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 3lpe_1_H DATA FIRST_RESID 1 DATA SEQUENCE MRACLKCKYL TNDEICPICH SPTSENWIGL LIVINPEKSE IAKKAGIDIK DATA SEQUENCE GKYALSVKE 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 0.000 176.478 176.300 0.296 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.725 32.600 0.208 0.000 1.302 2 R N 2.239 122.785 120.500 0.077 0.000 2.919 2 R HA 1.030 5.370 4.340 0.000 0.000 0.260 2 R C -1.137 175.016 176.300 -0.244 0.000 1.067 2 R CA -1.068 55.070 56.100 0.062 0.000 1.003 2 R CB 2.092 32.428 30.300 0.059 0.000 1.192 2 R HN 0.771 nan 8.270 nan 0.000 0.488 3 A N 0.401 123.104 122.820 -0.196 0.000 2.414 3 A HA 0.384 4.704 4.320 0.000 0.000 0.306 3 A C -0.677 176.866 177.584 -0.069 0.000 1.054 3 A CA -0.692 51.170 52.037 -0.292 0.000 0.724 3 A CB 1.384 20.130 19.000 -0.424 0.000 1.267 3 A HN 0.868 nan 8.150 nan 0.000 0.418 4 C N 3.152 122.431 119.300 -0.036 0.000 2.596 4 C HA 0.203 4.663 4.460 0.000 0.000 0.414 4 C C 1.818 176.833 174.990 0.041 0.000 1.396 4 C CA -0.038 58.995 59.018 0.025 0.000 1.698 4 C CB -1.587 26.185 27.740 0.053 0.000 2.572 4 C HN 0.787 nan 8.230 nan 0.000 0.604 5 L N 4.201 125.451 121.223 0.046 0.000 2.265 5 L HA -0.082 4.258 4.340 0.000 0.000 0.215 5 L C 2.553 179.454 176.870 0.051 0.000 1.117 5 L CA 1.390 56.262 54.840 0.053 0.000 0.782 5 L CB -0.492 41.596 42.059 0.049 0.000 0.914 5 L HN 0.798 nan 8.230 nan 0.000 0.441 6 K N -0.473 119.955 120.400 0.047 0.000 2.172 6 K HA -0.044 4.276 4.320 0.000 0.000 0.203 6 K C 1.923 178.556 176.600 0.054 0.000 1.040 6 K CA 1.176 57.489 56.287 0.044 0.000 0.974 6 K CB 0.299 32.819 32.500 0.034 0.000 0.857 6 K HN 0.477 nan 8.250 nan 0.000 0.464 7 C N -0.260 119.084 119.300 0.074 0.000 3.183 7 C HA 0.480 4.940 4.460 0.000 0.000 0.285 7 C C 0.435 175.553 174.990 0.212 0.000 1.313 7 C CA -0.459 58.629 59.018 0.117 0.000 1.711 7 C CB -0.158 27.653 27.740 0.118 0.000 2.135 7 C HN 0.545 nan 8.230 nan 0.000 0.651 8 K N -1.887 118.604 120.400 0.152 0.000 3.547 8 K HA -0.274 4.046 4.320 0.000 0.000 0.309 8 K C -0.093 176.553 176.600 0.076 0.000 1.324 8 K CA 1.015 57.378 56.287 0.127 0.000 0.988 8 K CB -2.117 30.476 32.500 0.156 0.000 1.261 8 K HN 0.734 nan 8.250 nan 0.000 0.444 9 Y N 1.982 122.239 120.300 -0.071 0.000 2.811 9 Y HA 0.046 4.596 4.550 0.000 0.000 0.334 9 Y C 0.485 176.131 175.900 -0.422 0.000 1.247 9 Y CA 0.471 58.299 58.100 -0.454 0.000 1.526 9 Y CB 0.416 38.666 38.460 -0.351 0.000 1.284 9 Y HN 0.044 nan 8.280 nan 0.000 0.586 10 L N 6.407 127.015 121.223 -1.025 0.000 2.292 10 L HA 0.512 4.852 4.340 0.000 0.000 0.284 10 L C 0.172 176.645 176.870 -0.661 0.000 1.065 10 L CA -0.290 54.066 