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 3foo_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.254 120.654 120.400 -0.000 0.000 2.478 2 D HA 0.484 5.120 4.640 -0.007 0.000 0.269 2 D C 1.255 177.565 176.300 0.016 0.000 1.232 2 D CA -0.542 53.461 54.000 0.006 0.000 1.059 2 D CB 0.217 41.023 40.800 0.009 0.000 1.104 2 D HN 0.361 nan 8.370 nan 0.000 0.566 3 L N -0.549 120.695 121.223 0.035 0.000 1.989 3 L HA -0.203 4.133 4.340 -0.007 0.000 0.211 3 L C 2.413 179.326 176.870 0.072 0.000 1.071 3 L CA 1.696 56.578 54.840 0.070 0.000 0.749 3 L CB -0.385 41.743 42.059 0.114 0.000 0.890 3 L HN 0.469 nan 8.230 nan 0.000 0.431 4 E N -0.263 119.969 120.200 0.054 0.000 2.070 4 E HA -0.269 4.077 4.350 -0.007 0.000 0.197 4 E C 1.778 178.402 176.600 0.039 0.000 1.004 4 E CA 1.614 58.041 56.400 0.045 0.000 0.805 4 E CB -0.181 29.536 29.700 0.029 0.000 0.744 4 E HN 0.540 nan 8.360 nan 0.000 0.451 5 D N 0.480 120.897 120.400 0.029 0.000 2.117 5 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 5 D C 1.682 177.999 176.300 0.028 0.000 0.987 5 D CA 0.765 54.779 54.000 0.023 0.000 0.829 5 D CB -0.367 40.441 40.800 0.014 0.000 0.961 5 D HN 0.109 nan 8.370 nan 0.000 0.460 6 N N 0.227 118.945 118.700 0.030 0.000 2.166 6 N HA -0.081 4.655 4.740 -0.007 0.000 0.186 6 N C 1.822 177.370 175.510 0.063 0.000 1.019 6 N CA 0.672 53.740 53.050 0.030 0.000 0.856 6 N CB -0.129 38.360 38.487 0.004 0.000 0.993 6 N HN 0.209 nan 8.380 nan 0.000 0.426 7 M N 0.698 120.351 119.600 0.087 0.000 2.200 7 M HA -0.041 4.435 4.480 -0.007 0.000 0.265 7 M C 2.039 178.389 176.300 0.084 0.000 1.066 7 M CA 0.847 56.218 55.300 0.117 0.000 1.127 7 M CB -0.975 31.704 32.600 0.132 0.000 1.379 7 M HN 0.189 nan 8.290 nan 0.000 0.420 8 E N 0.118 120.352 120.200 0.058 0.000 2.097 8 E HA -0.191 4.154 4.350 -0.007 0.000 0.196 8 E C 1.667 178.291 176.600 0.041 0.000 1.000 8 E CA 2.087 58.513 56.400 0.043 0.000 0.804 8 E CB 0.175 29.893 29.700 0.031 0.000 0.740 8 E HN 0.423 nan 8.360 nan 0.000 0.454 9 T N 0.833 115.411 114.554 0.041 0.000 2.777 9 T HA -0.127 4.219 4.350 -0.007 0.000 0.266 9 T C 1.650 176.374 174.700 0.041 0.000 1.040 9 T CA 0.791 62.911 62.100 0.034 0.000 1.141 9 T CB -0.139 68.744 68.868 0.026 0.000 0.868 9 T HN 0.052 nan 8.240 nan 0.000 0.444 10 L N 1.854 123.111 121.223 0.058 0.000 2.012 10 L HA -0.043 4.293 4.340 -0.007 0.000 0.210 10 L C 2.310 179.215 176.870 0.058 0.000 1.073 10 L CA 1.558 56.438 54.840 0.066 0.000 0.748 10 L CB -1.208 40.911 42.059 0.101 0.000 0.891 10 L HN 0.216 nan 8.230 nan 0.000 0.431 11 N N -0.338 118.399 118.700 0.062 0.000 2.062 11 N HA -0.181 4.555 4.740 -0.007 0.000 0.191 11 N C 1.480 177.013 175.510 0.038 0.000 1.042 11 N CA 1.606 54.688 53.050 0.054 0.000 0.845 11 N CB -0.141 38.380 38.487 0.057 0.000 1.024 11 N HN 0.245 nan 8.380 nan 0.000 0.424 12 D N -0.251 120.169 120.400 0.033 0.000 2.116 12 D HA -0.124 4.511 4.640 -0.007 0.000 0.193 12 D C 1.431 177.743 176.300 0.021 0.000 0.998 12 D CA 1.210 55.225 54.000 0.024 0.000 0.836 12 D CB -0.641 40.172 40.800 0.022 0.000 0.951 12 D HN 0.433 nan 8.370 nan 0.000 0.449 13 N N -0.507 118.206 118.700 0.023 0.000 2.331 13 N HA -0.039 4.697 4.740 -0.007 0.000 0.180 13 N C 1.479 177.000 175.510 0.019 0.000 1.019 13 N CA 0.024 53.085 53.050 0.019 0.000 0.881 13 N CB 0.028 38.526 38.487 0.019 0.000 0.972 13 N HN 0.005 nan 8.380 nan 0.000 0.435 14 L N 1.423 122.660 121.223 0.022 0.000 2.093 14 L HA -0.069 4.267 4.340 -0.007 0.000 0.208 14 L C 1.586 178.466 176.870 0.017 0.000 1.085 14 L CA 1.688 56.540 54.840 0.020 0.000 0.755 14 L CB -0.193 41.881 42.059 0.024 0.000 0.904 14 L