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 3nzj_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.966 174.900 0.110 0.000 0.946 4 G CA 0.000 45.135 45.100 0.058 0.000 0.502 5 S N -0.560 115.208 115.700 0.113 0.000 2.425 5 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 5 S C 2.153 176.835 174.600 0.138 0.000 1.024 5 S CA 0.801 59.114 58.200 0.188 0.000 0.951 5 S CB -0.152 63.119 63.200 0.119 0.000 0.796 5 S HN 0.549 nan 8.310 nan 0.000 0.498 6 R N 1.864 122.391 120.500 0.044 0.000 2.204 6 R HA -0.173 4.167 4.340 -0.000 0.000 0.253 6 R C 2.332 178.593 176.300 -0.066 0.000 1.172 6 R CA 1.277 57.376 56.100 -0.001 0.000 0.994 6 R CB -0.277 30.015 30.300 -0.014 0.000 0.874 6 R HN 0.333 nan 8.270 nan 0.000 0.462 7 R N -0.404 119.991 120.500 -0.175 0.000 2.096 7 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 7 R C 0.943 176.947 176.300 -0.494 0.000 1.127 7 R CA 1.742 57.592 56.100 -0.418 0.000 0.968 7 R CB -0.112 29.762 30.300 -0.710 0.000 0.861 7 R HN 0.345 nan 8.270 nan 0.000 0.440 8 Y N -0.438 119.858 120.300 -0.006 0.000 2.468 8 Y HA 0.186 4.736 4.550 -0.000 0.000 0.268 8 Y C -0.071 175.824 175.900 -0.009 0.000 1.177 8 Y CA -0.741 57.354 58.100 -0.008 0.000 1.265 8 Y CB 0.136 38.591 38.460 -0.007 0.000 1.103 8 Y HN -0.034 nan 8.280 nan 0.000 0.522 9 D N -0.046 120.403 120.400 0.081 0.000 2.325 9 D HA 0.082 4.722 4.640 -0.000 0.000 0.251 9 D C 0.764 177.077 176.300 0.022 0.000 1.196 9 D CA 0.296 54.326 54.000 0.050 0.000 0.866 9 D CB 1.375 42.194 40.800 0.031 0.000 1.101 9 D HN 0.015 nan 8.370 nan 0.000 0.476 10 S N 3.153 118.867 115.700 0.023 0.000 2.489 10 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 10 S C 0.275 174.876 174.600 0.002 0.000 0.995 10 S CA -0.028 58.176 58.200 0.008 0.000 0.934 10 S CB -0.182 63.026 63.200 0.013 0.000 0.771 10 S HN 0.653 nan 8.310 nan 0.000 0.522 11 R N 0.931 121.435 120.500 0.006 0.000 3.076 11 R HA -0.118 4.222 4.340 -0.000 0.000 0.261 11 R C 0.840 177.144 176.300 0.006 0.000 0.930 11 R CA 0.673 56.776 56.100 0.005 0.000 0.649 11 R CB -2.641 27.667 30.300 0.014 0.000 1.350 11 R HN 0.574 nan 8.270 nan 0.000 0.453 12 T N -3.484 111.066 114.554 -0.007 0.000 3.025 12 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 12 T C 1.073 175.749 174.700 -0.039 0.000 1.126 12 T CA 1.269 63.361 62.100 -0.013 0.000 1.105 12 T CB -0.100 68.756 68.868 -0.021 0.000 0.884 12 T HN 0.619 nan 8.240 nan 0.000 0.522 13 T N -2.333 112.186 114.554 -0.058 0.000 2.942 13 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 13 T C -0.411 174.191 174.700 -0.163 0.000 1.044 13 T CA -0.755 61.273 62.100 -0.120 0.000 1.023 13 T CB 2.155 70.947 68.868 -0.128 0.000 1.123 13 T HN 0.253 nan 8.240 nan 0.000 0.512 14 Y N -1.129 119.060 120.300 -0.183 0.000 2.917 14 Y HA 0.114 4.664 4.550 0.000 0.000 0.464 14 Y C -1.011 174.776 175.900 -0.188 0.000 1.230 14 Y CA -0.462 57.559 58.100 -0.133 0.000 2.391 14 Y CB -1.107 37.310 38.460 -0.071 0.000 1.369 14 Y HN 0.858 nan 8.280 nan 0.000 0.632 15 F N -0.210 119.704 119.950 -0.060 0.000 2.654 15 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 15 F C -0.119 175.543 175.800 -0.230 0.000 1.108 15 F CA -0.529 57.376 58.000 -0.159 0.000 0.957 15 F CB 1.895 40.834 39.000 -0.102 0.000 1.309 15 F HN 0.299 nan 8.300 nan 0.000 0.446 16 S N 0.895 116.470 115.700 -0.209 0.000 2.693 16 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 16 S C -2.294 172.267 174.600 -0.065 0.000 1.192 16 S CA -1.235 56.767 58.200 -0.330 0.000 0.994 16 S CB 1.790 64.571 63.200 -0.698 0.000 1.012 16 S HN 0.361 nan 8.310 nan 0.000 0.550 17 P HA -0.022 nan 4.420 nan 0.000 0.221 17 P C 0.410 177.685 177.300 -0.042 0.000 1.145 17 P CA 1.057 64.156 63.100 -0.001 0.000 0.795 17 P CB -0.023 31.696 31.700 0.031 0.000 0.775 18 E N -1.917 118.250 120.200 -0.055 0.000 2.489 18 E HA 0.205 4.555 4.350 -0.000 0.000 0.193 18 E C 1.645 178.188 176.600 -0.096 0.000 1.057 18 E CA 0.654 57.016 56.400 -0.063 0.000 0.866 18 E CB -0.730 28.945 29.700 -0.041 0.000 0.916 18 E HN 0.135 nan 8.360 nan 0.000 0.500 19 G N 0.567 109.294 108.800 -0.122 0.000 2.328 19 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.256 19 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.256 19 G C 0.737 175.653 174.900 0.026 0.000 1.014 19 G CA 0.148 45.134 45.100 -0.189 0.000 0.620 19 G HN 0.624 nan 8.290 nan 0.000 0.530 20 A N 0.268 123.090 122.820 0.004 0.000 2.536 20 A HA 0.587 4.907 4.320 -0.000 0.000 0.234 20 A C 1.644 179.233 177.584 0.008 0.000 1.076 20 A CA 0.696 52.738 52.037 0.008 0.000 0.769 20 A CB 0.205 19.213 19.000 0.013 0.000 1.020 20 A HN 1.259 nan 8.150 nan 0.000 0.508 21 V N 1.091 120.963 119.914 -0.071 0.000 3.691 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.225 21 V C 1.791 177.962 176.094 0.129 0.000 0.773 21 V CA 1.710 63.979 62.300 -0.052 0.000 1.024 21 V CB -1.228 30.482 31.823 -0.188 0.000 1.029 21 V HN 0.939 nan 8.190 nan 0.000 0.382 22 Y N -0.077 120.057 120.300 -0.277 0.000 2.012 22 Y HA -0.370 4.180 4.550 -0.000 0.000 0.243 22 Y C 2.679 178.117 175.900 -0.771 0.000 1.237 22 Y CA 2.453 60.194 58.100 -0.597 0.000 1.057 22 Y CB -1.057 37.123 38.460 -0.466 0.000 0.866 22 Y HN 0.406 nan 8.280 nan 0.000 0.511 23 Q N -0.301 119.368 119.800 -0.220 0.000 2.197 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 23 Q C 2.509 178.459 176.000 -0.084 0.000 0.984 23 Q CA 1.615 57.343 55.803 -0.125 0.000 0.869 23 Q CB -0.851 27.864 28.738 -0.038 0.000 0.906 23 Q HN 0.485 nan 8.270 nan 0.000 0.426 24 V N 1.368 121.222 119.914 -0.101 0.000 2.307 24 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 24 V C 2.212 178.290 176.094 -0.026 0.000 1.045 24 V CA 1.599 63.871 62.300 -0.048 0.000 1.024 24 V CB -0.417 31.377 31.823 -0.049 0.000 0.651 24 V HN 0.283 nan 8.190 nan 0.000 0.449 25 E N -0.313 119.843 120.200 -0.074 0.000 2.110 25 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 25 E C 2.169 178.878 176.600 0.182 0.000 0.988 25 E CA 1.386 57.794 56.400 0.013 0.000 0.804 25 E CB -0.337 29.351 29.700 -0.019 0.000 0.745 25 E HN 0.682 nan 8.360 nan 0.000 0.458 26 Y N 0.377 120.708 120.300 0.051 0.000 2.337 26 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 26 Y C 2.373 178.285 175.900 0.019 0.000 1.123 26 Y CA 0.115 58.239 58.100 0.040 0.000 1.201 26 Y CB -1.115 37.374 38.460 0.048 0.000 1.011 26 Y HN -0.008 nan 8.280 nan 0.000 0.545 27 A N 0.059 122.971 122.820 0.153 0.000 1.930 27 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 27 A C 2.311 179.919 177.584 0.039 0.000 1.175 27 A CA 1.055 53.136 52.037 0.074 0.000 0.627 27 A CB -1.006 18.016 19.000 0.037 0.000 0.815 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 L N -0.819 120.427 121.223 0.038 0.000 2.093 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 28 L C 2.613 179.469 176.870 -0.023 0.000 1.085 28 L CA 1.637 56.479 54.840 0.003 0.000 0.755 28 L CB -0.328 41.737 42.059 0.011 0.000 0.904 28 L HN 0.482 nan 8.230 nan 0.000 0.435 29 E N -0.294 119.916 120.200 0.017 0.000 2.110 29 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 29 E C 2.295 178.836 176.600 -0.098 0.000 0.988 29 E CA 1.537 57.915 56.400 -0.036 0.000 0.804 29 E CB -0.097 29.637 29.700 0.056 0.000 0.745 29 E HN 0.242 nan 8.360 nan 0.000 0.458 30 S N -0.627 115.077 115.700 0.008 0.000 2.368 30 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 30 S C 1.864 176.454 174.600 -0.017 0.000 1.029 30 S CA 1.180 59.411 58.200 0.051 0.000 0.988 30 S CB -0.309 62.924 63.200 0.056 0.000 0.838 30 S HN 0.331 nan 8.310 nan 0.000 0.462 31 I N 2.674 123.211 120.570 -0.055 0.000 2.208 31 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 31 I C 2.652 178.699 176.117 -0.117 0.000 1.097 31 I CA 1.725 62.980 61.300 -0.075 0.000 1.363 31 I CB -1.952 36.000 38.000 -0.079 0.000 1.051 31 I HN 0.539 nan 8.210 nan 0.000 0.413 32 S N 0.128 115.703 115.700 -0.208 0.000 2.528 32 S HA -0.181 4.289 4.470 -0.000 0.000 0.244 32 S C 1.498 175.908 174.600 -0.316 0.000 0.982 32 S CA 0.982 59.017 58.200 -0.276 0.000 0.953 32 S CB -0.674 62.323 63.200 -0.338 0.000 0.754 32 S HN 0.507 nan 8.310 nan 0.000 0.529 33 H N 0.534 119.592 119.070 -0.019 0.000 2.652 33 H HA 0.585 5.141 4.556 -0.000 0.000 0.274 33 H C 0.924 176.239 175.328 -0.022 0.000 1.021 33 H CA 0.172 56.209 56.048 -0.019 0.000 1.187 33 H CB -0.097 