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 3iq6_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N -0.072 120.335 120.400 0.011 0.000 2.342 2 D HA 0.393 5.033 4.640 0.000 0.000 0.243 2 D C 1.090 177.411 176.300 0.035 0.000 1.019 2 D CA -0.428 53.586 54.000 0.023 0.000 0.864 2 D CB 1.576 42.389 40.800 0.022 0.000 1.315 2 D HN 0.672 nan 8.370 nan 0.000 0.468 3 L N 0.615 121.873 121.223 0.058 0.000 2.085 3 L HA -0.306 4.034 4.340 0.000 0.000 0.218 3 L C 2.105 179.029 176.870 0.090 0.000 1.080 3 L CA 1.779 56.678 54.840 0.098 0.000 0.776 3 L CB -0.099 42.047 42.059 0.146 0.000 0.891 3 L HN 0.464 nan 8.230 nan 0.000 0.437 4 E N -0.196 120.043 120.200 0.065 0.000 2.049 4 E HA -0.259 4.091 4.350 0.000 0.000 0.198 4 E C 1.790 178.417 176.600 0.045 0.000 1.007 4 E CA 1.868 58.298 56.400 0.051 0.000 0.809 4 E CB -0.253 29.467 29.700 0.034 0.000 0.749 4 E HN 0.692 nan 8.360 nan 0.000 0.450 5 D N 0.246 120.667 120.400 0.034 0.000 2.162 5 D HA -0.052 4.588 4.640 0.000 0.000 0.203 5 D C 1.634 177.950 176.300 0.026 0.000 0.967 5 D CA 0.356 54.371 54.000 0.025 0.000 0.840 5 D CB -0.240 40.569 40.800 0.015 0.000 0.972 5 D HN 0.083 nan 8.370 nan 0.000 0.482 6 N N 0.697 119.411 118.700 0.025 0.000 2.223 6 N HA -0.091 4.649 4.740 0.000 0.000 0.185 6 N C 1.841 177.375 175.510 0.041 0.000 1.016 6 N CA 0.606 53.663 53.050 0.013 0.000 0.863 6 N CB -0.140 38.337 38.487 -0.017 0.000 0.983 6 N HN 0.184 nan 8.380 nan 0.000 0.429 7 M N 1.013 120.658 119.600 0.075 0.000 2.086 7 M HA -0.065 4.415 4.480 0.000 0.000 0.261 7 M C 1.685 178.034 176.300 0.082 0.000 1.067 7 M CA 1.192 56.559 55.300 0.112 0.000 1.116 7 M CB -0.835 31.845 32.600 0.134 0.000 1.348 7 M HN 0.037 nan 8.290 nan 0.000 0.407 8 E N -0.221 120.012 120.200 0.056 0.000 2.160 8 E HA -0.116 4.234 4.350 0.000 0.000 0.195 8 E C 1.991 178.613 176.600 0.036 0.000 0.991 8 E CA 1.458 57.883 56.400 0.042 0.000 0.810 8 E CB -0.524 29.193 29.700 0.029 0.000 0.742 8 E HN 0.482 nan 8.360 nan 0.000 0.466 9 T N 1.415 115.987 114.554 0.030 0.000 2.777 9 T HA -0.107 4.243 4.350 0.000 0.000 0.266 9 T C 1.912 176.627 174.700 0.026 0.000 1.040 9 T CA 0.552 62.664 62.100 0.020 0.000 1.141 9 T CB -0.152 68.721 68.868 0.008 0.000 0.868 9 T HN -0.008 nan 8.240 nan 0.000 0.444 10 L N 1.909 123.156 121.223 0.040 0.000 1.994 10 L HA -0.032 4.308 4.340 0.000 0.000 0.208 10 L C 2.366 179.266 176.870 0.051 0.000 1.071 10 L CA 1.555 56.424 54.840 0.048 0.000 0.745 10 L CB -0.958 41.149 42.059 0.080 0.000 0.892 10 L HN 0.202 nan 8.230 nan 0.000 0.431 11 N N -0.499 118.239 118.700 0.063 0.000 2.104 11 N HA -0.206 4.534 4.740 0.000 0.000 0.190 11 N C 1.517 177.051 175.510 0.040 0.000 1.024 11 N CA 1.653 54.739 53.050 0.059 0.000 0.853 11 N CB -0.119 38.408 38.487 0.066 0.000 1.008 11 N HN 0.305 nan 8.380 nan 0.000 0.424 12 D N -0.269 120.150 120.400 0.032 0.000 2.097 12 D HA -0.095 4.545 4.640 0.000 0.000 0.195 12 D C 1.417 177.728 176.300 0.018 0.000 0.989 12 D CA 1.071 55.084 54.000 0.022 0.000 0.827 12 D CB -0.628 40.183 40.800 0.018 0.000 0.966 12 D HN 0.424 nan 8.370 nan 0.000 0.456 13 N N 0.407 119.117 118.700 0.016 0.000 2.309 13 N HA -0.097 4.643 4.740 0.000 0.000 0.182 13 N C 1.661 177.179 175.510 0.013 0.000 1.018 13 N CA 0.150 53.207 53.050 0.012 0.000 0.876 13 N CB -0.152 38.339 38.487 0.007 0.000 0.972 13 N HN 0.034 nan 8.380 nan 0.000 0.434 14 L N 1.448 122.683 121.223 0.019 0.000 2.079 14 L HA -0.139 4.201 4.340 0.000 0.000 0.210 14 L C 1.582 178.463 176.870 0.017 0.000 1.081 14 L CA 1.768 56.620 54.840 0.020 0.000 0.752 14 L CB -0.314 41.761 42.059 0.028 0.000 0.896 