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 3l2f_1_H DATA FIRST_RESID 7 DATA SEQUENCE DYFVKNRVGH SKPWESGKFK AADNFPDLSK HNNVMASQLT KELYEKYWDK DATA SEQUENCE VTPNGVTFDK CIQTGVDNPG NKFYGKKTGC VFGDEYSYEC YKEFFDKCIE DATA SEQUENCE EIHHFKPSDK HPAPDLDHNK LVGGVFEDKY VKSCRIRCGR SVKGVCLPPA DATA SEQUENCE MSRAERRLVE KVVSDALGGL KGDLAGKYYP LTTMNEKDQE QLIEDHFLFE DATA SEQUENCE KPTGALLTTS GCARDWPDGR GIWHNNEKNF LVWINEEDHI RVISMQKGGD DATA SEQUENCE LKAVFSRFAR GLLEVERLMK ECGHGLMHND RLGYICTCPT NMGTVVRASV DATA SEQUENCE HLRLAFLEKH PRFDEMLGKL RLGKRGTGGE SSLATDSTYD ISNWARLGKS DATA SEQUENCE ERELVQVLVD GVNLLIACDK KLEAGQSIDD MIPK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.387 176.300 0.144 0.000 2.045 7 D CA 0.000 54.073 54.000 0.122 0.000 0.868 7 D CB 0.000 40.863 40.800 0.105 0.000 0.688 8 Y N 0.567 120.919 120.300 0.087 0.000 2.114 8 Y HA -0.071 4.479 4.550 -0.000 0.000 0.284 8 Y C 2.139 178.108 175.900 0.114 0.000 1.143 8 Y CA 2.532 60.684 58.100 0.086 0.000 1.135 8 Y CB -0.367 38.145 38.460 0.085 0.000 0.980 8 Y HN 0.150 nan 8.280 nan 0.000 0.499 9 F N -0.362 119.670 119.950 0.136 0.000 2.091 9 F HA -0.328 4.199 4.527 -0.000 0.000 0.299 9 F C 2.107 177.898 175.800 -0.015 0.000 1.103 9 F CA 1.978 60.011 58.000 0.054 0.000 1.228 9 F CB -0.742 38.305 39.000 0.078 0.000 0.984 9 F HN -0.086 nan 8.300 nan 0.000 0.477 10 V N 1.796 121.671 119.914 -0.065 0.000 2.214 10 V HA -0.416 3.704 4.120 -0.000 0.000 0.247 10 V C 2.340 178.304 176.094 -0.216 0.000 1.051 10 V CA 2.839 65.040 62.300 -0.164 0.000 1.003 10 V CB -1.081 30.739 31.823 -0.005 0.000 0.635 10 V HN 0.510 nan 8.190 nan 0.000 0.447 11 K N 0.387 120.692 120.400 -0.158 0.000 2.519 11 K HA -0.126 4.194 4.320 -0.000 0.000 0.196 11 K C 1.139 177.616 176.600 -0.205 0.000 1.041 11 K CA 1.584 57.778 56.287 -0.154 0.000 0.954 11 K CB -0.348 32.083 32.500 -0.116 0.000 0.774 11 K HN 0.365 nan 8.250 nan 0.000 0.480 12 N N 1.641 120.160 118.700 -0.301 0.000 2.276 12 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 12 N C 0.831 176.178 175.510 -0.272 0.000 1.127 12 N CA 0.026 52.901 53.050 -0.291 0.000 0.834 12 N CB 0.265 38.556 38.487 -0.328 0.000 1.014 12 N HN 0.362 nan 8.380 nan 0.000 0.491 13 R N 0.416 120.750 120.500 -0.278 0.000 2.316 13 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 13 R C 0.799 176.991 176.300 -0.181 0.000 1.137 13 R CA 0.888 56.825 56.100 -0.271 0.000 1.012 13 R CB 0.126 30.310 30.300 -0.192 0.000 0.859 13 R HN -0.050 nan 8.270 nan 0.000 0.474 14 V N -0.365 119.446 119.914 -0.172 0.000 2.535 14 V HA 0.095 4.215 4.120 -0.000 0.000 0.246 14 V C 1.549 177.513 176.094 -0.216 0.000 1.045 14 V CA 1.329 63.493 62.300 -0.226 0.000 1.058 14 V CB -0.177 31.482 31.823 -0.272 0.000 0.689 14 V HN 0.649 nan 8.190 nan 0.000 0.461 15 G N 0.030 108.772 108.800 -0.097 0.000 2.143 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 15 G C -0.007 175.054 174.900 0.268 0.000 0.991 15 G CA 0.412 45.548 45.100 0.061 0.000 0.689 15 G HN 0.661 nan 8.290 nan 0.000 0.522 16 H N -0.264 118.781 119.070 -0.040 0.000 2.670 16 H HA 0.643 5.199 4.556 -0.000 0.000 0.361 16 H C 0.688 175.956 175.328 -0.099 0.000 1.169 16 H CA -0.582 55.435 56.048 -0.052 0.000 1.198 16 H CB 1.592 31.328 29.762 -0.044 0.000 1.700 16 H HN 0.374 nan 8.280 nan 0.000 0.542 17 S N 1.119 116.834 115.700 0.024 0.000 2.579 17 S HA 0.102 4.572 4.470 -0.000 0.000 0.275 17 S C -0.245 174.186 174.600 -0.281 0.000 1.345 17 S CA -0.677 57.459 58.200 -0.105 0.000 1.031 17 S CB 0.507 63.662 63.200 -0.075 0.000 0.892 17 S HN 0.549 nan 8.310 nan 0.000 0.529 18 K N 2.852 122.942 120.400 -0.516 0.000 2.334 18 K HA 0.299 4.619 4.320 -0.000 0.000 0.265 18 K C -1.901 174.070 176.600 -1.049 0.000 1.039 18 K CA -2.166 53.387 56.287 -1.223 0.000 0.920 18 K CB 1.257 32.834 32.500 -1.539 0.000 1.160 18 K HN 0.482 nan 8.250 nan 0.000 0.451 19 P HA -0.163 nan 4.420 nan 0.000 0.222 19 P C 0.607 177.832 177.300 -0.125 0.000 1.147 19 P CA 1.047 64.040 63.100 -0.179 0.000 0.790 19 P CB 0.034 31.748 31.700 0.024 0.000 0.780 20 W N 2.386 123.417 121.300 -0.449 0.000 2.453 20 W HA 0.006 4.666 4.660 0.000 0.000 0.289 20 W C 1.993 178.419 176.519 -0.155 0.000 1.215 20 W CA 0.862 57.839 57.345 -0.613 0.000 1.297 20 W CB -1.538 27.086 29.460 -1.393 0.000 1.113 20 W HN 0.047 nan 8.180 nan 0.000 0.551 21 E N 0.820 120.865 120.200 -0.258 0.000 2.001 21 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 21 E C 2.140 178.768 176.600 0.048 0.000 1.002 21 E CA 1.727 58.140 56.400 0.022 0.000 0.819 21 E CB -1.200 28.465 29.700 -0.058 0.000 0.769 21 E HN 0.136 nan 8.360 nan 0.000 0.454 22 S N -0.433 115.267 115.700 -0.001 0.000 2.500 22 S HA 0.026 4.496 4.470 -0.000 0.000 0.239 22 S C 1.308 175.928 174.600 0.033 0.000 0.989 22 S CA 0.961 59.172 58.200 0.018 0.000 0.951 22 S CB -0.582 62.616 63.200 -0.004 0.000 0.759 22 S HN 0.693 nan 8.310 nan 0.000 0.523 23 G N 1.440 110.290 108.800 0.082 0.000 2.136 23 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 23 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 23 G C 0.443 175.366 174.900 0.039 0.000 0.989 23 G CA 0.597 45.763 45.100 0.110 0.000 0.682 23 G HN 0.672 nan 8.290 nan 0.000 0.522 24 K N -1.006 119.337 120.400 -0.094 0.000 2.397 24 K HA 0.610 4.930 4.320 -0.000 0.000 0.202 24 K C -0.103 176.204 176.600 -0.489 0.000 1.022 24 K CA -0.327 55.775 56.287 -0.308 0.000 1.141 24 K CB 0.345 32.562 32.500 -0.470 0.000 0.857 24 K HN 0.200 nan 8.250 nan 0.000 0.514 25 F N 1.834 121.896 119.950 0.188 0.000 2.556 25 F HA 0.403 4.930 4.527 -0.000 0.000 0.314 25 F C -0.427 175.556 175.800 0.304 0.000 1.106 25 F CA -1.208 56.936 58.000 0.240 0.000 0.911 25 F CB 1.925 41.115 39.000 0.317 0.000 1.190 25 F HN -0.208 nan 8.300 nan 0.000 0.448 26 K N 1.093 121.701 120.400 0.347 0.000 2.118 26 K HA 0.695 5.015 4.320 -0.000 0.000 0.264 26 K C 0.881 177.386 176.600 -0.158 0.000 1.000 26 K CA -0.316 56.058 56.287 0.146 0.000 0.929 26 K CB 1.070 33.600 32.500 0.050 0.000 1.021 26 K HN 0.645 nan 8.250 nan 0.000 0.463 27 A N 2.134 124.526 122.820 -0.713 0.000 1.923 27 A HA -0.347 3.973 4.320 -0.000 0.000 0.222 27 A C 2.270 179.605 177.584 -0.416 0.000 1.258 27 A CA 2.830 54.003 52.037 -1.440 0.000 0.670 27 A CB -1.438 16.872 19.000 -1.151 0.000 0.834 27 A HN 0.885 nan 8.150 nan 0.000 0.470 28 A N -1.004 121.703 122.820 -0.189 0.000 2.131 28 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 28 A C 1.534 179.136 177.584 0.030 0.000 1.158 28 A CA 1.769 53.777 52.037 -0.048 0.000 0.665 28 A CB -0.566 18.383 19.000 -0.086 0.000 0.795 28 A HN 0.517 nan 8.150 nan 0.000 0.460 29 D N -1.082 119.353 120.400 0.059 0.000 2.371 29 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 29 D C 1.176 177.507 176.300 0.052 0.000 0.986 29 D CA 1.031 55.100 54.000 0.115 0.000 0.899 29 D CB -0.103 40.876 40.800 0.299 0.000 0.902 29 D HN 0.654 nan 8.370 nan 0.000 0.530 30 N N -1.192 117.568 118.700 0.101 0.000 2.118 30 N HA 0.017 4.757 4.740 -0.000 0.000 0.226 30 N C -0.303 175.198 175.510 -0.015 0.000 1.305 30 N CA -0.381 52.745 53.050 0.127 0.000 0.890 30 N CB 0.428 39.156 38.487 0.400 0.000 1.118 30 N HN -0.140 nan 8.380 nan 0.000 0.511 31 F N 2.377 122.156 119.950 -0.285 0.000 2.602 31 F HA 0.276 4.803 4.527 -0.000 0.000 0.367 31 F C -2.023 173.513 175.800 -0.441 0.000 1.126 31 F CA -1.416 56.181 58.000 -0.671 0.000 1.321 31 F CB 0.447 39.219 39.000 -0.380 0.000 1.094 31 F HN 0.061 nan 8.300 nan 0.000 0.594 32 P HA 0.107 nan 4.420 nan 0.000 0.279 32 P C -1.437 175.496 177.300 -0.612 0.000 1.239 32 P CA -0.358 62.291 63.100 -0.752 0.000 0.789 32 P CB 0.678 31.902 31.700 -0.793 0.000 0.933 33 D N 2.758 122.980 120.400 -0.297 0.000 2.374 33 D HA 0.061 4.701 4.640 -0.000 0.000 0.240 33 D C -0.065 176.099 176.300 -0.227 0.000 1.229 33 D CA 0.172 54.082 54.000 -0.151 0.000 0.895 33 D CB -0.108 40.662 40.800 -0.049 0.000 1.046 33 D HN 0.263 nan 8.370 nan 0.000 0.498 34 L N 3.141 124.222 121.223 -0.237 0.000 3.062 34 L HA 0.112 4.452 4.340 -0.000 0.000 0.255 34 L C 1.681 178.564 176.870 0.022 0.000 1.274 34 L CA -0.236 54.416 54.840 -0.314 0.000 1.047 34 L CB 0.142 41.962 42.059 -0.400 0.000 1.402 34 L HN 0.241 nan 8.230 nan 0.000 0.550 35 S N 0.207 115.954 115.700 0.078 0.000 2.356 35 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 35 S C 1.480 176.150 174.600 0.115 0.000 1.032 35 S CA 1.280 59.533 58.200 0.088 0.000 1.005 35 S CB -0.062 63.176 63.200 0.063 0.000 0.867 35 S HN 0.422 nan 8.310 nan 0.000 0.449 36 K N 1.029 121.523 120.400 0.156 0.000 2.551 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 36 K C -0.688 175.922 176.600 0.018 0.000 1.033 36 K CA 0.040 56.369 56.287 0.070 0.000 1.187 36 K CB 0.081 32.585 32.500 0.006 0.000 0.900 36 K HN 0.384 nan 8.250 nan 0.000 0.499 37 H N 0.154 119.216 119.070 -0.012 0.000 2.479 37 H HA 0.226 4.782 4.556 -0.000 0.000 0.335 37 H C -0.370 174.959 175.328 0.002 0.000 1.142 37 H CA -0.799 55.242 56.048 -0.012 0.000 1.234 37 H CB 1.196 30.943 29.762 -0.025 0.000 1.503 37 H HN -0.039 nan 8.280 nan 0.000 0.510 38 N N 2.216 120.971 118.700 0.091 0.000 2.726 38 N HA 0.098 4.838 4.740 -0.000 0.000 0.253 38 N C -1.926 173.627 175.510 0.071 0.000 1.530 38 N CA -0.640 52.450 53.050 0.067 0.000 0.772 38 N CB 0.016 38.523 38.487 0.032 0.000 1.220 38 N HN 0.775 nan 8.380 nan 0.000 0.508 39 N N -0.958 117.798 118.700 0.093 0.000 2.504 39 N HA 0.175 4.915 4.740 -0.000 0.000 0.268 39 N C 0.168 175.727 175.510 0.083 0.000 1.184 39 N CA -0.815 52.287 53.050 0.088 0.000 0.875 39 N CB 0.893 39.433 38.487 0.088 0.000 1.630 39 N HN -0.183 nan 8.380 nan 0.000 0.486 40 V N 0.744 120.703 119.914 0.074 0.000 2.277 40 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 40 V C 2.465 178.586 176.094 0.046 0.000 1.067 40 V CA 2.427 64.759 62.300 0.054 0.000 1.047 40 V CB -0.722 31.125 31.823 0.041 0.000 0.649 40 V HN 0.873 nan 8.190 nan 0.000 0.447 41 M N 0.199 119.842 119.600 0.072 0.000 2.106 41 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 41 M C 2.122 178.515 176.300 0.156 0.000 1.068 41 M CA 2.795 58.199 55.300 0.173 0.000 1.100 41 M CB -0.948 31.731 32.600 0.133 0.000 1.351 41 M HN 0.370 nan 8.290 nan 0.000 0.404 42 A N -0.989 121.878 122.820 0.078 0.000 1.898 42 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 42 A C 2.279 179.913 177.584 0.083 0.000 1.181 42 A CA 2.007 54.072 52.037 0.046 0.000 0.620 42 A CB -0.949 18.092 19.000 0.068 0.000 0.819 42 A HN 0.597 nan 8.150 nan 0.000 0.442 43 S N -0.583 115.168 115.700 0.085 0.000 2.399 43 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 43 S C 2.100 176.756 174.600 0.093 0.000 1.022 43 S CA 1.404 59.651 58.200 0.079 0.000 0.983 43 S CB -0.161 63.077 63.200 0.064 0.000 0.803 43 S HN 0.584 nan 8.310 nan 0.000 0.480 44 Q N -0.084 119.779 119.800 0.105 0.000 2.297 44 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 44 Q C 0.576 176.750 176.000 0.290 0.000 0.931 44 Q CA -0.031 55.836 55.803 0.107 0.000 0.885 44 Q CB -0.600 28.070 28.738 -0.113 0.000 0.991 44 Q HN 0.370 nan 8.270 nan 0.000 0.498 45 L N 2.250 123.733 121.223 0.434 0.000 2.483 45 L HA 0.117 4.457 4.340 -0.000 0.000 0.276 45 L C 0.132 177.214 176.870 0.353 0.000 1.213 45 L CA 0.818 55.937 54.840 0.465 0.000 0.843 45 L CB 0.606 42.827 42.059 0.270 0.000 1.107 45 L HN 0.244 nan 8.230 nan 0.000 0.487 46 T N 0.024 114.801 114.554 0.372 0.000 2.900 46 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 46 T C 0.629 175.478 174.700 0.249 0.000 1.142 46 T CA -0.860 61.397 62.100 0.263 0.000 1.007 46 T CB 1.227 70.178 68.868 0.138 0.000 1.156 46 T HN 0.623 nan 8.240 nan 0.000 0.490 47 K N 0.540 120.877 120.400 -0.106 0.000 2.211 47 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 47 K C 1.941 178.496 176.600 -0.075 0.000 1.047 47 K CA 1.744 57.814 56.287 -0.362 0.000 0.935 47 K CB 0.011 32.114 32.500 -0.663 0.000 0.728 47 K HN 0.827 nan 8.250 nan 0.000 0.452 48 E N 1.545 121.715 120.200 -0.050 0.000 2.051 48 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 48 E C 2.131 178.698 176.600 -0.055 0.000 0.979 48 E CA 0.368 56.732 56.400 -0.059 0.000 0.803 48 E CB 0.008 29.672 29.700 -0.059 0.000 0.761 48 E HN 0.203 nan 8.360 nan 0.000 0.451 49 L N 0.403 121.639 121.223 0.022 0.000 2.013 49 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 49 L C 2.689 179.579 176.870 0.032 0.000 1.073 49 L CA 1.847 56.700 54.840 0.021 0.000 0.753 49 L CB -0.604 41.597 42.059 0.236 0.000 0.890 49 L HN 0.321 nan 8.230 nan 0.000 0.432 50 Y N 0.465 120.839 120.300 0.123 0.000 2.200 50 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 50 Y C 2.686 178.611 175.900 0.042 0.000 1.137 50 Y CA 1.688 59.924 58.100 0.227 0.000 1.163 50 Y CB -0.077 38.643 38.460 0.433 0.000 0.988 50 Y HN 0.147 nan 8.280 nan 0.000 0.518 51 E N 0.723 120.867 120.200 -0.093 0.000 2.204 51 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 51 E C 2.035 178.495 176.600 -0.232 0.000 0.989 51 E CA 1.016 57.241 56.400 -0.292 0.000 0.824 51 E CB -0.103 29.476 29.700 -0.202 0.000 0.756 51 E HN 0.541 nan 8.360 nan 0.000 0.477 52 K N -0.849 119.395 120.400 -0.260 0.000 2.062 52 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 52 K C 1.560 177.971 176.600 -0.315 0.000 1.051 52 K CA 1.063 57.137 56.287 -0.356 0.000 0.941 52 K CB -0.006 32.125 32.500 -0.615 0.000 0.719 52 K HN 0.174 nan 8.250 nan 0.000 0.440 53 Y N -0.841 119.315 120.300 -0.240 0.000 2.498 53 Y HA -0.051 4.499 4.550 -0.000 0.000 0.259 53 Y C 1.948 177.691 175.900 -0.262 0.000 1.086 53 Y CA -0.340 57.558 58.100 -0.336 0.000 1.287 53 Y CB 0.105 38.092 38.460 -0.788 0.000 1.146 53 Y HN 0.274 nan 8.280 nan 0.000 0.523 54 W N 2.546 123.590 121.300 -0.427 0.000 2.308 54 W HA -0.243 4.417 4.660 -0.000 0.000 0.301 54 W C 0.584 176.691 176.519 -0.687 0.000 1.220 