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_F 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 0.000 174.573 174.600 -0.045 0.000 1.055 14 S CA 0.000 58.242 58.200 0.070 0.000 1.107 14 S CB 0.000 63.245 63.200 0.075 0.000 0.593 15 S N 1.880 117.472 115.700 -0.179 0.000 2.453 15 S HA 0.067 4.537 4.470 0.000 0.000 0.231 15 S C 1.398 175.808 174.600 -0.316 0.000 1.005 15 S CA 1.547 59.579 58.200 -0.279 0.000 0.949 15 S CB -0.570 62.431 63.200 -0.332 0.000 0.774 15 S HN 0.704 nan 8.310 nan 0.000 0.510 16 H N 1.577 120.568 119.070 -0.132 0.000 2.403 16 H HA 0.147 4.703 4.556 0.000 0.000 0.298 16 H C 2.261 177.448 175.328 -0.234 0.000 1.059 16 H CA 0.903 56.866 56.048 -0.142 0.000 1.363 16 H CB -0.159 29.538 29.762 -0.109 0.000 1.410 16 H HN 0.257 nan 8.280 nan 0.000 0.528 17 R N 0.531 120.933 120.500 -0.162 0.000 2.070 17 R HA -0.059 4.281 4.340 0.000 0.000 0.232 17 R C 1.904 177.679 176.300 -0.875 0.000 1.138 17 R CA 1.039 56.810 56.100 -0.548 0.000 0.936 17 R CB -0.445 29.531 30.300 -0.539 0.000 0.839 17 R HN 0.181 nan 8.270 nan 0.000 0.429 18 L N 0.960 121.842 121.223 -0.569 0.000 2.079 18 L HA -0.146 4.194 4.340 0.000 0.000 0.210 18 L C 2.535 179.243 176.870 -0.269 0.000 1.081 18 L CA 1.831 56.430 54.840 -0.402 0.000 0.752 18 L CB -1.337 40.626 42.059 -0.160 0.000 0.896 18 L HN 0.270 nan 8.230 nan 0.000 0.433 19 A N -0.648 122.047 122.820 -0.208 0.000 1.930 19 A HA -0.192 4.128 4.320 0.000 0.000 0.217 19 A C 2.376 179.897 177.584 -0.105 0.000 1.175 19 A CA 1.266 53.233 52.037 -0.117 0.000 0.627 19 A CB -0.495 18.450 19.000 -0.093 0.000 0.815 19 A HN 0.384 nan 8.150 nan 0.000 0.443 20 L N -1.460 119.666 121.223 -0.162 0.000 1.988 20 L HA -0.182 4.159 4.340 0.000 0.000 0.207 20 L C 2.586 179.449 176.870 -0.011 0.000 1.071 20 L CA 1.730 56.519 54.840 -0.085 0.000 0.744 20 L CB -0.568 41.423 42.059 -0.113 0.000 0.893 20 L HN 0.602 nan 8.230 nan 0.000 0.433 21 Y N -0.279 119.842 120.300 -0.297 0.000 2.102 21 Y HA -0.411 4.139 4.550 0.000 0.000 0.280 21 Y C 2.928 178.572 175.900 -0.427 0.000 1.178 21 Y CA 1.366 59.124 58.100 -0.571 0.000 1.146 21 Y CB -0.379 37.345 38.460 -1.227 0.000 0.968 21 Y HN 0.284 nan 8.280 nan 0.000 0.504 22 R N 0.954 121.384 120.500 -0.116 0.000 2.083 22 R HA -0.213 4.127 4.340 0.000 0.000 0.237 22 R C 2.216 178.577 176.300 0.102 0.000 1.137 22 R CA 1.725 57.879 56.100 0.091 0.000 0.951 22 R CB -0.425 29.921 30.300 0.076 0.000 0.851 22 R HN 0.298 nan 8.270 nan 0.000 0.434 23 N N 0.447 119.178 118.700 0.052 0.000 2.084 23 N HA -0.206 4.534 4.740 0.000 0.000 0.190 23 N C 1.635 177.190 175.510 0.075 0.000 1.030 23 N CA 1.747 54.830 53.050 0.055 0.000 0.849 23 N CB -0.038 38.469 38.487 0.034 0.000 1.012 23 N HN 0.435 nan 8.380 nan 0.000 0.423 24 Q N 0.012 119.861 119.800 0.081 0.000 2.050 24 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 24 Q C 2.156 178.229 176.000 0.122 0.000 0.980 24 Q CA 1.634 57.494 55.803 0.095 0.000 0.840 24 Q CB -0.186 28.607 28.738 0.092 0.000 0.898 24 Q HN 0.464 nan 8.270 nan 0.000 0.424 25 A N 1.345 124.273 122.820 0.181 0.000 1.933 25 A HA -0.223 4.097 4.320 0.000 0.000 0.218 25 A C 1.896 179.566 177.584 0.143 0.000 1.175 25 A CA 1.489 53.665 52.037 0.232 0.000 0.628 25 A CB -0.299 18.984 19.000 0.471 0.000 0.814 25 A HN 0.192 nan 8.150 nan 0.000 0.444 26 K N 0.399 120.872 120.400 0.121 0.000 1.991 26 K HA -0.173 4.147 4.320 0.000 0.000 0.212 26 K C 2.460 179.061 176.600 0.001 0.000 1.049 26 K CA 1.960 58.283 56.287 0.060 0.000 0.932 26 K CB -0.317 32.215 32.500 0.054 0.000 0.717 26 K HN 0.664 nan 8.250 nan 0.000 0.441 27 S N 1.719 