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 1gd8_1_A DATA FIRST_RESID 14 DATA SEQUENCE SSHRLALYRN QAKSLLTHGR ITTTVPKAKE LRGFVDHLIH LAKRGDLHAR DATA SEQUENCE RLVLRDLQDV KLVRKLFDEI APRYRDRQGG YTRVLKLAER RRGDGAPLAL DATA SEQUENCE VELVE 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.536 174.600 -0.107 0.000 1.055 14 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 14 S CB 0.000 63.134 63.200 -0.109 0.000 0.593 15 S N 1.763 117.410 115.700 -0.088 0.000 2.428 15 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 15 S C 1.595 176.218 174.600 0.037 0.000 1.014 15 S CA 1.378 59.565 58.200 -0.022 0.000 0.957 15 S CB -0.864 62.344 63.200 0.013 0.000 0.784 15 S HN 0.600 nan 8.310 nan 0.000 0.499 16 H N 1.788 120.781 119.070 -0.128 0.000 2.357 16 H HA 0.225 4.781 4.556 0.000 0.000 0.301 16 H C 2.413 177.597 175.328 -0.240 0.000 1.082 16 H CA 1.463 57.426 56.048 -0.143 0.000 1.342 16 H CB -0.296 29.401 29.762 -0.109 0.000 1.389 16 H HN 0.401 nan 8.280 nan 0.000 0.511 17 R N -0.212 120.173 120.500 -0.191 0.000 2.062 17 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 17 R C 2.210 177.919 176.300 -0.985 0.000 1.136 17 R CA 0.806 56.563 56.100 -0.572 0.000 0.948 17 R CB -0.376 29.592 30.300 -0.553 0.000 0.845 17 R HN 0.165 nan 8.270 nan 0.000 0.430 18 L N 0.917 121.752 121.223 -0.648 0.000 2.079 18 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 18 L C 2.168 178.845 176.870 -0.322 0.000 1.081 18 L CA 2.000 56.555 54.840 -0.476 0.000 0.752 18 L CB -1.136 40.838 42.059 -0.142 0.000 0.896 18 L HN 0.203 nan 8.230 nan 0.000 0.433 19 A N -0.501 122.186 122.820 -0.221 0.000 1.933 19 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 19 A C 2.344 179.842 177.584 -0.142 0.000 1.175 19 A CA 1.547 53.505 52.037 -0.131 0.000 0.628 19 A CB -0.578 18.365 19.000 -0.096 0.000 0.814 19 A HN 0.472 nan 8.150 nan 0.000 0.444 20 L N -1.556 119.541 121.223 -0.210 0.000 2.005 20 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 20 L C 2.587 179.424 176.870 -0.056 0.000 1.072 20 L CA 1.713 56.472 54.840 -0.134 0.000 0.744 20 L CB -0.610 41.357 42.059 -0.153 0.000 0.895 20 L HN 0.607 nan 8.230 nan 0.000 0.433 21 Y N -0.277 119.867 120.300 -0.259 0.000 2.102 21 Y HA -0.403 4.147 4.550 -0.000 0.000 0.280 21 Y C 2.944 178.638 175.900 -0.343 0.000 1.178 21 Y CA 1.347 59.180 58.100 -0.444 0.000 1.146 21 Y CB -0.354 37.473 38.460 -1.055 0.000 0.968 21 Y HN 0.251 nan 8.280 nan 0.000 0.504 22 R N 0.993 121.418 120.500 -0.124 0.000 2.083 22 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 22 R C 2.208 178.529 176.300 0.035 0.000 1.137 22 R CA 1.695 57.803 56.100 0.012 0.000 0.951 22 R CB -0.442 29.870 30.300 0.019 0.000 0.851 22 R HN 0.331 nan 8.270 nan 0.000 0.434 23 N N 0.633 119.335 118.700 0.004 0.000 2.084 23 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 23 N C 1.524 177.047 175.510 0.022 0.000 1.030 23 N CA 1.849 54.904 53.050 0.009 0.000 0.849 23 N CB -0.069 38.414 38.487 -0.007 0.000 1.012 23 N HN 0.459 nan 8.380 nan 0.000 0.423 24 Q N 0.115 119.936 119.800 0.035 0.000 2.079 24 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 24 Q C 2.268 178.300 176.000 0.054 0.000 0.974 24 Q CA 1.604 57.435 55.803 0.048 0.000 0.840 24 Q CB -0.227 28.551 28.738 0.067 0.000 0.898 24 Q HN 0.469 nan 8.270 nan 0.000 0.430 25 A N 1.771 124.643 122.820 0.087 0.000 1.933 25 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 25 A C 1.953 179.571 177.584 0.057 0.000 1.175 25 A CA 1.436 53.543 52.037 0.117 0.000 0.628 25 A CB -0.310 18.838 19.000 0.246 0.000 0.814 25 A HN 0.184 nan 8.150 nan 0.000 0.444 26 K N -0.026 120.397 120.400 0.038 0.000 1.991 26 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 26 K C 2.341 178.885 