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 2gv8_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.876 176.870 0.009 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 4 P HA -0.297 nan 4.420 nan 0.000 0.233 4 P C 0.281 177.607 177.300 0.043 0.000 0.738 4 P CA 2.158 65.279 63.100 0.035 0.000 1.103 4 P CB -0.526 31.189 31.700 0.024 0.000 0.675 5 T N 1.210 115.783 114.554 0.032 0.000 2.825 5 T HA 0.218 4.900 4.350 0.553 0.000 0.270 5 T C 0.667 175.402 174.700 0.057 0.000 0.919 5 T CA 0.335 62.459 62.100 0.041 0.000 1.159 5 T CB -1.015 67.866 68.868 0.022 0.000 0.889 5 T HN 0.028 nan 8.240 nan 0.000 0.565 6 I N 4.170 124.806 120.570 0.111 0.000 2.353 6 I HA 0.353 4.855 4.170 0.553 0.000 0.293 6 I C 1.226 177.509 176.117 0.276 0.000 0.992 6 I CA -0.614 60.763 61.300 0.127 0.000 1.268 6 I CB 1.284 39.319 38.000 0.059 0.000 1.387 6 I HN 0.437 nan 8.210 nan 0.000 0.478 7 R N 3.877 124.490 120.500 0.188 0.000 2.383 7 R HA 0.270 4.942 4.340 0.553 0.000 0.205 7 R C -0.173 176.245 176.300 0.196 0.000 0.875 7 R CA 0.282 56.516 56.100 0.223 0.000 1.039 7 R CB 0.284 30.647 30.300 0.106 0.000 1.267 7 R HN 0.460 nan 8.270 nan 0.000 0.635 8 K N 1.384 121.851 120.400 0.112 0.000 2.394 8 K HA 0.523 5.174 4.320 0.553 0.000 0.260 8 K C -0.623 176.099 176.600 0.203 0.000 0.967 8 K CA -0.233 56.143 56.287 0.147 0.000 0.855 8 K CB 2.239 34.772 32.500 0.054 0.000 1.101 8 K HN -0.107 nan 8.250 nan 0.000 0.433 9 I N 2.099 122.746 120.570 0.129 0.000 2.474 9 I HA 0.424 4.926 4.170 0.553 0.000 0.294 9 I C -0.323 175.676 176.117 -0.197 0.000 1.005 9 I CA -0.935 60.302 61.300 -0.104 0.000 1.113 9 I CB 2.005 39.803 38.000 -0.337 0.000 1.289 9 I HN 0.581 nan 8.210 nan 0.000 0.436 10 A N 7.495 129.949 122.820 -0.611 0.000 2.304 10 A HA 0.804 5.456 4.320 0.553 0.000 0.323 10 A C -0.624 176.710 177.584 -0.418 0.000 1.195 10 A CA -0.447 51.078 52.037 -0.852 0.000 0.826 10 A CB 0.593 18.626 19.000 -1.612 0.000 1.184 10 A HN 0.682 nan 8.150 nan 0.000 0.496 11 I N 3.974 124.416 120.570 -0.214 0.000 2.382 11 I HA 0.239 4.741 4.170 0.553 0.000 0.286 11 I C -0.707 175.362 176.117 -0.080 0.000 1.002 11 I CA -0.587 60.622 61.300 -0.151 0.000 1.135 11 I CB 1.476 39.410 38.000 -0.111 0.000 1.288 11 I HN 0.429 nan 8.210 nan 0.000 0.448 12 I N 5.832 126.304 120.570 -0.163 0.000 2.291 12 I HA 0.487 4.989 4.170 0.553 0.000 0.292 12 I C 0.752 176.845 176.117 -0.040 0.000 1.064 12 I CA -0.103 61.123 61.300 -0.122 0.000 1.269 12 I CB -0.252 37.594 38.000 -0.256 0.000 1.418 12 I HN 0.816 nan 8.210 nan 0.000 0.485 13 G N 4.708 113.514 108.800 0.010 0.000 3.069 13 G HA2 0.186 4.478 3.960 0.553 0.000 0.686 13 G HA3 0.186 4.478 3.960 0.553 0.000 0.686 13 G C -0.369 174.539 174.900 0.013 0.000 1.161 13 G CA -0.390 44.718 45.100 0.012 0.000 0.804 13 G HN 0.931 nan 8.290 nan 0.000 0.608 14 A N 1.348 124.181 122.820 0.022 0.000 2.793 14 A HA 0.795 5.447 4.320 0.553 0.000 0.301 14 A C 1.250 178.872 177.584 0.064 0.000 1.172 14 A CA 1.091 53.147 52.037 0.031 0.000 0.973 14 A CB -0.156 18.857 19.000 0.021 0.000 1.164 14 A HN 2.114 nan 8.150 nan 0.000 0.542 15 G N -0.282 108.561 108.800 0.072 0.000 2.532 15 G HA2 0.461 4.753 3.960 0.553 0.000 0.291 15 G HA3 0.461 4.753 3.960 0.553 0.000 0.291 15 G C -1.450 173.519 174.900 0.116 0.000 1.349 15 G CA -1.296 43.872 45.100 0.114 0.000 1.038 15 G HN 0.063 nan 8.290 nan 0.000 0.518 16 P HA -0.112 nan 4.420 nan 0.000 0.217 16 P C 2.137 179.505 177.300 0.113 0.000 1.151 16 P CA 1.774 64.885 63.100 0.018 0.000 0.849 16 P CB 0.208 31.804 31.700 -0.173 0.000 0.787 17 S N -0.957 114.819 115.700 0.127 0.000 2.357 17 S HA -0.048 4.754 4.470 0.553 0.000 0.221 17 S C 2.206 176.846 174.600 0.066 0.000 1.031 17 S CA 1.448 59.719 58.200 0.119 0.000 0.982 17 S CB -1.411 61.855 63.200 0.110 0.000 0.853 17 S HN 0.251 nan 8.310 nan 0.000 0.458 18 G N 1.844 110.671 108.800 0.045 0.000 2.418 18 G HA2 -0.142 4.149 3.960 0.553 0.000 0.217 18 G HA3 -0.142 4.149 3.960 0.553 0.000 0.217 18 G C 1.347 176.247 174.900 0.001 0.000 1.158 18 G CA 0.649 45.751 45.100 0.004 0.000 0.771 18 G HN 0.410 nan 8.290 nan 0.000 0.545 19 L N -0.054 121.200 121.223 0.052 0.000 2.017 19 L HA -0.060 4.612 4.340 0.553 0.000 0.208 19 L C 2.853 179.767 176.870 0.072 0.000 1.073 19 L CA 0.779 55.663 54.840 0.072 0.000 0.745 19 L CB -0.615 41.568 42.059 0.206 0.000 0.894 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 V N -0.723 119.254 119.914 0.104 0.000 2.515 20 V HA -0.232 4.220 4.120 0.553 0.000 0.250 20 V C 2.426 178.487 176.094 -0.054 0.000 1.058 20 V CA 2.297 64.626 62.300 0.049 0.000 1.064 20 V CB -0.082 31.745 31.823 0.007 0.000 0.675 20 V HN 0.495 nan 8.190 nan 0.000 0.461 21 T N 0.542 115.055 114.554 -0.068 0.000 2.746 21 T HA -0.107 4.575 4.350 0.553 0.000 0.267 21 T C 2.007 176.579 174.700 -0.214 0.000 1.039 21 T CA 1.629 63.640 62.100 -0.148 0.000 1.142 21 T CB -0.477 68.320 68.868 -0.119 0.000 0.866 21 T HN 0.666 nan 8.240 nan 0.000 0.444 22 A N 1.989 124.699 122.820 -0.183 0.000 1.877 22 A HA -0.149 4.503 4.320 0.553 0.000 0.216 22 A C 2.253 179.654 177.584 -0.305 0.000 1.186 22 A CA 1.564 53.460 52.037 -0.235 0.000 0.620 22 A CB -0.442 18.429 19.000 -0.215 0.000 0.822 22 A HN 0.440 nan 8.150 nan 0.000 0.443 23 K N -0.344 119.880 120.400 -0.293 0.000 2.097 23 K HA -0.093 4.559 4.320 0.553 0.000 0.206 23 K C 2.277 178.560 176.600 -0.527 0.000 1.049 23 K CA 1.140 57.250 56.287 -0.296 0.000 0.933 23 K CB -0.333 32.092 32.500 -0.126 0.000 0.717 23 K HN 0.463 nan 8.250 nan 0.000 0.442 24 A N 1.548 123.797 122.820 -0.952 0.000 1.898 24 A HA -0.090 4.562 4.320 0.553 0.000 0.216 24 A C 2.167 179.443 177.584 -0.513 0.000 1.181 24 A CA 1.030 52.215 52.037 -1.421 0.000 0.620 24 A CB -0.526 17.723 19.000 -1.251 0.000 0.819 24 A HN 0.122 nan 8.150 nan 0.000 0.442 25 L N -0.662 120.387 121.223 -0.289 0.000 2.017 25 L HA -0.168 4.503 4.340 0.553 0.000 0.208 25 L C 2.521 179.462 176.870 0.118 0.000 1.073 25 L CA 1.170 56.012 54.840 0.003 0.000 0.745 25 L CB -0.571 41.414 42.059 -0.123 0.000 0.894 25 L HN 0.353 nan 8.230 nan 0.000 0.432 26 L N -0.356 120.818 121.223 -0.082 0.000 2.191 26 L HA -0.170 4.502 4.340 0.553 0.000 0.212 26 L C 2.691 179.529 176.870 -0.054 0.000 1.103 26 L CA 0.905 55.691 54.840 -0.091 0.000 0.769 26 L CB -0.648 41.246 42.059 -0.275 0.000 0.908 26 L HN 0.241 nan 8.230 nan 0.000 0.438 27 A N -0.823 121.954 122.820 -0.071 0.000 2.119 27 A HA -0.112 4.540 4.320 0.553 0.000 0.217 27 A C 2.094 179.680 177.584 0.004 0.000 1.153 27 A CA 0.916 52.950 52.037 -0.005 0.000 0.692 27 A CB -0.194 18.849 19.000 0.072 0.000 0.799 27 A HN 0.280 nan 8.150 nan 0.000 0.458 28 E N 0.130 120.325 120.200 -0.009 0.000 2.358 28 E HA -0.069 4.613 4.350 0.553 0.000 0.195 28 E C -0.040 176.479 176.600 -0.135 0.000 1.010 28 E CA 0.307 56.672 56.400 -0.059 0.000 0.856 28 E CB -0.058 29.593 29.700 -0.081 0.000 0.795 28 E HN 0.380 nan 8.360 nan 0.000 0.504 29 K N -1.023 119.312 120.400 -0.108 0.000 3.035 29 K HA -0.224 4.428 4.320 0.553 0.000 0.262 29 K C 0.482 176.963 176.600 -0.199 0.000 1.024 29 K CA 0.858 57.081 56.287 -0.106 0.000 0.748 29 K CB -2.152 30.309 32.500 -0.064 0.000 1.247 29 K HN 0.255 nan 8.250 nan 0.000 0.482 30 A N -0.921 121.651 122.820 -0.412 0.000 2.498 30 A HA 0.402 5.053 4.320 0.553 0.000 0.238 30 A C -0.060 177.140 177.584 -0.640 0.000 1.225 30 A CA -0.214 51.481 52.037 -0.571 0.000 0.978 30 A CB 0.505 19.064 19.000 -0.735 0.000 1.142 30 A HN 0.107 nan 8.150 nan 0.000 0.552 31 F N 0.293 120.247 119.950 0.006 0.000 2.492 31 F HA 0.458 5.317 4.527 0.554 0.000 0.327 31 F C 0.587 176.396 175.800 0.015 0.000 1.079 31 F CA -1.219 56.788 58.000 0.011 0.000 0.967 31 F CB 1.159 40.167 39.000 0.014 0.000 1.169 31 F HN -0.041 nan 8.300 nan 0.000 0.472 32 D N -0.140 120.379 120.400 0.198 0.000 2.271 32 D HA -0.055 4.917 4.640 0.553 0.000 0.206 32 D C 0.250 176.634 176.300 0.141 0.000 0.967 32 D CA 0.999 55.074 54.000 0.124 0.000 0.867 32 D CB 0.413 41.261 40.800 0.081 0.000 0.960 32 D HN 0.529 nan 8.370 nan 0.000 0.509 33 Q N 0.645 120.545 119.800 0.167 0.000 2.271 33 Q HA 0.426 5.098 4.340 0.553 0.000 0.268 33 Q C -2.066 174.029 176.000 0.158 0.000 1.021 33 Q CA -0.412 55.489 55.803 0.165 0.000 0.802 33 Q CB 2.443 31.263 28.738 0.136 0.000 1.282 33 Q HN -0.225 nan 8.270 nan 0.000 0.431 34 V N 3.426 123.417 119.914 0.129 0.000 2.409 34 V HA 0.474 4.925 4.120 0.553 0.000 0.290 34 V C -0.688 175.444 176.094 0.063 0.000 1.017 34 V CA -0.381 61.931 62.300 0.019 0.000 0.841 34 V CB 1.836 33.584 31.823 -0.127 0.000 1.003 34 V HN 0.828 nan 8.190 nan 0.000 0.426 35 T N 6.367 120.940 114.554 0.032 0.000 2.824 35 T HA 0.726 5.408 4.350 0.553 0.000 0.282 35 T C -0.565 174.030 174.700 -0.174 0.000 0.993 35 T CA -0.392 61.675 62.100 -0.055 0.000 0.967 35 T CB 1.489 70.342 68.868 -0.025 0.000 0.960 35 T HN 0.241 nan 8.240 nan 0.000 0.441 36 L N 3.125 124.219 121.223 -0.215 0.000 2.317 36 L HA 0.626 5.298 4.340 0.553 0.000 0.281 36 L C -0.785 175.891 176.870 -0.323 0.000 1.024 36 L CA -0.411 54.332 54.840 -0.162 0.000 0.810 36 L CB 0.814 42.822 42.059 -0.085 0.000 1.240 36 L HN 0.582 nan 8.230 nan 0.000 0.427 37 F N 1.383 121.235 119.950 -0.163 0.000 2.458 37 F HA 0.594 5.452 4.527 0.552 0.000 0.336 37 F C 0.042 175.779 175.800 -0.105 0.000 1.114 37 F CA -0.596 57.308 58.000 -0.159 0.000 0.987 37 F CB 1.910 40.785 39.000 -0.208 0.000 1.130 37 F HN 0.354 nan 8.300 nan 0.000 0.458 38 E N 2.394 122.631 120.200 0.062 0.000 2.274 38 E HA 0.311 4.993 4.350 0.553 0.000 0.269 38 E C 0.162 176.762 176.600 0.001 0.000 0.891 38 E CA -0.754 55.656 56.400 0.016 0.000 0.784 38 E CB 1.082 30.783 29.700 0.001 0.000 1.225 38 E HN 0.628 nan 8.360 nan 0.000 0.412 39 R N 3.194 123.642 120.500 -0.085 0.000 2.148 39 R HA 0.206 4.878 4.340 0.553 0.000 0.223 39 R C 0.550 176.814 176.300 -0.059 0.000 1.088 39 R CA 0.219 56.228 56.100 -0.152 0.000 0.985 39 R CB -0.053 29.907 30.300 -0.568 0.000 0.880 39 R HN 0.215 nan 8.270 nan 0.000 0.451 40 R N 0.498 120.958 120.500 -0.067 0.000 2.707 40 R HA 0.104 4.776 4.340 0.553 0.000 0.270 40 R C 1.274 177.632 176.300 0.096 0.000 1.083 40 R CA 0.316 56.472 56.100 0.093 0.000 1.182 40 R CB 0.504 30.847 30.300 0.072 0.000 1.084 40 R HN 0.326 nan 8.270 nan 0.000 0.528 41 G N -0.081 108.788 108.800 0.115 0.000 2.650 41 G HA2 -0.112 4.180 3.960 0.553 0.000 0.214 41 G HA3 -0.112 4.180 3.960 0.553 0.000 0.214 41 G C 0.018 174.958 174.900 0.066 0.000 1.136 41 G CA 0.472 45.623 45.100 0.085 0.000 0.789 41 G HN 0.572 nan 8.290 nan 0.000 0.536 42 S N -0.611 115.133 115.700 0.073 0.000 2.618 42 S HA 0.740 5.542 4.470 0.553 0.000 0.277 42 S C -3.181 171.464 174.600 0.075 0.000 1.138 42 S CA -1.407 56.835 58.200 0.070 0.000 0.844 42 S CB 2.958 66.209 63.200 0.084 0.000 1.127 42 S HN -0.026 nan 8.310 nan 0.000 0.474 43 P HA 0.574 nan 4.420 nan 0.000 0.279 43 P C 0.797 178.175 177.300 0.129 0.000 1.282 43 P CA 0.483 63.634 63.100 0.085 0.000 0.788 43 P CB 0.304 32.047 31.700 0.072 0.000 1.139 44 G N -2.449 106.443 108.800 0.153 0.000 2.184 44 G HA2 0.000 4.292 3.960 0.553 0.000 0.206 44 G HA3 0.000 4.292 3.960 0.553 0.000 0.206 44 G C 0.689 175.761 174.900 0.286 0.000 0.995 44 G CA 0.257 45.495 45.100 0.230 0.000 0.651 44 G HN 0.912 nan 8.290 nan 0.000 0.511 45 G N -0.561 108.348 108.800 0.182 0.000 2.634 45 G HA2 -0.145 4.147 3.960 0.553 0.000 0.309 45 G HA3 -0.145 4.147 3.960 0.553 0.000 0.309 45 G C 1.820 176.776 174.900 0.093 0.000 1.265 45 G CA 2.795 47.976 45.100 0.136 0.000 0.998 45 G HN 1.918 nan 8.290 nan 0.000 0.551 46 V N -3.208 116.699 119.914 -0.011 0.000 3.026 46 V HA 0.048 4.500 4.120 0.553 0.000 0.265 46 V C 1.862 177.771 176.094 -0.308 0.000 1.121 46 V CA 2.199 64.378 62.300 -0.201 0.000 1.142 46 V CB -0.852 30.751 31.823 -0.366 0.000 0.730 46 V HN 0.614 nan 8.190 nan 0.000 0.503 47 W N 1.817 123.187 121.300 0.117 0.000 3.043 47 W HA 0.393 5.370 4.660 0.528 0.000 0.435 47 W C 0.365 176.974 176.519 0.150 0.000 0.851 47 W CA -0.516 56.913 57.345 0.140 0.000 2.031 47 W CB -1.108 28.458 29.460 0.177 0.000 0.919 47 W HN 0.251 nan 8.180 nan 0.000 0.796 48 N N 0.716 119.532 118.700 0.193 0.000 2.804 48 N HA 0.038 5.110 4.740 0.553 0.000 0.251 48 N C -0.989 174.603 175.510 0.138 0.000 1.250 48 N CA -0.771 52.388 53.050 0.182 0.000 0.820 48 N CB 0.272 38.839 38.487 0.133 0.000 1.156 48 N HN 0.021 nan 8.380 nan 0.000 0.512 49 Y N 2.499 122.851 120.300 0.085 0.000 2.721 49 Y HA 0.021 4.668 4.550 0.162 0.000 0.329 49 Y C 0.257 176.189 175.900 0.054 0.000 1.211 49 Y CA -0.076 58.051 58.100 0.045 0.000 1.512 49 Y CB 0.262 38.765 38.460 0.072 0.000 1.249 49 Y HN 0.287 nan 8.280 nan 0.000 0.549 50 T N 1.826 115.927 114.554 -0.753 0.000 2.847 50 T HA 0.292 4.974 4.350 0.553 0.000 0.291 50 T C 0.771 175.062 174.700 -0.681 0.000 0.998 50 T CA -0.260 61.528 62.100 -0.521 0.000 0.967 50 T CB 1.052 69.781 68.868 -0.231 0.000 0.954 50 T HN 0.671 nan 8.240 nan 0.000 0.441 51 S N 2.400 117.835 115.700 -0.442 0.000 2.469 51 S HA -0.043 4.759 4.470 0.553 0.000 0.238 51 S C 0.971 175.479 174.600 -0.154 0.000 0.998 51 S CA 0.243 58.305 58.200 -0.231 0.000 0.957 51 S CB -0.786 62.398 63.200 -0.027 0.000 0.764 51 S HN 0.794 nan 8.310 nan 0.000 0.514 52 T N 3.622 118.090 114.554 -0.144 0.000 2.834 52 T HA 0.396 5.078 4.350 0.553 0.000 0.298 52 T C 0.074 174.728 174.700 -0.078 0.000 0.966 52 T CA -0.251 61.797 62.100 -0.087 0.000 1.141 52 T CB 0.485 69.311 68.868 -0.069 0.000 0.905 52 T HN 0.230 nan 8.240 nan 0.000 0.535 53 L N 2.097 123.295 121.223 -0.042 0.000 2.399 53 L HA 0.350 5.022 4.340 0.553 0.000 0.265 53 L C 0.959 177.829 176.870 0.000 0.000 1.089 53 L CA -0.870 53.963 54.840 -0.011 0.000 0.802 53 L CB 1.077 43.143 42.059 0.011 0.000 1.180 53 L HN 0.594 nan 8.230 nan 0.000 0.454 54 S N 1.156 116.873 115.700 0.028 0.000 2.549 54 S HA -0.051 4.751 4.470 0.553 0.000 0.286 54 S C 0.952 175.563 174.600 0.018 0.000 1.314 54 S CA -0.299 57.919 58.200 0.030 0.000 1.062 54 S CB 0.688 63.928 63.200 0.066 0.000 0.865 54 S HN 0.641 nan 8.310 nan 0.000 0.498 55 N N 2.042 120.742 118.700 0.000 0.000 2.142 55 N HA -0.079 4.993 4.740 0.553 0.000 0.186 55 N C 0.185 175.696 175.510 0.002 0.000 1.023 55 N CA 1.295 54.342 53.050 -0.004 0.000 0.852 55 N CB 0.089 38.565 38.487 -0.018 0.000 0.998 55 N HN 0.388 nan 8.380 nan 0.000 0.424 56 K N 0.265 120.668 120.400 0.005 0.000 2.575 56 K HA 0.311 4.963 4.320 0.553 0.000 0.236 56 K C -1.721 174.881 176.600 0.004 0.000 0.976 56 K CA -0.576 55.712 56.287 0.002 0.000 0.985 56 K CB 0.442 32.940 32.500 -0.005 0.000 1.198 56 K HN 0.133 nan 8.250 nan 0.000 0.464 57 L N 6.369 127.596 121.223 0.007 0.000 2.325 57 L HA 0.484 5.156 4.340 0.553 0.000 0.284 57 L C -2.172 174.673 176.870 -0.041 