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 1upd_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 0.000 177.365 177.584 -0.366 0.000 1.274 1 A CA 0.000 51.837 52.037 -0.333 0.000 0.836 1 A CB 0.000 18.728 19.000 -0.453 0.000 0.831 2 P HA 0.562 nan 4.420 nan 0.000 0.272 2 P C 0.187 177.289 177.300 -0.331 0.000 1.230 2 P CA 0.250 63.134 63.100 -0.361 0.000 0.788 2 P CB 0.588 32.061 31.700 -0.378 0.000 0.949 3 A N 1.507 124.197 122.820 -0.216 0.000 2.540 3 A HA 0.122 4.442 4.320 -0.001 0.000 0.239 3 A C 0.474 177.934 177.584 -0.206 0.000 1.061 3 A CA -0.412 51.522 52.037 -0.173 0.000 0.758 3 A CB -0.171 18.756 19.000 -0.121 0.000 0.991 3 A HN 0.508 nan 8.150 nan 0.000 0.502 4 V N 5.023 124.824 119.914 -0.188 0.000 2.673 4 V HA 0.207 4.326 4.120 -0.001 0.000 0.303 4 V C -1.868 174.068 176.094 -0.263 0.000 1.046 4 V CA -1.322 60.827 62.300 -0.252 0.000 1.126 4 V CB 0.516 32.247 31.823 -0.153 0.000 0.934 4 V HN 0.855 nan 8.190 nan 0.000 0.487 5 P HA 0.137 nan 4.420 nan 0.000 0.264 5 P C -0.487 176.753 177.300 -0.100 0.000 1.193 5 P CA 0.091 63.077 63.100 -0.189 0.000 0.763 5 P CB 0.333 31.964 31.700 -0.115 0.000 0.810 6 D N 1.404 121.780 120.400 -0.041 0.000 2.342 6 D HA 0.088 4.727 4.640 -0.001 0.000 0.221 6 D C 0.013 176.319 176.300 0.010 0.000 1.101 6 D CA 0.173 54.166 54.000 -0.012 0.000 0.837 6 D CB 0.091 40.880 40.800 -0.018 0.000 0.938 6 D HN 0.242 nan 8.370 nan 0.000 0.508 7 K N -0.139 120.277 120.400 0.028 0.000 2.512 7 K HA 0.491 4.811 4.320 -0.001 0.000 0.263 7 K C -2.879 173.759 176.600 0.063 0.000 0.966 7 K CA -2.178 54.128 56.287 0.033 0.000 0.851 7 K CB 2.010 34.525 32.500 0.025 0.000 1.395 7 K HN -0.211 nan 8.250 nan 0.000 0.440 8 P HA -0.029 nan 4.420 nan 0.000 0.266 8 P C -1.034 176.327 177.300 0.102 0.000 1.195 8 P CA -0.431 62.700 63.100 0.053 0.000 0.768 8 P CB 0.490 32.200 31.700 0.017 0.000 0.838 9 V N -0.673 119.341 119.914 0.167 0.000 2.864 9 V HA 0.504 4.624 4.120 -0.001 0.000 0.314 9 V C -0.215 175.972 176.094 0.155 0.000 1.073 9 V CA -1.120 61.284 62.300 0.173 0.000 0.956 9 V CB 1.868 33.835 31.823 0.240 0.000 1.023 9 V HN 0.377 nan 8.190 nan 0.000 0.435 10 E N 1.778 122.046 120.200 0.113 0.000 2.360 10 E HA 0.443 4.793 4.350 -0.001 0.000 0.269 10 E C -0.914 175.738 176.600 0.087 0.000 1.022 10 E CA -0.367 56.087 56.400 0.091 0.000 0.887 10 E CB 1.573 31.315 29.700 0.071 0.000 0.990 10 E HN 0.605 nan 8.360 nan 0.000 0.426 11 V N 4.373 124.329 119.914 0.071 0.000 2.293 11 V HA 0.146 4.266 4.120 -0.001 0.000 0.275 11 V C -0.122 176.003 176.094 0.051 0.000 1.021 11 V CA -0.772 61.551 62.300 0.038 0.000 0.815 11 V CB 0.610 32.426 31.823 -0.012 0.000 1.025 11 V HN 0.555 nan 8.190 nan 0.000 0.448 12 K N 3.643 124.076 120.400 0.055 0.000 2.285 12 K HA 0.528 4.847 4.320 -0.001 0.000 0.286 12 K C 0.741 177.388 176.600 0.078 0.000 1.072 12 K CA -0.107 56.220 56.287 0.066 0.000 0.913 12 K CB 1.763 34.298 32.500 0.058 0.000 1.067 12 K HN 0.812 nan 8.250 nan 0.000 0.479 13 G N 0.458 109.318 108.800 0.100 0.000 2.531 13 G HA2 0.009 3.969 3.960 -0.001 0.000 0.281 13 G HA3 0.009 3.969 3.960 -0.001 0.000 0.281 13 G C 0.976 175.930 174.900 0.090 0.000 1.382 13 G CA -0.403 44.767 45.100 0.117 0.000 1.045 13 G HN 0.567 nan 8.290 nan 0.000 0.533 14 S N -1.778 113.973 115.700 0.085 0.000 2.414 14 S HA -0.058 4.411 4.470 -0.001 0.000 0.227 14 S C 1.659 176.290 174.600 0.052 0.000 1.022 14 S CA 1.459 59.694 58.200 0.059 0.000 0.958 14 S CB -0.057 63.170 63.200 0.046 0.000 0.797 14 S HN 0.627 nan 8.310 nan 0.000 0.493 15 Q N -0.184 119.652 119.800 0.060 0.000 2.254 15 Q HA 0.358 4.697 4.340 -0.001 0.000 0.259 15 Q C -0.388 175.652 176.000 0.067 