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 3iz6_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MDTQVKLAVV VKVMGRTGSR GQVTQVRVKF LDDQNRLIMR NVKGPVREGD DATA SEQUENCE ILTLLESE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 D N 0.579 120.968 120.400 -0.019 0.000 4.229 2 D HA 0.125 4.765 4.640 0.000 0.000 0.147 2 D C -1.335 174.926 176.300 -0.064 0.000 1.138 2 D CA 0.978 54.969 54.000 -0.015 0.000 1.596 2 D CB 0.245 41.055 40.800 0.017 0.000 4.595 2 D HN 1.084 nan 8.370 nan 0.000 0.737 3 T N 2.171 116.645 114.554 -0.134 0.000 3.560 3 T HA 0.565 4.915 4.350 0.000 0.000 0.350 3 T C -0.531 173.982 174.700 -0.311 0.000 1.264 3 T CA 0.754 62.731 62.100 -0.205 0.000 0.924 3 T CB 0.320 69.063 68.868 -0.208 0.000 1.997 3 T HN 0.557 nan 8.240 nan 0.000 0.553 4 Q N 0.697 120.242 119.800 -0.425 0.000 2.997 4 Q HA 0.388 4.728 4.340 0.000 0.000 0.205 4 Q C -2.195 173.610 176.000 -0.326 0.000 0.797 4 Q CA -0.453 55.122 55.803 -0.380 0.000 1.218 4 Q CB 0.288 28.927 28.738 -0.165 0.000 1.630 4 Q HN 0.513 nan 8.270 nan 0.000 0.582 5 V N 1.525 121.172 119.914 -0.444 0.000 3.019 5 V HA 0.566 4.686 4.120 0.000 0.000 0.317 5 V C 0.020 176.102 176.094 -0.020 0.000 1.094 5 V CA -1.155 61.021 62.300 -0.207 0.000 1.000 5 V CB 1.760 33.471 31.823 -0.187 0.000 1.060 5 V HN 0.602 nan 8.190 nan 0.000 0.443 6 K N 2.122 122.533 120.400 0.018 0.000 2.436 6 K HA 0.385 4.705 4.320 0.000 0.000 0.275 6 K C 0.008 176.673 176.600 0.109 0.000 0.999 6 K CA -0.082 56.239 56.287 0.056 0.000 0.980 6 K CB 0.046 32.567 32.500 0.035 0.000 0.919 6 K HN 0.505 nan 8.250 nan 0.000 0.484 7 L N -0.035 121.247 121.223 0.099 0.000 6.751 7 L HA -0.377 3.963 4.340 0.000 0.000 0.145 7 L C 0.026 176.979 176.870 0.139 0.000 1.308 7 L CA 1.135 56.033 54.840 0.098 0.000 1.671 7 L CB -0.810 41.284 42.059 0.059 0.000 2.558 7 L HN 1.002 nan 8.230 nan 0.000 1.028 8 A N -1.190 121.658 122.820 0.047 0.000 2.588 8 A HA 0.540 4.860 4.320 0.000 0.000 0.305 8 A C -1.259 176.290 177.584 -0.058 0.000 0.991 8 A CA 0.160 52.170 52.037 -0.044 0.000 0.784 8 A CB 0.645 19.514 19.000 -0.218 0.000 1.189 8 A HN 0.730 nan 8.150 nan 0.000 0.390 9 V N 3.238 123.110 119.914 -0.070 0.000 2.483 9 V HA 0.634 4.754 4.120 0.000 0.000 0.295 9 V C -0.034 176.012 176.094 -0.080 0.000 1.035 9 V CA -0.457 61.810 62.300 -0.055 0.000 0.896 9 V CB 1.733 33.536 31.823 -0.033 0.000 0.986 9 V HN 1.175 nan 8.190 nan 0.000 0.447 10 V N 7.972 127.847 119.914 -0.066 0.000 2.446 10 V HA 0.094 4.214 4.120 0.000 0.000 0.276 10 V C 1.130 177.193 176.094 -0.051 0.000 1.030 10 V CA 0.198 62.459 62.300 -0.064 0.000 1.033 10 V CB 0.822 32.615 31.823 -0.050 0.000 