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 2c7c_1_O DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.110 176.117 -0.011 0.000 1.063 3 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 3 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 4 R N 2.707 123.199 120.500 -0.012 0.000 3.107 4 R HA 0.617 4.957 4.340 0.000 0.000 0.251 4 R C -3.000 173.292 176.300 -0.013 0.000 1.818 4 R CA -1.195 54.901 56.100 -0.008 0.000 1.228 4 R CB 0.572 30.870 30.300 -0.003 0.000 1.459 4 R HN 0.708 nan 8.270 nan 0.000 0.520 5 P HA 0.046 nan 4.420 nan 0.000 0.267 5 P C -0.559 176.728 177.300 -0.022 0.000 1.205 5 P CA -0.371 62.712 63.100 -0.029 0.000 0.765 5 P CB 0.775 32.456 31.700 -0.032 0.000 0.828 6 L N 6.156 127.346 121.223 -0.055 0.000 2.512 6 L HA 0.182 4.522 4.340 0.000 0.000 0.247 6 L C -0.048 176.709 176.870 -0.187 0.000 1.204 6 L CA 0.007 54.809 54.840 -0.064 0.000 1.153 6 L CB -2.248 39.761 42.059 -0.083 0.000 1.415 6 L HN 0.819 nan 8.230 nan 0.000 0.406 7 H N 0.700 119.764 119.070 -0.010 0.000 3.798 7 H HA -0.249 4.307 4.556 0.000 0.000 0.255 7 H C 0.611 175.934 175.328 -0.007 0.000 0.629 7 H CA 0.755 56.798 56.048 -0.007 0.000 0.740 7 H CB -1.050 28.709 29.762 -0.005 0.000 1.253 7 H HN 0.681 nan 8.280 nan 0.000 0.290 8 D N -0.891 119.592 120.400 0.139 0.000 2.673 8 D HA -0.274 4.366 4.640 0.000 0.000 0.186 8 D C -0.044 176.259 176.300 0.005 0.000 1.079 8 D CA 2.124 56.165 54.000 0.068 0.000 1.050 8 D CB -0.192 40.661 40.800 0.089 0.000 1.118 8 D HN 0.831 nan 8.370 nan 0.000 0.426 9 R N 0.053 120.535 120.500 -0.029 0.000 2.582 9 R HA 0.575 4.915 4.340 0.000 0.000 0.271 9 R C 0.044 176.322 176.300 -0.037 0.000 1.078 9 R CA -0.346 55.723 56.100 -0.051 0.000 1.127 9 R CB 0.688 30.942 30.300 -0.076 0.000 1.038 9 R HN 0.089 nan 8.270 nan 0.000 0.500 10 V N 3.031 122.912 119.914 -0.054 0.000 2.789 10 V HA 0.497 4.617 4.120 0.000 0.000 0.311 10 V C 0.176 176.221 176.094 -0.081 0.000 1.073 10 V CA -0.832 61.435 62.300 -0.055 0.000 0.921 10 V CB 2.308 34.100 31.823 -0.051 0.000 1.009 10 V HN 0.555 nan 8.190 nan 0.000 0.426 11 I N 4.728 125.258 120.570 -0.067 0.000 2.378 11 I HA 0.719 4.889 4.170 0.000 0.000 0.291 11 I C -0.461 175.614 176.117 -0.069 0.000 0.992 11 I CA -0.825 60.430 61.300 -0.075 0.000 1.154 11 I CB 1.841 39.808 38.000 -0.055 0.000 1.315 11 I HN 0.548 nan 8.210 nan 0.000 0.448 12 V N 3.376 123.235 119.914 -0.091 0.000 3.078 12 V HA 0.602 4.722 4.120 0.000 0.000 0.311 12 V C -0.827 175.237 176.094 -0.049 0.000 1.138 12 V CA -1.032 61.230 62.300 -0.063 0.000 1.007 12 V CB 2.125 33.906 31.823 -0.071 0.000 1.045 12 V HN 0.811 nan 8.190 nan 0.000 0.432 13 K N 2.370 122.763 120.400 -0.011 0.000 2.227 13 K HA 0.539 4.859 4.320 0.000 0.000 0.280 13 K C -0.139 176.490 176.600 0.050 0.000 1.041 13 K CA -0.659 55.633 56.287 0.007 0.000 0.905 13 K CB 1.789 34.296 32.500 0.011 0.000 1.068 13 K HN 0.820 nan 8.250 nan 0.000 0.470 14 R N 3.054 123.597 120.500 0.072 0.000 2.537 14 R HA 0.038 4.378 4.340 0.000 0.000 0.280 14 R C -0.346 176.010 176.300 0.094 0.000 1.058 14 R CA 0.054 56.243 56.100 0.149 0.000 1.057 14 R CB 0.627 31.032 30.300 0.175 0.000 0.973 14 R HN 0.657 nan 8.270 nan 