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 2zjq_1_Z 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 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 K N 1.277 121.676 120.400 -0.002 0.000 2.862 3 K HA 0.332 4.652 4.320 -0.000 0.000 0.229 3 K C 0.767 177.422 176.600 0.090 0.000 1.107 3 K CA -0.082 56.228 56.287 0.038 0.000 1.222 3 K CB -0.578 31.938 32.500 0.027 0.000 1.067 3 K HN 0.573 nan 8.250 nan 0.000 0.464 4 H N 0.860 119.932 119.070 0.002 0.000 1.455 4 H HA -0.225 4.331 4.556 -0.000 0.000 0.090 4 H C -1.432 173.897 175.328 0.003 0.000 1.011 4 H CA 1.523 57.573 56.048 0.002 0.000 1.901 4 H CB -1.684 28.079 29.762 0.002 0.000 2.257 4 H HN 0.137 nan 8.280 nan 0.000 0.961 5 P HA 0.160 nan 4.420 nan 0.000 0.265 5 P C -0.908 176.425 177.300 0.055 0.000 1.193 5 P CA 0.543 63.682 63.100 0.066 0.000 0.765 5 P CB 0.736 32.443 31.700 0.011 0.000 0.823 6 V N 3.937 123.876 119.914 0.042 0.000 3.178 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 6 V C -2.248 173.860 176.094 0.023 0.000 1.262 6 V CA -1.524 60.795 62.300 0.031 0.000 1.030 6 V CB 2.308 34.150 31.823 0.032 0.000 1.074 6 V HN 0.614 nan 8.190 nan 0.000 0.438 7 P HA 0.329 nan 4.420 nan 0.000 0.271 7 P C -0.433 176.875 177.300 0.013 0.000 1.216 7 P CA -0.372 62.736 63.100 0.015 0.000 0.776 7 P CB 0.896 32.605 31.700 0.014 0.000 0.881 8 K N 1.412 121.819 120.400 0.012 0.000 2.444 8 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 8 K C 0.220 176.825 176.600 0.008 0.000 1.024 8 K CA 0.324 56.617 56.287 0.010 0.000 1.077 8 K CB 0.138 32.644 32.500 0.009 0.000 0.833 8 K HN 0.419 nan 8.250 nan 0.000 0.517 9 K N -0.368 120.036 120.400 0.008 0.000 2.870 9 K HA 0.086 4.406 4.320 -0.000 0.000 0.290 9 K C -1.051 175.553 176.600 0.007 0.000 1.070 9 K CA -0.615 55.676 56.287 0.007 0.000 0.843 9 K CB 0.922 33.425 32.500 0.005 0.000 1.475 9 K HN -0.089 nan 8.250 nan 0.000 0.359 10 K N 1.280 121.684 120.400 0.006 0.000 2.270 10 K HA 0.246 4.566 4.320 -0.000 0.000 0.276 10 K C -0.273 176.330 176.600 0.004 0.000 1.023 10 K CA 0.037 56.327 56.287 0.005 0.000 0.955 10 K CB 0.585 33.087 32.500 0.004 0.000 0.975 10 K HN 0.641 nan 8.250 nan 0.000 0.471 11 T N 0.549 115.106 114.554 0.005 0.000 2.845 11 T HA 0.208 4.558 4.350 -0.000 0.000 0.288 11 T C -0.042 174.658 174.700 0.000 0.000 0.980 11 T CA -0.861 61.241 62.100 0.003 0.000 1.071 11 T CB 1.165 70.036 68.868 0.004 0.000 0.941 11 T HN 0.521 nan 8.240 nan 0.000 0.487 12 S N 2.378 118.077 115.700 -0.002 0.000 2.550 12 S HA -0.002 4.468 4.470 -0.000 0.000 0.285 12 S C 1.366 175.962 174.600 -0.006 0.000 1.326 12 