0.993 10 V HN 0.790 nan 8.190 nan 0.000 0.477 11 V N 3.626 123.507 119.914 -0.055 0.000 2.302 11 V HA 0.073 4.193 4.120 0.000 0.000 0.243 11 V C 0.790 176.865 176.094 -0.031 0.000 1.036 11 V CA 1.425 63.700 62.300 -0.041 0.000 1.020 11 V CB -0.277 31.520 31.823 -0.043 0.000 0.657 11 V HN 0.940 nan 8.190 nan 0.000 0.453 12 K N -1.018 119.362 120.400 -0.032 0.000 2.600 12 K HA 0.276 4.596 4.320 0.000 0.000 0.262 12 K C -1.124 175.461 176.600 -0.025 0.000 0.935 12 K CA -0.580 55.692 56.287 -0.025 0.000 0.866 12 K CB 2.180 34.668 32.500 -0.019 0.000 1.354 12 K HN -0.134 nan 8.250 nan 0.000 0.419 13 V N 6.366 126.267 119.914 -0.022 0.000 2.756 13 V HA -0.117 4.003 4.120 0.000 0.000 0.274 13 V C 1.078 177.162 176.094 -0.017 0.000 0.959 13 V CA 0.873 63.162 62.300 -0.019 0.000 1.172 13 V CB -0.208 31.606 31.823 -0.016 0.000 0.878 13 V HN 0.827 nan 8.190 nan 0.000 0.459 14 M N 6.933 126.522 119.600 -0.018 0.000 2.748 14 M HA 0.291 4.771 4.480 0.000 0.000 0.241 14 M C 0.823 177.116 176.300 -0.012 0.000 1.080 14 M CA 1.212 56.502 55.300 -0.015 0.000 1.068 14 M CB -1.279 31.311 32.600 -0.017 0.000 1.536 14 M HN 1.108 nan 8.290 nan 0.000 0.540 15 G N -0.201 108.593 108.800 -0.011 0.000 2.295 15 G HA2 0.227 4.187 3.960 0.000 0.000 0.195 15 G HA3 0.227 4.187 3.960 0.000 0.000 0.195 15 G C -0.731 174.164 174.900 -0.008 0.000 1.269 15 G CA 0.203 45.298 45.100 -0.008 0.000 1.170 15 G HN 1.030 nan 8.290 nan 0.000 0.511 16 R N -3.314 117.182 120.500 -0.007 0.000 4.177 16 R HA 0.426 4.766 4.340 0.000 0.000 0.143 16 R C 1.247 177.544 176.300 -0.005 0.000 0.574 16 R CA 1.732 57.829 56.100 -0.006 0.000 0.589 16 R CB -1.302 28.994 30.300 -0.007 0.000 1.316 16 R HN 2.575 nan 8.270 nan 0.000 0.470 17 T N -0.601 113.951 114.554 -0.004 0.000 5.474 17 T HA 0.468 4.818 4.350 0.000 0.000 0.228 17 T C 1.807 176.504 174.700 -0.004 0.000 0.839 17 T CA 3.523 65.621 62.100 -0.004 0.000 1.834 17 T CB -1.220 nan 68.868 nan 0.000 1.181 17 T HN 1.872 nan 8.240 nan 0.000 0.263 18 G N -2.079 106.719 108.800 -0.004 0.000 2.659 18 G HA2 0.370 4.330 3.960 0.000 0.000 0.214 18 G HA3 0.370 4.330 3.960 0.000 0.000 0.214 18 G C 1.128 176.026 174.900 -0.003 0.000 1.191 18 G CA 1.937 47.035 45.100 -0.004 0.000 1.141 18 G HN 2.321 nan 8.290 nan 0.000 0.581 19 S N -2.438 113.260 115.700 -0.003 0.000 1.586 19 S HA 0.304 4.774 4.470 0.000 0.000 0.250 19 S C 1.973 176.571 174.600 -0.003 0.000 0.736 19 S CA 3.245 61.443 58.200 -0.003 0.000 1.433 19 S CB -1.453 nan 63.200 nan 0.000 1.058 19 S HN 2.909 nan 8.310 nan 0.000 0.494 20 R N 0.886 121.384 120.500 -0.003 0.000 2.443 20 R HA 0.720 5.060 4.340 0.000 0.000 0.287 20 R C 