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 1xxx_1_A DATA FIRST_RESID 5 DATA SEQUENCE GFDVAARLGT LLTAMVTPFS GDGSLDTATA ARLANHLVDQ GCDGLVVSGT DATA SEQUENCE TGESPTTTDG EKIELLRAVL EAVGDRARVI AGAGTYDTAH SIRLAKACAA DATA SEQUENCE EGAHGLLVVT PYYSKPPQRG LQAHFTAVAD ATELPMLLYD IPGRSAVPIE DATA SEQUENCE PDTIRALASH PNIVGVKDAK ADLHSGAQIM ADTGLAYYSG DDALNLPWLA DATA SEQUENCE MGATGFISVI AHLAAGQLRE LLSAFGSGDI ATARKINIAV APLCNAMSRL DATA SEQUENCE GGVTLSKAGL RLQGIDVGDP RLPQVAATPE QIDALAADMR AASVLR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.948 174.900 0.080 0.000 0.946 5 G CA 0.000 45.142 45.100 0.070 0.000 0.502 6 F N 3.485 123.437 119.950 0.003 0.000 2.519 6 F HA 0.351 4.878 4.527 -0.000 0.000 0.381 6 F C 0.177 175.978 175.800 0.002 0.000 1.076 6 F CA -0.639 57.364 58.000 0.004 0.000 1.095 6 F CB 0.671 39.678 39.000 0.011 0.000 1.046 6 F HN -0.022 nan 8.300 nan 0.000 0.559 7 D N 6.388 126.456 120.400 -0.553 0.000 2.435 7 D HA 0.066 4.705 4.640 -0.000 0.000 0.230 7 D C 1.132 177.078 176.300 -0.589 0.000 1.215 7 D CA 0.021 53.773 54.000 -0.414 0.000 0.947 7 D CB 0.761 41.385 40.800 -0.293 0.000 1.048 7 D HN 0.398 nan 8.370 nan 0.000 0.512 8 V N 4.039 123.787 119.914 -0.277 0.000 2.287 8 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 8 V C 2.545 178.627 176.094 -0.019 0.000 1.053 8 V CA 2.092 64.381 62.300 -0.019 0.000 1.027 8 V CB -0.787 31.196 31.823 0.267 0.000 0.646 8 V HN 0.635 nan 8.190 nan 0.000 0.447 9 A N 0.044 122.833 122.820 -0.051 0.000 1.908 9 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 9 A C 2.384 179.927 177.584 -0.067 0.000 1.181 9 A CA 2.401 54.417 52.037 -0.035 0.000 0.627 9 A CB -0.762 18.199 19.000 -0.064 0.000 0.818 9 A HN 0.604 nan 8.150 nan 0.000 0.445 10 A N -1.234 121.505 122.820 -0.136 0.000 1.970 10 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 10 A C 2.210 179.689 177.584 -0.175 0.000 1.170 10 A CA 1.022 52.970 52.037 -0.149 0.000 0.645 10 A CB -0.272 18.628 19.000 -0.166 0.000 0.816 10 A HN 0.384 nan 8.150 nan 0.000 0.447 11 R N -0.728 119.624 120.500 -0.248 0.000 2.161 11 R HA 0.206 4.546 4.340 -0.000 0.000 0.213 11 R C 1.423 177.695 176.300 -0.048 0.000 1.055 11 R CA 0.830 56.807 56.100 -0.206 0.000 0.996 11 R CB -0.256 29.792 30.300 -0.420 0.000 0.901 11 R HN 0.529 nan 8.270 nan 0.000 0.456 12 L N -1.548 119.680 121.223 0.008 0.000 2.717 12 L HA 0.291 4.631 4.340 -0.000 0.000 0.239 12 L C 0.752 177.621 176.870 -0.002 0.000 1.086 12 L CA 0.321 55.185 54.840 0.040 0.000 0.897 12 L CB 0.467 42.594 42.059 0.113 0.000 1.214 12 L HN 0.269 nan 8.230 nan 0.000 0.508 13 G N 0.680 109.501 108.800 0.035 0.000 2.592 13 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.684 13 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.684 13 G C 0.253 175.238 174.900 0.143 0.000 1.291 13 G CA -0.042 45.077 45.100 0.032 0.000 0.891 13 G HN 0.105 nan 8.290 nan 0.000 0.544 14 T N -3.020 111.572 114.554 0.064 0.000 3.028 14 T HA 0.528 4.877 4.350 -0.000 0.000 0.250 14 T C 0.556 175.237 174.700 -0.033 0.000 0.979 14 T CA 1.170 63.286 62.100 0.026 0.000 1.004 14 T CB 0.364 69.182 68.868 -0.082 0.000 1.120 14 T HN 1.555 nan 8.240 nan 0.000 0.482 15 L N 2.151 123.351 121.223 -0.039 0.000 2.345 15 L HA 0.736 5.075 4.340 -0.000 0.000 0.274 15 L C -1.806 175.055 176.870 -0.016 0.000 0.999 15 L CA -1.188 53.639 54.840 -0.022 0.000 0.849 15 L CB 1.049 43.090 42.059 -0.031 0.000 1.220 15 L HN 0.172 nan 8.230 nan 0.000 0.422 16 L N 3.511 124.726 121.223 -0.013 0.000 2.342 16 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 16 L C 0.330 177.155 176.870 -0.074 0.000 1.008 16 L CA -0.269 54.527 54.840 -0.073 0.000 0.818 16 L CB 2.206 44.175 42.059 -0.149 0.000 1.296 16 L HN 0.466 nan 8.230 nan 0.000 0.427 17 T N 1.341 115.819 114.554 -0.126 0.000 2.806 17 T HA 0.492 4.841 4.350 -0.000 0.000 0.290 17 T C 0.320 174.912 174.700 -0.179 0.000 0.966 17 T CA -0.504 61.470 62.100 -0.211 0.000 1.060 17 T CB 1.288 69.935 68.868 -0.370 0.000 0.927 17 T HN 0.672 nan 8.240 nan 0.000 0.485 18 A N 5.106 127.842 122.820 -0.141 0.000 2.899 18 A HA 0.312 4.632 4.320 -0.000 0.000 0.287 18 A C 0.468 178.070 177.584 0.031 0.000 1.715 18 A CA -0.258 51.743 52.037 -0.060 0.000 1.393 18 A CB -0.705 18.283 19.000 -0.020 0.000 1.070 18 A HN 0.898 nan 8.150 nan 0.000 0.587 19 M N 3.676 123.276 119.600 0.000 0.000 2.217 19 M HA 0.308 4.787 4.480 -0.000 0.000 0.354 19 M C 0.392 176.803 176.300 0.186 0.000 1.225 19 M CA -0.359 55.013 55.300 0.121 0.000 1.137 19 M CB 0.782 33.394 32.600 0.019 0.000 1.576 19 M HN 0.585 nan 8.290 nan 0.000 0.461 20 V N 2.507 122.601 119.914 0.300 0.000 2.999 20 V HA 0.182 4.301 4.120 -0.000 0.000 0.307 20 V C 0.071 176.098 176.094 -0.111 0.000 1.084 20 V CA -0.304 61.978 62.300 -0.030 0.000 1.155 20 V CB 0.360 32.063 31.823 -0.200 0.000 0.975 20 V HN 0.856 nan 8.190 nan 0.000 0.490 21 T N 5.774 120.168 114.554 -0.266 0.000 2.762 21 T HA 0.408 4.758 4.350 -0.000 0.000 0.303 21 T C -2.473 171.773 174.700 -0.756 0.000 0.977 21 T CA -0.791 61.062 62.100 -0.412 0.000 0.961 21 T CB 0.887 69.525 68.868 -0.384 0.000 0.944 21 T HN 0.714 nan 8.240 nan 0.000 0.481 22 P HA 0.237 nan 4.420 nan 0.000 0.268 22 P C -0.811 176.240 177.300 -0.415 0.000 1.204 22 P CA -0.026 62.848 63.100 -0.378 0.000 0.768 22 P CB 0.280 31.885 31.700 -0.157 0.000 0.842 23 F N 0.268 120.212 119.950 -0.010 0.000 2.546 23 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 23 F C 1.082 176.876 175.800 -0.010 0.000 1.076 23 F CA -0.867 57.128 58.000 -0.009 0.000 0.928 23 F CB 1.552 40.545 39.000 -0.012 0.000 1.189 23 F HN 0.165 nan 8.300 nan 0.000 0.465 24 S N 0.773 116.592 115.700 0.197 0.000 2.617 24 S HA 0.113 4.583 4.470 -0.000 0.000 0.255 24 S C 1.439 176.091 174.600 0.087 0.000 1.318 24 S CA -0.035 58.227 58.200 0.102 0.000 0.978 24 S CB 0.817 64.058 63.200 0.069 0.000 0.961 24 S HN 0.935 nan 8.310 nan 0.000 0.582 25 G N 1.234 110.063 108.800 0.049 0.000 2.450 25 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.220 25 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.220 25 G C 0.925 175.836 174.900 0.018 0.000 1.130 25 G CA 1.110 46.229 45.100 0.032 0.000 0.760 25 G HN 0.849 nan 8.290 nan 0.000 0.557 26 D N -0.496 119.911 120.400 0.013 0.000 2.340 26 D HA 0.194 4.833 4.640 -0.000 0.000 0.220 26 D C 1.703 177.983 176.300 -0.032 0.000 1.039 26 D CA 0.900 54.895 54.000 -0.008 0.000 0.866 26 D CB -0.402 40.394 40.800 -0.007 0.000 0.913 26 D HN 0.536 nan 8.370 nan 0.000 0.523 27 G N 0.342 109.128 108.800 -0.023 0.000 2.194 27 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 27 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 27 G C 0.402 175.195 174.900 -0.178 0.000 0.987 27 G CA 0.385 45.413 45.100 -0.121 0.000 0.635 27 G HN 0.817 nan 8.290 nan 0.000 0.520 28 S N 0.316 115.997 115.700 -0.031 0.000 2.593 28 S HA 0.627 5.097 4.470 -0.000 0.000 0.269 28 S C 0.557 175.263 174.600 0.178 0.000 1.334 28 S CA -0.182 58.026 58.200 0.014 0.000 1.015 28 S CB 1.856 65.069 63.200 0.020 0.000 0.912 28 S HN 1.487 nan 8.310 nan 0.000 0.541 29 L N 1.749 123.091 121.223 0.199 0.000 2.578 29 L HA 0.223 4.563 4.340 -0.000 0.000 0.279 29 L C -0.082 176.881 176.870 0.154 0.000 1.227 29 L CA 0.916 55.916 54.840 0.266 0.000 0.900 29 L CB -0.051 42.112 42.059 0.173 0.000 1.144 29 L HN 0.833 nan 8.230 nan 0.000 0.496 30 D N 2.539 123.010 120.400 0.118 0.000 2.458 30 D HA 0.168 4.808 4.640 -0.000 0.000 0.258 30 D C 1.052 177.363 176.300 0.019 0.000 1.134 30 D CA 0.321 54.355 54.000 0.056 0.000 0.915 30 D CB 0.867 41.692 40.800 0.043 0.000 1.028 30 D HN 0.745 nan 8.370 nan 0.000 0.508 31 T N -0.213 114.355 114.554 0.023 0.000 2.951 31 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 31 T C 1.880 176.583 174.700 0.005 0.000 1.073 31 T CA 0.772 62.879 62.100 0.011 0.000 1.134 31 T CB 0.059 68.936 68.868 0.015 0.000 0.884 31 T HN 0.199 nan 8.240 nan 0.000 0.479 32 A N 1.882 124.707 122.820 0.008 0.000 1.898 32 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 32 A C 2.608 180.192 177.584 0.000 0.000 1.181 32 A CA 1.993 54.033 52.037 0.005 0.000 0.620 32 A CB -1.457 17.547 19.000 0.007 0.000 0.819 32 A HN 0.515 nan 8.150 nan 0.000 0.442 33 T N 0.296 114.848 114.554 -0.004 0.000 2.788 33 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 33 T C 2.182 176.872 174.700 -0.016 0.000 1.044 33 T CA 1.369 63.461 62.100 -0.013 0.000 1.139 33 T CB -0.394 68.462 68.868 -0.020 0.000 0.867 33 T HN 0.587 nan 8.240 nan 0.000 0.454 34 A N 1.562 124.370 122.820 -0.020 0.000 1.877 34 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 34 A C 2.657 180.240 177.584 -0.002 0.000 1.186 34 A CA 1.876 53.901 52.037 -0.020 0.000 0.620 34 A CB -1.143 17.841 19.000 -0.027 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 A N -0.254 122.567 122.820 0.001 0.000 1.902 35 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 35 A C 2.280 179.874 177.584 0.018 0.000 1.181 35 A CA 1.803 53.845 52.037 0.008 0.000 0.623 35 A CB -0.549 18.455 19.000 0.007 0.000 0.818 35 A HN 0.585 nan 8.150 nan 0.000 0.443 36 R N -0.602 119.907 120.500 0.015 0.000 2.083 36 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 36 R C 2.090 178.420 176.300 0.049 0.000 1.137 36 R CA 1.908 58.022 56.100 0.023 0.000 0.951 36 R CB -0.527 29.775 30.300 0.004 0.000 0.851 36 R HN 0.429 nan 8.270 nan 0.000 0.434 37 L N 1.000 122.247 121.223 0.040 0.000 2.017 37 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 37 L C 2.415 179.346 176.870 0.102 0.000 1.073 37 L CA 2.261 57.149 54.840 0.080 0.000 0.745 37 L CB -0.734 41.357 42.059 0.054 0.000 0.894 37 L HN 0.291 nan 8.230 nan 0.000 0.432 38 A N -0.409 122.443 122.820 0.052 0.000 1.908 38 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 38 A C 2.162 179.767 177.584 0.035 0.000 1.181 38 A CA 2.000 54.055 52.037 0.031 0.000 0.627 38 A CB -0.892 18.116 19.000 0.013 0.000 0.818 38 A HN 0.647 nan 8.150 nan 0.000 0.445 39 N N -1.090 117.638 118.700 0.048 0.000 2.166 39 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 39 N C 1.692 177.239 175.510 0.063 0.000 1.019 39 N CA 1.809 54.886 53.050 0.045 0.000 0.856 39 N CB -0.509 38.005 38.487 0.046 0.000 0.993 39 N HN 0.831 nan 8.380 nan 0.000 0.426 40 H N 0.898 119.968 119.070 -0.000 0.000 2.357 40 H HA 0.087 4.642 4.556 -0.001 0.000 0.301 40 H C 2.145 177.473 175.328 -0.001 0.000 1.082 40 H CA 1.261 57.310 56.048 0.003 0.000 1.342 40 H CB -0.265 29.502 29.762 0.009 0.000 1.389 40 H HN 0.087 nan 8.280 nan 0.000 0.511 41 L N -0.596 120.596 121.223 -0.052 0.000 2.109 41 