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 1w8x_1_A DATA FIRST_RESID 11 DATA SEQUENCE QQAALRNQQA MAANLQARQI VLQQSYPVIQ QVETQTFDPA NRSVFDVTPA DATA SEQUENCE NVGIVKGFLV KVTAAITNNH ATEAVALTDF GPANLVQRVI YYDPDNQRHT DATA SEQUENCE ETSGWHLHFV NTAKQGAPFL SSMVTDSPIK YGDVMNVIDA PATIAAGATG DATA SEQUENCE ELTMYYWVPL AYSETDLTGA VLANVPQSKQ RLKLEFANNN TAFAAVGANP DATA SEQUENCE LEAIYQGAGA ADCEFEEISY TVYQSYLDQL PVGQNGYILP LIDLSTLYNL DATA SEQUENCE ENSAQAGLTP NVDFVVQYAN LYRYLSTIAV FDNGGSFNAG TDINYLSQRT DATA SEQUENCE ANFSDTRKLD PKTWAAQTRR RIATDFPKGV YYCDNRDKPI YTLQYGNVGF DATA SEQUENCE VVNPKTVNQN ARLLMGYEYF TSRTELVNAG 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.001 176.000 0.002 0.000 1.003 11 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 11 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 12 Q N 0.901 120.702 119.800 0.003 0.000 2.311 12 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 12 Q C 2.044 178.046 176.000 0.003 0.000 0.954 12 Q CA 0.994 56.798 55.803 0.002 0.000 0.885 12 Q CB 0.077 28.816 28.738 0.002 0.000 0.963 12 Q HN 0.353 nan 8.270 nan 0.000 0.471 13 A N 1.814 124.636 122.820 0.004 0.000 1.884 13 A HA -0.280 4.040 4.320 0.000 0.000 0.219 13 A C 2.355 179.941 177.584 0.004 0.000 1.197 13 A CA 2.070 54.110 52.037 0.005 0.000 0.637 13 A CB -1.017 17.988 19.000 0.008 0.000 0.827 13 A HN 0.423 nan 8.150 nan 0.000 0.450 14 A N -1.141 121.682 122.820 0.004 0.000 1.933 14 A HA 0.041 4.361 4.320 0.000 0.000 0.218 14 A C 2.017 179.601 177.584 -0.001 0.000 1.175 14 A CA 1.732 53.770 52.037 0.002 0.000 0.628 14 A CB -0.516 18.485 19.000 0.002 0.000 0.814 14 A HN 0.424 nan 8.150 nan 0.000 0.444 15 L N -0.445 120.777 121.223 -0.000 0.000 2.056 15 L HA -0.084 4.256 4.340 0.000 0.000 0.207 15 L C 2.574 179.442 176.870 -0.002 0.000 1.078 15 L CA 1.726 56.565 54.840 -0.002 0.000 0.749 15 L CB -0.735 41.323 42.059 -0.001 0.000 0.901 15 L HN 0.294 nan 8.230 nan 0.000 0.433 16 R N -0.348 120.152 120.500 -0.001 0.000 2.091 16 R HA -0.156 4.184 4.340 0.000 0.000 0.238 16 R C 2.083 178.381 176.300 -0.004 0.000 1.136 16 R CA 1.443 57.542 56.100 -0.001 0.000 0.959 16 R CB -0.544 29.756 30.300 0.001 0.000 0.856 16 R HN 0.409 nan 8.270 nan 0.000 0.437 17 N N 0.916 119.613 118.700 -0.004 0.000 2.084 17 N HA -0.155 4.585 4.740 0.000 0.000 0.190 17 N C 1.788 177.290 175.510 -0.013 0.000 1.030 17 N CA 1.320 54.365 53.050 -0.009 0.000 0.849 17 N CB -0.298 38.185 38.487 -0.007 0.000 1.012 17 N HN 0.322 nan 8.380 nan 0.000 0.423 18 Q N 0.592 120.386 119.800 -0.010 0.000 2.061 18 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 18 Q C 2.031 178.024 176.000 -0.012 0.000 0.984 18 Q CA 1.284 57.080 55.803 -0.012 0.000 0.846 18 Q CB -0.217 28.516 28.738 -0.009 0.000 0.902 18 Q HN 0.534 nan 8.270 nan 0.000 0.421 19 Q N 0.189 119.984 119.800 -0.009 0.000 2.084 19 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 19 Q C 2.186 178.180 176.000 -0.010 0.000 0.978 19 Q CA 1.299 57.098 55.803 -0.008 0.000 0.844 19 Q CB -0.252 28.483 28.738 -0.005 0.000 0.898 19 Q HN 0.386 nan 8.270 nan 0.000 0.426 20 A N 0.843 123.656 122.820 -0.011 0.000 1.902 20 A HA -0.186 4.134 4.320 0.000 0.000 0.217 20 A C 2.073 179.646 177.584 -0.020 0.000 1.181 20 A CA 1.413 53.442 52.037 -0.013 0.000 0.623 20 A CB -0.484 18.508 19.000 -0.013 0.000 0.818 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 M N -0.647 118.938 119.600 -0.024 0.000 2.132 21 M HA -0.129 4.351 4.480 0.000 0.000 0.263 21 M C 2.513 178.797 176.300 -0.027 0.000 1.065 21 M CA 1.392 56.673 55.300 -0.032 0.000 1.122 21 M CB -0.371 32.209 32.600 -0.035 0.000 1.365 21 M HN 0.473 nan 8.290 nan 0.000 0.411 22 A N 0.206 123.014 122.820 -0.020 0.000 1.972 22 A HA -0.025 4.295 4.320 0.000 0.000 0.219 22 A C 2.241 179.816 177.584 -0.014 0.000 1.169 22 A CA 1.834 53.862 52.037 -0.016 0.000 0.635 22 A CB -0.757 18.236 19.000 -0.012 0.000 0.810 22 A HN 0.514 nan 8.150 nan 0.000 0.446 23 A N -0.467 122.346 122.820 -0.012 0.000 2.169 23 A HA 0.009 4.329 4.320 0.000 0.000 0.212 23 A C 1.711 179.289 177.584 -0.011 0.000 1.153 23 A CA 1.104 53.136 52.037 -0.009 0.000 0.756 23 A CB -0.375 18.622 19.000 -0.005 0.000 0.813 23 A HN 0.513 nan 8.150 nan 0.000 0.471 24 N N 0.066 118.755 118.700 -0.019 0.000 2.135 24 N HA -0.094 4.646 4.740 0.000 0.000 0.186 24 N C 1.519 177.015 175.510 -0.022 0.000 1.027 24 N CA 1.164 54.200 53.050 -0.023 0.000 0.849 24 N CB -0.525 37.939 38.487 -0.038 0.000 1.002 24 N HN 0.386 nan 8.380 nan 0.000 0.425 25 L N 1.659 122.866 121.223 -0.026 0.000 2.079 25 L HA -0.140 4.200 4.340 0.000 0.000 0.210 25 L C 2.239 179.099 176.870 -0.017 0.000 1.081 25 L CA 1.710 56.535 54.840 -0.025 0.000 0.752 25 L CB -0.836 41.209 42.059 -0.025 0.000 0.896 25 L HN 0.264 nan 8.230 nan 0.000 0.433 26 Q N -0.933 118.859 119.800 -0.012 0.000 2.079 26 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 26 Q C 2.119 178.116 176.000 -0.005 0.000 0.974 26 Q CA 1.706 57.505 55.803 -0.007 0.000 0.840 26 Q CB -0.180 28.556 28.738 -0.004 0.000 0.898 26 Q HN 0.625 nan 8.270 nan 0.000 0.430 27 A N 1.351 124.169 122.820 -0.004 0.000 1.933 27 A HA -0.209 4.111 4.320 0.000 0.000 0.218 27 A C 2.134 179.714 177.584 -0.006 0.000 1.175 27 A CA 1.463 53.500 52.037 -0.000 0.000 0.628 27 A CB -0.680 18.322 19.000 0.003 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 R N -0.275 120.217 120.500 -0.013 0.000 2.073 28 R HA -0.187 4.153 4.340 0.000 0.000 0.234 28 R C 2.287 178.577 176.300 -0.016 0.000 1.134 28 R CA 1.879 57.968 56.100 -0.018 0.000 0.952 28 R CB -0.358 29.927 30.300 -0.024 0.000 0.850 28 R HN 0.696 nan 8.270 nan 0.000 0.433 29 Q N 0.104 119.895 119.800 -0.014 0.000 2.124 29 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 29 Q C 2.276 178.270 176.000 -0.010 0.000 0.977 29 Q CA 1.535 57.330 55.803 -0.013 0.000 0.850 29 Q CB -0.096 28.636 28.738 -0.011 0.000 0.901 29 Q HN 0.475 nan 8.270 nan 0.000 0.429 30 I N 0.173 120.740 120.570 -0.005 0.000 2.252 30 I HA -0.232 3.938 4.170 0.000 0.000 0.245 30 I C 2.309 178.424 176.117 -0.003 0.000 1.102 30 I CA 0.747 62.047 61.300 0.001 0.000 1.385 30 I CB -0.269 37.736 38.000 0.008 0.000 1.064 30 I HN 0.008 nan 8.210 nan 0.000 0.414 31 V N 1.204 121.113 119.914 -0.009 0.000 2.295 31 V HA -0.276 3.844 4.120 0.000 0.000 0.246 31 V C 2.406 178.487 176.094 -0.022 0.000 1.049 31 V CA 1.761 64.050 62.300 -0.019 0.000 1.024 31 V CB -0.438 31.370 31.823 -0.026 0.000 0.648 31 V HN 0.360 nan 8.190 nan 0.000 0.447 32 L N -0.383 120.825 121.223 -0.025 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.620 179.469 176.870 -0.035 0.000 1.083 32 L CA 1.989 56.807 54.840 -0.036 0.000 0.752 32 L CB -0.559 41.478 42.059 -0.036 0.000 0.899 32 L HN 0.444 nan 8.230 nan 0.000 0.433 33 Q N -0.550 119.238 119.800 -0.020 0.000 2.049 33 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 33 Q C 2.224 178.228 176.000 0.005 0.000 0.971 33 Q CA 1.169 56.966 55.803 -0.010 0.000 0.833 33 Q CB 0.156 28.892 28.738 -0.004 0.000 0.896 33 Q HN 0.440 nan 8.270 nan 0.000 0.434 34 Q N 0.486 120.292 119.800 0.010 0.000 2.212 34 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 34 Q C 1.287 177.312 176.000 0.042 0.000 0.950 34 Q CA 0.824 56.643 55.803 0.027 0.000 0.863 34 Q CB 0.215 28.969 28.738 0.026 0.000 0.944 34 Q HN 0.369 nan 8.270 nan 0.000 0.465 35 S N -0.649 115.065 115.700 0.024 0.000 2.634 35 S HA 0.311 4.781 4.470 0.000 0.000 0.261 35 S C -0.576 174.069 174.600 0.074 0.000 1.271 35 S CA -0.658 57.567 58.200 0.042 0.000 0.985 35 S CB 0.780 63.982 63.200 0.004 0.000 0.968 35 S HN 0.207 nan 8.310 nan 0.000 0.568 36 Y N 0.840 121.120 120.300 -0.034 0.000 2.391 36 Y HA 0.525 5.075 4.550 0.000 0.000 0.341 36 Y C -2.829 173.015 175.900 -0.093 0.000 0.965 36 Y CA -2.283 55.786 58.100 -0.051 0.000 1.067 36 Y CB 1.907 40.343 38.460 -0.041 0.000 1.199 36 Y HN 0.517 nan 8.280 nan 0.000 0.450 37 P HA 0.234 nan 4.420 nan 0.000 0.276 37 P C -1.401 175.743 177.300 -0.260 0.000 1.230 37 P CA 0.032 62.915 63.100 -0.362 0.000 0.776 37 P CB 1.054 32.514 31.700 -0.399 0.000 0.888 38 V N 4.735 124.435 119.914 -0.357 0.000 2.760 38 V HA 0.466 4.586 4.120 0.000 0.000 0.309 38 V C -0.276 175.629 176.094 -0.316 0.000 1.077 38 V CA -0.633 61.449 62.300 -0.363 0.000 0.910 38 V CB 2.345 33.755 31.823 -0.690 0.000 1.008 38 V HN 0.472 nan 8.190 nan 0.000 0.424 39 I N 3.700 124.223 120.570 -0.079 0.000 2.418 39 I HA 0.627 4.797 4.170 0.000 0.000 0.287 39 I C -0.744 175.491 176.117 0.196 0.000 1.008 39 I CA -0.094 61.251 61.300 0.075 0.000 1.104 39 I CB 1.519 39.555 38.000 0.061 0.000 1.264 39 I HN 0.843 nan 8.210 nan 0.000 0.438 40 Q N 6.677 126.681 119.800 0.340 0.000 2.331 40 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 40 Q C -1.443 174.782 176.000 0.376 0.000 1.062 40 Q CA -0.756 55.269 55.803 0.369 0.000 0.806 40 Q CB 2.245 31.200 28.738 0.361 0.000 1.312 40 Q HN 0.728 nan 8.270 nan 0.000 0.431 41 Q N 2.045 121.999 119.800 0.256 0.000 2.311 41 Q HA 0.166 4.506 4.340 0.000 0.000 0.272 41 Q C 0.203 176.215 176.000 0.019 0.000 1.012 41 Q CA 0.175 55.923 55.803 -0.092 0.000 0.891 41 Q CB 0.977 29.584 28.738 -0.217 0.000 1.201 41 Q HN 0.644 nan 8.270 nan 0.000 0.391 42 V N 0.089 120.009 119.914 0.011 0.000 3.572 42 V HA 0.430 4.550 4.120 0.000 0.000 0.260 42 V C 0.073 176.181 176.094 0.023 0.000 1.324 42 V CA 0.422 62.758 62.300 0.060 0.000 1.068 42 V CB 0.401 32.301 31.823 0.128 0.000 0.837 42 V HN 0.834 nan 8.190 nan 0.000 0.450 43 E N -0.619 119.573 120.200 -0.014 0.000 2.400 43 E HA 0.521 4.871 4.350 0.000 0.000 0.285 43 E C -1.581 174.963 176.600 -0.094 0.000 1.005 43 E CA -0.294 56.095 56.400 -0.018 0.000 0.816 43 E CB 2.194 31.936 29.700 0.071 0.000 1.220 43 E HN 0.269 nan 8.360 nan 0.000 0.426 44 T N 2.562 116.998 114.554 -0.197 0.000 2.909 44 T HA 0.558 4.908 4.350 0.000 0.000 0.299 44 T C -1.394 173.005 174.700 -0.503 0.000 1.073 44 T CA -0.641 61.249 62.100 -0.349 0.000 0.999 44 T CB 1.779 70.514 68.868 -0.223 0.000 1.098 44 T HN 0.475 nan 8.240 nan 0.000 0.477 45 Q N 0.796 120.112 119.800 -0.805 0.000 2.438 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 45 Q C -1.823 173.881 176.000 -0.493 0.000 0.994 45 Q CA -0.582 54.825 55.803 -0.660 0.000 0.887 45 Q CB 1.929 30.168 28.738 -0.831 0.000 1.432 45 Q HN 0.656 nan 8.270 nan 0.000 0.392 46 T N 3.632 118.056 114.554 -0.217 0.000 2.841 46 T HA 0.815 5.165 4.350 0.000 0.000 0.283 46 T C -1.158 173.561 174.700 0.031 0.000 1.000 46 T CA -0.400 61.612 62.100 -0.147 0.000 0.977 46 T CB 0.468 69.253 68.868 -0.138 0.000 0.979 46 T HN 0.476 nan 8.240 nan 0.000 0.446 47 F N -0.494 119.361 119.950 -0.158 0.000 2.779 47 F HA 0.739 5.266 4.527 0.000 0.000 0.316 47 F C -1.731 174.052 175.800 -0.028 0.000 1.164 47 F CA -1.262 56.710 58.000 -0.046 0.000 0.924 47 F CB 1.242 40.281 39.000 0.065 0.000 1.348 47 F HN 0.330 nan 8.300 nan 0.000 0.467 48 D N 1.381 121.863 120.400 0.136 0.000 2.381 48 D HA 0.426 5.066 4.640 0.000 0.000 0.235 48 D C -2.170 174.267 176.300 0.229 0.000 1.068 48 D CA -2.406 51.626 54.000 0.053 0.000 0.832 48 D CB 2.289 43.142 40.800 0.088 0.000 1.101 48 D HN 0.205 nan 8.370 nan 0.000 0.515 49 P HA -0.117 nan 4.420 nan 0.000 0.220 49 P C 0.902 178.328 177.300 0.211 0.000 1.144 49 P CA 0.996 64.235 63.100 0.231 0.000 0.800 49 P CB 0.313 32.022 31.700 0.014 0.000 0.772 50 A N -0.739 122.191 122.820 0.183 0.000 2.015 50 A HA -0.172 4.148 4.320 0.000 0.000 0.219 50 A C 2.056 179.714 177.584 0.122 0.000 1.163 50 A CA 1.576 53.702 52.037 0.150 0.000 0.646 50 A CB -0.821 18.256 19.000 0.129 0.000 0.806 50 A HN 0.162 nan 8.150 nan 0.000 0.448 51 N N -1.413 117.370 118.700 0.137 0.000 2.387 51 N HA 0.103 4.843 4.740 0.000 0.000 0.176 51 N C 0.746 176.296 175.510 0.067 0.000 1.022 51 N CA 0.574 53.684 53.050 0.100 0.000 0.883 51 N CB 0.207 38.760 38.487 0.110 0.000 1.019 51 N HN 0.558 nan 8.380 nan 0.000 0.435 52 R N -0.742 119.823 120.500 0.107 0.000 2.664 52 R HA 0.262 4.602 4.340 0.000 0.000 0.266 52 R C -0.927 175.372 176.300 -0.001 0.000 1.046 52 R CA -0.070 56.000 56.100 -0.049 0.000 0.885 52 R CB 0.728 30.888 30.300 -0.234 0.000 1.254 52 R HN 0.059 nan 8.270 nan 0.000 0.465 53 S N 0.106 115.725 115.700 -0.133 0.000 2.800 53 S HA 0.215 4.685 4.470 0.000 0.000 0.266 53 S C -0.678 173.937 174.600 0.024 0.000 1.029 53 S CA -0.319 57.933 58.200 0.085 0.000 1.302 53 S CB 0.858 64.185 63.200 0.211 0.000 1.212 53 S HN 0.146 nan 8.310 nan 0.000 0.683 54 V N 2.881 122.577 119.914 -0.362 0.000 2.448 54 V HA 0.678 4.798 4.120 0.000 0.000 0.295 54 V C -1.346 174.361 176.094 -0.644 0.000 1.025 54 V CA -0.423 61.698 62.300 -0.297 0.000 0.859 54 V CB 1.003 32.692 31.823 -0.223 0.000 0.988 54 V HN 0.425 nan 8.190 nan 0.000 0.431 55 F N 2.141 122.018 119.950 -0.121 0.000 2.576 55 F HA 0.508 5.035 4.527 0.000 0.000 0.313 55 F C -0.074 175.645 175.800 -0.135 0.000 1.078 55 F CA -0.850 57.080 58.000 -0.117 0.000 0.921 55 F CB 1.963 40.908 39.000 -0.091 0.000 1.232 55 F HN 0.382 nan 8.300 nan 0.000 0.459 56 D N 2.595 123.031 120.400 0.059 0.000 2.441 56 D HA 0.361 5.001 4.640 0.000 0.000 0.231 56 D C -1.176 175.130 176.300 0.010 0.000 1.073 56 D CA -0.085 53.906 54.000 -0.016 0.000 0.850 56 D CB 1.645 42.411 40.800 -0.056 0.000 1.062 56 D HN 0.220 nan 8.370 nan 0.000 