HN 0.031 nan 8.230 nan 0.000 0.435 15 K N -1.558 118.853 120.400 0.018 0.000 2.148 15 K HA -0.076 4.240 4.320 -0.007 0.000 0.204 15 K C 1.924 178.532 176.600 0.012 0.000 1.050 15 K CA 1.231 57.527 56.287 0.015 0.000 0.942 15 K CB -0.203 32.307 32.500 0.016 0.000 0.724 15 K HN 0.194 nan 8.250 nan 0.000 0.446 16 V N 1.734 121.656 119.914 0.012 0.000 2.427 16 V HA -0.215 3.900 4.120 -0.007 0.000 0.248 16 V C 2.103 178.202 176.094 0.008 0.000 1.051 16 V CA 1.492 63.798 62.300 0.010 0.000 1.048 16 V CB -0.367 31.461 31.823 0.010 0.000 0.666 16 V HN 0.263 nan 8.190 nan 0.000 0.456 17 I N -0.110 120.466 120.570 0.009 0.000 2.226 17 I HA -0.236 3.930 4.170 -0.007 0.000 0.245 17 I C 2.532 178.653 176.117 0.007 0.000 1.100 17 I CA 1.576 62.880 61.300 0.008 0.000 1.374 17 I CB -0.404 37.602 38.000 0.009 0.000 1.057 17 I HN 0.376 nan 8.210 nan 0.000 0.413 18 E N 1.015 121.219 120.200 0.008 0.000 2.085 18 E HA -0.255 4.090 4.350 -0.007 0.000 0.194 18 E C 1.968 178.571 176.600 0.006 0.000 0.994 18 E CA 1.311 57.715 56.400 0.007 0.000 0.801 18 E CB -0.071 29.634 29.700 0.008 0.000 0.743 18 E HN 0.513 nan 8.360 nan 0.000 0.453 19 K N 0.402 120.806 120.400 0.006 0.000 2.361 19 K HA 0.182 4.498 4.320 -0.007 0.000 0.196 19 K C 0.612 177.215 176.600 0.004 0.000 1.039 19 K CA 0.095 56.386 56.287 0.005 0.000 1.001 19 K CB 0.436 32.940 32.500 0.006 0.000 0.795 19 K HN -0.019 nan 8.250 nan 0.000 0.495 20 A N 2.005 124.828 122.820 0.004 0.000 2.565 20 A HA -0.109 4.207 4.320 -0.007 0.000 0.237 20 A C 0.562 178.148 177.584 0.003 0.000 1.053 20 A CA 0.172 52.212 52.037 0.004 0.000 0.755 20 A CB 0.184 19.186 19.000 0.004 0.000 0.980 20 A HN 0.172 nan 8.150 nan 0.000 0.506 21 D N 0.935 121.336 120.400 0.002 0.000 2.165 21 D HA -0.032 4.603 4.640 -0.007 0.000 0.213 21 D C 0.725 177.025 176.300 0.000 0.000 0.983 21 D CA 1.683 55.683 54.000 0.001 0.000 0.881 21 D CB -0.063 40.737 40.800 0.001 0.000 1.028 21 D HN 0.815 nan 8.370 nan 0.000 0.457 22 N N -0.909 117.791 118.700 -0.000 0.000 2.502 22 N HA 0.459 5.194 4.740 -0.007 0.000 0.280 22 N C 0.486 175.994 175.510 -0.002 0.000 1.223 22 N CA -0.046 53.003 53.050 -0.002 0.000 0.966 22 N CB 0.738 39.223 38.487 -0.003 0.000 1.203 22 N HN 0.021 nan 8.380 nan 0.000 0.565 23 A N -0.264 122.553 122.820 -0.004 0.000 1.972 23 A HA 0.019 4.335 4.320 -0.007 0.000 0.219 23 A C 2.103 179.683 177.584 -0.006 0.000 1.169 23 A CA 1.854 53.888 52.037 -0.006 0.000 0.635 23 A CB -1.546 17.448 19.000 -0.011 0.000 0.810 23 A HN 0.842 nan 8.150 nan 0.000 0.446 24 A N -0.621 122.196 122.820 -0.006 0.000 1.877 24 A HA -0.232 4.084 4.320 -0.007 0.000 0.216 24 A C 2.122 179.704 177.584 -0.003 0.000 1.186 24 A CA 1.762 53.795 52.037 -0.006 0.000 0.620 24 A CB -0.594 18.403 19.000 -0.006 0.000 0.822 24 A HN 0.635 nan 8.150 nan 0.000 0.443 25 Q N -0.555 119.244 119.800 -0.001 0.000 2.061 25 Q HA -0.131 4.205 4.340 -0.007 0.000 0.204 25 Q C 2.171 178.173 176.000 0.002 0.000 0.984 25 Q CA 1.838 57.642 55.803 0.001 0.000 0.846 25 Q CB -0.391 28.348 28.738 0.001 0.000 0.902 25 Q HN 0.497 nan 8.270 nan 0.000 0.421 26 V N 1.213 121.128 119.914 0.002 0.000 2.295 26 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 26 V C 2.258 178.354 176.094 0.003 0.000 1.049 26 V CA 2.007 64.309 62.300 0.003 0.000 1.024 26 V CB -0.594 31.231 31.823 0.003 0.000 0.648 26 V HN 0.335 nan 8.190 nan 0.000 0.447 27 K N 0.080 120.480 120.400 0.000 0.000 2.032 27 K HA -0.298 4.018 4.320 -0.007 0.000 0.209 27 K C 1.999 178.599 176.600 0.001 0.000 1.048 27 K CA 2.313 58.599 56.287 -0.001 0.000 0.927 27 K CB -0.361 32.135 32.500 -0.006 0.000 0.712 27 K HN 0.543 