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 1we3_1_A 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 VAEKPEK 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 0.000 177.544 177.584 -0.067 0.000 1.274 3 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 3 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 4 K N 0.244 120.613 120.400 -0.053 0.000 2.106 4 K HA 0.709 5.030 4.320 0.000 0.000 0.246 4 K C -0.769 175.803 176.600 -0.046 0.000 0.987 4 K CA -0.309 55.941 56.287 -0.061 0.000 0.904 4 K CB 1.938 34.409 32.500 -0.048 0.000 1.071 4 K HN 0.606 nan 8.250 nan 0.000 0.453 5 I N 0.778 121.318 120.570 -0.051 0.000 2.569 5 I HA 0.307 4.477 4.170 0.000 0.000 0.290 5 I C -1.621 174.477 176.117 -0.031 0.000 1.088 5 I CA -0.887 60.398 61.300 -0.025 0.000 1.047 5 I CB 1.266 39.250 38.000 -0.027 0.000 1.237 5 I HN 0.374 nan 8.210 nan 0.000 0.421 6 L N 8.022 129.249 121.223 0.006 0.000 2.277 6 L HA 0.517 4.857 4.340 0.000 0.000 0.284 6 L C -0.725 176.146 176.870 0.002 0.000 1.028 6 L CA -0.820 53.993 54.840 -0.045 0.000 0.835 6 L CB 1.481 43.564 42.059 0.041 0.000 1.215 6 L HN 0.344 nan 8.230 nan 0.000 0.425 7 V N 3.618 123.455 119.914 -0.128 0.000 2.435 7 V HA 0.484 4.604 4.120 0.000 0.000 0.290 7 V C -0.146 175.867 176.094 -0.134 0.000 1.030 7 V CA -0.296 61.999 62.300 -0.009 0.000 0.881 7 V CB 1.499 33.318 31.823 -0.007 0.000 0.983 7 V HN 0.375 nan 8.190 nan 0.000 0.445 8 F N 0.685 120.636 119.950 0.003 0.000 2.671 8 F HA 0.532 5.059 4.527 -0.000 0.000 0.373 8 F C 1.041 176.843 175.800 0.003 0.000 1.122 8 F CA -0.652 57.350 58.000 0.003 0.000 1.082 8 F CB 0.281 39.282 39.000 0.002 0.000 1.399 8 F HN 0.535 nan 8.300 nan 0.000 0.509 9 D N 0.347 120.898 120.400 0.252 0.000 3.386 9 D HA -0.261 4.379 4.640 0.000 0.000 0.179 9 D C 1.521 177.870 176.300 0.080 0.000 1.267 9 D CA 1.627 55.705 54.000 0.131 0.000 0.931 9 D CB -0.073 40.791 40.800 0.107 0.000 0.533 9 D HN 0.594 nan 8.370 nan 0.000 0.543 10 E N -0.140 120.096 120.200 0.060 0.000 2.130 10 E HA -0.182 4.168 4.350 0.000 0.000 0.196 10 E C 1.965 178.589 176.600 0.041 0.000 0.998 10 E CA 1.438 57.863 56.400 0.041 0.000 0.806 10 E CB -0.482 29.237 29.700 0.032 0.000 0.738 10 E HN 0.466 nan 8.360 nan 0.000 0.459 11 A N 1.549 124.401 122.820 0.053 0.000 1.917 11 A HA -0.174 4.146 4.320 0.000 0.000 0.219 11 A C 2.433 180.041 177.584 0.039 0.000 1.182 11 A CA 2.349 54.416 52.037 0.049 0.000 0.633 11 A CB -0.607 18.433 19.000 0.066 0.000 0.819 11 A HN 0.301 nan 8.150 nan 0.000 0.448 12 A N -0.196 122.649 122.820 0.041 0.000 1.841 12 A HA -0.135 4.185 4.320 0.000 0.000 0.214 12 A C 2.216 179.806 177.584 0.011 0.000 1.195 12 A CA 1.467 53.514 52.037 0.015 0.000 0.611 12 A CB -0.576 18.421 19.000 -0.006 0.000 0.835 12 A HN 0.542 nan 8.150 nan 0.000 0.443 13 R N -0.949 119.560 120.500 0.015 0.000 2.113 13 R HA -0.165 4.175 4.340 0.000 0.000 0.244 13 R C 2.358 178.665 176.300 0.011 0.000 1.142 13 R CA 1.547 57.654 56.100 0.012 0.000 0.953 13 R CB -0.426 29.883 30.300 0.015 0.000 0.860 13 R HN 0.302 nan 8.270 nan 0.000 0.438 14 R N 0.636 121.145 120.500 0.015 0.000 2.083 14 R HA -0.088 4.253 4.340 0.000 0.000 0.237 14 R C 2.285 178.591 176.300 0.010 0.000 1.137 14 R CA 1.758 57.865 56.100 0.013 0.000 0.951 14 R CB -1.182 29.127 30.300 0.015 0.000 0.851 14 R HN 0.319 nan 8.270 nan 0.000 0.434 15 A N 1.262 124.089 122.820 0.012 0.000 1.883 15 A HA -0.139 4.181 4.320 0.000 0.000 0.217 15 A C 2.471 180.058 177.584 0.006 0.000 1.186 15 A CA 1.375 53.418 52.037 0.010 0.000 0.624 15 A CB -0.689 18.320 19.000 0.014 0.000 0.822 15 A HN 0.209 nan 8.150 nan 0.000 0.444 16 L N -0.984 120.242 121.223 0.004 0.000 1.989 16 L HA -0.259 4.081 4.340 0.000 0.000 0.211 16 L C 2.739 179.609 176.870 0.001 0.000 1.071 16 L CA 2.126 56.967 54.840 0.001 0.000 0.749 16 L CB -0.697 41.362 42.059 -0.001 0.000 0.890 16 L HN 0.649 nan 8.230 nan 0.000 0.431 17 E N 0.369 120.571 120.200 0.003 0.000 2.070 17 E HA -0.290 4.060 4.350 0.000 0.000 0.197 17 E C 2.318 178.918 176.600 0.001 0.000 1.004 17 E CA 1.524 57.925 56.400 0.002 0.000 0.805 17 E CB 0.008 29.710 29.700 0.004 0.000 0.744 17 E HN 0.290 nan 8.360 nan 0.000 0.451 18 R N -0.534 119.967 120.500 0.002 0.000 2.096 18 R HA -0.159 4.181 4.340 0.000 0.000 0.240 18 R C 2.512 178.810 176.300 -0.003 0.000 1.139 18 R CA 1.400 57.500 56.100 -0.000 0.000 0.952 18 R CB -0.602 29.699 30.300 0.001 0.000 0.854 18 R HN 0.349 nan 8.270 nan 0.000 0.436 19 G N 0.128 108.926 108.800 -0.004 0.000 2.421 19 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 19 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 19 G C 1.467 176.363 174.900 -0.007 0.000 1.171 19 G CA 0.843 45.938 45.100 -0.008 0.000 0.775 19 G HN 0.144 nan 8.290 nan 0.000 0.543 20 V N 1.914 121.825 119.914 -0.004 0.000 2.250 20 V HA -0.292 3.828 4.120 0.000 0.000 0.250 20 V C 2.704 178.796 176.094 -0.003 0.000 1.060 20 V CA 2.124 64.422 62.300 -0.003 0.000 1.030 20 V CB -0.567 31.255 31.823 -0.001 0.000 0.643 20 V HN 0.365 nan 8.190 nan 0.000 0.445 21 N N 0.337 119.035 118.700 -0.003 0.000 2.120 21 N HA -0.146 4.594 4.740 0.000 0.000 0.188 21 N C 1.958 177.466 175.510 -0.004 0.000 1.024 21 N CA 1.689 54.737 53.050 -0.002 0.000 0.852 21 N CB -0.541 37.945 38.487 -0.001 0.000 1.003 21 N HN 0.517 nan 8.380 nan 0.000 0.424 22 A N 1.131 123.947 122.820 -0.006 0.000 1.903 22 A HA -0.157 4.163 4.320 0.000 0.000 0.219 22 A C 2.590 180.168 177.584 -0.009 0.000 1.191 22 A CA 1.846 53.877 52.037 -0.009 0.000 0.638 22 A CB -0.907 18.085 19.000 -0.012 0.000 0.823 22 A HN 0.127 nan 8.150 nan 0.000 0.451 23 V N -0.501 119.407 119.914 -0.009 0.000 2.255 23 V HA -0.159 3.961 4.120 0.000 0.000 0.243 23 V C 3.079 179.169 176.094 -0.007 0.000 1.038 23 V CA 1.845 64.139 62.300 -0.009 0.000 1.008 23 V CB -1.387 30.430 31.823 -0.009 0.000 0.645 23 V HN 0.642 nan 8.190 nan 0.000 0.449 24 A N 0.776 123.593 122.820 -0.005 0.000 1.927 24 A HA -0.295 4.025 4.320 0.000 0.000 0.220 24 A C 1.962 179.544 177.584 -0.003 0.000 1.185 24 A CA 2.406 54.441 52.037 -0.003 0.000 0.639 24 A CB -0.774 18.225 19.000 -0.001 0.000 0.820 24 A HN 0.638 nan 8.150 nan 0.000 0.451 25 N N -0.096 118.603 118.700 -0.003 0.000 2.396 25 N HA 0.024 4.765 4.740 0.000 0.000 0.180 25 N C 1.675 177.183 175.510 -0.004 0.000 1.028 25 N CA 1.221 54.269 53.050 -0.002 0.000 0.893 25 N CB -0.403 38.082 38.487 -0.003 0.000 0.967 25 N HN 0.526 nan 8.380 nan 0.000 0.440 26 A N 0.389 123.206 122.820 -0.006 0.000 1.935 26 A HA 0.048 4.368 4.320 0.000 0.000 0.214 26 A C 2.403 179.982 177.584 -0.008 0.000 1.178 26 A CA 0.628 52.660 52.037 -0.008 0.000 0.640 26 A CB -0.365 18.628 19.000 -0.011 0.000 0.825 26 A HN 0.054 nan 8.150 nan 0.000 0.447 27 V N 1.537 121.447 119.914 -0.007 0.000 2.239 27 V HA -0.284 3.836 4.120 0.000 0.000 0.242 27 V C 2.516 178.608 176.094 -0.003 0.000 1.038 27 V CA 2.304 64.600 62.300 -0.006 0.000 1.002 27 V CB -0.851 30.969 31.823 -0.004 0.000 0.641 27 V HN 0.834 nan 8.190 nan 0.000 0.449 28 K N 0.662 121.061 120.400 -0.001 0.000 2.293 28 K HA -0.193 4.128 4.320 0.000 0.000 0.204 28 K C 1.723 178.325 176.600 0.003 0.000 1.045 28 K CA 1.869 58.157 56.287 0.002 0.000 0.933 28 K CB -0.960 31.542 32.500 0.004 0.000 0.736 28 K HN 0.337 nan 8.250 nan 0.000 0.463 29 V N 2.250 122.165 119.914 0.001 0.000 2.794 29 V HA -0.240 3.880 4.120 0.000 0.000 0.260 29 V C 2.508 178.603 176.094 0.002 0.000 1.103 29 V CA 2.159 64.460 62.300 0.002 0.000 1.125 29 V CB -1.022 30.800 31.823 -0.001 0.000 0.702 29 V HN 0.786 nan 8.190 nan 0.000 0.494 30 T N -3.101 111.452 114.554 -0.000 0.000 3.040 30 T HA 0.151 4.501 4.350 0.000 0.000 0.252 30 T C 0.740 175.439 174.700 -0.001 0.000 1.064 30 T CA -0.246 61.854 62.100 -0.001 0.000 1.110 30 T CB -0.131 68.735 68.868 -0.003 0.000 0.921 30 T HN 0.193 nan 8.240 nan 0.000 0.480 31 L N 3.059 124.283 121.223 0.001 0.000 2.628 31 L HA 0.376 4.716 4.340 0.000 0.000 0.292 31 L C 0.984 177.851 176.870 -0.004 0.000 1.250 31 L CA 1.796 56.635 54.840 -0.001 0.000 0.892 31 L CB -0.951 41.109 42.059 0.001 0.000 1.138 31 L HN 0.865 nan 8.230 nan 0.000 0.502 32 G N 3.944 112.736 108.800 -0.013 0.000 2.828 32 G HA2 -0.188 3.773 3.960 0.000 0.000 0.463 32 G HA3 -0.188 3.773 3.960 0.000 0.000 0.463 32 G C -1.835 173.048 174.900 -0.028 0.000 1.394 32 G CA -0.238 44.848 45.100 -0.024 0.000 0.862 32 G HN 0.678 nan 8.290 nan 0.000 0.540 33 P HA -0.057 nan 4.420 nan 0.000 0.219 33 P C 1.329 178.612 177.300 -0.028 0.000 1.150 33 P CA 1.080 64.151 63.100 -0.048 0.000 0.814 33 P CB 0.110 31.764 31.700 -0.077 0.000 0.787 34 R N -0.036 120.458 120.500 -0.011 0.000 2.317 34 R HA 0.223 4.563 4.340 0.000 0.000 0.208 34 R C 1.334 177.641 176.300 0.011 0.000 0.914 34 R CA -0.048 56.058 56.100 0.011 0.000 1.060 34 R CB -0.886 29.441 30.300 0.045 0.000 1.015 34 R HN 0.150 nan 8.270 nan 0.000 0.498 35 G N 1.337 110.139 108.800 0.003 0.000 2.474 35 G HA2 0.061 4.022 3.960 0.000 0.000 0.233 35 G HA3 0.061 4.022 3.960 0.000 0.000 0.233 35 G C -0.068 174.832 174.900 0.000 0.000 1.278 35 G CA -0.188 44.913 45.100 0.003 0.000 0.861 35 G HN 0.167 nan 8.290 nan 0.000 0.567 36 R N 0.324 120.824 120.500 0.001 0.000 2.944 36 R HA 0.382 4.722 4.340 0.000 0.000 0.233 36 R C -0.115 176.182 176.300 -0.005 0.000 1.346 36 R CA -0.903 55.196 56.100 -0.002 0.000 1.082 36 R CB 0.789 31.089 30.300 0.000 0.000 1.434 36 R HN 0.513 nan 8.270 nan 0.000 0.510 37 N N -0.382 118.314 118.700 -0.007 0.000 2.492 37 N HA 0.319 5.060 4.740 0.000 0.000 0.289 37 N C -0.991 174.512 175.510 -0.012 0.000 1.133 37 N CA -0.456 52.588 53.050 -0.011 0.000 0.961 37 N CB 1.700 40.180 38.487 -0.011 0.000 1.186 37 N HN 0.087 nan 8.380 nan 0.000 0.493 38 V N 1.066 120.970 119.914 -0.017 0.000 2.532 38 V HA 0.351 4.471 4.120 0.000 0.000 0.295 38 V C 0.101 176.182 176.094 -0.021 0.000 1.041 38 V CA -0.790 61.499 62.300 -0.018 0.000 0.926 38 V CB 1.960 33.770 31.823 -0.020 0.000 0.992 38 V HN 0.304 nan 8.190 nan 0.000 0.457 39 V N 5.942 125.845 119.914 -0.019 0.000 2.328 39 V HA 0.392 4.512 4.120 0.000 0.000 0.278 39 V C -0.181 175.901 176.094 -0.021 0.000 1.021 39 V CA -0.357 61.931 62.300 -0.019 0.000 0.838 39 V CB 1.203 33.017 31.823 -0.015 0.000 0.999 39 V HN 0.591 nan 8.190 nan 0.000 0.447 40 L N 4.486 125.695 121.223 -0.023 0.000 2.264 40 L HA 0.503 4.843 4.340 0.000 0.000 0.289 40 L C 0.568 177.426 176.870 -0.020 0.000 1.044 40 L CA -0.258 54.568 54.840 -0.023 0.000 0.807 40 L CB 1.198 43.241 42.059 -0.028 0.000 1.192 40 L HN 0.644 nan 8.230 nan 0.000 0.425 41 E N 4.089 124.276 120.200 -0.021 0.000 2.344 41 E HA 0.108 4.458 4.350 0.000 0.000 0.270 41 E C -0.818 175.771 176.600 -0.018 0.000 1.021 41 E CA -0.468 55.919 56.400 -0.022 0.000 0.887 41 E CB 0.750 30.432 29.700 -0.030 0.000 0.997 41 E HN 0.298 nan 8.360 nan 0.000 0.429 42 K N 3.553 123.947 120.400 -0.010 0.000 2.156 42 K HA 0.194 4.514 4.320 0.000 0.000 0.254 42 K C 0.648 177.243 176.600 -0.008 0.000 0.950 42 K CA -0.573 55.720 56.287 0.010 0.000 0.849 42 K CB 1.410 33.931 32.500 0.036 0.000 1.100 42 K HN 0.470 nan 8.250 nan 0.000 0.434 43 K N 0.860 121.262 120.400 0.004 0.000 2.127 43 K HA -0.165 4.156 4.320 0.000 0.000 0.208 43 K C 1.000 177.391 176.600 -0.347 0.000 1.047 43 K CA 1.892 58.099 56.287 -0.133 0.000 0.927 43 K CB -0.069 32.433 32.500 0.004 0.000 0.716 43 K HN 0.356 nan 8.250 nan 0.000 0.450 44 F N -0.902 119.042 119.950 -0.010 0.000 2.347 44 F HA 0.212 4.740 4.527 0.001 0.000 0.266 44 F C 1.790 177.585 175.800 -0.008 0.000 0.884 44 F CA -0.068 57.927 58.000 -0.009 0.000 1.123 44 F CB -0.720 38.276 39.000 -0.008 0.000 1.098 44 F HN -0.035 nan 8.300 nan 0.000 0.803 45 G N 0.311 109.232 108.800 0.201 0.000 2.468 45 G HA2 0.301 4.262 3.960 0.000 0.000 0.264 45 G HA3 0.301 4.262 3.960 0.000 0.000 0.264 45 G C 0.228 175.162 174.900 0.056 0.000 1.460 45 G CA 0.220 45.382 45.100 0.103 0.000 1.060 45 G HN 0.329 nan 8.290 nan 0.000 0.543 46 S N 0.568 116.289 115.700 0.036 0.000 2.617 46 S HA 0.475 4.945 4.470 0.000 0.000 0.259 46 S C -1.747 172.862 174.600 0.015 0.000 1.301 46 S CA -0.623 57.589 58.200 0.019 0.000 0.984 46 S CB 1.420 64.628 63.200 0.014 0.000 0.954 46 S HN 0.555 nan 8.310 nan 0.000 0.572 47 P HA 0.321 nan 4.420 nan 0.000 0.293 47 P C -0.785 176.513 177.300 -0.004 0.000 1.304 47 P CA -0.465 62.634 63.100 -0.001 0.000 0.767 47 P CB 0.301 31.996 31.700 -0.008 0.000 1.247 48 T N 0.743 115.290 114.554 -0.012 0.000 2.767 48 T HA 0.488 4.839 4.350 0.000 0.000 0.284 48 T C 0.149 174.834 174.700 -0.026 0.000 0.973 48 T CA -0.235 61.852 62.100 -0.021 0.000 0.996 48 T CB -0.090 68.758 68.868 -0.033 0.000 0.927 48 T HN 0.184 nan 8.240 nan 0.000 0.456 49 I N 4.142 124.697 120.570 -0.025 0.000 2.371 49 I HA 0.297 4.467 4.170 0.000 0.000 0.282 49 I C 0.411 176.509 176.117 -0.032 0.000 1.031 49 I CA -0.415 60.872 61.300 -0.023 0.000 1.180 49 I CB 0.999 38.992 38.000 -0.013 0.000 1.336 49 I HN 0.590 nan 8.210 nan 0.000 0.467 50 T N 3.885 118.413 114.554 -0.044 0.000 2.841 50 T HA 0.402 4.752 4.350 0.000 0.000 0.276 50 T C 0.477 175.156 174.700 -0.035 0.000 1.003 50 T CA -0.757 61.308 62.100 -0.058 0.000 0.995 50 T CB 2.425 71.229 68.868 -0.106 0.000 1.260 50 T HN 0.544 nan 8.240 nan 0.000 0.581 51 K N 0.066 120.449 120.400 -0.030 0.000 2.603 51 K HA 0.118 4.438 4.320 0.000 0.000 0.195 51 K C -0.765 175.834 176.600 -0.001 0.000 1.213 51 K CA -0.112 56.169 56.287 -0.010 0.000 1.084 51 K CB 0.686 33.187 32.500 0.000 0.000 0.981 51 K HN 0.597 nan 8.250 nan 0.000 0.577 52 D N -0.088 120.299 120.400 -0.022 0.000 2.249 52 D HA 0.128 4.769 4.640 0.000 0.000 0.246 52 D C 0.837 177.131 176.300 -0.010 0.000 1.114 52 D CA 0.091 54.090 54.000 -0.001 0.000 0.854 52 D CB 1.733 42.504 40.800 -0.048 0.000 1.132 52 D HN 0.323 nan 8.370 nan 0.000 0.461 53 G N 3.117 111.923 108.800 0.009 0.000 2.701 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 53 G C 1.699 176.597 174.900 -0.003 0.000 1.297 53 G CA 2.125 47.226 45.100 0.003 0.000 0.807 53 G HN 0.536 nan 8.290 nan 0.000 0.608 54 V N -0.498 119.419 119.914 0.006 0.000 2.313 54 V HA -0.273 3.847 4.120 0.000 0.000 0.253 54 V C 2.761 178.847 176.094 -0.013 0.000 1.070 54 V CA 2.974 65.275 62.300 0.002 0.000 1.057 54 V CB -1.850 29.982 31.823 0.015 0.000 0.653 54 V HN 0.397 nan 8.190 nan 0.000 0.450 55 T N 0.507 115.043 114.554 -0.030 0.000 2.665 55 T HA -0.180 4.170 4.350 0.000 0.000 0.268 55 T C 1.949 176.623 174.700 -0.043 0.000 1.035 55 T CA 2.043 64.110 62.100 -0.055 0.000 1.151 55 T CB -0.496 68.302 68.868 -0.117 0.000 0.862 55 T HN 0.395 nan 8.240 nan 0.000 0.438 56 V N 1.645 121.537 119.914 -0.037 0.000 2.244 56 V HA -0.129 3.991 4.120 0.000 0.000 0.244 56 V C 2.942 179.023 176.094 -0.021 0.000 1.042 56 V CA 1.622 63.904 62.300 -0.029 0.000 1.006 56 V CB -1.352 30.457 31.823 -0.025 0.000 0.641 56 V HN 0.542 nan 8.190 nan 0.000 0.446 57 A N -0.181 122.630 122.820 -0.016 0.000 1.927 57 A HA -0.328 3.992 4.320 0.000 0.000 0.220 57 A C 2.247 179.823 177.584 -0.013 0.000 1.185 57 A CA 2.420 54.449 52.037 -0.013 0.000 0.639 57 A CB -0.581 18.414 19.000 -0.008 0.000 0.820 57 A HN 0.573 nan 8.150 nan 0.000 0.451 58 K N -0.734 119.658 120.400 -0.014 0.000 2.209 58 K HA -0.103 4.217 4.320 0.000 0.000 0.204 58 K C 1.530 178.121 176.600 -0.015 0.000 1.048 58 K CA 1.155 57.434 56.287 -0.013 0.000 0.940 58 K CB -0.039 32.454 32.500 -0.012 0.000 0.729 58 K HN 0.424 nan 8.250 nan 0.000 0.451 59 E N 0.523 120.712 120.200 -0.018 0.000 2.435 59 E HA -0.015 4.335 4.350 0.000 0.000 0.195 59 E C 0.073 176.661 176.600 -0.020 0.000 1.029 59 E CA 0.255 56.644 56.400 -0.019 0.000 0.865 59 E CB 0.230 29.917 29.700 -0.022 0.000 0.833 59 E HN -0.029 nan 8.360 nan 0.000 0.510 60 V N 2.277 122.179 119.914 -0.020 0.000 2.470 60 V HA 0.067 4.187 4.120 0.000 0.000 0.276 60 V C 0.050 176.130 176.094 -0.024 0.000 1.040 60 V CA 0.079 62.366 62.300 -0.021 0.000 1.008 60 V CB 0.867 32.678 31.823 -0.019 0.000 0.990 60 V HN 0.002 nan 8.190 nan 0.000 0.477 61 E N 4.716 124.899 120.200 -0.029 0.000 2.283 61 E HA 0.510 4.860 4.350 0.000 0.000 0.258 61 E C -1.138 175.434 176.600 -0.046 0.000 0.893 61 E CA -0.376 56.003 56.400 -0.036 0.000 0.798 61 E CB 1.200 30.879 29.700 -0.036 0.000 1.242 61 E HN 0.593 nan 8.360 nan 0.000 0.414 62 L N 3.635 124.826 121.223 -0.053 0.000 2.357 62 L HA 0.394 4.734 4.340 0.000 0.000 0.273 62 L C 1.552 178.364 176.870 -0.097 0.000 1.080 62 L CA -0.326 54.477 54.840 -0.062 0.000 0.803 62 L CB 1.342 43.371 42.059 -0.051 0.000 1.174 62 L HN 0.721 nan 8.230 nan 0.000 0.443 63 E N 1.046 121.192 120.200 -0.092 0.000 2.152 63 E HA -0.173 4.177 4.350 0.000 0.000 0.192 63 E C 0.151 176.648 176.600 -0.173 0.000 0.983 63 E CA 0.552 56.880 56.400 -0.121 0.000 0.818 63 E CB 0.334 29.989 29.700 -0.074 0.000 0.758 63 E HN 0.697 nan 8.360 nan 0.000 0.467 64 D N -0.548 119.782 120.400 -0.117 0.000 2.317 64 D HA -0.014 4.626 4.640 0.000 0.000 0.252 64 D C 0.951 177.184 176.300 -0.112 0.000 1.174 64 D CA -0.023 53.924 54.000 -0.088 0.000 0.866 64 D CB 0.627 41.413 40.800 -0.022 0.000 1.127 64 D HN 0.109 nan 8.370 nan 0.000 0.467 65 H N 3.471 122.536 119.070 -0.008 0.000 2.267 65 H HA -0.186 4.369 4.556 -0.001 0.000 0.291 65 H C 1.795 177.115 175.328 -0.013 0.000 1.094 65 H CA 1.563 57.604 56.048 -0.011 0.000 1.227 65 H CB -0.069 29.686 29.762 -0.011 0.000 1.351 65 H HN 0.497 nan 8.280 nan 0.000 0.483 66 L N 0.482 121.770 121.223 0.108 0.000 2.046 66 L HA -0.172 4.168 4.340 0.000 0.000 0.208 66 L C 2.535 179.417 176.870 0.020 0.000 1.077 66 L CA 1.261 56.130 54.840 0.049 0.000 0.747 66 L CB -0.490 41.590 42.059 0.034 0.000 0.896 66 L HN 0.297 nan 8.230 nan 0.000 0.432 67 E N 0.057 120.263 120.200 0.009 0.000 2.153 67 E HA -0.233 4.117 4.350 0.000 0.000 0.194 67 E C 1.859 178.452 176.600 -0.012 0.000 0.988 67 E CA 1.204 57.601 56.400 -0.004 0.000 0.811 67 E CB -0.055 29.639 29.700 -0.011 0.000 0.746 67 E HN 0.386 nan 8.360 nan 0.000 0.466 68 N N 0.782 119.468 118.700 -0.023 0.000 2.188 68 N HA -0.102 4.638 4.740 0.000 0.000 0.184 68 N C 1.618 177.122 175.510 -0.011 0.000 1.018 68 N CA 0.798 53.830 53.050 -0.030 0.000 0.858 68 N CB 0.011 38.460 38.487 -0.063 0.000 0.989 68 N HN 0.093 nan 8.380 nan 0.000 0.426 69 I N -0.285 120.287 120.570 0.004 0.000 2.208 69 I HA -0.188 3.982 4.170 0.000 0.000 0.245 69 I C 2.285 178.401 176.117 -0.001 0.000 1.097 69 I CA 1.321 62.625 61.300 0.007 0.000 1.363 69 I CB -0.776 37.231 38.000 0.011 0.000 1.051 69 I HN 0.281 nan 8.210 nan 