0.524 57 V N 3.365 123.258 119.914 -0.034 0.000 2.546 57 V HA 0.276 4.396 4.120 0.000 0.000 0.284 57 V C 0.687 176.743 176.094 -0.063 0.000 1.050 57 V CA -0.226 62.058 62.300 -0.027 0.000 0.981 57 V CB 1.681 33.458 31.823 -0.077 0.000 0.990 57 V HN 0.530 nan 8.190 nan 0.000 0.474 58 T N 7.274 121.814 114.554 -0.023 0.000 2.801 58 T HA 0.385 4.735 4.350 0.000 0.000 0.306 58 T C -2.333 172.372 174.700 0.009 0.000 1.020 58 T CA -0.869 61.218 62.100 -0.022 0.000 0.948 58 T CB 1.203 70.066 68.868 -0.009 0.000 0.962 58 T HN 0.474 nan 8.240 nan 0.000 0.465 59 P HA 0.387 nan 4.420 nan 0.000 0.273 59 P C -0.712 176.647 177.300 0.098 0.000 1.250 59 P CA -0.562 62.623 63.100 0.142 0.000 0.793 59 P CB 0.473 32.360 31.700 0.311 0.000 1.011 60 A N 1.175 124.045 122.820 0.084 0.000 2.327 60 A HA 0.229 4.549 4.320 0.000 0.000 0.283 60 A C 0.011 177.571 177.584 -0.040 0.000 1.127 60 A CA -0.474 51.560 52.037 -0.004 0.000 0.810 60 A CB -0.377 18.588 19.000 -0.059 0.000 1.066 60 A HN 0.573 nan 8.150 nan 0.000 0.492 61 N N 0.914 119.591 118.700 -0.037 0.000 2.868 61 N HA 0.362 5.102 4.740 0.000 0.000 0.252 61 N C -1.166 174.296 175.510 -0.079 0.000 1.130 61 N CA -0.030 53.001 53.050 -0.032 0.000 1.026 61 N CB 0.940 39.427 38.487 0.001 0.000 1.335 61 N HN 0.391 nan 8.380 nan 0.000 0.516 62 V N 1.560 121.368 119.914 -0.175 0.000 2.733 62 V HA 0.676 4.796 4.120 0.000 0.000 0.306 62 V C 0.637 176.627 176.094 -0.175 0.000 1.084 62 V CA 0.174 62.348 62.300 -0.210 0.000 0.905 62 V CB 0.943 32.539 31.823 -0.378 0.000 1.010 62 V HN 0.759 nan 8.190 nan 0.000 0.424 63 G N 6.258 115.038 108.800 -0.032 0.000 2.594 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.297 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.297 63 G C -0.095 174.812 174.900 0.012 0.000 1.273 63 G CA 0.545 45.656 45.100 0.017 0.000 0.974 63 G HN 1.248 nan 8.290 nan 0.000 0.552 64 I N 0.765 121.363 120.570 0.047 0.000 2.312 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.390 176.547 176.117 0.067 0.000 1.008 64 I CA -0.721 60.599 61.300 0.032 0.000 1.226 64 I CB 1.569 39.574 38.000 0.007 0.000 1.371 64 I HN 0.320 nan 8.210 nan 0.000 0.468 65 V N 7.708 127.632 119.914 0.018 0.000 2.461 65 V HA 0.182 4.302 4.120 0.000 0.000 0.275 65 V C 0.925 176.958 176.094 -0.101 0.000 1.047 65 V CA -0.281 61.993 62.300 -0.044 0.000 0.955 65 V CB 1.113 32.864 31.823 -0.120 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.933 123.274 120.400 -0.097 0.000 2.276 66 K HA 0.458 4.778 4.320 0.000 0.000 0.198 66 K C 0.809 177.318 176.600 -0.152 0.000 1.052 66 K CA 0.724 56.993 56.287 -0.029 0.000 0.984 66 K CB 0.760 33.327 32.500 0.112 0.000 0.836 66 K HN 0.899 nan 8.250 nan 0.000 0.490 67 G N 0.217 108.710 108.800 -0.512 0.000 2.320 67 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 67 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 67 G C -1.974 172.059 174.900 -1.444 0.000 1.306 67 G CA -0.995 43.439 45.100 -1.110 0.000 0.836 67 G HN -0.001 nan 8.290 nan 0.000 0.517 68 F N -0.454 118.894 119.950 -1.002 0.000 2.547 68 F HA 0.641 5.168 4.527 0.000 0.000 0.316 68 F C -0.225 175.438 175.800 -0.229 0.000 1.121 68 F CA -0.805 56.952 58.000 -0.404 0.000 0.911 68 F CB 2.396 41.260 39.000 -0.228 0.000 1.179 68 F HN 0.413 nan 8.300 nan 0.000 0.443 69 L N 4.625 126.104 121.223 0.425 0.000 2.265 69 L HA 0.697 5.037 4.340 0.000 0.000 0.289 69 L C -1.032 176.177 176.870 0.564 0.000 1.033 69 L CA -0.477 54.752 54.840 0.648 0.000 0.814 69 L CB 1.070 43.561 42.059 0.721 0.000 1.203 69 L HN 0.400 nan 8.230 nan 0.000 0.423 70 V N 5.647 125.858 119.914 0.494 0.000 2.347 70 V HA 0.400 4.520 4.120 0.000 0.000 0.280 70 V C 0.042 176.331 176.094 0.325 0.000 1.021 70 V CA -0.789 61.741 62.300 0.384 0.000 0.847 70 V CB 1.185 33.166 31.823 0.263 0.000 0.990 70 V HN 0.713 nan 8.190 nan 0.000 0.444 71 K N 4.281 124.789 120.400 0.179 0.000 2.211 71 K HA 0.704 5.024 4.320 0.000 0.000 0.275 71 K C -1.389 175.209 176.600 -0.003 0.000 1.024 71 K CA -0.388 55.748 56.287 -0.251 0.000 0.887 71 K CB 1.596 33.958 32.500 -0.230 0.000 1.084 71 K HN 0.504 nan 8.250 nan 0.000 0.463 72 V N 3.529 123.426 119.914 -0.028 0.000 2.531 72 V HA 0.360 4.480 4.120 0.000 0.000 0.301 72 V C -0.378 175.747 176.094 0.052 0.000 1.034 72 V CA -0.833 61.551 62.300 0.141 0.000 0.865 72 V CB 1.669 33.703 31.823 0.351 0.000 0.995 72 V HN 1.000 nan 8.190 nan 0.000 0.424 73 T N 1.326 115.899 114.554 0.033 0.000 2.908 73 T HA 0.957 5.307 4.350 0.000 0.000 0.290 73 T C -0.489 174.228 174.700 0.028 0.000 1.034 73 T CA -0.539 61.580 62.100 0.030 0.000 1.010 73 T CB 2.271 71.144 68.868 0.008 0.000 1.068 73 T HN 1.354 nan 8.240 nan 0.000 0.481 74 A N 0.834 123.705 122.820 0.085 0.000 2.594 74 A HA 0.909 5.229 4.320 0.000 0.000 0.295 74 A C -0.957 176.718 177.584 0.152 0.000 1.071 74 A CA -0.807 51.312 52.037 0.135 0.000 0.685 74 A CB 1.270 20.455 19.000 0.309 0.000 1.285 74 A HN 1.659 nan 8.150 nan 0.000 0.405 75 A N 1.353 124.266 122.820 0.155 0.000 2.318 75 A HA 0.766 5.086 4.320 0.000 0.000 0.317 75 A C -0.835 176.815 177.584 0.111 0.000 1.159 75 A CA -0.288 51.809 52.037 0.099 0.000 0.799 75 A CB 0.373 19.401 19.000 0.048 0.000 1.194 75 A HN 0.747 nan 8.150 nan 0.000 0.479 76 I N 2.095 122.676 120.570 0.018 0.000 2.406 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.261 175.760 176.117 -0.161 0.000 0.999 76 I CA -0.229 61.007 61.300 -0.107 0.000 1.124 76 I CB 2.411 40.326 38.000 -0.142 0.000 1.289 76 I HN 0.560 nan 8.210 nan 0.000 0.441 77 T N 4.459 118.901 114.554 -0.186 0.000 2.771 77 T HA 0.214 4.564 4.350 0.000 0.000 0.281 77 T C -0.053 174.492 174.700 -0.260 0.000 0.982 77 T CA -0.536 61.457 62.100 -0.178 0.000 0.978 77 T CB 0.799 69.601 68.868 -0.110 0.000 0.930 77 T HN 0.383 nan 8.240 nan 0.000 0.447 78 N N 2.954 121.515 118.700 -0.233 0.000 2.521 78 N HA 0.073 4.813 4.740 0.000 0.000 0.236 78 N C 0.653 176.084 175.510 -0.132 0.000 1.067 78 N CA -0.245 52.668 53.050 -0.228 0.000 0.939 78 N CB 0.192 38.556 38.487 -0.204 0.000 1.201 78 N HN 0.666 nan 8.380 nan 0.000 0.511 79 N N 2.276 120.901 118.700 -0.125 0.000 2.383 79 N HA -0.109 4.631 4.740 0.000 0.000 0.192 79 N C -0.191 175.287 175.510 -0.054 0.000 1.141 79 N CA -0.204 52.796 53.050 -0.083 0.000 0.851 79 N CB 0.105 38.539 38.487 -0.088 0.000 0.976 79 N HN 0.566 nan 8.380 nan 0.000 0.465 80 H N -0.307 118.696 119.070 -0.112 0.000 2.852 80 H HA 0.167 4.723 4.556 0.000 0.000 0.362 80 H C 1.243 176.532 175.328 -0.065 0.000 1.122 80 H CA 0.742 56.740 56.048 -0.084 0.000 1.419 80 H CB 1.343 31.054 29.762 -0.085 0.000 1.401 80 H HN 0.178 nan 8.280 nan 0.000 0.609 81 A N 2.403 125.017 122.820 -0.343 0.000 1.898 81 A HA -0.112 4.208 4.320 0.000 0.000 0.216 81 A C 1.883 179.496 177.584 0.048 0.000 1.181 81 A CA 2.082 54.038 52.037 -0.135 0.000 0.620 81 A CB -0.468 18.410 19.000 -0.204 0.000 0.819 81 A HN 0.870 nan 8.150 nan 0.000 0.442 82 T N -4.815 109.903 114.554 0.273 0.000 3.046 82 T HA 0.206 4.556 4.350 0.000 0.000 0.270 82 T C -0.076 174.701 174.700 0.130 0.000 0.920 82 T CA -0.296 61.911 62.100 0.178 0.000 0.874 82 T CB 0.205 69.140 68.868 0.111 0.000 1.214 82 T HN 0.177 nan 8.240 nan 0.000 0.536 83 E N 1.602 121.865 120.200 0.106 0.000 2.204 83 E HA 0.755 5.105 4.350 0.000 0.000 0.276 83 E C -0.251 176.236 176.600 -0.187 0.000 0.974 83 E CA -0.450 55.819 56.400 -0.218 0.000 0.815 83 E CB 2.016 31.364 29.700 -0.587 0.000 1.119 83 E HN 0.515 nan 8.360 nan 0.000 0.393 84 A N 1.917 124.663 122.820 -0.123 0.000 2.247 84 A HA 0.727 5.047 4.320 0.000 0.000 0.313 84 A C -0.111 177.419 177.584 -0.091 0.000 1.109 84 A CA -0.542 51.438 52.037 -0.094 0.000 0.890 84 A CB 0.783 19.752 19.000 -0.052 0.000 1.239 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.076 115.803 119.914 -0.059 0.000 3.078 85 V HA 0.950 5.070 4.120 0.000 0.000 0.311 85 V C -0.243 175.934 176.094 0.138 0.000 1.138 85 V CA -0.330 61.984 62.300 0.025 0.000 1.007 85 V CB 1.126 32.966 31.823 0.028 0.000 1.045 85 V HN 1.911 nan 8.190 nan 0.000 0.432 86 A N 2.438 125.397 122.820 0.231 0.000 2.454 86 A HA 0.852 5.172 4.320 0.000 0.000 0.302 86 A C -0.561 177.154 177.584 0.219 0.000 1.079 86 A CA -0.994 51.197 52.037 0.257 0.000 0.731 86 A CB 1.465 20.530 19.000 0.108 0.000 1.299 86 A HN 1.105 nan 8.150 nan 0.000 0.413 87 L N 1.884 123.125 121.223 0.030 0.000 2.543 87 L HA 0.124 4.464 4.340 0.000 0.000 0.285 87 L C 1.489 178.259 176.870 -0.166 0.000 1.236 87 L CA 0.159 54.809 54.840 -0.317 0.000 0.871 87 L CB 0.373 42.280 42.059 -0.254 0.000 1.121 87 L HN 0.997 nan 8.230 nan 0.000 0.501 88 T N -1.879 112.548 114.554 -0.212 0.000 2.770 88 T HA 0.084 4.434 4.350 0.000 0.000 0.281 88 T C 0.757 175.370 174.700 -0.146 0.000 0.981 88 T CA -0.787 61.206 62.100 -0.179 0.000 0.955 88 T CB 0.786 69.513 68.868 -0.235 0.000 1.060 88 T HN 0.504 nan 8.240 nan 0.000 0.531 89 D N -0.224 120.063 120.400 -0.189 0.000 2.178 89 D HA -0.016 4.624 4.640 0.000 0.000 0.201 89 D C 1.526 177.969 176.300 0.238 0.000 0.980 89 D CA 1.062 55.042 54.000 -0.032 0.000 0.842 89 D CB -0.226 40.507 40.800 -0.111 0.000 0.948 89 D HN 0.472 nan 8.370 nan 0.000 0.472 90 F N 0.188 120.064 119.950 -0.123 0.000 2.473 90 F HA 0.245 4.772 4.527 0.000 0.000 0.294 90 F C 2.186 177.932 175.800 -0.090 0.000 1.103 90 F CA 0.413 58.376 58.000 -0.061 0.000 1.442 90 F CB -0.949 37.983 39.000 -0.112 0.000 1.097 90 F HN -0.028 nan 8.300 nan 0.000 0.547 91 G N 2.680 111.498 108.800 0.029 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.117 173.755 174.900 -0.046 0.000 1.286 91 G CA 0.557 45.594 45.100 -0.105 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.037 nan 4.420 nan 0.000 0.228 92 P C 1.602 178.914 177.300 0.019 0.000 1.151 92 P CA 2.277 65.386 63.100 0.016 0.000 0.770 92 P CB -0.379 31.323 31.700 0.004 0.000 0.786 93 A N 0.054 122.847 122.820 -0.046 0.000 2.172 93 A HA -0.094 4.226 4.320 0.000 0.000 0.216 93 A C 1.839 179.558 177.584 0.225 0.000 1.154 93 A CA 0.995 53.000 52.037 -0.054 0.000 0.701 93 A CB -0.972 17.887 19.000 -0.235 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.382 118.449 118.700 0.218 0.000 2.268 94 N HA 0.184 4.924 4.740 0.000 0.000 0.204 94 N C 1.055 176.709 175.510 0.239 0.000 1.124 94 N CA 0.077 53.278 53.050 0.252 0.000 0.838 94 N CB 0.105 38.720 38.487 0.214 0.000 0.994 94 N HN 0.468 nan 8.380 nan 0.000 0.489 95 L N -0.253 121.145 121.223 0.292 0.000 2.201 95 L HA -0.004 4.335 4.340 0.000 0.000 0.212 95 L C 0.305 177.354 176.870 0.298 0.000 1.105 95 L CA 0.788 55.828 54.840 0.334 0.000 0.775 95 L CB 0.225 42.503 42.059 0.366 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.101 119.912 119.914 0.165 0.000 2.384 96 V HA 0.130 4.250 4.120 0.000 0.000 0.287 96 V C 0.532 176.532 176.094 -0.156 0.000 1.020 96 V CA -0.550 61.616 62.300 -0.224 0.000 0.850 96 V CB 1.711 33.085 31.823 -0.749 0.000 0.987 96 V HN 0.162 nan 8.190 nan 0.000 0.436 97 Q N 3.506 123.225 119.800 -0.135 0.000 2.123 97 Q HA 0.195 4.535 4.340 0.000 0.000 0.196 97 Q C 0.468 176.376 176.000 -0.155 0.000 0.958 97 Q CA 1.017 56.783 55.803 -0.061 0.000 0.841 97 Q CB 0.465 29.200 28.738 -0.004 0.000 0.915 97 Q HN 0.627 nan 8.270 nan 0.000 0.455 98 R N -1.055 119.303 120.500 -0.236 0.000 2.710 98 R HA 0.632 4.972 4.340 0.000 0.000 0.270 98 R C -1.379 174.733 176.300 -0.313 0.000 1.021 98 R CA -0.519 55.432 56.100 -0.248 0.000 0.889 98 R CB 2.250 32.451 30.300 -0.164 0.000 1.243 98 R HN -0.187 nan 8.270 nan 0.000 0.464 99 V N 2.564 122.310 119.914 -0.279 0.000 2.841 99 V HA 0.620 4.740 4.120 0.000 0.000 0.310 99 V C -0.770 175.211 176.094 -0.188 0.000 1.090 99 V CA -0.678 61.458 62.300 -0.273 0.000 0.930 99 V CB 2.329 33.966 31.823 -0.309 0.000 1.014 99 V HN 0.565 nan 8.190 nan 0.000 0.425 100 I N 3.686 124.164 120.570 -0.152 0.000 2.607 100 I HA 0.452 4.622 4.170 0.000 0.000 0.290 100 I C -1.741 174.325 176.117 -0.085 0.000 1.129 100 I CA -0.705 60.516 61.300 -0.132 0.000 1.042 100 I CB 2.375 40.308 38.000 -0.112 0.000 1.242 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.252 126.408 120.300 -0.241 0.000 2.376 101 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 101 Y C -1.709 174.066 175.900 -0.208 0.000 0.965 101 Y CA -0.696 57.297 58.100 -0.178 0.000 1.078 101 Y CB 1.282 39.644 38.460 -0.162 0.000 1.193 101 Y HN 0.361 nan 8.280 nan 0.000 0.452 102 Y N 4.654 124.446 120.300 -0.847 0.000 2.364 102 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 102 Y C -0.101 175.260 175.900 -0.899 0.000 0.975 102 Y CA -1.029 56.731 58.100 -0.567 0.000 1.089 102 Y CB 1.167 39.440 38.460 -0.311 0.000 1.192 102 Y HN 0.716 nan 8.280 nan 0.000 0.454 103 D N 2.686 122.938 120.400 -0.247 0.000 2.451 103 D HA 0.237 4.877 4.640 0.000 0.000 0.259 103 D C -2.208 174.093 176.300 0.001 0.000 1.201 103 D CA -2.287 51.666 54.000 -0.077 0.000 1.028 103 D CB 0.385 41.328 40.800 0.237 0.000 1.095 103 D HN 0.169 nan 8.370 nan 0.000 0.539 104 P HA -0.061 nan 4.420 nan 0.000 0.221 104 P C -0.042 177.284 177.300 0.043 0.000 1.145 104 P CA 1.015 64.137 63.100 0.037 0.000 0.795 104 P CB 0.104 31.836 31.700 0.054 0.000 0.775 105 D N -1.682 118.762 120.400 0.073 0.000 2.358 105 D HA 0.035 4.675 4.640 0.000 0.000 0.224 105 D C 0.463 176.807 176.300 0.075 0.000 1.123 105 D CA 0.049 54.091 54.000 