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 2eij_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N -1.391 114.309 115.700 0.000 0.000 2.638 2 S HA 0.898 5.368 4.470 -0.000 0.000 0.274 2 S C -0.100 174.500 174.600 0.000 0.000 1.157 2 S CA 0.174 58.374 58.200 0.000 0.000 0.826 2 S CB 1.437 64.637 63.200 0.000 0.000 1.139 2 S HN 2.138 nan 8.310 nan 0.000 0.474 3 G N -0.849 107.951 108.800 0.000 0.000 2.341 3 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 3 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 3 G C -0.319 174.581 174.900 0.000 0.000 1.274 3 G CA -0.031 45.069 45.100 0.000 0.000 0.853 3 G HN 1.380 nan 8.290 nan 0.000 0.493 4 G N -2.553 106.247 108.800 0.000 0.000 3.302 4 G HA2 0.664 4.624 3.960 -0.000 0.000 0.170 4 G HA3 0.664 4.624 3.960 -0.000 0.000 0.170 4 G C 0.981 175.881 174.900 -0.000 0.000 1.119 4 G CA 0.835 45.935 45.100 -0.000 0.000 0.826 4 G HN 2.397 nan 8.290 nan 0.000 0.646 5 G N -2.173 106.627 108.800 -0.000 0.000 2.176 5 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.232 5 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.232 5 G C 0.002 174.901 174.900 -0.001 0.000 0.986 5 G CA 0.333 45.433 45.100 -0.000 0.000 0.643 5 G HN 1.301 nan 8.290 nan 0.000 0.522 6 V N 3.610 123.524 119.914 -0.001 0.000 2.370 6 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 6 V C -0.756 175.338 176.094 -0.001 0.000 1.029 6 V CA -1.301 60.998 62.300 -0.001 0.000 0.870 6 V CB 1.429 33.251 31.823 -0.001 0.000 0.984 6 V HN 0.339 nan 8.190 nan 0.000 0.451 7 P HA 0.228 nan 4.420 nan 0.000 0.270 7 P C -0.190 177.110 177.300 -0.002 0.000 1.223 7 P CA -0.055 63.044 63.100 -0.001 0.000 0.785 7 P CB 0.644 32.343 31.700 -0.002 0.000 0.923 8 T N -2.653 111.900 114.554 -0.001 0.000 2.948 8 T HA 0.226 4.576 4.350 -0.000 0.000 0.285 8 T C 0.830 175.529 174.700 -0.002 0.000 1.019 8 T CA -0.603 61.497 62.100 -0.001 0.000 1.013 8 T CB 1.042 69.910 68.868 0.000 0.000 1.117 8 T HN 0.180 nan 8.240 nan 0.000 0.533 9 D N 0.120 120.519 120.400 -0.002 0.000 2.117 9 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 9 D C 1.853 178.152 176.300 -0.002 0.000 0.987 9 D CA 1.354 55.352 54.000 -0.003 0.000 0.829 9 D CB -0.213 40.585 40.800 -0.003 0.000 0.961 9 D HN 0.822 nan 8.370 nan 0.000 0.460 10 E N 1.202 121.403 120.200 0.001 0.000 2.118 10 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 10 E C 1.613 178.214 176.600 0.002 0.000 0.992 10 E CA 1.340 57.742 56.400 0.002 0.000 0.804 10 E CB -0.026 29.676 29.700 0.004 0.000 0.741 10 E HN 0.345 nan 8.360 nan 0.000 0.458 11 E N -0.763 119.438 120.200 0.001 0.000 2.190 11 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 11 E C 1.773 178.373 176.600 -0.000 0.000 0.978 11 E CA 0.780 57.180 56.400 0.001 0.000 0.839 11 E CB 0.117 29.817 29.700 0.001 0.000 0.787 11 E HN 0.258 nan 8.360 nan 0.000 0.473 12 Q N -0.010 119.789 119.800 -0.002 0.000 2.245 12 Q HA 0.255 4.595 4.340 -0.000 0.000 0.236 12 Q C -0.084 175.912 176.000 -0.007 0.000 0.842 12 Q CA -0.128 55.673 55.803 -0.004 0.000 0.945 12 Q CB 0.808 29.544 28.738 -0.004 0.000 1.122 12 Q HN 0.105 nan 8.270 nan 0.000 0.506 13 A N 0.511 123.326 122.820 -0.007 0.000 2.498 13 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 13 A C 0.139 177.716 177.584 -0.013 0.000 1.068 13 A CA 0.610 52.640 52.037 -0.012 0.000 0.766 13 A CB 0.677 