0.000 0.438 15 K N 2.192 122.645 120.400 0.089 0.000 2.140 15 K HA 0.062 4.382 4.320 0.000 0.000 0.237 15 K C -0.003 176.619 176.600 0.037 0.000 1.045 15 K CA -0.614 55.702 56.287 0.049 0.000 0.896 15 K CB 0.313 32.836 32.500 0.037 0.000 1.122 15 K HN 0.524 nan 8.250 nan 0.000 0.503 16 E N 1.073 121.286 120.200 0.022 0.000 2.481 16 E HA -0.059 4.291 4.350 0.000 0.000 0.263 16 E C -0.548 176.058 176.600 0.010 0.000 0.992 16 E CA 0.228 56.637 56.400 0.015 0.000 0.938 16 E CB 0.477 30.182 29.700 0.009 0.000 0.933 16 E HN 0.153 nan 8.360 nan 0.000 0.453 17 V N 4.590 124.510 119.914 0.011 0.000 2.405 17 V HA -0.007 4.113 4.120 0.000 0.000 0.264 17 V C 0.221 176.314 176.094 -0.002 0.000 1.048 17 V CA 0.201 62.505 62.300 0.006 0.000 0.966 17 V CB -0.737 31.094 31.823 0.012 0.000 1.015 17 V HN 0.714 nan 8.190 nan 0.000 0.477 18 E N 2.358 122.552 120.200 -0.010 0.000 7.423 18 E HA -0.151 4.199 4.350 0.000 0.000 0.390 18 E C -0.120 176.474 176.600 -0.011 0.000 0.628 18 E CA 0.313 56.705 56.400 -0.014 0.000 1.042 18 E CB -0.366 29.328 29.700 -0.010 0.000 0.940 18 E HN 0.753 nan 8.360 nan 0.000 0.271 19 T N 4.372 118.918 114.554 -0.014 0.000 3.162 19 T HA 0.060 4.410 4.350 0.000 0.000 0.264 19 T C 0.972 175.667 174.700 -0.008 0.000 0.959 19 T CA -0.051 62.043 62.100 -0.010 0.000 1.118 19 T CB 0.082 68.942 68.868 -0.013 0.000 0.979 19 T HN 0.261 nan 8.240 nan 0.000 0.679 20 K N 1.335 121.731 120.400 -0.006 0.000 2.616 20 K HA -0.021 4.299 4.320 0.000 0.000 0.192 20 K C 1.682 178.279 176.600 -0.004 0.000 1.031 20 K CA 0.331 56.615 56.287 -0.005 0.000 1.004 20 K CB 0.116 32.614 32.500 -0.003 0.000 0.810 20 K HN 0.542 nan 8.250 nan 0.000 0.497 21 S N -1.817 113.880 115.700 -0.005 0.000 2.819 21 S HA 0.275 4.745 4.470 0.000 0.000 0.249 21 S C 1.309 175.906 174.600 -0.005 0.000 1.030 21 S CA -0.261 57.936 58.200 -0.004 0.000 1.052 21 S CB 0.860 64.058 63.200 -0.003 0.000 1.017 21 S HN 0.153 nan 8.310 nan 0.000 0.576 22 A N 1.273 124.089 122.820 -0.007 0.000 2.277 22 A HA 0.395 4.715 4.320 0.000 0.000 0.208 22 A C 1.902 179.482 177.584 -0.007 0.000 1.202 22 A CA 0.833 52.866 52.037 -0.008 0.000 0.762 22 A CB -1.179 17.815 19.000 -0.011 0.000 0.770 22 A HN 0.681 nan 8.150 nan 0.000 0.487 23 G N -1.407 107.389 108.800 -0.006 0.000 2.448 23 G HA2 0.323 4.283 3.960 0.000 0.000 0.218 23 G HA3 0.323 4.283 3.960 0.000 0.000 0.218 23 G C 1.131 176.028 174.900 -0.004 0.000 1.135 23 G CA 0.937 46.034 45.100 -0.005 0.000 0.784 23 G HN 1.512 nan 8.290 nan 0.000 0.543 24 G N -0.021 108.776 108.800 -0.004 0.000 2.130 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.222 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.222 24 G C 1.167 176.065 174.900 -0.003 0.000 1.694 24 G CA 0.077 45.175 45.100 -0.004 0.000 1.432 24 G HN 0.250 nan 8.290 nan 0.000 0.476 25 I N 1.816 122.385 120.570 -0.003 0.000 2.202 25 I HA 0.032 4.202 4.170 0.000 0.000 0.242 25 I C 1.411 177.527 176.117 -0.002 0.000 1.091 25 I CA 0.778 62.077 61.300 -0.002 0.000 1.368 25 I CB -0.321 37.678 38.000 -0.002 0.000 1.058 25 I HN 0.128 nan 8.210 nan 0.000 0.410 26 V N 3.168 123.080 119.914 -0.003 0.000 2.572 26 V HA -0.017 4.103 4.120 0.000 0.000 0.291 