0.070 0.000 0.833 105 D CB -1.061 39.790 40.800 0.085 0.000 0.946 105 D HN 0.208 nan 8.370 nan 0.000 0.505 106 N N 0.637 119.383 118.700 0.076 0.000 2.800 106 N HA -0.260 4.480 4.740 0.000 0.000 0.250 106 N C -0.164 175.461 175.510 0.191 0.000 1.078 106 N CA 0.188 53.301 53.050 0.106 0.000 0.804 106 N CB -0.425 38.092 38.487 0.049 0.000 1.135 106 N HN 0.157 nan 8.380 nan 0.000 0.565 107 Q N 1.618 121.522 119.800 0.173 0.000 2.256 107 Q HA 0.355 4.695 4.340 0.000 0.000 0.254 107 Q C -0.516 175.576 176.000 0.153 0.000 0.916 107 Q CA -0.244 55.646 55.803 0.145 0.000 0.932 107 Q CB 0.878 29.678 28.738 0.104 0.000 1.207 107 Q HN 0.182 nan 8.270 nan 0.000 0.426 108 R N 2.946 123.448 120.500 0.004 0.000 2.441 108 R HA 0.283 4.623 4.340 0.000 0.000 0.284 108 R C 0.261 176.569 176.300 0.014 0.000 1.070 108 R CA -0.142 55.862 56.100 -0.160 0.000 1.047 108 R CB 0.689 30.776 30.300 -0.355 0.000 1.016 108 R HN 0.821 nan 8.270 nan 0.000 0.477 109 H N 0.192 119.225 119.070 -0.062 0.000 5.067 109 H HA 0.147 4.703 4.556 0.000 0.000 0.118 109 H C 0.075 175.323 175.328 -0.133 0.000 1.355 109 H CA -0.365 55.662 56.048 -0.035 0.000 0.741 109 H CB 0.281 30.091 29.762 0.081 0.000 1.615 109 H HN 0.380 nan 8.280 nan 0.000 0.266 110 T N 1.535 116.094 114.554 0.009 0.000 2.916 110 T HA 0.089 4.439 4.350 0.000 0.000 0.303 110 T C 0.110 174.746 174.700 -0.108 0.000 1.025 110 T CA 0.466 62.493 62.100 -0.122 0.000 1.142 110 T CB 0.318 69.076 68.868 -0.184 0.000 0.947 110 T HN 0.394 nan 8.240 nan 0.000 0.544 111 E N 2.210 122.351 120.200 -0.099 0.000 2.642 111 E HA 0.431 4.781 4.350 0.000 0.000 0.284 111 E C -0.775 175.783 176.600 -0.070 0.000 1.039 111 E CA -0.474 55.869 56.400 -0.095 0.000 0.777 111 E CB 0.909 30.562 29.700 -0.079 0.000 1.473 111 E HN 0.589 nan 8.360 nan 0.000 0.388 112 T N 0.975 115.461 114.554 -0.113 0.000 2.671 112 T HA 0.464 4.814 4.350 0.000 0.000 0.300 112 T C -0.912 173.655 174.700 -0.222 0.000 1.238 112 T CA -0.193 61.835 62.100 -0.120 0.000 1.020 112 T CB 1.048 69.915 68.868 -0.002 0.000 1.503 112 T HN 0.419 nan 8.240 nan 0.000 0.497 113 S N -0.053 115.443 115.700 -0.340 0.000 2.617 113 S HA 0.490 4.960 4.470 0.000 0.000 0.269 113 S C 1.618 175.955 174.600 -0.438 0.000 1.292 113 S CA 0.051 57.974 58.200 -0.462 0.000 1.010 113 S CB 0.863 63.547 63.200 -0.860 0.000 0.944 113 S HN 1.071 nan 8.310 nan 0.000 0.536 114 G N 1.069 109.669 108.800 -0.332 0.000 2.418 114 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 114 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 114 G C 1.321 176.211 174.900 -0.016 0.000 1.158 114 G CA 0.748 45.704 45.100 -0.240 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.197 121.454 121.300 -0.070 0.000 2.388 115 W HA -0.024 4.636 4.660 0.000 0.000 0.294 115 W C 1.786 177.994 176.519 -0.518 0.000 1.212 115 W CA 0.838 57.955 57.345 -0.379 0.000 1.271 115 W CB -1.034 28.166 29.460 -0.434 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.264 119.975 119.070 -0.598 0.000 2.357 116 H HA -0.180 4.376 4.556 0.000 0.000 0.301 116 H C 2.351 177.575 175.328 -0.174 0.000 1.082 116 H CA 1.781 57.609 56.048 -0.367 0.000 1.342 116 H CB -0.122 29.257 29.762 -0.638 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 1.062 122.065 121.223 -0.367 0.000 2.042 117 L HA -0.217 4.123 4.340 0.000 0.000 0.210 117 L C 2.587 179.360 176.870 -0.162 0.000 1.076 117 L CA 2.454 57.113 54.840 -0.303 0.000 0.749 117 L CB -1.110 40.840 42.059 -0.182 0.000 0.893 117 L HN 0.375 nan 8.230 nan 0.000 0.432 118 H N -1.044 117.953 119.070 -0.123 0.000 2.353 118 H HA -0.186 4.370 4.556 0.000 0.000 0.300 118 H C 1.929 177.238 175.328 -0.031 0.000 1.090 118 H CA 2.223 58.193 56.048 -0.130 0.000 1.327 118 H CB -0.584 29.073 29.762 -0.175 0.000 1.383 118 H HN 0.473 nan 8.280 nan 0.000 0.508 119 F N -0.733 119.103 119.950 -0.191 0.000 2.171 119 F HA -0.162 4.365 4.527 0.000 0.000 0.300 119 F C 2.539 178.274 175.800 -0.109 0.000 1.090 119 F CA 0.562 58.501 58.000 -0.101 0.000 1.293 119 F CB -0.057 38.930 39.000 -0.021 0.000 1.013 119 F HN 0.086 nan 8.300 nan 0.000 0.486 120 V N 0.258 120.158 119.914 -0.023 0.000 2.427 120 V HA -0.287 3.833 4.120 0.000 0.000 0.248 120 V C 1.668 177.702 176.094 -0.100 0.000 1.051 120 V CA 1.957 64.226 62.300 -0.051 0.000 1.048 120 V CB -0.772 30.950 31.823 -0.168 0.000 0.666 120 V HN 0.377 nan 8.190 nan 0.000 0.456 121 N N -0.308 118.245 118.700 -0.245 0.000 2.104 121 N HA -0.190 4.550 4.740 0.000 0.000 0.190 121 N C 1.835 177.210 175.510 -0.225 0.000 1.024 121 N CA 1.827 54.612 53.050 -0.442 0.000 0.853 121 N CB -0.198 37.627 38.487 -1.103 0.000 1.008 121 N HN 0.419 nan 8.380 nan 0.000 0.424 122 T N 0.571 115.023 114.554 -0.170 0.000 2.737 122 T HA -0.088 4.262 4.350 0.000 0.000 0.265 122 T C 2.058 176.718 174.700 -0.066 0.000 1.038 122 T CA 1.187 63.256 62.100 -0.051 0.000 1.144 122 T CB -0.331 68.480 68.868 -0.095 0.000 0.866 122 T HN 0.331 nan 8.240 nan 0.000 0.434 123 A N 1.898 124.687 122.820 -0.051 0.000 1.908 123 A HA -0.153 4.167 4.320 0.000 0.000 0.218 123 A C 2.278 179.846 177.584 -0.026 0.000 1.181 123 A CA 1.395 53.364 52.037 -0.112 0.000 0.627 123 A CB -0.332 18.563 19.000 -0.176 0.000 0.818 123 A HN 0.289 nan 8.150 nan 0.000 0.445 124 K N -0.631 119.761 120.400 -0.014 0.000 2.155 124 K HA -0.138 4.182 4.320 0.000 0.000 0.203 124 K C 2.146 178.725 176.600 -0.035 0.000 1.052 124 K CA 1.443 57.712 56.287 -0.030 0.000 0.948 124 K CB -0.238 32.218 32.500 -0.074 0.000 0.728 124 K HN 0.766 nan 8.250 nan 0.000 0.448 125 Q N -0.067 119.730 119.800 -0.004 0.000 2.187 125 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 125 Q C 0.653 176.637 176.000 -0.027 0.000 0.957 125 Q CA 1.316 57.122 55.803 0.005 0.000 0.857 125 Q CB 0.240 29.032 28.738 0.090 0.000 0.929 125 Q HN 0.442 nan 8.270 nan 0.000 0.453 126 G N -0.629 108.147 108.800 -0.040 0.000 2.141 126 G HA2 -0.162 3.798 3.960 0.000 0.000 0.231 126 G HA3 -0.162 3.798 3.960 0.000 0.000 0.231 126 G C -0.060 174.793 174.900 -0.078 0.000 0.984 126 G CA 0.185 45.253 45.100 -0.054 0.000 0.660 126 G HN 0.825 nan 8.290 nan 0.000 0.525 127 A N -1.274 121.497 122.820 -0.082 0.000 2.586 127 A HA 0.795 5.115 4.320 0.000 0.000 0.291 127 A C -3.143 174.400 177.584 -0.068 0.000 1.062 127 A CA -0.763 51.218 52.037 -0.094 0.000 0.666 127 A CB 0.705 19.661 19.000 -0.073 0.000 1.281 127 A HN 0.151 nan 8.150 nan 0.000 0.421 128 P HA 0.117 nan 4.420 nan 0.000 0.258 128 P C -0.349 177.011 177.300 0.101 0.000 1.172 128 P CA 0.552 63.661 63.100 0.016 0.000 0.762 128 P CB -0.162 31.549 31.700 0.018 0.000 0.764 129 F N 5.760 125.712 119.950 0.003 0.000 2.604 129 F HA -0.067 4.460 4.527 0.000 0.000 0.393 129 F C 1.177 176.995 175.800 0.031 0.000 1.043 129 F CA 0.378 58.390 58.000 0.019 0.000 1.227 129 F CB -0.398 38.639 39.000 0.061 0.000 1.016 129 F HN 0.274 nan 8.300 nan 0.000 0.556 130 L N 3.586 124.438 121.223 -0.618 0.000 3.839 130 L HA -0.323 4.017 4.340 0.000 0.000 0.416 130 L C 0.622 177.338 176.870 -0.257 0.000 1.195 130 L CA 0.557 55.052 54.840 -0.575 0.000 0.946 130 L CB -2.342 39.222 42.059 -0.824 0.000 1.891 130 L HN 0.734 nan 8.230 nan 0.000 0.963 131 S N -1.834 113.779 115.700 -0.144 0.000 2.645 131 S HA 0.531 5.001 4.470 0.000 0.000 0.266 131 S C 0.317 174.866 174.600 -0.085 0.000 1.258 131 S CA -0.029 58.125 58.200 -0.076 0.000 0.990 131 S CB 2.194 65.375 63.200 -0.031 0.000 0.967 131 S HN 0.278 nan 8.310 nan 0.000 0.556 132 S N 1.556 117.222 115.700 -0.055 0.000 2.498 132 S HA 0.403 4.873 4.470 0.000 0.000 0.324 132 S C -0.357 174.220 174.600 -0.038 0.000 1.071 132 S CA -0.836 57.336 58.200 -0.048 0.000 1.113 132 S CB -0.044 63.140 63.200 -0.027 0.000 0.976 132 S HN 0.786 nan 8.310 nan 0.000 0.462 133 M N 5.984 125.554 119.600 -0.050 0.000 2.238 133 M HA 0.382 4.862 4.480 0.000 0.000 0.347 133 M C -1.087 175.193 176.300 -0.034 0.000 1.173 133 M CA -0.231 55.042 55.300 -0.046 0.000 1.147 133 M CB 0.637 33.199 32.600 -0.063 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.665 124.565 119.914 -0.024 0.000 2.465 134 V HA 0.500 4.620 4.120 0.000 0.000 0.279 134 V C 0.427 176.510 176.094 -0.018 0.000 1.045 134 V CA -0.240 62.053 62.300 -0.012 0.000 0.938 134 V CB 1.062 32.881 31.823 -0.005 0.000 0.986 134 V HN 1.022 nan 8.190 nan 0.000 0.467 135 T N -0.226 114.321 114.554 -0.011 0.000 2.838 135 T HA 0.347 4.697 4.350 0.000 0.000 0.292 135 T C 0.259 174.962 174.700 0.004 0.000 1.113 135 T CA -0.279 61.812 62.100 -0.015 0.000 1.008 135 T CB 1.903 70.748 68.868 -0.039 0.000 1.259 135 T HN 0.632 nan 8.240 nan 0.000 0.520 136 D N -0.060 120.342 120.400 0.003 0.000 2.336 136 D HA 0.074 4.714 4.640 0.000 0.000 0.229 136 D C 0.657 176.974 176.300 0.028 0.000 1.061 136 D CA -0.177 53.830 54.000 0.013 0.000 0.875 136 D CB -0.380 40.423 40.800 0.006 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.788 117.514 115.700 0.044 0.000 2.544 137 S HA 0.080 4.550 4.470 0.000 0.000 0.290 137 S C -1.047 173.606 174.600 0.088 0.000 1.276 137 S CA -0.928 57.323 58.200 0.085 0.000 1.075 137 S CB 0.996 64.295 63.200 0.165 0.000 0.849 137 S HN 0.100 nan 8.310 nan 0.000 0.494 138 P HA 0.067 nan 4.420 nan 0.000 0.225 138 P C 0.115 177.430 177.300 0.026 0.000 1.156 138 P CA 0.323 63.446 63.100 0.037 0.000 0.787 138 P CB -0.040 31.674 31.700 0.024 0.000 0.802 139 I N 1.168 121.766 120.570 0.047 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.321 177.379 176.117 -0.099 0.000 1.153 139 I CA 0.276 61.543 61.300 -0.055 0.000 1.426 139 I CB 0.179 38.137 38.000 -0.070 0.000 1.381 139 I HN -0.269 nan 8.210 nan 0.000 0.571 140 K N 6.636 126.930 120.400 -0.177 0.000 3.233 140 K HA 0.084 4.404 4.320 0.000 0.000 0.283 140 K C -0.708 175.802 176.600 -0.151 0.000 1.209 140 K CA -0.007 56.206 56.287 -0.123 0.000 1.197 140 K CB -0.564 31.884 32.500 -0.088 0.000 1.431 140 K HN 0.388 nan 8.250 nan 0.000 0.326 141 Y N 0.427 120.715 120.300 -0.019 0.000 2.296 141 Y HA 0.303 4.853 4.550 0.000 0.000 0.343 141 Y C 1.547 177.433 175.900 -0.023 0.000 1.292 141 Y CA 0.577 58.662 58.100 -0.024 0.000 1.490 141 Y CB 0.916 39.359 38.460 -0.028 0.000 1.359 141 Y HN 0.449 nan 8.280 nan 0.000 0.599 142 G N 0.163 109.056 108.800 0.155 0.000 2.332 142 G HA2 -0.044 3.916 3.960 0.000 0.000 0.265 142 G HA3 -0.044 3.916 3.960 0.000 0.000 0.265 142 G C -1.790 173.133 174.900 0.039 0.000 1.329 142 G CA -0.861 44.283 45.100 0.073 0.000 0.949 142 G HN 0.525 nan 8.290 nan 0.000 0.476 143 D N 0.523 120.936 120.400 0.022 0.000 2.508 143 D HA 0.444 5.084 4.640 0.000 0.000 0.224 143 D C 1.375 177.683 176.300 0.012 0.000 1.171 143 D CA 0.095 54.102 54.000 0.012 0.000 1.006 143 D CB 0.695 41.502 40.800 0.012 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.836 122.756 119.914 0.010 0.000 2.575 144 V HA -0.031 4.089 4.120 0.000 0.000 0.242 144 V C 1.879 177.976 176.094 0.006 0.000 1.045 144 V CA 0.784 63.087 62.300 0.005 0.000 1.065 144 V CB -0.123 31.698 31.823 -0.002 0.000 0.717 144 V HN 0.555 nan 8.190 nan 0.000 0.467 145 M N -0.413 119.189 119.600 0.004 0.000 2.371 145 M HA 0.283 4.763 4.480 0.000 0.000 0.246 145 M C 0.369 176.683 176.300 0.024 0.000 1.103 145 M CA 0.091 55.397 55.300 0.009 0.000 1.010 145 M CB -0.650 31.947 32.600 -0.005 0.000 1.457 145 M HN 0.387 nan 8.290 nan 0.000 0.486 146 N N 1.150 119.863 118.700 0.022 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.021 176.569 175.510 0.063 0.000 0.993 146 N CA 0.264 53.337 53.050 0.039 0.000 0.759 146 N CB -1.233 37.282 38.487 0.048 0.000 0.906 146 N HN 0.156 nan 8.380 nan 0.000 0.541 147 V N -0.199 119.735 119.914 0.033 0.000 2.287 147 V HA -0.109 4.011 4.120 0.000 0.000 0.248 147 V C 1.408 177.600 176.094 0.163 0.000 1.053 147 V CA 1.559 63.889 62.300 0.050 0.000 1.027 147 V CB 0.021 31.762 31.823 -0.137 0.000 0.646 147 V HN 0.410 nan 8.190 nan 0.000 0.447 148 I N 0.428 121.049 120.570 0.084 0.000 2.410 148 I HA 0.486 4.656 4.170 0.000 0.000 0.286 148 I C -1.139 175.015 176.117 0.062 0.000 1.009 148 I CA -0.304 61.056 61.300 0.101 0.000 1.111 148 I CB 1.757 39.797 38.000 0.066 0.000 1.262 148 I HN 0.222 nan 8.210 nan 0.000 0.443 149 D N 5.447 125.889 120.400 0.070 0.000 2.736 149 D HA 0.802 5.442 4.640 0.000 0.000 0.223 149 D C -1.611 174.733 176.300 0.073 0.000 1.231 149 D CA -0.304 53.733 54.000 0.062 0.000 0.818 149 D CB 2.318 43.158 40.800 0.067 0.000 1.587 149 D HN 0.680 nan 8.370 nan 0.000 0.463 150 A N 2.622 125.487 122.820 0.076 0.000 2.555 150 A HA 0.631 4.951 4.320 0.000 0.000 0.297 150 A C -2.847 174.816 177.584 0.131 0.000 1.060 150 A CA -1.205 50.901 52.037 0.114 0.000 0.710 150 A CB 1.153 20.204 19.000 0.084 0.000 1.282 150 A HN 0.433 nan 8.150 nan 0.000 0.399 151 P HA 0.337 nan 4.420 nan 0.000 0.268 151 P C 1.075 178.506 177.300 0.218 0.000 1.204 151 P CA 0.535 63.734 63.100 0.165 0.000 0.768 151 P CB 1.114 32.897 31.700 0.139 0.000 0.842 152 A N 3.026 125.929 122.820 0.138 0.000 1.978 152 A HA -0.021 4.299 4.320 0.000 0.000 0.220 152 A C 1.006 178.708 177.584 0.197 0.000 1.170 152 A CA 1.996 54.108 52.037 0.125 0.000 0.636 152 A CB -0.902 18.142 19.000 0.074 0.000 0.810 152 A HN 0.643 nan 8.150 nan 0.000 0.448 153 T N -3.854 110.807 114.554 0.178 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.874 173.848 174.700 0.038 0.000 1.158 153 