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 2knt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETDIcKLPKD EGTcRDFILK WYYDPNTKSc ARFWYGGcGG NENKFGSQKE DATA SEQUENCE cEKVcAPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.032 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 1 E CB 0.000 29.637 29.700 -0.104 0.000 0.812 2 T N 0.022 114.564 114.554 -0.020 0.000 2.900 2 T HA 0.085 4.438 4.350 0.004 0.000 0.307 2 T C 0.417 175.130 174.700 0.022 0.000 1.065 2 T CA 0.957 63.060 62.100 0.006 0.000 1.105 2 T CB 0.572 69.450 68.868 0.017 0.000 0.979 2 T HN 0.363 nan 8.240 nan 0.000 0.544 3 D N 1.775 122.192 120.400 0.029 0.000 2.311 3 D HA -0.060 4.582 4.640 0.004 0.000 0.212 3 D C 1.765 178.098 176.300 0.055 0.000 0.972 3 D CA 0.599 54.623 54.000 0.041 0.000 0.887 3 D CB -0.061 40.759 40.800 0.034 0.000 0.915 3 D HN 0.445 nan 8.370 nan 0.000 0.497 4 I N 0.297 120.899 120.570 0.053 0.000 2.361 4 I HA -0.222 3.950 4.170 0.004 0.000 0.251 4 I C 1.920 178.108 176.117 0.119 0.000 1.133 4 I CA 0.603 61.943 61.300 0.066 0.000 1.413 4 I CB -1.156 36.877 38.000 0.055 0.000 1.073 4 I HN 0.204 nan 8.210 nan 0.000 0.424 5 c N 0.419 119.096 118.600 0.129 0.000 2.449 5 c HA -0.078 4.495 4.570 0.004 0.000 0.283 5 c C 2.261 176.524 174.090 0.287 0.000 1.453 5 c CA 0.375 56.822 56.329 0.198 0.000 1.779 5 c CB -1.174 41.335 42.510 -0.001 0.000 1.779 5 c HN 0.439 nan 8.230 nan 0.000 0.546 6 K N 0.159 120.669 120.400 0.183 0.000 2.374 6 K HA 0.238 4.561 4.320 0.004 0.000 0.196 6 K C 0.209 176.880 176.600 0.117 0.000 1.023 6 K CA -0.038 56.347 56.287 0.163 0.000 1.103 6 K CB 0.127 32.696 32.500 0.115 0.000 0.848 6 K HN 0.439 nan 8.250 nan 0.000 0.528 7 L N 3.379 124.666 121.223 0.106 0.000 2.461 7 L HA 0.103 4.446 4.340 0.004 0.000 0.272 7 L C -1.892 175.002 176.870 0.040 0.000 1.197 7 L CA -1.822 53.052 54.840 0.056 0.000 0.836 7 L CB -0.066 42.014 42.059 0.036 0.000 1.105 7 L HN -0.051 nan 8.230 nan 0.000 0.477 8 P HA 0.009 nan 4.420 nan 0.000 0.272 8 P C -0.906 176.265 177.300 -0.216 0.000 1.223 8 P CA -0.484 62.568 63.100 -0.079 0.000 0.784 8 P CB 0.564 32.218 31.700 -0.077 0.000 0.923 9 K N 1.742 121.873 120.400 -0.448 0.000 2.484 9 K HA -0.037 4.285 4.320 0.004 0.000 0.280 9 K C -0.475 175.804 176.600 -0.535 0.000 1.013 9 K CA 0.521 56.283 56.287 -0.875 0.000 1.029 9 K CB -0.084 31.586 32.500 -1.383 0.000 0.902 9 K HN 0.372 nan 8.250 nan 0.000 0.481 10 D N 4.075 124.173 120.400 -0.503 0.000 2.402 10 D HA 0.112 4.754 4.640 0.004 0.000 0.252 10 D C -0.067 176.306 176.300 0.121 0.000 1.294 10 D CA -0.328 53.587 54.000 -0.142 0.000 0.948 10 D CB 1.196 41.959 