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 3ofb_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 L N 3.248 124.462 121.223 -0.015 0.000 2.476 2 L HA 0.614 4.954 4.340 0.000 0.000 0.269 2 L C -0.088 176.755 176.870 -0.045 0.000 0.965 2 L CA -0.246 54.566 54.840 -0.047 0.000 0.845 2 L CB 1.632 43.670 42.059 -0.035 0.000 1.259 2 L HN 0.375 nan 8.230 nan 0.000 0.403 3 S N 1.615 117.276 115.700 -0.064 0.000 2.550 3 S HA -0.004 4.466 4.470 0.000 0.000 0.285 3 S C 1.098 175.679 174.600 -0.031 0.000 1.326 3 S CA 0.371 58.544 58.200 -0.045 0.000 1.037 3 S CB 0.218 63.386 63.200 -0.053 0.000 0.838 3 S HN 0.742 nan 8.310 nan 0.000 0.519 4 T N 1.594 116.136 114.554 -0.020 0.000 2.701 4 T HA -0.108 4.242 4.350 0.000 0.000 0.263 4 T C 1.685 176.379 174.700 -0.010 0.000 1.040 4 T CA 1.488 63.581 62.100 -0.012 0.000 1.147 4 T CB -0.555 68.309 68.868 -0.008 0.000 0.865 4 T HN 0.749 nan 8.240 nan 0.000 0.426 5 E N 0.984 121.177 120.200 -0.012 0.000 2.136 5 E HA -0.254 4.096 4.350 0.000 0.000 0.202 5 E C 2.494 179.089 176.600 -0.009 0.000 1.019 5 E CA 1.344 57.739 56.400 -0.009 0.000 0.819 5 E CB -0.259 29.434 29.700 -0.011 0.000 0.739 5 E HN 0.517 nan 8.360 nan 0.000 0.458 6 A N 0.876 123.684 122.820 -0.020 0.000 1.855 6 A HA -0.195 4.125 4.320 0.000 0.000 0.215 6 A C 2.475 180.054 177.584 -0.007 0.000 1.191 6 A CA 2.435 54.459 52.037 -0.022 0.000 0.613 6 A CB -1.095 17.874 19.000 -0.051 0.000 0.829 6 A HN 0.451 nan 8.150 nan 0.000 0.442 7 T N -1.970 112.578 114.554 -0.009 0.000 2.737 7 T HA 0.027 4.377 4.350 0.000 0.000 0.265 7 T C 2.001 176.709 174.700 0.014 0.000 1.038 7 T CA 1.938 64.039 62.100 0.001 0.000 1.144 7 T CB -0.813 68.053 68.868 -0.003 0.000 0.866 7 T HN 0.686 nan 8.240 nan 0.000 0.434 8 A N 2.442 125.268 122.820 0.010 0.000 1.903 8 A HA -0.214 4.106 4.320 0.000 0.000 0.219 8 A C 2.381 179.979 177.584 0.023 0.000 1.191 8 A CA 2.471 54.516 52.037 0.014 0.000 0.638 8 A CB -0.996 18.009 19.000 0.008 0.000 0.823 8 A HN 0.691 nan 8.150 nan 0.000 0.451 9 K N -0.383 120.031 120.400 0.024 0.000 1.969 9 K HA -0.119 4.201 4.320 0.000 0.000 0.216 9 K C 1.866 178.503 176.600 0.061 0.000 1.048 9 K CA 1.880 58.188 56.287 0.035 0.000 0.948 9 K CB -0.426 32.092 32.500 0.031 0.000 0.726 9 K HN 0.464 nan 8.250 nan 0.000 0.442 10 I N 1.485 122.099 120.570 0.074 0.000 2.502 10 I HA -0.275 3.895 4.170 0.000 0.000 0.258 10 I C 2.229 178.422 176.117 0.126 0.000 1.172 10 I CA 0.766 62.141 61.300 0.125 0.000 1.430 10 I CB -0.210 37.833 38.000 0.071 0.000 1.086 10 I HN 0.106 nan 8.210 nan 0.000 0.440 11 V N 0.949 120.908 119.914 0.075 0.000 2.295 11 V HA -0.294 3.826 4.120 0.000 0.000 0.246 11 V C 2.572 178.711 176.094 0.075 0.000 1.049 11 V CA 2.443 64.783 62.300 0.066 0.000 1.024 11 V CB -0.654 31.193 31.823 0.040 0.000 0.648 11 V HN 0.608 nan 8.190 nan 0.000 0.447 12 S N -0.858 114.879 115.700 0.060 0.000 2.362 12 S HA -0.146 4.324 4.470 0.000 0.000 0.221 12 S C 1.746 176.371 174.600 0.043 0.000 1.032 12 S CA 0.943 59.168 58.200 0.043 0.000 0.973 12 S