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 1qkw_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VGDRQGFVPA 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 0.000 176.573 176.600 -0.045 0.000 0.988 6 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 6 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 7 E N 1.089 121.256 120.200 -0.056 0.000 0.000 7 E HA 0.354 4.689 4.350 -0.025 0.000 0.000 7 E C -0.540 176.045 176.600 -0.025 0.000 0.000 7 E CA -0.416 55.960 56.400 -0.041 0.000 0.000 7 E CB 0.598 30.265 29.700 -0.054 0.000 0.000 7 E HN 0.204 nan 8.360 nan 0.000 0.000 8 L N 0.960 122.178 121.223 -0.008 0.000 2.362 8 L HA 0.518 4.843 4.340 -0.025 0.000 0.271 8 L C -0.496 176.391 176.870 0.029 0.000 1.002 8 L CA -1.074 53.771 54.840 0.008 0.000 0.818 8 L CB 1.670 43.734 42.059 0.008 0.000 1.298 8 L HN 0.344 nan 8.230 nan 0.000 0.420 9 V N 0.627 120.571 119.914 0.050 0.000 2.960 9 V HA 0.642 4.747 4.120 -0.025 0.000 0.315 9 V C -0.874 175.256 176.094 0.059 0.000 1.087 9 V CA -0.972 61.376 62.300 0.080 0.000 0.982 9 V CB 2.239 34.154 31.823 0.154 0.000 1.039 9 V HN 0.590 nan 8.190 nan 0.000 0.437 10 L N 3.384 124.637 121.223 0.049 0.000 2.282 10 L HA 0.890 5.215 4.340 -0.025 0.000 0.288 10 L C 0.504 177.384 176.870 0.017 0.000 1.033 10 L CA -0.308 54.546 54.840 0.023 0.000 0.807 10 L CB 0.919 42.979 42.059 0.001 0.000 1.209 10 L HN 1.131 nan 8.230 nan 0.000 0.423 11 A N 5.969 128.800 122.820 0.019 0.000 2.444 11 A HA 0.322 4.627 4.320 -0.025 0.000 0.273 11 A C 0.899 178.446 177.584 -0.061 0.000 1.136 11 A CA -0.185 51.866 52.037 0.023 0.000 0.799 11 A CB -0.251 18.783 19.000 0.056 0.000 1.081 11 A HN 0.982 nan 8.150 nan 0.000 0.509 12 L N 1.777 122.916 121.223 -0.140 0.000 2.209 12 L HA 0.076 4.401 4.340 -0.025 0.000 0.207 12 L C -0.098 176.360 176.870 -0.686 0.000 1.094 12 L CA 0.778 55.359 54.840 -0.432 0.000 0.790 12 L CB -0.376 41.332 42.059 -0.585 0.000 0.932 12 L HN 0.726 nan 8.230 nan 0.000 0.447 13 Y N -1.504 118.769 120.300 -0.046 0.000 2.605 13 Y HA 0.341 4.876 4.550 -0.025 0.000 0.343 13 Y C -0.193 175.705 175.900 -0.004 0.000 1.036 13 Y CA -1.770 56.267 58.100 -0.105 0.000 1.065 13 Y CB 0.788 39.036 38.460 -0.354 0.000 1.288 13 Y HN -0.170 nan 8.280 nan 0.000 0.481 14 D N 0.602 121.107 120.400 0.175 0.000 2.341 14 D HA 0.131 4.756 4.640 -0.025 0.000 0.245 14 D C -1.337 175.107 176.300 0.239 0.000 1.106 14 D CA 0.408 54.499 54.000 0.151 0.000 0.905 14 D CB 1.308 42.156 40.800 0.081 0.000 1.202 14 D HN 0.525 nan 8.370 nan 0.000 0.426 15 Y N 0.959 121.338 120.300 0.132 0.000 2.298 15 Y HA 0.138 