40.800 -0.062 0.000 1.202 10 D HN 0.602 nan 8.370 nan 0.000 0.561 11 E N 1.847 122.167 120.200 0.201 0.000 2.347 11 E HA 0.166 4.518 4.350 0.004 0.000 0.196 11 E C 1.276 178.135 176.600 0.432 0.000 1.008 11 E CA 0.487 57.169 56.400 0.470 0.000 0.852 11 E CB 0.100 29.996 29.700 0.327 0.000 0.783 11 E HN 0.748 nan 8.360 nan 0.000 0.505 12 G N 0.904 109.883 108.800 0.299 0.000 2.601 12 G HA2 -0.305 3.658 3.960 0.004 0.000 0.252 12 G HA3 -0.305 3.658 3.960 0.004 0.000 0.252 12 G C 0.184 175.133 174.900 0.082 0.000 1.294 12 G CA 0.071 45.302 45.100 0.217 0.000 0.912 12 G HN 0.340 nan 8.290 nan 0.000 0.574 13 T N -4.106 110.430 114.554 -0.030 0.000 2.696 13 T HA 0.676 5.028 4.350 0.004 0.000 0.291 13 T C 0.276 174.846 174.700 -0.217 0.000 1.095 13 T CA 0.404 62.460 62.100 -0.074 0.000 1.026 13 T CB 1.361 70.210 68.868 -0.032 0.000 1.390 13 T HN 2.642 nan 8.240 nan 0.000 0.513 14 c N 0.079 118.555 118.600 -0.207 0.000 0.168 14 c HA 0.004 4.577 4.570 0.004 0.000 0.017 14 c C 0.528 174.294 174.090 -0.540 0.000 0.171 14 c CA -0.701 55.450 56.329 -0.297 0.000 0.499 14 c CB -0.658 41.678 42.510 -0.291 0.000 3.212 14 c HN 1.105 nan 8.230 nan 0.000 1.118 15 R N 0.472 120.648 120.500 -0.540 0.000 2.700 15 R HA 0.173 4.515 4.340 0.004 0.000 0.399 15 R C -0.813 175.111 176.300 -0.628 0.000 1.115 15 R CA -0.101 55.550 56.100 -0.749 0.000 1.058 15 R CB 0.140 30.320 30.300 -0.200 0.000 1.389 15 R HN 0.674 nan 8.270 nan 0.000 0.582 16 D N 1.290 121.319 120.400 -0.618 0.000 2.781 16 D HA 0.138 4.780 4.640 0.004 0.000 0.254 16 D C -0.273 175.863 176.300 -0.274 0.000 1.213 16 D CA -0.193 53.617 54.000 -0.316 0.000 0.994 16 D CB -0.157 40.526 40.800 -0.195 0.000 1.019 16 D HN -0.044 nan 8.370 nan 0.000 0.514 17 F N 1.246 121.193 119.950 -0.004 0.000 2.543 17 F HA 0.193 4.720 4.527 -0.000 0.000 0.375 17 F C 0.890 176.831 175.800 0.235 0.000 1.075 17 F CA -0.100 57.961 58.000 0.101 0.000 1.225 17 F CB 0.618 39.643 39.000 0.041 0.000 1.099 17 F HN 0.114 nan 8.300 nan 0.000 0.561 18 I N 4.538 125.365 120.570 0.428 0.000 2.619 18 I HA 0.339 4.512 4.170 0.004 0.000 0.292 18 I C -1.298 174.834 176.117 0.026 0.000 1.100 18 I CA -0.775 60.670 61.300 0.242 0.000 1.043 18 I CB 1.432 39.513 38.000 0.136 0.000 1.239 18 I HN 0.400 nan 8.210 nan 0.000 0.420 19 L N 7.722 128.774 121.223 -0.285 0.000 2.360 19 L HA 0.350 4.692 4.340 0.004 0.000 0.276 19 L C -0.226 176.379 176.870 -0.443 0.000 1.121 19 L CA -0.101 54.317 54.840 -0.702 0.000 0.845 19 L CB 0.362 41.933 42.059 -0.814 0.000 1.143 19 L HN 0.537 nan 8.230 nan 0.000 0.452 20 K N 2.728 122.755 120.400 -0.622 0.000 2.378 20 K HA 0.502 4.824 4.320 