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 3ifh_1_3 DATA FIRST_RESID 3 DATA SEQUENCE GSMKDPSLLR HQAYIGGEWQ AADSDATFEV FDPATGESLG TVPKMGAAET DATA SEQUENCE ARAIEAAQAA WAGWRMKTAK ERAAILRRWF DLVIANSDDL ALILTTEQGK DATA SEQUENCE PLAEAKGEIA YAASFIEWFA EEGKRVAGDT LPTPDANKRI VVVKEPIGVC DATA SEQUENCE AAITPWNFPA AMIARKVGPA LAAGCPIVVK PAESTPFSAL AMAFLAERAG DATA SEQUENCE VPKGVLSVVI GDPKAIGTEI TSNPIVRKLS FTGSTAVGRL LMAQSAPTVK DATA SEQUENCE KLTLELGGNA PFIVFDDADL DAAVEGAIAS KYRNNGQTCV CTNRFFVHER DATA SEQUENCE VYDAFADKLA AAVSKLKVGR GTESGATLGP LINEAAVKKV ESHIADALAK DATA SEQUENCE GASLMTGGKR HALGHGFFEP TVLTGVKPDM DVAKEETFGP LAPLFRFASE DATA SEQUENCE EELVRLANDT EFGLAAYLYS RDIGRVWRVA EALEYGMVGI NTGLISNEVA DATA SEQUENCE PFGGVKQSGL GREGSHYGID DYVVIKYLCV AV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.867 174.900 -0.055 0.000 0.946 3 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 4 S N -0.028 115.638 115.700 -0.057 0.000 2.751 4 S HA 0.701 5.171 4.470 0.000 0.000 0.247 4 S C 0.078 174.655 174.600 -0.038 0.000 1.103 4 S CA -0.455 57.719 58.200 -0.042 0.000 1.090 4 S CB -0.081 63.095 63.200 -0.039 0.000 0.928 4 S HN 0.206 nan 8.310 nan 0.000 0.502 5 M N 0.381 119.957 119.600 -0.041 0.000 2.531 5 M HA 0.499 4.979 4.480 0.000 0.000 0.286 5 M C 0.176 176.461 176.300 -0.025 0.000 1.232 5 M CA -0.816 54.464 55.300 -0.033 0.000 0.877 5 M CB 1.918 34.492 32.600 -0.043 0.000 1.726 5 M HN -0.192 nan 8.290 nan 0.000 0.463 6 K N 0.175 120.566 120.400 -0.015 0.000 2.152 6 K HA -0.107 4.213 4.320 0.000 0.000 0.206 6 K C 0.187 176.783 176.600 -0.006 0.000 1.048 6 K CA 1.205 57.487 56.287 -0.009 0.000 0.933 6 K CB -0.005 32.494 32.500 -0.003 0.000 0.721 6 K HN 0.443 nan 8.250 nan 0.000 0.447 7 D N -0.683 119.714 120.400 -0.005 0.000 2.408 7 D HA 0.115 4.755 4.640 0.000 0.000 0.261 7 D C -2.128 174.155 176.300 -0.027 0.000 1.190 7 D CA -2.228 51.774 54.000 0.003 0.000 0.910 7 D CB 1.266 42.089 40.800 0.038 0.000 1.097 7 D HN -0.124 nan 8.370 nan 0.000 0.522 8 P HA -0.084 nan 4.420 nan 0.000 0.225 8 P C 1.101 178.315 177.300 -0.142 0.000 1.156 8 P CA 0.483 63.530 63.100 -0.089 0.000 0.787 8 P CB 0.154 31.809 31.700 -0.075 0.000 0.802 9 S N -0.817 114.796 115.700 -0.144 0.000 2.603 9 S HA 0.006 4.476 4.470 0.000 0.000 0.229 9 S C 1.901 176.223 174.600 -0.462 0.000 0.972 9 S CA 0.203 58.230 58.200 -0.288 0.000 0.935 9 S CB -1.451 61.614 63.200 -0.226 0.000 0.769 9 S HN 0.078 nan 8.310 nan 0.000 0.536 10 L N -0.022 121.066 121.223 -0.225 0.000 2.141 10 L HA 0.149 4.489 4.340 0.000 0.000 0.209 10 L C 1.044 177.767 176.870 -0.246 0.000 1.094 10 L CA 0.464 55.213 54.840 -0.151 0.000 0.763 10 L CB -0.363 41.691 42.059 -0.007 0.000 0.908 10 L HN 0.355 nan 8.230 nan 0.000 0.437 11 L N 1.581 122.619 121.223 -0.308 0.000 2.385 11 L HA 0.140 4.480 4.340 0.000 0.000 0.281 11 L C 0.078 176.645 176.870 -0.504 0.000 1.106 11 L CA 0.302 54.885 54.840 -0.429 0.000 0.856 11 L CB 0.031 41.781 42.059 -0.515 0.000 1.186 11 L HN 0.011 nan 8.230 nan 0.000 0.453 12 R N 4.292 124.558 120.500 -0.390 0.000 2.540 12 R HA 0.360 4.700 4.340 0.000 0.000 0.287 12 R C 0.027 176.152 176.300 -0.291 0.000 0.980 12 R CA -0.539 55.327 56.100 -0.390 0.000 0.966 12 R CB 1.007 31.119 30.300 -0.314 0.000 1.106 12 R HN 0.647 nan 8.270 nan 0.000 0.480 13 H N 0.041 119.100 119.070 -0.017 0.000 3.058 13 H HA 0.247 4.804 4.556 0.000 0.000 0.266 13 H C -0.097 175.264 175.328 0.054 0.000 1.135 13 H CA 0.049 56.131 56.048 0.057 0.000 1.174 13 H CB 1.587 31.347 29.762 -0.003 0.000 1.581 13 H HN 0.409 nan 8.280 nan 0.000 0.553 14 Q N 0.220 120.128 119.800 0.180 0.000 2.241 14 Q HA 0.691 5.031 4.340 0.000 0.000 0.262 14 Q C -0.457 175.796 176.000 0.423 0.000 1.014 14 Q CA -0.934 55.036 55.803 0.278 0.000 0.885 14 Q CB 2.692 31.624 28.738 0.324 0.000 1.311 14 Q HN 0.181 nan 8.270 nan 0.000 0.461 15 A N 0.652 123.669 122.820 0.329 0.000 2.295 15 A HA 0.411 4.731 4.320 0.000 0.000 0.318 15 A C -1.656 176.032 177.584 0.172 0.000 1.134 15 A CA -0.294 51.890 52.037 0.245 0.000 0.827 15 A CB 0.504 19.584 19.000 0.133 0.000 1.136 15 A HN 0.638 nan 8.150 nan 0.000 0.493 16 Y N 2.776 122.921 120.300 -0.258 0.000 2.434 16 Y HA 0.480 5.030 4.550 0.000 0.000 0.341 16 Y C -0.756 174.939 175.900 -0.341 0.000 0.965 16 Y CA -1.483 56.250 58.100 -0.612 0.000 1.205 16 Y CB 0.657 38.542 38.460 -0.959 0.000 1.121 16 Y HN 0.372 nan 8.280 nan 0.000 0.507 17 I N 5.355 125.649 120.570 -0.460 0.000 2.437 17 I HA 0.292 4.462 4.170 0.000 0.000 0.279 17 I C 0.873 176.720 176.117 -0.450 0.000 1.028 17 I CA -0.690 60.392 61.300 -0.363 0.000 1.142 17 I CB 0.818 38.720 38.000 -0.163 0.000 1.266 17 I HN 0.839 nan 8.210 nan 0.000 0.461 18 G N 4.607 113.102 108.800 -0.508 0.000 2.273 18 G HA2 -0.078 3.882 3.960 0.000 0.000 0.280 18 G HA3 -0.078 3.882 3.960 0.000 0.000 0.280 18 G C 1.019 175.650 174.900 -0.449 0.000 1.047 18 G CA 0.697 45.556 45.100 -0.402 0.000 0.869 18 G HN 1.571 nan 8.290 nan 0.000 0.502 19 G N -1.682 106.636 108.800 -0.803 0.000 2.217 19 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 19 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 19 G C 0.057 174.797 174.900 -0.268 0.000 0.990 19 G CA 0.923 45.703 45.100 -0.534 0.000 0.627 19 G HN 1.129 nan 8.290 nan 0.000 0.522 20 E N -0.738 119.262 120.200 -0.334 0.000 2.222 20 E HA 0.538 4.888 4.350 0.000 0.000 0.267 20 E C -0.696 175.907 176.600 0.005 0.000 0.884 20 E CA -0.995 55.391 56.400 -0.024 0.000 0.764 20 E CB 0.959 30.667 29.700 0.014 0.000 1.169 20 E HN 0.297 nan 8.360 nan 0.000 0.413 21 W N 3.713 125.166 121.300 0.255 0.000 2.266 21 W HA 0.212 4.872 4.660 0.000 0.000 0.317 21 W C 0.409 176.996 176.519 0.113 0.000 1.310 21 W CA 0.010 57.488 57.345 0.222 0.000 1.207 21 W CB 0.533 30.097 29.460 0.173 0.000 1.199 21 W HN 0.367 nan 8.180 nan 0.000 0.544 22 Q N 1.771 121.751 119.800 0.300 0.000 2.590 22 Q HA 0.857 5.197 4.340 0.000 0.000 0.295 22 Q C -1.368 174.730 176.000 0.162 0.000 0.973 22 Q CA -1.304 54.611 55.803 0.186 0.000 0.768 22 Q CB 1.582 30.385 28.738 0.108 0.000 1.479 22 Q HN 0.426 nan 8.270 nan 0.000 0.419 23 A N 0.611 123.500 122.820 0.116 0.000 2.282 23 A HA 0.871 5.191 4.320 0.000 0.000 0.324 23 A C -0.203 177.426 177.584 0.074 0.000 1.119 23 A CA -0.210 51.884 52.037 0.095 0.000 0.880 23 A CB 0.837 19.884 19.000 0.078 0.000 1.294 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 A N -0.017 122.846 122.820 0.070 0.000 2.555 24 A HA 0.242 4.562 4.320 0.000 0.000 0.233 24 A C 0.613 178.225 177.584 0.047 0.000 1.060 24 A CA 0.482 52.555 52.037 0.060 0.000 0.759 24 A CB -0.261 18.779 19.000 0.067 0.000 0.995 24 A HN 0.763 nan 8.150 nan 0.000 0.506 25 D N 0.452 120.875 120.400 0.038 0.000 2.203 25 D HA -0.095 4.545 4.640 0.000 0.000 0.199 25 D C 1.010 177.328 176.300 0.030 0.000 0.997 25 D CA 2.112 56.130 54.000 0.030 0.000 0.863 25 D CB -0.209 40.605 40.800 0.023 0.000 0.928 25 D HN 0.617 nan 8.370 nan 0.000 0.458 26 S N -0.091 115.629 115.700 0.033 0.000 2.456 26 S HA 0.297 4.767 4.470 0.000 0.000 0.316 26 S C -0.214 174.409 174.600 0.039 0.000 1.089 26 S CA -0.955 57.264 58.200 0.033 0.000 1.101 26 S CB 1.794 65.012 63.200 0.031 0.000 0.995 26 S HN -0.220 nan 8.310 nan 0.000 0.468 27 D N 2.577 122.999 120.400 0.036 0.000 2.486 27 D HA 0.193 4.833 4.640 0.000 0.000 0.264 27 D C 0.945 177.270 176.300 0.042 0.000 1.305 27 D CA 0.541 54.563 54.000 0.038 0.000 0.986 27 D CB -0.516 40.302 40.800 0.029 0.000 0.980 27 D HN 0.813 nan 8.370 nan 0.000 0.492 28 A N 0.436 123.288 122.820 0.052 0.000 2.425 28 A HA 0.500 4.820 4.320 0.000 0.000 0.242 28 A C 0.943 178.577 177.584 0.082 0.000 1.077 28 A CA -0.152 51.925 52.037 0.066 0.000 0.781 28 A CB 0.387 19.430 19.000 0.072 0.000 1.020 28 A HN 0.270 nan 8.150 nan 0.000 0.494 29 T N -1.466 113.144 114.554 0.093 0.000 2.812 29 T HA 0.790 5.140 4.350 0.000 0.000 0.294 29 T C -0.489 174.331 174.700 0.200 0.000 1.159 29 T CA -0.276 61.880 62.100 0.093 0.000 1.008 29 T CB 1.219 70.088 68.868 0.002 0.000 1.289 29 T HN 1.466 nan 8.240 nan 0.000 0.514 30 F N -1.446 118.515 119.950 0.019 0.000 2.675 30 F HA 0.889 5.416 4.527 0.000 0.000 0.324 30 F C -0.831 174.965 175.800 -0.007 0.000 1.106 30 F CA -1.179 56.834 58.000 0.022 0.000 0.970 30 F CB 1.645 40.663 39.000 0.030 0.000 1.385 30 F HN 0.811 nan 8.300 nan 0.000 0.489 31 E N 1.113 121.336 120.200 0.038 0.000 2.238 31 E HA 0.635 4.985 4.350 0.000 0.000 0.267 31 E C -1.819 174.626 176.600 -0.257 0.000 0.887 31 E CA -1.074 55.197 56.400 -0.214 0.000 0.769 31 E CB 2.670 32.248 29.700 -0.204 0.000 1.187 31 E HN 0.623 nan 8.360 nan 0.000 0.416 32 V N 4.057 123.722 119.914 -0.415 0.000 2.513 32 V HA 0.493 4.613 4.120 0.000 0.000 0.299 32 V C -0.686 175.178 176.094 -0.383 0.000 1.035 32 V CA -0.608 61.556 62.300 -0.227 0.000 0.889 32 V CB 0.865 32.603 31.823 -0.142 0.000 0.988 32 V HN 0.519 nan 8.190 nan 0.000 0.440 33 F N 1.108 121.114 119.950 0.094 0.000 2.561 33 F HA 0.436 4.963 4.527 0.000 0.000 0.321 33 F C 0.341 176.172 175.800 0.051 0.000 1.065 33 F CA -0.827 57.218 58.000 0.075 0.000 0.934 33 F CB 1.345 40.385 39.000 0.067 0.000 1.215 33 F HN 0.437 nan 8.300 nan 0.000 0.471 34 D N 3.844 124.370 120.400 0.210 0.000 2.343 34 D HA 0.112 4.752 4.640 0.000 0.000 0.255 34 D C -1.715 174.604 176.300 0.032 0.000 1.187 34 D CA -1.705 52.349 54.000 0.090 0.000 0.875 34 D CB 1.593 42.421 40.800 0.047 0.000 1.136 34 D HN 0.197 nan 8.370 nan 0.000 0.469 35 P HA 0.035 nan 4.420 nan 0.000 0.242 35 P C 0.300 177.479 177.300 -0.202 0.000 1.197 35 P CA 0.288 63.336 63.100 -0.086 0.000 0.765 35 P CB 0.472 32.101 31.700 -0.118 0.000 0.936 36 A N -0.880 121.827 122.820 -0.189 0.000 2.138 36 A HA 0.176 4.496 4.320 0.000 0.000 0.203 36 A C 1.801 179.254 177.584 -0.218 0.000 1.286 36 A CA 0.809 52.798 52.037 -0.080 0.000 0.929 36 A CB -0.355 18.735 19.000 0.151 0.000 0.975 36 A HN 0.132 nan 8.150 nan 0.000 0.480 37 T N -2.323 112.033 114.554 -0.329 0.000 2.999 37 T HA 0.393 4.743 4.350 0.000 0.000 0.247 37 T C 1.563 176.078 174.700 -0.307 0.000 1.012 37 T CA 0.952 62.896 62.100 -0.260 0.000 1.048 37 T CB 0.479 69.321 68.868 -0.043 0.000 1.020 37 T HN 1.384 nan 8.240 nan 0.000 0.478 38 G N 2.708 111.374 108.800 -0.224 0.000 2.205 38 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 38 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 38 G C 0.046 175.101 174.900 0.259 0.000 0.980 38 G CA 0.425 45.623 45.100 0.163 0.000 0.632 38 G HN 0.792 nan 8.290 nan 0.000 0.533 39 E N 0.943 121.251 120.200 0.180 0.000 2.373 39 E HA 0.528 4.878 4.350 0.000 0.000 0.267 39 E C 0.615 177.354 176.600 0.231 0.000 1.032 39 E CA 0.085 56.602 56.400 0.194 0.000 0.889 39 E CB 1.035 30.796 29.700 0.101 0.000 0.984 39 E HN 0.391 nan 8.360 nan 0.000 0.425 40 S N 1.037 116.849 115.700 0.187 0.000 2.558 40 S HA 0.072 4.542 4.470 0.000 0.000 0.287 40 S C 0.526 175.092 174.600 -0.056 0.000 1.321 40 S CA 0.361 58.532 58.200 -0.049 0.000 1.048 40 S CB 0.435 63.595 63.200 -0.067 0.000 0.844 40 S HN 0.777 nan 8.310 nan 0.000 0.512 41 L N 2.358 123.513 121.223 -0.114 0.000 2.966 41 L HA 0.721 5.061 4.340 0.000 0.000 0.262 41 L C 1.177 178.103 176.870 0.093 0.000 1.165 41 L CA 0.581 55.423 54.840 0.004 0.000 0.978 41 L CB -1.161 40.960 42.059 0.102 0.000 1.337 41 L HN 1.518 nan 8.230 nan 0.000 0.563 42 G N -0.997 107.809 108.800 0.010 0.000 2.434 42 G HA2 0.390 4.350 3.960 0.000 0.000 0.671 42 G HA3 0.390 4.350 3.960 0.000 0.000 0.671 42 G C -0.118 174.795 174.900 0.023 0.000 1.280 42 G CA 0.377 45.515 45.100 0.063 0.000 0.975 42 G HN 1.757 nan 8.290 nan 0.000 0.510 43 T N -2.270 112.295 114.554 0.017 0.000 2.895 43 T HA 0.893 5.244 4.350 0.000 0.000 0.283 43 T C 0.181 174.863 174.700 -0.030 0.000 1.014 43 T CA 0.128 62.180 62.100 -0.079 0.000 1.037 43 T CB 1.607 70.419 68.868 -0.092 0.000 1.006 43 T HN 2.167 nan 8.240 nan 0.000 0.468 44 V N -1.064 118.663 119.914 -0.311 0.000 3.007 44 V HA 0.716 4.836 4.120 0.000 0.000 0.311 44 V C -3.145 172.805 176.094 -0.240 0.000 1.120 44 V CA -3.238 58.877 62.300 -0.309 0.000 0.980 44 V CB 1.454 32.935 31.823 -0.571 0.000 1.033 44 V HN 0.693 nan 8.190 nan 0.000 0.429 45 P HA 0.146 nan 4.420 nan 0.000 0.266 45 P C -0.844 176.588 177.300 0.220 0.000 1.195 45 P CA 0.057 63.204 63.100 0.079 0.000 0.768 45 P CB 0.348 32.106 31.700 0.098 0.000 0.838 46 K N 4.757 125.306 120.400 0.248 0.000 2.231 46 K HA 0.281 4.601 4.320 0.000 0.000 0.255 46 K C -0.224 176.460 176.600 0.140 0.000 1.108 46 K CA -0.117 56.332 56.287 0.270 0.000 0.997 46 K CB -0.338 32.308 32.500 0.244 0.000 1.549 46 K HN 0.406 nan 8.250 nan 0.000 0.419 47 M N 1.345 121.020 119.600 0.124 0.000 2.513 47 M HA 0.502 4.982 4.480 0.000 0.000 0.291 47 M C 0.702 177.031 176.300 0.048 0.000 1.190 47 M CA -0.697 54.648 55.300 0.075 0.000 0.960 47 M CB 1.710 34.350 32.600 0.068 0.000 1.517 47 M HN 0.694 nan 8.290 nan 0.000 0.499 48 G N -0.768 108.050 108.800 0.031 0.000 3.003 48 G HA2 0.565 4.525 3.960 0.000 0.000 0.243 48 G HA3 0.565 4.525 3.960 0.000 0.000 0.243 48 G C 0.310 175.216 174.900 0.010 0.000 1.176 48 G CA 0.096 45.206 45.100 0.017 0.000 0.812 48 G HN 0.717 nan 8.290 nan 0.000 0.584 49 A N -0.342 122.481 122.820 0.005 0.000 1.892 49 A HA 0.162 4.482 4.320 0.000 0.000 0.218 49 A C 2.722 180.305 177.584 -0.002 0.000 1.188 49 A CA 3.276 55.313 52.037 -0.001 0.000 0.631 49 A CB -1.116 17.883 19.000 -0.002 0.000 0.822 49 A HN 1.584 nan 8.150 nan 0.000 0.447 50 A N -0.392 122.429 122.820 0.001 0.000 1.877 50 A HA -0.141 4.179 4.320 0.000 0.000 0.216 50 A C 1.900 179.481 177.584 -0.004 0.000 1.186 50 A CA 1.934 53.971 52.037 -0.000 0.000 0.620 50 A CB -0.549 18.454 19.000 0.004 0.000 0.822 50 A HN 0.537 nan 8.150 nan 0.000 0.443 51 E N -0.492 119.708 120.200 0.000 0.000 2.077 51 E HA -0.093 4.257 4.350 0.000 0.000 0.193 51 E C 2.077 178.665 176.600 -0.019 0.000 0.989 51 E CA 1.733 58.130 56.400 -0.005 0.000 0.800 51 E CB -0.483 29.222 29.700 0.009 0.000 0.746 51 E HN 0.597 nan 8.360 nan 0.000 0.452 52 T N 0.456 115.002 114.554 -0.013 0.000 2.788 52 T HA -0.144 4.206 4.350 0.000 0.000 0.268 52 T C 1.947 176.630 174.700 -0.029 0.000 1.044 52 T CA 1.171 63.258 62.100 -0.021 0.000 1.139 52 T CB -0.297 68.564 68.868 -0.011 0.000 0.867 52 T HN 0.278 nan 8.240 nan 0.000 0.454 53 A N 1.592 124.398 122.820 -0.023 0.000 1.930 53 A HA -0.062 4.258 4.320 0.000 0.000 0.217 53 A C 2.388 179.953 177.584 -0.032 0.000 1.175 53 A CA 1.324 53.346 52.037 -0.024 0.000 0.627 53 A CB -0.461 18.529 19.000 -0.016 0.000 0.815 53 A HN 0.358 nan 8.150 nan 0.000 0.443 54 R N -0.639 119.840 120.500 -0.035 0.000 2.092 54 R HA -0.024 4.316 4.340 0.000 0.000 0.231 54 R C 2.491 178.750 176.300 -0.069 0.000 1.119 54 R CA 1.081 57.154 56.100 -0.045 0.000 0.970 54 R CB -0.421 29.854 30.300 -0.041 0.000 0.864 54 R HN 0.515 nan 8.270 nan 0.000 0.440 55 A N 1.149 123.921 122.820 -0.079 0.000 1.873 55 A HA -0.216 4.104 4.320 0.000 0.000 0.218 55 A C 2.110 179.634 177.584 -0.099 0.000 1.193 55 A CA 1.598 53.570 52.037 -0.109 0.000 0.629 55 A CB -0.604 18.336 19.000 -0.101 0.000 0.826 55 A HN 0.230 nan 8.150 nan 0.000 0.447 56 I N -0.927 119.600 120.570 -0.072 0.000 2.252 56 I HA -0.231 3.939 4.170 0.000 0.000 0.245 56 I C 2.481 178.566 176.117 -0.053 0.000 1.102 56 I CA 1.652 62.913 61.300 -0.065 0.000 1.385 56 I CB -0.342 37.627 38.000 -0.051 0.000 1.064 56 I HN 0.373 nan 8.210 nan 0.000 0.414 57 E N 0.646 120.821 120.200 -0.042 0.000 2.150 57 E HA -0.176 4.174 4.350 0.000 0.000 0.193 57 E C 2.273 178.856 176.600 -0.028 0.000 0.985 57 E CA 1.214 57.599 56.400 -0.025 0.000 0.814 57 E CB -0.119 29.569 29.700 -0.020 0.000 0.752 57 E HN 0.510 nan 8.360 nan 0.000 0.466 58 A N 0.951 