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 2wuh_1_A DATA FIRST_RESID 26 DATA SEQUENCE NPAIcRYPLG MSGGQIPDED ITASSQWSES TAAKYGRLDS EEGDGAWcPE DATA SEQUENCE IPVEPDDLKE FLQIDLHTLH FITLVGTQGR HAGGHGIEFA PMYKINYSRD DATA SEQUENCE GTRWISWRNR HGKQVLDGNS NPYDIFLKDL EPPIVARFVR FIPVTDHSMN DATA SEQUENCE VcMRVELYGc VWLD 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.537 175.510 0.045 0.000 1.280 26 N CA 0.000 53.068 53.050 0.029 0.000 0.885 26 N CB 0.000 38.515 38.487 0.047 0.000 1.341 27 P HA 0.134 nan 4.420 nan 0.000 0.229 27 P C 1.499 178.784 177.300 -0.024 0.000 1.150 27 P CA 1.676 64.804 63.100 0.046 0.000 0.765 27 P CB 0.020 31.746 31.700 0.043 0.000 0.783 28 A N -0.809 121.996 122.820 -0.025 0.000 1.968 28 A HA -0.095 4.226 4.320 0.002 0.000 0.217 28 A C 1.934 179.465 177.584 -0.088 0.000 1.169 28 A CA 1.208 53.218 52.037 -0.045 0.000 0.638 28 A CB -0.801 18.187 19.000 -0.020 0.000 0.812 28 A HN 0.060 nan 8.150 nan 0.000 0.446 29 I N -1.626 118.884 120.570 -0.099 0.000 3.339 29 I HA 0.051 4.222 4.170 0.002 0.000 0.285 29 I C 1.077 176.948 176.117 -0.411 0.000 1.201 29 I CA 0.465 61.667 61.300 -0.164 0.000 1.434 29 I CB -0.834 37.146 38.000 -0.033 0.000 1.152 29 I HN 0.310 nan 8.210 nan 0.000 0.443 30 c N 3.819 122.291 118.600 -0.212 0.000 2.615 30 c HA 0.324 4.895 4.570 0.002 0.000 0.503 30 c C 1.621 175.618 174.090 -0.155 0.000 1.039 30 c CA -0.114 56.127 56.329 -0.147 0.000 1.226 30 c CB -1.772 40.804 42.510 0.109 0.000 1.447 30 c HN 0.379 nan 8.230 nan 0.000 0.572 31 R N 1.475 121.739 120.500 -0.393 0.000 2.518 31 R HA 0.206 4.547 4.340 0.002 0.000 0.419 31 R C -0.807 175.478 176.300 -0.024 0.000 0.902 31 R CA -0.362 55.636 56.100 -0.170 0.000 1.146 31 R CB 0.162 30.351 30.300 -0.185 0.000 1.652 31 R HN 0.714 nan 8.270 nan 0.000 0.555 32 Y N 2.337 122.747 120.300 0.183 0.000 2.346 32 Y HA 0.251 4.801 4.550 0.001 0.000 0.330 32 Y C -1.761 174.261 175.900 0.204 0.000 1.178 32 Y CA -2.363 55.848 58.100 0.184 0.000 1.331 32 Y CB 0.334 38.867 38.460 0.121 0.000 1.253 32 Y HN 0.041 nan 8.280 nan 0.000 0.529 33 P HA 0.016 nan 4.420 nan 0.000 0.271 33 P C -0.005 177.296 177.300 0.001 0.000 1.216 33 P CA 0.194 63.298 63.100 0.007 0.000 0.771 33 P CB 1.062 32.786 31.700 0.040 0.000 0.864 34 L N 1.558 122.714 121.223 -0.113 0.000 2.592 34 L HA 0.238 4.580 4.340 0.002 0.000 0.227 34 L C 1.610 178.435 176.870 -0.074 0.000 1.127 34 L CA 0.910 55.714 54.840 -0.059 0.000 0.884 34 L CB -0.414 41.575 42.059 -0.117 0.000 1.065 34 L HN 0.710 nan 8.230 nan 0.000 0.457 35 G N -2.009 106.740 108.800 -0.085 0.000 2.559 35 G HA2 -0.194 3.767 3.960 0.002 0.000 0.202 35 G HA3 -0.194 3.767 3.960 0.002 0.000 0.202 35 G C 0.854 175.715 174.900 -0.065 0.000 0.992 35 G CA -0.240 44.823 45.100 -0.060 0.000 0.764 35 G HN -0.097 nan 8.290 nan 0.000 0.525 36 M N 1.264 120.808 119.600 -0.093 0.000 2.077 36 M HA 0.070 4.551 4.480 0.002 0.000 0.261 36 M C 2.513 178.785 176.300 -0.047 0.000 1.070 36 M CA 2.145 57.399 55.300 -0.076 0.000 1.125 36 M CB -1.425 31.113 32.600 -0.103 0.000 1.339 36 M HN 0.180 nan 8.290 nan 0.000 0.409 37 S N 0.282 115.955 115.700 -0.045 0.000 2.387 37 S HA -0.013 4.458 4.470 0.002 0.000 0.226 37 S C 1.941 176.540 174.600 -0.002 0.000 1.026 37 S CA 1.272 59.465 58.200 -0.012 0.000 0.972 37 S CB -0.575 62.626 63.200 0.002 0.000 0.814 37 S HN 0.673 nan 8.310 nan 0.000 0.477 38 G N -0.138 108.657 108.800 -0.009 0.000 2.623 38 G HA2 0.348 4.309 3.960 0.002 0.000 0.214 38 G HA3 0.348 4.309 3.960 0.002 0.000 0.214 38 G C 1.033 175.931 174.900 -0.003 0.000 1.138 38 G CA 0.558 45.657 45.100 -0.001 0.000 0.794 38 G HN 0.795 nan 8.290 nan 0.000 0.535 39 G N -0.611 108.183 108.800 -0.010 0.000 2.175 39 G HA2 -0.309 3.653 3.960 0.002 0.000 0.244 39 G HA3 -0.309 3.653 3.960 0.002 0.000 0.244 39 G C 1.114 176.008 174.900 -0.010 0.000 0.982 39 G CA 0.816 45.910 45.100 -0.009 0.000 0.641 39 G HN 0.418 nan 8.290 nan 0.000 0.527 40 Q N 0.073 119.866 119.800 -0.012 0.000 2.181 40 Q HA 0.167 4.508 4.340 0.002 0.000 0.205 40 Q C 1.562 177.558 176.000 -0.007 0.000 0.980 40 Q CA 1.111 56.909 55.803 -0.007 0.000 0.862 40 Q CB -0.013 28.723 28.738 -0.004 0.000 0.905 40 Q HN 0.732 nan 8.270 nan 0.000 0.429 41 I N 3.416 123.975 120.570 -0.019 0.000 2.291 41 I HA 0.161 4.332 4.170 0.002 0.000 0.292 41 I C -2.056 174.054 176.117 -0.012 0.000 1.064 41 I CA -2.240 59.050 61.300 -0.017 0.000 1.269 41 I CB 0.945 38.918 38.000 -0.045 0.000 1.418 41 I HN 0.026 nan 8.210 nan 0.000 0.485 42 P HA 0.061 nan 4.420 nan 0.000 0.272 42 P C -0.124 177.170 177.300 -0.011 0.000 1.230 42 P CA -0.205 62.894 63.100 -0.001 0.000 0.788 42 P CB 1.161 32.868 31.700 0.011 0.000 0.949 43 D N 1.214 121.597 120.400 -0.029 0.000 2.133 43 D HA -0.187 4.455 4.640 0.002 0.000 0.195 43 D C 1.546 177.830 176.300 -0.028 0.000 0.997 43 D CA 1.687 55.654 54.000 -0.055 0.000 0.840 43 D CB -0.373 40.379 40.800 -0.080 0.000 0.947 43 D HN 0.462 nan 8.370 nan 0.000 0.452 44 E N 0.643 120.844 120.200 0.002 0.000 2.209 44 E HA -0.122 4.229 4.350 0.002 0.000 0.196 44 E C 1.130 177.762 176.600 0.053 0.000 0.993 44 E CA 0.796 57.214 56.400 0.030 0.000 0.819 44 E CB -0.141 29.588 29.700 0.049 0.000 0.745 44 E HN 0.290 nan 8.360 nan 0.000 0.477 45 D N -0.478 119.953 120.400 0.051 0.000 2.340 45 D HA 0.094 4.735 4.640 0.002 0.000 0.220 45 D C -0.096 176.216 176.300 0.020 0.000 1.039 45 D CA 0.249 54.276 54.000 0.046 0.000 0.866 45 D CB 0.272 41.099 40.800 0.045 0.000 0.913 45 D HN 0.208 nan 8.370 nan 0.000 0.523 46 I N 0.862 121.431 120.570 -0.001 0.000 2.418 46 I HA 0.217 4.388 4.170 0.002 0.000 0.287 46 I C 0.176 176.267 176.117 -0.043 0.000 1.008 