54 W CA 1.847 58.918 57.345 -0.456 0.000 1.240 54 W CB -1.079 27.954 29.460 -0.711 0.000 1.142 54 W HN 0.315 nan 8.180 nan 0.000 0.521 55 D N 0.119 119.890 120.400 -1.048 0.000 2.395 55 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 55 D C -0.125 175.440 176.300 -1.224 0.000 1.146 55 D CA -0.058 52.768 54.000 -1.956 0.000 0.830 55 D CB -0.432 39.637 40.800 -1.219 0.000 0.958 55 D HN 0.152 nan 8.370 nan 0.000 0.501 56 K N 0.870 120.849 120.400 -0.702 0.000 2.358 56 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 56 K C -1.568 174.934 176.600 -0.163 0.000 0.956 56 K CA -0.699 55.406 56.287 -0.304 0.000 0.834 56 K CB 1.886 34.331 32.500 -0.091 0.000 1.102 56 K HN -0.171 nan 8.250 nan 0.000 0.431 57 V N 3.432 123.262 119.914 -0.140 0.000 2.444 57 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 57 V C 0.502 176.554 176.094 -0.069 0.000 1.022 57 V CA -0.994 61.283 62.300 -0.039 0.000 0.850 57 V CB 1.263 33.081 31.823 -0.009 0.000 0.992 57 V HN 0.983 nan 8.190 nan 0.000 0.426 58 T N 2.961 117.495 114.554 -0.034 0.000 2.795 58 T HA 0.152 4.502 4.350 -0.000 0.000 0.314 58 T C -1.458 173.118 174.700 -0.206 0.000 1.069 58 T CA -0.716 61.300 62.100 -0.140 0.000 1.071 58 T CB 0.848 69.715 68.868 -0.003 0.000 0.988 58 T HN 0.486 nan 8.240 nan 0.000 0.543 59 P HA 0.045 nan 4.420 nan 0.000 0.225 59 P C 0.571 177.776 177.300 -0.159 0.000 1.148 59 P CA 0.611 63.504 63.100 -0.344 0.000 0.779 59 P CB 0.026 31.368 31.700 -0.596 0.000 0.780 60 N N -0.298 118.358 118.700 -0.074 0.000 2.455 60 N HA 0.129 4.869 4.740 -0.000 0.000 0.258 60 N C 1.080 176.580 175.510 -0.016 0.000 1.158 60 N CA 0.426 53.484 53.050 0.013 0.000 0.893 60 N CB -0.399 38.157 38.487 0.115 0.000 1.173 60 N HN 0.045 nan 8.380 nan 0.000 0.503 61 G N -0.028 108.741 108.800 -0.051 0.000 2.225 61 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.272 61 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.272 61 G C 0.379 175.274 174.900 -0.007 0.000 0.996 61 G CA 0.499 45.564 45.100 -0.057 0.000 0.710 61 G HN 0.273 nan 8.290 nan 0.000 0.522 62 V N 1.187 121.128 119.914 0.045 0.000 2.740 62 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 62 V C 1.110 177.292 176.094 0.148 0.000 1.054 62 V CA 0.616 62.978 62.300 0.102 0.000 1.106 62 V CB 1.228 33.157 31.823 0.176 0.000 0.957 62 V HN 0.765 nan 8.190 nan 0.000 0.486 63 T N 1.039 115.673 114.554 0.134 0.000 2.932 63 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 63 T C 0.470 175.216 174.700 0.077 0.000 1.039 63 T CA -0.504 61.689 62.100 0.154 0.000 1.024 63 T CB 1.418 70.413 68.868 0.211 0.000 1.090 63 T HN 0.308 nan 8.240 nan 0.000 0.496 64 F N 1.758 121.583 119.950 -0.208 0.000 2.051 64 F HA -0.031 4.496 4.527 0.000 0.000 0.296 64 F C 1.816 177.464 175.800 -0.254 0.000 1.122 64 F CA 1.813 59.490 58.000 -0.539 0.000 1.201 64 F CB -0.837 37.860 39.000 -0.505 0.000 0.978 64 F HN 0.667 nan 8.300 nan 0.000 0.472 65 D N 0.484 120.800 120.400 -0.140 0.000 2.191 65 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 65 D C 2.226 178.425 176.300 -0.168 0.000 1.007 65 D CA 1.599 55.515 54.000 -0.140 0.000 0.865 65 D CB -0.497 40.364 40.800 0.102 0.000 0.929 65 D HN 0.232 nan 8.370 nan 0.000 0.447 66 K N 0.527 120.873 120.400 -0.089 0.000 2.283 66 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 66 K C 1.767 178.325 176.600 -0.070 0.000 1.048 66 K CA 0.411 56.658 56.287 -0.066 0.000 0.948 66 K CB -0.094 32.381 32.500 -0.042 0.000 0.742 66 K HN 0.258 nan 8.250 nan 0.000 0.458 67 C N 0.086 119.313 119.300 -0.121 0.000 2.512 67 C HA 0.104 4.564 4.460 -0.000 0.000 0.276 67 C C 2.430 177.342 174.990 -0.131 0.000 1.368 67 C CA -0.227 58.761 59.018 -0.049 0.000 1.755 67 C CB -0.727 27.057 27.740 0.073 0.000 2.008 67 C HN 0.556 nan 8.230 nan 0.000 0.511 68 I N -0.088 120.282 120.570 -0.334 0.000 2.867 68 I HA 0.008 4.178 4.170 -0.000 0.000 0.265 68 I C 2.472 178.461 176.117 -0.214 0.000 1.162 68 I CA 0.977 62.064 61.300 -0.355 0.000 1.471 68 I CB -0.787 36.785 38.000 -0.714 0.000 1.123 68 I HN 0.155 nan 8.210 nan 0.000 0.440 69 Q N 2.074 121.764 119.800 -0.183 0.000 2.045 69 Q HA -0.356 3.984 4.340 -0.000 0.000 0.215 69 Q C 2.345 178.310 176.000 -0.060 0.000 1.026 69 Q CA 3.881 59.621 55.803 -0.106 0.000 0.885 69 Q CB -1.193 27.512 28.738 -0.055 0.000 0.984 69 Q HN 0.602 nan 8.270 nan 0.000 0.414 70 T N -1.677 112.856 114.554 -0.035 0.000 2.714 70 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 70 T C 1.558 176.259 174.700 0.002 0.000 1.036 70 T CA 2.035 64.130 62.100 -0.009 0.000 1.148 70 T CB -0.847 68.022 68.868 0.001 0.000 0.856 70 T HN 0.561 nan 8.240 nan 0.000 0.462 71 G N -0.469 108.325 108.800 -0.011 0.000 2.572 71 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 71 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 71 G C 1.597 176.526 174.900 0.049 0.000 1.133 71 G CA 0.692 45.804 45.100 0.020 0.000 0.791 71 G HN 0.524 nan 8.290 nan 0.000 0.538 72 V N 0.910 120.813 119.914 -0.017 0.000 2.535 72 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 72 V C 1.926 178.109 176.094 0.148 0.000 1.045 72 V CA 1.446 63.739 62.300 -0.010 0.000 1.058 72 V CB -0.020 31.714 31.823 -0.147 0.000 0.689 72 V HN 0.201 nan 8.190 nan 0.000 0.461 73 D N 0.687 121.120 120.400 0.055 0.000 2.363 73 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 73 D C 0.309 176.619 176.300 0.016 0.000 1.020 73 D CA 0.505 54.526 54.000 0.035 0.000 0.892 73 D CB -0.120 40.685 40.800 0.008 0.000 0.900 73 D HN 0.402 nan 8.370 nan 0.000 0.531 74 N N 0.717 119.434 118.700 0.029 0.000 2.750 74 N HA 0.102 4.842 4.740 -0.000 0.000 0.253 74 N C -2.036 173.434 175.510 -0.067 0.000 1.408 74 N CA -0.841 52.196 53.050 -0.021 0.000 0.780 74 N CB 2.082 40.572 38.487 0.005 0.000 1.191 74 N HN 0.000 nan 8.380 nan 0.000 0.511 75 P HA 0.016 nan 4.420 nan 0.000 0.226 75 P C 0.669 177.849 177.300 -0.201 0.000 1.153 75 P CA 0.804 63.617 63.100 -0.478 0.000 0.777 75 P CB 0.869 32.129 31.700 -0.733 0.000 0.794 76 G N -0.568 108.157 108.800 -0.125 0.000 3.135 76 G HA2 0.503 4.463 3.960 -0.000 0.000 0.278 76 G HA3 0.503 4.463 3.960 -0.000 0.000 0.278 76 G C -1.692 173.185 174.900 -0.039 0.000 1.302 76 G CA -0.484 44.572 45.100 -0.073 0.000 0.880 76 G HN 0.147 nan 8.290 nan 0.000 0.574 77 N N -1.269 117.408 118.700 -0.037 0.000 2.578 77 N HA 0.204 4.944 4.740 -0.000 0.000 0.282 77 N C 0.093 175.546 175.510 -0.095 0.000 1.119 77 N CA -0.482 52.554 53.050 -0.022 0.000 0.948 77 N CB 1.879 40.398 38.487 0.054 0.000 1.546 77 N HN 0.343 nan 8.380 nan 0.000 0.525 78 K N 1.655 121.909 120.400 -0.244 0.000 2.555 78 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 78 K C -0.286 175.907 176.600 -0.679 0.000 1.032 78 K CA 0.884 56.878 56.287 -0.488 0.000 1.004 78 K CB 0.040 32.139 32.500 -0.669 0.000 0.804 78 K HN 0.367 nan 8.250 nan 0.000 0.496 79 F N -1.292 118.620 119.950 -0.062 0.000 2.990 79 F HA 0.277 4.804 4.527 -0.000 0.000 0.357 79 F C 0.282 176.087 175.800 0.009 0.000 1.395 79 F CA -1.347 56.570 58.000 -0.138 0.000 1.087 79 F CB -0.048 38.840 39.000 -0.187 0.000 1.655 79 F HN -0.237 nan 8.300 nan 0.000 0.456 80 Y N 0.976 121.447 120.300 0.285 0.000 2.496 80 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 80 Y C 0.845 176.833 175.900 0.147 0.000 1.080 80 Y CA 0.294 58.492 58.100 0.164 0.000 1.355 80 Y CB -0.075 38.467 38.460 0.136 0.000 1.193 80 Y HN 0.715 nan 8.280 nan 0.000 0.523 81 G N 2.989 111.958 108.800 0.282 0.000 2.582 81 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.222 81 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.222 81 G C -1.358 173.645 174.900 0.172 0.000 1.311 81 G CA -0.894 44.329 45.100 0.205 0.000 0.915 81 G HN 0.615 nan 8.290 nan 0.000 0.528 82 K N 0.014 120.526 120.400 0.187 0.000 2.123 82 K HA 0.629 4.949 4.320 -0.000 0.000 0.248 82 K C -0.177 176.530 176.600 0.178 0.000 0.969 82 K CA -0.910 55.473 56.287 0.160 0.000 0.882 82 K CB 0.744 33.332 32.500 0.147 0.000 1.080 82 K HN 0.382 nan 8.250 nan 0.000 0.441 83 K N 0.761 121.237 120.400 0.125 0.000 2.185 83 K HA 0.238 4.558 4.320 -0.000 0.000 0.240 83 K C 0.752 177.402 176.600 0.082 0.000 0.983 83 K CA -0.551 55.794 56.287 0.096 0.000 0.873 83 K CB 1.658 34.202 32.500 0.074 0.000 1.118 83 K HN 0.637 nan 8.250 nan 0.000 0.441 84 T N -0.108 114.475 114.554 0.050 0.000 2.732 84 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 84 T C 0.909 175.636 174.700 0.044 0.000 1.040 84 T CA 1.517 63.641 62.100 0.039 0.000 1.145 84 T CB -0.275 68.599 68.868 0.010 0.000 0.866 84 T HN 0.870 nan 8.240 nan 0.000 0.427 85 G N 0.942 109.766 108.800 0.040 0.000 2.149 85 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.235 85 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.235 85 G C 0.227 175.145 174.900 0.030 0.000 1.018 85 G CA -0.126 44.998 45.100 0.041 0.000 0.728 85 G HN 1.044 nan 8.290 nan 0.000 0.508 86 C N -2.545 116.775 119.300 0.033 0.000 3.259 86 C HA 0.932 5.392 4.460 -0.000 0.000 0.344 86 C C 0.008 175.022 174.990 0.040 0.000 1.401 86 C CA -0.401 58.639 59.018 0.037 0.000 1.219 86 C CB 1.526 29.311 27.740 0.075 0.000 1.521 86 C HN 1.871 nan 8.230 nan 0.000 0.455 87 V N -3.054 116.890 119.914 0.049 0.000 3.202 87 V HA 0.773 4.893 4.120 -0.000 0.000 0.306 87 V C -1.172 174.879 176.094 -0.072 0.000 1.283 87 V CA -0.886 61.393 62.300 -0.034 0.000 1.065 87 V CB 1.701 33.535 31.823 0.018 0.000 1.079 87 V HN 0.904 nan 8.190 nan 0.000 0.448 88 F N 0.921 120.925 119.950 0.091 0.000 2.405 88 F HA 0.662 5.189 4.527 -0.000 0.000 0.355 88 F C 1.558 177.392 175.800 0.057 0.000 1.121 88 F CA 0.277 58.297 58.000 0.033 0.000 1.112 88 F CB 2.052 41.006 39.000 -0.078 0.000 1.126 88 F HN 0.803 nan 8.300 nan 0.000 0.481 89 G N 1.601 110.580 108.800 0.297 0.000 2.430 89 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.216 89 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.216 89 G C -0.033 174.970 174.900 0.172 0.000 1.146 89 G CA 0.865 46.083 45.100 0.198 0.000 0.793 89 G HN 0.679 nan 8.290 nan 0.000 0.537 90 D N -2.274 118.239 120.400 0.189 0.000 3.561 90 D HA 0.142 4.782 4.640 -0.000 0.000 0.302 90 D C 0.842 177.137 176.300 -0.009 0.000 1.417 90 D CA -0.482 53.583 54.000 0.109 0.000 0.994 90 D CB 0.089 40.989 40.800 0.166 0.000 1.358 90 D HN -0.048 nan 8.370 nan 0.000 0.626 91 E N -1.666 118.451 120.200 -0.139 0.000 2.400 91 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 91 E C 0.859 177.275 176.600 -0.307 0.000 1.012 91 E CA 0.153 56.370 56.400 -0.305 0.000 0.875 91 E CB 0.007 29.479 29.700 -0.381 0.000 0.859 91 E HN 0.428 nan 8.360 nan 0.000 0.498 92 Y N -0.209 120.058 120.300 -0.055 0.000 2.519 92 Y HA 0.025 4.575 4.550 -0.000 0.000 0.287 92 Y C 2.429 178.296 175.900 -0.055 0.000 1.128 92 Y CA 0.460 58.526 58.100 -0.057 0.000 1.282 92 Y CB 0.409 38.844 38.460 -0.043 0.000 1.027 92 Y HN 0.042 nan 8.280 nan 0.000 0.551 93 S N -0.111 115.695 115.700 0.177 0.000 2.359 93 S HA -0.287 4.182 4.470 -0.000 0.000 0.224 93 S C 1.765 176.521 174.600 0.259 0.000 1.035 93 S CA 1.626 60.040 58.200 0.356 0.000 1.018 93 S CB -0.839 62.737 63.200 0.627 0.000 0.876 93 S HN 0.631 nan 8.310 nan 0.000 0.448 94 Y N 2.229 122.477 120.300 -0.086 0.000 2.069 94 Y HA -0.264 4.286 4.550 -0.000 0.000 0.278 94 Y C 2.317 178.260 175.900 0.072 0.000 1.175 94 Y CA 2.039 60.107 58.100 -0.054 0.000 1.134 94 Y CB -0.240 38.009 38.460 -0.352 0.000 0.965 94 Y HN 0.269 nan 8.280 nan 0.000 0.498 95 E N -1.183 118.901 120.200 -0.192 0.000 2.216 95 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 95 E C 2.019 178.439 176.600 -0.300 0.000 0.988 95 E CA 0.939 57.181 56.400 -0.264 0.000 0.834 95 E CB -0.181 29.494 29.700 -0.042 0.000 0.772 95 E HN 0.501 nan 8.360 nan 0.000 0.479 96 C N -0.167 118.878 119.300 -0.426 0.000 2.539 96 C HA -0.017 4.443 4.460 -0.000 0.000 0.268 96 C C 0.716 174.932 174.990 -1.290 0.000 1.395 96 C CA 0.072 58.617 59.018 -0.789 0.000 1.757 96 C CB -0.951 26.199 27.740 -0.983 0.000 1.851 96 C HN 0.376 nan 8.230 nan 0.000 0.545 97 Y N -0.861 119.173 120.300 -0.442 0.000 2.720 97 Y HA 0.232 4.782 4.550 0.000 0.000 0.264 97 Y C 1.435 177.199 175.900 -0.227 0.000 0.989 97 Y CA -0.408 57.053 58.100 -1.064 0.000 1.100 97 Y CB -0.551 37.520 38.460 -0.648 0.000 1.196 97 Y HN -0.002 nan 8.280 nan 0.000 0.631 98 K N 1.477 121.799 120.400 -0.129 0.000 2.147 98 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 98 K C 1.682 178.351 176.600 0.117 0.000 1.049 98 K CA 1.731 57.913 56.287 -0.176 0.000 0.936 98 K CB 0.269 32.537 32.500 -0.386 0.000 0.722 98 K HN 0.598 nan 8.250 nan 0.000 0.446 99 E N -0.500 119.872 120.200 0.287 0.000 2.152 99 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 99 E C 1.739 178.539 176.600 0.333 0.000 0.983 99 E CA 0.568 57.147 56.400 0.298 0.000 0.818 99 E CB -0.077 29.794 29.700 0.285 0.000 0.758 99 E HN 0.316 nan 8.360 nan 0.000 0.467 100 F N 0.104 120.225 119.950 0.285 0.000 2.098 100 F HA -0.095 4.432 4.527 -0.000 0.000 0.294 100 F C 1.609 177.469 175.800 0.100 0.000 1.107 100 F CA 1.184 59.288 58.000 0.173 0.000 1.234 100 F CB -0.398 38.695 39.000 0.154 0.000 1.002 100 F HN -0.036 nan 8.300 nan 0.000 0.472 101 F N 1.169 121.209 119.950 0.150 0.000 2.333 101 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 101 F C 2.050 177.936 175.800 0.144 0.000 1.083 101 F CA 1.456 59.512 58.000 0.093 0.000 1.395 101 F CB -0.781 38.438 39.000 0.366 0.000 1.056 101 F HN 0.027 nan 8.300 nan 0.000 0.529 102 D N -0.131 120.459 120.400 0.316 0.000 2.183 102 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 102 D C 2.085 178.501 176.300 0.193 0.000 0.969 102 D CA 0.918 55.103 54.000 0.309 0.000 0.842 102 D CB -0.178 40.788 40.800 0.276 0.000 0.957 102 D HN 0.262 nan 8.370 nan 0.000 0.484 103 K N 0.202 120.650 120.400 0.079 0.000 2.057 