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 1jo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PWATAEYDYD AAEDNELTFV ENDKIINIEF VDDDWWLGEL EKDGSKGLFP DATA SEQUENCE SNYVSLGN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.082 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 2 W N 0.146 121.441 121.300 -0.008 0.000 2.671 2 W HA 0.861 5.522 4.660 0.001 0.000 0.360 2 W C -1.515 175.003 176.519 -0.003 0.000 1.128 2 W CA -0.845 56.486 57.345 -0.023 0.000 1.184 2 W CB 1.043 30.482 29.460 -0.034 0.000 1.415 2 W HN 0.727 nan 8.180 nan 0.000 0.604 3 A N 0.855 123.852 122.820 0.296 0.000 2.566 3 A HA 0.755 5.075 4.320 0.001 0.000 0.292 3 A C -1.241 176.465 177.584 0.203 0.000 1.112 3 A CA -0.666 51.450 52.037 0.132 0.000 0.707 3 A CB 1.578 20.650 19.000 0.119 0.000 1.302 3 A HN 0.448 nan 8.150 nan 0.000 0.409 4 T N 1.584 116.201 114.554 0.105 0.000 2.797 4 T HA 0.613 4.964 4.350 0.001 0.000 0.279 4 T C 0.257 174.932 174.700 -0.042 0.000 0.991 4 T CA 0.283 62.419 62.100 0.060 0.000 0.979 4 T CB 1.358 70.287 68.868 0.102 0.000 0.943 4 T HN 1.312 nan 8.240 nan 0.000 0.444 5 A N 2.631 125.378 122.820 -0.120 0.000 2.488 5 A HA 0.248 4.568 4.320 0.001 0.000 0.249 5 A C 1.269 178.843 177.584 -0.017 0.000 1.083 5 A CA -0.181 51.813 52.037 -0.071 0.000 0.768 5 A CB 0.162 19.134 19.000 -0.048 0.000 1.017 5 A HN 0.855 nan 8.150 nan 0.000 0.496 6 E N 0.793 120.959 120.200 -0.057 0.000 2.340 6 E HA 0.055 4.405 4.350 0.001 0.000 0.194 6 E C -0.789 175.424 176.600 -0.645 0.000 0.996 6 E CA 1.008 57.175 56.400 -0.388 0.000 0.869 6 E CB 0.144 29.514 29.700 -0.550 0.000 0.835 6 E HN 0.746 nan 8.360 nan 0.000 0.493 7 Y N 0.075 120.501 120.300 0.210 0.000 2.588 7 Y HA 0.237 4.788 4.550 0.001 0.000 0.343 7 Y C -0.211 175.922 175.900 0.389 0.000 1.065 7 Y CA -1.515 56.715 58.100 0.218 0.000 1.038 7 Y CB 0.903 39.411 38.460 0.080 0.000 1.297 7 Y HN -0.275 nan 8.280 nan 0.000 0.467 8 D N 0.935 121.591 120.400 0.427 0.000 2.443 8 D HA 0.057 4.697 4.640 0.001 0.000 0.239 8 D C -1.141 175.288 176.300 0.216 0.000 1.136 8 D CA 0.685 54.849 54.000 0.273 0.000 0.879 8 D CB 0.414 41.298 40.800 0.140 0.000 1.195 8 D HN 0.456 nan 8.370 nan 0.000 0.443 9 Y N 1.334 121.403 120.300 -0.385 0.000 2.373 9 Y HA 0.228 4.778 4.550 0.001 0.000 0.336 9 Y C -1.279 174.298 175.900 -0.538 0.000 0.979 9 Y CA -0.982 56.697 58.100 -0.703 0.000 1.080 9 Y CB 1.316 38.946 38.460 -1.383 0.000 1.190 9 Y HN 0.141 nan 8.280 nan 0.000 0.446 10 D N 5.165 124.892 120.400 -1.122 0.000 2.280 10 D HA 0.462 5.102 4.640 0.001 0.000 0.236 10 D C -0.300 175.420 176.300 -0.967 0.000 1.082 10 D CA -0.049 53.489 54.000 -0.770 