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 3bal_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYCNKKHTA EEYVKISDNN YVPFPEAFSD GGITWQLLHS SPETSSWTAI DATA SEQUENCE FNCPAGSSFA SHIHAGPGEY FLTKGKMEVR GGEQEGGSTA YAPSYGFESS DATA SEQUENCE GALHGKTFFP VESQFYMTFL GPLNFIDDNG KVIASIGWAE AQGAWLATK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 0.158 120.578 120.400 0.034 0.000 2.525 2 D HA 0.381 5.022 4.640 0.001 0.000 0.249 2 D C -1.156 175.189 176.300 0.075 0.000 1.072 2 D CA -0.329 53.711 54.000 0.066 0.000 1.067 2 D CB 1.123 41.967 40.800 0.074 0.000 1.282 2 D HN 0.558 nan 8.370 nan 0.000 0.587 3 Y N 0.476 120.782 120.300 0.009 0.000 2.811 3 Y HA 0.007 4.558 4.550 0.001 0.000 0.334 3 Y C -0.351 175.555 175.900 0.010 0.000 1.247 3 Y CA -0.279 57.827 58.100 0.010 0.000 1.526 3 Y CB 0.284 38.749 38.460 0.010 0.000 1.284 3 Y HN 0.183 nan 8.280 nan 0.000 0.586 4 C N 8.172 126.992 119.300 -0.799 0.000 2.265 4 C HA 0.265 4.725 4.460 0.001 0.000 0.332 4 C C -0.064 174.475 174.990 -0.752 0.000 1.248 4 C CA -1.343 57.339 59.018 -0.559 0.000 1.727 4 C CB -1.005 26.535 27.740 -0.335 0.000 2.348 4 C HN 0.771 nan 8.230 nan 0.000 0.519 5 N N 3.342 121.867 118.700 -0.291 0.000 2.492 5 N HA 0.213 4.954 4.740 0.001 0.000 0.260 5 N C -0.175 175.297 175.510 -0.063 0.000 1.215 5 N CA 0.361 53.380 53.050 -0.051 0.000 0.923 5 N CB 0.751 39.282 38.487 0.074 0.000 1.092 5 N HN 0.568 nan 8.380 nan 0.000 0.448 6 K N 1.301 121.710 120.400 0.015 0.000 2.395 6 K HA 0.409 4.730 4.320 0.001 0.000 0.247 6 K C -0.018 176.613 176.600 0.051 0.000 0.973 6 K CA -0.652 55.643 56.287 0.012 0.000 0.828 6 K CB 2.594 35.099 32.500 0.008 0.000 1.272 6 K HN 0.601 nan 8.250 nan 0.000 0.439 7 K N -0.120 120.307 120.400 0.045 0.000 2.400 7 K HA 0.312 4.633 4.320 0.001 0.000 0.246 7 K C -0.243 176.413 176.600 0.093 0.000 0.995 7 K CA -0.751 55.581 56.287 0.075 0.000 0.840 7 K CB 1.486 34.026 32.500 0.066 0.000 1.293 7 K HN 0.527 nan 8.250 nan 0.000 0.445 8 H N 1.425 120.507 119.070 0.019 0.000 3.094 8 H HA -0.015 4.542 4.556 0.001 0.000 0.320 8 H C -0.774 174.564 175.328 0.016 0.000 1.000 8 H CA 0.867 56.925 56.048 0.018 0.000 1.413 8 H CB 0.591 30.363 29.762 0.017 0.000 1.405 8 H HN 0.603 nan 8.280 nan 0.000 0.586 9 T N 4.531 118.865 114.554 -0.367 0.000 2.901 9 T HA 0.301 4.651 4.350 0.001 0.000 0.301 9 T C 0.229 174.802 174.700 -0.212 0.000 1.012 9 T CA -0.082 61.883 62.100 -0.225 0.000 1.135 9 T CB 0.599 69.353 68.868 -0.191 0.000 0.936 9 T HN 0.686 nan 8.240 nan 0.000 0.539 10 A N 3.601 126.407 122.820 -0.023 0.000 2.488 10 A HA 0.320 4.640 4.320 0.001 0.000 0.249 10 A C 0.445 178.055 177.584 0.044 0.000 1.083 10 A CA -0.478 51.592 52.037 0.056 0.000 0.768 10 A CB -0.075 18.962 19.000 0.061 0.000 1.017 10 A HN 0.823 nan 8.150 nan 0.000 0.496 11 E N 1.106 121.358 120.200 0.087 0.000 2.409 11 E HA 0.386 4.737 4.350 0.001 0.000 0.257 11 E C -0.210 176.438 176.600 0.080 0.000 1.150 11 E CA 0.430 56.874 56.400 0.073 0.000 0.942 11 E CB 0.514 30.272 29.700 0.096 0.000 0.979 11 E HN 0.704 nan 8.360 nan 0.000 0.447 12 E N 0.243 120.491 120.200 0.080 0.000 2.340 12 E HA 0.367 4.718 4.350 0.001 0.000 0.273 12 E C -1.606 175.085 176.600 0.152 0.000 0.891 12 E CA -0.909 55.554 56.400 0.105 0.000 0.757 12 E CB 1.855 31.615 29.700 0.100 0.000 1.231 12 E HN 0.399 nan 8.360 nan 0.000 0.439 13 Y N 1.407 121.721 120.300 0.024 0.000 2.373 13 Y HA 0.522 5.073 4.550 0.001 0.000 0.336 13 Y C -1.880 174.030 175.900 0.016 0.000 0.979 13 Y CA -0.751 57.359 58.100 0.016 0.000 1.080 13 Y CB 1.238 39.707 38.460 0.014 0.000 1.190 13 Y HN 0.295 nan 8.280 nan 0.000 0.446 14 V N 6.484 125.979 119.914 -0.699 0.000 2.525 14 V HA 0.346 4.467 4.120 0.001 0.000 0.299 14 V C -0.724 174.939 176.094 -0.719 0.000 1.034 14 V CA -1.062 60.885 62.300 -0.588 0.000 0.863 14 V CB 1.549 33.211 31.823 -0.267 0.000 0.999 14 V HN 0.644 nan 8.190 nan 0.000 0.423 15 K N 4.998 125.024 120.400 -0.622 0.000 2.297 15 K HA 0.458 4.779 4.320 0.001 0.000 0.286 15 K C -0.565 175.924 176.600 -0.186 0.000 1.053 15 K CA 0.003 56.090 56.287 -0.334 0.000 0.940 15 K CB 0.536 32.953 32.500 -0.139 0.000 1.019 15 K HN 0.624 nan 8.250 nan 0.000 0.475 16 I N 3.776 124.274 120.570 -0.119 0.000 2.294 16 I HA 0.085 4.256 4.170 0.001 0.000 0.295 16 I C 0.067 176.170 176.117 -0.022 0.000 1.098 16 I CA -0.276 60.965 61.300 -0.098 0.000 1.277 16 I CB 0.839 38.804 38.000 -0.058 0.000 1.434 16 I HN 0.512 nan 8.210 nan 0.000 0.498 17 S N 3.826 119.508 115.700 -0.030 0.000 2.549 17 S HA 0.245 4.716 4.470 0.001 0.000 0.297 17 S C 0.859 175.528 174.600 0.115 0.000 1.115 17 S CA -0.754 57.470 58.200 0.040 0.000 1.059 17 S CB 1.329 64.541 63.200 0.020 0.000 1.046 17 S HN 0.545 nan 8.310 nan 0.000 0.506 18 D N 3.114 123.622 120.400 0.180 0.000 2.310 18 D HA -0.070 4.570 4.640 0.001 0.000 0.212 18 D C 1.141 177.572 176.300 0.218 0.000 0.965 18 D CA 0.979 55.151 54.000 0.288 0.000 0.879 18 D CB -0.279 40.609 40.800 0.147 0.000 0.921 18 D HN 0.618 nan 8.370 nan 0.000 0.510 19 N N 0.639 119.407 118.700 0.114 0.000 2.364 19 N HA -0.110 4.630 4.740 0.001 0.000 0.183 19 N C 0.965 176.513 