176.600 -0.093 0.000 1.049 26 K CA 1.770 58.052 56.287 -0.009 0.000 0.932 26 K CB -0.366 32.132 32.500 -0.003 0.000 0.717 26 K HN 0.450 nan 8.250 nan 0.000 0.441 27 S N 1.651 117.286 115.700 -0.108 0.000 2.382 27 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 27 S C 1.783 176.249 174.600 -0.222 0.000 1.027 27 S CA 0.778 58.830 58.200 -0.247 0.000 0.991 27 S CB -0.215 62.948 63.200 -0.063 0.000 0.823 27 S HN 0.241 nan 8.310 nan 0.000 0.469 28 L N 1.333 122.518 121.223 -0.064 0.000 2.056 28 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 28 L C 1.849 178.709 176.870 -0.017 0.000 1.078 28 L CA 1.640 56.476 54.840 -0.007 0.000 0.749 28 L CB -0.757 41.322 42.059 0.034 0.000 0.901 28 L HN 0.303 nan 8.230 nan 0.000 0.433 29 L N -0.502 120.703 121.223 -0.029 0.000 2.291 29 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 29 L C 2.397 179.240 176.870 -0.046 0.000 1.120 29 L CA 1.171 56.000 54.840 -0.017 0.000 0.799 29 L CB -1.376 40.679 42.059 -0.006 0.000 0.925 29 L HN 0.298 nan 8.230 nan 0.000 0.446 30 T N -1.847 112.623 114.554 -0.140 0.000 2.814 30 T HA -0.046 4.304 4.350 -0.000 0.000 0.254 30 T C 1.675 176.357 174.700 -0.031 0.000 1.037 30 T CA 0.841 62.845 62.100 -0.160 0.000 1.143 30 T CB -0.018 68.632 68.868 -0.364 0.000 0.866 30 T HN 0.302 nan 8.240 nan 0.000 0.431 31 H N 0.008 119.095 119.070 0.028 0.000 2.547 31 H HA 0.356 4.912 4.556 -0.000 0.000 0.272 31 H C 2.056 177.401 175.328 0.028 0.000 0.971 31 H CA 0.588 56.651 56.048 0.025 0.000 1.245 31 H CB -0.157 29.619 29.762 0.024 0.000 1.440 31 H HN 0.563 nan 8.280 nan 0.000 0.540 32 G N 1.136 110.002 108.800 0.109 0.000 2.194 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 32 G C 0.394 175.344 174.900 0.084 0.000 0.987 32 G CA 0.151 45.303 45.100 0.086 0.000 0.635 32 G HN 0.625 nan 8.290 nan 0.000 0.520 33 R N -0.937 119.622 120.500 0.099 0.000 2.710 33 R HA 0.855 5.194 4.340 -0.000 0.000 0.270 33 R C -1.725 174.629 176.300 0.089 0.000 1.021 33 R CA -1.069 55.080 56.100 0.082 0.000 0.889 33 R CB 1.399 31.741 30.300 0.071 0.000 1.243 33 R HN 0.282 nan 8.270 nan 0.000 0.464 34 I N 0.668 121.279 120.570 0.068 0.000 3.006 34 I HA 0.436 4.606 4.170 -0.000 0.000 0.306 34 I C -1.000 175.147 176.117 0.051 0.000 1.250 34 I CA -0.497 60.842 61.300 0.066 0.000 0.996 34 I CB 3.055 41.090 38.000 0.058 0.000 1.261 34 I HN 0.796 nan 8.210 nan 0.000 0.442 35 T N 3.388 117.970 114.554 0.046 0.000 2.881 35 T HA 0.772 5.122 4.350 -0.000 0.000 0.290 35 T C -0.305 174.415 174.700 0.034 0.000 1.000 35 T CA -0.391 61.731 62.100 0.036 0.000 0.978 35 T CB 2.019 70.906 68.868 0.031 0.000 0.997 35 T HN 0.784 nan 8.240 nan 0.000 0.443 36 T N -0.933 113.640 114.554 0.031 0.000 2.612 36 T HA 0.626 4.976 4.350 -0.000 0.000 0.296 36 T C 0.197 174.912 174.700 0.026 0.000 1.148 36 T CA -0.963 61.155 62.100 0.030 0.000 1.077 36 T CB 0.484 69.375 68.868 0.037 0.000 1.591 36 T HN 0.645 nan 8.240 nan 0.000 0.479 37 T N -0.753 113.817 114.554 0.026 0.000 2.828 37 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 37 T C 1.473 176.187 174.700 0.023 0.000 1.019 37 T CA -0.427 61.687 62.100 0.023 0.000 1.031 37 T CB 0.481 69.362 68.868 0.023 0.000 1.001 37 T HN 0.371 nan 8.240 nan 0.000 0.531 38 V N 2.620 122.545 119.914 0.018 0.000 2.255 38 V HA -0.079 4.041 4.120 -0.000 0.000 0.247 38 V C -0.425 175.680 176.094 0.018 0.000 1.051 38 V CA 1.790 64.100 62.300 0.016 0.000 1.018 38 V CB -1.720 30.110 31.823 0.012 0.000 0.641 38 V HN 0.766 nan 8.190 nan 0.000 0.445 39 P HA -0.155 nan 4.420 nan 0.000 0.214 39 P C 1.653 178.976 177.300 0.039 0.000 1.163 39 P CA 1.477 64.593 63.100 0.027 0.000 0.883 39 P CB -0.097 31.620 31.700 0.029 0.000 0.788 40 K N -0.598 119.831 120.400 0.049 