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 1dw1_1_A 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 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N -1.331 119.081 120.400 0.020 0.000 2.339 2 D HA 0.379 5.019 4.640 0.000 0.000 0.217 2 D C 0.786 177.094 176.300 0.014 0.000 1.050 2 D CA 0.802 54.812 54.000 0.015 0.000 0.856 2 D CB 0.994 41.804 40.800 0.017 0.000 0.922 2 D HN 0.464 nan 8.370 nan 0.000 0.518 3 T N -1.196 113.370 114.554 0.020 0.000 2.762 3 T HA 0.496 4.846 4.350 0.000 0.000 0.301 3 T C -1.448 173.268 174.700 0.027 0.000 1.299 3 T CA -0.578 61.532 62.100 0.018 0.000 1.005 3 T CB 1.362 70.239 68.868 0.015 0.000 1.377 3 T HN 0.121 nan 8.240 nan 0.000 0.504 4 S N 1.303 117.018 115.700 0.024 0.000 2.681 4 S HA 0.628 5.098 4.470 0.000 0.000 0.299 4 S C -2.138 172.495 174.600 0.055 0.000 1.113 4 S CA -1.272 56.949 58.200 0.035 0.000 1.013 4 S CB 1.463 64.676 63.200 0.021 0.000 1.076 4 S HN 0.480 nan 8.310 nan 0.000 0.534 5 P HA -0.012 nan 4.420 nan 0.000 0.216 5 P C 1.524 178.853 177.300 0.048 0.000 1.150 5 P CA 1.893 65.054 63.100 0.102 0.000 0.837 5 P CB -0.206 31.575 31.700 0.134 0.000 0.786 6 A N -0.421 122.418 122.820 0.031 0.000 1.933 6 A HA -0.247 4.073 4.320 0.000 0.000 0.218 6 A C 2.262 179.847 177.584 0.002 0.000 1.175 6 A CA 1.493 53.539 52.037 0.015 0.000 0.628 6 A CB -1.254 17.753 19.000 0.011 0.000 0.814 6 A HN 0.183 nan 8.150 nan 0.000 0.444 7 Q N -0.517 119.281 119.800 -0.003 0.000 2.079 7 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 7 Q C 2.111 178.074 176.000 -0.062 0.000 0.974 7 Q CA 1.264 57.052 55.803 -0.026 0.000 0.840 7 Q CB -0.287 28.438 28.738 -0.022 0.000 0.898 7 Q HN 0.675 nan 8.270 nan 0.000 0.430 8 L N 0.276 121.469 121.223 -0.051 0.000 2.012 8 L HA -0.230 4.110 4.340 0.000 0.000 0.210 8 L C 2.341 179.132 176.870 -0.132 0.000 1.073 8 L CA 1.177 55.942 54.840 -0.125 0.000 0.748 8 L CB -0.429 41.630 42.059 0.001 0.000 0.891 8 L HN 0.282 nan 8.230 nan 0.000 0.431 9 I N -0.244 120.338 120.570 0.019 0.000 2.226 9 I HA -0.277 3.893 4.170 0.000 0.000 0.245 9 I C 2.804 178.952 176.117 0.051 0.000 1.100 9 I CA 1.106 62.465 61.300 0.097 0.000 1.374 9 I CB -0.469 37.566 38.000 0.059 0.000 1.057 9 I HN 0.205 nan 8.210 nan 0.000 0.413 10 A N 1.020 123.839 122.820 -0.001 0.000 1.908 10 A HA -0.165 4.155 4.320 0.000 0.000 0.218 10 A C 2.442 180.007 177.584 -0.031 0.000 1.181 10 A CA 2.031 54.063 52.037 -0.008 0.000 0.627 10 A CB -1.462 17.530 19.000 -0.014 0.000 0.818 10 A HN 0.472 nan 8.150 nan 0.000 0.445 11 G N -1.615 107.120 108.800 -0.107 0.000 2.421 11 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 11 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 11 G C 1.516 176.346 174.900 -0.117 0.000 1.171 11 G CA 1.161 46.161 45.100 -0.166 0.000 0.775 11 G HN 0.627 nan 8.290 nan 0.000 0.543 12 Y N 0.766 121.069 120.300 0.004 0.000 2.242 12 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 12 Y C 2.979 178.881 175.900 0.003 0.000 1.137 12 Y CA 1.181 59.283 58.100 0.004 0.000 1.181 12 Y CB 0.043 38.503 38.460 -0.000 0.000 0.989 12 Y HN 0.258 nan 8.280 nan 0.000 0.527 13 E N 0.129 120.418 120.200 0.148 0.000 2.077 13 E HA -0.223 4.127 4.350 0.000 0.000 0.193 13 E C 2.387 179.023 176.600 0.059 0.000 0.989 13 E CA 0.876 57.327 56.400 0.085 0.000 0.800 13 E CB -0.225 29.509 29.700 0.056 0.000 0.746 13 E HN 0.477 nan 8.360 nan 0.000 0.452 14 A N 1.348 124.194 122.820 0.042 0.000 1.930 14 A HA -0.081 4.239 4.320 0.000 0.000 0.217 14 A C 2.350 179.956 177.584 0.036 0.000 1.175 14 A CA 1.587 53.640 52.037 0.027 0.000 0.627 14 A CB -0.486 18.518 19.000 0.007 0.000 0.815 14 A HN 0.290 nan 8.150 nan 0.000 0.443 15 A N -0.363 122.490 122.820 0.056 0.000 1.929 15 A HA 0.271 4.591 4.320 0.000 0.000 0.216 15 A C 2.396 180.018 177.584 0.062 