26 V C 0.219 176.312 176.094 -0.003 0.000 1.039 26 V CA -0.178 62.121 62.300 -0.003 0.000 1.055 26 V CB 1.087 32.909 31.823 -0.003 0.000 0.969 26 V HN 0.166 nan 8.190 nan 0.000 0.482 27 L N 5.334 126.556 121.223 -0.003 0.000 2.416 27 L HA 0.480 4.820 4.340 0.000 0.000 0.272 27 L C 0.298 177.166 176.870 -0.003 0.000 1.161 27 L CA 0.719 55.558 54.840 -0.003 0.000 0.845 27 L CB 1.296 43.353 42.059 -0.002 0.000 1.119 27 L HN 0.812 nan 8.230 nan 0.000 0.464 28 T N 3.046 117.598 114.554 -0.004 0.000 2.906 28 T HA 0.684 5.034 4.350 0.000 0.000 0.295 28 T C 0.050 174.747 174.700 -0.004 0.000 1.075 28 T CA -0.020 62.077 62.100 -0.004 0.000 1.005 28 T CB 1.358 70.223 68.868 -0.005 0.000 1.136 28 T HN 0.838 nan 8.240 nan 0.000 0.498 29 G N 1.064 109.861 108.800 -0.004 0.000 2.588 29 G HA2 0.464 4.424 3.960 0.000 0.000 0.281 29 G HA3 0.464 4.424 3.960 0.000 0.000 0.281 29 G C -0.336 174.562 174.900 -0.004 0.000 1.236 29 G CA -0.495 44.603 45.100 -0.003 0.000 0.969 29 G HN 0.732 nan 8.290 nan 0.000 0.504 30 S N -0.538 115.161 115.700 -0.003 0.000 2.481 30 S HA 0.376 4.846 4.470 0.000 0.000 0.276 30 S C 1.111 175.709 174.600 -0.004 0.000 1.247 30 S CA 0.102 58.300 58.200 -0.003 0.000 1.053 30 S CB 1.272 64.471 63.200 -0.001 0.000 0.925 30 S HN 0.851 nan 8.310 nan 0.000 0.491 31 A N 3.335 126.152 122.820 -0.005 0.000 2.308 31 A HA 0.628 4.948 4.320 0.000 0.000 0.217 31 A C 1.170 178.752 177.584 -0.004 0.000 1.216 31 A CA 0.403 52.437 52.037 -0.005 0.000 0.864 31 A CB -0.450 18.546 19.000 -0.008 0.000 0.902 31 A HN 1.791 nan 8.150 nan 0.000 0.499 32 A N -2.066 120.753 122.820 -0.003 0.000 3.115 32 A HA 0.133 4.453 4.320 0.000 0.000 0.255 32 A C 0.957 178.540 177.584 -0.002 0.000 1.380 32 A CA 1.115 53.152 52.037 -0.000 0.000 0.806 32 A CB -2.171 16.830 19.000 0.002 0.000 1.044 32 A HN 2.018 nan 8.150 nan 0.000 0.589 33 A N -0.866 121.950 122.820 -0.007 0.000 3.176 33 A HA 0.845 5.165 4.320 0.000 0.000 0.182 33 A C 1.062 178.640 177.584 -0.010 0.000 2.036 33 A CA 1.318 53.347 52.037 -0.014 0.000 0.938 33 A CB 0.216 19.201 19.000 -0.026 0.000 1.909 33 A HN 1.045 nan 8.150 nan 0.000 0.760 34 K N -3.279 117.108 120.400 -0.021 0.000 2.387 34 K HA 0.518 4.838 4.320 0.000 0.000 0.311 34 K C -0.904 175.679 176.600 -0.027 0.000 1.263 34 K CA 0.440 56.721 56.287 -0.009 0.000 0.836 34 K CB 0.795 33.306 32.500 0.017 0.000 3.405 34 K HN 0.629 nan 8.250 nan 0.000 1.155 35 S N -0.805 114.866 115.700 -0.049 0.000 2.562 35 S HA 0.316 4.786 4.470 0.000 0.000 0.274 35 S C -0.329 174.105 174.600 -0.276 0.000 1.160 35 S CA -0.067 58.075 58.200 -0.097 0.000 0.933 35 S CB 1.241 64.427 63.200 -0.023 0.000 1.100 35 S HN 0.515 nan 8.310 nan 0.000 0.468 36 T N 1.018 115.329 114.554 -0.406 0.000 3.037 36 T HA 0.269 4.619 4.350 0.000 0.000 0.252 36 T C 0.483 174.845 174.700 -0.563 0.000 1.073 36 T CA 0.034 61.661 62.100 -0.789 0.000 1.091 36 T CB -0.041 68.560 68.868 -0.444 0.000 0.935 36 T HN 0.376 nan 8.240 nan 0.000 0.488 37 R N 2.205 122.593 120.500 -0.186 0.000 2.248 37 R HA 0.601 4.941 4.340 0.000 0.000 0.337 37 R C 0.466 176.853 176.300 0.146 0.000 1.085 37 R CA -0.009 56.087 56.100 -0.007 0.000 0.934 37 R CB 0.655 30.951 30.300 -0.007 0.000 1.034 37 R HN 0.413 nan 8.270 nan 0.000 0.465 38 G N 1.540 110.513 108.800 0.288 0.000 2.356 38 G HA2 0.261 4.221 3.960 0.000 0.000 0.322 38 G HA3 0.261 4.221 3.960 0.000 0.000 0.322 38 G C -0.981 173.997 174.900 0.130 0.000 1.125 38 G CA -0.500 44.766 45.100 0.276 0.000 0.885 38 G HN 0.549 nan 8.290 nan 0.000 0.467 39 E N 2.168 122.416 120.200 0.080 0.000 2.109 39 E HA 0.374 4.724 4.350 0.000 0.000 0.278 39 E C -0.346 176.270 176.600 0.026 0.000 0.954 39 E CA -0.615 55.812 56.400 0.046 0.000 0.779 39 E CB 1.298 31.019 29.700 0.036 0.000 1.093 39 E HN 0.197 nan 8.360 nan 0.000 0.401 40 V N 6.797 126.723 119.914 0.020 0.000 2.508 40 V HA 0.020 4.140 4.120 0.000 0.000 0.281 40 V C 1.142 177.235 176.094 -0.001 0.000 1.041 40 V CA 0.210 62.513 62.300 0.005 0.000 1.016 40 V CB 0.956 32.784 31.823 0.007 0.000 0.984 40 V HN 0.835 nan 8.190 nan 0.000 0.478 41 L N 3.581 124.797 121.223 -0.011 0.000 2.388 41 L HA 0.584 4.924 4.340 0.000 0.000 0.209 41 L C 0.832 177.695 176.870 -0.013 0.000 1.061 41 L CA 0.845 55.678 54.840 -0.012 0.000 0.834 41 L CB 0.171 42.220 42.059 -0.017 0.000 1.029 41 L HN 0.773 nan 8.230 nan 0.000 0.473 42 A N -0.646 122.164 122.820 -0.017 0.000 2.601 42 A HA 0.679 4.999 4.320 0.000 0.000 0.291 42 A C -1.586 175.987 177.584 -0.017 0.000 1.075 42 A CA -0.416 51.613 52.037 -0.015 0.000 0.671 42 A CB 1.501 20.491 19.000 -0.016 0.000 1.277 42 A HN -0.218 nan 8.150 nan 0.000 0.417 43 V N 0.430 120.338 119.914 -0.010 0.000 2.789 43 V HA 0.729 4.849 4.120 0.000 0.000 0.311 43 V C 1.037 177.130 176.094 -0.002 0.000 1.073 43 V CA -0.053 62.242 62.300 -0.007 0.000 0.921 43 V CB 1.713 33.536 31.823 -0.001 0.000 1.009 43 V HN 1.559 nan 8.190 nan 0.000 0.426 44 G N 1.247 110.048 108.800 0.001 0.000 2.570 44 G HA2 0.099 4.059 3.960 0.000 0.000 0.276 44 G HA3 0.099 4.059 3.960 0.000 0.000 0.276 44 G C 0.675 175.593 174.900 0.030 0.000 1.346 44 G CA -0.367 44.742 45.100 0.015 0.000 1.034 44 G HN 0.702 nan 8.290 nan 0.000 0.512 45 N N 0.651 119.383 118.700 0.053 0.000 2.585 45 N HA 0.009 4.749 4.740 0.000 0.000 0.188 45 N C 1.355 176.888 175.510 0.038 0.000 1.102 45 N CA 1.257 54.336 53.050 0.048 0.000 0.920 45 N CB -0.101 38.425 38.487 0.065 0.000 0.963 45 N HN 1.034 nan 8.380 nan 0.000 0.447 46 G N 0.673 109.500 108.800 0.044 0.000 2.660 46 G HA2 -0.253 3.707 3.960 0.000 0.000 0.247 46 G HA3 -0.253 3.707 3.960 0.000 0.000 0.247 46 G C -0.713 174.221 174.900 0.057 0.000 1.328 46 G CA -0.604 44.519 45.100 0.037 0.000 0.884 46 G HN 0.396 nan 8.290 nan 0.000 0.531 47 R N -0.249 120.275 120.500 0.039 0.000 2.254 47 R HA 0.600 4.940 4.340 0.000 0.000 0.318 47 R C 1.470 177.768 176.300 -0.004 0.000 1.031 47 R CA -0.650 55.476 56.100 0.043 0.000 0.905 47 R CB 0.311 30.633 30.300 0.036 0.000 1.050 47 R HN 0.461 nan 8.270 nan 0.000 0.456 48 I N 4.329 124.868 120.570 -0.051 0.000 2.500 48 I HA -0.117 4.053 4.170 0.000 0.000 0.252 48 I C 0.661 176.742 176.117 -0.060 0.000 1.142 48 I CA 0.298 61.531 61.300 -0.113 0.000 1.451 48 I CB -0.055 37.778 38.000 -0.278 0.000 1.093 48 I HN 0.504 nan 8.210 nan 0.000 0.430 49 L N 1.527 122.734 121.223 -0.027 0.000 2.529 49 L HA -0.116 4.224 4.340 0.000 