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 2wtl_1_E DATA FIRST_RESID 2 DATA SEQUENCE QGDPDVLRLL NEQLTSELTA INQYFLHSKX QDNWGFTELA AHTRAESFDE DATA SEQUENCE XRHAEEITDR ILLLDGLPNY QRIGSLRIGQ TLREQFEADL AIEYDVLNRL DATA SEQUENCE KPGIVXCREK QDTTSAVLLE KIVADEEEHI DYLETQLELX DKLGEELYSA DATA SEQUENCE QCVSRPPTSA W 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.003 176.000 0.005 0.000 1.003 2 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 2 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 3 G N 1.637 110.440 108.800 0.005 0.000 3.110 3 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.506 3 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.506 3 G C -1.104 173.798 174.900 0.004 0.000 1.077 3 G CA -0.195 44.908 45.100 0.005 0.000 0.960 3 G HN 0.638 nan 8.290 nan 0.000 0.434 4 D N 3.752 124.154 120.400 0.004 0.000 2.348 4 D HA 0.291 4.931 4.640 -0.000 0.000 0.253 4 D C -0.567 175.734 176.300 0.003 0.000 1.161 4 D CA -1.658 52.344 54.000 0.003 0.000 0.876 4 D CB 1.380 42.181 40.800 0.003 0.000 1.160 4 D HN 0.120 nan 8.370 nan 0.000 0.459 5 P HA -0.125 nan 4.420 nan 0.000 0.217 5 P C 0.710 178.011 177.300 0.002 0.000 1.148 5 P CA 0.891 63.993 63.100 0.003 0.000 0.828 5 P CB 0.361 32.062 31.700 0.003 0.000 0.783 6 D N -1.098 119.303 120.400 0.002 0.000 2.149 6 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 6 D C 2.019 178.320 176.300 0.001 0.000 0.972 6 D CA 0.941 54.942 54.000 0.001 0.000 0.835 6 D CB -0.430 40.371 40.800 0.001 0.000 0.966 6 D HN 0.001 nan 8.370 nan 0.000 0.476 7 V N 1.360 121.275 119.914 0.001 0.000 2.307 7 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 7 V C 2.695 178.789 176.094 0.000 0.000 1.045 7 V CA 0.986 63.286 62.300 0.000 0.000 1.024 7 V CB -0.397 31.427 31.823 0.001 0.000 0.651 7 V HN 0.179 nan 8.190 nan 0.000 0.449 8 L N -0.334 120.891 121.223 0.002 0.000 2.083 8 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 8 L C 2.739 179.610 176.870 0.001 0.000 1.083 8 L CA 1.851 56.693 54.840 0.003 0.000 0.752 8 L CB -0.497 41.565 42.059 0.006 0.000 0.899 8 L HN 0.284 nan 8.230 nan 0.000 0.433 9 R N 0.058 120.558 120.500 -0.000 0.000 2.092 9 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 9 R C 2.296 178.593 176.300 -0.005 0.000 1.119 9 R CA 1.140 57.239 56.100 -0.002 0.000 0.970 9 R CB -0.137 30.163 30.300 -0.001 0.000 0.864 9 R HN 0.201 nan 8.270 nan 0.000 0.440 10 L N 0.964 122.184 121.223 -0.005 0.000 2.027 10 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 10 L C 1.912 178.775 176.870 -0.012 0.000 1.074 10 L CA 1.635 56.471 54.840 -0.007 0.000 0.745 10 L CB -0.418 41.637 42.059 -0.005 0.000 0.898 10 L HN 0.219 nan 8.230 nan 0.000 0.433 11 L N -0.258 120.959 121.223 -0.010 0.000 2.012 11 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 11 L C 2.407 179.266 176.870 -0.020 0.000 1.073 11 L CA 1.446 56.278 54.840 -0.013 0.000 0.748 11 L CB -0.816 41.240 42.059 -0.005 0.000 0.891 11 L HN 0.405 nan 8.230 nan 0.000 0.431 12 N N -0.071 118.619 118.700 -0.016 0.000 2.223 12 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 12 N C 1.728 177.216 175.510 -0.037 0.000 1.016 12 N CA 1.144 54.179 53.050 -0.025 0.000 0.863 12 N CB 0.018 38.498 38.487 -0.012 0.000 0.983 12 N HN 0.441 nan 8.380 nan 0.000 0.429 13 E N 0.183 120.367 120.200 -0.028 0.000 2.107 13 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 13 E C 1.750 178.328 176.600 -0.036 0.000 0.982 13 E CA 0.663 57.046 56.400 -0.029 0.000 0.809 13 E CB 0.037 29.727 29.700 -0.017 0.000 0.756 13 E HN 0.181 nan 8.360 nan 0.000 0.459 14 Q N 1.026 120.805 119.800 -0.035 0.000 2.119 14 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 14 Q C 2.034 178.000 176.000 -0.057 0.000 0.972 14 Q CA 0.906 56.686 55.803 -0.039 0.000 0.847 14 Q CB -0.261 28.455 28.738 -0.037 0.000 0.903 14 Q HN 0.231 nan 8.270 nan 0.000 0.433 15 L N -0.064 121.116 121.223 -0.070 0.000 2.042 15 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 15 L C 1.986 178.766 176.870 -0.150 0.000 1.076 15 L CA 2.372 57.142 54.840 -0.116 0.000 0.749 15 L CB -1.136 40.841 42.059 -0.137 0.000 0.893 15 L HN 0.219 nan 8.230 nan 0.000 0.432 16 T N -1.482 113.000 114.554 -0.119 0.000 2.788 16 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 16 T C 2.092 176.732 174.700 -0.100 0.000 1.044 16 T CA 1.555 63.587 62.100 -0.114 0.000 1.139 16 T CB -0.300 68.522 68.868 -0.076 0.000 0.867 16 T HN 0.468 nan 8.240 nan 0.000 0.454 17 S N 0.216 115.869 115.700 -0.078 0.000 2.383 17 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 17 S C 2.051 176.598 174.600 -0.089 0.000 1.026 17 S CA 0.872 59.031 58.200 -0.067 0.000 0.981 17 S CB -0.206 62.972 63.200 -0.037 0.000 0.818 17 S HN 0.379 nan 8.310 nan 0.000 0.472 18 E N 1.319 121.467 120.200 -0.087 0.000 2.047 18 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 18 E C 2.151 178.669 176.600 -0.136 0.000 0.987 18 E CA 0.907 57.257 56.400 -0.084 0.000 0.799 18 E CB -0.552 29.118 29.700 -0.050 0.000 0.752 18 E HN 0.522 nan 8.360 nan 0.000 0.449 19 L N 0.853 121.980 121.223 -0.161 0.000 2.131 19 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 19 L C 2.494 179.268 176.870 -0.160 0.000 1.092 19 L CA 1.247 55.984 54.840 -0.172 0.000 0.759 19 L CB -0.716 41.221 42.059 -0.203 0.000 0.903 19 L HN 0.115 nan 8.230 nan 0.000 0.435 20 T N 0.029 114.491 114.554 -0.154 0.000 2.737 20 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 20 T C 2.078 176.631 174.700 -0.244 0.000 1.038 20 T CA 1.348 63.354 62.100 -0.156 0.000 1.144 20 T CB -0.225 68.572 68.868 -0.119 0.000 0.866 20 T HN 0.438 nan 8.240 nan 0.000 0.434 21 A N 1.067 123.694 122.820 -0.322 0.000 1.902 21 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 21 A C 2.287 179.453 177.584 -0.698 0.000 1.181 21 A CA 1.229 52.858 52.037 -0.679 0.000 0.623 21 A CB -0.841 17.808 19.000 -0.585 0.000 0.818 21 A HN 0.521 nan 8.150 nan 0.000 0.443 22 I N -0.053 120.315 120.570 -0.337 0.000 2.127 22 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 22 I C 2.258 178.294 176.117 -0.136 0.000 1.075 22 I CA 1.554 62.734 61.300 -0.199 0.000 1.334 22 I CB -0.509 37.387 38.000 -0.172 0.000 1.040 22 I HN 0.289 nan 8.210 nan 0.000 0.405 23 N N 0.462 119.076 118.700 -0.144 0.000 2.084 23 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 23 N C 1.756 177.224 175.510 -0.069 0.000 1.030 23 N CA 1.234 54.240 53.050 -0.074 0.000 0.849 23 N CB -0.426 38.010 38.487 -0.084 0.000 1.012 23 N HN 0.421 nan 8.380 nan 0.000 0.423 24 Q N -0.631 119.063 119.800 -0.177 0.000 2.020 24 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 24 Q C 1.424 177.336 176.000 -0.147 0.000 0.982 24 Q CA 1.345 57.000 55.803 -0.246 0.000 0.838 24 Q CB -0.137 28.453 28.738 -0.246 0.000 0.899 24 Q HN 0.345 nan 8.270 nan 0.000 0.423 25 Y N -0.339 119.935 120.300 -0.044 0.000 2.145 25 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 25 Y C 2.077 178.012 175.900 0.058 0.000 1.145 25 Y CA 0.821 58.958 58.100 0.062 0.000 1.148 25 Y CB -1.207 37.306 38.460 0.088 0.000 0.981 25 Y HN 0.247 nan 8.280 nan 0.000 0.507 26 F N 0.121 120.106 119.950 0.059 0.000 2.069 26 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 26 F C 2.304 178.100 175.800 -0.006 0.000 1.113 26 F CA 1.253 59.244 58.000 -0.014 0.000 1.214 26 F CB -0.754 38.183 39.000 -0.106 0.000 0.978 26 F HN 0.038 nan 8.300 nan 0.000 0.474 27 L N 0.327 121.539 121.223 -0.018 0.000 2.012 27 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 27 L C 2.423 179.219 176.870 -0.122 0.000 1.073 27 L CA 2.226 56.995 54.840 -0.119 0.000 0.748 27 L CB -1.301 40.717 42.059 -0.069 0.000 0.891 27 L HN 0.289 nan 8.230 nan 0.000 0.431 28 H N -1.278 117.752 119.070 -0.067 0.000 2.353 28 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 28 H C 2.431 177.663 175.328 -0.161 0.000 1.103 28 H CA 1.460 57.453 56.048 -0.092 0.000 1.293 28 H CB -0.076 29.704 29.762 0.031 0.000 1.372 28 H HN 0.598 nan 8.280 nan 0.000 0.501 29 S N 0.791 116.485 115.700 -0.010 0.000 2.382 29 S HA -0.088 4.381 4.470 -0.000 0.000 0.228 29 S C 1.155 175.632 174.600 -0.205 0.000 1.027 29 S CA 0.460 58.612 58.200 -0.080 0.000 0.991 29 S CB 0.103 63.268 63.200 -0.059 0.000 0.823 29 S HN 0.092 nan 8.310 nan 0.000 0.469 33 D N 1.471 121.794 120.400 -0.128 0.000 2.092 33 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 33 D C 1.475 177.623 176.300 -0.254 0.000 0.994 33 D CA 1.679 55.587 54.000 -0.153 0.000 0.828 33 D CB -0.085 40.609 40.800 -0.176 0.000 0.963 33 D HN 0.114 nan 8.370 nan 0.000 0.450 34 N N -0.595 117.898 118.700 -0.345 0.000 2.289 34 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 34 N C 1.349 176.745 175.510 -0.191 0.000 1.016 34 N CA 0.842 53.667 53.050 -0.374 0.000 0.872 34 N CB -0.186 38.081 38.487 -0.367 0.000 0.973 34 N HN 0.248 nan 8.380 nan 0.000 0.433 35 W N -0.443 120.749 121.300 -0.180 0.000 2.678 35 W HA 0.363 5.023 4.660 -0.000 0.000 0.256 35 W C 1.531 177.743 176.519 -0.511 0.000 1.280 35 W CA 1.030 58.221 57.345 -0.258 0.000 1.345 35 W CB -0.770 28.628 29.460 -0.103 0.000 1.118 35 W HN 0.290 nan 8.180 nan 0.000 0.629 36 G N -1.248 107.405 108.800 -0.245 0.000 2.211 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.201 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.201 36 G C 0.065 174.781 174.900 -0.307 0.000 0.997 36 G CA -0.454 44.445 45.100 -0.334 0.000 0.652 36 G HN 0.037 nan 8.290 nan 0.000 0.500 37 F N 3.377 123.365 119.950 0.064 0.000 2.666 37 F HA 0.321 4.848 4.527 -0.000 0.000 0.362 37 F C 2.175 177.988 175.800 0.022 0.000 1.190 37 F CA 0.632 58.665 58.000 0.054 0.000 1.328 37 F CB -0.270 38.795 39.000 0.108 0.000 1.682 37 F HN 0.173 nan 8.300 nan 0.000 0.623 38 T N -3.336 111.275 114.554 0.095 0.000 2.867 38 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 38 T C 1.742 176.489 174.700 0.078 0.000 1.057 38 T CA 1.038 63.167 62.100 0.048 0.000 1.136 38 T CB 0.040 68.905 68.868 -0.005 0.000 0.874 38 T HN 0.211 nan 8.240 nan 0.000 0.466 39 E N 1.264 121.520 120.200 0.094 0.000 2.047 39 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 39 E C 2.183 178.856 176.600 0.122 0.000 0.987 39 E CA 0.713 57.166 56.400 0.088 0.000 0.799 39 E CB -0.692 29.047 29.700 0.065 0.000 0.752 39 E HN 0.446 nan 8.360 nan 0.000 0.449 40 L N 1.028 122.339 121.223 0.146 0.000 2.056 40 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 40 L C 2.203 179.192 176.870 0.199 0.000 1.078 40 L CA 1.948 56.895 54.840 0.179 0.000 0.749 40 L CB -0.720 41.447 42.059 0.181 0.000 0.901 40 L HN 0.055 nan 8.230 nan 0.000 0.433 41 A N -0.240 122.673 122.820 0.156 0.000 1.917 41 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 41 A C 2.465 180.118 177.584 0.115 0.000 1.182 41 A CA 2.038 