14 L HN 0.061 nan 8.230 nan 0.000 0.433 15 K N -1.236 119.174 120.400 0.018 0.000 2.057 15 K HA -0.095 4.225 4.320 0.000 0.000 0.206 15 K C 1.938 178.545 176.600 0.011 0.000 1.050 15 K CA 1.482 57.779 56.287 0.015 0.000 0.935 15 K CB -0.353 32.157 32.500 0.016 0.000 0.715 15 K HN 0.264 nan 8.250 nan 0.000 0.439 16 V N 2.147 122.068 119.914 0.010 0.000 2.282 16 V HA -0.277 3.843 4.120 0.000 0.000 0.249 16 V C 2.234 178.331 176.094 0.006 0.000 1.057 16 V CA 1.768 64.072 62.300 0.007 0.000 1.032 16 V CB -0.528 31.298 31.823 0.006 0.000 0.645 16 V HN 0.265 nan 8.190 nan 0.000 0.447 17 I N 0.120 120.694 120.570 0.006 0.000 2.226 17 I HA -0.256 3.914 4.170 0.000 0.000 0.245 17 I C 2.549 178.669 176.117 0.006 0.000 1.100 17 I CA 1.753 63.056 61.300 0.005 0.000 1.374 17 I CB -0.564 37.439 38.000 0.005 0.000 1.057 17 I HN 0.400 nan 8.210 nan 0.000 0.413 18 E N 0.981 121.186 120.200 0.008 0.000 2.153 18 E HA -0.215 4.135 4.350 0.000 0.000 0.194 18 E C 1.690 178.294 176.600 0.007 0.000 0.988 18 E CA 1.020 57.425 56.400 0.008 0.000 0.811 18 E CB -0.100 29.606 29.700 0.010 0.000 0.746 18 E HN 0.515 nan 8.360 nan 0.000 0.466 19 K N 0.286 120.690 120.400 0.007 0.000 2.358 19 K HA 0.246 4.566 4.320 0.000 0.000 0.197 19 K C 0.443 177.046 176.600 0.005 0.000 1.025 19 K CA -0.152 56.138 56.287 0.006 0.000 1.104 19 K CB 0.849 33.352 32.500 0.006 0.000 0.855 19 K HN -0.015 nan 8.250 nan 0.000 0.531 20 A N 1.744 124.566 122.820 0.004 0.000 2.577 20 A HA -0.093 4.227 4.320 0.000 0.000 0.233 20 A C 0.319 177.905 177.584 0.003 0.000 1.076 20 A CA 0.494 52.533 52.037 0.003 0.000 0.767 20 A CB 0.171 19.172 19.000 0.003 0.000 1.017 20 A HN 0.165 nan 8.150 nan 0.000 0.511 21 D N -0.692 119.709 120.400 0.003 0.000 2.455 21 D HA 0.087 4.727 4.640 0.000 0.000 0.228 21 D C -0.185 176.117 176.300 0.002 0.000 1.070 21 D CA 0.875 54.876 54.000 0.003 0.000 0.881 21 D CB 0.120 40.921 40.800 0.002 0.000 1.087 21 D HN 0.773 nan 8.370 nan 0.000 0.498 22 N N -0.919 117.782 118.700 0.002 0.000 2.455 22 N HA 0.436 5.176 4.740 0.000 0.000 0.278 22 N C 0.484 175.996 175.510 0.002 0.000 1.291 22 N CA -0.466 52.585 53.050 0.002 0.000 0.780 22 N CB 1.329 39.817 38.487 0.002 0.000 1.520 22 N HN -0.201 nan 8.380 nan 0.000 0.486 23 A N 0.630 123.452 122.820 0.003 0.000 1.917 23 A HA -0.070 4.250 4.320 0.000 0.000 0.219 23 A C 2.139 179.724 177.584 0.002 0.000 1.182 23 A CA 2.488 54.527 52.037 0.003 0.000 0.633 23 A CB -1.608 17.395 19.000 0.005 0.000 0.819 23 A HN 0.961 nan 8.150 nan 0.000 0.448 24 A N -0.587 122.234 122.820 0.002 0.000 1.903 24 A HA -0.309 4.011 4.320 0.000 0.000 0.219 24 A C 2.120 179.703 177.584 -0.001 0.000 1.191 24 A CA 1.997 54.034 52.037 0.000 0.000 0.638 24 A CB -0.694 18.306 19.000 0.000 0.000 0.823 24 A HN 0.707 nan 8.150 nan 0.000 0.451 25 Q N -0.691 119.109 119.800 -0.000 0.000 2.079 25 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 25 Q C 2.164 178.163 176.000 -0.001 0.000 0.974 25 Q CA 1.542 57.344 55.803 -0.001 0.000 0.840 25 Q CB -0.403 28.335 28.738 0.001 0.000 0.898 25 Q HN 0.512 nan 8.270 nan 0.000 0.430 26 V N 1.502 121.416 119.914 -0.001 0.000 2.261 26 V HA -0.295 3.825 4.120 0.000 0.000 0.246 26 V C 2.078 178.168 176.094 -0.006 0.000 1.047 26 V CA 1.951 64.250 62.300 -0.002 0.000 1.015 26 V CB -0.567 31.255 31.823 -0.001 0.000 0.642 26 V HN 0.301 nan 8.190 nan 0.000 0.446 27 K N 0.153 120.550 120.400 -0.006 0.000 2.015 27 K HA -0.316 4.004 4.320 0.000 0.000 0.216 27 K C 2.006 178.599 176.600 -0.012 0.000 1.052 27 K CA 2.412 58.693 56.287 -0.010 0.000 0.937 27 K CB -0.531 31.966 32.500 -0.006 0.000 