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 3nhe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.219 176.300 -0.135 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.088 0.000 0.000 2 Q N 2.581 122.270 119.800 -0.185 0.000 2.282 2 Q HA 0.844 5.188 4.340 0.007 0.000 0.260 2 Q C -1.056 174.665 176.000 -0.465 0.000 0.964 2 Q CA -0.834 54.783 55.803 -0.310 0.000 0.880 2 Q CB 2.553 31.093 28.738 -0.330 0.000 1.286 2 Q HN 0.841 nan 8.270 nan 0.000 0.445 3 I N -1.985 118.265 120.570 -0.532 0.000 3.145 3 I HA 0.715 4.889 4.170 0.007 0.000 0.313 3 I C -1.385 174.302 176.117 -0.718 0.000 1.122 3 I CA -1.403 59.542 61.300 -0.591 0.000 0.987 3 I CB 1.809 39.622 38.000 -0.312 0.000 1.236 3 I HN 0.469 nan 8.210 nan 0.000 0.453 4 F N 1.555 121.462 119.950 -0.072 0.000 2.561 4 F HA 0.753 5.284 4.527 0.006 0.000 0.321 4 F C -0.313 175.429 175.800 -0.097 0.000 1.065 4 F CA -1.026 56.932 58.000 -0.069 0.000 0.934 4 F CB 2.159 41.125 39.000 -0.056 0.000 1.215 4 F HN 0.108 nan 8.300 nan 0.000 0.471 5 V N 1.886 121.870 119.914 0.118 0.000 2.483 5 V HA 0.365 4.489 4.120 0.007 0.000 0.297 5 V C -0.570 175.524 176.094 -0.001 0.000 1.027 5 V CA -1.095 61.210 62.300 0.008 0.000 0.855 5 V CB 1.643 33.465 31.823 -0.002 0.000 0.995 5 V HN 0.546 nan 8.190 nan 0.000 0.424 6 K N 4.032 124.391 120.400 -0.069 0.000 2.310 6 K HA 0.423 4.747 4.320 0.007 0.000 0.290 6 K C 0.645 177.255 176.600 0.017 0.000 1.077 6 K CA 0.037 56.310 56.287 -0.022 0.000 0.922 6 K CB 0.528 33.023 32.500 -0.009 0.000 1.057 6 K HN 0.953 nan 8.250 nan 0.000 0.479 7 T N 0.683 115.249 114.554 0.021 0.000 2.994 7 T HA 0.202 4.556 4.350 0.007 0.000 0.322 7 T C 1.445 176.163 174.700 0.030 0.000 1.199 7 T CA -0.479 61.636 62.100 0.024 0.000 0.945 7 T CB 0.100 68.978 68.868 0.017 0.000 1.754 7 T HN 0.425 nan 8.240 nan 0.000 0.571 8 L N 0.594 121.831 121.223 0.023 0.000 2.270 8 L HA 0.115 4.460 4.340 0.007 0.000 0.210 8 L C 2.679 179.561 176.870 0.020 0.000 1.104 8 L CA 1.329 56.183 54.840 0.023 0.000 0.804 8 L CB -0.589 41.481 42.059 0.018 0.000 0.937 8 L HN 0.954 nan 8.230 nan 0.000 0.450 9 T N -4.963 109.600 114.554 0.016 0.000 3.040 9 T HA 0.422 4.776 4.350 0.007 0.000 0.266 9 T C 1.130 175.836 174.700 0.010 0.000 1.005 9 T CA 0.454 62.561 62.100 0.012 0.000 0.906 9 T CB 1.182 70.055 68.868 0.008 0.000 1.082 9 T HN 0.365 nan 8.240 nan 0.000 0.531 10 G N 1.110 109.918 108.800 0.013 0.000 2.813 10 G HA2 -0.070 3.894 3.960 0.007 0.000 0.194 10 G HA3 -0.070 3.894 3.960 0.007 0.000 0.194 10 G C -0.068 174.834 174.900 0.003 0.000 1.010 