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 3kiz_1_B DATA FIRST_RESID 23 DATA SEQUENCE IKSIDKGIYP RAFCKIIPDI LGGDPEYCNI XHADGAGTKS SLAYVYWKET DATA SEQUENCE GDISVWKGIA QDAVIXNIDD LICVGAVDNI LLSSTIGRNK NLIPGEVLAA DATA SEQUENCE IINGTEEVLQ XLRDNGIGIY STGGETADVG DLVRTIIVDS TVTCRXKRQD DATA SEQUENCE VISNENIKAG NVIVGFASYG QTSYETEYNG GXGSNGLTSA RHDVFNNVLA DATA SEQUENCE SKYPESFDPK VPENLVYSGE XNLTDPYLNV PLDAGKLVLS PTRTYAPLXK DATA SEQUENCE EIIHQYKGKL DGVVHCSGGG QTKVLHFTDA TTHIIKDNLF DVPPLFQLIQ DATA SEQUENCE GQSNTPWEEX YKVFNXGHRL EIYTDAAHAE GXIAIAKKFN IEAKIIGRVE DATA SEQUENCE APVAGKRLTI TGPQGTEYTY A 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.120 176.117 0.005 0.000 1.063 23 I CA 0.000 61.303 61.300 0.006 0.000 1.566 23 I CB 0.000 38.003 38.000 0.004 0.000 1.214 24 K N 0.899 121.300 120.400 0.002 0.000 2.032 24 K HA -0.164 4.157 4.320 0.001 0.000 0.209 24 K C 2.203 178.804 176.600 0.001 0.000 1.048 24 K CA 2.391 58.678 56.287 0.000 0.000 0.927 24 K CB -1.472 31.026 32.500 -0.003 0.000 0.712 24 K HN 1.002 nan 8.250 nan 0.000 0.441 25 S N 0.657 116.357 115.700 0.000 0.000 2.383 25 S HA -0.079 4.392 4.470 0.001 0.000 0.229 25 S C 2.087 176.694 174.600 0.012 0.000 1.030 25 S CA 1.448 59.648 58.200 0.000 0.000 1.002 25 S CB -0.399 62.800 63.200 -0.003 0.000 0.829 25 S HN 0.510 nan 8.310 nan 0.000 0.467 26 I N 2.168 122.747 120.570 0.016 0.000 2.202 26 I HA -0.171 4.000 4.170 0.001 0.000 0.242 26 I C 2.862 178.992 176.117 0.022 0.000 1.091 26 I CA 1.595 62.909 61.300 0.023 0.000 1.368 26 I CB -1.102 36.910 38.000 0.021 0.000 1.058 26 I HN 0.401 nan 8.210 nan 0.000 0.410 27 D N 1.252 121.660 120.400 0.014 0.000 2.117 27 D HA -0.195 4.446 4.640 0.001 0.000 0.197 27 D C 2.375 178.682 176.300 0.012 0.000 0.987 27 D CA 2.241 56.248 54.000 0.011 0.000 0.829 27 D CB -0.546 nan 40.800 nan 0.000 0.961 27 D HN 0.445 nan 8.370 nan 0.000 0.460 28 K N -0.578 119.828 120.400 0.010 0.000 2.211 28 K HA 0.523 4.844 4.320 0.001 0.000 0.201 28 K C 1.736 178.350 176.600 0.023 0.000 1.052 28 K CA 1.344 57.637 56.287 0.011 0.000 0.973 28 K CB -0.571 nan 32.500 nan 0.000 0.766 28 K HN 1.810 nan 8.250 nan 0.000 0.466 29 G N -0.425 108.392 108.800 0.028 0.000 2.712 29 G HA2 -0.095 3.865 3.960 0.001 0.000 0.686 29 G HA3 -0.095 3.865 3.960 0.001 0.000 0.686 29 G C 0.498 175.411 174.900 0.021 0.000 1.321 29 G CA -0.098 45.031 45.100 0.048 0.000 0.813 29 G HN 1.108 nan 8.290 nan 0.000 0.599 30 I N -2.565 118.018 120.570 0.022 0.000 3.968 30 I HA 0.480 4.651 4.170 0.001 0.000 0.328 30 I C 0.345 176.279 176.117 -0.305 0.000 1.290 30 I CA -0.081 61.147 61.300 -0.119 0.000 1.163 30 I CB 0.356 38.273 38.000 -0.139 0.000 1.024 30 I HN 0.320 nan 8.210 nan 0.000 0.413 31 Y N 2.826 123.146 120.300 0.033 0.000 2.662 31 Y HA 0.447 4.997 4.550 0.001 0.000 0.358 31 Y C -1.899 174.033 175.900 0.053 0.000 1.041 31 Y CA -2.082 56.041 58.100 0.038 0.000 1.184 31 Y CB 0.712 39.194 38.460 0.037 0.000 1.114 31 Y HN -0.037 nan 8.280 nan 0.000 0.650 32 P HA -0.081 nan 4.420 nan 0.000 0.226 32 P C 1.083 178.469 177.300 0.142 0.000 1.153 32 P CA 1.000 64.165 63.100 0.107 0.000 0.777 32 P CB 0.519 32.251 31.700 0.053 0.000 0.794 33 R N -0.472 120.130 120.500 0.171 0.000 2.317 33 R HA 0.308 4.648 4.340 0.001 0.000 0.208 33 R C 1.089 177.537 176.300 0.246 0.000 0.914 33 R CA -0.141 56.077 56.100 0.197 0.000 1.060 33 R CB -0.391 30.001 30.300 0.153 0.000 1.015 33 R HN 0.132 nan 8.270 nan 0.000 0.498 34 A N 0.115 123.073 122.820 0.230 0.000 2.287 34 A HA 0.227 4.547 4.320 0.001 0.000 0.273 34 A C 0.709 178.393 177.584 0.168 0.000 1.091 34 A CA -0.506 51.626 52.037 0.159 0.000 0.817 34 A CB 0.212 19.275 19.000 0.105 0.000 1.069 34 A HN 0.203 nan 8.150 nan 0.000 0.492 35 F N 0.408 120.266 119.950 -0.153 0.000 2.186 35 F HA -0.030 4.497 4.527 0.001 0.000 0.299 35 F C 0.863 176.670 175.800 0.011 0.000 1.090 35 F CA 0.864 58.682 58.000 -0.304 0.000 1.307 35 F CB 0.023 38.773 39.000 -0.416 0.000 1.019 35 F HN 0.435 nan 8.300 nan 0.000 0.489 36 C N 0.755 120.105 119.300 0.082 0.000 2.529 36 C HA 0.364 4.825 4.460 0.001 0.000 0.329 36 C C -0.091 174.956 174.990 0.096 0.000 1.194 36 C CA -1.531 57.513 59.018 0.044 0.000 1.779 36 C CB 1.267 28.973 27.740 -0.057 0.000 2.322 36 C HN 0.169 nan 8.230 nan 0.000 0.500 37 K N 2.078 122.554 120.400 0.127 0.000 2.412 37 K HA 0.470 4.791 4.320 0.001 0.000 0.281 37 K C -1.043 175.630 176.600 0.122 0.000 1.027 37 K CA 0.331 56.692 56.287 0.123 0.000 0.989 37 K CB 0.247 32.812 32.500 0.108 0.000 0.935 37 K HN 0.572 nan 8.250 nan 0.000 0.475 38 I N 6.558 127.212 120.570 0.141 0.000 2.509 38 I HA 0.385 4.555 4.170 0.001 0.000 0.293 38 I C -0.035 176.169 176.117 0.146 0.000 1.020 38 I CA -1.064 60.328 61.300 0.153 0.000 1.088 38 I CB 1.653 39.784 38.000 0.218 0.000 1.267 38 I HN 0.593 nan 8.210 nan 0.000 0.430 39 I N 2.888 123.529 120.570 0.118 0.000 3.108 39 I HA 0.736 4.906 4.170 0.001 0.000 0.312 39 I C -2.784 173.388 176.117 0.091 0.000 1.095 39 I CA -2.766 58.587 61.300 0.089 0.000 1.000 39 I CB 1.728 39.769 38.000 0.067 0.000 1.229 39 I HN 0.184 nan 8.210 nan 0.000 0.454 40 P HA 0.013 nan 4.420 nan 0.000 0.271 40 P C -0.965 176.381 177.300 0.077 0.000 1.244 40 P CA 0.072 63.214 63.100 0.070 0.000 0.793 40 P CB 0.287 32.014 31.700 0.045 0.000 0.984 41 D N 1.215 121.669 120.400 0.089 0.000 2.600 41 D HA 0.008 4.649 4.640 0.001 0.000 0.226 41 D C 1.048 177.377 176.300 0.048 0.000 1.119 41 D CA 0.152 54.203 54.000 0.085 0.000 1.051 41 D CB -0.819 40.054 40.800 0.122 0.000 1.106 41 D HN 0.040 nan 8.370 nan 0.000 0.491 42 I N 1.783 122.377 120.570 0.040 0.000 2.286 42 I HA -0.248 3.922 4.170 0.001 0.000 0.248 42 I C 2.130 178.255 176.117 0.013 0.000 1.115 42 I CA 0.818 62.133 61.300 0.025 0.000 1.392 42 I CB -0.589 37.426 38.000 0.025 0.000 1.065 42 I HN 0.448 nan 8.210 nan 0.000 0.418 43 L N 0.041 121.272 121.223 0.013 0.000 2.093 43 L HA -0.103 4.237 4.340 0.001 0.000 0.208 43 L C 2.225 179.081 176.870 -0.023 0.000 1.085 43 L CA 1.595 56.433 54.840 -0.003 0.000 0.755 43 L CB -0.698 41.361 42.059 -0.000 0.000 0.904 43 L HN 0.325 nan 8.230 nan 0.000 0.435 44 G N -2.659 106.121 108.800 -0.034 0.000 3.079 44 G HA2 0.310 4.271 3.960 0.001 0.000 0.233 44 G HA3 0.310 4.271 3.960 0.001 0.000 0.233 44 G C 1.123 175.994 174.900 -0.048 0.000 1.062 44 G CA 0.453 45.511 45.100 -0.070 0.000 0.809 44 G HN 0.408 nan 8.290 nan 0.000 0.535 45 G N 0.380 109.173 108.800 -0.012 0.000 2.153 45 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 45 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 45 G C -0.083 174.831 174.900 0.024 0.000 0.994 45 G CA 0.415 45.519 45.100 0.006 0.000 0.698 45 G HN 0.557 nan 8.290 nan 0.000 0.521 46 D N 0.073 120.498 120.400 0.043 0.000 2.329 46 D HA 0.460 5.101 4.640 0.001 0.000 0.232 46 D C -0.769 175.619 176.300 0.147 0.000 1.088 46 D CA -2.151 51.907 54.000 0.098 0.000 0.835 46 D CB 1.566 42.437 40.800 0.118 0.000 1.078 46 D HN 0.048 nan 8.370 nan 0.000 0.495 47 P HA -0.066 nan 4.420 nan 0.000 0.221 47 P C 0.570 177.926 177.300 0.093 0.000 1.145 47 P CA 0.889 64.040 63.100 0.085 0.000 0.795 47 P CB 0.394 32.127 31.700 0.054 0.000 0.775 48 E N -2.571 117.704 120.200 0.126 0.000 2.489 48 E HA -0.000 4.350 4.350 0.001 0.000 0.193 48 E C -0.029 176.534 176.600 -0.062 0.000 1.057 48 E CA 0.109 56.532 56.400 0.039 0.000 0.866 48 E CB 0.009 29.715 29.700 0.010 0.000 0.916 48 E HN 0.337 nan 8.360 nan 0.000 0.500 49 Y N -0.277 120.045 120.300 0.038 0.000 2.568 49 Y HA 0.326 4.876 4.550 0.001 0.000 0.327 49 Y C 0.427 176.361 175.900 0.057 0.000 1.163 49 Y CA -1.221 56.904 58.100 0.040 0.000 1.219 49 Y CB 1.205 39.681 38.460 0.026 0.000 1.308 49 Y HN 0.007 nan 8.280 nan 0.000 0.503 50 C N -0.888 118.544 119.300 0.220 0.000 3.291 50 C HA 0.731 5.192 4.460 0.001 0.000 0.316 50 C C -1.264 173.813 174.990 0.144 0.000 1.391 50 C CA -1.226 57.891 59.018 0.165 0.000 1.394 50 C CB 1.274 29.117 27.740 0.172 0.000 1.744 50 C HN 0.926 nan 8.230 nan 0.000 0.461 51 N N -0.192 118.576 118.700 0.113 0.000 2.292 51 N HA 0.846 5.587 4.740 0.001 0.000 0.303 51 N C -1.192 174.368 175.510 0.083 0.000 1.140 51 N CA -0.627 52.477 53.050 0.090 0.000 0.788 51 N CB 1.970 40.501 38.487 0.074 0.000 1.361 51 N HN 0.671 nan 8.380 nan 0.000 0.489 55 A N 3.256 125.928 122.820 -0.246 0.000 2.414 55 A HA 0.669 4.989 4.320 0.001 0.000 0.306 55 A C -1.266 176.234 177.584 -0.141 0.000 1.054 55 A CA -0.283 51.684 52.037 -0.117 0.000 0.724 55 A CB 1.798 20.745 19.000 -0.089 0.000 1.267 55 A HN 0.654 nan 8.150 nan 0.000 0.418 56 D N -0.492 119.895 120.400 -0.022 0.000 2.946 56 D HA 0.729 5.369 4.640 0.001 0.000 0.337 56 D C -0.241 176.078 176.300 0.032 0.000 1.332 56 D CA 0.756 54.761 54.000 0.008 0.000 0.935 56 D CB 1.932 42.773 40.800 0.068 0.000 1.440 56 D HN 1.145 nan 8.370 nan 0.000 0.540 57 G N -1.484 107.345 108.800 0.048 0.000 2.548 57 G HA2 0.517 4.477 3.960 0.001 0.000 0.301 57 G HA3 0.517 4.477 3.960 0.001 0.000 0.301 57 G C -0.146 174.792 174.900 0.062 0.000 1.349 57 G CA 0.269 45.399 45.100 0.050 0.000 0.792 57 G HN 0.464 nan 8.290 nan 0.000 0.481 58 A N -1.239 121.619 122.820 0.064 0.000 2.066 58 A HA 0.506 4.826 4.320 0.001 0.000 0.218 58 A C 1.966 179.592 177.584 0.069 0.000 1.157 58 A CA 2.019 54.097 52.037 0.070 0.000 0.670 58 A CB -1.056 17.989 19.000 0.076 0.000 0.804 58 A HN 2.809 nan 8.150 nan 0.000 0.453 59 G N -1.250 107.588 108.800 0.063 0.000 2.645 59 G HA2 -0.276 3.685 3.960 0.001 0.000 0.246 59 G HA3 -0.276 3.685 3.960 0.001 0.000 0.246 59 G C 0.865 175.808 174.900 0.071 0.000 1.322 59 G CA 0.899 46.035 45.100 0.061 0.000 0.898 59 G HN 1.365 nan 8.290 nan 0.000 0.573 60 T N -1.320 113.278 114.554 0.074 0.000 3.163 60 T HA 0.083 4.434 4.350 0.001 0.000 0.260 60 T C 1.943 176.694 174.700 0.085 0.000 1.156 60 T CA 1.768 63.919 62.100 0.085 0.000 1.072 60 T CB -0.052 68.872 68.868 0.094 0.000 0.937 60 T HN 0.786 nan 8.240 nan 0.000 0.528 61 K N 1.686 122.131 120.400 0.075 0.000 2.173 61 K HA -0.188 4.132 4.320 0.001 0.000 0.207 61 K C 2.497 179.124 176.600 0.045 0.000 1.046 61 K CA 1.736 58.055 56.287 0.053 0.000 0.929 61 K CB -0.371 32.155 32.500 0.044 0.000 0.720 61 K HN 0.641 nan 8.250 nan 0.000 0.453 62 S N -0.564 115.189 115.700 0.089 0.000 2.423 62 S HA -0.138 4.333 4.470 0.001 0.000 0.231 62 S C 2.010 176.729 174.600 0.198 0.000 1.014 62 S CA 1.475 59.767 58.200 0.153 0.000 0.965 62 S CB -0.181 63.152 63.200 0.222 0.000 0.785 62 S HN 0.316 nan 8.310 nan 0.000 0.495 63 S N 1.248 117.044 115.700 0.161 0.000 2.368 63 S HA -0.012 4.458 4.470 0.001 0.000 0.224 63 S C 1.773 176.485 174.600 0.186 0.000 1.029 63 S CA 0.999 59.317 58.200 0.197 0.000 0.988 63 S CB -0.605 62.696 63.200 0.169 0.000 0.838 63 S HN 0.466 nan 8.310 nan 0.000 0.462 64 L N 1.954 123.229 121.223 0.085 0.000 2.056 64 L HA 0.186 4.526 4.340 0.001 0.000 0.207 64 L C 2.534 179.369 176.870 -0.059 0.000 1.078 64 L CA 2.027 56.867 54.840 -0.000 0.000 0.749 64 L CB -1.315 40.725 42.059 -0.031 0.000 0.901 64 L HN 0.332 nan 8.230 nan 0.000 0.433 65 A N -1.262 121.477 122.820 -0.135 0.000 1.908 65 A HA -0.309 4.011 4.320 0.001 0.000 0.218 65 A C 2.313 179.735 177.584 -0.271 0.000 1.181 65 A CA 1.932 53.727 52.037 -0.403 0.000 0.627 65 A CB -1.264 17.254 19.000 -0.804 0.000 0.818 65 A HN 0.648 nan 8.150 nan 0.000 0.445 66 Y N 1.190 121.476 120.300 -0.024 0.000 2.097 66 Y HA -0.262 4.288 4.550 0.001 0.000 0.282 66 Y C 2.512 178.505 175.900 0.155 0.000 1.152 66 Y CA 2.799 61.115 58.100 0.359 0.000 1.136 66 Y CB -0.411 38.276 38.460 0.379 0.000 0.975 66 Y HN 0.214 nan 8.280 nan 0.000 0.498 67 V N -1.633 118.258 119.914 -0.037 0.000 2.515 67 V HA -0.244 3.877 4.120 0.001 0.000 0.250 67 V C 2.071 177.923 176.094 -0.403 0.000 1.058 67 V CA 1.933 63.944 62.300 -0.483 0.000 1.064 67 V CB -1.719 29.866 31.823 -0.398 0.000 0.675 67 V HN 0.546 nan 8.190 nan 0.000 0.461 68 Y N 0.509 120.631 120.300 -0.296 0.000 2.145 68 