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 1jab_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALSL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 0.929 119.630 118.700 0.002 0.000 2.802 1 N HA 0.437 5.177 4.740 -0.001 0.000 0.288 1 N C 0.191 175.702 175.510 0.002 0.000 1.268 1 N CA 0.685 53.736 53.050 0.001 0.000 1.035 1 N CB -0.045 38.443 38.487 0.001 0.000 1.353 1 N HN 0.664 nan 8.380 nan 0.000 0.522 2 Q N 0.862 120.663 119.800 0.002 0.000 2.295 2 Q HA 0.570 4.909 4.340 -0.001 0.000 0.259 2 Q C -0.306 175.695 176.000 0.001 0.000 0.976 2 Q CA -0.493 55.312 55.803 0.003 0.000 0.923 2 Q CB 0.929 29.670 28.738 0.005 0.000 1.185 2 Q HN 0.586 nan 8.270 nan 0.000 0.410 3 A N 3.507 126.327 122.820 0.001 0.000 2.304 3 A HA 0.623 4.943 4.320 -0.001 0.000 0.301 3 A C -0.602 176.980 177.584 -0.003 0.000 1.132 3 A CA -0.430 51.606 52.037 -0.002 0.000 0.819 3 A CB 1.325 20.325 19.000 -0.001 0.000 1.094 3 A HN 0.767 nan 8.150 nan 0.000 0.492 4 S N -0.380 115.315 115.700 -0.009 0.000 2.689 4 S HA 0.564 5.034 4.470 -0.001 0.000 0.306 4 S C -0.349 174.238 174.600 -0.022 0.000 1.104 4 S CA -0.603 57.587 58.200 -0.016 0.000 0.973 4 S CB 1.647 64.835 63.200 -0.020 0.000 1.121 4 S HN 0.601 nan 8.310 nan 0.000 0.523 5 V N 2.184 122.078 119.914 -0.035 0.000 2.508 5 V HA 0.354 4.474 4.120 -0.001 0.000 0.281 5 V C -0.329 175.742 176.094 -0.038 0.000 1.041 5 V CA -0.174 62.103 62.300 -0.038 0.000 1.016 5 V CB 0.760 32.548 31.823 -0.058 0.000 0.984 5 V HN 0.593 nan 8.190 nan 0.000 0.478 6 V N 3.806 123.703 119.914 -0.029 0.000 2.656 6 V HA 0.652 4.772 4.120 -0.001 0.000 0.307 6 V C 0.409 176.489 176.094 -0.023 0.000 1.051 6 V CA -0.870 61.415 62.300 -0.025 0.000 0.893 6 V CB 2.017 33.829 31.823 -0.018 0.000 0.999 6 V HN 0.997 nan 8.190 nan 0.000 0.426 7 A N 2.870 125.676 122.820 -0.023 0.000 2.484 7 A HA 0.153 4.472 4.320 -0.001 0.000 0.268 7 A C 1.075 178.650 177.584 -0.015 0.000 1.114 7 A CA 0.207 52.233 52.037 -0.020 0.000 0.780 7 A CB -0.392 18.597 19.000 -0.019 0.000 1.061 7 A HN 0.957 nan 8.150 nan 0.000 0.505 8 N N 1.519 120.212 118.700 -0.013 0.000 2.463 8 N HA -0.045 4.694 4.740 -0.001 0.000 0.181 8 N C 0.314 175.819 175.510 -0.008 0.000 1.078 8 N CA 0.839 53.883 53.050 -0.010 0.000 0.902 8 N CB 0.132 38.614 38.487 -0.009 0.000 0.970 8 N HN 0.926 nan 8.380 nan 0.000 0.451 9 Q N -0.456 119.339 119.800 -0.009 0.000 2.590 9 Q HA 0.284 4.624 4.340 -0.001 0.000 0.295 9 Q C -1.226 174.769 176.000 -0.009 0.000 0.973 9 Q CA -0.867 54.931 55.803 -0.008 