 S CA 0.649 58.831 58.200 -0.029 0.000 0.988 59 S CB -0.107 63.077 63.200 -0.027 0.000 0.838 59 S HN 0.256 nan 8.310 nan 0.000 0.462 60 R N 0.180 120.660 120.500 -0.034 0.000 2.189 60 R HA 0.096 4.437 4.340 0.002 0.000 0.218 60 R C 1.870 178.156 176.300 -0.023 0.000 1.074 60 R CA 0.495 56.579 56.100 -0.026 0.000 0.991 60 R CB -0.255 30.027 30.300 -0.030 0.000 0.883 60 R HN 0.261 nan 8.270 nan 0.000 0.457 61 L N 1.517 122.724 121.223 -0.027 0.000 2.168 61 L HA -0.068 4.273 4.340 0.002 0.000 0.203 61 L C 2.191 179.051 176.870 -0.017 0.000 1.078 61 L CA 1.724 56.551 54.840 -0.021 0.000 0.780 61 L CB -0.591 41.454 42.059 -0.024 0.000 0.939 61 L HN 0.165 nan 8.230 nan 0.000 0.451 62 E N -1.006 119.184 120.200 -0.018 0.000 2.267 62 E HA -0.278 4.073 4.350 0.002 0.000 0.197 62 E C 1.797 178.390 176.600 -0.011 0.000 0.998 62 E CA 1.073 57.464 56.400 -0.014 0.000 0.830 62 E CB -0.125 29.566 29.700 -0.014 0.000 0.751 62 E HN 0.226 nan 8.360 nan 0.000 0.491 63 R N -0.105 120.387 120.500 -0.012 0.000 2.240 63 R HA 0.229 4.570 4.340 0.002 0.000 0.203 63 R C 0.377 176.672 176.300 -0.008 0.000 1.011 63 R CA 0.129 56.223 56.100 -0.009 0.000 1.007 63 R CB -0.188 30.106 30.300 -0.010 0.000 0.911 63 R HN 0.139 nan 8.270 nan 0.000 0.468 64 L N 0.000 121.218 121.223 -0.008 0.000 2.949 64 L HA 0.000 4.341 4.340 0.002 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502