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 1dw2_1_C 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 D N -0.814 119.598 120.400 0.020 0.000 2.349 2 D HA 0.160 4.800 4.640 -0.000 0.000 0.215 2 D C 0.891 177.198 176.300 0.012 0.000 1.016 2 D CA 1.245 55.254 54.000 0.014 0.000 0.870 2 D CB 0.971 41.779 40.800 0.014 0.000 0.917 2 D HN 0.455 nan 8.370 nan 0.000 0.524 3 T N -1.011 113.555 114.554 0.021 0.000 2.598 3 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 3 T C -1.658 173.059 174.700 0.028 0.000 1.056 3 T CA -0.093 62.017 62.100 0.017 0.000 1.088 3 T CB 1.403 70.278 68.868 0.012 0.000 1.519 3 T HN 0.218 nan 8.240 nan 0.000 0.488 4 S N -0.111 115.607 115.700 0.030 0.000 2.607 4 S HA 0.630 5.100 4.470 -0.000 0.000 0.273 4 S C -2.506 172.132 174.600 0.063 0.000 1.148 4 S CA -1.100 57.128 58.200 0.047 0.000 0.833 4 S CB 1.444 64.660 63.200 0.026 0.000 1.130 4 S HN 0.457 nan 8.310 nan 0.000 0.470 5 P HA -0.001 nan 4.420 nan 0.000 0.215 5 P C 1.605 178.916 177.300 0.020 0.000 1.153 5 P CA 2.130 65.280 63.100 0.085 0.000 0.853 5 P CB -0.328 31.450 31.700 0.130 0.000 0.788 6 A N -0.225 122.604 122.820 0.016 0.000 1.933 6 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 6 A C 2.276 179.851 177.584 -0.015 0.000 1.175 6 A CA 1.745 53.781 52.037 -0.001 0.000 0.628 6 A CB -1.385 17.616 19.000 0.001 0.000 0.814 6 A HN 0.208 nan 8.150 nan 0.000 0.444 7 Q N -0.487 119.300 119.800 -0.021 0.000 2.079 7 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 7 Q C 2.057 177.998 176.000 -0.099 0.000 0.974 7 Q CA 1.318 57.093 55.803 -0.046 0.000 0.840 7 Q CB -0.302 28.414 28.738 -0.036 0.000 0.898 7 Q HN 0.674 nan 8.270 nan 0.000 0.430 8 L N 0.154 121.315 121.223 -0.102 0.000 2.017 8 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 8 L C 2.284 179.009 176.870 -0.241 0.000 1.073 8 L CA 1.077 55.780 54.840 -0.228 0.000 0.745 8 L CB -0.370 41.640 42.059 -0.081 0.000 0.894 8 L HN 0.252 nan 8.230 nan 0.000 0.432 9 I N -0.162 120.387 120.570 -0.035 0.000 2.226 9 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 9 I C 2.749 178.879 176.117 0.021 0.000 1.100 9 I CA 1.269 62.608 61.300 0.064 0.000 1.374 9 I CB -0.431 37.592 38.000 0.038 0.000 1.057 9 I HN 0.213 nan 8.210 nan 0.000 0.413 10 A N 0.644 123.448 122.820 -0.028 0.000 1.969 10 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 10 A C 2.400 179.955 177.584 -0.048 0.000 1.169 10 A CA 1.699 53.722 52.037 -0.022 0.000 0.635 10 A CB -1.248 17.736 19.000 -0.026 0.000 0.810 10 A HN 0.468 nan 8.150 nan 0.000 0.445 11 G N -1.922 106.798 108.800 -0.133 0.000 2.448 11 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 11 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 11 G C 1.437 176.273 174.900 -0.107 0.000 1.135 11 G CA 0.930 45.934 45.100 -0.158 0.000 0.784 11 G HN 0.634 nan 8.290 nan 0.000 0.543 12 Y N 0.543 120.844 120.300 0.001 0.000 2.263 12 Y HA 0.008 4.557 4.550 -0.000 0.000 0.292 12 Y C 2.898 178.798 175.900 0.001 0.000 1.130 12 Y CA 0.932 59.033 58.100 0.001 0.000 1.179 12 Y CB 0.139 38.597 38.460 -0.003 0.000 0.998 12 Y HN 0.232 nan 8.280 nan 0.000 0.532 13 E N 0.306 120.595 120.200 0.148 0.000 2.110 13 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 13 E C 2.350 178.985 176.600 0.058 0.000 0.988 13 E CA 0.946 57.396 56.400 0.084 0.000 0.804 13 E CB -0.194 29.538 29.700 0.052 0.000 0.745 13 E HN 0.470 nan 8.360 nan 0.000 0.458 14 A N 1.206 124.052 122.820 0.044 0.000 1.930 14 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 14 A C 2.325 179.931 177.584 0.037 0.000 1.175 14 A CA 1.434 53.488 52.037 0.029 0.000 0.627 14 A CB -0.411 18.594 19.000 0.009 0.000 0.815 14 A HN 0.281 nan 8.150 nan 0.000 0.443 15 A N -0.577 122.278 122.820 0.058 0.000 2.066 15 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 15 A C 2.254 179.871 177.584 0.056 0.000 1.157 