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 1cqk_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAAPQVYTIP PPLEQMAKDL VSLTcMITDF FPEDITVEWQ WNGQPAENYK DATA SEQUENCE NTQPIMDTDG SYFVYSKLNV QKSNWEAGNT FTcSVLHEGL HNHHTEKSLS DATA SEQUENCE H 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.441 177.300 0.235 0.000 1.155 4 P CA 0.000 63.255 63.100 0.259 0.000 0.800 4 P CB 0.000 31.803 31.700 0.172 0.000 0.726 5 A N 0.892 123.899 122.820 0.312 0.000 2.310 5 A HA 0.764 5.126 4.320 0.071 0.000 0.304 5 A C 0.008 177.714 177.584 0.203 0.000 1.231 5 A CA -0.139 52.029 52.037 0.220 0.000 0.799 5 A CB 0.875 19.996 19.000 0.201 0.000 1.162 5 A HN 0.761 nan 8.150 nan 0.000 0.486 6 A N 5.056 127.956 122.820 0.133 0.000 2.520 6 A HA 0.567 4.929 4.320 0.071 0.000 0.245 6 A C -2.000 175.578 177.584 -0.009 0.000 1.072 6 A CA -0.880 51.197 52.037 0.066 0.000 0.761 6 A CB -0.411 18.624 19.000 0.058 0.000 1.004 6 A HN 0.627 nan 8.150 nan 0.000 0.499 7 P HA 0.112 nan 4.420 nan 0.000 0.272 7 P C -1.012 176.206 177.300 -0.138 0.000 1.223 7 P CA -0.097 62.942 63.100 -0.101 0.000 0.784 7 P CB 0.649 32.139 31.700 -0.350 0.000 0.923 8 Q N 1.220 120.935 119.800 -0.142 0.000 2.303 8 Q HA 0.357 4.740 4.340 0.071 0.000 0.257 8 Q C -0.469 175.194 176.000 -0.563 0.000 0.941 8 Q CA -0.659 54.925 55.803 -0.364 0.000 0.931 8 Q CB 1.453 30.002 28.738 -0.315 0.000 1.215 8 Q HN 0.223 nan 8.270 nan 0.000 0.437 9 V N 4.650 124.192 119.914 -0.620 0.000 2.347 9 V HA 0.349 4.512 4.120 0.071 0.000 0.280 9 V C -1.015 174.767 176.094 -0.520 0.000 1.021 9 V CA -0.651 61.360 62.300 -0.481 0.000 0.847 9 V CB 0.260 31.894 31.823 -0.314 0.000 0.990 9 V HN 0.544 nan 8.190 nan 0.000 0.444 10 Y N 1.742 122.015 120.300 -0.045 0.000 2.376 10 Y HA 0.563 5.129 4.550 0.026 0.000 0.340 10 Y C 0.545 176.455 175.900 0.017 0.000 0.965 10 Y CA -0.778 57.316 58.100 -0.009 0.000 1.078 10 Y CB 2.178 40.640 38.460 0.002 0.000 1.193 10 Y HN 0.450 nan 8.280 nan 0.000 0.452 11 T N 5.039 119.713 114.554 0.201 0.000 2.795 11 T HA 0.688 5.080 4.350 0.071 0.000 0.282 11 T C -0.575 174.244 174.700 0.198 0.000 0.980 11 T CA -0.415 61.799 62.100 0.191 0.000 1.012 11 T CB 0.100 69.073 68.868 0.176 0.000 0.936 11 T HN 0.424 nan 8.240 nan 0.000 0.457 12 I N 7.155 127.843 120.570 0.197 0.000 2.466 12 I HA 0.386 4.599 4.170 0.071 0.000 0.289 12 I C -2.039 174.109 176.117 0.052 0.000 1.026 12 I CA -2.440 58.936 61.300 0.128 0.000 1.078 12 I CB 2.464 40.535 38.000 0.118 0.000 1.249 12 I HN 0.420 nan 8.210 nan 0.000 0.429 13 P HA 0.301 nan 4.420 nan 0.000 0.275 13 P C -2.706 174.467 177.300 -0.212 0.000 1.266 13 P CA -1.654 61.362 63.100 -0.140 0.000 0.793 13 P CB -0.410 31.333 31.700 0.071 0.000 1.074 14 P HA 0.255 nan 4.420 nan 0.000 0.271 14 P C -2.270 174.950 177.300 -0.132 0.000 1.216 14 P CA -0.816 62.107 63.100 -0.294 0.000 0.776 14 P CB -1.188 30.251 31.700 -0.434 0.000 0.881 15 P HA 0.041 nan 4.420 nan 0.000 0.269 15 P C 1.029 178.312 177.300 -0.028 0.000 1.209 15 P CA -0.229 62.844 63.100 -0.045 0.000 0.776 15 P CB 0.403 32.076 31.700 -0.045 0.000 0.876 16 L N 2.527 123.749 121.223 -0.001 0.000 2.079 16 L HA -0.191 4.191 4.340 0.071 0.000 0.210 16 L C 1.455 178.330 176.870 0.008 0.000 1.081 16 L CA 2.235 57.085 54.840 0.017 0.000 0.752 16 L CB -0.964 41.109 42.059 0.025 0.000 0.896 16 L HN 0.492 nan 8.230 nan 0.000 0.433 17 E N -1.254 118.943 120.200 -0.005 0.000 2.418 17 E HA -0.198 4.194 4.350 