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 1wf4_1_m DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.556 177.584 -0.047 0.000 1.274 3 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 3 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 4 K N 0.454 120.828 120.400 -0.043 0.000 2.646 4 K HA 0.726 5.046 4.320 0.000 0.000 0.270 4 K C -0.262 176.306 176.600 -0.053 0.000 1.026 4 K CA -0.528 55.722 56.287 -0.061 0.000 1.043 4 K CB 1.256 33.725 32.500 -0.052 0.000 1.383 4 K HN 0.943 nan 8.250 nan 0.000 0.513 5 I N 0.831 121.364 120.570 -0.062 0.000 2.637 5 I HA 0.189 4.359 4.170 0.000 0.000 0.285 5 I C -1.551 174.527 176.117 -0.065 0.000 1.222 5 I CA -0.512 60.761 61.300 -0.045 0.000 1.067 5 I CB 0.761 38.733 38.000 -0.045 0.000 1.279 5 I HN 0.352 nan 8.210 nan 0.000 0.441 6 L N 7.238 128.432 121.223 -0.048 0.000 2.375 6 L HA 0.664 5.004 4.340 0.000 0.000 0.271 6 L C -0.692 176.094 176.870 -0.141 0.000 1.107 6 L CA -0.687 54.066 54.840 -0.146 0.000 0.806 6 L CB 1.637 43.663 42.059 -0.055 0.000 1.146 6 L HN 0.354 nan 8.230 nan 0.000 0.447 7 V N 2.346 122.032 119.914 -0.380 0.000 2.752 7 V HA 0.414 4.534 4.120 0.000 0.000 0.302 7 V C -0.788 175.079 176.094 -0.378 0.000 1.133 7 V CA -0.550 61.640 62.300 -0.184 0.000 0.919 7 V CB 1.757 33.526 31.823 -0.091 0.000 1.026 7 V HN 0.425 nan 8.190 nan 0.000 0.429 8 F N 0.615 120.566 119.950 0.002 0.000 2.611 8 F HA 0.625 5.152 4.527 0.000 0.000 0.374 8 F C 1.188 176.990 175.800 0.003 0.000 1.110 8 F CA -0.621 57.381 58.000 0.002 0.000 1.090 8 F CB 0.334 39.335 39.000 0.001 0.000 1.388 8 F HN 0.589 nan 8.300 nan 0.000 0.501 9 D N 0.172 120.710 120.400 0.230 0.000 3.488 9 D HA -0.335 4.305 4.640 0.000 0.000 0.167 9 D C 1.407 177.753 176.300 0.075 0.000 1.091 9 D CA 1.627 55.699 54.000 0.121 0.000 0.905 9 D CB -0.585 40.276 40.800 0.101 0.000 0.481 9 D HN 0.775 nan 8.370 nan 0.000 0.457 10 E N 0.745 120.979 120.200 0.057 0.000 2.130 10 E HA -0.217 4.133 4.350 0.000 0.000 0.196 10 E C 2.110 178.734 176.600 0.039 0.000 0.998 10 E CA 1.456 57.880 56.400 0.040 0.000 0.806 10 E CB -0.231 29.488 29.700 0.032 0.000 0.738 10 E HN 0.434 nan 8.360 nan 0.000 0.459 11 A N 1.248 124.100 122.820 0.053 0.000 1.884 11 A HA -0.276 4.044 4.320 0.000 0.000 0.219 11 A C 2.375 179.978 177.584 0.031 0.000 1.197 11 A CA 2.426 54.492 52.037 0.048 0.000 0.637 11 A CB -0.986 18.058 19.000 0.073 0.000 0.827 11 A HN 0.414 nan 8.150 nan 0.000 0.450 12 A N -0.601 122.235 122.820 0.027 0.000 1.845 12 A HA -0.163 4.157 4.320 0.000 0.000 0.215 12 A C 2.215 179.800 177.584 0.002 0.000 1.195 12 A CA 1.656 53.691 52.037 -0.003 0.000 0.616 12 A CB -0.593 18.388 19.000 -0.031 0.000 0.832 12 A HN 0.545 nan 8.150 nan 0.000 0.443 13 R N -1.003 119.503 120.500 0.010 0.000 2.117 13 R HA -0.143 4.197 4.340 0.000 0.000 0.243 13 R C 2.369 178.674 176.300 0.009 0.000 1.143 13 R CA 1.514 57.620 56.100 0.009 0.000 0.968 13 R CB -0.294 30.015 30.300 0.014 0.000 0.863 13 R HN 0.331 nan 8.270 nan 0.000 0.444 14 R N 0.169 120.677 120.500 0.013 0.000 2.092 14 R HA 0.000 4.340 4.340 0.000 0.000 0.231 14 R C 2.194 178.500 176.300 0.009 0.000 1.119 14 R CA 1.396 57.503 56.100 0.012 0.000 0.970 14 R CB -0.784 29.525 30.300 0.015 0.000 0.864 14 R HN 0.257 nan 8.270 nan 0.000 0.440 15 A N 1.454 124.279 122.820 0.009 0.000 1.865 15 A HA -0.128 4.192 4.320 0.000 0.000 0.217 15 A C 2.415 180.002 177.584 0.005 0.000 1.191 15 A CA 1.233 53.274 52.037 0.007 0.000 0.623 15 A CB -0.706 18.297 19.000 0.006 0.000 0.826 15 A HN 0.188 nan 8.150 nan 0.000 0.444 16 L N -0.767 120.458 121.223 0.002 0.000 2.012 16 L HA -0.257 4.083 4.340 0.000 0.000 0.210 16 L C 2.722 179.593 176.870 0.002 0.000 1.073 16 L CA 2.036 56.876 54.840 0.001 0.000 0.748 16 L CB -0.661 41.397 42.059 -0.002 0.000 0.891 16 L HN 0.659 nan 8.230 nan 0.000 0.431 17 E N 0.533 120.735 120.200 0.004 0.000 2.097 17 E HA -0.281 4.069 4.350 0.000 0.000 0.196 17 E C 2.331 178.933 176.600 0.003 0.000 1.000 17 E CA 1.402 57.804 56.400 0.004 0.000 0.804 17 E CB 0.022 29.725 29.700 0.006 0.000 0.740 17 E HN 0.346 nan 8.360 nan 0.000 0.454 18 R N -0.369 120.133 120.500 0.004 0.000 2.096 18 R HA -0.152 4.188 4.340 0.000 0.000 0.240 18 R C 2.543 178.843 176.300 0.001 0.000 1.139 18 R CA 1.404 57.506 56.100 0.003 0.000 0.952 18 R CB -0.630 29.672 30.300 0.003 0.000 0.854 18 R HN 0.338 nan 8.270 nan 0.000 0.436 19 G N 0.260 109.060 108.800 0.000 0.000 2.433 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 19 G C 1.478 176.377 174.900 -0.001 0.000 1.186 19 G CA 0.854 45.953 45.100 -0.002 0.000 0.779 19 G HN 0.147 nan 8.290 nan 0.000 0.543 20 V N 1.722 121.636 119.914 0.000 0.000 2.278 20 V HA -0.281 3.839 4.120 0.000 0.000 0.251 20 V C 2.698 178.792 176.094 0.001 0.000 1.062 20 V CA 2.114 64.415 62.300 0.001 0.000 1.038 20 V CB -0.471 31.353 31.823 0.002 0.000 0.646 20 V HN 0.375 nan 8.190 nan 0.000 0.447 21 N N 0.053 118.754 118.700 0.001 0.000 2.188 21 N HA -0.098 4.642 4.740 0.000 0.000 0.184 21 N C 1.958 177.468 175.510 -0.000 0.000 1.018 21 N CA 1.544 54.595 53.050 0.001 0.000 0.858 21 N CB -0.418 38.070 38.487 0.002 0.000 0.989 21 N HN 0.503 nan 8.380 nan 0.000 0.426 22 A N 1.181 124.000 122.820 -0.002 0.000 1.892 22 A HA -0.151 4.169 4.320 0.000 0.000 0.218 22 A C 2.554 180.136 177.584 -0.003 0.000 1.188 22 A CA 1.778 53.813 52.037 -0.004 0.000 0.631 22 A CB -0.919 18.078 19.000 -0.006 0.000 0.822 22 A HN 0.106 nan 8.150 nan 0.000 0.447 23 V N -0.350 119.562 119.914 -0.003 0.000 2.229 23 V HA -0.198 3.922 4.120 0.000 0.000 0.243 23 V C 3.080 179.173 176.094 -0.001 0.000 1.042 23 V CA 1.991 64.290 62.300 -0.002 0.000 1.000 23 V CB -1.527 30.295 31.823 -0.002 0.000 0.637 23 V HN 0.650 nan 8.190 nan 0.000 0.446 24 A N 0.722 123.542 122.820 0.000 0.000 1.940 24 A HA -0.325 3.995 4.320 0.000 0.000 0.221 24 A C 2.017 179.602 177.584 0.002 0.000 1.190 24 A CA 2.522 54.560 52.037 0.002 0.000 0.647 24 A CB -0.877 18.125 19.000 0.002 0.000 0.821 24 A HN 0.647 nan 8.150 nan 0.000 0.457 25 N N -0.123 118.578 118.700 0.001 0.000 2.309 25 N HA -0.035 4.705 4.740 0.000 0.000 0.182 25 N C 1.796 177.307 175.510 0.001 0.000 1.018 25 N CA 1.375 54.426 53.050 0.002 0.000 0.876 25 N CB -0.442 38.046 38.487 0.001 0.000 0.972 25 N HN 0.536 nan 8.380 nan 0.000 0.434 26 A N 0.481 123.301 122.820 -0.000 0.000 1.930 26 A HA 0.032 4.352 4.320 0.000 0.000 0.215 26 A C 2.464 180.048 177.584 -0.000 0.000 1.176 26 A CA 0.730 52.767 52.037 -0.001 0.000 0.632 26 A CB -0.406 18.592 19.000 -0.003 0.000 0.819 26 A HN 0.068 nan 8.150 nan 0.000 0.445 27 V N 1.514 121.428 119.914 0.000 0.000 2.283 27 V HA -0.252 3.868 4.120 0.000 0.000 0.243 27 V C 2.495 178.590 176.094 0.002 0.000 1.039 27 V CA 2.191 64.491 62.300 0.001 0.000 1.016 27 V CB -0.782 31.041 31.823 0.001 0.000 0.650 27 V HN 0.825 nan 8.190 nan 0.000 0.449 28 K N 1.752 122.154 120.400 0.003 0.000 2.360 28 K HA -0.135 4.185 4.320 0.000 0.000 0.201 28 K C 1.714 178.318 176.600 0.007 0.000 1.046 28 K CA 1.773 58.063 56.287 0.005 0.000 0.940 28 K CB -0.849 31.654 32.500 0.006 0.000 0.748 28 K HN 0.521 nan 8.250 nan 0.000 0.465 29 V N -0.190 119.728 119.914 0.007 0.000 3.444 29 V HA -0.057 4.063 4.120 0.000 0.000 0.271 29 V C 1.694 177.792 176.094 0.008 0.000 1.188 29 V CA 1.451 63.756 62.300 0.009 0.000 1.168 29 V CB -0.955 30.872 31.823 0.008 0.000 0.810 29 V HN 0.574 nan 8.190 nan 0.000 0.500 30 T N -3.036 111.521 114.554 0.005 0.000 2.985 30 T HA 0.326 4.676 4.350 0.000 0.000 0.254 30 T C 0.484 175.184 174.700 0.001 0.000 1.021 30 T CA -0.132 61.969 62.100 0.003 0.000 0.957 30 T CB -0.016 68.852 68.868 0.001 0.000 1.047 30 T HN 0.356 nan 8.240 nan 0.000 0.511 31 L N 2.946 124.170 121.223 0.001 0.000 2.525 31 L HA 0.470 4.810 4.340 0.000 0.000 0.278 31 L C 0.858 177.724 176.870 -0.007 0.000 1.218 31 L CA 2.039 56.878 54.840 -0.002 0.000 0.878 31 L CB -0.579 41.480 42.059 -0.000 0.000 1.127 31 L HN 0.774 nan 8.230 nan 0.000 0.492 32 G N 3.661 112.451 108.800 -0.016 0.000 2.712 32 G HA2 -0.164 3.796 3.960 0.000 0.000 0.683 32 G HA3 -0.164 3.796 3.960 0.000 0.000 0.683 32 G C -1.862 173.017 174.900 -0.035 0.000 1.320 32 G CA -0.449 44.633 45.100 -0.030 0.000 0.847 32 G HN 0.533 nan 8.290 nan 0.000 0.553 33 P HA -0.014 nan 4.420 nan 0.000 0.223 33 P C 1.089 178.364 177.300 -0.041 0.000 1.144 33 P CA 1.094 64.158 63.100 -0.061 0.000 0.783 33 P CB 0.113 31.751 31.700 -0.103 0.000 0.771 34 R N -0.863 119.620 120.500 -0.028 0.000 2.734 34 R HA 0.307 4.647 4.340 0.000 0.000 0.395 34 R C 0.604 176.909 176.300 0.008 0.000 1.096 34 R CA -0.363 55.735 56.100 -0.004 0.000 1.071 34 R CB -0.035 30.273 30.300 0.014 0.000 1.348 34 R HN 0.040 nan 8.270 nan 0.000 0.600 35 G N 1.357 110.157 108.800 0.001 0.000 2.568 35 G HA2 -0.022 3.938 3.960 0.000 0.000 0.231 35 G HA3 -0.022 3.938 3.960 0.000 0.000 0.231 35 G C 0.307 175.212 174.900 0.009 0.000 1.261 35 G CA -0.266 44.838 45.100 0.006 0.000 0.855 35 G HN 0.088 nan 8.290 nan 0.000 0.576 36 R N 0.459 120.966 120.500 0.011 0.000 2.541 36 R HA 0.155 4.495 4.340 0.000 0.000 0.263 36 R C 0.284 176.587 176.300 0.005 0.000 1.112 36 R CA -0.573 55.533 56.100 0.011 0.000 1.170 36 R CB 0.299 30.607 30.300 0.013 0.000 1.167 36 R HN 0.676 nan 8.270 nan 0.000 0.582 37 N N -0.599 118.103 118.700 0.003 0.000 2.514 37 N HA 0.216 4.956 4.740 0.000 0.000 0.277 37 N C -0.933 174.576 175.510 -0.001 0.000 1.126 37 N CA -0.337 52.713 53.050 -0.001 0.000 0.978 37 N CB 1.233 39.719 38.487 -0.002 0.000 1.106 37 N HN 0.060 nan 8.380 nan 0.000 0.461 38 V N 2.741 122.653 119.914 -0.004 0.000 2.448 38 V HA 0.296 4.416 4.120 0.000 0.000 0.295 38 V C -0.141 175.949 176.094 -0.007 0.000 1.025 38 V CA -0.789 61.508 62.300 -0.004 0.000 0.859 38 V CB 1.836 33.657 31.823 -0.004 0.000 0.988 38 V HN 0.322 nan 8.190 nan 0.000 0.431 39 V N 6.518 126.428 119.914 -0.007 0.000 2.407 39 V HA 0.490 4.610 4.120 0.000 0.000 0.278 39 V C -0.478 175.610 176.094 -0.009 0.000 1.037 39 V CA -0.415 61.880 62.300 -0.008 0.000 0.900 39 V CB 1.385 33.203 31.823 -0.008 0.000 0.983 39 V HN 0.583 nan 8.190 nan 0.000 0.459 40 L N 5.075 126.293 121.223 -0.009 0.000 2.356 40 L HA 0.525 4.865 4.340 0.000 0.000 0.277 40 L C 0.006 176.872 176.870 -0.008 0.000 0.996 40 L CA -0.333 54.502 54.840 -0.009 0.000 0.822 40 L CB 1.870 43.924 42.059 -0.009 0.000 1.256 40 L HN 0.818 nan 8.230 nan 0.000 0.413 41 E N 3.126 123.320 120.200 -0.010 0.000 2.216 41 E HA 0.491 4.841 4.350 0.000 0.000 0.279 41 E C -1.046 175.552 176.600 -0.004 0.000 0.997 41 E CA -0.972 55.422 56.400 -0.010 0.000 0.817 41 E CB 1.367 31.056 29.700 -0.019 0.000 1.096 41 E HN 0.180 nan 8.360 nan 0.000 0.393 42 K N 3.297 123.702 120.400 0.008 0.000 2.156 42 K HA 0.187 4.507 4.320 0.000 0.000 0.271 42 K C 0.522 177.136 176.600 0.023 0.000 0.995 42 K CA -0.585 55.723 56.287 0.035 0.000 0.890 42 K CB 1.438 33.973 32.500 0.059 0.000 1.073 42 K HN 0.567 nan 8.250 nan 0.000 0.454 43 K N 1.159 121.573 120.400 0.022 0.000 2.089 43 K HA -0.177 4.143 4.320 0.000 0.000 0.210 43 K C 1.345 177.758 176.600 -0.311 0.000 1.048 43 K CA 1.926 58.119 56.287 -0.158 0.000 0.926 43 K CB -0.126 32.251 32.500 -0.205 0.000 0.714 43 K HN 0.356 nan 8.250 nan 0.000 0.448 44 F N -0.011 119.929 119.950 -0.017 0.000 2.387 44 F HA 0.184 4.711 4.527 -0.000 0.000 0.278 44 F C 1.800 177.591 175.800 -0.016 0.000 1.010 44 F CA -0.028 57.963 58.000 -0.016 0.000 1.236 44 F CB -1.098 37.893 39.000 -0.016 0.000 1.137 44 F HN -0.062 nan 8.300 nan 0.000 0.604 45 G N 0.527 109.449 108.800 0.204 0.000 2.699 45 G HA2 0.312 4.272 3.960 0.000 0.000 0.246 45 G HA3 0.312 4.272 3.960 0.000 0.000 0.246 45 G C 0.212 175.143 174.900 0.052 0.000 1.219 45 G CA 0.016 45.174 45.100 0.095 0.000 0.866 45 G HN 0.369 nan 8.290 nan 0.000 0.572 46 S N 0.927 116.645 115.700 0.029 0.000 2.626 46 S HA 0.428 4.898 4.470 0.000 0.000 0.257 46 S C -1.857 172.747 174.600 0.007 0.000 1.288 46 S CA -0.820 57.387 58.200 0.012 0.000 0.980 46 S CB 0.975 64.179 63.200 0.006 0.000 0.975 46 S HN 0.627 nan 8.310 nan 0.000 0.577 47 P HA 0.239 nan 4.420 nan 0.000 0.271 47 P C -0.618 176.679 177.300 -0.004 0.000 1.233 47 P CA -0.129 62.968 63.100 -0.004 0.000 0.789 47 P CB 0.219 31.915 31.700 -0.007 0.000 0.951 48 T N 1.073 115.623 114.554 -0.007 0.000 2.908 48 T HA 0.674 5.024 4.350 0.000 0.000 0.290 48 T C 0.088 174.781 174.700 -0.011 0.000 1.034 48 T CA -0.514 61.580 62.100 -0.010 0.000 1.010 48 T CB 0.915 69.776 68.868 -0.011 0.000 1.068 48 T HN 0.446 nan 8.240 nan 0.000 0.481 49 I N -0.678 119.884 120.570 -0.013 0.000 2.545 49 I HA 0.837 5.007 4.170 0.000 0.000 0.292 49 I C -0.624 175.484 176.117 -0.015 0.000 1.040 49 I CA -0.552 60.741 61.300 -0.012 0.000 1.068 49 I CB 2.342 40.336 38.000 -0.011 0.000 1.251 49 I HN 0.495 nan 8.210 nan 0.000 0.424 50 T N 3.624 118.170 114.554 -0.013 0.000 2.742 50 T HA 0.563 4.913 4.350 0.000 0.000 0.282 50 T C 0.080 174.774 174.700 -0.011 0.000 1.025 50 T CA -0.785 61.306 62.100 -0.015 0.000 1.020 50 T CB 2.046 70.904 68.868 -0.015 0.000 1.317 50 T HN 0.733 nan 8.240 nan 0.000 0.538 51 K N -0.182 120.212 120.400 -0.010 0.000 2.617 51 K HA 0.141 4.461 4.320 0.000 0.000 0.184 51 K C -0.979 175.619 176.600 -0.004 0.000 1.295 51 K CA -0.177 56.106 56.287 -0.006 0.000 1.112 51 K CB 0.831 33.327 32.500 -0.006 0.000 1.069 51 K HN 0.500 nan 8.250 nan 0.000 0.570 52 D N 0.231 120.627 120.400 -0.005 0.000 2.329 52 D HA 0.147 4.787 4.640 0.000 0.000 0.232 52 D C 0.916 177.216 176.300 0.000 0.000 1.088 52 D CA -0.067 53.933 54.000 -0.000 0.000 0.835 52 D CB 1.741 42.540 40.800 -0.003 0.000 1.078 52 D HN 0.223 nan 8.370 nan 0.000 0.495 53 G N 2.889 111.690 108.800 0.003 0.000 2.446 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 53 G C 1.583 176.485 174.900 0.003 0.000 1.168 53 G CA 1.107 46.208 45.100 0.003 0.000 0.771 53 G HN 0.495 nan 8.290 nan 0.000 0.551 54 V N 0.911 120.829 119.914 0.007 0.000 2.332 54 V HA -0.206 3.914 4.120 0.000 0.000 0.248 54 V C 3.052 179.148 176.094 0.003 0.000 1.055 54 V CA 2.359 64.664 62.300 0.008 0.000 1.038 54 V CB -1.360 30.473 31.823 0.016 0.000 0.651 54 V HN 0.375 nan 8.190 nan 0.000 0.450 55 T N 0.532 115.086 114.554 -0.000 0.000 2.652 55 T HA -0.178 4.172 4.350 0.000 0.000 0.267 55 T C 1.983 176.679 174.700 -0.007 0.000 1.039 55 T CA 1.886 63.981 62.100 -0.008 0.000 1.153 55 T CB -0.342 68.517 68.868 -0.016 0.000 0.863 55 T HN 0.318 nan 8.240 nan 0.000 0.428 56 V N 1.803 121.714 119.914 -0.005 0.000 2.295 56 V HA -0.158 3.962 4.120 0.000 0.000 0.246 56 V C 2.933 179.024 176.094 -0.004 0.000 1.049 56 V CA 1.620 63.917 62.300 -0.005 0.000 1.024 56 V CB -1.361 30.460 31.823 -0.004 0.000 0.648 56 V HN 0.537 nan 8.190 nan 0.000 0.447 57 A N -0.147 122.672 122.820 -0.002 0.000 1.917 57 A HA -0.315 4.005 4.320 0.000 0.000 0.219 57 A C 2.295 179.878 177.584 -0.002 0.000 1.182 57 A CA 2.363 54.399 52.037 -0.001 0.000 0.633 57 A CB -0.548 18.453 19.000 0.001 0.000 0.819 57 A HN 0.561 nan 8.150 nan 0.000 0.448 58 K N -0.624 119.775 120.400 -0.001 0.000 2.063 58 K HA -0.146 4.174 4.320 0.000 0.000 0.208 58 K C 1.567 178.165 176.600 -0.004 0.000 1.048 58 K CA 1.404 57.690 56.287 -0.001 0.000 0.928 58 K CB -0.140 32.359 32.500 -0.001 0.000 0.713 58 K HN 0.397 nan 8.250 nan 0.000 0.442 59 E N 0.591 120.788 120.200 -0.005 0.000 2.511 59 E HA -0.027 4.323 4.350 0.000 0.000 0.196 59 E C -0.101 176.494 176.600 -0.009 0.000 1.066 59 E CA 0.277 56.673 56.400 -0.007 0.000 0.871 59 E CB 0.117 29.813 29.700 -0.007 0.000 0.863 59 E HN -0.013 nan 8.360 nan 0.000 0.520 60 V N 2.100 122.008 119.914 -0.009 0.000 2.372 60 V HA 0.136 4.256 4.120 0.000 0.000 0.261 60 V C 0.123 176.209 176.094 -0.014 0.000 1.055 60 V CA -0.076 62.218 62.300 -0.011 0.000 0.930 60 V CB 0.602 32.420 31.823 -0.009 0.000 1.031 60 V HN 0.026 nan 8.190 nan 0.000 0.479 61 E N 5.171 125.359 120.200 -0.020 0.000 2.281 61 E HA 0.501 4.851 4.350 0.000 0.000 0.266 61 E C -1.268 175.310 176.600 -0.037 0.000 0.893 61 E CA -0.668 55.715 56.400 -0.028 0.000 0.798 61 E CB 1.422 31.105 29.700 -0.028 0.000 1.245 61 E HN 0.600 nan 8.360 nan 0.000 0.410 62 L N 3.653 124.851 121.223 -0.043 0.000 2.399 62 L HA 0.333 4.673 4.340 0.000 0.000 0.266 62 L C 1.441 178.264 176.870 -0.078 0.000 1.114 62 L CA -0.487 54.324 54.840 -0.048 0.000 0.804 62 L CB 0.932 42.969 42.059 -0.036 0.000 1.146 62 L HN 0.700 nan 8.230 nan 0.000 0.451 63 E N 0.279 120.437 120.200 -0.070 0.000 2.047 63 E HA -0.156 4.194 4.350 0.000 0.000 0.191 63 E C 0.367 176.895 176.600 -0.120 0.000 0.987 63 E CA 0.825 57.171 56.400 -0.090 0.000 0.799 63 E CB 0.100 29.767 29.700 -0.055 0.000 0.752 63 E HN 0.608 nan 8.360 nan 0.000 0.449 64 D N 0.074 120.432 120.400 -0.070 0.000 2.417 64 D HA -0.072 4.568 4.640 0.000 0.000 0.250 64 D C 0.885 177.157 176.300 -0.045 0.000 1.166 64 D CA 0.179 54.156 54.000 -0.038 0.000 0.881 64 D CB 0.660 41.458 40.800 -0.003 0.000 1.164 64 D HN 0.174 nan 8.370 nan 0.000 0.467 65 H N 3.890 122.955 119.070 -0.007 0.000 2.265 65 H HA -0.159 4.397 4.556 0.000 0.000 0.295 65 H C 1.987 177.307 175.328 -0.013 0.000 1.084 65 H CA 1.280 57.322 56.048 -0.010 0.000 1.261 65 H CB 0.189 29.944 29.762 -0.011 0.000 1.360 65 H HN 0.502 nan 8.280 nan 0.000 0.487 66 L N 0.654 121.949 121.223 0.120 0.000 1.989 66 L HA -0.203 4.137 4.340 0.000 0.000 0.211 66 L C 2.575 179.462 176.870 0.028 0.000 1.071 66 L CA 1.457 56.328 54.840 0.052 0.000 0.749 66 L CB -0.480 41.597 42.059 0.030 0.000 0.890 66 L HN 0.335 nan 8.230 nan 0.000 0.431 67 E N -0.094 120.117 120.200 0.019 0.000 2.077 67 E HA -0.253 4.097 4.350 0.000 0.000 0.193 67 E C 1.864 178.464 176.600 -0.000 0.000 0.989 67 E CA 1.460 57.863 56.400 0.006 0.000 0.800 67 E CB -0.253 29.446 29.700 -0.000 0.000 0.746 67 E HN 0.431 nan 8.360 nan 0.000 0.452 68 N N 1.228 119.924 118.700 -0.006 0.000 2.120 68 N HA -0.142 4.598 4.740 0.000 0.000 0.188 68 N C 1.764 177.276 175.510 0.003 0.000 1.024 68 N CA 0.956 53.998 53.050 -0.014 0.000 0.852 68 N CB -0.117 38.344 38.487 -0.044 0.000 1.003 68 N HN 0.081 nan 8.380 nan 0.000 0.424 69 I N -0.202 120.380 120.570 0.020 0.000 2.236 69 I HA -0.272 3.898 4.170 0.000 0.000 0.249 69 I C 2.259 178.381 176.117 0.008 0.000 1.102 69 I CA 1.492 62.804 61.300 0.020 0.000 1.365 69 I CB -0.763 37.251 38.000 0.023 0.000 1.051 69 I HN 0.317 nan 8.210 nan 0.000 0.420 70 G N 0.196 108.999 108.800 0.005 0.000 2.404 70 