0.000 0.768 9 Q CB 1.301 30.036 28.738 -0.006 0.000 1.479 9 Q HN 0.019 nan 8.270 nan 0.000 0.419 10 L N 1.581 122.800 121.223 -0.008 0.000 2.455 10 L HA 0.360 4.700 4.340 -0.001 0.000 0.272 10 L C -1.156 175.709 176.870 -0.008 0.000 1.174 10 L CA -0.071 54.764 54.840 -0.008 0.000 0.869 10 L CB 0.329 42.385 42.059 -0.007 0.000 1.130 10 L HN 0.579 nan 8.230 nan 0.000 0.474 11 I N 7.328 127.892 120.570 -0.010 0.000 2.328 11 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 11 I C -2.046 174.066 176.117 -0.008 0.000 1.012 11 I CA -2.119 59.175 61.300 -0.010 0.000 1.195 11 I CB 1.132 39.124 38.000 -0.013 0.000 1.350 11 I HN 0.512 nan 8.210 nan 0.000 0.464 12 P HA 0.085 nan 4.420 nan 0.000 0.269 12 P C 0.085 177.383 177.300 -0.004 0.000 1.215 12 P CA -0.297 62.800 63.100 -0.004 0.000 0.780 12 P CB 0.768 32.466 31.700 -0.003 0.000 0.898 13 I N 2.013 122.581 120.570 -0.003 0.000 2.880 13 I HA -0.163 4.007 4.170 -0.001 0.000 0.296 13 I C 0.355 176.471 176.117 -0.001 0.000 1.220 13 I CA 0.564 61.863 61.300 -0.002 0.000 1.435 13 I CB -0.475 37.524 38.000 -0.002 0.000 1.339 13 I HN 0.569 nan 8.210 nan 0.000 0.583 14 N N 2.787 121.488 118.700 0.000 0.000 2.735 14 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 14 N C -1.064 174.447 175.510 0.002 0.000 1.083 14 N CA 0.668 53.719 53.050 0.002 0.000 0.703 14 N CB -0.985 37.504 38.487 0.003 0.000 1.005 14 N HN 0.596 nan 8.380 nan 0.000 0.550 15 T N 0.053 114.607 114.554 0.001 0.000 2.841 15 T HA 0.637 4.987 4.350 -0.001 0.000 0.283 15 T C 0.227 174.928 174.700 0.001 0.000 1.000 15 T CA -0.356 61.745 62.100 0.001 0.000 0.977 15 T CB 1.710 70.577 68.868 -0.001 0.000 0.979 15 T HN 0.312 nan 8.240 nan 0.000 0.446 16 A N 3.575 126.396 122.820 0.003 0.000 2.488 16 A HA 0.482 4.802 4.320 -0.001 0.000 0.249 16 A C 0.282 177.868 177.584 0.002 0.000 1.083 16 A CA -0.295 51.745 52.037 0.005 0.000 0.768 16 A CB -0.319 18.684 19.000 0.006 0.000 1.017 16 A HN 0.865 nan 8.150 nan 0.000 0.496 17 L N 2.922 124.146 121.223 0.002 0.000 2.453 17 L HA 0.275 4.615 4.340 -0.001 0.000 0.272 17 L C 0.994 177.865 176.870 0.001 0.000 1.182 17 L CA 0.074 54.913 54.840 -0.001 0.000 0.858 17 L CB 0.710 42.767 42.059 -0.003 0.000 1.120 17 L HN 0.906 nan 8.230 nan 0.000 0.474 18 S N 2.375 118.074 115.700 -0.001 0.000 2.638 18 S HA 0.491 4.960 4.470 -0.001 0.000 0.302 18 S C 0.798 175.397 174.600 -0.001 0.000 1.096 18 S CA -1.001 57.199 58.200 0.001 0.000 0.953 18 S CB 1.474 64.674 63.200 0.000 0.000 1.107 18 S HN 0.552 nan 8.310 nan 0.000 