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 1uue_1_A DATA FIRST_RESID 6 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKTE VNGRQGFVPA 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 0.000 176.579 176.600 -0.035 0.000 0.988 6 K CA 0.000 56.264 56.287 -0.037 0.000 0.838 6 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 7 E N 1.275 121.447 120.200 -0.047 0.000 2.369 7 E HA 0.384 4.719 4.350 -0.024 0.000 0.255 7 E C -0.407 176.181 176.600 -0.020 0.000 1.172 7 E CA -0.266 56.110 56.400 -0.039 0.000 0.932 7 E CB 0.614 30.276 29.700 -0.063 0.000 1.040 7 E HN 0.175 nan 8.360 nan 0.000 0.454 8 L N 1.124 122.345 121.223 -0.004 0.000 2.362 8 L HA 0.507 4.833 4.340 -0.024 0.000 0.271 8 L C -0.617 176.277 176.870 0.040 0.000 1.002 8 L CA -1.084 53.766 54.840 0.016 0.000 0.818 8 L CB 1.698 43.765 42.059 0.013 0.000 1.298 8 L HN 0.328 nan 8.230 nan 0.000 0.420 9 V N 0.712 120.664 119.914 0.065 0.000 2.769 9 V HA 0.622 4.727 4.120 -0.024 0.000 0.312 9 V C -0.824 175.313 176.094 0.072 0.000 1.061 9 V CA -0.946 61.415 62.300 0.101 0.000 0.931 9 V CB 2.173 34.109 31.823 0.187 0.000 1.010 9 V HN 0.574 nan 8.190 nan 0.000 0.433 10 L N 3.719 124.977 121.223 0.058 0.000 2.282 10 L HA 0.893 5.218 4.340 -0.024 0.000 0.288 10 L C 0.513 177.391 176.870 0.013 0.000 1.033 10 L CA -0.311 54.543 54.840 0.025 0.000 0.807 10 L CB 0.946 43.006 42.059 0.002 0.000 1.209 10 L HN 1.109 nan 8.230 nan 0.000 0.423 11 A N 5.779 128.607 122.820 0.013 0.000 2.451 11 A HA 0.358 4.664 4.320 -0.024 0.000 0.266 11 A C 0.795 178.330 177.584 -0.080 0.000 1.119 11 A CA -0.191 51.852 52.037 0.010 0.000 0.786 11 A CB -0.070 18.960 19.000 0.049 0.000 1.061 11 A HN 0.977 nan 8.150 nan 0.000 0.503 12 L N 1.650 122.771 121.223 -0.171 0.000 2.375 12 L HA 0.133 4.459 4.340 -0.024 0.000 0.215 12 L C -0.266 176.129 176.870 -0.791 0.000 1.108 12 L CA 0.678 55.218 54.840 -0.500 0.000 0.830 12 L CB -0.293 41.374 42.059 -0.654 0.000 0.959 12 L HN 0.762 nan 8.230 nan 0.000 0.457 13 Y N -2.050 118.208 120.300 -0.069 0.000 2.644 13 Y HA 0.361 4.896 4.550 -0.024 0.000 0.338 13 Y C -0.386 175.501 175.900 -0.022 0.000 1.119 13 Y CA -1.798 56.237 58.100 -0.110 0.000 1.060 13 Y CB 0.619 38.896 38.460 -0.305 0.000 1.294 13 Y HN -0.233 nan 8.280 nan 0.000 0.472 14 D N 0.084 120.587 120.400 0.170 0.000 2.358 14 D HA 0.236 4.861 4.640 -0.024 0.000 0.244 14 D C -1.369 175.086 176.300 0.259 0.000 1.163 14 D CA 0.388 54.483 54.000 0.157 0.000 0.945 14 D CB 0.926 41.782 40.800 0.093 0.000 1.152 14 D HN 0.518 nan 8.370 nan 0.000 0.451 15 Y N 0.193 120.558 120.300 0.109 0.000 2.262 15 Y