nan 8.250 nan 0.000 0.441 28 D N -0.124 120.277 120.400 0.001 0.000 2.092 28 D HA -0.154 4.482 4.640 -0.007 0.000 0.193 28 D C 1.687 177.989 176.300 0.005 0.000 0.994 28 D CA 1.804 55.805 54.000 0.002 0.000 0.828 28 D CB -0.134 40.666 40.800 0.001 0.000 0.963 28 D HN 0.320 nan 8.370 nan 0.000 0.450 29 A N -0.059 122.764 122.820 0.006 0.000 1.933 29 A HA -0.080 4.235 4.320 -0.007 0.000 0.218 29 A C 2.476 180.067 177.584 0.011 0.000 1.175 29 A CA 1.141 53.183 52.037 0.009 0.000 0.628 29 A CB -0.817 18.188 19.000 0.009 0.000 0.814 29 A HN 0.392 nan 8.150 nan 0.000 0.444 30 L N -0.745 120.483 121.223 0.010 0.000 2.093 30 L HA -0.145 4.191 4.340 -0.007 0.000 0.208 30 L C 2.764 179.640 176.870 0.011 0.000 1.085 30 L CA 1.658 56.505 54.840 0.011 0.000 0.755 30 L CB -0.805 41.260 42.059 0.010 0.000 0.904 30 L HN 0.351 nan 8.230 nan 0.000 0.435 31 T N -0.446 114.113 114.554 0.008 0.000 2.746 31 T HA -0.197 4.148 4.350 -0.007 0.000 0.267 31 T C 1.886 176.590 174.700 0.007 0.000 1.039 31 T CA 1.282 63.386 62.100 0.006 0.000 1.142 31 T CB -0.101 68.770 68.868 0.004 0.000 0.866 31 T HN 0.300 nan 8.240 nan 0.000 0.444 32 K N 0.705 121.110 120.400 0.008 0.000 2.057 32 K HA 0.065 4.381 4.320 -0.007 0.000 0.207 32 K C 2.412 179.019 176.600 0.012 0.000 1.049 32 K CA 1.204 57.496 56.287 0.008 0.000 0.931 32 K CB -0.263 32.242 32.500 0.009 0.000 0.714 32 K HN 0.322 nan 8.250 nan 0.000 0.440 33 M N 0.226 119.836 119.600 0.017 0.000 2.159 33 M HA -0.158 4.317 4.480 -0.007 0.000 0.263 33 M C 2.353 178.668 176.300 0.026 0.000 1.063 33 M CA 1.402 56.717 55.300 0.026 0.000 1.110 33 M CB -0.185 32.432 32.600 0.029 0.000 1.374 33 M HN 0.106 nan 8.290 nan 0.000 0.411 34 R N 0.239 120.750 120.500 0.017 0.000 2.070 34 R HA -0.136 4.200 4.340 -0.007 0.000 0.233 34 R C 2.234 178.537 176.300 0.006 0.000 1.137 34 R CA 1.785 57.894 56.100 0.015 0.000 0.945 34 R CB -0.317 29.988 30.300 0.010 0.000 0.845 34 R HN 0.382 nan 8.270 nan 0.000 0.430 35 A N 0.439 123.259 122.820 -0.000 0.000 1.930 35 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 35 A C 2.263 179.832 177.584 -0.024 0.000 1.175 35 A CA 1.634 53.664 52.037 -0.011 0.000 0.627 35 A CB -0.549 18.447 19.000 -0.007 0.000 0.815 35 A HN 0.504 nan 8.150 nan 0.000 0.443 36 A N -0.065 122.746 122.820 -0.014 0.000 1.898 36 A HA 0.199 4.515 4.320 -0.007 0.000 0.216 36 A C 2.507 180.052 177.584 -0.066 0.000 1.181 36 A CA 1.926 53.948 52.037 -0.024 0.000 0.620 36 A CB -1.047 17.958 19.000 0.007 0.000 0.819 36 A HN 1.058 nan 8.150 nan 0.000 0.442 37 A N -0.282 122.523 122.820 -0.025 0.000 1.940 37 A HA -0.103 4.213 4.320 -0.007 0.000 0.219 37 A C 2.130 179.591 177.584 -0.206 0.000 1.176 37 A CA 1.634 53.651 52.037 -0.034 0.000 0.631 37 A CB -0.579 18.497 19.000 0.126 0.000 0.814 37 A HN 0.482 nan 8.150 nan 0.000 0.446 38 L N -1.350 119.806 121.223 -0.112 0.000 2.313 38 L HA -0.095 4.241 4.340 -0.007 0.000 0.214 38 L C 2.117 178.897 176.870 -0.150 0.000 1.119 38 L CA 1.333 56.109 54.840 -0.106 0.000 0.809 38 L CB -0.317 41.717 42.059 -0.041 0.000 0.933 38 L HN 0.392 nan 8.230 nan 0.000 0.449 39 D N -0.136 120.170 120.400 -0.155 0.000 2.162 39 D HA -0.073 4.562 4.640 -0.007 0.000 0.205 39 D C 2.188 178.367 176.300 -0.202 0.000 0.964 39 D CA 1.060 54.979 54.000 -0.134 0.000 0.847 39 D CB 0.257 41.006 40.800 -0.086 0.000 0.988 39 D HN 0.196 nan 8.370 nan 0.000 0.480 40 A N 0.100 122.710 122.820 -0.350 0.000 1.968 40 A HA -0.151 4.164 4.320 -0.007 0.000 0.217 40 A C 2.065 179.264 177.584 -0.641 0.000 1.169 40 A CA 1.179 52.941 52.037 -0.458 0.000 0.638 40 A CB -0.658 18.009 19.000 -0.556 0.000 0.812 40 A HN 