0.000 0.815 15 Q CA 0.118 55.951 55.803 0.051 0.000 0.961 15 Q CB 0.835 29.594 28.738 0.035 0.000 1.140 15 Q HN 0.388 nan 8.270 nan 0.000 0.502 16 K N 0.795 121.252 120.400 0.096 0.000 2.385 16 K HA 0.541 4.861 4.320 -0.001 0.000 0.248 16 K C -1.048 175.628 176.600 0.126 0.000 0.955 16 K CA -0.459 55.900 56.287 0.120 0.000 0.816 16 K CB 2.405 35.007 32.500 0.171 0.000 1.250 16 K HN -0.229 nan 8.250 nan 0.000 0.434 17 T N 1.281 115.904 114.554 0.114 0.000 2.807 17 T HA 0.367 4.717 4.350 -0.001 0.000 0.279 17 T C -0.755 174.002 174.700 0.095 0.000 0.993 17 T CA -0.620 61.537 62.100 0.096 0.000 0.970 17 T CB 1.367 70.280 68.868 0.075 0.000 0.950 17 T HN 0.156 nan 8.240 nan 0.000 0.441 18 V N 4.938 124.894 119.914 0.070 0.000 2.513 18 V HA 0.455 4.575 4.120 -0.001 0.000 0.299 18 V C -0.142 175.980 176.094 0.047 0.000 1.035 18 V CA -0.986 61.327 62.300 0.022 0.000 0.889 18 V CB 1.787 33.574 31.823 -0.060 0.000 0.988 18 V HN 0.790 nan 8.190 nan 0.000 0.440 19 M N 4.972 124.599 119.600 0.046 0.000 2.180 19 M HA 0.386 4.866 4.480 -0.001 0.000 0.358 19 M C -0.729 175.632 176.300 0.101 0.000 1.233 19 M CA -0.178 55.165 55.300 0.072 0.000 1.114 19 M CB 0.562 33.188 32.600 0.044 0.000 1.594 19 M HN 0.609 nan 8.290 nan 0.000 0.467 20 F N 7.074 127.016 119.950 -0.014 0.000 2.426 20 F HA 0.627 5.154 4.527 -0.001 0.000 0.348 20 F C -2.341 173.463 175.800 0.007 0.000 1.124 20 F CA -2.310 55.663 58.000 -0.044 0.000 1.008 20 F CB 1.414 40.340 39.000 -0.124 0.000 1.139 20 F HN 0.293 nan 8.300 nan 0.000 0.452 21 P HA 0.259 nan 4.420 nan 0.000 0.297 21 P C -0.505 176.360 177.300 -0.724 0.000 1.331 21 P CA -0.097 62.702 63.100 -0.502 0.000 0.803 21 P CB 1.135 32.682 31.700 -0.254 0.000 0.929 22 H N 2.567 121.417 119.070 -0.366 0.000 2.457 22 H HA -0.044 4.512 4.556 -0.001 0.000 0.294 22 H C 2.098 177.431 175.328 0.009 0.000 1.064 22 H CA 2.257 58.258 56.048 -0.078 0.000 1.330 22 H CB -0.260 29.563 29.762 0.103 0.000 1.395 22 H HN 0.488 nan 8.280 nan 0.000 0.541 23 A N 1.323 124.171 122.820 0.046 0.000 1.883 23 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 23 A C -0.150 177.400 177.584 -0.057 0.000 1.186 23 A CA 1.428 53.472 52.037 0.010 0.000 0.624 23 A CB -1.307 17.680 19.000 -0.021 0.000 0.822 23 A HN 0.341 nan 8.150 nan 0.000 0.444 24 P HA -0.090 nan 4.420 nan 0.000 0.234 24 P C -0.016 177.044 177.300 -0.401 0.000 1.167 24 P CA 1.195 64.106 63.100 -0.314 0.000 0.763 24 P CB -0.367 31.070 31.700 -0.439 0.000 0.835 25 H N -1.304 117.758 119.070 -0.014 0.000 2.542 25 H HA 0.197 4.753 4.556 -0.001 0.000 0.283 25 H C 1.499 176.878 175.328 0.085 0.000 1.059 25 H CA -0.067 56.013 56.048 0.053 0.000 1.162 25 H CB -0.087 29.737 29.762 0.103 0.000 1.539 25 H HN 0.167 nan 8.280 nan 0.000 0.543 26 E N 0.751 121.022 120.200 0.118 0.000 2.265 26 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 26 E C 0.631 177.288 176.600 0.096 0.000 0.996 26 E CA 0.879 57.346 56.400 0.113 0.000 0.832 26 E CB 0.185 29.923 29.700 0.063 0.000 0.756 26 E HN 0.186 nan 8.360 nan 0.000 0.491 27 K N 0.419 120.865 120.400 0.076 0.000 2.814 27 K HA 0.181 4.501 4.320 -0.001 0.000 0.213 27 K C -1.168 175.484 176.600 0.086 0.000 1.113 27 K CA -0.063 56.264 56.287 0.066 0.000 1.145 27 K CB 1.154 33.676 32.500 0.037 0.000 0.948 27 K HN -0.157 nan 8.250 nan 0.000 0.464 28 V N 1.038 121.028 119.914 0.127 0.000 2.540 28 V HA 0.214 4.334 4.120 -0.001 0.000 0.302 28 V C 0.077 176.250 176.094 0.132 0.000 1.035 28 V CA -1.163 61.218 62.300 0.135 0.000 0.873 28 V CB 1.817 33.752 31.823 0.186 0.000 0.992 28 V HN 0.292 nan 8.190 nan 0.000 0.428 29 E N 1.969 122.231 120.200 0.104 0.000 2.452 29 E HA -0.005 4.344 