0.000 0.834 10 D CB 1.705 42.245 40.800 -0.434 0.000 1.100 10 D HN 0.779 nan 8.370 nan 0.000 0.486 11 A N 1.732 124.262 122.820 -0.484 0.000 2.520 11 A HA 0.424 4.744 4.320 0.001 0.000 0.235 11 A C 0.829 178.323 177.584 -0.150 0.000 1.065 11 A CA 0.348 52.276 52.037 -0.181 0.000 0.764 11 A CB 0.476 19.473 19.000 -0.005 0.000 1.002 11 A HN 0.619 nan 8.150 nan 0.000 0.502 12 A N 1.037 123.838 122.820 -0.031 0.000 2.508 12 A HA 0.458 4.778 4.320 0.001 0.000 0.250 12 A C 0.353 177.939 177.584 0.003 0.000 1.208 12 A CA 0.049 52.075 52.037 -0.019 0.000 0.960 12 A CB 0.307 19.311 19.000 0.007 0.000 1.099 12 A HN 0.710 nan 8.150 nan 0.000 0.542 13 E N -0.510 119.702 120.200 0.021 0.000 2.429 13 E HA 0.224 4.574 4.350 0.001 0.000 0.276 13 E C -0.885 175.725 176.600 0.016 0.000 0.953 13 E CA -0.627 55.776 56.400 0.004 0.000 0.787 13 E CB 0.923 30.610 29.700 -0.022 0.000 1.307 13 E HN 0.029 nan 8.360 nan 0.000 0.458 14 D N 0.567 120.970 120.400 0.006 0.000 2.264 14 D HA -0.122 4.518 4.640 0.001 0.000 0.208 14 D C 1.067 177.384 176.300 0.028 0.000 0.966 14 D CA 0.948 54.956 54.000 0.014 0.000 0.864 14 D CB 0.065 40.868 40.800 0.005 0.000 0.933 14 D HN 0.367 nan 8.370 nan 0.000 0.499 15 N N 0.459 119.172 118.700 0.021 0.000 2.322 15 N HA -0.043 4.697 4.740 0.001 0.000 0.194 15 N C -0.025 175.535 175.510 0.082 0.000 1.126 15 N CA 0.058 53.128 53.050 0.033 0.000 0.845 15 N CB 0.060 38.543 38.487 -0.005 0.000 0.976 15 N HN 0.115 nan 8.380 nan 0.000 0.475 16 E N 0.094 120.365 120.200 0.119 0.000 2.212 16 E HA 0.393 4.743 4.350 0.001 0.000 0.270 16 E C -0.342 176.402 176.600 0.240 0.000 0.956 16 E CA -0.895 55.642 56.400 0.228 0.000 0.825 16 E CB 1.965 31.848 29.700 0.304 0.000 1.167 16 E HN 0.077 nan 8.360 nan 0.000 0.400 17 L N 0.930 122.353 121.223 0.334 0.000 2.456 17 L HA 0.313 4.653 4.340 0.001 0.000 0.257 17 L C 0.186 177.207 176.870 0.252 0.000 1.162 17 L CA -0.049 54.978 54.840 0.311 0.000 0.808 17 L CB 0.898 43.219 42.059 0.436 0.000 1.136 17 L HN 0.479 nan 8.230 nan 0.000 0.466 18 T N 1.930 116.575 114.554 0.152 0.000 2.848 18 T HA 0.692 5.042 4.350 0.001 0.000 0.285 18 T C -0.866 173.890 174.700 0.094 0.000 0.995 18 T CA -0.331 61.759 62.100 -0.017 0.000 0.970 18 T CB 1.100 69.948 68.868 -0.034 0.000 0.976 18 T HN 0.401 nan 8.240 nan 0.000 0.441 19 F N 0.871 120.865 119.950 0.074 0.000 2.741 19 F HA 0.845 5.372 4.527 0.001 0.000 0.313 19 F C -1.060 174.779 175.800 0.065 0.000 1.153 19 F CA -1.585 56.444 58.000 0.049 0.000 0.931 19 F CB 0.524 39.535 39.000 0.019 0.000 1.335 19 F HN 0.439 nan 8.300 nan 0.000 0.460 20 V N -1.880 118.256 119.914 0.370 0.000 3.046 20 V HA 0.570 