29.655 29.762 -0.017 0.000 1.505 33 H HN 0.564 nan 8.280 nan 0.000 0.530 34 A N 0.721 123.568 122.820 0.046 0.000 2.286 34 A HA 0.541 4.861 4.320 -0.000 0.000 0.286 34 A C 0.981 178.566 177.584 0.002 0.000 1.097 34 A CA 0.008 52.057 52.037 0.020 0.000 0.821 34 A CB 0.172 19.168 19.000 -0.008 0.000 1.076 34 A HN 0.301 nan 8.150 nan 0.000 0.490 35 G N 0.612 109.412 108.800 -0.000 0.000 2.368 35 G HA2 0.381 4.341 3.960 -0.000 0.000 0.233 35 G HA3 0.381 4.341 3.960 -0.000 0.000 0.233 35 G C 0.266 175.152 174.900 -0.023 0.000 1.267 35 G CA 0.337 45.432 45.100 -0.008 0.000 0.873 35 G HN 0.771 nan 8.290 nan 0.000 0.539 36 T N 0.923 115.461 114.554 -0.026 0.000 2.919 36 T HA 0.495 4.845 4.350 -0.000 0.000 0.302 36 T C 0.531 175.202 174.700 -0.049 0.000 1.031 36 T CA 0.632 62.707 62.100 -0.041 0.000 1.127 36 T CB 1.347 70.192 68.868 -0.039 0.000 0.952 36 T HN 0.945 nan 8.240 nan 0.000 0.540 37 A N 3.246 126.025 122.820 -0.067 0.000 2.356 37 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 37 A C -0.676 176.847 177.584 -0.102 0.000 1.075 37 A CA -0.757 51.232 52.037 -0.080 0.000 0.746 37 A CB 0.857 19.814 19.000 -0.071 0.000 1.221 37 A HN 0.825 nan 8.150 nan 0.000 0.443 38 I N 1.473 121.973 120.570 -0.116 0.000 2.608 38 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 38 I C 0.436 176.467 176.117 -0.145 0.000 1.049 38 I CA -0.677 60.547 61.300 -0.126 0.000 1.063 38 I CB 2.639 40.580 38.000 -0.098 0.000 1.248 38 I HN 0.754 nan 8.210 nan 0.000 0.424 39 G N 6.496 115.219 108.800 -0.129 0.000 2.666 39 G HA2 0.779 4.739 3.960 -0.000 0.000 0.303 39 G HA3 0.779 4.739 3.960 -0.000 0.000 0.303 39 G C -1.165 173.685 174.900 -0.083 0.000 1.412 39 G CA -0.307 44.730 45.100 -0.106 0.000 0.979 39 G HN 0.442 nan 8.290 nan 0.000 0.507 40 I N 2.974 123.510 120.570 -0.057 0.000 2.499 40 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 40 I C -0.259 175.878 176.117 0.033 0.000 1.048 40 I CA -0.733 60.565 61.300 -0.004 0.000 1.062 40 I CB 2.404 40.436 38.000 0.054 0.000 1.238 40 I HN 0.253 nan 8.210 nan 0.000 0.426 41 M N 6.107 125.747 119.600 0.067 0.000 2.157 41 M HA 0.692 5.172 4.480 -0.000 0.000 0.354 41 M C -0.735 175.661 176.300 0.160 0.000 1.170 41 M CA -0.068 55.282 55.300 0.084 0.000 1.060 41 M CB 1.371 34.020 32.600 0.082 0.000 1.615 41 M HN 0.777 nan 8.290 nan 0.000 0.460 42 A N 3.258 126.102 122.820 0.040 0.000 2.373 42 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 42 A C 0.835 178.415 177.584 -0.007 0.000 1.171 42 A CA 0.032 52.084 52.037 0.025 0.000 0.922 42 A CB 0.581 19.564 19.000 -0.028 0.000 1.400 42 A HN 0.920 nan 8.150 nan 0.000 0.474 43 S N -0.210 115.496 115.700 0.010 0.000 2.406 43 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 43 S C 0.573 175.207 174.600 0.058 0.000 1.020 43 S CA 1.465 59.701 58.200 0.060 0.000 0.965 43 S CB -0.303 62.928 63.200 0.052 0.000 0.798 43 S HN 0.774 nan 8.310 nan 0.000 0.488 44 D N 0.383 120.752 120.400 -0.053 0.000 2.501 44 D HA 0.491 5.131 4.640 -0.000 0.000 0.226 44 D C 0.662 176.744 176.300 -0.364 0.000 1.198 44 D CA 0.124 54.085 54.000 -0.065 0.000 0.830 44 D CB 0.198 41.000 40.800 0.005 0.000 1.014 44 D HN 0.562 nan 8.370 nan 0.000 0.496 45 G N -0.412 107.883 108.800 -0.842 0.000 2.341 45 G HA2 0.368 4.328 3.960 -0.000 0.000 0.293 45 G HA3 0.368 4.328 3.960 -0.000 0.000 0.293 45 G C -1.931 172.624 174.900 -0.574 0.000 1.298 45 G CA -0.965 43.559 45.100 -0.961 0.000 0.868 45 G HN 0.113 nan 8.290 nan 0.000 0.540 46 I N -0.581 119.821 120.570 -0.279 0.000 2.769 46 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 46 I C -0.550 175.522 176.117 -0.074 0.000 1.128 46 I CA -1.273 59.967 61.300 -0.100 0.000 1.031 46 I CB 2.461 40.472 38.000 0.019 0.000 1.235 46 I HN 0.358 nan 8.210 nan 0.000 0.423 47 V N 5.684 125.544 119.914 -0.090 0.000 2.604 47 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 47 V C -0.471 175.459 176.094 -0.274 0.000 1.043 47 V CA -0.554 61.632 62.300 -0.190 0.000 0.888 47 V CB 2.293 34.025 31.823 -0.151 0.000 0.995 47 V HN 0.439 nan 8.190 nan 0.000 0.429 48 L N 3.861 124.819 121.223 -0.441 0.000 2.381 48 L HA 0.919 5.259 4.340 -0.000 0.000 0.274 48 L C -0.208 176.234 176.870 -0.713 0.000 0.988 48 L CA -0.520 54.075 54.840 -0.408 0.000 0.824 48 L CB 1.978 43.882 42.059 -0.258 0.000 1.263 48 L HN 0.781 nan 8.230 nan 0.000 0.410 49 A N 2.980 125.482 122.820 -0.530 0.000 2.455 49 A HA 0.958 5.278 4.320 -0.000 0.000 0.300 49 A C -1.178 176.294 177.584 -0.186 0.000 1.040 49 A CA -0.356 51.390 52.037 -0.486 0.000 0.697 49 A CB 1.984 20.750 19.000 -0.390 0.000 1.265 49 A HN 0.767 nan 8.150 nan 0.000 0.407 50 A N 1.270 124.032 122.820 -0.097 0.000 2.515 50 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 50 A C -0.782 176.795 177.584 -0.013 0.000 1.059 50 A CA -0.430 51.575 52.037 -0.052 0.000 0.698 50 A CB 1.206 20.171 19.000 -0.058 0.000 1.289 50 A HN 0.856 nan 8.150 nan 0.000 0.404 51 E N 1.146 121.339 120.200 -0.012 0.000 2.200 51 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 51 E C -0.415 176.178 176.600 -0.011 0.000 1.015 51 E CA -0.553 55.844 56.400 -0.005 0.000 0.819 51 E CB 0.629 30.326 29.700 -0.005 0.000 1.081 51 E HN 0.538 nan 8.360 nan 0.000 0.397 52 R N 3.595 124.086 120.500 -0.015 0.000 2.296 52 R HA 0.087 4.427 4.340 -0.000 0.000 0.323 52 R C 0.108 176.398 176.300 -0.015 0.000 1.067 52 R CA -0.048 56.042 56.100 -0.018 0.000 0.946 52 R CB 0.646 30.929 30.300 -0.029 0.000 0.991 52 R HN 0.317 nan 8.270 nan 0.000 0.448 53 K N 3.171 123.566 120.400 -0.008 0.000 2.322 53 K HA 0.113 4.433 4.320 -0.000 0.000 0.283 53 K C -0.562 176.033 176.600 -0.008 0.000 1.042 53 K CA -0.279 56.005 56.287 -0.005 0.000 0.958 53 K CB 0.682 33.183 32.500 0.003 0.000 0.984 53 K HN 0.327 nan 8.250 nan 0.000 0.473 54 V N 2.032 121.939 119.914 -0.012 0.000 3.619 54 V HA -0.272 3.848 4.120 -0.000 0.000 0.515 54 V C -0.348 175.735 176.094 -0.020 0.000 0.682 54 V CA 1.280 63.571 62.300 -0.014 0.000 2.068 54 V CB -1.424 30.392 31.823 -0.010 0.000 2.485 54 V HN 1.139 nan 8.190 nan 0.000 0.512 55 T N 1.601 116.141 114.554 -0.024 0.000 2.792 55 T HA 0.854 5.204 4.350 -0.000 0.000 0.303 55 T C -0.633 174.050 174.700 -0.029 0.000 1.310 55 T CA -0.127 61.954 62.100 -0.032 0.000 1.007 55 T CB 2.198 71.036 68.868 -0.049 0.000 1.335 55 T HN 1.676 nan 8.240 nan 0.000 0.504 56 S N -1.194 114.488 115.700 -0.030 0.000 2.651 56 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 56 S C 1.030 175.614 174.600 -0.026 0.000 1.148 56 S CA -0.178 58.008 58.200 -0.023 0.000 0.837 56 S CB 1.360 64.551 63.200 -0.015 0.000 1.138 56 S HN 0.806 nan 8.310 nan 0.000 0.478 57 T N 2.496 117.039 114.554 -0.018 0.000 2.788 57 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 57 T C 1.346 176.040 174.700 -0.010 0.000 1.044 57 T CA 1.144 63.235 62.100 -0.014 0.000 1.139 57 T CB -0.245 68.620 68.868 -0.005 0.000 0.867 57 T HN 0.397 nan 8.240 nan 0.000 0.454 58 L N 0.449 121.667 121.223 -0.008 0.000 2.610 58 L HA 0.319 4.659 4.340 -0.000 0.000 0.232 58 L C 0.578 177.445 176.870 -0.005 0.000 1.149 58 L CA -0.001 54.837 54.840 -0.004 0.000 0.872 58 L CB -1.631 40.427 42.059 -0.001 0.000 0.992 58 L HN 0.267 nan 8.230 nan 0.000 0.447 59 L N 0.995 122.210 121.223 -0.013 0.000 2.418 59 L HA 0.106 4.446 4.340 -0.000 0.000 0.274 59 L C 0.592 177.454 176.870 -0.012 0.000 1.135 59 L CA 0.045 54.876 54.840 -0.014 0.000 0.870 59 L CB 0.294 42.340 42.059 -0.023 0.000 1.154 59 L HN 0.066 nan 8.230 nan 0.000 0.462 60 E N 3.431 123.629 120.200 -0.003 0.000 1.985 60 E HA -0.012 4.338 4.350 -0.000 0.000 0.268 60 E C 0.680 177.280 176.600 -0.001 0.000 1.219 60 E CA 0.589 56.991 56.400 0.003 0.000 0.942 60 E CB 0.470 30.176 29.700 0.009 0.000 1.045 60 E HN 0.715 nan 8.360 nan 0.000 0.413 61 Q N 3.004 122.801 119.800 -0.005 0.000 2.245 61 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 61 Q C 0.073 176.081 176.000 0.014 0.000 0.955 61 Q CA 0.960 56.758 55.803 -0.010 0.000 0.870 61 Q CB 0.293 29.008 28.738 -0.037 0.000 0.945 61 Q HN 0.562 nan 8.270 nan 0.000 0.461 62 D N 0.901 121.318 120.400 0.029 0.000 2.387 62 D HA -0.010 4.630 4.640 -0.000 0.000 0.257 62 D C -0.143 176.172 176.300 0.024 0.000 1.198 62 D CA 0.418 54.440 54.000 0.037 0.000 0.945 62 D CB -0.214 40.610 40.800 0.040 0.000 0.907 62 D HN 0.095 nan 8.370 nan 0.000 0.518 63 