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 3dex_1_H DATA FIRST_RESID 10 DATA SEQUENCE PHTHRVQIEY CTQCRWLPRA AWLAQELLTT FETELTELAL KPGTGGVFVV DATA SEQUENCE RVDDEVVWDR REQGFPEPTA VKRLVRDRVA PEK 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.227 177.300 -0.121 0.000 1.155 10 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 10 P CB 0.000 31.536 31.700 -0.274 0.000 0.726 11 H N -0.026 119.058 119.070 0.024 0.000 2.886 11 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 11 H C 0.287 175.602 175.328 -0.022 0.000 1.246 11 H CA 1.115 57.172 56.048 0.014 0.000 1.142 11 H CB -1.759 28.009 29.762 0.009 0.000 1.358 11 H HN 0.678 nan 8.280 nan 0.000 0.406 12 T N -3.581 110.979 114.554 0.011 0.000 3.170 12 T HA 0.132 4.482 4.350 -0.000 0.000 0.288 12 T C 0.179 174.754 174.700 -0.209 0.000 0.992 12 T CA -0.369 61.665 62.100 -0.110 0.000 0.909 12 T CB 0.558 69.310 68.868 -0.193 0.000 1.133 12 T HN 0.352 nan 8.240 nan 0.000 0.530 13 H N 1.461 120.542 119.070 0.017 0.000 2.495 13 H HA 0.621 5.177 4.556 -0.000 0.000 0.348 13 H C -0.558 174.766 175.328 -0.008 0.000 1.113 13 H CA -0.639 55.402 56.048 -0.011 0.000 1.195 13 H CB 2.235 31.973 29.762 -0.040 0.000 1.521 13 H HN 0.210 nan 8.280 nan 0.000 0.509 14 R N 2.179 122.750 120.500 0.118 0.000 2.589 14 R HA 0.580 4.920 4.340 -0.000 0.000 0.293 14 R C -1.486 174.825 176.300 0.018 0.000 0.963 14 R CA -0.710 55.421 56.100 0.053 0.000 0.905 14 R CB 1.190 31.509 30.300 0.032 0.000 1.144 14 R HN 0.311 nan 8.270 nan 0.000 0.459 15 V N 3.497 123.410 119.914 -0.003 0.000 2.735 15 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 15 V C -0.839 175.240 176.094 -0.026 0.000 1.061 15 V CA -0.721 61.559 62.300 -0.032 0.000 0.913 15 V CB 1.852 33.642 31.823 -0.055 0.000 1.005 15 V HN 0.798 nan 8.190 nan 0.000 0.428 16 Q N 3.339 123.119 119.800 -0.034 0.000 2.359 16 Q HA 0.702 5.042 4.340 -0.000 0.000 0.274 16 Q C -1.990 173.977 176.000 -0.055 0.000 1.074 16 Q CA -0.656 55.129 55.803 -0.031 0.000 0.810 16 Q CB 2.505 31.232 28.738 -0.019 0.000 1.342 16 Q HN 0.759 nan 8.270 nan 0.000 0.427 17 I N 2.961 123.495 120.570 -0.060 0.000 2.439 17 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 17 I C -0.730 175.342 176.117 -0.075 0.000 1.021 17 I CA -0.483 60.738 61.300 -0.132 0.000 1.091 17 I CB 1.972 39.874 38.000 -0.163 0.000 1.242 17 I HN 0.624 nan 8.210 nan 0.000 0.439 18 E N 7.411 127.524 120.200 -0.145 0.000 2.092 18 E HA 0.310 4.660 4.350 -0.000 0.000 0.271 18 E C -1.624 174.891 176.600 -0.143 0.000 0.919 18 E CA -0.663 55.682 56.400 -0.091 0.000 0.760 18 E CB 0.948 30.600 29.700 -0.081 0.000 1.106 18 E HN 0.474 nan 8.360 nan 0.000 0.408 19 Y N 1.546 121.769 120.300 -0.128 0.000 2.409 19 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 19 Y C -0.280 175.758 175.900 0.229 0.000 1.033 19 Y CA -2.209 55.944 58.100 0.088 0.000 1.094 19 Y CB 0.359 38.940 38.460 