54.840 -0.806 0.000 0.806 10 L CB 1.406 42.964 42.059 -0.836 0.000 1.175 10 L HN 0.759 nan 8.230 nan 0.000 0.431 11 T N 0.411 114.757 114.554 -0.347 0.000 2.827 11 T HA 0.194 4.544 4.350 0.000 0.000 0.328 11 T C 0.138 174.789 174.700 -0.082 0.000 1.598 11 T CA -0.653 61.348 62.100 -0.165 0.000 1.043 11 T CB 1.253 70.117 68.868 -0.007 0.000 1.447 11 T HN 0.550 nan 8.240 nan 0.000 0.491 12 N N 1.468 120.144 118.700 -0.040 0.000 2.457 12 N HA 0.030 4.770 4.740 0.000 0.000 0.180 12 N C 0.163 175.677 175.510 0.007 0.000 1.050 12 N CA 0.276 53.323 53.050 -0.005 0.000 0.906 12 N CB -0.001 38.486 38.487 0.000 0.000 0.968 12 N HN 0.604 nan 8.380 nan 0.000 0.445 13 D N 1.258 121.662 120.400 0.007 0.000 2.414 13 D HA -0.009 4.632 4.640 0.000 0.000 0.242 13 D C 0.664 176.976 176.300 0.020 0.000 1.129 13 D CA 0.237 54.247 54.000 0.016 0.000 0.885 13 D CB 0.979 41.792 40.800 0.022 0.000 1.198 13 D HN 0.178 nan 8.370 nan 0.000 0.437 14 E N 1.536 121.749 120.200 0.023 0.000 2.482 14 E HA 0.077 4.427 4.350 0.000 0.000 0.196 14 E C 0.127 176.744 176.600 0.028 0.000 1.047 14 E CA 0.429 56.845 56.400 0.027 0.000 0.869 14 E CB 0.474 30.190 29.700 0.027 0.000 0.836 14 E HN 0.414 nan 8.360 nan 0.000 0.520 15 I N 0.555 121.141 120.570 0.026 0.000 2.533 15 I HA 0.140 4.310 4.170 0.000 0.000 0.290 15 I C -0.400 175.724 176.117 0.011 0.000 1.056 15 I CA -1.128 60.189 61.300 0.028 0.000 1.057 15 I CB 2.011 40.036 38.000 0.042 0.000 1.240 15 I HN -0.004 nan 8.210 nan 0.000 0.423 16 C N 8.457 127.752 119.300 -0.008 0.000 2.648 16 C HA 0.183 4.643 4.460 0.000 0.000 0.415 16 C C -0.971 173.922 174.990 -0.163 0.000 1.366 16 C CA -0.966 58.017 59.018 -0.058 0.000 1.756 16 C CB 0.102 27.801 27.740 -0.069 0.000 2.549 16 C HN 0.600 nan 8.230 nan 0.000 0.597 17 P HA -0.029 nan 4.420 nan 0.000 0.223 17 P C 1.200 178.264 177.300 -0.392 0.000 1.151 17 P CA 1.356 64.310 63.100 -0.243 0.000 0.787 17 P CB 0.062 31.640 31.700 -0.204 0.000 0.788 18 I N -0.565 119.717 120.570 -0.480 0.000 2.364 18 I HA -0.109 4.061 4.170 0.000 0.000 0.241 18 I C 2.081 177.899 176.117 -0.498 0.000 1.082 18 I CA 1.443 62.478 61.300 -0.441 0.000 1.401 18 I CB -0.461 37.301 38.000 -0.397 0.000 1.126 18 I HN 0.073 nan 8.210 nan 0.000 0.429 19 C N -1.543 117.500 119.300 -0.429 0.000 3.183 19 C HA 0.388 4.849 4.460 0.000 0.000 0.285 19 C C 1.034 175.890 174.990 -0.222 0.000 1.313 19 C CA -0.335 58.498 59.018 -0.309 0.000 1.711 19 C CB -1.392 26.290 27.740 -0.096 0.000 2.135 19 C HN 0.711 nan 8.230 nan 0.000 0.651 20 H N 0.864 119.914 119.070 -0.033 0.000 3.395 20 H HA -0.170 4.386 4.556 0.000 0.000 0.222 20 H C 0.667 175.991 175.328 -0.007 0.000 1.099 20 H CA 1.039 