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 3coq_1_B DATA FIRST_RESID 8 DATA SEQUENCE EQACDICRLK KLKCSKEKPK CAKCLKNNWE CRYSPKTKRS PLTRAHLTEV DATA SEQUENCE ESRLERLEQL FLLIFPREDL DMILKMDSLQ DIKALLTGL 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.603 176.600 0.005 0.000 1.382 8 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 8 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 9 Q N 1.968 121.763 119.800 -0.010 0.000 2.289 9 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 9 Q C -0.439 175.659 176.000 0.163 0.000 1.029 9 Q CA 0.030 55.866 55.803 0.055 0.000 0.896 9 Q CB 0.903 29.669 28.738 0.047 0.000 1.182 9 Q HN 0.169 nan 8.270 nan 0.000 0.385 10 A N 3.243 126.173 122.820 0.183 0.000 2.302 10 A HA 0.392 4.712 4.320 0.000 0.000 0.285 10 A C 0.009 177.738 177.584 0.241 0.000 1.105 10 A CA -0.525 51.645 52.037 0.222 0.000 0.816 10 A CB 0.209 19.273 19.000 0.108 0.000 1.067 10 A HN 1.036 nan 8.150 nan 0.000 0.489 11 C N 0.923 120.272 119.300 0.081 0.000 2.656 11 C HA 0.337 4.797 4.460 0.000 0.000 0.391 11 C C 1.084 175.984 174.990 -0.151 0.000 1.300 11 C CA -0.183 58.636 59.018 -0.332 0.000 2.302 11 C CB -0.354 27.077 27.740 -0.515 0.000 2.655 11 C HN 0.858 nan 8.230 nan 0.000 0.656 12 D N 1.152 121.442 120.400 -0.183 0.000 2.158 12 D HA -0.125 4.515 4.640 0.000 0.000 0.197 12 D C 1.721 177.962 176.300 -0.099 0.000 0.995 12 D CA 1.733 55.667 54.000 -0.109 0.000 0.846 12 D CB -0.168 40.563 40.800 -0.116 0.000 0.941 12 D HN 0.683 nan 8.370 nan 0.000 0.456 13 I N 0.142 120.643 120.570 -0.115 0.000 2.235 13 I HA -0.169 4.001 4.170 0.000 0.000 0.241 13 I C 2.447 178.540 176.117 -0.039 0.000 1.085 13 I CA 0.540 61.776 61.300 -0.107 0.000 1.378 13 I CB -0.622 37.307 38.000 -0.118 0.000 1.076 13 I HN 0.057 nan 8.210 nan 0.000 0.415 14 C N 0.735 120.029 119.300 -0.009 0.000 2.403 14 C HA -0.196 4.264 4.460 0.000 0.000 0.277 14 C C 2.875 177.871 174.990 0.009 0.000 1.248 14 C CA 0.900 59.930 59.018 0.020 0.000 1.762 14 C CB -1.489 26.272 27.740 0.035 0.000 2.014 14 C HN 0.438 nan 8.230 nan 0.000 0.486 15 R N 0.204 120.701 120.500 -0.005 0.000 2.073 15 R HA -0.095 4.245 4.340 0.000 0.000 0.234 15 R C 2.066 178.360 176.300 -0.011 0.000 1.134 15 R CA 1.101 57.201 56.100 -0.001 0.000 0.952 15 R CB -0.581 29.718 30.300 -0.001 0.000 0.850 15 R HN 0.336 nan 8.270 nan 0.000 0.433 16 L N 1.223 122.428 121.223 -0.030 0.000 2.156 16 L HA -0.076 4.264 4.340 0.000 0.000 0.208 16 L C 1.592 178.448 176.870 -0.024 0.000 1.095 16 L CA 1.782 56.599 54.840 -0.039 0.000 0.770 16 L CB -0.080 41.936 42.059 -0.072 0.000 0.914 16 L HN 0.018 nan 8.230 nan 0.000 0.439 17 K N -0.753 119.640 120.400 -0.011 0.000 2.323 17 K HA 0.063 4.383 4.320 0.000 0.000 0.197 17 K C 0.143 176.753 176.600 0.018 0.000 1.043 17 K CA 0.041 56.335 56.287 0.010 0.000 0.997 17 K CB 0.351 32.874 32.500 0.037 0.000 0.807 17 K HN 0.110 nan 8.250 nan 0.000 0.497 18 K N 0.443 120.852 120.400 0.016 0.000 3.251 18 K HA -0.164 4.156 4.320 0.000 0.000 0.282 18 K C -1.067 175.548 176.600 0.024 0.000 1.201 18 