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_F 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 0.000 176.482 176.300 0.304 0.000 1.140 1 M CA 0.000 55.407 55.300 0.179 0.000 0.988 1 M CB 0.000 32.730 32.600 0.217 0.000 1.302 2 R N 2.161 122.711 120.500 0.083 0.000 2.919 2 R HA 1.030 5.370 4.340 0.000 0.000 0.260 2 R C -1.192 174.960 176.300 -0.247 0.000 1.067 2 R CA -1.071 55.071 56.100 0.070 0.000 1.003 2 R CB 2.117 32.454 30.300 0.062 0.000 1.192 2 R HN 0.776 nan 8.270 nan 0.000 0.488 3 A N 0.386 123.090 122.820 -0.194 0.000 2.393 3 A HA 0.387 4.707 4.320 0.000 0.000 0.306 3 A C -0.668 176.876 177.584 -0.067 0.000 1.050 3 A CA -0.695 51.167 52.037 -0.291 0.000 0.724 3 A CB 1.353 20.102 19.000 -0.418 0.000 1.248 3 A HN 0.869 nan 8.150 nan 0.000 0.424 4 C N 3.125 122.405 119.300 -0.035 0.000 2.596 4 C HA 0.216 4.676 4.460 0.000 0.000 0.414 4 C C 1.805 176.819 174.990 0.041 0.000 1.396 4 C CA -0.033 58.999 59.018 0.024 0.000 1.698 4 C CB -1.474 26.295 27.740 0.049 0.000 2.572 4 C HN 0.795 nan 8.230 nan 0.000 0.604 5 L N 4.062 125.312 121.223 0.046 0.000 2.275 5 L HA -0.069 4.271 4.340 0.000 0.000 0.215 5 L C 2.574 179.474 176.870 0.051 0.000 1.119 5 L CA 1.375 56.247 54.840 0.053 0.000 0.790 5 L CB -0.497 41.591 42.059 0.049 0.000 0.919 5 L HN 0.806 nan 8.230 nan 0.000 0.443 6 K N -0.478 119.950 120.400 0.047 0.000 2.172 6 K HA -0.047 4.273 4.320 0.000 0.000 0.203 6 K C 1.917 178.549 176.600 0.054 0.000 1.040 6 K CA 1.182 57.495 56.287 0.043 0.000 0.974 6 K CB 0.310 32.830 32.500 0.034 0.000 0.857 6 K HN 0.475 nan 8.250 nan 0.000 0.464 7 C N -0.251 119.093 119.300 0.073 0.000 3.336 7 C HA 0.478 4.938 4.460 0.000 0.000 0.291 7 C C 0.463 175.580 174.990 0.212 0.000 1.363 7 C CA -0.446 58.642 59.018 0.117 0.000 1.737 7 C CB -0.149 27.660 27.740 0.115 0.000 2.274 7 C HN 0.546 nan 8.230 nan 0.000 0.663 8 K N -1.894 118.595 120.400 0.149 0.000 3.547 8 K HA -0.278 4.042 4.320 0.000 0.000 0.309 8 K C -0.084 176.556 176.600 0.067 0.000 1.324 8 K CA 1.052 57.414 56.287 0.125 0.000 0.988 8 K CB -2.109 30.485 32.500 0.158 0.000 1.261 8 K HN 0.729 nan 8.250 nan 0.000 0.444 9 Y N 2.013 122.262 120.300 -0.086 0.000 2.810 9 Y HA 0.012 4.562 4.550 0.000 0.000 0.332 9 Y C 0.490 176.131 175.900 -0.431 0.000 1.243 9 Y CA 0.543 58.361 58.100 -0.469 0.000 1.537 9 Y CB 0.392 38.634 38.460 -0.364 0.000 1.265 9 Y HN 0.044 nan 8.280 nan 0.000 0.572 10 L N 6.612 127.224 121.223 -1.019 0.000 2.276 10 L HA 0.470 4.810 4.340 0.000 0.000 0.286 10 L C 0.208 176.677 176.870 -0.669 0.000 1.061 10 L CA -0.237 54.118 54.840 -0.808 0.000 0.807 10 L CB 1.276 42.835 42.059 -0.834 0.000 1.177 10 L HN 0.743 nan 8.230 nan 0.000 0.429 11 T N 0.537 114.883 114.554 -0.346 0.000 2.830 11 T HA 0.216 4.566 4.350 0.000 0.000 0.322 11 T C 0.275 174.925 174.700 -0.082 0.000 1.501 11 T CA -0.656 61.346 62.100 -0.164 0.000 1.036 11 T CB 1.307 70.174 68.868 -0.002 0.000 1.379 11 T HN 0.540 nan 8.240 nan 0.000 0.493 12 N N 1.519 120.195 118.700 -0.040 0.000 2.457 12 N HA 0.017 4.757 4.740 0.000 0.000 0.180 12 N C 0.220 175.734 175.510 0.008 0.000 1.050 12 N CA 0.308 53.355 53.050 -0.005 0.000 0.906 12 N CB -0.044 38.443 38.487 0.001 0.000 0.968 12 N HN 0.614 nan 8.380 nan 0.000 0.445 13 D N 1.319 121.724 120.400 0.008 0.000 2.443 13 D HA -0.022 4.618 4.640 0.000 0.000 0.239 13 D C 0.671 176.983 176.300 0.021 0.000 1.136 13 D CA 0.254 54.264 54.000 0.017 0.000 0.879 13 D CB 0.963 41.777 40.800 0.023 0.000 1.195 13 D HN 0.193 nan 8.370 nan 0.000 0.443 14 E N 1.627 121.841 120.200 0.024 0.000 2.418 14 E HA 0.049 4.399 4.350 0.000 0.000 0.197 14 E C 0.155 176.772 176.600 0.029 0.000 1.026 14 E CA 0.477 56.894 56.400 0.028 0.000 0.862 14 E CB 0.434 30.150 29.700 0.027 0.000 0.799 14 E HN 0.425 nan 8.360 nan 0.000 0.518 15 I N 0.488 121.074 120.570 0.027 0.000 2.533 15 I HA 0.142 4.312 4.170 0.000 0.000 0.290 15 I C -0.385 175.739 176.117 0.011 0.000 1.056 15 I CA -1.134 60.183 61.300 0.029 0.000 1.057 15 I CB 2.008 40.033 38.000 0.042 0.000 1.240 15 I HN -0.012 nan 8.210 nan 0.000 0.423 16 C N 8.373 127.668 119.300 -0.008 0.000 2.648 16 C HA 0.181 4.641 4.460 0.000 0.000 0.415 16 C C -0.985 173.907 174.990 -0.164 0.000 1.366 16 C CA -0.954 58.028 59.018 -0.060 0.000 1.756 16 C CB 0.064 27.759 27.740 -0.075 0.000 2.549 16 C HN 0.592 nan 8.230 nan 0.000 0.597 17 P HA -0.008 nan 4.420 nan 0.000 0.226 17 P C 1.163 178.230 177.300 -0.389 0.000 1.153 17 P CA 1.282 64.238 63.100 -0.240 0.000 0.777 17 P CB 0.068 31.648 31.700 -0.199 0.000 0.794 18 I N -0.560 119.721 120.570 -0.483 0.000 2.364 18 I HA -0.101 4.069 4.170 0.000 0.000 0.241 18 I C 2.070 177.884 176.117 -0.504 0.000 1.082 18 I CA 1.397 62.430 61.300 -0.446 0.000 1.401 18 I CB -0.427 37.331 38.000 -0.404 0.000 1.126 18 I HN 0.070 nan 8.210 nan 0.000 0.429 19 C N -1.563 117.474 119.300 -0.438 0.000 3.183 19 C HA 0.387 4.847 4.460 0.000 0.000 0.285 19 C C 1.011 175.860 174.990 -0.236 0.000 1.313 19 C CA -0.320 58.506 59.018 -0.320 0.000 1.711 19 C CB -1.358 26.322 27.740 -0.101 0.000 2.135 19 C HN 0.713 nan 8.230 nan 0.000 0.651 20 H N 0.876 119.925 119.070 -0.034 0.000 3.415 20 H HA -0.163 4.393 4.556 0.000 0.000 0.213 20 H C 0.640 175.963 175.328 -0.008 0.000 1.091 20 H CA 1.001 57.037 56.048 -0.021 0.000 1.182 20 H CB -2.121 27.630 29.762 -0.019 0.000 1.160 20 H HN 0.770 nan 8.280 nan 0.000 0.319 21 S N 0.795 116.527 115.700 0.054 0.000 2.632 21 S HA 0.502 4.972 4.470 0.000 0.000 0.267 21 S C -2.357 172.266 174.600 0.039 0.000 1.276 21 S CA -1.260 56.970 58.200 0.050 0.000 0.998 21 S CB 1.910 65.132 63.200 0.037 0.000 0.953 21 S HN 0.018 nan 8.310 nan 0.000 0.547 22 P HA 0.205 nan 4.420 nan 0.000 0.269 22 P C -0.212 177.110 177.300 0.037 0.000 1.215 22 P CA -0.156 62.966 63.100 0.037 0.000 0.780 22 P CB 0.346 32.067 31.700 0.036 0.000 0.898 23 T N -1.619 112.957 114.554 0.037 0.000 2.952 23 T HA 0.685 5.035 4.350 0.000 0.000 0.286 23 T C -0.381 174.354 174.700 0.058 0.000 1.024 23 T CA -0.756 61.367 62.100 0.038 0.000 1.029 23 T CB 1.248 70.130 68.868 0.023 0.000 1.094 23 T HN 0.283 nan 8.240 nan 0.000 0.515 24 S N -0.851 114.900 115.700 0.085 0.000 2.549 24 S HA 0.343 4.813 4.470 0.000 0.000 0.280 24 S C 0.419 175.149 174.600 0.216 0.000 1.109 24 S CA -0.695 57.578 58.200 0.121 0.000 0.905 24 S CB 1.858 65.127 63.200 0.115 0.000 1.081 24 S HN 0.819 nan 8.310 nan 0.000 0.477 25 E N 1.517 121.829 120.200 0.186 0.000 2.427 25 E HA 0.003 4.353 4.350 0.000 0.000 0.196 25 E C -0.047 176.651 176.600 0.163 0.000 1.028 25 E CA 0.161 56.698 56.400 0.228 0.000 0.864 25 E CB 0.095 29.858 29.700 0.105 0.000 0.813 25 E HN 0.423 nan 8.360 nan 0.000 0.514 26 N N 1.669 120.454 118.700 0.141 0.000 3.034 26 N HA -0.004 4.736 4.740 0.000 0.000 0.265 26 N C -1.361 174.224 175.510 0.125 0.000 1.166 26 N CA -0.156 52.919 53.050 0.042 0.000 1.081 26 N CB -0.027 38.483 38.487 0.037 0.000 1.378 26 N HN 0.198 nan 8.380 nan 0.000 0.520 27 W N 2.464 123.766 121.300 0.003 0.000 2.975 27 W HA 0.661 5.322 4.660 0.000 0.000 0.342 27 W C -1.369 175.153 176.519 0.004 0.000 1.168 27 W CA -0.888 56.461 57.345 0.006 0.000 1.141 27 W CB 0.753 30.216 29.460 0.005 0.000 1.445 27 W HN -0.200 nan 8.180 nan 0.000 0.560 28 I N 1.760 122.510 120.570 0.301 0.000 2.656 28 I HA 0.620 4.791 4.170 0.000 0.000 0.292 28 I C 0.531 176.813 176.117 0.277 0.000 1.144 28 I CA -0.209 61.165 61.300 0.123 0.000 1.038 28 I CB 0.980 39.004 38.000 0.040 0.000 1.244 28 I HN 0.829 nan 8.210 nan 0.000 0.420 29 G N 4.297 113.232 108.800 0.224 0.000 2.712 29 G HA2 0.109 4.069 3.960 0.000 0.000 0.686 29 G HA3 0.109 4.069 3.960 0.000 0.000 0.686 29 G C -1.833 173.257 174.900 0.316 0.000 1.321 29 G CA -0.758 44.468 45.100 0.210 0.000 0.813 29 G HN 0.761 nan 8.290 nan 0.000 0.599 30 L N 0.937 122.281 121.223 0.202 0.000 2.438 30 L HA 0.898 5.238 4.340 0.000 0.000 0.270 30 L C -1.066 175.862 176.870 0.095 0.000 