0.000 1.089 57 L CA -1.332 53.507 54.840 -0.002 0.000 0.836 57 L CB 0.216 42.289 42.059 0.023 0.000 1.184 57 L HN 0.510 nan 8.230 nan 0.000 0.444 58 P HA 0.117 nan 4.420 nan 0.000 0.271 58 P C -1.272 175.943 177.300 -0.142 0.000 1.226 58 P CA -0.089 62.960 63.100 -0.085 0.000 0.765 58 P CB 1.176 32.831 31.700 -0.074 0.000 0.835 59 V N 6.235 126.064 119.914 -0.142 0.000 2.447 59 V HA 0.287 4.739 4.120 0.553 0.000 0.292 59 V C -2.061 173.922 176.094 -0.186 0.000 1.021 59 V CA -1.612 60.565 62.300 -0.204 0.000 0.850 59 V CB 1.665 33.380 31.823 -0.181 0.000 1.005 59 V HN 0.495 nan 8.190 nan 0.000 0.426 60 P HA 0.421 nan 4.420 nan 0.000 0.289 60 P C -0.684 176.473 177.300 -0.239 0.000 1.299 60 P CA -0.514 62.408 63.100 -0.297 0.000 0.766 60 P CB 0.665 32.202 31.700 -0.270 0.000 1.226 61 S N -1.170 114.362 115.700 -0.279 0.000 2.775 61 S HA 0.432 5.234 4.470 0.553 0.000 0.277 61 S C -0.116 174.432 174.600 -0.087 0.000 1.156 61 S CA -0.263 57.831 58.200 -0.177 0.000 1.081 61 S CB -0.382 62.693 63.200 -0.209 0.000 1.054 61 S HN 0.514 nan 8.310 nan 0.000 0.482 62 T N 0.151 114.704 114.554 -0.002 0.000 3.087 62 T HA 0.303 4.985 4.350 0.553 0.000 0.283 62 T C 0.082 174.830 174.700 0.080 0.000 0.956 62 T CA -0.388 61.776 62.100 0.106 0.000 0.894 62 T CB -0.156 68.773 68.868 0.101 0.000 1.160 62 T HN 0.458 nan 8.240 nan 0.000 0.532 63 N N 3.380 122.104 118.700 0.041 0.000 2.437 63 N HA 0.242 5.314 4.740 0.553 0.000 0.243 63 N C -1.857 173.677 175.510 0.040 0.000 1.041 63 N CA -1.954 51.115 53.050 0.032 0.000 0.940 63 N CB 1.986 40.480 38.487 0.012 0.000 1.133 63 N HN 0.073 nan 8.380 nan 0.000 0.506 64 P HA -0.035 nan 4.420 nan 0.000 0.239 64 P C 1.330 178.644 177.300 0.024 0.000 1.184 64 P CA 0.451 63.584 63.100 0.054 0.000 0.760 64 P CB 0.619 32.355 31.700 0.061 0.000 0.884 65 I N -0.777 119.798 120.570 0.008 0.000 2.703 65 I HA -0.017 4.485 4.170 0.553 0.000 0.259 65 I C 0.816 176.921 176.117 -0.020 0.000 1.151 65 I CA -0.198 61.092 61.300 -0.017 0.000 1.470 65 I CB -0.008 37.985 38.000 -0.012 0.000 1.112 65 I HN -0.172 nan 8.210 nan 0.000 0.437 66 L N 2.285 123.507 121.223 -0.001 0.000 3.184 66 L HA -0.194 4.477 4.340 0.553 0.000 0.341 66 L C 0.113 176.985 176.870 0.003 0.000 1.112 66 L CA 1.130 55.972 54.840 0.003 0.000 0.842 66 L CB -0.390 41.676 42.059 0.012 0.000 1.260 66 L HN 0.132 nan 8.230 nan 0.000 0.573 67 T N 4.775 119.333 114.554 0.005 0.000 2.870 67 T HA 0.132 4.814 4.350 0.553 0.000 0.300 67 T C 0.403 175.129 174.700 0.043 0.000 0.989 67 T CA -0.171 61.939 62.100 0.016 0.000 1.139 67 T CB 0.123 69.003 68.868 0.020 0.000 0.920 67 T HN 0.738 nan 8.240 nan 0.000 0.537 68 T N 5.051 119.650 114.554 0.075 0.000 2.737 68 T HA 0.134 4.815 4.350 0.553 0.000 0.296 68 T C 0.268 175.046 174.700 0.129 0.000 0.922 68 T CA -0.564 61.609 62.100 0.122 0.000 1.079 68 T CB 0.323 69.302 68.868 0.186 0.000 0.892 68 T HN 0.402 nan 8.240 nan 0.000 0.514 69 E N 5.554 125.789 120.200 0.059 0.000 2.014 69 E HA 0.235 4.917 4.350 0.553 0.000 0.275 69 E C -1.933 174.605 176.600 -0.103 0.000 0.997 69 E CA -2.138 54.258 56.400 -0.007 0.000 0.804 69 E CB 0.882 30.576 29.700 -0.009 0.000 1.090 69 E HN 0.474 nan 8.360 nan 0.000 0.401 70 P HA 0.213 nan 4.420 nan 0.000 0.274 70 P C -0.123 177.015 177.300 -0.271 0.000 1.246 70 P CA -0.595 62.194 63.100 -0.518 0.000 0.795 70 P CB 0.939 31.913 31.700 -1.210 0.000 1.006 71 I N 1.206 121.642 120.570 -0.224 0.000 2.352 71 I HA 0.103 4.605 4.170 0.553 0.000 0.290 71 I C 0.633 176.679 176.117 -0.118 0.000 1.036 71 I CA -0.252 60.972 61.300 -0.127 0.000 1.336 71 I CB 0.608 38.555 38.000 -0.088 0.000 1.407 71 I HN 0.138 nan 8.210 nan 0.000 0.497 72 V N 3.213 123.078 119.914 -0.082 0.000 2.881 72 V HA 1.105 5.557 4.120 0.553 0.000 0.316 72 V C 0.066 176.140 176.094 -0.034 0.000 1.070 72 V CA -0.539 61.726 62.300 -0.058 0.000 0.976 72 V CB 1.451 33.245 31.823 -0.048 0.000 1.038 72 V HN 0.868 nan 8.190 nan 0.000 0.446 73 G N 1.206 109.993 108.800 -0.022 0.000 2.673 73 G HA2 0.648 4.940 3.960 0.553 0.000 0.292 73 G HA3 0.648 4.940 3.960 0.553 0.000 0.292 73 G C -2.212 172.686 174.900 -0.005 0.000 1.450 73 G CA -0.284 44.808 45.100 -0.012 0.000 0.837 73 G HN 0.598 nan 8.290 nan 0.000 0.505 74 P HA 0.086 nan 4.420 nan 0.000 0.225 74 P C 1.335 178.639 177.300 0.005 0.000 1.156 74 P CA 1.161 64.263 63.100 0.003 0.000 0.787 74 P CB 0.546 32.247 31.700 0.003 0.000 0.802 75 A N -0.819 122.004 122.820 0.004 0.000 2.267 75 A HA 0.574 5.226 4.320 0.553 0.000 0.213 75 A C 1.179 178.769 177.584 0.009 0.000 1.192 75 A CA 0.456 52.497 52.037 0.007 0.000 0.851 75 A CB -0.153 18.851 19.000 0.006 0.000 0.881 75 A HN 0.343 nan 8.150 nan 0.000 0.494 76 A N -1.100 121.725 122.820 0.008 0.000 2.532 76 A HA 0.665 5.317 4.320 0.553 0.000 0.290 76 A C -0.858 176.734 177.584 0.014 0.000 1.143 76 A CA -0.613 51.431 52.037 0.011 0.000 0.728 76 A CB 0.521 19.525 19.000 0.007 0.000 1.317 76 A HN 0.573 nan 8.150 nan 0.000 0.414 77 L N 1.010 122.247 121.223 0.023 0.000 2.417 77 L HA 0.493 5.165 4.340 0.553 0.000 0.268 77 L C -2.206 174.677 176.870 0.021 0.000 1.158 77 L CA -1.236 53.625 54.840 0.035 0.000 0.819 77 L CB 0.170 42.261 42.059 0.053 0.000 1.112 77 L HN 0.418 nan 8.230 nan 0.000 0.458 78 P HA 0.060 nan 4.420 nan 0.000 0.264 78 P C -1.252 176.010 177.300 -0.063 0.000 1.193 78 P CA 0.028 63.095 63.100 -0.056 0.000 0.763 78 P CB 0.569 32.233 31.700 -0.060 0.000 0.810 79 V N 5.205 125.036 119.914 -0.139 0.000 2.435 79 V HA 0.241 4.693 4.120 0.553 0.000 0.290 79 V C -0.522 175.447 176.094 -0.209 0.000 1.030 79 V CA -0.353 61.900 62.300 -0.079 0.000 0.881 79 V CB 0.708 32.504 31.823 -0.044 0.000 0.983 79 V HN 0.400 nan 8.190 nan 0.000 0.445 80 Y N 6.452 126.761 120.300 0.014 0.000 2.491 80 Y HA 0.369 5.246 4.550 0.545 0.000 0.334 80 Y C -1.790 174.110 175.900 -0.000 0.000 0.969 80 Y CA -2.666 55.443 58.100 0.015 0.000 1.241 80 Y CB 1.195 39.671 38.460 0.027 0.000 1.105 80 Y HN 0.481 nan 8.280 nan 0.000 0.503 81 P HA -0.060 nan 4.420 nan 0.000 0.265 81 P C -0.152 177.171 177.300 0.038 0.000 1.193 81 P CA 0.226 63.341 63.100 0.025 0.000 0.765 81 P CB 1.458 33.163 31.700 0.008 0.000 0.823 82 S N 3.375 119.061 115.700 -0.024 0.000 2.565 82 S HA 0.427 5.229 4.470 0.553 0.000 0.290 82 S C -1.472 173.105 174.600 -0.039 0.000 1.150 82 S CA -1.930 56.247 58.200 -0.038 0.000 1.058 82 S CB 0.843 64.000 63.200 -0.073 0.000 1.032 82 S HN 0.311 nan 8.310 nan 0.000 0.510 83 P HA 0.084 nan 4.420 nan 0.000 0.237 83 P C 0.104 177.412 177.300 0.013 0.000 1.178 83 P CA 0.203 63.327 63.100 0.041 0.000 0.766 83 P CB -0.049 31.697 31.700 0.076 0.000 0.876 84 L N 0.906 122.071 121.223 -0.097 0.000 2.490 84 L HA 0.041 4.713 4.340 0.553 0.000 0.274 84 L C 0.912 177.833 176.870 0.084 0.000 1.201 84 L CA -0.492 54.250 54.840 -0.163 0.000 0.869 84 L CB -0.368 41.570 42.059 -0.202 0.000 1.123 84 L HN 0.033 nan 8.230 nan 0.000 0.484 85 Y N 0.217 120.551 120.300 0.057 0.000 2.432 85 Y HA 0.421 5.305 4.550 0.557 0.000 0.322 85 Y C 1.270 177.108 175.900 -0.103 0.000 1.246 85 Y CA -1.284 56.817 58.100 0.000 0.000 1.268 85 Y CB 0.388 38.727 38.460 -0.202 0.000 1.276 85 Y HN 0.399 nan 8.280 nan 0.000 0.499 86 R N 0.122 120.630 120.500 0.014 0.000 2.094 86 R HA -0.183 4.489 4.340 0.553 0.000 0.239 86 R C 0.076 176.295 176.300 -0.135 0.000 1.137 86 R CA 2.359 58.314 56.100 -0.241 0.000 0.943 86 R CB -0.313 29.930 30.300 -0.095 0.000 0.850 86 R HN 0.909 nan 8.270 nan 0.000 0.433 87 D N 0.528 120.939 120.400 0.018 0.000 2.358 87 D HA 0.037 5.009 4.640 0.553 0.000 0.224 87 D C 0.112 176.433 176.300 0.035 0.000 1.123 87 D CA -0.095 53.980 54.000 0.125 0.000 0.833 87 D CB -0.063 40.837 40.800 0.166 0.000 0.946 87 D HN 0.222 nan 8.370 nan 0.000 0.505 88 L N 1.084 122.176 121.223 -0.217 0.000 2.490 88 L HA 0.001 4.673 4.340 0.553 0.000 0.274 88 L C -0.083 176.605 176.870 -0.304 0.000 1.201 88 L CA 0.496 55.124 54.840 -0.353 0.000 0.869 88 L CB 0.404 41.942 42.059 -0.868 0.000 1.123 88 L HN -0.114 nan 8.230 nan 0.000 0.484 89 Q N 2.573 122.355 119.800 -0.029 0.000 2.413 89 Q HA 0.345 5.017 4.340 0.553 0.000 0.276 89 Q C -0.477 175.623 176.000 0.167 0.000 1.099 89 Q CA -0.787 55.092 55.803 0.125 0.000 0.814 89 Q CB 2.093 31.082 28.738 0.417 0.000 1.379 89 Q HN 0.769 nan 8.270 nan 0.000 0.436 90 T N -1.577 113.088 114.554 0.185 0.000 2.855 90 T HA 0.035 4.717 4.350 0.553 0.000 0.314 90 T C 0.556 175.422 174.700 0.277 0.000 1.077 90 T CA -0.015 62.185 62.100 0.166 0.000 1.095 90 T CB 0.186 69.051 68.868 -0.006 0.000 0.987 90 T HN 0.886 nan 8.240 nan 0.000 0.546 91 N N -0.601 118.192 118.700 0.154 0.000 2.234 91 N HA 0.145 5.216 4.740 0.553 0.000 0.227 91 N C -0.400 175.103 175.510 -0.013 0.000 1.151 91 N CA -0.780 52.300 53.050 0.051 0.000 0.865 91 N CB 0.566 39.045 38.487 -0.012 0.000 1.066 91 N HN 0.761 nan 8.380 nan 0.000 0.515 92 T N -0.777 113.810 114.554 0.054 0.000 2.841 92 T HA 0.424 5.106 4.350 0.553 0.000 0.285 92 T C -3.060 171.360 174.700 -0.467 0.000 0.991 92 T CA -1.960 60.039 62.100 -0.168 0.000 0.966 92 T CB 2.419 71.147 68.868 -0.233 0.000 0.962 92 T HN -0.080 nan 8.240 nan 0.000 0.438 93 P HA 0.222 nan 4.420 nan 0.000 0.271 93 P C 1.475 178.301 177.300 -0.790 0.000 1.218 93 P CA -0.754 61.615 63.100 -1.218 0.000 0.780 93 P CB 0.960 32.060 31.700 -1.000 0.000 0.901 94 I N -0.542 119.526 120.570 -0.837 0.000 2.567 94 I HA -0.226 4.275 4.170 0.553 0.000 0.257 94 I C 1.265 177.192 176.117 -0.318 0.000 1.184 94 I CA 1.398 62.290 61.300 -0.680 0.000 1.451 94 I CB -1.008 36.505 38.000 -0.811 0.000 1.089 94 I HN 0.166 nan 8.210 nan 0.000 0.441 95 E N 0.967 120.957 120.200 -0.350 0.000 2.268 95 E HA 0.039 4.721 4.350 0.553 0.000 0.195 95 E C 0.220 176.696 176.600 -0.205 0.000 0.995 95 E CA 0.753 57.012 56.400 -0.235 0.000 0.836 95 E CB -0.008 29.529 29.700 -0.271 0.000 0.763 95 E HN 0.350 nan 8.360 nan 0.000 0.491 99 Y N -0.103 120.306 120.300 0.181 0.000 2.457 99 Y HA 0.193 5.073 4.550 0.551 0.000 0.341 99 Y C 2.424 178.374 175.900 0.084 0.000 1.240 99 Y CA 0.356 58.514 58.100 0.097 0.000 1.437 99 Y CB 0.709 39.157 38.460 -0.021 0.000 1.328 99 Y HN 0.778 nan 8.280 nan 0.000 0.588 100 C N -1.520 117.911 119.300 0.218 0.000 2.437 100 C HA -0.089 4.703 4.460 0.553 0.000 0.283 100 C C 1.013 176.057 174.990 0.090 0.000 1.424 100 C CA 0.567 59.666 59.018 0.135 0.000 1.782 100 C CB -1.254 26.552 27.740 0.109 0.000 1.833 100 C HN 0.882 nan 8.230 nan 0.000 0.532 101 D N -0.201 120.251 120.400 0.087 0.000 2.463 101 D HA 0.149 5.121 4.640 0.553 0.000 0.224 101 D C 0.247 176.596 176.300 0.081 0.000 1.174 101 D CA 0.301 54.328 54.000 0.045 0.000 0.829 101 D CB -0.552 40.227 40.800 -0.035 0.000 0.993 101 D HN 0.753 nan 8.370 nan 0.000 0.497 102 Q N 0.755 120.630 119.800 0.124 0.000 2.406 102 Q HA 0.327 4.999 4.340 0.553 0.000 0.244 102 Q C -1.306 174.747 176.000 0.087 0.000 0.884 102 Q CA -0.304 55.548 55.803 0.081 0.000 0.813 102 Q CB 1.358 30.119 28.738 0.039 0.000 1.368 102 Q HN 0.080 nan 8.270 nan 0.000 0.439 103 S N 2.216 117.939 115.700 0.038 0.000 2.707 103 S HA 0.598 5.399 4.470 0.553 0.000 0.276 103 S C -0.225 174.357 174.600 -0.029 0.000 1.179 103 S CA -0.589 57.622 58.200 0.018 0.000 0.992 103 S CB 0.563 63.804 63.200 0.067 0.000 1.030 103 S HN 0.425 nan 8.310 nan 0.000 0.554 104 F N 1.304 121.327 119.950 0.121 0.000 2.371 104 F HA 0.342 5.197 4.527 0.547 0.000 0.329 104 F C 1.277 177.117 175.800 0.067 0.000 1.107 104 F CA -0.687 57.375 58.000 0.102 0.000 1.137 104 F CB 0.711 39.697 39.000 -0.025 0.000 1.214 104 F HN 0.268 nan 8.300 nan 0.000 0.536 105 K N 2.991 123.545 120.400 0.256 0.000 2.380 105 K HA 0.128 4.779 4.320 0.553 0.000 0.267 105 K C -2.376 174.300 176.600 0.126 0.000 0.990 105 K CA -1.244 55.133 56.287 0.150 0.000 0.946 105 K CB -0.170 32.408 32.500 0.129 0.000 0.937 105 K HN 0.294 nan 8.250 nan 0.000 0.491 106 P HA -0.022 nan 4.420 nan 0.000 0.271 106 P C -0.443 176.885 177.300 0.046 0.000 1.216 106 P CA 0.261 63.394 63.100 0.054 0.000 0.776 106 P CB 0.786 32.510 31.700 0.040 0.000 0.881 107 Q N -2.058 117.758 119.800 0.027 0.000 2.459 107 Q HA -0.078 4.594 4.340 0.553 0.000 0.244 107 Q C -0.342 175.668 176.000 0.017 0.000 0.737 107 Q CA 0.868 56.683 55.803 0.020 0.000 1.243 107 Q CB -3.121 25.633 28.738 0.028 0.000 1.302 107 Q HN 0.549 nan 8.270 nan 0.000 0.740 108 T N 1.444 115.998 114.554 0.001 0.000 2.897 108 T HA 0.501 5.183 4.350 0.553 0.000 0.294 108 T C 1.143 175.788 174.700 -0.093 0.000 1.004 108 T CA -0.547 61.531 62.100 -0.036 0.000 1.106 108 T CB 0.793 69.623 68.868 -0.064 0.000 0.949 108 T HN 0.138 nan 8.240 nan 0.000 0.520 109 L N 2.796 123.979 121.223 -0.067 0.000 2.461 109 L HA 0.107 4.779 4.340 0.553 0.000 0.272 109 L C 2.218 178.902 176.870 -0.310 0.000 1.197 109 L CA -0.152 54.666 54.840 -0.036 0.000 0.836 109 L CB 0.303 42.447 42.059 0.141 0.000 1.105 109 L HN 0.793 nan 8.230 nan 0.000 0.477 110 Q N 1.926 121.460 119.800 -0.444 0.000 2.135 110 Q HA -0.132 4.540 4.340 0.553 0.000 0.204 110 Q C -0.063 175.179 176.000 -1.262 0.000 0.981 110 Q CA 1.633 56.931 55.803 -0.841 0.000 0.856 110 Q CB 0.166 28.421 28.738 -0.806 0.000 0.902 110 Q HN 0.542 nan 8.270 nan 0.000 0.425 111 F N 1.699 120.961 119.950 -1.147 0.000 2.531 111 F HA 0.397 5.254 4.527 0.549 0.000 0.333 111 F C -2.121 173.492 175.800 -0.313 0.000 1.292 111 F CA -2.622 54.927 58.000 -0.753 0.000 1.184 111 F CB 1.187 39.638 39.000 -0.914 0.000 1.426 111 F HN 0.051 nan 8.300 nan 0.000 0.559 112 P HA -0.107 nan 4.420 nan 0.000 0.270 112 P C -0.059 177.310 177.300 0.114 0.000 1.227 112 P CA 0.132 63.222 63.100 -0.016 0.000 0.788 112 P CB 0.884 32.485 31.700 -0.165 0.000 0.926 113 H N 2.109 121.233 119.070 0.091 0.000 2.679 113 H HA 0.050 4.920 4.556 0.523 0.000 0.369 113 H C 1.661 177.024 175.328 0.058 0.000 1.178 113 H CA 0.073 56.164 56.048 0.072 0.000 1.419 113 H CB 0.927 30.715 29.762 0.043 0.000 1.458 113 H HN 0.429 nan 8.280 nan 0.000 0.605 114 R N 2.212 122.484 120.500 -0.380 0.000 2.200 114 R HA -0.151 4.521 4.340 0.553 0.000 0.234 114 R C 1.297 177.750 176.300 0.254 0.000 1.127 114 R CA 1.678 57.811 56.100 0.056 0.000 0.989 114 R CB -0.647 29.630 30.300 -0.038 0.000 0.869 114 R HN 0.708 nan 8.270 nan 0.000 0.459 115 H N 0.581 119.904 119.070 0.421 0.000 2.352 115 H HA -0.067 4.773 4.556 0.475 0.000 0.299 115 H C 1.798 177.266 175.328 0.233 0.000 1.097 115 H CA 1.880 58.117 56.048 0.316 0.000 1.311 115 H CB 0.064 29.981 29.762 0.258 0.000 1.377 115 H HN 0.239 nan 8.280 nan 0.000 0.504 116 T N 1.091 115.847 114.554 0.336 0.000 2.746 116 T HA -0.120 4.562 4.350 0.553 0.000 0.267 116 T C 1.926 176.768 174.700 0.237 0.000 1.039 116 T CA 1.092 63.339 62.100 0.245 0.000 1.142 116 T CB -0.030 68.931 68.868 0.156 0.000 