15 A CA 1.580 53.654 52.037 0.062 0.000 0.670 15 A CB -0.542 18.516 19.000 0.097 0.000 0.804 15 A HN 0.915 nan 8.150 nan 0.000 0.453 16 A N -1.898 120.959 122.820 0.062 0.000 2.030 16 A HA 0.411 4.731 4.320 -0.000 0.000 0.215 16 A C 1.896 179.499 177.584 0.032 0.000 1.164 16 A CA 1.280 53.343 52.037 0.043 0.000 0.697 16 A CB -0.652 18.375 19.000 0.044 0.000 0.827 16 A HN 1.788 nan 8.150 nan 0.000 0.457 17 G N -2.352 106.466 108.800 0.030 0.000 2.143 17 G HA2 0.230 4.189 3.960 -0.000 0.000 0.249 17 G HA3 0.230 4.189 3.960 -0.000 0.000 0.249 17 G C 0.191 175.103 174.900 0.019 0.000 0.981 17 G CA 0.524 45.636 45.100 0.021 0.000 0.665 17 G HN 1.904 nan 8.290 nan 0.000 0.528 18 A N -0.684 122.151 122.820 0.024 0.000 2.589 18 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 18 A C -2.877 174.722 177.584 0.025 0.000 1.062 18 A CA -0.831 51.218 52.037 0.021 0.000 0.686 18 A CB 1.681 20.690 19.000 0.016 0.000 1.282 18 A HN 0.206 nan 8.150 nan 0.000 0.404 19 P HA 0.470 nan 4.420 nan 0.000 0.274 19 P C 0.038 177.354 177.300 0.026 0.000 1.237 19 P CA 0.033 63.147 63.100 0.024 0.000 0.793 19 P CB 0.793 32.504 31.700 0.018 0.000 0.977 20 A N 1.291 124.130 122.820 0.031 0.000 2.351 20 A HA 0.321 4.641 4.320 -0.000 0.000 0.257 20 A C 0.036 177.638 177.584 0.029 0.000 1.087 20 A CA 0.085 52.142 52.037 0.033 0.000 0.798 20 A CB -0.165 18.857 19.000 0.038 0.000 1.033 20 A HN 0.546 nan 8.150 nan 0.000 0.488 21 D N 1.095 121.512 120.400 0.028 0.000 2.473 21 D HA 0.488 5.128 4.640 -0.000 0.000 0.253 21 D C 0.706 177.030 176.300 0.040 0.000 1.233 21 D CA 0.208 54.225 54.000 0.027 0.000 0.908 21 D CB 1.523 42.331 40.800 0.013 0.000 1.170 21 D HN 0.437 nan 8.370 nan 0.000 0.558 22 A N 3.587 126.448 122.820 0.068 0.000 2.015 22 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 22 A C 1.789 179.416 177.584 0.072 0.000 1.163 22 A CA 1.214 53.331 52.037 0.133 0.000 0.646 22 A CB -0.215 18.901 19.000 0.194 0.000 0.806 22 A HN 0.682 nan 8.150 nan 0.000 0.448 23 E N -0.287 119.924 120.200 0.018 0.000 2.072 23 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 23 E C 2.256 178.797 176.600 -0.098 0.000 0.985 23 E CA 0.989 57.359 56.400 -0.051 0.000 0.801 23 E CB -0.130 29.559 29.700 -0.019 0.000 0.750 23 E HN 0.589 nan 8.360 nan 0.000 0.452 24 R N -0.368 120.100 120.500 -0.053 0.000 2.092 24 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 24 R C 2.347 178.602 176.300 -0.074 0.000 1.119 24 R CA 1.411 57.478 56.100 -0.056 0.000 0.970 24 R CB -0.411 29.873 30.300 -0.026 0.000 0.864 24 R HN 0.259 nan 8.270 nan 0.000 0.440 25 G N 0.489 109.259 108.800 -0.050 0.000 2.418 25 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 25 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 25 G C 1.409 176.195 174.900 -0.190 0.000 1.158 25 G CA 0.725 45.812 45.100 -0.022 0.000 0.771 25 G HN 0.326 nan 8.290 nan 0.000 0.545 26 R N 0.658 120.828 120.500 -0.550 0.000 2.083 26 R HA -0.019 4.320 4.340 -0.000 0.000 0.237 26 R C 2.747 178.690 176.300 -0.595 0.000 1.137 26 R CA 1.754 57.098 56.100 -1.260 0.000 0.951 26 R CB -0.463 28.994 30.300 -1.405 0.000 0.851 26 R HN 0.269 nan 8.270 nan 0.000 0.434 27 A N 1.001 123.621 122.820 -0.333 0.000 1.930 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 27 A C 2.037 179.545 177.584 -0.126 0.000 1.175 27 A CA 1.064 52.989 52.037 -0.187 0.000 0.627 27 A CB -0.516 18.409 19.000 -0.126 0.000 0.815 27 A HN 0.396 nan 8.150 nan 0.000 0.443 28 L N -1.631 119.541 121.223 -0.086 0.000 2.027 28 L HA -0.045 4.294 4.340 -0.000 0.000 0.206 28 L C 2.169 179.033 176.870 -0.009 0.000 1.074 28 L CA 2.049 56.867 54.840 -0.036 0.000 0.745 28 L CB -0.835 41.220 42.059 -0.007 0.000 0.898 28 L HN 0.413 nan 8.230 nan 0.000 0.433 29 F N -0.397 119.474 119.950 -0.131 0.000 2.134 29 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 29 F C 2.053 