0.000 0.413 70 G N 0.528 109.327 108.800 -0.002 0.000 2.404 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 70 G C 1.889 176.786 174.900 -0.005 0.000 1.174 70 G CA 0.779 45.877 45.100 -0.003 0.000 0.780 70 G HN 0.486 nan 8.290 nan 0.000 0.537 71 A N 0.056 122.871 122.820 -0.008 0.000 1.940 71 A HA -0.111 4.210 4.320 0.000 0.000 0.219 71 A C 2.422 180.000 177.584 -0.009 0.000 1.176 71 A CA 2.018 54.049 52.037 -0.010 0.000 0.631 71 A CB -0.317 18.673 19.000 -0.016 0.000 0.814 71 A HN 0.356 nan 8.150 nan 0.000 0.446 72 Q N -0.202 119.593 119.800 -0.008 0.000 1.990 72 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 72 Q C 2.245 178.242 176.000 -0.004 0.000 0.980 72 Q CA 1.321 57.120 55.803 -0.006 0.000 0.832 72 Q CB -0.696 28.040 28.738 -0.003 0.000 0.897 72 Q HN 0.708 nan 8.270 nan 0.000 0.427 73 L N 0.501 121.722 121.223 -0.003 0.000 2.137 73 L HA -0.241 4.099 4.340 0.000 0.000 0.213 73 L C 2.433 179.302 176.870 -0.002 0.000 1.085 73 L CA 0.808 55.646 54.840 -0.003 0.000 0.760 73 L CB -0.534 41.524 42.059 -0.003 0.000 0.893 73 L HN 0.172 nan 8.230 nan 0.000 0.434 74 L N -0.398 120.823 121.223 -0.003 0.000 2.072 74 L HA -0.146 4.194 4.340 0.000 0.000 0.205 74 L C 2.508 179.376 176.870 -0.002 0.000 1.079 74 L CA 1.644 56.483 54.840 -0.002 0.000 0.752 74 L CB -0.399 41.659 42.059 -0.003 0.000 0.906 74 L HN 0.045 nan 8.230 nan 0.000 0.436 75 K N -0.441 119.957 120.400 -0.003 0.000 2.113 75 K HA -0.282 4.038 4.320 0.000 0.000 0.208 75 K C 2.043 178.642 176.600 -0.001 0.000 1.047 75 K CA 1.901 58.186 56.287 -0.003 0.000 0.928 75 K CB -0.170 32.327 32.500 -0.005 0.000 0.716 75 K HN 0.475 nan 8.250 nan 0.000 0.446 76 E N 0.681 120.880 120.200 -0.001 0.000 2.058 76 E HA -0.193 4.157 4.350 0.000 0.000 0.194 76 E C 1.913 178.514 176.600 0.002 0.000 0.997 76 E CA 1.306 57.706 56.400 0.000 0.000 0.801 76 E CB 0.103 29.803 29.700 -0.000 0.000 0.746 76 E HN 0.021 nan 8.360 nan 0.000 0.450 77 V N 1.258 121.173 119.914 0.001 0.000 2.282 77 V HA -0.338 3.783 4.120 0.000 0.000 0.249 77 V C 2.427 178.523 176.094 0.004 0.000 1.057 77 V CA 1.982 64.283 62.300 0.002 0.000 1.032 77 V CB -0.918 30.906 31.823 0.002 0.000 0.645 77 V HN 0.484 nan 8.190 nan 0.000 0.447 78 A N 0.653 123.475 122.820 0.003 0.000 1.845 78 A HA -0.238 4.082 4.320 0.000 0.000 0.215 78 A C 2.592 180.181 177.584 0.008 0.000 1.195 78 A CA 2.709 54.749 52.037 0.005 0.000 0.616 78 A CB -0.981 18.021 19.000 0.003 0.000 0.832 78 A HN 0.691 nan 8.150 nan 0.000 0.443 79 S N 0.002 115.706 115.700 0.007 0.000 2.348 79 S HA -0.219 4.251 4.470 0.000 0.000 0.221 79 S C 1.916 176.522 174.600 0.009 0.000 1.033 79 S CA 1.816 60.022 58.200 0.009 0.000 1.010 79 S CB -0.437 62.766 63.200 0.006 0.000 0.891 79 S HN 0.423 nan 8.310 nan 0.000 0.442 80 K N 1.449 121.853 120.400 0.007 0.000 2.218 80 K HA -0.031 4.289 4.320 0.000 0.000 0.205 80 K C 1.923 178.528 176.600 0.008 0.000 1.046 80 K CA 1.961 58.252 56.287 0.007 0.000 0.933 80 K CB -1.143 31.360 32.500 0.005 0.000 0.728 80 K HN 0.517 nan 8.250 nan 0.000 0.454 81 T N -0.100 114.459 114.554 0.008 0.000 2.942 81 T HA -0.045 4.305 4.350 0.000 0.000 0.265 81 T C 1.471 176.178 174.700 0.011 0.000 1.062 81 T CA 1.238 63.343 62.100 0.009 0.000 1.139 81 T CB -0.337 68.535 68.868 0.008 0.000 0.883 81 T HN 0.378 nan 8.240 nan 0.000 0.468 82 N N 1.342 120.050 118.700 0.015 0.000 2.244 82 N HA -0.101 4.639 4.740 0.000 0.000 0.183 82 N C 1.341 176.861 175.510 0.018 0.000 1.016 82 N CA 1.151 54.213 53.050 0.021 0.000 0.866 82 N CB -0.133 38.371 38.487 0.028 0.000 0.980 82 N HN 0.189 nan 8.380 nan 0.000 0.430 83 D N -0.606 119.803 120.400 0.015 0.000 2.103 83 D HA -0.058 4.582 4.640 0.000 0.000 0.199 83 D C 1.801 178.109 176.300 0.013 0.000 0.978 83 D CA 0.856 54.865 54.000 0.014 0.000 0.829 83 D CB -0.318 40.489 40.800 0.012 0.000 0.981 83 D HN 0.098 nan 8.370 nan 0.000 0.464 84 V N 0.132 120.052 119.914 0.011 0.000 3.041 84 V HA 0.068 4.188 4.120 0.000 0.000 0.260 84 V C 1.732 177.831 176.094 0.008 0.000 1.105 84 V CA 1.504 63.810 62.300 0.010 0.000 1.125 84 V CB 0.034 31.861 31.823 0.008 0.000 0.730 84 V HN 0.256 nan 8.190 nan 0.000 0.479 85 A N -1.972 120.852 122.820 0.008 0.000 2.533 85 A HA 0.512 4.832 4.320 0.000 0.000 0.180 85 A C 1.760 179.346 177.584 0.003 0.000 1.566 85 A CA 0.980 53.019 52.037 0.005 0.000 1.153 85 A CB 0.437 19.439 19.000 0.003 0.000 1.462 85 A HN 1.036 nan 8.150 nan 0.000 0.523 86 G N -0.483 108.322 108.800 0.007 0.000 2.212 86 G HA2 -0.245 3.716 3.960 0.000 0.000 0.266 86 G HA3 -0.245 3.716 3.960 0.000 0.000 0.266 86 G C -0.049 174.854 174.900 0.005 0.000 0.978 86 G CA 1.022 46.126 45.100 0.006 0.000 0.632 86 G HN 0.978 nan 8.290 nan 0.000 0.537 87 D N -2.335 118.067 120.400 0.004 0.000 2.583 87 D HA 0.588 5.229 4.640 0.000 0.000 0.248 87 D C 0.774 177.077 176.300 0.005 0.000 1.209 87 D CA 1.015 55.017 54.000 0.004 0.000 0.848 87 D CB 0.734 41.528 40.800 -0.010 0.000 1.431 87 D HN 1.364 nan 8.370 nan 0.000 0.436 88 G N 0.586 109.389 108.800 0.005 0.000 2.132 88 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 88 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 88 G C 0.901 175.805 174.900 0.007 0.000 1.000 88 G CA 1.107 46.208 45.100 0.003 0.000 0.693 88 G HN 0.744 nan 8.290 nan 0.000 0.515 89 T N -2.661 111.900 114.554 0.012 0.000 2.737 89 T HA -0.078 4.272 4.350 0.000 0.000 0.265 89 T C 2.259 176.964 174.700 0.008 0.000 1.038 89 T CA 2.333 64.441 62.100 0.012 0.000 1.144 89 T CB -0.574 68.305 68.868 0.019 0.000 0.866 89 T HN 0.284 nan 8.240 nan 0.000 0.434 90 T N 2.217 116.776 114.554 0.008 0.000 2.652 90 T HA -0.132 4.218 4.350 0.000 0.000 0.267 90 T C 2.259 176.960 174.700 0.002 0.000 1.039 90 T CA 1.971 64.074 62.100 0.004 0.000 1.153 90 T CB -1.114 67.756 68.868 0.003 0.000 0.863 90 T HN 0.488 nan 8.240 nan 0.000 0.428 91 T N 1.825 116.380 114.554 0.001 0.000 2.737 91 T HA -0.098 4.252 4.350 0.000 0.000 0.269 91 T C 2.289 176.990 174.700 0.001 0.000 1.040 91 T CA 1.237 63.337 62.100 0.000 0.000 1.142 91 T CB -0.480 68.386 68.868 -0.002 0.000 0.861 91 T HN 0.461 nan 8.240 nan 0.000 0.456 92 A N 1.116 123.937 122.820 0.002 0.000 1.929 92 A HA -0.052 4.268 4.320 0.000 0.000 0.216 92 A C 2.541 180.127 177.584 0.003 0.000 1.176 92 A CA 1.796 53.835 52.037 0.003 0.000 0.628 92 A CB -1.030 17.972 19.000 0.004 0.000 0.816 92 A HN 0.488 nan 8.150 nan 0.000 0.444 93 T N -0.063 114.492 114.554 0.002 0.000 2.622 93 T HA -0.155 4.195 4.350 0.000 0.000 0.266 93 T C 1.884 176.585 174.700 0.002 0.000 1.047 93 T CA 1.693 63.794 62.100 0.002 0.000 1.159 93 T CB -0.723 68.146 68.868 0.001 0.000 0.863 93 T HN 0.115 nan 8.240 nan 0.000 0.422 94 V N 1.781 121.696 119.914 0.002 0.000 2.231 94 V HA -0.200 3.921 4.120 0.000 0.000 0.248 94 V C 2.587 178.683 176.094 0.003 0.000 1.054 94 V CA 1.792 64.094 62.300 0.003 0.000 1.015 94 V CB -0.840 30.985 31.823 0.003 0.000 0.638 94 V HN 0.423 nan 8.190 nan 0.000 0.444 95 L N -0.197 121.028 121.223 0.003 0.000 2.187 95 L HA -0.205 4.135 4.340 0.000 0.000 0.213 95 L C 2.589 179.461 176.870 0.003 0.000 1.100 95 L CA 1.480 56.322 54.840 0.004 0.000 0.765 95 L CB -0.765 41.296 42.059 0.003 0.000 0.904 95 L HN 0.386 nan 8.230 nan 0.000 0.437 96 A N -0.527 122.295 122.820 0.003 0.000 1.854 96 A HA -0.257 4.063 4.320 0.000 0.000 0.214 96 A C 2.267 179.853 177.584 0.003 0.000 1.192 96 A CA 1.592 53.630 52.037 0.003 0.000 0.611 96 A CB -0.605 18.396 19.000 0.002 0.000 0.832 96 A HN 0.442 nan 8.150 nan 0.000 0.442 97 Q N -0.376 119.425 119.800 0.002 0.000 2.062 97 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 97 Q C 2.205 178.207 176.000 0.003 0.000 0.996 97 Q CA 2.248 58.052 55.803 0.002 0.000 0.859 97 Q CB -0.430 28.309 28.738 0.002 0.000 0.920 97 Q HN 0.593 nan 8.270 nan 0.000 0.415 98 A N 0.914 123.736 122.820 0.004 0.000 1.859 98 A HA -0.240 4.080 4.320 0.000 0.000 0.217 98 A C 2.043 179.630 177.584 0.005 0.000 1.198 98 A CA 1.913 53.953 52.037 0.005 0.000 0.629 98 A CB -0.993 18.010 19.000 0.005 0.000 0.830 98 A HN 0.553 nan 8.150 nan 0.000 0.446 99 I N -0.381 120.191 120.570 0.005 0.000 2.264 99 I HA -0.229 3.941 4.170 0.000 0.000 0.248 99 I C 2.322 178.442 176.117 0.005 0.000 1.111 99 I CA 1.200 62.503 61.300 0.005 0.000 1.382 99 I CB -0.376 37.627 38.000 0.004 0.000 1.060 99 I HN 0.181 nan 8.210 nan 0.000 0.418 100 V N 1.832 121.748 119.914 0.004 0.000 2.307 100 V HA -0.265 3.855 4.120 0.000 0.000 0.245 100 V C 2.661 178.758 176.094 0.005 0.000 1.045 100 V CA 2.313 64.615 62.300 0.004 0.000 1.024 100 V CB -0.891 30.934 31.823 0.003 0.000 0.651 100 V HN 0.530 nan 8.190 nan 0.000 0.449 101 R N 1.005 121.508 120.500 0.005 0.000 2.061 101 R HA -0.193 4.147 4.340 0.000 0.000 0.230 101 R C 2.152 178.456 176.300 0.006 0.000 1.140 101 R CA 1.961 58.064 56.100 0.005 0.000 0.940 101 R CB -0.790 29.513 30.300 0.005 0.000 0.839 101 R HN 0.409 nan 8.270 nan 0.000 0.429 102 E N 0.922 121.125 120.200 0.006 0.000 2.219 102 E HA -0.119 4.231 4.350 0.000 0.000 0.198 102 E C 1.846 178.450 176.600 0.006 0.000 0.998 102 E CA 1.882 58.285 56.400 0.006 0.000 0.818 102 E CB -0.535 29.168 29.700 0.006 0.000 0.741 102 E HN 0.579 nan 8.360 nan 0.000 0.477 103 G N 0.004 108.808 108.800 0.006 0.000 2.404 103 G HA2 -0.146 3.814 3.960 0.000 0.000 0.213 103 G HA3 -0.146 3.814 3.960 0.000 0.000 0.213 103 G C 1.569 176.474 174.900 0.007 0.000 1.189 103 G CA 0.467 45.571 45.100 0.007 0.000 0.796 103 G HN 0.292 nan 8.290 nan 0.000 0.532 104 L N 0.428 121.656 121.223 0.007 0.000 2.127 104 L HA -0.098 4.242 4.340 0.000 0.000 0.211 104 L C 2.826 179.701 176.870 0.009 0.000 1.089 104 L CA 1.377 56.222 54.840 0.008 0.000 0.757 104 L CB -0.255 41.809 42.059 0.008 0.000 0.899 104 L HN 0.255 nan 8.230 nan 0.000 0.434 105 K N 0.382 120.787 120.400 0.008 0.000 1.985 105 K HA -0.194 4.126 4.320 0.000 0.000 0.210 105 K C 1.848 178.453 176.600 0.008 0.000 1.047 105 K CA 1.621 57.913 56.287 0.008 0.000 0.932 105 K CB -0.058 32.446 32.500 0.007 0.000 0.716 105 K HN 0.317 nan 8.250 nan 0.000 0.439 106 N N 0.717 119.422 118.700 0.008 0.000 2.272 106 N HA -0.140 4.600 4.740 0.000 0.000 0.185 106 N C 1.823 177.339 175.510 0.009 0.000 1.014 106 N CA 1.135 54.190 53.050 0.008 0.000 0.870 106 N CB -0.153 38.339 38.487 0.007 0.000 0.975 106 N HN 0.072 nan 8.380 nan 0.000 0.433 107 V N 1.435 121.355 119.914 0.010 0.000 2.379 107 V HA -0.123 3.998 4.120 0.000 0.000 0.245 107 V C 2.473 178.575 176.094 0.013 0.000 1.044 107 V CA 1.608 63.915 62.300 0.012 0.000 1.036 107 V CB -0.846 30.985 31.823 0.013 0.000 0.664 107 V HN 0.255 nan 8.190 nan 0.000 0.453 108 A N 0.181 123.009 122.820 0.012 0.000 1.972 108 A HA -0.019 4.301 4.320 0.000 0.000 0.219 108 A C 2.193 179.783 177.584 0.011 0.000 1.169 108 A CA 1.645 53.689 52.037 0.013 0.000 0.635 108 A CB -0.570 18.437 19.000 0.012 0.000 0.810 108 A HN 0.587 nan 8.150 nan 0.000 0.446 109 A N -1.656 121.169 122.820 0.009 0.000 2.252 109 A HA 0.403 4.723 4.320 0.000 0.000 0.207 109 A C 1.729 179.318 177.584 0.008 0.000 1.194 109 A CA 1.177 53.219 52.037 0.008 0.000 0.809 109 A CB -1.096 17.908 19.000 0.007 0.000 0.814 109 A HN 1.857 nan 8.150 nan 0.000 0.482 110 G N -2.146 106.660 108.800 0.010 0.000 2.175 110 G HA2 0.076 4.036 3.960 0.000 0.000 0.244 110 G HA3 0.076 4.036 3.960 0.000 0.000 0.244 110 G C 0.495 175.401 174.900 0.010 0.000 0.982 110 G CA 0.232 45.338 45.100 0.010 0.000 0.641 110 G HN 1.627 nan 8.290 nan 0.000 0.527 111 A N -0.044 122.781 122.820 0.009 0.000 2.483 111 A HA 0.526 4.846 4.320 0.000 0.000 0.238 111 A C 0.574 178.164 177.584 0.010 0.000 1.070 111 A CA 0.680 52.722 52.037 0.009 0.000 0.770 111 A CB 0.212 19.216 19.000 0.008 0.000 1.008 111 A HN 1.129 nan 8.150 nan 0.000 0.497 112 N N 2.543 121.248 118.700 0.009 0.000 2.405 112 N HA 0.189 4.929 4.740 0.000 0.000 0.260 112 N C -1.201 174.315 175.510 0.010 0.000 1.152 112 N CA -1.859 51.197 53.050 0.010 0.000 0.948 112 N CB 0.897 39.389 38.487 0.009 0.000 1.111 112 N HN 0.292 nan 8.380 nan 0.000 0.485 113 P HA -0.191 nan 4.420 nan 0.000 0.216 113 P C 1.363 178.668 177.300 0.008 0.000 1.150 113 P CA 1.218 64.323 63.100 0.009 0.000 0.837 113 P CB 0.315 32.021 31.700 0.010 0.000 0.786 114 L N -0.328 120.900 121.223 0.008 0.000 2.012 114 L HA -0.174 4.166 4.340 0.000 0.000 0.210 114 L C 2.867 179.741 176.870 0.007 0.000 1.073 114 L CA 1.944 56.788 54.840 0.007 0.000 0.748 114 L CB -1.481 40.583 42.059 0.008 0.000 0.891 114 L HN -0.032 nan 8.230 nan 0.000 0.431 115 A N 0.062 122.886 122.820 0.007 0.000 1.930 115 A HA -0.128 4.192 4.320 0.000 0.000 0.217 115 A C 2.283 179.871 177.584 0.006 0.000 1.175 115 A CA 1.201 53.242 52.037 0.006 0.000 0.627 115 A CB -0.641 18.363 19.000 0.006 0.000 0.815 115 A HN 0.354 nan 8.150 nan 0.000 0.443 116 L N -0.727 120.500 121.223 0.007 0.000 2.079 116 L HA -0.240 4.101 4.340 0.000 0.000 0.210 116 L C 2.643 179.517 176.870 0.006 0.000 1.081 116 L CA 1.998 56.842 54.840 0.006 0.000 0.752 116 L CB -0.449 41.615 42.059 0.007 0.000 0.896 116 L HN 0.464 nan 8.230 nan 0.000 0.433 117 K N 0.234 120.637 120.400 0.006 0.000 1.985 117 K HA -0.187 4.133 4.320 0.000 0.000 0.210 117 K C 2.301 178.904 176.600 0.005 0.000 1.047 117 K CA 1.349 57.640 56.287 0.005 0.000 0.932 117 K CB -0.022 32.481 32.500 0.005 0.000 0.716 117 K HN 0.157 nan 8.250 nan 0.000 0.439 118 R N -0.460 120.043 120.500 0.005 0.000 2.113 118 R HA -0.172 4.168 4.340 0.000 0.000 0.244 118 R C 2.440 178.743 176.300 0.005 0.000 1.142 118 R CA 1.641 57.744 56.100 0.005 0.000 0.953 118 R CB -0.744 29.559 30.300 0.005 0.000 0.860 118 R HN 0.419 nan 8.270 nan 0.000 0.438 119 G N 1.176 109.979 108.800 0.006 0.000 2.421 119 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 119 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 119 G C 1.490 176.393 174.900 0.006 0.000 1.171 119 G CA 0.680 45.783 45.100 0.006 0.000 0.775 119 G HN 0.185 nan 8.290 nan 0.000 0.543 120 I N 0.523 121.097 120.570 0.006 0.000 2.208 120 I HA -0.168 4.002 4.170 0.000 0.000 0.245 120 I C 2.773 178.893 176.117 0.005 0.000 1.097 120 I CA 1.319 62.622 61.300 0.006 0.000 1.363 120 I CB -0.327 37.676 38.000 0.005 0.000 1.051 120 I HN 0.273 nan 8.210 nan 0.000 0.413 121 E N 1.157 121.360 120.200 0.005 0.000 2.023 121 E HA -0.247 4.103 4.350 0.000 0.000 0.196 121 E C 2.199 178.802 176.600 0.005 0.000 1.003 121 E CA 1.417 57.820 56.400 0.005 0.000 0.809 121 E CB -0.085 29.618 29.700 0.005 0.000 0.755 121 E HN 0.424 nan 8.360 nan 0.000 0.449 122 K N 0.538 120.941 120.400 0.005 0.000 2.074 122 K HA -0.192 4.128 4.320 0.000 0.000 0.209 122 K C 2.261 178.865 176.600 0.006 0.000 1.048 122 K CA 1.232 57.523 56.287 0.006 0.000 0.926 122 K CB -0.272 32.231 32.500 0.005 0.000 0.713 122 K HN 0.085 nan 8.250 nan 0.000 0.444 123 A N 1.286 124.110 122.820 0.006 0.000 1.883 123 A HA -0.148 4.172 4.320 0.000 0.000 0.217 123 A C 2.463 180.051 177.584 0.007 0.000 1.186 123 A CA 1.721 53.762 52.037 0.007 0.000 0.624 123 A CB -0.793 18.211 19.000 0.007 0.000 0.822 123 A HN 0.092 nan 8.150 nan 0.000 0.444 124 V N 0.112 120.029 119.914 0.006 0.000 2.343 124 V HA -0.285 3.835 4.120 0.000 0.000 0.247 124 V C 2.383 178.480 176.094 0.006 0.000 1.051 124 V CA 2.258 64.561 62.300 0.006 0.000 1.036 124 V CB -0.978 30.849 31.823 0.005 0.000 0.654 124 V HN 0.628 nan 8.190 nan 0.000 0.451 125 E N 0.537 120.741 120.200 0.006 0.000 2.033 125 E HA -0.276 4.074 4.350 0.000 0.000 0.199 125 E C 2.396 179.000 176.600 0.006 0.000 1.011 125 E CA 1.526 57.930 56.400 0.006 0.000 0.815 125 E CB -0.442 29.261 29.700 0.006 0.000 0.755 125 E HN 0.580 nan 8.360 nan 0.000 0.451 126 A N 1.553 124.377 122.820 0.007 0.000 1.892 126 A HA -0.250 4.070 4.320 0.000 0.000 0.218 126 A C 2.419 180.008 177.584 0.008 0.000 1.188 126 A CA 2.235 54.277 52.037 0.007 0.000 0.631 126 A CB -0.874 18.130 19.000 0.007 0.000 0.822 126 A HN 0.335 nan 8.150 nan 0.000 0.447 127 A N -0.734 122.091 122.820 0.008 0.000 1.877 127 A HA -0.016 4.304 4.320 0.000 0.000 0.216 127 A C 2.256 179.844 177.584 0.008 0.000 1.186 127 A CA 1.925 53.967 52.037 0.008 0.000 0.620 127 A CB -1.016 17.988 19.000 0.008 0.000 0.822 127 A HN 0.469 nan 8.150 nan 0.000 0.443 128 V N -0.013 119.905 119.914 0.007 0.000 2.295 128 V HA -0.286 3.834 4.120 0.000 0.000 0.246 128 V C 2.498 178.596 176.094 0.006 0.000 1.049 128 V CA 2.298 64.602 62.300 0.006 0.000 1.024 128 V CB -0.839 30.988 31.823 0.006 0.000 0.648 128 V HN 0.753 nan 8.190 nan 0.000 0.447 129 E N 0.340 120.544 120.200 0.007 0.000 2.097 129 E HA -0.341 4.010 4.350 0.000 0.000 0.196 129 E C 2.184 178.789 176.600 0.008 0.000 1.000 129 E CA 1.845 58.250 56.400 0.007 0.000 0.804 129 E CB -0.050 29.654 29.700 0.007 0.000 0.740 129 E HN 0.483 nan 8.360 nan 0.000 0.454 130 K N 0.616 121.022 120.400 0.009 0.000 2.211 130 K HA -0.071 4.249 4.320 0.000 0.000 0.203 130 K C 1.828 178.434 176.600 0.010 0.000 1.050 130 K CA 0.965 57.258 56.287 0.010 0.000 0.945 130 K CB -0.148 32.359 32.500 0.012 0.000 0.732 130 K HN 0.202 nan 8.250 nan 0.000 0.451 131 I N 0.500 121.075 120.570 0.008 0.000 2.202 131 I HA -0.293 3.877 4.170 0.000 0.000 0.242 131 I C 2.057 178.178 176.117 0.007 0.000 1.091 131 I CA 1.338 62.642 61.300 0.007 0.000 1.368 131 I CB -0.281 37.722 38.000 0.005 0.000 1.058 131 I HN 0.134 nan 8.210 nan 0.000 0.410 132 K N 1.297 121.701 120.400 0.006 0.000 1.991 132 K HA -0.156 4.165 4.320 0.000 0.000 0.212 132 K C 2.302 178.906 176.600 0.007 0.000 1.049 132 K CA 1.629 57.920 56.287 0.006 0.000 0.932 132 K CB -0.459 32.044 32.500 0.006 0.000 0.717 132 K HN 0.284 nan 8.250 nan 0.000 0.441 133 A N 1.245 124.070 122.820 0.008 0.000 2.042 133 A HA -0.173 4.147 4.320 0.000 0.000 0.222 133 A C 1.887 179.477 177.584 0.010 0.000 1.167 133 A CA 1.539 53.581 52.037 0.009 0.000 0.649 133 A CB -0.598 18.407 19.000 0.009 0.000 0.809 133 A HN 0.246 nan 8.150 nan 0.000 0.457 134 L N -1.292 119.937 121.223 0.010 0.000 2.640 134 L HA 0.294 4.634 4.340 0.000 0.000 0.230 134 L C 1.123 177.998 176.870 0.009 0.000 1.123 134 L CA -0.127 54.720 54.840 0.011 0.000 0.900 134 L CB -0.117 41.950 42.059 0.014 0.000 1.146 134 L HN 0.338 nan 8.230 nan 0.000 0.484 135 A N 1.059 123.883 122.820 0.007 0.000 2.425 135 A HA 0.498 4.818 4.320 0.000 0.000 0.249 135 A C -0.243 177.344 177.584 0.005 0.000 1.084 135 A CA 0.188 52.228 52.037 0.005 0.000 0.781 135 A CB 0.226 19.228 19.000 0.004 0.000 1.019 135 A HN 0.198 nan 8.150 nan 0.000 0.490 136 I N 3.082 123.654 120.570 0.004 0.000 2.466 136 I HA 0.289 