0.719 27 K HN 0.564 nan 8.250 nan 0.000 0.446 28 D N -0.013 120.382 120.400 -0.009 0.000 2.133 28 D HA -0.195 4.445 4.640 0.000 0.000 0.195 28 D C 1.767 178.061 176.300 -0.011 0.000 0.997 28 D CA 1.600 55.594 54.000 -0.010 0.000 0.840 28 D CB 0.018 40.814 40.800 -0.007 0.000 0.947 28 D HN 0.292 nan 8.370 nan 0.000 0.452 29 A N -0.204 122.611 122.820 -0.008 0.000 1.930 29 A HA -0.041 4.279 4.320 0.000 0.000 0.217 29 A C 2.333 179.912 177.584 -0.009 0.000 1.175 29 A CA 0.831 52.864 52.037 -0.006 0.000 0.627 29 A CB -0.711 18.288 19.000 -0.002 0.000 0.815 29 A HN 0.359 nan 8.150 nan 0.000 0.443 30 L N -0.603 120.613 121.223 -0.012 0.000 2.093 30 L HA -0.143 4.197 4.340 0.000 0.000 0.208 30 L C 2.747 179.603 176.870 -0.024 0.000 1.085 30 L CA 1.643 56.473 54.840 -0.017 0.000 0.755 30 L CB -0.785 41.260 42.059 -0.022 0.000 0.904 30 L HN 0.354 nan 8.230 nan 0.000 0.435 31 T N -0.496 114.043 114.554 -0.026 0.000 2.708 31 T HA -0.204 4.146 4.350 0.000 0.000 0.266 31 T C 1.895 176.575 174.700 -0.032 0.000 1.037 31 T CA 1.283 63.364 62.100 -0.032 0.000 1.146 31 T CB -0.104 68.747 68.868 -0.028 0.000 0.865 31 T HN 0.272 nan 8.240 nan 0.000 0.435 32 K N 0.615 121.001 120.400 -0.024 0.000 2.097 32 K HA 0.060 4.380 4.320 0.000 0.000 0.206 32 K C 2.367 178.952 176.600 -0.025 0.000 1.049 32 K CA 1.164 57.437 56.287 -0.023 0.000 0.933 32 K CB -0.209 32.282 32.500 -0.014 0.000 0.717 32 K HN 0.363 nan 8.250 nan 0.000 0.442 33 M N 0.083 119.672 119.600 -0.020 0.000 2.132 33 M HA -0.101 4.379 4.480 0.000 0.000 0.263 33 M C 2.447 178.727 176.300 -0.034 0.000 1.065 33 M CA 1.389 56.679 55.300 -0.016 0.000 1.122 33 M CB -0.339 32.259 32.600 -0.003 0.000 1.365 33 M HN 0.188 nan 8.290 nan 0.000 0.411 34 A N 0.831 123.627 122.820 -0.040 0.000 1.865 34 A HA -0.113 4.207 4.320 0.000 0.000 0.217 34 A C 2.419 179.952 177.584 -0.085 0.000 1.191 34 A CA 2.158 54.160 52.037 -0.059 0.000 0.623 34 A CB -1.101 17.863 19.000 -0.059 0.000 0.826 34 A HN 0.486 nan 8.150 nan 0.000 0.444 35 A N -0.237 122.538 122.820 -0.075 0.000 1.908 35 A HA 0.083 4.403 4.320 0.000 0.000 0.218 35 A C 2.521 180.050 177.584 -0.092 0.000 1.181 35 A CA 2.453 54.441 52.037 -0.082 0.000 0.627 35 A CB -1.083 17.880 19.000 -0.061 0.000 0.818 35 A HN 1.157 nan 8.150 nan 0.000 0.445 36 A N -0.406 122.368 122.820 -0.078 0.000 1.930 36 A HA 0.202 4.522 4.320 0.000 0.000 0.217 36 A C 2.473 179.964 177.584 -0.155 0.000 1.175 36 A CA 1.981 53.967 52.037 -0.085 0.000 0.627 36 A CB -0.909 18.063 19.000 -0.047 0.000 0.815 36 A HN 1.074 nan 8.150 nan 0.000 0.443 37 A N -0.312 122.409 122.820 -0.165 0.000 1.969 37 A HA 0.249 4.569 4.320 0.000 0.000 0.218 37 A C 2.423 179.796 177.584 -0.352 0.000 1.169 37 A CA 1.777 53.642 52.037 -0.286 0.000 0.635 37 A CB -0.778 18.145 19.000 -0.130 0.000 0.810 37 A HN 0.951 nan 8.150 nan 0.000 0.445 38 A N -0.253 122.429 122.820 -0.230 0.000 1.929 38 A HA -0.115 4.205 4.320 0.000 0.000 0.216 38 A C 1.814 179.300 177.584 -0.163 0.000 1.176 38 A CA 1.914 53.816 52.037 -0.224 0.000 0.628 38 A CB -0.518 18.352 19.000 -0.216 0.000 0.816 38 A HN 0.495 nan 8.150 nan 0.000 0.444 39 D N -0.445 119.866 120.400 -0.149 0.000 2.224 39 D HA 0.115 4.755 4.640 0.000 0.000 0.205 39 D C 1.638 177.880 176.300 -0.096 0.000 0.965 39 D CA 1.033 54.977 54.000 -0.093 0.000 0.852 39 D CB -0.083 40.671 40.800 -0.077 0.000 0.947 39 D HN 0.323 nan 8.370 nan 0.000 0.494 40 A N -1.003 121.676 122.820 -0.236 0.000 2.259 40 A HA 0.067 4.387 4.320 0.000 0.000 0.208 40 A C 1.566 178.927 177.584 -0.371 0.000 1.201 40 A CA -0.205 51.649 52.037 -0.304 0.000 0.824 40 A CB -1.030 17.675 19.000 -0.492 0.000 0.838 40 A HN 0.469 nan 8.150 nan 0.000 0.485 41 W N 1.589 122.636 121.300 -0.421 0.000 2.379 41 W HA -0.185 4.475 4.660 0.000 0.000 0.307 41 W C 1.977 178.529 176.519 0.056 0.000 1.200 41 W CA 2.262 59.478 57.345 -0.216 0.000 1.297 41 W CB 0.042 29.352 29.460 -0.252 0.000 1.140 41 W HN 0.392 nan 8.180 nan 0.000 0.507 42 S N -0.470 115.363 115.700 0.221 0.000 2.679 42 S HA 0.561 5.031 4.470 0.000 0.000 0.233 42 S C 0.362 175.017 174.600 0.091 0.000 0.951 42 S CA -0.144 58.140 58.200 0.140 0.000 0.973 42 S CB -0.629 62.714 63.200 0.240 0.000 0.778 42 S HN 0.236 nan 8.310 nan 0.000 0.477 43 A N 1.357 124.258 122.820 0.136 0.000 2.302 43 A HA 0.639 4.959 4.320 0.000 0.000 0.285 43 A C 0.237 177.874 177.584 0.088 0.000 1.105 43 A CA -0.416 51.700 52.037 0.131 0.000 0.816 43 A CB 0.382 19.489 19.000 0.179 0.000 1.067 43 A HN 0.310 nan 8.150 nan 0.000 0.489 44 T N 4.284 118.824 114.554 -0.024 0.000 2.770 44 T HA 0.551 4.901 4.350 0.000 0.000 0.283 44 T C -2.453 172.125 174.700 -0.203 0.000 0.988 44 T CA -0.748 61.250 62.100 -0.170 0.000 0.957 44 T CB 1.159 69.958 68.868 -0.114 0.000 0.930 44 T HN 0.623 nan 8.240 nan 0.000 0.443 45 P HA 0.272 nan 4.420 nan 0.000 0.274 45 P C -2.327 174.883 177.300 -0.150 0.000 1.231 45 P CA -1.612 61.326 63.100 -0.271 0.000 0.790 45 P CB 0.943 32.354 31.700 -0.481 0.000 0.951 46 P HA -0.171 nan 4.420 nan 0.000 0.214 46 P C 1.340 178.620 177.300 -0.034 0.000 1.163 46 P CA 1.928 65.006 63.100 -0.036 0.000 0.889 46 P CB -0.104 31.588 31.700 -0.012 0.000 0.790 47 K N -0.847 119.544 120.400 -0.015 0.000 2.360 47 K HA -0.035 4.285 4.320 0.000 0.000 0.201 47 K C 1.333 177.936 176.600 0.005 0.000 1.046 47 K CA 0.953 57.245 56.287 0.009 0.000 0.940 47 K CB -0.538 31.991 32.500 0.049 0.000 0.748 47 K HN 0.328 nan 8.250 nan 0.000 0.465 48 L N 0.421 121.612 121.223 -0.055 0.000 3.066 48 L HA 0.136 4.476 4.340 0.000 0.000 0.265 48 L C 1.420 178.232 176.870 -0.095 0.000 1.232 48 L CA -0.178 54.613 54.840 -0.082 0.000 1.031 48 L CB 0.327 42.269 42.059 -0.195 0.000 1.379 48 L HN -0.010 nan 8.230 nan 0.000 0.563 49 E N 1.453 121.612 120.200 -0.069 0.000 2.118 49 E HA -0.234 4.116 4.350 0.000 0.000 0.195 49 E C 0.855 177.431 176.600 -0.040 0.000 0.992 49 E CA 1.955 58.322 56.400 -0.056 0.000 0.804 49 E CB 0.120 29.798 29.700 -0.037 0.000 0.741 49 E HN 0.721 nan 8.360 nan 0.000 0.458 50 D N -0.134 120.249 120.400 -0.028 0.000 2.340 50 D HA 0.004 4.644 4.640 0.000 0.000 0.220 50 D C 0.391 176.683 176.300 -0.014 0.000 1.039 50 D CA 0.171 54.161 54.000 -0.017 0.000 0.866 50 D CB 0.207 41.001 40.800 -0.010 0.000 0.913 50 D HN -0.205 nan 8.370 nan 0.000 0.523 51 K N 0.390 120.776 120.400 -0.022 0.000 2.095 51 K HA 0.355 4.675 4.320 0.000 0.000 0.252 51 K C -0.012 176.580 176.600 -0.014 0.000 0.977 51 K CA -0.661 55.618 56.287 -0.013 0.000 0.900 51 K CB 1.653 34.145 32.500 -0.014 0.000 1.060 51 K HN 0.067 nan 8.250 nan 0.000 0.449 52 S N 1.176 116.877 115.700 0.003 0.000 2.592 52 S HA 0.167 4.637 4.470 0.000 0.000 0.271 52 S C -1.700 172.911 174.600 0.018 0.000 1.326 52 S CA -1.170 57.038 58.200 0.012 0.000 1.024 52 S CB 0.527 63.742 63.200 0.024 0.000 0.921 52 S HN 0.212 nan 8.310 nan 0.000 0.527 53 P HA 0.014 nan 4.420 nan 0.000 0.222 53 P C -0.139 177.199 177.300 0.063 0.000 1.147 53 P CA 0.875 63.983 63.100 0.012 0.000 0.790 53 P CB 0.081 31.790 31.700 0.014 0.000 0.780 54 D N -1.800 118.671 120.400 0.118 0.000 2.342 54 D HA 0.048 4.688 4.640 0.000 0.000 0.221 54 D C 0.431 176.848 176.300 0.194 0.000 1.101 54 D CA 0.257 54.401 54.000 0.242 0.000 0.837 54 