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 2oie_1_A DATA FIRST_RESID 21 DATA SEQUENCE RPFRFSPEPT LEDIRRLHAE FAAERDWEQF HQPRNLLLAL VGEVGELAEL DATA SEQUENCE FQWKSDTEPG PQAWPPKERA ALQEELSDVL IYLVALAARC HVDLPQAVIS DATA SEQUENCE KM 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.324 176.300 0.040 0.000 0.893 21 R CA 0.000 56.115 56.100 0.026 0.000 0.921 21 R CB 0.000 30.320 30.300 0.032 0.000 0.687 22 P HA 0.003 nan 4.420 nan 0.000 0.266 22 P C -0.382 176.950 177.300 0.054 0.000 1.195 22 P CA -0.215 62.912 63.100 0.045 0.000 0.768 22 P CB 0.558 32.267 31.700 0.015 0.000 0.838 23 F N 3.362 123.302 119.950 -0.017 0.000 2.529 23 F HA 0.262 4.789 4.527 0.000 0.000 0.365 23 F C 0.671 176.452 175.800 -0.032 0.000 1.102 23 F CA 0.306 58.298 58.000 -0.012 0.000 1.271 23 F CB 0.515 39.505 39.000 -0.017 0.000 1.120 23 F HN 0.335 nan 8.300 nan 0.000 0.579 24 R N 4.939 124.728 120.500 -1.186 0.000 2.734 24 R HA 0.349 4.689 4.340 0.000 0.000 0.271 24 R C -1.424 174.368 176.300 -0.846 0.000 1.021 24 R CA -1.013 54.569 56.100 -0.864 0.000 0.893 24 R CB 1.632 31.716 30.300 -0.359 0.000 1.244 24 R HN 0.592 nan 8.270 nan 0.000 0.464 25 F N 0.527 120.166 119.950 -0.519 0.000 2.371 25 F HA 0.247 4.774 4.527 0.000 0.000 0.329 25 F C 0.958 176.638 175.800 -0.201 0.000 1.107 25 F CA -0.613 57.218 58.000 -0.282 0.000 1.137 25 F CB 1.791 40.721 39.000 -0.117 0.000 1.214 25 F HN 0.377 nan 8.300 nan 0.000 0.536 26 S N 2.955 118.681 115.700 0.044 0.000 2.589 26 S HA 0.033 4.503 4.470 0.000 0.000 0.265 26 S C -1.076 173.537 174.600 0.020 0.000 1.342 26 S CA -0.970 57.230 58.200 0.001 0.000 1.005 26 S CB 0.726 63.917 63.200 -0.014 0.000 0.909 26 S HN 0.518 nan 8.310 nan 0.000 0.555 27 P HA -0.059 nan 4.420 nan 0.000 0.221 27 P C 0.042 177.348 177.300 0.009 0.000 1.150 27 P CA 1.082 64.187 63.100 0.009 0.000 0.800 27 P CB 0.116 31.816 31.700 -0.001 0.000 0.787 28 E N -0.675 119.524 120.200 -0.000 0.000 2.445 28 E HA 0.493 4.843 4.350 0.000 0.000 0.279 28 E C -2.864 173.726 176.600 -0.017 0.000 1.018 28 E CA -2.207 54.190 56.400 -0.005 0.000 0.816 28 E CB 0.331 30.030 29.700 -0.002 0.000 1.356 28 E HN -0.179 nan 8.360 nan 0.000 0.462 29 P HA 0.028 nan 4.420 nan 0.000 0.270 29 P C -0.077 177.214 177.300 -0.015 0.000 1.223 29 P CA -0.032 63.059 63.100 -0.015 0.000 0.785 29 P CB 0.683 32.373 31.700 -0.016 0.000 0.923 30 T N -1.684 112.868 114.554 -0.003 0.000 2.849 30 T HA 0.292 4.642 4.350 0.000 0.000 0.276 30 T C 1.597 176.297 174.700 0.000 0.000 0.971 30 T CA -0.802 61.300 62.100 0.003 0.000 0.949 30 T CB 0.240 69.114 68.868 0.010 0.000 1.093 30 T HN 0.209 nan 8.240 nan 0.000 0.545 31 L N -0.045 121.181 121.223 0.006 0.000 2.083 31 L HA -0.015 4.326 4.340 0.000 0.000 0.209 31 L C 2.960 179.839 176.870 0.014 0.000 1.083 31 L CA 1.593 56.436 54.840 0.005 0.000 0.752 31 L CB -0.591 41.475 42.059 0.012 0.000 0.899 31 L HN 0.787 nan 8.230 nan 0.000 0.433 32 E N 0.434 120.645 120.200 0.018 0.000 2.106 32 E HA -0.218 4.132 4.350 0.000 0.000 0.192 32 E C 1.679 178.296 176.600 0.027 0.000 0.984 32 E CA 1.463 57.877 56.400 0.024 0.000 0.806 32 E CB -0.084 29.628 29.700 0.021 0.000 0.750 32 E HN 0.352 nan 8.360 nan 0.000 0.458 33 D N 0.055 120.466 120.400 0.019 0.000 2.117 33 D HA -0.131 4.509 4.640 0.000 0.000 0.197 33 D C 2.090 178.406 176.300 0.027 0.000 0.987 33 D CA 1.256 55.268 54.000 0.020 0.000 0.829 33 D CB -0.235 40.572 40.800 0.011 0.000 0.961 33 D HN 0.322 nan 8.370 nan 0.000 