123.738 122.820 -0.054 0.000 1.897 58 A HA -0.021 4.299 4.320 0.000 0.000 0.215 58 A C 2.346 179.892 177.584 -0.064 0.000 1.181 58 A CA 1.378 53.375 52.037 -0.067 0.000 0.620 58 A CB -0.636 18.297 19.000 -0.112 0.000 0.821 58 A HN 0.300 nan 8.150 nan 0.000 0.443 59 A N -0.559 122.211 122.820 -0.083 0.000 1.883 59 A HA -0.279 4.041 4.320 0.000 0.000 0.217 59 A C 2.228 179.805 177.584 -0.013 0.000 1.186 59 A CA 1.955 53.941 52.037 -0.085 0.000 0.624 59 A CB -0.678 18.250 19.000 -0.119 0.000 0.822 59 A HN 0.655 nan 8.150 nan 0.000 0.444 60 Q N -0.741 119.065 119.800 0.009 0.000 2.084 60 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 60 Q C 2.168 178.268 176.000 0.166 0.000 0.978 60 Q CA 1.539 57.402 55.803 0.101 0.000 0.844 60 Q CB -0.321 28.462 28.738 0.074 0.000 0.898 60 Q HN 0.612 nan 8.270 nan 0.000 0.426 61 A N 0.368 123.241 122.820 0.089 0.000 2.015 61 A HA -0.010 4.310 4.320 0.000 0.000 0.219 61 A C 2.117 179.759 177.584 0.097 0.000 1.163 61 A CA 1.366 53.450 52.037 0.080 0.000 0.646 61 A CB -0.554 18.467 19.000 0.034 0.000 0.806 61 A HN 0.515 nan 8.150 nan 0.000 0.448 62 A N -1.989 120.888 122.820 0.094 0.000 2.119 62 A HA 0.010 4.330 4.320 0.000 0.000 0.216 62 A C 1.768 179.502 177.584 0.250 0.000 1.152 62 A CA 1.056 53.154 52.037 0.102 0.000 0.708 62 A CB -0.613 18.385 19.000 -0.004 0.000 0.805 62 A HN 0.764 nan 8.150 nan 0.000 0.460 63 W N 1.116 122.455 121.300 0.066 0.000 2.354 63 W HA -0.163 4.497 4.660 0.000 0.000 0.315 63 W C 2.435 179.034 176.519 0.134 0.000 1.206 63 W CA 1.588 59.007 57.345 0.123 0.000 1.290 63 W CB -0.821 28.689 29.460 0.083 0.000 1.152 63 W HN 0.351 nan 8.180 nan 0.000 0.489 64 A N 0.488 123.355 122.820 0.078 0.000 1.917 64 A HA -0.112 4.208 4.320 0.000 0.000 0.219 64 A C 2.306 179.885 177.584 -0.009 0.000 1.182 64 A CA 2.496 54.473 52.037 -0.100 0.000 0.633 64 A CB -1.583 17.373 19.000 -0.072 0.000 0.819 64 A HN 0.402 nan 8.150 nan 0.000 0.448 65 G N -1.941 106.914 108.800 0.090 0.000 2.402 65 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 65 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 65 G C 1.551 176.569 174.900 0.196 0.000 1.162 65 G CA 0.820 45.989 45.100 0.115 0.000 0.777 65 G HN 0.691 nan 8.290 nan 0.000 0.539 66 W N 2.436 123.770 121.300 0.057 0.000 2.407 66 W HA -0.107 4.553 4.660 0.000 0.000 0.305 66 W C 2.839 179.403 176.519 0.076 0.000 1.196 66 W CA 1.218 58.612 57.345 0.082 0.000 1.311 66 W CB 0.055 29.598 29.460 0.138 0.000 1.135 66 W HN 0.292 nan 8.180 nan 0.000 0.514 67 R N 0.445 120.990 120.500 0.075 0.000 2.152 67 R HA -0.196 4.144 4.340 0.000 0.000 0.232 67 R C 2.130 178.335 176.300 -0.159 0.000 1.117 67 R CA 1.711 57.751 56.100 -0.101 0.000 0.981 67 R CB -1.157 29.061 30.300 -0.137 0.000 0.870 67 R HN 0.253 nan 8.270 nan 0.000 0.451 68 M N 1.311 120.841 119.600 -0.118 0.000 2.374 68 M HA 0.011 4.491 4.480 0.000 0.000 0.264 68 M C -0.095 176.137 176.300 -0.114 0.000 1.067 68 M CA 1.155 56.392 55.300 -0.104 0.000 1.103 68 M CB 0.230 32.790 32.600 -0.067 0.000 1.402 68 M HN 0.024 nan 8.290 nan 0.000 0.444 69 K N 1.947 122.253 120.400 -0.157 0.000 2.382 69 K HA 0.054 4.374 4.320 0.000 0.000 0.275 69 K C 0.389 176.864 176.600 -0.208 0.000 1.009 69 K CA 0.145 56.322 56.287 -0.184 0.000 0.970 69 K CB 0.334 32.669 32.500 -0.274 0.000 0.934 69 K HN 0.289 nan 8.250 nan 0.000 0.479 70 T N -0.904 113.561 114.554 -0.148 0.000 2.856 70 T HA 0.134 4.484 4.350 0.000 0.000 0.306 70 T C 1.440 176.045 174.700 -0.160 0.000 1.062 70 T CA -0.274 61.748 62.100 -0.130 0.000 1.083 70 T CB 1.311 70.127 68.868 -0.087 0.000 0.984 70 T HN 0.577 nan 8.240 nan 0.000 0.542 71 A N 1.384 124.124 122.820 -0.134 0.000 2.032 71 A HA -0.140 4.180 4.320 0.000 0.000 0.221 71 A C 2.377 179.898 177.584 -0.105 0.000 1.165 71 A CA 2.042 54.002 52.037 -0.129 0.000 0.645 71 A CB -0.868 18.079 19.000 -0.089 0.000 0.807 71 A HN 0.973 nan 8.150 nan 0.000 0.453 72 K N -0.498 119.851 120.400 -0.085 0.000 2.031 72 K HA -0.117 4.203 4.320 0.000 0.000 0.205 72 K C 1.930 178.501 176.600 -0.048 0.000 1.049 72 K CA 1.391 57.643 56.287 -0.058 0.000 0.939 72 K CB -0.145 32.325 32.500 -0.049 0.000 0.717 72 K HN 0.595 nan 8.250 nan 0.000 0.438 73 E N 0.032 120.193 120.200 -0.065 0.000 2.160 73 E HA -0.184 4.166 4.350 0.000 0.000 0.195 73 E C 2.014 178.581 176.600 -0.055 0.000 0.991 73 E CA 1.121 57.490 56.400 -0.051 0.000 0.810 73 E CB 0.085 29.745 29.700 -0.066 0.000 0.742 73 E HN 0.218 nan 8.360 nan 0.000 0.466 74 R N -0.066 120.346 120.500 -0.147 0.000 2.153 74 R HA 0.032 4.372 4.340 0.000 0.000 0.218 74 R C 2.201 178.530 176.300 0.048 0.000 1.072 74 R CA 0.791 56.799 56.100 -0.154 0.000 0.990 74 R CB -0.024 30.026 30.300 -0.417 0.000 0.889 74 R HN 0.087 nan 8.270 nan 0.000 0.452 75 A N 1.184 124.014 122.820 0.016 0.000 1.968 75 A HA 0.006 4.326 4.320 0.000 0.000 0.217 75 A C 2.317 179.948 177.584 0.079 0.000 1.169 75 A CA 1.294 53.358 52.037 0.046 0.000 0.638 75 A CB -0.358 18.638 19.000 -0.006 0.000 0.812 75 A HN 0.336 nan 8.150 nan 0.000 0.446 76 A N 0.451 123.311 122.820 0.067 0.000 1.865 76 A HA -0.138 4.182 4.320 0.000 0.000 0.217 76 A C 2.087 179.754 177.584 0.138 0.000 1.191 76 A CA 1.673 53.761 52.037 0.084 0.000 0.623 76 A CB -0.702 18.336 19.000 0.063 0.000 0.826 76 A HN 0.485 nan 8.150 nan 0.000 0.444 77 I N -0.470 120.203 120.570 0.172 0.000 2.286 77 I HA -0.248 3.922 4.170 0.000 0.000 0.248 77 I C 2.328 178.615 176.117 0.283 0.000 1.115 77 I CA 1.047 62.481 61.300 0.223 0.000 1.392 77 I CB -0.301 37.873 38.000 0.290 0.000 1.065 77 I HN 0.277 nan 8.210 nan 0.000 0.418 78 L N 0.083 121.493 121.223 0.311 0.000 2.156 78 L HA -0.142 4.198 4.340 0.000 0.000 0.208 78 L C 2.718 179.809 176.870 0.368 0.000 1.095 78 L CA 1.053 56.134 54.840 0.401 0.000 0.770 78 L CB -0.417 41.854 42.059 0.353 0.000 0.914 78 L HN 0.177 nan 8.230 nan 0.000 0.439 79 R N -0.058 120.592 120.500 0.250 0.000 2.115 79 R HA -0.075 4.265 4.340 0.000 0.000 0.226 79 R C 2.443 178.941 176.300 0.330 0.000 1.100 79 R CA 0.851 57.093 56.100 0.235 0.000 0.980 79 R CB 0.051 30.422 30.300 0.118 0.000 0.875 79 R HN 0.213 nan 8.270 nan 0.000 0.445 80 R N -0.686 119.976 120.500 0.270 0.000 2.075 80 R HA -0.180 4.160 4.340 0.000 0.000 0.232 80 R C 1.892 178.367 176.300 0.291 0.000 1.126 80 R CA 1.565 57.806 56.100 0.234 0.000 0.963 80 R CB -0.481 29.926 30.300 0.178 0.000 0.858 80 R HN 0.319 nan 8.270 nan 0.000 0.435 81 W N 1.328 122.707 121.300 0.131 0.000 2.333 81 W HA -0.271 4.389 4.660 0.000 0.000 0.316 81 W C 1.925 178.531 176.519 0.145 0.000 1.215 81 W CA 1.262 58.676 57.345 0.116 0.000 1.278 81 W CB -1.023 28.512 29.460 0.125 0.000 1.154 81 W HN 0.041 nan 8.180 nan 0.000 0.486 82 F N 1.850 121.821 119.950 0.035 0.000 2.120 82 F HA -0.287 4.240 4.527 0.000 0.000 0.300 82 F C 2.012 177.791 175.800 -0.035 0.000 1.095 82 F CA 2.677 60.617 58.000 -0.100 0.000 1.249 82 F CB -0.745 38.234 39.000 -0.034 0.000 0.995 82 F HN -0.222 nan 8.300 nan 0.000 0.480 83 D N 0.569 120.962 120.400 -0.012 0.000 2.144 83 D HA -0.141 4.499 4.640 0.000 0.000 0.199 83 D C 2.396 178.614 176.300 -0.136 0.000 0.984 83 D CA 1.452 55.377 54.000 -0.125 0.000 0.834 83 D CB -0.347 40.497 40.800 0.072 0.000 0.955 83 D HN 0.366 nan 8.370 nan 0.000 0.465 84 L N -0.042 121.162 121.223 -0.032 0.000 2.109 84 L HA -0.096 4.244 4.340 0.000 0.000 0.207 84 L C 2.473 179.314 176.870 -0.049 0.000 1.086 84 L CA 0.418 55.258 54.840 -0.001 0.000 0.760 84 L CB -0.334 41.782 42.059 0.095 0.000 0.910 84 L HN -0.062 nan 8.230 nan 0.000 0.437 85 V N 0.070 119.912 119.914 -0.121 0.000 2.332 85 V HA -0.298 3.822 4.120 0.000 0.000 0.248 85 V C 2.456 178.444 176.094 -0.177 0.000 1.055 85 V CA 1.478 63.685 62.300 -0.155 0.000 1.038 85 V CB -0.352 31.310 31.823 -0.269 0.000 0.651 85 V HN 0.286 nan 8.190 nan 0.000 0.450 86 I N 0.463 120.853 120.570 -0.299 0.000 2.202 86 I HA -0.168 4.002 4.170 0.000 0.000 0.242 86 I C 2.736 178.768 176.117 -0.143 0.000 1.091 86 I CA 1.863 63.005 61.300 -0.264 0.000 1.368 86 I CB -1.593 36.149 38.000 -0.429 0.000 1.058 86 I HN 0.306 nan 8.210 nan 0.000 0.410 87 A N 0.925 123.673 122.820 -0.121 0.000 1.917 87 A HA -0.198 4.122 4.320 0.000 0.000 0.219 87 A C 1.745 179.309 177.584 -0.034 0.000 1.182 87 A CA 1.745 53.746 52.037 -0.060 0.000 0.633 87 A CB -0.730 18.247 19.000 -0.039 0.000 0.819 87 A HN 0.554 nan 8.150 nan 0.000 0.448 88 N N -0.285 118.399 118.700 -0.026 0.000 2.279 88 N HA 0.051 4.791 4.740 0.000 0.000 0.226 88 N C 1.105 176.613 175.510 -0.004 0.000 1.126 88 N CA 0.577 53.627 53.050 -0.001 0.000 0.846 88 N CB 0.494 38.998 38.487 0.030 0.000 1.050 88 N HN 0.457 nan 8.380 nan 0.000 0.502 89 S N 1.548 117.233 115.700 -0.024 0.000 2.374 89 S HA -0.175 4.295 4.470 0.000 0.000 0.227 89 S C 1.485 176.085 174.600 0.000 0.000 1.037 89 S CA 1.316 59.505 58.200 -0.018 0.000 1.024 89 S CB 0.053 63.234 63.200 -0.032 0.000 0.861 89 S HN 0.244 nan 8.310 nan 0.000 0.456 90 D N 0.858 121.257 120.400 -0.001 0.000 2.097 90 D HA -0.080 4.560 4.640 0.000 0.000 0.197 90 D C 1.657 177.960 176.300 0.005 0.000 0.984 90 D CA 1.224 55.225 54.000 0.003 0.000 0.826 90 D CB -0.413 40.387 40.800 -0.000 0.000 0.973 90 D HN 0.476 nan 8.370 nan 0.000 0.460 91 D N 0.502 120.905 120.400 0.004 0.000 2.097 91 D HA -0.091 4.549 4.640 0.000 0.000 0.197 91 D C 2.422 178.728 176.300 0.010 0.000 0.984 91 D CA 0.366 54.367 54.000 0.001 0.000 0.826 91 D CB -0.331 40.470 40.800 0.001 0.000 0.973 91 D HN 0.253 nan 8.370 nan 0.000 0.460 92 L N 0.892 122.130 121.223 0.025 0.000 2.131 92 L HA -0.154 4.187 4.340 0.000 0.000 0.210 92 L C 2.584 179.479 176.870 0.042 0.000 1.092 92 L CA 0.974 55.840 54.840 0.043 0.000 0.759 92 L CB -0.444 41.646 42.059 0.052 0.000 0.903 92 L HN -0.027 nan 8.230 nan 0.000 0.435 93 A N 0.056 122.895 122.820 0.031 0.000 1.902 93 A HA -0.222 4.098 4.320 0.000 0.000 0.217 93 A C 2.219 179.819 177.584 0.026 0.000 1.181 93 A CA 1.748 53.805 52.037 0.032 0.000 0.623 93 A CB -0.601 18.414 19.000 0.025 0.000 0.818 93 A HN 0.324 nan 8.150 nan 0.000 0.443 94 L N -0.166 121.066 121.223 0.014 0.000 2.044 94 L HA -0.030 4.310 4.340 0.000 0.000 0.205 94 L C 2.255 179.127 176.870 0.002 0.000 1.075 94 L CA 1.551 56.394 54.840 0.004 0.000 0.747 94 L CB -0.401 41.653 42.059 -0.009 0.000 0.903 94 L HN 0.426 nan 8.230 nan 0.000 0.435 95 I N -0.828 119.741 120.570 -0.002 0.000 2.151 95 I HA -0.367 3.803 4.170 0.000 0.000 0.243 95 I C 2.502 178.650 176.117 0.053 0.000 1.080 95 I CA 1.787 63.087 61.300 -0.001 0.000 1.339 95 I CB -0.355 37.645 38.000 -0.000 0.000 1.039 95 I HN 0.327 nan 8.210 nan 0.000 0.409 96 L N -0.027 121.234 121.223 0.064 0.000 2.046 96 L HA -0.238 4.102 4.340 0.000 0.000 0.208 96 L C 2.591 179.496 176.870 0.057 0.000 1.077 96 L CA 1.692 56.578 54.840 0.076 0.000 0.747 96 L CB -0.310 41.792 42.059 0.072 0.000 0.896 96 L HN 0.244 nan 8.230 nan 0.000 0.432 97 T N -1.071 113.506 114.554 0.039 0.000 2.701 97 T HA -0.181 4.169 4.350 0.000 0.000 0.263 97 T C 1.729 176.447 174.700 0.031 0.000 1.040 97 T CA 1.940 64.057 62.100 0.028 0.000 1.147 97 T CB -0.315 68.567 68.868 0.024 0.000 0.865 97 T HN 0.428 nan 8.240 nan 0.000 0.426 98 T N 2.354 116.926 114.554 0.030 0.000 2.624 98 T HA -0.205 4.145 4.350 0.000 0.000 0.268 98 T C 1.998 176.731 174.700 0.054 0.000 1.041 98 T CA 1.933 64.051 62.100 0.030 0.000 1.159 98 T CB -0.408 68.465 68.868 0.007 0.000 0.863 98 T HN 0.766 nan 8.240 nan 0.000 0.434 99 E N 0.086 120.339 120.200 0.089 0.000 2.230 99 E HA -0.060 4.291 4.350 0.000 0.000 0.192 99 E C 2.272 178.927 176.600 0.091 0.000 0.987 99 E CA 0.606 57.085 56.400 0.132 0.000 0.841 99 E CB -0.053 29.787 29.700 0.234 0.000 0.783 99 E HN 0.363 nan 8.360 nan 0.000 0.481 100 Q N -0.028 119.814 119.800 0.070 0.000 2.462 100 Q HA 0.095 4.435 4.340 0.000 0.000 0.224 100 Q C 1.212 177.216 176.000 0.005 0.000 0.911 100 Q CA 1.443 57.281 55.803 0.059 0.000 0.925 100 Q CB 1.174 29.964 28.738 0.087 0.000 1.063 100 Q HN 0.455 nan 8.270 nan 0.000 0.572 101 G N 1.666 110.464 108.800 -0.004 0.000 2.296 101 G HA2 -0.205 3.755 3.960 0.000 0.000 0.188 101 G HA3 -0.205 3.755 3.960 0.000 0.000 0.188 101 G C -0.122 174.765 174.900 -0.022 0.000 1.000 101 G CA 0.081 45.159 45.100 -0.037 0.000 0.672 101 G HN 0.376 nan 8.290 nan 0.000 0.483 102 K N 1.169 121.557 120.400 -0.020 0.000 2.355 102 K HA 0.519 4.840 4.320 0.000 0.000 0.270 102 K C -2.614 173.989 176.600 0.005 0.000 1.003 102 K CA -1.395 54.879 56.287 -0.022 0.000 0.957 102 K CB 0.579 33.041 32.500 -0.063 0.000 0.939 102 K HN 0.023 nan 8.250 nan 0.000 0.482 103 P HA -0.151 nan 4.420 nan 0.000 0.264 103 P C 0.816 178.128 177.300 0.021 0.000 1.179 103 P CA -0.121 62.994 63.100 0.025 0.000 0.763 103 P CB 0.356 32.072 31.700 0.025 0.000 0.806 104 L N 2.919 124.155 121.223 0.023 0.000 2.189 104 L HA -0.244 4.096 4.340 0.000 0.000 0.214 104 L C 1.878 178.761 176.870 0.022 0.000 1.097 104 L CA 2.504 57.357 54.840 0.021 0.000 0.764 104 L CB -1.242 40.828 42.059 0.019 0.000 0.900 104 L HN 0.397 nan 8.230 nan 0.000 0.436 105 A N -0.834 121.999 122.820 0.022 0.000 1.929 105 A HA -0.173 4.147 4.320 0.000 0.000 0.216 105 A C 2.097 179.698 177.584 0.029 0.000 1.176 105 A CA 1.068 53.119 52.037 0.023 0.000 0.628 105 A CB -0.262 18.750 19.000 0.020 0.000 0.816 105 A HN 0.483 nan 8.150 nan 0.000 0.444 106 E N -0.154 120.062 120.200 0.027 0.000 2.072 106 E HA -0.088 4.262 4.350 0.000 0.000 0.191 106 E C 2.350 178.976 176.600 0.043 0.000 0.985 106 E CA 0.839 57.258 56.400 0.031 0.000 0.801 106 E CB -0.272 29.436 29.700 0.013 0.000 0.750 106 E HN 0.590 nan 8.360 nan 0.000 0.452 107 A N 1.734 124.574 122.820 0.033 0.000 1.917 107 A HA -0.254 4.066 4.320 0.000 0.000 0.219 107 A C 1.975 179.595 177.584 0.059 0.000 1.182 107 A CA 1.580 53.643 52.037 0.043 0.000 0.633 107 A CB -0.328 18.692 19.000 0.032 0.000 0.819 107 A HN 0.052 nan 8.150 nan 0.000 0.448 108 K N -1.082 119.346 120.400 0.048 0.000 2.103 108 K HA -0.061 4.259 4.320 0.000 0.000 0.204 108 K C 2.160 178.797 176.600 0.062 0.000 1.052 108 K CA 0.865 57.179 56.287 0.046 0.000 0.945 108 K CB -0.379 32.139 32.500 0.031 0.000 0.722 108 K HN 0.482 nan 8.250 nan 0.000 0.443 109 G N 1.318 110.158 108.800 0.067 0.000 2.418 109 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 109 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 109 G C 1.312 176.294 174.900 0.137 0.000 1.158 109 G CA 0.691 45.838 45.100 0.078 0.000 0.771 109 G HN 0.364 nan 8.290 nan 0.000 0.545 110 E N -0.142 120.160 120.200 0.170 0.000 2.153 110 E HA -0.113 4.237 4.350 0.000 0.000 0.194 110 E C 2.399 179.149 176.600 0.249 0.000 0.988 110 E CA 0.499 57.067 56.400 0.280 0.000 0.811 110 E CB -0.029 29.851 29.700 0.300 0.000 0.746 110 E HN 0.337 nan 8.360 nan 0.000 0.466 111 I N 1.016 121.678 120.570 0.152 0.000 2.233 111 I HA -0.173 3.998 4.170 0.000 0.000 0.243 111 I C 2.542 178.712 176.117 0.089 0.000 1.093 111 I CA 1.182 62.541 61.300 0.098 0.000 1.380 111 I CB -1.672 36.357 38.000 0.049 0.000 1.067 111 I HN 0.104 nan 8.210 nan 0.000 0.413 112 A N 0.165 123.045 122.820 0.100 0.000 1.908 112 A HA -0.284 4.036 4.320 0.000 0.000 0.218 112 A C 2.389 180.064 177.584 0.151 0.000 1.181 112 A CA 1.568 53.662 52.037 0.094 0.000 0.627 112 A CB -1.149 17.901 19.000 0.083 0.000 0.818 112 A HN 0.421 nan 8.150 nan 0.000 0.445 113 Y N 0.563 120.890 120.300 0.046 0.000 2.070 113 Y HA -0.144 4.406 4.550 0.000 0.000 0.280 113 Y C 2.803 178.813 175.900 0.183 0.000 1.148 113 Y CA 1.257 59.393 58.100 0.060 0.000 1.125 113 Y CB -0.898 37.619 38.460 0.094 0.000 0.975 113 Y HN 0.319 nan 8.280 nan 0.000 0.492 114 A N 0.363 123.319 122.820 0.227 0.000 1.892 114 A HA -0.219 4.101 4.320 0.000 0.000 