46 I CA -0.431 60.851 61.300 -0.030 0.000 1.104 46 I CB 1.932 39.892 38.000 -0.068 0.000 1.264 46 I HN -0.235 nan 8.210 nan 0.000 0.438 47 T N 2.353 116.884 114.554 -0.039 0.000 2.838 47 T HA 0.951 5.302 4.350 0.002 0.000 0.292 47 T C -0.662 173.932 174.700 -0.177 0.000 1.113 47 T CA -0.885 61.183 62.100 -0.053 0.000 1.008 47 T CB 2.424 71.322 68.868 0.050 0.000 1.259 47 T HN 0.704 nan 8.240 nan 0.000 0.520 48 A N 0.330 122.999 122.820 -0.252 0.000 2.593 48 A HA 0.756 5.077 4.320 0.002 0.000 0.290 48 A C 1.092 178.288 177.584 -0.646 0.000 1.126 48 A CA -0.140 51.548 52.037 -0.582 0.000 0.695 48 A CB 0.939 19.497 19.000 -0.736 0.000 1.290 48 A HN 1.410 nan 8.150 nan 0.000 0.414 49 S N 0.038 115.056 115.700 -1.136 0.000 2.368 49 S HA 0.154 4.626 4.470 0.002 0.000 0.224 49 S C 0.915 175.376 174.600 -0.233 0.000 1.029 49 S CA 1.436 59.114 58.200 -0.868 0.000 0.988 49 S CB -0.619 62.089 63.200 -0.819 0.000 0.838 49 S HN 2.309 nan 8.310 nan 0.000 0.462 50 S N 0.048 115.737 115.700 -0.017 0.000 2.636 50 S HA 0.580 5.051 4.470 0.002 0.000 0.268 50 S C -1.905 172.841 174.600 0.244 0.000 1.159 50 S CA -1.086 57.164 58.200 0.084 0.000 0.815 50 S CB 1.477 64.707 63.200 0.049 0.000 1.130 50 S HN 0.701 nan 8.310 nan 0.000 0.471 51 Q N 0.331 120.227 119.800 0.160 0.000 2.340 51 Q HA 0.293 4.634 4.340 0.002 0.000 0.276 51 Q C -0.225 175.853 176.000 0.131 0.000 1.048 51 Q CA -1.136 54.774 55.803 0.177 0.000 0.832 51 Q CB 1.044 29.915 28.738 0.222 0.000 1.373 51 Q HN 0.894 nan 8.270 nan 0.000 0.409 52 W N 3.167 124.425 121.300 -0.069 0.000 2.388 52 W HA -0.029 4.632 4.660 0.002 0.000 0.294 52 W C -0.371 176.131 176.519 -0.028 0.000 1.212 52 W CA 1.980 59.284 57.345 -0.068 0.000 1.271 52 W CB 0.487 29.883 29.460 -0.108 0.000 1.126 52 W HN 0.818 nan 8.180 nan 0.000 0.535 53 S N -1.731 114.045 115.700 0.126 0.000 2.615 53 S HA 0.203 4.675 4.470 0.002 0.000 0.269 53 S C 0.246 174.917 174.600 0.119 0.000 1.161 53 S CA -0.673 57.551 58.200 0.040 0.000 0.817 53 S CB 1.546 64.800 63.200 0.090 0.000 1.131 53 S HN 0.145 nan 8.310 nan 0.000 0.467 54 E N 1.169 121.426 120.200 0.095 0.000 2.153 54 E HA -0.124 4.228 4.350 0.002 0.000 0.194 54 E C 1.826 178.577 176.600 0.253 0.000 0.988 54 E CA 1.517 58.009 56.400 0.153 0.000 0.811 54 E CB -0.238 29.529 29.700 0.112 0.000 0.746 54 E HN 0.761 nan 8.360 nan 0.000 0.466 55 S N 0.253 116.038 115.700 0.141 0.000 2.515 55 S HA -0.071 4.400 4.470 0.002 0.000 0.231 55 S C 1.642 176.217 174.600 -0.042 0.000 0.987 55 S CA 1.149 59.333 58.200 -0.027 0.000 0.936 55 S CB -0.228 62.928 63.200 -0.072 0.000 0.766 55 S HN 0.238 nan 8.310 nan 0.000 0.528 56 T N -1.081 113.590 114.554 0.196 0.000 3.331 56 T HA 0.732 5.084 4.350 0.002 0.000 0.282 56 T C 0.320 175.247 174.700 0.378 0.000 1.010 56 T CA -0.114 62.124 62.100 0.230 0.000 0.928 56 T CB 0.228 69.166 68.868 0.117 0.000 1.154 56 T HN 0.463 nan 8.240 nan 0.000 0.516 57 A N 1.002 124.117 122.820 0.491 0.000 2.366 57 A HA 0.802 5.123 4.320 0.002 0.000 0.250 57 A C 2.019 179.843 177.584 0.400 0.000 1.099 57 A CA -0.001 52.270 52.037 0.390 0.000 0.794 57 A CB -0.364 18.772 19.000 0.228 0.000 1.056 57 A HN 0.715 nan 8.150 nan 0.000 0.499 58 A N 0.660 123.624 122.820 0.240 0.000 1.927 58 A HA -0.245 4.076 4.320 0.002 0.000 0.220 58 A C 1.930 179.492 177.584 -0.037 0.000 1.185 58 A CA 2.365 54.383 52.037 -0.031 0.000 0.639 58 A CB -0.793 18.067 19.000 -0.234 0.000 0.820 58 A HN 0.950 nan 8.150 nan 0.000 0.451 59 K N -1.998 118.323 120.400 -0.131 0.000 2.360 59 K HA -0.145 4.176 4.320 0.002 0.000 0.201 59 K C 0.953 177.394 176.600 -0.266 0.000 1.046 59 K CA 1.535 57.674 56.287 -0.246 0.000 0.945 59 K CB -0.416 31.863 32.500 -0.368 0.000 0.750 59 K HN 0.514 nan 8.250 nan 0.000 0.464 60 Y N 1.269 121.623 120.300 0.089 0.000 2.466 60 Y HA 0.229 4.780 4.550 0.002 0.000 0.272 60 Y C 1.765 177.719 175.900 0.090 0.000 1.169 60 Y CA -0.073 58.077 58.100 0.084 0.000 1.285 60 Y CB 0.399 38.915 38.460 0.093 0.000 1.078 60 Y HN 0.177 nan 8.280 nan 0.000 0.523 61 G N 1.025 109.945 108.800 0.200 0.000 3.574 61 G HA2 0.153 4.114 3.960 0.002 0.000 0.262 61 G HA3 0.153 4.114 3.960 0.002 0.000 0.262 61 G C 0.195 175.113 174.900 0.030 0.000 1.231 61 G CA -0.472 44.720 45.100 0.154 0.000 1.608 61 G HN 0.150 nan 8.290 nan 0.000 0.628 62 R N -0.007 120.519 120.500 0.044 0.000 2.346 62 R HA 0.351 4.692 4.340 0.002 0.000 0.311 62 R C -0.383 175.921 176.300 0.006 0.000 0.983 62 R CA -0.946 55.154 56.100 0.001 0.000 0.880 62 R CB 1.879 32.187 30.300 0.014 0.000 1.100 62 R HN 0.205 nan 8.270 nan 0.000 0.453 63 L N 3.376 124.584 121.223 -0.024 0.000 2.578 63 L HA -0.133 4.208 4.340 0.002 0.000 0.279 63 L C 0.290 177.175 176.870 0.025 0.000 1.227 63 L CA 1.385 56.224 54.840 -0.002 0.000 0.900 63 L CB -0.017 42.042 42.059 -0.000 0.000 1.144 63 L HN 0.746 nan 8.230 nan 0.000 0.496 64 D N 1.183 121.604 120.400 0.035 0.000 2.978 64 D HA -0.211 4.430 4.640 0.002 0.000 0.205 64 D C 0.328 176.657 176.300 0.048 0.000 1.093 64 D CA 1.366 55.390 54.000 0.039 0.000 1.006 64 D CB -0.896 39.926 40.800 0.036 0.000 1.116 64 D HN 0.627 nan 8.370 nan 0.000 0.419 65 S N -0.376 115.358 115.700 0.057 0.000 2.584 65 S HA 0.257 4.729 4.470 0.002 0.000 0.273 65 S C 0.847 175.493 174.600 0.076 0.000 1.311 65 S CA -0.020 58.223 58.200 0.072 0.000 1.034 65 S CB 1.067 64.324 63.200 0.096 0.000 0.939 65 S HN 0.064 nan 8.310 nan 0.000 0.513 66 E N 1.654 121.895 120.200 0.068 0.000 2.630 66 E HA 0.214 4.566 4.350 0.002 0.000 0.218 66 E C -0.419 176.193 176.600 0.020 0.000 0.977 66 E CA -0.112 56.315 56.400 0.044 0.000 1.038 66 E CB 0.512 30.238 29.700 0.045 0.000 1.051 66 E HN 0.583 