K CA 0.348 56.646 56.287 0.018 0.000 0.827 18 K CB -1.930 30.578 32.500 0.013 0.000 1.286 18 K HN 0.039 nan 8.250 nan 0.000 0.503 19 L N 0.340 121.582 121.223 0.032 0.000 2.330 19 L HA 0.406 4.746 4.340 0.000 0.000 0.271 19 L C 0.465 177.357 176.870 0.037 0.000 1.013 19 L CA -0.865 53.996 54.840 0.035 0.000 0.816 19 L CB 1.064 43.149 42.059 0.042 0.000 1.287 19 L HN -0.043 nan 8.230 nan 0.000 0.435 20 K N 0.774 121.194 120.400 0.034 0.000 2.530 20 K HA 0.005 4.325 4.320 0.000 0.000 0.280 20 K C -0.587 176.041 176.600 0.046 0.000 1.004 20 K CA 0.222 56.531 56.287 0.037 0.000 1.071 20 K CB 0.195 32.713 32.500 0.030 0.000 0.876 20 K HN 0.657 nan 8.250 nan 0.000 0.487 21 C N 4.445 123.779 119.300 0.057 0.000 2.341 21 C HA 0.317 4.777 4.460 0.000 0.000 0.338 21 C C 1.817 176.853 174.990 0.077 0.000 1.257 21 C CA 0.015 59.078 59.018 0.075 0.000 1.883 21 C CB 0.289 28.090 27.740 0.102 0.000 2.334 21 C HN 1.036 nan 8.230 nan 0.000 0.524 22 S N 3.006 118.753 115.700 0.078 0.000 2.387 22 S HA -0.033 4.437 4.470 0.000 0.000 0.226 22 S C 0.981 175.633 174.600 0.086 0.000 1.026 22 S CA 1.282 59.524 58.200 0.069 0.000 0.972 22 S CB -0.338 62.896 63.200 0.058 0.000 0.814 22 S HN 0.952 nan 8.310 nan 0.000 0.477 23 K N 0.433 120.923 120.400 0.149 0.000 3.512 23 K HA -0.174 4.146 4.320 0.000 0.000 0.309 23 K C 0.081 176.751 176.600 0.116 0.000 1.350 23 K CA 1.185 57.586 56.287 0.190 0.000 0.960 23 K CB -1.970 30.578 32.500 0.081 0.000 1.290 23 K HN 0.883 nan 8.250 nan 0.000 0.454 24 E N 1.975 122.243 120.200 0.114 0.000 2.718 24 E HA 0.197 4.547 4.350 0.000 0.000 0.263 24 E C -0.078 176.574 176.600 0.087 0.000 1.434 24 E CA -0.267 56.173 56.400 0.067 0.000 1.106 24 E CB 0.404 30.140 29.700 0.060 0.000 1.029 24 E HN -0.096 nan 8.360 nan 0.000 0.631 25 K N 1.299 121.733 120.400 0.057 0.000 2.507 25 K HA 0.247 4.567 4.320 0.000 0.000 0.252 25 K C -1.740 174.894 176.600 0.058 0.000 0.943 25 K CA -1.519 54.807 56.287 0.064 0.000 0.808 25 K CB 1.791 34.301 32.500 0.017 0.000 1.142 25 K HN 0.504 nan 8.250 nan 0.000 0.426 26 P HA 0.070 nan 4.420 nan 0.000 0.211 26 P C 0.110 177.511 177.300 0.169 0.000 1.183 26 P CA 0.530 63.697 63.100 0.111 0.000 0.901 26 P CB 0.500 32.247 31.700 0.079 0.000 0.762 27 K N -0.427 120.040 120.400 0.112 0.000 2.706 27 K HA 0.279 4.599 4.320 0.000 0.000 0.290 27 K C 0.477 177.148 176.600 0.118 0.000 1.063 27 K CA 0.193 56.536 56.287 0.094 0.000 0.967 27 K CB -0.277 32.256 32.500 0.055 0.000 1.157 27 K HN 0.444 nan 8.250 nan 0.000 0.476 28 C N -3.778 115.570 119.300 0.081 0.000 3.311 28 C HA 0.651 5.111 4.460 0.000 0.000 0.325 28 C C 1.397 176.419 174.990 0.054 0.000 1.352 28 C CA -0.587 58.482 59.018 0.085 0.000 1.308 28 C CB 0.648 28.459 27.740 0.118 0.000 1.619 28 C HN 0.851 nan 8.230 nan 0.000 0.469 29 A N 1.686 124.534 122.820 0.046 0.000 1.882 29 A HA -0.248 4.072 4.320 0.000 0.000 0.220 29 A C 1.874 179.468 177.584 0.016 0.000 1.253 29 A CA 2.921 54.974 52.037 0.026 0.000 0.664 29 A CB -0.854 18.160 19.000 0.023 0.000 0.838 29 A HN 1.005 nan 8.150 nan 0.000 