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_B 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 0.000 176.489 176.300 0.316 0.000 1.140 1 M CA 0.000 55.410 55.300 0.184 0.000 0.988 1 M CB 0.000 32.732 32.600 0.219 0.000 1.302 2 R N 2.178 122.735 120.500 0.094 0.000 2.919 2 R HA 1.028 5.368 4.340 0.000 0.000 0.260 2 R C -1.163 174.997 176.300 -0.233 0.000 1.067 2 R CA -1.063 55.084 56.100 0.079 0.000 1.003 2 R CB 2.082 32.422 30.300 0.067 0.000 1.192 2 R HN 0.773 nan 8.270 nan 0.000 0.488 3 A N 0.387 123.099 122.820 -0.180 0.000 2.393 3 A HA 0.375 4.695 4.320 0.000 0.000 0.306 3 A C -0.647 176.901 177.584 -0.060 0.000 1.050 3 A CA -0.689 51.181 52.037 -0.278 0.000 0.724 3 A CB 1.364 20.130 19.000 -0.390 0.000 1.248 3 A HN 0.869 nan 8.150 nan 0.000 0.424 4 C N 3.196 122.478 119.300 -0.030 0.000 2.596 4 C HA 0.170 4.630 4.460 0.000 0.000 0.414 4 C C 1.817 176.833 174.990 0.043 0.000 1.396 4 C CA 0.028 59.063 59.018 0.027 0.000 1.698 4 C CB -1.609 26.163 27.740 0.054 0.000 2.572 4 C HN 0.785 nan 8.230 nan 0.000 0.604 5 L N 4.250 125.501 121.223 0.047 0.000 2.275 5 L HA -0.077 4.264 4.340 0.000 0.000 0.215 5 L C 2.558 179.458 176.870 0.051 0.000 1.119 5 L CA 1.385 56.258 54.840 0.054 0.000 0.790 5 L CB -0.497 41.592 42.059 0.049 0.000 0.919 5 L HN 0.796 nan 8.230 nan 0.000 0.443 6 K N -0.422 120.006 120.400 0.047 0.000 2.172 6 K HA -0.048 4.272 4.320 0.000 0.000 0.203 6 K C 1.935 178.568 176.600 0.054 0.000 1.040 6 K CA 1.195 57.508 56.287 0.043 0.000 0.974 6 K CB 0.288 32.809 32.500 0.034 0.000 0.857 6 K HN 0.483 nan 8.250 nan 0.000 0.464 7 C N -0.259 119.085 119.300 0.074 0.000 3.183 7 C HA 0.477 4.938 4.460 0.000 0.000 0.285 7 C C 0.437 175.552 174.990 0.210 0.000 1.313 7 C CA -0.476 58.612 59.018 0.116 0.000 1.711 7 C CB -0.174 27.637 27.740 0.119 0.000 2.135 7 C HN 0.538 nan 8.230 nan 0.000 0.651 8 K N -1.872 118.618 120.400 0.150 0.000 3.547 8 K HA -0.280 4.040 4.320 0.000 0.000 0.309 8 K C -0.092 176.557 176.600 0.083 0.000 1.324 8 K CA 1.039 57.403 56.287 0.128 0.000 0.988 8 K CB -2.141 30.450 32.500 0.153 0.000 1.261 8 K HN 0.742 nan 8.250 nan 0.000 0.444 9 Y N 1.990 122.251 120.300 -0.066 0.000 2.712 9 Y HA 0.061 4.612 4.550 0.001 0.000 0.333 9 Y C 0.482 176.131 175.900 -0.418 0.000 1.225 9 Y CA 0.394 58.224 58.100 -0.449 0.000 1.499 9 Y CB 0.426 38.678 38.460 -0.347 0.000 1.288 9 Y HN 0.042 nan 8.280 nan 0.000 0.575 10 L N 6.507 127.135 121.223 -0.991 0.000 2.292 10 L HA 0.496 4.836 4.340 0.000 0.000 0.284 10 L C 0.182 176.657 176.870 -0.657 0.000 1.065 10 L CA -0.280 54.086 54.840 -0.790 0.000 0.806 10 L CB 1.369 42.931 42.059 -0.829 0.000 1.175 10 L HN 0.755 nan 8.230 nan 0.000 0.431 11 T N 0.421 114.770 114.554 -0.342 0.000 2.830 11 T HA 0.204 4.554 4.350 0.000 0.000 0.322 11 T C 0.210 174.863 174.700 -0.078 0.000 1.501 11 T CA -0.655 61.349 62.100 -0.161 0.000 1.036 11 T CB 1.291 70.157 68.868 -0.003 0.000 1.379 11 T HN 0.549 nan 8.240 nan 0.000 0.493 12 N N 1.444 120.121 118.700 -0.037 0.000 2.457 12 N HA 0.020 4.760 4.740 0.000 0.000 0.180 12 N C 0.202 175.717 175.510 0.009 0.000 1.050 12 N CA 0.310 53.358 53.050 -0.003 0.000 0.906 12 N CB -0.033 38.455 38.487 0.002 0.000 0.968 12 N HN 0.610 nan 8.380 nan 0.000 0.445 13 D N 1.323 121.728 120.400 0.009 0.000 2.443 13 D HA -0.017 4.623 4.640 0.000 0.000 0.239 13 D C 0.672 176.984 176.300 0.021 0.000 1.136 13 D CA 0.238 54.249 54.000 0.018 0.000 0.879 13 D CB 0.963 41.777 40.800 0.023 0.000 1.195 13 D HN 0.183 nan 8.370 nan 0.000 0.443 14 E N 1.549 121.764 120.200 0.024 0.000 2.478 14 E HA 0.051 4.401 4.350 0.000 0.000 0.198 14 E C 0.142 176.759 176.600 0.029 0.000 1.046 14 E CA 0.484 56.901 56.400 0.028 0.000 0.870 14 E CB 0.429 30.145 29.700 0.027 0.000 0.818 14 E HN 0.416 nan 8.360 nan 0.000 0.527 15 I N 0.425 121.010 120.570 0.027 0.000 2.533 15 I HA 0.140 4.310 4.170 0.000 0.000 0.290 15 I C -0.485 175.637 176.117 0.009 0.000 1.056 15 I CA -1.113 60.204 61.300 0.028 0.000 1.057 15 I CB 2.057 40.082 38.000 0.041 0.000 1.240 15 I HN -0.013 nan 8.210 nan 0.000 0.423 16 C N 8.220 127.513 119.300 -0.012 0.000 2.629 16 C HA 0.224 4.684 4.460 0.000 0.000 0.410 16 C C -1.028 173.860 174.990 -0.169 0.000 1.339 16 C CA -1.014 57.967 59.018 -0.061 0.000 1.810 16 C CB 0.194 27.892 27.740 -0.071 0.000 2.549 16 C HN 0.593 nan 8.230 nan 0.000 0.589 17 P HA -0.006 nan 4.420 nan 0.000 0.226 17 P C 1.169 178.232 177.300 -0.395 0.000 1.153 17 P CA 1.287 64.238 63.100 -0.248 0.000 0.777 17 P CB 0.066 31.642 31.700 -0.206 0.000 0.794 18 I N -0.627 119.651 120.570 -0.486 0.000 2.364 18 I HA -0.103 4.068 4.170 0.000 0.000 0.241 18 I C 2.024 177.841 176.117 -0.500 0.000 1.082 18 I CA 1.415 62.449 61.300 -0.444 0.000 1.401 18 I CB -0.394 37.365 38.000 -0.403 0.000 1.126 18 I HN 0.079 nan 8.210 nan 0.000 0.429 19 C N -1.708 117.323 119.300 -0.448 0.000 3.336 19 C HA 0.400 4.860 4.460 0.000 0.000 0.291 19 C C 0.996 175.849 174.990 -0.228 0.000 1.363 19 C CA -0.348 58.480 59.018 -0.317 0.000 1.737 19 C CB -1.291 26.389 27.740 -0.100 0.000 2.274 19 C HN 0.707 nan 8.230 nan 0.000 0.663 20 H N 0.946 119.996 119.070 -0.034 0.000 3.395 20 H HA -0.167 4.389 4.556 0.001 0.000 0.222 20 H C 0.671 175.995 175.328 -0.007 0.000 1.099 20 H CA 1.044 57.080 56.048 -0.021 0.000 1.182 20 H CB -2.103 27.648 29.762 -0.018 0.000 1.188 20 H HN 0.781 nan 8.280 nan 0.000 0.317 21 S N 0.789 116.520 115.700 0.052 0.000 2.632 21 S HA 0.495 4.965 4.470 0.000 0.000 0.267 21 S C -2.339 172.284 174.600 0.039 0.000 1.276 21 S CA -1.231 56.998 58.200 0.049 0.000 0.998 21 S CB 1.916 65.138 63.200 0.037 0.000 0.953 21 S HN 0.018 nan 8.310 nan 0.000 0.547 22 P HA 0.217 nan 4.420 nan 0.000 0.269 22 P C -0.246 177.076 177.300 0.037 0.000 1.215 22 P CA -0.173 62.949 63.100 0.037 0.000 0.780 22 P CB 0.375 32.097 31.700 0.037 0.000 0.898 23 T N -1.755 112.821 114.554 0.038 0.000 2.950 23 T HA 0.693 5.043 4.350 0.000 0.000 0.288 23 T C -0.424 174.312 174.700 0.059 0.000 1.035 23 T CA -0.761 61.362 62.100 0.039 0.000 1.028 23 T CB 1.275 70.158 68.868 0.025 0.000 1.109 23 T HN 0.275 nan 8.240 nan 0.000 0.514 24 S N -0.829 114.923 115.700 0.087 0.000 2.549 24 S HA 0.345 4.815 4.470 0.000 0.000 0.280 24 S C 0.426 175.156 174.600 0.218 0.000 1.109 24 S CA -0.692 57.581 58.200 0.122 0.000 0.905 24 S CB 1.851 65.120 63.200 0.116 0.000 1.081 24 S HN 0.818 nan 8.310 nan 0.000 0.477 25 E N 1.518 121.829 120.200 0.186 0.000 2.427 25 E HA 0.001 4.352 4.350 0.000 0.000 0.196 25 E C -0.062 176.632 176.600 0.156 0.000 1.028 25 E CA 0.166 56.701 56.400 0.225 0.000 0.864 25 E CB 0.092 29.854 29.700 0.103 0.000 0.813 25 E HN 0.413 nan 8.360 nan 0.000 0.514 26 N N 1.680 120.464 118.700 0.139 0.000 3.034 26 N HA -0.002 4.738 4.740 0.000 0.000 0.265 26 N C -1.400 174.187 175.510 0.129 0.000 1.166 26 N CA -0.163 52.913 53.050 0.044 0.000 1.081 26 N CB -0.014 38.495 38.487 0.037 0.000 1.378 26 N HN 0.195 nan 8.380 nan 0.000 0.520 27 W N 2.653 123.955 121.300 0.004 0.000 2.962 27 W HA 0.644 5.304 4.660 0.000 0.000 0.341 27 W C -1.455 175.067 176.519 0.004 0.000 1.155 27 W CA -0.884 56.465 57.345 0.007 0.000 1.165 27 W CB 0.750 30.214 29.460 0.006 0.000 1.435 27 W HN -0.194 nan 8.180 nan 0.000 0.546 28 I N 1.938 122.684 120.570 0.292 0.000 2.656 28 I HA 0.643 4.813 4.170 0.000 0.000 0.292 28 I C 0.561 176.844 176.117 0.277 0.000 1.144 28 I CA -0.223 61.152 61.300 0.125 0.000 1.038 28 I CB 0.977 39.002 38.000 0.041 0.000 1.244 28 I HN 0.828 nan 8.210 nan 0.000 0.420 29 G N 4.342 113.280 108.800 0.230 0.000 2.712 29 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 29 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 29 G C -1.827 173.260 174.900 0.313 0.000 1.321 29 G CA -0.762 44.465 45.100 0.212 0.000 0.813 29 G HN 0.766 nan 8.290 nan 0.000 0.599 30 L N 0.900 122.243 121.223 0.200 0.000 2.438 30 L HA 0.893 5.234 4.340 0.000 0.000 0.270 30 L C -1.100 