0.866 116 T HN 0.210 nan 8.240 nan 0.000 0.444 117 I N 1.412 122.052 120.570 0.116 0.000 2.353 117 I HA -0.062 4.440 4.170 0.553 0.000 0.248 117 I C 2.458 178.614 176.117 0.066 0.000 1.119 117 I CA 1.194 62.450 61.300 -0.072 0.000 1.417 117 I CB -1.309 36.247 38.000 -0.741 0.000 1.078 117 I HN 0.358 nan 8.210 nan 0.000 0.421 118 Q N 0.420 120.369 119.800 0.249 0.000 2.124 118 Q HA -0.247 4.425 4.340 0.553 0.000 0.202 118 Q C 2.119 178.273 176.000 0.256 0.000 0.977 118 Q CA 1.615 57.620 55.803 0.336 0.000 0.850 118 Q CB -0.084 28.892 28.738 0.397 0.000 0.901 118 Q HN 0.367 nan 8.270 nan 0.000 0.429 119 E N 0.183 120.531 120.200 0.246 0.000 2.106 119 E HA -0.198 4.484 4.350 0.553 0.000 0.192 119 E C 1.564 178.276 176.600 0.187 0.000 0.984 119 E CA 0.999 57.517 56.400 0.197 0.000 0.806 119 E CB -0.282 29.531 29.700 0.188 0.000 0.750 119 E HN 0.425 nan 8.360 nan 0.000 0.458 120 Y N 0.855 121.207 120.300 0.088 0.000 2.097 120 Y HA -0.237 4.641 4.550 0.546 0.000 0.282 120 Y C 2.184 178.109 175.900 0.042 0.000 1.152 120 Y CA 2.211 60.330 58.100 0.031 0.000 1.136 120 Y CB -0.092 38.369 38.460 0.001 0.000 0.975 120 Y HN 0.067 nan 8.280 nan 0.000 0.498 121 Q N 0.261 120.182 119.800 0.202 0.000 2.124 121 Q HA -0.221 4.451 4.340 0.553 0.000 0.202 121 Q C 2.419 178.495 176.000 0.127 0.000 0.977 121 Q CA 1.690 57.574 55.803 0.134 0.000 0.850 121 Q CB -0.471 28.351 28.738 0.140 0.000 0.901 121 Q HN 0.535 nan 8.270 nan 0.000 0.429 122 R N 0.270 120.843 120.500 0.123 0.000 2.091 122 R HA -0.128 4.544 4.340 0.553 0.000 0.238 122 R C 2.111 178.439 176.300 0.048 0.000 1.136 122 R CA 1.074 57.231 56.100 0.095 0.000 0.959 122 R CB -0.045 30.316 30.300 0.101 0.000 0.856 122 R HN 0.144 nan 8.270 nan 0.000 0.437 123 I N 0.132 120.712 120.570 0.016 0.000 2.252 123 I HA -0.257 4.245 4.170 0.553 0.000 0.245 123 I C 2.141 178.230 176.117 -0.047 0.000 1.102 123 I CA 1.218 62.498 61.300 -0.032 0.000 1.385 123 I CB -1.249 36.705 38.000 -0.078 0.000 1.064 123 I HN 0.236 nan 8.210 nan 0.000 0.414 124 Y N 1.946 122.128 120.300 -0.198 0.000 2.200 124 Y HA -0.147 4.733 4.550 0.550 0.000 0.290 124 Y C 2.580 178.413 175.900 -0.112 0.000 1.137 124 Y CA 1.788 59.772 58.100 -0.192 0.000 1.163 124 Y CB -0.183 38.160 38.460 -0.195 0.000 0.988 124 Y HN 0.109 nan 8.280 nan 0.000 0.518 125 A N -0.353 122.476 122.820 0.014 0.000 2.014 125 A HA -0.160 4.492 4.320 0.553 0.000 0.218 125 A C 2.102 179.653 177.584 -0.056 0.000 1.163 125 A CA 1.200 53.219 52.037 -0.030 0.000 0.652 125 A CB -0.779 18.256 19.000 0.059 0.000 0.808 125 A HN 0.630 nan 8.150 nan 0.000 0.449 126 Q N 0.315 120.088 119.800 -0.044 0.000 2.028 126 Q HA -0.200 4.472 4.340 0.553 0.000 0.213 126 Q C -0.743 175.234 176.000 -0.038 0.000 1.017 126 Q CA 2.954 58.737 55.803 -0.034 0.000 0.875 126 Q CB -0.826 27.892 28.738 -0.033 0.000 0.962 126 Q HN 0.543 nan 8.270 nan 0.000 0.413 127 P HA -0.137 nan 4.420 nan 0.000 0.228 127 P C 0.551 177.886 177.300 0.058 0.000 1.151 127 P CA 1.155 64.240 63.100 -0.025 0.000 0.770 127 P CB 0.031 31.692 31.700 -0.065 0.000 0.786 128 L N -1.503 119.740 121.223 0.034 0.000 2.585 128 L HA 0.124 4.795 4.340 0.553 0.000 0.226 128 L C 2.484 179.446 176.870 0.152 0.000 1.113 128 L CA -0.059 54.880 54.840 0.165 0.000 0.876 128 L CB -0.448 41.611 42.059 0.000 0.000 1.072 128 L HN -0.138 nan 8.230 nan 0.000 0.468 129 L N 1.158 122.405 121.223 0.040 0.000 2.051 129 L HA -0.179 4.493 4.340 0.553 0.000 0.214 129 L C -0.134 176.698 176.870 -0.062 0.000 1.076 129 L CA 1.624 56.460 54.840 -0.007 0.000 0.758 129 L CB -1.752 40.294 42.059 -0.022 0.000 0.890 129 L HN 0.281 nan 8.230 nan 0.000 0.433 130 P HA -0.159 nan 4.420 nan 0.000 0.228 130 P C 1.117 178.165 177.300 -0.420 0.000 1.151 130 P CA 1.388 64.301 63.100 -0.311 0.000 0.770 130 P CB -0.014 31.432 31.700 -0.423 0.000 0.786 131 F N -0.555 119.342 119.950 -0.089 0.000 2.746 131 F HA 0.247 5.104 4.527 0.551 0.000 0.297 131 F C 1.491 177.200 175.800 -0.151 0.000 1.113 131 F CA -0.074 57.862 58.000 -0.105 0.000 1.367 131 F CB -0.134 38.810 39.000 -0.094 0.000 1.111 131 F HN -0.252 nan 8.300 nan 0.000 0.590 132 I N 0.703 121.269 120.570 -0.006 0.000 2.385 132 I HA 0.191 4.693 4.170 0.553 0.000 0.294 132 I C -0.116 175.903 176.117 -0.164 0.000 0.988 132 I CA -0.675 60.569 61.300 -0.093 0.000 1.265 132 I CB 1.277 39.249 38.000 -0.046 0.000 1.388 132 I HN -0.184 nan 8.210 nan 0.000 0.480 133 K N 7.058 127.287 120.400 -0.284 0.000 2.257 133 K HA 0.456 5.108 4.320 0.553 0.000 0.270 133 K C -0.740 175.772 176.600 -0.146 0.000 1.098 133 K CA -0.369 55.754 56.287 -0.275 0.000 0.943 133 K CB 0.663 32.845 32.500 -0.530 0.000 1.316 133 K HN 0.452 nan 8.250 nan 0.000 0.447 134 L N 1.439 122.621 121.223 -0.068 0.000 2.453 134 L HA 0.195 4.867 4.340 0.553 0.000 0.261 134 L C 0.876 177.763 176.870 0.028 0.000 1.179 134 L CA -0.063 54.770 54.840 -0.012 0.000 0.813 134 L CB 0.595 42.655 42.059 0.001 0.000 1.110 134 L HN 0.797 nan 8.230 nan 0.000 0.466 135 A N 1.491 124.345 122.820 0.058 0.000 2.560 135 A HA -0.159 4.493 4.320 0.553 0.000 0.299 135 A C 0.241 177.896 177.584 0.118 0.000 1.484 135 A CA 0.944 53.041 52.037 0.101 0.000 0.749 135 A CB -2.134 16.924 19.000 0.097 0.000 1.072 135 A HN 0.678 nan 8.150 nan 0.000 0.426 136 T N 0.385 115.010 114.554 0.118 0.000 3.031 136 T HA 0.452 5.134 4.350 0.553 0.000 0.305 136 T C -0.992 173.822 174.700 0.191 0.000 0.985 136 T CA -0.248 61.963 62.100 0.185 0.000 1.008 136 T CB 1.380 70.356 68.868 0.180 0.000 1.005 136 T HN 0.486 nan 8.240 nan 0.000 0.444 137 D N 2.816 123.336 120.400 0.201 0.000 2.317 137 D HA 0.320 5.292 4.640 0.553 0.000 0.234 137 D C -0.077 176.338 176.300 0.191 0.000 1.112 137 D CA -0.394 53.700 54.000 0.157 0.000 0.840 137 D CB 1.011 41.909 40.800 0.164 0.000 1.078 137 D HN 0.183 nan 8.370 nan 0.000 0.486 138 V N 6.416 126.415 119.914 0.141 0.000 2.446 138 V HA 0.027 4.479 4.120 0.553 0.000 0.276 138 V C 1.627 177.847 176.094 0.210 0.000 1.030 138 V CA 0.036 62.386 62.300 0.083 0.000 1.033 138 V CB 0.860 32.602 31.823 -0.134 0.000 0.993 138 V HN 0.628 nan 8.190 nan 0.000 0.477 139 L N 2.880 124.204 121.223 0.170 0.000 2.162 139 L HA 0.220 4.892 4.340 0.553 0.000 0.205 139 L C 0.725 177.751 176.870 0.260 0.000 1.086 139 L CA 1.002 55.951 54.840 0.181 0.000 0.778 139 L CB 0.086 42.210 42.059 0.109 0.000 0.928 139 L HN 0.744 nan 8.230 nan 0.000 0.446 140 D N -1.796 118.718 120.400 0.189 0.000 2.653 140 D HA 0.495 5.467 4.640 0.553 0.000 0.258 140 D C -1.409 174.876 176.300 -0.025 0.000 1.252 140 D CA -0.462 53.653 54.000 0.192 0.000 0.777 140 D CB 1.736 42.624 40.800 0.146 0.000 1.339 140 D HN -0.098 nan 8.370 nan 0.000 0.422 141 I N 1.175 121.723 120.570 -0.036 0.000 2.607 141 I HA 0.493 4.995 4.170 0.553 0.000 0.290 141 I C -1.085 175.127 176.117 0.159 0.000 1.129 141 I CA -0.684 60.570 61.300 -0.077 0.000 1.042 141 I CB 2.110 39.863 38.000 -0.411 0.000 1.242 141 I HN 0.456 nan 8.210 nan 0.000 0.421 142 E N 3.968 124.346 120.200 0.297 0.000 2.380 142 E HA 0.422 5.104 4.350 0.553 0.000 0.281 142 E C -1.519 175.139 176.600 0.095 0.000 0.999 142 E CA -1.208 55.361 56.400 0.280 0.000 0.800 142 E CB 1.965 31.738 29.700 0.121 0.000 1.228 142 E HN 0.262 nan 8.360 nan 0.000 0.436 143 K N 2.053 122.246 120.400 -0.345 0.000 2.310 143 K HA 0.291 4.943 4.320 0.553 0.000 0.290 143 K C -1.234 175.172 176.600 -0.323 0.000 1.077 143 K CA -0.115 55.722 56.287 -0.751 0.000 0.922 143 K CB 0.681 32.535 32.500 -1.076 0.000 1.057 143 K HN 0.480 nan 8.250 nan 0.000 0.479 144 K N 4.104 124.365 120.400 -0.232 0.000 2.397 144 K HA 0.281 4.933 4.320 0.553 0.000 0.253 144 K C -0.858 175.664 176.600 -0.130 0.000 0.932 144 K CA -0.560 55.649 56.287 -0.129 0.000 0.795 144 K CB 0.879 33.340 32.500 -0.064 0.000 1.159 144 K HN 0.737 nan 8.250 nan 0.000 0.424 145 D N 1.350 121.686 120.400 -0.106 0.000 3.639 145 D HA -0.222 4.750 4.640 0.553 0.000 0.162 145 D C 0.721 176.950 176.300 -0.120 0.000 1.054 145 D CA 1.871 55.817 54.000 -0.090 0.000 1.085 145 D CB -0.891 39.869 40.800 -0.068 0.000 0.547 145 D HN 0.744 nan 8.370 nan 0.000 0.595 146 G N -0.717 108.021 108.800 -0.103 0.000 3.189 146 G HA2 0.437 4.729 3.960 0.553 0.000 0.225 146 G HA3 0.437 4.729 3.960 0.553 0.000 0.225 146 G C 0.020 174.837 174.900 -0.139 0.000 1.159 146 G CA 0.932 45.965 45.100 -0.112 0.000 0.763 146 G HN 0.291 nan 8.290 nan 0.000 0.549 147 S N -1.503 114.101 115.700 -0.160 0.000 2.732 147 S HA 0.601 5.403 4.470 0.553 0.000 0.293 147 S C -1.661 172.815 174.600 -0.205 0.000 1.159 147 S CA -0.784 57.335 58.200 -0.134 0.000 0.847 147 S CB 1.178 64.365 63.200 -0.021 0.000 1.169 147 S HN 0.294 nan 8.310 nan 0.000 0.501 148 W N 1.210 122.515 121.300 0.008 0.000 2.390 148 W HA 0.596 5.590 4.660 0.555 0.000 0.312 148 W C -0.823 175.729 176.519 0.054 0.000 1.123 148 W CA -0.481 56.870 57.345 0.011 0.000 1.202 148 W CB 0.880 30.327 29.460 -0.022 0.000 1.251 148 W HN 0.212 nan 8.180 nan 0.000 0.511 149 V N 5.496 125.566 119.914 0.261 0.000 2.328 149 V HA 0.229 4.681 4.120 0.553 0.000 0.278 149 V C -0.435 175.755 176.094 0.160 0.000 1.021 149 V CA -1.022 61.387 62.300 0.182 0.000 0.838 149 V CB 1.077 32.953 31.823 0.089 0.000 0.999 149 V HN 0.337 nan 8.190 nan 0.000 0.447 150 V N 5.504 125.521 119.914 0.172 0.000 2.350 150 V HA 0.539 4.991 4.120 0.553 0.000 0.276 150 V C 0.275 176.428 176.094 0.098 0.000 1.028 150 V CA 0.269 62.579 62.300 0.018 0.000 0.860 150 V CB 1.661 33.358 31.823 -0.211 0.000 0.990 150 V HN 0.898 nan 8.190 nan 0.000 0.453 151 T N 8.657 123.230 114.554 0.032 0.000 2.799 151 T HA 0.634 5.316 4.350 0.553 0.000 0.286 151 T C -0.861 173.876 174.700 0.062 0.000 0.973 151 T CA 0.134 62.238 62.100 0.007 0.000 1.035 151 T CB 0.615 69.483 68.868 -0.001 0.000 0.932 151 T HN 0.872 nan 8.240 nan 0.000 0.469 152 Y N 0.025 120.327 120.300 0.003 0.000 2.562 152 Y HA 0.765 5.647 4.550 0.553 0.000 0.345 152 Y C -0.810 175.144 175.900 0.090 0.000 1.045 152 Y CA -1.490 56.632 58.100 0.037 0.000 1.028 152 Y CB 1.688 40.179 38.460 0.053 0.000 1.297 152 Y HN 0.422 nan 8.280 nan 0.000 0.463 153 K N 1.939 122.480 120.400 0.236 0.000 2.426 153 K HA 0.570 5.222 4.320 0.553 0.000 0.254 153 K C -0.011 176.725 176.600 0.226 0.000 0.936 153 K CA -0.858 55.525 56.287 0.160 0.000 0.801 153 K CB 1.649 34.208 32.500 0.099 0.000 1.139 153 K HN 1.145 nan 8.250 nan 0.000 0.424 154 G N 1.688 110.616 108.800 0.214 0.000 2.287 154 G HA2 -0.107 4.185 3.960 0.553 0.000 0.235 154 G HA3 -0.107 4.185 3.960 0.553 0.000 0.235 154 G C 0.763 175.756 174.900 0.155 0.000 1.258 154 G CA -0.018 45.194 45.100 0.187 0.000 0.884 154 G HN 0.743 nan 8.290 nan 0.000 0.518 155 T N 0.825 115.474 114.554 0.159 0.000 2.929 155 T HA -0.073 4.609 4.350 0.553 0.000 0.271 155 T C 1.534 176.305 174.700 0.119 0.000 1.085 155 T CA 1.300 63.499 62.100 0.165 0.000 1.125 155 T CB -0.237 68.756 68.868 0.208 0.000 0.874 155 T HN 0.715 nan 8.240 nan 0.000 0.494 156 K N 1.122 121.580 120.400 0.096 0.000 2.258 156 K HA 0.480 5.132 4.320 0.553 0.000 0.264 156 K C -0.193 176.441 176.600 0.057 0.000 1.007 156 K CA -0.501 55.827 56.287 0.068 0.000 0.941 156 K CB 0.766 33.301 32.500 0.059 0.000 0.966 156 K HN 0.011 nan 8.250 nan 0.000 0.480 157 A N 1.982 124.827 122.820 0.041 0.000 2.545 157 A HA 0.358 5.010 4.320 0.553 0.000 0.253 157 A C 1.170 178.774 177.584 0.033 0.000 1.074 157 A CA 0.600 52.657 52.037 0.033 0.000 0.760 157 A CB -1.098 17.916 19.000 0.023 0.000 1.005 157 A HN 1.288 nan 8.150 nan 0.000 0.506 158 G N 2.088 110.908 108.800 0.032 0.000 2.176 158 G HA2 -0.185 4.106 3.960 0.553 0.000 0.232 158 G HA3 -0.185 4.106 3.960 0.553 0.000 0.232 158 G C 0.445 175.365 174.900 0.034 0.000 0.986 158 G CA 0.213 45.330 45.100 0.029 0.000 0.643 158 G HN 1.100 nan 8.290 nan 0.000 0.522 159 S N 2.570 118.297 115.700 0.046 0.000 2.576 159 S HA 0.542 5.344 4.470 0.553 0.000 0.276 159 S C -1.399 173.226 174.600 0.041 0.000 1.339 159 S CA -0.268 57.964 58.200 0.054 0.000 1.039 159 S CB 1.547 64.794 63.200 0.079 0.000 0.902 159 S HN 0.483 nan 8.310 nan 0.000 0.516 160 P HA 0.409 nan 4.420 nan 0.000 0.284 160 P C -0.938 176.352 177.300 -0.017 0.000 1.258 160 P CA -0.638 62.467 63.100 0.008 0.000 0.824 160 P CB 0.610 32.312 31.700 0.003 0.000 1.038 161 I N 1.245 121.792 120.570 -0.038 0.000 2.471 161 I HA 0.140 4.642 4.170 0.553 0.000 0.286 161 I C 1.233 177.247 176.117 -0.171 0.000 1.079 161 I CA 0.686 61.934 61.300 -0.086 0.000 1.398 161 I CB 0.562 38.530 38.000 -0.052 0.000 1.403 161 I HN 0.320 nan 8.210 nan 0.000 0.530 162 S N 6.110 121.585 115.700 -0.374 0.000 2.689 162 S HA 0.724 5.526 4.470 0.553 0.000 0.306 162 S C -0.798 173.444 174.600 -0.597 0.000 1.104 162 S CA -0.750 57.138 58.200 -0.520 0.000 0.973 162 S CB 1.128 63.904 63.200 -0.706 0.000 1.121 162 S HN 0.540 nan 8.310 nan 0.000 0.523 163 K N 1.340 121.544 120.400 -0.327 0.000 2.523 163 K HA 0.500 5.152 4.320 0.553 0.000 0.257 163 K C -1.925 174.739 176.600 0.107 0.000 0.932 163 K CA -0.820 55.416 56.287 -0.085 0.000 0.812 163 K CB 1.868 34.345 32.500 -0.039 0.000 1.326 163 K HN 0.570 nan 8.250 nan 0.000 0.433 164 D N 2.161 122.720 120.400 0.265 0.000 2.661 164 D HA 0.380 5.352 4.640 0.553 0.000 0.228 164 D C -0.906 175.465 176.300 0.118 0.000 1.183 164 D CA -0.491 53.626 54.000 0.196 0.000 0.844 164 D CB 2.344 43.358 40.800 0.357 0.000 1.555 164 D HN 0.436 nan 8.370 nan 0.000 0.453 165 I N -0.951 119.534 120.570 -0.142 0.000 2.493 165 I HA 0.664 5.166 4.170 0.553 0.000 0.298 165 I C -1.445 174.456 176.117 -0.359 0.000 0.998 165 I CA -0.409 60.852 61.300 -0.066 0.000 1.137 165 I CB 1.345 39.321 38.000 -0.041 0.000 1.310 165 I HN 0.232 nan 8.210 nan 0.000 0.445 166 F N 2.621 122.615 119.950 0.073 0.000 2.650 166 F HA 0.431 5.290 4.527 0.554 0.000 0.320 166 F C 0.916 176.745 175.800 0.049 0.000 1.091 166 F CA -0.710 57.311 58.000 0.034 0.000 0.962 166 F CB 1.441 40.434 39.000 -0.011 0.000 1.363 166 F HN 0.395 nan 8.300 nan 0.000 0.482 167 D N 0.588 121.087 120.400 0.166 0.000 2.305 167 D HA 0.253 5.225 4.640 0.553 0.000 0.206 167 D C 0.183 176.488 176.300 0.008 0.000 0.974 167 D CA 0.787 54.827 54.000 0.067 0.000 0.871 167 D CB 0.465 41.258 40.800 -0.010 0.000 0.947 167 D HN 0.417 nan 8.370 nan 0.000 0.516 168 A N 0.013 122.734 122.820 -0.166 0.000 2.594 168 A HA 0.583 5.234 4.320 0.553 0.000 0.295 168 A C -1.386 175.848 177.584 -0.584 0.000 1.071 168 A CA -0.565 51.126 52.037 -0.577 0.000 0.685 168 A CB 1.909 20.014 19.000 -1.492 0.000 1.285 168 A HN -0.107 nan 8.150 nan 0.000 0.405 169 V N 0.945 120.446 119.914 -0.688 0.000 2.577 169 V HA 0.673 5.125 4.120 0.553 0.000 0.303 169 V C -0.019 175.867 176.094 -0.346 0.000 1.042 169 V CA -0.460 61.475 62.300 -0.608 0.000 0.872 169 V CB 1.842 33.138 