0.460 30 K N -1.075 119.342 120.400 0.029 0.000 2.167 30 K HA 0.047 4.367 4.320 0.000 0.000 0.203 30 K C 1.853 178.477 176.600 0.039 0.000 1.052 30 K CA 1.121 57.420 56.287 0.020 0.000 0.956 30 K CB -0.702 31.825 32.500 0.045 0.000 0.735 30 K HN 0.554 nan 8.250 nan 0.000 0.451 31 C N 0.769 120.125 119.300 0.094 0.000 2.446 31 C HA 0.021 4.481 4.460 0.000 0.000 0.277 31 C C 2.462 177.488 174.990 0.059 0.000 1.275 31 C CA 0.109 59.216 59.018 0.147 0.000 1.727 31 C CB -0.796 27.017 27.740 0.122 0.000 2.010 31 C HN 0.505 nan 8.230 nan 0.000 0.486 32 L N 1.634 122.874 121.223 0.029 0.000 1.948 32 L HA -0.132 4.208 4.340 0.000 0.000 0.212 32 L C 2.439 179.289 176.870 -0.033 0.000 1.074 32 L CA 2.016 56.859 54.840 0.006 0.000 0.753 32 L CB -0.789 41.277 42.059 0.013 0.000 0.888 32 L HN 0.226 nan 8.230 nan 0.000 0.432 33 K N -0.021 120.351 120.400 -0.045 0.000 1.975 33 K HA -0.307 4.013 4.320 0.000 0.000 0.230 33 K C 2.022 178.534 176.600 -0.147 0.000 1.044 33 K CA 2.490 58.730 56.287 -0.079 0.000 1.022 33 K CB -0.870 31.587 32.500 -0.073 0.000 0.739 33 K HN 0.436 nan 8.250 nan 0.000 0.446 34 N N 0.955 119.522 118.700 -0.221 0.000 2.503 34 N HA -0.172 4.568 4.740 0.000 0.000 0.189 34 N C -0.636 174.546 175.510 -0.547 0.000 1.048 34 N CA 0.504 53.294 53.050 -0.434 0.000 0.905 34 N CB -0.178 37.917 38.487 -0.654 0.000 0.951 34 N HN 0.293 nan 8.380 nan 0.000 0.446 35 N N -1.017 117.493 118.700 -0.316 0.000 2.681 35 N HA -0.152 4.588 4.740 0.000 0.000 0.265 35 N C -1.751 173.668 175.510 -0.153 0.000 1.157 35 N CA 0.023 52.950 53.050 -0.206 0.000 0.674 35 N CB -0.526 37.855 38.487 -0.176 0.000 0.887 35 N HN 0.207 nan 8.380 nan 0.000 0.557 36 W N 0.990 122.278 121.300 -0.020 0.000 3.107 36 W HA 0.363 5.023 4.660 0.000 0.000 0.331 36 W C -0.150 176.349 176.519 -0.034 0.000 1.204 36 W CA -0.603 56.726 57.345 -0.027 0.000 1.184 36 W CB 0.946 30.387 29.460 -0.032 0.000 1.421 36 W HN 0.094 nan 8.180 nan 0.000 0.544 37 E N 1.881 122.188 120.200 0.179 0.000 1.996 37 E HA 0.153 4.503 4.350 0.000 0.000 0.280 37 E C -0.375 176.228 176.600 0.006 0.000 1.092 37 E CA 0.038 56.476 56.400 0.064 0.000 0.862 37 E CB 0.698 30.417 29.700 0.031 0.000 1.066 37 E HN 0.410 nan 8.360 nan 0.000 0.396 38 C N 5.478 124.773 119.300 -0.007 0.000 2.576 38 C HA 0.347 4.807 4.460 0.000 0.000 0.401 38 C C 0.289 175.172 174.990 -0.178 0.000 1.314 38 C CA -0.166 58.790 59.018 -0.103 0.000 1.855 38 C CB -0.638 27.043 27.740 -0.099 0.000 2.537 38 C HN 0.727 nan 8.230 nan 0.000 0.578 39 R N 3.110 123.450 120.500 -0.265 0.000 2.750 39 R HA 0.452 4.792 4.340 0.000 0.000 0.281 39 R C -1.613 174.441 176.300 -0.410 0.000 0.972 39 R CA -0.445 55.507 56.100 -0.248 0.000 0.912 39 R CB 1.437 31.673 30.300 -0.105 0.000 1.187 39 R HN 0.752 nan 8.270 nan 0.000 0.464 40 Y N 0.863 121.165 120.300 0.003 0.000 2.841 40 Y HA 0.272 4.822 4.550 0.000 0.000 0.329 40 Y C 0.191 176.089 175.900 -0.003 0.000 1.062 40 Y CA -0.573 57.527 58.100 0.001 0.000 1.281 40 Y CB 1.250 39.712 38.460 0.004 0.000 1.147 40 Y HN 0.431 nan 8.280 nan 0.000 