0.503 19 L N 1.222 122.445 121.223 0.000 0.000 2.127 19 L HA -0.091 4.248 4.340 -0.001 0.000 0.211 19 L C 2.578 179.447 176.870 -0.002 0.000 1.089 19 L CA 1.350 56.190 54.840 -0.000 0.000 0.757 19 L CB -0.801 41.258 42.059 0.001 0.000 0.899 19 L HN 0.816 nan 8.230 nan 0.000 0.434 20 V N -3.903 116.010 119.914 -0.002 0.000 2.913 20 V HA -0.216 3.904 4.120 -0.001 0.000 0.260 20 V C 2.014 178.105 176.094 -0.005 0.000 1.098 20 V CA 1.328 63.626 62.300 -0.003 0.000 1.121 20 V CB -0.656 31.166 31.823 -0.002 0.000 0.714 20 V HN 0.423 nan 8.190 nan 0.000 0.487 21 M N -0.339 119.258 119.600 -0.006 0.000 2.556 21 M HA 0.358 4.838 4.480 -0.001 0.000 0.245 21 M C 0.427 176.720 176.300 -0.012 0.000 1.128 21 M CA 0.931 56.226 55.300 -0.009 0.000 1.069 21 M CB 0.085 32.679 32.600 -0.009 0.000 1.469 21 M HN 0.328 nan 8.290 nan 0.000 0.494 22 M N 1.120 120.714 119.600 -0.011 0.000 2.197 22 M HA 0.394 4.874 4.480 -0.001 0.000 0.301 22 M C -0.324 175.970 176.300 -0.011 0.000 0.987 22 M CA -0.475 54.816 55.300 -0.014 0.000 0.921 22 M CB 2.109 34.699 32.600 -0.016 0.000 1.569 22 M HN 0.112 nan 8.290 nan 0.000 0.431 23 R N 1.009 121.501 120.500 -0.012 0.000 2.943 23 R HA 0.881 5.221 4.340 -0.001 0.000 0.246 23 R C -0.754 175.539 176.300 -0.011 0.000 1.201 23 R CA -0.821 55.273 56.100 -0.010 0.000 1.056 23 R CB 1.419 31.714 30.300 -0.008 0.000 1.243 23 R HN 0.630 nan 8.270 nan 0.000 0.498 24 S N -0.922 114.773 115.700 -0.008 0.000 2.566 24 S HA 0.553 5.022 4.470 -0.001 0.000 0.298 24 S C -0.767 173.828 174.600 -0.007 0.000 1.083 24 S CA -0.766 57.429 58.200 -0.009 0.000 0.978 24 S CB 2.006 65.203 63.200 -0.006 0.000 1.073 24 S HN 0.757 nan 8.310 nan 0.000 0.491 25 E N 0.633 120.829 120.200 -0.008 0.000 2.390 25 E HA 0.398 4.747 4.350 -0.001 0.000 0.280 25 E C -1.799 174.797 176.600 -0.006 0.000 0.992 25 E CA -0.815 55.581 56.400 -0.007 0.000 0.790 25 E CB 2.202 31.897 29.700 -0.008 0.000 1.248 25 E HN 0.558 nan 8.360 nan 0.000 0.447 26 V N 3.769 123.681 119.914 -0.005 0.000 2.372 26 V HA 0.253 4.373 4.120 -0.001 0.000 0.261 26 V C 0.167 176.258 176.094 -0.005 0.000 1.055 26 V CA -0.148 62.149 62.300 -0.004 0.000 0.930 26 V CB 0.258 32.080 31.823 -0.002 0.000 1.031 26 V HN 0.421 nan 8.190 nan 0.000 0.479 27 V N 2.527 122.438 119.914 -0.006 0.000 3.074 27 V HA 0.874 4.994 4.120 -0.001 0.000 0.314 27 V C -0.307 175.783 176.094 -0.006 0.000 1.117 27 V CA -0.590 61.706 62.300 -0.006 0.000 1.014 27 V CB 2.516 34.333 31.823 -0.009 0.000 1.057 27 V HN 0.612 nan 8.190 nan 0.000 