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 41 L C 2.467 179.258 176.870 -0.132 0.000 1.086 41 L CA 0.783 55.541 54.840 -0.138 0.000 0.760 41 L CB -0.219 41.809 42.059 -0.050 0.000 0.910 41 L HN 0.217 nan 8.230 nan 0.000 0.437 42 V N -0.333 119.535 119.914 -0.077 0.000 2.307 42 V HA -0.265 3.854 4.120 -0.000 0.000 0.245 42 V C 2.033 178.084 176.094 -0.072 0.000 1.045 42 V CA 1.805 64.069 62.300 -0.061 0.000 1.024 42 V CB -0.507 31.298 31.823 -0.031 0.000 0.651 42 V HN 0.396 nan 8.190 nan 0.000 0.449 43 D N -0.364 119.990 120.400 -0.076 0.000 2.182 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 43 D C 2.248 178.483 176.300 -0.108 0.000 0.986 43 D CA 0.928 54.884 54.000 -0.073 0.000 0.847 43 D CB -0.213 40.558 40.800 -0.049 0.000 0.942 43 D HN 0.360 nan 8.370 nan 0.000 0.467 44 Q N -0.916 118.768 119.800 -0.192 0.000 2.472 44 Q HA 0.127 4.467 4.340 -0.000 0.000 0.208 44 Q C 1.412 177.350 176.000 -0.104 0.000 0.958 44 Q CA 0.935 56.625 55.803 -0.188 0.000 0.932 44 Q CB 0.839 29.377 28.738 -0.334 0.000 1.007 44 Q HN 0.426 nan 8.270 nan 0.000 0.508 45 G N -0.739 108.010 108.800 -0.085 0.000 2.318 45 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.172 45 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.172 45 G C 0.181 175.052 174.900 -0.048 0.000 1.002 45 G CA -0.239 44.829 45.100 -0.053 0.000 0.697 45 G HN 0.278 nan 8.290 nan 0.000 0.483 46 C N 2.605 121.870 119.300 -0.059 0.000 2.637 46 C HA 0.486 4.946 4.460 -0.000 0.000 0.418 46 C C 1.240 176.201 174.990 -0.048 0.000 1.319 46 C CA 0.689 59.675 59.018 -0.052 0.000 1.949 46 C CB 0.807 28.508 27.740 -0.065 0.000 2.639 46 C HN 0.597 nan 8.230 nan 0.000 0.594 47 D N 0.359 120.733 120.400 -0.044 0.000 2.395 47 D HA 0.344 4.984 4.640 -0.000 0.000 0.213 47 D C 0.416 176.693 176.300 -0.039 0.000 1.110 47 D CA 0.052 54.027 54.000 -0.042 0.000 0.835 47 D CB 0.221 40.995 40.800 -0.044 0.000 0.965 47 D HN 0.734 nan 8.370 nan 0.000 0.505 48 G N -0.505 108.269 108.800 -0.043 0.000 2.623 48 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 48 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 48 G C -2.025 172.839 174.900 -0.059 0.000 1.437 48 G CA -0.949 44.126 45.100 -0.043 0.000 0.798 48 G HN 0.094 nan 8.290 nan 0.000 0.488 49 L N -0.081 121.107 121.223 -0.057 0.000 2.472 49 L HA 0.556 4.895 4.340 -0.000 0.000 0.260 49 L C -0.633 176.188 176.870 -0.082 0.000 0.963 49 L CA -1.133 53.663 54.840 -0.074 0.000 0.829 49 L CB 2.547 44.576 42.059 -0.051 0.000 1.348 49 L HN 0.353 nan 8.230 nan 0.000 0.408 50 V N 3.077 122.930 119.914 -0.102 0.000 2.383 50 V HA 0.417 4.537 4.120 -0.000 0.000 0.275 50 V C 0.020 176.078 176.094 -0.062 0.000 1.036 50 V CA -0.631 61.611 62.300 -0.098 0.000 0.889 50 V CB 1.731 33.471 31.823 -0.138 0.000 0.985 50 V HN 0.490 nan 8.190 nan 0.000 0.459 51 V N 2.065 121.950 119.914 -0.047 0.000 2.630 51 V HA 0.701 4.820 4.120 -0.000 0.000 0.305 51 V C 0.498 176.582 176.094 -0.018 0.000 1.046 51 V CA -0.399 61.883 62.300 -0.029 0.000 0.934 51 V CB 1.373 33.179 31.823 -0.029 0.000 1.003 51 V HN 0.966 nan 8.190 nan 0.000 0.451 52 S N 1.383 117.080 115.700 -0.006 0.000 3.641 52 S HA -0.136 4.333 4.470 -0.000 0.000 0.346 52 S C 0.806 175.418 174.600 0.020 0.000 1.074 52 S CA 0.790 58.997 58.200 0.011 0.000 1.026 52 S CB -1.829 61.381 63.200 0.017 0.000 0.908 52 S HN 1.868 nan 8.310 nan 0.000 0.479 53 G N 1.054 109.864 108.800 0.017 0.000 2.508 53 G HA2 0.452 4.412 3.960 -0.000 0.000 0.278 53 G HA3 0.452 4.412 3.960 -0.000 0.000 0.278 53 G C 0.951 175.885 174.900 0.057 0.000 1.389 53 G CA 0.234 45.359 45.100 0.042 0.000 1.050 53 G HN 0.379 nan 8.290 nan 0.000 0.522 54 T N -0.000 114.610 114.554 0.094 0.000 2.720 54 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 54 T C 2.470 177.197 174.700 0.044 0.000 1.037 54 T CA 2.039 64.177 62.100 0.064 0.000 1.144 54 T CB -0.461 68.470 68.868 0.104 0.000 0.864 54 T HN 0.408 nan 8.240 nan 0.000 0.444 55 T N 0.966 115.557 114.554 0.060 0.000 2.995 55 T HA 0.094 4.444 4.350 -0.000 0.000 0.269 55 T C 2.014 176.728 174.700 0.024 0.000 1.091 55 T CA 0.898 63.028 62.100 0.050 0.000 1.128 55 T CB -0.366 68.562 68.868 0.100 0.000 0.891 55 T HN 0.524 nan 8.240 nan 0.000 0.492 56 G N 0.790 109.605 108.800 0.024 0.000 3.026 56 G HA2 0.131 4.091 3.960 -0.000 0.000 0.208 56 G HA3 0.131 4.091 3.960 -0.000 0.000 0.208 56 G C 0.138 175.041 174.900 0.006 0.000 1.169 56 G CA -0.260 44.836 45.100 -0.007 0.000 0.788 56 G HN 0.563 nan 8.290 nan 0.000 0.533 57 E N -0.225 119.993 120.200 0.029 0.000 2.416 57 E HA -0.275 4.075 4.350 -0.000 0.000 0.249 57 E C 1.832 178.479 176.600 0.078 0.000 1.124 57 E CA 0.257 56.699 56.400 0.071 0.000 0.732 57 E CB -1.607 28.195 29.700 0.169 0.000 1.286 57 E HN 0.635 nan 8.360 nan 0.000 0.394 58 S N -1.124 114.601 115.700 0.042 0.000 2.402 58 S HA -0.154 4.315 4.470 -0.000 0.000 0.233 58 S C -0.685 173.928 174.600 0.020 0.000 1.030 58 S CA 1.232 59.456 58.200 0.039 0.000 1.003 58 S CB -0.709 62.510 63.200 0.033 0.000 0.813 58 S HN 0.205 nan 8.310 nan 0.000 0.477 59 P HA 0.002 nan 4.420 nan 0.000 0.220 59 P C 1.296 178.588 177.300 -0.014 0.000 1.148 59 P CA 1.666 64.727 63.100 -0.065 0.000 0.803 59 P CB -0.318 31.301 31.700 -0.136 0.000 0.782 60 T N -6.584 107.983 114.554 0.020 0.000 3.040 60 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 60 T C 0.565 175.277 174.700 0.020 0.000 1.005 60 T CA -0.210 61.894 62.100 0.006 0.000 0.906 60 T CB -0.739 68.123 68.868 -0.009 0.000 1.082 60 T HN 0.067 nan 8.240 nan 0.000 0.531 61 T N 1.352 115.954 114.554 0.079 0.000 2.929 61 T HA 0.601 4.951 4.350 -0.000 0.000 0.284 61 T C 0.335 175.081 174.700 0.077 0.000 1.014 61 T CA -0.523 61.635 62.100 0.098 0.000 1.051 61 T CB 1.478 70.445 68.868 0.166 0.000 1.028 61 T HN 0.326 nan 8.240 nan 0.000 0.485 62 T N -0.214 114.380 114.554 0.066 0.000 2.849 62 T HA 0.248 4.597 4.350 -0.000 0.000 0.284 62 T C 0.666 175.418 174.700 0.088 0.000 1.004 62 T CA -0.619 61.521 62.100 0.067 0.000 1.021 62 T CB 0.457 69.350 68.868 0.043 0.000 1.013 62 T HN 0.511 nan 8.240 nan 0.000 0.527 63 D N 1.767 122.233 120.400 0.109 0.000 2.133 63 D HA -0.092 4.548 4.640 -0.000 0.000 0.192 63 D C 2.324 178.667 176.300 0.072 0.000 1.001 63 D CA 2.024 56.092 54.000 0.114 0.000 0.844 63 D CB -1.020 39.863 40.800 0.137 0.000 0.944 63 D HN 0.826 nan 8.370 nan 0.000 0.447 64 G N 0.548 109.383 108.800 0.057 0.000 2.446 64 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 64 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 64 G C 1.547 176.475 174.900 0.046 0.000 1.168 64 G CA 0.855 45.981 45.100 0.043 0.000 0.771 64 G HN 0.321 nan 8.290 nan 0.000 0.551 65 E N 0.258 120.493 120.200 0.058 0.000 2.072 65 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 65 E C 2.579 179.218 176.600 0.066 0.000 0.985 65 E CA 0.861 57.304 56.400 0.072 0.000 0.801 65 E CB -0.059 29.701 29.700 0.100 0.000 0.750 65 E HN 0.385 nan 8.360 nan 0.000 0.452 66 K N 0.412 120.850 120.400 0.063 0.000 2.063 66 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 66 K C 2.090 178.707 176.600 0.027 0.000 1.048 66 K CA 0.985 57.299 56.287 0.046 0.000 0.928 66 K CB -0.049 32.479 32.500 0.046 0.000 0.713 66 K HN 0.097 nan 8.250 nan 0.000 0.442 67 I N 1.500 122.087 120.570 0.029 0.000 2.202 67 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 67 I C 2.363 178.487 176.117 0.012 0.000 1.091 67 I CA 1.437 62.747 61.300 0.016 0.000 1.368 67 I CB -1.003 37.009 38.000 0.020 0.000 1.058 67 I HN 0.286 nan 8.210 nan 0.000 0.410 68 E N 0.682 120.894 120.200 0.021 0.000 2.085 68 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 68 E C 2.262 178.870 176.600 0.014 0.000 0.994 68 E CA 1.239 57.651 56.400 0.019 0.000 0.801 68 E CB -0.039 29.679 29.700 0.029 0.000 0.743 68 E HN 0.305 nan 8.360 nan 0.000 0.453 69 L N 0.592 121.826 121.223 0.018 0.000 2.027 69 L HA -0.114 4.225 4.340 -0.000 0.000 0.206 69 L C 2.259 179.125 176.870 -0.007 0.000 1.074 69 L CA 1.299 56.143 54.840 0.006 0.000 0.745 69 L CB -0.644 41.420 42.059 0.007 0.000 0.898 69 L HN 0.243 nan 8.230 nan 0.000 0.433 70 L N 0.119 121.336 121.223 -0.011 0.000 2.013 70 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 70 L C 2.686 179.536 176.870 -0.034 0.000 1.073 70 L CA 1.946 56.769 54.840 -0.028 0.000 0.753 70 L CB -0.688 41.352 42.059 -0.031 0.000 0.890 70 L HN 0.310 nan 8.230 nan 0.000 0.432 71 R N -0.589 119.898 120.500 -0.022 0.000 2.081 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 71 R C 2.253 178.544 176.300 -0.017 0.000 1.131 71 R CA 1.303 57.391 56.100 -0.021 0.000 0.960 71 R CB -0.761 29.533 30.300 -0.010 0.000 0.856 71 R HN 0.538 nan 8.270 nan 0.000 0.436 72 A N 0.837 123.651 122.820 -0.009 0.000 1.898 72 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 72 A C 2.386 179.965 177.584 -0.008 0.000 1.181 72 A CA 1.310 53.344 52.037 -0.005 0.000 0.620 72 A CB -0.447 18.552 19.000 -0.001 0.000 0.819 72 A HN 0.109 nan 8.150 nan 0.000 0.442 73 V N -0.026 119.879 119.914 -0.014 0.000 2.358 73 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 73 V C 2.545 178.628 176.094 -0.018 0.000 1.047 73 V CA 1.797 64.088 62.300 -0.015 0.000 1.035 73 V CB -0.806 31.005 31.823 -0.020 0.000 0.658 73 V HN 0.548 nan 8.190 nan 0.000 0.452 74 L N 0.075 121.275 121.223 -0.037 0.000 2.042 74 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 74 L C 2.669 179.531 176.870 -0.012 0.000 1.076 74 L CA 2.027 56.839 54.840 -0.047 0.000 0.749 74 L CB -0.517 41.488 42.059 -0.089 0.000 0.893 74 L HN 0.402 nan 8.230 nan 0.000 0.432 75 E N 0.335 120.529 120.200 -0.011 0.000 2.077 75 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 75 E C 2.062 178.665 176.600 0.006 0.000 0.989 75 E CA 1.573 57.973 56.400 -0.000 0.000 0.800 75 E CB -0.102 29.597 29.700 -0.001 0.000 0.746 75 E HN 0.380 nan 8.360 nan 0.000 0.452 76 A N -0.054 122.769 122.820 0.006 0.000 1.873 76 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 76 A C 2.166 179.759 177.584 0.014 0.000 1.186 76 A CA 2.213 54.256 52.037 0.010 0.000 0.616 76 A CB -0.237 18.769 19.000 0.010 0.000 0.823 76 A HN 0.565 nan 8.150 nan 0.000 0.442 77 V N -4.766 115.158 119.914 0.018 0.000 3.392 77 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 77 V C 1.735 177.858 176.094 0.048 0.000 1.561 77 V CA 0.776 63.091 62.300 0.024 0.000 1.056 77 V CB -0.431 31.402 31.823 0.017 0.000 0.882 77 V HN 0.367 nan 8.190 nan 0.000 0.440 78 G N 0.601 109.439 108.800 0.064 0.000 2.479 78 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 78 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 