CB -0.398 62.817 63.200 0.025 0.000 0.849 12 S HN 0.482 nan 8.310 nan 0.000 0.465 13 E N 1.677 121.912 120.200 0.059 0.000 2.054 13 E HA -0.140 4.210 4.350 0.000 0.000 0.225 13 E C 1.246 177.820 176.600 -0.043 0.000 1.048 13 E CA 1.873 58.286 56.400 0.022 0.000 0.899 13 E CB -0.740 29.044 29.700 0.140 0.000 0.801 13 E HN 0.636 nan 8.360 nan 0.000 0.495 14 F N 0.418 120.370 119.950 0.002 0.000 2.769 14 F HA 0.226 4.753 4.527 0.000 0.000 0.304 14 F C 1.144 176.949 175.800 0.008 0.000 1.158 14 F CA 0.340 58.342 58.000 0.004 0.000 1.398 14 F CB -0.319 38.684 39.000 0.005 0.000 1.094 14 F HN -0.043 nan 8.300 nan 0.000 0.553 15 G N 1.130 110.007 108.800 0.128 0.000 2.272 15 G HA2 -0.072 3.888 3.960 0.000 0.000 0.274 15 G HA3 -0.072 3.888 3.960 0.000 0.000 0.274 15 G C 1.318 176.252 174.900 0.056 0.000 1.136 15 G CA -0.297 44.851 45.100 0.081 0.000 1.098 15 G HN 0.100 nan 8.290 nan 0.000 0.425 16 R N 1.642 122.183 120.500 0.067 0.000 2.136 16 R HA -0.119 4.221 4.340 0.000 0.000 0.242 16 R C 0.421 176.739 176.300 0.030 0.000 1.131 16 R CA 1.956 58.087 56.100 0.052 0.000 0.937 16 R CB -0.039 30.294 30.300 0.056 0.000 0.863 16 R HN 0.647 nan 8.270 nan 0.000 0.435 17 D N -2.306 118.111 120.400 0.028 0.000 2.720 17 D HA 0.281 4.921 4.640 0.000 0.000 0.232 17 D C -0.901 175.409 176.300 0.016 0.000 1.173 17 D CA -0.380 53.632 54.000 0.019 0.000 1.082 17 D CB -0.043 40.768 40.800 0.019 0.000 1.235 17 D HN 0.107 nan 8.370 nan 0.000 0.636 18 A N 0.762 123.589 122.820 0.013 0.000 2.655 18 A HA 0.292 4.612 4.320 0.000 0.000 0.297 18 A C 0.194 177.787 177.584 0.015 0.000 1.461 18 A CA 0.268 52.312 52.037 0.011 0.000 1.146 18 A CB -1.462 17.543 19.000 0.008 0.000 1.108 18 A HN 0.612 nan 8.150 nan 0.000 0.550 19 N N 1.388 120.099 118.700 0.018 0.000 2.501 19 N HA -0.176 4.564 4.740 0.000 0.000 0.291 19 N C -1.073 174.450 175.510 0.022 0.000 1.304 19 N CA 1.456 54.519 53.050 0.020 0.000 0.686 19 N CB -0.637 37.859 38.487 0.016 0.000 0.924 19 N HN 0.949 nan 8.380 nan 0.000 0.533 20 D N -0.399 120.018 120.400 0.028 0.000 2.970 20 D HA 0.383 5.023 4.640 0.000 0.000 0.230 20 D C 0.898 177.218 176.300 0.033 0.000 1.276 20 D CA -0.203 53.814 54.000 0.028 0.000 0.910 20 D CB 0.969 41.786 40.800 0.029 0.000 1.590 20 D HN 0.183 nan 8.370 nan 0.000 0.551 21 T N -0.739 113.832 114.554 0.028 0.000 3.035 21 T HA 0.140 4.490 4.350 0.000 0.000 0.259 21 T C 1.905 176.623 174.700 0.029 0.000 1.078 21 T CA 0.687 62.804 62.100 0.027 0.000 1.132 21 T CB -0.193 68.687 68.868 0.019 0.000 0.900 21 T HN 0.493 nan 8.240 nan 0.000 0.480 22 G N 1.581 110.398 108.800 0.029 0.000 2.448 22 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 22 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 22 G C 0.798 175.724 174.900 0.044 0.000 1.135 22 G CA 0.396 45.514 45.100 0.030 0.000 0.784 22 G HN 0.666 nan 8.290 nan 0.000 0.543 23 S N 0.503 116.235 115.700 0.053 0.000 2.810 23 S HA -0.005 4.465 4.470 0.000 0.000 0.329 23 S C 1.825 176.472 174.600 0.077 0.000 1.231 23 S CA 0.900 59.141 58.200 