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 3i9q_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKGDSEVTM KKGDILTLLN STNKDWWKVE VNDRQGFVPA DATA SEQUENCE AYVKKLD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.586 176.600 -0.024 0.000 0.988 6 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 6 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 7 E N 1.593 121.774 120.200 -0.032 0.000 2.345 7 E HA 0.483 4.843 4.350 0.016 0.000 0.259 7 E C -0.563 176.030 176.600 -0.013 0.000 1.117 7 E CA -0.661 55.724 56.400 -0.025 0.000 0.913 7 E CB 0.808 30.486 29.700 -0.038 0.000 1.057 7 E HN 0.355 nan 8.360 nan 0.000 0.432 8 L N 1.108 122.332 121.223 0.002 0.000 2.334 8 L HA 0.551 4.901 4.340 0.016 0.000 0.272 8 L C -0.168 176.728 176.870 0.042 0.000 1.020 8 L CA -1.295 53.556 54.840 0.019 0.000 0.812 8 L CB 1.782 43.851 42.059 0.017 0.000 1.264 8 L HN 0.565 nan 8.230 nan 0.000 0.439 9 V N 0.188 120.140 119.914 0.064 0.000 2.962 9 V HA 0.588 4.718 4.120 0.016 0.000 0.313 9 V C -0.868 175.269 176.094 0.071 0.000 1.099 9 V CA -0.974 61.385 62.300 0.098 0.000 0.971 9 V CB 2.087 34.017 31.823 0.178 0.000 1.028 9 V HN 0.573 nan 8.190 nan 0.000 0.430 10 L N 3.761 125.020 121.223 0.060 0.000 2.275 10 L HA 0.864 5.214 4.340 0.016 0.000 0.288 10 L C 0.663 177.550 176.870 0.028 0.000 1.046 10 L CA -0.079 54.779 54.840 0.030 0.000 0.805 10 L CB 0.947 43.008 42.059 0.003 0.000 1.193 10 L HN 1.137 nan 8.230 nan 0.000 0.426 11 A N 5.982 128.819 122.820 0.029 0.000 2.484 11 A HA 0.256 4.586 4.320 0.016 0.000 0.268 11 A C 0.939 178.488 177.584 -0.058 0.000 1.114 11 A CA -0.093 51.962 52.037 0.030 0.000 0.780 11 A CB -0.274 18.765 19.000 0.064 0.000 1.061 11 A HN 0.984 nan 8.150 nan 0.000 0.505 12 L N 1.727 122.869 121.223 -0.135 0.000 2.341 12 L HA 0.075 4.425 4.340 0.016 0.000 0.214 12 L C -0.302 176.176 176.870 -0.653 0.000 1.115 12 L CA 0.822 55.384 54.840 -0.463 0.000 0.820 12 L CB -0.280 41.383 42.059 -0.659 0.000 0.944 12 L HN 0.769 nan 8.230 nan 0.000 0.452 13 Y N -2.132 118.124 120.300 -0.072 0.000 2.597 13 Y HA 0.278 4.840 4.550 0.020 0.000 0.340 13 Y C -0.409 175.460 175.900 -0.052 0.000 1.097 13 Y CA -1.975 56.037 58.100 -0.147 0.000 1.037 13 Y CB 0.644 38.852 38.460 -0.420 0.000 1.305 13 Y HN -0.196 nan 8.280 nan 0.000 0.463 14 D N 0.907 121.380 120.400 0.121 0.000 2.423 14 D HA 0.053 4.703 4.640 0.016 0.000 0.238 14 D C -1.148 175.289 176.300 0.228 0.000 1.142 14 D CA 0.908 54.986 54.000 0.129 0.000 0.884 14 D CB 0.567 41.408 40.800 0.070 0.000 1.199 14 D HN 0.486 nan 8.370 nan 0.000 0.438 15 Y N 0.882 121.260 120.300 0.129 0.000 2.362 