0.071 0.000 0.197 17 E C 1.835 178.425 176.600 -0.017 0.000 1.026 17 E CA 0.302 56.697 56.400 -0.009 0.000 0.862 17 E CB -0.020 29.672 29.700 -0.013 0.000 0.799 17 E HN 0.509 nan 8.360 nan 0.000 0.518 18 Q N -0.033 119.749 119.800 -0.029 0.000 2.360 18 Q HA 0.048 4.431 4.340 0.071 0.000 0.202 18 Q C 1.125 177.102 176.000 -0.039 0.000 0.915 18 Q CA 0.075 55.851 55.803 -0.045 0.000 0.943 18 Q CB 0.342 29.035 28.738 -0.075 0.000 1.064 18 Q HN 0.205 nan 8.270 nan 0.000 0.511 19 M N -0.656 118.936 119.600 -0.013 0.000 2.659 19 M HA 0.063 4.586 4.480 0.071 0.000 0.243 19 M C 1.440 177.750 176.300 0.016 0.000 1.111 19 M CA 0.411 55.719 55.300 0.013 0.000 1.070 19 M CB -0.290 32.342 32.600 0.054 0.000 1.525 19 M HN 0.230 nan 8.290 nan 0.000 0.517 20 A N -0.246 122.576 122.820 0.004 0.000 2.195 20 A HA 0.065 4.428 4.320 0.071 0.000 0.210 20 A C 1.152 178.734 177.584 -0.003 0.000 1.165 20 A CA 0.276 52.316 52.037 0.004 0.000 0.806 20 A CB 0.221 19.223 19.000 0.002 0.000 0.847 20 A HN 0.190 nan 8.150 nan 0.000 0.482 21 K N 0.530 120.923 120.400 -0.013 0.000 2.098 21 K HA 0.249 4.612 4.320 0.071 0.000 0.244 21 K C -0.546 176.044 176.600 -0.016 0.000 1.014 21 K CA -0.474 55.802 56.287 -0.019 0.000 0.917 21 K CB 0.425 32.906 32.500 -0.032 0.000 1.072 21 K HN -0.009 nan 8.250 nan 0.000 0.477 22 D N -0.151 120.239 120.400 -0.018 0.000 2.289 22 D HA 0.013 4.696 4.640 0.071 0.000 0.207 22 D C 0.173 176.459 176.300 -0.023 0.000 0.966 22 D CA 0.617 54.609 54.000 -0.013 0.000 0.868 22 D CB 0.294 41.087 40.800 -0.012 0.000 0.943 22 D HN 0.017 nan 8.370 nan 0.000 0.514 23 L N 1.452 122.651 121.223 -0.040 0.000 2.322 23 L HA 0.363 4.746 4.340 0.071 0.000 0.281 23 L C 0.002 176.817 176.870 -0.091 0.000 1.014 23 L CA -0.983 53.820 54.840 -0.062 0.000 0.815 23 L CB 1.678 43.699 42.059 -0.064 0.000 1.247 23 L HN -0.205 nan 8.230 nan 0.000 0.421 24 V N 0.446 120.279 119.914 -0.135 0.000 3.113 24 V HA 0.852 5.014 4.120 0.071 0.000 0.316 24 V C -0.099 175.838 176.094 -0.261 0.000 1.125 24 V CA -0.660 61.519 62.300 -0.203 0.000 1.026 24 V CB 2.047 33.703 31.823 -0.278 0.000 1.080 24 V HN 0.759 nan 8.190 nan 0.000 0.444 25 S N 1.804 117.330 115.700 -0.290 0.000 2.521 25 S HA 0.771 5.284 4.470 0.071 0.000 0.295 25 S C -0.721 173.658 174.600 -0.369 0.000 1.098 25 S CA -0.579 57.446 58.200 -0.293 0.000 0.999 25 S CB 1.291 64.382 63.200 -0.183 0.000 1.034 25 S HN 0.700 nan 8.310 nan 0.000 0.483 26 L N 2.459 123.424 121.223 -0.431 0.000 2.317 26 L HA 0.593 4.976 4.340 0.071 0.000 0.281 26 L C -0.189 176.609 176.870 -0.121 0.000 1.024 26 L CA -0.526 54.079 54.840 -0.392 0.000 0.810 26 L CB 1.866 43.545 42.059 -0.633 0.000 1.240 26 L HN 0.529 nan 8.230 nan 0.000 0.427 27 T N 0.948 115.563 114.554 0.101 0.000 2.829 27 T HA 0.260 4.653 4.350 0.071 0.000 0.280 27 T C -0.838 174.119 174.700 0.428 0.000 0.999 27 T CA -0.345 61.928 62.100 0.289 0.000 0.983 27 T CB 1.711 70.713 68.868 0.224 0.000 0.968 27 T HN 0.593 nan 8.240 nan 0.000 0.446 28 c N 5.818 124.700 118.600 0.469 0.000 2.281 28 c HA 0.677 5.289 4.570 0.071 0.000 0.323 28 c C 0.126 174.305 174.090 0.148 0.000 1.270 28 c CA -0.834 55.625 56.329 0.218 0.000 1.559 28 c CB -0.941 41.520 42.510 -0.081 0.000 2.239 28 c HN 0.994 nan 8.230 nan 0.000 0.488 29 M N 7.544 127.208 119.600 0.108 0.000 2.063 29 M HA 0.548 5.071 4.480 0.071 0.000 0.348 29 M C -1.288 174.988 176.300 -0.040 0.000 1.180 29 M CA -0.103 55.170 55.300 -0.045 0.000 1.059 29 M CB 0.272 32.928 32.600 0.094 0.000 1.544 29 M HN 0.625 nan 8.290 nan 0.000 0.447 30 I N 5.342 125.850 120.570 -0.102 0.000 2.382 30 I HA 0.389 4.602 4.170 0.071 0.000 0.285 30 I C 0.148 176.372 176.117 0.177 0.000 1.007 30 I CA -0.385 60.898 61.300 -0.028 0.000 1.142 30 I CB 1.681 39.625 38.000 -0.093 0.000 1.289 30 I HN 0.654 nan 8.210 nan 0.000 0.453 31 T N -0.132 114.528 114.554 0.176 0.000 2.858 31 T HA 0.376 4.769 4.350 0.071 0.000 0.285 31 T C -0.023 174.816 174.700 0.232 0.000 1.052 31 T CA -0.655 61.587 62.100 0.237 0.000 1.009 31 T CB 1.668 70.619 68.868 0.140 0.000 1.241 31 T HN 0.626 nan 8.240 nan 0.000 0.542 32 D N 0.243 120.714 120.400 0.118 0.000 2.751 32 D HA -0.142 4.541 4.640 0.071 0.000 0.233 32 D C -0.294 176.076 176.300 0.117 0.000 1.149 32 D CA 1.017 55.061 54.000 0.073 0.000 0.682 32 D CB -1.618 39.229 40.800 0.078 0.000 1.068 32 D HN 0.623 nan 8.370 nan 0.000 0.429 33 F N -1.028 118.960 119.950 0.064 0.000 2.541 33 F HA 0.824 5.393 4.527 0.069 0.000 0.331 33 F C -0.724 175.228 175.800 0.253 0.000 1.057 33 F CA -1.540 56.457 58.000 -0.004 0.000 0.975 33 F CB 1.455 40.236 39.000 -0.365 0.000 1.246 33 F HN -0.153 nan 8.300 nan 0.000 0.484 34 F N 2.620 122.773 119.950 0.338 0.000 2.654 34 F HA 0.523 5.091 4.527 0.069 0.000 0.314 34 F C -2.745 173.286 175.800 0.385 0.000 1.116 34 F CA -1.855 56.354 58.000 0.347 0.000 1.017 34 F CB 1.973 41.101 39.000 0.213 0.000 1.285 34 F HN 0.451 nan 8.300 nan 0.000 0.448 35 P HA 0.143 nan 4.420 nan 0.000 0.293 35 P C -0.325 176.752 177.300 -0.370 0.000 1.298 35 P CA 0.187 62.650 63.100 -1.061 0.000 0.757 35 P CB 0.751 31.979 31.700 -0.786 0.000 1.262 36 E N -1.222 118.566 120.200 -0.686 0.000 2.274 36 E HA -0.040 4.352 4.350 0.071 0.000 0.194 36 E C 0.148 176.667 176.600 -0.134 0.000 0.996 36 E CA 0.766 56.803 56.400 -0.604 0.000 0.840 36 E CB -0.848 28.219 29.700 -1.055 0.000 0.772 36 E HN 0.377 nan 8.360 nan 0.000 0.491 37 D N 1.257 121.557 120.400 -0.166 0.000 2.472 37 D HA 0.149 4.831 4.640 0.071 0.000 0.248 37 D C 0.097 176.360 176.300 -0.061 0.000 1.174 37 D CA 0.763 54.691 54.000 -0.121 0.000 0.883 37 D CB 0.703 41.403 40.800 -0.167 0.000 1.149 37 D HN 0.129 nan 8.370 nan 0.000 0.488 38 I N 0.670 121.200 120.570 -0.068 0.000 2.800 38 I HA 0.102 4.314 4.170 0.071 0.000 0.294 38 I C -1.391 174.674 176.117 -0.087 0.000 1.538 38 I CA -0.327 60.912 61.300 -0.101 0.000 1.010 38 I CB 2.257 40.091 38.000 -0.276 0.000 1.381 38 I HN 0.100 nan 8.210 nan 0.000 0.462 39 T N 5.474 119.977 114.554 -0.085 0.000 2.812 39 T HA 0.619 5.012 4.350 0.071 0.000 0.282 39 T C -1.072 173.587 174.700 -0.069 0.000 0.990 39 T CA -0.425 61.648 62.100 -0.044 0.000 0.960 39 T CB 1.815 70.675 68.868 -0.013 0.000 0.948 39 T HN 0.255 nan 8.240 nan 0.000 0.438 40 V N 3.686 123.571 119.914 -0.048 0.000 2.588 40 V HA 0.581 4.744 4.120 0.071 0.000 0.304 40 V C -0.324 175.696 176.094 -0.122 0.000 1.042 40 V CA -0.810 61.418 62.300 -0.121 0.000 0.877 40 V CB 1.884 33.631 31.823 -0.126 0.000 0.996 40 V HN 0.876 nan 8.190 nan 0.000 0.425 41 E N 2.493 122.541 120.200 -0.253 0.000 2.393 41 E HA 0.512 4.904 4.350 0.071 0.000 0.273 41 E C -1.809 174.521 176.600 -0.451 0.000 0.918 41 E CA -0.708 55.507 56.400 -0.308 0.000 0.773 41 E CB 2.785 32.471 29.700 -0.024 0.000 1.275 41 E HN 0.583 nan 8.360 nan 0.000 0.451 42 W N 1.008 122.004 121.300 -0.505 0.000 2.689 42 W HA 0.383 5.083 4.660 0.066 