0.202 0.000 1.210 19 Y HN 0.412 nan 8.280 nan 0.000 0.456 20 C N 4.269 123.792 119.300 0.371 0.000 2.657 20 C HA 0.142 4.601 4.460 -0.000 0.000 0.404 20 C C 1.882 176.864 174.990 -0.014 0.000 1.369 20 C CA 1.024 60.060 59.018 0.030 0.000 1.665 20 C CB -0.891 26.762 27.740 -0.144 0.000 2.453 20 C HN 1.163 nan 8.230 nan 0.000 0.599 21 T N 2.825 117.290 114.554 -0.149 0.000 2.777 21 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 21 T C 1.826 176.509 174.700 -0.028 0.000 1.040 21 T CA 1.825 63.898 62.100 -0.045 0.000 1.141 21 T CB -0.159 68.644 68.868 -0.108 0.000 0.868 21 T HN 0.896 nan 8.240 nan 0.000 0.444 22 Q N 0.411 120.151 119.800 -0.100 0.000 2.170 22 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 22 Q C 2.564 178.458 176.000 -0.177 0.000 0.976 22 Q CA 1.168 56.904 55.803 -0.111 0.000 0.858 22 Q CB -1.068 27.600 28.738 -0.116 0.000 0.907 22 Q HN 0.643 nan 8.270 nan 0.000 0.433 23 C N 1.001 120.092 119.300 -0.349 0.000 2.546 23 C HA 0.151 4.611 4.460 -0.000 0.000 0.275 23 C C 0.613 175.359 174.990 -0.406 0.000 1.393 23 C CA -0.553 58.095 59.018 -0.615 0.000 1.703 23 C CB -1.044 25.766 27.740 -1.550 0.000 1.710 23 C HN 0.429 nan 8.230 nan 0.000 0.581 24 R N -0.627 119.817 120.500 -0.093 0.000 3.333 24 R HA -0.179 4.161 4.340 -0.000 0.000 0.256 24 R C -0.366 176.133 176.300 0.331 0.000 1.010 24 R CA 0.637 56.803 56.100 0.110 0.000 0.680 24 R CB -2.014 28.339 30.300 0.088 0.000 1.102 24 R HN 0.629 nan 8.270 nan 0.000 0.440 25 W N -0.028 121.440 121.300 0.280 0.000 3.239 25 W HA 0.146 4.806 4.660 -0.000 0.000 0.368 25 W C 1.720 178.392 176.519 0.255 0.000 1.154 25 W CA -0.748 56.789 57.345 0.320 0.000 1.860 25 W CB -0.424 29.306 29.460 0.451 0.000 1.094 25 W HN 0.205 nan 8.180 nan 0.000 0.643 26 L N 3.143 124.566 121.223 0.334 0.000 1.994 26 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 26 L C -0.103 176.739 176.870 -0.048 0.000 1.071 26 L CA 2.404 57.160 54.840 -0.141 0.000 0.745 26 L CB -1.710 40.363 42.059 0.022 0.000 0.892 26 L HN -0.268 nan 8.230 nan 0.000 0.431 27 P HA -0.258 nan 4.420 nan 0.000 0.216 27 P C 1.351 178.754 177.300 0.171 0.000 1.153 27 P CA 2.177 65.341 63.100 0.107 0.000 0.858 27 P CB -0.363 31.402 31.700 0.109 0.000 0.789 28 R N -0.076 120.557 120.500 0.221 0.000 2.148 28 R HA 0.131 4.471 4.340 -0.000 0.000 0.223 28 R C 2.254 178.776 176.300 0.370 0.000 1.088 28 R CA 1.186 57.478 56.100 0.321 0.000 0.985 28 R CB -1.217 29.196 30.300 0.189 0.000 0.880 28 R HN 0.025 nan 8.270 nan 0.000 0.451 29 A N 1.829 124.805 122.820 0.259 0.000 1.872 29 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 29 A C 2.530 180.118 177.584 0.008 0.000 1.187 29 A CA 1.271 53.389 52.037 0.135 0.000 0.614 29 A CB -0.679 18.177 19.000 -0.240 0.000 0.826 29 A HN 0.482 nan 8.150 nan 0.000 0.442 30 A N -1.175 121.638 122.820 -0.013 0.000 1.902 30 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 