0.218 114 A C 2.462 180.102 177.584 0.093 0.000 1.188 114 A CA 2.532 54.654 52.037 0.141 0.000 0.631 114 A CB -1.614 17.435 19.000 0.081 0.000 0.822 114 A HN 0.609 nan 8.150 nan 0.000 0.447 115 A N 0.066 122.922 122.820 0.061 0.000 1.972 115 A HA -0.081 4.239 4.320 0.000 0.000 0.219 115 A C 2.450 180.205 177.584 0.285 0.000 1.169 115 A CA 2.325 54.428 52.037 0.109 0.000 0.635 115 A CB -0.877 18.110 19.000 -0.022 0.000 0.810 115 A HN 1.077 nan 8.150 nan 0.000 0.446 116 S N -1.470 114.292 115.700 0.105 0.000 2.461 116 S HA -0.001 4.469 4.470 0.000 0.000 0.228 116 S C 1.586 176.055 174.600 -0.219 0.000 1.005 116 S CA 0.868 59.037 58.200 -0.051 0.000 0.942 116 S CB -0.683 62.411 63.200 -0.176 0.000 0.776 116 S HN 0.366 nan 8.310 nan 0.000 0.514 117 F N 1.833 121.702 119.950 -0.135 0.000 2.206 117 F HA 0.241 4.768 4.527 0.000 0.000 0.298 117 F C 2.146 177.993 175.800 0.078 0.000 1.090 117 F CA 0.606 58.546 58.000 -0.099 0.000 1.323 117 F CB -0.456 38.510 39.000 -0.057 0.000 1.028 117 F HN 0.168 nan 8.300 nan 0.000 0.492 118 I N -0.039 120.663 120.570 0.220 0.000 2.142 118 I HA -0.284 3.886 4.170 0.000 0.000 0.240 118 I C 2.551 178.717 176.117 0.083 0.000 1.078 118 I CA 1.708 63.105 61.300 0.162 0.000 1.343 118 I CB -0.588 37.387 38.000 -0.041 0.000 1.046 118 I HN 0.169 nan 8.210 nan 0.000 0.405 119 E N 0.996 121.120 120.200 -0.127 0.000 2.085 119 E HA -0.294 4.056 4.350 0.000 0.000 0.194 119 E C 2.210 178.699 176.600 -0.186 0.000 0.994 119 E CA 1.679 57.824 56.400 -0.425 0.000 0.801 119 E CB -0.311 28.864 29.700 -0.876 0.000 0.743 119 E HN 0.623 nan 8.360 nan 0.000 0.453 120 W N 0.324 121.428 121.300 -0.326 0.000 2.354 120 W HA -0.241 4.419 4.660 0.000 0.000 0.315 120 W C 1.549 177.878 176.519 -0.317 0.000 1.206 120 W CA 1.183 58.287 57.345 -0.402 0.000 1.290 120 W CB -0.424 28.647 29.460 -0.648 0.000 1.152 120 W HN 0.126 nan 8.180 nan 0.000 0.489 121 F N 0.994 120.999 119.950 0.092 0.000 2.325 121 F HA 0.005 4.532 4.527 0.000 0.000 0.299 121 F C 2.682 178.451 175.800 -0.052 0.000 1.090 121 F CA 1.440 59.445 58.000 0.008 0.000 1.392 121 F CB -1.467 37.616 39.000 0.137 0.000 1.053 121 F HN -0.106 nan 8.300 nan 0.000 0.521 122 A N 0.197 123.082 122.820 0.110 0.000 1.908 122 A HA -0.230 4.090 4.320 0.000 0.000 0.218 122 A C 2.145 179.690 177.584 -0.065 0.000 1.181 122 A CA 2.030 54.093 52.037 0.043 0.000 0.627 122 A CB -0.704 18.307 19.000 0.019 0.000 0.818 122 A HN 0.435 nan 8.150 nan 0.000 0.445 123 E N -0.757 119.331 120.200 -0.186 0.000 2.072 123 E HA -0.125 4.225 4.350 0.000 0.000 0.190 123 E C 2.033 178.460 176.600 -0.288 0.000 0.982 123 E CA 0.879 57.117 56.400 -0.270 0.000 0.803 123 E CB -0.109 29.352 29.700 -0.398 0.000 0.755 123 E HN 0.497 nan 8.360 nan 0.000 0.453 124 E N 0.329 120.317 120.200 -0.354 0.000 2.106 124 E HA -0.111 4.239 4.350 0.000 0.000 0.192 124 E C 2.200 178.760 176.600 -0.067 0.000 0.984 124 E CA 0.948 57.202 56.400 -0.243 0.000 0.806 124 E CB -0.331 29.262 29.700 -0.178 0.000 0.750 124 E HN 0.337 nan 8.360 nan 0.000 0.458 125 G N 1.272 110.063 108.800 -0.014 0.000 2.479 125 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 125 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 125 G C 1.460 176.339 174.900 -0.035 0.000 1.115 125 G CA 0.438 45.539 45.100 0.003 0.000 0.757 125 G HN 0.214 nan 8.290 nan 0.000 0.560 126 K N -0.447 119.913 120.400 -0.066 0.000 2.444 126 K HA 0.184 4.504 4.320 0.000 0.000 0.193 126 K C 1.652 178.209 176.600 -0.073 0.000 1.024 126 K CA 0.007 56.251 56.287 -0.072 0.000 1.077 126 K CB 0.352 32.801 32.500 -0.084 0.000 0.833 126 K HN 0.153 nan 8.250 nan 0.000 0.517 127 R N 0.216 120.672 120.500 -0.072 0.000 2.531 127 R HA 0.134 4.474 4.340 0.000 0.000 0.316 127 R C -0.399 175.876 176.300 -0.042 0.000 0.955 127 R CA -0.127 55.929 56.100 -0.073 0.000 1.120 127 R CB 1.185 31.417 30.300 -0.113 0.000 1.361 127 R HN -0.135 nan 8.270 nan 0.000 0.534 128 V N 2.398 122.303 119.914 -0.015 0.000 2.420 128 V HA 0.128 4.248 4.120 0.000 0.000 0.274 128 V C 0.459 176.555 176.094 0.003 0.000 1.003 128 V CA 0.054 62.362 62.300 0.014 0.000 1.092 128 V CB 0.260 32.107 31.823 0.039 0.000 1.002 128 V HN 0.194 nan 8.190 nan 0.000 0.473 129 A N 4.644 127.462 122.820 -0.002 0.000 2.340 129 A HA 0.908 5.228 4.320 0.000 0.000 0.331 129 A C 0.548 178.136 177.584 0.006 0.000 1.140 129 A CA 0.088 52.120 52.037 -0.008 0.000 0.801 129 A CB 1.525 20.508 19.000 -0.028 0.000 1.234 129 A HN 0.831 nan 8.150 nan 0.000 0.469 130 G N -0.223 108.582 108.800 0.008 0.000 2.782 130 G HA2 0.617 4.577 3.960 0.000 0.000 0.201 130 G HA3 0.617 4.577 3.960 0.000 0.000 0.201 130 G C -0.949 173.957 174.900 0.011 0.000 1.374 130 G CA -0.414 44.696 45.100 0.018 0.000 1.039 130 G HN 0.685 nan 8.290 nan 0.000 0.576 131 D N -0.430 119.981 120.400 0.019 0.000 2.756 131 D HA 0.427 5.067 4.640 0.000 0.000 0.226 131 D C -0.954 175.358 176.300 0.020 0.000 1.186 131 D CA -0.217 53.791 54.000 0.013 0.000 0.845 131 D CB 2.071 42.878 40.800 0.011 0.000 1.610 131 D HN 0.461 nan 8.370 nan 0.000 0.465 132 T N -0.478 114.084 114.554 0.013 0.000 2.842 132 T HA 0.596 4.946 4.350 0.000 0.000 0.308 132 T C -0.038 174.668 174.700 0.011 0.000 1.041 132 T CA -0.683 61.428 62.100 0.017 0.000 0.964 132 T CB 0.236 69.111 68.868 0.012 0.000 0.972 132 T HN 0.177 nan 8.240 nan 0.000 0.460 133 L N 3.614 124.845 121.223 0.013 0.000 2.352 133 L HA 0.613 4.953 4.340 0.000 0.000 0.269 133 L C -2.162 174.711 176.870 0.004 0.000 1.034 133 L CA -2.674 52.167 54.840 0.001 0.000 0.806 133 L CB 1.033 43.083 42.059 -0.015 0.000 1.244 133 L HN 0.398 nan 8.230 nan 0.000 0.447 134 P HA 0.096 nan 4.420 nan 0.000 0.282 134 P C -0.326 176.975 177.300 0.002 0.000 1.274 134 P CA -0.318 62.783 63.100 0.002 0.000 0.770 134 P CB 0.893 32.592 31.700 -0.001 0.000 0.867 135 T N 4.093 118.653 114.554 0.011 0.000 2.940 135 T HA 0.160 4.510 4.350 0.000 0.000 0.309 135 T C -1.003 173.703 174.700 0.009 0.000 1.056 135 T CA -0.992 61.118 62.100 0.016 0.000 1.137 135 T CB -0.158 68.726 68.868 0.026 0.000 0.976 135 T HN 0.345 nan 8.240 nan 0.000 0.547 136 P HA 0.277 nan 4.420 nan 0.000 0.255 136 P C -0.478 176.829 177.300 0.012 0.000 1.248 136 P CA 0.185 63.289 63.100 0.006 0.000 0.807 136 P CB 0.382 32.083 31.700 0.001 0.000 1.150 137 D N -0.112 120.299 120.400 0.018 0.000 2.736 137 D HA 0.355 4.995 4.640 0.000 0.000 0.243 137 D C 0.738 177.049 176.300 0.018 0.000 1.304 137 D CA -0.531 53.480 54.000 0.019 0.000 0.934 137 D CB 2.206 43.021 40.800 0.025 0.000 1.382 137 D HN -0.155 nan 8.370 nan 0.000 0.571 138 A N 3.956 126.784 122.820 0.013 0.000 2.024 138 A HA -0.190 4.130 4.320 0.000 0.000 0.220 138 A C 1.468 179.059 177.584 0.011 0.000 1.164 138 A CA 1.124 53.167 52.037 0.011 0.000 0.643 138 A CB -0.192 18.812 19.000 0.007 0.000 0.806 138 A HN 0.544 nan 8.150 nan 0.000 0.451 139 N N -0.305 118.402 118.700 0.012 0.000 2.461 139 N HA 0.098 4.838 4.740 0.000 0.000 0.188 139 N C -0.218 175.300 175.510 0.014 0.000 1.134 139 N CA 0.620 53.677 53.050 0.011 0.000 0.878 139 N CB 0.151 38.643 38.487 0.009 0.000 0.972 139 N HN 0.514 nan 8.380 nan 0.000 0.456 140 K N 0.082 120.495 120.400 0.021 0.000 2.426 140 K HA 0.447 4.767 4.320 0.000 0.000 0.251 140 K C -0.603 176.019 176.600 0.038 0.000 0.941 140 K CA -0.807 55.498 56.287 0.030 0.000 0.808 140 K CB 2.159 34.685 32.500 0.045 0.000 1.265 140 K HN -0.233 nan 8.250 nan 0.000 0.432 141 R N 1.747 122.272 120.500 0.042 0.000 2.637 141 R HA 0.518 4.858 4.340 0.000 0.000 0.291 141 R C -0.486 175.869 176.300 0.091 0.000 0.963 141 R CA -0.708 55.422 56.100 0.050 0.000 0.901 141 R CB 1.050 31.369 30.300 0.032 0.000 1.160 141 R HN 0.596 nan 8.270 nan 0.000 0.457 142 I N 2.247 122.879 120.570 0.104 0.000 2.354 142 I HA 0.358 4.529 4.170 0.000 0.000 0.292 142 I C -0.364 175.826 176.117 0.122 0.000 0.989 142 I CA -0.892 60.511 61.300 0.172 0.000 1.188 142 I CB 1.762 39.835 38.000 0.122 0.000 1.342 142 I HN 0.029 nan 8.210 nan 0.000 0.457 143 V N 7.099 127.104 119.914 0.152 0.000 2.623 143 V HA 0.390 4.510 4.120 0.000 0.000 0.304 143 V C -0.259 175.915 176.094 0.134 0.000 1.054 143 V CA -0.682 61.677 62.300 0.098 0.000 0.882 143 V CB 2.241 34.096 31.823 0.054 0.000 1.002 143 V HN 0.374 nan 8.190 nan 0.000 0.424 144 V N 5.555 125.529 119.914 0.100 0.000 2.435 144 V HA 0.702 4.822 4.120 0.000 0.000 0.290 144 V C 0.014 176.145 176.094 0.063 0.000 1.030 144 V CA -0.463 61.898 62.300 0.102 0.000 0.881 144 V CB 1.914 33.785 31.823 0.080 0.000 0.983 144 V HN 0.786 nan 8.190 nan 0.000 0.445 145 V N 2.434 122.384 119.914 0.060 0.000 3.113 145 V HA 0.766 4.886 4.120 0.000 0.000 0.316 145 V C -0.698 175.426 176.094 0.049 0.000 1.125 145 V CA -1.054 61.271 62.300 0.042 0.000 1.026 145 V CB 2.213 34.052 31.823 0.026 0.000 1.080 145 V HN 0.789 nan 8.190 nan 0.000 0.444 146 K N 0.936 121.362 120.400 0.044 0.000 2.397 146 K HA 0.657 4.977 4.320 0.000 0.000 0.253 146 K C -1.164 175.473 176.600 0.062 0.000 0.932 146 K CA -0.472 55.850 56.287 0.058 0.000 0.795 146 K CB 2.322 34.858 32.500 0.061 0.000 1.159 146 K HN 0.879 nan 8.250 nan 0.000 0.424 147 E N 2.854 123.105 120.200 0.085 0.000 2.288 147 E HA 0.328 4.678 4.350 0.000 0.000 0.268 147 E C -2.603 174.098 176.600 0.168 0.000 0.885 147 E CA -2.447 54.018 56.400 0.107 0.000 0.767 147 E CB 1.999 31.759 29.700 0.100 0.000 1.220 147 E HN 0.284 nan 8.360 nan 0.000 0.427 148 P HA -0.044 nan 4.420 nan 0.000 0.264 148 P C 0.496 178.009 177.300 0.354 0.000 1.193 148 P CA 0.417 63.709 63.100 0.320 0.000 0.763 148 P CB 0.905 32.907 31.700 0.505 0.000 0.810 149 I N 1.706 122.390 120.570 0.190 0.000 2.226 149 I HA -0.101 4.069 4.170 0.000 0.000 0.245 149 I C 1.077 177.174 176.117 -0.034 0.000 1.100 149 I CA 2.198 63.559 61.300 0.101 0.000 1.374 149 I CB -0.302 37.711 38.000 0.021 0.000 1.057 149 I HN 0.694 nan 8.210 nan 0.000 0.413 150 G N -0.881 107.686 108.800 -0.388 0.000 2.347 150 G HA2 -0.012 3.948 3.960 0.000 0.000 0.224 150 G HA3 -0.012 3.948 3.960 0.000 0.000 0.224 150 G C -1.004 173.372 174.900 -0.874 0.000 1.318 150 G CA -0.232 44.129 45.100 -1.232 0.000 1.016 150 G HN -0.035 nan 8.290 nan 0.000 0.469 151 V N 0.845 120.352 119.914 -0.677 0.000 2.485 151 V HA 0.352 4.472 4.120 0.000 0.000 0.287 151 V C 0.776 176.740 176.094 -0.217 0.000 1.022 151 V CA -0.053 62.022 62.300 -0.376 0.000 1.067 151 V CB -0.129 31.545 31.823 -0.248 0.000 0.967 151 V HN 0.839 nan 8.190 nan 0.000 0.479 152 C N 4.105 123.320 119.300 -0.141 0.000 2.401 152 C HA 0.972 5.433 4.460 0.000 0.000 0.356 152 C C 0.535 175.503 174.990 -0.036 0.000 1.192 152 C CA -0.694 58.295 59.018 -0.048 0.000 2.028 152 C CB 1.089 28.868 27.740 0.064 0.000 2.344 152 C HN 1.028 nan 8.230 nan 0.000 0.525 153 A N 0.461 123.278 122.820 -0.004 0.000 2.515 153 A HA 0.931 5.251 4.320 0.000 0.000 0.298 153 A C -0.923 176.685 177.584 0.041 0.000 1.059 153 A CA -0.223 51.817 52.037 0.005 0.000 0.698 153 A CB 1.180 20.177 19.000 -0.005 0.000 1.289 153 A HN 1.610 nan 8.150 nan 0.000 0.404 154 A N 1.140 123.989 122.820 0.047 0.000 2.435 154 A HA 0.830 5.150 4.320 0.000 0.000 0.304 154 A C -1.117 176.513 177.584 0.077 0.000 1.064 154 A CA -0.377 51.700 52.037 0.067 0.000 0.727 154 A CB 0.909 19.942 19.000 0.055 0.000 1.284 154 A HN 0.808 nan 8.150 nan 0.000 0.415 155 I N 2.141 122.775 120.570 0.107 0.000 2.439 155 I HA 0.388 4.558 4.170 0.000 0.000 0.283 155 I C 0.019 176.139 176.117 0.006 0.000 1.023 155 I CA -0.186 61.191 61.300 0.128 0.000 1.100 155 I CB 2.382 40.560 38.000 0.297 0.000 1.238 155 I HN 0.753 nan 8.210 nan 0.000 0.445 156 T N 4.017 118.567 114.554 -0.007 0.000 2.888 156 T HA 0.683 5.033 4.350 0.000 0.000 0.284 156 T C -2.650 172.019 174.700 -0.052 0.000 1.017 156 T CA -2.082 59.979 62.100 -0.066 0.000 1.022 156 T CB 2.120 70.979 68.868 -0.015 0.000 1.013 156 T HN 0.162 nan 8.240 nan 0.000 0.465 157 P HA 0.266 nan 4.420 nan 0.000 0.302 157 P C 0.845 178.124 177.300 -0.036 0.000 1.307 157 P CA -0.770 62.252 63.100 -0.129 0.000 0.754 157 P CB 0.816 32.324 31.700 -0.320 0.000 1.298 158 W N 0.338 121.671 121.300 0.055 0.000 2.630 158 W HA 0.001 4.661 4.660 0.000 0.000 0.271 158 W C 1.189 177.705 176.519 -0.004 0.000 1.244 158 W CA 0.561 57.929 57.345 0.038 0.000 1.353 158 W CB -1.958 27.529 29.460 0.044 0.000 1.080 158 W HN 0.221 nan 8.180 nan 0.000 0.594 159 N N 1.409 119.799 118.700 -0.517 0.000 2.289 159 N HA -0.203 4.537 4.740 0.000 0.000 0.184 159 N C -0.158 175.071 175.510 -0.469 0.000 1.016 159 N CA 0.978 53.710 53.050 -0.530 0.000 0.872 159 N CB -0.967 36.954 38.487 -0.943 0.000 0.973 159 N HN 0.101 nan 8.380 nan 0.000 0.433 160 F N 0.734 120.608 119.950 -0.127 0.000 2.622 160 F HA 0.375 4.902 4.527 0.000 0.000 0.338 160 F C -1.827 173.969 175.800 -0.006 0.000 1.334 160 F CA -2.035 55.939 58.000 -0.043 0.000 1.179 160 F CB 1.864 40.831 39.000 -0.055 0.000 1.471 160 F HN -0.137 nan 8.300 nan 0.000 0.576 161 P HA -0.061 nan 4.420 nan 0.000 0.230 161 P C 1.013 178.395 177.300 0.137 0.000 1.158 161 P CA 1.029 64.208 63.100 0.132 0.000 0.769 161 P CB 0.521 32.306 31.700 0.140 0.000 0.807 162 A N 0.159 123.071 122.820 0.153 0.000 1.938 162 A HA 0.418 4.738 4.320 0.000 0.000 0.207 162 A C 2.377 180.026 177.584 0.108 0.000 1.292 162 A CA 0.917 53.037 52.037 0.138 0.000 0.700 162 A CB -1.217 17.865 19.000 0.137 0.000 0.947 162 A HN 0.114 nan 8.150 nan 0.000 0.476 163 A N -0.098 122.807 122.820 0.141 0.000 1.883 163 A HA -0.184 4.136 4.320 0.000 0.000 0.217 163 A C 2.153 179.655 177.584 -0.137 0.000 1.186 163 A CA 2.207 54.264 52.037 0.034 0.000 0.624 163 A CB -0.651 18.448 19.000 0.165 0.000 0.822 163 A HN 0.402 nan 8.150 nan 0.000 0.444 164 M N -1.034 118.525 119.600 -0.067 0.000 2.144 164 M HA -0.171 4.309 4.480 0.000 0.000 0.260 164 M C 2.001 178.250 176.300 -0.085 0.000 1.067 164 M CA 1.402 56.629 55.300 -0.122 0.000 1.095 164 M CB -1.313 31.255 32.600 -0.053 0.000 1.365 164 M HN 0.362 nan 8.290 nan 0.000 0.406 165 I N 0.257 120.827 120.570 0.000 0.000 2.353 165 I HA -0.121 4.049 4.170 0.000 0.000 0.248 165 I C 2.607 178.772 176.117 0.081 0.000 1.119 165 I CA 1.212 62.553 61.300 0.067 0.000 1.417 165 I CB -0.967 37.119 38.000 0.144 0.000 1.078 165 I HN 0.187 nan 8.210 nan 0.000 0.421 166 A N 0.309 123.134 122.820 0.007 0.000 1.898 166 A HA -0.173 4.147 4.320 0.000 0.000 0.216 166 A C 2.394 179.940 177.584 -0.064 0.000 1.181 166 A CA 1.319 53.344 52.037 -0.019 0.000 0.620 166 A CB -0.553 18.409 19.000 -0.063 0.000 0.819 166 A HN 0.319 nan 8.150 nan 0.000 0.442 167 R N -0.771 119.536 120.500 -0.321 0.000 2.285 167 R HA -0.028 4.312 4.340 0.000 0.000 0.213 167 R C 1.395 177.554 176.300 -0.236 0.000 1.068 167 R CA 1.316 57.144 56.100 -0.454 0.000 1.004 167 R CB -0.039 29.829 30.300 -0.720 0.000 0.873 167 R HN 0.500 nan 8.270 nan 0.000 0.467 168 K N -1.312 118.998 120.400 -0.150 0.000 2.493 168 K HA 0.117 4.437 4.320 0.000 0.000 0.201 168 K C 1.655 178.181 176.600 -0.123 0.000 1.355 168 K CA 0.111 56.331 56.287 -0.112 0.000 0.953 168 K CB 0.671 33.159 32.500 -0.020 0.000 1.316 168 K HN -0.109 nan 8.250 nan 0.000 0.522 169 V N 1.457 121.368 119.914 -0.004 0.000 2.453 169 V HA -0.108 4.012 4.120 0.000 0.000 0.247 169 V C 2.256 178.389 176.094 0.064 0.000 1.048 169 V CA 2.165 64.497 62.300 0.054 0.000 1.049 169 V CB -0.791 31.154 31.823 0.204 0.000 0.672 169 V HN 0.440 nan 8.190 nan 0.000 0.457 170 G N 1.261 110.124 108.800 0.106 0.000 2.628 170 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 170 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 170 G C -0.199 174.595 174.900 -0.176 0.000 1.240 170 G CA 1.496 46.679 45.100 0.139 0.000 0.792 170 G HN 0.506 nan 8.290 nan 0.000 0.593 171 P HA -0.034 nan 4.420 nan 0.000 0.215 171 P C 2.279 179.180 177.300 -0.666 0.000 1.157 171 P CA 2.184 64.693 63.100 -0.985 0.000 0.868 171 P CB -0.311 30.464 31.700 -1.541 0.000 0.788 172 A N -0.646 121.689 122.820 -0.809 0.000 1.884 172 A HA -0.237 4.083 4.320 0.000 0.000 0.219 172 A C 2.155 179.746 177.584 0.012 0.000 1.197 172 A CA 2.014 53.854 52.037 -0.329 0.000 0.637 172 A CB -1.778 17.123 19.000 -0.165 0.000 0.827 172 A HN 0.087 nan 8.150 nan 0.000 0.450 173 L N -0.644 120.632 121.223 0.088 0.000 2.027 173 L HA -0.091 4.249 4.340 0.000 0.000 0.206 173 L C 3.035 180.170 176.870 0.441 0.000 1.074 173 L CA 1.967 57.056 54.840 0.414 0.000 0.745 173 L CB -0.913 41.340 42.059 0.324 0.000 0.898 173 L HN 0.407 nan 8.230 nan 0.000 0.433 174 A N -0.774 122.174 122.820 0.213 0.000 1.940 174 A HA -0.166 4.154 4.320 0.000 0.000 0.219 174 A C 2.436 180.061 177.584 0.069 0.000 1.176 174 A CA 1.753 53.869 52.037 0.132 0.000 0.631 174 A CB -0.887 18.193 19.000 0.134 0.000 0.814 174 A HN 0.398 nan 8.150 nan 0.000 0.446 175 A N -1.919 120.944 122.820 0.073 0.000 2.015 175 A HA 0.352 4.673 4.320 0.000 0.000 0.219 175 A C 1.825 179.480 177.584 0.119 0.000 1.163 175 A CA 1.629 53.724 52.037 0.098 0.000 0.646 175 A CB -0.745 18.338 19.000 0.138 0.000 0.806 175 A HN 1.957 nan 8.150 nan 0.000 0.448 176 G N -2.687 106.208 108.800 0.158 0.000 2.151 176 G HA2 -0.115 3.845 3.960 0.000 0.000 0.156 176 G HA3 -0.115 3.845 3.960 0.000 0.000 0.156 176 G C -0.193 175.012 174.900 0.508 0.000 1.017 176 G CA -0.273 44.918 45.100 0.151 0.000 0.686 176 G HN 0.666 nan 8.290 nan 0.000 0.503 177 C N 1.431 121.010 119.300 0.466 0.000 2.493 177 C HA 0.842 5.302 4.460 0.000 0.000 0.326 177 C C -1.814 173.257 174.990 0.136 0.000 1.200 177 C CA -1.542 57.606 59.018 0.216 0.000 1.739 177 C CB 2.175 29.949 27.740 0.056 0.000 2.300 177 C HN 0.402 nan 8.230 nan 0.000 0.500 178 P HA 0.568 nan 4.420 nan 0.000 0.281 178 P C -1.065 176.138 177.300 -0.162 0.000 1.249 178 P CA -0.170 62.816 63.100 -0.190 0.000 0.810 178 P CB 1.436 33.029 31.700 -0.178 0.000 1.008 179 I N 0.970 121.442 120.570 -0.162 0.000 2.769 179 I HA 0.381 4.551 4.170 0.000 0.000 0.298 179 I C -1.421 174.629 176.117 -0.111 0.000 1.128 179 I CA -1.217 60.019 61.300 -0.107 0.000 1.031 179 I CB 2.350 40.311 38.000 -0.065 0.000 1.235 179 I HN -0.034 nan 8.210 nan 0.000 0.423 180 V N 7.228 127.095 119.914 -0.077 0.000 2.409 180 V HA 0.459 4.579 4.120 0.000 0.000 0.291 180 V C -0.503 175.575 176.094 -0.027 0.000 1.020 180 V CA -0.567 61.692 62.300 -0.068 0.000 0.848 180 V CB 1.655 33.437 31.823 -0.069 0.000 0.990 180 V HN 0.438 nan 8.190 nan 0.000 0.430 181 V N 4.496 124.401 119.914 -0.014 0.000 2.459 181 V HA 0.540 4.660 4.120 0.000 0.000 0.295 181 V C 0.014 176.128 176.094 0.034 0.000 1.029 181 V CA -0.955 61.357 62.300 0.020 0.000 0.874 181 V CB 1.902 33.746 31.823 0.035 0.000 0.985 181 V HN 0.756 nan 8.190 nan 0.000 0.438 182 K N 6.834 127.264 120.400 0.050 0.000 2.334 182 K HA 0.447 4.767 4.320 0.000 0.000 0.265 182 K C -2.734 173.914 176.600 0.080 0.000 1.039 182 K CA -1.894 54.433 56.287 0.066 0.000 0.920 182 K CB 2.107 34.648 32.500 0.067 0.000 1.160 182 K HN 0.399 nan 8.250 nan 0.000 0.451 183 P HA 0.111 nan 4.420 nan 0.000 0.276 183 P C -0.595 176.774 177.300 0.116 0.000 1.252 183 P CA -0.474 62.683 63.100 0.095 0.000 0.802 183 P CB 0.605 32.364 31.700 0.098 0.000 1.035 184 A N 0.807 123.707 122.820 0.134 0.000 2.555 184 A HA 0.296 4.616 4.320 0.000 0.000 0.233 184 A C 1.735 179.426 177.584 0.179 0.000 1.060 184 A CA 0.694 52.842 52.037 0.186 0.000 0.759 184 A CB -0.871 18.296 19.000 0.279 0.000 0.995 184 A HN 0.648 nan 8.150 nan 0.000 0.506 185 E N 1.279 121.578 120.200 0.164 0.000 2.152 185 E HA -0.085 4.265 4.350 0.000 0.000 0.192 185 E C 2.193 178.914 176.600 0.202 0.000 0.983 185 E CA 1.657 58.155 56.400 0.163 0.000 0.818 185 E CB -0.762 28.935 29.700 -0.006 0.000 0.758 185 E HN 0.751 nan 8.360 nan 0.000 0.467 186 S N 0.120 115.908 115.700 0.148 0.000 2.383 186 S HA -0.086 4.384 4.470 0.000 0.000 0.229 186 S C 1.438 176.106 174.600 0.113 0.000 1.030 186 S CA 1.677 59.936 58.200 0.098 0.000 1.002 186 S CB -0.122 63.062 63.200 -0.028 0.000 0.829 186 S HN 0.820 nan 8.310 nan 0.000 0.467 187 T N -1.244 113.394 114.554 0.140 0.000 3.418 187 T HA 0.366 4.716 4.350 0.000 0.000 0.315 187 T C -2.431 172.310 174.700 0.069 0.000 1.447 187 T CA -1.238 60.932 62.100 0.118 0.000 1.641 187 T CB 1.684 70.664 68.868 0.187 0.000 0.904 187 T HN 0.057 nan 8.240 nan 0.000 0.640 188 P HA 0.182 nan 4.420 nan 0.000 0.239 188 P C 0.977 178.230 177.300 -0.079 0.000 1.188 188 P CA -0.018 63.021 63.100 -0.102 0.000 0.794 188 P CB -0.021 31.535 31.700 -0.239 0.000 0.937 189 F N 1.161 121.133 119.950 0.038 0.000 2.186 189 F HA -0.082 4.445 4.527 0.000 0.000 0.299 189 F C 2.580 178.406 175.800 0.042 0.000 1.090 189 F CA 1.214 59.214 58.000 -0.000 0.000 1.307 189 F CB -1.432 37.536 39.000 -0.052 0.000 1.019 189 F HN -0.103 nan 8.300 nan 0.000 0.489 190 S N 0.270 116.114 115.700 0.241 0.000 2.359 190 S HA -0.251 4.219 4.470 0.000 0.000 0.224 190 S C 2.424 177.139 174.600 0.192 0.000 1.035 190 S CA 1.265 59.578 58.200 0.189 0.000 1.018 190 S CB -0.904 62.392 63.200 0.161 0.000 0.876 190 S HN 0.375 nan 8.310 nan 0.000 0.448 191 A N 1.246 124.170 122.820 0.175 0.000 1.883 191 A HA -0.037 4.283 4.320 0.000 0.000 0.217 191 A C 2.127 179.834 177.584 0.204 0.000 1.186 191 A CA 1.326 53.468 52.037 0.175 0.000 0.624 191 A CB -0.744 18.338 19.000 0.136 0.000 0.822 191 A HN 0.460 nan 8.150 nan 0.000 0.444 192 L N -1.062 120.292 121.223 0.217 0.000 2.291 192 L HA -0.083 4.257 4.340 0.000 0.000 0.214 192 L C 2.953 180.037 176.870 0.358 0.000 1.120 192 L CA 0.620 55.638 54.840 0.296 0.000 0.799 192 L CB -0.365 41.881 42.059 0.311 0.000 0.925 192 L HN 0.453 nan 8.230 nan 0.000 0.446 193 A N -0.140 122.846 122.820 0.277 0.000 1.854 193 A HA -0.194 4.126 4.320 0.000 0.000 0.214 193 A C 2.256 180.049 177.584 0.348 0.000 1.192 193 A CA 1.448 53.648 52.037 0.272 0.000 0.611 193 A CB -0.394 18.722 19.000 0.193 0.000 0.832 193 A HN 0.287 nan 8.150 nan 0.000 0.442 194 M N -0.420 119.382 119.600 0.336 0.000 2.229 194 M HA -0.089 4.391 4.480 0.000 0.000 0.264 194 M C 2.403 178.936 176.300 0.387 0.000 1.063 194 M CA 1.117 56.701 55.300 0.474 0.000 1.114 194 M CB -0.285 32.637 32.600 0.536 0.000 1.387 194 M HN 0.498 nan 8.290 nan 0.000 0.420 195 A N 0.056 123.008 122.820 0.221 0.000 1.908 195 A HA -0.222 4.098 4.320 0.000 0.000 0.218 195 A C 1.966 179.522 177.584 -0.046 0.000 1.181 195 A CA 1.555 53.581 52.037 -0.018 0.000 0.627 195 A CB -1.020 17.930 19.000 -0.084 0.000 0.818 195 A HN 0.532 nan 8.150 nan 0.000 0.445 196 F N 0.604 120.605 119.950 0.085 0.000 2.171 196 F HA -0.101 4.426 4.527 0.000 0.000 0.300 196 F C 1.868 177.712 175.800 0.074 0.000 1.090 196 F CA 1.503 59.602 58.000 0.165 0.000 1.293 196 F CB -0.259 38.834 39.000 0.155 0.000 1.013 196 F HN 0.141 nan 8.300 nan 0.000 0.486 197 L N -0.428 120.840 121.223 0.074 0.000 2.072 197 L HA -0.101 4.239 4.340 0.000 0.000 0.205 197 L C 2.781 179.644 176.870 -0.013 0.000 1.079 197 L CA 1.044 55.914 54.840 0.051 0.000 0.752 197 L CB -1.333 40.909 42.059 0.305 0.000 0.906 197 L HN 0.163 nan 8.230 nan 0.000 0.436 198 A N -0.139 122.530 122.820 -0.251 0.000 1.972 198 A HA -0.251 4.069 4.320 0.000 0.000 0.219 198 A C 2.302 179.664 177.584 -0.371 0.000 1.169 198 A CA 1.831 53.415 52.037 -0.756 0.000 0.635 198 A CB -0.485 17.697 19.000 -1.362 0.000 0.810 198 A HN 0.493 nan 8.150 nan 0.000 0.446 199 E N -0.388 119.653 120.200 -0.265 0.000 2.072 199 E HA -0.189 4.161 4.350 0.000 0.000 0.191 199 E C 2.253 178.769 176.600 -0.141 0.000 0.985 199 E CA 0.825 57.134 56.400 -0.152 0.000 0.801 199 E CB -0.184 29.448 29.700 -0.115 0.000 0.750 199 E HN 0.545 nan 8.360 nan 0.000 0.452 200 R N -0.271 120.096 120.500 -0.222 0.000 2.189 200 R HA -0.047 4.293 4.340 0.000 0.000 0.223 200 R C 2.059 178.313 176.300 -0.076 0.000 1.092 200 R CA 0.851 56.836 56.100 -0.192 0.000 0.989 200 R CB -0.077 30.033 30.300 -0.317 0.000 0.876 200 R HN 0.173 nan 8.270 nan 0.000 0.457 201 A N -0.594 122.200 122.820 -0.043 0.000 2.066 201 A HA 0.085 4.405 4.320 0.000 0.000 0.218 201 A C 1.380 178.984 177.584 0.033 0.000 1.157 201 A CA 1.306 53.366 52.037 0.038 0.000 0.670 201 A CB 0.026 19.097 19.000 0.118 0.000 0.804 201 A HN 0.475 nan 8.150 nan 0.000 0.453 202 G N -2.133 106.661 108.800 -0.010 0.000 2.159 202 G HA2 -0.119 3.841 3.960 0.000 0.000 0.170 202 G HA3 -0.119 3.841 3.960 0.000 0.000 0.170 202 G C 0.056 174.961 174.900 0.008 0.000 1.007 202 G CA -0.128 44.981 45.100 0.016 0.000 0.672 202 G HN 0.690 nan 8.290 nan 0.000 0.507 203 V N 2.567 122.434 119.914 -0.077 0.000 2.458 203 V HA 0.229 4.349 4.120 0.000 0.000 0.287 203 V C -0.846 175.144 176.094 -0.174 0.000 1.009 203 V CA -0.398 61.782 62.300 -0.199 0.000 1.091 203 V CB 0.528 32.136 31.823 -0.358 0.000 0.960 203 V HN 0.235 nan 8.190 nan 0.000 0.476 204 P HA 0.187 nan 4.420 nan 0.000 0.269 204 P C 0.006 177.225 177.300 -0.136 0.000 1.217 204 P CA -0.037 63.016 63.100 -0.078 0.000 0.783 204 P CB 0.339 32.042 31.700 0.004 0.000 0.898 205 K N 1.356 121.705 120.400 -0.085 0.000 2.402 205 K HA 0.427 4.747 4.320 0.000 0.000 0.285 205 K C 1.252 177.761 176.600 -0.150 0.000 1.054 205 K CA 0.230 56.445 56.287 -0.120 0.000 1.001 205 K CB -1.069 31.388 32.500 -0.072 0.000 0.946 205 K HN 0.901 nan 8.250 nan 0.000 0.473 206 G N 0.381 109.043 108.800 -0.230 0.000 2.391 206 G HA2 -0.269 3.691 3.960 0.000 0.000 0.204 206 G HA3 -0.269 3.691 3.960 0.000 0.000 0.204 206 G C 1.450 176.202 174.900 -0.247 0.000 1.012 206 G CA 0.405 45.379 45.100 -0.211 0.000 0.651 206 G HN 0.968 nan 8.290 nan 0.000 0.494 207 V N 0.713 120.442 119.914 -0.309 0.000 2.295 207 V HA 0.173 4.293 4.120 0.000 0.000 0.246 207 V C 1.366 177.228 176.094 -0.386 0.000 1.049 207 V CA 2.094 64.131 62.300 -0.438 0.000 1.024 207 V CB -0.310 31.034 31.823 -0.798 0.000 0.648 207 V HN 0.530 nan 8.190 nan 0.000 0.447 208 L N -0.518 120.491 121.223 -0.357 0.000 2.329 208 L HA 0.658 4.998 4.340 0.000 0.000 0.279 208 L C -0.464 176.219 176.870 -0.311 0.000 1.014 208 L CA 0.325 54.998 54.840 -0.279 0.000 0.814 208 L CB 1.892 43.806 42.059 -0.241 0.000 1.257 208 L HN 0.021 nan 8.230 nan 0.000 0.424 209 S N 3.077 118.639 115.700 -0.230 0.000 2.571 209 S HA 0.746 5.216 4.470 0.000 0.000 0.284 209 S C -1.360 173.179 174.600 -0.101 0.000 1.128 209 S CA -0.514 57.535 58.200 -0.251 0.000 0.970 209 S CB 1.930 64.984 63.200 -0.243 0.000 1.039 209 S HN 0.388 nan 8.310 nan 0.000 0.485 210 V N 3.952 123.837 119.914 -0.049 0.000 2.407 210 V HA 0.556 4.676 4.120 0.000 0.000 0.291 210 V C -0.235 175.868 176.094 0.015 0.000 1.018 210 V CA -0.755 61.554 62.300 0.016 0.000 0.842 210 V CB 1.452 33.316 31.823 0.069 0.000 0.996 210 V HN 0.720 nan 8.190 nan 0.000 0.426 211 V N 4.509 124.436 119.914 0.021 0.000 2.459 211 V HA 0.835 4.956 4.120 0.000 0.000 0.295 211 V C -0.679 175.458 176.094 0.072 0.000 1.029 211 V CA -0.436 61.885 62.300 0.035 0.000 0.874 211 V CB 1.472 33.303 31.823 0.014 0.000 0.985 211 V HN 0.630 nan 8.190 nan 0.000 0.438 212 I N 4.743 125.375 120.570 0.103 0.000 2.740 212 I HA 1.075 5.245 4.170 0.000 0.000 0.303 212 I C 0.756 176.996 176.117 0.205 0.000 1.044 212 I CA 0.365 61.763 61.300 0.163 0.000 1.064 212 I CB 1.750 39.861 38.000 0.185 0.000 1.249 212 I HN 1.214 nan 8.210 nan 0.000 0.433 213 G N 2.552 111.484 108.800 0.219 0.000 2.366 213 G HA2 0.002 3.962 3.960 0.000 0.000 0.190 213 G HA3 0.002 3.962 3.960 0.000 0.000 0.190 213 G C -1.600 173.257 174.900 -0.072 0.000 1.299 213 G CA -0.791 44.387 45.100 0.130 0.000 1.056 213 G HN 0.626 nan 8.290 nan 0.000 0.468 214 D N 2.283 122.649 120.400 -0.056 0.000 2.412 214 D HA 0.256 4.896 4.640 0.000 0.000 0.257 214 D C -0.501 175.774 176.300 -0.042 0.000 1.217 214 D CA -1.112 52.842 54.000 -0.076 0.000 0.897 214 D CB 1.578 42.353 40.800 -0.040 0.000 1.132 214 D HN 0.028 nan 8.370 nan 0.000 0.493 215 P HA -0.172 nan 4.420 nan 0.000 0.216 215 P C 1.172 178.472 177.300 -0.001 0.000 1.153 215 P CA 1.717 64.814 63.100 -0.006 0.000 0.848 215 P CB 0.163 31.866 31.700 0.005 0.000 0.787 216 K N 0.433 120.825 120.400 -0.014 0.000 2.025 216 K HA 0.068 4.388 4.320 0.000 0.000 0.207 216 K C 2.383 178.975 176.600 -0.013 0.000 1.049 216 K CA 1.719 57.997 56.287 -0.015 0.000 0.933 216 K CB -1.658 30.831 32.500 -0.018 0.000 0.714 216 K HN 0.193 nan 8.250 nan 0.000 0.438 217 A N 0.598 123.411 122.820 -0.012 0.000 1.930 217 A HA 0.077 4.397 4.320 0.000 0.000 0.217 217 A C 2.436 180.018 177.584 -0.004 0.000 1.175 217 A CA 1.516 53.548 52.037 -0.008 0.000 0.627 217 A CB -0.312 18.685 19.000 -0.005 0.000 0.815 217 A HN 0.492 nan 8.150 nan 0.000 0.443 218 I N -0.689 119.882 120.570 0.001 0.000 2.235 218 I HA -0.093 4.078 4.170 0.000 0.000 0.241 218 I C 2.738 178.857 176.117 0.004 0.000 1.085 218 I CA 0.989 62.292 61.300 0.006 0.000 1.378 218 I CB -0.649 37.362 38.000 0.018 0.000 1.076 218 I HN 0.360 nan 8.210 nan 0.000 0.415 219 G N 0.268 109.071 108.800 0.006 0.000 2.442 219 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 219 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 219 G C 1.655 176.547 174.900 -0.014 0.000 1.141 219 G CA 1.576 46.677 45.100 0.002 0.000 0.763 219 G HN 0.287 nan 8.290 nan 0.000 0.554 220 T N 0.528 115.072 114.554 -0.017 0.000 2.737 220 T HA -0.068 4.283 4.350 0.000 0.000 0.265 220 T C 2.203 176.892 174.700 -0.018 0.000 1.038 220 T CA 1.543 63.630 62.100 -0.021 0.000 1.144 220 T CB -0.163 68.694 68.868 -0.019 0.000 0.866 220 T HN 0.399 nan 8.240 nan 0.000 0.434 221 E N 1.007 121.199 120.200 -0.013 0.000 2.160 221 E HA -0.081 4.269 4.350 0.000 0.000 0.195 221 E C 1.894 178.485 176.600 -0.016 0.000 0.991 221 E CA 1.009 57.401 56.400 -0.013 0.000 0.810 221 E CB -0.539 29.154 29.700 -0.011 0.000 0.742 221 E HN 0.547 nan 8.360 nan 0.000 0.466 222 I N 0.117 120.679 120.570 -0.014 0.000 2.233 222 I HA -0.230 3.940 4.170 0.000 0.000 0.243 222 I C 2.301 178.406 176.117 -0.020 0.000 1.093 222 I CA 1.652 62.943 61.300 -0.015 0.000 1.380 222 I CB -0.492 37.506 38.000 -0.003 0.000 1.067 222 I HN 0.273 nan 8.210 nan 0.000 0.413 223 T N -2.172 112.368 114.554 -0.024 0.000 2.951 223 T HA -0.079 4.271 4.350 0.000 0.000 0.268 223 T C 1.848 176.531 174.700 -0.027 0.000 1.073 223 T CA 1.141 63.223 62.100 -0.030 0.000 1.134 223 T CB -0.411 68.433 68.868 -0.039 0.000 0.884 223 T HN 0.415 nan 8.240 nan 0.000 0.479 224 S N 0.848 116.535 115.700 -0.023 0.000 2.470 224 S HA 0.108 4.578 4.470 0.000 0.000 0.222 224 S C 0.999 175.588 174.600 -0.018 0.000 1.024 224 S CA -0.407 57.781 58.200 -0.020 0.000 0.931 224 S CB -0.627 62.562 63.200 -0.018 0.000 0.791 224 S HN 0.423 nan 8.310 nan 0.000 0.513 225 N N 3.815 122.504 118.700 -0.019 0.000 2.416 225 N HA 0.169 4.909 4.740 0.000 0.000 0.265 225 N C -1.649 173.850 175.510 -0.019 0.000 1.195 225 N CA -1.494 51.545 53.050 -0.018 0.000 0.943 225 N CB 1.354 39.828 38.487 -0.021 0.000 1.115 225 N HN 0.132 nan 8.380 nan 0.000 0.481 226 P HA -0.152 nan 4.420 nan 0.000 0.218 226 P C 1.581 178.873 177.300 -0.013 0.000 1.148 226 P CA 1.096 64.189 63.100 -0.010 0.000 0.822 226 P CB 0.355 32.053 31.700 -0.003 0.000 0.784 227 I N -0.575 119.986 120.570 -0.015 0.000 2.264 227 I HA -0.151 4.019 4.170 0.000 0.000 0.248 227 I C 0.886 176.970 176.117 -0.054 0.000 1.111 227 I CA 0.862 62.148 61.300 -0.024 0.000 1.382 227 I CB -0.734 37.254 38.000 -0.021 0.000 1.060 227 I HN -0.244 nan 8.210 nan 0.000 0.418 228 V N 3.024 122.906 119.914 -0.053 0.000 2.390 228 V HA -0.012 4.108 4.120 0.000 0.000 0.260 228 V C 1.370 177.426 