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 1yl3_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKSKRDMRRS HHALTAPNLT ECPQcHGKKL SHHICPNcGY DATA SEQUENCE YDGRQVLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.051 0.000 1.274 2 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 3 K N 1.316 121.686 120.400 -0.050 0.000 2.021 3 K HA 0.108 4.428 4.320 -0.000 0.000 0.238 3 K C 0.468 177.043 176.600 -0.042 0.000 1.149 3 K CA 0.165 56.446 56.287 -0.009 0.000 1.105 3 K CB -0.133 32.361 32.500 -0.009 0.000 1.246 3 K HN 0.577 nan 8.250 nan 0.000 0.307 4 H N 2.265 121.336 119.070 0.001 0.000 2.393 4 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 4 H C -1.255 174.074 175.328 0.002 0.000 1.043 4 H CA 1.590 57.638 56.048 0.001 0.000 1.205 4 H CB -0.957 28.806 29.762 0.002 0.000 1.411 4 H HN 0.553 nan 8.280 nan 0.000 0.560 5 P HA 0.226 nan 4.420 nan 0.000 0.300 5 P C -1.298 176.029 177.300 0.043 0.000 1.375 5 P CA -0.034 63.108 63.100 0.070 0.000 0.864 5 P CB 1.985 33.722 31.700 0.061 0.000 0.958 6 V N 6.626 126.556 119.914 0.027 0.000 2.444 6 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 6 V C -1.991 174.110 176.094 0.012 0.000 1.022 6 V CA -2.052 60.258 62.300 0.017 0.000 0.850 6 V CB 1.736 33.565 31.823 0.010 0.000 0.992 6 V HN 0.589 nan 8.190 nan 0.000 0.426 7 P HA -0.166 nan 4.420 nan 0.000 0.268 7 P C -1.007 176.297 177.300 0.006 0.000 1.134 7 P CA 0.430 63.535 63.100 0.008 0.000 0.749 7 P CB 0.277 31.980 31.700 0.006 0.000 0.731 8 K N 3.967 124.371 120.400 0.006 0.000 2.540 8 K HA 0.457 4.777 4.320 -0.000 0.000 0.218 8 K C 0.211 176.812 176.600 0.003 0.000 1.017 8 K CA -0.343 55.947 56.287 0.004 0.000 1.029 8 K CB 1.092 33.596 32.500 0.005 0.000 1.348 8 K HN 0.539 nan 8.250 nan 0.000 0.508 9 K N 0.010 120.411 120.400 0.001 0.000 5.165 9 K HA -0.049 4.271 4.320 -0.000 0.000 0.659 9 K C -0.882 175.717 176.600 -0.001 0.000 1.092 9 K CA -0.603 55.684 56.287 0.000 0.000 0.952 9 K CB 0.467 32.967 32.500 0.000 0.000 1.430 9 K HN 0.331 nan 8.250 nan 0.000 0.654 10 K N 0.320 120.719 120.400 -0.002 0.000 2.273 10 K HA 0.393 4.713 4.320 -0.000 0.000 0.240 10 K C -0.698 175.901 176.600 -0.003 0.000 1.056 10 K CA 0.219 56.504 56.287 -0.002 0.000 0.910 10 K CB 0.683 33.181 32.500 -0.003 0.000 1.196 10 K HN 0.475 nan 8.250 nan 0.000 0.509 11 T N 0.393 114.944 114.554 -0.004 0.000 2.888 11 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 11 T C -0.577 174.119 174.700 -0.007 0.000 1.017 11 T CA -0.759 61.338 62.100 -0.005 0.000 1.022 11 T CB 1.518 70.382 68.868 -0.007 0.000 1.013 11 T HN 0.436 nan 8.240 nan 0.000 0.465 12 