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 70 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 70 G C 1.881 176.782 174.900 0.001 0.000 1.174 70 G CA 0.750 45.852 45.100 0.002 0.000 0.780 70 G HN 0.492 nan 8.290 nan 0.000 0.537 71 A N 0.244 123.063 122.820 -0.001 0.000 1.865 71 A HA -0.127 4.193 4.320 0.000 0.000 0.217 71 A C 2.430 180.014 177.584 -0.001 0.000 1.191 71 A CA 2.142 54.178 52.037 -0.002 0.000 0.623 71 A CB -0.454 18.542 19.000 -0.006 0.000 0.826 71 A HN 0.312 nan 8.150 nan 0.000 0.444 72 Q N -0.880 118.920 119.800 0.001 0.000 2.050 72 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 72 Q C 2.100 178.102 176.000 0.004 0.000 0.980 72 Q CA 1.273 57.077 55.803 0.003 0.000 0.840 72 Q CB -0.874 27.868 28.738 0.007 0.000 0.898 72 Q HN 0.540 nan 8.270 nan 0.000 0.424 73 L N 0.514 121.739 121.223 0.004 0.000 2.042 73 L HA -0.186 4.154 4.340 0.000 0.000 0.210 73 L C 2.215 179.087 176.870 0.002 0.000 1.076 73 L CA 1.279 56.121 54.840 0.003 0.000 0.749 73 L CB -0.774 41.286 42.059 0.001 0.000 0.893 73 L HN 0.240 nan 8.230 nan 0.000 0.432 74 L N -0.762 120.462 121.223 0.002 0.000 2.005 74 L HA -0.197 4.143 4.340 0.000 0.000 0.207 74 L C 2.462 179.333 176.870 0.002 0.000 1.072 74 L CA 1.755 56.596 54.840 0.002 0.000 0.744 74 L CB -0.668 41.392 42.059 0.001 0.000 0.895 74 L HN 0.150 nan 8.230 nan 0.000 0.433 75 K N -0.424 119.977 120.400 0.002 0.000 2.059 75 K HA -0.221 4.099 4.320 0.000 0.000 0.212 75 K C 2.007 178.609 176.600 0.003 0.000 1.050 75 K CA 1.765 58.053 56.287 0.002 0.000 0.927 75 K CB -0.344 32.158 32.500 0.002 0.000 0.714 75 K HN 0.412 nan 8.250 nan 0.000 0.447 76 E N 0.597 120.799 120.200 0.003 0.000 2.007 76 E HA -0.187 4.163 4.350 0.000 0.000 0.203 76 E C 2.216 178.818 176.600 0.003 0.000 1.020 76 E CA 1.327 57.729 56.400 0.004 0.000 0.845 76 E CB -0.617 29.085 29.700 0.004 0.000 0.779 76 E HN 0.047 nan 8.360 nan 0.000 0.466 77 V N 1.801 121.716 119.914 0.002 0.000 2.453 77 V HA -0.297 3.823 4.120 0.000 0.000 0.252 77 V C 2.433 178.528 176.094 0.002 0.000 1.068 77 V CA 1.934 64.236 62.300 0.002 0.000 1.070 77 V CB -1.007 30.817 31.823 0.002 0.000 0.664 77 V HN 0.299 nan 8.190 nan 0.000 0.461 78 A N 0.836 123.657 122.820 0.002 0.000 1.873 78 A HA -0.198 4.122 4.320 0.000 0.000 0.215 78 A C 2.571 180.156 177.584 0.002 0.000 1.186 78 A CA 2.216 54.254 52.037 0.002 0.000 0.616 78 A CB -0.801 18.201 19.000 0.002 0.000 0.823 78 A HN 0.694 nan 8.150 nan 0.000 0.442 79 S N 1.037 116.739 115.700 0.003 0.000 2.402 79 S HA -0.193 4.277 4.470 0.000 0.000 0.229 79 S C 1.566 176.167 174.600 0.001 0.000 1.021 79 S CA 1.299 59.500 58.200 0.003 0.000 0.974 79 S CB -0.622 62.580 63.200 0.003 0.000 0.800 79 S HN 0.732 nan 8.310 nan 0.000 0.484 80 K N 1.021 121.421 120.400 0.001 0.000 2.773 80 K HA 0.126 4.446 4.320 0.000 0.000 0.222 80 K C 0.543 177.143 176.600 0.001 0.000 0.985 80 K CA 0.831 57.118 56.287 0.001 0.000 1.126 80 K CB -0.467 32.034 32.500 0.002 0.000 0.919 80 K HN 0.300 nan 8.250 nan 0.000 0.487 81 T N -0.373 114.181 114.554 0.000 0.000 3.056 81 T HA -0.015 4.335 4.350 0.000 0.000 0.243 81 T C 1.398 176.097 174.700 -0.002 0.000 0.995 81 T CA -0.120 61.980 62.100 -0.000 0.000 1.091 81 T CB -0.079 68.789 68.868 0.000 0.000 0.990 81 T HN 0.326 nan 8.240 nan 0.000 0.464 82 N N 1.627 120.326 118.700 -0.002 0.000 2.331 82 N HA -0.108 4.632 4.740 0.000 0.000 0.180 82 N C 0.799 176.306 175.510 -0.006 0.000 1.019 82 N CA 1.004 54.052 53.050 -0.003 0.000 0.881 82 N CB -0.079 38.409 38.487 0.001 0.000 0.972 82 N HN 0.213 nan 8.380 nan 0.000 0.435 83 D N -0.525 119.872 120.400 -0.005 0.000 2.310 83 D HA -0.027 4.613 4.640 0.000 0.000 0.212 83 D C 1.305 177.601 176.300 -0.007 0.000 0.965 83 D CA 0.583 54.578 54.000 -0.007 0.000 0.879 83 D CB 0.380 41.177 40.800 -0.005 0.000 0.921 83 D HN 0.136 nan 8.370 nan 0.000 0.510 84 V N -1.064 118.847 119.914 -0.005 0.000 3.432 84 V HA 0.485 4.605 4.120 0.000 0.000 0.298 84 V C 1.015 177.105 176.094 -0.006 0.000 1.464 84 V CA 0.498 62.796 62.300 -0.004 0.000 1.046 84 V CB 0.844 32.668 31.823 0.000 0.000 0.887 84 V HN 0.166 nan 8.190 nan 0.000 0.441 85 A N -0.646 122.169 122.820 -0.008 0.000 2.736 85 A HA 0.538 4.858 4.320 0.000 0.000 0.222 85 A C 1.530 179.105 177.584 -0.014 0.000 1.267 85 A CA 0.659 52.690 52.037 -0.010 0.000 1.026 85 A CB 0.186 19.182 19.000 -0.007 0.000 1.281 85 A HN 1.261 nan 8.150 nan 0.000 0.577 86 G N -0.228 108.563 108.800 -0.015 0.000 2.225 86 G HA2 -0.097 3.863 3.960 0.000 0.000 0.267 86 G HA3 -0.097 3.863 3.960 0.000 0.000 0.267 86 G C -0.179 174.711 174.900 -0.016 0.000 1.024 86 G CA 1.261 46.350 45.100 -0.019 0.000 0.784 86 G HN 1.132 nan 8.290 nan 0.000 0.507 87 D N -3.473 116.922 120.400 -0.010 0.000 2.913 87 D HA 0.540 5.180 4.640 0.000 0.000 0.293 87 D C 0.821 177.119 176.300 -0.004 0.000 1.238 87 D CA 1.348 55.344 54.000 -0.006 0.000 0.738 87 D CB -0.288 40.505 40.800 -0.010 0.000 1.254 87 D HN 1.457 nan 8.370 nan 0.000 0.429 88 G N -0.061 108.737 108.800 -0.003 0.000 2.147 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 88 G C 0.977 175.877 174.900 -0.000 0.000 1.005 88 G CA 1.231 46.329 45.100 -0.002 0.000 0.713 88 G HN 0.624 nan 8.290 nan 0.000 0.515 89 T N -0.861 113.693 114.554 0.001 0.000 2.896 89 T HA -0.008 4.342 4.350 0.000 0.000 0.263 89 T C 2.566 177.268 174.700 0.002 0.000 1.050 89 T CA 2.623 64.725 62.100 0.002 0.000 1.140 89 T CB -0.197 68.674 68.868 0.004 0.000 0.877 89 T HN 0.363 nan 8.240 nan 0.000 0.457 90 T N 1.053 115.608 114.554 0.002 0.000 2.737 90 T HA -0.064 4.286 4.350 0.000 0.000 0.265 90 T C 2.106 176.806 174.700 0.001 0.000 1.038 90 T CA 1.777 63.879 62.100 0.002 0.000 1.144 90 T CB -0.747 68.123 68.868 0.002 0.000 0.866 90 T HN 0.377 nan 8.240 nan 0.000 0.434 91 T N 1.889 116.443 114.554 0.000 0.000 2.759 91 T HA -0.088 4.262 4.350 0.000 0.000 0.269 91 T C 2.275 176.976 174.700 0.001 0.000 1.042 91 T CA 1.240 63.340 62.100 0.000 0.000 1.140 91 T CB -0.481 68.386 68.868 -0.001 0.000 0.864 91 T HN 0.423 nan 8.240 nan 0.000 0.455 92 A N 0.925 123.746 122.820 0.001 0.000 1.972 92 A HA -0.106 4.214 4.320 0.000 0.000 0.219 92 A C 2.527 180.112 177.584 0.002 0.000 1.169 92 A CA 2.027 54.065 52.037 0.002 0.000 0.635 92 A CB -1.058 17.943 19.000 0.002 0.000 0.810 92 A HN 0.495 nan 8.150 nan 0.000 0.446 93 T N -0.393 114.162 114.554 0.002 0.000 2.708 93 T HA -0.117 4.233 4.350 0.000 0.000 0.266 93 T C 1.893 176.595 174.700 0.003 0.000 1.037 93 T CA 1.502 63.604 62.100 0.002 0.000 1.146 93 T CB -0.528 68.341 68.868 0.002 0.000 0.865 93 T HN 0.138 nan 8.240 nan 0.000 0.435 94 V N 1.817 121.733 119.914 0.003 0.000 2.231 94 V HA -0.190 3.930 4.120 0.000 0.000 0.248 94 V C 2.571 178.667 176.094 0.004 0.000 1.054 94 V CA 1.745 64.047 62.300 0.004 0.000 1.015 94 V CB -0.811 31.014 31.823 0.004 0.000 0.638 94 V HN 0.438 nan 8.190 nan 0.000 0.444 95 L N -0.051 121.174 121.223 0.004 0.000 2.043 95 L HA -0.259 4.081 4.340 0.000 0.000 0.212 95 L C 2.712 179.585 176.870 0.005 0.000 1.075 95 L CA 1.832 56.675 54.840 0.005 0.000 0.752 95 L CB -0.934 41.128 42.059 0.005 0.000 0.891 95 L HN 0.410 nan 8.230 nan 0.000 0.432 96 A N -0.670 122.152 122.820 0.004 0.000 1.902 96 A HA -0.290 4.030 4.320 0.000 0.000 0.217 96 A C 2.282 179.868 177.584 0.004 0.000 1.181 96 A CA 1.917 53.956 52.037 0.004 0.000 0.623 96 A CB -0.618 18.384 19.000 0.003 0.000 0.818 96 A HN 0.507 nan 8.150 nan 0.000 0.443 97 Q N -0.532 119.270 119.800 0.004 0.000 2.014 97 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 97 Q C 2.295 178.298 176.000 0.005 0.000 0.993 97 Q CA 1.974 57.780 55.803 0.004 0.000 0.850 97 Q CB -0.401 28.340 28.738 0.004 0.000 0.916 97 Q HN 0.607 nan 8.270 nan 0.000 0.417 98 A N 1.064 123.887 122.820 0.005 0.000 1.859 98 A HA -0.243 4.077 4.320 0.000 0.000 0.217 98 A C 2.041 179.629 177.584 0.006 0.000 1.198 98 A CA 1.900 53.941 52.037 0.006 0.000 0.629 98 A CB -1.080 17.924 19.000 0.007 0.000 0.830 98 A HN 0.540 nan 8.150 nan 0.000 0.446 99 I N -0.275 120.298 120.570 0.006 0.000 2.194 99 I HA -0.275 3.895 4.170 0.000 0.000 0.246 99 I C 2.337 178.458 176.117 0.006 0.000 1.093 99 I CA 1.497 62.801 61.300 0.006 0.000 1.355 99 I CB -0.492 37.511 38.000 0.005 0.000 1.046 99 I HN 0.189 nan 8.210 nan 0.000 0.413 100 V N 0.525 120.442 119.914 0.005 0.000 2.358 100 V HA -0.266 3.854 4.120 0.000 0.000 0.246 100 V C 2.600 178.697 176.094 0.006 0.000 1.047 100 V CA 1.798 64.101 62.300 0.005 0.000 1.035 100 V CB -0.760 31.066 31.823 0.005 0.000 0.658 100 V HN 0.384 nan 8.190 nan 0.000 0.452 101 R N 0.103 120.606 120.500 0.006 0.000 2.109 101 R HA -0.176 4.164 4.340 0.000 0.000 0.227 101 R C 2.473 178.777 176.300 0.007 0.000 1.132 101 R CA 1.936 58.039 56.100 0.006 0.000 0.907 101 R CB -0.321 29.982 30.300 0.006 0.000 0.825 101 R HN 0.440 nan 8.270 nan 0.000 0.432 102 E N -0.368 119.836 120.200 0.007 0.000 2.130 102 E HA -0.173 4.177 4.350 0.000 0.000 0.196 102 E C 1.874 178.478 176.600 0.007 0.000 0.998 102 E CA 1.451 57.855 56.400 0.007 0.000 0.806 102 E CB -0.658 29.046 29.700 0.007 0.000 0.738 102 E HN 0.631 nan 8.360 nan 0.000 0.459 103 G N 1.353 110.157 108.800 0.007 0.000 2.480 103 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 103 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 103 G C 1.744 176.649 174.900 0.008 0.000 1.200 103 G CA 0.758 45.862 45.100 0.007 0.000 0.782 103 G HN 0.212 nan 8.290 nan 0.000 0.554 104 L N 0.245 121.473 121.223 0.008 0.000 2.131 104 L HA -0.045 4.295 4.340 0.000 0.000 0.210 104 L C 2.801 179.676 176.870 0.009 0.000 1.092 104 L CA 1.416 56.262 54.840 0.009 0.000 0.759 104 L CB -0.347 41.717 42.059 0.009 0.000 0.903 104 L HN 0.277 nan 8.230 nan 0.000 0.435 105 K N 0.502 120.907 120.400 0.008 0.000 1.985 105 K HA -0.192 4.128 4.320 0.000 0.000 0.210 105 K C 1.930 178.535 176.600 0.008 0.000 1.047 105 K CA 1.634 57.926 56.287 0.008 0.000 0.932 105 K CB -0.050 32.455 32.500 0.007 0.000 0.716 105 K HN 0.282 nan 8.250 nan 0.000 0.439 106 N N 0.421 119.125 118.700 0.007 0.000 2.223 106 N HA -0.134 4.606 4.740 0.000 0.000 0.185 106 N C 1.773 177.288 175.510 0.008 0.000 1.016 106 N CA 1.181 54.235 53.050 0.007 0.000 0.863 106 N CB 0.012 38.503 38.487 0.007 0.000 0.983 106 N HN 0.063 nan 8.380 nan 0.000 0.429 107 V N 1.415 121.334 119.914 0.009 0.000 2.548 107 V HA -0.111 4.009 4.120 0.000 0.000 0.249 107 V C 2.299 178.400 176.094 0.010 0.000 1.055 107 V CA 1.531 63.837 62.300 0.010 0.000 1.065 107 V CB -0.597 31.233 31.823 0.012 0.000 0.681 107 V HN 0.259 nan 8.190 nan 0.000 0.462 108 A N -0.331 122.495 122.820 0.010 0.000 2.119 108 A HA 0.231 4.551 4.320 0.000 0.000 0.216 108 A C 2.081 179.671 177.584 0.009 0.000 1.152 108 A CA 1.249 53.292 52.037 0.010 0.000 0.708 108 A CB -0.296 18.710 19.000 0.010 0.000 0.805 108 A HN 0.536 nan 8.150 nan 0.000 0.460 109 A N -1.877 120.948 122.820 0.008 0.000 2.345 109 A HA 0.463 4.783 4.320 0.000 0.000 0.225 109 A C 1.524 179.112 177.584 0.006 0.000 1.243 109 A CA 0.990 53.031 52.037 0.007 0.000 0.875 109 A CB -0.587 18.417 19.000 0.006 0.000 0.929 109 A HN 1.682 nan 8.150 nan 0.000 0.502 110 G N -1.921 106.883 108.800 0.007 0.000 2.179 110 G HA2 0.141 4.101 3.960 0.000 0.000 0.220 110 G HA3 0.141 4.101 3.960 0.000 0.000 0.220 110 G C 0.432 175.336 174.900 0.007 0.000 0.990 110 G CA 0.068 45.172 45.100 0.007 0.000 0.646 110 G HN 1.505 nan 8.290 nan 0.000 0.517 111 A N -0.071 122.753 122.820 0.007 0.000 2.407 111 A HA 0.602 4.922 4.320 0.000 0.000 0.248 111 A C 0.450 178.039 177.584 0.008 0.000 1.082 111 A CA 0.514 52.555 52.037 0.007 0.000 0.785 111 A CB 0.305 19.309 19.000 0.007 0.000 1.020 111 A HN 0.916 nan 8.150 nan 0.000 0.489 112 N N 2.045 120.749 118.700 0.007 0.000 2.430 112 N HA 0.289 5.029 4.740 0.000 0.000 0.265 112 N C -1.935 173.579 175.510 0.008 0.000 1.100 112 N CA -1.747 51.308 53.050 0.008 0.000 0.961 112 N CB 0.969 39.461 38.487 0.007 0.000 1.075 112 N HN 0.188 nan 8.380 nan 0.000 0.478 113 P HA -0.200 nan 4.420 nan 0.000 0.213 113 P C 1.335 178.640 177.300 0.008 0.000 1.170 113 P CA 1.389 64.494 63.100 0.010 0.000 0.902 113 P CB 0.159 31.867 31.700 0.012 0.000 0.789 114 L N -1.117 120.111 121.223 0.008 0.000 2.013 114 L HA -0.247 4.093 4.340 0.000 0.000 0.212 114 L C 2.519 179.393 176.870 0.006 0.000 1.073 114 L CA 1.974 56.819 54.840 0.007 0.000 0.753 114 L CB -1.509 40.555 42.059 0.007 0.000 0.890 114 L HN -0.019 nan 8.230 nan 0.000 0.432 115 A N 0.234 123.058 122.820 0.006 0.000 1.902 115 A HA -0.169 4.151 4.320 0.000 0.000 0.217 115 A C 2.293 179.880 177.584 0.005 0.000 1.181 115 A CA 1.457 53.497 52.037 0.005 0.000 0.623 115 A CB -0.711 18.292 19.000 0.005 0.000 0.818 115 A HN 0.361 nan 8.150 nan 0.000 0.443 116 L N -0.715 120.511 121.223 0.006 0.000 2.042 116 L HA -0.246 4.094 4.340 0.000 0.000 0.210 116 L C 2.648 179.521 176.870 0.006 0.000 1.076 116 L CA 2.095 56.939 54.840 0.006 0.000 0.749 116 L CB -0.461 41.602 42.059 0.007 0.000 0.893 116 L HN 0.511 nan 8.230 nan 0.000 0.432 117 K N 0.533 120.937 120.400 0.006 0.000 1.973 117 K HA -0.211 4.109 4.320 0.000 0.000 0.212 117 K C 2.241 178.844 176.600 0.005 0.000 1.047 117 K CA 1.544 57.834 56.287 0.005 0.000 0.937 117 K CB -0.077 32.426 32.500 0.005 0.000 0.721 117 K HN 0.113 nan 8.250 nan 0.000 0.440 118 R N -0.392 120.110 120.500 0.004 0.000 2.140 118 R HA -0.187 4.154 4.340 0.000 0.000 0.250 118 R C 2.468 178.770 176.300 0.004 0.000 1.150 118 R CA 1.652 57.755 56.100 0.004 0.000 0.966 118 R CB -0.765 29.537 30.300 0.004 0.000 0.869 118 R HN 0.472 nan 8.270 nan 0.000 0.445 119 G N 0.895 109.698 108.800 0.005 0.000 2.394 119 G HA2 -0.166 3.795 3.960 0.000 0.000 0.215 119 G HA3 -0.166 3.795 3.960 0.000 0.000 0.215 119 G C 1.469 176.372 174.900 0.005 0.000 1.165 119 G CA 0.465 45.568 45.100 0.005 0.000 0.784 119 G HN 0.167 nan 8.290 nan 0.000 0.535 120 I N 0.827 121.400 120.570 0.005 0.000 2.264 120 I HA -0.177 3.993 4.170 0.000 0.000 0.248 120 I C 2.739 178.859 176.117 0.005 0.000 1.111 120 I CA 1.252 62.555 61.300 0.005 0.000 1.382 120 I CB -0.280 37.724 38.000 0.005 0.000 1.060 120 I HN 0.300 nan 8.210 nan 0.000 0.418 121 E N 1.245 121.448 120.200 0.004 0.000 2.015 121 E HA -0.216 4.134 4.350 0.000 0.000 0.191 121 E C 2.152 178.754 176.600 0.004 0.000 0.991 121 E CA 1.099 57.501 56.400 0.004 0.000 0.802 121 E CB -0.163 29.539 29.700 0.003 0.000 0.759 121 E HN 0.457 nan 8.360 nan 0.000 0.447 122 K N 0.808 121.211 120.400 0.004 0.000 2.113 122 K HA -0.166 4.154 4.320 0.000 0.000 0.208 122 K C 2.244 178.847 176.600 0.005 0.000 1.047 122 K CA 1.137 57.427 56.287 0.005 0.000 0.928 122 K CB -0.222 32.281 32.500 0.005 0.000 0.716 122 K HN 0.076 nan 8.250 nan 0.000 0.446 123 A N 1.234 124.057 122.820 0.006 0.000 1.858 123 A HA -0.135 4.185 4.320 0.000 0.000 0.216 123 A C 2.450 180.038 177.584 0.007 0.000 1.190 123 A CA 1.520 53.561 52.037 0.006 0.000 0.617 123 A CB -0.798 18.206 19.000 0.007 0.000 0.827 123 A HN 0.065 nan 8.150 nan 0.000 0.443 124 V N 0.175 120.092 119.914 0.006 0.000 2.255 124 V HA -0.330 3.790 4.120 0.000 0.000 0.247 124 V C 2.428 178.526 176.094 0.006 0.000 1.051 124 V CA 2.459 64.762 62.300 0.006 0.000 1.018 124 V CB -0.981 30.845 31.823 0.005 0.000 0.641 124 V HN 0.652 nan 8.190 nan 0.000 0.445 125 E N 0.114 120.317 120.200 0.005 0.000 2.055 125 E HA -0.345 4.005 4.350 0.000 0.000 0.209 125 E C 2.322 178.926 176.600 0.006 0.000 1.036 125 E CA 1.725 58.128 56.400 0.005 0.000 0.849 125 E CB -0.482 29.220 29.700 0.005 0.000 0.767 125 E HN 0.590 nan 8.360 nan 0.000 0.461 126 A N 1.222 124.046 122.820 0.007 0.000 1.958 126 A HA -0.253 4.067 4.320 0.000 0.000 0.221 126 A C 2.357 179.947 177.584 0.009 0.000 1.178 126 A CA 2.257 54.299 52.037 0.008 0.000 0.642 126 A CB -0.810 18.194 19.000 0.008 0.000 0.816 126 A HN 0.360 nan 8.150 nan 0.000 0.453 127 A N -0.704 122.121 122.820 0.009 0.000 1.858 127 A HA 0.005 4.325 4.320 0.000 0.000 0.216 127 A C 2.252 179.841 177.584 0.009 0.000 1.190 127 A CA 1.828 53.870 52.037 0.010 0.000 0.617 127 A CB -1.075 17.930 19.000 0.009 0.000 0.827 127 A HN 0.448 nan 8.150 nan 0.000 0.443 128 V N 0.157 120.076 119.914 0.008 0.000 2.255 128 V HA -0.319 3.801 4.120 0.000 0.000 0.247 128 V C 2.538 178.636 176.094 0.008 0.000 1.051 128 V CA 2.458 64.762 62.300 0.007 0.000 1.018 128 V CB -0.871 30.956 31.823 0.006 0.000 0.641 128 V HN 0.788 nan 8.190 nan 0.000 0.445 129 E N 0.102 120.307 120.200 0.008 0.000 2.171 129 E HA -0.331 4.019 4.350 0.000 0.000 0.197 129 E C 2.120 178.726 176.600 0.009 0.000 0.997 129 E CA 1.746 58.151 56.400 0.008 0.000 0.810 129 E CB -0.036 29.669 29.700 0.008 0.000 0.738 129 E HN 0.505 nan 8.360 nan 0.000 0.467 130 K N 0.597 121.003 120.400 0.010 0.000 2.116 130 K HA -0.036 4.284 4.320 0.000 0.000 0.203 130 K C 1.820 178.427 176.600 0.012 0.000 1.052 130 K CA 1.072 57.366 56.287 0.012 0.000 0.952 130 K CB -0.194 32.314 32.500 0.014 0.000 0.729 130 K HN 0.181 nan 8.250 nan 0.000 0.446 131 I N 0.826 121.402 120.570 0.011 0.000 2.163 131 I HA -0.331 3.839 4.170 0.000 0.000 0.243 131 I C 2.128 178.251 176.117 0.010 0.000 1.085 131 I CA 1.463 62.769 61.300 0.010 0.000 1.347 131 I CB -0.309 37.696 38.000 0.008 0.000 1.044 131 I HN 0.153 nan 8.210 nan 0.000 0.408 132 K N 1.205 121.610 120.400 0.009 0.000 1.978 132 K HA -0.152 4.168 4.320 0.000 0.000 0.214 132 K C 2.150 178.755 176.600 0.009 0.000 1.049 132 K CA 1.704 57.995 56.287 0.008 0.000 0.939 132 K CB -0.449 32.056 32.500 0.008 0.000 0.721 132 K HN 0.294 nan 8.250 nan 0.000 0.441 133 A N 0.777 123.602 122.820 0.010 0.000 2.272 133 A HA -0.112 4.208 4.320 0.000 0.000 0.213 133 A C 1.726 179.317 177.584 0.012 0.000 1.183 133 A CA 1.049 53.092 52.037 0.010 0.000 0.719 133 A CB -0.201 18.805 19.000 0.010 0.000 0.771 133 A HN 0.234 nan 8.150 nan 0.000 0.484 134 L N -2.035 119.196 121.223 0.013 0.000 2.731 134 L HA 0.493 4.833 4.340 0.000 0.000 0.240 134 L C 1.090 177.968 176.870 0.013 0.000 1.120 134 L CA 0.562 55.411 54.840 0.015 0.000 0.913 134 L CB -0.072 41.998 42.059 0.017 0.000 1.213 134 L HN 0.227 nan 8.230 nan 0.000 0.515 135 A N 0.488 123.314 122.820 0.010 0.000 2.440 135 A HA 0.423 4.743 4.320 0.000 0.000 0.251 135 A C -0.017 177.571 177.584 0.008 0.000 1.089 135 A CA -0.160 51.882 52.037 0.008 0.000 0.779 135 A CB -0.316 18.687 19.000 0.006 0.000 1.022 135 A HN 0.241 nan 8.150 nan 0.000 0.492 136 I N 4.347 124.921 120.570 