10 G CA -0.639 44.466 45.100 0.009 0.000 0.771 10 G HN 0.542 nan 8.290 nan 0.000 0.485 11 K N 0.934 121.336 120.400 0.004 0.000 2.126 11 K HA 0.605 4.930 4.320 0.007 0.000 0.257 11 K C -0.516 176.084 176.600 -0.001 0.000 1.007 11 K CA 0.122 56.409 56.287 -0.001 0.000 0.928 11 K CB 1.053 33.555 32.500 0.003 0.000 1.013 11 K HN 0.073 nan 8.250 nan 0.000 0.473 12 T N 2.015 116.562 114.554 -0.010 0.000 2.863 12 T HA 0.476 4.830 4.350 0.007 0.000 0.285 12 T C -0.111 174.608 174.700 0.032 0.000 1.009 12 T CA -0.770 61.329 62.100 -0.003 0.000 0.989 12 T CB 0.669 69.499 68.868 -0.062 0.000 1.004 12 T HN 0.519 nan 8.240 nan 0.000 0.455 13 I N -0.544 120.069 120.570 0.072 0.000 2.750 13 I HA 0.795 4.970 4.170 0.007 0.000 0.308 13 I C -0.546 175.682 176.117 0.186 0.000 1.016 13 I CA -0.786 60.570 61.300 0.093 0.000 1.098 13 I CB 2.192 40.221 38.000 0.050 0.000 1.279 13 I HN 0.357 nan 8.210 nan 0.000 0.454 14 T N 5.360 120.007 114.554 0.156 0.000 2.779 14 T HA 0.613 4.967 4.350 0.007 0.000 0.280 14 T C -0.290 174.403 174.700 -0.011 0.000 0.987 14 T CA -0.444 61.733 62.100 0.128 0.000 0.966 14 T CB 1.226 70.200 68.868 0.177 0.000 0.933 14 T HN 0.371 nan 8.240 nan 0.000 0.442 15 L N 2.390 123.550 121.223 -0.104 0.000 2.334 15 L HA 0.633 4.977 4.340 0.007 0.000 0.276 15 L C 0.062 176.853 176.870 -0.132 0.000 1.014 15 L CA -1.120 53.661 54.840 -0.099 0.000 0.815 15 L CB 1.802 43.803 42.059 -0.096 0.000 1.268 15 L HN 0.493 nan 8.230 nan 0.000 0.428 16 E N 2.490 122.636 120.200 -0.090 0.000 2.146 16 E HA 0.531 4.885 4.350 0.007 0.000 0.282 16 E C -1.102 175.452 176.600 -0.078 0.000 0.989 16 E CA -0.483 55.865 56.400 -0.087 0.000 0.799 16 E CB 1.349 31.014 29.700 -0.059 0.000 1.088 16 E HN 0.375 nan 8.360 nan 0.000 0.397 17 V N 0.901 120.762 119.914 -0.088 0.000 3.159 17 V HA 0.693 4.817 4.120 0.007 0.000 0.308 17 V C -0.702 175.352 176.094 -0.067 0.000 1.190 17 V CA -1.031 61.224 62.300 -0.075 0.000 1.037 17 V CB 2.110 33.879 31.823 -0.090 0.000 1.060 17 V HN 0.525 nan 8.190 nan 0.000 0.437 18 E N 1.391 121.560 120.200 -0.052 0.000 2.235 18 E HA 0.498 4.852 4.350 0.007 0.000 0.265 18 E C -2.247 174.326 176.600 -0.044 0.000 0.940 18 E CA -2.301 54.072 56.400 -0.045 0.000 0.819 18 E CB 1.913 31.593 29.700 -0.033 0.000 1.206 18 E HN 0.476 nan 8.360 nan 0.000 0.409 19 P HA -0.154 nan 4.420 nan 0.000 0.218 19 P C 1.083 178.369 177.300 -0.023 0.000 1.146 19 P CA 1.473 64.553 63.100 -0.034 0.000 0.813 19 P CB 0.224 31.907 31.700 -0.028 0.000 0.778 20 S N -2.585 113.103 115.700 -0.021 0.000 2.561 20 S HA -0.010 