0.291 nan 8.150 nan 0.000 0.446 41 Q N -0.088 119.177 119.800 -0.891 0.000 2.248 41 Q HA -0.205 4.131 4.340 -0.007 0.000 0.208 41 Q C 1.548 177.487 176.000 -0.101 0.000 0.984 41 Q CA 1.781 57.283 55.803 -0.502 0.000 0.875 41 Q CB -0.098 28.469 28.738 -0.285 0.000 0.910 41 Q HN 0.676 nan 8.270 nan 0.000 0.433 42 K N -0.529 119.809 120.400 -0.103 0.000 2.432 42 K HA 0.108 4.424 4.320 -0.007 0.000 0.196 42 K C 0.229 176.837 176.600 0.014 0.000 1.038 42 K CA 0.264 56.535 56.287 -0.025 0.000 0.986 42 K CB 0.384 32.860 32.500 -0.041 0.000 0.782 42 K HN 0.116 nan 8.250 nan 0.000 0.485 43 A N 1.078 123.922 122.820 0.040 0.000 2.293 43 A HA 0.309 4.625 4.320 -0.007 0.000 0.302 43 A C -0.256 177.367 177.584 0.065 0.000 1.119 43 A CA -0.438 51.632 52.037 0.054 0.000 0.823 43 A CB 0.623 19.657 19.000 0.056 0.000 1.097 43 A HN 0.059 nan 8.150 nan 0.000 0.491 44 T N 4.294 118.830 114.554 -0.030 0.000 2.744 44 T HA 0.518 4.864 4.350 -0.007 0.000 0.291 44 T C -2.432 172.160 174.700 -0.180 0.000 0.957 44 T CA -0.811 61.203 62.100 -0.144 0.000 1.002 44 T CB 0.792 69.595 68.868 -0.109 0.000 0.919 44 T HN 0.569 nan 8.240 nan 0.000 0.468 45 P HA 0.266 nan 4.420 nan 0.000 0.274 45 P C -2.219 174.988 177.300 -0.155 0.000 1.231 45 P CA -1.823 61.131 63.100 -0.243 0.000 0.790 45 P CB 0.627 32.072 31.700 -0.425 0.000 0.951 46 P HA -0.150 nan 4.420 nan 0.000 0.215 46 P C 1.398 178.678 177.300 -0.035 0.000 1.153 46 P CA 1.766 64.843 63.100 -0.039 0.000 0.853 46 P CB -0.028 31.665 31.700 -0.011 0.000 0.788 47 K N -0.887 119.503 120.400 -0.016 0.000 2.286 47 K HA -0.059 4.257 4.320 -0.007 0.000 0.203 47 K C 1.373 177.964 176.600 -0.014 0.000 1.045 47 K CA 1.001 57.296 56.287 0.013 0.000 0.935 47 K CB -0.518 32.033 32.500 0.084 0.000 0.737 47 K HN 0.172 nan 8.250 nan 0.000 0.460 48 L N -0.778 120.390 121.223 -0.092 0.000 2.857 48 L HA 0.177 4.513 4.340 -0.007 0.000 0.249 48 L C 1.285 178.089 176.870 -0.109 0.000 1.172 48 L CA -0.173 54.592 54.840 -0.125 0.000 0.980 48 L CB 0.323 42.219 42.059 -0.271 0.000 1.299 48 L HN 0.051 nan 8.230 nan 0.000 0.535 49 E N 1.587 121.739 120.200 -0.080 0.000 2.118 49 E HA -0.257 4.089 4.350 -0.007 0.000 0.195 49 E C 1.471 178.043 176.600 -0.047 0.000 0.992 49 E CA 1.883 58.245 56.400 -0.063 0.000 0.804 49 E CB 0.195 29.869 29.700 -0.044 0.000 0.741 49 E HN 0.543 nan 8.360 nan 0.000 0.458 50 D N -0.407 119.971 120.400 -0.036 0.000 2.349 50 D HA -0.066 4.570 4.640 -0.007 0.000 0.224 50 D C -0.125 176.160 176.300 -0.025 0.000 1.029 50 D CA 0.285 54.270 54.000 -0.025 0.000 0.879 50 D CB 0.045 40.836 40.800 -0.015 0.000 0.906 50 D HN -0.065 nan 8.370 nan 0.000 0.528 51 K N 0.760 121.137 120.400 -0.038 0.000 2.172 51 K HA 0.256 4.572 4.320 -0.007 0.000 0.276 51 K C 0.048 176.628 176.600 -0.034 0.000 1.013 51 K CA -0.578 55.688 56.287 -0.035 0.000 0.913 51 K CB 1.852 34.324 32.500 -0.047 0.000 1.055 51 K HN -0.089 nan 8.250 nan 0.000 0.461 52 S N 3.154 118.841 115.700 -0.021 0.000 2.563 52 S HA 0.030 4.495 4.470 -0.007 0.000 0.284 52 S C -1.148 173.442 174.600 -0.016 0.000 1.331 52 S CA -1.123 57.067 58.200 -0.015 0.000 1.047 52 S CB 0.407 63.602 63.200 -0.008 0.000 0.859 52 S HN 0.372 nan 8.310 nan 0.000 0.514 53 P HA -0.077 nan 4.420 nan 0.000 0.222 53 P C 0.605 177.905 177.300 0.000 0.000 1.147 53 P CA 0.820 63.916 63.100 -0.007 0.000 0.790 53 P CB 0.115 31.813 31.700 -0.003 0.000 0.780 54 D N -0.494 119.906 120.400 -0.000 0.000 2.347 54 D HA 0.003 4.639 4.640 -0.007 0.000 0.215 54 D C 0.357 176.661 176.300 0.007 0.000 0.976 54 D CA 0.278 54.280 54.000 0.004 0.000 0.884 54 D CB -0.397 40.404 40.800 0.002 0.000 0.915 54 