0.000 2.152 40 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 40 K C 2.079 178.708 176.600 0.049 0.000 1.048 40 K CA 1.467 57.797 56.287 0.071 0.000 0.933 40 K CB -0.589 31.953 32.500 0.070 0.000 0.721 40 K HN 0.067 nan 8.250 nan 0.000 0.447 41 A N 1.754 124.593 122.820 0.031 0.000 1.898 41 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 41 A C 1.853 179.439 177.584 0.003 0.000 1.181 41 A CA 1.347 53.395 52.037 0.019 0.000 0.620 41 A CB -0.179 18.831 19.000 0.018 0.000 0.819 41 A HN 0.176 nan 8.150 nan 0.000 0.442 42 K N -0.167 120.235 120.400 0.003 0.000 2.025 42 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 42 K C 1.934 178.516 176.600 -0.030 0.000 1.049 42 K CA 1.578 57.860 56.287 -0.009 0.000 0.933 42 K CB -0.218 32.281 32.500 -0.002 0.000 0.714 42 K HN 0.611 nan 8.250 nan 0.000 0.438 43 E N 1.010 121.192 120.200 -0.031 0.000 2.110 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 43 E C 2.017 178.452 176.600 -0.276 0.000 0.988 43 E CA 0.703 57.041 56.400 -0.103 0.000 0.804 43 E CB -0.041 29.666 29.700 0.012 0.000 0.745 43 E HN 0.164 nan 8.360 nan 0.000 0.458 44 L N 1.693 122.807 121.223 -0.183 0.000 2.027 44 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 44 L C 2.604 179.455 176.870 -0.032 0.000 1.074 44 L CA 1.996 56.747 54.840 -0.148 0.000 0.745 44 L CB -0.529 41.514 42.059 -0.027 0.000 0.898 44 L HN 0.058 nan 8.230 nan 0.000 0.433 45 R N -0.040 120.448 120.500 -0.019 0.000 2.117 45 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 45 R C 2.109 178.411 176.300 0.003 0.000 1.143 45 R CA 1.845 57.945 56.100 0.000 0.000 0.968 45 R CB -1.576 28.717 30.300 -0.011 0.000 0.863 45 R HN 0.310 nan 8.270 nan 0.000 0.444 46 G N -0.362 108.427 108.800 -0.018 0.000 2.408 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 46 G C 1.252 176.174 174.900 0.037 0.000 1.150 46 G CA 0.527 45.621 45.100 -0.010 0.000 0.776 46 G HN 0.377 nan 8.290 nan 0.000 0.542 47 F N 1.243 121.111 119.950 -0.137 0.000 2.113 47 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 47 F C 2.652 178.501 175.800 0.081 0.000 1.103 47 F CA 1.286 59.265 58.000 -0.036 0.000 1.248 47 F CB -0.171 38.667 39.000 -0.271 0.000 0.999 47 F HN -0.001 nan 8.300 nan 0.000 0.475 48 V N 0.357 120.318 119.914 0.078 0.000 2.358 48 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 48 V C 1.978 178.039 176.094 -0.054 0.000 1.047 48 V CA 2.115 64.407 62.300 -0.014 0.000 1.035 48 V CB -0.758 31.106 31.823 0.067 0.000 0.658 48 V HN 0.235 nan 8.190 nan 0.000 0.452 49 D N -0.520 119.903 120.400 0.038 0.000 2.182 49 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 49 D C 2.012 178.378 176.300 0.110 0.000 0.986 49 D CA 1.792 55.882 54.000 0.150 0.000 0.847 49 D CB -0.349 40.507 40.800 0.093 0.000 0.942 49 D HN 0.757 nan 8.370 nan 0.000 0.467 50 H N 0.304 119.313 119.070 -0.102 0.000 2.389 50 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 50 H C 1.927 177.152 175.328 -0.171 0.000 1.081 50 H CA 1.227 57.170 56.048 -0.175 0.000 1.345 50 H CB -0.484 29.122 29.762 -0.259 0.000 1.393 50 H HN 0.107 nan 8.280 nan 0.000 0.520 51 L N -0.266 120.550 121.223 -0.678 0.000 2.109 51 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 51 L C 2.449 179.085 176.870 -0.389 0.000 1.086 51 L CA 0.948 55.399 54.840 -0.649 0.000 0.760 51 L CB -0.250 41.476 42.059 -0.555 0.000 0.910 51 L HN 0.309 nan 8.230 nan 0.000 0.437 52 I N -0.583 119.802 120.570 -0.308 0.000 2.394 52 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 52 I C 2.721 178.639 176.117 -0.332 0.000 1.136 52 I CA 0.867 61.930 61.300 -0.395 0.000 1.425 52 I CB -0.556 37.079 38.000 -0.608 0.000 1.079 52 I HN 0.399 nan 8.210 nan 0.000 0.425 53 H N 1.874 120.815 119.070 -0.216 0.000 