31.823 -0.878 0.000 0.998 169 V HN 0.979 nan 8.190 nan 0.000 0.423 170 S N 5.795 121.361 115.700 -0.223 0.000 2.498 170 S HA 0.629 5.431 4.470 0.553 0.000 0.324 170 S C -0.505 173.897 174.600 -0.331 0.000 1.071 170 S CA -0.520 57.577 58.200 -0.171 0.000 1.113 170 S CB 0.252 63.419 63.200 -0.055 0.000 0.976 170 S HN 0.553 nan 8.310 nan 0.000 0.462 171 I N 4.835 125.099 120.570 -0.510 0.000 2.337 171 I HA 0.269 4.771 4.170 0.553 0.000 0.291 171 I C -0.163 175.838 176.117 -0.193 0.000 1.046 171 I CA -0.437 60.596 61.300 -0.446 0.000 1.324 171 I CB 0.803 38.350 38.000 -0.753 0.000 1.409 171 I HN 0.672 nan 8.210 nan 0.000 0.494 172 C N 4.527 123.779 119.300 -0.080 0.000 2.887 172 C HA 0.113 4.905 4.460 0.553 0.000 0.240 172 C C 1.657 176.667 174.990 0.035 0.000 1.872 172 C CA -0.789 58.233 59.018 0.006 0.000 1.626 172 C CB -1.419 26.316 27.740 -0.008 0.000 3.115 172 C HN 0.802 nan 8.230 nan 0.000 0.488 173 N N 1.308 120.047 118.700 0.065 0.000 2.521 173 N HA 0.125 5.197 4.740 0.553 0.000 0.188 173 N C 0.745 176.274 175.510 0.031 0.000 1.146 173 N CA 1.126 54.217 53.050 0.068 0.000 0.893 173 N CB 0.075 38.642 38.487 0.134 0.000 0.975 173 N HN 0.716 nan 8.380 nan 0.000 0.451 174 G N 0.886 109.700 108.800 0.023 0.000 2.787 174 G HA2 -0.234 4.058 3.960 0.553 0.000 0.685 174 G HA3 -0.234 4.058 3.960 0.553 0.000 0.685 174 G C -0.321 174.492 174.900 -0.144 0.000 1.437 174 G CA -0.015 45.023 45.100 -0.103 0.000 0.872 174 G HN 0.779 nan 8.290 nan 0.000 0.566 175 H N -0.882 117.940 119.070 -0.413 0.000 2.665 175 H HA 0.359 5.250 4.556 0.557 0.000 0.248 175 H C -0.535 174.368 175.328 -0.709 0.000 1.175 175 H CA -0.272 55.418 56.048 -0.597 0.000 0.952 175 H CB 0.301 29.462 29.762 -1.002 0.000 1.883 175 H HN 0.503 nan 8.280 nan 0.000 0.623 176 Y N 0.997 121.015 120.300 -0.469 0.000 2.634 176 Y HA 0.272 5.152 4.550 0.552 0.000 0.292 176 Y C 1.227 176.761 175.900 -0.609 0.000 0.996 176 Y CA -0.706 56.863 58.100 -0.884 0.000 1.165 176 Y CB 0.838 38.699 38.460 -0.998 0.000 1.194 176 Y HN 0.402 nan 8.280 nan 0.000 0.585 177 E N -0.644 119.574 120.200 0.029 0.000 2.279 177 E HA 0.191 4.873 4.350 0.553 0.000 0.199 177 E C -0.301 176.506 176.600 0.345 0.000 0.893 177 E CA 0.373 56.882 56.400 0.182 0.000 0.978 177 E CB 0.524 30.273 29.700 0.082 0.000 0.964 177 E HN -0.026 nan 8.360 nan 0.000 0.486 178 V N 4.763 124.845 119.914 0.279 0.000 2.439 178 V HA 0.187 4.639 4.120 0.553 0.000 0.271 178 V C -2.287 173.964 176.094 0.262 0.000 1.040 178 V CA -1.296 61.132 62.300 0.213 0.000 1.002 178 V CB 0.530 32.433 31.823 0.133 0.000 1.000 178 V HN 0.227 nan 8.190 nan 0.000 0.477 179 P HA 0.122 nan 4.420 nan 0.000 0.271 179 P C -1.163 176.000 177.300 -0.229 0.000 1.218 179 P CA -0.107 62.801 63.100 -0.320 0.000 0.780 179 P CB 0.311 31.615 31.700 -0.659 0.000 0.901 180 Y N 3.540 123.606 120.300 -0.390 0.000 2.345 180 Y HA 0.580 5.462 4.550 0.552 0.000 0.331 180 Y C -1.133 174.628 175.900 -0.231 0.000 0.959 180 Y CA -0.804 57.181 58.100 -0.192 0.000 1.204 180 Y CB 0.409 38.851 38.460 -0.029 0.000 1.135 180 Y HN 0.196 nan 8.280 nan 0.000 0.477 181 I N 9.641 129.660 120.570 -0.918 0.000 2.439 181 I HA 0.350 4.852 4.170 0.553 0.000 0.285 181 I C -2.396 173.153 176.117 -0.947 0.000 1.021 181 I CA -2.343 58.376 61.300 -0.968 0.000 1.091 181 I CB 2.221 39.702 38.000 -0.866 0.000 1.242 181 I HN 0.464 nan 8.210 nan 0.000 0.439 182 P HA -0.081 nan 4.420 nan 0.000 0.266 182 P C -0.610 176.546 177.300 -0.240 0.000 1.195 182 P CA -0.129 62.731 63.100 -0.400 0.000 0.768 182 P CB 0.722 32.359 31.700 -0.105 0.000 0.838 183 N N 4.025 122.654 118.700 -0.118 0.000 2.739 183 N HA 0.058 5.130 4.740 0.553 0.000 0.266 183 N C -0.299 175.199 175.510 -0.020 0.000 1.168 183 N CA -0.141 52.858 53.050 -0.084 0.000 1.055 183 N CB -0.446 38.012 38.487 -0.048 0.000 1.393 183 N HN 0.203 nan 8.380 nan 0.000 0.514 184 I N 1.574 122.149 120.570 0.008 0.000 2.581 184 I HA 0.113 4.615 4.170 0.553 0.000 0.288 184 I C 1.051 177.222 176.117 0.089 0.000 1.047 184 I CA -0.497 60.866 61.300 0.104 0.000 1.374 184 I CB 0.560 38.737 38.000 0.296 0.000 1.423 184 I HN 0.303 nan 8.210 nan 0.000 0.549 185 K N 3.092 123.543 120.400 0.084 0.000 2.412 185 K HA 0.309 4.961 4.320 0.553 0.000 0.284 185 K C 0.956 177.619 176.600 0.105 0.000 1.046 185 K CA 0.895 57.216 56.287 0.056 0.000 0.999 185 K CB 0.114 32.623 32.500 0.015 0.000 0.941 185 K HN 0.874 nan 8.250 nan 0.000 0.474 186 G N 3.469 112.311 108.800 0.070 0.000 2.241 186 G HA2 -0.312 3.980 3.960 0.553 0.000 0.244 186 G HA3 -0.312 3.980 3.960 0.553 0.000 0.244 186 G C 0.549 175.484 174.900 0.058 0.000 0.998 186 G CA 0.269 45.427 45.100 0.096 0.000 0.621 186 G HN 0.618 nan 8.290 nan 0.000 0.519 187 L N 1.675 122.865 121.223 -0.055 0.000 1.971 187 L HA 0.003 4.674 4.340 0.553 0.000 0.215 187 L C 2.345 179.072 176.870 -0.238 0.000 1.072 187 L CA 3.258 57.816 54.840 -0.470 0.000 0.758 187 L CB -0.685 41.065 42.059 -0.516 0.000 0.889 187 L HN 0.383 nan 8.230 nan 0.000 0.433 188 D N -0.596 119.718 120.400 -0.143 0.000 2.126 188 D HA -0.307 4.665 4.640 0.553 0.000 0.190 188 D C 2.024 178.297 176.300 -0.045 0.000 1.001 188 D CA 2.058 56.001 54.000 -0.095 0.000 0.841 188 D CB -0.062 40.696 40.800 -0.070 0.000 0.949 188 D HN 0.641 nan 8.370 nan 0.000 0.446 189 E N -1.261 118.935 120.200 -0.008 0.000 2.051 189 E HA -0.210 4.472 4.350 0.553 0.000 0.192 189 E C 2.261 178.889 176.600 0.047 0.000 0.991 189 E CA 0.679 57.091 56.400 0.019 0.000 0.799 189 E CB -0.326 29.397 29.700 0.038 0.000 0.748 189 E HN 0.423 nan 8.360 nan 0.000 0.449 190 Y N 0.451 120.710 120.300 -0.068 0.000 2.256 190 Y HA -0.263 4.618 4.550 0.552 0.000 0.288 190 Y C 1.885 177.735 175.900 -0.082 0.000 1.155 190 Y CA 1.605 59.673 58.100 -0.053 0.000 1.203 190 Y CB -0.128 38.294 38.460 -0.064 0.000 0.980 190 Y HN 0.091 nan 8.280 nan 0.000 0.530 191 A N 0.119 122.963 122.820 0.040 0.000 1.898 191 A HA -0.079 4.573 4.320 0.553 0.000 0.214 191 A C 2.122 179.673 177.584 -0.056 0.000 1.183 191 A CA 1.411 53.436 52.037 -0.020 0.000 0.622 191 A CB -0.340 18.632 19.000 -0.047 0.000 0.824 191 A HN 0.459 nan 8.150 nan 0.000 0.444 192 K N -0.108 120.263 120.400 -0.048 0.000 2.296 192 K HA 0.118 4.770 4.320 0.553 0.000 0.200 192 K C 1.984 178.552 176.600 -0.052 0.000 1.048 192 K CA 0.763 57.024 56.287 -0.043 0.000 0.966 192 K CB -0.132 32.348 32.500 -0.034 0.000 0.754 192 K HN 0.416 nan 8.250 nan 0.000 0.466 193 A N 0.954 123.731 122.820 -0.072 0.000 2.016 193 A HA 0.019 4.671 4.320 0.553 0.000 0.217 193 A C 0.913 178.439 177.584 -0.097 0.000 1.162 193 A CA 0.658 52.648 52.037 -0.078 0.000 0.662 193 A CB 0.468 19.417 19.000 -0.085 0.000 0.812 193 A HN 0.043 nan 8.150 nan 0.000 0.450 194 V N 1.488 121.325 119.914 -0.130 0.000 2.454 194 V HA 0.236 4.688 4.120 0.553 0.000 0.267 194 V C -2.901 173.148 176.094 -0.075 0.000 0.993 194 V CA -1.622 60.610 62.300 -0.114 0.000 0.836 194 V CB 1.211 32.928 31.823 -0.176 0.000 1.055 194 V HN 0.130 nan 8.190 nan 0.000 0.452 195 P HA 0.245 nan 4.420 nan 0.000 0.261 195 P C 1.113 178.414 177.300 0.001 0.000 1.183 195 P CA 1.519 64.609 63.100 -0.018 0.000 0.761 195 P CB 0.652 32.343 31.700 -0.014 0.000 0.785 196 G N 2.474 111.289 108.800 0.026 0.000 2.194 196 G HA2 -0.303 3.989 3.960 0.553 0.000 0.236 196 G HA3 -0.303 3.989 3.960 0.553 0.000 0.236 196 G C 1.231 176.184 174.900 0.089 0.000 0.987 196 G CA 0.483 45.619 45.100 0.060 0.000 0.635 196 G HN 0.580 nan 8.290 nan 0.000 0.520 197 S N -1.131 114.602 115.700 0.056 0.000 2.414 197 S HA 0.430 5.232 4.470 0.553 0.000 0.227 197 S C 0.831 175.532 174.600 0.169 0.000 1.022 197 S CA 1.086 59.334 58.200 0.081 0.000 0.958 197 S CB 0.458 63.628 63.200 -0.050 0.000 0.797 197 S HN 0.979 nan 8.310 nan 0.000 0.493 198 V N 2.401 122.405 119.914 0.149 0.000 2.409 198 V HA 0.570 5.022 4.120 0.553 0.000 0.291 198 V C -0.458 175.734 176.094 0.164 0.000 1.020 198 V CA -0.679 61.734 62.300 0.188 0.000 0.848 198 V CB 1.302 33.214 31.823 0.148 0.000 0.990 198 V HN 0.385 nan 8.190 nan 0.000 0.430 199 L N 3.675 125.020 121.223 0.204 0.000 2.257 199 L HA 0.684 5.356 4.340 0.553 0.000 0.257 199 L C -0.508 176.519 176.870 0.262 0.000 1.033 199 L CA -0.815 54.147 54.840 0.204 0.000 0.835 199 L CB 2.320 44.507 42.059 0.213 0.000 1.398 199 L HN 0.639 nan 8.230 nan 0.000 0.429 200 H N -0.825 118.313 119.070 0.114 0.000 2.622 200 H HA 0.158 5.046 4.556 0.554 0.000 0.363 200 H C 0.508 175.894 175.328 0.097 0.000 1.151 200 H CA -0.051 56.049 56.048 0.086 0.000 1.184 200 H CB 2.367 32.137 29.762 0.014 0.000 1.643 200 H HN 0.751 nan 8.280 nan 0.000 0.531 201 S N 2.030 117.488 115.700 -0.404 0.000 2.402 201 S HA -0.260 4.542 4.470 0.553 0.000 0.233 201 S C 1.978 176.531 174.600 -0.078 0.000 1.030 201 S CA 1.666 59.726 58.200 -0.232 0.000 1.003 201 S CB -0.689 62.369 63.200 -0.236 0.000 0.813 201 S HN 0.648 nan 8.310 nan 0.000 0.477 202 S N 1.577 117.126 115.700 -0.251 0.000 2.500 202 S HA 0.106 4.908 4.470 0.553 0.000 0.239 202 S C 1.528 176.231 174.600 0.171 0.000 0.989 202 S CA 0.895 59.168 58.200 0.121 0.000 0.951 202 S CB -0.730 62.667 63.200 0.328 0.000 0.759 202 S HN 0.624 nan 8.310 nan 0.000 0.523 203 L N -0.541 120.786 121.223 0.173 0.000 2.616 203 L HA 0.439 5.111 4.340 0.553 0.000 0.229 203 L C 0.616 177.622 176.870 0.227 0.000 1.110 203 L CA -0.374 54.574 54.840 0.180 0.000 0.884 203 L CB -0.156 42.011 42.059 0.181 0.000 1.115 203 L HN 0.285 nan 8.230 nan 0.000 0.481 204 F N 1.438 121.454 119.950 0.110 0.000 2.529 204 F HA 0.148 5.018 4.527 0.571 0.000 0.365 204 F C 1.092 176.992 175.800 0.167 0.000 1.102 204 F CA 0.318 58.394 58.000 0.127 0.000 1.271 204 F CB 0.370 39.368 39.000 -0.004 0.000 1.120 204 F HN -0.108 nan 8.300 nan 0.000 0.579 205 R N 3.006 123.158 120.500 -0.580 0.000 4.142 205 R HA 0.185 4.857 4.340 0.553 0.000 0.135 205 R C -0.642 175.293 176.300 -0.608 0.000 0.823 205 R CA 0.030 55.891 56.100 -0.398 0.000 0.963 205 R CB -0.001 30.244 30.300 -0.092 0.000 1.474 205 R HN 0.610 nan 8.270 nan 0.000 0.460 206 E N 3.114 123.066 120.200 -0.413 0.000 2.176 206 E HA 0.247 4.928 4.350 0.553 0.000 0.267 206 E C -1.977 174.566 176.600 -0.094 0.000 0.893 206 E CA -1.800 54.454 56.400 -0.242 0.000 0.761 206 E CB 2.432 32.070 29.700 -0.103 0.000 1.133 206 E HN 0.019 nan 8.360 nan 0.000 0.409 207 P HA -0.118 nan 4.420 nan 0.000 0.223 207 P C 0.446 177.885 177.300 0.231 0.000 1.151 207 P CA 0.893 64.263 63.100 0.450 0.000 0.787 207 P CB 0.471 32.438 31.700 0.445 0.000 0.788 208 E N -0.023 120.220 120.200 0.072 0.000 2.401 208 E HA -0.121 4.561 4.350 0.553 0.000 0.199 208 E C 1.807 178.361 176.600 -0.076 0.000 1.023 208 E CA 0.371 56.783 56.400 0.021 0.000 0.859 208 E CB -1.068 28.636 29.700 0.005 0.000 0.780 208 E HN 0.185 nan 8.360 nan 0.000 0.523 209 L N -0.613 120.457 121.223 -0.254 0.000 2.201 209 L HA -0.053 4.619 4.340 0.553 0.000 0.212 209 L C 0.959 177.529 176.870 -0.499 0.000 1.105 209 L CA 1.532 56.090 54.840 -0.470 0.000 0.775 209 L CB -0.123 41.464 42.059 -0.787 0.000 0.913 209 L HN 0.030 nan 8.230 nan 0.000 0.440 210 F N -0.709 119.294 119.950 0.088 0.000 2.693 210 F HA 0.255 5.112 4.527 0.550 0.000 0.303 210 F C 0.979 176.817 175.800 0.063 0.000 1.097 210 F CA -0.630 57.416 58.000 0.077 0.000 1.330 210 F CB -1.167 37.883 39.000 0.084 0.000 1.067 210 F HN -0.108 nan 8.300 nan 0.000 0.565 211 V N -0.325 119.675 119.914 0.144 0.000 2.557 211 V HA 0.431 4.883 4.120 0.553 0.000 0.301 211 V C 1.221 177.372 176.094 0.094 0.000 1.026 211 V CA 0.088 62.453 62.300 0.109 0.000 1.137 211 V CB 0.105 31.965 31.823 0.061 0.000 0.917 211 V HN 0.648 nan 8.190 nan 0.000 0.484 212 G N 2.495 111.349 108.800 0.091 0.000 2.212 212 G HA2 -0.237 4.054 3.960 0.553 0.000 0.266 212 G HA3 -0.237 4.054 3.960 0.553 0.000 0.266 212 G C 0.078 175.035 174.900 0.095 0.000 0.978 212 G CA 0.501 45.646 45.100 0.075 0.000 0.632 212 G HN 0.940 nan 8.290 nan 0.000 0.537 213 E N 0.493 120.773 120.200 0.134 0.000 2.319 213 E HA 0.475 5.157 4.350 0.553 0.000 0.268 213 E C -0.085 176.596 176.600 0.136 0.000 1.050 213 E CA 0.057 56.546 56.400 0.148 0.000 0.878 213 E CB 1.452 31.283 29.700 0.217 0.000 1.066 213 E HN 0.175 nan 8.360 nan 0.000 0.406 214 S N 1.820 117.596 115.700 0.127 0.000 2.422 214 S HA 0.320 5.122 4.470 0.553 0.000 0.298 214 S C -0.601 174.072 174.600 0.123 0.000 1.118 214 S CA -0.677 57.603 58.200 0.134 0.000 1.083 214 S CB 0.181 63.466 63.200 0.142 0.000 0.971 214 S HN 0.282 nan 8.310 nan 0.000 0.478 215 V N 5.680 125.650 119.914 0.093 0.000 2.715 215 V HA 0.614 5.066 4.120 0.553 0.000 0.310 215 V C -0.540 175.583 176.094 0.049 0.000 1.054 215 V CA -0.999 61.315 62.300 0.022 0.000 0.928 215 V CB 1.662 33.409 31.823 -0.126 0.000 1.007 215 V HN 0.819 nan 8.190 nan 0.000 0.437 216 L N 4.852 126.075 121.223 -0.001 0.000 2.316 216 L HA 0.643 5.315 4.340 0.553 0.000 0.280 216 L C -0.592 176.207 176.870 -0.119 0.000 1.006 216 L CA -0.002 54.827 54.840 -0.018 0.000 0.836 216 L CB 1.534 43.565 42.059 -0.048 0.000 1.221 216 L HN 0.456 nan 8.230 nan 0.000 0.418 217 V N 6.099 125.931 119.914 -0.137 0.000 2.406 217 V HA 0.343 4.795 4.120 0.553 0.000 0.272 217 V C -0.006 175.973 176.094 -0.191 0.000 1.043 217 V CA -0.525 61.660 62.300 -0.192 0.000 0.915 217 V CB 1.433 33.137 31.823 -0.198 0.000 0.988 217 V HN 0.512 nan 8.190 nan 0.000 0.466 218 V N 5.377 125.136 119.914 -0.259 0.000 2.333 218 V HA 0.913 5.365 4.120 0.553 0.000 0.274 218 V C 0.594 176.600 176.094 -0.147 0.000 1.028 218 V CA 0.704 62.841 62.300 -0.271 0.000 0.851 218 V CB 0.654 32.130 31.823 -0.579 0.000 1.000 218 V HN 1.214 nan 8.190 nan 0.000 0.456 219 G N 3.653 112.402 108.800 -0.085 0.000 2.359 219 G HA2 0.432 4.724 3.960 0.553 0.000 0.314 219 G HA3 0.432 4.724 3.960 0.553 0.000 0.314 219 G C -0.043 174.831 174.900 -0.043 0.000 1.364 219 G CA -0.082 45.002 45.100 -0.026 0.000 0.978 219 G HN 1.002 nan 8.290 nan 0.000 0.615 220 G N -1.108 107.677 108.800 -0.026 0.000 4.385 220 G HA2 0.741 5.033 3.960 0.553 0.000 0.283 220 G HA3 0.741 5.033 3.960 0.553 0.000 0.283 220 G C 0.393 175.254 174.900 -0.066 0.000 1.020 220 G CA 1.534 46.602 45.100 -0.054 0.000 0.790 220 G HN 1.703 nan 8.290 nan 0.000 0.420 221 A N 0.423 123.221 122.820 -0.038 0.000 2.869 221 A HA 0.781 5.433 4.320 0.553 0.000 0.244 221 A C 2.156 179.714 177.584 -0.044 0.000 1.374 221 A CA 0.808 52.816 52.037 -0.048 0.000 0.913 221 A CB 0.072 19.096 19.000 0.039 0.000 1.589 221 A HN 0.757 nan 8.150 nan 0.000 0.485 222 S N -0.293 115.405 115.700 -0.004 0.000 2.374 222 S HA -0.175 4.627 4.470 0.553 0.000 0.227 222 S C 1.917 176.558 174.600 0.068 0.000 1.037 222 S CA 2.317 60.560 58.200 0.071 0.000 1.024 222 S CB -0.858 62.475 63.200 0.220 0.000 0.861 222 S HN 0.593 nan 8.310 nan 0.000 