0.004 0.000 0.244 20 K C -1.414 174.970 176.600 -0.361 0.000 1.039 20 K CA -0.648 55.385 56.287 -0.424 0.000 0.863 20 K CB 1.983 34.137 32.500 -0.577 0.000 1.326 20 K HN 0.311 nan 8.250 nan 0.000 0.460 21 W N 0.804 122.216 121.300 0.186 0.000 2.761 21 W HA 0.404 5.066 4.660 0.003 0.000 0.340 21 W C -0.450 176.473 176.519 0.673 0.000 1.072 21 W CA -0.474 57.101 57.345 0.382 0.000 1.215 21 W CB 1.023 30.611 29.460 0.214 0.000 1.420 21 W HN 0.478 nan 8.180 nan 0.000 0.519 22 Y N 0.401 121.087 120.300 0.644 0.000 2.545 22 Y HA 0.643 5.206 4.550 0.021 0.000 0.348 22 Y C -1.618 174.514 175.900 0.386 0.000 1.002 22 Y CA -2.668 55.712 58.100 0.467 0.000 1.039 22 Y CB 0.688 39.197 38.460 0.082 0.000 1.271 22 Y HN 0.452 nan 8.280 nan 0.000 0.467 23 Y N 2.757 123.145 120.300 0.147 0.000 2.316 23 Y HA 0.372 4.922 4.550 -0.001 0.000 0.331 23 Y C -0.595 175.266 175.900 -0.065 0.000 1.083 23 Y CA -0.646 57.427 58.100 -0.046 0.000 1.206 23 Y CB 0.845 39.333 38.460 0.048 0.000 1.195 23 Y HN 0.805 nan 8.280 nan 0.000 0.497 24 D N 8.697 128.641 120.400 -0.760 0.000 2.412 24 D HA 0.252 4.894 4.640 0.004 0.000 0.224 24 D C -1.988 173.871 176.300 -0.736 0.000 1.093 24 D CA -2.545 51.150 54.000 -0.508 0.000 0.850 24 D CB 1.814 42.395 40.800 -0.365 0.000 1.046 24 D HN 0.351 nan 8.370 nan 0.000 0.507 25 P HA -0.073 nan 4.420 nan 0.000 0.223 25 P C 0.707 177.924 177.300 -0.139 0.000 1.151 25 P CA 0.561 63.537 63.100 -0.206 0.000 0.787 25 P CB 0.553 32.294 31.700 0.067 0.000 0.788 26 N N -0.365 118.261 118.700 -0.123 0.000 2.354 26 N HA -0.054 4.689 4.740 0.004 0.000 0.179 26 N C 1.592 177.050 175.510 -0.085 0.000 1.021 26 N CA 1.814 54.821 53.050 -0.071 0.000 0.887 26 N CB -0.744 37.719 38.487 -0.040 0.000 0.974 26 N HN 0.324 nan 8.380 nan 0.000 0.437 27 T N -2.349 112.115 114.554 -0.149 0.000 3.040 27 T HA 0.210 4.562 4.350 0.004 0.000 0.250 27 T C 0.402 175.019 174.700 -0.139 0.000 1.058 27 T CA -0.254 61.773 62.100 -0.122 0.000 0.988 27 T CB 0.206 69.004 68.868 -0.116 0.000 0.993 27 T HN 0.048 nan 8.240 nan 0.000 0.519 28 K N 1.446 121.707 120.400 -0.231 0.000 3.117 28 K HA -0.153 4.169 4.320 0.004 0.000 0.269 28 K C -0.207 176.349 176.600 -0.073 0.000 1.098 28 K CA 0.721 56.928 56.287 -0.134 0.000 0.785 28 K CB -2.550 29.972 32.500 0.036 0.000 1.242 28 K HN 0.791 nan 8.250 nan 0.000 0.491 29 S N -1.847 113.676 115.700 -0.295 0.000 2.596 29 S HA 0.609 5.081 4.470 0.004 0.000 0.270 29 S C -0.149 174.343 174.600 -0.180 0.000 1.155 29 S CA -1.054 57.089 58.200 -0.095 0.000 0.827 29 S CB 2.065 65.229 63.200 -0.060 0.000 1.130 29 S HN 0.223 nan 8.310 nan 0.000 0.467 30 c N 1.551 120.145 