nan 8.360 nan 0.000 0.487 67 E N 0.486 120.724 120.200 0.063 0.000 2.408 67 E HA 0.348 4.700 4.350 0.002 0.000 0.259 67 E C 0.928 177.422 176.600 -0.176 0.000 1.110 67 E CA 1.020 57.458 56.400 0.062 0.000 0.929 67 E CB 0.405 30.248 29.700 0.240 0.000 0.971 67 E HN 0.239 nan 8.360 nan 0.000 0.438 68 G N 2.958 111.520 108.800 -0.397 0.000 2.566 68 G HA2 -0.318 3.643 3.960 0.002 0.000 0.280 68 G HA3 -0.318 3.643 3.960 0.002 0.000 0.280 68 G C 0.152 174.789 174.900 -0.439 0.000 1.225 68 G CA 0.224 44.784 45.100 -0.900 0.000 0.966 68 G HN 0.626 nan 8.290 nan 0.000 0.560 69 D N 2.179 122.340 120.400 -0.399 0.000 2.395 69 D HA 0.399 5.040 4.640 0.002 0.000 0.226 69 D C 1.714 177.935 176.300 -0.131 0.000 1.146 69 D CA 1.640 55.533 54.000 -0.177 0.000 0.830 69 D CB -0.381 40.363 40.800 -0.093 0.000 0.958 69 D HN 1.692 nan 8.370 nan 0.000 0.501 70 G N 0.087 108.812 108.800 -0.126 0.000 2.176 70 G HA2 -0.036 3.925 3.960 0.002 0.000 0.232 70 G HA3 -0.036 3.925 3.960 0.002 0.000 0.232 70 G C 0.433 175.349 174.900 0.026 0.000 0.986 70 G CA 0.065 45.141 45.100 -0.039 0.000 0.643 70 G HN 0.766 nan 8.290 nan 0.000 0.522 71 A N -1.981 120.875 122.820 0.060 0.000 2.402 71 A HA 0.535 4.857 4.320 0.002 0.000 0.295 71 A C -1.414 176.288 177.584 0.195 0.000 1.001 71 A CA 0.326 52.436 52.037 0.122 0.000 0.592 71 A CB -0.239 18.789 19.000 0.046 0.000 1.404 71 A HN 1.786 nan 8.150 nan 0.000 0.493 72 W N 0.888 122.222 121.300 0.058 0.000 2.365 72 W HA 0.635 5.296 4.660 0.002 0.000 0.316 72 W C -0.865 175.668 176.519 0.022 0.000 1.164 72 W CA -0.626 56.754 57.345 0.058 0.000 1.204 72 W CB 1.174 30.643 29.460 0.015 0.000 1.213 72 W HN 0.793 nan 8.180 nan 0.000 0.539 73 c N 8.370 126.430 118.600 -0.900 0.000 2.481 73 c HA 0.455 5.026 4.570 0.002 0.000 0.324 73 c C -2.015 171.549 174.090 -0.877 0.000 1.170 73 c CA -1.352 54.413 56.329 -0.940 0.000 1.361 73 c CB 1.770 44.020 42.510 -0.434 0.000 1.977 73 c HN 0.506 nan 8.230 nan 0.000 0.459 74 P HA 0.063 nan 4.420 nan 0.000 0.270 74 P C 0.682 177.951 177.300 -0.052 0.000 1.227 74 P CA 0.273 63.170 63.100 -0.338 0.000 0.788 74 P CB 0.654 32.192 31.700 -0.271 0.000 0.926 75 E N 1.411 121.647 120.200 0.060 0.000 2.208 75 E HA -0.068 4.283 4.350 0.002 0.000 0.193 75 E C 0.576 177.296 176.600 0.201 0.000 0.988 75 E CA 0.595 57.083 56.400 0.147 0.000 0.828 75 E CB -0.069 29.660 29.700 0.050 0.000 0.763 75 E HN 0.425 nan 8.360 nan 0.000 0.478 76 I N -3.372 117.257 120.570 0.097 0.000 3.145 76 I HA 0.559 4.731 4.170 0.002 0.000 0.313 76 I C -2.699 173.422 176.117 0.007 0.000 1.122 76 I CA -3.271 58.078 61.300 0.082 0.000 0.987 76 I CB 1.808 39.837 38.000 0.048 0.000 1.236 76 I HN -0.327 nan 8.210 nan 0.000 0.453 77 P HA 0.135 nan 4.420 nan 0.000 0.269 77 P C -0.747 176.516 177.300 -0.062 0.000 1.215 77 P CA -0.179 62.881 63.100 -0.066 0.000 0.780 77 P CB 0.698 32.366 31.700 -0.053 0.000 0.898 78 V N 3.478 123.335 119.914 -0.094 0.000 2.432 78 V HA 0.141 4.262 4.120 0.002 0.000 0.275 78 V C 0.499 176.550 176.094 -0.071 0.000 1.043 78 V CA -0.241 62.020 62.300 -0.065 0.000 0.925 78 V CB 0.699 32.481 31.823 -0.067 0.000 0.985 78 V HN 0.466 nan 8.190 nan 0.000 0.466 79 E N 7.513 127.692 120.200 -0.034 0.000 2.266 79 E HA 0.280 4.631 4.350 0.002 0.000 0.277 79 E C -1.610 174.980 176.600 -0.016 0.000 1.018 79 E CA -2.188 54.197 56.400 -0.026 0.000 0.840 79 E CB 1.451 31.148 29.700 -0.006 0.000 1.082 79 E HN 0.356 nan 8.360 nan 0.000 0.395 80 P HA -0.159 nan 4.420 nan 0.000 0.219 80 P C 0.379 177.687 177.300 0.013 0.000 1.146 80 P CA 1.316 64.416 63.100 0.000 0.000 0.808 80 P CB 0.369 32.075 31.700 0.010 0.000 0.779 81 D N -1.708 118.700 120.400 0.013 0.000 2.462 81 D HA 0.077 4.719 4.640 0.002 0.000 0.221 81 D C -0.257 176.053 176.300 0.017 0.000 1.173 81 D CA -0.147 53.863 54.000 0.016 0.000 0.831 81 D CB -0.355 40.453 40.800 0.014 0.000 1.001 81 D HN -0.023 nan 8.370 nan 0.000 0.499 82 D N 0.870 121.281 120.400 0.018 0.000 2.586 82 D HA 0.157 4.799 4.640 0.002 0.000 0.254 82 D C -0.600 175.719 176.300 0.031 0.000 1.248 82 D CA -0.391 53.622 54.000 0.022 0.000 0.843 82 D CB 0.317 41.128 40.800 0.018 0.000 1.332 82 D HN 0.067 nan 8.370 nan 0.000 0.523 83 L N 3.669 124.917 121.223 0.041 0.000 2.399 83 L HA 0.254 4.595 4.340 0.002 0.000 0.257 83 L C 1.617 178.532 176.870 0.074 0.000 1.236 83 L CA -0.071 54.806 54.840 0.061 0.000 1.144 83 L CB 0.024 42.123 42.059 0.066 0.000 1.379 83 L HN 0.213 nan 8.230 nan 0.000 0.414 84 K N -0.799 119.647 120.400 0.077 0.000 2.373 84 K HA 0.267 4.588 4.320 0.002 0.000 0.202 84 K C -0.017 176.661 176.600 0.129 0.000 1.025 84 K CA -0.403 55.940 56.287 0.094 0.000 1.115 84 K CB 0.779 33.317 32.500 0.063 0.000 0.858 84 K HN 0.234 nan 8.250 nan 0.000 0.525 85 E N 1.439 121.727 120.200 0.147 0.000 2.227 85 E HA 0.432 4.784 4.350 0.002 0.000 0.268 85 E C -0.547 176.214 176.600 0.270 0.000 0.990 85 E CA -0.702 55.794 56.400 0.160 0.000 0.856 85 E CB 1.279 31.104 29.700 0.208 0.000 1.159 85 E HN 0.212 nan 8.360 nan 0.000 0.401 86 F N -0.901 119.141 119.950 0.153 0.000 2.703 86 F HA 0.517 5.045 4.527 0.002 0.000 0.308 86 F C -2.098 173.455 175.800 -0.412 0.000 1.126 86 F CA -1.378 56.596 58.000 -0.043 0.000 0.959 86 F CB 0.697 39.613 39.000 -0.140 0.000 1.297 86 F HN 0.220 nan 8.300 nan 0.000 0.441 87 L N 2.996 124.079 121.223 -0.234 0.000 2.325 87 L HA 0.572 4.914 4.340 0.002 0.000 0.281 87 L C -0.971 175.904 176.870 0.009 0.000 1.004 87 L CA -0.255 54.231 54.840 -0.590 0.000 0.823 87 L CB 1.731 43.326 42.059 -0.773 0.000 1.236 87 L HN 0.905 nan 8.230 nan 0.000 0.415 88 Q N 4.257 124.101 119.800 0.073 0.000 2.316 88 Q HA 0.640 4.981 4.340 0.002 