2.353 53 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 53 H C 2.097 177.352 175.328 -0.122 0.000 1.090 53 H CA 1.764 57.767 56.048 -0.075 0.000 1.327 53 H CB -0.259 29.526 29.762 0.040 0.000 1.383 53 H HN 0.219 nan 8.280 nan 0.000 0.508 54 L N 1.003 122.256 121.223 0.049 0.000 2.141 54 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 54 L C 3.147 179.872 176.870 -0.241 0.000 1.094 54 L CA 1.353 56.172 54.840 -0.035 0.000 0.763 54 L CB -0.678 41.421 42.059 0.067 0.000 0.908 54 L HN 0.380 nan 8.230 nan 0.000 0.437 55 A N -0.649 121.844 122.820 -0.545 0.000 1.969 55 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 55 A C 2.310 179.611 177.584 -0.471 0.000 1.169 55 A CA 1.354 52.772 52.037 -1.032 0.000 0.635 55 A CB -0.290 18.096 19.000 -1.023 0.000 0.810 55 A HN 0.329 nan 8.150 nan 0.000 0.445 56 K N -0.807 119.392 120.400 -0.335 0.000 2.167 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 56 K C 2.204 178.719 176.600 -0.142 0.000 1.052 56 K CA 1.218 57.382 56.287 -0.206 0.000 0.956 56 K CB -0.102 32.288 32.500 -0.183 0.000 0.735 56 K HN 0.433 nan 8.250 nan 0.000 0.451 57 R N 1.188 121.576 120.500 -0.188 0.000 2.189 57 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 57 R C 0.599 176.908 176.300 0.016 0.000 1.092 57 R CA 0.918 56.953 56.100 -0.109 0.000 0.989 57 R CB -0.473 29.733 30.300 -0.157 0.000 0.876 57 R HN 0.244 nan 8.270 nan 0.000 0.457 58 G N 2.691 111.547 108.800 0.093 0.000 2.142 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.255 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.255 58 G C -0.856 174.144 174.900 0.167 0.000 0.803 58 G CA 1.002 46.277 45.100 0.292 0.000 1.195 58 G HN 0.710 nan 8.290 nan 0.000 0.366 59 D N 0.153 120.635 120.400 0.137 0.000 2.614 59 D HA 0.353 4.993 4.640 -0.000 0.000 0.264 59 D C 1.868 178.128 176.300 -0.067 0.000 1.092 59 D CA -0.494 53.518 54.000 0.019 0.000 1.071 59 D CB 0.369 41.191 40.800 0.038 0.000 1.443 59 D HN 0.451 nan 8.370 nan 0.000 0.528 60 L N -1.246 119.886 121.223 -0.151 0.000 2.043 60 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 60 L C 1.940 178.674 176.870 -0.226 0.000 1.075 60 L CA 1.400 56.088 54.840 -0.255 0.000 0.752 60 L CB -1.044 40.788 42.059 -0.379 0.000 0.891 60 L HN 0.330 nan 8.230 nan 0.000 0.432 61 H N 0.550 119.620 119.070 -0.000 0.000 2.436 61 H HA 0.175 4.731 4.556 0.000 0.000 0.294 61 H C 2.512 177.873 175.328 0.055 0.000 1.048 61 H CA 1.201 57.263 56.048 0.024 0.000 1.353 61 H CB -0.021 29.762 29.762 0.034 0.000 1.414 61 H HN 0.543 nan 8.280 nan 0.000 0.536 62 A N 1.656 124.591 122.820 0.191 0.000 1.898 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 62 A C 2.446 180.192 177.584 0.269 0.000 1.181 62 A CA 1.000 53.180 52.037 0.239 0.000 0.620 62 A CB -0.315 18.859 19.000 0.290 0.000 0.819 62 A HN 0.270 nan 8.150 nan 0.000 0.442 63 R N -0.918 119.604 120.500 0.037 0.000 2.152 63 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 63 R C 2.428 178.689 176.300 -0.064 0.000 1.117 63 R CA 1.342 57.266 56.100 -0.293 0.000 0.981 63 R CB -0.296 29.589 30.300 -0.692 0.000 0.870 63 R HN 0.545 nan 8.270 nan 0.000 0.451 64 R N 1.068 121.568 120.500 0.001 0.000 2.062 64 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 64 R C 2.233 178.583 176.300 0.084 0.000 1.128 64 R CA 1.020 57.143 56.100 0.038 0.000 0.960 64 R CB -0.080 30.262 30.300 0.069 0.000 0.855 64 R HN 0.165 nan 8.270 nan 0.000 0.432 65 L N 0.311 121.605 121.223 0.118 0.000 2.141 65 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 65 L C 2.363 179.308 176.870 0.125 0.000 1.094 65 L CA 0.684 55.600 54.840 0.127 0.000 0.763 65 L CB -0.341 41.803 42.059 0.142 0.000 0.908 65 L HN 0.076 nan 8.230 nan 0.000 0.437 66 V N 0.138 120.136 