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 1ykl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.811 122.384 120.570 0.004 0.000 2.587 2 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 2 I C 0.532 176.652 176.117 0.004 0.000 1.134 2 I CA 0.157 61.459 61.300 0.004 0.000 1.410 2 I CB -0.472 37.530 38.000 0.004 0.000 1.392 2 I HN 0.207 nan 8.210 nan 0.000 0.545 3 E N 5.894 126.096 120.200 0.003 0.000 2.166 3 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 3 E C -0.463 176.139 176.600 0.004 0.000 0.941 3 E CA -0.862 55.540 56.400 0.003 0.000 0.784 3 E CB 2.229 31.931 29.700 0.003 0.000 1.115 3 E HN 0.193 nan 8.360 nan 0.000 0.399 4 L N 1.587 122.812 121.223 0.004 0.000 2.440 4 L HA 0.422 4.762 4.340 -0.000 0.000 0.262 4 L C 0.223 177.095 176.870 0.004 0.000 1.072 4 L CA -0.832 54.010 54.840 0.004 0.000 0.798 4 L CB 0.287 42.349 42.059 0.005 0.000 1.307 4 L HN 0.470 nan 8.230 nan 0.000 0.475 5 L N 2.622 123.848 121.223 0.004 0.000 2.514 5 L HA 0.152 4.492 4.340 -0.000 0.000 0.280 5 L C -1.769 175.103 176.870 0.004 0.000 1.223 5 L CA -1.312 53.530 54.840 0.003 0.000 0.864 5 L CB -0.513 41.548 42.059 0.003 0.000 1.118 5 L HN 0.477 nan 8.230 nan 0.000 0.494 6 P HA 0.103 nan 4.420 nan 0.000 0.279 6 P C -0.633 176.671 177.300 0.006 0.000 1.239 6 P CA -0.530 62.572 63.100 0.005 0.000 0.789 6 P CB 0.908 32.609 31.700 0.003 0.000 0.933 7 E N 1.168 121.373 120.200 0.008 0.000 2.398 7 E HA 0.058 4.407 4.350 -0.000 0.000 0.263 7 E C -0.426 176.181 176.600 0.012 0.000 1.046 7 E CA -0.213 56.194 56.400 0.012 0.000 0.908 7 E CB 0.417 30.127 29.700 0.017 0.000 0.963 7 E HN 0.327 nan 8.360 nan 0.000 0.431 8 T N 6.067 120.628 114.554 0.013 0.000 2.822 8 T HA 0.068 4.418 4.350 -0.000 0.000 0.288 8 T C -2.165 172.546 174.700 0.018 0.000 0.991 8 T CA -0.830 61.277 62.100 0.013 0.000 1.176 8 T CB 0.234 69.109 68.868 0.012 0.000 0.951 8 T HN 0.380 nan 8.240 nan 0.000 0.526 9 P HA 0.190 nan 4.420 nan 0.000 0.269 9 P C -0.117 177.198 177.300 0.025 0.000 1.209 9 P CA -0.361 62.747 63.100 0.014 0.000 0.776 9 P CB 0.539 32.243 31.700 0.007 0.000 0.876 10 S N 1.849 117.568 115.700 0.032 0.000 2.603 10 S HA 0.225 4.695 4.470 -0.000 0.000 0.268 10 S C -0.463 174.158 174.600 0.035 0.000 1.317 10 S CA -0.362 57.870 58.200 0.054 0.000 1.012 10 S CB -0.027 63.214 63.200 0.069 0.000 0.926 10 S HN 0.289 nan 8.310 nan 0.000 0.539 11 Q N 1.248 121.076 119.800 0.046 0.000 2.421 11 Q HA 0.282 4.622 4.340 -0.000 0.000 0.280 11 Q C -0.423 175.607 176.000 0.050 0.000 1.085 11 Q CA -0.617 55.204 55.803 0.031 0.000 0.807 11 Q CB 1.556 30.305 28.738 0.019 0.000 1.405 11 Q HN 0.783 nan 8.270 nan 0.000 0.419 12 T N -0.049 114.525 114.554 0.032 0.000 2.932 12 T HA 0.173 4.523 4.350 -0.000 0.000 0.312 12 T C 1.160 175.886 174.700 0.043 0.000 1.071 12 T CA 0.707 62.831 62.100 0.041 0.000 1.128 12 T CB 0.477 69.351 68.868 0.009 0.000 0.984 12 T HN 0.623 nan 8.240 nan 0.000 0.549 13 A N 3.592 126.455 122.820 0.071 0.000 2.121 13 A HA 0.449 4.769 4.320 -0.000 0.000 0.218 13 A C 1.444 179.005 177.584 -0.038 0.000 1.154 13 A CA 0.942 52.982 52.037 0.005 0.000 0.679 13 A CB -1.415 17.590 19.000 0.008 0.000 0.795 13 A HN 2.014 nan 8.150 nan 0.000 0.458 14 G N -1.276 107.504 108.800 -0.033 0.000 2.787 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.685 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.685 14 G C -1.214 173.598 174.900 -0.147 0.000 1.437 14 G CA -0.197 44.857 45.100 -0.077 0.000 0.872 14 G HN 0.214 nan 8.290 nan 0.000 0.566 15 P HA -0.042 nan 4.420 nan 0.000 0.230 15 P C 0.529 177.623 177.300 -0.344 0.000 1.158 15 P CA 1.420 64.296 63.100 -0.373 0.000 0.769 15 P CB 0.008 31.332 31.700 -0.627 0.000 0.807 16 Y N -1.628 118.651 120.300 -0.034 0.000 2.555 16 Y HA 0.157 4.707 4.550 -0.000 0.000 0.259 16 Y C 2.237 178.063 175.900 -0.123 0.000 1.179 16 Y CA -0.871 57.208 58.100 -0.035 0.000 1.230 16 Y CB -0.877 37.575 38.460 -0.015 0.000 1.146 16 Y HN -0.254 nan 8.280 nan 0.000 0.526 17 V N 0.332 120.159 119.914 -0.145 0.000 2.511 17 V HA -0.403 3.716 4.120 -0.000 0.000 0.257 17 V C 1.836 177.734 176.094 -0.327 0.000 1.088 17 V CA 2.509 64.622 62.300 -0.311 0.000 1.098 17 V CB -0.281 31.277 31.823 -0.441 0.000 0.674 17 V HN 0.598 nan 8.190 nan 0.000 0.470 18 H N 0.059 119.092 119.070 -0.062 0.000 2.421 18 H HA -0.124 4.432 4.556 0.000 0.000 0.298 18 H C 2.216 177.502 175.328 -0.070 0.000 1.087 18 H CA 1.897 57.919 56.048 -0.044 0.000 1.330 18 H CB -0.321 29.478 29.762 0.062 0.000 1.388 18 H HN 0.690 nan 8.280 nan 0.000 0.526 19 I N -1.439 119.175 120.570 0.073 0.000 2.454 19 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 19 I C 2.228 178.314 176.117 -0.052 0.000 1.156 19 I CA 1.894 63.196 61.300 0.003 0.000 1.433 19 I CB -0.102 37.891 38.000 -0.011 0.000 1.082 19 I HN 0.153 nan 8.210 nan 0.000 0.432 20 G N 0.630 109.373 108.800 -0.096 0.000 2.833 20 G HA2 0.322 4.282 3.960 -0.000 0.000 0.210 20 G HA3 0.322 4.282 3.960 -0.000 0.000 0.210 20 G C 1.233 176.047 174.900 -0.145 0.000 1.139 20 G CA 0.081 45.111 45.100 -0.118 0.000 0.771 20 G HN 0.429 nan 8.290 nan 0.000 0.535 21 L N -0.711 120.389 121.223 -0.205 0.000 3.217 21 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 21 L C 0.855 177.719 176.870 -0.010 0.000 1.202 21 L CA 0.190 54.909 54.840 -0.203 0.000 1.027 21 L CB 1.155 42.847 42.059 -0.611 0.000 1.427 21 L HN 0.106 nan 8.230 nan 0.000 0.600 22 A N -0.085 122.724 122.820 -0.019 0.000 3.453 22 A HA 0.469 4.789 4.320 -0.000 0.000 0.262 22 A C 0.510 177.980 177.584 -0.190 0.000 1.026 22 A CA -0.261 51.771 52.037 -0.007 0.000 0.938 22 A CB 0.025 19.267 19.000 0.404 0.000 1.246 22 A HN 0.076 nan 8.150 nan 0.000 0.546 23 L N 0.125 121.219 121.223 -0.215 0.000 2.042 23 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 23 L C 2.316 179.064 176.870 -0.204 0.000 1.076 23 L CA 2.425 57.164 54.840 -0.168 0.000 0.749 23 L CB -0.492 41.494 42.059 -0.122 0.000 0.893 23 L HN 0.768 nan 8.230 nan 0.000 0.432 24 E N -0.367 119.629 120.200 -0.339 0.000 2.072 24 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 24 E C 2.282 178.736 176.600 -0.243 0.000 0.982 24 E CA 0.853 57.079 56.400 -0.290 0.000 0.803 24 E CB -0.047 29.423 29.700 -0.384 0.000 0.755 24 E HN 0.434 nan 8.360 nan 0.000 0.453 25 A N 0.867 123.483 122.820 -0.339 0.000 2.032 25 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 25 A C 2.040 179.542 177.584 -0.137 0.000 1.165 25 A CA 1.691 53.623 52.037 -0.175 0.000 0.645 25 A CB -0.407 18.517 19.000 -0.128 0.000 0.807 25 A HN 0.317 nan 8.150 nan 0.000 0.453 26 A N -1.350 121.413 122.820 -0.095 0.000 2.507 26 A HA 0.471 4.791 4.320 -0.000 0.000 0.270 26 A C 1.462 179.035 177.584 -0.018 0.000 1.318 26 A CA 0.759 52.788 52.037 -0.012 0.000 0.924 26 A CB -1.176 17.861 19.000 0.062 0.000 1.061 26 A HN 1.777 nan 8.150 nan 0.000 0.516 27 G N 0.461 109.235 108.800 -0.042 0.000 2.379 27 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.297 27 