0.007 0.000 2.322 136 I HA 0.202 4.372 4.170 0.000 0.000 0.292 136 I C -2.196 173.923 176.117 0.004 0.000 1.060 136 I CA -1.812 59.492 61.300 0.006 0.000 1.309 136 I CB 1.249 39.252 38.000 0.005 0.000 1.415 136 I HN 0.398 nan 8.210 nan 0.000 0.492 137 P HA 0.089 nan 4.420 nan 0.000 0.271 137 P C -0.681 176.620 177.300 0.002 0.000 1.216 137 P CA -0.108 62.994 63.100 0.003 0.000 0.776 137 P CB 0.873 32.575 31.700 0.004 0.000 0.881 138 V N 4.164 124.079 119.914 0.001 0.000 2.305 138 V HA 0.211 4.331 4.120 0.000 0.000 0.275 138 V C 0.593 176.687 176.094 -0.001 0.000 1.020 138 V CA 0.162 62.461 62.300 -0.001 0.000 0.811 138 V CB 0.509 32.330 31.823 -0.003 0.000 1.031 138 V HN 0.619 nan 8.190 nan 0.000 0.439 139 E N 0.782 120.982 120.200 0.000 0.000 2.603 139 E HA 0.133 4.483 4.350 0.000 0.000 0.218 139 E C -0.123 176.478 176.600 0.001 0.000 0.878 139 E CA -0.418 55.983 56.400 0.001 0.000 1.348 139 E CB 0.825 30.526 29.700 0.002 0.000 1.318 139 E HN 0.608 nan 8.360 nan 0.000 0.673 140 D N 1.302 121.702 120.400 0.001 0.000 2.372 140 D HA -0.002 4.638 4.640 0.000 0.000 0.243 140 D C 1.163 177.463 176.300 -0.000 0.000 1.297 140 D CA 0.215 54.215 54.000 0.000 0.000 0.958 140 D CB 1.002 41.803 40.800 0.000 0.000 1.114 140 D HN -0.067 nan 8.370 nan 0.000 0.496 141 R N 0.863 121.363 120.500 -0.000 0.000 2.055 141 R HA -0.052 4.288 4.340 0.000 0.000 0.226 141 R C 1.763 178.061 176.300 -0.002 0.000 1.135 141 R CA 1.520 57.620 56.100 -0.001 0.000 0.959 141 R CB -0.205 30.094 30.300 -0.000 0.000 0.854 141 R HN 0.258 nan 8.270 nan 0.000 0.431 142 K N 0.357 120.756 120.400 -0.002 0.000 2.057 142 K HA -0.065 4.255 4.320 0.000 0.000 0.207 142 K C 2.094 178.692 176.600 -0.004 0.000 1.049 142 K CA 1.422 57.707 56.287 -0.003 0.000 0.931 142 K CB -0.333 32.166 32.500 -0.002 0.000 0.714 142 K HN 0.283 nan 8.250 nan 0.000 0.440 143 A N 2.148 124.966 122.820 -0.003 0.000 1.848 143 A HA -0.235 4.085 4.320 0.000 0.000 0.217 143 A C 2.160 179.741 177.584 -0.005 0.000 1.220 143 A CA 1.843 53.878 52.037 -0.003 0.000 0.645 143 A CB -1.005 17.994 19.000 -0.002 0.000 0.842 143 A HN 0.222 nan 8.150 nan 0.000 0.451 144 I N -0.629 119.938 120.570 -0.005 0.000 2.236 144 I HA -0.332 3.838 4.170 0.000 0.000 0.249 144 I C 2.639 178.749 176.117 -0.011 0.000 1.102 144 I CA 2.087 63.383 61.300 -0.008 0.000 1.365 144 I CB -0.487 37.510 38.000 -0.006 0.000 1.051 144 I HN 0.605 nan 8.210 nan 0.000 0.420 145 E N 1.074 121.267 120.200 -0.011 0.000 2.028 145 E HA -0.226 4.124 4.350 0.000 0.000 0.191 145 E C 2.073 178.665 176.600 -0.015 0.000 0.988 145 E CA 1.243 57.635 56.400 -0.015 0.000 0.799 145 E CB 0.054 29.746 29.700 -0.013 0.000 0.755 145 E HN 0.493 nan 8.360 nan 0.000 0.447 146 E N 0.078 120.272 120.200 -0.010 0.000 2.058 146 E HA -0.207 4.143 4.350 0.000 0.000 0.194 146 E C 2.239 178.834 176.600 -0.009 0.000 0.997 146 E CA 1.466 57.861 56.400 -0.009 0.000 0.801 146 E CB -0.063 29.633 29.700 -0.006 0.000 0.746 146 E HN 0.128 nan 8.360 nan 0.000 0.450 147 V N 1.578 121.487 119.914 -0.009 0.000 2.219 147 V HA -0.347 3.773 4.120 0.000 0.000 0.248 147 V C 2.402 178.490 176.094 -0.009 0.000 1.053 147 V CA 2.157 64.451 62.300 -0.009 0.000 1.009 147 V CB -0.882 30.936 31.823 -0.010 0.000 0.636 147 V HN 0.383 nan 8.190 nan 0.000 0.445 148 A N -0.621 122.191 122.820 -0.013 0.000 1.908 148 A HA -0.260 4.060 4.320 0.000 0.000 0.218 148 A C 2.362 179.940 177.584 -0.010 0.000 1.181 148 A CA 2.629 54.657 52.037 -0.015 0.000 0.627 148 A CB -1.102 17.881 19.000 -0.028 0.000 0.818 148 A HN 0.550 nan 8.150 nan 0.000 0.445 149 T N 0.487 115.033 114.554 -0.013 0.000 2.699 149 T HA -0.159 4.191 4.350 0.000 0.000 0.268 149 T C 1.778 176.482 174.700 0.007 0.000 1.036 149 T CA 1.687 63.782 62.100 -0.008 0.000 1.147 149 T CB -0.457 68.405 68.868 -0.010 0.000 0.862 149 T HN 0.479 nan 8.240 nan 0.000 0.446 150 I N 1.640 122.212 120.570 0.003 0.000 2.162 150 I HA -0.145 4.025 4.170 0.000 0.000 0.238 150 I C 2.689 178.814 176.117 0.013 0.000 1.076 150 I CA 1.292 62.595 61.300 0.005 0.000 1.353 150 I CB -0.637 37.360 38.000 -0.004 0.000 1.063 150 I HN 0.238 nan 8.210 nan 0.000 0.408 151 S N 1.256 116.962 115.700 0.010 0.000 2.488 151 S HA -0.110 4.360 4.470 0.000 0.000 0.246 151 S C 1.793 176.418 174.600 0.043 0.000 0.992 151 S CA 1.069 59.277 58.200 0.014 0.000 0.963 151 S CB -0.427 62.776 63.200 0.003 0.000 0.754 151 S HN 0.535 nan 8.310 nan 0.000 0.519 152 A N 1.360 124.222 122.820 0.069 0.000 2.108 152 A HA 0.353 4.673 4.320 0.000 0.000 0.206 152 A C 0.902 178.580 177.584 0.156 0.000 1.212 152 A CA 0.251 52.383 52.037 0.159 0.000 0.843 152 A CB -0.358 18.738 19.000 0.160 0.000 0.902 152 A HN 0.561 nan 8.150 nan 0.000 0.477 153 N N 0.086 118.838 118.700 0.087 0.000 2.780 153 N HA -0.164 4.576 4.740 0.000 0.000 0.247 153 N C -1.435 174.133 175.510 0.096 0.000 1.076 153 N CA 0.756 53.848 53.050 0.069 0.000 0.688 153 N CB -0.626 37.894 38.487 0.055 0.000 0.957 153 N HN 0.451 nan 8.380 nan 0.000 0.551 154 D N -0.718 119.731 120.400 0.081 0.000 2.369 154 D HA 0.116 4.756 4.640 0.000 0.000 0.212 154 D C -2.003 174.299 176.300 0.003 0.000 1.326 154 D CA -0.920 53.119 54.000 0.065 0.000 0.933 154 D CB 1.474 42.352 40.800 0.130 0.000 1.516 154 D HN 0.025 nan 8.370 nan 0.000 0.557 155 P HA -0.123 nan 4.420 nan 0.000 0.220 155 P C 0.890 178.168 177.300 -0.036 0.000 1.148 155 P CA 0.992 64.083 63.100 -0.016 0.000 0.803 155 P CB 0.863 32.559 31.700 -0.007 0.000 0.782 156 E N 0.121 120.294 120.200 -0.045 0.000 2.008 156 E HA -0.079 4.271 4.350 0.000 0.000 0.191 156 E C 2.197 178.722 176.600 -0.125 0.000 0.986 156 E CA 1.035 57.394 56.400 -0.068 0.000 0.807 156 E CB -0.706 28.960 29.700 -0.058 0.000 0.766 156 E HN 0.012 nan 8.360 nan 0.000 0.450 157 V N 1.505 121.291 119.914 -0.214 0.000 2.568 157 V HA -0.223 3.897 4.120 0.000 0.000 0.253 157 V C 2.319 178.283 176.094 -0.217 0.000 1.072 157 V CA 1.881 63.963 62.300 -0.363 0.000 1.084 157 V CB -1.200 30.172 31.823 -0.751 0.000 0.676 157 V HN 0.422 nan 8.190 nan 0.000 0.469 158 G N -0.293 108.429 108.800 -0.129 0.000 2.421 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 158 G C 1.690 176.550 174.900 -0.066 0.000 1.171 158 G CA 0.654 45.708 45.100 -0.077 0.000 0.775 158 G HN 0.345 nan 8.290 nan 0.000 0.543 159 K N 0.293 120.657 120.400 -0.060 0.000 1.991 159 K HA -0.004 4.316 4.320 0.000 0.000 0.212 159 K C 2.632 179.207 176.600 -0.041 0.000 1.049 159 K CA 0.875 57.138 56.287 -0.040 0.000 0.932 159 K CB -0.922 31.558 32.500 -0.034 0.000 0.717 159 K HN 0.342 nan 8.250 nan 0.000 0.441 160 L N 0.730 121.914 121.223 -0.066 0.000 1.997 160 L HA -0.253 4.087 4.340 0.000 0.000 0.216 160 L C 2.550 179.381 176.870 -0.064 0.000 1.074 160 L CA 1.477 56.279 54.840 -0.064 0.000 0.763 160 L CB -0.633 41.357 42.059 -0.116 0.000 0.890 160 L HN 0.173 nan 8.230 nan 0.000 0.434 161 I N -0.237 120.277 120.570 -0.094 0.000 2.208 161 I HA -0.323 3.847 4.170 0.000 0.000 0.245 161 I C 2.827 178.918 176.117 -0.042 0.000 1.097 161 I CA 1.245 62.498 61.300 -0.078 0.000 1.363 161 I CB -0.547 37.404 38.000 -0.082 0.000 1.051 161 I HN 0.262 nan 8.210 nan 0.000 0.413 162 A N 0.783 123.584 122.820 -0.031 0.000 1.858 162 A HA -0.231 4.089 4.320 0.000 0.000 0.216 162 A C 2.014 179.606 177.584 0.013 0.000 1.190 162 A CA 2.056 54.087 52.037 -0.011 0.000 0.617 162 A CB -0.649 18.344 19.000 -0.011 0.000 0.827 162 A HN 0.360 nan 8.150 nan 0.000 0.443 163 D N 0.253 120.669 120.400 0.027 0.000 2.092 163 D HA -0.127 4.513 4.640 0.000 0.000 0.193 163 D C 2.279 178.659 176.300 0.134 0.000 0.994 163 D CA 1.673 55.720 54.000 0.078 0.000 0.828 163 D CB -0.666 40.192 40.800 0.096 0.000 0.963 163 D HN 0.417 nan 8.370 nan 0.000 0.450 164 A N 1.106 123.971 122.820 0.076 0.000 1.927 164 A HA -0.241 4.079 4.320 0.000 0.000 0.220 164 A C 2.326 179.925 177.584 0.025 0.000 1.185 164 A CA 1.973 54.007 52.037 -0.005 0.000 0.639 164 A CB -0.650 18.270 19.000 -0.135 0.000 0.820 164 A HN 0.193 nan 8.150 nan 0.000 0.451 165 M N -1.305 118.304 119.600 0.014 0.000 2.156 165 M HA -0.108 4.372 4.480 0.000 0.000 0.264 165 M C 2.088 178.413 176.300 0.042 0.000 1.067 165 M CA 1.233 56.542 55.300 0.014 0.000 1.131 165 M CB -0.526 32.073 32.600 -0.001 0.000 1.368 165 M HN 0.387 nan 8.290 nan 0.000 0.416 166 E N 1.126 121.357 120.200 0.051 0.000 2.086 166 E HA -0.228 4.122 4.350 0.000 0.000 0.200 166 E C 1.877 178.518 176.600 0.067 0.000 1.012 166 E CA 1.607 58.038 56.400 0.050 0.000 0.812 166 E CB -0.216 29.511 29.700 0.046 0.000 0.743 166 E HN 0.581 nan 8.360 nan 0.000 0.453 167 K N 0.039 120.516 120.400 0.128 0.000 2.078 167 K HA 0.017 4.337 4.320 0.000 0.000 0.203 167 K C 2.281 178.976 176.600 0.159 0.000 1.043 167 K CA 0.797 57.175 56.287 0.153 0.000 0.960 167 K CB -0.044 32.603 32.500 0.245 0.000 0.761 167 K HN -0.079 nan 8.250 nan 0.000 0.448 168 V N 0.959 120.982 119.914 0.183 0.000 2.626 168 V HA -0.044 4.076 4.120 0.000 0.000 0.252 168 V C 1.069 177.197 176.094 0.055 0.000 1.067 168 V CA 1.079 63.444 62.300 0.109 0.000 1.081 168 V CB -1.233 30.616 31.823 0.045 0.000 0.686 168 V HN 0.653 nan 8.190 nan 0.000 0.468 169 G N -0.057 108.770 108.800 0.044 0.000 2.756 169 G HA2 -0.201 3.759 3.960 0.000 0.000 0.678 169 G HA3 -0.201 3.759 3.960 0.000 0.000 0.678 169 G C 0.260 175.166 174.900 0.009 0.000 1.349 169 G CA 0.088 45.202 45.100 0.024 0.000 0.847 169 G HN 0.200 nan 8.290 nan 0.000 0.548 170 K N 0.222 120.625 120.400 0.004 0.000 1.991 170 K HA -0.096 4.224 4.320 0.000 0.000 0.212 170 K C 1.872 178.467 176.600 -0.009 0.000 1.049 170 K CA 1.969 58.254 56.287 -0.003 0.000 0.932 170 K CB -0.099 32.400 32.500 -0.001 0.000 0.717 170 K HN 0.630 nan 8.250 nan 0.000 0.441 171 E N 0.789 120.984 120.200 -0.008 0.000 2.403 171 E HA 0.044 4.394 4.350 0.000 0.000 0.187 171 E C 0.654 177.242 176.600 -0.020 0.000 1.073 171 E CA -0.451 55.940 56.400 -0.016 0.000 0.888 171 E CB 0.391 30.081 29.700 -0.015 0.000 1.035 171 E HN 0.280 nan 8.360 nan 0.000 0.471 172 G N 0.897 109.688 108.800 -0.014 0.000 2.535 172 G HA2 0.433 4.393 3.960 0.000 0.000 0.282 172 G HA3 0.433 4.393 3.960 0.000 0.000 0.282 172 G C -0.130 174.748 174.900 -0.036 0.000 1.350 172 G CA -0.583 44.509 45.100 -0.013 0.000 1.039 172 G HN 0.055 nan 8.290 nan 0.000 0.509 173 I N 0.188 120.735 120.570 -0.040 0.000 2.406 173 I HA 0.430 4.600 4.170 0.000 0.000 0.290 173 I C -0.577 175.491 176.117 -0.081 0.000 0.999 173 I CA -0.280 60.984 61.300 -0.061 0.000 1.124 173 I CB 1.758 39.724 38.000 -0.056 0.000 1.289 173 I HN 0.142 nan 8.210 nan 0.000 0.441 174 I N 4.846 125.365 120.570 -0.085 0.000 2.619 174 I HA 0.524 4.694 4.170 0.000 0.000 0.292 174 I C -0.686 175.380 176.117 -0.086 0.000 1.100 174 I CA -0.348 60.887 61.300 -0.108 0.000 1.043 174 I CB 2.615 40.555 38.000 -0.101 0.000 1.239 174 I HN 0.477 nan 8.210 nan 0.000 0.420 175 T N 3.734 118.233 114.554 -0.091 0.000 2.883 175 T HA 0.511 4.861 4.350 0.000 0.000 0.301 175 T C -0.922 173.748 174.700 -0.050 0.000 1.158 175 T CA -0.574 61.489 62.100 -0.061 0.000 1.007 175 T CB 2.650 71.488 68.868 -0.050 0.000 1.186 175 T HN 0.186 nan 8.240 nan 0.000 0.499 176 V N 2.639 122.541 119.914 -0.019 0.000 2.384 176 V HA 0.528 4.648 4.120 0.000 0.000 0.287 176 V C -0.521 175.584 176.094 0.018 0.000 1.020 176 V CA -0.723 61.584 62.300 0.012 0.000 0.850 176 V CB 1.510 33.365 31.823 0.054 0.000 0.987 176 V HN 0.748 nan 8.190 nan 0.000 0.436 177 E N 2.861 123.073 120.200 0.019 0.000 2.227 177 E HA 0.431 4.781 4.350 0.000 0.000 0.268 177 E C -0.713 175.908 176.600 0.034 0.000 0.907 177 E CA -0.949 55.462 56.400 0.019 0.000 0.786 177 E CB 2.263 31.965 29.700 0.004 0.000 1.191 177 E HN 0.619 nan 8.360 nan 0.000 0.411 178 E N 0.954 121.171 120.200 0.028 0.000 1.791 178 E HA 0.093 4.443 4.350 0.000 0.000 0.263 178 E C 0.169 176.783 176.600 0.024 0.000 1.213 178 E CA 0.005 56.423 56.400 0.029 0.000 0.991 178 E CB 0.360 30.072 29.700 0.019 0.000 1.068 178 E HN 0.259 nan 8.360 nan 0.000 0.417 179 S N 2.527 118.246 115.700 0.030 0.000 2.612 179 S HA 0.024 4.494 4.470 0.000 0.000 0.253 179 S C 0.913 175.524 174.600 0.020 0.000 1.346 179 S CA 0.044 58.258 58.200 0.024 0.000 0.976 179 S CB 0.639 63.856 63.200 0.029 0.000 0.949 179 S HN 0.502 nan 8.310 nan 0.000 0.584 180 K N 0.163 120.572 120.400 0.016 0.000 2.399 180 K HA 0.143 4.463 4.320 0.000 0.000 0.196 180 K C 0.579 177.188 176.600 0.014 0.000 1.103 180 K CA 0.087 56.381 56.287 0.012 0.000 0.986 180 K CB 0.238 32.743 32.500 0.008 0.000 0.952 180 K HN 0.647 nan 8.250 nan 0.000 0.541 181 S N 0.860 116.570 115.700 0.017 0.000 2.585 181 S HA 0.164 4.634 4.470 0.000 0.000 0.273 181 S C 0.906 175.519 174.600 0.023 0.000 1.339 181 S CA -0.533 57.678 58.200 0.017 0.000 1.028 181 S CB 0.581 63.791 63.200 0.017 0.000 0.906 181 S HN 0.152 nan 8.310 nan 0.000 0.528 182 L N 0.319 121.555 121.223 0.021 0.000 2.645 182 L HA 0.311 4.651 4.340 0.000 0.000 0.234 182 L C 0.568 177.457 176.870 0.032 0.000 1.165 182 L CA 0.336 55.191 54.840 0.025 0.000 0.944 182 L CB -0.830 41.240 42.059 0.019 0.000 1.149 182 L HN 0.711 nan 8.230 nan 0.000 0.446 183 E N -0.384 119.835 120.200 0.032 0.000 2.288 183 E HA 0.362 4.712 4.350 0.000 0.000 0.268 183 E C -0.746 175.876 176.600 0.036 0.000 0.885 183 E CA -0.554 55.865 56.400 0.033 0.000 0.767 183 E CB 2.285 31.998 29.700 0.021 0.000 1.220 183 E HN -0.121 nan 8.360 nan 0.000 0.427 184 T N 2.541 117.117 114.554 0.035 0.000 2.767 184 T HA 0.312 4.662 4.350 0.000 0.000 0.288 184 T C -0.511 174.183 174.700 -0.010 0.000 0.963 184 T CA -0.458 61.655 62.100 0.021 0.000 1.019 184 T CB 0.639 69.514 68.868 0.011 0.000 0.923 184 T HN 0.365 nan 8.240 nan 0.000 0.468 185 E N 1.469 121.664 120.200 -0.009 0.000 2.410 185 E HA 0.648 4.998 4.350 0.000 0.000 0.269 185 E C -1.407 175.183 176.600 -0.017 0.000 0.937 185 E CA -1.122 55.274 56.400 -0.007 0.000 0.793 185 E CB 1.907 31.613 29.700 0.010 0.000 1.314 185 E HN 0.268 nan 8.360 nan 0.000 0.447 186 L N 1.188 122.415 121.223 0.006 0.000 2.325 186 L HA 0.488 4.828 4.340 0.000 0.000 0.281 186 L C -1.535 175.383 176.870 0.081 0.000 1.004 186 L CA -0.217 54.625 54.840 0.003 0.000 0.823 186 L CB 0.759 42.837 42.059 0.032 0.000 1.236 186 L HN 0.430 nan 8.230 nan 0.000 0.415 187 K N 5.044 125.458 120.400 0.023 0.000 2.371 187 K HA 0.508 4.828 4.320 0.000 0.000 0.251 187 K C -1.441 175.199 176.600 0.066 0.000 0.934 187 K CA -0.380 55.981 56.287 0.124 0.000 0.798 187 K CB 1.964 34.501 32.500 0.061 0.000 1.204 187 K HN 0.307 nan 8.250 nan 0.000 0.427 188 F N 2.309 122.256 119.950 -0.005 0.000 2.359 188 F HA 0.191 4.718 4.527 0.000 0.000 0.355 188 F C 0.419 176.220 175.800 0.002 0.000 1.132 188 F CA -0.799 57.200 58.000 -0.002 0.000 1.246 188 F CB 0.127 39.125 39.000 -0.003 0.000 1.569 188 F HN 0.162 nan 8.300 nan 0.000 0.561 189 V N 0.738 120.708 119.914 0.093 0.000 3.781 189 V HA 0.281 4.401 4.120 0.000 0.000 0.271 189 V C 0.467 176.602 176.094 0.068 0.000 0.951 189 V CA -0.758 61.583 62.300 0.067 0.000 0.896 189 V CB 0.762 32.602 31.823 0.029 0.000 1.224 189 V HN 0.295 nan 8.190 nan 0.000 0.403 190 E N -0.144 120.086 120.200 0.050 0.000 2.244 190 E HA 0.727 5.077 4.350 0.000 0.000 0.266 190 E C -0.032 176.602 176.600 0.056 0.000 0.914 190 E CA 0.101 56.534 56.400 0.055 0.000 0.794 190 E CB 1.829 31.556 29.700 0.044 0.000 1.210 190 E HN 0.929 nan 8.360 nan 0.000 0.414 191 G N 0.260 109.110 108.800 0.083 0.000 2.323 191 G HA2 0.300 4.260 3.960 0.000 0.000 0.291 191 G HA3 0.300 4.260 3.960 0.000 0.000 0.291 191 G C -2.142 172.892 174.900 0.223 0.000 1.278 191 G CA -0.568 44.601 45.100 0.115 0.000 0.860 191 G HN 0.311 nan 8.290 nan 0.000 0.504 192 Y N -0.362 119.964 120.300 0.043 0.000 2.744 192 Y HA 0.798 5.348 4.550 0.000 0.000 0.330 192 Y C -1.015 174.951 175.900 0.110 0.000 1.263 192 Y CA -0.641 57.498 58.100 0.065 0.000 1.065 192 Y CB 2.415 40.911 38.460 0.059 0.000 1.306 192 Y HN 0.793 nan 8.280 nan 0.000 0.459 193 Q N 2.912 122.602 119.800 -0.182 0.000 2.430 193 Q HA 0.433 4.773 4.340 0.000 0.000 0.253 193 Q C -2.160 173.795 176.000 -0.074 0.000 0.945 193 Q CA -0.484 55.289 55.803 -0.050 0.000 0.964 193 Q CB 1.550 30.224 28.738 -0.107 0.000 1.460 193 Q HN 0.582 nan 8.270 nan 0.000 0.428 194 F N 0.040 119.890 119.950 -0.165 0.000 2.611 194 F HA 0.636 5.163 4.527 0.000 0.000 0.324 194 F C -0.400 175.352 175.800 -0.081 0.000 1.061 194 F CA -1.149 56.773 58.000 -0.130 0.000 0.954 194 F CB 1.291 40.263 39.000 -0.047 0.000 1.301 194 F HN 0.219 nan 8.300 nan 0.000 0.482 195 D N 3.029 123.423 120.400 -0.011 0.000 2.558 195 D HA 0.245 4.885 4.640 0.000 0.000 0.221 195 D C -0.519 175.725 176.300 -0.094 0.000 1.143 195 D CA 0.175 54.121 54.000 -0.090 0.000 1.010 195 D CB 0.369 41.165 40.800 -0.006 0.000 1.068 195 D HN 0.339 nan 8.370 nan 0.000 0.511 196 K N 0.288 120.523 120.400 -0.275 0.000 2.562 196 K HA 0.609 4.929 4.320 0.000 0.000 0.267 196 K C 0.017 176.437 176.600 -0.301 0.000 0.938 196 K CA -0.791 55.383 56.287 -0.188 0.000 0.840 196 K CB 2.741 35.240 32.500 -0.001 0.000 1.390 196 K HN 0.291 nan 8.250 nan 0.000 0.428 197 G N 0.269 108.944 108.800 -0.209 0.000 3.140 197 G HA2 0.524 4.484 3.960 0.000 0.000 0.271 197 G HA3 0.524 4.484 3.960 0.000 0.000 0.271 197 G C -1.060 173.765 174.900 -0.125 0.000 1.370 197 G CA -0.725 44.205 45.100 -0.284 0.000 1.014 197 G HN 0.447 nan 8.290 nan 0.000 0.541 198 Y N -0.224 120.123 120.300 0.079 0.000 2.729 198 Y HA 0.218 4.768 4.550 0.000 0.000 0.331 198 Y C 1.427 177.442 175.900 0.190 0.000 1.208 198 Y CA -0.939 57.282 58.100 0.203 0.000 1.521 198 Y CB -0.110 38.513 38.460 0.271 0.000 1.233 198 Y HN 0.276 nan 8.280 nan 0.000 0.539 199 I N 1.471 122.302 120.570 0.435 0.000 2.567 199 I HA -0.186 3.984 4.170 0.000 0.000 0.257 199 I C 0.957 177.196 176.117 0.205 0.000 1.184 199 I CA 1.512 62.985 61.300 0.290 0.000 1.451 199 I CB -0.140 38.038 38.000 0.297 0.000 1.089 199 I HN 0.683 nan 8.210 nan 0.000 0.441 200 S N -0.067 115.722 115.700 0.148 0.000 2.575 200 S HA 0.344 4.814 4.470 0.000 0.000 0.278 200 S C -2.002 172.512 174.600 -0.144 0.000 1.139 200 S CA -1.313 56.814 58.200 -0.122 0.000 0.954 200 S CB 1.732 64.583 63.200 -0.580 0.000 1.054 200 S HN -0.143 nan 8.310 nan 0.000 0.483 201 P HA -0.046 nan 4.420 nan 0.000 0.231 201 P C 0.450 177.467 177.300 -0.472 0.000 1.158 201 P CA 0.706 63.598 63.100 -0.347 0.000 0.763 201 P CB -0.166 31.458 31.700 -0.126 0.000 