175.826 176.870 0.094 0.000 0.972 30 L CA -1.156 53.778 54.840 0.157 0.000 0.831 30 L CB 1.784 43.943 42.059 0.167 0.000 1.273 30 L HN 1.300 nan 8.230 nan 0.000 0.405 31 L N 6.538 127.811 121.223 0.084 0.000 2.372 31 L HA 0.637 4.977 4.340 0.000 0.000 0.273 31 L C -1.366 175.568 176.870 0.106 0.000 0.989 31 L CA -0.170 54.718 54.840 0.081 0.000 0.841 31 L CB 1.364 43.464 42.059 0.068 0.000 1.225 31 L HN 0.568 nan 8.230 nan 0.000 0.414 32 I N 6.036 126.648 120.570 0.069 0.000 2.312 32 I HA 0.337 4.508 4.170 0.000 0.000 0.290 32 I C -0.525 175.639 176.117 0.078 0.000 1.008 32 I CA -0.807 60.530 61.300 0.063 0.000 1.226 32 I CB 1.609 39.622 38.000 0.022 0.000 1.371 32 I HN 0.264 nan 8.210 nan 0.000 0.468 33 V N 7.745 127.738 119.914 0.131 0.000 2.348 33 V HA 0.256 4.376 4.120 0.000 0.000 0.270 33 V C 0.971 177.115 176.094 0.083 0.000 1.037 33 V CA -0.055 62.306 62.300 0.101 0.000 0.872 33 V CB 1.308 33.203 31.823 0.121 0.000 1.002 33 V HN 0.683 nan 8.190 nan 0.000 0.464 34 I N 2.861 123.460 120.570 0.049 0.000 2.628 34 I HA 0.126 4.296 4.170 0.000 0.000 0.255 34 I C 0.939 177.077 176.117 0.035 0.000 1.119 34 I CA 0.737 62.060 61.300 0.038 0.000 1.448 34 I CB 0.247 38.261 38.000 0.024 0.000 1.133 34 I HN 0.585 nan 8.210 nan 0.000 0.438 35 N N 0.753 119.470 118.700 0.029 0.000 2.664 35 N HA 0.207 4.947 4.740 0.000 0.000 0.257 35 N C -2.205 173.316 175.510 0.018 0.000 1.108 35 N CA -1.945 51.119 53.050 0.023 0.000 0.822 35 N CB 1.456 39.952 38.487 0.015 0.000 1.199 35 N HN -0.193 nan 8.380 nan 0.000 0.529 36 P HA -0.060 nan 4.420 nan 0.000 0.215 36 P C 0.664 177.964 177.300 0.001 0.000 1.153 36 P CA 1.205 64.311 63.100 0.010 0.000 0.853 36 P CB 0.643 32.354 31.700 0.018 0.000 0.788 37 E N -0.178 120.024 120.200 0.004 0.000 2.110 37 E HA -0.140 4.211 4.350 0.000 0.000 0.193 37 E C 1.662 178.261 176.600 -0.001 0.000 0.988 37 E CA 1.259 57.659 56.400 0.001 0.000 0.804 37 E CB -0.500 29.201 29.700 0.003 0.000 0.745 37 E HN 0.296 nan 8.360 nan 0.000 0.458 38 K N -0.264 120.137 120.400 0.001 0.000 2.353 38 K HA 0.189 4.509 4.320 0.000 0.000 0.195 38 K C 0.287 176.887 176.600 -0.001 0.000 1.031 38 K CA -0.042 56.245 56.287 0.000 0.000 1.079 38 K CB 0.780 33.282 32.500 0.003 0.000 0.857 38 K HN -0.103 nan 8.250 nan 0.000 0.535 39 S N 1.405 117.104 115.700 -0.003 0.000 2.439 39 S HA 0.048 4.518 4.470 0.000 0.000 0.282 39 S C 0.910 175.503 174.600 -0.012 0.000 1.170 39 S CA -0.421 57.776 58.200 -0.005 0.000 1.054 39 S CB 1.144 64.341 63.200 -0.005 0.000 0.956 39 S HN 0.264 nan 8.310 nan 0.000 0.490 40 E N 4.230 124.424 120.200 -0.010 0.000 2.106 40 E HA -0.098 4.252 