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.297 27 G C -0.149 174.729 174.900 -0.037 0.000 1.004 27 G CA 0.530 45.609 45.100 -0.035 0.000 0.921 27 G HN 0.506 nan 8.290 nan 0.000 0.511 28 N N 0.163 118.832 118.700 -0.052 0.000 2.404 28 N HA 0.555 5.295 4.740 -0.000 0.000 0.297 28 N C -2.278 173.199 175.510 -0.055 0.000 1.163 28 N CA -1.649 51.372 53.050 -0.049 0.000 0.864 28 N CB 1.704 40.162 38.487 -0.049 0.000 1.247 28 N HN 0.008 nan 8.380 nan 0.000 0.510 29 P HA 0.047 nan 4.420 nan 0.000 0.267 29 P C -0.102 177.169 177.300 -0.049 0.000 1.205 29 P CA -0.027 63.048 63.100 -0.042 0.000 0.765 29 P CB 0.018 31.699 31.700 -0.032 0.000 0.828 30 T N 1.549 116.071 114.554 -0.053 0.000 2.849 30 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 30 T C 0.620 175.301 174.700 -0.031 0.000 1.004 30 T CA -0.716 61.350 62.100 -0.056 0.000 1.021 30 T CB 1.257 70.083 68.868 -0.070 0.000 1.013 30 T HN 0.253 nan 8.240 nan 0.000 0.527 31 R N 0.293 120.780 120.500 -0.022 0.000 2.517 31 R HA 0.323 4.663 4.340 -0.000 0.000 0.250 31 R C 1.092 177.396 176.300 0.007 0.000 1.213 31 R CA -0.795 55.301 56.100 -0.006 0.000 1.146 31 R CB 0.167 30.466 30.300 -0.002 0.000 1.279 31 R HN 0.642 nan 8.270 nan 0.000 0.597 32 D N 0.739 121.148 120.400 0.016 0.000 2.097 32 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 32 D C -0.013 176.312 176.300 0.042 0.000 0.989 32 D CA 1.632 55.647 54.000 0.025 0.000 0.827 32 D CB 0.210 41.026 40.800 0.025 0.000 0.966 32 D HN 0.323 nan 8.370 nan 0.000 0.456 33 Q N 0.673 120.505 119.800 0.053 0.000 2.341 33 Q HA 0.316 4.656 4.340 -0.000 0.000 0.268 33 Q C -0.649 175.410 176.000 0.098 0.000 1.013 33 Q CA -0.455 55.400 55.803 0.087 0.000 0.798 33 Q CB 2.176 30.972 28.738 0.096 0.000 1.253 33 Q HN -0.012 nan 8.270 nan 0.000 0.457 34 E N 2.384 122.661 120.200 0.129 0.000 2.288 34 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 34 E C -0.732 176.023 176.600 0.258 0.000 0.885 34 E CA -0.798 55.687 56.400 0.142 0.000 0.767 34 E CB 2.403 32.146 29.700 0.072 0.000 1.220 34 E HN 0.532 nan 8.360 nan 0.000 0.427 35 I N 2.249 122.990 120.570 0.285 0.000 2.304 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 35 I C 0.169 176.592 176.117 0.510 0.000 1.018 35 I CA -0.290 61.223 61.300 0.354 0.000 1.260 35 I CB 0.917 39.036 38.000 0.199 0.000 1.390 35 I HN 0.312 nan 8.210 nan 0.000 0.475 36 W N 5.520 126.934 121.300 0.190 0.000 4.144 36 W HA 0.187 4.847 4.660 -0.000 0.000 0.424 36 W C 0.155 176.743 176.519 0.116 0.000 1.350 36 W CA -0.521 56.910 57.345 0.144 0.000 0.963 36 W CB 1.175 30.720 29.460 0.141 0.000 2.002 36 W HN 0.482 nan 8.180 nan 0.000 0.639 37 N N 1.711 120.079 118.700 -0.554 0.000 2.279 37 N HA 0.104 4.844 4.740 -0.000 0.000 0.226 37 N C -0.574 174.889 175.510 -0.078 0.000 1.126 37 N CA -0.027 52.738 53.050 -0.475 0.000 0.846 37 N CB 0.094 38.137 38.487 -0.741 0.000 1.050 37 N HN 0.185 nan 8.380 nan 0.000 0.502 38 R N 0.476 121.002 120.500 0.043 0.000 2.363 38 R HA 0.323 4.663 4.340 -0.000 0.000 0.297 38 R C 0.167 176.506 176.300 0.065 0.000 1.208 38 R CA -0.423 55.752 56.100 0.125 0.000 1.121 38 R CB 0.410 30.794 30.300 0.139 0.000 1.124 38 R HN -0.022 nan 8.270 nan 0.000 0.561 39 L N 1.574 122.814 121.223 0.029 0.000 2.179 39 L HA 0.214 4.554 4.340 -0.000 0.000 0.208 39 L C 0.810 177.601 176.870 -0.133 0.000 1.096 39 L CA 1.127 55.906 54.840 -0.103 0.000 0.779 39 L CB -0.009 41.960 42.059 -0.150 0.000 0.922 39 L HN 0.474 nan 8.230 nan 0.000 0.443 40 A N -0.429 122.435 122.820 0.073 0.000 2.304 40 A HA 0.459 4.779 4.320 -0.000 0.000 0.314 40 A C 0.004 177.683 177.584 0.157 0.000 1.187 40 A CA -0.686 51.446 52.037 0.158 0.000 0.810 40 A CB 0.393 19.505 19.000 0.188 0.000 1.183 40 A HN 0.051 nan 8.150 nan 0.000 0.487 41 K N 2.540 123.022 120.400 0.136 0.000 2.336 41 K HA 0.123 4.443 4.320 -0.000 0.000 0.262 41 K C -1.642 175.093 176.600 0.225 0.000 0.992 41 K CA -1.077 55.289 56.287 0.130 0.000 0.927 41 K CB 0.515 33.069 32.500 0.090 0.000 0.956 41 K HN 0.364 nan 8.250 nan 0.000 0.495 42 P HA -0.176 nan 4.420 nan 0.000 0.222 42 P C 0.183 177.491 177.300 0.012 0.000 1.147 42 P CA 1.211 64.362 63.100 0.085 0.000 0.790 42 P CB 0.085 31.783 31.700 -0.003 0.000 0.780 43 D N -1.293 119.150 120.400 0.071 0.000 2.336 43 D HA 0.110 4.750 4.640 -0.000 0.000 0.228 43 D C 0.302 176.667 176.300 0.110 0.000 1.120 43 D CA -0.288 53.741 54.000 0.048 0.000 0.839 43 D CB 0.038 40.858 40.800 0.033 0.000 0.932 43 D HN 0.002 nan 8.370 nan 0.000 0.509 44 A N 2.069 125.027 122.820 0.230 0.000 2.322 44 A HA 0.484 4.804 4.320 -0.000 0.000 0.269 44 A C -2.257 175.456 177.584 0.215 0.000 1.094 44 A CA -1.198 50.965 52.037 0.210 0.000 0.807 44 A CB 0.315 19.448 19.000 0.221 0.000 1.047 44 A HN 0.106 nan 8.150 nan 0.000 0.487 45 P HA 0.510 nan 4.420 nan 0.000 0.275 45 P C 0.233 177.505 177.300 -0.047 0.000 1.227 45 P CA 0.828 63.940 63.100 0.019 0.000 0.781 45 P CB 1.090 32.769 31.700 -0.036 0.000 0.906 46 G N 1.321 110.117 108.800 -0.007 0.000 2.371 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.663 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.663 46 G C -1.274 173.647 174.900 0.034 0.000 1.311 46 G CA -0.863 44.197 45.100 -0.067 0.000 0.985 46 G HN 0.636 nan 8.290 nan 0.000 0.566 47 E N 0.581 120.760 120.200 -0.034 0.000 2.220 47 E HA 0.192 4.542 4.350 -0.000 0.000 0.272 47 E C 0.365 177.001 176.600 0.060 0.000 1.099 47 E CA -0.344 56.073 56.400 0.030 0.000 0.907 47 E CB -0.082 29.604 29.700 -0.023 0.000 1.022 47 E HN 0.467 nan 8.360 nan 0.000 0.428 48 H N 5.216 124.286 119.070 0.000 0.000 2.886 48 H HA 0.164 4.720 4.556 -0.000 0.000 0.329 48 H C 0.381 175.750 175.328 0.068 0.000 1.044 48 H CA 0.164 56.239 56.048 0.044 0.000 1.456 48 H CB 0.344 30.141 29.762 0.059 0.000 1.464 48 H HN 0.464 nan 8.280 nan 0.000 0.573 49 I N 0.627 121.285 120.570 0.146 0.000 2.894 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.302 49 I C -1.423 174.792 176.117 0.162 0.000 1.188 49 I CA -1.364 60.037 61.300 0.168 0.000 1.014 49 I CB 2.312 40.459 38.000 0.246 0.000 1.242 49 I HN 0.257 nan 8.210 nan 0.000 0.430 50 L N 5.586 126.886 121.223 0.129 0.000 2.296 50 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 50 L C -1.331 175.585 176.870 0.077 0.000 1.023 50 L CA -0.229 54.630 54.840 0.032 0.000 0.812 50 L CB 1.349 43.412 42.059 0.006 0.000 1.223 50 L HN 0.604 nan 8.230 nan 0.000 0.421 51 L N 6.802 128.059 121.223 0.057 0.000 2.296 51 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 51 L C -0.751 176.027 176.870 -0.154 0.000 1.023 51 L CA -0.821 54.087 54.840 0.112 0.000 0.812 51 L CB 1.533 43.769 42.059 0.296 0.000 1.223 51 L HN 0.538 nan 8.230 nan 0.000 0.421 52 L N 1.048 122.063 121.223 -0.347 0.000 2.393 52 L HA 1.070 5.410 4.340 -0.000 0.000 0.260 52 L C -0.488 175.814 176.870 -0.947 0.000 1.002 52 L CA -0.407 53.956 54.840 -0.795 0.000 0.818 52 L CB 1.199 42.981 42.059 -0.462 0.000 1.369 52 L HN 0.619 nan 8.230 nan 0.000 0.412 53 G N 0.900 108.832 