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 68 Y C 2.376 178.177 175.900 -0.164 0.000 1.145 68 Y CA 2.171 60.124 58.100 -0.245 0.000 1.148 68 Y CB -0.503 37.812 38.460 -0.241 0.000 0.981 68 Y HN 0.435 nan 8.280 nan 0.000 0.507 69 W N 1.829 123.033 121.300 -0.160 0.000 2.335 69 W HA -0.212 4.449 4.660 0.001 0.000 0.311 69 W C 1.974 178.375 176.519 -0.197 0.000 1.213 69 W CA 2.176 59.453 57.345 -0.114 0.000 1.274 69 W CB -0.312 29.189 29.460 0.068 0.000 1.148 69 W HN -0.165 nan 8.180 nan 0.000 0.498 70 K N 0.368 120.395 120.400 -0.622 0.000 2.063 70 K HA -0.170 4.151 4.320 0.001 0.000 0.208 70 K C 1.772 178.082 176.600 -0.484 0.000 1.048 70 K CA 1.740 57.555 56.287 -0.786 0.000 0.928 70 K CB -0.722 31.335 32.500 -0.738 0.000 0.713 70 K HN 0.292 nan 8.250 nan 0.000 0.442 71 E N -0.137 119.814 120.200 -0.414 0.000 2.152 71 E HA -0.079 4.272 4.350 0.001 0.000 0.192 71 E C 1.830 178.225 176.600 -0.343 0.000 0.983 71 E CA 1.587 57.803 56.400 -0.307 0.000 0.818 71 E CB 0.117 29.623 29.700 -0.323 0.000 0.758 71 E HN 0.537 nan 8.360 nan 0.000 0.467 72 T N -4.618 109.679 114.554 -0.429 0.000 2.955 72 T HA 0.306 4.657 4.350 0.001 0.000 0.251 72 T C 1.516 176.092 174.700 -0.207 0.000 1.002 72 T CA 0.752 62.649 62.100 -0.339 0.000 0.970 72 T CB 0.769 69.352 68.868 -0.474 0.000 1.091 72 T HN 0.176 nan 8.240 nan 0.000 0.495 73 G N 1.875 110.525 108.800 -0.251 0.000 2.155 73 G HA2 -0.240 3.721 3.960 0.001 0.000 0.257 73 G HA3 -0.240 3.721 3.960 0.001 0.000 0.257 73 G C -0.167 174.816 174.900 0.139 0.000 0.983 73 G CA 0.205 45.224 45.100 -0.135 0.000 0.676 73 G HN 0.726 nan 8.290 nan 0.000 0.528 74 D N 0.138 120.650 120.400 0.185 0.000 2.383 74 D HA 0.299 4.940 4.640 0.001 0.000 0.245 74 D C 1.523 178.044 176.300 0.368 0.000 1.263 74 D CA -0.469 53.689 54.000 0.264 0.000 0.936 74 D CB -0.050 40.927 40.800 0.296 0.000 1.053 74 D HN 0.233 nan 8.370 nan 0.000 0.507 75 I N 2.626 123.409 120.570 0.356 0.000 2.830 75 I HA -0.229 3.942 4.170 0.001 0.000 0.263 75 I C 1.981 178.217 176.117 0.197 0.000 1.230 75 I CA 0.656 62.168 61.300 0.354 0.000 1.480 75 I CB 0.127 38.300 38.000 0.289 0.000 1.095 75 I HN 0.383 nan 8.210 nan 0.000 0.455 76 S N 0.210 115.977 115.700 0.112 0.000 2.440 76 S HA -0.171 4.300 4.470 0.001 0.000 0.238 76 S C 2.040 176.608 174.600 -0.052 0.000 1.010 76 S CA 1.189 59.414 58.200 0.041 0.000 0.972 76 S CB -1.285 61.932 63.200 0.028 0.000 0.774 76 S HN 0.472 nan 8.310 nan 0.000 0.501 77 V N -2.210 117.598 119.914 -0.177 0.000 2.594 77 V HA -0.052 4.068 4.120 0.001 0.000 0.253 77 V C 2.066 177.915 176.094 -0.408 0.000 1.069 77 V CA 1.287 63.356 62.300 -0.385 0.000 1.082 77 V CB -1.575 29.910 31.823 -0.564 0.000 0.680 77 V HN 0.654 nan 8.190 nan 0.000 0.469 78 W N 0.540 121.806 121.300 -0.058 0.000 2.453 78 W HA 0.133 4.793 4.660 0.001 0.000 0.289 78 W C 2.639 179.124 176.519 -0.057 0.000 1.215 78 W CA 0.751 58.045 57.345 -0.085 0.000 1.297 78 W CB -0.105 29.261 29.460 -0.158 0.000 1.113 78 W HN 0.068 nan 8.180 nan 0.000 0.551 79 K N 0.119 120.604 120.400 0.142 0.000 2.147 79 K HA -0.091 4.230 4.320 0.001 0.000 0.205 79 K C 2.283 178.904 176.600 0.034 0.000 1.049 79 K CA 1.323 57.655 56.287 0.076 0.000 0.936 79 K CB -0.789 31.741 32.500 0.050 0.000 0.722 79 K HN 0.288 nan 8.250 nan 0.000 0.446 80 G N 2.120 110.914 108.800 -0.010 0.000 2.421 80 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 80 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 80 G C 1.477 176.369 174.900 -0.014 0.000 1.171 80 G CA 0.401 45.477 45.100 -0.039 0.000 0.775 80 G HN 0.055 nan 8.290 nan 0.000 0.543 81 I N 2.072 122.642 120.570 0.000 0.000 2.208 81 I HA -0.176 3.995 4.170 0.001 0.000 0.245 81 I C 3.286 179.449 176.117 0.077 0.000 1.097 81 I CA 1.185 62.518 61.300 0.054 0.000 1.363 81 I CB -1.354 36.730 38.000 0.142 0.000 1.051 81 I HN 0.267 nan 8.210 nan 0.000 0.413 82 A N 0.156 123.028 122.820 0.086 0.000 1.892 82 A HA -0.303 4.017 4.320 0.001 0.000 0.218 82 A C 2.372 179.980 177.584 0.040 0.000 1.188 82 A CA 2.171 54.246 52.037 0.062 0.000 0.631 82 A CB -0.832 18.203 19.000 0.058 0.000 0.822 82 A HN 0.565 nan 8.150 nan 0.000 0.447 83 Q N -0.560 119.257 119.800 0.029 0.000 2.050 83 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 83 Q C 1.414 177.429 176.000 0.024 0.000 0.980 83 Q CA 1.732 57.545 55.803 0.016 0.000 0.840 83 Q CB -0.213 28.527 28.738 0.004 0.000 0.898 83 Q HN 0.640 nan 8.270 nan 0.000 0.424 84 D N 0.298 120.717 120.400 0.031 0.000 2.116 84 D HA -0.200 4.440 4.640 0.001 0.000 0.193 84 D C 1.700 178.037 176.300 0.061 0.000 0.998 84 D CA 1.564 55.593 54.000 0.048 0.000 0.836 84 D CB -0.201 40.628 40.800 0.049 0.000 0.951 84 D HN 0.439 nan 8.370 nan 0.000 0.449 85 A N 0.563 123.417 122.820 0.057 0.000 1.969 85 A HA -0.071 4.249 4.320 0.001 0.000 0.218 85 A C 2.541 180.158 177.584 0.055 0.000 1.169 85 A CA 0.899 52.971 52.037 0.059 0.000 0.635 85 A CB -0.402 18.631 19.000 0.053 0.000 0.810 85 A HN 0.144 nan 8.150 nan 0.000 0.445 86 V N 0.515 120.455 119.914 0.042 0.000 2.302 86 V HA -0.060 4.061 4.120 0.001 0.000 0.243 86 V C 1.457 177.572 176.094 0.034 0.000 1.036 86 V CA 0.659 62.977 62.300 0.031 0.000 1.020 86 V CB -0.578 31.250 31.823 0.009 0.000 0.657 86 V HN 0.372 nan 8.190 nan 0.000 0.453 90 I N 2.632 123.234 120.570 0.053 0.000 2.264 90 I HA -0.114 4.056 4.170 0.001 0.000 0.248 90 I C 1.034 177.103 176.117 -0.081 0.000 1.111 90 I CA 1.589 62.877 61.300 -0.021 0.000 1.382 90 I CB -1.138 36.831 38.000 -0.052 0.000 1.060 90 I HN 0.210 nan 8.210 nan 0.000 0.418 91 D N 0.380 120.704 120.400 -0.126 0.000 2.347 91 D HA -0.107 4.533 4.640 0.001 0.000 0.215 91 D C 1.698 177.834 176.300 -0.273 0.000 0.976 91 D CA 0.535 54.348 54.000 -0.311 0.000 0.884 91 D CB -0.038 40.431 40.800 -0.551 0.000 0.915 91 D HN 0.264 nan 8.370 nan 0.000 0.526 92 D N -0.377 120.036 120.400 0.023 0.000 2.103 92 D HA -0.058 4.582 4.640 0.001 0.000 0.199 92 D C 1.991 178.276 176.300 -0.025 0.000 0.978 92 D CA 0.347 54.466 54.000 0.198 0.000 0.829 92 D CB -0.117 40.836 40.800 0.255 0.000 0.981 92 D HN 0.099 nan 8.370 nan 0.000 0.464 93 L N 1.400 122.551 121.223 -0.120 0.000 2.042 93 L HA -0.136 4.204 4.340 0.001 0.000 0.210 93 L C 2.417 179.212 176.870 -0.126 0.000 1.076 93 L CA 1.122 55.883 54.840 -0.131 0.000 0.749 93 L CB -0.785 41.214 42.059 -0.100 0.000 0.893 93 L HN 0.191 nan 8.230 nan 0.000 0.432 94 I N -4.202 116.280 120.570 -0.146 0.000 2.454 94 I HA -0.278 3.892 4.170 0.001 0.000 0.254 94 I C 2.257 178.258 176.117 -0.193 0.000 1.156 94 I CA 1.134 62.335 61.300 -0.165 0.000 1.433 94 I CB -1.121 36.772 38.000 -0.179 0.000 1.082 94 I HN 0.149 nan 8.210 nan 0.000 0.432 95 C N 1.337 120.492 119.300 -0.242 0.000 2.419 95 C HA -0.039 4.422 4.460 0.001 0.000 0.281 95 C C 2.585 177.456 174.990 -0.198 0.000 1.336 95 C CA 0.954 59.783 59.018 -0.315 0.000 1.770 95 C CB -1.060 26.282 27.740 -0.664 0.000 1.929 95 C HN 0.704 nan 8.230 nan 0.000 0.509 96 V N -1.360 118.474 119.914 -0.134 0.000 3.596 96 V HA 0.548 4.668 4.120 0.001 0.000 0.289 96 V C 1.240 177.249 176.094 -0.142 0.000 1.336 96 V CA 0.918 63.142 62.300 -0.126 0.000 1.137 96 V CB -0.795 30.966 31.823 -0.103 0.000 0.966 96 V HN 0.576 nan 8.190 nan 0.000 0.428 97 G N -0.100 108.618 108.800 -0.136 0.000 2.159 97 G HA2 -0.056 3.905 3.960 0.001 0.000 0.227 97 G HA3 -0.056 3.905 3.960 0.001 0.000 0.227 97 G C 0.320 175.152 174.900 -0.113 0.000 0.986 97 G CA 0.039 45.062 45.100 -0.127 0.000 0.651 97 G HN 1.733 nan 8.290 nan 0.000 0.523 98 A N 0.453 123.211 122.820 -0.104 0.000 2.343 98 A HA 0.719 5.040 4.320 0.001 0.000 0.305 98 A C 1.267 178.800 177.584 -0.084 0.000 1.308 98 A CA 0.547 52.536 52.037 -0.079 0.000 0.949 98 A CB 0.504 19.465 19.000 -0.065 0.000 1.148 98 A HN 1.664 nan 8.150 nan 0.000 0.545 99 V N -1.143 118.724 119.914 -0.078 0.000 3.382 99 V HA 0.381 4.501 4.120 0.001 0.000 0.296 99 V C -0.225 175.833 176.094 -0.061 0.000 1.529 99 V CA 0.217 62.465 62.300 -0.086 0.000 1.048 99 V CB -0.071 31.687 31.823 -0.110 0.000 0.878 99 V HN 0.616 nan 8.190 nan 0.000 0.442 100 D N 0.510 120.892 120.400 -0.030 0.000 2.599 100 D HA 0.356 4.997 4.640 0.001 0.000 0.252 100 D C -0.481 175.844 176.300 0.042 0.000 1.232 100 D CA -0.137 53.868 54.000 0.008 0.000 0.819 100 D CB 1.877 42.684 40.800 0.011 0.000 1.401 100 D HN 0.179 nan 8.370 nan 0.000 0.429 101 N N -0.069 118.682 118.700 0.086 0.000 2.758 101 N HA -0.193 4.547 4.740 0.001 0.000 0.248 101 N C -0.834 174.726 175.510 0.084 0.000 1.076 101 N CA 0.644 53.750 53.050 0.093 0.000 0.696 101 N CB -1.363 37.167 38.487 0.072 0.000 0.979 101 N HN 0.335 nan 8.380 nan 0.000 0.550 102 I N 0.584 121.212 120.570 0.097 0.000 2.378 102 I HA 0.371 4.541 4.170 0.001 0.000 0.291 102 I C 0.112 176.296 176.117 0.110 0.000 0.992 102 I CA -0.672 60.670 61.300 0.071 0.000 1.154 102 I CB 1.273 39.285 38.000 0.021 0.000 1.315 102 I HN -0.009 nan 8.210 nan 0.000 0.448 103 L N 6.810 128.088 121.223 0.091 0.000 2.317 103 L HA 0.619 4.959 4.340 0.001 0.000 0.281 103 L C -0.715 176.194 176.870 0.066 0.000 1.024 103 L CA -0.724 54.172 54.840 0.095 0.000 0.810 103 L CB 2.169 44.272 42.059 0.074 0.000 1.240 103 L HN 0.489 nan 8.230 nan 0.000 0.427 104 L N 2.005 123.265 121.223 0.061 0.000 2.365 104 L HA 0.614 4.954 4.340 0.001 0.000 0.273 104 L C -0.558 176.336 176.870 0.040 0.000 1.000 104 L CA 0.019 54.886 54.840 0.044 0.000 0.819 104 L CB 2.153 44.229 42.059 0.029 0.000 1.284 104 L HN 0.590 nan 8.230 nan 0.000 0.418 105 S N 2.042 117.762 115.700 0.034 0.000 2.513 105 S HA 0.721 5.192 4.470 0.001 0.000 0.299 105 S C -0.994 173.619 174.600 0.023 0.000 1.087 105 S CA -0.465 57.751 58.200 0.026 0.000 1.012 105 S CB 1.644 64.858 63.200 0.024 0.000 1.044 105 S HN 0.675 nan 8.310 nan 0.000 0.485 106 S N 2.481 118.191 115.700 0.017 0.000 2.472 106 S HA 0.649 5.119 4.470 0.001 0.000 0.303 106 S C -0.858 173.746 174.600 0.008 0.000 1.099 106 S CA -0.599 57.609 58.200 0.014 0.000 1.077 106 S CB 1.733 64.940 63.200 0.012 0.000 1.031 106 S HN 0.722 nan 8.310 nan 0.000 0.487 107 T N 3.128 117.686 114.554 0.007 0.000 2.809 107 T HA 0.549 4.900 4.350 0.001 0.000 0.284 107 T C -0.564 174.135 174.700 -0.001 0.000 0.992 107 T CA -0.324 61.776 62.100 0.001 0.000 0.957 107 T CB 0.358 69.227 68.868 0.002 0.000 0.942 107 T HN 0.435 nan 8.240 nan 0.000 0.439 108 I N 2.418 122.982 120.570 -0.011 0.000 2.406 108 I HA 0.568 4.738 4.170 0.001 0.000 0.290 108 I C 0.611 176.713 176.117 -0.025 0.000 0.999 108 I CA -0.833 60.456 61.300 -0.019 0.000 1.124 108 I CB 1.895 39.873 38.000 -0.037 0.000 1.289 108 I HN 0.698 nan 8.210 nan 0.000 0.441 109 G N 5.702 114.488 108.800 -0.022 0.000 2.422 109 G HA2 0.694 4.654 3.960 0.001 0.000 0.317 109 G HA3 0.694 4.654 3.960 0.001 0.000 0.317 109 G C -0.740 174.137 174.900 -0.039 0.000 1.210 109 G CA -0.594 44.490 45.100 -0.026 0.000 0.930 109 G HN 0.730 nan 8.290 nan 0.000 0.468 110 R N 1.537 122.008 120.500 -0.049 0.000 2.750 110 R HA 0.486 4.826 4.340 0.001 0.000 0.281 110 R C -0.921 175.349 176.300 -0.051 0.000 0.972 110 R CA -1.071 54.990 56.100 -0.065 0.000 0.912 110 R CB 1.504 31.746 30.300 -0.097 0.000 1.187 110 R HN 0.317 nan 8.270 nan 0.000 0.464 111 N N 2.598 121.266 118.700 -0.052 0.000 2.439 111 N HA 0.010 4.750 4.740 0.001 0.000 0.243 111 N C 0.188 175.686 175.510 -0.020 0.000 1.088 111 N CA 0.018 53.048 53.050 -0.034 0.000 0.940 111 N CB 1.309 39.773 38.487 -0.038 0.000 1.180 111 N HN 0.840 nan 8.380 nan 0.000 0.505 112 K N 3.333 123.723 120.400 -0.017 0.000 2.152 112 K HA -0.202 4.118 4.320 0.001 0.000 0.206 112 K C 1.197 177.806 176.600 0.014 0.000 1.048 112 K CA 1.269 57.548 56.287 -0.012 0.000 0.933 112 K CB 0.128 32.621 32.500 -0.012 0.000 0.721 112 K HN 0.407 nan 8.250 nan 0.000 0.447 113 N N 0.350 119.065 118.700 0.025 0.000 2.309 113 N HA -0.097 4.644 4.740 0.001 0.000 0.182 113 N C 1.333 176.898 175.510 0.092 0.000 1.018 113 N CA 1.065 54.144 53.050 0.049 0.000 0.876 113 N CB 0.129 38.641 