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_E 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 0.000 174.581 174.600 -0.032 0.000 1.055 14 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 14 S CB 0.000 63.205 63.200 0.008 0.000 0.593 15 S N 1.680 117.389 115.700 0.014 0.000 2.447 15 S HA -0.036 4.434 4.470 0.000 0.000 0.233 15 S C 1.447 175.998 174.600 -0.082 0.000 1.006 15 S CA 1.138 59.327 58.200 -0.019 0.000 0.957 15 S CB -0.989 62.217 63.200 0.011 0.000 0.773 15 S HN 0.621 nan 8.310 nan 0.000 0.507 16 H N 1.126 120.127 119.070 -0.114 0.000 2.470 16 H HA 0.202 4.759 4.556 0.000 0.000 0.289 16 H C 2.385 177.581 175.328 -0.220 0.000 1.033 16 H CA 0.946 56.917 56.048 -0.129 0.000 1.331 16 H CB 0.135 29.841 29.762 -0.093 0.000 1.414 16 H HN 0.459 nan 8.280 nan 0.000 0.545 17 R N 0.388 120.771 120.500 -0.196 0.000 2.062 17 R HA -0.083 4.257 4.340 0.000 0.000 0.231 17 R C 2.412 178.191 176.300 -0.868 0.000 1.136 17 R CA 0.814 56.593 56.100 -0.534 0.000 0.948 17 R CB -0.302 29.692 30.300 -0.510 0.000 0.845 17 R HN 0.125 nan 8.270 nan 0.000 0.430 18 L N 0.707 121.597 121.223 -0.555 0.000 2.079 18 L HA -0.188 4.152 4.340 0.000 0.000 0.210 18 L C 2.655 179.337 176.870 -0.314 0.000 1.081 18 L CA 1.633 56.222 54.840 -0.418 0.000 0.752 18 L CB -0.553 41.425 42.059 -0.136 0.000 0.896 18 L HN 0.234 nan 8.230 nan 0.000 0.433 19 A N -0.581 122.087 122.820 -0.253 0.000 1.902 19 A HA -0.197 4.123 4.320 0.000 0.000 0.217 19 A C 2.330 179.819 177.584 -0.159 0.000 1.181 19 A CA 1.601 53.529 52.037 -0.182 0.000 0.623 19 A CB -0.705 18.166 19.000 -0.216 0.000 0.818 19 A HN 0.371 nan 8.150 nan 0.000 0.443 20 L N -1.387 119.710 121.223 -0.209 0.000 2.005 20 L HA -0.190 4.150 4.340 0.000 0.000 0.207 20 L C 2.570 179.421 176.870 -0.032 0.000 1.072 20 L CA 1.904 56.674 54.840 -0.117 0.000 0.744 20 L CB -0.678 41.303 42.059 -0.130 0.000 0.895 20 L HN 0.621 nan 8.230 nan 0.000 0.433 21 Y N -0.306 119.830 120.300 -0.274 0.000 2.151 21 Y HA -0.373 4.177 4.550 0.000 0.000 0.284 21 Y C 2.957 178.642 175.900 -0.359 0.000 1.166 21 Y CA 1.230 59.047 58.100 -0.472 0.000 1.163 21 Y CB -0.332 37.463 38.460 -1.108 0.000 0.974 21 Y HN 0.277 nan 8.280 nan 0.000 0.511 22 R N 0.790 121.215 120.500 -0.124 0.000 2.073 22 R HA -0.175 4.165 4.340 0.000 0.000 0.234 22 R C 1.764 178.106 176.300 0.070 0.000 1.134 22 R CA 1.775 57.907 56.100 0.053 0.000 0.952 22 R CB -0.181 30.146 30.300 0.046 0.000 0.850 22 R HN 0.335 nan 8.270 nan 0.000 0.433 23 N N 0.704 119.422 118.700 0.029 0.000 2.188 23 N HA -0.150 4.591 4.740 0.000 0.000 0.184 23 N C 1.760 177.309 175.510 0.066 0.000 1.018 23 N CA 1.244 54.319 53.050 0.041 0.000 0.858 23 N CB -0.203 38.296 38.487 0.019 0.000 0.989 23 N HN 0.413 nan 8.380 nan 0.000 0.426 24 Q N 0.369 120.213 119.800 0.073 0.000 2.079 24 Q HA 0.073 4.413 4.340 0.000 0.000 0.200 24 Q C 2.088 178.152 176.000 0.107 0.000 0.974 24 Q CA 1.351 57.208 55.803 0.090 0.000 0.840 24 Q CB -0.122 28.673 28.738 0.095 0.000 0.898 24 Q HN 0.371 nan 8.270 nan 0.000 0.430 25 A N 1.550 124.451 122.820 0.135 0.000 1.933 25 A HA -0.215 4.105 4.320 0.000 0.000 0.218 25 A C 1.919 179.571 177.584 0.114 0.000 1.175 25 A CA 1.437 53.574 52.037 0.167 0.000 0.628 25 A CB -0.293 18.891 19.000 0.307 0.000 0.814 25 A HN 0.174 nan 8.150 nan 0.000 0.444 26 K N 0.060 120.520 120.400 0.100 0.000 2.032 26 K HA -0.121 4.199 4.320 0.000 0.000 0.209 26 K C 2.362 178.977 176.600 0.024 0.000 1.048 26 K CA 1.715 58.036 56.287 0.057 0.000 0.927 26 K CB -0.263 32.270 32.500 0.054 0.000 0.712 26 K HN 0.481 nan 8.250 nan 0.000 0.441 27 S N 1.653 117.395 