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 1dw0_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 D N -2.542 117.870 120.400 0.020 0.000 2.932 2 D HA -0.118 4.525 4.640 0.005 0.000 0.167 2 D C 0.146 176.456 176.300 0.016 0.000 0.726 2 D CA 1.784 55.795 54.000 0.018 0.000 0.857 2 D CB -1.171 39.641 40.800 0.019 0.000 1.392 2 D HN 1.526 nan 8.370 nan 0.000 0.526 3 T N -0.920 113.649 114.554 0.025 0.000 2.653 3 T HA 0.628 4.981 4.350 0.005 0.000 0.306 3 T C -1.772 172.950 174.700 0.036 0.000 1.426 3 T CA 0.559 62.673 62.100 0.023 0.000 1.008 3 T CB 1.286 70.165 68.868 0.018 0.000 1.692 3 T HN 0.805 nan 8.240 nan 0.000 0.483 4 S N 0.077 115.800 115.700 0.039 0.000 2.607 4 S HA 0.645 5.118 4.470 0.005 0.000 0.273 4 S C -2.544 172.103 174.600 0.078 0.000 1.148 4 S CA -1.125 57.109 58.200 0.056 0.000 0.833 4 S CB 1.435 64.655 63.200 0.033 0.000 1.130 4 S HN 0.453 nan 8.310 nan 0.000 0.470 5 P HA -0.028 nan 4.420 nan 0.000 0.215 5 P C 1.585 178.918 177.300 0.055 0.000 1.153 5 P CA 2.196 65.373 63.100 0.129 0.000 0.853 5 P CB -0.229 31.581 31.700 0.183 0.000 0.788 6 A N -0.542 122.302 122.820 0.039 0.000 1.933 6 A HA -0.247 4.076 4.320 0.005 0.000 0.218 6 A C 2.242 179.826 177.584 0.001 0.000 1.175 6 A CA 1.555 53.602 52.037 0.018 0.000 0.628 6 A CB -1.218 17.790 19.000 0.014 0.000 0.814 6 A HN 0.206 nan 8.150 nan 0.000 0.444 7 Q N -1.088 118.709 119.800 -0.005 0.000 2.083 7 Q HA -0.078 4.265 4.340 0.005 0.000 0.198 7 Q C 1.926 177.882 176.000 -0.072 0.000 0.969 7 Q CA 0.998 56.783 55.803 -0.030 0.000 0.838 7 Q CB -0.227 28.497 28.738 -0.024 0.000 0.900 7 Q HN 0.469 nan 8.270 nan 0.000 0.436 8 L N 0.588 121.770 121.223 -0.069 0.000 2.046 8 L HA -0.164 4.179 4.340 0.005 0.000 0.208 8 L C 2.098 178.874 176.870 -0.157 0.000 1.077 8 L CA 1.600 56.340 54.840 -0.167 0.000 0.747 8 L CB -0.768 41.261 42.059 -0.050 0.000 0.896 8 L HN 0.263 nan 8.230 nan 0.000 0.432 9 I N -0.829 119.738 120.570 -0.005 0.000 2.226 9 I HA -0.318 3.855 4.170 0.005 0.000 0.245 9 I C 2.565 178.700 176.117 0.030 0.000 1.100 9 I CA 1.219 62.559 61.300 0.066 0.000 1.374 9 I CB -0.476 37.552 38.000 0.046 0.000 1.057 9 I HN 0.217 nan 8.210 nan 0.000 0.413 10 A N 0.848 123.660 122.820 -0.014 0.000 1.908 10 A HA -0.156 4.168 4.320 0.005 0.000 0.218 10 A C 2.438 180.000 177.584 -0.037 0.000 1.181 10 A CA 2.020 54.048 52.037 -0.015 0.000 0.627 10 A CB -1.460 17.527 19.000 -0.021 0.000 0.818 10 A HN 0.473 nan 8.150 nan 0.000 0.445 11 G N -1.892 106.840 108.800 -0.113 0.000 2.408 11 G HA2 -0.178 3.785 3.960 0.005 0.000 0.217 11 G HA3 -0.178 3.785 3.960 0.005 0.000 0.217 11 G C 1.498 176.330 174.900 -0.115 0.000 1.150 11 G CA 1.059 46.064 45.100 -0.158 0.000 0.776 11 G HN 0.634 nan 8.290 nan 0.000 0.542 12 Y N 0.644 120.943 120.300 -0.002 0.000 2.242 12 Y HA -0.016 4.538 4.550 0.007 0.000 0.291 12 Y C 2.928 178.827 175.900 -0.001 0.000 1.137 12 Y CA 1.041 59.140 58.100 -0.003 0.000 1.181 12 Y CB 0.091 38.546 38.460 -0.009 0.000 0.989 12 Y HN 0.243 nan 8.280 nan 0.000 0.527 13 E N 0.280 120.564 120.200 0.139 0.000 2.077 13 E HA -0.228 4.125 4.350 0.005 0.000 0.193 13 E C 2.404 179.038 176.600 0.057 0.000 0.989 13 E CA 0.889 57.338 56.400 0.081 0.000 0.800 13 E CB -0.223 29.508 29.700 0.052 0.000 0.746 13 E HN 0.471 nan 8.360 nan 0.000 0.452 14 A N 1.412 124.257 122.820 0.041 0.000 1.902 14 A HA -0.147 4.177 4.320 0.005 0.000 0.217 14 A C 2.371 179.977 177.584 0.037 0.000 1.181 14 A CA 1.796 53.849 52.037 0.026 0.000 0.623 14 A CB -0.621 18.383 19.000 0.008 0.000 0.818 14 A HN 0.303 nan 8.150 nan 0.000 0.443 15 A N -0.590 122.265 122.820 0.058 0.000 1.968 15 A HA 0.292 4.615 4.320 0.005 0.000 0.217 15 A C 2.352 179.972 177.584 0.059 0.000 1.169 15 A CA 1.706 53.782 52.037 0.065 0.000 0.638 15 A CB -0.691 18.370 19.000 0.102 0.000 0.812 15 A HN 1.012 nan 8.150 nan 0.000 0.446 16 A N -1.788 121.071 122.820 0.066 0.000 2.072 16 A HA 0.386 4.709 4.320 0.005 0.000 0.216 16 A C 1.933 179.536 177.584 0.031 0.000 1.156 16 A CA 1.333 53.397 52.037 0.045 0.000 0.701 16 A CB -0.828 18.200 19.000 0.046 0.000 0.816 16 A HN 1.840 nan 8.150 nan 0.000 0.458 17 G N -2.425 106.394 108.800 0.031 0.000 2.143 17 G HA2 0.203 4.166 3.960 0.005 0.000 0.248 17 G HA3 0.203 4.166 3.960 0.005 0.000 0.248 17 G C 0.199 175.111 174.900 0.019 0.000 0.991 17 G CA 0.596 45.709 45.100 0.022 0.000 0.689 17 G HN 1.916 nan 8.290 nan 0.000 0.522 18 A N -0.859 121.975 122.820 0.023 0.000 2.589 18 A HA 0.850 5.173 4.320 0.005 0.000 0.296 18 A C -2.852 174.747 177.584 0.025 0.000 1.062 18 A CA -0.861 51.187 52.037 0.020 0.000 0.686 18 A CB 1.384 20.394 19.000 0.016 0.000 1.282 18 A HN 0.166 nan 8.150 nan 0.000 0.404 19 P HA 0.404 nan 4.420 nan 0.000 0.269 19 P C 0.072 177.388 177.300 0.027 0.000 1.215 19 P CA 0.155 63.270 63.100 0.024 0.000 0.780 19 P CB 0.594 32.306 31.700 0.020 0.000 0.898 20 A N 1.635 124.475 122.820 0.033 0.000 2.407 20 A HA 0.261 4.584 4.320 0.005 0.000 0.248 20 A C 0.126 177.729 177.584 0.032 0.000 1.082 20 A CA 0.157 52.216 52.037 0.036 0.000 0.785 20 A CB -0.253 18.773 19.000 0.044 0.000 1.020 20 A HN 0.525 nan 8.150 nan 0.000 0.489 21 D N 1.661 122.078 120.400 0.029 0.000 2.462 21 D HA 0.511 5.154 4.640 0.005 0.000 0.245 21 D C 0.815 177.138 176.300 0.038 0.000 1.122 21 D CA 0.193 54.209 54.000 0.027 0.000 0.864 21 D CB 1.346 42.153 40.800 0.011 0.000 1.098 21 D HN 0.429 nan 8.370 nan 0.000 0.541 22 A N 4.167 127.029 122.820 0.070 0.000 1.972 22 A HA -0.143 4.180 4.320 0.005 0.000 0.219 22 A C 1.816 179.431 177.584 0.052 0.000 1.169 22 A CA 1.036 53.155 52.037 0.138 0.000 0.635 22 A CB -0.168 18.954 19.000 0.204 0.000 0.810 22 A HN 0.567 nan 8.150 nan 0.000 0.446 23 E N -0.028 120.177 120.200 0.007 0.000 2.106 23 E HA -0.142 4.211 4.350 0.005 0.000 0.192 23 E C 2.225 178.753 176.600 -0.119 0.000 0.984 23 E CA 0.792 57.151 56.400 -0.067 0.000 0.806 23 E CB -0.286 29.395 29.700 -0.032 0.000 0.750 23 E HN 0.594 nan 8.360 nan 0.000 0.458 24 R N -0.272 120.186 120.500 -0.071 0.000 2.092 24 R HA -0.063 4.280 4.340 0.005 0.000 0.231 24 R C 2.423 178.664 176.300 -0.099 0.000 1.119 24 R CA 1.105 57.161 56.100 -0.073 0.000 0.970 24 R CB -0.436 29.841 30.300 -0.037 0.000 0.864 24 R HN 0.154 nan 8.270 nan 0.000 0.440 25 G N 0.956 109.708 108.800 -0.080 0.000 2.418 25 G HA2 -0.289 3.674 3.960 0.005 0.000 0.217 25 G HA3 -0.289 3.674 3.960 0.005 0.000 0.217 25 G C 1.457 176.198 174.900 -0.264 0.000 1.158 25 G CA 0.451 45.517 45.100 -0.056 0.000 0.771 25 G HN 0.247 nan 8.290 nan 0.000 0.545 26 R N 0.563 120.669 120.500 -0.657 0.000 2.083 26 R HA -0.017 4.326 4.340 0.005 0.000 0.237 26 R C 2.838 178.778 176.300 -0.600 0.000 1.137 26 R CA 1.582 56.892 56.100 -1.316 0.000 0.951 26 R CB -0.421 29.038 30.300 -1.402 0.000 0.851 26 R HN 0.277 nan 8.270 nan 0.000 0.434 27 A N 1.064 123.679 122.820 -0.340 0.000 1.902 27 A HA -0.169 4.154 4.320 0.005 0.000 0.217 27 A C 2.031 179.538 177.584 -0.128 0.000 1.181 27 A CA 1.281 53.204 52.037 -0.190 0.000 0.623 27 A CB -0.578 18.345 19.000 -0.129 0.000 0.818 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 L N -1.741 119.420 121.223 -0.103 0.000 2.056 28 L HA -0.022 4.322 4.340 0.005 0.000 0.207 28 L C 2.167 179.026 176.870 -0.020 0.000 1.078 28 L CA 2.026 56.837 54.840 -0.049 0.000 0.749 28 L CB -0.837 41.209 42.059 -0.022 0.000 0.901 28 L HN 0.409 nan 8.230 nan 0.000 0.433 29 F N -0.309 119.548 119.950 -0.156 0.000 2.126 29 F HA -0.200 4.330 4.527 0.004 0.000 0.299 29 F C 1.962 177.722 175.800 -0.067 0.000 1.096 29 F CA 1.720 59.672 58.000 -0.080 