D CB -0.326 40.557 40.800 0.138 0.000 0.938 54 D HN 0.040 nan 8.370 nan 0.000 0.508 55 S N 1.983 117.773 115.700 0.151 0.000 2.564 55 S HA 0.106 4.576 4.470 0.000 0.000 0.278 55 S C -1.142 173.531 174.600 0.122 0.000 1.333 55 S CA -1.118 57.138 58.200 0.093 0.000 1.048 55 S CB 1.425 64.656 63.200 0.053 0.000 0.900 55 S HN -0.103 nan 8.310 nan 0.000 0.505 56 P HA -0.099 nan 4.420 nan 0.000 0.218 56 P C 0.678 178.021 177.300 0.070 0.000 1.149 56 P CA 1.239 64.340 63.100 0.003 0.000 0.817 56 P CB 0.097 31.785 31.700 -0.020 0.000 0.785 57 E N -1.113 119.137 120.200 0.084 0.000 2.152 57 E HA -0.102 4.248 4.350 0.000 0.000 0.192 57 E C 2.085 178.663 176.600 -0.036 0.000 0.983 57 E CA 0.946 57.412 56.400 0.110 0.000 0.818 57 E CB -0.667 29.145 29.700 0.186 0.000 0.758 57 E HN 0.068 nan 8.360 nan 0.000 0.467 58 M N -0.327 119.275 119.600 0.004 0.000 2.077 58 M HA -0.094 4.386 4.480 0.000 0.000 0.261 58 M C 1.577 177.891 176.300 0.023 0.000 1.070 58 M CA 1.803 57.083 55.300 -0.033 0.000 1.125 58 M CB -0.402 32.188 32.600 -0.015 0.000 1.339 58 M HN 0.117 nan 8.290 nan 0.000 0.409 59 H N -0.898 118.155 119.070 -0.029 0.000 2.387 59 H HA -0.147 4.409 4.556 0.000 0.000 0.299 59 H C 1.756 177.080 175.328 -0.007 0.000 1.099 59 H CA 2.039 58.078 56.048 -0.015 0.000 1.315 59 H CB -0.484 29.265 29.762 -0.023 0.000 1.380 59 H HN 0.497 nan 8.280 nan 0.000 0.513 60 D N -0.513 119.948 120.400 0.102 0.000 2.178 60 D HA -0.167 4.473 4.640 0.000 0.000 0.202 60 D C 1.980 178.277 176.300 -0.004 0.000 0.974 60 D CA 0.528 54.564 54.000 0.061 0.000 0.841 60 D CB -0.253 40.606 40.800 0.098 0.000 0.953 60 D HN 0.286 nan 8.370 nan 0.000 0.478 61 F N 1.165 120.916 119.950 -0.332 0.000 2.084 61 F HA 0.035 4.562 4.527 0.000 0.000 0.296 61 F C 2.322 177.933 175.800 -0.316 0.000 1.111 61 F CA 1.423 59.113 58.000 -0.517 0.000 1.224 61 F CB -0.237 38.374 39.000 -0.649 0.000 0.991 61 F HN -0.181 nan 8.300 nan 0.000 0.471 62 R N -0.812 119.570 120.500 -0.196 0.000 2.081 62 R HA -0.219 4.121 4.340 0.000 0.000 0.235 62 R C 2.489 178.913 176.300 0.206 0.000 1.131 62 R CA 1.467 57.438 56.100 -0.215 0.000 0.960 62 R CB -1.064 29.032 30.300 -0.341 0.000 0.856 62 R HN 0.475 nan 8.270 nan 0.000 0.436 63 H N 0.169 119.271 119.070 0.054 0.000 2.353 63 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 63 H C 1.915 177.319 175.328 0.127 0.000 1.103 63 H CA 1.907 57.996 56.048 0.069 0.000 1.293 63 H CB -0.138 29.592 29.762 -0.054 0.000 1.372 63 H HN 0.323 nan 8.280 nan 0.000 0.501 64 G N -0.514 108.268 108.800 -0.030 0.000 2.450 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 64 G C 1.677 176.477 174.900 -0.167 0.000 1.130 64 G CA 0.594 45.592 45.100 -0.170 0.000 0.760 64 G HN 0.423 nan 8.290 nan 0.000 0.557 65 F N -1.063 118.862 119.950 -0.041 0.000 2.234 65 F HA 0.081 4.608 4.527 -0.000 0.000 0.296 65 F C 2.406 178.261 175.800 0.091 0.000 1.089 65 F CA 0.093 58.084 58.000 -0.015 0.000 1.343 65 F CB -0.057 38.904 39.000 -0.064 0.000 1.040 65 F HN 0.119 nan 8.300 nan 0.000 0.498 66 W N 0.249 121.643 121.300 0.156 0.000 2.363 66 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 66 W C 2.165 178.665 176.519 -0.032 0.000 1.212 66 W CA 0.449 57.833 57.345 0.065 0.000 1.260 66 W CB -0.736 28.711 29.460 -0.022 0.000 1.131 66 W HN -0.071 nan 8.180 nan 0.000 0.530 67 I N -0.482 120.161 120.570 0.123 0.000 2.202 67 I HA -0.223 3.948 4.170 0.000 0.000 0.242 67 I C 2.269 178.434 176.117 0.079 0.000 1.091 67 I CA 1.230 62.560 61.300 0.050 0.000 1.368 67 I CB -1.645 36.356 38.000 0.001 0.000 1.058 67 I HN 0.020 nan 8.210 nan 0.000 0.410 68 L N 0.980 