177.813 175.800 -0.067 0.000 1.097 29 F CA 1.792 59.752 58.000 -0.066 0.000 1.264 29 F CB -0.108 38.860 39.000 -0.053 0.000 1.001 29 F HN 0.034 nan 8.300 nan 0.000 0.479 30 L N -0.254 120.986 121.223 0.028 0.000 2.418 30 L HA 0.002 4.342 4.340 -0.000 0.000 0.218 30 L C 1.394 178.230 176.870 -0.057 0.000 1.125 30 L CA 0.253 55.090 54.840 -0.004 0.000 0.835 30 L CB -0.978 41.062 42.059 -0.031 0.000 0.953 30 L HN 0.120 nan 8.230 nan 0.000 0.454 31 S N -0.608 115.049 115.700 -0.071 0.000 2.580 31 S HA 0.059 4.528 4.470 -0.000 0.000 0.266 31 S C 0.303 174.865 174.600 -0.063 0.000 1.354 31 S CA -0.466 57.697 58.200 -0.062 0.000 1.008 31 S CB 0.709 63.874 63.200 -0.057 0.000 0.898 31 S HN 0.065 nan 8.310 nan 0.000 0.555 32 T N 3.015 117.541 114.554 -0.047 0.000 2.743 32 T HA 0.362 4.712 4.350 -0.000 0.000 0.292 32 T C -0.460 174.217 174.700 -0.038 0.000 0.972 32 T CA -0.542 61.533 62.100 -0.042 0.000 0.967 32 T CB 0.819 69.668 68.868 -0.030 0.000 0.926 32 T HN 0.544 nan 8.240 nan 0.000 0.459 33 Q N 1.669 121.446 119.800 -0.039 0.000 2.274 33 Q HA 0.374 4.713 4.340 -0.000 0.000 0.260 33 Q C 0.821 176.806 176.000 -0.025 0.000 0.974 33 Q CA -0.431 55.352 55.803 -0.032 0.000 0.876 33 Q CB 1.951 30.668 28.738 -0.036 0.000 1.297 33 Q HN 0.828 nan 8.270 nan 0.000 0.446 34 T N -2.697 111.845 114.554 -0.021 0.000 3.092 34 T HA 0.242 4.592 4.350 -0.000 0.000 0.258 34 T C 0.952 175.643 174.700 -0.014 0.000 1.031 34 T CA 0.223 62.313 62.100 -0.017 0.000 0.925 34 T CB 0.152 69.011 68.868 -0.015 0.000 1.036 34 T HN 0.621 nan 8.240 nan 0.000 0.544 35 G N -0.118 108.673 108.800 -0.015 0.000 3.453 35 G HA2 0.585 4.545 3.960 -0.000 0.000 0.263 35 G HA3 0.585 4.545 3.960 -0.000 0.000 0.263 35 G C 0.579 175.473 174.900 -0.010 0.000 1.060 35 G CA -0.029 45.064 45.100 -0.012 0.000 0.793 35 G HN 0.625 nan 8.290 nan 0.000 0.532 36 G N 0.105 108.898 108.800 -0.011 0.000 3.271 36 G HA2 0.393 4.353 3.960 -0.000 0.000 0.174 36 G HA3 0.393 4.353 3.960 -0.000 0.000 0.174 36 G C -0.453 174.443 174.900 -0.006 0.000 1.385 36 G CA -0.316 44.779 45.100 -0.007 0.000 0.979 36 G HN 0.209 nan 8.290 nan 0.000 0.610 37 K N 1.757 122.154 120.400 -0.004 0.000 2.270 37 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 37 K C -1.139 175.457 176.600 -0.007 0.000 1.023 37 K CA -0.772 55.513 56.287 -0.003 0.000 0.955 37 K CB 1.707 34.207 32.500 0.001 0.000 0.975 37 K HN 0.424 nan 8.250 nan 0.000 0.471 38 P HA -0.208 nan 4.420 nan 0.000 0.218 38 P C 0.652 177.947 177.300 -0.009 0.000 1.149 38 P CA 1.312 64.408 63.100 -0.008 0.000 0.817 38 P CB 0.162 31.858 31.700 -0.006 0.000 0.785 39 D N -0.074 120.322 120.400 -0.007 0.000 2.349 39 D HA -0.039 4.601 4.640 -0.000 0.000 0.224 39 D C 0.182 176.474 176.300 -0.012 0.000 1.029 39 D CA 0.521 54.516 54.000 -0.008 0.000 0.879 39 D CB -0.847 39.950 40.800 -0.005 0.000 0.906 39 D HN 0.191 nan 8.370 nan 0.000 0.528 40 T N -1.872 112.674 114.554 -0.014 0.000 3.317 40 T HA 0.339 4.689 4.350 -0.000 0.000 0.361 40 T C -2.152 172.531 174.700 -0.028 0.000 1.499 40 T CA -1.346 60.741 62.100 -0.021 0.000 1.529 40 T CB 1.811 70.671 68.868 -0.014 0.000 0.997 40 T HN -0.235 nan 8.240 nan 0.000 0.624 41 P HA 0.107 nan 4.420 nan 0.000 0.229 41 P C 0.407 177.674 177.300 -0.055 0.000 1.160 41 P CA 0.455 63.533 63.100 -0.036 0.000 0.777 41 P CB 0.401 32.082 31.700 -0.031 0.000 0.814 42 S N -2.625 113.030 115.700 -0.074 0.000 2.596 42 S HA 0.304 4.773 4.470 -0.000 0.000 0.270 42 S C 1.027 175.523 174.600 -0.173 0.000 1.155 42 S CA -0.612 57.515 58.200 -0.122 0.000 0.827 42 S CB 0.424 63.556 63.200 -0.113 0.000 1.130 42 S HN -0.009 nan 8.310 nan 0.000 0.467 43 C N 1.479 120.587 119.300 -0.321 0.000 2.413 43 C HA -0.019 4.440 4.460 -0.000 0.000 0.277 43 C C 2.749 177.533 174.990 -0.343 0.000 1.265 43 C CA 1.481 60.234 59.018 -0.441 0.000 1.752 43 C CB -1.538 25.434 27.740 -1.279 0.000 1.998 43 C HN 0.974 nan 8.230 nan 0.000 0.489 44 T N 0.582 114.920 114.554 -0.359 0.000 2.897 44 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 44 T C 1.675 176.360 174.700 -0.024 0.000 1.084 44 T CA 1.891 63.948 62.100 -0.072 0.000 1.123 44 T CB -0.350 68.489 68.868 -0.048 0.000 0.865 44 T HN 0.658 nan 8.240 nan 0.000 0.496 45 T N 0.285 114.800 114.554 -0.065 0.000 2.699 45 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 45 T C 2.084 176.745 174.700 -0.065 0.000 1.036 45 T CA 1.552 63.621 62.100 -0.052 0.000 1.147 45 T CB -0.370 68.465 68.868 -0.055 0.000 0.862 45 T HN 0.522 nan 8.240 nan 0.000 0.446 46 C N -0.418 118.811 119.300 -0.119 0.000 2.609 46 C HA 0.205 4.665 4.460 -0.000 0.000 0.305 46 C C 2.178 177.031 174.990 -0.227 0.000 1.319 46 C CA -0.468 58.420 59.018 -0.216 0.000 1.793 46 C CB -0.588 26.940 27.740 -0.354 0.000 2.260 46 C HN 0.591 nan 8.230 nan 0.000 0.535 47 H N 0.794 119.908 119.070 0.075 0.000 2.575 47 H HA 0.306 4.862 4.556 -0.001 0.000 0.267 47 H C 1.477 176.913 175.328 0.180 0.000 0.966 47 H CA 1.164 57.309 56.048 0.162 0.000 1.165 47 H CB 0.044 30.022 29.762 0.361 0.000 1.433 47 H HN 0.551 nan 8.280 nan 0.000 0.544 48 G N 0.288 109.216 108.800 0.214 0.000 2.829 48 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.628 48 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.628 48 G C 0.760 175.834 174.900 0.289 0.000 1.412 48 G CA -0.009 45.203 45.100 0.187 0.000 0.864 48 G HN 0.430 nan 8.290 nan 0.000 0.544 49 A N -0.631 122.324 122.820 0.226 0.000 2.178 49 A HA 0.449 4.768 4.320 -0.000 0.000 0.211 49 A C 0.981 178.728 177.584 0.272 0.000 1.157 49 A CA 1.785 53.979 52.037 0.263 0.000 0.780 49 A CB 0.122 19.228 19.000 0.176 0.000 0.828 49 A HN 1.049 nan 8.150 nan 0.000 0.476 50 D N 0.175 120.697 120.400 0.204 0.000 2.462 50 D HA 0.297 4.937 4.640 -0.000 0.000 0.245 50 D C 0.861 177.226 176.300 0.108 0.000 1.122 50 D CA -0.090 53.996 54.000 0.142 0.000 0.864 50 D CB 1.560 42.415 40.800 0.091 0.000 1.098 50 D HN 0.104 nan 8.370 nan 0.000 0.541 51 V N 1.906 121.846 119.914 0.044 0.000 3.573 51 V HA 0.029 4.148 4.120 -0.000 0.000 0.270 51 V C 1.687 177.749 176.094 -0.052 0.000 1.221 51 V CA 1.313 63.606 62.300 -0.012 0.000 1.163 51 V CB -1.076 30.644 31.823 -0.172 0.000 0.847 51 V HN 0.634 nan 8.190 nan 0.000 0.468 52 T N -1.928 112.595 114.554 -0.051 0.000 3.148 52 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 52 T C 0.892 175.580 174.700 -0.020 0.000 1.134 52 T CA -0.044 62.025 62.100 -0.052 0.000 1.051 52 T CB -0.125 68.711 68.868 -0.054 0.000 0.959 52 T HN 0.509 nan 8.240 nan 0.000 0.525 53 R N 0.781 121.285 120.500 0.008 0.000 2.758 53 R HA 0.790 5.130 4.340 -0.000 0.000 0.265 53 R C 0.041 176.357 176.300 0.026 0.000 1.016 53 R CA -0.630 55.479 56.100 0.016 0.000 1.040 53 R CB 0.951 31.268 30.300 0.029 0.000 1.152 53 R HN 0.273 nan 8.270 nan 0.000 0.503 54 A N 0.463 123.293 122.820 0.017 0.000 2.425 54 A HA 0.521 4.840 4.320 -0.000 0.000 0.242 54 A C 0.508 178.112 177.584 0.034 0.000 1.077 54 A CA 0.387 52.435 52.037 0.018 0.000 0.781 54 A CB 0.215 19.212 19.000 -0.004 0.000 1.020 54 A HN 0.740 nan 8.150 nan 0.000 0.494 55 G N -0.323 108.498 108.800 0.034 0.000 3.016 55 G HA2 0.653 4.613 3.960 -0.000 0.000 0.270 55 G HA3 0.653 4.613 3.960 -0.000 0.000 0.270 55 G C -0.853 174.027 174.900 -0.033 0.000 1.352 55 G CA -0.025 45.087 45.100 0.020 0.000 1.060 55 G HN 1.250 nan 8.290 nan 0.000 0.538 56 Q N -1.145 118.611 119.800 -0.074 0.000 2.647 56 Q HA 0.389 4.728 4.340 -0.000 0.000 0.283 56 Q C -0.461 175.479 176.000 -0.101 0.000 0.943 56 Q CA -0.633 55.123 55.803 -0.079 0.000 0.813 56 Q CB 0.125 28.837 28.738 -0.043 0.000 1.477 56 Q HN 0.970 nan 8.270 nan 0.000 0.393 57 T N -1.029 113.476 114.554 -0.082 0.000 2.766 57 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 57 T