57.075 56.048 -0.020 0.000 1.182 20 H CB -2.097 27.654 29.762 -0.018 0.000 1.188 20 H HN 0.772 nan 8.280 nan 0.000 0.317 21 S N 0.839 116.573 115.700 0.055 0.000 2.632 21 S HA 0.493 4.963 4.470 0.000 0.000 0.267 21 S C -2.355 172.268 174.600 0.039 0.000 1.276 21 S CA -1.252 56.978 58.200 0.050 0.000 0.998 21 S CB 1.912 65.135 63.200 0.038 0.000 0.953 21 S HN 0.014 nan 8.310 nan 0.000 0.547 22 P HA 0.209 nan 4.420 nan 0.000 0.269 22 P C -0.222 177.099 177.300 0.036 0.000 1.215 22 P CA -0.167 62.955 63.100 0.037 0.000 0.780 22 P CB 0.365 32.087 31.700 0.036 0.000 0.898 23 T N -1.676 112.900 114.554 0.036 0.000 2.952 23 T HA 0.688 5.039 4.350 0.000 0.000 0.286 23 T C -0.373 174.361 174.700 0.057 0.000 1.024 23 T CA -0.747 61.375 62.100 0.037 0.000 1.029 23 T CB 1.245 70.126 68.868 0.022 0.000 1.094 23 T HN 0.288 nan 8.240 nan 0.000 0.515 24 S N -0.882 114.868 115.700 0.083 0.000 2.549 24 S HA 0.346 4.816 4.470 0.000 0.000 0.280 24 S C 0.394 175.123 174.600 0.215 0.000 1.109 24 S CA -0.695 57.577 58.200 0.120 0.000 0.905 24 S CB 1.883 65.151 63.200 0.114 0.000 1.081 24 S HN 0.820 nan 8.310 nan 0.000 0.477 25 E N 1.453 121.766 120.200 0.188 0.000 2.427 25 E HA 0.010 4.361 4.350 0.000 0.000 0.196 25 E C -0.062 176.641 176.600 0.172 0.000 1.028 25 E CA 0.152 56.691 56.400 0.231 0.000 0.864 25 E CB 0.098 29.863 29.700 0.108 0.000 0.813 25 E HN 0.425 nan 8.360 nan 0.000 0.514 26 N N 1.655 120.443 118.700 0.148 0.000 3.034 26 N HA -0.001 4.739 4.740 0.000 0.000 0.265 26 N C -1.388 174.201 175.510 0.133 0.000 1.166 26 N CA -0.160 52.919 53.050 0.050 0.000 1.081 26 N CB -0.026 38.486 38.487 0.041 0.000 1.378 26 N HN 0.195 nan 8.380 nan 0.000 0.520 27 W N 2.460 123.762 121.300 0.003 0.000 2.975 27 W HA 0.653 5.314 4.660 0.000 0.000 0.342 27 W C -1.408 175.113 176.519 0.004 0.000 1.168 27 W CA -0.885 56.464 57.345 0.006 0.000 1.141 27 W CB 0.760 30.223 29.460 0.005 0.000 1.445 27 W HN -0.202 nan 8.180 nan 0.000 0.560 28 I N 1.861 122.613 120.570 0.302 0.000 2.656 28 I HA 0.626 4.796 4.170 0.000 0.000 0.292 28 I C 0.534 176.816 176.117 0.274 0.000 1.144 28 I CA -0.191 61.179 61.300 0.116 0.000 1.038 28 I CB 0.986 39.007 38.000 0.036 0.000 1.244 28 I HN 0.830 nan 8.210 nan 0.000 0.420 29 G N 4.385 113.319 108.800 0.224 0.000 2.690 29 G HA2 0.115 4.075 3.960 0.000 0.000 0.686 29 G HA3 0.115 4.075 3.960 0.000 0.000 0.686 29 G C -1.862 173.227 174.900 0.315 0.000 1.277 29 G CA -0.773 44.453 45.100 0.209 0.000 0.799 29 G HN 0.751 nan 8.290 nan 0.000 0.613 30 L N 0.819 122.163 121.223 0.202 0.000 2.438 30 L HA 0.899 5.239 4.340 0.000 0.000 0.270 30 L C -1.121 175.808 176.870 0.098 0.000 0.972 30 L CA -1.172 53.766 54.840 