HA 0.093 4.630 4.550 -0.023 0.000 0.317 15 Y C -1.328 174.653 175.900 0.135 0.000 1.230 15 Y CA -0.574 57.618 58.100 0.154 0.000 1.166 15 Y CB 0.905 39.519 38.460 0.256 0.000 1.254 15 Y HN 0.229 nan 8.280 nan 0.000 0.405 16 Q N 4.766 124.298 119.800 -0.446 0.000 2.274 16 Q HA 0.304 4.630 4.340 -0.024 0.000 0.256 16 Q C -0.438 175.248 176.000 -0.524 0.000 0.927 16 Q CA -0.827 54.784 55.803 -0.319 0.000 0.939 16 Q CB 0.982 29.611 28.738 -0.181 0.000 1.201 16 Q HN 0.776 nan 8.270 nan 0.000 0.426 17 E N 2.970 123.049 120.200 -0.201 0.000 2.568 17 E HA -0.129 4.206 4.350 -0.024 0.000 0.262 17 E C -0.585 175.967 176.600 -0.080 0.000 0.961 17 E CA 0.712 57.085 56.400 -0.045 0.000 0.945 17 E CB 0.474 30.215 29.700 0.068 0.000 0.924 17 E HN 0.476 nan 8.360 nan 0.000 0.467 18 K N 1.475 121.877 120.400 0.003 0.000 2.469 18 K HA 0.161 4.467 4.320 -0.024 0.000 0.204 18 K C -0.481 176.125 176.600 0.010 0.000 1.047 18 K CA 0.020 56.308 56.287 0.001 0.000 1.072 18 K CB 0.878 33.402 32.500 0.039 0.000 0.863 18 K HN 0.576 nan 8.250 nan 0.000 0.530 19 S N -0.434 115.272 115.700 0.010 0.000 2.550 19 S HA 0.335 4.791 4.470 -0.024 0.000 0.270 19 S C -2.607 171.990 174.600 -0.004 0.000 1.145 19 S CA -1.166 57.019 58.200 -0.024 0.000 0.852 19 S CB 1.849 64.993 63.200 -0.093 0.000 1.119 19 S HN -0.258 nan 8.310 nan 0.000 0.465 20 P HA -0.144 nan 4.420 nan 0.000 0.217 20 P C 1.342 178.662 177.300 0.033 0.000 1.151 20 P CA 1.297 64.402 63.100 0.008 0.000 0.849 20 P CB -0.039 31.658 31.700 -0.004 0.000 0.787 21 R N -0.296 120.221 120.500 0.028 0.000 2.310 21 R HA 0.099 4.424 4.340 -0.024 0.000 0.202 21 R C 0.357 176.773 176.300 0.193 0.000 0.933 21 R CA 0.415 56.575 56.100 0.101 0.000 1.054 21 R CB -0.150 30.189 30.300 0.064 0.000 0.985 21 R HN 0.228 nan 8.270 nan 0.000 0.489 22 E N 0.564 120.850 120.200 0.144 0.000 2.312 22 E HA 0.314 4.650 4.350 -0.024 0.000 0.259 22 E C -1.165 175.564 176.600 0.215 0.000 1.122 22 E CA -0.598 55.946 56.400 0.240 0.000 0.922 22 E CB 2.051 31.911 29.700 0.266 0.000 1.109 22 E HN -0.052 nan 8.360 nan 0.000 0.442 23 V N 0.421 120.500 119.914 0.274 0.000 3.040 23 V HA 0.356 4.461 4.120 -0.024 0.000 0.312 23 V C -0.961 175.286 176.094 0.255 0.000 1.115 23 V CA -0.403 62.020 62.300 0.204 0.000 0.998 23 V CB 2.554 34.472 31.823 0.158 0.000 1.042 23 V HN 0.697 nan 8.190 nan 0.000 0.433 24 T N 6.953 121.608 114.554 0.169 0.000 2.875 24 T HA 0.702 5.038 4.350 -0.024 0.000 0.284 24 T C -0.307 174.492 174.700 0.166 0.000 0.995 24 T CA -0.286 61.908 62.100 0.157 0.000 1.060 24 T CB 0.982 69.892 68.868 0.071 0.000 0.967 24 T HN 0.815 nan 8.240 