119.914 0.140 0.000 2.427 66 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 66 V C 2.370 178.542 176.094 0.130 0.000 1.051 66 V CA 1.457 63.829 62.300 0.121 0.000 1.048 66 V CB -0.277 31.701 31.823 0.258 0.000 0.666 66 V HN 0.388 nan 8.190 nan 0.000 0.456 67 L N -0.092 121.204 121.223 0.121 0.000 2.109 67 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 67 L C 2.720 179.652 176.870 0.102 0.000 1.086 67 L CA 1.632 56.530 54.840 0.097 0.000 0.760 67 L CB -0.306 41.785 42.059 0.055 0.000 0.910 67 L HN 0.265 nan 8.230 nan 0.000 0.437 68 R N -0.271 120.291 120.500 0.105 0.000 2.120 68 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 68 R C 1.586 177.975 176.300 0.148 0.000 1.123 68 R CA 1.912 58.078 56.100 0.109 0.000 0.975 68 R CB 0.051 30.413 30.300 0.103 0.000 0.866 68 R HN 0.382 nan 8.270 nan 0.000 0.446 69 D N -0.461 120.054 120.400 0.192 0.000 2.162 69 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 69 D C -0.046 176.454 176.300 0.332 0.000 0.964 69 D CA 0.823 55.011 54.000 0.313 0.000 0.847 69 D CB 0.328 41.341 40.800 0.355 0.000 0.988 69 D HN 0.101 nan 8.370 nan 0.000 0.480 70 L N 1.802 123.171 121.223 0.243 0.000 2.276 70 L HA 0.271 4.611 4.340 -0.000 0.000 0.286 70 L C 0.003 176.953 176.870 0.132 0.000 1.024 70 L CA -0.462 54.502 54.840 0.205 0.000 0.826 70 L CB 1.477 43.642 42.059 0.176 0.000 1.211 70 L HN -0.176 nan 8.230 nan 0.000 0.422 71 Q N 3.541 123.405 119.800 0.106 0.000 3.254 71 Q HA 0.126 4.466 4.340 -0.000 0.000 0.315 71 Q C -0.881 175.154 176.000 0.058 0.000 1.405 71 Q CA 0.257 56.104 55.803 0.074 0.000 0.966 71 Q CB -0.027 28.746 28.738 0.059 0.000 1.706 71 Q HN 0.430 nan 8.270 nan 0.000 0.525 72 D N -0.368 120.070 120.400 0.063 0.000 2.591 72 D HA 0.065 4.705 4.640 -0.000 0.000 0.222 72 D C 0.664 176.994 176.300 0.050 0.000 1.360 72 D CA -0.364 53.666 54.000 0.049 0.000 0.967 72 D CB 1.574 42.404 40.800 0.049 0.000 1.456 72 D HN -0.067 nan 8.370 nan 0.000 0.588 73 V N 4.574 124.509 119.914 0.036 0.000 2.261 73 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 73 V C 2.194 178.308 176.094 0.033 0.000 1.047 73 V CA 1.781 64.098 62.300 0.028 0.000 1.015 73 V CB -0.332 31.498 31.823 0.012 0.000 0.642 73 V HN 0.500 nan 8.190 nan 0.000 0.446 74 K N 0.082 120.499 120.400 0.028 0.000 2.113 74 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 74 K C 2.002 178.625 176.600 0.038 0.000 1.047 74 K CA 1.502 57.805 56.287 0.027 0.000 0.928 74 K CB -0.435 32.078 32.500 0.021 0.000 0.716 74 K HN 0.327 nan 8.250 nan 0.000 0.446 75 L N 0.025 121.275 121.223 0.044 0.000 2.044 75 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 75 L C 2.126 179.045 176.870 0.081 0.000 1.075 75 L CA 0.862 55.731 54.840 0.050 0.000 0.747 75 L CB -0.296 41.792 42.059 0.048 0.000 0.903 75 L HN 0.010 nan 8.230 nan 0.000 0.435 76 V N -0.067 119.912 119.914 0.109 0.000 2.392 76 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 76 V C 2.630 178.892 176.094 0.280 0.000 1.059 76 V CA 1.877 64.299 62.300 0.203 0.000 1.051 76 V CB -0.745 31.174 31.823 0.160 0.000 0.658 76 V HN 0.459 nan 8.190 nan 0.000 0.455 77 R N 0.264 120.848 120.500 0.140 0.000 2.070 77 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 77 R C 2.484 178.860 176.300 0.127 0.000 1.137 77 R CA 2.104 58.271 56.100 0.112 0.000 0.945 77 R CB -0.293 30.033 30.300 0.044 0.000 0.845 77 R HN 0.478 nan 8.270 nan 0.000 0.430 78 K N 0.548 120.995 120.400 0.078 0.000 2.044 78 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 78 K C 2.202 178.818 176.600 0.027 0.000 1.049 78 K CA 1.724 58.036 56.287 0.041 0.000 0.927 78 K CB -0.217 32.296 32.500 0.022 0.000 0.713 78 K HN 0.196 nan 8.250 nan 0.000 0.443 79 L N -0.077 121.160 121.223 0.024 0.000 1.990 