103 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 103 K C 2.313 178.922 176.600 0.016 0.000 1.050 103 K CA 0.903 57.212 56.287 0.036 0.000 0.935 103 K CB -0.461 32.033 32.500 -0.009 0.000 0.715 103 K HN 0.194 nan 8.250 nan 0.000 0.439 104 C N 1.683 120.928 119.300 -0.091 0.000 2.432 104 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 104 C C 2.707 177.768 174.990 0.117 0.000 1.249 104 C CA 0.290 59.278 59.018 -0.050 0.000 1.725 104 C CB -0.884 26.749 27.740 -0.178 0.000 2.028 104 C HN 0.365 nan 8.230 nan 0.000 0.477 105 I N 0.924 121.622 120.570 0.213 0.000 2.208 105 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 105 I C 2.770 179.105 176.117 0.364 0.000 1.097 105 I CA 1.877 63.375 61.300 0.329 0.000 1.363 105 I CB -0.608 37.607 38.000 0.359 0.000 1.051 105 I HN 0.490 nan 8.210 nan 0.000 0.413 106 E N 0.824 121.203 120.200 0.299 0.000 2.106 106 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 106 E C 2.114 178.883 176.600 0.281 0.000 0.984 106 E CA 1.203 57.778 56.400 0.292 0.000 0.806 106 E CB 0.028 29.845 29.700 0.195 0.000 0.750 106 E HN 0.450 nan 8.360 nan 0.000 0.458 107 E N 0.167 120.492 120.200 0.208 0.000 2.110 107 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 107 E C 1.994 178.766 176.600 0.285 0.000 0.988 107 E CA 1.152 57.671 56.400 0.198 0.000 0.804 107 E CB 0.006 29.780 29.700 0.124 0.000 0.745 107 E HN 0.315 nan 8.360 nan 0.000 0.458 108 I N -0.037 120.673 120.570 0.233 0.000 2.235 108 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 108 I C 2.136 178.338 176.117 0.142 0.000 1.085 108 I CA 0.915 62.306 61.300 0.152 0.000 1.378 108 I CB -0.106 37.769 38.000 -0.208 0.000 1.076 108 I HN 0.191 nan 8.210 nan 0.000 0.415 109 H N -1.087 118.173 119.070 0.316 0.000 2.654 109 H HA 0.146 4.702 4.556 -0.000 0.000 0.264 109 H C -0.048 175.454 175.328 0.289 0.000 0.954 109 H CA 0.277 56.469 56.048 0.241 0.000 1.199 109 H CB 0.440 30.311 29.762 0.181 0.000 1.446 109 H HN 0.317 nan 8.280 nan 0.000 0.516 110 H N -1.299 117.972 119.070 0.335 0.000 2.933 110 H HA -0.168 4.388 4.556 -0.000 0.000 0.301 110 H C -0.860 174.636 175.328 0.280 0.000 1.280 110 H CA 0.299 56.494 56.048 0.244 0.000 1.155 110 H CB -2.775 27.096 29.762 0.181 0.000 1.379 110 H HN 0.282 nan 8.280 nan 0.000 0.419 111 F N 1.527 121.646 119.950 0.282 0.000 2.403 111 F HA 0.403 4.930 4.527 0.000 0.000 0.355 111 F C 0.227 176.121 175.800 0.156 0.000 1.119 111 F CA -0.776 57.340 58.000 0.193 0.000 1.007 111 F CB 0.642 39.742 39.000 0.168 0.000 1.194 111 F HN -0.104 nan 8.300 nan 0.000 0.443 112 K N 6.807 127.079 120.400 -0.214 0.000 2.154 112 K HA 0.246 4.566 4.320 -0.000 0.000 0.264 112 K C -1.962 174.559 176.600 -0.131 0.000 1.008 112 K CA -1.545 54.679 56.287 -0.105 0.000 0.937 112 K CB 0.877 33.311 32.500 -0.109 0.000 1.002 112 K HN 0.331 nan 8.250 nan 0.000 0.469 113 P HA -0.126 nan 4.420 nan 0.000 0.228 113 P C 0.732 178.064 177.300 0.055 0.000 1.151 113 P CA 1.049 64.220 63.100 0.119 0.000 0.770 113 P CB 0.203 31.980 31.700 0.129 0.000 0.786 114 S N -3.495 112.185 115.700 -0.034 0.000 2.511 114 S HA 0.103 4.573 4.470 -0.000 0.000 0.214 114 S C 0.741 175.274 174.600 -0.113 0.000 0.997 114 S CA -0.304 57.871 58.200 -0.040 0.000 0.908 114 S CB -0.460 62.721 63.200 -0.032 0.000 0.803 114 S HN -0.055 nan 8.310 nan 0.000 0.504 115 D N 2.289 122.509 120.400 -0.299 0.000 2.377 115 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 115 D C -0.218 175.912 176.300 -0.284 0.000 1.196 115 D CA 0.206 53.899 54.000 -0.513 0.000 0.962 115 D CB 0.792 40.885 40.800 -1.179 0.000 1.127 115 D HN 0.331 nan 8.370 nan 0.000 0.471 116 K N 0.199 120.580 120.400 -0.031 0.000 2.525 116 K HA 0.194 4.514 4.320 -0.000 0.000 0.254 116 K C -1.192 175.668 176.600 0.434 0.000 0.934 116 K CA -0.689 55.784 56.287 0.309 0.000 0.802 116 K CB 1.247 33.830 32.500 0.139 0.000 1.295 116 K HN 0.381 nan 8.250 nan 0.000 0.433 117 H N 3.996 123.255 119.070 0.315 0.000 2.886 117 H HA 0.215 4.771 4.556 -0.000 0.000 0.329 117 H C -2.034 173.356 175.328 0.102 0.000 1.044 117 H CA -0.796 55.340 56.048 0.146 0.000 1.456 117 H CB 0.821 30.541 29.762 -0.071 0.000 1.464 117 H HN 0.374 nan 8.280 nan 0.000 0.573 118 P HA 0.188 nan 4.420 nan 0.000 0.274 118 P C -0.830 176.328 177.300 -0.238 0.000 1.237 118 P CA -0.607 62.351 63.100 -0.237 0.000 0.793 118 P CB 0.773 32.358 31.700 -0.193 0.000 0.977 119 A N 3.488 126.259 122.820 -0.082 0.000 2.520 119 A HA 0.269 4.589 4.320 -0.000 0.000 0.235 119 A C -1.899 175.680 177.584 -0.009 0.000 1.065 119 A CA -0.667 51.356 52.037 -0.023 0.000 0.764 119 A CB -1.659 17.340 19.000 -0.001 0.000 1.002 119 A HN 0.419 nan 8.150 nan 0.000 0.502 120 P HA 0.274 nan 4.420 nan 0.000 0.271 120 P C -1.056 176.301 177.300 0.096 0.000 1.220 120 P CA 0.296 63.459 63.100 0.105 0.000 0.768 120 P CB 0.639 32.426 31.700 0.145 0.000 0.848 121 D N 2.713 123.188 120.400 0.126 0.000 2.505 121 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 121 D C -0.109 176.330 176.300 0.232 0.000 1.164 121 D CA -0.334 53.751 54.000 0.140 0.000 0.870 121 D CB 0.607 41.478 40.800 0.119 0.000 1.160 121 D HN 0.136 nan 8.370 nan 0.000 0.549 122 L N 2.110 123.444 121.223 0.185 0.000 2.858 122 L HA 0.272 4.612 4.340 -0.000 0.000 0.251 122 L C 0.389 177.259 176.870 -0.001 0.000 1.149 122 L CA -0.269 54.676 54.840 0.175 0.000 0.955 122 L CB 0.418 42.536 42.059 0.098 0.000 1.289 122 L HN 0.355 nan 8.230 nan 0.000 0.542 123 D N 0.539 120.972 120.400 0.056 0.000 2.349 123 D HA -0.068 4.571 4.640 -0.000 0.000 0.266 123 D C 1.369 177.689 176.300 0.034 0.000 1.293 123 D CA 0.183 54.177 54.000 -0.009 0.000 0.926 123 D CB 0.698 41.492 40.800 -0.010 0.000 1.090 123 D HN 0.395 nan 8.370 nan 0.000 0.502 124 H N 2.084 121.060 119.070 -0.157 0.000 2.502 124 H HA 0.089 4.645 4.556 -0.000 0.000 0.283 124 H C 1.096 176.469 175.328 0.075 0.000 1.015 124 H CA 0.406 56.459 56.048 0.009 0.000 1.298 124 H CB 0.002 29.635 29.762 -0.215 0.000 1.411 124 H HN 0.251 nan 8.280 nan 0.000 0.556 125 N N 1.207 119.572 118.700 -0.558 0.000 2.348 125 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 125 N C 0.583 176.029 175.510 -0.106 0.000 1.019 125 N CA 0.841 53.682 53.050 -0.349 0.000 0.880 125 N CB 0.007 38.289 38.487 -0.340 0.000 0.965 125 N HN 0.423 nan 8.380 nan 0.000 0.437 126 K N 0.891 121.271 120.400 -0.034 0.000 2.708 126 K HA 0.157 4.477 4.320 -0.000 0.000 0.219 126 K C -0.001 176.639 176.600 0.068 0.000 1.068 126 K CA -0.252 56.047 56.287 0.021 0.000 1.212 126 K CB -0.316 32.206 32.500 0.036 0.000 0.978 126 K HN 0.105 nan 8.250 nan 0.000 0.475 127 L N 0.233 121.507 121.223 0.085 0.000 2.331 127 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 127 L C -0.702 176.192 176.870 0.041 0.000 1.022 127 L CA -0.736 54.163 54.840 0.098 0.000 0.812 127 L CB 1.894 44.063 42.059 0.184 0.000 1.257 127 L HN -0.183 nan 8.230 nan 0.000 0.435 128 V N 4.936 124.861 119.914 0.018 0.000 2.304 128 V HA 0.827 4.947 4.120 -0.000 0.000 0.278 128 V C 0.574 176.642 176.094 -0.045 0.000 1.018 128 V CA 0.216 62.510 62.300 -0.010 0.000 0.814 128 V CB -0.176 31.643 31.823 -0.007 0.000 1.021 128 V HN 1.127 nan 8.190 nan 0.000 0.440 129 G N 3.597 112.356 108.800 -0.070 0.000 2.545 129 G HA2 0.375 4.335 3.960 -0.000 0.000 0.216 129 G HA3 0.375 4.335 3.960 -0.000 0.000 0.216 129 G C 0.592 175.379 174.900 -0.188 0.000 1.314 129 G CA -0.030 44.978 45.100 -0.153 0.000 0.906 129 G HN 2.012 nan 8.290 nan 0.000 0.563 130 G N -3.354 105.198 108.800 -0.414 0.000 2.260 130 G HA2 0.194 4.154 3.960 -0.000 0.000 0.179 130 G HA3 0.194 4.154 3.960 -0.000 0.000 0.179 130 G C 0.196 174.844 174.900 -0.420 0.000 1.002 130 G CA 0.752 45.628 45.100 -0.374 0.000 0.677 130 G HN 1.990 nan 8.290 nan 0.000 0.486 131 V N 2.712 122.368 119.914 -0.430 0.000 2.239 131 V HA 0.595 4.715 4.120 -0.000 0.000 0.267 131 V C 0.049 175.998 176.094 -0.242 0.000 1.056 131 V CA -0.834 61.334 62.300 -0.221 0.000 0.830 131 V CB -0.218 31.549 31.823 -0.092 0.000 1.090 131 V HN 0.237 nan 8.190 nan 0.000 0.459 132 F N 1.073 121.044 119.950 0.034 0.000 2.380 132 F HA 0.392 4.919 4.527 -0.000 0.000 0.325 132 F C 1.282 177.118 175.800 0.059 0.000 1.136 132 F CA -0.785 57.237 58.000 0.037 0.000 1.171 132 F CB 0.526 39.552 39.000 0.043 0.000 1.230 132 F HN 0.405 nan 8.300 nan 0.000 0.554 133 E N 0.318 120.685 120.200 0.278 0.000 2.436 133 E HA -0.111 4.239 4.350 -0.000 0.000 0.262 133 E C -0.023 176.714 176.600 0.227 0.000 1.063 133 E CA 0.035 56.570 56.400 0.225 0.000 0.944 133 E CB 0.420 30.282 29.700 0.269 0.000 0.950 133 E HN 0.569 nan 8.360 nan 0.000 0.444 134 D N 1.485 121.978 120.400 0.156 0.000 2.347 134 D HA -0.099 4.541 4.640 -0.000 0.000 0.213 134 D C 1.460 177.807 176.300 0.078 0.000 0.985 134 D CA 0.763 54.831 54.000 0.113 0.000 0.879 134 D CB 0.146 40.993 40.800 0.079 0.000 0.919 134 D HN 0.386 nan 8.370 nan 0.000 0.526 135 K N -1.197 119.255 120.400 0.086 0.000 2.296 135 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 135 K C 0.788 177.241 176.600 -0.245 0.000 1.048 135 K CA 0.864 57.108 56.287 -0.072 0.000 0.966 135 K CB 0.109 32.554 32.500 -0.092 0.000 0.754 135 K HN 0.208 nan 8.250 nan 0.000 0.466 136 Y N -0.714 119.610 120.300 0.040 0.000 2.673 136 Y HA 0.160 4.710 4.550 0.000 0.000 0.278 136 Y C 0.315 176.220 175.900 0.008 0.000 1.127 136 Y CA -0.364 57.750 58.100 0.022 0.000 1.261 136 Y CB 0.948 39.417 38.460 0.016 0.000 1.412 136 Y HN -0.308 nan 8.280 nan 0.000 0.496 137 V N 2.865 122.878 119.914 0.166 0.000 2.333 137 V HA 0.166 4.285 4.120 -0.000 0.000 0.274 137 V C 0.525 176.669 176.094 0.084 0.000 1.028 137 V CA -0.758 61.585 62.300 0.073 0.000 0.851 137 V CB 1.336 33.164 31.823 0.010 0.000 1.000 137 V HN 0.212 nan 8.190 nan 0.000 0.456 138 K N 2.590 123.039 120.400 0.082 0.000 2.228 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 138 K C 0.789 177.432 176.600 0.071 0.000 1.051 138 K CA 0.906 57.240 56.287 0.078 0.000 0.960 138 K CB 0.321 32.866 32.500 0.076 0.000 0.743 138 K HN 0.823 nan 8.250 nan 0.000 0.458 139 S N -1.385 114.343 115.700 0.048 0.000 2.611 139 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 139 S C -1.162 173.377 174.600 -0.102 0.000 1.131 139 S CA -1.134 57.052 58.200 -0.024 0.000 0.826 139 S CB 1.132 64.296 63.200 -0.059 0.000 1.095 139 S HN 0.084 nan 8.310 nan 0.000 0.461 140 C N 1.012 120.265 119.300 -0.078 0.000 2.561 140 C HA 0.951 5.411 4.460 -0.000 0.000 0.319 140 C C -0.266 174.667 174.990 -0.094 0.000 1.198 140 C CA -0.504 58.468 59.018 -0.076 0.000 1.665 140 C CB 1.633 29.388 27.740 0.025 0.000 2.258 140 C HN 1.024 nan 8.230 nan 0.000 0.493 141 R N 2.549 122.981 120.500 -0.113 0.000 2.508 141 R HA 0.670 5.010 4.340 -0.000 0.000 0.283 141 R C -1.806 174.421 176.300 -0.121 0.000 1.120 141 R CA -0.321 55.719 56.100 -0.100 0.000 0.958 141 R CB 0.802 31.013 30.300 -0.148 0.000 1.215 141 R HN 0.809 nan 8.270 nan 0.000 0.427 142 I N 3.387 123.886 120.570 -0.118 0.000 2.648 142 I HA 0.583 4.753 4.170 -0.000 0.000 0.304 142 I C -0.188 175.784 176.117 -0.241 0.000 1.009 142 I CA -1.072 60.043 61.300 -0.308 0.000 1.114 142 I CB 1.951 39.596 38.000 -0.592 0.000 1.293 142 I HN 0.522 nan 8.210 nan 0.000 0.449 143 R N 4.379 124.699 120.500 -0.300 0.000 2.626 143 R HA 0.688 5.028 4.340 -0.000 0.000 0.274 143 R C -1.854 174.463 176.300 0.028 0.000 1.031 143 R CA -0.355 55.703 56.100 -0.069 0.000 0.898 143 R CB 2.232 32.443 30.300 -0.148 0.000 1.222 143 R HN 0.949 nan 8.270 nan 0.000 0.455 144 C N 0.575 119.972 119.300 0.160 0.000 2.985 144 C HA 0.888 5.348 4.460 -0.000 0.000 0.314 144 C C 0.131 175.118 174.990 -0.005 0.000 1.215 144 C CA -0.610 58.468 59.018 0.101 0.000 1.414 144 C CB 1.256 29.144 27.740 0.247 0.000 1.842 144 C HN 0.902 nan 8.230 nan 0.000 0.477 145 G N 2.310 111.087 108.800 -0.039 0.000 2.389 145 G HA2 0.781 4.741 3.960 -0.000 0.000 0.328 145 G HA3 0.781 4.741 3.960 -0.000 0.000 0.328 145 G C -0.961 173.871 174.900 -0.113 0.000 1.133 145 G CA -0.498 44.569 45.100 -0.054 0.000 0.891 145 G HN 0.896 nan 8.290 nan 0.000 0.485 146 R N 0.244 120.687 120.500 -0.095 0.000 2.668 146 R HA 0.575 4.915 4.340 -0.000 0.000 0.272 146 R C -1.203 175.088 176.300 -0.016 0.000 1.019 146 R CA -0.732 55.304 56.100 -0.107 0.000 0.894 146 R CB 2.165 32.371 30.300 -0.157 0.000 1.228 146 R HN 0.522 nan 8.270 nan 0.000 0.460 147 S N 0.496 116.213 115.700 0.028 0.000 2.513 147 S HA 0.412 4.882 4.470 -0.000 0.000 0.299 147 S C -0.241 174.487 174.600 0.213 0.000 1.087 147 S CA -0.757 57.520 58.200 0.127 0.000 1.012 147 S CB 2.425 65.600 63.200 -0.041 0.000 1.044 147 S HN 0.262 nan 8.310 nan 0.000 0.485 148 V N 3.421 123.556 119.914 0.369 0.000 2.470 148 V HA 0.182 4.302 4.120 -0.000 0.000 0.276 148 V C 0.649 176.787 176.094 0.074 0.000 1.040 148 V CA -0.204 62.149 62.300 0.089 0.000 1.008 148 V CB 0.610 32.358 31.823 -0.124 0.000 0.990 148 V HN 0.727 nan 8.190 nan 0.000 0.477 149 K N 3.709 124.137 120.400 0.046 0.000 2.379 149 K HA 0.399 4.719 4.320 -0.000 0.000 0.284 149 K C 1.089 177.690 176.600 0.001 0.000 1.044 149 K CA 0.899 57.195 56.287 0.016 0.000 0.974 149 K CB 0.321 32.828 32.500 0.012 0.000 0.962 149 K HN 1.036 nan 8.250 nan 0.000 0.474 150 G N 2.011 110.799 108.800 -0.020 0.000 2.176 150 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 150 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 150 G C -0.480 174.426 174.900 0.010 0.000 0.986 150 G CA -0.000 45.093 45.100 -0.011 0.000 0.643 150 G HN 0.510 nan 8.290 nan 0.000 0.522 151 V N 0.408 120.333 119.914 0.019 0.000 2.540 151 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 151 V C 1.316 177.472 176.094 0.104 0.000 1.035 151 V CA -1.070 61.249 62.300 0.031 0.000 0.873 151 V CB 1.314 33.102 31.823 -0.058 0.000 0.992 151 V HN 0.419 nan 8.190 nan 