0.070 0.000 1.042 23 S CB 0.362 63.605 63.200 0.072 0.000 0.756 23 S HN 0.318 nan 8.310 nan 0.000 0.504 24 T N 5.218 119.833 114.554 0.101 0.000 2.622 24 T HA -0.147 4.203 4.350 0.000 0.000 0.266 24 T C 1.579 176.332 174.700 0.090 0.000 1.047 24 T CA 1.778 63.946 62.100 0.113 0.000 1.159 24 T CB -0.600 68.378 68.868 0.183 0.000 0.863 24 T HN 0.835 nan 8.240 nan 0.000 0.422 25 E N 0.336 120.599 120.200 0.105 0.000 2.253 25 E HA -0.157 4.193 4.350 0.000 0.000 0.202 25 E C 2.225 178.869 176.600 0.074 0.000 1.014 25 E CA 0.926 57.393 56.400 0.112 0.000 0.823 25 E CB -0.340 29.466 29.700 0.177 0.000 0.736 25 E HN 0.256 nan 8.360 nan 0.000 0.478 26 V N 1.166 121.129 119.914 0.081 0.000 2.244 26 V HA -0.304 3.816 4.120 0.000 0.000 0.244 26 V C 2.275 178.361 176.094 -0.015 0.000 1.042 26 V CA 2.031 64.364 62.300 0.055 0.000 1.006 26 V CB -0.482 31.380 31.823 0.065 0.000 0.641 26 V HN 0.303 nan 8.190 nan 0.000 0.446 27 Q N -0.426 119.374 119.800 -0.000 0.000 2.050 27 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 27 Q C 2.303 178.275 176.000 -0.046 0.000 0.980 27 Q CA 1.933 57.727 55.803 -0.015 0.000 0.840 27 Q CB -0.537 28.204 28.738 0.005 0.000 0.898 27 Q HN 0.541 nan 8.270 nan 0.000 0.424 28 V N 1.561 121.447 119.914 -0.047 0.000 2.287 28 V HA -0.321 3.799 4.120 0.000 0.000 0.248 28 V C 2.410 178.411 176.094 -0.155 0.000 1.053 28 V CA 1.943 64.202 62.300 -0.068 0.000 1.027 28 V CB -1.208 30.590 31.823 -0.041 0.000 0.646 28 V HN 0.433 nan 8.190 nan 0.000 0.447 29 A N -0.373 122.272 122.820 -0.292 0.000 1.908 29 A HA -0.180 4.140 4.320 0.000 0.000 0.218 29 A C 2.270 179.699 177.584 -0.259 0.000 1.181 29 A CA 1.934 53.679 52.037 -0.486 0.000 0.627 29 A CB -0.582 17.776 19.000 -1.070 0.000 0.818 29 A HN 0.483 nan 8.150 nan 0.000 0.445 30 L N -0.624 120.501 121.223 -0.163 0.000 1.971 30 L HA -0.257 4.083 4.340 0.000 0.000 0.215 30 L C 2.695 179.531 176.870 -0.057 0.000 1.072 30 L CA 1.788 56.580 54.840 -0.081 0.000 0.758 30 L CB -0.646 41.388 42.059 -0.043 0.000 0.889 30 L HN 0.445 nan 8.230 nan 0.000 0.433 31 L N -1.285 119.908 121.223 -0.050 0.000 1.994 31 L HA -0.222 4.118 4.340 0.000 0.000 0.208 31 L C 2.550 179.407 176.870 -0.023 0.000 1.071 31 L CA 1.663 56.489 54.840 -0.023 0.000 0.745 31 L CB -1.338 40.711 42.059 -0.016 0.000 0.892 31 L HN 0.280 nan 8.230 nan 0.000 0.431 32 T N 0.490 115.011 114.554 -0.055 0.000 2.505 32 T HA -0.370 3.980 4.350 0.000 0.000 0.259 32 T C 2.025 176.714 174.700 -0.019 0.000 1.158 32 T CA 2.055 64.125 62.100 -0.049 0.000 1.190 32 T CB -0.644 68.161 68.868 -0.106 0.000 0.864 32 T HN 0.490 nan 8.240 nan 0.000 0.413 33 A N 1.341 124.138 122.820 -0.038 0.000 1.929 33 A HA -0.312 4.008 4.320 0.000 0.000 0.221 33 A C 2.320 179.936 177.584 0.053 0.000 1.211 33 A CA 2.348 54.386 52.037 0.001 0.000 0.657 33 A CB -0.914 18.075 19.000 -0.019 0.000 0.827 33 A HN 0.451 nan 8.150 nan 0.000 0.462 34 Q N -0.373 119.455 119.800 0.047 0.000 2.046 34 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 34 Q C 2.161 178.232 176.000 