S N 2.895 118.591 115.700 -0.007 0.000 2.494 12 S HA 0.092 4.562 4.470 -0.000 0.000 0.312 12 S C 1.580 176.174 174.600 -0.010 0.000 1.121 12 S CA -0.593 57.602 58.200 -0.008 0.000 1.068 12 S CB -0.365 62.831 63.200 -0.007 0.000 1.141 12 S HN 0.776 nan 8.310 nan 0.000 0.527 13 K N 3.940 124.334 120.400 -0.010 0.000 2.298 13 K HA -0.353 3.967 4.320 -0.000 0.000 0.206 13 K C 1.756 178.348 176.600 -0.013 0.000 0.807 13 K CA 2.980 59.260 56.287 -0.011 0.000 1.023 13 K CB -1.727 30.767 32.500 -0.009 0.000 1.086 13 K HN 0.759 nan 8.250 nan 0.000 0.566 14 S N 0.959 116.652 115.700 -0.011 0.000 2.548 14 S HA -0.262 4.208 4.470 -0.000 0.000 0.252 14 S C 1.977 176.568 174.600 -0.015 0.000 1.076 14 S CA 2.106 60.298 58.200 -0.012 0.000 1.395 14 S CB -0.808 62.385 63.200 -0.011 0.000 1.230 14 S HN 0.522 nan 8.310 nan 0.000 0.418 15 K N 1.021 121.413 120.400 -0.015 0.000 2.030 15 K HA -0.230 4.090 4.320 -0.000 0.000 0.222 15 K C 2.593 179.181 176.600 -0.020 0.000 1.056 15 K CA 2.044 58.321 56.287 -0.017 0.000 0.957 15 K CB -0.385 32.107 32.500 -0.013 0.000 0.727 15 K HN 0.335 nan 8.250 nan 0.000 0.452 16 R N 0.791 121.280 120.500 -0.019 0.000 2.227 16 R HA -0.277 4.063 4.340 -0.000 0.000 0.246 16 R C 1.983 178.261 176.300 -0.037 0.000 1.119 16 R CA 2.524 58.609 56.100 -0.025 0.000 0.930 16 R CB -0.892 29.395 30.300 -0.022 0.000 0.912 16 R HN 0.388 nan 8.270 nan 0.000 0.435 17 D N -0.089 120.292 120.400 -0.032 0.000 2.106 17 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 17 D C 2.030 178.307 176.300 -0.039 0.000 0.997 17 D CA 1.992 55.970 54.000 -0.037 0.000 0.834 17 D CB -0.191 40.594 40.800 -0.025 0.000 0.956 17 D HN 0.188 nan 8.370 nan 0.000 0.448 18 M N 0.515 120.098 119.600 -0.028 0.000 2.113 18 M HA -0.217 4.263 4.480 -0.000 0.000 0.255 18 M C 2.130 178.417 176.300 -0.022 0.000 1.073 18 M CA 1.488 56.773 55.300 -0.024 0.000 1.091 18 M CB -1.536 31.048 32.600 -0.027 0.000 1.309 18 M HN 0.080 nan 8.290 nan 0.000 0.407 19 R N 0.460 120.943 120.500 -0.028 0.000 2.143 19 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 19 R C 2.483 178.735 176.300 -0.081 0.000 1.126 19 R CA 2.637 58.725 56.100 -0.020 0.000 0.927 19 R CB -0.427 29.854 30.300 -0.032 0.000 0.860 19 R HN 0.361 nan 8.270 nan 0.000 0.433 20 R N 0.399 120.796 120.500 -0.172 0.000 2.133 20 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 20 R C 2.461 178.625 176.300 -0.227 0.000 1.151 20 R CA 2.121 58.008 56.100 -0.354 0.000 0.971 20 R CB -0.315 29.868 30.300 -0.195 0.000 0.866 20 R HN 0.560 nan 8.270 nan 0.000 0.447 21 S N -0.492 115.188 115.700 -0.032 0.000 2.404 21 S HA -0.352 