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 2oxh_1_D DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIMLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK MADGSVVKAQ DATA SEQUENCE TTVKVTIGG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 T N 1.691 116.246 114.554 0.002 0.000 2.746 2 T HA -0.070 4.280 4.350 0.001 0.000 0.267 2 T C 1.894 176.594 174.700 -0.001 0.000 1.039 2 T CA 1.771 63.871 62.100 -0.000 0.000 1.142 2 T CB -0.381 68.484 68.868 -0.005 0.000 0.866 2 T HN 0.575 nan 8.240 nan 0.000 0.444 3 V N 2.078 121.992 119.914 -0.001 0.000 2.332 3 V HA -0.193 3.927 4.120 0.001 0.000 0.248 3 V C 2.360 178.459 176.094 0.009 0.000 1.055 3 V CA 1.813 64.112 62.300 -0.002 0.000 1.038 3 V CB -0.577 31.245 31.823 -0.002 0.000 0.651 3 V HN 0.423 nan 8.190 nan 0.000 0.450 4 D N -0.354 120.054 120.400 0.013 0.000 2.097 4 D HA -0.197 4.444 4.640 0.001 0.000 0.195 4 D C 2.162 178.478 176.300 0.027 0.000 0.989 4 D CA 1.619 55.632 54.000 0.022 0.000 0.827 4 D CB -0.285 40.526 40.800 0.018 0.000 0.966 4 D HN 0.662 nan 8.370 nan 0.000 0.456 5 E N 0.596 120.808 120.200 0.020 0.000 2.058 5 E HA -0.188 4.163 4.350 0.001 0.000 0.194 5 E C 2.243 178.862 176.600 0.033 0.000 0.997 5 E CA 0.863 57.277 56.400 0.023 0.000 0.801 5 E CB -0.214 29.495 29.700 0.015 0.000 0.746 5 E HN 0.231 nan 8.360 nan 0.000 0.450 6 L N 0.481 121.719 121.223 0.025 0.000 2.056 6 L HA -0.140 4.201 4.340 0.001 0.000 0.207 6 L C 2.760 179.669 176.870 0.064 0.000 1.078 6 L CA 1.619 56.474 54.840 0.026 0.000 0.749 6 L CB -0.637 41.414 42.059 -0.013 0.000 0.901 6 L HN 0.227 nan 8.230 nan 0.000 0.433 7 T N 0.118 114.708 114.554 0.061 0.000 2.684 7 T HA -0.222 4.129 4.350 0.001 0.000 0.267 7 T C 2.002 176.790 174.700 0.146 0.000 1.036 7 T CA 1.498 63.666 62.100 0.114 0.000 1.148 7 T CB -0.297 68.618 68.868 0.078 0.000 0.863 7 T HN 0.455 nan 8.240 nan 0.000 0.436 8 A N 1.298 124.173 122.820 0.091 0.000 1.933 8 A HA 0.184 4.505 4.320 0.001 0.000 0.218 8 A C 2.624 180.256 177.584 0.080 0.000 1.175 8 A CA 1.757 53.838 52.037 0.073 0.000 0.628 8 A CB -0.998 18.030 19.000 0.046 0.000 0.814 8 A HN 0.516 nan 8.150 nan 0.000 0.444 9 A N -1.475 121.402 122.820 0.095 0.000 1.930 9 A HA -0.013 4.307 4.320 0.001 0.000 0.217 9 A C 1.970 179.647 177.584 0.156 0.000 1.175 9 A CA 1.509 53.606 52.037 0.100 0.000 0.627 9 A CB -0.625 18.429 19.000 0.089 0.000 0.815 9 A HN 0.555 nan 8.150 nan 0.000 0.443 10 F N 1.559 121.515 119.950 0.010 0.000 2.259 10 F HA -0.089 4.438 4.527 0.001 0.000 0.298 10 F C 2.529 178.339 175.800 0.016 0.000 1.088 10 F CA 2.011 60.020 58.000 0.015 0.000 1.358 10 F CB -0.233 38.778 39.000 0.019 0.000 1.040 10 F HN 0.331 nan 8.300 nan 0.000 0.505 11 T N -3.442 111.141 114.554 0.049 0.000 3.060 11 T HA 0.317 4.667 4.350 0.001 0.000 0.249 11 T C 1.542 176.221 174.700 -0.036 0.000 1.079 11 T CA 0.445 62.523 62.100 -0.036 0.000 1.013 11 T CB -0.211 68.672 68.868 0.025 0.000 0.975 11 T HN 0.506 nan 8.240 nan 0.000 0.518 12 G N 0.903 109.697 108.800 -0.010 0.000 2.198 12 G HA2 0.169 4.130 3.960 0.001 0.000 0.257 12 G HA3 0.169 4.130 3.960 0.001 0.000 0.257 12 G C 1.023 175.924 174.900 0.002 0.000 1.042 12 G CA 0.294 45.389 45.100 -0.009 0.000 0.791 12 G HN 1.768 nan 8.290 nan 0.000 0.502 13 G N -2.410 106.398 108.800 0.014 0.000 2.157 13 G HA2 0.247 4.207 3.960 0.001 0.000 0.248 13 G HA3 0.247 4.207 3.960 0.001 0.000 0.248 13 G C 0.648 175.555 174.900 0.012 0.000 0.979 13 G CA 1.134 46.242 45.100 0.014 0.000 0.650 13 G HN 2.328 nan 8.290 nan 0.000 0.529 14 A N -0.258 122.568 122.820 0.010 0.000 2.311 14 A HA 1.013 5.334 4.320 0.001 0.000 0.334 14 A C 0.758 178.353 177.584 0.018 0.000 1.139 14 A CA 0.647 52.688 52.037 