108.800 -1.446 0.000 2.550 53 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 53 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 53 G C -2.018 172.561 174.900 -0.535 0.000 1.402 53 G CA -0.523 44.113 45.100 -0.773 0.000 0.784 53 G HN 0.737 nan 8.290 nan 0.000 0.482 54 Q N -1.225 118.521 119.800 -0.090 0.000 2.421 54 Q HA 0.653 4.993 4.340 -0.000 0.000 0.280 54 Q C -1.295 174.704 176.000 -0.001 0.000 1.085 54 Q CA -0.914 54.845 55.803 -0.073 0.000 0.807 54 Q CB 3.366 31.999 28.738 -0.176 0.000 1.405 54 Q HN 0.405 nan 8.270 nan 0.000 0.419 55 V N 1.788 121.621 119.914 -0.135 0.000 2.495 55 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 55 V C -1.418 174.498 176.094 -0.296 0.000 1.031 55 V CA -0.725 61.542 62.300 -0.054 0.000 0.871 55 V CB 0.978 32.823 31.823 0.037 0.000 0.988 55 V HN 0.628 nan 8.190 nan 0.000 0.432 56 Y N 2.408 122.724 120.300 0.028 0.000 2.376 56 Y HA 0.488 5.037 4.550 -0.000 0.000 0.340 56 Y C 0.399 176.304 175.900 0.008 0.000 0.965 56 Y CA -1.202 56.906 58.100 0.013 0.000 1.078 56 Y CB 1.495 39.951 38.460 -0.007 0.000 1.193 56 Y HN 0.862 nan 8.280 nan 0.000 0.452 57 D N 0.392 120.868 120.400 0.126 0.000 2.393 57 D HA 0.116 4.756 4.640 -0.000 0.000 0.246 57 D C 1.501 177.835 176.300 0.057 0.000 1.275 57 D CA -0.177 53.868 54.000 0.075 0.000 0.979 57 D CB 0.458 41.287 40.800 0.048 0.000 1.101 57 D HN 0.663 nan 8.370 nan 0.000 0.505 58 G N -0.841 107.970 108.800 0.019 0.000 2.498 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 58 G C 1.044 175.909 174.900 -0.059 0.000 1.119 58 G CA 0.197 45.293 45.100 -0.007 0.000 0.766 58 G HN 0.482 nan 8.290 nan 0.000 0.552 59 N N 0.274 118.902 118.700 -0.120 0.000 2.353 59 N HA 0.098 4.838 4.740 -0.000 0.000 0.185 59 N C 1.678 176.942 175.510 -0.409 0.000 1.098 59 N CA 0.896 53.777 53.050 -0.282 0.000 0.872 59 N CB 0.542 38.772 38.487 -0.428 0.000 0.970 59 N HN 0.394 nan 8.380 nan 0.000 0.467 60 G N 0.487 109.177 108.800 -0.184 0.000 2.159 60 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 60 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 60 G C -0.337 174.673 174.900 0.184 0.000 0.986 60 G CA -0.205 44.893 45.100 -0.004 0.000 0.651 60 G HN 0.531 nan 8.290 nan 0.000 0.523 61 H N -0.430 118.750 119.070 0.184 0.000 2.511 61 H HA 0.607 5.163 4.556 -0.000 0.000 0.346 61 H C 0.903 176.240 175.328 0.016 0.000 1.128 61 H CA -0.873 55.242 56.048 0.111 0.000 1.342 61 H CB 1.135 30.930 29.762 0.056 0.000 1.470 61 H HN 0.169 nan 8.280 nan 0.000 0.546 62 L N 2.339 123.576 121.223 0.023 0.000 2.416 62 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 62 L C -0.232 176.544 176.870 -0.157 0.000 1.161 62 L CA -0.536 54.165 54.840 -0.232 0.000 0.845 62 L CB 0.703 42.621 42.059 -0.235 0.000 1.119 62 L HN 0.391 nan 8.230 nan 0.000 0.464 63 V N 4.956 124.761 119.914 -0.183 0.000 2.339 63 V HA 0.168 4.288 4.120 -0.000 0.000 0.261 63 V C 1.063 177.050 176.094 -0.180 0.000 1.058 63 V CA -0.187 62.032 62.300 -0.135 0.000 0.897 63 V CB 0.549 32.327 31.823 -0.075 0.000 1.052 63 V HN 0.699 nan 8.190 nan 0.000 0.480 64 R N 2.466 122.773 120.500 -0.323 0.000 2.356 64 R HA 0.101 4.441 4.340 -0.000 0.000 0.234 64 R C -0.060 176.064 176.300 -0.294 0.000 0.929 64 R CA 0.296 56.132 56.100 -0.440 0.000 1.084 64 R CB 0.107 29.822 30.300 -0.975 0.000 1.105 64 R HN 0.877 nan 8.270 nan 0.000 0.515 65 D N -1.232 119.118 120.400 -0.083 0.000 2.692 65 D HA -0.022 4.617 4.640 -0.000 0.000 0.290 65 D C 0.058 176.457 176.300 0.166 0.000 1.455 65 D CA -0.426 53.666 54.000 0.153 0.000 0.796 65 D CB 0.129 40.996 40.800 0.111 0.000 1.131 65 D HN -0.050 nan 8.370 nan 0.000 0.467 66 S N -0.237 115.566 115.700 0.172 0.000 2.617 66 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 66 S C -0.391 174.410 174.600 0.335 0.000 1.292 66 S CA -0.810 57.498 58.200 0.180 0.000 1.010 66 S CB 1.043 64.304 63.200 0.101 0.000 0.944 66 S HN 0.238 nan 8.310 nan 0.000 0.536 67 F N 1.656 121.672 119.950 0.110 0.000 2.556 67 F HA 0.756 5.283 4.527 -0.000 0.000 0.314 67 F C -1.946 173.931 175.800 0.129 0.000 1.106 67 F CA -1.150 56.930 58.000 0.134 0.000 0.911 67 F CB 1.193 40.231 39.000 0.063 0.000 1.190 67 F HN 0.571 nan 8.300 nan 0.000 0.448 68 L N 4.007 124.733 121.223 -0.828 0.000 2.327 68 L HA 0.648 4.988 4.340 -0.000 0.000 0.258 68 L C -1.107 175.269 176.870 -0.823 0.000 1.024 68 L CA -0.806 53.648 54.840 -0.642 0.000 0.825 68 L CB 2.294 43.993 42.059 -0.601 0.000 1.386 68 L HN 0.596 nan 8.230 nan 0.000 0.417 69 E N 0.164 120.101 120.200 -0.439 0.000 2.314 69 E HA 0.741 5.091 4.350 -0.000 0.000 0.272 69 E C -1.497 174.941 176.600 -0.269 0.000 0.884 69 E CA -0.906 55.228 56.400 -0.443 0.000 0.753 69 E CB 3.196 32.772 29.700 -0.206 0.000 1.213 69 E HN 0.425 nan 8.360 nan 0.000 0.432 70 V N -1.076 118.627 119.914 -0.352 0.000 2.914 70 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 70 V C -1.281 174.898 176.094 0.141 0.000 1.084 70 V CA -0.792 61.455 62.300 -0.088 0.000 0.963 70 V CB 2.236 33.969 31.823 -0.150 0.000 1.025 70 V HN 0.855 nan 8.190 nan 0.000 0.432 71 W N 4.908 126.255 121.300 0.078 0.000 3.097 71 W HA 0.714 5.375 4.660 0.000 0.000 0.335 71 W C -1.585 175.089 176.519 0.259 0.000 1.114 71 W CA -0.546 56.947 57.345 0.247 0.000 1.231 71 W CB 2.147 31.795 29.460 0.313 0.000 1.388 71 W HN 1.038 nan 8.180 nan 0.000 0.485 72 Q N 3.658 123.440 119.800 -0.029 0.000 2.482 72 Q HA 0.735 5.075 4.340 -0.000 0.000 0.286 72 Q C -1.396 174.148 176.000 -0.759 0.000 1.007 72 Q CA -0.995 54.644 55.803 -0.275 0.000 0.801 72 Q CB 1.982 30.651 28.738 -0.116 0.000 1.455 72 Q HN 0.439 nan 8.270 nan 0.000 0.398 73 A N 1.491 123.621 122.820 -1.149 0.000 2.386 73 A HA 0.388 4.708 4.320 -0.000 0.000 0.248 73 A C -0.183 177.029 177.584 -0.621 0.000 1.082 73 A CA 0.119 51.453 52.037 -1.170 0.000 0.789 73 A CB -0.043 18.285 19.000 -1.121 0.000 1.025 73 A HN 0.859 nan 8.150 nan 0.000 0.490 74 D N 0.702 120.751 120.400 -0.584 0.000 2.356 74 D HA 0.331 4.971 4.640 -0.000 0.000 0.258 74 D C 1.110 177.034 176.300 -0.626 0.000 1.279 74 D CA 0.224 53.687 54.000 -0.895 0.000 1.016 74 D CB 0.161 40.462 40.800 -0.832 0.000 1.107 74 D HN 0.451 nan 8.370 nan 0.000 0.544 75 A N -0.584 121.880 122.820 -0.593 0.000 2.121 75 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 75 A C 1.482 178.899 177.584 -0.278 0.000 1.154 75 A CA 0.823 52.632 52.037 -0.380 0.000 0.679 75 A CB -0.673 18.138 19.000 -0.315 0.000 0.795 75 A HN 0.520 nan 8.150 nan 0.000 0.458 76 N N -0.712 117.827 118.700 -0.267 0.000 2.336 76 N HA 0.142 4.882 4.740 -0.000 0.000 0.189 76 N C 1.043 176.438 175.510 -0.191 0.000 1.113 76 N CA 0.943 53.880 53.050 -0.189 0.000 0.858 76 N CB 0.432 38.836 38.487 -0.138 0.000 0.970 76 N HN 0.600 nan 8.380 nan 0.000 0.471 77 G N 1.003 109.642 108.800 -0.268 0.000 2.137 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 77 G C -0.234 174.516 174.900 -0.251 0.000 1.002 77 G CA -0.146 44.794 45.100 -0.267 0.000 0.702 77 G HN 0.379 nan 8.290 nan 