D HN -0.020 nan 8.370 nan 0.000 0.526 55 S N 1.226 116.928 115.700 0.004 0.000 2.571 55 S HA -0.059 4.407 4.470 -0.007 0.000 0.298 55 S C -1.447 173.166 174.600 0.022 0.000 1.280 55 S CA -0.781 57.425 58.200 0.010 0.000 1.052 55 S CB 1.103 64.303 63.200 -0.001 0.000 0.799 55 S HN 0.168 nan 8.310 nan 0.000 0.501 56 P HA -0.120 nan 4.420 nan 0.000 0.216 56 P C 0.910 178.254 177.300 0.073 0.000 1.150 56 P CA 1.145 64.276 63.100 0.051 0.000 0.843 56 P CB 0.160 31.892 31.700 0.054 0.000 0.787 57 E N -1.386 118.855 120.200 0.068 0.000 2.047 57 E HA -0.091 4.255 4.350 -0.007 0.000 0.191 57 E C 2.084 178.646 176.600 -0.062 0.000 0.987 57 E CA 1.162 57.602 56.400 0.067 0.000 0.799 57 E CB -0.638 29.107 29.700 0.074 0.000 0.752 57 E HN 0.132 nan 8.360 nan 0.000 0.449 58 M N 0.010 119.581 119.600 -0.049 0.000 2.175 58 M HA -0.128 4.348 4.480 -0.007 0.000 0.264 58 M C 2.317 178.659 176.300 0.070 0.000 1.063 58 M CA 0.961 56.242 55.300 -0.031 0.000 1.119 58 M CB -0.782 31.800 32.600 -0.030 0.000 1.377 58 M HN 0.294 nan 8.290 nan 0.000 0.415 59 C N 0.548 119.879 119.300 0.052 0.000 2.429 59 C HA -0.174 4.282 4.460 -0.007 0.000 0.277 59 C C 2.413 177.449 174.990 0.077 0.000 1.262 59 C CA 1.342 60.395 59.018 0.059 0.000 1.733 59 C CB -1.130 26.632 27.740 0.036 0.000 2.010 59 C HN 0.586 nan 8.230 nan 0.000 0.483 60 D N -0.538 119.918 120.400 0.095 0.000 2.178 60 D HA -0.138 4.497 4.640 -0.007 0.000 0.202 60 D C 1.814 178.200 176.300 0.143 0.000 0.974 60 D CA 0.826 54.904 54.000 0.131 0.000 0.841 60 D CB -0.217 40.705 40.800 0.203 0.000 0.953 60 D HN 0.452 nan 8.370 nan 0.000 0.478 61 F N 1.108 120.989 119.950 -0.116 0.000 2.060 61 F HA -0.027 4.494 4.527 -0.011 0.000 0.295 61 F C 2.259 178.091 175.800 0.055 0.000 1.120 61 F CA 1.741 59.643 58.000 -0.163 0.000 1.205 61 F CB -0.809 37.981 39.000 -0.350 0.000 0.986 61 F HN 0.010 nan 8.300 nan 0.000 0.470 62 A N 0.635 123.569 122.820 0.190 0.000 1.927 62 A HA -0.223 4.093 4.320 -0.007 0.000 0.220 62 A C 2.392 180.032 177.584 0.094 0.000 1.185 62 A CA 2.337 54.464 52.037 0.150 0.000 0.639 62 A CB -1.735 17.346 19.000 0.135 0.000 0.820 62 A HN 0.581 nan 8.150 nan 0.000 0.451 63 A N -0.755 122.097 122.820 0.054 0.000 1.978 63 A HA 0.099 4.415 4.320 -0.007 0.000 0.220 63 A C 2.360 179.957 177.584 0.023 0.000 1.170 63 A CA 1.926 53.996 52.037 0.055 0.000 0.636 63 A CB -1.289 17.736 19.000 0.043 0.000 0.810 63 A HN 0.817 nan 8.150 nan 0.000 0.448 64 G N -1.578 107.151 108.800 -0.118 0.000 2.422 64 G HA2 -0.093 3.863 3.960 -0.007 0.000 0.218 64 G HA3 -0.093 3.863 3.960 -0.007 0.000 0.218 64 G C 1.266 175.931 174.900 -0.391 0.000 1.140 64 G CA 0.948 45.873 45.100 -0.292 0.000 0.775 64 G HN 0.506 nan 8.290 nan 0.000 0.545 65 F N -0.661 119.204 119.950 -0.141 0.000 2.512 65 F HA 0.158 4.686 4.527 0.001 0.000 0.296 65 F C 2.343 178.129 175.800 -0.024 0.000 1.110 65 F CA 0.679 58.613 58.000 -0.111 0.000 1.446 65 F CB -0.159 38.749 39.000 -0.153 0.000 1.092 65 F HN 0.184 nan 8.300 nan 0.000 0.554 66 H N 0.670 119.779 119.070 0.065 0.000 2.353 66 H HA -0.134 4.415 4.556 -0.010 0.000 0.300 66 H C 2.186 177.515 175.328 0.002 0.000 1.090 66 H CA 1.577 57.644 56.048 0.032 0.000 1.327 66 H CB 0.153 29.927 29.762 0.020 0.000 1.383 66 H HN 0.073 nan 8.280 nan 0.000 0.508 67 I N 0.792 121.351 120.570 -0.018 0.000 2.252 67 I HA -0.235 3.931 4.170 -0.007 0.000 0.245 67 I C 2.740 178.798 176.117 -0.097 0.000 1.102 67 I CA 0.602 61.851 61.300 -0.084 0.000 1.385 67 I CB -1.151 36.814 38.000 -0.059 0.000 1.064 67 I HN 0.254 nan 8.210 nan 0.000 0.414 68 L N 0.593 121.769 121.223 -0.078 0.000 2.017 68 