0.000 1.176 15 A CA 1.753 53.829 52.037 0.065 0.000 0.628 15 A CB -0.761 18.302 19.000 0.106 0.000 0.816 15 A HN 0.989 nan 8.150 nan 0.000 0.444 16 A N -1.804 121.058 122.820 0.070 0.000 2.067 16 A HA 0.385 4.705 4.320 0.000 0.000 0.217 16 A C 1.881 179.486 177.584 0.035 0.000 1.156 16 A CA 1.369 53.435 52.037 0.049 0.000 0.683 16 A CB -0.847 18.183 19.000 0.050 0.000 0.808 16 A HN 1.906 nan 8.150 nan 0.000 0.455 17 G N -2.363 106.457 108.800 0.033 0.000 2.149 17 G HA2 0.264 4.224 3.960 0.000 0.000 0.235 17 G HA3 0.264 4.224 3.960 0.000 0.000 0.235 17 G C 0.137 175.049 174.900 0.021 0.000 1.018 17 G CA 0.508 45.622 45.100 0.023 0.000 0.728 17 G HN 1.940 nan 8.290 nan 0.000 0.508 18 A N -0.945 121.891 122.820 0.025 0.000 2.594 18 A HA 0.851 5.171 4.320 0.000 0.000 0.296 18 A C -2.936 174.663 177.584 0.026 0.000 1.056 18 A CA -0.747 51.302 52.037 0.022 0.000 0.693 18 A CB 1.407 20.417 19.000 0.017 0.000 1.278 18 A HN 0.233 nan 8.150 nan 0.000 0.408 19 P HA 0.467 nan 4.420 nan 0.000 0.272 19 P C 0.105 177.421 177.300 0.027 0.000 1.223 19 P CA 0.094 63.209 63.100 0.025 0.000 0.784 19 P CB 0.743 32.455 31.700 0.020 0.000 0.923 20 A N 1.474 124.313 122.820 0.032 0.000 2.425 20 A HA 0.272 4.592 4.320 0.000 0.000 0.242 20 A C 0.114 177.714 177.584 0.027 0.000 1.077 20 A CA 0.181 52.237 52.037 0.031 0.000 0.781 20 A CB -0.247 18.775 19.000 0.036 0.000 1.020 20 A HN 0.538 nan 8.150 nan 0.000 0.494 21 D N 1.241 121.655 120.400 0.025 0.000 2.440 21 D HA 0.500 5.140 4.640 0.000 0.000 0.252 21 D C 0.736 177.056 176.300 0.034 0.000 1.180 21 D CA 0.201 54.215 54.000 0.023 0.000 0.894 21 D CB 1.371 42.176 40.800 0.009 0.000 1.111 21 D HN 0.432 nan 8.370 nan 0.000 0.544 22 A N 3.204 126.063 122.820 0.064 0.000 2.015 22 A HA -0.049 4.271 4.320 0.000 0.000 0.219 22 A C 1.915 179.535 177.584 0.060 0.000 1.163 22 A CA 2.021 54.135 52.037 0.129 0.000 0.646 22 A CB -0.493 18.625 19.000 0.196 0.000 0.806 22 A HN 0.610 nan 8.150 nan 0.000 0.448 23 E N 0.347 120.555 120.200 0.012 0.000 2.072 23 E HA -0.177 4.173 4.350 0.000 0.000 0.191 23 E C 2.126 178.663 176.600 -0.104 0.000 0.985 23 E CA 1.230 57.593 56.400 -0.062 0.000 0.801 23 E CB -0.644 29.041 29.700 -0.026 0.000 0.750 23 E HN 0.722 nan 8.360 nan 0.000 0.452 24 R N -0.465 119.998 120.500 -0.062 0.000 2.120 24 R HA -0.033 4.307 4.340 0.000 0.000 0.234 24 R C 2.791 179.039 176.300 -0.088 0.000 1.123 24 R CA 0.965 57.026 56.100 -0.066 0.000 0.975 24 R CB -0.410 29.870 30.300 -0.034 0.000 0.866 24 R HN 0.466 nan 8.270 nan 0.000 0.446 25 G N 0.826 109.585 108.800 -0.068 0.000 2.421 25 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 25 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 25 G C 1.443 176.202 174.900 -0.235 0.000 1.171 25 G CA 0.348 45.424 45.100 -0.040 0.000 0.775 25 G HN 0.234 nan 8.290 nan 0.000 0.543 26 R N 0.530 120.661 120.500 -0.615 0.000 2.091 26 R HA -0.046 4.294 4.340 0.000 0.000 0.238 26 R C 2.847 178.800 176.300 -0.578 0.000 1.136 26 R CA 1.567 56.903 56.100 -1.273 0.000 0.959 26 R CB -0.381 29.052 30.300 -1.445 0.000 0.856 26 R HN 0.305 nan 8.270 nan 0.000 0.437 27 A N 0.941 123.566 122.820 -0.324 0.000 1.898 27 A HA -0.151 4.169 4.320 0.000 0.000 0.216 27 A C 2.026 179.536 177.584 -0.124 0.000 1.181 27 A CA 1.095 53.023 52.037 -0.182 0.000 0.620 27 A CB -0.540 18.388 19.000 -0.121 0.000 0.819 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 L N -1.697 119.472 121.223 -0.091 0.000 2.056 28 L HA -0.045 4.295 4.340 0.000 0.000 0.207 28 L C 2.170 179.032 176.870 -0.013 0.000 1.078 28 L CA 2.014 56.828 54.840 -0.042 0.000 0.749 28 L CB -0.739 41.310 42.059 -0.017 0.000 0.901 28 L HN 0.406 nan 8.230 nan 0.000 0.433 29 F N -0.288 119.572 119.950 -0.150 0.000 2.134 29 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 29 F C 2.001 