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 3dr0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADAAAGAQVF AANCAACHAG GNNAVMPTKT LKADALKTYL AGYKDGSKSL DATA SEQUENCE EEAVAYQVTN GQGAMPAFGG RLSDADIANV AAYIADQAEN NKW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 0.183 120.589 120.400 0.010 0.000 2.464 2 D HA 0.602 5.173 4.640 -0.115 0.000 0.243 2 D C 0.965 177.274 176.300 0.015 0.000 1.104 2 D CA 0.329 54.333 54.000 0.006 0.000 0.883 2 D CB 1.320 42.119 40.800 -0.001 0.000 1.050 2 D HN 0.785 nan 8.370 nan 0.000 0.524 3 A N 3.510 126.348 122.820 0.029 0.000 1.940 3 A HA -0.056 4.195 4.320 -0.115 0.000 0.219 3 A C 2.104 179.726 177.584 0.063 0.000 1.176 3 A CA 1.877 53.962 52.037 0.080 0.000 0.631 3 A CB -0.424 18.617 19.000 0.068 0.000 0.814 3 A HN 0.600 nan 8.150 nan 0.000 0.446 4 A N -0.099 122.728 122.820 0.012 0.000 1.877 4 A HA 0.133 4.383 4.320 -0.115 0.000 0.216 4 A C 2.515 180.049 177.584 -0.083 0.000 1.186 4 A CA 2.163 54.182 52.037 -0.030 0.000 0.620 4 A CB -1.051 17.936 19.000 -0.022 0.000 0.822 4 A HN 1.107 nan 8.150 nan 0.000 0.443 5 A N -0.543 122.243 122.820 -0.056 0.000 1.933 5 A HA 0.124 4.375 4.320 -0.115 0.000 0.218 5 A C 2.373 179.897 177.584 -0.100 0.000 1.175 5 A CA 1.839 53.838 52.037 -0.063 0.000 0.628 5 A CB -1.337 17.644 19.000 -0.032 0.000 0.814 5 A HN 0.779 nan 8.150 nan 0.000 0.444 6 G N -0.550 108.192 108.800 -0.097 0.000 2.448 6 G HA2 0.017 3.908 3.960 -0.115 0.000 0.219 6 G HA3 0.017 3.908 3.960 -0.115 0.000 0.219 6 G C 1.633 176.270 174.900 -0.438 0.000 1.127 6 G CA 1.262 46.291 45.100 -0.118 0.000 0.766 6 G HN 0.781 nan 8.290 nan 0.000 0.552 7 A N 0.466 122.811 122.820 -0.790 0.000 1.972 7 A HA -0.087 4.164 4.320 -0.115 0.000 0.219 7 A C 2.329 179.689 177.584 -0.374 0.000 1.169 7 A CA 1.910 53.296 52.037 -1.085 0.000 0.635 7 A CB -0.316 18.264 19.000 -0.700 0.000 0.810 7 A HN 0.476 nan 8.150 nan 0.000 0.446 8 Q N -0.598 119.076 119.800 -0.210 0.000 2.049 8 Q HA -0.071 4.200 4.340 -0.115 0.000 0.198 8 Q C 2.093 178.066 176.000 -0.045 0.000 0.971 8 Q CA 1.487 57.238 55.803 -0.087 0.000 0.833 8 Q CB -0.365 28.334 28.738 -0.065 0.000 0.896 8 Q HN 0.458 nan 8.270 nan 0.000 0.434 9 V N 0.693 120.575 119.914 -0.053 0.000 2.332 9 V HA -0.266 3.784 4.120 -0.115 0.000 0.248 9 V C 1.917 178.007 176.094 -0.005 0.000 1.055 9 V CA 1.844 64.126 62.300 -0.029 0.000 1.038 9 V CB -0.590 31.216 31.823 -0.028 0.000 0.651 9 V HN 0.304 nan 8.190 nan 0.000 0.450 10 F N 1.250 121.121 119.950 -0.131 0.000 2.102 10 F HA -0.108 4.386 4.527 -0.055 0.000 0.298 10 F C 2.326 178.119 175.800 -0.011 0.000 1.105 10 F CA 1.351 59.325 58.000 -0.044 0.000 1.239 10 F CB -0.530 38.485 39.000 0.025 0.000 0.991 10 F HN 0.071 nan 8.300 nan 0.000 0.474 11 A N 0.232 123.186 122.820 0.223 0.000 1.908 11 A HA -0.133 4.118 4.320 -0.115 0.000 0.218 11 A C 2.348 179.953 177.584 0.035 0.000 1.181 11 A CA 1.969 54.093 52.037 0.146 0.000 0.627 11 A CB -1.540 17.518 19.000 0.096 0.000 0.818 11 A HN 0.478 nan 8.150 nan 0.000 0.445 12 A N -1.041 121.781 122.820 0.003 0.000 2.016 12 A HA -0.043 4.208 4.320 -0.115 0.000 0.217 12 A C 1.783 179.349 177.584 -0.029 0.000 1.162 12 A CA 1.443 53.474 52.037 -0.009 0.000 