0.000 0.428 152 C N 4.586 123.945 119.300 0.099 0.000 2.674 152 C HA 0.109 4.569 4.460 -0.000 0.000 0.405 152 C C 0.839 175.938 174.990 0.182 0.000 1.285 152 C CA -0.069 59.021 59.018 0.120 0.000 1.845 152 C CB -0.658 27.139 27.740 0.095 0.000 2.689 152 C HN 0.685 nan 8.230 nan 0.000 0.643 153 L N 4.705 126.000 121.223 0.120 0.000 2.439 153 L HA 0.212 4.552 4.340 -0.000 0.000 0.261 153 L C -1.185 175.728 176.870 0.071 0.000 1.153 153 L CA -1.219 53.648 54.840 0.045 0.000 0.808 153 L CB 0.411 42.474 42.059 0.008 0.000 1.126 153 L HN 0.455 nan 8.230 nan 0.000 0.460 154 P HA -0.126 nan 4.420 nan 0.000 0.217 154 P C -1.540 175.795 177.300 0.059 0.000 1.148 154 P CA 1.351 64.485 63.100 0.058 0.000 0.834 154 P CB -0.629 31.081 31.700 0.017 0.000 0.783 155 P HA -0.046 nan 4.420 nan 0.000 0.225 155 P C 0.758 178.086 177.300 0.048 0.000 1.148 155 P CA 1.700 64.831 63.100 0.051 0.000 0.779 155 P CB -0.281 31.449 31.700 0.050 0.000 0.780 156 A N -2.026 120.827 122.820 0.056 0.000 2.606 156 A HA 0.270 4.590 4.320 -0.000 0.000 0.230 156 A C 0.822 178.434 177.584 0.047 0.000 1.279 156 A CA -0.228 51.834 52.037 0.043 0.000 1.010 156 A CB -0.650 18.377 19.000 0.046 0.000 1.271 156 A HN 0.144 nan 8.150 nan 0.000 0.584 157 M N 1.072 120.713 119.600 0.068 0.000 2.243 157 M HA 0.516 4.996 4.480 -0.000 0.000 0.341 157 M C 0.316 176.646 176.300 0.051 0.000 1.130 157 M CA 0.061 55.403 55.300 0.069 0.000 1.162 157 M CB 0.527 33.190 32.600 0.105 0.000 1.497 157 M HN 0.232 nan 8.290 nan 0.000 0.456 158 S N 2.894 118.620 115.700 0.044 0.000 2.632 158 S HA 0.379 4.849 4.470 -0.000 0.000 0.267 158 S C 0.879 175.502 174.600 0.037 0.000 1.193 158 S CA -0.757 57.470 58.200 0.046 0.000 1.003 158 S CB 0.873 64.108 63.200 0.058 0.000 1.073 158 S HN 0.861 nan 8.310 nan 0.000 0.553 159 R N 0.063 120.587 120.500 0.040 0.000 2.055 159 R HA 0.043 4.383 4.340 -0.000 0.000 0.226 159 R C 2.693 179.002 176.300 0.015 0.000 1.135 159 R CA 1.055 57.171 56.100 0.026 0.000 0.959 159 R CB -1.087 29.233 30.300 0.032 0.000 0.854 159 R HN 0.752 nan 8.270 nan 0.000 0.431 160 A N 1.667 124.501 122.820 0.023 0.000 1.852 160 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 160 A C 1.949 179.530 177.584 -0.005 0.000 1.215 160 A CA 1.936 53.981 52.037 0.013 0.000 0.641 160 A CB -0.831 18.186 19.000 0.027 0.000 0.838 160 A HN 0.381 nan 8.150 nan 0.000 0.450 161 E N -1.272 118.929 120.200 0.001 0.000 2.086 161 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 161 E C 2.380 178.945 176.600 -0.059 0.000 1.027 161 E CA 1.767 58.154 56.400 -0.022 0.000 0.830 161 E CB -0.208 29.494 29.700 0.003 0.000 0.751 161 E HN 0.549 nan 8.360 nan 0.000 0.456 162 R N 0.469 120.948 120.500 -0.035 0.000 2.091 162 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 162 R C 2.372 178.629 176.300 -0.070 0.000 1.136 162 R CA 1.635 57.703 56.100 -0.053 0.000 0.959 162 R CB -0.009 30.277 30.300 -0.024 0.000 0.856 162 R HN 0.074 nan 8.270 nan 0.000 0.437 163 R N 0.041 120.513 120.500 -0.046 0.000 2.075 163 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 163 R C 2.362 178.626 176.300 -0.060 0.000 1.126 163 R CA 1.342 57.417 56.100 -0.041 0.000 0.963 163 R CB -0.480 29.808 30.300 -0.019 0.000 0.858 163 R HN 0.187 nan 8.270 nan 0.000 0.435 164 L N 0.789 121.972 121.223 -0.067 0.000 2.017 164 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 164 L C 2.011 178.795 176.870 -0.143 0.000 1.073 164 L CA 1.604 56.393 54.840 -0.085 0.000 0.745 164 L CB -0.418 41.599 42.059 -0.070 0.000 0.894 164 L HN -0.090 nan 8.230 nan 0.000 0.432 165 V N 0.442 120.250 119.914 -0.176 0.000 2.219 165 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 165 V C 2.628 178.590 176.094 -0.220 0.000 1.053 165 V CA 2.228 64.378 62.300 -0.251 0.000 1.009 165 V CB -0.869 30.752 31.823 -0.336 0.000 0.636 165 V HN 0.741 nan 8.190 nan 0.000 0.445 166 E N 0.034 120.134 120.200 -0.167 0.000 2.136 166 E HA -0.335 4.015 4.350 -0.000 0.000 0.208 166 E C 2.257 178.738 176.600 -0.198 0.000 1.035 166 E CA 2.072 58.377 56.400 -0.158 0.000 0.838 166 E CB -0.177 29.481 29.700 -0.070 0.000 0.748 166 E HN 0.465 nan 8.360 nan 0.000 0.459 167 K N 0.322 120.634 120.400 -0.145 0.000 1.978 167 K HA -0.143 4.177 4.320 -0.000 0.000 0.221 167 K C 2.188 178.684 176.600 -0.173 0.000 1.036 167 K CA 1.388 57.600 56.287 -0.125 0.000 0.996 167 K CB -0.878 31.572 32.500 -0.084 0.000 0.755 167 K HN 0.161 nan 8.250 nan 0.000 0.445 168 V N 1.176 120.968 119.914 -0.203 0.000 2.279 168 V HA -0.399 3.721 4.120 -0.000 0.000 0.258 168 V C 2.526 178.465 176.094 -0.258 0.000 1.078 168 V CA 2.613 64.734 62.300 -0.300 0.000 1.096 168 V CB -0.835 30.631 31.823 -0.596 0.000 0.740 168 V HN 0.273 nan 8.190 nan 0.000 0.465 169 V N 0.449 120.197 119.914 -0.276 0.000 2.358 169 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 169 V C 2.478 178.412 176.094 -0.268 0.000 1.047 169 V CA 2.252 64.403 62.300 -0.250 0.000 1.035 169 V CB -0.733 30.945 31.823 -0.242 0.000 0.658 169 V HN 0.813 nan 8.190 nan 0.000 0.452 170 S N -0.583 114.925 115.700 -0.320 0.000 2.515 170 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 170 S C 1.406 175.928 174.600 -0.131 0.000 0.987 170 S CA 1.124 59.123 58.200 -0.335 0.000 0.936 170 S CB -0.316 62.469 63.200 -0.692 0.000 0.766 170 S HN 0.552 nan 8.310 nan 0.000 0.528 171 D N 2.112 122.447 120.400 -0.110 0.000 2.213 171 D HA 0.269 4.909 4.640 -0.000 0.000 0.205 171 D C 2.150 178.432 176.300 -0.029 0.000 0.961 171 D CA 1.157 55.133 54.000 -0.039 0.000 0.853 171 D CB -0.426 40.357 40.800 -0.027 0.000 0.967 171 D HN 0.524 nan 8.370 nan 0.000 0.496 172 A N 0.388 123.169 122.820 -0.065 0.000 1.930 172 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 172 A C 2.060 179.586 177.584 -0.096 0.000 1.176 172 A CA 0.482 52.484 52.037 -0.058 0.000 0.632 172 A CB -0.638 18.327 19.000 -0.059 0.000 0.819 172 A HN 0.193 nan 8.150 nan 0.000 0.445 173 L N -0.240 120.874 121.223 -0.182 0.000 2.633 173 L HA -0.044 4.296 4.340 -0.000 0.000 0.235 173 L C 2.011 178.912 176.870 0.052 0.000 1.163 173 L CA 0.508 55.156 54.840 -0.320 0.000 0.859 173 L CB -0.158 41.432 42.059 -0.783 0.000 0.973 173 L HN 0.488 nan 8.230 nan 0.000 0.451 174 G N -1.414 107.445 108.800 0.099 0.000 3.233 174 G HA2 0.116 4.076 3.960 -0.000 0.000 0.234 174 G HA3 0.116 4.076 3.960 -0.000 0.000 0.234 174 G C 1.251 176.212 174.900 0.102 0.000 1.137 174 G CA 0.411 45.611 45.100 0.168 0.000 0.763 174 G HN 0.391 nan 8.290 nan 0.000 0.549 175 G N 0.490 109.324 108.800 0.057 0.000 2.744 175 G HA2 0.214 4.174 3.960 -0.000 0.000 0.211 175 G HA3 0.214 4.174 3.960 -0.000 0.000 0.211 175 G C 0.717 175.643 174.900 0.044 0.000 1.146 175 G CA -0.335 44.786 45.100 0.035 0.000 0.787 175 G HN 0.349 nan 8.290 nan 0.000 0.534 176 L N 0.969 122.237 121.223 0.074 0.000 2.453 176 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 176 L C 0.303 177.242 176.870 0.114 0.000 1.182 176 L CA 0.394 55.289 54.840 0.093 0.000 0.858 176 L CB 0.648 42.809 42.059 0.169 0.000 1.120 176 L HN 0.062 nan 8.230 nan 0.000 0.474 177 K N 1.369 121.810 120.400 0.068 0.000 2.439 177 K HA 0.777 5.097 4.320 -0.000 0.000 0.260 177 K C 0.105 176.727 176.600 0.036 0.000 1.032 177 K CA -0.420 55.901 56.287 0.057 0.000 0.882 177 K CB 1.988 34.509 32.500 0.035 0.000 1.420 177 K HN 0.703 nan 8.250 nan 0.000 0.455 178 G N 1.517 110.335 108.800 0.030 0.000 2.498 178 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.245 178 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.245 178 G C 0.093 175.009 174.900 0.028 0.000 1.204 178 G CA 0.521 45.631 45.100 0.017 0.000 0.933 178 G HN 0.854 nan 8.290 nan 0.000 0.574 179 D N 0.802 121.211 120.400 0.014 0.000 2.363 179 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 179 D C 2.280 178.611 176.300 0.052 0.000 1.020 179 D CA 0.888 54.903 54.000 0.026 0.000 0.892 179 D CB -0.086 40.720 40.800 0.011 0.000 0.900 179 D HN 0.494 nan 8.370 nan 0.000 0.531 180 L N 0.023 121.279 121.223 0.055 0.000 2.477 180 L HA 0.268 4.608 4.340 -0.000 0.000 0.220 180 L C 1.402 178.470 176.870 0.330 0.000 1.106 180 L CA -0.117 54.802 54.840 0.131 0.000 0.851 180 L CB -0.269 41.781 42.059 -0.015 0.000 0.994 180 L HN -0.040 nan 8.230 nan 0.000 0.462 181 A N 0.555 123.502 122.820 0.212 0.000 2.561 181 A HA 0.443 4.763 4.320 -0.000 0.000 0.234 181 A C 0.560 178.222 177.584 0.130 0.000 1.055 181 A CA 0.936 53.106 52.037 0.222 0.000 0.756 181 A CB -0.123 18.946 19.000 0.115 0.000 0.986 181 A HN 0.323 nan 8.150 nan 0.000 0.505 182 G N 0.461 109.281 108.800 0.033 0.000 2.600 182 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 182 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 182 G C -1.211 173.319 174.900 -0.616 0.000 1.408 182 G CA -0.595 44.180 45.100 -0.542 0.000 0.782 182 G HN 0.823 nan 8.290 nan 0.000 0.482 183 K N -0.878 118.975 120.400 -0.911 0.000 2.328 183 K HA 0.572 4.892 4.320 -0.000 0.000 0.246 183 K C -1.754 174.112 176.600 -1.224 0.000 0.955 183 K CA -0.899 54.891 56.287 -0.828 0.000 0.817 183 K CB 2.178 34.305 32.500 -0.623 0.000 1.208 183 K HN 0.469 nan 8.250 nan 0.000 0.432 184 Y N 3.636 123.444 120.300 -0.819 0.000 2.385 184 Y HA 0.294 4.844 4.550 0.000 0.000 0.341 184 Y C -1.698 173.853 175.900 -0.581 0.000 0.965 184 Y CA -0.693 57.082 58.100 -0.542 0.000 1.180 184 Y CB 0.310 38.742 38.460 -0.046 0.000 1.139 184 Y HN 0.412 nan 8.280 nan 0.000 0.502 185 Y N 7.947 127.872 120.300 -0.626 0.000 2.331 185 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 185 Y C -2.281 173.163 175.900 -0.759 0.000 0.976 185 Y CA -2.854 54.873 58.100 -0.622 0.000 1.137 185 Y CB 0.983 39.217 38.460 -0.377 0.000 1.172 185 Y HN 0.547 nan 8.280 nan 0.000 0.478 186 P HA 0.117 nan 4.420 nan 0.000 0.284 186 P C 0.253 177.478 177.300 -0.125 0.000 1.253 186 P CA -0.514 62.387 63.100 -0.331 0.000 0.800 186 P CB 1.588 33.148 31.700 -0.232 0.000 0.961 187 L N 3.013 124.201 121.223 -0.058 0.000 2.017 187 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 187 L C 2.276 179.129 176.870 -0.030 0.000 1.073 187 L CA 2.693 57.513 54.840 -0.032 0.000 0.745 187 L CB -1.768 40.268 42.059 -0.038 0.000 0.894 187 L HN 0.492 nan 8.230 nan 0.000 0.432 188 T N -4.272 110.257 114.554 -0.042 0.000 2.751 188 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 188 T C 1.336 176.026 174.700 -0.017 0.000 1.045 188 T CA 1.902 63.988 62.100 -0.023 0.000 1.142 188 T CB -1.169 67.685 68.868 -0.023 0.000 0.851 188 T HN 0.539 nan 8.240 nan 0.000 0.474 189 T N -2.600 111.934 114.554 -0.034 0.000 3.132 189 T HA 0.518 4.868 4.350 -0.000 0.000 0.274 189 T C 0.150 174.824 174.700 -0.042 0.000 1.011 189 T CA -0.687 61.393 62.100 -0.034 0.000 0.899 189 T CB -0.179 68.664 68.868 -0.041 0.000 1.089 189 T HN 0.403 nan 8.240 nan 0.000 0.543 190 M N 3.546 123.121 119.600 -0.041 0.000 2.314 190 M HA 0.383 4.863 4.480 -0.000 0.000 0.342 190 M C -0.198 176.082 176.300 -0.034 0.000 1.171 190 M CA -0.793 54.475 55.300 -0.053 0.000 1.098 190 M CB 1.076 33.640 32.600 -0.060 0.000 1.559 190 M HN 0.313 nan 8.290 nan 0.000 0.459 191 N N 3.097 121.771 118.700 -0.043 0.000 2.498 191 N HA 0.096 4.836 4.740 -0.000 0.000 0.287 191 N C -0.003 175.493 175.510 -0.023 0.000 1.097 191 N CA -0.135 52.899 53.050 -0.028 0.000 0.973 191 N CB 1.125 39.593 38.487 -0.033 0.000 1.153 191 N HN 0.795 nan 8.380 nan 0.000 0.472 192 E N 2.044 122.239 120.200 -0.009 0.000 2.108 192 E HA -0.287 4.063 4.350 -0.000 0.000 0.203 192 E C 1.263 177.854 176.600 -0.015 0.000 1.022 192 E CA 2.037 58.434 56.400 -0.005 0.000 0.823 192 E CB 0.020 29.721 29.700 0.000 0.000 0.744 192 E HN 0.682 nan 8.360 nan 0.000 0.456 193 K N 0.596 120.984 120.400 -0.020 0.000 2.001 193 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 193 K C 1.942 178.523 176.600 -0.031 0.000 1.050 193 K CA 1.946 58.218 56.287 -0.024 0.000 0.934 193 K CB -0.169 32.316 32.500 -0.025 0.000 0.718 193 K HN 0.067 nan 8.250 nan 0.000 0.443 194 D N 0.273 120.646 120.400 -0.045 0.000 2.087 194 D HA -0.213 4.426 4.640 -0.000 0.000 0.192 194 D C 1.980 178.247 176.300 -0.054 0.000 0.993 194 D CA 1.331 55.293 54.000 -0.062 0.000 0.828 194 D CB -0.388 40.355 40.800 -0.096 0.000 0.968 194 D HN 0.288 nan 8.370 nan 0.000 0.448 195 Q N 0.867 120.636 119.800 -0.052 0.000 1.967 195 Q HA -0.283 4.057 4.340 -0.000 0.000 0.210 195 Q C 1.934 177.914 176.000 -0.034 0.000 1.005 195 Q CA 2.138 57.912 55.803 -0.048 0.000 0.862 195 Q CB -0.178 28.544 28.738 -0.026 0.000 0.939 195 Q HN 0.309 nan 8.270 nan 0.000 0.417 196 E N -0.148 120.037 120.200 -0.024 0.000 2.065 196 E HA -0.340 4.010 4.350 -0.000 0.000 0.201 196 E C 2.116 178.704 176.600 -0.020 0.000 1.016 196 E CA 1.613 58.000 56.400 -0.022 0.000 0.818 196 E CB -0.215 29.473 29.700 -0.020 0.000 0.749 196 E HN 0.414 nan 8.360 nan 0.000 0.453 197 Q N 1.110 120.903 119.800 -0.012 0.000 2.029 197 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 197 Q C 2.104 178.127 176.000 0.038 0.000 0.999 197 Q CA 1.690 57.496 55.803 0.004 0.000 0.857 197 Q CB -0.509 28.232 28.738 0.004 0.000 0.926 197 Q HN 0.330 nan 8.270 nan 0.000 0.415 198 L N -0.320 120.938 121.223 0.059 0.000 2.129 198 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 198 L C 2.257 179.193 176.870 0.111 0.000 1.087 198 L CA 1.057 55.989 54.840 0.153 0.000 0.757 198 L CB -0.375 41.741 42.059 0.095 0.000 0.896 198 L HN 0.336 nan 8.230 nan 0.000 0.434 199 I N -1.104 119.473 120.570 0.011 0.000 3.030 199 I HA -0.149 4.021 4.170 -0.000 0.000 0.270 199 I C 2.396 178.449 176.117 -0.107 0.000 1.211 199 I CA 0.548 61.830 61.300 -0.030 0.000 1.479 199 I CB -0.091 37.886 38.000 -0.038 0.000 1.105 199 I HN 0.269 nan 8.210 nan 0.000 0.447 200 E N 0.951 121.089 120.200 -0.103 0.000 2.358 200 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 