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 3bid_1_H DATA FIRST_RESID 2 DATA SEQUENCE YFEIYKDAKG EYRWRLKAAN HEIIAQGEGY TSKQNCQHAV DLLKSTTAAT DATA SEQUENCE PVKEVL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.839 175.900 -0.102 0.000 1.272 2 Y CA 0.000 58.052 58.100 -0.079 0.000 1.940 2 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 3 F N 1.462 121.486 119.950 0.123 0.000 2.377 3 F HA 0.607 5.134 4.527 0.001 0.000 0.328 3 F C 0.210 176.142 175.800 0.220 0.000 1.094 3 F CA -0.301 57.766 58.000 0.111 0.000 1.093 3 F CB 1.675 40.731 39.000 0.093 0.000 1.214 3 F HN 0.628 nan 8.300 nan 0.000 0.518 4 E N 2.707 123.180 120.200 0.455 0.000 2.281 4 E HA 0.428 4.778 4.350 0.002 0.000 0.266 4 E C -1.498 175.384 176.600 0.471 0.000 0.893 4 E CA -0.392 56.256 56.400 0.414 0.000 0.798 4 E CB 1.277 31.173 29.700 0.326 0.000 1.245 4 E HN 0.490 nan 8.360 nan 0.000 0.410 5 I N 5.611 126.412 120.570 0.386 0.000 2.336 5 I HA 0.380 4.551 4.170 0.002 0.000 0.292 5 I C -0.669 175.679 176.117 0.384 0.000 0.991 5 I CA -0.701 60.802 61.300 0.338 0.000 1.227 5 I CB 0.500 38.604 38.000 0.174 0.000 1.366 5 I HN 0.491 nan 8.210 nan 0.000 0.466 6 Y N 4.091 124.543 120.300 0.254 0.000 2.728 6 Y HA 0.594 5.145 4.550 0.002 0.000 0.330 6 Y C -1.224 174.875 175.900 0.331 0.000 1.234 6 Y CA -1.747 56.507 58.100 0.256 0.000 1.070 6 Y CB 1.052 39.612 38.460 0.167 0.000 1.300 6 Y HN 0.366 nan 8.280 nan 0.000 0.467 7 K N 2.070 122.623 120.400 0.254 0.000 2.307 7 K HA 0.303 4.624 4.320 0.002 0.000 0.263 7 K C -0.980 175.657 176.600 0.061 0.000 0.973 7 K CA -0.662 55.612 56.287 -0.022 0.000 0.846 7 K CB 0.882 33.318 32.500 -0.107 0.000 1.100 7 K HN 0.864 nan 8.250 nan 0.000 0.438 8 D N 3.530 123.896 120.400 -0.056 0.000 2.425 8 D HA 0.063 4.704 4.640 0.002 0.000 0.274 8 D C 0.879 177.189 176.300 0.016 0.000 1.242 8 D CA -0.131 53.907 54.000 0.063 0.000 1.060 8 D CB 0.206 41.021 40.800 0.025 0.000 1.112 8 D HN 0.425 nan 8.370 nan 0.000 0.561 9 A N -0.810 122.024 122.820 0.023 0.000 2.014 9 A HA -0.090 4.231 4.320 0.002 0.000 0.218 9 A C 1.916 179.486 177.584 -0.023 0.000 1.163 9 A CA 0.888 52.927 52.037 0.003 0.000 0.652 9 A CB -0.572 18.434 19.000 0.010 0.000 0.808 9 A HN 0.521 nan 8.150 nan 0.000 0.449 10 K N -1.141 119.237 120.400 -0.038 0.000 2.486 10 K HA 0.128 4.449 4.320 0.002 0.000 0.194 10 K C 1.001 177.555 176.600 -0.077 0.000 1.033 10 K CA 0.500 56.757 56.287 -0.051 0.000 1.004 10 K CB -0.129 32.339 32.500 -0.054 0.000 0.798 10 K HN 0.654 nan 8.250 nan 0.000 0.495 11 G N 2.581 111.318 108.800 -0.104 0.000 2.136 