38.487 0.042 0.000 0.972 113 N HN 0.243 nan 8.380 nan 0.000 0.434 114 L N -0.787 120.502 121.223 0.110 0.000 2.609 114 L HA 0.291 4.631 4.340 0.001 0.000 0.230 114 L C -0.264 176.780 176.870 0.291 0.000 1.087 114 L CA -0.008 54.969 54.840 0.229 0.000 0.874 114 L CB 0.534 42.728 42.059 0.225 0.000 1.114 114 L HN 0.041 nan 8.230 nan 0.000 0.488 115 I N 2.539 123.175 120.570 0.110 0.000 2.390 115 I HA 0.335 4.506 4.170 0.001 0.000 0.283 115 I C -2.224 173.852 176.117 -0.069 0.000 1.016 115 I CA -2.079 59.198 61.300 -0.039 0.000 1.151 115 I CB 1.036 38.929 38.000 -0.178 0.000 1.293 115 I HN -0.167 nan 8.210 nan 0.000 0.458 116 P HA 0.220 nan 4.420 nan 0.000 0.278 116 P C 0.936 178.172 177.300 -0.106 0.000 1.266 116 P CA -0.253 62.837 63.100 -0.018 0.000 0.807 116 P CB 1.400 33.154 31.700 0.089 0.000 1.094 117 G N 0.830 109.594 108.800 -0.060 0.000 2.422 117 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 117 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 117 G C 1.248 176.086 174.900 -0.102 0.000 1.140 117 G CA 0.410 45.462 45.100 -0.079 0.000 0.775 117 G HN 0.668 nan 8.290 nan 0.000 0.545 118 E N 1.025 121.179 120.200 -0.077 0.000 2.204 118 E HA -0.077 4.274 4.350 0.001 0.000 0.194 118 E C 2.362 178.860 176.600 -0.169 0.000 0.989 118 E CA 1.041 57.399 56.400 -0.072 0.000 0.824 118 E CB -0.680 29.021 29.700 0.002 0.000 0.756 118 E HN 0.312 nan 8.360 nan 0.000 0.477 119 V N 1.364 121.074 119.914 -0.340 0.000 2.323 119 V HA -0.199 3.922 4.120 0.001 0.000 0.244 119 V C 2.547 178.305 176.094 -0.560 0.000 1.041 119 V CA 1.394 63.272 62.300 -0.702 0.000 1.025 119 V CB -0.618 30.436 31.823 -1.281 0.000 0.656 119 V HN 0.170 nan 8.190 nan 0.000 0.451 120 L N 1.134 122.116 121.223 -0.403 0.000 2.013 120 L HA -0.168 4.172 4.340 0.001 0.000 0.212 120 L C 2.473 179.243 176.870 -0.167 0.000 1.073 120 L CA 2.555 57.236 54.840 -0.265 0.000 0.753 120 L CB -0.999 40.948 42.059 -0.187 0.000 0.890 120 L HN 0.244 nan 8.230 nan 0.000 0.432 121 A N -0.674 122.068 122.820 -0.130 0.000 1.908 121 A HA -0.136 4.184 4.320 0.001 0.000 0.218 121 A C 2.454 180.006 177.584 -0.053 0.000 1.181 121 A CA 1.932 53.926 52.037 -0.072 0.000 0.627 121 A CB -1.210 17.759 19.000 -0.051 0.000 0.818 121 A HN 0.604 nan 8.150 nan 0.000 0.445 122 A N -0.069 122.711 122.820 -0.066 0.000 1.940 122 A HA -0.111 4.209 4.320 0.001 0.000 0.219 122 A C 2.112 179.710 177.584 0.023 0.000 1.176 122 A CA 1.602 53.638 52.037 -0.000 0.000 0.631 122 A CB -0.603 18.425 19.000 0.045 0.000 0.814 122 A HN 0.529 nan 8.150 nan 0.000 0.446 123 I N -0.528 120.034 120.570 -0.015 0.000 2.202 123 I HA -0.236 3.934 4.170 0.001 0.000 0.242 123 I C 2.319 178.440 176.117 0.007 0.000 1.091 123 I CA 1.307 62.619 61.300 0.019 0.000 1.368 123 I CB -0.344 37.645 38.000 -0.019 0.000 1.058 123 I HN 0.289 nan 8.210 nan 0.000 0.410 124 I N 0.876 121.435 120.570 -0.018 0.000 2.179 124 I HA -0.290 3.880 4.170 0.001 0.000 0.242 124 I C 2.208 178.325 176.117 -0.000 0.000 1.088 124 I CA 1.359 62.652 61.300 -0.011 0.000 1.357 124 I CB -0.539 37.448 38.000 -0.022 0.000 1.051 124 I HN 0.305 nan 8.210 nan 0.000 0.409 125 N N 1.111 119.811 118.700 0.000 0.000 2.188 125 N HA -0.099 4.641 4.740 0.001 0.000 0.184 125 N C 1.919 177.437 175.510 0.015 0.000 1.018 125 N CA 1.526 54.581 53.050 0.008 0.000 0.858 125 N CB -0.689 37.803 38.487 0.008 0.000 0.989 125 N HN 0.414 nan 8.380 nan 0.000 0.426 126 G N 0.434 109.247 108.800 0.023 0.000 2.442 126 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 126 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 126 G C 1.574 176.486 174.900 0.020 0.000 1.141 126 G CA 1.451 46.568 45.100 0.028 0.000 0.763 126 G HN 0.262 nan 8.290 nan 0.000 0.554 127 T N 0.737 115.302 114.554 0.018 0.000 2.684 127 T HA -0.132 4.219 4.350 0.001 0.000 0.267 127 T C 2.206 176.907 174.700 0.002 0.000 1.036 127 T CA 1.700 63.806 62.100 0.011 0.000 1.148 127 T CB -0.166 68.710 68.868 0.012 0.000 0.863 127 T HN 0.404 nan 8.240 nan 0.000 0.436 128 E N 1.297 121.499 120.200 0.004 0.000 2.106 128 E HA -0.116 4.235 4.350 0.001 0.000 0.192 128 E C 2.091 178.688 176.600 -0.005 0.000 0.984 128 E CA 1.277 57.678 56.400 0.000 0.000 0.806 128 E CB -0.217 29.487 29.700 0.008 0.000 0.750 128 E HN 0.569 nan 8.360 nan 0.000 0.458 129 E N -0.469 119.732 120.200 0.001 0.000 2.085 129 E HA -0.163 4.187 4.350 0.001 0.000 0.194 129 E C 2.105 178.700 176.600 -0.008 0.000 0.994 129 E CA 1.451 57.852 56.400 0.001 0.000 0.801 129 E CB -0.018 29.688 29.700 0.010 0.000 0.743 129 E HN 0.152 nan 8.360 nan 0.000 0.453 130 V N 1.489 121.396 119.914 -0.011 0.000 2.358 130 V HA -0.240 3.881 4.120 0.001 0.000 0.246 130 V C 2.279 178.343 176.094 -0.050 0.000 1.047 130 V CA 1.398 63.684 62.300 -0.023 0.000 1.035 130 V CB -0.393 31.419 31.823 -0.017 0.000 0.658 130 V HN 0.273 nan 8.190 nan 0.000 0.452 131 L N -0.640 120.551 121.223 -0.053 0.000 2.093 131 L HA -0.106 4.235 4.340 0.001 0.000 0.208 131 L C 1.751 178.557 176.870 -0.106 0.000 1.085 131 L CA 0.688 55.474 54.840 -0.090 0.000 0.755 131 L CB -0.432 41.577 42.059 -0.084 0.000 0.904 131 L HN 0.377 nan 8.230 nan 0.000 0.435 135 R N 1.056 121.465 120.500 -0.151 0.000 2.096 135 R HA -0.133 4.208 4.340 0.001 0.000 0.235 135 R C 1.126 177.381 176.300 -0.074 0.000 1.127 135 R CA 1.784 57.800 56.100 -0.140 0.000 0.968 135 R CB -0.185 30.013 30.300 -0.170 0.000 0.861 135 R HN 0.318 nan 8.270 nan 0.000 0.440 136 D N 0.174 120.540 120.400 -0.057 0.000 2.263 136 D HA -0.095 4.545 4.640 0.001 0.000 0.208 136 D C 0.822 177.115 176.300 -0.011 0.000 0.971 136 D CA 0.990 54.978 54.000 -0.020 0.000 0.867 136 D CB -0.137 40.659 40.800 -0.006 0.000 0.929 136 D HN 0.180 nan 8.370 nan 0.000 0.492 137 N N -0.597 118.076 118.700 -0.045 0.000 2.238 137 N HA 0.155 4.895 4.740 0.001 0.000 0.222 137 N C 0.920 176.412 175.510 -0.030 0.000 1.133 137 N CA 0.441 53.472 53.050 -0.032 0.000 0.854 137 N CB 1.528 39.929 38.487 -0.143 0.000 1.041 137 N HN 0.152 nan 8.380 nan 0.000 0.510 138 G N 0.795 109.579 108.800 -0.026 0.000 2.157 138 G HA2 -0.209 3.751 3.960 0.001 0.000 0.239 138 G HA3 -0.209 3.751 3.960 0.001 0.000 0.239 138 G C -0.048 174.826 174.900 -0.043 0.000 0.982 138 G CA -0.389 44.708 45.100 -0.005 0.000 0.650 138 G HN 0.217 nan 8.290 nan 0.000 0.527 139 I N 1.785 122.299 120.570 -0.093 0.000 2.342 139 I HA 0.454 4.625 4.170 0.001 0.000 0.291 139 I C 1.262 177.297 176.117 -0.137 0.000 1.010 139 I CA -0.225 61.006 61.300 -0.115 0.000 1.308 139 I CB 0.862 38.772 38.000 -0.149 0.000 1.400 139 I HN 0.133 nan 8.210 nan 0.000 0.488 140 G N 7.721 116.467 108.800 -0.091 0.000 2.915 140 G HA2 0.452 4.413 3.960 0.001 0.000 0.298 140 G HA3 0.452 4.413 3.960 0.001 0.000 0.298 140 G C -0.334 174.487 174.900 -0.132 0.000 0.837 140 G CA -0.102 44.959 45.100 -0.064 0.000 1.752 140 G HN 0.587 nan 8.290 nan 0.000 0.526 141 I N 1.261 121.559 120.570 -0.454 0.000 2.569 141 I HA 0.686 4.857 4.170 0.001 0.000 0.290 141 I C -1.604 174.107 176.117 -0.676 0.000 1.088 141 I CA -1.313 59.781 61.300 -0.343 0.000 1.047 141 I CB 1.921 39.803 38.000 -0.197 0.000 1.237 141 I HN 0.325 nan 8.210 nan 0.000 0.421 142 Y N 4.372 124.668 120.300 -0.007 0.000 2.470 142 Y HA 0.389 4.939 4.550 0.001 0.000 0.341 142 Y C 0.084 175.983 175.900 -0.001 0.000 1.021 142 Y CA -0.735 57.362 58.100 -0.004 0.000 1.025 142 Y CB 2.138 40.596 38.460 -0.004 0.000 1.266 142 Y HN 0.437 nan 8.280 nan 0.000 0.448 143 S N 1.760 117.539 115.700 0.130 0.000 2.584 143 S HA 0.731 5.201 4.470 0.001 0.000 0.273 143 S C -0.249 174.400 174.600 0.081 0.000 1.311 143 S CA 0.155 58.402 58.200 0.079 0.000 1.034 143 S CB 0.279 63.509 63.200 0.050 0.000 0.939 143 S HN 0.829 nan 8.310 nan 0.000 0.513 144 T N 0.846 115.433 114.554 0.054 0.000 2.802 144 T HA 0.689 5.040 4.350 0.001 0.000 0.311 144 T C 0.587 175.302 174.700 0.025 0.000 1.405 144 T CA 0.087 62.210 62.100 0.038 0.000 1.016 144 T CB 0.655 69.546 68.868 0.039 0.000 1.352 144 T HN 1.720 nan 8.240 nan 0.000 0.498 145 G N 0.903 109.713 108.800 0.017 0.000 2.561 145 G HA2 0.325 4.285 3.960 0.001 0.000 0.289 145 G HA3 0.325 4.285 3.960 0.001 0.000 0.289 145 G C 1.048 175.953 174.900 0.010 0.000 1.169 145 G CA 1.202 46.309 45.100 0.012 0.000 0.980 145 G HN 3.045 nan 8.290 nan 0.000 0.550 146 G N -1.097 107.708 108.800 0.009 0.000 2.746 146 G HA2 0.506 4.466 3.960 0.001 0.000 0.685 146 G HA3 0.506 4.466 3.960 0.001 0.000 0.685 146 G C -0.510 174.391 174.900 0.001 0.000 1.350 146 G CA 1.101 46.204 45.100 0.006 0.000 0.837 146 G HN 2.609 nan 8.290 nan 0.000 0.564 147 E N -1.084 119.114 120.200 -0.003 0.000 2.451 147 E HA 0.632 4.982 4.350 0.001 0.000 0.295 147 E C -0.692 175.900 176.600 -0.013 0.000 0.966 147 E CA -0.223 56.173 56.400 -0.007 0.000 0.808 147 E CB 1.274 30.971 29.700 -0.006 0.000 1.242 147 E HN 0.782 nan 8.360 nan 0.000 0.412 148 T N 2.648 117.191 114.554 -0.018 0.000 2.792 148 T HA 0.848 5.199 4.350 0.001 0.000 0.280 148 T C -0.888 173.797 174.700 -0.025 0.000 0.990 148 T CA -0.199 61.885 62.100 -0.027 0.000 0.960 148 T CB 1.357 70.203 68.868 -0.036 0.000 0.939 148 T HN 0.610 nan 8.240 nan 0.000 0.439 149 A N 2.523 125.327 122.820 -0.027 0.000 2.365 149 A HA 0.692 5.012 4.320 0.001 0.000 0.318 149 A C -1.021 176.546 177.584 -0.028 0.000 1.091 149 A CA -0.888 51.136 52.037 -0.023 0.000 0.763 149 A CB 0.868 19.858 19.000 -0.018 0.000 1.248 149 A HN 0.664 nan 8.150 nan 0.000 0.442 150 D N 2.389 122.775 120.400 -0.024 0.000 2.428 150 D HA 0.388 5.028 4.640 0.001 0.000 0.221 150 D C 0.233 176.521 176.300 -0.020 0.000 1.123 150 D CA 0.235 54.220 54.000 -0.025 0.000 0.869 150 D CB 1.156 41.943 40.800 -0.021 0.000 1.032 150 D HN 0.521 nan 8.370 nan 0.000 0.506 151 V N 0.310 120.210 119.914 -0.022 0.000 2.724 151 V HA 0.429 4.550 4.120 0.001 0.000 0.341 151 V C 1.448 177.530 176.094 -0.020 0.000 1.254 151 V CA -0.530 61.759 62.300 -0.018 0.000 1.261 151 V CB 0.801 32.614 31.823 -0.017 0.000 1.445 151 V HN 0.378 nan 8.190 nan 0.000 0.652 152 G N 0.597 109.385 108.800 -0.019 0.000 2.462 152 G HA2 -0.198 3.763 3.960 0.001 0.000 0.220 152 G HA3 -0.198 3.763 3.960 0.001 0.000 0.220 152 G C 0.860 175.749 174.900 -0.018 0.000 1.121 152 G CA 1.319 46.407 45.100 -0.020 0.000 0.758 152 G HN 0.550 nan 8.290 nan 0.000 0.559 153 D N -0.198 120.193 120.400 -0.015 0.000 2.312 153 D HA 0.039 4.679 4.640 0.001 0.000 0.211 153 D C 2.391 178.682 176.300 -0.015 0.000 0.964 153 D CA 0.374 54.366 54.000 -0.014 0.000 0.877 153 D CB 0.145 40.939 40.800 -0.011 0.000 0.924 153 D HN 0.360 nan 8.370 nan 0.000 0.515 154 L N -0.859 120.354 121.223 -0.016 0.000 2.425 154 L HA 0.171 4.511 4.340 0.001 0.000 0.215 154 L C 0.279 177.138 176.870 -0.018 0.000 1.065 154 L CA 0.173 55.004 54.840 -0.015 0.000 0.842 154 L CB 0.745 42.796 42.059 -0.013 0.000 1.033 154 L HN -0.245 nan 8.230 nan 0.000 0.474 155 V N 0.281 120.181 119.914 -0.023 0.000 2.448 155 V HA 0.263 4.383 4.120 0.001 0.000 0.295 155 V C 0.815 176.884 176.094 -0.042 0.000 1.025 155 V CA -0.537 61.747 62.300 -0.027 0.000 0.859 155 V CB 1.741 33.548 31.823 -0.027 0.000 0.988 155 V HN 0.194 nan 8.190 nan 0.000 0.431 156 R N 1.922 122.393 120.500 -0.049 0.000 2.075 156 R HA -0.066 4.275 4.340 0.001 0.000 0.232 156 R C 1.589 177.809 176.300 -0.132 0.000 1.126 156 R CA 1.877 57.931 56.100 -0.076 0.000 0.963 156 R CB -0.049 30.208 30.300 -0.071 0.000 0.858 156 R HN 0.912 nan 8.270 nan 0.000 0.435 157 T N -2.942 111.526 114.554 -0.143 0.000 3.413 157 T HA 0.356 4.707 4.350 0.001 0.000 0.187 157 T C 0.368 175.009 174.700 -0.098 0.000 0.961 157 T CA -0.382 61.584 62.100 -0.223 0.000 1.085 157 T CB 0.368 68.992 68.868 -0.407 0.000 1.345 157 T HN 0.076 nan 8.240 nan 0.000 0.326 158 I N -0.034 120.518 120.570 -0.030 0.000 2.787 158 I HA 0.689 4.860 4.170 0.001 0.000 0.294 158 I C -2.248 173.892 176.117 0.039 0.000 1.365 158 I CA -1.471 59.822 61.300 -0.013 0.000 1.029 158 I CB 2.642 40.604 38.000 -0.062 0.000 1.313 158 I