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 1dw3_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 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 D N -2.602 117.810 120.400 0.019 0.000 2.932 2 D HA -0.121 4.522 4.640 0.005 0.000 0.167 2 D C 0.179 176.488 176.300 0.015 0.000 0.726 2 D CA 1.800 55.810 54.000 0.016 0.000 0.857 2 D CB -1.180 39.630 40.800 0.018 0.000 1.392 2 D HN 1.487 nan 8.370 nan 0.000 0.526 3 T N -0.930 113.638 114.554 0.023 0.000 2.648 3 T HA 0.654 5.007 4.350 0.005 0.000 0.304 3 T C -1.762 172.958 174.700 0.035 0.000 1.312 3 T CA 0.570 62.684 62.100 0.022 0.000 1.023 3 T CB 1.331 70.211 68.868 0.020 0.000 1.612 3 T HN 0.847 nan 8.240 nan 0.000 0.487 4 S N 0.048 115.771 115.700 0.040 0.000 2.596 4 S HA 0.622 5.095 4.470 0.005 0.000 0.270 4 S C -2.567 172.080 174.600 0.077 0.000 1.155 4 S CA -1.083 57.150 58.200 0.056 0.000 0.827 4 S CB 1.387 64.608 63.200 0.034 0.000 1.130 4 S HN 0.449 nan 8.310 nan 0.000 0.467 5 P HA -0.072 nan 4.420 nan 0.000 0.215 5 P C 1.633 178.967 177.300 0.056 0.000 1.157 5 P CA 2.370 65.546 63.100 0.127 0.000 0.874 5 P CB -0.275 31.527 31.700 0.170 0.000 0.790 6 A N -0.557 122.286 122.820 0.040 0.000 1.933 6 A HA -0.261 4.062 4.320 0.005 0.000 0.218 6 A C 2.236 179.822 177.584 0.004 0.000 1.175 6 A CA 1.699 53.748 52.037 0.020 0.000 0.628 6 A CB -1.280 17.729 19.000 0.015 0.000 0.814 6 A HN 0.231 nan 8.150 nan 0.000 0.444 7 Q N -1.208 118.590 119.800 -0.003 0.000 2.123 7 Q HA -0.037 4.306 4.340 0.005 0.000 0.199 7 Q C 1.895 177.855 176.000 -0.067 0.000 0.966 7 Q CA 0.903 56.689 55.803 -0.028 0.000 0.845 7 Q CB -0.197 28.526 28.738 -0.025 0.000 0.907 7 Q HN 0.468 nan 8.270 nan 0.000 0.439 8 L N 0.557 121.746 121.223 -0.057 0.000 2.056 8 L HA -0.127 4.216 4.340 0.005 0.000 0.207 8 L C 2.005 178.793 176.870 -0.135 0.000 1.078 8 L CA 1.547 56.296 54.840 -0.152 0.000 0.749 8 L CB -0.607 41.436 42.059 -0.026 0.000 0.901 8 L HN 0.260 nan 8.230 nan 0.000 0.433 9 I N -0.932 119.645 120.570 0.011 0.000 2.179 9 I HA -0.307 3.865 4.170 0.005 0.000 0.242 9 I C 2.564 178.706 176.117 0.042 0.000 1.088 9 I CA 1.168 62.515 61.300 0.079 0.000 1.357 9 I CB -0.510 37.520 38.000 0.051 0.000 1.051 9 I HN 0.215 nan 8.210 nan 0.000 0.409 10 A N 0.967 123.785 122.820 -0.004 0.000 1.908 10 A HA -0.174 4.149 4.320 0.005 0.000 0.218 10 A C 2.431 179.996 177.584 -0.032 0.000 1.181 10 A CA 2.113 54.144 52.037 -0.011 0.000 0.627 10 A CB -1.479 17.510 19.000 -0.017 0.000 0.818 10 A HN 0.478 nan 8.150 nan 0.000 0.445 11 G N -1.914 106.822 108.800 -0.107 0.000 2.402 11 G HA2 -0.180 3.783 3.960 0.005 0.000 0.216 11 G HA3 -0.180 3.783 3.960 0.005 0.000 0.216 11 G C 1.509 176.347 174.900 -0.103 0.000 1.162 11 G CA 1.051 46.059 45.100 -0.153 0.000 0.777 11 G HN 0.630 nan 8.290 nan 0.000 0.539 12 Y N 0.778 121.078 120.300 -0.000 0.000 2.242 12 Y HA -0.057 4.497 4.550 0.007 0.000 0.291 12 Y C 2.946 178.846 175.900 -0.000 0.000 1.137 12 Y CA 1.139 59.239 58.100 -0.001 0.000 1.181 12 Y CB 0.062 38.518 38.460 -0.007 0.000 0.989 12 Y HN 0.253 nan 8.280 nan 0.000 0.527 13 E N 0.141 120.428 120.200 0.144 0.000 2.110 13 E HA -0.215 4.138 4.350 0.005 0.000 0.193 13 E C 2.348 178.982 176.600 0.057 0.000 0.988 13 E CA 0.852 57.302 56.400 0.083 0.000 0.804 13 E CB -0.195 29.538 29.700 0.054 0.000 0.745 13 E HN 0.482 nan 8.360 nan 0.000 0.458 14 A N 1.299 124.145 122.820 0.043 0.000 1.898 14 A HA -0.018 4.305 4.320 0.005 0.000 0.216 14 A C 2.346 179.953 177.584 0.037 0.000 1.181 14 A CA 1.438 53.492 52.037 0.027 0.000 0.620 14 A CB -0.436 18.569 19.000 0.009 0.000 0.819 14 A HN 0.280 nan 8.150 nan 0.000 0.442 15 A N -0.467 122.388 122.820 0.058 0.000 2.014 15 A HA 0.310 4.632 4.320 0.005 0.000 0.218 15 A C 2.312 179.932 177.584 0.060 0.000 1.163 15 A CA 