0.662 12 A CB -0.214 18.783 19.000 -0.005 0.000 0.812 12 A HN 0.595 nan 8.150 nan 0.000 0.450 13 N N -2.287 116.358 118.700 -0.093 0.000 2.211 13 N HA 0.057 4.728 4.740 -0.115 0.000 0.216 13 N C 0.724 176.113 175.510 -0.203 0.000 1.240 13 N CA 0.911 53.901 53.050 -0.101 0.000 0.895 13 N CB 0.726 39.116 38.487 -0.160 0.000 1.102 13 N HN 0.489 nan 8.380 nan 0.000 0.498 14 C N -0.093 118.963 119.300 -0.407 0.000 3.294 14 C HA 0.427 4.818 4.460 -0.115 0.000 0.441 14 C C 2.518 177.183 174.990 -0.542 0.000 1.364 14 C CA -0.136 58.515 59.018 -0.611 0.000 2.059 14 C CB -0.309 26.694 27.740 -1.228 0.000 2.925 14 C HN 0.353 nan 8.230 nan 0.000 0.633 15 A N 1.380 123.942 122.820 -0.429 0.000 2.121 15 A HA 0.229 4.480 4.320 -0.115 0.000 0.218 15 A C 2.265 179.831 177.584 -0.030 0.000 1.154 15 A CA 1.673 53.671 52.037 -0.065 0.000 0.679 15 A CB -0.600 18.490 19.000 0.150 0.000 0.795 15 A HN 0.579 nan 8.150 nan 0.000 0.458 16 A N -1.188 121.590 122.820 -0.070 0.000 1.948 16 A HA -0.213 4.038 4.320 -0.115 0.000 0.220 16 A C 2.052 179.584 177.584 -0.086 0.000 1.177 16 A CA 1.979 53.984 52.037 -0.053 0.000 0.636 16 A CB -0.867 18.107 19.000 -0.043 0.000 0.815 16 A HN 0.638 nan 8.150 nan 0.000 0.449 17 C N -2.886 116.319 119.300 -0.158 0.000 3.188 17 C HA 0.306 4.697 4.460 -0.115 0.000 0.315 17 C C 1.137 175.915 174.990 -0.353 0.000 1.285 17 C CA -0.221 58.626 59.018 -0.286 0.000 1.729 17 C CB -0.670 26.819 27.740 -0.418 0.000 2.257 17 C HN 0.660 nan 8.230 nan 0.000 0.645 18 H N 0.497 119.527 119.070 -0.066 0.000 2.575 18 H HA 0.396 4.883 4.556 -0.116 0.000 0.256 18 H C 0.742 176.125 175.328 0.092 0.000 1.162 18 H CA 0.079 56.114 56.048 -0.021 0.000 0.969 18 H CB -0.066 29.699 29.762 0.005 0.000 1.796 18 H HN 0.350 nan 8.280 nan 0.000 0.607 19 A N 0.403 123.327 122.820 0.173 0.000 2.565 19 A HA 0.336 4.587 4.320 -0.115 0.000 0.237 19 A C 1.612 179.251 177.584 0.091 0.000 1.053 19 A CA 1.124 53.274 52.037 0.188 0.000 0.755 19 A CB -0.289 18.780 19.000 0.115 0.000 0.980 19 A HN 0.688 nan 8.150 nan 0.000 0.506 20 G N 0.894 109.760 108.800 0.109 0.000 2.168 20 G HA2 0.113 4.004 3.960 -0.115 0.000 0.263 20 G HA3 0.113 4.004 3.960 -0.115 0.000 0.263 20 G C 1.720 176.500 174.900 -0.201 0.000 0.977 20 G CA 1.092 46.225 45.100 0.055 0.000 0.659 20 G HN 2.874 nan 8.290 nan 0.000 0.533 21 G N -1.424 106.978 108.800 -0.663 0.000 2.148 21 G HA2 -0.318 3.572 3.960 -0.115 0.000 0.254 21 G HA3 -0.318 3.572 3.960 -0.115 0.000 0.254 21 G C 0.417 174.916 174.900 -0.669 0.000 0.981 21 G CA 0.970 45.154 45.100 -1.526 0.000 0.670 21 G HN 0.935 nan 8.290 nan 0.000 0.528 22 N N -0.032 118.513 118.700 -0.259 0.000 2.620 22 N HA 0.483 5.154 4.740 -0.115 0.000 0.307 22 N C -0.316 175.221 175.510 0.044 0.000 1.316 22 N CA -0.512 52.480 53.050 -0.096 0.000 0.931 22 N CB 0.374 38.826 38.487 -0.058 0.000 1.116 22 N HN 0.195 nan 8.380 nan 0.000 0.573 23 N N -0.286 118.425 118.700 0.018 0.000 2.571 23 N HA 0.301 4.972 4.740 -0.115 0.000 0.286 23 N C -0.520 174.946 175.510 -0.073 0.000 1.138 23 N CA -0.322 52.720 53.050 -0.013 0.000 0.859 23 N CB 1.371 39.884 38.487 0.043 0.000 1.414 23 N HN 0.498 nan 8.380 nan 0.000 0.529 24 A N 2.431 125.181 122.820 -0.117 