4.464 4.470 0.007 0.000 0.225 20 S C 0.556 175.149 174.600 -0.012 0.000 0.977 20 S CA -0.053 58.138 58.200 -0.015 0.000 0.926 20 S CB -1.021 62.170 63.200 -0.015 0.000 0.769 20 S HN 0.045 nan 8.310 nan 0.000 0.533 21 D N 3.778 124.168 120.400 -0.016 0.000 2.493 21 D HA 0.195 4.839 4.640 0.007 0.000 0.240 21 D C 0.756 177.057 176.300 0.001 0.000 1.142 21 D CA 0.676 54.668 54.000 -0.014 0.000 0.872 21 D CB 0.898 41.682 40.800 -0.026 0.000 1.173 21 D HN 0.494 nan 8.370 nan 0.000 0.467 22 T N 0.021 114.578 114.554 0.006 0.000 2.813 22 T HA 0.095 4.449 4.350 0.007 0.000 0.297 22 T C 1.704 176.419 174.700 0.026 0.000 1.036 22 T CA -0.888 61.225 62.100 0.022 0.000 1.044 22 T CB 0.674 69.552 68.868 0.017 0.000 0.993 22 T HN 0.129 nan 8.240 nan 0.000 0.535 23 I N 0.954 121.554 120.570 0.050 0.000 2.286 23 I HA -0.098 4.076 4.170 0.007 0.000 0.248 23 I C 2.416 178.542 176.117 0.016 0.000 1.115 23 I CA 1.308 62.629 61.300 0.036 0.000 1.392 23 I CB -1.692 36.346 38.000 0.065 0.000 1.065 23 I HN 0.747 nan 8.210 nan 0.000 0.418 24 E N 1.067 121.278 120.200 0.019 0.000 2.058 24 E HA -0.206 4.148 4.350 0.007 0.000 0.194 24 E C 1.975 178.576 176.600 0.002 0.000 0.997 24 E CA 1.268 57.674 56.400 0.010 0.000 0.801 24 E CB -0.255 29.452 29.700 0.011 0.000 0.746 24 E HN 0.429 nan 8.360 nan 0.000 0.450 25 N N 0.118 118.818 118.700 0.000 0.000 2.069 25 N HA -0.145 4.599 4.740 0.007 0.000 0.191 25 N C 1.857 177.359 175.510 -0.014 0.000 1.031 25 N CA 1.210 54.256 53.050 -0.007 0.000 0.852 25 N CB -0.528 37.954 38.487 -0.010 0.000 1.018 25 N HN 0.035 nan 8.380 nan 0.000 0.423 26 V N 1.556 121.460 119.914 -0.017 0.000 2.295 26 V HA -0.212 3.912 4.120 0.007 0.000 0.246 26 V C 2.173 178.254 176.094 -0.022 0.000 1.049 26 V CA 1.546 63.829 62.300 -0.028 0.000 1.024 26 V CB -0.405 31.395 31.823 -0.038 0.000 0.648 26 V HN 0.322 nan 8.190 nan 0.000 0.447 27 K N 0.252 120.644 120.400 -0.014 0.000 2.103 27 K HA -0.143 4.182 4.320 0.007 0.000 0.207 27 K C 2.298 178.894 176.600 -0.007 0.000 1.048 27 K CA 1.466 57.748 56.287 -0.009 0.000 0.930 27 K CB -0.433 32.066 32.500 -0.003 0.000 0.716 27 K HN 0.486 nan 8.250 nan 0.000 0.444 28 A N 1.817 124.633 122.820 -0.007 0.000 1.902 28 A HA -0.202 4.122 4.320 0.007 0.000 0.217 28 A C 1.872 179.451 177.584 -0.009 0.000 1.181 28 A CA 1.547 53.581 52.037 -0.006 0.000 0.623 28 A CB -0.271 18.725 19.000 -0.006 0.000 0.818 28 A HN 0.193 nan 8.150 nan 0.000 0.443 29 K N -0.513 119.879 120.400 -0.013 0.000 2.097 29 K HA -0.002 4.322 4.320 0.007 0.000 0.205 29 K C 1.735 178.327 176.600 -0.013 0.000 1.050 29 K CA 1.368 57.645 56.287 -0.016 0.000 0.938 29 K CB -0.317 32.169 32.500 -0.025 0.000 0.718 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 I N 1.102 121.664 120.570 -0.012 0.000 2.252 30 I HA -0.300 3.874 4.170 0.007 0.000 0.245 30 I C 2.785 178.901 176.117 -0.003 0.000 1.102 30 I CA 1.214 62.510 61.300 -0.007 0.000 1.385 30 I CB -0.215 37.780 38.000 -0.008 0.000 1.064 30 I HN 0.264 nan 8.210 nan 0.000 0.414 31 Q N 0.936 120.734 119.800 -0.003 0.000 2.084 31 Q HA -0.258 4.086 4.340 0.007 0.000 0.202 31 Q C 1.681 177.681 176.000 -0.001 0.000 0.978 31 Q CA 1.858 57.660 55.803 -0.001 0.000 0.844 31 Q CB 0.034 28.772 28.738 -0.001 0.000 0.898 31 Q HN 0.427 nan 8.270 nan 0.000 0.426 32 D N 0.338 120.737 120.400 -0.003 0.000 2.158 32 D HA -0.166 4.478 4.640 0.007 0.000 0.197 32 D C 1.538 177.838 176.300 -0.001 0.000 0.995 32 D CA 1.428 55.427 54.000 -0.003 0.000 0.846 32 D CB 0.061 40.858 40.800 -0.005 0.000 0.941 32 D HN 0.322 nan 8.370 nan 0.000 0.456 33 K N -0.312 120.088 120.400 -0.000 0.000 2.202 33 K HA 0.045 4.369 4.320 0.007 0.000 0.201 33 K C 1.624 178.226 176.600 0.004 0.000 1.051 33 K CA 0.545 56.833 56.287 0.003 0.000 0.977 33 K CB 0.488 32.991 32.500 0.004 0.000 0.792 33 K HN -0.060 nan 8.250 nan 0.000 0.469 34 E N -0.691 119.511 120.200 0.004 0.000 2.447 34 E HA 0.085 4.439 4.350 0.007 0.000 0.204 34 E C 0.788 177.391 176.600 0.004 0.000 0.977 34 E CA 0.500 56.903 56.400 0.005 0.000 0.950 34 E CB 1.093 30.797 29.700 0.006 0.000 0.975 34 E HN 0.373 nan 8.360 nan 0.000 0.496 35 G N 2.300 111.101 108.800 0.003 0.000 2.198 35 G HA2 -0.285 3.679 3.960 0.007 0.000 0.260 35 G HA3 -0.285 3.679 3.960 0.007 0.000 0.260 35 G C 0.204 175.106 174.900 0.004 0.000 1.025 35 G CA 0.429 45.530 45.100 0.003 0.000 0.769 35 G HN 0.241 nan 8.290 nan 0.000 0.507 36 I N 1.058 121.631 120.570 0.004 0.000 2.321 36 I HA 0.297 4.471 4.170 0.007 0.000 0.291 36 I C -2.022 174.097 176.117 0.004 0.000 0.998 36 I CA -2.585 58.718 61.300 0.005 0.000 1.227 36 I CB 1.822 39.826 38.000 0.006 0.000 1.368 36 I HN -0.151 nan 8.210 nan 0.000 0.466 37 P HA 0.110 nan 4.420 nan 0.000 0.268 37 P C -2.085 175.217 177.300 0.004 0.000 1.205 37 P CA -1.094 62.008 63.100 0.004 0.000 0.771 37 P CB 0.192 31.895 31.700 0.004 0.000 0.858 38 P HA -0.225 nan 4.420 nan 0.000 0.216 38 P C 0.820 178.123 177.300 0.006 0.000 1.150 38 P CA 1.625 64.728 63.100 0.004 0.000 0.843 38 P CB -0.264 31.438 31.700 0.004 0.000 0.787 39 D N -1.768 118.635 120.400 0.006 0.000 2.371 39 D HA -0.148 4.497 4.640 0.007 0.000 0.221 