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_D 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 0.000 176.487 176.300 0.312 0.000 1.140 1 M CA 0.000 55.410 55.300 0.184 0.000 0.988 1 M CB 0.000 32.733 32.600 0.222 0.000 1.302 2 R N 2.192 122.747 120.500 0.092 0.000 2.919 2 R HA 1.032 5.372 4.340 0.000 0.000 0.260 2 R C -1.176 174.982 176.300 -0.236 0.000 1.067 2 R CA -1.071 55.075 56.100 0.076 0.000 1.003 2 R CB 2.088 32.427 30.300 0.066 0.000 1.192 2 R HN 0.777 nan 8.270 nan 0.000 0.488 3 A N 0.372 123.080 122.820 -0.186 0.000 2.393 3 A HA 0.387 4.707 4.320 0.000 0.000 0.306 3 A C -0.678 176.866 177.584 -0.067 0.000 1.050 3 A CA -0.701 51.163 52.037 -0.289 0.000 0.724 3 A CB 1.371 20.115 19.000 -0.426 0.000 1.248 3 A HN 0.871 nan 8.150 nan 0.000 0.424 4 C N 3.140 122.419 119.300 -0.035 0.000 2.596 4 C HA 0.209 4.669 4.460 0.000 0.000 0.414 4 C C 1.796 176.811 174.990 0.041 0.000 1.396 4 C CA -0.023 59.010 59.018 0.025 0.000 1.698 4 C CB -1.532 26.239 27.740 0.052 0.000 2.572 4 C HN 0.787 nan 8.230 nan 0.000 0.604 5 L N 4.136 125.387 121.223 0.046 0.000 2.275 5 L HA -0.069 4.271 4.340 0.000 0.000 0.215 5 L C 2.549 179.449 176.870 0.051 0.000 1.119 5 L CA 1.357 56.229 54.840 0.053 0.000 0.790 5 L CB -0.499 41.589 42.059 0.049 0.000 0.919 5 L HN 0.804 nan 8.230 nan 0.000 0.443 6 K N -0.479 119.949 120.400 0.047 0.000 2.225 6 K HA -0.038 4.282 4.320 0.000 0.000 0.204 6 K C 1.925 178.557 176.600 0.053 0.000 1.047 6 K CA 1.124 57.436 56.287 0.043 0.000 0.970 6 K CB 0.312 32.832 32.500 0.033 0.000 0.939 6 K HN 0.467 nan 8.250 nan 0.000 0.472 7 C N -0.011 119.332 119.300 0.072 0.000 3.183 7 C HA 0.474 4.934 4.460 0.000 0.000 0.285 7 C C 0.417 175.533 174.990 0.210 0.000 1.313 7 C CA -0.447 58.640 59.018 0.115 0.000 1.711 7 C CB -0.244 27.567 27.740 0.117 0.000 2.135 7 C HN 0.543 nan 8.230 nan 0.000 0.651 8 K N -1.849 118.640 120.400 0.150 0.000 3.500 8 K HA -0.279 4.041 4.320 0.000 0.000 0.313 8 K C -0.110 176.537 176.600 0.077 0.000 1.338 8 K CA 0.995 57.357 56.287 0.125 0.000 0.963 8 K CB -2.159 30.432 32.500 0.152 0.000 1.267 8 K HN 0.746 nan 8.250 nan 0.000 0.448 9 Y N 1.897 122.153 120.300 -0.073 0.000 2.712 9 Y HA 0.062 4.612 4.550 0.000 0.000 0.333 9 Y C 0.504 176.152 175.900 -0.420 0.000 1.225 9 Y CA 0.376 58.209 58.100 -0.444 0.000 1.499 9 Y CB 0.433 38.691 38.460 -0.337 0.000 1.288 9 Y HN 0.044 nan 8.280 nan 0.000 0.575 10 L N 6.514 127.132 121.223 -1.009 0.000 2.292 10 L HA 0.475 4.815 4.340 0.000 0.000 0.284 10 L C 0.186 176.661 176.870 -0.657 0.000 1.065 10 L CA -0.236 54.121 54.840 -0.805 0.000 0.806 10 L CB 1.273 42.828 42.059 -0.839 0.000 1.175 10 L HN 0.757 nan 8.230 nan 0.000 0.431 11 T N 0.515 114.865 114.554 -0.341 0.000 2.830 11 T HA 0.210 4.561 4.350 0.000 0.000 0.322 11 T C 0.213 174.866 174.700 -0.078 0.000 1.501 11 T CA -0.657 61.346 62.100 -0.161 0.000 1.036 11 T CB 1.306 70.172 68.868 -0.003 0.000 1.379 11 T HN 0.538 nan 8.240 nan 0.000 0.493 12 N N 1.474 120.152 118.700 -0.037 0.000 2.494 12 N HA 0.031 4.771 4.740 0.000 0.000 0.182 12 N C 0.147 175.662 175.510 0.009 0.000 1.076 12 N CA 0.275 53.323 53.050 -0.003 0.000 0.908 12 N CB -0.022 38.467 38.487 0.002 0.000 0.967 12 N HN 0.604 nan 8.380 nan 0.000 0.449 13 D N 1.275 121.680 120.400 0.009 0.000 2.414 13 D HA -0.011 4.629 4.640 0.000 0.000 0.242 13 D C 0.668 176.980 176.300 0.021 0.000 1.129 13 D CA 0.239 54.250 54.000 0.018 0.000 0.885 13 D CB 0.955 41.769 40.800 0.023 0.000 1.198 13 D HN 0.184 nan 8.370 nan 0.000 0.437 14 E N 1.571 121.786 120.200 0.024 0.000 2.482 14 E HA 0.070 4.420 4.350 0.000 0.000 0.196 14 E C 0.127 176.744 176.600 0.029 0.000 1.047 14 E CA 0.447 56.864 56.400 0.028 0.000 0.869 14 E CB 0.455 30.171 29.700 0.027 0.000 0.836 14 E HN 0.412 nan 8.360 nan 0.000 0.520 15 I N 0.567 121.154 120.570 0.027 0.000 2.533 15 I HA 0.134 4.304 4.170 0.000 0.000 0.290 15 I C -0.422 175.701 176.117 0.011 0.000 1.056 15 I CA -1.120 60.197 61.300 0.028 0.000 1.057 15 I CB 1.995 40.020 38.000 0.042 0.000 1.240 15 I HN -0.007 nan 8.210 nan 0.000 0.423 16 C N 8.525 127.820 119.300 -0.009 0.000 2.633 16 C HA 0.163 4.623 4.460 0.000 0.000 0.415 16 C C -0.944 173.948 174.990 -0.164 0.000 1.393 16 C CA -0.914 58.069 59.018 -0.059 0.000 1.700 16 C CB 0.089 27.786 27.740 -0.072 0.000 2.541 16 C HN 0.596 nan 8.230 nan 0.000 0.603 17 P HA -0.026 nan 4.420 nan 0.000 0.226 17 P C 1.205 178.269 177.300 -0.392 0.000 1.153 17 P CA 1.339 64.293 63.100 -0.243 0.000 0.777 17 P CB 0.061 31.637 31.700 -0.206 0.000 0.794 18 I N -0.521 119.758 120.570 -0.486 0.000 2.270 18 I HA -0.116 4.054 4.170 0.000 0.000 0.239 18 I C 2.096 177.906 176.117 -0.511 0.000 1.080 18 I CA 1.489 62.522 61.300 -0.444 0.000 1.383 18 I CB -0.469 37.291 38.000 -0.399 0.000 1.097 18 I HN 0.078 nan 8.210 nan 0.000 0.420 19 C N -1.644 117.387 119.300 -0.449 0.000 3.336 19 C HA 0.392 4.852 4.460 0.000 0.000 0.291 19 C C 1.025 175.866 174.990 -0.248 0.000 1.363 19 C CA -0.320 58.503 59.018 -0.326 0.000 1.737 19 C CB -1.310 26.369 27.740 -0.101 0.000 2.274 19 C HN 0.714 nan 8.230 nan 0.000 0.663 20 H N 0.833 119.883 119.070 -0.033 0.000 3.415 20 H HA -0.164 4.392 4.556 0.000 0.000 0.213 20 H C 0.658 175.982 175.328 -0.007 0.000 1.091 20 H CA 1.021 