11 G HA2 -0.268 3.693 3.960 0.002 0.000 0.242 11 G HA3 -0.268 3.693 3.960 0.002 0.000 0.242 11 G C -0.348 174.393 174.900 -0.265 0.000 0.989 11 G CA 0.459 45.465 45.100 -0.157 0.000 0.682 11 G HN 0.527 nan 8.290 nan 0.000 0.522 12 E N -0.604 119.437 120.200 -0.264 0.000 2.299 12 E HA 0.713 5.064 4.350 0.002 0.000 0.265 12 E C -0.839 175.553 176.600 -0.347 0.000 0.911 12 E CA -1.412 54.812 56.400 -0.293 0.000 0.789 12 E CB 1.364 30.989 29.700 -0.124 0.000 1.246 12 E HN 0.174 nan 8.360 nan 0.000 0.427 13 Y N 0.661 120.957 120.300 -0.007 0.000 2.301 13 Y HA 0.391 4.942 4.550 0.001 0.000 0.325 13 Y C 0.659 176.541 175.900 -0.029 0.000 1.203 13 Y CA -0.387 57.688 58.100 -0.041 0.000 1.255 13 Y CB 1.178 39.661 38.460 0.039 0.000 1.232 13 Y HN 0.566 nan 8.280 nan 0.000 0.501 14 R N 1.948 122.430 120.500 -0.029 0.000 2.716 14 R HA 0.471 4.812 4.340 0.002 0.000 0.271 14 R C -1.880 174.426 176.300 0.010 0.000 1.028 14 R CA -1.038 55.035 56.100 -0.045 0.000 0.883 14 R CB 1.817 31.947 30.300 -0.283 0.000 1.250 14 R HN 0.814 nan 8.270 nan 0.000 0.465 15 W N 0.988 122.362 121.300 0.124 0.000 2.719 15 W HA 0.704 5.365 4.660 0.001 0.000 0.352 15 W C -1.195 175.492 176.519 0.279 0.000 1.085 15 W CA -1.197 56.286 57.345 0.230 0.000 1.187 15 W CB 1.137 30.735 29.460 0.230 0.000 1.417 15 W HN 0.849 nan 8.180 nan 0.000 0.557 16 R N 2.149 122.920 120.500 0.451 0.000 2.698 16 R HA 0.717 5.058 4.340 0.002 0.000 0.275 16 R C -1.987 174.482 176.300 0.282 0.000 1.001 16 R CA -1.149 55.058 56.100 0.179 0.000 0.896 16 R CB 2.216 32.583 30.300 0.111 0.000 1.218 16 R HN 0.660 nan 8.270 nan 0.000 0.462 17 L N 2.736 124.034 121.223 0.123 0.000 2.265 17 L HA 0.454 4.795 4.340 0.002 0.000 0.289 17 L C -0.668 176.048 176.870 -0.256 0.000 1.033 17 L CA -0.637 54.118 54.840 -0.141 0.000 0.814 17 L CB 1.327 43.309 42.059 -0.129 0.000 1.203 17 L HN 0.691 nan 8.230 nan 0.000 0.423 18 K N 3.283 123.386 120.400 -0.494 0.000 2.182 18 K HA 0.579 4.900 4.320 0.002 0.000 0.262 18 K C -0.111 176.184 176.600 -0.508 0.000 0.957 18 K CA -0.529 55.441 56.287 -0.527 0.000 0.842 18 K CB 2.241 34.297 32.500 -0.740 0.000 1.099 18 K HN 0.684 nan 8.250 nan 0.000 0.438 19 A N 1.735 124.402 122.820 -0.255 0.000 2.256 19 A HA 0.347 4.668 4.320 0.002 0.000 0.276 19 A C 1.242 178.768 177.584 -0.096 0.000 1.259 19 A CA 0.734 52.682 52.037 -0.148 0.000 0.813 19 A CB -0.167 18.784 19.000 -0.081 0.000 1.200 19 A HN 0.867 nan 8.150 nan 0.000 0.506 20 A N -0.032 122.762 122.820 -0.044 0.000 1.969 20 A HA -0.107 4.214 4.320 0.002 0.000 0.218 20 A C 1.414 178.973 177.584 -0.041 0.000 1.169 20 A CA 1.594 53.615 52.037 -0.027 0.000 0.635 20 A CB -0.665 18.334 19.000 -0.000 0.000 0.810 20 A HN 0.903 nan 8.150 nan 0.000 0.445 21 N N -0.898 117.811 118.700 0.016 0.000 2.322 21 N HA 0.023 4.764 4.740 0.002 0.000 0.216 21 N C -0.607 175.045 175.510 0.237 0.000 1.144 21 N CA 0.311 53.445 53.050 0.140 0.000 0.830 21 N CB -0.666 37.874 38.487 0.088 0.000 1.034 21 N HN 0.506 nan 8.380 nan 0.000 0.484 22 H N -0.512 118.620 119.070 0.104 0.000 2.756 22 H HA -0.165 4.392 4.556 0.002 0.000 0.315 22 H C -0.757 174.585 175.328 0.023 0.000 1.210 22 H CA 1.082 57.194 56.048 0.106 0.000 1.150 22 H CB -1.852 27.980 29.762 0.117 0.000 1.463 22 H HN 0.586 nan 8.280 nan 0.000 0.427 23 E N 0.829 121.047 120.200 0.030 0.000 2.191 23 E HA 0.377 4.728 4.350 0.002 0.000 0.263 23 E C -0.135 176.430 176.600 -0.057 0.000 0.881 23 E CA -0.941 55.458 56.400 -0.002 0.000 0.757 23 E CB 1.094 30.795 29.700 0.001 0.000 1.147 23 E HN 0.332 nan 8.360 nan 0.000 0.414 24 I N 6.784 127.322 120.570 -0.053 0.000 2.664 24 I HA -0.034 4.137 4.170 0.002 0.000 0.284 24 I C 1.116 177.197 176.117 -0.061 0.000 1.154 24 I CA 0.609 61.867 61.300 -0.071 0.000 1.402 24 I CB 0.243 38.207 38.000 -0.060 0.000 1.395 24 I HN 0.624 nan 8.210 nan 0.000 0.545 25 I N 3.372 123.900 120.570 -0.071 0.000 4.154 25 I HA 0.590 4.761 4.170 0.002 0.000 0.334 25 I C 0.508 176.609 176.117 -0.028 0.000 1.371 25 I CA -0.174 61.096 61.300 -0.050 0.000 1.110 25 I CB 0.414 38.377 38.000 -0.061 0.000 1.085 25 I HN 0.505 nan 8.210 nan 0.000 0.398 26 A N 1.176 123.980 122.820 -0.027 0.000 2.530 26 A HA 0.583 4.904 4.320 0.002 0.000 0.297 26 A C -1.230 176.286 177.584 -0.114 0.000 1.059 26 A CA -0.471 51.564 52.037 -0.003 0.000 0.782 26 A CB 1.421 20.497 19.000 0.127 0.000 1.301 26 A HN 0.101 nan 8.150 nan 0.000 0.394 27 Q N 0.384 120.062 119.800 -0.203 0.000 2.248 27 Q HA 0.762 5.103 4.340 0.002 0.000 0.263 27 Q C 0.100 175.727 176.000 -0.621 0.000 1.007 27 Q CA 0.034 55.621 55.803 -0.361 0.000 0.877 27 Q CB 2.220 30.839 28.738 -0.199 0.000 1.315 27 Q HN 1.153 nan 8.270 nan 0.000 0.454 28 G N 0.817 109.077 108.800 -0.900 0.000 2.680 28 G HA2 0.478 4.439 3.960 0.002 0.000 0.290 28 G HA3 0.478 4.439 3.960 0.002 0.000 0.290 28 G C -0.884 173.735 174.900 -0.469 0.000 1.355 28 G CA -0.404 44.170 45.100 -0.875 0.000 0.903 28 G HN 0.408 nan 8.290 nan 0.000 0.474 29 E N -1.046 118.996 120.200 -0.264 0.000 2.421 29 E HA 0.516 4.867 4.350 0.002 0.000 0.253 29 E C 1.007 177.412 176.600 -0.324 0.000 1.277 29 E CA 0.540 56.791 56.400 -0.247 0.000 0.968 29 E CB 