0.460 34 I N 0.676 121.255 120.570 0.016 0.000 2.142 34 I HA -0.255 3.915 4.170 0.000 0.000 0.240 34 I C 2.686 178.835 176.117 0.054 0.000 1.078 34 I CA 0.950 62.260 61.300 0.015 0.000 1.343 34 I CB -0.280 37.710 38.000 -0.017 0.000 1.046 34 I HN -0.061 nan 8.210 nan 0.000 0.405 35 R N 1.210 121.742 120.500 0.054 0.000 2.096 35 R HA -0.255 4.085 4.340 0.000 0.000 0.240 35 R C 2.512 178.881 176.300 0.115 0.000 1.139 35 R CA 1.998 58.153 56.100 0.091 0.000 0.952 35 R CB -0.291 30.053 30.300 0.074 0.000 0.854 35 R HN 0.266 nan 8.270 nan 0.000 0.436 36 R N 0.441 120.989 120.500 0.081 0.000 2.070 36 R HA -0.126 4.214 4.340 0.000 0.000 0.232 36 R C 2.492 178.843 176.300 0.085 0.000 1.138 36 R CA 1.801 57.945 56.100 0.074 0.000 0.936 36 R CB -0.424 29.906 30.300 0.050 0.000 0.839 36 R HN 0.271 nan 8.270 nan 0.000 0.429 37 L N -0.442 120.831 121.223 0.083 0.000 2.043 37 L HA -0.253 4.087 4.340 0.000 0.000 0.212 37 L C 2.670 179.622 176.870 0.137 0.000 1.075 37 L CA 1.899 56.795 54.840 0.094 0.000 0.752 37 L CB -0.629 41.472 42.059 0.070 0.000 0.891 37 L HN 0.424 nan 8.230 nan 0.000 0.432 38 H N -0.216 118.889 119.070 0.059 0.000 2.363 38 H HA -0.056 4.500 4.556 0.000 0.000 0.301 38 H C 2.115 177.551 175.328 0.180 0.000 1.074 38 H CA 1.273 57.370 56.048 0.082 0.000 1.354 38 H CB 0.062 29.830 29.762 0.010 0.000 1.397 38 H HN 0.257 nan 8.280 nan 0.000 0.516 39 A N 0.683 123.548 122.820 0.074 0.000 1.978 39 A HA -0.192 4.128 4.320 0.000 0.000 0.220 39 A C 2.150 179.755 177.584 0.035 0.000 1.170 39 A CA 1.914 53.989 52.037 0.064 0.000 0.636 39 A CB -0.347 18.720 19.000 0.111 0.000 0.810 39 A HN 0.726 nan 8.150 nan 0.000 0.448 40 E N -1.689 118.538 120.200 0.044 0.000 2.086 40 E HA -0.040 4.310 4.350 0.000 0.000 0.190 40 E C 1.783 178.386 176.600 0.005 0.000 0.975 40 E CA 0.787 57.200 56.400 0.022 0.000 0.813 40 E CB -0.284 29.433 29.700 0.029 0.000 0.768 40 E HN 0.679 nan 8.360 nan 0.000 0.457 41 F N 2.084 121.965 119.950 -0.116 0.000 2.126 41 F HA -0.253 4.274 4.527 0.000 0.000 0.299 41 F C 2.280 177.928 175.800 -0.253 0.000 1.096 41 F CA 1.630 59.537 58.000 -0.155 0.000 1.255 41 F CB -0.032 38.913 39.000 -0.091 0.000 0.997 41 F HN -0.026 nan 8.300 nan 0.000 0.479 42 A N 0.067 122.944 122.820 0.095 0.000 1.929 42 A HA 0.026 4.346 4.320 0.000 0.000 0.216 42 A C 2.328 179.858 177.584 -0.090 0.000 1.176 42 A CA 1.304 53.388 52.037 0.078 0.000 0.628 42 A CB -1.434 17.778 19.000 0.354 0.000 0.816 42 A HN 0.478 nan 8.150 nan 0.000 0.444 43 A N 0.028 122.814 122.820 -0.057 0.000 1.902 43 A HA -0.157 4.163 4.320 0.000 0.000 0.217 43 A C 1.661 179.157 177.584 -0.146 0.000 1.181 43 A CA 1.494 53.493 52.037 -0.064 0.000 0.623 43 A CB -0.477 18.505 19.000 -0.029 0.000 0.818 43 A HN 0.596 nan 8.150 nan 0.000 0.443 44 E N -0.974 119.093 120.200 -0.222 0.000 2.382 44 E HA 0.057 4.407 4.350 0.000 0.000 0.190 44 E C 0.835 177.194 176.600 -0.401 0.000 1.125 44 E CA 0.027 56.261 56.400 -0.277 0.000 0.929 44 E CB 0.020 29.545 29.700 -0.292 0.000 1.053 44 E HN 0.503 nan 8.360 nan 0.000 0.475 45 R N -0.417 119.815 120.500 -0.447 0.000 2.532 45 R HA 0.004 4.344 4.340 0.000 0.000 0.312 45 R C -0.507 175.598 176.300 -0.326 0.000 0.923 45 R CA -0.053 55.684 56.100 -0.605 0.000 1.115 45 R CB 0.725 30.189 30.300 -1.394 0.000 1.703 45 R HN -0.014 nan 8.270 nan 0.000 0.498 46 D N -0.530 119.782 120.400 -0.147 0.000 2.705 46 D HA -0.184 4.456 4.640 0.000 0.000 0.240 46 D C -0.307 176.141 176.300 