0.805 202 Y N -1.540 118.493 120.300 -0.444 0.000 2.561 202 Y HA 0.095 4.645 4.550 0.000 0.000 0.291 202 Y C 2.143 177.903 175.900 -0.233 0.000 1.141 202 Y CA 0.567 58.463 58.100 -0.340 0.000 1.303 202 Y CB -1.100 37.158 38.460 -0.336 0.000 1.015 202 Y HN -0.088 nan 8.280 nan 0.000 0.547 203 F N -1.193 118.704 119.950 -0.088 0.000 2.748 203 F HA 0.011 4.538 4.527 0.000 0.000 0.299 203 F C 0.811 176.502 175.800 -0.181 0.000 1.154 203 F CA -0.474 57.471 58.000 -0.093 0.000 1.446 203 F CB -0.008 38.973 39.000 -0.032 0.000 1.112 203 F HN -0.312 nan 8.300 nan 0.000 0.584 204 V N 1.099 120.899 119.914 -0.190 0.000 2.617 204 V HA -0.130 3.990 4.120 0.000 0.000 0.304 204 V C 1.098 177.153 176.094 -0.065 0.000 1.040 204 V CA 0.855 63.034 62.300 -0.201 0.000 1.149 204 V CB 1.041 32.682 31.823 -0.304 0.000 0.914 204 V HN 0.250 nan 8.190 nan 0.000 0.487 205 T N 2.837 117.377 114.554 -0.023 0.000 2.901 205 T HA -0.007 4.343 4.350 0.000 0.000 0.252 205 T C 0.957 175.646 174.700 -0.019 0.000 1.035 205 T CA 0.566 62.663 62.100 -0.006 0.000 1.142 205 T CB -0.066 68.809 68.868 0.012 0.000 0.869 205 T HN 0.622 nan 8.240 nan 0.000 0.442 206 N N 1.576 120.266 118.700 -0.016 0.000 2.469 206 N HA 0.214 4.954 4.740 0.000 0.000 0.253 206 N C -2.425 173.065 175.510 -0.033 0.000 0.970 206 N CA -2.056 50.982 53.050 -0.020 0.000 0.940 206 N CB 2.118 40.603 38.487 -0.004 0.000 1.128 206 N HN -0.086 nan 8.380 nan 0.000 0.503 207 P HA -0.106 nan 4.420 nan 0.000 0.215 207 P C 0.649 177.921 177.300 -0.045 0.000 1.153 207 P CA 1.381 64.442 63.100 -0.064 0.000 0.853 207 P CB 0.578 32.234 31.700 -0.073 0.000 0.788 208 E N -0.772 119.405 120.200 -0.038 0.000 2.007 208 E HA -0.152 4.198 4.350 0.000 0.000 0.194 208 E C 1.996 178.584 176.600 -0.019 0.000 0.999 208 E CA 2.024 58.403 56.400 -0.035 0.000 0.811 208 E CB -0.979 28.695 29.700 -0.043 0.000 0.762 208 E HN 0.338 nan 8.360 nan 0.000 0.450 209 T N -0.909 113.642 114.554 -0.005 0.000 3.051 209 T HA -0.076 4.274 4.350 0.000 0.000 0.269 209 T C 1.095 175.824 174.700 0.048 0.000 1.127 209 T CA 0.397 62.511 62.100 0.024 0.000 1.107 209 T CB 0.014 68.902 68.868 0.034 0.000 0.898 209 T HN 0.052 nan 8.240 nan 0.000 0.517 210 M N 1.054 120.676 119.600 0.037 0.000 2.461 210 M HA -0.140 4.340 4.480 0.000 0.000 0.203 210 M C -0.489 175.914 176.300 0.173 0.000 0.428 210 M CA 0.754 56.099 55.300 0.074 0.000 0.509 210 M CB -2.231 30.431 32.600 0.104 0.000 1.851 210 M HN 0.626 nan 8.290 nan 0.000 0.834 211 E N -0.453 119.817 120.200 0.118 0.000 2.299 211 E HA 0.794 5.144 4.350 0.000 0.000 0.260 211 E C -0.059 176.607 176.600 0.112 0.000 0.944 211 E CA -0.568 55.932 56.400 0.168 0.000 0.815 211 E CB 1.779 31.538 29.700 0.098 0.000 1.252 211 E HN 0.364 nan 8.360 nan 0.000 0.418 212 A N 1.489 124.399 122.820 0.150 0.000 2.360 212 A HA 0.453 4.773 4.320 0.000 0.000 0.309 212 A C -0.928 176.701 177.584 0.075 0.000 1.311 212 A CA -0.543 51.554 52.037 0.101 0.000 0.805 212 A CB 0.482 19.578 19.000 0.158 0.000 1.144 212 A HN 0.268 nan 8.150 nan 0.000 0.486 213 V N 4.216 124.157 119.914 0.044 0.000 2.370 213 V HA 0.433 4.553 4.120 0.000 0.000 0.279 213 V C -0.263 175.843 176.094 0.019 0.000 1.029 213 V CA -0.175 62.142 62.300 0.029 0.000 0.870 213 V CB 1.080 32.916 31.823 0.022 0.000 0.984 213 V HN 0.741 nan 8.190 nan 0.000 0.451 214 L N 5.011 126.242 121.223 0.013 0.000 2.356 214 L HA 0.629 4.969 4.340 0.000 0.000 0.277 214 L C -0.158 176.706 176.870 -0.009 0.000 0.996 214 L CA -0.452 54.390 54.840 0.003 0.000 0.822 214 L CB 2.039 44.099 42.059 0.001 0.000 1.256 214 L HN 0.565 nan 8.230 nan 0.000 0.413 215 E N 2.767 122.957 120.200 -0.016 0.000 2.171 215 E HA 0.186 4.536 4.350 0.000 0.000 0.271 215 E C -1.076 175.491 176.600 -0.055 0.000 0.916 215 E CA -0.685 55.698 56.400 -0.029 0.000 0.774 215 E CB 1.430 31.118 29.700 -0.019 0.000 1.128 215 E HN 0.494 nan 8.360 nan 0.000 0.403 216 D N 1.552 121.904 120.400 -0.081 0.000 2.812 216 D HA -0.185 4.455 4.640 0.000 0.000 0.237 216 D C -1.114 175.054 176.300 -0.219 0.000 1.162 216 D CA 0.876 54.790 54.000 -0.142 0.000 0.740 216 D CB -0.561 40.169 40.800 -0.117 0.000 1.000 216 D HN 0.476 nan 8.370 nan 0.000 0.416 217 A N 0.477 123.171 122.820 -0.211 0.000 2.350 217 A HA 0.774 5.094 4.320 0.000 0.000 0.318 217 A C -0.200 177.195 177.584 -0.316 0.000 1.132 217 A CA -0.628 51.281 52.037 -0.213 0.000 0.811 217 A CB 0.957 19.928 19.000 -0.049 0.000 1.313 217 A HN 0.087 nan 8.150 nan 0.000 0.454 218 F N -0.259 119.691 119.950 0.001 0.000 2.371 218 F HA 0.505 5.032 4.527 0.000 0.000 0.329 218 F C 0.434 176.236 175.800 0.003 0.000 1.107 218 F CA -0.044 57.957 58.000 0.002 0.000 1.137 218 F CB 1.196 40.196 39.000 0.001 0.000 1.214 218 F HN 0.232 nan 8.300 nan 0.000 0.536 219 I N 4.337 125.014 120.570 0.179 0.000 2.557 219 I HA 0.136 4.306 4.170 0.000 0.000 0.277 219 I C -0.836 175.337 176.117 0.093 0.000 1.106 219 I CA -0.741 60.622 61.300 0.106 0.000 1.180 219 I CB 0.895 38.935 38.000 0.067 0.000 1.392 219 I HN 0.315 nan 8.210 nan 0.000 0.506 220 L N 7.711 128.987 121.223 0.088 0.000 2.600 220 L HA 0.217 4.557 4.340 0.000 0.000 0.278 220 L C -0.140 176.754 176.870 0.040 0.000 1.139 220 L CA 0.705 55.580 54.840 0.059 0.000 0.933 220 L CB -0.372 41.712 42.059 0.042 0.000 1.266 220 L HN 0.352 nan 8.230 nan 0.000 0.471 221 I N 6.364 126.952 120.570 0.029 0.000 2.281 221 I HA 0.223 4.393 4.170 0.000 0.000 0.293 221 I C 0.019 176.145 176.117 0.014 0.000 1.085 221 I CA -0.399 60.904 61.300 0.005 0.000 1.257 221 I CB 0.535 38.521 38.000 -0.023 0.000 1.430 221 I HN 0.327 nan 8.210 nan 0.000 0.489 222 V N 5.713 125.635 119.914 0.014 0.000 3.211 222 V HA 0.282 4.402 4.120 0.000 0.000 0.319 222 V C 0.859 176.958 176.094 0.008 0.000 1.096 222 V CA -0.336 61.976 62.300 0.020 0.000 1.029 222 V CB 2.083 33.918 31.823 0.020 0.000 1.137 222 V HN 0.810 nan 8.190 nan 0.000 0.453 223 E N -0.078 120.130 120.200 0.014 0.000 2.639 223 E HA 0.203 4.553 4.350 0.000 0.000 0.225 223 E C 0.522 177.129 176.600 0.012 0.000 0.921 223 E CA -0.163 56.242 56.400 0.007 0.000 1.184 223 E CB 0.671 30.376 29.700 0.009 0.000 1.160 223 E HN 0.615 nan 8.360 nan 0.000 0.547 224 K N 0.818 121.226 120.400 0.014 0.000 2.210 224 K HA 0.293 4.613 4.320 0.000 0.000 0.236 224 K C -0.604 176.006 176.600 0.016 0.000 1.016 224 K CA -0.612 55.682 56.287 0.012 0.000 0.913 224 K CB 1.113 33.615 32.500 0.004 0.000 1.141 224 K HN -0.214 nan 8.250 nan 0.000 0.462 225 K N 2.082 122.493 120.400 0.017 0.000 2.183 225 K HA 0.155 4.475 4.320 0.000 0.000 0.272 225 K C -0.873 175.738 176.600 0.018 0.000 1.113 225 K CA -0.349 55.952 56.287 0.023 0.000 0.949 225 K CB 0.870 33.385 32.500 0.026 0.000 1.365 225 K HN 0.286 nan 8.250 nan 0.000 0.420 226 V N 3.487 123.414 119.914 0.021 0.000 2.400 226 V HA -0.070 4.050 4.120 0.000 0.000 0.263 226 V C 1.184 177.291 176.094 0.022 0.000 1.026 226 V CA 0.545 62.855 62.300 0.015 0.000 1.077 226 V CB 0.057 31.891 31.823 0.018 0.000 1.054 226 V HN 0.795 nan 8.190 nan 0.000 0.477 227 S N 2.194 117.902 115.700 0.013 0.000 2.604 227 S HA 0.170 4.640 4.470 0.000 0.000 0.235 227 S C 0.446 175.050 174.600 0.007 0.000 1.043 227 S CA -0.412 57.797 58.200 0.015 0.000 0.997 227 S CB 0.062 63.270 63.200 0.014 0.000 0.956 227 S HN 0.617 nan 8.310 nan 0.000 0.535 228 N N 0.754 119.454 118.700 0.000 0.000 2.430 228 N HA 0.477 5.217 4.740 0.000 0.000 0.292 228 N C 0.811 176.317 175.510 -0.007 0.000 1.051 228 N CA -0.394 52.652 53.050 -0.006 0.000 0.917 228 N CB 1.751 40.230 38.487 -0.013 0.000 1.164 228 N HN -0.095 nan 8.380 nan 0.000 0.484 229 V N 3.136 123.047 119.914 -0.007 0.000 2.323 229 V HA -0.105 4.015 4.120 0.000 0.000 0.244 229 V C 2.316 178.401 176.094 -0.015 0.000 1.041 229 V CA 1.398 63.694 62.300 -0.007 0.000 1.025 229 V CB -0.637 31.183 31.823 -0.005 0.000 0.656 229 V HN 0.673 nan 8.190 nan 0.000 0.451 230 R N 1.738 122.227 120.500 -0.018 0.000 2.117 230 R HA -0.218 4.122 4.340 0.000 0.000 0.243 230 R C 2.099 178.379 176.300 -0.034 0.000 1.143 230 R CA 2.168 58.253 56.100 -0.024 0.000 0.968 230 R CB -0.555 29.731 30.300 -0.024 0.000 0.863 230 R HN 0.794 nan 8.270 nan 0.000 0.444 231 E N -0.812 119.365 120.200 -0.038 0.000 2.511 231 E HA -0.084 4.266 4.350 0.000 0.000 0.196 231 E C 1.679 178.248 176.600 -0.052 0.000 1.066 231 E CA 0.580 56.946 56.400 -0.056 0.000 0.871 231 E CB -0.063 29.600 29.700 -0.061 0.000 0.863 231 E HN 0.459 nan 8.360 nan 0.000 0.520 232 L N -0.127 121.076 121.223 -0.035 0.000 2.547 232 L HA 0.191 4.531 4.340 0.000 0.000 0.218 232 L C 2.040 178.894 176.870 -0.027 0.000 1.048 232 L CA 0.039 54.863 54.840 -0.028 0.000 0.859 232 L CB 0.137 42.188 42.059 -0.013 0.000 1.128 232 L HN 0.150 nan 8.230 nan 0.000 0.483 233 L N 1.173 122.382 121.223 -0.024 0.000 2.051 233 L HA -0.192 4.148 4.340 0.000 0.000 0.214 233 L C -0.435 176.418 176.870 -0.028 0.000 1.076 233 L CA 1.783 56.610 54.840 -0.022 0.000 0.758 233 L CB -1.767 40.280 42.059 -0.019 0.000 0.890 233 L HN 0.293 nan 8.230 nan 0.000 0.433 234 P HA -0.223 nan 4.420 nan 0.000 0.213 234 P C 1.750 179.025 177.300 -0.041 0.000 1.170 234 P CA 1.851 64.930 63.100 -0.036 0.000 0.902 234 P CB -0.040 31.636 31.700 -0.040 0.000 0.789 235 I N -1.272 119.272 120.570 -0.044 0.000 2.315 235 I HA -0.199 3.971 4.170 0.000 0.000 0.248 235 I C 2.613 178.691 176.117 -0.064 0.000 1.117 235 I CA 0.765 62.032 61.300 -0.056 0.000 1.404 235 I CB -0.782 37.192 38.000 -0.044 0.000 1.071 235 I HN -0.138 nan 8.210 nan 0.000 0.419 236 L N 0.724 121.921 121.223 -0.043 0.000 2.127 236 L HA -0.218 4.122 4.340 0.000 0.000 0.211 236 L C 2.469 179.318 176.870 -0.036 0.000 1.089 236 L CA 1.889 56.709 54.840 -0.034 0.000 0.757 236 L CB -0.587 41.460 42.059 -0.019 0.000 0.899 236 L HN 0.226 nan 8.230 nan 0.000 0.434 237 E N -1.078 119.099 120.200 -0.038 0.000 2.051 237 E HA -0.203 4.147 4.350 0.000 0.000 0.189 237 E C 2.068 178.639 176.600 -0.049 0.000 0.979 237 E CA 1.103 57.482 56.400 -0.034 0.000 0.803 237 E CB -0.128 29.555 29.700 -0.029 0.000 0.761 237 E HN 0.655 nan 8.360 nan 0.000 0.451 238 Q N 0.560 120.317 119.800 -0.071 0.000 2.077 238 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 238 Q C 2.380 178.297 176.000 -0.137 0.000 0.989 238 Q CA 1.602 57.346 55.803 -0.099 0.000 0.853 238 Q CB -0.191 28.473 28.738 -0.122 0.000 0.907 238 Q HN 0.110 nan 8.270 nan 0.000 0.418 239 V N 0.928 120.743 119.914 -0.165 0.000 2.427 239 V HA -0.234 3.886 4.120 0.000 0.000 0.248 239 V C 2.273 178.343 176.094 -0.041 0.000 1.051 239 V CA 1.543 63.737 62.300 -0.177 0.000 1.048 239 V CB -1.014 30.723 31.823 -0.144 0.000 0.666 239 V HN 0.393 nan 8.190 nan 0.000 0.456 240 A N -0.420 122.384 122.820 -0.028 0.000 1.908 240 A HA -0.289 4.031 4.320 0.000 0.000 0.218 240 A C 2.138 179.727 177.584 0.008 0.000 1.181 240 A CA 1.866 53.903 52.037 0.001 0.000 0.627 240 A CB -0.468 18.529 19.000 -0.004 0.000 0.818 240 A HN 0.624 nan 8.150 nan 0.000 0.445 241 Q N -0.883 118.913 119.800 -0.006 0.000 2.472 241 Q HA -0.035 4.305 4.340 0.000 0.000 0.208 241 Q C 1.486 177.497 176.000 0.019 0.000 0.958 241 Q CA 1.175 56.980 55.803 0.003 0.000 0.932 241 Q CB -0.141 28.592 28.738 -0.008 0.000 1.007 241 Q HN 0.665 nan 8.270 nan 0.000 0.508 242 T N -0.867 113.705 114.554 0.031 0.000 3.023 242 T HA 0.018 4.368 4.350 0.000 0.000 0.266 242 T C 1.402 176.167 174.700 0.107 0.000 1.093 242 T CA 0.940 63.094 62.100 0.089 0.000 1.129 242 T CB 0.043 69.012 68.868 0.167 0.000 0.899 242 T HN 0.594 nan 8.240 nan 0.000 0.491 243 G N 1.571 110.421 108.800 0.083 0.000 2.179 243 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 243 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 243 G C 0.130 175.078 174.900 0.082 0.000 0.977 243 G CA 0.230 45.370 45.100 0.067 0.000 0.641 243 G HN 0.477 nan 8.290 nan 0.000 0.533 244 K N 1.260 121.744 120.400 0.141 0.000 2.095 244 K HA 0.524 4.844 4.320 0.000 0.000 0.252 244 K C -2.097 174.589 176.600 0.144 0.000 0.977 244 K CA -1.685 54.684 56.287 0.137 0.000 0.900 244 K CB 1.758 34.370 32.500 0.186 0.000 1.060 244 K HN 0.096 nan 8.250 nan 0.000 0.449 245 P HA 0.196 nan 4.420 nan 0.000 0.276 245 P C -1.282 176.086 177.300 0.114 0.000 1.261 245 P CA -0.541 62.600 63.100 0.068 0.000 0.800 245 P CB 0.751 32.464 31.700 0.022 0.000 1.066 246 L N 1.353 122.619 121.223 0.073 0.000 2.436 246 L HA 0.532 4.872 4.340 0.000 0.000 0.268 246 L C -1.593 175.284 176.870 0.013 0.000 0.974 246 L CA -0.951 53.941 54.840 0.087 0.000 0.826 246 L CB 1.778 43.886 42.059 0.083 0.000 1.291 246 L HN 0.155 nan 8.230 nan 0.000 0.406 247 L N 6.193 127.437 121.223 0.035 0.000 2.280 247 L HA 0.632 4.972 4.340 0.000 0.000 0.287 247 L C -1.119 175.766 176.870 0.025 0.000 1.023 247 L CA -0.038 54.809 54.840 0.012 0.000 0.819 247 L CB 0.950 43.036 42.059 0.045 0.000 1.212 247 L HN 0.571 nan 8.230 nan 0.000 0.420 248 I N 6.540 127.104 120.570 -0.010 0.000 2.331 248 I HA 0.310 4.480 4.170 0.000 0.000 0.292 248 I C -0.021 176.126 176.117 0.050 0.000 0.998 248 I CA -0.180 61.127 61.300 0.012 0.000 1.267 248 I CB 1.262 39.253 38.000 -0.016 0.000 1.386 248 I HN 0.577 nan 8.210 nan 0.000 0.476 249 I N 6.466 127.071 120.570 0.058 0.000 2.997 249 I HA 0.327 4.497 4.170 0.000 0.000 0.329 249 I C 0.621 176.760 176.117 0.036 0.000 1.367 249 I CA -0.125 61.220 61.300 0.076 0.000 0.902 249 I CB 0.497 38.531 38.000 0.058 0.000 2.104 249 I HN 0.600 nan 8.210 nan 0.000 0.581 250 A N 1.754 124.601 122.820 0.045 0.000 2.259 250 A HA 0.267 4.587 4.320 0.000 0.000 0.278 250 A C 1.421 179.026 177.584 0.035 0.000 1.107 250 A CA -0.251 51.805 52.037 0.031 0.000 0.828 250 A CB 0.414 19.435 19.000 0.035 0.000 1.111 250 A HN 0.694 nan 8.150 nan 0.000 0.498 251 E N -0.814 119.401 120.200 0.025 0.000 2.347 251 E HA -0.003 4.347 4.350 0.000 0.000 0.196 251 E C -0.267 176.362 176.600 0.048 0.000 1.008 251 E CA 1.063 57.479 56.400 0.026 0.000 0.852 251 E CB 0.172 29.885 29.700 0.022 0.000 0.783 251 E HN 0.489 nan 8.360 nan 0.000 0.505 252 D N -0.778 119.655 120.400 0.055 0.000 2.842 252 D HA 0.109 4.749 4.640 0.000 0.000 0.248 252 D C -1.874 174.467 176.300 0.068 0.000 1.140 252 D CA -0.524 53.517 54.000 0.069 0.000 0.728 252 D CB 2.216 43.054 40.800 0.063 0.000 1.595 252 D HN -0.062 nan 8.370 nan 0.000 0.450 253 V N 3.641 123.607 119.914 0.088 0.000 2.443 253 V HA 0.492 4.612 4.120 0.000 0.000 0.293 253 V C 0.223 176.369 176.094 0.086 0.000 1.021 253 V CA -0.509 61.844 62.300 0.089 0.000 0.848 253 V CB 1.474 33.370 31.823 0.122 0.000 0.998 253 V HN 0.547 nan 8.190 nan 0.000 0.424 254 E N 3.289 123.525 120.200 0.060 0.000 2.446 254 E HA 0.813 5.163 4.350 0.000 0.000 0.267 254 E C 0.609 177.228 176.600 0.031 0.000 0.955 254 E CA -0.371 56.056 56.400 0.046 0.000 0.842 254 E CB 1.611 31.334 29.700 0.038 0.000 1.504 254 E HN 0.877 nan 8.360 nan 0.000 0.438 255 G N 1.059 109.870 108.800 0.018 0.000 2.652 255 G HA2 -0.447 3.513 3.960 0.000 0.000 0.318 255 G HA3 -0.447 3.513 3.960 0.000 0.000 0.318 255 G C 0.753 175.657 174.900 0.007 0.000 1.295 255 G CA 0.963 46.069 45.100 0.009 0.000 0.999 255 G HN 0.747 nan 8.290 nan 0.000 0.548 256 E N 0.368 120.571 120.200 0.005 0.000 2.038 256 E HA -0.091 4.259 4.350 0.000 0.000 0.195 256 E C 3.096 179.704 176.600 0.014 0.000 1.000 256 E CA 1.602 58.004 56.400 0.004 0.000 0.803 256 E CB -0.384 29.317 29.700 0.001 0.000 0.750 256 E HN 0.768 nan 8.360 nan 0.000 0.448 257 A N 1.511 124.344 122.820 0.021 0.000 1.869 257 A HA -0.246 4.074 4.320 0.000 0.000 0.218 257 A C 2.238 179.859 177.584 0.062 0.000 1.203 257 A CA 1.786 53.843 52.037 0.034 0.000 0.638 257 A CB -0.835 18.185 19.000 0.033 0.000 0.831 257 A HN 0.253 nan 8.150 nan 0.000 0.450 258 L N -0.591 120.675 121.223 0.072 0.000 2.083 258 L HA -0.015 4.325 4.340 0.000 0.000 0.209 258 L C 2.685 179.600 176.870 0.075 0.000 1.083 258 L CA 2.137 57.046 54.840 0.116 0.000 0.752 258 L CB -0.842 41.272 42.059 0.091 0.000 0.899 258 L HN 0.384 nan 8.230 nan 0.000 0.433 259 A N -1.536 121.294 122.820 0.017 0.000 1.877 259 A HA -0.193 4.127 4.320 0.000 0.000 0.216 259 A C 2.256 179.840 177.584 0.000 0.000 1.186 259 A CA 2.297 54.319 52.037 -0.024 0.000 0.620 259 A CB -1.204 17.777 19.000 -0.032 0.000 0.822 259 A HN 0.485 nan 8.150 nan 0.000 0.443 260 T N 0.656 115.224 114.554 0.023 0.000 2.708 260 T HA -0.111 4.239 4.350 0.000 0.000 0.266 260 T C 1.837 176.574 174.700 0.062 0.000 1.037 260 T CA 1.509 63.627 62.100 0.029 0.000 1.146 260 T CB -0.467 68.415 68.868 0.023 0.000 0.865 260 T HN 0.349 nan 8.240 nan 0.000 0.435 261 L N 0.778 122.063 121.223 0.104 0.000 2.043 261 L HA -0.129 4.211 4.340 0.000 0.000 0.212 261 L C 2.655 179.693 176.870 0.281 0.000 1.075 261 L CA 1.038 55.975 54.840 0.160 0.000 0.752 261 L CB -0.719 41.455 42.059 0.192 0.000 0.891 261 L HN 0.168 nan 8.230 nan 0.000 0.432 262 V N -1.098 118.978 119.914 0.270 0.000 2.379 262 V HA -0.204 3.916 4.120 0.000 0.000 0.245 262 V C 2.373 178.511 176.094 0.073 0.000 1.044 262 V CA 1.287 63.688 62.300 0.167 0.000 1.036 262 V CB -0.136 31.592 31.823 -0.159 0.000 0.664 262 V HN 0.182 nan 8.190 nan 0.000 0.453 263 V N 0.772 120.702 119.914 0.026 0.000 2.261 263 V HA -0.244 3.876 4.120 0.000 0.000 0.246 263 V C 2.298 178.415 176.094 0.038 0.000 1.047 263 V CA 2.215 64.521 62.300 0.011 0.000 1.015 263 V CB -0.864 30.956 31.823 -0.004 0.000 0.642 263 V HN 0.575 nan 8.190 nan 0.000 0.446 264 N N 0.338 119.068 118.700 0.049 0.000 2.289 264 N HA -0.189 4.551 4.740 0.000 0.000 0.184 264 N C 1.846 177.392 175.510 0.060 0.000 1.016 264 N CA 1.435 54.512 53.050 0.045 0.000 0.872 264 N CB -0.236 38.274 38.487 0.038 0.000 0.973 264 N HN 0.468 nan 8.380 nan 0.000 0.433 265 K N 1.752 122.210 120.400 0.096 0.000 2.025 265 K HA 0.029 4.349 4.320 0.000 0.000 0.207 265 K C 1.808 178.466 176.600 0.098 0.000 1.049 265 K CA 1.008 57.366 56.287 0.119 0.000 0.933 265 K CB -0.424 32.218 32.500 0.237 0.000 0.714 265 K HN 0.104 nan 8.250 nan 0.000 0.438 266 L N 0.100 121.381 121.223 0.096 0.000 2.552 266 L HA 0.143 4.483 4.340 0.000 0.000 0.227 266 L C 2.573 179.470 176.870 0.045 0.000 1.146 266 L CA 0.424 55.309 54.840 0.075 0.000 0.858 266 L CB -0.194 41.919 42.059 0.090 0.000 0.969 266 L HN 0.188 nan 8.230 nan 0.000 0.451 267 R N 0.059 120.583 120.500 0.041 0.000 2.105 267 R HA 0.079 4.419 4.340 0.000 0.000 0.214 267 R C 1.371 177.686 176.300 0.024 0.000 1.091 267 R CA 0.974 57.090 56.100 0.027 0.000 1.007 