0.000 2.067 24 A HA 0.001 4.252 4.320 -0.115 0.000 0.219 24 A C 1.492 179.026 177.584 -0.083 0.000 1.158 24 A CA 1.420 53.406 52.037 -0.086 0.000 0.661 24 A CB 0.124 19.070 19.000 -0.088 0.000 0.801 24 A HN 0.425 nan 8.150 nan 0.000 0.452 25 V N -1.392 118.458 119.914 -0.108 0.000 2.581 25 V HA 0.157 4.208 4.120 -0.115 0.000 0.240 25 V C 1.065 177.118 176.094 -0.068 0.000 1.054 25 V CA 0.973 63.221 62.300 -0.087 0.000 1.076 25 V CB -0.249 31.513 31.823 -0.102 0.000 0.748 25 V HN 0.499 nan 8.190 nan 0.000 0.474 26 M N 1.361 120.918 119.600 -0.071 0.000 1.987 26 M HA 0.318 4.729 4.480 -0.115 0.000 0.298 26 M C -2.045 174.217 176.300 -0.063 0.000 0.892 26 M CA -1.516 53.743 55.300 -0.068 0.000 0.885 26 M CB 2.527 35.080 32.600 -0.079 0.000 1.469 26 M HN 0.016 nan 8.290 nan 0.000 0.389 27 P HA -0.134 nan 4.420 nan 0.000 0.220 27 P C 1.189 178.477 177.300 -0.021 0.000 1.148 27 P CA 1.516 64.597 63.100 -0.031 0.000 0.803 27 P CB -0.303 31.385 31.700 -0.020 0.000 0.782 28 T N -2.921 111.607 114.554 -0.044 0.000 2.951 28 T HA -0.013 4.268 4.350 -0.115 0.000 0.268 28 T C 1.196 175.878 174.700 -0.030 0.000 1.073 28 T CA 0.653 62.744 62.100 -0.016 0.000 1.134 28 T CB -0.593 68.253 68.868 -0.036 0.000 0.884 28 T HN 0.099 nan 8.240 nan 0.000 0.479 29 K N 3.601 123.932 120.400 -0.115 0.000 2.518 29 K HA 0.205 4.456 4.320 -0.115 0.000 0.244 29 K C 0.546 177.173 176.600 0.044 0.000 1.232 29 K CA -0.267 55.971 56.287 -0.082 0.000 1.189 29 K CB 0.226 32.623 32.500 -0.173 0.000 1.737 29 K HN 0.580 nan 8.250 nan 0.000 0.333 30 T N -2.550 112.040 114.554 0.059 0.000 2.770 30 T HA 0.231 4.512 4.350 -0.115 0.000 0.281 30 T C 0.997 175.679 174.700 -0.030 0.000 0.981 30 T CA -0.667 61.440 62.100 0.011 0.000 0.955 30 T CB 0.625 69.480 68.868 -0.021 0.000 1.060 30 T HN 0.277 nan 8.240 nan 0.000 0.531 31 L N -0.038 121.075 121.223 -0.184 0.000 2.728 31 L HA 0.301 4.572 4.340 -0.115 0.000 0.235 31 L C 0.442 177.299 176.870 -0.020 0.000 1.197 31 L CA -0.514 54.221 54.840 -0.176 0.000 0.992 31 L CB -0.407 41.433 42.059 -0.366 0.000 1.263 31 L HN 0.396 nan 8.230 nan 0.000 0.484 32 K N 0.356 120.754 120.400 -0.003 0.000 2.087 32 K HA 0.424 4.675 4.320 -0.115 0.000 0.255 32 K C 1.063 177.757 176.600 0.156 0.000 0.988 32 K CA -0.058 56.312 56.287 0.138 0.000 0.915 32 K CB 1.501 34.054 32.500 0.089 0.000 1.043 32 K HN -0.097 nan 8.250 nan 0.000 0.457 33 A N 1.689 124.609 122.820 0.167 0.000 1.940 33 A HA -0.230 4.021 4.320 -0.115 0.000 0.219 33 A C 1.538 179.220 177.584 0.163 0.000 1.176 33 A CA 2.189 54.330 52.037 0.173 0.000 0.631 33 A CB -0.539 18.544 19.000 0.138 0.000 0.814 33 A HN 0.849 nan 8.150 nan 0.000 0.446 34 D N 0.504 120.970 120.400 0.110 0.000 2.097 34 D HA -0.047 4.524 4.640 -0.115 0.000 0.197 34 D C 1.915 178.255 176.300 0.066 0.000 0.984 34 D CA 1.652 55.692 54.000 0.067 0.000 0.826 34 D CB -0.949 39.880 40.800 0.048 0.000 0.973 34 D HN 0.377 nan 8.370 nan 0.000 0.460 35 A N 0.803 123.694 122.820 0.118 0.000 1.898 35 A HA -0.010 4.240 4.320 -0.115 0.000 0.216 35 A C 2.630 180.351 177.584 0.228 0.000 1.181 35 A CA 1.150 53.306 52.037 0.198 0.000 0.620 35 A CB -0.948 18.201 19.000 0.249 0.000 0.819 35 A HN 0.265 nan 8.150 nan 