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 2gbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGGGGGG GGGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSDYNIQ KESTLHLVLR L 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 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 Q N 3.346 123.092 119.800 -0.091 0.000 2.259 2 Q HA 0.806 5.136 4.340 -0.016 0.000 0.249 2 Q C -0.732 175.110 176.000 -0.265 0.000 0.914 2 Q CA -0.634 55.100 55.803 -0.114 0.000 0.904 2 Q CB 2.003 30.709 28.738 -0.054 0.000 1.213 2 Q HN 0.718 nan 8.270 nan 0.000 0.428 3 I N -1.969 118.452 120.570 -0.248 0.000 3.108 3 I HA 0.627 4.787 4.170 -0.016 0.000 0.312 3 I C -1.220 174.779 176.117 -0.196 0.000 1.095 3 I CA -1.178 59.892 61.300 -0.384 0.000 1.000 3 I CB 1.614 39.484 38.000 -0.216 0.000 1.229 3 I HN 0.299 nan 8.210 nan 0.000 0.454 4 F N 2.251 122.208 119.950 0.011 0.000 2.495 4 F HA 0.734 5.260 4.527 -0.001 0.000 0.327 4 F C -0.266 175.553 175.800 0.031 0.000 1.103 4 F CA -1.283 56.729 58.000 0.020 0.000 0.949 4 F CB 1.902 40.918 39.000 0.027 0.000 1.142 4 F HN 0.108 nan 8.300 nan 0.000 0.457 5 V N 2.522 122.561 119.914 0.209 0.000 2.443 5 V HA 0.326 4.436 4.120 -0.016 0.000 0.293 5 V C -0.288 175.877 176.094 0.117 0.000 1.021 5 V CA -1.262 61.119 62.300 0.136 0.000 0.848 5 V CB 1.740 33.612 31.823 0.081 0.000 0.998 5 V HN 0.690 nan 8.190 nan 0.000 0.424 6 K N 3.478 123.956 120.400 0.129 0.000 2.312 6 K HA 0.407 4.717 4.320 -0.016 0.000 0.287 6 K C 0.549 177.206 176.600 0.094 0.000 1.062 6 K CA -0.206 56.140 56.287 0.097 0.000 0.934 6 K CB 0.816 33.372 32.500 0.092 0.000 1.027 6 K HN 0.917 nan 8.250 nan 0.000 0.478 7 T N 0.715 115.306 114.554 0.062 0.000 2.824 7 T HA 0.178 4.518 4.350 -0.016 0.000 0.277 7 T C 1.565 176.294 174.700 0.048 0.000 0.975 7 T CA -0.745 61.386 62.100 0.051 0.000 0.966 7 T CB 0.606 69.494 68.868 0.034 0.000 1.054 7 T HN 0.571 nan 8.240 nan 0.000 0.533 8 L N 0.731 121.978 121.223 0.041 0.000 2.191 8 L HA -0.044 4.286 4.340 -0.016 0.000 0.212 8 L C 3.007 179.891 176.870 0.024 0.000 1.103 8 L CA 1.599 56.460 54.840 0.035 0.000 0.769 8 L CB -0.948 41.127 42.059 0.028 0.000 0.908 8 L HN 0.993 nan 8.230 nan 0.000 0.438 9 T N -3.993 110.572 114.554 0.019 0.000 3.085 9 T HA 0.133 4.473 4.350 -0.016 0.000 0.263 9 T C 1.497 176.202 174.700 0.009 0.000 1.127 9 T CA 0.625 62.732 62.100 0.012 0.000 1.103 9 T CB 0.342 69.216 68.868 0.010 0.000 0.921 9 T HN 0.485 nan 8.240 nan 0.000 0.510 10 G N 1.083 109.890 108.800 0.012 0.000 2.176 10 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.232 10 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.232 10 G C -0.035 174.867 174.900 0.004 0.000 0.986 10 G CA -0.142 44.961 45.100 0.005 0.000 0.643 10 G HN 0.638 nan 8.290 nan 0.000 0.522 