115.700 0.071 0.000 2.368 27 S HA -0.120 4.350 4.470 0.000 0.000 0.225 27 S C 1.758 176.426 174.600 0.113 0.000 1.030 27 S CA 0.865 59.145 58.200 0.133 0.000 0.999 27 S CB -0.256 63.066 63.200 0.202 0.000 0.844 27 S HN 0.247 nan 8.310 nan 0.000 0.459 28 L N 1.562 122.842 121.223 0.096 0.000 2.046 28 L HA -0.010 4.330 4.340 0.000 0.000 0.208 28 L C 1.941 178.836 176.870 0.042 0.000 1.077 28 L CA 1.673 56.564 54.840 0.086 0.000 0.747 28 L CB -0.911 41.201 42.059 0.089 0.000 0.896 28 L HN 0.301 nan 8.230 nan 0.000 0.432 29 L N -0.441 120.790 121.223 0.015 0.000 2.141 29 L HA -0.148 4.192 4.340 0.000 0.000 0.209 29 L C 2.420 179.246 176.870 -0.073 0.000 1.094 29 L CA 1.515 56.347 54.840 -0.012 0.000 0.763 29 L CB -1.310 40.746 42.059 -0.005 0.000 0.908 29 L HN 0.322 nan 8.230 nan 0.000 0.437 30 T N -1.841 112.609 114.554 -0.175 0.000 2.781 30 T HA -0.064 4.286 4.350 0.000 0.000 0.252 30 T C 1.659 176.148 174.700 -0.352 0.000 1.039 30 T CA 0.774 62.671 62.100 -0.337 0.000 1.147 30 T CB -0.108 68.399 68.868 -0.602 0.000 0.865 30 T HN 0.343 nan 8.240 nan 0.000 0.423 31 H N 0.240 119.325 119.070 0.026 0.000 2.551 31 H HA 0.299 4.855 4.556 0.000 0.000 0.266 31 H C 2.052 177.396 175.328 0.028 0.000 0.964 31 H CA 0.685 56.748 56.048 0.024 0.000 1.180 31 H CB -0.124 29.652 29.762 0.024 0.000 1.408 31 H HN 0.582 nan 8.280 nan 0.000 0.563 32 G N 1.581 110.428 108.800 0.078 0.000 2.179 32 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 32 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 32 G C 0.366 175.320 174.900 0.089 0.000 0.977 32 G CA 0.427 45.571 45.100 0.073 0.000 0.641 32 G HN 0.635 nan 8.290 nan 0.000 0.533 33 R N -1.401 119.168 120.500 0.114 0.000 2.680 33 R HA 0.860 5.200 4.340 0.000 0.000 0.269 33 R C -1.492 174.869 176.300 0.101 0.000 1.026 33 R CA -1.233 54.923 56.100 0.093 0.000 0.889 33 R CB 1.412 31.757 30.300 0.074 0.000 1.241 33 R HN 0.212 nan 8.270 nan 0.000 0.463 34 I N 0.904 121.519 120.570 0.075 0.000 2.913 34 I HA 0.434 4.604 4.170 0.000 0.000 0.302 34 I C -0.953 175.192 176.117 0.047 0.000 1.246 34 I CA -0.489 60.852 61.300 0.068 0.000 1.010 34 I CB 2.905 40.952 38.000 0.077 0.000 1.259 34 I HN 0.827 nan 8.210 nan 0.000 0.434 35 T N 3.759 118.335 114.554 0.038 0.000 2.879 35 T HA 0.792 5.142 4.350 0.000 0.000 0.290 35 T C -0.132 174.586 174.700 0.029 0.000 0.993 35 T CA -0.469 61.648 62.100 0.029 0.000 0.975 35 T CB 1.966 70.846 68.868 0.020 0.000 0.981 35 T HN 0.813 nan 8.240 nan 0.000 0.439 36 T N -1.158 113.413 114.554 0.028 0.000 2.612 36 T HA 0.661 5.011 4.350 0.000 0.000 0.296 36 T C 0.156 174.871 174.700 0.025 0.000 1.148 36 T CA -0.902 61.216 62.100 0.030 0.000 1.077 36 T CB 0.542 69.434 68.868 0.039 0.000 1.591 36 T HN 0.600 nan 8.240 nan 0.000 0.479 37 T N -0.748 113.823 114.554 0.027 0.000 2.828 37 T HA 0.438 4.788 4.350 0.000 0.000 0.290 37 T C 1.509 176.223 174.700 0.023 0.000 1.019 37 T CA -0.416 61.698 62.100 0.023 0.000 1.031 37 T CB 0.598 69.480 68.868 0.025 0.000 1.001 37 T HN 0.420 nan 8.240 nan 0.000 0.531 38 V N 2.350 122.275 119.914 0.018 0.000 2.287 38 V HA -0.090 4.030 4.120 0.000 0.000 0.248 38 V C -0.482 175.622 176.094 0.018 0.000 1.053 38 V CA 1.815 64.125 62.300 0.015 0.000 1.027 38 V CB -1.697 30.133 31.823 0.012 0.000 0.646 38 V HN 0.772 nan 8.190 nan 0.000 0.447 39 P HA -0.135 nan 4.420 nan 0.000 0.214 39 P C 1.613 178.937 177.300 0.039 0.000 1.162 39 P CA 1.400 64.518 63.100 0.030 0.000 0.879 39 P CB -0.081 31.640 31.700 0.033 0.000 0.786 40 K N -0.443 119.987 120.400 0.050 0.000 2.152 40 K HA -0.092 4.228 4.320 0.000 0.000 0.206 40 K C 2.112 178.732 