nan 0.000 0.476 25 M N 0.641 120.360 119.600 0.197 0.000 2.520 25 M HA 0.665 5.131 4.480 -0.024 0.000 0.283 25 M C -1.658 174.724 176.300 0.137 0.000 1.237 25 M CA -1.102 54.294 55.300 0.161 0.000 0.885 25 M CB 2.309 35.017 32.600 0.181 0.000 1.727 25 M HN 0.166 nan 8.290 nan 0.000 0.468 26 K N 1.574 122.031 120.400 0.094 0.000 2.203 26 K HA 0.435 4.741 4.320 -0.024 0.000 0.251 26 K C -0.916 175.716 176.600 0.053 0.000 0.944 26 K CA -0.946 55.383 56.287 0.070 0.000 0.829 26 K CB 2.437 34.965 32.500 0.047 0.000 1.125 26 K HN 0.686 nan 8.250 nan 0.000 0.430 27 K N 0.578 121.001 120.400 0.038 0.000 2.530 27 K HA -0.127 4.178 4.320 -0.024 0.000 0.280 27 K C 0.700 177.294 176.600 -0.011 0.000 1.004 27 K CA 1.592 57.877 56.287 -0.004 0.000 1.071 27 K CB -0.001 32.488 32.500 -0.019 0.000 0.876 27 K HN 0.852 nan 8.250 nan 0.000 0.487 28 G N 3.029 111.813 108.800 -0.027 0.000 2.217 28 G HA2 -0.230 3.716 3.960 -0.024 0.000 0.246 28 G HA3 -0.230 3.716 3.960 -0.024 0.000 0.246 28 G C -0.184 174.716 174.900 0.001 0.000 0.990 28 G CA 0.203 45.292 45.100 -0.019 0.000 0.627 28 G HN 0.737 nan 8.290 nan 0.000 0.522 29 D N 0.863 121.272 120.400 0.016 0.000 2.443 29 D HA 0.349 4.974 4.640 -0.024 0.000 0.239 29 D C 0.829 177.147 176.300 0.029 0.000 1.136 29 D CA 0.143 54.160 54.000 0.029 0.000 0.879 29 D CB 0.429 41.258 40.800 0.048 0.000 1.195 29 D HN 0.137 nan 8.370 nan 0.000 0.443 30 I N 4.349 124.935 120.570 0.027 0.000 2.307 30 I HA 0.192 4.347 4.170 -0.024 0.000 0.287 30 I C 0.022 176.159 176.117 0.035 0.000 1.054 30 I CA -0.338 60.978 61.300 0.028 0.000 1.218 30 I CB -0.012 37.999 38.000 0.019 0.000 1.398 30 I HN 0.130 nan 8.210 nan 0.000 0.475 31 L N 5.043 126.294 121.223 0.047 0.000 2.334 31 L HA 0.484 4.810 4.340 -0.024 0.000 0.275 31 L C 0.574 177.469 176.870 0.041 0.000 1.036 31 L CA -0.652 54.218 54.840 0.050 0.000 0.807 31 L CB 1.489 43.592 42.059 0.073 0.000 1.231 31 L HN 0.405 nan 8.230 nan 0.000 0.438 32 T N 3.497 118.066 114.554 0.026 0.000 2.737 32 T HA 0.234 4.570 4.350 -0.024 0.000 0.296 32 T C -0.112 174.590 174.700 0.003 0.000 0.922 32 T CA -0.291 61.814 62.100 0.008 0.000 1.079 32 T CB 0.576 69.442 68.868 -0.003 0.000 0.892 32 T HN 0.195 nan 8.240 nan 0.000 0.514 33 L N 5.707 126.926 121.223 -0.007 0.000 2.369 33 L HA 0.278 4.604 4.340 -0.024 0.000 0.279 33 L C 0.630 177.455 176.870 -0.076 0.000 1.108 33 L CA 0.225 55.046 54.840 -0.032 0.000 0.852 33 L CB -0.155 41.858 42.059 -0.077 0.000 1.169 33 L HN 0.701 nan 8.230 nan 0.000 0.452 34 L N 3.720 124.892 121.223 -0.085 0.000 2.253 34 L HA 0.255 4.581 4.340 -0.024 0.000 0.205 34 L