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 68 L C 2.547 179.400 176.870 -0.028 0.000 1.073 68 L CA 1.537 56.345 54.840 -0.055 0.000 0.745 68 L CB -0.456 41.578 42.059 -0.042 0.000 0.894 68 L HN -0.058 nan 8.230 nan 0.000 0.432 69 V N -0.202 119.704 119.914 -0.014 0.000 2.343 69 V HA -0.238 3.877 4.120 -0.007 0.000 0.247 69 V C 2.548 178.600 176.094 -0.071 0.000 1.051 69 V CA 1.816 64.102 62.300 -0.024 0.000 1.036 69 V CB -1.532 30.288 31.823 -0.005 0.000 0.654 69 V HN 0.642 nan 8.190 nan 0.000 0.451 70 G N -1.322 107.396 108.800 -0.138 0.000 2.422 70 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.218 70 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.218 70 G C 1.502 176.352 174.900 -0.083 0.000 1.146 70 G CA 0.649 45.665 45.100 -0.140 0.000 0.769 70 G HN 0.538 nan 8.290 nan 0.000 0.547 71 Q N -0.282 119.475 119.800 -0.071 0.000 2.119 71 Q HA 0.038 4.374 4.340 -0.007 0.000 0.201 71 Q C 2.615 178.598 176.000 -0.028 0.000 0.972 71 Q CA 0.790 56.564 55.803 -0.048 0.000 0.847 71 Q CB -0.171 28.538 28.738 -0.048 0.000 0.903 71 Q HN 0.522 nan 8.270 nan 0.000 0.433 72 I N 1.122 121.679 120.570 -0.022 0.000 2.208 72 I HA -0.286 3.879 4.170 -0.007 0.000 0.245 72 I C 1.542 177.660 176.117 0.002 0.000 1.097 72 I CA 1.039 62.336 61.300 -0.005 0.000 1.363 72 I CB -0.315 37.686 38.000 0.002 0.000 1.051 72 I HN 0.157 nan 8.210 nan 0.000 0.413 73 D N 0.839 121.235 120.400 -0.007 0.000 2.144 73 D HA -0.166 4.469 4.640 -0.007 0.000 0.199 73 D C 1.774 178.091 176.300 0.027 0.000 0.984 73 D CA 1.150 55.155 54.000 0.008 0.000 0.834 73 D CB -0.334 40.461 40.800 -0.010 0.000 0.955 73 D HN 0.271 nan 8.370 nan 0.000 0.465 74 D N 0.483 120.882 120.400 -0.001 0.000 2.092 74 D HA -0.128 4.508 4.640 -0.007 0.000 0.193 74 D C 2.022 178.347 176.300 0.041 0.000 0.994 74 D CA 1.574 55.573 54.000 -0.002 0.000 0.828 74 D CB -0.408 40.373 40.800 -0.031 0.000 0.963 74 D HN 0.142 nan 8.370 nan 0.000 0.450 75 A N 0.920 123.756 122.820 0.026 0.000 1.933 75 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 75 A C 2.199 179.809 177.584 0.043 0.000 1.175 75 A CA 0.787 52.843 52.037 0.031 0.000 0.628 75 A CB -0.627 18.382 19.000 0.014 0.000 0.814 75 A HN 0.226 nan 8.150 nan 0.000 0.444 76 L N -0.806 120.444 121.223 0.045 0.000 2.046 76 L HA -0.197 4.138 4.340 -0.007 0.000 0.208 76 L C 2.424 179.328 176.870 0.057 0.000 1.077 76 L CA 2.746 57.610 54.840 0.040 0.000 0.747 76 L CB -1.162 40.917 42.059 0.033 0.000 0.896 76 L HN 0.748 nan 8.230 nan 0.000 0.432 77 H N -0.479 118.585 119.070 -0.009 0.000 2.352 77 H HA -0.177 4.375 4.556 -0.006 0.000 0.299 77 H C 2.283 177.607 175.328 -0.007 0.000 1.097 77 H CA 1.941 57.984 56.048 -0.008 0.000 1.311 77 H CB 0.079 29.836 29.762 -0.010 0.000 1.377 77 H HN 0.283 nan 8.280 nan 0.000 0.504 78 L N -0.308 121.001 121.223 0.144 0.000 2.072 78 L HA -0.053 4.283 4.340 -0.007 0.000 0.205 78 L C 2.924 179.797 176.870 0.005 0.000 1.079 78 L CA 0.822 55.712 54.840 0.083 0.000 0.752 78 L CB -0.589 41.522 42.059 0.086 0.000 0.906 78 L HN 0.426 nan 8.230 nan 0.000 0.436 79 A N 0.094 122.917 122.820 0.004 0.000 1.908 79 A HA -0.247 4.069 4.320 -0.007 0.000 0.218 79 A C 2.098 179.661 177.584 -0.035 0.000 1.181 79 A CA 1.970 54.001 52.037 -0.011 0.000 0.627 79 A CB -0.709 18.289 19.000 -0.003 0.000 0.818 79 A HN 0.474 nan 8.150 nan 0.000 0.445 80 N N -0.391 118.271 118.700 -0.064 0.000 2.289 80 N HA -0.114 4.621 4.740 -0.007 0.000 0.184 80 N C 1.149 176.589 175.510 -0.115 0.000 1.016 80 N CA 1.115 54.107 53.050 -0.096 0.000 0.872 80 N CB -0.124 38.281 38.487 -0.138 0.000 0.973 80 N HN 0.620 nan 8.380 nan 0.000 0.433 81 E N -0.225 