S CA -0.567 57.631 58.200 -0.004 0.000 1.037 12 S CB 0.282 63.479 63.200 -0.006 0.000 0.838 12 S HN 0.805 nan 8.310 nan 0.000 0.519 13 K N 1.307 121.703 120.400 -0.007 0.000 2.283 13 K HA -0.078 4.241 4.320 -0.000 0.000 0.202 13 K C 2.348 178.939 176.600 -0.015 0.000 1.048 13 K CA 0.995 57.277 56.287 -0.009 0.000 0.948 13 K CB -0.181 32.314 32.500 -0.008 0.000 0.742 13 K HN 0.493 nan 8.250 nan 0.000 0.458 14 S N 1.864 117.555 115.700 -0.015 0.000 2.336 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.214 14 S C 2.091 176.676 174.600 -0.024 0.000 1.032 14 S CA 1.556 59.745 58.200 -0.019 0.000 1.001 14 S CB -0.114 63.077 63.200 -0.016 0.000 0.953 14 S HN 0.162 nan 8.310 nan 0.000 0.430 15 K N 1.659 122.048 120.400 -0.018 0.000 2.063 15 K HA -0.004 4.316 4.320 -0.000 0.000 0.208 15 K C 2.362 178.949 176.600 -0.021 0.000 1.048 15 K CA 1.385 57.661 56.287 -0.018 0.000 0.928 15 K CB -0.558 31.936 32.500 -0.009 0.000 0.713 15 K HN 0.319 nan 8.250 nan 0.000 0.442 16 R N 0.261 120.751 120.500 -0.017 0.000 2.249 16 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 16 R C 0.340 176.617 176.300 -0.039 0.000 1.121 16 R CA 1.830 57.920 56.100 -0.017 0.000 0.997 16 R CB -0.182 30.113 30.300 -0.008 0.000 0.867 16 R HN 0.335 nan 8.270 nan 0.000 0.465 17 D N -0.434 119.938 120.400 -0.047 0.000 2.338 17 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 17 D C 2.021 178.266 176.300 -0.092 0.000 0.967 17 D CA 0.289 54.246 54.000 -0.072 0.000 0.896 17 D CB -0.108 40.657 40.800 -0.058 0.000 1.028 17 D HN 0.062 nan 8.370 nan 0.000 0.493 18 M N 1.056 120.615 119.600 -0.068 0.000 2.128 18 M HA -0.239 4.241 4.480 -0.000 0.000 0.253 18 M C 2.176 178.420 176.300 -0.094 0.000 1.079 18 M CA 1.366 56.623 55.300 -0.072 0.000 1.082 18 M CB -0.831 31.745 32.600 -0.041 0.000 1.335 18 M HN 0.058 nan 8.290 nan 0.000 0.401 19 R N 0.858 121.311 120.500 -0.077 0.000 2.107 19 R HA -0.124 4.216 4.340 -0.000 0.000 0.223 19 R C 2.028 178.217 176.300 -0.185 0.000 1.138 19 R CA 1.813 57.870 56.100 -0.072 0.000 0.900 19 R CB -0.394 29.886 30.300 -0.033 0.000 0.814 19 R HN 0.274 nan 8.270 nan 0.000 0.437 20 R N 1.076 121.391 120.500 -0.309 0.000 2.480 20 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 20 R C 1.677 177.712 176.300 -0.442 0.000 1.201 20 R CA 1.098 56.828 56.100 -0.617 0.000 1.088 20 R CB -0.715 29.336 30.300 -0.414 0.000 0.829 20 R HN 0.432 nan 8.270 nan 0.000 0.498 21 S N 0.226 115.715 115.700 -0.352 0.000 2.894 21 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 21 S C 0.520 174.849 174.600 -0.451 0.000 0.971 21 S CA 0.299 58.276 