176.600 0.033 0.000 1.048 40 K CA 1.463 57.792 56.287 0.070 0.000 0.933 40 K CB -0.614 31.932 32.500 0.077 0.000 0.721 40 K HN 0.057 nan 8.250 nan 0.000 0.447 41 A N 1.705 124.538 122.820 0.022 0.000 1.930 41 A HA -0.166 4.154 4.320 0.000 0.000 0.217 41 A C 1.830 179.410 177.584 -0.007 0.000 1.175 41 A CA 1.356 53.400 52.037 0.010 0.000 0.627 41 A CB -0.178 18.831 19.000 0.015 0.000 0.815 41 A HN 0.173 nan 8.150 nan 0.000 0.443 42 K N -0.276 120.120 120.400 -0.005 0.000 2.057 42 K HA -0.121 4.199 4.320 0.000 0.000 0.206 42 K C 1.947 178.524 176.600 -0.038 0.000 1.050 42 K CA 1.547 57.827 56.287 -0.013 0.000 0.935 42 K CB -0.166 32.333 32.500 -0.001 0.000 0.715 42 K HN 0.583 nan 8.250 nan 0.000 0.439 43 E N 0.960 121.125 120.200 -0.057 0.000 2.110 43 E HA -0.142 4.208 4.350 0.000 0.000 0.193 43 E C 2.004 178.388 176.600 -0.361 0.000 0.988 43 E CA 0.607 56.910 56.400 -0.162 0.000 0.804 43 E CB 0.042 29.693 29.700 -0.082 0.000 0.745 43 E HN 0.190 nan 8.360 nan 0.000 0.458 44 L N 0.919 121.982 121.223 -0.267 0.000 2.005 44 L HA -0.175 4.165 4.340 0.000 0.000 0.207 44 L C 2.635 179.488 176.870 -0.029 0.000 1.072 44 L CA 1.475 56.198 54.840 -0.195 0.000 0.744 44 L CB -0.309 41.713 42.059 -0.061 0.000 0.895 44 L HN 0.086 nan 8.230 nan 0.000 0.433 45 R N -0.312 120.179 120.500 -0.015 0.000 2.117 45 R HA -0.189 4.151 4.340 0.000 0.000 0.243 45 R C 2.073 178.392 176.300 0.032 0.000 1.143 45 R CA 1.812 57.922 56.100 0.017 0.000 0.968 45 R CB -0.491 29.810 30.300 0.002 0.000 0.863 45 R HN 0.504 nan 8.270 nan 0.000 0.444 46 G N -0.469 108.339 108.800 0.014 0.000 2.403 46 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 46 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 46 G C 1.204 176.168 174.900 0.107 0.000 1.154 46 G CA 0.365 45.489 45.100 0.041 0.000 0.784 46 G HN 0.388 nan 8.290 nan 0.000 0.538 47 F N 1.202 121.111 119.950 -0.068 0.000 2.146 47 F HA -0.030 4.497 4.527 0.000 0.000 0.298 47 F C 2.640 178.470 175.800 0.051 0.000 1.096 47 F CA 1.141 59.156 58.000 0.024 0.000 1.275 47 F CB -0.195 38.716 39.000 -0.148 0.000 1.008 47 F HN -0.003 nan 8.300 nan 0.000 0.480 48 V N 0.397 120.351 119.914 0.066 0.000 2.307 48 V HA -0.289 3.831 4.120 0.000 0.000 0.245 48 V C 2.156 178.230 176.094 -0.035 0.000 1.045 48 V CA 2.272 64.561 62.300 -0.018 0.000 1.024 48 V CB -0.656 31.215 31.823 0.080 0.000 0.651 48 V HN 0.308 nan 8.190 nan 0.000 0.449 49 D N -0.719 119.728 120.400 0.078 0.000 2.182 49 D HA -0.222 4.418 4.640 0.000 0.000 0.201 49 D C 1.985 178.381 176.300 0.160 0.000 0.986 49 D CA 1.894 56.017 54.000 0.204 0.000 0.847 49 D CB -0.089 40.817 40.800 0.175 0.000 0.942 49 D HN 0.724 nan 8.370 nan 0.000 0.467 50 H N 0.806 119.858 119.070 -0.031 0.000 2.428 50 H HA 0.016 4.572 4.556 0.000 0.000 0.296 50 H C 2.124 177.420 175.328 -0.052 0.000 1.062 50 H CA 1.041 57.044 56.048 -0.076 0.000 1.350 50 H CB -0.547 29.122 29.762 -0.154 0.000 1.403 50 H HN 0.080 nan 8.280 nan 0.000 0.533 51 L N -0.222 120.617 121.223 -0.641 0.000 2.109 51 L HA -0.034 4.306 4.340 0.000 0.000 0.207 51 L C 2.436 179.116 176.870 -0.317 0.000 1.086 51 L CA 1.088 55.563 54.840 -0.608 0.000 0.760 51 L CB -0.316 41.412 42.059 -0.551 0.000 0.910 51 L HN 0.285 nan 8.230 nan 0.000 0.437 52 I N -0.436 119.983 120.570 -0.252 0.000 2.394 52 I HA -0.289 3.881 4.170 0.000 0.000 0.251 52 I C 2.728 178.657 176.117 -0.313 0.000 1.136 52 I CA 0.944 62.038 61.300 -0.343 0.000 1.425 52 I CB -0.598 37.081 38.000 -0.536 0.000 1.079 52 I HN 0.410 nan 8.210 nan 0.000 0.425 53 H N 1.988 120.945 119.070 -0.189 0.000 2.321 53 H HA -0.155 4.401 4.556 0.000 0.000 