0.456 223 S N 2.129 117.866 115.700 0.061 0.000 2.356 223 S HA 0.086 4.888 4.470 0.553 0.000 0.223 223 S C 2.385 176.954 174.600 -0.052 0.000 1.032 223 S CA 1.098 59.320 58.200 0.037 0.000 1.005 223 S CB -0.934 62.286 63.200 0.033 0.000 0.867 223 S HN 0.809 nan 8.310 nan 0.000 0.449 224 A N 2.666 125.450 122.820 -0.060 0.000 1.858 224 A HA -0.154 4.498 4.320 0.553 0.000 0.216 224 A C 1.909 179.418 177.584 -0.126 0.000 1.190 224 A CA 1.670 53.642 52.037 -0.108 0.000 0.617 224 A CB -0.782 18.166 19.000 -0.085 0.000 0.827 224 A HN 0.478 nan 8.150 nan 0.000 0.443 225 N N 0.341 118.982 118.700 -0.098 0.000 2.166 225 N HA -0.127 4.945 4.740 0.553 0.000 0.186 225 N C 1.300 176.738 175.510 -0.121 0.000 1.019 225 N CA 1.400 54.385 53.050 -0.109 0.000 0.856 225 N CB -0.466 37.965 38.487 -0.093 0.000 0.993 225 N HN 0.473 nan 8.380 nan 0.000 0.426 226 D N 0.543 120.897 120.400 -0.077 0.000 2.117 226 D HA -0.062 4.910 4.640 0.553 0.000 0.198 226 D C 2.028 178.275 176.300 -0.089 0.000 0.982 226 D CA 0.380 54.348 54.000 -0.053 0.000 0.828 226 D CB 0.092 40.972 40.800 0.135 0.000 0.967 226 D HN 0.066 nan 8.370 nan 0.000 0.464 227 L N 0.515 121.610 121.223 -0.213 0.000 2.017 227 L HA -0.158 4.514 4.340 0.553 0.000 0.208 227 L C 2.538 179.215 176.870 -0.323 0.000 1.073 227 L CA 1.021 55.604 54.840 -0.427 0.000 0.745 227 L CB -0.461 41.278 42.059 -0.534 0.000 0.894 227 L HN -0.111 nan 8.230 nan 0.000 0.432 228 V N -0.390 119.370 119.914 -0.257 0.000 2.332 228 V HA -0.349 4.103 4.120 0.553 0.000 0.248 228 V C 2.692 178.665 176.094 -0.201 0.000 1.055 228 V CA 2.186 64.352 62.300 -0.223 0.000 1.038 228 V CB -0.742 30.965 31.823 -0.193 0.000 0.651 228 V HN 0.500 nan 8.190 nan 0.000 0.450 229 R N -0.465 119.902 120.500 -0.222 0.000 2.066 229 R HA -0.168 4.504 4.340 0.553 0.000 0.232 229 R C 2.300 178.456 176.300 -0.240 0.000 1.131 229 R CA 1.947 57.895 56.100 -0.254 0.000 0.955 229 R CB -0.383 29.707 30.300 -0.349 0.000 0.851 229 R HN 0.631 nan 8.270 nan 0.000 0.432 230 H N -0.314 118.679 119.070 -0.127 0.000 2.457 230 H HA -0.013 4.879 4.556 0.561 0.000 0.294 230 H C 1.740 177.059 175.328 -0.016 0.000 1.064 230 H CA 1.490 57.510 56.048 -0.046 0.000 1.330 230 H CB 0.157 29.907 29.762 -0.020 0.000 1.395 230 H HN 0.184 nan 8.280 nan 0.000 0.541 231 L N -0.670 120.549 121.223 -0.006 0.000 2.341 231 L HA -0.066 4.606 4.340 0.553 0.000 0.214 231 L C 2.147 179.032 176.870 0.026 0.000 1.115 231 L CA 0.570 55.407 54.840 -0.005 0.000 0.820 231 L CB -0.153 41.811 42.059 -0.159 0.000 0.944 231 L HN 0.254 nan 8.230 nan 0.000 0.452 232 T N 0.904 115.448 114.554 -0.017 0.000 2.624 232 T HA -0.121 4.560 4.350 0.553 0.000 0.268 232 T C -0.587 174.221 174.700 0.179 0.000 1.041 232 T CA 1.737 63.852 62.100 0.025 0.000 1.159 232 T CB -1.102 67.740 68.868 -0.043 0.000 0.863 232 T HN 0.300 nan 8.240 nan 0.000 0.434 233 P HA 0.113 nan 4.420 nan 0.000 0.242 233 P C 1.049 178.403 177.300 0.091 0.000 1.197 233 P CA 0.718 63.877 63.100 0.099 0.000 0.765 233 P CB -0.116 31.626 31.700 0.070 0.000 0.936 234 V N -4.586 115.402 119.914 0.123 0.000 3.251 234 V HA 0.518 4.970 4.120 0.553 0.000 0.239 234 V C 1.097 177.272 176.094 0.135 0.000 1.332 234 V CA 0.273 62.645 62.300 0.119 0.000 1.224 234 V CB -0.716 31.197 31.823 0.149 0.000 1.004 234 V HN 0.017 nan 8.190 nan 0.000 0.464 235 A N 1.349 124.266 122.820 0.161 0.000 2.406 235 A HA 0.391 5.043 4.320 0.553 0.000 0.243 235 A C 0.360 178.049 177.584 0.175 0.000 1.082 235 A CA -0.049 52.083 52.037 0.158 0.000 0.786 235 A CB 0.069 19.127 19.000 0.097 0.000 1.029 235 A HN 0.558 nan 8.150 nan 0.000 0.495 236 K N 0.615 121.100 120.400 0.142 0.000 2.412 236 K HA 0.081 4.733 4.320 0.553 0.000 0.281 236 K C -0.740 175.974 176.600 0.190 0.000 1.027 236 K CA -0.015 56.352 56.287 0.134 0.000 0.989 236 K CB 0.033 32.595 32.500 0.103 0.000 0.935 236 K HN 0.802 nan 8.250 nan 0.000 0.475 237 H N 4.164 123.215 119.070 -0.032 0.000 2.610 237 H HA 0.226 5.114 4.556 0.552 0.000 0.336 237 H C -1.875 173.397 175.328 -0.094 0.000 1.087 237 H CA -1.666 54.335 56.048 -0.078 0.000 1.405 237 H CB 0.726 30.448 29.762 -0.067 0.000 1.460 237 H HN 0.556 nan 8.280 nan 0.000 0.538 238 P HA 0.325 nan 4.420 nan 0.000 0.285 238 P C -0.404 176.604 177.300 -0.487 0.000 1.285 238 P CA -0.611 62.256 63.100 -0.387 0.000 0.854 238 P CB 1.885 33.307 31.700 -0.463 0.000 1.180 239 I N 0.834 121.118 120.570 -0.476 0.000 2.396 239 I HA 0.199 4.701 4.170 0.553 0.000 0.292 239 I C -0.019 175.840 176.117 -0.431 0.000 0.999 239 I CA -0.631 60.463 61.300 -0.342 0.000 1.310 239 I CB 0.336 38.173 38.000 -0.271 0.000 1.404 239 I HN 0.261 nan 8.210 nan 0.000 0.496 240 Y N 4.394 124.614 120.300 -0.132 0.000 2.361 240 Y HA 0.442 5.323 4.550 0.552 0.000 0.332 240 Y C 0.139 175.952 175.900 -0.145 0.000 1.101 240 Y CA -0.446 57.577 58.100 -0.128 0.000 1.137 240 Y CB 1.274 39.666 38.460 -0.113 0.000 1.207 240 Y HN 0.444 nan 8.280 nan 0.000 0.463 241 Q N 1.938 121.743 119.800 0.009 0.000 2.290 241 Q HA 0.362 5.034 4.340 0.553 0.000 0.269 241 Q C -1.321 174.647 176.000 -0.053 0.000 1.016 241 Q CA -0.592 55.175 55.803 -0.059 0.000 0.754 241 Q CB 1.609 30.290 28.738 -0.095 0.000 1.247 241 Q HN 0.673 nan 8.270 nan 0.000 0.451 242 S N 6.002 121.653 115.700 -0.082 0.000 2.411 242 S HA 0.445 5.247 4.470 0.553 0.000 0.294 242 S C -0.323 174.235 174.600 -0.070 0.000 1.115 242 S CA -0.565 57.584 58.200 -0.084 0.000 1.071 242 S CB 0.037 63.164 63.200 -0.122 0.000 0.967 242 S HN 0.607 nan 8.310 nan 0.000 0.488 243 L N 4.447 125.638 121.223 -0.053 0.000 2.352 243 L HA 0.503 5.175 4.340 0.553 0.000 0.269 243 L C -0.177 176.677 176.870 -0.025 0.000 1.034 243 L CA -1.031 53.786 54.840 -0.039 0.000 0.806 243 L CB 1.300 43.333 42.059 -0.043 0.000 1.244 243 L HN 0.560 nan 8.230 nan 0.000 0.447 244 L N 2.241 123.459 121.223 -0.009 0.000 2.404 244 L HA 0.293 4.965 4.340 0.553 0.000 0.277 244 L C 0.775 177.640 176.870 -0.008 0.000 1.184 244 L CA 0.370 55.211 54.840 0.002 0.000 1.013 244 L CB 0.073 42.145 42.059 0.023 0.000 1.318 244 L HN 1.027 nan 8.230 nan 0.000 0.435 245 G N 1.081 109.872 108.800 -0.015 0.000 2.151 245 G HA2 0.059 4.351 3.960 0.553 0.000 0.140 245 G HA3 0.059 4.351 3.960 0.553 0.000 0.140 245 G C 0.499 175.384 174.900 -0.025 0.000 1.020 245 G CA -0.266 44.823 45.100 -0.018 0.000 0.688 245 G HN 1.057 nan 8.290 nan 0.000 0.500 246 G N -1.129 107.654 108.800 -0.029 0.000 2.749 246 G HA2 0.460 4.752 3.960 0.553 0.000 0.242 246 G HA3 0.460 4.752 3.960 0.553 0.000 0.242 246 G C 0.768 175.646 174.900 -0.038 0.000 1.364 246 G CA 0.831 45.910 45.100 -0.034 0.000 0.888 246 G HN 2.227 nan 8.290 nan 0.000 0.566 247 G N -2.629 106.146 108.800 -0.041 0.000 2.788 247 G HA2 0.644 4.936 3.960 0.553 0.000 0.293 247 G HA3 0.644 4.936 3.960 0.553 0.000 0.293 247 G C -0.002 174.872 174.900 -0.044 0.000 1.392 247 G CA 0.762 45.834 45.100 -0.046 0.000 0.810 247 G HN 0.561 nan 8.290 nan 0.000 0.508 248 D N -0.724 119.648 120.400 -0.047 0.000 2.379 248 D HA 0.074 5.046 4.640 0.553 0.000 0.218 248 D C 1.096 177.366 176.300 -0.049 0.000 1.006 248 D CA 0.200 54.173 54.000 -0.044 0.000 0.893 248 D CB 0.828 41.603 40.800 -0.041 0.000 1.019 248 D HN 0.234 nan 8.370 nan 0.000 0.503 249 I N 2.597 123.132 120.570 -0.059 0.000 2.752 249 I HA -0.104 4.398 4.170 0.553 0.000 0.286 249 I C 0.305 176.378 176.117 -0.074 0.000 1.180 249 I CA 0.774 62.033 61.300 -0.069 0.000 1.404 249 I CB 0.255 38.206 38.000 -0.082 0.000 1.389 249 I HN -0.205 nan 8.210 nan 0.000 0.549 250 Q N 6.125 125.883 119.800 -0.069 0.000 2.805 250 Q HA 0.240 4.912 4.340 0.553 0.000 0.360 250 Q C -0.563 175.391 176.000 -0.077 0.000 0.832 250 Q CA -0.427 55.334 55.803 -0.071 0.000 1.020 250 Q CB 0.423 29.131 28.738 -0.049 0.000 1.444 250 Q HN 0.662 nan 8.270 nan 0.000 0.391 251 N N 0.260 118.902 118.700 -0.096 0.000 2.562 251 N HA 0.030 5.102 4.740 0.553 0.000 0.299 251 N C 1.031 176.480 175.510 -0.102 0.000 1.344 251 N CA -0.497 52.500 53.050 -0.087 0.000 0.914 251 N CB 0.676 39.113 38.487 -0.083 0.000 1.101 251 N HN 0.038 nan 8.380 nan 0.000 0.527 252 E N 0.054 120.204 120.200 -0.084 0.000 2.122 252 E HA -0.070 4.611 4.350 0.553 0.000 0.190 252 E C 1.260 177.783 176.600 -0.128 0.000 0.977 252 E CA 1.190 57.552 56.400 -0.064 0.000 0.820 252 E CB -0.086 29.612 29.700 -0.003 0.000 0.770 252 E HN 0.615 nan 8.360 nan 0.000 0.462 253 S N -0.086 115.488 115.700 -0.210 0.000 2.503 253 S HA 0.144 4.946 4.470 0.553 0.000 0.215 253 S C 0.688 175.001 174.600 -0.479 0.000 1.003 253 S CA -0.404 57.472 58.200 -0.540 0.000 0.910 253 S CB 0.301 63.178 63.200 -0.539 0.000 0.790 253 S HN 0.138 nan 8.310 nan 0.000 0.514 254 L N 1.780 122.812 121.223 -0.319 0.000 2.436 254 L HA 0.581 5.253 4.340 0.553 0.000 0.268 254 L C -1.664 175.053 176.870 -0.253 0.000 0.974 254 L CA -0.292 54.373 54.840 -0.291 0.000 0.826 254 L CB 2.141 44.069 42.059 -0.218 0.000 1.291 254 L HN -0.024 nan 8.230 nan 0.000 0.406 255 Q N 4.715 124.342 119.800 -0.288 0.000 2.558 255 Q HA 0.344 5.016 4.340 0.553 0.000 0.252 255 Q C -1.217 174.736 176.000 -0.079 0.000 1.015 255 Q CA -0.268 55.419 55.803 -0.192 0.000 0.720 255 Q CB 1.777 30.349 28.738 -0.277 0.000 1.215 255 Q HN 0.688 nan 8.270 nan 0.000 0.500 256 Q N 1.294 121.052 119.800 -0.070 0.000 2.313 256 Q HA 0.385 5.057 4.340 0.553 0.000 0.266 256 Q C 0.355 176.343 176.000 -0.020 0.000 0.989 256 Q CA -0.141 55.633 55.803 -0.048 0.000 0.890 256 Q CB 1.204 29.905 28.738 -0.062 0.000 1.200 256 Q HN 0.445 nan 8.270 nan 0.000 0.396 257 V N -0.297 119.608 119.914 -0.015 0.000 3.158 257 V HA 0.723 5.175 4.120 0.553 0.000 0.311 257 V C -2.717 173.353 176.094 -0.040 0.000 1.181 257 V CA -2.693 59.595 62.300 -0.020 0.000 1.054 257 V CB 1.873 33.689 31.823 -0.011 0.000 1.085 257 V HN 0.609 nan 8.190 nan 0.000 0.446 258 P HA 0.247 nan 4.420 nan 0.000 0.277 258 P C -0.321 176.946 177.300 -0.055 0.000 1.271 258 P CA -0.226 62.848 63.100 -0.044 0.000 0.795 258 P CB 0.426 32.103 31.700 -0.038 0.000 1.101 259 E N 0.296 120.471 120.200 -0.041 0.000 2.468 259 E HA 0.069 4.751 4.350 0.553 0.000 0.263 259 E C -0.265 176.297 176.600 -0.064 0.000 1.192 259 E CA -0.244 56.132 56.400 -0.039 0.000 1.016 259 E CB -0.053 29.642 29.700 -0.007 0.000 0.980 259 E HN 0.284 nan 8.360 nan 0.000 0.467 260 I N 1.644 122.171 120.570 -0.071 0.000 2.396 260 I HA 0.039 4.541 4.170 0.553 0.000 0.292 260 I C 0.878 176.951 176.117 -0.073 0.000 0.999 260 I CA -0.347 60.875 61.300 -0.130 0.000 1.310 260 I CB 1.579 39.450 38.000 -0.215 0.000 1.404 260 I HN 0.677 nan 8.210 nan 0.000 0.496 261 T N 3.170 117.672 114.554 -0.087 0.000 3.021 261 T HA 0.164 4.846 4.350 0.553 0.000 0.245 261 T C 0.141 174.808 174.700 -0.055 0.000 1.028 261 T CA 0.177 62.250 62.100 -0.045 0.000 1.139 261 T CB 0.144 68.995 68.868 -0.028 0.000 0.884 261 T HN 0.690 nan 8.240 nan 0.000 0.457 262 K N 0.066 120.396 120.400 -0.117 0.000 2.660 262 K HA 0.520 5.172 4.320 0.553 0.000 0.285 262 K C -2.102 174.393 176.600 -0.175 0.000 0.997 262 K CA -0.975 55.266 56.287 -0.077 0.000 0.861 262 K CB 0.554 33.003 32.500 -0.085 0.000 1.469 262 K HN -0.042 nan 8.250 nan 0.000 0.395 263 F N 1.153 121.051 119.950 -0.086 0.000 2.415 263 F HA 0.249 5.108 4.527 0.553 0.000 0.348 263 F C 0.118 175.912 175.800 -0.009 0.000 1.119 263 F CA -0.482 57.440 58.000 -0.131 0.000 1.069 263 F CB 1.425 40.216 39.000 -0.348 0.000 1.124 263 F HN 0.519 nan 8.300 nan 0.000 0.472 264 D N 5.637 126.177 120.400 0.234 0.000 2.411 264 D HA 0.220 5.192 4.640 0.553 0.000 0.225 264 D C -1.917 174.557 176.300 0.291 0.000 1.156 264 D CA -2.170 51.957 54.000 0.212 0.000 0.874 264 D CB 1.627 42.584 40.800 0.262 0.000 1.034 264 D HN 0.179 nan 8.370 nan 0.000 0.502 265 P HA -0.129 nan 4.420 nan 0.000 0.216 265 P C 1.150 178.542 177.300 0.153 0.000 1.150 265 P CA 1.412 64.655 63.100 0.238 0.000 0.837 265 P CB 0.275 32.063 31.700 0.147 0.000 0.786 266 T N -2.108 112.518 114.554 0.120 0.000 2.732 266 T HA -0.117 4.565 4.350 0.553 0.000 0.261 266 T C 1.795 176.550 174.700 0.091 0.000 1.040 266 T CA 2.100 64.250 62.100 0.084 0.000 1.145 266 T CB -1.612 67.295 68.868 0.066 0.000 0.866 266 T HN 0.241 nan 8.240 nan 0.000 0.427 267 T N -0.605 114.021 114.554 0.119 0.000 3.081 267 T HA 0.164 4.846 4.350 0.553 0.000 0.255 267 T C 0.837 175.620 174.700 0.140 0.000 1.113 267 T CA -0.294 61.871 62.100 0.109 0.000 1.082 267 T CB -0.424 68.511 68.868 0.111 0.000 0.939 267 T HN 0.398 nan 8.240 nan 0.000 0.506 268 R N 1.360 121.991 120.500 0.218 0.000 3.416 268 R HA -0.128 4.544 4.340 0.553 0.000 0.263 268 R C -0.859 175.642 176.300 0.335 0.000 1.053 268 R CA 0.626 56.947 56.100 0.368 0.000 0.705 268 R CB -2.164 28.257 30.300 0.201 0.000 1.124 268 R HN 0.675 nan 8.270 nan 0.000 0.444 269 E N 0.369 120.707 120.200 0.231 0.000 2.222 269 E HA 0.540 5.222 4.350 0.553 0.000 0.272 269 E C 0.105 176.723 176.600 0.030 0.000 0.982 269 E CA -0.794 55.651 56.400 0.075 0.000 0.842 269 E CB 1.351 31.056 29.700 0.007 0.000 1.144 269 E HN 0.152 nan 8.360 nan 0.000 0.397 270 I N 2.556 123.026 120.570 -0.167 0.000 2.410 270 I HA 0.227 4.729 4.170 0.553 0.000 0.286 270 I C -1.165 174.788 176.117 -0.274 0.000 1.009 270 I CA -0.824 60.285 61.300 -0.319 0.000 1.111 270 I CB 0.694 38.406 38.000 -0.480 0.000 1.262 270 I HN 0.386 nan 8.210 nan 0.000 0.443 271 Y N 6.490 126.590 120.300 -0.333 0.000 2.350 271 Y HA 0.484 5.365 4.550 0.553 0.000 0.340 271 Y C 0.051 175.813 175.900 -0.230 0.000 1.006 271 Y CA -0.541 57.424 58.100 -0.226 0.000 1.166 271 Y CB 0.860 39.225 38.460 -0.158 0.000 1.168 271 Y HN 0.322 nan 8.280 nan 0.000 0.502 272 L N 3.650 124.822 121.223 -0.085 0.000 2.322 272 L HA 0.418 5.090 4.340 0.553 0.000 0.279 272 L C 0.333 177.178 176.870 -0.042 0.000 1.036 272 L CA -1.276 53.509 54.840 -0.091 0.000 0.807 272 L CB 1.223 43.209 42.059 -0.122 0.000 1.226 272 L HN 0.496 nan 8.230 nan 0.000 0.433 273 K N 1.879 122.258 120.400 -0.036 0.000 2.511 273 K HA 0.036 4.688 4.320 0.553 0.000 0.277 273 K C 0.824 177.411 176.600 -0.022 0.000 1.025 273 K CA 1.210 57.485 56.287 -0.019 0.000 1.112 273 K CB 0.048 32.537 32.500 -0.019 0.000 0.859 273 K HN 0.925 nan 8.250 nan 0.000 0.485 274 G N 2.501 111.294 108.800 -0.012 0.000 2.138 274 G HA2 -0.155 4.137 3.960 0.553 0.000 0.193 274 G HA3 -0.155 4.137 3.960 0.553 0.000 0.193 274 G C 0.708 175.598 174.900 -0.017 0.000 0.998 274 G CA 0.098 45.189 45.100 -0.016 0.000 0.668 274 G HN 1.390 nan 8.290 nan 0.000 0.516 275 G N -0.457 108.340 108.800 -0.004 0.000 2.220 275 G HA2 -0.189 4.103 3.960 0.553 0.000 0.269 275 G HA3 -0.189 4.103 3.960 0.553 0.000 0.269 275 G C 0.614 175.479 174.900 -0.057 0.000 0.977 275 G CA 1.299 46.396 45.100 -0.004 0.000 0.634 275 G HN 1.799 nan 8.290 nan 0.000 0.539 276 K N 