0.163 0.000 0.831 30 L CB 1.797 43.958 42.059 0.170 0.000 1.273 30 L HN 1.302 nan 8.230 nan 0.000 0.405 31 L N 6.575 127.852 121.223 0.089 0.000 2.372 31 L HA 0.622 4.962 4.340 0.000 0.000 0.273 31 L C -1.341 175.596 176.870 0.111 0.000 0.989 31 L CA -0.190 54.700 54.840 0.084 0.000 0.841 31 L CB 1.307 43.408 42.059 0.070 0.000 1.225 31 L HN 0.556 nan 8.230 nan 0.000 0.414 32 I N 5.932 126.546 120.570 0.073 0.000 2.304 32 I HA 0.331 4.502 4.170 0.000 0.000 0.291 32 I C -0.463 175.703 176.117 0.082 0.000 1.018 32 I CA -0.785 60.555 61.300 0.067 0.000 1.260 32 I CB 1.541 39.556 38.000 0.025 0.000 1.390 32 I HN 0.255 nan 8.210 nan 0.000 0.475 33 V N 7.800 127.795 119.914 0.134 0.000 2.333 33 V HA 0.256 4.377 4.120 0.000 0.000 0.274 33 V C 0.950 177.096 176.094 0.085 0.000 1.028 33 V CA -0.081 62.281 62.300 0.103 0.000 0.851 33 V CB 1.314 33.209 31.823 0.120 0.000 1.000 33 V HN 0.680 nan 8.190 nan 0.000 0.456 34 I N 2.867 123.468 120.570 0.051 0.000 2.494 34 I HA 0.119 4.289 4.170 0.000 0.000 0.250 34 I C 0.968 177.107 176.117 0.036 0.000 1.112 34 I CA 0.758 62.081 61.300 0.039 0.000 1.438 34 I CB 0.230 38.245 38.000 0.025 0.000 1.111 34 I HN 0.580 nan 8.210 nan 0.000 0.431 35 N N 0.769 119.487 118.700 0.030 0.000 2.664 35 N HA 0.208 4.948 4.740 0.000 0.000 0.257 35 N C -2.190 173.331 175.510 0.018 0.000 1.108 35 N CA -2.004 51.060 53.050 0.023 0.000 0.822 35 N CB 1.431 39.928 38.487 0.015 0.000 1.199 35 N HN -0.190 nan 8.380 nan 0.000 0.529 36 P HA -0.072 nan 4.420 nan 0.000 0.215 36 P C 0.677 177.977 177.300 0.000 0.000 1.153 36 P CA 1.238 64.344 63.100 0.010 0.000 0.853 36 P CB 0.622 32.333 31.700 0.017 0.000 0.788 37 E N -0.184 120.019 120.200 0.004 0.000 2.118 37 E HA -0.150 4.200 4.350 0.000 0.000 0.195 37 E C 1.665 178.264 176.600 -0.001 0.000 0.992 37 E CA 1.291 57.691 56.400 0.001 0.000 0.804 37 E CB -0.519 29.183 29.700 0.003 0.000 0.741 37 E HN 0.300 nan 8.360 nan 0.000 0.458 38 K N -0.270 120.130 120.400 0.001 0.000 2.353 38 K HA 0.188 4.508 4.320 0.000 0.000 0.195 38 K C 0.283 176.883 176.600 -0.001 0.000 1.031 38 K CA -0.040 56.247 56.287 0.000 0.000 1.079 38 K CB 0.763 33.265 32.500 0.003 0.000 0.857 38 K HN -0.108 nan 8.250 nan 0.000 0.535 39 S N 1.463 117.162 115.700 -0.003 0.000 2.416 39 S HA 0.044 4.515 4.470 0.000 0.000 0.287 39 S C 0.922 175.515 174.600 -0.012 0.000 1.139 39 S CA -0.411 57.786 58.200 -0.006 0.000 1.058 39 S CB 1.047 64.245 63.200 -0.005 0.000 0.967 39 S HN 0.261 nan 8.310 nan 0.000 0.495 40 E N 4.248 124.442 120.200 -0.010 0.000 2.110 40 E HA -0.120 4.230 4.350 0.000 0.000 0.193 40 E C 1.419 178.008 176.600 -0.018 0.000 0.988 40 E CA 1.323 57.715 56.400 -0.013 