0.438 28 T N 2.449 117.000 114.554 -0.005 0.000 2.881 28 T HA 0.661 5.011 4.350 -0.001 0.000 0.290 28 T C -2.354 172.343 174.700 -0.005 0.000 1.000 28 T CA -0.567 61.531 62.100 -0.004 0.000 0.978 28 T CB 1.408 70.274 68.868 -0.003 0.000 0.997 28 T HN 1.035 nan 8.240 nan 0.000 0.443 29 P HA 0.340 nan 4.420 nan 0.000 0.272 29 P C -0.594 176.702 177.300 -0.006 0.000 1.240 29 P CA -0.474 62.623 63.100 -0.004 0.000 0.791 29 P CB 0.550 32.248 31.700 -0.003 0.000 0.978 30 V N 0.728 120.640 119.914 -0.003 0.000 2.555 30 V HA 0.420 4.539 4.120 -0.001 0.000 0.286 30 V C 1.209 177.299 176.094 -0.008 0.000 1.044 30 V CA 0.686 62.984 62.300 -0.004 0.000 1.026 30 V CB 0.661 32.485 31.823 0.002 0.000 0.981 30 V HN 0.982 nan 8.190 nan 0.000 0.480 31 G N 3.916 112.705 108.800 -0.017 0.000 3.039 31 G HA2 0.552 4.512 3.960 -0.001 0.000 0.159 31 G HA3 0.552 4.512 3.960 -0.001 0.000 0.159 31 G C -0.137 174.740 174.900 -0.038 0.000 1.284 31 G CA -1.068 44.013 45.100 -0.033 0.000 0.996 31 G HN 0.579 nan 8.290 nan 0.000 0.592 32 I N 2.559 123.077 120.570 -0.087 0.000 2.752 32 I HA 0.074 4.244 4.170 -0.001 0.000 0.289 32 I C -1.887 174.208 176.117 -0.036 0.000 1.197 32 I CA -1.018 60.220 61.300 -0.103 0.000 1.432 32 I CB 1.015 38.854 38.000 -0.269 0.000 1.359 32 I HN 0.124 nan 8.210 nan 0.000 0.571 33 P HA -0.052 nan 4.420 nan 0.000 0.265 33 P C 0.289 177.596 177.300 0.011 0.000 1.193 33 P CA 0.063 63.175 63.100 0.020 0.000 0.765 33 P CB 0.771 32.496 31.700 0.042 0.000 0.823 34 A N 4.199 127.022 122.820 0.005 0.000 1.986 34 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 34 A C 1.862 179.453 177.584 0.011 0.000 1.171 34 A CA 1.945 53.983 52.037 0.002 0.000 0.640 34 A CB -1.111 17.889 19.000 0.001 0.000 0.811 34 A HN 0.727 nan 8.150 nan 0.000 0.451 35 E N -0.553 119.658 120.200 0.019 0.000 2.265 35 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 35 E C 0.453 177.074 176.600 0.034 0.000 0.996 35 E CA 1.254 57.668 56.400 0.024 0.000 0.832 35 E CB -0.359 29.356 29.700 0.025 0.000 0.756 35 E HN 0.425 nan 8.360 nan 0.000 0.491 36 D N 0.488 120.917 120.400 0.048 0.000 2.349 36 D HA 0.113 4.753 4.640 -0.001 0.000 0.224 36 D C 1.545 177.876 176.300 0.052 0.000 1.029 36 D CA 0.085 54.130 54.000 0.074 0.000 0.879 36 D CB 0.019 40.904 40.800 0.142 0.000 0.906 36 D HN 0.290 nan 8.370 nan 0.000 0.528 37 I N 1.840 122.425 120.570 0.025 0.000 2.151 37 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 37 I C -0.493 175.637 176.117 0.021 0.000 1.080 37 I CA 1.265 62.574 61.300 