1.330 177.628 176.300 -0.003 0.000 1.425 20 R CA 0.808 56.906 56.100 -0.003 0.000 1.300 20 R CB -0.491 nan 30.300 nan 0.000 1.129 20 R HN 2.597 nan 8.270 nan 0.000 0.577 21 G N 0.291 109.089 108.800 -0.004 0.000 2.159 21 G HA2 -0.161 3.799 3.960 0.000 0.000 0.170 21 G HA3 -0.161 3.799 3.960 0.000 0.000 0.170 21 G C 0.023 174.921 174.900 -0.005 0.000 1.007 21 G CA -0.093 45.005 45.100 -0.004 0.000 0.672 21 G HN 1.264 nan 8.290 nan 0.000 0.507 22 Q N -1.465 118.332 119.800 -0.005 0.000 2.418 22 Q HA -0.115 4.225 4.340 0.000 0.000 0.340 22 Q C 0.182 176.179 176.000 -0.006 0.000 1.428 22 Q CA 0.545 56.344 55.803 -0.006 0.000 0.874 22 Q CB -1.624 27.109 28.738 -0.007 0.000 1.094 22 Q HN 0.838 nan 8.270 nan 0.000 0.334 23 V N 1.594 121.505 119.914 -0.005 0.000 2.583 23 V HA 0.696 4.816 4.120 0.000 0.000 0.287 23 V C 0.823 176.914 176.094 -0.005 0.000 1.051 23 V CA 0.800 63.097 62.300 -0.005 0.000 1.010 23 V CB 1.660 33.481 31.823 -0.003 0.000 0.988 23 V HN 0.777 nan 8.190 nan 0.000 0.478 24 T N 2.180 116.730 114.554 -0.006 0.000 2.638 24 T HA 0.012 4.362 4.350 0.000 0.000 0.259 24 T C -0.657 174.038 174.700 -0.008 0.000 1.878 24 T CA -1.049 61.047 62.100 -0.006 0.000 0.988 24 T CB 0.176 69.041 68.868 -0.005 0.000 2.176 24 T HN 0.667 nan 8.240 nan 0.000 0.475 25 Q N 0.004 119.799 119.800 -0.009 0.000 2.730 25 Q HA 0.384 4.724 4.340 0.000 0.000 0.255 25 Q C 0.022 176.012 176.000 -0.017 0.000 1.155 25 Q CA 0.261 56.057 55.803 -0.012 0.000 1.035 25 Q CB 0.211 28.943 28.738 -0.010 0.000 1.335 25 Q HN 0.698 nan 8.270 nan 0.000 0.556 26 V N -3.059 116.841 119.914 -0.024 0.000 3.167 26 V HA 0.511 4.631 4.120 0.000 0.000 0.293 26 V C -1.295 174.774 176.094 -0.041 0.000 1.379 26 V CA -1.262 61.019 62.300 -0.032 0.000 1.019 26 V CB 2.042 33.843 31.823 -0.037 0.000 1.115 26 V HN 0.691 nan 8.190 nan 0.000 0.442 27 R N 1.284 121.756 120.500 -0.046 0.000 2.346 27 R HA 0.853 5.193 4.340 0.000 0.000 0.311 27 R C -0.722 175.526 176.300 -0.087 0.000 0.983 27 R CA -0.446 55.620 56.100 -0.057 0.000 0.880 27 R CB 1.948 32.223 30.300 -0.042 0.000 1.100 27 R HN 1.072 nan 8.270 nan 0.000 0.453 28 V N -0.537 119.298 119.914 -0.132 0.000 2.962 28 V HA 0.615 4.735 4.120 0.000 0.000 0.313 28 V C -0.729 175.213 176.094 -0.253 0.000 1.099 28 V CA -1.103 61.078 62.300 -0.199 0.000 0.971 28 V CB 2.184 33.849 31.823 -0.265 0.000 1.028 28 V HN 0.662 nan 8.190 nan 0.000 0.430 29 K N 1.847 122.096 120.400 -0.250 0.000 2.208 29 K HA 0.655 4.975 4.320 0.000 0.000 0.247 29 K C -1.392 175.001 176.600 -0.344 0.000 0.953 29 K CA -0.836 55.312 56.287 -0.232 0.000 0.837 29 K CB 1.755 34.209 32.500 -0.076 0.000 1.131 