T CA -0.621 61.567 62.100 0.147 0.000 1.007 153 T CB 1.492 70.401 68.868 0.068 0.000 1.186 153 T HN 0.167 nan 8.240 nan 0.000 0.499 154 I N 1.737 122.252 120.570 -0.093 0.000 2.439 154 I HA 0.572 4.742 4.170 0.000 0.000 0.283 154 I C 0.615 176.652 176.117 -0.133 0.000 1.023 154 I CA -1.105 60.086 61.300 -0.182 0.000 1.100 154 I CB 1.446 39.201 38.000 -0.408 0.000 1.238 154 I HN 1.033 nan 8.210 nan 0.000 0.445 155 A N 4.727 127.498 122.820 -0.082 0.000 2.346 155 A HA 0.704 5.024 4.320 0.000 0.000 0.252 155 A C 0.642 178.187 177.584 -0.065 0.000 1.089 155 A CA -0.271 51.730 52.037 -0.060 0.000 0.797 155 A CB 0.440 19.419 19.000 -0.035 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.033 122.764 122.820 -0.039 0.000 2.566 156 A HA 0.452 4.772 4.320 0.000 0.000 0.245 156 A C 1.622 179.191 177.584 -0.024 0.000 1.056 156 A CA 0.961 52.991 52.037 -0.011 0.000 0.757 156 A CB -1.115 17.911 19.000 0.043 0.000 0.979 156 A HN 2.751 nan 8.150 nan 0.000 0.508 157 G N 0.883 109.660 108.800 -0.038 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.565 175.432 174.900 -0.054 0.000 0.982 157 G CA 0.571 45.644 45.100 -0.044 0.000 0.632 157 G HN 2.180 nan 8.290 nan 0.000 0.529 158 A N -0.483 122.296 122.820 -0.068 0.000 2.264 158 A HA 0.846 5.166 4.320 0.000 0.000 0.304 158 A C 0.258 177.787 177.584 -0.092 0.000 1.100 158 A CA 0.684 52.679 52.037 -0.070 0.000 0.839 158 A CB 1.052 20.013 19.000 -0.066 0.000 1.121 158 A HN 0.710 nan 8.150 nan 0.000 0.496 159 T N 0.533 115.044 114.554 -0.072 0.000 2.812 159 T HA 0.611 4.961 4.350 0.000 0.000 0.282 159 T C 0.153 174.819 174.700 -0.057 0.000 0.990 159 T CA 0.056 62.112 62.100 -0.074 0.000 0.960 159 T CB 1.497 70.337 68.868 -0.046 0.000 0.948 159 T HN 1.044 nan 8.240 nan 0.000 0.438 160 G N 1.906 110.664 108.800 -0.070 0.000 2.400 160 G HA2 0.635 4.595 3.960 0.000 0.000 0.333 160 G HA3 0.635 4.595 3.960 0.000 0.000 0.333 160 G C -0.879 174.037 174.900 0.027 0.000 1.143 160 G CA -0.576 44.510 45.100 -0.023 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.642 120.874 120.200 0.053 0.000 2.158 161 E HA 0.477 4.827 4.350 0.000 0.000 0.271 161 E C -0.907 175.754 176.600 0.101 0.000 0.911 161 E CA -0.516 55.927 56.400 0.071 0.000 0.767 161 E CB 2.378 32.108 29.700 0.051 0.000 1.120 161 E HN 0.133 nan 8.360 nan 0.000 0.405 162 L N 1.415 122.711 121.223 0.121 0.000 2.341 162 L HA 0.538 4.878 4.340 0.000 0.000 0.267 162 L C 0.057 176.992 176.870 0.108 0.000 1.009 162 L CA -0.469 54.451 54.840 0.133 0.000 0.819 162 L CB 2.100 44.271 42.059 0.186 0.000 1.323 162 L HN 0.328 nan 8.230 nan 0.000 0.425 163 T N 2.237 116.849 114.554 0.097 0.000 2.921 163 T HA 0.736 5.086 4.350 0.000 0.000 0.297 163 T C -1.091 173.655 174.700 0.076 0.000 1.013 163 T CA -0.364 61.785 62.100 0.081 0.000 0.990 163 T CB 1.639 70.575 68.868 0.113 0.000 1.023 163 T HN 0.439 nan 8.240 nan 0.000 0.447 164 M N 3.173 122.787 119.600 0.023 0.000 2.501 164 M HA 0.684 5.164 4.480 0.000 0.000 0.293 164 M C -2.375 173.878 176.300 -0.078 0.000 1.192 164 M CA -0.758 54.532 55.300 -0.017 0.000 0.886 164 M CB 1.695 34.262 32.600 -0.056 0.000 1.710 164 M HN 0.619 nan 8.290 nan 0.000 0.457 165 Y N 2.717 122.985 120.300 -0.053 0.000 2.462 165 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 165 Y C -1.529 174.415 175.900 0.074 0.000 0.976 165 Y CA -0.330 57.852 58.100 0.136 0.000 1.044 165 Y CB 2.063 40.658 38.460 0.225 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.205 121.801 120.300 0.492 0.000 2.477 166 Y HA 0.284 4.834 4.550 0.000 0.000 0.347 166 Y C -1.020 175.098 175.900 0.364 0.000 0.981 166 Y CA -1.553 56.728 58.100 0.303 0.000 1.033 166 Y CB 2.037 40.563 38.460 0.109 0.000 1.245 166 Y HN 0.644 nan 8.280 nan 0.000 0.455 167 W N 5.006 126.390 121.300 0.141 0.000 2.361 167 W HA 0.666 5.326 4.660 -0.000 0.000 0.314 167 W C -1.902 174.642 176.519 0.041 0.000 1.041 167 W CA -1.021 56.398 57.345 0.122 0.000 1.241 167 W CB 1.452 30.942 29.460 0.052 0.000 1.279 167 W HN 0.311 nan 8.180 nan 0.000 0.436 168 V N 9.396 129.024 119.914 -0.477 0.000 2.334 168 V HA 0.190 4.310 4.120 0.000 0.000 0.267 168 V C -1.587 174.014 176.094 -0.821 0.000 1.040 168 V CA -1.521 60.511 62.300 -0.446 0.000 0.866 168 V CB 0.942 32.632 31.823 -0.220 0.000 1.019 168 V HN 0.356 nan 8.190 nan 0.000 0.468 169 P HA 0.393 nan 4.420 nan 0.000 0.286 169 P C 0.035 177.232 177.300 -0.171 0.000 1.261 169 P CA -0.311 62.624 63.100 -0.274 0.000 0.821 169 P CB 2.528 34.389 31.700 0.268 0.000 1.013 170 L N 1.305 122.469 121.223 -0.098 0.000 2.675 170 L HA 0.324 4.664 4.340 0.000 0.000 0.178 170 L C 1.362 178.361 176.870 0.215 0.000 1.135 170 L CA 0.100 54.901 54.840 -0.066 0.000 0.855 170 L CB -0.778 41.106 42.059 -0.291 0.000 1.235 170 L HN 0.325 nan 8.230 nan 0.000 0.499 171 A N -0.907 122.009 122.820 0.159 0.000 2.407 171 A HA -0.013 4.307 4.320 0.000 0.000 0.248 171 A C 0.524 178.261 177.584 0.255 0.000 1.082 171 A CA 0.025 52.178 52.037 0.192 0.000 0.785 171 A CB -0.014 19.062 19.000 0.126 0.000 1.020 171 A HN 0.361 nan 8.150 nan 0.000 0.489 172 Y N 2.252 122.541 120.300 -0.018 0.000 2.181 172 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 172 Y C 1.276 177.129 175.900 -0.077 0.000 1.146 172 Y CA 1.787 59.705 58.100 -0.304 0.000 1.164 172 Y CB 0.021 38.324 38.460 -0.261 0.000 0.982 172 Y HN 0.878 nan 8.280 nan 0.000 0.515 173 S N -2.423 113.255 115.700 -0.038 0.000 2.790 173 S HA 0.269 4.739 4.470 0.000 0.000 0.292 173 S C 0.347 174.930 174.600 -0.028 0.000 1.197 173 S CA -0.622 57.513 58.200 -0.108 0.000 0.851 173 S CB 1.080 64.201 63.200 -0.131 0.000 1.217 173 S HN 0.082 nan 8.310 nan 0.000 0.526 174 E N 1.097 121.251 120.200 -0.076 0.000 2.274 174 E HA 0.003 4.353 4.350 0.000 0.000 0.194 174 E C 1.689 178.263 176.600 -0.044 0.000 0.996 174 E CA 1.815 58.172 56.400 -0.072 0.000 0.840 174 E CB -0.319 29.310 29.700 -0.119 0.000 0.772 174 E HN 0.847 nan 8.360 nan 0.000 0.491 175 T N -2.437 112.103 114.554 -0.024 0.000 2.985 175 T HA 0.057 4.407 4.350 0.000 0.000 0.254 175 T C 0.445 175.153 174.700 0.014 0.000 1.021 175 T CA -0.307 61.786 62.100 -0.012 0.000 0.957 175 T CB 0.440 69.301 68.868 -0.013 0.000 1.047 175 T HN -0.208 nan 8.240 nan 0.000 0.511 176 D N 1.199 121.629 120.400 0.051 0.000 2.453 176 D HA 0.311 4.951 4.640 0.000 0.000 0.238 176 D C 0.630 176.967 176.300 0.062 0.000 1.088 176 D CA -0.671 53.370 54.000 0.068 0.000 0.854 176 D CB 1.021 41.924 40.800 0.173 0.000 1.076 176 D HN 0.216 nan 8.370 nan 0.000 0.533 177 L N 2.491 123.723 121.223 0.014 0.000 2.627 177 L HA 0.085 4.425 4.340 0.000 0.000 0.233 177 L C 0.776 177.645 176.870 -0.002 0.000 1.144 177 L CA 0.161 55.011 54.840 0.016 0.000 0.892 177 L CB -0.345 41.714 42.059 0.000 0.000 1.039 177 L HN 0.254 nan 8.230 nan 0.000 0.442 178 T N 0.862 115.380 114.554 -0.059 0.000 2.871 178 T HA 0.226 4.576 4.350 0.000 0.000 0.296 178 T C 1.260 175.951 174.700 -0.014 0.000 0.998 178 T CA 1.056 63.051 62.100 -0.174 0.000 1.162 178 T CB 0.843 69.394 68.868 -0.528 0.000 0.947 178 T HN 0.632 nan 8.240 nan 0.000 0.536 179 G N 2.048 110.868 108.800 0.034 0.000 2.195 179 G HA2 -0.093 3.867 3.960 0.000 0.000 0.246 179 G HA3 -0.093 3.867 3.960 0.000 0.000 0.246 179 G C 0.363 175.376 174.900 0.189 0.000 0.984 179 G CA -0.030 45.191 45.100 0.202 0.000 0.633 179 G HN 1.159 nan 8.290 nan 0.000 0.525 180 A N -0.475 122.408 122.820 0.106 0.000 2.386 180 A HA 0.650 4.970 4.320 0.000 0.000 0.246 180 A C 0.404 178.030 177.584 0.070 0.000 1.089 180 A CA 0.746 52.819 52.037 0.060 0.000 0.790 180 A CB 0.874 19.896 19.000 0.037 0.000 1.042 180 A HN 1.195 nan 8.150 nan 0.000 0.497 181 V N 1.876 121.808 119.914 0.030 0.000 2.448 181 V HA 0.288 4.408 4.120 0.000 0.000 0.295 181 V C -0.474 175.651 176.094 0.052 0.000 1.025 181 V CA -0.509 61.829 62.300 0.063 0.000 0.859 181 V CB 1.341 33.200 31.823 0.060 0.000 0.988 181 V HN 0.767 nan 8.190 nan 0.000 0.431 182 L N 5.177 126.438 121.223 0.064 0.000 2.325 182 L HA 0.588 4.928 4.340 0.000 0.000 0.284 182 L C 0.869 177.774 176.870 0.058 0.000 1.089 182 L CA 0.711 55.580 54.840 0.048 0.000 0.836 182 L CB 0.990 43.082 42.059 0.055 0.000 1.184 182 L HN 0.748 nan 8.230 nan 0.000 0.444 183 A N 3.384 126.228 122.820 0.040 0.000 2.469 183 A HA 0.245 4.565 4.320 0.000 0.000 0.245 183 A C 1.103 178.704 177.584 0.028 0.000 1.221 183 A CA -0.124 51.937 52.037 0.040 0.000 0.946 183 A CB -0.206 18.814 19.000 0.034 0.000 1.049 183 A HN 0.721 nan 8.150 nan 0.000 0.529 184 N N -0.228 118.492 118.700 0.034 0.000 2.398 184 N HA -0.004 4.736 4.740 0.000 0.000 0.188 184 N C 1.110 176.674 175.510 0.090 0.000 1.122 184 N CA 0.744 53.828 53.050 0.057 0.000 0.866 184 N CB 0.736 39.264 38.487 0.068 0.000 0.970 184 N HN 0.279 nan 8.380 nan 0.000 0.462 185 V N -0.339 119.626 119.914 0.085 0.000 3.650 185 V HA 0.363 4.483 4.120 0.000 0.000 0.271 185 V C -1.563 174.566 176.094 0.059 0.000 1.281 185 V CA 0.376 62.728 62.300 0.086 0.000 1.120 185 V CB -0.100 31.779 31.823 0.094 0.000 0.856 185 V HN 0.154 nan 8.190 nan 0.000 0.443 186 P HA 0.424 nan 4.420 nan 0.000 0.339 186 P C -0.380 176.936 177.300 0.027 0.000 1.349 186 P CA -0.323 62.798 63.100 0.035 0.000 1.337 186 P CB 1.869 33.590 31.700 0.035 0.000 2.276 187 Q N -0.265 119.546 119.800 0.018 0.000 2.398 187 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 187 Q C 1.250 177.254 176.000 0.005 0.000 0.932 187 Q CA 0.609 56.419 55.803 0.011 0.000 0.916 187 Q CB 0.536 29.279 28.738 0.008 0.000 1.024 187 Q HN 0.487 nan 8.270 nan 0.000 0.504 188 S N 2.050 117.754 115.700 0.006 0.000 2.544 188 S HA 0.010 4.480 4.470 0.000 0.000 0.290 188 S C -0.032 174.565 174.600 -0.005 0.000 1.276 188 S CA -0.349 57.849 58.200 -0.003 0.000 1.075 188 S CB 0.268 63.469 63.200 0.002 0.000 0.849 188 S HN 0.214 nan 8.310 nan 0.000 0.494 189 K N 4.320 124.707 120.400 -0.021 0.000 2.202 189 K HA 0.281 4.601 4.320 0.000 0.000 0.264 189 K C -0.118 176.455 176.600 -0.046 0.000 1.010 189 K CA -0.590 55.681 56.287 -0.027 0.000 0.940 189 K CB 0.540 33.018 32.500 -0.038 0.000 0.983 189 K HN 0.613 nan 8.250 nan 0.000 0.475 190 Q N 1.095 120.874 119.800 -0.035 0.000 2.212 190 Q HA 0.324 4.664 4.340 0.000 0.000 0.238 190 Q C -0.770 175.147 176.000 -0.137 0.000 0.955 190 Q CA -0.719 55.032 55.803 -0.088 0.000 0.906 190 Q CB 1.520 30.288 28.738 0.049 0.000 1.215 190 Q HN 0.462 nan 8.270 nan 0.000 0.478 191 R N 1.218 121.571 120.500 -0.245 0.000 2.483 191 R HA 0.379 4.719 4.340 0.000 0.000 0.303 191 R C -1.628 174.557 176.300 -0.193 0.000 0.987 191 R CA -0.736 55.259 56.100 -0.176 0.000 0.881 191 R CB 1.190 31.402 30.300 -0.146 0.000 1.177 191 R HN 0.330 nan 8.270 nan 0.000 0.451 192 L N 3.790 124.909 121.223 -0.173 0.000 2.301 192 L HA 0.390 4.730 4.340 0.000 0.000 0.278 192 L C -0.864 175.907 176.870 -0.165 0.000 1.022 192 L CA -0.256 54.468 54.840 -0.193 0.000 0.854 192 L CB 0.807 42.603 42.059 -0.438 0.000 1.226 192 L HN 0.397 nan 8.230 nan 0.000 0.429 193 K N 6.142 126.473 120.400 -0.114 0.000 2.201 193 K HA 0.598 4.918 4.320 0.000 0.000 0.278 193 K C -1.219 175.259 176.600 -0.203 0.000 1.027 193 K CA -0.409 55.808 56.287 -0.117 0.000 0.909 193 K CB 1.345 33.819 32.500 -0.043 0.000 1.062 193 K HN 0.541 nan 8.250 nan 0.000 0.465 194 L N 2.473 123.550 121.223 -0.244 0.000 2.381 194 L HA 0.359 4.699 4.340 0.000 0.000 0.274 194 L C -0.433 176.202 176.870 -0.393 0.000 0.988 194 L CA -0.621 53.956 54.840 -0.439 0.000 0.824 194 L CB 1.933 43.592 42.059 -0.667 0.000 1.263 194 L HN 0.649 nan 8.230 nan 0.000 0.410 195 E N 3.212 123.160 120.200 -0.420 0.000 2.129 195 E HA 0.449 4.799 4.350 0.000 0.000 0.268 195 E C -1.300 175.122 176.600 -0.296 0.000 0.900 195 E CA -0.608 55.651 56.400 -0.235 0.000 0.755 195 E CB 1.031 30.648 29.700 -0.139 0.000 1.117 195 E HN 0.300 nan 8.360 nan 0.000 0.410 196 F N 1.903 121.866 119.950 0.021 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.076 176.904 175.800 0.046 0.000 1.129 196 F CA -0.545 57.493 58.000 0.063 0.000 1.109 196 F CB 0.838 39.969 39.000 0.220 0.000 1.262 196 F HN 0.508 nan 8.300 nan 0.000 0.534 197 A N 1.661 124.628 122.820 0.244 0.000 2.448 197 A HA 0.395 4.715 4.320 0.000 0.000 0.239 197 A C -0.260 177.382 177.584 0.098 0.000 1.080 197 A CA -0.164 51.975 52.037 0.170 0.000 0.779 197 A CB -0.197 18.953 19.000 0.250 0.000 1.026 197 A HN 0.892 nan 8.150 nan 0.000 0.499 198 N N -0.712 118.101 118.700 0.188 0.000 3.102 198 N HA 0.255 4.995 4.740 0.000 0.000 0.299 198 N C -0.119 175.641 175.510 0.416 0.000 1.482 198 N CA -0.821 52.368 53.050 0.232 0.000 0.785 198 N CB 0.350 38.947 38.487 0.183 0.000 1.680 198 N HN 0.298 nan 8.380 nan 0.000 0.594 199 N N -0.566 118.402 118.700 0.446 0.000 2.520 199 N HA -0.037 4.703 4.740 0.000 0.000 0.185 199 N C -0.027 175.695 175.510 0.353 0.000 1.068 199 N CA 0.667 54.020 53.050 0.505 0.000 0.911 199 N CB -0.535 38.202 38.487 0.418 0.000 0.961 199 N HN 0.579 nan 8.380 nan 0.000 0.446 200 N N -1.025 117.813 118.700 0.230 0.000 2.388 200 N HA -0.025 4.715 4.740 0.000 0.000 0.176 200 N C 1.504 177.084 175.510 0.117 0.000 1.062 200 N CA 0.803 53.953 53.050 0.167 0.000 0.895 200 N CB 0.389 38.954 38.487 0.131 0.000 1.018 200 N HN 0.244 nan 8.380 nan 0.000 0.456 201 T N -2.848 111.759 114.554 0.089 0.000 3.000 201 T HA 0.311 