4.118 4.470 -0.000 0.000 0.230 21 S C 1.742 176.483 174.600 0.234 0.000 1.046 21 S CA 1.952 60.195 58.200 0.072 0.000 1.135 21 S CB -1.169 62.053 63.200 0.037 0.000 1.056 21 S HN 0.641 nan 8.310 nan 0.000 0.426 22 H N 1.191 120.363 119.070 0.169 0.000 2.478 22 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 22 H C -0.007 175.447 175.328 0.210 0.000 1.125 22 H CA 1.198 57.362 56.048 0.193 0.000 1.225 22 H CB -0.304 29.561 29.762 0.172 0.000 1.360 22 H HN 0.580 nan 8.280 nan 0.000 0.519 23 H N -0.197 118.932 119.070 0.099 0.000 3.289 23 H HA 0.286 4.842 4.556 -0.000 0.000 0.248 23 H C -0.341 174.999 175.328 0.020 0.000 1.175 23 H CA 0.339 56.404 56.048 0.029 0.000 1.496 23 H CB -0.031 29.746 29.762 0.025 0.000 1.571 23 H HN 0.287 nan 8.280 nan 0.000 0.495 24 A N 4.862 127.715 122.820 0.056 0.000 2.303 24 A HA 0.418 4.738 4.320 -0.000 0.000 0.320 24 A C -0.102 177.492 177.584 0.017 0.000 1.192 24 A CA -0.806 51.256 52.037 0.042 0.000 0.821 24 A CB 0.808 19.828 19.000 0.033 0.000 1.188 24 A HN 0.621 nan 8.150 nan 0.000 0.492 25 L N 2.316 123.554 121.223 0.025 0.000 2.426 25 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 25 L C 0.501 177.376 176.870 0.008 0.000 1.169 25 L CA 0.253 55.102 54.840 0.014 0.000 0.836 25 L CB 1.304 43.373 42.059 0.018 0.000 1.112 25 L HN 0.897 nan 8.230 nan 0.000 0.465 26 T N 0.300 114.855 114.554 0.001 0.000 3.089 26 T HA 0.529 4.879 4.350 -0.000 0.000 0.340 26 T C -0.164 174.536 174.700 0.000 0.000 1.008 26 T CA -0.739 61.362 62.100 0.001 0.000 1.096 26 T CB 1.170 70.035 68.868 -0.004 0.000 1.024 26 T HN 0.700 nan 8.240 nan 0.000 0.477 27 A N 5.672 128.493 122.820 0.003 0.000 2.603 27 A HA 0.438 4.758 4.320 -0.000 0.000 0.235 27 A C -1.262 176.323 177.584 0.003 0.000 1.035 27 A CA -0.738 51.301 52.037 0.003 0.000 0.755 27 A CB -0.606 18.397 19.000 0.005 0.000 0.954 27 A HN 0.790 nan 8.150 nan 0.000 0.511 28 P HA -0.058 nan 4.420 nan 0.000 0.258 28 P C 0.449 177.756 177.300 0.012 0.000 1.172 28 P CA -0.074 63.027 63.100 0.002 0.000 0.762 28 P CB 0.306 32.005 31.700 -0.002 0.000 0.764 29 N N 2.484 121.193 118.700 0.016 0.000 2.251 29 N HA -0.195 4.545 4.740 -0.000 0.000 0.196 29 N C 0.986 176.518 175.510 0.036 0.000 0.993 29 N CA 0.694 53.760 53.050 0.027 0.000 0.896 29 N CB -0.628 37.882 38.487 0.038 0.000 0.994 29 N HN 0.518 nan 8.380 nan 0.000 0.452 30 L N -0.493 120.755 121.223 0.041 0.000 3.975 30 L HA -0.276 4.064 4.340 -0.000 0.000 0.529 30 L C 0.536 177.431 176.870 0.041 0.000 1.036 30 L CA 0.910 55.775 54.840 0.043 0.000 0.760 30 L CB -0.581 41.493 42.059 0.026 0.000 0.248 30 L HN 0.290 nan 8.230 