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 3knk_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.756 174.700 0.093 0.000 1.109 3 T CA 0.000 62.119 62.100 0.032 0.000 1.349 3 T CB 0.000 68.875 68.868 0.011 0.000 0.612 4 A N 1.977 124.900 122.820 0.171 0.000 3.137 4 A HA 0.159 4.479 4.320 0.000 0.000 0.192 4 A C -0.254 177.466 177.584 0.226 0.000 1.546 4 A CA -0.222 51.947 52.037 0.220 0.000 1.366 4 A CB -0.520 18.694 19.000 0.356 0.000 1.113 4 A HN 0.549 nan 8.150 nan 0.000 0.391 5 Y N 2.687 122.981 120.300 -0.009 0.000 2.496 5 Y HA 0.259 4.809 4.550 0.000 0.000 0.313 5 Y C 1.028 176.924 175.900 -0.005 0.000 1.184 5 Y CA -0.035 58.062 58.100 -0.005 0.000 1.275 5 Y CB -0.288 38.168 38.460 -0.006 0.000 1.103 5 Y HN 0.362 nan 8.280 nan 0.000 0.513 6 D N -1.321 119.158 120.400 0.132 0.000 2.379 6 D HA -0.012 4.628 4.640 0.000 0.000 0.218 6 D C 2.143 178.474 176.300 0.051 0.000 1.006 6 D CA 0.646 54.682 54.000 0.060 0.000 0.893 6 D CB 0.229 41.031 40.800 0.004 0.000 1.019 6 D HN 0.221 nan 8.370 nan 0.000 0.503 7 V N 2.273 122.218 119.914 0.052 0.000 2.237 7 V HA -0.152 3.968 4.120 0.000 0.000 0.245 7 V C 1.584 177.721 176.094 0.070 0.000 1.046 7 V CA 0.970 63.318 62.300 0.080 0.000 1.007 7 V CB -0.595 31.249 31.823 0.036 0.000 0.638 7 V HN 0.144 nan 8.190 nan 0.000 0.445 8 I N 1.317 121.878 120.570 -0.014 0.000 2.389 8 I HA 0.123 4.293 4.170 0.000 0.000 0.295 8 I C 0.854 176.992 176.117 0.035 0.000 1.117 8 I CA 0.304 61.558 61.300 -0.076 0.000 1.317 8 I CB 0.207 38.038 38.000 -0.282 0.000 1.431 8 I HN 0.219 nan 8.210 nan 0.000 0.521 9 L N 5.194 126.491 121.223 0.123 0.000 2.269 9 L HA 0.371 4.712 4.340 0.000 0.000 0.200 9 L C 1.088 178.079 176.870 0.202 0.000 1.069 9 L CA 0.580 55.515 54.840 0.159 0.000 0.804 9 L CB -0.032 42.135 42.059 0.179 0.000 0.987 9 L HN 0.792 nan 8.230 nan 0.000 0.468 10 A N -1.097 121.904 122.820 0.301 0.000 2.593 10 A HA 0.827 5.147 4.320 0.000 0.000 0.304 10 A C -2.778 175.080 177.584 0.456 0.000 1.233 10 A CA -0.747 51.504 52.037 0.356 0.000 0.661 10 A CB 0.926 20.148 19.000 0.371 0.000 1.338 10 A HN -0.134 nan 8.150 nan 0.000 0.495 11 P HA 0.513 nan 4.420 nan 0.000 0.297 11 P C 0.874 178.173 177.300 -0.002 0.000 1.287 11 P CA 0.509 63.781 63.100 0.288 0.000 1.085 11 P CB 1.694 33.604 31.700 0.350 0.000 1.558 12 V N -0.682 119.088 119.914 -0.241 0.000 2.327 12 V HA -0.313 3.807 4.120 0.000 0.000 0.237 12 V C 1.248 177.214 176.094 -0.214 0.000 0.976 12 V CA 1.845 63.916 62.300 -0.381 0.000 1.073 12 V CB -2.490 29.176 31.823 -0.262 0.000 0.734 12 V HN 0.625 nan 8.190 nan 0.000 0.519 13 L N 0.647 121.790 121.223 -0.133 0.000 3.243 13 L HA -0.053 4.287 4.340 0.000 0.000 0.628 13 L C -0.212 176.512 176.870 -0.243 0.000 1.323 13 L CA 0.351 55.150 54.840 -0.069 0.000 1.069 13 L CB -1.998 40.141 42.059 0.133 0.000 1.771 13 L HN 1.313 nan 8.230 nan 0.000 0.864 14 S N -2.771 112.528 115.700 -0.668 0.000 2.556 14 S HA 0.373 4.843 4.470 0.000 0.000 0.280 14 S C 0.381 174.468 174.600 -0.856 0.000 1.141 14 S CA -0.399 57.463 58.200 -0.562 0.000 0.883 14 S CB 2.066 65.074 63.200 -0.320 0.000 1.103 14 S HN 0.338 nan 8.310 nan 0.000 0.453 