54.140 52.037 0.108 0.000 0.633 41 A CB -1.233 17.796 19.000 0.048 0.000 0.819 41 A HN 0.606 nan 8.150 nan 0.000 0.448 42 A N -1.280 121.611 122.820 0.119 0.000 1.933 42 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 42 A C 1.989 179.647 177.584 0.123 0.000 1.175 42 A CA 2.019 54.120 52.037 0.107 0.000 0.628 42 A CB -0.807 18.244 19.000 0.085 0.000 0.814 42 A HN 0.815 nan 8.150 nan 0.000 0.444 43 H N -0.268 118.839 119.070 0.061 0.000 2.299 43 H HA -0.084 4.472 4.556 -0.000 0.000 0.302 43 H C 2.209 177.555 175.328 0.030 0.000 1.078 43 H CA 2.315 58.382 56.048 0.032 0.000 1.323 43 H CB -0.141 29.649 29.762 0.048 0.000 1.381 43 H HN 0.398 nan 8.280 nan 0.000 0.498 44 T N 0.604 115.328 114.554 0.283 0.000 2.759 44 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 44 T C 1.986 176.759 174.700 0.122 0.000 1.042 44 T CA 1.526 63.748 62.100 0.203 0.000 1.140 44 T CB -0.268 68.727 68.868 0.212 0.000 0.864 44 T HN 0.354 nan 8.240 nan 0.000 0.455 45 R N 1.093 121.675 120.500 0.137 0.000 2.096 45 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 45 R C 2.591 179.067 176.300 0.294 0.000 1.127 45 R CA 1.363 57.591 56.100 0.214 0.000 0.968 45 R CB -0.441 29.998 30.300 0.233 0.000 0.861 45 R HN 0.396 nan 8.270 nan 0.000 0.440 46 A N 1.087 123.992 122.820 0.141 0.000 1.930 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 46 A C 1.873 179.468 177.584 0.018 0.000 1.175 46 A CA 1.311 53.396 52.037 0.080 0.000 0.627 46 A CB -0.325 18.606 19.000 -0.115 0.000 0.815 46 A HN 0.336 nan 8.150 nan 0.000 0.443 47 E N -0.048 120.091 120.200 -0.103 0.000 2.118 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 47 E C 2.275 178.878 176.600 0.004 0.000 0.992 47 E CA 1.262 57.549 56.400 -0.188 0.000 0.804 47 E CB -0.664 28.796 29.700 -0.401 0.000 0.741 47 E HN 0.552 nan 8.360 nan 0.000 0.458 48 S N -0.292 115.478 115.700 0.116 0.000 2.370 48 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 48 S C 1.791 176.360 174.600 -0.053 0.000 1.033 48 S CA 0.901 59.172 58.200 0.118 0.000 1.011 48 S CB -0.250 63.011 63.200 0.101 0.000 0.852 48 S HN 0.165 nan 8.310 nan 0.000 0.457 49 F N 1.421 121.389 119.950 0.029 0.000 2.325 49 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 49 F C 2.265 178.019 175.800 -0.077 0.000 1.090 49 F CA 1.036 59.024 58.000 -0.020 0.000 1.392 49 F CB -0.441 38.548 39.000 -0.018 0.000 1.053 49 F HN 0.228 nan 8.300 nan 0.000 0.521 50 D N -0.215 120.210 120.400 0.042 0.000 2.117 50 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 50 D C 1.291 177.424 176.300 -0.279 0.000 0.982 50 D CA 0.800 54.716 54.000 -0.139 0.000 0.828 50 D CB -0.016 40.672 40.800 -0.187 0.000 0.967 50 D HN 0.016 nan 8.370 nan 0.000 0.464 54 H N 0.299 119.380 119.070 0.018 0.000 2.293 54 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 54 H C 2.013 177.341 175.328 0.001 0.000 1.082 54 H CA 1.523 57.577 56.048 0.009 0.000 1.308 54 H CB 0.150 29.915 29.762 0.005 0.000 1.375 54 H HN 0.396 nan 8.280 nan 0.000 0.495 55 A N 1.046 123.939 122.820 0.122 0.000 1.892 55 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 55 A C 2.177 179.803 177.584 0.070 0.000 1.188 55 A CA 2.161 54.223 52.037 0.041 0.000 0.631 55 A CB -0.592 18.401 19.000 -0.012 0.000 0.822 55 A HN 0.580 nan 8.150 nan 0.000 0.447 56 E N -0.446 119.806 120.200 0.087 0.000 2.072 56 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 56 E C 1.948 178.596 176.600 0.079 0.000 0.985 56 E CA 1.241 57.697 56.400 0.093 0.000 0.801 56 E CB -0.140 29.605 29.700 0.075 0.000 0.750 56 E HN 0.749 nan 8.360 nan 0.000 0.452 57 E N 0.198 120.446 120.200 0.080 0.000 2.085 57 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 57 E C 2.124 178.755 176.600 0.052 0.000 0.994 57 E CA 1.298 57.738 56.400 0.068 0.000 0.801 57 E CB -0.058 29.694 29.700 0.085 0.000 0.743 57 E HN 0.395 nan 8.360 nan 0.000 0.453 58 I N 0.619 121.218 120.570 0.048 0.000 2.286 58 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 58 I C 2.363 178.505 176.117 0.043 0.000 1.104 58 I CA 0.984 62.301 61.300 0.028 0.000 1.397 58 I CB -0.355 37.649 38.000 0.006 0.000 1.072 58 I HN 0.083 nan 8.210 nan 0.000 0.417 59 T N 0.368 114.965 114.554 0.071 0.000 2.665 59 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 59 T C 1.502 176.248 174.700 0.076 0.000 1.035 59 T CA 1.804 63.971 62.100 0.112 0.000 1.151 59 T CB -0.363 68.622 68.868 0.194 0.000 0.862 59 T HN 0.301 nan 8.240 nan 0.000 0.438 60 D N 0.450 120.886 120.400 0.060 0.000 2.104 60 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 60 D C 2.360 178.679 176.300 0.032 0.000 0.994 60 D CA 1.000 55.025 54.000 0.041 0.000 0.830 60 D CB -0.321 40.501 40.800 0.037 0.000 0.959 60 D HN 0.093 nan 8.370 nan 0.000 0.452 61 R N 0.848 121.366 120.500 0.030 0.000 2.091 61 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 61 R C 2.304 178.617 176.300 0.021 0.000 1.136 61 R CA 0.949 57.062 56.100 0.022 0.000 0.959 61 R CB -0.861 29.449 30.300 0.017 0.000 0.856 61 R HN 0.238 nan 8.270 nan 0.000 0.437 62 I N 0.016 120.603 120.570 0.027 0.000 2.179 62 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 62 I C 2.106 178.239 176.117 0.026 0.000 1.088 62 I CA 1.320 62.637 61.300 0.027 0.000 1.357 62 I CB -0.287 37.735 38.000 0.038 0.000 1.051 62 I HN 0.156 nan 8.210 nan 0.000 0.409 63 L N 0.100 121.341 121.223 0.030 0.000 2.083 63 