C 1.070 175.745 174.700 -0.043 0.000 1.024 57 T CA 0.133 62.193 62.100 -0.067 0.000 1.018 57 T CB 0.700 69.545 68.868 -0.038 0.000 1.002 57 T HN 0.671 nan 8.240 nan 0.000 0.532 58 R N -0.078 120.405 120.500 -0.027 0.000 2.117 58 R HA -0.082 4.257 4.340 -0.000 0.000 0.243 58 R C 2.611 178.905 176.300 -0.011 0.000 1.143 58 R CA 1.940 58.030 56.100 -0.017 0.000 0.968 58 R CB -0.767 29.529 30.300 -0.006 0.000 0.863 58 R HN 0.935 nan 8.270 nan 0.000 0.444 59 T N -3.658 110.892 114.554 -0.007 0.000 3.129 59 T HA 0.181 4.530 4.350 -0.000 0.000 0.251 59 T C 1.222 175.917 174.700 -0.007 0.000 1.117 59 T CA 0.674 62.772 62.100 -0.004 0.000 1.034 59 T CB 0.814 69.683 68.868 0.002 0.000 0.968 59 T HN 0.407 nan 8.240 nan 0.000 0.526 60 G N -0.035 108.757 108.800 -0.013 0.000 2.184 60 G HA2 0.056 4.016 3.960 -0.000 0.000 0.206 60 G HA3 0.056 4.016 3.960 -0.000 0.000 0.206 60 G C 0.229 175.119 174.900 -0.016 0.000 0.995 60 G CA 0.122 45.214 45.100 -0.014 0.000 0.651 60 G HN 1.012 nan 8.290 nan 0.000 0.511 61 K N 0.959 121.349 120.400 -0.017 0.000 2.368 61 K HA 0.680 5.000 4.320 -0.000 0.000 0.282 61 K C 0.375 176.956 176.600 -0.031 0.000 1.035 61 K CA 0.681 56.957 56.287 -0.019 0.000 0.973 61 K CB 0.570 33.064 32.500 -0.010 0.000 0.957 61 K HN 1.295 nan 8.250 nan 0.000 0.474 62 E N 1.719 121.903 120.200 -0.027 0.000 2.415 62 E HA 0.351 4.700 4.350 -0.000 0.000 0.262 62 E C -0.325 176.247 176.600 -0.045 0.000 1.038 62 E CA 0.060 56.442 56.400 -0.031 0.000 0.921 62 E CB 0.156 29.843 29.700 -0.022 0.000 0.950 62 E HN 0.469 nan 8.360 nan 0.000 0.438 63 I N 2.495 123.036 120.570 -0.049 0.000 2.499 63 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 63 I C 0.454 176.551 176.117 -0.032 0.000 1.048 63 I CA -1.084 60.178 61.300 -0.064 0.000 1.062 63 I CB 1.841 39.784 38.000 -0.095 0.000 1.238 63 I HN 0.777 nan 8.210 nan 0.000 0.426 64 A N 7.244 130.037 122.820 -0.045 0.000 2.466 64 A HA 0.448 4.768 4.320 -0.000 0.000 0.238 64 A C -2.350 175.219 177.584 -0.026 0.000 1.074 64 A CA -0.844 51.168 52.037 -0.041 0.000 0.774 64 A CB -0.639 18.323 19.000 -0.063 0.000 1.015 64 A HN 0.441 nan 8.150 nan 0.000 0.498 65 P HA -0.003 nan 4.420 nan 0.000 0.266 65 P C 0.599 177.859 177.300 -0.066 0.000 1.186 65 P CA 0.164 63.250 63.100 -0.023 0.000 0.767 65 P CB 0.326 32.001 31.700 -0.042 0.000 0.820 66 L N 1.034 122.224 121.223 -0.055 0.000 2.313 66 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 66 L C 1.205 177.962 176.870 -0.188 0.000 1.119 66 L CA 0.337 55.092 54.840 -0.142 0.000 0.809 66 L CB -0.420 41.549 42.059 -0.149 0.000 0.933 66 L HN 0.401 nan 8.230 nan 0.000 0.449 67 A N 0.439 123.162 122.820 -0.161 0.000 2.488 67 A HA 0.185 4.505 4.320 -0.000 0.000 0.249 67 A C -1.615 175.868 177.584 -0.169 0.000 1.083 67 A CA -1.002 50.935 52.037 -0.168 0.000 0.768 67 A CB 0.013 18.913 19.000 -0.167 0.000 1.017 67 A HN -0.002 nan 8.150 nan 0.000 0.496 68 P HA -0.172 nan 4.420 nan 0.000 0.218 68 P C 1.732 178.968 177.300 -0.106 0.000 1.149 68 P CA 1.847 64.862 63.100 -0.142 0.000 0.817 68 P CB 0.035 31.703 31.700 -0.054 0.000 0.785 69 S N -0.716 114.927 115.700 -0.095 0.000 2.419 69 S HA -0.116 4.353 4.470 -0.000 0.000 0.235 69 S C 1.910 176.465 174.600 -0.075 0.000 1.019 69 S CA 1.348 59.501 58.200 -0.078 0.000 0.982 69 S CB -1.129 62.025 63.200 -0.077 0.000 0.789 69 S HN 0.149 nan 8.310 nan 0.000 0.490 70 A N 0.318 123.086 122.820 -0.088 0.000 2.108 70 A HA 0.402 4.721 4.320 -0.000 0.000 0.206 70 A C 0.991 178.525 177.584 -0.084 0.000 1.212 70 A CA 0.469 52.460 52.037 -0.076 0.000 0.843 70 A CB 0.320 19.278 19.000 -0.069 0.000 0.902 70 A HN 0.437 nan 8.150 nan 0.000 0.477 71 T N 1.133 115.619 114.554 -0.114 0.000 3.068 71 T HA 0.353 4.703 4.350 -0.000 0.000 0.364 71 T C -2.295 172.317 174.700 -0.146 0.000 1.161 71 T CA -0.915 61.109 62.100 -0.126 0.000 1.155 71 T CB 