39 D C 1.486 177.791 176.300 0.008 0.000 0.986 39 D CA 0.956 54.961 54.000 0.008 0.000 0.899 39 D CB -0.739 40.066 40.800 0.007 0.000 0.902 39 D HN 0.168 nan 8.370 nan 0.000 0.530 40 Q N -0.181 119.624 119.800 0.007 0.000 2.392 40 Q HA 0.134 4.478 4.340 0.007 0.000 0.219 40 Q C 0.411 176.416 176.000 0.009 0.000 0.895 40 Q CA 0.258 56.066 55.803 0.008 0.000 0.929 40 Q CB 0.312 29.054 28.738 0.007 0.000 1.077 40 Q HN 0.521 nan 8.270 nan 0.000 0.532 41 Q N 1.249 121.054 119.800 0.008 0.000 2.314 41 Q HA 0.328 4.673 4.340 0.007 0.000 0.258 41 Q C -0.420 175.586 176.000 0.010 0.000 0.954 41 Q CA 0.255 56.063 55.803 0.009 0.000 0.890 41 Q CB 0.957 29.698 28.738 0.006 0.000 1.210 41 Q HN -0.041 nan 8.270 nan 0.000 0.410 42 R N 2.302 122.810 120.500 0.013 0.000 2.561 42 R HA 0.535 4.879 4.340 0.007 0.000 0.297 42 R C -1.050 175.260 176.300 0.018 0.000 0.969 42 R CA -0.653 55.455 56.100 0.013 0.000 0.879 42 R CB 1.350 31.659 30.300 0.016 0.000 1.178 42 R HN 0.462 nan 8.270 nan 0.000 0.445 43 L N 4.527 125.755 121.223 0.008 0.000 2.325 43 L HA 0.529 4.873 4.340 0.007 0.000 0.281 43 L C -0.564 176.319 176.870 0.023 0.000 1.004 43 L CA -0.923 53.925 54.840 0.013 0.000 0.823 43 L CB 1.547 43.594 42.059 -0.021 0.000 1.236 43 L HN 0.388 nan 8.230 nan 0.000 0.415 44 I N 3.427 124.050 120.570 0.088 0.000 2.377 44 I HA 0.433 4.607 4.170 0.007 0.000 0.293 44 I C -0.720 175.537 176.117 0.233 0.000 0.987 44 I CA -0.424 60.940 61.300 0.107 0.000 1.185 44 I CB 1.488 39.538 38.000 0.083 0.000 1.341 44 I HN 0.400 nan 8.210 nan 0.000 0.455 45 F N 4.974 124.921 119.950 -0.005 0.000 2.573 45 F HA 0.632 5.161 4.527 0.003 0.000 0.316 45 F C 0.596 176.404 175.800 0.014 0.000 1.148 45 F CA -0.488 57.528 58.000 0.027 0.000 0.940 45 F CB 1.765 40.740 39.000 -0.042 0.000 1.214 45 F HN 0.718 nan 8.300 nan 0.000 0.448 46 A N 3.759 126.104 122.820 -0.791 0.000 2.783 46 A HA 0.119 4.443 4.320 0.007 0.000 0.292 46 A C 1.747 179.200 177.584 -0.218 0.000 1.495 46 A CA 1.633 53.329 52.037 -0.569 0.000 0.787 46 A CB -2.194 16.412 19.000 -0.657 0.000 1.017 46 A HN 2.764 nan 8.150 nan 0.000 0.516 47 G N -2.123 106.589 108.800 -0.148 0.000 2.205 47 G HA2 -0.298 3.666 3.960 0.007 0.000 0.261 47 G HA3 -0.298 3.666 3.960 0.007 0.000 0.261 47 G C 0.110 174.995 174.900 -0.025 0.000 0.980 47 G CA 1.049 46.105 45.100 -0.073 0.000 0.632 47 G HN 1.199 nan 8.290 nan 0.000 0.533 48 K N 0.622 121.018 120.400 -0.008 0.000 2.183 48 K HA 0.440 4.765 4.320 0.007 0.000 0.274 48 K C 0.183 176.776 176.600 -0.011 0.000 1.009 48 K CA -0.507 55.795 