58.200 -0.372 0.000 1.005 21 S CB -0.081 62.875 63.200 -0.406 0.000 0.799 21 S HN 0.409 nan 8.310 nan 0.000 0.527 22 H N -0.626 118.398 119.070 -0.077 0.000 3.480 22 H HA 0.218 4.774 4.556 -0.000 0.000 0.257 22 H C 0.183 175.619 175.328 0.181 0.000 1.196 22 H CA -0.197 55.880 56.048 0.049 0.000 1.100 22 H CB -0.123 29.687 29.762 0.081 0.000 1.683 22 H HN 0.702 nan 8.280 nan 0.000 0.702 23 H N 0.002 119.132 119.070 0.100 0.000 2.529 23 H HA 0.384 4.940 4.556 -0.000 0.000 0.277 23 H C 0.894 176.247 175.328 0.042 0.000 1.004 23 H CA -0.109 55.976 56.048 0.062 0.000 1.167 23 H CB 0.917 30.704 29.762 0.041 0.000 1.445 23 H HN 0.121 nan 8.280 nan 0.000 0.554 24 A N 1.868 124.777 122.820 0.149 0.000 2.476 24 A HA 0.105 4.425 4.320 -0.000 0.000 0.275 24 A C 0.153 177.781 177.584 0.074 0.000 1.133 24 A CA -0.374 51.714 52.037 0.085 0.000 0.797 24 A CB -0.361 18.671 19.000 0.053 0.000 1.081 24 A HN 0.176 nan 8.150 nan 0.000 0.510 25 L N 2.344 123.602 121.223 0.058 0.000 2.489 25 L HA 0.128 4.468 4.340 -0.000 0.000 0.285 25 L C 1.352 178.244 176.870 0.036 0.000 1.259 25 L CA 1.370 56.235 54.840 0.042 0.000 0.828 25 L CB 0.141 42.218 42.059 0.031 0.000 1.094 25 L HN 0.799 nan 8.230 nan 0.000 0.524 26 T N -0.241 114.331 114.554 0.029 0.000 2.791 26 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 26 T C -0.177 174.535 174.700 0.019 0.000 0.999 26 T CA -0.781 61.334 62.100 0.026 0.000 0.952 26 T CB 1.157 70.041 68.868 0.025 0.000 0.938 26 T HN 0.766 nan 8.240 nan 0.000 0.444 27 A N 4.996 127.826 122.820 0.017 0.000 2.492 27 A HA 0.562 4.882 4.320 -0.000 0.000 0.254 27 A C -1.621 175.969 177.584 0.010 0.000 1.091 27 A CA -1.115 50.929 52.037 0.012 0.000 0.768 27 A CB -0.914 18.092 19.000 0.011 0.000 1.028 27 A HN 0.733 nan 8.150 nan 0.000 0.498 28 P HA -0.065 nan 4.420 nan 0.000 0.269 28 P C -0.151 177.150 177.300 0.001 0.000 1.200 28 P CA 0.195 63.295 63.100 -0.000 0.000 0.779 28 P CB 0.291 31.984 31.700 -0.011 0.000 0.841 29 N N 1.083 119.784 118.700 0.002 0.000 3.105 29 N HA 0.176 4.916 4.740 -0.000 0.000 0.256 29 N C -0.459 175.051 175.510 -0.000 0.000 1.174 29 N CA -0.326 52.728 53.050 0.008 0.000 1.030 29 N CB -0.096 38.404 38.487 0.021 0.000 1.305 29 N HN 0.283 nan 8.380 nan 0.000 0.509 30 L N 1.474 122.693 121.223 -0.005 0.000 2.456 30 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 30 L C 0.569 177.440 176.870 0.001 0.000 1.189 30 L CA 0.425 55.259 54.840 -0.009 0.000 0.846 30 L CB 0.892 42.947 42.059 -0.008 0.000 1.111 30 L HN 0.305 nan 8.230 nan 0.000 0.475 31 T N 1.494 116.049 114.554 0.003 0.000 2.907 31 T HA 0.235 