122.262 121.223 0.098 0.000 2.046 68 L HA -0.118 4.222 4.340 0.000 0.000 0.208 68 L C 2.393 179.316 176.870 0.089 0.000 1.077 68 L CA 1.679 56.578 54.840 0.099 0.000 0.747 68 L CB -0.478 41.676 42.059 0.159 0.000 0.896 68 L HN 0.079 nan 8.230 nan 0.000 0.432 69 I N -0.729 119.897 120.570 0.093 0.000 2.286 69 I HA -0.235 3.935 4.170 0.000 0.000 0.248 69 I C 2.373 178.530 176.117 0.066 0.000 1.115 69 I CA 1.273 62.593 61.300 0.033 0.000 1.392 69 I CB -0.968 37.001 38.000 -0.051 0.000 1.065 69 I HN 0.437 nan 8.210 nan 0.000 0.418 70 G N -0.112 108.748 108.800 0.100 0.000 2.402 70 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 70 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 70 G C 1.561 176.526 174.900 0.109 0.000 1.162 70 G CA 0.267 45.453 45.100 0.142 0.000 0.777 70 G HN 0.388 nan 8.290 nan 0.000 0.539 71 Q N -0.319 119.521 119.800 0.067 0.000 2.172 71 Q HA 0.102 4.442 4.340 0.000 0.000 0.200 71 Q C 2.525 178.533 176.000 0.013 0.000 0.964 71 Q CA 0.676 56.498 55.803 0.032 0.000 0.855 71 Q CB -0.097 28.658 28.738 0.029 0.000 0.918 71 Q HN 0.531 nan 8.270 nan 0.000 0.444 72 I N -0.021 120.566 120.570 0.028 0.000 2.353 72 I HA -0.265 3.905 4.170 0.000 0.000 0.248 72 I C 2.553 178.670 176.117 0.000 0.000 1.119 72 I CA 1.078 62.384 61.300 0.009 0.000 1.417 72 I CB -0.562 37.444 38.000 0.010 0.000 1.078 72 I HN 0.366 nan 8.210 nan 0.000 0.421 73 H N 1.181 120.210 119.070 -0.069 0.000 2.290 73 H HA -0.266 4.290 4.556 -0.000 0.000 0.298 73 H C 1.770 177.015 175.328 -0.138 0.000 1.087 73 H CA 2.367 58.338 56.048 -0.128 0.000 1.291 73 H CB -0.027 29.683 29.762 -0.086 0.000 1.369 73 H HN 0.244 nan 8.280 nan 0.000 0.492 74 D N 0.150 120.311 120.400 -0.397 0.000 2.144 74 D HA -0.089 4.551 4.640 0.000 0.000 0.199 74 D C 2.318 178.530 176.300 -0.147 0.000 0.984 74 D CA 1.421 55.230 54.000 -0.318 0.000 0.834 74 D CB -0.331 40.381 40.800 -0.146 0.000 0.955 74 D HN 0.520 nan 8.370 nan 0.000 0.465 75 A N 0.246 123.007 122.820 -0.098 0.000 1.902 75 A HA -0.124 4.196 4.320 0.000 0.000 0.217 75 A C 2.318 179.867 177.584 -0.058 0.000 1.181 75 A CA 0.838 52.844 52.037 -0.052 0.000 0.623 75 A CB -0.819 18.162 19.000 -0.031 0.000 0.818 75 A HN 0.383 nan 8.150 nan 0.000 0.443 76 L N -1.073 120.087 121.223 -0.105 0.000 2.012 76 L HA -0.222 4.118 4.340 0.000 0.000 0.210 76 L C 2.661 179.485 176.870 -0.076 0.000 1.073 76 L CA 1.857 56.634 54.840 -0.106 0.000 0.748 76 L CB -0.682 41.288 42.059 -0.147 0.000 0.891 76 L HN 0.510 nan 8.230 nan 0.000 0.431 77 H N -0.134 118.903 119.070 -0.055 0.000 2.352 77 H HA -0.194 4.362 4.556 0.000 0.000 0.299 77 H C 2.372 177.677 175.328 -0.037 0.000 1.097 77 H CA 1.520 57.540 56.048 -0.047 0.000 1.311 77 H CB -0.407 29.302 29.762 -0.088 0.000 1.377 77 H HN 0.353 nan 8.280 nan 0.000 0.504 78 L N -0.035 121.237 121.223 0.081 0.000 2.012 78 L HA -0.195 4.145 4.340 0.000 0.000 0.210 78 L C 2.883 179.769 176.870 0.027 0.000 1.073 78 L CA 1.178 56.041 54.840 0.037 0.000 0.748 78 L CB -0.605 41.462 42.059 0.014 0.000 0.891 78 L HN 0.231 nan 8.230 nan 0.000 0.431 79 A N 0.049 122.880 122.820 0.018 0.000 1.933 79 A HA -0.225 4.095 4.320 0.000 0.000 0.218 79 A C 1.991 179.587 177.584 0.020 0.000 1.175 79 A CA 1.998 54.042 52.037 0.012 0.000 0.628 79 A CB -0.823 18.177 19.000 0.001 0.000 0.814 79 A HN 0.539 nan 8.150 nan 0.000 0.444 80 N N -0.411 118.311 118.700 0.036 0.000 2.289 80 N HA -0.128 4.612 4.740 0.000 0.000 0.184 80 N C 0.996 176.529 175.510 0.039 0.000 1.016 80 N CA 1.013 54.090 53.050 0.045 0.000 0.872 80 N CB -0.108 38.428 38.487 0.083 0.000 0.973 80 N HN 0.609 nan 8.380 