4.350 -0.001 0.000 0.261 29 E C 0.766 177.446 176.600 0.133 0.000 0.987 29 E CA -0.218 56.246 56.400 0.106 0.000 0.926 29 E CB 0.596 30.345 29.700 0.082 0.000 0.934 29 E HN 0.816 nan 8.360 nan 0.000 0.452 30 C N 2.276 121.680 119.300 0.173 0.000 2.401 30 C HA -0.152 4.308 4.460 -0.001 0.000 0.276 30 C C 2.462 177.551 174.990 0.165 0.000 1.233 30 C CA 0.234 59.403 59.018 0.252 0.000 1.753 30 C CB -0.709 27.235 27.740 0.341 0.000 2.029 30 C HN 0.706 nan 8.230 nan 0.000 0.478 31 V N 1.053 121.021 119.914 0.090 0.000 2.913 31 V HA -0.158 3.962 4.120 -0.001 0.000 0.260 31 V C 2.307 178.407 176.094 0.010 0.000 1.098 31 V CA 2.324 64.636 62.300 0.020 0.000 1.121 31 V CB -0.743 31.096 31.823 0.027 0.000 0.714 31 V HN 0.674 nan 8.190 nan 0.000 0.487 32 T N -0.850 113.722 114.554 0.030 0.000 2.699 32 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 32 T C 1.766 176.433 174.700 -0.056 0.000 1.036 32 T CA 2.155 64.264 62.100 0.014 0.000 1.147 32 T CB -0.389 68.495 68.868 0.026 0.000 0.862 32 T HN 0.677 nan 8.240 nan 0.000 0.446 33 C N -0.365 118.857 119.300 -0.130 0.000 2.543 33 C HA 0.139 4.599 4.460 -0.001 0.000 0.289 33 C C 1.366 176.111 174.990 -0.409 0.000 1.368 33 C CA -0.521 58.312 59.018 -0.309 0.000 1.778 33 C CB -0.637 26.814 27.740 -0.481 0.000 2.155 33 C HN 0.531 nan 8.230 nan 0.000 0.529 34 H N 2.344 121.276 119.070 -0.231 0.000 2.970 34 H HA 0.146 4.701 4.556 -0.001 0.000 0.226 34 H C 0.158 175.220 175.328 -0.444 0.000 1.909 34 H CA 0.194 55.996 56.048 -0.409 0.000 1.388 34 H CB -0.849 28.600 29.762 -0.521 0.000 1.773 34 H HN 0.727 nan 8.280 nan 0.000 0.559 35 H N -0.631 118.268 119.070 -0.285 0.000 2.679 35 H HA 0.207 4.762 4.556 -0.001 0.000 0.369 35 H C 0.293 175.486 175.328 -0.225 0.000 1.178 35 H CA -0.777 55.070 56.048 -0.336 0.000 1.419 35 H CB 0.648 29.921 29.762 -0.815 0.000 1.458 35 H HN 0.195 nan 8.280 nan 0.000 0.605 36 L N 1.325 122.564 121.223 0.028 0.000 2.467 36 L HA 0.219 4.559 4.340 -0.001 0.000 0.270 36 L C -0.369 176.580 176.870 0.132 0.000 1.205 36 L CA -0.468 54.389 54.840 0.028 0.000 0.828 36 L CB 0.596 42.689 42.059 0.056 0.000 1.101 36 L HN 0.465 nan 8.230 nan 0.000 0.479 37 V N 1.172 121.114 119.914 0.046 0.000 2.577 37 V HA 0.211 4.331 4.120 -0.001 0.000 0.303 37 V C -0.473 175.646 176.094 0.042 0.000 1.042 37 V CA -0.559 61.783 62.300 0.071 0.000 0.872 37 V CB 1.574 33.408 31.823 0.019 0.000 0.998 37 V HN 0.842 nan 8.190 nan 0.000 0.423 38 D N 3.854 124.284 120.400 0.050 0.000 2.811 38 D HA -0.194 4.446 4.640 -0.001 0.000 0.231 38 D C 1.339 177.657 176.300 0.029 0.000 1.157 38 D CA 1.900 55.920 54.000 0.033 0.000 0.716 38 D CB -1.111 39.701 40.800 0.021 0.000 1.077 38 D HN 1.529 nan 8.370 nan 0.000 0.428 39 G N -0.785 108.038 108.800 0.038 0.000 2.155 39 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 39 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 39 G C 0.182 175.097 174.900 0.024 0.000 0.983 39 G CA 0.933 46.053 45.100 0.033 0.000 0.676 39 G HN 0.546 nan 8.290 nan 0.000 0.528 40 K N 0.101 120.511 120.400 0.017 0.000 2.328 40 K HA 0.575 4.895 4.320 -0.001 0.000 0.246 40 K C -0.056 176.537 176.600 -0.012 0.000 0.955 40 K CA -0.955 55.337 56.287 0.009 0.000 0.817 40 K CB 1.991 34.497 32.500 0.009 0.000 1.208 40 K HN 0.249 nan 8.250 nan 0.000 0.432 41 E N 1.076 121.273 120.200 -0.006 0.000 2.398 41 E HA 0.101 4.450 4.350 -0.001 0.000 0.263 41 E C -0.550 176.001 176.600 -0.082 0.000 1.046 41 E CA 0.073 56.443 56.400 -0.051 0.000 0.908 41 E CB 0.837 30.565 29.700 0.047 0.000 0.963 41 E HN 0.565 nan 8.360 nan 0.000 0.431 42 S N 1.895 117.446 115.700 -0.248 0.000 2.536 42 S HA 0.356 4.826 4.470 -0.001 0.000 0.271 