175.510 0.064 0.000 1.022 19 N CA 0.710 53.804 53.050 0.072 0.000 0.883 19 N CB 0.016 38.525 38.487 0.037 0.000 0.965 19 N HN 0.131 nan 8.380 nan 0.000 0.438 20 N N -0.879 117.854 118.700 0.055 0.000 2.353 20 N HA 0.022 4.763 4.740 0.001 0.000 0.185 20 N C -0.756 174.788 175.510 0.057 0.000 1.098 20 N CA 0.090 53.163 53.050 0.038 0.000 0.872 20 N CB 0.156 38.658 38.487 0.024 0.000 0.970 20 N HN 0.255 nan 8.380 nan 0.000 0.467 21 Y N 0.912 121.259 120.300 0.077 0.000 2.465 21 Y HA 0.205 4.756 4.550 0.001 0.000 0.331 21 Y C 0.848 176.814 175.900 0.110 0.000 1.102 21 Y CA -0.702 57.455 58.100 0.095 0.000 1.358 21 Y CB 0.437 38.939 38.460 0.070 0.000 1.213 21 Y HN -0.200 nan 8.280 nan 0.000 0.525 22 V N 1.780 121.885 119.914 0.319 0.000 3.074 22 V HA 0.697 4.817 4.120 0.001 0.000 0.314 22 V C -2.949 173.406 176.094 0.433 0.000 1.117 22 V CA -3.624 58.834 62.300 0.263 0.000 1.014 22 V CB 1.998 33.886 31.823 0.108 0.000 1.057 22 V HN 0.407 nan 8.190 nan 0.000 0.438 23 P HA 0.193 nan 4.420 nan 0.000 0.267 23 P C -0.907 176.645 177.300 0.421 0.000 1.205 23 P CA 0.277 63.568 63.100 0.318 0.000 0.765 23 P CB -0.001 31.805 31.700 0.176 0.000 0.828 24 F N 6.488 126.583 119.950 0.242 0.000 2.429 24 F HA 0.290 4.818 4.527 0.001 0.000 0.348 24 F C -1.617 174.208 175.800 0.041 0.000 1.109 24 F CA -2.500 55.518 58.000 0.031 0.000 1.232 24 F CB 0.033 39.025 39.000 -0.015 0.000 1.157 24 F HN 0.291 nan 8.300 nan 0.000 0.564 25 P HA -0.097 nan 4.420 nan 0.000 0.260 25 P C -0.091 177.143 177.300 -0.110 0.000 1.172 25 P CA 0.333 63.258 63.100 -0.292 0.000 0.760 25 P CB 0.314 31.817 31.700 -0.329 0.000 0.773 26 E N 2.907 123.077 120.200 -0.050 0.000 2.338 26 E HA -0.126 4.224 4.350 0.001 0.000 0.197 26 E C 1.506 178.043 176.600 -0.105 0.000 1.007 26 E CA 0.901 57.285 56.400 -0.026 0.000 0.849 26 E CB -0.424 29.261 29.700 -0.025 0.000 0.774 26 E HN 0.463 nan 8.360 nan 0.000 0.506 27 A N 0.530 123.208 122.820 -0.237 0.000 2.167 27 A HA 0.060 4.380 4.320 0.001 0.000 0.214 27 A C 0.970 178.045 177.584 -0.848 0.000 1.151 27 A CA 0.390 52.106 52.037 -0.535 0.000 0.735 27 A CB -0.346 18.229 19.000 -0.708 0.000 0.802 27 A HN 0.304 nan 8.150 nan 0.000 0.467 28 F N -0.315 119.531 119.950 -0.174 0.000 2.775 28 F HA 0.267 4.794 4.527 0.001 0.000 0.313 28 F C 0.616 176.555 175.800 0.232 0.000 1.121 28 F CA 0.366 58.272 58.000 -0.157 0.000 1.206 28 F CB 0.503 39.171 39.000 -0.554 0.000 1.052 28 F HN 0.162 nan 8.300 nan 0.000 0.524 29 S N -1.715 114.153 115.700 0.280 0.000 2.587 29 S HA 0.552 5.023 4.470 0.001 0.000 0.269 29 S C -2.024 172.642 174.600 0.110 0.000 1.154 29 S CA -0.904 57.438 58.200 0.236 0.000 0.824 29 S CB 2.747 66.103 63.200 0.259 0.000 1.118 29 S HN -0.048 nan 8.310 nan 0.000 0.462 30 D N -0.725 119.715 120.400 0.068 0.000 2.619 30 D HA 0.731 5.372 4.640 0.001 0.000 0.241 30 D C 0.305 176.627 176.300 0.036 0.000 1.087 30 D CA 1.173 55.209 54.000 0.060 0.000 0.851 30 D CB 1.466 42.317 40.800 0.085 0.000 1.474 30 D HN 1.457 nan 8.370 nan 0.000 0.478 31 G N 1.264 110.085 108.800 0.035 0.000 2.661 31 G HA2 0.246 4.207 3.960 0.001 0.000 0.685 31 G HA3 0.246 4.207 3.960 0.001 0.000 0.685 31 G C 0.308 175.214 174.900 0.011 0.000 1.298 31 G CA -0.361 44.750 45.100 0.018 0.000 0.855 31 G HN 0.850 nan 8.290 nan 0.000 0.560 32 G N -0.194 108.608 108.800 0.003 0.000 3.458 32 G HA2 0.500 4.460 3.960 0.001 0.000 0.256 32 G HA3 0.500 4.460 3.960 0.001 0.000 0.256 32 G C 0.619 175.531 174.900 0.020 0.000 0.938 32 G CA -0.285 44.828 45.100 0.022 0.000 1.890 32 G HN 0.764 nan 8.290 nan 0.000 0.639 33 I N 2.122 122.702 120.570 0.016 0.000 2.556 33 I HA 0.162 4.333 4.170 0.001 0.000 0.284 33 I C 0.947 177.188 176.117 0.207 0.000 1.114 33 I CA 0.108 61.415 61.300 0.012 0.000 1.418 33 I CB 0.934 38.838 38.000 -0.160 0.000 1.394 33 I HN 0.275 nan 8.210 nan 0.000 0.552 34 T N 3.506 118.203 114.554 0.239 0.000 2.932 34 T HA 0.689 5.040 4.350 0.001 0.000 0.289 34 T C -0.774 174.307 174.700 0.635 0.000 1.039 34 T CA -0.693 61.663 62.100 0.427 0.000 1.024 34 T CB 2.403 71.440 68.868 0.282 0.000 1.090 34 T HN 0.755 nan 8.240 nan 0.000 0.496 35 W N -0.000 121.536 121.300 0.393 0.000 2.923 35 W HA 0.651 5.312 4.660 0.002 0.000 0.373 35 W C -2.405 174.137 176.519 0.038 0.000 1.205 35 W CA -1.259 56.185 57.345 0.165 0.000 1.180 35 W CB 0.786 30.232 29.460 -0.022 0.000 1.477 35 W HN 0.805 nan 8.180 nan 0.000 0.581 36 Q N 1.684 121.041 119.800 -0.739 0.000 2.268 36 Q HA 0.402 4.743 4.340 0.001 0.000 0.266 36 Q C -1.433 173.705 176.000 -1.437 0.000 1.006 36 Q CA -1.104 53.968 55.803 -1.218 0.000 0.824 36 Q CB 3.448 31.585 28.738 -1.003 0.000 1.306 36 Q HN 0.414 nan 8.270 nan 0.000 0.424 37 L N 3.366 123.284 121.223 -2.175 0.000 2.305 37 L HA 0.273 4.613 4.340 0.001 0.000 0.281 37 L C -0.268 176.008 176.870 -0.989 0.000 1.085 37 L CA 0.582 54.599 54.840 -1.371 0.000 0.813 37 L CB 0.577 41.765 42.059 -1.451 0.000 1.157 37 L HN 0.820 nan 8.230 nan 0.000 0.436 38 L N 4.050 124.994 121.223 -0.465 0.000 2.467 38 L HA 0.294 4.635 4.340 0.001 0.000 0.213 38 L C 0.119 176.956 176.870 -0.055 0.000 1.053 38 L CA -0.106 54.577 