15 Y HA 0.201 4.762 4.550 0.019 0.000 0.326 15 Y C -1.008 174.982 175.900 0.150 0.000 1.083 15 Y CA -0.934 57.282 58.100 0.193 0.000 1.073 15 Y CB 1.501 40.141 38.460 0.300 0.000 1.211 15 Y HN 0.195 nan 8.280 nan 0.000 0.433 16 Q N 4.216 123.647 119.800 -0.615 0.000 2.314 16 Q HA 0.361 4.711 4.340 0.016 0.000 0.259 16 Q C -0.813 174.813 176.000 -0.622 0.000 0.951 16 Q CA -0.692 54.858 55.803 -0.421 0.000 0.909 16 Q CB 0.947 29.546 28.738 -0.232 0.000 1.236 16 Q HN 0.662 nan 8.270 nan 0.000 0.444 17 E N 2.921 122.984 120.200 -0.229 0.000 2.452 17 E HA -0.043 4.317 4.350 0.016 0.000 0.261 17 E C -0.734 175.834 176.600 -0.052 0.000 0.987 17 E CA 0.507 56.886 56.400 -0.035 0.000 0.926 17 E CB 0.673 30.415 29.700 0.070 0.000 0.934 17 E HN 0.593 nan 8.360 nan 0.000 0.452 18 K N 2.232 122.652 120.400 0.034 0.000 2.706 18 K HA 0.368 4.697 4.320 0.016 0.000 0.203 18 K C -0.446 176.172 176.600 0.031 0.000 1.102 18 K CA -0.079 56.226 56.287 0.031 0.000 1.058 18 K CB 1.319 33.862 32.500 0.072 0.000 0.779 18 K HN 0.690 nan 8.250 nan 0.000 0.483 19 G N -0.208 108.608 108.800 0.026 0.000 2.387 19 G HA2 -0.049 3.921 3.960 0.016 0.000 0.294 19 G HA3 -0.049 3.921 3.960 0.016 0.000 0.294 19 G C -0.693 174.213 174.900 0.010 0.000 1.509 19 G CA -0.570 44.528 45.100 -0.004 0.000 0.806 19 G HN -0.037 nan 8.290 nan 0.000 0.546 20 D N -0.118 120.282 120.400 0.000 0.000 2.221 20 D HA -0.099 4.551 4.640 0.016 0.000 0.204 20 D C 1.935 178.260 176.300 0.041 0.000 0.982 20 D CA 1.626 55.636 54.000 0.017 0.000 0.857 20 D CB 0.301 41.105 40.800 0.007 0.000 0.934 20 D HN 0.222 nan 8.370 nan 0.000 0.475 21 S N -0.134 115.593 115.700 0.045 0.000 2.575 21 S HA 0.070 4.550 4.470 0.016 0.000 0.215 21 S C 0.449 175.169 174.600 0.200 0.000 0.966 21 S CA -0.191 58.087 58.200 0.130 0.000 0.911 21 S CB 0.761 64.049 63.200 0.146 0.000 0.780 21 S HN 0.263 nan 8.310 nan 0.000 0.514 22 E N 0.429 120.714 120.200 0.142 0.000 2.292 22 E HA 0.569 4.929 4.350 0.016 0.000 0.258 22 E C -0.971 175.748 176.600 0.199 0.000 1.115 22 E CA -0.495 56.041 56.400 0.227 0.000 0.929 22 E CB 1.439 31.295 29.700 0.259 0.000 1.161 22 E HN -0.029 nan 8.360 nan 0.000 0.453 23 V N 0.377 120.449 119.914 0.265 0.000 3.049 23 V HA 0.283 4.413 4.120 0.016 0.000 0.309 23 V C -0.987 175.265 176.094 0.263 0.000 1.148 23 V CA -0.453 61.965 62.300 0.197 0.000 0.990 23 V CB 2.550 34.452 31.823 0.131 0.000 1.039 23 V HN 0.696 nan 8.190 nan 0.000 0.430 24 T N 7.414 122.069 114.554 0.167 0.000 2.889 24 T HA 0.654 5.013 4.350 0.016 0.000 0.291 24 T C -0.224 174.571 174.700 0.158 0.000 0.995 24 T CA -0.147 62.042 62.100 0.149 