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 1hx5_1_B DATA FIRST_RESID 5 DATA SEQUENCE IKPLEDKILV QAXXXXXTTA SGLVIPXXXX XXPQEGTVVA VGPGRWDEDG DATA SEQUENCE EKRIPLDVAE GDTVIYSKYG GTEIKYNGEE YLILSARDVL AVV 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.027 176.117 -0.150 0.000 1.063 5 I CA 0.000 61.183 61.300 -0.195 0.000 1.566 5 I CB 0.000 37.846 38.000 -0.257 0.000 1.214 6 K N 6.385 126.721 120.400 -0.106 0.000 2.367 6 K HA 0.547 4.867 4.320 -0.001 0.000 0.263 6 K C -2.591 173.969 176.600 -0.066 0.000 1.000 6 K CA -1.673 54.565 56.287 -0.081 0.000 0.891 6 K CB 1.379 33.843 32.500 -0.061 0.000 1.117 6 K HN 0.109 nan 8.250 nan 0.000 0.443 7 P HA -0.012 nan 4.420 nan 0.000 0.264 7 P C -0.671 176.607 177.300 -0.038 0.000 1.193 7 P CA -0.351 62.718 63.100 -0.052 0.000 0.763 7 P CB 0.396 32.063 31.700 -0.056 0.000 0.810 8 L N 3.078 124.286 121.223 -0.025 0.000 2.436 8 L HA 0.120 4.460 4.340 -0.001 0.000 0.265 8 L C 0.706 177.570 176.870 -0.011 0.000 1.168 8 L CA -0.312 54.522 54.840 -0.010 0.000 0.815 8 L CB -0.319 41.742 42.059 0.003 0.000 1.109 8 L HN 0.541 nan 8.230 nan 0.000 0.462 9 E N 1.010 121.208 120.200 -0.005 0.000 3.556 9 E HA -0.260 4.090 4.350 -0.001 0.000 0.291 9 E C 0.142 176.728 176.600 -0.024 0.000 0.761 9 E CA 0.865 57.252 56.400 -0.021 0.000 1.045 9 E CB -0.343 29.363 29.700 0.011 0.000 0.825 9 E HN 0.668 nan 8.360 nan 0.000 0.541 10 D N 1.222 121.596 120.400 -0.042 0.000 1.931 10 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 10 D C -0.653 175.630 176.300 -0.028 0.000 1.305 10 D CA 1.750 55.730 54.000 -0.033 0.000 1.398 10 D CB -0.654 40.136 40.800 -0.016 0.000 1.389 10 D HN 0.461 nan 8.370 nan 0.000 0.614 11 K N 1.144 121.528 120.400 -0.027 0.000 2.168 11 K HA 0.607 4.927 4.320 -0.001 0.000 0.258 11 K C 0.817 177.391 176.600 -0.043 0.000 1.010 11 K CA -0.331 55.937 56.287 -0.031 0.000 0.929 11 K CB 0.786 33.268 32.500 -0.029 0.000 0.998 11 K HN 0.631 nan 8.250 nan 0.000 0.479 12 I N -1.380 119.158 120.570 -0.053 0.000 2.686 12 I HA 0.355 4.525 4.170 -0.001 0.000 0.295 12 I C -1.351 174.720 176.117 -0.076 0.000 1.114 12 I CA -1.350 59.912 61.300 -0.063 0.000 1.038 12 I CB 1.868 39.831 38.000 -0.062 0.000 1.238 12 I HN 0.304 nan 8.210 nan 0.000 0.420 13 L N 7.229 128.409 121.223 -0.073 0.000 2.260 13 L HA 0.582 4.921 4.340 -0.001 0.000 0.289 13 L C -0.885 175.963 176.870 -0.038 0.000 1.057 13 L CA -0.126 54.673 54.840 -0.068 0.000 0.811 13 L CB 1.259 43.251 42.059 -0.112 0.000 1.184 13 L HN 0.552 nan 8.230 nan 0.000 0.429 14 V N 4.857 124.753 119.914 -0.030 0.000 2.581 14 V HA 0.385 4.505 4.120 -0.001 0.000 0.303 14 V C -0.171 176.012 176.094 0.147 0.000 1.041 14 V CA -0.684 61.601 62.300 -0.025 0.000 