0.119 0.000 0.975 34 Q CA 1.692 57.553 55.803 0.097 0.000 0.836 34 Q CB -0.436 28.339 28.738 0.062 0.000 0.896 34 Q HN 0.784 nan 8.270 nan 0.000 0.428 35 I N 1.015 121.631 120.570 0.078 0.000 2.145 35 I HA -0.364 3.806 4.170 0.000 0.000 0.244 35 I C 1.767 177.942 176.117 0.097 0.000 1.075 35 I CA 1.506 62.855 61.300 0.082 0.000 1.332 35 I CB -0.489 37.538 38.000 0.045 0.000 1.033 35 I HN 0.227 nan 8.210 nan 0.000 0.410 36 N N 0.051 118.802 118.700 0.086 0.000 2.028 36 N HA -0.246 4.494 4.740 0.000 0.000 0.194 36 N C 1.862 177.443 175.510 0.118 0.000 1.050 36 N CA 1.645 54.748 53.050 0.089 0.000 0.848 36 N CB -0.541 37.990 38.487 0.074 0.000 1.038 36 N HN 0.391 nan 8.380 nan 0.000 0.423 37 H N 0.357 119.454 119.070 0.044 0.000 2.289 37 H HA -0.111 4.445 4.556 0.000 0.000 0.294 37 H C 1.833 177.200 175.328 0.066 0.000 1.095 37 H CA 1.506 57.580 56.048 0.043 0.000 1.256 37 H CB -0.676 29.100 29.762 0.024 0.000 1.359 37 H HN 0.112 nan 8.280 nan 0.000 0.487 38 L N 0.944 122.131 121.223 -0.059 0.000 2.187 38 L HA -0.160 4.180 4.340 0.000 0.000 0.213 38 L C 2.533 179.460 176.870 0.094 0.000 1.100 38 L CA 1.963 56.757 54.840 -0.077 0.000 0.765 38 L CB -1.256 40.878 42.059 0.124 0.000 0.904 38 L HN 0.534 nan 8.230 nan 0.000 0.437 39 Q N -0.935 118.943 119.800 0.130 0.000 2.061 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 39 Q C 2.106 178.164 176.000 0.097 0.000 0.984 39 Q CA 1.952 57.859 55.803 0.174 0.000 0.846 39 Q CB -0.528 28.275 28.738 0.107 0.000 0.902 39 Q HN 0.520 nan 8.270 nan 0.000 0.421 40 G N -0.924 107.881 108.800 0.009 0.000 2.479 40 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 40 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 40 G C 1.046 175.895 174.900 -0.084 0.000 1.115 40 G CA 1.240 46.318 45.100 -0.037 0.000 0.757 40 G HN 0.580 nan 8.290 nan 0.000 0.560 41 H N -0.042 118.904 119.070 -0.207 0.000 2.268 41 H HA 0.054 4.610 4.556 0.000 0.000 0.304 41 H C 1.870 177.031 175.328 -0.279 0.000 1.064 41 H CA 1.330 57.208 56.048 -0.283 0.000 1.316 41 H CB -0.336 29.141 29.762 -0.474 0.000 1.386 41 H HN 0.308 nan 8.280 nan 0.000 0.496 42 F N 0.457 120.454 119.950 0.078 0.000 2.722 42 F HA 0.079 4.606 4.527 0.000 0.000 0.298 42 F C 2.401 178.147 175.800 -0.089 0.000 1.175 42 F CA 0.316 58.322 58.000 0.010 0.000 1.462 42 F CB -0.319 38.738 39.000 0.096 0.000 1.111 42 F HN 0.345 nan 8.300 nan 0.000 0.592 43 A N -0.038 122.778 122.820 -0.007 0.000 1.832 43 A HA -0.152 4.168 4.320 0.000 0.000 0.214 43 A C 1.361 178.841 177.584 -0.174 0.000 1.200 43 A CA 0.931 52.929 52.037 -0.064 0.000 0.610 43 A CB -0.584 18.373 19.000 -0.072 0.000 0.842 43 A HN 0.369 nan 8.150 nan 0.000 0.444 44 E N -1.250 118.727 120.200 -0.372 0.000 2.405 44 E HA 0.270 4.620 4.350 0.000 0.000 0.253 44 E C -0.334 175.832 176.600 -0.725 0.000 1.257 44 E CA -0.072 55.981 56.400 -0.578 0.000 0.960 44 E CB 0.126 29.349 29.700 -0.794 0.000 1.077 44 E HN 0.643 nan 8.360 nan 0.000 0.512 45 H N -0.342 118.615 119.070 -0.189 0.000 2.166 45 H HA -0.195 4.361 