0.000 0.287 49 L C 1.121 177.985 176.870 -0.011 0.000 1.241 49 L CA 0.414 55.248 54.840 -0.011 0.000 0.857 49 L CB -0.050 42.014 42.059 0.008 0.000 1.113 49 L HN 0.244 nan 8.230 nan 0.000 0.504 50 E N 1.327 121.522 120.200 -0.009 0.000 3.898 50 E HA -0.289 4.061 4.350 0.000 0.000 0.328 50 E C 0.687 177.280 176.600 -0.012 0.000 0.770 50 E CA 0.967 57.362 56.400 -0.008 0.000 1.267 50 E CB -1.243 28.455 29.700 -0.004 0.000 1.646 50 E HN 0.927 nan 8.360 nan 0.000 0.420 51 N N -2.345 116.343 118.700 -0.019 0.000 1.904 51 N HA -0.214 4.526 4.740 0.000 0.000 0.217 51 N C 0.399 175.896 175.510 -0.022 0.000 1.020 51 N CA 2.280 55.317 53.050 -0.022 0.000 3.606 51 N CB -1.429 37.049 38.487 -0.015 0.000 0.733 51 N HN 0.557 nan 8.380 nan 0.000 0.351 52 G N 0.481 109.270 108.800 -0.017 0.000 2.356 52 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 52 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 52 G C -0.379 174.512 174.900 -0.016 0.000 1.107 52 G CA 0.776 45.867 45.100 -0.015 0.000 0.960 52 G HN 0.654 nan 8.290 nan 0.000 0.418 53 E N -0.211 119.978 120.200 -0.019 0.000 9.238 53 E HA -0.226 4.124 4.350 0.000 0.000 0.434 53 E C -0.262 176.322 176.600 -0.026 0.000 1.429 53 E CA 0.748 57.137 56.400 -0.019 0.000 2.485 53 E CB -0.587 29.105 29.700 -0.012 0.000 1.045 53 E HN 0.591 nan 8.360 nan 0.000 0.377 54 V N 1.547 121.447 119.914 -0.024 0.000 2.347 54 V HA 0.382 4.502 4.120 0.000 0.000 0.280 54 V C 0.275 176.364 176.094 -0.009 0.000 1.021 54 V CA -0.528 61.757 62.300 -0.025 0.000 0.847 54 V CB 1.069 32.873 31.823 -0.031 0.000 0.990 54 V HN 0.505 nan 8.190 nan 0.000 0.444 55 K N 5.875 126.272 120.400 -0.005 0.000 2.110 55 K HA 0.641 4.961 4.320 0.000 0.000 0.263 55 K C -2.848 173.757 176.600 0.008 0.000 0.975 55 K CA -1.809 54.479 56.287 0.001 0.000 0.895 55 K CB 2.075 34.575 32.500 0.001 0.000 1.060 55 K HN 0.317 nan 8.250 nan 0.000 0.448 56 P HA 0.214 nan 4.420 nan 0.000 0.274 56 P C -0.555 176.753 177.300 0.014 0.000 1.256 56 P CA -0.474 62.633 63.100 0.011 0.000 0.795 56 P CB 0.682 32.387 31.700 0.009 0.000 1.038 57 L N 0.411 121.643 121.223 0.015 0.000 2.342 57 L HA 0.318 4.659 4.340 0.000 0.000 0.271 57 L C 0.980 177.859 176.870 0.014 0.000 1.008 57 L CA -0.589 54.260 54.840 0.016 0.000 0.818 57 L CB 1.226 43.295 42.059 0.016 0.000 1.296 57 L HN 0.248 nan 8.230 nan 0.000 0.427 58 D N 1.868 122.278 120.400 0.016 0.000 2.652 58 D HA 0.122 4.762 4.640 0.000 0.000 0.247 58 D C -0.235 176.075 176.300 0.017 0.000 1.232 58 D CA 0.081 54.090 54.000 0.016 0.000 0.863 58 D CB -0.112 40.698 40.800 0.016 0.000 1.023 58 D HN 0.258 nan 8.370 nan 0.000 0.474 59 V N -1.663 118.261 119.914 0.016 0.000 3.096 59 V HA 0.716 4.836 4.120 0.000 0.000 0.319 59 V C -0.419 175.682 176.094 0.012 0.000 1.103 59 V CA -0.940 61.370 62.300 0.016 0.000 1.016 59 V CB 2.254 34.085 31.823 0.013 0.000 1.090 59 V HN 0.110 nan 8.190 nan 0.000 0.449 60 K N 0.807 121.215 120.400 0.012 0.000 2.571 60 K HA 0.554 4.874 4.320 0.000 0.000 0.252 60 K C -1.553 175.052 176.600 0.009 0.000 0.956 60 K CA -0.669 55.624 56.287 0.010 0.000 0.822 60 K CB 1.701 34.208 32.500 0.011 0.000 1.286 60 K HN 0.493 nan 8.250 nan 0.000 0.439 61 V N 