15 E N 2.150 122.088 120.200 -0.437 0.000 2.136 15 E HA -0.296 4.054 4.350 0.000 0.000 0.208 15 E C 1.719 178.148 176.600 -0.285 0.000 1.035 15 E CA 2.311 58.579 56.400 -0.220 0.000 0.838 15 E CB -0.170 29.488 29.700 -0.070 0.000 0.748 15 E HN 0.700 nan 8.360 nan 0.000 0.459 16 K N -0.385 119.839 120.400 -0.294 0.000 2.009 16 K HA -0.172 4.148 4.320 0.000 0.000 0.210 16 K C 2.096 178.482 176.600 -0.356 0.000 1.049 16 K CA 1.550 57.680 56.287 -0.262 0.000 0.929 16 K CB -0.375 31.998 32.500 -0.211 0.000 0.714 16 K HN 0.206 nan 8.250 nan 0.000 0.440 17 A N 0.183 122.711 122.820 -0.486 0.000 1.972 17 A HA -0.148 4.172 4.320 0.000 0.000 0.219 17 A C 1.862 178.936 177.584 -0.851 0.000 1.169 17 A CA 1.246 52.956 52.037 -0.545 0.000 0.635 17 A CB -0.759 17.932 19.000 -0.514 0.000 0.810 17 A HN 0.440 nan 8.150 nan 0.000 0.446 18 Y N -0.176 119.594 120.300 -0.884 0.000 2.114 18 Y HA -0.075 4.475 4.550 0.000 0.000 0.284 18 Y C 2.913 178.240 175.900 -0.956 0.000 1.143 18 Y CA 0.264 57.555 58.100 -1.347 0.000 1.135 18 Y CB -1.306 36.820 38.460 -0.556 0.000 0.980 18 Y HN 0.302 nan 8.280 nan 0.000 0.499 19 A N 0.192 122.820 122.820 -0.320 0.000 2.139 19 A HA -0.124 4.196 4.320 0.000 0.000 0.221 19 A C 2.530 179.992 177.584 -0.203 0.000 1.159 19 A CA 1.599 53.521 52.037 -0.192 0.000 0.662 19 A CB -1.399 17.519 19.000 -0.137 0.000 0.796 19 A HN 0.487 nan 8.150 nan 0.000 0.463 20 G N -1.693 106.911 108.800 -0.326 0.000 2.572 20 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 20 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 20 G C 1.303 176.186 174.900 -0.030 0.000 1.133 20 G CA 0.588 45.570 45.100 -0.196 0.000 0.791 20 G HN 0.592 nan 8.290 nan 0.000 0.538 21 F N 1.278 121.137 119.950 -0.151 0.000 2.163 21 F HA 0.020 4.547 4.527 0.000 0.000 0.297 21 F C 3.117 178.835 175.800 -0.137 0.000 1.094 21 F CA 0.215 58.103 58.000 -0.186 0.000 1.290 21 F CB -0.032 38.909 39.000 -0.098 0.000 1.017 21 F HN 0.226 nan 8.300 nan 0.000 0.483 22 A N -0.099 122.780 122.820 0.099 0.000 1.997 22 A HA -0.196 4.124 4.320 0.000 0.000 0.221 22 A C 0.874 178.462 177.584 0.006 0.000 1.172 22 A CA 1.568 53.627 52.037 0.037 0.000 0.645 22 A CB -0.605 18.399 19.000 0.007 0.000 0.813 22 A HN 0.340 nan 8.150 nan 0.000 0.454 23 E N -2.496 117.696 120.200 -0.013 0.000 2.285 23 E HA 0.525 4.875 4.350 0.000 0.000 0.254 23 E C 0.646 177.203 176.600 -0.071 0.000 1.011 23 E CA 0.108 56.487 56.400 -0.035 0.000 0.873 23 E CB 0.687 30.362 29.700 -0.041 0.000 1.229 23 E HN 0.124 nan 8.360 nan 0.000 0.422 24 G N 1.013 109.770 108.800 -0.071 0.000 3.401 24 G HA2 0.143 4.103 3.960 0.000 0.000 0.251 24 G HA3 0.143 4.103 3.960 0.000 0.000 0.251 24 G C -0.527 174.277 174.900 -0.159 0.000 0.960 24 G CA 0.105 45.141 45.100 -0.107 0.000 1.900 24 G HN 0.066 nan 8.290 nan 0.000 0.645 25 K N 0.749 121.003 120.400 -0.242 0.000 2.545 25 K HA 0.389 4.709 4.320 0.000 0.000 0.252 25 K C -1.440 174.996 176.600 -0.274 0.000 0.948 25 K CA -0.603 55.562 56.287 -0.202 0.000 0.827 25 K CB 1.904 34.337 32.500 -0.113 0.000 1.128 25 K HN 0.274 nan 8.250 nan 0.000 0.429 26 Y N 0.590 120.853 120.300 -0.062 0.000 2.360 26 