176.094 -0.064 0.000 1.043 228 V CA 0.526 62.786 62.300 -0.067 0.000 1.047 228 V CB 0.036 31.829 31.823 -0.050 0.000 1.066 228 V HN 0.307 nan 8.190 nan 0.000 0.481 229 R N 2.930 123.376 120.500 -0.089 0.000 2.246 229 R HA 0.121 4.461 4.340 0.000 0.000 0.199 229 R C 0.654 176.912 176.300 -0.071 0.000 0.984 229 R CA 0.304 56.360 56.100 -0.073 0.000 1.015 229 R CB 0.331 30.581 30.300 -0.084 0.000 0.930 229 R HN 0.700 nan 8.270 nan 0.000 0.475 230 K N 0.388 120.740 120.400 -0.079 0.000 2.525 230 K HA 0.325 4.645 4.320 0.000 0.000 0.254 230 K C -1.928 174.638 176.600 -0.057 0.000 0.934 230 K CA -0.844 55.394 56.287 -0.081 0.000 0.802 230 K CB 1.769 34.198 32.500 -0.118 0.000 1.295 230 K HN -0.109 nan 8.250 nan 0.000 0.433 231 L N 1.883 123.078 121.223 -0.047 0.000 2.386 231 L HA 0.636 4.976 4.340 0.000 0.000 0.271 231 L C -1.464 175.414 176.870 0.013 0.000 0.993 231 L CA -0.010 54.826 54.840 -0.006 0.000 0.819 231 L CB 2.405 44.466 42.059 0.002 0.000 1.294 231 L HN 0.739 nan 8.230 nan 0.000 0.414 232 S N 4.214 119.950 115.700 0.059 0.000 2.552 232 S HA 0.684 5.154 4.470 0.000 0.000 0.314 232 S C -1.343 173.354 174.600 0.161 0.000 1.099 232 S CA -0.395 57.857 58.200 0.086 0.000 1.070 232 S CB 0.388 63.639 63.200 0.084 0.000 0.998 232 S HN 0.502 nan 8.310 nan 0.000 0.474 233 F N 3.683 123.639 119.950 0.010 0.000 2.532 233 F HA 0.719 5.246 4.527 0.000 0.000 0.321 233 F C -0.525 175.291 175.800 0.027 0.000 1.089 233 F CA -0.170 57.840 58.000 0.017 0.000 0.926 233 F CB 2.116 41.123 39.000 0.013 0.000 1.168 233 F HN 0.442 nan 8.300 nan 0.000 0.459 234 T N 4.022 118.013 114.554 -0.938 0.000 2.881 234 T HA 0.813 5.163 4.350 0.000 0.000 0.290 234 T C -0.286 173.675 174.700 -1.232 0.000 1.000 234 T CA -0.322 61.303 62.100 -0.792 0.000 0.978 234 T CB 1.274 69.941 68.868 -0.335 0.000 0.997 234 T HN 1.157 nan 8.240 nan 0.000 0.443 235 G N 1.717 110.048 108.800 -0.782 0.000 2.368 235 G HA2 0.412 4.372 3.960 0.000 0.000 0.269 235 G HA3 0.412 4.372 3.960 0.000 0.000 0.269 235 G C -0.600 174.337 174.900 0.060 0.000 1.291 235 G CA -0.299 44.589 45.100 -0.353 0.000 0.903 235 G HN 1.058 nan 8.290 nan 0.000 0.483 236 S N -0.448 115.376 115.700 0.207 0.000 2.579 236 S HA 0.418 4.888 4.470 0.000 0.000 0.275 236 S C 1.471 176.209 174.600 0.230 0.000 1.345 236 S CA 1.089 59.365 58.200 0.127 0.000 1.031 236 S CB 1.230 64.468 63.200 0.063 0.000 0.892 236 S HN 0.998 nan 8.310 nan 0.000 0.529 237 T N 2.627 117.270 114.554 0.148 0.000 2.720 237 T HA -0.132 4.219 4.350 0.000 0.000 0.268 237 T C 2.226 176.995 174.700 0.115 0.000 1.037 237 T CA 1.614 63.824 62.100 0.184 0.000 1.144 237 T CB -1.005 68.045 68.868 0.303 0.000 0.864 237 T HN 0.863 nan 8.240 nan 0.000 0.444 238 A N 1.230 124.103 122.820 0.089 0.000 1.884 238 A HA -0.147 4.173 4.320 0.000 0.000 0.219 238 A C 2.627 180.200 177.584 -0.019 0.000 1.197 238 A CA 2.092 54.151 52.037 0.037 0.000 0.637 238 A CB -1.241 17.780 19.000 0.035 0.000 0.827 238 A HN 0.375 nan 8.150 nan 0.000 0.450 239 V N -0.166 119.729 119.914 -0.031 0.000 2.358 239 V HA -0.150 3.970 4.120 0.000 0.000 0.246 239 V C 2.840 178.679 176.094 -0.424 0.000 1.047 239 V CA 1.897 64.083 62.300 -0.190 0.000 1.035 239 V CB -1.660 30.080 31.823 -0.138 0.000 0.658 239 V HN 0.643 nan 8.190 nan 0.000 0.452 240 G N -0.005 108.540 108.800 -0.425 0.000 2.446 240 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 240 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 240 G C 1.721 176.512 174.900 -0.181 0.000 1.168 240 G CA 0.917 45.795 45.100 -0.370 0.000 0.771 240 G HN 0.429 nan 8.290 nan 0.000 0.551 241 R N -0.213 120.233 120.500 -0.091 0.000 2.113 241 R HA -0.061 4.279 4.340 0.000 0.000 0.244 241 R C 2.660 178.908 176.300 -0.087 0.000 1.142 241 R CA 1.456 57.519 56.100 -0.063 0.000 0.953 241 R CB -0.573 29.708 30.300 -0.032 0.000 0.860 241 R HN 0.357 nan 8.270 nan 0.000 0.438 242 L N 0.426 121.582 121.223 -0.112 0.000 2.072 242 L HA -0.147 4.193 4.340 0.000 0.000 0.205 242 L C 2.433 179.227 176.870 -0.126 0.000 1.079 242 L CA 0.935 55.712 54.840 -0.105 0.000 0.752 242 L CB -0.383 41.617 42.059 -0.098 0.000 0.906 242 L HN 0.196 nan 8.230 nan 0.000 0.436 243 L N -0.807 120.298 121.223 -0.196 0.000 2.079 243 L HA -0.265 4.075 4.340 0.000 0.000 0.210 243 L C 2.671 179.469 176.870 -0.120 0.000 1.081 243 L CA 1.353 56.079 54.840 -0.191 0.000 0.752 243 L CB -0.342 41.525 42.059 -0.320 0.000 0.896 243 L HN 0.360 nan 8.230 nan 0.000 0.433 244 M N -0.582 118.955 119.600 -0.105 0.000 2.117 244 M HA -0.197 4.283 4.480 0.000 0.000 0.262 244 M C 2.302 178.569 176.300 -0.054 0.000 1.065 244 M CA 1.956 57.217 55.300 -0.065 0.000 1.114 244 M CB -0.054 32.516 32.600 -0.051 0.000 1.361 244 M HN 0.276 nan 8.290 nan 0.000 0.408 245 A N -0.214 122.572 122.820 -0.057 0.000 1.929 245 A HA -0.179 4.141 4.320 0.000 0.000 0.216 245 A C 1.862 179.419 177.584 -0.044 0.000 1.176 245 A CA 1.436 53.446 52.037 -0.046 0.000 0.628 245 A CB -0.647 18.327 19.000 -0.044 0.000 0.816 245 A HN 0.676 nan 8.150 nan 0.000 0.444 246 Q N -0.198 119.570 119.800 -0.053 0.000 2.364 246 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 246 Q C 1.817 177.792 176.000 -0.041 0.000 0.970 246 Q CA 1.348 57.122 55.803 -0.047 0.000 0.888 246 Q CB -0.013 28.692 28.738 -0.055 0.000 0.951 246 Q HN 0.611 nan 8.270 nan 0.000 0.469 247 S N 0.058 115.732 115.700 -0.044 0.000 2.524 247 S HA 0.108 4.578 4.470 0.000 0.000 0.216 247 S C 1.819 176.401 174.600 -0.030 0.000 0.987 247 S CA 0.388 58.566 58.200 -0.037 0.000 0.909 247 S CB 0.251 63.427 63.200 -0.040 0.000 0.781 247 S HN 0.426 nan 8.310 nan 0.000 0.521 248 A N 2.818 125.620 122.820 -0.030 0.000 1.933 248 A HA -0.000 4.320 4.320 0.000 0.000 0.218 248 A C -0.150 177.422 177.584 -0.020 0.000 1.175 248 A CA 1.219 53.241 52.037 -0.024 0.000 0.628 248 A CB -1.790 17.196 19.000 -0.025 0.000 0.814 248 A HN 0.349 nan 8.150 nan 0.000 0.444 249 P HA -0.127 nan 4.420 nan 0.000 0.217 249 P C 1.108 178.400 177.300 -0.013 0.000 1.148 249 P CA 2.011 65.102 63.100 -0.016 0.000 0.828 249 P CB -0.173 31.517 31.700 -0.016 0.000 0.783 250 T N -5.704 108.841 114.554 -0.016 0.000 3.129 250 T HA 0.216 4.566 4.350 0.000 0.000 0.267 250 T C 0.396 175.087 174.700 -0.014 0.000 1.018 250 T CA -0.369 61.723 62.100 -0.013 0.000 0.903 250 T CB -0.879 67.979 68.868 -0.016 0.000 1.067 250 T HN -0.156 nan 8.240 nan 0.000 0.549 251 V N 1.020 120.925 119.914 -0.015 0.000 5.637 251 V HA -0.250 3.870 4.120 0.000 0.000 0.246 251 V C 0.432 176.515 176.094 -0.019 0.000 0.678 251 V CA 0.743 63.034 62.300 -0.015 0.000 0.578 251 V CB -2.178 29.639 31.823 -0.010 0.000 0.235 251 V HN 0.674 nan 8.190 nan 0.000 0.609 252 K N 0.755 121.140 120.400 -0.025 0.000 2.237 252 K HA 0.369 4.689 4.320 0.000 0.000 0.270 252 K C 0.433 177.012 176.600 -0.036 0.000 1.015 252 K CA -0.713 55.555 56.287 -0.032 0.000 0.949 252 K CB 0.761 33.240 32.500 -0.035 0.000 0.976 252 K HN 0.442 nan 8.250 nan 0.000 0.472 253 K N 2.623 122.995 120.400 -0.046 0.000 2.412 253 K HA 0.097 4.417 4.320 0.000 0.000 0.281 253 K C -1.186 175.372 176.600 -0.071 0.000 1.027 253 K CA 0.105 56.356 56.287 -0.059 0.000 0.989 253 K CB 0.294 32.749 32.500 -0.075 0.000 0.935 253 K HN 0.310 nan 8.250 nan 0.000 0.475 254 L N 4.276 125.463 121.223 -0.060 0.000 2.404 254 L HA 0.355 4.695 4.340 0.000 0.000 0.272 254 L C -0.983 175.865 176.870 -0.037 0.000 0.980 254 L CA -0.102 54.713 54.840 -0.042 0.000 0.836 254 L CB 2.166 44.212 42.059 -0.022 0.000 1.238 254 L HN 0.819 nan 8.230 nan 0.000 0.408 255 T N 4.313 118.846 114.554 -0.036 0.000 2.767 255 T HA 0.670 5.020 4.350 0.000 0.000 0.288 255 T C -0.217 174.522 174.700 0.066 0.000 0.963 255 T CA -0.419 61.680 62.100 -0.002 0.000 1.019 255 T CB 0.702 69.556 68.868 -0.022 0.000 0.923 255 T HN 0.270 nan 8.240 nan 0.000 0.468 256 L N 3.366 124.639 121.223 0.082 0.000 2.342 256 L HA 0.408 4.748 4.340 0.000 0.000 0.276 256 L C 0.029 176.970 176.870 0.119 0.000 0.997 256 L CA -0.828 54.101 54.840 0.147 0.000 0.838 256 L CB 1.515 43.663 42.059 0.147 0.000 1.224 256 L HN 0.581 nan 8.230 nan 0.000 0.416 257 E N 5.796 126.060 120.200 0.107 0.000 2.046 257 E HA 0.462 4.812 4.350 0.000 0.000 0.279 257 E C -0.420 176.224 176.600 0.074 0.000 0.989 257 E CA -0.225 56.229 56.400 0.090 0.000 0.798 257 E CB 2.070 31.829 29.700 0.098 0.000 1.086 257 E HN 0.518 nan 8.360 nan 0.000 0.399 258 L N 0.547 121.831 121.223 0.100 0.000 2.798 258 L HA 0.580 4.920 4.340 0.000 0.000 0.230 258 L C 1.080 177.978 176.870 0.048 0.000 1.868 258 L CA -1.174 53.736 54.840 0.117 0.000 2.126 258 L CB 0.112 42.277 42.059 0.175 0.000 2.569 258 L HN 0.425 nan 8.230 nan 0.000 0.592 259 G N -1.240 107.554 108.800 -0.010 0.000 2.476 259 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 259 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 259 G C -0.459 174.265 174.900 -0.294 0.000 1.177 259 G CA 0.158 45.121 45.100 -0.228 0.000 0.870 259 G HN 0.667 nan 8.290 nan 0.000 0.528 260 G N -0.999 107.619 108.800 -0.304 0.000 3.107 260 G HA2 0.464 4.424 3.960 0.000 0.000 0.232 260 G HA3 0.464 4.424 3.960 0.000 0.000 0.232 260 G C -0.518 174.236 174.900 -0.242 0.000 1.339 260 G CA -0.554 44.449 45.100 -0.161 0.000 1.033 260 G HN 0.707 nan 8.290 nan 0.000 0.567 261 N N -1.083 117.650 118.700 0.055 0.000 2.658 261 N HA 0.269 5.009 4.740 0.000 0.000 0.238 261 N C -0.168 175.431 175.510 0.148 0.000 1.495 261 N CA -0.110 53.008 53.050 0.112 0.000 0.883 261 N CB 0.402 39.043 38.487 0.257 0.000 1.463 261 N HN 0.701 nan 8.380 nan 0.000 0.531 262 A N 2.101 124.969 122.820 0.080 0.000 2.515 262 A HA 0.321 4.641 4.320 0.000 0.000 0.263 262 A C -2.158 175.408 177.584 -0.032 0.000 1.096 262 A CA -0.428 51.610 52.037 0.002 0.000 0.769 262 A CB -0.292 18.739 19.000 0.053 0.000 1.040 262 A HN 0.328 nan 8.150 nan 0.000 0.505 263 P HA 0.290 nan 4.420 nan 0.000 0.286 263 P C -0.972 176.318 177.300 -0.017 0.000 1.269 263 P CA -0.038 63.039 63.100 -0.037 0.000 0.787 263 P CB 0.656 32.256 31.700 -0.166 0.000 0.920 264 F N 4.567 124.443 119.950 -0.124 0.000 2.411 264 F HA 0.511 5.038 4.527 0.000 0.000 0.352 264 F C -0.323 175.511 175.800 0.057 0.000 1.123 264 F CA -0.824 57.127 58.000 -0.082 0.000 1.044 264 F CB 0.778 39.475 39.000 -0.506 0.000 1.135 264 F HN 0.144 nan 8.300 nan 0.000 0.461 265 I N 6.873 127.492 120.570 0.082 0.000 2.389 265 I HA 0.405 4.575 4.170 0.000 0.000 0.288 265 I C -1.157 175.064 176.117 0.172 0.000 0.999 265 I CA -0.890 60.472 61.300 0.105 0.000 1.129 265 I CB 1.788 39.737 38.000 -0.086 0.000 1.288 265 I HN 0.209 nan 8.210 nan 0.000 0.444 266 V N 6.474 126.486 119.914 0.163 0.000 2.487 266 V HA 0.482 4.602 4.120 0.000 0.000 0.298 266 V C -0.421 175.738 176.094 0.109 0.000 1.028 266 V CA -0.587 61.783 62.300 0.116 0.000 0.860 266 V CB 1.430 33.130 31.823 -0.205 0.000 0.991 266 V HN 0.403 nan 8.190 nan 0.000 0.427 267 F N 1.134 121.238 119.950 0.257 0.000 2.518 267 F HA 0.462 4.989 4.527 0.000 0.000 0.338 267 F C 1.570 177.387 175.800 0.029 0.000 1.065 267 F CA -0.576 57.549 58.000 0.209 0.000 1.012 267 F CB 0.928 40.045 39.000 0.195 0.000 1.297 267 F HN 0.472 nan 8.300 nan 0.000 0.489 268 D N 0.292 120.739 120.400 0.077 0.000 2.127 268 D HA -0.207 4.433 4.640 0.000 0.000 0.190 268 D C 1.529 177.870 176.300 0.069 0.000 1.000 268 D CA 2.094 56.074 54.000 -0.033 0.000 0.839 268 D CB -0.521 40.200 40.800 -0.133 0.000 0.955 268 D HN 0.598 nan 8.370 nan 0.000 0.446 269 D N 0.902 121.357 120.400 0.092 0.000 2.371 269 D HA 0.012 4.652 4.640 0.000 0.000 0.221 269 D C 0.571 176.946 176.300 0.124 0.000 0.986 269 D CA 0.131 54.180 54.000 0.081 0.000 0.899 269 D CB -0.263 40.564 40.800 0.044 0.000 0.902 269 D HN 0.044 nan 8.370 nan 0.000 0.530 270 A N 1.396 124.327 122.820 0.186 0.000 2.488 270 A HA 0.034 4.354 4.320 0.000 0.000 0.249 270 A C 0.168 177.860 177.584 0.180 0.000 1.083 270 A CA -0.282 51.891 52.037 0.227 0.000 0.768 270 A CB 0.274 19.453 19.000 0.298 0.000 1.017 270 A HN 0.018 nan 8.150 nan 0.000 0.496 271 D N 3.150 123.661 120.400 0.185 0.000 2.357 271 D HA 0.057 4.697 4.640 0.000 0.000 0.265 271 D C 1.121 177.505 176.300 0.139 0.000 1.334 271 D CA -0.392 53.697 54.000 0.148 0.000 0.984 271 D CB 0.174 41.064 40.800 0.149 0.000 1.077 271 D HN 0.289 nan 8.370 nan 0.000 0.514 272 L N 3.337 124.641 121.223 0.135 0.000 2.127 272 L HA -0.149 4.191 4.340 0.000 0.000 0.211 272 L C 1.556 178.492 176.870 0.110 0.000 1.089 272 L CA 1.361 56.306 54.840 0.175 0.000 0.757 272 L CB -1.247 40.928 42.059 0.194 0.000 0.899 272 L HN 0.354 nan 8.230 nan 0.000 0.434 273 D N 0.238 120.676 120.400 0.063 0.000 2.144 273 D HA -0.067 4.573 4.640 0.000 0.000 0.200 273 D C 2.309 178.625 176.300 0.027 0.000 0.978 273 D CA 1.305 55.320 54.000 0.025 0.000 0.833 273 D CB 0.076 40.892 40.800 0.026 0.000 0.961 273 D HN 0.310 nan 8.370 nan 0.000 0.470 274 A N 0.898 123.754 122.820 0.060 0.000 1.873 274 A HA 0.054 4.374 4.320 0.000 0.000 0.215 274 A C 2.274 179.798 177.584 -0.099 0.000 1.186 274 A CA 1.706 53.804 52.037 0.101 0.000 0.616 274 A CB -0.955 18.193 19.000 0.247 0.000 0.823 274 A HN 0.214 nan 8.150 nan 0.000 0.442 275 A N -0.385 122.192 122.820 -0.405 0.000 1.917 275 A HA -0.088 4.232 4.320 0.000 0.000 0.219 275 A C 2.216 179.759 177.584 -0.067 0.000 1.182 275 A CA 2.067 53.612 52.037 -0.819 0.000 0.633 275 A CB -0.986 17.853 19.000 -0.267 0.000 0.819 275 A HN 0.444 nan 8.150 nan 0.000 0.448 276 V N -0.164 119.768 119.914 0.031 0.000 2.358 276 V HA -0.167 3.953 4.120 0.000 0.000 0.246 276 V C 3.065 179.134 176.094 -0.040 0.000 1.047 276 V CA 2.479 64.728 62.300 -0.084 0.000 1.035 276 V CB -1.398 30.287 31.823 -0.230 0.000 0.658 276 V HN 0.792 nan 8.190 nan 0.000 0.452 277 E N 0.728 120.932 120.200 0.007 0.000 2.110 277 E HA -0.174 4.176 4.350 0.000 0.000 0.193 277 E C 2.326 179.003 176.600 0.129 0.000 0.988 277 E CA 1.584 58.017 56.400 0.056 0.000 0.804 277 E CB -1.330 28.417 29.700 0.078 0.000 0.745 277 E HN 0.651 nan 8.360 nan 0.000 0.458 278 G N 0.438 109.371 108.800 0.222 0.000 2.421 278 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 278 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 278 G C 2.064 177.181 174.900 0.360 0.000 1.171 278 G CA 1.932 47.291 45.100 0.431 0.000 0.775 278 G HN 0.931 nan 8.290 nan 0.000 0.543 279 A N 0.829 123.732 122.820 0.138 0.000 1.940 279 A HA 0.001 4.321 4.320 0.000 0.000 0.219 279 A C 2.331 179.948 177.584 0.055 0.000 1.176 279 A CA 1.378 53.302 52.037 -0.188 0.000 0.631 279 A CB -0.264 18.612 19.000 -0.207 0.000 0.814 279 A HN 0.297 nan 8.150 nan 0.000 0.446 280 I N -0.230 120.395 120.570 0.092 0.000 2.252 280 I HA -0.206 3.964 4.170 0.000 0.000 0.245 280 I C 2.884 179.113 176.117 0.186 0.000 1.102 280 I CA 1.469 62.878 61.300 0.182 0.000 1.385 280 I CB -1.599 36.440 38.000 0.064 0.000 1.064 280 I HN 0.366 nan 8.210 nan 0.000 0.414 281 A N 0.796 123.686 122.820 0.117 0.000 1.897 281 A HA -0.157 4.164 4.320 0.000 0.000 0.215 281 A C 2.521 180.133 177.584 0.045 0.000 1.181 281 A CA 1.940 54.029 52.037 0.087 0.000 0.620 281 A CB -0.771 18.279 19.000 0.082 0.000 0.821 281 A HN 0.514 nan 8.150 nan 0.000 0.443 282 S N -0.812 114.888 115.700 -0.001 0.000 2.428 282 S HA -0.092 4.378 4.470 0.000 0.000 0.230 282 S C 1.785 176.335 174.600 -0.083 0.000 1.014 282 S CA 1.668 59.801 58.200 -0.113 0.000 0.957 282 S CB -0.076 62.904 63.200 -0.366 0.000 0.784 282 S HN 0.411 nan 8.310 nan 0.000 0.499 283 K N -0.152 120.194 120.400 -0.089 0.000 2.244 283 K HA 0.307 4.627 4.320 0.000 0.000 0.200 283 K C 0.911 177.233 176.600 -0.463 0.000 1.052 283 K CA 0.659 56.768 56.287 -0.296 0.000 0.980 283 K CB -0.213 32.059 32.500 -0.380 0.000 0.838 283 K HN 0.499 