4.459 4.170 0.000 0.000 0.289 136 I C -2.383 173.736 176.117 0.003 0.000 1.026 136 I CA -2.255 59.047 61.300 0.004 0.000 1.078 136 I CB 2.625 40.627 38.000 0.004 0.000 1.249 136 I HN 0.427 nan 8.210 nan 0.000 0.429 137 P HA 0.050 nan 4.420 nan 0.000 0.268 137 P C -0.700 176.602 177.300 0.003 0.000 1.204 137 P CA -0.171 62.931 63.100 0.003 0.000 0.768 137 P CB 0.510 32.213 31.700 0.004 0.000 0.842 138 V N 3.943 123.859 119.914 0.002 0.000 2.555 138 V HA 0.083 4.203 4.120 0.000 0.000 0.286 138 V C 1.071 177.167 176.094 0.004 0.000 1.044 138 V CA 0.663 62.964 62.300 0.002 0.000 1.026 138 V CB 0.204 32.028 31.823 0.002 0.000 0.981 138 V HN 0.634 nan 8.190 nan 0.000 0.480 139 E N 2.476 122.679 120.200 0.004 0.000 2.846 139 E HA 0.189 4.539 4.350 0.000 0.000 0.211 139 E C -0.652 175.952 176.600 0.006 0.000 0.975 139 E CA -0.119 56.284 56.400 0.005 0.000 1.211 139 E CB 0.799 30.502 29.700 0.004 0.000 1.052 139 E HN 1.004 nan 8.360 nan 0.000 0.487 140 D N -1.021 119.383 120.400 0.006 0.000 2.710 140 D HA 0.041 4.681 4.640 0.000 0.000 0.276 140 D C 0.443 176.748 176.300 0.009 0.000 1.267 140 D CA -0.707 53.297 54.000 0.007 0.000 0.772 140 D CB 0.945 41.748 40.800 0.006 0.000 1.299 140 D HN -0.233 nan 8.370 nan 0.000 0.421 141 R N 0.596 121.103 120.500 0.011 0.000 2.133 141 R HA -0.186 4.154 4.340 0.000 0.000 0.247 141 R C 1.796 178.102 176.300 0.011 0.000 1.151 141 R CA 1.819 57.928 56.100 0.015 0.000 0.971 141 R CB -0.275 30.035 30.300 0.017 0.000 0.866 141 R HN 0.578 nan 8.270 nan 0.000 0.447 142 K N -0.360 120.044 120.400 0.007 0.000 1.984 142 K HA -0.080 4.240 4.320 0.000 0.000 0.209 142 K C 1.991 178.591 176.600 -0.000 0.000 1.046 142 K CA 1.328 57.617 56.287 0.002 0.000 0.934 142 K CB -0.250 32.251 32.500 0.001 0.000 0.717 142 K HN 0.157 nan 8.250 nan 0.000 0.438 143 A N 1.603 124.423 122.820 -0.000 0.000 1.971 143 A HA -0.218 4.102 4.320 0.000 0.000 0.222 143 A C 2.084 179.666 177.584 -0.003 0.000 1.182 143 A CA 1.785 53.820 52.037 -0.002 0.000 0.649 143 A CB -0.648 18.352 19.000 -0.000 0.000 0.818 143 A HN 0.417 nan 8.150 nan 0.000 0.458 144 I N -1.480 119.090 120.570 0.001 0.000 2.339 144 I HA -0.160 4.010 4.170 0.000 0.000 0.245 144 I C 2.519 178.635 176.117 -0.002 0.000 1.096 144 I CA 1.412 62.713 61.300 0.001 0.000 1.408 144 I CB -0.472 37.533 38.000 0.008 0.000 1.092 144 I HN 0.553 nan 8.210 nan 0.000 0.423 145 E N 1.371 121.571 120.200 0.001 0.000 2.171 145 E HA -0.262 4.088 4.350 0.000 0.000 0.197 145 E C 1.810 178.401 176.600 -0.016 0.000 0.997 145 E CA 1.475 57.873 56.400 -0.003 0.000 0.810 145 E CB 0.144 29.844 29.700 0.001 0.000 0.738 145 E HN 0.510 nan 8.360 nan 0.000 0.467 146 E N -0.066 120.124 120.200 -0.017 0.000 1.999 146 E HA -0.162 4.188 4.350 0.000 0.000 0.194 146 E C 2.254 178.836 176.600 -0.030 0.000 0.995 146 E CA 1.300 57.685 56.400 -0.025 0.000 0.825 146 E CB -0.205 29.482 29.700 -0.022 0.000 0.777 146 E HN 0.090 nan 8.360 nan 0.000 0.459 147 V N 1.772 121.671 119.914 -0.025 0.000 2.277 147 V HA -0.386 3.734 4.120 0.000 0.000 0.255 147 V C 2.343 178.416 176.094 -0.034 0.000 1.074 147 V CA 2.278 64.562 62.300 -0.027 0.000 1.058 147 V CB -0.876 30.936 31.823 -0.018 0.000 0.656 147 V HN 0.419 nan 8.190 nan 0.000 0.449 148 A N -0.966 121.835 122.820 -0.032 0.000 1.873 148 A HA -0.198 4.122 4.320 0.000 0.000 0.215 148 A C 2.367 179.910 177.584 -0.069 0.000 1.186 148 A CA 2.325 54.336 52.037 -0.044 0.000 0.616 148 A CB -0.982 18.002 19.000 -0.027 0.000 0.823 148 A HN 0.521 nan 8.150 nan 0.000 0.442 149 T N 0.461 114.978 114.554 -0.061 0.000 2.720 149 T HA -0.137 4.214 4.350 0.000 0.000 0.268 149 T C 1.785 176.438 174.700 -0.078 0.000 1.037 149 T CA 1.578 63.634 62.100 -0.074 0.000 1.144 149 T CB -0.417 68.416 68.868 -0.058 0.000 0.864 149 T HN 0.404 nan 8.240 nan 0.000 0.444 150 I N 0.570 121.101 120.570 -0.066 0.000 2.094 150 I HA -0.187 3.984 4.170 0.000 0.000 0.234 150 I C 2.790 178.867 176.117 -0.066 0.000 1.063 150 I CA 1.109 62.370 61.300 -0.065 0.000 1.328 150 I CB -0.531 37.434 38.000 -0.057 0.000 1.058 150 I HN 0.197 nan 8.210 nan 0.000 0.400 151 S N 0.186 115.850 115.700 -0.060 0.000 2.413 151 S HA -0.275 4.196 4.470 0.000 0.000 0.237 151 S C 1.880 176.436 174.600 -0.074 0.000 1.044 151 S CA 1.847 60.012 58.200 -0.058 0.000 1.024 151 S CB -0.229 62.940 63.200 -0.053 0.000 0.829 151 S HN 0.531 nan 8.310 nan 0.000 0.475 152 A N 0.210 122.968 122.820 -0.103 0.000 2.147 152 A HA 0.310 4.630 4.320 0.000 0.000 0.211 152 A C 0.917 178.428 177.584 -0.121 0.000 1.160 152 A CA 0.822 52.773 52.037 -0.143 0.000 0.781 152 A CB -0.402 18.456 19.000 -0.238 0.000 0.842 152 A HN 0.650 nan 8.150 nan 0.000 0.475 153 N N -0.031 118.610 118.700 -0.098 0.000 2.756 153 N HA -0.149 4.591 4.740 0.000 0.000 0.248 153 N C -1.157 174.297 175.510 -0.093 0.000 1.062 153 N CA 1.110 54.111 53.050 -0.083 0.000 0.696 153 N CB -0.874 37.574 38.487 -0.064 0.000 0.946 153 N HN 0.555 nan 8.380 nan 0.000 0.548 154 D N -2.237 118.097 120.400 -0.110 0.000 2.871 154 D HA 0.242 4.882 4.640 0.000 0.000 0.209 154 D C -2.340 173.896 176.300 -0.106 0.000 1.292 154 D CA -1.195 52.737 54.000 -0.114 0.000 0.869 154 D CB 1.569 42.272 40.800 -0.161 0.000 1.663 154 D HN -0.110 nan 8.370 nan 0.000 0.557 155 P HA -0.019 nan 4.420 nan 0.000 0.215 155 P C 0.992 178.264 177.300 -0.048 0.000 1.157 155 P CA 1.029 64.097 63.100 -0.054 0.000 0.859 155 P CB 0.579 32.256 31.700 -0.038 0.000 0.786 156 E N -0.333 119.841 120.200 -0.045 0.000 2.049 156 E HA -0.157 4.193 4.350 0.000 0.000 0.198 156 E C 2.037 178.626 176.600 -0.019 0.000 1.007 156 E CA 1.338 57.729 56.400 -0.015 0.000 0.809 156 E CB -0.992 28.707 29.700 -0.002 0.000 0.749 156 E HN -0.011 nan 8.360 nan 0.000 0.450 157 V N 1.013 120.840 119.914 -0.145 0.000 2.324 157 V HA -0.243 3.877 4.120 0.000 0.000 0.250 157 V C 2.364 178.400 176.094 -0.096 0.000 1.060 157 V CA 2.111 64.229 62.300 -0.302 0.000 1.042 157 V CB -0.988 30.396 31.823 -0.732 0.000 0.650 157 V HN 0.469 nan 8.190 nan 0.000 0.450 158 G N -1.008 107.737 108.800 -0.092 0.000 2.471 158 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 158 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 158 G C 1.599 176.502 174.900 0.004 0.000 1.125 158 G CA 0.915 45.991 45.100 -0.040 0.000 0.775 158 G HN 0.503 nan 8.290 nan 0.000 0.548 159 K N 0.202 120.612 120.400 0.016 0.000 1.975 159 K HA 0.082 4.402 4.320 0.000 0.000 0.210 159 K C 2.485 179.122 176.600 0.062 0.000 1.041 159 K CA 0.612 56.920 56.287 0.035 0.000 0.942 159 K CB -0.397 32.123 32.500 0.034 0.000 0.729 159 K HN 0.261 nan 8.250 nan 0.000 0.439 160 L N 1.482 122.762 121.223 0.096 0.000 2.051 160 L HA -0.260 4.081 4.340 0.000 0.000 0.214 160 L C 2.553 179.474 176.870 0.085 0.000 1.076 160 L CA 1.045 55.948 54.840 0.105 0.000 0.758 160 L CB -0.661 41.498 42.059 0.166 0.000 0.890 160 L HN 0.341 nan 8.230 nan 0.000 0.433 161 I N 0.127 120.766 120.570 0.114 0.000 2.286 161 I HA -0.242 3.928 4.170 0.000 0.000 0.248 161 I C 2.809 178.955 176.117 0.049 0.000 1.115 161 I CA 1.635 62.982 61.300 0.079 0.000 1.392 161 I CB -1.425 36.622 38.000 0.079 0.000 1.065 161 I HN 0.207 nan 8.210 nan 0.000 0.418 162 A N 0.558 123.406 122.820 0.048 0.000 1.872 162 A HA -0.165 4.155 4.320 0.000 0.000 0.214 162 A C 2.031 179.652 177.584 0.061 0.000 1.187 162 A CA 1.493 53.555 52.037 0.043 0.000 0.614 162 A CB -0.518 18.502 19.000 0.032 0.000 0.826 162 A HN 0.303 nan 8.150 nan 0.000 0.442 163 D N 0.398 120.842 120.400 0.075 0.000 2.108 163 D HA -0.151 4.489 4.640 0.000 0.000 0.190 163 D C 2.321 178.725 176.300 0.174 0.000 0.995 163 D CA 1.884 55.953 54.000 0.115 0.000 0.834 163 D CB -0.666 40.209 40.800 0.125 0.000 0.967 163 D HN 0.379 nan 8.370 nan 0.000 0.446 164 A N 0.987 123.877 122.820 0.117 0.000 1.859 164 A HA -0.247 4.073 4.320 0.000 0.000 0.217 164 A C 2.224 179.880 177.584 0.119 0.000 1.198 164 A CA 2.631 54.707 52.037 0.066 0.000 0.629 164 A CB -0.817 18.094 19.000 -0.149 0.000 0.830 164 A HN 0.226 nan 8.150 nan 0.000 0.446 165 M N 0.117 119.754 119.600 0.062 0.000 2.143 165 M HA -0.223 4.257 4.480 0.000 0.000 0.258 165 M C 1.873 178.217 176.300 0.073 0.000 1.071 165 M CA 2.510 57.842 55.300 0.054 0.000 1.088 165 M CB -0.556 32.065 32.600 0.035 0.000 1.360 165 M HN 0.651 nan 8.290 nan 0.000 0.404 166 E N 0.013 120.264 120.200 0.085 0.000 2.017 166 E HA -0.211 4.139 4.350 0.000 0.000 0.193 166 E C 0.731 177.377 176.600 0.078 0.000 0.997 166 E CA 1.302 57.743 56.400 0.069 0.000 0.804 166 E CB -0.103 29.634 29.700 0.061 0.000 0.757 166 E HN 0.518 nan 8.360 nan 0.000 0.448 167 K N 0.066 120.545 120.400 0.131 0.000 2.968 167 K HA 0.099 4.420 4.320 0.000 0.000 0.249 167 K C -0.094 176.611 176.600 0.175 0.000 1.062 167 K CA -0.154 56.185 56.287 0.087 0.000 1.215 167 K CB 0.840 33.306 32.500 -0.057 0.000 1.097 167 K HN 0.020 nan 8.250 nan 0.000 0.462 168 V N -1.051 118.948 119.914 0.141 0.000 3.777 168 V HA 0.134 4.254 4.120 0.000 0.000 0.285 168 V C 0.390 176.523 176.094 0.065 0.000 1.668 168 V CA -0.086 62.288 62.300 0.124 0.000 1.178 168 V CB 0.543 32.452 31.823 0.143 0.000 0.962 168 V HN 0.567 nan 8.190 nan 0.000 0.411 169 G N 2.490 111.321 108.800 0.052 0.000 2.801 169 G HA2 -0.267 3.693 3.960 0.000 0.000 0.686 169 G HA3 -0.267 3.693 3.960 0.000 0.000 0.686 169 G C 0.517 175.434 174.900 0.028 0.000 1.507 169 G CA 0.348 45.467 45.100 0.032 0.000 0.980 169 G HN 0.698 nan 8.290 nan 0.000 0.589 170 K N -0.295 120.117 120.400 0.020 0.000 2.360 170 K HA -0.018 4.302 4.320 0.000 0.000 0.201 170 K C 1.407 178.014 176.600 0.012 0.000 1.046 170 K CA 1.992 58.288 56.287 0.015 0.000 0.945 170 K CB 0.159 32.666 32.500 0.012 0.000 0.750 170 K HN 0.628 nan 8.250 nan 0.000 0.464 171 E N 1.115 121.323 120.200 0.012 0.000 2.463 171 E HA 0.080 4.430 4.350 0.000 0.000 0.193 171 E C 0.849 177.454 176.600 0.009 0.000 1.041 171 E CA -0.237 56.168 56.400 0.009 0.000 0.879 171 E CB 0.664 30.370 29.700 0.009 0.000 0.997 171 E HN 0.490 nan 8.360 nan 0.000 0.478 172 G N 1.090 109.899 108.800 0.014 0.000 2.485 172 G HA2 0.418 4.378 3.960 0.000 0.000 0.260 172 G HA3 0.418 4.378 3.960 0.000 0.000 0.260 172 G C -0.099 174.801 174.900 -0.001 0.000 1.459 172 G CA -0.365 44.744 45.100 0.014 0.000 1.060 172 G HN 0.070 nan 8.290 nan 0.000 0.546 173 I N -0.030 120.535 120.570 -0.009 0.000 2.610 173 I HA 0.305 4.475 4.170 0.000 0.000 0.289 173 I C -1.006 175.082 176.117 -0.049 0.000 1.163 173 I CA -0.334 60.949 61.300 -0.028 0.000 1.044 173 I CB 2.212 40.191 38.000 -0.035 0.000 1.251 173 I HN 0.213 nan 8.210 nan 0.000 0.424 174 I N 4.835 125.371 120.570 -0.056 0.000 2.530 174 I HA 0.529 4.699 4.170 0.000 0.000 0.297 174 I C -0.301 175.763 176.117 -0.087 0.000 1.011 174 I CA -0.458 60.789 61.300 -0.089 0.000 1.107 174 I CB 2.335 40.289 38.000 -0.077 0.000 1.285 174 I HN 0.402 nan 8.210 nan 0.000 0.436 175 T N 4.252 118.735 114.554 -0.119 0.000 2.893 175 T HA 0.472 4.822 4.350 0.000 0.000 0.293 175 T C -0.663 173.950 174.700 -0.145 0.000 1.027 175 T CA -0.451 61.584 62.100 -0.108 0.000 0.988 175 T CB 2.376 71.186 68.868 -0.097 0.000 1.043 175 T HN 0.198 nan 8.240 nan 0.000 0.461 176 V N 3.242 123.083 119.914 -0.123 0.000 2.370 176 V HA 0.521 4.641 4.120 0.000 0.000 0.283 176 V C 0.037 176.057 176.094 -0.125 0.000 1.023 176 V CA -0.558 61.645 62.300 -0.161 0.000 0.857 176 V CB 1.271 33.025 31.823 -0.115 0.000 0.985 176 V HN 0.837 nan 8.190 nan 0.000 0.443 177 E N 2.253 122.363 120.200 -0.150 0.000 2.378 177 E HA 0.434 4.784 4.350 0.000 0.000 0.265 177 E C -0.921 175.617 176.600 -0.103 0.000 0.932 177 E CA -0.886 55.450 56.400 -0.107 0.000 0.795 177 E CB 2.556 32.196 29.700 -0.101 0.000 1.296 177 E HN 0.715 nan 8.360 nan 0.000 0.438 178 E N 1.469 121.628 120.200 -0.068 0.000 1.936 178 E HA 0.125 4.475 4.350 0.000 0.000 0.267 178 E C -0.356 176.214 176.600 -0.051 0.000 1.076 178 E CA -0.204 56.165 56.400 -0.051 0.000 0.870 178 E CB 0.642 30.325 29.700 -0.030 0.000 1.093 178 E HN 0.396 nan 8.360 nan 0.000 0.411 179 S N 3.522 119.185 115.700 -0.061 0.000 2.611 179 S HA 0.016 4.486 4.470 0.000 0.000 0.252 179 S C 0.965 175.546 174.600 -0.032 0.000 1.369 179 S CA 0.103 58.272 58.200 -0.051 0.000 0.975 179 S CB 0.608 63.776 63.200 -0.054 0.000 0.937 179 S HN 0.508 nan 8.310 nan 0.000 0.584 180 K N 0.166 120.550 120.400 -0.025 0.000 2.436 180 K HA 0.193 4.513 4.320 0.000 0.000 0.198 180 K C 0.992 177.586 176.600 -0.011 0.000 1.174 180 K CA 0.423 56.700 56.287 -0.017 0.000 0.951 180 K CB -0.275 32.215 32.500 -0.016 0.000 1.040 180 K HN 0.722 nan 8.250 nan 0.000 0.536 181 S N 0.355 116.048 115.700 -0.011 0.000 2.655 181 S HA 0.262 4.732 4.470 0.000 0.000 0.265 181 S C 1.440 176.039 174.600 -0.001 0.000 1.240 181 S CA -0.549 57.647 58.200 -0.006 0.000 0.986 181 S CB 0.613 63.809 63.200 -0.006 0.000 0.985 181 S HN 0.067 nan 8.310 nan 0.000 0.562 182 L N -0.351 120.874 121.223 0.003 0.000 2.376 182 L HA 0.184 4.525 4.340 0.000 0.000 0.219 182 L C 1.351 178.229 176.870 0.013 0.000 1.133 182 L CA 0.852 55.698 54.840 0.009 0.000 0.816 182 L CB -0.432 41.632 42.059 0.009 0.000 0.933 182 L HN 0.762 nan 8.230 nan 0.000 0.449 183 E N -0.243 119.963 120.200 0.009 0.000 2.214 183 E HA 0.216 4.566 4.350 0.000 0.000 0.274 183 E C -0.657 175.945 176.600 0.004 0.000 0.977 183 E CA -0.513 55.895 56.400 0.013 0.000 0.827 183 E CB 1.425 31.132 29.700 0.011 0.000 1.130 183 E HN -0.113 nan 8.360 nan 0.000 0.394 184 T N 3.316 117.879 114.554 0.014 0.000 2.889 184 T HA 0.261 4.611 4.350 0.000 0.000 0.291 184 T C -0.675 174.006 174.700 -0.031 0.000 0.995 184 T CA -0.358 61.733 62.100 -0.015 0.000 1.092 184 T CB 0.790 69.680 68.868 0.036 0.000 0.954 184 T HN 0.409 nan 8.240 nan 0.000 0.506 185 E N 1.316 121.470 120.200 -0.076 0.000 2.293 185 E HA 0.490 4.840 4.350 0.000 0.000 0.270 185 E C -1.353 175.179 176.600 -0.115 0.000 0.879 185 E CA -0.989 55.371 56.400 -0.066 0.000 0.756 185 E CB 2.183 31.853 29.700 -0.050 0.000 1.208 185 E HN 0.254 nan 8.360 nan 0.000 0.428 186 L N 2.309 123.476 121.223 -0.093 0.000 2.282 186 L HA 0.490 4.830 4.340 0.000 0.000 0.288 186 L C -1.306 175.477 176.870 -0.145 0.000 1.033 186 L CA -0.109 54.630 54.840 -0.168 0.000 0.807 186 L CB 0.545 42.520 42.059 -0.140 0.000 1.209 186 L HN 0.432 nan 8.230 nan 0.000 0.423 187 K N 4.953 125.206 120.400 -0.244 0.000 2.464 187 K HA 0.542 4.863 4.320 0.000 0.000 0.253 187 K C -1.553 174.913 176.600 -0.224 0.000 0.933 187 K CA -0.457 55.764 56.287 -0.110 0.000 0.801 187 K CB 1.991 34.461 32.500 -0.050 0.000 1.271 187 K HN 0.308 nan 8.250 nan 0.000 0.430 188 F N 0.596 120.521 119.950 -0.042 0.000 2.432 188 F HA 0.393 4.921 4.527 0.000 0.000 0.329 188 F C 0.294 176.066 175.800 -0.048 0.000 1.076 188 F CA -1.098 56.876 58.000 -0.043 0.000 1.018 188 F CB 1.246 40.225 39.000 -0.034 0.000 1.201 188 F HN 0.017 nan 8.300 nan 0.000 0.489 189 V N 1.812 121.802 119.914 0.127 0.000 2.350 189 V HA 0.182 4.302 4.120 0.000 0.000 0.276 189 V C -0.111 176.007 176.094 0.040 0.000 1.028 189 V CA -0.850 61.473 62.300 0.038 0.000 0.860 189 V CB 0.997 32.803 31.823 -0.029 0.000 0.990 189 V HN 0.665 nan 8.190 nan 0.000 0.453 190 E N 3.956 124.170 120.200 0.023 0.000 2.180 190 E HA 0.481 4.831 4.350 0.000 0.000 0.283 190 E C 0.836 177.439 176.600 0.004 0.000 1.061 190 E CA 0.764 57.171 56.400 0.011 0.000 0.861 190 E CB 1.004 30.707 29.700 0.004 0.000 1.056 190 E HN 0.988 nan 8.360 nan 0.000 0.407 191 G N 3.228 112.039 108.800 0.018 0.000 2.542 191 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 191 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 191 G C -1.134 173.805 174.900 0.064 0.000 1.286 191 G CA -0.348 44.780 45.100 0.047 0.000 0.904 191 G HN 0.543 nan 8.290 nan 0.000 0.577 192 Y N 2.046 122.335 120.300 -0.018 0.000 2.342 192 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 192 Y C 0.312 176.165 175.900 -0.078 0.000 1.067 192 Y CA 0.297 58.391 58.100 -0.009 0.000 1.128 192 Y CB 1.785 40.265 38.460 0.033 0.000 1.200 192 Y HN 1.056 nan 8.280 nan 0.000 0.464 193 Q N 4.381 124.017 119.800 -0.274 0.000 2.426 193 Q HA 0.586 4.926 4.340 0.000 0.000 0.278 193 Q C -2.222 173.606 176.000 -0.287 0.000 1.007 193 Q CA -0.820 54.789 55.803 -0.323 0.000 0.850 193 Q CB 1.761 30.347 28.738 -0.254 0.000 1.427 193 Q HN 0.484 nan 8.270 nan 0.000 0.391 194 F N -1.200 118.756 119.950 0.009 0.000 2.613 194 F HA 0.597 5.125 4.527 0.000 0.000 0.314 194 F C -0.652 175.157 175.800 0.014 0.000 1.075 194 F CA -1.315 56.693 58.000 0.013 0.000 0.945 194 F CB 1.389 40.445 39.000 0.093 0.000 1.310 194 F HN 0.488 nan 8.300 nan 0.000 0.467 195 D N 2.554 123.100 120.400 0.244 0.000 2.801 195 D HA 0.122 4.762 4.640 0.000 0.000 0.232 195 D C -0.448 175.974 176.300 0.204 0.000 1.128 195 D CA 0.344 54.429 54.000 0.142 0.000 1.003 195 D CB 0.103 40.950 40.800 0.078 0.000 1.110 195 D HN 0.269 nan 8.370 nan 0.000 0.477 196 K N 0.425 121.014 120.400 0.316 0.000 2.507 196 K HA 0.487 4.807 4.320 0.000 0.000 0.251 196 K C 0.283 177.002 176.600 0.198 0.000 0.943 196 K CA -0.675 55.784 56.287 0.286 0.000 0.794 196 K CB 2.837 35.571 32.500 0.389 0.000 1.188 196 K HN 0.160 nan 8.250 nan 0.000 0.428 197 G N 0.870 109.710 108.800 0.066 0.000 2.671 197 G HA2 0.391 4.351 3.960 0.000 0.000 0.275 197 G HA3 0.391 4.351 3.960 0.000 0.000 0.275 197 G C -0.831 174.110 174.900 0.067 0.000 1.368 197 G CA -0.531 44.533 45.100 -0.059 0.000 1.044 197 G HN 0.465 nan 8.290 nan 0.000 0.543 198 Y N -0.461 119.936 120.300 0.161 0.000 2.569 198 Y HA 0.342 4.892 4.550 0.000 0.000 0.332 198 Y C 1.303 177.307 175.900 0.174 0.000 1.120 198 Y CA -1.545 56.702 58.100 0.245 0.000 1.416 198 Y CB -0.057 38.571 38.460 0.280 0.000 1.210 198 Y HN 0.254 nan 8.280 nan 0.000 0.528 199 I N 1.915 122.741 120.570 0.426 0.000 3.102 199 I HA -0.164 4.006 4.170 0.000 0.000 0.278 199 I C 0.740 176.875 176.117 0.030 0.000 1.316 199 I CA 1.314 62.752 61.300 0.228 0.000 1.425 199 I CB -0.347 37.807 38.000 0.257 0.000 1.073 199 I HN 0.667 nan 8.210 nan 0.000 0.503 200 S N -0.191 115.426 115.700 -0.137 0.000 2.584 200 S HA 0.260 4.730 4.470 0.000 0.000 0.280 200 S C -2.053 172.278 174.600 -0.447 0.000 1.162 200 S CA -0.985 56.998 58.200 -0.362 0.000 0.951 200 S CB 1.589 64.391 63.200 -0.664 0.000 1.108 200 S HN -0.163 nan 8.310 nan 0.000 0.464 201 P HA -0.120 nan 4.420 nan 0.000 0.224 201 P C 0.778 177.758 177.300 -0.532 0.000 1.142 201 P CA 1.083 63.875 63.100 -0.514 0.000 0.778 201 P CB -0.179 31.319 31.700 -0.337 0.000 0.764 202 Y N -1.015 119.060 