42 S C -1.120 173.223 174.600 -0.428 0.000 1.134 42 S CA -0.764 57.325 58.200 -0.185 0.000 0.897 42 S CB 0.583 63.697 63.200 -0.142 0.000 1.094 42 S HN 0.516 nan 8.310 nan 0.000 0.473 43 Y N 1.256 121.497 120.300 -0.098 0.000 2.706 43 Y HA 0.581 5.131 4.550 -0.001 0.000 0.255 43 Y C 1.200 177.069 175.900 -0.052 0.000 1.163 43 Y CA -0.257 57.746 58.100 -0.163 0.000 1.174 43 Y CB 0.320 38.596 38.460 -0.308 0.000 1.200 43 Y HN 1.014 nan 8.280 nan 0.000 0.544 44 A N 0.889 123.750 122.820 0.068 0.000 2.448 44 A HA 0.183 4.502 4.320 -0.001 0.000 0.239 44 A C 0.437 178.062 177.584 0.068 0.000 1.080 44 A CA -0.457 51.611 52.037 0.052 0.000 0.779 44 A CB 0.284 19.291 19.000 0.012 0.000 1.026 44 A HN 0.371 nan 8.150 nan 0.000 0.499 45 K N 0.439 120.874 120.400 0.060 0.000 2.485 45 K HA 0.035 4.355 4.320 -0.001 0.000 0.277 45 K C 0.941 177.566 176.600 0.042 0.000 0.990 45 K CA 0.050 56.371 56.287 0.058 0.000 0.994 45 K CB 0.193 32.722 32.500 0.050 0.000 0.906 45 K HN 0.728 nan 8.250 nan 0.000 0.488 46 C N 1.723 121.042 119.300 0.033 0.000 2.425 46 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 46 C C 2.076 177.145 174.990 0.132 0.000 1.280 46 C CA 0.863 59.931 59.018 0.084 0.000 1.744 46 C CB -0.964 26.790 27.740 0.022 0.000 1.989 46 C HN 1.018 nan 8.230 nan 0.000 0.491 47 G N 0.956 109.806 108.800 0.084 0.000 3.262 47 G HA2 0.234 4.193 3.960 -0.001 0.000 0.228 47 G HA3 0.234 4.193 3.960 -0.001 0.000 0.228 47 G C 0.495 175.425 174.900 0.049 0.000 1.197 47 G CA 0.393 45.545 45.100 0.087 0.000 0.819 47 G HN 0.628 nan 8.290 nan 0.000 0.531 48 S N -0.423 115.295 115.700 0.030 0.000 2.600 48 S HA 0.386 4.856 4.470 -0.001 0.000 0.265 48 S C 0.692 175.291 174.600 -0.002 0.000 1.325 48 S CA -0.371 57.838 58.200 0.014 0.000 1.002 48 S CB 1.399 64.605 63.200 0.010 0.000 0.921 48 S HN 0.172 nan 8.310 nan 0.000 0.554 49 S N 0.698 116.398 115.700 0.001 0.000 2.596 49 S HA 0.378 4.848 4.470 -0.001 0.000 0.298 49 S C 1.507 176.096 174.600 -0.019 0.000 1.255 49 S CA 0.684 58.882 58.200 -0.005 0.000 1.083 49 S CB -1.193 62.007 63.200 -0.000 0.000 0.837 49 S HN 2.081 nan 8.310 nan 0.000 0.499 50 G N 3.139 111.923 108.800 -0.027 0.000 2.195 50 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.246 50 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.246 50 G C 0.673 175.523 174.900 -0.083 0.000 0.984 50 G CA 0.137 45.212 45.100 -0.041 0.000 0.633 50 G HN 0.829 nan 8.290 nan 0.000 0.525 51 C N -0.757 118.476 119.300 -0.113 0.000 2.529 51 C HA 0.578 5.037 4.460 -0.001 0.000 0.076 51 C C 1.059 175.823 174.990 -0.376 0.000 2.319 51 C CA 0.014 58.874 59.018 -0.263 0.000 1.550 51 C CB -0.317 27.305 27.740 -0.197 0.000 2.479 51 C HN 0.470 nan 8.230 nan 0.000 0.351 52 H N 1.911 121.008 119.070 0.045 0.000 2.498 52 H HA 0.165 4.720 4.556 -0.001 0.000 0.239 52 H C -0.377 174.981 175.328 0.049 0.000 1.586 52 H CA 0.156 56.238 56.048 0.057 0.000 1.164 52 H CB -0.648 29.151 29.762 0.062 0.000 1.597 52 H HN 0.651 nan 8.280 nan 0.000 0.516 53 D N -0.901 119.541 120.400 0.069 0.000 2.336 53 D HA -0.062 4.578 4.640 -0.001 0.000 0.228 53 D C 0.059 176.396 176.300 0.061 0.000 1.120 53 D CA -0.251 53.784 54.000 0.058 0.000 0.839 53 D CB 0.228 41.042 40.800 0.023 0.000 0.932 53 D HN 0.074 nan 8.370 nan 0.000 0.509 54 D N 0.989 121.439 120.400 0.083 0.000 2.396 54 D HA 0.128 4.767 4.640 -0.001 0.000 0.225 54 D C 0.738 177.093 176.300 0.092 0.000 1.121 54 D CA -0.444 53.599 54.000 0.071 0.000 0.853 54 D CB 0.971 41.808 40.800 0.062 0.000 1.043 54 D HN 0.097 nan 8.370 nan 0.000 0.500 55 L N 2.841 124.111 121.223 0.077 0.000 2.607 55 L HA 0.084 4.424 4.340 -0.001 0.000 0.228 55 L C 1.726 178.641 