nan 0.000 0.433 81 E N -0.107 120.116 120.200 0.038 0.000 2.463 81 E HA 0.053 4.403 4.350 0.000 0.000 0.191 81 E C 0.998 177.606 176.600 0.014 0.000 1.083 81 E CA -0.045 56.369 56.400 0.023 0.000 0.872 81 E CB 0.189 29.900 29.700 0.017 0.000 0.966 81 E HN 0.411 nan 8.360 nan 0.000 0.491 82 G N 2.273 111.082 108.800 0.015 0.000 2.189 82 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 82 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 82 G C 0.315 175.219 174.900 0.008 0.000 0.975 82 G CA 0.247 45.352 45.100 0.010 0.000 0.644 82 G HN 0.243 nan 8.290 nan 0.000 0.537 83 K N 1.127 121.532 120.400 0.009 0.000 2.083 83 K HA 0.405 4.725 4.320 0.000 0.000 0.246 83 K C 1.700 178.304 176.600 0.005 0.000 1.160 83 K CA -0.155 56.136 56.287 0.006 0.000 1.060 83 K CB 0.777 33.280 32.500 0.006 0.000 1.417 83 K HN 0.164 nan 8.250 nan 0.000 0.329 84 V N 2.356 122.273 119.914 0.005 0.000 2.261 84 V HA -0.302 3.818 4.120 0.000 0.000 0.246 84 V C 2.021 178.116 176.094 0.003 0.000 1.047 84 V CA 1.684 63.986 62.300 0.004 0.000 1.015 84 V CB -0.275 31.550 31.823 0.003 0.000 0.642 84 V HN 0.645 nan 8.190 nan 0.000 0.446 85 K N 0.171 120.573 120.400 0.003 0.000 2.097 85 K HA -0.182 4.138 4.320 0.000 0.000 0.206 85 K C 2.106 178.708 176.600 0.003 0.000 1.049 85 K CA 1.644 57.933 56.287 0.003 0.000 0.933 85 K CB -0.263 32.239 32.500 0.003 0.000 0.717 85 K HN 0.637 nan 8.250 nan 0.000 0.442 86 E N 1.141 121.342 120.200 0.002 0.000 2.072 86 E HA -0.160 4.190 4.350 0.000 0.000 0.191 86 E C 2.207 178.808 176.600 0.001 0.000 0.985 86 E CA 1.178 57.579 56.400 0.002 0.000 0.801 86 E CB -0.327 29.374 29.700 0.002 0.000 0.750 86 E HN 0.290 nan 8.360 nan 0.000 0.452 87 A N 1.811 124.632 122.820 0.002 0.000 1.940 87 A HA -0.257 4.063 4.320 0.000 0.000 0.219 87 A C 2.208 179.792 177.584 -0.000 0.000 1.176 87 A CA 1.749 53.786 52.037 -0.000 0.000 0.631 87 A CB -0.616 18.384 19.000 0.000 0.000 0.814 87 A HN 0.237 nan 8.150 nan 0.000 0.446 88 Q N -0.916 118.885 119.800 0.001 0.000 2.170 88 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 88 Q C 2.374 178.376 176.000 0.003 0.000 0.976 88 Q CA 1.195 56.999 55.803 0.003 0.000 0.858 88 Q CB -0.329 28.411 28.738 0.003 0.000 0.907 88 Q HN 0.718 nan 8.270 nan 0.000 0.433 89 A N 0.826 123.647 122.820 0.003 0.000 1.897 89 A HA -0.055 4.265 4.320 0.000 0.000 0.215 89 A C 2.261 179.846 177.584 0.003 0.000 1.181 89 A CA 1.377 53.416 52.037 0.003 0.000 0.620 89 A CB -0.686 18.316 19.000 0.003 0.000 0.821 89 A HN 0.386 nan 8.150 nan 0.000 0.443 90 A N -0.070 122.750 122.820 0.001 0.000 1.972 90 A HA 0.170 4.490 4.320 0.000 0.000 0.219 90 A C 2.446 180.031 177.584 0.001 0.000 1.169 90 A CA 1.943 53.980 52.037 -0.001 0.000 0.635 90 A CB -0.892 18.104 19.000 -0.006 0.000 0.810 90 A HN 1.009 nan 8.150 nan 0.000 0.446 91 A N -0.312 122.509 122.820 0.002 0.000 1.902 91 A HA -0.153 4.167 4.320 0.000 0.000 0.217 91 A C 1.974 179.562 177.584 0.007 0.000 1.181 91 A CA 1.684 53.724 52.037 0.005 0.000 0.623 91 A CB -0.391 18.611 19.000 0.005 0.000 0.818 91 A HN 0.471 nan 8.150 nan 0.000 0.443 92 E N 0.196 120.400 120.200 0.007 0.000 2.017 92 E HA -0.216 4.134 4.350 0.000 0.000 0.193 92 E C 2.229 178.833 176.600 0.007 0.000 0.997 92 E CA 1.533 57.938 56.400 0.008 0.000 0.804 92 E CB -0.609 29.096 29.700 0.007 0.000 0.757 92 E HN 0.785 nan 8.360 nan 0.000 0.448 93 Q N 0.497 120.301 119.800 0.006 0.000 2.135 93 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 93 Q C 2.364 178.367 176.000 0.005 0.000 0.981 93 Q CA 1.402 57.208 55.803 0.006 0.000 0.856 93 Q CB -0.532 28.210 28.738 0.006 0.000 