117.430 115.700 0.018 0.000 2.382 27 S HA -0.121 4.349 4.470 0.000 0.000 0.228 27 S C 1.931 176.529 174.600 -0.004 0.000 1.027 27 S CA 0.862 59.054 58.200 -0.012 0.000 0.991 27 S CB -0.468 62.805 63.200 0.122 0.000 0.823 27 S HN 0.235 nan 8.310 nan 0.000 0.469 28 L N 0.472 121.728 121.223 0.055 0.000 2.056 28 L HA 0.054 4.394 4.340 0.000 0.000 0.207 28 L C 2.129 179.022 176.870 0.038 0.000 1.078 28 L CA 1.589 56.471 54.840 0.069 0.000 0.749 28 L CB -0.936 41.174 42.059 0.086 0.000 0.901 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 L N -0.146 121.089 121.223 0.019 0.000 2.217 29 L HA -0.093 4.247 4.340 0.000 0.000 0.211 29 L C 2.503 179.351 176.870 -0.038 0.000 1.107 29 L CA 1.550 56.395 54.840 0.008 0.000 0.783 29 L CB -1.313 40.758 42.059 0.020 0.000 0.919 29 L HN 0.269 nan 8.230 nan 0.000 0.442 30 T N -2.109 112.366 114.554 -0.133 0.000 2.814 30 T HA -0.058 4.292 4.350 0.000 0.000 0.254 30 T C 1.601 176.176 174.700 -0.208 0.000 1.037 30 T CA 0.900 62.858 62.100 -0.235 0.000 1.143 30 T CB -0.172 68.436 68.868 -0.433 0.000 0.866 30 T HN 0.299 nan 8.240 nan 0.000 0.431 31 H N 0.325 119.418 119.070 0.038 0.000 2.551 31 H HA 0.320 4.876 4.556 0.000 0.000 0.266 31 H C 2.106 177.455 175.328 0.036 0.000 0.964 31 H CA 0.555 56.624 56.048 0.034 0.000 1.180 31 H CB -0.168 29.613 29.762 0.032 0.000 1.408 31 H HN 0.572 nan 8.280 nan 0.000 0.563 32 G N 1.471 110.338 108.800 0.113 0.000 2.205 32 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 32 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 32 G C 0.404 175.361 174.900 0.096 0.000 0.980 32 G CA 0.388 45.543 45.100 0.093 0.000 0.632 32 G HN 0.614 nan 8.290 nan 0.000 0.533 33 R N -1.354 119.217 120.500 0.117 0.000 2.663 33 R HA 0.850 5.190 4.340 0.000 0.000 0.267 33 R C -1.777 174.588 176.300 0.108 0.000 1.038 33 R CA -1.169 54.988 56.100 0.095 0.000 0.886 33 R CB 1.461 31.806 30.300 0.075 0.000 1.249 33 R HN 0.416 nan 8.270 nan 0.000 0.463 34 I N 0.775 121.394 120.570 0.082 0.000 2.918 34 I HA 0.467 4.637 4.170 0.000 0.000 0.301 34 I C -1.272 174.877 176.117 0.055 0.000 1.312 34 I CA -0.350 60.997 61.300 0.080 0.000 1.007 34 I CB 2.995 41.048 38.000 0.088 0.000 1.281 34 I HN 0.862 nan 8.210 nan 0.000 0.440 35 T N 4.159 118.742 114.554 0.047 0.000 2.848 35 T HA 0.773 5.123 4.350 0.000 0.000 0.285 35 T C -0.166 174.555 174.700 0.034 0.000 0.995 35 T CA -0.446 61.675 62.100 0.035 0.000 0.970 35 T CB 1.758 70.642 68.868 0.026 0.000 0.976 35 T HN 0.831 nan 8.240 nan 0.000 0.441 36 T N -1.183 113.389 114.554 0.031 0.000 2.618 36 T HA 0.706 5.056 4.350 0.000 0.000 0.293 36 T C 0.282 174.997 174.700 0.024 0.000 1.093 36 T CA -0.600 61.518 62.100 0.030 0.000 1.061 36 T CB 0.846 69.736 68.868 0.037 0.000 1.498 36 T HN 0.642 nan 8.240 nan 0.000 0.494 37 T N -0.741 113.827 114.554 0.024 0.000 2.788 37 T HA 0.376 4.726 4.350 0.000 0.000 0.287 37 T C 1.618 176.329 174.700 0.018 0.000 1.007 37 T CA -0.040 62.072 62.100 0.019 0.000 1.005 37 T CB 0.363 69.242 68.868 0.019 0.000 1.012 37 T HN 0.542 nan 8.240 nan 0.000 0.530 38 V N 2.106 122.029 119.914 0.014 0.000 2.287 38 V HA -0.073 4.047 4.120 0.000 0.000 0.248 38 V C -0.437 175.665 176.094 0.013 0.000 1.053 38 V CA 1.700 64.007 62.300 0.012 0.000 1.027 38 V CB -1.956 29.872 31.823 0.009 0.000 0.646 38 V HN 0.741 nan 8.190 nan 0.000 0.447 39 P HA -0.144 nan 4.420 nan 0.000 0.213 39 P C 1.661 178.978 177.300 0.030 0.000 1.170 39 P CA 1.458 64.571 63.100 0.022 0.000 0.898 39 P CB -0.096 31.619 31.700 0.023 0.000 0.787 40 K N -0.580 119.844 120.400 0.039 0.000 2.152 40 K HA -0.104 4.216 4.320 0.000 0.000 0.206 