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 1s0y_1_D DATA FIRST_RESID 2 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.398 177.300 0.163 0.000 1.155 2 P CA 0.000 63.154 63.100 0.089 0.000 0.800 2 P CB 0.000 31.729 31.700 0.048 0.000 0.726 3 F N 4.121 124.072 119.950 0.002 0.000 2.430 3 F HA 0.557 5.082 4.527 -0.003 0.000 0.362 3 F C -1.008 174.792 175.800 -0.000 0.000 1.103 3 F CA -1.473 56.527 58.000 0.000 0.000 1.045 3 F CB 0.541 39.543 39.000 0.003 0.000 1.276 3 F HN 0.183 nan 8.300 nan 0.000 0.444 4 I N 4.641 125.067 120.570 -0.241 0.000 2.353 4 I HA 0.345 4.514 4.170 -0.001 0.000 0.293 4 I C -0.424 175.400 176.117 -0.487 0.000 0.992 4 I CA -0.546 60.558 61.300 -0.327 0.000 1.268 4 I CB 1.731 39.651 38.000 -0.134 0.000 1.387 4 I HN 0.548 nan 8.210 nan 0.000 0.478 5 E N 5.733 125.643 120.200 -0.482 0.000 2.185 5 E HA 0.426 4.775 4.350 -0.001 0.000 0.261 5 E C -1.670 174.726 176.600 -0.341 0.000 0.879 5 E CA -0.609 55.526 56.400 -0.442 0.000 0.756 5 E CB 1.331 30.750 29.700 -0.468 0.000 1.152 5 E HN 0.651 nan 8.360 nan 0.000 0.416 6 C N 4.881 123.988 119.300 -0.322 0.000 2.281 6 C HA 0.428 4.887 4.460 -0.001 0.000 0.325 6 C C -0.430 174.382 174.990 -0.297 0.000 1.282 6 C CA -0.825 58.058 59.018 -0.225 0.000 1.640 6 C CB -0.178 27.491 27.740 -0.118 0.000 2.288 6 C HN 0.671 nan 8.230 nan 0.000 0.507 7 H N 4.826 123.928 119.070 0.053 0.000 2.581 7 H HA 0.530 5.086 4.556 -0.001 0.000 0.308 7 H C -0.017 175.393 175.328 0.137 0.000 1.040 7 H CA -0.082 56.064 56.048 0.164 0.000 1.231 7 H CB 1.259 31.112 29.762 0.153 0.000 1.396 7 H HN 0.667 nan 8.280 nan 0.000 0.467 8 I N -0.313 120.384 120.570 0.212 0.000 3.042 8 I HA 0.679 4.848 4.170 -0.001 0.000 0.310 8 I C -0.115 176.079 176.117 0.128 0.000 1.117 8 I CA -1.312 60.066 61.300 0.131 0.000 1.003 8 I CB 1.036 39.068 38.000 0.052 0.000 1.228 8 I HN 0.450 nan 8.210 nan 0.000 0.443 9 A N 2.778 125.653 122.820 0.093 0.000 2.466 9 A HA 0.506 4.825 4.320 -0.001 0.000 0.238 9 A C 0.792 178.398 177.584 0.038 0.000 1.074 9 A CA 0.377 52.459 52.037 0.075 0.000 0.774 9 A CB -0.509 18.523 19.000 0.053 0.000 1.015 9 A HN 0.977 nan 8.150 nan 0.000 0.498 10 T N -0.879 113.691 114.554 0.026 0.000 2.813 10 T HA 0.516 4.865 4.350 -0.001 0.000 0.297 10 T C 1.154 175.858 174.700 0.007 0.000 1.036 10 T CA 0.309 62.411 62.100 0.003 0.000 1.044 10 T CB 1.216 70.083 68.868 -0.001 0.000 0.993 10 T HN 2.306 nan 8.240 nan 0.000 0.535 11 G N 0.160 108.960 108.800 0.000 0.000 2.296 11 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.188 11 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.188 