4.350 0.000 0.000 0.192 40 E C 1.437 178.027 176.600 -0.018 0.000 0.984 40 E CA 1.200 57.592 56.400 -0.013 0.000 0.806 40 E CB -0.059 29.636 29.700 -0.008 0.000 0.750 40 E HN 0.906 nan 8.360 nan 0.000 0.458 41 I N 0.988 121.548 120.570 -0.016 0.000 2.226 41 I HA -0.266 3.904 4.170 0.000 0.000 0.245 41 I C 2.607 178.700 176.117 -0.040 0.000 1.100 41 I CA 0.997 62.284 61.300 -0.022 0.000 1.374 41 I CB -0.419 37.573 38.000 -0.013 0.000 1.057 41 I HN 0.176 nan 8.210 nan 0.000 0.413 42 A N 1.012 123.805 122.820 -0.045 0.000 1.883 42 A HA -0.255 4.065 4.320 0.000 0.000 0.217 42 A C 2.330 179.866 177.584 -0.079 0.000 1.186 42 A CA 1.861 53.851 52.037 -0.078 0.000 0.624 42 A CB -0.519 18.444 19.000 -0.062 0.000 0.822 42 A HN 0.335 nan 8.150 nan 0.000 0.444 43 K N -0.428 119.942 120.400 -0.051 0.000 2.063 43 K HA -0.132 4.188 4.320 0.000 0.000 0.208 43 K C 1.970 178.544 176.600 -0.044 0.000 1.048 43 K CA 1.431 57.692 56.287 -0.044 0.000 0.928 43 K CB -0.117 32.366 32.500 -0.028 0.000 0.713 43 K HN 0.219 nan 8.250 nan 0.000 0.442 44 K N 0.246 120.623 120.400 -0.038 0.000 2.209 44 K HA -0.066 4.254 4.320 0.000 0.000 0.204 44 K C 1.806 178.379 176.600 -0.044 0.000 1.048 44 K CA 1.096 57.363 56.287 -0.033 0.000 0.940 44 K CB -0.069 32.417 32.500 -0.024 0.000 0.729 44 K HN 0.141 nan 8.250 nan 0.000 0.451 45 A N 0.217 122.998 122.820 -0.066 0.000 2.251 45 A HA 0.257 4.577 4.320 0.000 0.000 0.209 45 A C 1.230 178.749 177.584 -0.109 0.000 1.187 45 A CA 0.803 52.787 52.037 -0.088 0.000 0.823 45 A CB -0.257 18.671 19.000 -0.120 0.000 0.846 45 A HN 0.339 nan 8.150 nan 0.000 0.486 46 G N -0.509 108.236 108.800 -0.092 0.000 2.198 46 G HA2 -0.236 3.725 3.960 0.000 0.000 0.260 46 G HA3 -0.236 3.725 3.960 0.000 0.000 0.260 46 G C -0.021 174.801 174.900 -0.129 0.000 1.025 46 G CA 0.489 45.537 45.100 -0.087 0.000 0.769 46 G HN 0.501 nan 8.290 nan 0.000 0.507 47 I N 0.895 121.357 120.570 -0.179 0.000 2.336 47 I HA 0.357 4.528 4.170 0.000 0.000 0.292 47 I C 0.454 176.499 176.117 -0.121 0.000 0.991 47 I CA -0.494 60.655 61.300 -0.250 0.000 1.227 47 I CB 1.493 39.206 38.000 -0.478 0.000 1.366 47 I HN 0.212 nan 8.210 nan 0.000 0.466 48 D N 6.212 126.574 120.400 -0.062 0.000 2.503 48 D HA 0.189 4.829 4.640 0.000 0.000 0.218 48 D C -0.021 176.289 176.300 0.017 0.000 1.183 48 D CA 0.045 54.033 54.000 -0.020 0.000 0.827 48 D CB 0.760 41.549 40.800 -0.019 0.000 1.034 48 D HN 0.362 nan 8.370 nan 0.000 0.510 49 I N 0.894 121.502 120.570 0.063 0.000 2.582 49 I HA 0.280 4.451 4.170 0.000 0.000 0.292 49 I C -0.477 175.763 176.117 0.205 0.000 1.066 49 I CA -1.095 60.268 61.300 0.105 0.000 1.053 