4.661 4.350 0.000 0.000 0.248 201 T C 1.850 176.516 174.700 -0.057 0.000 1.034 201 T CA 0.160 62.287 62.100 0.046 0.000 1.060 201 T CB 0.097 69.011 68.868 0.078 0.000 0.983 201 T HN 0.039 nan 8.240 nan 0.000 0.482 202 A N 0.808 123.483 122.820 -0.242 0.000 2.066 202 A HA 0.408 4.728 4.320 0.000 0.000 0.218 202 A C 0.289 177.369 177.584 -0.841 0.000 1.157 202 A CA 0.178 51.836 52.037 -0.631 0.000 0.670 202 A CB -0.627 17.773 19.000 -1.001 0.000 0.804 202 A HN 0.600 nan 8.150 nan 0.000 0.453 203 F N -0.855 119.155 119.950 0.099 0.000 2.477 203 F HA 0.648 5.175 4.527 0.000 0.000 0.335 203 F C 0.221 176.055 175.800 0.057 0.000 1.130 203 F CA -0.808 57.234 58.000 0.069 0.000 0.948 203 F CB 1.749 40.769 39.000 0.032 0.000 1.154 203 F HN 0.051 nan 8.300 nan 0.000 0.439 204 A N 2.209 125.140 122.820 0.186 0.000 2.304 204 A HA 0.854 5.174 4.320 0.000 0.000 0.323 204 A C -0.216 177.426 177.584 0.097 0.000 1.195 204 A CA -0.633 51.470 52.037 0.110 0.000 0.826 204 A CB 0.680 19.712 19.000 0.054 0.000 1.184 204 A HN 0.942 nan 8.150 nan 0.000 0.496 205 A N 1.800 124.666 122.820 0.076 0.000 2.366 205 A HA 0.525 4.845 4.320 0.000 0.000 0.249 205 A C 0.431 178.035 177.584 0.032 0.000 1.084 205 A CA -0.295 51.772 52.037 0.049 0.000 0.794 205 A CB -0.007 19.020 19.000 0.045 0.000 1.034 205 A HN 1.215 nan 8.150 nan 0.000 0.491 206 V N 1.374 121.298 119.914 0.016 0.000 2.694 206 V HA 0.353 4.473 4.120 0.000 0.000 0.306 206 V C 1.705 177.805 176.094 0.011 0.000 1.054 206 V CA 1.856 64.162 62.300 0.009 0.000 1.161 206 V CB 0.015 31.837 31.823 -0.002 0.000 0.916 206 V HN 1.982 nan 8.190 nan 0.000 0.490 207 G N 3.133 111.939 108.800 0.009 0.000 2.225 207 G HA2 -0.127 3.833 3.960 0.000 0.000 0.254 207 G HA3 -0.127 3.833 3.960 0.000 0.000 0.254 207 G C 0.384 175.290 174.900 0.010 0.000 0.988 207 G CA 0.288 45.392 45.100 0.006 0.000 0.625 207 G HN 1.524 nan 8.290 nan 0.000 0.527 208 A N -0.234 122.598 122.820 0.020 0.000 2.264 208 A HA 0.674 4.994 4.320 0.000 0.000 0.304 208 A C 0.472 178.073 177.584 0.030 0.000 1.100 208 A CA 0.020 52.073 52.037 0.026 0.000 0.839 208 A CB 0.451 19.474 19.000 0.037 0.000 1.121 208 A HN 0.490 nan 8.150 nan 0.000 0.496 209 N N 1.161 119.883 118.700 0.037 0.000 2.452 209 N HA 0.137 4.877 4.740 0.000 0.000 0.266 209 N C -1.778 173.757 175.510 0.040 0.000 1.209 209 N CA -1.280 51.807 53.050 0.061 0.000 0.929 209 N CB 1.006 39.533 38.487 0.066 0.000 1.063 209 N HN 0.350 nan 8.380 nan 0.000 0.472 210 P HA 0.001 nan 4.420 nan 0.000 0.261 210 P C 1.505 178.637 177.300 -0.281 0.000 1.268 210 P CA -0.136 62.898 63.100 -0.110 0.000 0.833 210 P CB 0.472 32.087 31.700 -0.141 0.000 1.231 211 L N 1.554 122.629 121.223 -0.247 0.000 2.010 211 L HA -0.188 4.152 4.340 0.000 0.000 0.219 211 L C 1.735 178.402 176.870 -0.338 0.000 1.077 211 L CA 2.208 56.773 54.840 -0.458 0.000 0.773 211 L CB -0.884 41.149 42.059 -0.044 0.000 0.892 211 L HN -0.120 nan 8.230 nan 0.000 0.436 212 E N -0.007 120.156 120.200 -0.063 0.000 2.474 212 E HA 0.288 4.638 4.350 0.000 0.000 0.195 212 E C 0.685 177.307 176.600 0.037 0.000 1.039 212 E CA 0.574 57.021 56.400 0.078 0.000 0.881 212 E CB -0.064 29.720 29.700 0.140 0.000 0.970 212 E HN 0.577 nan 8.360 nan 0.000 0.486 213 A N 0.748 123.539 122.820 -0.049 0.000 2.271 213 A HA 0.506 4.826 4.320 0.000 0.000 0.288 213 A C 1.107 178.646 177.584 -0.076 0.000 1.094 213 A CA -0.444 51.558 52.037 -0.059 0.000 0.828 213 A CB 0.530 19.501 19.000 -0.048 0.000 1.091 213 A HN 0.047 nan 8.150 nan 0.000 0.493 214 I N -1.564 118.952 120.570 -0.090 0.000 3.039 214 I HA 0.120 4.290 4.170 0.000 0.000 0.270 214 I C -0.355 175.577 176.117 -0.309 0.000 1.150 214 I CA 0.658 61.873 61.300 -0.141 0.000 1.448 214 I CB -0.010 37.967 38.000 -0.038 0.000 1.197 214 I HN 0.585 nan 8.210 nan 0.000 0.450 215 Y N 0.347 120.668 120.300 0.035 0.000 2.499 215 Y HA 0.563 5.113 4.550 0.000 0.000 0.347 215 Y C -0.238 175.717 175.900 0.092 0.000 0.987 215 Y CA -0.738 57.418 58.100 0.093 0.000 1.044 215 Y CB 1.762 40.330 38.460 0.179 0.000 1.245 215 Y HN -0.062 nan 8.280 nan 0.000 0.461 216 Q N 1.308 121.232 119.800 0.206 0.000 2.389 216 Q HA 0.772 5.112 4.340 0.000 0.000 0.277 216 Q C -0.977 175.080 176.000 0.095 0.000 1.082 216 Q CA -0.641 55.234 55.803 0.121 0.000 0.810 216 Q CB 2.694 31.459 28.738 0.044 0.000 1.374 216 Q HN 0.970 nan 8.270 nan 0.000 0.422 217 G N 0.340 109.172 108.800 0.053 0.000 2.336 217 G HA2 0.351 4.311 3.960 0.000 0.000 0.300 217 G HA3 0.351 4.311 3.960 0.000 0.000 0.300 217 G C -0.206 174.668 174.900 -0.044 0.000 1.375 217 G CA -0.129 44.974 45.100 0.005 0.000 0.885 217 G HN 0.739 nan 8.290 nan 0.000 0.599 218 A N -0.837 121.928 122.820 -0.093 0.000 2.024 218 A HA 0.291 4.611 4.320 0.000 0.000 0.220 218 A C 2.282 179.675 177.584 -0.319 0.000 1.164 218 A CA 2.804 54.745 52.037 -0.159 0.000 0.643 218 A CB -0.493 18.409 19.000 -0.163 0.000 0.806 218 A HN 2.033 nan 8.150 nan 0.000 0.451 219 G N -1.698 106.888 108.800 -0.356 0.000 3.189 219 G HA2 0.347 4.307 3.960 0.000 0.000 0.225 219 G HA3 0.347 4.307 3.960 0.000 0.000 0.225 219 G C 1.269 176.075 174.900 -0.155 0.000 1.159 219 G CA 0.865 45.689 45.100 -0.460 0.000 0.763 219 G HN 0.626 nan 8.290 nan 0.000 0.549 220 A N 1.453 124.221 122.820 -0.087 0.000 1.892 220 A HA 0.102 4.422 4.320 0.000 0.000 0.218 220 A C 2.772 180.346 177.584 -0.016 0.000 1.188 220 A CA 2.235 54.262 52.037 -0.017 0.000 0.631 220 A CB -0.735 18.317 19.000 0.088 0.000 0.822 220 A HN 0.805 nan 8.150 nan 0.000 0.447 221 A N -0.645 122.193 122.820 0.031 0.000 2.032 221 A HA -0.174 4.146 4.320 0.000 0.000 0.221 221 A C 1.346 178.936 177.584 0.011 0.000 1.165 221 A CA 1.808 53.875 52.037 0.050 0.000 0.645 221 A CB -0.357 18.685 19.000 0.071 0.000 0.807 221 A HN 0.489 nan 8.150 nan 0.000 0.453 222 D N -1.237 119.161 120.400 -0.003 0.000 2.424 222 D HA 0.199 4.839 4.640 0.000 0.000 0.220 222 D C -0.360 175.824 176.300 -0.193 0.000 1.150 222 D CA -0.043 53.926 54.000 -0.052 0.000 0.831 222 D CB -0.097 40.711 40.800 0.013 0.000 0.981 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 C N 1.540 120.601 119.300 -0.399 0.000 2.398 223 C HA 0.571 5.031 4.460 0.000 0.000 0.364 223 C C 0.528 175.008 174.990 -0.850 0.000 1.219 223 C CA -0.507 58.032 59.018 -0.797 0.000 2.312 223 C CB 0.876 27.759 27.740 -1.429 0.000 2.428 223 C HN 0.399 nan 8.230 nan 0.000 0.564 224 E N 0.605 120.399 120.200 -0.677 0.000 2.407 224 E HA 0.457 4.807 4.350 0.000 0.000 0.279 224 E C -1.733 174.820 176.600 -0.079 0.000 1.012 224 E CA -0.686 55.588 56.400 -0.210 0.000 0.800 224 E CB 0.624 30.301 29.700 -0.039 0.000 1.276 224 E HN 0.401 nan 8.360 nan 0.000 0.452 225 F N 1.463 121.531 119.950 0.198 0.000 2.427 225 F HA 0.156 4.683 4.527 0.000 0.000 0.352 225 F C 1.782 177.604 175.800 0.036 0.000 1.100 225 F CA 0.047 58.130 58.000 0.139 0.000 1.191 225 F CB 1.440 40.513 39.000 0.121 0.000 1.128 225 F HN 0.764 nan 8.300 nan 0.000 0.533 226 E N 2.424 122.734 120.200 0.183 0.000 2.076 226 E HA -0.047 4.303 4.350 0.000 0.000 0.190 226 E C -0.242 176.394 176.600 0.061 0.000 0.979 226 E CA 0.891 57.341 56.400 0.083 0.000 0.807 226 E CB 0.366 30.089 29.700 0.038 0.000 0.761 226 E HN 0.806 nan 8.360 nan 0.000 0.454 227 E N -1.012 119.223 120.200 0.059 0.000 2.398 227 E HA 0.352 4.702 4.350 0.000 0.000 0.280 227 E C -1.303 175.163 176.600 -0.223 0.000 1.122 227 E CA -0.689 55.639 56.400 -0.120 0.000 0.873 227 E CB 0.543 30.164 29.700 -0.132 0.000 1.294 227 E HN 0.045 nan 8.360 nan 0.000 0.435 228 I N 0.954 121.157 120.570 -0.612 0.000 2.647 228 I HA 0.565 4.735 4.170 0.000 0.000 0.295 228 I C -0.899 174.791 176.117 -0.712 0.000 1.078 228 I CA -0.943 59.931 61.300 -0.709 0.000 1.048 228 I CB 2.218 39.533 38.000 -1.142 0.000 1.239 228 I HN 0.562 nan 8.210 nan 0.000 0.421 229 S N 4.172 119.651 115.700 -0.369 0.000 2.549 229 S HA 0.782 5.252 4.470 0.000 0.000 0.280 229 S C -1.591 172.947 174.600 -0.103 0.000 1.109 229 S CA -0.435 57.609 58.200 -0.261 0.000 0.905 229 S CB 1.446 64.533 63.200 -0.188 0.000 1.081 229 S HN 0.483 nan 8.310 nan 0.000 0.477 230 Y N -0.178 120.038 120.300 -0.140 0.000 2.562 230 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 230 Y C -0.868 175.006 175.900 -0.043 0.000 1.045 230 Y CA -0.841 57.236 58.100 -0.038 0.000 1.028 230 Y CB 1.410 39.916 38.460 0.077 0.000 1.297 230 Y HN 0.436 nan 8.280 nan 0.000 0.463 231 T N 2.886 117.553 114.554 0.189 0.000 2.928 231 T HA 0.536 4.886 4.350 0.000 0.000 0.296 231 T C -1.451 173.333 174.700 0.140 0.000 1.000 231 T CA -0.653 61.470 62.100 0.039 0.000 0.989 231 T CB 1.527 70.359 68.868 -0.060 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.069 124.039 119.914 0.093 0.000 2.398 232 V HA 0.488 4.608 4.120 0.000 0.000 0.286 232 V C -1.147 174.980 176.094 0.056 0.000 1.026 232 V CA -0.767 61.630 62.300 0.161 0.000 0.868 232 V CB 0.904 32.823 31.823 0.161 0.000 0.982 232 V HN 0.818 nan 8.190 nan 0.000 0.443 233 Y N 2.975 123.457 120.300 0.303 0.000 2.352 233 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 233 Y C 0.296 176.393 175.900 0.329 0.000 0.992 233 Y CA -0.333 57.943 58.100 0.293 0.000 1.100 233 Y CB 1.732 40.361 38.460 0.283 0.000 1.192 233 Y HN 0.565 nan 8.280 nan 0.000 0.458 234 Q N 2.163 122.230 119.800 0.445 0.000 2.271 234 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 234 Q C -0.887 175.281 176.000 0.279 0.000 0.936 234 Q CA -0.572 55.410 55.803 0.299 0.000 0.909 234 Q CB 1.325 30.266 28.738 0.339 0.000 1.253 234 Q HN 0.653 nan 8.270 nan 0.000 0.440 235 S N 4.385 120.153 115.700 0.114 0.000 2.433 235 S HA 0.622 5.091 4.470 0.000 0.000 0.310 235 S C -1.370 173.312 174.600 0.136 0.000 1.097 235 S CA -0.378 57.914 58.200 0.154 0.000 1.103 235 S CB 0.228 63.625 63.200 0.329 0.000 0.992 235 S HN 0.572 nan 8.310 nan 0.000 0.469 236 Y N 2.082 122.382 120.300 -0.000 0.000 2.689 236 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 236 Y C -1.811 174.087 175.900 -0.004 0.000 1.190 236 Y CA -1.583 56.503 58.100 -0.022 0.000 1.063 236 Y CB 0.885 39.331 38.460 -0.023 0.000 1.294 236 Y HN 0.415 nan 8.280 nan 0.000 0.466 237 L N 2.402 123.704 121.223 0.132 0.000 2.313 237 L HA 0.478 4.818 4.340 0.000 0.000 0.283 237 L C -0.855 176.111 176.870 0.159 0.000 1.013 237 L CA -0.571 54.292 54.840 0.037 0.000 0.816 237 L CB 1.440 43.504 42.059 0.008 0.000 1.236 237 L HN 0.689 nan 8.230 nan 0.000 0.419 238 D N 1.806 122.279 120.400 0.122 0.000 2.449 238 D HA 0.237 4.877 4.640 0.000 0.000 0.250 238 D C -0.340 176.021 176.300 0.103 0.000 1.050 238 D CA -0.016 54.091 54.000 0.178 0.000 1.024 238 D CB 1.428 42.370 40.800 0.237 0.000 1.218 238 D HN 0.362 nan 8.370 nan 0.000 0.566 239 Q N 0.161 120.014 119.800 0.089 0.000 2.470 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.294 239 Q C -0.481 175.536 176.000 0.028 0.000 1.356 239 Q CA 0.363 56.207 55.803 0.069 0.000 0.805 239 Q CB -1.843 26.944 28.738 0.083 0.000 1.157 239 Q HN 0.470 nan 8.270 nan 0.000 0.431 240 L N 2.004 123.196 121.223 -0.052 0.000 2.490 240 L HA 0.118 4.458 4.340 0.000 0.000 0.274 240 L C -1.052 175.792 176.870 -0.043 0.000 1.201 240 L CA -1.090 53.658 54.840 -0.153 0.000 0.869 240 L CB -0.208 41.552 42.059 -0.498 0.000 1.123 240 L HN 0.011 nan 8.230 nan 0.000 0.484 241 P HA 0.139 nan 4.420 nan 0.000 0.271 241 P C -0.822 176.572 177.300 0.157 0.000 1.216 241 P CA -0.178 62.963 63.100 0.068 0.000 0.771 241 P CB 1.387 33.112 31.700 0.041 0.000 0.864 242 V N 2.467 122.485 119.914 0.174 0.000 2.667 242 V HA 0.774 4.894 4.120 0.000 0.000 0.308 242 V C 0.883 177.037 176.094 0.100 0.000 1.048 242 V CA -0.211 62.204 62.300 0.191 0.000 0.928 242 V CB 1.766 33.685 31.823 0.160 0.000 1.004 242 V HN 0.897 nan 8.190 nan 0.000 0.444 243 G N 1.121 109.969 108.800 0.080 0.000 3.176 243 G HA2 0.446 4.406 3.960 0.000 0.000 0.272 243 G HA3 0.446 4.406 3.960 0.000 0.000 0.272 243 G C 0.013 174.930 174.900 0.029 0.000 1.349 243 G CA -0.349 44.780 45.100 0.049 0.000 0.953 243 G HN 0.567 nan 8.290 nan 0.000 0.559 244 Q N -0.378 119.435 119.800 0.022 0.000 1.722 244 Q HA -0.281 4.059 4.340 0.000 0.000 0.373 244 Q C 2.261 178.265 176.000 0.006 0.000 1.042 244 Q CA 2.227 58.037 55.803 0.012 0.000 0.879 244 Q CB -0.395 28.351 28.738 0.013 0.000 0.975 244 Q HN 0.480 nan 8.270 nan 0.000 0.405 245 N N 0.098 118.802 118.700 0.007 0.000 2.137 245 N HA -0.091 4.649 4.740 0.000 0.000 0.190 245 N C 0.785 176.291 175.510 -0.007 0.000 1.017 245 N CA 1.516 54.567 53.050 0.002 0.000 0.859 245 N CB -0.139 38.354 38.487 0.010 0.000 1.002 245 N HN 0.508 nan 8.380 nan 0.000 0.428 246 G N -1.913 106.888 108.800 0.001 0.000 2.292 246 G HA2 -0.086 3.874 3.960 0.000 0.000 0.194 246 G HA3 -0.086 3.874 3.960 0.000 0.000 0.194 246 G C -1.254 173.692 174.900 0.077 0.000 1.329 246 G CA -0.792 44.291 45.100 -0.029 0.000 1.100 246 G HN 0.127 nan 8.290 nan 0.000 0.470 247 Y N 0.946 121.257 120.300 0.018 0.000 2.805 247 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 247 Y C 1.244 177.155 175.900 0.018 0.000 1.241 247 Y CA -0.074 58.038 58.100 0.021 0.000 1.546 247 Y CB 0.227 38.702 38.460 0.024 0.000 1.248 247 Y HN 0.196 nan 8.280 nan 0.000 0.559 248 I N 6.726 127.406 120.570 0.183 0.000 2.308 248 I HA 0.122 4.292 4.170 0.000 0.000 0.293 248 I C -0.473 175.678 176.117 0.057 