11 G C -0.070 174.830 174.900 0.000 0.000 1.000 11 G CA -0.356 44.745 45.100 0.002 0.000 0.672 11 G HN 0.807 nan 8.290 nan 0.000 0.483 12 L N 2.553 123.775 121.223 -0.002 0.000 2.395 12 L HA 0.564 4.903 4.340 -0.001 0.000 0.269 12 L C 1.440 178.308 176.870 -0.005 0.000 1.133 12 L CA -0.185 54.653 54.840 -0.003 0.000 0.812 12 L CB 1.328 43.385 42.059 -0.004 0.000 1.125 12 L HN 0.408 nan 8.230 nan 0.000 0.452 13 S N 0.735 116.433 115.700 -0.004 0.000 2.579 13 S HA 0.025 4.495 4.470 -0.001 0.000 0.275 13 S C 0.992 175.588 174.600 -0.006 0.000 1.345 13 S CA -0.592 57.606 58.200 -0.004 0.000 1.031 13 S CB 1.551 64.749 63.200 -0.003 0.000 0.892 13 S HN 0.509 nan 8.310 nan 0.000 0.529 14 V N 2.238 122.149 119.914 -0.006 0.000 2.568 14 V HA -0.152 3.967 4.120 -0.001 0.000 0.253 14 V C 2.394 178.484 176.094 -0.006 0.000 1.072 14 V CA 2.504 64.800 62.300 -0.007 0.000 1.084 14 V CB -1.366 30.453 31.823 -0.006 0.000 0.676 14 V HN 1.043 nan 8.190 nan 0.000 0.469 15 A N 0.131 122.948 122.820 -0.005 0.000 1.897 15 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 15 A C 2.258 179.840 177.584 -0.004 0.000 1.181 15 A CA 1.555 53.590 52.037 -0.004 0.000 0.620 15 A CB -0.623 18.375 19.000 -0.003 0.000 0.821 15 A HN 0.515 nan 8.150 nan 0.000 0.443 16 R N 0.426 120.924 120.500 -0.005 0.000 2.115 16 R HA -0.016 4.323 4.340 -0.001 0.000 0.230 16 R C 1.826 178.122 176.300 -0.007 0.000 1.111 16 R CA 1.797 57.894 56.100 -0.005 0.000 0.976 16 R CB -0.416 29.882 30.300 -0.004 0.000 0.870 16 R HN 0.563 nan 8.270 nan 0.000 0.445 17 K N -0.763 119.632 120.400 -0.008 0.000 2.155 17 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 17 K C 1.993 178.587 176.600 -0.011 0.000 1.052 17 K CA 1.096 57.376 56.287 -0.012 0.000 0.948 17 K CB 0.034 32.526 32.500 -0.015 0.000 0.728 17 K HN 0.048 nan 8.250 nan 0.000 0.448 18 Q N 1.023 120.818 119.800 -0.008 0.000 2.079 18 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 18 Q C 1.995 177.991 176.000 -0.005 0.000 0.974 18 Q CA 1.562 57.361 55.803 -0.006 0.000 0.840 18 Q CB -0.028 28.707 28.738 -0.005 0.000 0.898 18 Q HN 0.104 nan 8.270 nan 0.000 0.430 19 Q N -0.478 119.319 119.800 -0.005 0.000 2.167 19 Q HA -0.086 4.253 4.340 -0.001 0.000 0.202 19 Q C 1.748 177.745 176.000 -0.006 0.000 0.970 19 Q CA 1.007 56.808 55.803 -0.004 0.000 0.855 19 Q CB -0.417 28.318 28.738 -0.004 0.000 0.911 19 Q HN 0.428 nan 8.270 nan 0.000 0.438 20 L N -0.269 120.950 121.223 -0.008 0.000 2.083 20 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 20 L C 1.912 178.775 176.870 -0.012 0.000 1.083 20 L CA 1.681 56.515 54.840 -0.010 