0.521 41 S N 4.487 120.233 115.700 0.077 0.000 2.558 41 S HA 0.047 4.517 4.470 0.000 0.000 0.288 41 S C -2.083 172.553 174.600 0.059 0.000 1.318 41 S CA -0.865 57.364 58.200 0.048 0.000 1.056 41 S CB 0.218 63.427 63.200 0.015 0.000 0.853 41 S HN 0.378 nan 8.310 nan 0.000 0.505 42 P HA 0.002 nan 4.420 nan 0.000 0.265 42 P C -0.279 177.034 177.300 0.022 0.000 1.187 42 P CA -0.093 63.024 63.100 0.028 0.000 0.766 42 P CB 0.284 31.994 31.700 0.017 0.000 0.820 43 K N 0.876 121.287 120.400 0.018 0.000 2.469 43 K HA 0.081 4.401 4.320 0.000 0.000 0.274 43 K C 0.136 176.740 176.600 0.006 0.000 0.983 43 K CA 0.038 56.332 56.287 0.012 0.000 0.974 43 K CB -0.388 32.116 32.500 0.007 0.000 0.913 43 K HN 0.249 nan 8.250 nan 0.000 0.493 44 T N 2.329 116.885 114.554 0.003 0.000 2.814 44 T HA 0.052 4.402 4.350 0.000 0.000 0.297 44 T C -0.150 174.547 174.700 -0.005 0.000 0.956 44 T CA -0.319 61.781 62.100 -0.001 0.000 1.123 44 T CB 0.233 69.100 68.868 -0.001 0.000 0.902 44 T HN 0.369 nan 8.240 nan 0.000 0.528 45 K N 4.611 125.006 120.400 -0.007 0.000 2.416 45 K HA 0.184 4.504 4.320 0.000 0.000 0.283 45 K C 0.581 177.172 176.600 -0.015 0.000 1.037 45 K CA 0.154 56.433 56.287 -0.013 0.000 0.995 45 K CB 0.390 32.881 32.500 -0.014 0.000 0.938 45 K HN 0.576 nan 8.250 nan 0.000 0.475 46 R N 0.710 121.197 120.500 -0.021 0.000 2.930 46 R HA 0.424 4.764 4.340 0.000 0.000 0.257 46 R C -0.682 175.593 176.300 -0.042 0.000 1.107 46 R CA -1.074 55.014 56.100 -0.020 0.000 0.999 46 R CB 0.986 31.279 30.300 -0.011 0.000 1.209 46 R HN 0.544 nan 8.270 nan 0.000 0.486 47 S N 0.615 116.291 115.700 -0.041 0.000 2.601 47 S HA 0.359 4.829 4.470 0.000 0.000 0.271 47 S C -1.943 172.579 174.600 -0.130 0.000 1.305 47 S CA -1.163 56.966 58.200 -0.118 0.000 1.022 47 S CB 0.405 63.564 63.200 -0.069 0.000 0.940 47 S HN 0.470 nan 8.310 nan 0.000 0.525 48 P HA 0.167 nan 4.420 nan 0.000 0.268 48 P C -0.802 176.480 177.300 -0.029 0.000 1.204 48 P CA -0.444 62.580 63.100 -0.127 0.000 0.768 48 P CB 0.280 31.883 31.700 -0.162 0.000 0.842 49 L N 4.305 125.537 121.223 0.015 0.000 2.449 49 L HA 0.254 4.594 4.340 0.000 0.000 0.255 49 L C 0.378 177.277 176.870 0.048 0.000 1.167 49 L CA 0.167 55.038 54.840 0.053 0.000 1.090 49 L CB -0.837 41.241 42.059 0.032 0.000 1.385 49 L HN 0.471 nan 8.230 nan 0.000 0.411 50 T N -1.316 113.283 114.554 0.074 0.000 2.919 50 T HA 0.418 4.768 4.350 0.000 0.000 0.282 50 T C 0.936 175.678 174.700 0.070 0.000 1.020 50 T CA -0.568 61.568 62.100 0.060 0.000 0.994 50 T CB 1.603 70.506 68.868 0.058 0.000 1.180 50 T HN 0.400 nan 8.240 nan 0.000 0.566 51 R N 0.006 120.534 120.500 0.046 0.000 2.127 51 R HA 0.314 4.654 4.340 0.000 0.000 0.217 51 R C 2.385 178.707 176.300 0.035 0.000 1.074 51 R CA 1.365 57.484 56.100 0.033 0.000 0.991 51 R CB -1.013 29.299 30.300 0.020 0.000 0.895 51 R HN 0.735 nan 8.270 nan 0.000 0.450 52 A N -0.105 122.744 122.820 0.049 0.000 1.902 52 A HA -0.212 4.108 4.320 0.000 0.000 0.217 52 A C 2.018 179.646 177.584 0.074 0.000 1.181 52 A CA 1.862 53.928 52.037 0.048 0.000 0.623 52 A