4.690 4.120 0.001 0.000 0.316 20 V C -0.128 176.134 176.094 0.281 0.000 1.104 20 V CA -1.065 61.390 62.300 0.258 0.000 1.006 20 V CB 1.591 33.496 31.823 0.136 0.000 1.058 20 V HN 1.103 nan 8.190 nan 0.000 0.440 21 E N 2.246 122.574 120.200 0.214 0.000 2.568 21 E HA -0.065 4.286 4.350 0.001 0.000 0.262 21 E C 0.387 177.033 176.600 0.076 0.000 0.961 21 E CA 1.178 57.658 56.400 0.133 0.000 0.945 21 E CB 0.019 29.767 29.700 0.080 0.000 0.924 21 E HN 0.891 nan 8.360 nan 0.000 0.467 22 N N 1.686 120.407 118.700 0.035 0.000 2.980 22 N HA -0.170 4.570 4.740 0.001 0.000 0.219 22 N C -1.024 174.487 175.510 0.001 0.000 0.883 22 N CA 1.294 54.353 53.050 0.014 0.000 1.018 22 N CB -1.031 37.464 38.487 0.015 0.000 1.041 22 N HN 0.523 nan 8.380 nan 0.000 0.592 23 D N 1.736 122.137 120.400 0.001 0.000 2.399 23 D HA 0.162 4.803 4.640 0.001 0.000 0.241 23 D C 0.739 176.970 176.300 -0.117 0.000 1.133 23 D CA 0.556 54.529 54.000 -0.044 0.000 0.890 23 D CB 0.697 41.488 40.800 -0.015 0.000 1.201 23 D HN 0.108 nan 8.370 nan 0.000 0.432 24 K N 1.345 121.677 120.400 -0.113 0.000 2.156 24 K HA 0.479 4.799 4.320 0.001 0.000 0.271 24 K C -0.485 176.018 176.600 -0.161 0.000 0.995 24 K CA -0.722 55.506 56.287 -0.098 0.000 0.890 24 K CB 1.265 33.683 32.500 -0.137 0.000 1.073 24 K HN 0.226 nan 8.250 nan 0.000 0.454 25 I N 4.302 124.779 120.570 -0.155 0.000 2.389 25 I HA 0.356 4.526 4.170 0.001 0.000 0.288 25 I C -0.028 176.087 176.117 -0.003 0.000 0.999 25 I CA -0.501 60.676 61.300 -0.205 0.000 1.129 25 I CB 1.289 38.986 38.000 -0.506 0.000 1.288 25 I HN 0.524 nan 8.210 nan 0.000 0.444 26 I N 2.527 123.103 120.570 0.010 0.000 3.023 26 I HA 0.630 4.801 4.170 0.001 0.000 0.312 26 I C -0.172 175.985 176.117 0.065 0.000 1.056 26 I CA -0.851 60.497 61.300 0.081 0.000 1.033 26 I CB 1.634 39.640 38.000 0.010 0.000 1.233 26 I HN 0.541 nan 8.210 nan 0.000 0.462 27 N N 2.099 120.844 118.700 0.076 0.000 2.714 27 N HA -0.163 4.578 4.740 0.001 0.000 0.253 27 N C -0.594 174.916 175.510 -0.001 0.000 1.024 27 N CA 0.750 53.823 53.050 0.038 0.000 0.726 27 N CB -1.398 37.108 38.487 0.031 0.000 0.908 27 N HN 0.606 nan 8.380 nan 0.000 0.542 28 I N 0.754 121.293 120.570 -0.050 0.000 2.588 28 I HA -0.024 4.147 4.170 0.001 0.000 0.283 28 I C 0.868 176.746 176.117 -0.399 0.000 1.119 28 I CA 0.601 61.783 61.300 -0.197 0.000 1.419 28 I CB 0.481 38.291 38.000 -0.317 0.000 1.394 28 I HN 0.019 nan 8.210 nan 0.000 0.562 29 E N 5.897 125.873 120.200 -0.374 0.000 2.191 29 E HA 0.288 4.638 4.350 0.001 0.000 0.263 29 E C -1.178 175.164 176.600 -0.430 0.000 0.881 29 E CA -0.600 55.618 56.400 -0.303 0.000 0.757 29 E CB 1.485 31.136 29.700 -0.081 0.000 1.147 29 E HN 0.342 nan 8.360 nan 0.000 0.414 30 F N 2.915 122.717 119.950 -0.246 0.000 2.640 30 F HA 0.010 4.538 4.527 0.001 0.000 0.354 30 F C 1.611 177.386 175.800 -0.042 0.000 1.213 30 F CA -0.380 57.419 58.000 -0.335 0.000 1.314 30 F CB -0.028 38.725 39.000 -0.411 0.000 1.679 30 F HN 0.361 nan 8.300 nan 0.000 0.622 31 V N -2.601 117.399 119.914 0.143 0.000 3.041 31 V HA 0.001 4.122 4.120 0.001 0.000 0.260 31 V C 0.314 176.519 176.094 0.186 0.000 1.105 31 V CA 1.078 63.464 62.300 0.143 0.000 1.125 31 V CB -0.431 31.455 31.823 0.104 0.000 0.730 31 V HN 0.500 nan 8.190 nan 0.000 0.479 32 D N -2.259 118.316 120.400 0.292 0.000 2.615 32 D HA 0.264 4.905 4.640 0.001 0.000 0.267 32 D C 0.099 176.615 176.300 0.361 0.000 1.236 32 D CA -0.362 53.800 54.000 0.270 0.000 0.839 32 D CB 1.590 42.540 40.800 0.249 0.000 1.380 32 D HN -0.144 nan 8.370 nan 0.000 0.433 33 D N -0.282 120.269 120.400 0.253 0.000 2.117 33 D HA -0.057 4.583 4.640 0.001 0.000 0.198 33 D C 0.503 176.873 176.300 0.116 0.000 0.982 33 D CA 1.093 55.233 54.000 0.233 0.000 0.828 33 D CB 0.173 41.053 40.800 0.132 0.000 0.967 33 D HN 0.402 nan 8.370 nan 0.000 0.464 34 D N -1.651 118.764 120.400 0.025 0.000 2.392 34 D HA 0.034 4.675 4.640 0.001 0.000 0.206 34 D C -0.076 175.869 176.300 -0.592 0.000 1.046 34 D CA 0.114 53.963 54.000 -0.251 0.000 0.865 34 D CB 0.569 41.296 40.800 -0.123 0.000 0.969 34 D HN 0.196 nan 8.370 nan 0.000 0.509 35 W N 0.408 121.557 121.300 -0.252 0.000 2.781 35 W HA 0.337 4.997 4.660 0.000 0.000 0.333 35 W C -0.657 175.762 176.519 -0.166 0.000 1.047 35 W CA -0.928 56.230 57.345 -0.311 0.000 1.236 35 W CB 1.292 30.657 29.460 -0.158 0.000 1.394 35 W HN -0.258 nan 8.180 nan 0.000 0.466 36 W N 3.345 124.385 121.300 -0.433 0.000 2.719 36 W HA 0.678 5.339 4.660 0.001 0.000 0.352 36 W C -0.752 175.499 176.519 -0.447 0.000 1.085 36 W CA -1.956 55.083 57.345 -0.510 0.000 1.187 36 W CB 0.733 29.765 29.460 -0.714 0.000 1.417 36 W HN -0.048 nan 8.180 nan 0.000 0.557 37 L N 1.440 122.709 121.223 0.077 0.000 2.317 37 L HA 0.869 5.210 4.340 0.001 0.000 0.281 37 L C 0.542 177.593 176.870 0.303 0.000 1.024 37 L CA -0.229 54.720 54.840 0.181 0.000 0.810 37 L CB 1.355 43.477 42.059 0.105 0.000 1.240 37 L HN 0.569 nan 8.230 nan 0.000 0.427 38 G N 2.001 111.046 108.800 0.409 0.000 2.663 38 G HA2 0.389 4.350 3.960 0.001 0.000 0.299 38 G HA3 0.389 4.350 3.960 0.001 0.000 0.299 38 G C -2.073 172.924 174.900 0.161 0.000 1.372 38 G CA -0.368 44.899 45.100 0.279 0.000 0.781 38 G HN 0.489 nan 8.290 nan 0.000 0.491 39 E N -0.075 120.169 120.200 0.074 0.000 2.234 39 E HA 0.491 4.842 4.350 0.001 0.000 0.266 39 