200 E C 0.380 176.799 176.600 -0.303 0.000 1.010 200 E CA 0.787 57.084 56.400 -0.172 0.000 0.856 200 E CB 0.307 29.957 29.700 -0.084 0.000 0.795 200 E HN 0.345 nan 8.360 nan 0.000 0.504 201 D N -0.280 120.000 120.400 -0.201 0.000 2.501 201 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 201 D C -0.477 175.620 176.300 -0.339 0.000 1.198 201 D CA -0.040 53.850 54.000 -0.184 0.000 0.830 201 D CB 0.109 40.979 40.800 0.116 0.000 1.014 201 D HN 0.216 nan 8.370 nan 0.000 0.496 202 H N -1.177 117.836 119.070 -0.095 0.000 3.010 202 H HA -0.227 4.329 4.556 -0.000 0.000 0.272 202 H C 0.657 175.931 175.328 -0.089 0.000 1.151 202 H CA 0.606 56.610 56.048 -0.073 0.000 1.159 202 H CB -1.919 27.796 29.762 -0.079 0.000 1.295 202 H HN 0.275 nan 8.280 nan 0.000 0.344 203 F N 0.100 120.180 119.950 0.216 0.000 2.188 203 F HA 0.154 4.681 4.527 -0.000 0.000 0.289 203 F C 1.605 177.647 175.800 0.405 0.000 1.082 203 F CA 0.441 58.590 58.000 0.249 0.000 1.282 203 F CB 0.132 39.232 39.000 0.166 0.000 1.060 203 F HN 0.078 nan 8.300 nan 0.000 0.493 204 L N 0.144 121.616 121.223 0.416 0.000 2.344 204 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 204 L C -0.375 176.414 176.870 -0.136 0.000 1.035 204 L CA -1.241 53.648 54.840 0.081 0.000 0.807 204 L CB 0.599 42.533 42.059 -0.208 0.000 1.237 204 L HN 0.040 nan 8.230 nan 0.000 0.442 205 F N 0.477 120.080 119.950 -0.577 0.000 2.496 205 F HA 0.381 4.908 4.527 -0.000 0.000 0.344 205 F C 0.549 176.214 175.800 -0.225 0.000 1.155 205 F CA -0.795 56.793 58.000 -0.686 0.000 1.302 205 F CB -0.398 37.877 39.000 -1.208 0.000 1.159 205 F HN 0.707 nan 8.300 nan 0.000 0.595 206 E N 1.724 121.985 120.200 0.102 0.000 2.376 206 E HA 0.232 4.582 4.350 -0.000 0.000 0.254 206 E C -0.925 175.726 176.600 0.085 0.000 1.213 206 E CA -1.001 55.433 56.400 0.057 0.000 0.945 206 E CB 0.503 30.208 29.700 0.008 0.000 1.057 206 E HN 0.656 nan 8.360 nan 0.000 0.479 207 K N 1.219 121.611 120.400 -0.013 0.000 2.382 207 K HA 0.111 4.431 4.320 -0.000 0.000 0.275 207 K C -1.960 174.434 176.600 -0.343 0.000 1.009 207 K CA -1.394 54.816 56.287 -0.128 0.000 0.970 207 K CB 0.016 32.449 32.500 -0.112 0.000 0.934 207 K HN 0.439 nan 8.250 nan 0.000 0.479 208 P HA -0.081 nan 4.420 nan 0.000 0.254 208 P C -0.094 176.913 177.300 -0.488 0.000 1.467 208 P CA 0.595 63.105 63.100 -0.984 0.000 1.281 208 P CB -0.378 30.193 31.700 -1.880 0.000 1.754 209 T N -1.278 113.104 114.554 -0.287 0.000 3.403 209 T HA 0.239 4.589 4.350 -0.000 0.000 0.308 209 T C 0.631 175.276 174.700 -0.093 0.000 0.952 209 T CA -0.276 61.725 62.100 -0.165 0.000 0.970 209 T CB -0.339 68.456 68.868 -0.122 0.000 1.189 209 T HN 0.204 nan 8.240 nan 0.000 0.528 210 G N 0.630 109.374 108.800 -0.093 0.000 2.364 210 G HA2 0.527 4.487 3.960 -0.000 0.000 0.267 210 G HA3 0.527 4.487 3.960 -0.000 0.000 0.267 210 G C 1.213 176.103 174.900 -0.016 0.000 1.233 210 G CA -0.153 44.926 45.100 -0.034 0.000 0.885 210 G HN 0.499 nan 8.290 nan 0.000 0.490 211 A N 2.893 125.722 122.820 0.015 0.000 1.997 211 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 211 A C 2.230 179.819 177.584 0.009 0.000 1.172 211 A CA 1.951 53.996 52.037 0.012 0.000 0.645 211 A CB -0.286 18.731 19.000 0.029 0.000 0.813 211 A HN 0.839 nan 8.150 nan 0.000 0.454 212 L N -1.217 120.015 121.223 0.015 0.000 2.049 212 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 212 L C 2.216 179.091 176.870 0.009 0.000 1.074 212 L CA 1.952 56.800 54.840 0.015 0.000 0.749 212 L CB -0.721 41.351 42.059 0.022 0.000 0.907 212 L HN 0.305 nan 8.230 nan 0.000 0.439 213 L N -0.414 120.809 121.223 0.000 0.000 2.043 213 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 213 L C 2.501 179.369 176.870 -0.004 0.000 1.075 213 L CA 2.595 57.434 54.840 -0.002 0.000 0.752 213 L CB -0.793 41.246 42.059 -0.033 0.000 0.891 213 L HN 0.688 nan 8.230 nan 0.000 0.432 214 T N -4.731 109.808 114.554 -0.024 0.000 2.735 214 T HA -0.157 4.193 4.350 -0.000 0.000 0.256 214 T C 1.763 176.465 174.700 0.003 0.000 1.042 214 T CA 1.357 63.445 62.100 -0.020 0.000 1.147 214 T CB -1.350 67.493 68.868 -0.041 0.000 0.865 214 T HN 0.488 nan 8.240 nan 0.000 0.421 215 T N 0.606 115.161 114.554 0.002 0.000 3.163 215 T HA 0.067 4.417 4.350 -0.000 0.000 0.260 215 T C 1.905 176.613 174.700 0.014 0.000 1.156 215 T CA 0.941 63.046 62.100 0.008 0.000 1.072 215 T CB -0.631 68.240 68.868 0.003 0.000 0.937 215 T HN 0.598 nan 8.240 nan 0.000 0.528 216 S N -0.563 115.147 115.700 0.017 0.000 2.523 216 S HA 0.536 5.006 4.470 -0.000 0.000 0.217 216 S C 1.764 176.382 174.600 0.029 0.000 0.996 216 S CA 0.227 58.439 58.200 0.019 0.000 0.921 216 S CB -0.027 63.184 63.200 0.019 0.000 0.829 216 S HN 1.102 nan 8.310 nan 0.000 0.495 217 G N 0.157 108.979 108.800 0.037 0.000 2.179 217 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 217 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 217 G C 0.638 175.578 174.900 0.066 0.000 0.990 217 G CA -0.094 45.036 45.100 0.049 0.000 0.646 217 G HN 0.549 nan 8.290 nan 0.000 0.517 218 C N 1.039 120.379 119.300 0.066 0.000 2.539 218 C HA 0.562 5.022 4.460 -0.000 0.000 0.271 218 C C 2.477 177.568 174.990 0.168 0.000 1.412 218 C CA 1.282 60.354 59.018 0.090 0.000 1.729 218 C CB -1.031 26.749 27.740 0.067 0.000 1.739 218 C HN 0.924 nan 8.230 nan 0.000 0.570 219 A N -0.448 122.473 122.820 0.169 0.000 2.469 219 A HA 0.264 4.584 4.320 -0.000 0.000 0.245 219 A C 0.775 178.533 177.584 0.291 0.000 1.221 219 A CA -0.294 51.918 52.037 0.293 0.000 0.946 219 A CB -0.065 18.979 19.000 0.073 0.000 1.049 219 A HN 0.537 nan 8.150 nan 0.000 0.529 220 R N 1.572 122.178 120.500 0.176 0.000 2.619 220 R HA 0.082 4.422 4.340 -0.000 0.000 0.268 220 R C -0.276 176.118 176.300 0.157 0.000 0.990 220 R CA 1.092 57.277 56.100 0.140 0.000 1.092 220 R CB -0.039 30.319 30.300 0.097 0.000 0.935 220 R HN 0.433 nan 8.270 nan 0.000 0.415 221 D N -0.177 120.307 120.400 0.139 0.000 3.041 221 D HA -0.251 4.389 4.640 -0.000 0.000 0.220 221 D C -0.495 175.885 176.300 0.134 0.000 1.157 221 D CA 0.787 54.852 54.000 0.110 0.000 0.876 221 D CB -1.051 39.785 40.800 0.061 0.000 1.107 221 D HN 0.539 nan 8.370 nan 0.000 0.422 222 W N 2.399 123.710 121.300 0.019 0.000 2.193 222 W HA 0.139 4.799 4.660 -0.000 0.000 0.338 222 W C -1.499 175.036 176.519 0.027 0.000 1.310 222 W CA -0.388 56.970 57.345 0.021 0.000 1.243 222 W CB 0.341 29.810 29.460 0.016 0.000 1.165 222 W HN -0.018 nan 8.180 nan 0.000 0.566 223 P HA 0.032 nan 4.420 nan 0.000 0.257 223 P C -0.438 176.603 177.300 -0.431 0.000 1.737 223 P CA -0.125 62.554 63.100 -0.701 0.000 1.130 223 P CB -0.038 31.448 31.700 -0.355 0.000 1.572 224 D N 0.879 121.144 120.400 -0.225 0.000 2.383 224 D HA 0.237 4.877 4.640 -0.000 0.000 0.252 224 D C 1.516 177.729 176.300 -0.146 0.000 1.166 224 D CA 1.617 55.542 54.000 -0.126 0.000 0.879 224 D CB 0.389 41.160 40.800 -0.048 0.000 1.164 224 D HN 0.323 nan 8.370 nan 0.000 0.462 225 G N 3.558 112.304 108.800 -0.089 0.000 2.225 225 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 225 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 225 G C 0.711 175.577 174.900 -0.057 0.000 0.988 225 G CA 0.433 45.500 45.100 -0.056 0.000 0.625 225 G HN 0.585 nan 8.290 nan 0.000 0.527 226 R N 0.468 120.875 120.500 -0.155 0.000 2.571 226 R HA 0.743 5.083 4.340 -0.000 0.000 0.259 226 R C 0.954 177.335 176.300 0.135 0.000 1.226 226 R CA 0.912 56.940 56.100 -0.120 0.000 1.157 226 R CB 0.414 30.436 30.300 -0.463 0.000 1.220 226 R HN 1.563 nan 8.270 nan 0.000 0.605 227 G N -1.023 107.982 108.800 0.342 0.000 2.359 227 G HA2 0.165 4.125 3.960 -0.000 0.000 0.314 227 G HA3 0.165 4.125 3.960 -0.000 0.000 0.314 227 G C -1.788 173.373 174.900 0.436 0.000 1.364 227 G CA -0.755 44.541 45.100 0.326 0.000 0.978 227 G HN 0.561 nan 8.290 nan 0.000 0.615 228 I N -0.177 120.576 120.570 0.305 0.000 2.466 228 I HA 0.720 4.890 4.170 -0.000 0.000 0.289 228 I C -0.759 175.602 176.117 0.408 0.000 1.026 228 I CA -1.333 60.201 61.300 0.391 0.000 1.078 228 I CB 1.308 39.459 38.000 0.251 0.000 1.249 228 I HN 0.814 nan 8.210 nan 0.000 0.429 229 W N 8.833 130.287 121.300 0.256 0.000 2.365 229 W HA 0.545 5.205 4.660 0.000 0.000 0.316 229 W C -1.036 175.552 176.519 0.114 0.000 1.164 229 W CA 0.218 57.622 57.345 0.097 0.000 1.204 229 W CB 0.629 30.133 29.460 0.075 0.000 1.213 229 W HN 0.688 nan 8.180 nan 0.000 0.539 230 H N 2.282 121.036 119.070 -0.526 0.000 3.042 230 H HA 0.420 4.976 4.556 -0.000 0.000 0.346 230 H C -1.094 173.736 175.328 -0.830 0.000 1.294 230 H CA -1.419 54.358 56.048 -0.452 0.000 1.141 230 H CB 0.359 30.072 29.762 -0.082 0.000 1.872 230 H HN 0.466 nan 8.280 nan 0.000 0.541 231 N N 0.695 119.314 118.700 -0.135 0.000 2.476 231 N HA 0.154 4.894 4.740 -0.000 0.000 0.276 231 N C 0.319 175.800 175.510 -0.047 0.000 1.204 231 N CA -0.530 52.471 53.050 -0.082 0.000 0.974 231 N CB 0.399 38.940 38.487 0.089 0.000 1.204 231 N HN 0.666 nan 8.380 nan 0.000 0.543 232 N N 0.465 119.149 118.700 -0.027 0.000 2.037 232 N HA -0.199 4.541 4.740 -0.000 0.000 0.196 232 N C 0.798 176.230 175.510 -0.130 0.000 1.034 232 N CA 1.666 54.683 53.050 -0.056 0.000 0.861 232 N CB -0.189 38.289 38.487 -0.015 0.000 1.039 232 N HN 0.709 nan 8.380 nan 0.000 0.427 233 E N 0.821 120.981 120.200 -0.066 0.000 2.409 233 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 233 E C -0.071 176.481 176.600 -0.080 0.000 1.024 233 E CA 0.151 56.526 56.400 -0.041 0.000 0.861 233 E CB -0.072 29.645 29.700 0.028 0.000 0.788 233 E HN 0.250 nan 8.360 nan 0.000 0.521 234 K N 1.013 121.295 120.400 -0.197 0.000 3.148 234 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 234 K C 0.071 176.756 176.600 0.143 0.000 0.996 234 K CA 0.710 56.831 56.287 -0.277 0.000 0.737 234 K CB -1.189 30.811 32.500 -0.834 0.000 1.308 234 K HN 0.345 nan 8.250 nan 0.000 0.470 235 N N -0.194 118.622 118.700 0.193 0.000 2.159 235 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 235 N C -0.437 175.287 175.510 0.356 0.000 1.223 235 N CA -0.186 53.025 53.050 0.268 0.000 0.896 235 N CB 0.484 39.093 38.487 0.202 0.000 1.064 235 N HN 0.167 nan 8.380 nan 0.000 0.518 236 F N 0.934 121.001 119.950 0.196 0.000 2.573 236 F HA 0.667 5.194 4.527 -0.000 0.000 0.316 236 F C -1.839 174.199 175.800 0.398 0.000 1.148 236 F CA -0.977 57.175 58.000 0.253 0.000 0.940 236 F CB 1.110 40.250 39.000 0.232 0.000 1.214 236 F HN -0.138 nan 8.300 nan 0.000 0.448 237 L N 4.991 126.085 121.223 -0.215 0.000 2.502 237 L HA 0.833 5.173 4.340 -0.000 0.000 0.253 237 L C -1.322 175.510 176.870 -0.064 0.000 1.070 237 L CA -1.201 53.743 54.840 0.173 0.000 0.871 237 L CB 1.795 44.025 42.059 0.285 0.000 1.487 237 L HN 0.276 nan 8.230 nan 0.000 0.408 238 V N -0.499 119.576 119.914 0.269 0.000 2.569 238 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 238 V C -1.333 175.006 176.094 0.408 0.000 1.044 238 V CA -0.434 61.928 62.300 0.104 0.000 0.874 238 V CB 1.771 33.526 31.823 -0.114 0.000 1.002 238 V HN 0.550 nan 8.190 nan 0.000 0.424 239 W N 4.842 126.254 121.300 0.186 0.000 2.261 239 W HA 0.665 5.325 4.660 -0.000 0.000 0.323 239 W C -0.114 176.519 176.519 0.190 0.000 1.243 239 W CA -1.218 56.315 57.345 0.313 0.000 1.210 239 W CB 0.706 30.387 29.460 0.369 0.000 1.149 239 W HN 0.323 nan 8.180 nan 0.000 0.562 240 I N 4.503 125.333 120.570 0.434 0.000 2.447 240 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 240 I C -0.063 176.103 176.117 0.081 0.000 1.023 240 I CA -0.893 60.521 61.300 0.190 0.000 1.083 240 I CB 1.440 39.491 38.000 0.085 0.000 1.245 240 I HN 0.415 nan 8.210 nan 0.000 0.434 241 N N 3.476 122.200 118.700 0.039 0.000 2.776 241 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 241 N C 0.521 175.918 175.510 -0.190 0.000 1.111 241 N CA 1.051 54.084 53.050 -0.028 0.000 0.711 241 N CB -0.636 37.821 38.487 -0.050 0.000 1.065 241 N HN 0.793 nan 8.380 nan 0.000 0.556 242 E N 0.815 120.853 120.200 -0.270 0.000 3.257 242 E HA 0.048 4.398 4.350 -0.000 0.000 0.402 242 E C 1.278 177.827 176.600 -0.084 0.000 0.383 242 E CA 0.090 56.286 56.400 -0.341 0.000 2.262 242 E CB 0.136 29.389 29.700 -0.745 0.000 2.162 242 E HN 0.365 nan 8.360 nan 0.000 0.484 243 E N 0.004 120.182 120.200 -0.037 0.000 2.072 243 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 243 E C -0.069 176.526 176.600 -0.008 0.000 0.985 243 E CA 0.987 57.395 56.400 0.013 0.000 0.801 243 E CB 0.181 29.909 29.700 0.047 0.000 0.750 243 E HN 0.215 nan 8.360 nan 0.000 0.452 244 D N -2.201 118.201 120.400 0.004 0.000 2.506 244 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 244 D C 0.672 176.962 176.300 -0.017 0.000 1.089 244 D CA -0.461 53.500 54.000 -0.064 0.000 1.050 244 D CB 0.646 41.431 40.800 -0.025 0.000 1.221 244 D HN 0.196 nan 8.370 nan 0.000 0.589 245 H N -0.519 118.554 119.070 0.005 0.000 2.284 245 H HA 0.130 4.686 4.556 -0.000 0.000 0.304 245 H C 0.341 175.669 175.328 -0.001 0.000 1.069 245 H CA 0.713 56.752 56.048 -0.016 0.000 1.327 245 H CB 0.343 30.084 29.762 -0.036 0.000 1.387 245 H HN 0.122 nan 8.280 nan 0.000 0.498 246 I N 0.962 121.605 120.570 0.122 0.000 2.465 246 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 246 I C -0.492 175.651 176.117 0.044 0.000 1.014 246 I CA -0.862 60.474 61.300 0.060 0.000 1.093 246 I CB 2.130 40.121 38.000 -0.015 0.000 1.267 246 I HN 0.059 nan 8.210 nan 0.000 0.431 247 R N 4.894 125.434 120.500 0.068 0.000 2.393 247 R HA 0.535 4.875 4.340 -0.000 0.000 0.315 247 R C -1.129 175.090 176.300 -0.134 0.000 0.952 247 R CA -0.868 55.214 56.100 -0.031 0.000 0.842 247 R CB 2.305 32.568 30.300 -0.062 0.000 1.163 247 R HN 0.353 nan 8.270 nan 0.000 0.450 248 V N 5.957 125.788 119.914 -0.138 0.000 2.406 248 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 248 V C 0.499 176.521 176.094 -0.119 0.000 1.043 248 V CA -0.368 61.809 