30 A C 1.980 179.605 177.584 0.067 0.000 1.181 30 A CA 1.708 53.746 52.037 0.001 0.000 0.623 30 A CB -0.949 18.058 19.000 0.012 0.000 0.818 30 A HN 0.936 nan 8.150 nan 0.000 0.443 31 W N 0.460 121.753 121.300 -0.012 0.000 2.355 31 W HA -0.154 4.506 4.660 -0.000 0.000 0.309 31 W C 1.736 178.251 176.519 -0.007 0.000 1.206 31 W CA 1.658 59.001 57.345 -0.004 0.000 1.284 31 W CB -0.578 28.888 29.460 0.009 0.000 1.145 31 W HN 0.235 nan 8.180 nan 0.000 0.502 32 L N 0.840 121.722 121.223 -0.568 0.000 2.083 32 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 32 L C 2.543 179.150 176.870 -0.438 0.000 1.083 32 L CA 1.859 56.215 54.840 -0.807 0.000 0.752 32 L CB -1.109 40.696 42.059 -0.423 0.000 0.899 32 L HN 0.191 nan 8.230 nan 0.000 0.433 33 A N -0.804 121.875 122.820 -0.235 0.000 1.908 33 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 33 A C 2.167 179.671 177.584 -0.134 0.000 1.181 33 A CA 1.973 53.925 52.037 -0.142 0.000 0.627 33 A CB -0.586 18.363 19.000 -0.085 0.000 0.818 33 A HN 0.561 nan 8.150 nan 0.000 0.445 34 Q N -0.908 118.804 119.800 -0.146 0.000 2.079 34 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 34 Q C 2.003 177.915 176.000 -0.148 0.000 0.974 34 Q CA 1.431 57.173 55.803 -0.102 0.000 0.840 34 Q CB -0.086 28.628 28.738 -0.041 0.000 0.898 34 Q HN 0.648 nan 8.270 nan 0.000 0.430 35 E N 0.412 120.434 120.200 -0.296 0.000 2.038 35 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 35 E C 2.134 178.626 176.600 -0.180 0.000 1.000 35 E CA 1.094 57.322 56.400 -0.287 0.000 0.803 35 E CB -0.256 29.127 29.700 -0.529 0.000 0.750 35 E HN 0.427 nan 8.360 nan 0.000 0.448 36 L N 0.383 121.519 121.223 -0.146 0.000 2.093 36 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 36 L C 2.651 179.579 176.870 0.096 0.000 1.085 36 L CA 0.657 55.523 54.840 0.044 0.000 0.755 36 L CB -0.360 41.719 42.059 0.033 0.000 0.904 36 L HN 0.080 nan 8.230 nan 0.000 0.435 37 L N -0.866 120.365 121.223 0.013 0.000 2.217 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 37 L C 2.677 179.550 176.870 0.004 0.000 1.107 37 L CA 1.285 56.144 54.840 0.032 0.000 0.783 37 L CB -0.384 41.679 42.059 0.006 0.000 0.919 37 L HN 0.281 nan 8.230 nan 0.000 0.442 38 T N -1.973 112.554 114.554 -0.046 0.000 2.942 38 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 38 T C 1.758 176.380 174.700 -0.131 0.000 1.062 38 T CA 1.726 63.786 62.100 -0.066 0.000 1.139 38 T CB 0.056 68.885 68.868 -0.065 0.000 0.883 38 T HN 0.245 nan 8.240 nan 0.000 0.468 39 T N 0.456 114.871 114.554 -0.233 0.000 2.978 39 T HA 0.211 4.561 4.350 -0.000 0.000 0.262 39 T C 0.435 174.731 174.700 -0.672 0.000 1.063 39 T CA 0.612 62.407 62.100 -0.509 0.000 1.140 39 T CB -0.136 68.275 68.868 -0.760 0.000 0.886 39 T HN 0.445 nan 8.240 nan 0.000 0.470 40 F N 1.193 121.125 119.950 -0.031 0.000 2.850 40 F HA 0.288 4.815 4.527 -0.000 0.000 0.329 40 F C 1.491 177.300 