79 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 79 L C 2.426 179.197 176.870 -0.165 0.000 1.072 79 L CA 1.689 56.471 54.840 -0.097 0.000 0.755 79 L CB -0.479 41.474 42.059 -0.178 0.000 0.889 79 L HN 0.202 nan 8.230 nan 0.000 0.432 80 F N 0.667 120.584 119.950 -0.054 0.000 2.102 80 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 80 F C 2.090 177.857 175.800 -0.055 0.000 1.105 80 F CA 1.774 59.740 58.000 -0.056 0.000 1.239 80 F CB -0.475 38.496 39.000 -0.048 0.000 0.991 80 F HN 0.332 nan 8.300 nan 0.000 0.474 81 D N -2.013 118.469 120.400 0.136 0.000 2.349 81 D HA 0.006 4.646 4.640 -0.000 0.000 0.214 81 D C 1.495 177.796 176.300 0.001 0.000 1.063 81 D CA 0.221 54.254 54.000 0.055 0.000 0.847 81 D CB 0.105 40.934 40.800 0.048 0.000 0.933 81 D HN 0.224 nan 8.370 nan 0.000 0.513 82 E N 0.078 120.265 120.200 -0.022 0.000 3.441 82 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 82 E C 1.712 178.247 176.600 -0.109 0.000 1.172 82 E CA -0.053 56.314 56.400 -0.055 0.000 1.457 82 E CB 0.402 30.080 29.700 -0.035 0.000 1.388 82 E HN 0.012 nan 8.360 nan 0.000 0.551 83 I N 2.161 122.663 120.570 -0.113 0.000 2.202 83 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 83 I C 2.659 178.658 176.117 -0.196 0.000 1.091 83 I CA 1.360 62.567 61.300 -0.155 0.000 1.368 83 I CB -1.688 36.266 38.000 -0.076 0.000 1.058 83 I HN 0.069 nan 8.210 nan 0.000 0.410 84 A N 1.917 124.630 122.820 -0.178 0.000 1.865 84 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 84 A C 0.279 177.778 177.584 -0.141 0.000 1.191 84 A CA 1.942 53.867 52.037 -0.187 0.000 0.623 84 A CB -2.135 16.721 19.000 -0.240 0.000 0.826 84 A HN 0.278 nan 8.150 nan 0.000 0.444 85 P HA -0.192 nan 4.420 nan 0.000 0.216 85 P C 1.666 178.888 177.300 -0.131 0.000 1.153 85 P CA 1.679 64.721 63.100 -0.097 0.000 0.858 85 P CB -0.129 31.524 31.700 -0.079 0.000 0.789 86 R N -1.378 118.978 120.500 -0.240 0.000 2.152 86 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 86 R C 1.067 177.135 176.300 -0.386 0.000 1.117 86 R CA 1.325 57.201 56.100 -0.373 0.000 0.981 86 R CB -0.439 29.508 30.300 -0.587 0.000 0.870 86 R HN 0.270 nan 8.270 nan 0.000 0.451 87 Y N -1.531 118.735 120.300 -0.057 0.000 2.658 87 Y HA 0.226 4.776 4.550 -0.000 0.000 0.276 87 Y C 1.202 177.116 175.900 0.023 0.000 1.167 87 Y CA -0.784 57.314 58.100 -0.003 0.000 1.230 87 Y CB 0.623 39.025 38.460 -0.097 0.000 1.144 87 Y HN -0.136 nan 8.280 nan 0.000 0.529 88 R N 1.080 121.635 120.500 0.091 0.000 2.237 88 R HA -0.136 4.204 4.340 -0.000 0.000 0.219 88 R C 1.791 178.144 176.300 0.087 0.000 1.080 88 R CA 1.590 57.728 56.100 0.064 0.000 0.995 88 R CB -0.325 29.983 30.300 0.014 0.000 0.875 88 R HN 0.604 nan 8.270 nan 0.000 0.462 89 D N -0.340 120.126 120.400 0.110 0.000 2.216 89 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 89 D C -0.057 176.312 176.300 0.114 0.000 0.960 89 D CA 0.190 54.246 54.000 0.092 0.000 0.861 89 D CB 0.092 40.935 40.800 0.073 0.000 0.985 89 D HN 0.055 nan 8.370 nan 0.000 0.493 90 R N 0.589 121.200 120.500 0.186 0.000 2.582 90 R HA 0.223 4.563 4.340 -0.000 0.000 0.271 90 R C 0.418 176.802 176.300 0.141 0.000 1.078 90 R CA -0.227 55.959 56.100 0.143 0.000 1.127 90 R CB 0.528 30.929 30.300 0.169 0.000 1.038 90 R HN 0.191 nan 8.270 nan 0.000 0.500 91 Q N 0.373 120.165 119.800 -0.014 0.000 2.318 91 Q HA 0.270 4.610 4.340 -0.000 0.000 0.371 91 Q C -0.845 175.023 176.000 -0.220 0.000 0.896 91 Q CA -0.131 55.656 55.803 -0.026 0.000 1.134 91 Q CB 0.698 29.434 28.738 -0.003 0.000 1.329 91 Q HN 0.969 nan 8.270 nan 0.000 0.413 92 G N -1.227 107.171 108.800 -0.670 0.000 2.347 92 G HA2 0.242 4.202 3.960 -0.000 0.000 0.477 92 G HA3 0.242 4.202 3.960 -0.000 0.000 0.477 92 G C 0.131 174.496 