0.000 0.752 20 L CB -0.382 41.669 42.059 -0.013 0.000 0.899 20 L HN 0.343 nan 8.230 nan 0.000 0.433 21 I N -0.784 119.779 120.570 -0.011 0.000 2.353 21 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 21 I C 2.976 179.090 176.117 -0.005 0.000 1.119 21 I CA 1.046 62.340 61.300 -0.010 0.000 1.417 21 I CB -0.545 37.451 38.000 -0.007 0.000 1.078 21 I HN 0.314 nan 8.210 nan 0.000 0.421 22 R N 0.464 120.962 120.500 -0.003 0.000 2.092 22 R HA -0.181 4.158 4.340 -0.001 0.000 0.231 22 R C 1.725 178.024 176.300 -0.002 0.000 1.119 22 R CA 1.995 58.095 56.100 -0.001 0.000 0.970 22 R CB -1.403 28.896 30.300 -0.001 0.000 0.864 22 R HN 0.320 nan 8.270 nan 0.000 0.440 23 D N 0.346 120.744 120.400 -0.004 0.000 2.144 23 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 23 D C 2.197 178.494 176.300 -0.005 0.000 0.978 23 D CA 1.987 55.985 54.000 -0.004 0.000 0.833 23 D CB -0.071 40.726 40.800 -0.005 0.000 0.961 23 D HN 0.389 nan 8.370 nan 0.000 0.470 24 V N -0.642 119.268 119.914 -0.008 0.000 2.427 24 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 24 V C 2.300 178.392 176.094 -0.004 0.000 1.051 24 V CA 0.845 63.139 62.300 -0.010 0.000 1.048 24 V CB -0.597 31.215 31.823 -0.018 0.000 0.666 24 V HN 0.040 nan 8.190 nan 0.000 0.456 25 I N 1.659 122.229 120.570 0.000 0.000 2.163 25 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 25 I C 2.493 178.613 176.117 0.005 0.000 1.085 25 I CA 2.748 64.051 61.300 0.006 0.000 1.347 25 I CB -1.244 36.761 38.000 0.008 0.000 1.044 25 I HN 0.509 nan 8.210 nan 0.000 0.408 26 D N 0.684 121.085 120.400 0.002 0.000 2.097 26 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 26 D C 2.271 178.571 176.300 0.001 0.000 0.989 26 D CA 1.093 55.094 54.000 0.002 0.000 0.827 26 D CB 0.126 40.927 40.800 0.001 0.000 0.966 26 D HN 0.022 nan 8.370 nan 0.000 0.456 27 V N -0.261 119.652 119.914 -0.001 0.000 2.594 27 V HA -0.174 3.945 4.120 -0.001 0.000 0.253 27 V C 2.013 178.107 176.094 -0.000 0.000 1.069 27 V CA 2.207 64.506 62.300 -0.001 0.000 1.082 27 V CB -0.487 31.334 31.823 -0.003 0.000 0.680 27 V HN 0.367 nan 8.190 nan 0.000 0.469 28 T N 0.409 114.963 114.554 0.000 0.000 2.735 28 T HA -0.139 4.210 4.350 -0.001 0.000 0.256 28 T C 1.903 176.606 174.700 0.005 0.000 1.042 28 T CA 1.484 63.586 62.100 0.002 0.000 1.147 28 T CB -0.504 68.367 68.868 0.005 0.000 0.865 28 T HN 0.628 nan 8.240 nan 0.000 0.421 29 N N 1.737 120.440 118.700 0.006 0.000 2.094 29 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 29 N C 2.033 177.546 175.510 0.005 0.000 1.023 29 N CA 2.326 55.380 53.050 0.007 0.000 0.857 29 N CB -0.210 