0.000 1.078 248 I CA 0.267 61.622 61.300 0.091 0.000 1.292 248 I CB 0.053 38.090 38.000 0.062 0.000 1.423 248 I HN 0.365 nan 8.210 nan 0.000 0.493 249 L N 8.592 129.847 121.223 0.053 0.000 2.401 249 L HA 0.511 4.851 4.340 0.000 0.000 0.266 249 L C -2.400 174.480 176.870 0.016 0.000 0.991 249 L CA -1.862 52.995 54.840 0.028 0.000 0.818 249 L CB 2.488 44.573 42.059 0.045 0.000 1.321 249 L HN 0.352 nan 8.230 nan 0.000 0.413 250 P HA 0.171 nan 4.420 nan 0.000 0.273 250 P C 0.647 177.942 177.300 -0.008 0.000 1.428 250 P CA -0.243 62.851 63.100 -0.009 0.000 0.995 250 P CB 0.667 32.354 31.700 -0.021 0.000 1.286 251 L N 2.622 123.844 121.223 -0.002 0.000 2.131 251 L HA -0.155 4.185 4.340 0.000 0.000 0.210 251 L C 2.365 179.227 176.870 -0.013 0.000 1.092 251 L CA 1.289 56.130 54.840 0.002 0.000 0.759 251 L CB -0.513 41.551 42.059 0.008 0.000 0.903 251 L HN 0.280 nan 8.230 nan 0.000 0.435 252 I N -0.428 120.123 120.570 -0.032 0.000 2.233 252 I HA -0.231 3.939 4.170 0.000 0.000 0.243 252 I C 2.110 178.180 176.117 -0.077 0.000 1.093 252 I CA 1.005 62.271 61.300 -0.056 0.000 1.380 252 I CB -0.417 37.539 38.000 -0.073 0.000 1.067 252 I HN 0.200 nan 8.210 nan 0.000 0.413 253 D N 1.337 121.690 120.400 -0.078 0.000 2.106 253 D HA -0.177 4.463 4.640 0.000 0.000 0.191 253 D C 2.193 178.468 176.300 -0.042 0.000 0.997 253 D CA 1.477 55.424 54.000 -0.088 0.000 0.834 253 D CB -0.396 40.367 40.800 -0.060 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.408 121.625 121.223 -0.009 0.000 2.465 254 L HA -0.016 4.324 4.340 0.000 0.000 0.224 254 L C 1.710 178.602 176.870 0.038 0.000 1.145 254 L CA 0.737 55.593 54.840 0.027 0.000 0.834 254 L CB -0.241 41.838 42.059 0.033 0.000 0.944 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 S N -3.014 112.692 115.700 0.010 0.000 2.568 255 S HA 0.152 4.622 4.470 0.000 0.000 0.232 255 S C 0.565 175.161 174.600 -0.007 0.000 0.975 255 S CA -0.536 57.672 58.200 0.013 0.000 0.949 255 S CB 0.079 63.283 63.200 0.007 0.000 0.829 255 S HN 0.111 nan 8.310 nan 0.000 0.479 256 T N 2.745 117.283 114.554 -0.026 0.000 2.855 256 T HA 0.602 4.952 4.350 0.000 0.000 0.281 256 T C -0.608 174.086 174.700 -0.010 0.000 1.007 256 T CA -0.615 61.452 62.100 -0.056 0.000 1.009 256 T CB 1.406 70.169 68.868 -0.175 0.000 0.983 256 T HN 0.240 nan 8.240 nan 0.000 0.455 257 L N 2.952 124.169 121.223 -0.009 0.000 2.295 257 L HA 0.505 4.845 4.340 0.000 0.000 0.285 257 L C -1.027 175.931 176.870 0.146 0.000 1.035 257 L CA -1.130 53.686 54.840 -0.040 0.000 0.806 257 L CB 0.873 42.789 42.059 -0.239 0.000 1.214 257 L HN 0.628 nan 8.230 nan 0.000 0.426 258 Y N 4.076 124.430 120.300 0.090 0.000 2.388 258 Y HA 0.488 5.038 4.550 0.000 0.000 0.328 258 Y C -0.927 174.927 175.900 -0.076 0.000 0.963 258 Y CA -1.136 57.065 58.100 0.168 0.000 1.240 258 Y CB 0.655 39.346 38.460 0.386 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.865 124.120 118.700 -0.743 0.000 2.312 259 N HA 0.572 5.312 4.740 0.000 0.000 0.296 259 N C -1.521 173.474 175.510 -0.859 0.000 1.193 259 N CA -0.660 51.894 53.050 -0.827 0.000 0.773 259 N CB 2.368 40.362 38.487 -0.822 0.000 1.435 259 N HN 0.568 nan 8.380 nan 0.000 0.484 260 L N 0.494 121.422 121.223 -0.491 0.000 2.346 260 L HA 0.585 4.925 4.340 0.000 0.000 0.276 260 L C 0.017 176.883 176.870 -0.006 0.000 1.006 260 L CA -0.546 54.181 54.840 -0.188 0.000 0.817 260 L CB 1.715 43.651 42.059 -0.206 0.000 1.272 260 L HN 0.379 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.412 120.200 0.222 0.000 2.390 261 E HA 0.343 4.693 4.350 0.000 0.000 0.277 261 E C -1.507 175.193 176.600 0.167 0.000 0.939 261 E CA -0.819 55.713 56.400 0.220 0.000 0.769 261 E CB 3.089 33.002 29.700 0.356 0.000 1.251 261 E HN 0.669 nan 8.360 nan 0.000 0.450 262 N N -0.005 118.728 118.700 0.056 0.000 2.453 262 N HA 0.566 5.306 4.740 0.000 0.000 0.290 262 N C -1.085 174.463 175.510 0.064 0.000 1.250 262 N CA -0.610 52.402 53.050 -0.064 0.000 0.815 262 N CB 1.853 40.203 38.487 -0.228 0.000 1.381 262 N HN 0.472 nan 8.380 nan 0.000 0.510 263 S N -1.989 113.749 115.700 0.064 0.000 2.615 263 S HA 0.863 5.333 4.470 0.000 0.000 0.269 263 S C -1.655 173.012 174.600 0.112 0.000 1.161 263 S CA -0.901 57.369 58.200 0.116 0.000 0.817 263 S CB 1.099 64.409 63.200 0.184 0.000 1.131 263 S HN 1.091 nan 8.310 nan 0.000 0.467 264 A N 0.868 123.762 122.820 0.124 0.000 2.414 264 A HA 0.840 5.160 4.320 0.000 0.000 0.306 264 A C -1.156 176.516 177.584 0.147 0.000 1.054 264 A CA -0.683 51.438 52.037 0.140 0.000 0.724 264 A CB 1.606 20.689 19.000 0.138 0.000 1.267 264 A HN 0.689 nan 8.150 nan 0.000 0.418 265 Q N 0.095 120.006 119.800 0.186 0.000 2.372 265 Q HA 0.726 5.066 4.340 0.000 0.000 0.273 265 Q C -0.699 175.470 176.000 0.283 0.000 1.078 265 Q CA -0.598 55.361 55.803 0.261 0.000 0.806 265 Q CB 2.518 31.458 28.738 0.337 0.000 1.332 265 Q HN 1.084 nan 8.270 nan 0.000 0.435 266 A N -0.439 122.554 122.820 0.288 0.000 2.486 266 A HA 0.908 5.228 4.320 0.000 0.000 0.289 266 A C 0.210 177.911 177.584 0.196 0.000 1.176 266 A CA -0.136 51.971 52.037 0.117 0.000 0.757 266 A CB 1.610 20.650 19.000 0.066 0.000 1.337 266 A HN 1.004 nan 8.150 nan 0.000 0.423 267 G N -0.920 107.879 108.800 -0.001 0.000 2.155 267 G HA2 0.013 3.973 3.960 0.000 0.000 0.135 267 G HA3 0.013 3.973 3.960 0.000 0.000 0.135 267 G C -0.396 174.486 174.900 -0.029 0.000 1.023 267 G CA -0.078 45.080 45.100 0.097 0.000 0.688 267 G HN 0.781 nan 8.290 nan 0.000 0.499 268 L N 1.384 122.366 121.223 -0.403 0.000 2.397 268 L HA 0.682 5.022 4.340 0.000 0.000 0.271 268 L C 0.585 177.357 176.870 -0.163 0.000 1.148 268 L CA 0.298 54.864 54.840 -0.456 0.000 0.825 268 L CB 1.443 43.107 42.059 -0.657 0.000 1.117 268 L HN 0.162 nan 8.230 nan 0.000 0.456 269 T N 2.411 116.905 114.554 -0.100 0.000 2.916 269 T HA 0.372 4.722 4.350 0.000 0.000 0.298 269 T C -2.635 172.029 174.700 -0.059 0.000 1.031 269 T CA -1.389 60.679 62.100 -0.053 0.000 0.993 269 T CB 1.920 70.778 68.868 -0.016 0.000 1.045 269 T HN 0.214 nan 8.240 nan 0.000 0.454 270 P HA 0.054 nan 4.420 nan 0.000 0.261 270 P C 0.363 177.633 177.300 -0.050 0.000 1.173 270 P CA 0.440 63.512 63.100 -0.046 0.000 0.760 270 P CB 0.146 31.829 31.700 -0.028 0.000 0.783 271 N N -0.896 117.760 118.700 -0.072 0.000 2.753 271 N HA -0.144 4.596 4.740 0.000 0.000 0.251 271 N C -0.608 174.864 175.510 -0.063 0.000 1.097 271 N CA 0.755 53.764 53.050 -0.069 0.000 0.786 271 N CB -1.648 36.820 38.487 -0.031 0.000 1.137 271 N HN 0.186 nan 8.380 nan 0.000 0.566 272 V N 0.919 120.791 119.914 -0.069 0.000 2.555 272 V HA 0.233 4.353 4.120 0.000 0.000 0.302 272 V C 0.090 176.152 176.094 -0.052 0.000 1.038 272 V CA -0.848 61.429 62.300 -0.039 0.000 0.887 272 V CB 2.162 33.980 31.823 -0.008 0.000 0.991 272 V HN -0.053 nan 8.190 nan 0.000 0.434 273 D N 3.315 123.694 120.400 -0.034 0.000 2.434 273 D HA 0.126 4.766 4.640 0.000 0.000 0.252 273 D C -0.571 175.744 176.300 0.025 0.000 1.185 273 D CA 0.495 54.472 54.000 -0.038 0.000 0.886 273 D CB 0.417 41.217 40.800 -0.000 0.000 1.148 273 D HN 0.342 nan 8.370 nan 0.000 0.483 274 F N 3.597 123.454 119.950 -0.155 0.000 2.385 274 F HA 0.326 4.853 4.527 0.000 0.000 0.360 274 F C -0.718 175.027 175.800 -0.091 0.000 1.122 274 F CA -0.805 57.121 58.000 -0.123 0.000 1.090 274 F CB 0.809 39.708 39.000 -0.168 0.000 1.150 274 F HN -0.001 nan 8.300 nan 0.000 0.472 275 V N 6.965 126.613 119.914 -0.445 0.000 2.384 275 V HA 0.395 4.515 4.120 0.000 0.000 0.287 275 V C -0.568 175.278 176.094 -0.413 0.000 1.020 275 V CA -0.893 61.221 62.300 -0.310 0.000 0.850 275 V CB 1.417 33.138 31.823 -0.170 0.000 0.987 275 V HN 0.492 nan 8.190 nan 0.000 0.436 276 V N 5.463 125.233 119.914 -0.241 0.000 2.328 276 V HA 0.317 4.437 4.120 0.000 0.000 0.278 276 V C 0.227 176.192 176.094 -0.216 0.000 1.021 276 V CA -0.591 61.579 62.300 -0.217 0.000 0.838 276 V CB 1.085 32.845 31.823 -0.105 0.000 0.999 276 V HN 0.926 nan 8.190 nan 0.000 0.447 277 Q N 3.219 122.903 119.800 -0.194 0.000 2.352 277 Q HA 0.343 4.683 4.340 0.000 0.000 0.260 277 Q C -1.145 174.613 176.000 -0.403 0.000 0.976 277 Q CA -0.017 55.660 55.803 -0.209 0.000 0.881 277 Q CB 0.976 29.649 28.738 -0.109 0.000 1.235 277 Q HN 0.655 nan 8.270 nan 0.000 0.419 278 Y N 0.206 120.257 120.300 -0.416 0.000 2.320 278 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 278 Y C 0.480 175.940 175.900 -0.734 0.000 1.190 278 Y CA -0.567 57.153 58.100 -0.632 0.000 1.215 278 Y CB 1.084 39.134 38.460 -0.683 0.000 1.221 278 Y HN 0.669 nan 8.280 nan 0.000 0.486 279 A N 2.418 124.968 122.820 -0.450 0.000 2.272 279 A HA 0.399 4.719 4.320 0.000 0.000 0.275 279 A C -0.253 177.129 177.584 -0.338 0.000 1.096 279 A CA -0.728 50.875 52.037 -0.723 0.000 0.822 279 A CB 0.057 18.820 19.000 -0.395 0.000 1.088 279 A HN 0.876 nan 8.150 nan 0.000 0.495 280 N N -1.424 117.110 118.700 -0.277 0.000 2.447 280 N HA 0.478 5.218 4.740 0.000 0.000 0.271 280 N C 0.206 175.610 175.510 -0.176 0.000 1.226 280 N CA -0.021 52.916 53.050 -0.189 0.000 0.980 280 N CB 1.024 39.431 38.487 -0.134 0.000 1.206 280 N HN 1.418 nan 8.380 nan 0.000 0.558 281 L N -3.370 117.798 121.223 -0.090 0.000 3.121 281 L HA -0.220 4.120 4.340 0.000 0.000 0.404 281 L C -1.047 176.102 176.870 0.467 0.000 0.695 281 L CA 1.600 56.545 54.840 0.175 0.000 3.096 281 L CB -1.769 40.334 42.059 0.074 0.000 0.683 281 L HN 0.745 nan 8.230 nan 0.000 0.743 282 Y N 1.899 122.211 120.300 0.021 0.000 2.309 282 Y HA 0.481 5.031 4.550 0.000 0.000 0.327 282 Y C 0.805 176.711 175.900 0.011 0.000 1.172 282 Y CA -0.924 57.051 58.100 -0.208 0.000 1.280 282 Y CB 0.503 38.363 38.460 -1.000 0.000 1.234 282 Y HN 0.068 nan 8.280 nan 0.000 0.512 283 R N 3.860 124.456 120.500 0.160 0.000 2.280 283 R HA 0.201 4.541 4.340 0.000 0.000 0.326 283 R C -1.693 174.669 176.300 0.103 0.000 1.080 283 R CA -0.642 55.550 56.100 0.154 0.000 1.002 283 R CB 0.266 30.592 30.300 0.043 0.000 1.136 283 R HN 0.578 nan 8.270 nan 0.000 0.509 284 Y N 2.952 123.356 120.300 0.173 0.000 2.531 284 Y HA 0.033 4.583 4.550 0.000 0.000 0.347 284 Y C 1.562 177.522 175.900 0.100 0.000 1.024 284 Y CA -0.187 58.029 58.100 0.194 0.000 1.306 284 Y CB 0.606 39.191 38.460 0.208 0.000 1.149 284 Y HN 0.439 nan 8.280 nan 0.000 0.527 285 L N 1.912 123.254 121.223 0.199 0.000 2.162 285 L HA 0.029 4.369 4.340 0.000 0.000 0.205 285 L C 0.767 177.747 176.870 0.184 0.000 1.086 285 L CA 0.625 55.524 54.840 0.099 0.000 0.778 285 L CB -0.127 41.912 42.059 -0.034 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -1.966 113.904 115.700 0.284 0.000 2.570 286 S HA 0.601 5.071 4.470 0.000 0.000 0.270 286 S C -0.615 174.172 174.600 0.313 0.000 1.149 286 S CA -0.684 57.654 58.200 0.231 0.000 0.837 286 S CB 2.380 65.768 63.200 0.313 0.000 1.124 286 S HN -0.071 nan 8.310 nan 0.000 0.465 287 T N 1.976 116.626 114.554 0.159 0.000 2.881 287 T HA 0.612 4.962 4.350 0.000 0.000 0.290 287 T C -0.934 173.738 174.700 -0.047 0.000 1.000 287 T CA -0.420 61.722 62.100 0.069 0.000 0.978 287 T CB 0.882 69.831 68.868 0.134 0.000 0.997 287 T HN 0.660 nan 8.240 nan 0.000 0.443 288 I N 2.277 122.750 120.570 -0.162 0.000 2.465 288 I HA 0.711 4.881 4.170 0.000 0.000 0.291 288 I C -0.376 175.599 176.117 -0.236 0.000 1.014 288 I CA -0.979 60.281 61.300 -0.067 0.000 1.093 288 I CB 1.751 39.816 38.000 0.107 0.000 1.267 288 I HN 0.727 nan 8.210 nan 0.000 0.431 289 A N 6.363 129.106 122.820 -0.127 0.000 2.335 289 A HA 0.745 5.065 4.320 0.000 0.000 0.304 289 A C -1.100 176.590 177.584 0.177 0.000 1.118 289 A CA -0.472 51.508 52.037 -0.096 0.000 0.757 289 A CB 1.381 20.214 19.000 -0.278 0.000 1.188 289 A HN 0.394 nan 8.150 nan 0.000 0.460 290 V N 3.310 123.355 119.914 0.220 0.000 2.370 290 V HA 0.317 4.437 4.120 0.000 0.000 0.283 290 V C -0.663 175.649 176.094 0.363 0.000 1.023 290 V CA -0.389 62.087 62.300 0.293 0.000 0.857 290 V CB 1.204 33.167 31.823 0.233 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.321 125.390 119.950 0.198 0.000 2.406 291 F HA 0.369 4.896 4.527 0.000 0.000 0.358 291 F C 0.437 176.141 175.800 -0.159 0.000 1.161 291 F CA -1.854 56.175 58.000 0.048 0.000 1.185 291 F CB 0.185 39.232 39.000 0.078 0.000 1.421 291 F HN 0.607 nan 8.300 nan 0.000 0.576 292 D N 4.138 124.538 120.400 0.000 0.000 2.435 292 D HA -0.026 4.614 4.640 0.000 0.000 0.230 292 D C -0.067 175.908 176.300 -0.541 0.000 1.215 292 D CA 0.089 53.773 54.000 -0.526 0.000 0.947 292 D CB -0.312 40.429 40.800 -0.099 0.000 1.048 292 D HN 0.257 nan 8.370 nan 0.000 0.512 293 N N 2.866 120.992 118.700 -0.957 0.000 3.178 293 N HA 0.198 4.938 4.740 0.000 0.000 0.300 293 N C 0.739 175.954 175.510 -0.492 0.000 1.242 293 N CA 0.454 52.995 53.050 -0.848 0.000 1.192 293 N CB -0.466 37.325 38.487 -1.160 0.000 1.463 293 N HN 0.617 nan 8.380 nan 0.000 0.539 294 G N 0.784 109.392 108.800 -0.320 0.000 2.295 294 G HA2 -0.209 3.751 3.960 0.000 0.000 0.287 294 G HA3 -0.209 3.751 3.960 0.000 0.000 0.287 294 G C 0.966 175.741 174.900 -0.208 0.000 1.055 294 G CA 0.513 45.491 45.100 -0.203 0.000 0.922 294 G HN 1.084 nan 8.290 nan 0.000 0.503 295 G N -2.336 106.298 108.800 -0.277 0.000 2.195 295 G HA2 -0.053 3.907 3.960 0.000 0.000 0.246 295 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 295 G C 0.460 175.238 174.900 -0.203 0.000 0.984 295 G CA 0.683 45.688 45.100 -0.157 0.000 0.633 295 G HN 1.751 nan 8.290 nan 0.000 0.525 296 S N 0.114 115.562 115.700 -0.420 0.000 2.489 296 S HA 0.770 5.240 4.470 0.000 0.000 0.291 296 S C -0.823 173.386 174.600 -0.652 0.000 1.151 296 S CA -0.337 57.665 58.200 -0.331 0.000 1.082 296 S CB 0.931 63.971 63.200 -0.267 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.914 122.762 119.950 -0.170 0.000 2.445 297 F HA 0.441 4.968 4.527 0.000 0.000 0.348 297 F C 0.469 176.210 175.800 -0.099 0.000 1.125 297 F CA -0.854 57.055 58.000 -0.152 0.000 0.983 297 F CB 1.171 40.084 39.000 -0.146 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.420 120.120 118.700 -0.000 0.000 2.430 298 N HA 0.514 5.254 4.740 0.000 0.000 0.298 298 N C -0.488 175.090 175.510 0.115 0.000 1.130 298 N CA -0.707 52.364 53.050 0.035 0.000 0.894 298 N CB 2.197 40.670 38.487 -0.024 0.000 1.209 298 N HN 0.563 nan 8.380 nan 0.000 0.503 299 A N 0.521 123.404 122.820 0.106 0.000 3.037 299 A HA 0.469 4.789 4.320 0.000 0.000 0.272 299 A C 1.330 179.024 177.584 0.184 0.000 1.723 299 A CA 0.280 52.398 52.037 0.135 0.000 1.413 299 A CB -1.392 17.666 19.000 0.097 0.000 1.112 299 A HN 0.906 nan 8.150 nan 0.000 0.606 300 G N 1.129 110.103 108.800 0.289 0.000 2.257 300 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 300 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 300 G C 1.281 176.268 174.900 0.146 0.000 0.984 300 G CA 1.607 46.869 45.100 0.271 0.000 0.626 300 G HN 1.497 nan 8.290 nan 0.000 0.540 301 T N -0.729 113.892 114.554 0.111 0.000 3.007 301 T HA 0.059 4.409 4.350 0.000 0.000 0.270 301 T C 1.507 176.238 174.700 0.052 0.000 1.107 301 T CA 1.799 63.939 62.100 0.067 0.000 1.118 301 T CB -0.198 68.698 68.868 0.046 0.000 0.889 301 T HN 0.606 nan 8.240 nan 0.000 0.506 302 D N 0.409 120.852 120.400 0.070 0.000 2.368 302 D HA 0.228 4.868 4.640 0.000 0.000 0.218 302 D C 0.217 176.601 176.300 0.140 0.000 1.112 302 D CA -0.468 53.581 54.000 0.081 0.000 0.834 302 D CB -0.274 40.536 40.800 0.017 0.000 0.953 302 D HN 0.471 nan 8.370 nan 0.000 0.505 303 I N 0.422 121.031 120.570 0.065 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.642 176.709 176.117 -0.082 0.000 1.040 303 I CA -0.882 60.384 61.300 -0.057 0.000 1.068 303 I CB 2.127 40.028 38.000 -0.164 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.680 122.283 118.700 -0.162 0.000 2.197 304 N HA 0.014 4.754 4.740 0.000 0.000 0.184 304 N C -0.595 174.920 175.510 0.008 0.000 1.030 304 N CA 1.367 54.365 53.050 -0.087 0.000 0.851 304 N CB 0.290 38.682 38.487 -0.157 0.000 1.003 304 N HN 0.632 nan 8.380 nan 0.000 0.430 305 Y N -1.931 118.288 120.300 -0.135 0.000 2.741 305 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 305 Y C -1.787 173.932 175.900 -0.301 0.000 1.226 305 Y CA -1.429 56.573 58.100 -0.163 0.000 1.072 305 Y CB 0.473 38.880 38.460 -0.088 0.000 1.331 305 Y HN -0.277 nan 8.280 nan 0.000 0.453 306 L N 1.697 122.837 121.223 -0.137 0.000 2.333 306 L HA 0.929 5.269 4.340 0.000 0.000 0.263 306 L C -0.094 176.639 176.870 -0.229 0.000 1.014 306 L CA -0.542 53.973 54.840 -0.541 0.000 0.820 306 L CB 2.203 43.429 42.059 -1.388 0.000 1.352 306 L HN 0.901 nan 8.230 nan 0.000 0.421 307 S N -0.167 115.314 115.700 -0.364 0.000 2.636 307 S HA 0.576 5.046 4.470 0.000 0.000 0.266 307 S C -2.099 172.402 174.600 -0.165 0.000 1.147 307 S CA -0.629 57.556 58.200 -0.025 0.000 0.815 307 S CB 1.540 64.761 63.200 0.037 0.000 1.119 307 S HN 0.578 nan 8.310 nan 0.000 0.470 308 Q N 1.140 120.959 119.800 0.031 0.000 2.321 308 Q HA 0.557 4.897 4.340 0.000 0.000 0.270 308 Q C -0.860 175.176 176.000 0.060 0.000 1.032 308 Q CA -0.623 55.224 55.803 0.072 0.000 0.784 308 Q CB 2.386 31.217 28.738 0.154 0.000 1.264 308 Q HN 0.586 nan 8.270 nan 0.000 0.448 309 R N 0.523 121.065 120.500 0.069 0.000 2.888 309 R HA 0.554 4.894 4.340 0.000 0.000 0.264 309 R C -1.096 175.247 176.300 0.072 0.000 1.045 309 R CA -0.472 55.668 56.100 0.067 0.000 0.962 309 R CB 1.731 32.069 30.300 0.063 0.000 1.210 309 R HN 0.630 nan 8.270 nan 0.000 0.479 310 T N 1.046 115.651 114.554 0.084 0.000 2.728 310 T HA 0.471 4.821 4.350 0.000 0.000 0.296 310 T C 0.534 175.362 174.700 0.213 0.000 0.940 310 T CA -0.527 61.627 62.100 0.089 0.000 1.013 310 T CB 1.253 70.125 68.868 0.008 0.000 0.912 310 T HN 0.739 nan 8.240 nan 0.000 0.484 311 A N 3.648 126.565 122.820 0.163 0.000 2.632 311 A HA 0.059 4.379 4.320 0.000 0.000 0.231 311 A C 1.352 179.056 177.584 0.200 0.000 1.027 311 A CA 0.118 52.242 52.037 0.145 0.000 0.759 311 A CB -0.669 18.393 19.000 0.103 0.000 0.939 311 A HN 0.997 nan 8.150 nan 0.000 0.505 312 N N -1.186 117.529 118.700 0.025 0.000 2.853 312 N HA -0.221 4.519 4.740 0.000 0.000 0.239 312 N C -0.064 175.257 175.510 -0.315 0.000 0.967 312 N CA 2.529 55.470 53.050 -0.183 0.000 0.973 312 N CB -1.468 36.833 38.487 -0.309 0.000 1.104 312 N HN 0.583 nan 8.380 nan 0.000 0.602 313 F N -0.777 119.167 119.950 -0.010 0.000 2.873 313 F HA 0.652 5.179 4.527 0.000 0.000 0.308 313 F C 1.242 177.033 175.800 -0.016 0.000 1.354 313 F CA -0.281 57.711 58.000 -0.013 0.000 1.037 313 F CB 0.128 39.121 39.000 -0.012 0.000 1.860 313 F HN -0.187 nan 8.300 nan 0.000 0.479 314 S N -1.521 114.311 115.700 0.219 0.000 2.709 314 S HA 0.426 4.896 4.470 0.000 0.000 0.302 314 S C -1.879 172.778 174.600 0.095 0.000 1.127 314 S CA -0.825 57.446 58.200 0.118 0.000 0.905 314 S CB 0.932 64.169 63.200 0.062 0.000 1.151 314 S HN 0.376 nan 8.310 nan 0.000 0.510 315 D N 1.134 121.566 120.400 0.053 0.000 2.345 315 D HA 0.274 4.914 4.640 0.000 0.000 0.247 315 D C 0.999 177.312 176.300 0.022 0.000 1.108 315 D CA 0.046 54.064 54.000 0.029 0.000 0.894 315 D CB 0.972 41.770 40.800 -0.004 0.000 1.203 315 D HN 0.542 nan 8.370 nan 0.000 0.430 316 T N -1.157 113.412 114.554 0.025 0.000 3.044 316 T HA 0.042 4.392 4.350 0.000 0.000 0.250 316 T C 0.699 175.408 174.700 0.014 0.000 1.081 316 T CA -0.377 61.732 62.100 0.015 0.000 1.040 316 T CB -0.048 68.825 68.868 0.010 0.000 0.962 316 T HN 0.602 nan 8.240 nan 0.000 0.506 317 R N 0.285 120.807 120.500 0.036 0.000 2.747 317 R HA 0.305 4.645 4.340 0.000 0.000 0.200 317 R C -0.948 175.430 176.300 0.129 0.000 1.438 317 R CA -0.653 55.479 56.100 0.053 0.000 1.334 317 R CB -0.333 29.973 30.300 0.010 0.000 1.523 317 R HN 0.084 nan 8.270 nan 0.000 0.741 318 K N 3.008 123.439 120.400 0.052 0.000 2.310 318 K HA 0.323 4.643 4.320 0.000 0.000 0.290 318 K C -0.967 175.659 176.600 0.043 0.000 1.077 318 K CA -0.176 56.116 56.287 0.008 0.000 0.922 318 K CB 0.521 32.915 32.500 -0.176 0.000 1.057 318 K HN 0.453 nan 8.250 nan 0.000 0.479 319 L N 3.321 124.657 121.223 0.188 0.000 2.371 319 L HA 0.340 4.680 4.340 0.000 0.000 0.262 319 L C -0.423 176.582 176.870 0.225 0.000 1.006 319 L CA -1.368 53.601 54.840 0.215 0.000 0.818 319 L CB 2.050 44.309 42.059 0.335 0.000 1.354 319 L HN 0.745 nan 8.230 nan 0.000 0.415 320 D N 0.510 121.014 120.400 0.175 0.000 2.368 320 D HA 0.136 4.776 4.640 0.000 0.000 0.240 320 D C -2.112 174.302 176.300 0.190 0.000 1.169 320 D CA -1.153 52.943 54.000 0.160 0.000 0.906 320 D CB 0.620 41.493 40.800 0.123 0.000 1.187 320 D HN 0.194 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 1.002 178.474 177.300 0.288 0.000 1.153 321 P CA 1.531 64.736 63.100 0.175 0.000 0.858 321 P CB 0.110 31.882 31.700 0.119 0.000 0.789 322 K N -1.202 119.328 120.400 0.216 0.000 2.097 322 K HA -0.053 4.267 4.320 0.000 0.000 0.205 322 K C 1.951 178.677 176.600 0.210 0.000 1.050 322 K CA 1.596 58.004 56.287 0.202 0.000 0.938 322 K CB -0.699 31.885 32.500 0.140 0.000 0.718 322 K HN 0.156 nan 8.250 nan 0.000 0.442 323 T N 0.517 115.192 114.554 0.202 0.000 2.904 323 T HA -0.149 4.201 4.350 0.000 0.000 0.267 323 T C 1.178 176.013 174.700 0.225 0.000 1.059 323 T CA 0.644 62.849 62.100 0.174 0.000 1.137 323 T CB -0.132 68.819 68.868 0.138 0.000 0.879 323 T HN 0.430 nan 8.240 nan 0.000 0.467 324 W N 2.149 123.521 121.300 0.120 0.000 2.381 324 W HA -0.060 4.600 4.660 0.000 0.000 0.301 324 W C 2.442 179.081 176.519 0.200 0.000 1.205 324 W CA 1.213 58.650 57.345 0.153 0.000 1.285 324 W CB -0.559 29.000 29.460 0.165 0.000 1.133 324 W HN 0.288 nan 8.180 nan 0.000 0.521 325 A N 0.879 123.994 122.820 0.492 0.000 1.972 325 A HA -0.055 4.265 4.320 0.000 0.000 0.219 325 A C 2.178 179.884 177.584 0.203 0.000 1.169 325 A CA 2.453 54.713 52.037 0.371 0.000 0.635 325 A CB -1.191 18.001 19.000 0.321 0.000 0.810 325 A HN 0.285 nan 8.150 nan 0.000 0.446 326 A N -0.727 122.186 122.820 0.155 0.000 1.902 326 A HA -0.196 4.124 4.320 0.000 0.000 0.217 326 A C 2.095 179.712 177.584 0.055 0.000 1.181 326 A CA 1.694 53.785 52.037 0.090 0.000 0.623 326 A CB -0.464 18.582 19.000 0.076 0.000 0.818 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 Q N -0.443 119.367 119.800 0.017 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.116 178.134 176.000 0.030 0.000 0.977 327 Q CA 2.013 57.795 55.803 -0.034 0.000 0.850 327 Q CB -1.326 27.306 28.738 -0.175 0.000 0.901 327 Q HN 0.637 nan 8.270 nan 0.000 0.429 328 T N 1.243 115.852 114.554 0.092 0.000 2.821 328 T HA -0.074 4.276 4.350 0.000 0.000 0.267 328 T C 1.818 176.583 174.700 0.107 0.000 1.046 328 T CA 0.821 63.049 62.100 0.213 0.000 1.139 328 T CB -0.062 69.027 68.868 0.370 0.000 0.871 328 T HN 0.268 nan 8.240 nan 0.000 0.454 329 R N 0.724 121.267 120.500 0.071 0.000 2.159 329 R HA 0.016 4.356 4.340 0.000 0.000 0.237 329 R C 2.445 178.750 176.300 0.007 0.000 1.131 329 R CA 0.793 56.905 56.100 0.019 0.000 0.982 329 R CB -0.083 30.233 30.300 0.027 0.000 0.868 329 R HN 0.242 nan 8.270 nan 0.000 0.453 330 R N 0.150 120.665 120.500 0.025 0.000 2.235 330 R HA 0.016 4.356 4.340 0.000 0.000 0.213 330 R C 1.850 178.165 176.300 0.024 0.000 1.059 330 R CA 0.696 56.807 56.100 0.019 0.000 0.997 330 R CB 0.032 30.344 30.300 0.021 0.000 0.884 330 R HN 0.169 nan 8.270 nan 0.000 0.462 331 R N 0.452 120.980 120.500 0.046 0.000 2.146 331 R HA 0.152 4.492 4.340 0.000 0.000 0.206 331 R C 2.030 178.314 176.300 -0.026 0.000 1.049 331 R CA 0.772 56.906 56.100 0.058 0.000 1.029 331 R CB 0.029 30.443 30.300 0.190 0.000 0.949 331 R HN 0.314 nan 8.270 nan 0.000 0.471 332 I N -3.938 116.576 120.570 -0.093 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.484 176.506 176.117 -0.157 0.000 1.473 332 I CA 0.097 61.286 61.300 -0.184 0.000 1.124 332 I CB 0.889 38.647 38.000 -0.405 0.000 1.129 332 I HN -0.036 nan 8.210 nan 0.000 0.428 333 A N 0.256 123.017 122.820 -0.097 0.000 2.861 333 A HA -0.216 4.104 4.320 0.000 0.000 0.261 333 A C 0.644 178.179 177.584 -0.082 0.000 1.351 333 A CA 1.688 53.680 52.037 -0.075 0.000 0.904 333 A CB -2.305 16.654 19.000 -0.069 0.000 1.076 333 A HN 0.815 nan 8.150 nan 0.000 0.729 334 T N -1.870 112.617 114.554 -0.113 0.000 2.654 334 T HA 0.494 4.844 4.350 0.000 0.000 0.303 334 T C -2.140 172.481 174.700 -0.131 0.000 1.656 334 T CA 0.133 62.170 62.100 -0.105 0.000 0.971 334 T CB 0.930 69.727 68.868 -0.118 0.000 1.811 334 T HN 0.283 nan 8.240 nan 0.000 0.483 335 D N 0.608 120.950 120.400 -0.096 0.000 2.181 335 D HA 0.517 5.157 4.640 0.000 0.000 0.248 335 D C -0.253 175.964 176.300 -0.138 0.000 1.020 335 D CA -0.112 53.854 54.000 -0.057 0.000 0.891 335 D CB 0.814 41.628 40.800 0.025 0.000 1.187 335 D HN 0.330 nan 8.370 nan 0.000 0.443 336 F N 0.633 120.516 119.950 -0.111 0.000 2.399 336 F HA 0.219 4.746 4.527 0.000 0.000 0.313 336 F C -1.330 174.363 175.800 -0.179 0.000 1.202 336 F CA -1.260 56.596 58.000 -0.240 0.000 1.192 336 F CB 0.034 38.788 39.000 -0.411 0.000 1.256 336 F HN 0.079 nan 8.300 nan 0.000 0.558 337 P HA -0.005 nan 4.420 nan 0.000 0.270 337 P C -1.198 176.128 177.300 0.043 0.000 1.227 337 P CA -0.266 62.891 63.100 0.095 0.000 0.788 337 P CB 0.326 32.176 31.700 0.251 0.000 0.926 338 K N 1.100 121.536 120.400 0.059 0.000 2.530 338 K HA 0.144 4.464 4.320 0.000 0.000 0.280 338 K C 1.285 177.942 176.600 0.096 0.000 1.004 338 K CA 1.234 57.556 56.287 0.060 0.000 1.071 338 K CB -0.730 31.826 32.500 0.094 0.000 0.876 338 K HN 0.857 nan 8.250 nan 0.000 0.487 339 G N 1.176 109.982 108.800 0.010 0.000 2.179 339 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 339 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 339 G C 0.019 174.864 174.900 -0.091 0.000 0.977 339 G CA 0.040 45.209 45.100 0.116 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.042 120.735 119.914 -0.369 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.301 175.422 176.094 -0.618 0.000 1.029 340 V CA -0.767 61.320 62.300 -0.355 0.000 0.870 340 V CB 0.821 32.415 31.823 -0.382 0.000 0.984 340 V HN 0.253 nan 8.190 nan 0.000 0.451 341 Y N 4.264 124.609 120.300 0.075 0.000 2.364 341 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 341 Y C -0.485 175.601 175.900 0.311 0.000 0.975 341 Y CA -0.773 57.475 58.100 0.246 0.000 1.089 341 Y CB 1.743 40.291 38.460 0.146 0.000 1.192 341 Y HN 0.638 nan 8.280 nan 0.000 0.454 342 Y N 2.437 123.028 120.300 0.486 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.126 175.060 175.900 0.477 0.000 1.021 342 Y CA -1.802 56.485 58.100 0.311 0.000 1.079 342 Y CB 1.701 40.260 38.460 0.166 0.000 1.226 342 Y HN 0.798 nan 8.280 nan 0.000 0.460 343 C N 6.545 125.562 119.300 -0.472 0.000 2.505 343 C HA 0.366 4.826 4.460 0.000 0.000 0.342 343 C C -1.390 173.190 174.990 -0.683 0.000 