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 1ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL 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 0.001 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 0.585 119.286 118.700 0.002 0.000 2.652 1 N HA 0.432 5.172 4.740 -0.000 0.000 0.259 1 N C 0.181 175.692 175.510 0.002 0.000 1.240 1 N CA 0.900 53.951 53.050 0.001 0.000 0.951 1 N CB 0.022 38.509 38.487 0.001 0.000 1.281 1 N HN 0.662 nan 8.380 nan 0.000 0.507 2 Q N 0.900 120.701 119.800 0.002 0.000 2.274 2 Q HA 0.660 5.000 4.340 -0.000 0.000 0.256 2 Q C -0.285 175.716 176.000 0.001 0.000 0.927 2 Q CA -0.484 55.320 55.803 0.003 0.000 0.939 2 Q CB 1.188 29.929 28.738 0.005 0.000 1.201 2 Q HN 0.506 nan 8.270 nan 0.000 0.426 3 A N 3.525 126.345 122.820 0.001 0.000 2.310 3 A HA 0.734 5.054 4.320 -0.000 0.000 0.299 3 A C -0.504 177.078 177.584 -0.004 0.000 1.147 3 A CA -0.444 51.592 52.037 -0.002 0.000 0.818 3 A CB 0.888 19.887 19.000 -0.001 0.000 1.096 3 A HN 0.783 nan 8.150 nan 0.000 0.495 4 S N -0.123 115.571 115.700 -0.010 0.000 2.648 4 S HA 0.553 5.022 4.470 -0.000 0.000 0.305 4 S C -0.229 174.358 174.600 -0.023 0.000 1.094 4 S CA -0.619 57.570 58.200 -0.018 0.000 0.983 4 S CB 1.627 64.813 63.200 -0.023 0.000 1.101 4 S HN 0.602 nan 8.310 nan 0.000 0.514 5 V N 2.241 122.134 119.914 -0.035 0.000 2.508 5 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 5 V C -0.225 175.846 176.094 -0.038 0.000 1.041 5 V CA -0.169 62.108 62.300 -0.038 0.000 1.016 5 V CB 0.643 32.433 31.823 -0.055 0.000 0.984 5 V HN 0.591 nan 8.190 nan 0.000 0.478 6 V N 3.724 123.621 119.914 -0.028 0.000 2.680 6 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 6 V C 0.440 176.521 176.094 -0.023 0.000 1.052 6 V CA -0.860 61.425 62.300 -0.025 0.000 0.908 6 V CB 2.035 33.847 31.823 -0.018 0.000 1.001 6 V HN 1.008 nan 8.190 nan 0.000 0.431 7 A N 2.794 125.601 122.820 -0.023 0.000 2.515 7 A HA 0.141 4.460 4.320 -0.000 0.000 0.263 7 A C 1.062 178.637 177.584 -0.014 0.000 1.096 7 A CA 0.234 52.260 52.037 -0.019 0.000 0.769 7 A CB -0.441 18.547 19.000 -0.019 0.000 1.040 7 A HN 0.955 nan 8.150 nan 0.000 0.505 8 N N 1.514 120.207 118.700 -0.012 0.000 2.463 8 N HA -0.041 4.698 4.740 -0.000 0.000 0.181 8 N C 0.316 175.821 175.510 -0.008 0.000 1.078 8 N CA 0.794 53.839 53.050 -0.009 0.000 0.902 8 N CB 0.134 38.616 38.487 -0.008 0.000 0.970 8 N HN 0.929 nan 8.380 nan 0.000 0.451 9 Q N -0.408 119.387 119.800 -0.008 0.000 2.590 9 Q HA 0.288 4.628 4.340 -0.000 0.000 0.295 9 Q C -1.207 174.788 176.000 -0.008 0.000 0.973 9 Q CA -0.854 54.945 55.803 -0.007 0.000 0.768 9 Q CB 1.340 30.075 28.738 -0.006 0.000 1.479 9 Q HN 0.009 nan 8.270 nan 0.000 0.419 10 L N 1.684 122.903 121.223 -0.007 0.000 2.513 10 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 10 L C -1.086 175.780 176.870 -0.007 0.000 1.187 10 L CA -0.035 54.800 54.840 -0.008 0.000 0.895 10 L CB 0.301 42.356 42.059 -0.006 0.000 1.147 10 L HN 0.573 nan 8.230 nan 0.000 