267 R CB 0.325 30.639 30.300 0.023 0.000 0.912 267 R HN 0.286 nan 8.270 nan 0.000 0.450 268 G N -1.013 107.804 108.800 0.029 0.000 2.192 268 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 268 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 268 G C 0.721 175.635 174.900 0.023 0.000 0.999 268 G CA 0.395 45.510 45.100 0.024 0.000 0.659 268 G HN 0.357 nan 8.290 nan 0.000 0.503 269 T N -0.168 114.400 114.554 0.024 0.000 2.737 269 T HA 0.295 4.645 4.350 0.000 0.000 0.265 269 T C 0.840 175.554 174.700 0.023 0.000 1.038 269 T CA 1.436 63.548 62.100 0.021 0.000 1.144 269 T CB 0.237 69.117 68.868 0.019 0.000 0.866 269 T HN 0.459 nan 8.240 nan 0.000 0.434 270 L N 1.435 122.675 121.223 0.028 0.000 2.543 270 L HA 0.367 4.707 4.340 0.000 0.000 0.265 270 L C -0.942 175.946 176.870 0.030 0.000 0.945 270 L CA -0.739 54.118 54.840 0.028 0.000 0.869 270 L CB 1.942 44.013 42.059 0.021 0.000 1.294 270 L HN 0.124 nan 8.230 nan 0.000 0.405 271 S N 4.516 120.232 115.700 0.027 0.000 2.411 271 S HA 0.588 5.058 4.470 0.000 0.000 0.304 271 S C -0.304 174.290 174.600 -0.010 0.000 1.098 271 S CA -0.504 57.709 58.200 0.022 0.000 1.068 271 S CB 0.511 63.725 63.200 0.023 0.000 1.032 271 S HN 0.481 nan 8.310 nan 0.000 0.511 272 V N -0.288 119.592 119.914 -0.057 0.000 3.164 272 V HA 1.065 5.185 4.120 0.000 0.000 0.313 272 V C -0.226 175.616 176.094 -0.421 0.000 1.188 272 V CA -0.998 61.198 62.300 -0.174 0.000 1.058 272 V CB 1.129 32.845 31.823 -0.179 0.000 1.110 272 V HN 1.325 nan 8.190 nan 0.000 0.453 273 A N 0.233 122.704 122.820 -0.582 0.000 2.512 273 A HA 0.906 5.226 4.320 0.000 0.000 0.294 273 A C -0.525 176.722 177.584 -0.562 0.000 1.054 273 A CA -0.005 51.500 52.037 -0.887 0.000 0.756 273 A CB 0.999 19.846 19.000 -0.254 0.000 1.293 273 A HN 2.329 nan 8.150 nan 0.000 0.395 274 A N 1.681 124.139 122.820 -0.603 0.000 2.292 274 A HA 0.773 5.093 4.320 0.000 0.000 0.319 274 A C -0.504 177.180 177.584 0.165 0.000 1.206 274 A CA -0.446 51.562 52.037 -0.049 0.000 0.835 274 A CB 0.814 19.880 19.000 0.109 0.000 1.164 274 A HN 1.484 nan 8.150 nan 0.000 0.505 275 V N 2.931 122.934 119.914 0.148 0.000 2.735 275 V HA 0.319 4.439 4.120 0.000 0.000 0.310 275 V C 0.011 176.220 176.094 0.192 0.000 1.061 275 V CA -0.940 61.468 62.300 0.180 0.000 0.913 275 V CB 2.108 34.040 31.823 0.182 0.000 1.005 275 V HN 0.976 nan 8.190 nan 0.000 0.428 276 K N 2.060 122.564 120.400 0.173 0.000 2.258 276 K HA 0.599 4.919 4.320 0.000 0.000 0.264 276 K C 0.270 176.976 176.600 0.177 0.000 1.007 276 K CA -0.146 56.225 56.287 0.139 0.000 0.941 276 K CB 0.863 33.422 32.500 0.098 0.000 0.966 276 K HN 0.859 nan 8.250 nan 0.000 0.480 277 A N 4.048 126.904 122.820 0.059 0.000 2.511 277 A HA 0.168 4.488 4.320 0.000 0.000 0.242 277 A C -1.944 175.587 177.584 -0.087 0.000 1.069 277 A CA -1.041 50.968 52.037 -0.045 0.000 0.763 277 A CB -0.455 18.497 19.000 -0.080 0.000 1.001 277 A HN 0.458 nan 8.150 nan 0.000 0.498 278 P HA 0.320 nan 4.420 nan 0.000 0.270 278 P C 0.760 177.913 177.300 -0.245 0.000 1.223 278 P CA 1.328 64.370 63.100 -0.097 0.000 0.785 278 P CB 0.410 31.978 31.700 -0.220 0.000 0.923 279 G N 0.879 109.482 108.800 -0.328 0.000 2.740 279 G HA2 -0.161 3.799 3.960 0.000 0.000 0.250 279 G HA3 -0.161 3.799 3.960 0.000 0.000 0.250 279 G C -1.218 173.229 174.900 -0.755 0.000 1.358 279 G CA -0.407 44.471 45.100 -0.371 0.000 0.897 279 G HN 0.449 nan 8.290 nan 0.000 0.567 280 F N 0.062 120.050 119.950 0.063 0.000 2.581 280 F HA 0.653 5.180 4.527 0.000 0.000 0.311 280 F C 0.964 176.792 175.800 0.046 0.000 1.113 280 F CA 0.620 58.652 58.000 0.053 0.000 0.935 280 F CB 1.451 40.485 39.000 0.056 0.000 1.232 280 F HN 2.003 nan 8.300 nan 0.000 0.445 281 G N 2.358 111.269 108.800 0.184 0.000 2.539 281 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 281 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 281 G C 0.593 175.538 174.900 0.076 0.000 1.233 281 G CA 0.268 45.439 45.100 0.119 0.000 0.936 281 G HN 0.593 nan 8.290 nan 0.000 0.571 282 D N 0.179 120.619 120.400 0.067 0.000 2.149 282 D HA -0.156 4.484 4.640 0.000 0.000 0.194 282 D C 2.350 178.676 176.300 0.042 0.000 1.001 282 D CA 1.735 55.763 54.000 0.046 0.000 0.849 282 D CB -0.154 40.673 40.800 0.045 0.000 0.939 282 D HN 0.364 nan 8.370 nan 0.000 0.449 283 R N 1.380 121.920 120.500 0.067 0.000 2.139 283 R HA -0.136 4.204 4.340 0.000 0.000 0.243 283 R C 2.133 178.450 176.300 0.029 0.000 1.145 283 R CA 1.419 57.557 56.100 0.064 0.000 0.976 283 R CB -0.394 29.976 30.300 0.117 0.000 0.866 283 R HN 0.138 nan 8.270 nan 0.000 0.449 284 R N 0.150 120.660 120.500 0.017 0.000 2.057 284 R HA -0.071 4.269 4.340 0.000 0.000 0.229 284 R C 2.150 178.421 176.300 -0.049 0.000 1.136 284 R CA 1.921 57.998 56.100 -0.038 0.000 0.952 284 R CB -0.308 29.963 30.300 -0.048 0.000 0.848 284 R HN 0.168 nan 8.270 nan 0.000 0.430 285 K N 0.035 120.418 120.400 -0.028 0.000 2.152 285 K HA -0.217 4.103 4.320 0.000 0.000 0.206 285 K C 1.838 178.409 176.600 -0.049 0.000 1.048 285 K CA 1.857 58.121 56.287 -0.037 0.000 0.933 285 K CB 0.007 32.496 32.500 -0.018 0.000 0.721 285 K HN 0.077 nan 8.250 nan 0.000 0.447 286 E N 0.485 120.665 120.200 -0.033 0.000 2.110 286 E HA -0.118 4.232 4.350 0.000 0.000 0.193 286 E C 1.759 178.321 176.600 -0.063 0.000 0.988 286 E CA 1.449 57.827 56.400 -0.037 0.000 0.804 286 E CB 0.031 29.724 29.700 -0.012 0.000 0.745 286 E HN 0.347 nan 8.360 nan 0.000 0.458 287 M N -0.709 118.854 119.600 -0.061 0.000 2.349 287 M HA -0.003 4.477 4.480 0.000 0.000 0.266 287 M C 1.924 178.105 176.300 -0.198 0.000 1.076 287 M CA 0.655 55.906 55.300 -0.080 0.000 1.126 287 M CB 0.006 32.603 32.600 -0.005 0.000 1.392 287 M HN 0.120 nan 8.290 nan 0.000 0.440 288 L N 0.080 121.200 121.223 -0.171 0.000 2.201 288 L HA -0.198 4.142 4.340 0.000 0.000 0.212 288 L C 2.251 179.011 176.870 -0.183 0.000 1.105 288 L CA 1.216 55.943 54.840 -0.189 0.000 0.775 288 L CB -0.381 41.601 42.059 -0.129 0.000 0.913 288 L HN 0.283 nan 8.230 nan 0.000 0.440 289 K N -0.498 119.806 120.400 -0.160 0.000 2.116 289 K HA -0.102 4.218 4.320 0.000 0.000 0.203 289 K C 1.609 178.086 176.600 -0.205 0.000 1.052 289 K CA 0.933 57.134 56.287 -0.144 0.000 0.952 289 K CB -0.086 32.352 32.500 -0.102 0.000 0.729 289 K HN 0.257 nan 8.250 nan 0.000 0.446 290 D N 1.274 121.501 120.400 -0.289 0.000 2.149 290 D HA -0.160 4.480 4.640 0.000 0.000 0.198 290 D C 1.909 177.869 176.300 -0.567 0.000 0.990 290 D CA 1.163 54.898 54.000 -0.443 0.000 0.839 290 D CB -0.006 40.411 40.800 -0.638 0.000 0.948 290 D HN 0.212 nan 8.370 nan 0.000 0.460 291 I N 1.240 121.482 120.570 -0.546 0.000 2.193 291 I HA -0.203 3.967 4.170 0.000 0.000 0.240 291 I C 2.703 178.699 176.117 -0.202 0.000 1.084 291 I CA 0.771 61.841 61.300 -0.383 0.000 1.365 291 I CB -0.325 37.504 38.000 -0.286 0.000 1.064 291 I HN -0.107 nan 8.210 nan 0.000 0.410 292 A N 1.060 123.781 122.820 -0.165 0.000 1.917 292 A HA -0.254 4.066 4.320 0.000 0.000 0.219 292 A C 2.546 180.075 177.584 -0.091 0.000 1.182 292 A CA 2.219 54.196 52.037 -0.100 0.000 0.633 292 A CB -0.932 18.016 19.000 -0.087 0.000 0.819 292 A HN 0.464 nan 8.150 nan 0.000 0.448 293 A N -0.606 122.144 122.820 -0.118 0.000 1.865 293 A HA -0.059 4.261 4.320 0.000 0.000 0.217 293 A C 2.160 179.701 177.584 -0.073 0.000 1.191 293 A CA 2.075 54.057 52.037 -0.092 0.000 0.623 293 A CB -1.032 17.904 19.000 -0.106 0.000 0.826 293 A HN 0.596 nan 8.150 nan 0.000 0.444 294 V N -0.306 119.552 119.914 -0.092 0.000 2.809 294 V HA -0.117 4.003 4.120 0.000 0.000 0.256 294 V C 2.374 178.452 176.094 -0.027 0.000 1.080 294 V CA 2.061 64.332 62.300 -0.048 0.000 1.102 294 V CB -1.045 30.757 31.823 -0.035 0.000 0.705 294 V HN 0.613 nan 8.190 nan 0.000 0.475 295 T N -0.418 114.113 114.554 -0.038 0.000 2.939 295 T HA 0.294 4.644 4.350 0.000 0.000 0.254 295 T C 1.514 176.209 174.700 -0.009 0.000 1.041 295 T CA 1.111 63.202 62.100 -0.016 0.000 1.142 295 T CB 0.162 69.023 68.868 -0.012 0.000 0.874 295 T HN 0.758 nan 8.240 nan 0.000 0.452 296 G N 1.042 109.833 108.800 -0.016 0.000 2.167 296 G HA2 0.105 4.065 3.960 0.000 0.000 0.194 296 G HA3 0.105 4.065 3.960 0.000 0.000 0.194 296 G C 0.177 175.080 174.900 0.005 0.000 1.027 296 G CA -0.310 44.787 45.100 -0.006 0.000 0.717 296 G HN 0.859 nan 8.290 nan 0.000 0.501 297 G N -1.545 107.252 108.800 -0.005 0.000 3.108 297 G HA2 0.905 4.865 3.960 0.000 0.000 0.268 297 G HA3 0.905 4.865 3.960 0.000 0.000 0.268 297 G C -0.623 174.264 174.900 -0.022 0.000 1.361 297 G CA 0.177 45.280 45.100 0.004 0.000 1.047 297 G HN 0.818 nan 8.290 nan 0.000 0.540 298 T N -0.369 114.173 114.554 -0.020 0.000 2.933 298 T HA 0.382 4.732 4.350 0.000 0.000 0.305 298 T C -0.454 174.234 174.700 -0.021 0.000 1.092 298 T CA -0.395 61.682 62.100 -0.038 0.000 1.008 298 T CB 1.905 70.734 68.868 -0.064 0.000 1.102 298 T HN 0.399 nan 8.240 nan 0.000 0.469 299 V N 3.659 123.555 119.914 -0.030 0.000 2.400 299 V HA 0.090 4.210 4.120 0.000 0.000 0.263 299 V C 0.832 176.943 176.094 0.028 0.000 1.026 299 V CA 0.008 62.300 62.300 -0.013 0.000 1.077 299 V CB -0.831 30.974 31.823 -0.030 0.000 1.054 299 V HN 0.772 nan 8.190 nan 0.000 0.477 300 I N 5.421 126.035 120.570 0.073 0.000 2.668 300 I HA 0.004 4.174 4.170 0.000 0.000 0.309 300 I C 0.976 177.173 176.117 0.133 0.000 1.195 300 I CA 0.399 61.805 61.300 0.176 0.000 1.919 300 I CB -0.363 37.755 38.000 0.197 0.000 1.551 300 I HN 0.720 nan 8.210 nan 0.000 0.908 301 S N 2.180 117.946 115.700 0.111 0.000 2.499 301 S HA 0.258 4.728 4.470 0.000 0.000 0.279 301 S C 0.836 175.494 174.600 0.098 0.000 1.219 301 S CA -0.786 57.459 58.200 0.075 0.000 1.062 301 S CB 2.129 65.353 63.200 0.040 0.000 0.978 301 S HN 0.345 nan 8.310 nan 0.000 0.489 302 E N 2.258 122.496 120.200 0.062 0.000 2.265 302 E HA -0.088 4.262 4.350 0.000 0.000 0.196 302 E C 1.601 178.231 176.600 0.050 0.000 0.996 302 E CA 1.117 57.547 56.400 0.048 0.000 0.832 302 E CB -0.214 29.498 29.700 0.019 0.000 0.756 302 E HN 0.884 nan 8.360 nan 0.000 0.491 303 E N 0.086 120.311 120.200 0.043 0.000 2.012 303 E HA -0.145 4.205 4.350 0.000 0.000 0.197 303 E C 1.190 177.813 176.600 0.039 0.000 1.007 303 E CA 0.893 57.313 56.400 0.033 0.000 0.816 303 E CB -0.249 29.466 29.700 0.025 0.000 0.762 303 E HN 0.248 nan 8.360 nan 0.000 0.451 304 L N 1.288 122.537 121.223 0.044 0.000 2.855 304 L HA 0.111 4.451 4.340 0.000 0.000 0.257 304 L C 0.581 177.494 176.870 0.072 0.000 1.206 304 L CA -0.154 54.710 54.840 0.040 0.000 1.042 304 L CB -1.435 40.636 42.059 0.019 0.000 1.321 304 L HN 0.195 nan 8.230 nan 0.000 0.417 305 G N 1.347 110.196 108.800 0.082 0.000 2.345 305 G HA2 -0.298 3.662 3.960 0.000 0.000 0.205 305 G HA3 -0.298 3.662 3.960 0.000 0.000 0.205 305 G C -0.790 174.238 174.900 0.213 0.000 0.534 305 G CA -0.168 44.994 45.100 0.103 0.000 0.968 305 G HN 0.314 nan 8.290 nan 0.000 0.330 306 F N 2.308 122.253 119.950 -0.008 0.000 2.775 306 F HA 0.448 4.975 4.527 0.000 0.000 0.339 306 F C -0.210 175.585 175.800 -0.009 0.000 1.159 306 F CA -1.311 56.683 58.000 -0.009 0.000 1.145 306 F CB 0.878 39.871 39.000 -0.011 0.000 1.408 306 F HN 0.428 nan 8.300 nan 0.000 0.597 307 K N 5.602 125.614 120.400 -0.646 0.000 2.295 307 K HA 0.365 4.685 4.320 0.000 0.000 0.270 307 K C 0.950 177.047 176.600 -0.838 0.000 1.011 307 K CA -0.461 55.492 56.287 -0.558 0.000 0.953 307 K CB 1.117 33.419 32.500 -0.331 0.000 0.956 307 K HN 0.739 nan 8.250 nan 0.000 0.477 308 L N 2.169 123.133 121.223 -0.432 0.000 2.056 308 L HA -0.197 4.143 4.340 0.000 0.000 0.207 308 L C 2.453 179.177 176.870 -0.242 0.000 1.078 308 L CA 1.087 55.746 54.840 -0.303 0.000 0.749 308 L CB -0.354 41.619 42.059 -0.143 0.000 0.901 308 L HN 0.760 nan 8.230 nan 0.000 0.433 309 E N 0.005 120.084 120.200 -0.201 0.000 2.171 309 E HA -0.247 4.103 4.350 0.000 0.000 0.197 309 E C 0.702 177.229 176.600 -0.122 0.000 0.997 309 E CA 1.306 57.627 56.400 -0.130 0.000 0.810 309 E CB -0.751 28.887 29.700 -0.103 0.000 0.738 309 E HN 0.538 nan 8.360 nan 0.000 0.467 310 N N 1.433 120.008 118.700 -0.209 0.000 2.362 310 N HA 0.186 4.926 4.740 0.000 0.000 0.211 310 N C -0.353 175.227 175.510 0.116 0.000 1.170 310 N CA 0.521 53.520 53.050 -0.085 0.000 0.828 310 N CB 0.540 38.974 38.487 -0.088 0.000 1.034 310 N HN 0.207 nan 8.380 nan 0.000 0.475 311 A N 0.426 123.287 122.820 0.068 0.000 2.289 311 A HA 0.441 4.761 4.320 0.000 0.000 0.298 311 A C 0.510 178.165 177.584 0.118 0.000 1.208 311 A CA -0.345 51.843 52.037 0.252 0.000 0.845 311 A CB 0.507 19.610 19.000 0.172 0.000 1.125 311 A HN 0.057 nan 8.150 nan 0.000 0.517 312 T N 2.420 117.043 114.554 0.115 0.000 2.913 312 T HA 0.191 4.541 4.350 0.000 0.000 0.297 312 T C 1.000 175.684 174.700 -0.027 0.000 1.029 312 T CA -0.158 61.958 62.100 0.027 0.000 1.104 312 T CB 0.660 69.537 68.868 0.016 0.000 0.964 312 T HN 0.569 nan 8.240 nan 0.000 0.532 313 L N 3.248 124.422 121.223 -0.083 0.000 2.798 313 L HA 0.126 4.466 4.340 0.000 0.000 0.254 313 L C 1.414 178.204 176.870 -0.133 0.000 1.176 313 L CA 0.768 55.493 54.840 -0.190 0.000 0.991 313 L CB -1.251 40.658 42.059 -0.251 0.000 1.225 313 L HN 0.766 nan 8.230 nan 0.000 0.420 314 S N -3.400 112.274 115.700 -0.044 0.000 2.679 314 S HA 0.132 4.602 4.470 0.000 0.000 0.258 314 S C 1.379 175.988 174.600 0.015 0.000 1.068 314 S CA -0.215 57.988 58.200 0.006 0.000 1.115 314 S CB -0.262 62.939 63.200 0.001 0.000 1.078 314 S HN 0.361 nan 8.310 nan 0.000 0.603 315 M N 2.442 122.045 119.600 0.005 0.000 2.492 315 M HA 0.295 4.775 4.480 0.000 0.000 0.262 315 M C 0.563 176.879 176.300 0.026 0.000 1.090 315 M CA 0.545 55.844 55.300 -0.000 0.000 1.110 315 M CB -0.307 32.295 32.600 0.002 0.000 1.407 315 M HN 0.429 nan 8.290 nan 0.000 0.470 316 L N -0.544 120.710 121.223 0.052 0.000 2.264 316 L HA 0.747 5.087 4.340 0.000 0.000 0.289 316 L C 0.296 177.253 176.870 0.144 0.000 1.044 316 L CA -0.875 54.019 54.840 0.090 0.000 0.807 316 L CB 0.462 42.581 42.059 0.101 0.000 1.192 316 L HN 0.008 nan 8.230 nan 0.000 0.425 317 G N 3.967 112.823 108.800 0.094 0.000 2.570 317 G HA2 0.528 4.488 3.960 0.000 0.000 0.276 317 G HA3 0.528 4.488 3.960 0.000 0.000 0.276 317 G C -0.406 174.549 174.900 0.092 0.000 1.346 317 G CA -0.683 44.464 45.100 0.079 0.000 1.034 317 G HN 1.049 nan 8.290 nan 0.000 0.512 318 R N -2.737 117.770 120.500 0.012 0.000 2.712 318 R HA 0.712 5.052 4.340 0.000 0.000 0.272 318 R C -1.253 175.002 176.300 -0.075 0.000 1.032 318 R CA -0.674 55.379 56.100 -0.079 0.000 0.874 318 R CB 1.044 31.178 30.300 -0.277 0.000 1.256 318 R HN 1.113 nan 8.270 nan 0.000 0.468 319 A N 0.500 123.265 122.820 -0.091 0.000 2.569 319 A HA 0.416 4.736 4.320 0.000 0.000 0.290 319 A C 0.022 177.563 177.584 -0.073 0.000 1.136 319 A CA -0.801 51.202 52.037 -0.056 0.000 0.710 319 A CB 1.780 20.772 19.000 -0.013 0.000 1.303 319 A HN 0.892 nan 8.150 nan 0.000 0.413 320 E N -0.318 119.854 120.200 -0.047 0.000 2.150 320 E HA -0.043 4.307 4.350 0.000 0.000 0.193 320 E C 0.606 177.184 176.600 -0.036 0.000 0.985 320 E CA 0.909 57.282 56.400 -0.045 0.000 0.814 320 E CB 0.217 29.901 29.700 -0.027 0.000 0.752 320 E HN 0.424 nan 8.360 nan 0.000 0.466 321 R N -0.049 120.438 120.500 -0.022 0.000 2.579 321 R HA 0.313 4.653 4.340 0.000 0.000 0.260 321 R C -2.126 174.175 176.300 0.002 0.000 1.103 321 R CA -0.309 55.784 56.100 -0.012 0.000 0.942 321 R CB 1.868 32.164 30.300 -0.007 0.000 1.251 321 R HN -0.133 nan 8.270 nan 0.000 0.450 322 V N 4.414 124.332 119.914 0.007 0.000 2.483 322 V HA 0.504 4.624 4.120 0.000 0.000 0.297 322 V C -0.556 175.551 176.094 0.021 0.000 1.027 322 V CA -0.708 61.605 62.300 0.023 0.000 0.855 322 V CB 1.732 33.573 31.823 0.031 0.000 0.995 322 V HN 0.675 nan 8.190 nan 0.000 0.424 323 R N 5.691 126.201 120.500 0.017 0.000 2.343 323 R HA 0.718 5.058 4.340 0.000 0.000 0.320 323 R C -1.401 174.904 176.300 0.009 0.000 0.956 323 R CA -0.469 55.642 56.100 0.017 0.000 0.836 323 R CB 1.067 31.370 30.300 0.006 0.000 1.151 323 R HN 0.702 nan 8.270 nan 0.000 0.450 324 I N 3.503 124.106 120.570 0.055 0.000 2.406 324 I HA 0.310 4.480 4.170 0.000 0.000 0.290 324 I C -0.073 176.119 176.117 0.126 0.000 0.999 324 I CA -0.689 60.652 61.300 0.067 0.000 1.124 324 I CB 2.243 40.337 38.000 0.157 0.000 1.289 324 I HN 0.571 nan 8.210 nan 0.000 0.441 325 T N 3.871 118.389 114.554 -0.061 0.000 2.950 325 T HA 0.204 4.554 4.350 0.000 0.000 0.288 325 T C 0.925 175.258 174.700 -0.611 0.000 1.035 325 T CA -0.657 61.356 62.100 -0.145 0.000 1.028 325 T CB 2.091 70.892 68.868 -0.110 0.000 1.109 325 T HN 0.608 nan 8.240 nan 0.000 0.514 326 K N 0.368 120.275 120.400 -0.821 0.000 2.442 326 K HA -0.073 4.247 4.320 0.000 0.000 0.198 326 K C 0.306 176.637 176.600 -0.449 0.000 1.042 326 K CA 1.358 57.051 56.287 -0.990 0.000 0.958 326 K CB 0.196 32.401 32.500 -0.491 0.000 0.766 326 K HN 0.421 nan 8.250 nan 0.000 0.474 327 D N -0.624 119.591 120.400 -0.308 0.000 2.498 327 D HA 0.041 4.681 4.640 0.000 0.000 0.223 327 D C -0.372 175.807 176.300 -0.203 0.000 1.125 327 D CA 0.143 54.026 54.000 -0.194 0.000 0.835 327 D CB 0.943 41.670 40.800 -0.122 0.000 1.086 327 D HN 0.222 nan 8.370 nan 0.000 0.510 328 E N 0.338 120.390 120.200 -0.247 0.000 2.352 328 E HA 0.312 4.662 4.350 0.000 0.000 0.280 328 E C -1.472 174.932 176.600 -0.328 0.000 0.930 328 E CA -0.326 55.906 56.400 -0.280 0.000 0.765 328 E CB 2.019 31.604 29.700 -0.192 0.000 1.219 328 E HN -0.274 nan 8.360 nan 0.000 0.434 329 T N 2.325 116.561 114.554 -0.532 0.000 2.823 329 T HA 0.531 4.881 4.350 0.000 0.000 0.279 329 T C -0.954 173.565 174.700 -0.303 0.000 0.998 329 T CA -0.438 61.377 62.100 -0.476 0.000 0.994 329 T CB 1.601 69.989 68.868 -0.801 0.000 0.960 329 T HN 0.375 nan 8.240 nan 0.000 0.448 330 T N 3.213 117.703 114.554 -0.107 0.000 2.881 330 T HA 0.588 4.938 4.350 0.000 0.000 0.290 330 T C -0.425 174.302 174.700 0.045 0.000 1.000 330 T CA -0.566 61.521 62.100 -0.021 0.000 0.978 330 T CB 0.908 69.754 68.868 -0.038 0.000 0.997 330 T HN 0.441 nan 8.240 nan 0.000 0.443 331 I N 2.921 123.548 120.570 0.094 0.000 2.437 331 I HA 0.398 4.568 4.170 0.000 0.000 0.279 331 I C -0.598 175.560 176.117 0.067 0.000 1.028 331 I CA -0.919 60.439 61.300 0.097 0.000 1.142 331 I CB 1.410 39.502 38.000 0.153 0.000 1.266 331 I HN 0.268 nan 8.210 nan 0.000 0.461 332 V N 4.933 124.867 119.914 0.034 0.000 2.427 332 V HA 0.645 4.765 4.120 0.000 0.000 0.286 332 V C 0.846 176.947 176.094 0.011 0.000 1.034 332 V CA -0.145 62.166 62.300 0.018 0.000 0.893 332 V CB 1.350 33.173 31.823 0.001 0.000 0.982 332 V HN 1.024 nan 8.190 nan 0.000 0.452 333 G N 3.600 112.407 108.800 0.013 0.000 2.255 333 G HA2 -0.103 3.857 3.960 0.000 0.000 0.239 333 G HA3 -0.103 3.857 3.960 0.000 0.000 0.239 333 G C 0.405 175.308 174.900 0.004 0.000 1.083 333 G CA -0.336 44.767 45.100 0.005 0.000 0.826 333 G HN 1.388 nan 8.290 nan 0.000 0.493 334 G N -0.304 108.507 108.800 0.018 0.000 2.313 334 G HA2 0.422 4.382 3.960 0.000 0.000 0.250 334 G HA3 0.422 4.382 3.960 0.000 0.000 0.250 334 G C 0.626 175.528 174.900 0.003 0.000 1.281 334 G CA -0.094 45.015 45.100 0.015 0.000 0.917 334 G HN 0.494 nan 8.290 nan 0.000 0.501 335 K N 2.449 122.844 120.400 -0.007 0.000 2.576 335 K HA 0.181 4.501 4.320 0.000 0.000 0.209 335 K C 1.319 177.915 176.600 -0.007 0.000 1.049 335 K CA -0.246 56.035 56.287 -0.010 0.000 1.140 335 K CB 0.973 33.460 32.500 -0.022 0.000 0.871 335 K HN 0.530 nan 8.250 nan 0.000 0.479 336 G N 1.179 109.974 108.800 -0.008 0.000 2.572 336 G HA2 0.079 4.039 3.960 0.000 0.000 0.261 336 G HA3 0.079 4.039 3.960 0.000 0.000 0.261 336 G C -0.542 174.352 174.900 -0.010 0.000 1.197 336 G CA -0.596 44.496 45.100 -0.013 0.000 0.870 336 G HN 0.141 nan 8.290 nan 0.000 0.548 337 K N 0.655 121.047 120.400 -0.013 0.000 2.447 337 K HA 0.017 4.337 4.320 0.000 0.000 0.281 337 K C 1.325 177.919 176.600 -0.010 0.000 1.031 337 K CA -0.138 56.143 56.287 -0.010 0.000 1.019 337 K CB 1.361 33.854 32.500 -0.013 0.000 0.918 337 K HN 0.631 nan 8.250 nan 0.000 0.476 338 K N 3.513 123.911 120.400 -0.005 0.000 2.293 338 K HA -0.257 4.063 4.320 0.000 0.000 0.204 338 K C 0.643 177.239 176.600 -0.006 0.000 1.045 338 K CA 1.685 57.970 56.287 -0.002 0.000 0.933 338 K CB 0.216 32.716 32.500 0.001 0.000 0.736 338 K HN 0.561 nan 8.250 nan 0.000 0.463 339 E N 0.539 120.734 120.200 -0.009 0.000 2.016 339 E HA -0.149 4.201 4.350 0.000 0.000 0.190 339 E C 1.745 178.336 176.600 -0.016 0.000 0.985 339 E CA 1.204 57.597 56.400 -0.011 0.000 0.802 339 E CB -0.099 29.594 29.700 -0.012 0.000 0.762 339 E HN 0.356 nan 8.360 nan 0.000 0.448 340 D N 1.045 121.432 120.400 -0.021 0.000 2.158 340 D HA -0.187 4.453 4.640 0.000 0.000 0.197 340 D C 2.064 178.344 176.300 -0.033 0.000 0.995 340 D CA 1.033 55.016 54.000 -0.029 0.000 0.846 340 D CB -0.193 40.586 40.800 -0.036 0.000 0.941 340 D HN 0.207 nan 8.370 nan 0.000 0.456 341 I N 1.187 121.741 120.570 -0.026 0.000 2.133 341 I HA -0.236 3.934 4.170 0.000 0.000 0.238 341 I C 2.253 178.362 176.117 -0.013 0.000 1.074 341 I CA 1.187 62.474 61.300 -0.022 0.000 1.342 341 I CB -0.285 37.710 38.000 -0.008 0.000 1.053 341 I HN -0.086 nan 8.210 nan 0.000 0.404 342 E N 0.879 121.075 120.200 -0.007 0.000 2.331 342 E HA -0.195 4.155 4.350 0.000 0.000 0.199 342 E C 2.155 178.750 176.600 -0.008 0.000 1.008 342 E CA 0.952 57.350 56.400 -0.004 0.000 0.843 342 E CB -0.144 29.555 29.700 -0.003 0.000 0.761 342 E HN 0.525 nan 8.360 nan 0.000 0.507 343 A N 1.539 124.350 122.820 -0.015 0.000 1.873 343 A HA -0.161 4.159 4.320 0.000 0.000 0.215 343 A C 2.023 179.596 177.584 -0.019 0.000 1.186 343 A CA 0.991 53.017 52.037 -0.018 0.000 0.616 343 A CB -0.094 18.892 19.000 -0.023 0.000 0.823 343 A HN 0.018 nan 8.150 nan 0.000 0.442 344 R N 0.085 120.570 120.500 -0.025 0.000 2.066 344 R HA 0.029 4.369 4.340 0.000 0.000 0.232 344 R C 2.004 178.298 176.300 -0.010 0.000 1.131 344 R CA 1.329 57.413 56.100 -0.026 0.000 0.955 344 R CB -1.301 28.971 30.300 -0.045 0.000 0.851 344 R HN 0.636 nan 8.270 nan 0.000 0.432 345 I N 1.815 122.383 120.570 -0.003 0.000 2.145 345 I HA -0.359 3.811 4.170 0.000 0.000 0.244 345 I C 1.842 177.961 176.117 0.004 0.000 1.075 345 I CA 1.534 62.839 61.300 0.008 0.000 1.332 345 I CB -0.437 37.570 38.000 0.012 0.000 1.033 345 I HN 0.190 nan 8.210 nan 0.000 0.410 346 N N 0.940 119.639 118.700 -0.001 0.000 2.173 346 N HA -0.068 4.672 4.740 0.000 0.000 0.184 346 N C 1.964 177.473 175.510 -0.003 0.000 1.025 346 N CA 1.561 54.610 53.050 -0.002 0.000 0.852 346 N CB -0.660 37.825 38.487 -0.003 0.000 0.998 346 N HN 0.405 nan 8.380 nan 0.000 0.427 347 G N 1.295 110.092 108.800 -0.006 0.000 2.479 347 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 347 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 347 G C 1.542 176.440 174.900 -0.004 0.000 1.115 347 G CA 0.125 45.221 45.100 -0.007 0.000 0.757 347 G HN 0.279 nan 8.290 nan 0.000 0.560 348 I N -0.570 119.999 120.570 -0.002 0.000 2.480 348 I HA 0.027 4.197 4.170 0.000 0.000 0.251 348 I C 2.591 178.709 176.117 0.002 0.000 1.124 348 I CA 0.728 62.029 61.300 0.001 0.000 1.444 348 I CB 0.066 38.070 38.000 0.007 0.000 1.098 348 I HN 0.088 nan 8.210 nan 0.000 0.428 349 K N 0.602 121.004 120.400 0.002 0.000 2.103 349 K HA -0.144 4.176 4.320 0.000 0.000 0.204 349 K C 2.019 178.619 176.600 0.001 0.000 1.052 349 K CA 1.115 57.403 56.287 0.002 0.000 0.945 349 K CB -0.031 32.470 32.500 0.002 0.000 0.722 349 K HN 0.268 nan 8.250 nan 0.000 0.443 350 K N 1.193 121.593 120.400 -0.000 0.000 2.026 350 K HA -0.190 4.130 4.320 0.000 0.000 0.208 350 K C 2.109 178.710 176.600 0.001 0.000 1.048 350 K CA 1.392 57.679 56.287 -0.000 0.000 0.929 350 K CB -0.033 32.466 32.500 -0.001 0.000 0.713 350 K HN 0.216 nan 8.250 nan 0.000 0.439 351 E N 0.900 121.100 120.200 0.001 0.000 2.418 351 E HA -0.149 4.201 4.350 0.000 0.000 0.197 351 E C 1.709 178.310 176.600 0.002 0.000 1.026 351 E CA 0.241 56.642 56.400 0.002 0.000 0.862 351 E CB 0.172 29.873 29.700 0.002 0.000 0.799 351 E HN 0.079 nan 8.360 nan 0.000 0.518 352 L N 0.990 122.213 121.223 0.001 0.000 2.240 352 L HA -0.007 4.333 4.340 0.000 0.000 0.211 352 L C 1.524 178.395 176.870 0.001 0.000 1.106 352 L CA 1.532 56.372 54.840 -0.001 0.000 0.793 352 L CB 0.069 42.127 42.059 -0.002 0.000 0.927 352 L HN 0.072 nan 8.230 nan 0.000 0.446 353 E N -1.851 118.350 120.200 0.002 0.000 2.250 353 E HA -0.055 4.295 4.350 0.000 0.000 0.192 353 E C 1.537 178.140 176.600 0.005 0.000 0.986 353 E CA 1.106 57.508 56.400 0.003 0.000 0.849 353 E CB 0.099 29.800 29.700 0.003 0.000 0.797 353 E HN 0.379 nan 8.360 nan 0.000 0.482 354 T N 0.560 115.117 114.554 0.005 0.000 3.088 354 T HA 0.013 4.363 4.350 0.000 0.000 0.259 354 T C 0.757 175.462 174.700 0.009 0.000 1.122 354 T CA 0.393 62.497 62.100 0.007 0.000 1.095 354 T CB 0.156 69.028 68.868 0.006 0.000 0.930 354 T HN 0.032 nan 8.240 nan 0.000 0.508 355 T N 3.079 117.638 114.554 0.009 0.000 2.913 355 T HA 0.147 4.497 4.350 0.000 0.000 0.297 355 T C 0.851 175.560 174.700 0.014 0.000 1.029 355 T CA -0.392 61.715 62.100 0.012 0.000 1.104 355 T CB 0.792 69.665 68.868 0.007 0.000 0.964 355 T HN 0.407 nan 8.240 nan 0.000 0.532 356 D N -0.115 120.298 120.400 0.021 0.000 2.403 356 D HA -0.010 4.630 4.640 0.000 0.000 0.280 356 D C 0.642 176.961 176.300 0.031 0.000 1.091 356 D CA -0.102 53.912 54.000 0.023 0.000 0.884 356 D CB -0.177 40.636 40.800 0.021 0.000 1.427 356 D HN 0.507 nan 8.370 nan 0.000 0.504 357 S N 1.057 116.783 115.700 0.043 0.000 2.430 357 S HA 0.147 4.617 4.470 0.000 0.000 0.282 357 S C 0.942 175.585 174.600 0.071 0.000 1.186 357 S CA -0.491 57.748 58.200 0.065 0.000 1.060 357 S CB 1.585 64.840 63.200 0.090 0.000 0.966 357 S HN 0.071 nan 8.310 nan 0.000 0.501 358 E N 1.631 121.872 120.200 0.069 0.000 2.169 358 E HA -0.280 4.070 4.350 0.000 0.000 0.202 358 E C 1.169 177.815 176.600 0.076 0.000 1.016 358 E CA 1.887 58.324 56.400 0.062 0.000 0.817 358 E CB -0.380 29.359 29.700 0.064 0.000 0.736 358 E HN 0.936 nan 8.360 nan 0.000 0.462 359 Y N 1.120 121.429 120.300 0.014 0.000 2.145 359 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 359 Y C 2.323 178.236 175.900 0.023 0.000 1.145 359 Y CA 1.467 59.577 58.100 0.017 0.000 1.148 359 Y CB -0.585 37.885 38.460 0.016 0.000 0.981 359 Y HN -0.001 nan 8.280 nan 0.000 0.507 360 A N 0.518 123.303 122.820 -0.060 0.000 1.940 360 A HA -0.214 4.106 4.320 0.000 0.000 0.219 360 A C 2.304 179.805 177.584 -0.138 0.000 1.176 360 A CA 1.853 53.817 52.037 -0.121 0.000 0.631 360 A CB -0.637 18.371 19.000 0.014 0.000 0.814 360 A HN 0.564 nan 8.150 nan 0.000 0.446 361 R N -0.335 120.115 120.500 -0.083 0.000 2.070 361 R HA -0.140 4.200 4.340 0.000 0.000 0.232 361 R C 2.167 178.415 176.300 -0.086 0.000 1.138 361 R CA 1.717 57.781 56.100 -0.061 0.000 0.936 361 R CB -0.444 29.841 30.300 -0.025 0.000 0.839 361 R HN 0.676 nan 8.270 nan 0.000 0.429 362 E N 0.796 120.930 120.200 -0.109 0.000 2.171 362 E HA -0.262 4.088 4.350 0.000 0.000 0.197 362 E C 1.974 178.494 176.600 -0.134 0.000 0.997 362 E CA 1.563 57.902 56.400 -0.102 0.000 0.810 362 E CB -0.099 29.544 29.700 -0.095 0.000 0.738 362 E HN 0.399 nan 8.360 nan 0.000 0.467 363 K N 0.843 121.103 120.400 -0.233 0.000 2.103 363 K HA -0.115 4.205 4.320 0.000 0.000 0.204 363 K C 1.930 178.470 176.600 -0.101 0.000 1.052 363 K CA 0.896 57.053 56.287 -0.215 0.000 0.945 363 K CB -0.055 32.207 32.500 -0.397 0.000 0.722 363 K HN -0.008 nan 8.250 nan 0.000 0.443 364 L N 1.703 122.878 121.223 -0.081 0.000 2.217 364 L HA -0.058 4.282 4.340 0.000 0.000 0.211 364 L C 2.553 179.412 176.870 -0.018 0.000 1.107 364 L CA 1.153 55.974 54.840 -0.031 0.000 0.783 364 L CB -0.425 41.620 42.059 -0.024 0.000 0.919 364 L HN 0.205 nan 8.230 nan 0.000 0.442 365 Q N 0.294 120.074 119.800 -0.034 0.000 2.077 365 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 365 Q C 2.088 178.080 176.000 -0.012 0.000 0.989 365 Q CA 2.122 57.913 55.803 -0.021 0.000 0.853 365 Q CB -0.374 28.347 28.738 -0.029 0.000 0.907 365 Q HN 0.762 nan 8.270 nan 0.000 0.418 366 E N 0.181 120.367 120.200 -0.023 0.000 2.072 366 E HA -0.144 4.206 4.350 0.000 0.000 0.191 366 E C 2.054 178.652 176.600 -0.003 0.000 0.985 366 E CA 0.666 57.053 56.400 -0.022 0.000 0.801 366 E CB -0.323 29.355 29.700 -0.036 0.000 0.750 366 E HN 0.210 nan 8.360 nan 0.000 0.452 367 R N 0.227 120.745 120.500 0.030 0.000 2.081 367 R HA -0.097 4.243 4.340 0.000 0.000 0.235 367 R C 2.493 178.859 176.300 0.110 0.000 1.131 367 R CA 1.253 57.421 56.100 0.113 0.000 0.960 367 R CB -0.434 29.939 30.300 0.123 0.000 0.856 367 R HN 0.189 nan 8.270 nan 0.000 0.436 368 L N 0.614 121.871 121.223 0.056 0.000 2.046 368 L HA -0.094 4.246 4.340 0.000 0.000 0.208 368 L C 2.107 179.004 176.870 0.046 0.000 1.077 368 L CA 2.005 56.872 54.840 0.045 0.000 0.747 368 L CB -0.539 41.534 42.059 0.023 0.000 0.896 368 L HN 0.121 nan 8.230 nan 0.000 0.432 369 A N -1.322 121.517 122.820 0.032 0.000 2.067 369 A HA -0.092 4.228 4.320 0.000 0.000 0.217 369 A C 2.243 179.846 177.584 0.032 0.000 1.156 369 A CA 1.148 53.201 52.037 0.026 0.000 0.683 369 A CB -0.338 18.668 19.000 0.009 0.000 0.808 369 A HN 0.488 nan 8.150 nan 0.000 0.455 370 K N -0.237 120.184 120.400 0.036 0.000 2.007 370 K HA 0.063 4.383 4.320 0.000 0.000 0.206 370 K C 1.792 178.471 176.600 0.131 0.000 1.047 370 K CA 1.197 57.503 56.287 0.032 0.000 0.937 370 K CB -0.350 32.102 32.500 -0.080 0.000 0.718 370 K HN 0.408 nan 8.250 nan 0.000 0.438 371 L N 1.275 122.608 121.223 0.184 0.000 1.976 371 L HA -0.102 4.238 4.340 0.000 0.000 0.209 371 L C 1.428 178.355 176.870 0.095 0.000 1.071 371 L CA 0.622 55.553 54.840 0.152 0.000 0.746 371 L CB -0.592 41.535 42.059 0.112 0.000 0.890 371 L HN 0.128 nan 8.230 nan 0.000 0.432 372 A N -0.613 122.252 122.820 0.075 0.000 2.346 372 A HA 0.408 4.728 4.320 0.000 0.000 0.252 372 A C 1.421 179.049 177.584 0.074 0.000 1.089 372 A CA 0.358 52.432 52.037 0.062 0.000 0.797 372 A CB -0.076 18.952 19.000 0.046 0.000 1.047 372 A HN 0.596 nan 8.150 nan 0.000 0.494 373 G N -0.484 108.368 108.800 0.087 0.000 2.412 373 G HA2 0.032 3.992 3.960 0.000 0.000 0.252 373 G HA3 0.032 3.992 3.960 0.000 0.000 0.252 373 G C 1.892 176.888 174.900 0.159 0.000 1.038 373 G CA 1.325 46.503 45.100 0.130 0.000 0.628 373 G HN 2.955 nan 8.290 nan 0.000 0.531 374 G N -1.649 107.217 108.800 0.110 0.000 2.536 374 G HA2 0.006 3.966 3.960 0.000 0.000 0.280 374 G HA3 0.006 3.966 3.960 0.000 0.000 0.280 374 G C 0.188 175.122 174.900 0.057 0.000 1.152 374 G CA 1.223 46.382 45.100 0.099 0.000 0.970 374 G HN 1.732 nan 8.290 nan 0.000 0.549 375 V N 1.340 121.267 119.914 0.022 0.000 2.454 375 V HA 0.655 4.775 4.120 0.000 0.000 0.267 375 V C 0.681 176.673 176.094 -0.171 0.000 0.993 375 V CA 0.013 62.283 62.300 -0.049 0.000 0.836 375 V CB 0.719 32.534 31.823 -0.014 0.000 1.055 375 V HN 1.933 nan 8.190 nan 0.000 0.452 376 A N 4.597 127.225 122.820 -0.321 0.000 2.537 376 A HA 0.503 4.823 4.320 0.000 0.000 0.260 376 A C -0.066 177.297 177.584 -0.368 0.000 1.082 376 A CA 0.363 52.011 52.037 -0.649 0.000 0.765 376 A CB 0.109 18.682 19.000 -0.711 0.000 1.019 376 A HN 0.634 nan 8.150 nan 0.000 0.507 377 V N 4.385 124.107 119.914 -0.320 0.000 2.581 377 V HA 0.382 4.502 4.120 0.000 0.000 0.303 377 V C 0.107 176.114 176.094 -0.146 0.000 1.041 377 V CA -0.348 61.850 62.300 -0.170 0.000 0.907 377 V CB 1.815 33.579 31.823 -0.098 0.000 0.994 377 V HN 0.719 nan 8.190 nan 0.000 0.442 378 I N 5.070 125.582 120.570 -0.096 0.000 2.503 378 I HA 0.365 4.535 4.170 0.000 0.000 0.277 378 I C 0.125 176.229 176.117 -0.022 0.000 1.078 378 I CA -0.625 60.630 61.300 -0.074 0.000 1.184 378 I CB 0.594 38.540 38.000 -0.091 0.000 1.353 378 I HN 0.461 nan 8.210 nan 0.000 0.490 379 R N 4.116 124.608 120.500 -0.014 0.000 2.446 379 R HA 0.166 4.506 4.340 0.000 0.000 0.314 379 R C -0.464 175.861 176.300 0.042 0.000 1.003 379 R CA -0.145 55.964 56.100 0.014 0.000 1.018 379 R CB 0.631 30.937 30.300 0.010 0.000 0.945 379 R HN 0.245 nan 8.270 nan 0.000 0.419 380 V N 3.159 123.121 119.914 0.080 0.000 2.406 380 V HA 0.288 4.408 4.120 0.000 0.000 0.272 380 V C 1.071 177.230 176.094 0.107 0.000 1.043 380 V CA -0.578 61.811 62.300 0.148 0.000 0.915 380 V CB 1.441 33.389 31.823 0.208 0.000 0.988 380 V HN 0.836 nan 8.190 nan 0.000 0.466 381 G N 3.318 112.188 108.800 0.115 0.000 2.356 381 G HA2 0.710 4.670 3.960 0.000 0.000 0.298 381 G HA3 0.710 4.670 3.960 0.000 0.000 0.298 381 G C -0.173 174.771 174.900 0.073 0.000 1.145 381 G CA 0.408 45.553 45.100 0.076 0.000 0.850 381 G HN 1.080 nan 8.290 nan 0.000 0.487 382 A N 0.992 123.837 122.820 0.041 0.000 2.701 382 A HA 0.939 5.259 4.320 0.000 0.000 0.290 382 A C 0.556 178.149 177.584 0.015 0.000 1.267 382 A CA 0.346 52.397 52.037 0.023 0.000 0.709 382 A CB 0.729 19.733 19.000 0.005 0.000 1.352 382 A HN 1.802 nan 8.150 nan 0.000 0.519 383 A N -1.924 120.899 122.820 0.006 0.000 2.167 383 A HA 0.529 4.849 4.320 0.000 0.000 0.184 383 A C 0.558 178.141 177.584 -0.001 0.000 1.675 383 A CA 1.301 53.341 52.037 0.004 0.000 1.215 383 A CB 0.042 19.045 19.000 0.004 0.000 1.427 383 A HN 0.817 nan 8.150 nan 0.000 0.457 384 T N -0.780 113.771 114.554 -0.006 0.000 2.924 384 T HA 0.349 4.699 4.350 0.000 0.000 0.291 384 T C 0.614 175.306 174.700 -0.013 0.000 1.045 384 T CA -0.220 61.874 62.100 -0.010 0.000 1.015 384 T CB 2.258 71.118 68.868 -0.014 0.000 1.103 384 T HN 0.303 nan 8.240 nan 0.000 0.496 385 E N 0.622 120.814 120.200 -0.013 0.000 2.268 385 E HA -0.120 4.230 4.350 0.000 0.000 0.195 385 E C 1.318 177.904 176.600 -0.022 0.000 0.995 385 E CA 1.167 57.558 56.400 -0.015 0.000 0.836 385 E CB 0.135 29.827 29.700 -0.014 0.000 0.763 385 E HN 0.643 nan 8.360 nan 0.000 0.491 386 T N 0.421 114.960 114.554 -0.025 0.000 2.706 386 T HA -0.165 4.185 4.350 0.000 0.000 0.255 386 T C 1.671 176.346 174.700 -0.041 0.000 1.048 386 T CA 1.176 63.256 62.100 -0.033 0.000 1.153 386 T CB -0.380 68.470 68.868 -0.030 0.000 0.865 386 T HN 0.284 nan 8.240 nan 0.000 0.414 387 E N 0.540 120.718 120.200 -0.037 0.000 2.187 387 E HA -0.210 4.140 4.350 0.000 0.000 0.199 387 E C 2.063 178.625 176.600 -0.062 0.000 1.004 387 E CA 0.934 57.306 56.400 -0.046 0.000 0.813 387 E CB -0.171 29.510 29.700 -0.031 0.000 0.736 387 E HN 0.270 nan 8.360 nan 0.000 0.468 388 L N 1.196 122.392 121.223 -0.045 0.000 2.007 388 L HA -0.126 4.214 4.340 0.000 0.000 0.205 388 L C 2.116 178.953 176.870 -0.056 0.000 1.073 388 L CA 1.863 56.677 54.840 -0.043 0.000 0.744 388 L CB -0.321 41.727 42.059 -0.018 0.000 0.898 388 L HN -0.058 nan 8.230 nan 0.000 0.435 389 K N -0.533 119.841 120.400 -0.043 0.000 2.127 389 K HA -0.263 4.057 4.320 0.000 0.000 0.208 389 K C 2.082 178.651 176.600 -0.051 0.000 1.047 389 K CA 1.749 58.012 56.287 -0.039 0.000 0.927 389 K CB -0.299 32.173 32.500 -0.046 0.000 0.716 389 K HN 0.469 nan 8.250 nan 0.000 0.450 390 E N 1.584 121.736 120.200 -0.079 0.000 2.015 390 E HA -0.172 4.178 4.350 0.000 0.000 0.191 390 E C 1.804 178.295 176.600 -0.181 0.000 0.991 390 E CA 1.304 57.646 56.400 -0.096 0.000 0.802 390 E CB 0.149 29.790 29.700 -0.098 0.000 0.759 390 E HN 0.218 nan 8.360 nan 0.000 0.447 391 K N 0.650 120.868 120.400 -0.303 0.000 2.063 391 K HA -0.205 4.115 4.320 0.000 0.000 0.208 391 K C 2.259 178.497 176.600 -0.603 0.000 1.048 391 K CA 1.516 57.374 56.287 -0.715 0.000 0.928 391 K CB -0.204 31.914 32.500 -0.637 0.000 0.713 391 K HN -0.090 nan 8.250 nan 0.000 0.442 392 K N 1.114 121.384 120.400 -0.217 0.000 2.015 392 K HA -0.260 4.060 4.320 0.000 0.000 0.216 392 K C 2.013 178.607 176.600 -0.010 0.000 1.052 392 K CA 2.094 58.354 56.287 -0.045 0.000 0.937 392 K CB -0.689 31.812 32.500 0.002 0.000 0.719 392 K HN 0.217 nan 8.250 nan 0.000 0.446 393 H N -0.061 118.948 119.070 -0.102 0.000 2.267 393 H HA -0.041 4.516 4.556 0.000 0.000 0.297 393 H C 2.231 177.519 175.328 -0.067 0.000 1.080 393 H CA 2.591 58.599 56.048 -0.068 0.000 1.278 393 H CB -0.178 29.542 29.762 -0.070 0.000 1.365 393 H HN 0.284 nan 8.280 nan 0.000 0.489 394 R N -0.427 120.025 120.500 -0.080 0.000 2.115 394 R HA -0.194 4.146 4.340 0.000 0.000 0.239 394 R C 2.391 178.689 176.300 -0.003 0.000 1.133 394 R CA 2.353 58.385 56.100 -0.113 0.000 0.935 394 R CB -0.639 29.547 30.300 -0.190 0.000 0.853 394 R HN 0.423 nan 8.270 nan 0.000 0.433 395 F N 0.236 120.161 119.950 -0.042 0.000 2.134 395 F HA -0.201 4.326 4.527 0.000 0.000 0.299 395 F C 2.640 178.397 175.800 -0.073 0.000 1.097 395 F CA 1.008 58.980 58.000 -0.048 0.000 1.264 395 F CB -0.239 38.742 39.000 -0.031 0.000 1.001 395 F HN 0.329 nan 8.300 nan 0.000 0.479 396 E N 0.730 120.986 120.200 0.092 0.000 2.051 396 E HA -0.227 4.123 4.350 0.000 0.000 0.192 396 E C 1.699 178.259 176.600 -0.066 0.000 0.991 396 E CA 1.592 57.989 56.400 -0.006 0.000 0.799 396 E CB -0.009 29.664 29.700 -0.045 0.000 0.748 396 E HN 0.298 nan 8.360 nan 0.000 0.449 397 D N 0.161 120.473 