4.673 4.550 -0.024 0.000 0.322 15 Y C -1.285 174.704 175.900 0.148 0.000 1.138 15 Y CA -0.766 57.442 58.100 0.180 0.000 1.127 15 Y CB 1.067 39.698 38.460 0.285 0.000 1.178 15 Y HN 0.097 nan 8.280 nan 0.000 0.428 16 Q N 4.184 123.715 119.800 -0.447 0.000 2.256 16 Q HA 0.263 4.587 4.340 -0.025 0.000 0.254 16 Q C -0.526 175.230 176.000 -0.407 0.000 0.916 16 Q CA -0.675 54.966 55.803 -0.270 0.000 0.932 16 Q CB 0.982 29.617 28.738 -0.171 0.000 1.207 16 Q HN 0.673 nan 8.270 nan 0.000 0.426 17 E N 1.526 121.688 120.200 -0.062 0.000 2.436 17 E HA -0.043 4.292 4.350 -0.025 0.000 0.262 17 E C -0.478 176.129 176.600 0.013 0.000 1.063 17 E CA 0.228 56.682 56.400 0.090 0.000 0.944 17 E CB 0.581 30.360 29.700 0.132 0.000 0.950 17 E HN 0.500 nan 8.360 nan 0.000 0.444 18 K N 0.368 120.815 120.400 0.079 0.000 2.517 18 K HA 0.102 4.407 4.320 -0.025 0.000 0.210 18 K C -0.359 176.254 176.600 0.022 0.000 1.166 18 K CA 0.125 56.435 56.287 0.038 0.000 1.030 18 K CB 1.214 33.751 32.500 0.063 0.000 0.974 18 K HN 0.618 nan 8.250 nan 0.000 0.585 19 S N -0.761 114.950 115.700 0.019 0.000 2.627 19 S HA 0.410 4.865 4.470 -0.025 0.000 0.283 19 S C -2.565 172.033 174.600 -0.002 0.000 1.127 19 S CA -1.271 56.914 58.200 -0.025 0.000 0.863 19 S CB 1.897 65.035 63.200 -0.104 0.000 1.121 19 S HN -0.289 nan 8.310 nan 0.000 0.479 20 P HA 0.027 nan 4.420 nan 0.000 0.219 20 P C 1.012 178.331 177.300 0.032 0.000 1.146 20 P CA 0.781 63.886 63.100 0.009 0.000 0.808 20 P CB 0.127 31.825 31.700 -0.004 0.000 0.779 21 R N -0.530 119.981 120.500 0.020 0.000 2.310 21 R HA 0.178 4.502 4.340 -0.025 0.000 0.202 21 R C 0.716 177.127 176.300 0.185 0.000 0.933 21 R CA 0.309 56.464 56.100 0.092 0.000 1.054 21 R CB -0.248 30.063 30.300 0.020 0.000 0.985 21 R HN 0.442 nan 8.270 nan 0.000 0.489 22 E N 0.224 120.502 120.200 0.130 0.000 2.312 22 E HA 0.322 4.657 4.350 -0.025 0.000 0.259 22 E C -0.887 175.841 176.600 0.213 0.000 1.122 22 E CA -0.465 56.066 56.400 0.219 0.000 0.922 22 E CB 1.936 31.782 29.700 0.244 0.000 1.109 22 E HN -0.256 nan 8.360 nan 0.000 0.442 23 V N 1.027 121.103 119.914 0.270 0.000 2.841 23 V HA 0.280 4.384 4.120 -0.025 0.000 0.310 23 V C -0.829 175.429 176.094 0.274 0.000 1.090 23 V CA -0.425 62.001 62.300 0.211 0.000 0.930 23 V CB 2.431 34.344 31.823 0.149 0.000 1.014 23 V HN 0.691 nan 8.190 nan 0.000 0.425 24 T N 7.994 122.664 114.554 0.193 0.000 2.889 24 T HA 0.620 4.955 4.350 -0.025 0.000 0.291 24 T C -0.142 174.665 174.700 0.178 0.000 0.995 24 T CA -0.139 62.072 62.100 0.185 0.000 1.092 24 T CB 0.734 69.660 68.868 0.097 0.000 0.954 24 T HN 0.824 nan 8.240 nan 