175.800 0.014 0.000 1.182 40 F CA -0.808 57.181 58.000 -0.017 0.000 1.270 40 F CB 0.032 39.015 39.000 -0.029 0.000 0.979 40 F HN 0.150 nan 8.300 nan 0.000 0.506 41 E N -0.616 119.656 120.200 0.120 0.000 2.118 41 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 41 E C 2.094 178.813 176.600 0.199 0.000 0.992 41 E CA 1.943 58.424 56.400 0.136 0.000 0.804 41 E CB -0.592 29.156 29.700 0.080 0.000 0.741 41 E HN 0.265 nan 8.360 nan 0.000 0.458 42 T N -1.469 113.149 114.554 0.107 0.000 3.088 42 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 42 T C 1.013 175.628 174.700 -0.142 0.000 1.122 42 T CA 0.966 63.049 62.100 -0.028 0.000 1.095 42 T CB -0.046 68.798 68.868 -0.041 0.000 0.930 42 T HN 0.172 nan 8.240 nan 0.000 0.508 43 E N 0.076 120.314 120.200 0.064 0.000 2.490 43 E HA 0.401 4.751 4.350 -0.000 0.000 0.209 43 E C -0.129 176.577 176.600 0.177 0.000 0.971 43 E CA 0.013 56.473 56.400 0.099 0.000 0.988 43 E CB 0.548 30.346 29.700 0.163 0.000 1.029 43 E HN 0.475 nan 8.360 nan 0.000 0.496 44 L N 0.679 122.035 121.223 0.222 0.000 2.295 44 L HA 0.307 4.647 4.340 -0.000 0.000 0.285 44 L C 1.348 178.365 176.870 0.245 0.000 1.035 44 L CA -0.243 54.720 54.840 0.204 0.000 0.806 44 L CB 1.678 43.826 42.059 0.148 0.000 1.214 44 L HN 0.006 nan 8.230 nan 0.000 0.426 45 T N 1.495 116.145 114.554 0.161 0.000 2.942 45 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 45 T C 0.319 175.037 174.700 0.030 0.000 1.062 45 T CA 0.965 63.121 62.100 0.094 0.000 1.139 45 T CB 0.148 69.052 68.868 0.060 0.000 0.883 45 T HN 0.809 nan 8.240 nan 0.000 0.468 46 E N -0.846 119.378 120.200 0.042 0.000 2.389 46 E HA 0.404 4.754 4.350 -0.000 0.000 0.281 46 E C -1.947 174.665 176.600 0.021 0.000 1.111 46 E CA -0.965 55.446 56.400 0.019 0.000 0.869 46 E CB 0.419 30.121 29.700 0.003 0.000 1.259 46 E HN 0.192 nan 8.360 nan 0.000 0.434 47 L N 1.399 122.628 121.223 0.010 0.000 2.381 47 L HA 0.881 5.221 4.340 -0.000 0.000 0.274 47 L C -1.355 175.514 176.870 -0.002 0.000 0.988 47 L CA -0.525 54.316 54.840 0.001 0.000 0.824 47 L CB 1.552 43.608 42.059 -0.004 0.000 1.263 47 L HN 0.863 nan 8.230 nan 0.000 0.410 48 A N 5.569 128.388 122.820 -0.002 0.000 2.340 48 A HA 0.798 5.118 4.320 -0.000 0.000 0.331 48 A C -1.276 176.319 177.584 0.018 0.000 1.140 48 A CA -0.610 51.433 52.037 0.009 0.000 0.801 48 A CB 1.293 20.300 19.000 0.011 0.000 1.234 48 A HN 0.707 nan 8.150 nan 0.000 0.469 49 L N 1.830 123.083 121.223 0.050 0.000 2.305 49 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 49 L C 0.162 177.143 176.870 0.186 0.000 1.013 49 L CA -0.301 54.611 54.840 0.121 0.000 0.819 49 L CB 1.580 43.694 42.059 0.092 0.000 1.227 49 L HN 0.756 nan 8.230 nan 0.000 0.417 50 K N 5.491 125.991 120.400 0.167 0.000 2.339 50 K HA 0.485 4.804 4.320 -0.000 0.000 0.264 50 K C -2.597 173.929 176.600 -0.123 0.000 0.986 50 K CA -1.755 54.562 56.287 0.050 0.000 0.866 