11 K N 1.119 121.524 120.400 0.009 0.000 2.326 11 K HA 0.466 4.776 4.320 -0.016 0.000 0.275 11 K C -0.094 176.514 176.600 0.012 0.000 1.018 11 K CA 0.349 56.639 56.287 0.006 0.000 0.962 11 K CB 0.672 33.177 32.500 0.008 0.000 0.953 11 K HN 0.107 nan 8.250 nan 0.000 0.475 12 T N 3.881 118.435 114.554 0.001 0.000 2.756 12 T HA 0.344 4.684 4.350 -0.016 0.000 0.290 12 T C -0.150 174.555 174.700 0.009 0.000 0.985 12 T CA -0.672 61.433 62.100 0.008 0.000 0.955 12 T CB 0.408 69.263 68.868 -0.022 0.000 0.930 12 T HN 0.231 nan 8.240 nan 0.000 0.451 13 I N 3.328 123.926 120.570 0.046 0.000 2.377 13 I HA 0.318 4.479 4.170 -0.016 0.000 0.293 13 I C 0.816 176.999 176.117 0.110 0.000 0.987 13 I CA -0.633 60.701 61.300 0.056 0.000 1.185 13 I CB 1.374 39.405 38.000 0.052 0.000 1.341 13 I HN 0.515 nan 8.210 nan 0.000 0.455 14 T N 7.019 121.642 114.554 0.114 0.000 2.882 14 T HA 0.613 4.953 4.350 -0.016 0.000 0.287 14 T C -0.443 174.331 174.700 0.123 0.000 0.992 14 T CA -0.332 61.891 62.100 0.206 0.000 1.076 14 T CB 1.355 70.347 68.868 0.207 0.000 0.961 14 T HN 0.363 nan 8.240 nan 0.000 0.490 15 L N 3.178 124.463 121.223 0.103 0.000 2.482 15 L HA 0.451 4.781 4.340 -0.016 0.000 0.263 15 L C -0.565 176.314 176.870 0.015 0.000 0.957 15 L CA -0.684 54.183 54.840 0.044 0.000 0.836 15 L CB 2.002 44.078 42.059 0.029 0.000 1.324 15 L HN 0.759 nan 8.230 nan 0.000 0.406 16 E N 4.230 124.435 120.200 0.009 0.000 2.289 16 E HA 0.576 4.916 4.350 -0.016 0.000 0.278 16 E C -0.783 175.806 176.600 -0.019 0.000 1.032 16 E CA -0.701 55.694 56.400 -0.008 0.000 0.854 16 E CB 1.493 31.192 29.700 -0.001 0.000 1.046 16 E HN 0.524 nan 8.360 nan 0.000 0.409 17 V N -0.327 119.566 119.914 -0.035 0.000 3.130 17 V HA 0.567 4.677 4.120 -0.016 0.000 0.310 17 V C -0.813 175.258 176.094 -0.039 0.000 1.158 17 V CA -1.143 61.135 62.300 -0.037 0.000 1.029 17 V CB 2.068 33.860 31.823 -0.052 0.000 1.057 17 V HN 0.724 nan 8.190 nan 0.000 0.436 18 E N 1.698 121.878 120.200 -0.033 0.000 2.235 18 E HA 0.471 4.811 4.350 -0.016 0.000 0.265 18 E C -2.264 174.315 176.600 -0.035 0.000 0.940 18 E CA -2.073 54.308 56.400 -0.032 0.000 0.819 18 E CB 2.102 31.788 29.700 -0.023 0.000 1.206 18 E HN 0.469 nan 8.360 nan 0.000 0.409 19 P HA -0.182 nan 4.420 nan 0.000 0.217 19 P C 1.232 178.517 177.300 -0.025 0.000 1.148 19 P CA 1.650 64.729 63.100 -0.035 0.000 0.828 19 P CB 0.226 31.906 31.700 -0.033 0.000 0.783 20 S N -2.414 113.273 115.700 -0.021 0.000 2.515 20 S HA -0.046 4.414 4.470 -0.016 0.000 0.231 20 S C 0.665 175.258 174.600 -0.011 0.000 0.987 20 S CA 0.215 58.406 58.200 -0.016 0.000 0.936 20 S CB -0.967 62.224 63.200 -0.014 0.000 0.766 20 S HN 0.049 nan 8.310 nan 0.000 0.528 21 D N 3.803 124.196 120.400 -0.013 0.000 2.458 21 D HA 0.170 4.801 4.640 -0.016 0.000 0.243 