56.287 0.025 0.000 0.888 48 K CB 1.536 34.088 32.500 0.087 0.000 1.078 48 K HN 0.305 nan 8.250 nan 0.000 0.459 49 Q N 4.033 123.833 119.800 -0.000 0.000 2.295 49 Q HA 0.168 4.512 4.340 0.007 0.000 0.259 49 Q C -0.763 175.203 176.000 -0.056 0.000 0.976 49 Q CA -0.422 55.370 55.803 -0.017 0.000 0.923 49 Q CB 0.529 29.272 28.738 0.009 0.000 1.185 49 Q HN 0.485 nan 8.270 nan 0.000 0.410 50 L N 3.761 124.892 121.223 -0.153 0.000 2.416 50 L HA 0.208 4.553 4.340 0.007 0.000 0.272 50 L C 0.144 177.009 176.870 -0.008 0.000 1.161 50 L CA 0.262 54.939 54.840 -0.271 0.000 0.845 50 L CB 0.482 42.317 42.059 -0.373 0.000 1.119 50 L HN 0.634 nan 8.230 nan 0.000 0.464 51 E N 1.649 121.948 120.200 0.165 0.000 2.183 51 E HA 0.204 4.558 4.350 0.007 0.000 0.271 51 E C -1.154 175.525 176.600 0.133 0.000 0.919 51 E CA -1.004 55.483 56.400 0.146 0.000 0.781 51 E CB 1.638 31.435 29.700 0.162 0.000 1.140 51 E HN 0.448 nan 8.360 nan 0.000 0.402 52 D N 0.886 121.332 120.400 0.077 0.000 2.506 52 D HA 0.102 4.746 4.640 0.007 0.000 0.234 52 D C 1.214 177.548 176.300 0.057 0.000 1.143 52 D CA 1.635 55.669 54.000 0.058 0.000 0.871 52 D CB 0.832 41.654 40.800 0.037 0.000 1.190 52 D HN 0.779 nan 8.370 nan 0.000 0.459 53 G N 1.939 110.767 108.800 0.046 0.000 2.258 53 G HA2 -0.264 3.700 3.960 0.007 0.000 0.233 53 G HA3 -0.264 3.700 3.960 0.007 0.000 0.233 53 G C 0.509 175.426 174.900 0.028 0.000 1.006 53 G CA -0.151 44.967 45.100 0.031 0.000 0.620 53 G HN 0.523 nan 8.290 nan 0.000 0.511 54 R N 0.900 121.435 120.500 0.058 0.000 2.596 54 R HA 0.641 4.985 4.340 0.007 0.000 0.267 54 R C 0.590 176.936 176.300 0.076 0.000 1.026 54 R CA 0.209 56.331 56.100 0.037 0.000 1.087 54 R CB 1.019 31.330 30.300 0.019 0.000 1.132 54 R HN 0.389 nan 8.270 nan 0.000 0.531 55 T N -2.234 112.340 114.554 0.033 0.000 2.948 55 T HA 0.300 4.654 4.350 0.007 0.000 0.285 55 T C 1.476 176.250 174.700 0.122 0.000 1.019 55 T CA -0.932 61.201 62.100 0.054 0.000 1.013 55 T CB 0.831 69.703 68.868 0.006 0.000 1.117 55 T HN 0.418 nan 8.240 nan 0.000 0.533 56 L N 0.807 122.081 121.223 0.084 0.000 2.079 56 L HA -0.087 4.257 4.340 0.007 0.000 0.210 56 L C 3.118 180.026 176.870 0.063 0.000 1.081 56 L CA 1.596 56.481 54.840 0.076 0.000 0.752 56 L CB -0.731 41.312 42.059 -0.025 0.000 0.896 56 L HN 0.893 nan 8.230 nan 0.000 0.433 57 S N -0.295 115.415 115.700 0.017 0.000 2.382 57 S HA -0.212 4.262 4.470 0.007 0.000 0.228 57 S C 1.624 176.213 174.600 -0.018 0.000 1.027 57 S CA 1.548 59.747 58.200 -0.003 0.000 0.991 57 S CB -0.248 62.942 63.200 -0.016 0.000 0.823 57 S HN 