57.057 56.048 -0.020 0.000 1.182 20 H CB -2.102 27.649 29.762 -0.018 0.000 1.160 20 H HN 0.764 nan 8.280 nan 0.000 0.319 21 S N 0.940 116.671 115.700 0.052 0.000 2.632 21 S HA 0.489 4.959 4.470 0.000 0.000 0.267 21 S C -2.340 172.283 174.600 0.039 0.000 1.276 21 S CA -1.223 57.006 58.200 0.049 0.000 0.998 21 S CB 1.877 65.099 63.200 0.036 0.000 0.953 21 S HN 0.018 nan 8.310 nan 0.000 0.547 22 P HA 0.209 nan 4.420 nan 0.000 0.269 22 P C -0.249 177.073 177.300 0.037 0.000 1.215 22 P CA -0.154 62.968 63.100 0.037 0.000 0.780 22 P CB 0.348 32.070 31.700 0.037 0.000 0.898 23 T N -1.794 112.783 114.554 0.037 0.000 2.950 23 T HA 0.697 5.047 4.350 0.000 0.000 0.288 23 T C -0.419 174.316 174.700 0.059 0.000 1.035 23 T CA -0.767 61.356 62.100 0.038 0.000 1.028 23 T CB 1.304 70.186 68.868 0.024 0.000 1.109 23 T HN 0.289 nan 8.240 nan 0.000 0.514 24 S N -0.874 114.878 115.700 0.086 0.000 2.549 24 S HA 0.349 4.819 4.470 0.000 0.000 0.280 24 S C 0.397 175.127 174.600 0.217 0.000 1.109 24 S CA -0.692 57.580 58.200 0.122 0.000 0.905 24 S CB 1.883 65.151 63.200 0.115 0.000 1.081 24 S HN 0.817 nan 8.310 nan 0.000 0.477 25 E N 1.444 121.756 120.200 0.187 0.000 2.427 25 E HA 0.007 4.357 4.350 0.000 0.000 0.196 25 E C -0.051 176.646 176.600 0.162 0.000 1.028 25 E CA 0.152 56.689 56.400 0.227 0.000 0.864 25 E CB 0.089 29.852 29.700 0.103 0.000 0.813 25 E HN 0.427 nan 8.360 nan 0.000 0.514 26 N N 1.684 120.468 118.700 0.141 0.000 3.034 26 N HA -0.005 4.735 4.740 0.000 0.000 0.265 26 N C -1.356 174.229 175.510 0.125 0.000 1.166 26 N CA -0.146 52.931 53.050 0.045 0.000 1.081 26 N CB -0.039 38.471 38.487 0.038 0.000 1.378 26 N HN 0.199 nan 8.380 nan 0.000 0.520 27 W N 2.366 123.668 121.300 0.003 0.000 2.975 27 W HA 0.665 5.325 4.660 0.000 0.000 0.342 27 W C -1.341 175.181 176.519 0.004 0.000 1.168 27 W CA -0.880 56.469 57.345 0.006 0.000 1.141 27 W CB 0.740 30.203 29.460 0.005 0.000 1.445 27 W HN -0.209 nan 8.180 nan 0.000 0.560 28 I N 1.643 122.395 120.570 0.303 0.000 2.722 28 I HA 0.615 4.785 4.170 0.000 0.000 0.295 28 I C 0.561 176.846 176.117 0.279 0.000 1.161 28 I CA -0.183 61.191 61.300 0.124 0.000 1.032 28 I CB 1.003 39.027 38.000 0.039 0.000 1.244 28 I HN 0.830 nan 8.210 nan 0.000 0.421 29 G N 4.109 113.039 108.800 0.217 0.000 2.733 29 G HA2 0.086 4.046 3.960 0.000 0.000 0.686 29 G HA3 0.086 4.046 3.960 0.000 0.000 0.686 29 G C -1.742 173.347 174.900 0.316 0.000 1.373 29 G CA -0.697 44.529 45.100 0.210 0.000 0.838 29 G HN 0.790 nan 8.290 nan 0.000 0.588 30 L N 1.006 122.351 121.223 0.203 0.000 2.439 30 L HA 0.879 5.219 4.340 0.000 0.000 0.270 30 L C -1.036 175.892 