0.000 0.340 42 W C -0.192 176.355 176.519 0.046 0.000 1.060 42 W CA -0.283 56.941 57.345 -0.201 0.000 1.218 42 W CB 1.766 31.096 29.460 -0.216 0.000 1.410 42 W HN 0.271 nan 8.180 nan 0.000 0.528 43 Q N 1.193 121.250 119.800 0.428 0.000 2.413 43 Q HA 0.341 4.724 4.340 0.071 0.000 0.276 43 Q C -1.719 174.537 176.000 0.426 0.000 1.099 43 Q CA -1.097 54.915 55.803 0.348 0.000 0.814 43 Q CB 2.912 31.769 28.738 0.198 0.000 1.379 43 Q HN 0.531 nan 8.270 nan 0.000 0.436 44 W N 3.721 125.099 121.300 0.130 0.000 2.393 44 W HA 0.334 5.036 4.660 0.071 0.000 0.315 44 W C -0.603 175.873 176.519 -0.073 0.000 1.009 44 W CA -0.393 56.938 57.345 -0.024 0.000 1.313 44 W CB 0.616 30.096 29.460 0.032 0.000 1.269 44 W HN 0.691 nan 8.180 nan 0.000 0.420 45 N N 4.262 122.594 118.700 -0.614 0.000 2.721 45 N HA -0.205 4.578 4.740 0.071 0.000 0.249 45 N C 0.964 176.315 175.510 -0.265 0.000 1.072 45 N CA 2.245 54.948 53.050 -0.578 0.000 0.710 45 N CB -1.320 36.588 38.487 -0.965 0.000 0.993 45 N HN 1.316 nan 8.380 nan 0.000 0.547 46 G N -1.421 107.314 108.800 -0.109 0.000 2.225 46 G HA2 -0.352 3.651 3.960 0.071 0.000 0.254 46 G HA3 -0.352 3.651 3.960 0.071 0.000 0.254 46 G C 0.020 174.942 174.900 0.037 0.000 0.988 46 G CA 0.704 45.788 45.100 -0.027 0.000 0.625 46 G HN 0.549 nan 8.290 nan 0.000 0.527 47 Q N 0.746 120.597 119.800 0.084 0.000 2.214 47 Q HA 0.548 4.931 4.340 0.071 0.000 0.251 47 Q C -2.458 173.680 176.000 0.229 0.000 0.936 47 Q CA -2.023 53.880 55.803 0.166 0.000 0.894 47 Q CB 1.681 30.562 28.738 0.237 0.000 1.252 47 Q HN 0.155 nan 8.270 nan 0.000 0.448 48 P HA 0.037 nan 4.420 nan 0.000 0.267 48 P C -1.541 175.922 177.300 0.272 0.000 1.205 48 P CA 0.196 63.430 63.100 0.224 0.000 0.765 48 P CB 0.818 32.621 31.700 0.171 0.000 0.828 49 A N 3.294 126.321 122.820 0.345 0.000 2.269 49 A HA 0.505 4.867 4.320 0.071 0.000 0.327 49 A C 0.755 178.553 177.584 0.357 0.000 1.112 49 A CA -0.362 51.884 52.037 0.349 0.000 0.865 49 A CB 0.705 19.967 19.000 0.436 0.000 1.227 49 A HN 0.633 nan 8.150 nan 0.000 0.498 50 E N -0.834 119.498 120.200 0.220 0.000 2.505 50 E HA 0.049 4.441 4.350 0.071 0.000 0.212 50 E C -0.215 176.342 176.600 -0.072 0.000 0.825 50 E CA -0.040 56.398 56.400 0.064 0.000 1.333 50 E CB 0.082 29.789 29.700 0.012 0.000 1.319 50 E HN 0.642 nan 8.360 nan 0.000 0.658 51 N N 1.215 119.921 118.700 0.009 0.000 3.259 51 N HA 0.127 4.909 4.740 0.071 0.000 0.308 51 N C -1.344 174.170 175.510 0.005 0.000 1.334 51 N CA -0.216 52.808 53.050 -0.043 0.000 1.202 51 N CB -0.053 38.406 38.487 -0.047 0.000 1.485 51 N HN 0.286 nan 8.380 nan 0.000 0.549 52 Y N -1.861 118.442 120.300 0.005 0.000 2.576 52 Y HA 0.677 5.274 4.550 0.078 0.000 0.346 52 Y C -0.878 175.071 175.900 0.082 0.000 1.018 52 Y CA -1.360 56.754 58.100 0.023 0.000 1.050 52 Y CB 1.379 39.913 38.460 0.123 0.000 1.280 52 Y HN -0.272 nan 8.280 nan 0.000 0.474 53 K N 2.231 122.804 120.400 0.288 0.000 2.468 53 K HA 0.366 4.729 4.320 0.071 0.000 0.252 53 K C -1.798 174.983 176.600 0.302 0.000 0.932 53 K CA -0.786 55.620 56.287 0.199 0.000 0.794 53 K CB 2.297 34.852 32.500 0.091 0.000 1.241 53 K HN 0.988 nan 8.250 nan 0.000 0.428 54 N N 0.427 119.290 118.700 0.272 0.000 2.405 54 N HA 0.321 5.104 4.740 0.071 0.000 0.299 54 N C -0.263 175.354 175.510 0.177 0.000 1.075 54 N CA -0.547 52.652 53.050 0.249 0.000 0.884 54 N CB 1.533 40.158 38.487 0.230 0.000 1.194 54 N HN 0.507 nan 8.380 nan 0.000 0.491 55 T N -1.121 