120.300 -0.374 0.000 2.314 202 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 202 Y C 2.400 178.254 175.900 -0.078 0.000 1.129 202 Y CA 0.740 58.711 58.100 -0.216 0.000 1.201 202 Y CB -1.095 37.255 38.460 -0.183 0.000 0.999 202 Y HN -0.137 nan 8.280 nan 0.000 0.541 203 F N -0.645 119.273 119.950 -0.052 0.000 2.583 203 F HA -0.111 4.416 4.527 0.000 0.000 0.297 203 F C 0.828 176.541 175.800 -0.146 0.000 1.131 203 F CA -0.445 57.510 58.000 -0.076 0.000 1.467 203 F CB -0.348 38.626 39.000 -0.043 0.000 1.097 203 F HN -0.249 nan 8.300 nan 0.000 0.586 204 V N 1.108 120.960 119.914 -0.105 0.000 2.617 204 V HA -0.148 3.972 4.120 0.000 0.000 0.304 204 V C 1.099 177.191 176.094 -0.003 0.000 1.040 204 V CA 0.964 63.192 62.300 -0.121 0.000 1.149 204 V CB 1.098 32.805 31.823 -0.194 0.000 0.914 204 V HN 0.229 nan 8.190 nan 0.000 0.487 205 T N 3.250 117.818 114.554 0.023 0.000 3.021 205 T HA 0.036 4.386 4.350 0.000 0.000 0.245 205 T C 0.872 175.588 174.700 0.025 0.000 1.028 205 T CA 0.407 62.526 62.100 0.032 0.000 1.139 205 T CB -0.030 68.862 68.868 0.040 0.000 0.884 205 T HN 0.588 nan 8.240 nan 0.000 0.457 206 N N 1.716 120.433 118.700 0.029 0.000 2.446 206 N HA 0.225 4.965 4.740 0.000 0.000 0.265 206 N C -2.282 173.240 175.510 0.020 0.000 0.975 206 N CA -2.075 50.990 53.050 0.025 0.000 0.928 206 N CB 2.442 40.948 38.487 0.032 0.000 1.160 206 N HN 0.009 nan 8.380 nan 0.000 0.495 207 P HA 0.056 nan 4.420 nan 0.000 0.241 207 P C 0.193 177.499 177.300 0.010 0.000 1.191 207 P CA 0.872 63.975 63.100 0.005 0.000 0.771 207 P CB 0.713 32.414 31.700 0.002 0.000 0.929 208 E N -0.528 119.681 120.200 0.015 0.000 2.389 208 E HA 0.015 4.365 4.350 0.000 0.000 0.199 208 E C 1.290 177.903 176.600 0.021 0.000 0.978 208 E CA 1.021 57.430 56.400 0.015 0.000 0.912 208 E CB 0.239 29.946 29.700 0.012 0.000 0.907 208 E HN 0.269 nan 8.360 nan 0.000 0.494 209 T N -2.050 112.522 114.554 0.029 0.000 3.084 209 T HA 0.141 4.491 4.350 0.000 0.000 0.270 209 T C 0.780 175.517 174.700 0.063 0.000 1.008 209 T CA -0.399 61.724 62.100 0.038 0.000 0.900 209 T CB 0.270 69.159 68.868 0.034 0.000 1.084 209 T HN -0.109 nan 8.240 nan 0.000 0.538 210 M N 1.246 120.888 119.600 0.070 0.000 2.375 210 M HA -0.163 4.317 4.480 0.000 0.000 0.197 210 M C -0.329 176.103 176.300 0.221 0.000 0.414 210 M CA 0.886 56.258 55.300 0.121 0.000 0.442 210 M CB -2.534 30.147 32.600 0.135 0.000 1.527 210 M HN 0.618 nan 8.290 nan 0.000 0.864 211 E N -0.503 119.790 120.200 0.156 0.000 2.243 211 E HA 0.757 5.107 4.350 0.000 0.000 0.260 211 E C 0.027 176.723 176.600 0.159 0.000 0.985 211 E CA -0.449 56.065 56.400 0.189 0.000 0.858 211 E CB 1.577 31.340 29.700 0.105 0.000 1.210 211 E HN 0.347 nan 8.360 nan 0.000 0.411 212 A N 1.614 124.547 122.820 0.188 0.000 2.431 212 A HA 0.403 4.723 4.320 0.000 0.000 0.318 212 A C -0.775 176.865 177.584 0.095 0.000 1.330 212 A CA -0.571 51.549 52.037 0.138 0.000 0.804 212 A CB 0.231 19.355 19.000 0.207 0.000 1.135 212 A HN 0.270 nan 8.150 nan 0.000 0.483 213 V N 3.539 123.490 119.914 0.061 0.000 2.432 213 V HA 0.364 4.484 4.120 0.000 0.000 0.275 213 V C -0.068 176.043 176.094 0.028 0.000 1.043 213 V CA -0.122 62.201 62.300 0.039 0.000 0.925 213 V CB 1.019 32.860 31.823 0.029 0.000 0.985 213 V HN 0.697 nan 8.190 nan 0.000 0.466 214 L N 4.751 125.986 121.223 0.020 0.000 2.345 214 L HA 0.496 4.836 4.340 0.000 0.000 0.274 214 L C -0.014 176.857 176.870 0.001 0.000 0.999 214 L CA -0.506 54.341 54.840 0.011 0.000 0.849 214 L CB 1.535 43.600 42.059 0.010 0.000 1.220 214 L HN 0.567 nan 8.230 nan 0.000 0.422 215 E N 2.540 122.740 120.200 -0.000 0.000 2.290 215 E HA 0.029 4.379 4.350 0.000 0.000 0.277 215 E C -0.287 176.298 176.600 -0.026 0.000 1.035 215 E CA -0.199 56.194 56.400 -0.011 0.000 0.873 215 E CB 1.068 30.765 29.700 -0.006 0.000 1.029 215 E HN 0.500 nan 8.360 nan 0.000 0.419 216 D N 1.836 122.207 120.400 -0.048 0.000 3.301 216 D HA -0.210 4.431 4.640 0.000 0.000 0.220 216 D C -1.437 174.791 176.300 -0.120 0.000 1.173 216 D CA 0.942 54.886 54.000 -0.092 0.000 0.974 216 D CB -0.476 40.275 40.800 -0.082 0.000 0.853 216 D HN 0.525 nan 8.370 nan 0.000 0.396 217 A N 2.058 124.798 122.820 -0.132 0.000 2.387 217 A HA 0.800 5.120 4.320 0.000 0.000 0.298 217 A C -0.585 176.871 177.584 -0.214 0.000 1.165 217 A CA -0.767 51.210 52.037 -0.100 0.000 0.814 217 A CB 0.879 19.880 19.000 0.003 0.000 1.357 217 A HN 0.211 nan 8.150 nan 0.000 0.443 218 F N -0.265 119.676 119.950 -0.015 0.000 2.399 218 F HA 0.580 5.107 4.527 0.000 0.000 0.334 218 F C -0.074 175.716 175.800 -0.017 0.000 1.097 218 F CA -0.134 57.857 58.000 -0.016 0.000 1.076 218 F CB 1.578 40.568 39.000 -0.017 0.000 1.162 218 F HN 0.194 nan 8.300 nan 0.000 0.495 219 I N 4.045 124.701 120.570 0.144 0.000 2.355 219 I HA 0.239 4.409 4.170 0.000 0.000 0.288 219 I C -0.913 175.247 176.117 0.071 0.000 0.999 219 I CA -0.454 60.894 61.300 0.081 0.000 1.163 219 I CB 1.413 39.435 38.000 0.038 0.000 1.316 219 I HN 0.316 nan 8.210 nan 0.000 0.454 220 L N 8.753 130.006 121.223 0.050 0.000 2.268 220 L HA 0.508 4.848 4.340 0.000 0.000 0.289 220 L C -0.498 176.370 176.870 -0.003 0.000 1.064 220 L CA 0.210 55.062 54.840 0.020 0.000 0.824 220 L CB 0.109 42.174 42.059 0.010 0.000 1.202 220 L HN 0.417 nan 8.230 nan 0.000 0.433 221 I N 6.619 127.174 120.570 -0.026 0.000 2.313 221 I HA 0.239 4.409 4.170 0.000 0.000 0.286 221 I C -0.639 175.435 176.117 -0.071 0.000 1.091 221 I CA -0.516 60.752 61.300 -0.054 0.000 1.216 221 I CB 0.730 38.685 38.000 -0.075 0.000 1.434 221 I HN 0.258 nan 8.210 nan 0.000 0.487 222 V N 5.908 125.787 119.914 -0.058 0.000 2.347 222 V HA 0.147 4.267 4.120 0.000 0.000 0.280 222 V C 1.116 177.171 176.094 -0.065 0.000 1.021 222 V CA -0.455 61.811 62.300 -0.056 0.000 0.847 222 V CB 1.487 33.291 31.823 -0.032 0.000 0.990 222 V HN 0.757 nan 8.190 nan 0.000 0.444 223 E N 5.038 125.195 120.200 -0.071 0.000 2.007 223 E HA -0.162 4.188 4.350 0.000 0.000 0.194 223 E C 1.182 177.746 176.600 -0.060 0.000 0.999 223 E CA 1.219 57.576 56.400 -0.071 0.000 0.811 223 E CB 0.153 29.813 29.700 -0.066 0.000 0.762 223 E HN 0.804 nan 8.360 nan 0.000 0.450 224 K N 0.846 121.221 120.400 -0.041 0.000 2.181 224 K HA 0.076 4.396 4.320 0.000 0.000 0.239 224 K C 0.360 176.940 176.600 -0.034 0.000 1.073 224 K CA -0.278 55.989 56.287 -0.034 0.000 0.839 224 K CB 0.318 32.808 32.500 -0.016 0.000 1.116 224 K HN -0.140 nan 8.250 nan 0.000 0.518 225 K N -0.508 119.876 120.400 -0.027 0.000 2.440 225 K HA 0.318 4.638 4.320 0.000 0.000 0.252 225 K C -0.774 175.821 176.600 -0.007 0.000 1.044 225 K CA -0.703 55.572 56.287 -0.021 0.000 0.962 225 K CB 0.897 33.386 32.500 -0.019 0.000 1.269 225 K HN 0.288 nan 8.250 nan 0.000 0.505 226 V N 1.660 121.575 119.914 0.002 0.000 2.614 226 V HA 0.031 4.151 4.120 0.000 0.000 0.281 226 V C -0.083 176.022 176.094 0.018 0.000 1.031 226 V CA -0.372 61.935 62.300 0.011 0.000 0.899 226 V CB 1.215 33.048 31.823 0.016 0.000 1.037 226 V HN 0.969 nan 8.190 nan 0.000 0.456 227 S N 2.270 117.978 115.700 0.014 0.000 2.653 227 S HA 0.161 4.631 4.470 0.000 0.000 0.259 227 S C 0.485 175.092 174.600 0.013 0.000 1.076 227 S CA -0.007 58.202 58.200 0.015 0.000 1.051 227 S CB 0.143 63.350 63.200 0.011 0.000 0.994 227 S HN 0.635 nan 8.310 nan 0.000 0.552 228 N N 1.985 120.691 118.700 0.010 0.000 2.420 228 N HA 0.343 5.083 4.740 0.000 0.000 0.249 228 N C 1.020 176.534 175.510 0.007 0.000 1.033 228 N CA -0.187 52.867 53.050 0.007 0.000 0.944 228 N CB 1.232 39.722 38.487 0.005 0.000 1.113 228 N HN -0.010 nan 8.380 nan 0.000 0.502 229 V N 4.498 124.416 119.914 0.006 0.000 2.324 229 V HA -0.321 3.799 4.120 0.000 0.000 0.250 229 V C 2.329 178.424 176.094 0.001 0.000 1.060 229 V CA 1.788 64.091 62.300 0.005 0.000 1.042 229 V CB -0.683 31.142 31.823 0.003 0.000 0.650 229 V HN 0.689 nan 8.190 nan 0.000 0.450 230 R N 0.209 120.710 120.500 0.000 0.000 2.171 230 R HA -0.267 4.073 4.340 0.000 0.000 0.232 230 R C 2.310 178.609 176.300 -0.002 0.000 1.116 230 R CA 2.309 58.408 56.100 -0.002 0.000 0.901 230 R CB -0.725 29.574 30.300 -0.001 0.000 0.850 230 R HN 0.598 nan 8.270 nan 0.000 0.431 231 E N 0.557 120.758 120.200 0.001 0.000 2.197 231 E HA -0.265 4.086 4.350 0.000 0.000 0.205 231 E C 2.114 178.714 176.600 0.001 0.000 1.029 231 E CA 1.407 57.809 56.400 0.003 0.000 0.828 231 E CB -0.240 29.464 29.700 0.007 0.000 0.737 231 E HN 0.355 nan 8.360 nan 0.000 0.464 232 L N 0.196 121.419 121.223 -0.001 0.000 2.007 232 L HA -0.189 4.151 4.340 0.000 0.000 0.205 232 L C 2.509 179.371 176.870 -0.012 0.000 1.073 232 L CA 0.780 55.617 54.840 -0.005 0.000 0.744 232 L CB -0.487 41.572 42.059 -0.001 0.000 0.898 232 L HN 0.181 nan 8.230 nan 0.000 0.435 233 L N -0.126 121.091 121.223 -0.012 0.000 2.095 233 L HA -0.294 4.046 4.340 0.000 0.000 0.229 233 L C -0.277 176.579 176.870 -0.023 0.000 1.097 233 L CA 2.049 56.879 54.840 -0.016 0.000 0.813 233 L CB -2.526 39.525 42.059 -0.013 0.000 0.907 233 L HN 0.270 nan 8.230 nan 0.000 0.445 234 P HA -0.271 nan 4.420 nan 0.000 0.214 234 P C 1.848 179.126 177.300 -0.036 0.000 1.169 234 P CA 2.030 65.116 63.100 -0.024 0.000 0.908 234 P CB -0.080 31.610 31.700 -0.016 0.000 0.791 235 I N -1.319 119.229 120.570 -0.037 0.000 2.439 235 I HA -0.131 4.040 4.170 0.000 0.000 0.251 235 I C 2.376 178.447 176.117 -0.077 0.000 1.139 235 I CA 0.745 62.010 61.300 -0.058 0.000 1.438 235 I CB -0.220 37.753 38.000 -0.045 0.000 1.085 235 I HN -0.176 nan 8.210 nan 0.000 0.427 236 L N 0.393 121.582 121.223 -0.057 0.000 2.191 236 L HA -0.197 4.143 4.340 0.000 0.000 0.212 236 L C 2.316 179.147 176.870 -0.064 0.000 1.103 236 L CA 1.283 56.088 54.840 -0.058 0.000 0.769 236 L CB -0.449 41.587 42.059 -0.037 0.000 0.908 236 L HN 0.280 nan 8.230 nan 0.000 0.438 237 E N -0.349 119.816 120.200 -0.057 0.000 2.033 237 E HA -0.199 4.151 4.350 0.000 0.000 0.189 237 E C 2.163 178.719 176.600 -0.074 0.000 0.979 237 E CA 0.811 57.179 56.400 -0.054 0.000 0.802 237 E CB -0.107 29.568 29.700 -0.041 0.000 0.763 237 E HN 0.537 nan 8.360 nan 0.000 0.449 238 Q N 0.662 120.409 119.800 -0.088 0.000 2.112 238 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 238 Q C 2.395 178.289 176.000 -0.176 0.000 0.987 238 Q CA 1.635 57.369 55.803 -0.116 0.000 0.858 238 Q CB -0.237 28.427 28.738 -0.124 0.000 0.905 238 Q HN 0.132 nan 8.270 nan 0.000 0.420 239 V N 0.924 120.709 119.914 -0.214 0.000 2.307 239 V HA -0.234 3.886 4.120 0.000 0.000 0.245 239 V C 2.303 178.303 176.094 -0.157 0.000 1.045 239 V CA 1.669 63.794 62.300 -0.292 0.000 1.024 239 V CB -0.996 30.666 31.823 -0.269 0.000 0.651 239 V HN 0.421 nan 8.190 nan 0.000 0.449 240 A N -0.801 121.962 122.820 -0.097 0.000 1.978 240 A HA -0.302 4.018 4.320 0.000 0.000 0.220 240 A C 2.115 179.674 177.584 -0.042 0.000 1.170 240 A CA 1.938 53.944 52.037 -0.052 0.000 0.636 240 A CB -0.476 18.500 19.000 -0.041 0.000 0.810 240 A HN 0.660 nan 8.150 nan 0.000 0.448 241 Q N -1.156 118.611 119.800 -0.056 0.000 2.435 241 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 241 Q C 1.507 177.490 176.000 -0.029 0.000 0.956 241 Q CA 1.292 57.072 55.803 -0.038 0.000 0.917 241 Q CB -0.048 28.665 28.738 -0.042 0.000 0.997 241 Q HN 0.680 nan 8.270 nan 0.000 0.497 242 T N -1.010 113.517 114.554 -0.045 0.000 3.043 242 T HA 0.048 4.398 4.350 0.000 0.000 0.263 242 T C 1.343 176.076 174.700 0.055 0.000 1.094 242 T CA 0.814 62.916 62.100 0.003 0.000 1.127 242 T CB 0.115 68.960 68.868 -0.039 0.000 0.905 242 T HN 0.556 nan 8.240 nan 0.000 0.490 243 G N 1.705 110.526 108.800 0.034 0.000 2.168 243 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 243 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 243 G C 0.090 175.035 174.900 0.075 0.000 0.977 243 G CA 0.101 45.227 45.100 0.044 0.000 0.659 243 G HN 0.377 nan 8.290 nan 0.000 0.533 244 K N 0.522 121.003 120.400 0.136 0.000 2.118 244 K HA 0.563 4.883 4.320 0.000 0.000 0.254 244 K C -2.330 174.375 176.600 0.175 0.000 0.961 244 K CA -2.203 54.200 56.287 0.193 0.000 0.876 244 K CB 1.264 34.004 32.500 0.400 0.000 1.077 244 K HN 0.019 nan 8.250 nan 0.000 0.440 245 P HA 0.200 nan 4.420 nan 0.000 0.272 245 P C -0.877 176.503 177.300 0.133 0.000 1.240 245 P CA -0.480 62.670 63.100 0.084 0.000 0.791 245 P CB 0.499 32.224 31.700 0.041 0.000 0.978 246 L N 1.667 122.926 121.223 0.060 0.000 2.431 246 L HA 0.641 4.982 4.340 0.000 0.000 0.266 246 L C -1.792 175.075 176.870 -0.005 0.000 0.978 246 L CA -0.799 54.081 54.840 0.066 0.000 0.822 246 L CB 1.928 44.005 42.059 0.030 0.000 1.310 246 L HN 0.125 nan 8.230 nan 0.000 0.409 247 L N 5.700 126.937 121.223 0.023 0.000 2.325 247 L HA 0.671 5.011 4.340 0.000 0.000 0.281 247 L C -1.316 175.562 176.870 0.013 0.000 1.004 247 L CA -0.025 54.816 54.840 0.002 0.000 0.823 247 L CB 1.295 43.378 42.059 0.039 0.000 1.236 247 L HN 0.561 nan 8.230 nan 0.000 0.415 248 I N 6.427 126.990 120.570 -0.012 0.000 2.339 248 I HA 0.395 4.565 4.170 0.000 0.000 0.290 248 I C -0.555 175.582 176.117 0.034 0.000 0.994 248 I CA -0.347 60.957 61.300 0.006 0.000 1.191 248 I CB 1.470 39.465 38.000 -0.009 0.000 1.343 248 I HN 0.510 nan 8.210 nan 0.000 0.458 249 I N 6.313 126.898 120.570 0.025 0.000 2.390 249 I HA 0.634 4.804 4.170 0.000 0.000 0.283 249 I C -0.057 176.045 176.117 -0.026 0.000 1.016 249 I CA -0.143 61.163 61.300 0.011 0.000 1.151 249 I CB 1.378 39.379 38.000 0.002 0.000 1.293 249 I HN 0.655 nan 8.210 nan 0.000 0.458 250 A N 4.313 127.119 122.820 -0.024 0.000 2.566 250 A HA 0.407 4.727 4.320 0.000 0.000 0.292 250 A C 0.802 178.352 177.584 -0.056 0.000 1.112 250 A CA -0.564 51.449 52.037 -0.039 0.000 0.707 250 A CB 1.490 20.481 19.000 -0.015 0.000 1.302 250 A HN 0.776 nan 8.150 nan 0.000 0.409 251 E N -0.318 119.838 120.200 -0.075 0.000 2.197 251 E HA -0.245 4.105 4.350 0.000 0.000 0.205 251 E C 0.073 176.627 176.600 -0.077 0.000 1.029 251 E CA 2.236 58.574 56.400 -0.102 0.000 0.828 251 E CB 0.079 29.720 29.700 -0.099 0.000 0.737 251 E HN 0.671 nan 8.360 nan 0.000 0.464 252 D N -2.846 117.533 120.400 -0.035 0.000 2.798 252 D HA 0.145 4.785 4.640 0.000 0.000 0.265 252 D C -2.034 174.281 176.300 0.024 0.000 1.223 252 D CA -0.469 53.530 54.000 -0.001 0.000 0.743 252 D CB 1.491 42.285 40.800 -0.010 0.000 1.276 252 D HN -0.129 nan 8.370 nan 0.000 0.421 253 V N 2.486 122.434 119.914 0.055 0.000 2.398 253 V HA 0.466 4.586 4.120 0.000 0.000 0.282 253 V C -0.148 175.989 176.094 0.071 0.000 1.014 253 V CA -0.512 61.831 62.300 0.072 0.000 0.838 253 V CB 1.185 33.080 31.823 0.121 0.000 1.018 253 V HN 0.548 nan 8.190 nan 0.000 0.432 254 E N 3.274 123.503 120.200 0.048 0.000 2.428 254 E HA 0.854 5.204 4.350 0.000 0.000 0.259 254 E C 0.579 177.198 176.600 0.032 0.000 0.930 254 E CA -0.350 56.073 56.400 0.039 0.000 0.823 254 E CB 1.868 31.583 29.700 0.026 0.000 1.403 254 E HN 0.856 nan 8.360 nan 0.000 0.415 255 G N 1.295 110.109 108.800 0.024 0.000 2.582 255 G HA2 -0.451 3.509 3.960 0.000 0.000 0.288 255 G HA3 -0.451 3.509 3.960 0.000 0.000 0.288 255 G C 0.770 175.680 174.900 0.018 0.000 1.247 255 G CA 0.905 46.016 45.100 0.018 0.000 0.972 255 G HN 0.875 nan 8.290 nan 0.000 0.557 256 E N 0.275 120.483 120.200 0.013 0.000 2.150 256 E HA 0.166 4.516 4.350 0.000 0.000 0.193 256 E C 2.738 179.349 176.600 0.018 0.000 0.985 256 E CA 1.802 58.209 56.400 0.010 0.000 0.814 256 E CB -0.370 29.333 29.700 0.006 0.000 0.752 256 E HN 1.127 nan 8.360 nan 0.000 0.466 257 A N 1.781 124.615 122.820 0.024 0.000 1.892 257 A HA -0.185 4.135 4.320 0.000 0.000 0.218 257 A C 2.248 179.865 177.584 0.055 0.000 1.188 257 A CA 1.625 53.681 52.037 0.032 0.000 0.631 257 A CB -0.697 18.321 19.000 0.031 0.000 0.822 257 A HN 0.327 nan 8.150 nan 0.000 0.447 258 L N -0.422 120.841 121.223 0.067 0.000 2.005 258 L HA 0.023 4.364 4.340 0.000 0.000 0.207 258 L C 2.723 179.644 176.870 0.085 0.000 1.072 258 L CA 2.225 57.131 54.840 0.109 0.000 0.744 258 L CB -0.926 41.188 42.059 0.091 0.000 0.895 258 L HN 0.348 nan 8.230 nan 0.000 0.433 259 A N -1.295 121.546 122.820 0.034 0.000 1.927 259 A HA -0.288 4.032 4.320 0.000 0.000 0.220 259 A C 2.256 179.843 177.584 0.004 0.000 1.185 259 A CA 2.625 54.661 52.037 -0.002 0.000 0.639 259 A CB -1.396 17.597 19.000 -0.011 0.000 0.820 259 A HN 0.567 nan 8.150 nan 0.000 0.451 260 T N 0.413 114.980 114.554 0.022 0.000 2.595 260 T HA -0.140 4.210 4.350 0.000 0.000 0.264 260 T C 1.836 176.558 174.700 0.037 0.000 1.058 260 T CA 1.598 63.709 62.100 0.018 0.000 1.166 260 T CB -0.510 68.368 68.868 0.016 0.000 0.863 260 T HN 0.386 nan 8.240 nan 0.000 0.415 261 L N 0.858 122.127 121.223 0.076 0.000 2.043 261 L HA -0.161 4.179 4.340 0.000 0.000 0.212 261 L C 2.684 179.666 176.870 0.187 0.000 1.075 261 L CA 1.074 55.978 54.840 0.107 0.000 0.752 261 L CB -0.865 41.278 42.059 0.140 0.000 0.891 261 L HN 0.158 nan 8.230 nan 0.000 0.432 262 V N -0.902 119.144 119.914 0.219 0.000 2.261 262 V HA -0.256 3.864 4.120 0.000 0.000 0.246 262 V C 2.396 178.484 176.094 -0.009 0.000 1.047 262 V CA 1.746 64.125 62.300 0.131 0.000 1.015 262 V CB -0.441 31.318 31.823 -0.107 0.000 0.642 262 V HN 0.216 nan 8.190 nan 0.000 0.446 263 V N 0.697 120.584 119.914 -0.045 0.000 2.261 263 V HA -0.256 3.864 4.120 0.000 0.000 0.246 263 V C 2.292 178.373 176.094 -0.021 0.000 1.047 263 V CA 2.245 64.509 62.300 -0.059 0.000 1.015 263 V CB -0.940 30.853 31.823 -0.051 0.000 0.642 263 V HN 0.579 nan 8.190 nan 0.000 0.446 264 N N 0.034 118.734 118.700 0.000 0.000 2.223 264 N HA -0.171 4.569 4.740 0.000 0.000 0.185 264 N C 1.937 177.455 175.510 0.013 0.000 1.016 264 N CA 1.053 54.104 53.050 0.003 0.000 0.863 264 N CB -0.235 38.253 38.487 0.001 0.000 0.983 264 N HN 0.374 nan 8.380 nan 0.000 0.429 265 K N 1.932 122.354 120.400 0.036 0.000 1.985 265 K HA -0.036 4.284 4.320 0.000 0.000 0.210 265 K C 2.136 178.766 176.600 0.050 0.000 1.047 265 K CA 0.852 57.174 56.287 0.058 0.000 0.932 265 K CB -0.568 32.019 32.500 0.145 0.000 0.716 265 K HN 0.159 nan 8.250 nan 0.000 0.439 266 L N 0.961 122.207 121.223 0.038 0.000 2.187 266 L HA -0.183 4.157 4.340 0.000 0.000 0.213 266 L C 2.691 179.569 176.870 0.013 0.000 1.100 266 L CA 0.850 55.705 54.840 0.024 0.000 0.765 266 L CB -0.339 41.706 42.059 -0.022 0.000 0.904 266 L HN 0.094 nan 8.230 nan 0.000 0.437 267 R N -0.009 120.493 120.500 0.004 0.000 2.064 267 R HA -0.012 4.328 4.340 0.000 0.000 0.228 267 R C 1.718 178.023 176.300 0.007 0.000 1.144 267 R CA 1.506 57.606 56.100 0.001 0.000 0.932 267 R CB -0.804 29.494 30.300 -0.004 0.000 0.833 267 R HN 0.447 nan 8.270 