19.669 19.000 -0.012 0.000 1.003 13 A HN 0.254 nan 8.150 nan 0.000 0.497 14 T N 0.127 114.670 114.554 -0.019 0.000 2.716 14 T HA 0.653 5.003 4.350 -0.000 0.000 0.286 14 T C 0.860 175.542 174.700 -0.031 0.000 1.052 14 T CA 1.098 63.187 62.100 -0.019 0.000 1.024 14 T CB 0.607 69.466 68.868 -0.015 0.000 1.349 14 T HN 2.535 nan 8.240 nan 0.000 0.525 15 G N 1.061 109.843 108.800 -0.029 0.000 2.627 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.312 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.312 15 G C 0.904 175.761 174.900 -0.073 0.000 1.299 15 G CA 0.727 45.801 45.100 -0.043 0.000 0.989 15 G HN 1.028 nan 8.290 nan 0.000 0.547 16 L N 0.979 122.132 121.223 -0.117 0.000 2.083 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 16 L C 2.709 179.463 176.870 -0.194 0.000 1.083 16 L CA 2.999 57.706 54.840 -0.221 0.000 0.752 16 L CB -0.703 41.184 42.059 -0.285 0.000 0.899 16 L HN 0.820 nan 8.230 nan 0.000 0.433 17 E N -0.494 119.634 120.200 -0.121 0.000 2.058 17 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 17 E C 2.422 178.986 176.600 -0.059 0.000 0.997 17 E CA 1.466 57.815 56.400 -0.085 0.000 0.801 17 E CB -0.184 29.482 29.700 -0.057 0.000 0.746 17 E HN 0.484 nan 8.360 nan 0.000 0.450 18 R N 0.474 120.947 120.500 -0.046 0.000 2.081 18 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 18 R C 2.201 178.495 176.300 -0.010 0.000 1.131 18 R CA 1.910 57.997 56.100 -0.022 0.000 0.960 18 R CB -0.064 30.227 30.300 -0.015 0.000 0.856 18 R HN 0.253 nan 8.270 nan 0.000 0.436 19 E N -0.290 119.898 120.200 -0.019 0.000 2.058 19 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 19 E C 2.016 178.656 176.600 0.065 0.000 0.997 19 E CA 1.689 58.108 56.400 0.032 0.000 0.801 19 E CB -0.035 29.695 29.700 0.051 0.000 0.746 19 E HN 0.182 nan 8.360 nan 0.000 0.450 20 V N 1.614 121.531 119.914 0.005 0.000 2.332 20 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 20 V C 2.392 178.512 176.094 0.044 0.000 1.055 20 V CA 1.932 64.263 62.300 0.051 0.000 1.038 20 V CB -0.426 31.382 31.823 -0.025 0.000 0.651 20 V HN 0.345 nan 8.190 nan 0.000 0.450 21 M N -0.656 118.953 119.600 0.016 0.000 2.086 21 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 21 M C 2.115 178.430 176.300 0.025 0.000 1.067 21 M CA 2.023 57.332 55.300 0.015 0.000 1.116 21 M CB -0.145 32.458 32.600 0.004 0.000 1.348 21 M HN 0.255 nan 8.290 nan 0.000 0.407 22 L N 0.022 121.262 121.223 0.028 0.000 2.056 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 22 L C 2.794 179.687 176.870 0.039 0.000 1.078 22 L CA 1.182 56.041 54.840 0.031 0.000 0.749 22 L CB -1.081 40.998 42.059 0.032 0.000 0.901 22 L HN 0.406 nan 8.230 nan 0.000 0.433 23 A N 0.174 123.025 122.820 0.052 0.000 1.902 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 23 A C 2.544 180.154 177.584 0.044 0.000 1.181 23 A CA 1.737 53.805 52.037 0.052 0.000 0.623 23 A CB -0.738 18.308 19.000 0.076 0.000 0.818 23 A HN 0.399 nan 8.150 nan 0.000 0.443 24 A N -0.254 122.593 122.820 0.045 0.000 1.940 24 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 24 A C 2.223 179.823 177.584 0.027 0.000 1.176 24 A CA 1.838 53.896 52.037 0.035 0.000 0.631 24 A CB -0.500 18.520 19.000 0.033 0.000 0.814 24 A HN 0.592 nan 8.150 nan 0.000 0.446 25 R N -0.009 120.507 120.500 0.026 0.000 2.096 25 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 