0.661 30.230 29.700 -0.219 0.000 1.040 29 E HN 0.615 nan 8.360 nan 0.000 0.512 30 G N -0.852 107.757 108.800 -0.318 0.000 2.537 30 G HA2 0.506 4.466 3.960 0.002 0.000 0.297 30 G HA3 0.506 4.466 3.960 0.002 0.000 0.297 30 G C -1.310 173.304 174.900 -0.476 0.000 1.310 30 G CA -0.165 44.775 45.100 -0.267 0.000 1.027 30 G HN 0.373 nan 8.290 nan 0.000 0.505 31 Y N -2.739 117.595 120.300 0.056 0.000 2.581 31 Y HA 0.355 4.906 4.550 0.001 0.000 0.337 31 Y C 1.331 177.283 175.900 0.086 0.000 1.108 31 Y CA -0.307 57.845 58.100 0.085 0.000 1.033 31 Y CB 2.019 40.554 38.460 0.125 0.000 1.318 31 Y HN 0.634 nan 8.280 nan 0.000 0.459 32 T N 0.007 114.711 114.554 0.250 0.000 2.614 32 T HA -0.063 4.288 4.350 0.002 0.000 0.263 32 T C 0.843 175.677 174.700 0.224 0.000 1.055 32 T CA 1.801 63.998 62.100 0.161 0.000 1.162 32 T CB -0.378 68.559 68.868 0.116 0.000 0.863 32 T HN 0.677 nan 8.240 nan 0.000 0.414 33 S N -0.766 115.080 115.700 0.243 0.000 2.758 33 S HA 0.466 4.937 4.470 0.002 0.000 0.292 33 S C 0.925 175.675 174.600 0.250 0.000 1.131 33 S CA -0.772 57.590 58.200 0.271 0.000 0.997 33 S CB 1.555 64.825 63.200 0.116 0.000 1.111 33 S HN 0.437 nan 8.310 nan 0.000 0.552 34 K N -0.498 119.861 120.400 -0.069 0.000 2.243 34 K HA -0.005 4.316 4.320 0.002 0.000 0.201 34 K C 2.137 178.585 176.600 -0.254 0.000 1.051 34 K CA 0.667 56.641 56.287 -0.522 0.000 0.970 34 K CB -0.233 31.760 32.500 -0.844 0.000 0.755 34 K HN 0.621 nan 8.250 nan 0.000 0.465 35 Q N 1.348 121.060 119.800 -0.146 0.000 2.050 35 Q HA -0.117 4.223 4.340 0.002 0.000 0.202 35 Q C 1.529 177.450 176.000 -0.132 0.000 0.980 35 Q CA 1.889 57.619 55.803 -0.122 0.000 0.840 35 Q CB -0.127 28.559 28.738 -0.087 0.000 0.898 35 Q HN 0.304 nan 8.270 nan 0.000 0.424 36 N N -0.450 118.175 118.700 -0.125 0.000 2.223 36 N HA -0.153 4.588 4.740 0.002 0.000 0.185 36 N C 1.815 177.048 175.510 -0.463 0.000 1.016 36 N CA 1.229 54.166 53.050 -0.189 0.000 0.863 36 N CB -0.747 37.682 38.487 -0.096 0.000 0.983 36 N HN 0.363 nan 8.380 nan 0.000 0.429 37 C N 1.152 120.168 119.300 -0.473 0.000 2.446 37 C HA -0.024 4.437 4.460 0.002 0.000 0.277 37 C C 2.738 177.523 174.990 -0.341 0.000 1.275 37 C CA 0.687 59.361 59.018 -0.574 0.000 1.727 37 C CB -0.936 26.738 27.740 -0.111 0.000 2.010 37 C HN 0.460 nan 8.230 nan 0.000 0.486 38 Q N -0.995 118.666 119.800 -0.231 0.000 2.167 38 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 38 Q C 2.001 177.891 176.000 -0.185 0.000 0.970 38 Q CA 1.909 57.601 55.803 -0.185 0.000 0.855 38 Q CB -0.299 28.358 28.738 -0.135 0.000 0.911 38 Q HN 0.890 nan 8.270 