119.896 120.200 -0.131 0.000 2.476 81 E HA 0.064 4.410 4.350 -0.007 0.000 0.191 81 E C 0.731 177.301 176.600 -0.049 0.000 1.064 81 E CA -0.072 56.266 56.400 -0.103 0.000 0.866 81 E CB 0.169 29.805 29.700 -0.106 0.000 0.952 81 E HN 0.382 nan 8.360 nan 0.000 0.492 82 G N 2.322 111.098 108.800 -0.040 0.000 2.162 82 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.260 82 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.260 82 G C 0.191 175.083 174.900 -0.012 0.000 0.976 82 G CA 0.147 45.233 45.100 -0.022 0.000 0.655 82 G HN 0.177 nan 8.290 nan 0.000 0.533 83 K N 0.939 121.334 120.400 -0.008 0.000 2.206 83 K HA 0.478 4.794 4.320 -0.007 0.000 0.268 83 K C 1.565 178.168 176.600 0.005 0.000 1.111 83 K CA -0.320 55.968 56.287 0.002 0.000 0.955 83 K CB 1.239 33.747 32.500 0.013 0.000 1.406 83 K HN 0.100 nan 8.250 nan 0.000 0.427 84 V N 2.621 122.536 119.914 0.002 0.000 2.323 84 V HA -0.215 3.901 4.120 -0.007 0.000 0.244 84 V C 1.956 178.053 176.094 0.005 0.000 1.041 84 V CA 1.435 63.736 62.300 0.003 0.000 1.025 84 V CB -0.251 31.572 31.823 0.001 0.000 0.656 84 V HN 0.642 nan 8.190 nan 0.000 0.451 85 K N 0.318 120.720 120.400 0.005 0.000 2.148 85 K HA -0.128 4.188 4.320 -0.007 0.000 0.204 85 K C 2.107 178.711 176.600 0.006 0.000 1.050 85 K CA 1.357 57.647 56.287 0.005 0.000 0.942 85 K CB -0.098 32.404 32.500 0.004 0.000 0.724 85 K HN 0.638 nan 8.250 nan 0.000 0.446 86 E N 0.563 120.769 120.200 0.009 0.000 2.230 86 E HA -0.037 4.309 4.350 -0.007 0.000 0.192 86 E C 1.900 178.509 176.600 0.014 0.000 0.987 86 E CA 0.730 57.137 56.400 0.012 0.000 0.841 86 E CB -0.146 29.564 29.700 0.016 0.000 0.783 86 E HN 0.162 nan 8.360 nan 0.000 0.481 87 A N 1.804 124.634 122.820 0.016 0.000 1.902 87 A HA -0.217 4.098 4.320 -0.007 0.000 0.217 87 A C 2.272 179.861 177.584 0.010 0.000 1.181 87 A CA 1.627 53.674 52.037 0.016 0.000 0.623 87 A CB -0.586 18.422 19.000 0.014 0.000 0.818 87 A HN 0.223 nan 8.150 nan 0.000 0.443 88 Q N -0.766 119.038 119.800 0.007 0.000 2.096 88 Q HA -0.136 4.200 4.340 -0.007 0.000 0.204 88 Q C 2.401 178.404 176.000 0.003 0.000 0.982 88 Q CA 1.533 57.339 55.803 0.005 0.000 0.850 88 Q CB -0.356 28.384 28.738 0.004 0.000 0.901 88 Q HN 0.703 nan 8.270 nan 0.000 0.422 89 A N 0.695 123.517 122.820 0.003 0.000 1.898 89 A HA -0.077 4.239 4.320 -0.007 0.000 0.216 89 A C 2.272 179.855 177.584 -0.002 0.000 1.181 89 A CA 1.403 53.440 52.037 0.000 0.000 0.620 89 A CB -0.821 18.179 19.000 0.001 0.000 0.819 89 A HN 0.412 nan 8.150 nan 0.000 0.442 90 A N -0.019 122.801 122.820 0.001 0.000 1.948 90 A HA 0.078 4.394 4.320 -0.007 0.000 0.220 90 A C 2.447 180.028 177.584 -0.005 0.000 1.177 90 A CA 2.242 54.278 52.037 -0.003 0.000 0.636 90 A CB -0.928 18.074 19.000 0.004 0.000 0.815 90 A HN 1.085 nan 8.150 nan 0.000 0.449 91 A N -1.072 121.748 122.820 -0.001 0.000 2.014 91 A HA -0.076 4.240 4.320 -0.007 0.000 0.218 91 A C 1.933 179.514 177.584 -0.005 0.000 1.163 91 A CA 1.361 53.397 52.037 -0.002 0.000 0.652 91 A CB -0.345 18.657 19.000 0.003 0.000 0.808 91 A HN 0.470 nan 8.150 nan 0.000 0.449 92 E N -0.036 120.161 120.200 -0.004 0.000 2.204 92 E HA -0.184 4.162 4.350 -0.007 0.000 0.195 92 E C 1.871 178.463 176.600 -0.012 0.000 0.990 92 E CA 1.056 57.452 56.400 -0.006 0.000 0.821 92 E CB -0.116 29.581 29.700 -0.004 0.000 0.750 92 E HN 0.780 nan 8.360 nan 0.000 0.477 93 Q N -0.215 119.576 119.800 -0.015 0.000 2.389 93 Q HA 0.052 4.387 4.340 -0.007 0.000 0.204 93 Q C 2.233 178.214 176.000 -0.031 0.000 0.944 93 Q CA 0.101 55.891 55.803 -0.022 0.000 0.908 93 Q CB 0.174 28.898 28.738 -0.022 0.000 1.002 93 Q HN 0.242 nan 8.270 nan 0.000 0.493 