177.756 175.800 -0.075 0.000 1.097 29 F CA 1.739 59.689 58.000 -0.082 0.000 1.264 29 F CB -0.110 38.830 39.000 -0.100 0.000 1.001 29 F HN 0.020 nan 8.300 nan 0.000 0.479 30 L N -0.018 121.233 121.223 0.046 0.000 2.552 30 L HA 0.007 4.347 4.340 0.000 0.000 0.227 30 L C 1.257 178.097 176.870 -0.049 0.000 1.146 30 L CA 0.157 55.001 54.840 0.006 0.000 0.858 30 L CB -1.004 41.044 42.059 -0.018 0.000 0.969 30 L HN 0.133 nan 8.230 nan 0.000 0.451 31 S N -0.744 114.916 115.700 -0.067 0.000 2.584 31 S HA 0.117 4.587 4.470 0.000 0.000 0.270 31 S C 0.290 174.852 174.600 -0.063 0.000 1.346 31 S CA -0.526 57.638 58.200 -0.060 0.000 1.018 31 S CB 0.895 64.061 63.200 -0.056 0.000 0.899 31 S HN 0.061 nan 8.310 nan 0.000 0.542 32 T N 3.389 117.915 114.554 -0.047 0.000 2.749 32 T HA 0.385 4.735 4.350 0.000 0.000 0.287 32 T C -0.333 174.344 174.700 -0.038 0.000 0.970 32 T CA -0.598 61.477 62.100 -0.042 0.000 0.980 32 T CB 0.934 69.784 68.868 -0.030 0.000 0.924 32 T HN 0.572 nan 8.240 nan 0.000 0.456 33 Q N 1.759 121.535 119.800 -0.039 0.000 2.248 33 Q HA 0.610 4.950 4.340 0.000 0.000 0.263 33 Q C 0.755 176.740 176.000 -0.026 0.000 1.007 33 Q CA -0.480 55.303 55.803 -0.032 0.000 0.877 33 Q CB 1.620 30.337 28.738 -0.035 0.000 1.315 33 Q HN 0.906 nan 8.270 nan 0.000 0.454 34 T N -1.472 113.070 114.554 -0.021 0.000 3.043 34 T HA 0.243 4.593 4.350 0.000 0.000 0.272 34 T C 1.125 175.816 174.700 -0.015 0.000 0.990 34 T CA 0.523 62.613 62.100 -0.017 0.000 0.897 34 T CB 0.210 69.069 68.868 -0.015 0.000 1.111 34 T HN 0.587 nan 8.240 nan 0.000 0.529 35 G N 0.566 109.357 108.800 -0.015 0.000 2.880 35 G HA2 0.454 4.414 3.960 0.000 0.000 0.209 35 G HA3 0.454 4.414 3.960 0.000 0.000 0.209 35 G C 0.913 175.806 174.900 -0.011 0.000 1.157 35 G CA 0.714 45.806 45.100 -0.012 0.000 0.779 35 G HN 0.673 nan 8.290 nan 0.000 0.539 36 G N -0.025 108.768 108.800 -0.012 0.000 2.849 36 G HA2 0.451 4.411 3.960 0.000 0.000 0.174 36 G HA3 0.451 4.411 3.960 0.000 0.000 0.174 36 G C -0.263 174.632 174.900 -0.009 0.000 1.370 36 G CA -0.789 44.305 45.100 -0.010 0.000 1.040 36 G HN 0.221 nan 8.290 nan 0.000 0.582 37 K N 1.439 121.835 120.400 -0.007 0.000 2.295 37 K HA 0.156 4.476 4.320 0.000 0.000 0.270 37 K C -1.285 175.309 176.600 -0.009 0.000 1.011 37 K CA -1.230 55.054 56.287 -0.006 0.000 0.953 37 K CB 1.683 34.181 32.500 -0.003 0.000 0.956 37 K HN 0.154 nan 8.250 nan 0.000 0.477 38 P HA -0.216 nan 4.420 nan 0.000 0.215 38 P C 0.459 177.753 177.300 -0.011 0.000 1.157 38 P CA 1.536 64.630 63.100 -0.009 0.000 0.863 38 P CB 0.070 31.765 31.700 -0.007 0.000 0.787 39 D N 0.020 120.415 120.400 -0.009 0.000 2.378 39 D HA -0.060 4.580 4.640 0.000 0.000 0.227 39 D C 0.315 176.605 176.300 -0.016 0.000 1.012 39 D CA 0.807 54.800 54.000 -0.011 0.000 0.905 39 D CB -0.919 39.877 40.800 -0.008 0.000 0.895 39 D HN 0.257 nan 8.370 nan 0.000 0.532 40 T N -2.158 112.385 114.554 -0.018 0.000 3.305 40 T HA 0.313 4.663 4.350 0.000 0.000 0.348 40 T C -2.264 172.416 174.700 -0.033 0.000 1.394 40 T CA -1.279 60.804 62.100 -0.027 0.000 1.549 40 T CB 1.892 70.747 68.868 -0.022 0.000 0.962 40 T HN -0.213 nan 8.240 nan 0.000 0.609 41 P HA 0.160 nan 4.420 nan 0.000 0.236 41 P C 0.340 177.607 177.300 -0.056 0.000 1.177 41 P CA 0.299 63.376 63.100 -0.038 0.000 0.773 41 P CB 0.440 32.121 31.700 -0.032 0.000 0.878 42 S N -2.180 113.474 115.700 -0.076 0.000 2.570 42 S HA 0.298 4.768 4.470 0.000 0.000 0.270 42 S C 1.007 175.500 174.600 -0.177 0.000 1.149 42 S CA -0.572 57.555 58.200 -0.122 0.000 0.837 42 S CB 0.464 63.599 63.200 -0.109 0.000 1.124 42 S HN -0.010 nan 8.310 nan 0.000 0.465 43 C N 1.728 120.835 119.300 -0.321 0.000 2.422 43 C HA -0.027 4.433 4.460 0.000 0.000 0.279 43 C C 2.884 177.640 174.990 -0.390 0.000 1.305 43 C CA 1.544 60.287 59.018 -0.459 0.000 1.757 