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 2zwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEREFDMTIE EVTIKVAPGL DYKVFGFNGQ VPGPLIHVQE GDDVIVNVTN DATA SEQUENCE NTSLPHTIHW HGVHQKGTWR SDGVPGVTQQ PIEAGDSYTY KFKADRIGTL DATA SEQUENCE WYHCHVNVNE HVGVRGMWGP LIVDPKQPLP IEKRVTKDVI MMMSTWESAV DATA SEQUENCE ADKYGEGGTP MNVADYFSVN AKSFPLTQPL RVKKGDVVKI RFFGAGGGIH DATA SEQUENCE AMHSHGHDML VTHKDGLPLD SPYYADTVLV SPGERYDVII EADNPGRFIF DATA SEQUENCE HDHVDTHVTA GGKHPGGPIT VIEYDGVPVD DWYVWKDKDY DPNFFYSESL DATA SEQUENCE KQGYGMFDHD GFKGEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.129 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 2 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 3 E N 1.066 121.186 120.200 -0.134 0.000 2.229 3 E HA 0.461 4.812 4.350 0.000 0.000 0.283 3 E C -0.676 175.790 176.600 -0.222 0.000 1.030 3 E CA -0.516 55.771 56.400 -0.187 0.000 0.836 3 E CB 0.512 30.111 29.700 -0.168 0.000 1.068 3 E HN 0.439 nan 8.360 nan 0.000 0.401 4 R N 4.326 124.618 120.500 -0.347 0.000 2.371 4 R HA 0.222 4.562 4.340 0.000 0.000 0.312 4 R C -0.926 174.796 176.300 -0.964 0.000 0.980 4 R CA -0.472 55.333 56.100 -0.493 0.000 0.867 4 R CB 1.314 31.400 30.300 -0.357 0.000 1.163 4 R HN 0.617 nan 8.270 nan 0.000 0.492 5 E N 3.407 123.156 120.200 -0.752 0.000 2.158 5 E HA 0.462 4.812 4.350 0.000 0.000 0.271 5 E C -1.209 175.088 176.600 -0.505 0.000 0.911 5 E CA -0.521 55.477 56.400 -0.670 0.000 0.767 5 E CB 0.807 30.313 29.700 -0.324 0.000 1.120 5 E HN 0.175 nan 8.360 nan 0.000 0.405 6 F N 1.701 121.594 119.950 -0.094 0.000 2.577 6 F HA 0.422 4.949 4.527 0.000 0.000 0.318 6 F C -0.396 175.391 175.800 -0.023 0.000 1.065 6 F CA -1.325 56.638 58.000 -0.061 0.000 0.929 6 F CB 1.497 40.458 39.000 -0.064 0.000 1.237 6 F HN 0.246 nan 8.300 nan 0.000 0.468 7 D N 2.216 122.735 120.400 0.198 0.000 2.344 7 D HA 0.476 5.116 4.640 0.000 0.000 0.239 7 D C -0.757 175.637 176.300 0.157 0.000 1.064 7 D CA -0.062 54.024 54.000 0.143 0.000 0.829 7 D CB 2.036 42.895 40.800 0.098 0.000 1.129 7 D HN 0.461 nan 8.370 nan 0.000 0.506 8 M N 1.302 121.007 119.600 0.175 0.000 2.528 8 M HA 0.402 4.883 4.480 0.000 0.000 0.321 8 M C -0.317 176.109 176.300 0.209 0.000 1.153 8 M CA -0.440 54.971 55.300 0.185 0.000 0.951 8 M CB 2.045 34.744 32.600 0.166 0.000 1.705 8 M HN 0.426 nan 8.290 nan 0.000 0.451 9 T N 0.832 115.520 114.554 0.224 0.000 2.940 9 T HA 0.764 5.115 4.350 0.000 0.000 0.288 9 T C -0.509 174.343 174.700 0.253 0.000 1.045 9 T CA -0.849 61.382 62.100 0.217 0.000 1.018 9 T CB 1.261 70.237 68.868 0.179 0.000 1.151 9 T HN 0.577 nan 8.240 nan 0.000 0.529 10 I N 1.487 122.159 120.570 0.170 0.000 2.406 10 I HA 0.489 4.659 4.170 0.000 0.000 0.290 10 I C -0.426 175.710 176.117 0.031 0.000 0.999 10 I CA -0.872 60.442 61.300 0.024 0.000 1.124 10 I CB 1.719 39.646 38.000 -0.122 0.000 1.289 10 I HN 0.576 nan 8.210 nan 0.000 0.441 11 E N 5.201 125.402 120.200 0.002 0.000 2.288 11 E HA 0.377 4.727 4.350 0.000 0.000 0.268 11 E C -1.076 175.524 176.600 0.000 0.000 0.885 11 E CA -0.771 55.663 56.400 0.057 0.000 0.767 11 E CB 2.414 32.149 29.700 0.058 0.000 1.220 11 E HN 0.495 nan 8.360 nan 0.000 0.427 12 E N 1.435 121.668 120.200 0.055 0.000 2.105 12 E HA 0.313 4.663 4.350 0.000 0.000 0.285 12 E C -0.072 176.430 176.600 -0.162 0.000 1.055 12 E CA -0.363 56.068 56.400 0.052 0.000 0.843 12 E CB 0.964 30.769 29.700 0.176 0.000 1.067 12 E HN 0.286 nan 8.360 nan 0.000 0.398 13 V N 0.074 119.858 119.914 -0.216 0.000 3.160 13 V HA 0.637 4.757 4.120 0.000 0.000 0.310 13 V C -0.284 175.691 176.094 -0.198 0.000 1.181 13 V CA -0.875 61.219 62.300 -0.344 0.000 1.047 13 V CB 2.264 33.775 31.823 -0.520 0.000 1.068 13 V HN 0.402 nan 8.190 nan 0.000 0.441 14 T N 3.212 117.651 114.554 -0.192 0.000 2.807 14 T HA 0.770 5.120 4.350 0.000 0.000 0.279 14 T C -0.266 174.344 174.700 -0.150 0.000 0.993 14 T CA -0.192 61.811 62.100 -0.162 0.000 0.970 14 T CB 1.104 69.880 68.868 -0.153 0.000 0.950 14 T HN 0.989 nan 8.240 nan 0.000 0.441 15 I N -0.504 119.975 120.570 -0.150 0.000 2.797 15 I HA 0.698 4.868 4.170 0.000 0.000 0.307 15 I C -0.468 175.536 176.117 -0.187 0.000 1.033 15 I CA -1.305 59.900 61.300 -0.158 0.000 1.071 15 I CB 2.010 39.906 38.000 -0.173 0.000 1.255 15 I HN 0.348 nan 8.210 nan 0.000 0.445 16 K N 2.909 123.205 120.400 -0.173 0.000 2.264 16 K HA 0.431 4.751 4.320 0.000 0.000 0.277 16 K C -0.149 176.304 176.600 -0.244 0.000 1.067 16 K CA -0.516 55.657 56.287 -0.190 0.000 0.900 16 K CB 1.659 34.079 32.500 -0.133 0.000 1.124 16 K HN 0.692 nan 8.250 nan 0.000 0.469 17 V N 2.822 122.513 119.914 -0.373 0.000 2.500 17 V HA 0.156 4.276 4.120 0.000 0.000 0.243 17 V C 0.515 176.455 176.094 -0.257 0.000 1.039 17 V CA 1.205 63.214 62.300 -0.486 0.000 1.053 17 V CB 0.311 31.521 31.823 -1.023 0.000 0.695 17 V HN 0.861 nan 8.190 nan 0.000 0.463 18 A N -0.834 121.853 122.820 -0.221 0.000 2.594 18 A HA 0.764 5.084 4.320 0.000 0.000 0.291 18 A C -3.078 174.467 177.584 -0.064 0.000 1.105 18 A CA -1.615 50.385 52.037 -0.061 0.000 0.694 18 A CB 1.012 20.079 19.000 0.111 0.000 1.291 18 A HN 0.084 nan 8.150 nan 0.000 0.410 19 P HA 0.287 nan 4.420 nan 0.000 0.260 19 P C 1.001 178.297 177.300 -0.006 0.000 1.185 19 P CA 2.243 65.333 63.100 -0.016 0.000 0.763 19 P CB 0.466 32.168 31.700 0.003 0.000 0.776 20 G N 2.384 111.158 108.800 -0.043 0.000 2.199 20 G HA2 -0.254 3.707 3.960 0.000 0.000 0.254 20 G HA3 -0.254 3.707 3.960 0.000 0.000 0.254 20 G C -0.267 174.568 174.900 -0.107 0.000 0.982 20 G CA -0.086 44.986 45.100 -0.047 0.000 0.632 20 G HN 0.581 nan 8.290 nan 0.000 0.529 21 L N 2.268 123.382 121.223 -0.181 0.000 2.366 21 L HA 0.643 4.983 4.340 0.000 0.000 0.266 21 L C -0.971 175.745 176.870 -0.255 0.000 1.010 21 L CA -1.160 53.502 54.840 -0.296 0.000 0.879 21 L CB 1.043 42.735 42.059 -0.611 0.000 1.228 21 L HN 0.048 nan 8.230 nan 0.000 0.439 22 D N 3.335 123.611 120.400 -0.207 0.000 2.210 22 D HA 0.269 4.909 4.640 0.000 0.000 0.249 22 D C -1.256 174.925 176.300 -0.198 0.000 1.062 22 D CA 0.450 54.335 54.000 -0.191 0.000 0.891 22 D CB 1.340 42.040 40.800 -0.166 0.000 1.186 22 D HN 0.384 nan 8.370 nan 0.000 0.432 23 Y N 0.708 120.815 120.300 -0.321 0.000 2.373 23 Y HA 0.206 4.756 4.550 0.000 0.000 0.336 23 Y C -0.118 175.618 175.900 -0.274 0.000 0.979 23 Y CA -0.893 57.024 58.100 -0.304 0.000 1.080 23 Y CB 1.491 39.715 38.460 -0.393 0.000 1.190 23 Y HN 0.017 nan 8.280 nan 0.000 0.446 24 K N 5.150 125.367 120.400 -0.304 0.000 2.339 24 K HA 0.470 4.790 4.320 0.000 0.000 0.286 24 K C -0.726 175.791 176.600 -0.138 0.000 1.050 24 K CA -0.357 55.707 56.287 -0.371 0.000 0.956 24 K CB 0.777 32.738 32.500 -0.898 0.000 0.990 24 K HN 0.452 nan 8.250 nan 0.000 0.475 25 V N -0.291 119.582 119.914 -0.069 0.000 3.141 25 V HA 0.571 4.691 4.120 0.000 0.000 0.312 25 V C -1.014 174.914 176.094 -0.278 0.000 1.157 25 V CA -1.142 61.105 62.300 -0.088 0.000 1.041 25 V CB 1.337 33.140 31.823 -0.035 0.000 1.071 25 V HN 0.467 nan 8.190 nan 0.000 0.441 26 F N 1.638 121.501 119.950 -0.144 0.000 2.300 26 F HA 0.748 5.275 4.527 0.000 0.000 0.364 26 F C 1.063 176.565 175.800 -0.496 0.000 1.090 26 F CA -0.557 57.215 58.000 -0.380 0.000 1.200 26 F CB 0.996 39.644 39.000 -0.586 0.000 1.493 26 F HN 0.847 nan 8.300 nan 0.000 0.518 27 G N 2.318 110.984 108.800 -0.223 0.000 2.339 27 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 27 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 27 G C -0.619 174.164 174.900 -0.194 0.000 1.163 27 G CA -0.332 44.623 45.100 -0.242 0.000 0.872 27 G HN 0.231 nan 8.290 nan 0.000 0.464 28 F N 1.667 121.609 119.950 -0.014 0.000 2.543 28 F HA 0.101 4.628 4.527 0.000 0.000 0.375 28 F C 1.276 177.126 175.800 0.084 0.000 1.075 28 F CA -0.158 57.879 58.000 0.062 0.000 1.225 28 F CB 0.576 39.671 39.000 0.159 0.000 1.099 28 F HN 0.472 nan 8.300 nan 0.000 0.561 29 N N 1.922 120.792 118.700 0.284 0.000 2.696 29 N HA -0.210 4.530 4.740 0.000 0.000 0.249 29 N C 1.022 176.627 175.510 0.158 0.000 1.090 29 N CA 1.267 54.444 53.050 0.211 0.000 0.716 29 N CB -1.400 37.212 38.487 0.208 0.000 1.020 29 N HN 1.108 nan 8.380 nan 0.000 0.548 30 G N -0.805 108.046 108.800 0.086 0.000 2.225 30 G HA2 -0.327 3.634 3.960 0.000 0.000 0.267 30 G HA3 -0.327 3.634 3.960 0.000 0.000 0.267 30 G C -0.123 174.755 174.900 -0.036 0.000 1.024 30 G CA 1.028 46.104 45.100 -0.039 0.000 0.784 30 G HN 0.928 nan 8.290 nan 0.000 0.507 31 Q N -1.881 117.930 119.800 0.018 0.000 2.421 31 Q HA 0.793 5.133 4.340 0.000 0.000 0.280 31 Q C -1.175 174.792 176.000 -0.055 0.000 1.085 31 Q CA -1.308 54.514 55.803 0.032 0.000 0.807 31 Q CB 2.868 31.706 28.738 0.167 0.000 1.405 31 Q HN 0.466 nan 8.270 nan 0.000 0.419 32 V N 1.388 121.219 119.914 -0.139 0.000 2.569 32 V HA 0.437 4.557 4.120 0.000 0.000 0.301 32 V C -2.437 173.330 176.094 -0.546 0.000 1.044 32 V CA -1.945 60.123 62.300 -0.387 0.000 0.874 32 V CB 1.726 33.312 31.823 -0.394 0.000 1.002 32 V HN 0.743 nan 8.190 nan 0.000 0.424 33 P HA 0.131 nan 4.420 nan 0.000 0.269 33 P C 0.559 177.755 177.300 -0.174 0.000 1.211 33 P CA 0.424 63.185 63.100 -0.565 0.000 0.781 33 P CB 0.500 31.987 31.700 -0.354 0.000 0.877 34 G N 2.132 110.915 108.800 -0.028 0.000 2.716 34 G HA2 0.229 4.189 3.960 0.000 0.000 0.251 34 G HA3 0.229 4.189 3.960 0.000 0.000 0.251 34 G C -2.449 172.698 174.900 0.412 0.000 1.224 34 G CA -0.879 44.388 45.100 0.278 0.000 0.891 34 G HN 0.339 nan 8.290 nan 0.000 0.561 35 P HA 0.071 nan 4.420 nan 0.000 0.266 35 P C 0.014 177.473 177.300 0.264 0.000 1.195 35 P CA -0.406 62.919 63.100 0.375 0.000 0.768 35 P CB 0.603 32.444 31.700 0.235 0.000 0.838 36 L N 4.744 125.936 121.223 -0.052 0.000 2.462 36 L HA 0.206 4.547 4.340 0.000 0.000 0.272 36 L C -0.582 176.311 176.870 0.040 0.000 1.166 36 L CA 0.461 55.143 54.840 -0.264 0.000 0.880 36 L CB -0.568 40.948 42.059 -0.905 0.000 1.142 36 L HN 0.221 nan 8.230 nan 0.000 0.473 37 I N 5.935 126.577 120.570 0.120 0.000 2.339 37 I HA 0.302 4.472 4.170 0.000 0.000 0.290 37 I C -0.491 175.777 176.117 0.252 0.000 0.994 37 I CA -0.383 60.971 61.300 0.090 0.000 1.191 37 I CB 0.882 38.946 38.000 0.106 0.000 1.343 37 I HN 0.641 nan 8.210 nan 0.000 0.458 38 H N 6.615 125.795 119.070 0.184 0.000 2.800 38 H HA 0.654 5.210 4.556 0.000 0.000 0.322 38 H C -1.296 174.277 175.328 0.408 0.000 0.979 38 H CA -0.763 55.450 56.048 0.275 0.000 1.277 38 H CB 1.617 31.529 29.762 0.251 0.000 1.484 38 H HN 0.468 nan 8.280 nan 0.000 0.512 39 V N 1.613 121.763 119.914 0.392 0.000 3.158 39 V HA 0.510 4.630 4.120 0.000 0.000 0.311 39 V C -0.800 175.184 176.094 -0.183 0.000 1.181 39 V CA -1.077 61.282 62.300 0.097 0.000 1.054 39 V CB 2.219 34.107 31.823 0.107 0.000 1.085 39 V HN 0.713 nan 8.190 nan 0.000 0.446 40 Q N 0.363 119.884 119.800 -0.465 0.000 2.235 40 Q HA 0.397 4.737 4.340 0.000 0.000 0.256 40 Q C -0.405 175.497 176.000 -0.163 0.000 0.951 40 Q CA -0.553 55.011 55.803 -0.399 0.000 0.890 40 Q CB 2.043 30.438 28.738 -0.572 0.000 1.279 40 Q