0.000 0.442 36 L N -0.941 120.417 121.223 0.225 0.000 2.042 36 L HA -0.197 4.074 4.340 -0.115 0.000 0.210 36 L C 2.570 179.663 176.870 0.371 0.000 1.076 36 L CA 1.839 56.853 54.840 0.291 0.000 0.749 36 L CB -0.332 41.867 42.059 0.232 0.000 0.893 36 L HN 0.291 nan 8.230 nan 0.000 0.432 37 K N -0.463 120.090 120.400 0.256 0.000 2.211 37 K HA -0.092 4.159 4.320 -0.115 0.000 0.203 37 K C 1.924 178.460 176.600 -0.107 0.000 1.050 37 K CA 1.317 57.577 56.287 -0.044 0.000 0.945 37 K CB -0.118 32.289 32.500 -0.155 0.000 0.732 37 K HN 0.156 nan 8.250 nan 0.000 0.451 38 T N -0.710 113.753 114.554 -0.151 0.000 2.851 38 T HA -0.035 4.246 4.350 -0.115 0.000 0.262 38 T C 0.945 175.427 174.700 -0.363 0.000 1.043 38 T CA 1.276 63.150 62.100 -0.375 0.000 1.140 38 T CB -0.199 68.251 68.868 -0.697 0.000 0.872 38 T HN 0.163 nan 8.240 nan 0.000 0.446 39 Y N -0.214 120.125 120.300 0.065 0.000 2.558 39 Y HA 0.468 4.947 4.550 -0.119 0.000 0.273 39 Y C 0.502 176.453 175.900 0.086 0.000 1.100 39 Y CA -1.178 56.962 58.100 0.066 0.000 1.276 39 Y CB -0.030 38.468 38.460 0.064 0.000 1.196 39 Y HN 0.072 nan 8.280 nan 0.000 0.527 40 L N 1.724 123.105 121.223 0.262 0.000 2.313 40 L HA 0.569 4.840 4.340 -0.115 0.000 0.282 40 L C 0.452 177.432 176.870 0.183 0.000 1.092 40 L CA -1.008 53.968 54.840 0.226 0.000 0.831 40 L CB -0.126 42.075 42.059 0.236 0.000 1.159 40 L HN 0.149 nan 8.230 nan 0.000 0.442 41 A N 4.151 127.055 122.820 0.141 0.000 2.561 41 A HA 0.431 4.681 4.320 -0.115 0.000 0.234 41 A C 1.477 179.104 177.584 0.071 0.000 1.055 41 A CA 0.652 52.740 52.037 0.085 0.000 0.756 41 A CB -0.647 18.391 19.000 0.063 0.000 0.986 41 A HN 1.827 nan 8.150 nan 0.000 0.505 42 G N 0.664 109.482 108.800 0.031 0.000 3.909 42 G HA2 -0.413 3.477 3.960 -0.115 0.000 0.218 42 G HA3 -0.413 3.477 3.960 -0.115 0.000 0.218 42 G C 1.191 176.153 174.900 0.103 0.000 1.404 42 G CA 1.316 46.433 45.100 0.028 0.000 0.905 42 G HN 1.547 nan 8.290 nan 0.000 0.589 43 Y N 3.291 123.590 120.300 -0.001 0.000 2.181 43 Y HA -0.050 4.432 4.550 -0.113 0.000 0.288 43 Y C 2.934 178.834 175.900 -0.001 0.000 1.146 43 Y CA 2.610 60.713 58.100 0.006 0.000 1.164 43 Y CB -0.279 38.194 38.460 0.023 0.000 0.982 43 Y HN 0.597 nan 8.280 nan 0.000 0.515 44 K N -0.367 120.028 120.400 -0.009 0.000 2.209 44 K HA -0.137 4.114 4.320 -0.115 0.000 0.204 44 K C 0.463 176.975 176.600 -0.147 0.000 1.048 44 K CA 1.848 58.056 56.287 -0.133 0.000 0.940 44 K CB -0.336 32.145 32.500 -0.032 0.000 0.729 44 K HN 0.430 nan 8.250 nan 0.000 0.451 45 D N -1.256 119.090 120.400 -0.090 0.000 2.513 45 D HA 0.146 4.717 4.640 -0.115 0.000 0.222 45 D C 0.777 177.039 176.300 -0.065 0.000 1.210 45 D CA 0.114 54.070 54.000 -0.073 0.000 0.825 45 D CB 0.498 41.273 40.800 -0.043 0.000 1.037 45 D HN 0.321 nan 8.370 nan 0.000 0.506 46 G N 0.710 109.467 108.800 -0.073 0.000 2.160 46 G HA2 -0.330 3.561 3.960 -0.115 0.000 0.251 46 G HA3 -0.330 3.561 3.960 -0.115 0.000 0.251 46 G C 0.979 175.869 174.900 -0.016 0.000 1.008 46 G CA 0.760 45.833 45.100 -0.045 0.000 0.724 46 G HN 0.700 nan 8.290 nan 0.000 0.514 47 S N -1.704 113.990 115.700 -0.009 0.000 2.503 47 S HA 0.438 4.839 4.470 -0.115 0.000 0.215 47 S C 0.757 175.359 174.600 