25 R C 1.543 177.857 176.300 0.023 0.000 1.127 25 R CA 1.777 57.890 56.100 0.022 0.000 0.968 25 R CB -0.194 30.119 30.300 0.022 0.000 0.861 25 R HN 0.458 nan 8.270 nan 0.000 0.440 26 K N -0.876 119.540 120.400 0.027 0.000 2.487 26 K HA 0.106 4.426 4.320 -0.000 0.000 0.192 26 K C 0.606 177.221 176.600 0.024 0.000 1.027 26 K CA 0.541 56.845 56.287 0.027 0.000 1.054 26 K CB 0.585 33.106 32.500 0.035 0.000 0.824 26 K HN 0.491 nan 8.250 nan 0.000 0.510 27 G N 1.803 110.616 108.800 0.023 0.000 2.147 27 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 27 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 27 G C -0.282 174.630 174.900 0.021 0.000 1.005 27 G CA 0.099 45.211 45.100 0.020 0.000 0.713 27 G HN 0.357 nan 8.290 nan 0.000 0.515 28 Q N -0.677 119.137 119.800 0.023 0.000 2.215 28 Q HA 0.590 4.930 4.340 -0.000 0.000 0.256 28 Q C -0.701 175.311 176.000 0.020 0.000 0.972 28 Q CA -0.656 55.158 55.803 0.018 0.000 0.889 28 Q CB 1.477 30.224 28.738 0.015 0.000 1.281 28 Q HN 0.129 nan 8.270 nan 0.000 0.456 29 D N 0.723 121.127 120.400 0.006 0.000 2.656 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.303 29 D C -1.820 174.458 176.300 -0.036 0.000 1.199 29 D CA -1.681 52.325 54.000 0.011 0.000 0.797 29 D CB 0.785 41.595 40.800 0.016 0.000 1.170 29 D HN 0.268 nan 8.370 nan 0.000 0.509 30 P HA -0.119 nan 4.420 nan 0.000 0.220 30 P C 0.476 177.473 177.300 -0.504 0.000 1.148 30 P CA 0.746 63.658 63.100 -0.313 0.000 0.803 30 P CB 0.082 31.528 31.700 -0.424 0.000 0.782 31 Y N 0.019 120.317 120.300 -0.003 0.000 2.625 31 Y HA 0.235 4.785 4.550 -0.000 0.000 0.285 31 Y C 0.662 176.560 175.900 -0.004 0.000 1.168 31 Y CA -0.554 57.543 58.100 -0.005 0.000 1.250 31 Y CB -0.846 37.609 38.460 -0.007 0.000 1.130 31 Y HN -0.078 nan 8.280 nan 0.000 0.526 32 N N 0.980 119.708 118.700 0.048 0.000 2.705 32 N HA -0.252 4.488 4.740 -0.000 0.000 0.255 32 N C 0.667 176.208 175.510 0.051 0.000 1.008 32 N CA 0.882 53.953 53.050 0.036 0.000 0.742 32 N CB -1.089 37.409 38.487 0.020 0.000 0.906 32 N HN 0.534 nan 8.380 nan 0.000 0.541 33 I N -0.490 120.115 120.570 0.059 0.000 2.716 33 I HA -0.016 4.154 4.170 -0.000 0.000 0.259 33 I C 1.061 177.197 176.117 0.032 0.000 1.172 33 I CA 0.799 62.128 61.300 0.048 0.000 1.478 33 I CB 0.161 38.194 38.000 0.055 0.000 1.104 33 I HN 0.130 nan 8.210 nan 0.000 0.439 34 L N 0.498 121.737 121.223 0.028 0.000 2.334 34 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 34 L C 0.132 177.012 176.870 0.017 0.000 1.020 34 L CA -0.888 53.964 54.840 0.021 0.000 0.812 34 L CB 1.290 43.360 42.059 0.019 0.000 1.264 34 L HN -0.091 nan 8.230 nan 0.000 0.439 35 A N 2.792 125.621 122.820 0.014 0.000 2.309 35 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 35 A C -2.092 175.500 177.584 0.013 0.000 1.206 35 A CA -1.181 50.863 52.037 0.012 0.000 0.850 35 A CB -0.490 18.516 19.000 0.009 0.000 1.118 35 A HN 0.492 nan 8.150 nan 0.000 0.523 36 P HA 0.259 nan 4.420 nan 0.000 0.271 36 P C -0.711 176.601 177.300 0.019 0.000 1.218 36 P CA -0.246 62.866 63.100 0.019 0.000 0.780 36 P CB 0.656 32.372 31.700 0.026 0.000 0.901 37 K N 1.168 121.577 120.400 0.015 0.000 2.205 37 K HA 0.547 4.867 4.320 -0.000 0.000 0.279 37 K C 0.155 176.761 176.600 0.010 0.000 1.027 37 K CA -0.361 55.932 56.287 0.011 0.000 0.932 37 K CB 0.676 33.180 32.500 0.006 0.000 1.032 37 K HN 0.554 nan 