40 K C 2.083 178.698 176.600 0.025 0.000 1.048 40 K CA 1.460 57.780 56.287 0.056 0.000 0.933 40 K CB -0.583 31.954 32.500 0.061 0.000 0.721 40 K HN 0.064 nan 8.250 nan 0.000 0.447 41 A N 1.637 124.467 122.820 0.017 0.000 1.929 41 A HA -0.149 4.171 4.320 0.000 0.000 0.216 41 A C 1.807 179.386 177.584 -0.009 0.000 1.176 41 A CA 1.274 53.315 52.037 0.007 0.000 0.628 41 A CB -0.137 18.870 19.000 0.013 0.000 0.816 41 A HN 0.161 nan 8.150 nan 0.000 0.444 42 K N -0.334 120.061 120.400 -0.008 0.000 2.103 42 K HA -0.105 4.215 4.320 0.000 0.000 0.204 42 K C 1.897 178.473 176.600 -0.041 0.000 1.052 42 K CA 1.431 57.708 56.287 -0.016 0.000 0.945 42 K CB -0.139 32.357 32.500 -0.006 0.000 0.722 42 K HN 0.576 nan 8.250 nan 0.000 0.443 43 E N 1.188 121.354 120.200 -0.058 0.000 2.110 43 E HA -0.146 4.204 4.350 0.000 0.000 0.193 43 E C 2.018 178.417 176.600 -0.334 0.000 0.988 43 E CA 0.646 56.954 56.400 -0.152 0.000 0.804 43 E CB 0.017 29.682 29.700 -0.058 0.000 0.745 43 E HN 0.201 nan 8.360 nan 0.000 0.458 44 L N 0.859 121.942 121.223 -0.234 0.000 2.005 44 L HA -0.204 4.136 4.340 0.000 0.000 0.207 44 L C 2.721 179.578 176.870 -0.022 0.000 1.072 44 L CA 1.388 56.131 54.840 -0.161 0.000 0.744 44 L CB -0.174 41.859 42.059 -0.044 0.000 0.895 44 L HN 0.052 nan 8.230 nan 0.000 0.433 45 R N -0.261 120.229 120.500 -0.017 0.000 2.117 45 R HA -0.183 4.157 4.340 0.000 0.000 0.243 45 R C 2.003 178.312 176.300 0.015 0.000 1.143 45 R CA 1.763 57.866 56.100 0.006 0.000 0.968 45 R CB -0.609 29.687 30.300 -0.006 0.000 0.863 45 R HN 0.491 nan 8.270 nan 0.000 0.444 46 G N -0.194 108.605 108.800 -0.003 0.000 2.403 46 G HA2 -0.265 3.696 3.960 0.000 0.000 0.216 46 G HA3 -0.265 3.696 3.960 0.000 0.000 0.216 46 G C 1.190 176.131 174.900 0.069 0.000 1.154 46 G CA 0.409 45.520 45.100 0.018 0.000 0.784 46 G HN 0.399 nan 8.290 nan 0.000 0.538 47 F N 1.469 121.338 119.950 -0.135 0.000 2.075 47 F HA -0.076 4.451 4.527 0.000 0.000 0.297 47 F C 2.635 178.469 175.800 0.056 0.000 1.113 47 F CA 1.415 59.363 58.000 -0.087 0.000 1.218 47 F CB -0.425 38.411 39.000 -0.273 0.000 0.984 47 F HN -0.001 nan 8.300 nan 0.000 0.472 48 V N 0.552 120.451 119.914 -0.025 0.000 2.295 48 V HA -0.296 3.824 4.120 0.000 0.000 0.246 48 V C 1.991 178.037 176.094 -0.080 0.000 1.049 48 V CA 2.295 64.528 62.300 -0.113 0.000 1.024 48 V CB -0.793 31.036 31.823 0.010 0.000 0.648 48 V HN 0.240 nan 8.190 nan 0.000 0.447 49 D N -0.983 119.435 120.400 0.030 0.000 2.182 49 D HA -0.205 4.435 4.640 0.000 0.000 0.201 49 D C 2.002 178.362 176.300 0.100 0.000 0.986 49 D CA 1.601 55.684 54.000 0.138 0.000 0.847 49 D CB -0.268 40.619 40.800 0.145 0.000 0.942 49 D HN 0.726 nan 8.370 nan 0.000 0.467 50 H N 0.060 119.097 119.070 -0.056 0.000 2.357 50 H HA 0.031 4.587 4.556 0.000 0.000 0.301 50 H C 1.904 177.161 175.328 -0.118 0.000 1.082 50 H CA 1.226 57.226 56.048 -0.080 0.000 1.342 50 H CB -0.295 29.401 29.762 -0.110 0.000 1.389 50 H HN 0.098 nan 8.280 nan 0.000 0.511 51 L N -0.093 120.896 121.223 -0.391 0.000 2.056 51 L HA -0.106 4.234 4.340 0.000 0.000 0.207 51 L C 2.480 179.140 176.870 -0.350 0.000 1.078 51 L CA 1.204 55.787 54.840 -0.429 0.000 0.749 51 L CB -0.366 41.473 42.059 -0.367 0.000 0.901 51 L HN 0.355 nan 8.230 nan 0.000 0.433 52 I N -0.942 119.442 120.570 -0.310 0.000 2.286 52 I HA -0.316 3.854 4.170 0.000 0.000 0.248 52 I C 2.714 178.595 176.117 -0.394 0.000 1.115 52 I CA 1.092 62.143 61.300 -0.414 0.000 1.392 52 I CB -0.661 36.948 38.000 -0.652 0.000 1.065 52 I HN 0.375 nan 8.210 nan 0.000 0.418 53 H N 1.875 120.756 119.070 -0.314 0.000 2.353 53 H HA -0.131 4.425 4.556 0.000 