1.121 343 C CA -0.700 58.099 59.018 -0.363 0.000 1.306 343 C CB -0.025 27.890 27.740 0.292 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.975 124.060 120.400 -0.524 0.000 2.274 344 D HA 0.323 4.963 4.640 0.000 0.000 0.239 344 D C 0.036 176.294 176.300 -0.069 0.000 1.104 344 D CA 0.237 54.105 54.000 -0.219 0.000 0.840 344 D CB 0.792 41.602 40.800 0.017 0.000 1.100 344 D HN 0.709 nan 8.370 nan 0.000 0.477 345 N N 3.440 122.141 118.700 0.001 0.000 2.451 345 N HA 0.101 4.841 4.740 0.000 0.000 0.271 345 N C 1.086 176.618 175.510 0.037 0.000 1.410 345 N CA -0.160 52.902 53.050 0.020 0.000 0.884 345 N CB 0.710 39.217 38.487 0.033 0.000 1.332 345 N HN 0.358 nan 8.380 nan 0.000 0.498 346 R N 0.484 121.016 120.500 0.053 0.000 2.081 346 R HA -0.045 4.295 4.340 0.000 0.000 0.235 346 R C 0.774 177.087 176.300 0.021 0.000 1.131 346 R CA 1.152 57.281 56.100 0.048 0.000 0.960 346 R CB 0.096 30.461 30.300 0.108 0.000 0.856 346 R HN 0.117 nan 8.270 nan 0.000 0.436 347 D N 0.386 120.802 120.400 0.026 0.000 2.224 347 D HA -0.041 4.599 4.640 0.000 0.000 0.205 347 D C 0.184 176.489 176.300 0.009 0.000 0.965 347 D CA 1.252 55.261 54.000 0.016 0.000 0.852 347 D CB 0.240 41.050 40.800 0.017 0.000 0.947 347 D HN 0.117 nan 8.370 nan 0.000 0.494 348 K N 0.823 121.230 120.400 0.011 0.000 2.752 348 K HA 0.287 4.607 4.320 0.000 0.000 0.199 348 K C -2.754 173.859 176.600 0.021 0.000 1.069 348 K CA -1.427 54.867 56.287 0.012 0.000 1.033 348 K CB 2.474 34.979 32.500 0.008 0.000 1.229 348 K HN -0.127 nan 8.250 nan 0.000 0.572 349 P HA -0.029 nan 4.420 nan 0.000 0.266 349 P C -0.095 177.255 177.300 0.083 0.000 1.195 349 P CA -0.192 62.941 63.100 0.056 0.000 0.768 349 P CB 0.460 32.189 31.700 0.047 0.000 0.838 350 I N 3.746 124.356 120.570 0.066 0.000 2.587 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.047 176.194 176.117 0.207 0.000 1.134 350 I CA 0.413 61.699 61.300 -0.023 0.000 1.410 350 I CB -1.163 36.578 38.000 -0.431 0.000 1.392 350 I HN 0.419 nan 8.210 nan 0.000 0.545 351 Y N 6.155 126.456 120.300 0.002 0.000 2.317 351 Y HA 0.156 4.706 4.550 0.000 0.000 0.329 351 Y C 1.119 177.020 175.900 0.002 0.000 1.101 351 Y CA -0.900 57.226 58.100 0.044 0.000 1.228 351 Y CB 1.357 39.845 38.460 0.046 0.000 1.123 351 Y HN 0.716 nan 8.280 nan 0.000 0.457 352 T N 0.932 115.353 114.554 -0.221 0.000 2.812 352 T HA -0.127 4.223 4.350 0.000 0.000 0.264 352 T C 1.809 176.316 174.700 -0.322 0.000 1.042 352 T CA 1.333 63.294 62.100 -0.232 0.000 1.140 352 T CB -0.195 68.567 68.868 -0.177 0.000 0.870 352 T HN 0.489 nan 8.240 nan 0.000 0.445 353 L N 1.022 121.998 121.223 -0.411 0.000 2.456 353 L HA -0.264 4.076 4.340 0.000 0.000 0.219 353 L C 1.269 178.031 176.870 -0.181 0.000 1.096 353 L CA 1.718 56.361 54.840 -0.330 0.000 0.836 353 L CB -1.533 40.404 42.059 -0.204 0.000 0.897 353 L HN 0.558 nan 8.230 nan 0.000 0.451 354 Q N -1.604 118.112 119.800 -0.139 0.000 2.267 354 Q HA 0.188 4.528 4.340 0.000 0.000 0.255 354 Q C -0.541 175.435 176.000 -0.039 0.000 0.923 354 Q CA -0.678 55.089 55.803 -0.060 0.000 0.925 354 Q CB 0.709 29.422 28.738 -0.041 0.000 1.195 354 Q HN 0.170 nan 8.270 nan 0.000 0.417 355 Y N 1.241 121.489 120.300 -0.087 0.000 2.745 355 Y HA 0.084 4.634 4.550 0.000 0.000 0.335 355 Y C 1.274 177.143 175.900 -0.052 0.000 1.212 355 Y CA 1.862 59.916 58.100 -0.076 0.000 1.535 355 Y CB 0.050 38.461 38.460 -0.082 0.000 1.220 355 Y HN 0.967 nan 8.280 nan 0.000 0.531 356 G N 4.002 112.622 108.800 -0.301 0.000 2.157 356 G HA2 -0.368 3.592 3.960 0.000 0.000 0.248 356 G HA3 -0.368 3.592 3.960 0.000 0.000 0.248 356 G C 0.930 175.807 174.900 -0.039 0.000 0.979 356 G CA 0.391 45.419 45.100 -0.120 0.000 0.650 356 G HN 0.652 nan 8.290 nan 0.000 0.529 357 N N -0.387 118.281 118.700 -0.052 0.000 2.223 357 N HA 0.054 4.794 4.740 0.000 0.000 0.185 357 N C 0.994 176.499 175.510 -0.009 0.000 1.016 357 N CA 1.527 54.560 53.050 -0.029 0.000 0.863 357 N CB 0.081 38.535 38.487 -0.056 0.000 0.983 357 N HN 0.489 nan 8.380 nan 0.000 0.429 358 V N -0.531 119.375 119.914 -0.014 0.000 2.628 358 V HA 0.790 4.910 4.120 0.000 0.000 0.306 358 V C 0.524 176.734 176.094 0.193 0.000 1.045 358 V CA -0.851 61.477 62.300 0.047 0.000 0.905 358 V CB 1.589 33.383 31.823 -0.049 0.000 0.997 358 V HN 0.179 nan 8.190 nan 0.000 0.436 359 G N 1.819 110.746 108.800 0.212 0.000 2.619 359 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 359 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 359 G C -1.873 173.183 174.900 0.261 0.000 1.334 359 G CA -0.614 44.599 45.100 0.187 0.000 0.934 359 G HN 0.476 nan 8.290 nan 0.000 0.476 360 F N 1.847 121.802 119.950 0.008 0.000 2.410 360 F HA 0.636 5.163 4.527 0.000 0.000 0.349 360 F C -0.217 175.564 175.800 -0.031 0.000 1.117 360 F CA -0.506 57.525 58.000 0.052 0.000 1.104 360 F CB 1.643 40.611 39.000 -0.052 0.000 1.122 360 F HN 0.271 nan 8.300 nan 0.000 0.483 361 V N 6.546 126.157 119.914 -0.505 0.000 2.513 361 V HA 0.587 4.707 4.120 0.000 0.000 0.299 361 V C -0.812 175.035 176.094 -0.413 0.000 1.035 361 V CA -0.871 61.246 62.300 -0.304 0.000 0.889 361 V CB 1.612 33.346 31.823 -0.148 0.000 0.988 361 V HN 0.561 nan 8.190 nan 0.000 0.440 362 V N 3.931 123.710 119.914 -0.224 0.000 2.482 362 V HA 0.437 4.557 4.120 0.000 0.000 0.295 362 V C -0.382 175.497 176.094 -0.357 0.000 1.026 362 V CA -0.632 61.469 62.300 -0.331 0.000 0.856 362 V CB 1.938 33.594 31.823 -0.279 0.000 1.001 362 V HN 0.896 nan 8.190 nan 0.000 0.424 363 N N 7.085 125.428 118.700 -0.595 0.000 2.546 363 N HA 0.370 5.110 4.740 0.000 0.000 0.238 363 N C -2.727 172.489 175.510 -0.490 0.000 0.984 363 N CA -1.617 51.066 53.050 -0.612 0.000 0.935 363 N CB 2.496 40.302 38.487 -1.135 0.000 1.122 363 N HN 0.333 nan 8.380 nan 0.000 0.510 364 P HA 0.144 nan 4.420 nan 0.000 0.279 364 P C 0.198 177.426 177.300 -0.121 0.000 1.239 364 P CA -0.196 62.766 63.100 -0.230 0.000 0.789 364 P CB 2.086 33.643 31.700 -0.237 0.000 0.933 365 K N 1.618 121.992 120.400 -0.044 0.000 2.128 365 K HA 0.045 4.365 4.320 0.000 0.000 0.202 365 K C 0.514 177.112 176.600 -0.003 0.000 1.050 365 K CA 1.033 57.304 56.287 -0.025 0.000 0.966 365 K CB 0.160 32.656 32.500 -0.006 0.000 0.759 365 K HN 0.646 nan 8.250 nan 0.000 0.454 366 T N -1.417 113.155 114.554 0.031 0.000 2.886 366 T HA 0.517 4.867 4.350 0.000 0.000 0.292 366 T C -0.861 173.870 174.700 0.050 0.000 1.012 366 T CA -0.926 61.183 62.100 0.015 0.000 0.982 366 T CB 2.019 70.879 68.868 -0.014 0.000 1.018 366 T HN -0.180 nan 8.240 nan 0.000 0.451 367 V N 4.158 124.083 119.914 0.018 0.000 2.443 367 V HA 0.467 4.587 4.120 0.000 0.000 0.293 367 V C -0.320 175.753 176.094 -0.034 0.000 1.021 367 V CA -1.029 61.289 62.300 0.030 0.000 0.848 367 V CB 1.319 33.150 31.823 0.013 0.000 0.998 367 V HN 0.900 nan 8.190 nan 0.000 0.424 368 N N 2.558 121.209 118.700 -0.080 0.000 2.413 368 N HA 0.305 5.045 4.740 0.000 0.000 0.266 368 N C -0.022 175.444 175.510 -0.073 0.000 1.238 368 N CA -0.654 52.340 53.050 -0.093 0.000 0.972 368 N CB 0.518 38.919 38.487 -0.143 0.000 1.210 368 N HN 0.541 nan 8.380 nan 0.000 0.547 369 Q N 1.222 120.983 119.800 -0.064 0.000 2.337 369 Q HA 0.066 4.406 4.340 0.000 0.000 0.270 369 Q C -0.093 175.875 176.000 -0.054 0.000 1.002 369 Q CA 0.368 56.142 55.803 -0.048 0.000 0.888 369 Q CB 0.095 28.811 28.738 -0.037 0.000 1.222 369 Q HN 0.471 nan 8.270 nan 0.000 0.400 370 N N -1.135 117.542 118.700 -0.038 0.000 2.776 370 N HA -0.178 4.562 4.740 0.000 0.000 0.249 370 N C -0.727 174.757 175.510 -0.044 0.000 1.111 370 N CA 0.991 54.022 53.050 -0.031 0.000 0.711 370 N CB -1.290 37.181 38.487 -0.026 0.000 1.065 370 N HN 0.676 nan 8.380 nan 0.000 0.556 371 A N 0.775 123.568 122.820 -0.045 0.000 2.351 371 A HA 0.702 5.022 4.320 0.000 0.000 0.257 371 A C 0.869 178.449 177.584 -0.006 0.000 1.087 371 A CA 0.180 52.205 52.037 -0.021 0.000 0.798 371 A CB 0.675 19.701 19.000 0.045 0.000 1.033 371 A HN 0.478 nan 8.150 nan 0.000 0.488 372 R N 0.541 121.073 120.500 0.052 0.000 2.709 372 R HA 0.574 4.914 4.340 0.000 0.000 0.270 372 R C -2.144 174.219 176.300 0.106 0.000 1.038 372 R CA -0.926 55.189 56.100 0.025 0.000 0.872 372 R CB 0.783 31.118 30.300 0.059 0.000 1.259 372 R HN 0.452 nan 8.270 nan 0.000 0.473 373 L N 2.529 123.802 121.223 0.083 0.000 2.296 373 L HA 0.485 4.825 4.340 0.000 0.000 0.286 373 L C -0.677 176.297 176.870 0.173 0.000 1.023 373 L CA -1.045 53.878 54.840 0.138 0.000 0.812 373 L CB 1.644 43.788 42.059 0.141 0.000 1.223 373 L HN 0.448 nan 8.230 nan 0.000 0.421 374 L N 4.772 126.124 121.223 0.214 0.000 2.262 374 L HA 0.420 4.760 4.340 0.000 0.000 0.288 374 L C -0.097 176.878 176.870 0.176 0.000 1.035 374 L CA -0.284 54.715 54.840 0.265 0.000 0.820 374 L CB 1.124 43.461 42.059 0.463 0.000 1.204 374 L HN 0.488 nan 8.230 nan 0.000 0.424 375 M N 2.406 122.009 119.600 0.005 0.000 2.367 375 M HA 0.548 5.028 4.480 0.000 0.000 0.339 375 M C 0.379 176.390 176.300 -0.481 0.000 1.177 375 M CA -0.380 54.741 55.300 -0.299 0.000 1.068 375 M CB 1.448 33.827 32.600 -0.369 0.000 1.602 375 M HN 0.564 nan 8.290 nan 0.000 0.457 376 G N 2.449 110.773 108.800 -0.793 0.000 2.687 376 G HA2 0.695 4.655 3.960 0.000 0.000 0.301 376 G HA3 0.695 4.655 3.960 0.000 0.000 0.301 376 G C -2.035 172.397 174.900 -0.780 0.000 1.416 376 G CA -0.285 44.137 45.100 -1.131 0.000 1.005 376 G HN 0.581 nan 8.290 nan 0.000 0.509 377 Y N 0.195 120.498 120.300 0.006 0.000 2.499 377 Y HA 0.568 5.118 4.550 0.000 0.000 0.347 377 Y C 0.283 176.417 175.900 0.391 0.000 0.987 377 Y CA -0.909 57.400 58.100 0.349 0.000 1.044 377 Y CB 2.741 41.530 38.460 0.547 0.000 1.245 377 Y HN 0.420 nan 8.280 nan 0.000 0.461 378 E N 2.373 122.882 120.200 0.516 0.000 2.176 378 E HA 0.418 4.768 4.350 0.000 0.000 0.267 378 E C -1.726 175.017 176.600 0.239 0.000 0.893 378 E CA -0.757 55.787 56.400 0.239 0.000 0.761 378 E CB 1.688 31.561 29.700 0.290 0.000 1.133 378 E HN 0.560 nan 8.360 nan 0.000 0.409 379 Y N 0.857 121.142 120.300 -0.024 0.000 2.670 379 Y HA 0.588 5.138 4.550 0.000 0.000 0.334 379 Y C -1.703 174.132 175.900 -0.108 0.000 1.185 379 Y CA -1.447 56.545 58.100 -0.180 0.000 1.053 379 Y CB 1.018 39.221 38.460 -0.429 0.000 1.298 379 Y HN 0.305 nan 8.280 nan 0.000 0.459 380 F N 0.683 120.730 119.950 0.162 0.000 2.522 380 F HA 0.733 5.260 4.527 0.000 0.000 0.324 380 F C 0.480 176.331 175.800 0.085 0.000 1.077 380 F CA -0.681 57.363 58.000 0.073 0.000 0.944 380 F CB 2.562 41.557 39.000 -0.009 0.000 1.175 380 F HN 0.876 nan 8.300 nan 0.000 0.468 381 T N 0.255 114.954 114.554 0.241 0.000 2.647 381 T HA 0.444 4.794 4.350 0.000 0.000 0.302 381 T C -1.730 173.019 174.700 0.082 0.000 1.389 381 T CA -0.546 61.644 62.100 0.149 0.000 1.037 381 T CB 1.282 70.196 68.868 0.076 0.000 1.755 381 T HN 0.635 nan 8.240 nan 0.000 0.467 382 S N 0.862 116.612 115.700 0.083 0.000 2.614 382 S HA 0.683 5.153 4.470 0.000 0.000 0.288 382 S C -1.004 173.624 174.600 0.047 0.000 1.137 382 S CA -0.907 57.329 58.200 0.060 0.000 0.992 382 S CB 1.349 64.604 63.200 0.092 0.000 1.026 382 S HN 0.728 nan 8.310 nan 0.000 0.486 383 R N 1.610 122.124 120.500 0.023 0.000 2.390 383 R HA 0.444 4.784 4.340 0.000 0.000 0.291 383 R C -0.437 175.882 176.300 0.031 0.000 1.070 383 R CA -0.300 55.815 56.100 0.025 0.000 1.014 383 R CB 0.875 31.186 30.300 0.018 0.000 1.007 383 R HN 0.650 nan 8.270 nan 0.000 0.466 384 T N 4.444 119.019 114.554 0.035 0.000 2.891 384 T HA 0.197 4.547 4.350 0.000 0.000 0.315 384 T C -0.760 173.958 174.700 0.030 0.000 1.054 384 T CA -0.426 61.694 62.100 0.034 0.000 0.958 384 T CB -0.035 68.855 68.868 0.037 0.000 1.008 384 T HN 0.581 nan 8.240 nan 0.000 0.521 385 E N 1.053 121.268 120.200 0.026 0.000 7.245 385 E HA -0.100 4.250 4.350 0.000 0.000 0.496 385 E C -1.132 175.483 176.600 0.025 0.000 0.655 385 E CA -0.540 55.874 56.400 0.024 0.000 2.065 385 E CB -0.259 29.457 29.700 0.026 0.000 0.908 385 E HN 0.266 nan 8.360 nan 0.000 0.262 386 L N 1.388 122.625 121.223 0.023 0.000 2.482 386 L HA 0.402 4.742 4.340 0.000 0.000 0.242 386 L C 0.894 177.784 176.870 0.033 0.000 1.210 386 L CA 0.027 54.882 54.840 0.025 0.000 0.819 386 L CB 0.168 42.239 42.059 0.021 0.000 1.203 386 L HN 0.488 nan 8.230 nan 0.000 0.495 387 V N 0.285 120.222 119.914 0.038 0.000 3.264 387 V HA 0.201 4.321 4.120 0.000 0.000 0.304 387 V C 0.023 176.145 176.094 0.046 0.000 1.086 387 V CA -0.626 61.703 62.300 0.048 0.000 1.090 387 V CB 1.074 32.930 31.823 0.055 0.000 1.112 387 V HN 0.809 nan 8.190 nan 0.000 0.472 388 N N 3.085 121.816 118.700 0.051 0.000 2.430 388 N HA 0.590 5.330 4.740 0.000 0.000 0.265 388 N C -0.316 175.227 175.510 0.055 0.000 1.100 388 N CA 0.382 53.460 53.050 0.046 0.000 0.961 388 N CB 1.197 39.711 38.487 0.044 0.000 1.075 388 N HN 0.961 nan 8.380 nan 0.000 0.478 389 A N 0.923 123.770 122.820 0.046 0.000 2.354 389 A HA 0.891 5.211 4.320 0.000 0.000 0.321 389 A C 0.416 178.014 177.584 0.024 0.000 1.125 389 A CA -0.542 51.525 52.037 0.050 0.000 0.799 389 A CB 1.118 20.146 19.000 0.048 0.000 1.293 389 A HN 0.569 nan 8.150 nan 0.000 0.452 390 G N 0.000 108.802 108.800 0.004 0.000 5.446 390 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 390 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 390 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 390 G HN 0.000 nan 8.290 nan 0.000 0.925