2.131 122.048 119.914 0.006 0.000 2.655 61 V HA 0.238 4.358 4.120 0.000 0.000 0.300 61 V C 1.526 177.623 176.094 0.006 0.000 1.044 61 V CA 1.695 63.997 62.300 0.004 0.000 1.095 61 V CB 0.371 32.194 31.823 0.002 0.000 0.952 61 V HN 1.154 nan 8.190 nan 0.000 0.485 62 G N 3.321 112.125 108.800 0.007 0.000 2.199 62 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 62 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 62 G C 0.133 175.040 174.900 0.012 0.000 0.982 62 G CA 0.328 45.432 45.100 0.008 0.000 0.632 62 G HN 0.717 nan 8.290 nan 0.000 0.529 63 D N -0.014 120.394 120.400 0.014 0.000 2.451 63 D HA 0.644 5.284 4.640 0.000 0.000 0.259 63 D C 0.683 176.998 176.300 0.025 0.000 1.201 63 D CA -0.463 53.548 54.000 0.018 0.000 1.028 63 D CB 0.551 41.362 40.800 0.017 0.000 1.095 63 D HN 0.253 nan 8.370 nan 0.000 0.539 64 I N 1.290 121.878 120.570 0.029 0.000 2.406 64 I HA 0.299 4.469 4.170 0.000 0.000 0.290 64 I C -0.216 175.929 176.117 0.048 0.000 0.999 64 I CA -0.976 60.349 61.300 0.041 0.000 1.124 64 I CB 1.647 39.667 38.000 0.033 0.000 1.289 64 I HN 0.113 nan 8.210 nan 0.000 0.441 65 V N 4.370 124.328 119.914 0.074 0.000 3.001 65 V HA 0.639 4.759 4.120 0.000 0.000 0.314 65 V C -0.559 175.607 176.094 0.120 0.000 1.099 65 V CA -0.800 61.551 62.300 0.086 0.000 0.989 65 V CB 2.401 34.278 31.823 0.089 0.000 1.040 65 V HN 0.539 nan 8.190 nan 0.000 0.434 66 I N 3.745 124.370 120.570 0.092 0.000 2.330 66 I HA 0.548 4.718 4.170 0.000 0.000 0.289 66 I C -0.444 175.737 176.117 0.108 0.000 1.001 66 I CA -0.272 61.052 61.300 0.040 0.000 1.193 66 I CB 1.130 39.124 38.000 -0.010 0.000 1.345 66 I HN 0.819 nan 8.210 nan 0.000 0.461 67 F N 4.944 124.897 119.950 0.005 0.000 2.575 67 F HA 0.545 5.072 4.527 0.000 0.000 0.330 67 F C -0.472 175.332 175.800 0.008 0.000 1.056 67 F CA -0.958 57.046 58.000 0.007 0.000 0.964 67 F CB 0.980 39.983 39.000 0.006 0.000 1.258 67 F HN 0.298 nan 8.300 nan 0.000 0.484 68 N N 1.239 120.014 118.700 0.126 0.000 2.456 68 N HA 0.031 4.771 4.740 0.000 0.000 0.288 68 N C -1.360 174.252 175.510 0.170 0.000 1.059 68 N CA -0.408 52.664 53.050 0.036 0.000 0.946 68 N CB 0.887 39.404 38.487 0.052 0.000 1.150 68 N HN 0.800 nan 8.380 nan 0.000 0.479 69 D N 2.687 123.128 120.400 0.068 0.000 2.455 69 D HA 0.158 4.798 4.640 0.000 0.000 0.234 69 D C -0.147 176.236 176.300 0.138 0.000 1.224 69 D CA 0.154 54.247 54.000 0.155 0.000 0.999 69 D CB 0.140 40.977 40.800 0.061 0.000 1.072 69 D HN 0.634 nan 8.370 nan 0.000 0.514 70 G N 1.602 110.504 108.800 0.170 0.000 3.251 70 G HA2 0.074 4.034 3.960 0.000 0.000 0.248 70 G HA3 0.074 4.034 3.960 0.000 0.000 0.248 70 G C -0.202 174.798 174.900 0.168 0.000 1.320 70 G CA -0.432 44.761 45.100 0.155 0.000 0.982 70 G HN 0.426 nan 8.290 nan 0.000 0.575 71 Y N 0.307 120.627 120.300 0.034 0.000 2.510 71 Y HA 0.213 4.763 4.550 0.000 0.000 0.273 71 Y C 2.368 178.272 175.900 0.006 0.000 1.119 71 Y CA 1.440 59.551 58.100 0.018 0.000 1.286 71 Y CB 0.334 38.803 38.460 0.014 0.000 1.061 71 Y HN 0.493 nan 8.280 nan 0.000 0.542 72 G N -0.065 108.818 108.800 0.139 0.000 2.394 72 G HA2 -0.133 3.827 3.960 0.000 0.000 0.214 72 G HA3 -0.133 3.827 3.960 0.000 0.000 0.214 72 G