0.000 0.264 88 Q C -1.620 174.456 176.000 0.127 0.000 0.987 88 Q CA -0.743 55.156 55.803 0.159 0.000 0.852 88 Q CB 1.718 30.581 28.738 0.210 0.000 1.287 88 Q HN 0.690 nan 8.270 nan 0.000 0.448 89 I N 3.116 123.781 120.570 0.159 0.000 2.433 89 I HA 0.243 4.414 4.170 0.002 0.000 0.292 89 I C -0.745 175.410 176.117 0.063 0.000 1.001 89 I CA -0.515 60.835 61.300 0.083 0.000 1.119 89 I CB 1.819 39.847 38.000 0.047 0.000 1.289 89 I HN 0.525 nan 8.210 nan 0.000 0.438 90 D N 5.927 126.293 120.400 -0.056 0.000 2.349 90 D HA 0.355 4.996 4.640 0.002 0.000 0.232 90 D C 0.347 176.390 176.300 -0.429 0.000 1.071 90 D CA -0.191 53.576 54.000 -0.389 0.000 0.832 90 D CB 1.158 41.730 40.800 -0.380 0.000 1.086 90 D HN 0.455 nan 8.370 nan 0.000 0.504 91 L N 3.533 124.488 121.223 -0.448 0.000 2.567 91 L HA 0.082 4.423 4.340 0.002 0.000 0.225 91 L C 1.170 177.978 176.870 -0.103 0.000 1.119 91 L CA -0.246 54.422 54.840 -0.287 0.000 0.871 91 L CB -0.289 41.524 42.059 -0.411 0.000 1.036 91 L HN 0.581 nan 8.230 nan 0.000 0.459 92 H N -1.129 117.795 119.070 -0.243 0.000 5.008 92 H HA -0.213 4.344 4.556 0.002 0.000 0.066 92 H C 0.985 176.273 175.328 -0.067 0.000 0.566 92 H CA 1.887 57.841 56.048 -0.156 0.000 1.018 92 H CB -1.319 28.404 29.762 -0.066 0.000 0.468 92 H HN 0.499 nan 8.280 nan 0.000 0.767 93 T N 0.930 115.585 114.554 0.169 0.000 2.945 93 T HA 0.658 5.009 4.350 0.002 0.000 0.286 93 T C 0.721 175.541 174.700 0.200 0.000 1.025 93 T CA -0.928 61.259 62.100 0.145 0.000 1.039 93 T CB 2.203 71.140 68.868 0.116 0.000 1.068 93 T HN 0.242 nan 8.240 nan 0.000 0.497 94 L N 2.451 123.754 121.223 0.133 0.000 2.490 94 L HA 0.288 4.630 4.340 0.002 0.000 0.274 94 L C 0.065 177.025 176.870 0.151 0.000 1.201 94 L CA 0.015 54.940 54.840 0.142 0.000 0.869 94 L CB -0.143 42.001 42.059 0.140 0.000 1.123 94 L HN 0.739 nan 8.230 nan 0.000 0.484 95 H N 1.600 120.710 119.070 0.066 0.000 2.821 95 H HA 0.408 4.965 4.556 0.002 0.000 0.373 95 H C -1.096 174.301 175.328 0.115 0.000 1.165 95 H CA -0.508 55.620 56.048 0.132 0.000 1.154 95 H CB 1.887 31.685 29.762 0.060 0.000 1.765 95 H HN 0.296 nan 8.280 nan 0.000 0.549 96 F N 3.219 123.252 119.950 0.138 0.000 2.405 96 F HA 0.355 4.883 4.527 0.002 0.000 0.355 96 F C -0.848 174.963 175.800 0.018 0.000 1.121 96 F CA -0.913 57.104 58.000 0.029 0.000 1.112 96 F CB 0.405 39.515 39.000 0.184 0.000 1.126 96 F HN 0.309 nan 8.300 nan 0.000 0.481 97 I N 6.361 126.747 120.570 -0.305 0.000 2.328 97 I HA 0.153 4.324 4.170 0.002 0.000 0.287 97 I C 0.974 176.869 176.117 -0.370 0.000 1.012 97 I CA -0.122 61.028 61.300 -0.250 0.000 1.195 97 I CB 1.067 38.898 38.000 -0.282 0.000 1.350 97 I HN 0.680 nan 8.210 nan 0.000 0.464 98 T N 3.820 118.254 114.554 -0.200 0.000 3.015 98 T HA 0.385 4.737 4.350 0.002 0.000 0.250 98 T C 0.439 175.059 174.700 -0.134 0.000 1.057 98 T CA 0.262 62.250 62.100 -0.186 0.000 1.066 98 T CB 0.329 69.156 68.868 -0.068 0.000 0.959 98 T HN 0.297 nan 8.240 nan 0.000 0.488 99 L N 1.180 122.374 121.223 -0.048 0.000 2.469 99 L HA 0.783 5.124 4.340 0.002 0.000 0.256 99 L C -1.077 175.890 176.870 0.162 0.000 1.006 99 L CA -1.242 53.589 54.840 -0.015 0.000 0.832 99 L CB 2.550 44.557 42.059 -0.086 0.000 1.421 99 L HN 0.144 nan 8.230 nan 0.000 0.410 100 V N -2.183 117.826 119.914 0.157 0.000 3.007 100 V HA 1.082 5.204 4.120 0.002 0.000 0.311 100 V C -0.364 175.921 176.094 0.317 0.000 1.120 100 V CA -0.451 62.025 62.300 0.292 0.000 0.980 100 V CB 1.721 33.689 31.823 0.242 0.000 1.033 100 V HN 0.847 nan 8.190 nan 0.000 0.429 101 G N 1.015 110.028 108.800 0.356 0.000 2.591 101 G HA2 0.792 4.754 3.960 0.002 0.000 0.306 101 G HA3 0.792 4.754 3.960 0.002 0.000 0.306 101 G C -0.565 174.384 174.900 0.083 0.000 1.334 101 G CA -0.071 45.178 45.100 0.249 0.000 0.981 101 G HN 1.495 nan 8.290 nan 0.000 0.491 102 T N -1.111 113.493 114.554 0.083 0.000 2.896 102 T HA 0.805 5.157 4.350 0.002 0.000 0.297 102 T C -0.652 174.082 174.700 0.057 0.000 1.108 102 T CA -0.734 61.350 62.100 -0.027 0.000 1.004 102 T CB 2.513 71.320 68.868 -0.102 0.000 1.159 102 T HN 0.552 nan 8.240 nan 0.000 0.499 103 Q N -0.434 119.372 119.800 0.011 0.000 2.565 103 Q HA 0.648 4.989 4.340 0.002 0.000 0.294 103 Q C -0.012 176.012 176.000 0.040 0.000 1.005 103 Q CA -1.216 54.602 55.803 0.025 0.000 0.771 103 Q CB 2.355 31.108 28.738 0.025 0.000 1.486 103 Q HN 1.011 nan 8.270 nan 0.000 0.422 104 G N 0.158 108.990 108.800 0.053 0.000 2.782 104 G HA2 0.429 4.390 3.960 0.002 0.000 0.201 104 G HA3 0.429 4.390 3.960 0.002 0.000 0.201 104 G C -1.017 173.928 174.900 0.076 0.000 1.374 104 G CA -0.386 44.779 45.100 0.108 0.000 1.039 104 G HN 0.396 nan 8.290 nan 0.000 0.576 105 R N -0.358 120.185 120.500 0.070 0.000 2.239 105 R HA 0.252 4.593 4.340 0.002 0.000 0.332 105 R C 0.719 177.063 176.300 0.074 0.000 0.988 105 R CA -0.480 55.643 56.100 0.040 0.000 0.859 105 R CB 0.243 30.522 30.300 -0.036 0.000 1.148 105 R HN 0.864 nan 8.270 nan 0.000 0.482 106 H N 3.898 122.965 119.070 -0.006 0.000 2.372 106 H HA -0.011 4.546 4.556 0.003 0.000 0.301 106 H C 0.429 175.685 175.328 -0.121 0.000 1.065 106 H CA 1.332 57.376 56.048 -0.006 0.000 1.364 106 H CB 0.367 30.146 29.762 0.028 0.000 1.406 106 H HN 0.804 nan 8.280 nan 0.000 0.521 107 A N 0.122 122.806 122.820 -0.226 0.000 2.362 107 A HA -0.176 4.145 4.320 0.002 0.000 0.290 107 A C 1.586 178.736 177.584 -0.724 0.000 1.441 107 A CA 1.304 53.094 52.037 -0.412 0.000 0.743 107 A CB -2.315 16.432 19.000 -0.421 0.000 1.125 107 A HN 1.183 nan 8.150 nan 0.000 0.378 108 G N -1.184 107.314 108.800 -0.504 0.000 2.186 108 G HA2 0.160 4.122 3.960 0.002 0.000 0.266 108 G HA3 0.160 4.122 3.960 0.002 0.000 0.266 