113.547 114.554 0.189 0.000 2.816 55 T HA 0.161 4.554 4.350 0.071 0.000 0.282 55 T C 0.085 174.849 174.700 0.107 0.000 0.993 55 T CA -0.814 61.375 62.100 0.148 0.000 0.994 55 T CB 0.910 69.893 68.868 0.191 0.000 1.025 55 T HN 0.248 nan 8.240 nan 0.000 0.529 56 Q N 1.321 121.161 119.800 0.067 0.000 2.293 56 Q HA 0.271 4.654 4.340 0.071 0.000 0.251 56 Q C -2.313 173.692 176.000 0.008 0.000 0.930 56 Q CA -1.728 54.098 55.803 0.039 0.000 0.893 56 Q CB 0.624 29.377 28.738 0.026 0.000 1.215 56 Q HN 0.512 nan 8.270 nan 0.000 0.425 57 P HA 0.002 nan 4.420 nan 0.000 0.264 57 P C -0.727 176.556 177.300 -0.029 0.000 1.183 57 P CA 0.537 63.651 63.100 0.023 0.000 0.763 57 P CB 0.416 32.138 31.700 0.036 0.000 0.807 58 I N 3.488 123.879 120.570 -0.299 0.000 2.406 58 I HA 0.324 4.536 4.170 0.071 0.000 0.290 58 I C 0.364 176.266 176.117 -0.359 0.000 0.999 58 I CA -0.867 60.207 61.300 -0.377 0.000 1.124 58 I CB 1.554 39.105 38.000 -0.747 0.000 1.289 58 I HN 0.397 nan 8.210 nan 0.000 0.441 59 M N 5.166 124.588 119.600 -0.297 0.000 2.227 59 M HA 0.083 4.606 4.480 0.071 0.000 0.349 59 M C 0.017 176.194 176.300 -0.206 0.000 1.443 59 M CA 0.214 55.169 55.300 -0.575 0.000 1.110 59 M CB 0.290 32.595 32.600 -0.492 0.000 1.773 59 M HN 0.472 nan 8.290 nan 0.000 0.463 60 D N 2.907 123.224 120.400 -0.138 0.000 2.411 60 D HA 0.153 4.835 4.640 0.071 0.000 0.251 60 D C 0.840 177.117 176.300 -0.040 0.000 1.201 60 D CA 0.026 54.054 54.000 0.047 0.000 0.996 60 D CB 1.374 42.225 40.800 0.085 0.000 1.101 60 D HN 0.677 nan 8.370 nan 0.000 0.504 61 T N -0.071 114.476 114.554 -0.012 0.000 2.737 61 T HA -0.219 4.174 4.350 0.071 0.000 0.269 61 T C 0.924 175.595 174.700 -0.048 0.000 1.040 61 T CA 1.748 63.832 62.100 -0.028 0.000 1.142 61 T CB -0.237 68.619 68.868 -0.020 0.000 0.861 61 T HN 0.527 nan 8.240 nan 0.000 0.456 62 D N 0.346 120.713 120.400 -0.055 0.000 2.319 62 D HA 0.232 4.914 4.640 0.071 0.000 0.230 62 D C 1.434 177.676 176.300 -0.096 0.000 1.094 62 D CA 0.620 54.581 54.000 -0.065 0.000 0.856 62 D CB -0.659 40.109 40.800 -0.052 0.000 0.915 62 D HN 0.483 nan 8.370 nan 0.000 0.517 63 G N -0.036 108.690 108.800 -0.124 0.000 2.176 63 G HA2 -0.286 3.717 3.960 0.071 0.000 0.253 63 G HA3 -0.286 3.717 3.960 0.071 0.000 0.253 63 G C 0.450 175.237 174.900 -0.189 0.000 0.979 63 G CA 0.486 45.489 45.100 -0.162 0.000 0.641 63 G HN 0.835 nan 8.290 nan 0.000 0.530 64 S N -0.813 114.787 115.700 -0.166 0.000 2.713 64 S HA 0.841 5.353 4.470 0.071 0.000 0.277 64 S C -0.147 174.236 174.600 -0.361 0.000 1.168 64 S CA -0.644 57.493 58.200 -0.105 0.000 0.994 64 S CB 1.619 64.795 63.200 -0.041 0.000 1.054 64 S HN 0.472 nan 8.310 nan 0.000 0.555 65 Y N -0.129 119.922 120.300 -0.415 0.000 2.587 65 Y HA 0.729 5.320 4.550 0.069 0.000 0.337 65 Y C -0.269 175.151 175.900 -0.799 0.000 1.065 65 Y CA -1.116 56.571 58.100 -0.689 0.000 1.126 65 Y CB 1.758 39.635 38.460 -0.972 0.000 1.279 65 Y HN 0.826 nan 8.280 nan 0.000 0.489 66 F N -1.221 118.554 119.950 -0.291 0.000 2.619 66 F HA 0.872 5.441 4.527 0.070 0.000 0.308 66 F C -2.206 173.712 175.800 0.197 0.000 1.097 66 F CA -1.330 56.672 58.000 0.002 0.000 0.953 66 F CB 0.876 39.859 39.000 -0.028 0.000 1.287 66 F HN 0.228 nan 8.300 nan 0.000 0.446 67 V N 2.568 122.715 119.914 0.389 0.000 2.971 67 V HA 0.481 4.644 4.120 0.071 0.000 0.309 67 V C -1.567 174.610 176.094 0.137 0.000 1.130 67 V CA -0.903 61.541 62.300 0.241 0.000 0.964 67 V CB 2.332 34.287 