176.870 0.074 0.000 1.123 55 L CA 0.254 55.149 54.840 0.091 0.000 0.890 55 L CB 0.086 42.192 42.059 0.078 0.000 1.103 55 L HN 0.393 nan 8.230 nan 0.000 0.468 56 T N -3.688 110.893 114.554 0.045 0.000 3.026 56 T HA 0.295 4.645 4.350 -0.001 0.000 0.245 56 T C 1.008 175.696 174.700 -0.022 0.000 1.004 56 T CA 0.294 62.400 62.100 0.009 0.000 1.069 56 T CB 0.230 69.096 68.868 -0.003 0.000 1.005 56 T HN 0.101 nan 8.240 nan 0.000 0.472 57 A N 1.938 124.755 122.820 -0.004 0.000 2.445 57 A HA 0.450 4.770 4.320 -0.001 0.000 0.242 57 A C 1.214 178.780 177.584 -0.031 0.000 1.075 57 A CA -0.393 51.625 52.037 -0.031 0.000 0.777 57 A CB 0.358 19.349 19.000 -0.015 0.000 1.013 57 A HN 0.246 nan 8.150 nan 0.000 0.493 58 K N 0.324 120.665 120.400 -0.100 0.000 2.379 58 K HA 0.119 4.438 4.320 -0.001 0.000 0.194 58 K C -0.171 176.487 176.600 0.097 0.000 1.031 58 K CA 0.760 56.982 56.287 -0.107 0.000 1.037 58 K CB 0.146 32.459 32.500 -0.311 0.000 0.824 58 K HN 0.582 nan 8.250 nan 0.000 0.516 59 K N -0.626 119.741 120.400 -0.055 0.000 2.443 59 K HA 0.578 4.898 4.320 -0.001 0.000 0.251 59 K C -0.579 175.760 176.600 -0.435 0.000 0.972 59 K CA -0.137 55.963 56.287 -0.312 0.000 0.833 59 K CB 2.220 34.569 32.500 -0.251 0.000 1.317 59 K HN 0.147 nan 8.250 nan 0.000 0.441 60 G N 0.882 109.125 108.800 -0.929 0.000 2.690 60 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 60 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 60 G C 0.362 175.184 174.900 -0.129 0.000 1.277 60 G CA -0.129 44.697 45.100 -0.456 0.000 0.799 60 G HN 0.585 nan 8.290 nan 0.000 0.613 61 E N 0.243 120.468 120.200 0.042 0.000 2.130 61 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 61 E C 1.983 178.756 176.600 0.289 0.000 0.998 61 E CA 1.588 58.119 56.400 0.218 0.000 0.806 61 E CB -0.092 29.701 29.700 0.156 0.000 0.738 61 E HN 0.495 nan 8.360 nan 0.000 0.459 62 K N 0.674 121.176 120.400 0.170 0.000 2.459 62 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 62 K C 0.926 177.657 176.600 0.219 0.000 1.030 62 K CA 0.067 56.459 56.287 0.176 0.000 1.026 62 K CB 0.078 32.621 32.500 0.071 0.000 0.809 62 K HN -0.078 nan 8.250 nan 0.000 0.504 63 S N 1.767 117.593 115.700 0.210 0.000 2.455 63 S HA 0.075 4.545 4.470 -0.001 0.000 0.278 63 S C 1.192 175.941 174.600 0.247 0.000 1.216 63 S CA -0.509 57.818 58.200 0.212 0.000 1.055 63 S CB 0.456 63.772 63.200 0.193 0.000 0.939 63 S HN 0.145 nan 8.310 nan 0.000 0.494 64 L N 6.862 128.214 121.223 0.216 0.000 2.042 64 L HA -0.016 4.324 4.340 -0.001 0.000 0.210 64 L C 1.811 178.787 176.870 0.177 0.000 1.076 64 L CA 2.023 56.954 54.840 0.152 0.000 0.749 64 L CB -1.161 40.984 42.059 0.143 0.000 0.893 64 L HN 0.944 nan 8.230 nan 0.000 0.432 65 Y N -1.520 118.877 120.300 0.162 0.000 2.128 65 Y HA -0.374 4.177 4.550 0.000 0.000 0.284 65 Y C 2.526 178.617 175.900 0.318 0.000 1.154 65 Y CA 2.311 60.572 58.100 0.268 0.000 1.149 65 Y CB -0.562 37.986 38.460 0.146 0.000 0.976 65 Y HN 0.361 nan 8.280 nan 0.000 0.505 66 Y N 0.358 120.817 120.300 0.265 0.000 2.145 66 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 66 Y C 2.542 178.436 175.900 -0.010 0.000 1.145 66 Y CA 2.064 60.252 58.100 0.146 0.000 1.148 66 Y CB -0.816 37.717 38.460 0.122 0.000 0.981 66 Y HN 0.068 nan 8.280 nan 0.000 0.507 67 V N -2.901 116.973 119.914 -0.067 0.000 2.970 67 V HA -0.096 4.024 4.120 -0.001 0.000 0.260 67 V C 1.837 177.737 176.094 -0.322 0.000 1.100 67 V CA 1.399 63.527 62.300 -0.287 0.000 1.122 67 V CB -1.100 30.459 31.823 -0.441 0.000 0.721 67 V HN 0.214 nan 8.190 nan 0.000 0.483 68 V N 0.901 120.632 119.914 -0.305 0.000 2.426 68 V HA -0.026 4.094 4.120 -0.001 0.000 0.242 68 V C 2.320 