nan 0.000 0.429 268 G N -1.831 106.975 108.800 0.009 0.000 2.672 268 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 268 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 268 G C 0.970 175.874 174.900 0.006 0.000 0.995 268 G CA 0.425 45.531 45.100 0.010 0.000 0.754 268 G HN 0.244 nan 8.290 nan 0.000 0.505 269 T N 0.153 114.708 114.554 0.002 0.000 2.597 269 T HA 0.023 4.373 4.350 0.000 0.000 0.267 269 T C 0.664 175.362 174.700 -0.004 0.000 1.053 269 T CA 1.962 64.060 62.100 -0.002 0.000 1.165 269 T CB -0.018 68.847 68.868 -0.005 0.000 0.863 269 T HN 0.629 nan 8.240 nan 0.000 0.427 270 L N 0.302 121.523 121.223 -0.004 0.000 2.434 270 L HA 0.518 4.859 4.340 0.000 0.000 0.260 270 L C -0.981 175.885 176.870 -0.008 0.000 0.983 270 L CA -0.755 54.080 54.840 -0.008 0.000 0.820 270 L CB 2.210 44.257 42.059 -0.020 0.000 1.361 270 L HN 0.123 nan 8.230 nan 0.000 0.410 271 S N 3.555 119.250 115.700 -0.008 0.000 2.448 271 S HA 0.828 5.298 4.470 0.000 0.000 0.320 271 S C -0.432 174.137 174.600 -0.051 0.000 1.071 271 S CA -0.141 58.050 58.200 -0.014 0.000 1.113 271 S CB 0.591 63.793 63.200 0.004 0.000 0.972 271 S HN 0.966 nan 8.310 nan 0.000 0.465 272 V N -0.664 119.177 119.914 -0.122 0.000 3.165 272 V HA 1.073 5.193 4.120 0.000 0.000 0.309 272 V C -0.407 175.369 176.094 -0.529 0.000 1.267 272 V CA -0.906 61.251 62.300 -0.239 0.000 1.067 272 V CB 1.036 32.717 31.823 -0.237 0.000 1.082 272 V HN 1.481 nan 8.190 nan 0.000 0.451 273 A N -0.083 122.336 122.820 -0.670 0.000 2.555 273 A HA 0.976 5.296 4.320 0.000 0.000 0.297 273 A C -0.592 176.672 177.584 -0.534 0.000 1.060 273 A CA -0.108 51.309 52.037 -1.032 0.000 0.710 273 A CB 1.221 20.054 19.000 -0.279 0.000 1.282 273 A HN 2.480 nan 8.150 nan 0.000 0.399 274 A N 0.893 123.534 122.820 -0.299 0.000 2.324 274 A HA 0.848 5.168 4.320 0.000 0.000 0.330 274 A C -0.802 176.966 177.584 0.307 0.000 1.165 274 A CA -0.586 51.546 52.037 0.158 0.000 0.813 274 A CB 1.271 20.470 19.000 0.332 0.000 1.197 274 A HN 1.672 nan 8.150 nan 0.000 0.484 275 V N 2.628 122.668 119.914 0.210 0.000 2.777 275 V HA 0.259 4.379 4.120 0.000 0.000 0.306 275 V C -0.340 175.832 176.094 0.129 0.000 1.112 275 V CA -0.924 61.511 62.300 0.225 0.000 0.917 275 V CB 2.190 34.193 31.823 0.301 0.000 1.018 275 V HN 0.991 nan 8.190 nan 0.000 0.426 276 K N 2.649 123.109 120.400 0.099 0.000 2.355 276 K HA 0.571 4.891 4.320 0.000 0.000 0.270 276 K C 0.554 177.090 176.600 -0.107 0.000 1.003 276 K CA 0.038 56.328 56.287 0.005 0.000 0.957 276 K CB 0.807 33.314 32.500 0.012 0.000 0.939 276 K HN 0.875 nan 8.250 nan 0.000 0.482 277 A N 4.461 127.181 122.820 -0.167 0.000 2.521 277 A HA 0.021 4.341 4.320 0.000 0.000 0.237 277 A C -1.217 176.157 177.584 -0.349 0.000 1.087 277 A CA -0.713 51.152 52.037 -0.287 0.000 0.777 277 A CB -0.405 18.470 19.000 -0.208 0.000 1.035 277 A HN 0.609 nan 8.150 nan 0.000 0.510 278 P HA -0.039 nan 4.420 nan 0.000 0.202 278 P C 1.325 178.617 177.300 -0.014 0.000 1.027 278 P CA 1.140 64.051 63.100 -0.315 0.000 0.791 278 P CB -0.534 31.005 31.700 -0.269 0.000 0.612 279 G N -0.720 108.108 108.800 0.048 0.000 2.313 279 G HA2 0.170 4.130 3.960 0.000 0.000 0.283 279 G HA3 0.170 4.130 3.960 0.000 0.000 0.283 279 G C -0.327 174.778 174.900 0.342 0.000 1.476 279 G CA 0.221 45.432 45.100 0.185 0.000 1.054 279 G HN 0.265 nan 8.290 nan 0.000 0.550 280 F N -2.368 117.575 119.950 -0.011 0.000 2.894 280 F HA 0.598 5.125 4.527 0.000 0.000 0.332 280 F C 1.195 176.993 175.800 -0.004 0.000 1.192 280 F CA 0.074 58.070 58.000 -0.006 0.000 0.980 280 F CB 0.772 39.777 39.000 0.009 0.000 1.448 280 F HN 1.030 nan 8.300 nan 0.000 0.514 281 G N 1.095 110.007 108.800 0.186 0.000 2.596 281 G HA2 -0.312 3.648 3.960 0.000 0.000 0.334 281 G HA3 -0.312 3.648 3.960 0.000 0.000 0.334 281 G C 0.436 175.365 174.900 0.048 0.000 1.351 281 G CA 0.762 45.922 45.100 0.099 0.000 0.965 281 G HN 0.640 nan 8.290 nan 0.000 0.533 282 D N 0.774 121.199 120.400 0.042 0.000 2.363 282 D HA 0.003 4.643 4.640 0.000 0.000 0.226 282 D C 2.350 178.662 176.300 0.020 0.000 1.020 282 D CA 0.936 54.949 54.000 0.021 0.000 0.892 282 D CB 0.008 40.819 40.800 0.019 0.000 0.900 282 D HN 0.630 nan 8.370 nan 0.000 0.531 283 R N 1.324 121.846 120.500 0.038 0.000 2.105 283 R HA 0.008 4.348 4.340 0.000 0.000 0.214 283 R C 2.094 178.409 176.300 0.025 0.000 1.091 283 R CA 0.262 56.382 56.100 0.033 0.000 1.007 283 R CB -0.255 30.070 30.300 0.042 0.000 0.912 283 R HN 0.044 nan 8.270 nan 0.000 0.450 284 R N 1.072 121.588 120.500 0.026 0.000 2.189 284 R HA -0.003 4.338 4.340 0.000 0.000 0.223 284 R C 1.537 177.810 176.300 -0.044 0.000 1.092 284 R CA 1.242 57.332 56.100 -0.016 0.000 0.989 284 R CB -0.190 30.080 30.300 -0.049 0.000 0.876 284 R HN 0.208 nan 8.270 nan 0.000 0.457 285 K N 0.621 121.002 120.400 -0.032 0.000 2.025 285 K HA -0.063 4.257 4.320 0.000 0.000 0.207 285 K C 1.961 178.539 176.600 -0.036 0.000 1.049 285 K CA 1.289 57.552 56.287 -0.041 0.000 0.933 285 K CB 0.035 32.518 32.500 -0.029 0.000 0.714 285 K HN 0.203 nan 8.250 nan 0.000 0.438 286 E N 0.455 120.645 120.200 -0.017 0.000 2.204 286 E HA -0.095 4.255 4.350 0.000 0.000 0.194 286 E C 1.890 178.486 176.600 -0.007 0.000 0.989 286 E CA 0.966 57.360 56.400 -0.011 0.000 0.824 286 E CB 0.054 29.756 29.700 0.002 0.000 0.756 286 E HN 0.369 nan 8.360 nan 0.000 0.477 287 M N -0.094 119.506 119.600 -0.000 0.000 2.334 287 M HA -0.016 4.464 4.480 0.000 0.000 0.266 287 M C 2.275 178.546 176.300 -0.047 0.000 1.082 287 M CA 0.649 55.964 55.300 0.023 0.000 1.141 287 M CB -0.048 32.589 32.600 0.063 0.000 1.380 287 M HN 0.057 nan 8.290 nan 0.000 0.440 288 L N 0.107 121.282 121.223 -0.080 0.000 2.083 288 L HA -0.241 4.099 4.340 0.000 0.000 0.209 288 L C 2.426 179.225 176.870 -0.118 0.000 1.083 288 L CA 1.331 56.101 54.840 -0.116 0.000 0.752 288 L CB -0.616 41.376 42.059 -0.112 0.000 0.899 288 L HN 0.294 nan 8.230 nan 0.000 0.433 289 K N -0.162 120.183 120.400 -0.092 0.000 2.057 289 K HA -0.179 4.141 4.320 0.000 0.000 0.207 289 K C 1.656 178.197 176.600 -0.098 0.000 1.049 289 K CA 1.545 57.779 56.287 -0.088 0.000 0.931 289 K CB -0.205 32.259 32.500 -0.060 0.000 0.714 289 K HN 0.243 nan 8.250 nan 0.000 0.440 290 D N 1.143 121.487 120.400 -0.094 0.000 2.092 290 D HA -0.135 4.505 4.640 0.000 0.000 0.193 290 D C 1.826 177.956 176.300 -0.283 0.000 0.994 290 D CA 1.048 54.981 54.000 -0.112 0.000 0.828 290 D CB -0.190 40.603 40.800 -0.010 0.000 0.963 290 D HN 0.125 nan 8.370 nan 0.000 0.450 291 I N 0.613 120.949 120.570 -0.390 0.000 2.361 291 I HA -0.273 3.897 4.170 0.000 0.000 0.251 291 I C 2.320 178.294 176.117 -0.238 0.000 1.133 291 I CA 0.839 61.866 61.300 -0.455 0.000 1.413 291 I CB -0.283 37.540 38.000 -0.294 0.000 1.073 291 I HN -0.029 nan 8.210 nan 0.000 0.424 292 A N 1.155 123.876 122.820 -0.166 0.000 1.828 292 A HA -0.188 4.132 4.320 0.000 0.000 0.215 292 A C 2.602 180.127 177.584 -0.098 0.000 1.203 292 A CA 1.956 53.924 52.037 -0.114 0.000 0.614 292 A CB -1.134 17.804 19.000 -0.104 0.000 0.844 292 A HN 0.398 nan 8.150 nan 0.000 0.445 293 A N -0.921 121.844 122.820 -0.090 0.000 2.042 293 A HA -0.069 4.251 4.320 0.000 0.000 0.222 293 A C 2.165 179.712 177.584 -0.060 0.000 1.167 293 A CA 2.109 54.109 52.037 -0.062 0.000 0.649 293 A CB -0.847 18.125 19.000 -0.047 0.000 0.809 293 A HN 0.469 nan 8.150 nan 0.000 0.457 294 V N -0.243 119.614 119.914 -0.096 0.000 2.535 294 V HA -0.133 3.987 4.120 0.000 0.000 0.246 294 V C 2.752 178.810 176.094 -0.059 0.000 1.045 294 V CA 2.178 64.434 62.300 -0.074 0.000 1.058 294 V CB -0.760 30.988 31.823 -0.124 0.000 0.689 294 V HN 0.818 nan 8.190 nan 0.000 0.461 295 T N -3.253 111.256 114.554 -0.075 0.000 3.044 295 T HA 0.337 4.688 4.350 0.000 0.000 0.255 295 T C 1.667 176.339 174.700 -0.046 0.000 1.073 295 T CA 1.124 63.191 62.100 -0.056 0.000 1.125 295 T CB 0.726 69.563 68.868 -0.052 0.000 0.908 295 T HN 0.778 nan 8.240 nan 0.000 0.480 296 G N 1.039 109.812 108.800 -0.045 0.000 2.279 296 G HA2 -0.081 3.879 3.960 0.000 0.000 0.223 296 G HA3 -0.081 3.879 3.960 0.000 0.000 0.223 296 G C 0.697 175.583 174.900 -0.023 0.000 1.015 296 G CA 0.006 45.088 45.100 -0.031 0.000 0.621 296 G HN 0.945 nan 8.290 nan 0.000 0.506 297 G N -0.231 108.556 108.800 -0.021 0.000 2.597 297 G HA2 0.437 4.397 3.960 0.000 0.000 0.283 297 G HA3 0.437 4.397 3.960 0.000 0.000 0.283 297 G C 0.068 174.943 174.900 -0.042 0.000 1.319 297 G CA 1.238 46.331 45.100 -0.011 0.000 1.054 297 G HN 0.897 nan 8.290 nan 0.000 0.583 298 T N -0.672 113.846 114.554 -0.060 0.000 2.863 298 T HA 0.425 4.775 4.350 0.000 0.000 0.285 298 T C -0.083 174.500 174.700 -0.194 0.000 1.009 298 T CA -0.418 61.605 62.100 -0.127 0.000 0.989 298 T CB 1.854 70.644 68.868 -0.130 0.000 1.004 298 T HN 0.368 nan 8.240 nan 0.000 0.455 299 V N 3.959 123.725 119.914 -0.248 0.000 2.455 299 V HA 0.242 4.362 4.120 0.000 0.000 0.273 299 V C 0.730 176.582 176.094 -0.402 0.000 1.045 299 V CA -0.403 61.746 62.300 -0.252 0.000 0.976 299 V CB 0.234 31.939 31.823 -0.196 0.000 0.993 299 V HN 0.812 nan 8.190 nan 0.000 0.475 300 I N 4.224 124.621 120.570 -0.288 0.000 2.397 300 I HA 0.028 4.199 4.170 0.000 0.000 0.291 300 I C 0.701 176.716 176.117 -0.170 0.000 1.125 300 I CA 0.339 61.480 61.300 -0.265 0.000 1.961 300 I CB -0.400 37.546 38.000 -0.089 0.000 1.508 300 I HN 0.588 nan 8.210 nan 0.000 0.886 301 S N 3.824 119.378 115.700 -0.243 0.000 2.457 301 S HA -0.002 4.468 4.470 0.000 0.000 0.294 301 S C 1.498 176.109 174.600 0.020 0.000 1.201 301 S CA -0.462 57.679 58.200 -0.099 0.000 1.112 301 S CB 0.157 63.297 63.200 -0.101 0.000 1.018 301 S HN 0.677 nan 8.310 nan 0.000 0.511 302 E N 2.397 122.607 120.200 0.017 0.000 2.273 302 E HA -0.256 4.094 4.350 0.000 0.000 0.198 302 E C 0.681 177.314 176.600 0.055 0.000 1.002 302 E CA 1.510 57.937 56.400 0.045 0.000 0.828 302 E CB -0.205 29.505 29.700 0.018 0.000 0.747 302 E HN 0.739 nan 8.360 nan 0.000 0.491 303 E N 0.268 120.493 120.200 0.041 0.000 2.496 303 E HA 0.181 4.531 4.350 0.000 0.000 0.202 303 E C 0.878 177.516 176.600 0.064 0.000 1.021 303 E CA -0.159 56.267 56.400 0.042 0.000 1.015 303 E CB 0.737 30.450 29.700 0.020 0.000 1.102 303 E HN 0.294 nan 8.360 nan 0.000 0.452 304 L N -0.173 121.122 121.223 0.120 0.000 2.878 304 L HA 0.503 4.843 4.340 0.000 0.000 0.253 304 L C 0.786 177.811 176.870 0.259 0.000 1.135 304 L CA 1.031 55.979 54.840 0.180 0.000 0.943 304 L CB 0.874 43.046 42.059 0.188 0.000 1.307 304 L HN 0.300 nan 8.230 nan 0.000 0.545 305 G N 0.183 109.130 108.800 0.245 0.000 2.842 305 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 305 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 305 G C -0.623 174.317 174.900 0.066 0.000 1.135 305 G CA -0.104 45.066 45.100 0.117 0.000 1.048 305 G HN 0.082 nan 8.290 nan 0.000 0.530 306 F N -0.281 119.663 119.950 -0.010 0.000 2.588 306 F HA 0.672 5.199 4.527 0.000 0.000 0.310 306 F C 0.319 176.112 175.800 -0.012 0.000 1.082 306 F CA -0.932 57.061 58.000 -0.011 0.000 0.929 306 F CB 2.233 41.226 39.000 -0.011 0.000 1.254 306 F HN 0.033 nan 8.300 nan 0.000 0.455 307 K N 2.340 122.832 120.400 0.153 0.000 2.292 307 K HA 0.347 4.667 4.320 0.000 0.000 0.257 307 K C 0.458 177.112 176.600 0.090 0.000 0.940 307 K CA -0.770 55.568 56.287 0.085 0.000 0.811 307 K CB 2.371 34.890 32.500 0.032 0.000 1.120 307 K HN 0.574 nan 8.250 nan 0.000 0.428 308 L N 4.356 125.616 121.223 0.062 0.000 2.042 308 L HA -0.215 4.125 4.340 0.000 0.000 0.210 308 L C 1.997 178.886 176.870 0.032 0.000 1.076 308 L CA 2.002 56.868 54.840 0.044 0.000 0.749 308 L CB -0.404 41.669 42.059 0.023 0.000 0.893 308 L HN 0.785 nan 8.230 nan 0.000 0.432 309 E N -1.381 118.833 120.200 0.023 0.000 2.160 309 E HA -0.233 4.117 4.350 0.000 0.000 0.195 309 E C 0.843 177.449 176.600 0.011 0.000 0.991 309 E CA 1.404 57.811 56.400 0.011 0.000 0.810 309 E CB -0.686 29.017 29.700 0.005 0.000 0.742 309 E HN 0.568 nan 8.360 nan 0.000 0.466 310 N N 1.183 119.895 118.700 0.021 0.000 2.322 310 N HA 0.176 4.917 4.740 0.000 0.000 0.216 310 N C -0.358 175.176 175.510 0.040 0.000 1.144 310 N CA 0.423 53.483 53.050 0.017 0.000 0.830 310 N CB 0.636 39.123 38.487 -0.001 0.000 1.034 310 N HN 0.218 nan 8.380 nan 0.000 0.484 311 A N 0.574 123.420 122.820 0.044 0.000 2.351 311 A HA 0.499 4.819 4.320 0.000 0.000 0.257 311 A C 0.620 178.217 177.584 0.021 0.000 1.087 311 A CA -0.002 52.066 52.037 0.053 0.000 0.798 311 A CB 0.340 19.360 19.000 0.034 0.000 1.033 311 A HN 0.210 nan 8.150 nan 0.000 0.488 312 T N 0.187 114.757 114.554 0.026 0.000 2.916 312 T HA 0.506 4.856 4.350 0.000 0.000 0.292 312 T C 1.001 175.691 174.700 -0.017 0.000 1.064 312 T CA -0.794 61.306 62.100 -0.000 0.000 1.011 312 T CB 1.062 69.940 68.868 0.017 0.000 1.152 312 T HN 0.361 nan 8.240 nan 0.000 0.510 313 L N 1.123 122.312 121.223 -0.056 0.000 2.191 313 L HA -0.102 4.238 4.340 0.000 0.000 0.212 313 L C 2.911 179.804 176.870 0.038 0.000 1.103 313 L CA 1.477 56.266 54.840 -0.085 0.000 0.769 313 L CB -0.688 41.275 42.059 -0.159 0.000 0.908 313 L HN 0.940 nan 8.230 nan 0.000 0.438 314 S N 0.761 116.484 115.700 0.038 0.000 2.419 314 S HA -0.209 4.261 4.470 0.000 0.000 0.233 314 S C 1.644 176.285 174.600 0.068 0.000 1.016 314 S CA 1.224 59.460 58.200 0.060 0.000 0.974 314 S CB -0.354 62.874 63.200 0.046 0.000 0.786 314 S HN 0.642 nan 8.310 nan 0.000 0.492 315 M N 0.156 119.794 119.600 0.063 0.000 2.560 315 M HA 0.499 4.979 4.480 0.000 0.000 0.297 315 M C -0.391 175.937 176.300 0.047 0.000 1.201 315 M CA -0.200 55.132 55.300 0.054 0.000 0.973 315 M CB -0.070 32.569 32.600 0.065 0.000 1.401 315 M HN 0.060 nan 8.290 nan 0.000 0.497 316 L N 1.261 122.540 121.223 0.094 0.000 2.379 316 L HA 0.710 5.051 4.340 0.000 0.000 0.269 316 L C 0.742 177.688 176.870 0.127 0.000 1.084 316 L CA -0.720 54.201 54.840 0.136 0.000 0.802 316 L CB 1.426 43.645 42.059 0.267 0.000 1.175 316 L HN 0.348 nan 8.230 nan 0.000 0.448 317 G N 1.118 109.970 108.800 0.088 0.000 2.448 317 G HA2 0.523 4.483 3.960 0.000 0.000 0.285 317 G HA3 0.523 4.483 3.960 0.000 0.000 0.285 317 G C -0.844 174.052 174.900 -0.007 0.000 1.176 317 G CA -0.375 44.740 45.100 0.025 0.000 0.852 317 G HN 0.599 nan 8.290 nan 0.000 0.530 318 R N -0.036 120.415 120.500 -0.081 0.000 2.621 318 R HA 0.642 4.982 4.340 0.000 0.000 0.284 318 R C -0.970 175.249 176.300 -0.135 0.000 0.998 318 R CA -0.499 55.484 56.100 -0.196 0.000 0.895 318 R CB 1.946 32.084 30.300 -0.269 0.000 1.195 318 R HN 0.803 nan 8.270 nan 0.000 0.450 319 A N 2.020 124.754 122.820 -0.142 0.000 2.539 319 A HA 0.241 4.561 4.320 0.000 0.000 0.296 319 A C 0.185 177.717 177.584 -0.086 0.000 1.073 319 A CA -0.659 51.326 52.037 -0.087 0.000 0.700 319 A CB 1.845 20.816 19.000 -0.048 0.000 1.296 319 A HN 0.974 nan 8.150 nan 0.000 0.405 320 E N 0.323 120.487 120.200 -0.060 0.000 2.153 320 E HA -0.083 4.267 4.350 0.000 0.000 0.194 320 E C 0.683 177.259 176.600 -0.040 0.000 0.988 320 E CA 1.146 57.515 56.400 -0.051 0.000 0.811 320 E CB 0.139 29.817 29.700 -0.036 0.000 0.746 320 E HN 0.514 nan 8.360 nan 0.000 0.466 321 R N -1.417 119.065 120.500 -0.031 0.000 2.709 321 R HA 0.383 4.724 4.340 0.000 0.000 0.270 321 R C -2.187 174.106 176.300 -0.012 0.000 1.038 321 R CA -0.619 55.469 56.100 -0.020 0.000 0.872 321 R CB 1.992 32.283 30.300 -0.014 0.000 1.259 321 R HN -0.050 nan 8.270 nan 0.000 0.473 322 V N 2.953 122.864 119.914 -0.004 0.000 2.655 322 V HA 0.491 4.611 4.120 0.000 0.000 0.301 322 V C -0.836 175.265 176.094 0.011 0.000 1.082 322 V CA -0.696 61.605 62.300 0.002 0.000 0.899 322 V CB 1.963 33.793 31.823 0.011 0.000 1.014 322 V HN 0.671 nan 8.190 nan 0.000 0.429 323 R N 4.725 125.225 120.500 0.001 0.000 2.460 323 R HA 0.778 5.119 4.340 0.000 0.000 0.303 323 R C -1.129 175.183 176.300 0.020 0.000 0.968 323 R CA -0.549 55.560 56.100 0.015 0.000 0.889 323 R CB 2.013 32.312 30.300 -0.002 0.000 1.123 323 R HN 0.595 nan 8.270 nan 0.000 0.455 324 I N 2.206 122.827 120.570 0.085 0.000 2.468 324 I HA 0.263 4.433 4.170 0.000 0.000 0.285 324 I C -0.310 175.898 176.117 0.151 0.000 1.039 324 I CA -0.530 60.842 61.300 0.121 0.000 1.074 324 I CB 2.299 40.446 38.000 0.246 0.000 1.228 324 I HN 0.543 nan 8.210 nan 0.000 0.436 325 T N 3.585 118.107 114.554 -0.053 0.000 2.937 325 T HA 0.206 4.556 4.350 0.000 0.000 0.283 325 T C 1.098 175.414 174.700 -0.639 0.000 1.012 325 T CA -0.805 61.202 62.100 -0.155 0.000 0.997 325 T CB 2.069 70.877 68.868 -0.100 0.000 1.136 325 T HN 0.591 nan 8.240 nan 0.000 0.551 326 K N 0.831 120.859 120.400 -0.620 0.000 2.228 326 K HA -0.189 4.131 4.320 0.000 0.000 0.205 326 K C 0.556 176.882 176.600 -0.456 0.000 1.045 326 K CA 2.029 57.883 56.287 -0.723 0.000 0.931 326 K CB -0.009 32.361 32.500 -0.215 0.000 0.727 326 K HN 0.741 nan 8.250 nan 0.000 0.458 327 D N -1.803 118.428 120.400 -0.281 0.000 2.567 327 D HA 0.056 4.696 4.640 0.000 0.000 0.268 327 D C -0.479 175.769 176.300 -0.087 0.000 1.448 327 D CA -0.257 53.657 54.000 -0.143 0.000 0.811 327 D CB 0.236 40.987 40.800 -0.082 0.000 1.192 327 D HN 0.168 nan 8.370 nan 0.000 0.488 328 E N 0.098 120.224 120.200 -0.122 0.000 2.367 328 E HA 0.520 4.870 4.350 0.000 0.000 0.273 328 E C -1.510 175.007 176.600 -0.138 0.000 0.903 328 E CA -0.452 55.886 56.400 -0.104 0.000 0.764 328 E CB 2.477 32.116 29.700 -0.102 0.000 1.252 328 E HN -0.156 nan 8.360 nan 0.000 0.446 329 T N 1.753 116.146 114.554 -0.269 0.000 2.937 329 T HA 0.396 4.747 4.350 0.000 0.000 0.297 329 T C -1.329 173.086 174.700 -0.475 0.000 0.991 329 T CA -0.534 61.349 62.100 -0.362 0.000 0.990 329 T CB 1.618 70.222 68.868 -0.440 0.000 0.991 329 T HN 0.346 nan 8.240 nan 0.000 0.440 330 T N 3.794 118.202 114.554 -0.244 0.000 2.809 330 T HA 0.539 4.889 4.350 0.000 0.000 0.284 330 T C -0.062 174.587 174.700 -0.086 0.000 0.992 330 T CA -0.508 61.489 62.100 -0.171 0.000 0.957 330 T CB 0.707 69.513 68.868 -0.104 0.000 0.942 330 T HN 0.457 nan 8.240 nan 0.000 0.439 331 I N 3.796 124.346 120.570 -0.034 0.000 2.347 331 I HA 0.279 4.449 4.170 0.000 0.000 0.283 331 I C 0.045 176.178 176.117 0.027 0.000 1.058 331 I CA -0.688 60.622 61.300 0.017 0.000 1.202 331 I CB 0.709 38.747 38.000 0.065 0.000 1.386 331 I HN 0.306 nan 8.210 nan 0.000 0.475 332 V N 4.600 124.516 119.914 0.004 0.000 2.834 332 V HA 0.367 4.488 4.120 0.000 0.000 0.301 332 V C 1.306 177.398 176.094 -0.004 0.000 1.066 332 V CA -0.201 62.100 62.300 0.002 0.000 1.052 332 V CB 1.225 33.044 31.823 -0.007 0.000 1.021 332 V HN 1.002 nan 8.190 nan 0.000 0.480 333 G N 2.975 111.773 108.800 -0.004 