0.008 0.000 0.830 14 A CB 1.107 20.106 19.000 -0.002 0.000 1.234 14 A HN 2.041 nan 8.150 nan 0.000 0.483 15 A N 0.737 123.567 122.820 0.017 0.000 2.448 15 A HA 0.516 4.837 4.320 0.001 0.000 0.239 15 A C 0.990 178.590 177.584 0.027 0.000 1.080 15 A CA 0.555 52.605 52.037 0.023 0.000 0.779 15 A CB -0.517 18.493 19.000 0.018 0.000 1.026 15 A HN 1.562 nan 8.150 nan 0.000 0.499 16 T N -0.542 114.035 114.554 0.037 0.000 2.816 16 T HA 0.606 4.956 4.350 0.001 0.000 0.282 16 T C 0.614 175.333 174.700 0.031 0.000 0.993 16 T CA -0.108 62.019 62.100 0.044 0.000 0.994 16 T CB 1.363 70.268 68.868 0.060 0.000 1.025 16 T HN 1.185 nan 8.240 nan 0.000 0.529 17 G N -0.489 108.330 108.800 0.031 0.000 3.119 17 G HA2 0.678 4.639 3.960 0.001 0.000 0.206 17 G HA3 0.678 4.639 3.960 0.001 0.000 0.206 17 G C -1.194 173.722 174.900 0.026 0.000 1.313 17 G CA -0.876 44.238 45.100 0.023 0.000 1.010 17 G HN 0.798 nan 8.290 nan 0.000 0.578 18 E N -1.766 118.446 120.200 0.020 0.000 2.408 18 E HA 0.528 4.878 4.350 0.001 0.000 0.275 18 E C -0.533 176.075 176.600 0.015 0.000 0.935 18 E CA -0.261 56.151 56.400 0.019 0.000 0.775 18 E CB 2.578 32.287 29.700 0.015 0.000 1.277 18 E HN 1.367 nan 8.360 nan 0.000 0.455 19 G N -0.544 108.264 108.800 0.013 0.000 2.785 19 G HA2 0.217 4.177 3.960 0.001 0.000 0.686 19 G HA3 0.217 4.177 3.960 0.001 0.000 0.686 19 G C 0.523 175.427 174.900 0.008 0.000 1.155 19 G CA -0.106 44.999 45.100 0.008 0.000 0.760 19 G HN 1.232 nan 8.290 nan 0.000 0.624 20 G N -1.292 107.509 108.800 0.002 0.000 2.132 20 G HA2 0.205 4.166 3.960 0.001 0.000 0.234 20 G HA3 0.205 4.166 3.960 0.001 0.000 0.234 20 G C 0.133 175.032 174.900 -0.001 0.000 0.989 20 G CA 0.947 46.045 45.100 -0.003 0.000 0.676 20 G HN 2.288 nan 8.290 nan 0.000 0.522 21 L N 0.607 121.832 121.223 0.005 0.000 2.436 21 L HA 0.838 5.178 4.340 0.001 0.000 0.268 21 L C -0.416 176.456 176.870 0.003 0.000 0.974 21 L CA -0.448 54.397 54.840 0.009 0.000 0.826 21 L CB 2.221 44.298 42.059 0.030 0.000 1.291 21 L HN 0.059 nan 8.230 nan 0.000 0.406 22 T N 6.013 120.563 114.554 -0.006 0.000 2.791 22 T HA 0.550 4.901 4.350 0.001 0.000 0.288 22 T C -1.004 173.691 174.700 -0.008 0.000 0.999 22 T CA -0.149 61.946 62.100 -0.009 0.000 0.952 22 T CB 0.953 69.810 68.868 -0.018 0.000 0.938 22 T HN 0.524 nan 8.240 nan 0.000 0.444 23 L N 4.417 125.639 121.223 -0.002 0.000 2.280 23 L HA 0.563 4.904 4.340 0.001 0.000 0.287 23 L C -0.299 176.569 176.870 -0.004 0.000 1.023 23 L CA 0.035 54.874 54.840 -0.002 0.000 0.819 23 L CB 0.999 43.062 42.059 0.007 0.000 1.212 23 L HN 0.525 nan 8.230 nan 0.000 0.420 24 T N 5.372 119.921 114.554 -0.008 0.000 2.770 24 T HA 0.845 5.196 4.350 0.001 0.000 0.297 24 T C -0.140 174.558 174.700 -0.003 0.000 0.997 24 T CA -0.208 61.888 62.100 -0.007 0.000 0.949 24 T CB 0.977 69.838 68.868 -0.012 0.000 0.941 24 T HN 0.813 nan 8.240 nan 0.000 0.457 25 A N 4.688 127.508 122.820 0.000 0.000 2.479 25 A HA 0.975 5.296 4.320 0.001 0.000 0.296 25 A C -2.635 174.951 177.584 0.002 0.000 1.121 25 A CA -1.831 50.208 52.037 0.003 0.000 0.743 25 A CB 0.774 19.778 19.000 0.006 0.000 1.323 25 A HN 0.561 nan 8.150 nan 0.000 0.415 26 P HA 0.238 nan 4.420 nan 0.000 0.275 26 P C 0.320 177.621 177.300 0.003 0.000 1.228 26 P CA -0.098 63.004 63.100 0.003 0.000 0.786 26 P CB 1.134 32.836 31.700 0.003 0.000 0.927 27 E N 0.842 121.044 120.200 0.002 0.000 2.058 27 E HA -0.098 4.252 4.350 0.001 0.000 0.194 27 E C 0.254 176.855 176.600 0.002 0.000 0.997 27 E CA 1.054 57.456 56.400 0.002 0.000 0.801 27 E CB 0.016 29.717 29.700 0.001 0.000 0.746 27 E HN 0.485 nan 8.360 nan 0.000 0.450 28 I N 0.150 120.721 120.570 0.002 0.000 2.447 28 I HA 0.335 4.506 4.170 0.001 0.000 0.287 