54.840 -0.261 0.000 0.847 38 L CB 0.050 42.031 42.059 -0.131 0.000 1.075 38 L HN 0.642 nan 8.230 nan 0.000 0.479 39 H N -0.700 118.319 119.070 -0.085 0.000 3.112 39 H HA 0.364 4.921 4.556 0.001 0.000 0.347 39 H C -1.795 173.594 175.328 0.102 0.000 1.188 39 H CA -0.348 55.697 56.048 -0.005 0.000 1.240 39 H CB 2.224 31.992 29.762 0.011 0.000 1.920 39 H HN -0.204 nan 8.280 nan 0.000 0.535 40 S N 2.131 117.432 115.700 -0.665 0.000 2.532 40 S HA 0.337 4.808 4.470 0.001 0.000 0.299 40 S C -0.721 173.441 174.600 -0.730 0.000 1.105 40 S CA -0.589 57.392 58.200 -0.365 0.000 1.018 40 S CB 1.607 64.772 63.200 -0.057 0.000 1.021 40 S HN 0.494 nan 8.310 nan 0.000 0.483 41 S N 4.692 120.143 115.700 -0.414 0.000 2.505 41 S HA 0.285 4.755 4.470 0.001 0.000 0.280 41 S C -1.564 172.644 174.600 -0.653 0.000 1.197 41 S CA -1.268 56.738 58.200 -0.324 0.000 1.138 41 S CB 0.949 64.165 63.200 0.028 0.000 1.010 41 S HN 0.549 nan 8.310 nan 0.000 0.480 42 P HA -0.139 nan 4.420 nan 0.000 0.222 42 P C 1.003 177.997 177.300 -0.509 0.000 1.147 42 P CA 0.897 63.225 63.100 -1.287 0.000 0.790 42 P CB 0.512 31.574 31.700 -1.064 0.000 0.780 43 E N -0.304 119.714 120.200 -0.304 0.000 2.060 43 E HA -0.060 4.291 4.350 0.001 0.000 0.189 43 E C 1.619 178.176 176.600 -0.072 0.000 0.974 43 E CA 1.156 57.478 56.400 -0.131 0.000 0.808 43 E CB -0.098 29.547 29.700 -0.093 0.000 0.768 43 E HN 0.079 nan 8.360 nan 0.000 0.453 44 T N -0.606 113.904 114.554 -0.074 0.000 2.942 44 T HA -0.071 4.280 4.350 0.001 0.000 0.265 44 T C 1.177 175.908 174.700 0.051 0.000 1.062 44 T CA 1.061 63.163 62.100 0.004 0.000 1.139 44 T CB 0.000 68.887 68.868 0.030 0.000 0.883 44 T HN 0.238 nan 8.240 nan 0.000 0.468 45 S N 0.346 116.052 115.700 0.010 0.000 2.541 45 S HA -0.159 4.312 4.470 0.001 0.000 0.262 45 S C 0.399 175.213 174.600 0.358 0.000 1.321 45 S CA 0.653 58.969 58.200 0.193 0.000 1.243 45 S CB -2.019 61.324 63.200 0.240 0.000 1.531 45 S HN 0.786 nan 8.310 nan 0.000 0.656 46 S N 1.877 117.735 115.700 0.262 0.000 2.646 46 S HA 0.843 5.314 4.470 0.001 0.000 0.276 46 S C -0.177 174.735 174.600 0.521 0.000 1.222 46 S CA 0.101 58.522 58.200 0.369 0.000 1.014 46 S CB 1.209 64.536 63.200 0.213 0.000 0.991 46 S HN 1.109 nan 8.310 nan 0.000 0.533 47 W N -0.827 120.635 121.300 0.271 0.000 3.137 47 W HA 0.652 5.313 4.660 0.001 0.000 0.324 47 W C -1.871 174.844 176.519 0.328 0.000 1.253 47 W CA -0.949 56.562 57.345 0.276 0.000 1.183 47 W CB 0.403 30.036 29.460 0.288 0.000 1.424 47 W HN 0.602 nan 8.180 nan 0.000 0.566 48 T N 1.400 116.172 114.554 0.363 0.000 2.912 48 T HA 0.792 5.142 4.350 0.001 0.000 0.299 48 T C -0.723 174.020 174.700 0.071 0.000 1.052 48 T CA -0.191 61.963 62.100 0.089 0.000 0.996 48 T CB 2.097 70.962 68.868 -0.004 0.000 1.070 48 T HN 0.833 nan 8.240 nan 0.000 0.465 49 A N 2.042 124.831 122.820 -0.052 0.000 2.588 49 A HA 0.922 5.243 4.320 0.001 0.000 0.290 49 A C -1.885 175.510 177.584 -0.316 0.000 1.136 49 A CA -0.750 51.184 52.037 -0.172 0.000 0.681 49 A CB 1.240 20.255 19.000 0.025 0.000 1.282 49 A HN 0.880 nan 8.150 nan 0.000 0.421 50 I N -0.237 120.042 120.570 -0.487 0.000 2.647 50 I HA 0.781 4.952 4.170 0.001 0.000 0.295 50 I C -1.982 173.848 176.117 -0.479 0.000 1.078 50 I CA -0.888 60.235 61.300 -0.295 0.000 1.048 50 I CB 1.635 39.613 38.000 -0.036 0.000 1.239 50 I HN 0.535 nan 8.210 nan 0.000 0.421 51 F N 4.711 124.528 119.950 -0.221 0.000 2.551 51 F HA 0.527 5.055 4.527 0.002 0.000 0.316 51 F C -0.289 175.422 175.800 -0.147 0.000 1.089 51 F CA -0.874 57.039 58.000 -0.146 0.000 0.915 51 F CB 1.495 40.224 39.000 -0.451 0.000 1.186 51 F HN 0.289 nan 8.300 nan 0.000 0.456 52 N N 1.487 120.233 118.700 0.078 0.000 2.446 52 N HA 0.467 5.208 4.740 0.001 0.000 0.265 52 N C -1.643 173.782 175.510 -0.140 0.000 0.975 52 N CA -0.246 52.729 53.050 -0.125 0.000 0.928 52 N CB 1.543 39.831 38.487 -0.331 0.000 1.160 52 N HN 0.512 nan 8.380 nan 0.000 0.495 53 C N 3.499 122.640 119.300 -0.265 0.000 2.319 53 C HA 0.507 4.968 4.460 0.001 0.000 0.323 53 C C -2.093 172.734 174.990 -0.271 0.000 1.277 53 C CA -1.596 57.180 59.018 -0.403 0.000 1.517 53 C CB 1.430 28.543 27.740 -1.046 0.000 2.206 53 C HN 0.519 nan 8.230 nan 0.000 0.486 54 P HA 0.232 nan 4.420 nan 0.000 0.272 54 P C -0.198 177.037 177.300 -0.108 0.000 1.230 54 P CA 0.164 63.198 63.100 -0.110 0.000 0.788 54 P CB 0.506 32.164 31.700 -0.070 0.000 0.949 55 A N 1.986 124.760 122.820 -0.077 0.000 2.540 55 A HA 0.411 4.732 4.320 0.001 0.000 0.239 55 A C 1.494 179.025 177.584 -0.089 0.000 1.061 55 A CA 0.816 52.802 52.037 -0.086 0.000 0.758 55 A CB -1.522 17.455 19.000 -0.038 0.000 0.991 55 A HN 0.873 nan 8.150 nan 0.000 0.502 56 G N 1.379 110.054 108.800 -0.209 0.000 2.176 56 G HA2 -0.186 3.775 3.960 0.001 0.000 0.253 56 G HA3 -0.186 3.775 3.960 0.001 0.000 0.253 56 G C 0.572 175.477 174.900 0.008 0.000 0.979 56 G CA 0.918 45.989 45.100 -0.047 0.000 0.641 56 G HN 2.111 nan 8.290 nan 0.000 0.530 57 S N -0.334 115.291 115.700 -0.126 0.000 2.669 57 S HA 0.878 5.349 4.470 0.001 0.000 0.270 57 S C 0.172 174.828 174.600 0.093 0.000 1.225 57 S CA 0.739 58.935 58.200 -0.007 0.000 