1.628 53.704 52.037 0.065 0.000 0.652 15 A CB -0.618 18.444 19.000 0.103 0.000 0.808 15 A HN 0.932 nan 8.150 nan 0.000 0.449 16 A N -1.759 121.101 122.820 0.066 0.000 2.021 16 A HA 0.391 4.714 4.320 0.005 0.000 0.216 16 A C 1.931 179.533 177.584 0.031 0.000 1.163 16 A CA 1.334 53.399 52.037 0.046 0.000 0.676 16 A CB -0.782 18.245 19.000 0.045 0.000 0.818 16 A HN 1.823 nan 8.150 nan 0.000 0.453 17 G N -2.382 106.436 108.800 0.031 0.000 2.143 17 G HA2 0.219 4.182 3.960 0.005 0.000 0.248 17 G HA3 0.219 4.182 3.960 0.005 0.000 0.248 17 G C 0.190 175.102 174.900 0.019 0.000 0.991 17 G CA 0.594 45.707 45.100 0.022 0.000 0.689 17 G HN 1.901 nan 8.290 nan 0.000 0.522 18 A N -0.850 121.984 122.820 0.023 0.000 2.604 18 A HA 0.868 5.191 4.320 0.005 0.000 0.295 18 A C -2.889 174.710 177.584 0.024 0.000 1.067 18 A CA -0.901 51.148 52.037 0.020 0.000 0.683 18 A CB 1.438 20.448 19.000 0.016 0.000 1.281 18 A HN 0.197 nan 8.150 nan 0.000 0.407 19 P HA 0.414 nan 4.420 nan 0.000 0.269 19 P C 0.083 177.399 177.300 0.026 0.000 1.209 19 P CA 0.194 63.308 63.100 0.024 0.000 0.776 19 P CB 0.658 32.369 31.700 0.019 0.000 0.876 20 A N 1.948 124.787 122.820 0.032 0.000 2.445 20 A HA 0.230 4.552 4.320 0.005 0.000 0.242 20 A C 0.193 177.795 177.584 0.030 0.000 1.075 20 A CA 0.168 52.225 52.037 0.034 0.000 0.777 20 A CB -0.254 18.771 19.000 0.041 0.000 1.013 20 A HN 0.535 nan 8.150 nan 0.000 0.493 21 D N 1.557 121.973 120.400 0.026 0.000 2.462 21 D HA 0.512 5.155 4.640 0.005 0.000 0.245 21 D C 0.838 177.159 176.300 0.035 0.000 1.122 21 D CA 0.194 54.209 54.000 0.025 0.000 0.864 21 D CB 1.333 42.139 40.800 0.010 0.000 1.098 21 D HN 0.435 nan 8.370 nan 0.000 0.541 22 A N 4.247 127.108 122.820 0.067 0.000 1.940 22 A HA -0.161 4.161 4.320 0.005 0.000 0.219 22 A C 1.821 179.435 177.584 0.050 0.000 1.176 22 A CA 1.100 53.217 52.037 0.134 0.000 0.631 22 A CB -0.198 18.919 19.000 0.196 0.000 0.814 22 A HN 0.571 nan 8.150 nan 0.000 0.446 23 E N 0.022 120.225 120.200 0.005 0.000 2.110 23 E HA -0.156 4.197 4.350 0.005 0.000 0.193 23 E C 2.239 178.767 176.600 -0.121 0.000 0.988 23 E CA 1.022 57.381 56.400 -0.068 0.000 0.804 23 E CB -0.295 29.385 29.700 -0.034 0.000 0.745 23 E HN 0.660 nan 8.360 nan 0.000 0.458 24 R N -0.327 120.129 120.500 -0.074 0.000 2.090 24 R HA -0.020 4.322 4.340 0.005 0.000 0.228 24 R C 2.461 178.700 176.300 -0.101 0.000 1.110 24 R CA 1.043 57.097 56.100 -0.076 0.000 0.973 24 R CB -0.431 29.844 30.300 -0.042 0.000 0.869 24 R HN 0.136 nan 8.270 nan 0.000 0.440 25 G N 1.348 110.100 108.800 -0.081 0.000 2.402 25 G HA2 -0.289 3.674 3.960 0.005 0.000 0.216 25 G HA3 -0.289 3.674 3.960 0.005 0.000 0.216 25 G C 1.463 176.205 174.900 -0.265 0.000 1.162 25 G CA 0.441 45.507 45.100 -0.057 0.000 0.777 25 G HN 0.241 nan 8.290 nan 0.000 0.539 26 R N 0.599 120.705 120.500 -0.655 0.000 2.081 26 R HA 0.010 4.353 4.340 0.005 0.000 0.235 26 R C 2.781 178.716 176.300 -0.609 0.000 1.131 26 R CA 1.566 56.884 56.100 -1.304 0.000 0.960 26 R CB -0.403 29.030 30.300 -1.445 0.000 0.856 26 R HN 0.270 nan 8.270 nan 0.000 0.436 27 A N 1.147 123.761 122.820 -0.343 0.000 1.898 27 A HA -0.147 4.176 4.320 0.005 0.000 0.216 27 A C 2.032 179.537 177.584 -0.132 0.000 1.181 27 A CA 1.165 53.086 52.037 -0.193 0.000 0.620 27 A CB -0.563 18.360 19.000 -0.128 0.000 0.819 27 A HN 0.391 nan 8.150 nan 0.000 0.442 28 L N -1.597 119.563 121.223 -0.104 0.000 2.017 28 L HA -0.057 4.286 4.340 0.005 0.000 0.208 28 L C 2.184 179.041 176.870 -0.022 0.000 1.073 28 L CA 2.127 56.937 54.840 -0.050 0.000 0.745 28 L CB -0.885 41.161 42.059 -0.022 0.000 0.894 28 L HN 0.409 nan 8.230 nan 0.000 0.432 29 F N -0.288 119.572 119.950 -0.150 0.000 2.126 29 F HA -0.228 4.301 4.527 0.004 0.000 0.299 29 F C 1.996 177.760 175.800 -0.061 0.000 1.096 29 F CA 