78 G C 0.905 175.906 174.900 0.168 0.000 1.115 78 G CA 1.251 46.444 45.100 0.156 0.000 0.757 78 G HN 0.520 nan 8.290 nan 0.000 0.560 79 D N -0.315 120.132 120.400 0.078 0.000 2.347 79 D HA 0.026 4.666 4.640 -0.000 0.000 0.215 79 D C 2.386 178.695 176.300 0.014 0.000 0.976 79 D CA 0.526 54.553 54.000 0.045 0.000 0.884 79 D CB 0.115 40.931 40.800 0.027 0.000 0.915 79 D HN 0.636 nan 8.370 nan 0.000 0.526 80 R N -1.251 119.257 120.500 0.014 0.000 2.538 80 R HA 0.597 4.937 4.340 -0.000 0.000 0.372 80 R C -0.230 176.060 176.300 -0.017 0.000 0.950 80 R CA -0.308 55.786 56.100 -0.010 0.000 1.168 80 R CB 0.729 31.024 30.300 -0.008 0.000 1.542 80 R HN -0.046 nan 8.270 nan 0.000 0.536 81 A N 1.449 124.270 122.820 0.000 0.000 2.587 81 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 81 A C -1.177 176.422 177.584 0.024 0.000 1.087 81 A CA -1.058 50.977 52.037 -0.004 0.000 0.692 81 A CB 1.363 20.366 19.000 0.005 0.000 1.291 81 A HN 0.131 nan 8.150 nan 0.000 0.407 82 R N 0.657 121.159 120.500 0.003 0.000 2.340 82 R HA 0.447 4.787 4.340 -0.000 0.000 0.300 82 R C -0.908 175.505 176.300 0.187 0.000 1.069 82 R CA -0.401 55.755 56.100 0.094 0.000 0.984 82 R CB 0.563 30.851 30.300 -0.019 0.000 1.003 82 R HN 0.370 nan 8.270 nan 0.000 0.459 83 V N 5.436 125.583 119.914 0.389 0.000 2.334 83 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 83 V C 0.056 176.157 176.094 0.011 0.000 1.016 83 V CA -0.772 61.572 62.300 0.073 0.000 0.832 83 V CB 1.235 33.030 31.823 -0.046 0.000 0.999 83 V HN 0.453 nan 8.190 nan 0.000 0.439 84 I N 4.187 124.746 120.570 -0.018 0.000 2.359 84 I HA 0.679 4.849 4.170 -0.000 0.000 0.294 84 I C 0.542 176.627 176.117 -0.054 0.000 0.987 84 I CA -1.040 60.236 61.300 -0.040 0.000 1.225 84 I CB 1.414 39.362 38.000 -0.085 0.000 1.366 84 I HN 0.627 nan 8.210 nan 0.000 0.466 85 A N 4.633 127.426 122.820 -0.046 0.000 2.292 85 A HA 0.734 5.054 4.320 -0.000 0.000 0.319 85 A C 0.469 178.036 177.584 -0.028 0.000 1.206 85 A CA -0.513 51.501 52.037 -0.038 0.000 0.835 85 A CB 0.685 19.663 19.000 -0.037 0.000 1.164 85 A HN 0.858 nan 8.150 nan 0.000 0.505 86 G N 0.643 109.433 108.800 -0.017 0.000 2.361 86 G HA2 0.500 4.460 3.960 -0.000 0.000 0.260 86 G HA3 0.500 4.460 3.960 -0.000 0.000 0.260 86 G C 0.518 175.422 174.900 0.008 0.000 1.261 86 G CA 0.444 45.549 45.100 0.009 0.000 0.897 86 G HN 1.536 nan 8.290 nan 0.000 0.499 87 A N 2.382 125.211 122.820 0.016 0.000 2.585 87 A HA 0.648 4.967 4.320 -0.000 0.000 0.266 87 A C 1.030 178.609 177.584 -0.008 0.000 1.178 87 A CA 0.409 52.437 52.037 -0.015 0.000 0.966 87 A CB 0.403 19.388 19.000 -0.026 0.000 1.170 87 A HN 1.077 nan 8.150 nan 0.000 0.558 88 G N 0.147 108.984 108.800 0.062 0.000 2.379 88 G HA2 0.516 4.475 3.960 -0.000 0.000 0.327 88 G HA3 0.516 4.475 3.960 -0.000 0.000 0.327 88 G C -0.001 174.949 174.900 0.083 0.000 1.145 88 G CA 0.402 45.559 45.100 0.095 0.000 0.905 88 G HN 0.462 nan 8.290 nan 0.000 0.466 89 T N -1.468 113.095 114.554 0.014 0.000 2.676 89 T HA 0.398 4.748 4.350 -0.000 0.000 0.269 89 T C 0.816 175.325 174.700 -0.318 0.000 0.952 89 T CA -0.703 61.352 62.100 -0.075 0.000 1.040 89 T CB 0.891 69.807 68.868 0.080 0.000 1.352 89 T HN 0.748 nan 8.240 nan 0.000 0.554 90 Y N -0.575 119.331 120.300 -0.657 0.000 2.495 90 Y HA 0.450 5.000 4.550 -0.000 0.000 0.293 90 Y C -0.017 175.723 175.900 -0.267 0.000 1.186 90 Y CA -1.058 56.672 58.100 -0.616 0.000 1.266 90 Y CB 0.172 38.259 38.460 -0.622 0.000 1.101 90 Y HN 0.383 nan 8.280 nan 0.000 0.517 91 D N 1.203 121.706 120.400 0.171 0.000 2.469 91 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 91 D C 0.518 176.922 176.300 0.173 0.000 1.173 91 D CA -0.333 53.745 54.000 0.130 0.000 0.882 91 D CB 2.138 43.084 40.800 0.244 0.000 1.129 91 D HN 0.098 nan 8.370 nan 0.000 0.549 92 T N 2.018 116.667 114.554 0.158 0.000 2.684 92 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 92 T C 1.826 176.569 174.700 0.072 0.000 1.036 92 T CA 1.733 63.940 62.100 0.178 0.000 1.148 92 T CB -0.002 68.969 68.868 0.170 0.000 0.863 92 T HN 0.546 nan 8.240 nan 0.000 0.436 93 A N 0.687 123.554 122.820 0.078 0.000 1.933 93 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 93 A C 2.077 179.737 177.584 0.126 0.000 1.175 93 A CA 1.821 53.898 52.037 0.068 0.000 0.628 93 A CB -0.924 18.105 19.000 0.049 0.000 0.814 93 A HN 0.760 nan 8.150 nan 0.000 0.444 94 H N -0.550 118.542 119.070 0.037 0.000 2.357 94 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 94 H C 2.287 177.643 175.328 0.045 0.000 1.082 94 H CA 1.201 57.279 56.048 0.049 0.000 1.342 94 H CB 0.231 30.041 29.762 0.081 0.000 1.389 94 H HN 0.483 nan 8.280 nan 0.000 0.511 95 S N 0.595 116.299 115.700 0.006 0.000 2.370 95 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 95 S C 2.200 176.760 174.600 -0.067 0.000 1.033 95 S CA 1.369 59.517 58.200 -0.085 0.000 1.011 95 S CB -0.194 62.985 63.200 -0.035 0.000 0.852 95 S HN 0.355 nan 8.310 nan 0.000 0.457 96 I N 1.190 121.737 120.570 -0.037 0.000 2.179 96 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 96 I C 2.687 178.805 176.117 0.003 0.000 1.088 96 I CA 1.286 62.568 61.300 -0.030 0.000 1.357 96 I CB -0.322 37.663 38.000 -0.024 0.000 1.051 96 I HN 0.187 nan 8.210 nan 0.000 0.409 97 R N 0.041 120.568 120.500 0.045 0.000 2.091 97 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 97 R C 2.246 178.574 176.300 0.046 0.000 1.136 97 R CA 1.230 57.368 56.100 0.065 0.000 0.959 97 R CB -0.453 29.922 30.300 0.126 0.000 0.856 97 R HN 0.224 nan 8.270 nan 0.000 0.437 98 L N 0.483 121.718 121.223 0.020 0.000 2.056 98 L HA -0.055 4.284 4.340 -0.000 0.000 0.207 98 L C 2.326 179.184 176.870 -0.019 0.000 1.078 98 L CA 1.776 56.606 54.840 -0.016 0.000 0.749 98 L CB -0.828 41.161 42.059 -0.115 0.000 0.901 98 L HN 0.127 nan 8.230 nan 0.000 0.433 99 A N -0.866 121.936 122.820 -0.029 0.000 1.877 99 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 99 A C 2.341 179.916 177.584 -0.016 0.000 1.186 99 A CA 1.861 53.882 52.037 -0.028 0.000 0.620 99 A CB -0.445 18.530 19.000 -0.041 0.000 0.822 99 A HN 0.406 nan 8.150 nan 0.000 0.443 100 K N -0.346 120.049 120.400 -0.008 0.000 2.063 100 K HA -0.097 4.222 4.320 -0.000 0.000 0.208 100 K C 2.293 178.895 176.600 0.002 0.000 1.048 100 K CA 1.247 57.534 56.287 -0.000 0.000 0.928 100 K CB -0.336 32.168 32.500 0.006 0.000 0.713 100 K HN 0.449 nan 8.250 nan 0.000 0.442 101 A N 0.796 123.620 122.820 0.007 0.000 1.930 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 101 A C 2.376 179.959 177.584 -0.002 0.000 1.175 101 A CA 1.464 53.506 52.037 0.009 0.000 0.627 101 A CB -0.893 18.119 19.000 0.021 0.000 0.815 101 A HN 0.426 nan 8.150 nan 0.000 0.443 102 C N -1.047 118.248 119.300 -0.008 0.000 2.446 102 C HA 0.106 4.565 4.460 -0.000 0.000 0.277 102 C C 3.307 178.282 174.990 -0.026 0.000 1.275 102 C CA 0.604 59.610 59.018 -0.021 0.000 1.727 102 C CB -1.337 26.388 27.740 -0.025 0.000 2.010 102 C HN 0.706 nan 8.230 nan 0.000 0.486 103 A N 0.890 123.700 122.820 -0.017 0.000 1.883 103 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 103 A C 2.383 179.961 177.584 -0.010 0.000 1.186 103 A CA 2.273 54.303 52.037 -0.011 0.000 0.624 103 A CB -1.045 17.953 19.000 -0.003 0.000 0.822 103 A HN 0.600 nan 8.150 nan 0.000 0.444 104 A N -0.888 121.928 122.820 -0.006 0.000 2.024 104 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 104 A C 1.832 179.409 177.584 -0.011 0.000 1.164 104 A CA 1.741 53.776 52.037 -0.004 0.000 0.643 104 A CB -0.332 18.668 19.000 0.001 0.000 0.806 104 A HN 0.437 nan 8.150 nan 0.000 0.451 105 E N -1.522 118.665 120.200 -0.020 0.000 2.435 105 E HA 0.147 4.496 4.350 -0.000 0.000 0.195 105 E C 1.284 177.853 176.600 -0.052 0.000 1.029 105 E CA 0.783 57.165 56.400 -0.031 0.000 0.865 105 E CB -0.080 29.600 29.700 -0.034 0.000 0.833 105 E HN 0.822 nan 8.360 nan 0.000 0.510 106 G N 0.719 109.485 108.800 -0.057 0.000 2.138 106 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.193 106 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.193 106 G C 0.491 175.279 174.900 -0.187 0.000 0.998 106 G CA 0.066 45.116 45.100 -0.084 0.000 0.668 106 G HN 0.483 nan 8.290 nan 0.000 0.516 107 A N -0.475 122.253 122.820 -0.153 0.000 2.555 107 A HA 0.489 4.809 4.320 -0.000 0.000 0.233 107 A C 0.921 178.419 177.584 -0.143 0.000 1.060 107 A CA 1.350 53.271 52.037 -0.192 0.000 0.759 107 A CB 0.053 18.998 19.000 -0.092 0.000 0.995 107 A HN 0.690 nan 8.150 nan 0.000 0.506 108 H N 0.652 119.722 119.070 -0.000 0.000 2.544 108 H HA 0.354 4.910 4.556 -0.000 0.000 0.269 108 H C 1.122 176.465 175.328 0.027 0.000 0.970 108 H CA 0.528 56.584 56.048 0.014 0.000 1.219 108 H CB 0.497 30.264 29.762 0.007 0.000 1.421 108 H HN 0.881 nan 8.280 nan 0.000 0.555 109 G N -0.402 108.457 108.800 0.099 0.000 2.495 109 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 109 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 109 G C -1.976 172.923 174.900 -0.002 0.000 1.397 109 G CA -0.904 44.227 45.100 0.052 0.000 0.790 109 G HN 0.012 nan 8.290 nan 0.000 0.486 110 L N -0.160 121.050 121.223 -0.022 0.000 2.362 110 L HA 0.707 5.047 4.340 -0.000 0.000 0.271 110 L C -0.979 175.865 176.870 -0.043 0.000 1.002 110 L CA -1.016 53.805 54.840 -0.031 0.000 0.818 110 L CB 2.202 44.245 42.059 -0.027 0.000 1.298 110 L HN 0.477 nan 8.230 nan 0.000 0.420 111 L N 3.342 124.544 121.223 -0.035 0.000 2.313 111 L HA 0.662 5.002 4.340 -0.000 0.000 0.283 111 L C -0.988 175.920 176.870 0.064 0.000 1.013 111 L CA -0.260 54.562 54.840 -0.029 0.000 0.816 111 L CB 1.766 43.769 42.059 -0.093 0.000 1.236 111 L HN 0.288 nan 8.230 nan 0.000 0.419 112 V N 6.114 126.109 119.914 0.135 0.000 2.409 112 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 112 V C -0.111 176.249 176.094 0.444 0.000 1.017 112 V CA -0.746 61.713 62.300 0.265 0.000 0.841 112 V CB 1.553 33.552 31.823 0.294 0.000 1.003 112 V HN 0.598 nan 8.190 nan 0.000 0.426 113 V N 4.658 124.807 119.914 0.392 0.000 2.834 113 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 113 V C 0.899 177.200 176.094 0.345 0.000 1.066 113 V CA 0.187 62.707 62.300 0.366 0.000 1.052 113 V CB 1.997 33.987 31.823 0.279 0.000 1.021 113 V HN 1.006 nan 8.190 nan 0.000 0.480 114 T N 8.616 123.370 114.554 0.334 0.000 2.866 114 T HA 0.072 4.422 4.350 -0.000 0.000 0.293 114 T C -2.474 172.183 174.700 -0.072 0.000 1.005 114 T CA -0.140 62.089 62.100 0.215 0.000 1.162 114 T CB 0.175 69.151 68.868 0.180 0.000 0.968 114 T HN 0.636 nan 8.240 nan 0.000 0.530 115 P HA -0.013 nan 4.420 nan 0.000 0.257 115 P C -0.539 