E C -0.587 176.007 176.600 -0.009 0.000 0.877 39 E CA -0.679 55.745 56.400 0.041 0.000 0.758 39 E CB 1.641 31.360 29.700 0.031 0.000 1.170 39 E HN 0.380 nan 8.360 nan 0.000 0.415 40 L N 4.373 125.594 121.223 -0.003 0.000 2.410 40 L HA 0.077 4.418 4.340 0.001 0.000 0.273 40 L C 1.717 178.560 176.870 -0.044 0.000 1.152 40 L CA 0.198 55.017 54.840 -0.036 0.000 0.855 40 L CB 0.708 42.771 42.059 0.007 0.000 1.129 40 L HN 0.829 nan 8.230 nan 0.000 0.463 41 E N 3.834 123.987 120.200 -0.078 0.000 2.118 41 E HA -0.243 4.108 4.350 0.001 0.000 0.195 41 E C 1.742 178.303 176.600 -0.065 0.000 0.992 41 E CA 1.769 58.114 56.400 -0.091 0.000 0.804 41 E CB 0.215 29.829 29.700 -0.144 0.000 0.741 41 E HN 0.719 nan 8.360 nan 0.000 0.458 42 K N -0.080 120.292 120.400 -0.047 0.000 2.288 42 K HA -0.108 4.212 4.320 0.001 0.000 0.201 42 K C 0.731 177.322 176.600 -0.016 0.000 1.048 42 K CA 1.679 57.948 56.287 -0.030 0.000 0.956 42 K CB 0.223 32.713 32.500 -0.016 0.000 0.746 42 K HN 0.113 nan 8.250 nan 0.000 0.461 43 D N -2.231 118.165 120.400 -0.007 0.000 2.480 43 D HA 0.099 4.740 4.640 0.001 0.000 0.276 43 D C 0.972 177.276 176.300 0.005 0.000 1.294 43 D CA 0.325 54.326 54.000 0.002 0.000 0.829 43 D CB 0.184 40.993 40.800 0.014 0.000 1.242 43 D HN 0.245 nan 8.370 nan 0.000 0.513 44 G N 0.829 109.630 108.800 0.002 0.000 2.184 44 G HA2 -0.290 3.671 3.960 0.001 0.000 0.264 44 G HA3 -0.290 3.671 3.960 0.001 0.000 0.264 44 G C 0.458 175.372 174.900 0.023 0.000 0.975 44 G CA 0.585 45.690 45.100 0.008 0.000 0.642 44 G HN 1.026 nan 8.290 nan 0.000 0.536 45 S N -0.396 115.324 115.700 0.034 0.000 2.585 45 S HA 0.650 5.121 4.470 0.001 0.000 0.273 45 S C 0.025 174.666 174.600 0.068 0.000 1.339 45 S CA 0.158 58.389 58.200 0.052 0.000 1.028 45 S CB 1.903 65.140 63.200 0.062 0.000 0.906 45 S HN 0.528 nan 8.310 nan 0.000 0.528 46 K N 0.584 121.032 120.400 0.080 0.000 2.426 46 K HA 0.797 5.118 4.320 0.001 0.000 0.251 46 K C -0.080 176.599 176.600 0.132 0.000 0.941 46 K CA -0.797 55.552 56.287 0.102 0.000 0.808 46 K CB 2.356 34.904 32.500 0.079 0.000 1.265 46 K HN 0.983 nan 8.250 nan 0.000 0.432 47 G N 0.893 109.805 108.800 0.186 0.000 2.315 47 G HA2 0.232 4.193 3.960 0.001 0.000 0.294 47 G HA3 0.232 4.193 3.960 0.001 0.000 0.294 47 G C -1.786 173.301 174.900 0.313 0.000 1.300 47 G CA -1.038 44.187 45.100 0.208 0.000 0.843 47 G HN 0.342 nan 8.290 nan 0.000 0.527 48 L N 0.173 121.566 121.223 0.282 0.000 2.399 48 L HA 0.810 5.151 4.340 0.001 0.000 0.266 48 L C -0.068 177.104 176.870 0.504 0.000 1.114 48 L CA -0.588 54.446 54.840 0.324 0.000 0.804 48 L CB 1.019 43.192 42.059 0.190 0.000 1.146 48 L HN 0.687 nan 8.230 