0.000 2.395 333 G HA2 -0.152 3.808 3.960 0.000 0.000 0.300 333 G HA3 -0.152 3.808 3.960 0.000 0.000 0.300 333 G C 0.562 175.450 174.900 -0.020 0.000 0.998 333 G CA 0.085 45.176 45.100 -0.014 0.000 1.046 333 G HN 1.470 nan 8.290 nan 0.000 0.513 334 G N -0.645 108.151 108.800 -0.008 0.000 2.484 334 G HA2 0.404 4.364 3.960 0.000 0.000 0.235 334 G HA3 0.404 4.364 3.960 0.000 0.000 0.235 334 G C 0.840 175.723 174.900 -0.029 0.000 1.282 334 G CA -0.244 44.845 45.100 -0.019 0.000 0.857 334 G HN 0.305 nan 8.290 nan 0.000 0.571 335 K N 1.836 122.210 120.400 -0.044 0.000 2.374 335 K HA 0.092 4.412 4.320 0.000 0.000 0.196 335 K C 1.658 178.238 176.600 -0.033 0.000 1.023 335 K CA 0.208 56.469 56.287 -0.043 0.000 1.103 335 K CB 0.310 32.773 32.500 -0.062 0.000 0.848 335 K HN 0.560 nan 8.250 nan 0.000 0.528 336 G N 1.872 110.653 108.800 -0.031 0.000 2.818 336 G HA2 -0.179 3.782 3.960 0.000 0.000 0.235 336 G HA3 -0.179 3.782 3.960 0.000 0.000 0.235 336 G C -0.328 174.561 174.900 -0.018 0.000 1.244 336 G CA -0.202 44.882 45.100 -0.027 0.000 0.853 336 G HN 0.154 nan 8.290 nan 0.000 0.596 337 K N 0.295 120.686 120.400 -0.016 0.000 2.297 337 K HA 0.128 4.448 4.320 0.000 0.000 0.286 337 K C 1.533 178.129 176.600 -0.007 0.000 1.053 337 K CA -0.385 55.896 56.287 -0.010 0.000 0.940 337 K CB 0.831 33.327 32.500 -0.007 0.000 1.019 337 K HN 0.571 nan 8.250 nan 0.000 0.475 338 K N 2.908 123.306 120.400 -0.004 0.000 2.044 338 K HA -0.256 4.064 4.320 0.000 0.000 0.210 338 K C 0.887 177.488 176.600 0.001 0.000 1.049 338 K CA 2.161 58.447 56.287 -0.001 0.000 0.927 338 K CB 0.152 32.652 32.500 -0.000 0.000 0.713 338 K HN 0.554 nan 8.250 nan 0.000 0.443 339 E N 1.003 121.203 120.200 0.000 0.000 2.085 339 E HA -0.183 4.168 4.350 0.000 0.000 0.194 339 E C 1.665 178.265 176.600 0.000 0.000 0.994 339 E CA 1.806 58.207 56.400 0.001 0.000 0.801 339 E CB -0.278 29.422 29.700 0.001 0.000 0.743 339 E HN 0.408 nan 8.360 nan 0.000 0.453 340 D N -0.054 120.344 120.400 -0.003 0.000 2.133 340 D HA -0.153 4.487 4.640 0.000 0.000 0.195 340 D C 1.776 178.073 176.300 -0.005 0.000 0.997 340 D CA 1.050 55.045 54.000 -0.007 0.000 0.840 340 D CB -0.085 40.707 40.800 -0.013 0.000 0.947 340 D HN 0.181 nan 8.370 nan 0.000 0.452 341 I N 0.576 121.145 120.570 -0.001 0.000 2.163 341 I HA -0.201 3.969 4.170 0.000 0.000 0.240 341 I C 2.194 178.320 176.117 0.014 0.000 1.081 341 I CA 1.072 62.377 61.300 0.008 0.000 1.353 341 I CB -0.370 37.639 38.000 0.015 0.000 1.054 341 I HN 0.024 nan 8.210 nan 0.000 0.407 342 E N 1.243 121.450 120.200 0.011 0.000 2.058 342 E HA -0.241 4.109 4.350 0.000 0.000 0.194 342 E C 2.326 178.932 176.600 0.010 0.000 0.997 342 E CA 1.476 57.883 56.400 0.011 0.000 0.801 342 E CB -0.239 29.466 29.700 0.008 0.000 0.746 342 E HN 0.519 nan 8.360 nan 0.000 0.450 343 A N 1.191 124.015 122.820 0.007 0.000 1.972 343 A HA -0.171 4.149 4.320 0.000 0.000 0.219 343 A C 2.102 179.690 177.584 0.006 0.000 1.169 343 A CA 1.375 53.416 52.037 0.005 0.000 0.635 343 A CB -0.285 18.716 19.000 0.003 0.000 0.810 343 A HN -0.022 nan 8.150 nan 0.000 0.446 344 R N 0.028 120.532 120.500 0.007 0.000 2.090 344 R HA 0.111 4.451 4.340 0.000 0.000 0.228 344 R C 1.733 178.044 176.300 0.018 0.000 1.110 344 R CA 1.232 57.337 56.100 0.009 0.000 0.973 344 R CB -0.634 29.670 30.300 0.006 0.000 0.869 344 R HN 0.600 nan 8.270 nan 0.000 0.440 345 I N 0.502 121.085 120.570 0.021 0.000 2.141 345 I HA -0.250 3.920 4.170 0.000 0.000 0.236 345 I C 1.275 177.402 176.117 0.016 0.000 1.071 345 I CA 1.209 62.524 61.300 0.024 0.000 1.345 345 I CB -0.373 37.642 38.000 0.025 0.000 1.066 345 I HN 0.178 nan 8.210 nan 0.000 0.406 346 N N 1.252 119.960 118.700 0.013 0.000 2.651 346 N HA -0.121 4.619 4.740 0.000 0.000 0.193 346 N C 1.544 177.059 175.510 0.008 0.000 1.149 346 N CA 1.191 54.247 53.050 0.009 0.000 0.933 346 N CB -0.270 38.222 38.487 0.008 0.000 0.974 346 N HN 0.495 nan 8.380 nan 0.000 0.448 347 G N 0.450 109.255 108.800 0.009 0.000 2.492 347 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 347 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 347 G C 1.623 176.528 174.900 0.007 0.000 1.147 347 G CA -0.082 45.023 45.100 0.007 0.000 0.809 347 G HN 0.226 nan 8.290 nan 0.000 0.533 348 I N 0.310 120.886 120.570 0.009 0.000 2.286 348 I HA -0.069 4.101 4.170 0.000 0.000 0.245 348 I C 2.714 178.834 176.117 0.004 0.000 1.104 348 I CA 0.863 62.167 61.300 0.007 0.000 1.397 348 I CB -0.166 37.840 38.000 0.011 0.000 1.072 348 I HN 0.068 nan 8.210 nan 0.000 0.417 349 K N 1.239 121.642 120.400 0.006 0.000 1.991 349 K HA -0.188 4.132 4.320 0.000 0.000 0.212 349 K C 1.768 178.370 176.600 0.004 0.000 1.049 349 K CA 1.474 57.764 56.287 0.005 0.000 0.932 349 K CB -0.216 32.288 32.500 0.006 0.000 0.717 349 K HN -0.025 nan 8.250 nan 0.000 0.441 350 K N 1.072 121.475 120.400 0.005 0.000 2.616 350 K HA -0.072 4.248 4.320 0.000 0.000 0.192 350 K C 1.398 178.000 176.600 0.004 0.000 1.031 350 K CA 0.663 56.953 56.287 0.004 0.000 1.004 350 K CB 0.036 32.539 32.500 0.005 0.000 0.810 350 K HN 0.209 nan 8.250 nan 0.000 0.497 351 E N -0.554 119.648 120.200 0.003 0.000 2.367 351 E HA 0.100 4.451 4.350 0.000 0.000 0.204 351 E C 1.477 178.077 176.600 0.000 0.000 0.840 351 E CA 0.131 56.532 56.400 0.002 0.000 1.051 351 E CB 0.246 29.947 29.700 0.001 0.000 1.051 351 E HN 0.194 nan 8.360 nan 0.000 0.509 352 L N 1.920 123.142 121.223 -0.001 0.000 2.191 352 L HA -0.120 4.220 4.340 0.000 0.000 0.212 352 L C 1.722 178.592 176.870 -0.000 0.000 1.103 352 L CA 1.401 56.239 54.840 -0.003 0.000 0.769 352 L CB -0.295 41.761 42.059 -0.004 0.000 0.908 352 L HN 0.183 nan 8.230 nan 0.000 0.438 353 E N -0.885 119.316 120.200 0.002 0.000 2.322 353 E HA -0.027 4.323 4.350 0.000 0.000 0.195 353 E C 0.253 176.856 176.600 0.004 0.000 1.198 353 E CA 0.360 56.761 56.400 0.003 0.000 1.132 353 E CB -0.120 29.583 29.700 0.004 0.000 1.213 353 E HN 0.261 nan 8.360 nan 0.000 0.450 354 T N -1.155 113.401 114.554 0.004 0.000 3.416 354 T HA 0.025 4.375 4.350 0.000 0.000 0.298 354 T C 0.066 174.770 174.700 0.006 0.000 0.874 354 T CA -0.324 61.779 62.100 0.005 0.000 0.901 354 T CB 0.805 69.676 68.868 0.005 0.000 1.215 354 T HN 0.105 nan 8.240 nan 0.000 0.677 355 T N 2.292 116.849 114.554 0.004 0.000 2.909 355 T HA 0.397 4.747 4.350 0.000 0.000 0.286 355 T C 0.175 174.880 174.700 0.009 0.000 1.002 355 T CA -0.385 61.718 62.100 0.005 0.000 1.074 355 T CB 1.617 70.483 68.868 -0.003 0.000 0.984 355 T HN 0.012 nan 8.240 nan 0.000 0.495 356 D N 1.014 121.423 120.400 0.015 0.000 3.094 356 D HA 0.045 4.685 4.640 0.000 0.000 0.267 356 D C 0.871 177.189 176.300 0.029 0.000 1.542 356 D CA 0.377 54.389 54.000 0.020 0.000 1.157 356 D CB -0.432 40.380 40.800 0.020 0.000 1.098 356 D HN 0.612 nan 8.370 nan 0.000 0.340 357 S N 2.180 117.904 115.700 0.041 0.000 3.361 357 S HA -0.152 4.319 4.470 0.000 0.000 0.396 357 S C 1.019 175.663 174.600 0.072 0.000 1.165 357 S CA 0.157 58.397 58.200 0.066 0.000 1.192 357 S CB 0.314 63.570 63.200 0.094 0.000 0.843 357 S HN 0.231 nan 8.310 nan 0.000 0.528 358 E N 2.300 122.541 120.200 0.069 0.000 2.284 358 E HA -0.281 4.069 4.350 0.000 0.000 0.200 358 E C 1.239 177.894 176.600 0.091 0.000 1.008 358 E CA 1.491 57.928 56.400 0.062 0.000 0.829 358 E CB -0.170 29.564 29.700 0.057 0.000 0.744 358 E HN 0.993 nan 8.360 nan 0.000 0.491 359 Y N 0.118 120.417 120.300 -0.002 0.000 2.242 359 Y HA -0.074 4.476 4.550 0.001 0.000 0.291 359 Y C 1.945 177.845 175.900 -0.001 0.000 1.137 359 Y CA 1.362 59.460 58.100 -0.003 0.000 1.181 359 Y CB -0.457 38.000 38.460 -0.005 0.000 0.989 359 Y HN 0.097 nan 8.280 nan 0.000 0.527 360 A N 0.613 123.379 122.820 -0.089 0.000 1.968 360 A HA -0.089 4.231 4.320 0.000 0.000 0.217 360 A C 2.233 179.734 177.584 -0.139 0.000 1.169 360 A CA 1.197 53.136 52.037 -0.164 0.000 0.638 360 A CB -0.439 18.539 19.000 -0.037 0.000 0.812 360 A HN 0.515 nan 8.150 nan 0.000 0.446 361 R N -0.144 120.310 120.500 -0.076 0.000 2.189 361 R HA -0.040 4.301 4.340 0.000 0.000 0.218 361 R C 1.614 177.871 176.300 -0.072 0.000 1.074 361 R CA 1.210 57.278 56.100 -0.054 0.000 0.991 361 R CB -0.178 30.110 30.300 -0.020 0.000 0.883 361 R HN 0.640 nan 8.270 nan 0.000 0.457 362 E N 0.522 120.657 120.200 -0.108 0.000 2.170 362 E HA -0.055 4.295 4.350 0.000 0.000 0.191 362 E C 1.705 178.219 176.600 -0.144 0.000 0.981 362 E CA 0.504 56.843 56.400 -0.102 0.000 0.830 362 E CB 0.270 29.926 29.700 -0.073 0.000 0.775 362 E HN 0.098 nan 8.360 nan 0.000 0.470 363 K N 0.708 120.964 120.400 -0.241 0.000 2.031 363 K HA -0.025 4.295 4.320 0.000 0.000 0.205 363 K C 1.929 178.462 176.600 -0.111 0.000 1.049 363 K CA 0.729 56.888 56.287 -0.212 0.000 0.939 363 K CB -0.217 32.096 32.500 -0.312 0.000 0.717 363 K HN 0.193 nan 8.250 nan 0.000 0.438 364 L N 1.180 122.344 121.223 -0.097 0.000 2.675 364 L HA -0.041 4.300 4.340 0.000 0.000 0.239 364 L C 1.980 178.829 176.870 -0.035 0.000 1.151 364 L CA 0.296 55.106 54.840 -0.050 0.000 0.905 364 L CB -0.138 41.896 42.059 -0.042 0.000 1.057 364 L HN 0.120 nan 8.230 nan 0.000 0.435 365 Q N 0.700 120.473 119.800 -0.045 0.000 2.548 365 Q HA -0.084 4.256 4.340 0.000 0.000 0.230 365 Q C 1.957 177.939 176.000 -0.029 0.000 0.899 365 Q CA 0.851 56.635 55.803 -0.031 0.000 0.936 365 Q CB 0.291 29.008 28.738 -0.035 0.000 1.114 365 Q HN 0.556 nan 8.270 nan 0.000 0.606 366 E N -0.351 119.825 120.200 -0.041 0.000 2.268 366 E HA -0.161 4.189 4.350 0.000 0.000 0.195 366 E C 1.822 178.399 176.600 -0.038 0.000 0.995 366 E CA 0.538 56.911 56.400 -0.045 0.000 0.836 366 E CB -0.063 29.606 29.700 -0.050 0.000 0.763 366 E HN 0.153 nan 8.360 nan 0.000 0.491 367 R N 0.205 120.699 120.500 -0.010 0.000 2.056 367 R HA -0.054 4.286 4.340 0.000 0.000 0.227 367 R C 2.401 178.728 176.300 0.045 0.000 1.149 367 R CA 1.240 57.362 56.100 0.037 0.000 0.937 367 R CB -0.482 29.847 30.300 0.048 0.000 0.835 367 R HN 0.217 nan 8.270 nan 0.000 0.430 368 L N 0.893 122.132 121.223 0.028 0.000 2.349 368 L HA -0.095 4.245 4.340 0.000 0.000 0.220 368 L C 1.768 178.650 176.870 0.020 0.000 1.130 368 L CA 1.596 56.453 54.840 0.029 0.000 0.791 368 L CB -0.493 41.575 42.059 0.015 0.000 0.918 368 L HN 0.180 nan 8.230 nan 0.000 0.444 369 A N -0.463 122.356 122.820 -0.002 0.000 1.850 369 A HA -0.099 4.221 4.320 0.000 0.000 0.212 369 A C 2.246 179.812 177.584 -0.030 0.000 1.208 369 A CA 1.226 53.254 52.037 -0.015 0.000 0.609 369 A CB -0.376 18.604 19.000 -0.033 0.000 0.860 369 A HN 0.429 nan 8.150 nan 0.000 0.448 370 K N -0.010 120.337 120.400 -0.090 0.000 2.074 370 K HA -0.111 4.210 4.320 0.000 0.000 0.209 370 K C 1.844 178.438 176.600 -0.011 0.000 1.048 370 K CA 1.482 57.644 56.287 -0.209 0.000 0.926 370 K CB -0.504 31.630 32.500 -0.611 0.000 0.713 370 K HN 0.410 nan 8.250 nan 0.000 0.444 371 L N 0.317 121.610 121.223 0.116 0.000 2.127 371 L HA -0.170 4.170 4.340 0.000 0.000 0.211 371 L C 1.914 178.847 176.870 0.105 0.000 1.089 371 L CA 0.970 55.920 54.840 0.184 0.000 0.757 371 L CB -0.304 41.842 42.059 0.144 0.000 0.899 371 L HN 0.207 nan 8.230 nan 0.000 0.434 372 A N -0.641 122.215 122.820 0.061 0.000 2.507 372 A HA 0.382 4.702 4.320 0.000 0.000 0.270 372 A C 1.507 179.112 177.584 0.036 0.000 1.318 372 A CA 0.376 52.439 52.037 0.043 0.000 0.924 372 A CB -0.489 18.530 19.000 0.031 0.000 1.061 372 A HN 0.444 nan 8.150 nan 0.000 0.516 373 G N -0.599 108.225 108.800 0.040 0.000 2.380 373 G HA2 -0.162 3.798 3.960 0.000 0.000 0.298 373 G HA3 -0.162 3.798 3.960 0.000 0.000 0.298 373 G C 0.690 175.609 174.900 0.033 0.000 0.989 373 G CA 0.484 45.600 45.100 0.028 0.000 0.836 373 G HN 1.457 nan 8.290 nan 0.000 0.511 374 G N -0.861 107.957 108.800 0.030 0.000 4.232 374 G HA2 0.537 4.497 3.960 0.000 0.000 0.304 374 G HA3 0.537 4.497 3.960 0.000 0.000 0.304 374 G C -0.522 174.403 174.900 0.043 0.000 1.295 374 G CA -0.219 44.914 45.100 0.055 0.000 1.398 374 G HN 0.686 nan 8.290 nan 0.000 0.571 375 V N 1.260 121.201 119.914 0.044 0.000 2.407 375 V HA 0.718 4.839 4.120 0.000 0.000 0.291 375 V C 0.251 176.327 176.094 -0.030 0.000 1.018 375 V CA -0.717 61.577 62.300 -0.011 0.000 0.842 375 V CB 1.209 33.000 31.823 -0.054 0.000 0.996 375 V HN 0.716 nan 8.190 nan 0.000 0.426 376 A N 4.886 127.633 122.820 -0.122 0.000 2.294 376 A HA 0.950 5.270 4.320 0.000 0.000 0.330 376 A C -0.905 176.511 177.584 -0.280 0.000 1.133 376 A CA -0.605 51.223 52.037 -0.350 0.000 0.836 376 A CB 1.817 20.538 19.000 -0.465 0.000 1.190 376 A HN 0.720 nan 8.150 nan 0.000 0.492 377 V N 2.495 122.206 119.914 -0.339 0.000 2.610 377 V HA 0.260 4.380 4.120 0.000 0.000 0.298 377 V C -0.881 175.047 176.094 -0.276 0.000 1.067 377 V CA -0.058 62.093 62.300 -0.248 0.000 0.894 377 V CB 1.498 33.214 31.823 -0.178 0.000 1.015 377 V HN 0.752 nan 8.190 nan 0.000 0.432 378 I N 5.115 125.509 120.570 -0.293 0.000 2.304 378 I HA 0.476 4.646 4.170 0.000 0.000 0.291 378 I C 0.418 176.331 176.117 -0.340 0.000 1.018 378 I CA -0.371 60.711 61.300 -0.363 0.000 1.260 378 I CB 0.924 38.599 38.000 -0.542 0.000 1.390 378 I HN 0.428 nan 8.210 nan 0.000 0.475 379 R N 5.886 126.227 120.500 -0.266 0.000 2.280 379 R HA 0.390 4.730 4.340 0.000 0.000 0.326 379 R C -0.800 175.379 176.300 -0.200 0.000 1.080 379 R CA -0.680 55.300 56.100 -0.200 0.000 1.002 379 R CB 1.159 31.381 30.300 -0.130 0.000 1.136 379 R HN 0.386 nan 8.270 nan 0.000 0.509 380 V N 2.610 122.387 119.914 -0.228 0.000 2.529 380 V HA 0.192 4.312 4.120 0.000 0.000 0.292 380 V C 1.087 177.157 176.094 -0.040 0.000 1.028 380 V CA -0.054 62.160 62.300 -0.143 0.000 1.074 380 V CB 1.032 32.800 31.823 -0.091 0.000 0.958 380 V HN 0.870 nan 8.190 nan 0.000 0.481 381 G N 2.649 111.450 108.800 0.002 0.000 2.454 381 G HA2 0.885 4.845 3.960 0.000 0.000 0.329 381 G HA3 0.885 4.845 3.960 0.000 0.000 0.329 381 G C -0.696 174.225 174.900 0.035 0.000 1.177 381 G CA -0.073 45.034 45.100 0.011 0.000 0.951 381 G HN 1.266 nan 8.290 nan 0.000 0.485 382 A N -1.035 121.800 122.820 0.025 0.000 2.540 382 A HA 0.769 5.090 4.320 0.000 0.000 0.291 382 A C 0.464 178.059 177.584 0.018 0.000 1.083 382 A CA 0.413 52.467 52.037 0.028 0.000 0.650 382 A CB 0.523 19.544 19.000 0.035 0.000 1.292 382 A HN 1.907 nan 8.150 nan 0.000 0.435 383 A N -0.560 122.270 122.820 0.017 0.000 2.095 383 A HA 0.510 4.830 4.320 0.000 0.000 0.212 383 A C 1.048 178.638 177.584 0.010 0.000 1.162 383 A CA 1.986 54.030 52.037 0.012 0.000 0.753 383 A CB -0.324 18.682 19.000 0.011 0.000 0.840 383 A HN 2.078 nan 8.150 nan 0.000 0.468 384 T N -4.353 110.208 114.554 0.013 0.000 2.896 384 T HA 0.500 4.850 4.350 0.000 0.000 0.297 384 T C 0.310 175.018 174.700 0.014 0.000 1.108 384 T CA -0.077 62.030 62.100 0.011 0.000 1.004 384 T CB 1.859 70.733 68.868 0.010 0.000 1.159 384 T HN -0.024 nan 8.240 nan 0.000 0.499 385 E N 1.255 121.462 120.200 0.012 0.000 2.058 385 E HA -0.098 4.252 4.350 0.000 0.000 0.194 385 E C 1.996 178.606 176.600 0.016 0.000 0.997 385 E CA 2.329 58.737 56.400 0.013 0.000 0.801 385 E CB -0.917 28.789 29.700 0.010 0.000 0.746 385 E HN 0.783 nan 8.360 nan 0.000 0.450 386 T N 0.341 114.903 114.554 0.013 0.000 2.684 386 T HA -0.205 4.145 4.350 0.000 0.000 0.267 386 T C 1.755 176.465 174.700 0.016 0.000 1.036 386 T CA 1.594 63.701 62.100 0.012 0.000 1.148 386 T CB -0.338 68.534 68.868 0.008 0.000 0.863 386 T HN 0.361 nan 8.240 nan 0.000 0.436 387 E N 0.417 120.627 120.200 0.018 0.000 2.028 387 E HA -0.130 4.220 4.350 0.000 0.000 0.191 387 E C 2.209 178.831 176.600 0.037 0.000 0.988 387 E CA 0.839 57.253 56.400 0.023 0.000 0.799 387 E CB -0.230 29.483 29.700 0.021 0.000 0.755 387 E HN 0.267 nan 8.360 nan 0.000 0.447 388 L N 1.920 123.165 121.223 0.037 0.000 2.013 388 L HA -0.237 4.103 4.340 0.000 0.000 0.212 388 L C 2.356 179.262 176.870 0.061 0.000 1.073 388 L CA 2.228 57.097 54.840 0.048 0.000 0.753 388 L CB -0.596 41.483 42.059 0.033 0.000 0.890 388 L HN 0.062 nan 8.230 nan 0.000 0.432 389 K N -1.007 119.421 120.400 0.047 0.000 2.113 389 K HA -0.282 4.038 4.320 0.000 0.000 0.208 389 K C 2.101 178.750 176.600 0.082 0.000 1.047 389 K CA 1.869 58.188 56.287 0.054 0.000 0.928 389 K CB -0.085 32.433 32.500 0.029 0.000 0.716 389 K HN 0.436 nan 8.250 nan 0.000 0.446 390 E N 0.875 121.116 120.200 0.069 0.000 2.076 390 E HA -0.121 4.229 4.350 0.000 0.000 0.190 390 E C 1.795 178.467 176.600 0.121 0.000 0.979 390 E CA 1.347 57.797 56.400 0.085 0.000 0.807 390 E CB -0.006 29.717 29.700 0.038 0.000 0.761 390 E HN 0.229 nan 8.360 nan 0.000 0.454 391 K N 0.651 121.111 120.400 0.101 0.000 2.044 391 K HA -0.249 4.071 4.320 0.000 0.000 0.210 391 K C 2.212 178.948 176.600 0.227 0.000 1.049 391 K CA 1.925 58.285 56.287 0.121 0.000 0.927 391 K CB -0.172 32.407 32.500 0.132 0.000 0.713 391 K HN 0.004 nan 8.250 nan 0.000 0.443 392 K N -0.456 120.078 120.400 0.223 0.000 2.044 392 K HA -0.276 4.044 4.320 0.000 0.000 0.210 392 K C 2.197 178.925 176.600 0.214 0.000 1.049 392 K CA 2.132 58.555 56.287 0.227 0.000 0.927 392 K CB -0.278 32.293 32.500 0.119 0.000 0.713 392 K HN 0.306 nan 8.250 nan 0.000 0.443 393 H N 0.343 119.470 119.070 0.094 0.000 2.352 393 H HA -0.032 4.524 4.556 0.001 0.000 0.299 393 H C 1.966 177.325 175.328 0.052 0.000 1.097 393 H CA 1.967 58.051 56.048 0.061 0.000 1.311 393 H CB 0.179 29.958 29.762 0.030 0.000 1.377 393 H HN 0.154 nan 8.280 nan 0.000 0.504 394 R N -0.960 119.569 120.500 0.049 0.000 2.091 394 R HA -0.145 4.195 4.340 0.000 0.000 0.238 394 R C 2.192 178.407 176.300 -0.143 0.000 1.136 394 R CA 1.600 57.651 56.100 -0.081 0.000 0.959 394 R CB -0.418 29.809 30.300 -0.121 0.000 0.856 394 R HN 0.336 nan 8.270 nan 0.000 0.437 395 F N 1.273 121.177 119.950 -0.077 0.000 2.134 395 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 395 F C 2.358 178.091 175.800 -0.113 0.000 1.097 395 F CA 1.485 59.437 58.000 -0.079 0.000 1.264 395 F CB -0.101 38.861 39.000 -0.063 0.000 1.001 395 F HN 0.079 nan 8.300 nan 0.000 0.479 396 E N -0.074 120.153 120.200 0.046 0.000 2.085 396 E HA -0.227 4.124 4.350 0.000 0.000 0.194 396 E C 1.730 178.249 176.600 -0.135 0.000 0.994 396 E CA 1.458 57.813 56.400 -0.074 0.000 0.801 396 E CB -0.302 29.306 29.700 -0.154 0.000 0.743 396 E HN 0.381 nan 8.360 nan 0.000 0.453 397 D N 0.696 120.956 120.400 -0.234 0.000 2.097 397 D HA -0.128 4.512 4.640 0.000 0.000 0.195 397 D C 1.984 178.232 176.300 -0.086 0.000 0.989 397 D CA 1.368 55.268 54.000 -0.167 0.000 0.827 397 D CB -0.377 40.327 40.800 -0.160 0.000 0.966 397 D HN 0.161 nan 8.370 nan 0.000 0.456 398 A N 0.821 123.593 122.820 -0.080 