108 G C 1.214 175.797 174.900 -0.529 0.000 0.982 108 G CA 1.219 46.083 45.100 -0.393 0.000 0.670 108 G HN 3.099 nan 8.290 nan 0.000 0.533 109 G N -1.403 106.779 108.800 -1.029 0.000 2.192 109 G HA2 -0.120 3.841 3.960 0.002 0.000 0.193 109 G HA3 -0.120 3.841 3.960 0.002 0.000 0.193 109 G C 0.540 175.293 174.900 -0.245 0.000 0.999 109 G CA 0.990 45.743 45.100 -0.579 0.000 0.659 109 G HN 1.746 nan 8.290 nan 0.000 0.503 110 H N 0.147 119.093 119.070 -0.207 0.000 2.893 110 H HA 0.458 5.016 4.556 0.002 0.000 0.270 110 H C 1.123 176.406 175.328 -0.075 0.000 1.095 110 H CA 0.251 56.238 56.048 -0.102 0.000 1.186 110 H CB 0.272 29.985 29.762 -0.082 0.000 1.562 110 H HN 0.536 nan 8.280 nan 0.000 0.536 111 G N 2.083 110.770 108.800 -0.189 0.000 2.467 111 G HA2 0.406 4.367 3.960 0.002 0.000 0.257 111 G HA3 0.406 4.367 3.960 0.002 0.000 0.257 111 G C 0.791 175.702 174.900 0.018 0.000 1.227 111 G CA -0.436 44.614 45.100 -0.084 0.000 0.835 111 G HN 0.526 nan 8.290 nan 0.000 0.556 112 I N -2.138 118.449 120.570 0.028 0.000 4.442 112 I HA 0.400 4.572 4.170 0.002 0.000 0.331 112 I C -0.439 175.751 176.117 0.122 0.000 1.364 112 I CA -0.457 60.901 61.300 0.096 0.000 1.207 112 I CB 0.647 38.687 38.000 0.065 0.000 1.298 112 I HN 0.137 nan 8.210 nan 0.000 0.463 113 E N 3.012 123.228 120.200 0.026 0.000 2.283 113 E HA 0.614 4.965 4.350 0.002 0.000 0.278 113 E C -0.774 175.874 176.600 0.080 0.000 1.027 113 E CA -0.043 56.320 56.400 -0.061 0.000 0.843 113 E CB 0.966 30.559 29.700 -0.178 0.000 1.062 113 E HN 0.417 nan 8.360 nan 0.000 0.401 114 F N -0.566 119.325 119.950 -0.098 0.000 2.741 114 F HA 0.737 5.265 4.527 0.003 0.000 0.311 114 F C -1.445 174.321 175.800 -0.055 0.000 1.149 114 F CA -1.630 56.325 58.000 -0.074 0.000 0.930 114 F CB 0.872 39.831 39.000 -0.068 0.000 1.312 114 F HN 0.354 nan 8.300 nan 0.000 0.450 115 A N 2.684 125.605 122.820 0.170 0.000 2.252 115 A HA 0.634 4.955 4.320 0.002 0.000 0.309 115 A C -2.037 175.740 177.584 0.322 0.000 1.285 115 A CA -1.631 50.480 52.037 0.123 0.000 0.900 115 A CB 0.239 19.351 19.000 0.186 0.000 1.157 115 A HN 0.646 nan 8.150 nan 0.000 0.536 116 P HA -0.008 nan 4.420 nan 0.000 0.225 116 P C 0.175 177.606 177.300 0.218 0.000 1.156 116 P CA 1.089 64.368 63.100 0.297 0.000 0.787 116 P CB 0.197 32.002 31.700 0.174 0.000 0.802 117 M N -1.470 118.259 119.600 0.214 0.000 2.721 117 M HA 0.466 4.948 4.480 0.002 0.000 0.271 117 M C -1.442 175.043 176.300 0.308 0.000 1.259 117 M CA -1.025 54.377 55.300 0.170 0.000 0.835 117 M CB 2.549 35.199 32.600 0.085 0.000 1.689 117 M HN -0.164 nan 8.290 nan 0.000 0.470 118 Y N -2.148 118.259 120.300 0.180 0.000 2.702 118 Y HA 0.714 5.265 4.550 0.002 0.000 0.336 118 Y C -2.062 173.950 175.900 0.186 0.000 1.203 118 Y CA -1.363 56.855 58.100 0.198 0.000 1.072 118 Y CB 1.126 39.752 38.460 0.277 0.000 1.327 118 Y HN 0.527 nan 8.280 nan 0.000 0.456 119 K N 1.832 122.448 120.400 0.361 0.000 2.295 119 K HA 0.764 5.085 4.320 0.002 0.000 0.239 119 K C -1.441 175.332 176.600 0.288 0.000 0.991 119 K CA -0.968 55.476 56.287 0.262 0.000 0.845 119 K CB 2.606 35.217 32.500 0.185 0.000 1.197 119 K HN 0.691 nan 8.250 nan 0.000 0.441 120 I N 1.617 122.327 120.570 0.232 0.000 2.418 120 I HA 0.255 4.426 4.170 0.002 0.000 0.287 120 I C -0.715 175.521 176.117 0.198 0.000 1.008 120 I CA -0.524 60.833 61.300 0.095 0.000 1.104 120 I CB 1.691 39.650 38.000 -0.069 0.000 1.264 120 I HN 0.513 nan 8.210 nan 0.000 0.438 121 N N 5.626 124.406 118.700 0.132 0.000 2.319 121 N HA 0.644 5.386 4.740 0.002 0.000 0.305 121 N C -1.619 174.123 175.510 0.386 0.000 1.103 121 N CA -0.637 52.531 53.050 0.197 0.000 0.815 121 N CB 2.464 40.961 38.487 0.016 0.000 1.288 121 N HN 0.480 nan 8.380 nan 0.000 0.493 122 Y N -1.323 119.179 120.300 0.336 0.000 2.625 122 Y HA 0.738 5.290 4.550 0.003 0.000 0.338 122 Y C -0.950 175.000 175.900 0.084 0.000 1.123 122 Y CA -0.948 57.316 58.100 0.275 0.000 1.046 122 Y CB 1.567 40.072 38.460 0.076 0.000 1.299 122 Y HN 0.333 nan 8.280 nan 0.000 0.464 123 S N 0.193 115.895 115.700 0.003 0.000 2.550 123 S HA 0.512 4.984 4.470 0.002 0.000 0.270 123 S C -0.394 174.174 174.600 -0.054 0.000 1.145 123 S CA -0.869 57.127 58.200 -0.341 0.000 0.852 123 S CB 1.815 64.308 63.200 -1.178 0.000 1.119 123 S HN 0.878 nan 8.310 nan 0.000 0.465 124 R N 0.800 121.254 120.500 -0.076 0.000 2.123 124 R HA 0.102 4.443 4.340 0.002 0.000 0.209 124 R C 0.772 177.079 176.300 0.011 0.000 1.078 124 R CA 1.444 57.540 56.100 -0.007 0.000 1.028 124 R CB -0.168 30.125 30.300 -0.012 0.000 0.939 124 R HN 0.779 nan 8.270 nan 0.000 0.463 125 D N -1.473 118.891 120.400 -0.060 0.000 2.327 125 D HA 0.081 4.722 4.640 0.002 0.000 0.205 125 D C 1.151 177.418 176.300 -0.056 0.000 0.989 125 D CA 0.845 54.822 54.000 -0.038 0.000 0.873 125 D CB 0.259 41.010 40.800 -0.082 0.000 0.955 125 D HN 0.254 nan 8.370 nan 0.000 0.515 126 G N -0.385 108.247 108.800 -0.280 0.000 2.176 126 G HA2 -0.338 3.623 3.960 0.002 0.000 0.253 126 G HA3 -0.338 3.623 3.960 0.002 0.000 0.253 126 G C 1.176 175.728 174.900 -0.580 0.000 0.979 126 G CA 1.117 45.813 45.100 -0.673 0.000 0.641 126 G HN 0.624 nan 8.290 nan 0.000 0.530 127 T N -3.240 111.051 114.554 -0.438 0.000 3.056 127 T HA 0.431 4.782 4.350 0.002 0.000 0.241 127 T C 0.957 175.473 174.700 -0.307 0.000 1.006 127 T CA 0.323 62.257 62.100 -0.276 0.000 1.115 127 T CB 0.509 69.287 68.868 -0.151 0.000 0.939 127 T HN 0.232 nan 8.240 nan 0.000 0.462 128 R N 0.654 120.921 120.500 -0.389 0.000 2.393 128 R HA 0.463 4.804 4.340 0.002 0.000 0.310 128 R C -1.739 174.261 176.300 -0.500 0.000 0.968 128 R CA -0.823 55.101 56.100 -0.293 0.000 0.867 128 R CB 0.876 31.068 