0.003 0.000 1.003 47 S CA 0.836 59.031 58.200 -0.009 0.000 0.910 47 S CB 0.737 63.923 63.200 -0.023 0.000 0.790 47 S HN 0.594 nan 8.310 nan 0.000 0.514 48 K N 1.519 121.938 120.400 0.032 0.000 2.508 48 K HA 0.459 4.710 4.320 -0.115 0.000 0.260 48 K C -0.756 175.908 176.600 0.106 0.000 0.949 48 K CA -0.527 55.790 56.287 0.049 0.000 0.834 48 K CB 2.150 34.669 32.500 0.031 0.000 1.365 48 K HN 0.252 nan 8.250 nan 0.000 0.437 49 S N 0.802 116.553 115.700 0.086 0.000 2.589 49 S HA 0.021 4.422 4.470 -0.115 0.000 0.265 49 S C 1.165 175.820 174.600 0.090 0.000 1.342 49 S CA -0.546 57.716 58.200 0.104 0.000 1.005 49 S CB 0.538 63.770 63.200 0.053 0.000 0.909 49 S HN 0.636 nan 8.310 nan 0.000 0.555 50 L N 1.117 122.348 121.223 0.013 0.000 2.012 50 L HA -0.091 4.180 4.340 -0.115 0.000 0.210 50 L C 2.604 179.377 176.870 -0.162 0.000 1.073 50 L CA 2.464 57.108 54.840 -0.326 0.000 0.748 50 L CB -1.322 40.358 42.059 -0.633 0.000 0.891 50 L HN 1.036 nan 8.230 nan 0.000 0.431 51 E N -0.711 119.441 120.200 -0.080 0.000 2.051 51 E HA -0.242 4.039 4.350 -0.115 0.000 0.192 51 E C 1.901 178.505 176.600 0.008 0.000 0.991 51 E CA 1.558 57.938 56.400 -0.034 0.000 0.799 51 E CB -0.133 29.557 29.700 -0.017 0.000 0.748 51 E HN 0.671 nan 8.360 nan 0.000 0.449 52 E N 0.247 120.462 120.200 0.025 0.000 2.106 52 E HA -0.180 4.101 4.350 -0.115 0.000 0.192 52 E C 2.111 178.762 176.600 0.085 0.000 0.984 52 E CA 0.883 57.317 56.400 0.057 0.000 0.806 52 E CB -0.162 29.569 29.700 0.051 0.000 0.750 52 E HN 0.360 nan 8.360 nan 0.000 0.458 53 A N 1.444 124.302 122.820 0.063 0.000 1.930 53 A HA -0.108 4.143 4.320 -0.115 0.000 0.217 53 A C 2.574 180.223 177.584 0.110 0.000 1.175 53 A CA 1.069 53.159 52.037 0.088 0.000 0.627 53 A CB -0.611 18.444 19.000 0.091 0.000 0.815 53 A HN 0.104 nan 8.150 nan 0.000 0.443 54 V N -0.122 119.821 119.914 0.048 0.000 2.307 54 V HA -0.228 3.822 4.120 -0.115 0.000 0.245 54 V C 3.065 179.211 176.094 0.086 0.000 1.045 54 V CA 1.838 64.169 62.300 0.051 0.000 1.024 54 V CB -1.249 30.579 31.823 0.008 0.000 0.651 54 V HN 0.607 nan 8.190 nan 0.000 0.449 55 A N -0.932 121.941 122.820 0.088 0.000 1.908 55 A HA -0.306 3.945 4.320 -0.115 0.000 0.218 55 A C 2.167 179.826 177.584 0.125 0.000 1.181 55 A CA 2.315 54.408 52.037 0.093 0.000 0.627 55 A CB -0.819 18.231 19.000 0.084 0.000 0.818 55 A HN 0.648 nan 8.150 nan 0.000 0.445 56 Y N 0.057 120.383 120.300 0.044 0.000 2.163 56 Y HA -0.229 4.251 4.550 -0.117 0.000 0.288 56 Y C 2.663 178.601 175.900 0.063 0.000 1.136 56 Y CA 2.388 60.518 58.100 0.051 0.000 1.147 56 Y CB -0.331 38.158 38.460 0.049 0.000 0.987 56 Y HN 0.447 nan 8.280 nan 0.000 0.509 57 Q N -0.109 119.830 119.800 0.232 0.000 2.061 57 Q HA -0.159 4.112 4.340 -0.115 0.000 0.204 57 Q C 2.078 178.139 176.000 0.102 0.000 0.984 57 Q CA 2.514 58.412 55.803 0.158 0.000 0.846 57 Q CB -0.611 28.221 28.738 0.157 0.000 0.902 57 Q HN 0.391 nan 8.270 nan 0.000 0.421 58 V N 0.025 119.996 119.914 0.096 0.000 2.358 58 V HA -0.257 3.794 4.120 -0.115 0.000 0.246 58 V C 2.212 178.394 176.094 0.146 0.000 1.047 58 V CA 2.151 64.522 62.300 0.119 0.000 1.035 58 V CB -0.948 30.893 31.823 0.030 0.000 0.658 58 V HN 0.489 nan 8.190 nan 0.000 0.452 