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 26 Y C 0.658 176.272 175.900 -0.476 0.000 1.039 26 Y CA -0.790 57.159 58.100 -0.251 0.000 1.109 26 Y CB 2.224 40.446 38.460 -0.396 0.000 1.201 26 Y HN 0.441 nan 8.280 nan 0.000 0.458 27 T N 2.177 116.439 114.554 -0.486 0.000 2.824 27 T HA 0.772 5.122 4.350 0.000 0.000 0.282 27 T C -1.227 173.057 174.700 -0.694 0.000 0.993 27 T CA -0.560 61.248 62.100 -0.487 0.000 0.967 27 T CB 0.225 68.870 68.868 -0.372 0.000 0.960 27 T HN 0.350 nan 8.240 nan 0.000 0.441 28 F N 1.448 121.299 119.950 -0.164 0.000 2.577 28 F HA 0.585 5.112 4.527 0.000 0.000 0.318 28 F C -0.447 175.268 175.800 -0.141 0.000 1.065 28 F CA -1.558 56.357 58.000 -0.142 0.000 0.929 28 F CB 1.423 40.400 39.000 -0.040 0.000 1.237 28 F HN 0.583 nan 8.300 nan 0.000 0.468 29 W N 3.245 124.681 121.300 0.226 0.000 2.529 29 W HA 0.496 5.156 4.660 0.000 0.000 0.319 29 W C -0.214 176.381 176.519 0.127 0.000 1.362 29 W CA -0.702 56.718 57.345 0.126 0.000 1.348 29 W CB 0.603 30.124 29.460 0.102 0.000 1.403 29 W HN 0.328 nan 8.180 nan 0.000 0.519 30 V N 1.387 121.496 119.914 0.325 0.000 2.713 30 V HA 0.381 4.501 4.120 0.000 0.000 0.307 30 V C 0.045 176.250 176.094 0.184 0.000 1.052 30 V CA -1.243 61.179 62.300 0.202 0.000 0.967 30 V CB 1.214 33.105 31.823 0.114 0.000 1.019 30 V HN 0.525 nan 8.190 nan 0.000 0.459 31 H N 5.877 125.003 119.070 0.093 0.000 2.964 31 H HA 0.259 4.815 4.556 0.000 0.000 0.328 31 H C -1.572 173.799 175.328 0.073 0.000 1.030 31 H CA -0.689 55.406 56.048 0.077 0.000 1.445 31 H CB 1.080 30.876 29.762 0.058 0.000 1.449 31 H HN 0.544 nan 8.280 nan 0.000 0.581 32 P HA -0.250 nan 4.420 nan 0.000 0.218 32 P C 0.258 177.332 177.300 -0.377 0.000 1.154 32 P CA 1.687 64.572 63.100 -0.358 0.000 0.872 32 P CB 0.300 31.898 31.700 -0.171 0.000 0.790 33 K N -0.743 119.204 120.400 -0.756 0.000 2.446 33 K HA 0.351 4.671 4.320 0.000 0.000 0.203 33 K C 0.699 177.282 176.600 -0.029 0.000 1.027 33 K CA -0.244 55.929 56.287 -0.190 0.000 1.166 33 K CB 0.380 32.900 32.500 0.032 0.000 0.869 33 K HN 0.086 nan 8.250 nan 0.000 0.504 34 A N 1.277 124.069 122.820 -0.047 0.000 2.274 34 A HA 0.342 4.662 4.320 0.000 0.000 0.309 34 A C 0.176 177.782 177.584 0.036 0.000 1.226 34 A CA -0.289 51.795 52.037 0.080 0.000 0.853 34 A CB 0.312 19.411 19.000 0.166 0.000 1.146 34 A HN 0.128 nan 8.150 nan 0.000 0.518 35 T N 2.726 117.307 114.554 0.045 0.000 2.906 35 T HA 0.021 4.371 4.350 0.000 0.000 0.320 35 T C 1.507 176.218 174.700 0.019 0.000 1.088 35 T CA 0.087 62.205 62.100 0.030 0.000 1.120 35 T CB 0.474 69.362 68.868 0.032 0.000 1.000 35 T HN 0.683 nan 8.240 nan 0.000 0.550 36 K N 1.654 122.061 120.400 0.012 0.000 2.009 36 K HA -0.127 4.193 4.320 0.000 0.000 0.210 36 K C 2.551 179.155 176.600 0.006 0.000 1.049 36 K CA 1.613 57.904 56.287 0.006 0.000 0.929 36 K CB -0.625 31.878 32.500 0.005 0.000 0.714 36 K HN 0.578 nan 8.250 nan 0.000 0.440 37 T N 1.368 115.928 114.554 0.009 0.000 2.570 37 T HA -0.239 4.111 4.350 0.000 0.000 0.266 37 T C 1.836 176.540 174.700 0.008 0.000 1.071 37 T CA 1.907 64.012 62.100 0.008 0.000 1.172 37 T CB -0.305 68.570 68.868 0.012 0.000 0.864 37 T HN 0.410 nan 