0.907 14 V CB 1.722 33.374 31.823 -0.284 0.000 0.994 14 V HN 0.772 nan 8.190 nan 0.000 0.442 15 Q N 2.814 122.721 119.800 0.179 0.000 2.322 15 Q HA 0.637 4.976 4.340 -0.001 0.000 0.256 15 Q C 0.080 176.102 176.000 0.036 0.000 0.960 15 Q CA -0.400 55.477 55.803 0.123 0.000 0.934 15 Q CB 1.339 30.173 28.738 0.159 0.000 1.200 15 Q HN 0.949 nan 8.270 nan 0.000 0.435 23 T N 1.412 115.952 114.554 -0.023 0.000 2.887 23 T HA 0.610 4.960 4.350 -0.001 0.000 0.288 23 T C 1.401 176.093 174.700 -0.015 0.000 1.021 23 T CA -0.033 62.053 62.100 -0.023 0.000 1.000 23 T CB 1.633 70.484 68.868 -0.029 0.000 1.034 23 T HN 0.788 nan 8.240 nan 0.000 0.467 24 A N 1.672 124.485 122.820 -0.011 0.000 2.186 24 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 24 A C 2.283 179.866 177.584 -0.003 0.000 1.159 24 A CA 1.825 53.859 52.037 -0.006 0.000 0.680 24 A CB -0.534 18.464 19.000 -0.003 0.000 0.787 24 A HN 0.647 nan 8.150 nan 0.000 0.467 25 S N -2.044 113.654 115.700 -0.003 0.000 2.439 25 S HA 0.328 4.798 4.470 -0.001 0.000 0.224 25 S C 1.296 175.895 174.600 -0.003 0.000 1.029 25 S CA 1.406 59.605 58.200 -0.001 0.000 0.946 25 S CB -0.026 63.174 63.200 -0.000 0.000 0.797 25 S HN 1.677 nan 8.310 nan 0.000 0.504 26 G N 0.445 109.241 108.800 -0.006 0.000 2.147 26 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.128 26 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.128 26 G C -0.409 174.486 174.900 -0.008 0.000 1.026 26 G CA -0.268 44.828 45.100 -0.006 0.000 0.693 26 G HN 0.405 nan 8.290 nan 0.000 0.499 27 L N 0.420 121.636 121.223 -0.012 0.000 2.354 27 L HA 0.770 5.110 4.340 -0.001 0.000 0.269 27 L C 0.073 176.931 176.870 -0.020 0.000 1.005 27 L CA -1.501 53.330 54.840 -0.015 0.000 0.819 27 L CB 2.414 44.462 42.059 -0.017 0.000 1.311 27 L HN -0.087 nan 8.230 nan 0.000 0.423 28 V N 3.780 123.683 119.914 -0.019 0.000 2.370 28 V HA 0.385 4.505 4.120 -0.001 0.000 0.283 28 V C 0.079 176.157 176.094 -0.027 0.000 1.023 28 V CA -0.257 62.030 62.300 -0.022 0.000 0.857 28 V CB 1.576 33.389 31.823 -0.017 0.000 0.985 28 V HN 0.482 nan 8.190 nan 0.000 0.443 29 I N 6.383 126.932 120.570 -0.035 0.000 2.412 29 I HA 0.331 4.501 4.170 -0.001 0.000 0.279 29 I C -1.435 174.660 176.117 -0.038 0.000 1.063 29 I CA -1.260 60.015 61.300 -0.041 0.000 1.193 29 I CB 1.207 39.169 38.000 -0.063 0.000 1.370 29 I HN 0.546 nan 8.210 nan 0.000 0.479 38 Q N 0.932 120.428 119.800 -0.506 0.000 2.240 38 Q HA 0.576 4.915 4.340 -0.001 0.000 0.260 38 Q C -0.695 174.915 176.000 -0.650 0.000 1.018 38 Q CA -0.744 54.763 55.803 -0.495 0.000 0.898 38 Q CB 2.400 30.873 28.738 -0.442 0.000 1.301 38 Q HN 0.534 nan 8.270 nan 0.000 0.469 39 E N -0.796 119.226 120.200 -0.298 0.000 2.281 39 E HA 