HN 0.637 nan 8.210 nan 0.000 0.431 159 I N 7.401 127.983 120.570 0.021 0.000 2.498 159 I HA 0.609 4.779 4.170 0.001 0.000 0.290 159 I C -1.626 174.509 176.117 0.031 0.000 1.032 159 I CA -0.573 60.748 61.300 0.036 0.000 1.073 159 I CB 1.780 39.793 38.000 0.022 0.000 1.251 159 I HN 0.282 nan 8.210 nan 0.000 0.426 160 V N 6.559 126.503 119.914 0.049 0.000 2.444 160 V HA 0.582 4.702 4.120 0.001 0.000 0.294 160 V C -0.892 175.226 176.094 0.041 0.000 1.022 160 V CA -0.585 61.742 62.300 0.044 0.000 0.850 160 V CB 1.614 33.477 31.823 0.068 0.000 0.992 160 V HN 0.634 nan 8.190 nan 0.000 0.426 161 D N 2.168 122.586 120.400 0.029 0.000 2.547 161 D HA 0.724 5.365 4.640 0.001 0.000 0.231 161 D C -0.576 175.739 176.300 0.026 0.000 1.099 161 D CA -0.216 53.799 54.000 0.026 0.000 0.901 161 D CB 2.549 43.358 40.800 0.016 0.000 1.478 161 D HN 0.664 nan 8.370 nan 0.000 0.471 162 S N -0.686 115.031 115.700 0.029 0.000 2.570 162 S HA 0.810 5.281 4.470 0.001 0.000 0.286 162 S C -0.873 173.747 174.600 0.032 0.000 1.099 162 S CA -0.520 57.699 58.200 0.032 0.000 0.913 162 S CB 2.100 65.324 63.200 0.040 0.000 1.085 162 S HN 0.257 nan 8.310 nan 0.000 0.480 163 T N 1.543 116.118 114.554 0.036 0.000 2.916 163 T HA 0.681 5.032 4.350 0.001 0.000 0.298 163 T C -0.534 174.199 174.700 0.055 0.000 1.031 163 T CA -0.613 61.512 62.100 0.042 0.000 0.993 163 T CB 1.361 70.246 68.868 0.027 0.000 1.045 163 T HN 1.385 nan 8.240 nan 0.000 0.454 164 V N 0.440 120.401 119.914 0.079 0.000 2.864 164 V HA 0.973 5.094 4.120 0.001 0.000 0.314 164 V C -0.592 175.549 176.094 0.078 0.000 1.073 164 V CA -0.667 61.678 62.300 0.075 0.000 0.956 164 V CB 2.098 33.966 31.823 0.076 0.000 1.023 164 V HN 0.837 nan 8.190 nan 0.000 0.435 165 T N 2.766 117.359 114.554 0.063 0.000 2.861 165 T HA 0.629 4.979 4.350 0.001 0.000 0.287 165 T C -0.914 173.819 174.700 0.055 0.000 1.003 165 T CA -0.340 61.796 62.100 0.060 0.000 0.977 165 T CB 1.223 70.120 68.868 0.050 0.000 0.996 165 T HN 1.197 nan 8.240 nan 0.000 0.448 166 C N 3.927 123.259 119.300 0.054 0.000 2.698 166 C HA 0.853 5.313 4.460 0.001 0.000 0.309 166 C C -0.269 174.758 174.990 0.061 0.000 1.186 166 C CA -0.614 58.434 59.018 0.050 0.000 1.474 166 C CB 1.223 28.983 27.740 0.033 0.000 2.020 166 C HN 1.114 nan 8.230 nan 0.000 0.474 170 R N 1.253 121.660 120.500 -0.156 0.000 2.105 170 R HA -0.232 4.109 4.340 0.001 0.000 0.239 170 R C 1.883 178.165 176.300 -0.030 0.000 1.135 170 R CA 2.218 58.320 56.100 0.002 0.000 0.967 170 R CB -0.044 30.331 30.300 0.125 0.000 0.861 170 R HN 0.620 nan 8.270 nan 0.000 0.442 171 Q N 0.229 119.986 119.800 -0.071 0.000 2.437 171 Q HA -0.104 4.236 4.340 0.001 0.000 0.210 171 Q C 0.351 176.303 176.000 -0.081 0.000 0.972 171 Q CA 1.242 57.013 55.803 -0.052 0.000 0.903 171 Q CB 0.209 28.915 28.738 -0.053 0.000 0.967 171 Q HN 0.206 nan 8.270 nan 0.000 0.486 172 D N 0.740 121.070 120.400 -0.116 0.000 2.350 172 D HA 0.083 4.724 4.640 0.001 0.000 0.213 172 D C -0.069 176.143 176.300 -0.148 0.000 1.031 172 D CA 0.060 53.988 54.000 -0.119 0.000 0.861 172 D CB 0.488 41.216 40.800 -0.119 0.000 0.926 172 D HN 0.041 nan 8.370 nan 0.000 0.520 173 V N 2.087 121.876 119.914 -0.207 0.000 2.585 173 V HA -0.003 4.117 4.120 0.001 0.000 0.296 173 V C 0.800 176.742 176.094 -0.253 0.000 1.035 173 V CA -0.033 62.075 62.300 -0.320 0.000 1.084 173 V CB 0.914 32.315 31.823 -0.703 0.000 0.953 173 V HN -0.004 nan 8.190 nan 0.000 0.483 174 I N 4.508 124.955 120.570 -0.206 0.000 2.312 174 I HA 0.262 4.433 4.170 0.001 0.000 0.291 174 I C 0.422 176.457 176.117 -0.136 0.000 1.031 174 I CA 0.415 61.632 61.300 -0.139 0.000 1.293 174 I CB 1.304 39.236 38.000 -0.114 0.000 1.403 174 I HN 0.612 nan 8.210 nan 0.000 0.484 175 S N 4.845 120.496 115.700 -0.082 0.000 2.437 175 S HA 0.284 4.754 4.470 0.001 0.000 0.305 175 S C 0.894 175.499 174.600 0.008 0.000 1.109 175 S CA -0.749 57.441 58.200 -0.016 0.000 1.099 175 S CB 0.814 64.050 63.200 0.061 0.000 1.004 175 S HN 0.546 nan 8.310 nan 0.000 0.475 176 N N 3.111 121.820 118.700 0.015 0.000 2.635 176 N HA -0.082 4.658 4.740 0.001 0.000 0.191 176 N C 1.439 176.976 175.510 0.045 0.000 1.155 176 N CA 0.496 53.552 53.050 0.009 0.000 0.927 176 N CB -0.149 38.336 38.487 -0.003 0.000 0.976 176 N HN 0.874 nan 8.380 nan 0.000 0.448 177 E N 0.846 121.089 120.200 0.072 0.000 2.160 177 E HA -0.142 4.209 4.350 0.001 0.000 0.195 177 E C 0.650 177.277 176.600 0.045 0.000 0.991 177 E CA 1.121 57.563 56.400 0.069 0.000 0.810 177 E CB -0.067 29.683 29.700 0.084 0.000 0.742 177 E HN 0.468 nan 8.360 nan 0.000 0.466 178 N N -0.093 118.628 118.700 0.036 0.000 2.461 178 N HA 0.104 4.845 4.740 0.001 0.000 0.188 178 N C -0.207 175.321 175.510 0.030 0.000 1.134 178 N CA -0.286 52.786 53.050 0.036 0.000 0.878 178 N CB 0.194 38.705 38.487 0.040 0.000 0.972 178 N HN 0.139 nan 8.380 nan 0.000 0.456 179 I N 2.470 123.039 120.570 -0.002 0.000 2.741 179 I HA -0.106 4.065 4.170 0.001 0.000 0.288 179 I C 0.317 176.441 176.117 0.012 0.000 1.192 179 I CA 0.695 61.977 61.300 -0.028 0.000 1.426 179 I CB 0.143 38.026 38.000 -0.195 0.000 1.367 179 I HN 0.207 nan 8.210 nan 0.000 0.563 180 K N 5.242 125.672 120.400 0.049 0.000 2.555 180 K HA 0.763 5.083 4.320 0.001 0.000 0.279 180 K C -1.098 175.537 176.600 0.059 0.000 0.986 180 K CA -1.085 55.232 56.287 0.049 0.000 0.880 180 K CB 1.306 33.834 32.500 0.046 0.000 1.474 180 K HN 0.431 nan 8.250 nan 0.000 0.433 181 A N 0.469 123.318 122.820 0.049 0.000 2.567 181 A HA 0.400 4.721 4.320 0.001 0.000 0.240 181 A C 1.301 178.908 177.584 0.038 0.000 1.053 181 A CA 1.343 53.407 52.037 0.045 0.000 0.755 181 A CB -1.248 17.776 19.000 0.040 0.000 0.978 181 A HN 1.554 nan 8.150 nan 0.000 0.507 182 G N 2.210 111.028 108.800 0.030 0.000 2.258 182 G HA2 -0.256 3.704 3.960 0.001 0.000 0.233 182 G HA3 -0.256 3.704 3.960 0.001 0.000 0.233 182 G C 0.283 175.192 174.900 0.014 0.000 1.006 182 G CA 0.240 45.350 45.100 0.015 0.000 0.620 182 G HN 0.964 nan 8.290 nan 0.000 0.511 183 N N 0.648 119.374 118.700 0.042 0.000 2.345 183 N HA 0.369 5.110 4.740 0.001 0.000 0.243 183 N C 0.705 176.217 175.510 0.004 0.000 1.246 183 N CA 0.555 53.636 53.050 0.051 0.000 0.863 183 N CB 1.196 39.769 38.487 0.143 0.000 1.096 183 N HN 0.780 nan 8.380 nan 0.000 0.446 184 V N -0.103 119.783 119.914 -0.046 0.000 3.096 184 V HA 0.629 4.750 4.120 0.001 0.000 0.319 184 V C -0.118 175.855 176.094 -0.201 0.000 1.082 184 V CA -0.807 61.426 62.300 -0.112 0.000 1.022 184 V CB 1.252 32.997 31.823 -0.131 0.000 1.103 184 V HN 0.442 nan 8.190 nan 0.000 0.455 185 I N 1.509 121.901 120.570 -0.298 0.000 2.410 185 I HA 0.451 4.621 4.170 0.001 0.000 0.286 185 I C -0.792 175.075 176.117 -0.416 0.000 1.009 185 I CA -0.763 60.237 61.300 -0.500 0.000 1.111 185 I CB 1.839 39.483 38.000 -0.593 0.000 1.262 185 I HN 0.389 nan 8.210 nan 0.000 0.443 186 V N 5.257 124.932 119.914 -0.399 0.000 2.383 186 V HA 0.545 4.666 4.120 0.001 0.000 0.275 186 V C 0.760 176.478 176.094 -0.628 0.000 1.036 186 V CA -0.402 61.605 62.300 -0.488 0.000 0.889 186 V CB 1.207 32.782 31.823 -0.414 0.000 0.985 186 V HN 0.881 nan 8.190 nan 0.000 0.459 187 G N 3.634 112.009 108.800 -0.708 0.000 2.371 187 G HA2 0.680 4.640 3.960 0.001 0.000 0.326 187 G HA3 0.680 4.640 3.960 0.001 0.000 0.326 187 G C -1.231 173.366 174.900 -0.505 0.000 1.127 187 G CA -0.363 44.355 45.100 -0.637 0.000 0.885 187 G HN 0.443 nan 8.290 nan 0.000 0.477 188 F N 1.327 121.324 119.950 0.078 0.000 2.427 188 F HA 0.562 5.089 4.527 0.001 0.000 0.348 188 F C 0.820 176.676 175.800 0.092 0.000 1.125 188 F CA -0.822 57.244 58.000 0.110 0.000 0.989 188 F CB 1.910 40.922 39.000 0.021 0.000 1.165 188 F HN 0.659 nan 8.300 nan 0.000 0.442 189 A N 1.497 124.249 122.820 -0.113 0.000 2.561 189 A HA 0.280 4.601 4.320 0.001 0.000 0.234 189 A C 1.162 178.699 177.584 -0.078 0.000 1.055 189 A CA 0.437 52.125 52.037 -0.581 0.000 0.756 189 A CB 0.047 18.396 19.000 -1.085 0.000 0.986 189 A HN 0.935 nan 8.150 nan 0.000 0.505 190 S N 0.433 116.157 115.700 0.040 0.000 2.548 190 S HA 0.243 4.714 4.470 0.001 0.000 0.215 190 S C 0.200 174.834 174.600 0.057 0.000 0.976 190 S CA 0.558 58.867 58.200 0.181 0.000 0.908 190 S CB -0.493 62.898 63.200 0.318 0.000 0.781 190 S HN 1.033 nan 8.310 nan 0.000 0.519 191 Y N -1.621 118.610 120.300 -0.116 0.000 2.634 191 Y HA 0.852 5.403 4.550 0.001 0.000 0.340 191 Y C 0.603 176.381 175.900 -0.203 0.000 1.058 191 Y CA -0.746 57.221 58.100 -0.221 0.000 1.081 191 Y CB 0.839 39.216 38.460 -0.139 0.000 1.295 191 Y HN 0.319 nan 8.280 nan 0.000 0.487 192 G N 0.842 109.501 108.800 -0.235 0.000 2.460 192 G HA2 0.052 4.013 3.960 0.001 0.000 0.207 192 G HA3 0.052 4.013 3.960 0.001 0.000 0.207 192 G C -1.311 173.509 174.900 -0.134 0.000 1.170 192 G CA -0.215 44.840 45.100 -0.075 0.000 1.151 192 G HN 1.031 nan 8.290 nan 0.000 0.575 193 Q N 0.521 120.265 119.800 -0.093 0.000 2.444 193 Q HA 0.519 4.859 4.340 0.001 0.000 0.239 193 Q C 0.284 176.184 176.000 -0.165 0.000 0.853 193 Q CA 0.196 55.929 55.803 -0.116 0.000 0.856 193 Q CB 1.152 29.883 28.738 -0.012 0.000 1.413 193 Q HN 1.247 nan 8.270 nan 0.000 0.437 194 T N -0.657 113.714 114.554 -0.307 0.000 2.754 194 T HA 0.157 4.508 4.350 0.001 0.000 0.286 194 T C 1.388 175.893 174.700 -0.326 0.000 0.997 194 T CA 0.261 62.112 62.100 -0.415 0.000 0.982 194 T CB 1.049 69.334 68.868 -0.972 0.000 1.027 194 T HN 0.622 nan 8.240 nan 0.000 0.529 195 S N 0.052 115.626 115.700 -0.211 0.000 2.474 195 S HA -0.105 4.365 4.470 0.001 0.000 0.235 195 S C 1.301 175.917 174.600 0.026 0.000 0.997 195 S CA 0.657 58.841 58.200 -0.027 0.000 0.949 195 S CB -1.028 62.236 63.200 0.105 0.000 0.766 195 S HN 0.943 nan 8.310 nan 0.000 0.517 196 Y N 0.113 120.448 120.300 0.059 0.000 2.555 196 Y HA 0.629 5.179 4.550 0.001 0.000 0.259 196 Y C 0.096 175.986 175.900 -0.017 0.000 1.179 196 Y CA -1.337 56.776 58.100 0.022 0.000 1.230 196 Y CB -0.460 38.011 38.460 0.018 0.000 1.146 196 Y HN 0.146 nan 8.280 nan 0.000 0.526 197 E N 0.688 120.791 120.200 -0.161 0.000 2.202 197 E HA 0.248 4.599 4.350 0.001 0.000 0.272 197 E C 0.344 176.914 176.600 -0.050 0.000 0.951 197 E CA -0.054 56.285 56.400 -0.103 0.000 0.813 197 E CB 1.716 31.303 29.700 -0.188 0.000 1.151 197 E HN 0.324 nan 8.360 nan 0.000 0.398 198 T N -1.917 112.624 114.554 -0.021 0.000 3.044 198 T HA 0.103 4.453 4.350 0.001 0.000 0.250 198 T C 0.350 175.053 174.700 0.005 0.000 1.081 198 T CA -0.138 61.961 62.100 -0.002 0.000 1.040 198 T CB 0.311 69.184 68.868 0.009 0.000 0.962 198 T HN 0.204 nan 8.240 nan 0.000 0.506 199 E N -0.243 119.956 120.200 -0.001 0.000 2.429 199 E HA 0.422 4.773 4.350 0.001 0.000 0.276 199 E C -1.687 174.940 176.600 0.046 0.000 0.953 199 E CA -1.324 55.096 56.400 0.032 0.000 0.787 199 E CB 0.946 30.662 29.700 0.027 0.000 1.307 199 E HN 0.376 nan 8.360 nan 0.000 0.458 200 Y N 2.067 122.352 120.300 -0.024 0.000 2.811 200 Y HA 0.105 4.655 4.550 0.001 0.000 0.334 200 Y C 0.294 176.180 175.900 -0.022 0.000 1.247 200 Y CA 0.395 58.486 58.100 -0.015 0.000 1.526 200 Y CB 0.433 38.895 38.460 0.004 0.000 1.284 200 Y HN 0.499 nan 8.280 nan 0.000 0.586 201 N N 3.997 122.285 118.700 -0.687 0.000 2.444 201 N HA 0.204 4.945 4.740 0.001 0.000 0.262 201 N C 0.628 175.584 175.510 -0.924 0.000 0.974 201 N CA 0.379 53.080 53.050 -0.583 0.000 0.933 201 N CB 1.552 39.828 38.487 -0.352 0.000 1.137 201 N HN 1.018 nan 8.380 nan 0.000 0.498 202 G N 1.388 109.865 108.800 -0.539 0.000 2.598 202 G HA2 0.293 4.254 3.960 0.001 0.000 0.215 202 G HA3 0.293 4.254 3.960 0.001 0.000 0.215 202 G C 0.703 175.491 174.900 -0.186 0.000 1.131 202 G CA 0.538 45.462 45.100 -0.295 0.000 0.785 202 G HN 0.978 nan 8.290 nan 0.000 0.539 206 S N 0.073 115.868 115.700 0.159 0.000 2.819 206 S HA 0.310 4.781 4.470 0.001 0.000 0.249 206 S C 0.069 174.740 174.600 0.118 0.000 1.030 206 S CA -0.361 57.915 58.200 0.127 0.000 1.052 206 S CB 0.160 63.426 63.200 0.109 0.000 1.017 206 S HN 0.447 nan 8.310 nan 0.000 0.576 207 N N 