94 L N 0.589 121.795 121.223 -0.029 0.000 2.079 94 L HA -0.242 4.094 4.340 -0.007 0.000 0.210 94 L C 2.137 178.975 176.870 -0.053 0.000 1.081 94 L CA 1.264 56.080 54.840 -0.040 0.000 0.752 94 L CB -0.369 41.674 42.059 -0.026 0.000 0.896 94 L HN 0.168 nan 8.230 nan 0.000 0.433 95 K N -0.521 119.855 120.400 -0.040 0.000 2.089 95 K HA -0.200 4.116 4.320 -0.007 0.000 0.210 95 K C 2.058 178.618 176.600 -0.067 0.000 1.048 95 K CA 1.984 58.245 56.287 -0.043 0.000 0.926 95 K CB -0.364 32.123 32.500 -0.022 0.000 0.714 95 K HN 0.309 nan 8.250 nan 0.000 0.448 96 T N 0.548 115.065 114.554 -0.061 0.000 2.788 96 T HA -0.112 4.234 4.350 -0.007 0.000 0.268 96 T C 1.832 176.472 174.700 -0.099 0.000 1.044 96 T CA 1.756 63.816 62.100 -0.067 0.000 1.139 96 T CB -0.271 68.567 68.868 -0.050 0.000 0.867 96 T HN 0.314 nan 8.240 nan 0.000 0.454 97 T N 1.242 115.729 114.554 -0.113 0.000 2.867 97 T HA -0.098 4.248 4.350 -0.007 0.000 0.268 97 T C 2.323 176.880 174.700 -0.238 0.000 1.057 97 T CA 1.022 63.030 62.100 -0.154 0.000 1.136 97 T CB -0.680 68.103 68.868 -0.142 0.000 0.874 97 T HN 0.480 nan 8.240 nan 0.000 0.466 98 C N 2.026 121.180 119.300 -0.244 0.000 2.413 98 C HA -0.098 4.357 4.460 -0.007 0.000 0.277 98 C C 2.652 177.309 174.990 -0.555 0.000 1.228 98 C CA 0.604 59.373 59.018 -0.416 0.000 1.731 98 C CB -1.489 26.105 27.740 -0.243 0.000 2.042 98 C HN 0.656 nan 8.230 nan 0.000 0.468 99 N N 1.217 119.760 118.700 -0.261 0.000 2.188 99 N HA -0.072 4.663 4.740 -0.007 0.000 0.184 99 N C 1.898 177.339 175.510 -0.115 0.000 1.018 99 N CA 1.174 54.142 53.050 -0.137 0.000 0.858 99 N CB -0.223 38.232 38.487 -0.055 0.000 0.989 99 N HN 0.543 nan 8.380 nan 0.000 0.426 100 A N 0.665 123.407 122.820 -0.130 0.000 1.873 100 A HA -0.176 4.140 4.320 -0.007 0.000 0.215 100 A C 2.524 180.050 177.584 -0.098 0.000 1.186 100 A CA 1.092 53.071 52.037 -0.098 0.000 0.616 100 A CB -1.174 17.774 19.000 -0.087 0.000 0.823 100 A HN 0.539 nan 8.150 nan 0.000 0.442 101 C N -0.525 118.700 119.300 -0.125 0.000 2.429 101 C HA -0.129 4.326 4.460 -0.007 0.000 0.277 101 C C 2.562 177.621 174.990 0.115 0.000 1.262 101 C CA 1.447 60.460 59.018 -0.008 0.000 1.733 101 C CB -1.692 25.982 27.740 -0.111 0.000 2.010 101 C HN 0.738 nan 8.230 nan 0.000 0.483 102 H N -0.601 118.486 119.070 0.029 0.000 2.387 102 H HA -0.195 4.358 4.556 -0.005 0.000 0.299 102 H C 2.380 177.702 175.328 -0.009 0.000 1.099 102 H CA 1.721 57.795 56.048 0.044 0.000 1.315 102 H CB -0.180 29.601 29.762 0.031 0.000 1.380 102 H HN 0.596 nan 8.280 nan 0.000 0.513 103 Q N 1.116 120.957 119.800 0.068 0.000 2.096 103 Q HA -0.183 4.153 4.340 -0.007 0.000 0.204 103 Q C 1.744 177.675 176.000 -0.114 0.000 0.982 103 Q CA 1.751 57.542 55.803 -0.020 0.000 0.850 103 Q CB 0.214 28.926 28.738 -0.043 0.000 0.901 103 Q HN 0.417 nan 8.270 nan 0.000 0.422 104 K N -1.476 118.765 120.400 -0.266 0.000 2.098 104 K HA -0.069 4.246 4.320 -0.007 0.000 0.203 104 K C 1.023 177.302 176.600 -0.535 0.000 1.051 104 K CA 1.216 57.134 56.287 -0.616 0.000 0.957 104 K CB 0.239 31.933 32.500 -1.343 0.000 0.738 104 K HN 0.275 nan 8.250 nan 0.000 0.447 105 Y N -0.473 119.898 120.300 0.119 0.000 2.471 105 Y HA 0.270 4.818 4.550 -0.004 0.000 0.249 105 Y C 0.922 176.888 175.900 0.110 0.000 1.116 105 Y CA -0.892 57.280 58.100 0.119 0.000 1.240 105 Y CB 0.670 39.252 38.460 0.204 0.000 1.251 105 Y HN -0.138 nan 8.280 nan 0.000 0.527 106 R N 0.000 120.624 120.500 0.207 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 106 R CA 0.000 56.171 56.100 0.118 0.000 0.921 106 R CB 0.000 30.316 30.300 0.026 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535