0.000 1.255 29 F CB -0.059 38.901 39.000 -0.068 0.000 0.997 29 F HN 0.044 nan 8.300 nan 0.000 0.479 30 L N -0.190 121.053 121.223 0.032 0.000 2.558 30 L HA 0.048 4.391 4.340 0.005 0.000 0.225 30 L C 1.312 178.153 176.870 -0.049 0.000 1.128 30 L CA 0.102 54.944 54.840 0.003 0.000 0.868 30 L CB -0.901 41.151 42.059 -0.011 0.000 1.006 30 L HN 0.115 nan 8.230 nan 0.000 0.454 31 S N -0.748 114.911 115.700 -0.067 0.000 2.589 31 S HA 0.119 4.592 4.470 0.005 0.000 0.265 31 S C 0.316 174.880 174.600 -0.059 0.000 1.342 31 S CA -0.485 57.680 58.200 -0.059 0.000 1.005 31 S CB 0.849 64.015 63.200 -0.057 0.000 0.909 31 S HN 0.059 nan 8.310 nan 0.000 0.555 32 T N 3.032 117.559 114.554 -0.044 0.000 2.767 32 T HA 0.407 4.760 4.350 0.005 0.000 0.284 32 T C -0.478 174.200 174.700 -0.037 0.000 0.973 32 T CA -0.572 61.504 62.100 -0.040 0.000 0.996 32 T CB 0.968 69.819 68.868 -0.029 0.000 0.927 32 T HN 0.557 nan 8.240 nan 0.000 0.456 33 Q N 1.466 121.243 119.800 -0.037 0.000 2.301 33 Q HA 0.439 4.782 4.340 0.005 0.000 0.267 33 Q C 0.848 176.833 176.000 -0.024 0.000 1.035 33 Q CA -0.495 55.290 55.803 -0.031 0.000 0.856 33 Q CB 1.971 30.688 28.738 -0.034 0.000 1.337 33 Q HN 0.851 nan 8.270 nan 0.000 0.450 34 T N -3.541 111.001 114.554 -0.020 0.000 3.010 34 T HA 0.164 4.518 4.350 0.005 0.000 0.257 34 T C 1.224 175.916 174.700 -0.013 0.000 1.020 34 T CA 0.418 62.509 62.100 -0.016 0.000 0.938 34 T CB 0.230 69.090 68.868 -0.014 0.000 1.049 34 T HN 0.621 nan 8.240 nan 0.000 0.522 35 G N 0.675 109.466 108.800 -0.014 0.000 2.880 35 G HA2 0.490 4.454 3.960 0.005 0.000 0.209 35 G HA3 0.490 4.454 3.960 0.005 0.000 0.209 35 G C 0.749 175.644 174.900 -0.010 0.000 1.157 35 G CA 0.203 45.296 45.100 -0.011 0.000 0.779 35 G HN 0.698 nan 8.290 nan 0.000 0.539 36 G N -0.209 108.585 108.800 -0.010 0.000 3.134 36 G HA2 0.393 4.356 3.960 0.005 0.000 0.158 36 G HA3 0.393 4.356 3.960 0.005 0.000 0.158 36 G C -0.556 174.340 174.900 -0.006 0.000 1.334 36 G CA -0.373 44.723 45.100 -0.007 0.000 1.001 36 G HN 0.188 nan 8.290 nan 0.000 0.600 37 K N 1.704 122.102 120.400 -0.004 0.000 2.350 37 K HA 0.244 4.567 4.320 0.005 0.000 0.279 37 K C -1.265 175.331 176.600 -0.007 0.000 1.027 37 K CA -0.649 55.636 56.287 -0.003 0.000 0.969 37 K CB 1.646 34.147 32.500 0.001 0.000 0.954 37 K HN 0.427 nan 8.250 nan 0.000 0.474 38 P HA -0.164 nan 4.420 nan 0.000 0.221 38 P C 0.456 177.750 177.300 -0.009 0.000 1.150 38 P CA 1.129 64.224 63.100 -0.008 0.000 0.800 38 P CB 0.152 31.848 31.700 -0.006 0.000 0.787 39 D N -0.524 119.871 120.400 -0.008 0.000 2.339 39 D HA -0.019 4.624 4.640 0.005 0.000 0.217 39 D C 0.114 176.406 176.300 -0.013 0.000 1.050 39 D CA 0.367 54.361 54.000 -0.009 0.000 0.856 39 D CB -0.883 39.913 40.800 -0.006 0.000 0.922 39 D HN 0.163 nan 8.370 nan 0.000 0.518 40 T N -1.836 112.709 114.554 -0.015 0.000 3.317 40 T HA 0.324 4.677 4.350 0.005 0.000 0.361 40 T C -2.205 172.478 174.700 -0.029 0.000 1.499 40 T CA -1.219 60.868 62.100 -0.022 0.000 1.529 40 T CB 1.845 70.703 68.868 -0.016 0.000 0.997 40 T HN -0.197 nan 8.240 nan 0.000 0.624 41 P HA 0.178 nan 4.420 nan 0.000 0.245 41 P C 0.311 177.579 177.300 -0.053 0.000 1.206 41 P CA 0.190 63.268 63.100 -0.035 0.000 0.781 41 P CB 0.480 32.163 31.700 -0.029 0.000 0.994 42 S N -1.978 113.680 115.700 -0.071 0.000 2.607 42 S HA 0.307 4.780 4.470 0.005 0.000 0.273 42 S C 0.966 175.464 174.600 -0.171 0.000 1.148 42 S CA -0.554 57.577 58.200 -0.115 0.000 0.833 42 S CB 0.542 63.682 63.200 -0.100 0.000 1.130 42 S HN 0.005 nan 8.310 nan 0.000 0.470 43 C N 1.654 120.763 119.300 -0.320 0.000 2.432 43 C HA 0.007 4.471 4.460 0.005 0.000 0.280 43 C C 2.872 177.629 174.990 -0.389 0.000 1.353 43 C CA 1.399 60.132 59.018 -0.476 0.000 1.766 43 C CB -1.834 25.163 27.740 -1.240 0.000 1.924 