nan 8.250 nan 0.000 0.481 284 Y N 0.007 120.319 120.300 0.021 0.000 2.442 284 Y HA 0.329 4.880 4.550 0.000 0.000 0.250 284 Y C 0.297 176.198 175.900 0.002 0.000 1.113 284 Y CA -0.549 57.558 58.100 0.011 0.000 1.273 284 Y CB 0.224 38.686 38.460 0.004 0.000 1.138 284 Y HN -0.154 nan 8.280 nan 0.000 0.522 285 R N 2.185 122.742 120.500 0.095 0.000 2.566 285 R HA -0.131 4.209 4.340 0.000 0.000 0.273 285 R C 0.807 177.109 176.300 0.003 0.000 0.981 285 R CA 0.760 56.893 56.100 0.055 0.000 1.091 285 R CB -0.238 30.100 30.300 0.063 0.000 0.924 285 R HN 0.279 nan 8.270 nan 0.000 0.411 286 N N 2.586 121.267 118.700 -0.032 0.000 2.681 286 N HA -0.327 4.413 4.740 0.000 0.000 0.250 286 N C -0.776 174.704 175.510 -0.050 0.000 1.133 286 N CA 1.500 54.488 53.050 -0.102 0.000 0.732 286 N CB -0.970 37.367 38.487 -0.250 0.000 1.107 286 N HN 0.821 nan 8.380 nan 0.000 0.559 287 N N -1.172 117.536 118.700 0.013 0.000 2.754 287 N HA -0.176 4.564 4.740 0.000 0.000 0.248 287 N C 0.708 176.216 175.510 -0.003 0.000 1.093 287 N CA 2.267 55.348 53.050 0.052 0.000 0.699 287 N CB -1.552 36.961 38.487 0.042 0.000 1.016 287 N HN 1.150 nan 8.380 nan 0.000 0.552 288 G N -0.691 108.071 108.800 -0.063 0.000 2.155 288 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 288 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 288 G C 0.113 174.890 174.900 -0.205 0.000 0.983 288 G CA 0.613 45.630 45.100 -0.137 0.000 0.676 288 G HN 0.608 nan 8.290 nan 0.000 0.528 289 Q N 1.055 120.708 119.800 -0.245 0.000 2.823 289 Q HA 0.390 4.730 4.340 0.000 0.000 0.370 289 Q C 0.626 176.239 176.000 -0.644 0.000 1.110 289 Q CA 0.578 56.075 55.803 -0.510 0.000 0.990 289 Q CB 0.337 28.987 28.738 -0.147 0.000 1.383 289 Q HN 0.637 nan 8.270 nan 0.000 0.430 290 T N -4.751 109.516 114.554 -0.478 0.000 2.906 290 T HA 0.237 4.587 4.350 0.000 0.000 0.295 290 T C 1.058 175.686 174.700 -0.120 0.000 1.075 290 T CA -0.879 61.107 62.100 -0.190 0.000 1.005 290 T CB 1.245 70.192 68.868 0.132 0.000 1.136 290 T HN 0.317 nan 8.240 nan 0.000 0.498 291 C N 1.305 120.635 119.300 0.051 0.000 2.425 291 C HA -0.005 4.455 4.460 0.000 0.000 0.277 291 C C 2.707 177.777 174.990 0.132 0.000 1.280 291 C CA 0.620 59.726 59.018 0.147 0.000 1.744 291 C CB -1.641 26.215 27.740 0.193 0.000 1.989 291 C HN 0.869 nan 8.230 nan 0.000 0.491 292 V N -1.899 118.113 119.914 0.163 0.000 3.573 292 V HA 0.157 4.277 4.120 0.000 0.000 0.270 292 V C 0.901 177.128 176.094 0.221 0.000 1.221 292 V CA -0.295 62.111 62.300 0.177 0.000 1.163 292 V CB -1.993 29.976 31.823 0.243 0.000 0.847 292 V HN 0.591 nan 8.190 nan 0.000 0.468 293 C N 2.222 121.597 119.300 0.125 0.000 2.648 293 C HA 0.303 4.764 4.460 0.000 0.000 0.419 293 C C 1.460 176.503 174.990 0.087 0.000 1.352 293 C CA 0.321 59.383 59.018 0.073 0.000 1.816 293 C CB -0.361 27.361 27.740 -0.030 0.000 2.598 293 C HN 0.636 nan 8.230 nan 0.000 0.598 294 T N 4.017 118.604 114.554 0.055 0.000 2.933 294 T HA -0.047 4.303 4.350 0.000 0.000 0.306 294 T C 0.987 175.644 174.700 -0.071 0.000 1.045 294 T CA 0.813 62.894 62.100 -0.031 0.000 1.143 294 T CB 0.182 68.876 68.868 -0.291 0.000 1.003 294 T HN 0.860 nan 8.240 nan 0.000 0.540 295 N N 1.591 120.259 118.700 -0.052 0.000 2.360 295 N HA 0.127 4.867 4.740 0.000 0.000 0.211 295 N C -0.107 175.417 175.510 0.022 0.000 1.147 295 N CA -0.013 53.034 53.050 -0.005 0.000 0.866 295 N CB 0.677 39.179 38.487 0.024 0.000 1.206 295 N HN 0.384 nan 8.380 nan 0.000 0.478 296 R N 0.161 120.629 120.500 -0.054 0.000 2.502 296 R HA 0.292 4.632 4.340 0.000 0.000 0.300 296 R C -1.549 174.670 176.300 -0.136 0.000 0.984 296 R CA -0.604 55.448 56.100 -0.080 0.000 0.882 296 R CB 1.308 31.476 30.300 -0.220 0.000 1.180 296 R HN -0.005 nan 8.270 nan 0.000 0.444 297 F N 3.203 123.202 119.950 0.081 0.000 2.391 297 F HA 0.359 4.886 4.527 0.000 0.000 0.359 297 F C -0.183 175.634 175.800 0.027 0.000 1.122 297 F CA -0.347 57.730 58.000 0.127 0.000 1.120 297 F CB 0.697 39.759 39.000 0.103 0.000 1.142 297 F HN 0.360 nan 8.300 nan 0.000 0.483 298 F N 3.800 123.940 119.950 0.318 0.000 2.308 298 F HA 0.491 5.018 4.527 0.000 0.000 0.370 298 F C -0.382 175.683 175.800 0.443 0.000 1.100 298 F CA -0.876 57.332 58.000 0.346 0.000 1.108 298 F CB 0.986 40.012 39.000 0.044 0.000 1.293 298 F HN -0.004 nan 8.300 nan 0.000 0.478 299 V N 3.302 123.504 119.914 0.480 0.000 2.459 299 V HA 0.208 4.328 4.120 0.000 0.000 0.295 299 V C 0.257 176.299 176.094 -0.085 0.000 1.029 299 V CA -0.970 61.421 62.300 0.151 0.000 0.874 299 V CB 1.226 32.965 31.823 -0.140 0.000 0.985 299 V HN 0.572 nan 8.190 nan 0.000 0.438 300 H N 2.939 121.654 119.070 -0.591 0.000 2.972 300 H HA 0.014 4.570 4.556 0.000 0.000 0.343 300 H C 1.217 176.339 175.328 -0.343 0.000 1.054 300 H CA 1.079 56.508 56.048 -1.031 0.000 1.412 300 H CB 0.943 30.300 29.762 -0.675 0.000 1.385 300 H HN 0.924 nan 8.280 nan 0.000 0.600 301 E N 4.055 123.961 120.200 -0.489 0.000 2.068 301 E HA -0.307 4.043 4.350 0.000 0.000 0.207 301 E C 2.254 178.923 176.600 0.115 0.000 1.032 301 E CA 1.796 58.118 56.400 -0.129 0.000 0.839 301 E CB -0.005 29.564 29.700 -0.217 0.000 0.758 301 E HN 0.680 nan 8.360 nan 0.000 0.457 302 R N 0.010 120.675 120.500 0.274 0.000 2.117 302 R HA -0.162 4.178 4.340 0.000 0.000 0.243 302 R C 2.103 178.491 176.300 0.147 0.000 1.143 302 R CA 1.885 58.094 56.100 0.182 0.000 0.968 302 R CB -0.087 30.301 30.300 0.146 0.000 0.863 302 R HN 0.317 nan 8.270 nan 0.000 0.444 303 V N -2.716 117.295 119.914 0.163 0.000 3.483 303 V HA 0.077 4.197 4.120 0.000 0.000 0.301 303 V C 1.464 177.666 176.094 0.179 0.000 1.389 303 V CA -0.193 62.193 62.300 0.143 0.000 1.101 303 V CB -0.642 31.251 31.823 0.116 0.000 0.971 303 V HN 0.237 nan 8.190 nan 0.000 0.434 304 Y N 1.988 122.328 120.300 0.066 0.000 2.053 304 Y HA -0.239 4.311 4.550 0.000 0.000 0.277 304 Y C 2.395 178.357 175.900 0.103 0.000 1.159 304 Y CA 2.571 60.715 58.100 0.074 0.000 1.125 304 Y CB -0.092 38.382 38.460 0.024 0.000 0.969 304 Y HN 0.276 nan 8.280 nan 0.000 0.492 305 D N -0.151 120.450 120.400 0.335 0.000 2.117 305 D HA -0.201 4.439 4.640 0.000 0.000 0.197 305 D C 2.229 178.584 176.300 0.091 0.000 0.987 305 D CA 1.389 55.517 54.000 0.213 0.000 0.829 305 D CB -0.382 40.517 40.800 0.164 0.000 0.961 305 D HN 0.509 nan 8.370 nan 0.000 0.460 306 A N 0.747 123.625 122.820 0.096 0.000 1.883 306 A HA -0.207 4.113 4.320 0.000 0.000 0.217 306 A C 2.082 179.688 177.584 0.038 0.000 1.186 306 A CA 1.173 53.246 52.037 0.061 0.000 0.624 306 A CB -0.995 18.054 19.000 0.080 0.000 0.822 306 A HN 0.264 nan 8.150 nan 0.000 0.444 307 F N 0.714 120.617 119.950 -0.079 0.000 2.113 307 F HA 0.037 4.564 4.527 0.000 0.000 0.297 307 F C 2.564 178.242 175.800 -0.204 0.000 1.103 307 F CA 1.078 58.996 58.000 -0.135 0.000 1.248 307 F CB -0.469 38.447 39.000 -0.140 0.000 0.999 307 F HN 0.259 nan 8.300 nan 0.000 0.475 308 A N 0.298 123.031 122.820 -0.145 0.000 1.903 308 A HA -0.266 4.054 4.320 0.000 0.000 0.219 308 A C 2.009 179.436 177.584 -0.261 0.000 1.191 308 A CA 2.342 54.231 52.037 -0.246 0.000 0.638 308 A CB -1.121 17.779 19.000 -0.166 0.000 0.823 308 A HN 0.487 nan 8.150 nan 0.000 0.451 309 D N -0.471 119.821 120.400 -0.179 0.000 2.103 309 D HA -0.091 4.549 4.640 0.000 0.000 0.199 309 D C 1.939 178.116 176.300 -0.204 0.000 0.978 309 D CA 1.275 55.184 54.000 -0.151 0.000 0.829 309 D CB -0.379 40.371 40.800 -0.084 0.000 0.981 309 D HN 0.459 nan 8.370 nan 0.000 0.464 310 K N 0.251 120.504 120.400 -0.245 0.000 2.113 310 K HA -0.171 4.149 4.320 0.000 0.000 0.208 310 K C 2.065 178.451 176.600 -0.358 0.000 1.047 310 K CA 0.559 56.683 56.287 -0.272 0.000 0.928 310 K CB -0.244 32.087 32.500 -0.283 0.000 0.716 310 K HN 0.064 nan 8.250 nan 0.000 0.446 311 L N 1.087 121.993 121.223 -0.528 0.000 1.988 311 L HA -0.113 4.228 4.340 0.000 0.000 0.207 311 L C 2.283 178.952 176.870 -0.336 0.000 1.071 311 L CA 1.991 56.508 54.840 -0.539 0.000 0.744 311 L CB -0.969 40.631 42.059 -0.766 0.000 0.893 311 L HN 0.126 nan 8.230 nan 0.000 0.433 312 A N -0.401 122.254 122.820 -0.275 0.000 1.908 312 A HA -0.180 4.140 4.320 0.000 0.000 0.218 312 A C 2.449 179.930 177.584 -0.172 0.000 1.181 312 A CA 2.229 54.152 52.037 -0.190 0.000 0.627 312 A CB -1.300 17.614 19.000 -0.143 0.000 0.818 312 A HN 0.633 nan 8.150 nan 0.000 0.445 313 A N 0.006 122.724 122.820 -0.171 0.000 1.849 313 A HA 0.020 4.340 4.320 0.000 0.000 0.217 313 A C 2.561 180.053 177.584 -0.153 0.000 1.202 313 A CA 2.787 54.738 52.037 -0.144 0.000 0.629 313 A CB -1.321 17.598 19.000 -0.136 0.000 0.834 313 A HN 1.279 nan 8.150 nan 0.000 0.447 314 A N -1.045 121.665 122.820 -0.183 0.000 2.019 314 A HA 0.051 4.371 4.320 0.000 0.000 0.219 314 A C 2.159 179.620 177.584 -0.206 0.000 1.164 314 A CA 1.730 53.661 52.037 -0.177 0.000 0.644 314 A CB -0.786 18.102 19.000 -0.187 0.000 0.805 314 A HN 0.449 nan 8.150 nan 0.000 0.449 315 V N 0.769 120.536 119.914 -0.245 0.000 2.515 315 V HA -0.192 3.928 4.120 0.000 0.000 0.250 315 V C 2.872 178.816 176.094 -0.250 0.000 1.058 315 V CA 2.155 64.260 62.300 -0.324 0.000 1.064 315 V CB -0.638 30.991 31.823 -0.324 0.000 0.675 315 V HN 0.810 nan 8.190 nan 0.000 0.461 316 S N 0.619 116.213 115.700 -0.176 0.000 2.461 316 S HA -0.072 4.398 4.470 0.000 0.000 0.228 316 S C 1.997 176.527 174.600 -0.117 0.000 1.005 316 S CA 1.078 59.200 58.200 -0.131 0.000 0.942 316 S CB -0.417 62.722 63.200 -0.101 0.000 0.776 316 S HN 0.589 nan 8.310 nan 0.000 0.514 317 K N 1.049 121.376 120.400 -0.121 0.000 2.555 317 K HA 0.409 4.729 4.320 0.000 0.000 0.193 317 K C 0.716 177.254 176.600 -0.103 0.000 1.032 317 K CA 0.608 56.836 56.287 -0.099 0.000 1.004 317 K CB -0.962 31.484 32.500 -0.091 0.000 0.804 317 K HN 0.620 nan 8.250 nan 0.000 0.496 318 L N 0.069 121.210 121.223 -0.136 0.000 2.379 318 L HA 0.416 4.756 4.340 0.000 0.000 0.269 318 L C 0.122 176.928 176.870 -0.108 0.000 1.084 318 L CA -0.898 53.864 54.840 -0.131 0.000 0.802 318 L CB 1.814 43.752 42.059 -0.202 0.000 1.175 318 L HN 0.208 nan 8.230 nan 0.000 0.448 319 K N 1.131 121.482 120.400 -0.082 0.000 2.426 319 K HA 0.507 4.827 4.320 0.000 0.000 0.254 319 K C -1.396 175.160 176.600 -0.073 0.000 0.936 319 K CA -0.592 55.651 56.287 -0.074 0.000 0.801 319 K CB 1.791 34.261 32.500 -0.049 0.000 1.139 319 K HN 0.305 nan 8.250 nan 0.000 0.424 320 V N 3.325 123.159 119.914 -0.133 0.000 2.498 320 V HA 0.756 4.876 4.120 0.000 0.000 0.279 320 V C 0.660 176.680 176.094 -0.124 0.000 1.048 320 V CA 0.218 62.425 62.300 -0.154 0.000 0.967 320 V CB 0.824 32.368 31.823 -0.464 0.000 0.988 320 V HN 1.009 nan 8.190 nan 0.000 0.473 321 G N 2.593 111.400 108.800 0.011 0.000 2.322 321 G HA2 0.604 4.564 3.960 0.000 0.000 0.295 321 G HA3 0.604 4.564 3.960 0.000 0.000 0.295 321 G C -0.673 174.362 174.900 0.226 0.000 1.369 321 G CA -0.399 44.681 45.100 -0.033 0.000 0.821 321 G HN 0.871 nan 8.290 nan 0.000 0.536 322 R N -0.746 119.855 120.500 0.169 0.000 2.734 322 R HA 0.599 4.940 4.340 0.000 0.000 0.266 322 R C 1.731 178.111 176.300 0.134 0.000 1.044 322 R CA 1.149 57.394 56.100 0.242 0.000 1.128 322 R CB -0.206 30.191 30.300 0.162 0.000 1.010 322 R HN 2.176 nan 8.270 nan 0.000 0.461 323 G N -0.240 108.624 108.800 0.108 0.000 2.408 323 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 323 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 323 G C 1.711 176.637 174.900 0.043 0.000 1.150 323 G CA 1.666 46.804 45.100 0.063 0.000 0.776 323 G HN 0.915 nan 8.290 nan 0.000 0.542 324 T N -0.525 114.053 114.554 0.041 0.000 2.788 324 T HA -0.062 4.288 4.350 0.000 0.000 0.268 324 T C 1.177 175.890 174.700 0.022 0.000 1.044 324 T CA 0.980 63.096 62.100 0.026 0.000 1.139 324 T CB -0.203 68.678 68.868 0.022 0.000 0.867 324 T HN 0.447 nan 8.240 nan 0.000 0.454 325 E N 2.358 122.573 120.200 0.026 0.000 2.328 325 E HA 0.180 4.531 4.350 0.000 0.000 0.265 325 E C -0.236 176.371 176.600 0.013 0.000 1.057 325 E CA -0.292 56.117 56.400 0.015 0.000 0.916 325 E CB 0.357 30.064 29.700 0.011 0.000 0.993 325 E HN 0.318 nan 8.360 nan 0.000 0.446 326 S N 3.239 118.943 115.700 0.007 0.000 2.546 326 S HA 0.228 4.698 4.470 0.000 0.000 0.290 326 S C 1.051 175.651 174.600 0.001 0.000 1.290 326 S CA 1.004 59.207 58.200 0.005 0.000 1.069 326 S CB 0.226 63.427 63.200 0.002 0.000 0.846 326 S HN 0.893 nan 8.310 nan 0.000 0.495 327 G N 2.820 111.621 108.800 0.002 0.000 2.213 327 G HA2 -0.129 3.831 3.960 0.000 0.000 0.236 327 G HA3 -0.129 3.831 3.960 0.000 0.000 0.236 327 G C 0.238 175.135 174.900 -0.004 0.000 0.991 327 G CA 0.014 45.112 45.100 -0.004 0.000 0.629 327 G HN 1.553 nan 8.290 nan 0.000 0.517 328 A N 1.109 123.932 122.820 0.004 0.000 2.444 328 A HA 0.633 4.953 4.320 0.000 0.000 0.273 328 A C 1.351 178.945 177.584 0.016 0.000 1.136 328 A CA 1.493 53.536 52.037 0.011 0.000 0.799 328 A CB 0.154 19.173 19.000 0.032 0.000 1.081 328 A HN 1.419 nan 8.150 nan 0.000 0.509 329 T N 0.268 114.826 114.554 0.006 0.000 3.092 329 T HA 0.445 4.795 4.350 0.000 0.000 0.258 329 T C 0.021 174.736 174.700 0.025 0.000 1.031 329 T CA 0.086 62.192 62.100 0.011 0.000 0.925 329 T CB -0.528 68.336 68.868 -0.007 0.000 1.036 329 T HN 0.381 nan 8.240 nan 0.000 0.544 330 L N 1.694 122.939 121.223 0.037 0.000 2.529 330 L HA 0.629 4.969 4.340 0.000 0.000 0.260 330 L C 0.807 177.748 176.870 0.117 0.000 0.997 330 L CA -1.112 53.768 54.840 0.066 0.000 0.885 330 L CB 1.524 43.610 42.059 0.045 0.000 1.185 330 L HN 0.279 nan 8.230 nan 0.000 0.442 331 G N 3.034 111.888 108.800 0.091 0.000 2.486 331 G HA2 0.494 4.454 3.960 0.000 0.000 0.272 331 G HA3 0.494 4.454 3.960 0.000 0.000 0.272 331 G C -2.674 172.185 174.900 -0.069 0.000 1.426 331 G CA -0.702 44.445 45.100 0.079 0.000 1.058 331 G HN 0.297 nan 8.290 nan 0.000 0.531 332 P HA 0.427 nan 4.420 nan 0.000 0.290 332 P C -0.632 176.500 177.300 -0.279 0.000 1.283 332 P CA -0.871 61.844 63.100 -0.641 0.000 0.869 332 P CB 1.563 32.483 31.700 -1.299 0.000 1.100 333 L N 2.146 123.263 121.223 -0.176 0.000 2.492 333 L HA -0.005 4.335 4.340 0.000 0.000 0.280 333 L C 2.236 178.984 176.870 -0.202 0.000 1.240 333 L CA 0.439 55.207 54.840 -0.120 0.000 0.831 333 L CB -0.651 41.371 42.059 -0.060 0.000 1.100 333 L HN 0.354 nan 8.230 nan 0.000 0.505 334 I N 0.987 121.372 120.570 -0.309 0.000 2.361 334 I HA -0.173 3.997 4.170 0.000 0.000 0.251 334 I C 0.578 176.505 176.117 -0.317 0.000 1.133 334 I CA 1.190 62.209 61.300 -0.467 0.000 1.413 334 I CB -0.323 36.971 38.000 -1.177 0.000 1.073 334 I HN 1.000 nan 8.210 nan 0.000 0.424 335 N N -3.102 115.455 118.700 -0.239 0.000 3.339 335 N HA 0.079 4.819 4.740 0.000 0.000 0.275 335 N C 0.412 175.874 175.510 -0.081 0.000 1.514 335 N CA -0.558 52.408 53.050 -0.139 0.000 0.879 335 N CB 0.154 38.552 38.487 -0.149 0.000 1.557 335 N HN -0.293 nan 8.380 nan 0.000 0.524 336 E N 0.310 120.479 120.200 -0.051 0.000 2.033 336 E HA -0.164 4.186 4.350 0.000 0.000 0.199 336 E C 1.773 178.361 176.600 -0.020 0.000 1.011 336 E CA 2.295 58.679 56.400 -0.026 0.000 0.815 336 E CB -0.869 28.813 29.700 -0.030 0.000 0.755 336 E HN 0.679 nan 8.360 nan 0.000 0.451 337 A N 0.963 123.766 122.820 -0.028 0.000 1.986 337 A HA -0.190 4.130 4.320 0.000 0.000 0.220 337 A C 2.395 179.977 177.584 -0.003 0.000 1.171 337 A CA 2.536 54.566 52.037 -0.012 0.000 0.640 337 A CB -0.675 18.318 19.000 -0.012 0.000 0.811 337 A HN 0.326 nan 8.150 nan 0.000 0.451 338 A N -0.478 122.331 122.820 -0.019 0.000 1.902 338 A HA 0.004 4.324 4.320 0.000 0.000 0.217 338 A C 2.226 179.797 177.584 -0.021 0.000 1.181 338 A CA 1.829 53.869 52.037 0.004 0.000 0.623 338 A CB -0.960 18.027 19.000 -0.022 0.000 0.818 338 A HN 0.488 nan 8.150 nan 0.000 0.443 339 V N 0.391 120.287 119.914 -0.031 0.000 2.295 339 V HA -0.238 