0.991 57 S CB 2.271 65.417 63.200 -0.089 0.000 0.987 57 S HN 2.049 nan 8.310 nan 0.000 0.552 58 S N -0.337 115.419 115.700 0.092 0.000 2.611 58 S HA 0.691 5.161 4.470 0.001 0.000 0.268 58 S C -1.508 173.092 174.600 -0.001 0.000 1.156 58 S CA -1.051 57.245 58.200 0.159 0.000 0.817 58 S CB 0.145 63.547 63.200 0.336 0.000 1.122 58 S HN 0.610 nan 8.310 nan 0.000 0.466 59 F N 1.193 121.322 119.950 0.299 0.000 2.458 59 F HA 0.776 5.304 4.527 0.001 0.000 0.330 59 F C 1.038 177.075 175.800 0.396 0.000 1.082 59 F CA -0.313 57.894 58.000 0.345 0.000 0.995 59 F CB 1.644 40.853 39.000 0.348 0.000 1.170 59 F HN 0.994 nan 8.300 nan 0.000 0.478 60 A N 1.369 124.595 122.820 0.677 0.000 2.448 60 A HA 0.320 4.641 4.320 0.001 0.000 0.239 60 A C 0.155 178.153 177.584 0.690 0.000 1.080 60 A CA -0.453 51.923 52.037 0.564 0.000 0.779 60 A CB -0.166 19.119 19.000 0.475 0.000 1.026 60 A HN 0.718 nan 8.150 nan 0.000 0.499 61 S N 2.125 118.089 115.700 0.440 0.000 2.546 61 S HA 0.370 4.841 4.470 0.001 0.000 0.290 61 S C 0.128 174.892 174.600 0.274 0.000 1.290 61 S CA 0.298 58.666 58.200 0.280 0.000 1.069 61 S CB -0.368 62.928 63.200 0.161 0.000 0.846 61 S HN 0.910 nan 8.310 nan 0.000 0.495 62 H N 0.274 119.317 119.070 -0.046 0.000 2.990 62 H HA 0.618 5.175 4.556 0.002 0.000 0.336 62 H C -1.585 173.601 175.328 -0.237 0.000 1.306 62 H CA -1.187 54.662 56.048 -0.332 0.000 1.118 62 H CB 0.623 29.780 29.762 -1.008 0.000 1.856 62 H HN 0.453 nan 8.280 nan 0.000 0.538 63 I N 1.434 121.875 120.570 -0.216 0.000 2.608 63 I HA 0.192 4.363 4.170 0.001 0.000 0.295 63 I C -0.173 175.848 176.117 -0.160 0.000 1.049 63 I CA -0.749 60.442 61.300 -0.182 0.000 1.063 63 I CB 2.246 40.185 38.000 -0.102 0.000 1.248 63 I HN 0.454 nan 8.210 nan 0.000 0.424 64 H N 4.797 123.755 119.070 -0.187 0.000 2.723 64 H HA 0.219 4.776 4.556 0.001 0.000 0.294 64 H C 0.649 175.939 175.328 -0.063 0.000 1.079 64 H CA -0.177 55.810 56.048 -0.101 0.000 1.411 64 H CB 1.774 31.445 29.762 -0.152 0.000 1.439 64 H HN 0.832 nan 8.280 nan 0.000 0.474 65 A N 3.675 126.516 122.820 0.035 0.000 2.015 65 A HA 0.064 4.385 4.320 0.001 0.000 0.219 65 A C 1.372 178.999 177.584 0.071 0.000 1.163 65 A CA 1.198 53.263 52.037 0.047 0.000 0.646 65 A CB 0.175 19.206 19.000 0.051 0.000 0.806 65 A HN 0.719 nan 8.150 nan 0.000 0.448 66 G N -1.758 107.103 108.800 0.102 0.000 2.766 66 G HA2 0.547 4.507 3.960 0.001 0.000 0.288 66 G HA3 0.547 4.507 3.960 0.001 0.000 0.288 66 G C -3.275 171.653 174.900 0.047 0.000 1.408 66 G CA -1.340 43.811 45.100 0.085 0.000 0.852 66 G HN -0.030 nan 8.290 nan 0.000 0.487 67 P HA 0.347 nan 4.420 nan 0.000 0.268 67 P C -0.048 177.156 177.300 -0.161 0.000 1.205 67 P CA 0.230 63.210 63.100 -0.200 0.000 0.771 67 P CB 1.549 33.205 31.700 -0.074 0.000 0.858 68 G N 1.729 110.318 108.800 -0.351 0.000 2.638 68 G HA2 0.494 4.455 3.960 0.001 0.000 0.302 68 G HA3 0.494 4.455 3.960 0.001 0.000 0.302 68 G C -1.449 173.240 174.900 -0.352 0.000 1.365 68 G CA -0.523 44.401 45.100 -0.293 0.000 0.987 68 G HN 0.440 nan 8.290 nan 0.000 0.495 69 E N 0.169 120.219 120.200 -0.250 0.000 2.234 69 E HA 0.436 4.787 4.350 0.001 0.000 0.266 69 E C -1.426 175.125 176.600 -0.081 0.000 0.877 69 E CA -0.746 55.559 56.400 -0.158 0.000 0.758 69 E CB 2.395 32.171 29.700 0.126 0.000 1.170 69 E HN 0.606 nan 8.360 nan 0.000 0.415 70 Y N 0.584 120.815 120.300 -0.115 0.000 2.562 70 Y HA 0.636 5.187 4.550 0.001 0.000 0.343 70 Y C -1.480 174.605 175.900 0.308 0.000 1.025 70 Y CA -1.741 56.423 58.100 0.108 0.000 1.082 70 Y CB 1.179 39.674 38.460 0.058 0.000 1.264 70 Y HN 0.505 nan 8.280 nan 0.000 0.478 71 F N 5.020 125.311 119.950 0.568 0.000 2.513 71 F HA 0.471 4.998 4.527 0.001 0.000 0.358 71 F C -1.569 174.531 175.800 0.500 0.000 1.118 71 F CA -1.427 56.855 58.000 0.469 0.000 1.037 71 F CB 0.957 40.175 39.000 0.364 0.000 1.276 71 F HN 0.643 nan 8.300 nan 0.000 0.446 72 L N 7.164 128.821 121.223 0.723 0.000 2.342 72 L HA 0.232 4.573 4.340 0.001 0.000 0.285 72 L C 1.098 178.075 176.870 0.179 0.000 1.095 72 L CA 0.485 55.562 54.840 0.395 0.000 0.843 72 L CB 0.909 43.166 42.059 0.330 0.000 1.201 72 L HN 0.732 nan 8.230 nan 0.000 0.445 73 T N 1.125 115.641 114.554 -0.062 0.000 3.051 73 T HA 0.135 4.486 4.350 0.001 0.000 0.255 73 T C 0.715 175.406 174.700 -0.015 0.000 1.085 73 T CA 0.155 62.137 62.100 -0.198 0.000 1.109 73 T CB 0.049 68.699 68.868 -0.363 0.000 0.921 73 T HN 0.475 nan 8.240 nan 0.000 0.488 74 K N 0.086 120.511 120.400 0.041 0.000 2.523 74 K HA 0.499 4.820 4.320 0.001 0.000 0.257 74 K C 0.210 176.854 176.600 0.074 0.000 0.932 74 K CA 0.063 56.380 56.287 0.050 0.000 0.812 74 K CB 1.630 34.140 32.500 0.017 0.000 1.326 74 K HN 0.338 nan 8.250 nan 0.000 0.433 75 G N 2.805 111.644 108.800 0.066 0.000 2.512 75 G HA2 -0.237 3.724 3.960 0.001 0.000 0.240 75 G HA3 -0.237 3.724 3.960 0.001 0.000 0.240 75 G C -1.187 173.726 174.900 0.021 0.000 1.246 75 G CA 0.185 45.316 45.100 0.052 0.000 0.919 75 G HN 0.741 nan 8.290 nan 0.000 0.577 76 K N -0.760 119.623 120.400 -0.028 0.000 2.502 76 K HA 0.703 5.024 4.320 0.001 0.000 0.257 76 K C -1.088 175.410 176.600 -0.169 0.000 