29 K HN 0.662 nan 8.250 nan 0.000 0.431 30 F N 3.779 123.729 119.950 -0.000 0.000 2.438 30 F HA 0.122 4.649 4.527 -0.000 0.000 0.356 30 F C 1.470 177.270 175.800 -0.000 0.000 1.099 30 F CA -0.195 57.805 58.000 -0.000 0.000 1.185 30 F CB 0.675 39.675 39.000 -0.000 0.000 1.115 30 F HN 0.484 nan 8.300 nan 0.000 0.526 31 L N 1.185 122.508 121.223 0.167 0.000 2.027 31 L HA -0.111 4.229 4.340 0.000 0.000 0.206 31 L C 0.611 177.533 176.870 0.087 0.000 1.074 31 L CA 1.398 56.289 54.840 0.085 0.000 0.745 31 L CB 0.010 42.105 42.059 0.061 0.000 0.898 31 L HN 0.641 nan 8.230 nan 0.000 0.433 32 D N -1.660 118.803 120.400 0.106 0.000 2.326 32 D HA 0.109 4.749 4.640 0.000 0.000 0.248 32 D C -0.459 175.890 176.300 0.082 0.000 1.001 32 D CA -0.466 53.576 54.000 0.071 0.000 0.961 32 D CB 0.942 41.769 40.800 0.045 0.000 1.183 32 D HN 0.045 nan 8.370 nan 0.000 0.502 33 D N 1.172 121.599 120.400 0.045 0.000 2.708 33 D HA -0.186 4.454 4.640 0.000 0.000 0.236 33 D C -0.373 175.974 176.300 0.077 0.000 1.146 33 D CA 0.643 54.663 54.000 0.034 0.000 0.662 33 D CB -0.854 39.934 40.800 -0.020 0.000 1.059 33 D HN 0.560 nan 8.370 nan 0.000 0.428 34 Q N -0.490 119.357 119.800 0.079 0.000 2.523 34 Q HA 0.009 4.349 4.340 0.000 0.000 0.283 34 Q C 0.753 176.796 176.000 0.071 0.000 1.140 34 Q CA 0.627 56.478 55.803 0.081 0.000 0.981 34 Q CB 0.075 28.843 28.738 0.050 0.000 1.310 34 Q HN 0.298 nan 8.270 nan 0.000 0.483 35 N N -0.553 118.186 118.700 0.066 0.000 2.780 35 N HA -0.199 4.541 4.740 0.000 0.000 0.248 35 N C -1.130 174.423 175.510 0.072 0.000 1.102 35 N CA 0.582 53.664 53.050 0.054 0.000 0.697 35 N CB -0.751 37.757 38.487 0.035 0.000 1.028 35 N HN 0.351 nan 8.380 nan 0.000 0.554 36 R N 0.951 121.525 120.500 0.122 0.000 2.337 36 R HA 0.568 4.908 4.340 0.000 0.000 0.319 36 R C -1.474 174.909 176.300 0.139 0.000 0.954 36 R CA -0.498 55.688 56.100 0.143 0.000 0.840 36 R CB 0.671 31.094 30.300 0.205 0.000 1.164 36 R HN 0.194 nan 8.270 nan 0.000 0.472 37 L N 6.693 127.954 121.223 0.064 0.000 2.282 37 L HA 0.596 4.936 4.340 0.000 0.000 0.288 37 L C -0.003 176.881 176.870 0.022 0.000 1.033 37 L CA -0.397 54.451 54.840 0.013 0.000 0.807 37 L CB 1.175 43.230 42.059 -0.005 0.000 1.209 37 L HN 0.633 nan 8.230 nan 0.000 0.423 38 I N 0.932 121.501 120.570 -0.002 0.000 3.174 38 I HA 0.722 4.892 4.170 0.000 0.000 0.313 38 I C -0.920 175.180 176.117 -0.029 0.000 1.155 38 I CA -1.326 59.982 61.300 0.013 0.000 0.977 38 I CB 2.430 40.475 38.000 0.075 0.000 1.248 38 I HN 0.548 nan 8.210 nan 0.000 0.453 39 M N 2.400 121.991 119.600 -0.014 0.000 2.114 39 M HA 0.626 5.106 4.480 0.000 0.000 0.332 39 M C -1.143 175.149 