28 I C -0.690 175.429 176.117 0.003 0.000 1.023 28 I CA -0.861 60.441 61.300 0.002 0.000 1.083 28 I CB 1.963 39.965 38.000 0.002 0.000 1.245 28 I HN -0.123 nan 8.210 nan 0.000 0.434 29 A N 5.540 128.362 122.820 0.003 0.000 2.276 29 A HA 0.333 4.653 4.320 0.001 0.000 0.300 29 A C 1.227 178.813 177.584 0.003 0.000 1.235 29 A CA -0.539 51.501 52.037 0.004 0.000 0.867 29 A CB 0.274 19.277 19.000 0.005 0.000 1.137 29 A HN 0.936 nan 8.150 nan 0.000 0.527 30 E N 2.639 122.841 120.200 0.003 0.000 2.051 30 E HA -0.159 4.191 4.350 0.001 0.000 0.192 30 E C 0.294 176.896 176.600 0.003 0.000 0.991 30 E CA 0.855 57.256 56.400 0.003 0.000 0.799 30 E CB -0.053 29.648 29.700 0.003 0.000 0.748 30 E HN 0.554 nan 8.360 nan 0.000 0.449 31 N N 0.308 119.010 118.700 0.003 0.000 2.479 31 N HA 0.134 4.875 4.740 0.001 0.000 0.261 31 N C 0.319 175.832 175.510 0.004 0.000 0.979 31 N CA 0.097 53.148 53.050 0.003 0.000 0.930 31 N CB 1.734 40.223 38.487 0.003 0.000 1.172 31 N HN 0.206 nan 8.380 nan 0.000 0.499 32 G N 2.531 111.333 108.800 0.003 0.000 2.535 32 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 32 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 32 G C 1.131 176.033 174.900 0.003 0.000 1.122 32 G CA 0.356 45.457 45.100 0.003 0.000 0.769 32 G HN 0.589 nan 8.290 nan 0.000 0.549 33 N N -0.398 118.304 118.700 0.003 0.000 2.446 33 N HA -0.030 4.710 4.740 0.001 0.000 0.179 33 N C 0.339 175.852 175.510 0.005 0.000 1.054 33 N CA 0.863 53.915 53.050 0.003 0.000 0.905 33 N CB 0.421 38.910 38.487 0.002 0.000 0.973 33 N HN 0.237 nan 8.380 nan 0.000 0.448 34 T N 0.806 115.364 114.554 0.006 0.000 3.223 34 T HA 0.271 4.622 4.350 0.001 0.000 0.334 34 T C -1.524 173.182 174.700 0.010 0.000 0.940 34 T CA -0.376 61.729 62.100 0.009 0.000 1.272 34 T CB -0.157 68.715 68.868 0.008 0.000 0.982 34 T HN -0.304 nan 8.240 nan 0.000 0.512 35 V N 7.669 127.591 119.914 0.013 0.000 2.357 35 V HA 0.539 4.659 4.120 0.001 0.000 0.284 35 V C -2.094 174.011 176.094 0.017 0.000 1.018 35 V CA -2.001 60.307 62.300 0.013 0.000 0.841 35 V CB 1.531 33.361 31.823 0.012 0.000 0.991 35 V HN 0.619 nan 8.190 nan 0.000 0.437 36 P HA 0.314 nan 4.420 nan 0.000 0.271 36 P C -1.001 176.307 177.300 0.014 0.000 1.226 36 P CA 0.060 63.169 63.100 0.016 0.000 0.765 36 P CB 1.031 32.737 31.700 0.010 0.000 0.835 37 I N 2.349 122.930 120.570 0.018 0.000 2.533 37 I HA 0.408 4.579 4.170 0.001 0.000 0.290 37 I C 0.244 176.356 176.117 -0.008 0.000 1.056 37 I CA -0.639 60.669 61.300 0.013 0.000 1.057 37 I CB 2.255 40.274 38.000 0.032 0.000 1.240 37 I HN 0.381 nan 8.210 nan 0.000 0.423 38 E N 5.147 125.333 120.200 -0.023 0.000 2.248 38 E HA 0.663 5.014 4.350 0.001 0.000 0.267 38 E C -1.500 175.066 176.600 -0.056 0.000 0.877 38 E CA -0.602 55.766 56.400 -0.053 0.000 0.759 38 E CB 3.085 32.760 29.700 -0.041 0.000 1.182 38 E HN 0.475 nan 8.360 nan 0.000 0.418 39 V N 0.624 120.481 119.914 -0.095 0.000 2.680 39 V HA 0.719 4.839 4.120 0.001 0.000 0.309 39 V C -0.860 175.193 176.094 -0.070 0.000 1.052 39 V CA -0.813 61.447 62.300 -0.067 0.000 0.908 39 V CB 1.754 33.542 31.823 -0.058 0.000 1.001 39 V HN 0.605 nan 8.190 nan 0.000 0.431 40 K N 2.391 122.760 120.400 -0.051 0.000 2.535 40 K HA 0.847 5.168 4.320 0.001 0.000 0.250 40 K C -0.995 175.565 176.600 -0.066 0.000 0.948 40 K CA -0.221 56.020 56.287 -0.078 0.000 0.796 40 K CB 2.265 34.724 32.500 -0.067 0.000 1.216 40 K HN 1.227 nan 8.250 nan 0.000 0.432 41 A N 4.444 127.201 122.820 -0.105 0.000 2.872 41 A HA 0.381 4.702 4.320 0.001 0.000 0.305 41 A C -2.810 174.706 177.584 -0.113 0.000 1.171 41 A CA -1.338 50.656 52.037 -0.071 0.000 0.782 41 A CB 0.470 19.467 19.000 -0.005 0.000 1.329 41 A HN 0.354 nan 8.150 