0.014 0.000 1.339 37 I CB -1.195 36.808 38.000 0.005 0.000 1.039 37 I HN 0.080 nan 8.210 nan 0.000 0.409 38 P HA -0.185 nan 4.420 nan 0.000 0.218 38 P C 1.291 178.609 177.300 0.030 0.000 1.149 38 P CA 1.594 64.707 63.100 0.022 0.000 0.817 38 P CB -0.215 31.496 31.700 0.018 0.000 0.785 39 R N 0.050 120.577 120.500 0.044 0.000 2.193 39 R HA 0.079 4.418 4.340 -0.001 0.000 0.213 39 R C 2.206 178.549 176.300 0.072 0.000 1.055 39 R CA 0.865 56.999 56.100 0.056 0.000 0.995 39 R CB -1.464 28.877 30.300 0.068 0.000 0.893 39 R HN 0.128 nan 8.270 nan 0.000 0.459 40 L N 1.142 122.406 121.223 0.069 0.000 2.376 40 L HA 0.095 4.435 4.340 -0.001 0.000 0.219 40 L C 0.294 177.184 176.870 0.034 0.000 1.133 40 L CA -0.132 54.743 54.840 0.057 0.000 0.816 40 L CB -0.080 41.990 42.059 0.018 0.000 0.933 40 L HN 0.001 nan 8.230 nan 0.000 0.449 41 V N 0.812 120.741 119.914 0.026 0.000 2.584 41 V HA -0.116 4.004 4.120 -0.001 0.000 0.303 41 V C 1.256 177.362 176.094 0.020 0.000 1.035 41 V CA 1.119 63.429 62.300 0.018 0.000 1.172 41 V CB 0.775 32.607 31.823 0.015 0.000 0.896 41 V HN 0.646 nan 8.190 nan 0.000 0.486 42 S N 1.746 117.455 115.700 0.015 0.000 2.857 42 S HA -0.200 4.269 4.470 -0.001 0.000 0.268 42 S C 0.285 174.896 174.600 0.019 0.000 1.297 42 S CA 1.190 59.399 58.200 0.015 0.000 1.280 42 S CB -1.212 61.997 63.200 0.014 0.000 1.562 42 S HN 0.710 nan 8.310 nan 0.000 0.661 43 M N 1.403 121.019 119.600 0.026 0.000 2.255 43 M HA 0.283 4.763 4.480 -0.001 0.000 0.336 43 M C 0.596 176.909 176.300 0.021 0.000 1.135 43 M CA 0.460 55.780 55.300 0.033 0.000 1.145 43 M CB 0.442 33.075 32.600 0.056 0.000 1.473 43 M HN 0.191 nan 8.290 nan 0.000 0.462 44 Q N 1.300 121.113 119.800 0.021 0.000 2.235 44 Q HA 0.522 4.861 4.340 -0.001 0.000 0.256 44 Q C -0.710 175.295 176.000 0.009 0.000 0.951 44 Q CA -0.871 54.939 55.803 0.012 0.000 0.890 44 Q CB 2.144 30.889 28.738 0.011 0.000 1.279 44 Q HN 0.631 nan 8.270 nan 0.000 0.444 45 V N -0.037 119.877 119.914 0.001 0.000 2.785 45 V HA 0.216 4.335 4.120 -0.001 0.000 0.300 45 V C 0.459 176.553 176.094 0.000 0.000 1.062 45 V CA -0.596 61.702 62.300 -0.004 0.000 1.029 45 V CB 1.075 32.890 31.823 -0.012 0.000 1.024 45 V HN 0.930 nan 8.190 nan 0.000 0.477 46 N N 1.375 120.075 118.700 0.001 0.000 2.230 46 N HA 0.133 4.873 4.740 -0.001 0.000 0.202 46 N C 0.225 175.735 175.510 0.000 0.000 1.119 46 N CA -0.328 52.724 53.050 0.003 0.000 0.851 46 N CB 0.044 38.535 38.487 0.008 0.000 0.990 46 N HN 0.946 nan 8.380 nan 0.000 0.497 47 R N -2.004 118.494 120.500 -0.003 0.000 2.663 47 R HA 0.718 5.058 4.340 -0.001 0.000 0.267 47 R C -1.418 174.878 176.300 -0.007 0.000 1.038 47 R CA -0.939 55.159 56.100 -0.005 0.000 0.886 47 R CB 0.637 30.933 30.300 -0.006 0.000 1.249 47 R HN -0.079 nan 8.270 nan 0.000 0.463 48 A N 1.554 124.370 122.820 -0.006 0.000 2.511 48 A HA 0.405 4.725 4.320 -0.001 0.000 0.242 48 A C -0.128 177.450 177.584 -0.010 0.000 1.069 48 A CA -0.292 51.741 52.037 -0.007 0.000 0.763 48 A CB 0.484 19.480 19.000 -0.006 0.000 1.001 48 A HN 0.401 nan 8.150 nan 0.000 0.498 49 V N 5.992 125.898 119.914 -0.012 0.000 2.326 49 V HA 0.279 4.399 4.120 -0.001 0.000 0.281 49 V C -2.276 173.810 176.094 -0.013 0.000 1.015 49 V CA -1.471 60.820 62.300 -0.015 0.000 0.823 49 V CB 1.275 33.085 31.823 -0.021 0.000 1.009 49 V HN 0.777 nan 8.190 nan 0.000 0.436 50 P HA 0.066 nan 4.420 nan 0.000 0.268 50 P C -0.121 177.173 177.300 -0.011 0.000 1.208 50 P CA -0.407 62.687 63.100 -0.010 0.000 0.777 50 P CB 0.504 32.199 31.700 -0.009 0.000 0.875 51 L N 2.276 123.493 121.223 -0.009 0.000 2.615 51 L HA 0.172 4.511 4.340 -0.001 0.000 0.284 51 L C 1.405 178.269 176.870 -0.010 0.000 1.237 51 L CA 2.054 56.888 54.840 -0.009 0.000 0.905 51 L CB -1.165 40.890 42.059 -0.007 0.000 1.149 51 L HN 0.775 nan 8.230 nan 0.000 0.499 52 G N 2.005 110.798 108.800 -0.011 0.000 2.184 52 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.264 52 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.264 52 G C 0.488 175.380 174.900 -0.013 0.000 0.975 52 G CA 0.405 45.498 45.100 -0.011 0.000 0.642 52 G HN 0.884 nan 8.290 nan 0.000 0.536 53 T N 2.128 116.673 114.554 -0.015 0.000 2.884 53 T HA 0.475 4.824 4.350 -0.001 0.000 0.298 53 T C 0.723 175.409 174.700 -0.023 0.000 0.998 53 T CA 0.612 62.701 62.100 -0.018 0.000 1.124 53 T CB 1.198 70.055 68.868 -0.019 0.000 0.931 53 T HN 0.240 nan 8.240 nan 0.000 0.531 54 T N 4.458 118.998 114.554 -0.025 0.000 2.834 54 T HA 0.186 4.536 4.350 -0.001 0.000 0.298 54 T C 0.341 175.015 174.700 -0.044 0.000 0.966 54 T CA -0.597 61.483 62.100 -0.032 0.000 1.141 54 T CB 0.064 68.916 68.868 -0.027 0.000 0.905 54 T HN 0.206 nan 8.240 nan 0.000 0.535 55 L N 5.003 126.190 121.223 -0.059 0.000 2.418 55 L HA 0.233 4.573 4.340 -0.001 0.000 0.274 55 L C 0.453 177.259 176.870 -0.107 0.000 1.135 55 L CA 0.580 55.369 54.840 -0.085 0.000 0.870 55 L CB 0.152 42.145 42.059 -0.110 0.000 1.154 55 L HN 0.490 nan 8.230 nan 0.000 0.462 56 M N 5.434 124.976 119.600 -0.097 0.000 2.478 56 M HA 0.348 4.828 4.480 -0.001 0.000 0.327 56 M