8.250 nan 0.000 0.466 38 A N 1.996 124.819 122.820 0.005 0.000 2.371 38 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 38 A C 0.475 178.047 177.584 -0.020 0.000 1.089 38 A CA -0.179 51.853 52.037 -0.007 0.000 0.794 38 A CB -0.151 18.843 19.000 -0.011 0.000 1.029 38 A HN 0.840 nan 8.150 nan 0.000 0.488 39 T N -1.147 113.384 114.554 -0.037 0.000 2.891 39 T HA 0.344 4.694 4.350 -0.000 0.000 0.294 39 T C 1.425 176.098 174.700 -0.045 0.000 1.065 39 T CA 0.256 62.334 62.100 -0.037 0.000 0.936 39 T CB 0.202 69.044 68.868 -0.043 0.000 1.415 39 T HN 1.207 nan 8.240 nan 0.000 0.572 40 S N -1.048 114.628 115.700 -0.041 0.000 2.515 40 S HA 0.216 4.686 4.470 -0.000 0.000 0.231 40 S C 1.960 176.534 174.600 -0.044 0.000 0.987 40 S CA 0.495 58.673 58.200 -0.036 0.000 0.936 40 S CB -1.337 61.845 63.200 -0.030 0.000 0.766 40 S HN 2.085 nan 8.310 nan 0.000 0.528 41 G N 1.683 110.442 108.800 -0.068 0.000 2.168 41 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 41 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 41 G C 0.255 175.166 174.900 0.018 0.000 0.997 41 G CA 0.690 45.744 45.100 -0.078 0.000 0.708 41 G HN 1.149 nan 8.290 nan 0.000 0.520 42 T N -3.081 111.447 114.554 -0.043 0.000 2.770 42 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 42 T C 1.446 175.899 174.700 -0.412 0.000 0.981 42 T CA 0.438 62.472 62.100 -0.110 0.000 0.955 42 T CB 1.521 70.333 68.868 -0.095 0.000 1.060 42 T HN 0.223 nan 8.240 nan 0.000 0.531 43 K N 0.059 120.074 120.400 -0.642 0.000 2.097 43 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 43 K C 1.873 178.282 176.600 -0.319 0.000 1.049 43 K CA 1.690 57.533 56.287 -0.739 0.000 0.933 43 K CB -0.135 32.117 32.500 -0.414 0.000 0.717 43 K HN 0.660 nan 8.250 nan 0.000 0.442 44 E N 0.191 120.270 120.200 -0.200 0.000 2.230 44 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 44 E C -0.025 176.522 176.600 -0.089 0.000 0.987 44 E CA 0.774 57.107 56.400 -0.112 0.000 0.841 44 E CB 0.258 29.911 29.700 -0.079 0.000 0.783 44 E HN 0.193 nan 8.360 nan 0.000 0.481 45 D N 0.510 120.850 120.400 -0.100 0.000 2.607 45 D HA 0.122 4.762 4.640 -0.000 0.000 0.318 45 D C -2.653 173.603 176.300 -0.073 0.000 1.212 45 D CA -2.593 51.366 54.000 -0.068 0.000 0.861 45 D CB 0.538 41.306 40.800 -0.054 0.000 1.064 45 D HN -0.104 nan 8.370 nan 0.000 0.500 46 P HA 0.137 nan 4.420 nan 0.000 0.274 46 P C -0.253 177.016 177.300 -0.052 0.000 1.231 46 P CA -0.517 62.555 63.100 -0.045 0.000 0.790 46 P CB 0.913 32.618 31.700 0.008 0.000 0.951 47 N N 1.876 120.501 118.700 -0.124 0.000 2.452 47 N HA 0.091 4.831 4.740 -0.000 0.000 0.266 47 N C -0.301 175.235 175.510 0.043 0.000 1.175 47 N CA -0.078 52.922 53.050 -0.084 0.000 0.945 47 N CB 0.113 38.464 38.487 -0.228 0.000 1.063 47 N HN 0.301 nan 8.380 nan 0.000 0.472 48 L N 3.391 124.645 121.223 0.051 0.000 2.278 48 L HA 0.248 4.588 4.340 -0.000 0.000 0.287 48 L C 0.093 177.018 176.870 0.092 0.000 1.072 48 L CA -0.420 54.464 54.840 0.073 0.000 0.819 48 L CB 0.682 42.769 42.059 0.046 0.000 1.176 48 L HN 0.170 nan 8.230 nan 0.000 0.435 49 V N 6.848 126.831 119.914 0.115 0.000 2.318 49 V HA 0.337 4.457 4.120 -0.000 0.000 0.271 49 V C -2.001 174.129 176.094 0.060 0.000 1.030 49 V CA -1.627 60.730 62.300 0.094 0.000 0.844 49 V CB 1.365 33.255 31.823 0.110 0.000 1.015 49 V HN 0.616 nan 8.190 nan 0.000 0.460 50 P HA 