HN 0.870 nan 8.270 nan 0.000 0.444 41 E N 0.195 120.344 120.200 -0.085 0.000 2.652 41 E HA -0.056 4.294 4.350 0.000 0.000 0.255 41 E C 0.452 177.019 176.600 -0.053 0.000 0.952 41 E CA 1.173 57.551 56.400 -0.037 0.000 0.947 41 E CB -0.073 29.621 29.700 -0.010 0.000 0.912 41 E HN 0.837 nan 8.360 nan 0.000 0.489 42 G N 4.012 112.790 108.800 -0.035 0.000 2.213 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 42 G C -0.160 174.700 174.900 -0.067 0.000 0.991 42 G CA 0.072 45.148 45.100 -0.040 0.000 0.629 42 G HN 0.653 nan 8.290 nan 0.000 0.517 43 D N 1.940 122.283 120.400 -0.093 0.000 2.443 43 D HA 0.379 5.019 4.640 0.000 0.000 0.239 43 D C 0.007 176.216 176.300 -0.151 0.000 1.136 43 D CA 0.275 54.198 54.000 -0.128 0.000 0.879 43 D CB 0.621 41.334 40.800 -0.146 0.000 1.195 43 D HN 0.229 nan 8.370 nan 0.000 0.443 44 D N 1.122 121.408 120.400 -0.190 0.000 2.313 44 D HA 0.197 4.837 4.640 0.000 0.000 0.239 44 D C -0.309 175.754 176.300 -0.395 0.000 1.142 44 D CA -0.291 53.556 54.000 -0.255 0.000 0.847 44 D CB 1.399 42.078 40.800 -0.203 0.000 1.082 44 D HN -0.055 nan 8.370 nan 0.000 0.480 45 V N 3.897 123.444 119.914 -0.611 0.000 2.483 45 V HA 0.454 4.574 4.120 0.000 0.000 0.295 45 V C 0.450 176.027 176.094 -0.862 0.000 1.035 45 V CA -0.690 61.096 62.300 -0.856 0.000 0.896 45 V CB 1.671 32.767 31.823 -1.213 0.000 0.986 45 V HN 0.358 nan 8.190 nan 0.000 0.447 46 I N 4.703 124.840 120.570 -0.721 0.000 2.447 46 I HA 0.498 4.668 4.170 0.000 0.000 0.287 46 I C -0.956 174.914 176.117 -0.412 0.000 1.023 46 I CA -0.720 60.283 61.300 -0.494 0.000 1.083 46 I CB 2.143 39.924 38.000 -0.365 0.000 1.245 46 I HN 0.271 nan 8.210 nan 0.000 0.434 47 V N 5.614 125.415 119.914 -0.188 0.000 2.407 47 V HA 0.367 4.487 4.120 0.000 0.000 0.291 47 V C -0.333 175.859 176.094 0.163 0.000 1.018 47 V CA -0.799 61.528 62.300 0.045 0.000 0.842 47 V CB 1.584 33.522 31.823 0.192 0.000 0.996 47 V HN 0.626 nan 8.190 nan 0.000 0.426 48 N N 3.902 122.673 118.700 0.118 0.000 2.426 48 N HA 0.444 5.185 4.740 0.000 0.000 0.257 48 N C -0.737 174.886 175.510 0.187 0.000 1.002 48 N CA -0.181 52.937 53.050 0.114 0.000 0.942 48 N CB 2.292 40.806 38.487 0.044 0.000 1.112 48 N HN 0.404 nan 8.380 nan 0.000 0.499 49 V N 2.091 122.154 119.914 0.249 0.000 2.417 49 V HA 0.398 4.518 4.120 0.000 0.000 0.291 49 V C 0.235 176.468 176.094 0.232 0.000 1.024 49 V CA -0.454 62.021 62.300 0.292 0.000 0.861 49 V CB 1.760 33.848 31.823 0.442 0.000 0.985 49 V HN 0.530 nan 8.190 nan 0.000 0.436 50 T N 3.806 118.479 114.554 0.199 0.000 2.792 50 T HA 0.293 4.643 4.350 0.000 0.000 0.280 50 T C -0.131 174.667 174.700 0.163 0.000 0.990 50 T CA -0.453 61.742 62.100 0.159 0.000 0.960 50 T CB 0.981 69.922 68.868 0.122 0.000 0.939 50 T HN 0.584 nan 8.240 nan 0.000 0.439 51 N N 3.234 122.023 118.700 0.149 0.000 2.439 51 N HA 0.121 4.861 4.740 0.000 0.000 0.243 51 N C -0.044 175.530 175.510 0.107 0.000 1.088 51 N CA -0.421 52.713 53.050 0.140 0.000 0.940 51 N CB 0.175 38.751 38.487 0.147 0.000 1.180 51 N HN 0.354 nan 8.380 nan 0.000 0.505 52 N N 1.625 120.390 118.700 0.108 0.000 2.327 52 N HA 0.026 4.766 4.740 0.000 0.000 0.231 52 N C -0.001 175.574 175.510 0.109 0.000 1.130 52 N CA 0.019 53.135 53.050 0.110 0.000 0.845 52 N CB 0.411 38.981 38.487 0.138 0.000 1.073 52 N HN 0.633 nan 8.380 nan 0.000 0.496 53 T N -3.336 111.264 114.554 0.077 0.000 2.919 53 T HA 0.313 4.663 4.350 0.000 0.000 0.282 53 T C 1.240 175.948 174.700 0.013 0.000 1.020 53 T CA -0.595 61.538 62.100 0.056 0.000 0.994 53 T CB 1.364 70.228 68.868 -0.007 0.000 1.180 53 T HN -0.008 nan 8.240 nan 0.000 0.566 54 S N -0.355 115.341 115.700 -0.007 0.000 2.593 54 S HA 0.333 4.803 4.470 0.000 0.000 0.217 54 S C 0.394 174.940 174.600 -0.089 0.000 0.966 54 S CA -0.513 57.678 58.200 -0.015 0.000 0.914 54 S CB -0.696 62.526 63.200 0.037 0.000 0.776 54 S HN 0.583 nan 8.310 nan 0.000 0.523 55 L N 1.581 122.666 121.223 -0.230 0.000 2.333 55 L HA 0.596 4.936 4.340 0.000 0.000 0.263 55 L C -2.700 173.837 176.870 -0.556 0.000 1.014 55 L CA -2.980 51.645 54.840 -0.360 0.000 0.820 55 L CB 2.194 43.982 42.059 -0.451 0.000 1.352 55 L HN -0.118 nan 8.230 nan 0.000 0.421 56 P HA 0.217 nan 4.420 nan 0.000 0.275 56 P C -1.356 175.549 177.300 -0.658 0.000 1.228 56 P CA 0.095 62.961 63.100 -0.391 0.000 0.786 56 P CB 0.860 32.441 31.700 -0.197 0.000 0.927 57 H N -0.646 118.408 119.070 -0.027 0.000 2.960 57 H HA 0.562 5.118 4.556 0.000 0.000 0.338 57 H C 0.111 175.474 175.328 0.059 0.000 1.261 57 H CA -0.365 55.700 56.048 0.028 0.000 1.136 57 H CB 2.001 31.768 29.762 0.008 0.000 1.875 57 H HN 0.461 nan 8.280 nan 0.000 0.550 58 T N -1.528 113.180 114.554 0.256 0.000 2.778 58 T HA 0.706 5.056 4.350 0.000 0.000 0.293 58 T C -0.571 174.233 174.700 0.174 0.000 1.144 58 T CA -0.858 61.367 62.100 0.208 0.000 1.010 58 T CB 1.410 70.358 68.868 0.134 0.000 1.325 58 T HN 0.397 nan 8.240 nan 0.000 0.515 59 I N 1.618 122.160 120.570 -0.047 0.000 2.447 59 I HA 0.384 4.554 4.170 0.000 0.000 0.287 59 I C -0.904 174.690 176.117 -0.871 0.000 1.023 59 I CA -0.850 60.117 61.300 -0.556 0.000 1.083 59 I CB 1.675 39.060 38.000 -1.025 0.000 1.245 59 I HN 0.812 nan 8.210 nan 0.000 0.434 60 H N 5.663 124.247 119.070 -0.810 0.000 2.458 60 H HA 0.404 4.960 4.556 0.000 0.000 0.330 60 H C -1.699 173.023 175.328 -1.010 0.000 1.111 60 H CA -0.607 54.992 56.048 -0.748 0.000 1.245 60 H CB 0.932 30.457 29.762 -0.395 0.000 1.456 60 H HN 0.391 nan 8.280 nan 0.000 0.488 61 W N 5.151 125.833 121.300 -1.029 0.000 2.295 61 W HA 0.206 4.867 4.660 0.000 0.000 0.333 61 W C -0.249 175.705 176.519 -0.942 0.000 0.990 61 W CA -0.858 55.999 57.345 -0.813 0.000 1.453 61 W CB -0.022 28.950 29.460 -0.813 0.000 1.263 61 W HN 0.685 nan 8.180 nan 0.000 0.380 62 H N 2.016 120.624 119.070 -0.771 0.000 2.878 62 H HA 0.434 4.990 4.556 0.000 0.000 0.290 62 H C 1.302 176.605 175.328 -0.042 0.000 1.065 62 H CA 1.217 57.005 56.048 -0.433 0.000 1.477 62 H CB 0.399 29.854 29.762 -0.511 0.000 1.484 62 H HN 0.780 nan 8.280 nan 0.000 0.504 63 G N 3.326 112.214 108.800 0.146 0.000 2.278 63 G HA2 -0.267 3.694 3.960 0.000 0.000 0.210 63 G HA3 -0.267 3.694 3.960 0.000 0.000 0.210 63 G C -0.104 174.797 174.900 0.002 0.000 1.000 63 G CA -0.027 45.176 45.100 0.171 0.000 0.635 63 G HN 0.627 nan 8.290 nan 0.000 0.495 64 V N 2.217 122.093 119.914 -0.064 0.000 2.479 64 V HA 0.265 4.386 4.120 0.000 0.000 0.281 64 V C 1.636 177.717 176.094 -0.021 0.000 1.031 64 V CA 0.595 62.808 62.300 -0.146 0.000 1.038 64 V CB 0.805 32.416 31.823 -0.354 0.000 0.981 64 V HN 0.484 nan 8.190 nan 0.000 0.478 65 H N 3.023 122.106 119.070 0.022 0.000 2.421 65 H HA -0.069 4.487 4.556 0.000 0.000 0.298 65 H C 0.635 176.004 175.328 0.068 0.000 1.087 65 H CA 0.554 56.631 56.048 0.049 0.000 1.330 65 H CB 0.153 29.949 29.762 0.057 0.000 1.388 65 H HN 0.673 nan 8.280 nan 0.000 0.526 66 Q N 0.452 120.357 119.800 0.175 0.000 2.463 66 Q HA -0.172 4.168 4.340 0.000 0.000 0.299 66 Q C -0.419 175.701 176.000 0.200 0.000 1.353 66 Q CA 0.352 56.259 55.803 0.172 0.000 0.828 66 Q CB -1.495 27.356 28.738 0.188 0.000 1.157 66 Q HN 0.341 nan 8.270 nan 0.000 0.436 67 K N 0.641 121.155 120.400 0.190 0.000 2.361 67 K HA 0.249 4.569 4.320 0.000 0.000 0.283 67 K C 1.240 177.924 176.600 0.141 0.000 1.078 67 K CA 1.369 57.750 56.287 0.156 0.000 1.041 67 K CB -0.306 32.281 32.500 0.145 0.000 0.932 67 K HN 0.515 nan 8.250 nan 0.000 0.462 68 G N 2.833 111.730 108.800 0.163 0.000 2.155 68 G HA2 -0.294 3.667 3.960 0.000 0.000 0.257 68 G HA3 -0.294 3.667 3.960 0.000 0.000 0.257 68 G C 0.368 175.362 174.900 0.156 0.000 0.983 68 G CA 0.829 46.029 45.100 0.166 0.000 0.676 68 G HN 0.782 nan 8.290 nan 0.000 0.528 69 T N -2.957 111.699 114.554 0.171 0.000 3.487 69 T HA 0.339 4.689 4.350 0.000 0.000 0.287 69 T C 1.457 176.224 174.700 0.112 0.000 1.004 69 T CA 0.457 62.612 62.100 0.092 0.000 0.977 69 T CB -0.687 68.248 68.868 0.111 0.000 1.180 69 T HN 0.949 nan 8.240 nan 0.000 0.490 70 W N 1.949 123.305 121.300 0.093 0.000 2.364 70 W HA -0.080 4.580 4.660 0.000 0.000 0.281 70 W C 0.952 177.544 176.519 0.122 0.000 1.219 70 W CA 0.308 57.710 57.345 0.095 0.000 1.220 70 W CB -0.769 28.727 29.460 0.061 0.000 1.127 70 W HN 0.332 nan 8.180 nan 0.000 0.556 71 R N 0.790 120.895 120.500 -0.658 0.000 2.328 71 R HA -0.024 4.316 4.340 0.000 0.000 0.207 71 R C 1.558 177.843 176.300 -0.025 0.000 1.056 71 R CA 1.064 56.835 56.100 -0.548 0.000 1.016 71 R CB -0.189 29.676 30.300 -0.725 0.000 0.872 71 R HN 0.026 nan 8.270 nan 0.000 0.471 72 S N 0.106 115.890 115.700 0.140 0.000 2.568 72 S HA -0.001 4.469 4.470 0.000 0.000 0.232 72 S C 0.530 175.457 174.600 0.545 0.000 0.975 72 S CA -0.134 58.337 58.200 0.451 0.000 0.949 72 S CB 0.447 63.901 63.200 0.425 0.000 0.829 72 S HN 0.210 nan 8.310 nan 0.000 0.479 73 D N 1.841 122.464 120.400 0.370 0.000 2.269 73 D HA 0.058 4.698 4.640 0.000 0.000 0.208 73 D C 1.466 177.960 176.300 0.323 0.000 0.963 73 D CA 1.107 55.312 54.000 0.342 0.000 0.864 73 D CB -0.144 40.820 40.800 0.273 0.000 0.936 73 D HN 0.447 nan 8.370 nan 0.000 0.505 74 G N -0.219 108.771 108.800 0.317 0.000 2.149 74 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 74 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 74 G C -0.047 174.871 174.900 0.030 0.000 1.018 74 G CA 0.297 45.527 45.100 0.216 0.000 0.728 74 G HN 0.292 nan 8.290 nan 0.000 0.508 75 V N 2.285 122.171 119.914 -0.046 0.000 2.328 75 V HA 0.471 4.591 4.120 0.000 0.000 0.278 75 V C -1.468 174.590 176.094 -0.060 0.000 1.021 75 V CA -1.740 60.443 62.300 -0.194 0.000 0.838 75 V CB 1.758 33.378 31.823 -0.339 0.000 0.999 75 V HN 0.241 nan 8.190 nan 0.000 0.447 76 P HA 0.189 nan 4.420 nan 0.000 0.271 76 P C 0.949 178.247 177.300 -0.003 0.000 1.216 76 P CA 0.982 64.075 63.100 -0.011 0.000 0.771 76 P CB 1.224 32.923 31.700 -0.002 0.000 0.864 77 G N 1.704 110.508 108.800 0.006 0.000 2.184 77 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 77 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 77 G C 0.556 175.477 174.900 0.035 0.000 0.975 77 G CA 0.384 45.495 45.100 0.018 0.000 0.642 77 G HN 0.427 nan 8.290 nan 0.000 0.536 78 V N -0.269 119.671 119.914 0.044 0.000 3.029 78 V HA 0.201 4.321 4.120 0.000 0.000 0.230 78 V C 2.392 178.609 176.094 0.205 0.000 1.254 78 V CA 2.522 64.869 62.300 0.078 0.000 1.276 78 V CB 0.380 32.213 31.823 0.017 0.000 1.080 78 V HN 0.795 nan 8.190 nan 0.000 0.495 79 T N -1.492 113.173 114.554 0.185 0.000 2.971 79 T HA 0.291 4.641 4.350 0.000 0.000 0.252 79 T C 0.406 175.152 174.700 0.077 0.000 1.022 79 T CA 0.191 62.445 62.100 0.257 0.000 0.980 79 T CB 0.300 69.331 68.868 0.272 0.000 1.044 79 T HN 0.618 nan 8.240 nan 0.000 0.501 80 Q N -0.183 119.639 119.800 0.036 0.000 2.630 80 Q HA 0.469 4.809 4.340 0.000 0.000 0.295 80 Q C -1.678 174.300 176.000 -0.037 0.000 0.944 80 Q CA -1.227 54.560 55.803 -0.027 0.000 0.766 80 Q CB 1.095 29.737 28.738 -0.160 0.000 1.471 80 Q HN 0.183 nan 8.270 nan 0.000 0.416 81 