nan 0.000 0.994 31 T N 1.284 115.861 114.554 0.039 0.000 2.900 31 T HA 0.422 4.772 4.350 -0.000 0.000 0.303 31 T C -0.576 174.131 174.700 0.011 0.000 1.142 31 T CA -0.790 61.324 62.100 0.022 0.000 1.007 31 T CB 1.640 70.518 68.868 0.016 0.000 1.156 31 T HN 0.593 nan 8.240 nan 0.000 0.490 32 E N 1.452 121.654 120.200 0.003 0.000 2.390 32 E HA 0.303 4.653 4.350 -0.000 0.000 0.261 32 E C 0.755 177.356 176.600 0.001 0.000 1.076 32 E CA -0.520 55.881 56.400 0.002 0.000 0.905 32 E CB 0.479 30.176 29.700 -0.005 0.000 0.984 32 E HN 0.725 nan 8.360 nan 0.000 0.427 33 C N 3.222 122.528 119.300 0.010 0.000 2.918 33 C HA -0.133 4.327 4.460 -0.000 0.000 0.325 33 C C -0.393 174.596 174.990 -0.002 0.000 1.281 33 C CA -0.292 58.725 59.018 -0.001 0.000 1.539 33 C CB -0.645 27.110 27.740 0.025 0.000 2.095 33 C HN 0.816 nan 8.230 nan 0.000 0.616 34 P HA 0.033 nan 4.420 nan 0.000 0.219 34 P C 0.422 177.746 177.300 0.040 0.000 1.129 34 P CA 1.395 64.491 63.100 -0.007 0.000 0.910 34 P CB 0.323 31.999 31.700 -0.039 0.000 0.853 35 Q N -1.895 117.885 119.800 -0.032 0.000 1.656 35 Q HA 0.097 4.437 4.340 -0.000 0.000 0.159 35 Q C 0.361 176.012 176.000 -0.582 0.000 0.744 35 Q CA 0.104 55.800 55.803 -0.179 0.000 0.767 35 Q CB -0.150 28.469 28.738 -0.199 0.000 1.205 35 Q HN 0.068 nan 8.270 nan 0.000 0.368 36 c N 1.679 120.087 118.600 -0.320 0.000 2.551 36 c HA 0.230 4.800 4.570 -0.000 0.000 0.284 36 c C 0.365 174.353 174.090 -0.170 0.000 1.329 36 c CA 0.001 56.143 56.329 -0.311 0.000 1.683 36 c CB -2.386 40.000 42.510 -0.206 0.000 1.730 36 c HN 0.480 nan 8.230 nan 0.000 0.591 37 H N 0.770 119.791 119.070 -0.081 0.000 2.119 37 H HA 0.003 4.559 4.556 -0.000 0.000 0.293 37 H C 0.812 176.113 175.328 -0.046 0.000 0.787 37 H CA 0.520 56.534 56.048 -0.057 0.000 0.969 37 H CB -0.867 28.864 29.762 -0.051 0.000 1.521 37 H HN 0.778 nan 8.280 nan 0.000 0.270 38 G N 1.487 110.332 108.800 0.074 0.000 2.441 38 G HA2 0.386 4.346 3.960 -0.000 0.000 0.294 38 G HA3 0.386 4.346 3.960 -0.000 0.000 0.294 38 G C -1.430 173.482 174.900 0.019 0.000 1.393 38 G CA -1.234 43.885 45.100 0.032 0.000 0.796 38 G HN 0.255 nan 8.290 nan 0.000 0.494 39 K N 0.451 120.858 120.400 0.011 0.000 2.118 39 K HA 0.608 4.928 4.320 -0.000 0.000 0.267 39 K C -0.438 176.168 176.600 0.009 0.000 0.991 39 K CA -0.448 55.844 56.287 0.009 0.000 0.916 39 K CB 1.836 34.340 32.500 0.008 0.000 1.041 39 K HN 0.381 nan 8.250 nan 0.000 0.455 40 K N 1.524 121.932 120.400 0.012 0.000 2.509 40 K HA 0.350 4.670 4.320 -0.000 0.000 0.266 40 K C -0.656 175.969 176.600 0.042 0.000 0.987 40 K CA -0.927 55.372 56.287 0.019 0.000 0.868 40 K