0.344 nan 4.420 nan 0.000 0.275 50 P C -0.438 176.872 177.300 0.016 0.000 1.228 50 P CA 0.077 63.194 63.100 0.028 0.000 0.786 50 P CB 0.965 32.673 31.700 0.013 0.000 0.927 51 S N 0.883 116.594 115.700 0.018 0.000 2.547 51 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 51 S C 0.467 175.049 174.600 -0.030 0.000 1.150 51 S CA -0.741 57.455 58.200 -0.007 0.000 0.850 51 S CB 0.507 63.712 63.200 0.009 0.000 1.118 51 S HN 0.406 nan 8.310 nan 0.000 0.461 52 I N 0.996 121.485 120.570 -0.134 0.000 3.793 52 I HA 0.314 4.484 4.170 -0.000 0.000 0.315 52 I C 0.612 176.436 176.117 -0.488 0.000 1.275 52 I CA -0.037 61.001 61.300 -0.438 0.000 1.214 52 I CB -0.338 37.314 38.000 -0.581 0.000 1.018 52 I HN 0.542 nan 8.210 nan 0.000 0.439 53 T N -1.100 113.346 114.554 -0.179 0.000 2.633 53 T HA 0.288 4.638 4.350 -0.000 0.000 0.262 53 T C 0.711 175.405 174.700 -0.010 0.000 0.920 53 T CA -0.276 61.769 62.100 -0.091 0.000 1.062 53 T CB 0.561 69.394 68.868 -0.059 0.000 1.390 53 T HN 0.306 nan 8.240 nan 0.000 0.549 54 N N 0.685 119.389 118.700 0.006 0.000 2.270 54 N HA 0.110 4.850 4.740 -0.000 0.000 0.198 54 N C -0.202 175.329 175.510 0.036 0.000 1.117 54 N CA -0.505 52.567 53.050 0.036 0.000 0.845 54 N CB 0.265 38.779 38.487 0.044 0.000 0.980 54 N HN 0.723 nan 8.380 nan 0.000 0.486 55 K N -0.254 120.157 120.400 0.018 0.000 2.578 55 K HA 0.441 4.761 4.320 -0.000 0.000 0.269 55 K C -1.661 175.068 176.600 0.215 0.000 0.941 55 K CA -0.990 55.309 56.287 0.021 0.000 0.847 55 K CB 2.217 34.559 32.500 -0.264 0.000 1.397 55 K HN -0.037 nan 8.250 nan 0.000 0.422 56 R N 2.551 123.187 120.500 0.228 0.000 2.626 56 R HA 0.408 4.748 4.340 -0.000 0.000 0.274 56 R C -1.190 175.016 176.300 -0.157 0.000 1.031 56 R CA -0.728 55.423 56.100 0.085 0.000 0.898 56 R CB 1.549 31.846 30.300 -0.006 0.000 1.222 56 R HN 0.772 nan 8.270 nan 0.000 0.455 57 I N 3.935 124.184 120.570 -0.535 0.000 2.533 57 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 57 I C -0.114 175.731 176.117 -0.453 0.000 1.109 57 I CA -0.256 60.627 61.300 -0.695 0.000 1.412 57 I CB 1.294 38.778 38.000 -0.859 0.000 1.396 57 I HN 0.236 nan 8.210 nan 0.000 0.543 58 V N 5.479 125.001 119.914 -0.654 0.000 2.513 58 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 58 V C 0.478 176.126 176.094 -0.745 0.000 1.035 58 V CA -0.488 61.339 62.300 -0.788 0.000 0.889 58 V CB 1.791 32.823 31.823 -1.318 0.000 0.988 58 V HN 0.895 nan 8.190 nan 0.000 0.440 59 G N 2.059 110.502 108.800 -0.595 0.000 2.487 59 G HA2 0.491 4.451 3.960 -0.000 0.000 0.314 59 G HA3 0.491 4.451 3.960 -0.000 0.000 0.314 59 G C -0.943 173.571 174.900 -0.643 0.000 1.267 59 G CA -0.341 44.198 45.100 -0.935 0.000 0.937 59 G HN 0.818 nan 8.290 nan 0.000 0.481 60 C N 4.628 123.630 119.300 -0.497 0.000 2.298 60 C HA 0.606 5.066 4.460 -0.000 0.000 0.323 60 C C 0.333 175.212 174.990 -0.184 0.000 1.284 60 C CA -0.884 58.026 59.018 -0.180 0.000 1.577 60 C CB -0.919 26.873 27.740 0.087 0.000 2.249 60 C HN 0.597 nan 8.230 nan 0.000 0.497 61 I N 7.887 128.381 120.570 -0.127 0.000 2.257 61 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 61 I C 1.414 177.509 176.117 -0.036 0.000 1.137 61 I CA -0.376 60.862 61.300 -0.102 0.000 1.255 61 I CB 0.198 38.144 38.000 -0.091 0.000 1.485 61 I HN 0.789 nan 8.210 nan 0.000 0.534 62 C N 3.040 122.325 119.300 -0.025 0.000 2.363 62 C HA -0.185 