nan 0.000 0.438 39 H N -0.260 118.651 119.070 -0.264 0.000 2.357 39 H HA 0.005 4.562 4.556 0.002 0.000 0.301 39 H C 1.683 176.852 175.328 -0.265 0.000 1.082 39 H CA 1.791 57.702 56.048 -0.228 0.000 1.342 39 H CB -0.168 29.481 29.762 -0.188 0.000 1.389 39 H HN 0.346 nan 8.280 nan 0.000 0.511 40 A N -0.081 122.515 122.820 -0.373 0.000 1.902 40 A HA -0.131 4.190 4.320 0.002 0.000 0.217 40 A C 2.691 179.967 177.584 -0.514 0.000 1.181 40 A CA 1.808 53.603 52.037 -0.403 0.000 0.623 40 A CB -0.979 17.826 19.000 -0.325 0.000 0.818 40 A HN 0.321 nan 8.150 nan 0.000 0.443 41 V N 0.680 120.241 119.914 -0.589 0.000 2.343 41 V HA -0.243 3.878 4.120 0.002 0.000 0.247 41 V C 2.123 177.808 176.094 -0.683 0.000 1.051 41 V CA 2.226 64.026 62.300 -0.833 0.000 1.036 41 V CB -0.791 30.550 31.823 -0.803 0.000 0.654 41 V HN 0.513 nan 8.190 nan 0.000 0.451 42 D N 0.030 120.150 120.400 -0.466 0.000 2.144 42 D HA -0.114 4.527 4.640 0.002 0.000 0.199 42 D C 2.160 178.267 176.300 -0.323 0.000 0.984 42 D CA 1.170 54.967 54.000 -0.338 0.000 0.834 42 D CB -0.070 40.591 40.800 -0.232 0.000 0.955 42 D HN 0.353 nan 8.370 nan 0.000 0.465 43 L N 0.322 121.310 121.223 -0.391 0.000 2.056 43 L HA -0.115 4.226 4.340 0.002 0.000 0.207 43 L C 2.613 179.334 176.870 -0.248 0.000 1.078 43 L CA 0.486 55.138 54.840 -0.314 0.000 0.749 43 L CB -0.259 41.586 42.059 -0.357 0.000 0.901 43 L HN 0.015 nan 8.230 nan 0.000 0.433 44 L N 0.262 121.296 121.223 -0.314 0.000 2.046 44 L HA -0.232 4.109 4.340 0.002 0.000 0.208 44 L C 2.684 179.463 176.870 -0.150 0.000 1.077 44 L CA 1.585 56.279 54.840 -0.244 0.000 0.747 44 L CB -0.433 41.401 42.059 -0.376 0.000 0.896 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 K N -0.636 119.644 120.400 -0.200 0.000 2.365 45 K HA -0.057 4.264 4.320 0.002 0.000 0.199 45 K C 1.821 178.387 176.600 -0.057 0.000 1.045 45 K CA 1.292 57.540 56.287 -0.064 0.000 0.962 45 K CB -0.248 32.216 32.500 -0.060 0.000 0.759 45 K HN 0.281 nan 8.250 nan 0.000 0.469 46 S N 0.207 115.849 115.700 -0.095 0.000 2.603 46 S HA 0.009 4.480 4.470 0.002 0.000 0.220 46 S C 0.569 175.139 174.600 -0.050 0.000 0.967 46 S CA -0.312 57.847 58.200 -0.069 0.000 0.920 46 S CB -0.277 62.870 63.200 -0.088 0.000 0.773 46 S HN 0.166 nan 8.310 nan 0.000 0.529 47 T N 2.128 116.653 114.554 -0.047 0.000 2.868 47 T HA 0.449 4.800 4.350 0.002 0.000 0.292 47 T C -0.059 174.634 174.700 -0.012 0.000 1.028 47 T CA 0.134 62.217 62.100 -0.029 0.000 1.059 47 T CB 1.359 70.211 68.868 -0.027 0.000 0.991 47 T HN 0.342 nan 8.240 nan 0.000 0.531 48 T N -0.290 114.259 114.554 -0.008 