0.000 0.506 25 M N 0.934 120.656 119.600 0.204 0.000 2.618 25 M HA 0.702 5.167 4.480 -0.025 0.000 0.281 25 M C -1.479 174.904 176.300 0.139 0.000 1.267 25 M CA -1.186 54.213 55.300 0.164 0.000 0.845 25 M CB 2.536 35.248 32.600 0.186 0.000 1.732 25 M HN 0.385 nan 8.290 nan 0.000 0.461 26 K N 1.592 122.051 120.400 0.099 0.000 2.378 26 K HA 0.403 4.708 4.320 -0.025 0.000 0.252 26 K C -1.055 175.578 176.600 0.055 0.000 0.931 26 K CA -0.712 55.618 56.287 0.073 0.000 0.794 26 K CB 2.368 34.898 32.500 0.049 0.000 1.181 26 K HN 0.832 nan 8.250 nan 0.000 0.425 27 K N 2.189 122.613 120.400 0.040 0.000 2.530 27 K HA -0.091 4.213 4.320 -0.025 0.000 0.280 27 K C 0.529 177.123 176.600 -0.010 0.000 1.004 27 K CA 1.998 58.282 56.287 -0.006 0.000 1.071 27 K CB -0.078 32.405 32.500 -0.028 0.000 0.876 27 K HN 0.896 nan 8.250 nan 0.000 0.487 28 G N 3.217 112.003 108.800 -0.023 0.000 2.254 28 G HA2 -0.216 3.728 3.960 -0.025 0.000 0.225 28 G HA3 -0.216 3.728 3.960 -0.025 0.000 0.225 28 G C -0.284 174.617 174.900 0.001 0.000 1.003 28 G CA 0.102 45.193 45.100 -0.015 0.000 0.622 28 G HN 0.723 nan 8.290 nan 0.000 0.507 29 D N 1.054 121.463 120.400 0.016 0.000 2.419 29 D HA 0.417 5.041 4.640 -0.025 0.000 0.236 29 D C 0.727 177.043 176.300 0.026 0.000 1.165 29 D CA 0.327 54.343 54.000 0.026 0.000 0.882 29 D CB 0.560 41.386 40.800 0.044 0.000 1.201 29 D HN 0.179 nan 8.370 nan 0.000 0.443 30 I N 3.015 123.600 120.570 0.025 0.000 2.354 30 I HA 0.252 4.407 4.170 -0.025 0.000 0.286 30 I C -0.115 176.019 176.117 0.030 0.000 1.007 30 I CA -0.417 60.897 61.300 0.024 0.000 1.167 30 I CB 0.401 38.410 38.000 0.016 0.000 1.320 30 I HN 0.137 nan 8.210 nan 0.000 0.458 31 L N 4.626 125.872 121.223 0.038 0.000 2.322 31 L HA 0.624 4.949 4.340 -0.025 0.000 0.269 31 L C 0.373 177.260 176.870 0.028 0.000 1.012 31 L CA -0.801 54.062 54.840 0.038 0.000 0.815 31 L CB 1.577 43.670 42.059 0.057 0.000 1.295 31 L HN 0.368 nan 8.230 nan 0.000 0.438 32 T N 2.792 117.355 114.554 0.014 0.000 2.743 32 T HA 0.304 4.639 4.350 -0.025 0.000 0.293 32 T C -0.217 174.475 174.700 -0.013 0.000 0.945 32 T CA -0.315 61.783 62.100 -0.003 0.000 1.030 32 T CB 0.891 69.752 68.868 -0.011 0.000 0.912 32 T HN 0.248 nan 8.240 nan 0.000 0.483 33 L N 5.476 126.684 121.223 -0.026 0.000 2.433 33 L HA 0.255 4.580 4.340 -0.025 0.000 0.275 33 L C 0.520 177.332 176.870 -0.097 0.000 1.128 33 L CA 0.233 55.036 54.840 -0.060 0.000 0.875 33 L CB -0.289 41.703 42.059 -0.111 0.000 1.171 33 L HN 0.713 nan 8.230 nan 0.000 0.463 34 L N 3.752 124.909 121.223 -0.109 0.000 2.388 34 L HA 0.302 4.627 4.340 -0.025 0.000 0.209 34 L