176.870 0.096 0.000 0.972 30 L CA -1.155 53.783 54.840 0.162 0.000 0.836 30 L CB 1.782 43.946 42.059 0.174 0.000 1.255 30 L HN 1.265 nan 8.230 nan 0.000 0.404 31 L N 6.617 127.893 121.223 0.087 0.000 2.372 31 L HA 0.627 4.967 4.340 0.000 0.000 0.273 31 L C -1.303 175.632 176.870 0.109 0.000 0.989 31 L CA -0.160 54.731 54.840 0.084 0.000 0.841 31 L CB 1.259 43.361 42.059 0.071 0.000 1.225 31 L HN 0.560 nan 8.230 nan 0.000 0.414 32 I N 6.021 126.633 120.570 0.071 0.000 2.304 32 I HA 0.316 4.486 4.170 0.000 0.000 0.291 32 I C -0.466 175.698 176.117 0.079 0.000 1.018 32 I CA -0.791 60.547 61.300 0.064 0.000 1.260 32 I CB 1.503 39.517 38.000 0.023 0.000 1.390 32 I HN 0.258 nan 8.210 nan 0.000 0.475 33 V N 7.776 127.769 119.914 0.132 0.000 2.348 33 V HA 0.245 4.365 4.120 0.000 0.000 0.270 33 V C 0.976 177.120 176.094 0.084 0.000 1.037 33 V CA -0.058 62.303 62.300 0.103 0.000 0.872 33 V CB 1.285 33.185 31.823 0.127 0.000 1.002 33 V HN 0.680 nan 8.190 nan 0.000 0.464 34 I N 2.854 123.454 120.570 0.050 0.000 2.494 34 I HA 0.121 4.291 4.170 0.000 0.000 0.250 34 I C 0.961 177.100 176.117 0.036 0.000 1.112 34 I CA 0.751 62.074 61.300 0.038 0.000 1.438 34 I CB 0.231 38.246 38.000 0.025 0.000 1.111 34 I HN 0.586 nan 8.210 nan 0.000 0.431 35 N N 0.750 119.468 118.700 0.030 0.000 2.664 35 N HA 0.209 4.949 4.740 0.000 0.000 0.257 35 N C -2.198 173.323 175.510 0.019 0.000 1.108 35 N CA -1.991 51.073 53.050 0.023 0.000 0.822 35 N CB 1.449 39.945 38.487 0.015 0.000 1.199 35 N HN -0.192 nan 8.380 nan 0.000 0.529 36 P HA -0.065 nan 4.420 nan 0.000 0.215 36 P C 0.661 177.962 177.300 0.001 0.000 1.153 36 P CA 1.214 64.321 63.100 0.011 0.000 0.853 36 P CB 0.636 32.347 31.700 0.019 0.000 0.788 37 E N -0.176 120.026 120.200 0.005 0.000 2.110 37 E HA -0.142 4.208 4.350 0.000 0.000 0.193 37 E C 1.655 178.255 176.600 -0.001 0.000 0.988 37 E CA 1.268 57.669 56.400 0.001 0.000 0.804 37 E CB -0.505 29.197 29.700 0.003 0.000 0.745 37 E HN 0.295 nan 8.360 nan 0.000 0.458 38 K N -0.265 120.136 120.400 0.002 0.000 2.353 38 K HA 0.190 4.510 4.320 0.000 0.000 0.195 38 K C 0.262 176.861 176.600 -0.001 0.000 1.031 38 K CA -0.045 56.242 56.287 0.001 0.000 1.079 38 K CB 0.784 33.286 32.500 0.003 0.000 0.857 38 K HN -0.106 nan 8.250 nan 0.000 0.535 39 S N 1.414 117.113 115.700 -0.002 0.000 2.439 39 S HA 0.050 4.520 4.470 0.000 0.000 0.282 39 S C 0.902 175.495 174.600 -0.012 0.000 1.170 39 S CA -0.425 57.772 58.200 -0.005 0.000 1.054 39 S CB 1.106 64.303 63.200 -0.004 0.000 0.956 39 S HN 0.262 nan 8.310 nan 0.000 0.490 40 E N 4.200 124.394 120.200 -0.010 0.000 2.106 40 E HA -0.100 4.250 4.350 