4.556 0.000 0.000 0.323 45 H C 0.168 175.431 175.328 -0.107 0.000 0.936 45 H CA 0.988 56.929 56.048 -0.179 0.000 1.073 45 H CB -1.445 28.163 29.762 -0.257 0.000 1.592 45 H HN 0.437 nan 8.280 nan 0.000 0.346 46 K N 0.827 121.230 120.400 0.004 0.000 2.362 46 K HA -0.103 4.217 4.320 0.000 0.000 0.200 46 K C 1.237 177.858 176.600 0.035 0.000 1.046 46 K CA 1.414 57.748 56.287 0.079 0.000 0.952 46 K CB 0.060 32.583 32.500 0.038 0.000 0.753 46 K HN 0.355 nan 8.250 nan 0.000 0.466 47 K N 1.004 121.374 120.400 -0.051 0.000 2.487 47 K HA -0.037 4.283 4.320 0.000 0.000 0.192 47 K C 0.215 176.577 176.600 -0.396 0.000 1.027 47 K CA 0.411 56.537 56.287 -0.268 0.000 1.054 47 K CB -0.022 32.396 32.500 -0.136 0.000 0.824 47 K HN 0.007 nan 8.250 nan 0.000 0.510 48 D N 0.872 121.238 120.400 -0.057 0.000 2.671 48 D HA -0.037 4.603 4.640 0.000 0.000 0.228 48 D C 0.519 176.949 176.300 0.215 0.000 1.102 48 D CA 0.127 54.195 54.000 0.113 0.000 1.044 48 D CB -0.105 40.859 40.800 0.273 0.000 1.113 48 D HN 0.183 nan 8.370 nan 0.000 0.480 49 H N 0.926 120.140 119.070 0.239 0.000 2.353 49 H HA -0.120 4.436 4.556 0.000 0.000 0.300 49 H C 1.288 176.710 175.328 0.156 0.000 1.090 49 H CA 1.258 57.403 56.048 0.162 0.000 1.327 49 H CB -0.156 29.674 29.762 0.113 0.000 1.383 49 H HN 0.540 nan 8.280 nan 0.000 0.508 50 H N 0.421 119.620 119.070 0.214 0.000 2.290 50 H HA -0.090 4.466 4.556 0.000 0.000 0.298 50 H C 2.526 177.947 175.328 0.154 0.000 1.087 50 H CA 1.917 58.052 56.048 0.146 0.000 1.291 50 H CB -0.036 29.789 29.762 0.104 0.000 1.369 50 H HN 0.169 nan 8.280 nan 0.000 0.492 51 S N 0.018 115.924 115.700 0.344 0.000 2.368 51 S HA -0.188 4.282 4.470 0.000 0.000 0.225 51 S C 2.065 176.900 174.600 0.392 0.000 1.030 51 S CA 1.202 59.603 58.200 0.335 0.000 0.999 51 S CB -0.199 63.186 63.200 0.308 0.000 0.844 51 S HN 0.358 nan 8.310 nan 0.000 0.459 52 R N 1.191 121.905 120.500 0.358 0.000 2.170 52 R HA -0.066 4.274 4.340 0.000 0.000 0.242 52 R C 2.470 178.718 176.300 -0.087 0.000 1.145 52 R CA 1.217 57.198 56.100 -0.198 0.000 0.984 52 R CB -0.136 29.938 30.300 -0.376 0.000 0.869 52 R HN 0.288 nan 8.270 nan 0.000 0.455 53 R N -0.618 119.887 120.500 0.007 0.000 2.115 53 R HA -0.074 4.266 4.340 0.000 0.000 0.230 53 R C 2.110 178.411 176.300 0.001 0.000 1.111 53 R CA 1.414 57.502 56.100 -0.020 0.000 0.976 53 R CB -0.355 29.922 30.300 -0.039 0.000 0.870 53 R HN 0.364 nan 8.270 nan 0.000 0.445 54 G N 1.224 110.052 108.800 0.046 0.000 2.418 54 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 54 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 54 G C 1.257 176.182 174.900 0.041 0.000 1.158 54 G CA 0.683 45.814 45.100 0.051 0.000 0.771 54 G HN 0.292 nan 8.290 nan 0.000 0.545 55 L N 0.665 121.917 121.223 0.049 0.000 1.970 55 L HA -0.014 4.326 4.340 0.000 0.000 0.212 55 L C 2.825 179.681 176.870 -0.024 0.000 1.071 55 L CA 1.601 56.453 54.840 0.020 0.000 0.751 55 L CB -0.626 41.396 42.059 -0.061 0.000 0.889 55 L HN 0.231 nan 8.230 nan 0.000 0.432 56 L N -0.561 120.625 121.223 -0.062 