176.603 177.300 -0.264 0.000 1.162 115 P CA 0.262 63.054 63.100 -0.513 0.000 0.762 115 P CB -0.114 31.220 31.700 -0.610 0.000 0.753 116 Y N 2.810 123.131 120.300 0.035 0.000 2.374 116 Y HA 0.362 4.912 4.550 -0.001 0.000 0.322 116 Y C 1.646 177.709 175.900 0.271 0.000 1.275 116 Y CA -1.076 57.075 58.100 0.085 0.000 1.307 116 Y CB -0.086 38.380 38.460 0.011 0.000 1.282 116 Y HN 0.526 nan 8.280 nan 0.000 0.509 117 Y N -0.021 120.437 120.300 0.263 0.000 2.760 117 Y HA -0.439 4.110 4.550 -0.001 0.000 0.484 117 Y C 1.932 177.910 175.900 0.129 0.000 1.172 117 Y CA 3.148 61.384 58.100 0.226 0.000 2.808 117 Y CB -1.964 36.727 38.460 0.385 0.000 0.948 117 Y HN 0.781 nan 8.280 nan 0.000 0.551 118 S N 1.229 116.901 115.700 -0.047 0.000 2.527 118 S HA 0.088 4.557 4.470 -0.000 0.000 0.222 118 S C 0.723 175.223 174.600 -0.167 0.000 0.985 118 S CA 0.688 58.750 58.200 -0.231 0.000 0.921 118 S CB -0.330 62.787 63.200 -0.138 0.000 0.772 118 S HN 0.542 nan 8.310 nan 0.000 0.529 119 K N 1.359 121.700 120.400 -0.100 0.000 3.419 119 K HA -0.100 4.220 4.320 -0.000 0.000 0.272 119 K C -2.591 173.961 176.600 -0.079 0.000 0.973 119 K CA 0.390 56.633 56.287 -0.075 0.000 0.749 119 K CB -1.767 30.689 32.500 -0.074 0.000 1.403 119 K HN 0.467 nan 8.250 nan 0.000 0.456 120 P HA 0.124 nan 4.420 nan 0.000 0.270 120 P C -2.108 175.162 177.300 -0.050 0.000 1.223 120 P CA -1.021 62.028 63.100 -0.086 0.000 0.785 120 P CB 0.024 31.651 31.700 -0.121 0.000 0.923 121 P HA 0.094 nan 4.420 nan 0.000 0.275 121 P C 0.777 178.081 177.300 0.005 0.000 1.266 121 P CA -0.138 62.955 63.100 -0.011 0.000 0.793 121 P CB 0.705 32.399 31.700 -0.009 0.000 1.074 122 Q N 0.638 120.453 119.800 0.024 0.000 2.135 122 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 122 Q C 2.149 178.183 176.000 0.057 0.000 0.981 122 Q CA 1.728 57.561 55.803 0.051 0.000 0.856 122 Q CB -0.479 28.291 28.738 0.054 0.000 0.902 122 Q HN 0.594 nan 8.270 nan 0.000 0.425 123 R N -0.445 120.078 120.500 0.039 0.000 2.115 123 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 123 R C 2.149 178.470 176.300 0.036 0.000 1.111 123 R CA 1.442 57.566 56.100 0.040 0.000 0.976 123 R CB -0.829 29.488 30.300 0.028 0.000 0.870 123 R HN 0.162 nan 8.270 nan 0.000 0.445 124 G N 2.272 111.079 108.800 0.013 0.000 2.421 124 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 124 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 124 G C 1.620 176.515 174.900 -0.009 0.000 1.171 124 G CA 0.750 45.845 45.100 -0.009 0.000 0.775 124 G HN 0.169 nan 8.290 nan 0.000 0.543 125 L N -0.094 121.126 121.223 -0.005 0.000 2.012 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 125 L C 2.992 179.970 176.870 0.179 0.000 1.073 125 L CA 1.794 56.641 54.840 0.012 0.000 0.748 125 L CB -0.621 41.520 42.059 0.137 0.000 0.891 125 L HN 0.331 nan 8.230 nan 0.000 0.431 126 Q N 0.007 119.921 119.800 0.190 0.000 2.030 126 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 126 Q C 2.307 178.401 176.000 0.158 0.000 0.986 126 Q CA 2.039 57.966 55.803 0.205 0.000 0.843 126 Q CB -0.112 28.706 28.738 0.133 0.000 0.904 126 Q HN 0.525 nan 8.270 nan 0.000 0.420 127 A N -0.205 122.674 122.820 0.098 0.000 1.933 127 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 127 A C 1.757 179.374 177.584 0.055 0.000 1.175 127 A CA 1.898 53.975 52.037 0.067 0.000 0.628 127 A CB -0.936 18.090 19.000 0.043 0.000 0.814 127 A HN 0.691 nan 8.150 nan 0.000 0.444 128 H N -1.553 117.467 119.070 -0.083 0.000 2.270 128 H HA -0.115 4.440 4.556 -0.001 0.000 0.299 128 H C 1.611 176.842 175.328 -0.163 0.000 1.077 128 H CA 2.230 58.166 56.048 -0.186 0.000 1.294 128 H CB -0.394 29.148 29.762 -0.367 0.000 1.371 128 H HN 0.381 nan 8.280 nan 0.000 0.491 129 F N 0.465 120.408 119.950 -0.011 0.000 2.216 129 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 129 F C 2.706 178.400 175.800 -0.176 0.000 1.085 129 F CA 1.605 59.535 58.000 -0.115 0.000 1.326 129 F CB -0.856 38.142 39.000 -0.004 0.000 1.027 129 F HN 0.224 nan 8.300 nan 0.000 0.497 130 T N -0.226 114.383 114.554 0.092 0.000 2.737 130 T HA -0.165 4.184 4.350 -0.000 0.000 0.265 130 T C 2.349 177.031 174.700 -0.030 0.000 1.038 130 T CA 1.356 63.477 62.100 0.035 0.000 1.144 130 T CB -0.713 68.224 68.868 0.115 0.000 0.866 130 T HN 0.271 nan 8.240 nan 0.000 0.434 131 A N 1.033 123.822 122.820 -0.052 0.000 1.908 131 A HA -0.076 4.243 4.320 -0.000 0.000 0.218 131 A C 2.578 180.094 177.584 -0.113 0.000 1.181 131 A CA 1.521 53.516 52.037 -0.069 0.000 0.627 131 A CB -1.024 17.927 19.000 -0.082 0.000 0.818 131 A HN 0.369 nan 8.150 nan 0.000 0.445 132 V N -0.325 119.468 119.914 -0.201 0.000 2.358 132 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 132 V C 3.011 179.018 176.094 -0.146 0.000 1.047 132 V CA 1.775 63.964 62.300 -0.186 0.000 1.035 132 V CB -1.230 30.439 31.823 -0.256 0.000 0.658 132 V HN 0.603 nan 8.190 nan 0.000 0.452 133 A N -0.186 122.505 122.820 -0.215 0.000 1.972 133 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 133 A C 1.889 179.364 177.584 -0.182 0.000 1.169 133 A CA 1.879 53.692 52.037 -0.373 0.000 0.635 133 A CB -0.511 17.910 19.000 -0.965 0.000 0.810 133 A HN 0.526 nan 8.150 nan 0.000 0.446 134 D N -0.228 120.152 120.400 -0.033 0.000 2.347 134 D HA 0.120 4.760 4.640 -0.000 0.000 0.215 134 D C 1.972 178.293 176.300 0.034 0.000 0.976 134 D CA 1.001 55.060 54.000 0.098 0.000 0.884 134 D CB -0.108 40.752 40.800 0.101 0.000 0.915 134 D HN 0.446 nan 8.370 nan 0.000 0.526 135 A N 0.153 122.967 122.820 -0.010 0.000 1.968 135 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 135 A C 1.414 178.997 177.584 -0.001 0.000 1.169 135 A CA 1.375 53.406 52.037 -0.010 0.000 0.638 135 A CB -0.105 18.877 19.000 -0.030 0.000 0.812 135 A HN 0.335 nan 8.150 nan 0.000 0.446 136 T N -4.789 109.765 114.554 -0.001 0.000 2.838 136 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 136 T C -0.302 174.408 174.700 0.017 0.000 1.113 136 T CA -0.515 61.588 62.100 0.005 0.000 1.008 136 T CB 1.244 70.110 68.868 -0.003 0.000 1.259 136 T HN -0.022 nan 8.240 nan 0.000 0.520 137 E N 0.626 120.839 120.200 0.021 0.000 2.445 137 E HA 0.257 4.607 4.350 -0.000 0.000 0.189 137 E C 0.358 176.971 176.600 0.022 0.000 1.069 137 E CA -0.072 56.344 56.400 0.027 0.000 0.871 137 E CB -0.280 29.439 29.700 0.031 0.000 0.991 137 E HN 0.534 nan 8.360 nan 0.000 0.481 138 L N 3.081 124.310 121.223 0.010 0.000 2.417 138 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 138 L C -1.902 174.951 176.870 -0.029 0.000 1.158 138 L CA -1.828 53.020 54.840 0.012 0.000 0.819 138 L CB 0.214 42.278 42.059 0.009 0.000 1.112 138 L HN -0.174 nan 8.230 nan 0.000 0.458 139 P HA 0.092 nan 4.420 nan 0.000 0.271 139 P C -0.993 176.248 177.300 -0.098 0.000 1.216 139 P CA -0.218 62.791 63.100 -0.151 0.000 0.776 139 P CB 1.100 32.710 31.700 -0.150 0.000 0.881 140 M N 3.275 122.791 119.600 -0.141 0.000 2.326 140 M HA 0.417 4.897 4.480 -0.000 0.000 0.306 140 M C -1.720 174.507 176.300 -0.121 0.000 1.054 140 M CA -0.841 54.393 55.300 -0.111 0.000 0.922 140 M CB 1.450 33.974 32.600 -0.126 0.000 1.632 140 M HN 0.152 nan 8.290 nan 0.000 0.436 141 L N 5.385 126.547 121.223 -0.102 0.000 2.317 141 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 141 L C -0.902 175.892 176.870 -0.127 0.000 1.024 141 L CA -0.894 53.872 54.840 -0.122 0.000 0.810 141 L CB 1.766 43.746 42.059 -0.131 0.000 1.240 141 L HN 0.713 nan 8.230 nan 0.000 0.427 142 L N 2.724 123.820 121.223 -0.212 0.000 2.350 142 L HA 0.269 4.608 4.340 -0.000 0.000 0.275 142 L C -0.851 175.986 176.870 -0.056 0.000 1.099 142 L CA -0.437 54.238 54.840 -0.275 0.000 0.808 142 L CB 0.621 42.360 42.059 -0.534 0.000 1.149 142 L HN 0.428 nan 8.230 nan 0.000 0.442 143 Y N 2.667 122.918 120.300 -0.082 0.000 2.478 143 Y HA 0.256 4.806 4.550 -0.000 0.000 0.329 143 Y C -0.584 175.331 175.900 0.024 0.000 0.967 143 Y CA -1.861 56.223 58.100 -0.027 0.000 1.255 143 Y CB 0.801 39.280 38.460 0.031 0.000 1.103 143 Y HN 0.483 nan 8.280 nan 0.000 0.497 144 D N 6.386 126.879 120.400 0.154 0.000 2.380 144 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 144 D C -0.708 175.584 176.300 -0.014 0.000 1.154 144 D CA 0.246 54.273 54.000 0.045 0.000 0.859 144 D CB 0.068 40.899 40.800 0.051 0.000 1.045 144 D HN 0.642 nan 8.370 nan 0.000 0.495 145 I N 6.028 126.507 120.570 -0.151 0.000 2.867 145 I HA 0.248 4.417 4.170 -0.000 0.000 0.282 145 I C -1.941 174.130 176.117 -0.076 0.000 1.437 145 I CA -1.921 59.274 61.300 -0.176 0.000 0.918 145 I CB 1.696 39.397 38.000 -0.497 0.000 1.612 145 I HN 0.150 nan 8.210 nan 0.000 0.592 146 P HA -0.069 nan 4.420 nan 0.000 0.220 146 P C 1.502 178.813 177.300 0.018 0.000 1.148 146 P CA 1.328 64.440 63.100 0.021 0.000 0.803 146 P CB 0.122 31.847 31.700 0.042 0.000 0.782 147 G N 0.124 108.932 108.800 0.013 0.000 2.448 147 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 147 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 147 G C 1.786 176.688 174.900 0.004 0.000 1.127 147 G CA 0.366 45.475 45.100 0.016 0.000 0.766 147 G HN 0.286 nan 8.290 nan 0.000 0.552 148 R N -0.322 120.166 120.500 -0.021 0.000 2.123 148 R HA 0.162 4.501 4.340 -0.000 0.000 0.209 148 R C 2.683 178.995 176.300 0.020 0.000 1.078 148 R CA 0.788 56.871 56.100 -0.028 0.000 1.028 148 R CB -0.092 30.157 30.300 -0.084 0.000 0.939 148 R HN 0.215 nan 8.270 nan 0.000 0.463 149 S N 0.195 115.917 115.700 0.037 0.000 2.470 149 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 149 S C 1.124 175.789 174.600 0.108 0.000 1.006 149 S CA 0.674 58.946 58.200 0.121 0.000 0.934 149 S CB 0.629 63.884 63.200 0.092 0.000 0.778 149 S HN 0.506 nan 8.310 nan 0.000 0.517 150 A N -0.094 122.766 122.820 0.067 0.000 3.383 150 A HA -0.158 4.162 4.320 -0.000 0.000 0.264 150 A C 0.480 178.086 177.584 0.037 0.000 1.154 150 A CA 0.882 52.951 52.037 0.053 0.000 1.179 150 A CB -2.310 16.728 19.000 0.064 0.000 1.133 150 A HN 1.189 nan 8.150 nan 0.000 0.933 151 V N -3.756 116.181 119.914 0.039 0.000 2.888 151 V HA 0.882 5.002 4.120 -0.000 0.000 0.309 151 V C -2.840 173.284 176.094 0.050 0.000 1.114 151 V CA -1.783 60.538 62.300 0.036 0.000 0.940 151 V CB 2.234 34.071 31.823 0.023 0.000 1.021 151 V HN 0.339 nan 8.190 nan 0.000 0.426 152 P HA 0.509 nan 4.420 nan 0.000 0.278 152 P C -0.445 176.909 177.300 0.091 0.000 1.258 152 P CA -0.521 62.621 63.100 0.071 0.000 0.811 152 P CB 1.198 32.941 31.700 0.071 0.000 1.063 153 I N 1.475 122.106 120.570 0.102 0.000 2.308 153 I HA 0.115 4.285 4.170 -0.000 0.000 0.293 153 I C 1.166 177.335 176.117 0.087 0.000 1.078 153 I CA -0.443 