59 T N 0.483 115.061 114.554 0.039 0.000 2.708 59 T HA -0.150 4.131 4.350 -0.115 0.000 0.266 59 T C 1.639 176.303 174.700 -0.060 0.000 1.037 59 T CA 1.755 63.848 62.100 -0.012 0.000 1.146 59 T CB -0.242 68.576 68.868 -0.083 0.000 0.865 59 T HN 0.456 nan 8.240 nan 0.000 0.435 60 N N -0.011 118.602 118.700 -0.145 0.000 2.294 60 N HA 0.246 4.917 4.740 -0.115 0.000 0.186 60 N C 1.045 176.516 175.510 -0.066 0.000 1.107 60 N CA 0.658 53.605 53.050 -0.172 0.000 0.884 60 N CB 0.718 38.969 38.487 -0.393 0.000 1.030 60 N HN 0.505 nan 8.380 nan 0.000 0.482 61 G N 1.454 110.256 108.800 0.003 0.000 2.860 61 G HA2 -0.253 3.638 3.960 -0.115 0.000 0.553 61 G HA3 -0.253 3.638 3.960 -0.115 0.000 0.553 61 G C -0.634 174.293 174.900 0.045 0.000 1.439 61 G CA -0.359 44.764 45.100 0.039 0.000 0.879 61 G HN 0.372 nan 8.290 nan 0.000 0.545 62 Q N 0.077 119.908 119.800 0.052 0.000 2.605 62 Q HA 0.506 4.776 4.340 -0.115 0.000 0.228 62 Q C 0.813 176.833 176.000 0.033 0.000 0.805 62 Q CA 0.688 56.523 55.803 0.053 0.000 0.894 62 Q CB 0.418 29.203 28.738 0.079 0.000 1.469 62 Q HN 2.804 nan 8.270 nan 0.000 0.445 63 G N 2.344 111.154 108.800 0.017 0.000 2.596 63 G HA2 -0.453 3.438 3.960 -0.115 0.000 0.304 63 G HA3 -0.453 3.438 3.960 -0.115 0.000 0.304 63 G C 0.743 175.639 174.900 -0.006 0.000 1.189 63 G CA 0.522 45.623 45.100 0.003 0.000 0.986 63 G HN 1.238 nan 8.290 nan 0.000 0.548 64 A N -0.528 122.287 122.820 -0.009 0.000 2.239 64 A HA 0.490 4.740 4.320 -0.115 0.000 0.209 64 A C 1.459 179.039 177.584 -0.006 0.000 1.171 64 A CA 1.987 54.013 52.037 -0.019 0.000 0.768 64 A CB -0.180 18.803 19.000 -0.029 0.000 0.790 64 A HN 1.419 nan 8.150 nan 0.000 0.478 65 M N 1.611 121.226 119.600 0.025 0.000 2.156 65 M HA 0.374 4.785 4.480 -0.115 0.000 0.345 65 M C -2.799 173.535 176.300 0.056 0.000 1.398 65 M CA -3.284 52.063 55.300 0.079 0.000 1.148 65 M CB 0.246 32.920 32.600 0.123 0.000 1.663 65 M HN -0.151 nan 8.290 nan 0.000 0.464 66 P HA 0.209 nan 4.420 nan 0.000 0.269 66 P C -1.204 176.023 177.300 -0.122 0.000 1.215 66 P CA -0.214 62.797 63.100 -0.148 0.000 0.780 66 P CB 0.328 31.781 31.700 -0.412 0.000 0.898 67 A N 1.597 124.305 122.820 -0.188 0.000 2.388 67 A HA 0.381 4.632 4.320 -0.115 0.000 0.257 67 A C -0.156 177.247 177.584 -0.302 0.000 1.095 67 A CA 0.048 52.014 52.037 -0.118 0.000 0.791 67 A CB -0.599 18.343 19.000 -0.098 0.000 1.029 67 A HN 0.526 nan 8.150 nan 0.000 0.489 68 F N 1.016 120.948 119.950 -0.030 0.000 2.746 68 F HA 0.231 4.693 4.527 -0.108 0.000 0.320 68 F C 2.085 177.870 175.800 -0.025 0.000 1.097 68 F CA 0.358 58.343 58.000 -0.024 0.000 1.195 68 F CB 0.356 39.347 39.000 -0.015 0.000 1.056 68 F HN 0.685 nan 8.300 nan 0.000 0.562 69 G N 0.318 109.176 108.800 0.097 0.000 2.448 69 G HA2 -0.130 3.761 3.960 -0.115 0.000 0.219 69 G HA3 -0.130 3.761 3.960 -0.115 0.000 0.219 69 G C 1.890 176.808 174.900 0.030 0.000 1.127 69 G CA 1.054 46.183 45.100 0.049 0.000 0.766 69 G HN 0.478 nan 8.290 nan 0.000 0.552 70 G N 0.128 108.934 108.800 0.010 0.000 2.411 70 G HA2 -0.033 3.858 3.960 -0.115 0.000 0.213 70 G HA3 -0.033 3.858 3.960 -0.115 0.000 0.213 70 G C 1.892 176.800 174.900 0.013 0.000 1.166 70 G CA 0.243 45.342 45.100 -0.001 0.000 