1.598 70.374 68.868 -0.152 0.000 1.060 71 T HN -0.055 nan 8.240 nan 0.000 0.513 72 P HA -0.207 nan 4.420 nan 0.000 0.219 72 P C 1.191 178.428 177.300 -0.105 0.000 1.158 72 P CA 1.342 64.387 63.100 -0.093 0.000 0.895 72 P CB 0.135 31.797 31.700 -0.064 0.000 0.792 73 D N -2.313 118.019 120.400 -0.112 0.000 2.352 73 D HA -0.011 4.629 4.640 -0.000 0.000 0.236 73 D C 0.356 176.550 176.300 -0.177 0.000 1.148 73 D CA 0.048 53.985 54.000 -0.105 0.000 0.844 73 D CB -0.292 40.467 40.800 -0.067 0.000 0.933 73 D HN 0.002 nan 8.370 nan 0.000 0.507 74 R N 0.331 120.638 120.500 -0.322 0.000 2.679 74 R HA 0.017 4.357 4.340 -0.000 0.000 0.268 74 R C 0.435 176.425 176.300 -0.517 0.000 1.044 74 R CA -0.208 55.489 56.100 -0.670 0.000 1.105 74 R CB -0.380 29.220 30.300 -1.167 0.000 0.989 74 R HN 0.162 nan 8.270 nan 0.000 0.447 75 F N -1.261 118.693 119.950 0.006 0.000 3.091 75 F HA -0.249 4.278 4.527 -0.000 0.000 0.288 75 F C 1.217 177.029 175.800 0.019 0.000 0.907 75 F CA 1.272 59.287 58.000 0.025 0.000 1.028 75 F CB -2.789 36.220 39.000 0.015 0.000 1.022 75 F HN 0.613 nan 8.300 nan 0.000 0.665 76 T N -4.834 109.782 114.554 0.103 0.000 3.084 76 T HA 0.221 4.571 4.350 -0.000 0.000 0.270 76 T C 0.051 174.788 174.700 0.063 0.000 1.008 76 T CA 0.276 62.416 62.100 0.066 0.000 0.900 76 T CB 0.671 69.553 68.868 0.024 0.000 1.084 76 T HN 0.315 nan 8.240 nan 0.000 0.538 77 D N 0.842 121.295 120.400 0.088 0.000 2.469 77 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 77 D C 0.690 177.055 176.300 0.109 0.000 1.173 77 D CA -0.253 53.798 54.000 0.085 0.000 0.882 77 D CB 2.135 42.987 40.800 0.087 0.000 1.129 77 D HN 0.048 nan 8.370 nan 0.000 0.549 78 S N 2.199 117.948 115.700 0.083 0.000 2.359 78 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 78 S C 2.122 176.786 174.600 0.106 0.000 1.039 78 S CA 1.478 59.728 58.200 0.084 0.000 1.042 78 S CB -0.164 63.060 63.200 0.040 0.000 0.915 78 S HN 0.689 nan 8.310 nan 0.000 0.439 79 A N 2.124 124.993 122.820 0.082 0.000 1.881 79 A HA -0.294 4.025 4.320 -0.000 0.000 0.219 79 A C 2.136 179.782 177.584 0.103 0.000 1.215 79 A CA 2.355 54.437 52.037 0.073 0.000 0.648 79 A CB -0.847 18.181 19.000 0.048 0.000 0.832 79 A HN 0.490 nan 8.150 nan 0.000 0.455 80 R N -0.740 119.849 120.500 0.149 0.000 2.083 80 R HA -0.107 4.232 4.340 -0.000 0.000 0.237 80 R C 2.010 178.520 176.300 0.349 0.000 1.137 80 R CA 1.947 58.202 56.100 0.258 0.000 0.951 80 R CB -0.567 29.885 30.300 0.254 0.000 0.851 80 R HN 0.307 nan 8.270 nan 0.000 0.434 81 V N 1.462 121.551 119.914 0.291 0.000 2.233 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 81 V C 2.340 178.593 176.094 0.266 0.000 1.050 81 V CA 2.041 64.533 62.300 0.321 0.000 1.010 81 V CB -0.539 31.468 31.823 0.307 0.000 0.637 81 V HN 0.394 nan 8.190 nan 0.000 0.444 82 E N 0.078 120.397 120.200 0.197 0.000 2.118 82 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 82 E C 2.190 178.830 176.600 0.066 0.000 0.992 82 E CA 1.518 58.003 56.400 0.141 0.000 0.804 82 E CB -0.277 29.493 29.700 0.117 0.000 0.741 82 E HN 0.647 nan 8.360 nan 0.000 0.458 83 K N -0.054 120.351 120.400 0.007 0.000 2.002 83 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 83 K C 2.075 178.501 176.600 -0.290 0.000 1.048 83 K CA 1.557 57.727 56.287 -0.195 0.000 0.930 83 K CB -0.278 32.027 32.500 -0.324 0.000 0.714 83 K HN 0.068 nan 8.250 nan 0.000 0.438 84 W N 1.303 122.655 121.300 0.087 0.000 2.379 84 W HA -0.057 4.602 4.660 -0.001 0.000 0.307 84 W C 2.061 178.635 176.519 0.093 0.000 1.200 84 W CA 0.499 57.903 57.345 0.098 0.000 1.297 84 W CB -0.350 29.190 29.460 0.132 0.000 1.140 84 W HN 0.042 nan 8.180 nan 0.000 0.507 85 L N 0.200 121.595 121.223 0.287 0.000 2.127 85 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 85 L C 2.643 179.572 176.870 0.097 0.000 1.089 85 L CA 1.399 56.344 54.840 0.174 0.000 0.757 85 L CB -1.436 40.690 42.059 0.111 0.000 0.899 85 L HN 0.173 nan 8.230 nan 0.000 0.434 86 G N 0.257 109.092 108.800 0.059 0.000 2.480 86 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 86 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 86 G C 1.683 176.588 174.900 0.008 0.000 1.200 86 G CA 0.700 45.807 45.100 0.011 0.000 0.782 86 G HN 0.321 nan 8.290 nan 0.000 0.554 87 R N 0.179 120.674 120.500 -0.008 0.000 2.073 87 R HA 0.002 4.341 4.340 -0.000 0.000 0.234 87 R C 2.185 178.525 176.300 0.068 0.000 1.134 87 R CA 1.349 57.452 56.100 0.005 0.000 0.952 87 R CB -0.361 29.920 30.300 -0.032 0.000 0.850 87 R HN 0.253 nan 8.270 nan 0.000 0.433 88 N N 0.254 119.034 118.700 0.134 0.000 2.424 88 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 88 N C 1.646 177.205 175.510 0.081 0.000 1.060 88 N CA 0.566 53.693 53.050 0.129 0.000 0.901 88 N CB -0.060 38.551 38.487 0.206 0.000 0.979 88 N HN 0.209 nan 8.380 nan 0.000 0.451 89 c N 1.301 119.942 118.600 0.067 0.000 2.429 89 c HA -0.052 4.518 4.570 -0.000 0.000 0.277 89 c C 2.418 176.520 174.090 0.019 0.000 1.262 89 c CA 0.517 56.866 56.329 0.034 0.000 1.733 89 c CB -1.192 41.329 42.510 0.019 0.000 2.010 89 c HN 0.487 nan 8.230 nan 0.000 0.483 90 N N 1.420 120.132 118.700 0.019 0.000 2.084 90 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 90 N C 1.835 177.351 175.510 0.010 0.000 1.030 90 N CA 1.890 54.946 53.050 0.010 0.000 0.849 90 N CB -0.418 38.074 38.487 0.007 0.000 1.012 90 N HN 0.444 nan 8.380 nan 0.000 0.423 91 S N -0.105 115.606 115.700 0.018 0.000 2.368 91 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 91 S C 2.141 176.743 174.600 0.003 0.000 1.030 91 S CA 0.949 59.157 58.200 0.013 0.000 0.999 91 S CB -0.420 62.794 63.200 0.023 0.000 0.844 91 S HN 0.094 nan 8.310 nan 0.000 0.459 92 V N 1.442 121.356 119.914 0.002 0.000 2.302 92 V HA -0.010 4.110 4.120 -0.000 0.000 0.243 92 V C 2.008 178.091 176.094 -0.018 0.000 1.036 92 V CA 1.503 63.793 62.300 -0.016 0.000 1.020 92 V CB -0.474 31.331 31.823 -0.030 0.000 0.657 92 V HN 0.411 nan 8.190 nan 0.000 0.453 93 I N -0.509 120.053 120.570 -0.013 0.000 3.081 93 I HA 0.288 4.458 4.170 -0.000 0.000 0.274 93 I C 1.780 177.891 176.117 -0.011 0.000 1.178 93 I CA 1.124 62.415 61.300 -0.015 0.000 1.460 93 I CB 0.318 38.309 38.000 -0.014 0.000 1.137 93 I HN 0.493 nan 8.210 nan 0.000 0.443 94 G N 1.848 110.644 108.800 -0.007 0.000 2.192 94 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.193 94 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.193 94 G C 0.315 175.212 174.900 -0.005 0.000 0.999 94 G CA 0.002 45.099 45.100 -0.006 0.000 0.659 94 G HN 0.486 nan 8.290 nan 0.000 0.503 95 R N -0.795 119.702 120.500 -0.005 0.000 2.741 95 R HA 0.577 4.916 4.340 -0.000 0.000 0.276 95 R C -1.729 174.568 176.300 -0.005 0.000 1.028 95 R CA -0.977 55.120 56.100 -0.005 0.000 0.865 95 R CB 0.094 30.390 30.300 -0.007 0.000 1.268 95 R HN -0.061 nan 8.270 nan 0.000 0.475 96 D N 0.297 120.694 120.400 -0.006 0.000 2.378 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 96 D C -0.086 176.204 176.300 -0.017 0.000 1.180 96 D CA -0.176 53.819 54.000 -0.008 0.000 0.895 96 D CB 0.579 41.373 40.800 -0.009 0.000 1.192 96 D HN 0.407 nan 8.370 nan 0.000 0.438 97 c N 1.142 119.726 118.600 -0.026 0.000 2.601 97 c HA 0.303 4.873 4.570 -0.000 0.000 0.409 97 c C 1.298 175.349 174.090 -0.065 0.000 1.293 97 c CA -0.501 55.800 56.329 -0.046 0.000 2.101 97 c CB -0.285 42.190 42.510 -0.059 0.000 2.639 97 c HN 0.618 nan 8.230 nan 0.000 0.592 98 T N 1.474 115.992 114.554 -0.060 0.000 2.788 98 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 98 T C -1.732 172.906 174.700 -0.104 0.000 1.007 98 T CA -1.074 60.993 62.100 -0.055 0.000 1.005 98 T CB 0.589 69.438 68.868 -0.031 0.000 1.012 98 T HN 0.460 nan 8.240 nan 0.000 0.530 99 P HA 0.042 nan 4.420 nan 0.000 0.217 99 P