S N -0.884 114.815 115.700 -0.002 0.000 3.488 63 S HA -0.196 4.274 4.470 -0.000 0.000 0.855 63 S C -0.405 174.168 174.600 -0.044 0.000 1.215 63 S CA 0.581 58.773 58.200 -0.014 0.000 0.871 63 S CB -0.139 63.053 63.200 -0.013 0.000 0.571 63 S HN 0.259 nan 8.310 nan 0.000 0.285 64 T N 3.361 117.873 114.554 -0.069 0.000 3.548 64 T HA 0.491 4.841 4.350 -0.000 0.000 0.329 64 T C 0.206 174.816 174.700 -0.149 0.000 0.960 64 T CA -0.079 61.911 62.100 -0.183 0.000 1.041 64 T CB 1.321 70.010 68.868 -0.300 0.000 1.065 64 T HN 0.769 nan 8.240 nan 0.000 0.459 65 E N 1.219 121.351 120.200 -0.114 0.000 2.676 65 E HA 0.312 4.662 4.350 -0.000 0.000 0.225 65 E C 0.796 177.453 176.600 0.095 0.000 0.944 65 E CA -0.468 55.957 56.400 0.043 0.000 1.156 65 E CB 0.513 30.237 29.700 0.040 0.000 1.117 65 E HN 0.376 nan 8.360 nan 0.000 0.523 66 K N -0.083 120.294 120.400 -0.038 0.000 2.585 66 K HA 0.243 4.563 4.320 -0.000 0.000 0.210 66 K C -0.486 176.120 176.600 0.010 0.000 1.504 66 K CA -0.257 56.056 56.287 0.043 0.000 1.029 66 K CB 1.106 33.606 32.500 -0.001 0.000 1.332 66 K HN -0.063 nan 8.250 nan 0.000 0.569 67 L N 1.785 122.882 121.223 -0.209 0.000 2.305 67 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 67 L C -1.208 175.448 176.870 -0.355 0.000 1.013 67 L CA -0.474 54.262 54.840 -0.172 0.000 0.819 67 L CB 0.639 42.609 42.059 -0.148 0.000 1.227 67 L HN 0.005 nan 8.230 nan 0.000 0.417 68 Y N 1.871 122.157 120.300 -0.025 0.000 2.477 68 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 68 Y C 0.112 175.991 175.900 -0.035 0.000 0.981 68 Y CA -0.897 57.188 58.100 -0.024 0.000 1.033 68 Y CB 2.105 40.549 38.460 -0.027 0.000 1.245 68 Y HN 0.368 nan 8.280 nan 0.000 0.455 69 K N 3.207 123.684 120.400 0.129 0.000 2.276 69 K HA 0.365 4.685 4.320 -0.000 0.000 0.285 69 K C -0.050 176.591 176.600 0.068 0.000 1.062 69 K CA -0.032 56.298 56.287 0.072 0.000 0.918 69 K CB 0.470 33.001 32.500 0.052 0.000 1.055 69 K HN 0.836 nan 8.250 nan 0.000 0.477 70 L N 2.576 123.822 121.223 0.039 0.000 2.388 70 L HA 0.186 4.526 4.340 -0.000 0.000 0.209 70 L C 1.047 177.930 176.870 0.021 0.000 1.061 70 L CA 0.268 55.116 54.840 0.013 0.000 0.834 70 L CB 0.038 42.091 42.059 -0.009 0.000 1.029 70 L HN 0.706 nan 8.230 nan 0.000 0.473 71 N N -1.390 117.328 118.700 0.031 0.000 3.229 71 N HA 0.127 4.867 4.740 -0.000 0.000 0.315 71 N C -0.517 175.021 175.510 0.047 0.000 1.520 71 N CA -0.674 52.396 53.050 0.034 0.000 0.769 71 N CB 1.931 40.436 38.487 0.029 0.000 1.766 71 N HN -0.180 nan 8.380 nan 0.000 0.618 72 D N 0.122 120.555 120.400 0.055 0.000 2.354 72 D HA 0.083 4.723 4.640 -0.000 0.000 0.209 72 D C 0.313 176.659 176.300 0.076 0.000 1.015 72 D CA 1.027 55.066 54.000 0.066 0.000 0.867 72 D CB 0.442 41.285 40.800 0.072 0.000 0.933 72 D HN 0.337 nan 8.370 nan 0.000 0.520 73 K N -0.391 120.058 120.400 0.081 0.000 2.402 73 K HA 0.296 4.616 4.320 -0.000 0.000 0.203 73 K C 0.404 177.075 176.600 0.118 0.000 1.077 73 K CA 0.127 56.482 56.287 0.113 0.000 1.051 73 K CB 1.965 34.547 32.500 0.137 0.000 0.907 73 K HN 0.003 nan 8.250 nan 0.000 0.554 74 I N 0.893 121.514 120.570 0.085 0.000 2.582 74 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 74 I C -0.953 175.207 176.117 0.073 0.000 1.066 74 I CA -1.043 60.312 61.300 0.090 0.000 1.053 74 I CB 2.161 40.201 38.000 0.066 0.000 1.241 74 I HN -0.110 nan 8.210 nan 0.000 0.421 75 A N 4.824 127.693 122.820 0.082 0.000 2.566 75 A HA 0.944 5.263 4.320 -0.000 0.000 0.292 75 A C -1.123 176.476 177.584 0.026 0.000 1.112 75 A CA -0.636 51.429 52.037 0.046 0.000 0.707 75 A CB 2.136 21.154 19.000 0.029 0.000 1.302 75 A HN 0.636 nan 8.150 nan 0.000 0.409 76 V N -2.562 117.340 119.914 -0.020 0.000 3.007 76 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 76 V C -0.109 175.990 176.094 0.008 0.000 1.120 76 V CA -0.420 61.820 62.300 -0.099 0.000 0.980 76 V CB 1.250 32.855 31.823 -0.364 0.000 1.033 76 V HN 2.071 nan 8.190 nan 0.000 0.429 77 A N 2.591 125.415 122.820 0.006 0.000 2.330 77 A HA 0.896 5.216 4.320 -0.000 0.000 0.327 77 A C -0.642 177.010 177.584 0.114 0.000 1.155 77 A CA -0.718 51.340 52.037 0.035 0.000 0.803 77 A CB 1.635 20.612 19.000 -0.038 0.000 1.208 77 A HN 1.273 nan 8.150 nan 0.000 0.477 78 V N 1.179 121.175 119.914 0.137 0.000 2.513 78 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 78 V C 0.290 176.377 176.094 -0.011 0.000 1.035 78 V CA -0.095 62.263 62.300 0.095 0.000 0.889 78 V CB 1.642 33.573 31.823 0.181 0.000 0.988 78 V HN 1.257 nan 8.190 nan 0.000 0.440 79 A N 3.283 126.043 122.820 -0.100 0.000 2.410 79 A HA 0.947 5.267 4.320 -0.000 0.000 0.289 79 A C 0.174 177.686 177.584 -0.120 0.000 1.200 79 A CA 0.269 52.252 52.037 -0.090 0.000 0.751 79 A CB 1.050 19.994 19.000 -0.093 0.000 1.161 79 A HN 1.754 nan 8.150 nan 0.000 0.459 80 G N 0.740 109.496 108.800 -0.075 0.000 2.247 80 G HA2 0.267 4.227 3.960 -0.000 0.000 0.229 80 G HA3 0.267 4.227 3.960 -0.000 0.000 0.229 80 G C -1.268 173.608 174.900 -0.040 0.000 1.345 80 G CA -0.958 44.101 45.100 -0.068 0.000 1.100 80 G HN 0.819 nan 8.290 nan 0.000 0.473 81 L N 2.450 123.651 121.223 -0.036 0.000 2.456 81 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 81 L C 2.211 179.075 176.870 -0.010 0.000 1.124 81 L CA 0.986 55.820 54.840 -0.010 0.000 0.880 81 L CB -0.444 41.617 42.059 0.002 0.000 1.192 81 L HN 0.777 nan 8.230 nan 0.000 0.463 82 T N 2.778 117.340 114.554 0.013 0.000 2.665 82 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 82 T C 1.877 176.584 174.700 0.013 0.000 1.035 82 T CA 1.947 64.066 62.100 0.033 0.000 1.151 82 T CB 0.174 69.084 68.868 0.071 0.000 0.862 82 T HN 0.750 nan 8.240 nan 0.000 0.438 83 A N 1.684 124.518 122.820 0.023 0.000 1.933 83 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 83 A C 2.081 179.687 177.584 0.036 0.000 1.175 83 A CA 1.850 53.902 52.037 0.025 0.000 0.628 83 A CB -0.631 18.388 19.000 0.032 0.000 0.814 83 A HN 0.370 nan 8.150 nan 0.000 0.444 84 D N -0.052 120.380 120.400 0.053 0.000 2.144 84 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 84 D C 2.195 178.510 176.300 0.025 0.000 0.978 84 D CA 1.371 55.454 54.000 0.137 0.000 0.833 84 D CB -0.333 40.574 40.800 0.178 0.000 0.961 84 D HN 0.423 nan 8.370 nan 0.000 0.470 85 A N 0.988 123.783 122.820 -0.042 0.000 1.898 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 85 A C 2.017 179.551 177.584 -0.084 0.000 1.181 85 A CA 1.240 53.248 52.037 -0.048 0.000 0.620 85 A CB -0.450 18.515 19.000 -0.060 0.000 0.819 85 A HN 0.149 nan 8.150 nan 0.000 0.442 86 E N -0.239 119.877 120.200 -0.140 0.000 2.118 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 86 E C 1.908 178.444 176.600 -0.106 0.000 0.992 86 E CA 1.064 57.357 56.400 -0.179 0.000 0.804 86 E CB -0.278 29.358 29.700 -0.106 0.000 0.741 86 E HN 0.542 nan 8.360 nan 0.000 0.458 87 I N 1.104 121.639 120.570 -0.058 0.000 2.127 87 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 87 I C 2.504 178.544 176.117 -0.127 0.000 1.075 87 I CA 1.343 62.617 61.300 -0.043 0.000 1.334 87 I CB -1.076 36.958 38.000 0.056 0.000 1.040 87 I HN 0.157 nan 8.210 nan 0.000 0.405 88 L N 0.033 121.127 121.223 -0.216 0.000 2.093 88 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 88 L C 2.605 179.382 176.870 -0.154 0.000 1.085 88 L CA 1.082 55.787 54.840 -0.224 0.000 0.755 88 L CB -0.419 41.534 42.059 -0.177 0.000 0.904 88 L HN 0.145 nan 8.230 nan 0.000 0.435 89 I N 0.271 120.747 120.570 -0.157 0.000 2.163 89 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 89 I C 2.347 178.385 176.117 -0.132 0.000 1.085 89 I CA 1.711 62.882 61.300 -0.215 0.000 1.347 89 I CB -0.385 37.432 38.000 -0.305 0.000 1.044 89 I HN 0.375 nan 8.210 nan 0.000 0.408 90 N N 0.541 119.181 118.700 -0.099 0.000 2.166 90 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 90 N C 1.868 177.359 175.510 -0.030 0.000 1.019 90 N CA 2.220 55.241 53.050 -0.049 0.000 0.856 90 N CB -0.154 38.315 38.487 -0.029 0.000 0.993 90 N HN 0.439 nan 8.380 nan 0.000 0.426 91 T N -2.980 111.549 114.554 -0.043 0.000 2.904 91 T HA 0.115 4.465 4.350 -0.000 0.000 0.267 91 T C 1.894 176.594 174.700 -0.000 0.000 1.059 91 T CA 0.982 63.072 62.100 -0.017 0.000 1.137 91 T CB -0.568 68.280 68.868 -0.033 0.000 0.879 91 T HN 0.217 nan 8.240 nan 0.000 0.467 92 A N 1.988 124.785 122.820 -0.037 0.000 1.898 92 