62.300 -0.205 0.000 0.915 248 V CB 1.095 32.806 31.823 -0.186 0.000 0.988 248 V HN 0.540 nan 8.190 nan 0.000 0.466 249 I N 3.840 124.249 120.570 -0.269 0.000 2.569 249 I HA 0.578 4.748 4.170 -0.000 0.000 0.296 249 I C -0.122 176.005 176.117 0.016 0.000 1.028 249 I CA -0.274 60.951 61.300 -0.124 0.000 1.082 249 I CB 2.238 40.072 38.000 -0.276 0.000 1.264 249 I HN 0.582 nan 8.210 nan 0.000 0.429 250 S N 7.670 123.513 115.700 0.240 0.000 2.594 250 S HA 0.899 5.369 4.470 -0.000 0.000 0.296 250 S C -0.708 174.001 174.600 0.181 0.000 1.124 250 S CA -0.584 57.817 58.200 0.335 0.000 1.011 250 S CB 0.904 64.415 63.200 0.520 0.000 1.016 250 S HN 0.667 nan 8.310 nan 0.000 0.485 251 M N 2.924 122.628 119.600 0.173 0.000 2.880 251 M HA 0.671 5.151 4.480 -0.000 0.000 0.269 251 M C -1.747 174.622 176.300 0.114 0.000 1.248 251 M CA -0.889 54.468 55.300 0.094 0.000 0.821 251 M CB 1.785 34.398 32.600 0.022 0.000 1.650 251 M HN 0.737 nan 8.290 nan 0.000 0.479 252 Q N 0.017 119.852 119.800 0.059 0.000 2.943 252 Q HA 0.520 4.860 4.340 -0.000 0.000 0.305 252 Q C -2.133 173.885 176.000 0.031 0.000 0.873 252 Q CA -1.236 54.609 55.803 0.072 0.000 0.773 252 Q CB 1.756 30.547 28.738 0.087 0.000 1.501 252 Q HN 0.773 nan 8.270 nan 0.000 0.442 253 K N 0.008 120.435 120.400 0.046 0.000 2.098 253 K HA 0.772 5.092 4.320 -0.000 0.000 0.261 253 K C -0.127 176.505 176.600 0.053 0.000 0.987 253 K CA 0.808 57.118 56.287 0.039 0.000 0.916 253 K CB 1.497 34.025 32.500 0.047 0.000 1.039 253 K HN 0.973 nan 8.250 nan 0.000 0.455 254 G N 0.036 108.870 108.800 0.058 0.000 2.712 254 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.683 254 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.683 254 G C 0.298 175.258 174.900 0.101 0.000 1.320 254 G CA -0.540 44.607 45.100 0.077 0.000 0.847 254 G HN 0.747 nan 8.290 nan 0.000 0.553 255 G N -0.982 107.905 108.800 0.144 0.000 3.314 255 G HA2 0.357 4.317 3.960 -0.000 0.000 0.238 255 G HA3 0.357 4.317 3.960 -0.000 0.000 0.238 255 G C 0.443 175.487 174.900 0.239 0.000 1.184 255 G CA 0.856 46.102 45.100 0.243 0.000 0.806 255 G HN 0.685 nan 8.290 nan 0.000 0.536 256 D N 1.261 121.745 120.400 0.141 0.000 2.745 256 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 256 D C 1.806 178.175 176.300 0.115 0.000 1.088 256 D CA -0.178 53.883 54.000 0.101 0.000 1.054 256 D CB -0.085 40.760 40.800 0.075 0.000 1.132 256 D HN 0.167 nan 8.370 nan 0.000 0.464 257 L N 1.143 122.463 121.223 0.162 0.000 2.043 257 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 257 L C 2.288 179.242 176.870 0.140 0.000 1.075 257 L CA 1.433 56.375 54.840 0.170 0.000 0.752 257 L CB -0.002 42.227 42.059 0.283 0.000 0.891 257 L HN 0.186 nan 8.230 nan 0.000 0.432 258 K N -0.445 120.022 120.400 0.111 0.000 2.026 258 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 258 K C 2.049 178.707 176.600 0.096 0.000 1.048 258 K CA 1.463 57.842 56.287 0.154 0.000 0.929 258 K CB -0.185 32.390 32.500 0.124 0.000 0.713 258 K HN 0.389 nan 8.250 nan 0.000 0.439 259 A N 0.545 123.400 122.820 0.060 0.000 1.892 259 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 259 A C 2.270 179.865 177.584 0.018 0.000 1.188 259 A CA 2.051 54.097 52.037 0.015 0.000 0.631 259 A CB -0.921 18.102 19.000 0.039 0.000 0.822 259 A HN 0.192 nan 8.150 nan 0.000 0.447 260 V N -1.283 118.682 119.914 0.085 0.000 2.287 260 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 260 V C 2.302 178.519 176.094 0.205 0.000 1.053 260 V CA 2.174 64.554 62.300 0.132 0.000 1.027 260 V CB -0.921 30.974 31.823 0.120 0.000 0.646 260 V HN 0.639 nan 8.190 nan 0.000 0.447 261 F N 0.860 120.813 119.950 0.005 0.000 2.293 261 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 261 F C 2.603 178.382 175.800 -0.035 0.000 1.086 261 F CA 1.392 59.410 58.000 0.031 0.000 1.375 261 F CB -0.593 38.421 39.000 0.024 0.000 1.045 261 F HN 0.155 nan 8.300 nan 0.000 0.516 262 S N 0.187 115.636 115.700 -0.418 0.000 2.355 262 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 262 S C 2.447 176.871 174.600 -0.294 0.000 1.031 262 S CA 1.192 58.929 58.200 -0.771 0.000 0.993 262 S CB -0.474 62.163 63.200 -0.938 0.000 0.859 262 S HN 0.500 nan 8.310 nan 0.000 0.453 263 R N -0.847 119.582 120.500 -0.119 0.000 2.096 263 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 263 R C 2.186 178.481 176.300 -0.009 0.000 1.127 263 R CA 1.603 57.666 56.100 -0.062 0.000 0.968 263 R CB -0.559 29.759 30.300 0.030 0.000 0.861 263 R HN 0.563 nan 8.270 nan 0.000 0.440 264 F N 1.064 121.023 119.950 0.015 0.000 2.046 264 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 264 F C 2.175 178.005 175.800 0.050 0.000 1.123 264 F CA 1.784 59.866 58.000 0.138 0.000 1.199 264 F CB -0.665 38.468 39.000 0.221 0.000 0.972 264 F HN 0.082 nan 8.300 nan 0.000 0.474 265 A N 1.011 123.843 122.820 0.020 0.000 1.859 265 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 265 A C 2.449 179.909 177.584 -0.206 0.000 1.198 265 A CA 2.018 53.973 52.037 -0.137 0.000 0.629 265 A CB -1.163 17.707 19.000 -0.217 0.000 0.830 265 A HN 0.493 nan 8.150 nan 0.000 0.446 266 R N -0.948 119.433 120.500 -0.198 0.000 2.122 266 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 266 R C 2.360 178.495 176.300 -0.276 0.000 1.129 266 R CA 2.128 58.105 56.100 -0.205 0.000 0.925 266 R CB -0.959 29.219 30.300 -0.203 0.000 0.850 266 R HN 0.518 nan 8.270 nan 0.000 0.431 267 G N 1.035 109.576 108.800 -0.431 0.000 2.402 267 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 267 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 267 G C 1.376 176.140 174.900 -0.226 0.000 1.162 267 G CA 0.673 45.393 45.100 -0.634 0.000 0.777 267 G HN 0.348 nan 8.290 nan 0.000 0.539 268 L N 0.471 121.544 121.223 -0.250 0.000 2.042 268 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 268 L C 2.631 179.389 176.870 -0.186 0.000 1.076 268 L CA 1.504 56.174 54.840 -0.283 0.000 0.749 268 L CB -0.513 41.170 42.059 -0.628 0.000 0.893 268 L HN 0.220 nan 8.230 nan 0.000 0.432 269 L N -0.774 120.345 121.223 -0.174 0.000 2.017 269 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 269 L C 2.730 179.543 176.870 -0.095 0.000 1.073 269 L CA 1.288 56.062 54.840 -0.110 0.000 0.745 269 L CB -0.670 41.333 42.059 -0.093 0.000 0.894 269 L HN 0.307 nan 8.230 nan 0.000 0.432 270 E N -0.165 119.968 120.200 -0.112 0.000 2.070 270 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 270 E C 2.267 178.818 176.600 -0.082 0.000 1.004 270 E CA 1.512 57.856 56.400 -0.093 0.000 0.805 270 E CB -0.459 29.177 29.700 -0.108 0.000 0.744 270 E HN 0.290 nan 8.360 nan 0.000 0.451 271 V N 1.707 121.566 119.914 -0.091 0.000 2.220 271 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 271 V C 2.309 178.354 176.094 -0.082 0.000 1.056 271 V CA 2.270 64.511 62.300 -0.098 0.000 1.016 271 V CB -0.600 31.159 31.823 -0.106 0.000 0.639 271 V HN 0.297 nan 8.190 nan 0.000 0.446 272 E N -0.518 119.637 120.200 -0.075 0.000 2.130 272 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 272 E C 2.443 179.027 176.600 -0.027 0.000 0.998 272 E CA 1.527 57.901 56.400 -0.042 0.000 0.806 272 E CB -0.249 29.437 29.700 -0.023 0.000 0.738 272 E HN 0.495 nan 8.360 nan 0.000 0.459 273 R N 0.958 121.435 120.500 -0.038 0.000 2.075 273 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 273 R C 2.268 178.548 176.300 -0.033 0.000 1.126 273 R CA 1.021 57.101 56.100 -0.034 0.000 0.963 273 R CB -0.223 30.053 30.300 -0.039 0.000 0.858 273 R HN 0.160 nan 8.270 nan 0.000 0.435 274 L N 0.362 121.561 121.223 -0.040 0.000 2.027 274 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 274 L C 2.747 179.609 176.870 -0.014 0.000 1.074 274 L CA 1.004 55.824 54.840 -0.033 0.000 0.745 274 L CB -0.325 41.705 42.059 -0.048 0.000 0.898 274 L HN 0.223 nan 8.230 nan 0.000 0.433 275 M N -0.110 119.485 119.600 -0.008 0.000 2.144 275 M HA -0.280 4.200 4.480 -0.000 0.000 0.260 275 M C 2.281 178.602 176.300 0.035 0.000 1.067 275 M CA 1.744 57.072 55.300 0.047 0.000 1.095 275 M CB -1.007 31.607 32.600 0.023 0.000 1.365 275 M HN 0.228 nan 8.290 nan 0.000 0.406 276 K N 0.168 120.565 120.400 -0.006 0.000 2.217 276 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 276 K C 1.864 178.426 176.600 -0.062 0.000 1.051 276 K CA 1.215 57.483 56.287 -0.031 0.000 0.952 276 K CB 0.066 32.551 32.500 -0.025 0.000 0.736 276 K HN 0.348 nan 8.250 nan 0.000 0.453 277 E N -0.105 120.064 120.200 -0.051 0.000 2.072 277 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 277 E C 1.450 177.997 176.600 -0.088 0.000 0.982 277 E CA 1.131 57.496 56.400 -0.058 0.000 0.803 277 E CB 0.046 29.723 29.700 -0.038 0.000 0.755 277 E HN 0.369 nan 8.360 nan 0.000 0.453 278 C N -0.123 119.122 119.300 -0.091 0.000 2.491 278 C HA 0.187 4.647 4.460 -0.000 0.000 0.277 278 C C 1.607 176.299 174.990 -0.496 0.000 1.455 278 C CA 0.732 59.656 59.018 -0.157 0.000 1.758 278 C CB -0.917 26.854 27.740 0.052 0.000 1.745 278 C HN 0.782 nan 8.230 nan 0.000 0.558 279 G N -0.375 108.174 108.800 -0.418 0.000 2.163 279 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 279 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 279 G C -0.334 174.314 174.900 -0.420 0.000 0.991 279 G CA -0.168 44.688 45.100 -0.406 0.000 0.653 279 G HN 0.700 nan 8.290 nan 0.000 0.518 280 H N 0.434 119.484 119.070 -0.033 0.000 2.556 280 H HA 0.557 5.113 4.556 -0.000 0.000 0.310 280 H C 1.013 176.326 175.328 -0.025 0.000 1.057 280 H CA 0.033 56.061 56.048 -0.033 0.000 1.264 280 H CB 1.365 31.100 29.762 -0.045 0.000 1.404 280 H HN 0.419 nan 8.280 nan 0.000 0.462 281 G N 2.701 111.542 108.800 0.069 0.000 2.569 281 G HA2 0.325 4.285 3.960 -0.000 0.000 0.249 281 G HA3 0.325 4.285 3.960 -0.000 0.000 0.249 281 G C -0.398 174.542 174.900 0.067 0.000 1.216 281 G CA -0.633 44.493 45.100 0.044 0.000 0.845 281 G HN 0.495 nan 8.290 nan 0.000 0.568 282 L N 1.074 122.348 121.223 0.085 0.000 2.325 282 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 282 L C 0.667 177.616 176.870 0.132 0.000 1.023 282 L CA -0.796 54.121 54.840 0.128 0.000 0.811 282 L CB 1.999 44.178 42.059 0.200 0.000 1.249 282 L HN 0.470 nan 8.230 nan 0.000 0.431 283 M N 3.150 122.811 119.600 0.101 0.000 2.390 283 M HA -0.004 4.476 4.480 -0.000 0.000 0.353 283 M C -0.627 175.706 176.300 0.055 0.000 1.623 283 M CA 0.891 56.210 55.300 0.031 0.000 1.065 283 M CB -0.222 32.364 32.600 -0.023 0.000 2.025 283 M HN 0.467 nan 8.290 nan 0.000 0.461 284 H N 2.735 121.722 119.070 -0.137 0.000 2.961 284 H HA 0.533 5.089 4.556 -0.000 0.000 0.371 284 H C -1.571 173.615 175.328 -0.236 0.000 1.190 284 H CA -0.937 54.967 56.048 -0.240 0.000 1.138 284 H CB 1.424 31.001 29.762 -0.309 0.000 1.816 284 H HN 0.710 nan 8.280 nan 0.000 0.551 285 N N 1.906 120.253 118.700 -0.589 0.000 2.258 285 N HA 0.139 4.879 4.740 -0.000 0.000 0.299 285 N C -0.124 175.264 175.510 -0.203 0.000 1.047 285 N CA -0.464 52.392 53.050 -0.323 0.000 0.814 285 N CB 1.856 40.085 38.487 -0.430 0.000 1.413 285 N HN 0.661 nan 8.380 nan 0.000 0.478 286 D N 1.166 121.562 120.400 -0.006 0.000 2.123 286 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 286 D C 1.455 177.774 176.300 0.031 0.000 0.992 286 D CA 1.400 55.435 54.000 0.058 0.000 0.833 286 D CB 0.339 41.166 40.800 0.045 0.000 0.954 286 D HN 0.477 nan 8.370 nan 0.000 0.455 287 R N -0.867 119.626 120.500 -0.012 0.000 2.112 287 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 287 R C 1.179 177.470 176.300 -0.016 0.000 1.080 287 R CA 0.491 56.617 56.100 0.044 0.000 0.996 287 R CB 0.223 30.572 30.300 0.083 0.000 0.902 287 R HN 0.215 nan 8.270 nan 0.000 0.449 288 L N -0.139 120.931 121.223 -0.255 0.000 2.910 288 L HA 0.334 4.674 4.340 -0.000 0.000 0.252 288 L C 0.939 177.410 176.870 -0.666 0.000 1.195 288 L CA -0.080 54.471 54.840 -0.481 0.000 1.003 288 L CB 0.872 42.571 42.059 -0.600 0.000 1.328 288 L HN 0.286 nan 8.230 nan 0.000 0.540 289 G N 0.246 108.650 108.800 -0.660 0.000 2.596 289 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.295 289 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.295 289 G C -0.289 173.914 174.900 -1.162 0.000 1.240 289 G CA 0.090 44.623 45.100 -0.945 0.000 0.985 289 G HN 0.149 nan 8.290 nan 0.000 0.555 290 Y N 0.353 120.297 120.300 -0.594 0.000 2.336 290 Y HA 0.573 5.123 4.550 0.000 0.000 0.331 290 Y C 1.167 176.842 175.900 -0.376 0.000 1.211 290 Y CA 0.065 57.940 58.100 -0.374 0.000 1.346 290 Y CB 0.664 39.024 38.460 -0.167 0.000 1.271 290 Y HN 0.474 nan 8.280 nan 0.000 0.538 291 I N 2.233 122.722 120.570 -0.135 0.000 2.474 291 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 291 I C -0.667 175.388 176.117 -0.103 0.000 1.005 291 I CA -0.280 60.892 61.300 -0.214 0.000 1.113 291 I CB 1.395 39.155 38.000 -0.400 0.000 1.289 291 I HN 0.537 nan 8.210 nan 0.000 0.436 292 C N 2.295 121.577 119.300 -0.030 0.000 3.028 292 C HA 0.337 4.797 4.460 -0.000 0.000 0.338 292 C C 2.013 177.072 174.990 0.115 0.000 1.366 292 C CA -0.209 58.811 59.018 0.003 0.000 1.610 292 C CB 2.051 29.786 27.740 -0.009 0.000 2.063 292 C HN 0.910 nan 8.230 nan 0.000 0.463 293 T N 0.034 114.618 114.554 0.050 0.000 2.699 293 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 293 T C 0.638 175.394 174.700 0.092 0.000 1.036 293 T CA 1.526 63.676 62.100 0.083 0.000 1.147 293 T CB -0.107 68.770 68.868 0.015 0.000 0.862 293 T HN 0.788 nan 8.240 nan 0.000 0.446 294 C N 1.845 121.180 119.300 0.059 0.000 2.341 294 C HA 0.417 4.877 4.460 -0.000 0.000 0.338 294 C C -1.343 173.680 174.990 0.055 0.000 1.257 294 C CA -2.323 56.708 59.018 0.023 0.000 1.883 294 C CB 1.185 28.927 27.740 0.005 0.000 2.334 294 C HN 0.260 nan 8.230 nan 0.000 0.524 295 P HA -0.165 nan 4.420 nan 0.000 0.217 295 P C 1.586 178.989 177.300 0.171 0.000 1.151 295 P CA 2.828 65.998 63.100 0.117 0.000 0.849 295 P CB -0.100 