0.000 0.300 53 H C 2.254 177.436 175.328 -0.244 0.000 1.090 53 H CA 1.671 57.602 56.048 -0.194 0.000 1.327 53 H CB -0.065 29.650 29.762 -0.079 0.000 1.383 53 H HN 0.285 nan 8.280 nan 0.000 0.508 54 L N 0.072 121.224 121.223 -0.118 0.000 2.056 54 L HA -0.130 4.210 4.340 0.000 0.000 0.207 54 L C 3.025 179.680 176.870 -0.357 0.000 1.078 54 L CA 1.015 55.763 54.840 -0.153 0.000 0.749 54 L CB -0.624 41.322 42.059 -0.188 0.000 0.901 54 L HN 0.273 nan 8.230 nan 0.000 0.433 55 A N -0.281 122.174 122.820 -0.608 0.000 2.015 55 A HA -0.168 4.152 4.320 0.000 0.000 0.219 55 A C 2.306 179.489 177.584 -0.670 0.000 1.163 55 A CA 1.264 52.626 52.037 -1.125 0.000 0.646 55 A CB -0.233 18.142 19.000 -1.042 0.000 0.806 55 A HN 0.295 nan 8.150 nan 0.000 0.448 56 K N -0.769 119.361 120.400 -0.450 0.000 2.062 56 K HA -0.087 4.233 4.320 0.000 0.000 0.205 56 K C 2.246 178.696 176.600 -0.250 0.000 1.051 56 K CA 1.279 57.371 56.287 -0.325 0.000 0.941 56 K CB -0.129 32.171 32.500 -0.333 0.000 0.719 56 K HN 0.449 nan 8.250 nan 0.000 0.440 57 R N 1.015 121.369 120.500 -0.243 0.000 2.189 57 R HA -0.055 4.285 4.340 0.000 0.000 0.223 57 R C 0.458 176.721 176.300 -0.061 0.000 1.092 57 R CA 0.788 56.816 56.100 -0.121 0.000 0.989 57 R CB -0.385 29.889 30.300 -0.044 0.000 0.876 57 R HN 0.255 nan 8.270 nan 0.000 0.457 58 G N 2.953 111.687 108.800 -0.110 0.000 2.089 58 G HA2 -0.275 3.685 3.960 0.000 0.000 0.250 58 G HA3 -0.275 3.685 3.960 0.000 0.000 0.250 58 G C -0.763 174.225 174.900 0.146 0.000 0.772 58 G CA 1.018 46.143 45.100 0.041 0.000 1.141 58 G HN 0.705 nan 8.290 nan 0.000 0.356 59 D N 0.251 120.758 120.400 0.178 0.000 2.614 59 D HA 0.366 5.007 4.640 0.000 0.000 0.264 59 D C 1.797 178.142 176.300 0.075 0.000 1.092 59 D CA -0.564 53.499 54.000 0.106 0.000 1.071 59 D CB 0.234 41.084 40.800 0.083 0.000 1.443 59 D HN 0.257 nan 8.370 nan 0.000 0.528 60 L N -0.664 120.533 121.223 -0.043 0.000 2.021 60 L HA -0.242 4.098 4.340 0.000 0.000 0.215 60 L C 2.296 179.074 176.870 -0.154 0.000 1.074 60 L CA 1.323 56.064 54.840 -0.166 0.000 0.760 60 L CB -1.327 40.536 42.059 -0.326 0.000 0.889 60 L HN 0.378 nan 8.230 nan 0.000 0.433 61 H N 0.421 119.518 119.070 0.045 0.000 2.403 61 H HA 0.108 4.664 4.556 0.000 0.000 0.298 61 H C 2.491 177.864 175.328 0.074 0.000 1.059 61 H CA 1.292 57.369 56.048 0.048 0.000 1.363 61 H CB -0.081 29.708 29.762 0.044 0.000 1.410 61 H HN 0.457 nan 8.280 nan 0.000 0.528 62 A N 1.420 124.371 122.820 0.219 0.000 1.877 62 A HA -0.193 4.127 4.320 0.000 0.000 0.216 62 A C 2.468 180.226 177.584 0.290 0.000 1.186 62 A CA 1.613 53.781 52.037 0.218 0.000 0.620 62 A CB -0.555 18.565 19.000 0.201 0.000 0.822 62 A HN 0.293 nan 8.150 nan 0.000 0.443 63 R N -0.568 120.089 120.500 0.262 0.000 2.159 63 R HA -0.133 4.207 4.340 0.000 0.000 0.237 63 R C 2.376 178.659 176.300 -0.029 0.000 1.131 63 R CA 1.551 57.637 56.100 -0.023 0.000 0.982 63 R CB -0.227 29.835 30.300 -0.396 0.000 0.868 63 R HN 0.593 nan 8.270 nan 0.000 0.453 64 R N -0.066 120.453 120.500 0.033 0.000 2.062 64 R HA -0.061 4.279 4.340 0.000 0.000 0.229 64 R C 1.890 178.233 176.300 0.071 0.000 1.128 64 R CA 0.986 57.108 56.100 0.037 0.000 0.960 64 R CB -0.060 30.279 30.300 0.065 0.000 0.855 64 R HN 0.195 nan 8.270 nan 0.000 0.432 65 L N 0.776 122.064 121.223 0.108 0.000 2.141 65 L HA -0.097 4.243 4.340 0.000 0.000 0.209 65 L C 2.428 179.372 176.870 0.124 0.000 1.094 65 L CA 1.135 56.045 54.840 0.117 0.000 0.763 65 L CB -0.867 41.269 42.059 0.128 0.000 0.908 65 L HN 0.139 nan 8.230 nan 0.000 0.437 66 V N -0.140 119.854 119.914 0.133 0.000 2.427 66 V HA -0.245 3.875 4.120 0.000 