60.923 61.300 0.110 0.000 1.292 153 I CB -0.131 37.912 38.000 0.071 0.000 1.423 153 I HN 0.163 nan 8.210 nan 0.000 0.493 154 E N 8.494 128.744 120.200 0.084 0.000 2.437 154 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 154 E C -1.361 175.284 176.600 0.075 0.000 1.030 154 E CA -1.318 55.127 56.400 0.076 0.000 0.934 154 E CB 0.294 30.033 29.700 0.065 0.000 0.943 154 E HN 0.376 nan 8.360 nan 0.000 0.444 155 P HA -0.191 nan 4.420 nan 0.000 0.216 155 P C 0.556 177.893 177.300 0.062 0.000 1.150 155 P CA 1.316 64.463 63.100 0.078 0.000 0.843 155 P CB 0.334 32.078 31.700 0.075 0.000 0.787 156 D N -1.154 119.279 120.400 0.055 0.000 2.178 156 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 156 D C 1.904 178.234 176.300 0.050 0.000 0.974 156 D CA 1.236 55.265 54.000 0.048 0.000 0.841 156 D CB -0.767 40.060 40.800 0.044 0.000 0.953 156 D HN 0.160 nan 8.370 nan 0.000 0.478 157 T N 0.790 115.379 114.554 0.058 0.000 2.812 157 T HA -0.006 4.344 4.350 -0.000 0.000 0.264 157 T C 2.227 176.953 174.700 0.044 0.000 1.042 157 T CA 0.417 62.557 62.100 0.067 0.000 1.140 157 T CB -0.050 68.873 68.868 0.091 0.000 0.870 157 T HN 0.143 nan 8.240 nan 0.000 0.445 158 I N 0.875 121.464 120.570 0.032 0.000 2.179 158 I HA -0.202 3.967 4.170 -0.000 0.000 0.242 158 I C 2.785 178.911 176.117 0.015 0.000 1.088 158 I CA 1.395 62.694 61.300 -0.002 0.000 1.357 158 I CB -0.349 37.668 38.000 0.028 0.000 1.051 158 I HN 0.136 nan 8.210 nan 0.000 0.409 159 R N 0.793 121.316 120.500 0.038 0.000 2.081 159 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 159 R C 2.508 178.827 176.300 0.033 0.000 1.131 159 R CA 1.510 57.633 56.100 0.037 0.000 0.960 159 R CB -0.562 29.761 30.300 0.038 0.000 0.856 159 R HN 0.374 nan 8.270 nan 0.000 0.436 160 A N 1.204 124.046 122.820 0.037 0.000 1.908 160 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 160 A C 2.153 179.766 177.584 0.048 0.000 1.181 160 A CA 1.354 53.417 52.037 0.043 0.000 0.627 160 A CB -0.579 18.452 19.000 0.052 0.000 0.818 160 A HN 0.210 nan 8.150 nan 0.000 0.445 161 L N -0.958 120.288 121.223 0.038 0.000 2.217 161 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 161 L C 2.947 179.834 176.870 0.028 0.000 1.107 161 L CA 0.652 55.512 54.840 0.033 0.000 0.783 161 L CB -0.416 41.623 42.059 -0.034 0.000 0.919 161 L HN 0.435 nan 8.230 nan 0.000 0.442 162 A N 0.074 122.902 122.820 0.013 0.000 2.076 162 A HA -0.211 4.108 4.320 -0.000 0.000 0.220 162 A C 2.452 180.053 177.584 0.028 0.000 1.160 162 A CA 1.841 53.886 52.037 0.014 0.000 0.653 162 A CB -0.537 18.476 19.000 0.021 0.000 0.801 162 A HN 0.523 nan 8.150 nan 0.000 0.455 163 S N -1.266 114.457 115.700 0.038 0.000 2.522 163 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 163 S C 0.838 175.449 174.600 0.018 0.000 0.986 163 S CA -0.067 58.147 58.200 0.023 0.000 0.929 163 S CB -0.533 62.677 63.200 0.017 0.000 0.769 163 S HN 0.619 nan 8.310 nan 0.000 0.529 164 H N 3.758 122.814 119.070 -0.023 0.000 2.803 164 H HA 0.216 4.772 4.556 -0.001 0.000 0.330 164 H C -1.646 173.651 175.328 -0.051 0.000 1.057 164 H CA -1.399 54.630 56.048 -0.030 0.000 1.458 164 H CB 1.541 31.286 29.762 -0.029 0.000 1.470 164 H HN 0.121 nan 8.280 nan 0.000 0.560 165 P HA -0.114 nan 4.420 nan 0.000 0.222 165 P C 0.532 177.866 177.300 0.058 0.000 1.147 165 P CA 0.965 64.057 63.100 -0.014 0.000 0.790 165 P CB 0.630 32.279 31.700 -0.086 0.000 0.780 166 N N -0.539 118.343 118.700 0.304 0.000 2.356 166 N HA 0.097 4.837 4.740 -0.000 0.000 0.178 166 N C 0.768 176.210 175.510 -0.114 0.000 1.075 166 N CA 0.161 53.236 53.050 0.042 0.000 0.889 166 N CB 0.183 38.710 38.487 0.067 0.000 0.999 166 N HN 0.255 nan 8.380 nan 0.000 0.464 167 I N 2.090 122.618 120.570 -0.070 0.000 2.322 167 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 167 I C 1.220 177.254 176.117 -0.138 0.000 1.060 167 I CA -0.284 60.934 61.300 -0.137 0.000 1.309 167 I CB 1.013 38.937 38.000 -0.127 0.000 1.415 167 I HN -0.143 nan 8.210 nan 0.000 0.492 168 V N 2.539 122.345 119.914 -0.180 0.000 3.556 168 V HA 0.658 4.778 4.120 -0.000 0.000 0.287 168 V C 0.576 176.637 176.094 -0.055 0.000 1.422 168 V CA 0.366 62.561 62.300 -0.174 0.000 1.038 168 V CB 0.206 31.784 31.823 -0.408 0.000 0.850 168 V HN 0.780 nan 8.190 nan 0.000 0.437 169 G N -0.637 108.112 108.800 -0.084 0.000 2.495 169 G HA2 0.555 4.515 3.960 -0.000 0.000 0.294 169 G HA3 0.555 4.515 3.960 -0.000 0.000 0.294 169 G C -1.982 172.783 174.900 -0.224 0.000 1.397 169 G CA -0.049 44.996 45.100 -0.091 0.000 0.790 169 G HN 0.430 nan 8.290 nan 0.000 0.486 170 V N 0.614 120.286 119.914 -0.403 0.000 2.577 170 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 170 V C -0.053 175.776 176.094 -0.441 0.000 1.042 170 V CA -0.940 61.020 62.300 -0.567 0.000 0.872 170 V CB 1.726 32.898 31.823 -1.085 0.000 0.998 170 V HN 0.807 nan 8.190 nan 0.000 0.423 171 K N 3.086 123.344 120.400 -0.237 0.000 2.316 171 K HA 0.336 4.656 4.320 -0.000 0.000 0.289 171 K C -0.781 175.780 176.600 -0.065 0.000 1.070 171 K CA -0.280 55.897 56.287 -0.183 0.000 0.928 171 K CB 0.692 32.982 32.500 -0.350 0.000 1.039 171 K HN 0.828 nan 8.250 nan 0.000 0.480 172 D N 3.115 123.434 120.400 -0.135 0.000 2.256 172 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 172 D C -0.280 176.152 176.300 0.220 0.000 1.062 172 D CA -0.447 53.566 54.000 0.022 0.000 0.832 172 D CB 1.588 42.349 40.800 -0.066 0.000 1.135 172 D HN 0.510 nan 8.370 nan 0.000 0.484 173 A N 4.012 127.004 122.820 0.287 0.000 2.545 173 A HA 0.132 4.451 4.320 -0.000 0.000 0.263 173 A C 1.536 179.256 177.584 0.227 0.000 1.202 173 A CA -0.346 51.854 52.037 0.272 0.000 0.959 173 A CB -0.052 19.093 19.000 0.242 0.000 1.124 173 A HN 0.551 nan 8.150 nan 0.000 0.543 174 K N -0.021 120.528 120.400 0.248 0.000 2.296 174 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 174 K C 0.977 177.710 176.600 0.223 0.000 1.048 174 K CA 1.053 57.463 56.287 0.204 0.000 0.966 174 K CB -0.204 32.411 32.500 0.192 0.000 0.754 174 K HN 0.950 nan 8.250 nan 0.000 0.466 175 A N 1.485 124.505 122.820 0.334 0.000 2.887 175 A HA -0.171 4.149 4.320 -0.000 0.000 0.257 175 A C -0.046 177.597 177.584 0.097 0.000 1.372 175 A CA 1.050 53.207 52.037 0.200 0.000 0.879 175 A CB -2.239 16.818 19.000 0.095 0.000 1.082 175 A HN 0.560 nan 8.150 nan 0.000 0.703 176 D N 0.044 120.569 120.400 0.207 0.000 2.563 176 D HA 0.491 5.130 4.640 -0.000 0.000 0.222 176 D C 1.109 177.459 176.300 0.083 0.000 1.145 176 D CA -0.127 53.952 54.000 0.132 0.000 1.001 176 D CB -0.236 40.664 40.800 0.167 0.000 1.049 176 D HN 0.472 nan 8.370 nan 0.000 0.515 177 L N 1.636 122.756 121.223 -0.173 0.000 2.056 177 L HA -0.139 4.200 4.340 -0.000 0.000 0.207 177 L C 2.147 178.915 176.870 -0.171 0.000 1.078 177 L CA 0.825 55.359 54.840 -0.510 0.000 0.749 177 L CB -0.392 41.282 42.059 -0.641 0.000 0.901 177 L HN 0.442 nan 8.230 nan 0.000 0.433 178 H N -0.759 118.229 119.070 -0.136 0.000 2.290 178 H HA -0.215 4.340 4.556 -0.001 0.000 0.298 178 H C 2.555 177.870 175.328 -0.022 0.000 1.087 178 H CA 2.077 58.084 56.048 -0.068 0.000 1.291 178 H CB -0.102 29.632 29.762 -0.047 0.000 1.369 178 H HN 0.200 nan 8.280 nan 0.000 0.492 179 S N -0.937 114.758 115.700 -0.008 0.000 2.356 179 S HA -0.107 4.362 4.470 -0.000 0.000 0.223 179 S C 2.498 177.081 174.600 -0.027 0.000 1.032 179 S CA 1.314 59.494 58.200 -0.034 0.000 1.005 179 S CB -1.043 62.212 63.200 0.091 0.000 0.867 179 S HN 0.705 nan 8.310 nan 0.000 0.449 180 G N 0.807 109.648 108.800 0.069 0.000 2.442 180 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.219 180 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.219 180 G C 1.680 176.396 174.900 -0.306 0.000 1.141 180 G CA 1.047 46.078 45.100 -0.116 0.000 0.763 180 G HN 0.704 nan 8.290 nan 0.000 0.554 181 A N 0.368 123.109 122.820 -0.132 0.000 1.908 181 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 181 A C 2.343 179.837 177.584 -0.151 0.000 1.181 181 A CA 2.050 54.009 52.037 -0.130 0.000 0.627 181 A CB -0.437 18.503 19.000 -0.101 0.000 0.818 181 A HN 0.467 nan 8.150 nan 0.000 0.445 182 Q N -0.743 118.947 119.800 -0.183 0.000 2.083 182 Q HA -0.015 4.324 4.340 -0.000 0.000 0.198 182 Q C 2.052 178.003 176.000 -0.082 0.000 0.969 182 Q CA 1.263 56.978 55.803 -0.145 0.000 0.838 182 Q CB -0.259 28.364 28.738 -0.191 0.000 0.900 182 Q HN 0.735 nan 8.270 nan 0.000 0.436 183 I N 0.414 120.943 120.570 -0.068 0.000 2.163 183 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 183 I C 2.386 178.505 176.117 0.005 0.000 1.085 183 I CA 1.274 62.577 61.300 0.005 0.000 1.347 183 I CB -0.219 37.841 38.000 0.101 0.000 1.044 183 I HN 0.311 nan 8.210 nan 0.000 0.408 184 M N 0.059 119.611 119.600 -0.079 0.000 2.108 184 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 184 M C 2.533 178.824 176.300 -0.015 0.000 1.066 184 M CA 2.094 57.371 55.300 -0.040 0.000 1.107 184 M CB -0.503 32.027 32.600 -0.117 0.000 1.356 184 M HN 0.346 nan 8.290 nan 0.000 0.406 185 A N 0.039 122.839 122.820 -0.034 0.000 1.930 185 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 185 A C 1.685 179.265 177.584 -0.006 0.000 1.175 185 A CA 1.881 53.906 52.037 -0.019 0.000 0.627 185 A CB -0.531 18.451 19.000 -0.029 0.000 0.815 185 A HN 0.389 nan 8.150 nan 0.000 0.443 186 D N -1.163 119.233 120.400 -0.006 0.000 2.183 186 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 186 D C 2.076 178.385 176.300 0.015 0.000 0.962 186 D CA 1.976 55.979 54.000 0.004 0.000 0.849 186 D CB -0.132 40.670 40.800 0.003 0.000 0.978 186 D HN 0.615 nan 8.370 nan 0.000 0.488 187 T N -4.220 110.349 114.554 0.025 0.000 2.971 187 T HA 0.338 4.687 4.350 -0.000 0.000 0.252 187 T C 1.712 176.436 174.700 0.038 0.000 1.022 187 T CA 0.764 62.884 62.100 0.034 0.000 0.980 187 T CB 0.820 69.716 68.868 0.046 0.000 1.044 187 T HN 0.131 nan 8.240 nan 0.000 0.501 188 G N 1.860 110.685 108.800 0.041 0.000 2.168 188 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.263 188 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.263 188 G C 0.073 175.014 174.900 0.068 0.000 0.977 188 G CA 0.351 45.479 45.100 0.048 0.000 0.659 188 G HN 0.674 nan 8.290 nan 0.000 0.533 189 L N 0.707 121.981 121.223 0.084 0.000 2.525 189 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 189 L C 1.285 178.247 176.870 0.153 0.000 1.218 189 L CA 0.358 55.260 54.840 0.103 0.000 0.878 189 L CB 0.494 42.630 42.059 0.129 0.000 1.127 189 L HN 0.410 nan 8.230 nan 0.000 0.492 190 A N 4.104 126.984 122.820 0.099 0.000 2.316 190 A HA 0.527 4.846 4.320 -0.000 0.000 0.284 190 A C -1.082 176.533 177.584 0.052 