0.000 0.515 78 E N -0.987 119.057 120.200 -0.260 0.000 2.207 78 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 78 E C -0.790 175.654 176.600 -0.259 0.000 0.927 78 E CA -0.957 55.346 56.400 -0.162 0.000 0.799 78 E CB 1.204 30.860 29.700 -0.074 0.000 1.172 78 E HN 0.251 nan 8.360 nan 0.000 0.404 79 Y N 1.538 121.760 120.300 -0.130 0.000 2.313 79 Y HA 0.129 4.679 4.550 0.000 0.000 0.332 79 Y C 0.156 176.009 175.900 -0.078 0.000 1.071 79 Y CA -0.427 57.527 58.100 -0.243 0.000 1.169 79 Y CB 1.127 39.442 38.460 -0.241 0.000 1.192 79 Y HN 0.187 nan 8.280 nan 0.000 0.487 80 Q N 3.916 123.758 119.800 0.070 0.000 2.400 80 Q HA 0.099 4.439 4.340 -0.000 0.000 0.255 80 Q C 0.005 176.167 176.000 0.269 0.000 1.008 80 Q CA -0.325 55.572 55.803 0.157 0.000 0.841 80 Q CB 1.391 30.232 28.738 0.172 0.000 1.220 80 Q HN 0.845 nan 8.270 nan 0.000 0.474 81 D N 0.839 121.435 120.400 0.327 0.000 2.240 81 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 81 D C 0.345 176.816 176.300 0.285 0.000 0.963 81 D CA 0.108 54.366 54.000 0.431 0.000 0.863 81 D CB 0.156 41.183 40.800 0.379 0.000 0.973 81 D HN 0.335 nan 8.370 nan 0.000 0.501 82 A N 0.621 123.557 122.820 0.194 0.000 2.475 82 A HA 0.188 4.508 4.320 -0.000 0.000 0.293 82 A C -0.796 176.885 177.584 0.163 0.000 1.252 82 A CA -0.370 51.755 52.037 0.146 0.000 0.920 82 A CB -1.067 17.990 19.000 0.095 0.000 1.125 82 A HN 0.334 nan 8.150 nan 0.000 0.528 83 Y N 3.825 124.166 120.300 0.069 0.000 2.335 83 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 83 Y C 0.098 176.028 175.900 0.051 0.000 1.094 83 Y CA 0.242 58.383 58.100 0.068 0.000 1.253 83 Y CB 0.623 39.117 38.460 0.056 0.000 1.203 83 Y HN 0.728 nan 8.280 nan 0.000 0.508 84 N N 5.527 123.974 118.700 -0.421 0.000 2.521 84 N HA 0.115 4.855 4.740 -0.000 0.000 0.269 84 N C -0.444 174.869 175.510 -0.328 0.000 1.079 84 N CA -0.469 52.462 53.050 -0.198 0.000 0.980 84 N CB 1.241 39.678 38.487 -0.082 0.000 1.667 84 N HN 0.856 nan 8.380 nan 0.000 0.498 85 L N 1.748 122.873 121.223 -0.164 0.000 2.456 85 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 85 L C 1.666 178.496 176.870 -0.067 0.000 1.148 85 L CA 0.886 55.665 54.840 -0.103 0.000 0.825 85 L CB 0.064 42.134 42.059 0.019 0.000 0.937 85 L HN 0.613 nan 8.230 nan 0.000 0.450 86 E N -0.273 119.893 120.200 -0.056 0.000 2.216 86 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 86 E C 0.393 176.974 176.600 -0.031 0.000 0.988 86 E CA -0.047 56.336 56.400 -0.027 0.000 0.834 86 E CB 0.268 29.961 29.700 -0.012 0.000 0.772 86 E HN 0.439 nan 8.360 nan 0.000 0.479 87 N N 0.099 118.761 118.700 -0.063 0.000 2.416 87 N HA -0.027 4.713 4.740 -0.000 0.000 0.246 87 N C 0.480 175.977 175.510 -0.022 0.000 1.260 87 N CA 0.405 53.430 53.050 -0.042 0.000 0.897 87 N CB 0.837 39.274 38.487 -0.084 0.000 1.110 87 N HN 0.039 nan 8.380 nan 0.000 0.439 88 A N 0.864 123.706 122.820 0.036 0.000 1.929 88 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 88 A C 0.390 178.056 177.584 0.136 0.000 1.176 88 A CA 1.072 53.159 52.037 0.084 0.000 0.628 88 A CB -0.181 18.884 19.000 0.108 0.000 0.816 88 A HN 0.568 nan 8.150 nan 0.000 0.444 89 F N -0.094 119.838 119.950 -0.029 0.000 2.556 89 F HA 0.562 5.089 4.527 -0.000 0.000 0.314 89 F C -1.417 174.357 175.800 -0.044 0.000 1.106 89 F CA -1.470 56.504 58.000 -0.042 0.000 0.911 89 F CB 1.533 40.495 39.000 -0.063 0.000 1.190 89 F HN -0.050 nan 8.300 nan 0.000 0.448 90 N N 3.328 121.300 118.700 -1.213 0.000 2.399 90 N HA 0.165 4.905 4.740 -0.000 0.000 0.284 90 N C -0.029 174.941 175.510 -0.899 0.000 1.025 90 N CA -0.285 52.334 53.050 -0.717 0.000 0.885 90 N CB 2.170 40.400 38.487 -0.429 0.000 1.339 90 N HN 0.596 nan 8.380 nan 0.000 0.487 91 S N 1.076 116.570 115.700 -0.342 0.000 2.537 91 S HA 0.002 4.472 4.470 -0.000 0.000 0.240 91 S C 0.132 174.911 174.600 0.297 0.000 0.981 91 S CA 0.691 58.814 58.200 -0.128 0.000 0.948 91 S CB -0.217 62.778 63.200 -0.342 0.000 0.759 91 S HN 0.492 nan 8.310 nan 0.000 0.531 92 F N 0.161 120.294 119.950 0.304 0.000 2.532 92 F HA 0.682 5.209 4.527 -0.000 0.000 0.321 92 F C 0.281 176.214 175.800 0.222 0.000 1.089 92 F CA -0.543 57.694 58.000 0.396 0.000 0.926 92 F CB 1.307 40.562 39.000 0.424 0.000 1.168 92 F HN -0.029 nan 8.300 nan 0.000 0.459 93 G N 4.181 112.683 108.800 -0.496 0.000 2.975 93 G HA2 0.749 4.709 3.960 -0.000 0.000 0.291 93 G HA3 0.749 4.709 3.960 -0.000 0.000 0.291 93 G C -1.662 172.785 174.900 -0.755 0.000 1.334 93 G CA -1.016 43.847 45.100 -0.396 0.000 0.843 93 G HN 0.549 nan 8.290 nan 0.000 0.548 94 R N -1.019 119.211 120.500 -0.450 0.000 2.707 94 R HA 0.808 5.148 4.340 -0.000 0.000 0.272 94 R C -1.218 174.673 176.300 -0.682 0.000 1.011 94 R CA -0.594 55.227 56.100 -0.465 0.000 0.893 94 R CB 1.562 31.881 30.300 0.032 0.000 1.233 94 R HN 0.732 nan 8.270 nan 0.000 0.464 95 T N -0.815 113.324 114.554 -0.691 0.000 2.711 95 T HA 0.826 5.176 4.350 -0.000 0.000 0.302 95 T C -1.824 172.758 174.700 -0.198 0.000 1.373 95 T CA -0.128 61.528 62.100 -0.740 0.000 1.000 95 T CB 1.895 70.475 68.868 -0.480 0.000 1.483 95 T HN 0.748 nan 8.240 nan 0.000 0.499 96 A N 0.919 123.813 122.820 0.125 0.000 2.605 96 A HA 0.705 5.025 4.320 -0.000 0.000 0.294 96 A C -0.542 177.252 177.584 0.350 0.000 1.062 96 A CA -0.341 51.919 52.037 0.371 0.000 0.682 96 A CB 1.119 20.532 19.000 0.687 0.000 1.278 96 A HN 1.158 nan 8.150 nan 0.000 0.410 97 T N 0.117 114.862 114.554 0.319 0.000 2.743 97 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 97 T C 0.304 175.078 174.700 0.124 0.000 0.972 97 T CA 0.227 62.457 62.100 0.216 0.000 0.967 97 T CB 0.527 69.493 68.868 0.164 0.000 0.926 97 T HN 1.493 nan 8.240 nan 0.000 0.459 98 T N 0.423 115.018 114.554 0.068 0.000 2.937 98 T HA 0.510 4.860 4.350 -0.000 0.000 0.283 98 T C 0.816 175.534 174.700 0.029 0.000 1.012 98 T CA -0.997 61.118 62.100 0.026 0.000 0.997 98 T CB 0.687 69.546 68.868 -0.016 0.000 1.136 98 T HN 0.318 nan 8.240 nan 0.000 0.551 99 F N 0.877 120.858 119.950 0.052 0.000 2.202 99 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 99 F C 2.142 177.963 175.800 0.034 0.000 1.082 99 F CA 1.540 59.566 58.000 0.045 0.000 1.313 99 F CB -0.337 38.690 39.000 0.045 0.000 1.024 99 F HN 0.577 nan 8.300 nan 0.000 0.495 100 D N 0.139 120.648 120.400 0.181 0.000 2.077 100 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 100 D C 1.075 177.421 176.300 0.077 0.000 0.986 100 D CA 1.347 55.414 54.000 0.113 0.000 0.829 100 D CB -0.505 40.350 40.800 0.091 0.000 0.983 100 D HN 0.126 nan 8.370 nan 0.000 0.453 101 A N 0.459 123.320 122.820 0.068 0.000 2.394 101 A HA 0.548 4.868 4.320 -0.000 0.000 0.333 101 A C 1.253 178.855 177.584 0.029 0.000 1.397 101 A CA -0.193 51.877 52.037 0.055 0.000 0.884 101 A CB 0.752 19.804 19.000 0.086 0.000 1.147 101 A HN 0.142 nan 8.150 nan 0.000 0.505 102 G N 1.006 109.800 108.800 -0.010 0.000 2.625 102 G HA2 0.032 3.992 3.960 -0.000 0.000 0.214 102 G HA3 0.032 3.992 3.960 -0.000 0.000 0.214 102 G C 0.488 175.356 