0.300 53 H C 2.149 177.407 175.328 -0.116 0.000 1.087 53 H CA 1.677 57.684 56.048 -0.067 0.000 1.319 53 H CB -0.385 29.414 29.762 0.061 0.000 1.379 53 H HN 0.313 nan 8.280 nan 0.000 0.501 54 L N 0.512 121.495 121.223 -0.400 0.000 2.141 54 L HA -0.065 4.275 4.340 0.000 0.000 0.209 54 L C 3.123 179.700 176.870 -0.489 0.000 1.094 54 L CA 0.884 55.467 54.840 -0.428 0.000 0.763 54 L CB -0.507 41.528 42.059 -0.040 0.000 0.908 54 L HN 0.379 nan 8.230 nan 0.000 0.437 55 A N -0.285 122.143 122.820 -0.653 0.000 1.969 55 A HA -0.168 4.152 4.320 0.000 0.000 0.218 55 A C 2.278 179.385 177.584 -0.794 0.000 1.169 55 A CA 1.250 52.557 52.037 -1.216 0.000 0.635 55 A CB -0.197 18.229 19.000 -0.957 0.000 0.810 55 A HN 0.282 nan 8.150 nan 0.000 0.445 56 K N -0.662 119.439 120.400 -0.498 0.000 2.103 56 K HA -0.103 4.217 4.320 0.000 0.000 0.204 56 K C 2.214 178.663 176.600 -0.252 0.000 1.052 56 K CA 1.326 57.423 56.287 -0.317 0.000 0.945 56 K CB -0.130 32.240 32.500 -0.216 0.000 0.722 56 K HN 0.476 nan 8.250 nan 0.000 0.443 57 R N 1.345 121.660 120.500 -0.307 0.000 2.189 57 R HA -0.061 4.279 4.340 0.000 0.000 0.223 57 R C 0.797 177.038 176.300 -0.099 0.000 1.092 57 R CA 1.148 57.128 56.100 -0.201 0.000 0.989 57 R CB -0.676 29.456 30.300 -0.279 0.000 0.876 57 R HN 0.194 nan 8.270 nan 0.000 0.457 58 G N 2.657 111.372 108.800 -0.142 0.000 2.158 58 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 58 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 58 G C -0.736 174.296 174.900 0.221 0.000 0.811 58 G CA 0.957 46.118 45.100 0.102 0.000 1.178 58 G HN 0.776 nan 8.290 nan 0.000 0.389 59 D N -0.282 120.252 120.400 0.224 0.000 2.585 59 D HA 0.374 5.014 4.640 0.000 0.000 0.254 59 D C 1.862 178.229 176.300 0.111 0.000 1.067 59 D CA -0.543 53.544 54.000 0.144 0.000 1.090 59 D CB 0.374 41.246 40.800 0.119 0.000 1.408 59 D HN 0.226 nan 8.370 nan 0.000 0.554 60 L N -0.718 120.527 121.223 0.037 0.000 1.997 60 L HA -0.249 4.092 4.340 0.000 0.000 0.216 60 L C 2.399 179.202 176.870 -0.111 0.000 1.074 60 L CA 1.288 56.079 54.840 -0.081 0.000 0.763 60 L CB -1.387 40.583 42.059 -0.149 0.000 0.890 60 L HN 0.397 nan 8.230 nan 0.000 0.434 61 H N 0.440 119.530 119.070 0.032 0.000 2.395 61 H HA 0.042 4.599 4.556 0.000 0.000 0.299 61 H C 2.496 177.867 175.328 0.071 0.000 1.070 61 H CA 1.362 57.436 56.048 0.043 0.000 1.356 61 H CB 0.056 29.845 29.762 0.044 0.000 1.401 61 H HN 0.480 nan 8.280 nan 0.000 0.524 62 A N 1.382 124.335 122.820 0.222 0.000 1.877 62 A HA -0.197 4.124 4.320 0.000 0.000 0.216 62 A C 2.439 180.181 177.584 0.263 0.000 1.186 62 A CA 1.598 53.769 52.037 0.223 0.000 0.620 62 A CB -0.567 18.555 19.000 0.205 0.000 0.822 62 A HN 0.273 nan 8.150 nan 0.000 0.443 63 R N -0.521 120.100 120.500 0.202 0.000 2.152 63 R HA -0.133 4.207 4.340 0.000 0.000 0.232 63 R C 2.373 178.646 176.300 -0.046 0.000 1.117 63 R CA 1.524 57.581 56.100 -0.073 0.000 0.981 63 R CB -0.223 29.764 30.300 -0.522 0.000 0.870 63 R HN 0.619 nan 8.270 nan 0.000 0.451 64 R N -0.110 120.389 120.500 -0.002 0.000 2.057 64 R HA -0.078 4.263 4.340 0.000 0.000 0.229 64 R C 1.741 178.072 176.300 0.052 0.000 1.136 64 R CA 1.084 57.185 56.100 0.002 0.000 0.952 64 R CB -0.111 30.188 30.300 -0.001 0.000 0.848 64 R HN 0.180 nan 8.270 nan 0.000 0.430 65 L N 0.863 122.146 121.223 0.099 0.000 2.141 65 L HA -0.080 4.261 4.340 0.000 0.000 0.209 65 L C 2.427 179.368 176.870 0.119 0.000 1.094 65 L CA 1.056 55.968 54.840 0.120 0.000 0.763 65 L CB -0.879 41.272 42.059 0.154 0.000 0.908 65 L HN 0.146 nan 8.230 nan 0.000 0.437 66 V N -0.101 119.883 119.914 0.117 0.000 2.427 66 V HA -0.252 