0.247 0.000 1.137 46 D CA 0.527 54.544 54.000 0.027 0.000 0.677 46 D CB -0.779 40.038 40.800 0.027 0.000 1.049 46 D HN 0.325 nan 8.370 nan 0.000 0.427 47 W N 0.126 121.437 121.300 0.019 0.000 3.278 47 W HA 0.244 4.904 4.660 0.000 0.000 0.308 47 W C 1.764 178.162 176.519 -0.201 0.000 1.253 47 W CA 0.045 57.438 57.345 0.080 0.000 1.759 47 W CB -0.242 29.268 29.460 0.082 0.000 1.093 47 W HN 0.193 nan 8.180 nan 0.000 0.648 48 E N 0.558 120.763 120.200 0.008 0.000 2.171 48 E HA -0.301 4.050 4.350 0.000 0.000 0.197 48 E C 2.050 178.600 176.600 -0.083 0.000 0.997 48 E CA 2.157 58.510 56.400 -0.079 0.000 0.810 48 E CB -0.600 29.107 29.700 0.012 0.000 0.738 48 E HN 0.493 nan 8.360 nan 0.000 0.467 49 Q N -0.203 119.523 119.800 -0.124 0.000 2.291 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 49 Q C 1.401 177.252 176.000 -0.247 0.000 0.976 49 Q CA 1.331 57.002 55.803 -0.220 0.000 0.875 49 Q CB -0.418 28.106 28.738 -0.356 0.000 0.927 49 Q HN 0.359 nan 8.270 nan 0.000 0.450 50 F N 0.508 120.410 119.950 -0.081 0.000 2.789 50 F HA 0.131 4.658 4.527 0.000 0.000 0.300 50 F C 0.545 176.444 175.800 0.165 0.000 1.132 50 F CA 0.025 58.011 58.000 -0.024 0.000 1.404 50 F CB 0.256 39.197 39.000 -0.099 0.000 1.114 50 F HN 0.153 nan 8.300 nan 0.000 0.584 51 H N 0.685 119.892 119.070 0.228 0.000 2.588 51 H HA 0.202 4.759 4.556 0.000 0.000 0.223 51 H C -0.127 175.264 175.328 0.104 0.000 1.804 51 H CA -0.777 55.382 56.048 0.185 0.000 1.269 51 H CB 0.022 29.924 29.762 0.232 0.000 1.670 51 H HN -0.036 nan 8.280 nan 0.000 0.539 52 Q N 1.191 121.103 119.800 0.186 0.000 2.266 52 Q HA 0.159 4.499 4.340 0.000 0.000 0.261 52 Q C -1.713 174.326 176.000 0.064 0.000 0.985 52 Q CA -2.706 53.151 55.803 0.090 0.000 0.873 52 Q CB 1.814 30.584 28.738 0.054 0.000 1.306 52 Q HN 0.292 nan 8.270 nan 0.000 0.447 53 P HA -0.224 nan 4.420 nan 0.000 0.216 53 P C 0.827 178.123 177.300 -0.007 0.000 1.167 53 P CA 1.805 64.909 63.100 0.008 0.000 0.914 53 P CB 0.257 31.954 31.700 -0.005 0.000 0.793 54 R N -1.424 119.071 120.500 -0.007 0.000 2.148 54 R HA -0.068 4.272 4.340 0.000 0.000 0.227 54 R C 1.957 178.238 176.300 -0.032 0.000 1.103 54 R CA 1.158 57.245 56.100 -0.020 0.000 0.983 54 R CB -0.975 29.316 30.300 -0.015 0.000 0.874 54 R HN 0.254 nan 8.270 nan 0.000 0.451 55 N N 1.055 119.748 118.700 -0.011 0.000 2.106 55 N HA -0.089 4.651 4.740 0.000 0.000 0.188 55 N C 1.875 177.329 175.510 -0.094 0.000 1.029 55 N CA 1.046 54.085 53.050 -0.018 0.000 0.848 55 N CB -0.252 38.273 38.487 0.063 0.000 1.007 55 N HN 0.142 nan 8.380 nan 0.000 0.423 56 L N -0.088 121.091 121.223 -0.073 0.000 2.056 56 L HA -0.095 4.245 4.340 0.000 0.000 0.207 56 L C 2.126 178.867 176.870 -0.215 0.000 1.078 56 L CA 0.484 55.225 54.840 -0.165 0.000 0.749 56 L CB -0.389 41.637 42.059 -0.054 0.000 0.901 56 L HN 0.175 nan 8.230 nan 0.000 0.433 57 L N -0.023 121.127 121.223 -0.121 0.000 2.017 57 L HA -0.212 4.128 4.340 0.000 0.000 0.208 57 L C 2.278 179.066 176.870 -0.137 0.000 1.073 57 L CA 1.808 56.585 54.840 -0.104 0.000 0.745 57 L CB -0.472 41.550 42.059 -0.061 0.000 0.894 57 L HN 0.107 nan 8.230 nan 0.000 0.432 58 L N -0.736 120.404 121.223 -0.139 0.000 2.093 58 L HA -0.135 4.205 4.340 0.000 0.000 0.208 58 L C 2.641 179.383 176.870 -0.214 0.000 1.085 58 L CA 1.021 55.779 54.840 -0.138 0.000 0.755 58 L CB -0.827 41.170 42.059 -0.103 0.000 0.904 58 L HN 0.394 nan 8.230 nan 0.000 0.435 59 A N 0.051 122.654 122.820 -0.362 0.000 1.933 59 