174.900 -0.054 0.000 1.132 102 G CA 0.628 45.694 45.100 -0.057 0.000 0.782 102 G HN 0.670 nan 8.290 nan 0.000 0.538 103 E N -0.004 120.173 120.200 -0.037 0.000 2.212 103 E HA 0.453 4.803 4.350 -0.000 0.000 0.268 103 E C -0.394 176.185 176.600 -0.036 0.000 0.902 103 E CA -1.290 55.045 56.400 -0.108 0.000 0.779 103 E CB 1.281 30.898 29.700 -0.139 0.000 1.172 103 E HN 0.314 nan 8.360 nan 0.000 0.409 104 W N 2.271 123.568 121.300 -0.005 0.000 2.578 104 W HA 0.678 5.338 4.660 0.000 0.000 0.353 104 W C -0.902 175.593 176.519 -0.040 0.000 1.088 104 W CA -0.905 56.430 57.345 -0.017 0.000 1.235 104 W CB 0.639 30.077 29.460 -0.038 0.000 1.362 104 W HN 0.536 nan 8.180 nan 0.000 0.592 105 T N -0.536 114.136 114.554 0.198 0.000 2.883 105 T HA 0.746 5.096 4.350 -0.000 0.000 0.301 105 T C -1.651 173.114 174.700 0.107 0.000 1.158 105 T CA -0.810 61.309 62.100 0.032 0.000 1.007 105 T CB 2.450 71.266 68.868 -0.086 0.000 1.186 105 T HN 0.497 nan 8.240 nan 0.000 0.499 106 L N 0.736 121.953 121.223 -0.010 0.000 2.434 106 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 106 L C -1.423 175.275 176.870 -0.285 0.000 0.983 106 L CA -0.556 54.245 54.840 -0.065 0.000 0.820 106 L CB 2.316 44.447 42.059 0.120 0.000 1.361 106 L HN 0.835 nan 8.230 nan 0.000 0.410 107 H N 1.969 121.078 119.070 0.065 0.000 2.589 107 H HA 0.682 5.238 4.556 -0.000 0.000 0.335 107 H C -0.734 174.637 175.328 0.073 0.000 1.019 107 H CA -0.162 55.934 56.048 0.080 0.000 1.213 107 H CB 2.033 31.840 29.762 0.077 0.000 1.472 107 H HN 0.672 nan 8.280 nan 0.000 0.508 108 T N 1.335 115.982 114.554 0.155 0.000 2.663 108 T HA 0.399 4.749 4.350 -0.000 0.000 0.302 108 T C -1.279 173.421 174.700 0.000 0.000 1.523 108 T CA -0.232 61.944 62.100 0.127 0.000 1.011 108 T CB 0.744 69.699 68.868 0.145 0.000 1.841 108 T HN 0.356 nan 8.240 nan 0.000 0.462 109 V N 0.681 120.576 119.914 -0.032 0.000 2.960 109 V HA 0.844 4.964 4.120 -0.000 0.000 0.315 109 V C -0.317 175.674 176.094 -0.172 0.000 1.087 109 V CA -1.025 61.158 62.300 -0.195 0.000 0.982 109 V CB 1.492 33.085 31.823 -0.383 0.000 1.039 109 V HN 1.079 nan 8.190 nan 0.000 0.437 110 K N 4.972 125.241 120.400 -0.217 0.000 2.416 110 K HA 0.346 4.666 4.320 -0.000 0.000 0.283 110 K C -2.209 174.193 176.600 -0.330 0.000 1.037 110 K CA -1.078 55.008 56.287 -0.334 0.000 0.995 110 K CB 0.591 32.816 32.500 -0.459 0.000 0.938 110 K HN 0.739 nan 8.250 nan 0.000 0.475 111 P HA 0.047 nan 4.420 nan 0.000 0.269 111 P C -0.156 176.953 177.300 -0.318 0.000 1.209 111 P CA -0.249 62.647 63.100 -0.340 0.000 0.776 111 P CB 1.098 32.607 31.700 -0.319 0.000 0.876 112 G N 1.219 109.824 108.800 -0.325 0.000 2.532 112 G HA2 0.406 4.365 3.960 -0.000 0.000 0.291 112 G HA3 0.406 4.365 3.960 -0.000 0.000 0.291 112 G C -0.509 174.263 174.900 -0.213 0.000 1.349 112 G CA -0.664 44.291 45.100 -0.242 0.000 1.038 112 G HN 0.370 nan 8.290 nan 0.000 0.518 113 V N -0.084 119.748 119.914 -0.138 0.000 2.686 113 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 113 V C 0.530 176.584 176.094 -0.067 0.000 1.055 113 V CA -0.219 62.034 62.300 -0.079 0.000 1.050 113 V CB 0.917 32.721 31.823 -0.033 0.000 0.984 113 V HN 0.716 nan 8.190 nan 0.000 0.482 114 V N 1.776 121.683 119.914 -0.010 0.000 2.962 114 V HA 0.716 4.836 4.120 -0.000 0.000 0.313 114 V C -0.540 175.597 176.094 0.072 0.000 1.099 114 V CA -1.127 61.193 62.300 0.034 0.000 0.971 114 V CB 2.235 34.116 31.823 0.096 0.000 1.028 114 V HN 0.683 nan 8.190 nan 0.000 0.430 115 N N 2.794 121.528 118.700 0.057 0.000 2.508 115 N HA 0.414 5.154 4.740 -0.000 0.000 0.285 115 N C -0.039 175.497 175.510 0.044 0.000 1.144 115 N CA -0.397 52.680 53.050 0.044 0.000 0.978 115 N CB 1.084 39.587 38.487 0.027 0.000 1.180 115 N HN 1.046 nan 8.380 nan 0.000 0.484 116 N N -0.163 118.551 118.700 0.024 0.000 2.332 116 N HA 0.164 4.904 4.740 -0.000 0.000 0.285 116 N C 0.526 176.035 175.510 -0.002 0.000 1.292 116 N CA -0.179 52.871 53.050 0.001 0.000 0.947 116 N CB -0.302 38.173 38.487 -0.019 0.000 1.084 116 N HN 0.405 nan 8.380 nan 0.000 0.529 117 A N -1.680 121.131 122.820 -0.015 0.000 2.119 117 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 117 A C 1.826 179.407 177.584 -0.005 0.000 1.152 117 A CA 1.174 53.205 52.037 -0.011 0.000 0.708 117 A CB -0.960 18.029 19.000 -0.018 0.000 0.805 117 A HN 0.817 nan 8.150 nan 0.000 0.460 118 A N -1.704 121.113 122.820 -0.005 0.000 2.275 118 A HA 0.448 4.768 4.320 -0.000 0.000 0.212 118 A C 1.560 179.144 177.584 0.001 0.000 1.201 118 A CA 0.987 53.023 52.037 -0.002 0.000 0.843 118 A CB -0.619 18.378 19.000 -0.004 0.000 0.873 118 A HN 1.745 nan 8.150 nan 0.000 0.492 119 G N -1.173 107.629 108.800 0.003 0.000 2.142 119 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.225 119 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.225 119 G C -0.088 174.816 174.900 0.007 0.000 1.015 119 G CA 0.050 45.154 45.100 0.006 0.000 0.716 119 G HN 0.853 nan 8.290 nan 0.000 0.508 120 V N 2.225 122.144 119.914 0.007 0.000 2.347 120 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 120 V C -1.428 174.676 176.094 0.017 0.000 1.021 120 V CA -1.819 60.486 62.300 0.008 0.000 0.847 120 V CB 1.672 33.498 31.823 0.004 0.000 0.990 120 V HN 0.234 nan 8.190 nan 0.000 0.444 121 P HA 0.104 nan 4.420 nan 0.000 0.264 121 P C -0.471 176.862 177.300 0.055 0.000 1.193 121 P CA 0.139 63.260 63.100 0.035 0.000 0.763 121 P CB 0.684 32.399 31.700 0.025 0.000 0.810 122 M N 2.115 121.771 119.600 0.093 0.000 2.314 122 M HA 0.408 4.888 4.480 -0.000 0.000 0.342 122 M C 0.884 177.312 176.300 0.214 0.000 1.171 122 M CA -0.657 54.733 55.300 0.150 0.000 1.098 122 M CB 1.446 34.165 32.600 0.200 0.000 1.559 122 M HN 0.360 nan 8.290 nan 0.000 0.459 123 A N 3.470 126.463 122.820 0.288 0.000 2.448 123 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 123 A C -2.426 175.384 177.584 0.377 0.000 1.080 123 A CA -0.983 51.247 52.037 0.322 0.000 0.779 123 A CB -0.853 18.375 19.000 0.381 0.000 1.026 123 A HN 0.442 nan 8.150 nan 0.000 0.499 124 P HA 0.206 nan 4.420 nan 0.000 0.267 124 P C -0.519 176.851 177.300 0.116 0.000 1.200 124 P CA 0.751 63.902 63.100 0.085 0.000 0.772 124 P CB 0.362 32.072 31.700 0.017 0.000 0.855 125 H N 0.340 119.343 119.070 -0.111 0.000 3.014 125 H HA 0.530 5.086 4.556 -0.000 0.000 0.337 125 H C -1.526 173.650 175.328 -0.254 0.000 1.320 125 H CA -0.942 54.860 56.048 -0.409 0.000 1.128 125 H CB 0.657 29.895 29.762 -0.874 0.000 1.862 125 H HN 0.181 nan 8.280 nan 0.000 0.536 126 I N 2.177 122.614 120.570 -0.222 0.000 2.436 126 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 126 I C -0.412 175.715 176.117 0.017 0.000 1.010 126 I CA -0.861 60.379 61.300 -0.100 0.000 1.098 126 I CB 1.704 39.625 38.000 -0.131 0.000 1.266 126 I HN 0.396 nan 8.210 nan 0.000 0.434 127 N N 7.657 126.470 118.700 0.189 0.000 2.497 127 N HA 0.431 5.171 4.740 -0.000 0.000 0.271 127 N C -0.686 174.949 175.510 0.209 0.000 1.142 127 N CA 0.109 53.308 53.050 0.249 0.000 0.965 127 N CB 1.838 