8.240 nan 0.000 0.421 38 E N 0.119 120.328 120.200 0.015 0.000 2.065 38 E HA -0.195 4.155 4.350 0.000 0.000 0.201 38 E C 2.180 178.784 176.600 0.007 0.000 1.016 38 E CA 1.417 57.828 56.400 0.018 0.000 0.818 38 E CB -0.151 29.569 29.700 0.034 0.000 0.749 38 E HN 0.263 nan 8.360 nan 0.000 0.453 39 I N 1.571 122.145 120.570 0.007 0.000 2.065 39 I HA -0.382 3.788 4.170 0.000 0.000 0.236 39 I C 2.498 178.592 176.117 -0.038 0.000 1.028 39 I CA 1.904 63.197 61.300 -0.011 0.000 1.299 39 I CB -1.636 36.362 38.000 -0.003 0.000 1.015 39 I HN 0.268 nan 8.210 nan 0.000 0.396 40 K N 1.095 121.480 120.400 -0.026 0.000 1.984 40 K HA -0.336 3.984 4.320 0.000 0.000 0.232 40 K C 1.800 178.371 176.600 -0.049 0.000 1.016 40 K CA 2.902 59.170 56.287 -0.032 0.000 1.010 40 K CB -0.516 31.976 32.500 -0.013 0.000 0.739 40 K HN 0.455 nan 8.250 nan 0.000 0.450 41 N N 0.077 118.759 118.700 -0.031 0.000 2.064 41 N HA -0.331 4.409 4.740 0.000 0.000 0.200 41 N C 1.893 177.367 175.510 -0.059 0.000 1.028 41 N CA 1.502 54.533 53.050 -0.031 0.000 0.880 41 N CB -0.451 38.029 38.487 -0.013 0.000 1.062 41 N HN 0.480 nan 8.380 nan 0.000 0.454 42 A N 1.349 124.126 122.820 -0.072 0.000 1.870 42 A HA -0.219 4.101 4.320 0.000 0.000 0.219 42 A C 2.534 180.004 177.584 -0.189 0.000 1.224 42 A CA 2.139 54.103 52.037 -0.122 0.000 0.650 42 A CB -1.276 17.654 19.000 -0.116 0.000 0.836 42 A HN 0.164 nan 8.150 nan 0.000 0.454 43 V N -0.097 119.669 119.914 -0.247 0.000 2.222 43 V HA -0.393 3.727 4.120 0.000 0.000 0.252 43 V C 2.361 178.337 176.094 -0.197 0.000 1.060 43 V CA 2.694 64.757 62.300 -0.395 0.000 1.027 43 V CB -1.063 30.554 31.823 -0.344 0.000 0.644 43 V HN 0.706 nan 8.190 nan 0.000 0.448 44 E N 0.127 120.263 120.200 -0.107 0.000 1.998 44 E HA -0.286 4.064 4.350 0.000 0.000 0.221 44 E C 1.958 178.552 176.600 -0.010 0.000 1.018 44 E CA 2.200 58.579 56.400 -0.034 0.000 0.891 44 E CB -0.623 29.062 29.700 -0.024 0.000 0.807 44 E HN 0.763 nan 8.360 nan 0.000 0.523 45 T N -1.722 112.814 114.554 -0.030 0.000 3.398 45 T HA -0.036 4.314 4.350 0.000 0.000 0.268 45 T C 0.709 175.350 174.700 -0.098 0.000 1.216 45 T CA 0.879 62.961 62.100 -0.030 0.000 1.018 45 T CB -0.248 68.614 68.868 -0.010 0.000 0.887 45 T HN 0.304 nan 8.240 nan 0.000 0.586 46 A N -1.011 121.757 122.820 -0.086 0.000 2.664 46 A HA 0.617 4.937 4.320 0.000 0.000 0.222 46 A C 0.893 178.469 177.584 -0.013 0.000 1.320 46 A CA -0.435 51.481 52.037 -0.203 0.000 1.029 46 A CB 0.437 19.204 19.000 -0.389 0.000 1.318 46 A HN 0.467 nan 8.150 nan 0.000 0.589 47 F N -0.377 119.448 119.950 -0.209 0.000 2.915 47 F HA 0.277 4.804 4.527 0.000 0.000 0.347 47 F C 0.043 175.775 175.800 -0.112 0.000 1.104 47 F CA -0.571 57.329 58.000 -0.168 0.000 1.126 47 F CB 0.540 39.416 39.000 -0.207 0.000 1.145 47 F HN -0.023 nan 8.300 nan 0.000 0.541 48 K N 0.919 121.360 120.400 0.068 0.000 3.730 48 K HA -0.129 4.191 4.320 0.000 0.000 0.276 48 K C -0.335 176.290 176.600 0.041 0.000 0.904 48 K CA 0.872 57.178 56.287 0.033 0.000 0.741 48 K CB -1.714 30.791 32.500 0.008 0.000 1.542 48 K HN 0.303 nan 8.250 nan 0.000 0.446 49 V N -3.559 116.382 119.914 0.046 0.000 3.105 49 V HA 0.709 