0.972 30 L CA -1.184 53.752 54.840 0.160 0.000 0.831 30 L CB 1.789 43.949 42.059 0.167 0.000 1.273 30 L HN 1.289 nan 8.230 nan 0.000 0.405 31 L N 6.593 127.867 121.223 0.086 0.000 2.372 31 L HA 0.623 4.963 4.340 0.000 0.000 0.273 31 L C -1.343 175.592 176.870 0.107 0.000 0.989 31 L CA -0.169 54.719 54.840 0.081 0.000 0.841 31 L CB 1.279 43.377 42.059 0.065 0.000 1.225 31 L HN 0.558 nan 8.230 nan 0.000 0.414 32 I N 5.986 126.599 120.570 0.071 0.000 2.304 32 I HA 0.326 4.496 4.170 0.000 0.000 0.291 32 I C -0.480 175.685 176.117 0.079 0.000 1.018 32 I CA -0.794 60.546 61.300 0.067 0.000 1.260 32 I CB 1.536 39.551 38.000 0.025 0.000 1.390 32 I HN 0.259 nan 8.210 nan 0.000 0.475 33 V N 7.789 127.781 119.914 0.130 0.000 2.348 33 V HA 0.256 4.376 4.120 0.000 0.000 0.270 33 V C 0.944 177.088 176.094 0.084 0.000 1.037 33 V CA -0.063 62.295 62.300 0.098 0.000 0.872 33 V CB 1.346 33.235 31.823 0.110 0.000 1.002 33 V HN 0.682 nan 8.190 nan 0.000 0.464 34 I N 2.868 123.468 120.570 0.050 0.000 2.628 34 I HA 0.127 4.297 4.170 0.000 0.000 0.255 34 I C 0.959 177.098 176.117 0.036 0.000 1.119 34 I CA 0.735 62.058 61.300 0.039 0.000 1.448 34 I CB 0.245 38.260 38.000 0.025 0.000 1.133 34 I HN 0.577 nan 8.210 nan 0.000 0.438 35 N N 0.790 119.507 118.700 0.029 0.000 2.664 35 N HA 0.211 4.951 4.740 0.000 0.000 0.257 35 N C -2.178 173.342 175.510 0.017 0.000 1.108 35 N CA -2.029 51.034 53.050 0.022 0.000 0.822 35 N CB 1.437 39.933 38.487 0.014 0.000 1.199 35 N HN -0.181 nan 8.380 nan 0.000 0.529 36 P HA -0.067 nan 4.420 nan 0.000 0.215 36 P C 0.674 177.973 177.300 -0.001 0.000 1.153 36 P CA 1.211 64.316 63.100 0.007 0.000 0.853 36 P CB 0.631 32.340 31.700 0.015 0.000 0.788 37 E N -0.141 120.061 120.200 0.003 0.000 2.118 37 E HA -0.152 4.198 4.350 0.000 0.000 0.195 37 E C 1.663 178.262 176.600 -0.002 0.000 0.992 37 E CA 1.306 57.706 56.400 -0.000 0.000 0.804 37 E CB -0.516 29.186 29.700 0.002 0.000 0.741 37 E HN 0.304 nan 8.360 nan 0.000 0.458 38 K N -0.282 120.118 120.400 0.000 0.000 2.353 38 K HA 0.189 4.509 4.320 0.000 0.000 0.195 38 K C 0.282 176.880 176.600 -0.002 0.000 1.031 38 K CA -0.040 56.247 56.287 -0.000 0.000 1.079 38 K CB 0.797 33.298 32.500 0.002 0.000 0.857 38 K HN -0.104 nan 8.250 nan 0.000 0.535 39 S N 1.476 117.173 115.700 -0.004 0.000 2.416 39 S HA 0.043 4.513 4.470 0.000 0.000 0.287 39 S C 0.921 175.513 174.600 -0.013 0.000 1.139 39 S CA -0.399 57.796 58.200 -0.007 0.000 1.058 39 S CB 1.056 64.251 63.200 -0.007 0.000 0.967 39 S HN 0.265 nan 8.310 nan 0.000 0.495 40 E N 4.226 124.419 120.200 -0.011 0.000 2.106 40 E HA -0.106 4.244 4.350 0.000 0.000 0.192 