C 0.333 175.209 174.900 -0.040 0.000 1.176 72 G CA 0.516 45.647 45.100 0.051 0.000 0.786 72 G HN 0.053 nan 8.290 nan 0.000 0.533 73 V N 2.652 122.541 119.914 -0.042 0.000 2.621 73 V HA 0.032 4.152 4.120 0.000 0.000 0.300 73 V C 0.114 176.137 176.094 -0.119 0.000 1.031 73 V CA 0.441 62.678 62.300 -0.105 0.000 1.210 73 V CB -0.104 31.679 31.823 -0.066 0.000 0.864 73 V HN 0.222 nan 8.190 nan 0.000 0.477 74 K N 3.228 123.549 120.400 -0.133 0.000 2.245 74 K HA 0.758 5.078 4.320 0.000 0.000 0.234 74 K C -0.112 176.424 176.600 -0.107 0.000 1.021 74 K CA -0.652 55.561 56.287 -0.123 0.000 0.898 74 K CB 1.911 34.340 32.500 -0.117 0.000 1.163 74 K HN 0.574 nan 8.250 nan 0.000 0.459 75 S N -0.166 115.484 115.700 -0.084 0.000 2.671 75 S HA 0.594 5.064 4.470 0.000 0.000 0.299 75 S C -1.386 173.179 174.600 -0.058 0.000 1.116 75 S CA -0.517 57.642 58.200 -0.067 0.000 0.912 75 S CB 1.231 64.403 63.200 -0.046 0.000 1.130 75 S HN 0.449 nan 8.310 nan 0.000 0.501 76 E N 0.810 120.981 120.200 -0.048 0.000 2.407 76 E HA 0.364 4.714 4.350 0.000 0.000 0.279 76 E C -1.869 174.712 176.600 -0.031 0.000 1.012 76 E CA -0.620 55.756 56.400 -0.040 0.000 0.800 76 E CB 1.983 31.657 29.700 -0.043 0.000 1.276 76 E HN 0.371 nan 8.360 nan 0.000 0.452 77 K N 2.096 122.481 120.400 -0.025 0.000 2.527 77 K HA 0.410 4.730 4.320 0.000 0.000 0.240 77 K C -1.116 175.474 176.600 -0.017 0.000 0.989 77 K CA -0.436 55.839 56.287 -0.019 0.000 0.985 77 K CB 0.035 32.524 32.500 -0.017 0.000 1.221 77 K HN 0.250 nan 8.250 nan 0.000 0.458 78 I N 4.807 125.367 120.570 -0.016 0.000 2.291 78 I HA 0.157 4.327 4.170 0.000 0.000 0.292 78 I C 0.461 176.572 176.117 -0.010 0.000 1.064 78 I CA 0.589 61.881 61.300 -0.014 0.000 1.269 78 I CB 0.775 38.767 38.000 -0.014 0.000 1.418 78 I HN 0.762 nan 8.210 nan 0.000 0.485 79 D N 3.556 123.950 120.400 -0.009 0.000 3.958 79 D HA -0.331 4.309 4.640 0.000 0.000 0.210 79 D C 1.047 177.343 176.300 -0.007 0.000 1.329 79 D CA 1.889 55.885 54.000 -0.007 0.000 2.355 79 D CB -0.459 40.337 40.800 -0.006 0.000 1.233 79 D HN 0.697 nan 8.370 nan 0.000 0.407 80 N N 0.633 119.329 118.700 -0.006 0.000 2.002 80 N HA -0.005 4.735 4.740 0.000 0.000 0.222 80 N C -1.113 174.393 175.510 -0.006 0.000 1.396 80 N CA 0.145 53.191 53.050 -0.006 0.000 0.725 80 N CB 0.867 39.351 38.487 -0.005 0.000 1.183 80 N HN 0.083 nan 8.380 nan 0.000 0.540 81 E N 0.988 121.184 120.200 -0.007 0.000 2.242 81 E HA 0.256 4.606 4.350 0.000 0.000 0.275 81 E C -0.515 176.080 176.600 -0.009 0.000 1.002 81 E CA -0.268 56.128 56.400 -0.006 0.000 0.841 81 E CB 1.134 30.831 29.700 -0.005 0.000 1.109 81 E HN 0.040 nan 8.360 nan 0.000 0.394 82 E N 1.155 121.350 120.200 -0.007 0.000 2.289 82 E HA 0.215 4.565 4.350 0.000 0.000 0.278 82 E C -0.533 176.057 176.600 -0.017 0.000 1.032 82 E CA -0.373 56.020 56.400 -0.012 0.000 0.854 82 E CB 1.153 30.851 29.700 -0.004 0.000 1.046 82 E HN 0.315 nan 8.360 nan 0.000 0.409 83 V N 1.083 120.980 119.914 -0.028 0.000 2.487 83 V HA 0.432 4.552 4.120 0.000 0.000 0.298 83 V C -0.452 175.604 176.094 -0.062 0.000 1.028 83 V CA -1.117 61.158 62.300 -0.041 0.000 0.860 83 V CB 1.234 33.034 31.823 -0.039 0.000 0.991 83 V HN 0.351 nan 8.190 