0.733 5.082 4.350 -0.001 0.000 0.262 39 E C -1.101 175.564 176.600 0.108 0.000 0.933 39 E CA -0.704 55.636 56.400 -0.100 0.000 0.809 39 E CB 1.805 31.479 29.700 -0.043 0.000 1.242 39 E HN 0.740 nan 8.360 nan 0.000 0.418 40 G N 0.324 109.255 108.800 0.219 0.000 2.430 40 G HA2 0.285 4.244 3.960 -0.001 0.000 0.300 40 G HA3 0.285 4.244 3.960 -0.001 0.000 0.300 40 G C -1.427 173.565 174.900 0.152 0.000 1.330 40 G CA -0.626 44.607 45.100 0.221 0.000 0.813 40 G HN 0.402 nan 8.290 nan 0.000 0.487 41 T N 0.684 115.302 114.554 0.107 0.000 2.779 41 T HA 0.482 4.831 4.350 -0.001 0.000 0.280 41 T C 0.165 174.902 174.700 0.063 0.000 0.987 41 T CA -0.249 61.897 62.100 0.077 0.000 0.966 41 T CB 1.514 70.423 68.868 0.069 0.000 0.933 41 T HN 0.544 nan 8.240 nan 0.000 0.442 42 V N 5.162 125.100 119.914 0.039 0.000 2.425 42 V HA 0.033 4.152 4.120 -0.001 0.000 0.276 42 V C 1.263 177.369 176.094 0.021 0.000 1.017 42 V CA 0.300 62.608 62.300 0.013 0.000 1.062 42 V CB 0.623 32.447 31.823 0.001 0.000 0.997 42 V HN 0.823 nan 8.190 nan 0.000 0.476 43 V N 4.262 124.189 119.914 0.023 0.000 3.307 43 V HA 0.404 4.523 4.120 -0.001 0.000 0.253 43 V C 0.845 176.918 176.094 -0.035 0.000 1.149 43 V CA 1.304 63.612 62.300 0.013 0.000 1.112 43 V CB 0.368 32.212 31.823 0.036 0.000 0.777 43 V HN 0.942 nan 8.190 nan 0.000 0.464 44 A N -1.022 121.769 122.820 -0.049 0.000 2.604 44 A HA 0.761 5.081 4.320 -0.001 0.000 0.295 44 A C -1.568 175.983 177.584 -0.055 0.000 1.067 44 A CA -0.343 51.657 52.037 -0.063 0.000 0.683 44 A CB 2.081 21.024 19.000 -0.094 0.000 1.281 44 A HN -0.088 nan 8.150 nan 0.000 0.407 45 V N 0.113 119.995 119.914 -0.052 0.000 3.049 45 V HA 0.787 4.906 4.120 -0.001 0.000 0.309 45 V C 0.716 176.779 176.094 -0.052 0.000 1.148 45 V CA 0.145 62.415 62.300 -0.049 0.000 0.990 45 V CB 2.430 34.228 31.823 -0.042 0.000 1.039 45 V HN 1.578 nan 8.190 nan 0.000 0.430 46 G N 2.161 110.930 108.800 -0.053 0.000 2.613 46 G HA2 0.575 4.534 3.960 -0.001 0.000 0.303 46 G HA3 0.575 4.534 3.960 -0.001 0.000 0.303 46 G C -2.077 172.782 174.900 -0.069 0.000 1.312 46 G CA -1.061 44.007 45.100 -0.055 0.000 1.036 46 G HN 0.551 nan 8.290 nan 0.000 0.513 47 P HA 0.160 nan 4.420 nan 0.000 0.215 47 P C 0.825 178.021 177.300 -0.173 0.000 1.157 47 P CA 1.866 64.889 63.100 -0.129 0.000 0.863 47 P CB 0.020 31.640 31.700 -0.133 0.000 0.787 48 G N -1.569 107.137 108.800 -0.156 0.000 2.392 48 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.677 48 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.677 48 G C -1.338 173.451 174.900 -0.185 0.000 1.334 48 G CA -1.114 43.892 45.100 -0.156 0.000 0.961 48 G HN 0.097 nan 8.290 nan 0.000 0.616 49 R N -0.534 119.896 120.500 -0.117 0.000 2.442 49 R