21 D C 0.594 176.895 176.300 0.001 0.000 1.146 21 D CA 0.561 54.556 54.000 -0.009 0.000 0.877 21 D CB 1.141 41.932 40.800 -0.015 0.000 1.176 21 D HN 0.507 nan 8.370 nan 0.000 0.461 22 T N -0.434 114.123 114.554 0.006 0.000 2.898 22 T HA 0.101 4.442 4.350 -0.016 0.000 0.301 22 T C 1.817 176.526 174.700 0.016 0.000 1.049 22 T CA -0.914 61.197 62.100 0.019 0.000 1.095 22 T CB 0.818 69.695 68.868 0.016 0.000 0.976 22 T HN 0.094 nan 8.240 nan 0.000 0.539 23 I N 0.999 121.587 120.570 0.030 0.000 2.194 23 I HA -0.158 4.002 4.170 -0.016 0.000 0.246 23 I C 2.554 178.670 176.117 -0.001 0.000 1.093 23 I CA 1.519 62.824 61.300 0.008 0.000 1.355 23 I CB -1.559 36.447 38.000 0.010 0.000 1.046 23 I HN 0.952 nan 8.210 nan 0.000 0.413 24 E N 0.945 121.149 120.200 0.007 0.000 2.097 24 E HA -0.274 4.066 4.350 -0.016 0.000 0.196 24 E C 1.909 178.509 176.600 0.001 0.000 1.000 24 E CA 1.721 58.123 56.400 0.004 0.000 0.804 24 E CB 0.060 29.764 29.700 0.007 0.000 0.740 24 E HN 0.434 nan 8.360 nan 0.000 0.454 25 N N -0.236 118.465 118.700 0.001 0.000 2.216 25 N HA -0.100 4.631 4.740 -0.016 0.000 0.183 25 N C 1.815 177.323 175.510 -0.004 0.000 1.017 25 N CA 0.937 53.987 53.050 -0.001 0.000 0.861 25 N CB -0.163 38.324 38.487 -0.001 0.000 0.986 25 N HN 0.049 nan 8.380 nan 0.000 0.428 26 V N 1.797 121.707 119.914 -0.008 0.000 2.295 26 V HA -0.224 3.886 4.120 -0.016 0.000 0.246 26 V C 2.134 178.224 176.094 -0.007 0.000 1.049 26 V CA 1.511 63.804 62.300 -0.011 0.000 1.024 26 V CB -0.367 31.442 31.823 -0.023 0.000 0.648 26 V HN 0.319 nan 8.190 nan 0.000 0.447 27 K N 0.343 120.738 120.400 -0.008 0.000 2.063 27 K HA -0.182 4.128 4.320 -0.016 0.000 0.208 27 K C 2.313 178.914 176.600 0.001 0.000 1.048 27 K CA 1.621 57.905 56.287 -0.004 0.000 0.928 27 K CB -0.469 32.027 32.500 -0.006 0.000 0.713 27 K HN 0.485 nan 8.250 nan 0.000 0.442 28 A N 1.963 124.784 122.820 0.001 0.000 1.902 28 A HA -0.183 4.127 4.320 -0.016 0.000 0.217 28 A C 1.918 179.504 177.584 0.004 0.000 1.181 28 A CA 1.466 53.505 52.037 0.003 0.000 0.623 28 A CB -0.266 18.735 19.000 0.002 0.000 0.818 28 A HN 0.198 nan 8.150 nan 0.000 0.443 29 K N -0.446 119.956 120.400 0.003 0.000 2.057 29 K HA -0.071 4.239 4.320 -0.016 0.000 0.207 29 K C 1.789 178.395 176.600 0.009 0.000 1.049 29 K CA 1.217 57.508 56.287 0.005 0.000 0.931 29 K CB -0.316 32.186 32.500 0.004 0.000 0.714 29 K HN 0.372 nan 8.250 nan 0.000 0.440 30 I N 1.500 122.076 120.570 0.011 0.000 2.163 30 I HA -0.267 3.894 4.170 -0.016 0.000 0.243 30 I C 2.497 178.623 176.117 0.015 0.000 1.085 30 I CA 1.591 62.901 61.300 0.017 0.000 1.347 30 I CB -0.961 37.051 38.000 0.020 0.000 1.044 30 I HN 0.232 nan 8.210 nan 0.000 0.408 31 Q N 0.805 120.612 119.800 0.012 0.000 2.119 31 Q HA -0.195 4.135 4.340 -0.016 0.000 0.201 