1.840 59.794 58.000 -0.075 0.000 1.255 29 F CB -0.087 38.883 39.000 -0.049 0.000 0.997 29 F HN 0.054 nan 8.300 nan 0.000 0.479 30 L N -0.293 120.945 121.223 0.025 0.000 2.558 30 L HA 0.052 4.395 4.340 0.005 0.000 0.225 30 L C 1.363 178.202 176.870 -0.053 0.000 1.128 30 L CA 0.113 54.952 54.840 -0.002 0.000 0.868 30 L CB -0.879 41.170 42.059 -0.016 0.000 1.006 30 L HN 0.118 nan 8.230 nan 0.000 0.454 31 S N -0.796 114.862 115.700 -0.070 0.000 2.596 31 S HA 0.122 4.594 4.470 0.005 0.000 0.260 31 S C 0.322 174.885 174.600 -0.062 0.000 1.336 31 S CA -0.450 57.713 58.200 -0.061 0.000 0.993 31 S CB 0.828 63.993 63.200 -0.058 0.000 0.923 31 S HN 0.060 nan 8.310 nan 0.000 0.567 32 T N 2.653 117.179 114.554 -0.047 0.000 2.758 32 T HA 0.413 4.765 4.350 0.005 0.000 0.285 32 T C -0.625 174.052 174.700 -0.038 0.000 0.981 32 T CA -0.588 61.487 62.100 -0.041 0.000 0.965 32 T CB 1.000 69.850 68.868 -0.030 0.000 0.927 32 T HN 0.535 nan 8.240 nan 0.000 0.448 33 Q N 1.584 121.361 119.800 -0.038 0.000 2.306 33 Q HA 0.418 4.761 4.340 0.005 0.000 0.265 33 Q C 0.920 176.905 176.000 -0.025 0.000 1.022 33 Q CA -0.474 55.310 55.803 -0.032 0.000 0.853 33 Q CB 1.964 30.681 28.738 -0.035 0.000 1.327 33 Q HN 0.848 nan 8.270 nan 0.000 0.449 34 T N -3.164 111.378 114.554 -0.020 0.000 3.023 34 T HA 0.146 4.499 4.350 0.005 0.000 0.253 34 T C 1.250 175.942 174.700 -0.014 0.000 1.038 34 T CA 0.455 62.545 62.100 -0.016 0.000 0.962 34 T CB 0.206 69.065 68.868 -0.014 0.000 1.018 34 T HN 0.618 nan 8.240 nan 0.000 0.521 35 G N 0.610 109.402 108.800 -0.014 0.000 2.813 35 G HA2 0.492 4.455 3.960 0.005 0.000 0.209 35 G HA3 0.492 4.455 3.960 0.005 0.000 0.209 35 G C 0.725 175.619 174.900 -0.009 0.000 1.150 35 G CA 0.186 45.280 45.100 -0.011 0.000 0.785 35 G HN 0.719 nan 8.290 nan 0.000 0.535 36 G N -0.331 108.463 108.800 -0.010 0.000 3.099 36 G HA2 0.394 4.357 3.960 0.005 0.000 0.151 36 G HA3 0.394 4.357 3.960 0.005 0.000 0.151 36 G C -0.605 174.291 174.900 -0.006 0.000 1.265 36 G CA -0.432 44.664 45.100 -0.006 0.000 0.981 36 G HN 0.171 nan 8.290 nan 0.000 0.601 37 K N 1.915 122.313 120.400 -0.003 0.000 2.451 37 K HA 0.172 4.495 4.320 0.005 0.000 0.280 37 K C -1.132 175.464 176.600 -0.007 0.000 1.020 37 K CA -0.294 55.991 56.287 -0.003 0.000 1.008 37 K CB 1.535 34.036 32.500 0.001 0.000 0.917 37 K HN 0.465 nan 8.250 nan 0.000 0.478 38 P HA -0.171 nan 4.420 nan 0.000 0.221 38 P C 0.441 177.735 177.300 -0.009 0.000 1.150 38 P CA 1.167 64.263 63.100 -0.008 0.000 0.800 38 P CB 0.185 31.882 31.700 -0.006 0.000 0.787 39 D N -0.222 120.174 120.400 -0.008 0.000 2.328 39 D HA -0.019 4.623 4.640 0.005 0.000 0.226 39 D C 0.206 176.498 176.300 -0.013 0.000 1.066 39 D CA 0.355 54.350 54.000 -0.009 0.000 0.861 39 D CB -0.918 39.879 40.800 -0.006 0.000 0.912 39 D HN 0.178 nan 8.370 nan 0.000 0.521 40 T N -1.923 112.622 114.554 -0.015 0.000 3.317 40 T HA 0.328 4.681 4.350 0.005 0.000 0.361 40 T C -2.257 172.425 174.700 -0.029 0.000 1.499 40 T CA -1.265 60.822 62.100 -0.023 0.000 1.529 40 T CB 1.832 70.690 68.868 -0.016 0.000 0.997 40 T HN -0.205 nan 8.240 nan 0.000 0.624 41 P HA 0.198 nan 4.420 nan 0.000 0.249 41 P C 0.259 177.527 177.300 -0.054 0.000 1.229 41 P CA 0.173 63.252 63.100 -0.036 0.000 0.788 41 P CB 0.439 32.122 31.700 -0.030 0.000 1.072 42 S N -1.928 113.728 115.700 -0.073 0.000 2.596 42 S HA 0.299 4.771 4.470 0.005 0.000 0.270 42 S C 0.936 175.432 174.600 -0.174 0.000 1.155 42 S CA -0.534 57.595 58.200 -0.118 0.000 0.827 42 S CB 0.477 63.616 63.200 -0.102 0.000 1.130 42 S HN 0.006 nan 8.310 nan 0.000 0.467 43 C N 1.644 120.748 119.300 -0.326 0.000 2.432 43 C HA 0.016 4.479 4.460 0.005 0.000 0.282 43 C C 2.811 177.572 174.990 -0.381 0.000 1.388 43 C CA 1.325 60.059 59.018 -0.473 0.000 1.777 43 C CB -1.872 25.135 27.740 -1.222 0.000 1.882 43 C HN 0.991 nan 8.230 nan 0.000 0.520 44 T N -1.857 112.520 114.554 -0.295 0.000 3.035 44 T HA -0.113 4.240 4.350 0.005 0.000 0.268 44 T C 1.424 176.110 174.700 -0.023 0.000 1.109 44 T CA 1.802 63.872 62.100 -0.049 0.000 1.119 44 T CB -0.680 68.202 68.868 0.024 0.000 0.900 44 T HN 0.481 nan 8.240 nan 0.000 0.503 45 T N 1.261 115.775 114.554 -0.066 0.000 2.665 45 T HA -0.142 4.211 4.350 0.005 0.000 0.268 45 T C 1.990 176.648 174.700 -0.070 0.000 1.035 45 T CA 1.806 63.873 62.100 -0.055 0.000 1.151 45 T CB -0.666 68.167 68.868 -0.059 0.000 0.862 45 T HN 0.608 nan 8.240 nan 0.000 0.438 46 C N -0.500 118.721 119.300 -0.133 0.000 2.791 46 C HA 0.222 4.685 4.460 0.005 0.000 0.288 46 C C 2.212 177.061 174.990 -0.236 0.000 1.271 46 C CA -0.515 58.370 59.018 -0.222 0.000 1.726 46 C CB -0.626 26.898 27.740 -0.360 0.000 2.145 46 C HN 0.591 nan 8.230 nan 0.000 0.572 47 H N 0.744 119.855 119.070 0.068 0.000 2.592 47 H HA 0.295 4.853 4.556 0.004 0.000 0.265 47 H C 1.532 176.963 175.328 0.171 0.000 0.955 47 H CA 1.248 57.388 56.048 0.153 0.000 1.175 47 H CB 0.075 30.053 29.762 0.360 0.000 1.433 47 H HN 0.537 nan 8.280 nan 0.000 0.537 48 G N 0.156 109.091 108.800 0.225 0.000 2.829 48 G HA2 -0.161 3.802 3.960 0.005 0.000 0.628 48 G HA3 -0.161 3.802 3.960 0.005 0.000 0.628 48 G C 0.792 175.875 174.900 0.305 0.000 1.412 48 G CA 0.100 45.316 45.100 0.195 0.000 0.864 48 G HN 0.455 nan 8.290 nan 0.000 0.544 49 A N -0.756 122.208 122.820 0.239 0.000 2.095 49 A HA 0.439 4.762 4.320 0.005 0.000 0.212 49 A C 1.054 178.805 177.584 0.279 0.000 1.162 49 A CA 1.760 53.971 52.037 0.291 0.000 0.753 49 A CB 0.124 19.237 19.000 0.189 0.000 0.840 49 A HN 0.994 nan 8.150 nan 0.000 0.468 50 D N 0.423 120.934 120.400 0.186 0.000 2.412 50 D HA 0.295 4.938 4.640 0.005 0.000 0.224 50 D C 0.879 177.227 176.300 0.080 0.000 1.093 50 D CA -0.025 54.047 54.000 0.119 0.000 0.850 50 D CB 1.412 42.258 40.800 0.077 0.000 1.046 50 D HN 0.132 nan 8.370 nan 0.000 0.507 51 V N 1.945 121.862 119.914 0.004 0.000 3.646 51 V HA 0.071 4.194 4.120 0.005 0.000 0.277 51 V C 1.481 177.519 176.094 -0.093 0.000 1.274 51 V CA 1.046 63.311 62.300 -0.057 0.000 1.164 51 V CB -0.934 30.748 31.823 -0.236 0.000 0.926 51 V HN 0.613 nan 8.190 nan 0.000 0.442 52 T N -2.210 112.299 114.554 -0.075 0.000 3.100 52 T HA 0.249 4.601 4.350 0.005 0.000 0.253 52 T C 0.881 175.561 174.700 -0.034 0.000 1.118 52 T CA -0.039 62.020 62.100 -0.069 0.000 1.058 52 T CB -0.057 68.772 68.868 -0.065 0.000 0.953 52 T HN 0.574 nan 8.240 nan 0.000 0.515 53 R N 0.677 121.173 120.500 -0.006 0.000 2.643 53 R HA 0.756 5.099 4.340 0.005 0.000 0.272 53 R C 0.052 176.365 176.300 0.020 0.000 0.995 53 R CA -0.742 55.363 56.100 0.008 0.000 1.032 53 R CB 1.196 31.511 30.300 0.024 0.000 1.126 53 R HN 0.294 nan 8.270 nan 0.000 0.505 54 A N 0.780 123.609 122.820 0.015 0.000 2.425 54 A HA 0.452 4.774 4.320 0.005 0.000 0.242 54 A C 0.420 178.028 177.584 0.040 0.000 1.077 54 A CA 0.322 52.371 52.037 0.020 0.000 0.781 54 A CB 0.290 19.292 19.000 0.003 0.000 1.020 54 A HN 0.797 nan 8.150 nan 0.000 0.494 55 G N -0.357 108.470 108.800 0.046 0.000 2.990 55 G HA2 0.629 4.592 3.960 0.005 0.000 0.208 55 G HA3 0.629 4.592 3.960 0.005 0.000 0.208 55 G C -0.768 174.122 174.900 -0.017 0.000 1.334 55 G CA 0.035 45.155 45.100 0.033 0.000 1.024 55 G HN 1.181 nan 8.290 nan 0.000 0.574 56 Q N -0.712 119.056 119.800 -0.054 0.000 2.479 56 Q HA 0.385 4.728 4.340 0.005 0.000 0.276 56 Q C -0.574 175.378 176.000 -0.079 0.000 0.989 56 Q CA -0.705 55.065 55.803 -0.055 0.000 0.864 56 Q CB 0.498 29.219 28.738 -0.028 0.000 1.444 56 Q HN 0.784 nan 8.270 nan 0.000 0.388 57 T N -1.561 112.955 114.554 -0.064 0.000 2.729 57 T HA 0.538 4.891 4.350 0.005 0.000 0.298 57 T C 1.600 176.279 174.700 -0.036 0.000 1.013 57 T CA 0.612 62.678 62.100 -0.056 0.000 0.957 57 T CB 0.455 69.303 68.868 -0.033 0.000 1.130 57 T HN 0.919 nan 8.240 nan 0.000 0.526 58 R N 0.025 120.511 120.500 -0.024 0.000 2.127 58 R HA -0.051 4.292 4.340 0.005 0.000 0.238 58 R C 2.576 178.871 176.300 -0.009 0.000 1.134 58 R CA 2.391 58.483 56.100 -0.014 0.000 0.975 58 R CB -2.182 28.114 30.300 -0.005 0.000 0.865 58 R HN 0.994 nan 8.270 nan 0.000 0.447 59 T N -4.694 109.856 114.554 -0.006 0.000 3.107 59 T HA 0.392 4.745 4.350 0.005 0.000 0.249 59 T C 1.580 176.277 174.700 -0.006 0.000 1.096 59 T CA 1.018 63.116 62.100 -0.003 0.000 1.012 59 T CB 0.409 69.278 68.868 0.001 0.000 0.977 59 T HN 1.484 nan 8.240 nan 0.000 0.527 60 G N 0.137 108.930 108.800 -0.011 0.000 2.179 60 G HA2 0.037 4.000 3.960 0.005 0.000 0.220 60 G HA3 0.037 4.000 3.960 0.005 0.000 0.220 60 G C 0.216 175.109 174.900 -0.012 0.000 0.990 60 G CA 0.087 45.180 45.100 -0.011 0.000 0.646 60 G HN 1.023 nan 8.290 nan 0.000 0.517 61 K N 0.920 121.312 120.400 -0.013 0.000 2.298 61 K HA 0.691 5.014 4.320 0.005 0.000 0.280 61 K C 0.453 177.039 176.600 -0.023 0.000 1.032 61 K CA 0.510 56.788 56.287 -0.014 0.000 0.958 61 K CB 0.469 32.964 32.500 -0.008 0.000 0.978 61 K HN 0.936 nan 8.250 nan 0.000 0.472 62 E N 1.467 121.655 120.200 -0.020 0.000 2.442 62 E HA 0.189 4.542 4.350 0.005 0.000 0.262 62 E C -0.757 175.822 176.600 -0.035 0.000 1.004 62 E CA 0.028 56.414 56.400 -0.023 0.000 0.928 62 E CB 0.202 29.891 29.700 -0.018 0.000 0.937 62 E HN 0.533 nan 8.360 nan 0.000 0.446 63 I N 3.880 124.428 120.570 -0.036 0.000 2.418 63 I HA 0.342 4.515 4.170 0.005 0.000 0.287 63 I C 0.230 176.337 176.117 -0.017 0.000 1.008 63 I CA -0.991 60.282 61.300 -0.045 0.000 1.104 63 I CB 1.601 39.560 38.000 -0.068 0.000 1.264 63 I HN 0.642 nan 8.210 nan 0.000 0.438 64 A N 8.119 130.919 122.820 -0.033 0.000 2.492 64 A HA 0.353 4.676 4.320 0.005 0.000 0.236 64 A C -2.315 175.256 177.584 -0.022 0.000 1.078 64 A CA -0.706 51.310 52.037 -0.035 0.000 0.773 64 A CB -0.644 18.320 19.000 -0.059 0.000 1.023 64 A HN 0.431 nan 8.150 nan 0.000 0.504 65 P HA 0.052 nan 4.420 nan 0.000 0.266 65 P C 0.541 177.788 177.300 -0.088 0.000 1.193 65 P CA 0.114 63.192 63.100 -0.037 0.000 0.770 65 P CB 0.365 32.031 31.700 -0.057 0.000 0.836 66 L N 1.089 122.253 121.223 -0.097 0.000 2.341 66 L HA 0.072 4.415 4.340 0.005 0.000 0.214 66 L C 1.167 177.923 176.870 -0.191 0.000 1.115 66 L CA 0.290 55.034 54.840 -0.160 0.000 0.820 66 L CB -0.321 41.639 42.059 -0.165 0.000 0.944 66 L HN 0.383 nan 8.230 nan 0.000 0.452 67 A N 0.429 123.140 122.820 -0.183 0.000 2.454 67 A HA 0.226 4.549 4.320 0.005 0.000 0.260 67 A C -1.647 175.826 177.584 -0.184 0.000 1.106 67 A CA -1.050 50.878 52.037 -0.183 0.000 0.780 67 A CB 0.021 18.906 19.000 -0.193 0.000 1.044 67 A HN -0.011 nan 8.150 nan 0.000 0.498 68 P HA -0.158 nan 4.420 nan 0.000 0.222 68 P C 1.627 178.858 177.300 -0.115 0.000 1.147 68 P CA 1.769 64.771 63.100 -0.163 0.000 0.790 68 P CB 0.083 31.729 31.700 -0.091 0.000 0.780 69 S N -0.896 114.743 115.700 -0.102 0.000 2.423 69 S HA -0.056 4.417 4.470 0.005 0.000 0.231 69 S C 1.949 176.500 174.600 -0.081 0.000 1.014 69 S CA 1.119 59.269 58.200 -0.083 0.000 0.965 69 S CB -1.070 62.082 63.200 -0.080 0.000 0.785 69 S HN 0.129 nan 8.310 nan 0.000 0.495 70 A N 0.865 123.629 122.820 -0.094 0.000 1.956 70 A HA 0.348 4.670 4.320 0.005 0.000 0.212 70 A C 1.123 178.653 177.584 -0.090 0.000 1.188 70 A CA 0.764 52.751 52.037 -0.083 0.000 0.675 70 A CB -0.012 18.938 19.000 -0.083 0.000 0.845 70 A HN 0.460 nan 8.150 nan 0.000 0.455 71 T N 0.894 115.376 114.554 -0.121 0.000 3.068 71 T HA 0.387 4.740 4.350 0.005 0.000 0.364 71 T C -2.476 172.132 174.700 -0.154 0.000 1.161 71 T CA -0.869 61.152 62.100 -0.131 0.000 1.155 