31.823 0.221 0.000 1.029 67 V HN 0.818 nan 8.190 nan 0.000 0.427 68 Y N 1.456 121.912 120.300 0.260 0.000 2.429 68 Y HA 0.687 5.280 4.550 0.071 0.000 0.342 68 Y C 0.373 176.396 175.900 0.204 0.000 1.004 68 Y CA -0.352 57.886 58.100 0.231 0.000 1.075 68 Y CB 2.290 40.885 38.460 0.226 0.000 1.214 68 Y HN 0.538 nan 8.280 nan 0.000 0.455 69 S N 3.277 119.212 115.700 0.392 0.000 2.647 69 S HA 0.460 4.972 4.470 0.071 0.000 0.300 69 S C -1.348 173.547 174.600 0.491 0.000 1.129 69 S CA -0.843 57.604 58.200 0.412 0.000 1.029 69 S CB 0.576 63.983 63.200 0.345 0.000 1.007 69 S HN 0.644 nan 8.310 nan 0.000 0.484 70 K N 4.297 124.913 120.400 0.361 0.000 2.307 70 K HA 0.571 4.934 4.320 0.071 0.000 0.263 70 K C -1.478 175.132 176.600 0.016 0.000 0.973 70 K CA -0.808 55.583 56.287 0.173 0.000 0.846 70 K CB 1.067 33.623 32.500 0.092 0.000 1.100 70 K HN 0.552 nan 8.250 nan 0.000 0.438 71 L N 4.860 125.885 121.223 -0.329 0.000 2.287 71 L HA 0.431 4.814 4.340 0.071 0.000 0.287 71 L C -1.226 175.403 176.870 -0.402 0.000 1.022 71 L CA -0.273 54.240 54.840 -0.544 0.000 0.814 71 L CB 1.184 42.408 42.059 -1.392 0.000 1.217 71 L HN 0.596 nan 8.230 nan 0.000 0.420 72 N N 4.777 123.332 118.700 -0.241 0.000 2.438 72 N HA 0.595 5.378 4.740 0.071 0.000 0.282 72 N C -0.869 174.523 175.510 -0.197 0.000 1.037 72 N CA -0.212 52.714 53.050 -0.208 0.000 0.942 72 N CB 2.166 40.575 38.487 -0.130 0.000 1.136 72 N HN 0.501 nan 8.380 nan 0.000 0.481 73 V N -0.614 119.174 119.914 -0.210 0.000 3.007 73 V HA 0.433 4.596 4.120 0.071 0.000 0.311 73 V C -0.360 175.686 176.094 -0.082 0.000 1.120 73 V CA -1.097 61.120 62.300 -0.138 0.000 0.980 73 V CB 2.265 33.986 31.823 -0.170 0.000 1.033 73 V HN 0.396 nan 8.190 nan 0.000 0.429 74 Q N 1.966 121.753 119.800 -0.023 0.000 2.364 74 Q HA 0.151 4.534 4.340 0.071 0.000 0.267 74 Q C 0.840 176.869 176.000 0.048 0.000 0.999 74 Q CA -0.065 55.739 55.803 0.001 0.000 0.886 74 Q CB 1.130 29.874 28.738 0.010 0.000 1.243 74 Q HN 0.829 nan 8.270 nan 0.000 0.415 75 K N 1.595 122.017 120.400 0.036 0.000 2.152 75 K HA -0.166 4.196 4.320 0.071 0.000 0.206 75 K C 1.731 178.400 176.600 0.115 0.000 1.048 75 K CA 1.707 58.041 56.287 0.077 0.000 0.933 75 K CB 0.114 32.638 32.500 0.041 0.000 0.721 75 K HN 0.692 nan 8.250 nan 0.000 0.447 76 S N -0.220 115.529 115.700 0.081 0.000 2.406 76 S HA -0.114 4.399 4.470 0.071 0.000 0.228 76 S C 1.754 176.426 174.600 0.120 0.000 1.020 76 S CA 1.211 59.453 58.200 0.070 0.000 0.965 76 S CB -0.400 62.830 63.200 0.050 0.000 0.798 76 S HN 0.406 nan 8.310 nan 0.000 0.488 77 N N -0.078 118.731 118.700 0.182 0.000 2.188 77 N HA -0.106 4.677 4.740 0.071 0.000 0.184 77 N C 1.704 177.485 175.510 0.452 0.000 1.018 77 N CA 1.148 54.382 53.050 0.307 0.000 0.858 77 N CB -0.229 38.448 38.487 0.317 0.000 0.989 77 N HN 0.725 nan 8.380 nan 0.000 0.426 78 W N 1.853 123.259 121.300 0.177 0.000 2.413 78 W HA -0.095 4.595 4.660 0.050 0.000 0.315 78 W C 1.231 177.770 176.519 0.034 0.000 1.186 78 W CA 1.012 58.455 57.345 0.164 0.000 1.326 78 W CB -0.155 29.296 29.460 -0.015 0.000 1.153 78 W HN 0.087 nan 8.180 nan 0.000 0.489 79 E N 0.469 120.535 120.200 -0.223 0.000 2.338 79 E HA -0.122 4.271 4.350 0.071 0.000 0.197 79 E C 2.149 178.585 176.600 -0.274 0.000 1.007 79 E CA 0.735 56.754 56.400 -0.636 0.000 0.849 79 E CB -0.193 29.273 29.700 -0.391 0.000 0.774 79 E HN 0.259 nan 8.360 nan 0.000 0.506 80 A N 0.405 123.181 122.820 -0.073 0.000 