0.000 0.248 66 V C 2.525 178.686 176.094 0.112 0.000 1.051 66 V CA 1.083 63.464 62.300 0.136 0.000 1.048 66 V CB -0.275 31.706 31.823 0.263 0.000 0.666 66 V HN 0.363 nan 8.190 nan 0.000 0.456 67 L N 0.289 121.556 121.223 0.073 0.000 2.093 67 L HA -0.149 4.191 4.340 0.000 0.000 0.208 67 L C 2.647 179.556 176.870 0.065 0.000 1.085 67 L CA 1.923 56.789 54.840 0.044 0.000 0.755 67 L CB -0.477 41.579 42.059 -0.006 0.000 0.904 67 L HN 0.285 nan 8.230 nan 0.000 0.435 68 R N -0.192 120.352 120.500 0.073 0.000 2.105 68 R HA -0.208 4.132 4.340 0.000 0.000 0.239 68 R C 1.638 178.003 176.300 0.109 0.000 1.135 68 R CA 2.227 58.374 56.100 0.079 0.000 0.967 68 R CB -0.002 30.346 30.300 0.080 0.000 0.861 68 R HN 0.404 nan 8.270 nan 0.000 0.442 69 D N -0.400 120.090 120.400 0.150 0.000 2.201 69 D HA 0.038 4.679 4.640 0.000 0.000 0.209 69 D C -0.000 176.448 176.300 0.248 0.000 0.961 69 D CA 0.718 54.855 54.000 0.230 0.000 0.861 69 D CB 0.320 41.303 40.800 0.304 0.000 0.997 69 D HN 0.112 nan 8.370 nan 0.000 0.486 70 L N 1.948 123.284 121.223 0.188 0.000 2.277 70 L HA 0.197 4.537 4.340 0.000 0.000 0.284 70 L C -0.179 176.753 176.870 0.103 0.000 1.028 70 L CA -0.440 54.500 54.840 0.167 0.000 0.835 70 L CB 1.053 43.197 42.059 0.143 0.000 1.215 70 L HN -0.172 nan 8.230 nan 0.000 0.425 71 Q N 2.950 122.803 119.800 0.089 0.000 2.380 71 Q HA 0.112 4.452 4.340 0.000 0.000 0.254 71 Q C -0.749 175.276 176.000 0.042 0.000 0.927 71 Q CA 0.276 56.112 55.803 0.055 0.000 0.950 71 Q CB -0.317 28.449 28.738 0.046 0.000 1.206 71 Q HN 0.439 nan 8.270 nan 0.000 0.414 72 D N -0.299 120.127 120.400 0.043 0.000 2.575 72 D HA 0.107 4.747 4.640 0.000 0.000 0.250 72 D C 0.894 177.204 176.300 0.017 0.000 1.279 72 D CA -0.406 53.611 54.000 0.029 0.000 0.925 72 D CB 1.745 42.566 40.800 0.035 0.000 1.261 72 D HN -0.144 nan 8.370 nan 0.000 0.567 73 V N 4.755 124.669 119.914 0.000 0.000 2.233 73 V HA -0.300 3.820 4.120 0.000 0.000 0.247 73 V C 2.147 178.231 176.094 -0.016 0.000 1.050 73 V CA 1.709 63.998 62.300 -0.019 0.000 1.010 73 V CB -0.438 31.370 31.823 -0.024 0.000 0.637 73 V HN 0.478 nan 8.190 nan 0.000 0.444 74 K N 0.503 120.899 120.400 -0.007 0.000 2.127 74 K HA -0.159 4.161 4.320 0.000 0.000 0.208 74 K C 1.924 178.528 176.600 0.008 0.000 1.047 74 K CA 1.555 57.840 56.287 -0.003 0.000 0.927 74 K CB -0.737 31.762 32.500 -0.002 0.000 0.716 74 K HN 0.374 nan 8.250 nan 0.000 0.450 75 L N -0.175 121.058 121.223 0.017 0.000 2.044 75 L HA -0.112 4.228 4.340 0.000 0.000 0.205 75 L C 2.153 179.060 176.870 0.061 0.000 1.075 75 L CA 0.747 55.606 54.840 0.033 0.000 0.747 75 L CB -0.460 41.621 42.059 0.037 0.000 0.903 75 L HN -0.035 nan 8.230 nan 0.000 0.435 76 V N 0.067 120.015 119.914 0.057 0.000 2.392 76 V HA -0.306 3.814 4.120 0.000 0.000 0.249 76 V C 2.661 178.815 176.094 0.101 0.000 1.059 76 V CA 1.828 64.184 62.300 0.094 0.000 1.051 76 V CB -0.714 31.103 31.823 -0.009 0.000 0.658 76 V HN 0.447 nan 8.190 nan 0.000 0.455 77 R N 0.516 121.025 120.500 0.015 0.000 2.070 77 R HA -0.214 4.126 4.340 0.000 0.000 0.232 77 R C 2.479 178.827 176.300 0.080 0.000 1.138 77 R CA 2.166 58.269 56.100 0.006 0.000 0.936 77 R CB -0.349 29.940 30.300 -0.018 0.000 0.839 77 R HN 0.502 nan 8.270 nan 0.000 0.429 78 K N 0.639 121.075 120.400 0.060 0.000 2.020 78 K HA -0.207 4.113 4.320 0.000 0.000 0.212 78 K C 2.184 178.827 176.600 0.071 0.000 1.050 78 K CA 1.823 58.140 56.287 0.051 0.000 0.929 78 K CB -0.334 32.185 32.500 0.031 0.000 0.714 78 K HN 0.289 nan 8.250 nan 0.000 0.443 79 L N 0.201 121.487 121.223 0.106 0.000 1.990 79 L HA -0.225 4.115 4.340 0.000 0.000 0.213 