0.000 1.092 24 T CB 0.662 69.568 68.868 0.064 0.000 0.954 24 T HN 0.793 nan 8.240 nan 0.000 0.506 25 M N 0.756 120.468 119.600 0.187 0.000 2.520 25 M HA 0.641 5.131 4.480 0.016 0.000 0.283 25 M C -1.564 174.816 176.300 0.133 0.000 1.237 25 M CA -1.147 54.245 55.300 0.154 0.000 0.885 25 M CB 2.279 34.987 32.600 0.179 0.000 1.727 25 M HN 0.151 nan 8.290 nan 0.000 0.468 26 K N 1.784 122.239 120.400 0.092 0.000 2.159 26 K HA 0.387 4.717 4.320 0.016 0.000 0.266 26 K C -0.748 175.886 176.600 0.057 0.000 0.975 26 K CA -0.838 55.489 56.287 0.067 0.000 0.865 26 K CB 2.130 34.657 32.500 0.044 0.000 1.087 26 K HN 0.675 nan 8.250 nan 0.000 0.446 27 K N 0.891 121.317 120.400 0.044 0.000 2.530 27 K HA -0.160 4.170 4.320 0.016 0.000 0.280 27 K C 0.695 177.294 176.600 -0.002 0.000 1.004 27 K CA 1.560 57.852 56.287 0.008 0.000 1.071 27 K CB -0.056 32.439 32.500 -0.010 0.000 0.876 27 K HN 0.854 nan 8.250 nan 0.000 0.487 28 G N 3.099 111.889 108.800 -0.016 0.000 2.234 28 G HA2 -0.215 3.755 3.960 0.016 0.000 0.235 28 G HA3 -0.215 3.755 3.960 0.016 0.000 0.235 28 G C -0.238 174.665 174.900 0.005 0.000 0.997 28 G CA 0.157 45.250 45.100 -0.012 0.000 0.623 28 G HN 0.729 nan 8.290 nan 0.000 0.514 29 D N 0.820 121.233 120.400 0.020 0.000 2.400 29 D HA 0.407 5.057 4.640 0.016 0.000 0.238 29 D C 0.784 177.102 176.300 0.029 0.000 1.157 29 D CA 0.198 54.216 54.000 0.029 0.000 0.889 29 D CB 0.594 41.422 40.800 0.047 0.000 1.199 29 D HN 0.143 nan 8.370 nan 0.000 0.436 30 I N 2.899 123.486 120.570 0.028 0.000 2.354 30 I HA 0.232 4.412 4.170 0.016 0.000 0.286 30 I C -0.007 176.130 176.117 0.034 0.000 1.007 30 I CA -0.350 60.967 61.300 0.028 0.000 1.167 30 I CB 0.339 38.351 38.000 0.019 0.000 1.320 30 I HN 0.105 nan 8.210 nan 0.000 0.458 31 L N 5.061 126.311 121.223 0.045 0.000 2.331 31 L HA 0.495 4.845 4.340 0.016 0.000 0.275 31 L C 0.509 177.402 176.870 0.038 0.000 1.022 31 L CA -0.666 54.203 54.840 0.047 0.000 0.812 31 L CB 1.903 44.003 42.059 0.069 0.000 1.257 31 L HN 0.447 nan 8.230 nan 0.000 0.435 32 T N 3.167 117.735 114.554 0.023 0.000 2.794 32 T HA 0.268 4.628 4.350 0.016 0.000 0.296 32 T C -0.194 174.508 174.700 0.004 0.000 0.949 32 T CA -0.276 61.830 62.100 0.009 0.000 1.101 32 T CB 0.933 69.800 68.868 -0.002 0.000 0.905 32 T HN 0.198 nan 8.240 nan 0.000 0.516 33 L N 5.123 126.342 121.223 -0.006 0.000 2.281 33 L HA 0.355 4.705 4.340 0.016 0.000 0.285 33 L C 0.505 177.338 176.870 -0.063 0.000 1.074 33 L CA 0.113 54.937 54.840 -0.026 0.000 0.817 33 L CB 0.130 42.154 42.059 -0.058 0.000 1.168 33 L HN 0.699 nan 8.230 nan 0.000 0.434 34 L N 3.785 124.965 121.223 -0.073 