43 C HN 1.001 nan 8.230 nan 0.000 0.509 44 T N -1.725 112.645 114.554 -0.306 0.000 3.007 44 T HA -0.129 4.224 4.350 0.005 0.000 0.270 44 T C 1.426 176.110 174.700 -0.026 0.000 1.107 44 T CA 1.906 63.974 62.100 -0.053 0.000 1.118 44 T CB -0.720 68.162 68.868 0.023 0.000 0.889 44 T HN 0.488 nan 8.240 nan 0.000 0.506 45 T N 1.099 115.612 114.554 -0.068 0.000 2.685 45 T HA -0.146 4.207 4.350 0.005 0.000 0.268 45 T C 2.005 176.662 174.700 -0.072 0.000 1.034 45 T CA 1.769 63.836 62.100 -0.055 0.000 1.149 45 T CB -0.677 68.156 68.868 -0.059 0.000 0.860 45 T HN 0.602 nan 8.240 nan 0.000 0.449 46 C N -0.556 118.664 119.300 -0.134 0.000 2.700 46 C HA 0.204 4.667 4.460 0.005 0.000 0.297 46 C C 2.217 177.055 174.990 -0.254 0.000 1.293 46 C CA -0.475 58.407 59.018 -0.227 0.000 1.756 46 C CB -0.573 26.944 27.740 -0.372 0.000 2.210 46 C HN 0.594 nan 8.230 nan 0.000 0.553 47 H N 0.751 119.858 119.070 0.061 0.000 2.575 47 H HA 0.294 4.853 4.556 0.005 0.000 0.267 47 H C 1.490 176.924 175.328 0.177 0.000 0.966 47 H CA 1.209 57.347 56.048 0.150 0.000 1.165 47 H CB 0.018 29.993 29.762 0.355 0.000 1.433 47 H HN 0.546 nan 8.280 nan 0.000 0.544 48 G N 0.140 109.075 108.800 0.226 0.000 2.829 48 G HA2 -0.159 3.804 3.960 0.005 0.000 0.628 48 G HA3 -0.159 3.804 3.960 0.005 0.000 0.628 48 G C 0.805 175.890 174.900 0.308 0.000 1.412 48 G CA 0.051 45.270 45.100 0.198 0.000 0.864 48 G HN 0.441 nan 8.290 nan 0.000 0.544 49 A N -0.697 122.267 122.820 0.241 0.000 2.081 49 A HA 0.415 4.738 4.320 0.005 0.000 0.214 49 A C 1.120 178.873 177.584 0.281 0.000 1.158 49 A CA 1.820 54.032 52.037 0.293 0.000 0.724 49 A CB 0.095 19.207 19.000 0.187 0.000 0.826 49 A HN 1.045 nan 8.150 nan 0.000 0.463 50 D N 0.504 121.016 120.400 0.186 0.000 2.443 50 D HA 0.280 4.923 4.640 0.005 0.000 0.221 50 D C 0.936 177.284 176.300 0.081 0.000 1.097 50 D CA -0.015 54.056 54.000 0.120 0.000 0.865 50 D CB 1.309 42.156 40.800 0.077 0.000 1.034 50 D HN 0.134 nan 8.370 nan 0.000 0.511 51 V N 1.969 121.888 119.914 0.007 0.000 3.630 51 V HA 0.036 4.159 4.120 0.005 0.000 0.273 51 V C 1.541 177.584 176.094 -0.084 0.000 1.248 51 V CA 1.156 63.427 62.300 -0.049 0.000 1.170 51 V CB -1.119 30.575 31.823 -0.215 0.000 0.899 51 V HN 0.615 nan 8.190 nan 0.000 0.457 52 T N -2.169 112.342 114.554 -0.071 0.000 3.129 52 T HA 0.236 4.589 4.350 0.005 0.000 0.251 52 T C 0.875 175.555 174.700 -0.034 0.000 1.117 52 T CA -0.019 62.040 62.100 -0.069 0.000 1.034 52 T CB -0.071 68.757 68.868 -0.067 0.000 0.968 52 T HN 0.587 nan 8.240 nan 0.000 0.526 53 R N 0.599 121.096 120.500 -0.005 0.000 2.758 53 R HA 0.760 5.103 4.340 0.005 0.000 0.265 53 R C -0.015 176.297 176.300 0.021 0.000 1.016 53 R CA -0.789 55.316 56.100 0.008 0.000 1.040 53 R CB 1.164 31.478 30.300 0.023 0.000 1.152 53 R HN 0.275 nan 8.270 nan 0.000 0.503 54 A N 0.719 123.548 122.820 0.015 0.000 2.425 54 A HA 0.445 4.768 4.320 0.005 0.000 0.242 54 A C 0.426 178.034 177.584 0.040 0.000 1.077 54 A CA 0.264 52.313 52.037 0.020 0.000 0.781 54 A CB 0.267 19.269 19.000 0.003 0.000 1.020 54 A HN 0.786 nan 8.150 nan 0.000 0.494 55 G N -0.190 108.638 108.800 0.046 0.000 2.702 55 G HA2 0.612 4.575 3.960 0.005 0.000 0.254 55 G HA3 0.612 4.575 3.960 0.005 0.000 0.254 55 G C -0.692 174.195 174.900 -0.021 0.000 1.380 55 G CA -0.031 45.086 45.100 0.029 0.000 1.042 55 G HN 1.160 nan 8.290 nan 0.000 0.557 56 Q N -0.773 118.992 119.800 -0.059 0.000 2.438 56 Q HA 0.364 4.707 4.340 0.005 0.000 0.272 56 Q C -0.551 175.401 176.000 -0.080 0.000 0.994 56 Q CA -0.743 55.027 55.803 -0.056 0.000 0.887 56 Q CB 0.481 29.201 28.738 -0.030 0.000 1.432 56 Q HN 0.783 nan 8.270 nan 0.000 0.392 57 T N -1.458 113.057 114.554 -0.066 0.000 2.732 57 T HA 0.522 4.875 4.350 0.005 0.000 0.287 57 T C 1.578 176.257 174.700 -0.036 