nan 0.000 0.432 42 P HA 0.277 nan 4.420 nan 0.000 0.262 42 P C 1.257 178.508 177.300 -0.082 0.000 1.182 42 P CA 2.340 65.375 63.100 -0.109 0.000 0.761 42 P CB 0.734 32.389 31.700 -0.075 0.000 0.795 43 G N 1.937 110.682 108.800 -0.093 0.000 2.176 43 G HA2 -0.185 3.775 3.960 0.001 0.000 0.253 43 G HA3 -0.185 3.775 3.960 0.001 0.000 0.253 43 G C 0.421 175.305 174.900 -0.025 0.000 0.979 43 G CA -0.033 45.037 45.100 -0.051 0.000 0.641 43 G HN 0.852 nan 8.290 nan 0.000 0.530 44 A N 0.198 122.998 122.820 -0.033 0.000 2.425 44 A HA 0.696 5.017 4.320 0.001 0.000 0.249 44 A C 1.787 179.457 177.584 0.144 0.000 1.084 44 A CA 0.682 52.754 52.037 0.058 0.000 0.781 44 A CB 0.843 19.905 19.000 0.103 0.000 1.019 44 A HN 1.572 nan 8.150 nan 0.000 0.490 45 V N -0.211 119.798 119.914 0.159 0.000 2.535 45 V HA 0.454 4.574 4.120 0.001 0.000 0.246 45 V C 0.875 177.153 176.094 0.306 0.000 1.045 45 V CA 1.251 63.669 62.300 0.196 0.000 1.058 45 V CB -1.241 30.641 31.823 0.098 0.000 0.689 45 V HN 1.624 nan 8.190 nan 0.000 0.461 46 A N -0.280 122.735 122.820 0.325 0.000 2.520 46 A HA 0.821 5.142 4.320 0.001 0.000 0.298 46 A C -1.083 176.786 177.584 0.475 0.000 1.051 46 A CA -0.609 51.650 52.037 0.371 0.000 0.690 46 A CB 1.509 20.719 19.000 0.350 0.000 1.281 46 A HN 0.320 nan 8.150 nan 0.000 0.402 47 I N 2.290 123.114 120.570 0.424 0.000 2.389 47 I HA 0.434 4.605 4.170 0.001 0.000 0.288 47 I C -0.130 176.102 176.117 0.193 0.000 0.999 47 I CA -0.194 61.316 61.300 0.349 0.000 1.129 47 I CB 1.824 40.028 38.000 0.340 0.000 1.288 47 I HN 0.797 nan 8.210 nan 0.000 0.444 48 M N 6.905 126.457 119.600 -0.079 0.000 2.363 48 M HA 0.556 5.036 4.480 0.001 0.000 0.343 48 M C -1.806 174.423 176.300 -0.118 0.000 1.165 48 M CA -0.753 54.379 55.300 -0.280 0.000 1.046 48 M CB 1.991 34.055 32.600 -0.894 0.000 1.648 48 M HN 0.503 nan 8.290 nan 0.000 0.452 49 L N 5.915 127.107 121.223 -0.053 0.000 2.333 49 L HA 0.661 5.001 4.340 0.001 0.000 0.280 49 L C -1.833 175.016 176.870 -0.036 0.000 1.004 49 L CA -0.254 54.591 54.840 0.008 0.000 0.820 49 L CB 1.643 43.773 42.059 0.117 0.000 1.247 49 L HN 0.740 nan 8.230 nan 0.000 0.416 50 L N 4.381 125.586 121.223 -0.030 0.000 2.354 50 L HA 0.881 5.222 4.340 0.001 0.000 0.269 50 L C -0.347 176.516 176.870 -0.012 0.000 1.005 50 L CA -0.930 53.892 54.840 -0.032 0.000 0.819 50 L CB 2.024 44.058 42.059 -0.041 0.000 1.311 50 L HN 0.682 nan 8.230 nan 0.000 0.423 51 A N 1.111 123.923 122.820 -0.012 0.000 2.399 51 A HA 0.661 4.981 4.320 0.001 0.000 0.327 51 A C 0.727 178.307 177.584 -0.007 0.000 1.367 51 A CA -0.148 51.886 52.037 -0.006 0.000 0.842 51 A CB 1.106 20.104 19.000 -0.004 0.000 1.142 51 A HN 0.885 nan 8.150 nan 0.000 0.495 52 A N 1.818 124.636 122.820 -0.004 0.000 2.125 52 A HA 0.170 4.490 4.320 0.001 0.000 0.219 52 A C 1.717 179.299 177.584 -0.003 0.000 1.156 52 A CA 1.849 53.884 52.037 -0.003 0.000 0.671 52 A CB -0.153 18.846 19.000 -0.000 0.000 0.794 52 A HN 1.256 nan 8.150 nan 0.000 0.459 53 G N -1.191 107.608 108.800 -0.002 0.000 3.159 53 G HA2 0.148 4.108 3.960 0.001 0.000 0.232 53 G HA3 0.148 4.108 3.960 0.001 0.000 0.232 53 G C 0.178 175.077 174.900 -0.003 0.000 1.116 53 G CA -0.367 44.732 45.100 -0.002 0.000 0.767 53 G HN 0.335 nan 8.290 nan 0.000 0.547 54 N N 0.906 119.603 118.700 -0.005 0.000 2.530 54 N HA 0.290 5.031 4.740 0.001 0.000 0.277 54 N C -1.514 173.991 175.510 -0.007 0.000 1.168 54 N CA -1.846 51.200 53.050 -0.006 0.000 0.979 54 N CB 1.820 40.302 38.487 -0.008 0.000 1.141 54 N HN -0.187 nan 8.380 nan 0.000 0.459 55 P HA -0.135 nan 4.420 nan 0.000 0.215 55 P C -0.212 177.082 177.300 -0.010 0.000 1.157 55 P CA 1.344 64.439 63.100 -0.008 0.000 0.874 55 P CB 0.372 32.067 31.700 -0.007 0.000 0.790 56 E N -1.028 119.164 120.200 -0.013 0.000 2.173 56 E HA 0.140 4.491 4.350 0.001 0.000 0.249 56 E C -1.808 174.781 176.600 -0.020 0.000 0.923 56 E CA -2.056 54.334 56.400 -0.017 0.000 0.754 56 E CB 0.738 30.427 29.700 -0.018 0.000 1.177 56 E HN 0.049 nan 8.360 nan 0.000 0.430 57 P HA -0.073 nan 4.420 nan 0.000 0.218 57 P C -0.044 177.237 177.300 -0.031 0.000 1.149 57 P CA 0.450 63.538 63.100 -0.021 0.000 0.817 57 P CB 0.149 31.838 31.700 -0.018 0.000 0.785 58 A N -0.305 122.491 122.820 -0.041 0.000 2.520 58 A HA 0.153 4.474 4.320 0.001 0.000 0.245 58 A C 1.286 178.836 177.584 -0.056 0.000 1.072 58 A CA 0.195 52.197 52.037 -0.058 0.000 0.761 58 A CB -0.005 18.954 19.000 -0.068 0.000 1.004 58 A HN -0.032 nan 8.150 nan 0.000 0.499 59 V N 1.796 121.674 119.914 -0.061 0.000 2.721 59 V HA 0.527 4.647 4.120 0.001 0.000 0.236 59 V C 1.033 177.065 176.094 -0.102 0.000 1.116 59 V CA 1.464 63.732 62.300 -0.054 0.000 1.148 59 V CB -0.519 31.295 31.823 -0.014 0.000 0.886 59 V HN 1.352 nan 8.190 nan 0.000 0.490 60 A N -0.811 121.928 122.820 -0.135 0.000 2.605 60 A HA 0.679 4.999 4.320 0.001 0.000 0.294 60 A C -0.812 176.598 177.584 -0.291 0.000 1.062 60 A CA -0.274 51.592 52.037 -0.285 0.000 0.682 60 A CB 1.505 20.219 19.000 -0.477 0.000 1.278 60 A HN 0.097 nan 8.150 nan 0.000 0.410 61 T N 1.494 115.827 114.554 -0.369 0.000 2.809 61 T HA 0.584 4.935 4.350 0.001 0.000 0.284 61 T C -1.167 173.318 174.700 -0.359 0.000 0.992 61 T CA 0.113 62.059 62.100 -0.257 0.000 0.957 61 T CB 0.169 68.940 68.868 -0.162 0.000 0.942 61 T HN 0.338 nan 8.240 nan 0.000 0.439 62 F N 3.404 123.255 119.950 -0.165 0.000 2.334 62 F HA 0.350 4.877 4.527 0.000 0.000 0.367 62 F C 0.963 176.501 175.800 -0.437 0.000 1.115 62 F CA -0.882 56.915 58.000 -0.338 0.000 1.116 62 F CB 0.735 39.483 39.000 -0.421 0.000 1.230 62 F HN 0.411 nan 8.300 nan 0.000 0.484 63 N N 4.477 123.042 118.700 -0.224 0.000 2.422 63 N HA 0.244 4.985 4.740 0.001 0.000 0.266 63 N C -1.283 174.076 175.510 -0.251 0.000 1.007 63 N CA -0.279 52.676 53.050 -0.158 0.000 0.941 63 N CB 0.634 39.099 38.487 -0.038 0.000 1.115 63 N HN 0.292 nan 8.380 nan 0.000 0.492 64 F N 1.389 121.403 119.950 0.105 0.000 2.411 64 F HA 0.374 4.901 4.527 0.000 0.000 0.350 64 F C 1.490 177.323 175.800 0.054 0.000 1.114 64 F CA -0.497 57.549 58.000 0.077 0.000 1.135 64 F CB 1.186 40.223 39.000 0.062 0.000 1.120 64 F HN 0.340 nan 8.300 nan 0.000 0.495 65 G N 2.826 111.743 108.800 0.194 0.000 2.557 65 G HA2 0.378 4.338 3.960 0.001 0.000 0.292 65 G HA3 0.378 4.338 3.960 0.001 0.000 0.292 65 G C -1.859 173.110 174.900 0.115 0.000 1.237 65 G CA -1.275 43.897 45.100 0.120 0.000 0.978 65 G HN 0.430 nan 8.290 nan 0.000 0.498 66 P HA 0.017 nan 4.420 nan 0.000 0.220 66 P C 1.493 178.825 177.300 0.053 0.000 1.148 66 P CA 1.432 64.567 63.100 0.058 0.000 0.803 66 P CB 0.297 32.021 31.700 0.041 0.000 0.782 67 A N -0.884 121.972 122.820 0.059 0.000 2.275 67 A HA 0.451 4.771 4.320 0.001 0.000 0.212 67 A C 1.185 178.805 177.584 0.060 0.000 1.201 67 A CA 0.109 52.176 52.037 0.050 0.000 0.843 67 A CB -0.798 18.228 19.000 0.043 0.000 0.873 67 A HN 0.216 nan 8.150 nan 0.000 0.492 68 A N -0.348 122.525 122.820 0.088 0.000 2.477 68 A HA 0.526 4.847 4.320 0.001 0.000 0.246 68 A C 1.346 178.954 177.584 0.040 0.000 1.078 68 A CA 0.325 52.423 52.037 0.103 0.000 0.770 68 A CB 0.250 19.374 19.000 0.206 0.000 1.011 68 A HN 1.029 nan 8.150 nan 0.000 0.494 69 A N 1.986 124.817 122.820 0.019 0.000 2.072 69 A HA 0.368 4.689 4.320 0.001 0.000 0.216 69 A C 0.496 178.053 177.584 -0.046 0.000 1.156 69 A CA 1.439 53.471 52.037 -0.009 0.000 0.701 69 A CB -0.354 18.643 19.000 -0.004 0.000 0.816 69 A HN 1.005 