176.300 -0.014 0.000 1.014 39 M CA -0.112 55.174 55.300 -0.023 0.000 0.956 39 M CB 1.443 34.034 32.600 -0.015 0.000 1.551 39 M HN 0.434 nan 8.290 nan 0.000 0.427 40 R N 2.861 123.343 120.500 -0.031 0.000 2.668 40 R HA 0.562 4.902 4.340 0.000 0.000 0.279 40 R C -0.772 175.518 176.300 -0.016 0.000 0.976 40 R CA -0.465 55.626 56.100 -0.014 0.000 0.978 40 R CB 1.174 31.468 30.300 -0.010 0.000 1.133 40 R HN 0.937 nan 8.270 nan 0.000 0.484 41 N N 0.795 119.492 118.700 -0.004 0.000 2.421 41 N HA 0.397 5.137 4.740 0.000 0.000 0.285 41 N C -0.134 175.374 175.510 -0.003 0.000 1.027 41 N CA -0.548 52.499 53.050 -0.004 0.000 0.918 41 N CB 2.107 40.595 38.487 0.002 0.000 1.152 41 N HN 0.329 nan 8.380 nan 0.000 0.485 42 V N -1.559 118.351 119.914 -0.006 0.000 3.159 42 V HA 0.575 4.695 4.120 0.000 0.000 0.308 42 V C -0.446 175.646 176.094 -0.004 0.000 1.190 42 V CA -1.211 61.086 62.300 -0.005 0.000 1.037 42 V CB 1.951 33.768 31.823 -0.009 0.000 1.060 42 V HN 0.746 nan 8.190 nan 0.000 0.437 43 K N 1.138 121.537 120.400 -0.003 0.000 2.172 43 K HA 0.684 5.004 4.320 0.000 0.000 0.276 43 K C 0.103 176.700 176.600 -0.004 0.000 1.013 43 K CA 0.792 57.078 56.287 -0.003 0.000 0.913 43 K CB 0.800 33.299 32.500 -0.001 0.000 1.055 43 K HN 2.212 nan 8.250 nan 0.000 0.461 44 G N 3.522 112.319 108.800 -0.004 0.000 2.619 44 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 44 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 44 G C -2.940 171.956 174.900 -0.007 0.000 1.256 44 G CA -0.847 44.250 45.100 -0.005 0.000 0.826 44 G HN 0.538 nan 8.290 nan 0.000 0.619 45 P HA 0.710 nan 4.420 nan 0.000 0.279 45 P C -0.418 176.876 177.300 -0.010 0.000 1.282 45 P CA -0.506 62.589 63.100 -0.008 0.000 0.788 45 P CB 1.695 33.391 31.700 -0.007 0.000 1.139 46 V N -0.765 119.142 119.914 -0.011 0.000 3.216 46 V HA 0.549 4.669 4.120 0.000 0.000 0.302 46 V C -1.179 174.908 176.094 -0.013 0.000 1.286 46 V CA -0.698 61.594 62.300 -0.013 0.000 1.048 46 V CB 2.534 34.347 31.823 -0.018 0.000 1.081 46 V HN 0.501 nan 8.190 nan 0.000 0.442 47 R N 1.252 121.744 120.500 -0.013 0.000 2.888 47 R HA 0.553 4.893 4.340 0.000 0.000 0.266 47 R C -0.907 175.384 176.300 -0.015 0.000 1.020 47 R CA -0.749 55.344 56.100 -0.012 0.000 0.963 47 R CB 1.230 31.524 30.300 -0.010 0.000 1.197 47 R HN 0.861 nan 8.270 nan 0.000 0.481 48 E N 0.164 120.355 120.200 -0.016 0.000 2.360 48 E HA 0.392 4.742 4.350 0.000 0.000 0.269 48 E C 0.191 176.782 176.600 -0.015 0.000 1.022 48 E CA 0.100 56.489 56.400 -0.018 0.000 0.887 48 E CB 0.651 30.340 29.700 -0.018 0.000 0.990 48 E HN 0.688 nan 8.360 nan 0.000 0.426 49 G N 2.870 111.660 108.800 -0.017 0.000 