2.119 80 A HA 0.116 4.479 4.320 0.071 0.000 0.217 80 A C 1.833 179.412 177.584 -0.009 0.000 1.153 80 A CA 1.008 53.045 52.037 0.000 0.000 0.692 80 A CB -0.276 18.769 19.000 0.076 0.000 0.799 80 A HN 0.344 nan 8.150 nan 0.000 0.458 81 G N -0.913 107.861 108.800 -0.043 0.000 2.131 81 G HA2 -0.234 3.769 3.960 0.071 0.000 0.223 81 G HA3 -0.234 3.769 3.960 0.071 0.000 0.223 81 G C -0.096 174.767 174.900 -0.062 0.000 0.990 81 G CA 0.100 45.165 45.100 -0.058 0.000 0.671 81 G HN 0.604 nan 8.290 nan 0.000 0.521 82 N N 0.472 119.165 118.700 -0.013 0.000 2.415 82 N HA 0.474 5.257 4.740 0.071 0.000 0.248 82 N C 0.284 175.586 175.510 -0.348 0.000 1.271 82 N CA 0.906 53.825 53.050 -0.218 0.000 0.913 82 N CB 0.492 38.881 38.487 -0.162 0.000 1.129 82 N HN 0.125 nan 8.380 nan 0.000 0.444 83 T N 1.721 115.958 114.554 -0.527 0.000 2.767 83 T HA 0.420 4.813 4.350 0.071 0.000 0.288 83 T C -0.776 173.651 174.700 -0.456 0.000 0.963 83 T CA -0.190 61.717 62.100 -0.323 0.000 1.019 83 T CB -0.083 68.664 68.868 -0.202 0.000 0.923 83 T HN 0.183 nan 8.240 nan 0.000 0.468 84 F N 1.512 121.613 119.950 0.252 0.000 2.482 84 F HA 0.532 5.095 4.527 0.060 0.000 0.331 84 F C 0.819 176.850 175.800 0.385 0.000 1.115 84 F CA -0.840 57.393 58.000 0.389 0.000 0.955 84 F CB 1.957 41.245 39.000 0.479 0.000 1.136 84 F HN 0.334 nan 8.300 nan 0.000 0.452 85 T N 1.815 116.672 114.554 0.506 0.000 2.861 85 T HA 0.314 4.706 4.350 0.071 0.000 0.287 85 T C -1.328 173.376 174.700 0.007 0.000 1.003 85 T CA -0.567 61.671 62.100 0.231 0.000 0.977 85 T CB 1.475 70.412 68.868 0.115 0.000 0.996 85 T HN 0.778 nan 8.240 nan 0.000 0.448 86 c N 3.677 122.061 118.600 -0.360 0.000 2.251 86 c HA 0.711 5.324 4.570 0.071 0.000 0.323 86 c C 0.381 174.202 174.090 -0.448 0.000 1.241 86 c CA -0.313 55.522 56.329 -0.824 0.000 1.601 86 c CB -1.085 40.753 42.510 -1.120 0.000 2.251 86 c HN 0.844 nan 8.230 nan 0.000 0.488 87 S N 3.776 119.262 115.700 -0.357 0.000 2.508 87 S HA 0.721 5.234 4.470 0.071 0.000 0.284 87 S C -0.560 173.908 174.600 -0.220 0.000 1.192 87 S CA -0.428 57.657 58.200 -0.193 0.000 1.070 87 S CB 1.339 64.550 63.200 0.020 0.000 1.004 87 S HN 0.722 nan 8.310 nan 0.000 0.493 88 V N 4.556 124.323 119.914 -0.245 0.000 2.531 88 V HA 0.485 4.648 4.120 0.071 0.000 0.301 88 V C -1.107 174.923 176.094 -0.107 0.000 1.034 88 V CA -0.767 61.408 62.300 -0.208 0.000 0.865 88 V CB 1.625 33.280 31.823 -0.279 0.000 0.995 88 V HN 0.597 nan 8.190 nan 0.000 0.424 89 L N 5.060 126.257 121.223 -0.043 0.000 2.298 89 L HA 0.656 5.038 4.340 0.071 0.000 0.284 89 L C -0.373 176.480 176.870 -0.029 0.000 1.013 89 L CA 0.139 54.990 54.840 0.018 0.000 0.824 89 L CB 0.873 42.953 42.059 0.036 0.000 1.221 89 L HN 0.742 nan 8.230 nan 0.000 0.418 90 H N 2.701 121.672 119.070 -0.164 0.000 3.085 90 H HA 0.159 4.759 4.556 0.073 0.000 0.356 90 H C -0.003 175.092 175.328 -0.388 0.000 1.178 90 H CA -0.314 55.579 56.048 -0.259 0.000 1.214 90 H CB 2.015 31.604 29.762 -0.289 0.000 1.881 90 H HN 0.833 nan 8.280 nan 0.000 0.538 91 E N 1.977 121.575 120.200 -1.004 0.000 2.515 91 E HA -0.011 4.381 4.350 0.071 0.000 0.201 91 E C 0.943 177.214 176.600 -0.548 0.000 1.071 91 E CA 0.799 56.452 56.400 -1.246 0.000 0.880 91 E CB 0.126 29.333 29.700 -0.823 0.000 0.828 91 E HN 0.642 nan 8.360 nan 0.000 0.540 92 G N 1.010 109.744 108.800 -0.110 0.000 2.887 92 G HA2 0.150 4.153 3.960 0.071 0.000 0.211 92 G HA3 0.150 4.153 3.960 0.071 0.000 0.211 92 