30.300 -0.180 0.000 1.124 128 R HN 0.407 nan 8.270 nan 0.000 0.450 129 W N 3.187 124.391 121.300 -0.160 0.000 2.520 129 W HA 0.514 5.176 4.660 0.002 0.000 0.323 129 W C 0.255 176.627 176.519 -0.244 0.000 1.062 129 W CA -0.462 56.761 57.345 -0.204 0.000 1.215 129 W CB 0.960 30.306 29.460 -0.191 0.000 1.340 129 W HN 0.318 nan 8.180 nan 0.000 0.516 130 I N 2.708 123.164 120.570 -0.189 0.000 2.377 130 I HA 0.240 4.411 4.170 0.002 0.000 0.293 130 I C 0.077 176.064 176.117 -0.217 0.000 0.987 130 I CA -0.685 60.403 61.300 -0.354 0.000 1.185 130 I CB 1.358 38.857 38.000 -0.835 0.000 1.341 130 I HN 0.207 nan 8.210 nan 0.000 0.455 131 S N 5.307 120.968 115.700 -0.064 0.000 2.430 131 S HA 0.145 4.616 4.470 0.002 0.000 0.289 131 S C -0.737 173.943 174.600 0.134 0.000 1.143 131 S CA -0.503 57.730 58.200 0.055 0.000 1.067 131 S CB 0.284 63.502 63.200 0.030 0.000 0.964 131 S HN 0.493 nan 8.310 nan 0.000 0.485 132 W N 4.977 126.343 121.300 0.111 0.000 2.253 132 W HA 0.305 4.967 4.660 0.002 0.000 0.322 132 W C 0.028 176.588 176.519 0.069 0.000 1.342 132 W CA -0.373 57.069 57.345 0.161 0.000 1.218 132 W CB 0.351 29.916 29.460 0.174 0.000 1.205 132 W HN 0.501 nan 8.180 nan 0.000 0.551 133 R N 5.581 125.588 120.500 -0.822 0.000 2.621 133 R HA 0.188 4.530 4.340 0.002 0.000 0.292 133 R C 0.315 175.820 176.300 -1.325 0.000 0.969 133 R CA -1.027 54.576 56.100 -0.828 0.000 0.887 133 R CB 1.407 31.474 30.300 -0.389 0.000 1.180 133 R HN 0.645 nan 8.270 nan 0.000 0.450 134 N N 1.760 119.742 118.700 -1.198 0.000 2.290 134 N HA -0.029 4.713 4.740 0.002 0.000 0.269 134 N C 0.734 175.976 175.510 -0.446 0.000 1.295 134 N CA -0.204 52.354 53.050 -0.820 0.000 0.932 134 N CB 0.465 38.728 38.487 -0.373 0.000 1.128 134 N HN 0.534 nan 8.380 nan 0.000 0.532 135 R N -1.318 118.976 120.500 -0.343 0.000 2.200 135 R HA -0.114 4.227 4.340 0.002 0.000 0.234 135 R C 0.652 176.713 176.300 -0.398 0.000 1.127 135 R CA 1.159 57.036 56.100 -0.370 0.000 0.989 135 R CB -0.203 29.839 30.300 -0.430 0.000 0.869 135 R HN 0.574 nan 8.270 nan 0.000 0.459 136 H N -1.723 117.281 119.070 -0.110 0.000 2.551 136 H HA 0.196 4.753 4.556 0.002 0.000 0.271 136 H C 1.096 176.363 175.328 -0.101 0.000 0.984 136 H CA 0.791 56.789 56.048 -0.083 0.000 1.164 136 H CB 1.182 30.910 29.762 -0.056 0.000 1.437 136 H HN 0.498 nan 8.280 nan 0.000 0.550 137 G N 0.474 109.223 108.800 -0.084 0.000 2.157 137 G HA2 -0.283 3.678 3.960 0.002 0.000 0.239 137 G HA3 -0.283 3.678 3.960 0.002 0.000 0.239 137 G C 0.529 175.366 174.900 -0.105 0.000 0.982 137 G CA 0.407 45.442 45.100 -0.108 0.000 0.650 137 G HN 0.693 nan 8.290 nan 0.000 0.527 138 K N 0.339 120.678 120.400 -0.100 0.000 2.258 138 K HA 0.725 5.046 4.320 0.002 0.000 0.284 138 K C 1.049 177.581 176.600 -0.112 0.000 1.051 138 K CA 0.434 56.683 56.287 -0.064 0.000 0.923 138 K CB 0.442 32.940 32.500 -0.002 0.000 1.046 138 K HN 0.517 nan 8.250 nan 0.000 0.474 139 Q N 0.340 120.119 119.800 -0.035 0.000 2.373 139 Q HA 0.095 4.437 4.340 0.002 0.000 0.210 139 Q C 0.115 176.195 176.000 0.133 0.000 0.913 139 Q CA 0.194 56.020 55.803 0.038 0.000 0.911 139 Q CB 0.680 29.445 28.738 0.045 0.000 1.040 139 Q HN 0.530 nan 8.270 nan 0.000 0.521 140 V N 2.533 122.494 119.914 0.078 0.000 2.488 140 V HA 0.099 4.220 4.120 0.002 0.000 0.277 140 V C -0.312 175.803 176.094 0.035 0.000 1.046 140 V CA -0.156 62.179 62.300 0.058 0.000 0.986 140 V CB 0.631 32.479 31.823 0.041 0.000 0.989 140 V HN 0.121 nan 8.190 nan 0.000 0.475 141 L N 4.805 125.974 121.223 -0.090 0.000 2.309 141 L HA 0.487 4.829 4.340 0.002 0.000 0.282 141 L C 0.222 176.976 176.870 -0.194 0.000 1.036 141 L CA -0.256 54.479 54.840 -0.175 0.000 0.806 141 L CB 0.995 42.778 42.059 -0.460 0.000 1.220 141 L HN 0.499 nan 8.230 nan 0.000 0.429 142 D N 1.734 122.130 120.400 -0.007 0.000 2.389 142 D HA 0.355 4.997 4.640 0.002 0.000 0.247 142 D C 0.308 176.708 176.300 0.166 0.000 1.128 142 D CA 0.248 54.289 54.000 0.068 0.000 0.884 142 D CB 1.781 42.647 40.800 0.111 0.000 1.194 142 D HN 0.712 nan 8.370 nan 0.000 0.441 143 G N 1.864 110.760 108.800 0.160 0.000 3.099 143 G HA2 0.121 4.083 3.960 0.002 0.000 0.151 143 G HA3 0.121 4.083 3.960 0.002 0.000 0.151 143 G C 0.261 175.168 174.900 0.013 0.000 1.265 143 G CA -0.485 44.824 45.100 0.349 0.000 0.981 143 G HN 0.367 nan 8.290 nan 0.000 0.601 144 N N 0.331 119.089 118.700 0.097 0.000 2.482 144 N HA 0.165 4.906 4.740 0.002 0.000 0.260 144 N C 0.800 176.081 175.510 -0.380 0.000 1.236 144 N CA 0.685 53.618 53.050 -0.196 0.000 0.938 144 N CB 1.525 39.939 38.487 -0.122 0.000 1.128 144 N HN 0.468 nan 8.380 nan 0.000 0.448 145 S N -1.159 114.138 115.700 -0.672 0.000 2.666 145 S HA 0.117 4.588 4.470 0.002 0.000 0.239 145 S C -0.007 173.959 174.600 -1.055 0.000 1.031 145 S CA -0.508 57.290 58.200 -0.670 0.000 1.015 145 S CB -0.151 62.814 63.200 -0.391 0.000 0.981 145 S HN 0.776 nan 8.310 nan 0.000 0.547 146 N N -0.249 117.652 118.700 -1.331 0.000 2.927 146 N HA 0.445 5.186 4.740 0.002 0.000 0.248 146 N C -3.072 171.882 175.510 -0.926 0.000 1.443 146 N CA -1.518 50.852 53.050 -1.133 0.000 0.870 146 N CB 0.515 38.408 38.487 -0.991 0.000 1.444 146 N HN -0.171 nan 8.380 nan 0.000 0.519 147 P HA 0.031 nan 4.420 nan 0.000 0.245 147 P C 0.041 177.322 177.300 -0.030 0.000 1.206 147 P CA 0.787 63.837 63.100 -0.082 0.000 0.781 147 P CB -0.070 31.713 31.700 0.138 0.000 0.994 148 Y N -1.980 118.295 120.300 -0.042 0.000 2.558 148 Y HA 0.406 4.957 4.550 0.002 0.000 0.273 148 Y C 0.536 176.374 175.900 -0.104 0.000 1.100 148 Y CA -0.912 57.129 58.100 -0.099 0.000 1.276 148 Y CB -1.297 37.046 38.460 -0.194 0.000 1.196 148 Y HN -0.286 nan 8.280 nan 0.000 0.527 