0.000 1.892 398 A HA -0.199 4.121 4.320 0.000 0.000 0.218 398 A C 2.439 180.009 177.584 -0.023 0.000 1.188 398 A CA 1.294 53.298 52.037 -0.056 0.000 0.631 398 A CB -0.929 18.027 19.000 -0.072 0.000 0.822 398 A HN 0.239 nan 8.150 nan 0.000 0.447 399 L N -0.335 120.885 121.223 -0.004 0.000 2.017 399 L HA -0.221 4.119 4.340 0.000 0.000 0.208 399 L C 2.363 179.226 176.870 -0.012 0.000 1.073 399 L CA 1.424 56.264 54.840 0.001 0.000 0.745 399 L CB -0.740 41.323 42.059 0.007 0.000 0.894 399 L HN 0.419 nan 8.230 nan 0.000 0.432 400 N N 0.252 118.938 118.700 -0.024 0.000 2.192 400 N HA -0.195 4.546 4.740 0.000 0.000 0.188 400 N C 1.795 177.296 175.510 -0.016 0.000 1.013 400 N CA 1.550 54.589 53.050 -0.020 0.000 0.863 400 N CB -0.210 38.262 38.487 -0.026 0.000 0.990 400 N HN 0.380 nan 8.380 nan 0.000 0.430 401 A N 1.042 123.849 122.820 -0.021 0.000 1.841 401 A HA -0.109 4.211 4.320 0.000 0.000 0.214 401 A C 2.429 180.005 177.584 -0.013 0.000 1.195 401 A CA 2.030 54.056 52.037 -0.018 0.000 0.611 401 A CB -1.203 17.781 19.000 -0.026 0.000 0.835 401 A HN 0.283 nan 8.150 nan 0.000 0.443 402 T N 0.240 114.788 114.554 -0.011 0.000 2.653 402 T HA -0.215 4.135 4.350 0.000 0.000 0.268 402 T C 2.093 176.791 174.700 -0.003 0.000 1.035 402 T CA 1.626 63.723 62.100 -0.005 0.000 1.154 402 T CB -0.335 68.533 68.868 -0.000 0.000 0.862 402 T HN 0.341 nan 8.240 nan 0.000 0.441 403 R N 1.423 121.921 120.500 -0.003 0.000 2.097 403 R HA 0.010 4.351 4.340 0.000 0.000 0.236 403 R C 2.832 179.131 176.300 -0.001 0.000 1.135 403 R CA 1.741 57.840 56.100 -0.002 0.000 0.934 403 R CB -1.441 28.858 30.300 -0.002 0.000 0.846 403 R HN 0.503 nan 8.270 nan 0.000 0.431 404 A N 1.120 123.938 122.820 -0.003 0.000 1.940 404 A HA -0.083 4.237 4.320 0.000 0.000 0.219 404 A C 2.418 180.001 177.584 -0.002 0.000 1.176 404 A CA 1.959 53.995 52.037 -0.002 0.000 0.631 404 A CB -0.612 18.387 19.000 -0.003 0.000 0.814 404 A HN 0.388 nan 8.150 nan 0.000 0.446 405 A N -0.454 122.364 122.820 -0.003 0.000 1.883 405 A HA -0.060 4.261 4.320 0.000 0.000 0.217 405 A C 2.216 179.800 177.584 -0.001 0.000 1.186 405 A CA 1.956 53.991 52.037 -0.003 0.000 0.624 405 A CB -1.039 17.959 19.000 -0.005 0.000 0.822 405 A HN 0.463 nan 8.150 nan 0.000 0.444 406 V N 0.097 120.011 119.914 0.000 0.000 2.407 406 V HA -0.258 3.862 4.120 0.000 0.000 0.248 406 V C 2.363 178.458 176.094 0.002 0.000 1.055 406 V CA 2.208 64.510 62.300 0.002 0.000 1.049 406 V CB -0.901 30.924 31.823 0.003 0.000 0.662 406 V HN 0.616 nan 8.190 nan 0.000 0.455 407 E N 0.203 120.404 120.200 0.002 0.000 2.001 407 E HA -0.188 4.162 4.350 0.000 0.000 0.193 407 E C 2.028 178.629 176.600 0.003 0.000 0.994 407 E CA 1.504 57.906 56.400 0.003 0.000 0.815 407 E CB -0.111 29.590 29.700 0.003 0.000 0.770 407 E HN 0.643 nan 8.360 nan 0.000 0.453 408 E N -0.289 119.912 120.200 0.002 0.000 2.481 408 E HA 0.196 4.546 4.350 0.000 0.000 0.198 408 E C 0.460 177.061 176.600 0.002 0.000 1.027 408 E CA 0.192 56.594 56.400 0.002 0.000 0.900 408 E CB 1.306 31.007 29.700 0.002 0.000 0.993 408 E HN 0.275 nan 8.360 nan 0.000 0.482 409 G N 1.387 110.187 108.800 0.001 0.000 2.409 409 G HA2 -0.108 3.852 3.960 0.000 0.000 0.421 409 G HA3 -0.108 3.852 3.960 0.000 0.000 0.421 409 G C -1.319 173.581 174.900 -0.001 0.000 1.259 409 G CA -0.700 44.400 45.100 0.001 0.000 1.011 409 G HN 0.099 nan 8.290 nan 0.000 0.497 410 I N 0.102 120.671 120.570 -0.001 0.000 2.769 410 I HA 0.697 4.867 4.170 0.000 0.000 0.298 410 I C 0.090 176.205 176.117 -0.002 0.000 1.128 410 I CA -1.134 60.164 61.300 -0.004 0.000 1.031 410 I CB 2.100 40.097 38.000 -0.004 0.000 1.235 410 I HN 1.138 nan 8.210 nan 0.000 0.423 411 V N 3.503 123.414 119.914 -0.005 0.000 3.141 411 V HA 0.727 4.847 4.120 0.000 0.000 0.312 411 V C -2.781 173.308 176.094 -0.008 0.000 1.157 411 V CA -2.135 60.163 62.300 -0.003 0.000 1.041 411 V CB 1.515 33.337 31.823 -0.001 0.000 1.071 411 V HN 0.550 nan 8.190 nan 0.000 0.441 412 P HA 0.241 nan 4.420 nan 0.000 0.271 412 P C 0.300 177.586 177.300 -0.024 0.000 1.216 412 P CA 0.656 63.748 63.100 -0.014 0.000 0.771 412 P CB 1.022 32.721 31.700 -0.003 0.000 0.864 413 G N 1.757 110.534 108.800 -0.039 0.000 2.514 413 G HA2 0.356 4.316 3.960 0.000 0.000 0.245 413 G HA3 0.356 4.316 3.960 0.000 0.000 0.245 413 G C 0.873 175.738 174.900 -0.059 0.000 1.488 413 G CA -0.160 44.911 45.100 -0.048 0.000 1.063 413 G HN 0.727 nan 8.290 nan 0.000 0.557 414 G N -1.776 106.982 108.800 -0.069 0.000 2.337 414 G HA2 0.176 4.137 3.960 0.000 0.000 0.290 414 G HA3 0.176 4.137 3.960 0.000 0.000 0.290 414 G C 1.568 176.440 174.900 -0.046 0.000 1.003 414 G CA 1.427 46.482 45.100 -0.074 0.000 0.825 414 G HN 2.435 nan 8.290 nan 0.000 0.509 415 G N -2.818 105.963 108.800 -0.032 0.000 2.212 415 G HA2 -0.274 3.686 3.960 0.000 0.000 0.266 415 G HA3 -0.274 3.686 3.960 0.000 0.000 0.266 415 G C 1.475 176.367 174.900 -0.013 0.000 0.978 415 G CA 1.210 46.299 45.100 -0.018 0.000 0.632 415 G HN 1.436 nan 8.290 nan 0.000 0.537 416 V N 0.587 120.488 119.914 -0.022 0.000 2.282 416 V HA -0.239 3.881 4.120 0.000 0.000 0.249 416 V C 2.919 179.015 176.094 0.004 0.000 1.057 416 V CA 3.328 65.621 62.300 -0.012 0.000 1.032 416 V CB -1.015 30.792 31.823 -0.026 0.000 0.645 416 V HN 0.675 nan 8.190 nan 0.000 0.447 417 T N -0.457 114.097 114.554 -0.000 0.000 2.759 417 T HA -0.180 4.170 4.350 0.000 0.000 0.269 417 T C 1.707 176.412 174.700 0.009 0.000 1.042 417 T CA 1.844 63.948 62.100 0.006 0.000 1.140 417 T CB -0.249 68.620 68.868 0.002 0.000 0.864 417 T HN 0.321 nan 8.240 nan 0.000 0.455 418 L N 0.459 121.685 121.223 0.006 0.000 2.156 418 L HA 0.156 4.496 4.340 0.000 0.000 0.208 418 L C 2.500 179.377 176.870 0.012 0.000 1.095 418 L CA 0.986 55.831 54.840 0.008 0.000 0.770 418 L CB -0.578 41.484 42.059 0.005 0.000 0.914 418 L HN 0.274 nan 8.230 nan 0.000 0.439 419 L N -0.869 120.363 121.223 0.015 0.000 2.046 419 L HA -0.169 4.171 4.340 0.000 0.000 0.208 419 L C 2.677 179.564 176.870 0.028 0.000 1.077 419 L CA 0.873 55.727 54.840 0.022 0.000 0.747 419 L CB -0.474 41.601 42.059 0.027 0.000 0.896 419 L HN 0.230 nan 8.230 nan 0.000 0.432 420 R N 0.184 120.701 120.500 0.029 0.000 2.193 420 R HA -0.075 4.265 4.340 0.000 0.000 0.229 420 R C 2.113 178.427 176.300 0.024 0.000 1.110 420 R CA 1.161 57.281 56.100 0.032 0.000 0.988 420 R CB -0.885 29.435 30.300 0.034 0.000 0.871 420 R HN 0.354 nan 8.270 nan 0.000 0.458 421 A N 0.955 123.786 122.820 0.019 0.000 2.014 421 A HA -0.030 4.290 4.320 0.000 0.000 0.218 421 A C 2.206 179.799 177.584 0.016 0.000 1.163 421 A CA 0.559 52.605 52.037 0.016 0.000 0.652 421 A CB -0.343 18.664 19.000 0.012 0.000 0.808 421 A HN 0.167 nan 8.150 nan 0.000 0.449 422 I N 0.951 121.532 120.570 0.018 0.000 2.118 422 I HA -0.342 3.829 4.170 0.000 0.000 0.241 422 I C 2.907 179.034 176.117 0.016 0.000 1.070 422 I CA 1.821 63.131 61.300 0.017 0.000 1.327 422 I CB -0.510 37.501 38.000 0.019 0.000 1.034 422 I HN 0.505 nan 8.210 nan 0.000 0.405 423 S N 1.343 117.055 115.700 0.019 0.000 2.402 423 S HA -0.243 4.227 4.470 0.000 0.000 0.233 423 S C 2.150 176.759 174.600 0.014 0.000 1.030 423 S CA 1.138 59.349 58.200 0.017 0.000 1.003 423 S CB -0.732 62.480 63.200 0.020 0.000 0.813 423 S HN 0.477 nan 8.310 nan 0.000 0.477 424 A N 1.569 124.397 122.820 0.014 0.000 1.872 424 A HA 0.129 4.449 4.320 0.000 0.000 0.214 424 A C 2.439 180.029 177.584 0.010 0.000 1.187 424 A CA 1.458 53.502 52.037 0.012 0.000 0.614 424 A CB -1.028 17.979 19.000 0.011 0.000 0.826 424 A HN 0.477 nan 8.150 nan 0.000 0.442 425 V N 0.084 120.004 119.914 0.011 0.000 2.407 425 V HA -0.245 3.875 4.120 0.000 0.000 0.248 425 V C 2.500 178.600 176.094 0.009 0.000 1.055 425 V CA 2.343 64.648 62.300 0.009 0.000 1.049 425 V CB -0.883 30.946 31.823 0.010 0.000 0.662 425 V HN 0.654 nan 8.190 nan 0.000 0.455 426 E N 0.789 120.995 120.200 0.010 0.000 2.049 426 E HA -0.272 4.078 4.350 0.000 0.000 0.198 426 E C 2.153 178.758 176.600 0.009 0.000 1.007 426 E CA 1.836 58.242 56.400 0.010 0.000 0.809 426 E CB -0.326 29.380 29.700 0.011 0.000 0.749 426 E HN 0.558 nan 8.360 nan 0.000 0.450 427 E N -0.328 119.878 120.200 0.009 0.000 2.118 427 E HA -0.171 4.179 4.350 0.000 0.000 0.195 427 E C 1.930 178.534 176.600 0.007 0.000 0.992 427 E CA 1.042 57.447 56.400 0.008 0.000 0.804 427 E CB -0.452 29.253 29.700 0.008 0.000 0.741 427 E HN 0.320 nan 8.360 nan 0.000 0.458 428 L N 0.337 121.564 121.223 0.007 0.000 2.017 428 L HA -0.098 4.242 4.340 0.000 0.000 0.208 428 L C 2.083 178.957 176.870 0.006 0.000 1.073 428 L CA 1.688 56.532 54.840 0.007 0.000 0.745 428 L CB -0.639 41.424 42.059 0.007 0.000 0.894 428 L HN 0.234 nan 8.230 nan 0.000 0.432 429 I N -0.144 120.430 120.570 0.007 0.000 2.194 429 I HA -0.379 3.791 4.170 0.000 0.000 0.246 429 I C 2.388 178.509 176.117 0.006 0.000 1.093 429 I CA 1.751 63.054 61.300 0.006 0.000 1.355 429 I CB -0.556 37.448 38.000 0.007 0.000 1.046 429 I HN 0.317 nan 8.210 nan 0.000 0.413 430 K N 0.557 120.960 120.400 0.006 0.000 2.281 430 K HA -0.228 4.092 4.320 0.000 0.000 0.203 430 K C 1.877 178.480 176.600 0.005 0.000 1.046 430 K CA 1.141 57.431 56.287 0.005 0.000 0.938 430 K CB -0.140 32.363 32.500 0.005 0.000 0.737 430 K HN 0.067 nan 8.250 nan 0.000 0.458 431 K N 0.584 120.987 120.400 0.005 0.000 2.374 431 K HA 0.187 4.507 4.320 0.000 0.000 0.196 431 K C -0.145 176.458 176.600 0.005 0.000 1.023 431 K CA 0.080 56.370 56.287 0.005 0.000 1.103 431 K CB 0.400 32.903 32.500 0.005 0.000 0.848 431 K HN -0.049 nan 8.250 nan 0.000 0.528 432 L N 0.176 121.402 121.223 0.005 0.000 2.313 432 L HA 0.484 4.824 4.340 0.000 0.000 0.268 432 L C 0.004 176.877 176.870 0.005 0.000 1.010 432 L CA -0.840 54.003 54.840 0.005 0.000 0.814 432 L CB 1.940 44.002 42.059 0.005 0.000 1.304 432 L HN 0.051 nan 8.230 nan 0.000 0.441 433 E N -0.748 119.455 120.200 0.005 0.000 2.447 433 E HA 0.520 4.870 4.350 0.000 0.000 0.258 433 E C -0.112 176.491 176.600 0.005 0.000 0.916 433 E CA -0.381 56.022 56.400 0.004 0.000 0.846 433 E CB 1.488 31.190 29.700 0.004 0.000 1.517 433 E HN 0.722 nan 8.360 nan 0.000 0.418 434 G N 1.117 109.920 108.800 0.005 0.000 2.568 434 G HA2 -0.367 3.593 3.960 0.000 0.000 0.334 434 G HA3 -0.367 3.593 3.960 0.000 0.000 0.334 434 G C 0.402 175.305 174.900 0.005 0.000 1.348 434 G CA 0.752 45.855 45.100 0.005 0.000 0.949 434 G HN 0.697 nan 8.290 nan 0.000 0.532 435 D N 0.120 120.523 120.400 0.006 0.000 2.218 435 D HA -0.054 4.586 4.640 0.000 0.000 0.204 435 D C 2.127 178.430 176.300 0.006 0.000 0.976 435 D CA 1.304 55.307 54.000 0.006 0.000 0.853 435 D CB -0.136 40.668 40.800 0.007 0.000 0.939 435 D HN 0.663 nan 8.370 nan 0.000 0.481 436 E N 0.550 120.753 120.200 0.006 0.000 2.077 436 E HA -0.156 4.194 4.350 0.000 0.000 0.193 436 E C 2.031 178.635 176.600 0.006 0.000 0.989 436 E CA 0.940 57.343 56.400 0.006 0.000 0.800 436 E CB 0.095 29.798 29.700 0.005 0.000 0.746 436 E HN 0.174 nan 8.360 nan 0.000 0.452 437 A N 0.048 122.871 122.820 0.006 0.000 1.930 437 A HA -0.144 4.176 4.320 0.000 0.000 0.217 437 A C 2.321 179.909 177.584 0.006 0.000 1.175 437 A CA 1.797 53.837 52.037 0.006 0.000 0.627 437 A CB -0.747 18.256 19.000 0.005 0.000 0.815 437 A HN 0.260 nan 8.150 nan 0.000 0.443 438 T N -0.054 114.504 114.554 0.006 0.000 2.708 438 T HA -0.069 4.281 4.350 0.000 0.000 0.266 438 T C 1.999 176.703 174.700 0.006 0.000 1.037 438 T CA 1.504 63.608 62.100 0.006 0.000 1.146 438 T CB -0.731 68.141 68.868 0.006 0.000 0.865 438 T HN 0.589 nan 8.240 nan 0.000 0.435 439 G N 1.433 110.237 108.800 0.006 0.000 2.491 439 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 439 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 439 G C 1.868 176.771 174.900 0.006 0.000 1.180 439 G CA 1.167 46.271 45.100 0.006 0.000 0.774 439 G HN 0.594 nan 8.290 nan 0.000 0.562 440 A N 0.967 123.790 122.820 0.006 0.000 1.873 440 A HA -0.142 4.178 4.320 0.000 0.000 0.218 440 A C 2.312 179.900 177.584 0.007 0.000 1.193 440 A CA 2.299 54.340 52.037 0.007 0.000 0.629 440 A CB -0.522 18.482 19.000 0.007 0.000 0.826 440 A HN 0.426 nan 8.150 nan 0.000 0.447 441 K N -0.493 119.911 120.400 0.007 0.000 2.113 441 K HA -0.127 4.193 4.320 0.000 0.000 0.208 441 K C 1.786 178.390 176.600 0.007 0.000 1.047 441 K CA 1.584 57.875 56.287 0.007 0.000 0.928 441 K CB -0.463 32.041 32.500 0.007 0.000 0.716 441 K HN 0.596 nan 8.250 nan 0.000 0.446 442 I N 0.651 121.225 120.570 0.007 0.000 2.208 442 I HA -0.291 3.880 4.170 0.000 0.000 0.245 442 I C 2.209 178.330 176.117 0.007 0.000 1.097 442 I CA 1.182 62.486 61.300 0.007 0.000 1.363 442 I CB -0.377 37.626 38.000 0.006 0.000 1.051 442 I HN -0.041 nan 8.210 nan 0.000 0.413 443 V N 0.694 120.612 119.914 0.007 0.000 2.358 443 V HA -0.256 3.864 4.120 0.000 0.000 0.246 443 V C 2.625 178.723 176.094 0.008 0.000 1.047 443 V CA 1.790 64.094 62.300 0.007 0.000 1.035 443 V CB -0.798 31.029 31.823 0.007 0.000 0.658 443 V HN 0.410 nan 8.190 nan 0.000 0.452 444 R N 0.315 120.820 120.500 0.008 0.000 2.113 444 R HA -0.296 4.044 4.340 0.000 0.000 0.244 444 R C 2.459 178.765 176.300 0.010 0.000 1.142 444 R CA 2.473 58.579 56.100 0.010 0.000 0.953 444 R CB -0.265 30.041 30.300 0.010 0.000 0.860 444 R HN 0.389 nan 8.270 nan 0.000 0.438 445 R N 0.415 120.921 120.500 0.009 0.000 2.062 445 R HA 0.020 4.360 4.340 0.000 0.000 0.229 445 R C 2.046 178.351 176.300 0.008 0.000 1.128 445 R CA 1.946 58.051 56.100 0.009 0.000 0.960 445 R CB -0.913 29.392 30.300 0.008 0.000 0.855 445 R HN 0.321 nan 8.270 nan 0.000 0.432 446 A N 1.062 123.886 122.820 0.008 0.000 1.917 446 A HA -0.167 4.153 4.320 0.000 0.000 0.219 446 A C 2.272 179.861 177.584 0.007 0.000 1.182 446 A CA 1.844 53.885 52.037 0.007 0.000 0.633 446 A CB -0.916 18.088 19.000 0.006 0.000 0.819 446 A HN 0.406 nan 8.150 nan 0.000 0.448 447 L N -0.723 120.505 121.223 0.008 0.000 2.357 447 L HA -0.261 4.079 4.340 0.000 0.000 0.220 447 L C 2.356 179.231 176.870 0.009 0.000 1.123 447 L CA 1.649 56.494 54.840 0.008 0.000 0.782 447 L CB -0.531 41.534 42.059 0.010 0.000 0.910 447 L HN 0.540 nan 8.230 nan 0.000 0.442 448 E N -1.021 119.185 120.200 0.009 0.000 2.250 448 E HA -0.128 4.222 4.350 0.000 0.000 0.192 448 E C 1.926 178.530 176.600 0.007 0.000 0.986 448 E CA 0.008 56.414 56.400 0.010 0.000 0.849 448 E CB 0.104 29.810 29.700 0.011 0.000 0.797 448 E HN 0.314 nan 8.360 nan 0.000 0.482 449 E N 0.737 120.941 120.200 0.007 0.000 2.086 449 E HA -0.176 4.174 4.350 0.000 0.000 0.200 449 E C -0.696 175.907 176.600 0.006 0.000 1.012 449 E CA 1.504 57.908 56.400 0.006 0.000 0.812 449 E CB -1.479 28.225 29.700 0.006 0.000 0.743 449 E HN 0.242 nan 8.360 nan 0.000 0.453 450 P HA -0.150 nan 4.420 nan 0.000 0.213 450 P C 1.321 178.621 177.300 0.001 0.000 1.170 450 P CA 2.372 65.473 63.100 0.001 0.000 0.898 450 P CB -0.233 31.466 31.700 -0.002 0.000 0.787 451 A N -0.085 122.735 122.820 -0.000 0.000 1.873 451 A HA -0.288 4.033 4.320 0.000 0.000 0.218 451 A C 2.295 179.882 177.584 0.005 0.000 1.193 451 A CA 1.961 53.997 52.037 -0.002 0.000 0.629 451 A CB -1.329 17.670 19.000 -0.002 0.000 0.826 451 A HN 0.019 nan 8.150 nan 0.000 0.447 452 R N -1.228 119.275 120.500 0.005 0.000 2.122 452 R HA -0.187 4.153 4.340 0.000 0.000 0.236 452 R C 2.480 178.792 176.300 0.021 0.000 1.129 452 R CA 1.748 57.853 56.100 0.009 0.000 0.925 452 R CB -0.500 29.806 30.300 0.010 0.000 0.850 452 R HN 0.555 nan 8.270 nan 0.000 0.431 453 Q N 0.451 120.262 119.800 0.018 0.000 2.152 453 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 453 Q C 2.178 178.196 176.000 0.030 0.000 0.985 453 Q CA 1.389 57.205 55.803 0.022 0.000 0.863 453 Q CB -0.257 28.489 28.738 0.014 0.000 0.904 453 Q HN 0.458 nan 8.270 nan 0.000 0.422 454 I N 0.145 120.729 120.570 0.024 0.000 2.090 454 I HA -0.302 3.869 4.170 0.000 0.000 0.236 454 I C 2.380 178.533 176.117 0.061 0.000 1.064 454 I CA 1.147 62.461 61.300 0.024 0.000 1.324 454 I CB -0.586 37.416 38.000 0.002 0.000 1.044 454 I HN 0.088 nan 8.210 nan 0.000 0.399 455 A N 0.409 123.276 122.820 0.079 0.000 1.873 455 A HA -0.318 4.002 4.320 0.000 0.000 0.218 455 A C 2.185 179.881 177.584 0.187 0.000 1.193 455 A CA 2.344 54.462 52.037 0.136 0.000 0.629 455 A CB -0.781 18.236 19.000 0.029 0.000 0.826 455 A HN 0.436 nan 8.150 nan 0.000 0.447 456 E N 0.508 120.775 120.200 0.112 0.000 2.049 456 E HA -0.211 4.139 4.350 0.000 0.000 0.198 456 E C 1.752 178.414 176.600 0.103 0.000 1.007 456 E CA 2.080 58.539 56.400 0.098 0.000 0.809 456 E CB -0.534 29.198 29.700 0.054 0.000 0.749 456 E HN 0.771 nan 8.360 nan 0.000 0.450 457 N N -0.779 117.969 118.700 0.081 0.000 2.443 457 N HA -0.130 4.610 4.740 0.000 0.000 0.184 457 N C 1.290 176.857 175.510 0.095 0.000 1.037 457 N CA 0.504 53.593 53.050 0.066 0.000 0.896 457 N CB -0.056 38.456 38.487 0.042 0.000 0.959 457 N HN 0.196 nan 8.380 nan 0.000 0.442 458 A N 0.423 123.343 122.820 0.166 0.000 2.132 458 A HA 0.309 4.629 4.320 0.000 0.000 0.213 458 A C 1.491 179.265 177.584 0.317 0.000 1.154 458 A CA 0.871 53.062 52.037 0.256 0.000 0.753 458 A CB 0.089 19.270 19.000 0.302 0.000 0.826 458 A HN 0.296 nan 8.150 nan 0.000 0.469 459 G N -2.414 106.522 108.800 0.226 0.000 2.151 459 G HA2 -0.152 3.808 3.960 0.000 0.000 0.156 459 G HA3 -0.152 3.808 3.960 0.000 0.000 0.156 459 G C -0.292 174.490 174.900 -0.196 0.000 1.017 459 G CA 0.034 45.129 45.100 -0.008 0.000 0.686 459 G HN 0.372 nan 8.290 nan 0.000 0.503 460 Y N -0.547 119.773 120.300 0.032 0.000 2.686 460 Y HA 0.727 5.277 4.550 0.000 0.000 0.330 460 Y C 0.280 176.161 175.900 -0.032 0.000 1.082 460 Y CA -1.418 56.678 58.100 -0.005 0.000 1.158 460 Y CB 0.875 39.311 38.460 -0.039 0.000 1.333 460 Y HN -0.052 nan 8.280 nan 0.000 0.519 461 E N 0.678 120.944 120.200 0.110 0.000 2.044 461 E HA 0.196 4.546 4.350 0.000 0.000 0.282 461 E C 0.872 177.482 176.600 0.018 0.000 1.031 461 E CA -0.053 56.372 56.400 0.042 0.000 0.824 461 E CB 1.119 30.831 29.700 0.021 0.000 1.076 461 E HN 0.921 nan 8.360 nan 0.000 0.395 462 G N 2.962 111.775 108.800 0.021 0.000 2.631 462 G HA2 -0.367 3.593 3.960 0.000 0.000 0.219 462 G HA3 -0.367 3.593 3.960 0.000 0.000 0.219 462 G C 1.537 176.434 174.900 -0.004 0.000 1.214 462 G CA 1.205 46.308 45.100 0.006 0.000 0.785 462 G HN 0.493 nan 8.290 nan 0.000 0.596 463 S N -0.087 115.615 115.700 0.003 0.000 2.370 463 S HA -0.137 4.333 4.470 0.000 0.000 0.226 463 S C 2.467 177.069 174.600 0.004 0.000 1.033 463 S CA 1.225 59.428 58.200 0.005 0.000 1.011 463 S CB -0.422 62.782 63.200 0.006 0.000 0.852 463 S HN 0.209 nan 8.310 