71 T CB 1.648 70.419 68.868 -0.161 0.000 1.060 71 T HN -0.004 nan 8.240 nan 0.000 0.513 72 P HA -0.100 nan 4.420 nan 0.000 0.221 72 P C 1.117 178.350 177.300 -0.111 0.000 1.145 72 P CA 0.911 63.951 63.100 -0.101 0.000 0.795 72 P CB 0.127 31.787 31.700 -0.067 0.000 0.775 73 D N -2.373 117.954 120.400 -0.122 0.000 2.342 73 D HA -0.013 4.630 4.640 0.005 0.000 0.221 73 D C 0.461 176.652 176.300 -0.182 0.000 1.101 73 D CA -0.044 53.889 54.000 -0.111 0.000 0.837 73 D CB -0.342 40.415 40.800 -0.072 0.000 0.938 73 D HN -0.051 nan 8.370 nan 0.000 0.508 74 R N 0.498 120.801 120.500 -0.328 0.000 2.679 74 R HA 0.045 4.388 4.340 0.005 0.000 0.268 74 R C 0.230 176.185 176.300 -0.575 0.000 1.044 74 R CA -0.145 55.557 56.100 -0.664 0.000 1.105 74 R CB -0.285 29.320 30.300 -1.158 0.000 0.989 74 R HN 0.149 nan 8.270 nan 0.000 0.447 75 F N -0.902 119.053 119.950 0.008 0.000 3.074 75 F HA -0.237 4.292 4.527 0.003 0.000 0.287 75 F C 1.209 177.025 175.800 0.026 0.000 0.932 75 F CA 1.220 59.238 58.000 0.030 0.000 0.995 75 F CB -2.788 36.226 39.000 0.024 0.000 0.966 75 F HN 0.623 nan 8.300 nan 0.000 0.721 76 T N -5.039 109.577 114.554 0.103 0.000 3.040 76 T HA 0.205 4.558 4.350 0.005 0.000 0.266 76 T C 0.093 174.835 174.700 0.070 0.000 1.005 76 T CA 0.346 62.487 62.100 0.068 0.000 0.906 76 T CB 0.853 69.733 68.868 0.020 0.000 1.082 76 T HN 0.307 nan 8.240 nan 0.000 0.531 77 D N 1.763 122.220 120.400 0.095 0.000 2.471 77 D HA 0.315 4.958 4.640 0.005 0.000 0.245 77 D C 1.231 177.597 176.300 0.110 0.000 1.116 77 D CA -0.174 53.879 54.000 0.089 0.000 0.853 77 D CB 2.281 43.134 40.800 0.089 0.000 1.123 77 D HN 0.172 nan 8.370 nan 0.000 0.540 78 S N 2.746 118.494 115.700 0.080 0.000 2.383 78 S HA -0.132 4.341 4.470 0.005 0.000 0.227 78 S C 1.926 176.582 174.600 0.093 0.000 1.026 78 S CA 0.905 59.151 58.200 0.078 0.000 0.981 78 S CB -0.092 63.125 63.200 0.029 0.000 0.818 78 S HN 0.438 nan 8.310 nan 0.000 0.472 79 A N 2.022 124.888 122.820 0.077 0.000 1.968 79 A HA 0.119 4.442 4.320 0.005 0.000 0.217 79 A C 2.282 179.921 177.584 0.093 0.000 1.169 79 A CA 1.121 53.199 52.037 0.068 0.000 0.638 79 A CB -0.616 18.410 19.000 0.042 0.000 0.812 79 A HN 0.534 nan 8.150 nan 0.000 0.446 80 R N -0.290 120.291 120.500 0.136 0.000 2.092 80 R HA -0.080 4.263 4.340 0.005 0.000 0.231 80 R C 1.834 178.321 176.300 0.312 0.000 1.119 80 R CA 1.645 57.878 56.100 0.221 0.000 0.970 80 R CB -0.339 30.105 30.300 0.240 0.000 0.864 80 R HN 0.286 nan 8.270 nan 0.000 0.440 81 V N 1.313 121.391 119.914 0.274 0.000 2.295 81 V HA -0.203 3.920 4.120 0.005 0.000 0.246 81 V C 2.264 178.515 176.094 0.262 0.000 1.049 81 V CA 1.810 64.296 62.300 0.310 0.000 1.024 81 V CB -0.398 31.604 31.823 0.298 0.000 0.648 81 V HN 0.356 nan 8.190 nan 0.000 0.447 82 E N 0.030 120.349 120.200 0.198 0.000 2.106 82 E HA -0.209 4.144 4.350 0.005 0.000 0.192 82 E C 2.217 178.862 176.600 0.076 0.000 0.984 82 E CA 1.017 57.506 56.400 0.147 0.000 0.806 82 E CB -0.228 29.547 29.700 0.126 0.000 0.750 82 E HN 0.547 nan 8.360 nan 0.000 0.458 83 K N -0.043 120.367 120.400 0.017 0.000 2.001 83 K HA -0.193 4.130 4.320 0.005 0.000 0.214 83 K C 2.037 178.527 176.600 -0.184 0.000 1.050 83 K CA 1.731 57.928 56.287 -0.150 0.000 0.934 83 K CB -0.250 32.080 32.500 -0.285 0.000 0.718 83 K HN 0.122 nan 8.250 nan 0.000 0.443 84 W N 0.950 122.302 121.300 0.088 0.000 2.418 84 W HA -0.033 4.627 4.660 0.001 0.000 0.292 84 W C 2.002 178.578 176.519 0.095 0.000 1.213 84 W CA 0.288 57.694 57.345 0.101 0.000 1.283 84 W CB -0.110 29.431 29.460 0.134 0.000 1.119 84 W HN 0.075 nan 8.180 nan 0.000 0.542 85 L N -0.325 121.066 121.223 0.279 0.000 2.093 85 L HA -0.074 4.268 4.340 0.005 0.000 0.208 85 L C 2.629 179.561 176.870 0.103 0.000 1.085 85 L CA 1.391 56.332 54.840 0.168 0.000 0.755 