C 0.337 177.127 176.870 -0.134 0.000 1.061 34 L CA 0.089 54.860 54.840 -0.114 0.000 0.834 34 L CB 0.031 42.020 42.059 -0.115 0.000 1.029 34 L HN 0.680 nan 8.230 nan 0.000 0.473 35 N N -0.317 118.283 118.700 -0.166 0.000 2.655 35 N HA 0.068 4.793 4.740 -0.025 0.000 0.277 35 N C -0.481 174.903 175.510 -0.210 0.000 1.177 35 N CA 0.038 53.002 53.050 -0.143 0.000 0.882 35 N CB 1.571 40.025 38.487 -0.055 0.000 1.481 35 N HN -0.061 nan 8.380 nan 0.000 0.547 36 S N 0.530 115.995 115.700 -0.391 0.000 2.588 36 S HA 0.052 4.507 4.470 -0.025 0.000 0.245 36 S C 1.419 175.862 174.600 -0.260 0.000 1.021 36 S CA 0.087 57.829 58.200 -0.763 0.000 1.006 36 S CB -0.311 62.028 63.200 -1.434 0.000 0.830 36 S HN 0.564 nan 8.310 nan 0.000 0.468 37 T N -0.803 113.725 114.554 -0.044 0.000 2.867 37 T HA -0.023 4.312 4.350 -0.025 0.000 0.268 37 T C 0.772 175.558 174.700 0.144 0.000 1.057 37 T CA 0.516 62.644 62.100 0.046 0.000 1.136 37 T CB -0.501 68.398 68.868 0.053 0.000 0.874 37 T HN 0.459 nan 8.240 nan 0.000 0.466 38 N N 1.794 120.648 118.700 0.258 0.000 2.455 38 N HA 0.112 4.837 4.740 -0.025 0.000 0.280 38 N C 1.065 176.803 175.510 0.380 0.000 1.055 38 N CA -0.250 52.977 53.050 0.296 0.000 0.961 38 N CB 1.531 40.220 38.487 0.336 0.000 1.121 38 N HN 0.553 nan 8.380 nan 0.000 0.476 39 K N 2.406 122.944 120.400 0.230 0.000 2.365 39 K HA -0.023 4.282 4.320 -0.025 0.000 0.199 39 K C -0.086 176.498 176.600 -0.026 0.000 1.045 39 K CA 1.164 57.552 56.287 0.168 0.000 0.962 39 K CB 0.354 32.907 32.500 0.090 0.000 0.759 39 K HN 0.393 nan 8.250 nan 0.000 0.469 40 D N -0.494 119.880 120.400 -0.044 0.000 2.394 40 D HA 0.057 4.682 4.640 -0.025 0.000 0.226 40 D C -0.361 175.555 176.300 -0.640 0.000 0.990 40 D CA 0.582 54.391 54.000 -0.319 0.000 0.902 40 D CB 0.206 40.901 40.800 -0.175 0.000 1.038 40 D HN 0.163 nan 8.370 nan 0.000 0.499 41 W N 0.108 121.392 121.300 -0.028 0.000 2.702 41 W HA 0.385 5.027 4.660 -0.029 0.000 0.331 41 W C -0.804 176.004 176.519 0.481 0.000 1.049 41 W CA -0.876 56.529 57.345 0.099 0.000 1.230 41 W CB 1.204 30.725 29.460 0.102 0.000 1.408 41 W HN -0.248 nan 8.180 nan 0.000 0.492 42 W N 3.123 124.626 121.300 0.339 0.000 2.587 42 W HA 0.423 5.080 4.660 -0.005 0.000 0.324 42 W C -0.139 176.354 176.519 -0.044 0.000 1.040 42 W CA -2.302 55.140 57.345 0.162 0.000 1.222 42 W CB 1.428 30.904 29.460 0.027 0.000 1.381 42 W HN 0.101 nan 8.180 nan 0.000 0.483 43 K N 3.194 123.486 120.400 -0.179 0.000 2.297 43 K HA 0.440 4.745 4.320 -0.025 0.000 0.286 43 K C -0.278 176.190 176.600 -0.221 0.000 1.053 43 K CA -0.070 55.824 56.287 -0.656 0.000 0.940 43 K