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 92 A C 2.593 180.186 177.584 0.016 0.000 1.181 92 A CA 1.205 53.233 52.037 -0.016 0.000 0.620 92 A CB -0.637 18.310 19.000 -0.089 0.000 0.819 92 A HN 0.536 nan 8.150 nan 0.000 0.442 93 R N -0.536 119.959 120.500 -0.008 0.000 2.105 93 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 93 R C 1.856 178.172 176.300 0.027 0.000 1.135 93 R CA 1.398 57.501 56.100 0.006 0.000 0.967 93 R CB -0.360 29.941 30.300 0.002 0.000 0.861 93 R HN 0.440 nan 8.270 nan 0.000 0.442 94 I N -0.216 120.378 120.570 0.040 0.000 2.202 94 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 94 I C 2.300 178.471 176.117 0.090 0.000 1.091 94 I CA 1.583 62.917 61.300 0.055 0.000 1.368 94 I CB -1.334 36.699 38.000 0.055 0.000 1.058 94 I HN 0.199 nan 8.210 nan 0.000 0.410 95 H N 1.614 120.689 119.070 0.008 0.000 2.387 95 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 95 H C 2.117 177.478 175.328 0.055 0.000 1.099 95 H CA 1.926 57.989 56.048 0.026 0.000 1.315 95 H CB 0.053 29.813 29.762 -0.003 0.000 1.380 95 H HN 0.276 nan 8.280 nan 0.000 0.513 96 A N 0.231 123.026 122.820 -0.043 0.000 1.898 96 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 96 A C 2.286 179.866 177.584 -0.007 0.000 1.181 96 A CA 1.524 53.514 52.037 -0.077 0.000 0.620 96 A CB -0.294 18.685 19.000 -0.035 0.000 0.819 96 A HN 0.449 nan 8.150 nan 0.000 0.442 97 Q N 0.188 119.995 119.800 0.011 0.000 2.119 97 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 97 Q C 1.742 177.753 176.000 0.018 0.000 0.972 97 Q CA 1.222 57.039 55.803 0.023 0.000 0.847 97 Q CB -0.570 28.181 28.738 0.022 0.000 0.903 97 Q HN 0.645 nan 8.270 nan 0.000 0.433 98 N N 0.099 118.805 118.700 0.010 0.000 2.120 98 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 98 N C 1.686 177.179 175.510 -0.029 0.000 1.024 98 N CA 0.952 53.997 53.050 -0.007 0.000 0.852 98 N CB -0.450 38.053 38.487 0.027 0.000 1.003 98 N HN 0.320 nan 8.380 nan 0.000 0.424 99 Y N 1.160 121.376 120.300 -0.140 0.000 2.145 99 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 99 Y C 2.277 178.182 175.900 0.009 0.000 1.145 99 Y CA 1.044 59.107 58.100 -0.063 0.000 1.148 99 Y CB -0.330 38.057 38.460 -0.122 0.000 0.981 99 Y HN -0.020 nan 8.280 nan 0.000 0.507 100 L N 1.084 122.419 121.223 0.188 0.000 2.083 100 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 100 L C 2.310 179.185 176.870 0.007 0.000 1.083 100 L CA 2.023 56.938 54.840 0.125 0.000 0.752 100 L CB -0.825 41.293 42.059 0.098 0.000 0.899 100 L HN 0.222 nan 8.230 nan 0.000 0.433 101 K N -1.659 118.718 120.400 -0.039 0.000 2.103 101 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 101 K C 1.771 178.273 176.600 -0.164 0.000 1.052 101 K CA 1.660 57.901 56.287 -0.077 0.000 0.945 101 K CB -0.058 32.402 32.500 -0.066 0.000 0.722 101 K HN 0.375 nan 8.250 nan 0.000 0.443 102 T N -0.398 113.976 114.554 -0.300 0.000 2.770 102 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 102 T C 0.908 175.232 174.700 -0.627 0.000 1.039 102 T CA 1.201 62.963 62.100 -0.563 0.000 1.142 102 T CB -0.156 68.146 68.868 -0.943 0.000 0.868 102 T HN 0.257 nan 8.240 nan 0.000 0.435 103 Y N 0.440 120.574 120.300 -0.278 0.000 2.444 103 Y HA 0.405 4.955 4.550 -0.000 0.000 0.249 103 Y C 1.067 176.900 175.900 -0.112 0.000 1.134 103 Y CA -1.052 56.907 58.100 -0.236 0.000 1.261 103 Y CB -0.090 38.123 38.460 -0.412 0.000 1.143 103 Y HN 0.054 nan 8.280 nan 0.000 0.523 104 N N 1.773 120.496 118.700 0.039 0.000 2.735 104 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 104 N C -0.873 174.690 175.510 0.088 0.000 1.083 104 N CA 1.211 54.291 53.050 0.050 0.000 0.703 104 N CB -0.988 37.516 38.487 0.027 0.000 1.005 104 N HN 0.569 nan 8.380 nan 0.000 0.550 105 E N -0.232 120.057 120.200 0.148 0.000 2.366 105 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 105 E C -1.165 175.583 176.600 0.247 0.000 0.923 105 E CA -0.817 55.685 56.400 0.170 0.000 0.761 105 E CB 1.428 31.231 29.700 0.172 0.000 1.231 105 E HN 0.012 nan 8.360 nan 0.000 0.443 106 D N 1.686 122.175 120.400 0.148 0.000 2.399 106 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 106 D C 0.069 176.376 176.300 0.011 0.000 1.133 106 D CA 0.162 54.220 54.000 0.097 0.000 0.890 106 D CB 0.921 41.751 40.800 0.051 0.000 1.201 106 D HN 0.362 nan 8.370 nan 0.000 0.432 107 I N 2.174 122.644 120.570 -0.166 0.000 2.556 107 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 107 I C -2.157 173.702 176.117 -0.430 0.000 1.114 107 I CA -1.555 59.343 61.300 -0.671 0.000 1.418 107 I CB 0.827 38.411 38.000 -0.694 0.000 1.394 107 I HN 0.016 nan 8.210 nan 0.000 0.552 108 P HA -0.013 nan 4.420 nan 0.000 0.268 108 P C 0.885 178.053 177.300 -0.221 0.000 1.204 108 P CA -0.239 62.712 63.100 -0.247 0.000 0.768 108 P CB 0.821 32.397 31.700 -0.207 0.000 0.842 109 V N 3.358 123.200 119.914 -0.120 0.000 2.278 109 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 109 V C 2.176 178.090 176.094 -0.300 0.000 1.062 109 V CA 2.291 64.521 62.300 -0.117 0.000 1.038 109 V CB -1.028 30.839 31.823 0.073 0.000 0.646 109 V HN 0.714 nan 8.190 nan 0.000 0.447 110 E N -0.091 119.942 120.200 -0.278 0.000 2.110 110 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 110 E C 2.191 178.524 176.600 -0.445 0.000 0.988 110 E CA 1.598 57.692 56.400 -0.509 0.000 0.804 110 E CB -0.170 29.391 29.700 -0.232 0.000 0.745 110 E HN 0.649 nan 8.360 nan 0.000 0.458 111 I N 1.128 121.530 120.570 -0.279 0.000 2.226 111 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 111 I C 2.647 178.652 176.117 -0.188 0.000 1.100 111 I CA 0.789 61.968 61.300 -0.202 0.000 1.374 111 I CB -0.212 37.683 38.000 -0.176 0.000 1.057 111 I HN 0.274 nan 8.210 nan 0.000 0.413 112 L N 0.124 121.205 121.223 -0.237 0.000 2.093 112 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 112 L C 2.484 179.143 176.870 -0.352 0.000 1.085 112 L CA 1.159 55.911 54.840 -0.148 0.000 0.755 112 L CB -0.039 41.924 42.059 -0.159 0.000 0.904 112 L HN -0.047 nan 8.230 nan 0.000 0.435 113 V N 0.334 119.862 119.914 -0.644 0.000 2.343 113 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 113 V C 2.771 178.344 176.094 -0.868 0.000 1.051 113 V CA 2.123 63.813 62.300 -1.017 0.000 1.036 113 V CB -0.722 30.231 31.823 -1.449 0.000 0.654 113 V HN 0.515 nan 8.190 nan 0.000 0.451 114 R N 0.002 120.009 120.500 -0.822 0.000 2.081 114 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 114 R C 2.459 178.575 176.300 -0.307 0.000 1.131 114 R CA 1.839 57.564 56.100 -0.625 0.000 0.960 114 R CB -0.207 29.881 30.300 -0.354 0.000 0.856 114 R HN 0.333 nan 8.270 nan 0.000 0.436 115 R N 0.904 121.238 120.500 -0.278 0.000 2.073 115 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 115 R C 2.199 178.377 176.300 -0.203 0.000 1.134 115 R CA 1.495 57.436 56.100 -0.265 0.000 0.952 115 R CB -0.854 29.151 30.300 -0.491 0.000 0.850 115 R HN 0.313 nan 8.270 nan 0.000 0.433 116 L N -0.146 120.960 121.223 -0.194 0.000 2.083 116 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 116 L C 2.086 178.939 176.870 -0.029 0.000 1.083 116 L CA 1.627 56.409 54.840 -0.096 0.000 0.752 116 L CB -0.249 41.789 42.059 -0.035 0.000 0.899 116 L HN 0.273 nan 8.230 nan 0.000 0.433 117 S N -0.513 115.153 115.700 -0.055 0.000 2.383 117 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 117 S C 1.421 176.060 174.600 0.065 0.000 1.026 117 S CA 1.165 59.393 58.200 0.048 0.000 0.981 117 S CB -0.215 63.032 63.200 0.078 0.000 0.818 117 S HN 0.449 nan 8.310 nan 0.000 0.472 118 D N 1.436 121.849 120.400 0.022 0.000 2.144 118 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 118 D C 1.848 178.195 176.300 0.078 0.000 0.978 118 D CA 0.608 54.638 54.000 0.050 0.000 0.833 118 D CB -0.223 40.587 40.800 0.016 0.000 0.961 118 D HN 0.249 nan 8.370 nan 0.000 0.470 119 I N 1.097 121.700 120.570 0.056 0.000 2.179 119 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 119 I C 2.123 178.360 176.117 0.200 0.000 1.088 119 I CA 1.194 62.564 61.300 0.118 0.000 1.357 119 I CB -0.685 37.332 38.000 0.028 0.000 1.051 119 I HN 0.039 nan 8.210 nan 0.000 0.409 120 K N 0.137 120.609 120.400 0.120 0.000 2.057 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 120 K C 2.142 178.847 176.600 0.175 0.000 1.049 120 K CA 1.048 57.430 56.287 0.159 0.000 0.931 120 K CB -0.237 32.330 32.500 0.110 0.000 0.714 120 K HN 0.259 