49 I CB 1.889 39.931 38.000 0.070 0.000 1.241 49 I HN -0.153 nan 8.210 nan 0.000 0.421 50 K N 6.179 126.669 120.400 0.150 0.000 2.469 50 K HA 0.618 4.938 4.320 0.000 0.000 0.274 50 K C -0.150 176.589 176.600 0.230 0.000 0.983 50 K CA 0.231 56.621 56.287 0.171 0.000 0.974 50 K CB 0.676 33.233 32.500 0.094 0.000 0.913 50 K HN 0.884 nan 8.250 nan 0.000 0.493 51 G N 1.117 110.035 108.800 0.197 0.000 2.359 51 G HA2 0.118 4.079 3.960 0.000 0.000 0.293 51 G HA3 0.118 4.079 3.960 0.000 0.000 0.293 51 G C -1.816 173.004 174.900 -0.133 0.000 1.300 51 G CA -1.133 43.969 45.100 0.004 0.000 0.888 51 G HN 0.540 nan 8.290 nan 0.000 0.541 52 K N -0.328 119.773 120.400 -0.498 0.000 2.164 52 K HA 0.701 5.021 4.320 0.000 0.000 0.258 52 K C -1.543 174.632 176.600 -0.708 0.000 0.951 52 K CA -0.572 55.483 56.287 -0.387 0.000 0.844 52 K CB 1.994 34.285 32.500 -0.348 0.000 1.099 52 K HN 0.481 nan 8.250 nan 0.000 0.435 53 Y N 0.097 120.252 120.300 -0.241 0.000 2.512 53 Y HA 0.491 5.041 4.550 0.000 0.000 0.348 53 Y C 0.015 175.786 175.900 -0.214 0.000 0.990 53 Y CA -1.241 56.727 58.100 -0.220 0.000 1.033 53 Y CB 2.010 40.418 38.460 -0.087 0.000 1.259 53 Y HN 0.660 nan 8.280 nan 0.000 0.461 54 A N 2.083 124.843 122.820 -0.100 0.000 2.313 54 A HA 0.439 4.759 4.320 0.000 0.000 0.261 54 A C 0.558 178.221 177.584 0.131 0.000 1.090 54 A CA -0.313 51.738 52.037 0.023 0.000 0.807 54 A CB 0.342 19.373 19.000 0.051 0.000 1.055 54 A HN 0.993 nan 8.150 nan 0.000 0.492 55 L N 0.405 121.731 121.223 0.172 0.000 2.307 55 L HA 0.104 4.445 4.340 0.000 0.000 0.211 55 L C 0.944 177.879 176.870 0.108 0.000 1.099 55 L CA 1.166 56.076 54.840 0.117 0.000 0.816 55 L CB -0.203 41.916 42.059 0.100 0.000 0.952 55 L HN 0.843 nan 8.230 nan 0.000 0.455 56 S N -1.184 114.604 115.700 0.145 0.000 2.550 56 S HA 0.732 5.203 4.470 0.000 0.000 0.270 56 S C -0.937 173.764 174.600 0.169 0.000 1.145 56 S CA -0.726 57.547 58.200 0.123 0.000 0.852 56 S CB 2.464 65.718 63.200 0.088 0.000 1.119 56 S HN -0.184 nan 8.310 nan 0.000 0.465 57 V N 1.281 121.277 119.914 0.136 0.000 2.971 57 V HA 0.724 4.844 4.120 0.000 0.000 0.309 57 V C -0.623 175.534 176.094 0.106 0.000 1.130 57 V CA -0.727 61.668 62.300 0.158 0.000 0.964 57 V CB 2.127 34.038 31.823 0.146 0.000 1.029 57 V HN 1.029 nan 8.190 nan 0.000 0.427 58 K N 0.961 121.422 120.400 0.102 0.000 2.533 58 K HA 0.532 4.852 4.320 0.000 0.000 0.272 58 K C -0.678 175.963 176.600 0.068 0.000 0.985 58 K CA -0.866 55.463 56.287 0.069 0.000 0.876 58 K CB 3.127 35.657 32.500 0.050 0.000 1.452 58 K HN 0.802 nan 8.250 nan 0.000 0.439 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