0.938 76 K CA -0.840 55.331 56.287 -0.194 0.000 0.819 76 K CB 1.706 34.004 32.500 -0.336 0.000 1.333 76 K HN 1.029 nan 8.250 nan 0.000 0.434 77 M N 3.146 122.569 119.600 -0.295 0.000 2.324 77 M HA 0.311 4.792 4.480 0.001 0.000 0.288 77 M C -1.740 174.302 176.300 -0.429 0.000 1.097 77 M CA -0.356 54.661 55.300 -0.470 0.000 0.928 77 M CB 2.212 34.500 32.600 -0.519 0.000 1.648 77 M HN 0.611 nan 8.290 nan 0.000 0.460 78 E N 4.254 124.198 120.200 -0.427 0.000 2.109 78 E HA 0.480 4.831 4.350 0.001 0.000 0.278 78 E C -0.826 175.580 176.600 -0.323 0.000 0.954 78 E CA -0.727 55.511 56.400 -0.269 0.000 0.779 78 E CB 1.904 31.527 29.700 -0.127 0.000 1.093 78 E HN 0.551 nan 8.360 nan 0.000 0.401 79 V N 0.551 120.290 119.914 -0.292 0.000 2.628 79 V HA 0.502 4.623 4.120 0.001 0.000 0.306 79 V C 0.354 176.318 176.094 -0.216 0.000 1.045 79 V CA -1.065 61.020 62.300 -0.358 0.000 0.905 79 V CB 1.504 33.072 31.823 -0.425 0.000 0.997 79 V HN 0.808 nan 8.190 nan 0.000 0.436 80 R N 2.590 122.971 120.500 -0.199 0.000 3.641 80 R HA -0.173 4.168 4.340 0.001 0.000 0.286 80 R C 1.221 177.487 176.300 -0.057 0.000 1.153 80 R CA 0.895 56.961 56.100 -0.057 0.000 0.775 80 R CB -1.764 28.532 30.300 -0.007 0.000 1.215 80 R HN 2.231 nan 8.270 nan 0.000 0.474 81 G N -1.905 106.848 108.800 -0.079 0.000 2.175 81 G HA2 -0.075 3.886 3.960 0.001 0.000 0.244 81 G HA3 -0.075 3.886 3.960 0.001 0.000 0.244 81 G C 0.622 175.483 174.900 -0.064 0.000 0.982 81 G CA 0.155 45.216 45.100 -0.065 0.000 0.641 81 G HN 1.455 nan 8.290 nan 0.000 0.527 82 G N -0.121 108.635 108.800 -0.073 0.000 2.758 82 G HA2 0.253 4.214 3.960 0.001 0.000 0.686 82 G HA3 0.253 4.214 3.960 0.001 0.000 0.686 82 G C 0.603 175.488 174.900 -0.025 0.000 1.389 82 G CA 0.717 45.784 45.100 -0.056 0.000 0.845 82 G HN 1.602 nan 8.290 nan 0.000 0.572 83 E N 0.462 120.660 120.200 -0.002 0.000 2.333 83 E HA -0.199 4.151 4.350 0.001 0.000 0.198 83 E C 1.952 178.559 176.600 0.010 0.000 1.007 83 E CA 2.055 58.465 56.400 0.016 0.000 0.845 83 E CB -0.123 29.603 29.700 0.044 0.000 0.766 83 E HN 0.667 nan 8.360 nan 0.000 0.507 84 Q N 0.926 120.728 119.800 0.004 0.000 2.224 84 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 84 Q C 0.626 176.621 176.000 -0.008 0.000 0.970 84 Q CA 1.570 57.373 55.803 -0.001 0.000 0.865 84 Q CB 0.216 28.951 28.738 -0.006 0.000 0.922 84 Q HN 0.418 nan 8.270 nan 0.000 0.445 85 E N -1.828 118.363 120.200 -0.014 0.000 2.869 85 E HA 0.304 4.655 4.350 0.001 0.000 0.207 85 E C 0.039 176.632 176.600 -0.012 0.000 0.986 85 E CA 0.198 56.589 56.400 -0.016 0.000 1.131 85 E CB 0.818 30.502 29.700 -0.027 0.000 1.098 85 E HN 0.403 nan 8.360 nan 0.000 0.459 86 G N 0.686 109.483 108.800 -0.005 0.000 2.148 86 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 86 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 86 G C 0.511 175.409 174.900 -0.002 0.000 0.981 86 G CA -0.033 45.066 45.100 -0.001 0.000 0.670 86 G HN 0.521 nan 8.290 nan 0.000 0.528 87 G N -0.937 107.857 108.800 -0.009 0.000 2.940 87 G HA2 0.728 4.689 3.960 0.001 0.000 0.164 87 G HA3 0.728 4.689 3.960 0.001 0.000 0.164 87 G C -0.177 174.718 174.900 -0.009 0.000 1.326 87 G CA 0.488 45.579 45.100 -0.016 0.000 1.020 87 G HN 0.947 nan 8.290 nan 0.000 0.586 88 S N -1.301 114.384 115.700 -0.025 0.000 2.548 88 S HA 0.648 5.119 4.470 0.001 0.000 0.286 88 S C -0.935 173.646 174.600 -0.032 0.000 1.098 88 S CA -0.414 57.785 58.200 -0.002 0.000 0.930 88 S CB 2.052 65.266 63.200 0.023 0.000 1.070 88 S HN 0.478 nan 8.310 nan 0.000 0.480 89 T N 2.485 117.045 114.554 0.010 0.000 2.864 89 T HA 0.596 4.947 4.350 0.001 0.000 0.310 89 T C -0.223 174.477 174.700 -0.000 0.000 1.040 89 T CA -0.350 61.722 62.100 -0.045 0.000 0.977 89 T CB 0.942 69.812 68.868 0.003 0.000 0.976 89 T HN 0.716 nan 8.240 nan 0.000 0.459 90 A N 3.666 126.435 122.820 -0.084 0.000 2.328 90 A HA 0.716 5.037 4.320 0.001 0.000 0.284 90 A C -1.123 176.407 177.584 -0.090 0.000 1.160 90 A CA -0.394 51.663 52.037 0.033 0.000 0.818 90 A CB 0.229 19.277 19.000 0.081 0.000 1.087 90 A HN 0.782 nan 8.150 nan 0.000 0.504 91 Y N 1.040 121.395 120.300 0.092 0.000 2.364 91 Y HA 0.523 5.073 4.550 0.000 0.000 0.340 91 Y C 0.727 176.704 175.900 0.129 0.000 0.975 91 Y CA -0.355 57.799 58.100 0.090 0.000 1.089 91 Y CB 1.844 40.347 38.460 0.072 0.000 1.192 91 Y HN 0.849 nan 8.280 nan 0.000 0.454 92 A N 5.707 128.676 122.820 0.247 0.000 2.440 92 A HA 0.448 4.769 4.320 0.001 0.000 0.251 92 A C -2.238 175.478 177.584 0.220 0.000 1.089 92 A CA -1.099 51.075 52.037 0.229 0.000 0.779 92 A CB -0.453 18.643 19.000 0.160 0.000 1.022 92 A HN 0.512 nan 8.150 nan 0.000 0.492 93 P HA 0.472 nan 4.420 nan 0.000 0.292 93 P C -0.740 176.770 177.300 0.350 0.000 1.287 93 P CA -0.177 63.128 63.100 0.341 0.000 0.800 93 P CB 1.421 33.343 31.700 0.371 0.000 0.945 94 S N 2.111 118.076 115.700 0.442 0.000 2.596 94 S HA 0.598 5.069 4.470 0.001 0.000 0.270 94 S C -1.553 173.306 174.600 0.432 0.000 1.155 94 S CA -0.766 57.652 58.200 0.362 0.000 0.827 94 S CB 1.649 65.038 63.200 0.315 0.000 1.130 94 S HN 0.528 nan 8.310 nan 0.000 0.467 95 Y N 0.198 120.557 120.300 0.097 