43 C CB -1.844 25.200 27.740 -1.161 0.000 1.962 43 C HN 1.005 nan 8.230 nan 0.000 0.499 44 T N -1.693 112.654 114.554 -0.344 0.000 3.007 44 T HA -0.125 4.225 4.350 0.000 0.000 0.270 44 T C 1.394 176.078 174.700 -0.027 0.000 1.107 44 T CA 1.884 63.943 62.100 -0.068 0.000 1.118 44 T CB -0.715 68.167 68.868 0.023 0.000 0.889 44 T HN 0.513 nan 8.240 nan 0.000 0.506 45 T N 1.055 115.567 114.554 -0.070 0.000 2.699 45 T HA -0.128 4.222 4.350 0.000 0.000 0.268 45 T C 2.101 176.765 174.700 -0.061 0.000 1.036 45 T CA 1.639 63.708 62.100 -0.052 0.000 1.147 45 T CB -0.695 68.138 68.868 -0.057 0.000 0.862 45 T HN 0.575 nan 8.240 nan 0.000 0.446 46 C N -0.256 118.973 119.300 -0.119 0.000 2.525 46 C HA 0.156 4.616 4.460 0.000 0.000 0.291 46 C C 2.369 177.255 174.990 -0.173 0.000 1.351 46 C CA -0.303 58.599 59.018 -0.193 0.000 1.771 46 C CB -0.680 26.836 27.740 -0.373 0.000 2.177 46 C HN 0.596 nan 8.230 nan 0.000 0.510 47 H N 0.700 119.813 119.070 0.072 0.000 2.553 47 H HA 0.278 4.834 4.556 -0.000 0.000 0.265 47 H C 1.475 176.917 175.328 0.189 0.000 0.964 47 H CA 1.178 57.324 56.048 0.163 0.000 1.156 47 H CB -0.224 29.751 29.762 0.355 0.000 1.411 47 H HN 0.572 nan 8.280 nan 0.000 0.558 48 G N 0.027 108.969 108.800 0.237 0.000 2.829 48 G HA2 -0.154 3.806 3.960 0.000 0.000 0.628 48 G HA3 -0.154 3.806 3.960 0.000 0.000 0.628 48 G C 0.790 175.871 174.900 0.302 0.000 1.412 48 G CA 0.028 45.249 45.100 0.203 0.000 0.864 48 G HN 0.441 nan 8.290 nan 0.000 0.544 49 A N -0.641 122.316 122.820 0.227 0.000 2.132 49 A HA 0.433 4.753 4.320 0.000 0.000 0.213 49 A C 1.020 178.762 177.584 0.263 0.000 1.154 49 A CA 1.834 54.030 52.037 0.265 0.000 0.753 49 A CB 0.117 19.211 19.000 0.156 0.000 0.826 49 A HN 1.030 nan 8.150 nan 0.000 0.469 50 D N 0.218 120.734 120.400 0.193 0.000 2.414 50 D HA 0.296 4.936 4.640 0.000 0.000 0.232 50 D C 0.936 177.298 176.300 0.104 0.000 1.070 50 D CA -0.070 54.013 54.000 0.138 0.000 0.839 50 D CB 1.605 42.457 40.800 0.087 0.000 1.079 50 D HN 0.116 nan 8.370 nan 0.000 0.521 51 V N 2.005 121.945 119.914 0.044 0.000 3.510 51 V HA 0.004 4.124 4.120 0.000 0.000 0.270 51 V C 1.640 177.700 176.094 -0.057 0.000 1.201 51 V CA 1.403 63.691 62.300 -0.020 0.000 1.166 51 V CB -1.206 30.504 31.823 -0.187 0.000 0.825 51 V HN 0.641 nan 8.190 nan 0.000 0.484 52 T N -1.986 112.538 114.554 -0.049 0.000 3.113 52 T HA 0.167 4.517 4.350 0.000 0.000 0.256 52 T C 0.947 175.635 174.700 -0.020 0.000 1.131 52 T CA 0.032 62.102 62.100 -0.051 0.000 1.074 52 T CB -0.121 68.717 68.868 -0.051 0.000 0.944 52 T HN 0.585 nan 8.240 nan 0.000 0.516 53 R N 0.808 121.313 120.500 0.009 0.000 2.643 53 R HA 0.747 5.087 4.340 0.000 0.000 0.272 53 R C -0.038 176.281 176.300 0.032 0.000 0.995 53 R CA -0.668 55.443 56.100 0.019 0.000 1.032 53 R CB 1.107 31.426 30.300 0.032 0.000 1.126 53 R HN 0.277 nan 8.270 nan 0.000 0.505 54 A N 0.868 123.702 122.820 0.023 0.000 2.483 54 A HA 0.415 4.735 4.320 0.000 0.000 0.238 54 A C 0.522 178.135 177.584 0.047 0.000 1.070 54 A CA 0.310 52.363 52.037 0.027 0.000 0.770 54 A CB 0.225 19.232 19.000 0.011 0.000 1.008 54 A HN 0.789 nan 8.150 nan 0.000 0.497 55 G N 0.231 109.067 108.800 0.059 0.000 2.583 55 G HA2 0.598 4.558 3.960 0.000 0.000 0.280 55 G HA3 0.598 4.558 3.960 0.000 0.000 0.280 55 G C -0.714 174.187 174.900 0.000 0.000 1.376 55 G CA -0.282 44.848 45.100 0.050 0.000 1.043 55 G HN 1.028 nan 8.290 nan 0.000 0.538 56 Q N -0.541 119.241 119.800 -0.031 0.000 2.320 56 Q HA 0.381 4.721 4.340 0.000 0.000 0.272 56 Q C -0.398 175.567 176.000 -0.059 0.000 1.023 56 Q CA -0.834 54.949 55.803 -0.035 0.000 0.855 56 Q CB 0.638 29.366 28.738 -0.016 0.000 1.367 56 Q HN 0.744 nan 8.270 nan 0.000 0.406 57 T N -0.501 114.025 114.554 -0.047 0.000 2.698 57 T HA 0.306 4.656 4.350 0.000 0.000 0.295 57 T C 0.975 175.658 