149 D N 2.222 122.505 120.400 -0.195 0.000 2.382 149 D HA 0.196 4.837 4.640 0.002 0.000 0.245 149 D C -0.192 176.112 176.300 0.006 0.000 1.120 149 D CA 0.170 54.152 54.000 -0.030 0.000 0.890 149 D CB 1.649 42.393 40.800 -0.094 0.000 1.201 149 D HN 0.211 nan 8.370 nan 0.000 0.433 150 I N 2.244 122.855 120.570 0.069 0.000 2.416 150 I HA 0.082 4.254 4.170 0.002 0.000 0.288 150 I C -0.131 176.094 176.117 0.181 0.000 1.051 150 I CA -0.302 61.059 61.300 0.101 0.000 1.375 150 I CB 0.392 38.442 38.000 0.084 0.000 1.407 150 I HN 0.121 nan 8.210 nan 0.000 0.516 151 F N 8.020 127.981 119.950 0.019 0.000 2.449 151 F HA 0.524 5.053 4.527 0.002 0.000 0.342 151 F C -1.025 174.821 175.800 0.076 0.000 1.127 151 F CA -0.864 57.157 58.000 0.035 0.000 0.975 151 F CB 1.042 40.068 39.000 0.042 0.000 1.146 151 F HN 0.130 nan 8.300 nan 0.000 0.444 152 L N 6.104 127.050 121.223 -0.461 0.000 2.334 152 L HA 0.551 4.893 4.340 0.002 0.000 0.275 152 L C -0.616 175.923 176.870 -0.552 0.000 1.036 152 L CA -0.534 54.080 54.840 -0.376 0.000 0.807 152 L CB 1.365 43.247 42.059 -0.295 0.000 1.231 152 L HN 0.397 nan 8.230 nan 0.000 0.438 153 K N 2.087 122.328 120.400 -0.265 0.000 2.507 153 K HA 0.347 4.668 4.320 0.002 0.000 0.251 153 K C -1.358 175.155 176.600 -0.145 0.000 0.943 153 K CA -0.742 55.422 56.287 -0.204 0.000 0.794 153 K CB 2.000 34.453 32.500 -0.078 0.000 1.188 153 K HN 0.486 nan 8.250 nan 0.000 0.428 154 D N 2.484 122.809 120.400 -0.126 0.000 2.345 154 D HA 0.202 4.843 4.640 0.002 0.000 0.247 154 D C -0.009 176.230 176.300 -0.103 0.000 1.108 154 D CA -0.065 53.874 54.000 -0.102 0.000 0.894 154 D CB 1.268 42.033 40.800 -0.058 0.000 1.203 154 D HN 0.248 nan 8.370 nan 0.000 0.430 155 L N 2.411 123.545 121.223 -0.149 0.000 2.277 155 L HA 0.259 4.601 4.340 0.002 0.000 0.284 155 L C 0.006 176.910 176.870 0.058 0.000 1.028 155 L CA -0.528 54.197 54.840 -0.191 0.000 0.835 155 L CB 1.005 42.771 42.059 -0.488 0.000 1.215 155 L HN 0.231 nan 8.230 nan 0.000 0.425 156 E N 6.765 127.151 120.200 0.310 0.000 2.220 156 E HA 0.414 4.766 4.350 0.002 0.000 0.256 156 E C -2.567 174.183 176.600 0.250 0.000 0.881 156 E CA -2.041 54.483 56.400 0.206 0.000 0.766 156 E CB 1.770 31.532 29.700 0.104 0.000 1.187 156 E HN 0.143 nan 8.360 nan 0.000 0.419 157 P HA 0.290 nan 4.420 nan 0.000 0.274 157 P C -2.544 174.843 177.300 0.146 0.000 1.237 157 P CA -1.490 61.691 63.100 0.136 0.000 0.793 157 P CB 0.610 32.354 31.700 0.075 0.000 0.977 158 P HA 0.215 nan 4.420 nan 0.000 0.274 158 P C -0.170 176.840 177.300 -0.483 0.000 1.246 158 P CA -0.069 62.786 63.100 -0.409 0.000 0.795 158 P CB 0.682 31.928 31.700 -0.758 0.000 1.006 159 I N -2.255 117.919 120.570 -0.660 0.000 2.797 159 I HA 0.633 4.805 4.170 0.002 0.000 0.307 159 I C -0.891 174.824 176.117 -0.670 0.000 1.033 159 I CA -1.420 59.463 61.300 -0.696 0.000 1.071 159 I CB 2.195 39.546 38.000 -1.081 0.000 1.255 159 I HN -0.069 nan 8.210 nan 0.000 0.445 160 V N 3.824 123.415 119.914 -0.540 0.000 2.378 160 V HA 0.891 5.012 4.120 0.002 0.000 0.288 160 V C 0.135 176.067 176.094 -0.270 0.000 1.016 160 V CA -0.044 61.992 62.300 -0.439 0.000 0.840 160 V CB 0.846 32.261 31.823 -0.679 0.000 0.994 160 V HN 1.069 nan 8.190 nan 0.000 0.431 161 A N 4.662 127.381 122.820 -0.168 0.000 2.599 161 A HA 0.777 5.098 4.320 0.002 0.000 0.290 161 A C 0.225 177.800 177.584 -0.015 0.000 1.101 161 A CA -0.427 51.598 52.037 -0.021 0.000 0.674 161 A CB 1.734 20.765 19.000 0.051 0.000 1.277 161 A HN 0.685 nan 8.150 nan 0.000 0.419 162 R N -0.624 119.853 120.500 -0.039 0.000 2.164 162 R HA 0.350 4.692 4.340 0.002 0.000 0.198 162 R C -0.801 175.275 176.300 -0.374 0.000 1.028 162 R CA 0.551 56.524 56.100 -0.212 0.000 1.083 162 R CB 0.140 30.250 30.300 -0.317 0.000 1.026 162 R HN 0.557 nan 8.270 nan 0.000 0.514 163 F N 1.105 121.026 119.950 -0.049 0.000 2.443 163 F HA 0.467 4.995 4.527 0.003 0.000 0.335 163 F C -0.477 175.404 175.800 0.134 0.000 1.104 163 F CA -0.883 57.128 58.000 0.019 0.000 1.013 163 F CB 2.200 41.204 39.000 0.007 0.000 1.136 163 F HN -0.307 nan 8.300 nan 0.000 0.470 164 V N 3.796 123.892 119.914 0.305 0.000 2.638 164 V HA 0.542 4.663 4.120 0.002 0.000 0.306 164 V C -0.492 175.692 176.094 0.150 0.000 1.052 164 V CA -0.978 61.435 62.300 0.188 0.000 0.885 164 V CB 2.166 33.977 31.823 -0.020 0.000 0.999 164 V HN 0.680 nan 8.190 nan 0.000 0.424 165 R N 3.120 123.657 120.500 0.063 0.000 2.494 165 R HA 0.611 4.953 4.340 0.002 0.000 0.305 165 R C -1.600 174.654 176.300 -0.077 0.000 0.959 165 R CA -0.487 55.599 56.100 -0.022 0.000 0.864 165 R CB 2.073 32.207 30.300 -0.276 0.000 1.159 165 R HN 0.542 nan 8.270 nan 0.000 0.446 166 F N 3.641 123.601 119.950 0.016 0.000 2.404 166 F HA 0.420 4.948 4.527 0.002 0.000 0.354 166 F C 0.385 176.258 175.800 0.121 0.000 1.122 166 F CA -0.478 57.546 58.000 0.040 0.000 1.080 166 F CB 1.050 40.005 39.000 -0.075 0.000 1.131 166 F HN 0.232 nan 8.300 nan 0.000 0.471 167 I N 6.497 127.264 120.570 0.328 0.000 2.371 167 I HA 0.259 4.430 4.170 0.002 0.000 0.282 167 I C -2.236 174.080 176.117 0.331 0.000 1.031 167 I CA -2.287 59.189 61.300 0.293 0.000 1.180 167 I CB 1.306 39.421 38.000 0.191 0.000 1.336 167 I HN 0.286 nan 8.210 nan 0.000 0.467 168 P HA 0.057 nan 4.420 nan 0.000 0.265 168 P C -0.640 176.772 177.300 0.186 0.000 1.193 168 P CA 0.099 63.362 63.100 0.272 0.000 0.765 168 P CB 1.508 33.330 31.700 0.203 0.000 0.823 169 V N 3.487 123.502 119.914 0.169 0.000 2.656 169 V HA 0.518 4.640 4.120 0.002 0.000 0.307 169 V C 0.567 176.685 176.094 0.040 0.000 1.051 169 V CA -0.292 62.066 62.300 0.098 0.000 0.893 169 V CB 2.125 34.013 31.823 0.107 0.000 0.999 169 V HN 0.799 nan 