0.483 11 I N 8.178 128.743 120.570 -0.009 0.000 2.307 11 I HA 0.324 4.493 4.170 -0.000 0.000 0.289 11 I C -1.922 174.190 176.117 -0.007 0.000 1.021 11 I CA -1.999 59.296 61.300 -0.009 0.000 1.224 11 I CB 1.100 39.093 38.000 -0.012 0.000 1.376 11 I HN 0.527 nan 8.210 nan 0.000 0.470 12 P HA 0.119 nan 4.420 nan 0.000 0.274 12 P C -0.021 177.277 177.300 -0.003 0.000 1.231 12 P CA -0.279 62.819 63.100 -0.004 0.000 0.790 12 P CB 1.401 33.100 31.700 -0.003 0.000 0.951 13 I N 2.047 122.615 120.570 -0.002 0.000 2.872 13 I HA -0.135 4.035 4.170 -0.000 0.000 0.291 13 I C 0.492 176.609 176.117 0.000 0.000 1.216 13 I CA 0.502 61.801 61.300 -0.001 0.000 1.424 13 I CB -0.225 37.775 38.000 -0.001 0.000 1.351 13 I HN 0.460 nan 8.210 nan 0.000 0.592 14 N N 3.261 121.962 118.700 0.002 0.000 2.727 14 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 14 N C -0.868 174.644 175.510 0.003 0.000 1.048 14 N CA 1.094 54.147 53.050 0.003 0.000 0.714 14 N CB -1.461 37.028 38.487 0.003 0.000 0.959 14 N HN 0.589 nan 8.380 nan 0.000 0.544 15 T N -0.297 114.258 114.554 0.002 0.000 2.848 15 T HA 0.655 5.004 4.350 -0.000 0.000 0.285 15 T C 0.239 174.941 174.700 0.003 0.000 0.995 15 T CA -0.292 61.809 62.100 0.002 0.000 0.970 15 T CB 1.958 70.826 68.868 0.000 0.000 0.976 15 T HN 0.347 nan 8.240 nan 0.000 0.441 16 A N 3.808 126.630 122.820 0.005 0.000 2.524 16 A HA 0.441 4.761 4.320 -0.000 0.000 0.250 16 A C 0.372 177.959 177.584 0.004 0.000 1.078 16 A CA -0.196 51.844 52.037 0.006 0.000 0.761 16 A CB -0.352 18.652 19.000 0.007 0.000 1.012 16 A HN 0.870 nan 8.150 nan 0.000 0.500 17 L N 2.801 124.027 121.223 0.005 0.000 2.453 17 L HA 0.287 4.626 4.340 -0.000 0.000 0.272 17 L C 1.171 178.044 176.870 0.004 0.000 1.182 17 L CA 0.227 55.068 54.840 0.002 0.000 0.858 17 L CB 0.521 42.581 42.059 0.002 0.000 1.120 17 L HN 0.935 nan 8.230 nan 0.000 0.474 18 T N -0.580 113.975 114.554 0.001 0.000 2.916 18 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 18 T C 1.002 175.702 174.700 0.001 0.000 1.064 18 T CA -0.968 61.133 62.100 0.002 0.000 1.011 18 T CB 1.273 70.142 68.868 0.001 0.000 1.152 18 T HN 0.419 nan 8.240 nan 0.000 0.510 19 L N 1.447 122.671 121.223 0.002 0.000 2.131 19 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 19 L C 2.874 179.743 176.870 -0.001 0.000 1.092 19 L CA 1.271 56.111 54.840 0.001 0.000 0.759 19 L CB -0.684 41.376 42.059 0.002 0.000 0.903 19 L HN 0.785 nan 8.230 nan 0.000 0.435 20 V N -3.908 116.005 119.914 -0.001 0.000 2.913 20 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 20 V C 2.021 178.112 176.094 -0.004 0.000 1.098 20 V CA 1.203 63.501 62.300 -0.002 0.000 1.121 20 V CB -0.603 31.219 31.823 -0.002 0.000 0.714 20 V HN 0.410 nan 8.190 nan 0.000 0.487 21 M N -0.212 119.385 119.600 -0.005 0.000 2.595 21 M HA 0.334 4.814 4.480 -0.000 0.000 0.248 21 M C 0.441 176.735 176.300 -0.010 0.000 1.119 21 M CA 1.033 56.328 55.300 -0.007 0.000 1.079 21 M CB 0.009 32.605 32.600 -0.008 0.000 1.472 21 M HN 