38.281 38.487 0.006 0.000 1.013 29 N HN 0.462 nan 8.380 nan 0.000 0.426 30 K N 0.562 120.965 120.400 0.003 0.000 2.103 30 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 30 K C 2.296 178.898 176.600 0.003 0.000 1.052 30 K CA 1.610 57.898 56.287 0.003 0.000 0.945 30 K CB -1.034 31.467 32.500 0.002 0.000 0.722 30 K HN 0.644 nan 8.250 nan 0.000 0.443 31 S N -0.950 114.752 115.700 0.002 0.000 2.503 31 S HA 0.219 4.688 4.470 -0.001 0.000 0.217 31 S C 1.729 176.331 174.600 0.003 0.000 0.999 31 S CA 0.711 58.912 58.200 0.002 0.000 0.914 31 S CB 0.047 63.248 63.200 0.001 0.000 0.782 31 S HN 0.434 nan 8.310 nan 0.000 0.520 32 I N 0.387 120.960 120.570 0.004 0.000 4.456 32 I HA 0.296 4.466 4.170 -0.001 0.000 0.329 32 I C 1.476 177.597 176.117 0.007 0.000 1.313 32 I CA 0.368 61.672 61.300 0.006 0.000 1.205 32 I CB 0.638 38.643 38.000 0.008 0.000 1.179 32 I HN 0.475 nan 8.210 nan 0.000 0.419 33 G N 1.749 110.553 108.800 0.006 0.000 2.160 33 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.251 33 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.251 33 G C 0.137 175.042 174.900 0.008 0.000 1.008 33 G CA 0.356 45.460 45.100 0.006 0.000 0.724 33 G HN 0.321 nan 8.290 nan 0.000 0.514 34 S N 0.406 116.112 115.700 0.010 0.000 2.513 34 S HA 0.395 4.864 4.470 -0.001 0.000 0.276 34 S C 0.188 174.795 174.600 0.011 0.000 1.254 34 S CA -0.465 57.742 58.200 0.012 0.000 1.053 34 S CB 1.530 64.740 63.200 0.016 0.000 0.958 34 S HN 0.411 nan 8.310 nan 0.000 0.491 35 D N 3.820 124.227 120.400 0.011 0.000 2.417 35 D HA 0.052 4.691 4.640 -0.001 0.000 0.250 35 D C -1.213 175.094 176.300 0.012 0.000 1.166 35 D CA -1.677 52.329 54.000 0.009 0.000 0.881 35 D CB 1.160 41.964 40.800 0.008 0.000 1.164 35 D HN 0.179 nan 8.370 nan 0.000 0.467 36 P HA -0.213 nan 4.420 nan 0.000 0.220 36 P C 1.077 178.386 177.300 0.014 0.000 1.144 36 P CA 1.519 64.627 63.100 0.013 0.000 0.800 36 P CB 0.043 31.749 31.700 0.010 0.000 0.772 37 K N 1.019 121.425 120.400 0.010 0.000 2.209 37 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 37 K C 1.919 178.526 176.600 0.010 0.000 1.048 37 K CA 1.737 58.029 56.287 0.008 0.000 0.940 37 K CB -1.385 31.118 32.500 0.005 0.000 0.729 37 K HN 0.555 nan 8.250 nan 0.000 0.451 38 I N -3.140 117.439 120.570 0.015 0.000 3.914 38 I HA 0.414 4.584 4.170 -0.001 0.000 0.333 38 I C -0.461 175.676 176.117 0.034 0.000 1.449 38 I CA -0.707 60.605 61.300 0.019 0.000 1.135 38 I CB 0.415 38.425 38.000 0.017 0.000 1.073 38 I HN -0.089 nan 8.210 nan 0.000 0.401 39 I N 2.426 123.017 120.570 0.036 0.000 2.336 39 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 