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 63 L C 2.559 179.438 176.870 0.016 0.000 1.083 63 L CA 1.167 56.021 54.840 0.023 0.000 0.752 63 L CB -0.428 41.644 42.059 0.021 0.000 0.899 63 L HN 0.311 nan 8.230 nan 0.000 0.433 64 L N -0.360 120.873 121.223 0.016 0.000 2.131 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 64 L C 2.031 178.907 176.870 0.010 0.000 1.092 64 L CA 1.193 56.040 54.840 0.012 0.000 0.759 64 L CB 0.032 42.099 42.059 0.012 0.000 0.903 64 L HN 0.251 nan 8.230 nan 0.000 0.435 65 L N -0.796 120.434 121.223 0.012 0.000 2.612 65 L HA 0.019 4.359 4.340 -0.000 0.000 0.230 65 L C 0.273 177.149 176.870 0.009 0.000 1.140 65 L CA 0.221 55.067 54.840 0.010 0.000 0.896 65 L CB -0.292 41.773 42.059 0.010 0.000 1.065 65 L HN 0.304 nan 8.230 nan 0.000 0.447 66 D N -0.883 119.523 120.400 0.010 0.000 3.099 66 D HA -0.130 4.510 4.640 -0.000 0.000 0.213 66 D C 0.713 177.020 176.300 0.011 0.000 1.121 66 D CA 1.031 55.036 54.000 0.009 0.000 0.951 66 D CB -0.675 40.129 40.800 0.007 0.000 1.102 66 D HN 0.482 nan 8.370 nan 0.000 0.423 67 G N -0.401 108.407 108.800 0.014 0.000 2.535 67 G HA2 0.567 4.527 3.960 -0.000 0.000 0.303 67 G HA3 0.567 4.527 3.960 -0.000 0.000 0.303 67 G C -0.809 174.104 174.900 0.023 0.000 1.237 67 G CA -0.556 44.554 45.100 0.017 0.000 0.986 67 G HN 0.182 nan 8.290 nan 0.000 0.494 68 L N 1.334 122.573 121.223 0.027 0.000 2.298 68 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 68 L C -2.246 174.659 176.870 0.058 0.000 1.013 68 L CA -1.707 53.155 54.840 0.037 0.000 0.824 68 L CB 1.660 43.736 42.059 0.029 0.000 1.221 68 L HN 0.226 nan 8.230 nan 0.000 0.418 69 P HA 0.099 nan 4.420 nan 0.000 0.268 69 P C -0.677 176.732 177.300 0.182 0.000 1.204 69 P CA -0.045 63.143 63.100 0.148 0.000 0.768 69 P CB 0.452 32.312 31.700 0.267 0.000 0.842 70 N N 2.304 121.061 118.700 0.094 0.000 2.462 70 N HA 0.088 4.828 4.740 -0.000 0.000 0.242 70 N C -0.696 174.825 175.510 0.018 0.000 1.010 70 N CA -0.086 53.004 53.050 0.067 0.000 0.939 70 N CB -0.084 38.405 38.487 0.003 0.000 1.127 70 N HN 0.299 nan 8.380 nan 0.000 0.509 71 Y N 1.402 121.692 120.300 -0.016 0.000 2.555 71 Y HA 0.152 4.702 4.550 -0.000 0.000 0.259 71 Y C 1.652 177.539 175.900 -0.022 0.000 1.179 71 Y CA -0.137 57.950 58.100 -0.021 0.000 1.230 71 Y CB 0.623 39.069 38.460 -0.022 0.000 1.146 71 Y HN 0.536 nan 8.280 nan 0.000 0.526 72 Q N 0.891 120.740 119.800 0.083 0.000 2.339 72 Q HA 0.095 4.435 4.340 -0.000 0.000 0.205 72 Q C 0.558 176.564 176.000 0.010 0.000 0.925 72 Q CA 0.454 56.284 55.803 0.046 0.000 0.898 72 Q CB 0.481 29.242 28.738 0.037 0.000 1.013 72 Q HN 0.196 nan 8.270 nan 0.000 0.504 73 R N 0.703 121.195 120.500 -0.013 0.000 2.295 73 R HA 0.481 4.821 4.340 -0.000 0.000 0.324 73 R C -1.019 175.252 176.300 -0.048 0.000 0.968 73 R CA -0.324 55.760 56.100 -0.026 0.000 0.837 73 R CB 0.536 30.820 30.300 -0.026 0.000 1.133 73 R HN 0.166 nan 8.270 nan 0.000 0.450 74 I N 3.178 123.724 120.570 -0.040 0.000 2.493 74 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 74 I C 1.078 177.170 176.117 -0.043 0.000 0.998 74 I CA -1.048 60.220 61.300 -0.053 0.000 1.137 74 I CB 1.951 39.922 38.000 -0.048 0.000 1.310 74 I HN 0.711 nan 8.210 nan 0.000 0.445 75 G N 2.926 111.696 108.800 -0.050 0.000 2.553 75 G HA2 0.246 4.206 3.960 -0.000 0.000 0.278 75 G HA3 0.246 4.206 3.960 -0.000 0.000 0.278 75 G C -0.136 174.747 174.900 -0.029 0.000 1.349 75 G CA -0.360 44.719 45.100 -0.036 0.000 1.037 75 G HN 0.563 nan 8.290 nan 0.000 0.508 76 S N -1.432 114.258 115.700 -0.016 0.000 2.584 76 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 76 S C -0.386 174.206 174.600 -0.013 0.000 1.346 76 S CA -0.163 58.033 58.200 -0.007 0.000 1.018 76 S CB 0.755 63.958 63.200 0.006 0.000 0.899 76 S HN 0.276 nan 8.310 nan 0.000 0.542 77 L N 3.091 124.310 121.223 -0.007 0.000 2.318 77 L HA 0.417 4.757 4.340 -0.000 0.000 0.277 77 L C 0.191 177.073 176.870 0.019 0.000 1.008 77 L CA 0.233 55.065 54.840 -0.013 0.000 0.846 77 L CB 1.047 43.091 42.059 -0.025 0.000 1.220 77 L HN 0.526 nan 8.230 nan 0.000 0.423 78 R N 4.577 125.102 120.500 0.041 0.000 2.825 78 R HA 0.399 4.739 4.340 -0.000 0.000 0.261 78 R C -0.610 175.789 176.300 0.165 0.000 1.341 78 R CA -0.525 55.631 56.100 0.094 0.000 1.353 78 R CB 0.218 30.584 30.300 0.110 0.000 1.191 78 R HN 0.397 nan 8.270 nan 0.000 0.590 79 I N 2.546 123.208 120.570 0.154 0.000 2.379 79 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 79 I C 1.230 177.519 176.117 0.287 0.000 1.063 79 I CA -0.201 61.263 61.300 0.273 0.000 1.351 79 I CB 0.653 38.739 38.000 0.143 0.000 1.410 79 I HN 0.485 nan 8.210 nan 0.000 0.505 80 G N 5.747 114.759 108.800 0.354 0.000 2.467 80 G HA2 0.277 4.237 3.960 -0.000 0.000 0.257 80 G HA3 0.277 4.237 3.960 -0.000 0.000 0.257 80 G C 0.416 175.426 174.900 0.184 0.000 1.227 80 G CA -0.266 44.903 45.100 0.116 0.000 0.835 80 G HN 0.609 nan 8.290 nan 0.000 0.556 81 Q N -0.420 119.479 119.800 0.164 0.000 2.247 81 Q HA 0.118 4.458 4.340 -0.000 0.000 0.211 81 Q C 0.925 176.986 176.000 0.102 0.000 0.861 81 Q CA 0.335 56.282 55.803 0.240 0.000 0.949 81 Q CB 0.786 29.604 28.738 0.134 0.000 1.115 81 Q HN 0.764 nan 8.270 nan 0.000 0.507 82 T N -4.346 110.221 114.554 0.022 0.000 2.864 82 T HA 0.481 4.831 4.350 -0.000 0.000 0.299 82 T C 1.092 175.710 174.700 -0.137 0.000 1.166 82 T CA -0.744 