40.552 38.487 0.378 0.000 1.077 127 N HN 0.437 nan 8.380 nan 0.000 0.462 128 I N 0.823 121.513 120.570 0.201 0.000 2.509 128 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 128 I C -0.130 176.107 176.117 0.200 0.000 1.020 128 I CA -0.507 60.870 61.300 0.130 0.000 1.088 128 I CB 1.875 39.928 38.000 0.089 0.000 1.267 128 I HN 0.246 nan 8.210 nan 0.000 0.430 129 S N 5.750 121.513 115.700 0.104 0.000 2.502 129 S HA 0.598 5.068 4.470 -0.000 0.000 0.304 129 S C -0.976 173.552 174.600 -0.120 0.000 1.097 129 S CA -0.438 57.777 58.200 0.024 0.000 1.045 129 S CB 1.651 64.947 63.200 0.161 0.000 1.019 129 S HN 0.370 nan 8.310 nan 0.000 0.481 130 L N 4.544 125.583 121.223 -0.307 0.000 2.313 130 L HA 0.748 5.088 4.340 -0.000 0.000 0.283 130 L C -1.803 174.785 176.870 -0.471 0.000 1.013 130 L CA -0.195 54.495 54.840 -0.249 0.000 0.816 130 L CB 0.289 42.247 42.059 -0.169 0.000 1.236 130 L HN 0.500 nan 8.230 nan 0.000 0.419 131 F N 4.212 124.171 119.950 0.015 0.000 2.522 131 F HA 0.935 5.462 4.527 -0.000 0.000 0.324 131 F C 0.304 176.134 175.800 0.049 0.000 1.077 131 F CA -0.190 57.852 58.000 0.071 0.000 0.944 131 F CB 2.052 41.174 39.000 0.204 0.000 1.175 131 F HN 0.741 nan 8.300 nan 0.000 0.468 132 A N 1.633 124.559 122.820 0.176 0.000 2.550 132 A HA 0.553 4.873 4.320 -0.000 0.000 0.295 132 A C -1.081 176.517 177.584 0.023 0.000 1.001 132 A CA -1.322 50.761 52.037 0.077 0.000 0.660 132 A CB 1.024 20.048 19.000 0.040 0.000 1.308 132 A HN 0.881 nan 8.150 nan 0.000 0.426 133 R N 0.718 121.210 120.500 -0.013 0.000 2.638 133 R HA 0.414 4.754 4.340 -0.000 0.000 0.268 133 R C 0.985 177.273 176.300 -0.021 0.000 1.006 133 R CA 0.823 56.905 56.100 -0.029 0.000 1.088 133 R CB 0.083 30.350 30.300 -0.055 0.000 0.950 133 R HN 2.555 nan 8.270 nan 0.000 0.419 134 G N 2.226 111.013 108.800 -0.023 0.000 2.195 134 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 134 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 134 G C 0.073 174.946 174.900 -0.045 0.000 0.984 134 G CA 0.097 45.181 45.100 -0.027 0.000 0.633 134 G HN 0.594 nan 8.290 nan 0.000 0.525 135 I N 1.651 122.194 120.570 -0.046 0.000 2.420 135 I HA 0.277 4.447 4.170 -0.000 0.000 0.282 135 I C 0.753 176.833 176.117 -0.061 0.000 1.019 135 I CA -0.929 60.318 61.300 -0.087 0.000 1.130 135 I CB 1.346 39.276 38.000 -0.117 0.000 1.262 135 I HN -0.077 nan 8.210 nan 0.000 0.454 136 N N 5.229 123.886 118.700 -0.071 0.000 2.309 136 N HA 0.076 4.816 4.740 -0.000 0.000 0.182 136 N C 0.189 175.673 175.510 -0.043 0.000 1.018 136 N CA 1.175 54.199 53.050 -0.044 0.000 0.876 136 N CB 0.836 39.294 38.487 -0.049 0.000 0.972 136 N HN 0.537 nan 8.380 nan 0.000 0.434 137 I N 0.842 121.345 120.570 -0.110 0.000 2.644 137 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 137 I C -0.522 175.394 176.117 -0.335 0.000 1.180 137 I CA -0.897 60.317 61.300 -0.144 0.000 1.040 137 I CB 1.506 39.401 38.000 -0.174 0.000 1.255 137 I HN 0.094 nan 8.210 nan 0.000 0.422 138 H N 6.671 125.480 119.070 -0.435 0.000 3.016 138 H HA 0.166 4.722 4.556 -0.000 0.000 0.345 138 H C -1.399 173.479 175.328 -0.750 0.000 1.066 138 H CA -0.086 55.496 56.048 -0.776 0.000 1.390 138 H CB 0.419 29.309 29.762 -1.453 0.000 1.344 138 H HN 0.504 nan 8.280 nan 0.000 0.605 139 L N 3.781 124.577 121.223 -0.712 0.000 2.295 139 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 139 L C 0.270 176.931 176.870 -0.350 0.000 1.035 139 L CA -0.608 53.848 54.840 -0.641 0.000 0.806 139 L CB 0.938 42.398 42.059 -0.998 0.000 1.214 139 L HN 0.575 nan 8.230 nan 0.000 0.426 140 H N 1.722 120.796 119.070 0.006 0.000 2.519 140 H HA 0.405 4.960 4.556 -0.000 0.000 0.316 140 H C -0.318 175.299 175.328 0.481 0.000 1.065 140 H CA -0.085 56.112 56.048 0.248 0.000 1.264 140 H CB 2.059 31.975 29.762 0.257 0.000 1.413 140 H HN 0.496 nan 8.280 nan 0.000 0.465 141 T N 2.590 117.507 114.554 0.604 0.000 2.838 141 T HA 0.536 4.886 4.350 -0.000 0.000 0.292 141 T C -0.603 174.382 174.700 0.475 0.000 1.113 141 T CA -0.781 61.640 62.100 0.535 0.000 1.008 141 T CB 1.717 70.817 68.868 0.388 0.000 1.259 141 T HN 0.582 nan 8.240 nan 0.000 0.520 142 R N 1.416 122.167 120.500 0.418 0.000 2.534 142 R HA 0.578 4.917 4.340 -0.000 0.000 0.301 142 R C -1.083 175.106 176.300 -0.184 0.000 0.961 142 R CA -0.766 55.403 56.100 0.115 0.000 0.871 142 R CB 1.919 32.273 30.300 0.091 0.000 1.170 142 R HN 0.516 nan 8.270 nan 0.000 0.446 143 L N 3.393 124.305 121.223 -0.519 0.000 2.275 143 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 143 L C -1.413 174.933 176.870 -0.873 0.000 1.046 143 L CA -0.367 53.868 54.840 -1.009 0.000 0.805 143 L CB 0.480 41.903 42.059 -1.060 0.000 1.193 143 L HN 0.558 nan 8.230 nan 0.000 0.426 144 Y N 3.447 123.358 120.300 -0.648 0.000 2.659 144 Y HA 0.589 5.139 4.550 -0.000 0.000 0.333 144 Y C -0.722 174.794 175.900 -0.639 0.000 1.064 144 Y CA -0.403 57.422 58.100 -0.459 0.000 1.141 144 Y CB 1.835 40.217 38.460 -0.130 0.000 1.316 144 Y HN 0.380 nan 8.280 nan 0.000 0.509 145 F N 0.350 120.319 119.950 0.031 0.000 2.522 145 F HA 0.238 4.765 4.527 -0.000 0.000 0.324 145 F C 0.821 176.647 175.800 0.043 0.000 1.077 145 F CA -1.128 56.810 58.000 -0.103 0.000 0.944 145 F CB 1.148 39.934 39.000 -0.356 0.000 1.175 145 F HN 0.538 nan 8.300 nan 0.000 0.468 146 D N -0.296 120.284 120.400 0.300 0.000 2.269 146 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 146 D C 0.901 177.317 176.300 0.192 0.000 0.963 146 D CA 0.958 55.091 54.000 0.222 0.000 0.864 146 D CB -0.562 40.358 40.800 0.199 0.000 0.936 146 D HN 0.573 nan 8.370 nan 0.000 0.505 147 D N 0.096 120.642 120.400 0.242 0.000 2.319 147 D HA -0.072 4.568 4.640 -0.000 0.000 0.230 147 D C 0.342 176.710 176.300 0.112 0.000 1.094 147 D CA 0.091 54.190 54.000 0.166 0.000 0.856 147 D CB -0.222 40.688 40.800 0.183 0.000 0.915 147 D HN 0.156 nan 8.370 nan 0.000 0.517 148 E N 0.010 120.287 120.200 0.128 0.000 3.157 148 E HA 0.303 4.653 4.350 -0.000 0.000 0.203 148 E C 1.177 177.827 176.600 0.083 0.000 0.982 148 E CA -0.208 56.251 56.400 0.097 0.000 1.217 148 E CB 0.981 30.761 29.700 0.133 0.000 1.123 148 E HN 0.272 nan 8.360 nan 0.000 0.457 149 A N 0.921 123.783 122.820 0.069 0.000 1.915 149 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 149 A C 2.121 179.722 177.584 0.028 0.000 1.198 149 A CA 1.748 53.813 52.037 0.046 0.000 0.647 149 A CB -0.285 18.740 19.000 0.042 0.000 0.825 149 A HN 0.258 nan 8.150 nan 0.000 0.456 150 Q N -1.261 118.555 119.800 0.027 0.000 2.119 150 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 150 Q C 2.385 178.394 176.000 0.015 0.000 0.972 150 Q CA 1.377 57.190 55.803 0.016 0.000 0.847 150 Q CB -0.307 28.439 28.738 0.013 0.000 0.903 150 Q HN 0.719 nan 8.270 nan 0.000 0.433 151 A N 0.978 123.815 122.820 0.028 0.000 1.970 151 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 151 A C 1.603 179.204 177.584 0.028 0.000 1.170 151 A CA 0.902 52.961 52.037 0.036 0.000 0.645 151 A CB -0.197 18.835 19.000 0.054 0.000 0.816 151 