118.600 -0.010 0.000 2.405 30 c HA 0.984 5.557 4.570 0.004 0.000 0.365 30 c C 0.846 175.017 174.090 0.135 0.000 1.233 30 c CA 0.159 56.502 56.329 0.023 0.000 2.230 30 c CB 0.306 42.891 42.510 0.125 0.000 2.443 30 c HN 1.138 nan 8.230 nan 0.000 0.556 31 A N 2.569 125.389 122.820 0.001 0.000 2.527 31 A HA 0.809 5.131 4.320 0.004 0.000 0.293 31 A C -0.669 176.889 177.584 -0.043 0.000 1.117 31 A CA -0.713 51.339 52.037 0.025 0.000 0.723 31 A CB 0.991 19.915 19.000 -0.127 0.000 1.313 31 A HN 0.871 nan 8.150 nan 0.000 0.411 32 R N -0.469 119.789 120.500 -0.403 0.000 2.500 32 R HA 0.639 4.982 4.340 0.004 0.000 0.275 32 R C -1.064 175.215 176.300 -0.036 0.000 1.051 32 R CA 0.017 55.733 56.100 -0.640 0.000 1.088 32 R CB 0.805 30.597 30.300 -0.847 0.000 1.063 32 R HN 0.722 nan 8.270 nan 0.000 0.511 33 F N -1.526 118.245 119.950 -0.298 0.000 2.668 33 F HA 0.452 4.986 4.527 0.011 0.000 0.309 33 F C -1.963 173.727 175.800 -0.185 0.000 1.117 33 F CA -1.890 56.034 58.000 -0.127 0.000 0.951 33 F CB 0.747 39.751 39.000 0.007 0.000 1.323 33 F HN 0.397 nan 8.300 nan 0.000 0.451 34 W N 2.833 124.157 121.300 0.040 0.000 2.331 34 W HA 0.471 5.129 4.660 -0.003 0.000 0.306 34 W C -1.153 175.459 176.519 0.156 0.000 1.162 34 W CA -0.533 56.815 57.345 0.005 0.000 1.232 34 W CB 1.027 30.509 29.460 0.037 0.000 1.235 34 W HN 0.543 nan 8.180 nan 0.000 0.479 35 Y N 2.418 122.778 120.300 0.100 0.000 2.341 35 Y HA 0.488 5.031 4.550 -0.012 0.000 0.337 35 Y C 1.021 177.028 175.900 0.178 0.000 1.014 35 Y CA -1.065 57.107 58.100 0.121 0.000 1.111 35 Y CB 1.645 40.038 38.460 -0.112 0.000 1.194 35 Y HN 0.552 nan 8.280 nan 0.000 0.462 36 G N 2.080 110.638 108.800 -0.403 0.000 2.712 36 G HA2 0.301 4.263 3.960 0.004 0.000 0.212 36 G HA3 0.301 4.263 3.960 0.004 0.000 0.212 36 G C 1.015 175.392 174.900 -0.872 0.000 1.142 36 G CA 0.439 45.100 45.100 -0.732 0.000 0.789 36 G HN 1.569 nan 8.290 nan 0.000 0.535 37 G N -2.001 105.990 108.800 -1.349 0.000 2.253 37 G HA2 -0.223 3.739 3.960 0.004 0.000 0.209 37 G HA3 -0.223 3.739 3.960 0.004 0.000 0.209 37 G C 0.140 174.766 174.900 -0.457 0.000 0.997 37 G CA 0.094 44.729 45.100 -0.775 0.000 0.640 37 G HN 0.653 nan 8.290 nan 0.000 0.496 38 c N -0.194 118.146 118.600 -0.433 0.000 2.889 38 c HA 0.793 5.365 4.570 0.004 0.000 0.307 38 c C 1.532 175.666 174.090 0.073 0.000 1.251 38 c CA 0.287 56.566 56.329 -0.083 0.000 1.593 38 c CB 1.032 43.486 42.510 -0.093 0.000 2.104 38 c HN 2.153 nan 8.230 nan 0.000 0.476 39 G N 1.327 110.212 108.800 0.142 0.000 2.198 39 G HA2 -0.026 3.937 3.960 0.004 0.000 0.260 39 G HA3 -0.026 3.937 3.960 0.004 0.000 0.260 39 G C 0.368 175.401 