4.275 4.460 -0.000 0.000 0.274 62 C C 1.196 176.184 174.990 -0.003 0.000 1.183 62 C CA 0.950 59.969 59.018 0.001 0.000 1.771 62 C CB -1.181 26.558 27.740 -0.002 0.000 2.059 62 C HN 0.635 nan 8.230 nan 0.000 0.455 63 E N -0.539 119.654 120.200 -0.012 0.000 2.288 63 E HA 0.328 4.678 4.350 -0.000 0.000 0.268 63 E C -0.725 175.867 176.600 -0.013 0.000 0.885 63 E CA -0.481 55.913 56.400 -0.009 0.000 0.767 63 E CB 1.367 31.062 29.700 -0.008 0.000 1.220 63 E HN 0.349 nan 8.360 nan 0.000 0.427 64 E N 1.532 121.726 120.200 -0.010 0.000 2.452 64 E HA -0.133 4.217 4.350 -0.000 0.000 0.261 64 E C -0.641 175.953 176.600 -0.010 0.000 0.987 64 E CA 0.536 56.930 56.400 -0.010 0.000 0.926 64 E CB 0.199 29.895 29.700 -0.007 0.000 0.934 64 E HN 0.463 nan 8.360 nan 0.000 0.452 65 D N 1.308 121.701 120.400 -0.011 0.000 2.911 65 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 65 D C -0.786 175.508 176.300 -0.010 0.000 1.041 65 D CA 0.724 54.719 54.000 -0.009 0.000 1.013 65 D CB -1.315 39.482 40.800 -0.005 0.000 1.093 65 D HN 0.446 nan 8.370 nan 0.000 0.431 66 N N -0.073 118.618 118.700 -0.016 0.000 2.492 66 N HA 0.189 4.929 4.740 -0.000 0.000 0.262 66 N C 1.278 176.776 175.510 -0.019 0.000 1.202 66 N CA 0.840 53.879 53.050 -0.018 0.000 0.926 66 N CB 0.964 39.434 38.487 -0.028 0.000 1.078 66 N HN 0.190 nan 8.380 nan 0.000 0.454 67 S N -0.539 115.155 115.700 -0.010 0.000 2.486 67 S HA 0.051 4.521 4.470 -0.000 0.000 0.220 67 S C 0.561 175.161 174.600 -0.001 0.000 1.011 67 S CA 0.083 58.282 58.200 -0.002 0.000 0.921 67 S CB -0.008 63.197 63.200 0.007 0.000 0.785 67 S HN 0.426 nan 8.310 nan 0.000 0.517 68 T N 3.180 117.727 114.554 -0.011 0.000 2.749 68 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 68 T C -0.433 174.223 174.700 -0.074 0.000 0.936 68 T CA -0.408 61.684 62.100 -0.013 0.000 1.060 68 T CB 1.393 70.258 68.868 -0.004 0.000 0.904 68 T HN 0.098 nan 8.240 nan 0.000 0.500 69 V N 5.033 124.874 119.914 -0.121 0.000 2.427 69 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 69 V C 0.054 175.853 176.094 -0.491 0.000 1.034 69 V CA -1.033 61.036 62.300 -0.386 0.000 0.893 69 V CB 1.386 32.819 31.823 -0.650 0.000 0.982 69 V HN 0.708 nan 8.190 nan 0.000 0.452 70 I N 3.853 124.155 120.570 -0.446 0.000 2.304 70 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 70 I C -0.505 175.426 176.117 -0.311 0.000 1.018 70 I CA -0.589 60.577 61.300 -0.223 0.000 1.260 70 I CB 0.762 38.744 38.000 -0.029 0.000 1.390 70 I HN 0.670 nan 8.210 nan 0.000 0.475 71 W N 8.391 129.720 121.300 0.049 0.000 2.520 71 W HA 0.638 5.298 4.660 -0.000 0.000 0.323 71 W C -0.330 176.228 176.519 0.065 0.000 1.062 71 W CA -0.603 56.695 57.345 -0.079 0.000 1.215 71 W CB 1.352 30.729 29.460 -0.138 0.000 1.340 71 W HN 0.367 nan 8.180 nan 0.000 0.516 72 F N -0.445 119.536 119.950 0.052 0.000 2.725 72 F HA 0.504 5.031 4.527 -0.000 0.000 0.309 72 F C -1.402 174.373 175.800 -0.043 0.000 1.132 72 F CA -2.470 55.543 58.000 0.021 0.000 0.957 72 F CB 0.561 39.585 39.000 0.041 0.000 1.286 72 F HN 0.277 nan 8.300 nan 0.000 0.440 73 W N 3.473 124.863 121.300 0.151 0.000 2.266 73 W HA 0.549 5.209 4.660 -0.000 0.000 0.317 73 W C -0.554 175.997 176.519 0.053 0.000 1.310 73 W CA -0.408 56.918 57.345 -0.032 0.000 1.207 73 W CB 1.407 30.810 29.460 -0.094 0.000 1.199 73 W HN 0.566 nan 8.180 nan 0.000 0.544 74 L N 5.812 