HA 0.341 4.681 4.340 -0.001 0.000 0.291 49 R C 0.021 176.258 176.300 -0.106 0.000 1.069 49 R CA -0.185 55.881 56.100 -0.056 0.000 1.022 49 R CB 0.656 30.958 30.300 0.002 0.000 0.976 49 R HN 0.510 nan 8.270 nan 0.000 0.443 50 W N 1.196 122.493 121.300 -0.005 0.000 2.148 50 W HA 0.027 4.687 4.660 -0.000 0.000 0.347 50 W C 1.173 177.690 176.519 -0.003 0.000 1.288 50 W CA 0.665 58.007 57.345 -0.004 0.000 1.252 50 W CB 0.179 29.637 29.460 -0.005 0.000 1.156 50 W HN 0.690 nan 8.180 nan 0.000 0.580 51 D N 1.353 121.929 120.400 0.293 0.000 2.362 51 D HA -0.023 4.617 4.640 -0.001 0.000 0.238 51 D C 0.966 177.369 176.300 0.171 0.000 1.212 51 D CA -0.151 53.950 54.000 0.169 0.000 0.902 51 D CB 0.520 41.408 40.800 0.146 0.000 1.180 51 D HN 0.578 nan 8.370 nan 0.000 0.445 52 E N -0.519 119.742 120.200 0.101 0.000 2.268 52 E HA -0.049 4.301 4.350 -0.001 0.000 0.195 52 E C 2.211 178.846 176.600 0.058 0.000 0.995 52 E CA 1.369 57.812 56.400 0.073 0.000 0.836 52 E CB -0.671 29.057 29.700 0.045 0.000 0.763 52 E HN 0.794 nan 8.360 nan 0.000 0.491 53 D N -0.743 119.698 120.400 0.068 0.000 2.323 53 D HA 0.114 4.754 4.640 -0.001 0.000 0.209 53 D C 1.619 177.942 176.300 0.040 0.000 0.973 53 D CA 1.177 55.205 54.000 0.045 0.000 0.874 53 D CB -0.332 40.496 40.800 0.048 0.000 0.930 53 D HN 0.220 nan 8.370 nan 0.000 0.521 54 G N 0.520 109.383 108.800 0.105 0.000 2.179 54 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.260 54 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.260 54 G C 1.145 176.142 174.900 0.163 0.000 0.977 54 G CA 1.384 46.504 45.100 0.033 0.000 0.641 54 G HN 0.796 nan 8.290 nan 0.000 0.533 55 E N 0.692 121.022 120.200 0.216 0.000 2.038 55 E HA -0.051 4.298 4.350 -0.001 0.000 0.195 55 E C 1.231 178.084 176.600 0.422 0.000 1.000 55 E CA 1.384 57.919 56.400 0.224 0.000 0.803 55 E CB -0.245 29.533 29.700 0.130 0.000 0.750 55 E HN 0.777 nan 8.360 nan 0.000 0.448 56 K N -0.457 120.179 120.400 0.392 0.000 2.522 56 K HA 0.530 4.850 4.320 -0.001 0.000 0.275 56 K C -1.053 175.435 176.600 -0.187 0.000 1.006 56 K CA -1.087 55.276 56.287 0.127 0.000 0.890 56 K CB 1.727 34.244 32.500 0.028 0.000 1.475 56 K HN -0.149 nan 8.250 nan 0.000 0.441 57 R N 0.710 120.860 120.500 -0.584 0.000 2.486 57 R HA 0.447 4.787 4.340 -0.001 0.000 0.286 57 R C -0.302 175.825 176.300 -0.288 0.000 0.999 57 R CA -0.742 54.983 56.100 -0.625 0.000 0.993 57 R CB 0.928 30.734 30.300 -0.824 0.000 1.084 57 R HN 0.473 nan 8.270 nan 0.000 0.487 58 I N 3.710 124.161 120.570 -0.199 0.000 2.371 58 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 58 I C -1.965 174.081 176.117 -0.118 0.000 1.028 58 I CA -2.168 59.062 61.300 -0.116 0.000 1.345 58 I CB 1.036 38.993 38.000 -0.072 