31 Q C 1.825 177.830 176.000 0.009 0.000 0.972 31 Q CA 1.613 57.423 55.803 0.010 0.000 0.847 31 Q CB 0.015 28.758 28.738 0.008 0.000 0.903 31 Q HN 0.372 nan 8.270 nan 0.000 0.433 32 D N -0.176 120.229 120.400 0.008 0.000 2.097 32 D HA -0.160 4.470 4.640 -0.016 0.000 0.195 32 D C 1.662 177.967 176.300 0.009 0.000 0.989 32 D CA 0.980 54.985 54.000 0.008 0.000 0.827 32 D CB -0.024 40.780 40.800 0.007 0.000 0.966 32 D HN 0.143 nan 8.370 nan 0.000 0.456 33 K N 0.568 120.975 120.400 0.011 0.000 2.020 33 K HA -0.202 4.108 4.320 -0.016 0.000 0.212 33 K C 2.046 178.654 176.600 0.012 0.000 1.050 33 K CA 1.488 57.782 56.287 0.013 0.000 0.929 33 K CB -0.335 32.176 32.500 0.018 0.000 0.714 33 K HN 0.482 nan 8.250 nan 0.000 0.443 34 E N -0.297 119.911 120.200 0.013 0.000 2.285 34 E HA -0.016 4.324 4.350 -0.016 0.000 0.194 34 E C 0.635 177.241 176.600 0.009 0.000 0.997 34 E CA 0.634 57.041 56.400 0.012 0.000 0.845 34 E CB -0.232 29.476 29.700 0.014 0.000 0.782 34 E HN 0.226 nan 8.360 nan 0.000 0.491 35 G N 1.048 109.853 108.800 0.008 0.000 2.354 35 G HA2 -0.139 3.812 3.960 -0.016 0.000 0.278 35 G HA3 -0.139 3.812 3.960 -0.016 0.000 0.278 35 G C 0.781 175.684 174.900 0.006 0.000 0.953 35 G CA 0.342 45.446 45.100 0.007 0.000 1.346 35 G HN 1.086 nan 8.290 nan 0.000 0.467 36 G N -0.908 107.896 108.800 0.006 0.000 2.366 36 G HA2 0.237 4.187 3.960 -0.016 0.000 0.299 36 G HA3 0.237 4.187 3.960 -0.016 0.000 0.299 36 G C 1.032 175.935 174.900 0.005 0.000 1.020 36 G CA 1.038 46.141 45.100 0.005 0.000 1.026 36 G HN 2.152 nan 8.290 nan 0.000 0.512 37 G N -2.122 106.682 108.800 0.005 0.000 2.489 37 G HA2 0.735 4.685 3.960 -0.016 0.000 0.327 37 G HA3 0.735 4.685 3.960 -0.016 0.000 0.327 37 G C 0.988 175.891 174.900 0.005 0.000 1.189 37 G CA 0.345 45.448 45.100 0.004 0.000 0.962 37 G HN 1.882 nan 8.290 nan 0.000 0.486 38 G N -1.376 107.426 108.800 0.004 0.000 2.182 38 G HA2 0.280 4.230 3.960 -0.016 0.000 0.248 38 G HA3 0.280 4.230 3.960 -0.016 0.000 0.248 38 G C 1.288 176.190 174.900 0.004 0.000 1.042 38 G CA 0.995 46.097 45.100 0.004 0.000 0.775 38 G HN 2.600 nan 8.290 nan 0.000 0.501 39 G N -1.583 107.219 108.800 0.003 0.000 2.195 39 G HA2 0.158 4.109 3.960 -0.016 0.000 0.246 39 G HA3 0.158 4.109 3.960 -0.016 0.000 0.246 39 G C 1.650 176.552 174.900 0.004 0.000 0.984 39 G CA 1.011 46.113 45.100 0.003 0.000 0.633 39 G HN 2.146 nan 8.290 nan 0.000 0.525 40 G N 1.129 109.932 108.800 0.004 0.000 2.720 40 G HA2 0.383 4.333 3.960 -0.016 0.000 0.262 40 G HA3 0.383 4.333 3.960 -0.016 0.000 0.262 40 G C 1.451 176.354 174.900 0.004 0.000 0.705 40 G CA 0.994 46.097 45.100 0.005 0.000 2.018 40 G HN 1.339 nan 8.290 nan 0.000 0.570 41 G N 1.039 109.841 108.800 0.004 0.000 2.552 41 G HA2 0.077 4.027 3.960 -0.016 0.000 0.216 41 G HA3 0.077 