0.345 nan 8.290 nan 0.000 0.501 22 M N 0.792 120.386 119.600 -0.009 0.000 2.259 22 M HA 0.400 4.879 4.480 -0.000 0.000 0.304 22 M C -0.333 175.961 176.300 -0.010 0.000 1.019 22 M CA -0.493 54.800 55.300 -0.012 0.000 0.922 22 M CB 2.335 34.927 32.600 -0.013 0.000 1.600 22 M HN 0.099 nan 8.290 nan 0.000 0.433 23 R N 0.630 121.124 120.500 -0.011 0.000 2.960 23 R HA 0.836 5.176 4.340 -0.000 0.000 0.249 23 R C -0.889 175.404 176.300 -0.010 0.000 1.192 23 R CA -0.905 55.189 56.100 -0.009 0.000 1.035 23 R CB 1.718 32.013 30.300 -0.008 0.000 1.234 23 R HN 0.525 nan 8.270 nan 0.000 0.493 24 S N -0.536 115.159 115.700 -0.008 0.000 2.473 24 S HA 0.341 4.811 4.470 -0.000 0.000 0.307 24 S C -1.155 173.441 174.600 -0.007 0.000 1.094 24 S CA -0.566 57.629 58.200 -0.008 0.000 1.070 24 S CB 1.007 64.204 63.200 -0.004 0.000 1.019 24 S HN 0.611 nan 8.310 nan 0.000 0.480 25 E N 3.014 123.209 120.200 -0.008 0.000 2.352 25 E HA 0.388 4.738 4.350 -0.000 0.000 0.280 25 E C -1.558 175.038 176.600 -0.007 0.000 0.930 25 E CA -0.763 55.633 56.400 -0.007 0.000 0.765 25 E CB 1.922 31.616 29.700 -0.009 0.000 1.219 25 E HN 0.494 nan 8.360 nan 0.000 0.434 26 V N 4.325 124.236 119.914 -0.005 0.000 2.387 26 V HA 0.202 4.322 4.120 -0.000 0.000 0.260 26 V C 0.257 176.348 176.094 -0.005 0.000 1.054 26 V CA -0.073 62.225 62.300 -0.004 0.000 0.967 26 V CB 0.047 31.868 31.823 -0.003 0.000 1.036 26 V HN 0.423 nan 8.190 nan 0.000 0.481 27 V N 2.457 122.367 119.914 -0.007 0.000 3.141 27 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 27 V C -0.297 175.794 176.094 -0.007 0.000 1.157 27 V CA -0.618 61.677 62.300 -0.007 0.000 1.041 27 V CB 2.515 34.332 31.823 -0.010 0.000 1.071 27 V HN 0.608 nan 8.190 nan 0.000 0.441 28 T N 2.475 117.025 114.554 -0.006 0.000 2.848 28 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 28 T C -2.238 172.459 174.700 -0.006 0.000 0.995 28 T CA -0.571 61.526 62.100 -0.005 0.000 0.970 28 T CB 1.300 70.166 68.868 -0.003 0.000 0.976 28 T HN 1.041 nan 8.240 nan 0.000 0.441 29 P HA 0.312 nan 4.420 nan 0.000 0.271 29 P C -0.590 176.705 177.300 -0.008 0.000 1.233 29 P CA -0.481 62.616 63.100 -0.006 0.000 0.789 29 P CB 0.520 32.217 31.700 -0.005 0.000 0.951 30 V N 0.722 120.633 119.914 -0.005 0.000 2.555 30 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 30 V C 1.239 177.326 176.094 -0.012 0.000 1.044 30 V CA 0.651 62.947 62.300 -0.006 0.000 1.026 30 V CB 0.562 32.385 31.823 -0.000 0.000 0.981 30 V HN 0.983 nan 8.190 nan 0.000 0.480 31 G N 3.796 112.583 108.800 -0.021 0.000 2.940 31 G HA2 0.548 4.508 3.960 -0.000 0.000 0.164 31 G HA3 0.548 4.508 3.960 -0.000 0.000 0.164 31 G C -0.115 174.758 174.900 -0.045 0.000 1.326 31 G CA -1.068 44.008 45.100 -0.039 0.000 1.020 31 G HN 0.578 nan 8.290 nan 0.000 0.586 32 I N 2.652 123.165 120.570 -0.095 0.000 2.668 32 I HA 0.080 4.249 4.170 -0.000 0.000 0.285 32 I C -1.909 174.181 176.117 -0.045 0.000 1.168 32 I CA -1.057 60.172 61.300 -0.118 0.000 1.424 32 I CB 1.067 