61.247 62.100 -0.181 0.000 1.007 82 T CB 0.851 69.609 68.868 -0.184 0.000 1.219 82 T HN -0.080 nan 8.240 nan 0.000 0.506 83 L N 0.382 121.460 121.223 -0.242 0.000 1.997 83 L HA -0.142 4.197 4.340 -0.000 0.000 0.216 83 L C 3.121 179.664 176.870 -0.545 0.000 1.074 83 L CA 1.908 56.481 54.840 -0.445 0.000 0.763 83 L CB -0.514 41.250 42.059 -0.493 0.000 0.890 83 L HN 0.788 nan 8.230 nan 0.000 0.434 84 R N 0.297 120.627 120.500 -0.284 0.000 2.081 84 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 84 R C 2.125 178.368 176.300 -0.095 0.000 1.131 84 R CA 1.673 57.694 56.100 -0.131 0.000 0.960 84 R CB -0.077 30.173 30.300 -0.083 0.000 0.856 84 R HN 0.452 nan 8.270 nan 0.000 0.436 85 E N 0.020 120.155 120.200 -0.107 0.000 2.110 85 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 85 E C 2.177 178.726 176.600 -0.086 0.000 0.988 85 E CA 1.237 57.604 56.400 -0.054 0.000 0.804 85 E CB 0.011 29.697 29.700 -0.023 0.000 0.745 85 E HN 0.500 nan 8.360 nan 0.000 0.458 86 Q N -0.234 119.419 119.800 -0.245 0.000 2.079 86 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 86 Q C 1.976 177.871 176.000 -0.175 0.000 0.974 86 Q CA 1.114 56.644 55.803 -0.456 0.000 0.840 86 Q CB -0.104 28.184 28.738 -0.750 0.000 0.898 86 Q HN 0.229 nan 8.270 nan 0.000 0.430 87 F N 1.387 121.270 119.950 -0.111 0.000 2.102 87 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 87 F C 2.110 177.872 175.800 -0.063 0.000 1.105 87 F CA 1.212 59.154 58.000 -0.097 0.000 1.239 87 F CB -0.653 38.252 39.000 -0.158 0.000 0.991 87 F HN 0.112 nan 8.300 nan 0.000 0.474 88 E N -0.040 120.247 120.200 0.145 0.000 2.051 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 88 E C 2.429 179.097 176.600 0.114 0.000 0.991 88 E CA 1.090 57.550 56.400 0.100 0.000 0.799 88 E CB -0.390 29.353 29.700 0.072 0.000 0.748 88 E HN 0.313 nan 8.360 nan 0.000 0.449 89 A N 1.784 124.680 122.820 0.128 0.000 1.892 89 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 89 A C 1.715 179.434 177.584 0.225 0.000 1.188 89 A CA 2.038 54.183 52.037 0.180 0.000 0.631 89 A CB -0.457 18.690 19.000 0.245 0.000 0.822 89 A HN 0.119 nan 8.150 nan 0.000 0.447 90 D N -0.699 119.868 120.400 0.278 0.000 2.149 90 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 90 D C 1.789 178.195 176.300 0.177 0.000 0.972 90 D CA 0.688 54.910 54.000 0.370 0.000 0.835 90 D CB -0.375 40.672 40.800 0.412 0.000 0.966 90 D HN 0.271 nan 8.370 nan 0.000 0.476 91 L N 1.302 122.541 121.223 0.025 0.000 2.042 91 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 91 L C 2.223 178.948 176.870 -0.241 0.000 1.076 91 L CA 1.527 56.239 54.840 -0.213 0.000 0.749 91 L CB -1.041 40.917 42.059 -0.168 0.000 0.893 91 L HN -0.029 nan 8.230 nan 0.000 0.432 92 A N -0.569 122.269 122.820 0.030 0.000 1.908 92 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 92 A C 2.304 179.956 177.584 0.112 0.000 1.181 92 A CA 2.099 54.222 52.037 0.144 0.000 0.627 92 A CB -0.798 18.291 19.000 0.149 0.000 0.818 92 A HN 0.482 nan 8.150 nan 0.000 0.445 93 I N -0.436 120.194 120.570 0.099 0.000 2.286 93 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 93 I C 2.433 178.599 176.117 0.082 0.000 1.115 93 I CA 1.219 62.574 61.300 0.091 0.000 1.392 93 I CB -0.407 37.651 38.000 0.096 0.000 1.065 93 I HN 0.336 nan 8.210 nan 0.000 0.418 94 E N 0.459 120.683 120.200 0.040 0.000 2.051 94 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 94 E C 2.144 178.750 176.600 0.010 0.000 0.991 94 E CA 1.525 57.928 56.400 0.005 0.000 0.799 94 E CB -0.481 29.155 29.700 -0.106 0.000 0.748 94 E HN 0.504 nan 8.360 nan 0.000 0.449 95 Y N 1.453 121.799 120.300 0.075 0.000 2.224 95 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 95 Y C 2.260 178.186 175.900 0.042 0.000 1.146 95 Y CA 1.080 59.209 58.100 0.050 0.000 1.182 95 Y CB -0.591 37.892 38.460 0.038 0.000 0.983 95 Y HN 0.072 nan 8.280 nan 0.000 0.524 96 D N -0.151 120.364 120.400 0.191 0.000 2.144 96 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 96 D C 2.181 178.531 176.300 0.083 0.000 0.978 96 D CA 0.910 54.980 54.000 0.116 0.000 0.833 96 D CB -0.093 40.759 40.800 0.086 0.000 0.961 96 D HN 0.141 nan 8.370 nan 0.000 0.470 97 V N 0.812 120.773 119.914 0.079 0.000 2.295 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 97 V C 2.784 178.912 176.094 0.056 0.000 1.049 97 V CA 1.173 63.506 62.300 0.055 0.000 1.024 97 V CB -0.449 31.408 31.823 0.056 0.000 0.648 97 V HN 0.305 nan 8.190 nan 0.000 0.447 98 L N 0.079 121.353 121.223 0.085 0.000 2.046 98 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 98 L C 2.492 179.400 176.870 0.064 0.000 1.077 98 L CA 1.522 56.410 54.840 0.081 0.000 0.747 98 L CB -0.808 41.324 42.059 0.121 0.000 0.896 98 L HN 0.407 nan 8.230 nan 0.000 0.432 99 N N 0.155 118.898 118.700 0.072 0.000 2.149 99 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 99 N C 1.884 177.414 175.510 0.033 0.000 1.019 99 N CA 1.243 54.322 53.050 0.048 0.000 0.857 99 N CB -0.294 38.223 38.487 0.050 0.000 0.997 99 N HN 0.355 nan 8.380 nan 0.000 0.426 100 R N 0.522 121.041 120.500 0.032 0.000 2.100 100 R HA 0.143 4.483 4.340 -0.000 0.000 0.220 100 R C 1.926 178.233 176.300 0.012 0.000 1.091 100 R CA 0.463 56.574 56.100 0.018 0.000 0.986 100 R CB -0.010 30.298 30.300 0.014 0.000 0.888 100 R HN 0.130 nan 8.270 nan 0.000 0.444 101 L N 0.341 121.572 121.223 0.014 0.000 2.209 