3.882 4.120 0.000 0.000 0.246 339 V C 3.115 179.177 176.094 -0.053 0.000 1.049 339 V CA 2.736 65.006 62.300 -0.050 0.000 1.024 339 V CB -1.573 30.287 31.823 0.061 0.000 0.648 339 V HN 0.714 nan 8.190 nan 0.000 0.447 340 K N 0.584 120.984 120.400 0.000 0.000 2.113 340 K HA -0.301 4.019 4.320 0.000 0.000 0.208 340 K C 2.097 178.707 176.600 0.016 0.000 1.047 340 K CA 2.344 58.641 56.287 0.017 0.000 0.928 340 K CB -0.738 31.773 32.500 0.019 0.000 0.716 340 K HN 0.501 nan 8.250 nan 0.000 0.446 341 K N 0.216 120.630 120.400 0.024 0.000 2.057 341 K HA -0.032 4.288 4.320 0.000 0.000 0.207 341 K C 2.045 178.718 176.600 0.122 0.000 1.049 341 K CA 1.465 57.806 56.287 0.090 0.000 0.931 341 K CB -0.384 32.181 32.500 0.108 0.000 0.714 341 K HN 0.210 nan 8.250 nan 0.000 0.440 342 V N 0.821 120.711 119.914 -0.040 0.000 2.358 342 V HA -0.215 3.905 4.120 0.000 0.000 0.246 342 V C 2.061 178.104 176.094 -0.085 0.000 1.047 342 V CA 2.029 64.235 62.300 -0.157 0.000 1.035 342 V CB -0.481 31.005 31.823 -0.561 0.000 0.658 342 V HN 0.375 nan 8.190 nan 0.000 0.452 343 E N 0.043 120.201 120.200 -0.070 0.000 2.077 343 E HA -0.219 4.131 4.350 0.000 0.000 0.193 343 E C 2.461 179.106 176.600 0.075 0.000 0.989 343 E CA 1.517 57.966 56.400 0.081 0.000 0.800 343 E CB -0.264 29.512 29.700 0.127 0.000 0.746 343 E HN 0.515 nan 8.360 nan 0.000 0.452 344 S N -0.209 115.518 115.700 0.045 0.000 2.365 344 S HA -0.233 4.237 4.470 0.000 0.000 0.225 344 S C 1.893 176.473 174.600 -0.033 0.000 1.039 344 S CA 1.257 59.453 58.200 -0.007 0.000 1.033 344 S CB -0.268 62.904 63.200 -0.045 0.000 0.887 344 S HN 0.396 nan 8.310 nan 0.000 0.447 345 H N 0.272 119.356 119.070 0.022 0.000 2.423 345 H HA 0.047 4.603 4.556 0.000 0.000 0.297 345 H C 2.190 177.546 175.328 0.045 0.000 1.075 345 H CA 1.571 57.641 56.048 0.037 0.000 1.342 345 H CB -0.195 29.589 29.762 0.037 0.000 1.395 345 H HN 0.447 nan 8.280 nan 0.000 0.530 346 I N 0.558 121.226 120.570 0.163 0.000 2.163 346 I HA -0.208 3.962 4.170 0.000 0.000 0.240 346 I C 2.924 179.095 176.117 0.089 0.000 1.081 346 I CA 0.947 62.326 61.300 0.131 0.000 1.353 346 I CB -0.390 37.711 38.000 0.167 0.000 1.054 346 I HN 0.109 nan 8.210 nan 0.000 0.407 347 A N 0.435 123.300 122.820 0.075 0.000 1.892 347 A HA -0.338 3.982 4.320 0.000 0.000 0.218 347 A C 2.180 179.781 177.584 0.027 0.000 1.188 347 A CA 2.408 54.473 52.037 0.047 0.000 0.631 347 A CB -0.918 18.105 19.000 0.038 0.000 0.822 347 A HN 0.526 nan 8.150 nan 0.000 0.447 348 D N -0.214 120.192 120.400 0.011 0.000 2.104 348 D HA -0.116 4.524 4.640 0.000 0.000 0.194 348 D C 2.156 178.466 176.300 0.015 0.000 0.994 348 D CA 1.625 55.623 54.000 -0.003 0.000 0.830 348 D CB -0.143 40.630 40.800 -0.044 0.000 0.959 348 D HN 0.348 nan 8.370 nan 0.000 0.452 349 A N 0.581 123.421 122.820 0.033 0.000 1.873 349 A HA -0.120 4.201 4.320 0.000 0.000 0.215 349 A C 2.252 179.844 177.584 0.014 0.000 1.186 349 A CA 0.784 52.836 52.037 0.025 0.000 0.616 349 A CB -0.670 18.353 19.000 0.039 0.000 0.823 349 A HN 0.270 nan 8.150 nan 0.000 0.442 350 L N -0.176 121.062 121.223 0.025 0.000 2.012 350 L HA -0.168 4.172 4.340 0.000 0.000 0.210 350 L C 3.006 179.883 176.870 0.013 0.000 1.073 350 L CA 2.009 56.861 54.840 0.021 0.000 0.748 350 L CB -1.263 40.815 42.059 0.032 0.000 0.891 350 L HN 0.417 nan 8.230 nan 0.000 0.431 351 A N -1.037 121.791 122.820 0.014 0.000 1.908 351 A HA -0.232 4.088 4.320 0.000 0.000 0.218 351 A C 2.226 179.814 177.584 0.005 0.000 1.181 351 A CA 1.701 53.744 52.037 0.009 0.000 0.627 351 A CB -0.447 18.558 19.000 0.009 0.000 0.818 351 A HN 0.409 nan 8.150 nan 0.000 0.445 352 K N -1.460 118.943 120.400 0.005 0.000 2.525 352 K HA 0.173 4.493 4.320 0.000 0.000 0.192 352 K C 0.609 177.206 176.600 -0.006 0.000 1.029 352 K CA 0.550 56.838 56.287 0.002 0.000 1.029 352 K CB -0.036 32.468 32.500 0.006 0.000 0.814 352 K HN 0.714 nan 8.250 nan 0.000 0.503 353 G N 0.901 109.697 108.800 -0.007 0.000 2.247 353 G HA2 -0.090 3.870 3.960 0.000 0.000 0.111 353 G HA3 -0.090 3.870 3.960 0.000 0.000 0.111 353 G C -0.335 174.552 174.900 -0.021 0.000 1.045 353 G CA -0.210 44.882 45.100 -0.013 0.000 0.715 353 G HN 0.330 nan 8.290 nan 0.000 0.485 354 A N -0.168 122.642 122.820 -0.016 0.000 2.325 354 A HA 0.877 5.197 4.320 0.000 0.000 0.333 354 A C 0.457 178.041 177.584 -0.001 0.000 1.155 354 A CA -0.113 51.913 52.037 -0.019 0.000 0.814 354 A CB 1.442 20.427 19.000 -0.024 0.000 1.206 354 A HN 0.952 nan 8.150 nan 0.000 0.482 355 S N 1.246 116.949 115.700 0.004 0.000 2.404 355 S HA 0.319 4.789 4.470 0.000 0.000 0.309 355 S C -0.208 174.403 174.600 0.018 0.000 1.076 355 S CA -0.382 57.825 58.200 0.012 0.000 1.095 355 S CB 0.096 63.304 63.200 0.013 0.000 0.972 355 S HN 0.715 nan 8.310 nan 0.000 0.484 356 L N 5.636 126.871 121.223 0.020 0.000 2.530 356 L HA 0.231 4.571 4.340 0.000 0.000 0.273 356 L C 0.824 177.702 176.870 0.014 0.000 1.141 356 L CA 0.872 55.728 54.840 0.026 0.000 0.905 356 L CB -0.123 41.957 42.059 0.035 0.000 1.202 356 L HN 0.738 nan 8.230 nan 0.000 0.473 357 M N 2.622 122.227 119.600 0.008 0.000 2.476 357 M HA 0.085 4.565 4.480 0.000 0.000 0.262 357 M C 0.361 176.650 176.300 -0.019 0.000 1.111 357 M CA 0.591 55.886 55.300 -0.010 0.000 1.127 357 M CB 0.166 32.751 32.600 -0.024 0.000 1.376 357 M HN 0.820 nan 8.290 nan 0.000 0.465 358 T N -0.960 113.589 114.554 -0.009 0.000 3.128 358 T HA 0.475 4.825 4.350 0.000 0.000 0.363 358 T C -0.256 174.448 174.700 0.006 0.000 1.610 358 T CA 0.206 62.296 62.100 -0.017 0.000 1.126 358 T CB 0.919 69.761 68.868 -0.044 0.000 1.416 358 T HN 0.630 nan 8.240 nan 0.000 0.480 359 G N 2.344 111.141 108.800 -0.006 0.000 2.552 359 G HA2 0.305 4.265 3.960 0.000 0.000 0.265 359 G HA3 0.305 4.265 3.960 0.000 0.000 0.265 359 G C 1.019 175.925 174.900 0.010 0.000 1.234 359 G CA 1.303 46.400 45.100 -0.005 0.000 0.944 359 G HN 2.561 nan 8.290 nan 0.000 0.568 360 G N -3.444 105.383 108.800 0.044 0.000 2.168 360 G HA2 0.561 4.522 3.960 0.000 0.000 0.197 360 G HA3 0.561 4.522 3.960 0.000 0.000 0.197 360 G C 0.464 175.397 174.900 0.055 0.000 0.997 360 G CA 1.446 46.617 45.100 0.117 0.000 0.658 360 G HN 2.681 nan 8.290 nan 0.000 0.513 361 K N -0.179 120.065 120.400 -0.261 0.000 2.548 361 K HA 0.886 5.206 4.320 0.000 0.000 0.282 361 K C 0.160 176.199 176.600 -0.934 0.000 1.006 361 K CA -0.295 55.783 56.287 -0.348 0.000 0.892 361 K CB 0.716 33.125 32.500 -0.153 0.000 1.499 361 K HN 0.655 nan 8.250 nan 0.000 0.433 362 R N 1.257 121.452 120.500 -0.509 0.000 2.694 362 R HA 0.197 4.537 4.340 0.000 0.000 0.268 362 R C 0.227 176.416 176.300 -0.185 0.000 1.061 362 R CA -0.640 55.256 56.100 -0.340 0.000 1.133 362 R CB 0.355 30.694 30.300 0.065 0.000 1.020 362 R HN 0.717 nan 8.270 nan 0.000 0.475 363 H N 0.793 119.787 119.070 -0.127 0.000 2.582 363 H HA 0.085 4.641 4.556 0.000 0.000 0.345 363 H C 0.643 175.958 175.328 -0.022 0.000 1.104 363 H CA 0.045 56.058 56.048 -0.059 0.000 1.390 363 H CB 1.424 31.205 29.762 0.032 0.000 1.461 363 H HN 0.795 nan 8.280 nan 0.000 0.551 364 A N 4.527 127.019 122.820 -0.548 0.000 2.234 364 A HA -0.120 4.200 4.320 0.000 0.000 0.216 364 A C 2.350 179.785 177.584 -0.249 0.000 1.167 364 A CA 1.404 53.222 52.037 -0.363 0.000 0.698 364 A CB -0.917 17.850 19.000 -0.387 0.000 0.779 364 A HN 0.635 nan 8.150 nan 0.000 0.475 365 L N -2.341 118.757 121.223 -0.208 0.000 2.509 365 L HA 0.494 4.834 4.340 0.000 0.000 0.222 365 L C 1.622 178.557 176.870 0.108 0.000 1.123 365 L CA 1.256 56.029 54.840 -0.110 0.000 0.856 365 L CB -1.927 39.924 42.059 -0.347 0.000 0.985 365 L HN 1.634 nan 8.230 nan 0.000 0.456 366 G N -2.167 106.747 108.800 0.190 0.000 2.632 366 G HA2 -0.084 3.876 3.960 0.000 0.000 0.224 366 G HA3 -0.084 3.876 3.960 0.000 0.000 0.224 366 G C 0.253 175.409 174.900 0.427 0.000 1.341 366 G CA 0.485 45.718 45.100 0.222 0.000 0.880 366 G HN 1.677 nan 8.290 nan 0.000 0.566 367 H N -1.894 117.298 119.070 0.204 0.000 1.452 367 H HA -0.248 4.308 4.556 0.000 0.000 0.090 367 H C 2.194 177.576 175.328 0.090 0.000 0.968 367 H CA 3.274 59.403 56.048 0.136 0.000 1.901 367 H CB -1.211 28.639 29.762 0.146 0.000 2.257 367 H HN 1.747 nan 8.280 nan 0.000 0.961 368 G N -0.121 108.741 108.800 0.102 0.000 2.985 368 G HA2 0.162 4.122 3.960 0.000 0.000 0.209 368 G HA3 0.162 4.122 3.960 0.000 0.000 0.209 368 G C -0.273 174.612 174.900 -0.024 0.000 1.165 368 G CA -0.013 45.058 45.100 -0.049 0.000 0.776 368 G HN 0.211 nan 8.290 nan 0.000 0.541 369 F N 0.202 120.269 119.950 0.195 0.000 2.538 369 F HA 0.519 5.046 4.527 0.000 0.000 0.371 369 F C -0.083 175.887 175.800 0.285 0.000 1.087 369 F CA -0.450 57.669 58.000 0.198 0.000 1.250 369 F CB 0.507 39.628 39.000 0.202 0.000 1.110 369 F HN -0.031 nan 8.300 nan 0.000 0.570 370 F N 1.640 121.739 119.950 0.247 0.000 2.619 370 F HA 0.327 4.854 4.527 0.000 0.000 0.308 370 F C -0.561 175.319 175.800 0.133 0.000 1.097 370 F CA -0.982 57.129 58.000 0.185 0.000 0.953 370 F CB 1.397 40.475 39.000 0.130 0.000 1.287 370 F HN 0.425 nan 8.300 nan 0.000 0.446 371 E N 6.015 126.091 120.200 -0.207 0.000 2.366 371 E HA 0.149 4.499 4.350 0.000 0.000 0.266 371 E C -2.282 174.432 176.600 0.189 0.000 1.015 371 E CA -1.654 54.717 56.400 -0.049 0.000 0.906 371 E CB 0.306 29.911 29.700 -0.158 0.000 0.979 371 E HN 0.158 nan 8.360 nan 0.000 0.443 372 P HA -0.069 nan 4.420 nan 0.000 0.256 372 P C -0.749 176.653 177.300 0.169 0.000 1.189 372 P CA 0.341 63.554 63.100 0.188 0.000 0.808 372 P CB 0.292 31.920 31.700 -0.120 0.000 0.793 373 T N 2.677 117.401 114.554 0.283 0.000 2.902 373 T HA 0.445 4.795 4.350 0.000 0.000 0.283 373 T C 0.055 174.858 174.700 0.171 0.000 1.009 373 T CA -0.469 61.755 62.100 0.208 0.000 1.051 373 T CB 1.242 70.274 68.868 0.273 0.000 0.999 373 T HN 0.063 nan 8.240 nan 0.000 0.474 374 V N 3.722 123.689 119.914 0.087 0.000 2.524 374 V HA 0.398 4.518 4.120 0.000 0.000 0.297 374 V C -0.512 175.595 176.094 0.022 0.000 1.035 374 V CA -0.790 61.531 62.300 0.034 0.000 0.867 374 V CB 1.338 33.135 31.823 -0.044 0.000 1.004 374 V HN 0.705 nan 8.190 nan 0.000 0.426 375 L N 4.386 125.628 121.223 0.032 0.000 2.334 375 L HA 0.791 5.131 4.340 0.000 0.000 0.275 375 L C 0.657 177.536 176.870 0.016 0.000 1.036 375 L CA -0.288 54.567 54.840 0.026 0.000 0.807 375 L CB 2.176 44.254 42.059 0.032 0.000 1.231 375 L HN 0.785 nan 8.230 nan 0.000 0.438 376 T N -2.829 111.747 114.554 0.037 0.000 2.905 376 T HA 0.597 4.947 4.350 0.000 0.000 0.283 376 T C 0.765 175.498 174.700 0.054 0.000 1.031 376 T CA -0.100 62.067 62.100 0.112 0.000 1.002 376 T CB 1.659 70.643 68.868 0.194 0.000 1.200 376 T HN 0.934 nan 8.240 nan 0.000 0.560 377 G N -0.071 108.775 108.800 0.076 0.000 2.179 377 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 377 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 377 G C 0.085 174.906 174.900 -0.133 0.000 1.010 377 G CA 0.080 45.144 45.100 -0.060 0.000 0.736 377 G HN 1.103 nan 8.290 nan 0.000 0.513 378 V N -0.454 119.315 119.914 -0.242 0.000 2.811 378 V HA 0.685 4.806 4.120 0.000 0.000 0.302 378 V C 0.709 176.465 176.094 -0.564 0.000 1.063 378 V CA 0.856 62.850 62.300 -0.510 0.000 1.088 378 V CB 1.057 32.329 31.823 -0.919 0.000 0.982 378 V HN 1.019 nan 8.190 nan 0.000 0.485 379 K N 4.102 124.282 120.400 -0.366 0.000 2.482 379 K HA 0.654 4.974 4.320 0.000 0.000 0.257 379 K C -2.383 174.320 176.600 0.172 0.000 0.969 379 K CA -1.516 54.741 56.287 -0.050 0.000 0.842 379 K CB 0.841 33.343 32.500 0.003 0.000 1.359 379 K HN 0.404 nan 8.250 nan 0.000 0.441 380 P HA -0.271 nan 4.420 nan 0.000 0.218 380 P C 0.654 178.087 177.300 0.222 0.000 1.152 380 P CA 1.824 65.129 63.100 0.341 0.000 0.857 380 P CB 0.179 32.029 31.700 0.249 0.000 0.787 381 D N -1.972 118.517 120.400 0.147 0.000 2.350 381 D HA -0.111 4.529 4.640 0.000 0.000 0.216 381 D C 0.826 177.184 176.300 0.098 0.000 0.968 381 D CA 0.529 54.591 54.000 0.103 0.000 0.894 381 D CB -0.532 40.309 40.800 0.068 0.000 0.909 381 D HN 0.223 nan 8.370 nan 0.000 0.520 382 M N 1.039 120.709 119.600 0.116 0.000 2.240 382 M HA 0.010 4.490 4.480 0.000 0.000 0.333 382 M C 0.852 177.243 176.300 0.152 0.000 1.110 382 M CA -0.292 55.072 55.300 0.106 0.000 1.173 382 M CB 1.042 33.689 32.600 0.078 0.000 1.458 382 M HN -0.335 nan 8.290 nan 0.000 0.458 383 D N 0.864 121.334 120.400 0.117 0.000 2.117 383 D HA -0.153 4.487 4.640 0.000 0.000 0.197 383 D C 1.772 178.253 176.300 0.301 0.000 0.987 383 D CA 1.027 55.098 54.000 0.119 0.000 0.829 383 D CB -0.101 40.647 40.800 -0.087 0.000 0.961 383 D HN 0.425 nan 8.370 nan 0.000 0.460 384 V N 0.707 120.882 119.914 0.435 0.000 2.469 384 V HA -0.277 3.843 4.120 0.000 0.000 0.251 384 V C 2.121 178.409 176.094 0.323 0.000 1.064 384 V CA 2.072 64.627 62.300 0.425 0.000 1.066 384 V CB -0.555 31.470 31.823 0.338 0.000 0.667 384 V HN 0.230 nan 8.190 nan 0.000 0.461 385 A N -0.530 122.513 122.820 0.371 0.000 1.978 385 A HA -0.179 4.141 4.320 0.000 0.000 0.220 385 A C 2.300 180.023 177.584 0.232 0.000 1.170 385 A CA 2.585 54.820 52.037 0.330 0.000 0.636 385 A CB -0.553 18.682 19.000 0.391 0.000 0.810 385 A HN 0.668 nan 8.150 nan 0.000 0.448 386 K N -0.574 119.968 120.400 0.236 0.000 2.370 386 K HA 0.326 4.646 4.320 0.000 0.000 0.194 386 K C 0.662 177.419 176.600 0.261 0.000 1.070 386 K CA 0.768 57.188 56.287 0.222 0.000 0.998 386 K CB 0.049 32.653 32.500 0.173 0.000 0.911 386 K HN 0.634 nan 8.250 nan 0.000 0.533 387 E N 0.376 120.732 120.200 0.260 0.000 2.227 387 E HA 0.258 4.608 4.350 0.000 0.000 0.268 387 E C -1.295 175.354 176.600 0.081 0.000 0.907 387 E CA -0.593 55.942 56.400 0.225 0.000 0.786 387 E CB 1.612 31.516 29.700 0.340 0.000 1.191 387 E HN 0.390 nan 8.360 nan 0.000 0.411 388 E N 1.478 121.659 120.200 -0.033 0.000 2.257 388 E HA 0.060 4.410 4.350 0.000 0.000 0.278 388 E C 0.220 176.753 176.600 -0.110 0.000 1.049 388 E CA 0.027 56.377 56.400 -0.085 0.000 0.876 388 E CB 1.150 30.765 29.700 -0.141 0.000 1.035 388 E HN 0.551 nan 8.360 nan 0.000 0.419 389 T N 3.208 117.673 114.554 -0.147 0.000 2.812 389 T HA -0.130 4.220 4.350 0.000 0.000 0.264 389 T C 0.539 175.296 174.700 0.094 0.000 1.042 389 T CA 0.304 62.279 62.100 -0.208 0.000 1.140 389 T CB -0.148 68.589 68.868 -0.217 0.000 0.870 389 T HN 0.575 nan 8.240 nan 0.000 0.445 390 F N 0.809 120.713 119.950 -0.077 0.000 3.069 390 F HA -0.161 4.366 4.527 0.000 0.000 0.285 390 F C 0.956 176.761 175.800 0.009 0.000 0.827 390 F CA 0.655 58.655 58.000 0.000 0.000 1.108 390 F CB -1.530 37.516 39.000 0.076 0.000 1.252 390 F HN 0.328 nan 8.300 nan 0.000 0.483 391 G N -1.289 107.542 108.800 0.051 0.000 3.086 391 G HA2 0.696 4.656 3.960 0.000 0.000 0.282 391 G HA3 0.696 4.656 3.960 0.000 0.000 0.282 391 G C -2.883 171.993 174.900 -0.040 0.000 1.343 391 G CA -0.622 44.471 45.100 -0.012 0.000 0.895 391 G HN -0.164 nan 8.290 nan 0.000 0.557 392 P HA 0.316 nan 4.420 nan 0.000 0.209 392 P C -0.960 176.427 177.300 0.145 0.000 1.843 392 P CA -0.173 62.975 63.100 0.080 0.000 0.985 392 P CB 0.337 32.244 31.700 0.344 0.000 1.904 393 L N 0.714 121.948 121.223 0.018 0.000 2.356 393 L HA 0.780 5.120 4.340 0.000 0.000 0.277 393 L C -0.725 176.198 176.870 0.090 0.000 0.996 393 L CA -0.883 54.012 54.840 0.090 0.000 0.822 393 L CB 1.917 44.013 42.059 0.062 0.000 1.256 393 L HN 0.080 nan 8.230 nan 0.000 0.413 394 A N 6.521 129.426 122.820 0.142 0.000 2.786 394 A HA 0.744 5.064 4.320 0.000 0.000 0.346 394 A C -2.654 175.018 177.584 0.148 0.000 1.265 394 A CA -1.257 50.883 52.037 0.172 0.000 0.858 394 A CB -0.263 18.739 19.000 0.002 0.000 1.118 394 A HN 0.520 nan 8.150 nan 0.000 0.482 395 P HA 0.362 nan 4.420 nan 0.000 0.292 395 P C -0.527 176.928 177.300 0.259 0.000 1.326 395 P CA -0.039 63.172 63.100 0.185 