174.900 -0.891 0.000 1.349 92 G CA -0.194 44.391 45.100 -0.858 0.000 1.000 92 G HN 0.765 nan 8.290 nan 0.000 0.605 93 G N -1.187 107.243 108.800 -0.618 0.000 2.366 93 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.299 93 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.299 93 G C 0.751 175.412 174.900 -0.397 0.000 1.020 93 G CA 1.524 46.396 45.100 -0.381 0.000 1.026 93 G HN 1.478 nan 8.290 nan 0.000 0.512 94 Y N -0.387 119.757 120.300 -0.259 0.000 2.457 94 Y HA 0.160 4.710 4.550 -0.000 0.000 0.292 94 Y C 1.923 177.633 175.900 -0.317 0.000 1.125 94 Y CA 1.082 58.890 58.100 -0.487 0.000 1.254 94 Y CB 0.426 38.475 38.460 -0.685 0.000 1.012 94 Y HN 0.305 nan 8.280 nan 0.000 0.555 95 T N 1.562 116.082 114.554 -0.057 0.000 2.797 95 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 95 T C -0.574 174.110 174.700 -0.027 0.000 0.991 95 T CA -0.812 61.276 62.100 -0.020 0.000 0.979 95 T CB 1.739 70.609 68.868 0.004 0.000 0.943 95 T HN 0.056 nan 8.240 nan 0.000 0.444 96 R N 2.296 122.792 120.500 -0.006 0.000 2.346 96 R HA 0.650 4.990 4.340 -0.000 0.000 0.311 96 R C -1.407 174.895 176.300 0.004 0.000 0.983 96 R CA -0.516 55.581 56.100 -0.005 0.000 0.880 96 R CB 0.777 31.080 30.300 0.005 0.000 1.100 96 R HN 0.432 nan 8.270 nan 0.000 0.453 97 V N 6.704 126.617 119.914 -0.001 0.000 2.378 97 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 97 V C -0.529 175.568 176.094 0.004 0.000 1.016 97 V CA -0.711 61.591 62.300 0.003 0.000 0.840 97 V CB 1.499 33.321 31.823 -0.001 0.000 0.994 97 V HN 0.647 nan 8.190 nan 0.000 0.431 98 L N 4.682 125.910 121.223 0.009 0.000 2.343 98 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 98 L C 0.082 176.957 176.870 0.009 0.000 0.996 98 L CA -0.538 54.307 54.840 0.008 0.000 0.831 98 L CB 1.823 43.888 42.059 0.010 0.000 1.232 98 L HN 0.553 nan 8.230 nan 0.000 0.413 99 K N 3.851 124.255 120.400 0.007 0.000 2.412 99 K HA 0.405 4.725 4.320 -0.000 0.000 0.281 99 K C -0.718 175.886 176.600 0.008 0.000 1.027 99 K CA -0.264 56.027 56.287 0.007 0.000 0.989 99 K CB 0.631 33.134 32.500 0.005 0.000 0.935 99 K HN 0.505 nan 8.250 nan 0.000 0.475 100 L N 2.990 124.219 121.223 0.009 0.000 2.387 100 L HA 0.350 4.690 4.340 -0.000 0.000 0.266 100 L C 1.057 177.931 176.870 0.007 0.000 1.059 100 L CA -0.624 54.221 54.840 0.009 0.000 0.801 100 L CB 1.493 43.558 42.059 0.010 0.000 1.223 100 L HN 0.795 nan 8.230 nan 0.000 0.456 101 A N 0.256 123.080 122.820 0.007 0.000 2.251 101 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 101 A C 0.632 178.220 177.584 0.006 0.000 1.187 101 A CA 0.322 52.363 52.037 0.006 0.000 0.823 101 A CB -0.274 18.729 19.000 0.005 0.000 0.846 101 A HN 0.690 nan 8.150 nan 0.000 0.486 102 E N 1.264 121.468 120.200 0.007 0.000 2.266 102 E HA 0.426 4.776 4.350 -0.000 0.000 0.277 102 E C -0.183 176.422 176.600 0.008 0.000 1.018 102 E CA -0.398 56.006 56.400 0.007 0.000 0.840 102 E CB 0.482 30.187 29.700 0.008 0.000 1.082 102 E HN 0.448 nan 8.360 nan 0.000 0.395 103 R N 3.035 123.539 120.500 0.007 0.000 2.740 103 R HA 0.531 4.871 4.340 -0.000 0.000 0.282 103 R C -0.219 176.085 176.300 0.007 0.000 0.969 103 R CA -1.205 54.900 56.100 0.007 0.000 0.918 103 R CB 1.487 31.790 30.300 0.006 0.000 1.175 103 R HN 0.572 nan 8.270 nan 0.000 0.464 104 R N 1.125 121.630 120.500 0.008 0.000 2.679 104 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 104 R C -0.305 175.999 176.300 0.006 0.000 1.076 104 R CA -0.694 55.410 56.100 0.008 0.000 1.160 104 R CB 0.594 30.899 30.300 0.009 0.000 1.054 104 R HN 0.505 nan 8.270 nan 0.000 0.507 105 R N 1.345 121.849 120.500 0.006 0.000 2.298 105 R HA 0.465 4.805 4.340 -0.000 0.000 0.310 105 R C 0.370 176.672 176.300 0.004 0.000 1.068 105 R CA -0.118 55.985 