101 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 101 L C 2.223 179.097 176.870 0.007 0.000 1.094 101 L CA 0.790 55.633 54.840 0.005 0.000 0.790 101 L CB -0.195 41.863 42.059 -0.002 0.000 0.932 101 L HN 0.130 nan 8.230 nan 0.000 0.447 102 K N 0.483 120.892 120.400 0.015 0.000 2.009 102 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 102 K C -0.376 176.229 176.600 0.010 0.000 1.049 102 K CA 1.689 57.984 56.287 0.014 0.000 0.929 102 K CB -1.093 31.419 32.500 0.020 0.000 0.714 102 K HN 0.261 nan 8.250 nan 0.000 0.440 103 P HA -0.073 nan 4.420 nan 0.000 0.219 103 P C 1.291 178.593 177.300 0.004 0.000 1.150 103 P CA 1.377 64.481 63.100 0.006 0.000 0.814 103 P CB -0.173 31.530 31.700 0.007 0.000 0.787 104 G N 0.280 109.082 108.800 0.004 0.000 2.440 104 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 104 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 104 G C 1.565 176.465 174.900 -0.000 0.000 1.154 104 G CA 0.582 45.682 45.100 0.001 0.000 0.767 104 G HN 0.234 nan 8.290 nan 0.000 0.552 105 I N 0.479 121.049 120.570 0.000 0.000 2.179 105 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 105 I C 1.701 177.819 176.117 0.001 0.000 1.088 105 I CA 0.077 61.377 61.300 -0.000 0.000 1.357 105 I CB -0.419 37.581 38.000 0.000 0.000 1.051 105 I HN -0.040 nan 8.210 nan 0.000 0.409 109 R N 1.489 121.990 120.500 0.002 0.000 2.090 109 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 109 R C 1.678 177.980 176.300 0.002 0.000 1.110 109 R CA 1.324 57.425 56.100 0.002 0.000 0.973 109 R CB -0.155 30.146 30.300 0.003 0.000 0.869 109 R HN 0.641 nan 8.270 nan 0.000 0.440 110 E N 0.603 120.804 120.200 0.002 0.000 2.110 110 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 110 E C 1.326 177.928 176.600 0.002 0.000 0.988 110 E CA 0.896 57.297 56.400 0.002 0.000 0.804 110 E CB 0.211 29.913 29.700 0.002 0.000 0.745 110 E HN 0.094 nan 8.360 nan 0.000 0.458 111 K N 0.361 120.762 120.400 0.002 0.000 2.505 111 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 111 K C 0.029 176.630 176.600 0.002 0.000 1.025 111 K CA 0.246 56.534 56.287 0.002 0.000 1.086 111 K CB 0.350 32.851 32.500 0.002 0.000 0.840 111 K HN 0.185 nan 8.250 nan 0.000 0.514 112 Q N 0.698 120.500 119.800 0.002 0.000 2.494 112 Q HA -0.180 4.160 4.340 -0.000 0.000 0.266 112 Q C -0.541 175.461 176.000 0.003 0.000 1.053 112 Q CA 0.735 56.540 55.803 0.003 0.000 1.029 112 Q CB -1.237 27.502 28.738 0.003 0.000 1.423 112 Q HN 0.195 nan 8.270 nan 0.000 0.516 113 D N 0.250 120.651 120.400 0.003 0.000 2.505 113 D HA 0.143 4.783 4.640 -0.000 0.000 0.242 113 D C 1.134 177.436 176.300 0.002 0.000 1.136 113 D CA 0.460 54.462 54.000 0.003 0.000 0.954 113 D CB 0.624 41.426 40.800 0.002 0.000 1.002 113 D HN 0.253 nan 8.370 nan 0.000 0.512 114 T N -0.991 113.564 114.554 0.003 0.000 2.942 114 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 114 T C 1.721 176.423 174.700 0.003 0.000 1.062 114 T CA 0.948 63.050 62.100 0.003 0.000 1.139 114 T CB -0.198 68.672 68.868 0.004 0.000 0.883 114 T HN 0.172 nan 8.240 nan 0.000 0.468 115 T N 2.255 116.811 114.554 0.004 0.000 2.746 115 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 115 T C 2.380 177.082 174.700 0.004 0.000 1.039 115 T CA 1.549 63.652 62.100 0.005 0.000 1.142 115 T CB -0.585 68.287 68.868 0.006 0.000 0.866 115 T HN 0.432 nan 8.240 nan 0.000 0.444 116 S N 1.226 116.928 115.700 0.002 0.000 2.382 116 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 116 S C 2.567 177.165 174.600 -0.003 0.000 1.027 116 S CA 0.891 59.090 58.200 -0.000 0.000 0.991 116 S CB -0.508 62.692 63.200 0.000 0.000 0.823 116 S HN 0.589 nan 8.310 nan 0.000 0.469 117 A N 1.137 123.956 122.820 -0.002 0.000 1.877 117 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 117 A C 2.318 179.899 177.584 -0.004 0.000 1.186 117 A CA 1.540 53.575 52.037 -0.003 0.000 0.620 117 A CB -0.907 18.093 19.000 -0.000 0.000 0.822 117 A HN 0.347 nan 8.150 nan 0.000 0.443 118 V N -0.108 119.806 119.914 -0.001 0.000 2.407 118 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 118 V C 2.489 178.581 176.094 -0.003 0.000 1.055 118 V CA 1.853 64.153 62.300 0.001 0.000 1.049 118 V CB -0.871 30.955 31.823 0.005 0.000 0.662 118 V HN 0.607 nan 8.190 nan 0.000 0.455 119 L N -0.025 121.195 121.223 -0.005 0.000 2.012 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 119 L C 2.179 179.029 176.870 -0.033 0.000 1.073 119 L CA 2.033 56.866 54.840 -0.011 0.000 0.748 119 L CB -0.530 41.525 42.059 -0.007 0.000 0.891 119 L HN 0.217 nan 8.230 nan 0.000 0.431 120 L N -0.929 120.275 121.223 -0.032 0.000 2.217 120 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 120 L C 2.456 179.304 176.870 -0.038 0.000 1.107 120 L CA 1.002 55.814 54.840 -0.046 0.000 0.783 120 L CB -0.606 41.435 42.059 -0.031 0.000 0.919 120 L HN 0.375 nan 8.230 nan 0.000 0.442 121 E N 0.454 120.642 120.200 -0.020 0.000 2.106 121 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 121 E C 2.142 178.737 176.600 -0.009 0.000 0.984 121 E CA 1.067 57.462 56.400 -0.009 0.000 0.806 121 E CB 0.088 29.788 29.700 -0.000 0.000 0.750 121 E HN 0.427 nan 8.360 nan 0.000 0.458 122 K N 0.455 120.847 120.400 -0.013 0.000 2.057 122 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 122 K C 2.132 178.717 176.600 -0.025 0.000 1.050 122 K CA 0.964 57.251 56.287 -0.001 0.000 0.935 