8.190 nan 0.000 0.426 170 T N -0.515 114.030 114.554 -0.015 0.000 2.907 170 T HA 0.556 4.907 4.350 0.002 0.000 0.290 170 T C 0.058 174.728 174.700 -0.050 0.000 1.066 170 T CA -0.155 61.892 62.100 -0.089 0.000 1.012 170 T CB 2.066 70.805 68.868 -0.216 0.000 1.184 170 T HN 0.699 nan 8.240 nan 0.000 0.522 171 D N -1.800 118.575 120.400 -0.041 0.000 2.407 171 D HA 0.116 4.757 4.640 0.002 0.000 0.208 171 D C 0.612 176.974 176.300 0.104 0.000 1.083 171 D CA 0.066 54.097 54.000 0.052 0.000 0.844 171 D CB -0.006 40.855 40.800 0.102 0.000 0.967 171 D HN 0.852 nan 8.370 nan 0.000 0.506 172 H N -2.266 116.791 119.070 -0.021 0.000 3.037 172 H HA 0.426 4.984 4.556 0.002 0.000 0.355 172 H C -1.244 174.060 175.328 -0.041 0.000 1.263 172 H CA -0.997 55.035 56.048 -0.027 0.000 1.129 172 H CB 0.908 30.653 29.762 -0.029 0.000 1.861 172 H HN -0.103 nan 8.280 nan 0.000 0.546 173 S N 1.890 117.584 115.700 -0.009 0.000 2.546 173 S HA 0.325 4.796 4.470 0.002 0.000 0.290 173 S C 0.183 174.700 174.600 -0.138 0.000 1.262 173 S CA -0.039 58.119 58.200 -0.070 0.000 1.083 173 S CB -1.108 62.093 63.200 0.002 0.000 0.859 173 S HN 0.610 nan 8.310 nan 0.000 0.495 174 M N 4.219 123.681 119.600 -0.229 0.000 2.534 174 M HA 0.488 4.970 4.480 0.002 0.000 0.280 174 M C -1.553 174.607 176.300 -0.234 0.000 1.217 174 M CA -0.860 54.291 55.300 -0.248 0.000 0.893 174 M CB 1.443 33.790 32.600 -0.423 0.000 1.730 174 M HN 0.269 nan 8.290 nan 0.000 0.483 175 N N 2.866 121.424 118.700 -0.237 0.000 2.439 175 N HA 0.360 5.101 4.740 0.002 0.000 0.243 175 N C -0.353 174.967 175.510 -0.317 0.000 1.088 175 N CA -0.077 52.811 53.050 -0.271 0.000 0.940 175 N CB 1.487 39.784 38.487 -0.317 0.000 1.180 175 N HN 0.611 nan 8.380 nan 0.000 0.505 176 V N 0.082 119.810 119.914 -0.310 0.000 2.997 176 V HA 0.664 4.785 4.120 0.002 0.000 0.311 176 V C 0.285 176.166 176.094 -0.355 0.000 1.066 176 V CA -0.522 61.592 62.300 -0.310 0.000 1.039 176 V CB 1.399 33.081 31.823 -0.235 0.000 1.081 176 V HN 0.526 nan 8.190 nan 0.000 0.467 177 c N 3.434 121.871 118.600 -0.270 0.000 3.170 177 c HA 0.816 5.387 4.570 0.002 0.000 0.319 177 c C -0.386 173.646 174.090 -0.096 0.000 1.260 177 c CA -0.553 55.609 56.329 -0.279 0.000 1.374 177 c CB 1.572 43.962 42.510 -0.199 0.000 1.739 177 c HN 1.046 nan 8.230 nan 0.000 0.479 178 M N 1.658 121.259 119.600 0.002 0.000 2.484 178 M HA 0.575 5.057 4.480 0.002 0.000 0.289 178 M C -0.938 175.419 176.300 0.095 0.000 1.206 178 M CA -0.505 54.845 55.300 0.084 0.000 0.892 178 M CB 2.528 35.213 32.600 0.142 0.000 1.712 178 M HN 0.578 nan 8.290 nan 0.000 0.462 179 R N 1.261 121.759 120.500 -0.004 0.000 2.575 179 R HA 0.832 5.173 4.340 0.002 0.000 0.293 179 R C -1.218 174.993 176.300 -0.149 0.000 0.983 179 R CA -0.746 55.339 56.100 -0.024 0.000 0.887 179 R CB 2.709 33.020 30.300 0.018 0.000 1.184 179 R HN 0.632 nan 8.270 nan 0.000 0.445 180 V N -0.933 118.843 119.914 -0.230 0.000 3.167 180 V HA 0.800 4.922 4.120 0.002 0.000 0.310 180 V C -1.223 174.738 176.094 -0.223 0.000 1.207 180 V CA -0.778 61.303 62.300 -0.366 0.000 1.059 180 V CB 2.357 33.609 31.823 -0.951 0.000 1.079 180 V HN 0.770 nan 8.190 nan 0.000 0.446 181 E N 0.344 120.433 120.200 -0.185 0.000 2.372 181 E HA 0.713 5.065 4.350 0.002 0.000 0.279 181 E C -1.977 174.469 176.600 -0.257 0.000 0.946 181 E CA -0.507 55.745 56.400 -0.248 0.000 0.769 181 E CB 2.033 31.530 29.700 -0.338 0.000 1.230 181 E HN 0.938 nan 8.360 nan 0.000 0.442 182 L N 3.320 124.329 121.223 -0.357 0.000 2.334 182 L HA 0.608 4.950 4.340 0.002 0.000 0.276 182 L C -0.955 175.633 176.870 -0.471 0.000 1.014 182 L CA -1.012 53.684 54.840 -0.240 0.000 0.815 182 L CB 1.203 43.194 42.059 -0.113 0.000 1.268 182 L HN 0.577 nan 8.230 nan 0.000 0.428 183 Y N 0.666 120.966 120.300 0.000 0.000 2.425 183 Y HA 0.802 5.353 4.550 0.002 0.000 0.344 183 Y C 0.612 176.515 175.900 0.005 0.000 0.969 183 Y CA -0.388 57.720 58.100 0.014 0.000 1.052 183 Y CB 2.302 40.758 38.460 -0.007 0.000 1.215 183 Y HN 0.722 nan 8.280 nan 0.000 0.451 184 G N -0.047 108.871 108.800 0.196 0.000 2.566 184 G HA2 0.414 4.376 3.960 0.002 0.000 0.138 184 G HA3 0.414 4.376 3.960 0.002 0.000 0.138 184 G C -1.316 173.726 174.900 0.237 0.000 1.133 184 G CA -0.118 45.088 45.100 0.177 0.000 1.037 184 G HN 1.236 nan 8.290 nan 0.000 0.491 185 c N -1.677 117.111 118.600 0.314 0.000 3.306 185 c HA 0.770 5.341 4.570 0.002 0.000 0.335 185 c C 0.045 174.277 174.090 0.237 0.000 1.382 185 c CA -0.760 55.754 56.329 0.308 0.000 1.254 185 c CB 0.812 43.464 42.510 0.236 0.000 1.555 185 c HN 1.142 nan 8.230 nan 0.000 0.463 186 V N 1.801 121.748 119.914 0.054 0.000 2.843 186 V HA 0.129 4.250 4.120 0.002 0.000 0.305 186 V C 0.351 176.459 176.094 0.023 0.000 1.065 186 V CA 0.283 62.449 62.300 -0.224 0.000 1.116 186 V CB 0.794 32.495 31.823 -0.203 0.000 0.968 186 V HN 0.865 nan 8.190 nan 0.000 0.487 187 W N 5.933 127.119 121.300 -0.190 0.000 2.335 187 W HA 0.520 5.181 4.660 0.002 0.000 0.306 187 W C -0.677 175.781 176.519 -0.102 0.000 1.216 187 W CA -0.608 56.679 57.345 -0.098 0.000 1.237 187 W CB 0.879 30.325 29.460 -0.025 0.000 1.243 187 W HN 0.569 nan 8.180 nan 0.000 0.493 188 L N 3.202 124.093 121.223 -0.553 0.000 1.535 188 L HA -0.195 4.146 4.340 0.002 0.000 0.352 188 L C -0.052 176.680 176.870 -0.232 0.000 1.047 188 L CA 2.279 56.837 54.840 -0.469 0.000 1.223 188 L CB -1.548 40.249 42.059 -0.436 0.000 0.517 188 L HN 0.785 nan 8.230 nan 0.000 0.233 189 D N 0.000 120.289 120.400 -0.185 0.000 6.856 189 D HA 0.000 4.641 4.640 0.002 0.000 0.175 189 D CA 0.000 nan 54.000 nan 0.000 0.868 189 D CB 0.000 nan 40.800 nan 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683