4.585 4.350 -0.000 0.000 0.292 31 T C -0.670 174.042 174.700 0.020 0.000 1.043 31 T CA -0.605 61.503 62.100 0.013 0.000 1.003 31 T CB 1.947 70.825 68.868 0.015 0.000 1.084 31 T HN 0.456 nan 8.240 nan 0.000 0.483 32 E N 0.964 121.181 120.200 0.029 0.000 2.194 32 E HA 0.315 4.665 4.350 -0.000 0.000 0.284 32 E C 0.029 176.666 176.600 0.062 0.000 1.035 32 E CA -0.388 56.040 56.400 0.048 0.000 0.836 32 E CB 0.432 30.165 29.700 0.054 0.000 1.070 32 E HN 0.667 nan 8.360 nan 0.000 0.401 33 C N 6.529 125.862 119.300 0.055 0.000 2.641 33 C HA 0.050 4.510 4.460 -0.000 0.000 0.412 33 C C -1.281 173.715 174.990 0.011 0.000 1.312 33 C CA -1.194 57.841 59.018 0.028 0.000 1.838 33 C CB 0.159 27.902 27.740 0.005 0.000 2.682 33 C HN 0.764 nan 8.230 nan 0.000 0.627 34 P HA -0.039 nan 4.420 nan 0.000 0.222 34 P C 0.832 177.921 177.300 -0.353 0.000 1.153 34 P CA 1.274 64.314 63.100 -0.101 0.000 0.798 34 P CB 0.129 31.791 31.700 -0.063 0.000 0.796 35 Q N -1.072 118.508 119.800 -0.366 0.000 2.263 35 Q HA 0.019 4.359 4.340 -0.000 0.000 0.218 35 Q C 2.247 177.941 176.000 -0.510 0.000 0.992 35 Q CA 0.645 56.152 55.803 -0.494 0.000 0.844 35 Q CB -1.743 26.683 28.738 -0.520 0.000 1.126 35 Q HN 0.132 nan 8.270 nan 0.000 0.547 36 C N 1.946 121.061 119.300 -0.308 0.000 2.380 36 C HA -0.173 4.287 4.460 -0.000 0.000 0.302 36 C C 0.903 175.877 174.990 -0.027 0.000 1.361 36 C CA 0.956 59.882 59.018 -0.153 0.000 1.819 36 C CB -1.803 25.885 27.740 -0.087 0.000 1.868 36 C HN 0.533 nan 8.230 nan 0.000 0.547 37 H N -1.306 117.733 119.070 -0.052 0.000 3.284 37 H HA -0.180 4.376 4.556 -0.000 0.000 0.257 37 H C 0.969 176.284 175.328 -0.022 0.000 1.091 37 H CA 1.465 57.493 56.048 -0.034 0.000 1.190 37 H CB -1.862 27.880 29.762 -0.034 0.000 1.268 37 H HN 0.747 nan 8.280 nan 0.000 0.322 38 G N 0.757 109.603 108.800 0.078 0.000 2.476 38 G HA2 0.365 4.325 3.960 -0.000 0.000 0.269 38 G HA3 0.365 4.325 3.960 -0.000 0.000 0.269 38 G C -0.015 174.908 174.900 0.039 0.000 1.195 38 G CA -0.661 44.467 45.100 0.047 0.000 0.843 38 G HN 0.127 nan 8.290 nan 0.000 0.545 39 K N 0.713 121.129 120.400 0.027 0.000 2.368 39 K HA 0.227 4.547 4.320 -0.000 0.000 0.282 39 K C 0.481 177.088 176.600 0.012 0.000 1.035 39 K CA 0.120 56.418 56.287 0.019 0.000 0.973 39 K CB 0.917 33.423 32.500 0.011 0.000 0.957 39 K HN 0.700 nan 8.250 nan 0.000 0.474 40 K N 1.386 121.792 120.400 0.010 0.000 2.331 40 K HA 0.474 4.794 4.320 -0.000 0.000 0.238 40 K C -1.164 175.414 176.600 -0.037 0.000 1.058 40 K CA -1.017 55.269 56.287 -0.002 0.000 0.871 40 K CB 0.748 33.266 32.500 0.030 0.000 1.292 40 K HN 0.160 nan 