0.851 119.629 118.700 0.130 0.000 2.456 207 N HA 0.551 5.291 4.740 0.001 0.000 0.296 207 N C 0.797 176.355 175.510 0.079 0.000 1.102 207 N CA 0.346 53.435 53.050 0.065 0.000 0.924 207 N CB 1.194 39.685 38.487 0.007 0.000 1.186 207 N HN 0.142 nan 8.380 nan 0.000 0.492 208 G N 0.490 109.270 108.800 -0.033 0.000 2.143 208 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 208 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 208 G C 0.600 175.624 174.900 0.206 0.000 0.991 208 G CA -0.333 44.725 45.100 -0.069 0.000 0.689 208 G HN 0.448 nan 8.290 nan 0.000 0.522 209 L N 0.701 122.022 121.223 0.163 0.000 2.456 209 L HA -0.018 4.322 4.340 0.001 0.000 0.224 209 L C 2.776 179.732 176.870 0.143 0.000 1.148 209 L CA 2.317 57.256 54.840 0.164 0.000 0.825 209 L CB -1.573 40.560 42.059 0.124 0.000 0.937 209 L HN 0.403 nan 8.230 nan 0.000 0.450 210 T N -0.880 113.752 114.554 0.131 0.000 2.674 210 T HA -0.193 4.157 4.350 0.001 0.000 0.265 210 T C 2.131 176.939 174.700 0.180 0.000 1.039 210 T CA 1.927 64.124 62.100 0.160 0.000 1.150 210 T CB -0.043 68.897 68.868 0.120 0.000 0.864 210 T HN 0.353 nan 8.240 nan 0.000 0.427 211 S N 1.094 116.899 115.700 0.175 0.000 2.355 211 S HA -0.019 4.452 4.470 0.001 0.000 0.222 211 S C 2.371 177.070 174.600 0.165 0.000 1.031 211 S CA 1.301 59.612 58.200 0.185 0.000 0.993 211 S CB -0.543 62.816 63.200 0.265 0.000 0.859 211 S HN 0.482 nan 8.310 nan 0.000 0.453 212 A N 1.105 124.050 122.820 0.208 0.000 2.067 212 A HA 0.045 4.366 4.320 0.001 0.000 0.219 212 A C 2.253 179.913 177.584 0.125 0.000 1.158 212 A CA 1.118 53.219 52.037 0.107 0.000 0.661 212 A CB -0.396 18.676 19.000 0.120 0.000 0.801 212 A HN 0.634 nan 8.150 nan 0.000 0.452 213 R N -1.696 118.893 120.500 0.148 0.000 2.055 213 R HA 0.059 4.400 4.340 0.001 0.000 0.221 213 R C 2.097 178.474 176.300 0.128 0.000 1.154 213 R CA 1.122 57.333 56.100 0.186 0.000 0.975 213 R CB -0.371 29.919 30.300 -0.017 0.000 0.869 213 R HN 0.567 nan 8.270 nan 0.000 0.437 214 H N 0.434 119.548 119.070 0.073 0.000 2.470 214 H HA 0.012 4.568 4.556 0.001 0.000 0.289 214 H C 1.016 176.360 175.328 0.026 0.000 1.033 214 H CA 1.010 57.036 56.048 -0.036 0.000 1.331 214 H CB 0.223 29.871 29.762 -0.189 0.000 1.414 214 H HN 0.199 nan 8.280 nan 0.000 0.545 215 D N 0.043 120.509 120.400 0.111 0.000 2.234 215 D HA -0.050 4.590 4.640 0.001 0.000 0.205 215 D C 2.174 178.443 176.300 -0.052 0.000 0.962 215 D CA 0.312 54.330 54.000 0.030 0.000 0.855 215 D CB 0.324 41.129 40.800 0.009 0.000 0.951 215 D HN 0.148 nan 8.370 nan 0.000 0.500 216 V N 0.063 119.891 119.914 -0.142 0.000 2.575 216 V HA 0.037 4.157 4.120 0.001 0.000 0.242 216 V C 0.561 176.373 176.094 -0.469 0.000 1.045 216 V CA 0.658 62.706 62.300 -0.421 0.000 1.065 216 V CB -0.053 31.319 31.823 -0.752 0.000 0.717 216 V HN -0.066 nan 8.190 nan 0.000 0.467 217 F N 1.547 121.543 119.950 0.078 0.000 2.399 217 F HA 0.454 4.982 4.527 0.001 0.000 0.328 217 F C 0.602 176.459 175.800 0.095 0.000 1.084 217 F CA -1.367 56.676 58.000 0.072 0.000 1.053 217 F CB 0.358 39.392 39.000 0.058 0.000 1.209 217 F HN 0.170 nan 8.300 nan 0.000 0.502 218 N N 0.055 118.886 118.700 0.218 0.000 2.458 218 N HA 0.095 4.835 4.740 0.001 0.000 0.271 218 N C 0.154 175.713 175.510 0.082 0.000 1.210 218 N CA -0.577 52.547 53.050 0.124 0.000 0.978 218 N CB 0.274 38.808 38.487 0.079 0.000 1.206 218 N HN 0.631 nan 8.380 nan 0.000 0.536 219 N N -0.255 118.497 118.700 0.085 0.000 2.494 219 N HA -0.074 4.667 4.740 0.001 0.000 0.182 219 N C 0.822 176.358 175.510 0.042 0.000 1.076 219 N CA 0.124 53.231 53.050 0.095 0.000 0.908 219 N CB 0.130 38.669 38.487 0.087 0.000 0.967 219 N HN 0.358 nan 8.380 nan 0.000 0.449 220 V N 1.728 121.647 119.914 0.008 0.000 2.370 220 V HA -0.264 3.856 4.120 0.001 0.000 0.252 220 V C 2.320 178.389 176.094 -0.042 0.000 1.068 220 V CA 1.370 63.660 62.300 -0.016 0.000 1.061 220 V CB -0.380 31.430 31.823 -0.021 0.000 0.656 220 V HN 0.385 nan 8.190 nan 0.000 0.455 221 L N -0.401 120.753 121.223 -0.116 0.000 2.191 221 L HA -0.138 4.203 4.340 0.001 0.000 0.212 221 L C 2.649 179.533 176.870 0.023 0.000 1.103 221 L CA 1.234 55.971 54.840 -0.172 0.000 0.769 221 L CB -0.804 40.830 42.059 -0.708 0.000 0.908 221 L HN 0.383 nan 8.230 nan 0.000 0.438 222 A N 0.438 123.337 122.820 0.131 0.000 1.873 222 A HA -0.204 4.117 4.320 0.001 0.000 0.215 222 A C 2.549 180.361 177.584 0.379 0.000 1.186 222 A CA 2.020 54.288 52.037 0.386 0.000 0.616 222 A CB -0.628 18.515 19.000 0.238 0.000 0.823 222 A HN 0.489 nan 8.150 nan 0.000 0.442 223 S N -0.629 115.177 115.700 0.177 0.000 2.436 223 S HA -0.024 4.447 4.470 0.001 0.000 0.228 223 S C 1.791 176.398 174.600 0.010 0.000 1.014 223 S CA 1.146 59.411 58.200 0.109 0.000 0.950 223 S CB -0.221 63.013 63.200 0.056 0.000 0.784 223 S HN 0.551 nan 8.310 nan 0.000 0.504 224 K N -0.150 120.189 120.400 -0.103 0.000 2.103 224 K HA 0.042 4.363 4.320 0.001 0.000 0.204 224 K C -0.337 175.924 176.600 -0.565 0.000 1.052 224 K CA 0.958 56.993 56.287 -0.421 0.000 0.945 224 K CB -0.061 32.036 32.500 -0.672 0.000 0.722 224 K HN 0.490 nan 8.250 nan 0.000 0.443 225 Y N 0.077 120.487 120.300 0.184 0.000 2.511 225 Y HA 0.196 4.746 4.550 0.001 0.000 0.356 225 Y C -2.029 174.062 175.900 0.317 0.000 1.002 225 Y CA -2.574 55.679 58.100 0.255 0.000 1.127 225 Y CB 0.890 39.523 38.460 0.288 0.000 1.137 225 Y HN 0.025 nan 8.280 nan 0.000 0.652 226 P HA -0.198 nan 4.420 nan 0.000 0.222 226 P C 1.025 178.250 177.300 -0.125 0.000 1.147 226 P CA 1.423 64.524 63.100 0.002 0.000 0.790 226 P CB 0.447 32.131 31.700 -0.026 0.000 0.780 227 E N 0.947 121.184 120.200 0.062 0.000 2.409 227 E HA -0.095 4.256 4.350 0.001 0.000 0.198 227 E C 1.471 178.079 176.600 0.014 0.000 1.024 227 E CA 1.260 57.659 56.400 -0.002 0.000 0.861 227 E CB -0.832 28.866 29.700 -0.003 0.000 0.788 227 E HN 0.342 nan 8.360 nan 0.000 0.521 228 S N -0.146 115.687 115.700 0.221 0.000 2.593 228 S HA 0.174 4.644 4.470 0.001 0.000 0.217 228 S C 0.419 175.277 174.600 0.429 0.000 0.966 228 S CA -0.390 58.015 58.200 0.341 0.000 0.914 228 S CB -0.725 62.802 63.200 0.544 0.000 0.776 228 S HN 0.382 nan 8.310 nan 0.000 0.523 229 F N -1.151 118.906 119.950 0.178 0.000 2.741 229 F HA 0.677 5.205 4.527 0.001 0.000 0.313 229 F C -1.373 174.479 175.800 0.087 0.000 1.153 229 F CA -1.612 56.476 58.000 0.146 0.000 0.931 229 F CB 0.295 39.408 39.000 0.190 0.000 1.335 229 F HN -0.153 nan 8.300 nan 0.000 0.460 230 D N 3.236 123.712 120.400 0.127 0.000 2.343 230 D HA 0.287 4.928 4.640 0.001 0.000 0.255 230 D C -1.557 174.745 176.300 0.003 0.000 1.187 230 D CA -2.451 51.549 54.000 -0.000 0.000 0.875 230 D CB 1.535 42.367 40.800 0.054 0.000 1.136 230 D HN 0.374 nan 8.370 nan 0.000 0.469 231 P HA -0.102 nan 4.420 nan 0.000 0.228 231 P C 0.784 178.124 177.300 0.067 0.000 1.151 231 P CA 0.426 63.493 63.100 -0.054 0.000 0.770 231 P CB 0.324 31.962 31.700 -0.104 0.000 0.786 232 K N -0.518 119.908 120.400 0.043 0.000 2.418 232 K HA 0.104 4.424 4.320 0.001 0.000 0.195 232 K C 1.130 177.758 176.600 0.046 0.000 1.035 232 K CA 0.001 56.312 56.287 0.039 0.000 1.003 232 K CB -0.942 31.568 32.500 0.017 0.000 0.793 232 K HN 0.103 nan 8.250 nan 0.000 0.494 233 V N 3.205 123.163 119.914 0.072 0.000 2.599 233 V HA 0.078 4.199 4.120 0.001 0.000 0.300 233 V C -2.200 173.898 176.094 0.007 0.000 1.034 233 V CA -1.629 60.680 62.300 0.014 0.000 1.115 233 V CB 0.280 32.078 31.823 -0.042 0.000 0.934 233 V HN 0.235 nan 8.190 nan 0.000 0.485 234 P HA -0.015 nan 4.420 nan 0.000 0.264 234 P C 0.945 178.227 177.300 -0.030 0.000 1.183 234 P CA 0.234 63.324 63.100 -0.017 0.000 0.763 234 P CB 0.464 32.147 31.700 -0.028 0.000 0.807 235 E N 4.353 124.552 120.200 -0.001 0.000 2.114 235 E HA -0.370 3.981 4.350 0.001 0.000 0.199 235 E C 1.336 177.921 176.600 -0.024 0.000 1.008 235 E CA 1.907 58.308 56.400 0.003 0.000 0.810 235 E CB -0.313 29.402 29.700 0.025 0.000 0.739 235 E HN 0.482 nan 8.360 nan 0.000 0.456 236 N N 0.687 119.373 118.700 -0.023 0.000 2.453 236 N HA -0.161 4.580 4.740 0.001 0.000 0.183 236 N C 1.712 177.195 175.510 -0.045 0.000 1.041 236 N CA 0.958 53.994 53.050 -0.024 0.000 0.900 236 N CB -0.164 38.314 38.487 -0.016 0.000 0.961 236 N HN 0.369 nan 8.380 nan 0.000 0.443 237 L N 0.523 121.695 121.223 -0.085 0.000 2.616 237 L HA 0.264 4.605 4.340 0.001 0.000 0.229 237 L C 0.145 176.866 176.870 -0.249 0.000 1.110 237 L CA -0.136 54.625 54.840 -0.131 0.000 0.884 237 L CB 0.555 42.529 42.059 -0.142 0.000 1.115 237 L HN -0.106 nan 8.230 nan 0.000 0.481 238 V N 0.141 119.895 119.914 -0.266 0.000 2.406 238 V HA 0.112 4.232 4.120 0.001 0.000 0.272 238 V C -0.216 175.852 176.094 -0.043 0.000 1.043 238 V CA -0.648 61.411 62.300 -0.401 0.000 0.915 238 V CB 0.171 31.689 31.823 -0.509 0.000 0.988 238 V HN 0.259 nan 8.190 nan 0.000 0.466 239 Y N 3.407 123.837 120.300 0.216 0.000 2.993 239 Y HA -0.241 4.309 4.550 0.001 0.000 0.206 239 Y C 1.712 177.648 175.900 0.060 0.000 1.256 239 Y CA 0.901 59.079 58.100 0.129 0.000 0.808 239 Y CB -1.505 36.991 38.460 0.061 0.000 1.211 239 Y HN 0.857 nan 8.280 nan 0.000 0.417 240 S N -1.560 114.240 115.700 0.167 0.000 2.556 240 S HA 0.407 4.877 4.470 0.001 0.000 0.216 240 S C 1.227 175.863 174.600 0.059 0.000 0.970 240 S CA -0.006 58.243 58.200 0.083 0.000 0.912 240 S CB 0.467 63.688 63.200 0.036 0.000 0.790 240 S HN 0.667 nan 8.310 nan 0.000 0.504 241 G N 0.703 109.544 108.800 0.069 0.000 2.525 241 G HA2 0.558 4.519 3.960 0.001 0.000 0.287 241 G HA3 0.558 4.519 3.960 0.001 0.000 0.287 241 G C -0.411 174.496 174.900 0.012 0.000 1.350 241 G CA -0.732 44.370 45.100 0.003 0.000 1.039 241 G HN 0.431 nan 8.290 nan 0.000 0.513 245 L N 0.407 121.705 121.223 0.124 0.000 2.127 245 L HA -0.134 4.207 4.340 0.001 0.000 0.211 245 L C 2.101 179.076 176.870 0.176 0.000 1.089 245 L CA 1.806 56.677 54.840 0.051 0.000 0.757 245 L CB -0.456 41.505 42.059 -0.162 0.000 0.899 245 L HN 0.738 nan 8.230 nan 0.000 0.434 246 T N -5.502 109.107 114.554 0.091 0.000 3.105 246 T HA 0.113 4.463 4.350 0.001 0.000 0.253 246 T C 0.464 175.226 174.700 0.104 0.000 1.047 246 T CA -0.568 61.589 62.100 0.095 0.000 0.944 246 T CB -0.244 68.623 68.868 -0.001 0.000 1.016 246 T HN -0.031 nan 8.240 nan 0.000 0.544 247 D N 4.313 124.788 120.400 0.125 0.000 2.423 247 D HA 0.235 4.876 4.640 0.001 0.000 0.238 247 D C -2.013 174.363 176.300 0.126 0.000 1.142 247 D CA -1.371 52.696 54.000 0.111 0.000 0.884 247 D CB 1.094 41.965 40.800 0.118 0.000 1.199 247 D HN 0.245 nan 8.370 nan 0.000 0.438 248 P HA 0.192 nan 4.420 nan 0.000 0.276 248 P C -1.142 176.266 177.300 0.180 0.000 1.261 248 P CA -0.386 62.780 63.100 0.110 0.000 0.800 248 P CB 0.659 32.391 31.700 0.054 0.000 1.066 249 Y N 0.101 120.395 120.300 -0.008 0.000 2.433 249 Y HA 0.346 4.897 4.550 0.001 0.000 0.337 249 Y C -0.529 175.349 175.900 -0.037 0.000 1.026 249 Y CA -1.347 56.739 58.100 -0.023 0.000 1.037 249 Y CB 1.450 39.894 38.460 -0.027 0.000 1.245 249 Y HN 0.186 nan 8.280 nan 0.000 0.443 250 L N 5.955 126.896 121.223 -0.470 0.000 2.525 250 L HA 0.123 4.464 4.340 0.001 0.000 0.278 250 L C 0.749 177.503 176.870 -0.193 0.000 1.218 250 L CA 0.933 55.598 54.840 -0.292 0.000 0.878 250 L CB -0.140 41.715 42.059 -0.341 0.000 1.127 250 L HN 0.949 nan 8.230 nan 0.000 0.492 251 N N 1.634 120.262 118.700 -0.120 0.000 2.829 251 N HA -0.175 4.565 4.740 0.001 0.000 0.250 251 N C -0.919 174.514 175.510 -0.130 0.000 1.090 251 N CA 1.219 54.208 53.050 -0.101 0.000 0.781 251 N CB -1.165 37.273 38.487 -0.082 0.000 1.124 251 N HN 0.703 nan 8.380 nan 0.000 0.559 252 V N -3.576 116.262 119.914 -0.127 0.000 2.962 252 V HA 0.815 4.935 4.120 0.001 0.000 0.313 252 V C -1.777 174.204 176.094 -0.187 0.000 1.099 252 V CA -1.115 61.030 62.300 -0.258 0.000 0.971 252 V CB 1.979 33.723 31.823 -0.132 0.000 1.028 252 V HN -0.120 nan 8.190 nan 0.000 0.430 253 P HA 0.296 nan 4.420 nan 0.000 0.249 253 P C -0.003 177.288 177.300 -0.015 0.000 1.229 253 P CA 0.311 63.349 63.100 -0.104 0.000 0.788 253 P CB 0.146 31.789 31.700 -0.094 0.000 1.072 254 L N 0.461 121.694 121.223 0.016 0.000 2.330 254 L HA 0.352 4.693 4.340 0.001 0.000 0.271 254 L C 0.530 177.440 176.870 0.067 0.000 1.013 254 L CA -1.301 53.572 54.840 0.054 0.000 0.816 254 L CB 1.070 43.180 42.059 0.085 0.000 1.287 254 L HN -0.151 nan 8.230 nan 0.000 0.435 255 D N 0.876 121.322 120.400 0.076 0.000 2.398 255 D HA 0.180 4.821 4.640 0.001 0.000 0.247 255 D C 0.899 177.265 176.300 0.109 0.000 1.227 255 D CA -0.099 53.969 54.000 0.113 0.000 0.980 255 D CB 0.854 41.746 40.800 0.153 0.000 1.106 255 D HN 0.545 nan 8.370 nan 0.000 0.493 256 A N 0.251 123.165 122.820 0.157 0.000 1.902 256 A HA 0.004 4.325 4.320 0.001 0.000 0.217 256 A C 2.122 179.869 177.584 0.271 0.000 1.181 256 A CA 2.117 54.249 52.037 0.159 0.000 0.623 256 A CB -1.561 17.559 19.000 0.199 0.000 0.818 256 A HN 0.686 nan 8.150 nan 0.000 0.443 257 G N -0.388 108.572 108.800 0.266 0.000 2.421 257 G HA2 -0.203 3.757 3.960 0.001 0.000 0.216 257 G HA3 -0.203 3.757 3.960 0.001 0.000 0.216 257 G C 1.607 176.378 174.900 -0.215 0.000 1.171 257 G CA 0.998 46.123 45.100 0.041 0.000 0.775 257 G HN 0.419 nan 8.290 nan 0.000 0.543 258 K N -0.122 120.089 120.400 -0.314 0.000 2.217 258 K HA 0.084 4.404 4.320 0.001 0.000 0.202 258 K C 2.366 178.875 176.600 -0.151 0.000 1.051 258 K CA 0.313 56.391 56.287 -0.349 0.000 0.952 258 K CB -0.455 31.866 32.500 -0.298 0.000 0.736 258 K HN 0.326 nan 8.250 nan 0.000 0.453 259 L N 1.011 122.196 121.223 -0.063 0.000 2.017 259 L HA -0.150 4.190 4.340 0.001 0.000 0.208 259 L C 2.094 178.905 176.870 -0.098 0.000 1.073 259 L CA 1.406 56.218 54.840 -0.046 0.000 0.745 259 L CB -0.382 41.645 42.059 -0.052 0.000 0.894 259 L HN -0.168 nan 8.230 nan 0.000 0.432 260 V N -0.574 119.303 119.914 -0.063 0.000 2.515 260 V HA -0.245 3.876 4.120 0.001 0.000 0.250 260 V C 2.407 178.467 176.094 -0.056 0.000 1.058 260 V CA 1.604 63.876 62.300 -0.046 0.000 1.064 260 V CB -0.511 31.381 31.823 0.115 0.000 0.675 260 V HN 0.405 nan 8.190 nan 0.000 0.461 261 L N -0.228 120.933 121.223 -0.104 0.000 2.376 261 L HA 0.018 4.359 4.340 0.001 0.000 0.219 261 L C 1.227 178.026 176.870 -0.119 0.000 1.133 261 L CA 0.084 54.841 54.840 -0.138 0.000 0.816 261 L CB -0.441 41.467 42.059 -0.252 0.000 0.933 261 L HN 0.207 nan 8.230 nan 0.000 0.449 262 S N 1.184 116.816 115.700 -0.114 0.000 4.004 262 S HA -0.072 4.398 4.470 0.001 0.000 0.480 262 S C -2.113 172.439 174.600 -0.080 0.000 1.098 262 S CA -0.666 57.471 58.200 -0.106 0.000 1.033 262 S CB -0.498 62.628 63.200 -0.123 0.000 0.714 262 S HN 0.051 nan 8.310 nan 0.000 0.501 263 P HA 0.069 nan 4.420 nan 0.000 0.268 263 P C -0.068 177.209 177.300 -0.038 0.000 1.204 263 P CA -0.062 63.008 63.100 -0.050 0.000 0.768 263 P CB 0.267 31.937 31.700 -0.049 0.000 0.842 264 T N 4.149 118.701 114.554 -0.003 0.000 2.822 264 T HA -0.060 4.290 4.350 0.001 0.000 0.288 264 T C 0.668 175.350 174.700 -0.029 0.000 0.991 264 T CA 0.215 62.327 62.100 0.020 0.000 1.176 264 T CB -0.181 68.728 68.868 0.069 0.000 0.951 264 T HN 0.341 nan 8.240 nan 0.000 0.526 265 R N 2.766 123.220 120.500 -0.076 0.000 2.489 265 R HA 0.141 4.482 4.340 0.001 0.000 0.287 265 R C 0.336 176.484 176.300 -0.252 0.000 1.053 265 R CA -0.084 55.897 56.100 -0.199 0.000 1.036 265 R CB 0.403 30.494 30.300 -0.348 0.000 0.966 265 R HN 0.570 nan 8.270 nan 0.000 0.432 266 T N 3.384 117.825 114.554 -0.189 0.000 2.845 266 T HA 0.223 4.574 4.350 0.001 0.000 0.288 266 T C 0.027 174.527 174.700 -0.333 0.000 0.980 266 T CA -0.391 61.585 62.100 -0.207 0.000 1.071 266 T CB 0.464 69.239 68.868 -0.155 0.000 0.941 266 T HN 0.613 nan 8.240 nan 0.000 0.487 267 Y N 2.854 123.065 120.300 -0.148 0.000 2.485 267 Y HA 0.369 4.920 4.550 0.001 0.000 0.260 267 Y C 2.138 177.841 175.900 -0.327 0.000 1.173 267 Y CA -0.077 57.892 58.100 -0.218 0.000 1.252 267 Y CB -0.288 38.033 38.460 -0.233 0.000 1.123 267 Y HN 0.801 nan 8.280 nan 0.000 0.524 268 A N 1.096 123.782 122.820 -0.224 0.000 1.908 268 A HA -0.121 4.199 4.320 0.001 0.000 0.218 268 A C -0.260 177.114 177.584 -0.349 0.000 1.181 268 A CA 1.461 53.343 52.037 -0.259 0.000 0.627 268 A CB -1.489 17.372 19.000 -0.233 0.000 0.818 268 A HN 0.248 nan 8.150 nan 0.000 0.445 269 P HA -0.037 nan 4.420 nan 0.000 0.217 269 P C 0.899 177.783 177.300 -0.695 0.000 1.150 269 P CA 0.459 63.179 63.100 -0.633 0.000 0.832 269 P CB -0.078 30.985 31.700 -1.062 0.000 0.787 273 E N 1.197 121.482 120.200 0.142 0.000 2.107 273 E HA 0.115 4.465 4.350 0.001 0.000 0.191 273 E C 1.654 178.375 176.600 0.201 0.000 0.982 273 E CA 1.773 58.322 56.400 0.247 0.000 0.809 273 E CB -0.066 29.848 29.700 0.356 0.000 0.756 273 E HN 0.484 nan 8.360 nan 0.000 0.459 274 I N 0.175 120.826 120.570 0.135 0.000 2.226 274 I HA -0.266 3.904 4.170 0.001 0.000 0.245 274 I C 2.134 178.342 176.117 0.152 0.000 1.100 274 I CA 1.055 62.456 61.300 0.169 0.000 1.374 274 I CB -0.254 37.777 38.000 0.051 0.000 1.057 274 I HN 0.161 nan 8.210 nan 0.000 0.413 275 I N -0.330 120.268 120.570 0.045 0.000 2.286 275 I HA -0.311 3.859 4.170 0.001 0.000 0.248 275 I C 2.604 178.723 176.117 0.003 0.000 1.115 275 I CA 1.129 62.426 61.300 -0.006 0.000 1.392 275 I CB -0.682 37.267 38.000 -0.085 0.000 1.065 275 I HN 0.291 nan 8.210 nan 0.000 0.418 276 H N 0.984 120.046 119.070 -0.013 0.000 2.353 276 H HA -0.162 4.394 4.556 0.001 0.000 0.298 276 H C 2.132 177.410 175.328 -0.084 0.000 1.103 276 H CA 1.443 57.470 56.048 -0.035 0.000 1.293 276 H CB 0.101 29.852 29.762 -0.018 0.000 1.372 276 H HN 0.404 nan 8.280 nan 0.000 0.501 277 Q N -0.757 119.055 119.800 0.020 0.000 2.339 277 Q HA -0.018 4.323 4.340 0.001 0.000 0.205 277 Q C 0.542 176.192 176.000 -0.584 0.000 0.925 277 Q CA 0.657 56.292 55.803 -0.279 0.000 0.898 277 Q CB 0.404 28.942 28.738 -0.333 0.000 1.013 277 Q HN 0.554 nan 8.270 nan 0.000 0.504 278 Y N -0.054 120.227 120.300 -0.030 0.000 2.738 278 Y HA 0.276 4.826 4.550 0.001 0.000 0.249 278 Y C 0.070 175.909 175.900 -0.101 0.000 1.153 278 Y CA -0.849 57.190 58.100 -0.102 0.000 1.165 278 Y CB 0.620 39.016 38.460 -0.106 0.000 1.235 278 Y HN -0.180 nan 8.280 nan 0.000 0.559 279 K N 0.620 121.021 120.400 0.002 0.000 2.511 279 K HA 0.249 4.570 4.320 0.001 0.000 0.280 279 K C 1.324 177.912 176.600 -0.020 0.000 1.008 279 K CA 1.631 57.907 56.287 -0.017 0.000 1.050 279 K CB -0.046 32.429 32.500 -0.041 0.000 0.889 279 K HN 0.587 nan 8.250 nan 0.000 0.484 280 G N 3.561 112.351 108.800 -0.018 0.000 2.217 280 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 280 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 280 G C 0.567 175.467 174.900 -0.000 0.000 0.990 280 G CA 0.530 45.623 45.100 -0.011 0.000 0.627 280 G HN 0.680 nan 8.290 nan 0.000 0.522 281 K N -0.584 119.811 120.400 -0.009 0.000 2.358 281 K HA 0.401 4.721 4.320 0.001 0.000 0.200 281 K C 0.045 176.661 176.600 0.026 0.000 1.030 281 K CA -0.220 56.056 56.287 -0.017 0.000 1.097 281 K CB 0.518 32.887 32.500 -0.218 0.000 0.862 281 K HN 0.255 nan 8.250 nan 0.000 0.534 282 L N 1.964 123.200 121.223 0.022 0.000 2.282 282 L HA 0.098 4.438 4.340 0.001 0.000 0.287 282 L C 0.623 177.519 176.870 0.044 0.000 1.075 282 L CA 0.266 55.126 54.840 0.032 0.000 0.839 282 L CB 0.934 42.996 42.059 0.005 0.000 1.219 282 L HN -0.039 nan 8.230 nan 0.000 0.434 283 D N 1.829 122.278 120.400 0.081 0.000 2.234 283 D HA 0.125 4.766 4.640 0.001 0.000 0.205 283 D C 0.917 177.255 176.300 0.064 0.000 0.962 283 D CA 0.823 54.869 54.000 0.077 0.000 0.855 283 D CB 0.589 41.450 40.800 0.102 0.000 0.951 283 D HN 0.605 nan 8.370 nan 0.000 0.500 284 G N -1.081 107.785 108.800 0.109 0.000 2.698 284 G HA2 0.514 4.475 3.960 0.001 0.000 0.293 284 G HA3 0.514 4.475 3.960 0.001 0.000 0.293 284 G C -1.730 173.242 174.900 0.121 0.000 1.437 284 G CA -0.457 44.678 45.100 0.058 0.000 0.852 284 G HN -0.086 nan 8.290 nan 0.000 0.499 285 V N 0.217 120.123 119.914 -0.013 0.000 2.668 285 V HA 0.647 4.767 4.120 0.001 0.000 0.304 285 V C -0.650 175.281 176.094 -0.271 0.000 1.071 285 V CA -0.724 61.524 62.300 -0.087 0.000 0.894 285 V CB 1.734 33.445 31.823 -0.186 0.000 1.008 285 V HN 0.703 nan 8.190 nan 0.000 0.425 286 V N 3.546 123.352 119.914 -0.179 0.000 2.483 286 V HA 0.388 4.509 4.120 0.001 0.000 0.297 286 V C -0.260 175.707 176.094 -0.213 0.000 1.027 286 V CA -0.603 61.536 62.300 -0.268 0.000 0.855 286 V CB 1.704 33.607 31.823 0.134 0.000 0.995 286 V HN 0.976 nan 8.190 nan 0.000 0.424 287 H N 4.367 123.100 119.070 -0.561 0.000 2.723 287 H HA 0.173 4.729 4.556 0.001 0.000 0.294 287 H C -0.411 174.989 175.328 0.121 0.000 1.079 287 H CA -0.679 55.259 56.048 -0.183 0.000 1.411 287 H CB 0.859 30.519 29.762 -0.169 0.000 1.439 287 H HN 0.756 nan 8.280 nan 0.000 0.474 288 C N 6.239 125.580 119.300 0.069 0.000 2.861 288 C HA 0.073 4.534 4.460 0.001 0.000 0.542 288 C C 1.646 176.592 174.990 -0.072 0.000 1.074 288 C CA -0.152 58.881 59.018 0.024 0.000 1.232 288 C CB -2.323 25.408 27.740 -0.014 0.000 1.433 288 C HN 0.790 nan 8.230 nan 0.000 0.606 289 S N 1.550 117.137 115.700 -0.189 0.000 2.907 289 S HA 0.369 4.839 4.470 0.001 0.000 0.166 289 S C 1.041 175.611 174.600 -0.051 0.000 0.956 289 S CA 0.373 58.453 58.200 -0.201 0.000 1.531 289 S CB -0.782 62.177 63.200 -0.402 0.000 0.573 289 S HN 0.613 nan 8.310 nan 0.000 0.488 290 G N -0.016 108.772 108.800 -0.021 0.000 2.254 290 G HA2 0.425 4.386 3.960 0.001 0.000 0.253 290 G HA3 0.425 4.386 3.960 0.001 0.000 0.253 290 G C 0.989 175.911 174.900 0.038 0.000 1.246 290 G CA -0.009 45.087 45.100 -0.007 0.000 0.946 290 G HN 1.862 nan 8.290 nan 0.000 0.474 291 G N 1.262 110.066 108.800 0.007 0.000 2.176 291 G HA2 0.134 4.094 3.960 0.001 0.000 0.232 291 G HA3 0.134 4.094 3.960 0.001 0.000 0.232 291 G C 1.515 176.403 174.900 -0.019 0.000 0.986 291 G CA 0.687 45.803 45.100 0.026 0.000 0.643 291 G HN 2.560 nan 8.290 nan 0.000 0.522 292 G N 0.046 108.830 108.800 -0.026 0.000 2.634 292 G HA2 -0.315 3.645 3.960 0.001 0.000 0.309 292 G HA3 -0.315 3.645 3.960 0.001 0.000 0.309 292 G C 0.926 175.815 174.900 -0.018 0.000 1.265 292 G CA 1.197 46.278 45.100 -0.031 0.000 0.998 292 G HN 1.074 nan 8.290 nan 0.000 0.551 293 Q N 1.086 120.878 119.800 -0.013 0.000 2.515 293 Q HA 0.026 4.367 4.340 0.001 0.000 0.212 293 Q C 2.587 178.537 176.000 -0.084 0.000 0.970 293 Q CA 1.859 57.648 55.803 -0.022 0.000 0.941 293 Q CB -0.282 28.476 28.738 0.032 0.000 0.998 293 Q HN 0.932 nan 8.270 nan 0.000 0.518 294 T N -4.367 110.098 114.554 -0.148 0.000 3.040 294 T HA 0.148 4.499 4.350 0.001 0.000 0.250 294 T C 1.561 176.169 174.700 -0.153 0.000 1.058 294 T CA -0.155 61.797 62.100 -0.247 0.000 0.988 294 T CB 0.302 68.914 68.868 -0.427 0.000 0.993 294 T HN 0.069 nan 8.240 nan 0.000 0.519 295 K N 0.967 121.362 120.400 -0.009 0.000 2.152 295 K HA -0.057 4.264 4.320 0.001 0.000 0.206 295 K C 2.125 178.858 176.600 0.221 0.000 1.048 295 K CA 1.204 57.574 56.287 0.138 0.000 0.933 295 K CB -0.537 32.133 32.500 0.284 0.000 0.721 295 K HN 0.251 nan 8.250 nan 0.000 0.447 296 V N 1.646 121.691 119.914 0.219 0.000 2.453 296 V HA -0.246 3.874 4.120 0.001 0.000 0.252 296 V C 1.867 178.047 176.094 0.143 0.000 1.068 296 V CA 1.649 64.111 62.300 0.271 0.000 1.070 296 V CB -0.252 31.681 31.823 0.183 0.000 0.664 296 V HN 0.358 nan 8.190 nan 0.000 0.461 297 L N -0.611 120.574 121.223 -0.063 0.000 2.191 297 L HA -0.149 4.191 4.340 0.001 0.000 0.212 297 L C 2.474 179.194 176.870 -0.250 0.000 1.103 297 L CA 1.358 56.102 54.840 -0.161 0.000 0.769 297 L CB -0.945 40.983 42.059 -0.218 0.000 0.908 297 L HN 0.459 nan 8.230 nan 0.000 0.438 298 H N -0.919 118.007 119.070 -0.239 0.000 2.518 298 H HA -0.071 4.486 4.556 0.001 0.000 0.289 298 H C 1.255 176.054 175.328 -0.882 0.000 1.051 298 H CA 1.079 56.763 56.048 -0.607 0.000 1.280 298 H CB 0.007 29.275 29.762 -0.823 0.000 1.380 298 H HN 0.352 nan 8.280 nan 0.000 0.566 299 F N -0.193 119.801 119.950 0.073 0.000 2.706 299 F HA 0.142 4.670 4.527 0.001 0.000 0.313 