39 I C -0.369 175.789 176.117 0.069 0.000 0.991 39 I CA -0.235 61.096 61.300 0.052 0.000 1.227 39 I CB 1.002 39.024 38.000 0.037 0.000 1.366 39 I HN 0.172 nan 8.210 nan 0.000 0.466 40 N N 5.619 124.393 118.700 0.123 0.000 2.346 40 N HA 0.551 5.290 4.740 -0.001 0.000 0.289 40 N C -1.281 174.368 175.510 0.232 0.000 1.027 40 N CA -0.372 52.778 53.050 0.167 0.000 0.864 40 N CB 2.724 41.314 38.487 0.171 0.000 1.370 40 N HN 0.154 nan 8.380 nan 0.000 0.481 41 V N 2.369 122.371 119.914 0.147 0.000 2.628 41 V HA 0.558 4.678 4.120 -0.001 0.000 0.306 41 V C -0.143 176.006 176.094 0.091 0.000 1.045 41 V CA -0.800 61.549 62.300 0.082 0.000 0.905 41 V CB 2.577 34.413 31.823 0.022 0.000 0.997 41 V HN 0.483 nan 8.190 nan 0.000 0.436 42 L N 4.686 125.922 121.223 0.022 0.000 2.439 42 L HA 0.629 4.969 4.340 -0.001 0.000 0.270 42 L C -1.573 175.243 176.870 -0.090 0.000 0.972 42 L CA -0.699 54.151 54.840 0.017 0.000 0.836 42 L CB 1.756 43.879 42.059 0.107 0.000 1.255 42 L HN 0.618 nan 8.230 nan 0.000 0.404 43 L N 6.272 127.452 121.223 -0.071 0.000 2.296 43 L HA 0.712 5.052 4.340 -0.001 0.000 0.286 43 L C -1.251 175.553 176.870 -0.110 0.000 1.023 43 L CA -0.236 54.543 54.840 -0.101 0.000 0.812 43 L CB 1.779 43.801 42.059 -0.062 0.000 1.223 43 L HN 0.363 nan 8.230 nan 0.000 0.421 44 V N 5.259 125.077 119.914 -0.160 0.000 2.623 44 V HA 0.579 4.698 4.120 -0.001 0.000 0.304 44 V C -0.654 175.300 176.094 -0.235 0.000 1.054 44 V CA -0.306 61.891 62.300 -0.173 0.000 0.882 44 V CB 1.983 33.732 31.823 -0.124 0.000 1.002 44 V HN 0.926 nan 8.190 nan 0.000 0.424 45 E N 5.798 125.828 120.200 -0.283 0.000 2.283 45 E HA 0.613 4.962 4.350 -0.001 0.000 0.271 45 E C -1.139 175.162 176.600 -0.500 0.000 1.031 45 E CA -0.691 55.560 56.400 -0.248 0.000 0.868 45 E CB 1.209 30.841 29.700 -0.113 0.000 1.094 45 E HN 0.771 nan 8.360 nan 0.000 0.401 46 H N -0.493 118.605 119.070 0.048 0.000 2.961 46 H HA 0.406 4.962 4.556 0.001 0.000 0.371 46 H C -0.871 174.470 175.328 0.023 0.000 1.190 46 H CA -0.938 55.134 56.048 0.039 0.000 1.138 46 H CB 1.787 31.575 29.762 0.043 0.000 1.816 46 H HN 0.626 nan 8.280 nan 0.000 0.551 47 A N 1.485 124.389 122.820 0.140 0.000 2.401 47 A HA 0.091 4.410 4.320 -0.001 0.000 0.259 47 A C 1.385 179.014 177.584 0.074 0.000 1.103 47 A CA -0.346 51.737 52.037 0.078 0.000 0.789 47 A CB 0.380 19.413 19.000 0.054 0.000 1.035 47 A HN 0.763 nan 8.150 nan 0.000 0.491 48 E N 1.987 122.217 120.200 0.051 0.000 2.136 48 E HA -0.319 4.031 4.350 -0.001 0.000 0.202 48 E C 2.262 178.875 176.600 0.022 0.000 1.019 48 E CA 1.802 58.223 56.400 0.036 0.000 0.819 