8.250 nan 0.000 0.470 41 L N 1.979 123.142 121.223 -0.099 0.000 2.264 41 L HA 0.258 4.598 4.340 -0.000 0.000 0.287 41 L C -0.350 176.423 176.870 -0.162 0.000 1.039 41 L CA 0.271 54.979 54.840 -0.219 0.000 0.829 41 L CB 1.071 42.842 42.059 -0.480 0.000 1.211 41 L HN 0.849 nan 8.230 nan 0.000 0.427 42 S N 5.288 120.974 115.700 -0.023 0.000 2.810 42 S HA -0.098 4.372 4.470 -0.000 0.000 0.329 42 S C 0.949 175.734 174.600 0.308 0.000 1.231 42 S CA 1.176 59.429 58.200 0.088 0.000 1.042 42 S CB -0.266 63.008 63.200 0.124 0.000 0.756 42 S HN 0.878 nan 8.310 nan 0.000 0.504 43 H N 1.609 120.852 119.070 0.290 0.000 4.059 43 H HA -0.125 4.431 4.556 -0.000 0.000 0.139 43 H C 0.231 175.712 175.328 0.254 0.000 0.756 43 H CA 1.576 57.829 56.048 0.341 0.000 1.257 43 H CB -1.724 28.200 29.762 0.269 0.000 0.775 43 H HN 0.936 nan 8.280 nan 0.000 0.511 44 H N 0.054 119.136 119.070 0.019 0.000 2.748 44 H HA 0.530 5.086 4.556 -0.000 0.000 0.315 44 H C 0.714 175.913 175.328 -0.214 0.000 1.429 44 H CA -1.004 54.951 56.048 -0.154 0.000 1.444 44 H CB 1.661 31.389 29.762 -0.057 0.000 1.827 44 H HN -0.096 nan 8.280 nan 0.000 0.754 45 I N 1.258 121.787 120.570 -0.069 0.000 2.519 45 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 45 I C 0.579 176.737 176.117 0.068 0.000 1.047 45 I CA -0.248 61.038 61.300 -0.023 0.000 1.381 45 I CB 0.736 38.712 38.000 -0.040 0.000 1.417 45 I HN 0.481 nan 8.210 nan 0.000 0.540 46 C N 9.678 129.049 119.300 0.118 0.000 2.624 46 C HA 0.187 4.647 4.460 -0.000 0.000 0.397 46 C C -0.399 174.635 174.990 0.074 0.000 1.331 46 C CA -1.386 57.687 59.018 0.092 0.000 1.716 46 C CB -0.227 27.576 27.740 0.104 0.000 2.452 46 C HN 0.670 nan 8.230 nan 0.000 0.586 47 P HA -0.124 nan 4.420 nan 0.000 0.221 47 P C 0.953 178.278 177.300 0.042 0.000 1.145 47 P CA 1.553 64.677 63.100 0.040 0.000 0.795 47 P CB 0.130 31.845 31.700 0.026 0.000 0.775 48 N N 0.055 118.781 118.700 0.044 0.000 2.182 48 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 48 N C 2.067 177.609 175.510 0.053 0.000 1.036 48 N CA 1.701 54.774 53.050 0.038 0.000 0.850 48 N CB -0.790 37.713 38.487 0.025 0.000 1.010 48 N HN 0.319 nan 8.380 nan 0.000 0.432 49 C N -1.289 118.051 119.300 0.067 0.000 2.485 49 C HA 0.482 4.942 4.460 -0.000 0.000 0.278 49 C C 1.641 176.772 174.990 0.233 0.000 1.356 49 C CA 0.219 59.301 59.018 0.107 0.000 1.747 49 C CB -0.551 27.191 27.740 0.005 0.000 2.001 49 C HN 0.548 nan 8.230 nan 0.000 0.501 50 G N -1.042 107.881 108.800 0.205 0.000 2.141 50 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 50 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.231 