122 K CB -0.058 32.451 32.500 0.014 0.000 0.715 122 K HN 0.130 nan 8.250 nan 0.000 0.439 123 I N 0.771 121.274 120.570 -0.111 0.000 2.226 123 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 123 I C 2.204 178.264 176.117 -0.096 0.000 1.100 123 I CA 1.024 62.174 61.300 -0.251 0.000 1.374 123 I CB -0.363 37.408 38.000 -0.381 0.000 1.057 123 I HN -0.057 nan 8.210 nan 0.000 0.413 124 V N 1.274 121.161 119.914 -0.045 0.000 2.287 124 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 124 V C 2.804 178.917 176.094 0.031 0.000 1.053 124 V CA 2.091 64.393 62.300 0.003 0.000 1.027 124 V CB -1.056 30.772 31.823 0.008 0.000 0.646 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 A N -0.063 122.774 122.820 0.028 0.000 1.883 125 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 125 A C 1.999 179.624 177.584 0.068 0.000 1.186 125 A CA 2.232 54.296 52.037 0.045 0.000 0.624 125 A CB -0.707 18.316 19.000 0.038 0.000 0.822 125 A HN 0.557 nan 8.150 nan 0.000 0.444 126 D N -0.290 120.160 120.400 0.084 0.000 2.117 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 126 D C 1.941 178.331 176.300 0.149 0.000 0.987 126 D CA 1.308 55.387 54.000 0.131 0.000 0.829 126 D CB -0.287 40.651 40.800 0.230 0.000 0.961 126 D HN 0.421 nan 8.370 nan 0.000 0.460 127 E N 0.887 121.170 120.200 0.138 0.000 2.106 127 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 127 E C 2.015 178.697 176.600 0.136 0.000 0.984 127 E CA 0.517 57.014 56.400 0.160 0.000 0.806 127 E CB -0.246 29.526 29.700 0.119 0.000 0.750 127 E HN 0.507 nan 8.360 nan 0.000 0.458 128 E N 0.778 121.039 120.200 0.102 0.000 2.110 128 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 128 E C 2.011 178.667 176.600 0.094 0.000 0.988 128 E CA 0.941 57.394 56.400 0.088 0.000 0.804 128 E CB -0.014 29.729 29.700 0.072 0.000 0.745 128 E HN 0.350 nan 8.360 nan 0.000 0.458 129 E N -0.301 119.965 120.200 0.111 0.000 2.072 129 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 129 E C 2.104 178.810 176.600 0.177 0.000 0.985 129 E CA 0.823 57.295 56.400 0.121 0.000 0.801 129 E CB -0.128 29.635 29.700 0.106 0.000 0.750 129 E HN 0.377 nan 8.360 nan 0.000 0.452 130 H N 0.523 119.641 119.070 0.079 0.000 2.357 130 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 130 H C 2.246 177.639 175.328 0.108 0.000 1.082 130 H CA 1.099 57.206 56.048 0.099 0.000 1.342 130 H CB 0.101 29.902 29.762 0.065 0.000 1.389 130 H HN 0.117 nan 8.280 nan 0.000 0.511 131 I N 0.803 121.358 120.570 -0.024 0.000 2.194 131 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 131 I C 2.389 178.452 176.117 -0.089 0.000 1.093 131 I CA 1.846 63.064 61.300 -0.137 0.000 1.355 131 I CB -0.330 37.627 38.000 -0.072 0.000 1.046 131 I HN 0.357 nan 8.210 nan 0.000 0.413 132 D N 0.127 120.528 120.400 0.001 0.000 2.117 132 D HA -0.299 4.341 4.640 -0.000 0.000 0.197 132 D C 2.172 178.457 176.300 -0.025 0.000 0.987 132 D CA 1.442 55.445 54.000 0.005 0.000 0.829 132 D CB -0.238 40.590 40.800 0.046 0.000 0.961 132 D HN 0.410 nan 8.370 nan 0.000 0.460 133 Y N 0.778 121.021 120.300 -0.094 0.000 2.128 133 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 133 Y C 1.940 177.685 175.900 -0.258 0.000 1.154 133 Y CA 1.637 59.666 58.100 -0.119 0.000 1.149 133 Y CB -0.472 37.983 38.460 -0.009 0.000 0.976 133 Y HN 0.045 nan 8.280 nan 0.000 0.505 134 L N 0.140 121.071 121.223 -0.488 0.000 2.046 134 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 134 L C 2.461 179.003 176.870 -0.546 0.000 1.077 134 L CA 1.843 56.279 54.840 -0.675 0.000 0.747 134 L CB -0.559 41.234 42.059 -0.442 0.000 0.896 134 L HN 0.281 nan 8.230 nan 0.000 0.432 135 E N -0.585 119.420 120.200 -0.324 0.000 2.110 135 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 135 E C 2.079 178.526 176.600 -0.255 0.000 0.988 135 E CA 1.695 57.965 56.400 -0.217 0.000 0.804 135 E CB -0.038 29.606 29.700 -0.094 0.000 0.745 135 E HN 0.442 nan 8.360 nan 0.000 0.458 136 T N 1.210 115.596 114.554 -0.281 0.000 2.788 136 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 136 T C 1.703 176.197 174.700 -0.344 0.000 1.044 136 T CA 0.878 62.827 62.100 -0.251 0.000 1.139 136 T CB -0.069 68.684 68.868 -0.192 0.000 0.867 136 T HN 0.072 nan 8.240 nan 0.000 0.454 137 Q N 0.802 120.253 119.800 -0.583 0.000 2.119 137 Q HA 0.117 4.457 4.340 -0.000 0.000 0.201 137 Q C 2.452 178.076 176.000 -0.627 0.000 0.972 137 Q CA 0.949 56.332 55.803 -0.700 0.000 0.847 137 Q CB -0.670 27.303 28.738 -1.274 0.000 0.903 137 Q HN 0.486 nan 8.270 nan 0.000 0.433 138 L N 0.437 121.361 121.223 -0.499 0.000 2.093 138 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 138 L C 2.274 179.000 176.870 -0.240 0.000 1.085 138 L CA 1.027 55.682 54.840 -0.309 0.000 0.755 138 L CB -0.284 41.657 42.059 -0.196 0.000 0.904 138 L HN 0.248 nan 8.230 nan 0.000 0.435 139 E N -0.069 120.004 120.200 -0.212 0.000 2.077 139 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 139 E C 1.072 177.587 176.600 -0.141 0.000 0.989 139 E CA 0.391 56.704 56.400 -0.146 0.000 0.800 139 E CB 0.077 29.708 29.700 -0.115 0.000 0.746 139 E HN 0.334 nan 8.360 nan 0.000 0.452 143 K N 0.917 121.292 120.400 -0.041 0.000 2.062 143 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 143 K C 2.026 178.625 176.600 -0.001 0.000 1.051 143 K CA 0.871 57.146 56.287 -0.019 0.000 0.941 143 K CB 0.403 32.892 32.500 -0.018 