38.895 38.000 -0.287 0.000 1.377 32 I HN 0.115 nan 8.210 nan 0.000 0.560 33 P HA -0.073 nan 4.420 nan 0.000 0.264 33 P C 0.317 177.622 177.300 0.009 0.000 1.183 33 P CA 0.124 63.234 63.100 0.017 0.000 0.763 33 P CB 0.760 32.484 31.700 0.041 0.000 0.807 34 A N 4.347 127.169 122.820 0.003 0.000 2.024 34 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 34 A C 1.830 179.421 177.584 0.011 0.000 1.164 34 A CA 1.706 53.744 52.037 0.002 0.000 0.643 34 A CB -1.040 17.960 19.000 -0.000 0.000 0.806 34 A HN 0.718 nan 8.150 nan 0.000 0.451 35 E N -0.484 119.727 120.200 0.019 0.000 2.333 35 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 35 E C 0.250 176.871 176.600 0.035 0.000 1.007 35 E CA 1.222 57.636 56.400 0.024 0.000 0.845 35 E CB -0.354 29.361 29.700 0.025 0.000 0.766 35 E HN 0.444 nan 8.360 nan 0.000 0.507 36 D N 0.706 121.134 120.400 0.048 0.000 2.340 36 D HA 0.115 4.754 4.640 -0.000 0.000 0.220 36 D C 1.700 178.031 176.300 0.052 0.000 1.039 36 D CA 0.039 54.083 54.000 0.073 0.000 0.866 36 D CB 0.018 40.901 40.800 0.138 0.000 0.913 36 D HN 0.309 nan 8.370 nan 0.000 0.523 37 I N 2.009 122.595 120.570 0.026 0.000 2.151 37 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 37 I C -0.462 175.669 176.117 0.023 0.000 1.080 37 I CA 1.354 62.664 61.300 0.016 0.000 1.339 37 I CB -1.352 36.652 38.000 0.007 0.000 1.039 37 I HN 0.066 nan 8.210 nan 0.000 0.409 38 P HA -0.215 nan 4.420 nan 0.000 0.216 38 P C 1.527 178.845 177.300 0.031 0.000 1.150 38 P CA 1.535 64.649 63.100 0.023 0.000 0.837 38 P CB -0.349 31.362 31.700 0.019 0.000 0.786 39 R N 0.413 120.939 120.500 0.044 0.000 2.120 39 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 39 R C 2.292 178.635 176.300 0.072 0.000 1.123 39 R CA 1.016 57.151 56.100 0.058 0.000 0.975 39 R CB -0.721 29.626 30.300 0.078 0.000 0.866 39 R HN 0.198 nan 8.270 nan 0.000 0.446 40 L N 1.287 122.553 121.223 0.071 0.000 2.376 40 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 40 L C 0.606 177.498 176.870 0.036 0.000 1.133 40 L CA 0.000 54.876 54.840 0.060 0.000 0.816 40 L CB 0.029 42.105 42.059 0.027 0.000 0.933 40 L HN -0.050 nan 8.230 nan 0.000 0.449 41 V N 1.421 121.352 119.914 0.028 0.000 2.557 41 V HA -0.118 4.002 4.120 -0.000 0.000 0.301 41 V C 1.329 177.435 176.094 0.021 0.000 1.026 41 V CA 1.113 63.425 62.300 0.019 0.000 1.137 41 V CB 0.751 32.583 31.823 0.016 0.000 0.917 41 V HN 0.779 nan 8.190 nan 0.000 0.484 42 S N 2.239 117.949 115.700 0.016 0.000 2.929 42 S HA -0.241 4.229 4.470 -0.000 0.000 0.271 42 S C 0.050 174.662 174.600 0.020 0.000 1.295 42 S CA 1.292 59.502 58.200 0.015 0.000 1.277 42 S CB -1.995 61.213 63.200 0.014 0.000 1.557 42 S HN 0.609 nan 8.310 nan 0.000 0.666 43 M N 1.443 121.059 119.600 0.027 0.000 2.202 43 M HA 0.375 4.855 4.480 -0.000 0.000 0.316 43 M C 0.743 177.057 176.300 0.023 0.000 1.138 43 M CA 0.280 55.600 55.300 0.034 0.000 1.151 43 M CB 0.357 32.991 32.600 0.057 0.000 1.422 43 M HN 0.355 nan 8.290 nan 0.000 0.471 44 Q N 