4.027 3.960 -0.016 0.000 0.216 41 G C 1.273 176.175 174.900 0.003 0.000 1.240 41 G CA 1.023 46.125 45.100 0.003 0.000 0.796 41 G HN 0.929 nan 8.290 nan 0.000 0.568 42 G N -0.640 108.162 108.800 0.004 0.000 4.238 42 G HA2 0.537 4.487 3.960 -0.016 0.000 0.292 42 G HA3 0.537 4.487 3.960 -0.016 0.000 0.292 42 G C 0.874 175.777 174.900 0.005 0.000 1.036 42 G CA 0.577 45.679 45.100 0.004 0.000 0.812 42 G HN 1.053 nan 8.290 nan 0.000 0.489 43 G N 0.964 109.767 108.800 0.005 0.000 2.522 43 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.436 43 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.436 43 G C 0.136 175.040 174.900 0.006 0.000 1.353 43 G CA 0.224 45.328 45.100 0.006 0.000 0.917 43 G HN 0.450 nan 8.290 nan 0.000 0.527 44 I N 2.373 122.947 120.570 0.007 0.000 2.331 44 I HA 0.287 4.447 4.170 -0.016 0.000 0.292 44 I C -1.826 174.294 176.117 0.006 0.000 0.998 44 I CA -2.179 59.125 61.300 0.007 0.000 1.267 44 I CB 0.865 38.870 38.000 0.008 0.000 1.386 44 I HN 0.169 nan 8.210 nan 0.000 0.476 45 P HA 0.083 nan 4.420 nan 0.000 0.264 45 P C -1.995 175.308 177.300 0.004 0.000 1.183 45 P CA -0.949 62.153 63.100 0.004 0.000 0.763 45 P CB -0.067 31.635 31.700 0.004 0.000 0.807 46 P HA -0.161 nan 4.420 nan 0.000 0.222 46 P C 0.985 178.286 177.300 0.001 0.000 1.147 46 P CA 1.289 64.391 63.100 0.002 0.000 0.790 46 P CB -0.168 31.533 31.700 0.002 0.000 0.780 47 D N -0.036 120.365 120.400 0.002 0.000 2.350 47 D HA -0.171 4.459 4.640 -0.016 0.000 0.216 47 D C 1.053 177.354 176.300 0.001 0.000 0.968 47 D CA 0.767 54.768 54.000 0.001 0.000 0.894 47 D CB -0.520 40.282 40.800 0.002 0.000 0.909 47 D HN 0.278 nan 8.370 nan 0.000 0.520 48 Q N 0.089 119.890 119.800 0.002 0.000 2.201 48 Q HA 0.183 4.513 4.340 -0.016 0.000 0.217 48 Q C 0.030 176.031 176.000 0.002 0.000 0.860 48 Q CA -0.022 55.783 55.803 0.002 0.000 0.984 48 Q CB 0.698 29.438 28.738 0.004 0.000 1.095 48 Q HN 0.413 nan 8.270 nan 0.000 0.477 49 Q N 0.277 120.077 119.800 -0.001 0.000 2.433 49 Q HA 0.547 4.877 4.340 -0.016 0.000 0.279 49 Q C -0.656 175.336 176.000 -0.014 0.000 1.105 49 Q CA -0.965 54.836 55.803 -0.004 0.000 0.815 49 Q CB 2.053 30.790 28.738 -0.001 0.000 1.403 49 Q HN -0.038 nan 8.270 nan 0.000 0.435 50 R N 0.876 121.361 120.500 -0.025 0.000 2.744 50 R HA 0.525 4.855 4.340 -0.016 0.000 0.279 50 R C -1.397 174.855 176.300 -0.079 0.000 0.977 50 R CA -1.065 55.007 56.100 -0.047 0.000 0.906 50 R CB 1.444 31.715 30.300 -0.048 0.000 1.197 50 R HN 0.472 nan 8.270 nan 0.000 0.463 51 L N 3.180 124.344 121.223 -0.097 0.000 2.282 51 L HA 0.469 4.799 4.340 -0.016 0.000 0.288 51 L C -0.805 175.952 176.870 -0.189 0.000 1.033 51 L CA -0.370 54.393 54.840 -0.128 0.000 0.807 51 L CB 0.868 42.869 42.059 -0.097 0.000 1.209 51 L HN 0.397 nan 8.230 nan 0.000 