CB 1.560 34.062 32.500 0.005 0.000 1.421 40 K HN 0.333 nan 8.250 nan 0.000 0.444 41 L N 2.760 124.015 121.223 0.054 0.000 2.623 41 L HA -0.004 4.336 4.340 -0.000 0.000 0.281 41 L C 0.524 177.484 176.870 0.149 0.000 1.150 41 L CA -0.029 54.852 54.840 0.068 0.000 0.965 41 L CB -0.296 41.782 42.059 0.033 0.000 1.303 41 L HN 0.703 nan 8.230 nan 0.000 0.467 42 S N 3.243 119.045 115.700 0.169 0.000 3.805 42 S HA -0.252 4.218 4.470 -0.000 0.000 0.456 42 S C 0.705 175.665 174.600 0.601 0.000 1.125 42 S CA 0.696 59.087 58.200 0.317 0.000 0.905 42 S CB -0.234 63.206 63.200 0.400 0.000 0.653 42 S HN 0.919 nan 8.310 nan 0.000 0.483 43 H N 0.217 119.391 119.070 0.173 0.000 3.628 43 H HA -0.111 4.445 4.556 -0.000 0.000 0.173 43 H C -0.295 175.203 175.328 0.284 0.000 0.941 43 H CA 1.811 58.027 56.048 0.280 0.000 1.224 43 H CB -2.106 27.898 29.762 0.404 0.000 0.992 43 H HN 0.954 nan 8.280 nan 0.000 0.383 44 H N -0.981 118.153 119.070 0.107 0.000 2.894 44 H HA 0.504 5.060 4.556 -0.000 0.000 0.367 44 H C 0.190 175.406 175.328 -0.186 0.000 1.144 44 H CA -0.646 55.448 56.048 0.076 0.000 1.180 44 H CB 0.728 30.619 29.762 0.215 0.000 1.758 44 H HN 0.092 nan 8.280 nan 0.000 0.541 45 I N -0.343 120.175 120.570 -0.088 0.000 3.366 45 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 45 I C 0.356 176.510 176.117 0.061 0.000 1.290 45 I CA -0.158 61.133 61.300 -0.015 0.000 1.353 45 I CB -0.502 37.655 38.000 0.260 0.000 1.343 45 I HN 0.502 nan 8.210 nan 0.000 0.607 46 C N 1.304 120.625 119.300 0.035 0.000 3.275 46 C HA 0.411 4.871 4.460 -0.000 0.000 0.340 46 C C -2.572 172.431 174.990 0.022 0.000 1.366 46 C CA -0.542 58.497 59.018 0.035 0.000 1.227 46 C CB 2.421 30.170 27.740 0.015 0.000 1.512 46 C HN 0.800 nan 8.230 nan 0.000 0.461 47 P HA 0.171 nan 4.420 nan 0.000 0.235 47 P C -0.294 177.004 177.300 -0.003 0.000 1.765 47 P CA 0.986 64.092 63.100 0.011 0.000 1.034 47 P CB -0.145 31.562 31.700 0.013 0.000 1.984 48 N N -1.290 117.401 118.700 -0.015 0.000 2.425 48 N HA -0.002 4.738 4.740 -0.000 0.000 0.317 48 N C 0.557 176.027 175.510 -0.067 0.000 0.662 48 N CA 0.090 53.116 53.050 -0.039 0.000 0.791 48 N CB -0.208 38.257 38.487 -0.036 0.000 2.252 48 N HN 0.221 nan 8.380 nan 0.000 1.331 49 c N -0.145 118.425 118.600 -0.051 0.000 1.735 49 c HA 0.761 5.331 4.570 -0.000 0.000 0.301 49 c C 1.851 175.955 174.090 0.023 0.000 3.001 49 c CA 1.036 57.331 56.329 -0.056 0.000 1.848 49 c CB 0.632 43.105 42.510 -0.061 0.000 2.299 49 c HN 0.798 nan 8.230 nan 0.000 0.308 50 G N -2.356 106.509 108.800 0.108 0.000 3.743 50 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 50 