50 G C -0.322 174.687 174.900 0.182 0.000 0.984 50 G CA 0.174 45.372 45.100 0.163 0.000 0.660 50 G HN 0.544 nan 8.290 nan 0.000 0.525 51 Y N -1.283 119.052 120.300 0.058 0.000 2.392 51 Y HA 0.686 5.236 4.550 -0.000 0.000 0.323 51 Y C 0.401 176.414 175.900 0.188 0.000 1.291 51 Y CA -1.004 57.146 58.100 0.084 0.000 1.345 51 Y CB 1.134 39.618 38.460 0.039 0.000 1.320 51 Y HN 0.235 nan 8.280 nan 0.000 0.518 52 Y N 1.759 122.116 120.300 0.094 0.000 2.955 52 Y HA 0.151 4.701 4.550 -0.000 0.000 0.240 52 Y C -0.447 175.472 175.900 0.032 0.000 0.924 52 Y CA -0.898 57.234 58.100 0.055 0.000 1.175 52 Y CB -0.457 38.016 38.460 0.022 0.000 1.154 52 Y HN 0.793 nan 8.280 nan 0.000 0.554 53 D N -1.049 119.339 120.400 -0.021 0.000 2.001 53 D HA -0.129 4.511 4.640 -0.000 0.000 0.175 53 D C 0.660 176.983 176.300 0.039 0.000 1.313 53 D CA 1.714 55.692 54.000 -0.036 0.000 1.259 53 D CB -1.085 39.624 40.800 -0.151 0.000 1.284 53 D HN 0.667 nan 8.370 nan 0.000 0.549 54 G N -0.415 108.346 108.800 -0.064 0.000 2.975 54 G HA2 0.635 4.595 3.960 -0.000 0.000 0.291 54 G HA3 0.635 4.595 3.960 -0.000 0.000 0.291 54 G C -1.355 173.035 174.900 -0.850 0.000 1.334 54 G CA -0.547 44.377 45.100 -0.294 0.000 0.843 54 G HN 0.159 nan 8.290 nan 0.000 0.548 55 R N -0.079 119.832 120.500 -0.982 0.000 2.265 55 R HA 0.491 4.831 4.340 -0.000 0.000 0.328 55 R C 0.448 176.555 176.300 -0.321 0.000 0.969 55 R CA -0.279 55.281 56.100 -0.900 0.000 0.832 55 R CB 1.375 31.178 30.300 -0.828 0.000 1.139 55 R HN 0.475 nan 8.270 nan 0.000 0.457 56 Q N 2.239 121.940 119.800 -0.164 0.000 2.103 56 Q HA 0.137 4.477 4.340 -0.000 0.000 0.193 56 Q C -0.034 175.936 176.000 -0.049 0.000 0.986 56 Q CA 0.914 56.673 55.803 -0.073 0.000 0.834 56 Q CB 0.329 29.053 28.738 -0.024 0.000 0.915 56 Q HN 0.557 nan 8.270 nan 0.000 0.483 57 V N 2.104 122.003 119.914 -0.025 0.000 2.655 57 V HA 0.065 4.185 4.120 -0.000 0.000 0.300 57 V C 0.157 176.251 176.094 0.000 0.000 1.044 57 V CA -0.707 61.588 62.300 -0.008 0.000 1.095 57 V CB -0.252 31.573 31.823 0.005 0.000 0.952 57 V HN 0.161 nan 8.190 nan 0.000 0.485 58 L N 4.395 125.619 121.223 0.001 0.000 2.543 58 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 58 L C 1.295 178.179 176.870 0.025 0.000 1.236 58 L CA 1.495 56.340 54.840 0.009 0.000 0.871 58 L CB -0.719 41.343 42.059 0.006 0.000 1.121 58 L HN 1.091 nan 8.230 nan 0.000 0.501 59 A N 0.000 122.842 122.820 0.036 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.067 52.037 0.050 0.000 0.836 59 A CB 0.000 19.024 19.000 0.041 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486