299 F C 1.258 177.054 175.800 -0.007 0.000 1.096 299 F CA -0.174 57.849 58.000 0.040 0.000 1.219 299 F CB 0.482 39.522 39.000 0.065 0.000 1.051 299 F HN -0.053 nan 8.300 nan 0.000 0.568 300 T N -2.611 111.981 114.554 0.063 0.000 2.773 300 T HA 0.749 5.099 4.350 0.001 0.000 0.278 300 T C -0.945 173.763 174.700 0.013 0.000 1.011 300 T CA -0.471 61.647 62.100 0.030 0.000 1.014 300 T CB 2.643 71.513 68.868 0.004 0.000 1.293 300 T HN 0.021 nan 8.240 nan 0.000 0.554 301 D N -1.539 118.871 120.400 0.017 0.000 2.825 301 D HA 0.545 5.185 4.640 0.001 0.000 0.327 301 D C 0.923 177.237 176.300 0.024 0.000 1.277 301 D CA -0.335 53.675 54.000 0.017 0.000 0.950 301 D CB 0.507 41.319 40.800 0.019 0.000 1.438 301 D HN 0.717 nan 8.370 nan 0.000 0.526 302 A N -0.812 122.021 122.820 0.021 0.000 2.216 302 A HA 0.068 4.388 4.320 0.001 0.000 0.214 302 A C 1.675 179.276 177.584 0.029 0.000 1.160 302 A CA 1.803 53.854 52.037 0.024 0.000 0.725 302 A CB -1.236 17.774 19.000 0.016 0.000 0.784 302 A HN 0.675 nan 8.150 nan 0.000 0.472 303 T N -2.504 112.068 114.554 0.030 0.000 3.148 303 T HA 0.153 4.503 4.350 0.001 0.000 0.253 303 T C 0.710 175.438 174.700 0.046 0.000 1.134 303 T CA 0.929 63.049 62.100 0.033 0.000 1.051 303 T CB -0.713 68.173 68.868 0.029 0.000 0.959 303 T HN 0.568 nan 8.240 nan 0.000 0.525 304 T N -1.342 113.247 114.554 0.059 0.000 2.896 304 T HA 0.440 4.791 4.350 0.001 0.000 0.297 304 T C -1.388 173.397 174.700 0.142 0.000 1.108 304 T CA -0.982 61.168 62.100 0.083 0.000 1.004 304 T CB 2.021 70.926 68.868 0.061 0.000 1.159 304 T HN 0.386 nan 8.240 nan 0.000 0.499 305 H N 1.102 120.192 119.070 0.034 0.000 2.589 305 H HA 0.559 5.115 4.556 0.001 0.000 0.335 305 H C -1.110 174.251 175.328 0.054 0.000 1.019 305 H CA -0.991 55.081 56.048 0.039 0.000 1.213 305 H CB 0.906 30.685 29.762 0.030 0.000 1.472 305 H HN 0.538 nan 8.280 nan 0.000 0.508 306 I N 7.010 127.505 120.570 -0.124 0.000 2.336 306 I HA 0.212 4.382 4.170 0.001 0.000 0.292 306 I C -0.160 175.762 176.117 -0.325 0.000 0.991 306 I CA -0.550 60.669 61.300 -0.133 0.000 1.227 306 I CB 1.494 39.524 38.000 0.049 0.000 1.366 306 I HN 0.458 nan 8.210 nan 0.000 0.466 307 I N 6.893 127.299 120.570 -0.274 0.000 2.389 307 I HA 0.304 4.474 4.170 0.001 0.000 0.288 307 I C -0.329 175.718 176.117 -0.117 0.000 0.999 307 I CA -0.621 60.538 61.300 -0.235 0.000 1.129 307 I CB 1.211 39.067 38.000 -0.239 0.000 1.288 307 I HN 0.456 nan 8.210 nan 0.000 0.444 308 K N 5.489 125.839 120.400 -0.083 0.000 2.484 308 K HA 0.213 4.534 4.320 0.001 0.000 0.226 308 K C -0.596 175.955 176.600 -0.081 0.000 1.031 308 K CA -0.387 55.857 56.287 -0.072 0.000 1.026 308 K CB 0.830 33.308 32.500 -0.036 0.000 1.412 308 K HN 0.557 nan 8.250 nan 0.000 0.492 309 D N 0.139 120.485 120.400 -0.090 0.000 2.479 309 D HA -0.007 4.634 4.640 0.001 0.000 0.218 309 D C 0.005 176.249 176.300 -0.093 0.000 1.177 309 D CA -0.183 53.767 54.000 -0.084 0.000 0.830 309 D CB 0.196 40.950 40.800 -0.076 0.000 1.014 309 D HN 0.203 nan 8.370 nan 0.000 0.503 310 N N 0.587 119.218 118.700 -0.115 0.000 2.646 310 N HA 0.187 4.927 4.740 0.001 0.000 0.296 310 N C -0.812 174.589 175.510 -0.182 0.000 1.886 310 N CA -0.296 52.666 53.050 -0.147 0.000 0.855 310 N CB 0.143 38.523 38.487 -0.178 0.000 1.336 310 N HN 0.022 nan 8.380 nan 0.000 0.496 311 L N 0.547 121.721 121.223 -0.083 0.000 2.479 311 L HA 0.265 4.605 4.340 0.001 0.000 0.270 311 L C 0.569 177.427 176.870 -0.020 0.000 1.236 311 L CA -0.229 54.620 54.840 0.016 0.000 0.823 311 L CB 0.194 42.349 42.059 0.160 0.000 1.098 311 L HN 0.128 nan 8.230 nan 0.000 0.500 312 F N 0.134 120.165 119.950 0.136 0.000 2.545 312 F HA -0.033 4.495 4.527 0.001 0.000 0.348 312 F C 1.003 176.887 175.800 0.141 0.000 1.163 312 F CA -0.080 58.022 58.000 0.170 0.000 1.331 312 F CB 0.029 39.220 39.000 0.318 0.000 1.138 312 F HN 0.425 nan 8.300 nan 0.000 0.602 313 D N 1.096 121.679 120.400 0.304 0.000 2.449 313 D HA 0.037 4.678 4.640 0.001 0.000 0.236 313 D C -0.246 176.149 176.300 0.158 0.000 1.149 313 D CA 0.029 54.132 54.000 0.173 0.000 0.878 313 D CB 0.711 41.596 40.800 0.141 0.000 1.198 313 D HN 0.046 nan 8.370 nan 0.000 0.446 314 V N 4.594 124.557 119.914 0.081 0.000 2.493 314 V HA 0.049 4.170 4.120 0.001 0.000 0.292 314 V C -1.749 174.375 176.094 0.051 0.000 1.016 314 V CA -0.934 61.419 62.300 0.089 0.000 1.097 314 V CB 0.169 32.027 31.823 0.058 0.000 0.947 314 V HN 0.437 nan 8.190 nan 0.000 0.479 315 P HA 0.203 nan 4.420 nan 0.000 0.272 315 P C -2.039 175.235 177.300 -0.043 0.000 1.230 315 P CA -1.582 61.384 63.100 -0.223 0.000 0.788 315 P CB 0.098 31.517 31.700 -0.469 0.000 0.949 316 P HA -0.195 nan 4.420 nan 0.000 0.216 316 P C 1.552 178.820 177.300 -0.054 0.000 1.157 316 P CA 1.024 64.194 63.100 0.117 0.000 0.880 316 P CB -0.249 31.573 31.700 0.202 0.000 0.791 317 L N -1.620 119.464 121.223 -0.232 0.000 2.043 317 L HA -0.171 4.169 4.340 0.001 0.000 0.212 317 L C 2.012 178.541 176.870 -0.568 0.000 1.075 317 L CA 2.039 56.580 54.840 -0.498 0.000 0.752 317 L CB -1.379 40.282 42.059 -0.664 0.000 0.891 317 L HN -0.137 nan 8.230 nan 0.000 0.432 318 F N -0.649 119.210 119.950 -0.152 0.000 2.512 318 F HA -0.004 4.523 4.527 0.001 0.000 0.296 318 F C 2.499 178.265 175.800 -0.057 0.000 1.110 318 F CA 0.729 58.630 58.000 -0.165 0.000 1.446 318 F CB -0.692 38.251 39.000 -0.095 0.000 1.092 318 F HN 0.184 nan 8.300 nan 0.000 0.554 319 Q N -0.147 119.745 119.800 0.154 0.000 2.084 319 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 319 Q C 2.240 178.270 176.000 0.051 0.000 0.978 319 Q CA 1.591 57.506 55.803 0.187 0.000 0.844 319 Q CB -0.511 28.358 28.738 0.217 0.000 0.898 319 Q HN 0.384 nan 8.270 nan 0.000 0.426 320 L N 0.685 121.851 121.223 -0.096 0.000 2.017 320 L HA -0.157 4.184 4.340 0.001 0.000 0.208 320 L C 1.990 178.715 176.870 -0.242 0.000 1.073 320 L CA 1.614 56.305 54.840 -0.249 0.000 0.745 320 L CB -0.335 41.334 42.059 -0.650 0.000 0.894 320 L HN 0.183 nan 8.230 nan 0.000 0.432 321 I N -0.742 119.660 120.570 -0.279 0.000 2.179 321 I HA -0.277 3.893 4.170 0.001 0.000 0.242 321 I C 2.608 178.588 176.117 -0.227 0.000 1.088 321 I CA 1.357 62.489 61.300 -0.281 0.000 1.357 321 I CB -0.534 37.223 38.000 -0.405 0.000 1.051 321 I HN 0.458 nan 8.210 nan 0.000 0.409 322 Q N 1.194 120.858 119.800 -0.226 0.000 2.084 322 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 322 Q C 2.190 178.030 176.000 -0.266 0.000 0.978 322 Q CA 2.169 57.766 55.803 -0.343 0.000 0.844 322 Q CB -0.460 27.889 28.738 -0.649 0.000 0.898 322 Q HN 0.558 nan 8.270 nan 0.000 0.426 323 G N 0.434 109.138 108.800 -0.160 0.000 2.408 323 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 323 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 323 G C 1.399 176.242 174.900 -0.095 0.000 1.150 323 G CA 0.438 45.481 45.100 -0.096 0.000 0.776 323 G HN 0.299 nan 8.290 nan 0.000 0.542 324 Q N 0.768 120.499 119.800 -0.116 0.000 2.163 324 Q HA -0.030 4.311 4.340 0.001 0.000 0.198 324 Q C 2.934 178.879 176.000 -0.092 0.000 0.954 324 Q CA 1.453 57.193 55.803 -0.106 0.000 0.851 324 Q CB -0.199 28.451 28.738 -0.148 0.000 0.928 324 Q HN 0.633 nan 8.270 nan 0.000 0.459 325 S N -0.175 115.462 115.700 -0.106 0.000 2.496 325 S HA -0.046 4.425 4.470 0.001 0.000 0.224 325 S C 0.491 175.038 174.600 -0.089 0.000 0.996 325 S CA 0.449 58.603 58.200 -0.077 0.000 0.927 325 S CB -0.222 62.945 63.200 -0.055 0.000 0.774 325 S HN 0.413 nan 8.310 nan 0.000 0.524 326 N N 1.019 119.644 118.700 -0.125 0.000 2.696 326 N HA -0.134 4.607 4.740 0.001 0.000 0.249 326 N C -0.944 174.467 175.510 -0.166 0.000 1.090 326 N CA 1.094 54.058 53.050 -0.142 0.000 0.716 326 N CB -1.936 36.498 38.487 -0.088 0.000 1.020 326 N HN 0.410 nan 8.380 nan 0.000 0.548 327 T N 1.382 115.818 114.554 -0.196 0.000 2.851 327 T HA 0.283 4.633 4.350 0.001 0.000 0.298 327 T C -2.068 172.462 174.700 -0.283 0.000 0.977 327 T CA -0.876 61.123 62.100 -0.169 0.000 1.126 327 T CB 0.935 69.746 68.868 -0.094 0.000 0.916 327 T HN -0.048 nan 8.240 nan 0.000 0.529 328 P HA 0.064 nan 4.420 nan 0.000 0.269 328 P C 0.072 177.220 177.300 -0.254 0.000 1.209 328 P CA -0.278 62.689 63.100 -0.221 0.000 0.776 328 P CB 0.515 32.162 31.700 -0.089 0.000 0.876 329 W N 1.059 122.274 121.300 -0.142 0.000 2.342 329 W HA -0.162 4.498 4.660 0.001 0.000 0.297 329 W C 2.299 178.555 176.519 -0.438 0.000 1.213 329 W CA 1.114 58.300 57.345 -0.266 0.000 1.251 329 W CB -0.649 28.772 29.460 -0.064 0.000 1.136 329 W HN 0.505 nan 8.180 nan 0.000 0.526 330 E N 0.958 120.866 120.200 -0.488 0.000 2.130 330 E HA -0.240 4.110 4.350 0.001 0.000 0.196 330 E C 1.212 177.847 176.600 0.058 0.000 0.998 330 E CA 1.180 57.337 56.400 -0.405 0.000 0.806 330 E CB -0.092 29.382 29.700 -0.377 0.000 0.738 330 E HN 0.320 nan 8.360 nan 0.000 0.459 334 K N 0.244 120.668 120.400 0.039 0.000 2.296 334 K HA 0.112 4.433 4.320 0.001 0.000 0.200 334 K C 1.304 177.838 176.600 -0.112 0.000 1.048 334 K CA 1.473 57.732 56.287 -0.047 0.000 0.966 334 K CB 0.425 32.926 32.500 0.001 0.000 0.754 334 K HN 0.123 nan 8.250 nan 0.000 0.466 335 V N 0.082 119.872 119.914 -0.206 0.000 2.908 335 V HA 0.107 4.227 4.120 0.001 0.000 0.240 335 V C 0.355 176.123 176.094 -0.544 0.000 1.117 335 V CA 0.661 62.675 62.300 -0.476 0.000 1.133 335 V CB 0.035 31.372 31.823 -0.810 0.000 0.857 335 V HN -0.012 nan 8.190 nan 0.000 0.478 336 F N 1.029 120.921 119.950 -0.097 0.000 2.556 336 F HA 0.496 5.023 4.527 0.001 0.000 0.327 336 F C 0.560 176.198 175.800 -0.271 0.000 1.059 336 F CA -1.539 56.356 58.000 -0.175 0.000 0.953 336 F CB 0.643 39.442 39.000 -0.334 0.000 1.227 336 F HN 0.145 nan 8.300 nan 0.000 0.478 340 H N -0.956 118.239 119.070 0.209 0.000 2.865 340 H HA 0.592 5.149 4.556 0.001 0.000 0.362 340 H C -0.488 174.957 175.328 0.195 0.000 1.114 340 H CA -0.840 55.307 56.048 0.165 0.000 1.208 340 H CB 1.711 31.607 29.762 0.225 0.000 1.727 340 H HN 0.011 nan 8.280 nan 0.000 0.534 341 R N 1.751 122.416 120.500 0.275 0.000 2.437 341 R HA 0.239 4.579 4.340 0.001 0.000 0.257 341 R C -0.714 175.640 176.300 0.091 0.000 0.927 341 R CA -0.225 56.016 56.100 0.235 0.000 1.078 341 R CB 0.643 31.212 30.300 0.448 0.000 1.161 341 R HN 0.483 nan 8.270 nan 0.000 0.529 342 L N 1.422 122.546 121.223 -0.164 0.000 2.408 342 L HA 0.365 4.706 4.340 0.001 0.000 0.268 342 L C -1.377 175.581 176.870 0.146 0.000 0.986 342 L CA -0.399 54.287 54.840 -0.257 0.000 0.820 342 L CB 1.816 43.307 42.059 -0.947 0.000 1.303 342 L HN 0.099 nan 8.230 nan 0.000 0.411 343 E N 4.708 124.993 120.200 0.142 0.000 2.314 343 E HA 0.615 4.966 4.350 0.001 0.000 0.272 343 E C -1.484 175.160 176.600 0.073 0.000 0.884 343 E CA -0.812 55.663 56.400 0.125 0.000 0.753 343 E CB 2.466 32.233 29.700 0.112 0.000 1.213 343 E HN 0.501 nan 8.360 nan 0.000 0.432 344 I N 2.438 123.020 120.570 0.021 0.000 2.465 344 I HA 0.287 4.458 4.170 0.001 0.000 0.291 344 I C -1.205 174.826 176.117 -0.143 0.000 1.014 344 I CA -1.119 60.207 61.300 0.043 0.000 1.093 344 I CB 1.274 39.352 38.000 0.130 0.000 1.267 344 I HN 0.541 nan 8.210 nan 0.000 0.431 345 Y N 4.212 124.513 120.300 0.002 0.000 2.341 345 Y HA 0.545 5.095 4.550 0.001 0.000 0.340 345 Y C 0.529 176.434 175.900 0.008 0.000 0.997 345 Y CA -0.174 57.926 58.100 -0.000 0.000 1.149 345 Y CB 1.628 40.093 38.460 0.007 0.000 1.171 345 Y HN 0.456 nan 8.280 nan 0.000 0.494 346 T N 1.823 116.423 114.554 0.076 0.000 2.769 346 T HA 0.192 4.542 4.350 0.001 0.000 0.306 346 T C -1.536 173.195 174.700 0.050 0.000 1.400 346 T CA -0.871 61.282 62.100 0.088 0.000 1.007 346 T CB 1.207 70.117 68.868 0.071 0.000 1.392 346 T HN 0.589 nan 8.240 nan 0.000 0.500 347 D N 0.716 121.163 120.400 0.079 0.000 2.399 347 D HA 0.509 5.150 4.640 0.001 0.000 0.241 347 D C 1.420 177.621 176.300 -0.164 0.000 1.133 347 D CA 0.670 54.632 54.000 -0.064 0.000 0.890 347 D CB 0.968 41.681 40.800 -0.144 0.000 1.201 347 D HN 0.641 nan 8.370 nan 0.000 0.432 348 A N 3.316 126.047 122.820 -0.148 0.000 1.986 348 