CB -0.844 18.188 19.000 0.053 0.000 0.818 52 A HN 0.653 nan 8.150 nan 0.000 0.443 53 H N -0.830 118.240 119.070 0.001 0.000 2.372 53 H HA 0.123 4.679 4.556 0.000 0.000 0.301 53 H C 1.803 177.131 175.328 0.000 0.000 1.065 53 H CA 1.230 57.279 56.048 0.001 0.000 1.364 53 H CB -0.176 29.587 29.762 0.001 0.000 1.406 53 H HN 0.291 nan 8.280 nan 0.000 0.521 54 L N 0.009 121.206 121.223 -0.042 0.000 2.043 54 L HA -0.219 4.121 4.340 0.000 0.000 0.212 54 L C 1.866 178.662 176.870 -0.123 0.000 1.075 54 L CA 2.126 56.900 54.840 -0.109 0.000 0.752 54 L CB -0.540 41.503 42.059 -0.026 0.000 0.891 54 L HN 0.445 nan 8.230 nan 0.000 0.432 55 T N -0.841 113.670 114.554 -0.072 0.000 2.788 55 T HA -0.216 4.134 4.350 0.000 0.000 0.268 55 T C 1.594 176.246 174.700 -0.080 0.000 1.044 55 T CA 1.384 63.448 62.100 -0.059 0.000 1.139 55 T CB -0.120 68.732 68.868 -0.026 0.000 0.867 55 T HN 0.383 nan 8.240 nan 0.000 0.454 56 E N 0.237 120.376 120.200 -0.102 0.000 2.065 56 E HA -0.142 4.208 4.350 0.000 0.000 0.201 56 E C 2.259 178.778 176.600 -0.135 0.000 1.016 56 E CA 1.311 57.651 56.400 -0.102 0.000 0.818 56 E CB -0.235 29.407 29.700 -0.097 0.000 0.749 56 E HN 0.190 nan 8.360 nan 0.000 0.453 57 V N 0.762 120.532 119.914 -0.241 0.000 2.453 57 V HA -0.203 3.917 4.120 0.000 0.000 0.247 57 V C 1.799 177.826 176.094 -0.112 0.000 1.048 57 V CA 1.801 63.984 62.300 -0.196 0.000 1.049 57 V CB -0.319 31.332 31.823 -0.287 0.000 0.672 57 V HN 0.252 nan 8.190 nan 0.000 0.457 58 E N 0.360 120.502 120.200 -0.097 0.000 2.152 58 E HA -0.150 4.200 4.350 0.000 0.000 0.192 58 E C 2.236 178.810 176.600 -0.044 0.000 0.983 58 E CA 1.402 57.766 56.400 -0.060 0.000 0.818 58 E CB -0.172 29.500 29.700 -0.047 0.000 0.758 58 E HN 0.690 nan 8.360 nan 0.000 0.467 59 S N 0.432 116.105 115.700 -0.045 0.000 2.501 59 S HA -0.017 4.453 4.470 0.000 0.000 0.220 59 S C 1.906 176.494 174.600 -0.021 0.000 0.997 59 S CA 0.207 58.391 58.200 -0.028 0.000 0.919 59 S CB 0.195 63.380 63.200 -0.024 0.000 0.778 59 S HN 0.102 nan 8.310 nan 0.000 0.523 60 R N 0.231 120.714 120.500 -0.028 0.000 2.100 60 R HA 0.172 4.512 4.340 0.000 0.000 0.220 60 R C 2.304 178.597 176.300 -0.011 0.000 1.091 60 R CA 1.001 57.092 56.100 -0.015 0.000 0.986 60 R CB -0.419 29.871 30.300 -0.018 0.000 0.888 60 R HN 0.457 nan 8.270 nan 0.000 0.444 61 L N 1.557 122.767 121.223 -0.022 0.000 2.083 61 L HA -0.129 4.211 4.340 0.000 0.000 0.209 61 L C 2.044 178.908 176.870 -0.011 0.000 1.083 61 L CA 2.031 56.860 54.840 -0.019 0.000 0.752 61 L CB -0.444 41.597 42.059 -0.031 0.000 0.899 61 L HN 0.270 nan 8.230 nan 0.000 0.433 62 E N -0.676 119.517 120.200 -0.011 0.000 2.072 62 E HA -0.281 4.069 4.350 0.000 0.000 0.191 62 E C 2.240 178.848 176.600 0.012 0.000 0.985 62 E CA 0.810 57.208 56.400 -0.002 0.000 0.801 62 E CB -0.099 29.598 29.700 -0.004 0.000 0.750 62 E HN 0.337 nan 8.360 nan 0.000 0.452 63 R N 0.070 120.577 120.500 0.012 0.000 2.189 63 R HA -0.046 4.294 4.340 0.000 0.000 0.218 63 R C 1.780 178.103 176.300 0.038 0.000 1.074 63 R CA 0.748 56.861 56.100 0.021 0.000 0.991 