Q N 1.110 120.885 119.800 -0.042 0.000 2.354 81 Q HA 0.376 4.716 4.340 0.000 0.000 0.244 81 Q C -2.076 173.866 176.000 -0.096 0.000 0.969 81 Q CA -1.774 54.004 55.803 -0.041 0.000 0.885 81 Q CB 0.624 29.355 28.738 -0.012 0.000 1.241 81 Q HN 0.440 nan 8.270 nan 0.000 0.461 82 P HA 0.053 nan 4.420 nan 0.000 0.272 82 P C -0.568 176.684 177.300 -0.080 0.000 1.240 82 P CA 0.092 63.144 63.100 -0.080 0.000 0.791 82 P CB 0.522 32.186 31.700 -0.060 0.000 0.978 83 I N 1.403 121.939 120.570 -0.057 0.000 2.308 83 I HA 0.101 4.271 4.170 0.000 0.000 0.293 83 I C 1.239 177.357 176.117 0.002 0.000 1.078 83 I CA -0.315 60.986 61.300 0.002 0.000 1.292 83 I CB -0.067 37.983 38.000 0.084 0.000 1.423 83 I HN 0.162 nan 8.210 nan 0.000 0.493 84 E N 4.495 124.695 120.200 -0.001 0.000 2.392 84 E HA 0.271 4.621 4.350 0.000 0.000 0.256 84 E C 0.182 176.778 176.600 -0.006 0.000 1.145 84 E CA -0.395 55.992 56.400 -0.021 0.000 0.929 84 E CB 0.797 30.490 29.700 -0.011 0.000 0.998 84 E HN 0.641 nan 8.360 nan 0.000 0.442 85 A N 0.498 123.301 122.820 -0.029 0.000 2.566 85 A HA 0.319 4.639 4.320 0.000 0.000 0.245 85 A C 1.301 178.897 177.584 0.021 0.000 1.056 85 A CA 1.005 53.037 52.037 -0.008 0.000 0.757 85 A CB -0.785 18.203 19.000 -0.020 0.000 0.979 85 A HN 0.774 nan 8.150 nan 0.000 0.508 86 G N 2.335 111.160 108.800 0.042 0.000 2.225 86 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 86 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 86 G C 0.029 174.961 174.900 0.054 0.000 0.988 86 G CA 0.509 45.638 45.100 0.048 0.000 0.625 86 G HN 0.810 nan 8.290 nan 0.000 0.527 87 D N 0.318 120.753 120.400 0.059 0.000 2.432 87 D HA 0.735 5.375 4.640 0.000 0.000 0.258 87 D C 0.355 176.713 176.300 0.098 0.000 1.146 87 D CA 0.187 54.227 54.000 0.068 0.000 1.015 87 D CB 1.382 42.220 40.800 0.062 0.000 1.107 87 D HN 0.159 nan 8.370 nan 0.000 0.529 88 S N -0.555 115.207 115.700 0.104 0.000 2.599 88 S HA 0.630 5.100 4.470 0.000 0.000 0.294 88 S C -1.392 173.313 174.600 0.174 0.000 1.094 88 S CA -0.645 57.632 58.200 0.130 0.000 0.931 88 S CB 1.699 64.949 63.200 0.083 0.000 1.093 88 S HN 0.450 nan 8.310 nan 0.000 0.488 89 Y N 0.295 120.601 120.300 0.009 0.000 2.521 89 Y HA 0.432 4.982 4.550 0.000 0.000 0.332 89 Y C -1.094 174.738 175.900 -0.114 0.000 1.121 89 Y CA -0.333 57.714 58.100 -0.089 0.000 1.037 89 Y CB 1.637 40.017 38.460 -0.133 0.000 1.330 89 Y HN 0.598 nan 8.280 nan 0.000 0.452 90 T N 5.458 119.682 114.554 -0.550 0.000 2.779 90 T HA 0.423 4.773 4.350 0.000 0.000 0.280 90 T C -1.456 172.973 174.700 -0.451 0.000 0.987 90 T CA -0.337 61.565 62.100 -0.330 0.000 0.966 90 T CB 0.245 68.952 68.868 -0.269 0.000 0.933 90 T HN 0.370 nan 8.240 nan 0.000 0.442 91 Y N 2.140 122.480 120.300 0.067 0.000 2.342 91 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 91 Y C 0.771 176.623 175.900 -0.080 0.000 1.067 91 Y CA -0.736 57.451 58.100 0.146 0.000 1.128 91 Y CB 1.273 39.981 38.460 0.413 0.000 1.200 91 Y HN 0.323 nan 8.280 nan 0.000 0.464 92 K N 4.928 125.370 120.400 0.069 0.000 2.507 92 K HA 0.577 4.897 4.320 0.000 0.000 0.252 92 K C -1.633 174.962 176.600 -0.007 0.000 0.943 92 K CA -0.667 55.539 56.287 -0.135 0.000 0.808 92 K CB 1.899 34.313 32.500 -0.143 0.000 1.142 92 K HN 0.576 nan 8.250 nan 0.000 0.426 93 F N -0.782 119.058 119.950 -0.184 0.000 2.693 93 F HA 0.505 5.032 4.527 0.000 0.000 0.309 93 F C -1.171 174.541 175.800 -0.146 0.000 1.129 93 F CA -1.298 56.613 58.000 -0.148 0.000 0.948 93 F CB 1.258 40.153 39.000 -0.175 0.000 1.315 93 F HN 0.147 nan 8.300 nan 0.000 0.447 94 K N 1.538 122.013 120.400 0.124 0.000 2.183 94 K HA 0.744 5.064 4.320 0.000 0.000 0.274 94 K C -0.345 176.348 176.600 0.155 0.000 1.009 94 K CA -0.655 55.660 56.287 0.047 0.000 0.888 94 K CB 1.609 34.128 32.500 0.032 0.000 1.078 94 K HN 0.956 nan 8.250 nan 0.000 0.459 95 A N 4.500 127.372 122.820 0.088 0.000 3.063 95 A HA 0.052 4.372 4.320 0.000 0.000 0.263 95 A C 0.218 177.830 177.584 0.046 0.000 1.736 95 A CA -0.308 51.797 52.037 0.112 0.000 1.408 95 A CB -0.534 18.516 19.000 0.083 0.000 1.108 95 A HN 0.879 nan 8.150 nan 0.000 0.621 96 D N -0.300 120.124 120.400 0.041 0.000 2.348 96 D HA -0.007 4.633 4.640 0.000 0.000 0.211 96 D C 0.798 177.093 176.300 -0.009 0.000 0.998 96 D CA 0.135 54.153 54.000 0.030 0.000 0.873 96 D CB 0.009 40.851 40.800 0.071 0.000 0.925 96 D HN 0.335 nan 8.370 nan 0.000 0.524 97 R N 1.678 122.116 120.500 -0.103 0.000 2.221 97 R HA 0.386 4.726 4.340 0.000 0.000 0.327 97 R C 0.117 176.390 176.300 -0.045 0.000 1.033 97 R CA -0.784 55.210 56.100 -0.177 0.000 0.887 97 R CB 0.099 30.114 30.300 -0.475 0.000 1.057 97 R HN 0.239 nan 8.270 nan 0.000 0.455 98 I N 1.387 121.958 120.570 0.001 0.000 2.834 98 I HA 0.853 5.023 4.170 0.000 0.000 0.305 98 I C 0.564 176.708 176.117 0.045 0.000 1.008 98 I CA 0.066 61.389 61.300 0.038 0.000 1.273 98 I CB 1.238 39.270 38.000 0.053 0.000 1.432 98 I HN 0.817 nan 8.210 nan 0.000 0.557 99 G N 2.998 111.826 108.800 0.046 0.000 2.500 99 G HA2 -0.152 3.808 3.960 0.000 0.000 0.209 99 G HA3 -0.152 3.808 3.960 0.000 0.000 0.209 99 G C -0.288 174.620 174.900 0.013 0.000 1.283 99 G CA -0.338 44.763 45.100 0.001 0.000 0.960 99 G HN 0.878 nan 8.290 nan 0.000 0.528 100 T N 2.052 116.570 114.554 -0.061 0.000 2.840 100 T HA 0.495 4.845 4.350 0.000 0.000 0.276 100 T C 0.823 175.542 174.700 0.033 0.000 0.912 100 T CA 0.444 62.506 62.100 -0.063 0.000 1.116 100 T CB -0.428 68.260 68.868 -0.300 0.000 0.895 100 T HN 0.575 nan 8.240 nan 0.000 0.570 101 L N 2.704 124.055 121.223 0.213 0.000 2.347 101 L HA 0.831 5.171 4.340 0.000 0.000 0.268 101 L C -0.130 177.109 176.870 0.615 0.000 1.019 101 L CA -1.327 53.727 54.840 0.357 0.000 0.806 101 L CB 1.292 43.521 42.059 0.284 0.000 1.339 101 L HN 0.640 nan 8.230 nan 0.000 0.463 102 W N 0.170 121.631 121.300 0.267 0.000 2.961 102 W HA 0.580 5.240 4.660 0.000 0.000 0.368 102 W C -2.175 174.480 176.519 0.226 0.000 1.213 102 W CA -1.483 56.015 57.345 0.256 0.000 1.173 102 W CB 0.636 30.237 29.460 0.236 0.000 1.487 102 W HN 0.496 nan 8.180 nan 0.000 0.585 103 Y N 0.071 120.389 120.300 0.031 0.000 2.562 103 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 103 Y C -0.962 174.745 175.900 -0.322 0.000 1.045 103 Y CA -1.305 56.515 58.100 -0.467 0.000 1.028 103 Y CB 1.624 39.727 38.460 -0.595 0.000 1.297 103 Y HN 0.778 nan 8.280 nan 0.000 0.463 104 H N -0.436 118.447 119.070 -0.313 0.000 3.003 104 H HA 0.471 5.027 4.556 0.000 0.000 0.327 104 H C -1.416 173.953 175.328 0.068 0.000 1.353 104 H CA -1.512 54.517 56.048 -0.032 0.000 1.142 104 H CB 0.637 30.302 29.762 -0.162 0.000 1.864 104 H HN 1.141 nan 8.280 nan 0.000 0.529 105 C N 1.521 121.084 119.300 0.439 0.000 2.679 105 C HA 0.120 4.580 4.460 0.000 0.000 0.417 105 C C 0.858 176.046 174.990 0.330 0.000 1.302 105 C CA 0.279 59.511 59.018 0.356 0.000 1.973 105 C CB -0.610 27.355 27.740 0.375 0.000 2.715 105 C HN 0.999 nan 8.230 nan 0.000 0.628 106 H N 2.491 121.657 119.070 0.161 0.000 2.662 106 H HA 0.324 4.881 4.556 0.000 0.000 0.268 106 H C -0.388 174.961 175.328 0.034 0.000 1.152 106 H CA 0.184 56.294 56.048 0.104 0.000 1.072 106 H CB 0.544 30.315 29.762 0.015 0.000 1.660 106 H HN 0.468 nan 8.280 nan 0.000 0.584 107 V N 1.946 121.923 119.914 0.106 0.000 2.481 107 V HA 0.089 4.209 4.120 0.000 0.000 0.286 107 V C 0.461 176.385 176.094 -0.283 0.000 1.042 107 V CA -0.875 61.391 62.300 -0.057 0.000 0.928 107 V CB 1.424 33.192 31.823 -0.092 0.000 0.986 107 V HN 0.503 nan 8.190 nan 0.000 0.462 108 N N 2.551 121.090 118.700 -0.268 0.000 2.707 108 N HA -0.157 4.583 4.740 0.000 0.000 0.253 108 N C 1.039 176.430 175.510 -0.198 0.000 0.998 108 N CA 0.801 53.669 53.050 -0.304 0.000 0.751 108 N CB -0.877 37.288 38.487 -0.536 0.000 0.920 108 N HN 0.503 nan 8.380 nan 0.000 0.539 109 V N 0.573 120.427 119.914 -0.100 0.000 2.380 109 V HA -0.341 3.779 4.120 0.000 0.000 0.251 109 V C 2.359 178.459 176.094 0.010 0.000 1.063 109 V CA 2.239 64.507 62.300 -0.053 0.000 1.055 109 V CB -0.258 31.470 31.823 -0.158 0.000 0.657 109 V HN 0.690 nan 8.190 nan 0.000 0.455 110 N N 0.565 119.271 118.700 0.009 0.000 2.104 110 N HA -0.276 4.464 4.740 0.000 0.000 0.190 110 N C 1.843 177.404 175.510 0.085 0.000 1.024 110 N CA 2.218 55.290 53.050 0.037 0.000 0.853 110 N CB -0.331 38.176 38.487 0.034 0.000 1.008 110 N HN 0.708 nan 8.380 nan 0.000 0.424 111 E N 0.006 120.288 120.200 0.137 0.000 2.057 111 E HA -0.082 4.268 4.350 0.000 0.000 0.190 111 E C 1.901 178.706 176.600 0.341 0.000 0.969 111 E CA 0.232 56.777 56.400 0.241 0.000 0.812 111 E CB -0.126 29.766 29.700 0.320 0.000 0.777 111 E HN 0.530 nan 8.360 nan 0.000 0.455 112 H N -0.451 118.725 119.070 0.178 0.000 2.357 112 H HA -0.075 4.481 4.556 0.000 0.000 0.301 112 H C 2.199 177.636 175.328 0.181 0.000 1.082 112 H CA 1.315 57.502 56.048 0.232 0.000 1.342 112 H CB 0.526 30.429 29.762 0.235 0.000 1.389 112 H HN 0.092 nan 8.280 nan 0.000 0.511 113 V N -0.085 119.996 119.914 0.278 0.000 2.599 113 V HA -0.045 4.075 4.120 0.000 0.000 0.245 113 V C 2.662 178.862 176.094 0.177 0.000 1.046 113 V CA 1.305 63.764 62.300 0.264 0.000 1.065 113 V CB -0.517 31.371 31.823 0.110 0.000 0.703 113 V HN 0.513 nan 8.190 nan 0.000 0.464 114 G N 0.650 109.499 108.800 0.082 0.000 2.421 114 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 114 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 114 G C 1.396 176.218 174.900 -0.130 0.000 1.171 114 G CA 1.942 47.032 45.100 -0.018 0.000 0.775 114 G HN 0.732 nan 8.290 nan 0.000 0.543 115 V N -4.581 115.309 119.914 -0.041 0.000 3.382 115 V HA 0.483 4.603 4.120 0.000 0.000 0.296 115 V C 1.357 177.487 176.094 0.061 0.000 1.529 115 V CA -0.245 61.986 62.300 -0.115 0.000 1.048 115 V CB 0.451 32.362 31.823 0.147 0.000 0.878 115 V HN 0.068 nan 8.190 nan 0.000 0.442 116 R N 1.570 122.133 120.500 0.105 0.000 2.468 116 R HA 0.435 4.775 4.340 0.000 0.000 0.280 116 R C 1.565 177.849 176.300 -0.027 0.000 0.963 116 R CA 0.375 56.537 56.100 0.103 0.000 1.083 116 R CB 0.342 30.698 30.300 0.095 0.000 1.200 116 R HN 0.907 nan 8.270 nan 0.000 0.541 117 G N 1.769 110.501 108.800 -0.113 0.000 2.179 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 117 G C 0.371 174.786 174.900 -0.809 0.000 1.010 117 G CA 0.224 44.993 45.100 -0.552 0.000 0.736 117 G HN 0.269 nan 8.290 nan 0.000 0.513 118 M N 0.845 120.236 119.600 -0.349 0.000 3.586 118 M HA 0.353 4.833 4.480 0.000 0.000 0.225 118 M C 0.248 176.722 176.300 0.291 0.000 1.428 118 M CA 0.225 55.404 55.300 -0.201 0.000 1.613 118 M CB -0.701 31.852 32.600 -0.078 0.000 1.063 118 M HN 0.494 nan 8.290 nan 0.000 0.593 119 W N -0.463 121.013 121.300 0.294 0.000 3.146 119 W HA 0.786 5.447 4.660 0.000 0.000 0.319 119 W C -0.938 175.502 176.519 -0.131 0.000 1.258 119 W CA -1.214 56.221 57.345 0.150 0.000 1.189 119 W CB 0.730 30.375 29.460 0.310 0.000 1.412 119 W HN 0.327 nan 8.180 nan 0.000 0.567 120 G N 1.082 109.688 108.800 -0.323 0.000 2.608 120 G HA2 0.724 4.684 3.960 0.000 