4.829 4.120 0.000 0.000 0.311 49 V C -0.606 175.504 176.094 0.027 0.000 1.287 49 V CA -1.027 61.298 62.300 0.042 0.000 1.066 49 V CB 2.619 34.474 31.823 0.054 0.000 1.105 49 V HN 0.256 nan 8.190 nan 0.000 0.462 50 K N 0.520 120.938 120.400 0.031 0.000 2.397 50 K HA 0.774 5.094 4.320 0.000 0.000 0.253 50 K C -1.760 174.858 176.600 0.030 0.000 0.932 50 K CA -0.557 55.744 56.287 0.023 0.000 0.795 50 K CB 2.241 34.755 32.500 0.022 0.000 1.159 50 K HN 0.795 nan 8.250 nan 0.000 0.424 51 V N 3.054 122.981 119.914 0.021 0.000 2.715 51 V HA 0.347 4.467 4.120 0.000 0.000 0.310 51 V C 0.453 176.558 176.094 0.019 0.000 1.054 51 V CA -0.827 61.490 62.300 0.027 0.000 0.928 51 V CB 1.638 33.475 31.823 0.022 0.000 1.007 51 V HN 0.659 nan 8.190 nan 0.000 0.437 52 V N 0.853 120.779 119.914 0.020 0.000 3.477 52 V HA 0.428 4.548 4.120 0.000 0.000 0.297 52 V C 0.251 176.351 176.094 0.009 0.000 1.433 52 V CA 0.116 62.424 62.300 0.013 0.000 1.052 52 V CB -0.232 31.598 31.823 0.012 0.000 0.895 52 V HN 0.919 nan 8.190 nan 0.000 0.438 53 K N 1.026 121.432 120.400 0.011 0.000 2.578 53 K HA 0.402 4.722 4.320 0.000 0.000 0.263 53 K C -2.274 174.330 176.600 0.006 0.000 0.973 53 K CA -0.143 56.148 56.287 0.006 0.000 0.909 53 K CB 2.753 35.253 32.500 0.001 0.000 1.326 53 K HN -0.036 nan 8.250 nan 0.000 0.440 54 V N 3.578 123.493 119.914 0.003 0.000 2.513 54 V HA 0.474 4.594 4.120 0.000 0.000 0.299 54 V C -0.250 175.840 176.094 -0.008 0.000 1.035 54 V CA -0.793 61.508 62.300 0.002 0.000 0.889 54 V CB 1.691 33.516 31.823 0.003 0.000 0.988 54 V HN 0.731 nan 8.190 nan 0.000 0.440 55 N N 2.197 120.887 118.700 -0.017 0.000 2.531 55 N HA 0.419 5.159 4.740 0.000 0.000 0.268 55 N C -0.070 175.417 175.510 -0.038 0.000 1.023 55 N CA -0.383 52.651 53.050 -0.026 0.000 0.896 55 N CB 2.134 40.601 38.487 -0.033 0.000 1.233 55 N HN 0.851 nan 8.380 nan 0.000 0.512 56 T N 0.220 114.753 114.554 -0.036 0.000 2.833 56 T HA 0.623 4.973 4.350 0.000 0.000 0.312 56 T C -0.130 174.533 174.700 -0.062 0.000 1.085 56 T CA -0.447 61.616 62.100 -0.060 0.000 0.955 56 T CB 0.831 69.659 68.868 -0.066 0.000 1.353 56 T HN 0.356 nan 8.240 nan 0.000 0.544 57 L N -1.717 119.447 121.223 -0.098 0.000 4.591 57 L HA 0.239 4.579 4.340 0.000 0.000 0.235 57 L C -2.015 174.792 176.870 -0.105 0.000 1.046 57 L CA -0.723 54.088 54.840 -0.049 0.000 0.972 57 L CB -0.220 41.826 42.059 -0.022 0.000 1.594 57 L HN 0.923 nan 8.230 nan 0.000 0.384 58 H N 2.827 121.918 119.070 0.035 0.000 2.562 58 H HA 0.650 5.206 4.556 0.000 0.000 0.314 58 H C -0.523 174.846 175.328 0.067 0.000 1.079 58 H CA -0.205 55.872 56.048 0.050 0.000 1.349 58 H CB 2.333 32.111 29.762 0.026 0.000 1.432 58 H HN 0.508 nan 8.280 nan 0.000 0.479 59 V N 5.728 125.760 119.914 0.196 0.000 2.293 59 V HA 0.180 4.300 4.120 0.000 0.000 0.275 59 V C 0.874 177.043 176.094 0.125 0.000 1.021 59 V CA -0.712 61.693 62.300 0.176 0.000 0.815 59 V CB 0.878 32.867 31.823 0.276 0.000 1.025 59 V HN 0.667 nan 8.190 nan 0.000 0.448 60 R N 2.397 122.953 120.500 0.093 0.000 2.973 60 R HA 0.274 4.614 4.340 0.000 0.000 0.277 60 R C 0.825 177.138 176.300 0.023 0.000 1.000 60 R CA 0.924 57.056 56.100 0.052 