nan 0.000 0.457 464 V N 2.331 122.245 119.914 0.001 0.000 2.220 464 V HA -0.222 3.898 4.120 0.000 0.000 0.246 464 V C 2.139 178.240 176.094 0.010 0.000 1.049 464 V CA 1.918 64.219 62.300 0.002 0.000 1.003 464 V CB -0.691 31.134 31.823 0.004 0.000 0.634 464 V HN 0.445 nan 8.190 nan 0.000 0.444 465 I N -0.284 120.271 120.570 -0.024 0.000 2.151 465 I HA -0.265 3.905 4.170 0.000 0.000 0.243 465 I C 2.382 178.537 176.117 0.064 0.000 1.080 465 I CA 1.536 62.824 61.300 -0.020 0.000 1.339 465 I CB -0.545 37.230 38.000 -0.375 0.000 1.039 465 I HN 0.164 nan 8.210 nan 0.000 0.409 466 V N 0.332 120.254 119.914 0.015 0.000 2.469 466 V HA -0.289 3.831 4.120 0.000 0.000 0.251 466 V C 2.516 178.647 176.094 0.062 0.000 1.064 466 V CA 1.625 63.946 62.300 0.036 0.000 1.066 466 V CB -0.665 31.169 31.823 0.018 0.000 0.667 466 V HN 0.461 nan 8.190 nan 0.000 0.461 467 Q N -0.377 119.453 119.800 0.050 0.000 2.016 467 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 467 Q C 2.270 178.305 176.000 0.059 0.000 0.978 467 Q CA 1.806 57.635 55.803 0.042 0.000 0.833 467 Q CB -0.468 28.281 28.738 0.018 0.000 0.895 467 Q HN 0.737 nan 8.270 nan 0.000 0.427 468 Q N 0.068 119.902 119.800 0.056 0.000 2.135 468 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 468 Q C 2.071 178.192 176.000 0.201 0.000 0.981 468 Q CA 0.923 56.734 55.803 0.013 0.000 0.856 468 Q CB -0.016 28.542 28.738 -0.299 0.000 0.902 468 Q HN 0.357 nan 8.270 nan 0.000 0.425 469 I N 0.130 120.873 120.570 0.288 0.000 2.133 469 I HA -0.297 3.873 4.170 0.000 0.000 0.238 469 I C 2.019 178.276 176.117 0.233 0.000 1.074 469 I CA 0.975 62.446 61.300 0.284 0.000 1.342 469 I CB -0.215 37.878 38.000 0.153 0.000 1.053 469 I HN 0.249 nan 8.210 nan 0.000 0.404 470 L N 0.556 121.864 121.223 0.142 0.000 2.450 470 L HA -0.161 4.179 4.340 0.000 0.000 0.224 470 L C 2.594 179.519 176.870 0.091 0.000 1.149 470 L CA 0.682 55.583 54.840 0.101 0.000 0.816 470 L CB -0.586 41.512 42.059 0.065 0.000 0.932 470 L HN 0.249 nan 8.230 nan 0.000 0.449 471 A N -0.178 122.703 122.820 0.102 0.000 1.826 471 A HA -0.170 4.150 4.320 0.000 0.000 0.214 471 A C 1.330 178.942 177.584 0.047 0.000 1.212 471 A CA 0.526 52.597 52.037 0.057 0.000 0.605 471 A CB -0.369 18.651 19.000 0.034 0.000 0.861 471 A HN 0.327 nan 8.150 nan 0.000 0.447 472 E N 1.183 121.424 120.200 0.069 0.000 2.081 472 E HA 0.169 4.520 4.350 0.000 0.000 0.270 472 E C 0.069 176.693 176.600 0.039 0.000 1.180 472 E CA 0.445 56.820 56.400 -0.041 0.000 0.926 472 E CB 0.115 29.603 29.700 -0.354 0.000 1.035 472 E HN 0.467 nan 8.360 nan 0.000 0.418 473 T N 1.083 115.646 114.554 0.014 0.000 3.243 473 T HA 0.214 4.564 4.350 0.000 0.000 0.264 473 T C 0.754 175.461 174.700 0.013 0.000 1.000 473 T CA -0.459 61.660 62.100 0.032 0.000 0.901 473 T CB 0.232 69.116 68.868 0.027 0.000 1.083 473 T HN 0.283 nan 8.240 nan 0.000 0.559 474 K N 1.496 121.889 120.400 -0.011 0.000 2.078 474 K HA 0.111 4.431 4.320 0.000 0.000 0.203 474 K C 0.678 177.282 176.600 0.006 0.000 1.043 474 K CA 0.475 56.753 56.287 -0.015 0.000 0.960 474 K CB -0.022 32.452 32.500 -0.044 0.000 0.761 474 K HN 0.306 nan 8.250 nan 0.000 0.448 475 N N 1.526 120.237 118.700 0.018 0.000 2.518 475 N HA 0.113 4.853 4.740 0.000 0.000 0.254 475 N C -2.120 173.452 175.510 0.104 0.000 0.979 475 N CA -2.254 50.828 53.050 0.052 0.000 0.930 475 N CB 1.452 39.968 38.487 0.049 0.000 1.152 475 N HN -0.195 nan 8.380 nan 0.000 0.505 476 P HA -0.176 nan 4.420 nan 0.000 0.220 476 P C 0.460 177.822 177.300 0.104 0.000 1.144 476 P CA 1.019 64.173 63.100 0.091 0.000 0.800 476 P CB 0.321 32.056 31.700 0.057 0.000 0.772 477 R N -1.855 118.706 120.500 0.101 0.000 2.339 477 R HA -0.041 4.299 4.340 0.000 0.000 0.199 477 R C 0.658 177.039 176.300 0.135 0.000 1.018 477 R CA -0.061 56.093 56.100 0.089 0.000 1.036 477 R CB -0.671 29.671 30.300 0.071 0.000 0.899 477 R HN 0.237 nan 8.270 nan 0.000 0.473 478 Y N 0.831 121.162 120.300 0.051 0.000 2.436 478 Y HA 0.344 4.894 4.550 0.000 0.000 0.336 478 Y C 0.476 176.440 175.900 0.106 0.000 1.049 478 Y CA -0.019 58.132 58.100 0.086 0.000 1.294 478 Y CB 0.655 39.174 38.460 0.099 0.000 1.179 478 Y HN 0.048 nan 8.280 nan 0.000 0.520 479 G N 4.554 113.096 108.800 -0.431 0.000 2.606 479 G HA2 0.342 4.302 3.960 0.000 0.000 0.300 479 G HA3 0.342 4.302 3.960 0.000 0.000 0.300 479 G C -2.285 172.324 174.900 -0.484 0.000 1.360 479 G CA -0.951 43.925 45.100 -0.373 0.000 0.783 479 G HN 0.469 nan 8.290 nan 0.000 0.484 480 F N 1.567 121.112 119.950 -0.674 0.000 2.420 480 F HA 0.551 5.078 4.527 0.000 0.000 0.342 480 F C 0.208 175.678 175.800 -0.549 0.000 1.113 480 F CA -1.606 55.836 58.000 -0.930 0.000 1.059 480 F CB 1.729 40.069 39.000 -1.100 0.000 1.128 480 F HN 0.307 nan 8.300 nan 0.000 0.475 481 N N 5.167 123.164 118.700 -1.172 0.000 2.868 481 N HA 0.148 4.888 4.740 0.000 0.000 0.252 481 N C 0.692 175.468 175.510 -1.223 0.000 1.130 481 N CA 0.362 52.887 53.050 -0.874 0.000 1.026 481 N CB 0.815 38.977 38.487 -0.542 0.000 1.335 481 N HN 0.806 nan 8.380 nan 0.000 0.516 482 A N 2.368 124.556 122.820 -1.052 0.000 2.245 482 A HA -0.091 4.229 4.320 0.000 0.000 0.217 482 A C 1.818 179.145 177.584 -0.430 0.000 1.171 482 A CA 1.719 53.302 52.037 -0.756 0.000 0.688 482 A CB -0.219 18.620 19.000 -0.269 0.000 0.781 482 A HN 0.650 nan 8.150 nan 0.000 0.479 483 A N -1.219 121.369 122.820 -0.386 0.000 2.014 483 A HA 0.162 4.482 4.320 0.000 0.000 0.210 483 A C 2.179 179.665 177.584 -0.163 0.000 1.188 483 A CA 1.659 53.575 52.037 -0.201 0.000 0.731 483 A CB -0.374 18.529 19.000 -0.161 0.000 0.858 483 A HN 0.718 nan 8.150 nan 0.000 0.464 484 T N -5.240 109.170 114.554 -0.240 0.000 2.990 484 T HA 0.410 4.760 4.350 0.000 0.000 0.249 484 T C 1.298 175.930 174.700 -0.113 0.000 1.039 484 T CA 1.182 63.197 62.100 -0.142 0.000 1.036 484 T CB 0.227 69.014 68.868 -0.135 0.000 0.994 484 T HN 1.684 nan 8.240 nan 0.000 0.489 485 G N 1.319 109.927 108.800 -0.319 0.000 2.171 485 G HA2 -0.151 3.809 3.960 0.000 0.000 0.238 485 G HA3 -0.151 3.809 3.960 0.000 0.000 0.238 485 G C -0.457 174.469 174.900 0.043 0.000 1.039 485 G CA -0.027 44.993 45.100 -0.134 0.000 0.759 485 G HN 0.689 nan 8.290 nan 0.000 0.501 486 E N -1.053 119.014 120.200 -0.222 0.000 2.314 486 E HA 0.552 4.902 4.350 0.000 0.000 0.272 486 E C -0.784 175.795 176.600 -0.035 0.000 0.884 486 E CA -1.060 55.376 56.400 0.060 0.000 0.753 486 E CB 1.423 31.155 29.700 0.052 0.000 1.213 486 E HN 0.049 nan 8.360 nan 0.000 0.432 487 F N 1.871 121.897 119.950 0.126 0.000 2.456 487 F HA 0.268 4.795 4.527 0.000 0.000 0.358 487 F C 0.678 176.511 175.800 0.055 0.000 1.095 487 F CA -0.217 57.808 58.000 0.042 0.000 1.216 487 F CB 0.808 39.872 39.000 0.107 0.000 1.125 487 F HN 0.200 nan 8.300 nan 0.000 0.549 488 V N -0.629 119.317 119.914 0.054 0.000 3.203 488 V HA 0.474 4.594 4.120 0.000 0.000 0.305 488 V C -1.133 175.028 176.094 0.110 0.000 1.361 488 V CA -1.141 61.226 62.300 0.111 0.000 1.066 488 V CB 1.862 33.687 31.823 0.004 0.000 1.085 488 V HN 0.565 nan 8.190 nan 0.000 0.456 489 D N 1.649 122.119 120.400 0.118 0.000 2.393 489 D HA 0.201 4.841 4.640 0.000 0.000 0.232 489 D C 1.220 177.536 176.300 0.026 0.000 1.192 489 D CA -0.389 53.674 54.000 0.105 0.000 0.882 489 D CB 1.333 42.188 40.800 0.092 0.000 1.038 489 D HN 0.532 nan 8.370 nan 0.000 0.499 490 M N 3.098 122.695 119.600 -0.004 0.000 2.089 490 M HA -0.197 4.283 4.480 0.000 0.000 0.257 490 M C 2.067 178.350 176.300 -0.027 0.000 1.071 490 M CA 1.167 56.441 55.300 -0.043 0.000 1.096 490 M CB -1.008 31.561 32.600 -0.052 0.000 1.330 490 M HN 0.314 nan 8.290 nan 0.000 0.403 491 V N 0.058 119.968 119.914 -0.005 0.000 2.261 491 V HA -0.258 3.862 4.120 0.000 0.000 0.246 491 V C 2.405 178.497 176.094 -0.004 0.000 1.047 491 V CA 2.180 64.477 62.300 -0.004 0.000 1.015 491 V CB -0.852 30.975 31.823 0.007 0.000 0.642 491 V HN 0.531 nan 8.190 nan 0.000 0.446 492 E N 0.231 120.435 120.200 0.006 0.000 2.209 492 E HA -0.211 4.139 4.350 0.000 0.000 0.196 492 E C 2.019 178.615 176.600 -0.006 0.000 0.993 492 E CA 1.250 57.653 56.400 0.005 0.000 0.819 492 E CB -0.152 29.559 29.700 0.018 0.000 0.745 492 E HN 0.588 nan 8.360 nan 0.000 0.477 493 A N -0.012 122.798 122.820 -0.017 0.000 2.167 493 A HA 0.190 4.510 4.320 0.000 0.000 0.214 493 A C 1.718 179.276 177.584 -0.043 0.000 1.151 493 A CA 0.978 52.994 52.037 -0.035 0.000 0.735 493 A CB -0.318 18.648 19.000 -0.058 0.000 0.802 493 A HN 0.462 nan 8.150 nan 0.000 0.467 494 G N -0.917 107.862 108.800 -0.035 0.000 2.137 494 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 494 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 494 G C 0.078 174.949 174.900 -0.048 0.000 1.002 494 G CA 0.232 45.310 45.100 -0.036 0.000 0.702 494 G HN 0.528 nan 8.290 nan 0.000 0.515 495 I N 1.535 122.071 120.570 -0.057 0.000 2.317 495 I HA 0.411 4.581 4.170 0.000 0.000 0.286 495 I C 0.656 176.740 176.117 -0.054 0.000 1.119 495 I CA -0.881 60.377 61.300 -0.069 0.000 1.228 495 I CB 0.638 38.578 38.000 -0.100 0.000 1.476 495 I HN 0.155 nan 8.210 nan 0.000 0.514 496 V N 0.431 120.319 119.914 -0.043 0.000 2.960 496 V HA 0.696 4.816 4.120 0.000 0.000 0.315 496 V C -0.822 175.253 176.094 -0.030 0.000 1.087 496 V CA -0.653 61.628 62.300 -0.032 0.000 0.982 496 V CB 2.644 34.453 31.823 -0.023 0.000 1.039 496 V HN 0.223 nan 8.190 nan 0.000 0.437 497 D N 1.779 122.164 120.400 -0.024 0.000 2.671 497 D HA 0.499 5.139 4.640 0.000 0.000 0.232 497 D C -3.012 173.280 176.300 -0.014 0.000 1.114 497 D CA -1.341 52.647 54.000 -0.021 0.000 0.858 497 D CB 2.616 43.404 40.800 -0.021 0.000 1.544 497 D HN 0.483 nan 8.370 nan 0.000 0.471 498 P HA 0.048 nan 4.420 nan 0.000 0.265 498 P C 0.398 177.694 177.300 -0.006 0.000 1.222 498 P CA -0.070 63.025 63.100 -0.009 0.000 0.767 498 P CB 0.737 32.432 31.700 -0.009 0.000 0.801 499 A N 4.855 127.673 122.820 -0.004 0.000 2.032 499 A HA -0.236 4.084 4.320 0.000 0.000 0.221 499 A C 2.218 179.801 177.584 -0.001 0.000 1.165 499 A CA 1.608 53.644 52.037 -0.002 0.000 0.645 499 A CB -0.934 18.066 19.000 0.000 0.000 0.807 499 A HN 0.530 nan 8.150 nan 0.000 0.453 500 K N 0.046 120.445 120.400 -0.001 0.000 2.002 500 K HA -0.130 4.190 4.320 0.000 0.000 0.209 500 K C 2.032 178.632 176.600 0.000 0.000 1.048 500 K CA 1.893 58.180 56.287 0.000 0.000 0.930 500 K CB -0.452 32.048 32.500 0.001 0.000 0.714 500 K HN 0.451 nan 8.250 nan 0.000 0.438 501 V N -0.802 119.111 119.914 -0.002 0.000 2.287 501 V HA -0.230 3.890 4.120 0.000 0.000 0.248 501 V C 2.034 178.127 176.094 -0.001 0.000 1.053 501 V CA 2.370 64.669 62.300 -0.001 0.000 1.027 501 V CB -1.409 30.411 31.823 -0.004 0.000 0.646 501 V HN 0.273 nan 8.190 nan 0.000 0.447 502 T N 0.497 115.050 114.554 -0.002 0.000 2.580 502 T HA -0.271 4.079 4.350 0.000 0.000 0.265 502 T C 2.026 176.727 174.700 0.001 0.000 1.063 502 T CA 2.668 64.767 62.100 -0.001 0.000 1.170 502 T CB -0.474 68.392 68.868 -0.002 0.000 0.863 502 T HN 0.623 nan 8.240 nan 0.000 0.418 503 R N 0.686 121.187 120.500 0.002 0.000 2.103 503 R HA -0.137 4.203 4.340 0.000 0.000 0.242 503 R C 2.538 178.840 176.300 0.003 0.000 1.142 503 R CA 1.953 58.055 56.100 0.003 0.000 0.960 503 R CB -0.418 29.884 30.300 0.003 0.000 0.858 503 R HN 0.291 nan 8.270 nan 0.000 0.439 504 S N 0.601 116.303 115.700 0.003 0.000 2.344 504 S HA -0.136 4.335 4.470 0.000 0.000 0.217 504 S C 2.092 176.694 174.600 0.004 0.000 1.033 504 S CA 1.180 59.382 58.200 0.004 0.000 1.017 504 S CB -0.506 62.697 63.200 0.004 0.000 0.941 504 S HN 0.592 nan 8.310 nan 0.000 0.430 505 A N 1.828 124.650 122.820 0.003 0.000 1.896 505 A HA -0.197 4.123 4.320 0.000 0.000 0.220 505 A C 2.175 179.761 177.584 0.003 0.000 1.206 505 A CA 2.063 54.102 52.037 0.003 0.000 0.647 505 A CB -1.060 17.941 19.000 0.002 0.000 0.828 505 A HN 0.427 nan 8.150 nan 0.000 0.455 506 L N -0.209 121.016 121.223 0.003 0.000 1.994 506 L HA -0.213 4.127 4.340 0.000 0.000 0.208 506 L C 2.454 179.326 176.870 0.004 0.000 1.071 506 L CA 2.591 57.433 54.840 0.004 0.000 0.745 506 L CB -1.113 40.948 42.059 0.004 0.000 0.892 506 L HN 0.560 nan 8.230 nan 0.000 0.431 507 Q N -0.558 119.244 119.800 0.004 0.000 2.135 507 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 507 Q C 1.945 177.947 176.000 0.004 0.000 0.981 507 Q CA 1.660 57.465 55.803 0.004 0.000 0.856 507 Q CB -0.285 28.456 28.738 0.004 0.000 0.902 507 Q HN 0.618 nan 8.270 nan 0.000 0.425 508 N N 0.468 119.171 118.700 0.004 0.000 2.171 508 N HA -0.079 4.662 4.740 0.000 0.000 0.184 508 N C 1.705 177.217 175.510 0.003 0.000 1.021 508 N CA 1.241 54.294 53.050 0.004 0.000 0.854 508 N CB -0.321 38.168 38.487 0.004 0.000 0.994 508 N HN 0.211 nan 8.380 nan 0.000 0.426 509 A N 1.293 124.115 122.820 0.003 0.000 1.865 509 A HA -0.015 4.305 4.320 0.000 0.000 0.217 509 A C 2.338 179.924 177.584 0.003 0.000 1.191 509 A CA 2.115 54.154 52.037 0.003 0.000 0.623 509 A CB -0.936 18.066 19.000 0.003 0.000 0.826 509 A HN 0.315 nan 8.150 nan 0.000 0.444 510 A N -1.080 121.742 122.820 0.004 0.000 2.015 510 A HA -0.036 4.284 4.320 0.000 0.000 0.219 510 A C 2.396 179.982 177.584 0.003 0.000 1.163 510 A CA 2.006 54.045 52.037 0.004 0.000 0.646 510 A CB -0.758 18.245 19.000 0.004 0.000 0.806 510 A HN 0.539 nan 8.150 nan 0.000 0.448 511 S N -0.365 115.337 115.700 0.003 0.000 2.338 511 S HA -0.103 4.367 4.470 0.000 0.000 0.218 511 S C 1.901 176.502 174.600 0.002 0.000 1.032 511 S CA 1.434 59.636 58.200 0.003 0.000 0.999 511 S CB -0.325 62.877 63.200 0.003 0.000 0.905 511 S HN 0.397 nan 8.310 nan 0.000 0.439 512 I N 1.751 122.322 120.570 0.002 0.000 2.252 512 I HA -0.032 4.138 4.170 0.000 0.000 0.245 512 I C 2.716 178.834 176.117 0.001 0.000 1.102 512 I CA 1.358 62.658 61.300 0.001 0.000 1.385 512 I CB -2.190 35.811 38.000 0.001 0.000 1.064 512 I HN 0.438 nan 8.210 nan 0.000 0.414 513 G N 1.187 109.988 108.800 0.002 0.000 2.545 513 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 513 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 513 G C 1.873 176.774 174.900 0.003 0.000 1.218 513 G CA 1.517 46.618 45.100 0.002 0.000 0.787 513 G HN 0.481 nan 8.290 nan 0.000 0.571 514 A N 0.342 123.164 122.820 0.003 0.000 1.917 514 A HA -0.036 4.284 4.320 0.000 0.000 0.219 514 A C 2.434 180.020 177.584 0.003 0.000 1.182 514 A CA 1.618 53.657 52.037 0.003 0.000 0.633 514 A CB -0.447 18.555 19.000 0.004 0.000 0.819 514 A HN 0.321 nan 8.150 nan 0.000 0.448 515 L N -0.214 121.010 121.223 0.001 0.000 1.990 515 L HA -0.226 4.114 4.340 0.000 0.000 0.213 515 L C 2.592 179.461 176.870 -0.001 0.000 1.072 515 L CA 2.074 56.914 54.840 -0.000 0.000 0.755 515 L CB -1.262 40.797 42.059 -0.001 0.000 0.889 515 L HN 0.457 nan 8.230 nan 0.000 0.432 516 I N -0.095 120.474 120.570 -0.001 0.000 2.113 516 I HA -0.386 3.784 4.170 0.000 0.000 0.242 516 I C 2.457 178.574 176.117 0.001 0.000 1.064 516 I CA 1.329 62.628 61.300 -0.001 0.000 1.320 516 I CB -0.434 37.566 38.000 -0.000 0.000 1.028 516 I HN 0.273 nan 8.210 nan 0.000 0.406 517 L N 0.471 121.696 121.223 0.003 0.000 2.351 517 L HA -0.189 4.151 4.340 0.000 0.000 0.220 517 L C 2.314 179.188 176.870 0.006 0.000 1.127 517 L CA 1.707 56.550 54.840 0.006 0.000 0.786 517 L CB -1.318 40.745 42.059 0.006 0.000 0.914 517 L HN 0.492 nan 8.230 nan 0.000 0.443 518 T N -5.390 109.167 114.554 0.004 0.000 3.086 518 T HA 0.060 4.411 4.350 0.000 0.000 0.250 518 T C 0.805 175.507 174.700 0.003 0.000 1.074 518 T CA -0.266 61.837 62.100 0.005 0.000 0.988 518 T CB -0.412 68.458 68.868 0.004 0.000 0.988 518 T HN 0.073 nan 8.240 nan 0.000 0.530 519 T N 2.747 117.300 114.554 -0.000 0.000 2.916 519 T HA 0.269 4.619 4.350 0.000 0.000 0.303 519 T C 0.655 175.357 174.700 0.002 0.000 1.025 519 T CA -0.052 62.043 62.100 -0.008 0.000 1.142 519 T CB 1.251 70.112 68.868 -0.013 0.000 0.947 519 T HN 0.323 nan 8.240 nan 0.000 0.544 520 E N 0.357 120.554 120.200 -0.005 0.000 2.679 520 E HA 0.475 4.825 4.350 0.000 0.000 0.221 520 E C -0.259 176.338 176.600 -0.004 0.000 0.928 520 E CA -0.024 56.394 56.400 0.030 0.000 1.296 520 E CB 0.695 30.429 29.700 0.056 0.000 1.235 520 E HN 0.805 nan 8.360 nan 0.000 0.622 521 A N -0.662 122.087 122.820 -0.119 0.000 2.601 521 A HA 0.724 5.044 4.320 0.000 0.000 0.291 521 A C -1.630 175.806 177.584 -0.246 0.000 1.075 521 A CA -0.440 51.392 52.037 -0.343 0.000 0.671 521 A CB 1.558 20.228 19.000 -0.551 0.000 1.277 521 A HN 0.049 nan 8.150 nan 0.000 0.417 522 V N 0.237 119.975 119.914 -0.294 0.000 2.851 522 V HA 0.533 4.653 4.120 0.000 0.000 0.307 522 V C -1.055 174.931 176.094 -0.180 0.000 1.129 522 V CA -0.525 61.671 62.300 -0.174 0.000 0.932 522 V CB 2.066 33.826 31.823 -0.104 0.000 1.024 522 V HN 0.916 nan 8.190 nan 0.000 0.426 523 V N 3.869 123.707 119.914 -0.126 0.000 2.326 523 V HA 0.875 4.995 4.120 0.000 0.000 0.281 523 V C 0.329 176.378 176.094 -0.075 0.000 1.015 523 V CA -0.078 62.158 62.300 -0.106 0.000 0.823 523 V CB 1.097 32.865 31.823 -0.093 0.000 1.009 523 V HN 1.052 nan 8.190 nan 0.000 0.436 524 A N 3.907 126.682 122.820 -0.075 0.000 2.389 524 A HA 0.888 5.208 4.320 0.000 0.000 0.293 524 A C -0.380 177.110 177.584 -0.157 0.000 1.186 524 A CA -0.744 51.244 52.037 -0.081 0.000 0.828 524 A CB 1.041 20.024 19.000 -0.027 0.000 1.369 524 A HN 0.559 nan 8.150 nan 0.000 0.446 525 E N 1.219 121.230 120.200 -0.316 0.000 2.316 525 E HA 0.122 4.472 4.350 0.000 0.000 0.275 525 E C -0.427 175.905 176.600 -0.448 0.000 1.029 525 E CA -0.110 56.025 56.400 -0.441 0.000 0.871 525 E CB 0.946 30.254 29.700 -0.654 0.000 1.022 525 E HN 0.484 nan 8.360 nan 0.000 0.418 526 K N 4.885 125.150 120.400 -0.225 0.000 2.447 526 K HA 0.051 4.371 4.320 0.000 0.000 0.281 526 K C -2.019 174.517 176.600 -0.106 0.000 1.031 526 K CA -1.086 55.128 56.287 -0.121 0.000 1.019 526 K CB 0.329 32.791 32.500 -0.064 0.000 0.918 526 K HN 0.196 nan 8.250 nan 0.000 0.476 527 P HA -0.027 nan 4.420 nan 0.000 0.267 527 P C -0.997 176.341 177.300 0.062 0.000 1.205 527 P CA 0.152 63.311 63.100 0.098 0.000 0.765 527 P CB 0.799 32.569 31.700 0.118 0.000 0.828 528 E N 1.596 121.847 120.200 0.084 0.000 2.055 528 E HA -0.228 4.122 4.350 0.000 0.000 0.251 528 E C -0.928 175.688 176.600 0.027 0.000 1.718 528 E CA 1.155 57.585 56.400 0.051 0.000 0.881 528 E CB -0.733 28.991 29.700 0.041 0.000 0.890 528 E HN 0.394 nan 8.360 nan 0.000 0.319 529 K N 0.000 120.412 120.400 0.019 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 56.293 56.287 0.010 0.000 0.838 529 K CB 0.000 32.502 32.500 0.003 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543