0.000 1.407 58 I HN 0.248 nan 8.210 nan 0.000 0.501 59 P HA 0.300 nan 4.420 nan 0.000 0.277 59 P C -0.723 176.541 177.300 -0.060 0.000 1.240 59 P CA -0.417 62.632 63.100 -0.084 0.000 0.798 59 P CB 0.659 32.316 31.700 -0.071 0.000 0.979 60 L N 1.857 123.047 121.223 -0.055 0.000 2.399 60 L HA 0.287 4.627 4.340 -0.001 0.000 0.266 60 L C 0.763 177.616 176.870 -0.029 0.000 1.114 60 L CA -0.319 54.498 54.840 -0.039 0.000 0.804 60 L CB 0.495 42.531 42.059 -0.039 0.000 1.146 60 L HN 0.298 nan 8.230 nan 0.000 0.451 61 D N 1.515 121.904 120.400 -0.018 0.000 2.460 61 D HA 0.135 4.775 4.640 -0.001 0.000 0.229 61 D C -0.098 176.199 176.300 -0.006 0.000 1.170 61 D CA 0.330 54.323 54.000 -0.012 0.000 0.827 61 D CB 0.472 41.268 40.800 -0.006 0.000 0.973 61 D HN 0.262 nan 8.370 nan 0.000 0.496 62 V N -2.718 117.190 119.914 -0.009 0.000 2.823 62 V HA 0.954 5.074 4.120 -0.001 0.000 0.312 62 V C -0.580 175.507 176.094 -0.012 0.000 1.072 62 V CA -1.039 61.258 62.300 -0.005 0.000 0.937 62 V CB 2.039 33.862 31.823 -0.001 0.000 1.013 62 V HN 0.013 nan 8.190 nan 0.000 0.430 63 A N 2.431 125.247 122.820 -0.008 0.000 2.530 63 A HA 0.793 5.113 4.320 -0.001 0.000 0.288 63 A C -0.326 177.254 177.584 -0.006 0.000 1.172 63 A CA -0.975 51.055 52.037 -0.011 0.000 0.733 63 A CB 1.148 20.142 19.000 -0.010 0.000 1.320 63 A HN 0.967 nan 8.150 nan 0.000 0.419 64 E N -0.276 119.919 120.200 -0.008 0.000 2.437 64 E HA 0.336 4.685 4.350 -0.001 0.000 0.263 64 E C 1.057 177.661 176.600 0.007 0.000 1.030 64 E CA 0.925 57.324 56.400 -0.002 0.000 0.934 64 E CB 0.223 29.920 29.700 -0.006 0.000 0.943 64 E HN 1.642 nan 8.360 nan 0.000 0.444 65 G N 2.388 111.197 108.800 0.016 0.000 2.284 65 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.247 65 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.247 65 G C -0.014 174.900 174.900 0.023 0.000 1.012 65 G CA 0.152 45.265 45.100 0.021 0.000 0.618 65 G HN 0.611 nan 8.290 nan 0.000 0.521 66 D N 1.463 121.875 120.400 0.020 0.000 2.450 66 D HA 0.398 5.038 4.640 -0.001 0.000 0.247 66 D C 0.637 176.959 176.300 0.038 0.000 1.162 66 D CA 1.158 55.173 54.000 0.025 0.000 0.879 66 D CB 1.207 42.019 40.800 0.021 0.000 1.163 66 D HN 0.204 nan 8.370 nan 0.000 0.472 67 T N 1.677 116.255 114.554 0.040 0.000 2.743 67 T HA 0.455 4.805 4.350 -0.001 0.000 0.293 67 T C -0.196 174.543 174.700 0.066 0.000 0.945 67 T CA -0.703 61.430 62.100 0.054 0.000 1.030 67 T CB 0.163 69.057 68.868 0.043 0.000 0.912 67 T HN 0.187 nan 8.240 nan 0.000 0.483 68 V N 3.836 123.812 119.914 0.105 0.000 2.960 68 V HA 0.740 4.860 4.120 -0.001 0.000 0.315 68 V C -0.479 175.731 176.094 0.193 0.000 1.087 68 V CA -1.220 61.160 62.300 0.134 0.000 0.982 68 V CB 1.735 33.646 31.823 0.146 