85 L CB -1.299 40.815 42.059 0.093 0.000 0.904 85 L HN 0.123 nan 8.230 nan 0.000 0.435 86 G N -0.300 108.541 108.800 0.067 0.000 2.404 86 G HA2 -0.199 3.763 3.960 0.005 0.000 0.215 86 G HA3 -0.199 3.763 3.960 0.005 0.000 0.215 86 G C 1.723 176.638 174.900 0.025 0.000 1.174 86 G CA 0.287 45.402 45.100 0.025 0.000 0.780 86 G HN 0.230 nan 8.290 nan 0.000 0.537 87 R N 0.258 120.767 120.500 0.015 0.000 2.083 87 R HA -0.059 4.284 4.340 0.005 0.000 0.237 87 R C 2.404 178.761 176.300 0.096 0.000 1.137 87 R CA 1.474 57.590 56.100 0.027 0.000 0.951 87 R CB -0.274 30.012 30.300 -0.023 0.000 0.851 87 R HN 0.262 nan 8.270 nan 0.000 0.434 88 N N 0.151 118.954 118.700 0.172 0.000 2.300 88 N HA -0.087 4.656 4.740 0.005 0.000 0.179 88 N C 1.796 177.363 175.510 0.095 0.000 1.016 88 N CA 0.969 54.122 53.050 0.171 0.000 0.876 88 N CB -0.346 38.311 38.487 0.283 0.000 0.979 88 N HN 0.234 nan 8.380 nan 0.000 0.432 89 c N 0.855 119.500 118.600 0.075 0.000 2.440 89 c HA 0.008 4.581 4.570 0.005 0.000 0.278 89 c C 2.452 176.556 174.090 0.022 0.000 1.295 89 c CA 0.264 56.614 56.329 0.036 0.000 1.738 89 c CB -1.353 41.171 42.510 0.022 0.000 1.987 89 c HN 0.498 nan 8.230 nan 0.000 0.492 90 N N 1.142 119.857 118.700 0.025 0.000 2.142 90 N HA -0.112 4.631 4.740 0.005 0.000 0.186 90 N C 1.874 177.393 175.510 0.014 0.000 1.023 90 N CA 1.759 54.817 53.050 0.014 0.000 0.852 90 N CB -0.133 38.360 38.487 0.010 0.000 0.998 90 N HN 0.426 nan 8.380 nan 0.000 0.424 91 S N -0.204 115.511 115.700 0.025 0.000 2.356 91 S HA -0.076 4.397 4.470 0.005 0.000 0.223 91 S C 2.088 176.692 174.600 0.007 0.000 1.032 91 S CA 0.934 59.146 58.200 0.021 0.000 1.005 91 S CB -0.316 62.905 63.200 0.035 0.000 0.867 91 S HN 0.086 nan 8.310 nan 0.000 0.449 92 V N 1.563 121.480 119.914 0.005 0.000 2.331 92 V HA 0.070 4.193 4.120 0.005 0.000 0.242 92 V C 2.010 178.093 176.094 -0.017 0.000 1.034 92 V CA 1.245 63.536 62.300 -0.015 0.000 1.027 92 V CB -0.513 31.290 31.823 -0.033 0.000 0.667 92 V HN 0.408 nan 8.190 nan 0.000 0.457 93 I N 0.194 120.757 120.570 -0.012 0.000 2.852 93 I HA 0.239 4.412 4.170 0.005 0.000 0.264 93 I C 1.792 177.903 176.117 -0.010 0.000 1.179 93 I CA 1.085 62.377 61.300 -0.014 0.000 1.480 93 I CB -0.069 37.922 38.000 -0.015 0.000 1.111 93 I HN 0.518 nan 8.210 nan 0.000 0.441 94 G N 2.212 111.009 108.800 -0.005 0.000 2.159 94 G HA2 -0.224 3.739 3.960 0.005 0.000 0.227 94 G HA3 -0.224 3.739 3.960 0.005 0.000 0.227 94 G C 0.289 175.187 174.900 -0.004 0.000 0.986 94 G CA 0.163 45.261 45.100 -0.004 0.000 0.651 94 G HN 0.538 nan 8.290 nan 0.000 0.523 95 R N -1.165 119.333 120.500 -0.003 0.000 2.728 95 R HA 0.589 4.932 4.340 0.005 0.000 0.274 95 R C -1.739 174.560 176.300 -0.002 0.000 1.030 95 R CA -1.074 55.024 56.100 -0.003 0.000 0.876 95 R CB 0.222 30.519 30.300 -0.005 0.000 1.259 95 R HN -0.051 nan 8.270 nan 0.000 0.468 96 D N 0.413 120.812 120.400 -0.002 0.000 2.423 96 D HA 0.156 4.799 4.640 0.005 0.000 0.238 96 D C -0.125 176.168 176.300 -0.011 0.000 1.142 96 D CA -0.075 53.923 54.000 -0.003 0.000 0.884 96 D CB 0.623 41.422 40.800 -0.002 0.000 1.199 96 D HN 0.392 nan 8.370 nan 0.000 0.438 97 c N 1.463 120.051 118.600 -0.020 0.000 2.652 97 c HA 0.325 4.898 4.570 0.005 0.000 0.412 97 c C 1.250 175.310 174.090 -0.049 0.000 1.294 97 c CA -0.536 55.770 56.329 -0.038 0.000 2.127 97 c CB -0.079 42.398 42.510 -0.056 0.000 2.691 97 c HN 0.681 nan 8.230 nan 0.000 0.615 98 T N 1.121 115.647 114.554 -0.046 0.000 2.828 98 T HA 0.200 4.553 4.350 0.005 0.000 0.290 98 T C -1.593 173.064 174.700 -0.073 0.000 1.019 98 T CA -1.028 61.049 62.100 -0.039 0.000 1.031 98 T CB 0.612 69.466 68.868 -0.024 0.000 1.001 98 T HN 0.506 nan 8.240 nan 0.000 0.531 99 P HA -0.009 nan 4.420 nan 0.000 0.216 99 P C 1.791 179.062 177.300 -0.048 0.000 1.150 