120.400 -0.147 0.000 2.084 397 D HA -0.162 4.478 4.640 0.000 0.000 0.194 397 D C 1.901 178.165 176.300 -0.060 0.000 0.990 397 D CA 1.342 55.253 54.000 -0.149 0.000 0.826 397 D CB -0.459 40.205 40.800 -0.227 0.000 0.971 397 D HN 0.274 nan 8.370 nan 0.000 0.453 398 A N 1.074 123.885 122.820 -0.014 0.000 1.927 398 A HA -0.218 4.102 4.320 0.000 0.000 0.220 398 A C 2.164 179.745 177.584 -0.005 0.000 1.185 398 A CA 1.446 53.491 52.037 0.014 0.000 0.639 398 A CB -0.798 18.247 19.000 0.075 0.000 0.820 398 A HN 0.255 nan 8.150 nan 0.000 0.451 399 L N 0.686 121.904 121.223 -0.007 0.000 1.961 399 L HA -0.183 4.157 4.340 0.000 0.000 0.210 399 L C 1.994 178.846 176.870 -0.030 0.000 1.072 399 L CA 2.515 57.341 54.840 -0.024 0.000 0.749 399 L CB -1.013 41.030 42.059 -0.026 0.000 0.889 399 L HN 0.419 nan 8.230 nan 0.000 0.432 400 N N 0.340 119.018 118.700 -0.036 0.000 2.094 400 N HA -0.242 4.498 4.740 0.000 0.000 0.191 400 N C 1.765 177.257 175.510 -0.031 0.000 1.023 400 N CA 1.723 54.751 53.050 -0.037 0.000 0.857 400 N CB -0.552 37.908 38.487 -0.046 0.000 1.013 400 N HN 0.576 nan 8.380 nan 0.000 0.426 401 A N 1.236 124.038 122.820 -0.030 0.000 1.841 401 A HA -0.168 4.152 4.320 0.000 0.000 0.216 401 A C 2.470 180.043 177.584 -0.019 0.000 1.199 401 A CA 2.503 54.526 52.037 -0.024 0.000 0.621 401 A CB -1.361 17.626 19.000 -0.021 0.000 0.835 401 A HN 0.349 nan 8.150 nan 0.000 0.445 402 T N 0.155 114.698 114.554 -0.019 0.000 2.699 402 T HA -0.209 4.141 4.350 0.000 0.000 0.268 402 T C 1.990 176.680 174.700 -0.017 0.000 1.036 402 T CA 1.669 63.759 62.100 -0.017 0.000 1.147 402 T CB -0.361 68.495 68.868 -0.020 0.000 0.862 402 T HN 0.493 nan 8.240 nan 0.000 0.446 403 R N 1.143 121.630 120.500 -0.020 0.000 2.081 403 R HA 0.021 4.361 4.340 0.000 0.000 0.235 403 R C 2.889 179.180 176.300 -0.015 0.000 1.131 403 R CA 1.403 57.492 56.100 -0.019 0.000 0.960 403 R CB -0.642 29.644 30.300 -0.024 0.000 0.856 403 R HN 0.430 nan 8.270 nan 0.000 0.436 404 A N 1.534 124.345 122.820 -0.015 0.000 1.898 404 A HA -0.046 4.274 4.320 0.000 0.000 0.216 404 A C 2.448 180.027 177.584 -0.009 0.000 1.181 404 A CA 1.486 53.516 52.037 -0.012 0.000 0.620 404 A CB -0.578 18.415 19.000 -0.013 0.000 0.819 404 A HN 0.375 nan 8.150 nan 0.000 0.442 405 A N -0.458 122.356 122.820 -0.010 0.000 1.948 405 A HA -0.089 4.231 4.320 0.000 0.000 0.220 405 A C 2.180 179.760 177.584 -0.006 0.000 1.177 405 A CA 2.022 54.054 52.037 -0.008 0.000 0.636 405 A CB -0.888 18.106 19.000 -0.009 0.000 0.815 405 A HN 0.442 nan 8.150 nan 0.000 0.449 406 V N -0.126 119.784 119.914 -0.006 0.000 2.548 406 V HA -0.211 3.909 4.120 0.000 0.000 0.249 406 V C 2.310 178.403 176.094 -0.002 0.000 1.055 406 V CA 1.976 64.273 62.300 -0.004 0.000 1.065 406 V CB -0.768 31.052 31.823 -0.005 0.000 0.681 406 V HN 0.640 nan 8.190 nan 0.000 0.462 407 E N 0.354 120.552 120.200 -0.003 0.000 2.051 407 E HA -0.183 4.167 4.350 0.000 0.000 0.192 407 E C 1.214 177.815 176.600 0.002 0.000 0.991 407 E CA 1.306 57.706 56.400 -0.000 0.000 0.799 407 E CB -0.008 29.692 29.700 -0.001 0.000 0.748 407 E HN 0.640 nan 8.360 nan 0.000 0.449 408 E N -0.250 119.950 120.200 0.001 0.000 2.995 408 E HA 0.243 4.593 4.350 0.000 0.000 0.203 408 E C -0.081 176.520 176.600 0.002 0.000 0.980 408 E CA -0.085 56.316 56.400 0.002 0.000 1.172 408 E CB 1.252 30.953 29.700 0.002 0.000 1.088 408 E HN 0.261 nan 8.360 nan 0.000 0.463 409 G N 1.994 110.795 108.800 0.001 0.000 2.801 409 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 409 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 409 G C -0.046 174.854 174.900 -0.000 0.000 1.385 409 G CA 0.007 45.108 45.100 0.001 0.000 0.894 409 G HN 0.340 nan 8.290 nan 0.000 0.562 410 I N -2.453 118.117 120.570 0.000 0.000 2.740 410 I HA 0.895 5.065 4.170 0.000 0.000 0.303 410 I C 0.352 176.470 176.117 0.001 0.000 1.044 410 I CA -1.311 59.988 61.300 -0.001 0.000 1.064 410 I CB 2.134 40.132 38.000 -0.003 0.000 1.249 410 I HN 1.137 nan 8.210 nan 0.000 0.433 411 V N 0.383 120.297 119.914 -0.000 0.000 3.102 411 V HA 0.708 4.828 4.120 0.000 0.000 0.312 411 V C -2.852 173.241 176.094 -0.001 0.000 1.135 411 V CA -2.679 59.623 62.300 0.003 0.000 1.022 411 V CB 1.282 33.108 31.823 0.004 0.000 1.056 411 V HN 0.629 nan 8.190 nan 0.000 0.436 412 P HA 0.258 nan 4.420 nan 0.000 0.264 412 P C 0.387 177.679 177.300 -0.014 0.000 1.193 412 P CA 0.945 64.042 63.100 -0.005 0.000 0.763 412 P CB 0.458 32.162 31.700 0.006 0.000 0.810 413 G N 1.952 110.735 108.800 -0.028 0.000 2.509 413 G HA2 0.421 4.381 3.960 0.000 0.000 0.269 413 G HA3 0.421 4.381 3.960 0.000 0.000 0.269 413 G C 0.648 175.520 174.900 -0.046 0.000 1.416 413 G CA -0.342 44.737 45.100 -0.035 0.000 1.052 413 G HN 0.780 nan 8.290 nan 0.000 0.542 414 G N -1.989 106.779 108.800 -0.053 0.000 2.283 414 G HA2 0.202 4.162 3.960 0.000 0.000 0.280 414 G HA3 0.202 4.162 3.960 0.000 0.000 0.280 414 G C 1.564 176.444 174.900 -0.035 0.000 1.029 414 G CA 1.211 46.275 45.100 -0.061 0.000 0.840 414 G HN 2.459 nan 8.290 nan 0.000 0.505 415 G N -2.532 106.255 108.800 -0.021 0.000 2.302 415 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 415 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 415 G C 1.616 176.516 174.900 0.001 0.000 0.995 415 G CA 1.408 46.503 45.100 -0.007 0.000 0.622 415 G HN 1.515 nan 8.290 nan 0.000 0.538 416 V N 0.903 120.815 119.914 -0.003 0.000 2.317 416 V HA -0.282 3.838 4.120 0.000 0.000 0.251 416 V C 2.969 179.076 176.094 0.021 0.000 1.065 416 V CA 3.256 65.563 62.300 0.012 0.000 1.049 416 V CB -1.152 30.672 31.823 0.002 0.000 0.651 416 V HN 0.588 nan 8.190 nan 0.000 0.450 417 T N 0.074 114.636 114.554 0.013 0.000 2.708 417 T HA -0.146 4.204 4.350 0.000 0.000 0.266 417 T C 1.876 176.587 174.700 0.017 0.000 1.037 417 T CA 1.579 63.689 62.100 0.016 0.000 1.146 417 T CB -0.328 68.546 68.868 0.010 0.000 0.865 417 T HN 0.321 nan 8.240 nan 0.000 0.435 418 L N 0.392 121.623 121.223 0.013 0.000 2.127 418 L HA -0.070 4.270 4.340 0.000 0.000 0.211 418 L C 2.405 179.286 176.870 0.019 0.000 1.089 418 L CA 0.973 55.822 54.840 0.014 0.000 0.757 418 L CB -0.518 41.547 42.059 0.010 0.000 0.899 418 L HN 0.291 nan 8.230 nan 0.000 0.434 419 L N -0.931 120.307 121.223 0.024 0.000 2.027 419 L HA -0.160 4.180 4.340 0.000 0.000 0.206 419 L C 2.658 179.550 176.870 0.035 0.000 1.074 419 L CA 0.846 55.705 54.840 0.032 0.000 0.745 419 L CB -0.542 41.542 42.059 0.043 0.000 0.898 419 L HN 0.227 nan 8.230 nan 0.000 0.433 420 R N 0.380 120.903 120.500 0.038 0.000 2.293 420 R HA -0.075 4.265 4.340 0.000 0.000 0.219 420 R C 1.996 178.314 176.300 0.029 0.000 1.091 420 R CA 1.082 57.206 56.100 0.039 0.000 1.004 420 R CB -0.884 29.440 30.300 0.041 0.000 0.865 420 R HN 0.352 nan 8.270 nan 0.000 0.469 421 A N 0.732 123.566 122.820 0.024 0.000 2.067 421 A HA 0.025 4.345 4.320 0.000 0.000 0.217 421 A C 2.171 179.766 177.584 0.018 0.000 1.156 421 A CA 0.307 52.355 52.037 0.019 0.000 0.683 421 A CB -0.251 18.759 19.000 0.016 0.000 0.808 421 A HN 0.153 nan 8.150 nan 0.000 0.455 422 I N 0.715 121.297 120.570 0.020 0.000 2.118 422 I HA -0.334 3.836 4.170 0.000 0.000 0.241 422 I C 2.742 178.869 176.117 0.017 0.000 1.070 422 I CA 1.715 63.026 61.300 0.019 0.000 1.327 422 I CB -0.556 37.457 38.000 0.022 0.000 1.034 422 I HN 0.350 nan 8.210 nan 0.000 0.405 423 S N 1.453 117.165 115.700 0.020 0.000 2.368 423 S HA -0.308 4.162 4.470 0.000 0.000 0.226 423 S C 2.279 176.887 174.600 0.014 0.000 1.044 423 S CA 1.483 59.693 58.200 0.017 0.000 1.062 423 S CB -0.886 62.325 63.200 0.019 0.000 0.931 423 S HN 0.570 nan 8.310 nan 0.000 0.440 424 A N 1.449 124.278 122.820 0.014 0.000 1.908 424 A HA -0.050 4.270 4.320 0.000 0.000 0.218 424 A C 2.424 180.014 177.584 0.011 0.000 1.181 424 A CA 1.862 53.907 52.037 0.012 0.000 0.627 424 A CB -1.059 17.948 19.000 0.012 0.000 0.818 424 A HN 0.416 nan 8.150 nan 0.000 0.445 425 V N 0.094 120.015 119.914 0.011 0.000 2.427 425 V HA -0.198 3.922 4.120 0.000 0.000 0.248 425 V C 2.424 178.523 176.094 0.009 0.000 1.051 425 V CA 1.837 64.143 62.300 0.010 0.000 1.048 425 V CB -0.860 30.970 31.823 0.011 0.000 0.666 425 V HN 0.504 nan 8.190 nan 0.000 0.456 426 E N 0.292 120.498 120.200 0.010 0.000 2.049 426 E HA -0.239 4.111 4.350 0.000 0.000 0.198 426 E C 2.299 178.904 176.600 0.008 0.000 1.007 426 E CA 1.436 57.842 56.400 0.009 0.000 0.809 426 E CB -0.340 29.366 29.700 0.010 0.000 0.749 426 E HN 0.596 nan 8.360 nan 0.000 0.450 427 E N 0.706 120.911 120.200 0.008 0.000 2.097 427 E HA -0.206 4.144 4.350 0.000 0.000 0.196 427 E C 2.251 178.854 176.600 0.007 0.000 1.000 427 E CA 0.684 57.088 56.400 0.007 0.000 0.804 427 E CB -0.408 29.297 29.700 0.008 0.000 0.740 427 E HN 0.158 nan 8.360 nan 0.000 0.454 428 L N 0.966 122.194 121.223 0.007 0.000 2.027 428 L HA -0.108 4.232 4.340 0.000 0.000 0.206 428 L C 2.266 179.140 176.870 0.006 0.000 1.074 428 L CA 1.383 56.227 54.840 0.006 0.000 0.745 428 L CB -0.536 41.527 42.059 0.007 0.000 0.898 428 L HN 0.035 nan 8.230 nan 0.000 0.433 429 I N -0.181 120.393 120.570 0.006 0.000 2.194 429 I HA -0.371 3.799 4.170 0.000 0.000 0.246 429 I C 2.338 178.459 176.117 0.005 0.000 1.093 429 I CA 1.682 62.985 61.300 0.006 0.000 1.355 429 I CB -0.559 37.445 38.000 0.006 0.000 1.046 429 I HN 0.286 nan 8.210 nan 0.000 0.413 430 K N 0.925 121.328 120.400 0.005 0.000 2.360 430 K HA -0.173 4.147 4.320 0.000 0.000 0.201 430 K C 1.519 178.121 176.600 0.004 0.000 1.046 430 K CA 1.160 57.449 56.287 0.005 0.000 0.940 430 K CB -0.107 32.396 32.500 0.005 0.000 0.748 430 K HN 0.417 nan 8.250 nan 0.000 0.465 431 K N -0.001 120.402 120.400 0.004 0.000 2.358 431 K HA 0.202 4.522 4.320 0.000 0.000 0.200 431 K C 0.131 176.733 176.600 0.004 0.000 1.030 431 K CA -0.043 56.246 56.287 0.004 0.000 1.097 431 K CB 0.538 33.040 32.500 0.004 0.000 0.862 431 K HN -0.013 nan 8.250 nan 0.000 0.534 432 L N 0.712 121.937 121.223 0.004 0.000 2.322 432 L HA 0.447 4.787 4.340 0.000 0.000 0.269 432 L C -0.388 176.484 176.870 0.004 0.000 1.012 432 L CA -0.745 54.097 54.840 0.004 0.000 0.815 432 L CB 1.830 43.891 42.059 0.004 0.000 1.295 432 L HN 0.044 nan 8.230 nan 0.000 0.438 433 E N -0.023 120.179 120.200 0.004 0.000 2.430 433 E HA 0.563 4.913 4.350 0.000 0.000 0.279 433 E C -0.394 176.208 176.600 0.004 0.000 1.003 433 E CA 0.030 56.432 56.400 0.004 0.000 0.801 433 E CB 2.235 31.937 29.700 0.003 0.000 1.313 433 E HN 0.744 nan 8.360 nan 0.000 0.459 434 G N 2.255 111.057 108.800 0.004 0.000 2.593 434 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 434 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 434 G C 0.305 175.207 174.900 0.004 0.000 1.312 434 G CA 0.199 45.301 45.100 0.004 0.000 0.896 434 G HN 0.679 nan 8.290 nan 0.000 0.574 435 D N 0.125 120.527 120.400 0.004 0.000 2.218 435 D HA -0.050 4.590 4.640 0.000 0.000 0.204 435 D C 2.052 178.355 176.300 0.005 0.000 0.976 435 D CA 1.442 55.445 54.000 0.005 0.000 0.853 435 D CB -0.093 40.710 40.800 0.005 0.000 0.939 435 D HN 0.635 nan 8.370 nan 0.000 0.481 436 E N 0.670 120.873 120.200 0.005 0.000 2.077 436 E HA -0.163 4.187 4.350 0.000 0.000 0.193 436 E C 2.020 178.623 176.600 0.005 0.000 0.989 436 E CA 1.100 57.503 56.400 0.005 0.000 0.800 436 E CB 0.054 29.756 29.700 0.004 0.000 0.746 436 E HN 0.172 nan 8.360 nan 0.000 0.452 437 A N 0.014 122.836 122.820 0.005 0.000 1.933 437 A HA -0.158 4.162 4.320 0.000 0.000 0.218 437 A C 2.340 179.927 177.584 0.005 0.000 1.175 437 A CA 1.871 53.911 52.037 0.005 0.000 0.628 437 A CB -0.841 18.162 19.000 0.005 0.000 0.814 437 A HN 0.312 nan 8.150 nan 0.000 0.444 438 T N -0.082 114.476 114.554 0.005 0.000 2.684 438 T HA -0.084 4.266 4.350 0.000 0.000 0.267 438 T C 2.011 176.714 174.700 0.006 0.000 1.036 438 T CA 1.589 63.693 62.100 0.006 0.000 1.148 438 T CB -0.763 68.109 68.868 0.006 0.000 0.863 438 T HN 0.594 nan 8.240 nan 0.000 0.436 439 G N 1.316 110.120 108.800 0.006 0.000 2.476 439 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 439 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 439 G C 1.866 176.769 174.900 0.006 0.000 1.164 439 G CA 1.107 46.210 45.100 0.006 0.000 0.768 439 G HN 0.599 nan 8.290 nan 0.000 0.560 440 A N 0.808 123.632 122.820 0.006 0.000 1.917 440 A HA -0.097 4.223 4.320 0.000 0.000 0.219 440 A C 2.321 179.909 177.584 0.007 0.000 1.182 440 A CA 2.153 54.193 52.037 0.006 0.000 0.633 440 A CB -0.407 18.596 19.000 0.006 0.000 0.819 440 A HN 0.426 nan 8.150 nan 0.000 0.448 441 K N -0.521 119.883 120.400 0.007 0.000 2.097 441 K HA -0.051 4.269 4.320 0.000 0.000 0.206 441 K C 1.816 178.421 176.600 0.007 0.000 1.049 441 K CA 1.418 57.709 56.287 0.007 0.000 0.933 441 K CB -0.375 32.130 32.500 0.007 0.000 0.717 441 K HN 0.558 nan 8.250 nan 0.000 0.442 442 I N 0.720 121.294 120.570 0.007 0.000 2.127 442 I HA -0.296 3.874 4.170 0.000 0.000 0.241 442 I C 2.267 178.388 176.117 0.007 0.000 1.075 442 I CA 1.200 62.504 61.300 0.007 0.000 1.334 442 I CB -0.394 37.610 38.000 0.007 0.000 1.040 442 I HN -0.059 nan 8.210 nan 0.000 0.405 443 V N 0.944 120.863 119.914 0.007 0.000 2.332 443 V HA -0.312 3.808 4.120 0.000 0.000 0.248 443 V C 2.658 178.757 176.094 0.009 0.000 1.055 443 V CA 2.106 64.410 62.300 0.008 0.000 1.038 443 V CB -0.840 30.987 31.823 0.007 0.000 0.651 443 V HN 0.444 nan 8.190 nan 0.000 0.450 444 R N 0.152 120.657 120.500 0.009 0.000 2.105 444 R HA -0.253 4.087 4.340 0.000 0.000 0.239 444 R C 2.435 178.741 176.300 0.011 0.000 1.135 444 R CA 2.059 58.165 56.100 0.011 0.000 0.967 444 R CB -0.230 30.076 30.300 0.011 0.000 0.861 444 R HN 0.384 nan 8.270 nan 0.000 0.442 445 R N 0.747 121.253 120.500 0.010 0.000 2.066 445 R HA 0.032 4.372 4.340 0.000 0.000 0.232 445 R C 1.989 178.295 176.300 0.010 0.000 1.131 445 R CA 1.940 58.046 56.100 0.010 0.000 0.955 445 R CB -0.970 29.335 30.300 0.009 0.000 0.851 445 R HN 0.294 nan 8.270 nan 0.000 0.432 446 A N 1.154 123.979 122.820 0.009 0.000 1.892 446 A HA -0.153 4.167 4.320 0.000 0.000 0.218 446 A C 2.308 179.898 177.584 0.009 0.000 1.188 446 A CA 1.857 53.899 52.037 0.009 0.000 0.631 446 A CB -0.936 18.069 19.000 0.008 0.000 0.822 446 A HN 0.393 nan 8.150 nan 0.000 0.447 447 L N -0.662 120.567 121.223 0.010 0.000 2.283 447 L HA -0.282 4.058 4.340 0.000 0.000 0.217 447 L C 2.407 179.284 176.870 0.013 0.000 1.104 447 L CA 1.752 56.599 54.840 0.012 0.000 0.772 447 L CB -0.623 41.444 42.059 0.013 0.000 0.899 447 L HN 0.530 nan 8.230 nan 0.000 0.439 448 E N -0.800 119.408 120.200 0.013 0.000 2.230 448 E HA -0.138 4.212 4.350 0.000 0.000 0.192 448 E C 2.014 178.621 176.600 0.012 0.000 0.987 448 E CA 0.199 56.608 56.400 0.014 0.000 0.841 448 E CB 0.107 29.816 29.700 0.015 0.000 0.783 448 E HN 0.392 nan 8.360 nan 0.000 0.481 449 E N 0.546 120.752 120.200 0.010 0.000 2.033 449 E HA -0.167 4.183 4.350 0.000 0.000 0.199 449 E C -0.666 175.939 176.600 0.008 0.000 1.011 449 E CA 1.385 57.790 56.400 0.009 0.000 0.815 449 E CB -1.653 28.052 29.700 0.008 0.000 0.755 449 E HN 0.240 nan 8.360 nan 0.000 0.451 450 P HA -0.199 nan 4.420 nan 0.000 0.213 450 P C 1.413 178.716 177.300 0.004 0.000 1.176 450 P CA 2.508 65.610 63.100 0.004 0.000 0.919 450 P CB -0.266 31.436 31.700 0.003 0.000 0.791 451 A N -0.453 122.371 122.820 0.005 0.000 1.884 451 A HA -0.311 4.009 4.320 0.000 0.000 0.219 451 A C 2.411 179.999 177.584 0.007 0.000 1.197 451 A CA 2.330 54.370 52.037 0.006 0.000 0.637 451 A CB -1.435 17.572 19.000 0.011 0.000 0.827 451 A HN 0.019 nan 8.150 nan 0.000 0.450 452 R N -1.258 119.246 120.500 0.007 0.000 2.080 452 R HA -0.238 4.102 4.340 0.000 0.000 0.236 452 R C 2.532 178.840 176.300 0.013 0.000 1.137 452 R CA 2.070 58.173 56.100 0.006 0.000 0.943 452 R CB -0.324 29.981 30.300 0.008 0.000 0.846 452 R HN 0.598 nan 8.270 nan 0.000 0.431 453 Q N 0.713 120.521 119.800 0.014 0.000 2.096 453 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 453 Q C 1.870 177.883 176.000 0.021 0.000 0.982 453 Q CA 1.827 57.640 55.803 0.017 0.000 0.850 453 Q CB -0.226 28.520 28.738 0.012 0.000 0.901 453 Q HN 0.458 nan 8.270 nan 0.000 0.422 454 I N -0.142 120.437 120.570 0.015 0.000 2.099 454 I HA -0.327 3.843 4.170 0.000 0.000 0.239 454 I C 2.249 178.385 176.117 0.032 0.000 1.066 454 I CA 1.161 62.468 61.300 0.012 0.000 1.324 454 I CB -0.701 37.296 38.000 -0.004 0.000 1.037 454 I HN 0.314 nan 8.210 nan 0.000 0.401 455 A N 0.232 123.079 122.820 0.045 0.000 1.917 455 A HA -0.310 4.010 4.320 0.000 0.000 0.219 455 A C 2.181 179.841 177.584 0.127 0.000 1.182 455 A CA 2.313 54.392 52.037 0.070 0.000 0.633 455 A CB -0.713 18.271 19.000 -0.026 0.000 0.819 455 A HN 0.450 nan 8.150 nan 0.000 0.448 456 E N 0.362 120.613 120.200 0.086 0.000 2.038 456 E HA -0.189 4.161 4.350 0.000 0.000 0.195 456 E C 1.914 178.574 176.600 0.100 0.000 1.000 456 E CA 1.684 58.138 56.400 0.090 0.000 0.803 456 E CB -0.200 29.530 29.700 0.050 0.000 0.750 456 E HN 0.604 nan 8.360 nan 0.000 0.448 457 N N 0.036 118.780 118.700 0.073 0.000 2.205 457 N HA -0.176 4.564 4.740 0.000 0.000 0.186 457 N C 1.433 177.000 175.510 0.095 0.000 1.015 457 N CA 1.334 54.422 53.050 0.063 0.000 0.862 457 N CB -0.389 38.121 38.487 0.038 0.000 0.986 457 N HN 0.246 nan 8.380 nan 0.000 0.429 458 A N 0.084 122.985 122.820 0.135 0.000 2.209 458 A HA 0.295 4.615 4.320 0.000 0.000 0.212 458 A C 1.312 179.126 177.584 0.382 0.000 1.158 458 A CA 0.970 53.132 52.037 0.208 0.000 0.742 458 A CB -0.403 18.668 19.000 0.119 0.000 0.790 458 A HN 0.357 nan 8.150 nan 0.000 0.472 459 G N -2.220 106.763 108.800 0.305 0.000 2.255 459 G HA2 -0.185 3.775 3.960 0.000 0.000 0.239 459 G HA3 -0.185 3.775 3.960 0.000 0.000 0.239 459 G C -0.398 174.562 174.900 0.100 0.000 1.083 459 G CA 0.173 45.376 45.100 0.171 0.000 0.826 459 G HN 0.424 nan 8.290 nan 0.000 0.493 460 Y N -0.894 119.426 120.300 0.033 0.000 2.634 460 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 460 Y C 0.550 176.433 175.900 -0.028 0.000 1.058 460 Y CA -1.609 56.493 58.100 0.004 0.000 1.081 460 Y CB 1.070 39.523 38.460 -0.012 0.000 1.295 460 Y HN 0.151 nan 8.280 nan 0.000 0.487 461 E N 1.007 121.269 120.200 0.103 0.000 1.944 461 E HA 0.148 4.498 4.350 0.000 0.000 0.272 461 E C 0.782 177.392 176.600 0.016 0.000 1.195 461 E CA 0.123 56.547 56.400 0.040 0.000 0.926 461 E CB 0.675 30.386 29.700 0.018 0.000 1.051 461 E HN 0.951 nan 8.360 nan 0.000 0.404 462 G N 3.126 111.938 108.800 0.021 0.000 2.721 462 G HA2 -0.432 3.528 3.960 