0.000 1.039 68 V HN 0.847 nan 8.190 nan 0.000 0.437 69 I N 3.937 124.590 120.570 0.139 0.000 2.377 69 I HA 0.679 4.849 4.170 -0.001 0.000 0.293 69 I C -0.494 175.704 176.117 0.135 0.000 0.987 69 I CA -0.470 60.853 61.300 0.039 0.000 1.185 69 I CB 1.417 39.412 38.000 -0.008 0.000 1.341 69 I HN 0.948 nan 8.210 nan 0.000 0.455 70 Y N 3.135 123.446 120.300 0.019 0.000 2.728 70 Y HA 0.766 5.315 4.550 -0.001 0.000 0.330 70 Y C -0.512 175.406 175.900 0.029 0.000 1.234 70 Y CA -1.275 56.842 58.100 0.029 0.000 1.070 70 Y CB 0.865 39.342 38.460 0.028 0.000 1.300 70 Y HN 0.466 nan 8.280 nan 0.000 0.467 71 S N -0.526 115.334 115.700 0.266 0.000 2.607 71 S HA 0.496 4.966 4.470 -0.001 0.000 0.303 71 S C -0.523 174.230 174.600 0.255 0.000 1.086 71 S CA -1.070 57.216 58.200 0.144 0.000 0.995 71 S CB 2.045 65.398 63.200 0.256 0.000 1.084 71 S HN 0.739 nan 8.310 nan 0.000 0.507 72 K N -0.013 120.416 120.400 0.049 0.000 2.404 72 K HA 0.152 4.472 4.320 -0.001 0.000 0.194 72 K C -0.747 175.863 176.600 0.016 0.000 1.023 72 K CA -0.063 56.266 56.287 0.070 0.000 1.094 72 K CB -0.259 32.237 32.500 -0.007 0.000 0.841 72 K HN 0.563 nan 8.250 nan 0.000 0.523 73 Y N 1.361 121.707 120.300 0.076 0.000 2.712 73 Y HA -0.046 4.504 4.550 -0.001 0.000 0.333 73 Y C 1.766 177.692 175.900 0.044 0.000 1.225 73 Y CA 1.104 59.233 58.100 0.050 0.000 1.499 73 Y CB 0.291 38.775 38.460 0.040 0.000 1.288 73 Y HN 0.402 nan 8.280 nan 0.000 0.575 74 G N 2.017 110.936 108.800 0.197 0.000 2.186 74 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.266 74 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.266 74 G C 0.621 175.569 174.900 0.081 0.000 0.982 74 G CA 0.123 45.293 45.100 0.117 0.000 0.670 74 G HN 1.164 nan 8.290 nan 0.000 0.533 75 G N -1.245 107.602 108.800 0.079 0.000 2.606 75 G HA2 0.528 4.488 3.960 -0.001 0.000 0.252 75 G HA3 0.528 4.488 3.960 -0.001 0.000 0.252 75 G C -0.051 174.873 174.900 0.039 0.000 1.206 75 G CA 0.666 45.796 45.100 0.050 0.000 0.861 75 G HN 0.690 nan 8.290 nan 0.000 0.561 76 T N 0.859 115.430 114.554 0.029 0.000 3.009 76 T HA 0.248 4.598 4.350 -0.001 0.000 0.346 76 T C -0.106 174.616 174.700 0.036 0.000 1.092 76 T CA -0.431 61.687 62.100 0.029 0.000 1.080 76 T CB 1.037 69.918 68.868 0.022 0.000 1.037 76 T HN 0.653 nan 8.240 nan 0.000 0.487 77 E N 3.973 124.198 120.200 0.041 0.000 2.360 77 E HA 0.423 4.772 4.350 -0.001 0.000 0.269 77 E C -0.401 176.237 176.600 0.063 0.000 1.022 77 E CA -0.448 55.984 56.400 0.053 0.000 0.887 77 E CB 0.521 30.246 29.700 0.042 0.000 0.990 77 E HN 0.739 nan 8.360 nan 0.000 0.426 78 I N 0.521 121.150 120.570 0.097 0.000 2.656 78 I HA 0.489 4.658 4.170 -0.001 0.000 0.292 78 I C -1.431 174.785 176.117 0.165 0.000 1.144 