0.000 0.291 120 G HA3 0.724 4.684 3.960 0.000 0.000 0.291 120 G C -3.457 171.226 174.900 -0.361 0.000 1.425 120 G CA -1.202 43.666 45.100 -0.386 0.000 0.787 120 G HN 0.175 nan 8.290 nan 0.000 0.484 121 P HA 0.521 nan 4.420 nan 0.000 0.292 121 P C -1.104 176.409 177.300 0.355 0.000 1.283 121 P CA -0.623 62.537 63.100 0.100 0.000 0.835 121 P CB 2.209 33.855 31.700 -0.091 0.000 1.017 122 L N 4.721 126.217 121.223 0.454 0.000 2.377 122 L HA 0.443 4.783 4.340 0.000 0.000 0.270 122 L C -1.182 175.885 176.870 0.328 0.000 0.991 122 L CA -0.591 54.508 54.840 0.431 0.000 0.851 122 L CB 0.540 42.912 42.059 0.522 0.000 1.218 122 L HN 0.147 nan 8.230 nan 0.000 0.420 123 I N 6.253 126.978 120.570 0.258 0.000 2.321 123 I HA 0.369 4.539 4.170 0.000 0.000 0.291 123 I C -0.297 176.002 176.117 0.303 0.000 0.998 123 I CA -0.578 60.843 61.300 0.202 0.000 1.227 123 I CB 1.617 39.613 38.000 -0.007 0.000 1.368 123 I HN 0.240 nan 8.210 nan 0.000 0.466 124 V N 5.722 125.767 119.914 0.218 0.000 2.334 124 V HA 0.249 4.369 4.120 0.000 0.000 0.281 124 V C -0.220 175.968 176.094 0.155 0.000 1.016 124 V CA -0.819 61.591 62.300 0.183 0.000 0.832 124 V CB 1.498 33.393 31.823 0.120 0.000 0.999 124 V HN 0.545 nan 8.190 nan 0.000 0.439 125 D N 7.695 128.203 120.400 0.180 0.000 2.383 125 D HA 0.239 4.879 4.640 0.000 0.000 0.252 125 D C -2.136 174.207 176.300 0.072 0.000 1.166 125 D CA -1.078 53.018 54.000 0.160 0.000 0.879 125 D CB 1.226 42.154 40.800 0.213 0.000 1.164 125 D HN 0.319 nan 8.370 nan 0.000 0.462 126 P HA 0.080 nan 4.420 nan 0.000 0.275 126 P C 0.325 177.652 177.300 0.044 0.000 1.228 126 P CA -0.397 62.736 63.100 0.055 0.000 0.786 126 P CB 1.302 33.045 31.700 0.071 0.000 0.927 127 K N 0.679 121.095 120.400 0.027 0.000 2.103 127 K HA -0.122 4.198 4.320 0.000 0.000 0.207 127 K C 0.737 177.358 176.600 0.034 0.000 1.048 127 K CA 1.317 57.617 56.287 0.022 0.000 0.930 127 K CB -0.012 32.496 32.500 0.014 0.000 0.716 127 K HN 0.494 nan 8.250 nan 0.000 0.444 128 Q N 0.848 120.672 119.800 0.041 0.000 2.700 128 Q HA 0.259 4.599 4.340 0.000 0.000 0.249 128 Q C -2.470 173.565 176.000 0.058 0.000 1.033 128 Q CA -1.733 54.096 55.803 0.044 0.000 0.804 128 Q CB 1.215 29.975 28.738 0.037 0.000 1.164 128 Q HN 0.145 nan 8.270 nan 0.000 0.500 129 P HA 0.137 nan 4.420 nan 0.000 0.272 129 P C 0.180 177.523 177.300 0.072 0.000 1.240 129 P CA -0.379 62.769 63.100 0.080 0.000 0.791 129 P CB 1.164 32.909 31.700 0.075 0.000 0.978 130 L N 1.987 123.263 121.223 0.088 0.000 2.467 130 L HA 0.077 4.417 4.340 0.000 0.000 0.270 130 L C -1.022 175.877 176.870 0.048 0.000 1.205 130 L CA -1.513 53.362 54.840 0.058 0.000 0.828 130 L CB -0.172 41.921 42.059 0.057 0.000 1.101 130 L HN 0.271 nan 8.230 nan 0.000 0.479 131 P HA -0.230 nan 4.420 nan 0.000 0.216 131 P C 1.631 178.951 177.300 0.032 0.000 1.154 131 P CA 1.470 64.588 63.100 0.030 0.000 0.865 131 P CB 0.215 31.928 31.700 0.022 0.000 0.789 132 I N -0.554 120.034 120.570 0.031 0.000 2.394 132 I HA -0.208 3.962 4.170 0.000 0.000 0.251 132 I C 1.933 178.074 176.117 0.040 0.000 1.136 132 I CA 1.497 62.816 61.300 0.032 0.000 1.425 132 I CB -0.146 37.868 38.000 0.023 0.000 1.079 132 I HN -0.061 nan 8.210 nan 0.000 0.425 133 E N 0.540 120.773 120.200 0.054 0.000 2.204 133 E HA -0.229 4.121 4.350 0.000 0.000 0.194 133 E C 1.893 178.519 176.600 0.043 0.000 0.989 133 E CA 0.916 57.348 56.400 0.053 0.000 0.824 133 E CB 0.051 29.795 29.700 0.073 0.000 0.756 133 E HN 0.500 nan 8.360 nan 0.000 0.477 134 K N 0.398 120.824 120.400 0.043 0.000 2.365 134 K HA -0.043 4.277 4.320 0.000 0.000 0.199 134 K C 1.811 178.431 176.600 0.033 0.000 1.045 134 K CA 0.592 56.903 56.287 0.039 0.000 0.962 134 K CB 0.076 32.599 32.500 0.038 0.000 0.759 134 K HN 0.003 nan 8.250 nan 0.000 0.469 135 R N 0.597 121.116 120.500 0.031 0.000 2.297 135 R HA 0.086 4.426 4.340 0.000 0.000 0.197 135 R C 0.168 176.482 176.300 0.024 0.000 0.943 135 R CA -0.086 56.031 56.100 0.028 0.000 1.038 135 R CB 0.278 30.596 30.300 0.030 0.000 0.957 135 R HN -0.093 nan 8.270 nan 0.000 0.484 136 V N 2.028 121.955 119.914 0.021 0.000 2.599 136 V HA -0.073 4.047 4.120 0.000 0.000 0.300 136 V C 1.532 177.633 176.094 0.011 0.000 1.034 136 V CA 1.059 63.366 62.300 0.012 0.000 1.115 136 V CB 1.287 33.114 31.823 0.007 0.000 0.934 136 V HN 0.419 nan 8.190 nan 0.000 0.485 137 T N 1.090 115.647 114.554 0.005 0.000 3.001 137 T HA 0.244 4.595 4.350 0.000 0.000 0.251 137 T C 0.368 175.067 174.700 -0.001 0.000 1.040 137 T CA -0.103 62.000 62.100 0.005 0.000 0.985 137 T CB 0.248 69.120 68.868 0.008 0.000 1.011 137 T HN 0.510 nan 8.240 nan 0.000 0.509 138 K N 0.785 121.180 120.400 -0.010 0.000 2.535 138 K HA 0.403 4.723 4.320 0.000 0.000 0.251 138 K C -2.441 174.143 176.600 -0.026 0.000 0.942 138 K CA -0.520 55.759 56.287 -0.013 0.000 0.798 138 K CB 2.033 34.524 32.500 -0.015 0.000 1.267 138 K HN -0.055 nan 8.250 nan 0.000 0.434 139 D N 2.856 123.241 120.400 -0.024 0.000 2.278 139 D HA 0.436 5.076 4.640 0.000 0.000 0.245 139 D C -1.425 174.863 176.300 -0.020 0.000 1.052 139 D CA -0.390 53.587 54.000 -0.038 0.000 0.834 139 D CB 1.921 42.692 40.800 -0.049 0.000 1.194 139 D HN 0.197 nan 8.370 nan 0.000 0.481 140 V N 4.954 124.844 119.914 -0.040 0.000 2.577 140 V HA 0.433 4.553 4.120 0.000 0.000 0.303 140 V C 0.101 176.207 176.094 0.021 0.000 1.042 140 V CA -0.723 61.563 62.300 -0.022 0.000 0.872 140 V CB 1.789 33.498 31.823 -0.189 0.000 0.998 140 V HN 0.490 nan 8.190 nan 0.000 0.423 141 I N 5.529 126.199 120.570 0.165 0.000 2.339 141 I HA 0.484 4.654 4.170 0.000 0.000 0.290 141 I C -0.252 176.007 176.117 0.237 0.000 0.994 141 I CA -0.158 61.275 61.300 0.222 0.000 1.191 141 I CB 1.424 39.554 38.000 0.217 0.000 1.343 141 I HN 0.451 nan 8.210 nan 0.000 0.458 142 M N 7.860 127.601 119.600 0.235 0.000 2.018 142 M HA 0.461 4.941 4.480 0.000 0.000 0.311 142 M C -1.065 175.336 176.300 0.169 0.000 0.928 142 M CA -0.285 55.153 55.300 0.230 0.000 0.911 142 M CB 1.486 34.237 32.600 0.251 0.000 1.447 142 M HN 0.417 nan 8.290 nan 0.000 0.407 143 M N 3.742 123.296 119.600 -0.076 0.000 2.061 143 M HA 0.447 4.927 4.480 0.000 0.000 0.346 143 M C -0.905 175.190 176.300 -0.342 0.000 1.112 143 M CA -0.546 54.562 55.300 -0.321 0.000 1.021 143 M CB 1.315 33.576 32.600 -0.564 0.000 1.530 143 M HN 0.537 nan 8.290 nan 0.000 0.437 144 M N 2.679 122.047 119.600 -0.387 0.000 2.277 144 M HA 0.459 4.939 4.480 0.000 0.000 0.350 144 M C 0.091 176.081 176.300 -0.517 0.000 1.180 144 M CA 0.188 55.196 55.300 -0.486 0.000 1.103 144 M CB 1.601 33.678 32.600 -0.872 0.000 1.577 144 M HN 0.743 nan 8.290 nan 0.000 0.459 145 S N 0.249 115.761 115.700 -0.314 0.000 2.688 145 S HA 0.943 5.413 4.470 0.000 0.000 0.275 145 S C -0.637 173.872 174.600 -0.152 0.000 1.175 145 S CA -0.625 57.410 58.200 -0.276 0.000 0.818 145 S CB 1.636 64.570 63.200 -0.443 0.000 1.157 145 S HN 0.797 nan 8.310 nan 0.000 0.482 146 T N -1.926 112.400 114.554 -0.380 0.000 2.916 146 T HA 0.814 5.164 4.350 0.000 0.000 0.292 146 T C -1.856 172.386 174.700 -0.764 0.000 1.064 146 T CA -0.674 61.205 62.100 -0.368 0.000 1.011 146 T CB 1.034 69.814 68.868 -0.146 0.000 1.152 146 T HN 0.773 nan 8.240 nan 0.000 0.510 147 W N -0.055 121.090 121.300 -0.259 0.000 3.032 147 W HA 0.572 5.233 4.660 0.000 0.000 0.335 147 W C -0.782 175.695 176.519 -0.070 0.000 1.154 147 W CA -0.782 56.410 57.345 -0.254 0.000 1.204 147 W CB 1.731 30.941 29.460 -0.417 0.000 1.416 147 W HN 0.704 nan 8.180 nan 0.000 0.521 148 E N 0.949 121.345 120.200 0.327 0.000 2.101 148 E HA 0.163 4.513 4.350 0.000 0.000 0.260 148 E C 0.860 177.674 176.600 0.357 0.000 0.897 148 E CA -0.223 56.346 56.400 0.281 0.000 0.744 148 E CB 1.377 31.197 29.700 0.199 0.000 1.140 148 E HN 0.464 nan 8.360 nan 0.000 0.419 149 S N 2.296 118.172 115.700 0.294 0.000 2.419 149 S HA -0.240 4.230 4.470 0.000 0.000 0.235 149 S C 2.013 176.631 174.600 0.031 0.000 1.019 149 S CA 0.975 59.271 58.200 0.159 0.000 0.982 149 S CB -0.109 63.199 63.200 0.180 0.000 0.789 149 S HN 0.506 nan 8.310 nan 0.000 0.490 150 A N 1.442 124.299 122.820 0.061 0.000 2.024 150 A HA 0.068 4.388 4.320 0.000 0.000 0.220 150 A C 2.138 179.695 177.584 -0.045 0.000 1.164 150 A CA 1.611 53.655 52.037 0.012 0.000 0.643 150 A CB -0.795 18.228 19.000 0.039 0.000 0.806 150 A HN 1.286 nan 8.150 nan 0.000 0.451 151 V N -4.485 115.397 119.914 -0.053 0.000 3.121 151 V HA 0.638 4.758 4.120 0.000 0.000 0.344 151 V C 1.631 177.502 176.094 -0.373 0.000 1.390 151 V CA 0.302 62.532 62.300 -0.116 0.000 1.177 151 V CB -0.758 31.068 31.823 0.005 0.000 1.163 151 V HN 0.420 nan 8.190 nan 0.000 0.484 152 A N 1.000 123.459 122.820 -0.602 0.000 1.948 152 A HA -0.257 4.063 4.320 0.000 0.000 0.220 152 A C 1.778 178.875 177.584 -0.811 0.000 1.177 152 A CA 2.461 53.765 52.037 -1.222 0.000 0.636 152 A CB -0.497 18.004 19.000 -0.833 0.000 0.815 152 A HN 0.648 nan 8.150 nan 0.000 0.449 153 D N -1.224 118.878 120.400 -0.497 0.000 2.388 153 D HA 0.155 4.795 4.640 0.000 0.000 0.221 153 D C -0.111 175.966 176.300 -0.372 0.000 1.133 153 D CA 0.130 53.883 54.000 -0.412 0.000 0.831 153 D CB -0.041 40.594 40.800 -0.276 0.000 0.962 153 D HN 0.332 nan 8.370 nan 0.000 0.502 154 K N 0.911 121.099 120.400 -0.354 0.000 2.842 154 K HA 0.134 4.454 4.320 0.000 0.000 0.176 154 K C -1.006 175.549 176.600 -0.076 0.000 1.080 154 K CA -0.779 55.399 56.287 -0.182 0.000 0.954 154 K CB 0.619 33.058 32.500 -0.101 0.000 1.203 154 K HN -0.015 nan 8.250 nan 0.000 0.611 155 Y N 0.783 121.047 120.300 -0.060 0.000 2.811 155 Y HA -0.008 4.542 4.550 0.000 0.000 0.334 155 Y C 1.707 177.665 175.900 0.096 0.000 1.247 155 Y CA 1.637 59.743 58.100 0.010 0.000 1.526 155 Y CB 0.311 38.802 38.460 0.052 0.000 1.284 155 Y HN 0.863 nan 8.280 nan 0.000 0.586 156 G N 1.653 110.655 108.800 0.338 0.000 2.176 156 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 156 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 156 G C -0.078 174.926 174.900 0.172 0.000 0.986 156 G CA -0.039 45.206 45.100 0.242 0.000 0.643 156 G HN 0.550 nan 8.290 nan 0.000 0.522 157 E N -0.692 119.602 120.200 0.157 0.000 2.312 157 E HA 0.623 4.973 4.350 0.000 0.000 0.267 157 E C 0.350 177.026 176.600 0.127 0.000 0.894 157 E CA -0.252 56.215 56.400 0.112 0.000 0.773 157 E CB 2.271 32.012 29.700 0.068 0.000 1.241 157 E HN 1.518 nan 8.360 nan 0.000 0.432 158 G N -0.384 108.481 108.800 0.110 0.000 2.479 158 G HA2 0.252 4.212 3.960 0.000 0.000 0.686 158 G HA3 0.252 4.212 3.960 0.000 0.000 0.686 158 G C 0.393 175.359 174.900 0.111 0.000 1.295 158 G CA -0.066 45.103 45.100 0.116 0.000 0.922 158 G HN 1.222 nan 8.290 nan 0.000 0.582 159 G N -1.503 107.356 108.800 0.097 0.000 2.198 159 G HA2 0.303 4.263 3.960 0.000 0.000 0.257 159 G HA3 0.303 4.263 3.960 0.000 0.000 0.257 159 G C 0.784 175.720 174.900 0.061 0.000 1.042 159 G CA 1.674 46.819 45.100 0.075 0.000 0.791 159 G HN 2.866 nan 8.290 nan 0.000 0.502 160 T N -3.833 110.756 114.554 0.060 0.000 2.930 160 T HA 0.748 5.098 