79 L C 2.372 179.265 176.870 0.039 0.000 1.072 79 L CA 1.655 56.535 54.840 0.065 0.000 0.755 79 L CB -0.323 41.782 42.059 0.077 0.000 0.889 79 L HN 0.216 nan 8.230 nan 0.000 0.432 80 F N 0.755 120.672 119.950 -0.055 0.000 2.075 80 F HA -0.237 4.290 4.527 0.000 0.000 0.297 80 F C 2.040 177.807 175.800 -0.055 0.000 1.113 80 F CA 1.913 59.879 58.000 -0.057 0.000 1.218 80 F CB -0.579 38.392 39.000 -0.048 0.000 0.984 80 F HN 0.340 nan 8.300 nan 0.000 0.472 81 D N -1.834 118.654 120.400 0.147 0.000 2.340 81 D HA 0.048 4.688 4.640 0.000 0.000 0.217 81 D C 1.385 177.689 176.300 0.007 0.000 1.081 81 D CA 0.195 54.229 54.000 0.056 0.000 0.842 81 D CB 0.151 40.978 40.800 0.046 0.000 0.934 81 D HN 0.430 nan 8.370 nan 0.000 0.511 82 E N 0.019 120.217 120.200 -0.004 0.000 3.249 82 E HA 0.024 4.374 4.350 0.000 0.000 0.184 82 E C 1.479 178.029 176.600 -0.082 0.000 1.163 82 E CA -0.202 56.176 56.400 -0.037 0.000 1.353 82 E CB 0.275 29.965 29.700 -0.018 0.000 1.466 82 E HN -0.074 nan 8.360 nan 0.000 0.502 83 I N 2.239 122.770 120.570 -0.065 0.000 2.202 83 I HA -0.134 4.036 4.170 0.000 0.000 0.242 83 I C 2.663 178.701 176.117 -0.132 0.000 1.091 83 I CA 1.537 62.788 61.300 -0.082 0.000 1.368 83 I CB -1.561 36.447 38.000 0.014 0.000 1.058 83 I HN 0.238 nan 8.210 nan 0.000 0.410 84 A N 1.792 124.535 122.820 -0.129 0.000 1.865 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 0.277 177.770 177.584 -0.150 0.000 1.191 84 A CA 1.901 53.836 52.037 -0.171 0.000 0.623 84 A CB -2.136 16.713 19.000 -0.252 0.000 0.826 84 A HN 0.281 nan 8.150 nan 0.000 0.444 85 P HA -0.185 nan 4.420 nan 0.000 0.216 85 P C 1.653 178.860 177.300 -0.155 0.000 1.150 85 P CA 1.613 64.643 63.100 -0.116 0.000 0.843 85 P CB -0.136 31.509 31.700 -0.091 0.000 0.787 86 R N -1.402 118.939 120.500 -0.265 0.000 2.152 86 R HA -0.124 4.216 4.340 0.000 0.000 0.232 86 R C 0.971 176.981 176.300 -0.483 0.000 1.117 86 R CA 1.302 57.147 56.100 -0.425 0.000 0.981 86 R CB -0.387 29.529 30.300 -0.639 0.000 0.870 86 R HN 0.275 nan 8.270 nan 0.000 0.451 87 Y N -1.195 119.082 120.300 -0.038 0.000 2.681 87 Y HA 0.222 4.772 4.550 0.000 0.000 0.267 87 Y C 1.528 177.448 175.900 0.033 0.000 1.166 87 Y CA -0.559 57.562 58.100 0.035 0.000 1.209 87 Y CB 0.415 38.897 38.460 0.035 0.000 1.161 87 Y HN -0.028 nan 8.280 nan 0.000 0.534 88 R N 1.285 121.820 120.500 0.059 0.000 2.189 88 R HA -0.139 4.201 4.340 0.000 0.000 0.223 88 R C 1.371 177.703 176.300 0.053 0.000 1.092 88 R CA 1.993 58.108 56.100 0.026 0.000 0.989 88 R CB 0.007 30.294 30.300 -0.021 0.000 0.876 88 R HN 0.466 nan 8.270 nan 0.000 0.457 89 D N -0.467 119.978 120.400 0.076 0.000 2.201 89 D HA -0.121 4.519 4.640 0.000 0.000 0.209 89 D C 0.596 176.953 176.300 0.094 0.000 0.961 89 D CA 0.203 54.243 54.000 0.067 0.000 0.861 89 D CB -0.255 40.576 40.800 0.051 0.000 0.997 89 D HN 0.049 nan 8.370 nan 0.000 0.486 90 R N 0.399 121.002 120.500 0.173 0.000 2.641 90 R HA 0.082 4.422 4.340 0.000 0.000 0.269 90 R C 0.165 176.531 176.300 0.110 0.000 1.074 90 R CA 0.072 56.253 56.100 0.135 0.000 1.133 90 R CB 0.555 30.979 30.300 0.206 0.000 1.029 90 R HN -0.039 nan 8.270 nan 0.000 0.488 91 Q N 1.749 121.520 119.800 -0.048 0.000 2.217 91 Q HA 0.274 4.614 4.340 0.000 0.000 0.340 91 Q C -0.498 175.364 176.000 -0.231 0.000 0.893 91 Q CA 0.058 55.828 55.803 -0.055 0.000 1.142 91 Q CB 1.633 30.359 28.738 -0.021 0.000 1.288 91 Q HN 0.949 nan 8.270 nan 0.000 0.426 92 G N -1.372 107.001 108.800 -0.712 0.000 2.347 92 G HA2 0.237 4.197 3.960 0.000 0.000 0.477 92 G HA3 0.237 4.197 3.960 0.000 0.000 0.477 92 G C 0.070 174.400 174.900 -0.949 0.000 