0.000 0.719 143 K HN 0.124 nan 8.250 nan 0.000 0.440 144 L N -0.570 120.663 121.223 0.017 0.000 2.253 144 L HA 0.161 4.501 4.340 -0.000 0.000 0.205 144 L C 0.758 177.650 176.870 0.036 0.000 1.078 144 L CA 0.179 55.044 54.840 0.041 0.000 0.805 144 L CB -0.044 42.070 42.059 0.092 0.000 0.963 144 L HN 0.311 nan 8.230 nan 0.000 0.459 145 G N 0.333 109.149 108.800 0.026 0.000 2.784 145 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 145 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 145 G C 0.060 174.987 174.900 0.045 0.000 1.156 145 G CA -0.446 44.666 45.100 0.019 0.000 0.757 145 G HN 0.165 nan 8.290 nan 0.000 0.642 146 E N 0.796 121.007 120.200 0.017 0.000 2.085 146 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 146 E C 2.151 178.796 176.600 0.075 0.000 0.994 146 E CA 1.893 58.309 56.400 0.028 0.000 0.801 146 E CB 0.095 29.784 29.700 -0.019 0.000 0.743 146 E HN 0.689 nan 8.360 nan 0.000 0.453 147 E N 0.699 120.931 120.200 0.053 0.000 2.047 147 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 147 E C 1.897 178.540 176.600 0.072 0.000 0.987 147 E CA 0.481 56.917 56.400 0.060 0.000 0.799 147 E CB -0.150 29.572 29.700 0.036 0.000 0.752 147 E HN 0.052 nan 8.360 nan 0.000 0.449 148 L N -0.186 121.077 121.223 0.067 0.000 2.056 148 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 148 L C 2.110 179.020 176.870 0.067 0.000 1.078 148 L CA 1.660 56.534 54.840 0.056 0.000 0.749 148 L CB -0.671 41.417 42.059 0.048 0.000 0.901 148 L HN 0.220 nan 8.230 nan 0.000 0.433 149 Y N -0.670 119.623 120.300 -0.011 0.000 2.200 149 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 149 Y C 2.545 178.435 175.900 -0.016 0.000 1.137 149 Y CA 1.906 59.995 58.100 -0.019 0.000 1.163 149 Y CB -0.215 38.225 38.460 -0.033 0.000 0.988 149 Y HN 0.175 nan 8.280 nan 0.000 0.518 150 S N 0.332 116.083 115.700 0.084 0.000 2.402 150 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 150 S C 2.167 176.816 174.600 0.082 0.000 1.021 150 S CA 0.829 59.036 58.200 0.011 0.000 0.974 150 S CB -0.613 62.641 63.200 0.091 0.000 0.800 150 S HN 0.628 nan 8.310 nan 0.000 0.484 151 A N 1.257 124.108 122.820 0.051 0.000 2.015 151 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 151 A C 1.896 179.475 177.584 -0.008 0.000 1.163 151 A CA 0.933 52.997 52.037 0.046 0.000 0.646 151 A CB -0.283 18.733 19.000 0.028 0.000 0.806 151 A HN 0.337 nan 8.150 nan 0.000 0.448 152 Q N -1.173 118.566 119.800 -0.101 0.000 2.482 152 Q HA 0.039 4.379 4.340 -0.000 0.000 0.209 152 Q C 1.265 177.187 176.000 -0.130 0.000 0.961 152 Q CA 0.533 56.253 55.803 -0.138 0.000 0.945 152 Q CB -0.615 27.985 28.738 -0.231 0.000 1.012 152 Q HN 0.704 nan 8.270 nan 0.000 0.515 153 C N -0.114 119.148 119.300 -0.063 0.000 3.183 153 C HA 0.266 4.726 4.460 -0.000 0.000 0.285 153 C C 1.119 176.212 174.990 0.172 0.000 1.313 153 C CA -0.605 58.435 59.018 0.036 0.000 1.711 153 C CB -0.216 27.532 27.740 0.013 0.000 2.135 153 C HN 0.267 nan 8.230 nan 0.000 0.651 154 V N 0.186 120.179 119.914 0.132 0.000 3.093 154 V HA 0.832 4.952 4.120 -0.000 0.000 0.320 154 V C 0.190 176.305 176.094 0.034 0.000 1.093 154 V CA -0.352 61.996 62.300 0.081 0.000 1.016 154 V CB 1.323 33.170 31.823 0.040 0.000 1.096 154 V HN 0.278 nan 8.190 nan 0.000 0.452 155 S N 1.964 117.672 115.700 0.013 0.000 2.713 155 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 155 S C -0.157 174.442 174.600 -0.001 0.000 1.168 155 S CA -0.928 57.276 58.200 0.006 0.000 0.994 155 S CB 0.756 63.957 63.200 0.002 0.000 1.054 155 S HN 0.818 nan 8.310 nan 0.000 0.555 156 R N 1.331 121.831 120.500 -0.001 0.000 2.358 156 R HA 0.484 4.824 4.340 -0.000 0.000 0.309 156 R C -2.544 173.754 176.300 -0.003 0.000 1.026 156 R CA -1.352 54.746 56.100 -0.003 0.000 0.909 156 R CB 0.807 31.107 30.300 -0.001 0.000 1.153 156 R HN 0.564 nan 8.270 nan 0.000 0.515 157 P HA 0.332 nan 4.420 nan 0.000 0.277 157 P C -2.666 174.623 177.300 -0.018 0.000 1.271 157 P CA -1.854 61.239 63.100 -0.011 0.000 0.795 157 P CB -0.020 31.673 31.700 -0.012 0.000 1.101 158 P HA 0.147 nan 4.420 nan 0.000 0.269 158 P C -0.309 176.959 177.300 -0.052 0.000 1.209 158 P CA 0.391 63.464 63.100 -0.045 0.000 0.776 158 P CB 0.371 32.034 31.700 -0.061 0.000 0.876 159 T N 0.021 114.535 114.554 -0.067 0.000 2.633 159 T HA 0.650 5.000 4.350 -0.000 0.000 0.262 159 T C -0.187 174.437 174.700 -0.127 0.000 0.920 159 T CA -0.465 61.590 62.100 -0.076 0.000 1.062 159 T CB 0.955 69.791 68.868 -0.053 0.000 1.390 159 T HN 0.504 nan 8.240 nan 0.000 0.549 160 S N -0.692 114.913 115.700 -0.159 0.000 2.732 160 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 160 S C 1.259 175.632 174.600 -0.378 0.000 1.159 160 S CA -0.238 57.794 58.200 -0.280 0.000 0.847 160 S CB 0.931 63.943 63.200 -0.315 0.000 1.169 160 S HN 0.862 nan 8.310 nan 0.000 0.501 161 A N -0.564 121.847 122.820 -0.682 0.000 2.194 161 A HA 0.254 4.574 4.320 -0.000 0.000 0.220 161 A C 0.405 177.758 177.584 -0.385 0.000 1.162 161 A CA 1.563 53.152 52.037 -0.747 0.000 0.674 161 A CB -1.155 17.034 19.000 -1.353 0.000 0.789 161 A HN 1.138 nan 8.150 nan 0.000 0.470 162 W N 0.000 121.296 121.300 -0.006 0.000 2.388 162 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 162 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 162 W CB 0.000 29.461 29.460 0.001 0.000 1.126 162 W HN 0.000 nan 8.180 nan 0.000 0.535