0.000 2.043 56 L HA -0.287 4.053 4.340 0.000 0.000 0.212 56 L C 2.796 179.651 176.870 -0.025 0.000 1.075 56 L CA 1.900 56.709 54.840 -0.051 0.000 0.752 56 L CB -0.740 41.283 42.059 -0.061 0.000 0.891 56 L HN 0.376 nan 8.230 nan 0.000 0.432 57 R N 0.271 120.761 120.500 -0.017 0.000 2.159 57 R HA -0.165 4.175 4.340 0.000 0.000 0.237 57 R C 2.204 178.503 176.300 -0.002 0.000 1.131 57 R CA 1.325 57.419 56.100 -0.008 0.000 0.982 57 R CB -0.042 30.256 30.300 -0.004 0.000 0.868 57 R HN 0.395 nan 8.270 nan 0.000 0.453 58 M N -0.639 118.963 119.600 0.003 0.000 2.287 58 M HA -0.053 4.427 4.480 0.000 0.000 0.266 58 M C 2.138 178.441 176.300 0.005 0.000 1.079 58 M CA 0.798 56.103 55.300 0.008 0.000 1.146 58 M CB 0.018 32.630 32.600 0.019 0.000 1.374 58 M HN -0.048 nan 8.290 nan 0.000 0.435 59 V N 0.622 120.536 119.914 0.000 0.000 2.287 59 V HA -0.255 3.865 4.120 0.000 0.000 0.248 59 V C 2.452 178.548 176.094 0.004 0.000 1.053 59 V CA 2.280 64.580 62.300 0.000 0.000 1.027 59 V CB -1.109 30.708 31.823 -0.010 0.000 0.646 59 V HN 0.439 nan 8.190 nan 0.000 0.447 60 S N -0.821 114.879 115.700 -0.001 0.000 2.368 60 S HA -0.244 4.226 4.470 0.000 0.000 0.225 60 S C 1.997 176.601 174.600 0.006 0.000 1.030 60 S CA 1.256 59.457 58.200 0.001 0.000 0.999 60 S CB -0.381 62.816 63.200 -0.006 0.000 0.844 60 S HN 0.552 nan 8.310 nan 0.000 0.459 61 Q N 1.271 121.074 119.800 0.004 0.000 2.014 61 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 61 Q C 2.317 178.327 176.000 0.017 0.000 0.993 61 Q CA 1.536 57.342 55.803 0.006 0.000 0.850 61 Q CB -0.615 28.125 28.738 0.003 0.000 0.916 61 Q HN 0.506 nan 8.270 nan 0.000 0.417 62 R N 0.357 120.867 120.500 0.017 0.000 2.154 62 R HA -0.236 4.104 4.340 0.000 0.000 0.236 62 R C 2.405 178.735 176.300 0.050 0.000 1.121 62 R CA 2.368 58.483 56.100 0.025 0.000 0.915 62 R CB -0.226 30.084 30.300 0.016 0.000 0.856 62 R HN 0.114 nan 8.270 nan 0.000 0.431 63 R N 0.268 120.796 120.500 0.046 0.000 2.080 63 R HA -0.106 4.234 4.340 0.000 0.000 0.236 63 R C 2.244 178.583 176.300 0.065 0.000 1.137 63 R CA 2.151 58.288 56.100 0.062 0.000 0.943 63 R CB -0.075 30.251 30.300 0.043 0.000 0.846 63 R HN 0.219 nan 8.270 nan 0.000 0.431 64 K N 0.093 120.520 120.400 0.044 0.000 2.160 64 K HA -0.208 4.112 4.320 0.000 0.000 0.206 64 K C 2.039 178.684 176.600 0.075 0.000 1.047 64 K CA 1.362 57.674 56.287 0.042 0.000 0.930 64 K CB -0.169 32.340 32.500 0.014 0.000 0.720 64 K HN 0.221 nan 8.250 nan 0.000 0.450 65 L N 0.615 121.889 121.223 0.085 0.000 2.034 65 L HA -0.130 4.210 4.340 0.000 0.000 0.203 65 L C 2.327 179.319 176.870 0.204 0.000 1.074 65 L CA 0.775 55.697 54.840 0.138 0.000 0.748 65 L CB -0.397 41.721 42.059 0.097 0.000 0.905 65 L HN 0.111 nan 8.230 nan 0.000 0.439 66 L N -0.170 121.161 121.223 0.180 0.000 1.957 66 L HA -0.366 3.974 4.340 0.000 0.000 0.228 66 L C 2.338 179.288 176.870 0.135 0.000 1.086 66 L CA 1.902 56.904 54.840 0.270 0.000 0.796 66 L CB -1.026 41.241 42.059 0.346 0.000 0.900 66 L HN 0.353 nan 8.230 nan 0.000 0.439 67 D N -1.196 