3.868 4.120 0.000 0.000 0.248 66 V C 2.523 178.666 176.094 0.081 0.000 1.051 66 V CA 1.264 63.620 62.300 0.093 0.000 1.048 66 V CB -0.226 31.701 31.823 0.173 0.000 0.666 66 V HN 0.346 nan 8.190 nan 0.000 0.456 67 L N -0.130 121.128 121.223 0.058 0.000 2.093 67 L HA -0.141 4.199 4.340 0.000 0.000 0.208 67 L C 2.693 179.595 176.870 0.053 0.000 1.085 67 L CA 1.592 56.453 54.840 0.036 0.000 0.755 67 L CB -0.278 41.777 42.059 -0.007 0.000 0.904 67 L HN 0.207 nan 8.230 nan 0.000 0.435 68 R N -0.404 120.134 120.500 0.064 0.000 2.152 68 R HA -0.187 4.153 4.340 0.000 0.000 0.232 68 R C 1.487 177.848 176.300 0.102 0.000 1.117 68 R CA 1.993 58.136 56.100 0.071 0.000 0.981 68 R CB -0.017 30.327 30.300 0.073 0.000 0.870 68 R HN 0.424 nan 8.270 nan 0.000 0.451 69 D N -0.379 120.104 120.400 0.138 0.000 2.201 69 D HA 0.033 4.673 4.640 0.000 0.000 0.209 69 D C 0.050 176.482 176.300 0.219 0.000 0.961 69 D CA 0.610 54.739 54.000 0.215 0.000 0.861 69 D CB 0.361 41.336 40.800 0.290 0.000 0.997 69 D HN 0.075 nan 8.370 nan 0.000 0.486 70 L N 1.784 123.104 121.223 0.162 0.000 2.277 70 L HA 0.223 4.563 4.340 0.000 0.000 0.284 70 L C -0.477 176.443 176.870 0.084 0.000 1.028 70 L CA -0.467 54.458 54.840 0.141 0.000 0.835 70 L CB 0.864 42.997 42.059 0.122 0.000 1.215 70 L HN -0.153 nan 8.230 nan 0.000 0.425 71 Q N 3.346 123.187 119.800 0.069 0.000 2.903 71 Q HA 0.134 4.474 4.340 0.000 0.000 0.295 71 Q C -1.065 174.952 176.000 0.029 0.000 1.157 71 Q CA 0.277 56.104 55.803 0.040 0.000 0.930 71 Q CB -0.409 28.347 28.738 0.030 0.000 1.571 71 Q HN 0.481 nan 8.270 nan 0.000 0.440 72 D N -1.180 119.237 120.400 0.029 0.000 2.764 72 D HA 0.123 4.763 4.640 0.000 0.000 0.227 72 D C 0.820 177.124 176.300 0.006 0.000 1.347 72 D CA -0.397 53.613 54.000 0.017 0.000 0.953 72 D CB 1.502 42.316 40.800 0.023 0.000 1.476 72 D HN -0.094 nan 8.370 nan 0.000 0.585 73 V N 4.139 124.048 119.914 -0.008 0.000 2.237 73 V HA -0.227 3.893 4.120 0.000 0.000 0.245 73 V C 2.107 178.188 176.094 -0.022 0.000 1.046 73 V CA 1.558 63.844 62.300 -0.024 0.000 1.007 73 V CB -0.731 31.073 31.823 -0.030 0.000 0.638 73 V HN 0.456 nan 8.190 nan 0.000 0.445 74 K N 0.815 121.206 120.400 -0.015 0.000 2.127 74 K HA -0.137 4.183 4.320 0.000 0.000 0.208 74 K C 2.022 178.618 176.600 -0.007 0.000 1.047 74 K CA 1.588 57.867 56.287 -0.014 0.000 0.927 74 K CB -0.687 31.805 32.500 -0.013 0.000 0.716 74 K HN 0.357 nan 8.250 nan 0.000 0.450 75 L N 0.028 121.252 121.223 0.002 0.000 2.095 75 L HA -0.103 4.237 4.340 0.000 0.000 0.204 75 L C 2.117 179.010 176.870 0.039 0.000 1.080 75 L CA 0.706 55.554 54.840 0.013 0.000 0.759 75 L CB -0.251 41.819 42.059 0.018 0.000 0.914 75 L HN -0.004 nan 8.230 nan 0.000 0.439 76 V N -0.067 119.872 119.914 0.042 0.000 2.490 76 V HA -0.295 3.825 4.120 0.000 0.000 0.250 76 V C 2.607 178.760 176.094 0.099 0.000 1.061 76 V CA 1.714 64.066 62.300 0.087 0.000 1.064 76 V CB -0.714 31.111 31.823 0.003 0.000 0.670 76 V HN 0.451 nan 8.190 nan 0.000 0.461 77 R N 0.551 121.059 120.500 0.013 0.000 2.062 77 R HA -0.209 4.131 4.340 0.000 0.000 0.231 77 R C 2.458 178.793 176.300 0.058 0.000 1.136 77 R CA 2.106 58.207 56.100 0.002 0.000 0.948 77 R CB -0.297 29.987 30.300 -0.027 0.000 0.845 77 R HN 0.489 nan 8.270 nan 0.000 0.430 78 K N 0.595 121.015 120.400 0.033 0.000 2.044 78 K HA -0.184 4.136 4.320 0.000 0.000 0.210 78 K C 2.172 178.782 176.600 0.016 0.000 1.049 78 K CA 1.714 58.008 56.287 0.011 0.000 0.927 78 K CB -0.233 32.261 32.500 -0.011 0.000 0.713 78 K HN 0.209 nan 8.250 nan 0.000 0.443 79 L N -0.020 121.234 121.223 0.051 0.000 1.971 79 L HA -0.245 4.096 4.340 0.000 