4.350 0.000 0.000 0.290 160 T C -1.224 173.504 174.700 0.048 0.000 1.052 160 T CA -1.238 60.892 62.100 0.050 0.000 1.017 160 T CB 2.737 71.635 68.868 0.049 0.000 1.137 160 T HN -0.139 nan 8.240 nan 0.000 0.511 161 P HA 0.032 nan 4.420 nan 0.000 0.223 161 P C 1.042 178.368 177.300 0.044 0.000 1.144 161 P CA 0.804 63.930 63.100 0.042 0.000 0.783 161 P CB -0.152 31.570 31.700 0.036 0.000 0.771 162 M N -1.975 117.651 119.600 0.044 0.000 2.558 162 M HA 0.025 4.505 4.480 0.000 0.000 0.255 162 M C 0.443 176.773 176.300 0.049 0.000 1.113 162 M CA 0.583 55.909 55.300 0.043 0.000 1.097 162 M CB -1.100 31.523 32.600 0.039 0.000 1.426 162 M HN -0.127 nan 8.290 nan 0.000 0.488 163 N N -0.805 117.928 118.700 0.056 0.000 2.445 163 N HA 0.405 5.146 4.740 0.000 0.000 0.264 163 N C -1.053 174.500 175.510 0.070 0.000 1.227 163 N CA -0.333 52.756 53.050 0.065 0.000 0.963 163 N CB 1.205 39.735 38.487 0.073 0.000 1.188 163 N HN -0.179 nan 8.380 nan 0.000 0.491 164 V N 0.986 120.947 119.914 0.079 0.000 2.378 164 V HA 0.537 4.657 4.120 0.000 0.000 0.288 164 V C -0.242 175.905 176.094 0.088 0.000 1.016 164 V CA -0.992 61.361 62.300 0.087 0.000 0.840 164 V CB 1.019 32.894 31.823 0.087 0.000 0.994 164 V HN 0.790 nan 8.190 nan 0.000 0.431 165 A N 3.642 126.508 122.820 0.077 0.000 2.395 165 A HA 0.499 4.819 4.320 0.000 0.000 0.286 165 A C 0.657 178.204 177.584 -0.062 0.000 1.193 165 A CA -0.201 51.834 52.037 -0.003 0.000 0.852 165 A CB -0.088 18.908 19.000 -0.006 0.000 1.118 165 A HN 0.933 nan 8.150 nan 0.000 0.524 166 D N 0.779 121.117 120.400 -0.103 0.000 2.500 166 D HA 0.138 4.778 4.640 0.000 0.000 0.217 166 D C -0.467 175.605 176.300 -0.380 0.000 1.159 166 D CA 0.287 54.225 54.000 -0.104 0.000 0.828 166 D CB -0.145 40.684 40.800 0.047 0.000 1.039 166 D HN 0.486 nan 8.370 nan 0.000 0.512 167 Y N -0.623 119.330 120.300 -0.578 0.000 2.545 167 Y HA 0.582 5.132 4.550 0.000 0.000 0.348 167 Y C -0.903 174.541 175.900 -0.760 0.000 1.002 167 Y CA -1.256 56.595 58.100 -0.416 0.000 1.039 167 Y CB 1.997 40.415 38.460 -0.070 0.000 1.271 167 Y HN -0.330 nan 8.280 nan 0.000 0.467 168 F N 0.419 120.604 119.950 0.391 0.000 2.601 168 F HA 0.687 5.214 4.527 0.000 0.000 0.309 168 F C -0.481 175.522 175.800 0.339 0.000 1.089 168 F CA -0.836 57.341 58.000 0.295 0.000 0.940 168 F CB 2.396 41.465 39.000 0.116 0.000 1.273 168 F HN 0.373 nan 8.300 nan 0.000 0.450 169 S N 0.464 116.449 115.700 0.476 0.000 2.607 169 S HA 0.806 5.276 4.470 0.000 0.000 0.273 169 S C -1.960 172.792 174.600 0.253 0.000 1.148 169 S CA -0.906 57.533 58.200 0.399 0.000 0.833 169 S CB 1.778 65.292 63.200 0.524 0.000 1.130 169 S HN 0.809 nan 8.310 nan 0.000 0.470 170 V N 1.883 121.963 119.914 0.277 0.000 2.495 170 V HA 0.538 4.658 4.120 0.000 0.000 0.298 170 V C -0.616 175.594 176.094 0.194 0.000 1.031 170 V CA -0.458 61.969 62.300 0.211 0.000 0.871 170 V CB 0.703 32.707 31.823 0.302 0.000 0.988 170 V HN 1.030 nan 8.190 nan 0.000 0.432 171 N N 4.892 123.601 118.700 0.015 0.000 2.716 171 N HA -0.241 4.499 4.740 0.000 0.000 0.250 171 N C 0.731 176.195 175.510 -0.077 0.000 1.033 171 N CA 1.599 54.517 53.050 -0.219 0.000 0.727 171 N CB -1.362 36.637 38.487 -0.814 0.000 0.950 171 N HN 1.896 nan 8.380 nan 0.000 0.541 172 A N -2.795 120.166 122.820 0.235 0.000 2.899 172 A HA -0.289 4.032 4.320 0.000 0.000 0.257 172 A C 0.186 177.839 177.584 0.115 0.000 1.335 172 A CA 1.651 53.855 52.037 0.279 0.000 0.924 172 A CB -0.846 18.211 19.000 0.096 0.000 1.105 172 A HN 0.316 nan 8.150 nan 0.000 0.765 173 K N 0.059 120.597 120.400 0.229 0.000 2.371 173 K HA 0.623 4.943 4.320 0.000 0.000 0.251 173 K C -0.421 176.321 176.600 0.236 0.000 0.934 173 K CA 0.006 56.407 56.287 0.190 0.000 0.798 173 K CB 1.875 34.535 32.500 0.267 0.000 1.204 173 K HN 0.454 nan 8.250 nan 0.000 0.427 174 S N 2.605 118.408 115.700 0.172 0.000 2.462 174 S HA 0.373 4.843 4.470 0.000 0.000 0.294 174 S C -0.384 174.360 174.600 0.241 0.000 1.144 174 S CA -0.702 57.649 58.200 0.251 0.000 1.088 174 S CB 0.156 63.510 63.200 0.258 0.000 1.009 174 S HN 0.446 nan 8.310 nan 0.000 0.484 175 F N 7.173 127.219 119.950 0.160 0.000 2.635 175 F HA 0.235 4.762 4.527 0.000 0.000 0.379 175 F C -1.272 174.572 175.800 0.073 0.000 1.094 175 F CA -1.147 56.930 58.000 0.127 0.000 1.300 175 F CB 0.901 39.925 39.000 0.040 0.000 1.035 175 F HN 0.503 nan 8.300 nan 0.000 0.581 176 P HA 0.008 nan 4.420 nan 0.000 0.257 176 P C 0.907 178.078 177.300 -0.215 0.000 1.281 176 P CA 0.707 63.186 63.100 -1.035 0.000 0.826 176 P CB 0.014 31.231 31.700 -0.804 0.000 1.237 177 L N -0.308 120.852 121.223 -0.104 0.000 2.599 177 L HA 0.054 4.394 4.340 0.000 0.000 0.230 177 L C 1.477 178.255 176.870 -0.153 0.000 1.141 177 L CA 0.309 55.090 54.840 -0.098 0.000 0.877 177 L CB -1.041 40.981 42.059 -0.062 0.000 1.009 177 L HN 0.072 nan 8.230 nan 0.000 0.447 178 T N -2.229 112.296 114.554 -0.048 0.000 2.689 178 T HA 0.199 4.549 4.350 0.000 0.000 0.308 178 T C 0.214 174.510 174.700 -0.673 0.000 1.021 178 T CA -0.533 61.389 62.100 -0.298 0.000 0.973 178 T CB 1.050 70.060 68.868 0.238 0.000 1.113 178 T HN -0.041 nan 8.240 nan 0.000 0.522 179 Q N 0.827 120.015 119.800 -1.020 0.000 2.413 179 Q HA 0.458 4.798 4.340 0.000 0.000 0.276 179 Q C -2.661 173.211 176.000 -0.214 0.000 1.099 179 Q CA -2.279 53.013 55.803 -0.852 0.000 0.814 179 Q CB 2.223 30.431 28.738 -0.884 0.000 1.379 179 Q HN 0.522 nan 8.270 nan 0.000 0.436 180 P HA 0.097 nan 4.420 nan 0.000 0.274 180 P C -0.533 177.079 177.300 0.520 0.000 1.237 180 P CA -0.558 62.757 63.100 0.358 0.000 0.793 180 P CB 0.714 32.576 31.700 0.269 0.000 0.977 181 L N 3.405 124.902 121.223 0.457 0.000 2.288 181 L HA 0.291 4.631 4.340 0.000 0.000 0.283 181 L C 0.373 177.354 176.870 0.184 0.000 1.072 181 L CA -0.268 54.746 54.840 0.290 0.000 0.862 181 L CB -0.486 41.597 42.059 0.041 0.000 1.245 181 L HN 0.224 nan 8.230 nan 0.000 0.432 182 R N 4.140 124.749 120.500 0.182 0.000 2.265 182 R HA 0.624 4.965 4.340 0.000 0.000 0.314 182 R C -0.552 175.743 176.300 -0.008 0.000 1.053 182 R CA -0.402 55.726 56.100 0.047 0.000 0.931 182 R CB 1.280 31.544 30.300 -0.060 0.000 1.024 182 R HN 0.560 nan 8.270 nan 0.000 0.457 183 V N -0.469 119.375 119.914 -0.115 0.000 3.158 183 V HA 0.678 4.798 4.120 0.000 0.000 0.311 183 V C -0.833 175.153 176.094 -0.180 0.000 1.181 183 V CA -1.192 60.992 62.300 -0.194 0.000 1.054 183 V CB 2.209 33.803 31.823 -0.382 0.000 1.085 183 V HN 0.783 nan 8.190 nan 0.000 0.446 184 K N 0.428 120.755 120.400 -0.121 0.000 2.328 184 K HA 0.568 4.888 4.320 0.000 0.000 0.246 184 K C -0.711 175.929 176.600 0.066 0.000 0.955 184 K CA -0.907 55.383 56.287 0.004 0.000 0.817 184 K CB 2.487 35.006 32.500 0.032 0.000 1.208 184 K HN 0.736 nan 8.250 nan 0.000 0.432 185 K N 0.544 121.094 120.400 0.250 0.000 2.511 185 K HA -0.018 4.302 4.320 0.000 0.000 0.280 185 K C 0.625 177.319 176.600 0.156 0.000 1.008 185 K CA 1.826 58.293 56.287 0.299 0.000 1.050 185 K CB -0.228 32.414 32.500 0.238 0.000 0.889 185 K HN 0.926 nan 8.250 nan 0.000 0.484 186 G N 3.048 111.937 108.800 0.148 0.000 2.213 186 G HA2 -0.212 3.748 3.960 0.000 0.000 0.236 186 G HA3 -0.212 3.748 3.960 0.000 0.000 0.236 186 G C -0.170 174.767 174.900 0.061 0.000 0.991 186 G CA 0.056 45.211 45.100 0.091 0.000 0.629 186 G HN 0.720 nan 8.290 nan 0.000 0.517 187 D N 0.273 120.697 120.400 0.041 0.000 2.449 187 D HA 0.396 5.036 4.640 0.000 0.000 0.236 187 D C 0.433 176.740 176.300 0.012 0.000 1.149 187 D CA 0.520 54.523 54.000 0.006 0.000 0.878 187 D CB 1.541 42.315 40.800 -0.043 0.000 1.198 187 D HN 0.215 nan 8.370 nan 0.000 0.446 188 V N 2.913 122.830 119.914 0.006 0.000 2.350 188 V HA 0.223 4.343 4.120 0.000 0.000 0.285 188 V C 0.030 176.117 176.094 -0.012 0.000 1.014 188 V CA -0.768 61.537 62.300 0.007 0.000 0.831 188 V CB 1.761 33.595 31.823 0.019 0.000 1.000 188 V HN 0.211 nan 8.190 nan 0.000 0.433 189 V N 4.983 124.880 119.914 -0.029 0.000 2.370 189 V HA 0.424 4.544 4.120 0.000 0.000 0.283 189 V C 0.119 176.182 176.094 -0.052 0.000 1.023 189 V CA -0.847 61.424 62.300 -0.049 0.000 0.857 189 V CB 1.623 33.401 31.823 -0.076 0.000 0.985 189 V HN 0.834 nan 8.190 nan 0.000 0.443 190 K N 5.380 125.744 120.400 -0.059 0.000 2.234 190 K HA 0.631 4.951 4.320 0.000 0.000 0.277 190 K C -1.113 175.409 176.600 -0.129 0.000 1.038 190 K CA -0.443 55.796 56.287 -0.080 0.000 0.888 190 K CB 0.761 33.220 32.500 -0.069 0.000 1.091 190 K HN 0.637 nan 8.250 nan 0.000 0.467 191 I N 4.740 125.192 120.570 -0.197 0.000 2.378 191 I HA 0.352 4.522 4.170 0.000 0.000 0.291 191 I C -0.242 175.595 176.117 -0.466 0.000 0.992 191 I CA -0.831 60.263 61.300 -0.344 0.000 1.154 191 I CB 1.826 39.566 38.000 -0.434 0.000 1.315 191 I HN 0.449 nan 8.210 nan 0.000 0.448 192 R N 5.856 126.142 120.500 -0.357 0.000 2.288 192 R HA 0.490 4.830 4.340 0.000 0.000 0.326 192 R C -1.418 174.750 176.300 -0.221 0.000 0.959 192 R CA -0.591 55.327 56.100 -0.303 0.000 0.834 192 R CB 1.011 31.232 30.300 -0.132 0.000 1.157 192 R HN 0.302 nan 8.270 nan 0.000 0.470 193 F N 3.124 123.037 119.950 -0.061 0.000 2.394 193 F HA 0.403 4.930 4.527 0.000 0.000 0.340 193 F C 0.109 175.796 175.800 -0.188 0.000 1.105 193 F CA -0.609 57.393 58.000 0.003 0.000 1.124 193 F CB 0.640 39.669 39.000 0.048 0.000 1.145 193 F HN 0.300 nan 8.300 nan 0.000 0.505 194 F N 0.457 120.371 119.950 -0.060 0.000 2.507 194 F HA 0.502 5.029 4.527 0.000 0.000 0.325 194 F C 0.671 176.211 175.800 -0.434 0.000 1.116 194 F CA -1.212 56.566 58.000 -0.369 0.000 0.930 194 F CB 1.936 40.578 39.000 -0.595 0.000 1.146 194 F HN 0.596 nan 8.300 nan 0.000 0.447 195 G N 1.457 110.084 108.800 -0.289 0.000 3.064 195 G HA2 0.395 4.355 3.960 0.000 0.000 0.286 195 G HA3 0.395 4.355 3.960 0.000 0.000 0.286 195 G C 0.608 175.174 174.900 -0.557 0.000 0.834 195 G CA 0.156 45.093 45.100 -0.271 0.000 1.856 195 G HN 0.887 nan 8.290 nan 0.000 0.559 196 A N 2.037 124.399 122.820 -0.763 0.000 1.898 196 A HA 0.392 4.712 4.320 0.000 0.000 0.214 196 A C 1.789 178.988 177.584 -0.641 0.000 1.183 196 A CA 1.389 52.769 52.037 -1.096 0.000 0.622 196 A CB -0.333 17.610 19.000 -1.762 0.000 0.824 196 A HN 0.709 nan 8.150 nan 0.000 0.444 197 G N -2.122 106.387 108.800 -0.484 0.000 2.543 197 G HA2 0.404 4.364 3.960 0.000 0.000 0.267 197 G HA3 0.404 4.364 3.960 0.000 0.000 0.267 197 G C 0.830 175.666 174.900 -0.107 0.000 1.406 197 G CA 0.167 45.110 45.100 -0.261 0.000 1.048 197 G HN 0.587 nan 8.290 nan 0.000 0.548 198 G N -1.186 107.575 108.800 -0.064 0.000 3.141 198 G HA2 0.455 4.415 3.960 0.000 0.000 0.218 198 G HA3 0.455 4.415 3.960 0.000 0.000 0.218 198 G C 0.630 175.535 174.900 0.008 0.000 1.170 198 G CA 0.633 45.724 45.100 -0.015 0.000 0.769 198 G HN 0.816 nan 8.290 nan 0.000 0.546 199 G N -0.353 108.459 108.800 0.019 0.000 2.491 199 G HA2 0.584 4.544 3.960 0.000 0.000 0.327 199 G HA3 0.584 4.544 3.960 0.000 0.000 0.327 199 G C -0.754 174.081 174.900 -0.109 0.000 1.189 199 G CA -0.851 44.224 45.100 -0.041 0.000 0.956 199 G HN 