0.000 2.524 95 Y HA 0.789 5.339 4.550 0.001 0.000 0.344 95 Y C -0.267 175.406 175.900 -0.379 0.000 1.012 95 Y CA -0.115 57.921 58.100 -0.106 0.000 1.068 95 Y CB 1.870 40.234 38.460 -0.159 0.000 1.249 95 Y HN 1.239 nan 8.280 nan 0.000 0.468 96 G N 3.304 110.882 108.800 -2.038 0.000 2.719 96 G HA2 0.443 4.404 3.960 0.001 0.000 0.298 96 G HA3 0.443 4.404 3.960 0.001 0.000 0.298 96 G C -2.623 171.421 174.900 -1.427 0.000 1.411 96 G CA -0.727 43.337 45.100 -1.726 0.000 0.991 96 G HN 0.590 nan 8.290 nan 0.000 0.509 97 F N 1.994 121.476 119.950 -0.780 0.000 2.375 97 F HA 0.569 5.096 4.527 -0.000 0.000 0.361 97 F C -0.386 175.278 175.800 -0.227 0.000 1.117 97 F CA -0.926 56.835 58.000 -0.398 0.000 1.037 97 F CB 1.747 40.668 39.000 -0.132 0.000 1.192 97 F HN 0.205 nan 8.300 nan 0.000 0.452 98 E N 4.784 124.583 120.200 -0.669 0.000 2.063 98 E HA 0.179 4.530 4.350 0.001 0.000 0.265 98 E C -0.221 175.907 176.600 -0.787 0.000 0.919 98 E CA -0.239 55.836 56.400 -0.542 0.000 0.756 98 E CB 1.327 30.791 29.700 -0.393 0.000 1.120 98 E HN 0.668 nan 8.360 nan 0.000 0.414 99 S N 1.752 117.063 115.700 -0.648 0.000 2.596 99 S HA 0.104 4.575 4.470 0.001 0.000 0.260 99 S C 0.665 175.130 174.600 -0.225 0.000 1.336 99 S CA -0.702 57.224 58.200 -0.458 0.000 0.993 99 S CB 1.097 64.249 63.200 -0.079 0.000 0.923 99 S HN 0.310 nan 8.310 nan 0.000 0.567 100 S N 0.518 116.158 115.700 -0.101 0.000 2.546 100 S HA 0.423 4.894 4.470 0.001 0.000 0.290 100 S C 1.372 175.958 174.600 -0.024 0.000 1.262 100 S CA 0.538 58.724 58.200 -0.023 0.000 1.083 100 S CB -1.147 62.066 63.200 0.021 0.000 0.859 100 S HN 2.190 nan 8.310 nan 0.000 0.495 101 G N 2.926 111.713 108.800 -0.023 0.000 2.179 101 G HA2 -0.090 3.871 3.960 0.001 0.000 0.220 101 G HA3 -0.090 3.871 3.960 0.001 0.000 0.220 101 G C 0.258 175.114 174.900 -0.074 0.000 0.990 101 G CA -0.077 45.003 45.100 -0.034 0.000 0.646 101 G HN 1.550 nan 8.290 nan 0.000 0.517 102 A N 0.304 123.048 122.820 -0.126 0.000 2.524 102 A HA 0.567 4.888 4.320 0.001 0.000 0.250 102 A C 0.281 177.696 177.584 -0.281 0.000 1.078 102 A CA 0.652 52.559 52.037 -0.218 0.000 0.761 102 A CB 0.490 19.262 19.000 -0.380 0.000 1.012 102 A HN 1.575 nan 8.150 nan 0.000 0.500 103 L N 4.003 125.121 121.223 -0.175 0.000 2.257 103 L HA 0.389 4.730 4.340 0.001 0.000 0.290 103 L C -0.323 176.514 176.870 -0.057 0.000 1.044 103 L CA 0.201 54.951 54.840 -0.151 0.000 0.810 103 L CB 0.311 42.328 42.059 -0.070 0.000 1.193 103 L HN 0.691 nan 8.230 nan 0.000 0.425 104 H N 4.517 123.411 119.070 -0.293 0.000 2.539 104 H HA 0.273 4.829 4.556 0.001 0.000 0.247 104 H C 1.076 176.237 175.328 -0.278 0.000 1.363 104 H CA -0.164 55.682 56.048 -0.335 0.000 1.371 104 H CB 1.201 30.651 29.762 -0.520 0.000 1.438 104 H HN 0.943 nan 8.280 nan 0.000 0.523 105 G N 1.876 110.667 108.800 -0.016 0.000 2.422 105 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 105 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 105 G C 0.790 175.730 174.900 0.067 0.000 1.146 105 G CA 0.597 45.705 45.100 0.013 0.000 0.769 105 G HN 0.450 nan 8.290 nan 0.000 0.547 106 K N 0.510 120.944 120.400 0.057 0.000 3.072 106 K HA 0.134 4.454 4.320 0.001 0.000 0.216 106 K C -0.909 175.735 176.600 0.074 0.000 1.253 106 K CA -0.278 56.072 56.287 0.105 0.000 0.891 106 K CB 0.093 32.626 32.500 0.056 0.000 1.224 106 K HN 0.038 nan 8.250 nan 0.000 0.570 107 T N 2.744 117.346 114.554 0.080 0.000 2.831 107 T HA 0.028 4.379 4.350 0.001 0.000 0.291 107 T C -0.526 174.112 174.700 -0.102 0.000 0.981 107 T CA 0.605 62.645 62.100 -0.100 0.000 1.174 107 T CB -0.219 68.607 68.868 -0.071 0.000 0.929 107 T HN 0.269 nan 8.240 nan 0.000 0.532 108 F N 3.788 123.438 119.950 -0.499 0.000 2.546 108 F HA 0.631 5.159 4.527 0.001 0.000 0.320 108 F C -1.413 173.919 175.800 -0.780 0.000 1.076 108 F CA -2.014 55.708 58.000 -0.462 0.000 0.928 108 F CB 1.245 40.110 39.000 -0.224 0.000 1.189 108 F HN 0.428 nan 8.300 nan 0.000 0.465 109 F N 6.267 125.656 119.950 -0.935 0.000 2.366 109 F HA 0.399 4.928 4.527 0.002 0.000 0.366 109 F C -2.022 173.208 175.800 -0.951 0.000 1.096 109 F CA -1.946 55.639 58.000 -0.692 0.000 1.060 109 F CB 1.164 39.918 39.000 -0.411 0.000 1.282 109 F HN 0.309 nan 8.300 nan 0.000 0.450 110 P HA -0.053 nan 4.420 nan 0.000 0.223 110 P C 0.099 177.336 177.300 -0.107 0.000 1.151 110 P CA 0.936 63.913 63.100 -0.206 0.000 0.787 110 P CB 0.741 32.452 31.700 0.017 0.000 0.788 111 V N -1.244 118.616 119.914 -0.091 0.000 3.102 111 V HA 0.202 4.323 4.120 0.001 0.000 0.312 111 V C -0.178 175.896 176.094 -0.033 0.000 1.135 111 V CA -1.285 60.992 62.300 -0.039 0.000 1.022 111 V CB 2.457 34.272 31.823 -0.013 0.000 1.056 111 V HN -0.182 nan 8.190 nan 0.000 0.436 112 E N 1.291 121.472 120.200 -0.032 0.000 2.415 112 E HA 0.286 4.637 4.350 0.001 0.000 0.263 112 E C -0.632 175.949 176.600 -0.031 0.000 0.995 112 E CA 0.274 56.645 56.400 -0.048 0.000 0.915 112 E CB 0.543 30.217 29.700 -0.043 0.000 0.951 112 E HN 0.694 nan 8.360 nan 0.000 0.449 113 S N 3.061 118.724 115.700 -0.060 0.000 2.806 113 S HA 0.462 4.932 4.470 0.001 0.000 0.306 113 S C -1.201 173.379 174.600 -0.033 