178.088 176.094 -0.544 0.000 1.036 68 V CA 2.253 64.269 62.300 -0.474 0.000 1.044 68 V CB -0.656 30.811 31.823 -0.592 0.000 0.688 68 V HN 0.651 nan 8.190 nan 0.000 0.462 69 H N -0.487 118.351 119.070 -0.387 0.000 2.648 69 H HA 0.548 5.104 4.556 -0.000 0.000 0.265 69 H C 1.035 176.212 175.328 -0.251 0.000 0.961 69 H CA 0.351 56.185 56.048 -0.357 0.000 1.185 69 H CB 0.007 29.410 29.762 -0.599 0.000 1.449 69 H HN 0.419 nan 8.280 nan 0.000 0.523 70 A N 1.354 124.040 122.820 -0.223 0.000 2.511 70 A HA 0.067 4.387 4.320 -0.001 0.000 0.242 70 A C 1.542 179.020 177.584 -0.175 0.000 1.069 70 A CA -0.007 51.874 52.037 -0.259 0.000 0.763 70 A CB 0.233 18.811 19.000 -0.704 0.000 1.001 70 A HN 0.544 nan 8.150 nan 0.000 0.498 71 R N 2.286 122.736 120.500 -0.084 0.000 2.282 71 R HA 0.098 4.438 4.340 -0.001 0.000 0.195 71 R C 1.128 177.397 176.300 -0.052 0.000 0.909 71 R CA 0.747 56.815 56.100 -0.055 0.000 1.039 71 R CB -0.098 30.196 30.300 -0.010 0.000 1.015 71 R HN 0.861 nan 8.270 nan 0.000 0.513 72 G N 0.892 109.663 108.800 -0.049 0.000 2.466 72 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.279 72 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.279 72 G C -0.828 174.045 174.900 -0.044 0.000 1.410 72 G CA -0.422 44.667 45.100 -0.019 0.000 1.065 72 G HN 0.241 nan 8.290 nan 0.000 0.547 73 E N -0.245 119.947 120.200 -0.015 0.000 2.180 73 E HA 0.492 4.842 4.350 -0.001 0.000 0.283 73 E C 0.008 176.585 176.600 -0.038 0.000 1.061 73 E CA 0.126 56.511 56.400 -0.026 0.000 0.861 73 E CB 1.042 30.737 29.700 -0.008 0.000 1.056 73 E HN 0.274 nan 8.360 nan 0.000 0.407 74 L N 2.385 123.559 121.223 -0.082 0.000 2.309 74 L HA 0.430 4.769 4.340 -0.001 0.000 0.261 74 L C 1.155 177.943 176.870 -0.136 0.000 1.021 74 L CA -1.038 53.742 54.840 -0.100 0.000 0.823 74 L CB 1.666 43.630 42.059 -0.159 0.000 1.366 74 L HN 0.387 nan 8.230 nan 0.000 0.423 75 K N -0.342 119.943 120.400 -0.191 0.000 2.418 75 K HA 0.141 4.461 4.320 -0.001 0.000 0.195 75 K C 0.024 176.216 176.600 -0.681 0.000 1.035 75 K CA 0.569 56.635 56.287 -0.369 0.000 1.003 75 K CB 0.108 32.370 32.500 -0.396 0.000 0.793 75 K HN 0.443 nan 8.250 nan 0.000 0.494 76 H N -0.161 118.827 119.070 -0.136 0.000 2.894 76 H HA 0.210 4.766 4.556 -0.001 0.000 0.368 76 H C -0.518 174.733 175.328 -0.129 0.000 1.181 76 H CA -0.616 55.351 56.048 -0.135 0.000 1.146 76 H CB 1.636 31.290 29.762 -0.180 0.000 1.839 76 H HN -0.238 nan 8.280 nan 0.000 0.557 77 T N 1.981 116.549 114.554 0.024 0.000 2.761 77 T HA 0.186 4.536 4.350 -0.001 0.000 0.296 77 T C 0.778 175.412 174.700 -0.109 0.000 0.934 77 T CA -0.467 61.603 62.100 -0.050 0.000 1.091 77 T CB 0.162 69.013 68.868 -0.030 0.000 0.896 77 T HN 0.592 nan 8.240 nan 0.000 0.515 78 S N 1.923 117.526 115.700 -0.162 0.000 2.645 78 S HA 0.132 4.601 4.470 -0.001 0.000 0.266 78 S C 1.729 176.169 174.600 -0.267 0.000 1.258 78 S CA -0.848 57.209 58.200 -0.237 0.000 0.990 78 S CB 0.372 63.407 63.200 -0.275 0.000 0.967 78 S HN 0.805 nan 8.310 nan 0.000 0.556 79 C N 0.617 119.699 119.300 -0.363 0.000 2.413 79 C HA -0.068 4.392 4.460 -0.001 0.000 0.277 79 C C 2.654 177.354 174.990 -0.483 0.000 1.228 79 C CA 0.177 58.903 59.018 -0.487 0.000 1.731 79 C CB -1.628 25.786 27.740 -0.543 0.000 2.042 79 C HN 0.788 nan 8.230 nan 0.000 0.468 80 L N 1.042 122.065 121.223 -0.334 0.000 2.156 80 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 80 L C 2.814 179.629 176.870 -0.092 0.000 1.095 80 L CA 1.987 56.720 54.840 -0.177 0.000 0.770 80 L CB -1.672 40.313 42.059 -0.123 0.000 0.914 80 L HN 0.381 nan 8.230 nan 0.000 0.439 81 A N -0.829 121.920 122.820 -0.119 0.000 1.877 81 A HA -0.274 4.045 4.320 -0.001 0.000 0.216 