63 R CB -0.323 29.985 30.300 0.013 0.000 0.883 63 R HN 0.206 nan 8.270 nan 0.000 0.457 64 L N 0.633 121.880 121.223 0.040 0.000 2.131 64 L HA 0.082 4.422 4.340 0.000 0.000 0.206 64 L C 1.795 178.730 176.870 0.108 0.000 1.087 64 L CA 1.599 56.482 54.840 0.072 0.000 0.767 64 L CB -0.871 41.225 42.059 0.061 0.000 0.917 64 L HN 0.248 nan 8.230 nan 0.000 0.441 65 E N -0.830 119.408 120.200 0.064 0.000 2.153 65 E HA -0.252 4.098 4.350 0.000 0.000 0.194 65 E C 2.106 178.787 176.600 0.136 0.000 0.988 65 E CA 1.053 57.501 56.400 0.079 0.000 0.811 65 E CB -0.036 29.672 29.700 0.014 0.000 0.746 65 E HN 0.567 nan 8.360 nan 0.000 0.466 66 Q N 0.306 120.160 119.800 0.089 0.000 2.123 66 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 66 Q C 2.297 178.347 176.000 0.082 0.000 0.966 66 Q CA 0.653 56.501 55.803 0.076 0.000 0.845 66 Q CB 0.037 28.800 28.738 0.042 0.000 0.907 66 Q HN 0.305 nan 8.270 nan 0.000 0.439 67 L N -0.001 121.271 121.223 0.082 0.000 2.093 67 L HA -0.134 4.206 4.340 0.000 0.000 0.208 67 L C 2.154 179.057 176.870 0.054 0.000 1.085 67 L CA 1.006 55.874 54.840 0.047 0.000 0.755 67 L CB -0.188 41.896 42.059 0.042 0.000 0.904 67 L HN 0.260 nan 8.230 nan 0.000 0.435 68 F N 0.337 120.294 119.950 0.012 0.000 2.161 68 F HA -0.261 4.266 4.527 0.000 0.000 0.300 68 F C 1.956 177.780 175.800 0.041 0.000 1.089 68 F CA 1.323 59.356 58.000 0.056 0.000 1.282 68 F CB -0.103 38.961 39.000 0.107 0.000 1.010 68 F HN 0.022 nan 8.300 nan 0.000 0.485 69 L N 0.144 121.504 121.223 0.227 0.000 2.465 69 L HA -0.033 4.307 4.340 0.000 0.000 0.224 69 L C 1.788 178.637 176.870 -0.034 0.000 1.145 69 L CA 1.191 56.114 54.840 0.140 0.000 0.834 69 L CB -1.052 41.104 42.059 0.161 0.000 0.944 69 L HN 0.244 nan 8.230 nan 0.000 0.451 70 L N -1.971 119.191 121.223 -0.102 0.000 2.509 70 L HA -0.009 4.331 4.340 0.000 0.000 0.222 70 L C 1.912 178.620 176.870 -0.271 0.000 1.123 70 L CA 0.513 55.269 54.840 -0.139 0.000 0.856 70 L CB 0.077 42.066 42.059 -0.115 0.000 0.985 70 L HN 0.168 nan 8.230 nan 0.000 0.456 71 I N -2.357 117.929 120.570 -0.474 0.000 3.445 71 I HA 0.107 4.277 4.170 0.000 0.000 0.288 71 I C 0.120 175.645 176.117 -0.988 0.000 1.198 71 I CA 0.334 61.131 61.300 -0.838 0.000 1.417 71 I CB 0.543 37.746 38.000 -1.327 0.000 1.205 71 I HN -0.081 nan 8.210 nan 0.000 0.448 72 F N -0.532 119.152 119.950 -0.443 0.000 2.692 72 F HA 0.476 5.003 4.527 0.000 0.000 0.320 72 F C -2.571 173.145 175.800 -0.139 0.000 1.123 72 F CA -2.367 55.434 58.000 -0.333 0.000 0.961 72 F CB 0.792 39.479 39.000 -0.521 0.000 1.383 72 F HN -0.429 nan 8.300 nan 0.000 0.483 73 P HA 0.213 nan 4.420 nan 0.000 0.274 73 P C 0.105 177.574 177.300 0.282 0.000 1.237 73 P CA -0.330 62.889 63.100 0.198 0.000 0.793 73 P CB 0.960 32.743 31.700 0.140 0.000 0.977 74 R N 2.772 123.391 120.500 0.199 0.000 2.081 74 R HA -0.201 4.139 4.340 0.000 0.000 0.235 74 R C 1.907 178.295 176.300 0.146 0.000 1.131 74 R CA 2.328 58.544 56.100 0.193 0.000 0.960 74 R CB -1.131 29.237 30.300 0.113 0.000 0.856 74 R HN 0.604 nan 8.270 nan 0.000 0.436 75 E