119.240 120.400 0.060 0.000 2.200 67 D HA -0.287 4.353 4.640 0.000 0.000 0.192 67 D C 1.710 178.001 176.300 -0.016 0.000 1.008 67 D CA 1.799 55.774 54.000 -0.041 0.000 0.872 67 D CB -0.440 40.365 40.800 0.007 0.000 0.923 67 D HN 0.423 nan 8.370 nan 0.000 0.447 68 Y N 1.267 121.545 120.300 -0.037 0.000 2.084 68 Y HA -0.123 4.427 4.550 0.000 0.000 0.279 68 Y C 2.103 177.992 175.900 -0.018 0.000 1.119 68 Y CA 1.141 59.226 58.100 -0.024 0.000 1.101 68 Y CB -0.737 37.724 38.460 0.000 0.000 0.989 68 Y HN -0.019 nan 8.280 nan 0.000 0.484 69 L N 1.462 122.620 121.223 -0.109 0.000 2.450 69 L HA -0.230 4.110 4.340 0.000 0.000 0.225 69 L C 1.957 178.763 176.870 -0.108 0.000 1.145 69 L CA 2.139 56.889 54.840 -0.149 0.000 0.801 69 L CB -0.893 41.236 42.059 0.117 0.000 0.924 69 L HN 0.491 nan 8.230 nan 0.000 0.447 70 K N -0.112 120.160 120.400 -0.212 0.000 2.137 70 K HA -0.086 4.234 4.320 0.000 0.000 0.202 70 K C 2.096 178.533 176.600 -0.273 0.000 1.052 70 K CA 0.570 56.604 56.287 -0.421 0.000 0.961 70 K CB 0.143 32.010 32.500 -1.055 0.000 0.741 70 K HN 0.344 nan 8.250 nan 0.000 0.452 71 R N 0.071 120.420 120.500 -0.252 0.000 2.100 71 R HA 0.039 4.379 4.340 0.000 0.000 0.220 71 R C 2.148 178.337 176.300 -0.185 0.000 1.091 71 R CA 0.500 56.489 56.100 -0.186 0.000 0.986 71 R CB -0.001 30.213 30.300 -0.144 0.000 0.888 71 R HN -0.071 nan 8.270 nan 0.000 0.444 72 K N 0.678 120.904 120.400 -0.290 0.000 2.097 72 K HA -0.079 4.241 4.320 0.000 0.000 0.206 72 K C -0.101 176.415 176.600 -0.139 0.000 1.049 72 K CA 1.118 57.248 56.287 -0.261 0.000 0.933 72 K CB -0.096 32.136 32.500 -0.446 0.000 0.717 72 K HN 0.057 nan 8.250 nan 0.000 0.442 73 D N -1.165 119.170 120.400 -0.108 0.000 2.333 73 D HA 0.064 4.704 4.640 0.000 0.000 0.225 73 D C 0.693 176.992 176.300 -0.002 0.000 1.345 73 D CA -0.142 53.832 54.000 -0.043 0.000 0.971 73 D CB 0.866 41.650 40.800 -0.027 0.000 1.451 73 D HN -0.284 nan 8.370 nan 0.000 0.561 74 V N 2.905 122.820 119.914 0.002 0.000 2.287 74 V HA -0.195 3.925 4.120 0.000 0.000 0.248 74 V C 2.652 178.800 176.094 0.090 0.000 1.053 74 V CA 2.264 64.590 62.300 0.044 0.000 1.027 74 V CB -0.907 30.928 31.823 0.021 0.000 0.646 74 V HN 0.667 nan 8.190 nan 0.000 0.447 75 A N -0.302 122.549 122.820 0.052 0.000 2.024 75 A HA -0.244 4.076 4.320 0.000 0.000 0.220 75 A C 2.404 180.019 177.584 0.052 0.000 1.164 75 A CA 2.026 54.090 52.037 0.046 0.000 0.643 75 A CB -0.494 18.520 19.000 0.025 0.000 0.806 75 A HN 0.548 nan 8.150 nan 0.000 0.451 76 R N -2.718 117.819 120.500 0.062 0.000 2.100 76 R HA 0.006 4.346 4.340 0.000 0.000 0.220 76 R C 2.097 178.452 176.300 0.092 0.000 1.091 76 R CA 1.137 57.275 56.100 0.063 0.000 0.986 76 R CB -0.396 29.936 30.300 0.053 0.000 0.888 76 R HN 0.679 nan 8.270 nan 0.000 0.444 77 Y N 1.942 122.242 120.300 0.001 0.000 2.097 77 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 77 Y C 2.506 178.418 175.900 0.020 0.000 1.152 77 Y CA 2.236 60.340 58.100 0.008 0.000 1.136 77 Y CB -0.649 37.806 38.460 -0.009 0.000 0.975 77 Y HN 0.107 nan 