nan 8.150 nan 0.000 0.458 70 D N -4.110 116.238 120.400 -0.086 0.000 2.713 70 D HA 0.402 5.042 4.640 0.001 0.000 0.306 70 D C -0.949 175.140 176.300 -0.351 0.000 1.299 70 D CA -0.650 53.250 54.000 -0.168 0.000 0.823 70 D CB 0.128 40.851 40.800 -0.128 0.000 1.353 70 D HN -0.189 nan 8.370 nan 0.000 0.447 71 Q N -0.366 119.118 119.800 -0.528 0.000 2.640 71 Q HA 0.321 4.662 4.340 0.001 0.000 0.389 71 Q C -0.760 174.789 176.000 -0.751 0.000 1.012 71 Q CA -0.236 54.858 55.803 -1.183 0.000 1.060 71 Q CB 0.596 28.738 28.738 -0.994 0.000 1.332 71 Q HN 0.276 nan 8.270 nan 0.000 0.418 72 R N 0.309 120.589 120.500 -0.367 0.000 2.460 72 R HA 0.827 5.168 4.340 0.001 0.000 0.303 72 R C -1.256 175.063 176.300 0.032 0.000 0.968 72 R CA -0.408 55.617 56.100 -0.125 0.000 0.889 72 R CB 0.935 31.180 30.300 -0.092 0.000 1.123 72 R HN 0.249 nan 8.270 nan 0.000 0.455 73 A N 2.652 125.428 122.820 -0.073 0.000 2.455 73 A HA 0.763 5.083 4.320 0.001 0.000 0.300 73 A C -1.595 175.806 177.584 -0.306 0.000 1.040 73 A CA -0.558 51.322 52.037 -0.260 0.000 0.697 73 A CB 1.899 20.400 19.000 -0.832 0.000 1.265 73 A HN 0.825 nan 8.150 nan 0.000 0.407 74 A N 0.969 123.692 122.820 -0.162 0.000 2.401 74 A HA 0.977 5.298 4.320 0.001 0.000 0.310 74 A C -0.192 177.406 177.584 0.023 0.000 1.075 74 A CA -0.122 51.870 52.037 -0.075 0.000 0.746 74 A CB 1.834 20.816 19.000 -0.030 0.000 1.277 74 A HN 1.612 nan 8.150 nan 0.000 0.425 75 T N -0.065 114.527 114.554 0.064 0.000 2.671 75 T HA 0.632 4.983 4.350 0.001 0.000 0.300 75 T C -1.315 173.429 174.700 0.073 0.000 1.238 75 T CA -0.564 61.606 62.100 0.118 0.000 1.020 75 T CB 1.139 70.160 68.868 0.255 0.000 1.503 75 T HN 0.721 nan 8.240 nan 0.000 0.497 76 R N 1.005 121.543 120.500 0.064 0.000 2.599 76 R HA 0.775 5.115 4.340 0.001 0.000 0.295 76 R C -0.619 175.704 176.300 0.038 0.000 0.963 76 R CA -0.699 55.426 56.100 0.041 0.000 0.883 76 R CB 1.655 31.972 30.300 0.028 0.000 1.171 76 R HN 0.673 nan 8.270 nan 0.000 0.450 77 I N -1.738 118.850 120.570 0.030 0.000 3.042 77 I HA 0.624 4.794 4.170 0.001 0.000 0.310 77 I C -1.004 175.121 176.117 0.013 0.000 1.117 77 I CA -1.429 59.885 61.300 0.023 0.000 1.003 77 I CB 2.453 40.471 38.000 0.030 0.000 1.228 77 I HN 0.399 nan 8.210 nan 0.000 0.443 78 R N 3.666 124.169 120.500 0.007 0.000 2.346 78 R HA 0.723 5.063 4.340 0.001 0.000 0.311 78 R C -1.334 174.967 176.300 0.002 0.000 0.983 78 R CA -0.585 55.516 56.100 0.003 0.000 0.880 78 R CB 1.666 31.965 30.300 -0.001 0.000 1.100 78 R HN 0.545 nan 8.270 nan 0.000 0.453 79 L N 2.346 123.570 121.223 0.002 0.000 2.343 79 L HA 0.386 4.727 4.340 0.001 0.000 0.278 79 L C 1.016 177.886 176.870 0.000 0.000 0.996 79 L CA -0.561 54.280 54.840 0.002 0.000 0.831 79 L CB 1.951 44.011 42.059 0.003 0.000 1.232 79 L HN 0.837 nan 8.230 nan 0.000 0.413 80 A N 3.274 126.093 122.820 -0.001 0.000 1.940 80 A HA -0.089 4.232 4.320 0.001 0.000 0.219 80 A C 0.829 178.413 177.584 -0.000 0.000 1.176 80 A CA 1.565 53.601 52.037 -0.001 0.000 0.631 80 A CB -0.083 18.916 19.000 -0.002 0.000 0.814 80 A HN 0.776 nan 8.150 nan 0.000 0.446 81 Q N -2.809 116.991 119.800 0.000 0.000 2.738 81 Q HA 0.217 4.557 4.340 0.001 0.000 0.301 81 Q C -1.026 174.975 176.000 0.001 0.000 0.901 81 Q CA -0.425 55.378 55.803 0.001 0.000 0.756 81 Q CB -0.419 28.319 28.738 0.000 0.000 1.463 81 Q HN 0.046 nan 8.270 nan 0.000 0.432 82 T N 2.643 117.198 114.554 0.001 0.000 2.830 82 T HA 0.112 4.462 4.350 0.001 0.000 0.282 82 T C -0.013 174.688 174.700 0.002 0.000 1.024 82 T CA 1.529 63.630 62.100 0.002 0.000 1.144 82 T CB -0.321 68.548 68.868 0.002 0.000 1.035 82 T HN 0.563 nan 8.240 nan 0.000 0.507 83 Q N 1.380 121.182 119.800 0.002 0.000 2.874 83 Q HA 0.349 