0.000 0.993 57 T CA 0.628 62.694 62.100 -0.057 0.000 0.966 57 T CB 0.515 69.364 68.868 -0.031 0.000 1.047 57 T HN 0.915 nan 8.240 nan 0.000 0.527 58 R N -0.043 120.443 120.500 -0.023 0.000 2.159 58 R HA -0.039 4.304 4.340 0.005 0.000 0.237 58 R C 2.551 178.846 176.300 -0.009 0.000 1.131 58 R CA 2.313 58.404 56.100 -0.014 0.000 0.982 58 R CB -2.137 28.159 30.300 -0.006 0.000 0.868 58 R HN 0.993 nan 8.270 nan 0.000 0.453 59 T N -4.713 109.837 114.554 -0.006 0.000 3.107 59 T HA 0.383 4.736 4.350 0.005 0.000 0.249 59 T C 1.602 176.298 174.700 -0.006 0.000 1.096 59 T CA 1.006 63.104 62.100 -0.003 0.000 1.012 59 T CB 0.376 69.245 68.868 0.002 0.000 0.977 59 T HN 1.479 nan 8.240 nan 0.000 0.527 60 G N 0.283 109.077 108.800 -0.011 0.000 2.157 60 G HA2 0.013 3.976 3.960 0.005 0.000 0.239 60 G HA3 0.013 3.976 3.960 0.005 0.000 0.239 60 G C 0.203 175.096 174.900 -0.012 0.000 0.982 60 G CA 0.122 45.215 45.100 -0.011 0.000 0.650 60 G HN 1.044 nan 8.290 nan 0.000 0.527 61 K N 0.899 121.291 120.400 -0.014 0.000 2.368 61 K HA 0.650 4.973 4.320 0.005 0.000 0.282 61 K C 0.498 177.084 176.600 -0.024 0.000 1.035 61 K CA 0.526 56.805 56.287 -0.014 0.000 0.973 61 K CB 0.466 32.960 32.500 -0.009 0.000 0.957 61 K HN 0.840 nan 8.250 nan 0.000 0.474 62 E N 1.663 121.851 120.200 -0.021 0.000 2.413 62 E HA 0.205 4.558 4.350 0.005 0.000 0.263 62 E C -0.794 175.784 176.600 -0.036 0.000 1.015 62 E CA -0.098 56.288 56.400 -0.024 0.000 0.916 62 E CB 0.306 29.995 29.700 -0.017 0.000 0.947 62 E HN 0.547 nan 8.360 nan 0.000 0.440 63 I N 3.534 124.080 120.570 -0.039 0.000 2.389 63 I HA 0.326 4.499 4.170 0.005 0.000 0.288 63 I C 0.254 176.359 176.117 -0.019 0.000 0.999 63 I CA -0.900 60.371 61.300 -0.048 0.000 1.129 63 I CB 1.661 39.616 38.000 -0.075 0.000 1.288 63 I HN 0.610 nan 8.210 nan 0.000 0.444 64 A N 7.992 130.792 122.820 -0.034 0.000 2.466 64 A HA 0.377 4.700 4.320 0.005 0.000 0.238 64 A C -2.323 175.247 177.584 -0.023 0.000 1.074 64 A CA -0.809 51.207 52.037 -0.036 0.000 0.774 64 A CB -0.616 18.349 19.000 -0.059 0.000 1.015 64 A HN 0.430 nan 8.150 nan 0.000 0.498 65 P HA 0.011 nan 4.420 nan 0.000 0.266 65 P C 0.565 177.814 177.300 -0.086 0.000 1.193 65 P CA 0.202 63.281 63.100 -0.036 0.000 0.770 65 P CB 0.333 31.997 31.700 -0.060 0.000 0.836 66 L N 1.100 122.268 121.223 -0.091 0.000 2.418 66 L HA 0.053 4.397 4.340 0.005 0.000 0.218 66 L C 1.169 177.909 176.870 -0.217 0.000 1.125 66 L CA 0.258 54.999 54.840 -0.165 0.000 0.835 66 L CB -0.356 41.611 42.059 -0.153 0.000 0.953 66 L HN 0.391 nan 8.230 nan 0.000 0.454 67 A N 0.435 123.137 122.820 -0.196 0.000 2.488 67 A HA 0.217 4.540 4.320 0.005 0.000 0.249 67 A C -1.650 175.808 177.584 -0.211 0.000 1.083 67 A CA -1.010 50.906 52.037 -0.203 0.000 0.768 67 A CB 0.046 18.929 19.000 -0.195 0.000 1.017 67 A HN -0.013 nan 8.150 nan 0.000 0.496 68 P HA -0.140 nan 4.420 nan 0.000 0.220 68 P C 1.613 178.835 177.300 -0.130 0.000 1.148 68 P CA 1.711 64.697 63.100 -0.190 0.000 0.803 68 P CB 0.092 31.718 31.700 -0.123 0.000 0.782 69 S N -0.837 114.795 115.700 -0.113 0.000 2.423 69 S HA -0.062 4.411 4.470 0.005 0.000 0.231 69 S C 1.943 176.491 174.600 -0.087 0.000 1.014 69 S CA 1.142 59.288 58.200 -0.090 0.000 0.965 69 S CB -1.091 62.058 63.200 -0.086 0.000 0.785 69 S HN 0.124 nan 8.310 nan 0.000 0.495 70 A N 0.796 123.555 122.820 -0.102 0.000 2.014 70 A HA 0.351 4.675 4.320 0.005 0.000 0.210 70 A C 1.120 178.647 177.584 -0.095 0.000 1.188 70 A CA 0.687 52.672 52.037 -0.088 0.000 0.731 70 A CB 0.057 19.004 19.000 -0.087 0.000 0.858 70 A HN 0.443 nan 8.150 nan 0.000 0.464 71 T N 1.039 115.517 114.554 -0.127 0.000 3.141 71 T HA 0.378 4.731 4.350 0.005 0.000 0.377 71 T C -2.447 172.156 174.700 -0.161 0.000 1.258 71 T CA -0.879 61.139 62.100 -0.137 0.000 1.263 