174.700 -0.027 0.000 1.007 57 T CA -0.566 61.510 62.100 -0.041 0.000 0.980 57 T CB 0.700 69.560 68.868 -0.015 0.000 1.036 57 T HN 0.562 nan 8.240 nan 0.000 0.526 58 R N -0.226 120.264 120.500 -0.018 0.000 2.339 58 R HA 0.053 4.393 4.340 0.000 0.000 0.199 58 R C 1.298 177.595 176.300 -0.005 0.000 1.018 58 R CA 0.451 56.544 56.100 -0.012 0.000 1.036 58 R CB -0.700 29.596 30.300 -0.007 0.000 0.899 58 R HN 0.682 nan 8.270 nan 0.000 0.473 59 T N -1.313 113.240 114.554 -0.003 0.000 3.040 59 T HA 0.198 4.548 4.350 0.000 0.000 0.266 59 T C 0.894 175.594 174.700 -0.001 0.000 1.005 59 T CA 0.729 62.829 62.100 0.000 0.000 0.906 59 T CB 0.787 69.659 68.868 0.005 0.000 1.082 59 T HN 0.488 nan 8.240 nan 0.000 0.531 60 G N 2.256 111.053 108.800 -0.005 0.000 2.159 60 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 60 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 60 G C -0.035 174.862 174.900 -0.005 0.000 0.986 60 G CA -0.452 44.645 45.100 -0.005 0.000 0.651 60 G HN 0.391 nan 8.290 nan 0.000 0.523 61 K N 0.937 121.334 120.400 -0.006 0.000 2.270 61 K HA 0.299 4.619 4.320 0.000 0.000 0.276 61 K C 0.491 177.084 176.600 -0.012 0.000 1.023 61 K CA -0.526 55.757 56.287 -0.005 0.000 0.955 61 K CB 1.447 33.947 32.500 -0.001 0.000 0.975 61 K HN 0.516 nan 8.250 nan 0.000 0.471 62 E N 2.863 123.056 120.200 -0.011 0.000 2.384 62 E HA 0.039 4.389 4.350 0.000 0.000 0.266 62 E C -0.741 175.845 176.600 -0.023 0.000 1.012 62 E CA -0.095 56.297 56.400 -0.013 0.000 0.901 62 E CB 0.470 30.165 29.700 -0.009 0.000 0.967 62 E HN 0.349 nan 8.360 nan 0.000 0.435 63 I N 3.629 124.185 120.570 -0.023 0.000 2.378 63 I HA 0.314 4.484 4.170 0.000 0.000 0.291 63 I C 0.307 176.418 176.117 -0.009 0.000 0.992 63 I CA -0.902 60.378 61.300 -0.032 0.000 1.154 63 I CB 1.677 39.648 38.000 -0.048 0.000 1.315 63 I HN 0.594 nan 8.210 nan 0.000 0.448 64 A N 7.975 130.776 122.820 -0.032 0.000 2.520 64 A HA 0.314 4.634 4.320 0.000 0.000 0.235 64 A C -2.305 175.271 177.584 -0.014 0.000 1.065 64 A CA -0.776 51.240 52.037 -0.034 0.000 0.764 64 A CB -0.695 18.266 19.000 -0.066 0.000 1.002 64 A HN 0.433 nan 8.150 nan 0.000 0.502 65 P HA 0.003 nan 4.420 nan 0.000 0.265 65 P C 0.686 177.944 177.300 -0.070 0.000 1.187 65 P CA 0.153 63.241 63.100 -0.020 0.000 0.766 65 P CB 0.362 32.036 31.700 -0.043 0.000 0.820 66 L N 1.529 122.709 121.223 -0.072 0.000 2.313 66 L HA 0.006 4.346 4.340 0.000 0.000 0.214 66 L C 1.159 177.922 176.870 -0.177 0.000 1.119 66 L CA 0.376 55.126 54.840 -0.150 0.000 0.809 66 L CB -0.360 41.590 42.059 -0.183 0.000 0.933 66 L HN 0.401 nan 8.230 nan 0.000 0.449 67 A N 0.362 123.083 122.820 -0.166 0.000 2.488 67 A HA 0.182 4.502 4.320 0.000 0.000 0.249 67 A C -1.620 175.857 177.584 -0.178 0.000 1.083 67 A CA -1.006 50.924 52.037 -0.179 0.000 0.768 67 A CB 0.013 18.905 19.000 -0.181 0.000 1.017 67 A HN 0.015 nan 8.150 nan 0.000 0.496 68 P HA -0.171 nan 4.420 nan 0.000 0.219 68 P C 1.665 178.892 177.300 -0.122 0.000 1.146 68 P CA 1.798 64.796 63.100 -0.169 0.000 0.808 68 P CB 0.084 31.725 31.700 -0.099 0.000 0.779 69 S N -0.933 114.702 115.700 -0.108 0.000 2.419 69 S HA -0.076 4.394 4.470 0.000 0.000 0.233 69 S C 1.922 176.473 174.600 -0.082 0.000 1.016 69 S CA 1.205 59.352 58.200 -0.087 0.000 0.974 69 S CB -1.067 62.083 63.200 -0.084 0.000 0.786 69 S HN 0.137 nan 8.310 nan 0.000 0.492 70 A N 0.815 123.579 122.820 -0.094 0.000 2.035 70 A HA 0.352 4.672 4.320 0.000 0.000 0.208 70 A C 1.389 178.919 177.584 -0.091 0.000 1.206 70 A CA 0.915 52.904 52.037 -0.080 0.000 0.773 70 A CB -0.100 18.856 19.000 -0.074 0.000 0.878 70 A HN 0.593 nan 8.150 nan 0.000 0.469 71 T N -1.476 113.005 114.554 -0.122 0.000 2.892 71 T HA 0.494 4.844 4.350 0.000 0.000 0.311 71 T C -2.318 172.288 174.700 -0.157 0.000 1.033 71 T CA -1.571 60.451 62.100 -0.131 