2.253 49 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 49 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 49 G C -0.307 174.586 174.900 -0.012 0.000 0.997 49 G CA -0.092 45.001 45.100 -0.013 0.000 0.640 49 G HN 0.634 nan 8.290 nan 0.000 0.496 50 D N 0.963 121.354 120.400 -0.014 0.000 2.472 50 D HA 0.432 5.072 4.640 0.000 0.000 0.237 50 D C 0.785 177.076 176.300 -0.016 0.000 1.141 50 D CA 0.653 54.645 54.000 -0.014 0.000 0.875 50 D CB 0.862 41.653 40.800 -0.015 0.000 1.192 50 D HN 0.396 nan 8.370 nan 0.000 0.450 51 I N 2.409 122.973 120.570 -0.010 0.000 2.545 51 I HA 0.410 4.580 4.170 0.000 0.000 0.292 51 I C -0.422 175.693 176.117 -0.003 0.000 1.040 51 I CA -0.710 60.585 61.300 -0.008 0.000 1.068 51 I CB 1.465 39.465 38.000 -0.000 0.000 1.251 51 I HN 0.056 nan 8.210 nan 0.000 0.424 52 L N 4.219 125.440 121.223 -0.002 0.000 2.505 52 L HA 0.397 4.737 4.340 0.000 0.000 0.259 52 L C -0.127 176.757 176.870 0.023 0.000 0.952 52 L CA -0.717 54.125 54.840 0.004 0.000 0.840 52 L CB 2.651 44.705 42.059 -0.009 0.000 1.358 52 L HN 0.606 nan 8.230 nan 0.000 0.409 53 T N 0.157 114.735 114.554 0.041 0.000 2.897 53 T HA 0.549 4.899 4.350 0.000 0.000 0.294 53 T C -0.370 174.376 174.700 0.077 0.000 1.004 53 T CA -0.671 61.475 62.100 0.077 0.000 1.106 53 T CB 1.107 70.015 68.868 0.066 0.000 0.949 53 T HN 0.222 nan 8.240 nan 0.000 0.520 54 L N 4.370 125.678 121.223 0.141 0.000 2.337 54 L HA 0.305 4.645 4.340 0.000 0.000 0.269 54 L C 0.789 177.760 176.870 0.168 0.000 1.018 54 L CA -0.443 54.477 54.840 0.133 0.000 0.876 54 L CB 0.459 42.592 42.059 0.123 0.000 1.236 54 L HN 0.717 nan 8.230 nan 0.000 0.436 55 L N 2.013 123.294 121.223 0.096 0.000 1.973 55 L HA -0.091 4.249 4.340 0.000 0.000 0.208 55 L C 2.186 179.085 176.870 0.048 0.000 1.073 55 L CA 1.918 56.799 54.840 0.069 0.000 0.746 55 L CB -0.213 41.870 42.059 0.041 0.000 0.891 55 L HN 0.558 nan 8.230 nan 0.000 0.433 56 E N -1.878 118.344 120.200 0.037 0.000 2.127 56 E HA -0.066 4.284 4.350 0.000 0.000 0.191 56 E C 1.626 178.238 176.600 0.020 0.000 0.964 56 E CA 0.779 57.187 56.400 0.014 0.000 0.832 56 E CB 0.517 30.224 29.700 0.011 0.000 0.790 56 E HN 0.339 nan 8.360 nan 0.000 0.465 57 S N 0.188 115.922 115.700 0.057 0.000 3.844 57 S HA -0.406 4.064 4.470 0.000 0.000 0.256 57 S C 0.530 175.159 174.600 0.048 0.000 1.740 57 S CA 1.912 60.162 58.200 0.083 0.000 3.913 57 S CB -1.432 61.871 63.200 0.171 0.000 0.658 57 S HN 0.575 nan 8.310 nan 0.000 0.463 58 E N 0.000 120.213 120.200 0.022 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.406 56.400 0.009 0.000 0.976 58 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440