71 T CB 1.611 70.380 68.868 -0.165 0.000 1.066 71 T HN -0.000 nan 8.240 nan 0.000 0.546 72 P HA -0.108 nan 4.420 nan 0.000 0.219 72 P C 1.138 178.370 177.300 -0.114 0.000 1.146 72 P CA 0.971 64.008 63.100 -0.105 0.000 0.808 72 P CB 0.128 31.786 31.700 -0.070 0.000 0.779 73 D N -2.298 118.029 120.400 -0.121 0.000 2.325 73 D HA -0.021 4.622 4.640 0.005 0.000 0.225 73 D C 0.446 176.642 176.300 -0.173 0.000 1.096 73 D CA -0.036 53.899 54.000 -0.108 0.000 0.844 73 D CB -0.395 40.364 40.800 -0.068 0.000 0.925 73 D HN -0.037 nan 8.370 nan 0.000 0.513 74 R N 0.538 120.842 120.500 -0.326 0.000 2.640 74 R HA 0.025 4.368 4.340 0.005 0.000 0.270 74 R C 0.173 176.153 176.300 -0.533 0.000 1.024 74 R CA -0.068 55.638 56.100 -0.655 0.000 1.085 74 R CB -0.264 29.311 30.300 -1.207 0.000 0.963 74 R HN 0.150 nan 8.270 nan 0.000 0.426 75 F N -0.822 119.133 119.950 0.009 0.000 3.080 75 F HA -0.235 4.294 4.527 0.003 0.000 0.292 75 F C 1.212 177.028 175.800 0.026 0.000 0.891 75 F CA 1.211 59.229 58.000 0.030 0.000 1.086 75 F CB -2.818 36.196 39.000 0.023 0.000 1.095 75 F HN 0.626 nan 8.300 nan 0.000 0.633 76 T N -4.976 109.651 114.554 0.122 0.000 3.040 76 T HA 0.214 4.567 4.350 0.005 0.000 0.266 76 T C 0.090 174.835 174.700 0.075 0.000 1.005 76 T CA 0.346 62.492 62.100 0.077 0.000 0.906 76 T CB 0.860 69.744 68.868 0.028 0.000 1.082 76 T HN 0.298 nan 8.240 nan 0.000 0.531 77 D N 1.814 122.276 120.400 0.102 0.000 2.471 77 D HA 0.306 4.949 4.640 0.005 0.000 0.245 77 D C 1.287 177.655 176.300 0.113 0.000 1.116 77 D CA -0.123 53.934 54.000 0.094 0.000 0.853 77 D CB 2.273 43.129 40.800 0.094 0.000 1.123 77 D HN 0.182 nan 8.370 nan 0.000 0.540 78 S N 2.887 118.635 115.700 0.080 0.000 2.382 78 S HA -0.162 4.311 4.470 0.005 0.000 0.228 78 S C 1.964 176.620 174.600 0.093 0.000 1.027 78 S CA 0.996 59.242 58.200 0.076 0.000 0.991 78 S CB -0.146 63.071 63.200 0.028 0.000 0.823 78 S HN 0.441 nan 8.310 nan 0.000 0.469 79 A N 2.089 124.955 122.820 0.077 0.000 1.929 79 A HA 0.069 4.392 4.320 0.005 0.000 0.216 79 A C 2.311 179.951 177.584 0.094 0.000 1.176 79 A CA 1.297 53.375 52.037 0.068 0.000 0.628 79 A CB -0.676 18.350 19.000 0.044 0.000 0.816 79 A HN 0.557 nan 8.150 nan 0.000 0.444 80 R N -0.383 120.200 120.500 0.138 0.000 2.081 80 R HA -0.088 4.256 4.340 0.005 0.000 0.235 80 R C 1.888 178.381 176.300 0.321 0.000 1.131 80 R CA 1.693 57.931 56.100 0.229 0.000 0.960 80 R CB -0.385 30.068 30.300 0.256 0.000 0.856 80 R HN 0.283 nan 8.270 nan 0.000 0.436 81 V N 1.307 121.388 119.914 0.278 0.000 2.343 81 V HA -0.208 3.915 4.120 0.005 0.000 0.247 81 V C 2.246 178.492 176.094 0.254 0.000 1.051 81 V CA 1.816 64.299 62.300 0.305 0.000 1.036 81 V CB -0.400 31.591 31.823 0.280 0.000 0.654 81 V HN 0.367 nan 8.190 nan 0.000 0.451 82 E N 0.007 120.321 120.200 0.190 0.000 2.106 82 E HA -0.207 4.146 4.350 0.005 0.000 0.192 82 E C 2.222 178.865 176.600 0.071 0.000 0.984 82 E CA 1.031 57.515 56.400 0.140 0.000 0.806 82 E CB -0.189 29.582 29.700 0.118 0.000 0.750 82 E HN 0.582 nan 8.360 nan 0.000 0.458 83 K N 0.011 120.421 120.400 0.016 0.000 2.009 83 K HA -0.182 4.141 4.320 0.005 0.000 0.210 83 K C 2.014 178.489 176.600 -0.209 0.000 1.049 83 K CA 1.600 57.793 56.287 -0.157 0.000 0.929 83 K CB -0.229 32.097 32.500 -0.291 0.000 0.714 83 K HN 0.090 nan 8.250 nan 0.000 0.440 84 W N 1.133 122.484 121.300 0.085 0.000 2.409 84 W HA -0.031 4.630 4.660 0.001 0.000 0.299 84 W C 2.030 178.602 176.519 0.089 0.000 1.203 84 W CA 0.354 57.758 57.345 0.098 0.000 1.298 84 W CB -0.205 29.335 29.460 0.133 0.000 1.127 84 W HN 0.051 nan 8.180 nan 0.000 0.528 85 L N -0.101 121.289 121.223 0.277 0.000 2.083 85 L HA -0.125 4.218 4.340 0.005 0.000 0.209 85 L C 2.647 179.576 176.870 0.098 0.000 1.083 85 L CA 1.449 56.386 54.840 0.162 0.000 