50 K CB 1.708 34.203 32.500 -0.008 0.000 1.103 50 K HN 0.132 nan 8.250 nan 0.000 0.441 51 P HA 0.048 nan 4.420 nan 0.000 0.264 51 P C -0.541 176.523 177.300 -0.393 0.000 1.193 51 P CA -0.008 62.741 63.100 -0.585 0.000 0.763 51 P CB 1.155 32.706 31.700 -0.248 0.000 0.810 52 G N 1.626 110.154 108.800 -0.454 0.000 2.735 52 G HA2 0.456 4.416 3.960 -0.000 0.000 0.301 52 G HA3 0.456 4.416 3.960 -0.000 0.000 0.301 52 G C 0.407 175.214 174.900 -0.154 0.000 1.279 52 G CA -0.372 44.597 45.100 -0.219 0.000 1.019 52 G HN 0.323 nan 8.290 nan 0.000 0.497 53 T N -0.126 114.376 114.554 -0.087 0.000 3.407 53 T HA 0.329 4.679 4.350 -0.000 0.000 0.204 53 T C 1.037 175.695 174.700 -0.070 0.000 0.879 53 T CA 0.997 63.058 62.100 -0.066 0.000 2.438 53 T CB -0.543 68.302 68.868 -0.038 0.000 1.594 53 T HN 0.815 nan 8.240 nan 0.000 0.353 54 G N -1.276 107.497 108.800 -0.045 0.000 2.544 54 G HA2 0.475 4.435 3.960 -0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 -0.000 0.000 0.313 54 G C 0.766 175.655 174.900 -0.019 0.000 1.316 54 G CA -0.022 45.040 45.100 -0.062 0.000 0.944 54 G HN 1.012 nan 8.290 nan 0.000 0.489 55 G N 0.423 109.174 108.800 -0.082 0.000 2.205 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.269 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.269 55 G C 0.548 175.670 174.900 0.370 0.000 0.977 55 G CA 0.571 45.715 45.100 0.073 0.000 0.652 55 G HN 1.298 nan 8.290 nan 0.000 0.539 56 V N 0.128 120.207 119.914 0.276 0.000 2.508 56 V HA 0.562 4.681 4.120 -0.000 0.000 0.281 56 V C 0.018 176.416 176.094 0.507 0.000 1.041 56 V CA 0.375 62.860 62.300 0.309 0.000 1.016 56 V CB 1.135 33.036 31.823 0.129 0.000 0.984 56 V HN 0.388 nan 8.190 nan 0.000 0.478 57 F N 5.713 125.846 119.950 0.305 0.000 3.228 57 F HA 0.581 5.108 4.527 0.000 0.000 0.385 57 F C -0.712 175.196 175.800 0.181 0.000 1.247 57 F CA -0.492 57.656 58.000 0.247 0.000 1.211 57 F CB 1.442 40.511 39.000 0.114 0.000 1.719 57 F HN 0.378 nan 8.300 nan 0.000 0.630 58 V N 5.706 125.581 119.914 -0.065 0.000 2.823 58 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 58 V C -1.827 174.239 176.094 -0.047 0.000 1.072 58 V CA -0.524 61.812 62.300 0.060 0.000 0.937 58 V CB 2.271 34.136 31.823 0.070 0.000 1.013 58 V HN 0.291 nan 8.190 nan 0.000 0.430 59 V N 6.638 126.596 119.914 0.075 0.000 2.459 59 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 59 V C 0.070 176.181 176.094 0.028 0.000 1.029 59 V CA -0.613 61.694 62.300 0.012 0.000 0.874 59 V CB 1.651 33.494 31.823 0.032 0.000 0.985 59 V HN 0.958 nan 8.190 nan 0.000 0.438 60 R N 2.625 123.118 120.500 -0.012 0.000 2.670 60 R HA 0.802 5.142 4.340 -0.000 0.000 0.289 60 R C -1.633 174.649 176.300 -0.030 0.000 0.965 60 R CA -0.605 55.489 56.100 -0.011 0.000 0.899 60 R CB 2.378 32.671 30.300 -0.012 0.000 1.173 60 R HN 0.533 nan 8.270 nan 0.000 0.456 61 V N 3.826 123.718 119.914 -0.035 0.000 2.443 61 V HA 0.162 