127.135 121.223 0.167 0.000 2.272 74 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 74 L C -0.190 176.737 176.870 0.096 0.000 1.032 74 L CA -0.370 54.593 54.840 0.204 0.000 0.810 74 L CB 0.039 42.162 42.059 0.107 0.000 1.205 74 L HN 0.362 nan 8.230 nan 0.000 0.422 75 H N 3.383 122.579 119.070 0.209 0.000 2.483 75 H HA 0.245 4.801 4.556 -0.000 0.000 0.338 75 H C -0.481 174.914 175.328 0.112 0.000 1.152 75 H CA -0.799 55.331 56.048 0.137 0.000 1.264 75 H CB 1.535 31.354 29.762 0.095 0.000 1.510 75 H HN 0.548 nan 8.280 nan 0.000 0.530 76 K N 0.989 121.513 120.400 0.206 0.000 2.489 76 K HA 0.210 4.530 4.320 -0.000 0.000 0.278 76 K C 0.419 177.098 176.600 0.132 0.000 1.000 76 K CA 0.869 57.239 56.287 0.139 0.000 1.012 76 K CB 0.187 32.751 32.500 0.106 0.000 0.903 76 K HN 0.947 nan 8.250 nan 0.000 0.485 77 G N 2.636 111.501 108.800 0.108 0.000 2.255 77 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 77 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 77 G C -1.216 173.741 174.900 0.094 0.000 1.307 77 G CA -0.391 44.762 45.100 0.089 0.000 1.162 77 G HN 0.678 nan 8.290 nan 0.000 0.494 78 E N 1.078 121.329 120.200 0.085 0.000 2.414 78 E HA 0.541 4.891 4.350 -0.000 0.000 0.263 78 E C 0.889 177.564 176.600 0.125 0.000 1.000 78 E CA 0.724 57.177 56.400 0.089 0.000 0.914 78 E CB 0.709 30.451 29.700 0.071 0.000 0.948 78 E HN 1.496 nan 8.360 nan 0.000 0.444 79 A N 4.450 127.354 122.820 0.140 0.000 2.561 79 A HA 0.069 4.389 4.320 -0.000 0.000 0.234 79 A C -0.091 177.616 177.584 0.205 0.000 1.055 79 A CA 0.281 52.435 52.037 0.195 0.000 0.756 79 A CB 0.136 19.265 19.000 0.216 0.000 0.986 79 A HN 0.741 nan 8.150 nan 0.000 0.505 80 Q N 0.157 120.092 119.800 0.225 0.000 2.297 80 Q HA 0.605 4.945 4.340 -0.000 0.000 0.269 80 Q C -0.460 175.589 176.000 0.081 0.000 1.051 80 Q CA -0.493 55.399 55.803 0.148 0.000 0.869 80 Q CB 1.829 30.684 28.738 0.196 0.000 1.346 80 Q HN 0.775 nan 8.270 nan 0.000 0.457 81 R N -0.095 120.338 120.500 -0.112 0.000 2.711 81 R HA 0.459 4.799 4.340 -0.000 0.000 0.284 81 R C -0.864 175.256 176.300 -0.300 0.000 0.968 81 R CA -0.817 55.148 56.100 -0.225 0.000 0.924 81 R CB 1.500 31.579 30.300 -0.368 0.000 1.162 81 R HN 0.664 nan 8.270 nan 0.000 0.465 82 C N 3.972 123.186 119.300 -0.144 0.000 2.633 82 C HA 0.118 4.578 4.460 -0.000 0.000 0.415 82 C C -1.021 173.806 174.990 -0.271 0.000 1.393 82 C CA -1.390 57.475 59.018 -0.255 0.000 1.700 82 C CB -0.021 27.800 27.740 0.135 0.000 2.541 82 C HN 0.668 nan 8.230 nan 0.000 0.603 83 P HA -0.092 nan 4.420 nan 0.000 0.221 83 P C 1.521 178.761 177.300 -0.099 0.000 1.145 83 P CA 1.503 64.487 63.100 -0.194 0.000 0.795 83 P CB 0.148 31.751 31.700 -0.161 0.000 0.775 84 S N -1.358 114.300 115.700 -0.070 0.000 2.452 84 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 84 S C 1.824 176.407 174.600 -0.029 0.000 1.057 84 S CA 0.951 59.130 58.200 -0.035 0.000 0.949 84 S CB -0.793 62.397 63.200 -0.017 0.000 0.836 84 S HN 0.338 nan 8.310 nan 0.000 0.518 85 C N -0.091 119.197 119.300 -0.020 0.000 3.070 85 C HA 0.720 5.180 4.460 -0.000 0.000 0.280 85 C C 1.922 176.894 174.990 -0.030 0.000 1.264 85 C CA 0.191 59.201 59.018 -0.014 0.000 1.690 85 C CB -0.498 27.247 27.740 0.007 0.000 2.049 85 C HN 0.844 nan 8.230 nan 0.000 0.636 86 G N 1.833 110.595 108.800 -0.063 0.000 2.184 86 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 