0.000 0.804 40 E CB -0.051 29.644 29.700 -0.009 0.000 0.745 40 E HN 0.902 nan 8.360 nan 0.000 0.458 41 I N 0.893 121.453 120.570 -0.017 0.000 2.179 41 I HA -0.265 3.905 4.170 0.000 0.000 0.242 41 I C 2.611 178.704 176.117 -0.041 0.000 1.088 41 I CA 0.982 62.269 61.300 -0.022 0.000 1.357 41 I CB -0.429 37.562 38.000 -0.014 0.000 1.051 41 I HN 0.177 nan 8.210 nan 0.000 0.409 42 A N 1.029 123.821 122.820 -0.046 0.000 1.892 42 A HA -0.269 4.051 4.320 0.000 0.000 0.218 42 A C 2.325 179.861 177.584 -0.079 0.000 1.188 42 A CA 1.951 53.940 52.037 -0.080 0.000 0.631 42 A CB -0.556 18.406 19.000 -0.063 0.000 0.822 42 A HN 0.341 nan 8.150 nan 0.000 0.447 43 K N -0.481 119.889 120.400 -0.051 0.000 2.063 43 K HA -0.138 4.182 4.320 0.000 0.000 0.208 43 K C 2.011 178.584 176.600 -0.044 0.000 1.048 43 K CA 1.448 57.709 56.287 -0.044 0.000 0.928 43 K CB -0.121 32.362 32.500 -0.028 0.000 0.713 43 K HN 0.230 nan 8.250 nan 0.000 0.442 44 K N 0.267 120.644 120.400 -0.039 0.000 2.147 44 K HA -0.071 4.249 4.320 0.000 0.000 0.205 44 K C 1.846 178.419 176.600 -0.044 0.000 1.049 44 K CA 1.161 57.428 56.287 -0.033 0.000 0.936 44 K CB -0.108 32.378 32.500 -0.024 0.000 0.722 44 K HN 0.141 nan 8.250 nan 0.000 0.446 45 A N 0.199 122.980 122.820 -0.065 0.000 2.238 45 A HA 0.249 4.569 4.320 0.000 0.000 0.208 45 A C 1.251 178.770 177.584 -0.109 0.000 1.177 45 A CA 0.851 52.836 52.037 -0.088 0.000 0.804 45 A CB -0.289 18.639 19.000 -0.120 0.000 0.823 45 A HN 0.352 nan 8.150 nan 0.000 0.482 46 G N -0.586 108.159 108.800 -0.092 0.000 2.198 46 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 46 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 46 G C -0.003 174.820 174.900 -0.128 0.000 1.025 46 G CA 0.473 45.521 45.100 -0.086 0.000 0.769 46 G HN 0.504 nan 8.290 nan 0.000 0.507 47 I N 1.019 121.481 120.570 -0.180 0.000 2.321 47 I HA 0.358 4.528 4.170 0.000 0.000 0.291 47 I C 0.504 176.549 176.117 -0.121 0.000 0.998 47 I CA -0.437 60.714 61.300 -0.249 0.000 1.227 47 I CB 1.439 39.148 38.000 -0.485 0.000 1.368 47 I HN 0.208 nan 8.210 nan 0.000 0.466 48 D N 6.194 126.557 120.400 -0.062 0.000 2.503 48 D HA 0.189 4.830 4.640 0.000 0.000 0.218 48 D C -0.010 176.300 176.300 0.016 0.000 1.183 48 D CA 0.037 54.025 54.000 -0.020 0.000 0.827 48 D CB 0.745 41.534 40.800 -0.019 0.000 1.034 48 D HN 0.367 nan 8.370 nan 0.000 0.510 49 I N 0.797 121.404 120.570 0.062 0.000 2.582 49 I HA 0.291 4.462 4.170 0.000 0.000 0.292 49 I C -0.532 175.706 176.117 0.202 0.000 1.066 49 I CA -1.112 60.249 61.300 0.101 0.000 1.053 49 I CB 1.957 39.996 38.000 0.064 0.000 1.241 49 I HN -0.157 nan 8.210 nan 0.000 0.421 50 K N 6.107 126.597 120.400 0.150 0.000 