N 0.019 120.281 120.200 0.105 0.000 2.208 75 E HA -0.282 4.068 4.350 0.000 0.000 0.202 75 E C 0.845 177.488 176.600 0.072 0.000 1.014 75 E CA 1.847 58.288 56.400 0.067 0.000 0.819 75 E CB -0.407 29.323 29.700 0.050 0.000 0.735 75 E HN 0.461 nan 8.360 nan 0.000 0.469 76 D N 1.131 121.619 120.400 0.146 0.000 2.149 76 D HA -0.078 4.562 4.640 0.000 0.000 0.201 76 D C 2.188 178.518 176.300 0.050 0.000 0.972 76 D CA 0.517 54.605 54.000 0.146 0.000 0.835 76 D CB -0.311 40.607 40.800 0.197 0.000 0.966 76 D HN 0.215 nan 8.370 nan 0.000 0.476 77 L N 1.330 122.560 121.223 0.011 0.000 2.021 77 L HA -0.228 4.112 4.340 0.000 0.000 0.215 77 L C 1.599 178.302 176.870 -0.278 0.000 1.074 77 L CA 1.668 56.217 54.840 -0.486 0.000 0.760 77 L CB -0.186 41.714 42.059 -0.266 0.000 0.889 77 L HN 0.002 nan 8.230 nan 0.000 0.433 78 D N -0.909 119.419 120.400 -0.119 0.000 2.224 78 D HA -0.160 4.480 4.640 0.000 0.000 0.205 78 D C 2.248 178.500 176.300 -0.079 0.000 0.965 78 D CA 1.094 55.043 54.000 -0.085 0.000 0.852 78 D CB 0.046 40.823 40.800 -0.039 0.000 0.947 78 D HN 0.419 nan 8.370 nan 0.000 0.494 79 M N 0.235 119.793 119.600 -0.070 0.000 2.123 79 M HA -0.085 4.395 4.480 0.000 0.000 0.263 79 M C 2.087 178.341 176.300 -0.077 0.000 1.069 79 M CA 0.945 56.211 55.300 -0.057 0.000 1.133 79 M CB 0.067 32.644 32.600 -0.038 0.000 1.356 79 M HN -0.033 nan 8.290 nan 0.000 0.415 80 I N 0.224 120.724 120.570 -0.117 0.000 2.252 80 I HA -0.221 3.949 4.170 0.000 0.000 0.245 80 I C 2.291 178.342 176.117 -0.110 0.000 1.102 80 I CA 1.475 62.708 61.300 -0.112 0.000 1.385 80 I CB -1.313 36.589 38.000 -0.164 0.000 1.064 80 I HN 0.347 nan 8.210 nan 0.000 0.414 81 L N 1.130 122.267 121.223 -0.143 0.000 2.187 81 L HA -0.199 4.141 4.340 0.000 0.000 0.213 81 L C 2.137 178.964 176.870 -0.072 0.000 1.100 81 L CA 1.365 56.137 54.840 -0.114 0.000 0.765 81 L CB -0.344 41.644 42.059 -0.120 0.000 0.904 81 L HN 0.399 nan 8.230 nan 0.000 0.437 82 K N -1.099 119.263 120.400 -0.064 0.000 2.387 82 K HA 0.190 4.510 4.320 0.000 0.000 0.198 82 K C 0.246 176.825 176.600 -0.036 0.000 1.022 82 K CA 0.006 56.267 56.287 -0.044 0.000 1.128 82 K CB 0.154 32.633 32.500 -0.036 0.000 0.853 82 K HN 0.193 nan 8.250 nan 0.000 0.523 83 M N 1.380 120.957 119.600 -0.038 0.000 2.233 83 M HA 0.122 4.602 4.480 0.000 0.000 0.355 83 M C -0.110 176.177 176.300 -0.022 0.000 1.191 83 M CA -0.148 55.135 55.300 -0.028 0.000 1.101 83 M CB 1.489 34.072 32.600 -0.028 0.000 1.592 83 M HN -0.011 nan 8.290 nan 0.000 0.461 84 D N 0.782 121.171 120.400 -0.017 0.000 2.360 84 D HA 0.014 4.654 4.640 0.000 0.000 0.210 84 D C 0.289 176.583 176.300 -0.010 0.000 1.047 84 D CA 0.188 54.181 54.000 -0.013 0.000 0.854 84 D CB 0.690 41.483 40.800 -0.012 0.000 0.936 84 D HN 0.518 nan 8.370 nan 0.000 0.514 85 S N -0.274 115.419 115.700 -0.011 0.000 2.462 85 S HA 0.254 4.724 4.470 0.000 0.000 0.294 85 S C 1.156 175.752 174.600 -0.006 0.000 1.144 85 S CA -0.733 57.462 58.200 -0.008 0.000 1.088 85 S CB 0.972 64.167 63.200 -0.009 0.000 1.009 85 S HN 0.199 nan 8.310 nan 0.000 0.484 