0.802 70 G HN 0.403 nan 8.290 nan 0.000 0.533 71 R N -0.751 119.765 120.500 0.027 0.000 2.119 71 R HA 0.258 4.529 4.340 -0.115 0.000 0.222 71 R C 0.432 176.781 176.300 0.082 0.000 1.088 71 R CA 0.142 56.271 56.100 0.049 0.000 0.984 71 R CB -0.118 30.219 30.300 0.062 0.000 0.884 71 R HN 0.240 nan 8.270 nan 0.000 0.447 72 L N 1.186 122.476 121.223 0.111 0.000 2.322 72 L HA 0.241 4.511 4.340 -0.115 0.000 0.279 72 L C 0.485 177.387 176.870 0.054 0.000 1.036 72 L CA -0.767 54.127 54.840 0.089 0.000 0.807 72 L CB 1.764 43.885 42.059 0.103 0.000 1.226 72 L HN 0.117 nan 8.230 nan 0.000 0.433 73 S N -0.097 115.625 115.700 0.037 0.000 2.576 73 S HA 0.016 4.417 4.470 -0.115 0.000 0.272 73 S C 0.612 175.228 174.600 0.026 0.000 1.352 73 S CA -0.615 57.601 58.200 0.027 0.000 1.021 73 S CB 0.873 64.084 63.200 0.019 0.000 0.887 73 S HN 0.604 nan 8.310 nan 0.000 0.542 74 D N 1.796 122.209 120.400 0.022 0.000 2.123 74 D HA -0.106 4.465 4.640 -0.115 0.000 0.196 74 D C 2.233 178.546 176.300 0.020 0.000 0.992 74 D CA 1.865 55.879 54.000 0.022 0.000 0.833 74 D CB -0.943 39.869 40.800 0.020 0.000 0.954 74 D HN 0.723 nan 8.370 nan 0.000 0.455 75 A N 1.269 124.099 122.820 0.016 0.000 1.877 75 A HA -0.207 4.044 4.320 -0.115 0.000 0.216 75 A C 1.884 179.476 177.584 0.012 0.000 1.186 75 A CA 1.866 53.911 52.037 0.013 0.000 0.620 75 A CB -0.474 18.531 19.000 0.009 0.000 0.822 75 A HN 0.022 nan 8.150 nan 0.000 0.443 76 D N -0.075 120.332 120.400 0.011 0.000 2.117 76 D HA -0.105 4.466 4.640 -0.115 0.000 0.197 76 D C 1.823 178.127 176.300 0.007 0.000 0.987 76 D CA 1.118 55.121 54.000 0.006 0.000 0.829 76 D CB -0.320 40.482 40.800 0.004 0.000 0.961 76 D HN 0.534 nan 8.370 nan 0.000 0.460 77 I N 0.820 121.399 120.570 0.015 0.000 2.252 77 I HA -0.230 3.871 4.170 -0.115 0.000 0.245 77 I C 2.418 178.551 176.117 0.027 0.000 1.102 77 I CA 0.969 62.280 61.300 0.018 0.000 1.385 77 I CB -0.201 37.817 38.000 0.030 0.000 1.064 77 I HN -0.068 nan 8.210 nan 0.000 0.414 78 A N 1.043 123.880 122.820 0.028 0.000 1.902 78 A HA -0.204 4.047 4.320 -0.115 0.000 0.217 78 A C 2.062 179.667 177.584 0.034 0.000 1.181 78 A CA 1.914 53.969 52.037 0.030 0.000 0.623 78 A CB -0.630 18.385 19.000 0.025 0.000 0.818 78 A HN 0.399 nan 8.150 nan 0.000 0.443 79 N N -0.148 118.570 118.700 0.029 0.000 2.142 79 N HA -0.106 4.564 4.740 -0.115 0.000 0.186 79 N C 1.694 177.245 175.510 0.069 0.000 1.023 79 N CA 1.415 54.486 53.050 0.034 0.000 0.852 79 N CB -0.752 37.742 38.487 0.012 0.000 0.998 79 N HN 0.235 nan 8.380 nan 0.000 0.424 80 V N 1.267 121.223 119.914 0.071 0.000 2.515 80 V HA -0.130 3.921 4.120 -0.115 0.000 0.250 80 V C 2.112 178.308 176.094 0.169 0.000 1.058 80 V CA 1.805 64.193 62.300 0.147 0.000 1.064 80 V CB -0.698 31.187 31.823 0.104 0.000 0.675 80 V HN 0.299 nan 8.190 nan 0.000 0.461 81 A N -0.201 122.674 122.820 0.092 0.000 1.877 81 A HA -0.068 4.183 4.320 -0.115 0.000 0.216 81 A C 2.435 180.047 177.584 0.045 0.000 1.186 81 A CA 2.036 54.112 52.037 0.064 0.000 0.620 81 A CB -0.980 18.046 19.000 0.045 0.000 0.822 81 A HN 0.739 nan 8.150 nan 0.000 0.443 82 A N -1.368 121.482 122.820 0.049 0.000 1.908 82 A HA -0.157 4.094 4.320 -0.115 0.000 0.218 82 A C 2.157 179.758 