0.738 121.094 120.400 -0.074 0.000 2.451 276 K HA 0.509 5.161 4.320 0.553 0.000 0.280 276 K C -0.144 176.336 176.600 -0.200 0.000 1.020 276 K CA 0.064 56.281 56.287 -0.116 0.000 1.008 276 K CB 0.902 33.345 32.500 -0.095 0.000 0.917 276 K HN 0.375 nan 8.250 nan 0.000 0.478 277 V N 6.601 126.359 119.914 -0.261 0.000 2.540 277 V HA 0.452 4.904 4.120 0.553 0.000 0.302 277 V C -0.655 175.234 176.094 -0.340 0.000 1.035 277 V CA -0.928 61.130 62.300 -0.403 0.000 0.873 277 V CB 1.565 33.064 31.823 -0.541 0.000 0.992 277 V HN 0.713 nan 8.190 nan 0.000 0.428 278 L N 4.830 125.834 121.223 -0.365 0.000 2.334 278 L HA 0.816 5.488 4.340 0.553 0.000 0.276 278 L C -0.132 176.590 176.870 -0.247 0.000 1.014 278 L CA -0.203 54.428 54.840 -0.348 0.000 0.815 278 L CB 2.280 44.082 42.059 -0.429 0.000 1.268 278 L HN 0.802 nan 8.230 nan 0.000 0.428 279 S N 0.442 116.027 115.700 -0.191 0.000 2.588 279 S HA 0.498 5.300 4.470 0.553 0.000 0.275 279 S C -0.360 174.215 174.600 -0.042 0.000 1.130 279 S CA -0.815 57.335 58.200 -0.084 0.000 0.855 279 S CB 1.917 65.076 63.200 -0.068 0.000 1.116 279 S HN 0.693 nan 8.310 nan 0.000 0.472 280 N N -0.170 118.541 118.700 0.018 0.000 2.741 280 N HA -0.107 4.964 4.740 0.553 0.000 0.250 280 N C -0.807 174.736 175.510 0.055 0.000 1.115 280 N CA 0.652 53.725 53.050 0.038 0.000 0.724 280 N CB -1.268 37.236 38.487 0.028 0.000 1.090 280 N HN 0.701 nan 8.380 nan 0.000 0.558 281 I N 1.434 122.047 120.570 0.071 0.000 2.379 281 I HA 0.046 4.548 4.170 0.553 0.000 0.290 281 I C 1.558 177.757 176.117 0.136 0.000 1.063 281 I CA 0.037 61.393 61.300 0.093 0.000 1.351 281 I CB 0.702 38.751 38.000 0.082 0.000 1.410 281 I HN 0.010 nan 8.210 nan 0.000 0.505 282 D N 6.030 126.502 120.400 0.121 0.000 2.149 282 D HA -0.016 4.956 4.640 0.553 0.000 0.201 282 D C 0.581 176.970 176.300 0.149 0.000 0.972 282 D CA 1.159 55.232 54.000 0.122 0.000 0.835 282 D CB 0.553 41.426 40.800 0.123 0.000 0.966 282 D HN 0.423 nan 8.370 nan 0.000 0.476 283 R N 0.456 121.046 120.500 0.151 0.000 2.574 283 R HA 0.480 5.152 4.340 0.553 0.000 0.288 283 R C -1.005 175.358 176.300 0.104 0.000 1.004 283 R CA -0.632 55.559 56.100 0.151 0.000 0.895 283 R CB 2.597 32.993 30.300 0.161 0.000 1.191 283 R HN -0.207 nan 8.270 nan 0.000 0.444 284 V N 5.083 125.085 119.914 0.146 0.000 2.357 284 V HA 0.468 4.920 4.120 0.553 0.000 0.284 284 V C 0.201 176.331 176.094 0.059 0.000 1.018 284 V CA -0.590 61.769 62.300 0.099 0.000 0.841 284 V CB 1.586 33.550 31.823 0.235 0.000 0.991 284 V HN 0.562 nan 8.190 nan 0.000 0.437 285 I N 5.310 125.837 120.570 -0.072 0.000 2.359 285 I HA 0.350 4.852 4.170 0.553 0.000 0.284 285 I C -0.817 175.243 176.117 -0.095 0.000 1.018 285 I CA -0.627 60.638 61.300 -0.059 0.000 1.173 285 I CB 0.971 38.854 38.000 -0.195 0.000 1.326 285 I HN 0.486 nan 8.210 nan 0.000 0.462 286 Y N 4.967 125.284 120.300 0.028 0.000 2.584 286 Y HA 0.073 4.954 4.550 0.551 0.000 0.351 286 Y C 0.674 176.612 175.900 0.064 0.000 1.030 286 Y CA 0.134 58.270 58.100 0.059 0.000 1.332 286 Y CB 0.602 39.109 38.460 0.078 0.000 1.148 286 Y HN 0.589 nan 8.280 nan 0.000 0.528 287 C N 2.452 121.790 119.300 0.062 0.000 2.508 287 C HA 0.109 4.901 4.460 0.553 0.000 0.330 287 C C 1.413 176.467 174.990 0.106 0.000 1.435 287 C CA -0.278 58.748 59.018 0.014 0.000 1.712 287 C CB -1.757 25.944 27.740 -0.064 0.000 2.741 287 C HN 0.918 nan 8.230 nan 0.000 0.562 288 T N -1.994 112.700 114.554 0.233 0.000 3.206 288 T HA 0.478 5.160 4.350 0.553 0.000 0.253 288 T C 1.074 175.986 174.700 0.353 0.000 1.042 288 T CA 0.644 62.923 62.100 0.299 0.000 0.931 288 T CB 0.120 69.203 68.868 0.358 0.000 1.029 288 T HN 1.002 nan 8.240 nan 0.000 0.564 289 G N 0.987 109.937 108.800 0.250 0.000 2.584 289 G HA2 -0.066 4.226 3.960 0.553 0.000 0.229 289 G HA3 -0.066 4.226 3.960 0.553 0.000 0.229 289 G C -0.954 174.004 174.900 0.097 0.000 1.320 289 G CA -0.400 44.870 45.100 0.283 0.000 0.891 289 G HN 0.465 nan 8.290 nan 0.000 0.573 290 Y N -1.514 119.006 120.300 0.366 0.000 2.698 290 Y HA 0.802 5.684 4.550 0.552 0.000 0.332 290 Y C 0.625 176.634 175.900 0.182 0.000 1.119 290 Y CA -1.054 57.229 58.100 0.305 0.000 1.109 290 Y CB 1.290 39.951 38.460 0.335 0.000 1.308 290 Y HN 0.594 nan 8.280 nan 0.000 0.499 291 L N 0.528 121.929 121.223 0.298 0.000 2.342 291 L HA 0.480 5.151 4.340 0.553 0.000 0.271 291 L C -1.201 175.739 176.870 0.118 0.000 1.008 291 L CA -1.064 53.886 54.840 0.183 0.000 0.818 291 L CB 1.387 43.547 42.059 0.169 0.000 1.296 291 L HN 0.509 nan 8.230 nan 0.000 0.427 292 Y N 0.648 120.997 120.300 0.082 0.000 2.379 292 Y HA 0.305 5.189 4.550 0.556 0.000 0.337 292 Y C 0.668 176.590 175.900 0.037 0.000 1.238 292 Y CA 0.520 58.651 58.100 0.050 0.000 1.405 292 Y CB 1.421 39.873 38.460 -0.013 0.000 1.310 292 Y HN 0.459 nan 8.280 nan 0.000 0.569 293 S N 0.826 116.630 115.700 0.172 0.000 2.546 293 S HA 0.646 5.448 4.470 0.553 0.000 0.272 293 S C -1.755 172.875 174.600 0.050 0.000 1.140 293 S CA -0.687 57.558 58.200 0.076 0.000 0.920 293 S CB 0.943 64.159 63.200 0.026 0.000 1.083 293 S HN 0.344 nan 8.310 nan 0.000 0.476 294 V N 6.770 126.679 119.914 -0.007 0.000 2.384 294 V HA 0.378 4.830 4.120 0.553 0.000 0.257 294 V C -2.004 173.928 176.094 -0.271 0.000 0.969 294 V CA -1.188 61.094 62.300 -0.029 0.000 0.910 294 V CB 1.259 33.186 31.823 0.174 0.000 1.150 294 V HN 0.785 nan 8.190 nan 0.000 0.481 295 P HA 0.087 nan 4.420 nan 0.000 0.277 295 P C -0.459 176.422 177.300 -0.697 0.000 1.617 295 P CA 0.306 63.066 63.100 -0.566 0.000 0.829 295 P CB -0.588 30.820 31.700 -0.487 0.000 1.774 296 F N 0.006 119.969 119.950 0.022 0.000 2.434 296 F HA 0.362 5.220 4.527 0.552 0.000 0.355 296 F C -1.358 174.459 175.800 0.028 0.000 1.115 296 F CA -2.796 55.211 58.000 0.012 0.000 1.010 296 F CB 1.458 40.451 39.000 -0.013 0.000 1.234 296 F HN -0.175 nan 8.300 nan 0.000 0.439 297 P HA -0.280 nan 4.420 nan 0.000 0.221 297 P C 1.439 178.809 177.300 0.117 0.000 1.160 297 P CA 2.052 65.216 63.100 0.107 0.000 0.933 297 P CB 0.154 31.909 31.700 0.092 0.000 0.793 298 S N -1.718 114.064 115.700 0.137 0.000 2.500 298 S HA -0.039 4.763 4.470 0.553 0.000 0.239 298 S C 1.681 176.371 174.600 0.150 0.000 0.989 298 S CA 0.839 59.117 58.200 0.130 0.000 0.951 298 S CB -0.674 62.605 63.200 0.132 0.000 0.759 298 S HN 0.123 nan 8.310 nan 0.000 0.523 299 L N -0.186 121.140 121.223 0.171 0.000 2.500 299 L HA 0.275 4.947 4.340 0.553 0.000 0.219 299 L C 2.502 179.451 176.870 0.132 0.000 1.057 299 L CA 0.609 55.545 54.840 0.160 0.000 0.854 299 L CB -0.421 41.753 42.059 0.191 0.000 1.078 299 L HN 0.265 nan 8.230 nan 0.000 0.480 300 A N 1.335 124.225 122.820 0.117 0.000 2.014 300 A HA -0.165 4.486 4.320 0.553 0.000 0.218 300 A C 2.256 179.880 177.584 0.067 0.000 1.163 300 A CA 1.382 53.465 52.037 0.076 0.000 0.652 300 A CB -0.302 18.726 19.000 0.047 0.000 0.808 300 A HN 0.464 nan 8.150 nan 0.000 0.449 301 K N 0.093 120.538 120.400 0.075 0.000 2.217 301 K HA 0.052 4.704 4.320 0.553 0.000 0.202 301 K C 0.102 176.745 176.600 0.072 0.000 1.051 301 K CA 0.294 56.620 56.287 0.065 0.000 0.952 301 K CB -0.637 31.901 32.500 0.063 0.000 0.736 301 K HN 0.392 nan 8.250 nan 0.000 0.453 302 L N 2.837 124.116 121.223 0.094 0.000 2.698 302 L HA 0.019 4.691 4.340 0.553 0.000 0.272 302 L C 1.066 177.992 176.870 0.094 0.000 1.154 302 L CA 0.082 54.989 54.840 0.113 0.000 0.964 302 L CB 0.225 42.380 42.059 0.160 0.000 1.272 302 L HN 0.233 nan 8.230 nan 0.000 0.483 303 K N 1.140 121.586 120.400 0.078 0.000 2.399 303 K HA 0.066 4.718 4.320 0.553 0.000 0.196 303 K C 0.935 177.569 176.600 0.057 0.000 1.117 303 K CA 0.125 56.445 56.287 0.056 0.000 0.965 303 K CB 0.618 33.142 32.500 0.040 0.000 0.983 303 K HN 0.673 nan 8.250 nan 0.000 0.531 304 S N 2.291 118.034 115.700 0.072 0.000 2.549 304 S HA 0.068 4.869 4.470 0.553 0.000 0.286 304 S C -2.001 172.651 174.600 0.087 0.000 1.314 304 S CA -0.911 57.331 58.200 0.070 0.000 1.062 304 S CB 1.041 64.285 63.200 0.073 0.000 0.865 304 S HN -0.168 nan 8.310 nan 0.000 0.498 305 P HA -0.235 nan 4.420 nan 0.000 0.218 305 P C 1.562 178.955 177.300 0.155 0.000 1.152 305 P CA 1.759 64.914 63.100 0.092 0.000 0.857 305 P CB -0.012 31.731 31.700 0.073 0.000 0.787 306 E N -1.150 119.123 120.200 0.121 0.000 2.285 306 E HA -0.079 4.603 4.350 0.553 0.000 0.194 306 E C 1.342 178.010 176.600 0.113 0.000 0.997 306 E CA 1.858 58.323 56.400 0.108 0.000 0.845 306 E CB -1.075 28.667 29.700 0.070 0.000 0.782 306 E HN 0.339 nan 8.360 nan 0.000 0.491 307 T N -1.202 113.448 114.554 0.160 0.000 2.975 307 T HA 0.098 4.780 4.350 0.553 0.000 0.257 307 T C 0.831 175.746 174.700 0.358 0.000 1.003 307 T CA -0.364 61.886 62.100 0.250 0.000 0.932 307 T CB -0.067 68.943 68.868 0.237 0.000 1.087 307 T HN 0.199 nan 8.240 nan 0.000 0.512 308 K N 1.221 121.773 120.400 0.253 0.000 2.414 308 K HA 0.318 4.970 4.320 0.553 0.000 0.272 308 K C 0.275 177.023 176.600 0.247 0.000 0.993 308 K CA -0.333 56.079 56.287 0.208 0.000 0.964 308 K CB 0.899 33.461 32.500 0.102 0.000 0.925 308 K HN 0.159 nan 8.250 nan 0.000 0.487 309 L N 1.002 122.318 121.223 0.154 0.000 2.515 309 L HA 0.291 4.963 4.340 0.553 0.000 0.202 309 L C 0.385 177.227 176.870 -0.047 0.000 1.056 309 L CA -0.135 54.756 54.840 0.084 0.000 0.847 309 L CB 0.354 42.466 42.059 0.089 0.000 1.131 309 L HN 0.665 nan 8.230 nan 0.000 0.484 310 I N 0.032 120.581 120.570 -0.035 0.000 2.647 310 I HA 0.205 4.707 4.170 0.553 0.000 0.295 310 I C -0.596 175.474 176.117 -0.079 0.000 1.078 310 I CA -0.301 60.943 61.300 -0.094 0.000 1.048 310 I CB 1.779 39.759 38.000 -0.033 0.000 1.239 310 I HN 0.130 nan 8.210 nan 0.000 0.421 311 D N 2.358 122.689 120.400 -0.116 0.000 3.054 311 D HA 0.019 4.991 4.640 0.553 0.000 0.209 311 D C 0.634 176.912 176.300 -0.038 0.000 1.527 311 D CA 0.133 54.090 54.000 -0.071 0.000 1.427 311 D CB -0.106 40.639 40.800 -0.092 0.000 1.059 311 D HN 0.413 nan 8.370 nan 0.000 0.243 312 D N -0.851 119.528 120.400 -0.035 0.000 2.349 312 D HA 0.242 5.214 4.640 0.553 0.000 0.214 312 D C 1.643 177.955 176.300 0.019 0.000 1.063 312 D CA 0.567 54.568 54.000 0.002 0.000 0.847 312 D CB 0.337 41.143 40.800 0.010 0.000 0.933 312 D HN 0.636 nan 8.370 nan 0.000 0.513 313 G N 0.410 109.215 108.800 0.008 0.000 2.157 313 G HA2 -0.354 3.938 3.960 0.553 0.000 0.248 313 G HA3 -0.354 3.938 3.960 0.553 0.000 0.248 313 G C 1.171 176.166 174.900 0.157 0.000 0.979 313 G CA 0.811 45.960 45.100 0.082 0.000 0.650 313 G HN 0.641 nan 8.290 nan 0.000 0.529 314 S N 0.182 115.941 115.700 0.097 0.000 2.453 314 S HA 0.272 5.074 4.470 0.553 0.000 0.231 314 S C 0.899 175.607 174.600 0.180 0.000 1.005 314 S CA 1.586 59.883 58.200 0.160 0.000 0.949 314 S CB -0.268 63.017 63.200 0.143 0.000 0.774 314 S HN 1.939 nan 8.310 nan 0.000 0.510 315 H N -2.256 116.665 119.070 -0.248 0.000 2.868 315 H HA 0.489 5.377 4.556 0.553 0.000 0.278 315 H C -2.084 172.945 175.328 -0.497 0.000 1.454 315 H CA -0.893 54.732 56.048 -0.705 0.000 1.145 315 H CB 0.704 30.004 29.762 -0.769 0.000 1.808 315 H HN -0.014 nan 8.280 nan 0.000 0.500 316 V N 1.800 121.405 119.914 -0.514 0.000 2.398 316 V HA 0.230 4.682 4.120 0.553 0.000 0.286 316 V C 0.040 175.875 176.094 -0.433 0.000 1.026 316 V CA -0.340 61.689 62.300 -0.451 0.000 0.868 316 V CB 0.706 32.248 31.823 -0.467 0.000 0.982 316 V HN 0.767 nan 8.190 nan 0.000 0.443 317 H N 4.650 123.424 119.070 -0.493 0.000 2.495 317 H HA 0.400 5.288 4.556 0.553 0.000 0.350 317 H C 0.853 176.211 175.328 0.050 0.000 1.202 317 H CA 0.168 56.074 56.048 -0.238 0.000 1.322 317 H CB 0.665 30.329 29.762 -0.163 0.000 1.544 317 H HN 0.699 nan 8.280 nan 0.000 0.565 318 N N 0.522 119.095 118.700 -0.211 0.000 2.735 318 N HA -0.162 4.910 4.740 0.553 0.000 0.248 318 N C -1.183 174.459 175.510 0.221 0.000 1.083 318 N CA 1.082 54.166 53.050 0.056 0.000 0.703 318 N CB -1.573 37.014 38.487 0.167 0.000 1.005 318 N HN 0.330 nan 8.380 nan 0.000 0.550 319 V N -1.318 118.752 119.914 0.260 0.000 2.304 319 V HA 0.377 4.829 4.120 0.553 0.000 0.278 319 V C 0.236 176.510 176.094 0.300 0.000 1.018 319 V CA -1.236 61.246 62.300 0.304 0.000 0.814 319 V CB 1.073 33.008 31.823 0.187 0.000 1.021 319 V HN 0.197 nan 8.190 nan 0.000 0.440 320 Y N 5.898 126.285 120.300 0.146 0.000 2.729 320 Y HA 0.188 5.070 4.550 0.554 0.000 0.331 320 Y C 1.199 176.886 175.900 -0.354 0.000 1.208 320 Y CA 0.531 58.537 58.100 -0.156 0.000 1.521 320 Y CB 0.341 38.805 38.460 0.007 0.000 1.233 320 Y HN 0.925 nan 8.280 nan 0.000 0.539 321 Q N 5.518 124.192 119.800 -1.876 0.000 2.481 321 Q HA -0.324 4.348 4.340 0.553 0.000 0.258 321 Q C 0.226 176.047 176.000 -0.299 0.000 0.961 321 Q CA 1.512 56.610 55.803 -1.175 0.000 1.121 321 Q CB -2.093 26.220 28.738 -0.709 0.000 1.503 321 Q HN 1.149 nan 8.270 nan 0.000 0.544 322 H N -3.654 115.437 119.070 0.034 0.000 3.211 322 H HA -0.222 4.667 4.556 0.554 0.000 0.240 322 H C 1.099 176.472 175.328 0.075 0.000 1.148 322 H CA 1.582 57.753 56.048 0.204 0.000 1.160 322 H CB -1.542 28.327 29.762 0.178 0.000 1.232 322 H HN 0.489 nan 8.280 nan 0.000 0.321 323 I N -1.156 119.465 120.570 0.085 0.000 3.818 323 I HA 0.076 4.578 4.170 0.553 0.000 0.242 323 I C 0.478 176.557 176.117 -0.063 0.000 1.111 323 I CA 0.101 61.340 61.300 -0.101 0.000 1.576 323 I CB 0.122 37.831 38.000 -0.484 0.000 1.572 323 I HN -0.149 nan 8.210 nan 0.000 0.450 324 F N 1.466 121.557 119.950 0.235 0.000 2.445 324 F HA 0.171 5.031 4.527 0.555 0.000 0.359 324 F C 0.024 176.052 175.800 0.380 0.000 1.101 324 F CA -0.516 57.667 58.000 0.306 0.000 1.177 324 F CB -0.227 38.934 39.000 0.268 0.000 1.110 324 F HN 0.015 nan 8.300 nan 0.000 0.522 325 Y N 4.875 125.446 120.300 0.452 0.000 2.713 325 Y HA 0.039 4.921 4.550 0.554 0.000 0.341 325 Y C 1.162 177.262 175.900 0.334 0.000 1.167 325 Y CA -0.621 57.705 58.100 0.377 0.000 1.503 325 Y CB 0.011 38.707 38.460 0.393 0.000 1.199 325 Y HN 0.651 nan 8.280 nan 0.000 0.525 326 I N 7.727 128.311 120.570 0.024 0.000 2.151 326 I HA -0.295 4.207 4.170 0.553 0.000 0.243 326 I C -0.549 175.463 176.117 -0.175 0.000 1.080 326 I CA 1.335 62.610 61.300 -0.041 0.000 1.339 326 I CB -1.355 36.641 38.000 -0.007 0.000 1.039 326 I HN 0.535 nan 8.210 nan 0.000 0.409 327 P HA -0.128 nan 4.420 nan 0.000 0.216 327 P C 0.178 177.450 177.300 -0.047 0.000 1.150 327 P CA 1.496 64.418 63.100 -0.297 0.000 0.837 327 P CB 0.064 31.492 31.700 -0.454 0.000 0.786 328 D N -2.112 118.349 120.400 0.102 0.000 2.323 328 D HA 0.105 5.076 4.640 0.553 0.000 0.242 328 D C -2.192 174.409 176.300 0.503 0.000 1.347 328 D CA -2.065 52.159 54.000 0.373 0.000 0.988 328 D CB 1.001 42.145 40.800 0.574 0.000 1.314 328 D HN -0.024 nan 8.370 nan 0.000 0.564 329 P HA -0.078 nan 4.420 nan 0.000 0.236 329 P C 0.966 178.660 177.300 0.657 0.000 1.172 329 P CA 0.650 64.061 