nan 8.250 nan 0.000 0.440 121 Q N 0.730 120.606 119.800 0.127 0.000 2.135 121 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 121 Q C 2.052 178.078 176.000 0.043 0.000 0.981 121 Q CA 2.032 57.885 55.803 0.085 0.000 0.856 121 Q CB -0.386 28.400 28.738 0.081 0.000 0.902 121 Q HN 0.419 nan 8.270 nan 0.000 0.425 122 G N -0.387 108.457 108.800 0.074 0.000 2.446 122 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 122 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 122 G C 0.955 175.653 174.900 -0.336 0.000 1.168 122 G CA 0.872 45.896 45.100 -0.126 0.000 0.771 122 G HN 0.415 nan 8.290 nan 0.000 0.551 123 Y N 0.940 121.139 120.300 -0.169 0.000 2.716 123 Y HA 0.035 4.585 4.550 -0.000 0.000 0.302 123 Y C 2.888 178.681 175.900 -0.179 0.000 1.160 123 Y CA 1.198 59.201 58.100 -0.161 0.000 1.362 123 Y CB -0.130 38.286 38.460 -0.073 0.000 0.988 123 Y HN 0.136 nan 8.280 nan 0.000 0.546 124 T N -1.648 112.870 114.554 -0.060 0.000 3.037 124 T HA -0.032 4.318 4.350 -0.000 0.000 0.251 124 T C 1.690 176.284 174.700 -0.177 0.000 1.079 124 T CA 0.666 62.707 62.100 -0.098 0.000 1.067 124 T CB 0.245 69.080 68.868 -0.055 0.000 0.948 124 T HN 0.355 nan 8.240 nan 0.000 0.496 125 Q N -0.080 119.577 119.800 -0.238 0.000 2.322 125 Q HA 0.117 4.457 4.340 -0.000 0.000 0.250 125 Q C -0.386 175.552 176.000 -0.104 0.000 0.853 125 Q CA -0.021 55.680 55.803 -0.169 0.000 0.951 125 Q CB 0.669 29.374 28.738 -0.056 0.000 1.114 125 Q HN 0.726 nan 8.270 nan 0.000 0.523 126 H N -4.759 114.264 119.070 -0.078 0.000 3.017 126 H HA 0.615 5.171 4.556 -0.000 0.000 0.346 126 H C 0.331 175.576 175.328 -0.139 0.000 1.286 126 H CA -0.279 55.716 56.048 -0.089 0.000 1.120 126 H CB 1.122 30.843 29.762 -0.069 0.000 1.860 126 H HN 0.043 nan 8.280 nan 0.000 0.542 127 G N -0.448 108.377 108.800 0.040 0.000 2.232 127 G HA2 0.011 3.971 3.960 -0.000 0.000 0.226 127 G HA3 0.011 3.971 3.960 -0.000 0.000 0.226 127 G C 1.294 176.143 174.900 -0.085 0.000 0.996 127 G CA 0.683 45.751 45.100 -0.053 0.000 0.626 127 G HN 2.007 nan 8.290 nan 0.000 0.509 128 G N -0.279 108.475 108.800 -0.078 0.000 2.203 128 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 128 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 128 G C 0.335 175.200 174.900 -0.059 0.000 1.012 128 G CA 1.108 46.174 45.100 -0.056 0.000 0.749 128 G HN 1.395 nan 8.290 nan 0.000 0.512 129 L N -0.653 120.514 121.223 -0.092 0.000 2.334 129 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 129 L C 1.321 178.182 176.870 -0.016 0.000 1.018 129 L CA -1.479 53.327 54.840 -0.056 0.000 0.811 129 L CB 1.193 43.205 42.059 -0.079 0.000 1.271 129 L HN 0.407 nan 8.230 nan 0.000 0.443 130 R N 0.641 121.132 120.500 -0.016 0.000 2.641 130 R HA 0.399 4.739 4.340 -0.000 0.000 0.269 130 R C -2.614 173.651 176.300 -0.058 0.000 1.074 130 R CA -1.290 54.792 56.100 -0.030 0.000 1.133 130 R CB -0.256 30.017 30.300 -0.044 0.000 1.029 130 R HN 0.217 nan 8.270 nan 0.000 0.488 131 P HA 0.078 nan 4.420 nan 0.000 0.275 131 P C -0.953 176.201 177.300 -0.243 0.000 1.266 131 P CA -0.346 62.700 63.100 -0.089 0.000 0.793 131 P CB 0.314 32.012 31.700 -0.004 0.000 1.074 132 F N -0.481 119.369 119.950 -0.166 0.000 2.427 132 F HA 0.359 4.886 4.527 -0.000 0.000 0.352 132 F C 1.685 177.405 175.800 -0.133 0.000 1.100 132 F CA 0.149 58.041 58.000 -0.180 0.000 1.191 132 F CB 0.199 39.054 39.000 -0.242 0.000 1.128 132 F HN 0.246 nan 8.300 nan 0.000 0.533 133 G N 3.282 112.107 108.800 0.042 0.000 3.458 133 G HA2 0.447 4.407 3.960 -0.000 0.000 0.256 133 G HA3 0.447 4.407 3.960 -0.000 0.000 0.256 133 G C -0.839 174.022 174.900 -0.065 0.000 0.938 133 G CA -0.082 45.014 45.100 -0.007 0.000 1.890 133 G HN 0.427 nan 8.290 nan 0.000 0.639 134 V N -0.112 119.728 119.914 -0.123 0.000 2.971 134 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 134 V C -0.362 175.507 176.094 -0.376 0.000 1.130 134 V CA -0.764 61.345 62.300 -0.317 0.000 0.964 134 V CB 2.437 33.938 31.823 -0.537 0.000 1.029 134 V HN 0.313 nan 8.190 nan 0.000 0.427 135 S N 2.665 118.104 115.700 -0.436 0.000 2.557 135 S HA 0.804 5.274 4.470 -0.000 0.000 0.291 135 S C -1.187 173.171 174.600 -0.405 0.000 1.116 135 S CA -0.353 57.662 58.200 -0.308 0.000 0.992 135 S CB 1.176 64.287 63.200 -0.148 0.000 1.028 135 S HN 0.473 nan 8.310 nan 0.000 0.484 136 F N 2.016 121.883 119.950 -0.139 0.000 2.538 136 F HA 0.628 5.155 4.527 0.000 0.000 0.325 136 F C -0.014 175.605 175.800 -0.300 0.000 1.066 136 F CA -0.994 56.807 58.000 -0.331 0.000 0.946 136 F CB 1.369 39.932 39.000 -0.728 0.000 1.199 136 F HN 0.279 nan 8.300 nan 0.000 0.473 137 I N 2.856 123.379 120.570 -0.078 0.000 2.410 137 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 137 I C -1.338 174.735 176.117 -0.073 0.000 1.009 137 I CA -0.760 60.534 61.300 -0.010 0.000 1.111 137 I CB 1.266 39.256 38.000 -0.017 0.000 1.262 137 I HN 0.447 nan 8.210 nan 0.000 0.443 138 Y N 4.791 125.186 120.300 0.159 0.000 2.320 138 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 138 Y C 0.453 176.436 175.900 0.139 0.000 1.055 138 Y CA -0.837 57.336 58.100 0.121 0.000 1.143 138 Y CB 1.552 40.093 38.460 0.135 0.000 1.193 138 Y HN 0.555 nan 8.280 nan 0.000 0.477 139 A N 2.571 125.531 122.820 0.232 0.000 2.311 139 A HA 0.861 5.181 4.320 -0.000 0.000 0.306 139 A C -0.009 177.698 177.584 0.204 0.000 1.189 139 A CA -0.080 52.068 52.037 0.185 0.000 0.791 139 A CB 0.387 19.446 19.000 0.099 0.000 1.172 139 A HN 0.914 nan 8.150 nan 0.000 0.481 140 G N 0.029 108.973 108.800 0.239 0.000 2.682 140 G HA2 0.570 4.530 3.960 -0.000 0.000 0.290 140 G HA3 0.570 4.530 3.960 -0.000 0.000 0.290 140 G C -2.012 173.044 174.900 0.260 0.000 1.425 140 G CA -0.485 44.751 45.100 0.226 0.000 0.807 140 G HN 1.045 nan 8.290 nan 0.000 0.482 141 Y N 0.932 121.268 120.300 0.060 0.000 2.457 141 Y HA 0.589 5.139 4.550 -0.000 0.000 0.343 141 Y C -1.409 174.461 175.900 -0.051 0.000 0.994 141 Y CA -0.924 57.144 58.100 -0.054 0.000 1.031 141 Y CB 2.237 40.582 38.460 -0.192 0.000 1.246 141 Y HN 0.886 nan 8.280 nan 0.000 0.449 142 D N 1.964 121.904 120.400 -0.767 0.000 2.570 142 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 142 D C -0.582 175.270 176.300 -0.746 0.000 1.178 142 D CA -0.668 53.036 54.000 -0.493 0.000 0.881 142 D CB 1.104 41.774 40.800 -0.217 0.000 1.453 142 D HN 0.461 nan 8.370 nan 0.000 0.447 143 D N -0.232 119.956 120.400 -0.352 0.000 2.338 143 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 143 D C 0.815 176.969 176.300 -0.245 0.000 1.095 143 D CA 0.061 53.913 54.000 -0.246 0.000 0.888 143 D CB 0.023 40.781 40.800 -0.069 0.000 0.899 143 D HN 0.485 nan 8.370 nan 0.000 0.525 144 R N -0.582 119.731 120.500 -0.311 0.000 2.437 144 R HA 0.318 4.658 4.340 -0.000 0.000 0.257 144 R C 0.576 176.573 176.300 -0.504 0.000 0.927 144 R CA 0.230 56.088 56.100 -0.404 0.000 1.078 144 R CB 0.554 30.566 30.300 -0.481 0.000 1.161 144 R HN 0.229 nan 8.270 nan 0.000 0.529 145 G N -0.649 107.972 108.800 -0.298 0.000 2.894 145 G HA2 0.126 4.086 3.960 -0.000 0.000 0.164 145 G HA3 0.126 4.086 3.960 -0.000 0.000 0.164 145 G C -1.513 173.171 174.900 -0.360 0.000 1.180 145 G CA -0.642 44.156 45.100 -0.503 0.000 0.997 145 G HN 0.044 nan 8.290 nan 0.000 0.572 146 Y N 1.889 122.285 120.300 0.160 0.000 2.465 146 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 146 Y C 0.910 176.855 175.900 0.074 0.000 1.102 146 Y CA 0.470 58.684 58.100 0.190 0.000 1.358 146 Y CB 0.772 39.352 38.460 0.201 0.000 1.213 146 Y HN 0.241 nan 8.280 nan 0.000 0.525 147 Q N 2.352 122.276 119.800 0.207 0.000 2.423 147 Q HA 0.689 5.029 4.340 -0.000 0.000 0.278 147 Q C -1.829 174.179 176.000 0.014 0.000 1.097 147 Q CA -1.232 54.586 55.803 0.024 0.000 0.809 147 Q CB 2.965 31.723 28.738 0.034 0.000 1.391 147 Q HN 0.508 nan 8.270 nan 0.000 0.428 148 L N 1.894 123.001 121.223 -0.193 0.000 2.438 148 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 148 L C -1.991 174.785 176.870 -0.158 0.000 0.972 148 L CA -0.198 54.619 54.840 -0.038 0.000 0.831 148 L CB 1.362 43.443 42.059 0.036 0.000 1.273 148 L HN 0.593 nan 8.230 nan 0.000 0.405 149 Y N 1.544 122.030 120.300 0.310 0.000 2.605 149 Y HA 0.791 5.341 4.550 -0.000 0.000 0.343 149 Y C 0.072 176.289 175.900 0.530 0.000 1.036 149 Y CA -0.793 57.546 58.100 0.398 0.000 1.065 149 Y CB 2.619 41.221 38.460 0.236 0.000 1.288 149 Y HN 