78 I CA -1.053 60.315 61.300 0.113 0.000 1.038 78 I CB 2.040 40.102 38.000 0.102 0.000 1.244 78 I HN 0.263 nan 8.210 nan 0.000 0.420 79 K N 4.722 125.210 120.400 0.146 0.000 2.182 79 K HA 0.531 4.851 4.320 -0.001 0.000 0.262 79 K C -1.759 174.995 176.600 0.256 0.000 0.957 79 K CA -0.805 55.572 56.287 0.149 0.000 0.842 79 K CB 2.019 34.559 32.500 0.067 0.000 1.099 79 K HN 0.626 nan 8.250 nan 0.000 0.438 80 Y N 2.142 122.528 120.300 0.144 0.000 2.307 80 Y HA 0.148 4.697 4.550 -0.001 0.000 0.323 80 Y C -1.008 174.967 175.900 0.125 0.000 1.100 80 Y CA -0.960 57.229 58.100 0.148 0.000 1.140 80 Y CB 0.692 39.277 38.460 0.208 0.000 1.159 80 Y HN 0.901 nan 8.280 nan 0.000 0.436 81 N N 4.464 122.848 118.700 -0.527 0.000 2.725 81 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 81 N C 0.943 176.336 175.510 -0.195 0.000 1.031 81 N CA 1.113 53.903 53.050 -0.434 0.000 0.720 81 N CB -0.912 37.185 38.487 -0.651 0.000 0.930 81 N HN 1.353 nan 8.380 nan 0.000 0.543 82 G N -1.610 107.120 108.800 -0.116 0.000 2.253 82 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.251 82 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.251 82 G C -0.063 174.786 174.900 -0.085 0.000 0.998 82 G CA 0.514 45.566 45.100 -0.080 0.000 0.621 82 G HN 0.395 nan 8.290 nan 0.000 0.524 83 E N 0.918 121.059 120.200 -0.098 0.000 2.266 83 E HA 0.508 4.858 4.350 -0.001 0.000 0.277 83 E C -0.149 176.262 176.600 -0.315 0.000 1.018 83 E CA -0.492 55.771 56.400 -0.229 0.000 0.840 83 E CB 1.433 30.964 29.700 -0.282 0.000 1.082 83 E HN 0.521 nan 8.360 nan 0.000 0.395 84 E N 2.693 122.662 120.200 -0.384 0.000 2.133 84 E HA 0.252 4.601 4.350 -0.001 0.000 0.274 84 E C -1.083 175.255 176.600 -0.438 0.000 0.930 84 E CA -0.347 55.889 56.400 -0.273 0.000 0.770 84 E CB 0.627 30.253 29.700 -0.125 0.000 1.104 84 E HN 0.386 nan 8.360 nan 0.000 0.403 85 Y N 2.720 123.045 120.300 0.042 0.000 2.549 85 Y HA 0.525 5.075 4.550 -0.001 0.000 0.339 85 Y C -0.096 175.806 175.900 0.003 0.000 1.053 85 Y CA -1.006 57.107 58.100 0.021 0.000 1.105 85 Y CB 1.701 40.176 38.460 0.024 0.000 1.258 85 Y HN 0.349 nan 8.280 nan 0.000 0.478 86 L N 2.981 124.302 121.223 0.164 0.000 2.438 86 L HA 0.499 4.839 4.340 -0.001 0.000 0.270 86 L C -1.249 175.622 176.870 0.001 0.000 0.972 86 L CA -0.498 54.372 54.840 0.049 0.000 0.831 86 L CB 1.928 43.981 42.059 -0.010 0.000 1.273 86 L HN 0.515 nan 8.230 nan 0.000 0.405 87 I N 5.444 126.013 120.570 -0.002 0.000 2.297 87 I HA 0.359 4.529 4.170 -0.001 0.000 0.291 87 I C -0.542 175.554 176.117 -0.034 0.000 1.033 87 I CA -0.456 60.827 61.300 -0.027 0.000 1.253 87 I CB 0.803 38.793 38.000 -0.017 0.000 1.396 87 I HN 0.376 nan 8.210 nan 0.000 0.476 88 L N 3.300 124.483 121.223 -0.065 0.000 2.371 88 L HA 0.681 5.021 4.340 -0.001 0.000 0.262 88 L C 0.072 176.921 176.870 -0.036 0.000 1.006 88 L CA -0.762 54.050 54.840 -0.047 0.000 0.818 88 L CB 1.777 43.787 42.059 -0.082 0.000 1.354 88 L HN 0.415 nan 8.230 nan 0.000 0.415 89 S N 1.031 116.729 115.700 -0.004 0.000 2.562 89 S HA 0.421 4.890 4.470 -0.001 0.000 0.281 89 S C 1.405 176.006 174.600 0.002 0.000 1.333 89 S CA 0.114 58.315 58.200 0.001 0.000 1.052 89 S CB 1.293 64.504 63.200 0.017 0.000 0.884 89 S HN 0.992 nan 8.310 nan 0.000 0.506 90 A N 5.164 127.982 122.820 -0.005 0.000 1.986 90 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 90 A C 2.199 179.793 177.584 0.017 0.000 1.171 90 A CA 1.605 53.641 52.037 -0.002 0.000 0.640 90 A CB -0.621 18.373 19.000 -0.010 0.000 0.811 90 A HN 0.971 nan 8.150 nan 0.000 0.451 91 R N -0.250 120.262 120.500 0.020 0.000 2.249 91 R HA -0.121 4.219 4.340 -0.001 0.000 0.230 91 R C 0.831 177.162 176.300 0.052 0.000 1.121 91 R CA 1.276 57.393 56.100 0.029 0.000 0.997 91 R CB -0.239 30.075 30.300 0.023 0.000 0.867 91 R HN 0.562 nan 8.270 nan 0.000 0.465 92 D N -0.150 120.292 120.400 0.069 0.000 2.305 92 D HA -0.013 4.627 4.640 -0.001 0.000 0.206 92 D C 0.135 176.524 176.300 0.149 0.000 0.974 92 D CA 0.555 54.628 54.000 0.121 0.000 0.871 92 D CB 0.386 41.267 40.800 0.135 0.000 0.947 92 D HN -0.049 nan 8.370 nan 0.000 0.516 93 V N 2.743 122.721 119.914 0.107 0.000 2.408 93 V HA 0.072 4.192 4.120 -0.001 0.000 0.267 93 V C 1.598 177.749 176.094 0.096 0.000 1.047 93 V CA -0.042 62.334 62.300 0.127 0.000 0.937 93 V CB 1.207 33.073 31.823 0.071 0.000 0.999 93 V HN -0.001 nan 8.190 nan 0.000 0.472 94 L N 3.872 125.158 121.223 0.106 0.000 2.202 94 L HA 0.468 4.808 4.340 -0.001 0.000 0.205 94 L C 1.000 177.900 176.870 0.051 0.000 1.083 94 L CA 1.074 55.955 54.840 0.068 0.000 0.790 94 L CB -0.205 41.890 42.059 0.060 0.000 0.942 94 L HN 0.744 nan 8.230 nan 0.000 0.452 95 A N -0.424 122.430 122.820 0.056 0.000 2.564 95 A HA 0.649 4.969 4.320 -0.001 0.000 0.291 95 A C -1.340 176.273 177.584 0.047 0.000 1.102 95 A CA -0.390 51.671 52.037 0.041 0.000 0.660 95 A CB 1.341 20.358 19.000 0.028 0.000 1.283 95 A HN -0.118 nan 8.150 nan 0.000 0.430 96 V N -0.971 118.963 119.914 0.035 0.000 2.769 96 V HA 0.911 5.031 4.120 -0.001 0.000 0.312 96 V C 0.145 176.255 176.094 0.026 0.000 1.061 96 V CA -0.352 61.970 62.300 0.035 0.000 0.931 96 V CB 0.770 32.610 31.823 0.028 0.000 1.010 96 V HN 1.749 nan 8.190 nan 0.000 0.433 97 V N 0.000 119.930 119.914 0.026 0.000 2.409 97 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 97 V CA 0.000 62.311 62.300 0.018 0.000 1.235 97 V CB 0.000 31.832 31.823 0.015 0.000 1.184 97 V HN 0.000 nan 8.190 nan 0.000 0.556