C 0.376 177.178 176.870 -0.114 0.000 1.078 34 L CA 0.213 54.995 54.840 -0.097 0.000 0.805 34 L CB 0.042 42.036 42.059 -0.109 0.000 0.963 34 L HN 0.756 nan 8.230 nan 0.000 0.459 35 N N -1.140 117.479 118.700 -0.134 0.000 2.503 35 N HA 0.122 4.847 4.740 -0.024 0.000 0.287 35 N C -0.276 175.128 175.510 -0.177 0.000 1.096 35 N CA -0.080 52.900 53.050 -0.116 0.000 0.936 35 N CB 1.454 39.923 38.487 -0.030 0.000 1.570 35 N HN -0.075 nan 8.380 nan 0.000 0.504 36 S N 0.485 115.975 115.700 -0.349 0.000 2.741 36 S HA 0.056 4.512 4.470 -0.024 0.000 0.247 36 S C 1.255 175.696 174.600 -0.265 0.000 1.050 36 S CA 0.064 57.819 58.200 -0.743 0.000 1.025 36 S CB -0.174 62.160 63.200 -1.443 0.000 0.897 36 S HN 0.664 nan 8.310 nan 0.000 0.508 37 T N -0.752 113.776 114.554 -0.043 0.000 2.951 37 T HA -0.000 4.335 4.350 -0.024 0.000 0.268 37 T C 0.755 175.532 174.700 0.129 0.000 1.073 37 T CA 0.488 62.610 62.100 0.037 0.000 1.134 37 T CB -0.501 68.396 68.868 0.049 0.000 0.884 37 T HN 0.459 nan 8.240 nan 0.000 0.479 38 N N 1.143 119.984 118.700 0.236 0.000 2.479 38 N HA 0.128 4.853 4.740 -0.024 0.000 0.285 38 N C 0.828 176.551 175.510 0.355 0.000 1.075 38 N CA -0.341 52.872 53.050 0.271 0.000 0.967 38 N CB 1.468 40.133 38.487 0.296 0.000 1.137 38 N HN 0.136 nan 8.380 nan 0.000 0.472 39 K N 2.314 122.847 120.400 0.223 0.000 2.148 39 K HA -0.086 4.219 4.320 -0.024 0.000 0.204 39 K C -0.043 176.561 176.600 0.007 0.000 1.050 39 K CA 1.248 57.635 56.287 0.166 0.000 0.942 39 K CB 0.325 32.876 32.500 0.084 0.000 0.724 39 K HN 0.597 nan 8.250 nan 0.000 0.446 40 D N -1.603 118.779 120.400 -0.030 0.000 2.388 40 D HA 0.006 4.632 4.640 -0.024 0.000 0.208 40 D C -0.246 175.633 176.300 -0.700 0.000 1.035 40 D CA 0.441 54.226 54.000 -0.358 0.000 0.875 40 D CB 0.301 40.948 40.800 -0.255 0.000 0.984 40 D HN 0.073 nan 8.370 nan 0.000 0.508 41 W N 0.299 121.586 121.300 -0.021 0.000 2.839 41 W HA 0.355 4.998 4.660 -0.028 0.000 0.334 41 W C -0.934 175.910 176.519 0.541 0.000 1.064 41 W CA -0.921 56.487 57.345 0.105 0.000 1.236 41 W CB 1.110 30.592 29.460 0.038 0.000 1.405 41 W HN -0.257 nan 8.180 nan 0.000 0.478 42 W N 3.177 124.716 121.300 0.398 0.000 2.632 42 W HA 0.461 5.119 4.660 -0.003 0.000 0.328 42 W C 0.014 176.576 176.519 0.072 0.000 1.044 42 W CA -2.242 55.247 57.345 0.240 0.000 1.225 42 W CB 1.301 30.804 29.460 0.072 0.000 1.396 42 W HN 0.071 nan 8.180 nan 0.000 0.499 43 K N 2.199 122.552 120.400 -0.079 0.000 2.276 43 K HA 0.407 4.713 4.320 -0.024 0.000 0.283 43 K C 0.235 176.724 176.600 -0.185 0.000 1.044 43 K CA 0.382 56.309 56.287 -0.600 0.000 0.944 43 K CB 0.775 