C 1.798 179.059 177.300 -0.065 0.000 1.150 99 P CA 1.226 64.278 63.100 -0.081 0.000 0.832 99 P CB -0.491 31.265 31.700 0.094 0.000 0.787 100 G N 0.235 109.021 108.800 -0.025 0.000 2.418 100 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 100 G C 1.479 176.357 174.900 -0.038 0.000 1.158 100 G CA 0.615 45.708 45.100 -0.011 0.000 0.771 100 G HN 0.273 nan 8.290 nan 0.000 0.545 101 E N 0.371 120.535 120.200 -0.060 0.000 2.072 101 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 101 E C 2.546 179.090 176.600 -0.093 0.000 0.985 101 E CA 0.951 57.316 56.400 -0.057 0.000 0.801 101 E CB -0.051 29.619 29.700 -0.051 0.000 0.750 101 E HN 0.377 nan 8.360 nan 0.000 0.452 102 K N 0.607 120.881 120.400 -0.209 0.000 2.057 102 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 102 K C 2.214 178.691 176.600 -0.205 0.000 1.049 102 K CA 1.142 57.223 56.287 -0.344 0.000 0.931 102 K CB -0.158 31.808 32.500 -0.890 0.000 0.714 102 K HN 0.053 nan 8.250 nan 0.000 0.440 103 A N 2.045 124.808 122.820 -0.095 0.000 1.877 103 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 103 A C 1.653 179.251 177.584 0.023 0.000 1.186 103 A CA 1.978 54.053 52.037 0.063 0.000 0.620 103 A CB -0.492 18.570 19.000 0.103 0.000 0.822 103 A HN 0.179 nan 8.150 nan 0.000 0.443 104 D N 0.096 120.500 120.400 0.008 0.000 2.104 104 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 104 D C 1.965 178.297 176.300 0.054 0.000 0.994 104 D CA 1.203 55.220 54.000 0.027 0.000 0.830 104 D CB -0.462 40.345 40.800 0.012 0.000 0.959 104 D HN 0.436 nan 8.370 nan 0.000 0.452 105 L N 0.272 121.516 121.223 0.035 0.000 2.012 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 105 L C 2.587 179.467 176.870 0.016 0.000 1.073 105 L CA 0.803 55.693 54.840 0.084 0.000 0.748 105 L CB -0.304 41.806 42.059 0.085 0.000 0.891 105 L HN 0.052 nan 8.230 nan 0.000 0.431 106 L N -0.930 120.236 121.223 -0.095 0.000 2.156 106 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 106 L C 2.786 179.553 176.870 -0.171 0.000 1.095 106 L CA 0.801 55.477 54.840 -0.273 0.000 0.770 106 L CB -0.633 41.268 42.059 -0.264 0.000 0.914 106 L HN 0.249 nan 8.230 nan 0.000 0.439 107 A N -0.585 122.211 122.820 -0.039 0.000 1.933 107 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 107 A C 1.987 179.587 177.584 0.026 0.000 1.175 107 A CA 1.408 53.443 52.037 -0.003 0.000 0.628 107 A CB -0.795 18.229 19.000 0.040 0.000 0.814 107 A HN 0.614 nan 8.150 nan 0.000 0.444 108 W N 0.415 121.650 121.300 -0.108 0.000 2.443 108 W HA 0.002 4.662 4.660 0.000 0.000 0.296 108 W C 1.702 178.137 176.519 -0.141 0.000 1.202 108 W CA 1.460 58.740 57.345 -0.109 0.000 1.312 108 W CB -0.361 29.034 29.460 -0.108 0.000 1.120 108 W HN 0.223 nan 8.180 nan 0.000 0.536 109 L N 0.688 121.720 121.223 -0.318 0.000 2.046 109 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 109 L C 2.628 179.346 176.870 -0.253 0.000 1.077 109 L CA 1.503 56.061 54.840 -0.470 0.000 0.747 109 L CB -1.259 40.637 42.059 -0.271 0.000 0.896 109 L HN 0.058 nan 8.230 nan 0.000 0.432 110 A N -0.303 122.417 122.820 -0.166 0.000 2.119 110 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 110 A C 2.255 179.793 177.584 -0.077 0.000 1.153 110 A CA 1.214 53.253 52.037 0.004 0.000 0.692 110 A CB -0.461 18.528 19.000 -0.018 0.000 0.799 110 A HN 0.364 nan 8.150 nan 0.000 0.458 111 A N -1.089 121.625 122.820 -0.176 0.000 2.251 111 A HA 0.244 4.564 4.320 -0.000 0.000 0.209 111 A C 1.052 178.500 177.584 -0.227 0.000 1.187 111 A CA 0.029 51.968 52.037 -0.164 0.000 0.823 111 A CB -0.094 18.817 19.000 -0.148 0.000 0.846 111 A HN 0.451 nan 8.150 nan 0.000 0.486 112 Q N 0.000 119.613 119.800 -0.312 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 112 Q CA 0.000 55.610 55.803 -0.322 0.000 1.022 112 Q CB 0.000 28.442 28.738 -0.493 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481