0.000 2.316 34 L HA 0.298 4.648 4.340 0.016 0.000 0.207 34 L C 0.400 177.211 176.870 -0.099 0.000 1.070 34 L CA 0.149 54.939 54.840 -0.083 0.000 0.820 34 L CB 0.011 42.015 42.059 -0.093 0.000 0.992 34 L HN 0.693 nan 8.230 nan 0.000 0.466 35 N N -0.650 117.977 118.700 -0.121 0.000 2.600 35 N HA 0.054 4.804 4.740 0.016 0.000 0.272 35 N C -0.569 174.807 175.510 -0.224 0.000 1.095 35 N CA 0.219 53.198 53.050 -0.118 0.000 0.993 35 N CB 1.801 40.284 38.487 -0.006 0.000 1.603 35 N HN -0.063 nan 8.380 nan 0.000 0.526 36 S N 0.492 115.934 115.700 -0.431 0.000 2.754 36 S HA 0.039 4.519 4.470 0.016 0.000 0.247 36 S C 1.392 175.753 174.600 -0.398 0.000 1.031 36 S CA 0.339 57.964 58.200 -0.959 0.000 1.014 36 S CB -0.307 61.936 63.200 -1.595 0.000 0.918 36 S HN 0.590 nan 8.310 nan 0.000 0.519 37 T N -0.476 114.006 114.554 -0.121 0.000 2.915 37 T HA -0.036 4.324 4.350 0.016 0.000 0.269 37 T C 0.752 175.510 174.700 0.096 0.000 1.071 37 T CA 0.617 62.715 62.100 -0.003 0.000 1.132 37 T CB -0.595 68.282 68.868 0.014 0.000 0.878 37 T HN 0.482 nan 8.240 nan 0.000 0.479 38 N N 1.574 120.392 118.700 0.197 0.000 2.498 38 N HA 0.106 4.856 4.740 0.016 0.000 0.287 38 N C 1.163 176.870 175.510 0.328 0.000 1.097 38 N CA -0.345 52.850 53.050 0.242 0.000 0.973 38 N CB 1.408 40.055 38.487 0.266 0.000 1.153 38 N HN 0.521 nan 8.380 nan 0.000 0.472 39 K N 1.966 122.487 120.400 0.202 0.000 2.288 39 K HA -0.038 4.291 4.320 0.016 0.000 0.201 39 K C -0.105 176.499 176.600 0.006 0.000 1.048 39 K CA 1.067 57.445 56.287 0.151 0.000 0.956 39 K CB 0.379 32.921 32.500 0.070 0.000 0.746 39 K HN 0.435 nan 8.250 nan 0.000 0.461 40 D N -0.540 119.840 120.400 -0.033 0.000 2.431 40 D HA 0.068 4.718 4.640 0.016 0.000 0.227 40 D C -0.428 175.500 176.300 -0.620 0.000 1.030 40 D CA 0.542 54.340 54.000 -0.337 0.000 0.897 40 D CB 0.322 40.996 40.800 -0.211 0.000 1.058 40 D HN 0.152 nan 8.370 nan 0.000 0.500 41 W N 0.382 121.687 121.300 0.009 0.000 2.715 41 W HA 0.321 4.994 4.660 0.021 0.000 0.331 41 W C -0.981 175.847 176.519 0.515 0.000 1.031 41 W CA -0.917 56.491 57.345 0.105 0.000 1.237 41 W CB 1.238 30.692 29.460 -0.009 0.000 1.378 41 W HN -0.254 nan 8.180 nan 0.000 0.454 42 W N 3.419 124.937 121.300 0.364 0.000 2.573 42 W HA 0.450 5.107 4.660 -0.005 0.000 0.326 42 W C -0.006 176.609 176.519 0.160 0.000 1.049 42 W CA -2.216 55.283 57.345 0.257 0.000 1.220 42 W CB 1.299 30.811 29.460 0.088 0.000 1.373 42 W HN 0.052 nan 8.180 nan 0.000 0.507 43 K N 2.985 123.459 120.400 0.123 0.000 2.297 43 K HA 0.449 4.779 4.320 0.016 0.000 0.286 43 K C -0.521 176.004 176.600 -0.125 0.000 1.053 43 K CA -0.143 