31.664 31.700 0.106 0.000 0.787 296 T N -4.395 110.196 114.554 0.063 0.000 2.915 296 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 296 T C 0.997 175.742 174.700 0.075 0.000 1.071 296 T CA 0.866 62.979 62.100 0.022 0.000 1.132 296 T CB -0.881 67.843 68.868 -0.240 0.000 0.878 296 T HN 0.015 nan 8.240 nan 0.000 0.479 297 N N 1.925 120.641 118.700 0.027 0.000 3.124 297 N HA 0.414 5.154 4.740 -0.000 0.000 0.284 297 N C -0.641 174.849 175.510 -0.032 0.000 1.209 297 N CA 0.214 53.261 53.050 -0.005 0.000 1.149 297 N CB 0.037 38.521 38.487 -0.006 0.000 1.434 297 N HN 0.543 nan 8.380 nan 0.000 0.529 298 M N -1.305 118.233 119.600 -0.104 0.000 2.618 298 M HA 0.399 4.879 4.480 -0.000 0.000 0.281 298 M C 0.866 176.934 176.300 -0.386 0.000 1.267 298 M CA -0.596 54.559 55.300 -0.242 0.000 0.845 298 M CB 2.464 34.890 32.600 -0.289 0.000 1.732 298 M HN 0.459 nan 8.290 nan 0.000 0.461 299 G N 0.929 109.386 108.800 -0.573 0.000 2.609 299 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.288 299 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.288 299 G C 0.656 175.331 174.900 -0.375 0.000 1.211 299 G CA 1.220 45.727 45.100 -0.990 0.000 0.963 299 G HN 0.939 nan 8.290 nan 0.000 0.541 300 T N -0.927 113.602 114.554 -0.042 0.000 3.023 300 T HA 0.287 4.637 4.350 -0.000 0.000 0.266 300 T C 1.664 176.400 174.700 0.060 0.000 1.093 300 T CA 1.788 63.984 62.100 0.161 0.000 1.129 300 T CB -0.185 68.806 68.868 0.205 0.000 0.899 300 T HN 2.190 nan 8.240 nan 0.000 0.491 301 V N -0.055 119.847 119.914 -0.020 0.000 4.935 301 V HA -0.151 3.969 4.120 -0.000 0.000 0.273 301 V C 0.242 176.328 176.094 -0.013 0.000 0.517 301 V CA 0.578 62.858 62.300 -0.033 0.000 0.745 301 V CB -2.850 28.942 31.823 -0.051 0.000 0.647 301 V HN 0.540 nan 8.190 nan 0.000 1.220 302 V N 1.044 120.954 119.914 -0.008 0.000 2.370 302 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 302 V C 0.536 176.576 176.094 -0.089 0.000 1.029 302 V CA -0.316 61.960 62.300 -0.039 0.000 0.870 302 V CB 1.736 33.543 31.823 -0.028 0.000 0.984 302 V HN 0.544 nan 8.190 nan 0.000 0.451 303 R N 3.833 124.260 120.500 -0.121 0.000 2.320 303 R HA 0.700 5.040 4.340 -0.000 0.000 0.319 303 R C -0.373 175.828 176.300 -0.166 0.000 0.969 303 R CA -0.324 55.704 56.100 -0.120 0.000 0.857 303 R CB 1.218 31.464 30.300 -0.090 0.000 1.160 303 R HN 0.808 nan 8.270 nan 0.000 0.491 304 A N 2.873 125.595 122.820 -0.163 0.000 2.276 304 A HA 0.533 4.853 4.320 -0.000 0.000 0.316 304 A C -0.535 176.981 177.584 -0.114 0.000 1.229 304 A CA -0.468 51.459 52.037 -0.182 0.000 0.851 304 A CB 1.018 19.886 19.000 -0.220 0.000 1.165 304 A HN 0.769 nan 8.150 nan 0.000 0.513 305 S N 0.886 116.518 115.700 -0.114 0.000 2.595 305 S HA 0.818 5.288 4.470 -0.000 0.000 0.281 305 S C -0.622 173.909 174.600 -0.115 0.000 1.117 305 S CA -0.092 58.053 58.200 -0.091 0.000 0.873 305 S CB 1.398 64.550 63.200 -0.079 0.000 1.108 305 S HN 2.110 nan 8.310 nan 0.000 0.477 306 V N -0.542 119.309 119.914 -0.106 0.000 2.841 306 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 306 V C -1.146 174.928 176.094 -0.032 0.000 1.090 306 V CA -0.792 61.433 62.300 -0.126 0.000 0.930 306 V CB 1.311 33.009 31.823 -0.207 0.000 1.014 306 V HN 1.097 nan 8.190 nan 0.000 0.425 307 H N 4.760 123.792 119.070 -0.063 0.000 3.109 307 H HA 0.419 4.975 4.556 -0.000 0.000 0.266 307 H C -0.206 175.119 175.328 -0.006 0.000 1.334 307 H CA -0.252 55.773 56.048 -0.039 0.000 1.456 307 H CB 0.785 30.497 29.762 -0.084 0.000 1.587 307 H HN 0.552 nan 8.280 nan 0.000 0.500 308 L N 4.021 125.338 121.223 0.158 0.000 2.289 308 L HA 0.340 4.680 4.340 -0.000 0.000 0.285 308 L C 0.137 177.105 176.870 0.164 0.000 1.049 308 L CA -0.590 54.315 54.840 0.109 0.000 0.804 308 L CB 1.010 43.105 42.059 0.059 0.000 1.195 308 L HN 0.525 nan 8.230 nan 0.000 0.428 309 R N 4.686 125.264 120.500 0.130 0.000 2.428 309 R HA 0.578 4.918 4.340 -0.000 0.000 0.294 309 R C -1.038 175.334 176.300 0.121 0.000 1.000 309 R CA -0.473 55.701 56.100 0.123 0.000 0.960 309 R CB 0.855 31.181 30.300 0.043 0.000 1.076 309 R HN 0.678 nan 8.270 nan 0.000 0.475 310 L N 4.524 125.804 121.223 0.096 0.000 2.613 310 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 310 L C 0.613 177.498 176.870 0.026 0.000 1.453 310 L CA -0.351 54.502 54.840 0.021 0.000 0.725 310 L CB 1.432 43.373 42.059 -0.196 0.000 1.013 310 L HN 0.857 nan 8.230 nan 0.000 0.520 311 A N -0.358 122.535 122.820 0.123 0.000 2.225 311 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 311 A C 1.428 178.980 177.584 -0.054 0.000 1.164 311 A CA 1.645 53.723 52.037 0.068 0.000 0.710 311 A CB -0.247 18.810 19.000 0.094 0.000 0.780 311 A HN 0.510 nan 8.150 nan 0.000 0.473 312 F N -2.328 117.578 119.950 -0.074 0.000 2.537 312 F HA 0.245 4.772 4.527 -0.000 0.000 0.275 312 F C 1.749 177.474 175.800 -0.126 0.000 0.947 312 F CA 0.201 58.158 58.000 -0.072 0.000 1.238 312 F CB -0.483 38.490 39.000 -0.044 0.000 1.071 312 F HN 0.121 nan 8.300 nan 0.000 0.749 313 L N 1.054 122.270 121.223 -0.010 0.000 2.131 313 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 313 L C 2.438 179.049 176.870 -0.432 0.000 1.092 313 L CA 1.790 56.500 54.840 -0.217 0.000 0.759 313 L CB -0.462 41.404 42.059 -0.322 0.000 0.903 313 L HN 0.345 nan 8.230 nan 0.000 0.435 314 E N -0.368 119.499 120.200 -0.554 0.000 2.265 314 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 314 E C 1.617 178.112 176.600 -0.176 0.000 0.996 314 E CA 1.166 57.184 56.400 -0.635 0.000 0.832 314 E CB -0.022 29.481 29.700 -0.328 0.000 0.756 314 E HN 0.341 nan 8.360 nan 0.000 0.491 315 K N 0.337 120.677 120.400 -0.100 0.000 2.426 315 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 315 K C 0.459 177.078 176.600 0.032 0.000 1.028 315 K CA 0.161 56.437 56.287 -0.018 0.000 1.047 315 K CB 0.026 32.503 32.500 -0.038 0.000 0.821 315 K HN 0.271 nan 8.250 nan 0.000 0.513 316 H N 1.232 120.260 119.070 -0.069 0.000 2.610 316 H HA 0.040 4.596 4.556 -0.000 0.000 0.336 316 H C -1.679 173.673 175.328 0.039 0.000 1.087 316 H CA -1.669 54.367 56.048 -0.019 0.000 1.405 316 H CB 1.391 31.131 29.762 -0.037 0.000 1.460 316 H HN -0.091 nan 8.280 nan 0.000 0.538 317 P HA -0.153 nan 4.420 nan 0.000 0.215 317 P C 0.671 177.904 177.300 -0.113 0.000 1.157 317 P CA 1.366 64.318 63.100 -0.247 0.000 0.868 317 P CB 0.226 31.735 31.700 -0.319 0.000 0.788 318 R N -2.181 118.240 120.500 -0.131 0.000 2.320 318 R HA 0.090 4.430 4.340 -0.000 0.000 0.211 318 R C 1.936 178.375 176.300 0.232 0.000 0.931 318 R CA -0.368 55.786 56.100 0.090 0.000 1.071 318 R CB -0.686 29.695 30.300 0.135 0.000 1.025 318 R HN 0.060 nan 8.270 nan 0.000 0.495 319 F N 3.115 123.120 119.950 0.091 0.000 2.037 319 F HA -0.373 4.154 4.527 -0.000 0.000 0.296 319 F C 1.580 177.357 175.800 -0.039 0.000 1.132 319 F CA 1.810 59.822 58.000 0.019 0.000 1.211 319 F CB -0.478 38.506 39.000 -0.026 0.000 0.951 319 F HN 0.063 nan 8.300 nan 0.000 0.503 320 D N -0.202 120.096 120.400 -0.170 0.000 2.182 320 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 320 D C 2.206 178.402 176.300 -0.173 0.000 0.986 320 D CA 1.446 55.255 54.000 -0.318 0.000 0.847 320 D CB -0.482 40.182 40.800 -0.227 0.000 0.942 320 D HN 0.597 nan 8.370 nan 0.000 0.467 321 E N 0.304 120.464 120.200 -0.067 0.000 2.106 321 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 321 E C 2.115 178.693 176.600 -0.038 0.000 0.984 321 E CA 0.369 56.742 56.400 -0.045 0.000 0.806 321 E CB 0.008 29.705 29.700 -0.005 0.000 0.750 321 E HN 0.179 nan 8.360 nan 0.000 0.458 322 M N 0.369 119.970 119.600 0.001 0.000 2.099 322 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 322 M C 2.158 178.436 176.300 -0.037 0.000 1.067 322 M CA 1.146 56.451 55.300 0.009 0.000 1.124 322 M CB 0.037 32.677 32.600 0.067 0.000 1.353 322 M HN 0.151 nan 8.290 nan 0.000 0.410 323 L N -0.541 120.631 121.223 -0.086 0.000 2.042 323 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 323 L C 2.575 179.355 176.870 -0.150 0.000 1.076 323 L CA 1.426 56.186 54.840 -0.133 0.000 0.749 323 L CB -1.491 40.415 42.059 -0.255 0.000 0.893 323 L HN 0.474 nan 8.230 nan 0.000 0.432 324 G N -0.087 108.607 108.800 -0.176 0.000 2.450 324 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 324 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 324 G C 1.724 176.531 174.900 -0.154 0.000 1.130 324 G CA 0.710 45.685 45.100 -0.207 0.000 0.760 324 G HN 0.354 nan 8.290 nan 0.000 0.557 325 K N -0.492 119.854 120.400 -0.091 0.000 2.284 325 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 325 K C 2.191 178.768 176.600 -0.039 0.000 1.048 325 K CA -0.027 56.230 56.287 -0.052 0.000 0.987 325 K CB 0.019 32.503 32.500 -0.025 0.000 0.800 325 K HN 0.221 nan 8.250 nan 0.000 0.486 326 L N 0.721 121.920 121.223 -0.040 0.000 2.478 326 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 326 L C -0.136 176.721 176.870 -0.020 0.000 1.140 326 L CA 0.085 54.913 54.840 -0.019 0.000 0.842 326 L CB -0.157 41.896 42.059 -0.010 0.000 0.953 326 L HN 0.174 nan 8.230 nan 0.000 0.452 327 R N 0.680 121.142 120.500 -0.064 0.000 3.184 327 R HA -0.101 4.239 4.340 -0.000 0.000 0.257 327 R C -1.037 175.292 176.300 0.049 0.000 0.999 327 R CA 0.531 56.596 56.100 -0.057 0.000 0.670 327 R CB -2.474 27.821 30.300 -0.009 0.000 1.197 327 R HN 0.304 nan 8.270 nan 0.000 0.419 328 L N 0.015 121.247 121.223 0.014 0.000 2.376 328 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 328 L C 1.323 178.254 176.870 0.101 0.000 0.987 328 L CA -0.721 54.159 54.840 0.067 0.000 0.828 328 L CB 2.109 44.177 42.059 0.014 0.000 1.249 328 L HN 0.308 nan 8.230 nan 0.000 0.409 329 G N 2.139 111.078 108.800 0.232 0.000 2.614 329 G HA2 0.179 4.139 3.960 -0.000 0.000 0.239 329 G HA3 0.179 4.139 3.960 -0.000 0.000 0.239 329 G C -0.636 174.345 174.900 0.135 0.000 1.240 329 G CA -0.190 45.081 45.100 0.285 0.000 0.842 329 G HN 0.580 nan 8.290 nan 0.000 0.584 330 K N 0.837 121.316 120.400 0.131 0.000 2.507 330 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 330 K C -0.360 176.369 176.600 0.215 0.000 0.943 330 K CA -0.654 55.670 56.287 0.063 0.000 0.808 330 K CB 1.278 33.670 32.500 -0.180 0.000 1.142 330 K HN 0.639 nan 8.250 nan 0.000 0.426 331 R N 1.197 121.882 120.500 0.309 0.000 2.781 331 R HA 0.410 4.750 4.340 -0.000 0.000 0.269 331 R C -0.153 176.364 176.300 0.361 0.000 1.025 331 R CA -1.098 55.245 56.100 0.404 0.000 0.914 331 R CB 1.608 32.027 30.300 0.197 0.000 1.236 331 R HN 0.716 nan 8.270 nan 0.000 0.465 332 G N -0.542 108.348 108.800 0.150 0.000 2.621 332 G HA2 0.153 4.113 3.960 -0.000 0.000 0.271 332 G HA3 0.153 4.113 3.960 -0.000 0.000 0.271 332 G C 0.673 175.547 174.900 -0.043 0.000 1.236 332 G CA -0.335 44.752 45.100 -0.022 0.000 0.958 332 G HN 0.561 nan 8.290 nan 0.000 0.512 333 T N -0.611 113.870 114.554 -0.122 0.000 2.867 333 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 333 T C 2.135 176.822 174.700 -0.023 0.000 1.057 333 T CA 1.208 63.193 62.100 -0.192 0.000 1.136 333 T CB -0.047 68.681 68.868 -0.233 0.000 0.874 333 T HN 0.596 nan 8.240 nan 0.000 0.466 334 G N 0.401 109.203 108.800 0.002 0.000 3.042 334 G HA2 0.494 4.454 3.960 -0.000 0.000 0.212 334 G HA3 0.494 4.454 3.960 -0.000 0.000 0.212 334 G C 0.746 175.668 174.900 0.037 0.000 1.166 334 G CA 0.077 45.212 45.100 0.058 0.000 0.767 334 G HN 0.874 nan 8.290 nan 0.000 0.546 335 G N -0.058 108.752 108.800 0.016 0.000 2.548 335 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.208 335 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.208 335 G C 0.475 175.317 174.900 -0.096 0.000 1.308 335 G CA 0.302 45.416 45.100 0.024 0.000 0.924 335 G HN 0.216 nan 8.290 nan 0.000 0.540 336 E N -0.270 119.900 120.200 -0.050 0.000 2.164 336 E HA -0.295 4.055 4.350 -0.000 0.000 0.233 336 E C 2.362 178.737 176.600 -0.376 0.000 1.073 336 E CA 2.964 59.307 56.400 -0.094 0.000 0.941 336 E CB -0.343 29.342 29.700 -0.025 0.000 0.820 336 E HN 1.019 nan 8.360 nan 0.000 0.486 337 S N -0.424 114.970 115.700 -0.510 0.000 2.667 337 S HA 0.201 4.671 4.470 -0.000 0.000 0.251 337 S C -0.180 173.449 174.600 -1.618 0.000 1.075 337 S CA -0.026 57.486 58.200 -1.147 0.000 1.130 337 S CB 0.228 63.193 63.200 -0.392 0.000 0.795 337 S HN 0.261 nan 8.310 nan 0.000 0.462 338 S N 0.298 115.274 115.700 -1.207 0.000 2.541 338 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 338 S C -0.454 173.846 174.600 -0.500 0.000 1.133 338 S CA -1.021 56.758 58.200 -0.702 0.000 0.876 338 S CB 0.867 63.876 63.200 -0.319 0.000 1.105 338 S HN 0.279 nan 8.310 nan 0.000 0.470 339 L N 1.836 122.893 121.223 -0.278 0.000 2.600 339 L HA 0.698 5.038 4.340 -0.000 0.000 0.221 339 L C 1.122 177.877 176.870 -0.192 0.000 1.197 339 L CA -0.720 53.931 54.840 -0.315 0.000 0.838 339 L CB 0.104 42.078 42.059 -0.141 0.000 1.474 339 L HN 0.944 nan 8.230 nan 0.000 0.514 340 A N -0.075 122.658 122.820 -0.145 0.000 2.363 340 A HA 0.517 4.837 4.320 -0.000 0.000 0.270 340 A C -0.099 177.399 177.584 -0.143 0.000 1.121 340 A CA -0.170 51.701 52.037 -0.276 0.000 0.800 340 A CB 0.104 18.697 19.000 -0.680 0.000 1.052 340 A HN 0.653 nan 8.150 nan 0.000 0.493 341 T N -0.532 113.944 114.554 -0.131 0.000 2.807 341 T HA 0.495 4.845 4.350 -0.000 0.000 0.279 341 T C -0.258 174.417 174.700 -0.040 0.000 0.993 341 T CA -0.048 62.011 62.100 -0.068 0.000 0.970 341 T CB 1.271 70.101 68.868 -0.063 0.000 0.950 341 T HN 0.824 nan 8.240 nan 0.000 0.441 342 D N 2.163 122.557 120.400 -0.010 0.000 2.686 342 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 342 D C 0.511 176.836 176.300 0.042 0.000 1.160 342 D CA 1.426 55.431 54.000 0.008 0.000 0.645 342 D CB -1.681 39.117 40.800 -0.005 0.000 1.039 342 D HN 0.961 nan 8.370 nan 0.000 0.423 343 S N -1.766 113.988 115.700 0.090 0.000 3.445 343 S HA -0.233 4.237 4.470 -0.000 0.000 0.319 