nan 0.000 0.451 49 F N 0.597 120.737 119.950 0.317 0.000 2.678 49 F HA 0.635 5.162 4.527 0.000 0.000 0.308 49 F C -3.033 172.527 175.800 -0.399 0.000 1.118 49 F CA -3.005 54.966 58.000 -0.049 0.000 0.959 49 F CB 0.653 39.699 39.000 0.077 0.000 1.305 49 F HN 0.095 nan 8.300 nan 0.000 0.443 50 P HA 0.195 nan 4.420 nan 0.000 0.276 50 P C 0.577 177.510 177.300 -0.611 0.000 1.235 50 P CA -0.133 62.254 63.100 -1.190 0.000 0.772 50 P CB 1.553 32.619 31.700 -1.058 0.000 0.871 51 S N 2.410 117.539 115.700 -0.950 0.000 2.399 51 S HA -0.197 4.273 4.470 0.001 0.000 0.231 51 S C 1.268 175.568 174.600 -0.501 0.000 1.022 51 S CA 1.057 58.558 58.200 -1.164 0.000 0.983 51 S CB -1.047 60.865 63.200 -2.147 0.000 0.803 51 S HN 0.409 nan 8.310 nan 0.000 0.480 52 N N 0.187 118.707 118.700 -0.300 0.000 2.550 52 N HA -0.009 4.732 4.740 0.001 0.000 0.186 52 N C 0.363 175.880 175.510 0.010 0.000 1.110 52 N CA 0.743 53.714 53.050 -0.132 0.000 0.912 52 N CB -0.226 38.164 38.487 -0.162 0.000 0.968 52 N HN 0.527 nan 8.380 nan 0.000 0.448 53 Y N 0.699 121.029 120.300 0.050 0.000 2.546 53 Y HA 0.035 4.586 4.550 0.001 0.000 0.287 53 Y C 1.178 177.210 175.900 0.219 0.000 1.158 53 Y CA -0.122 58.133 58.100 0.259 0.000 1.307 53 Y CB 0.196 38.869 38.460 0.355 0.000 1.036 53 Y HN -0.142 nan 8.280 nan 0.000 0.532 54 V N -3.450 116.612 119.914 0.246 0.000 3.102 54 V HA 0.774 4.895 4.120 0.001 0.000 0.312 54 V C -0.504 175.667 176.094 0.128 0.000 1.135 54 V CA -1.088 61.298 62.300 0.144 0.000 1.022 54 V CB 1.997 33.902 31.823 0.136 0.000 1.056 54 V HN -0.192 nan 8.190 nan 0.000 0.436 55 S N 2.339 118.089 115.700 0.083 0.000 2.561 55 S HA 0.658 5.128 4.470 0.001 0.000 0.303 55 S C -0.550 174.073 174.600 0.039 0.000 1.110 55 S CA -0.762 57.480 58.200 0.069 0.000 1.034 55 S CB 0.823 64.029 63.200 0.011 0.000 1.010 55 S HN 0.881 nan 8.310 nan 0.000 0.482 56 L N 4.538 125.788 121.223 0.044 0.000 2.514 56 L HA 0.388 4.729 4.340 0.001 0.000 0.280 56 L C 1.476 178.178 176.870 -0.280 0.000 1.223 56 L CA 0.854 55.641 54.840 -0.088 0.000 0.864 56 L CB -0.691 41.333 42.059 -0.059 0.000 1.118 56 L HN 1.127 nan 8.230 nan 0.000 0.494 57 G N 3.115 111.518 108.800 -0.661 0.000 2.645 57 G HA2 -0.251 3.710 3.960 0.001 0.000 0.239 57 G HA3 -0.251 3.710 3.960 0.001 0.000 0.239 57 G C -0.236 174.359 174.900 -0.508 0.000 1.331 57 G CA -0.439 44.042 45.100 -1.032 0.000 0.890 57 G HN 0.659 nan 8.290 nan 0.000 0.572 58 N N 0.000 118.580 118.700 -0.200 0.000 1.763 58 N HA 0.000 4.741 4.740 0.001 0.000 0.220 58 N CA 0.000 53.120 53.050 0.117 0.000 0.885 58 N CB 0.000 38.621 38.487 0.223 0.000 1.341 58 N HN 0.000 nan 8.380 nan 0.000 0.667