0.000 0.000 0.192 40 E C 1.412 178.001 176.600 -0.018 0.000 0.984 40 E CA 1.195 57.587 56.400 -0.012 0.000 0.806 40 E CB -0.037 29.658 29.700 -0.008 0.000 0.750 40 E HN 0.900 nan 8.360 nan 0.000 0.458 41 I N 0.874 121.434 120.570 -0.016 0.000 2.226 41 I HA -0.250 3.920 4.170 0.000 0.000 0.245 41 I C 2.594 178.687 176.117 -0.040 0.000 1.100 41 I CA 0.943 62.230 61.300 -0.021 0.000 1.374 41 I CB -0.397 37.595 38.000 -0.013 0.000 1.057 41 I HN 0.172 nan 8.210 nan 0.000 0.413 42 A N 1.029 123.822 122.820 -0.045 0.000 1.883 42 A HA -0.262 4.058 4.320 0.000 0.000 0.217 42 A C 2.323 179.859 177.584 -0.079 0.000 1.186 42 A CA 1.891 53.881 52.037 -0.078 0.000 0.624 42 A CB -0.527 18.437 19.000 -0.060 0.000 0.822 42 A HN 0.334 nan 8.150 nan 0.000 0.444 43 K N -0.444 119.925 120.400 -0.051 0.000 2.026 43 K HA -0.131 4.189 4.320 0.000 0.000 0.208 43 K C 1.996 178.569 176.600 -0.044 0.000 1.048 43 K CA 1.436 57.696 56.287 -0.044 0.000 0.929 43 K CB -0.120 32.363 32.500 -0.028 0.000 0.713 43 K HN 0.226 nan 8.250 nan 0.000 0.439 44 K N 0.262 120.639 120.400 -0.039 0.000 2.147 44 K HA -0.071 4.249 4.320 0.000 0.000 0.205 44 K C 1.828 178.401 176.600 -0.044 0.000 1.049 44 K CA 1.132 57.399 56.287 -0.034 0.000 0.936 44 K CB -0.087 32.398 32.500 -0.024 0.000 0.722 44 K HN 0.140 nan 8.250 nan 0.000 0.446 45 A N 0.232 123.013 122.820 -0.066 0.000 2.251 45 A HA 0.251 4.571 4.320 0.000 0.000 0.209 45 A C 1.247 178.765 177.584 -0.110 0.000 1.187 45 A CA 0.824 52.808 52.037 -0.089 0.000 0.823 45 A CB -0.282 18.646 19.000 -0.121 0.000 0.846 45 A HN 0.348 nan 8.150 nan 0.000 0.486 46 G N -0.532 108.212 108.800 -0.093 0.000 2.198 46 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 46 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 46 G C -0.006 174.815 174.900 -0.130 0.000 1.025 46 G CA 0.495 45.542 45.100 -0.088 0.000 0.769 46 G HN 0.507 nan 8.290 nan 0.000 0.507 47 I N 0.924 121.384 120.570 -0.183 0.000 2.336 47 I HA 0.364 4.534 4.170 0.000 0.000 0.292 47 I C 0.492 176.536 176.117 -0.121 0.000 0.991 47 I CA -0.443 60.705 61.300 -0.252 0.000 1.227 47 I CB 1.467 39.173 38.000 -0.490 0.000 1.366 47 I HN 0.210 nan 8.210 nan 0.000 0.466 48 D N 6.130 126.494 120.400 -0.061 0.000 2.527 48 D HA 0.188 4.828 4.640 0.000 0.000 0.224 48 D C -0.021 176.289 176.300 0.018 0.000 1.217 48 D CA 0.044 54.032 54.000 -0.019 0.000 0.819 48 D CB 0.745 41.534 40.800 -0.019 0.000 1.061 48 D HN 0.366 nan 8.370 nan 0.000 0.515 49 I N 0.927 121.536 120.570 0.065 0.000 2.582 49 I HA 0.287 4.457 4.170 0.000 0.000 0.292 49 I C -0.495 175.744 176.117 0.203 0.000 1.066 49 I CA -1.090 60.272 