G C 0.615 175.589 174.900 0.124 0.000 1.152 92 G CA -0.354 44.827 45.100 0.135 0.000 0.769 92 G HN 0.045 nan 8.290 nan 0.000 0.541 93 L N 0.183 121.471 121.223 0.109 0.000 2.399 93 L HA 0.327 4.709 4.340 0.071 0.000 0.266 93 L C 0.557 177.531 176.870 0.172 0.000 1.114 93 L CA -1.236 53.675 54.840 0.118 0.000 0.804 93 L CB 0.862 42.967 42.059 0.076 0.000 1.146 93 L HN 0.168 nan 8.230 nan 0.000 0.451 94 H N 3.322 122.438 119.070 0.078 0.000 3.070 94 H HA -0.063 4.537 4.556 0.073 0.000 0.313 94 H C 0.544 175.932 175.328 0.100 0.000 0.997 94 H CA 0.591 56.685 56.048 0.076 0.000 1.438 94 H CB 0.131 29.917 29.762 0.040 0.000 1.455 94 H HN 0.549 nan 8.280 nan 0.000 0.575 95 N N 3.847 122.417 118.700 -0.217 0.000 2.681 95 N HA -0.302 4.481 4.740 0.071 0.000 0.250 95 N C -0.505 175.054 175.510 0.081 0.000 1.133 95 N CA 1.643 54.614 53.050 -0.131 0.000 0.732 95 N CB -1.715 36.732 38.487 -0.067 0.000 1.107 95 N HN 0.998 nan 8.380 nan 0.000 0.559 96 H N -2.914 116.155 119.070 -0.000 0.000 2.899 96 H HA -0.227 4.370 4.556 0.070 0.000 0.282 96 H C 0.189 175.573 175.328 0.093 0.000 1.198 96 H CA 1.353 57.413 56.048 0.021 0.000 1.140 96 H CB -1.404 28.347 29.762 -0.020 0.000 1.317 96 H HN 0.657 nan 8.280 nan 0.000 0.375 97 H N -0.587 118.540 119.070 0.095 0.000 3.064 97 H HA 0.510 5.112 4.556 0.078 0.000 0.352 97 H C -1.371 173.968 175.328 0.019 0.000 1.260 97 H CA 0.402 56.470 56.048 0.034 0.000 1.160 97 H CB 3.108 32.885 29.762 0.025 0.000 1.879 97 H HN 0.160 nan 8.280 nan 0.000 0.544 98 T N 2.097 116.086 114.554 -0.941 0.000 2.786 98 T HA 0.387 4.780 4.350 0.071 0.000 0.316 98 T C -1.729 172.567 174.700 -0.673 0.000 1.503 98 T CA -0.573 61.165 62.100 -0.603 0.000 1.019 98 T CB 1.762 70.461 68.868 -0.282 0.000 1.415 98 T HN 0.701 nan 8.240 nan 0.000 0.496 99 E N 1.395 121.394 120.200 -0.335 0.000 2.356 99 E HA 0.541 4.933 4.350 0.071 0.000 0.275 99 E C -1.342 175.178 176.600 -0.133 0.000 0.904 99 E CA -1.104 55.170 56.400 -0.210 0.000 0.757 99 E CB 2.041 31.695 29.700 -0.077 0.000 1.232 99 E HN 0.217 nan 8.360 nan 0.000 0.442 100 K N 1.370 121.698 120.400 -0.120 0.000 2.507 100 K HA 0.474 4.837 4.320 0.071 0.000 0.251 100 K C -1.155 175.447 176.600 0.003 0.000 0.943 100 K CA -0.574 55.678 56.287 -0.059 0.000 0.794 100 K CB 2.290 34.743 32.500 -0.078 0.000 1.188 100 K HN 0.380 nan 8.250 nan 0.000 0.428 101 S N 2.264 118.001 115.700 0.061 0.000 2.608 101 S HA 0.606 5.118 4.470 0.071 0.000 0.291 101 S C -0.470 174.256 174.600 0.209 0.000 1.146 101 S CA -0.732 57.550 58.200 0.136 0.000 1.043 101 S CB 1.234 64.491 63.200 0.095 0.000 1.037 101 S HN 0.399 nan 8.310 nan 0.000 0.520 102 L N 1.629 123.053 121.223 0.335 0.000 2.401 102 L HA 0.732 5.115 4.340 0.071 0.000 0.266 102 L C -0.691 176.457 176.870 0.463 0.000 0.991 102 L CA -0.275 54.827 54.840 0.437 0.000 0.818 102 L CB 2.148 44.560 42.059 0.589 0.000 1.321 102 L HN 0.707 nan 8.230 nan 0.000 0.413 103 S N 0.629 116.526 115.700 0.328 0.000 2.537 103 S HA 0.374 4.887 4.470 0.071 0.000 0.270 103 S C -0.963 173.479 174.600 -0.264 0.000 1.142 103 S CA -0.613 57.622 58.200 0.058 0.000 0.870 103 S CB 1.183 64.391 63.200 0.013 0.000 1.112 103 S HN 0.760 nan 8.310 nan 0.000 0.466 104 H N 0.000 118.541 119.070 -0.881 0.000 2.539 104 H HA 0.000 4.600 4.556 0.073 0.000 0.296 104 H CA 0.000 55.474 56.048 -0.957 0.000 1.023 104 H CB 0.000 29.035 29.762 -1.211 0.000 1.292 104 H HN 0.000 nan 8.280 nan 0.000 0.496