0.148 nan 8.290 nan 0.000 0.491 200 I N 0.585 121.048 120.570 -0.178 0.000 2.412 200 I HA 0.344 4.514 4.170 0.000 0.000 0.296 200 I C -0.594 175.323 176.117 -0.334 0.000 0.987 200 I CA -0.739 60.470 61.300 -0.151 0.000 1.180 200 I CB 1.678 39.638 38.000 -0.067 0.000 1.340 200 I HN 0.357 nan 8.210 nan 0.000 0.455 201 H N 4.660 123.758 119.070 0.047 0.000 2.667 201 H HA 0.497 5.053 4.556 0.000 0.000 0.353 201 H C -0.813 174.481 175.328 -0.057 0.000 1.072 201 H CA -0.813 55.262 56.048 0.044 0.000 1.214 201 H CB 2.237 32.021 29.762 0.036 0.000 1.600 201 H HN 0.648 nan 8.280 nan 0.000 0.527 202 A N 5.033 127.878 122.820 0.041 0.000 2.540 202 A HA 0.318 4.639 4.320 0.000 0.000 0.340 202 A C 0.051 177.633 177.584 -0.004 0.000 1.424 202 A CA -0.729 51.290 52.037 -0.031 0.000 0.940 202 A CB -0.121 18.853 19.000 -0.044 0.000 1.149 202 A HN 0.439 nan 8.150 nan 0.000 0.505 203 M N 2.862 122.393 119.600 -0.115 0.000 2.143 203 M HA 0.196 4.676 4.480 0.000 0.000 0.348 203 M C -0.296 176.060 176.300 0.093 0.000 1.375 203 M CA 0.079 55.329 55.300 -0.084 0.000 1.124 203 M CB -0.111 32.158 32.600 -0.551 0.000 1.669 203 M HN 0.714 nan 8.290 nan 0.000 0.469 204 H N 1.970 121.071 119.070 0.052 0.000 2.547 204 H HA 0.524 5.080 4.556 0.000 0.000 0.342 204 H C -0.867 174.475 175.328 0.025 0.000 1.048 204 H CA -0.884 55.167 56.048 0.005 0.000 1.204 204 H CB 1.124 30.878 29.762 -0.014 0.000 1.493 204 H HN 0.649 nan 8.280 nan 0.000 0.511 205 S N 4.890 120.267 115.700 -0.540 0.000 2.422 205 S HA 0.288 4.758 4.470 0.000 0.000 0.298 205 S C -0.207 174.040 174.600 -0.588 0.000 1.118 205 S CA -0.872 56.846 58.200 -0.802 0.000 1.083 205 S CB 0.106 62.741 63.200 -0.943 0.000 0.971 205 S HN 0.728 nan 8.310 nan 0.000 0.478 206 H N 1.441 120.217 119.070 -0.490 0.000 2.771 206 H HA 0.322 4.878 4.556 0.000 0.000 0.364 206 H C 1.622 176.757 175.328 -0.321 0.000 1.133 206 H CA 0.630 56.547 56.048 -0.218 0.000 1.423 206 H CB 0.745 30.614 29.762 0.178 0.000 1.425 206 H HN 1.107 nan 8.280 nan 0.000 0.606 207 G N 1.753 110.230 108.800 -0.538 0.000 2.212 207 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 207 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 207 G C -0.341 173.853 174.900 -1.176 0.000 0.978 207 G CA 0.662 44.894 45.100 -1.447 0.000 0.632 207 G HN 0.839 nan 8.290 nan 0.000 0.537 208 H N -0.349 118.469 119.070 -0.421 0.000 3.046 208 H HA 0.548 5.104 4.556 0.000 0.000 0.363 208 H C -1.234 173.984 175.328 -0.184 0.000 1.203 208 H CA -0.882 55.011 56.048 -0.259 0.000 1.169 208 H CB 1.260 30.896 29.762 -0.210 0.000 1.851 208 H HN 0.100 nan 8.280 nan 0.000 0.546 209 D N 1.682 122.082 120.400 -0.001 0.000 2.253 209 D HA 0.287 4.927 4.640 0.000 0.000 0.249 209 D C -0.086 176.283 176.300 0.115 0.000 1.049 209 D CA -0.225 53.798 54.000 0.038 0.000 0.929 209 D CB 1.359 42.146 40.800 -0.022 0.000 1.176 209 D HN 0.354 nan 8.370 nan 0.000 0.437 210 M N 1.423 121.105 119.600 0.137 0.000 2.268 210 M HA 0.242 4.723 4.480 0.000 0.000 0.344 210 M C -0.524 175.857 176.300 0.135 0.000 1.106 210 M CA -1.044 54.328 55.300 0.120 0.000 1.010 210 M CB 1.865 34.527 32.600 0.104 0.000 1.649 210 M HN 0.093 nan 8.290 nan 0.000 0.443 211 L N 4.803 126.046 121.223 0.033 0.000 2.261 211 L HA 0.369 4.709 4.340 0.000 0.000 0.289 211 L C -0.799 175.930 176.870 -0.236 0.000 1.059 211 L CA -0.262 54.427 54.840 -0.253 0.000 0.816 211 L CB 0.887 42.752 42.059 -0.324 0.000 1.191 211 L HN 0.456 nan 8.230 nan 0.000 0.431 212 V N 5.362 125.033 119.914 -0.406 0.000 2.405 212 V HA 0.186 4.306 4.120 0.000 0.000 0.264 212 V C 1.274 177.185 176.094 -0.304 0.000 1.048 212 V CA 0.597 62.662 62.300 -0.391 0.000 0.966 212 V CB 0.366 31.692 31.823 -0.829 0.000 1.015 212 V HN 0.986 nan 8.190 nan 0.000 0.477 213 T N 0.778 115.269 114.554 -0.106 0.000 3.000 213 T HA 0.213 4.563 4.350 0.000 0.000 0.248 213 T C 0.417 174.974 174.700 -0.238 0.000 1.034 213 T CA 0.211 62.234 62.100 -0.127 0.000 1.060 213 T CB 0.150 69.012 68.868 -0.010 0.000 0.983 213 T HN 0.627 nan 8.240 nan 0.000 0.482 214 H N 0.415 119.467 119.070 -0.030 0.000 2.806 214 H HA 0.759 5.315 4.556 0.000 0.000 0.367 214 H C -1.151 174.147 175.328 -0.051 0.000 1.136 214 H CA -1.027 55.003 56.048 -0.031 0.000 1.178 214 H CB 1.867 31.597 29.762 -0.054 0.000 1.718 214 H HN 0.076 nan 8.280 nan 0.000 0.540 215 K N 1.588 122.001 120.400 0.022 0.000 2.358 215 K HA 0.319 4.639 4.320 0.000 0.000 0.260 215 K C -0.758 175.754 176.600 -0.146 0.000 0.956 215 K CA -0.566 55.606 56.287 -0.190 0.000 0.834 215 K CB 0.550 32.994 32.500 -0.094 0.000 1.102 215 K HN 0.615 nan 8.250 nan 0.000 0.431 216 D N 3.959 124.208 120.400 -0.251 0.000 2.751 216 D HA -0.200 4.440 4.640 0.000 0.000 0.233 216 D C 0.718 177.001 176.300 -0.028 0.000 1.149 216 D CA 2.047 55.981 54.000 -0.111 0.000 0.682 216 D CB -1.285 39.510 40.800 -0.008 0.000 1.068 216 D HN 1.043 nan 8.370 nan 0.000 0.429 217 G N -1.669 107.101 108.800 -0.050 0.000 2.225 217 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 217 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 217 G C 0.287 175.260 174.900 0.122 0.000 0.988 217 G CA 0.377 45.471 45.100 -0.010 0.000 0.625 217 G HN 0.491 nan 8.290 nan 0.000 0.527 218 L N 2.548 123.853 121.223 0.137 0.000 2.309 218 L HA 0.486 4.826 4.340 0.000 0.000 0.282 218 L C -1.825 175.106 176.870 0.101 0.000 1.036 218 L CA -2.373 52.557 54.840 0.150 0.000 0.806 218 L CB 1.749 43.860 42.059 0.086 0.000 1.220 218 L HN -0.069 nan 8.230 nan 0.000 0.429 219 P HA 0.125 nan 4.420 nan 0.000 0.276 219 P C -0.750 176.444 177.300 -0.178 0.000 1.235 219 P CA -0.193 62.685 63.100 -0.369 0.000 0.772 219 P CB 0.728 32.251 31.700 -0.296 0.000 0.871 220 L N 3.403 124.514 121.223 -0.185 0.000 2.416 220 L HA 0.083 4.423 4.340 0.000 0.000 0.272 220 L C 1.595 178.430 176.870 -0.058 0.000 1.161 220 L CA -0.166 54.637 54.840 -0.062 0.000 0.845 220 L CB 0.076 42.132 42.059 -0.006 0.000 1.119 220 L HN 0.293 nan 8.230 nan 0.000 0.464 221 D N 0.436 120.825 120.400 -0.019 0.000 2.178 221 D HA -0.116 4.524 4.640 0.000 0.000 0.201 221 D C 0.903 177.201 176.300 -0.004 0.000 0.980 221 D CA 1.280 55.273 54.000 -0.012 0.000 0.842 221 D CB 0.316 41.117 40.800 0.002 0.000 0.948 221 D HN 0.365 nan 8.370 nan 0.000 0.472 222 S N 1.119 116.830 115.700 0.019 0.000 2.269 222 S HA 0.275 4.745 4.470 0.000 0.000 0.194 222 S C -2.554 172.096 174.600 0.083 0.000 1.547 222 S CA -1.446 56.778 58.200 0.040 0.000 1.186 222 S CB 0.625 63.854 63.200 0.048 0.000 1.069 222 S HN -0.102 nan 8.310 nan 0.000 0.473 223 P HA 0.254 nan 4.420 nan 0.000 0.272 223 P C -1.121 176.178 177.300 -0.001 0.000 1.230 223 P CA -0.131 62.939 63.100 -0.049 0.000 0.788 223 P CB 0.291 31.892 31.700 -0.165 0.000 0.949 224 Y N -1.886 118.329 120.300 -0.141 0.000 2.562 224 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 224 Y C -1.126 174.675 175.900 -0.164 0.000 1.045 224 Y CA -1.663 56.360 58.100 -0.128 0.000 1.028 224 Y CB 0.532 38.976 38.460 -0.026 0.000 1.297 224 Y HN 0.158 nan 8.280 nan 0.000 0.463 225 Y N 1.723 122.093 120.300 0.116 0.000 2.304 225 Y HA 0.690 5.240 4.550 0.000 0.000 0.327 225 Y C 0.316 176.289 175.900 0.123 0.000 1.209 225 Y CA 0.116 58.245 58.100 0.048 0.000 1.299 225 Y CB 1.524 40.009 38.460 0.043 0.000 1.249 225 Y HN 0.928 nan 8.280 nan 0.000 0.519 226 A N 1.359 124.320 122.820 0.234 0.000 2.549 226 A HA 0.470 4.790 4.320 0.000 0.000 0.297 226 A C -0.495 177.163 177.584 0.123 0.000 1.061 226 A CA -0.621 51.519 52.037 0.172 0.000 0.690 226 A CB 0.973 20.066 19.000 0.155 0.000 1.287 226 A HN 0.752 nan 8.150 nan 0.000 0.402 227 D N -0.318 120.137 120.400 0.092 0.000 2.389 227 D HA 0.197 4.837 4.640 0.000 0.000 0.206 227 D C 0.164 176.583 176.300 0.199 0.000 1.055 227 D CA 0.713 54.790 54.000 0.127 0.000 0.856 227 D CB 0.502 41.384 40.800 0.136 0.000 0.957 227 D HN 0.266 nan 8.370 nan 0.000 0.509 228 T N 0.217 114.811 114.554 0.066 0.000 2.937 228 T HA 0.493 4.844 4.350 0.000 0.000 0.297 228 T C -1.044 173.629 174.700 -0.045 0.000 0.991 228 T CA -0.670 61.433 62.100 0.004 0.000 0.990 228 T CB 2.281 71.065 68.868 -0.140 0.000 0.991 228 T HN -0.151 nan 8.240 nan 0.000 0.440 229 V N 4.242 124.095 119.914 -0.103 0.000 2.378 229 V HA 0.427 4.547 4.120 0.000 0.000 0.288 229 V C -0.273 175.651 176.094 -0.284 0.000 1.016 229 V CA -0.883 61.291 62.300 -0.211 0.000 0.840 229 V CB 1.462 33.150 31.823 -0.226 0.000 0.994 229 V HN 0.722 nan 8.190 nan 0.000 0.431 230 L N 7.225 128.293 121.223 -0.260 0.000 2.313 230 L HA 0.487 4.827 4.340 0.000 0.000 0.282 230 L C -0.264 176.496 176.870 -0.183 0.000 1.092 230 L CA 0.588 55.319 54.840 -0.182 0.000 0.831 230 L CB 1.147 43.135 42.059 -0.118 0.000 1.159 230 L HN 0.468 nan 8.230 nan 0.000 0.442 231 V N 4.909 124.786 119.914 -0.063 0.000 2.409 231 V HA 0.631 4.751 4.120 0.000 0.000 0.291 231 V C 0.037 176.198 176.094 0.112 0.000 1.020 231 V CA -0.325 62.022 62.300 0.078 0.000 0.848 231 V CB 1.379 33.235 31.823 0.055 0.000 0.990 231 V HN 0.913 nan 8.190 nan 0.000 0.430 232 S N 5.238 121.015 115.700 0.129 0.000 2.689 232 S HA 0.779 5.250 4.470 0.000 0.000 0.306 232 S C -3.065 171.576 174.600 0.068 0.000 1.104 232 S CA -2.100 56.154 58.200 0.090 0.000 0.973 232 S CB 2.080 65.329 63.200 0.082 0.000 1.121 232 S HN 0.442 nan 8.310 nan 0.000 0.523 233 P HA 0.262 nan 4.420 nan 0.000 0.261 233 P C 1.023 178.382 177.300 0.098 0.000 1.183 233 P CA 1.620 64.744 63.100 0.040 0.000 0.761 233 P CB 0.146 31.878 31.700 0.052 0.000 0.785 234 G N 2.224 111.076 108.800 0.087 0.000 2.284 234 G HA2 -0.221 3.739 3.960 0.000 0.000 0.230 234 G HA3 -0.221 3.739 3.960 0.000 0.000 0.230 234 G C 0.106 175.027 174.900 0.035 0.000 1.021 234 G CA -0.319 44.935 45.100 0.256 0.000 0.619 234 G HN 0.543 nan 8.290 nan 0.000 0.510 235 E N 0.484 120.671 120.200 -0.022 0.000 2.373 235 E HA 0.631 4.981 4.350 0.000 0.000 0.263 235 E C 0.190 176.648 176.600 -0.237 0.000 1.073 235 E CA -0.167 56.189 56.400 -0.073 0.000 0.894 235 E CB 0.598 30.326 29.700 0.045 0.000 1.008 235 E HN 0.301 nan 8.360 nan 0.000 0.420 236 R N 0.988 121.287 120.500 -0.335 0.000 2.744 236 R HA 0.438 4.778 4.340 0.000 0.000 0.279 236 R C -1.499 174.531 176.300 -0.451 0.000 0.977 236 R CA -0.606 55.245 56.100 -0.415 0.000 0.906 236 R CB 1.085 31.017 30.300 -0.613 0.000 1.197 236 R HN 0.437 nan 8.270 nan 0.000 0.463 237 Y N 0.179 120.434 120.300 -0.075 0.000 2.406 237 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 237 Y C -0.629 175.245 175.900 -0.043 0.000 0.975 237 Y CA -0.934 57.187 58.100 0.034 0.000 1.056 237 Y CB 2.155 40.725 38.460 0.183 0.000 1.210 237 Y HN 0.464 nan 8.280 nan 0.000 0.448 238 D N 2.578 123.021 120.400 0.072 0.000 2.168 238 D HA 0.546 5.186 4.640 0.000 0.000 0.246 238 D C -0.690 175.633 176.300 0.038 0.000 1.050 238 D CA -0.261 53.717 54.000 -0.036 0.000 0.857 238 D CB 1.822 42.567 40.800 -0.092 0.000 1.169 238 D HN 0.343 nan 8.370 nan 0.000 0.453 239 V N -0.958 118.923 119.914 -0.055 0.000 3.074 239 V HA 