0.000 0.991 71 T CB 1.560 70.347 68.868 -0.134 0.000 0.981 71 T HN -0.092 nan 8.240 nan 0.000 0.457 72 P HA -0.163 nan 4.420 nan 0.000 0.217 72 P C 0.945 178.170 177.300 -0.125 0.000 1.162 72 P CA 1.450 64.485 63.100 -0.108 0.000 0.901 72 P CB 0.096 31.750 31.700 -0.075 0.000 0.793 73 D N -2.070 118.254 120.400 -0.128 0.000 2.324 73 D HA -0.041 4.599 4.640 0.000 0.000 0.235 73 D C 0.395 176.579 176.300 -0.194 0.000 1.095 73 D CA 0.169 54.097 54.000 -0.121 0.000 0.871 73 D CB -0.579 40.170 40.800 -0.085 0.000 0.906 73 D HN 0.023 nan 8.370 nan 0.000 0.522 74 R N 0.425 120.718 120.500 -0.346 0.000 2.640 74 R HA -0.014 4.326 4.340 0.000 0.000 0.270 74 R C 0.245 176.189 176.300 -0.593 0.000 1.024 74 R CA -0.061 55.611 56.100 -0.714 0.000 1.085 74 R CB -0.327 29.282 30.300 -1.151 0.000 0.963 74 R HN 0.148 nan 8.270 nan 0.000 0.426 75 F N -0.948 119.000 119.950 -0.004 0.000 3.080 75 F HA -0.234 4.293 4.527 0.000 0.000 0.292 75 F C 1.176 176.988 175.800 0.020 0.000 0.891 75 F CA 1.269 59.281 58.000 0.020 0.000 1.086 75 F CB -2.815 36.192 39.000 0.012 0.000 1.095 75 F HN 0.604 nan 8.300 nan 0.000 0.633 76 T N -4.350 110.265 114.554 0.100 0.000 3.129 76 T HA 0.305 4.655 4.350 0.000 0.000 0.267 76 T C -0.080 174.659 174.700 0.066 0.000 1.018 76 T CA 0.277 62.417 62.100 0.068 0.000 0.903 76 T CB 0.777 69.658 68.868 0.021 0.000 1.067 76 T HN 0.311 nan 8.240 nan 0.000 0.549 77 D N 1.368 121.826 120.400 0.095 0.000 2.575 77 D HA 0.282 4.922 4.640 0.000 0.000 0.250 77 D C 1.181 177.548 176.300 0.112 0.000 1.279 77 D CA -0.207 53.845 54.000 0.087 0.000 0.925 77 D CB 2.242 43.093 40.800 0.086 0.000 1.261 77 D HN 0.128 nan 8.370 nan 0.000 0.567 78 S N 2.714 118.462 115.700 0.080 0.000 2.382 78 S HA -0.144 4.326 4.470 0.000 0.000 0.228 78 S C 2.010 176.674 174.600 0.106 0.000 1.027 78 S CA 1.000 59.248 58.200 0.080 0.000 0.991 78 S CB -0.201 63.010 63.200 0.019 0.000 0.823 78 S HN 0.443 nan 8.310 nan 0.000 0.469 79 A N 2.134 125.006 122.820 0.088 0.000 1.969 79 A HA 0.029 4.349 4.320 0.000 0.000 0.218 79 A C 2.295 179.955 177.584 0.126 0.000 1.169 79 A CA 1.346 53.435 52.037 0.088 0.000 0.635 79 A CB -0.679 18.355 19.000 0.058 0.000 0.810 79 A HN 0.586 nan 8.150 nan 0.000 0.445 80 R N -0.384 120.218 120.500 0.169 0.000 2.092 80 R HA -0.064 4.276 4.340 0.000 0.000 0.231 80 R C 1.806 178.328 176.300 0.369 0.000 1.119 80 R CA 1.575 57.841 56.100 0.276 0.000 0.970 80 R CB -0.348 30.112 30.300 0.266 0.000 0.864 80 R HN 0.273 nan 8.270 nan 0.000 0.440 81 V N 1.493 121.589 119.914 0.304 0.000 2.295 81 V HA -0.209 3.911 4.120 0.000 0.000 0.246 81 V C 2.254 178.514 176.094 0.276 0.000 1.049 81 V CA 1.851 64.346 62.300 0.325 0.000 1.024 81 V CB -0.404 31.607 31.823 0.313 0.000 0.648 81 V HN 0.368 nan 8.190 nan 0.000 0.447 82 E N 0.124 120.456 120.200 0.219 0.000 2.077 82 E HA -0.244 4.106 4.350 0.000 0.000 0.193 82 E C 2.225 178.881 176.600 0.094 0.000 0.989 82 E CA 1.310 57.806 56.400 0.160 0.000 0.800 82 E CB -0.248 29.533 29.700 0.134 0.000 0.746 82 E HN 0.585 nan 8.360 nan 0.000 0.452 83 K N -0.098 120.334 120.400 0.054 0.000 2.026 83 K HA -0.176 4.144 4.320 0.000 0.000 0.208 83 K C 2.021 178.493 176.600 -0.214 0.000 1.048 83 K CA 1.464 57.680 56.287 -0.118 0.000 0.929 83 K CB -0.174 32.205 32.500 -0.202 0.000 0.713 83 K HN 0.071 nan 8.250 nan 0.000 0.439 84 W N 1.148 122.498 121.300 0.084 0.000 2.408 84 W HA -0.020 4.640 4.660 -0.000 0.000 0.311 84 W C 2.008 178.579 176.519 0.086 0.000 1.190 84 W CA 0.495 57.895 57.345 0.092 0.000 1.321 84 W CB -0.331 29.204 29.460 0.125 0.000 1.143 84 W HN 0.000 nan 8.180 nan 0.000 0.501 85 L N 0.017 121.415 121.223 0.293 0.000 2.131 85 L HA -0.120 4.220 4.340 0.000 0.000 0.210 85 L C 2.555 179.484 176.870 0.097 0.000 1.092 85 L CA 1.386 56.332 54.840 0.176 0.000 0.759 85 L