4.690 4.340 0.001 0.000 0.303 83 Q C -2.187 173.815 176.000 0.003 0.000 0.876 83 Q CA -1.099 54.706 55.803 0.002 0.000 0.765 83 Q CB 0.849 29.588 28.738 0.002 0.000 1.478 83 Q HN 0.322 nan 8.270 nan 0.000 0.434 84 D N 0.722 121.124 120.400 0.003 0.000 2.277 84 D HA 0.434 5.074 4.640 0.001 0.000 0.249 84 D C -0.900 175.403 176.300 0.005 0.000 1.134 84 D CA -0.044 53.959 54.000 0.005 0.000 0.863 84 D CB 1.698 42.501 40.800 0.005 0.000 1.143 84 D HN 0.353 nan 8.370 nan 0.000 0.458 85 V N 4.446 124.364 119.914 0.006 0.000 2.407 85 V HA 0.356 4.476 4.120 0.001 0.000 0.278 85 V C 0.387 176.487 176.094 0.009 0.000 1.037 85 V CA -0.577 61.728 62.300 0.008 0.000 0.900 85 V CB 1.032 32.861 31.823 0.011 0.000 0.983 85 V HN 0.408 nan 8.190 nan 0.000 0.459 86 I N 4.170 124.744 120.570 0.007 0.000 2.378 86 I HA 0.706 4.877 4.170 0.001 0.000 0.291 86 I C 0.251 176.373 176.117 0.009 0.000 0.992 86 I CA -0.433 60.872 61.300 0.009 0.000 1.154 86 I CB 1.765 39.768 38.000 0.004 0.000 1.315 86 I HN 0.666 nan 8.210 nan 0.000 0.448 87 A N 7.761 130.594 122.820 0.021 0.000 2.330 87 A HA 0.900 5.221 4.320 0.001 0.000 0.327 87 A C -0.875 176.739 177.584 0.050 0.000 1.155 87 A CA -0.485 51.571 52.037 0.031 0.000 0.803 87 A CB 0.881 19.905 19.000 0.040 0.000 1.208 87 A HN 0.694 nan 8.150 nan 0.000 0.477 88 L N 1.928 123.185 121.223 0.056 0.000 2.349 88 L HA 0.683 5.023 4.340 0.001 0.000 0.278 88 L C 0.200 177.252 176.870 0.304 0.000 0.996 88 L CA -0.492 54.446 54.840 0.163 0.000 0.825 88 L CB 2.025 44.185 42.059 0.170 0.000 1.243 88 L HN 0.747 nan 8.230 nan 0.000 0.412 89 A N 3.495 126.484 122.820 0.281 0.000 2.258 89 A HA 0.513 4.833 4.320 0.001 0.000 0.316 89 A C -0.489 177.228 177.584 0.222 0.000 1.279 89 A CA -0.556 51.644 52.037 0.272 0.000 0.876 89 A CB 0.826 19.918 19.000 0.154 0.000 1.170 89 A HN 0.679 nan 8.150 nan 0.000 0.520 90 K N 3.720 124.245 120.400 0.209 0.000 2.201 90 K HA 0.488 4.808 4.320 0.001 0.000 0.278 90 K C -0.232 176.371 176.600 0.004 0.000 1.027 90 K CA -0.580 55.679 56.287 -0.046 0.000 0.909 90 K CB 0.482 32.750 32.500 -0.388 0.000 1.062 90 K HN 0.691 nan 8.250 nan 0.000 0.465 91 M N 2.325 121.911 119.600 -0.023 0.000 2.369 91 M HA 0.225 4.706 4.480 0.001 0.000 0.291 91 M C 1.352 177.640 176.300 -0.020 0.000 1.178 91 M CA -0.215 55.082 55.300 -0.006 0.000 0.996 91 M CB 0.593 33.189 32.600 -0.007 0.000 1.472 91 M HN 0.809 nan 8.290 nan 0.000 0.496 92 A N 0.784 123.600 122.820 -0.007 0.000 1.948 92 A HA -0.195 4.126 4.320 0.001 0.000 0.220 92 A C 1.251 178.823 177.584 -0.020 0.000 1.177 92 A CA 2.255 54.287 52.037 -0.008 0.000 0.636 92 A CB -0.998 18.001 19.000 -0.001 0.000 0.815 92 A HN 0.886 nan 8.150 nan 0.000 0.449 93 D N -2.246 118.140 120.400 -0.023 0.000 2.363 93 D HA 0.262 4.903 4.640 0.001 0.000 0.226 93 D C 1.194 177.469 176.300 -0.043 0.000 1.020 93 D CA 0.995 54.979 54.000 -0.027 0.000 0.892 93 D CB -0.664 40.123 40.800 -0.021 0.000 0.900 93 D HN 0.864 nan 8.370 nan 0.000 0.531 94 G N 0.076 108.838 108.800 -0.063 0.000 2.176 94 G HA2 -0.282 3.678 3.960 0.001 0.000 0.253 94 G HA3 -0.282 3.678 3.960 0.001 0.000 0.253 94 G C 0.368 175.204 174.900 -0.107 0.000 0.979 94 G CA 0.401 45.440 45.100 -0.102 0.000 0.641 94 G HN 0.846 nan 8.290 nan 0.000 0.530 95 S N -0.819 114.840 115.700 -0.069 0.000 2.592 95 S HA 0.721 5.192 4.470 0.001 0.000 0.271 95 S C 0.026 174.594 174.600 -0.054 0.000 1.326 95 S CA -0.103 58.066 58.200 -0.051 0.000 1.024 95 S CB 2.612 65.797 63.200 -0.025 0.000 0.921 95 S HN 1.096 nan 8.310 nan 0.000 0.527 96 V N 2.442 122.340 119.914 -0.026 0.000 2.656 96 V HA 0.633 4.754 4.120 0.001 0.000 0.307 96 V C -0.010 176.118 176.094 0.057 0.000 1.051 96 V CA -0.753 61.557 