81 A C 2.596 180.166 177.584 -0.024 0.000 1.186 81 A CA 1.831 53.827 52.037 -0.069 0.000 0.620 81 A CB -1.227 17.721 19.000 -0.087 0.000 0.822 81 A HN 0.519 nan 8.150 nan 0.000 0.443 82 C N -0.780 118.501 119.300 -0.032 0.000 2.446 82 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 82 C C 2.553 177.630 174.990 0.146 0.000 1.275 82 C CA 1.323 60.370 59.018 0.048 0.000 1.727 82 C CB -1.659 26.117 27.740 0.061 0.000 2.010 82 C HN 0.720 nan 8.230 nan 0.000 0.486 83 H N -0.659 118.408 119.070 -0.005 0.000 2.387 83 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 83 H C 2.663 177.988 175.328 -0.005 0.000 1.099 83 H CA 1.386 57.434 56.048 0.001 0.000 1.315 83 H CB -0.095 29.666 29.762 -0.001 0.000 1.380 83 H HN 0.523 nan 8.280 nan 0.000 0.513 84 S N 0.518 116.288 115.700 0.116 0.000 2.383 84 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 84 S C 1.920 176.544 174.600 0.040 0.000 1.030 84 S CA 1.431 59.666 58.200 0.058 0.000 1.002 84 S CB 0.014 63.234 63.200 0.033 0.000 0.829 84 S HN 0.370 nan 8.310 nan 0.000 0.467 85 K N 0.256 120.681 120.400 0.041 0.000 2.057 85 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 85 K C 2.044 178.658 176.600 0.022 0.000 1.050 85 K CA 1.374 57.677 56.287 0.027 0.000 0.935 85 K CB -0.347 32.169 32.500 0.026 0.000 0.715 85 K HN 0.226 nan 8.250 nan 0.000 0.439 86 V N 1.066 120.998 119.914 0.029 0.000 2.343 86 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 86 V C 2.174 178.257 176.094 -0.017 0.000 1.051 86 V CA 1.489 63.788 62.300 -0.002 0.000 1.036 86 V CB -0.287 31.520 31.823 -0.027 0.000 0.654 86 V HN 0.092 nan 8.190 nan 0.000 0.451 87 V N 0.181 120.089 119.914 -0.010 0.000 2.809 87 V HA -0.141 3.979 4.120 -0.001 0.000 0.256 87 V C 2.608 178.699 176.094 -0.006 0.000 1.080 87 V CA 1.404 63.695 62.300 -0.015 0.000 1.102 87 V CB -0.799 31.022 31.823 -0.003 0.000 0.705 87 V HN 0.545 nan 8.190 nan 0.000 0.475 88 A N 0.027 122.849 122.820 0.002 0.000 1.940 88 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 88 A C 2.153 179.735 177.584 -0.003 0.000 1.176 88 A CA 1.993 54.031 52.037 0.002 0.000 0.631 88 A CB -0.310 18.694 19.000 0.005 0.000 0.814 88 A HN 0.630 nan 8.150 nan 0.000 0.446 89 E N -0.932 119.264 120.200 -0.005 0.000 2.318 89 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 89 E C 0.007 176.598 176.600 -0.014 0.000 0.998 89 E CA 0.506 56.901 56.400 -0.008 0.000 0.859 89 E CB 0.164 29.860 29.700 -0.008 0.000 0.812 89 E HN 0.429 nan 8.360 nan 0.000 0.492 90 K N 1.066 121.454 120.400 -0.020 0.000 2.842 90 K HA 0.164 4.484 4.320 -0.001 0.000 0.176 90 K C -2.303 174.282 176.600 -0.026 0.000 1.080 90 K CA -1.267 55.004 56.287 -0.027 0.000 0.954 90 K CB 1.597 34.073 32.500 -0.040 0.000 1.203 90 K HN -0.103 nan 8.250 nan 0.000 0.611 91 P HA -0.235 nan 4.420 nan 0.000 0.225 91 P C 0.977 178.267 177.300 -0.015 0.000 1.148 91 P CA 1.155 64.247 63.100 -0.013 0.000 0.779 91 P CB 0.297 31.992 31.700 -0.008 0.000 0.780 92 E N 0.685 120.873 120.200 -0.019 0.000 2.265 92 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 92 E C 1.530 178.115 176.600 -0.026 0.000 0.996 92 E CA 0.876 57.264 56.400 -0.020 0.000 0.832 92 E CB -1.100 28.587 29.700 -0.021 0.000 0.756 92 E HN 0.350 nan 8.360 nan 0.000 0.491 93 L N 0.641 121.843 121.223 -0.036 0.000 2.653 93 L HA 0.191 4.531 4.340 -0.001 0.000 0.231 93 L C 2.419 179.265 176.870 -0.040 0.000 1.153 93 L CA -0.105 54.705 54.840 -0.051 0.000 0.933 93 L CB -0.144 41.865 42.059 -0.082 0.000 1.175 93 L HN 0.040 nan 8.230 nan 0.000 0.473 94 K N 1.509 121.898 120.400 -0.019 0.000 2.020 94 K HA -0.264 4.056 4.320 -0.001 0.000 0.212 94 K C 2.135 178.740 176.600 0.008 0.000 