0.000 1.175 60 R CB 0.309 30.633 30.300 0.039 0.000 1.113 60 R HN 0.892 nan 8.270 nan 0.000 0.495 61 G N 1.197 110.001 108.800 0.007 0.000 2.319 61 G HA2 0.226 4.186 3.960 0.000 0.000 0.308 61 G HA3 0.226 4.186 3.960 0.000 0.000 0.308 61 G C -1.025 173.873 174.900 -0.004 0.000 1.117 61 G CA -0.621 44.473 45.100 -0.010 0.000 0.903 61 G HN 0.437 nan 8.290 nan 0.000 0.436 62 K N 2.822 123.219 120.400 -0.006 0.000 2.315 62 K HA 0.094 4.414 4.320 0.000 0.000 0.291 62 K C 0.235 176.835 176.600 -0.001 0.000 1.074 62 K CA -0.166 56.121 56.287 0.000 0.000 0.936 62 K CB 0.825 33.326 32.500 0.002 0.000 1.049 62 K HN 0.620 nan 8.250 nan 0.000 0.471 63 K N 3.256 123.657 120.400 0.002 0.000 2.412 63 K HA 0.082 4.402 4.320 0.000 0.000 0.284 63 K C -0.288 176.316 176.600 0.007 0.000 1.046 63 K CA 0.072 56.362 56.287 0.004 0.000 0.999 63 K CB 0.748 33.251 32.500 0.006 0.000 0.941 63 K HN 0.311 nan 8.250 nan 0.000 0.474 64 K N 1.717 122.122 120.400 0.009 0.000 2.092 64 K HA 0.490 4.810 4.320 0.000 0.000 0.256 64 K C -0.774 175.839 176.600 0.021 0.000 1.041 64 K CA -1.196 55.098 56.287 0.012 0.000 1.070 64 K CB 1.362 33.867 32.500 0.009 0.000 1.707 64 K HN 0.602 nan 8.250 nan 0.000 0.750 65 R N 0.881 121.398 120.500 0.027 0.000 2.979 65 R HA 0.189 4.529 4.340 0.000 0.000 0.245 65 R C -2.218 174.115 176.300 0.055 0.000 1.104 65 R CA -0.459 55.668 56.100 0.044 0.000 1.056 65 R CB 0.668 30.990 30.300 0.037 0.000 1.265 65 R HN 0.546 nan 8.270 nan 0.000 0.470 66 L N 6.043 127.317 121.223 0.085 0.000 2.277 66 L HA 0.531 4.871 4.340 0.000 0.000 0.284 66 L C 0.846 177.818 176.870 0.169 0.000 1.028 66 L CA 1.057 55.951 54.840 0.091 0.000 0.835 66 L CB 1.038 43.127 42.059 0.050 0.000 1.215 66 L HN 1.043 nan 8.230 nan 0.000 0.425 67 G N 5.036 113.908 108.800 0.120 0.000 4.430 67 G HA2 -0.476 3.485 3.960 0.000 0.000 0.332 67 G HA3 -0.476 3.485 3.960 0.000 0.000 0.332 67 G C 0.720 175.672 174.900 0.088 0.000 1.338 67 G CA 1.013 46.192 45.100 0.130 0.000 1.024 67 G HN 0.950 nan 8.290 nan 0.000 0.750 68 R N -0.829 119.727 120.500 0.093 0.000 2.555 68 R HA 0.412 4.752 4.340 0.000 0.000 0.312 68 R C 0.008 176.165 176.300 -0.238 0.000 0.938 68 R CA 0.142 56.157 56.100 -0.142 0.000 1.112 68 R CB -0.270 29.855 30.300 -0.293 0.000 1.535 68 R HN 0.523 nan 8.270 nan 0.000 0.525 69 Y N 1.550 121.849 120.300 -0.002 0.000 2.595 69 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 69 Y C -0.179 175.719 175.900 -0.003 0.000 1.025 69 Y CA -1.241 56.858 58.100 -0.002 0.000 1.295 69 Y CB 0.569 39.028 38.460 -0.002 0.000 1.147 69 Y HN -0.017 nan 8.280 nan 0.000 0.515 70 L N 3.587 124.860 121.223 0.085 0.000 2.278 70 L HA 0.661 5.001 4.340 0.000 0.000 0.287 70 L C 0.622 177.521 176.870 0.049 0.000 1.072 70 L CA 0.370 55.243 54.840 0.054 0.000 0.819 70 L CB 0.305 42.375 42.059 0.019 0.000 1.176 70 L HN 0.812 nan 8.230 nan 0.000 0.435 71 G N 3.259 112.085 108.800 0.044 0.000 3.135 71 G HA2 0.669 4.629 3.960 0.000 0.000 0.278 71 G HA3 0.669 4.629 3.960 0.000 0.000 0.278 71 G C -1.616 173.294 174.900 0.017 0.000 1.302 71 G CA -0.589 44.529 45.100 0.030 0.000 0.880 71 G HN 0.342 nan 8.290 nan 0.000 0.574 72 K