0.449 nan 8.280 nan 0.000 0.481 150 T N 1.304 116.307 114.554 0.748 0.000 2.933 150 T HA 0.640 4.990 4.350 -0.000 0.000 0.305 150 T C -1.476 173.563 174.700 0.565 0.000 1.092 150 T CA -0.703 61.728 62.100 0.552 0.000 1.008 150 T CB 0.784 69.865 68.868 0.356 0.000 1.102 150 T HN 0.731 nan 8.240 nan 0.000 0.469 151 S N 3.070 119.059 115.700 0.481 0.000 2.549 151 S HA 0.825 5.295 4.470 -0.000 0.000 0.280 151 S C -0.797 173.930 174.600 0.212 0.000 1.109 151 S CA -0.960 57.484 58.200 0.407 0.000 0.905 151 S CB 1.605 65.119 63.200 0.524 0.000 1.081 151 S HN 0.917 nan 8.310 nan 0.000 0.477 152 N N 0.155 118.947 118.700 0.153 0.000 2.701 152 N HA 0.666 5.406 4.740 -0.000 0.000 0.290 152 N C -2.712 172.829 175.510 0.052 0.000 1.338 152 N CA -2.156 50.928 53.050 0.056 0.000 0.799 152 N CB 0.159 38.675 38.487 0.050 0.000 1.491 152 N HN 0.232 nan 8.380 nan 0.000 0.540 153 P HA -0.229 nan 4.420 nan 0.000 0.218 153 P C 0.902 178.235 177.300 0.055 0.000 1.146 153 P CA 1.898 65.020 63.100 0.037 0.000 0.820 153 P CB -0.016 31.695 31.700 0.019 0.000 0.778 154 S N -2.242 113.489 115.700 0.051 0.000 2.453 154 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 154 S C 1.773 176.417 174.600 0.073 0.000 1.005 154 S CA 0.943 59.172 58.200 0.049 0.000 0.949 154 S CB -1.204 62.022 63.200 0.043 0.000 0.774 154 S HN 0.305 nan 8.310 nan 0.000 0.510 155 G N 1.313 110.176 108.800 0.104 0.000 2.176 155 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 155 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 155 G C -0.146 174.858 174.900 0.174 0.000 0.986 155 G CA 0.033 45.213 45.100 0.133 0.000 0.643 155 G HN 0.710 nan 8.290 nan 0.000 0.522 156 N N 0.061 118.850 118.700 0.148 0.000 2.518 156 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 156 N C -0.216 175.431 175.510 0.228 0.000 1.119 156 N CA -0.394 52.733 53.050 0.128 0.000 0.983 156 N CB 0.505 39.033 38.487 0.068 0.000 1.139 156 N HN 0.530 nan 8.380 nan 0.000 0.465 157 Y N -0.216 120.141 120.300 0.096 0.000 2.553 157 Y HA 0.635 5.185 4.550 -0.000 0.000 0.347 157 Y C -1.084 174.901 175.900 0.141 0.000 1.019 157 Y CA -0.889 57.299 58.100 0.147 0.000 1.032 157 Y CB 1.295 39.806 38.460 0.085 0.000 1.284 157 Y HN 0.409 nan 8.280 nan 0.000 0.466 158 T N -0.420 114.326 114.554 0.320 0.000 2.868 158 T HA 0.767 5.117 4.350 -0.000 0.000 0.306 158 T C -0.342 174.435 174.700 0.128 0.000 1.224 158 T CA -0.519 61.626 62.100 0.074 0.000 1.012 158 T CB 1.344 70.147 68.868 -0.108 0.000 1.221 158 T HN 1.292 nan 8.240 nan 0.000 0.499 159 G N -0.308 108.336 108.800 -0.259 0.000 2.389 159 G HA2 0.633 4.593 3.960 -0.000 0.000 0.328 159 G HA3 0.633 4.593 3.960 -0.000 0.000 0.328 159 G C -1.726 172.741 174.900 -0.721 0.000 1.133 159 G CA -0.943 43.907 45.100 -0.417 0.000 0.891 159 G HN 0.672 nan 8.290 nan 0.000 0.485 160 W N -0.275 120.907 121.300 -0.196 0.000 3.047 160 W HA 0.540 5.200 4.660 -0.000 0.000 0.341 160 W C 0.827 177.233 176.519 -0.189 0.000 1.225 160 W CA -0.876 56.372 57.345 -0.161 0.000 1.150 160 W CB 2.066 31.452 29.460 -0.124 0.000 1.470 160 W HN 0.459 nan 8.180 nan 0.000 0.578 161 K N 0.898 121.318 120.400 0.033 0.000 2.276 161 K HA 0.542 4.862 4.320 -0.000 0.000 0.198 161 K C 0.194 176.602 176.600 -0.319 0.000 1.052 161 K CA 0.621 56.804 56.287 -0.174 0.000 0.984 161 K CB 0.676 32.971 32.500 -0.341 0.000 0.836 161 K HN 0.320 nan 8.250 nan 0.000 0.490 162 A N 1.082 123.753 122.820 -0.249 0.000 2.566 162 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 162 A C -1.709 175.755 177.584 -0.201 0.000 1.059 162 A CA -0.614 51.277 52.037 -0.243 0.000 0.691 162 A CB 1.174 19.941 19.000 -0.389 0.000 1.282 162 A HN 0.124 nan 8.150 nan 0.000 0.401 163 I N 0.755 121.172 120.570 -0.254 0.000 3.099 163 I HA 0.731 4.901 4.170 -0.000 0.000 0.308 163 I C -0.709 175.218 176.117 -0.316 0.000 1.405 163 I CA 0.343 61.374 61.300 -0.448 0.000 0.953 163 I CB 2.320 39.805 38.000 -0.858 0.000 1.324 163 I HN 1.223 nan 8.210 nan 0.000 0.495 164 S N 3.818 119.316 115.700 -0.336 0.000 2.564 164 S HA 0.945 5.415 4.470 -0.000 0.000 0.274 164 S C -1.061 173.410 174.600 -0.215 0.000 1.124 164 S CA -0.281 57.787 58.200 -0.220 0.000 0.869 164 S CB 1.557 64.659 63.200 -0.163 0.000 1.105 164 S HN 1.444 nan 8.310 nan 0.000 0.472 165 V N -1.708 118.115 119.914 -0.152 0.000 3.114 165 V HA 1.028 5.148 4.120 -0.000 0.000 0.308 165 V C 0.593 176.627 176.094 -0.100 0.000 1.168 165 V CA 0.106 62.329 62.300 -0.128 0.000 1.015 165 V CB 0.632 32.388 31.823 -0.112 0.000 1.050 165 V HN 2.433 nan 8.190 nan 0.000 0.433 166 G N 0.946 109.690 108.800 -0.094 0.000 2.484 166 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 166 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 166 G C 0.309 175.162 174.900 -0.079 0.000 1.250 166 G CA -0.116 44.936 45.100 -0.080 0.000 0.926 166 G HN 2.466 nan 8.290 nan 0.000 0.581 167 A N 0.131 122.917 122.820 -0.056 0.000 2.462 167 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 167 A C 1.186 178.744 177.584 -0.043 0.000 1.076 167 A CA 1.110 53.121 52.037 -0.043 0.000 0.773 167 A CB -0.283 18.714 19.000 -0.005 0.000 1.010 167 A HN 1.952 nan 8.150 nan 0.000 0.493 168 N N 0.972 119.648 118.700 -0.039 0.000 2.725 168 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 168 N C 0.967 176.447 175.510 -0.049 0.000 1.031 168 N CA 1.359 54.388 53.050 -0.035 0.000 0.720 168 N CB -1.875 36.599 38.487 -0.022 0.000 0.930 168 N HN 1.030 nan 8.380 nan 0.000 0.543 169 T N -4.728 109.787 114.554 -0.066 0.000 2.904 169 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 169 T C 1.845 176.500 174.700 -0.076 0.000 1.059 169 T CA 1.410 63.458 62.100 -0.087 0.000 1.137 169 T CB 0.034 68.836 68.868 -0.111 0.000 0.879 169 T HN 0.273 nan 8.240 nan 0.000 0.467 170 S N 1.681 117.348 115.700 -0.055 0.000 2.353 170 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 170 S C 2.503 177.084 174.600 -0.033 0.000 1.035 170 S CA 1.436 59.612 58.200 -0.040 0.000 1.025 170 S CB -1.009 62.175 63.200 -0.026 0.000 0.902 170 S HN 0.727 nan 8.310 nan 0.000 0.440 171 A N 1.210 124.014 122.820 -0.027 0.000 1.902 171 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 171 A C 2.431 180.001 177.584 -0.024 0.000 1.181 171 A CA 1.969 53.994 52.037 -0.019 0.000 0.623 171 A CB -1.319 17.673 19.000 -0.014 0.000 0.818 171 A HN 0.748 nan 8.150 nan 0.000 0.443 172 A N -1.390 121.408 122.820 -0.036 0.000 1.930 172 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 172 A C 2.134 179.686 177.584 -0.053 0.000 1.175 172 A CA 1.972 53.983 52.037 -0.043 0.000 0.627 172 A CB -0.451 18.515 19.000 -0.058 0.000 0.815 172 A HN 0.475 nan 8.150 nan 0.000 0.443 173 Q N -0.423 119.335 119.800 -0.070 0.000 2.119 173 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 173 Q C 2.077 178.056 176.000 -0.035 0.000 0.972 173 Q CA 2.268 58.023 55.803 -0.079 0.000 0.847 173 Q CB -0.819 27.860 28.738 -0.098 0.000 0.903 173 Q HN 0.598 nan 8.270 nan 0.000 0.433 174 T N 0.475 115.017 114.554 -0.020 0.000 2.746 174 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 174 T C 1.660 176.365 174.700 0.008 0.000 1.039 174 T CA 1.156 63.255 62.100 -0.001 0.000 1.142 174 T CB -0.202 68.665 68.868 -0.000 0.000 0.866 174 T HN 0.216 nan 8.240 nan 0.000 0.444 175 L N 0.325 121.550 121.223 0.003 0.000 2.046 175 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 175 L C 2.447 179.334 176.870 0.028 0.000 1.077 175 L CA 1.081 55.929 54.840 0.014 0.000 0.747 175 L CB -0.553 41.511 42.059 0.008 0.000 0.896 175 L HN 0.261 nan 8.230 nan 0.000 0.432 176 L N -0.666 120.568 121.223 0.019 0.000 2.056 176 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 176 L C 2.638 179.556 176.870 0.079 0.000 1.078 176 L CA 1.197 56.062 54.840 0.040 0.000 0.749 176 L CB -0.448 41.602 42.059 -0.015 0.000 0.901 176 L HN 0.341 nan 8.230 nan 0.000 0.433 177 Q N -0.153 119.677 119.800 0.050 0.000 2.291 177 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 177 Q C 2.215 178.267 176.000 0.086 0.000 0.976 177 Q CA 1.276 57.122 55.803 0.072 0.000 0.875 177 Q CB 0.066 28.833 28.738 0.047 0.000 0.927 177 Q HN 0.487 nan 8.270 nan 0.000 0.450 178 M N -0.484 119.157 119.600 0.068 0.000 2.248 178 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 178 M C 0.216 176.554 176.300 0.063 0.000 1.079 178 M CA 1.367 56.701 55.300 0.056 0.000 1.150 