1.050 94 K CA 1.784 58.069 56.287 -0.003 0.000 0.929 94 K CB 0.092 32.595 32.500 0.005 0.000 0.714 94 K HN 0.127 nan 8.250 nan 0.000 0.443 95 K N 0.143 120.548 120.400 0.008 0.000 2.057 95 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 95 K C 1.613 178.226 176.600 0.022 0.000 1.050 95 K CA 1.882 58.182 56.287 0.022 0.000 0.935 95 K CB -0.015 32.497 32.500 0.020 0.000 0.715 95 K HN 0.163 nan 8.250 nan 0.000 0.439 96 D N 0.661 121.060 120.400 -0.001 0.000 2.123 96 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 96 D C 1.664 177.959 176.300 -0.008 0.000 0.992 96 D CA 1.182 55.175 54.000 -0.011 0.000 0.833 96 D CB 0.098 40.873 40.800 -0.043 0.000 0.954 96 D HN 0.266 nan 8.370 nan 0.000 0.455 97 L N -0.560 120.646 121.223 -0.029 0.000 2.590 97 L HA 0.114 4.454 4.340 -0.001 0.000 0.227 97 L C 1.634 178.601 176.870 0.162 0.000 1.099 97 L CA 0.833 55.656 54.840 -0.028 0.000 0.872 97 L CB 0.287 42.169 42.059 -0.296 0.000 1.088 97 L HN 0.081 nan 8.230 nan 0.000 0.479 98 T N -4.721 109.893 114.554 0.099 0.000 3.041 98 T HA 0.187 4.536 4.350 -0.001 0.000 0.276 98 T C 0.939 175.701 174.700 0.104 0.000 0.948 98 T CA 0.133 62.301 62.100 0.113 0.000 0.885 98 T CB 0.271 69.191 68.868 0.086 0.000 1.175 98 T HN 0.077 nan 8.240 nan 0.000 0.529 99 G N 0.247 109.103 108.800 0.094 0.000 2.491 99 G HA2 0.352 4.312 3.960 -0.001 0.000 0.242 99 G HA3 0.352 4.312 3.960 -0.001 0.000 0.242 99 G C 0.918 175.907 174.900 0.148 0.000 1.266 99 G CA -0.231 44.928 45.100 0.098 0.000 0.844 99 G HN 0.461 nan 8.290 nan 0.000 0.571 100 C N 1.202 120.579 119.300 0.129 0.000 2.514 100 C HA 0.526 4.986 4.460 -0.001 0.000 0.271 100 C C 1.578 176.633 174.990 0.108 0.000 1.399 100 C CA 0.484 59.588 59.018 0.142 0.000 1.765 100 C CB -1.535 26.246 27.740 0.068 0.000 1.893 100 C HN 0.898 nan 8.230 nan 0.000 0.531 101 A N -0.398 122.482 122.820 0.099 0.000 2.515 101 A HA 0.661 4.981 4.320 -0.001 0.000 0.298 101 A C 0.106 177.742 177.584 0.086 0.000 1.059 101 A CA -0.510 51.578 52.037 0.085 0.000 0.698 101 A CB 0.498 19.524 19.000 0.043 0.000 1.289 101 A HN 0.311 nan 8.150 nan 0.000 0.404 102 K N -0.144 120.307 120.400 0.085 0.000 3.035 102 K HA -0.173 4.147 4.320 -0.001 0.000 0.262 102 K C 0.411 177.050 176.600 0.064 0.000 1.024 102 K CA 1.175 57.500 56.287 0.064 0.000 0.748 102 K CB -2.156 30.370 32.500 0.044 0.000 1.247 102 K HN 1.161 nan 8.250 nan 0.000 0.482 103 S N -1.327 114.426 115.700 0.089 0.000 2.758 103 S HA 0.463 4.932 4.470 -0.001 0.000 0.292 103 S C 1.019 175.646 174.600 0.045 0.000 1.131 103 S CA -1.059 57.182 58.200 0.068 0.000 0.997 103 S CB 1.510 64.766 63.200 0.095 0.000 1.111 103 S HN 0.002 nan 8.310 nan 0.000 0.552 104 K N -0.077 120.336 120.400 0.022 0.000 2.288 104 K HA 0.070 4.390 4.320 -0.001 0.000 0.201 104 K C 1.925 178.519 176.600 -0.010 0.000 1.048 104 K CA 0.687 56.977 56.287 0.004 0.000 0.956 104 K CB -1.047 31.446 32.500 -0.011 0.000 0.746 104 K HN 0.649 nan 8.250 nan 0.000 0.461 105 C N -0.123 119.153 119.300 -0.041 0.000 2.486 105 C HA 0.015 4.474 4.460 -0.001 0.000 0.279 105 C C 1.085 175.910 174.990 -0.276 0.000 1.302 105 C CA 0.075 58.984 59.018 -0.183 0.000 1.720 105 C CB -0.568 26.988 27.740 -0.306 0.000 2.030 105 C HN 0.366 nan 8.230 nan 0.000 0.490 106 H N 0.392 119.501 119.070 0.065 0.000 2.340 106 H HA 0.312 4.867 4.556 -0.000 0.000 0.233 106 H C -2.480 172.877 175.328 0.048 0.000 1.435 106 H CA -1.791 54.295 56.048 0.062 0.000 1.389 106 H CB -0.146 29.661 29.762 0.074 0.000 1.491 106 H HN 0.356 nan 8.280 nan 0.000 0.518 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.147 63.100 0.079 0.000 0.800 107 P CB 0.000 31.731 31.700 0.052 0.000 0.726