N -0.389 120.017 120.400 0.009 0.000 2.443 72 K HA 0.632 4.952 4.320 0.000 0.000 0.251 72 K C -0.475 176.121 176.600 -0.006 0.000 0.972 72 K CA -0.715 55.573 56.287 0.002 0.000 0.833 72 K CB 2.236 34.737 32.500 0.001 0.000 1.317 72 K HN 0.381 nan 8.250 nan 0.000 0.441 73 R N 1.812 122.303 120.500 -0.014 0.000 2.486 73 R HA 0.400 4.740 4.340 0.000 0.000 0.286 73 R C -2.136 174.143 176.300 -0.035 0.000 0.999 73 R CA -1.980 54.103 56.100 -0.029 0.000 0.993 73 R CB 0.805 31.081 30.300 -0.040 0.000 1.084 73 R HN 0.520 nan 8.270 nan 0.000 0.487 74 P HA -0.098 nan 4.420 nan 0.000 0.264 74 P C -1.174 176.096 177.300 -0.051 0.000 1.179 74 P CA 0.197 63.272 63.100 -0.043 0.000 0.763 74 P CB 0.482 32.151 31.700 -0.051 0.000 0.806 75 D N 3.254 123.642 120.400 -0.020 0.000 2.225 75 D HA 0.328 4.968 4.640 0.000 0.000 0.248 75 D C 0.036 176.345 176.300 0.016 0.000 1.096 75 D CA -0.551 53.452 54.000 0.005 0.000 0.863 75 D CB 1.178 41.998 40.800 0.033 0.000 1.156 75 D HN 0.272 nan 8.370 nan 0.000 0.450 76 R N 0.979 121.488 120.500 0.016 0.000 2.930 76 R HA 0.612 4.952 4.340 0.000 0.000 0.257 76 R C -0.334 176.052 176.300 0.143 0.000 1.107 76 R CA -1.077 55.046 56.100 0.038 0.000 0.999 76 R CB 1.485 31.715 30.300 -0.116 0.000 1.209 76 R HN 0.331 nan 8.270 nan 0.000 0.486 77 K N 0.958 121.443 120.400 0.141 0.000 2.259 77 K HA 0.388 4.708 4.320 0.000 0.000 0.252 77 K C -1.264 175.455 176.600 0.197 0.000 0.936 77 K CA -0.848 55.453 56.287 0.023 0.000 0.810 77 K CB 1.293 33.685 32.500 -0.179 0.000 1.143 77 K HN 0.684 nan 8.250 nan 0.000 0.427 78 K N 1.729 122.163 120.400 0.057 0.000 2.482 78 K HA 0.628 4.948 4.320 0.000 0.000 0.251 78 K C -1.989 174.554 176.600 -0.095 0.000 0.936 78 K CA -0.755 55.497 56.287 -0.058 0.000 0.791 78 K CB 2.101 34.405 32.500 -0.327 0.000 1.213 78 K HN 0.518 nan 8.250 nan 0.000 0.428 79 A N 5.430 128.210 122.820 -0.066 0.000 2.335 79 A HA 0.426 4.746 4.320 0.000 0.000 0.304 79 A C -0.648 176.908 177.584 -0.046 0.000 1.118 79 A CA -1.033 50.979 52.037 -0.042 0.000 0.757 79 A CB 0.896 19.899 19.000 0.004 0.000 1.188 79 A HN 0.822 nan 8.150 nan 0.000 0.460 80 I N 3.845 124.372 120.570 -0.072 0.000 2.315 80 I HA 0.612 4.782 4.170 0.000 0.000 0.291 80 I C -0.779 175.325 176.117 -0.022 0.000 1.006 80 I CA -0.382 60.869 61.300 -0.081 0.000 1.265 80 I CB 1.167 39.099 38.000 -0.113 0.000 1.387 80 I HN 0.466 nan 8.210 nan 0.000 0.475 81 V N 5.001 124.929 119.914 0.024 0.000 2.326 81 V HA 0.452 4.572 4.120 0.000 0.000 0.281 81 V C -0.147 175.992 176.094 0.074 0.000 1.015 81 V CA -0.744 61.592 62.300 0.061 0.000 0.823 81 V CB 0.989 32.875 31.823 0.105 0.000 1.009 81 V HN 0.931 nan 8.190 nan 0.000 0.436 82 Q N 4.469 124.287 119.800 0.031 0.000 2.293 82 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 82 Q C -0.355 175.675 176.000 0.051 0.000 1.002 82 Q CA -0.502 55.314 55.803 0.022 0.000 0.910 82 Q CB 1.549 30.285 28.738 -0.002 0.000 1.185 82 Q HN 0.925 nan 8.270 nan 0.000 0.401 83 V N 1.866 121.830 119.914 0.083 0.000 2.863 83 V HA 0.711 4.831 4.120 0.000 0.000 0.307 83 V C 0.441 176.571 176.094 0.059 0.000 1.061 83 V CA -0.798 61.557 62.300 0.093 0.000 1.024 