0.405 nan 8.310 nan 0.000 0.469 58 D N -0.064 120.296 120.400 -0.067 0.000 2.182 58 D HA -0.085 4.559 4.640 0.007 0.000 0.201 58 D C 0.942 177.093 176.300 -0.249 0.000 0.986 58 D CA 1.185 55.065 54.000 -0.201 0.000 0.847 58 D CB -0.271 40.320 40.800 -0.349 0.000 0.942 58 D HN 0.595 nan 8.370 nan 0.000 0.467 59 Y N 0.346 120.657 120.300 0.019 0.000 2.457 59 Y HA 0.145 4.699 4.550 0.006 0.000 0.263 59 Y C 0.497 176.442 175.900 0.076 0.000 1.164 59 Y CA -0.318 57.819 58.100 0.061 0.000 1.274 59 Y CB -0.192 38.310 38.460 0.071 0.000 1.097 59 Y HN -0.138 nan 8.280 nan 0.000 0.523 60 N N 0.880 119.661 118.700 0.134 0.000 2.727 60 N HA -0.227 4.517 4.740 0.007 0.000 0.249 60 N C -0.662 174.895 175.510 0.078 0.000 1.048 60 N CA 0.711 53.818 53.050 0.096 0.000 0.714 60 N CB -1.422 37.128 38.487 0.105 0.000 0.959 60 N HN 0.378 nan 8.380 nan 0.000 0.544 61 I N 1.236 121.791 120.570 -0.025 0.000 2.379 61 I HA 0.019 4.193 4.170 0.007 0.000 0.290 61 I C 0.944 176.968 176.117 -0.154 0.000 1.063 61 I CA 0.098 61.244 61.300 -0.257 0.000 1.351 61 I CB 0.671 38.403 38.000 -0.447 0.000 1.410 61 I HN -0.059 nan 8.210 nan 0.000 0.505 62 Q N 6.029 125.761 119.800 -0.112 0.000 2.252 62 Q HA 0.331 4.675 4.340 0.007 0.000 0.256 62 Q C -0.347 175.603 176.000 -0.084 0.000 1.020 62 Q CA -0.992 54.775 55.803 -0.060 0.000 0.913 62 Q CB 1.230 29.969 28.738 0.001 0.000 1.286 62 Q HN 0.505 nan 8.270 nan 0.000 0.480 63 K N 0.377 120.738 120.400 -0.065 0.000 2.524 63 K HA -0.075 4.250 4.320 0.007 0.000 0.279 63 K C -0.398 176.169 176.600 -0.054 0.000 0.993 63 K CA 0.512 56.747 56.287 -0.086 0.000 1.030 63 K CB 0.323 32.788 32.500 -0.060 0.000 0.891 63 K HN 0.628 nan 8.250 nan 0.000 0.488 64 E N -0.334 119.792 120.200 -0.124 0.000 3.801 64 E HA -0.185 4.169 4.350 0.007 0.000 0.319 64 E C -0.778 175.924 176.600 0.169 0.000 0.784 64 E CA 0.858 57.274 56.400 0.026 0.000 1.183 64 E CB -1.316 28.508 29.700 0.206 0.000 1.601 64 E HN 0.769 nan 8.360 nan 0.000 0.441 65 S N 0.694 116.420 115.700 0.044 0.000 2.573 65 S HA 0.208 4.682 4.470 0.007 0.000 0.277 65 S C 0.307 174.977 174.600 0.116 0.000 1.346 65 S CA 0.201 58.459 58.200 0.097 0.000 1.034 65 S CB 1.106 64.208 63.200 -0.163 0.000 0.879 65 S HN 0.162 nan 8.310 nan 0.000 0.528 66 T N 3.151 117.829 114.554 0.207 0.000 2.792 66 T HA 0.461 4.815 4.350 0.007 0.000 0.280 66 T C -0.230 174.472 174.700 0.004 0.000 0.990 66 T CA -0.552 61.600 62.100 0.087 0.000 0.960 66 T CB 0.401 69.277 68.868 0.013 0.000 0.939 66 T HN 0.337 nan 8.240 nan 0.000 0.439 67 L N 3.612 124.777 121.223 -0.095 0.000 2.334 67 L HA 0.458 4.802 4.340 0.007 0.000 0.277 67 L C 0.338 177.060 176.870 -0.247 0.000 1.075 67 L CA -0.985 53.815 54.840 -0.067 0.000 0.804 67 L CB 0.624 42.652 42.059 -0.053 0.000 1.174 67 L HN 0.554 nan 8.230 nan 0.000 0.438 68 H N 3.684 122.804 119.070 0.084 0.000 2.581 68 H HA 0.251 4.811 4.556 0.006 0.000 0.308 68 H C -0.634 174.712 175.328 0.031 0.000 1.040 68 H CA -0.763 55.316 56.048 0.052 0.000 1.231 68 H CB 2.153 31.940 29.762 0.042 0.000 1.396 68 H HN 0.287 nan 8.280 nan 0.000 0.467 69 L N 5.677 126.951 121.223 0.085 0.000 2.290 69 L HA 0.272 4.616 4.340 0.007 0.000 0.284 69 L C -0.277 176.628 176.870 0.059 0.000 1.078 69 L CA -0.311 54.561 54.840 0.054 0.000 0.815 69 L CB 0.474 42.550 42.059 0.028 0.000 1.162 69 L HN 0.402 nan 8.230 nan 0.000 0.435 70 V N 3.489 123.430 119.914 0.046 0.000 3.007 70 V HA 0.602 4.726 4.120 0.007 0.000 0.311 70 V C -0.168 175.940 176.094 0.023 0.000 1.120 70 V CA -0.918 61.403 62.300 0.035 0.000 0.980 70 V CB 1.502 33.346 31.823 0.034 0.000 1.033 70 V HN 0.830 nan 8.190 nan 0.000 0.429 71 L N 1.352 122.586 121.223 0.018 0.000 2.836 71 L HA 0.732 5.076 4.340 0.007 0.000 0.216 71 L C 0.309 177.186 176.870 0.012 0.000 1.861 71 L CA -1.201 53.648 54.840 0.014 0.000 2.145 71 L CB 0.769 42.835 42.059 0.012 0.000 2.671 71 L HN 0.619 nan 8.230 nan 0.000 0.594 72 R N 0.155 120.661 120.500 0.010 0.000 2.686 72 R HA 0.572 4.917 4.340 0.007 0.000 0.283 72 R C -1.461 174.843 176.300 0.007 0.000 0.978 72 R CA -0.632 55.472 56.100 0.008 0.000 0.897 72 R CB 2.074 32.379 30.300 0.008 0.000 1.192 72 R HN 0.354 nan 8.270 nan 0.000 0.457 73 L N 3.956 125.183 121.223 0.006 0.000 2.321 73 L HA 0.447 4.792 4.340 0.007 0.000 0.272 73 L C 0.092 176.965 176.870 0.004 0.000 1.050 73 L CA -0.512 54.331 54.840 0.004 0.000 0.893 73 L CB 0.728 42.789 42.059 0.004 0.000 1.272 73 L HN 0.382 nan 8.230 nan 0.000 0.435 74 R N 1.745 122.248 120.500 0.004 0.000 2.442 74 R HA 0.516 4.861 4.340 0.007 0.000 0.291 74 R C 0.342 176.644 176.300 0.004 0.000 1.069 74 R CA -0.070 56.032 56.100 0.004 0.000 1.022 74 R CB 1.017 31.320 30.300 0.005 0.000 0.976 74 R HN 0.668 nan 8.270 nan 0.000 0.443 75 G N 0.524 109.326 108.800 0.003 0.000 2.718 75 G HA2 0.530 4.494 3.960 0.007 0.000 0.295 75 G HA3 0.530 4.494 3.960 0.007 0.000 0.295 75 G C -0.964 173.938 174.900 0.003 0.000 1.421 75 G CA -0.646 44.456 45.100 0.003 0.000 0.902 75 G HN 0.651 nan 8.290 nan 0.000 0.501 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 76 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925