0.000 0.215 79 L C 2.473 179.316 176.870 -0.045 0.000 1.072 79 L CA 1.742 56.580 54.840 -0.004 0.000 0.758 79 L CB -0.533 41.551 42.059 0.041 0.000 0.889 79 L HN 0.196 nan 8.230 nan 0.000 0.433 80 F N 0.202 120.094 119.950 -0.097 0.000 2.102 80 F HA -0.218 4.309 4.527 0.000 0.000 0.298 80 F C 2.222 177.968 175.800 -0.090 0.000 1.105 80 F CA 1.407 59.352 58.000 -0.092 0.000 1.239 80 F CB -0.466 38.489 39.000 -0.074 0.000 0.991 80 F HN 0.181 nan 8.300 nan 0.000 0.474 81 D N -1.235 119.233 120.400 0.114 0.000 2.339 81 D HA 0.001 4.641 4.640 0.000 0.000 0.217 81 D C 1.630 177.914 176.300 -0.028 0.000 1.050 81 D CA 0.473 54.490 54.000 0.030 0.000 0.856 81 D CB 0.316 41.132 40.800 0.026 0.000 0.922 81 D HN 0.449 nan 8.370 nan 0.000 0.518 82 E N -0.334 119.833 120.200 -0.056 0.000 3.100 82 E HA 0.033 4.383 4.350 0.000 0.000 0.191 82 E C 1.723 178.215 176.600 -0.180 0.000 1.097 82 E CA -0.194 56.148 56.400 -0.097 0.000 1.339 82 E CB 0.288 29.945 29.700 -0.073 0.000 1.330 82 E HN -0.179 nan 8.360 nan 0.000 0.511 83 I N 1.990 122.438 120.570 -0.204 0.000 2.202 83 I HA -0.088 4.082 4.170 0.000 0.000 0.242 83 I C 2.594 178.434 176.117 -0.461 0.000 1.091 83 I CA 1.480 62.575 61.300 -0.341 0.000 1.368 83 I CB -1.548 36.309 38.000 -0.239 0.000 1.058 83 I HN 0.245 nan 8.210 nan 0.000 0.410 84 A N 1.983 124.603 122.820 -0.332 0.000 1.865 84 A HA -0.129 4.191 4.320 0.000 0.000 0.217 84 A C 0.310 177.742 177.584 -0.253 0.000 1.191 84 A CA 1.809 53.653 52.037 -0.321 0.000 0.623 84 A CB -2.071 16.722 19.000 -0.345 0.000 0.826 84 A HN 0.286 nan 8.150 nan 0.000 0.444 85 P HA -0.179 nan 4.420 nan 0.000 0.216 85 P C 1.656 178.863 177.300 -0.154 0.000 1.153 85 P CA 1.448 64.464 63.100 -0.140 0.000 0.858 85 P CB -0.142 31.492 31.700 -0.110 0.000 0.789 86 R N -1.463 118.868 120.500 -0.282 0.000 2.152 86 R HA -0.108 4.232 4.340 0.000 0.000 0.232 86 R C 0.958 177.154 176.300 -0.173 0.000 1.117 86 R CA 1.205 57.111 56.100 -0.324 0.000 0.981 86 R CB -0.278 29.678 30.300 -0.574 0.000 0.870 86 R HN 0.339 nan 8.270 nan 0.000 0.451 87 Y N -1.838 118.440 120.300 -0.036 0.000 2.720 87 Y HA 0.208 4.758 4.550 0.000 0.000 0.277 87 Y C 1.255 177.176 175.900 0.034 0.000 1.144 87 Y CA -0.784 57.334 58.100 0.030 0.000 1.221 87 Y CB 0.624 39.089 38.460 0.008 0.000 1.163 87 Y HN -0.159 nan 8.280 nan 0.000 0.537 88 R N 1.018 121.581 120.500 0.105 0.000 2.237 88 R HA -0.106 4.234 4.340 0.000 0.000 0.219 88 R C 0.795 177.148 176.300 0.088 0.000 1.080 88 R CA 1.641 57.778 56.100 0.061 0.000 0.995 88 R CB -0.147 30.160 30.300 0.011 0.000 0.875 88 R HN 0.555 nan 8.270 nan 0.000 0.462 89 D N -1.415 119.057 120.400 0.121 0.000 2.259 89 D HA -0.018 4.623 4.640 0.000 0.000 0.216 89 D C 0.525 176.888 176.300 0.105 0.000 0.961 89 D CA 0.167 54.225 54.000 0.097 0.000 0.878 89 D CB -0.134 40.717 40.800 0.086 0.000 1.009 89 D HN -0.100 nan 8.370 nan 0.000 0.490 90 R N 0.575 121.173 120.500 0.162 0.000 2.594 90 R HA 0.153 4.493 4.340 0.000 0.000 0.272 90 R C -0.008 176.370 176.300 0.131 0.000 1.074 90 R CA 0.065 56.227 56.100 0.103 0.000 1.105 90 R CB 0.454 30.813 30.300 0.099 0.000 1.008 90 R HN 0.081 nan 8.270 nan 0.000 0.472 91 Q N 2.026 121.805 119.800 -0.034 0.000 2.318 91 Q HA 0.290 4.631 4.340 0.000 0.000 0.371 91 Q C -1.070 174.792 176.000 -0.231 0.000 0.896 91 Q CA 0.084 55.875 55.803 -0.020 0.000 1.134 91 Q CB 0.831 29.569 28.738 0.001 0.000 1.329 91 Q HN 0.935 nan 8.270 nan 0.000 0.413 92 G N -1.289 107.057 108.800 -0.756 0.000 2.353 92 G HA2 0.215 4.175 3.960 0.000 0.000 0.424 92 G HA3 0.215 4.175 3.960 0.000 0.000 0.424 92 G C 0.131 174.418 174.900 -1.021 0.000 1.320 92 G CA -0.191 44.339 45.100 -0.951 0.000 0.995 92 G HN 0.705 nan 8.290 nan 0.000 0.580 93 G N -1.203 107.205 108.800 -0.653 0.000 2.395 93 G HA2 -0.190 3.770 3.960 0.000 0.000 0.300 93 G HA3 -0.190 3.770 3.960 0.000 0.000 0.300 93 G C 0.757 175.396 174.900 -0.435 0.000 0.998 93 G CA 1.610 46.467 45.100 -0.404 0.000 1.046 93 G HN 1.526 nan 8.290 nan 0.000 0.513 94 Y N -0.837 119.317 120.300 -0.243 0.000 2.516 94 Y HA 0.252 4.802 4.550 0.000 0.000 0.291 94 Y C 2.034 177.769 175.900 -0.275 0.000 1.131 94 Y CA 1.003 58.826 58.100 -0.462 0.000 1.281 94 Y CB 0.398 38.575 38.460 -0.470 0.000 1.013 94 Y HN 0.378 nan 8.280 nan 0.000 0.554 95 T N 1.023 115.571 114.554 -0.009 0.000 2.829 95 T HA 0.448 4.798 4.350 0.000 0.000 0.280 95 T C -0.883 173.806 174.700 -0.017 0.000 0.999 95 T CA -0.969 61.139 62.100 0.014 0.000 0.983 95 T CB 1.016 69.918 68.868 0.055 0.000 0.968 95 T HN 0.240 nan 8.240 nan 0.000 0.446 96 R N 3.647 124.144 120.500 -0.004 0.000 2.407 96 R HA 0.709 5.049 4.340 0.000 0.000 0.303 96 R C -1.641 174.661 176.300 0.003 0.000 0.981 96 R CA -0.588 55.507 56.100 -0.009 0.000 0.905 96 R CB 1.145 31.441 30.300 -0.006 0.000 1.099 96 R HN 0.453 nan 8.270 nan 0.000 0.459 97 V N 6.539 126.451 119.914 -0.003 0.000 2.378 97 V HA 0.366 4.486 4.120 0.000 0.000 0.288 97 V C -0.339 175.756 176.094 0.002 0.000 1.016 97 V CA -0.689 61.613 62.300 0.002 0.000 0.840 97 V CB 1.486 33.308 31.823 -0.001 0.000 0.994 97 V HN 0.691 nan 8.190 nan 0.000 0.431 98 L N 5.114 126.341 121.223 0.006 0.000 2.342 98 L HA 0.507 4.847 4.340 0.000 0.000 0.276 98 L C 0.193 177.067 176.870 0.006 0.000 0.997 98 L CA -0.539 54.304 54.840 0.005 0.000 0.838 98 L CB 1.725 43.788 42.059 0.007 0.000 1.224 98 L HN 0.592 nan 8.230 nan 0.000 0.416 99 K N 3.883 124.286 120.400 0.004 0.000 2.401 99 K HA 0.376 4.696 4.320 0.000 0.000 0.278 99 K C -0.777 175.826 176.600 0.005 0.000 1.018 99 K CA -0.274 56.016 56.287 0.005 0.000 0.981 99 K CB 0.726 33.228 32.500 0.004 0.000 0.933 99 K HN 0.493 nan 8.250 nan 0.000 0.477 100 L N 3.046 124.273 121.223 0.007 0.000 2.387 100 L HA 0.312 4.652 4.340 0.000 0.000 0.266 100 L C 1.147 178.020 176.870 0.005 0.000 1.059 100 L CA -0.417 54.427 54.840 0.006 0.000 0.801 100 L CB 1.612 43.675 42.059 0.007 0.000 1.223 100 L HN 0.859 nan 8.230 nan 0.000 0.456 101 A N 0.506 123.329 122.820 0.005 0.000 1.930 101 A HA -0.023 4.297 4.320 0.000 0.000 0.215 101 A C 0.966 178.552 177.584 0.004 0.000 1.176 101 A CA 0.604 52.643 52.037 0.004 0.000 0.632 101 A CB -0.192 18.810 19.000 0.003 0.000 0.819 101 A HN 0.769 nan 8.150 nan 0.000 0.445 102 E N 0.304 120.507 120.200 0.004 0.000 2.349 102 E HA 0.354 4.704 4.350 0.000 0.000 0.265 102 E C -0.284 176.319 176.600 0.005 0.000 1.064 102 E CA -0.559 55.843 56.400 0.004 0.000 0.886 102 E CB 0.529 30.231 29.700 0.004 0.000 1.036 102 E HN 0.589 nan 8.360 nan 0.000 0.413 103 R N 1.493 121.996 120.500 0.005 0.000 2.950 103 R HA 0.527 4.867 4.340 0.000 0.000 0.253 103 R C -0.713 175.591 176.300 0.006 0.000 1.168 103 R CA -1.113 54.990 56.100 0.006 0.000 1.014 103 R CB 0.610 30.913 30.300 0.005 0.000 1.228 103 R HN 0.373 nan 8.270 nan 0.000 0.487 104 R N 0.643 121.147 120.500 0.006 0.000 2.316 104 R HA 0.212 4.552 4.340 0.000 0.000 0.314 104 R C 0.642 176.945 176.300 0.005 0.000 1.069 104 R CA -0.651 55.453 56.100 0.006 0.000 0.959 104 R CB 0.866 31.170 30.300 0.007 0.000 0.987 104 R HN 0.661 nan 8.270 nan 0.000 0.446 105 R N 2.648 123.151 120.500 0.004 0.000 2.200 105 R HA -0.149 4.191 4.340 0.000 0.000 0.234 105 R C 1.683 177.985 176.300 0.003 0.000 1.127 105 R CA 1.635 