178 M CB 0.517 33.140 32.600 0.038 0.000 1.366 178 M HN 0.063 nan 8.290 nan 0.000 0.433 179 D N -0.892 119.554 120.400 0.077 0.000 2.398 179 D HA 0.052 4.692 4.640 -0.000 0.000 0.210 179 D C -0.532 175.818 176.300 0.083 0.000 1.094 179 D CA 0.014 54.052 54.000 0.064 0.000 0.839 179 D CB 0.080 40.909 40.800 0.049 0.000 0.963 179 D HN 0.292 nan 8.370 nan 0.000 0.506 180 Y N 3.086 123.395 120.300 0.015 0.000 2.309 180 Y HA 0.181 4.731 4.550 -0.000 0.000 0.327 180 Y C 0.113 176.024 175.900 0.019 0.000 1.172 180 Y CA -0.441 57.670 58.100 0.018 0.000 1.280 180 Y CB 0.578 39.053 38.460 0.024 0.000 1.234 180 Y HN -0.230 nan 8.280 nan 0.000 0.512 181 K N 3.708 123.639 120.400 -0.782 0.000 2.565 181 K HA 0.298 4.618 4.320 -0.000 0.000 0.249 181 K C -0.500 175.701 176.600 -0.664 0.000 0.958 181 K CA -0.832 55.159 56.287 -0.494 0.000 0.806 181 K CB 1.821 34.179 32.500 -0.236 0.000 1.194 181 K HN 0.450 nan 8.250 nan 0.000 0.434 182 D N 2.359 122.562 120.400 -0.327 0.000 2.218 182 D HA -0.260 4.380 4.640 -0.000 0.000 0.194 182 D C 0.865 177.097 176.300 -0.114 0.000 1.007 182 D CA 2.488 56.417 54.000 -0.118 0.000 0.879 182 D CB -0.084 40.727 40.800 0.020 0.000 0.918 182 D HN 0.877 nan 8.370 nan 0.000 0.449 183 D N -1.168 119.159 120.400 -0.121 0.000 2.336 183 D HA -0.014 4.626 4.640 -0.000 0.000 0.229 183 D C 0.887 177.131 176.300 -0.093 0.000 1.061 183 D CA -0.134 53.822 54.000 -0.073 0.000 0.875 183 D CB -0.299 40.473 40.800 -0.048 0.000 0.904 183 D HN 0.145 nan 8.370 nan 0.000 0.525 184 M N 0.269 119.765 119.600 -0.173 0.000 2.203 184 M HA -0.020 4.460 4.480 -0.000 0.000 0.285 184 M C 0.648 176.909 176.300 -0.066 0.000 1.093 184 M CA 0.637 55.851 55.300 -0.144 0.000 1.126 184 M CB 0.457 32.924 32.600 -0.223 0.000 1.374 184 M HN -0.046 nan 8.290 nan 0.000 0.426 185 K N 0.649 121.024 120.400 -0.041 0.000 2.385 185 K HA 0.291 4.611 4.320 -0.000 0.000 0.248 185 K C 0.310 176.906 176.600 -0.007 0.000 0.955 185 K CA -0.459 55.816 56.287 -0.019 0.000 0.816 185 K CB 1.838 34.332 32.500 -0.009 0.000 1.250 185 K HN 0.520 nan 8.250 nan 0.000 0.434 186 V N 2.564 122.472 119.914 -0.010 0.000 2.313 186 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 186 V C 1.234 177.358 176.094 0.049 0.000 1.070 186 V CA 2.618 64.923 62.300 0.007 0.000 1.057 186 V CB -0.444 31.380 31.823 0.003 0.000 0.653 186 V HN 0.759 nan 8.190 nan 0.000 0.450 187 D N -0.588 119.841 120.400 0.048 0.000 2.178 187 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 187 D C 1.845 178.175 176.300 0.049 0.000 0.974 187 D CA 1.106 55.142 54.000 0.060 0.000 0.841 187 D CB -0.253 40.574 40.800 0.045 0.000 0.953 187 D HN 0.474 nan 8.370 nan 0.000 0.478 188 D N 0.243 120.661 120.400 0.030 0.000 2.117 188 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 188 D C 2.090 178.416 176.300 0.043 0.000 0.982 188 D CA 1.192 55.205 54.000 0.021 0.000 0.828 188 D CB -0.471 40.325 40.800 -0.007 0.000 0.967 188 D HN 0.159 nan 8.370 nan 0.000 0.464 189 A N 1.021 123.872 122.820 0.053 0.000 1.883 189 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 189 A C 2.381 180.029 177.584 0.107 0.000 1.186 189 A CA 1.026 53.111 52.037 0.080 0.000 0.624 189 A CB -0.828 18.214 19.000 0.070 0.000 0.822 189 A HN 0.194 nan 8.150 nan 0.000 0.444 190 I N -0.770 119.881 120.570 0.134 0.000 2.151 190 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 190 I C 2.634 178.853 176.117 0.170 0.000 1.080 190 I CA 2.075 63.516 61.300 0.234 0.000 1.339 190 I CB -0.443 37.680 38.000 0.206 0.000 1.039 190 I HN 0.540 nan 8.210 nan 0.000 0.409 191 E N 1.114 121.368 120.200 0.089 0.000 2.077 191 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 191 E C 2.417 179.054 176.600 0.063 0.000 0.989 191 E CA 0.934 57.367 56.400 0.054 0.000 0.800 191 E CB 0.012 29.732 29.700 0.033 0.000 0.746 191 E HN 0.427 nan 8.360 nan 0.000 0.452 192 L N 0.262 121.527 121.223 0.070 0.000 2.046 192 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 192 L C 2.453 179.366 176.870 0.073 0.000 1.077 192 L CA 1.386 56.267 54.840 0.068 0.000 0.747 192 L CB -0.422 41.687 42.059 0.084 0.000 0.896 192 L HN 0.237 nan 8.230 nan 0.000 0.432 193 A N 0.074 122.952 122.820 0.096 0.000 1.865 193 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 193 A C 2.136 179.788 177.584 0.114 0.000 1.191 193 A CA 1.691 53.784 52.037 0.093 0.000 0.623 193 A CB -0.818 18.246 19.000 0.107 0.000 0.826 193 A HN 0.465 nan 8.150 nan 0.000 0.444 194 L N -0.795 120.517 121.223 0.149 0.000 2.046 194 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 194 L C 2.605 179.506 176.870 0.051 0.000 1.077 194 L CA 1.323 56.222 54.840 0.097 0.000 0.747 194 L CB -0.461 41.612 42.059 0.024 0.000 0.896 194 L HN 0.276 nan 8.230 nan 0.000 0.432 195 K N -0.284 120.141 120.400 0.042 0.000 2.026 195 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 195 K C 2.110 178.725 176.600 0.026 0.000 1.048 195 K CA 1.765 58.069 56.287 0.028 0.000 0.929 195 K CB -0.748 31.768 32.500 0.027 0.000 0.713 195 K HN 0.304 nan 8.250 nan 0.000 0.439 196 T N 2.644 117.216 114.554 0.029 0.000 2.684 196 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 196 T C 2.087 176.793 174.700 0.011 0.000 1.036 196 T CA 1.041 63.151 62.100 0.017 0.000 1.148 196 T CB -0.260 68.615 68.868 0.011 0.000 0.863 196 T HN 0.098 nan 8.240 nan 0.000 0.436 197 L N 0.777 122.011 121.223 0.019 0.000 2.083 197 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 197 L C 2.885 179.764 176.870 0.014 0.000 1.083 197 L CA 0.987 55.836 54.840 0.015 0.000 0.752 197 L CB -0.562 41.516 42.059 0.032 0.000 0.899 197 L HN 0.280 nan 8.230 nan 0.000 0.433 198 S N -0.329 115.383 115.700 0.019 0.000 2.400 198 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 198 S C 1.847 176.453 174.600 0.010 0.000 1.025 198 S CA 1.379 59.588 58.200 0.015 0.000 0.993 198 S CB 0.007 63.217 63.200 0.015 0.000 0.808 198 S HN 0.378 nan 8.310 nan 0.000 0.478 199 K N 0.520 120.925 120.400 0.009 0.000 2.356 199 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 199 K C 1.035 177.637 176.600 0.003 0.000 1.037 199 K CA 0.661 56.951 56.287 0.006 0.000 1.014 199 K CB 0.379 32.882 32.500 0.006 0.000 0.815 199 K HN 0.514 nan 8.250 nan 0.000 0.507 203 D N 0.907 121.308 120.400 0.002 0.000 2.328 203 D HA 0.149 4.788 4.640 -0.000 0.000 0.226 203 D C 1.217 177.517 176.300 0.000 0.000 1.066 203 D CA 0.462 54.464 54.000 0.003 0.000 0.861 203 D CB 0.567 41.370 40.800 0.006 0.000 0.912 203 D HN 0.306 nan 8.370 nan 0.000 0.521 204 S N 0.157 115.856 115.700 -0.001 0.000 2.661 204 S HA 0.228 4.698 4.470 -0.000 0.000 0.162 204 S C 0.300 174.899 174.600 -0.001 0.000 0.788 204 S CA -0.204 57.995 58.200 -0.003 0.000 1.003 204 S CB 0.725 63.921 63.200 -0.006 0.000 0.713 204 S HN 0.079 nan 8.310 nan 0.000 0.519 205 L N 2.779 124.010 121.223 0.014 0.000 2.471 205 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 205 L C -0.528 176.360 176.870 0.029 0.000 0.985 205 L CA -0.029 54.821 54.840 0.016 0.000 0.868 205 L CB 1.076 43.145 42.059 0.017 0.000 1.203 205 L HN 0.524 nan 8.230 nan 0.000 0.429 206 T N -0.101 114.467 114.554 0.025 0.000 2.944 206 T HA 0.305 4.655 4.350 -0.000 0.000 0.284 206 T C 1.095 175.829 174.700 0.056 0.000 1.010 206 T CA 0.023 62.161 62.100 0.064 0.000 1.025 206 T CB 0.810 69.698 68.868 0.034 0.000 1.079 206 T HN 0.493 nan 8.240 nan 0.000 0.516 207 Y N 0.895 121.192 120.300 -0.004 0.000 2.293 207 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 207 Y C 1.831 177.738 175.900 0.010 0.000 1.137 207 Y CA 1.399 59.499 58.100 0.000 0.000 1.202 207 Y CB -1.122 37.337 38.460 -0.000 0.000 0.990 207 Y HN 0.674 nan 8.280 nan 0.000 0.537 208 D N 0.841 120.635 120.400 -1.011 0.000 2.378 208 D HA -0.166 4.473 4.640 -0.000 0.000 0.222 208 D C 1.134 177.262 176.300 -0.288 0.000 0.980 208 D CA 0.729 54.294 54.000 -0.725 0.000 0.907 208 D CB -0.389 39.989 40.800 -0.704 0.000 0.899 208 D HN 0.505 nan 8.370 nan 0.000 0.527 209 R N -0.390 119.999 120.500 -0.184 0.000 2.546 209 R HA 0.409 4.749 4.340 -0.000 0.000 0.320 209 R C -0.042 176.235 176.300 -0.038 0.000 1.021 209 R CA -0.177 55.870 56.100 -0.089 0.000 1.088 209 R CB 0.746 31.008 30.300 -0.064 0.000 1.278 209 R HN 0.119 nan 8.270 nan 0.000 0.557 210 L N -0.059 121.151 121.223 -0.021 0.000 2.309 210 L HA 0.486 4.826 4.340 -0.000 0.000 0.261 210 L C -0.549 176.353 176.870 0.054 0.000 1.021 210 L CA -0.854 54.008 54.840 0.037 0.000 0.823 210 L CB 2.552 44.660 42.059 0.082 0.000 1.366 210 L HN -0.032 nan 8.230 nan 0.000 0.423 211 E N 1.026 121.268 120.200 0.070 0.000 2.275 211 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 211 E C -1.827 174.819 176.600 0.076 0.000 0.882 211 E CA -0.503 55.929 56.400 0.052 0.000 0.758 211 E CB 3.097 32.783 29.700 -0.024 0.000 1.195 211 E HN 0.212 nan 8.360 nan 0.000 0.419 212 F N 1.359 121.217 119.950 -0.154 0.000 2.588 212 F HA 0.730 5.257 4.527 -0.000 0.000 0.310 212 F C -1.040 174.534 175.800 -0.377 0.000 1.082 212 F CA -0.353 57.428 58.000 -0.365 0.000 0.929 212 F CB 2.013 40.629 39.000 -0.640 0.000 1.254 212 F HN 0.555 nan 8.300 nan 0.000 0.455 213 A N 1.710 124.206 122.820 -0.540 0.000 2.589 213 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 213 A C -1.176 176.280 177.584 -0.213 0.000 1.062 213 A CA -0.375 51.539 52.037 -0.205 0.000 0.686 213 A CB 1.544 20.473 19.000 -0.119 0.000 1.282 213 A HN 0.825 nan 8.150 nan 0.000 0.404 214 T N -0.851 113.727 114.554 0.041 0.000 2.903 214 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 214 T C -0.805 173.913 174.700 0.031 0.000 1.093 214 T CA -0.556 61.573 62.100 0.049 0.000 1.002 214 T CB 1.281 70.271 68.868 0.204 0.000 1.127 214 T HN 0.603 nan 8.240 nan 0.000 0.488 215 I N 2.658 123.250 120.570 0.037 0.000 2.464 215 I HA 0.426 4.596 4.170 -0.000 0.000 0.277 215 I C 0.448 176.642 176.117 0.128 0.000 1.040 215 I CA -0.670 60.687 61.300 0.095 0.000 1.153 215 I CB 1.168 39.279 38.000 0.184 0.000 1.274 215 I HN 0.591 nan 8.210 nan 0.000 0.469 216 R N 2.796 123.377 120.500 0.133 0.000 3.287 216 R HA 0.777 5.117 4.340 -0.000 0.000 0.221 216 R C 0.712 177.122 176.300 0.184 0.000 1.684 216 R CA -0.297 55.889 56.100 0.143 0.000 0.976 216 R CB 1.027 31.398 30.300 0.118 0.000 2.102 216 R HN 0.574 nan 8.270 nan 0.000 0.541 217 A N -0.091 122.746 122.820 0.029 0.000 1.988 217 A HA 0.081 4.401 4.320 -0.000 0.000 0.198 217 A C 1.090 178.678 177.584 0.007 0.000 1.507 217 A CA 0.245 52.294 52.037 0.021 0.000 0.901 217 A CB -0.241 18.772 19.000 0.023 0.000 1.007 217 A HN 0.708 nan 8.150 nan 0.000 0.502 218 N N 0.465 119.164 118.700 -0.001 0.000 2.441 218 N HA 0.054 4.794 4.740 -0.000 0.000 0.225 218 N C 0.617 176.113 175.510 -0.023 0.000 1.208 218 N CA 0.647 53.689 53.050 -0.012 0.000 0.847 218 N CB -0.109 38.367 38.487 -0.018 0.000 1.121 218 N HN 0.575 nan 8.380 nan 0.000 0.479 219 E N -0.089 120.095 120.200 -0.026 0.000 3.289 219 E HA -0.364 3.986 4.350 -0.000 0.000 0.386 219 E C -1.031 175.537 176.600 -0.052 0.000 1.526 219 E CA 1.726 58.105 56.400 -0.035 0.000 1.519 219 E CB -0.621 29.077 29.700 -0.003 0.000 1.657 219 E HN 0.383 nan 8.360 nan 0.000 0.479 220 Y N 0.397 120.704 120.300 0.011 0.000 2.380 220 Y HA 0.248 4.798 4.550 -0.000 0.000 0.320 220 Y C -1.524 174.418 175.900 0.069 0.000 1.272 220 Y CA -0.720 57.402 58.100 0.036 0.000 1.165 220 Y CB 0.874 39.351 38.460 0.028 0.000 1.319 220 Y HN 0.363 nan 8.280 nan 0.000 0.443 221 Q N 5.859 125.437 119.800 -0.371 0.000 2.290 221 Q HA 0.361 4.701 4.340 -0.000 0.000 0.259 221 Q C -1.240 174.321 176.000 -0.733 0.000 0.941 221 Q CA -0.865 54.720 55.803 -0.363 0.000 0.912 221 Q CB 2.108 30.765 28.738 -0.136 0.000 1.244 221 Q HN 0.423 nan 8.270 nan 0.000 0.441 222 K N 3.853 123.987 120.400 -0.444 0.000 2.507 222 K HA 0.344 4.664 4.320 -0.000 0.000 0.253 222 K C -1.245 175.415 176.600 0.100 0.000 0.969 222 K CA -0.605 55.505 56.287 -0.295 0.000 0.908 222 K CB 0.675 33.055 32.500 -0.201 0.000 1.127 222 K HN 0.536 nan 8.250 nan 0.000 0.437 223 I N 5.851 126.466 120.570 0.075 0.000 2.269 223 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 223 I C -0.064 176.223 176.117 0.283 0.000 1.106 223 I CA -0.224 61.173 61.300 0.162 0.000 1.248 223 I CB 0.021 38.050 38.000 0.049 0.000 1.444 223 I HN 0.498 nan 8.210 nan 0.000 0.497 224 F N 5.484 125.469 119.950 0.059 0.000 2.642 224 F HA -0.036 4.491 4.527 -0.000 0.000 0.371 224 F C 1.189 177.026 175.800 0.063 0.000 1.120 224 F CA 0.055 58.103 58.000 0.080 0.000 1.331 224 F CB 0.328 39.411 39.000 0.139 0.000 1.044 224 F HN 0.369 nan 8.300 nan 0.000 0.594 225 K N 4.137 124.651 120.400 0.190 0.000 2.087 225 K HA 0.207 4.527 4.320 -0.000 0.000 0.255 225 K C -1.804 174.890 176.600 0.156 0.000 0.988 225 K CA -1.582 54.782 56.287 0.129 0.000 0.915 225 K CB 0.770 33.309 32.500 0.064 0.000 1.043 225 K HN 0.175 nan 8.250 nan 0.000 0.457 226 P HA -0.293 nan 4.420 nan 0.000 0.216 226 P C 1.286 178.688 177.300 0.171 0.000 1.167 226 P CA 1.499 64.742 63.100 0.238 0.000 0.914 226 P CB 0.234 32.085 31.700 0.251 0.000 0.793 227 Q N 0.151 119.986 119.800 0.058 0.000 2.135 227 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 227 Q C 1.951 177.934 176.000 -0.029 0.000 0.981 227 Q CA 1.879 57.655 55.803 -0.045 0.000 0.856 227 Q CB -0.858 27.855 28.738 -0.042 0.000 0.902 227 Q HN 0.360 nan 8.270 nan 0.000 0.425 228 E N -0.527 119.685 120.200 0.019 0.000 2.150 228 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 228 E C 1.974 178.646 176.600 0.121 0.000 0.985 228 E CA 1.191 57.599 56.400 0.013 0.000 0.814 228 E CB -0.137 29.519 29.700 -0.073 0.000 0.752 228 E HN 0.459 nan 8.360 nan 0.000 0.466 229 I N 1.155 121.831 120.570 0.177 0.000 2.286 229 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 229 I C 2.598 178.742 176.117 0.045 0.000 1.104 229 I CA 0.886 62.265 61.300 0.130 0.000 1.397 229 I CB -0.192 37.912 38.000 0.175 0.000 1.072 229 I HN 0.007 nan 8.210 nan 0.000 0.417 230 K N 1.071 121.477 120.400 0.010 0.000 2.063 230 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 230 K C 1.596 178.140 176.600 -0.094 0.000 1.048 230 K CA 1.881 58.093 56.287 -0.125 0.000 0.928 230 K CB 0.010 32.239 32.500 -0.452 0.000 0.713 230 K HN 0.217 nan 8.250 nan 0.000 0.442 231 D N 0.897 121.252 120.400 -0.074 0.000 2.077 231 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 231 D C 1.816 178.089 176.300 -0.046 0.000 0.989 231 D CA 1.051 55.016 54.000 -0.059 0.000 0.831 231 D CB -0.391 40.379 40.800 -0.051 0.000 0.979 231 D HN 0.201 nan 8.370 nan 0.000 0.449 232 I N 0.464 121.013 120.570 -0.034 0.000 2.502 232 I HA -0.210 3.960 4.170 -0.000 0.000 0.258 232 I C 1.834 177.896 176.117 -0.092 0.000 1.172 232 I CA 0.752 62.017 61.300 -0.057 0.000 1.430 232 I CB -0.030 37.924 38.000 -0.076 0.000 1.086 232 I HN -0.069 nan 8.210 nan 0.000 0.440 233 L N -0.933 120.242 121.223 -0.079 0.000 2.131 233 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 233 L C 2.330 179.177 176.870 -0.037 0.000 1.087 233 L CA 1.342 56.146 54.840 -0.060 0.000 0.767 233 L CB -0.436 41.611 42.059 -0.022 0.000 0.917 233 L HN 0.102 nan 8.230 nan 0.000 0.441 234 V N -0.682 119.210 119.914 -0.038 0.000 2.346 234 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 234 V C 2.550 178.629 176.094 -0.026 0.000 1.037 234 V CA 1.126 63.408 62.300 -0.030 0.000 1.029 234 V CB -0.613 31.188 31.823 -0.037 0.000 0.663 234 V HN 0.328 nan 8.190 nan 0.000 0.454 235 K N 1.169 121.552 120.400 -0.028 0.000 2.020 235 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 235 K C 2.118 178.707 176.600 -0.017 0.000 1.050 235 K CA 2.142 58.416 56.287 -0.021 0.000 0.929 235 K CB -1.683 30.805 32.500 -0.019 0.000 0.714 235 K HN 0.686 nan 8.250 nan 0.000 0.443 236 T N -1.601 112.939 114.554 -0.023 0.000 3.155 236 T HA 0.138 4.488 4.350 -0.000 0.000 0.264 236 T C 1.069 175.762 174.700 -0.011 0.000 1.160 236 T CA 0.655 62.745 62.100 -0.017 0.000 1.075 236 T CB -0.625 68.228 68.868 -0.025 0.000 0.921 236 T HN 0.432 nan 8.240 nan 0.000 0.533 237 G N 1.141 109.934 108.800 -0.012 0.000 2.289 237 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.280 237 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.280 237 G C 0.376 175.273 174.900 -0.005 0.000 1.089 237 G CA 0.213 45.309 45.100 -0.008 0.000 0.939 237 G HN 0.619 nan 8.290 nan 0.000 0.499 238 I N -0.639 119.927 120.570 -0.007 0.000 4.526 238 I HA 0.060 4.230 4.170 -0.000 0.000 0.330 238 I C 1.343 177.462 176.117 0.002 0.000 1.323 238 I CA 0.477 61.776 61.300 -0.001 0.000 1.218 238 I CB -0.162 37.837 38.000 -0.002 0.000 1.233 238 I HN 0.331 nan 8.210 nan 0.000 0.430 239 T N 0.000 114.552 114.554 -0.004 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658