86 L N 4.087 125.308 121.223 -0.003 0.000 2.141 86 L HA -0.105 4.235 4.340 0.000 0.000 0.209 86 L C 2.813 179.683 176.870 -0.001 0.000 1.094 86 L CA 1.179 56.019 54.840 -0.001 0.000 0.763 86 L CB -0.356 41.704 42.059 0.002 0.000 0.908 86 L HN 0.765 nan 8.230 nan 0.000 0.437 87 Q N -0.073 119.725 119.800 -0.003 0.000 2.096 87 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 87 Q C 1.721 177.717 176.000 -0.007 0.000 0.982 87 Q CA 1.734 57.535 55.803 -0.004 0.000 0.850 87 Q CB -0.174 28.561 28.738 -0.004 0.000 0.901 87 Q HN 0.545 nan 8.270 nan 0.000 0.422 88 D N 0.552 120.947 120.400 -0.009 0.000 2.144 88 D HA -0.096 4.544 4.640 0.000 0.000 0.200 88 D C 1.810 178.101 176.300 -0.014 0.000 0.978 88 D CA 0.849 54.841 54.000 -0.013 0.000 0.833 88 D CB -0.197 40.594 40.800 -0.015 0.000 0.961 88 D HN 0.255 nan 8.370 nan 0.000 0.470 89 I N 0.548 121.113 120.570 -0.009 0.000 2.493 89 I HA -0.195 3.975 4.170 0.000 0.000 0.254 89 I C 2.358 178.474 176.117 -0.001 0.000 1.160 89 I CA 0.914 62.211 61.300 -0.005 0.000 1.445 89 I CB -0.045 37.957 38.000 0.004 0.000 1.086 89 I HN -0.057 nan 8.210 nan 0.000 0.433 90 K N 1.207 121.607 120.400 -0.001 0.000 2.137 90 K HA -0.019 4.301 4.320 0.000 0.000 0.202 90 K C 2.213 178.810 176.600 -0.006 0.000 1.052 90 K CA 0.985 57.274 56.287 0.003 0.000 0.961 90 K CB 0.072 32.576 32.500 0.007 0.000 0.741 90 K HN 0.235 nan 8.250 nan 0.000 0.452 91 A N 2.138 124.951 122.820 -0.012 0.000 1.933 91 A HA -0.139 4.181 4.320 0.000 0.000 0.218 91 A C 2.024 179.587 177.584 -0.035 0.000 1.175 91 A CA 0.851 52.877 52.037 -0.018 0.000 0.628 91 A CB -0.609 18.381 19.000 -0.016 0.000 0.814 91 A HN 0.371 nan 8.150 nan 0.000 0.444 92 L N -0.500 120.696 121.223 -0.044 0.000 2.081 92 L HA -0.155 4.185 4.340 0.000 0.000 0.212 92 L C 2.203 178.999 176.870 -0.123 0.000 1.080 92 L CA 1.876 56.669 54.840 -0.079 0.000 0.754 92 L CB -0.494 41.523 42.059 -0.071 0.000 0.893 92 L HN 0.483 nan 8.230 nan 0.000 0.433 93 L N -1.141 120.034 121.223 -0.080 0.000 2.249 93 L HA -0.112 4.228 4.340 0.000 0.000 0.207 93 L C 2.260 179.110 176.870 -0.032 0.000 1.090 93 L CA 1.033 55.830 54.840 -0.071 0.000 0.802 93 L CB -0.244 41.819 42.059 0.006 0.000 0.947 93 L HN 0.256 nan 8.230 nan 0.000 0.453 94 T N -0.432 114.109 114.554 -0.022 0.000 2.821 94 T HA -0.088 4.262 4.350 0.000 0.000 0.267 94 T C 1.542 176.235 174.700 -0.012 0.000 1.046 94 T CA 1.144 63.240 62.100 -0.007 0.000 1.139 94 T CB -0.424 68.440 68.868 -0.006 0.000 0.871 94 T HN 0.525 nan 8.240 nan 0.000 0.454 95 G N 1.016 109.798 108.800 -0.030 0.000 2.653 95 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 95 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 95 G C 0.386 175.268 174.900 -0.029 0.000 1.138 95 G CA -0.071 45.011 45.100 -0.029 0.000 0.782 95 G HN 0.517 nan 8.290 nan 0.000 0.535 96 L N 0.000 121.209 121.223 -0.023 0.000 2.949 96 L HA 0.000 4.340 4.340 0.000 0.000 0.249 96 L CA 0.000 54.867 54.840 0.044 0.000 0.813 96 L CB 0.000 42.098 42.059 0.064 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502