0.000 1.115 190 A CA -0.200 51.869 52.037 0.053 0.000 0.812 190 A CB 0.339 19.340 19.000 0.002 0.000 1.064 190 A HN 0.515 nan 8.150 nan 0.000 0.489 191 Y N -0.156 119.971 120.300 -0.289 0.000 2.429 191 Y HA 0.539 5.089 4.550 -0.000 0.000 0.342 191 Y C -0.887 174.690 175.900 -0.538 0.000 1.004 191 Y CA -0.480 57.393 58.100 -0.378 0.000 1.075 191 Y CB 1.804 39.947 38.460 -0.527 0.000 1.214 191 Y HN 0.604 nan 8.280 nan 0.000 0.455 192 Y N 0.455 120.602 120.300 -0.255 0.000 2.364 192 Y HA 0.303 4.852 4.550 -0.000 0.000 0.340 192 Y C 0.323 176.048 175.900 -0.292 0.000 0.975 192 Y CA -0.917 57.070 58.100 -0.189 0.000 1.089 192 Y CB 2.068 40.435 38.460 -0.155 0.000 1.192 192 Y HN 0.491 nan 8.280 nan 0.000 0.454 193 S N 1.926 117.627 115.700 0.002 0.000 2.555 193 S HA 0.121 4.591 4.470 -0.000 0.000 0.293 193 S C 1.031 175.670 174.600 0.064 0.000 1.248 193 S CA 0.328 58.531 58.200 0.004 0.000 1.096 193 S CB -0.192 63.169 63.200 0.268 0.000 0.881 193 S HN 0.995 nan 8.310 nan 0.000 0.498 194 G N 3.135 111.959 108.800 0.039 0.000 3.434 194 G HA2 0.209 4.169 3.960 -0.000 0.000 0.258 194 G HA3 0.209 4.169 3.960 -0.000 0.000 0.258 194 G C -0.281 174.701 174.900 0.137 0.000 1.128 194 G CA -0.236 44.903 45.100 0.065 0.000 0.792 194 G HN 0.706 nan 8.290 nan 0.000 0.539 195 D N -0.506 119.978 120.400 0.140 0.000 2.763 195 D HA 0.133 4.773 4.640 -0.000 0.000 0.235 195 D C 0.178 176.510 176.300 0.053 0.000 1.334 195 D CA -0.580 53.491 54.000 0.118 0.000 0.950 195 D CB 1.346 42.244 40.800 0.164 0.000 1.433 195 D HN -0.147 nan 8.370 nan 0.000 0.580 196 D N 2.521 122.916 120.400 -0.009 0.000 2.182 196 D HA -0.143 4.496 4.640 -0.000 0.000 0.201 196 D C 1.753 177.997 176.300 -0.093 0.000 0.986 196 D CA 1.230 55.169 54.000 -0.103 0.000 0.847 196 D CB 0.231 40.983 40.800 -0.080 0.000 0.942 196 D HN 0.583 nan 8.370 nan 0.000 0.467 197 A N 0.650 123.454 122.820 -0.026 0.000 1.978 197 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 197 A C 2.132 179.700 177.584 -0.027 0.000 1.170 197 A CA 0.965 52.989 52.037 -0.021 0.000 0.636 197 A CB -0.472 18.530 19.000 0.004 0.000 0.810 197 A HN 0.254 nan 8.150 nan 0.000 0.448 198 L N -0.288 120.943 121.223 0.013 0.000 2.700 198 L HA 0.081 4.421 4.340 -0.000 0.000 0.234 198 L C 1.348 178.263 176.870 0.075 0.000 1.156 198 L CA -0.379 54.477 54.840 0.027 0.000 0.946 198 L CB -0.320 41.778 42.059 0.065 0.000 1.216 198 L HN 0.242 nan 8.230 nan 0.000 0.493 199 N N 1.005 119.654 118.700 -0.084 0.000 2.037 199 N HA -0.234 4.505 4.740 -0.000 0.000 0.196 199 N C 1.743 177.258 175.510 0.008 0.000 1.034 199 N CA 1.496 54.372 53.050 -0.290 0.000 0.861 199 N CB -0.211 37.620 38.487 -1.093 0.000 1.039 199 N HN 0.221 nan 8.380 nan 0.000 0.427 200 L N 1.608 122.804 121.223 -0.045 0.000 2.005 200 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 200 L C -0.986 175.850 176.870 -0.056 0.000 1.072 200 L CA 1.748 56.576 54.840 -0.020 0.000 0.744 200 L CB -1.626 40.443 42.059 0.018 0.000 0.895 200 L HN 0.065 nan 8.230 nan 0.000 0.433 201 P HA -0.202 nan 4.420 nan 0.000 0.216 201 P C 1.279 178.498 177.300 -0.135 0.000 1.153 201 P CA 1.845 64.870 63.100 -0.125 0.000 0.858 201 P CB -0.279 31.292 31.700 -0.214 0.000 0.789 202 W N -0.560 120.719 121.300 -0.036 0.000 2.358 202 W HA -0.111 4.549 4.660 -0.001 0.000 0.303 202 W C 2.281 178.746 176.519 -0.090 0.000 1.208 202 W CA 0.395 57.730 57.345 -0.017 0.000 1.274 202 W CB -0.760 28.736 29.460 0.060 0.000 1.138 202 W HN -0.142 nan 8.180 nan 0.000 0.515 203 L N -0.217 121.036 121.223 0.050 0.000 2.079 203 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 203 L C 2.639 179.278 176.870 -0.385 0.000 1.081 203 L CA 1.273 55.896 54.840 -0.362 0.000 0.752 203 L CB -1.314 40.165 42.059 -0.966 0.000 0.896 203 L HN 0.014 nan 8.230 nan 0.000 0.433 204 A N -0.351 122.326 122.820 -0.237 0.000 1.908 204 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 204 A C 2.158 179.818 177.584 0.127 0.000 1.181 204 A CA 1.617 53.738 52.037 0.140 0.000 0.627 204 A CB -0.336 18.741 19.000 0.127 0.000 0.818 204 A HN 0.324 nan 8.150 nan 0.000 0.445 205 M N -1.593 118.048 119.600 0.068 0.000 2.618 205 M HA 0.139 4.619 4.480 -0.000 0.000 0.240 205 M C 1.416 177.783 176.300 0.111 0.000 1.123 205 M CA 0.986 56.332 55.300 0.076 0.000 1.060 205 M CB -0.716 31.902 32.600 0.030 0.000 1.535 205 M HN 0.830 nan 8.290 nan 0.000 0.507 206 G N 0.173 109.041 108.800 0.114 0.000 2.154 206 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.186 206 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.186 206 G C 0.315 175.237 174.900 0.037 0.000 1.000 206 G CA -0.027 45.117 45.100 0.073 0.000 0.664 206 G HN 0.746 nan 8.290 nan 0.000 0.513 207 A N 0.055 122.923 122.820 0.080 0.000 2.555 207 A HA 0.557 4.877 4.320 -0.000 0.000 0.233 207 A C 1.641 179.130 177.584 -0.157 0.000 1.060 207 A CA 1.651 53.673 52.037 -0.026 0.000 0.759 207 A CB 0.216 19.250 19.000 0.057 0.000 0.995 207 A HN 0.774 nan 8.150 nan 0.000 0.506 208 T N 0.993 115.338 114.554 -0.348 0.000 2.904 208 T HA 0.353 4.702 4.350 -0.000 0.000 0.267 208 T C 1.106 175.559 174.700 -0.411 0.000 1.059 208 T CA 1.552 63.398 62.100 -0.422 0.000 1.137 208 T CB -0.172 68.280 68.868 -0.694 0.000 0.879 208 T HN 1.479 nan 8.240 nan 0.000 0.467 209 G N -0.277 108.260 108.800 -0.439 0.000 2.441 209 G HA2 0.482 4.442 3.960 -0.000 0.000 0.225 209 G HA3 0.482 4.442 3.960 -0.000 0.000 0.225 209 G C -1.907 173.038 174.900 0.074 0.000 1.200 209 G CA -1.017 43.878 45.100 -0.342 0.000 0.947 209 G HN 0.255 nan 8.290 nan 0.000 0.484 210 F N 0.161 120.221 119.950 0.185 0.000 2.520 210 F HA 0.660 5.187 4.527 -0.001 0.000 0.322 210 F C -0.026 175.821 175.800 0.079 0.000 1.103 210 F CA -0.976 57.098 58.000 0.124 0.000 0.926 210 F CB 2.600 41.631 39.000 0.052 0.000 1.154 210 F HN 0.073 nan 8.300 nan 0.000 0.453 211 I N 2.507 123.193 120.570 0.194 0.000 2.371 211 I HA 0.216 4.385 4.170 -0.000 0.000 0.282 211 I C -0.268 175.848 176.117 -0.001 0.000 1.031 211 I CA -0.149 61.139 61.300 -0.020 0.000 1.180 211 I CB 1.337 39.209 38.000 -0.213 0.000 1.336 211 I HN 0.487 nan 8.210 nan 0.000 0.467 212 S N 4.156 119.864 115.700 0.013 0.000 2.578 212 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 212 S C 0.635 175.230 174.600 -0.010 0.000 1.091 212 S CA -0.584 57.626 58.200 0.016 0.000 1.032 212 S CB 2.046 65.281 63.200 0.058 0.000 1.064 212 S HN 0.321 nan 8.310 nan 0.000 0.508 213 V N 4.680 124.616 119.914 0.036 0.000 2.575 213 V HA 0.035 4.155 4.120 -0.000 0.000 0.242 213 V C 2.043 178.238 176.094 0.167 0.000 1.045 213 V CA 1.363 63.738 62.300 0.125 0.000 1.065 213 V CB -0.549 31.347 31.823 0.122 0.000 0.717 213 V HN 0.917 nan 8.190 nan 0.000 0.467 214 I N -0.196 120.423 120.570 0.081 0.000 3.001 214 I HA 0.035 4.205 4.170 -0.000 0.000 0.268 214 I C 2.225 178.383 176.117 0.069 0.000 1.267 214 I CA 1.296 62.643 61.300 0.079 0.000 1.472 214 I CB -0.570 37.451 38.000 0.035 0.000 1.089 214 I HN 0.131 nan 8.210 nan 0.000 0.468 215 A N 1.399 124.234 122.820 0.025 0.000 2.024 215 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 215 A C 1.892 179.459 177.584 -0.029 0.000 1.164 215 A CA 1.960 53.991 52.037 -0.010 0.000 0.643 215 A CB -1.305 17.669 19.000 -0.043 0.000 0.806 215 A HN 0.654 nan 8.150 nan 0.000 0.451 216 H N -0.552 118.539 119.070 0.035 0.000 2.390 216 H HA -0.105 4.451 4.556 -0.001 0.000 0.298 216 H C 1.648 177.022 175.328 0.077 0.000 1.106 216 H CA 2.107 58.186 56.048 0.051 0.000 1.297 216 H CB -0.085 29.696 29.762 0.031 0.000 1.375 216 H HN 0.470 nan 8.280 nan 0.000 0.509 217 L N -2.077 119.251 121.223 0.175 0.000 2.537 217 L HA 0.340 4.680 4.340 -0.000 0.000 0.224 217 L C 1.282 178.209 176.870 0.094 0.000 1.065 217 L CA 0.476 55.395 54.840 0.131 0.000 0.860 217 L CB 0.596 42.714 42.059 0.098 0.000 1.086 217 L HN 0.132 nan 8.230 nan 0.000 0.482 218 A N -0.448 122.415 122.820 0.071 0.000 2.585 218 A HA 0.637 4.957 4.320 -0.000 0.000 0.281 218 A C 1.517 179.126 177.584 0.041 0.000 0.945 218 A CA 0.404 52.471 52.037 0.051 0.000 1.031 218 A CB 0.027 19.055 19.000 0.048 0.000 1.221 218 A HN 0.121 nan 8.150 nan 0.000 0.496 219 A N 0.144 122.975 122.820 0.020 0.000 1.917 219 A HA 0.049 4.368 4.320 -0.000 0.000 0.219 219 A C 2.250 179.841 177.584 0.012 0.000 1.182 219 A CA 2.368 54.408 52.037 0.005 0.000 0.633 219 A CB -1.014 17.955 19.000 -0.051 0.000 0.819 219 A HN 1.053 nan 8.150 nan 0.000 0.448 220 G N -1.129 107.669 108.800 -0.003 0.000 2.446 220 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 220 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 220 G C 1.623 176.541 174.900 0.030 0.000 1.168 220 G CA 1.053 46.155 45.100 0.003 0.000 0.771 220 G HN 0.643 nan 8.290 nan 0.000 0.551 221 Q N -0.336 119.489 119.800 0.042 0.000 2.084 221 Q HA 0.064 4.403 4.340 -0.000 0.000 0.202 221 Q C 2.699 178.754 176.000 0.093 0.000 0.978 221 Q CA 0.758 56.596 55.803 0.058 0.000 0.844 221 Q CB -0.229 28.541 28.738 0.053 0.000 0.898 221 Q HN 0.444 nan 8.270 nan 0.000 0.426 222 L N 0.214 121.506 121.223 0.115 0.000 2.017 222 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 222 L C 2.585 179.563 176.870 0.180 0.000 1.073 222 L CA 1.124 56.096 54.840 0.219 0.000 0.745 222 L CB -0.447 41.772 42.059 0.266 0.000 0.894 222 L HN 0.177 nan 8.230 nan 0.000 0.432 223 R N 1.042 121.594 120.500 0.086 0.000 2.094 223 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 223 R C 2.014 178.338 176.300 0.040 0.000 1.137 223 R CA 1.919 58.038 56.100 0.032 0.000 0.943 223 R CB -0.605 29.698 30.300 0.006 0.000 0.850 223 R HN 0.364 nan 8.270 nan 0.000 0.433 224 E N 0.123 120.354 120.200 0.052 0.000 2.130 224 E HA -0.230 4.119 4.350 -0.000 0.000 0.196 224 E C 2.029 178.680 176.600 0.086 0.000 0.998 224 E CA 1.518 57.952 56.400 0.056 0.000 0.806 224 E CB -0.300 29.431 29.700 0.051 0.000 0.738 224 E HN 0.386 nan 8.360 nan 0.000 0.459 225 L N 0.658 121.958 121.223 0.127 0.000 2.027 225 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 225 L C 2.267 179.248 176.870 0.185 0.000 1.074 225 L CA 0.999 55.946 54.840 0.178 0.000 0.745 225 L CB -0.093 42.109 42.059 0.239 0.000 0.898 225 L HN 0.177 nan 8.230 nan 0.000 0.433 226 L N -0.567 120.720 121.223 0.106 0.000 2.012 226 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 226 L C 2.631 179.539 176.870 0.063 0.000 1.073 226 L CA 1.692 56.526 54.840 -0.010 0.000 0.748 226 L CB -0.558 41.384 42.059 -0.195 0.000 0.891 226 L HN 0.234 nan 8.230 nan 0.000 0.431 227 S N -0.407 115.321 115.700 0.046 0.000 2.383 227 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 