343 S C 0.478 175.254 174.600 0.294 0.000 1.209 343 S CA 1.311 59.634 58.200 0.206 0.000 0.934 343 S CB -1.352 61.917 63.200 0.115 0.000 0.999 343 S HN 0.625 nan 8.310 nan 0.000 0.582 344 T N 1.003 115.666 114.554 0.181 0.000 2.929 344 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 344 T C -0.673 174.134 174.700 0.178 0.000 1.014 344 T CA -0.195 62.016 62.100 0.184 0.000 1.051 344 T CB 0.946 69.811 68.868 -0.005 0.000 1.028 344 T HN 0.187 nan 8.240 nan 0.000 0.485 345 Y N 0.519 120.860 120.300 0.069 0.000 2.433 345 Y HA 0.272 4.822 4.550 -0.000 0.000 0.337 345 Y C -0.224 175.758 175.900 0.137 0.000 1.026 345 Y CA -1.626 56.545 58.100 0.119 0.000 1.037 345 Y CB 1.420 39.970 38.460 0.151 0.000 1.245 345 Y HN 0.579 nan 8.280 nan 0.000 0.443 346 D N 4.023 124.583 120.400 0.268 0.000 2.489 346 D HA 0.090 4.730 4.640 -0.000 0.000 0.237 346 D C -0.493 175.922 176.300 0.191 0.000 1.212 346 D CA 0.253 54.406 54.000 0.256 0.000 1.058 346 D CB -0.081 40.850 40.800 0.218 0.000 1.098 346 D HN 0.298 nan 8.370 nan 0.000 0.509 347 I N 2.826 123.490 120.570 0.158 0.000 2.325 347 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 347 I C 0.809 176.950 176.117 0.040 0.000 1.019 347 I CA -0.355 61.003 61.300 0.097 0.000 1.302 347 I CB 0.520 38.563 38.000 0.072 0.000 1.401 347 I HN 0.295 nan 8.210 nan 0.000 0.485 348 S N 6.189 121.918 115.700 0.047 0.000 2.697 348 S HA 0.482 4.952 4.470 -0.000 0.000 0.289 348 S C -0.573 174.055 174.600 0.047 0.000 1.149 348 S CA -1.048 57.163 58.200 0.019 0.000 0.850 348 S CB 2.170 65.372 63.200 0.002 0.000 1.151 348 S HN 0.668 nan 8.310 nan 0.000 0.491 349 N N 1.198 119.912 118.700 0.024 0.000 2.513 349 N HA -0.044 4.696 4.740 -0.000 0.000 0.268 349 N C 0.556 176.129 175.510 0.105 0.000 1.180 349 N CA -0.558 52.529 53.050 0.062 0.000 0.948 349 N CB 0.633 39.132 38.487 0.019 0.000 1.083 349 N HN 0.938 nan 8.380 nan 0.000 0.455 350 W N 2.983 124.261 121.300 -0.036 0.000 2.444 350 W HA 0.135 4.795 4.660 -0.000 0.000 0.308 350 W C -0.062 176.441 176.519 -0.028 0.000 1.183 350 W CA 0.865 58.184 57.345 -0.045 0.000 1.340 350 W CB -0.155 29.261 29.460 -0.073 0.000 1.138 350 W HN 0.589 nan 8.180 nan 0.000 0.510 351 A N 1.498 124.425 122.820 0.177 0.000 2.322 351 A HA 0.403 4.723 4.320 -0.000 0.000 0.269 351 A C 0.810 178.488 177.584 0.157 0.000 1.094 351 A CA -0.136 52.017 52.037 0.193 0.000 0.807 351 A CB 0.712 19.902 19.000 0.317 0.000 1.047 351 A HN 0.435 nan 8.150 nan 0.000 0.487 352 R N 0.846 121.483 120.500 0.227 0.000 2.551 352 R HA 0.274 4.614 4.340 -0.000 0.000 0.202 352 R C 0.141 176.401 176.300 -0.066 0.000 0.861 352 R CA -0.472 55.655 56.100 0.044 0.000 1.018 352 R CB 0.081 30.389 30.300 0.013 0.000 1.435 352 R HN 0.583 nan 8.270 nan 0.000 0.659 353 L N 1.685 122.670 121.223 -0.397 0.000 2.349 353 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 353 L C 0.545 177.330 176.870 -0.141 0.000 1.115 353 L CA 1.081 55.601 54.840 -0.534 0.000 0.820 353 L CB 1.191 42.548 42.059 -1.170 0.000 1.135 353 L HN 0.654 nan 8.230 nan 0.000 0.445 354 G N 3.547 112.444 108.800 0.161 0.000 2.213 354 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 354 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 354 G C 0.210 175.229 174.900 0.199 0.000 0.992 354 G CA 0.062 45.380 45.100 0.363 0.000 0.632 354 G HN 0.586 nan 8.290 nan 0.000 0.511 355 K N -0.166 120.305 120.400 0.119 0.000 2.263 355 K HA 0.715 5.035 4.320 -0.000 0.000 0.249 355 K C 0.032 176.633 176.600 0.002 0.000 1.076 355 K CA -0.160 56.153 56.287 0.043 0.000 0.884 355 K CB 1.652 34.197 32.500 0.074 0.000 1.394 355 K HN 0.417 nan 8.250 nan 0.000 0.476 356 S N -0.219 115.487 115.700 0.010 0.000 2.690 356 S HA 0.206 4.676 4.470 -0.000 0.000 0.291 356 S C 0.696 175.344 174.600 0.079 0.000 1.138 356 S CA -0.516 57.710 58.200 0.042 0.000 1.013 356 S CB 1.518 64.743 63.200 0.041 0.000 1.053 356 S HN 0.565 nan 8.310 nan 0.000 0.539 357 E N 1.115 121.394 120.200 0.132 0.000 2.065 357 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 357 E C 2.072 178.668 176.600 -0.007 0.000 1.016 357 E CA 1.748 58.217 56.400 0.116 0.000 0.818 357 E CB -0.233 29.653 29.700 0.310 0.000 0.749 357 E HN 0.649 nan 8.360 nan 0.000 0.453 358 R N 0.790 121.360 120.500 0.115 0.000 2.073 358 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 358 R C 2.031 178.320 176.300 -0.018 0.000 1.134 358 R CA 1.657 57.790 56.100 0.054 0.000 0.952 358 R CB -0.138 30.304 30.300 0.237 0.000 0.850 358 R HN 0.295 nan 8.270 nan 0.000 0.433 359 E N 0.660 120.873 120.200 0.022 0.000 2.048 359 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 359 E C 2.170 178.763 176.600 -0.011 0.000 1.021 359 E CA 1.783 58.192 56.400 0.015 0.000 0.825 359 E CB -0.323 29.396 29.700 0.031 0.000 0.756 359 E HN 0.352 nan 8.360 nan 0.000 0.454 360 L N 0.809 122.020 121.223 -0.021 0.000 2.081 360 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 360 L C 2.577 179.392 176.870 -0.092 0.000 1.080 360 L CA 0.870 55.688 54.840 -0.036 0.000 0.754 360 L CB -0.601 41.440 42.059 -0.030 0.000 0.893 360 L HN 0.068 nan 8.230 nan 0.000 0.433 361 V N -0.585 119.215 119.914 -0.191 0.000 2.307 361 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 361 V C 2.453 178.484 176.094 -0.105 0.000 1.045 361 V CA 1.871 64.025 62.300 -0.244 0.000 1.024 361 V CB -0.485 31.013 31.823 -0.541 0.000 0.651 361 V HN 0.410 nan 8.190 nan 0.000 0.449 362 Q N 0.101 119.859 119.800 -0.070 0.000 2.096 362 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 362 Q C 2.090 178.098 176.000 0.012 0.000 0.982 362 Q CA 2.122 57.918 55.803 -0.011 0.000 0.850 362 Q CB -0.615 28.124 28.738 0.002 0.000 0.901 362 Q HN 0.455 nan 8.270 nan 0.000 0.422 363 V N 0.504 120.422 119.914 0.006 0.000 2.380 363 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 363 V C 2.207 178.318 176.094 0.028 0.000 1.063 363 V CA 1.823 64.136 62.300 0.021 0.000 1.055 363 V CB -0.603 31.235 31.823 0.025 0.000 0.657 363 V HN 0.495 nan 8.190 nan 0.000 0.455 364 L N -0.372 120.863 121.223 0.020 0.000 2.095 364 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 364 L C 2.460 179.392 176.870 0.102 0.000 1.080 364 L CA 1.633 56.493 54.840 0.033 0.000 0.759 364 L CB -0.228 41.831 42.059 0.000 0.000 0.914 364 L HN 0.238 nan 8.230 nan 0.000 0.439 365 V N 0.382 120.389 119.914 0.154 0.000 2.287 365 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 365 V C 2.273 178.495 176.094 0.214 0.000 1.053 365 V CA 2.119 64.593 62.300 0.289 0.000 1.027 365 V CB -0.718 31.174 31.823 0.114 0.000 0.646 365 V HN 0.431 nan 8.190 nan 0.000 0.447 366 D N 0.692 121.154 120.400 0.103 0.000 2.117 366 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 366 D C 2.220 178.557 176.300 0.063 0.000 0.987 366 D CA 1.684 55.726 54.000 0.069 0.000 0.829 366 D CB -0.602 40.222 40.800 0.039 0.000 0.961 366 D HN 0.490 nan 8.370 nan 0.000 0.460 367 G N 0.629 109.461 108.800 0.054 0.000 2.402 367 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 367 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 367 G C 1.856 176.767 174.900 0.019 0.000 1.162 367 G CA 0.635 45.753 45.100 0.029 0.000 0.777 367 G HN 0.237 nan 8.290 nan 0.000 0.539 368 V N 1.506 121.434 119.914 0.023 0.000 2.358 368 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 368 V C 2.644 178.740 176.094 0.003 0.000 1.047 368 V CA 1.702 63.957 62.300 -0.076 0.000 1.035 368 V CB -0.460 31.126 31.823 -0.396 0.000 0.658 368 V HN 0.298 nan 8.190 nan 0.000 0.452 369 N N 0.393 119.181 118.700 0.147 0.000 2.058 369 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 369 N C 1.760 177.265 175.510 -0.008 0.000 1.037 369 N CA 1.496 54.603 53.050 0.095 0.000 0.848 369 N CB -0.649 37.899 38.487 0.101 0.000 1.021 369 N HN 0.359 nan 8.380 nan 0.000 0.422 370 L N 1.591 122.814 121.223 -0.001 0.000 2.012 370 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 370 L C 2.060 178.903 176.870 -0.045 0.000 1.073 370 L CA 1.374 56.200 54.840 -0.025 0.000 0.748 370 L CB -0.912 41.141 42.059 -0.009 0.000 0.891 370 L HN 0.136 nan 8.230 nan 0.000 0.431 371 L N -1.146 120.058 121.223 -0.033 0.000 2.191 371 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 371 L C 2.467 179.290 176.870 -0.077 0.000 1.103 371 L CA 1.223 56.042 54.840 -0.035 0.000 0.769 371 L CB -0.403 41.656 42.059 0.000 0.000 0.908 371 L HN 0.308 nan 8.230 nan 0.000 0.438 372 I N -0.586 119.911 120.570 -0.122 0.000 2.406 372 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 372 I C 2.717 178.678 176.117 -0.260 0.000 1.122 372 I CA 0.900 62.048 61.300 -0.252 0.000 1.431 372 I CB -0.288 37.446 38.000 -0.443 0.000 1.087 372 I HN 0.155 nan 8.210 nan 0.000 0.424 373 A N -0.066 122.645 122.820 -0.182 0.000 1.933 373 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 373 A C 2.373 179.883 177.584 -0.124 0.000 1.175 373 A CA 1.719 53.667 52.037 -0.147 0.000 0.628 373 A CB -1.156 17.784 19.000 -0.100 0.000 0.814 373 A HN 0.553 nan 8.150 nan 0.000 0.444 374 C N -0.923 118.309 119.300 -0.114 0.000 2.435 374 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 374 C C 2.315 177.234 174.990 -0.119 0.000 1.321 374 C CA 1.007 59.952 59.018 -0.122 0.000 1.752 374 C CB -1.340 26.320 27.740 -0.134 0.000 1.959 374 C HN 0.748 nan 8.230 nan 0.000 0.500 375 D N 0.451 120.793 120.400 -0.097 0.000 2.178 375 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 375 D C 2.204 178.421 176.300 -0.139 0.000 0.974 375 D CA 1.109 55.080 54.000 -0.048 0.000 0.841 375 D CB 0.048 40.894 40.800 0.078 0.000 0.953 375 D HN 0.456 nan 8.370 nan 0.000 0.478 376 K N -0.047 120.272 120.400 -0.135 0.000 2.021 376 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 376 K C 2.112 178.619 176.600 -0.155 0.000 1.047 376 K CA 0.608 56.801 56.287 -0.155 0.000 0.943 376 K CB 0.110 32.539 32.500 -0.117 0.000 0.725 376 K HN -0.034 nan 8.250 nan 0.000 0.439 377 K N 1.174 121.503 120.400 -0.117 0.000 2.074 377 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 377 K C 2.175 178.728 176.600 -0.079 0.000 1.048 377 K CA 1.370 57.603 56.287 -0.090 0.000 0.926 377 K CB -0.436 32.015 32.500 -0.082 0.000 0.713 377 K HN 0.178 nan 8.250 nan 0.000 0.444 378 L N 0.550 121.725 121.223 -0.081 0.000 2.027 378 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 378 L C 2.613 179.476 176.870 -0.011 0.000 1.074 378 L CA 1.223 56.059 54.840 -0.006 0.000 0.745 378 L CB -0.595 41.504 42.059 0.066 0.000 0.898 378 L HN 0.237 nan 8.230 nan 0.000 0.433 379 E N 0.741 120.766 120.200 -0.292 0.000 2.114 379 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 379 E C 1.333 177.836 176.600 -0.163 0.000 1.008 379 E CA 1.402 57.429 56.400 -0.623 0.000 0.810 379 E CB -0.028 29.107 29.700 -0.942 0.000 0.739 379 E HN 0.463 nan 8.360 nan 0.000 0.456 380 A N 0.298 123.047 122.820 -0.119 0.000 3.163 380 A HA 0.419 4.739 4.320 -0.000 0.000 0.283 380 A C 0.674 178.251 177.584 -0.011 0.000 1.412 380 A CA 0.281 52.290 52.037 -0.047 0.000 1.053 380 A CB -0.708 18.260 19.000 -0.054 0.000 1.082 380 A HN 0.316 nan 8.150 nan 0.000 0.639 381 G N 0.109 108.922 108.800 0.023 0.000 2.216 381 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.263 381 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.263 381 G C 0.017 174.927 174.900 0.016 0.000 0.837 381 G CA 1.149 46.271 45.100 0.036 0.000 1.227 381 G HN 0.782 nan 8.290 nan 0.000 0.407 382 Q N -0.837 118.966 119.800 0.005 0.000 2.892 382 Q HA 0.728 5.068 4.340 -0.000 0.000 0.307 382 Q C 0.212 176.210 176.000 -0.004 0.000 1.039 382 Q CA -0.360 55.441 55.803 -0.004 0.000 0.792 382 Q CB 1.571 30.297 28.738 -0.020 0.000 1.504 382 Q HN 0.631 nan 8.270 nan 0.000 0.487 383 S N -0.210 115.484 115.700 -0.009 0.000 2.593 383 S HA 0.519 4.989 4.470 -0.000 0.000 0.297 383 S C 0.447 175.023 174.600 -0.039 0.000 1.112 383 S CA -0.697 57.498 58.200 -0.009 0.000 1.043 383 S CB 0.771 63.976 63.200 0.009 0.000 1.054 383 S HN 0.684 nan 8.310 nan 0.000 0.516 384 I N -2.470 118.061 120.570 -0.066 0.000 4.240 384 I HA 0.297 4.467 4.170 -0.000 0.000 0.331 384 I C 1.175 177.259 176.117 -0.054 0.000 1.381 384 I CA -0.269 60.973 61.300 -0.097 0.000 1.136 384 I CB -0.002 37.876 38.000 -0.204 0.000 1.137 384 I HN 0.567 nan 8.210 nan 0.000 0.411 385 D N 3.772 124.167 120.400 -0.007 0.000 2.269 385 D HA -0.296 4.344 4.640 -0.000 0.000 0.191 385 D C 1.384 177.693 176.300 0.014 0.000 1.007 385 D CA 2.796 56.813 54.000 0.028 0.000 0.855 385 D CB -0.091 40.730 40.800 0.035 0.000 0.979 385 D HN 0.644 nan 8.370 nan 0.000 0.452 386 D N -0.175 120.227 120.400 0.004 0.000 2.310 386 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 386 D C 2.179 178.476 176.300 -0.005 0.000 0.965 386 D CA 0.503 54.503 54.000 0.001 0.000 0.879 386 D CB -0.547 40.252 40.800 -0.001 0.000 0.921 386 D HN 0.427 nan 8.370 nan 0.000 0.510 387 M N 0.387 119.978 119.600 -0.015 0.000 2.349 387 M HA 0.074 4.554 4.480 -0.000 0.000 0.266 387 M C 1.208 177.501 176.300 -0.013 0.000 1.076 387 M CA 0.433 55.721 55.300 -0.021 0.000 1.126 387 M CB 0.091 32.667 32.600 -0.040 0.000 1.392 387 M HN -0.112 nan 8.290 nan 0.000 0.440 388 I N 2.357 122.925 120.570 -0.003 0.000 2.710 388 I HA 0.026 4.196 4.170 -0.000 0.000 0.286 388 I C -2.002 174.122 176.117 0.011 0.000 1.181 388 I CA -1.626 59.681 61.300 0.012 0.000 1.430 388 I CB -0.143 37.880 38.000 0.038 0.000 1.367 388 I HN -0.180 nan 8.210 nan 0.000 0.577 389 P HA 0.085 nan 4.420 nan 0.000 0.267 389 P C -0.561 176.744 177.300 0.008 0.000 1.205 389 P CA -0.143 62.961 63.100 0.007 0.000 0.765 389 P CB 0.492 32.195 31.700 0.004 0.000 0.828 390 K N 0.000 120.405 120.400 0.008 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.291 56.287 0.007 0.000 0.838 390 K CB 0.000 32.504 32.500 0.007 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543