0.756 120.571 119.800 0.024 0.000 2.306 44 Q HA 0.564 4.904 4.340 -0.000 0.000 0.265 44 Q C -1.047 174.960 176.000 0.012 0.000 1.022 44 Q CA -0.930 54.882 55.803 0.015 0.000 0.853 44 Q CB 2.512 31.258 28.738 0.014 0.000 1.327 44 Q HN 0.616 nan 8.270 nan 0.000 0.449 45 V N -0.053 119.863 119.914 0.003 0.000 2.644 45 V HA 0.268 4.387 4.120 -0.000 0.000 0.295 45 V C 0.452 176.547 176.094 0.002 0.000 1.053 45 V CA -0.660 61.639 62.300 -0.002 0.000 0.987 45 V CB 1.172 32.988 31.823 -0.011 0.000 1.006 45 V HN 0.917 nan 8.190 nan 0.000 0.472 46 N N 1.849 120.550 118.700 0.003 0.000 2.336 46 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 46 N C 0.318 175.829 175.510 0.001 0.000 1.113 46 N CA -0.185 52.867 53.050 0.004 0.000 0.858 46 N CB -0.007 38.485 38.487 0.008 0.000 0.970 46 N HN 0.939 nan 8.380 nan 0.000 0.471 47 R N -1.802 118.696 120.500 -0.003 0.000 2.680 47 R HA 0.727 5.067 4.340 -0.000 0.000 0.269 47 R C -1.404 174.892 176.300 -0.006 0.000 1.026 47 R CA -0.939 55.158 56.100 -0.004 0.000 0.889 47 R CB 0.798 31.095 30.300 -0.005 0.000 1.241 47 R HN -0.087 nan 8.270 nan 0.000 0.463 48 A N 1.709 124.525 122.820 -0.006 0.000 2.477 48 A HA 0.399 4.719 4.320 -0.000 0.000 0.246 48 A C -0.125 177.453 177.584 -0.009 0.000 1.078 48 A CA -0.368 51.665 52.037 -0.007 0.000 0.770 48 A CB 0.517 19.514 19.000 -0.005 0.000 1.011 48 A HN 0.409 nan 8.150 nan 0.000 0.494 49 V N 6.056 125.963 119.914 -0.012 0.000 2.313 49 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 49 V C -2.217 173.870 176.094 -0.013 0.000 1.017 49 V CA -1.542 60.749 62.300 -0.015 0.000 0.823 49 V CB 1.144 32.955 31.823 -0.020 0.000 1.010 49 V HN 0.781 nan 8.190 nan 0.000 0.443 50 P HA 0.013 nan 4.420 nan 0.000 0.267 50 P C -0.107 177.186 177.300 -0.011 0.000 1.201 50 P CA -0.308 62.786 63.100 -0.010 0.000 0.775 50 P CB 0.473 32.168 31.700 -0.009 0.000 0.854 51 L N 2.172 123.390 121.223 -0.009 0.000 2.578 51 L HA 0.229 4.569 4.340 -0.000 0.000 0.279 51 L C 1.364 178.228 176.870 -0.010 0.000 1.227 51 L CA 1.973 56.808 54.840 -0.009 0.000 0.900 51 L CB -0.995 41.060 42.059 -0.007 0.000 1.144 51 L HN 0.768 nan 8.230 nan 0.000 0.496 52 G N 1.907 110.700 108.800 -0.011 0.000 2.176 52 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 52 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 52 G C 0.446 175.338 174.900 -0.014 0.000 0.979 52 G CA 0.258 45.351 45.100 -0.011 0.000 0.641 52 G HN 0.874 nan 8.290 nan 0.000 0.530 53 T N 2.145 116.690 114.554 -0.016 0.000 2.897 53 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 53 T C 0.624 175.310 174.700 -0.024 0.000 1.004 53 T CA 0.586 62.675 62.100 -0.019 0.000 1.106 53 T CB 1.282 70.139 68.868 -0.019 0.000 0.949 53 T HN 0.224 nan 8.240 nan 0.000 0.520 54 T N 4.380 118.918 114.554 -0.026 0.000 2.779 54 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 54 T C 0.287 174.960 174.700 -0.045 0.000 0.938 54 T CA -0.623 61.457 62.100 -0.033 0.000 1.119 54 T CB 0.064 68.915 68.868 -0.029 