83 V CB 0.787 32.709 31.823 0.166 0.000 1.049 83 V HN 0.965 nan 8.190 nan 0.000 0.471 84 A N 3.611 126.460 122.820 0.049 0.000 2.561 84 A HA 0.327 4.647 4.320 0.000 0.000 0.234 84 A C -1.623 175.982 177.584 0.035 0.000 1.055 84 A CA -0.597 51.461 52.037 0.035 0.000 0.756 84 A CB -1.035 17.983 19.000 0.030 0.000 0.986 84 A HN 0.906 nan 8.150 nan 0.000 0.505 85 P HA -0.133 nan 4.420 nan 0.000 0.258 85 P C 0.935 178.249 177.300 0.024 0.000 1.136 85 P CA 1.937 65.049 63.100 0.020 0.000 0.761 85 P CB -0.321 31.387 31.700 0.014 0.000 0.724 86 G N 1.657 110.471 108.800 0.024 0.000 2.166 86 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 86 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 86 G C 0.102 175.025 174.900 0.039 0.000 0.986 86 G CA 0.467 45.582 45.100 0.026 0.000 0.683 86 G HN 0.712 nan 8.290 nan 0.000 0.527 87 Q N 0.129 119.962 119.800 0.056 0.000 2.205 87 Q HA 0.687 5.027 4.340 0.000 0.000 0.249 87 Q C 0.364 176.440 176.000 0.127 0.000 0.948 87 Q CA -0.490 55.360 55.803 0.078 0.000 0.895 87 Q CB 0.635 29.421 28.738 0.080 0.000 1.249 87 Q HN 0.579 nan 8.270 nan 0.000 0.458 88 K N 1.148 121.632 120.400 0.140 0.000 2.533 88 K HA 0.487 4.807 4.320 0.000 0.000 0.272 88 K C -1.263 175.429 176.600 0.153 0.000 0.985 88 K CA -0.835 55.586 56.287 0.223 0.000 0.876 88 K CB 1.103 33.691 32.500 0.146 0.000 1.452 88 K HN 0.493 nan 8.250 nan 0.000 0.439 89 I N 3.001 123.663 120.570 0.152 0.000 2.442 89 I HA 0.086 4.256 4.170 0.000 0.000 0.279 89 I C 0.703 176.821 176.117 0.003 0.000 1.081 89 I CA -0.555 60.711 61.300 -0.056 0.000 1.197 89 I CB 1.253 38.942 38.000 -0.519 0.000 1.394 89 I HN 0.677 nan 8.210 nan 0.000 0.488 90 E N 3.172 123.371 120.200 -0.002 0.000 2.253 90 E HA -0.270 4.080 4.350 0.000 0.000 0.202 90 E C 1.945 178.529 176.600 -0.026 0.000 1.014 90 E CA 1.327 57.718 56.400 -0.014 0.000 0.823 90 E CB -0.092 29.592 29.700 -0.027 0.000 0.736 90 E HN 0.782 nan 8.360 nan 0.000 0.478 91 A N 1.526 124.317 122.820 -0.048 0.000 1.873 91 A HA -0.196 4.124 4.320 0.000 0.000 0.211 91 A C 2.360 179.960 177.584 0.027 0.000 1.218 91 A CA 1.612 53.629 52.037 -0.034 0.000 0.659 91 A CB -1.139 17.812 19.000 -0.082 0.000 0.853 91 A HN 0.229 nan 8.150 nan 0.000 0.466 92 L N -0.476 120.800 121.223 0.088 0.000 2.034 92 L HA -0.222 4.118 4.340 0.000 0.000 0.217 92 L C 1.592 178.429 176.870 -0.055 0.000 1.077 92 L CA 1.386 56.271 54.840 0.074 0.000 0.769 92 L CB -1.014 41.101 42.059 0.095 0.000 0.890 92 L HN 0.439 nan 8.230 nan 0.000 0.435 93 E N 0.686 120.820 120.200 -0.111 0.000 3.075 93 E HA -0.105 4.245 4.350 0.000 0.000 0.225 93 E C 0.990 177.557 176.600 -0.054 0.000 1.411 93 E CA 0.682 56.995 56.400 -0.146 0.000 1.289 93 E CB -0.389 29.265 29.700 -0.078 0.000 1.239 93 E HN 0.578 nan 8.360 nan 0.000 0.435 94 G N -1.204 107.584 108.800 -0.020 0.000 2.553 94 G HA2 0.441 4.401 3.960 0.000 0.000 0.190 94 G HA3 0.441 4.401 3.960 0.000 0.000 0.190 94 G C 0.245 175.153 174.900 0.012 0.000 1.217 94 G CA 0.593 45.694 45.100 0.001 0.000 0.654 94 G HN 0.417 nan 8.290 nan 0.000 0.727 95 L N 0.000 121.257 121.223 0.057 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502