99 P CA 1.431 64.512 63.100 -0.031 0.000 0.837 99 P CB -0.572 31.177 31.700 0.082 0.000 0.786 100 G N 0.228 109.015 108.800 -0.022 0.000 2.418 100 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 100 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 100 G C 1.530 176.405 174.900 -0.042 0.000 1.158 100 G CA 0.563 45.655 45.100 -0.015 0.000 0.771 100 G HN 0.276 nan 8.290 nan 0.000 0.545 101 E N 0.344 120.507 120.200 -0.061 0.000 2.072 101 E HA -0.077 4.276 4.350 0.005 0.000 0.191 101 E C 2.552 179.085 176.600 -0.113 0.000 0.985 101 E CA 0.917 57.278 56.400 -0.065 0.000 0.801 101 E CB -0.041 29.625 29.700 -0.057 0.000 0.750 101 E HN 0.374 nan 8.360 nan 0.000 0.452 102 K N 0.576 120.839 120.400 -0.228 0.000 2.057 102 K HA -0.104 4.219 4.320 0.005 0.000 0.207 102 K C 2.223 178.649 176.600 -0.291 0.000 1.049 102 K CA 1.047 57.088 56.287 -0.409 0.000 0.931 102 K CB -0.146 31.772 32.500 -0.970 0.000 0.714 102 K HN 0.042 nan 8.250 nan 0.000 0.440 103 A N 2.184 124.910 122.820 -0.157 0.000 1.865 103 A HA -0.239 4.084 4.320 0.005 0.000 0.217 103 A C 1.660 179.246 177.584 0.003 0.000 1.191 103 A CA 2.118 54.166 52.037 0.020 0.000 0.623 103 A CB -0.567 18.474 19.000 0.068 0.000 0.826 103 A HN 0.183 nan 8.150 nan 0.000 0.444 104 D N -0.015 120.380 120.400 -0.009 0.000 2.097 104 D HA -0.117 4.526 4.640 0.005 0.000 0.195 104 D C 1.973 178.298 176.300 0.042 0.000 0.989 104 D CA 1.149 55.158 54.000 0.014 0.000 0.827 104 D CB -0.428 40.371 40.800 -0.001 0.000 0.966 104 D HN 0.448 nan 8.370 nan 0.000 0.456 105 L N 0.176 121.413 121.223 0.022 0.000 1.989 105 L HA -0.157 4.186 4.340 0.005 0.000 0.211 105 L C 2.604 179.480 176.870 0.010 0.000 1.071 105 L CA 0.880 55.762 54.840 0.070 0.000 0.749 105 L CB -0.424 41.670 42.059 0.058 0.000 0.890 105 L HN 0.045 nan 8.230 nan 0.000 0.431 106 L N -0.663 120.495 121.223 -0.109 0.000 2.131 106 L HA -0.185 4.158 4.340 0.005 0.000 0.210 106 L C 2.829 179.618 176.870 -0.135 0.000 1.092 106 L CA 0.952 55.639 54.840 -0.255 0.000 0.759 106 L CB -0.698 41.209 42.059 -0.254 0.000 0.903 106 L HN 0.276 nan 8.230 nan 0.000 0.435 107 A N -0.600 122.209 122.820 -0.017 0.000 1.902 107 A HA -0.269 4.054 4.320 0.005 0.000 0.217 107 A C 1.987 179.603 177.584 0.054 0.000 1.181 107 A CA 1.538 53.588 52.037 0.022 0.000 0.623 107 A CB -0.887 18.144 19.000 0.052 0.000 0.818 107 A HN 0.611 nan 8.150 nan 0.000 0.443 108 W N 0.532 121.777 121.300 -0.091 0.000 2.379 108 W HA -0.067 4.596 4.660 0.005 0.000 0.307 108 W C 1.789 178.236 176.519 -0.121 0.000 1.200 108 W CA 1.726 59.014 57.345 -0.095 0.000 1.297 108 W CB -0.441 28.960 29.460 -0.099 0.000 1.140 108 W HN 0.233 nan 8.180 nan 0.000 0.507 109 L N 0.608 121.670 121.223 -0.269 0.000 2.056 109 L HA -0.135 4.208 4.340 0.005 0.000 0.207 109 L C 2.606 179.338 176.870 -0.230 0.000 1.078 109 L CA 1.448 56.017 54.840 -0.451 0.000 0.749 109 L CB -1.350 40.560 42.059 -0.248 0.000 0.901 109 L HN 0.061 nan 8.230 nan 0.000 0.433 110 A N -0.332 122.426 122.820 -0.104 0.000 2.172 110 A HA 0.075 4.398 4.320 0.005 0.000 0.216 110 A C 2.197 179.748 177.584 -0.055 0.000 1.154 110 A CA 1.299 53.357 52.037 0.035 0.000 0.701 110 A CB -0.446 18.583 19.000 0.048 0.000 0.789 110 A HN 0.387 nan 8.150 nan 0.000 0.465 111 A N -1.262 121.467 122.820 -0.151 0.000 2.308 111 A HA 0.276 4.599 4.320 0.005 0.000 0.217 111 A C 1.036 178.498 177.584 -0.203 0.000 1.216 111 A CA -0.125 51.828 52.037 -0.139 0.000 0.864 111 A CB 0.030 18.966 19.000 -0.106 0.000 0.902 111 A HN 0.457 nan 8.150 nan 0.000 0.499 112 Q N 0.000 119.613 119.800 -0.312 0.000 2.315 112 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 112 Q CA 0.000 55.613 55.803 -0.317 0.000 1.022 112 Q CB 0.000 28.436 28.738 -0.504 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481