A HA -0.224 4.096 4.320 0.000 0.000 0.218 59 A C 2.198 179.462 177.584 -0.533 0.000 1.175 59 A CA 1.609 53.288 52.037 -0.597 0.000 0.628 59 A CB -0.616 17.657 19.000 -1.211 0.000 0.814 59 A HN 0.340 nan 8.150 nan 0.000 0.444 60 L N -0.094 120.871 121.223 -0.431 0.000 2.046 60 L HA -0.098 4.243 4.340 0.000 0.000 0.208 60 L C 2.303 179.127 176.870 -0.077 0.000 1.077 60 L CA 1.897 56.649 54.840 -0.147 0.000 0.747 60 L CB -0.505 41.505 42.059 -0.082 0.000 0.896 60 L HN 0.128 nan 8.230 nan 0.000 0.432 61 V N 0.293 120.148 119.914 -0.098 0.000 2.407 61 V HA -0.208 3.912 4.120 0.000 0.000 0.248 61 V C 2.626 178.688 176.094 -0.054 0.000 1.055 61 V CA 1.732 63.994 62.300 -0.063 0.000 1.049 61 V CB -1.577 30.207 31.823 -0.065 0.000 0.662 61 V HN 0.657 nan 8.190 nan 0.000 0.455 62 G N -0.393 108.360 108.800 -0.078 0.000 2.418 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 62 G C 1.472 176.366 174.900 -0.011 0.000 1.158 62 G CA 0.656 45.725 45.100 -0.052 0.000 0.771 62 G HN 0.487 nan 8.290 nan 0.000 0.545 63 E N 0.376 120.586 120.200 0.017 0.000 2.152 63 E HA -0.031 4.319 4.350 0.000 0.000 0.192 63 E C 2.838 179.462 176.600 0.039 0.000 0.983 63 E CA 0.366 56.800 56.400 0.058 0.000 0.818 63 E CB -0.549 29.228 29.700 0.129 0.000 0.758 63 E HN 0.302 nan 8.360 nan 0.000 0.467 64 V N 1.100 121.027 119.914 0.022 0.000 2.407 64 V HA -0.201 3.919 4.120 0.000 0.000 0.248 64 V C 2.339 178.442 176.094 0.015 0.000 1.055 64 V CA 1.975 64.286 62.300 0.018 0.000 1.049 64 V CB -0.998 30.825 31.823 -0.001 0.000 0.662 64 V HN 0.326 nan 8.190 nan 0.000 0.455 65 G N -0.340 108.461 108.800 0.001 0.000 2.421 65 G HA2 -0.208 3.753 3.960 0.000 0.000 0.216 65 G HA3 -0.208 3.753 3.960 0.000 0.000 0.216 65 G C 1.438 176.338 174.900 -0.000 0.000 1.171 65 G CA 0.656 45.751 45.100 -0.008 0.000 0.775 65 G HN 0.505 nan 8.290 nan 0.000 0.543 66 E N 0.189 120.396 120.200 0.012 0.000 2.110 66 E HA -0.116 4.234 4.350 0.000 0.000 0.193 66 E C 2.477 179.099 176.600 0.038 0.000 0.988 66 E CA 0.684 57.093 56.400 0.016 0.000 0.804 66 E CB -0.436 29.279 29.700 0.025 0.000 0.745 66 E HN 0.406 nan 8.360 nan 0.000 0.458 67 L N 1.068 122.333 121.223 0.071 0.000 2.056 67 L HA -0.059 4.281 4.340 0.000 0.000 0.207 67 L C 2.279 179.277 176.870 0.214 0.000 1.078 67 L CA 1.981 56.910 54.840 0.147 0.000 0.749 67 L CB -0.723 41.422 42.059 0.142 0.000 0.901 67 L HN 0.043 nan 8.230 nan 0.000 0.433 68 A N -0.865 122.027 122.820 0.121 0.000 1.940 68 A HA -0.248 4.072 4.320 0.000 0.000 0.219 68 A C 2.163 179.773 177.584 0.044 0.000 1.176 68 A CA 1.879 53.979 52.037 0.104 0.000 0.631 68 A CB -0.669 18.338 19.000 0.011 0.000 0.814 68 A HN 0.628 nan 8.150 nan 0.000 0.446 69 E N -0.209 119.964 120.200 -0.045 0.000 2.153 69 E HA -0.146 4.204 4.350 0.000 0.000 0.194 69 E C 1.716 178.178 176.600 -0.230 0.000 0.988 69 E CA 1.006 57.289 56.400 -0.194 0.000 0.811 69 E CB -0.288 29.326 29.700 -0.144 0.000 0.746 69 E HN 0.682 nan 8.360 nan 0.000 0.466 70 L N -0.547 120.616 121.223 -0.101 0.000 2.362 70 L HA -0.081 4.259 4.340 0.000 0.000 0.219 70 L C 1.485 178.156 176.870 -0.331 0.000 1.134 70 L CA 0.762 55.464 54.840 -0.231 0.000 0.807 70 L CB -0.123 41.809 42.059 -0.211 0.000 0.927 70 L HN 0.108 nan 8.230 nan 0.000 0.447 71 F N -0.527 119.431 119.950 0.012 0.000 2.724 71 F HA 0.016 4.543 4.527 0.000 0.000 0.306 71 F C 2.471 178.257 175.800 -0.024 0.000 1.100 71 F CA -0.176 57.875 58.000 0.084 0.000 1.255 71 F CB 0.041 39.110 