62.300 0.018 0.000 0.893 96 V CB 1.696 33.540 31.823 0.034 0.000 0.999 96 V HN 1.031 nan 8.190 nan 0.000 0.426 97 V N 1.753 121.716 119.914 0.082 0.000 2.769 97 V HA 0.779 4.899 4.120 0.001 0.000 0.312 97 V C -0.562 175.585 176.094 0.090 0.000 1.058 97 V CA -0.856 61.486 62.300 0.070 0.000 0.952 97 V CB 1.722 33.574 31.823 0.049 0.000 1.019 97 V HN 0.915 nan 8.190 nan 0.000 0.445 98 K N 2.501 122.941 120.400 0.066 0.000 2.324 98 K HA 0.865 5.185 4.320 0.001 0.000 0.253 98 K C -0.828 175.798 176.600 0.043 0.000 0.932 98 K CA -0.339 55.985 56.287 0.061 0.000 0.799 98 K CB 1.980 34.514 32.500 0.055 0.000 1.154 98 K HN 1.297 nan 8.250 nan 0.000 0.425 99 A N 3.432 126.275 122.820 0.039 0.000 2.414 99 A HA 0.517 4.837 4.320 0.001 0.000 0.306 99 A C -1.542 176.055 177.584 0.022 0.000 1.054 99 A CA -0.642 51.410 52.037 0.026 0.000 0.724 99 A CB 1.925 20.939 19.000 0.023 0.000 1.267 99 A HN 0.731 nan 8.150 nan 0.000 0.418 100 Q N -0.022 119.788 119.800 0.017 0.000 2.379 100 Q HA 0.733 5.074 4.340 0.001 0.000 0.278 100 Q C -1.391 174.615 176.000 0.010 0.000 1.068 100 Q CA -0.423 55.389 55.803 0.014 0.000 0.816 100 Q CB 2.585 31.331 28.738 0.014 0.000 1.387 100 Q HN 0.841 nan 8.270 nan 0.000 0.413 101 T N 0.773 115.332 114.554 0.009 0.000 2.957 101 T HA 0.337 4.688 4.350 0.001 0.000 0.336 101 T C -1.462 173.241 174.700 0.006 0.000 1.462 101 T CA -0.323 61.782 62.100 0.007 0.000 1.073 101 T CB 1.728 70.600 68.868 0.006 0.000 1.319 101 T HN 0.508 nan 8.240 nan 0.000 0.485 102 T N 3.180 117.737 114.554 0.005 0.000 2.749 102 T HA 0.504 4.854 4.350 0.001 0.000 0.295 102 T C -0.149 174.553 174.700 0.004 0.000 0.936 102 T CA -0.322 61.781 62.100 0.005 0.000 1.060 102 T CB 0.547 69.417 68.868 0.004 0.000 0.904 102 T HN 0.427 nan 8.240 nan 0.000 0.500 103 V N 5.354 125.270 119.914 0.004 0.000 2.350 103 V HA 0.321 4.442 4.120 0.001 0.000 0.276 103 V C 0.416 176.512 176.094 0.003 0.000 1.028 103 V CA -0.923 61.380 62.300 0.004 0.000 0.860 103 V CB 1.135 32.961 31.823 0.005 0.000 0.990 103 V HN 0.732 nan 8.190 nan 0.000 0.453 104 K N 3.176 123.578 120.400 0.003 0.000 2.270 104 K HA 0.563 4.884 4.320 0.001 0.000 0.276 104 K C -0.812 175.790 176.600 0.003 0.000 1.023 104 K CA -0.201 56.087 56.287 0.003 0.000 0.955 104 K CB 1.413 33.914 32.500 0.002 0.000 0.975 104 K HN 0.492 nan 8.250 nan 0.000 0.471 105 V N 3.071 122.986 119.914 0.002 0.000 2.483 105 V HA 0.091 4.211 4.120 0.001 0.000 0.297 105 V C 0.577 176.672 176.094 0.002 0.000 1.027 105 V CA -0.596 61.706 62.300 0.002 0.000 0.855 105 V CB 1.633 33.457 31.823 0.002 0.000 0.995 105 V HN 0.925 nan 8.190 nan 0.000 0.424 106 T N 4.437 118.992 114.554 0.002 0.000 2.735 106 T HA 0.228 4.579 4.350 0.001 0.000 0.256 106 T C 0.739 175.439 174.700 0.001 0.000 1.042 106 T CA 1.187 63.288 62.100 0.002 0.000 1.147 106 T CB 0.005 68.874 68.868 0.002 0.000 0.865 106 T HN 0.451 nan 8.240 nan 0.000 0.421 107 I N 2.387 122.958 120.570 0.001 0.000 2.291 107 I HA 0.341 4.511 4.170 0.001 0.000 0.290 107 I C 1.007 177.125 176.117 0.001 0.000 1.050 107 I CA -0.828 60.473 61.300 0.001 0.000 1.245 107 I CB 0.701 38.701 38.000 0.001 0.000 1.405 107 I HN 0.162 nan 8.210 nan 0.000 0.478 108 G N 4.566 113.366 108.800 0.001 0.000 2.391 108 G HA2 0.285 4.245 3.960 0.001 0.000 0.234 108 G HA3 0.285 4.245 3.960 0.001 0.000 0.234 108 G C 0.655 175.555 174.900 0.000 0.000 1.284 108 G CA -0.191 44.909 45.100 0.000 0.000 0.873 108 G HN 0.738 nan 8.290 nan 0.000 0.549 109 G N 0.000 108.800 108.800 0.000 0.000 5.446 109 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 109 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 109 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925