177.584 0.028 0.000 1.181 82 A CA 1.820 53.873 52.037 0.026 0.000 0.627 82 A CB -0.877 18.141 19.000 0.029 0.000 0.818 82 A HN 0.752 nan 8.150 nan 0.000 0.445 83 Y N 0.413 120.678 120.300 -0.058 0.000 2.145 83 Y HA -0.196 4.286 4.550 -0.114 0.000 0.286 83 Y C 2.026 177.833 175.900 -0.155 0.000 1.145 83 Y CA 1.752 59.784 58.100 -0.114 0.000 1.148 83 Y CB -0.364 38.050 38.460 -0.076 0.000 0.981 83 Y HN 0.270 nan 8.280 nan 0.000 0.507 84 I N 0.021 120.536 120.570 -0.092 0.000 2.179 84 I HA -0.347 3.754 4.170 -0.115 0.000 0.242 84 I C 2.677 178.684 176.117 -0.184 0.000 1.088 84 I CA 1.282 62.517 61.300 -0.109 0.000 1.357 84 I CB -0.781 37.284 38.000 0.109 0.000 1.051 84 I HN 0.342 nan 8.210 nan 0.000 0.409 85 A N 0.325 123.057 122.820 -0.147 0.000 1.883 85 A HA -0.326 3.925 4.320 -0.115 0.000 0.217 85 A C 1.995 179.458 177.584 -0.202 0.000 1.186 85 A CA 2.499 54.436 52.037 -0.166 0.000 0.624 85 A CB -0.814 18.111 19.000 -0.125 0.000 0.822 85 A HN 0.468 nan 8.150 nan 0.000 0.444 86 D N -1.429 118.828 120.400 -0.237 0.000 2.097 86 D HA -0.148 4.423 4.640 -0.115 0.000 0.197 86 D C 2.171 178.226 176.300 -0.410 0.000 0.984 86 D CA 1.329 55.172 54.000 -0.261 0.000 0.826 86 D CB -0.059 40.611 40.800 -0.217 0.000 0.973 86 D HN 0.313 nan 8.370 nan 0.000 0.460 87 Q N 0.081 119.460 119.800 -0.702 0.000 2.061 87 Q HA -0.127 4.144 4.340 -0.115 0.000 0.204 87 Q C 2.220 177.769 176.000 -0.751 0.000 0.984 87 Q CA 1.551 56.701 55.803 -1.090 0.000 0.846 87 Q CB -0.678 26.733 28.738 -2.211 0.000 0.902 87 Q HN 0.404 nan 8.270 nan 0.000 0.421 88 A N 1.061 123.653 122.820 -0.381 0.000 1.855 88 A HA -0.172 4.079 4.320 -0.115 0.000 0.215 88 A C 1.998 179.548 177.584 -0.057 0.000 1.191 88 A CA 1.408 53.423 52.037 -0.036 0.000 0.613 88 A CB -0.466 18.586 19.000 0.087 0.000 0.829 88 A HN 0.380 nan 8.150 nan 0.000 0.442 89 E N 0.019 120.162 120.200 -0.095 0.000 2.153 89 E HA -0.127 4.154 4.350 -0.115 0.000 0.194 89 E C 0.894 177.456 176.600 -0.063 0.000 0.988 89 E CA 1.018 57.390 56.400 -0.047 0.000 0.811 89 E CB -0.117 29.553 29.700 -0.050 0.000 0.746 89 E HN 0.518 nan 8.360 nan 0.000 0.466 90 N N 0.883 119.508 118.700 -0.125 0.000 2.336 90 N HA 0.002 4.673 4.740 -0.115 0.000 0.189 90 N C -0.345 175.095 175.510 -0.116 0.000 1.113 90 N CA 0.101 53.079 53.050 -0.119 0.000 0.858 90 N CB 0.299 38.698 38.487 -0.146 0.000 0.970 90 N HN 0.105 nan 8.380 nan 0.000 0.471 91 N N 1.059 119.694 118.700 -0.108 0.000 2.725 91 N HA -0.181 4.490 4.740 -0.115 0.000 0.251 91 N C 0.397 175.848 175.510 -0.098 0.000 1.031 91 N CA 0.573 53.591 53.050 -0.054 0.000 0.720 91 N CB -0.539 37.948 38.487 -0.001 0.000 0.930 91 N HN 0.469 nan 8.380 nan 0.000 0.543 92 K N -1.248 119.002 120.400 -0.250 0.000 2.305 92 K HA -0.025 4.226 4.320 -0.115 0.000 0.199 92 K C 1.048 177.540 176.600 -0.181 0.000 1.047 92 K CA 0.409 56.540 56.287 -0.260 0.000 0.976 92 K CB 0.163 32.431 32.500 -0.386 0.000 0.765 92 K HN 0.260 nan 8.250 nan 0.000 0.474 93 W N 0.000 121.237 121.300 -0.104 0.000 2.388 93 W HA 0.000 4.621 4.660 -0.065 0.000 0.303 93 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 93 W CB 0.000 29.409 29.460 -0.086 0.000 1.126 93 W HN 0.000 nan 8.180 nan 0.000 0.535