CB 0.591 32.558 32.500 -0.889 0.000 1.019 43 K HN 0.387 nan 8.250 nan 0.000 0.475 44 V N 0.405 120.233 119.914 -0.143 0.000 3.158 44 V HA 0.574 4.679 4.120 -0.025 0.000 0.311 44 V C -1.181 174.891 176.094 -0.038 0.000 1.181 44 V CA -1.022 61.255 62.300 -0.040 0.000 1.054 44 V CB 1.748 33.598 31.823 0.045 0.000 1.085 44 V HN 0.864 nan 8.190 nan 0.000 0.446 45 E N 0.620 120.814 120.200 -0.010 0.000 2.185 45 E HA 0.652 4.987 4.350 -0.025 0.000 0.261 45 E C -1.671 174.941 176.600 0.020 0.000 0.879 45 E CA -0.672 55.727 56.400 -0.001 0.000 0.756 45 E CB 2.010 31.704 29.700 -0.010 0.000 1.152 45 E HN 0.728 nan 8.360 nan 0.000 0.416 46 V N 5.419 125.353 119.914 0.033 0.000 2.328 46 V HA 0.558 4.663 4.120 -0.025 0.000 0.278 46 V C 1.220 177.336 176.094 0.035 0.000 1.021 46 V CA 0.194 62.520 62.300 0.044 0.000 0.838 46 V CB 0.201 32.064 31.823 0.067 0.000 0.999 46 V HN 1.055 nan 8.190 nan 0.000 0.447 47 G N 4.858 113.675 108.800 0.028 0.000 2.677 47 G HA2 -0.362 3.582 3.960 -0.025 0.000 0.321 47 G HA3 -0.362 3.582 3.960 -0.025 0.000 0.321 47 G C 0.509 175.419 174.900 0.018 0.000 1.181 47 G CA 0.910 46.024 45.100 0.023 0.000 0.965 47 G HN 0.762 nan 8.290 nan 0.000 0.548 48 D N 1.589 122.000 120.400 0.019 0.000 2.538 48 D HA 0.271 4.895 4.640 -0.025 0.000 0.231 48 D C 0.857 177.167 176.300 0.017 0.000 1.229 48 D CA 0.258 54.267 54.000 0.015 0.000 0.828 48 D CB -0.023 40.785 40.800 0.014 0.000 1.035 48 D HN 0.761 nan 8.370 nan 0.000 0.495 49 R N -0.673 119.840 120.500 0.021 0.000 2.725 49 R HA 0.586 4.910 4.340 -0.025 0.000 0.277 49 R C -0.633 175.680 176.300 0.021 0.000 0.987 49 R CA -0.820 55.294 56.100 0.025 0.000 0.901 49 R CB 1.558 31.879 30.300 0.035 0.000 1.207 49 R HN -0.132 nan 8.270 nan 0.000 0.463 50 Q N 0.114 119.922 119.800 0.014 0.000 2.252 50 Q HA 0.774 5.099 4.340 -0.025 0.000 0.256 50 Q C -0.268 175.735 176.000 0.005 0.000 1.020 50 Q CA -0.575 55.222 55.803 -0.009 0.000 0.913 50 Q CB 2.234 30.954 28.738 -0.030 0.000 1.286 50 Q HN 0.959 nan 8.270 nan 0.000 0.480 51 G N -0.390 108.377 108.800 -0.056 0.000 2.369 51 G HA2 0.134 4.079 3.960 -0.025 0.000 0.295 51 G HA3 0.134 4.079 3.960 -0.025 0.000 0.295 51 G C -1.900 172.948 174.900 -0.085 0.000 1.298 51 G CA -1.078 44.023 45.100 0.003 0.000 0.940 51 G HN 0.304 nan 8.290 nan 0.000 0.536 52 F N 0.147 120.178 119.950 0.135 0.000 2.397 52 F HA 0.722 5.238 4.527 -0.018 0.000 0.331 52 F C 0.950 176.941 175.800 0.318 0.000 1.090 52 F CA -0.200 57.937 58.000 0.228 0.000 1.065 52 F CB 2.114 41.225 39.000 0.185 0.000 1.184 52 F HN 0.594 nan 8.300 nan 0.000 0.499 53 V N 0.106 120.301 