32.783 32.500 -0.820 0.000 1.012 43 K HN 0.619 nan 8.250 nan 0.000 0.472 44 T N -0.155 114.321 114.554 -0.129 0.000 2.812 44 T HA 0.348 4.683 4.350 -0.024 0.000 0.294 44 T C -1.102 173.582 174.700 -0.026 0.000 1.159 44 T CA -0.977 61.107 62.100 -0.026 0.000 1.008 44 T CB 1.692 70.596 68.868 0.060 0.000 1.289 44 T HN 0.559 nan 8.240 nan 0.000 0.514 45 E N 0.733 120.933 120.200 -0.000 0.000 2.216 45 E HA 0.582 4.918 4.350 -0.024 0.000 0.260 45 E C -1.617 174.998 176.600 0.025 0.000 0.880 45 E CA -0.853 55.550 56.400 0.005 0.000 0.765 45 E CB 1.589 31.285 29.700 -0.006 0.000 1.174 45 E HN 0.599 nan 8.360 nan 0.000 0.417 46 V N 5.032 124.967 119.914 0.035 0.000 2.540 46 V HA 0.231 4.337 4.120 -0.024 0.000 0.302 46 V C 0.066 176.181 176.094 0.035 0.000 1.035 46 V CA -1.260 61.066 62.300 0.043 0.000 0.873 46 V CB 1.546 33.407 31.823 0.064 0.000 0.992 46 V HN 0.939 nan 8.190 nan 0.000 0.428 47 N N 3.070 121.787 118.700 0.029 0.000 2.903 47 N HA -0.271 4.455 4.740 -0.024 0.000 0.296 47 N C 0.952 176.475 175.510 0.022 0.000 1.037 47 N CA 1.211 54.275 53.050 0.024 0.000 0.841 47 N CB -0.896 37.605 38.487 0.025 0.000 0.958 47 N HN 1.747 nan 8.380 nan 0.000 0.605 48 G N 0.158 108.968 108.800 0.018 0.000 2.195 48 G HA2 -0.325 3.621 3.960 -0.024 0.000 0.246 48 G HA3 -0.325 3.621 3.960 -0.024 0.000 0.246 48 G C 0.002 174.912 174.900 0.017 0.000 0.984 48 G CA 0.423 45.533 45.100 0.016 0.000 0.633 48 G HN 1.071 nan 8.290 nan 0.000 0.525 49 R N -0.631 119.882 120.500 0.021 0.000 2.668 49 R HA 0.712 5.038 4.340 -0.024 0.000 0.272 49 R C -0.769 175.544 176.300 0.021 0.000 1.019 49 R CA -1.054 55.059 56.100 0.022 0.000 0.894 49 R CB 1.078 31.396 30.300 0.030 0.000 1.228 49 R HN 0.234 nan 8.270 nan 0.000 0.460 50 Q N 0.337 120.143 119.800 0.010 0.000 2.205 50 Q HA 0.754 5.079 4.340 -0.024 0.000 0.249 50 Q C -0.227 175.775 176.000 0.003 0.000 0.948 50 Q CA -0.466 55.330 55.803 -0.012 0.000 0.895 50 Q CB 2.184 30.900 28.738 -0.036 0.000 1.249 50 Q HN 0.919 nan 8.270 nan 0.000 0.458 51 G N 0.206 108.982 108.800 -0.040 0.000 2.321 51 G HA2 0.273 4.218 3.960 -0.024 0.000 0.298 51 G HA3 0.273 4.218 3.960 -0.024 0.000 0.298 51 G C -1.816 173.078 174.900 -0.009 0.000 1.385 51 G CA -0.994 44.123 45.100 0.029 0.000 0.856 51 G HN 0.329 nan 8.290 nan 0.000 0.584 52 F N -0.259 119.789 119.950 0.163 0.000 2.378 52 F HA 0.742 5.259 4.527 -0.017 0.000 0.325 52 F C 1.013 177.035 175.800 0.369 0.000 1.097 52 F CA -0.266 57.894 58.000 0.266 0.000 1.079 52 F CB 1.955 41.116 39.000 0.267 0.000 1.240 52 F HN 0.481 nan 8.300 nan 0.000 0.519 53 V N -1.298 118.943 119.914 0.545 0.000 