0.902 93 Q HN 0.275 nan 8.270 nan 0.000 0.425 94 L N -1.045 120.181 121.223 0.006 0.000 2.549 94 L HA -0.058 4.282 4.340 0.000 0.000 0.230 94 L C 1.501 178.370 176.870 -0.002 0.000 1.162 94 L CA 1.453 56.296 54.840 0.006 0.000 0.834 94 L CB -0.214 41.851 42.059 0.011 0.000 0.947 94 L HN -0.097 nan 8.230 nan 0.000 0.452 95 K N -0.563 119.835 120.400 -0.002 0.000 2.167 95 K HA 0.004 4.324 4.320 0.000 0.000 0.203 95 K C 2.039 178.626 176.600 -0.023 0.000 1.052 95 K CA 1.154 57.435 56.287 -0.009 0.000 0.956 95 K CB -0.487 32.015 32.500 0.004 0.000 0.735 95 K HN 0.401 nan 8.250 nan 0.000 0.451 96 C N 1.068 120.361 119.300 -0.012 0.000 2.403 96 C HA -0.123 4.337 4.460 0.000 0.000 0.279 96 C C 2.624 177.597 174.990 -0.027 0.000 1.269 96 C CA 1.265 60.275 59.018 -0.013 0.000 1.774 96 C CB -0.878 26.861 27.740 -0.002 0.000 1.993 96 C HN 0.529 nan 8.230 nan 0.000 0.496 97 T N -0.500 114.035 114.554 -0.031 0.000 2.851 97 T HA -0.123 4.227 4.350 0.000 0.000 0.262 97 T C 1.839 176.471 174.700 -0.113 0.000 1.043 97 T CA 1.601 63.673 62.100 -0.047 0.000 1.140 97 T CB -0.380 68.474 68.868 -0.024 0.000 0.872 97 T HN 0.615 nan 8.240 nan 0.000 0.446 98 C N 2.281 121.498 119.300 -0.138 0.000 2.418 98 C HA -0.128 4.332 4.460 0.000 0.000 0.280 98 C C 2.653 177.364 174.990 -0.465 0.000 1.223 98 C CA 0.801 59.635 59.018 -0.306 0.000 1.736 98 C CB -1.532 26.090 27.740 -0.198 0.000 2.056 98 C HN 0.655 nan 8.230 nan 0.000 0.459 99 N N 1.358 119.925 118.700 -0.223 0.000 2.192 99 N HA -0.157 4.583 4.740 0.000 0.000 0.188 99 N C 1.798 177.267 175.510 -0.068 0.000 1.013 99 N CA 1.257 54.249 53.050 -0.097 0.000 0.863 99 N CB -0.246 38.231 38.487 -0.017 0.000 0.990 99 N HN 0.596 nan 8.380 nan 0.000 0.430 100 A N 0.517 123.291 122.820 -0.076 0.000 1.902 100 A HA -0.176 4.144 4.320 0.000 0.000 0.217 100 A C 2.497 180.071 177.584 -0.015 0.000 1.181 100 A CA 1.156 53.172 52.037 -0.034 0.000 0.623 100 A CB -0.990 17.997 19.000 -0.021 0.000 0.818 100 A HN 0.563 nan 8.150 nan 0.000 0.443 101 C N -1.091 118.174 119.300 -0.058 0.000 2.485 101 C HA 0.071 4.531 4.460 0.000 0.000 0.278 101 C C 2.449 177.547 174.990 0.180 0.000 1.356 101 C CA 0.884 59.934 59.018 0.055 0.000 1.747 101 C CB -1.560 26.123 27.740 -0.095 0.000 2.001 101 C HN 0.735 nan 8.230 nan 0.000 0.501 102 H N -0.866 118.242 119.070 0.064 0.000 2.389 102 H HA -0.090 4.466 4.556 0.000 0.000 0.299 102 H C 1.995 177.327 175.328 0.007 0.000 1.081 102 H CA 1.034 57.118 56.048 0.060 0.000 1.345 102 H CB 0.012 29.803 29.762 0.047 0.000 1.393 102 H HN 0.381 nan 8.280 nan 0.000 0.520 103 Q N 0.879 120.738 119.800 0.098 0.000 2.561 103 Q HA -0.115 4.225 4.340 0.000 0.000 0.217 103 Q C 1.100 177.042 176.000 -0.097 0.000 0.980 103 Q CA 1.253 57.059 55.803 0.005 0.000 0.927 103 Q CB 0.158 28.892 28.738 -0.007 0.000 0.980 103 Q HN 0.719 nan 8.270 nan 0.000 0.525 104 K N -3.684 116.603 120.400 -0.188 0.000 2.588 104 K HA 0.132 4.452 4.320 0.000 0.000 0.216 104 K C 0.392 176.435 176.600 -0.929 0.000 1.382 104 K CA -0.009 55.944 56.287 -0.558 0.000 1.008 104 K CB 0.467 32.538 32.500 -0.716 0.000 1.138 104 K HN -0.011 nan 8.250 nan 0.000 0.619 105 Y N 0.838 121.202 120.300 0.107 0.000 2.648 105 Y HA 0.316 4.866 4.550 -0.000 0.000 0.270 105 Y C 0.816 176.773 175.900 0.095 0.000 1.043 105 Y CA -0.962 57.201 58.100 0.104 0.000 1.238 105 Y CB 0.886 39.474 38.460 0.212 0.000 1.385 105 Y HN -0.069 nan 8.280 nan 0.000 0.569 106 R N 0.000 120.617 120.500 0.196 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.160 56.100 0.100 0.000 0.921 106 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535