40 E C 1.430 178.018 176.600 -0.019 0.000 0.984 40 E CA 1.235 57.627 56.400 -0.014 0.000 0.806 40 E CB -0.048 29.647 29.700 -0.009 0.000 0.750 40 E HN 0.904 nan 8.360 nan 0.000 0.458 41 I N 0.909 121.468 120.570 -0.018 0.000 2.226 41 I HA -0.257 3.913 4.170 0.000 0.000 0.245 41 I C 2.595 178.687 176.117 -0.042 0.000 1.100 41 I CA 0.959 62.245 61.300 -0.023 0.000 1.374 41 I CB -0.396 37.595 38.000 -0.015 0.000 1.057 41 I HN 0.177 nan 8.210 nan 0.000 0.413 42 A N 0.992 123.784 122.820 -0.048 0.000 1.917 42 A HA -0.264 4.056 4.320 0.000 0.000 0.219 42 A C 2.323 179.858 177.584 -0.082 0.000 1.182 42 A CA 1.903 53.891 52.037 -0.083 0.000 0.633 42 A CB -0.518 18.441 19.000 -0.068 0.000 0.819 42 A HN 0.340 nan 8.150 nan 0.000 0.448 43 K N -0.461 119.908 120.400 -0.052 0.000 2.057 43 K HA -0.117 4.203 4.320 0.000 0.000 0.207 43 K C 1.985 178.558 176.600 -0.045 0.000 1.049 43 K CA 1.367 57.627 56.287 -0.045 0.000 0.931 43 K CB -0.116 32.367 32.500 -0.029 0.000 0.714 43 K HN 0.220 nan 8.250 nan 0.000 0.440 44 K N 0.336 120.712 120.400 -0.039 0.000 2.147 44 K HA -0.086 4.234 4.320 0.000 0.000 0.205 44 K C 1.825 178.398 176.600 -0.044 0.000 1.049 44 K CA 1.190 57.456 56.287 -0.034 0.000 0.936 44 K CB -0.123 32.362 32.500 -0.025 0.000 0.722 44 K HN 0.145 nan 8.250 nan 0.000 0.446 45 A N 0.154 122.934 122.820 -0.066 0.000 2.251 45 A HA 0.266 4.587 4.320 0.000 0.000 0.209 45 A C 1.254 178.773 177.584 -0.108 0.000 1.187 45 A CA 0.823 52.808 52.037 -0.087 0.000 0.823 45 A CB -0.235 18.694 19.000 -0.119 0.000 0.846 45 A HN 0.347 nan 8.150 nan 0.000 0.486 46 G N -0.558 108.187 108.800 -0.092 0.000 2.176 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 46 G C -0.007 174.818 174.900 -0.126 0.000 1.024 46 G CA 0.462 45.511 45.100 -0.085 0.000 0.755 46 G HN 0.499 nan 8.290 nan 0.000 0.507 47 I N 1.004 121.467 120.570 -0.180 0.000 2.336 47 I HA 0.364 4.534 4.170 0.000 0.000 0.292 47 I C 0.506 176.548 176.117 -0.124 0.000 0.991 47 I CA -0.422 60.727 61.300 -0.251 0.000 1.227 47 I CB 1.455 39.160 38.000 -0.493 0.000 1.366 47 I HN 0.211 nan 8.210 nan 0.000 0.466 48 D N 6.250 126.612 120.400 -0.064 0.000 2.503 48 D HA 0.189 4.829 4.640 0.000 0.000 0.218 48 D C -0.038 176.271 176.300 0.016 0.000 1.183 48 D CA 0.039 54.026 54.000 -0.022 0.000 0.827 48 D CB 0.739 41.528 40.800 -0.020 0.000 1.034 48 D HN 0.371 nan 8.370 nan 0.000 0.510 49 I N 0.783 121.390 120.570 0.062 0.000 2.582 49 I HA 0.293 4.463 4.170 0.000 0.000 0.292 49 I C -0.578 175.660 176.117 0.202 0.000 1.066 49 I CA -1.097 60.265 61.300 0.102 0.000 1.053 49 I CB 1.975 40.014 38.000 0.066 0.000 1.241 49 I HN -0.152 