0.653 4.773 4.120 0.000 0.000 0.314 239 V C -0.937 175.133 176.094 -0.040 0.000 1.117 239 V CA -0.875 61.413 62.300 -0.021 0.000 1.014 239 V CB 2.264 34.111 31.823 0.041 0.000 1.057 239 V HN 0.307 nan 8.190 nan 0.000 0.438 240 I N 2.675 123.234 120.570 -0.019 0.000 2.433 240 I HA 0.540 4.710 4.170 0.000 0.000 0.292 240 I C -0.491 175.635 176.117 0.014 0.000 1.001 240 I CA -0.546 60.749 61.300 -0.008 0.000 1.119 240 I CB 1.633 39.636 38.000 0.005 0.000 1.289 240 I HN 0.616 nan 8.210 nan 0.000 0.438 241 I N 5.350 125.917 120.570 -0.005 0.000 2.378 241 I HA 0.219 4.389 4.170 0.000 0.000 0.291 241 I C 0.181 176.307 176.117 0.015 0.000 0.992 241 I CA -0.745 60.551 61.300 -0.007 0.000 1.154 241 I CB 1.635 39.568 38.000 -0.111 0.000 1.315 241 I HN 0.384 nan 8.210 nan 0.000 0.448 242 E N 5.752 125.998 120.200 0.076 0.000 2.152 242 E HA 0.251 4.601 4.350 0.000 0.000 0.285 242 E C -0.166 176.532 176.600 0.164 0.000 1.043 242 E CA -0.354 56.105 56.400 0.098 0.000 0.839 242 E CB 1.679 31.443 29.700 0.107 0.000 1.069 242 E HN 0.607 nan 8.360 nan 0.000 0.399 243 A N 4.064 126.965 122.820 0.134 0.000 3.056 243 A HA 0.071 4.391 4.320 0.000 0.000 0.274 243 A C 0.334 178.164 177.584 0.410 0.000 1.661 243 A CA -0.448 51.735 52.037 0.244 0.000 1.363 243 A CB -0.489 18.492 19.000 -0.033 0.000 1.139 243 A HN 0.424 nan 8.150 nan 0.000 0.598 244 D N -0.381 120.240 120.400 0.369 0.000 2.501 244 D HA 0.052 4.692 4.640 0.000 0.000 0.224 244 D C -0.152 176.205 176.300 0.095 0.000 1.202 244 D CA -0.189 53.934 54.000 0.205 0.000 0.829 244 D CB -0.025 40.841 40.800 0.110 0.000 1.023 244 D HN 0.251 nan 8.370 nan 0.000 0.499 245 N N 1.042 119.785 118.700 0.072 0.000 2.725 245 N HA 0.272 5.012 4.740 0.000 0.000 0.248 245 N C -3.008 172.162 175.510 -0.566 0.000 1.402 245 N CA -1.591 51.350 53.050 -0.181 0.000 0.766 245 N CB 1.245 39.552 38.487 -0.301 0.000 1.223 245 N HN -0.203 nan 8.380 nan 0.000 0.515 246 P HA 0.292 nan 4.420 nan 0.000 0.262 246 P C 0.257 177.259 177.300 -0.496 0.000 1.182 246 P CA 0.406 62.858 63.100 -1.079 0.000 0.761 246 P CB 0.842 32.306 31.700 -0.393 0.000 0.795 247 G N 2.476 111.035 108.800 -0.401 0.000 2.325 247 G HA2 0.303 4.263 3.960 0.000 0.000 0.295 247 G HA3 0.303 4.263 3.960 0.000 0.000 0.295 247 G C -1.630 173.153 174.900 -0.196 0.000 1.274 247 G CA -0.850 44.049 45.100 -0.334 0.000 0.857 247 G HN 0.344 nan 8.290 nan 0.000 0.499 248 R N -0.230 120.019 120.500 -0.419 0.000 2.288 248 R HA 0.533 4.874 4.340 0.000 0.000 0.326 248 R C -1.591 174.513 176.300 -0.327 0.000 0.959 248 R CA -0.361 55.604 56.100 -0.225 0.000 0.834 248 R CB 1.200 31.330 30.300 -0.282 0.000 1.157 248 R HN 0.226 nan 8.270 nan 0.000 0.470 249 F N 3.246 123.321 119.950 0.208 0.000 2.445 249 F HA 0.379 4.906 4.527 0.000 0.000 0.348 249 F C 0.573 176.462 175.800 0.149 0.000 1.125 249 F CA -0.960 57.160 58.000 0.200 0.000 0.983 249 F CB 1.097 40.287 39.000 0.317 0.000 1.198 249 F HN 0.376 nan 8.300 nan 0.000 0.436 250 I N 4.269 124.921 120.570 0.136 0.000 2.836 250 I HA 0.178 4.348 4.170 0.000 0.000 0.285 250 I C -1.087 175.135 176.117 0.174 0.000 1.174 250 I CA 0.172 61.489 61.300 0.029 0.000 1.405 250 I CB 0.658 38.507 38.000 -0.252 0.000 1.385 250 I HN 0.613 nan 8.210 nan 0.000 0.594 251 F N 6.810 126.844 119.950 0.140 0.000 2.730 251 F HA 0.405 4.932 4.527 0.000 0.000 0.335 251 F C -1.099 174.841 175.800 0.234 0.000 1.212 251 F CA -0.734 57.361 58.000 0.159 0.000 1.016 251 F CB 0.718 39.816 39.000 0.164 0.000 1.290 251 F HN 0.748 nan 8.300 nan 0.000 0.495 252 H N 1.553 120.920 119.070 0.494 0.000 3.003 252 H HA 0.288 4.844 4.556 0.000 0.000 0.327 252 H C -1.909 173.579 175.328 0.266 0.000 1.353 252 H CA -1.150 55.055 56.048 0.262 0.000 1.142 252 H CB 1.045 30.880 29.762 0.122 0.000 1.864 252 H HN 0.291 nan 8.280 nan 0.000 0.529 253 D N -0.007 120.575 120.400 0.303 0.000 2.401 253 D HA -0.017 4.623 4.640 0.000 0.000 0.254 253 D C 0.336 176.823 176.300 0.311 0.000 1.192 253 D CA 0.335 54.490 54.000 0.258 0.000 0.885 253 D CB 0.423 41.419 40.800 0.327 0.000 1.147 253 D HN 0.713 nan 8.370 nan 0.000 0.478 254 H N 3.435 122.557 119.070 0.086 0.000 2.539 254 H HA 0.111 4.668 4.556 0.000 0.000 0.269 254 H C -0.168 175.154 175.328 -0.011 0.000 0.980 254 H CA 0.063 56.161 56.048 0.083 0.000 1.152 254 H CB 0.444 30.185 29.762 -0.035 0.000 1.407 254 H HN 0.133 nan 8.280 nan 0.000 0.564 255 V N 3.008 122.927 119.914 0.008 0.000 2.450 255 V HA -0.082 4.038 4.120 0.000 0.000 0.281 255 V C 0.928 176.893 176.094 -0.215 0.000 1.019 255 V CA 0.070 62.228 62.300 -0.237 0.000 1.062 255 V CB 0.928 32.321 31.823 -0.716 0.000 0.979 255 V HN 0.315 nan 8.190 nan 0.000 0.477 256 D N 3.014 123.331 120.400 -0.139 0.000 2.123 256 D HA -0.173 4.467 4.640 0.000 0.000 0.196 256 D C 2.221 178.463 176.300 -0.097 0.000 0.992 256 D CA 2.006 55.952 54.000 -0.091 0.000 0.833 256 D CB -0.253 40.507 40.800 -0.067 0.000 0.954 256 D HN 0.791 nan 8.370 nan 0.000 0.455 257 T N -2.589 111.881 114.554 -0.139 0.000 3.035 257 T HA -0.097 4.253 4.350 0.000 0.000 0.268 257 T C 1.507 176.120 174.700 -0.144 0.000 1.109 257 T CA 0.850 62.907 62.100 -0.072 0.000 1.119 257 T CB -0.537 68.323 68.868 -0.013 0.000 0.900 257 T HN 0.416 nan 8.240 nan 0.000 0.503 258 H N 0.766 119.537 119.070 -0.500 0.000 2.535 258 H HA 0.211 4.767 4.556 0.000 0.000 0.273 258 H C 1.397 176.563 175.328 -0.270 0.000 0.983 258 H CA 0.524 56.031 56.048 -0.901 0.000 1.238 258 H CB 0.325 29.689 29.762 -0.663 0.000 1.412 258 H HN 0.400 nan 8.280 nan 0.000 0.562 259 V N 0.997 120.936 119.914 0.042 0.000 3.067 259 V HA 0.187 4.307 4.120 0.000 0.000 0.388 259 V C 0.403 176.602 176.094 0.175 0.000 1.330 259 V CA -0.156 62.208 62.300 0.107 0.000 1.501 259 V CB -0.997 30.870 31.823 0.073 0.000 1.382 259 V HN 0.221 nan 8.190 nan 0.000 0.532 260 T N -2.065 112.600 114.554 0.186 0.000 2.887 260 T HA 0.880 5.230 4.350 0.000 0.000 0.292 260 T C -0.502 174.282 174.700 0.141 0.000 1.087 260 T CA -0.259 61.942 62.100 0.169 0.000 1.009 260 T CB 2.268 71.229 68.868 0.156 0.000 1.203 260 T HN 1.234 nan 8.240 nan 0.000 0.518 261 A N 0.195 122.988 122.820 -0.046 0.000 2.499 261 A HA 0.759 5.079 4.320 0.000 0.000 0.280 261 A C 0.869 178.066 177.584 -0.646 0.000 1.135 261 A CA -0.200 51.605 52.037 -0.387 0.000 0.744 261 A CB 0.003 18.975 19.000 -0.047 0.000 1.213 261 A HN 2.416 nan 8.150 nan 0.000 0.434 262 G N 1.138 109.241 108.800 -1.163 0.000 2.323 262 G HA2 0.151 4.111 3.960 0.000 0.000 0.292 262 G HA3 0.151 4.111 3.960 0.000 0.000 0.292 262 G C 1.613 176.429 174.900 -0.140 0.000 1.040 262 G CA 1.413 46.210 45.100 -0.505 0.000 0.942 262 G HN 2.820 nan 8.290 nan 0.000 0.506 263 G N -1.217 107.528 108.800 -0.092 0.000 2.199 263 G HA2 -0.181 3.779 3.960 0.000 0.000 0.254 263 G HA3 -0.181 3.779 3.960 0.000 0.000 0.254 263 G C 0.430 175.343 174.900 0.022 0.000 0.982 263 G CA 1.348 46.448 45.100 0.000 0.000 0.632 263 G HN 1.848 nan 8.290 nan 0.000 0.529 264 K N -0.351 120.056 120.400 0.012 0.000 2.281 264 K HA 0.741 5.061 4.320 0.000 0.000 0.242 264 K C -0.902 175.756 176.600 0.096 0.000 0.971 264 K CA -0.984 55.336 56.287 0.054 0.000 0.834 264 K CB 2.184 34.710 32.500 0.043 0.000 1.181 264 K HN 0.335 nan 8.250 nan 0.000 0.435 265 H N 0.869 119.946 119.070 0.011 0.000 2.622 265 H HA 0.478 5.034 4.556 0.000 0.000 0.363 265 H C -2.400 172.942 175.328 0.023 0.000 1.151 265 H CA -1.414 54.641 56.048 0.012 0.000 1.184 265 H CB 1.662 31.416 29.762 -0.013 0.000 1.643 265 H HN 0.658 nan 8.280 nan 0.000 0.531 266 P HA 0.607 nan 4.420 nan 0.000 0.281 266 P C -0.601 176.600 177.300 -0.166 0.000 1.264 266 P CA -0.521 62.061 63.100 -0.862 0.000 0.824 266 P CB 1.950 33.157 31.700 -0.822 0.000 1.092 267 G N -2.302 106.459 108.800 -0.065 0.000 2.489 267 G HA2 0.601 4.561 3.960 0.000 0.000 0.305 267 G HA3 0.601 4.561 3.960 0.000 0.000 0.305 267 G C -0.541 174.478 174.900 0.198 0.000 1.311 267 G CA 0.538 45.738 45.100 0.167 0.000 0.813 267 G HN 0.906 nan 8.290 nan 0.000 0.480 268 G N -1.048 107.938 108.800 0.309 0.000 2.548 268 G HA2 0.162 4.122 3.960 0.000 0.000 0.208 268 G HA3 0.162 4.122 3.960 0.000 0.000 0.208 268 G C -3.085 172.019 174.900 0.340 0.000 1.308 268 G CA -0.019 45.296 45.100 0.358 0.000 0.924 268 G HN 0.951 nan 8.290 nan 0.000 0.540 269 P HA 0.530 nan 4.420 nan 0.000 0.247 269 P C -0.357 177.109 177.300 0.278 0.000 1.756 269 P CA 0.153 63.432 63.100 0.297 0.000 1.117 269 P CB -0.226 31.619 31.700 0.242 0.000 1.869 270 I N 1.194 121.940 120.570 0.293 0.000 2.533 270 I HA 0.479 4.649 4.170 0.000 0.000 0.290 270 I C 0.397 176.741 176.117 0.378 0.000 1.056 270 I CA -0.415 61.006 61.300 0.202 0.000 1.057 270 I CB 2.723 40.588 38.000 -0.226 0.000 1.240 270 I HN 0.096 nan 8.210 nan 0.000 0.423 271 T N 4.543 119.320 114.554 0.372 0.000 2.742 271 T HA 0.774 5.124 4.350 0.000 0.000 0.282 271 T C -1.558 173.414 174.700 0.453 0.000 1.025 271 T CA -0.435 62.004 62.100 0.566 0.000 1.020 271 T CB 1.941 71.172 68.868 0.606 0.000 1.317 271 T HN 0.233 nan 8.240 nan 0.000 0.538 272 V N 2.246 122.521 119.914 0.601 0.000 2.623 272 V HA 0.491 4.612 4.120 0.000 0.000 0.304 272 V C -0.323 176.048 176.094 0.463 0.000 1.054 272 V CA -0.826 61.764 62.300 0.484 0.000 0.882 272 V CB 1.680 33.814 31.823 0.518 0.000 1.002 272 V HN 0.792 nan 8.190 nan 0.000 0.424 273 I N 4.074 124.889 120.570 0.408 0.000 2.406 273 I HA 0.212 4.382 4.170 0.000 0.000 0.293 273 I C 0.426 176.737 176.117 0.322 0.000 1.101 273 I CA 0.352 61.843 61.300 0.318 0.000 1.334 273 I CB 0.231 38.404 38.000 0.289 0.000 1.421 273 I HN 0.643 nan 8.210 nan 0.000 0.513 274 E N 6.167 126.505 120.200 0.228 0.000 2.113 274 E HA 0.291 4.641 4.350 0.000 0.000 0.273 274 E C -1.248 175.436 176.600 0.141 0.000 0.924 274 E CA -0.711 55.804 56.400 0.192 0.000 0.764 274 E CB 1.264 31.057 29.700 0.155 0.000 1.104 274 E HN 0.340 nan 8.360 nan 0.000 0.406 275 Y N 1.748 122.085 120.300 0.063 0.000 2.319 275 Y HA 0.034 4.584 4.550 0.000 0.000 0.328 275 Y C 0.699 176.605 175.900 0.009 0.000 1.133 275 Y CA -0.367 57.767 58.100 0.056 0.000 1.265 275 Y CB 0.552 39.059 38.460 0.079 0.000 1.218 275 Y HN 0.417 nan 8.280 nan 0.000 0.508 276 D N 1.540 122.019 120.400 0.132 0.000 2.472 276 D HA 0.222 4.862 4.640 0.000 0.000 0.237 276 D C 1.184 177.533 176.300 0.081 0.000 1.141 276 D CA 1.668 55.709 54.000 0.068 0.000 0.875 276 D CB 0.761 41.587 40.800 0.044 0.000 1.192 276 D HN 0.851 nan 8.370 nan 0.000 0.450 277 G N 0.862 109.682 108.800 0.034 0.000 2.179 277 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 277 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 277 G C 0.290 175.190 174.900 -0.000 0.000 0.977 277 G CA 0.154 45.265 45.100 0.018 0.000 0.641 277 G HN 0.507 nan 8.290 nan 0.000 0.533 278 V N 2.524 122.436 119.914 -0.004 0.000 2.455 278 V HA 0.389 4.510 4.120 0.000 0.000 0.273 278 V C -0.996 175.048 176.094 -0.084 0.000 1.045 278 V CA -1.206 61.063 62.300 -0.050 0.000 0.976 278 V CB 0.919 32.703 31.823 -0.064 0.000 