A HN 0.277 nan 8.150 nan 0.000 0.447 152 N N 0.980 119.690 118.700 0.017 0.000 2.381 152 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 152 N C 1.681 177.143 175.510 -0.079 0.000 1.025 152 N CA 1.293 54.307 53.050 -0.059 0.000 0.888 152 N CB -0.435 38.005 38.487 -0.079 0.000 0.965 152 N HN 0.484 nan 8.380 nan 0.000 0.438 153 A N 1.083 123.881 122.820 -0.037 0.000 2.014 153 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 153 A C 1.709 179.272 177.584 -0.034 0.000 1.163 153 A CA 1.075 53.091 52.037 -0.036 0.000 0.652 153 A CB -0.034 18.956 19.000 -0.018 0.000 0.808 153 A HN 0.213 nan 8.150 nan 0.000 0.449 154 K N -1.138 119.248 120.400 -0.022 0.000 2.399 154 K HA 0.170 4.489 4.320 -0.000 0.000 0.204 154 K C -0.205 176.387 176.600 -0.014 0.000 1.023 154 K CA -0.331 55.947 56.287 -0.015 0.000 1.127 154 K CB 0.110 32.609 32.500 -0.003 0.000 0.856 154 K HN 0.361 nan 8.250 nan 0.000 0.514 155 C N 4.075 123.355 119.300 -0.033 0.000 2.651 155 C HA 0.129 4.589 4.460 -0.000 0.000 0.410 155 C C -0.857 174.115 174.990 -0.030 0.000 1.372 155 C CA -1.830 57.175 59.018 -0.022 0.000 1.707 155 C CB 0.274 27.977 27.740 -0.061 0.000 2.501 155 C HN 0.368 nan 8.230 nan 0.000 0.598 156 P HA -0.069 nan 4.420 nan 0.000 0.230 156 P C 1.289 178.568 177.300 -0.036 0.000 1.158 156 P CA 1.181 64.268 63.100 -0.022 0.000 0.769 156 P CB 0.131 31.820 31.700 -0.019 0.000 0.807 157 V N -0.364 119.522 119.914 -0.047 0.000 2.500 157 V HA -0.094 4.026 4.120 -0.000 0.000 0.243 157 V C 2.472 178.556 176.094 -0.017 0.000 1.039 157 V CA 0.848 63.102 62.300 -0.076 0.000 1.053 157 V CB -1.004 30.717 31.823 -0.170 0.000 0.695 157 V HN -0.003 nan 8.190 nan 0.000 0.463 158 L N 0.953 122.139 121.223 -0.063 0.000 2.131 158 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 158 L C 2.049 178.893 176.870 -0.044 0.000 1.092 158 L CA 1.745 56.528 54.840 -0.096 0.000 0.759 158 L CB -1.095 40.764 42.059 -0.332 0.000 0.903 158 L HN 0.386 nan 8.230 nan 0.000 0.435 159 N N -0.874 117.801 118.700 -0.042 0.000 2.550 159 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 159 N C 1.724 177.236 175.510 0.003 0.000 1.110 159 N CA 0.550 53.586 53.050 -0.022 0.000 0.912 159 N CB 0.142 38.614 38.487 -0.024 0.000 0.968 159 N HN 0.406 nan 8.380 nan 0.000 0.448 160 L N 0.721 121.959 121.223 0.024 0.000 2.240 160 L HA 0.103 4.443 4.340 -0.000 0.000 0.211 160 L C 0.693 177.606 176.870 0.071 0.000 1.106 160 L CA 0.320 55.190 54.840 0.049 0.000 0.793 160 L CB -0.030 42.067 42.059 0.063 0.000 0.927 160 L HN 0.021 nan 8.230 nan 0.000 0.446 161 I N 0.508 121.126 120.570 0.079 0.000 2.505 161 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 161 I C 1.441 177.569 176.117 0.018 0.000 1.104 161 I CA 0.214 61.548 61.300 0.056 0.000 1.387 161 I CB 0.754 38.779 38.000 0.041 0.000 1.404 161 I HN 0.159 nan 8.210 nan 0.000 0.528 162 E N 4.274 124.482 120.200 0.014 0.000 2.110 162 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 162 E C 0.245 176.841 176.600 -0.006 0.000 0.988 162 E CA 0.863 57.266 56.400 0.004 0.000 0.804 162 E CB 0.162 29.864 29.700 0.004 0.000 0.745 162 E HN 0.557 nan 8.360 nan 0.000 0.458 163 Q N 0.217 120.010 119.800 -0.012 0.000 2.340 163 Q HA 0.138 4.478 4.340 -0.000 0.000 0.259 163 Q C -1.880 174.106 176.000 -0.023 0.000 0.964 163 Q CA -2.051 53.741 55.803 -0.018 0.000 0.900 163 Q CB 1.438 30.163 28.738 -0.022 0.000 1.228 163 Q HN -0.039 nan 8.270 nan 0.000 0.449 164 P HA -0.227 nan 4.420 nan 0.000 0.218 164 P C 0.688 177.972 177.300 -0.028 0.000 1.152 164 P CA 1.540 64.626 63.100 -0.025 0.000 0.857 164 P CB 0.505 32.193 31.700 -0.020 0.000 0.787 165 Q N -1.047 118.737 119.800 -0.027 0.000 2.226 165 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 165 Q C 2.219 178.196 176.000 -0.039 0.000 0.975 165 Q CA 1.214 56.999 55.803 -0.030 0.000 0.866 165 Q CB -0.513 28.207 28.738 -0.029 0.000 0.915 165 Q HN 0.323 nan 8.270 nan 0.000 0.440 166 R N -0.246 120.226 120.500 -0.045 0.000 2.127 166 R HA 0.128 4.468 4.340 -0.000 0.000 0.217 166 R C 1.974 178.238 176.300 -0.059 0.000 1.074 166 R CA 0.444 56.506 56.100 -0.063 0.000 0.991 166 R CB 0.044 30.301 30.300 -0.072 0.000 0.895 166 R HN 0.159 nan 8.270 nan 0.000 0.450 167 R N 0.946 121.419 120.500 -0.045 0.000 2.193 167 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 167 R C 1.635 177.920 176.300 -0.026 0.000 1.110 167 R CA 1.110 57.183 56.100 -0.044 0.000 0.988 167 R CB 0.014 30.278 30.300 -0.060 0.000 0.871 167 R HN 0.330 nan 8.270 nan 0.000 0.458 168 E N -0.438 119.751 120.200 -0.019 0.000 2.347 168 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 168 E C 1.692 178.312 176.600 0.032 0.000 1.008 168 E CA 1.436 57.840 56.400 0.007 0.000 0.852 168 E CB 0.091 29.790 29.700 -0.002 0.000 0.783 168 E HN 0.440 nan 8.360 nan 0.000 0.505 169 T N -0.821 113.735 114.554 0.002 0.000 2.962 169 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 169 T C 1.713 176.493 174.700 0.133 0.000 1.088 169 T CA 0.523 62.620 62.100 -0.004 0.000 1.127 169 T CB -0.133 68.676 68.868 -0.097 0.000 0.883 169 T HN 0.095 nan 8.240 nan 0.000 0.493 170 L N -0.055 121.270 121.223 0.171 0.000 2.591 170 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 170 L C 0.294 177.356 176.870 0.319 0.000 1.133 170 L CA -0.042 55.000 54.840 0.337 0.000 0.880 170 L CB -0.179 42.056 42.059 0.295 0.000 1.033 170 L HN 0.250 nan 8.230 nan 0.000 0.450 171 I N 0.976 121.697 120.570 0.250 0.000 2.297 171 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 171 I C 0.739 176.990 176.117 0.223 0.000 1.033 171 I CA -0.224 61.182 61.300 0.177 0.000 1.253 171 I CB 1.226 39.293 38.000 0.112 0.000 1.396 171 I HN -0.032 nan 8.210 nan 0.000 0.476 172 A N 5.476 128.372 122.820 0.128 0.000 2.477 172 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 172 A C 0.467 178.214 177.584 0.271 0.000 1.078 172 A CA -0.407 51.760 52.037 0.217 0.000 0.770 172 A CB 0.045 19.064 19.000 0.032 0.000 1.011 172 A HN 0.696 nan 8.150 nan 0.000 0.494 173 K N 2.909 123.472 120.400 0.271 0.000 2.276 173 K HA 0.399 4.719 4.320 -0.000 0.000 0.285 173 K C 0.252 177.006 176.600 0.256 0.000 1.062 173 K CA -0.461 55.971 56.287 0.241 0.000 0.918 173 K CB 0.287 32.867 32.500 0.134 0.000 1.055 173 K HN 0.899 nan 8.250 nan 0.000 0.477 174 R N 1.365 122.011 120.500 0.243 0.000 2.522 174 R HA 0.310 4.650 4.340 -0.000 0.000 0.284 174 R C 0.256 176.499 176.300 -0.095 0.000 1.032 174 R CA 0.753 56.813 56.100 -0.067 0.000 1.049 174 R CB -0.425 29.853 30.300 -0.037 0.000 0.956 174 R HN 1.012 nan 8.270 nan 0.000 0.422 175 C N 0.589 119.775 119.300 -0.191 0.000 3.275 175 C HA 0.640 5.100 4.460 -0.000 0.000 0.373 175 C C -1.291 173.619 174.990 -0.134 0.000 1.934 175 C CA -0.996 57.956 59.018 -0.111 0.000 1.228 175 C CB 1.576 29.282 27.740 -0.057 0.000 2.317 175 C HN 0.800 nan 8.230 nan 0.000 0.437 176 E N -0.044 120.108 120.200 -0.080 0.000 2.256 176 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 176 E C -1.714 174.864 