0.000 1.167 113 S CA -0.856 57.339 58.200 -0.009 0.000 0.847 113 S CB 1.927 65.190 63.200 0.104 0.000 1.216 113 S HN 0.607 nan 8.310 nan 0.000 0.532 114 Q N 0.352 120.192 119.800 0.067 0.000 2.352 114 Q HA 0.580 4.921 4.340 0.001 0.000 0.270 114 Q C -2.211 173.941 176.000 0.254 0.000 1.006 114 Q CA -0.702 55.154 55.803 0.088 0.000 0.880 114 Q CB 1.337 30.082 28.738 0.012 0.000 1.392 114 Q HN 0.721 nan 8.270 nan 0.000 0.401 115 F N 1.270 121.303 119.950 0.139 0.000 2.608 115 F HA 0.619 5.147 4.527 0.002 0.000 0.309 115 F C -2.224 173.792 175.800 0.359 0.000 1.103 115 F CA -1.048 57.079 58.000 0.211 0.000 0.954 115 F CB 1.074 40.180 39.000 0.177 0.000 1.267 115 F HN 0.526 nan 8.300 nan 0.000 0.444 116 Y N 5.111 125.570 120.300 0.265 0.000 2.361 116 Y HA 0.777 5.328 4.550 0.001 0.000 0.332 116 Y C -0.997 175.100 175.900 0.327 0.000 1.101 116 Y CA -1.206 57.011 58.100 0.195 0.000 1.137 116 Y CB 1.757 40.312 38.460 0.158 0.000 1.207 116 Y HN 1.017 nan 8.280 nan 0.000 0.463 117 M N 5.229 124.659 119.600 -0.284 0.000 2.413 117 M HA 0.364 4.845 4.480 0.001 0.000 0.287 117 M C -1.635 174.237 176.300 -0.713 0.000 1.186 117 M CA -0.394 54.714 55.300 -0.320 0.000 0.927 117 M CB 2.104 34.621 32.600 -0.138 0.000 1.715 117 M HN 0.789 nan 8.290 nan 0.000 0.478 118 T N 0.754 114.922 114.554 -0.643 0.000 2.824 118 T HA 0.767 5.118 4.350 0.001 0.000 0.280 118 T C -0.971 173.296 174.700 -0.723 0.000 0.995 118 T CA -0.461 61.331 62.100 -0.514 0.000 1.009 118 T CB 0.704 69.469 68.868 -0.172 0.000 0.955 118 T HN 0.385 nan 8.240 nan 0.000 0.452 119 F N 1.768 121.469 119.950 -0.415 0.000 2.520 119 F HA 0.635 5.163 4.527 0.001 0.000 0.322 119 F C -0.498 175.166 175.800 -0.227 0.000 1.103 119 F CA -1.514 56.218 58.000 -0.447 0.000 0.926 119 F CB 1.885 40.280 39.000 -1.009 0.000 1.154 119 F HN 0.459 nan 8.300 nan 0.000 0.453 120 L N 3.236 124.543 121.223 0.140 0.000 2.294 120 L HA 0.868 5.209 4.340 0.001 0.000 0.283 120 L C 0.040 177.061 176.870 0.253 0.000 1.015 120 L CA 0.114 55.068 54.840 0.191 0.000 0.831 120 L CB 0.438 42.578 42.059 0.135 0.000 1.217 120 L HN 0.861 nan 8.230 nan 0.000 0.420 121 G N 5.064 114.079 108.800 0.357 0.000 2.698 121 G HA2 -0.107 3.854 3.960 0.001 0.000 0.225 121 G HA3 -0.107 3.854 3.960 0.001 0.000 0.225 121 G C -3.117 172.043 174.900 0.433 0.000 1.345 121 G CA -0.431 44.868 45.100 0.331 0.000 0.871 121 G HN 0.645 nan 8.290 nan 0.000 0.540 122 P HA 0.629 nan 4.420 nan 0.000 0.283 122 P C -0.421 176.914 177.300 0.059 0.000 1.278 122 P CA -0.675 62.537 63.100 0.186 0.000 0.834 122 P CB 1.129 32.859 31.700 0.051 0.000 1.150 123 L N 1.843 123.043 121.223 -0.040 0.000 2.280 123 L HA 0.375 4.716 4.340 0.001 0.000 0.287 123 L C 0.227 176.944 176.870 -0.255 0.000 1.023 123 L CA -0.624 54.034 54.840 -0.302 0.000 0.819 123 L CB 0.701 42.440 42.059 -0.534 0.000 1.212 123 L HN 0.206 nan 8.230 nan 0.000 0.420 124 N N 3.813 122.387 118.700 -0.210 0.000 2.437 124 N HA 0.285 5.026 4.740 0.001 0.000 0.243 124 N C -0.684 174.768 175.510 -0.097 0.000 1.041 124 N CA -0.095 52.909 53.050 -0.076 0.000 0.940 124 N CB 0.637 39.107 38.487 -0.028 0.000 1.133 124 N HN 0.265 nan 8.380 nan 0.000 0.506 125 F N 2.530 122.551 119.950 0.118 0.000 2.456 125 F HA 0.320 4.848 4.527 0.002 0.000 0.358 125 F C 1.340 177.228 175.800 0.147 0.000 1.095 125 F CA -0.710 57.414 58.000 0.207 0.000 1.216 125 F CB 0.485 39.697 39.000 0.354 0.000 1.125 125 F HN 0.290 nan 8.300 nan 0.000 0.549 126 I N -0.273 120.448 120.570 0.251 0.000 2.750 126 I HA 0.617 4.788 4.170 0.001 0.000 0.308 126 I C -0.612 175.589 176.117 0.141 0.000 1.016 126 I CA -1.199 60.193 61.300 0.153 0.000 1.098 126 I CB 1.811 39.860 38.000 0.081 0.000 1.279 126 I HN 0.476 nan 8.210 nan 0.000 0.454 127 D N 1.573 122.028 120.400 0.092 0.000 2.425 127 D HA 0.046 4.687 4.640 0.001 0.000 0.274 127 D C 0.573 176.904 176.300 0.052 0.000 1.242 127 D CA -0.195 53.844 54.000 0.065 0.000 1.060 127 D CB 0.337 41.162 40.800 0.042 0.000 1.112 127 D HN 0.639 nan 8.370 nan 0.000 0.561 128 D N -1.554 118.867 120.400 0.036 0.000 2.219 128 D HA -0.107 4.534 4.640 0.001 0.000 0.205 128 D C 0.746 177.059 176.300 0.021 0.000 0.970 128 D CA 0.652 54.668 54.000 0.027 0.000 0.851 128 D CB -0.016 40.795 40.800 0.018 0.000 0.943 128 D HN 0.271 nan 8.370 nan 0.000 0.488 129 N N -0.392 118.320 118.700 0.021 0.000 2.412 129 N HA 0.033 4.773 4.740 0.001 0.000 0.184 129 N C 1.404 176.924 175.510 0.017 0.000 1.101 129 N CA 0.921 53.981 53.050 0.016 0.000 0.881 129 N CB 1.024 39.520 38.487 0.014 0.000 0.969 129 N HN 0.284 nan 8.380 nan 0.000 0.459 130 G N 0.565 109.380 108.800 0.024 0.000 2.163 130 G HA2 -0.209 3.752 3.960 0.001 0.000 0.213 130 G HA3 -0.209 3.752 3.960 0.001 0.000 0.213 130 G C -0.085 174.832 174.900 0.028 0.000 0.991 130 G CA -0.357 44.757 45.100 0.024 0.000 0.653 130 G HN 0.091 nan 8.290 nan 0.000 0.518 131 K N 0.998 121.418 120.400 0.033 0.000 2.276 131 K HA 0.453 4.774 4.320 0.001 0.000 0.283 131 K C 0.747 177.379 176.600 0.053 0.000 1.044 131 K CA -0.440 55.868 56.287 0.035 0.000 0.944 131 K CB 1.927 34.445 32.500 0.030 0.000 1.012 131 K HN 0.105 nan 