3.114 53 V HA 0.578 4.683 4.120 -0.024 0.000 0.308 53 V C -3.026 172.916 176.094 -0.252 0.000 1.168 53 V CA -3.118 59.292 62.300 0.184 0.000 1.015 53 V CB 1.798 33.661 31.823 0.065 0.000 1.050 53 V HN 0.402 nan 8.190 nan 0.000 0.433 54 P HA 0.268 nan 4.420 nan 0.000 0.265 54 P C 0.821 177.498 177.300 -1.038 0.000 1.222 54 P CA 0.609 62.809 63.100 -1.500 0.000 0.767 54 P CB 1.094 31.559 31.700 -2.057 0.000 0.801 55 A N 5.304 127.483 122.820 -1.069 0.000 1.958 55 A HA -0.254 4.052 4.320 -0.024 0.000 0.221 55 A C 2.090 179.088 177.584 -0.977 0.000 1.178 55 A CA 2.269 53.480 52.037 -1.376 0.000 0.642 55 A CB -1.487 16.462 19.000 -1.751 0.000 0.816 55 A HN 0.512 nan 8.150 nan 0.000 0.453 56 A N -1.972 120.414 122.820 -0.724 0.000 2.121 56 A HA 0.008 4.314 4.320 -0.024 0.000 0.218 56 A C 1.537 179.125 177.584 0.006 0.000 1.154 56 A CA 1.077 52.904 52.037 -0.350 0.000 0.679 56 A CB -0.545 18.288 19.000 -0.278 0.000 0.795 56 A HN 0.577 nan 8.150 nan 0.000 0.458 57 Y N -0.634 119.514 120.300 -0.255 0.000 2.470 57 Y HA 0.323 4.858 4.550 -0.025 0.000 0.284 57 Y C 0.631 176.479 175.900 -0.087 0.000 1.188 57 Y CA -0.719 57.358 58.100 -0.038 0.000 1.269 57 Y CB -0.931 37.498 38.460 -0.052 0.000 1.094 57 Y HN 0.223 nan 8.280 nan 0.000 0.518 58 V N -2.408 117.487 119.914 -0.031 0.000 3.007 58 V HA 0.658 4.764 4.120 -0.024 0.000 0.311 58 V C -0.828 175.262 176.094 -0.007 0.000 1.120 58 V CA -1.563 60.728 62.300 -0.016 0.000 0.980 58 V CB 3.025 34.865 31.823 0.029 0.000 1.033 58 V HN -0.085 nan 8.190 nan 0.000 0.429 59 K N 1.617 122.048 120.400 0.051 0.000 2.324 59 K HA 0.554 4.860 4.320 -0.024 0.000 0.253 59 K C -0.616 176.064 176.600 0.134 0.000 0.932 59 K CA -0.780 55.555 56.287 0.081 0.000 0.799 59 K CB 1.954 34.470 32.500 0.026 0.000 1.154 59 K HN 0.831 nan 8.250 nan 0.000 0.425 60 K N 3.555 124.056 120.400 0.169 0.000 2.322 60 K HA 0.181 4.487 4.320 -0.024 0.000 0.283 60 K C -0.354 176.285 176.600 0.065 0.000 1.042 60 K CA -0.070 56.294 56.287 0.127 0.000 0.958 60 K CB 0.585 33.151 32.500 0.110 0.000 0.984 60 K HN 0.423 nan 8.250 nan 0.000 0.473 61 L N 4.481 125.730 121.223 0.044 0.000 2.504 61 L HA 0.145 4.470 4.340 -0.024 0.000 0.249 61 L C -0.204 176.674 176.870 0.013 0.000 1.120 61 L CA -0.748 54.107 54.840 0.025 0.000 0.997 61 L CB -0.169 41.902 42.059 0.020 0.000 1.349 61 L HN 0.688 nan 8.230 nan 0.000 0.439 62 D N 0.000 120.407 120.400 0.011 0.000 6.856 62 D HA 0.000 4.626 4.640 -0.024 0.000 0.175 62 D CA 0.000 54.001 54.000 0.001 0.000 0.868 62 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 62 D HN 0.000 nan 8.370 nan 0.000 0.683