0.000 0.000 0.218 462 G HA3 -0.432 3.528 3.960 0.000 0.000 0.218 462 G C 1.644 176.537 174.900 -0.012 0.000 1.265 462 G CA 1.341 46.440 45.100 -0.001 0.000 0.796 462 G HN 0.589 nan 8.290 nan 0.000 0.620 463 S N 0.198 115.899 115.700 0.001 0.000 2.392 463 S HA -0.202 4.268 4.470 0.000 0.000 0.232 463 S C 2.272 176.874 174.600 0.004 0.000 1.041 463 S CA 1.929 60.131 58.200 0.005 0.000 1.026 463 S CB -0.787 62.417 63.200 0.007 0.000 0.845 463 S HN 0.193 nan 8.310 nan 0.000 0.465 464 V N 2.263 122.177 119.914 0.000 0.000 2.237 464 V HA -0.132 3.988 4.120 0.000 0.000 0.245 464 V C 2.502 178.603 176.094 0.011 0.000 1.046 464 V CA 2.014 64.317 62.300 0.005 0.000 1.007 464 V CB -0.753 31.073 31.823 0.006 0.000 0.638 464 V HN 0.485 nan 8.190 nan 0.000 0.445 465 I N -0.092 120.456 120.570 -0.036 0.000 2.208 465 I HA -0.219 3.951 4.170 0.000 0.000 0.245 465 I C 2.335 178.476 176.117 0.040 0.000 1.097 465 I CA 1.284 62.549 61.300 -0.057 0.000 1.363 465 I CB -0.402 37.322 38.000 -0.459 0.000 1.051 465 I HN 0.155 nan 8.210 nan 0.000 0.413 466 V N 0.254 120.173 119.914 0.007 0.000 2.568 466 V HA -0.298 3.822 4.120 0.000 0.000 0.253 466 V C 2.356 178.489 176.094 0.066 0.000 1.072 466 V CA 1.715 64.038 62.300 0.038 0.000 1.084 466 V CB -0.684 31.151 31.823 0.021 0.000 0.676 466 V HN 0.430 nan 8.190 nan 0.000 0.469 467 Q N 0.285 120.119 119.800 0.056 0.000 2.033 467 Q HA -0.129 4.211 4.340 0.000 0.000 0.196 467 Q C 2.291 178.334 176.000 0.072 0.000 0.970 467 Q CA 1.612 57.445 55.803 0.051 0.000 0.828 467 Q CB -0.377 28.378 28.738 0.028 0.000 0.895 467 Q HN 0.691 nan 8.270 nan 0.000 0.440 468 Q N -0.392 119.456 119.800 0.081 0.000 2.297 468 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 468 Q C 1.953 178.074 176.000 0.201 0.000 0.981 468 Q CA 1.126 56.959 55.803 0.050 0.000 0.876 468 Q CB -0.052 28.626 28.738 -0.099 0.000 0.921 468 Q HN 0.437 nan 8.270 nan 0.000 0.446 469 I N 0.176 120.926 120.570 0.301 0.000 2.235 469 I HA -0.227 3.943 4.170 0.000 0.000 0.241 469 I C 1.951 178.223 176.117 0.257 0.000 1.085 469 I CA 0.855 62.374 61.300 0.364 0.000 1.378 469 I CB -0.102 38.045 38.000 0.245 0.000 1.076 469 I HN 0.164 nan 8.210 nan 0.000 0.415 470 L N 0.706 122.021 121.223 0.153 0.000 2.450 470 L HA -0.145 4.195 4.340 0.000 0.000 0.224 470 L C 2.666 179.583 176.870 0.078 0.000 1.149 470 L CA 0.672 55.573 54.840 0.102 0.000 0.816 470 L CB -0.610 41.490 42.059 0.068 0.000 0.932 470 L HN 0.239 nan 8.230 nan 0.000 0.449 471 A N -0.260 122.608 122.820 0.078 0.000 1.855 471 A HA -0.160 4.160 4.320 0.000 0.000 0.215 471 A C 1.268 178.851 177.584 -0.001 0.000 1.191 471 A CA 0.608 52.660 52.037 0.026 0.000 0.613 471 A CB -0.279 18.722 19.000 0.003 0.000 0.829 471 A HN 0.292 nan 8.150 nan 0.000 0.442 472 E N 0.280 120.481 120.200 0.002 0.000 2.328 472 E HA 0.238 4.588 4.350 0.000 0.000 0.265 472 E C 0.411 177.004 176.600 -0.012 0.000 1.057 472 E CA 0.659 56.998 56.400 -0.102 0.000 0.916 472 E CB 0.508 30.008 29.700 -0.333 0.000 0.993 472 E HN 0.283 nan 8.360 nan 0.000 0.446 473 T N 4.050 118.585 114.554 -0.033 0.000 2.990 473 T HA 0.086 4.436 4.350 0.000 0.000 0.249 473 T C 1.213 175.909 174.700 -0.007 0.000 1.039 473 T CA -0.094 62.005 62.100 -0.003 0.000 1.036 473 T CB 0.159 69.023 68.868 -0.006 0.000 0.994 473 T HN 0.291 nan 8.240 nan 0.000 0.489 474 K N 1.829 122.207 120.400 -0.036 0.000 1.969 474 K HA -0.061 4.259 4.320 0.000 0.000 0.223 474 K C 0.954 177.554 176.600 -0.000 0.000 1.048 474 K CA 1.186 57.456 56.287 -0.028 0.000 0.983 474 K CB -0.161 32.305 32.500 -0.057 0.000 0.738 474 K HN 0.106 nan 8.250 nan 0.000 0.446 475 N N 0.969 119.673 118.700 0.008 0.000 2.462 475 N HA 0.072 4.812 4.740 0.000 0.000 0.242 475 N C -2.071 173.502 175.510 0.106 0.000 1.010 475 N CA -1.998 51.086 53.050 0.056 0.000 0.939 475 N CB 1.349 39.879 38.487 0.072 0.000 1.127 475 N HN -0.044 nan 8.380 nan 0.000 0.509 476 P HA -0.135 nan 4.420 nan 0.000 0.223 476 P C 0.323 177.690 177.300 0.111 0.000 1.144 476 P CA 0.985 64.141 63.100 0.094 0.000 0.783 476 P CB 0.342 32.078 31.700 0.060 0.000 0.771 477 R N -1.854 118.713 120.500 0.111 0.000 2.313 477 R HA 0.014 4.354 4.340 0.000 0.000 0.199 477 R C 0.700 177.082 176.300 0.137 0.000 0.958 477 R CA -0.243 55.914 56.100 0.096 0.000 1.047 477 R CB -0.620 29.723 30.300 0.072 0.000 0.955 477 R HN 0.216 nan 8.270 nan 0.000 0.481 478 Y N 1.083 121.420 120.300 0.062 0.000 2.526 478 Y HA 0.274 4.824 4.550 0.000 0.000 0.330 478 Y C 0.554 176.529 175.900 0.126 0.000 1.156 478 Y CA 0.381 58.541 58.100 0.100 0.000 1.419 478 Y CB 0.635 39.158 38.460 0.105 0.000 1.250 478 Y HN 0.065 nan 8.280 nan 0.000 0.540 479 G N 4.736 113.304 108.800 -0.387 0.000 2.650 479 G HA2 0.348 4.308 3.960 0.000 0.000 0.295 479 G HA3 0.348 4.308 3.960 0.000 0.000 0.295 479 G C -2.283 172.383 174.900 -0.391 0.000 1.397 479 G CA -1.022 43.916 45.100 -0.270 0.000 0.781 479 G HN 0.600 nan 8.290 nan 0.000 0.486 480 F N 1.203 120.816 119.950 -0.562 0.000 2.427 480 F HA 0.564 5.091 4.527 0.000 0.000 0.346 480 F C 0.026 175.512 175.800 -0.523 0.000 1.120 480 F CA -1.027 56.459 58.000 -0.856 0.000 1.033 480 F CB 1.739 40.132 39.000 -1.011 0.000 1.126 480 F HN 0.368 nan 8.300 nan 0.000 0.462 481 N N 5.156 123.201 118.700 -1.091 0.000 2.767 481 N HA 0.247 4.987 4.740 0.000 0.000 0.238 481 N C 0.665 175.460 175.510 -1.193 0.000 1.083 481 N CA 0.257 52.809 53.050 -0.830 0.000 0.964 481 N CB 1.161 39.343 38.487 -0.509 0.000 1.252 481 N HN 0.741 nan 8.380 nan 0.000 0.512 482 A N 3.083 125.272 122.820 -1.051 0.000 2.093 482 A HA -0.148 4.172 4.320 0.000 0.000 0.222 482 A C 2.085 179.361 177.584 -0.513 0.000 1.162 482 A CA 1.872 53.411 52.037 -0.831 0.000 0.655 482 A CB -0.721 18.080 19.000 -0.332 0.000 0.805 482 A HN 0.713 nan 8.150 nan 0.000 0.461 483 A N -0.479 122.102 122.820 -0.399 0.000 1.841 483 A HA -0.048 4.272 4.320 0.000 0.000 0.214 483 A C 2.390 179.861 177.584 -0.189 0.000 1.195 483 A CA 2.316 54.218 52.037 -0.225 0.000 0.611 483 A CB -1.138 17.755 19.000 -0.178 0.000 0.835 483 A HN 0.836 nan 8.150 nan 0.000 0.443 484 T N -4.203 110.205 114.554 -0.243 0.000 3.065 484 T HA 0.395 4.745 4.350 0.000 0.000 0.252 484 T C 1.240 175.859 174.700 -0.135 0.000 1.099 484 T CA 1.077 63.088 62.100 -0.148 0.000 1.063 484 T CB -0.069 68.723 68.868 -0.127 0.000 0.948 484 T HN 1.830 nan 8.240 nan 0.000 0.506 485 G N 1.198 109.788 108.800 -0.351 0.000 2.256 485 G HA2 -0.174 3.786 3.960 0.000 0.000 0.272 485 G HA3 -0.174 3.786 3.960 0.000 0.000 0.272 485 G C -0.429 174.459 174.900 -0.021 0.000 1.076 485 G CA 0.092 45.064 45.100 -0.214 0.000 0.882 485 G HN 0.691 nan 8.290 nan 0.000 0.497 486 E N -1.481 118.533 120.200 -0.309 0.000 2.408 486 E HA 0.605 4.955 4.350 0.000 0.000 0.275 486 E C -0.895 175.626 176.600 -0.132 0.000 0.935 486 E CA -1.061 55.345 56.400 0.009 0.000 0.775 486 E CB 1.350 31.071 29.700 0.034 0.000 1.277 486 E HN 0.046 nan 8.360 nan 0.000 0.455 487 F N 1.367 121.356 119.950 0.064 0.000 2.394 487 F HA 0.410 4.937 4.527 0.000 0.000 0.340 487 F C 0.559 176.307 175.800 -0.087 0.000 1.105 487 F CA -0.364 57.589 58.000 -0.078 0.000 1.124 487 F CB 1.175 40.135 39.000 -0.068 0.000 1.145 487 F HN 0.223 nan 8.300 nan 0.000 0.505 488 V N -1.161 118.713 119.914 -0.067 0.000 3.156 488 V HA 0.478 4.598 4.120 0.000 0.000 0.306 488 V C -1.341 174.762 176.094 0.015 0.000 1.468 488 V CA -1.107 61.209 62.300 0.026 0.000 1.047 488 V CB 1.744 33.553 31.823 -0.023 0.000 1.078 488 V HN 0.550 nan 8.190 nan 0.000 0.468 489 D N 1.417 121.856 120.400 0.065 0.000 2.393 489 D HA 0.231 4.871 4.640 0.000 0.000 0.232 489 D C 1.317 177.621 176.300 0.006 0.000 1.192 489 D CA -0.359 53.682 54.000 0.068 0.000 0.882 489 D CB 1.250 42.095 40.800 0.076 0.000 1.038 489 D HN 0.544 nan 8.370 nan 0.000 0.499 490 M N 2.849 122.436 119.600 -0.020 0.000 2.116 490 M HA -0.211 4.269 4.480 0.000 0.000 0.255 490 M C 1.895 178.178 176.300 -0.027 0.000 1.075 490 M CA 1.158 56.430 55.300 -0.046 0.000 1.087 490 M CB -0.835 31.738 32.600 -0.045 0.000 1.340 490 M HN 0.306 nan 8.290 nan 0.000 0.402 491 V N 0.186 120.097 119.914 -0.005 0.000 2.221 491 V HA -0.240 3.880 4.120 0.000 0.000 0.242 491 V C 2.115 178.207 176.094 -0.003 0.000 1.041 491 V CA 1.868 64.167 62.300 -0.002 0.000 0.995 491 V CB -0.812 31.017 31.823 0.010 0.000 0.635 491 V HN 0.466 nan 8.190 nan 0.000 0.448 492 E N 0.148 120.351 120.200 0.006 0.000 2.396 492 E HA -0.155 4.195 4.350 0.000 0.000 0.200 492 E C 1.813 178.410 176.600 -0.005 0.000 1.023 492 E CA 0.954 57.357 56.400 0.005 0.000 0.857 492 E CB -0.207 29.504 29.700 0.017 0.000 0.775 492 E HN 0.601 nan 8.360 nan 0.000 0.525 493 A N 0.062 122.872 122.820 -0.017 0.000 2.308 493 A HA 0.329 4.649 4.320 0.000 0.000 0.217 493 A C 1.548 179.109 177.584 -0.039 0.000 1.216 493 A CA 0.528 52.544 52.037 -0.034 0.000 0.864 493 A CB 0.061 19.026 19.000 -0.058 0.000 0.902 493 A HN 0.255 nan 8.150 nan 0.000 0.499 494 G N -0.211 108.572 108.800 -0.029 0.000 2.198 494 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 494 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 494 G C 0.009 174.886 174.900 -0.038 0.000 1.042 494 G CA 0.427 45.510 45.100 -0.028 0.000 0.791 494 G HN 0.587 nan 8.290 nan 0.000 0.502 495 I N 0.560 121.103 120.570 -0.046 0.000 2.697 495 I HA 0.373 4.543 4.170 0.000 0.000 0.279 495 I C 0.287 176.379 176.117 -0.042 0.000 1.171 495 I CA -0.771 60.496 61.300 -0.056 0.000 1.135 495 I CB 0.894 38.842 38.000 -0.086 0.000 1.445 495 I HN -0.050 nan 8.210 nan 0.000 0.541 496 V N 2.377 122.273 119.914 -0.031 0.000 3.166 496 V HA 0.602 4.722 4.120 0.000 0.000 0.317 496 V C -0.619 175.463 176.094 -0.020 0.000 1.136 496 V CA -0.709 61.578 62.300 -0.022 0.000 1.035 496 V CB 2.710 34.525 31.823 -0.015 0.000 1.110 496 V HN 0.365 nan 8.190 nan 0.000 0.450 497 D N 0.210 120.601 120.400 -0.015 0.000 2.857 497 D HA 0.392 5.032 4.640 0.000 0.000 0.227 497 D C -3.002 173.293 176.300 -0.009 0.000 1.192 497 D CA -1.338 52.654 54.000 -0.013 0.000 0.857 497 D CB 2.634 43.426 40.800 -0.013 0.000 1.645 497 D HN 0.218 nan 8.370 nan 0.000 0.482 498 P HA 0.090 nan 4.420 nan 0.000 0.265 498 P C 0.466 177.763 177.300 -0.004 0.000 1.222 498 P CA 0.030 63.126 63.100 -0.007 0.000 0.767 498 P CB 0.611 32.306 31.700 -0.008 0.000 0.801 499 A N 5.100 127.919 122.820 -0.002 0.000 2.032 499 A HA -0.268 4.052 4.320 0.000 0.000 0.221 499 A C 2.099 179.683 177.584 0.000 0.000 1.165 499 A CA 1.682 53.719 52.037 0.000 0.000 0.645 499 A CB -0.920 18.081 19.000 0.002 0.000 0.807 499 A HN 0.507 nan 8.150 nan 0.000 0.453 500 K N -0.281 120.119 120.400 -0.001 0.000 2.057 500 K HA -0.092 4.228 4.320 0.000 0.000 0.207 500 K C 1.810 178.409 176.600 -0.001 0.000 1.049 500 K CA 1.569 57.855 56.287 -0.000 0.000 0.931 500 K CB -0.288 32.212 32.500 -0.001 0.000 0.714 500 K HN 0.260 nan 8.250 nan 0.000 0.440 501 V N 1.084 120.996 119.914 -0.003 0.000 2.233 501 V HA -0.289 3.831 4.120 0.000 0.000 0.247 501 V C 2.259 178.352 176.094 -0.002 0.000 1.050 501 V CA 2.415 64.713 62.300 -0.004 0.000 1.010 501 V CB -0.886 30.933 31.823 -0.006 0.000 0.637 501 V HN 0.471 nan 8.190 nan 0.000 0.444 502 T N -0.124 114.429 114.554 -0.002 0.000 2.595 502 T HA -0.290 4.060 4.350 0.000 0.000 0.264 502 T C 2.035 176.736 174.700 0.002 0.000 1.058 502 T CA 2.126 64.226 62.100 0.000 0.000 1.166 502 T CB -0.394 68.474 68.868 0.001 0.000 0.863 502 T HN 0.430 nan 8.240 nan 0.000 0.415 503 R N 0.727 121.229 120.500 0.002 0.000 2.133 503 R HA -0.160 4.180 4.340 0.000 0.000 0.247 503 R C 2.462 178.763 176.300 0.003 0.000 1.151 503 R CA 1.985 58.087 56.100 0.003 0.000 0.971 503 R CB -0.381 29.922 30.300 0.004 0.000 0.866 503 R HN 0.294 nan 8.270 nan 0.000 0.447 504 S N 0.381 116.082 115.700 0.002 0.000 2.335 504 S HA -0.082 4.388 4.470 0.000 0.000 0.216 504 S C 2.073 176.674 174.600 0.002 0.000 1.032 504 S CA 1.019 59.220 58.200 0.002 0.000 1.000 504 S CB -0.444 62.757 63.200 0.001 0.000 0.928 504 S HN 0.586 nan 8.310 nan 0.000 0.434 505 A N 1.570 124.391 122.820 0.001 0.000 1.915 505 A HA -0.191 4.129 4.320 0.000 0.000 0.220 505 A C 2.155 179.740 177.584 0.002 0.000 1.198 505 A CA 1.917 53.955 52.037 0.001 0.000 0.647 505 A CB -0.970 18.030 19.000 0.001 0.000 0.825 505 A HN 0.395 nan 8.150 nan 0.000 0.456 506 L N -0.577 120.648 121.223 0.003 0.000 1.961 506 L HA -0.212 4.128 4.340 0.000 0.000 0.210 506 L C 2.600 179.472 176.870 0.004 0.000 1.072 506 L CA 2.614 57.456 54.840 0.004 0.000 0.749 506 L CB -0.954 41.108 42.059 0.005 0.000 0.889 506 L HN 0.531 nan 8.230 nan 0.000 0.432 507 Q N -0.536 119.266 119.800 0.003 0.000 2.173 507 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 507 Q C 2.033 178.035 176.000 0.002 0.000 0.989 507 Q CA 1.973 57.778 55.803 0.003 0.000 0.872 507 Q CB -0.296 28.444 28.738 0.003 0.000 0.909 507 Q HN 0.582 nan 8.270 nan 0.000 0.420 508 N N 0.030 118.731 118.700 0.002 0.000 2.080 508 N HA -0.122 4.618 4.740 0.000 0.000 0.189 508 N C 1.712 177.224 175.510 0.002 0.000 1.036 508 N CA 1.348 54.399 53.050 0.002 0.000 0.846 508 N CB -0.424 38.064 38.487 0.002 0.000 1.015 508 N HN 0.247 nan 8.380 nan 0.000 0.423 509 A N 1.394 124.215 122.820 0.003 0.000 1.873 509 A HA -0.100 4.220 4.320 0.000 0.000 0.218 509 A C 2.383 179.969 177.584 0.003 0.000 1.193 509 A CA 2.414 54.453 52.037 0.003 0.000 0.629 509 A CB -1.093 17.909 19.000 0.003 0.000 0.826 509 A HN 0.346 nan 8.150 nan 0.000 0.447 510 A N -1.089 121.733 122.820 0.003 0.000 1.978 510 A HA -0.128 4.192 4.320 0.000 0.000 0.220 510 A C 2.438 180.024 177.584 0.003 0.000 1.170 510 A CA 2.268 54.308 52.037 0.004 0.000 0.636 510 A CB -0.874 18.128 19.000 0.004 0.000 0.810 510 A HN 0.556 nan 8.150 nan 0.000 0.448 511 S N -0.585 115.117 115.700 0.002 0.000 2.345 511 S HA -0.086 4.384 4.470 0.000 0.000 0.220 511 S C 1.906 176.507 174.600 0.002 0.000 1.031 511 S CA 1.241 59.442 58.200 0.002 0.000 0.996 511 S CB -0.424 62.777 63.200 0.001 0.000 0.882 511 S HN 0.514 nan 8.310 nan 0.000 0.445 512 I N 1.196 121.767 120.570 0.002 0.000 2.208 512 I HA -0.168 4.002 4.170 0.000 0.000 0.245 512 I C 2.555 178.673 176.117 0.002 0.000 1.097 512 I CA 1.255 62.556 61.300 0.002 0.000 1.363 512 I CB -0.972 37.029 38.000 0.002 0.000 1.051 512 I HN 0.459 nan 8.210 nan 0.000 0.413 513 G N 0.495 109.296 108.800 0.003 0.000 2.511 513 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 513 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 513 G C 1.847 176.749 174.900 0.004 0.000 1.218 513 G CA 0.958 46.061 45.100 0.004 0.000 0.788 513 G HN 0.503 nan 8.290 nan 0.000 0.560 514 A N 0.275 123.098 122.820 0.004 0.000 1.948 514 A HA -0.043 4.277 4.320 0.000 0.000 0.220 514 A C 2.397 179.983 177.584 0.003 0.000 1.177 514 A CA 1.946 53.985 52.037 0.004 0.000 0.636 514 A CB -0.498 18.503 19.000 0.003 0.000 0.815 514 A HN 0.506 nan 8.150 nan 0.000 0.449 515 L N 0.022 121.246 121.223 0.002 0.000 1.970 515 L HA -0.161 4.179 4.340 0.000 0.000 0.212 515 L C 2.305 179.176 176.870 0.001 0.000 1.071 515 L CA 2.090 56.931 54.840 0.001 0.000 0.751 515 L CB -0.452 41.607 42.059 -0.000 0.000 0.889 515 L HN 0.455 nan 8.230 nan 0.000 0.432 516 I N -0.900 119.671 120.570 0.002 0.000 2.226 516 I HA -0.332 3.838 4.170 0.000 0.000 0.245 516 I C 2.377 178.497 176.117 0.005 0.000 1.100 516 I CA 1.353 62.655 61.300 0.002 0.000 1.374 516 I CB -0.379 37.623 38.000 0.003 0.000 1.057 516 I HN 0.305 nan 8.210 nan 0.000 0.413 517 L N -0.042 121.184 121.223 0.006 0.000 2.131 517 L HA -0.171 4.169 4.340 0.000 0.000 0.210 517 L C 2.201 179.077 176.870 0.010 0.000 1.092 517 L CA 1.382 56.228 54.840 0.009 0.000 0.759 517 L CB -0.972 41.092 42.059 0.008 0.000 0.903 517 L HN 0.244 nan 8.230 nan 0.000 0.435 518 T N -1.550 113.009 114.554 0.008 0.000 3.148 518 T HA -0.001 4.349 4.350 0.000 0.000 0.253 518 T C 0.806 175.512 174.700 0.010 0.000 1.134 518 T CA 0.265 62.370 62.100 0.010 0.000 1.051 518 T CB -0.188 68.684 68.868 0.007 0.000 0.959 518 T HN 0.199 nan 8.240 nan 0.000 0.525 519 T N 2.937 117.496 114.554 0.008 0.000 2.794 519 T HA 0.162 4.512 4.350 0.000 0.000 0.296 519 T C 0.738 175.446 174.700 0.014 0.000 0.949 519 T CA -0.284 61.818 62.100 0.003 0.000 1.101 519 T CB 0.992 69.856 68.868 -0.006 0.000 0.905 519 T HN 0.065 nan 8.240 nan 0.000 0.516 520 E N 0.983 121.194 120.200 0.019 0.000 2.511 520 E HA 0.433 4.783 4.350 0.000 0.000 0.209 520 E C 0.280 176.910 176.600 0.050 0.000 0.986 520 E CA -0.022 56.412 56.400 0.057 0.000 0.974 520 E CB 0.940 30.688 29.700 0.080 0.000 1.030 520 E HN 0.750 nan 8.360 nan 0.000 0.490 521 A N 0.221 123.007 122.820 -0.058 0.000 2.583 521 A HA 0.539 4.859 4.320 0.000 0.000 0.292 521 A C -1.413 176.038 177.584 -0.223 0.000 1.045 521 A CA -0.391 51.494 52.037 -0.254 0.000 0.672 521 A CB 1.184 19.954 19.000 -0.384 0.000 1.283 521 A HN 0.138 nan 8.150 nan 0.000 0.419 522 V N -0.845 118.892 119.914 -0.294 0.000 2.733 522 V HA 0.819 4.939 4.120 0.000 0.000 0.306 522 V C -1.188 174.783 176.094 -0.205 0.000 1.084 522 V CA -0.663 61.526 62.300 -0.185 0.000 0.905 522 V CB 1.516 33.270 31.823 -0.114 0.000 1.010 522 V HN 1.241 nan 8.190 nan 0.000 0.424 523 V N 5.158 124.984 119.914 -0.147 0.000 2.294 523 V HA 0.854 4.974 4.120 0.000 0.000 0.272 523 V C 0.818 176.856 176.094 -0.094 0.000 1.027 523 V CA 0.361 62.586 62.300 -0.125 0.000 0.823 523 V CB 0.539 32.303 31.823 -0.099 0.000 1.030 523 V HN 1.363 nan 8.190 nan 0.000 0.457 524 A N 4.062 126.823 122.820 -0.099 0.000 2.269 524 A HA 0.798 5.118 4.320 0.000 0.000 0.327 524 A C 0.004 177.489 177.584 -0.164 0.000 1.112 524 A CA -0.693 51.279 52.037 -0.108 0.000 0.865 524 A CB 0.765 19.717 19.000 -0.080 0.000 1.227 524 A HN 0.629 nan 8.150 nan 0.000 0.498 525 E N 0.712 120.748 120.200 -0.273 0.000 2.313 525 E HA 0.226 4.576 4.350 0.000 0.000 0.276 525 E C -0.602 175.729 176.600 -0.448 0.000 1.031 525 E CA -0.439 55.770 56.400 -0.319 0.000 0.857 525 E CB 1.400 30.913 29.700 -0.312 0.000 1.040 525 E HN 0.454 nan 8.360 nan 0.000 0.408 526 K N 3.201 123.460 120.400 -0.235 0.000 2.237 526 K HA 0.246 4.566 4.320 0.000 0.000 0.270 526 K C -2.265 174.268 176.600 -0.112 0.000 1.015 526 K CA -1.224 54.973 56.287 -0.149 0.000 0.949 526 K CB 0.026 32.486 32.500 -0.066 0.000 0.976 526 K HN 0.170 nan 8.250 nan 0.000 0.472 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.163 63.100 0.105 0.000 0.800 527 P CB 0.000 31.783 31.700 0.138 0.000 0.726