1.349 92 G CA 0.115 44.703 45.100 -0.854 0.000 1.000 92 G HN 0.462 nan 8.290 nan 0.000 0.605 93 G N -1.214 107.222 108.800 -0.607 0.000 2.366 93 G HA2 -0.180 3.780 3.960 0.000 0.000 0.299 93 G HA3 -0.180 3.780 3.960 0.000 0.000 0.299 93 G C 0.718 175.371 174.900 -0.412 0.000 1.020 93 G CA 1.559 46.432 45.100 -0.379 0.000 1.026 93 G HN 1.527 nan 8.290 nan 0.000 0.512 94 Y N -0.183 119.947 120.300 -0.285 0.000 2.519 94 Y HA 0.201 4.751 4.550 0.000 0.000 0.287 94 Y C 2.095 177.776 175.900 -0.365 0.000 1.128 94 Y CA 0.924 58.688 58.100 -0.561 0.000 1.282 94 Y CB 0.260 38.225 38.460 -0.826 0.000 1.027 94 Y HN 0.520 nan 8.280 nan 0.000 0.551 95 T N -1.028 113.488 114.554 -0.063 0.000 2.807 95 T HA 0.547 4.897 4.350 0.000 0.000 0.279 95 T C -0.692 173.992 174.700 -0.027 0.000 0.993 95 T CA -0.989 61.096 62.100 -0.025 0.000 0.970 95 T CB 2.280 71.150 68.868 0.003 0.000 0.950 95 T HN 0.092 nan 8.240 nan 0.000 0.441 96 R N 2.198 122.694 120.500 -0.006 0.000 2.393 96 R HA 0.664 5.004 4.340 0.000 0.000 0.310 96 R C -1.338 174.965 176.300 0.005 0.000 0.968 96 R CA -0.725 55.372 56.100 -0.004 0.000 0.867 96 R CB 1.393 31.697 30.300 0.007 0.000 1.124 96 R HN 0.620 nan 8.270 nan 0.000 0.450 97 V N 6.468 126.382 119.914 0.000 0.000 2.378 97 V HA 0.377 4.497 4.120 0.000 0.000 0.288 97 V C -0.467 175.629 176.094 0.005 0.000 1.016 97 V CA -0.683 61.620 62.300 0.004 0.000 0.840 97 V CB 1.589 33.412 31.823 0.000 0.000 0.994 97 V HN 0.635 nan 8.190 nan 0.000 0.431 98 L N 5.550 126.778 121.223 0.009 0.000 2.316 98 L HA 0.509 4.849 4.340 0.000 0.000 0.280 98 L C 0.147 177.022 176.870 0.009 0.000 1.006 98 L CA -0.632 54.213 54.840 0.008 0.000 0.836 98 L CB 1.632 43.697 42.059 0.010 0.000 1.221 98 L HN 0.551 nan 8.230 nan 0.000 0.418 99 K N 4.496 124.899 120.400 0.006 0.000 2.412 99 K HA 0.391 4.711 4.320 0.000 0.000 0.281 99 K C -0.591 176.013 176.600 0.007 0.000 1.027 99 K CA -0.079 56.212 56.287 0.006 0.000 0.989 99 K CB 0.846 33.348 32.500 0.004 0.000 0.935 99 K HN 0.439 nan 8.250 nan 0.000 0.475 100 L N 1.195 122.422 121.223 0.007 0.000 2.365 100 L HA 0.344 4.684 4.340 0.000 0.000 0.267 100 L C 1.220 178.094 176.870 0.006 0.000 1.033 100 L CA -0.569 54.275 54.840 0.007 0.000 0.802 100 L CB 1.421 43.484 42.059 0.008 0.000 1.267 100 L HN 0.745 nan 8.230 nan 0.000 0.457 101 A N 0.041 122.864 122.820 0.005 0.000 2.072 101 A HA -0.002 4.318 4.320 0.000 0.000 0.216 101 A C 0.897 178.484 177.584 0.004 0.000 1.156 101 A CA 0.344 52.383 52.037 0.004 0.000 0.701 101 A CB -0.166 18.836 19.000 0.004 0.000 0.816 101 A HN 0.808 nan 8.150 nan 0.000 0.458 102 E N 0.064 120.267 120.200 0.005 0.000 2.371 102 E HA 0.360 4.711 4.350 0.000 0.000 0.257 102 E C -0.172 176.431 176.600 0.005 0.000 1.134 102 E CA -0.504 55.898 56.400 0.005 0.000 0.919 102 E CB 0.499 30.201 29.700 0.005 0.000 1.025 102 E HN 0.352 nan 8.360 nan 0.000 0.438 103 R N 0.918 121.421 120.500 0.005 0.000 2.912 103 R HA 0.329 4.669 4.340 0.000 0.000 0.262 103 R C -0.512 175.791 176.300 0.005 0.000 1.057 103 R CA -1.072 55.031 56.100 0.005 0.000 0.981 103 R CB 1.396 31.698 30.300 0.004 0.000 1.201 103 R HN 0.471 nan 8.270 nan 0.000 0.484 104 R N 1.938 122.442 120.500 0.006 0.000 2.351 104 R HA 0.037 4.377 4.340 0.000 0.000 0.318 104 R C -0.223 176.080 176.300 0.004 0.000 1.055 104 R CA -0.138 55.966 56.100 0.006 0.000 0.968 104 R CB 0.457 30.761 30.300 0.007 0.000 0.974 104 R HN 0.210 nan 8.270 nan 0.000 0.439 105 R N 3.611 124.114 120.500 0.004 0.000 2.605 105 R HA 0.086 4.426 4.340 0.000 0.000 0.271 105 R C 0.136 176.438 176.300 0.003 0.000 1.418 105 R CA 0.613 56.715 56.100 