55.917 56.287 -0.378 0.000 0.940 43 K CB 0.591 32.684 32.500 -0.679 0.000 1.019 43 K HN 0.398 nan 8.250 nan 0.000 0.475 44 V N 0.301 120.154 119.914 -0.101 0.000 3.078 44 V HA 0.501 4.631 4.120 0.016 0.000 0.311 44 V C -1.017 175.060 176.094 -0.029 0.000 1.138 44 V CA -1.078 61.215 62.300 -0.012 0.000 1.007 44 V CB 1.801 33.668 31.823 0.072 0.000 1.045 44 V HN 0.843 nan 8.190 nan 0.000 0.432 45 E N 1.304 121.499 120.200 -0.008 0.000 2.175 45 E HA 0.677 5.037 4.350 0.016 0.000 0.278 45 E C -1.440 175.172 176.600 0.020 0.000 0.969 45 E CA -0.769 55.630 56.400 -0.003 0.000 0.796 45 E CB 2.029 31.723 29.700 -0.010 0.000 1.104 45 E HN 0.752 nan 8.360 nan 0.000 0.395 46 V N 5.934 125.864 119.914 0.027 0.000 2.289 46 V HA 0.253 4.383 4.120 0.016 0.000 0.272 46 V C 0.187 176.297 176.094 0.026 0.000 1.026 46 V CA -0.782 61.539 62.300 0.036 0.000 0.807 46 V CB 0.131 31.986 31.823 0.053 0.000 1.044 46 V HN 0.902 nan 8.190 nan 0.000 0.443 47 N N 3.136 121.847 118.700 0.019 0.000 1.584 47 N HA -0.241 4.509 4.740 0.016 0.000 0.165 47 N C 0.744 176.261 175.510 0.012 0.000 0.759 47 N CA 2.006 55.066 53.050 0.015 0.000 1.144 47 N CB -0.786 37.712 38.487 0.018 0.000 1.365 47 N HN 0.683 nan 8.380 nan 0.000 0.454 48 D N 1.598 122.005 120.400 0.013 0.000 2.340 48 D HA 0.088 4.738 4.640 0.016 0.000 0.220 48 D C 0.129 176.435 176.300 0.010 0.000 1.039 48 D CA 0.537 54.543 54.000 0.010 0.000 0.866 48 D CB 0.198 41.004 40.800 0.009 0.000 0.913 48 D HN 0.266 nan 8.370 nan 0.000 0.523 49 R N 0.409 120.918 120.500 0.014 0.000 2.664 49 R HA 0.546 4.896 4.340 0.016 0.000 0.286 49 R C -0.027 176.278 176.300 0.008 0.000 0.967 49 R CA -0.533 55.577 56.100 0.016 0.000 0.933 49 R CB 1.904 32.221 30.300 0.029 0.000 1.146 49 R HN -0.079 nan 8.270 nan 0.000 0.468 50 Q N -0.101 119.698 119.800 -0.002 0.000 2.456 50 Q HA 0.744 5.094 4.340 0.016 0.000 0.283 50 Q C -0.562 175.413 176.000 -0.041 0.000 1.084 50 Q CA -1.039 54.746 55.803 -0.031 0.000 0.801 50 Q CB 2.989 31.694 28.738 -0.055 0.000 1.434 50 Q HN 0.833 nan 8.270 nan 0.000 0.419 51 G N 0.173 108.911 108.800 -0.103 0.000 2.333 51 G HA2 0.312 4.281 3.960 0.016 0.000 0.288 51 G HA3 0.312 4.281 3.960 0.016 0.000 0.288 51 G C -1.990 172.781 174.900 -0.214 0.000 1.286 51 G CA -0.950 44.067 45.100 -0.137 0.000 0.865 51 G HN 0.320 nan 8.290 nan 0.000 0.506 52 F N 0.435 120.469 119.950 0.139 0.000 2.385 52 F HA 0.647 5.183 4.527 0.015 0.000 0.336 52 F C 0.977 176.977 175.800 0.333 0.000 1.100 52 F CA -0.277 57.862 58.000 0.232 0.000 1.116 52 F CB 2.005 41.105 39.000 0.167 0.000 1.166 52 F HN 0.453 nan 8.300 nan 0.000 0.511 53 V N 