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 50 G C 0.119 175.210 174.900 0.319 0.000 0.914 50 G CA -0.137 45.079 45.100 0.193 0.000 0.851 50 G HN 0.450 nan 8.290 nan 0.000 0.573 51 Y N -0.804 119.514 120.300 0.029 0.000 3.008 51 Y HA 0.508 5.058 4.550 -0.000 0.000 0.517 51 Y C 2.028 178.039 175.900 0.185 0.000 1.491 51 Y CA 1.011 59.144 58.100 0.056 0.000 2.184 51 Y CB -0.383 38.072 38.460 -0.008 0.000 1.777 51 Y HN 0.240 nan 8.280 nan 0.000 0.670 52 Y N -3.552 116.840 120.300 0.153 0.000 2.637 52 Y HA -0.238 4.312 4.550 -0.000 0.000 0.466 52 Y C 0.788 176.689 175.900 0.003 0.000 1.450 52 Y CA 0.657 58.780 58.100 0.037 0.000 2.130 52 Y CB -0.541 37.903 38.460 -0.025 0.000 1.131 52 Y HN 0.474 nan 8.280 nan 0.000 0.524 53 D N -1.220 119.246 120.400 0.110 0.000 2.821 53 D HA 0.201 4.841 4.640 -0.000 0.000 0.582 53 D C 0.259 176.458 176.300 -0.168 0.000 0.803 53 D CA 0.878 54.853 54.000 -0.042 0.000 1.108 53 D CB 0.207 41.005 40.800 -0.004 0.000 1.591 53 D HN 0.372 nan 8.370 nan 0.000 0.316 54 G N 0.363 109.075 108.800 -0.146 0.000 2.638 54 G HA2 0.440 4.400 3.960 -0.000 0.000 0.302 54 G HA3 0.440 4.400 3.960 -0.000 0.000 0.302 54 G C -0.381 174.424 174.900 -0.159 0.000 1.365 54 G CA -0.593 44.404 45.100 -0.173 0.000 0.987 54 G HN -0.141 nan 8.290 nan 0.000 0.495 55 R N 1.334 121.725 120.500 -0.181 0.000 4.576 55 R HA 0.075 4.415 4.340 -0.000 0.000 0.185 55 R C -0.224 176.096 176.300 0.034 0.000 1.837 55 R CA 0.197 56.272 56.100 -0.042 0.000 1.520 55 R CB -0.103 30.183 30.300 -0.024 0.000 1.403 55 R HN 0.515 nan 8.270 nan 0.000 0.831 56 Q N 0.806 120.643 119.800 0.061 0.000 2.348 56 Q HA 0.490 4.830 4.340 -0.000 0.000 0.265 56 Q C -0.799 175.261 176.000 0.100 0.000 0.998 56 Q CA -0.477 55.362 55.803 0.059 0.000 0.831 56 Q CB 2.307 31.063 28.738 0.030 0.000 1.251 56 Q HN 0.070 nan 8.270 nan 0.000 0.456 57 V N 1.473 121.436 119.914 0.082 0.000 2.960 57 V HA 0.130 4.250 4.120 -0.000 0.000 0.289 57 V C -1.464 174.668 176.094 0.063 0.000 1.989 57 V CA -0.676 61.674 62.300 0.083 0.000 0.901 57 V CB 0.894 32.782 31.823 0.107 0.000 1.244 57 V HN 0.687 nan 8.190 nan 0.000 0.393 58 L N -0.826 120.429 121.223 0.053 0.000 2.671 58 L HA 1.012 5.352 4.340 -0.000 0.000 0.247 58 L C -0.416 176.472 176.870 0.030 0.000 1.042 58 L CA -0.109 54.754 54.840 0.039 0.000 1.109 58 L CB 1.644 43.721 42.059 0.031 0.000 1.594 58 L HN 1.401 nan 8.230 nan 0.000 0.377 59 A N 0.000 122.833 122.820 0.021 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.045 52.037 0.013 0.000 0.836 59 A CB 0.000 19.004 19.000 0.007 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486