0.752 85 L CB -1.398 40.712 42.059 0.085 0.000 0.899 85 L HN 0.149 nan 8.230 nan 0.000 0.433 86 G N -0.261 108.575 108.800 0.060 0.000 2.433 86 G HA2 -0.225 3.738 3.960 0.005 0.000 0.216 86 G HA3 -0.225 3.738 3.960 0.005 0.000 0.216 86 G C 1.728 176.639 174.900 0.019 0.000 1.186 86 G CA 0.441 45.552 45.100 0.018 0.000 0.779 86 G HN 0.248 nan 8.290 nan 0.000 0.543 87 R N 0.230 120.734 120.500 0.007 0.000 2.070 87 R HA -0.063 4.280 4.340 0.005 0.000 0.233 87 R C 2.475 178.831 176.300 0.093 0.000 1.137 87 R CA 1.482 57.593 56.100 0.019 0.000 0.945 87 R CB -0.317 29.957 30.300 -0.043 0.000 0.845 87 R HN 0.267 nan 8.270 nan 0.000 0.430 88 N N 0.280 119.085 118.700 0.175 0.000 2.216 88 N HA -0.106 4.637 4.740 0.005 0.000 0.183 88 N C 1.823 177.388 175.510 0.093 0.000 1.017 88 N CA 1.041 54.194 53.050 0.170 0.000 0.861 88 N CB -0.499 38.145 38.487 0.261 0.000 0.986 88 N HN 0.235 nan 8.380 nan 0.000 0.428 89 c N 0.854 119.498 118.600 0.073 0.000 2.446 89 c HA -0.015 4.558 4.570 0.005 0.000 0.277 89 c C 2.466 176.568 174.090 0.020 0.000 1.275 89 c CA 0.319 56.668 56.329 0.034 0.000 1.727 89 c CB -1.402 41.119 42.510 0.018 0.000 2.010 89 c HN 0.508 nan 8.230 nan 0.000 0.486 90 N N 0.954 119.668 118.700 0.023 0.000 2.120 90 N HA -0.117 4.626 4.740 0.005 0.000 0.188 90 N C 1.870 177.388 175.510 0.013 0.000 1.024 90 N CA 1.716 54.774 53.050 0.012 0.000 0.852 90 N CB -0.140 38.352 38.487 0.008 0.000 1.003 90 N HN 0.395 nan 8.380 nan 0.000 0.424 91 S N -0.324 115.391 115.700 0.024 0.000 2.368 91 S HA -0.072 4.401 4.470 0.005 0.000 0.225 91 S C 2.043 176.647 174.600 0.007 0.000 1.030 91 S CA 0.896 59.108 58.200 0.020 0.000 0.999 91 S CB -0.188 63.033 63.200 0.036 0.000 0.844 91 S HN 0.101 nan 8.310 nan 0.000 0.459 92 V N 1.166 121.082 119.914 0.004 0.000 2.426 92 V HA 0.105 4.228 4.120 0.005 0.000 0.242 92 V C 1.864 177.947 176.094 -0.018 0.000 1.036 92 V CA 1.191 63.482 62.300 -0.015 0.000 1.044 92 V CB -0.433 31.371 31.823 -0.032 0.000 0.688 92 V HN 0.406 nan 8.190 nan 0.000 0.462 93 I N 0.084 120.646 120.570 -0.013 0.000 3.228 93 I HA 0.302 4.475 4.170 0.005 0.000 0.279 93 I C 1.747 177.858 176.117 -0.010 0.000 1.221 93 I CA 1.030 62.321 61.300 -0.015 0.000 1.458 93 I CB 0.143 38.134 38.000 -0.015 0.000 1.105 93 I HN 0.480 nan 8.210 nan 0.000 0.445 94 G N 2.371 111.167 108.800 -0.006 0.000 2.141 94 G HA2 -0.230 3.733 3.960 0.005 0.000 0.231 94 G HA3 -0.230 3.733 3.960 0.005 0.000 0.231 94 G C 0.277 175.174 174.900 -0.005 0.000 0.984 94 G CA 0.194 45.291 45.100 -0.005 0.000 0.660 94 G HN 0.541 nan 8.290 nan 0.000 0.525 95 R N -1.258 119.239 120.500 -0.004 0.000 2.728 95 R HA 0.592 4.936 4.340 0.005 0.000 0.274 95 R C -1.666 174.631 176.300 -0.004 0.000 1.030 95 R CA -1.053 55.044 56.100 -0.005 0.000 0.876 95 R CB 0.206 30.502 30.300 -0.007 0.000 1.259 95 R HN -0.053 nan 8.270 nan 0.000 0.468 96 D N 0.353 120.750 120.400 -0.005 0.000 2.423 96 D HA 0.156 4.799 4.640 0.005 0.000 0.238 96 D C -0.112 176.179 176.300 -0.015 0.000 1.142 96 D CA -0.088 53.908 54.000 -0.006 0.000 0.884 96 D CB 0.612 41.409 40.800 -0.005 0.000 1.199 96 D HN 0.402 nan 8.370 nan 0.000 0.438 97 c N 1.257 119.842 118.600 -0.024 0.000 2.657 97 c HA 0.340 4.913 4.570 0.005 0.000 0.404 97 c C 1.219 175.276 174.090 -0.054 0.000 1.291 97 c CA -0.508 55.795 56.329 -0.042 0.000 2.218 97 c CB -0.028 42.444 42.510 -0.063 0.000 2.687 97 c HN 0.679 nan 8.230 nan 0.000 0.634 98 T N 0.911 115.434 114.554 -0.051 0.000 2.828 98 T HA 0.214 4.567 4.350 0.005 0.000 0.290 98 T C -1.740 172.912 174.700 -0.080 0.000 1.019 98 T CA -1.064 61.009 62.100 -0.044 0.000 1.031 98 T CB 0.583 69.435 68.868 -0.027 0.000 1.001 98 T HN 0.475 nan 8.240 nan 0.000 0.531 99 P HA -0.010 nan 4.420 nan 0.000 0.216 99 P C 1.796 179.063 177.300 -0.054 0.000 1.150 99 P CA 1.419 64.495 63.100 -0.040 0.000 0.837 99 P CB -0.504 31.241 31.700 0.076 0.000 0.786 100 G N -0.029 108.756 108.800 -0.025 0.000 2.402 100 G HA2 -0.235 3.728 3.960 0.005 0.000 0.216 100 G HA3 -0.235 3.728 3.960 0.005 0.000 0.216 100 G C 1.502 176.377 174.900 -0.042 0.000 1.162 100 G CA 0.557 45.648 45.100 -0.015 0.000 0.777 100 G HN 0.275 nan 8.290 nan 0.000 0.539 101 E N 0.360 120.522 120.200 -0.063 0.000 2.077 101 E HA -0.084 4.269 4.350 0.005 0.000 0.193 101 E C 2.553 179.086 176.600 -0.110 0.000 0.989 101 E CA 0.935 57.296 56.400 -0.066 0.000 0.800 101 E CB -0.043 29.621 29.700 -0.059 0.000 0.746 101 E HN 0.378 nan 8.360 nan 0.000 0.452 102 K N 0.553 120.818 120.400 -0.226 0.000 2.057 102 K HA -0.104 4.219 4.320 0.005 0.000 0.207 102 K C 2.221 178.656 176.600 -0.276 0.000 1.049 102 K CA 1.080 57.126 56.287 -0.402 0.000 0.931 102 K CB -0.146 31.768 32.500 -0.976 0.000 0.714 102 K HN 0.040 nan 8.250 nan 0.000 0.440 103 A N 2.141 124.874 122.820 -0.146 0.000 1.877 103 A HA -0.225 4.098 4.320 0.005 0.000 0.216 103 A C 1.628 179.220 177.584 0.012 0.000 1.186 103 A CA 2.036 54.092 52.037 0.032 0.000 0.620 103 A CB -0.499 18.548 19.000 0.078 0.000 0.822 103 A HN 0.184 nan 8.150 nan 0.000 0.443 104 D N 0.092 120.490 120.400 -0.004 0.000 2.097 104 D HA -0.121 4.523 4.640 0.005 0.000 0.195 104 D C 1.974 178.302 176.300 0.046 0.000 0.989 104 D CA 1.132 55.144 54.000 0.019 0.000 0.827 104 D CB -0.467 40.335 40.800 0.002 0.000 0.966 104 D HN 0.443 nan 8.370 nan 0.000 0.456 105 L N 0.206 121.444 121.223 0.024 0.000 1.989 105 L HA -0.162 4.181 4.340 0.005 0.000 0.211 105 L C 2.585 179.471 176.870 0.027 0.000 1.071 105 L CA 0.888 55.774 54.840 0.077 0.000 0.749 105 L CB -0.381 41.716 42.059 0.063 0.000 0.890 105 L HN 0.041 nan 8.230 nan 0.000 0.431 106 L N -0.844 120.323 121.223 -0.092 0.000 2.141 106 L HA -0.143 4.200 4.340 0.005 0.000 0.209 106 L C 2.820 179.620 176.870 -0.117 0.000 1.094 106 L CA 0.823 55.520 54.840 -0.238 0.000 0.763 106 L CB -0.673 41.235 42.059 -0.252 0.000 0.908 106 L HN 0.245 nan 8.230 nan 0.000 0.437 107 A N -0.413 122.404 122.820 -0.006 0.000 1.902 107 A HA -0.270 4.053 4.320 0.005 0.000 0.217 107 A C 1.993 179.618 177.584 0.068 0.000 1.181 107 A CA 1.581 53.637 52.037 0.031 0.000 0.623 107 A CB -0.922 18.112 19.000 0.057 0.000 0.818 107 A HN 0.604 nan 8.150 nan 0.000 0.443 108 W N 0.601 121.853 121.300 -0.079 0.000 2.378 108 W HA -0.095 4.568 4.660 0.006 0.000 0.313 108 W C 1.819 178.275 176.519 -0.104 0.000 1.197 108 W CA 1.756 59.051 57.345 -0.083 0.000 1.304 108 W CB -0.526 28.879 29.460 -0.092 0.000 1.148 108 W HN 0.234 nan 8.180 nan 0.000 0.494 109 L N 0.668 121.753 121.223 -0.229 0.000 2.042 109 L HA -0.201 4.142 4.340 0.005 0.000 0.210 109 L C 2.620 179.376 176.870 -0.191 0.000 1.076 109 L CA 1.530 56.126 54.840 -0.407 0.000 0.749 109 L CB -1.352 40.597 42.059 -0.183 0.000 0.893 109 L HN 0.104 nan 8.230 nan 0.000 0.432 110 A N -0.336 122.447 122.820 -0.062 0.000 2.121 110 A HA 0.019 4.342 4.320 0.005 0.000 0.218 110 A C 2.249 179.804 177.584 -0.048 0.000 1.154 110 A CA 1.356 53.431 52.037 0.064 0.000 0.679 110 A CB -0.438 18.603 19.000 0.069 0.000 0.795 110 A HN 0.391 nan 8.150 nan 0.000 0.458 111 A N -1.223 121.513 122.820 -0.141 0.000 2.275 111 A HA 0.264 4.587 4.320 0.005 0.000 0.212 111 A C 1.032 178.488 177.584 -0.214 0.000 1.201 111 A CA -0.057 51.896 52.037 -0.140 0.000 0.843 111 A CB -0.029 18.909 19.000 -0.104 0.000 0.873 111 A HN 0.459 nan 8.150 nan 0.000 0.492 112 Q N 0.000 119.611 119.800 -0.315 0.000 2.315 112 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 112 Q CA 0.000 55.604 55.803 -0.332 0.000 1.022 112 Q CB 0.000 28.422 28.738 -0.527 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481