C -1.354 174.867 176.300 -0.131 0.000 1.187 56 M CA -2.332 52.914 55.300 -0.090 0.000 1.022 56 M CB 1.100 33.673 32.600 -0.045 0.000 1.629 56 M HN 0.201 nan 8.290 nan 0.000 0.461 57 P HA -0.189 nan 4.420 nan 0.000 0.216 57 P C 0.652 177.974 177.300 0.037 0.000 1.150 57 P CA 1.473 64.539 63.100 -0.056 0.000 0.843 57 P CB -0.052 31.750 31.700 0.169 0.000 0.787 58 D N -1.264 119.151 120.400 0.025 0.000 2.348 58 D HA -0.122 4.517 4.640 -0.001 0.000 0.216 58 D C 1.482 177.789 176.300 0.012 0.000 0.970 58 D CA 0.940 54.958 54.000 0.031 0.000 0.889 58 D CB -0.918 39.894 40.800 0.021 0.000 0.912 58 D HN 0.256 nan 8.370 nan 0.000 0.524 59 M N 0.083 119.673 119.600 -0.018 0.000 2.541 59 M HA 0.102 4.582 4.480 -0.001 0.000 0.252 59 M C 0.036 176.325 176.300 -0.019 0.000 1.125 59 M CA 0.217 55.503 55.300 -0.023 0.000 1.091 59 M CB 1.067 33.642 32.600 -0.042 0.000 1.420 59 M HN -0.210 nan 8.290 nan 0.000 0.486 60 V N 1.703 121.608 119.914 -0.014 0.000 2.384 60 V HA 0.226 4.346 4.120 -0.001 0.000 0.287 60 V C -0.079 176.057 176.094 0.069 0.000 1.020 60 V CA -1.132 61.173 62.300 0.010 0.000 0.850 60 V CB 1.391 33.192 31.823 -0.036 0.000 0.987 60 V HN 0.176 nan 8.190 nan 0.000 0.436 61 K N 3.407 123.838 120.400 0.051 0.000 2.412 61 K HA 0.419 4.739 4.320 -0.001 0.000 0.284 61 K C 1.189 177.832 176.600 0.071 0.000 1.046 61 K CA 0.784 57.103 56.287 0.052 0.000 0.999 61 K CB 0.493 33.013 32.500 0.033 0.000 0.941 61 K HN 1.130 nan 8.250 nan 0.000 0.474 62 G N 2.557 111.400 108.800 0.072 0.000 2.175 62 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 62 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 62 G C -0.350 174.596 174.900 0.078 0.000 0.982 62 G CA -0.127 45.007 45.100 0.057 0.000 0.641 62 G HN 0.659 nan 8.290 nan 0.000 0.527 63 Y N 1.535 121.835 120.300 -0.000 0.000 2.319 63 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 63 Y C 0.200 176.100 175.900 -0.000 0.000 1.133 63 Y CA 0.020 58.120 58.100 -0.000 0.000 1.265 63 Y CB 1.030 39.489 38.460 -0.000 0.000 1.218 63 Y HN 0.922 nan 8.280 nan 0.000 0.508 64 A N 4.527 126.907 122.820 -0.733 0.000 2.513 64 A HA 0.899 5.218 4.320 -0.001 0.000 0.296 64 A C -1.577 175.551 177.584 -0.761 0.000 1.052 64 A CA 0.039 51.729 52.037 -0.579 0.000 0.714 64 A CB 0.754 19.609 19.000 -0.242 0.000 1.279 64 A HN 1.473 nan 8.150 nan 0.000 0.397 65 A N 0.000 122.454 122.820 -0.610 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.835 52.037 -0.337 0.000 0.836 65 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486