nan 8.210 nan 0.000 0.421 50 K N 6.142 126.631 120.400 0.149 0.000 2.414 50 K HA 0.658 4.978 4.320 0.000 0.000 0.272 50 K C -0.156 176.586 176.600 0.236 0.000 0.993 50 K CA 0.221 56.611 56.287 0.172 0.000 0.964 50 K CB 0.788 33.345 32.500 0.095 0.000 0.925 50 K HN 0.888 nan 8.250 nan 0.000 0.487 51 G N 1.129 110.057 108.800 0.213 0.000 2.356 51 G HA2 0.122 4.082 3.960 0.000 0.000 0.288 51 G HA3 0.122 4.082 3.960 0.000 0.000 0.288 51 G C -1.818 173.021 174.900 -0.102 0.000 1.302 51 G CA -1.123 43.995 45.100 0.031 0.000 0.887 51 G HN 0.537 nan 8.290 nan 0.000 0.521 52 K N -0.298 119.812 120.400 -0.484 0.000 2.221 52 K HA 0.692 5.012 4.320 0.000 0.000 0.258 52 K C -1.582 174.613 176.600 -0.674 0.000 0.944 52 K CA -0.575 55.491 56.287 -0.368 0.000 0.823 52 K CB 2.087 34.384 32.500 -0.339 0.000 1.113 52 K HN 0.481 nan 8.250 nan 0.000 0.431 53 Y N 0.179 120.337 120.300 -0.237 0.000 2.512 53 Y HA 0.497 5.047 4.550 0.000 0.000 0.348 53 Y C 0.091 175.862 175.900 -0.216 0.000 0.990 53 Y CA -1.234 56.736 58.100 -0.218 0.000 1.033 53 Y CB 2.001 40.410 38.460 -0.085 0.000 1.259 53 Y HN 0.661 nan 8.280 nan 0.000 0.461 54 A N 2.083 124.840 122.820 -0.106 0.000 2.313 54 A HA 0.420 4.740 4.320 0.000 0.000 0.261 54 A C 0.557 178.222 177.584 0.134 0.000 1.090 54 A CA -0.264 51.790 52.037 0.028 0.000 0.807 54 A CB 0.333 19.373 19.000 0.066 0.000 1.055 54 A HN 0.995 nan 8.150 nan 0.000 0.492 55 L N 0.294 121.622 121.223 0.175 0.000 2.298 55 L HA 0.110 4.450 4.340 0.000 0.000 0.209 55 L C 0.996 177.932 176.870 0.109 0.000 1.084 55 L CA 1.150 56.061 54.840 0.118 0.000 0.816 55 L CB -0.143 41.977 42.059 0.101 0.000 0.967 55 L HN 0.846 nan 8.230 nan 0.000 0.460 56 S N -1.107 114.680 115.700 0.145 0.000 2.579 56 S HA 0.750 5.220 4.470 0.000 0.000 0.272 56 S C -0.902 173.800 174.600 0.170 0.000 1.141 56 S CA -0.690 57.584 58.200 0.123 0.000 0.843 56 S CB 2.591 65.844 63.200 0.088 0.000 1.122 56 S HN -0.179 nan 8.310 nan 0.000 0.468 57 V N 1.220 121.216 119.914 0.137 0.000 3.012 57 V HA 0.696 4.816 4.120 0.000 0.000 0.307 57 V C -0.639 175.519 176.094 0.107 0.000 1.166 57 V CA -0.706 61.689 62.300 0.159 0.000 0.974 57 V CB 2.097 34.007 31.823 0.145 0.000 1.040 57 V HN 1.015 nan 8.190 nan 0.000 0.428 58 K N 1.158 121.620 120.400 0.102 0.000 2.509 58 K HA 0.548 4.868 4.320 0.000 0.000 0.266 58 K C -0.598 176.043 176.600 0.068 0.000 0.987 58 K CA -0.875 55.454 56.287 0.070 0.000 0.868 58 K CB 3.084 35.614 32.500 0.050 0.000 1.421 58 K HN 0.790 nan 8.250 nan 0.000 0.444 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 0.036 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000