0.000 2.865 48 T HA 0.560 4.911 4.350 0.002 0.000 0.294 48 T C 1.191 175.892 174.700 0.001 0.000 1.119 48 T CA -0.103 61.996 62.100 -0.002 0.000 1.007 48 T CB 1.003 69.869 68.868 -0.004 0.000 1.225 48 T HN 0.522 nan 8.240 nan 0.000 0.515 49 A N 1.050 123.872 122.820 0.003 0.000 2.131 49 A HA 0.192 4.512 4.320 0.002 0.000 0.220 49 A C 2.196 179.781 177.584 0.003 0.000 1.158 49 A CA 2.036 54.075 52.037 0.004 0.000 0.665 49 A CB -0.865 18.138 19.000 0.004 0.000 0.795 49 A HN 0.946 nan 8.150 nan 0.000 0.460 50 A N -0.949 121.871 122.820 0.001 0.000 2.021 50 A HA 0.189 4.510 4.320 0.002 0.000 0.216 50 A C 1.293 178.878 177.584 0.001 0.000 1.163 50 A CA 0.901 52.939 52.037 0.001 0.000 0.676 50 A CB -0.791 18.209 19.000 -0.001 0.000 0.818 50 A HN 0.325 nan 8.150 nan 0.000 0.453 51 T N 4.032 118.586 114.554 -0.000 0.000 2.750 51 T HA 0.250 4.601 4.350 0.002 0.000 0.277 51 T C -1.888 172.814 174.700 0.003 0.000 0.996 51 T CA -0.380 61.720 62.100 -0.001 0.000 1.195 51 T CB 0.062 68.929 68.868 -0.002 0.000 0.963 51 T HN 0.414 nan 8.240 nan 0.000 0.516 52 P HA 0.248 nan 4.420 nan 0.000 0.270 52 P C -1.008 176.297 177.300 0.008 0.000 1.227 52 P CA -0.366 62.737 63.100 0.005 0.000 0.788 52 P CB 0.580 32.282 31.700 0.004 0.000 0.926 53 V N 1.649 121.568 119.914 0.009 0.000 2.569 53 V HA 0.352 4.473 4.120 0.002 0.000 0.301 53 V C 0.037 176.137 176.094 0.011 0.000 1.044 53 V CA -0.576 61.731 62.300 0.012 0.000 0.874 53 V CB 1.748 33.579 31.823 0.013 0.000 1.002 53 V HN 0.514 nan 8.190 nan 0.000 0.424 54 K N 3.110 123.517 120.400 0.012 0.000 2.318 54 K HA 0.744 5.065 4.320 0.002 0.000 0.249 54 K C -0.747 175.860 176.600 0.012 0.000 0.942 54 K CA -0.801 55.493 56.287 0.011 0.000 0.808 54 K CB 2.866 35.372 32.500 0.010 0.000 1.189 54 K HN 0.892 nan 8.250 nan 0.000 0.428 55 E N 1.023 121.229 120.200 0.010 0.000 2.222 55 E HA 0.359 4.710 4.350 0.002 0.000 0.267 55 E C -1.080 175.526 176.600 0.009 0.000 0.884 55 E CA -0.899 55.507 56.400 0.010 0.000 0.764 55 E CB 1.537 31.243 29.700 0.010 0.000 1.169 55 E HN 0.163 nan 8.360 nan 0.000 0.413 56 V N 3.783 123.703 119.914 0.009 0.000 2.953 56 V HA 0.480 4.601 4.120 0.002 0.000 0.304 56 V C 0.169 176.267 176.094 0.007 0.000 1.073 56 V CA -0.288 62.017 62.300 0.008 0.000 1.064 56 V CB 0.514 32.342 31.823 0.008 0.000 1.047 56 V HN 0.739 nan 8.190 nan 0.000 0.478 57 L N 0.000 121.226 121.223 0.006 0.000 0.000 57 L HA 0.000 4.341 4.340 0.002 0.000 0.000 57 L CA 0.000 54.843 54.840 0.005 0.000 0.000 57 L CB 0.000 42.062 42.059 0.005 0.000 0.000 57 L HN 0.000 nan 8.230 nan 0.000 0.000