174.900 0.223 0.000 1.025 39 G CA 0.470 45.657 45.100 0.145 0.000 0.769 39 G HN 1.344 nan 8.290 nan 0.000 0.507 40 G N -0.212 108.788 108.800 0.332 0.000 2.510 40 G HA2 0.663 4.625 3.960 0.004 0.000 0.280 40 G HA3 0.663 4.625 3.960 0.004 0.000 0.280 40 G C 0.145 175.057 174.900 0.021 0.000 1.386 40 G CA 0.182 45.383 45.100 0.168 0.000 1.047 40 G HN 1.172 nan 8.290 nan 0.000 0.527 41 N N -2.823 115.844 118.700 -0.056 0.000 3.038 41 N HA 0.250 4.993 4.740 0.004 0.000 0.307 41 N C 0.146 175.595 175.510 -0.101 0.000 1.441 41 N CA -0.793 52.223 53.050 -0.056 0.000 0.772 41 N CB 1.187 39.651 38.487 -0.039 0.000 1.651 41 N HN 0.406 nan 8.380 nan 0.000 0.593 42 E N -1.439 118.708 120.200 -0.087 0.000 2.481 42 E HA -0.004 4.348 4.350 0.004 0.000 0.195 42 E C -0.269 176.217 176.600 -0.190 0.000 1.047 42 E CA 0.220 56.539 56.400 -0.136 0.000 0.867 42 E CB -0.138 29.504 29.700 -0.097 0.000 0.858 42 E HN 0.405 nan 8.360 nan 0.000 0.513 43 N N 2.152 120.803 118.700 -0.083 0.000 3.124 43 N HA 0.028 4.771 4.740 0.004 0.000 0.284 43 N C -1.307 174.241 175.510 0.063 0.000 1.209 43 N CA 0.203 53.275 53.050 0.038 0.000 1.149 43 N CB -0.187 38.401 38.487 0.168 0.000 1.434 43 N HN -0.029 nan 8.380 nan 0.000 0.529 44 K N 2.223 122.452 120.400 -0.284 0.000 2.606 44 K HA 0.271 4.594 4.320 0.004 0.000 0.259 44 K C -1.837 174.518 176.600 -0.409 0.000 1.001 44 K CA -0.453 55.801 56.287 -0.056 0.000 0.881 44 K CB 0.451 32.884 32.500 -0.111 0.000 1.288 44 K HN -0.008 nan 8.250 nan 0.000 0.452 45 F N 0.912 120.992 119.950 0.217 0.000 2.588 45 F HA 0.410 4.942 4.527 0.009 0.000 0.314 45 F C 1.265 177.185 175.800 0.201 0.000 1.069 45 F CA -0.791 57.309 58.000 0.167 0.000 0.931 45 F CB 2.395 41.493 39.000 0.163 0.000 1.260 45 F HN 0.647 nan 8.300 nan 0.000 0.465 46 G N -0.097 108.886 108.800 0.305 0.000 2.712 46 G HA2 0.239 4.202 3.960 0.004 0.000 0.212 46 G HA3 0.239 4.202 3.960 0.004 0.000 0.212 46 G C -0.048 175.018 174.900 0.277 0.000 1.142 46 G CA 0.663 45.906 45.100 0.237 0.000 0.789 46 G HN 0.577 nan 8.290 nan 0.000 0.535 47 S N -2.054 113.752 115.700 0.178 0.000 2.588 47 S HA 0.378 4.851 4.470 0.004 0.000 0.275 47 S C 0.490 174.668 174.600 -0.704 0.000 1.130 47 S CA -0.488 57.627 58.200 -0.142 0.000 0.855 47 S CB 1.994 65.126 63.200 -0.113 0.000 1.116 47 S HN 0.045 nan 8.310 nan 0.000 0.472 48 Q N 0.926 119.827 119.800 -1.500 0.000 2.170 48 Q HA -0.140 4.203 4.340 0.004 0.000 0.203 48 Q C 1.909 177.499 176.000 -0.683 0.000 0.976 48 Q CA 1.703 56.593 55.803 -1.522 0.000 0.858 48 Q CB -0.165 27.517 28.738 -1.762 0.000 0.907 48 Q HN 0.791 nan 8.270 nan 0.000 0.433 49 K N 0.126 120.240 