39.000 0.115 0.000 1.072 71 F HN 0.061 nan 8.300 nan 0.000 0.589 72 Q N -0.211 119.547 119.800 -0.069 0.000 2.226 72 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 72 Q C 1.379 177.359 176.000 -0.033 0.000 0.975 72 Q CA 1.805 57.486 55.803 -0.202 0.000 0.866 72 Q CB -0.847 27.551 28.738 -0.568 0.000 0.915 72 Q HN 0.626 nan 8.270 nan 0.000 0.440 73 W N 1.438 122.751 121.300 0.022 0.000 2.770 73 W HA 0.107 4.767 4.660 0.000 0.000 0.256 73 W C 1.042 177.558 176.519 -0.006 0.000 1.291 73 W CA -0.975 56.359 57.345 -0.020 0.000 1.396 73 W CB 0.447 29.857 29.460 -0.084 0.000 1.114 73 W HN -0.047 nan 8.180 nan 0.000 0.637 74 K N 1.060 121.613 120.400 0.255 0.000 2.918 74 K HA 0.460 4.780 4.320 0.000 0.000 0.318 74 K C 0.404 177.129 176.600 0.209 0.000 0.995 74 K CA 0.028 56.449 56.287 0.223 0.000 1.187 74 K CB -0.033 32.658 32.500 0.318 0.000 1.413 74 K HN -0.119 nan 8.250 nan 0.000 0.556 75 S N -0.669 115.161 115.700 0.217 0.000 2.580 75 S HA 0.152 4.622 4.470 0.000 0.000 0.281 75 S C -1.509 173.193 174.600 0.171 0.000 1.129 75 S CA -0.999 57.298 58.200 0.162 0.000 0.862 75 S CB 0.827 64.098 63.200 0.119 0.000 1.090 75 S HN 0.339 nan 8.310 nan 0.000 0.451 76 D N 3.212 123.686 120.400 0.124 0.000 2.597 76 D HA 0.188 4.828 4.640 0.000 0.000 0.228 76 D C 0.767 177.117 176.300 0.084 0.000 1.120 76 D CA 0.489 54.551 54.000 0.103 0.000 1.083 76 D CB 0.057 40.890 40.800 0.055 0.000 1.116 76 D HN 0.740 nan 8.370 nan 0.000 0.487 77 T N -1.452 113.166 114.554 0.106 0.000 2.899 77 T HA 0.061 4.411 4.350 0.000 0.000 0.295 77 T C 1.505 176.242 174.700 0.063 0.000 1.033 77 T CA -0.746 61.403 62.100 0.082 0.000 1.084 77 T CB 1.838 70.763 68.868 0.096 0.000 0.979 77 T HN -0.013 nan 8.240 nan 0.000 0.532 78 E N 1.359 121.584 120.200 0.043 0.000 2.065 78 E HA -0.089 4.262 4.350 0.000 0.000 0.201 78 E C -1.232 175.383 176.600 0.024 0.000 1.016 78 E CA 1.274 57.690 56.400 0.026 0.000 0.818 78 E CB -2.371 27.341 29.700 0.021 0.000 0.749 78 E HN 0.620 nan 8.360 nan 0.000 0.453 79 P HA 0.146 nan 4.420 nan 0.000 0.271 79 P C 0.125 177.458 177.300 0.055 0.000 1.380 79 P CA 0.268 63.394 63.100 0.043 0.000 0.992 79 P CB 0.785 32.523 31.700 0.063 0.000 1.230 80 G N 4.457 113.250 108.800 -0.013 0.000 2.516 80 G HA2 0.126 4.086 3.960 0.000 0.000 0.276 80 G HA3 0.126 4.086 3.960 0.000 0.000 0.276 80 G C -1.461 173.268 174.900 -0.285 0.000 1.390 80 G CA -1.179 43.872 45.100 -0.082 0.000 1.050 80 G HN 0.178 nan 8.290 nan 0.000 0.519 81 P HA -0.159 nan 4.420 nan 0.000 0.218 81 P C 1.876 178.769 177.300 -0.679 0.000 1.146 81 P CA 1.641 63.779 63.100 -1.603 0.000 0.813 81 P CB 0.016 30.869 31.700 -1.410 0.000 0.778 82 Q N -0.826 118.752 119.800 -0.370 0.000 2.226 82 Q HA -0.100 4.241 4.340 0.000 0.000 0.204 82 Q C 1.633 177.587 176.000 -0.076 0.000 0.975 82 Q CA 1.674 57.357 55.803 -0.199 0.000 0.866 82 Q CB -0.889 27.743 28.738 -0.177 0.000 0.915 82 Q HN 0.147 nan 8.270 nan 0.000 0.440 83 A N -0.338 122.462 122.820 -0.034 0.000 2.345 83 A HA 0.127 4.447 4.320 0.000 0.000 0.225 83 A C -0.436 177.273 177.584 0.208 0.000 1.243 83 A CA -0.665 51.416 52.037 0.074 0.000 0.875 83 A CB -0.114 18.930 19.000 0.073 0.000 0.929 83 A HN 0.322 nan 8.150 nan 0.000 0.502 84 W N 1.809 123.101 121.300 -0.013 0.000 2.158 84 W HA 0.301 4.961 4.660 0.000 0.000 0.339 84 W C -2.043 174.466 176.519 -0.017 0.000 1.294 84 W CA -2.250 55.082 57.345 -0.022 0.000 1.231 84 W CB -0.103 29.331 29.460 -0.043 0.000 1.143 84 