CB -1.467 40.665 42.059 0.121 0.000 0.903 85 L HN 0.186 nan 8.230 nan 0.000 0.435 86 G N -0.330 108.508 108.800 0.063 0.000 2.432 86 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 86 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 86 G C 1.796 176.699 174.900 0.005 0.000 1.135 86 G CA 0.650 45.762 45.100 0.020 0.000 0.767 86 G HN 0.306 nan 8.290 nan 0.000 0.550 87 R N -0.078 120.424 120.500 0.002 0.000 2.064 87 R HA 0.073 4.413 4.340 0.000 0.000 0.221 87 R C 1.949 178.281 176.300 0.054 0.000 1.136 87 R CA 0.856 56.956 56.100 0.001 0.000 0.980 87 R CB -0.160 30.111 30.300 -0.049 0.000 0.876 87 R HN 0.178 nan 8.270 nan 0.000 0.437 88 N N 0.118 118.888 118.700 0.117 0.000 2.422 88 N HA -0.047 4.693 4.740 0.000 0.000 0.181 88 N C 1.568 177.121 175.510 0.073 0.000 1.080 88 N CA 0.475 53.592 53.050 0.112 0.000 0.893 88 N CB -0.013 38.579 38.487 0.175 0.000 0.973 88 N HN 0.279 nan 8.380 nan 0.000 0.456 89 c N 1.088 119.726 118.600 0.063 0.000 2.429 89 c HA -0.001 4.569 4.570 0.000 0.000 0.277 89 c C 2.528 176.628 174.090 0.017 0.000 1.262 89 c CA 0.289 56.637 56.329 0.032 0.000 1.733 89 c CB -0.972 41.551 42.510 0.021 0.000 2.010 89 c HN 0.490 nan 8.230 nan 0.000 0.483 90 N N 1.039 119.749 118.700 0.018 0.000 2.084 90 N HA -0.125 4.615 4.740 0.000 0.000 0.190 90 N C 2.141 177.655 175.510 0.007 0.000 1.030 90 N CA 1.956 55.011 53.050 0.008 0.000 0.849 90 N CB -0.561 37.929 38.487 0.005 0.000 1.012 90 N HN 0.634 nan 8.380 nan 0.000 0.423 91 S N 0.617 116.326 115.700 0.015 0.000 2.382 91 S HA -0.049 4.421 4.470 0.000 0.000 0.228 91 S C 2.297 176.897 174.600 0.000 0.000 1.027 91 S CA 1.471 59.678 58.200 0.010 0.000 0.991 91 S CB -0.291 62.922 63.200 0.022 0.000 0.823 91 S HN 0.041 nan 8.310 nan 0.000 0.469 92 V N 0.659 120.572 119.914 -0.002 0.000 2.374 92 V HA 0.069 4.189 4.120 0.000 0.000 0.241 92 V C 2.060 178.142 176.094 -0.021 0.000 1.034 92 V CA 1.136 63.425 62.300 -0.019 0.000 1.037 92 V CB -0.297 31.506 31.823 -0.033 0.000 0.682 92 V HN 0.605 nan 8.190 nan 0.000 0.463 93 I N 0.082 120.643 120.570 -0.015 0.000 3.035 93 I HA 0.265 4.435 4.170 0.000 0.000 0.271 93 I C 1.809 177.919 176.117 -0.011 0.000 1.190 93 I CA 1.074 62.364 61.300 -0.016 0.000 1.472 93 I CB 0.097 38.088 38.000 -0.015 0.000 1.116 93 I HN 0.506 nan 8.210 nan 0.000 0.443 94 G N 2.254 111.049 108.800 -0.007 0.000 2.175 94 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 94 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 94 G C 0.326 175.223 174.900 -0.005 0.000 0.982 94 G CA 0.235 45.331 45.100 -0.006 0.000 0.641 94 G HN 0.531 nan 8.290 nan 0.000 0.527 95 R N -1.014 119.484 120.500 -0.004 0.000 2.747 95 R HA 0.629 4.969 4.340 0.000 0.000 0.272 95 R C -1.558 174.741 176.300 -0.002 0.000 1.032 95 R CA -1.057 55.041 56.100 -0.003 0.000 0.896 95 R CB 0.424 30.721 30.300 -0.005 0.000 1.253 95 R HN -0.055 nan 8.270 nan 0.000 0.461 96 D N 0.384 120.783 120.400 -0.001 0.000 2.382 96 D HA 0.130 4.770 4.640 0.000 0.000 0.240 96 D C -0.063 176.232 176.300 -0.008 0.000 1.146 96 D CA -0.110 53.890 54.000 -0.000 0.000 0.897 96 D CB 0.743 41.545 40.800 0.003 0.000 1.197 96 D HN 0.375 nan 8.370 nan 0.000 0.432 97 c N 1.287 119.878 118.600 -0.016 0.000 2.605 97 c HA 0.282 4.852 4.570 0.000 0.000 0.404 97 c C 1.343 175.406 174.090 -0.045 0.000 1.284 97 c CA -0.493 55.815 56.329 -0.035 0.000 2.199 97 c CB -0.003 42.474 42.510 -0.054 0.000 2.647 97 c HN 0.631 nan 8.230 nan 0.000 0.604 98 T N 1.254 115.782 114.554 -0.044 0.000 2.788 98 T HA 0.223 4.573 4.350 0.000 0.000 0.287 98 T C -1.598 173.059 174.700 -0.071 0.000 1.007 98 T CA -1.046 61.033 62.100 -0.035 0.000 1.005 98 T CB 0.561 69.417 68.868 -0.020 0.000 1.012 98 T HN 0.509 nan 8.240 nan 0.000 0.530 99 P HA 0.023 nan 4.420 nan 0.000 0.218 99 P C 1.761 179.038 177.300 -0.038 0.000 1.149 99 P CA 1.235 64.324 63.100 -0.018 0.000 0.817 99 P CB -0.562 31.211 31.700 0.122 0.000 0.785 100 G N 0.423 109.214 108.800 -0.015 0.000 2.402 100 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 100 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 100 G C 1.518 176.392 174.900 -0.044 0.000 1.162 100 G CA 0.465 45.558 45.100 -0.011 0.000 0.777 100 G HN 0.270 nan 8.290 nan 0.000 0.539 101 E N 0.414 120.575 120.200 -0.064 0.000 2.077 101 E HA -0.093 4.257 4.350 0.000 0.000 0.193 101 E C 2.520 179.051 176.600 -0.115 0.000 0.989 101 E CA 0.952 57.312 56.400 -0.067 0.000 0.800 101 E CB -0.062 29.604 29.700 -0.056 0.000 0.746 101 E HN 0.364 nan 8.360 nan 0.000 0.452 102 K N 0.528 120.786 120.400 -0.236 0.000 2.057 102 K HA -0.114 4.206 4.320 0.000 0.000 0.207 102 K C 2.211 178.624 176.600 -0.312 0.000 1.049 102 K CA 1.043 57.076 56.287 -0.423 0.000 0.931 102 K CB -0.138 31.762 32.500 -1.000 0.000 0.714 102 K HN 0.052 nan 8.250 nan 0.000 0.440 103 A N 2.146 124.860 122.820 -0.177 0.000 1.858 103 A HA -0.226 4.094 4.320 0.000 0.000 0.216 103 A C 1.670 179.252 177.584 -0.003 0.000 1.190 103 A CA 2.038 54.084 52.037 0.015 0.000 0.617 103 A CB -0.534 18.514 19.000 0.081 0.000 0.827 103 A HN 0.178 nan 8.150 nan 0.000 0.443 104 D N 0.050 120.443 120.400 -0.011 0.000 2.097 104 D HA -0.125 4.515 4.640 0.000 0.000 0.195 104 D C 1.974 178.296 176.300 0.036 0.000 0.989 104 D CA 1.135 55.143 54.000 0.013 0.000 0.827 104 D CB -0.454 40.347 40.800 0.002 0.000 0.966 104 D HN 0.439 nan 8.370 nan 0.000 0.456 105 L N 0.230 121.463 121.223 0.017 0.000 2.012 105 L HA -0.160 4.180 4.340 0.000 0.000 0.210 105 L C 2.590 179.459 176.870 -0.002 0.000 1.073 105 L CA 0.839 55.721 54.840 0.069 0.000 0.748 105 L CB -0.363 41.733 42.059 0.061 0.000 0.891 105 L HN 0.046 nan 8.230 nan 0.000 0.431 106 L N -0.796 120.352 121.223 -0.125 0.000 2.093 106 L HA -0.167 4.173 4.340 0.000 0.000 0.208 106 L C 2.860 179.612 176.870 -0.196 0.000 1.085 106 L CA 0.936 55.593 54.840 -0.304 0.000 0.755 106 L CB -0.760 41.132 42.059 -0.279 0.000 0.904 106 L HN 0.250 nan 8.230 nan 0.000 0.435 107 A N -0.328 122.460 122.820 -0.054 0.000 1.908 107 A HA -0.281 4.039 4.320 0.000 0.000 0.218 107 A C 2.005 179.603 177.584 0.022 0.000 1.181 107 A CA 1.767 53.800 52.037 -0.008 0.000 0.627 107 A CB -0.989 18.033 19.000 0.037 0.000 0.818 107 A HN 0.623 nan 8.150 nan 0.000 0.445 108 W N 0.509 121.742 121.300 -0.111 0.000 2.378 108 W HA -0.097 4.563 4.660 0.000 0.000 0.313 108 W C 1.813 178.247 176.519 -0.141 0.000 1.197 108 W CA 1.773 59.050 57.345 -0.113 0.000 1.304 108 W CB -0.488 28.904 29.460 -0.114 0.000 1.148 108 W HN 0.234 nan 8.180 nan 0.000 0.494 109 L N 0.688 121.716 121.223 -0.325 0.000 2.046 109 L HA -0.196 4.144 4.340 0.000 0.000 0.208 109 L C 2.657 179.372 176.870 -0.258 0.000 1.077 109 L CA 1.489 56.034 54.840 -0.491 0.000 0.747 109 L CB -1.319 40.547 42.059 -0.322 0.000 0.896 109 L HN 0.112 nan 8.230 nan 0.000 0.432 110 A N -0.233 122.476 122.820 -0.185 0.000 2.070 110 A HA -0.045 4.275 4.320 0.000 0.000 0.220 110 A C 2.245 179.790 177.584 -0.065 0.000 1.159 110 A CA 1.446 53.486 52.037 0.005 0.000 0.656 110 A CB -0.481 18.510 19.000 -0.015 0.000 0.800 110 A HN 0.396 nan 8.150 nan 0.000 0.453 111 A N -1.186 121.531 122.820 -0.172 0.000 2.251 111 A HA 0.259 4.579 4.320 0.000 0.000 0.209 111 A C 1.006 178.451 177.584 -0.232 0.000 1.187 111 A CA -0.042 51.897 52.037 -0.163 0.000 0.823 111 A CB -0.068 18.841 19.000 -0.152 0.000 0.846 111 A HN 0.470 nan 8.150 nan 0.000 0.486 112 Q N 0.000 119.607 119.800 -0.321 0.000 2.315 112 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 112 Q CA 0.000 55.605 55.803 -0.329 0.000 1.022 112 Q CB 0.000 28.423 28.738 -0.525 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481