0.993 278 V HN 0.212 nan 8.190 nan 0.000 0.475 279 P HA 0.130 nan 4.420 nan 0.000 0.267 279 P C -0.716 176.487 177.300 -0.161 0.000 1.200 279 P CA -0.073 62.966 63.100 -0.102 0.000 0.772 279 P CB 0.415 32.063 31.700 -0.087 0.000 0.855 280 V N 3.083 122.904 119.914 -0.155 0.000 2.350 280 V HA 0.147 4.267 4.120 0.000 0.000 0.276 280 V C 0.070 176.008 176.094 -0.260 0.000 1.028 280 V CA -0.500 61.681 62.300 -0.198 0.000 0.860 280 V CB 0.877 32.649 31.823 -0.085 0.000 0.990 280 V HN 0.522 nan 8.190 nan 0.000 0.453 281 D N 3.039 123.154 120.400 -0.475 0.000 2.372 281 D HA 0.117 4.757 4.640 0.000 0.000 0.243 281 D C 0.807 176.768 176.300 -0.565 0.000 1.121 281 D CA -0.220 53.344 54.000 -0.728 0.000 0.898 281 D CB 0.842 40.636 40.800 -1.676 0.000 1.202 281 D HN 0.456 nan 8.370 nan 0.000 0.428 282 D N 0.968 121.121 120.400 -0.412 0.000 2.263 282 D HA -0.105 4.535 4.640 0.000 0.000 0.208 282 D C 1.346 177.613 176.300 -0.056 0.000 0.971 282 D CA 0.646 54.549 54.000 -0.162 0.000 0.867 282 D CB 0.051 40.821 40.800 -0.050 0.000 0.929 282 D HN 0.675 nan 8.370 nan 0.000 0.492 283 W N -0.301 121.048 121.300 0.083 0.000 3.290 283 W HA 0.092 4.752 4.660 0.000 0.000 0.287 283 W C 0.239 176.830 176.519 0.120 0.000 1.288 283 W CA -0.817 56.573 57.345 0.076 0.000 1.725 283 W CB -1.085 28.407 29.460 0.054 0.000 1.103 283 W HN -0.187 nan 8.180 nan 0.000 0.670 284 Y N 2.946 123.213 120.300 -0.055 0.000 2.721 284 Y HA 0.043 4.593 4.550 0.000 0.000 0.329 284 Y C 1.477 177.457 175.900 0.134 0.000 1.211 284 Y CA -0.216 57.916 58.100 0.054 0.000 1.512 284 Y CB 1.034 39.420 38.460 -0.123 0.000 1.249 284 Y HN -0.153 nan 8.280 nan 0.000 0.549 285 V N 8.085 127.844 119.914 -0.259 0.000 2.469 285 V HA -0.228 3.892 4.120 0.000 0.000 0.251 285 V C 0.882 176.752 176.094 -0.374 0.000 1.064 285 V CA 1.929 64.055 62.300 -0.290 0.000 1.066 285 V CB -0.341 31.345 31.823 -0.229 0.000 0.667 285 V HN 0.857 nan 8.190 nan 0.000 0.461 286 W N 0.848 121.503 121.300 -1.075 0.000 2.862 286 W HA 0.331 4.991 4.660 0.000 0.000 0.426 286 W C 1.879 178.181 176.519 -0.362 0.000 0.950 286 W CA -0.470 56.492 57.345 -0.637 0.000 2.150 286 W CB -0.277 28.923 29.460 -0.433 0.000 1.161 286 W HN 0.463 nan 8.180 nan 0.000 0.696 287 K N -0.563 119.804 120.400 -0.055 0.000 2.147 287 K HA -0.121 4.199 4.320 0.000 0.000 0.205 287 K C 0.145 176.789 176.600 0.074 0.000 1.049 287 K CA 1.568 57.946 56.287 0.152 0.000 0.936 287 K CB 0.029 32.602 32.500 0.121 0.000 0.722 287 K HN -0.164 nan 8.250 nan 0.000 0.446 288 D N 1.274 121.692 120.400 0.030 0.000 2.894 288 D HA 0.097 4.737 4.640 0.000 0.000 0.273 288 D C -0.874 175.408 176.300 -0.031 0.000 1.328 288 D CA -0.198 53.804 54.000 0.003 0.000 0.845 288 D CB 0.694 41.494 40.800 -0.000 0.000 1.072 288 D HN 0.063 nan 8.370 nan 0.000 0.484 289 K N 1.455 121.820 120.400 -0.058 0.000 2.339 289 K HA 0.040 4.360 4.320 0.000 0.000 0.286 289 K C -0.288 176.247 176.600 -0.109 0.000 1.050 289 K CA -0.391 55.797 56.287 -0.165 0.000 0.956 289 K CB 0.605 32.910 32.500 -0.326 0.000 0.990 289 K HN -0.234 nan 8.250 nan 0.000 0.475 290 D N 3.937 124.262 120.400 -0.123 0.000 2.383 290 D HA -0.031 4.609 4.640 0.000 0.000 0.245 290 D C -1.116 175.135 176.300 -0.081 0.000 1.263 290 D CA -0.113 53.838 54.000 -0.081 0.000 0.936 290 D CB -0.317 40.427 40.800 -0.093 0.000 1.053 290 D HN 0.387 nan 8.370 nan 0.000 0.507 291 Y N 3.072 123.273 120.300 -0.166 0.000 2.319 291 Y HA 0.286 4.836 4.550 0.000 0.000 0.328 291 Y C -0.427 175.396 175.900 -0.129 0.000 1.133 291 Y CA -0.739 57.257 58.100 -0.175 0.000 1.265 291 Y CB 0.895 39.284 38.460 -0.117 0.000 1.218 291 Y HN 0.218 nan 8.280 nan 0.000 0.508 292 D N 8.442 128.461 120.400 -0.636 0.000 2.441 292 D HA 0.306 4.946 4.640 0.000 0.000 0.231 292 D C -2.114 173.649 176.300 -0.895 0.000 1.073 292 D CA -2.611 51.042 54.000 -0.578 0.000 0.850 292 D CB 1.637 42.279 40.800 -0.263 0.000 1.062 292 D HN 0.359 nan 8.370 nan 0.000 0.524 293 P HA -0.040 nan 4.420 nan 0.000 0.230 293 P C 0.428 177.575 177.300 -0.254 0.000 1.158 293 P CA 0.480 63.219 63.100 -0.602 0.000 0.769 293 P CB 0.423 31.971 31.700 -0.252 0.000 0.807 294 N N -1.191 117.321 118.700 -0.314 0.000 2.238 294 N HA 0.070 4.810 4.740 0.000 0.000 0.222 294 N C 0.798 175.956 175.510 -0.586 0.000 1.133 294 N CA -0.482 52.312 53.050 -0.427 0.000 0.854 294 N CB -0.786 37.321 38.487 -0.633 0.000 1.041 294 N HN -0.159 nan 8.380 nan 0.000 0.510 295 F N 0.156 119.806 119.950 -0.501 0.000 2.269 295 F HA 0.031 4.559 4.527 0.000 0.000 0.301 295 F C 0.427 175.937 175.800 -0.484 0.000 1.082 295 F CA 1.290 58.985 58.000 -0.509 0.000 1.360 295 F CB 0.024 38.656 39.000 -0.613 0.000 1.041 295 F HN 0.023 nan 8.300 nan 0.000 0.512 296 F N -1.638 118.272 119.950 -0.067 0.000 2.684 296 F HA 0.220 4.747 4.527 0.000 0.000 0.298 296 F C -0.103 175.690 175.800 -0.012 0.000 1.120 296 F CA -0.564 57.393 58.000 -0.072 0.000 1.332 296 F CB -0.936 38.092 39.000 0.046 0.000 0.986 296 F HN -0.119 nan 8.300 nan 0.000 0.524 297 Y N -1.188 119.083 120.300 -0.048 0.000 4.604 297 Y HA -0.372 4.178 4.550 0.000 0.000 0.230 297 Y C 1.856 177.672 175.900 -0.140 0.000 1.066 297 Y CA 0.302 58.320 58.100 -0.138 0.000 1.990 297 Y CB -2.328 36.086 38.460 -0.077 0.000 1.619 297 Y HN 0.120 nan 8.280 nan 0.000 0.649 298 S N -0.566 115.171 115.700 0.061 0.000 2.402 298 S HA -0.156 4.314 4.470 0.000 0.000 0.229 298 S C 1.780 176.358 174.600 -0.037 0.000 1.021 298 S CA 1.338 59.555 58.200 0.028 0.000 0.974 298 S CB 0.035 63.280 63.200 0.074 0.000 0.800 298 S HN 0.478 nan 8.310 nan 0.000 0.484 299 E N 1.388 121.547 120.200 -0.068 0.000 2.051 299 E HA 0.040 4.390 4.350 0.000 0.000 0.189 299 E C 2.323 178.828 176.600 -0.158 0.000 0.979 299 E CA 0.675 57.023 56.400 -0.087 0.000 0.803 299 E CB -0.598 29.053 29.700 -0.082 0.000 0.761 299 E HN 0.355 nan 8.360 nan 0.000 0.451 300 S N 1.440 117.005 115.700 -0.225 0.000 2.383 300 S HA -0.100 4.370 4.470 0.000 0.000 0.229 300 S C 2.075 176.233 174.600 -0.737 0.000 1.030 300 S CA 0.728 58.585 58.200 -0.572 0.000 1.002 300 S CB -0.266 62.620 63.200 -0.523 0.000 0.829 300 S HN 0.185 nan 8.310 nan 0.000 0.467 301 L N 0.741 121.727 121.223 -0.395 0.000 2.450 301 L HA -0.039 4.301 4.340 0.000 0.000 0.224 301 L C 1.896 178.693 176.870 -0.122 0.000 1.149 301 L CA 0.989 55.664 54.840 -0.275 0.000 0.816 301 L CB -0.273 41.658 42.059 -0.213 0.000 0.932 301 L HN 0.222 nan 8.230 nan 0.000 0.449 302 K N -0.546 119.768 120.400 -0.143 0.000 2.374 302 K HA 0.069 4.389 4.320 0.000 0.000 0.196 302 K C 0.826 177.378 176.600 -0.080 0.000 1.023 302 K CA 0.115 56.354 56.287 -0.080 0.000 1.103 302 K CB 0.411 32.880 32.500 -0.053 0.000 0.848 302 K HN 0.355 nan 8.250 nan 0.000 0.528 303 Q N 0.472 120.209 119.800 -0.106 0.000 2.189 303 Q HA 0.179 4.519 4.340 0.000 0.000 0.221 303 Q C 0.100 176.195 176.000 0.158 0.000 0.848 303 Q CA -0.308 55.517 55.803 0.037 0.000 1.007 303 Q CB 1.296 30.113 28.738 0.133 0.000 1.116 303 Q HN 0.362 nan 8.270 nan 0.000 0.481 304 G N 0.518 109.284 108.800 -0.056 0.000 2.660 304 G HA2 -0.255 3.705 3.960 0.000 0.000 0.247 304 G HA3 -0.255 3.705 3.960 0.000 0.000 0.247 304 G C -1.340 173.427 174.900 -0.221 0.000 1.328 304 G CA -0.983 43.965 45.100 -0.254 0.000 0.884 304 G HN 0.176 nan 8.290 nan 0.000 0.531 305 Y N 1.046 121.391 120.300 0.076 0.000 2.328 305 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 305 Y C 1.150 177.087 175.900 0.062 0.000 1.008 305 Y CA 0.745 58.867 58.100 0.038 0.000 1.129 305 Y CB 1.424 39.865 38.460 -0.031 0.000 1.185 305 Y HN 1.767 nan 8.280 nan 0.000 0.476 306 G N 1.760 110.682 108.800 0.204 0.000 2.373 306 G HA2 0.136 4.096 3.960 0.000 0.000 0.250 306 G HA3 0.136 4.096 3.960 0.000 0.000 0.250 306 G C -1.825 172.727 174.900 -0.580 0.000 1.304 306 G CA -1.075 43.969 45.100 -0.093 0.000 0.948 306 G HN 0.514 nan 8.290 nan 0.000 0.474 307 M N 0.372 119.404 119.600 -0.947 0.000 2.294 307 M HA 0.790 5.270 4.480 0.000 0.000 0.335 307 M C -1.728 174.208 176.300 -0.607 0.000 1.079 307 M CA -0.754 54.092 55.300 -0.757 0.000 0.982 307 M CB 1.222 33.301 32.600 -0.869 0.000 1.651 307 M HN 0.359 nan 8.290 nan 0.000 0.437 308 F N 2.653 122.525 119.950 -0.130 0.000 2.460 308 F HA 0.376 4.903 4.527 0.000 0.000 0.341 308 F C -0.162 175.700 175.800 0.104 0.000 1.130 308 F CA -0.821 57.170 58.000 -0.015 0.000 0.962 308 F CB 1.251 40.232 39.000 -0.031 0.000 1.171 308 F HN 0.500 nan 8.300 nan 0.000 0.436 309 D N 0.514 121.077 120.400 0.272 0.000 2.383 309 D HA 0.206 4.846 4.640 0.000 0.000 0.248 309 D C -0.769 175.755 176.300 0.374 0.000 1.170 309 D CA 0.195 54.375 54.000 0.299 0.000 0.977 309 D CB 0.626 41.536 40.800 0.183 0.000 1.120 309 D HN 0.489 nan 8.370 nan 0.000 0.481 310 H N 0.065 119.231 119.070 0.160 0.000 3.018 310 H HA 0.212 4.768 4.556 0.000 0.000 0.334 310 H C -0.155 175.090 175.328 -0.139 0.000 0.983 310 H CA -0.557 55.440 56.048 -0.084 0.000 1.363 310 H CB 0.995 30.479 29.762 -0.464 0.000 1.668 310 H HN 0.114 nan 8.280 nan 0.000 0.513 311 D N 2.916 123.038 120.400 -0.462 0.000 2.149 311 D HA -0.115 4.525 4.640 0.000 0.000 0.198 311 D C 2.077 178.072 176.300 -0.507 0.000 0.990 311 D CA 1.576 55.354 54.000 -0.371 0.000 0.839 311 D CB -0.260 40.390 40.800 -0.250 0.000 0.948 311 D HN 0.856 nan 8.370 nan 0.000 0.460 312 G N -0.380 107.792 108.800 -1.046 0.000 2.470 312 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 312 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 312 G C 0.970 175.725 174.900 -0.241 0.000 1.121 312 G CA 0.175 44.875 45.100 -0.666 0.000 0.766 312 G HN 0.182 nan 8.290 nan 0.000 0.553 313 F N 0.722 120.525 119.950 -0.245 0.000 2.749 313 F HA 0.356 4.883 4.527 0.000 0.000 0.300 313 F C 1.197 176.932 175.800 -0.109 0.000 1.103 313 F CA -0.746 57.181 58.000 -0.122 0.000 1.342 313 F CB 0.048 39.003 39.000 -0.075 0.000 1.098 313 F HN -0.143 nan 8.300 nan 0.000 0.586 314 K N 1.122 121.547 120.400 0.042 0.000 2.350 314 K HA 0.347 4.667 4.320 0.000 0.000 0.279 314 K C 0.691 177.270 176.600 -0.036 0.000 1.027 314 K CA 0.065 56.357 56.287 0.008 0.000 0.969 314 K CB 0.907 33.408 32.500 0.000 0.000 0.954 314 K HN 0.206 nan 8.250 nan 0.000 0.474 315 G N 1.578 110.328 108.800 -0.084 0.000 2.531 315 G HA2 0.284 4.244 3.960 0.000 0.000 0.313 315 G HA3 0.284 4.244 3.960 0.000 0.000 0.313 315 G C -0.726 174.090 174.900 -0.141 0.000 1.238 315 G CA -0.516 44.505 45.100 -0.131 0.000 0.994 315 G HN 0.500 nan 8.290 nan 0.000 0.493 316 E N -0.467 119.654 120.200 -0.132 0.000 2.191 316 E HA 0.354 4.704 4.350 0.000 0.000 0.278 316 E C -0.766 175.768 176.600 -0.110 0.000 0.972 316 E CA -0.316 56.052 56.400 -0.054 0.000 0.804 316 E CB 1.858 31.546 29.700 -0.021 0.000 1.110 316 E HN 0.288 nan 8.360 nan 0.000 0.394 317 F N 0.000 119.947 119.950 -0.005 0.000 2.286 317 F HA 0.000 4.527 4.527 0.000 0.000 0.279 317 F CA 0.000 58.005 58.000 0.008 0.000 1.383 317 F CB 0.000 39.009 39.000 0.014 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574