W HN 0.139 nan 8.180 nan 0.000 0.571 85 P HA 0.016 nan 4.420 nan 0.000 0.271 85 P C -1.976 175.378 177.300 0.091 0.000 1.233 85 P CA -0.636 62.516 63.100 0.086 0.000 0.789 85 P CB 0.518 32.233 31.700 0.024 0.000 0.951 86 P HA -0.214 nan 4.420 nan 0.000 0.217 86 P C 1.578 178.909 177.300 0.051 0.000 1.162 86 P CA 2.216 65.350 63.100 0.056 0.000 0.901 86 P CB -0.171 31.551 31.700 0.038 0.000 0.793 87 K N -0.408 120.010 120.400 0.029 0.000 2.026 87 K HA -0.179 4.141 4.320 0.000 0.000 0.208 87 K C 2.128 178.742 176.600 0.023 0.000 1.048 87 K CA 1.570 57.866 56.287 0.016 0.000 0.929 87 K CB -0.375 32.122 32.500 -0.006 0.000 0.713 87 K HN 0.287 nan 8.250 nan 0.000 0.439 88 E N 0.167 120.376 120.200 0.016 0.000 2.150 88 E HA -0.147 4.203 4.350 0.000 0.000 0.193 88 E C 2.079 178.796 176.600 0.195 0.000 0.985 88 E CA 0.764 57.175 56.400 0.019 0.000 0.814 88 E CB 0.056 29.669 29.700 -0.145 0.000 0.752 88 E HN 0.223 nan 8.360 nan 0.000 0.466 89 R N 0.412 121.034 120.500 0.204 0.000 2.090 89 R HA -0.007 4.333 4.340 0.000 0.000 0.228 89 R C 2.366 178.734 176.300 0.112 0.000 1.110 89 R CA 0.927 57.139 56.100 0.187 0.000 0.973 89 R CB -0.211 30.170 30.300 0.135 0.000 0.869 89 R HN 0.088 nan 8.270 nan 0.000 0.440 90 A N 1.420 124.289 122.820 0.081 0.000 1.933 90 A HA -0.099 4.221 4.320 0.000 0.000 0.218 90 A C 2.365 179.980 177.584 0.052 0.000 1.175 90 A CA 1.670 53.739 52.037 0.054 0.000 0.628 90 A CB -0.488 18.535 19.000 0.039 0.000 0.814 90 A HN 0.374 nan 8.150 nan 0.000 0.444 91 A N -0.561 122.293 122.820 0.058 0.000 1.898 91 A HA -0.005 4.315 4.320 0.000 0.000 0.216 91 A C 2.117 179.743 177.584 0.070 0.000 1.181 91 A CA 1.662 53.727 52.037 0.047 0.000 0.620 91 A CB -0.603 18.412 19.000 0.025 0.000 0.819 91 A HN 0.643 nan 8.150 nan 0.000 0.442 92 L N 0.057 121.349 121.223 0.116 0.000 2.046 92 L HA -0.212 4.128 4.340 0.000 0.000 0.208 92 L C 2.515 179.433 176.870 0.081 0.000 1.077 92 L CA 2.313 57.229 54.840 0.128 0.000 0.747 92 L CB -0.701 41.450 42.059 0.153 0.000 0.896 92 L HN 0.525 nan 8.230 nan 0.000 0.432 93 Q N -0.642 119.195 119.800 0.060 0.000 2.050 93 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 93 Q C 2.035 178.045 176.000 0.016 0.000 0.980 93 Q CA 1.986 57.809 55.803 0.033 0.000 0.840 93 Q CB -0.280 28.476 28.738 0.030 0.000 0.898 93 Q HN 0.639 nan 8.270 nan 0.000 0.424 94 E N 0.708 120.920 120.200 0.020 0.000 2.023 94 E HA -0.204 4.146 4.350 0.000 0.000 0.196 94 E C 2.069 178.672 176.600 0.004 0.000 1.003 94 E CA 1.061 57.463 56.400 0.004 0.000 0.809 94 E CB -0.011 29.695 29.700 0.010 0.000 0.755 94 E HN 0.272 nan 8.360 nan 0.000 0.449 95 E N 0.867 121.085 120.200 0.029 0.000 2.077 95 E HA -0.149 4.201 4.350 0.000 0.000 0.193 95 E C 2.327 178.948 176.600 0.035 0.000 0.989 95 E CA 0.702 57.125 56.400 0.038 0.000 0.800 95 E CB -0.333 29.406 29.700 0.065 0.000 0.746 95 E HN 0.299 nan 8.360 nan 0.000 0.452 96 L N 1.332 122.580 121.223 0.043 0.000 2.042 96 L HA -0.213 4.127 4.340 0.000 0.000 0.210 96 L C 2.577 179.438 176.870 -0.017 0.000 1.076 96 L CA 1.745 56.601 54.840 0.027 0.000 0.749 96 L CB -0.607 41.470 42.059 0.030 0.000 0.893 96 L HN 0.154 nan 8.230 nan 0.000 0.432 97 S N -1.563 114.115 115.700 -0.037 0.000 2.406 97 S HA -0.142 4.328 4.470 0.000 0.000 0.228 97 S C 1.538 176.079 174.600 -0.098 0.000 1.020 97 S CA 0.899 59.054 58.200 -0.075 0.000 0.965 97 S CB -0.328 62.824 63.200 -0.079 0.000 0.798 97 S HN 0.339 nan 8.310 nan 0.000 0.488 98 