nan 0.000 0.427 84 L N 6.132 127.302 121.223 -0.088 0.000 2.349 84 L HA 0.548 4.888 4.340 0.000 0.000 0.275 84 L C 0.069 176.845 176.870 -0.157 0.000 1.115 84 L CA 0.217 54.971 54.840 -0.143 0.000 0.820 84 L CB 1.086 43.007 42.059 -0.230 0.000 1.135 84 L HN 0.623 nan 8.230 nan 0.000 0.445 85 I N 5.290 125.768 120.570 -0.153 0.000 2.495 85 I HA 0.288 4.458 4.170 0.000 0.000 0.277 85 I C 0.013 176.039 176.117 -0.152 0.000 1.045 85 I CA -0.372 60.847 61.300 -0.135 0.000 1.135 85 I CB 0.668 38.608 38.000 -0.101 0.000 1.241 85 I HN 0.584 nan 8.210 nan 0.000 0.469 86 M N 3.261 122.755 119.600 -0.177 0.000 2.823 86 M HA 0.680 5.160 4.480 0.000 0.000 0.282 86 M C -0.009 176.234 176.300 -0.095 0.000 1.177 86 M CA -0.419 54.788 55.300 -0.155 0.000 0.871 86 M CB 1.370 33.828 32.600 -0.238 0.000 1.595 86 M HN 0.390 nan 8.290 nan 0.000 0.524 87 S N -1.161 114.505 115.700 -0.057 0.000 2.722 87 S HA 0.286 4.756 4.470 0.000 0.000 0.292 87 S C 0.692 175.285 174.600 -0.010 0.000 1.135 87 S CA -0.349 57.834 58.200 -0.027 0.000 1.003 87 S CB 1.836 65.033 63.200 -0.005 0.000 1.067 87 S HN 0.842 nan 8.310 nan 0.000 0.546 88 E N 0.687 120.890 120.200 0.005 0.000 2.160 88 E HA -0.142 4.208 4.350 0.000 0.000 0.195 88 E C 1.394 178.014 176.600 0.032 0.000 0.991 88 E CA 1.363 57.775 56.400 0.020 0.000 0.810 88 E CB -0.331 29.382 29.700 0.022 0.000 0.742 88 E HN 0.714 nan 8.360 nan 0.000 0.466 89 S N 0.895 116.614 115.700 0.032 0.000 2.500 89 S HA -0.123 4.347 4.470 0.000 0.000 0.239 89 S C 0.797 175.430 174.600 0.054 0.000 0.989 89 S CA 1.249 59.473 58.200 0.040 0.000 0.951 89 S CB -0.129 63.094 63.200 0.037 0.000 0.759 89 S HN 0.358 nan 8.310 nan 0.000 0.523 90 D N 0.676 121.113 120.400 0.061 0.000 2.348 90 D HA 0.182 4.822 4.640 0.000 0.000 0.211 90 D C 0.162 176.550 176.300 0.146 0.000 0.998 90 D CA 0.373 54.434 54.000 0.100 0.000 0.873 90 D CB 0.121 40.968 40.800 0.080 0.000 0.925 90 D HN 0.369 nan 8.370 nan 0.000 0.524 91 I N 1.240 121.878 120.570 0.112 0.000 2.365 91 I HA 0.138 4.308 4.170 0.000 0.000 0.291 91 I C 0.856 177.026 176.117 0.087 0.000 1.004 91 I CA -0.383 60.994 61.300 0.129 0.000 1.311 91 I CB 1.914 39.971 38.000 0.096 0.000 1.401 91 I HN -0.090 nan 8.210 nan 0.000 0.491 92 L N 5.224 126.495 121.223 0.080 0.000 2.286 92 L HA 0.448 4.788 4.340 0.000 0.000 0.203 92 L C 0.761 177.652 176.870 0.035 0.000 1.068 92 L CA 0.339 55.206 54.840 0.045 0.000 0.811 92 L CB 0.046 42.120 42.059 0.025 0.000 0.989 92 L HN 0.776 nan 8.230 nan 0.000 0.467 93 A N -1.044 121.799 122.820 0.039 0.000 2.566 93 A HA 0.628 4.948 4.320 0.000 0.000 0.290 93 A C -0.866 176.738 177.584 0.033 0.000 1.071 93 A CA -0.638 51.416 52.037 0.028 0.000 0.658 93 A CB 0.874 19.883 19.000 0.015 0.000 1.285 93 A HN 0.001 nan 8.150 nan 0.000 0.427 94 I N -1.116 119.469 120.570 0.025 0.000 4.802 94 I HA 0.953 5.123 4.170 0.000 0.000 0.164 94 I C 0.414 176.539 176.117 0.015 0.000 0.854 94 I CA -0.298 61.015 61.300 0.023 0.000 1.935 94 I CB 0.626 38.640 38.000 0.023 0.000 1.220 94 I HN 1.268 nan 8.210 nan 0.000 0.404 95 V N 0.000 119.921 119.914 0.012 0.000 2.409 95 V HA 0.000 4.120 4.120 0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556