57.737 56.100 0.003 0.000 0.989 105 R CB -0.400 29.902 30.300 0.003 0.000 0.869 105 R HN 0.954 nan 8.270 nan 0.000 0.459 106 G N 1.008 109.811 108.800 0.004 0.000 2.736 106 G HA2 -0.294 3.666 3.960 0.000 0.000 0.214 106 G HA3 -0.294 3.666 3.960 0.000 0.000 0.214 106 G C 0.746 175.648 174.900 0.004 0.000 1.327 106 G CA 1.136 46.238 45.100 0.004 0.000 0.818 106 G HN 0.572 nan 8.290 nan 0.000 0.611 107 D N -0.628 119.775 120.400 0.004 0.000 2.349 107 D HA 0.262 4.902 4.640 0.000 0.000 0.214 107 D C 1.317 177.619 176.300 0.004 0.000 1.063 107 D CA 0.451 54.453 54.000 0.004 0.000 0.847 107 D CB -0.466 40.337 40.800 0.005 0.000 0.933 107 D HN 0.841 nan 8.370 nan 0.000 0.513 108 G N 0.175 108.978 108.800 0.005 0.000 2.422 108 G HA2 0.115 4.075 3.960 0.000 0.000 0.290 108 G HA3 0.115 4.075 3.960 0.000 0.000 0.290 108 G C 0.016 174.919 174.900 0.006 0.000 1.059 108 G CA -0.082 45.020 45.100 0.005 0.000 1.242 108 G HN 0.787 nan 8.290 nan 0.000 0.520 109 A N 2.476 125.300 122.820 0.007 0.000 2.318 109 A HA 0.930 5.251 4.320 0.000 0.000 0.324 109 A C -1.709 175.880 177.584 0.008 0.000 1.170 109 A CA -1.712 50.330 52.037 0.008 0.000 0.810 109 A CB 1.781 20.787 19.000 0.010 0.000 1.198 109 A HN 0.375 nan 8.150 nan 0.000 0.484 110 P HA 0.166 nan 4.420 nan 0.000 0.265 110 P C -0.585 176.721 177.300 0.010 0.000 1.222 110 P CA 0.480 63.585 63.100 0.008 0.000 0.767 110 P CB 0.409 32.114 31.700 0.007 0.000 0.801 111 L N 3.008 124.237 121.223 0.010 0.000 2.439 111 L HA 0.732 5.072 4.340 0.000 0.000 0.259 111 L C 0.739 177.616 176.870 0.011 0.000 1.129 111 L CA -0.752 54.095 54.840 0.012 0.000 0.803 111 L CB 1.032 43.098 42.059 0.011 0.000 1.161 111 L HN 0.392 nan 8.230 nan 0.000 0.462 112 A N 2.230 125.058 122.820 0.014 0.000 2.520 112 A HA 0.561 4.882 4.320 0.000 0.000 0.298 112 A C -1.458 176.136 177.584 0.017 0.000 1.051 112 A CA -0.461 51.584 52.037 0.014 0.000 0.690 112 A CB 1.823 20.831 19.000 0.013 0.000 1.281 112 A HN 0.529 nan 8.150 nan 0.000 0.402 113 L N 3.470 124.703 121.223 0.017 0.000 2.275 113 L HA 0.704 5.044 4.340 0.000 0.000 0.288 113 L C -1.192 175.692 176.870 0.024 0.000 1.046 113 L CA -0.201 54.652 54.840 0.021 0.000 0.805 113 L CB 1.013 43.084 42.059 0.020 0.000 1.193 113 L HN 0.473 nan 8.230 nan 0.000 0.426 114 V N 5.438 125.371 119.914 0.031 0.000 2.513 114 V HA 0.594 4.714 4.120 0.000 0.000 0.299 114 V C -0.328 175.793 176.094 0.046 0.000 1.035 114 V CA -0.473 61.847 62.300 0.035 0.000 0.889 114 V CB 1.920 33.765 31.823 0.037 0.000 0.988 114 V HN 0.950 nan 8.190 nan 0.000 0.440 115 E N 3.912 124.139 120.200 0.045 0.000 2.437 115 E HA 0.644 4.994 4.350 0.000 0.000 0.280 115 E C -1.638 174.999 176.600 0.062 0.000 1.044 115 E CA -1.117 55.318 56.400 0.057 0.000 0.826 115 E CB 1.443 31.175 29.700 0.054 0.000 1.358 115 E HN 0.367 nan 8.360 nan 0.000 0.459 116 L N 1.525 122.799 121.223 0.086 0.000 2.331 116 L HA 0.370 4.711 4.340 0.000 0.000 0.278 116 L C 0.245 177.176 176.870 0.102 0.000 1.106 116 L CA -1.091 53.820 54.840 0.119 0.000 0.824 116 L CB 1.090 43.261 42.059 0.187 0.000 1.142 116 L HN 0.465 nan 8.230 nan 0.000 0.443 117 V N 4.447 124.388 119.914 0.045 0.000 2.843 117 V HA 0.289 4.409 4.120 0.000 0.000 0.305 117 V C 0.126 176.274 176.094 0.091 0.000 1.065 117 V CA 0.476 62.785 62.300 0.016 0.000 1.116 117 V CB 1.186 32.964 31.823 -0.074 0.000 0.968 117 V HN 1.025 nan 8.190 nan 0.000 0.487 118 E N 0.000 120.248 120.200 0.081 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.467 56.400 0.111 0.000 0.976 118 E CB 0.000 29.800 29.700 0.166 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440