0.341 120.540 119.914 0.475 0.000 3.102 53 V HA 0.694 4.824 4.120 0.016 0.000 0.312 53 V C -3.002 172.962 176.094 -0.216 0.000 1.135 53 V CA -3.289 59.075 62.300 0.107 0.000 1.022 53 V CB 1.910 33.747 31.823 0.023 0.000 1.056 53 V HN 0.410 nan 8.190 nan 0.000 0.436 54 P HA 0.300 nan 4.420 nan 0.000 0.271 54 P C 0.658 177.382 177.300 -0.959 0.000 1.220 54 P CA 0.480 62.773 63.100 -1.345 0.000 0.768 54 P CB 1.213 31.820 31.700 -1.822 0.000 0.848 55 A N 4.595 126.815 122.820 -1.001 0.000 1.978 55 A HA -0.172 4.158 4.320 0.016 0.000 0.220 55 A C 2.059 179.101 177.584 -0.902 0.000 1.170 55 A CA 2.024 53.279 52.037 -1.303 0.000 0.636 55 A CB -1.462 16.653 19.000 -1.476 0.000 0.810 55 A HN 0.536 nan 8.150 nan 0.000 0.448 56 A N -1.692 120.743 122.820 -0.642 0.000 2.121 56 A HA 0.000 4.330 4.320 0.016 0.000 0.218 56 A C 1.525 179.161 177.584 0.087 0.000 1.154 56 A CA 1.087 52.965 52.037 -0.265 0.000 0.679 56 A CB -0.525 18.369 19.000 -0.178 0.000 0.795 56 A HN 0.568 nan 8.150 nan 0.000 0.458 57 Y N -0.700 119.484 120.300 -0.193 0.000 2.468 57 Y HA 0.334 4.891 4.550 0.011 0.000 0.268 57 Y C 0.437 176.316 175.900 -0.035 0.000 1.177 57 Y CA -0.973 57.150 58.100 0.037 0.000 1.265 57 Y CB -0.808 37.680 38.460 0.048 0.000 1.103 57 Y HN 0.180 nan 8.280 nan 0.000 0.522 58 V N -1.857 118.058 119.914 0.002 0.000 2.841 58 V HA 0.587 4.717 4.120 0.016 0.000 0.310 58 V C -0.687 175.423 176.094 0.027 0.000 1.090 58 V CA -1.645 60.675 62.300 0.034 0.000 0.930 58 V CB 2.857 34.745 31.823 0.110 0.000 1.014 58 V HN -0.018 nan 8.190 nan 0.000 0.425 59 K N 2.453 122.898 120.400 0.075 0.000 2.292 59 K HA 0.520 4.850 4.320 0.016 0.000 0.257 59 K C -0.368 176.323 176.600 0.152 0.000 0.940 59 K CA -0.730 55.614 56.287 0.095 0.000 0.811 59 K CB 1.662 34.179 32.500 0.028 0.000 1.120 59 K HN 0.832 nan 8.250 nan 0.000 0.428 60 K N 3.873 124.396 120.400 0.205 0.000 2.451 60 K HA 0.095 4.424 4.320 0.016 0.000 0.280 60 K C -0.278 176.368 176.600 0.078 0.000 1.020 60 K CA 0.052 56.426 56.287 0.145 0.000 1.008 60 K CB 0.422 32.995 32.500 0.121 0.000 0.917 60 K HN 0.448 nan 8.250 nan 0.000 0.478 61 L N 3.266 124.521 121.223 0.052 0.000 2.292 61 L HA 0.193 4.542 4.340 0.016 0.000 0.284 61 L C 0.414 177.296 176.870 0.020 0.000 1.065 61 L CA -0.711 54.148 54.840 0.031 0.000 0.806 61 L CB 0.839 42.912 42.059 0.023 0.000 1.175 61 L HN 0.570 nan 8.230 nan 0.000 0.431 62 D N 0.000 120.410 120.400 0.016 0.000 6.856 62 D HA 0.000 4.650 4.640 0.016 0.000 0.175 62 D CA 0.000 54.006 54.000 0.010 0.000 0.868 62 D CB 0.000 40.806 40.800 0.010 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683