56.100 0.005 0.000 0.957 105 R CB 0.415 30.717 30.300 0.004 0.000 1.003 105 R HN 0.998 nan 8.270 nan 0.000 0.454 106 G N 3.420 112.223 108.800 0.004 0.000 2.163 106 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.207 106 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.207 106 G C 0.060 174.962 174.900 0.004 0.000 2.263 106 G CA 0.204 45.306 45.100 0.003 0.000 1.616 106 G HN 0.552 nan 8.290 nan 0.000 0.521 107 D N 1.555 121.957 120.400 0.005 0.000 2.333 107 D HA 0.356 4.996 4.640 -0.000 0.000 0.208 107 D C 1.915 178.218 176.300 0.005 0.000 0.984 107 D CA 1.429 55.431 54.000 0.005 0.000 0.873 107 D CB -0.431 40.373 40.800 0.006 0.000 0.935 107 D HN 2.010 nan 8.370 nan 0.000 0.521 108 G N 0.341 109.144 108.800 0.005 0.000 2.148 108 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 108 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 108 G C 0.536 175.440 174.900 0.006 0.000 0.981 108 G CA 0.222 45.325 45.100 0.006 0.000 0.670 108 G HN 0.821 nan 8.290 nan 0.000 0.528 109 A N 1.285 124.110 122.820 0.007 0.000 2.546 109 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 109 A C -0.833 176.757 177.584 0.009 0.000 1.063 109 A CA -0.001 52.041 52.037 0.009 0.000 0.757 109 A CB 0.203 19.209 19.000 0.010 0.000 0.991 109 A HN 0.369 nan 8.150 nan 0.000 0.503 110 P HA 0.232 nan 4.420 nan 0.000 0.271 110 P C -0.580 176.726 177.300 0.011 0.000 1.216 110 P CA 0.187 63.293 63.100 0.009 0.000 0.771 110 P CB 0.662 32.367 31.700 0.008 0.000 0.864 111 L N 2.059 123.289 121.223 0.011 0.000 2.387 111 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 111 L C 0.620 177.498 176.870 0.014 0.000 1.059 111 L CA -0.871 53.977 54.840 0.014 0.000 0.801 111 L CB 1.227 43.295 42.059 0.014 0.000 1.223 111 L HN 0.443 nan 8.230 nan 0.000 0.456 112 A N 1.913 124.742 122.820 0.016 0.000 2.520 112 A HA 0.569 4.889 4.320 -0.000 0.000 0.298 112 A C -1.519 176.076 177.584 0.020 0.000 1.051 112 A CA -0.453 51.594 52.037 0.016 0.000 0.690 112 A CB 1.893 20.901 19.000 0.014 0.000 1.281 112 A HN 0.531 nan 8.150 nan 0.000 0.402 113 L N 3.337 124.571 121.223 0.019 0.000 2.282 113 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 113 L C -1.228 175.657 176.870 0.025 0.000 1.033 113 L CA -0.217 54.638 54.840 0.024 0.000 0.807 113 L CB 0.961 43.034 42.059 0.023 0.000 1.209 113 L HN 0.467 nan 8.230 nan 0.000 0.423 114 V N 5.559 125.491 119.914 0.030 0.000 2.513 114 V HA 0.627 4.747 4.120 -0.000 0.000 0.299 114 V C -0.201 175.917 176.094 0.039 0.000 1.035 114 V CA -0.533 61.785 62.300 0.031 0.000 0.889 114 V CB 1.677 33.518 31.823 0.031 0.000 0.988 114 V HN 0.938 nan 8.190 nan 0.000 0.440 115 E N 3.811 124.035 120.200 0.039 0.000 2.423 115 E HA 0.627 4.977 4.350 -0.000 0.000 0.280 115 E C -1.920 174.712 176.600 0.054 0.000 1.030 115 E CA -1.231 55.199 56.400 0.051 0.000 0.812 115 E CB 1.578 31.308 29.700 0.050 0.000 1.313 115 E HN 0.297 nan 8.360 nan 0.000 0.456 116 L N 1.132 122.403 121.223 0.079 0.000 2.331 116 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 116 L C 0.352 177.294 176.870 0.120 0.000 1.106 116 L CA -0.669 54.237 54.840 0.110 0.000 0.824 116 L CB 0.762 42.936 42.059 0.191 0.000 1.142 116 L HN 0.457 nan 8.230 nan 0.000 0.443 117 V N 3.776 123.743 119.914 0.088 0.000 2.740 117 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 117 V C 0.250 176.459 176.094 0.190 0.000 1.054 117 V CA 0.515 62.869 62.300 0.090 0.000 1.106 117 V CB 0.789 32.626 31.823 0.023 0.000 0.957 117 V HN 0.954 nan 8.190 nan 0.000 0.486 118 E N 0.000 120.282 120.200 0.136 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.479 56.400 0.132 0.000 0.976 118 E CB 0.000 29.788 29.700 0.147 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440