0.423 52 I N 5.647 126.042 120.570 -0.291 0.000 2.404 52 I HA 0.316 4.476 4.170 -0.016 0.000 0.293 52 I C -0.772 175.263 176.117 -0.138 0.000 0.992 52 I CA -0.499 60.608 61.300 -0.322 0.000 1.149 52 I CB 1.178 38.769 38.000 -0.683 0.000 1.315 52 I HN 0.495 nan 8.210 nan 0.000 0.446 53 F N 6.058 125.878 119.950 -0.218 0.000 2.460 53 F HA 0.671 5.193 4.527 -0.009 0.000 0.341 53 F C 0.706 176.469 175.800 -0.060 0.000 1.130 53 F CA -0.839 57.087 58.000 -0.124 0.000 0.962 53 F CB 1.413 40.318 39.000 -0.160 0.000 1.171 53 F HN 0.741 nan 8.300 nan 0.000 0.436 54 A N 4.077 126.591 122.820 -0.509 0.000 2.791 54 A HA 0.135 4.446 4.320 -0.016 0.000 0.292 54 A C 1.673 179.080 177.584 -0.295 0.000 1.487 54 A CA 1.410 53.106 52.037 -0.567 0.000 0.760 54 A CB -2.175 16.162 19.000 -1.105 0.000 1.031 54 A HN 2.716 nan 8.150 nan 0.000 0.503 55 G N -1.725 106.992 108.800 -0.137 0.000 2.179 55 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.260 55 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.260 55 G C 0.099 174.955 174.900 -0.074 0.000 0.977 55 G CA 1.432 46.491 45.100 -0.068 0.000 0.641 55 G HN 1.662 nan 8.290 nan 0.000 0.533 56 K N 0.714 121.047 120.400 -0.111 0.000 2.206 56 K HA 0.505 4.815 4.320 -0.016 0.000 0.264 56 K C 0.274 176.810 176.600 -0.107 0.000 0.967 56 K CA -0.679 55.562 56.287 -0.078 0.000 0.844 56 K CB 0.786 33.258 32.500 -0.046 0.000 1.099 56 K HN 0.195 nan 8.250 nan 0.000 0.441 57 Q N 5.147 124.898 119.800 -0.083 0.000 2.281 57 Q HA 0.111 4.442 4.340 -0.016 0.000 0.267 57 Q C -0.726 175.199 176.000 -0.124 0.000 1.053 57 Q CA -0.206 55.538 55.803 -0.099 0.000 0.905 57 Q CB 0.485 29.191 28.738 -0.053 0.000 1.195 57 Q HN 0.559 nan 8.270 nan 0.000 0.398 58 L N 3.653 124.747 121.223 -0.216 0.000 2.395 58 L HA 0.247 4.577 4.340 -0.016 0.000 0.269 58 L C 0.240 177.068 176.870 -0.071 0.000 1.133 58 L CA -0.246 54.394 54.840 -0.333 0.000 0.812 58 L CB 0.821 42.593 42.059 -0.478 0.000 1.125 58 L HN 0.603 nan 8.230 nan 0.000 0.452 59 E N 1.432 121.690 120.200 0.097 0.000 2.259 59 E HA 0.001 4.341 4.350 -0.016 0.000 0.281 59 E C -0.125 176.527 176.600 0.087 0.000 1.037 59 E CA -0.559 55.907 56.400 0.109 0.000 0.854 59 E CB 1.238 31.031 29.700 0.156 0.000 1.051 59 E HN 0.476 nan 8.360 nan 0.000 0.409 60 D N 2.979 123.404 120.400 0.041 0.000 2.149 60 D HA -0.152 4.479 4.640 -0.016 0.000 0.194 60 D C 1.776 178.100 176.300 0.039 0.000 1.001 60 D CA 1.396 55.412 54.000 0.028 0.000 0.849 60 D CB -0.103 40.707 40.800 0.015 0.000 0.939 60 D HN 0.695 nan 8.370 nan 0.000 0.449 61 G N -0.496 108.331 108.800 0.045 0.000 2.813 61 G HA2 -0.049 3.901 3.960 -0.016 0.000 0.209 61 G HA3 -0.049 3.901 3.960 -0.016 0.000 0.209 61 G C 0.849 175.775 174.900 0.044 0.000 1.150 61 G CA -0.149 44.973 45.100 0.036 0.000 