63.100 0.519 0.000 0.759 329 P CB -0.215 31.686 31.700 0.335 0.000 0.843 330 T N -3.556 111.295 114.554 0.497 0.000 3.148 330 T HA 0.138 4.820 4.350 0.553 0.000 0.253 330 T C 0.505 175.313 174.700 0.180 0.000 1.134 330 T CA -0.196 62.075 62.100 0.285 0.000 1.051 330 T CB -0.410 68.645 68.868 0.312 0.000 0.959 330 T HN -0.048 nan 8.240 nan 0.000 0.525 331 L N 1.566 122.984 121.223 0.325 0.000 2.325 331 L HA 0.838 5.510 4.340 0.553 0.000 0.281 331 L C -0.619 176.397 176.870 0.245 0.000 1.004 331 L CA -1.043 53.770 54.840 -0.045 0.000 0.823 331 L CB 1.229 43.154 42.059 -0.223 0.000 1.236 331 L HN 0.257 nan 8.230 nan 0.000 0.415 332 A N 3.971 126.834 122.820 0.072 0.000 2.532 332 A HA 0.887 5.539 4.320 0.553 0.000 0.290 332 A C -1.700 175.756 177.584 -0.214 0.000 1.143 332 A CA -0.482 51.575 52.037 0.033 0.000 0.728 332 A CB 1.109 19.952 19.000 -0.262 0.000 1.317 332 A HN 0.534 nan 8.150 nan 0.000 0.414 333 F N -0.304 119.556 119.950 -0.151 0.000 2.565 333 F HA 0.610 5.469 4.527 0.552 0.000 0.313 333 F C -0.347 175.380 175.800 -0.122 0.000 1.091 333 F CA -0.763 57.177 58.000 -0.100 0.000 0.915 333 F CB 2.703 41.678 39.000 -0.041 0.000 1.208 333 F HN 0.329 nan 8.300 nan 0.000 0.453 334 V N 1.483 121.447 119.914 0.083 0.000 2.638 334 V HA 0.722 5.174 4.120 0.553 0.000 0.306 334 V C 0.267 176.426 176.094 0.109 0.000 1.052 334 V CA -0.356 61.976 62.300 0.053 0.000 0.885 334 V CB 1.285 33.102 31.823 -0.011 0.000 0.999 334 V HN 1.025 nan 8.190 nan 0.000 0.424 335 G N 3.465 112.339 108.800 0.125 0.000 2.163 335 G HA2 -0.181 4.111 3.960 0.553 0.000 0.213 335 G HA3 -0.181 4.111 3.960 0.553 0.000 0.213 335 G C 0.457 175.474 174.900 0.195 0.000 0.991 335 G CA 0.206 45.404 45.100 0.163 0.000 0.653 335 G HN 0.618 nan 8.290 nan 0.000 0.518 336 L N 0.586 121.842 121.223 0.055 0.000 2.313 336 L HA 0.358 5.030 4.340 0.553 0.000 0.214 336 L C 2.191 178.928 176.870 -0.222 0.000 1.119 336 L CA 0.654 55.396 54.840 -0.162 0.000 0.809 336 L CB -0.458 41.245 42.059 -0.593 0.000 0.933 336 L HN 0.518 nan 8.230 nan 0.000 0.449 337 A N 0.805 123.562 122.820 -0.105 0.000 2.561 337 A HA 0.186 4.838 4.320 0.553 0.000 0.234 337 A C -0.385 177.219 177.584 0.034 0.000 1.055 337 A CA 0.171 52.152 52.037 -0.093 0.000 0.756 337 A CB 0.028 18.979 19.000 -0.080 0.000 0.986 337 A HN 0.125 nan 8.150 nan 0.000 0.505 338 L N 1.197 122.431 121.223 0.018 0.000 2.342 338 L HA 0.507 5.179 4.340 0.553 0.000 0.271 338 L C 0.562 177.465 176.870 0.055 0.000 1.008 338 L CA 0.061 54.904 54.840 0.006 0.000 0.818 338 L CB 0.806 42.799 42.059 -0.111 0.000 1.296 338 L HN 0.960 nan 8.230 nan 0.000 0.427 339 H N 0.168 119.391 119.070 0.254 0.000 2.770 339 H HA -0.090 4.797 4.556 0.553 0.000 0.309 339 H C -0.385 175.089 175.328 0.243 0.000 1.206 339 H CA 0.626 56.827 56.048 0.256 0.000 1.147 339 H CB -1.281 28.608 29.762 0.211 0.000 1.422 339 H HN 0.372 nan 8.280 nan 0.000 0.420 340 V N -4.338 115.764 119.914 0.312 0.000 3.145 340 V HA 0.730 5.182 4.120 0.553 0.000 0.311 340 V C 0.353 176.589 176.094 0.236 0.000 1.238 340 V CA -0.991 61.468 62.300 0.265 0.000 1.066 340 V CB 2.325 34.260 31.823 0.186 0.000 1.144 340 V HN -0.039 nan 8.190 nan 0.000 0.465 341 V N 2.046 122.105 119.914 0.240 0.000 2.288 341 V HA 0.300 4.752 4.120 0.553 0.000 0.266 341 V C -1.418 174.757 176.094 0.135 0.000 1.048 341 V CA -1.116 61.280 62.300 0.160 0.000 0.842 341 V CB 0.320 32.300 31.823 0.261 0.000 1.064 341 V HN 0.857 nan 8.190 nan 0.000 0.472 342 P HA -0.215 nan 4.420 nan 0.000 0.216 342 P C 1.575 179.068 177.300 0.321 0.000 1.167 342 P CA 1.839 65.067 63.100 0.213 0.000 0.933 342 P CB -0.017 31.830 31.700 0.245 0.000 0.793 343 F N -1.465 118.457 119.950 -0.046 0.000 2.069 343 F HA -0.107 4.747 4.527 0.545 0.000 0.298 343 F C -0.281 175.514 175.800 -0.009 0.000 1.113 343 F CA 1.335 59.215 58.000 -0.200 0.000 1.214 343 F CB -3.087 35.498 39.000 -0.692 0.000 0.978 343 F HN 0.113 nan 8.300 nan 0.000 0.474 344 P HA -0.080 nan 4.420 nan 0.000 0.216 344 P C 1.685 179.047 177.300 0.104 0.000 1.153 344 P CA 2.126 65.327 63.100 0.168 0.000 0.848 344 P CB -0.271 31.537 31.700 0.180 0.000 0.787 345 T N -1.068 113.545 114.554 0.099 0.000 2.746 345 T HA -0.092 4.590 4.350 0.553 0.000 0.267 345 T C 1.968 176.770 174.700 0.169 0.000 1.039 345 T CA 1.668 63.827 62.100 0.098 0.000 1.142 345 T CB -0.883 68.055 68.868 0.116 0.000 0.866 345 T HN 0.079 nan 8.240 nan 0.000 0.444 346 S N 0.954 116.780 115.700 0.210 0.000 2.406 346 S HA -0.092 4.710 4.470 0.553 0.000 0.228 346 S C 2.135 176.864 174.600 0.216 0.000 1.020 346 S CA 0.804 59.130 58.200 0.209 0.000 0.965 346 S CB -0.256 63.083 63.200 0.232 0.000 0.798 346 S HN 0.544 nan 8.310 nan 0.000 0.488 347 Q N 1.062 121.029 119.800 0.278 0.000 2.119 347 Q HA -0.067 4.605 4.340 0.553 0.000 0.201 347 Q C 2.195 178.345 176.000 0.250 0.000 0.972 347 Q CA 1.271 57.263 55.803 0.315 0.000 0.847 347 Q CB -0.329 28.636 28.738 0.378 0.000 0.903 347 Q HN 0.538 nan 8.270 nan 0.000 0.433 348 A N 0.735 123.647 122.820 0.153 0.000 1.908 348 A HA -0.268 4.384 4.320 0.553 0.000 0.218 348 A C 1.965 179.604 177.584 0.092 0.000 1.181 348 A CA 1.774 53.853 52.037 0.070 0.000 0.627 348 A CB -0.601 18.363 19.000 -0.060 0.000 0.818 348 A HN 0.556 nan 8.150 nan 0.000 0.445 349 Q N -0.742 119.130 119.800 0.121 0.000 2.046 349 Q HA -0.070 4.602 4.340 0.553 0.000 0.200 349 Q C 2.480 178.536 176.000 0.092 0.000 0.975 349 Q CA 1.273 57.155 55.803 0.132 0.000 0.836 349 Q CB -0.409 28.407 28.738 0.131 0.000 0.896 349 Q HN 0.674 nan 8.270 nan 0.000 0.428 350 A N 1.443 124.306 122.820 0.071 0.000 1.883 350 A HA -0.197 4.455 4.320 0.553 0.000 0.217 350 A C 2.346 179.928 177.584 -0.002 0.000 1.186 350 A CA 1.797 53.822 52.037 -0.020 0.000 0.624 350 A CB -0.915 18.081 19.000 -0.006 0.000 0.822 350 A HN 0.410 nan 8.150 nan 0.000 0.444 351 A N -1.160 121.773 122.820 0.188 0.000 1.883 351 A HA -0.073 4.579 4.320 0.553 0.000 0.217 351 A C 2.070 179.787 177.584 0.222 0.000 1.186 351 A CA 1.797 53.993 52.037 0.265 0.000 0.624 351 A CB -0.770 18.466 19.000 0.394 0.000 0.822 351 A HN 0.696 nan 8.150 nan 0.000 0.444 352 F N 0.363 120.356 119.950 0.071 0.000 2.102 352 F HA -0.133 4.725 4.527 0.552 0.000 0.298 352 F C 1.878 177.737 175.800 0.098 0.000 1.105 352 F CA 1.556 59.623 58.000 0.112 0.000 1.239 352 F CB -0.615 38.469 39.000 0.141 0.000 0.991 352 F HN 0.205 nan 8.300 nan 0.000 0.474 353 L N 1.066 122.232 121.223 -0.096 0.000 2.013 353 L HA -0.111 4.561 4.340 0.553 0.000 0.212 353 L C 2.412 179.067 176.870 -0.359 0.000 1.073 353 L CA 2.322 56.904 54.840 -0.430 0.000 0.753 353 L CB -1.595 40.085 42.059 -0.632 0.000 0.890 353 L HN 0.173 nan 8.230 nan 0.000 0.432 354 A N -0.338 122.384 122.820 -0.163 0.000 1.883 354 A HA -0.238 4.414 4.320 0.553 0.000 0.217 354 A C 2.417 180.082 177.584 0.136 0.000 1.186 354 A CA 1.966 54.021 52.037 0.029 0.000 0.624 354 A CB -0.592 18.401 19.000 -0.011 0.000 0.822 354 A HN 0.536 nan 8.150 nan 0.000 0.444 355 R N -0.919 119.617 120.500 0.061 0.000 2.189 355 R HA -0.009 4.663 4.340 0.553 0.000 0.223 355 R C 1.812 178.129 176.300 0.028 0.000 1.092 355 R CA 1.120 57.261 56.100 0.068 0.000 0.989 355 R CB -0.279 30.078 30.300 0.096 0.000 0.876 355 R HN 0.408 nan 8.270 nan 0.000 0.457 356 V N -1.068 118.804 119.914 -0.070 0.000 2.446 356 V HA -0.132 4.319 4.120 0.553 0.000 0.244 356 V C 1.464 177.672 176.094 0.190 0.000 1.039 356 V CA 1.028 63.270 62.300 -0.096 0.000 1.045 356 V CB -0.271 31.322 31.823 -0.384 0.000 0.681 356 V HN 0.417 nan 8.190 nan 0.000 0.459 357 W N 0.684 122.048 121.300 0.107 0.000 2.800 357 W HA 0.040 5.031 4.660 0.552 0.000 0.249 357 W C 2.464 179.178 176.519 0.325 0.000 1.294 357 W CA 1.045 58.505 57.345 0.192 0.000 1.402 357 W CB -0.769 28.768 29.460 0.128 0.000 1.126 357 W HN 0.473 nan 8.180 nan 0.000 0.652 358 S N -1.368 114.601 115.700 0.449 0.000 2.556 358 S HA 0.370 5.172 4.470 0.553 0.000 0.216 358 S C 1.708 176.349 174.600 0.068 0.000 0.970 358 S CA 0.479 58.769 58.200 0.150 0.000 0.912 358 S CB 0.029 63.205 63.200 -0.041 0.000 0.790 358 S HN 0.333 nan 8.310 nan 0.000 0.504 359 G N 2.216 111.081 108.800 0.107 0.000 2.184 359 G HA2 -0.336 3.956 3.960 0.553 0.000 0.264 359 G HA3 -0.336 3.956 3.960 0.553 0.000 0.264 359 G C 0.881 175.792 174.900 0.019 0.000 0.975 359 G CA 0.366 45.495 45.100 0.049 0.000 0.642 359 G HN 0.561 nan 8.290 nan 0.000 0.536 360 R N -0.624 119.890 120.500 0.022 0.000 2.323 360 R HA 0.447 5.119 4.340 0.553 0.000 0.198 360 R C 0.673 176.983 176.300 0.017 0.000 0.988 360 R CA 0.552 56.661 56.100 0.014 0.000 1.041 360 R CB 0.081 30.393 30.300 0.019 0.000 0.926 360 R HN 0.439 nan 8.270 nan 0.000 0.476 361 L N 0.282 121.507 121.223 0.003 0.000 2.506 361 L HA 0.420 5.092 4.340 0.553 0.000 0.257 361 L C -0.994 175.838 176.870 -0.064 0.000 0.964 361 L CA -1.131 53.700 54.840 -0.014 0.000 0.836 361 L CB 2.326 44.395 42.059 0.017 0.000 1.384 361 L HN -0.176 nan 8.230 nan 0.000 0.410 362 K N 2.986 123.335 120.400 -0.085 0.000 2.270 362 K HA 0.606 5.258 4.320 0.553 0.000 0.255 362 K C -0.835 175.659 176.600 -0.175 0.000 0.936 362 K CA -0.645 55.571 56.287 -0.119 0.000 0.809 362 K CB 2.539 34.983 32.500 -0.094 0.000 1.131 362 K HN 0.449 nan 8.250 nan 0.000 0.427 363 L N 4.079 125.165 121.223 -0.229 0.000 2.418 363 L HA 0.284 4.956 4.340 0.553 0.000 0.265 363 L C -1.357 175.359 176.870 -0.256 0.000 1.143 363 L CA -1.559 53.112 54.840 -0.281 0.000 0.809 363 L CB 0.393 42.211 42.059 -0.401 0.000 1.124 363 L HN 0.421 nan 8.230 nan 0.000 0.456 364 P HA 0.069 nan 4.420 nan 0.000 0.274 364 P C -0.541 176.610 177.300 -0.249 0.000 1.260 364 P CA -0.508 62.444 63.100 -0.247 0.000 0.793 364 P CB 0.402 31.958 31.700 -0.240 0.000 1.048 365 S N -0.706 114.890 115.700 -0.173 0.000 2.572 365 S HA -0.010 4.792 4.470 0.553 0.000 0.267 365 S C 1.303 175.804 174.600 -0.165 0.000 1.361 365 S CA -0.146 57.971 58.200 -0.139 0.000 1.009 365 S CB 0.419 63.565 63.200 -0.089 0.000 0.888 365 S HN 0.582 nan 8.310 nan 0.000 0.553 366 K N 1.055 121.383 120.400 -0.119 0.000 2.097 366 K HA -0.191 4.461 4.320 0.553 0.000 0.206 366 K C 2.242 178.798 176.600 -0.074 0.000 1.049 366 K CA 1.716 57.940 56.287 -0.105 0.000 0.933 366 K CB -0.335 32.126 32.500 -0.065 0.000 0.717 366 K HN 0.898 nan 8.250 nan 0.000 0.442 367 E N 0.153 120.323 120.200 -0.051 0.000 2.106 367 E HA -0.224 4.458 4.350 0.553 0.000 0.192 367 E C 1.870 178.464 176.600 -0.010 0.000 0.984 367 E CA 1.121 57.509 56.400 -0.021 0.000 0.806 367 E CB -0.189 29.502 29.700 -0.015 0.000 0.750 367 E HN 0.379 nan 8.360 nan 0.000 0.458 368 E N 0.610 120.788 120.200 -0.037 0.000 2.150 368 E HA -0.195 4.487 4.350 0.553 0.000 0.193 368 E C 2.207 178.815 176.600 0.013 0.000 0.985 368 E CA 0.904 57.299 56.400 -0.009 0.000 0.814 368 E CB 0.105 29.781 29.700 -0.040 0.000 0.752 368 E HN 0.404 nan 8.360 nan 0.000 0.466 369 Q N 0.017 119.744 119.800 -0.122 0.000 2.079 369 Q HA -0.107 4.565 4.340 0.553 0.000 0.200 369 Q C 2.354 178.468 176.000 0.191 0.000 0.974 369 Q CA 0.954 56.655 55.803 -0.171 0.000 0.840 369 Q CB 0.055 28.537 28.738 -0.427 0.000 0.898 369 Q HN 0.325 nan 8.270 nan 0.000 0.430 370 L N 0.725 122.011 121.223 0.105 0.000 2.131 370 L HA -0.211 4.461 4.340 0.553 0.000 0.210 370 L C 2.520 179.482 176.870 0.153 0.000 1.092 370 L CA 1.131 56.053 54.840 0.138 0.000 0.759 370 L CB -0.386 41.715 42.059 0.071 0.000 0.903 370 L HN 0.193 nan 8.230 nan 0.000 0.435 371 K N -0.164 120.317 120.400 0.136 0.000 2.026 371 K HA -0.272 4.380 4.320 0.553 0.000 0.208 371 K C 2.125 178.816 176.600 0.152 0.000 1.048 371 K CA 1.849 58.204 56.287 0.113 0.000 0.929 371 K CB -0.383 32.172 32.500 0.092 0.000 0.713 371 K HN 0.286 nan 8.250 nan 0.000 0.439 372 W N 2.190 123.550 121.300 0.100 0.000 2.321 372 W HA -0.292 4.700 4.660 0.552 0.000 0.306 372 W C 2.248 178.809 176.519 0.070 0.000 1.217 372 W CA 2.348 59.776 57.345 0.138 0.000 1.257 372 W CB -0.276 29.376 29.460 0.320 0.000 1.145 372 W HN 0.294 nan 8.180 nan 0.000 0.509 373 Q N -0.061 119.856 119.800 0.194 0.000 2.079 373 Q HA -0.223 4.449 4.340 0.553 0.000 0.200 373 Q C 1.870 177.776 176.000 -0.157 0.000 0.974 373 Q CA 2.008 57.757 55.803 -0.089 0.000 0.840 373 Q CB -0.455 28.405 28.738 0.205 0.000 0.898 373 Q HN 0.158 nan 8.270 nan 0.000 0.430 374 D N 0.634 121.017 120.400 -0.028 0.000 2.123 374 D HA -0.182 4.790 4.640 0.553 0.000 0.196 374 D C 1.653 177.920 176.300 -0.054 0.000 0.992 374 D CA 1.379 55.371 54.000 -0.014 0.000 0.833 374 D CB -0.077 40.726 40.800 0.005 0.000 0.954 374 D HN 0.455 nan 8.370 nan 0.000 0.455 375 E N 0.004 120.135 120.200 -0.114 0.000 2.150 375 E HA -0.108 4.574 4.350 0.553 0.000 0.193 375 E C 1.180 177.680 176.600 -0.166 0.000 0.985 375 E CA -0.082 56.259 56.400 -0.099 0.000 0.814 375 E CB 0.043 29.674 29.700 -0.115 0.000 0.752 375 E HN 0.147 nan 8.360 nan 0.000 0.466 379 S N 1.955 117.537 115.700 -0.197 0.000 2.419 379 S HA -0.083 4.718 4.470 0.553 0.000 0.233 379 S C 1.832 176.280 174.600 -0.254 0.000 1.016 379 S CA 1.446 59.476 58.200 -0.284 0.000 0.974 379 S CB -0.794 62.306 63.200 -0.166 0.000 0.786 379 S HN 0.499 nan 8.310 nan 0.000 0.492 380 L N 1.073 122.171 121.223 -0.208 0.000 2.275 380 L HA 0.048 4.719 4.340 0.553 0.000 0.215 380 L C 0.840 177.620 176.870 -0.149 0.000 1.119 380 L CA 0.465 55.208 54.840 -0.162 0.000 0.790 380 L CB -0.994 40.981 42.059 -0.140 0.000 0.919 380 L HN 0.278 nan 8.230 nan 0.000 0.443 381 S N 0.354 115.939 115.700 -0.192 0.000 3.559 381 S HA -0.201 4.601 4.470 0.553 0.000 0.369 381 S C 1.277 175.822 174.600 -0.092 0.000 0.987 381 S CA 0.568 58.668 58.200 -0.167 0.000 1.187 381 S CB -1.608 61.487 63.200 -0.175 0.000 0.914 381 S HN 0.857 nan 8.310 nan 0.000 0.480 382 G N -0.264 108.497 108.800 -0.065 0.000 2.189 382 G HA2 -0.150 4.142 3.960 0.553 0.000 0.267 382 G HA3 -0.150 4.142 3.960 0.553 0.000 0.267 382 G C 0.238 175.116 174.900 -0.038 0.000 0.975 382 G CA 0.300 45.378 45.100 -0.037 0.000 0.644 382 G HN 2.013 nan 8.290 nan 0.000 0.537 383 A N 0.497 123.286 122.820 -0.052 0.000 3.126 383 A HA 0.574 5.226 4.320 0.553 0.000 0.268 383 A C 1.454 179.006 177.584 -0.054 0.000 1.605 383 A CA 0.489 52.502 52.037 -0.041 0.000 1.305 383 A CB -0.265 18.711 19.000 -0.040 0.000 1.160 383 A HN 0.277 nan 8.150 nan 0.000 0.609 384 N N 1.676 120.340 118.700 -0.061 0.000 2.272 384 N HA -0.128 4.944 4.740 0.553 0.000 0.185 384 N C 0.955 176.393 175.510 -0.121 0.000 1.014 384 N CA 1.000 53.969 53.050 -0.135 0.000 0.870 384 N CB -0.205 38.221 38.487 -0.101 0.000 0.975 384 N HN 0.890 nan 8.380 nan 0.000 0.433 388 H N 0.484 119.632 119.070 0.129 0.000 2.524 388 H HA 0.319 5.208 4.556 0.554 0.000 0.280 388 H C 0.389 175.580 175.328 -0.229 0.000 1.018 388 H CA 0.752 56.689 56.048 -0.185 0.000 1.165 388 H CB 0.496 30.154 29.762 -0.173 0.000 1.411 388 H HN -0.001 nan 8.280 nan 0.000 0.569 389 S N 1.096 116.790 115.700 -0.011 0.000 2.528 389 S HA 0.245 5.047 4.470 0.553 0.000 0.277 389 S C 0.616 175.229 174.600 0.022 0.000 1.297 389 S CA -0.535 57.700 58.200 0.058 0.000 1.052 389 S CB 0.124 63.441 63.200 0.194 0.000 0.917 389 S HN 0.363 nan 8.310 nan 0.000 0.492 390 L N 3.899 125.156 121.223 0.056 0.000 3.083 390 L HA 0.334 5.006 4.340 0.553 0.000 0.286 390 L C 0.036 176.987 176.870 0.135 0.000 1.307 390 L CA -0.552 54.305 54.840 0.028 0.000 0.897 390 L CB 0.453 42.461 42.059 -0.086 0.000 1.306 390 L HN 0.548 nan 8.230 nan 0.000 0.569 391 D N 0.783 121.294 120.400 0.184 0.000 2.506 391 D HA -0.129 4.843 4.640 0.553 0.000 0.234 391 D C -0.076 176.341 176.300 0.195 0.000 1.143 391 D CA 0.342 54.470 54.000 0.214 0.000 0.871 391 D CB 0.636 41.508 40.800 0.120 0.000 1.190 391 D HN 0.095 nan 8.370 nan 0.000 0.459 392 Y N 4.319 124.712 120.300 0.154 0.000 2.903 392 Y HA 0.003 4.885 4.550 0.553 0.000 0.338 392 Y C -1.143 174.812 175.900 0.092 0.000 1.265 392 Y CA -0.810 57.374 58.100 0.140 0.000 1.532 392 Y CB 0.703 39.248 38.460 0.141 0.000 1.293 392 Y HN 0.338 nan 8.280 nan 0.000 0.609 393 P HA 0.039 nan 4.420 nan 0.000 0.257 393 P C 0.239 177.330 177.300 -0.348 0.000 1.281 393 P CA 0.589 63.018 63.100 -1.118 0.000 0.826 393 P CB 0.299 31.359 31.700 -1.067 0.000 1.237 394 K N 1.167 121.487 120.400 -0.133 0.000 2.032 394 K HA -0.162 4.490 4.320 0.553 0.000 0.209 394 K C 1.845 178.467 176.600 0.037 0.000 1.048 394 K CA 1.968 58.238 56.287 -0.029 0.000 0.927 394 K CB -0.388 32.111 32.500 -0.001 0.000 0.712 394 K HN 0.292 nan 8.250 nan 0.000 0.441 395 D N 1.026 121.483 120.400 0.094 0.000 2.117 395 D HA -0.168 4.803 4.640 0.553 0.000 0.197 395 D C 1.815 178.149 176.300 0.057 0.000 0.987 395 D CA 1.544 55.614 54.000 0.116 0.000 0.829 395 D CB -0.392 40.526 40.800 0.197 0.000 0.961 395 D HN 0.142 nan 8.370 nan 0.000 0.460 396 A N 0.651 123.580 122.820 0.181 0.000 1.877 396 A HA -0.145 4.506 4.320 0.553 0.000 0.216 396 A C 2.456 180.015 177.584 -0.042 0.000 1.186 396 A CA 2.472 54.614 52.037 0.174 0.000 0.620 396 A CB -1.153 18.122 19.000 0.457 0.000 0.822 396 A HN 0.340 nan 8.150 nan 0.000 0.443 397 T N -1.557 112.976 114.554 -0.036 0.000 2.708 397 T HA -0.172 4.510 4.350 0.553 0.000 0.266 397 T C 1.804 176.450 174.700 -0.090 0.000 1.037 397 T CA 1.694 63.754 62.100 -0.067 0.000 1.146 397 T CB -0.454 68.387 68.868 -0.044 0.000 0.865 397 T HN 0.556 nan 8.240 nan 0.000 0.435 398 Y N 1.710 121.908 120.300 -0.169 0.000 2.097 398 Y HA -0.117 4.764 4.550 0.553 0.000 0.282 398 Y C 2.049 177.777 175.900 -0.287 0.000 1.152 398 Y CA 1.055 59.031 58.100 -0.207 0.000 1.136 398 Y CB -0.511 37.878 38.460 -0.118 0.000 0.975 398 Y HN 0.176 nan 8.280 nan 0.000 0.498 399 I N 0.233 120.627 120.570 -0.293 0.000 2.315 399 I HA -0.316 4.186 4.170 0.553 0.000 0.248 399 I C 1.714 177.613 176.117 -0.364 0.000 1.117 399 I CA 1.319 62.366 61.300 -0.421 0.000 1.404 399 I CB -0.502 37.187 38.000 -0.520 0.000 1.071 399 I HN 0.285 nan 8.210 nan 0.000 0.419 400 N N 0.965 119.464 118.700 -0.336 0.000 2.331 400 N HA -0.164 4.908 4.740 0.553 0.000 0.180 400 N C 1.721 177.130 175.510 -0.168 0.000 1.019 400 N CA 0.950 53.866 53.050 -0.223 0.000 0.881 400 N CB -0.202 38.092 38.487 -0.322 0.000 0.972 400 N HN 0.391 nan 8.380 nan 0.000 0.435 401 K N 0.534 120.700 120.400 -0.390 0.000 2.001 401 K HA -0.038 4.614 4.320 0.553 0.000 0.208 401 K C 1.626 177.656 176.600 -0.950 0.000 1.048 401 K CA 0.781 56.669 56.287 -0.665 0.000 0.932 401 K CB -0.040 31.971 32.500 -0.816 0.000 0.715 401 K HN -0.085 nan 8.250 nan 0.000 0.437 402 L N 1.304 121.978 121.223 -0.916 0.000 2.083 402 L HA -0.197 4.475 4.340 0.553 0.000 0.209 402 L C 2.591 179.301 176.870 -0.268 0.000 1.083 402 L CA 1.716 56.106 54.840 -0.750 0.000 0.752 402 L CB -1.021 40.625 42.059 -0.687 0.000 0.899 402 L HN 0.438 nan 8.230 nan 0.000 0.433 403 H N -0.009 118.925 119.070 -0.226 0.000 2.321 403 H HA -0.162 4.726 4.556 0.553 0.000 0.300 403 H C 1.430 176.766 175.328 0.014 0.000 1.087 403 H CA 1.995 58.026 56.048 -0.029 0.000 1.319 403 H CB 0.147 29.971 29.762 0.103 0.000 1.379 403 H HN 0.318 nan 8.280 nan 0.000 0.501 404 D N -0.168 120.334 120.400 0.171 0.000 2.178 404 D HA -0.136 4.836 4.640 0.553 0.000 0.202 404 D C 2.179 178.589 176.300 0.183 0.000 0.974 404 D CA 0.464 54.563 54.000 0.165 0.000 0.841 404 D CB -0.502 40.403 40.800 0.175 0.000 0.953 404 D HN 0.448 nan 8.370 nan 0.000 0.478 405 W N 0.934 122.203 121.300 -0.052 0.000 2.381 405 W HA -0.070 4.922 4.660 0.553 0.000 0.301 405 W C 2.461 178.997 176.519 0.030 0.000 1.205 405 W CA -0.355 56.968 57.345 -0.037 0.000 1.285 405 W CB -1.359 28.004 29.460 -0.161 0.000 1.133 405 W HN 0.062 nan 8.180 nan 0.000 0.521 406 C N 0.323 119.771 119.300 0.246 0.000 2.422 406 C HA -0.144 4.648 4.460 0.553 0.000 0.279 406 C C 2.526 177.559 174.990 0.072 0.000 1.305 406 C CA 0.678 59.805 59.018 0.180 0.000 1.757 406 C CB -0.859 26.949 27.740 0.114 0.000 1.962 406 C HN 0.154 nan 8.230 nan 0.000 0.499 407 K N 0.653 121.048 120.400 -0.009 0.000 2.280 407 K HA -0.087 4.565 4.320 0.553 0.000 0.202 407 K C 1.965 178.584 176.600 0.032 0.000 1.047 407 K CA 1.065 57.337 56.287 -0.026 0.000 0.942 407 K CB -0.424 32.043 32.500 -0.056 0.000 0.739 407 K HN 0.567 nan 8.250 nan 0.000 0.457 408 Q N 0.161 120.005 119.800 0.072 0.000 2.378 408 Q HA 0.084 4.756 4.340 0.553 0.000 0.205 408 Q C 0.528 176.559 176.000 0.052 0.000 0.954 408 Q CA 0.147 55.988 55.803 0.063 0.000 0.901 408 Q CB -0.333 28.449 28.738 0.073 0.000 0.981 408 Q HN 0.183 nan 8.270 nan 0.000 0.483 409 A N 1.945 124.805 122.820 0.067 0.000 2.555 409 A HA 0.241 4.893 4.320 0.553 0.000 0.233 409 A C 0.442 178.046 177.584 0.032 0.000 1.060 409 A CA 0.756 52.826 52.037 0.055 0.000 0.759 409 A CB 0.040 19.081 19.000 0.070 0.000 0.995 409 A HN 0.305 nan 8.150 nan 0.000 0.506 410 T N 0.573 115.140 114.554 0.021 0.000 2.923 410 T HA 0.735 5.417 4.350 0.553 0.000 0.311 410 T C -3.003 171.699 174.700 0.003 0.000 1.183 410 T CA -1.313 60.793 62.100 0.011 0.000 1.020 410 T CB 1.978 70.850 68.868 0.007 0.000 1.165 410 T HN 0.568 nan 8.240 nan 0.000 0.482 411 P HA 0.414 nan 4.420 nan 0.000 0.276 411 P C -0.373 176.929 177.300 0.004 0.000 1.261 411 P CA -0.508 62.592 63.100 -0.000 0.000 0.800 411 P CB 0.761 32.458 31.700 -0.006 0.000 1.066 412 V N 1.731 121.648 119.914 0.006 0.000 2.637 412 V HA 0.058 4.510 4.120 0.553 0.000 0.296 412 V C 0.930 177.028 176.094 0.006 0.000 1.046 412 V CA 0.049 62.355 62.300 0.009 0.000 1.066 412 V CB -0.032 31.796 31.823 0.008 0.000 0.968 412 V HN 0.318 nan 8.190 nan 0.000 0.483 413 L N 3.106 124.335 121.223 0.011 0.000 2.387 413 L HA 0.411 5.083 4.340 0.553 0.000 0.266 413 L C 1.583 178.460 176.870 0.011 0.000 1.059 413 L CA -0.374 54.471 54.840 0.008 0.000 0.801 413 L CB 0.888 42.954 42.059 0.012 0.000 1.223 413 L HN 0.674 nan 8.230 nan 0.000 0.456 414 E N 0.459 120.664 120.200 0.008 0.000 2.085 414 E HA -0.137 4.545 4.350 0.553 0.000 0.194 414 E C -0.188 176.420 176.600 0.014 0.000 0.994 414 E CA 1.133 57.538 56.400 0.008 0.000 0.801 414 E CB 0.459 30.163 29.700 0.006 0.000 0.743 414 E HN 0.420 nan 8.360 nan 0.000 0.453 415 E N 1.459 121.671 120.200 0.020 0.000 2.186 415 E HA 0.185 4.867 4.350 0.553 0.000 0.255 415 E C -1.192 175.438 176.600 0.050 0.000 0.881 415 E CA -0.238 56.180 56.400 0.030 0.000 0.752 415 E CB 1.482 31.200 29.700 0.030 0.000 1.176 415 E HN 0.108 nan 8.360 nan 0.000 0.421 416 E N 2.140 122.370 120.200 0.049 0.000 2.130 416 E HA 0.131 4.813 4.350 0.553 0.000 0.284 416 E C -0.133 176.531 176.600 0.106 0.000 1.018 416 E CA -0.710 55.736 56.400 0.076 0.000 0.817 416 E CB 0.821 30.549 29.700 0.046 0.000 1.078 416 E HN 0.342 nan 8.360 nan 0.000 0.396 417 F N 6.636 126.593 119.950 0.011 0.000 2.590 417 F HA 0.036 4.894 4.527 0.551 0.000 0.389 417 F C -1.659 174.158 175.800 0.029 0.000 1.049 417 F CA -1.312 56.698 58.000 0.016 0.000 1.199 417 F CB 0.422 39.431 39.000 0.016 0.000 1.058 417 F HN 0.228 nan 8.300 nan 0.000 0.556 418 P HA 0.064 nan 4.420 nan 0.000 0.271 418 P C -1.169 175.999 177.300 -0.220 0.000 1.218 418 P CA -0.307 62.630 63.100 -0.273 0.000 0.780 418 P CB 1.187 32.746 31.700 -0.234 0.000 0.901 419 S N 3.416 119.111 115.700 -0.008 0.000 2.437 419 S HA 0.446 5.248 4.470 0.553 0.000 0.305 419 S C -2.123 172.600 174.600 0.206 0.000 1.109 419 S CA -1.192 57.065 58.200 0.096 0.000 1.099 419 S CB 0.883 64.119 63.200 0.061 0.000 1.004 419 S HN 0.437 nan 8.310 nan 0.000 0.475 420 P HA 0.206 nan 4.420 nan 0.000 0.272 420 P C -1.344 176.043 177.300 0.145 0.000 1.230 420 P CA -0.244 62.935 63.100 0.131 0.000 0.788 420 P CB 0.455 32.186 31.700 0.051 0.000 0.949 421 Y N 0.399 120.687 120.300 -0.020 0.000 2.433 421 Y HA 0.443 5.325 4.550 0.553 0.000 0.337 421 Y C -1.640 174.343 175.900 0.139 0.000 1.026 421 Y CA -0.744 57.274 58.100 -0.137 0.000 1.037 421 Y CB 1.360 39.581 38.460 -0.400 0.000 1.245 421 Y HN 0.298 nan 8.280 nan 0.000 0.443 422 W N 5.863 126.827 121.300 -0.561 0.000 2.278 422 W HA 0.598 5.589 4.660 0.551 0.000 0.317 422 W C 0.362 176.658 176.519 -0.372 0.000 1.030 422 W CA -1.281 55.874 57.345 -0.317 0.000 1.334 422 W CB 1.260 30.602 29.460 -0.198 0.000 1.215 422 W HN 0.795 nan 8.180 nan 0.000 0.405 423 G N 1.088 109.944 108.800 0.094 0.000 2.508 423 G HA2 0.029 4.321 3.960 0.553 0.000 0.278 423 G HA3 0.029 4.321 3.960 0.553 0.000 0.278 423 G C 0.772 175.704 174.900 0.053 0.000 1.389 423 G CA -0.228 44.946 45.100 0.123 0.000 1.050 423 G HN 0.505 nan 8.290 nan 0.000 0.522 424 E N -0.659 119.575 120.200 0.057 0.000 2.085 424 E HA -0.201 4.481 4.350 0.553 0.000 0.194 424 E C 2.212 178.799 176.600 -0.022 0.000 0.994 424 E CA 1.570 57.986 56.400 0.028 0.000 0.801 424 E CB -0.079 29.640 29.700 0.032 0.000 0.743 424 E HN 0.506 nan 8.360 nan 0.000 0.453 425 K N 0.109 120.489 120.400 -0.032 0.000 2.009 425 K HA -0.221 4.431 4.320 0.553 0.000 0.210 425 K C 2.035 178.540 176.600 -0.159 0.000 1.049 425 K CA 1.900 58.140 56.287 -0.078 0.000 0.929 425 K CB 0.047 32.513 32.500 -0.058 0.000 0.714 425 K HN 0.010 nan 8.250 nan 0.000 0.440 426 E N 0.280 120.367 120.200 -0.188 0.000 2.031 426 E HA -0.136 4.546 4.350 0.553 0.000 0.193 426 E C 2.034 178.343 176.600 -0.484 0.000 0.994 426 E CA 1.285 57.438 56.400 -0.411 0.000 0.800 426 E CB -0.068 29.327 29.700 -0.508 0.000 0.752 426 E HN 0.222 nan 8.360 nan 0.000 0.447 427 R N 0.157 120.509 120.500 -0.246 0.000 2.103 427 R HA -0.159 4.513 4.340 0.553 0.000 0.242 427 R C 2.556 178.639 176.300 -0.361 0.000 1.142 427 R CA 1.488 57.490 56.100 -0.163 0.000 0.960 427 R CB -0.586 29.794 30.300 0.133 0.000 0.858 427 R HN 0.120 nan 8.270 nan 0.000 0.439 428 S N 0.742 116.297 115.700 -0.241 0.000 2.359 428 S HA -0.126 4.676 4.470 0.553 0.000 0.224 428 S C 1.956 176.379 174.600 -0.295 0.000 1.035 428 S CA 1.156 59.220 58.200 -0.227 0.000 1.018 428 S CB -0.133 62.984 63.200 -0.138 0.000 0.876 428 S HN 0.233 nan 8.310 nan 0.000 0.448 429 I N 0.896 121.271 120.570 -0.325 0.000 2.226 429 I HA -0.138 4.364 4.170 0.553 0.000 0.245 429 I C 2.754 178.631 176.117 -0.400 0.000 1.100 429 I CA 1.430 62.531 61.300 -0.332 0.000 1.374 429 I CB -0.326 37.458 38.000 -0.360 0.000 1.057 429 I HN 0.273 nan 8.210 nan 0.000 0.413 430 R N 1.327 121.498 120.500 -0.548 0.000 2.092 430 R HA -0.185 4.487 4.340 0.553 0.000 0.231 430 R C 2.073 178.052 176.300 -0.534 0.000 1.119 430 R CA 1.597 57.368 56.100 -0.548 0.000 0.970 430 R CB -0.395 29.536 30.300 -0.616 0.000 0.864 430 R HN 0.370 nan 8.270 nan 0.000 0.440 431 E N -0.259 119.489 120.200 -0.752 0.000 2.107 431 E HA -0.078 4.604 4.350 0.553 0.000 0.191 431 E C -0.159 176.326 176.600 -0.192 0.000 0.982 431 E CA 0.585 56.629 56.400 -0.593 0.000 0.809 431 E CB 0.120 29.494 29.700 -0.544 0.000 0.756 431 E HN 0.355 nan 8.360 nan 0.000 0.459 435 S N 0.993 116.783 115.700 0.151 0.000 2.377 435 S HA -0.037 4.765 4.470 0.553 0.000 0.223 435 S C 1.553 176.184 174.600 0.052 0.000 1.030 435 S CA 1.168 59.420 58.200 0.087 0.000 0.970 435 S CB -0.169 63.066 63.200 0.057 0.000 0.830 435 S HN 0.122 nan 8.310 nan 0.000 0.473 436 I N 1.543 122.136 120.570 0.039 0.000 2.286 436 I HA -0.193 4.309 4.170 0.553 0.000 0.248 436 I C 2.682 178.850 176.117 0.085 0.000 1.115 436 I CA 1.124 62.464 61.300 0.067 0.000 1.392 436 I CB -0.267 37.768 38.000 0.059 0.000 1.065 436 I HN 0.225 nan 8.210 nan 0.000 0.418 437 R N 1.420 121.876 120.500 -0.074 0.000 2.062 437 R HA -0.129 4.543 4.340 0.553 0.000 0.229 437 R C 2.431 178.653 176.300 -0.130 0.000 1.128 437 R CA 1.485 57.255 56.100 -0.550 0.000 0.960 437 R CB -0.270 29.655 30.300 -0.625 0.000 0.855 437 R HN 0.288 nan 8.270 nan 0.000 0.432 438 A N 1.532 124.366 122.820 0.024 0.000 1.908 438 A HA -0.223 4.429 4.320 0.553 0.000 0.218 438 A C 2.123 179.746 177.584 0.065 0.000 1.181 438 A CA 1.772 53.860 52.037 0.084 0.000 0.627 438 A CB -0.554 18.492 19.000 0.077 0.000 0.818 438 A HN 0.437 nan 8.150 nan 0.000 0.445 439 K N -1.732 118.695 120.400 0.046 0.000 2.097 439 K HA -0.131 4.521 4.320 0.553 0.000 0.205 439 K C 1.799 178.408 176.600 0.014 0.000 1.050 439 K CA 1.381 57.687 56.287 0.031 0.000 0.938 439 K CB -0.296 32.226 32.500 0.037 0.000 0.718 439 K HN 0.401 nan 8.250 nan 0.000 0.442 440 F N 0.636 120.491 119.950 -0.159 0.000 2.102 440 F HA -0.114 4.742 4.527 0.550 0.000 0.298 440 F C 1.153 176.740 175.800 -0.354 0.000 1.105 440 F CA 1.499 59.327 58.000 -0.286 0.000 1.239 440 F CB -0.135 38.608 39.000 -0.429 0.000 0.991 440 F HN -0.058 nan 8.300 nan 0.000 0.474 441 F N 0.689 120.615 119.950 -0.040 0.000 2.664 441 F HA 0.290 5.147 4.527 0.550 0.000 0.301 441 F C 1.547 177.282 175.800 -0.108 0.000 1.126 441 F CA 0.247 58.179 58.000 -0.112 0.000 1.373 441 F CB -0.538 38.441 39.000 -0.034 0.000 1.042 441 F HN 0.098 nan 8.300 nan 0.000 0.535 442 G N 2.702 111.509 108.800 0.011 0.000 2.393 442 G HA2 -0.301 3.990 3.960 0.553 0.000 0.299 442 G HA3 -0.301 3.990 3.960 0.553 0.000 0.299 442 G C 0.059 174.973 174.900 0.023 0.000 0.990 442 G CA 0.849 45.948 45.100 -0.001 0.000 1.118 442 G HN 0.602 nan 8.290 nan 0.000 0.513 443 I N -5.354 115.242 120.570 0.043 0.000 3.516 443 I HA 0.996 5.498 4.170 0.553 0.000 0.297 443 I C 0.707 176.832 176.117 0.013 0.000 1.139 443 I CA -0.338 60.975 61.300 0.022 0.000 1.020 443 I CB 1.273 39.286 38.000 0.022 0.000 1.341 443 I HN 1.396 nan 8.210 nan 0.000 0.490 444 E N 0.000 120.198 120.200 -0.004 0.000 2.725 444 E HA 0.000 4.682 4.350 0.553 0.000 0.291 444 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 444 E CB 0.000 29.702 29.700 0.003 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440