86 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 86 G C 0.221 175.021 174.900 -0.167 0.000 0.975 86 G CA 1.028 46.055 45.100 -0.123 0.000 0.642 86 G HN 1.319 nan 8.290 nan 0.000 0.536 87 T N -0.874 113.642 114.554 -0.063 0.000 2.940 87 T HA 0.444 4.794 4.350 -0.000 0.000 0.309 87 T C 0.359 174.960 174.700 -0.165 0.000 1.056 87 T CA 0.193 62.249 62.100 -0.073 0.000 1.137 87 T CB 0.852 69.678 68.868 -0.071 0.000 0.976 87 T HN 0.402 nan 8.240 nan 0.000 0.547 88 H N 1.432 120.401 119.070 -0.167 0.000 2.525 88 H HA 0.495 5.051 4.556 -0.000 0.000 0.339 88 H C -0.885 174.236 175.328 -0.345 0.000 1.109 88 H CA -0.009 55.963 56.048 -0.126 0.000 1.352 88 H CB 0.485 30.209 29.762 -0.065 0.000 1.461 88 H HN 0.659 nan 8.280 nan 0.000 0.533 89 Y N 0.780 121.206 120.300 0.210 0.000 2.442 89 Y HA 0.360 4.910 4.550 -0.000 0.000 0.344 89 Y C -0.097 175.901 175.900 0.164 0.000 0.976 89 Y CA -0.919 57.286 58.100 0.174 0.000 1.040 89 Y CB 1.919 40.503 38.460 0.208 0.000 1.228 89 Y HN 0.427 nan 8.280 nan 0.000 0.451 90 K N 3.139 123.695 120.400 0.260 0.000 2.507 90 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 90 K C -1.785 174.911 176.600 0.160 0.000 0.943 90 K CA -0.917 55.484 56.287 0.190 0.000 0.794 90 K CB 1.779 34.356 32.500 0.127 0.000 1.188 90 K HN 0.668 nan 8.250 nan 0.000 0.428 91 L N 4.676 125.987 121.223 0.148 0.000 2.367 91 L HA 0.207 4.547 4.340 -0.000 0.000 0.275 91 L C -0.607 176.317 176.870 0.091 0.000 1.129 91 L CA 0.045 54.953 54.840 0.114 0.000 0.839 91 L CB 1.206 43.332 42.059 0.112 0.000 1.133 91 L HN 0.380 nan 8.230 nan 0.000 0.453 92 V N 4.688 124.647 119.914 0.075 0.000 2.276 92 V HA 0.551 4.671 4.120 -0.000 0.000 0.268 92 V C -2.297 173.835 176.094 0.064 0.000 1.032 92 V CA -1.596 60.743 62.300 0.065 0.000 0.810 92 V CB 0.349 32.205 31.823 0.056 0.000 1.060 92 V HN 0.676 nan 8.190 nan 0.000 0.446 93 P HA 0.030 nan 4.420 nan 0.000 0.271 93 P C 0.724 178.098 177.300 0.124 0.000 1.238 93 P CA 0.354 63.505 63.100 0.086 0.000 0.794 93 P CB 0.394 32.145 31.700 0.086 0.000 0.959 94 H N -0.234 118.847 119.070 0.018 0.000 2.233 94 H HA -0.387 4.169 4.556 -0.000 0.000 0.371 94 H C 1.251 176.585 175.328 0.009 0.000 2.359 94 H CA 1.439 57.493 56.048 0.011 0.000 1.277 94 H CB -0.014 29.757 29.762 0.014 0.000 1.494 94 H HN 0.646 nan 8.280 nan 0.000 0.489 95 Q N -1.673 118.137 119.800 0.017 0.000 5.556 95 Q HA -0.221 4.119 4.340 -0.000 0.000 0.299 95 Q C 1.119 177.121 176.000 0.003 0.000 1.844 95 Q CA 2.363 58.095 55.803 -0.118 0.000 0.657 95 Q CB -1.484 27.254 28.738 -0.000 0.000 1.202 95 Q HN 0.807 nan 8.270 nan 0.000 0.673 96 L N -1.484 119.754 121.223 0.025 0.000 3.683 96 L HA -0.297 4.043 4.340 -0.000 0.000 0.053 96 L C -0.077 176.712 176.870 -0.135 0.000 4.276 96 L CA 2.661 57.466 54.840 -0.058 0.000 0.727 96 L CB -1.775 40.252 42.059 -0.054 0.000 3.467 96 L HN 1.141 nan 8.230 nan 0.000 0.839 97 A N 0.212 122.981 122.820 -0.085 0.000 2.302 97 A HA 0.484 4.804 4.320 -0.000 0.000 0.295 97 A C 0.024 177.581 177.584 -0.045 0.000 1.235 97 A CA 0.160 52.135 52.037 -0.103 0.000 0.876 97 A CB -0.373 18.620 19.000 -0.011 0.000 1.133 97 A HN 0.567 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.061 119.070 -0.016 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 98 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496