D N 1.819 122.172 120.400 -0.079 0.000 2.097 98 D HA -0.032 4.608 4.640 0.000 0.000 0.195 98 D C 2.128 178.386 176.300 -0.071 0.000 0.989 98 D CA 0.974 54.907 54.000 -0.112 0.000 0.827 98 D CB -0.566 40.209 40.800 -0.042 0.000 0.966 98 D HN 0.295 nan 8.370 nan 0.000 0.456 99 V N 1.104 121.017 119.914 -0.003 0.000 2.295 99 V HA -0.222 3.898 4.120 0.000 0.000 0.246 99 V C 2.501 178.592 176.094 -0.003 0.000 1.049 99 V CA 1.180 63.500 62.300 0.033 0.000 1.024 99 V CB -0.485 31.355 31.823 0.029 0.000 0.648 99 V HN 0.153 nan 8.190 nan 0.000 0.447 100 L N -0.037 121.160 121.223 -0.043 0.000 2.042 100 L HA -0.165 4.175 4.340 0.000 0.000 0.210 100 L C 2.152 178.963 176.870 -0.099 0.000 1.076 100 L CA 1.924 56.728 54.840 -0.060 0.000 0.749 100 L CB -0.547 41.467 42.059 -0.076 0.000 0.893 100 L HN 0.232 nan 8.230 nan 0.000 0.432 101 I N -1.699 118.766 120.570 -0.175 0.000 2.179 101 I HA -0.364 3.806 4.170 0.000 0.000 0.242 101 I C 2.214 178.130 176.117 -0.335 0.000 1.088 101 I CA 1.706 62.825 61.300 -0.300 0.000 1.357 101 I CB -0.422 37.322 38.000 -0.426 0.000 1.051 101 I HN 0.257 nan 8.210 nan 0.000 0.409 102 Y N -0.234 119.922 120.300 -0.240 0.000 2.274 102 Y HA -0.268 4.282 4.550 0.000 0.000 0.290 102 Y C 2.405 178.207 175.900 -0.164 0.000 1.145 102 Y CA 0.574 58.534 58.100 -0.233 0.000 1.203 102 Y CB -0.033 38.329 38.460 -0.162 0.000 0.984 102 Y HN 0.168 nan 8.280 nan 0.000 0.533 103 L N -0.716 120.527 121.223 0.034 0.000 2.056 103 L HA -0.157 4.183 4.340 0.000 0.000 0.207 103 L C 2.116 178.980 176.870 -0.009 0.000 1.078 103 L CA 1.378 56.223 54.840 0.009 0.000 0.749 103 L CB -0.773 41.287 42.059 0.002 0.000 0.901 103 L HN -0.013 nan 8.230 nan 0.000 0.433 104 V N 0.060 119.951 119.914 -0.038 0.000 2.295 104 V HA -0.292 3.828 4.120 0.000 0.000 0.246 104 V C 2.800 178.884 176.094 -0.017 0.000 1.049 104 V CA 1.682 63.965 62.300 -0.029 0.000 1.024 104 V CB -1.206 30.587 31.823 -0.050 0.000 0.648 104 V HN 0.617 nan 8.190 nan 0.000 0.447 105 A N -0.272 122.502 122.820 -0.076 0.000 1.908 105 A HA -0.231 4.089 4.320 0.000 0.000 0.218 105 A C 2.169 179.762 177.584 0.014 0.000 1.181 105 A CA 2.258 54.272 52.037 -0.038 0.000 0.627 105 A CB -0.642 18.235 19.000 -0.206 0.000 0.818 105 A HN 0.465 nan 8.150 nan 0.000 0.445 106 L N -0.242 120.984 121.223 0.006 0.000 2.017 106 L HA -0.072 4.268 4.340 0.000 0.000 0.208 106 L C 2.687 179.573 176.870 0.026 0.000 1.073 106 L CA 2.319 57.167 54.840 0.013 0.000 0.745 106 L CB -0.888 41.171 42.059 -0.000 0.000 0.894 106 L HN 0.351 nan 8.230 nan 0.000 0.432 107 A N -0.307 122.530 122.820 0.028 0.000 1.865 107 A HA -0.175 4.146 4.320 0.000 0.000 0.217 107 A C 2.481 180.107 177.584 0.072 0.000 1.191 107 A CA 2.269 54.331 52.037 0.042 0.000 0.623 107 A CB -1.382 17.639 19.000 0.035 0.000 0.826 107 A HN 0.619 nan 8.150 nan 0.000 0.444 108 A N -0.320 122.550 122.820 0.084 0.000 1.883 108 A HA -0.214 4.106 4.320 0.000 0.000 0.217 108 A C 2.182 179.858 177.584 0.154 0.000 1.186 108 A CA 2.364 54.480 52.037 0.132 0.000 0.624 108 A CB -0.498 18.582 19.000 0.133 0.000 0.822 108 A HN 0.470 nan 8.150 nan 0.000 0.444 109 R N -0.295 120.262 120.500 0.095 0.000 2.159 109 R HA -0.104 4.237 4.340 0.000 0.000 0.237 109 R C 1.506 177.766 176.300 -0.066 0.000 1.131 109 R CA 2.016 58.139 56.100 0.039 0.000 0.982 109 R CB -1.299 29.036 30.300 0.058 0.000 0.868 109 R HN 0.522 nan 8.270 nan 0.000 0.453 110 C N -0.608 118.687 119.300 -0.009 0.000 2.697 110 C HA 