0.003 0.000 1.102 105 R CB 0.004 30.306 30.300 0.003 0.000 1.131 105 R HN 0.984 nan 8.270 nan 0.000 0.554 106 G N 2.289 111.091 108.800 0.002 0.000 4.166 106 G HA2 -0.191 3.769 3.960 0.000 0.000 0.115 106 G HA3 -0.191 3.769 3.960 0.000 0.000 0.115 106 G C 0.163 175.064 174.900 0.001 0.000 1.297 106 G CA 0.266 45.367 45.100 0.002 0.000 1.045 106 G HN 0.504 nan 8.290 nan 0.000 0.346 107 D N 0.099 120.500 120.400 0.001 0.000 2.398 107 D HA 0.397 5.037 4.640 0.000 0.000 0.210 107 D C 1.388 177.689 176.300 0.001 0.000 1.094 107 D CA 0.980 54.980 54.000 0.001 0.000 0.839 107 D CB 0.251 41.051 40.800 0.000 0.000 0.963 107 D HN 1.504 nan 8.370 nan 0.000 0.506 108 G N 0.113 108.915 108.800 0.002 0.000 2.324 108 G HA2 -0.014 3.946 3.960 0.000 0.000 0.292 108 G HA3 -0.014 3.946 3.960 0.000 0.000 0.292 108 G C 0.300 175.202 174.900 0.003 0.000 1.079 108 G CA -0.073 45.029 45.100 0.003 0.000 1.026 108 G HN 0.801 nan 8.290 nan 0.000 0.506 109 A N 1.138 123.961 122.820 0.004 0.000 2.354 109 A HA 0.784 5.104 4.320 0.000 0.000 0.269 109 A C -1.174 176.414 177.584 0.006 0.000 1.109 109 A CA -1.198 50.842 52.037 0.005 0.000 0.800 109 A CB 0.717 19.721 19.000 0.007 0.000 1.045 109 A HN 0.363 nan 8.150 nan 0.000 0.489 110 P HA 0.198 nan 4.420 nan 0.000 0.271 110 P C -0.666 176.639 177.300 0.009 0.000 1.233 110 P CA 0.364 63.468 63.100 0.007 0.000 0.764 110 P CB 0.438 32.141 31.700 0.006 0.000 0.825 111 L N 2.815 124.043 121.223 0.009 0.000 2.421 111 L HA 0.762 5.102 4.340 0.000 0.000 0.263 111 L C 0.696 177.573 176.870 0.011 0.000 1.122 111 L CA -0.802 54.044 54.840 0.011 0.000 0.804 111 L CB 0.968 43.034 42.059 0.011 0.000 1.150 111 L HN 0.391 nan 8.230 nan 0.000 0.457 112 A N 2.363 125.192 122.820 0.014 0.000 2.520 112 A HA 0.584 4.904 4.320 0.000 0.000 0.298 112 A C -1.303 176.292 177.584 0.018 0.000 1.051 112 A CA -0.485 51.560 52.037 0.014 0.000 0.690 112 A CB 1.770 20.777 19.000 0.012 0.000 1.281 112 A HN 0.676 nan 8.150 nan 0.000 0.402 113 L N 3.243 124.477 121.223 0.018 0.000 2.264 113 L HA 0.669 5.009 4.340 0.000 0.000 0.289 113 L C -1.213 175.672 176.870 0.025 0.000 1.044 113 L CA -0.596 54.258 54.840 0.023 0.000 0.807 113 L CB 1.184 43.256 42.059 0.021 0.000 1.192 113 L HN 0.510 nan 8.230 nan 0.000 0.425 114 V N 5.366 125.300 119.914 0.033 0.000 2.459 114 V HA 0.560 4.680 4.120 0.000 0.000 0.295 114 V C -0.227 175.894 176.094 0.044 0.000 1.029 114 V CA -0.497 61.824 62.300 0.034 0.000 0.874 114 V CB 1.585 33.430 31.823 0.037 0.000 0.985 114 V HN 0.902 nan 8.190 nan 0.000 0.438 115 E N 3.973 124.198 120.200 0.042 0.000 2.416 115 E HA 0.506 4.856 4.350 0.000 0.000 0.280 115 E C -1.941 174.690 176.600 0.053 0.000 1.055 115 E CA -1.096 55.336 56.400 0.053 0.000 0.825 115 E CB 2.037 31.769 29.700 0.054 0.000 1.312 115 E HN 0.313 nan 8.360 nan 0.000 0.452 116 L N 1.536 122.803 121.223 0.075 0.000 2.349 116 L HA 0.228 4.568 4.340 0.000 0.000 0.275 116 L C 0.121 177.059 176.870 0.113 0.000 1.115 116 L CA -0.243 54.654 54.840 0.095 0.000 0.820 116 L CB 1.457 43.614 42.059 0.163 0.000 1.135 116 L HN 0.513 nan 8.230 nan 0.000 0.445 117 V N 5.171 125.141 119.914 0.092 0.000 2.811 117 V HA 0.384 4.504 4.120 0.000 0.000 0.302 117 V C 0.062 176.284 176.094 0.215 0.000 1.063 117 V CA 0.329 62.693 62.300 0.107 0.000 1.088 117 V CB 1.042 32.893 31.823 0.047 0.000 0.982 117 V HN 0.992 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.288 120.200 0.146 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.477 56.400 0.129 0.000 0.976 118 E CB 0.000 29.779 29.700 0.132 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440