0.785 61 G HN 0.128 nan 8.290 nan 0.000 0.535 62 R N -0.033 120.515 120.500 0.080 0.000 2.553 62 R HA 0.500 4.830 4.340 -0.016 0.000 0.263 62 R C 0.272 176.629 176.300 0.095 0.000 1.066 62 R CA -0.205 55.943 56.100 0.079 0.000 1.135 62 R CB 0.735 31.103 30.300 0.113 0.000 1.148 62 R HN 0.198 nan 8.270 nan 0.000 0.558 63 T N -1.996 112.588 114.554 0.051 0.000 2.943 63 T HA 0.258 4.598 4.350 -0.016 0.000 0.284 63 T C 1.592 176.350 174.700 0.097 0.000 1.015 63 T CA -0.871 61.257 62.100 0.047 0.000 1.042 63 T CB 0.795 69.663 68.868 0.001 0.000 1.055 63 T HN 0.431 nan 8.240 nan 0.000 0.500 64 L N 1.356 122.618 121.223 0.065 0.000 2.081 64 L HA -0.161 4.170 4.340 -0.016 0.000 0.212 64 L C 3.167 180.058 176.870 0.034 0.000 1.080 64 L CA 1.832 56.704 54.840 0.054 0.000 0.754 64 L CB -0.935 41.100 42.059 -0.039 0.000 0.893 64 L HN 0.971 nan 8.230 nan 0.000 0.433 65 S N -0.922 114.772 115.700 -0.011 0.000 2.387 65 S HA -0.237 4.223 4.470 -0.016 0.000 0.230 65 S C 1.560 176.118 174.600 -0.069 0.000 1.035 65 S CA 1.518 59.696 58.200 -0.037 0.000 1.014 65 S CB -0.488 62.688 63.200 -0.041 0.000 0.836 65 S HN 0.391 nan 8.310 nan 0.000 0.466 66 D N 0.553 120.871 120.400 -0.137 0.000 2.218 66 D HA -0.029 4.601 4.640 -0.016 0.000 0.204 66 D C 0.803 176.840 176.300 -0.439 0.000 0.976 66 D CA 1.023 54.830 54.000 -0.322 0.000 0.853 66 D CB -0.240 40.258 40.800 -0.505 0.000 0.939 66 D HN 0.645 nan 8.370 nan 0.000 0.481 67 Y N -0.342 119.953 120.300 -0.009 0.000 2.467 67 Y HA 0.183 4.720 4.550 -0.022 0.000 0.250 67 Y C 0.139 176.059 175.900 0.035 0.000 1.155 67 Y CA -0.405 57.716 58.100 0.036 0.000 1.249 67 Y CB -0.431 38.056 38.460 0.046 0.000 1.146 67 Y HN -0.173 nan 8.280 nan 0.000 0.524 68 N N 0.690 119.435 118.700 0.075 0.000 2.725 68 N HA -0.221 4.509 4.740 -0.016 0.000 0.251 68 N C -0.977 174.532 175.510 -0.001 0.000 1.031 68 N CA 0.286 53.361 53.050 0.042 0.000 0.720 68 N CB -1.331 37.199 38.487 0.072 0.000 0.930 68 N HN 0.294 nan 8.380 nan 0.000 0.543 69 I N 1.122 121.606 120.570 -0.143 0.000 2.436 69 I HA 0.005 4.165 4.170 -0.016 0.000 0.289 69 I C 0.992 176.985 176.117 -0.207 0.000 1.083 69 I CA 0.040 61.110 61.300 -0.383 0.000 1.372 69 I CB 0.454 38.094 38.000 -0.600 0.000 1.408 69 I HN 0.160 nan 8.210 nan 0.000 0.516 70 Q N 6.181 125.890 119.800 -0.152 0.000 2.199 70 Q HA 0.268 4.598 4.340 -0.016 0.000 0.232 70 Q C -0.144 175.775 176.000 -0.135 0.000 0.969 70 Q CA -0.948 54.797 55.803 -0.096 0.000 0.925 70 Q CB 1.280 30.000 28.738 -0.031 0.000 1.198 70 Q HN 0.524 nan 8.270 nan 0.000 0.494 71 K N 0.092 120.423 120.400 -0.115 0.000 2.485 71 K HA -0.044 4.266 4.320 -0.016 0.000 0.277 71 K C -0.441 176.032 176.600 -0.211 0.000 0.990 71 K CA 0.204 56.398 56.287 -0.154 0.000 0.994 71 K CB 0.345 32.785 32.500 -0.100 0.000 0.906 71 K HN 0.597 nan 8.250 nan 0.000 0.488 72 E N -0.299 119.657 120.200 -0.407 0.000 2.637 72 E HA -0.184 4.156 4.350 -0.016 0.000 0.265 72 E C -0.983 175.335 176.600 -0.469 0.000 1.073 72 E CA 0.548 56.524 56.400 -0.706 0.000 0.778 72 E CB -1.494 28.050 29.700 -0.260 0.000 1.362 72 E HN 0.668 nan 8.360 nan 0.000 0.413 73 S N 0.332 115.827 115.700 -0.342 0.000 2.610 73 S HA 0.382 4.842 4.470 -0.016 0.000 0.273 73 S C 0.267 174.840 174.600 -0.044 0.000 1.274 73 S CA -0.465 57.690 58.200 -0.075 0.000 1.023 73 S CB 1.742 64.922 63.200 -0.033 0.000 0.962 73 S HN 0.137 nan 8.310 nan 0.000 0.523 74 T N 3.147 117.803 114.554 0.170 0.000 2.771 74 T HA 0.583 4.923 4.350 -0.016 0.000 0.281 74 T C -0.614 174.233 174.700 0.245 0.000 0.982 74 T CA -0.385 61.862 62.100 0.246 0.000 0.978 74 T CB 0.379 69.415 68.868 0.281 0.000 0.930 74 T HN 0.201 nan 8.240 nan 0.000 0.447 75 L N 2.887 124.235 121.223 0.207 0.000 2.286 75 L HA 0.703 5.034 4.340 -0.016 0.000 0.265 75 L C -0.124 176.876 176.870 0.217 0.000 1.012 75 L CA -0.866 54.090 54.840 0.194 0.000 0.818 75 L CB 1.628 43.735 42.059 0.080 0.000 1.337 75 L HN 0.859 nan 8.230 nan 0.000 0.438 76 H N -1.497 117.610 119.070 0.063 0.000 2.930 76 H HA 0.745 5.291 4.556 -0.017 0.000 0.371 76 H C -1.637 173.705 175.328 0.023 0.000 1.169 76 H CA -0.932 55.141 56.048 0.040 0.000 1.157 76 H CB 0.923 30.705 29.762 0.034 0.000 1.789 76 H HN 0.353 nan 8.280 nan 0.000 0.547 77 L N 3.110 124.391 121.223 0.096 0.000 2.307 77 L HA 0.585 4.916 4.340 -0.016 0.000 0.282 77 L C -0.191 176.725 176.870 0.076 0.000 1.051 77 L CA -1.137 53.719 54.840 0.027 0.000 0.804 77 L CB 1.606 43.686 42.059 0.035 0.000 1.197 77 L HN 0.695 nan 8.230 nan 0.000 0.431 78 V N 1.058 120.983 119.914 0.019 0.000 3.074 78 V HA 0.564 4.674 4.120 -0.016 0.000 0.314 78 V C -0.695 175.411 176.094 0.020 0.000 1.117 78 V CA -1.130 61.197 62.300 0.045 0.000 1.014 78 V CB 2.091 33.938 31.823 0.040 0.000 1.057 78 V HN 0.520 nan 8.190 nan 0.000 0.438 79 L N 2.481 123.719 121.223 0.025 0.000 2.305 79 L HA 0.733 5.064 4.340 -0.016 0.000 0.281 79 L C 0.030 176.906 176.870 0.009 0.000 1.085 79 L CA 0.050 54.899 54.840 0.015 0.000 0.813 79 L CB 0.811 42.880 42.059 0.017 0.000 1.157 79 L HN 0.914 nan 8.230 nan 0.000 0.436 80 R N 4.584 125.086 120.500 0.005 0.000 2.607 80 R HA 0.485 4.815 4.340 -0.016 0.000 0.278 80 R C -1.281 175.022 176.300 0.004 0.000 1.637 80 R CA -0.233 55.869 56.100 0.003 0.000 1.325 80 R CB 0.237 30.537 30.300 -0.001 0.000 1.211 80 R HN 0.728 nan 8.270 nan 0.000 0.565 81 L N 0.000 121.226 121.223 0.005 0.000 0.000 81 L HA 0.000 4.330 4.340 -0.016 0.000 0.000 81 L CA 0.000 54.843 54.840 0.005 0.000 0.000 81 L CB 0.000 42.062 42.059 0.005 0.000 0.000 81 L HN 0.000 nan 8.230 nan 0.000 0.000