8.280 nan 0.000 0.498 78 T N -1.565 113.014 114.554 0.042 0.000 2.720 78 T HA -0.281 4.069 4.350 0.000 0.000 0.268 78 T C 1.786 176.436 174.700 -0.083 0.000 1.037 78 T CA 1.854 63.926 62.100 -0.046 0.000 1.144 78 T CB -0.649 68.250 68.868 0.051 0.000 0.864 78 T HN 0.527 nan 8.240 nan 0.000 0.444 79 Q N 0.131 119.911 119.800 -0.032 0.000 2.224 79 Q HA 0.093 4.433 4.340 0.000 0.000 0.203 79 Q C 2.306 178.298 176.000 -0.014 0.000 0.970 79 Q CA 0.704 56.496 55.803 -0.019 0.000 0.865 79 Q CB -0.238 28.500 28.738 -0.000 0.000 0.922 79 Q HN 0.562 nan 8.270 nan 0.000 0.445 80 L N 0.653 121.849 121.223 -0.046 0.000 1.961 80 L HA -0.191 4.149 4.340 0.000 0.000 0.209 80 L C 2.431 179.275 176.870 -0.044 0.000 1.075 80 L CA 1.392 56.229 54.840 -0.004 0.000 0.749 80 L CB -0.489 41.528 42.059 -0.070 0.000 0.890 80 L HN 0.289 nan 8.230 nan 0.000 0.433 81 I N -2.298 118.147 120.570 -0.208 0.000 2.264 81 I HA -0.317 3.853 4.170 0.000 0.000 0.248 81 I C 2.330 178.405 176.117 -0.070 0.000 1.111 81 I CA 1.848 63.049 61.300 -0.165 0.000 1.382 81 I CB -0.821 37.023 38.000 -0.260 0.000 1.060 81 I HN 0.444 nan 8.210 nan 0.000 0.418 82 E N 2.055 122.216 120.200 -0.065 0.000 2.130 82 E HA -0.275 4.075 4.350 0.000 0.000 0.196 82 E C 2.116 178.721 176.600 0.009 0.000 0.998 82 E CA 1.207 57.593 56.400 -0.024 0.000 0.806 82 E CB -0.062 29.624 29.700 -0.024 0.000 0.738 82 E HN 0.555 nan 8.360 nan 0.000 0.459 83 R N -0.037 120.489 120.500 0.043 0.000 2.586 83 R HA 0.189 4.529 4.340 0.000 0.000 0.306 83 R C 0.676 177.092 176.300 0.193 0.000 1.079 83 R CA -0.052 56.110 56.100 0.103 0.000 1.083 83 R CB 0.207 30.557 30.300 0.084 0.000 1.306 83 R HN 0.244 nan 8.270 nan 0.000 0.567 84 L N -1.954 119.323 121.223 0.091 0.000 3.888 84 L HA 0.238 4.578 4.340 0.000 0.000 0.369 84 L C 0.838 177.718 176.870 0.016 0.000 1.200 84 L CA 0.301 55.175 54.840 0.055 0.000 1.268 84 L CB 1.154 43.211 42.059 -0.003 0.000 1.573 84 L HN 0.423 nan 8.230 nan 0.000 0.632 85 G N 1.647 110.453 108.800 0.010 0.000 2.212 85 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 85 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 85 G C 0.435 175.331 174.900 -0.007 0.000 1.002 85 G CA 0.908 46.010 45.100 0.003 0.000 0.729 85 G HN 0.264 nan 8.290 nan 0.000 0.517 86 L N -2.120 119.090 121.223 -0.023 0.000 2.540 86 L HA 0.667 5.007 4.340 0.000 0.000 0.215 86 L C 1.408 178.268 176.870 -0.016 0.000 1.204 86 L CA -0.883 53.943 54.840 -0.022 0.000 0.841 86 L CB 0.180 42.215 42.059 -0.039 0.000 1.420 86 L HN 0.212 nan 8.230 nan 0.000 0.519 87 R N 0.812 121.314 120.500 0.003 0.000 2.080 87 R HA -0.116 4.224 4.340 0.000 0.000 0.362 87 R C -0.933 175.379 176.300 0.022 0.000 1.156 87 R CA 0.127 56.244 56.100 0.027 0.000 0.964 87 R CB -0.655 29.664 30.300 0.032 0.000 2.865 87 R HN 0.479 nan 8.270 nan 0.000 0.490 88 R N 0.000 120.514 120.500 0.024 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.111 56.100 0.018 0.000 0.921 88 R CB 0.000 30.309 30.300 0.015 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535