4.282 4.120 -0.000 0.000 0.293 61 V C -0.667 175.412 176.094 -0.024 0.000 1.021 61 V CA -0.682 61.583 62.300 -0.058 0.000 0.848 61 V CB 1.585 33.337 31.823 -0.118 0.000 0.998 61 V HN 0.887 nan 8.190 nan 0.000 0.424 62 D N 3.852 124.256 120.400 0.007 0.000 2.699 62 D HA -0.186 4.454 4.640 -0.000 0.000 0.239 62 D C 0.750 177.059 176.300 0.014 0.000 1.136 62 D CA 1.320 55.340 54.000 0.034 0.000 0.668 62 D CB -0.690 40.154 40.800 0.073 0.000 1.060 62 D HN 0.974 nan 8.370 nan 0.000 0.429 63 D N -1.578 118.825 120.400 0.005 0.000 2.837 63 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 63 D C 0.080 176.379 176.300 -0.001 0.000 1.033 63 D CA 1.459 55.459 54.000 0.001 0.000 1.021 63 D CB -0.601 40.201 40.800 0.003 0.000 1.101 63 D HN 0.560 nan 8.370 nan 0.000 0.431 64 E N 0.806 121.004 120.200 -0.003 0.000 2.146 64 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 64 E C -0.080 176.518 176.600 -0.003 0.000 0.989 64 E CA -0.411 55.986 56.400 -0.005 0.000 0.799 64 E CB 2.575 32.271 29.700 -0.008 0.000 1.088 64 E HN -0.003 nan 8.360 nan 0.000 0.397 65 V N 5.119 125.034 119.914 0.002 0.000 2.485 65 V HA -0.029 4.091 4.120 -0.000 0.000 0.287 65 V C 0.426 176.532 176.094 0.021 0.000 1.022 65 V CA 0.529 62.837 62.300 0.014 0.000 1.067 65 V CB 0.875 32.705 31.823 0.013 0.000 0.967 65 V HN 0.633 nan 8.190 nan 0.000 0.479 66 V N 7.212 127.158 119.914 0.054 0.000 3.523 66 V HA 0.310 4.430 4.120 -0.000 0.000 0.255 66 V C 0.245 176.450 176.094 0.185 0.000 1.226 66 V CA 0.124 62.472 62.300 0.081 0.000 1.092 66 V CB 0.640 32.500 31.823 0.061 0.000 0.817 66 V HN 0.865 nan 8.190 nan 0.000 0.458 67 W N 0.732 122.021 121.300 -0.017 0.000 3.211 67 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 67 W C -2.416 174.119 176.519 0.028 0.000 1.113 67 W CA -0.612 56.735 57.345 0.004 0.000 1.235 67 W CB 1.950 31.413 29.460 0.005 0.000 1.365 67 W HN 0.005 nan 8.180 nan 0.000 0.476 68 D N 4.957 125.278 120.400 -0.132 0.000 2.593 68 D HA 0.238 4.878 4.640 -0.000 0.000 0.251 68 D C 1.021 177.324 176.300 0.004 0.000 1.140 68 D CA -0.270 53.752 54.000 0.036 0.000 0.855 68 D CB 2.135 42.919 40.800 -0.028 0.000 1.267 68 D HN 0.555 nan 8.370 nan 0.000 0.532 69 R N 2.757 123.418 120.500 0.267 0.000 2.097 69 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 69 R C 0.915 177.288 176.300 0.121 0.000 1.135 69 R CA 1.550 57.802 56.100 0.253 0.000 0.934 69 R CB 0.069 30.545 30.300 0.292 0.000 0.846 69 R HN 0.303 nan 8.270 nan 0.000 0.431 70 R N 0.298 120.870 120.500 0.119 0.000 4.054 70 R HA 0.038 4.377 4.340 -0.000 0.000 0.227 70 R C 0.572 176.879 176.300 0.012 0.000 1.902 70 R CA 0.891 57.038 56.100 0.079 0.000 1.590 70 R CB -0.037 30.322 30.300 0.098 0.000 1.245 70 R HN 0.467 nan 8.270 nan 0.000 0.647 71 E N -0.198 119.973 120.200 -0.048 0.000 2.662 71 E HA 0.008 4.358 4.350 -0.000 0.000 0.205 71 E C 0.667 177.148 176.600 -0.198 0.000 1.003 