8.250 nan 0.000 0.472 132 V N 5.835 125.780 119.914 0.052 0.000 2.450 132 V HA -0.029 4.092 4.120 0.001 0.000 0.281 132 V C 1.635 177.779 176.094 0.083 0.000 1.019 132 V CA 0.298 62.642 62.300 0.073 0.000 1.062 132 V CB -0.367 31.489 31.823 0.054 0.000 0.979 132 V HN 0.686 nan 8.190 nan 0.000 0.477 133 I N 2.194 122.839 120.570 0.125 0.000 4.057 133 I HA 0.716 4.887 4.170 0.001 0.000 0.334 133 I C 0.642 176.848 176.117 0.147 0.000 1.308 133 I CA 0.166 61.533 61.300 0.112 0.000 1.125 133 I CB 0.454 38.513 38.000 0.098 0.000 1.034 133 I HN 0.549 nan 8.210 nan 0.000 0.401 134 A N 0.743 123.684 122.820 0.202 0.000 2.534 134 A HA 0.509 4.830 4.320 0.001 0.000 0.300 134 A C -0.768 176.929 177.584 0.188 0.000 1.054 134 A CA -0.320 51.840 52.037 0.206 0.000 0.858 134 A CB 0.967 20.172 19.000 0.341 0.000 1.333 134 A HN 0.082 nan 8.150 nan 0.000 0.391 135 S N 3.152 118.894 115.700 0.070 0.000 2.434 135 S HA 0.547 5.018 4.470 0.001 0.000 0.318 135 S C -0.268 174.299 174.600 -0.054 0.000 1.062 135 S CA -0.490 57.723 58.200 0.022 0.000 1.116 135 S CB -0.488 62.711 63.200 -0.003 0.000 0.977 135 S HN 0.489 nan 8.310 nan 0.000 0.480 136 I N 5.265 125.803 120.570 -0.053 0.000 2.297 136 I HA 0.414 4.585 4.170 0.001 0.000 0.291 136 I C 1.046 177.005 176.117 -0.263 0.000 1.033 136 I CA -0.205 60.973 61.300 -0.203 0.000 1.253 136 I CB 0.256 38.126 38.000 -0.217 0.000 1.396 136 I HN 0.667 nan 8.210 nan 0.000 0.476 137 G N 6.192 114.735 108.800 -0.428 0.000 3.075 137 G HA2 0.339 4.300 3.960 0.001 0.000 0.253 137 G HA3 0.339 4.300 3.960 0.001 0.000 0.253 137 G C 0.782 175.029 174.900 -1.089 0.000 1.353 137 G CA -0.484 44.302 45.100 -0.524 0.000 1.051 137 G HN 0.672 nan 8.290 nan 0.000 0.553 138 W N -0.350 120.369 121.300 -0.968 0.000 2.321 138 W HA -0.076 4.584 4.660 0.001 0.000 0.306 138 W C 1.783 178.039 176.519 -0.440 0.000 1.217 138 W CA 1.823 58.695 57.345 -0.788 0.000 1.257 138 W CB -1.297 28.010 29.460 -0.256 0.000 1.145 138 W HN 0.451 nan 8.180 nan 0.000 0.509 139 A N 1.523 123.366 122.820 -1.627 0.000 1.930 139 A HA -0.184 4.136 4.320 0.001 0.000 0.217 139 A C 1.876 179.059 177.584 -0.669 0.000 1.175 139 A CA 2.051 53.257 52.037 -1.386 0.000 0.627 139 A CB -0.717 17.338 19.000 -1.574 0.000 0.815 139 A HN 0.302 nan 8.150 nan 0.000 0.443 140 E N 0.072 119.906 120.200 -0.610 0.000 2.107 140 E HA 0.065 4.415 4.350 0.001 0.000 0.191 140 E C 2.204 178.597 176.600 -0.345 0.000 0.982 140 E CA 1.200 57.351 56.400 -0.416 0.000 0.809 140 E CB -0.466 28.993 29.700 -0.400 0.000 0.756 140 E HN 0.553 nan 8.360 nan 0.000 0.459 141 A N 0.769 123.318 122.820 -0.451 0.000 1.902 141 A HA -0.269 4.052 4.320 0.001 0.000 0.217 141 A C 2.183 179.817 177.584 0.084 0.000 1.181 141 A CA 1.775 53.679 52.037 -0.222 0.000 0.623 141 A CB -0.550 18.137 19.000 -0.522 0.000 0.818 141 A HN 0.293 nan 8.150 nan 0.000 0.443 142 Q N -0.556 119.232 119.800 -0.021 0.000 2.119 142 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 142 Q C 1.999 178.072 176.000 0.122 0.000 0.972 142 Q CA 1.537 57.411 55.803 0.118 0.000 0.847 142 Q CB -0.515 28.286 28.738 0.105 0.000 0.903 142 Q HN 0.550 nan 8.270 nan 0.000 0.433 143 G N 0.321 109.115 108.800 -0.010 0.000 2.418 143 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 143 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 143 G C 1.443 176.358 174.900 0.025 0.000 1.158 143 G CA 0.794 45.880 45.100 -0.022 0.000 0.771 143 G HN 0.490 nan 8.290 nan 0.000 0.545 144 A N 0.054 122.910 122.820 0.061 0.000 1.969 144 A HA -0.002 4.318 4.320 0.001 0.000 0.218 144 A C 2.142 179.881 177.584 0.257 0.000 1.169 144 A CA 1.404 53.506 52.037 0.108 0.000 0.635 144 A CB -0.653 18.380 19.000 0.053 0.000 0.810 144 A HN 0.628 nan 8.150 nan 0.000 0.445 145 W N 0.640 122.041 121.300 0.168 0.000 2.407 145 W HA -0.110 4.551 4.660 0.001 0.000 0.305 145 W C 1.513 178.022 176.519 -0.016 0.000 1.196 145 W CA 1.451 58.837 57.345 0.067 0.000 1.311 145 W CB -0.317 29.087 29.460 -0.094 0.000 1.135 145 W HN 0.279 nan 8.180 nan 0.000 0.514 146 L N 1.087 122.264 121.223 -0.077 0.000 2.056 146 L HA -0.167 4.173 4.340 0.001 0.000 0.207 146 L C 2.916 179.673 176.870 -0.188 0.000 1.078 146 L CA 1.328 56.051 54.840 -0.195 0.000 0.749 146 L CB -1.377 40.664 42.059 -0.029 0.000 0.901 146 L HN -0.057 nan 8.230 nan 0.000 0.433 147 A N 0.175 122.934 122.820 -0.101 0.000 1.865 147 A HA -0.205 4.116 4.320 0.001 0.000 0.217 147 A C 1.888 179.403 177.584 -0.116 0.000 1.191 147 A CA 2.175 54.160 52.037 -0.086 0.000 0.623 147 A CB -1.081 17.891 19.000 -0.047 0.000 0.826 147 A HN 0.470 nan 8.150 nan 0.000 0.444 148 T N -1.550 112.932 114.554 -0.120 0.000 3.843 148 T HA 0.440 4.791 4.350 0.001 0.000 0.227 148 T C 0.169 174.700 174.700 -0.281 0.000 1.043 148 T CA -0.351 61.674 62.100 -0.126 0.000 1.012 148 T CB -0.276 68.582 68.868 -0.017 0.000 1.279 148 T HN 0.219 nan 8.240 nan 0.000 0.730 149 K N 0.000 120.211 120.400 -0.315 0.000 2.780 149 K HA 0.000 4.321 4.320 0.001 0.000 0.191 149 K CA 0.000 56.036 56.287 -0.418 0.000 0.838 149 K CB 0.000 32.311 32.500 -0.316 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543