0.251 4.711 4.460 0.000 0.000 0.267 110 C C 0.018 175.042 174.990 0.057 0.000 1.278 110 C CA 0.075 59.079 59.018 -0.022 0.000 1.708 110 C CB -1.712 26.035 27.740 0.013 0.000 1.860 110 C HN 0.731 nan 8.230 nan 0.000 0.589 111 H N -1.334 117.757 119.070 0.034 0.000 2.770 111 H HA -0.139 4.417 4.556 0.000 0.000 0.309 111 H C -0.296 175.047 175.328 0.024 0.000 1.206 111 H CA -0.090 55.976 56.048 0.030 0.000 1.147 111 H CB -1.303 28.476 29.762 0.028 0.000 1.422 111 H HN 0.284 nan 8.280 nan 0.000 0.420 112 V N 1.326 121.321 119.914 0.135 0.000 2.398 112 V HA 0.064 4.184 4.120 0.000 0.000 0.286 112 V C 0.523 176.654 176.094 0.061 0.000 1.026 112 V CA -0.456 61.892 62.300 0.079 0.000 0.868 112 V CB 1.791 33.648 31.823 0.056 0.000 0.982 112 V HN 0.282 nan 8.190 nan 0.000 0.443 113 D N 4.280 124.706 120.400 0.043 0.000 2.483 113 D HA 0.087 4.727 4.640 0.000 0.000 0.220 113 D C 0.909 177.226 176.300 0.028 0.000 1.173 113 D CA -0.314 53.705 54.000 0.031 0.000 0.964 113 D CB 0.821 41.633 40.800 0.020 0.000 1.046 113 D HN 0.351 nan 8.370 nan 0.000 0.517 114 L N 5.976 127.217 121.223 0.030 0.000 1.997 114 L HA -0.111 4.230 4.340 0.000 0.000 0.216 114 L C -0.891 175.993 176.870 0.022 0.000 1.074 114 L CA 2.152 57.007 54.840 0.025 0.000 0.763 114 L CB -1.315 40.759 42.059 0.024 0.000 0.890 114 L HN 0.344 nan 8.230 nan 0.000 0.434 115 P HA -0.191 nan 4.420 nan 0.000 0.215 115 P C 1.551 178.862 177.300 0.018 0.000 1.157 115 P CA 1.411 64.524 63.100 0.021 0.000 0.874 115 P CB -0.077 31.635 31.700 0.020 0.000 0.790 116 Q N -1.054 118.756 119.800 0.017 0.000 2.123 116 Q HA -0.019 4.321 4.340 0.000 0.000 0.199 116 Q C 2.227 178.236 176.000 0.014 0.000 0.966 116 Q CA 1.563 57.375 55.803 0.014 0.000 0.845 116 Q CB -1.080 27.665 28.738 0.012 0.000 0.907 116 Q HN 0.168 nan 8.270 nan 0.000 0.439 117 A N 0.239 123.069 122.820 0.016 0.000 1.972 117 A HA -0.121 4.199 4.320 0.000 0.000 0.219 117 A C 2.394 179.986 177.584 0.014 0.000 1.169 117 A CA 1.351 53.397 52.037 0.015 0.000 0.635 117 A CB -0.496 18.515 19.000 0.018 0.000 0.810 117 A HN 0.199 nan 8.150 nan 0.000 0.446 118 V N 0.623 120.546 119.914 0.015 0.000 2.244 118 V HA -0.255 3.865 4.120 0.000 0.000 0.244 118 V C 2.475 178.577 176.094 0.012 0.000 1.042 118 V CA 2.111 64.420 62.300 0.015 0.000 1.006 118 V CB -0.869 30.967 31.823 0.020 0.000 0.641 118 V HN 0.738 nan 8.190 nan 0.000 0.446 119 I N 1.082 121.659 120.570 0.012 0.000 2.286 119 I HA -0.149 4.021 4.170 0.000 0.000 0.248 119 I C 2.370 178.491 176.117 0.007 0.000 1.115 119 I CA 1.960 63.266 61.300 0.009 0.000 1.392 119 I CB -1.520 36.485 38.000 0.008 0.000 1.065 119 I HN 0.310 nan 8.210 nan 0.000 0.418 120 S N 0.306 116.010 115.700 0.008 0.000 2.547 120 S HA -0.118 4.352 4.470 0.000 0.000 0.235 120 S C 1.720 176.324 174.600 0.006 0.000 0.980 120 S CA 0.656 58.860 58.200 0.006 0.000 0.941 120 S CB -0.726 62.478 63.200 0.008 0.000 0.763 120 S HN 0.654 nan 8.310 nan 0.000 0.532 121 K N 0.486 120.889 120.400 0.006 0.000 2.500 121 K HA 0.368 4.688 4.320 0.000 0.000 0.206 121 K C -0.083 176.518 176.600 0.003 0.000 1.034 121 K CA -0.112 56.178 56.287 0.005 0.000 1.179 121 K CB -0.022 32.482 32.500 0.006 0.000 0.884 121 K HN 0.460 nan 8.250 nan 0.000 0.493 122 M N 0.000 119.602 119.600 0.003 0.000 2.572 122 M HA 0.000 4.480 4.480 0.000 0.000 0.227 122 M CA 0.000 55.300 55.300 0.001 0.000 0.988 122 M CB 0.000 32.600 32.600 0.000 0.000 1.302 122 M HN 0.000 nan 8.290 nan 0.000 0.411