0.000 0.891 54 T HN 0.200 nan 8.240 nan 0.000 0.526 55 L N 4.989 126.175 121.223 -0.061 0.000 2.418 55 L HA 0.230 4.569 4.340 -0.000 0.000 0.274 55 L C 0.475 177.278 176.870 -0.113 0.000 1.135 55 L CA 0.616 55.404 54.840 -0.087 0.000 0.870 55 L CB 0.113 42.106 42.059 -0.109 0.000 1.154 55 L HN 0.486 nan 8.230 nan 0.000 0.462 56 M N 5.349 124.886 119.600 -0.104 0.000 2.478 56 M HA 0.342 4.822 4.480 -0.000 0.000 0.327 56 M C -1.349 174.861 176.300 -0.148 0.000 1.187 56 M CA -2.246 52.993 55.300 -0.102 0.000 1.022 56 M CB 1.103 33.671 32.600 -0.052 0.000 1.629 56 M HN 0.204 nan 8.290 nan 0.000 0.461 57 P HA -0.208 nan 4.420 nan 0.000 0.216 57 P C 0.694 178.000 177.300 0.009 0.000 1.154 57 P CA 1.569 64.607 63.100 -0.105 0.000 0.865 57 P CB -0.032 31.742 31.700 0.122 0.000 0.789 58 D N -1.326 119.080 120.400 0.010 0.000 2.312 58 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 58 D C 1.553 177.859 176.300 0.009 0.000 0.964 58 D CA 0.981 54.996 54.000 0.025 0.000 0.877 58 D CB -0.975 39.836 40.800 0.017 0.000 0.924 58 D HN 0.249 nan 8.370 nan 0.000 0.515 59 M N 0.210 119.797 119.600 -0.021 0.000 2.558 59 M HA 0.067 4.547 4.480 -0.000 0.000 0.255 59 M C 0.090 176.380 176.300 -0.017 0.000 1.113 59 M CA 0.319 55.605 55.300 -0.024 0.000 1.097 59 M CB 0.807 33.382 32.600 -0.042 0.000 1.426 59 M HN -0.207 nan 8.290 nan 0.000 0.488 60 V N 1.605 121.513 119.914 -0.011 0.000 2.384 60 V HA 0.211 4.330 4.120 -0.000 0.000 0.287 60 V C -0.016 176.123 176.094 0.075 0.000 1.020 60 V CA -1.141 61.169 62.300 0.018 0.000 0.850 60 V CB 1.344 33.159 31.823 -0.013 0.000 0.987 60 V HN 0.165 nan 8.190 nan 0.000 0.436 61 K N 3.348 123.780 120.400 0.053 0.000 2.447 61 K HA 0.378 4.697 4.320 -0.000 0.000 0.281 61 K C 1.242 177.885 176.600 0.071 0.000 1.031 61 K CA 0.859 57.178 56.287 0.053 0.000 1.019 61 K CB 0.426 32.946 32.500 0.033 0.000 0.918 61 K HN 1.129 nan 8.250 nan 0.000 0.476 62 G N 2.543 111.384 108.800 0.068 0.000 2.176 62 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 62 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 62 G C -0.290 174.650 174.900 0.068 0.000 0.979 62 G CA -0.015 45.116 45.100 0.051 0.000 0.641 62 G HN 0.665 nan 8.290 nan 0.000 0.530 63 Y N 1.621 121.921 120.300 -0.000 0.000 2.377 63 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 63 Y C 0.266 176.166 175.900 -0.000 0.000 1.108 63 Y CA -0.014 58.086 58.100 -0.000 0.000 1.308 63 Y CB 0.875 39.335 38.460 -0.000 0.000 1.216 63 Y HN 0.794 nan 8.280 nan 0.000 0.518 64 A N 5.496 127.898 122.820 -0.696 0.000 2.408 64 A HA 0.789 5.108 4.320 -0.000 0.000 0.295 64 A C -0.828 176.267 177.584 -0.816 0.000 1.040 64 A CA -0.297 51.420 52.037 -0.533 0.000 0.707 64 A CB 0.454 19.309 19.000 -0.241 0.000 1.235 64 A HN 1.091 nan 8.150 nan 0.000 0.418 65 A N 0.000 122.442 122.820 -0.629 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 65 A CA 0.000 51.833 52.037 -0.340 0.000 0.836 65 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486