61.300 0.103 0.000 1.053 49 I CB 1.909 39.948 38.000 0.065 0.000 1.241 49 I HN -0.155 nan 8.210 nan 0.000 0.421 50 K N 6.197 126.686 120.400 0.148 0.000 2.414 50 K HA 0.645 4.966 4.320 0.000 0.000 0.272 50 K C -0.149 176.585 176.600 0.223 0.000 0.993 50 K CA 0.209 56.597 56.287 0.169 0.000 0.964 50 K CB 0.755 33.310 32.500 0.093 0.000 0.925 50 K HN 0.883 nan 8.250 nan 0.000 0.487 51 G N 1.100 110.014 108.800 0.190 0.000 2.356 51 G HA2 0.111 4.071 3.960 0.000 0.000 0.288 51 G HA3 0.111 4.071 3.960 0.000 0.000 0.288 51 G C -1.816 173.000 174.900 -0.140 0.000 1.302 51 G CA -1.129 43.973 45.100 0.004 0.000 0.887 51 G HN 0.538 nan 8.290 nan 0.000 0.521 52 K N -0.274 119.822 120.400 -0.507 0.000 2.182 52 K HA 0.686 5.007 4.320 0.000 0.000 0.262 52 K C -1.568 174.603 176.600 -0.715 0.000 0.957 52 K CA -0.556 55.490 56.287 -0.402 0.000 0.842 52 K CB 1.993 34.279 32.500 -0.356 0.000 1.099 52 K HN 0.475 nan 8.250 nan 0.000 0.438 53 Y N 0.224 120.378 120.300 -0.242 0.000 2.477 53 Y HA 0.479 5.029 4.550 0.000 0.000 0.347 53 Y C 0.084 175.855 175.900 -0.215 0.000 0.981 53 Y CA -1.223 56.745 58.100 -0.221 0.000 1.033 53 Y CB 2.001 40.409 38.460 -0.088 0.000 1.245 53 Y HN 0.662 nan 8.280 nan 0.000 0.455 54 A N 2.313 125.065 122.820 -0.114 0.000 2.313 54 A HA 0.412 4.732 4.320 0.000 0.000 0.261 54 A C 0.593 178.256 177.584 0.133 0.000 1.090 54 A CA -0.265 51.787 52.037 0.025 0.000 0.807 54 A CB 0.347 19.385 19.000 0.064 0.000 1.055 54 A HN 1.004 nan 8.150 nan 0.000 0.492 55 L N 0.380 121.707 121.223 0.173 0.000 2.249 55 L HA 0.103 4.443 4.340 0.000 0.000 0.207 55 L C 0.970 177.906 176.870 0.109 0.000 1.090 55 L CA 1.177 56.087 54.840 0.117 0.000 0.802 55 L CB -0.172 41.948 42.059 0.102 0.000 0.947 55 L HN 0.840 nan 8.230 nan 0.000 0.453 56 S N -1.053 114.734 115.700 0.145 0.000 2.556 56 S HA 0.730 5.200 4.470 0.000 0.000 0.271 56 S C -0.912 173.789 174.600 0.169 0.000 1.135 56 S CA -0.707 57.566 58.200 0.123 0.000 0.858 56 S CB 2.508 65.761 63.200 0.088 0.000 1.114 56 S HN -0.175 nan 8.310 nan 0.000 0.468 57 V N 1.586 121.582 119.914 0.136 0.000 2.925 57 V HA 0.708 4.828 4.120 0.000 0.000 0.311 57 V C -0.522 175.635 176.094 0.106 0.000 1.104 57 V CA -0.709 61.685 62.300 0.157 0.000 0.954 57 V CB 2.078 33.988 31.823 0.144 0.000 1.022 57 V HN 1.009 nan 8.190 nan 0.000 0.427 58 K N 1.138 121.599 120.400 0.101 0.000 2.509 58 K HA 0.543 4.863 4.320 0.000 0.000 0.266 58 K C -0.603 176.038 176.600 0.068 0.000 0.987 58 K CA -0.865 55.464 56.287 0.069 0.000 0.868 58 K CB 3.076 35.606 32.500 0.050 0.000 1.421 58 K HN 0.785 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