227 S C 2.147 176.782 174.600 0.059 0.000 1.026 227 S CA 1.091 59.314 58.200 0.038 0.000 0.981 227 S CB -0.305 62.908 63.200 0.021 0.000 0.818 227 S HN 0.503 nan 8.310 nan 0.000 0.472 228 A N 0.683 123.554 122.820 0.085 0.000 1.930 228 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 228 A C 1.874 179.505 177.584 0.078 0.000 1.175 228 A CA 1.033 53.114 52.037 0.073 0.000 0.627 228 A CB -0.734 18.316 19.000 0.084 0.000 0.815 228 A HN 0.483 nan 8.150 nan 0.000 0.443 229 F N 0.994 120.959 119.950 0.025 0.000 2.113 229 F HA 0.026 4.552 4.527 -0.000 0.000 0.297 229 F C 2.365 178.169 175.800 0.008 0.000 1.103 229 F CA 1.537 59.554 58.000 0.028 0.000 1.248 229 F CB -0.564 38.467 39.000 0.051 0.000 0.999 229 F HN 0.227 nan 8.300 nan 0.000 0.475 230 G N -0.951 107.950 108.800 0.169 0.000 2.442 230 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.219 230 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.219 230 G C 1.605 176.492 174.900 -0.021 0.000 1.141 230 G CA 1.057 46.207 45.100 0.082 0.000 0.763 230 G HN 0.487 nan 8.290 nan 0.000 0.554 231 S N -0.577 115.103 115.700 -0.033 0.000 2.593 231 S HA 0.380 4.849 4.470 -0.000 0.000 0.217 231 S C 1.816 176.359 174.600 -0.095 0.000 0.966 231 S CA 0.894 59.063 58.200 -0.051 0.000 0.914 231 S CB -0.055 63.128 63.200 -0.028 0.000 0.776 231 S HN 1.563 nan 8.310 nan 0.000 0.523 232 G N 1.363 110.057 108.800 -0.176 0.000 2.179 232 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.260 232 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.260 232 G C -0.060 174.728 174.900 -0.186 0.000 0.977 232 G CA 0.133 45.087 45.100 -0.244 0.000 0.641 232 G HN 0.611 nan 8.290 nan 0.000 0.533 233 D N 1.428 121.757 120.400 -0.118 0.000 2.600 233 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 233 D C 2.026 178.297 176.300 -0.048 0.000 1.119 233 D CA -0.614 53.348 54.000 -0.064 0.000 1.051 233 D CB -0.423 40.362 40.800 -0.024 0.000 1.106 233 D HN 0.200 nan 8.370 nan 0.000 0.491 234 I N 1.450 121.970 120.570 -0.084 0.000 2.286 234 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 234 I C 2.323 178.467 176.117 0.045 0.000 1.115 234 I CA 0.584 61.875 61.300 -0.016 0.000 1.392 234 I CB -1.560 36.413 38.000 -0.044 0.000 1.065 234 I HN 0.285 nan 8.210 nan 0.000 0.418 235 A N 0.766 123.597 122.820 0.018 0.000 1.908 235 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 235 A C 2.464 180.071 177.584 0.038 0.000 1.181 235 A CA 2.461 54.514 52.037 0.026 0.000 0.627 235 A CB -1.085 17.922 19.000 0.012 0.000 0.818 235 A HN 0.418 nan 8.150 nan 0.000 0.445 236 T N -0.004 114.572 114.554 0.037 0.000 2.857 236 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 236 T C 2.210 176.955 174.700 0.075 0.000 1.048 236 T CA 1.277 63.405 62.100 0.047 0.000 1.139 236 T CB -0.360 68.531 68.868 0.037 0.000 0.874 236 T HN 0.586 nan 8.240 nan 0.000 0.455 237 A N 1.539 124.423 122.820 0.108 0.000 1.933 237 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 237 A C 2.303 179.968 177.584 0.136 0.000 1.175 237 A CA 1.671 53.807 52.037 0.166 0.000 0.628 237 A CB -0.495 18.686 19.000 0.302 0.000 0.814 237 A HN 0.347 nan 8.150 nan 0.000 0.444 238 R N -0.397 120.171 120.500 0.113 0.000 2.075 238 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 238 R C 2.267 178.602 176.300 0.058 0.000 1.126 238 R CA 1.776 57.925 56.100 0.082 0.000 0.963 238 R CB -0.215 30.127 30.300 0.069 0.000 0.858 238 R HN 0.576 nan 8.270 nan 0.000 0.435 239 K N 0.339 120.771 120.400 0.054 0.000 2.032 239 K HA -0.142 4.177 4.320 -0.000 0.000 0.209 239 K C 1.840 178.466 176.600 0.044 0.000 1.048 239 K CA 1.760 58.072 56.287 0.042 0.000 0.927 239 K CB -0.099 32.422 32.500 0.036 0.000 0.712 239 K HN 0.144 nan 8.250 nan 0.000 0.441 240 I N 0.927 121.532 120.570 0.057 0.000 2.252 240 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 240 I C 2.223 178.370 176.117 0.050 0.000 1.102 240 I CA 1.259 62.594 61.300 0.058 0.000 1.385 240 I CB -0.434 37.612 38.000 0.076 0.000 1.064 240 I HN 0.311 nan 8.210 nan 0.000 0.414 241 N N 1.201 119.934 118.700 0.055 0.000 2.149 241 N HA -0.191 4.548 4.740 -0.000 0.000 0.188 241 N C 1.776 177.297 175.510 0.017 0.000 1.019 241 N CA 1.338 54.406 53.050 0.030 0.000 0.857 241 N CB 0.032 38.538 38.487 0.033 0.000 0.997 241 N HN 0.120 nan 8.380 nan 0.000 0.426 242 I N 0.767 121.352 120.570 0.024 0.000 2.252 242 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 242 I C 2.257 178.384 176.117 0.017 0.000 1.102 242 I CA 1.055 62.366 61.300 0.018 0.000 1.385 242 I CB -1.728 36.284 38.000 0.020 0.000 1.064 242 I HN 0.204 nan 8.210 nan 0.000 0.414 243 A N 0.719 123.552 122.820 0.023 0.000 1.940 243 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 243 A C 2.194 179.790 177.584 0.020 0.000 1.176 243 A CA 2.190 54.241 52.037 0.022 0.000 0.631 243 A CB -0.827 18.189 19.000 0.027 0.000 0.814 243 A HN 0.380 nan 8.150 nan 0.000 0.446 244 V N -3.873 116.052 119.914 0.018 0.000 3.650 244 V HA 0.452 4.572 4.120 -0.000 0.000 0.271 244 V C 2.143 178.240 176.094 0.006 0.000 1.281 244 V CA 0.745 63.054 62.300 0.015 0.000 1.120 244 V CB -0.863 30.969 31.823 0.015 0.000 0.856 244 V HN 0.469 nan 8.190 nan 0.000 0.443 245 A N 1.556 124.378 122.820 0.004 0.000 1.927 245 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 245 A C 0.622 178.209 177.584 0.004 0.000 1.185 245 A CA 2.458 54.495 52.037 0.000 0.000 0.639 245 A CB -1.933 17.068 19.000 0.001 0.000 0.820 245 A HN 0.618 nan 8.150 nan 0.000 0.451 246 P HA -0.147 nan 4.420 nan 0.000 0.218 246 P C 1.350 178.656 177.300 0.010 0.000 1.148 246 P CA 0.912 64.017 63.100 0.009 0.000 0.822 246 P CB -0.169 31.537 31.700 0.011 0.000 0.784 247 L N -1.369 119.861 121.223 0.012 0.000 2.056 247 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 247 L C 2.767 179.644 176.870 0.013 0.000 1.078 247 L CA 1.348 56.197 54.840 0.016 0.000 0.749 247 L CB -1.401 40.672 42.059 0.022 0.000 0.901 247 L HN 0.136 nan 8.230 nan 0.000 0.433 248 C N 0.922 120.226 119.300 0.006 0.000 2.429 248 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 248 C C 2.739 177.733 174.990 0.007 0.000 1.262 248 C CA 1.088 60.108 59.018 0.003 0.000 1.733 248 C CB -1.005 26.730 27.740 -0.008 0.000 2.010 248 C HN 0.566 nan 8.230 nan 0.000 0.483 249 N N 1.560 120.264 118.700 0.006 0.000 2.104 249 N HA -0.089 4.651 4.740 -0.000 0.000 0.190 249 N C 1.947 177.461 175.510 0.007 0.000 1.024 249 N CA 1.866 54.920 53.050 0.006 0.000 0.853 249 N CB -0.771 37.719 38.487 0.005 0.000 1.008 249 N HN 0.680 nan 8.380 nan 0.000 0.424 250 A N 1.132 123.957 122.820 0.008 0.000 1.933 250 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 250 A C 2.251 179.840 177.584 0.008 0.000 1.175 250 A CA 1.192 53.233 52.037 0.008 0.000 0.628 250 A CB -0.524 18.481 19.000 0.009 0.000 0.814 250 A HN 0.257 nan 8.150 nan 0.000 0.444 251 M N -0.240 119.366 119.600 0.011 0.000 2.159 251 M HA -0.143 4.336 4.480 -0.000 0.000 0.263 251 M C 2.126 178.434 176.300 0.013 0.000 1.063 251 M CA 1.831 57.139 55.300 0.014 0.000 1.110 251 M CB -0.136 32.476 32.600 0.021 0.000 1.374 251 M HN 0.423 nan 8.290 nan 0.000 0.411 252 S N 0.374 116.081 115.700 0.012 0.000 2.382 252 S HA -0.120 4.349 4.470 -0.000 0.000 0.228 252 S C 1.704 176.309 174.600 0.008 0.000 1.027 252 S CA 1.162 59.368 58.200 0.011 0.000 0.991 252 S CB -0.343 62.863 63.200 0.010 0.000 0.823 252 S HN 0.547 nan 8.310 nan 0.000 0.469 253 R N 0.365 120.869 120.500 0.007 0.000 2.115 253 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 253 R C 1.750 178.052 176.300 0.003 0.000 1.100 253 R CA 0.925 57.028 56.100 0.005 0.000 0.980 253 R CB -0.210 30.093 30.300 0.004 0.000 0.875 253 R HN 0.374 nan 8.270 nan 0.000 0.445 254 L N -1.217 120.007 121.223 0.003 0.000 2.609 254 L HA 0.293 4.632 4.340 -0.000 0.000 0.230 254 L C 0.738 177.607 176.870 -0.001 0.000 1.064 254 L CA 0.150 54.989 54.840 -0.001 0.000 0.873 254 L CB 0.315 42.372 42.059 -0.003 0.000 1.139 254 L HN 0.305 nan 8.230 nan 0.000 0.490 255 G N -0.161 108.641 108.800 0.003 0.000 2.733 255 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 255 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 255 G C 0.646 175.548 174.900 0.003 0.000 1.373 255 G CA -0.373 44.730 45.100 0.005 0.000 0.838 255 G HN 0.253 nan 8.290 nan 0.000 0.588 256 G N -0.797 108.009 108.800 0.012 0.000 2.418 256 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 256 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 256 G C 1.932 176.817 174.900 -0.026 0.000 1.158 256 G CA 2.277 47.384 45.100 0.012 0.000 0.771 256 G HN 1.354 nan 8.290 nan 0.000 0.545 257 V N 0.870 120.769 119.914 -0.025 0.000 2.237 257 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 257 V C 3.162 179.221 176.094 -0.059 0.000 1.046 257 V CA 2.426 64.698 62.300 -0.048 0.000 1.007 257 V CB -1.014 30.799 31.823 -0.016 0.000 0.638 257 V HN 0.377 nan 8.190 nan 0.000 0.445 258 T N 0.419 114.953 114.554 -0.032 0.000 2.720 258 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 258 T C 1.880 176.556 174.700 -0.040 0.000 1.037 258 T CA 2.068 64.151 62.100 -0.028 0.000 1.144 258 T CB -0.340 68.519 68.868 -0.014 0.000 0.864 258 T HN 0.388 nan 8.240 nan 0.000 0.444 259 L N 0.564 121.764 121.223 -0.038 0.000 2.027 259 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 259 L C 2.499 179.328 176.870 -0.068 0.000 1.074 259 L CA 1.486 56.305 54.840 -0.035 0.000 0.745 259 L CB -0.383 41.668 42.059 -0.013 0.000 0.898 259 L HN 0.098 nan 8.230 nan 0.000 0.433 260 S N -0.256 115.364 115.700 -0.133 0.000 2.368 260 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 260 S C 1.893 176.345 174.600 -0.245 0.000 1.029 260 S CA 1.341 59.371 58.200 -0.284 0.000 0.988 260 S CB -0.196 62.612 63.200 -0.654 0.000 0.838 260 S HN 0.415 nan 8.310 nan 0.000 0.462 261 K N 1.386 121.674 120.400 -0.188 0.000 2.057 261 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 261 K C 2.415 178.969 176.600 -0.076 0.000 1.050 261 K CA 1.154 57.364 56.287 -0.128 0.000 0.935 261 K CB -0.313 32.130 32.500 -0.094 0.000 0.715 261 K HN 0.321 nan 8.250 nan 0.000 0.439 262 A N 1.292 124.078 122.820 -0.057 0.000 1.930 262 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 262 A C 2.410 179.976 177.584 -0.030 0.000 1.175 262 A CA 1.832 53.849 52.037 -0.034 0.000 0.627 262 A CB -1.019 17.967 19.000 -0.024 0.000 0.815 262 A HN 0.415 nan 8.150 nan 0.000 0.443 263 G N -0.276 108.504 108.800 -0.033 0.000 2.402 263 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.216 263 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.216 