48 E CB -0.503 29.212 29.700 0.024 0.000 0.739 48 E HN 0.845 nan 8.360 nan 0.000 0.458 49 A N 1.801 124.633 122.820 0.020 0.000 1.986 49 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 49 A C 1.693 179.278 177.584 0.001 0.000 1.171 49 A CA 1.555 53.598 52.037 0.010 0.000 0.640 49 A CB -0.382 18.625 19.000 0.012 0.000 0.811 49 A HN 0.160 nan 8.150 nan 0.000 0.451 50 N N -0.622 118.081 118.700 0.006 0.000 2.383 50 N HA 0.135 4.874 4.740 -0.001 0.000 0.192 50 N C -0.255 175.212 175.510 -0.072 0.000 1.141 50 N CA 0.408 53.444 53.050 -0.023 0.000 0.851 50 N CB 0.134 38.622 38.487 0.001 0.000 0.976 50 N HN 0.531 nan 8.380 nan 0.000 0.465 51 M N 0.044 119.614 119.600 -0.050 0.000 2.134 51 M HA 0.209 4.688 4.480 -0.001 0.000 0.310 51 M C -0.446 175.824 176.300 -0.049 0.000 0.966 51 M CA -0.335 54.922 55.300 -0.073 0.000 0.922 51 M CB 2.169 34.741 32.600 -0.047 0.000 1.537 51 M HN -0.260 nan 8.290 nan 0.000 0.424 52 S N 4.646 120.311 115.700 -0.059 0.000 2.498 52 S HA 0.598 5.067 4.470 -0.001 0.000 0.324 52 S C -0.726 173.851 174.600 -0.039 0.000 1.071 52 S CA -0.705 57.471 58.200 -0.041 0.000 1.113 52 S CB 0.481 63.658 63.200 -0.038 0.000 0.976 52 S HN 0.570 nan 8.310 nan 0.000 0.462 53 I N 3.963 124.517 120.570 -0.027 0.000 2.354 53 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 53 I C 0.758 176.865 176.117 -0.017 0.000 0.989 53 I CA -0.142 61.145 61.300 -0.022 0.000 1.188 53 I CB 0.808 38.800 38.000 -0.014 0.000 1.342 53 I HN 0.829 nan 8.210 nan 0.000 0.457 54 S N 4.700 120.389 115.700 -0.017 0.000 3.631 54 S HA -0.201 4.269 4.470 -0.001 0.000 0.366 54 S C 1.372 175.964 174.600 -0.014 0.000 0.993 54 S CA 0.895 59.087 58.200 -0.014 0.000 1.167 54 S CB -1.391 61.803 63.200 -0.010 0.000 0.909 54 S HN 1.358 nan 8.310 nan 0.000 0.478 55 G N -0.032 108.758 108.800 -0.017 0.000 2.228 55 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.270 55 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.270 55 G C 0.062 174.953 174.900 -0.014 0.000 0.976 55 G CA 0.839 45.930 45.100 -0.016 0.000 0.636 55 G HN 0.751 nan 8.290 nan 0.000 0.542 56 R N -0.231 120.261 120.500 -0.013 0.000 2.442 56 R HA 0.543 4.882 4.340 -0.001 0.000 0.291 56 R C 0.521 176.814 176.300 -0.012 0.000 1.069 56 R CA -0.305 55.789 56.100 -0.011 0.000 1.022 56 R CB 0.487 30.782 30.300 -0.008 0.000 0.976 56 R HN 0.264 nan 8.270 nan 0.000 0.443 57 I N 0.000 120.564 120.570 -0.010 0.000 0.000 57 I HA 0.000 4.169 4.170 -0.001 0.000 0.000 57 I CA 0.000 61.294 61.300 -0.009 0.000 0.000 57 I CB 0.000 37.995 38.000 -0.008 0.000 0.000 57 I HN 0.000 nan 8.210 nan 0.000 0.000