71 E CA 0.024 56.356 56.400 -0.112 0.000 1.685 71 E CB 0.337 29.954 29.700 -0.138 0.000 2.386 71 E HN 0.389 nan 8.360 nan 0.000 1.092 72 Q N 0.226 119.840 119.800 -0.309 0.000 2.103 72 Q HA 0.392 4.732 4.340 -0.000 0.000 0.219 72 Q C 0.579 176.514 176.000 -0.109 0.000 0.784 72 Q CA -0.118 55.414 55.803 -0.451 0.000 1.014 72 Q CB 2.158 30.143 28.738 -1.255 0.000 1.183 72 Q HN 0.293 nan 8.270 nan 0.000 0.469 73 G N 2.354 111.189 108.800 0.059 0.000 2.645 73 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 73 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 73 G C -0.477 174.658 174.900 0.392 0.000 1.322 73 G CA -0.411 44.820 45.100 0.218 0.000 0.898 73 G HN 0.318 nan 8.290 nan 0.000 0.573 74 F N 3.654 123.697 119.950 0.155 0.000 2.629 74 F HA 0.406 4.933 4.527 -0.000 0.000 0.377 74 F C -0.669 175.155 175.800 0.039 0.000 1.101 74 F CA -0.546 57.452 58.000 -0.004 0.000 1.301 74 F CB 0.643 39.590 39.000 -0.087 0.000 1.062 74 F HN 0.310 nan 8.300 nan 0.000 0.583 75 P HA -0.063 nan 4.420 nan 0.000 0.249 75 P C -0.531 176.283 177.300 -0.810 0.000 1.737 75 P CA 0.023 62.339 63.100 -1.307 0.000 1.128 75 P CB 0.119 31.111 31.700 -1.180 0.000 1.942 76 E N 4.915 124.923 120.200 -0.321 0.000 2.493 76 E HA -0.037 4.313 4.350 -0.000 0.000 0.255 76 E C -1.043 175.495 176.600 -0.102 0.000 0.999 76 E CA -1.522 54.911 56.400 0.055 0.000 0.934 76 E CB 0.807 30.594 29.700 0.145 0.000 0.940 76 E HN 0.256 nan 8.360 nan 0.000 0.473 77 P HA -0.261 nan 4.420 nan 0.000 0.218 77 P C 1.171 178.432 177.300 -0.065 0.000 1.165 77 P CA 1.861 64.921 63.100 -0.065 0.000 0.922 77 P CB -0.044 31.717 31.700 0.103 0.000 0.794 78 T N 0.324 114.880 114.554 0.005 0.000 2.622 78 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 78 T C 2.150 176.864 174.700 0.023 0.000 1.047 78 T CA 2.118 64.229 62.100 0.018 0.000 1.159 78 T CB -1.162 67.731 68.868 0.041 0.000 0.863 78 T HN 0.184 nan 8.240 nan 0.000 0.422 79 A N 0.894 123.735 122.820 0.035 0.000 1.884 79 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 79 A C 2.609 180.243 177.584 0.083 0.000 1.197 79 A CA 2.093 54.195 52.037 0.108 0.000 0.637 79 A CB -1.318 17.812 19.000 0.216 0.000 0.827 79 A HN 0.369 nan 8.150 nan 0.000 0.450 80 V N -0.246 119.573 119.914 -0.159 0.000 2.515 80 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 80 V C 2.228 178.300 176.094 -0.036 0.000 1.058 80 V CA 2.545 64.734 62.300 -0.184 0.000 1.064 80 V CB -0.563 30.922 31.823 -0.563 0.000 0.675 80 V HN 0.592 nan 8.190 nan 0.000 0.461 81 K N -0.576 119.824 120.400 0.001 0.000 2.148 81 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 81 K C 2.352 179.069 176.600 0.194 0.000 1.050 81 K CA 1.301 57.680 56.287 0.153 0.000 0.942 81 K CB -0.106 32.460 32.500 0.111 0.000 0.724 81 K HN 0.332 nan 8.250 nan 0.000 0.446 82 R N 0.417 120.987 120.500 0.116 0.000 2.073 82 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 