263 G C 1.567 176.461 174.900 -0.011 0.000 1.162 263 G CA 0.954 46.046 45.100 -0.013 0.000 0.777 263 G HN 0.410 nan 8.290 nan 0.000 0.539 264 L N -0.275 120.931 121.223 -0.028 0.000 2.046 264 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 264 L C 2.935 179.781 176.870 -0.041 0.000 1.077 264 L CA 1.239 56.062 54.840 -0.029 0.000 0.747 264 L CB -0.342 41.692 42.059 -0.043 0.000 0.896 264 L HN 0.184 nan 8.230 nan 0.000 0.432 265 R N 0.476 120.952 120.500 -0.040 0.000 2.096 265 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 265 R C 2.339 178.623 176.300 -0.025 0.000 1.139 265 R CA 1.619 57.699 56.100 -0.033 0.000 0.952 265 R CB -0.347 29.937 30.300 -0.027 0.000 0.854 265 R HN 0.277 nan 8.270 nan 0.000 0.436 266 L N 0.459 121.672 121.223 -0.018 0.000 2.127 266 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 266 L C 2.220 179.084 176.870 -0.010 0.000 1.089 266 L CA 1.417 56.251 54.840 -0.010 0.000 0.757 266 L CB -0.238 41.819 42.059 -0.004 0.000 0.899 266 L HN 0.366 nan 8.230 nan 0.000 0.434 267 Q N -0.639 119.153 119.800 -0.014 0.000 2.444 267 Q HA 0.056 4.395 4.340 -0.000 0.000 0.206 267 Q C 1.327 177.303 176.000 -0.040 0.000 0.948 267 Q CA 0.551 56.345 55.803 -0.016 0.000 0.946 267 Q CB 0.443 29.178 28.738 -0.005 0.000 1.027 267 Q HN 0.611 nan 8.270 nan 0.000 0.513 268 G N 1.249 110.024 108.800 -0.042 0.000 2.157 268 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 268 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 268 G C 0.075 174.933 174.900 -0.071 0.000 0.982 268 G CA -0.275 44.797 45.100 -0.047 0.000 0.650 268 G HN 0.316 nan 8.290 nan 0.000 0.527 269 I N 1.871 122.388 120.570 -0.089 0.000 2.460 269 I HA 0.259 4.429 4.170 -0.000 0.000 0.277 269 I C -0.260 175.815 176.117 -0.069 0.000 1.057 269 I CA -0.770 60.468 61.300 -0.103 0.000 1.179 269 I CB 1.166 39.059 38.000 -0.178 0.000 1.329 269 I HN 0.020 nan 8.210 nan 0.000 0.478 270 D N 5.540 125.910 120.400 -0.050 0.000 2.371 270 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 270 D C 0.619 176.895 176.300 -0.040 0.000 1.193 270 D CA 0.168 54.145 54.000 -0.037 0.000 0.881 270 D CB 1.710 42.496 40.800 -0.023 0.000 1.143 270 D HN 0.367 nan 8.370 nan 0.000 0.473 271 V N 1.488 121.374 119.914 -0.047 0.000 3.070 271 V HA 0.497 4.617 4.120 -0.000 0.000 0.345 271 V C 0.966 177.028 176.094 -0.053 0.000 1.403 271 V CA 0.294 62.555 62.300 -0.065 0.000 1.155 271 V CB -0.134 31.631 31.823 -0.096 0.000 1.140 271 V HN 0.751 nan 8.190 nan 0.000 0.505 272 G N 1.291 110.086 108.800 -0.009 0.000 2.601 272 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 272 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 272 G C -0.702 174.224 174.900 0.044 0.000 1.294 272 G CA 0.535 45.658 45.100 0.038 0.000 0.912 272 G HN 0.603 nan 8.290 nan 0.000 0.574 273 D N 1.112 121.577 120.400 0.108 0.000 2.374 273 D HA 0.658 5.298 4.640 -0.000 0.000 0.239 273 D C -2.181 174.238 176.300 0.198 0.000 0.991 273 D CA -1.000 53.059 54.000 0.099 0.000 0.960 273 D CB 1.381 42.220 40.800 0.066 0.000 1.284 273 D HN 0.241 nan 8.370 nan 0.000 0.512 274 P HA 0.192 nan 4.420 nan 0.000 0.270 274 P C -0.383 177.000 177.300 0.138 0.000 1.223 274 P CA -0.152 63.057 63.100 0.181 0.000 0.785 274 P CB 0.701 32.447 31.700 0.078 0.000 0.923 275 R N 1.159 121.731 120.500 0.120 0.000 2.404 275 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 275 R C 0.009 176.295 176.300 -0.024 0.000 1.025 275 R CA -0.931 55.138 56.100 -0.051 0.000 0.991 275 R CB 0.293 30.479 30.300 -0.191 0.000 1.053 275 R HN 0.459 nan 8.270 nan 0.000 0.479 276 L N 4.579 125.775 121.223 -0.044 0.000 2.543 276 L HA -0.015 4.325 4.340 -0.000 0.000 0.285 276 L C -0.932 175.914 176.870 -0.040 0.000 1.236 276 L CA -0.710 54.108 54.840 -0.036 0.000 0.871 276 L CB 0.350 42.385 42.059 -0.040 0.000 1.121 276 L HN 0.530 nan 8.230 nan 0.000 0.501 277 P HA -0.008 nan 4.420 nan 0.000 0.249 277 P C -0.136 177.151 177.300 -0.021 0.000 1.229 277 P CA 0.192 63.274 63.100 -0.030 0.000 0.788 277 P CB 0.340 32.017 31.700 -0.037 0.000 1.072 278 Q N 0.927 120.719 119.800 -0.014 0.000 2.417 278 Q HA 0.309 4.649 4.340 -0.000 0.000 0.241 278 Q C 0.427 176.429 176.000 0.003 0.000 1.008 278 Q CA -0.070 55.732 55.803 -0.002 0.000 0.901 278 Q CB 1.250 29.996 28.738 0.013 0.000 1.259 278 Q HN 0.044 nan 8.270 nan 0.000 0.489 279 V N -2.904 117.013 119.914 0.004 0.000 3.007 279 V HA 0.891 5.010 4.120 -0.000 0.000 0.311 279 V C -0.508 175.589 176.094 0.005 0.000 1.120 279 V CA -1.347 60.955 62.300 0.003 0.000 0.980 279 V CB 1.611 33.432 31.823 -0.003 0.000 1.033 279 V HN 0.845 nan 8.190 nan 0.000 0.429 280 A N 2.117 124.941 122.820 0.007 0.000 2.351 280 A HA 0.832 5.152 4.320 -0.000 0.000 0.257 280 A C 0.797 178.380 177.584 -0.001 0.000 1.087 280 A CA 0.128 52.168 52.037 0.004 0.000 0.798 280 A CB 0.369 19.373 19.000 0.008 0.000 1.033 280 A HN 2.350 nan 8.150 nan 0.000 0.488 281 A N 1.617 124.434 122.820 -0.005 0.000 2.498 281 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 281 A C 1.046 178.628 177.584 -0.003 0.000 1.068 281 A CA 0.480 52.514 52.037 -0.005 0.000 0.766 281 A CB -0.586 18.409 19.000 -0.008 0.000 1.003 281 A HN 1.597 nan 8.150 nan 0.000 0.497 282 T N 0.787 115.339 114.554 -0.003 0.000 2.860 282 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 282 T C -1.794 172.905 174.700 -0.002 0.000 1.045 282 T CA -0.982 61.117 62.100 -0.002 0.000 1.071 282 T CB 0.379 69.246 68.868 -0.002 0.000 0.985 282 T HN 0.370 nan 8.240 nan 0.000 0.537 283 P HA -0.167 nan 4.420 nan 0.000 0.217 283 P C 1.475 178.774 177.300 -0.001 0.000 1.151 283 P CA 1.511 64.610 63.100 -0.002 0.000 0.849 283 P CB 0.042 31.741 31.700 -0.001 0.000 0.787 284 E N -0.127 120.073 120.200 -0.001 0.000 2.072 284 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 284 E C 1.983 178.583 176.600 -0.000 0.000 0.985 284 E CA 1.183 57.582 56.400 -0.000 0.000 0.801 284 E CB -0.499 29.201 29.700 -0.000 0.000 0.750 284 E HN 0.258 nan 8.360 nan 0.000 0.452 285 Q N 0.147 119.946 119.800 -0.001 0.000 2.119 285 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 285 Q C 2.358 178.357 176.000 -0.002 0.000 0.972 285 Q CA 1.386 57.188 55.803 -0.001 0.000 0.847 285 Q CB -0.033 28.704 28.738 -0.002 0.000 0.903 285 Q HN 0.437 nan 8.270 nan 0.000 0.433 286 I N 1.076 121.644 120.570 -0.002 0.000 2.226 286 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 286 I C 1.589 177.706 176.117 -0.001 0.000 1.100 286 I CA 1.027 62.325 61.300 -0.003 0.000 1.374 286 I CB -0.255 37.743 38.000 -0.004 0.000 1.057 286 I HN 0.149 nan 8.210 nan 0.000 0.413 287 D N 1.152 121.552 120.400 -0.000 0.000 2.104 287 D HA -0.177 4.462 4.640 -0.000 0.000 0.194 287 D C 2.246 178.547 176.300 0.002 0.000 0.994 287 D CA 1.710 55.711 54.000 0.001 0.000 0.830 287 D CB -0.220 40.581 40.800 0.001 0.000 0.959 287 D HN 0.364 nan 8.370 nan 0.000 0.452 288 A N 0.508 123.329 122.820 0.002 0.000 1.930 288 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 288 A C 2.152 179.738 177.584 0.004 0.000 1.175 288 A CA 0.923 52.962 52.037 0.003 0.000 0.627 288 A CB -0.570 18.431 19.000 0.002 0.000 0.815 288 A HN 0.250 nan 8.150 nan 0.000 0.443 289 L N -0.353 120.872 121.223 0.003 0.000 2.072 289 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 289 L C 2.609 179.482 176.870 0.006 0.000 1.079 289 L CA 2.031 56.874 54.840 0.004 0.000 0.752 289 L CB -0.810 41.249 42.059 0.001 0.000 0.906 289 L HN 0.311 nan 8.230 nan 0.000 0.436 290 A N -0.008 122.815 122.820 0.005 0.000 1.892 290 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 290 A C 2.496 180.085 177.584 0.008 0.000 1.188 290 A CA 2.267 54.307 52.037 0.006 0.000 0.631 290 A CB -1.373 17.629 19.000 0.004 0.000 0.822 290 A HN 0.615 nan 8.150 nan 0.000 0.447 291 A N -0.184 122.639 122.820 0.006 0.000 1.883 291 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 291 A C 1.828 179.417 177.584 0.009 0.000 1.186 291 A CA 2.050 54.091 52.037 0.007 0.000 0.624 291 A CB -0.705 18.299 19.000 0.006 0.000 0.822 291 A HN 0.492 nan 8.150 nan 0.000 0.444 292 D N -0.573 119.832 120.400 0.009 0.000 2.117 292 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 292 D C 2.055 178.364 176.300 0.014 0.000 0.987 292 D CA 1.336 55.343 54.000 0.010 0.000 0.829 292 D CB -0.328 40.478 40.800 0.010 0.000 0.961 292 D HN 0.493 nan 8.370 nan 0.000 0.460 293 M N 0.059 119.667 119.600 0.014 0.000 2.117 293 M HA -0.120 4.359 4.480 -0.000 0.000 0.262 293 M C 2.293 178.605 176.300 0.019 0.000 1.065 293 M CA 1.271 56.582 55.300 0.019 0.000 1.114 293 M CB -0.100 32.511 32.600 0.019 0.000 1.361 293 M HN -0.079 nan 8.290 nan 0.000 0.408 294 R N 0.058 120.567 120.500 0.015 0.000 2.081 294 R HA -0.090 4.249 4.340 -0.000 0.000 0.235 294 R C 2.328 178.637 176.300 0.015 0.000 1.131 294 R CA 1.491 57.599 56.100 0.015 0.000 0.960 294 R CB -0.549 29.758 30.300 0.012 0.000 0.856 294 R HN 0.373 nan 8.270 nan 0.000 0.436 295 A N 1.172 124.000 122.820 0.014 0.000 1.940 295 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 295 A C 2.168 179.761 177.584 0.016 0.000 1.176 295 A CA 1.732 53.777 52.037 0.013 0.000 0.631 295 A CB -0.426 18.581 19.000 0.012 0.000 0.814 295 A HN 0.396 nan 8.150 nan 0.000 0.446 296 A N -1.793 121.038 122.820 0.018 0.000 2.238 296 A HA 0.414 4.733 4.320 -0.000 0.000 0.208 296 A C 1.133 178.731 177.584 0.024 0.000 1.177 296 A CA 0.950 52.999 52.037 0.021 0.000 0.804 296 A CB -0.611 18.403 19.000 0.023 0.000 0.823 296 A HN 0.923 nan 8.150 nan 0.000 0.482 297 S N -2.109 113.605 115.700 0.022 0.000 3.635 297 S HA -0.171 4.299 4.470 -0.000 0.000 0.328 297 S C 0.646 175.263 174.600 0.028 0.000 1.135 297 S CA 0.943 59.157 58.200 0.023 0.000 0.942 297 S CB -2.119 61.095 63.200 0.023 0.000 0.930 297 S HN 1.697 nan 8.310 nan 0.000 0.512 298 V N -2.560 117.373 119.914 0.031 0.000 3.159 298 V HA 0.794 4.913 4.120 -0.000 0.000 0.333 298 V C -0.238 175.878 176.094 0.037 0.000 1.424 298 V CA -0.212 62.111 62.300 0.039 0.000 1.125 298 V CB 0.982 32.833 31.823 0.047 0.000 1.075 298 V HN 0.353 nan 8.190 nan 0.000 0.482 299 L N 0.324 121.563 121.223 0.028 0.000 2.513 299 L HA 0.599 4.939 4.340 -0.000 0.000 0.261 299 L C -0.158 176.723 176.870 0.018 0.000 0.945 299 L CA -0.452 54.401 54.840 0.022 0.000 0.848 299 L CB 2.276 44.346 42.059 0.018 0.000 1.334 299 L HN 0.218 nan 8.230 nan 0.000 0.407 300 R N 0.000 120.509 120.500 0.016 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.108 56.100 0.013 0.000 0.921 300 R CB 0.000 30.307 30.300 0.012 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535