2.414 50 K HA 0.655 4.976 4.320 0.000 0.000 0.272 50 K C -0.150 176.589 176.600 0.232 0.000 0.993 50 K CA 0.215 56.605 56.287 0.172 0.000 0.964 50 K CB 0.776 33.332 32.500 0.095 0.000 0.925 50 K HN 0.892 nan 8.250 nan 0.000 0.487 51 G N 1.098 110.021 108.800 0.205 0.000 2.356 51 G HA2 0.109 4.070 3.960 0.000 0.000 0.288 51 G HA3 0.109 4.070 3.960 0.000 0.000 0.288 51 G C -1.814 173.016 174.900 -0.117 0.000 1.302 51 G CA -1.122 43.991 45.100 0.022 0.000 0.887 51 G HN 0.537 nan 8.290 nan 0.000 0.521 52 K N -0.256 119.849 120.400 -0.492 0.000 2.221 52 K HA 0.688 5.008 4.320 0.000 0.000 0.258 52 K C -1.554 174.626 176.600 -0.701 0.000 0.944 52 K CA -0.554 55.502 56.287 -0.385 0.000 0.823 52 K CB 2.013 34.303 32.500 -0.349 0.000 1.113 52 K HN 0.477 nan 8.250 nan 0.000 0.431 53 Y N 0.187 120.345 120.300 -0.237 0.000 2.512 53 Y HA 0.500 5.050 4.550 0.001 0.000 0.348 53 Y C 0.094 175.868 175.900 -0.210 0.000 0.990 53 Y CA -1.239 56.732 58.100 -0.216 0.000 1.033 53 Y CB 1.983 40.392 38.460 -0.084 0.000 1.259 53 Y HN 0.654 nan 8.280 nan 0.000 0.461 54 A N 2.062 124.826 122.820 -0.094 0.000 2.313 54 A HA 0.430 4.750 4.320 0.000 0.000 0.261 54 A C 0.563 178.229 177.584 0.137 0.000 1.090 54 A CA -0.301 51.758 52.037 0.036 0.000 0.807 54 A CB 0.342 19.384 19.000 0.070 0.000 1.055 54 A HN 0.996 nan 8.150 nan 0.000 0.492 55 L N 0.346 121.675 121.223 0.175 0.000 2.249 55 L HA 0.104 4.444 4.340 0.000 0.000 0.207 55 L C 0.973 177.909 176.870 0.109 0.000 1.090 55 L CA 1.193 56.104 54.840 0.118 0.000 0.802 55 L CB -0.143 41.978 42.059 0.103 0.000 0.947 55 L HN 0.840 nan 8.230 nan 0.000 0.453 56 S N -1.042 114.745 115.700 0.146 0.000 2.541 56 S HA 0.724 5.194 4.470 0.000 0.000 0.271 56 S C -0.924 173.778 174.600 0.170 0.000 1.133 56 S CA -0.703 57.571 58.200 0.123 0.000 0.876 56 S CB 2.485 65.737 63.200 0.088 0.000 1.105 56 S HN -0.175 nan 8.310 nan 0.000 0.470 57 V N 1.674 121.670 119.914 0.137 0.000 2.925 57 V HA 0.717 4.838 4.120 0.000 0.000 0.311 57 V C -0.525 175.632 176.094 0.106 0.000 1.104 57 V CA -0.712 61.682 62.300 0.157 0.000 0.954 57 V CB 2.102 34.011 31.823 0.143 0.000 1.022 57 V HN 1.011 nan 8.190 nan 0.000 0.427 58 K N 1.127 121.588 120.400 0.102 0.000 2.512 58 K HA 0.526 4.846 4.320 0.000 0.000 0.263 58 K C -0.623 176.018 176.600 0.068 0.000 0.966 58 K CA -0.855 55.474 56.287 0.070 0.000 0.851 58 K CB 3.095 35.625 32.500 0.050 0.000 1.395 58 K HN 0.791 nan 8.250 nan 0.000 0.440 59 E N 0.000 120.231 120.200 0.052 0.000 0.000 59 E HA 0.000 4.350 4.350 0.000 0.000 0.000 59 E CA 0.000 56.428 56.400 0.047 0.000 0.000 59 E CB 0.000 29.722 29.700 0.037 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000