A HA -0.188 4.133 4.320 0.001 0.000 0.220 348 A C 2.124 179.591 177.584 -0.194 0.000 1.171 348 A CA 2.114 54.062 52.037 -0.147 0.000 0.640 348 A CB -1.046 17.888 19.000 -0.110 0.000 0.811 348 A HN 0.677 nan 8.150 nan 0.000 0.451 349 A N -1.316 121.320 122.820 -0.307 0.000 2.070 349 A HA -0.161 4.159 4.320 0.001 0.000 0.220 349 A C 1.794 179.206 177.584 -0.286 0.000 1.159 349 A CA 1.568 53.413 52.037 -0.320 0.000 0.656 349 A CB -0.689 18.079 19.000 -0.387 0.000 0.800 349 A HN 0.701 nan 8.150 nan 0.000 0.453 350 H N -1.384 117.654 119.070 -0.053 0.000 2.575 350 H HA 0.390 4.946 4.556 0.001 0.000 0.267 350 H C 2.226 177.402 175.328 -0.253 0.000 0.966 350 H CA 0.537 56.487 56.048 -0.163 0.000 1.165 350 H CB -0.405 29.175 29.762 -0.303 0.000 1.433 350 H HN 0.509 nan 8.280 nan 0.000 0.544 351 A N 1.557 124.319 122.820 -0.098 0.000 1.877 351 A HA -0.141 4.180 4.320 0.001 0.000 0.216 351 A C 2.198 179.739 177.584 -0.073 0.000 1.186 351 A CA 1.282 53.254 52.037 -0.109 0.000 0.620 351 A CB -0.019 18.906 19.000 -0.125 0.000 0.822 351 A HN 0.170 nan 8.150 nan 0.000 0.443 352 E N 0.309 120.486 120.200 -0.039 0.000 2.106 352 E HA -0.043 4.307 4.350 0.001 0.000 0.192 352 E C 1.498 178.129 176.600 0.050 0.000 0.984 352 E CA 0.665 57.063 56.400 -0.003 0.000 0.806 352 E CB -0.910 28.791 29.700 0.001 0.000 0.750 352 E HN 0.525 nan 8.360 nan 0.000 0.458 356 A N 1.394 124.292 122.820 0.130 0.000 1.930 356 A HA -0.039 4.281 4.320 0.001 0.000 0.217 356 A C 2.078 179.749 177.584 0.145 0.000 1.175 356 A CA 1.546 53.653 52.037 0.118 0.000 0.627 356 A CB -0.573 18.486 19.000 0.098 0.000 0.815 356 A HN 0.405 nan 8.150 nan 0.000 0.443 357 I N -0.224 120.466 120.570 0.201 0.000 2.179 357 I HA -0.287 3.883 4.170 0.001 0.000 0.242 357 I C 2.980 179.291 176.117 0.323 0.000 1.088 357 I CA 1.085 62.526 61.300 0.234 0.000 1.357 357 I CB -0.344 37.829 38.000 0.288 0.000 1.051 357 I HN 0.357 nan 8.210 nan 0.000 0.409 358 A N 0.643 123.678 122.820 0.358 0.000 1.902 358 A HA -0.276 4.044 4.320 0.001 0.000 0.217 358 A C 2.369 180.145 177.584 0.319 0.000 1.181 358 A CA 1.962 54.248 52.037 0.415 0.000 0.623 358 A CB -0.571 18.728 19.000 0.499 0.000 0.818 358 A HN 0.359 nan 8.150 nan 0.000 0.443 359 K N 0.029 120.555 120.400 0.210 0.000 2.152 359 K HA -0.176 4.145 4.320 0.001 0.000 0.206 359 K C 1.852 178.501 176.600 0.082 0.000 1.048 359 K CA 1.708 58.071 56.287 0.127 0.000 0.933 359 K CB -0.153 32.399 32.500 0.087 0.000 0.721 359 K HN 0.475 nan 8.250 nan 0.000 0.447 360 K N -0.571 119.854 120.400 0.042 0.000 2.211 360 K HA -0.108 4.212 4.320 0.001 0.000 0.203 360 K C 1.271 177.767 176.600 -0.174 0.000 1.050 360 K CA 1.013 57.237 56.287 -0.105 0.000 0.945 360 K CB -0.004 32.371 32.500 -0.209 0.000 0.732 360 K HN 0.144 nan 8.250 nan 0.000 0.451 361 F N 1.130 121.122 119.950 0.070 0.000 2.732 361 F HA 0.121 4.648 4.527 0.001 0.000 0.303 361 F C 0.130 175.916 175.800 -0.024 0.000 1.110 361 F CA -0.206 57.833 58.000 0.066 0.000 1.355 361 F CB -0.163 38.934 39.000 0.162 0.000 1.081 361 F HN 0.001 nan 8.300 nan 0.000 0.565 362 N N 1.005 119.781 118.700 0.125 0.000 2.754 362 N HA -0.215 4.525 4.740 0.001 0.000 0.248 362 N C -0.638 174.891 175.510 0.032 0.000 1.093 362 N CA 0.633 53.712 53.050 0.050 0.000 0.699 362 N CB -1.709 36.776 38.487 -0.002 0.000 1.016 362 N HN 0.292 nan 8.380 nan 0.000 0.552 363 I N 0.603 121.238 120.570 0.108 0.000 2.339 363 I HA 0.141 4.311 4.170 0.001 0.000 0.290 363 I C 0.917 177.113 176.117 0.132 0.000 0.994 363 I CA -0.560 60.799 61.300 0.099 0.000 1.191 363 I CB 1.573 39.696 38.000 0.205 0.000 1.343 363 I HN 0.006 nan 8.210 nan 0.000 0.458 364 E N 5.390 125.618 120.200 0.047 0.000 2.344 364 E HA 0.513 4.863 4.350 0.001 0.000 0.270 364 E C -0.846 175.892 176.600 0.230 0.000 1.021 364 E CA -0.266 56.202 56.400 0.113 0.000 0.887 364 E CB 0.913 30.651 29.700 0.064 0.000 0.997 364 E HN 0.722 nan 8.360 nan 0.000 0.429 365 A N 4.515 127.462 122.820 0.212 0.000 2.486 365 A HA 0.624 4.944 4.320 0.001 0.000 0.300 365 A C -1.310 176.211 177.584 -0.105 0.000 1.048 365 A CA -0.834 51.232 52.037 0.048 0.000 0.696 365 A CB 1.462 20.384 19.000 -0.129 0.000 1.278 365 A HN 0.670 nan 8.150 nan 0.000 0.405 366 K N 0.615 120.824 120.400 -0.318 0.000 2.533 366 K HA 0.682 5.003 4.320 0.001 0.000 0.284 366 K C -1.506 174.833 176.600 -0.434 0.000 1.025 366 K CA -0.900 55.160 56.287 -0.378 0.000 0.900 366 K CB 1.168 33.404 32.500 -0.441 0.000 1.519 366 K HN 0.410 nan 8.250 nan 0.000 0.432 367 I N 2.920 123.285 120.570 -0.341 0.000 2.329 367 I HA 0.083 4.254 4.170 0.001 0.000 0.295 367 I C 0.945 176.869 176.117 -0.322 0.000 1.109 367 I CA -0.518 60.596 61.300 -0.310 0.000 1.297 367 I CB 0.207 38.072 38.000 -0.225 0.000 1.433 367 I HN 0.618 nan 8.210 nan 0.000 0.509 368 I N 2.598 122.946 120.570 -0.369 0.000 3.419 368 I HA 0.480 4.651 4.170 0.001 0.000 0.286 368 I C 0.883 176.866 176.117 -0.224 0.000 1.268 368 I CA 0.301 61.403 61.300 -0.330 0.000 1.414 368 I CB -0.285 37.474 38.000 -0.401 0.000 1.074 368 I HN 0.487 nan 8.210 nan 0.000 0.457 369 G N 0.849 109.518 108.800 -0.218 0.000 2.428 369 G HA2 0.688 4.649 3.960 0.001 0.000 0.304 369 G HA3 0.688 4.649 3.960 0.001 0.000 0.304 369 G C -1.537 173.269 174.900 -0.156 0.000 1.303 369 G CA -0.665 44.337 45.100 -0.164 0.000 0.825 369 G HN 0.509 nan 8.290 nan 0.000 0.484 370 R N -1.947 118.485 120.500 -0.113 0.000 2.733 370 R HA 0.749 5.089 4.340 0.001 0.000 0.272 370 R C -1.954 174.324 176.300 -0.036 0.000 1.029 370 R CA -0.876 55.178 56.100 -0.077 0.000 0.888 370 R CB 1.465 31.722 30.300 -0.072 0.000 1.251 370 R HN 0.587 nan 8.270 nan 0.000 0.464 371 V N 0.933 120.855 119.914 0.013 0.000 2.495 371 V HA 0.479 4.599 4.120 0.001 0.000 0.298 371 V C -0.269 175.839 176.094 0.023 0.000 1.031 371 V CA -0.629 61.694 62.300 0.038 0.000 0.871 371 V CB 1.597 33.488 31.823 0.113 0.000 0.988 371 V HN 0.743 nan 8.190 nan 0.000 0.432 372 E N 1.614 121.831 120.200 0.028 0.000 2.393 372 E HA 0.745 5.096 4.350 0.001 0.000 0.265 372 E C -0.359 176.294 176.600 0.088 0.000 0.941 372 E CA -1.035 55.399 56.400 0.057 0.000 0.801 372 E CB 2.256 32.000 29.700 0.074 0.000 1.313 372 E HN 0.816 nan 8.360 nan 0.000 0.435 373 A N 2.030 124.895 122.820 0.075 0.000 2.547 373 A HA 0.161 4.481 4.320 0.001 0.000 0.233 373 A C -2.077 175.561 177.584 0.089 0.000 1.067 373 A CA -0.618 51.459 52.037 0.067 0.000 0.763 373 A CB -0.707 18.320 19.000 0.045 0.000 1.007 373 A HN 0.253 nan 8.150 nan 0.000 0.506 374 P HA 0.292 nan 4.420 nan 0.000 0.269 374 P C -0.797 176.504 177.300 0.002 0.000 1.215 374 P CA -0.020 63.112 63.100 0.054 0.000 0.780 374 P CB 0.651 32.371 31.700 0.034 0.000 0.898 375 V N 1.509 121.385 119.914 -0.065 0.000 2.604 375 V HA 0.496 4.616 4.120 0.001 0.000 0.305 375 V C 0.432 176.461 176.094 -0.108 0.000 1.043 375 V CA -1.128 61.088 62.300 -0.141 0.000 0.888 375 V CB 1.594 33.203 31.823 -0.357 0.000 0.995 375 V HN 0.742 nan 8.190 nan 0.000 0.429 376 A N 3.092 125.867 122.820 -0.076 0.000 2.520 376 A HA 0.530 4.850 4.320 0.001 0.000 0.245 376 A C 1.454 179.001 177.584 -0.062 0.000 1.072 376 A CA 0.860 52.865 52.037 -0.053 0.000 0.761 376 A CB -0.397 18.580 19.000 -0.038 0.000 1.004 376 A HN 2.291 nan 8.150 nan 0.000 0.499 377 G N 1.279 110.054 108.800 -0.041 0.000 2.175 377 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 377 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 377 G C 0.031 174.916 174.900 -0.027 0.000 0.982 377 G CA 0.696 45.777 45.100 -0.032 0.000 0.641 377 G HN 1.708 nan 8.290 nan 0.000 0.527 378 K N -1.867 118.512 120.400 -0.035 0.000 2.579 378 K HA 0.747 5.067 4.320 0.001 0.000 0.284 378 K C 0.211 176.839 176.600 0.048 0.000 0.990 378 K CA -1.139 55.152 56.287 0.008 0.000 0.880 378 K CB 0.857 33.355 32.500 -0.004 0.000 1.488 378 K HN -0.015 nan 8.250 nan 0.000 0.425 379 R N -0.226 120.352 120.500 0.131 0.000 2.394 379 R HA 0.268 4.608 4.340 0.001 0.000 0.220 379 R C -0.496 175.973 176.300 0.280 0.000 0.887 379 R CA -0.131 56.078 56.100 0.182 0.000 1.034 379 R CB 0.487 30.849 30.300 0.104 0.000 1.179 379 R HN 0.502 nan 8.270 nan 0.000 0.561 380 L N 0.162 121.565 121.223 0.299 0.000 2.493 380 L HA 0.422 4.763 4.340 0.001 0.000 0.265 380 L C -1.623 175.442 176.870 0.325 0.000 0.954 380 L CA -0.065 54.928 54.840 0.255 0.000 0.844 380 L CB 2.625 44.795 42.059 0.186 0.000 1.302 380 L HN -0.165 nan 8.230 nan 0.000 0.405 381 T N 6.201 120.891 114.554 0.227 0.000 2.847 381 T HA 0.621 4.972 4.350 0.001 0.000 0.291 381 T C -0.383 174.373 174.700 0.092 0.000 0.998 381 T CA -0.110 62.112 62.100 0.203 0.000 0.967 381 T CB 0.718 69.729 68.868 0.238 0.000 0.954 381 T HN 0.433 nan 8.240 nan 0.000 0.441 382 I N 2.704 123.348 120.570 0.124 0.000 2.377 382 I HA 0.325 4.495 4.170 0.001 0.000 0.293 382 I C 0.326 176.414 176.117 -0.047 0.000 0.987 382 I CA -0.702 60.583 61.300 -0.025 0.000 1.185 382 I CB 1.774 39.670 38.000 -0.174 0.000 1.341 382 I HN 0.471 nan 8.210 nan 0.000 0.455 383 T N 5.085 119.585 114.554 -0.091 0.000 2.728 383 T HA 0.341 4.692 4.350 0.001 0.000 0.296 383 T C 0.570 175.249 174.700 -0.036 0.000 0.940 383 T CA -0.519 61.528 62.100 -0.088 0.000 1.013 383 T CB 1.140 69.960 68.868 -0.079 0.000 0.912 383 T HN 0.795 nan 8.240 nan 0.000 0.484 384 G N 3.562 112.379 108.800 0.029 0.000 2.653 384 G HA2 0.328 4.289 3.960 0.001 0.000 0.265 384 G HA3 0.328 4.289 3.960 0.001 0.000 0.265 384 G C -1.212 173.672 174.900 -0.027 0.000 1.237 384 G CA -1.262 43.956 45.100 0.197 0.000 0.946 384 G HN 0.412 nan 8.290 nan 0.000 0.522 385 P HA -0.047 nan 4.420 nan 0.000 0.233 385 P C 0.975 178.183 177.300 -0.155 0.000 1.167 385 P CA 0.870 63.826 63.100 -0.240 0.000 0.770 385 P CB 0.420 31.821 31.700 -0.499 0.000 0.837 386 Q N -0.716 119.011 119.800 -0.122 0.000 2.219 386 Q HA 0.213 4.553 4.340 0.001 0.000 0.209 386 Q C 1.098 177.070 176.000 -0.045 0.000 0.854 386 Q CA 0.784 56.558 55.803 -0.048 0.000 0.960 386 Q CB -0.506 28.238 28.738 0.009 0.000 1.116 386 Q HN 0.223 nan 8.270 nan 0.000 0.500 387 G N 0.832 109.592 108.800 -0.068 0.000 2.175 387 G HA2 -0.231 3.729 3.960 0.001 0.000 0.244 387 G HA3 -0.231 3.729 3.960 0.001 0.000 0.244 387 G C 0.105 174.930 174.900 -0.125 0.000 0.982 387 G CA 0.272 45.325 45.100 -0.079 0.000 0.641 387 G HN 0.394 nan 8.290 nan 0.000 0.527 388 T N 1.833 116.283 114.554 -0.172 0.000 2.901 388 T HA 0.432 4.783 4.350 0.001 0.000 0.301 388 T C 0.245 174.611 174.700 -0.555 0.000 1.012 388 T CA 0.214 62.119 62.100 -0.325 0.000 1.135 388 T CB 1.262 69.921 68.868 -0.349 0.000 0.936 388 T HN 0.376 nan 8.240 nan 0.000 0.539 389 E N 2.050 121.984 120.200 -0.442 0.000 2.200 389 E HA 0.252 4.602 4.350 0.001 0.000 0.283 389 E C -1.045 175.277 176.600 -0.464 0.000 1.015 389 E CA -0.450 55.735 56.400 -0.360 0.000 0.819 389 E CB 0.734 30.342 29.700 -0.154 0.000 1.081 389 E HN 0.525 nan 8.360 nan 0.000 0.397 390 Y N 0.999 121.303 120.300 0.007 0.000 2.341 390 Y HA 0.253 4.804 4.550 0.001 0.000 0.337 390 Y C 0.660 176.448 175.900 -0.187 0.000 1.014 390 Y CA -0.945 57.106 58.100 -0.082 0.000 1.111 390 Y CB 1.682 40.172 38.460 0.050 0.000 1.194 390 Y HN 0.337 nan 8.280 nan 0.000 0.462 391 T N -0.211 114.203 114.554 -0.234 0.000 2.885 391 T HA 0.766 5.117 4.350 0.001 0.000 0.285 391 T C -1.351 173.070 174.700 -0.465 0.000 1.019 391 T CA -0.859 61.133 62.100 -0.180 0.000 1.010 391 T CB 1.085 69.921 68.868 -0.053 0.000 1.022 391 T HN 0.388 nan 8.240 nan 0.000 0.466 392 Y N 0.331 120.680 120.300 0.081 0.000 2.457 392 Y HA 0.672 5.223 4.550 0.001 0.000 0.343 392 Y C 0.557 176.479 175.900 0.037 0.000 0.994 392 Y CA -1.267 56.866 58.100 0.055 0.000 1.031 392 Y CB 1.762 40.249 38.460 0.045 0.000 1.246 392 Y HN 1.110 nan 8.280 nan 0.000 0.449 393 A N 0.000 122.910 122.820 0.150 0.000 2.254 393 A HA 0.000 4.320 4.320 0.001 0.000 0.244 393 A CA 0.000 52.085 52.037 0.080 0.000 0.836 393 A CB 0.000 19.030 19.000 0.051 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486