120.400 -0.477 0.000 2.057 49 K HA -0.230 4.093 4.320 0.004 0.000 0.206 49 K C 1.911 178.350 176.600 -0.267 0.000 1.050 49 K CA 1.624 57.730 56.287 -0.301 0.000 0.935 49 K CB -0.026 32.347 32.500 -0.211 0.000 0.715 49 K HN 0.050 nan 8.250 nan 0.000 0.439 50 E N 0.665 120.722 120.200 -0.238 0.000 2.072 50 E HA -0.182 4.170 4.350 0.004 0.000 0.191 50 E C 1.950 178.284 176.600 -0.443 0.000 0.985 50 E CA 1.366 57.649 56.400 -0.195 0.000 0.801 50 E CB -0.587 29.104 29.700 -0.014 0.000 0.750 50 E HN 0.425 nan 8.360 nan 0.000 0.452 51 c N 0.892 119.107 118.600 -0.640 0.000 2.413 51 c HA -0.105 4.467 4.570 0.004 0.000 0.276 51 c C 2.357 176.064 174.090 -0.639 0.000 1.248 51 c CA 1.282 56.940 56.329 -1.119 0.000 1.742 51 c CB -0.940 41.258 42.510 -0.521 0.000 2.017 51 c HN 0.447 nan 8.230 nan 0.000 0.481 52 E N 0.550 120.514 120.200 -0.394 0.000 2.106 52 E HA -0.155 4.198 4.350 0.004 0.000 0.192 52 E C 2.237 178.684 176.600 -0.254 0.000 0.984 52 E CA 1.018 57.260 56.400 -0.262 0.000 0.806 52 E CB -0.376 29.203 29.700 -0.201 0.000 0.750 52 E HN 0.700 nan 8.360 nan 0.000 0.458 53 K N 0.448 120.696 120.400 -0.253 0.000 2.026 53 K HA -0.070 4.252 4.320 0.004 0.000 0.208 53 K C 2.208 178.690 176.600 -0.196 0.000 1.048 53 K CA 1.028 57.203 56.287 -0.186 0.000 0.929 53 K CB -0.010 32.403 32.500 -0.146 0.000 0.713 53 K HN -0.042 nan 8.250 nan 0.000 0.439 54 V N 0.161 119.919 119.914 -0.260 0.000 2.591 54 V HA -0.209 3.913 4.120 0.004 0.000 0.249 54 V C 1.956 177.906 176.094 -0.240 0.000 1.053 54 V CA 1.306 63.491 62.300 -0.192 0.000 1.068 54 V CB 0.004 31.756 31.823 -0.120 0.000 0.689 54 V HN 0.408 nan 8.190 nan 0.000 0.462 55 c N -1.174 117.184 118.600 -0.402 0.000 2.937 55 c HA 0.609 5.181 4.570 0.004 0.000 0.426 55 c C 1.429 175.053 174.090 -0.776 0.000 1.321 55 c CA -0.384 55.569 56.329 -0.627 0.000 2.082 55 c CB -0.257 41.732 42.510 -0.869 0.000 2.834 55 c HN 0.480 nan 8.230 nan 0.000 0.593 56 A N 2.643 125.177 122.820 -0.476 0.000 2.371 56 A HA 0.475 4.798 4.320 0.004 0.000 0.257 56 A C -0.646 176.861 177.584 -0.128 0.000 1.089 56 A CA -0.551 51.362 52.037 -0.205 0.000 0.794 56 A CB 0.015 18.997 19.000 -0.029 0.000 1.029 56 A HN 0.372 nan 8.150 nan 0.000 0.488 57 P HA -0.050 nan 4.420 nan 0.000 0.215 57 P C 1.104 178.385 177.300 -0.032 0.000 1.157 57 P CA 1.823 64.909 63.100 -0.024 0.000 0.863 57 P CB -0.562 31.151 31.700 0.021 0.000 0.787 58 V N 0.000 119.899 119.914 -0.026 0.000 2.409 58 V HA 0.000 4.122 4.120 0.004 0.000 0.244 58 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 58 V CB 0.000 nan 31.823 nan 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556