176.600 -0.037 0.000 0.877 176 E CA -0.507 55.857 56.400 -0.061 0.000 0.757 176 E CB 2.448 32.122 29.700 -0.044 0.000 1.183 176 E HN 0.535 nan 8.360 nan 0.000 0.418 177 V N 3.430 123.329 119.914 -0.025 0.000 2.398 177 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 177 V C -0.502 175.596 176.094 0.007 0.000 1.014 177 V CA -0.717 61.578 62.300 -0.009 0.000 0.838 177 V CB 1.274 33.093 31.823 -0.008 0.000 1.018 177 V HN 0.828 nan 8.190 nan 0.000 0.432 178 D N 4.207 124.610 120.400 0.006 0.000 2.739 178 D HA -0.170 4.470 4.640 -0.000 0.000 0.240 178 D C 1.333 177.639 176.300 0.010 0.000 1.114 178 D CA 1.578 55.585 54.000 0.012 0.000 0.695 178 D CB -0.974 39.840 40.800 0.024 0.000 1.078 178 D HN 1.380 nan 8.370 nan 0.000 0.434 179 G N -0.077 108.724 108.800 0.001 0.000 2.189 179 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 179 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 179 G C 0.390 175.291 174.900 0.001 0.000 0.975 179 G CA 1.122 46.221 45.100 -0.002 0.000 0.644 179 G HN 0.590 nan 8.290 nan 0.000 0.537 180 K N 0.707 121.112 120.400 0.008 0.000 2.123 180 K HA 0.550 4.870 4.320 -0.000 0.000 0.259 180 K C 0.051 176.642 176.600 -0.014 0.000 0.960 180 K CA -0.303 55.995 56.287 0.019 0.000 0.872 180 K CB 0.711 33.246 32.500 0.058 0.000 1.079 180 K HN 0.023 nan 8.250 nan 0.000 0.440 181 T N 2.060 116.601 114.554 -0.022 0.000 2.752 181 T HA 0.339 4.689 4.350 -0.000 0.000 0.295 181 T C -0.549 174.078 174.700 -0.121 0.000 0.923 181 T CA -0.351 61.688 62.100 -0.101 0.000 1.112 181 T CB 0.804 69.621 68.868 -0.084 0.000 0.884 181 T HN 0.574 nan 8.240 nan 0.000 0.525 182 A N 3.795 126.471 122.820 -0.240 0.000 2.386 182 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 182 A C -1.487 175.916 177.584 -0.301 0.000 1.068 182 A CA -0.862 51.074 52.037 -0.169 0.000 0.743 182 A CB 1.061 20.021 19.000 -0.066 0.000 1.258 182 A HN 0.774 nan 8.150 nan 0.000 0.429 183 Y N 0.645 121.000 120.300 0.091 0.000 2.364 183 Y HA 0.600 5.149 4.550 -0.000 0.000 0.340 183 Y C 0.518 176.451 175.900 0.055 0.000 0.975 183 Y CA -0.511 57.659 58.100 0.116 0.000 1.089 183 Y CB 1.668 40.260 38.460 0.220 0.000 1.192 183 Y HN 0.771 nan 8.280 nan 0.000 0.454 184 R N 3.085 123.700 120.500 0.191 0.000 2.297 184 R HA 0.447 4.787 4.340 -0.000 0.000 0.308 184 R C -1.861 174.567 176.300 0.213 0.000 1.029 184 R CA -0.434 55.721 56.100 0.092 0.000 0.929 184 R CB 0.456 30.782 30.300 0.042 0.000 1.046 184 R HN 0.655 nan 8.270 nan 0.000 0.461 185 F N 4.690 124.653 119.950 0.022 0.000 2.646 185 F HA 0.331 4.858 4.527 -0.000 0.000 0.364 185 F C -1.204 174.706 175.800 0.183 0.000 1.137 185 F CA -1.090 56.983 58.000 0.122 0.000 1.085 185 F CB 0.857 39.977 39.000 0.199 0.000 1.331 185 F HN 0.510 nan 8.300 nan 0.000 0.472 186 D N 5.503 125.790 120.400 -0.188 0.000 2.225 186 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 186 D C -0.162 175.958 176.300 -0.299 0.000 1.052 186 D CA 0.155 54.098 54.000 -0.095 0.000 0.909 186 D CB 2.324 43.166 40.800 0.070 0.000 1.186 186 D HN 0.397 nan 8.370 nan 0.000 0.431 187 I N 1.745 122.269 120.570 -0.077 0.000 2.378 187 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 187 I C 0.332 176.529 176.117 0.134 0.000 0.992 187 I CA -0.621 60.642 61.300 -0.061 0.000 1.154 187 I CB 1.285 39.324 38.000 0.066 0.000 1.315 187 I HN -0.063 nan 8.210 nan 0.000 0.448 188 R N 6.452 126.999 120.500 0.079 0.000 2.215 188 R HA 0.439 4.779 4.340 -0.000 0.000 0.336 188 R C 0.655 177.065 176.300 0.182 0.000 0.996 188 R CA -0.409 55.762 56.100 0.118 0.000 0.847 188 R CB 1.412 31.711 30.300 -0.002 0.000 1.127 188 R HN 0.687 nan 8.270 nan 0.000 0.465 189 I N 0.942 121.635 120.570 0.205 0.000 2.617 189 I HA -0.138 4.032 4.170 -0.000 0.000 0.256 189 I C 0.896 177.123 176.117 0.183 0.000 1.167 189 I CA 1.139 62.575 61.300 0.227 0.000 1.469 189 I CB 0.163 38.209 38.000 0.076 0.000 1.098 189 I HN 0.484 nan 8.210 nan 0.000 0.436 190 Q N 0.232 120.096 119.800 0.107 0.000 2.352 190 Q HA 0.482 4.822 4.340 -0.000 0.000 0.270 190 Q C -0.659 175.354 176.000 0.021 0.000 1.006 190 Q CA 0.060 55.899 55.803 0.060 0.000 0.880 190 Q CB 2.154 30.912 28.738 0.033 0.000 1.392 190 Q HN 0.269 nan 8.270 nan 0.000 0.401 191 G N 2.174 110.976 108.800 0.004 0.000 2.409 191 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.421 191 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.421 191 G C -1.067 173.812 174.900 -0.034 0.000 1.259 191 G CA -0.518 44.569 45.100 -0.020 0.000 1.011 191 G HN 0.630 nan 8.290 nan 0.000 0.497 192 E N 1.230 121.401 120.200 -0.048 0.000 2.752 192 E HA 0.301 4.651 4.350 -0.000 0.000 0.241 192 E C 1.441 177.996 176.600 -0.075 0.000 1.016 192 E CA 1.797 58.161 56.400 -0.059 0.000 0.952 192 E CB -0.500 29.161 29.700 -0.066 0.000 0.921 192 E HN 2.346 nan 8.360 nan 0.000 0.515 193 G N 4.186 112.944 108.800 -0.071 0.000 2.147 193 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 193 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 193 G C 0.186 175.030 174.900 -0.094 0.000 1.005 193 G CA 0.481 45.530 45.100 -0.085 0.000 0.713 193 G HN 0.675 nan 8.290 nan 0.000 0.515 194 E N 0.958 121.112 120.200 -0.076 0.000 2.765 194 E HA 0.188 4.538 4.350 -0.000 0.000 0.256 194 E C 0.825 177.315 176.600 -0.183 0.000 0.935 194 E CA 0.767 57.124 56.400 -0.072 0.000 0.954 194 E CB 0.227 29.905 29.700 -0.037 0.000 0.908 194 E HN 0.295 nan 8.360 nan 0.000 0.500 195 T N 3.096 117.480 114.554 -0.283 0.000 2.926 195 T HA 0.089 4.439 4.350 -0.000 0.000 0.307 195 T C -0.018 174.130 174.700 -0.920 0.000 1.059 195 T CA -0.706 61.072 62.100 -0.537 0.000 1.122 195 T CB 1.003 69.526 68.868 -0.575 0.000 0.972 195 T HN 0.237 nan 8.240 nan 0.000 0.545 196 V N 3.566 123.055 119.914 -0.708 0.000 2.715 196 V HA 0.298 4.418 4.120 -0.000 0.000 0.299 196 V C -0.362 175.067 176.094 -1.108 0.000 1.054 196 V CA 0.111 61.975 62.300 -0.726 0.000 1.077 196 V CB 0.013 31.509 31.823 -0.546 0.000 0.972 196 V HN 0.630 nan 8.190 nan 0.000 0.484 197 F N 3.876 123.602 119.950 -0.373 0.000 2.546 197 F HA 0.700 5.227 4.527 0.000 0.000 0.320 197 F C -0.250 175.350 175.800 -0.332 0.000 1.076 197 F CA -0.870 56.947 58.000 -0.304 0.000 0.928 197 F CB 1.470 40.389 39.000 -0.135 0.000 1.189 197 F HN 0.234 nan 8.300 nan 0.000 0.465 198 F N 0.400 120.553 119.950 0.339 0.000 2.541 198 F HA 0.478 5.005 4.527 -0.000 0.000 0.331 198 F C -0.228 175.664 175.800 0.154 0.000 1.057 198 F CA -0.897 57.256 58.000 0.256 0.000 0.975 198 F CB 1.327 40.542 39.000 0.358 0.000 1.246 198 F HN 0.275 nan 8.300 nan 0.000 0.484 199 D N 0.787 121.400 120.400 0.356 0.000 2.619 199 D HA 0.616 5.256 4.640 -0.000 0.000 0.241 199 D C -1.160 175.231 176.300 0.152 0.000 1.087 199 D CA -0.131 53.916 54.000 0.078 0.000 0.851 199 D CB 1.488 42.330 40.800 0.071 0.000 1.474 199 D HN 0.317 nan 8.370 nan 0.000 0.478 200 F N 0.000 119.953 119.950 0.006 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 200 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574