82 R C 1.968 178.313 176.300 0.076 0.000 1.120 82 R CA 0.876 57.040 56.100 0.105 0.000 0.967 82 R CB -0.092 30.261 30.300 0.088 0.000 0.862 82 R HN -0.000 nan 8.270 nan 0.000 0.436 83 L N -0.539 120.732 121.223 0.080 0.000 2.141 83 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 83 L C 2.021 178.874 176.870 -0.027 0.000 1.094 83 L CA 1.213 56.087 54.840 0.058 0.000 0.763 83 L CB -0.342 41.801 42.059 0.141 0.000 0.908 83 L HN 0.011 nan 8.230 nan 0.000 0.437 84 V N -0.728 119.138 119.914 -0.079 0.000 2.453 84 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 84 V C 2.691 178.527 176.094 -0.431 0.000 1.048 84 V CA 1.389 63.515 62.300 -0.288 0.000 1.049 84 V CB -0.554 31.019 31.823 -0.416 0.000 0.672 84 V HN 0.442 nan 8.190 nan 0.000 0.457 85 R N 0.206 120.578 120.500 -0.213 0.000 2.075 85 R HA -0.178 4.161 4.340 -0.000 0.000 0.232 85 R C 1.998 178.248 176.300 -0.084 0.000 1.126 85 R CA 1.914 57.971 56.100 -0.073 0.000 0.963 85 R CB -0.399 30.037 30.300 0.226 0.000 0.858 85 R HN 0.440 nan 8.270 nan 0.000 0.435 86 D N 0.278 120.647 120.400 -0.052 0.000 2.149 86 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 86 D C 1.945 178.195 176.300 -0.083 0.000 1.001 86 D CA 1.123 55.098 54.000 -0.042 0.000 0.849 86 D CB -0.110 40.678 40.800 -0.020 0.000 0.939 86 D HN 0.147 nan 8.370 nan 0.000 0.449 87 R N -0.023 120.391 120.500 -0.144 0.000 2.153 87 R HA 0.026 4.365 4.340 -0.000 0.000 0.218 87 R C 1.545 177.677 176.300 -0.280 0.000 1.072 87 R CA 0.309 56.300 56.100 -0.182 0.000 0.990 87 R CB 0.019 30.195 30.300 -0.207 0.000 0.889 87 R HN 0.191 nan 8.270 nan 0.000 0.452 88 V N 0.067 119.784 119.914 -0.329 0.000 4.960 88 V HA 0.305 4.425 4.120 -0.000 0.000 0.172 88 V C 0.490 176.519 176.094 -0.109 0.000 1.014 88 V CA -0.089 61.999 62.300 -0.354 0.000 1.452 88 V CB -0.954 30.582 31.823 -0.478 0.000 2.245 88 V HN 0.133 nan 8.190 nan 0.000 0.371 89 A N 3.382 126.184 122.820 -0.030 0.000 2.563 89 A HA 0.144 4.464 4.320 -0.000 0.000 0.256 89 A C -0.863 176.739 177.584 0.029 0.000 1.056 89 A CA -0.043 52.023 52.037 0.048 0.000 0.775 89 A CB -0.653 18.428 19.000 0.134 0.000 0.973 89 A HN 0.532 nan 8.150 nan 0.000 0.516 90 P HA -0.210 nan 4.420 nan 0.000 0.212 90 P C 0.865 178.178 177.300 0.022 0.000 1.180 90 P CA 1.872 64.982 63.100 0.016 0.000 0.902 90 P CB 0.128 31.838 31.700 0.016 0.000 0.778 91 E N -0.744 119.470 120.200 0.024 0.000 2.400 91 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 91 E C 1.149 177.764 176.600 0.025 0.000 1.012 91 E CA -0.151 56.262 56.400 0.021 0.000 0.875 91 E CB -0.334 29.376 29.700 0.016 0.000 0.859 91 E HN 0.028 nan 8.360 nan 0.000 0.498 92 K N 0.000 120.421 120.400 0.035 0.000 2.780 92 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 92 K CA 0.000 56.308 56.287 0.035 0.000 0.838 92 K CB 0.000 32.537 32.500 0.062 0.000 1.064 92 K HN 0.000 nan 8.250 nan 0.000 0.543