119.914 0.468 0.000 3.049 53 V HA 0.645 4.750 4.120 -0.025 0.000 0.309 53 V C -3.045 172.883 176.094 -0.278 0.000 1.148 53 V CA -3.210 59.137 62.300 0.078 0.000 0.990 53 V CB 1.949 33.768 31.823 -0.007 0.000 1.039 53 V HN 0.424 nan 8.190 nan 0.000 0.430 54 P HA 0.253 nan 4.420 nan 0.000 0.265 54 P C 0.910 177.628 177.300 -0.969 0.000 1.222 54 P CA 0.676 62.922 63.100 -1.423 0.000 0.767 54 P CB 1.069 31.659 31.700 -1.850 0.000 0.801 55 A N 5.289 127.502 122.820 -1.012 0.000 1.971 55 A HA -0.290 4.015 4.320 -0.025 0.000 0.222 55 A C 2.113 179.116 177.584 -0.969 0.000 1.182 55 A CA 2.409 53.627 52.037 -1.365 0.000 0.649 55 A CB -1.507 16.453 19.000 -1.734 0.000 0.818 55 A HN 0.522 nan 8.150 nan 0.000 0.458 56 A N -2.046 120.342 122.820 -0.719 0.000 2.067 56 A HA 0.012 4.316 4.320 -0.025 0.000 0.219 56 A C 1.730 179.315 177.584 0.001 0.000 1.158 56 A CA 1.240 53.059 52.037 -0.363 0.000 0.661 56 A CB -0.533 18.276 19.000 -0.319 0.000 0.801 56 A HN 0.588 nan 8.150 nan 0.000 0.452 57 Y N -0.677 119.509 120.300 -0.191 0.000 2.466 57 Y HA 0.257 4.792 4.550 -0.026 0.000 0.272 57 Y C 0.845 176.723 175.900 -0.036 0.000 1.169 57 Y CA -0.584 57.538 58.100 0.036 0.000 1.285 57 Y CB -0.984 37.524 38.460 0.079 0.000 1.078 57 Y HN 0.212 nan 8.280 nan 0.000 0.523 58 V N -1.859 118.065 119.914 0.017 0.000 3.046 58 V HA 0.655 4.760 4.120 -0.025 0.000 0.316 58 V C -0.542 175.568 176.094 0.025 0.000 1.104 58 V CA -1.526 60.792 62.300 0.029 0.000 1.006 58 V CB 2.939 34.812 31.823 0.084 0.000 1.058 58 V HN -0.049 nan 8.190 nan 0.000 0.440 59 K N 1.510 121.947 120.400 0.062 0.000 2.443 59 K HA 0.510 4.814 4.320 -0.025 0.000 0.252 59 K C -0.787 175.881 176.600 0.112 0.000 0.933 59 K CA -0.736 55.597 56.287 0.076 0.000 0.792 59 K CB 2.110 34.625 32.500 0.025 0.000 1.185 59 K HN 0.849 nan 8.250 nan 0.000 0.425 60 K N 4.160 124.647 120.400 0.145 0.000 2.298 60 K HA 0.158 4.462 4.320 -0.025 0.000 0.280 60 K C 0.663 177.299 176.600 0.059 0.000 1.032 60 K CA -0.085 56.269 56.287 0.111 0.000 0.958 60 K CB 0.918 33.482 32.500 0.107 0.000 0.978 60 K HN 0.523 nan 8.250 nan 0.000 0.472 61 L N 0.863 122.109 121.223 0.038 0.000 2.356 61 L HA 0.064 4.389 4.340 -0.025 0.000 0.193 61 L C 0.383 177.261 176.870 0.013 0.000 1.087 61 L CA -0.025 54.828 54.840 0.022 0.000 0.817 61 L CB -0.121 41.947 42.059 0.016 0.000 1.035 61 L HN 0.811 nan 8.230 nan 0.000 0.482 62 D N 0.000 120.404 120.400 0.007 0.000 6.856 62 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 62 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 62 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683