0.000 0.787 395 P CB 0.942 32.760 31.700 0.197 0.000 0.903 396 L N 4.460 125.745 121.223 0.103 0.000 2.292 396 L HA 0.456 4.796 4.340 0.000 0.000 0.284 396 L C 0.273 177.223 176.870 0.133 0.000 1.065 396 L CA -0.417 54.522 54.840 0.165 0.000 0.806 396 L CB 0.170 42.201 42.059 -0.048 0.000 1.175 396 L HN 0.254 nan 8.230 nan 0.000 0.431 397 F N 1.624 121.610 119.950 0.061 0.000 2.507 397 F HA 0.556 5.083 4.527 0.000 0.000 0.327 397 F C 0.424 176.396 175.800 0.287 0.000 1.068 397 F CA -0.753 57.254 58.000 0.011 0.000 0.965 397 F CB 1.876 40.536 39.000 -0.567 0.000 1.192 397 F HN 0.406 nan 8.300 nan 0.000 0.476 398 R N 2.653 123.396 120.500 0.405 0.000 2.393 398 R HA 0.582 4.922 4.340 0.000 0.000 0.310 398 R C -1.698 174.816 176.300 0.357 0.000 0.968 398 R CA -0.489 55.777 56.100 0.277 0.000 0.867 398 R CB 1.002 31.275 30.300 -0.045 0.000 1.124 398 R HN 0.628 nan 8.270 nan 0.000 0.450 399 F N 1.775 121.794 119.950 0.115 0.000 2.576 399 F HA 0.747 5.275 4.527 0.000 0.000 0.313 399 F C -0.387 175.273 175.800 -0.234 0.000 1.078 399 F CA -0.671 57.334 58.000 0.008 0.000 0.921 399 F CB 1.761 40.802 39.000 0.068 0.000 1.232 399 F HN 0.506 nan 8.300 nan 0.000 0.459 400 A N 1.516 124.314 122.820 -0.037 0.000 1.919 400 A HA 0.389 4.709 4.320 0.000 0.000 0.211 400 A C 0.901 178.499 177.584 0.024 0.000 1.310 400 A CA 0.886 52.819 52.037 -0.173 0.000 0.651 400 A CB -0.969 18.023 19.000 -0.014 0.000 0.996 400 A HN 0.948 nan 8.150 nan 0.000 0.479 401 S N -1.152 114.685 115.700 0.228 0.000 2.722 401 S HA 0.413 4.883 4.470 0.000 0.000 0.292 401 S C 0.643 175.484 174.600 0.401 0.000 1.135 401 S CA 0.217 58.599 58.200 0.304 0.000 1.003 401 S CB 1.672 64.985 63.200 0.188 0.000 1.067 401 S HN 0.435 nan 8.310 nan 0.000 0.546 402 E N 0.398 120.815 120.200 0.361 0.000 2.047 402 E HA -0.195 4.155 4.350 0.000 0.000 0.191 402 E C 1.856 178.536 176.600 0.134 0.000 0.987 402 E CA 1.140 57.732 56.400 0.320 0.000 0.799 402 E CB -0.273 29.587 29.700 0.267 0.000 0.752 402 E HN 0.838 nan 8.360 nan 0.000 0.449 403 E N 0.896 121.159 120.200 0.104 0.000 2.065 403 E HA -0.323 4.027 4.350 0.000 0.000 0.201 403 E C 2.064 178.672 176.600 0.013 0.000 1.016 403 E CA 1.747 58.176 56.400 0.048 0.000 0.818 403 E CB -0.209 29.523 29.700 0.053 0.000 0.749 403 E HN 0.349 nan 8.360 nan 0.000 0.453 404 E N 0.115 120.340 120.200 0.041 0.000 2.070 404 E HA -0.237 4.113 4.350 0.000 0.000 0.197 404 E C 2.382 178.931 176.600 -0.085 0.000 1.004 404 E CA 1.401 57.814 56.400 0.023 0.000 0.805 404 E CB -0.193 29.567 29.700 0.100 0.000 0.744 404 E HN 0.300 nan 8.360 nan 0.000 0.451 405 L N 0.469 121.575 121.223 -0.195 0.000 2.056 405 L HA -0.132 4.208 4.340 0.000 0.000 0.207 405 L C 2.309 178.895 176.870 -0.473 0.000 1.078 405 L CA 1.288 55.798 54.840 -0.550 0.000 0.749 405 L CB -0.489 40.901 42.059 -1.115 0.000 0.901 405 L HN 0.027 nan 8.230 nan 0.000 0.433 406 V N 0.253 120.007 119.914 -0.267 0.000 2.255 406 V HA -0.351 3.769 4.120 0.000 0.000 0.247 406 V C 2.817 178.804 176.094 -0.179 0.000 1.051 406 V CA 2.319 64.505 62.300 -0.190 0.000 1.018 406 V CB -0.763 31.006 31.823 -0.092 0.000 0.641 406 V HN 0.553 nan 8.190 nan 0.000 0.445 407 R N -0.742 119.676 120.500 -0.137 0.000 2.103 407 R HA -0.207 4.133 4.340 0.000 0.000 0.242 407 R C 2.188 178.408 176.300 -0.132 0.000 1.142 407 R CA 1.777 57.816 56.100 -0.101 0.000 0.960 407 R CB -0.278 29.989 30.300 -0.055 0.000 0.858 407 R HN 0.348 nan 8.270 nan 0.000 0.439 408 L N -0.014 121.079 121.223 -0.217 0.000 2.072 408 L HA -0.018 4.322 4.340 0.000 0.000 0.205 408 L C 2.359 178.974 176.870 -0.425 0.000 1.079 408 L CA 1.992 56.672 54.840 -0.267 0.000 0.752 408 L CB -0.755 41.115 42.059 -0.315 0.000 0.906 408 L HN 0.260 nan 8.230 nan 0.000 0.436 409 A N -1.107 121.354 122.820 -0.598 0.000 2.016 409 A HA -0.077 4.243 4.320 0.000 0.000 0.217 409 A C 1.946 179.502 177.584 -0.047 0.000 1.162 409 A CA 1.082 52.841 52.037 -0.463 0.000 0.662 409 A CB -0.349 18.326 19.000 -0.542 0.000 0.812 409 A HN 0.436 nan 8.150 nan 0.000 0.450 410 N N 0.257 118.918 118.700 -0.065 0.000 2.422 410 N HA -0.034 4.706 4.740 0.000 0.000 0.181 410 N C -0.023 175.446 175.510 -0.068 0.000 1.080 410 N CA 0.438 53.463 53.050 -0.042 0.000 0.893 410 N CB -0.143 38.301 38.487 -0.071 0.000 0.973 410 N HN 0.331 nan 8.380 nan 0.000 0.456 411 D N 1.026 121.394 120.400 -0.054 0.000 2.736 411 D HA 0.002 4.643 4.640 0.000 0.000 0.228 411 D C -0.634 175.660 176.300 -0.011 0.000 1.077 411 D CA 0.437 54.417 54.000 -0.033 0.000 1.096 411 D CB -0.421 40.372 40.800 -0.011 0.000 1.138 411 D HN -0.041 nan 8.370 nan 0.000 0.461 412 T N -1.461 113.068 114.554 -0.042 0.000 2.932 412 T HA 0.463 4.813 4.350 0.000 0.000 0.318 412 T C 0.907 175.508 174.700 -0.164 0.000 1.265 412 T CA 0.099 62.178 62.100 -0.034 0.000 1.036 412 T CB 1.283 70.213 68.868 0.103 0.000 1.209 412 T HN 0.013 nan 8.240 nan 0.000 0.484 413 E N 2.728 122.729 120.200 -0.332 0.000 2.204 413 E HA 0.200 4.550 4.350 0.000 0.000 0.194 413 E C 0.205 176.486 176.600 -0.531 0.000 0.989 413 E CA 1.105 57.193 56.400 -0.520 0.000 0.824 413 E CB -0.418 28.816 29.700 -0.777 0.000 0.756 413 E HN 0.577 nan 8.360 nan 0.000 0.477 414 F N -1.260 118.637 119.950 -0.089 0.000 2.403 414 F HA 0.657 5.184 4.527 0.000 0.000 0.326 414 F C 1.329 176.980 175.800 -0.249 0.000 1.099 414 F CA -0.551 57.385 58.000 -0.107 0.000 1.036 414 F CB 2.000 40.983 39.000 -0.029 0.000 1.336 414 F HN 0.008 nan 8.300 nan 0.000 0.497 415 G N 0.615 109.394 108.800 -0.036 0.000 4.494 415 G HA2 0.319 4.279 3.960 0.000 0.000 0.238 415 G HA3 0.319 4.279 3.960 0.000 0.000 0.238 415 G C -0.759 174.082 174.900 -0.098 0.000 3.102 415 G CA -0.220 44.629 45.100 -0.418 0.000 0.616 415 G HN 0.510 nan 8.290 nan 0.000 0.237 416 L N 1.208 122.496 121.223 0.108 0.000 2.334 416 L HA 0.906 5.247 4.340 0.000 0.000 0.195 416 L C 1.439 178.314 176.870 0.009 0.000 1.281 416 L CA 1.262 56.107 54.840 0.008 0.000 1.004 416 L CB -0.375 41.668 42.059 -0.027 0.000 1.119 416 L HN 0.411 nan 8.230 nan 0.000 0.575 417 A N -0.751 122.033 122.820 -0.061 0.000 2.282 417 A HA 0.806 5.126 4.320 0.000 0.000 0.319 417 A C -0.821 176.480 177.584 -0.471 0.000 1.121 417 A CA 0.118 51.984 52.037 -0.285 0.000 0.836 417 A CB 0.527 19.339 19.000 -0.313 0.000 1.146 417 A HN 0.714 nan 8.150 nan 0.000 0.494 418 A N 0.301 122.644 122.820 -0.795 0.000 2.574 418 A HA 0.714 5.034 4.320 0.000 0.000 0.297 418 A C -1.628 175.385 177.584 -0.951 0.000 1.062 418 A CA -0.436 51.076 52.037 -0.876 0.000 0.686 418 A CB 0.854 19.237 19.000 -1.028 0.000 1.285 418 A HN 0.839 nan 8.150 nan 0.000 0.403 419 Y N 0.331 120.391 120.300 -0.400 0.000 2.499 419 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 419 Y C -0.392 175.209 175.900 -0.498 0.000 0.987 419 Y CA -0.979 56.833 58.100 -0.481 0.000 1.044 419 Y CB 2.394 40.468 38.460 -0.643 0.000 1.245 419 Y HN 0.678 nan 8.280 nan 0.000 0.461 420 L N 2.941 123.997 121.223 -0.278 0.000 2.504 420 L HA 0.521 4.862 4.340 0.000 0.000 0.265 420 L C -2.371 174.426 176.870 -0.121 0.000 0.975 420 L CA -0.663 54.099 54.840 -0.129 0.000 0.864 420 L CB 0.619 42.626 42.059 -0.085 0.000 1.212 420 L HN 0.569 nan 8.230 nan 0.000 0.416 421 Y N 3.666 123.989 120.300 0.037 0.000 2.434 421 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 421 Y C 0.611 176.665 175.900 0.256 0.000 0.965 421 Y CA 0.322 58.495 58.100 0.121 0.000 1.205 421 Y CB 1.598 40.143 38.460 0.143 0.000 1.121 421 Y HN 0.766 nan 8.280 nan 0.000 0.507 422 S N 2.196 118.047 115.700 0.252 0.000 2.671 422 S HA 0.625 5.095 4.470 0.000 0.000 0.277 422 S C -0.013 174.641 174.600 0.090 0.000 1.165 422 S CA -0.667 57.635 58.200 0.171 0.000 0.822 422 S CB 1.812 64.980 63.200 -0.053 0.000 1.150 422 S HN 0.632 nan 8.310 nan 0.000 0.479 423 R N 0.697 121.229 120.500 0.053 0.000 2.435 423 R HA 0.354 4.694 4.340 0.000 0.000 0.221 423 R C -0.750 175.560 176.300 0.017 0.000 0.885 423 R CA 0.101 56.231 56.100 0.050 0.000 1.018 423 R CB 0.117 30.459 30.300 0.070 0.000 1.259 423 R HN 0.650 nan 8.270 nan 0.000 0.597 424 D N 0.714 121.104 120.400 -0.016 0.000 2.358 424 D HA -0.039 4.601 4.640 0.000 0.000 0.258 424 D C 1.496 177.788 176.300 -0.014 0.000 1.223 424 D CA 0.048 54.031 54.000 -0.027 0.000 0.886 424 D CB 0.513 41.279 40.800 -0.057 0.000 1.120 424 D HN -0.015 nan 8.370 nan 0.000 0.482 425 I N 4.146 124.713 120.570 -0.005 0.000 2.145 425 I HA -0.230 3.940 4.170 0.000 0.000 0.244 425 I C 1.797 177.926 176.117 0.019 0.000 1.075 425 I CA 1.817 63.120 61.300 0.004 0.000 1.332 425 I CB -0.844 37.124 38.000 -0.053 0.000 1.033 425 I HN 0.648 nan 8.210 nan 0.000 0.410 426 G N 0.055 108.845 108.800 -0.017 0.000 2.408 426 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 426 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 426 G C 1.837 176.755 174.900 0.030 0.000 1.150 426 G CA 0.786 45.885 45.100 -0.002 0.000 0.776 426 G HN 0.380 nan 8.290 nan 0.000 0.542 427 R N -0.023 120.458 120.500 -0.033 0.000 2.064 427 R HA -0.021 4.319 4.340 0.000 0.000 0.228 427 R C 2.591 178.832 176.300 -0.099 0.000 1.144 427 R CA 1.610 57.637 56.100 -0.122 0.000 0.932 427 R CB -0.809 29.329 30.300 -0.272 0.000 0.833 427 R HN 0.101 nan 8.270 nan 0.000 0.429 428 V N 0.211 120.081 119.914 -0.073 0.000 2.277 428 V HA -0.331 3.789 4.120 0.000 0.000 0.255 428 V C 2.014 178.112 176.094 0.008 0.000 1.074 428 V CA 2.390 64.675 62.300 -0.025 0.000 1.058 428 V CB -0.631 31.223 31.823 0.052 0.000 0.656 428 V HN 0.519 nan 8.190 nan 0.000 0.449 429 W N -0.315 120.932 121.300 -0.088 0.000 2.409 429 W HA 0.002 4.662 4.660 0.000 0.000 0.299 429 W C 2.766 179.249 176.519 -0.061 0.000 1.203 429 W CA 1.274 58.579 57.345 -0.066 0.000 1.298 429 W CB -0.376 29.051 29.460 -0.054 0.000 1.127 429 W HN 0.029 nan 8.180 nan 0.000 0.528 430 R N -0.285 120.302 120.500 0.144 0.000 2.083 430 R HA -0.179 4.161 4.340 0.000 0.000 0.237 430 R C 1.879 178.179 176.300 -0.000 0.000 1.137 430 R CA 2.051 58.187 56.100 0.059 0.000 0.951 430 R CB -1.020 29.297 30.300 0.029 0.000 0.851 430 R HN 0.088 nan 8.270 nan 0.000 0.434 431 V N 0.607 120.504 119.914 -0.029 0.000 2.307 431 V HA -0.211 3.909 4.120 0.000 0.000 0.245 431 V C 2.435 178.477 176.094 -0.085 0.000 1.045 431 V CA 1.869 64.148 62.300 -0.036 0.000 1.024 431 V CB -0.706 31.123 31.823 0.009 0.000 0.651 431 V HN 0.426 nan 8.190 nan 0.000 0.449 432 A N -0.519 122.212 122.820 -0.150 0.000 1.940 432 A HA -0.283 4.037 4.320 0.000 0.000 0.219 432 A C 2.174 179.631 177.584 -0.212 0.000 1.176 432 A CA 2.113 54.011 52.037 -0.232 0.000 0.631 432 A CB -0.498 18.266 19.000 -0.393 0.000 0.814 432 A HN 0.634 nan 8.150 nan 0.000 0.446 433 E N -0.684 119.406 120.200 -0.184 0.000 2.106 433 E HA -0.040 4.310 4.350 0.000 0.000 0.192 433 E C 2.225 178.776 176.600 -0.081 0.000 0.984 433 E CA 0.801 57.124 56.400 -0.129 0.000 0.806 433 E CB -0.194 29.465 29.700 -0.068 0.000 0.750 433 E HN 0.635 nan 8.360 nan 0.000 0.458 434 A N 0.921 123.704 122.820 -0.063 0.000 1.970 434 A HA 0.007 4.327 4.320 0.000 0.000 0.216 434 A C 1.120 178.679 177.584 -0.043 0.000 1.170 434 A CA 0.186 52.194 52.037 -0.047 0.000 0.645 434 A CB -0.264 18.715 19.000 -0.036 0.000 0.816 434 A HN 0.087 nan 8.150 nan 0.000 0.447 435 L N 1.582 122.786 121.223 -0.031 0.000 2.477 435 L HA 0.039 4.379 4.340 0.000 0.000 0.272 435 L C -0.094 176.813 176.870 0.061 0.000 1.157 435 L CA -0.064 54.814 54.840 0.063 0.000 0.889 435 L CB 0.293 42.391 42.059 0.065 0.000 1.158 435 L HN 0.370 nan 8.230 nan 0.000 0.473 436 E N 4.668 124.849 120.200 -0.031 0.000 1.972 436 E HA 0.181 4.531 4.350 0.000 0.000 0.292 436 E C -1.372 174.904 176.600 -0.540 0.000 1.193 436 E CA 0.037 56.293 56.400 -0.240 0.000 1.228 436 E CB 0.033 29.564 29.700 -0.281 0.000 1.167 436 E HN 0.345 nan 8.360 nan 0.000 0.479 437 Y N -1.291 118.920 120.300 -0.148 0.000 2.504 437 Y HA 0.309 4.859 4.550 0.000 0.000 0.344 437 Y C 1.275 177.062 175.900 -0.190 0.000 1.023 437 Y CA -1.017 56.982 58.100 -0.168 0.000 1.020 437 Y CB 1.848 40.188 38.460 -0.199 0.000 1.282 437 Y HN 0.270 nan 8.280 nan 0.000 0.454 438 G N 1.544 110.301 108.800 -0.071 0.000 2.448 438 G HA2 0.052 4.012 3.960 0.000 0.000 0.218 438 G HA3 0.052 4.012 3.960 0.000 0.000 0.218 438 G C 0.113 174.905 174.900 -0.179 0.000 1.135 438 G CA 0.521 45.532 45.100 -0.148 0.000 0.784 438 G HN 0.442 nan 8.290 nan 0.000 0.543 439 M N -0.030 119.457 119.600 -0.189 0.000 2.378 439 M HA 0.492 4.972 4.480 0.000 0.000 0.289 439 M C -1.846 174.279 176.300 -0.293 0.000 1.136 439 M CA -0.513 54.642 55.300 -0.242 0.000 0.917 439 M CB 3.568 35.987 32.600 -0.303 0.000 1.669 439 M HN -0.240 nan 8.290 nan 0.000 0.461 440 V N 1.423 121.162 119.914 -0.291 0.000 2.567 440 V HA 0.579 4.699 4.120 0.000 0.000 0.298 440 V C 0.124 176.041 176.094 -0.295 0.000 1.047 440 V CA -0.891 61.196 62.300 -0.355 0.000 0.880 440 V CB 1.856 33.501 31.823 -0.298 0.000 1.009 440 V HN 1.015 nan 8.190 nan 0.000 0.429 441 G N 4.598 113.203 108.800 -0.325 0.000 2.364 441 G HA2 0.610 4.570 3.960 0.000 0.000 0.267 441 G HA3 0.610 4.570 3.960 0.000 0.000 0.267 441 G C -0.573 174.201 174.900 -0.210 0.000 1.233 441 G CA -0.229 44.789 45.100 -0.137 0.000 0.885 441 G HN 0.639 nan 8.290 nan 0.000 0.490 442 I N 2.557 123.002 120.570 -0.210 0.000 2.355 442 I HA 0.144 4.314 4.170 0.000 0.000 0.288 442 I C 0.046 175.963 176.117 -0.333 0.000 0.999 442 I CA -0.743 60.408 61.300 -0.248 0.000 1.163 442 I CB 1.402 39.305 38.000 -0.161 0.000 1.316 442 I HN 0.507 nan 8.210 nan 0.000 0.454 443 N N 2.301 120.619 118.700 -0.636 0.000 2.693 443 N HA -0.201 4.539 4.740 0.000 0.000 0.249 443 N C -0.101 175.017 175.510 -0.653 0.000 1.119 443 N CA 1.373 53.862 53.050 -0.934 0.000 0.717 443 N CB -0.919 37.415 38.487 -0.254 0.000 1.071 443 N HN 0.753 nan 8.380 nan 0.000 0.555 444 T N -2.976 111.264 114.554 -0.523 0.000 2.843 444 T HA 0.642 4.992 4.350 0.000 0.000 0.302 444 T C 0.561 175.303 174.700 0.071 0.000 1.232 444 T CA 0.116 62.187 62.100 -0.048 0.000 1.009 444 T CB 1.722 70.597 68.868 0.011 0.000 1.254 444 T HN 0.071 nan 8.240 nan 0.000 0.504 445 G N 1.390 110.290 108.800 0.167 0.000 3.829 445 G HA2 0.447 4.407 3.960 0.000 0.000 0.279 445 G HA3 0.447 4.407 3.960 0.000 0.000 0.279 445 G C -0.489 174.432 174.900 0.035 0.000 1.008 445 G CA -0.132 44.966 45.100 -0.003 0.000 0.840 445 G HN 0.571 nan 8.290 nan 0.000 0.474 446 L N 1.617 122.920 121.223 0.134 0.000 2.376 446 L HA 0.533 4.873 4.340 0.000 0.000 0.275 446 L C 0.540 177.488 176.870 0.131 0.000 0.987 446 L CA -0.785 54.131 54.840 0.126 0.000 0.828 446 L CB 1.967 44.066 42.059 0.067 0.000 1.249 446 L HN 0.265 nan 8.230 nan 0.000 0.409 447 I N -2.065 118.597 120.570 0.153 0.000 4.310 447 I HA 0.336 4.506 4.170 0.000 0.000 0.328 447 I C 0.079 176.264 176.117 0.114 0.000 1.406 447 I CA -0.043 61.321 61.300 0.107 0.000 1.174 447 I CB 1.134 39.181 38.000 0.078 0.000 1.279 447 I HN 0.310 nan 8.210 nan 0.000 0.471 448 S N 2.822 118.595 115.700 0.121 0.000 2.525 448 S HA 0.636 5.106 4.470 0.000 0.000 0.278 448 S C -0.519 174.177 174.600 0.160 0.000 1.234 448 S CA -0.388 57.920 58.200 0.180 0.000 1.058 448 S CB 1.001 64.278 63.200 0.130 0.000 0.983 448 S HN 0.786 nan 8.310 nan 0.000 0.495 449 N N 0.131 118.944 118.700 0.189 0.000 3.322 449 N HA 0.122 4.862 4.740 0.000 0.000 0.233 449 N C -0.238 175.081 175.510 -0.318 0.000 1.399 449 N CA -0.830 52.219 53.050 -0.002 0.000 0.894 449 N CB 0.506 38.940 38.487 -0.089 0.000 1.440 449 N HN 0.346 nan 8.380 nan 0.000 0.503 450 E N 0.086 119.824 120.200 -0.769 0.000 2.511 450 E HA -0.005 4.346 4.350 0.000 0.000 0.196 450 E C 0.023 175.830 176.600 -1.322 0.000 1.066 450 E CA 0.418 56.047 56.400 -1.285 0.000 0.871 450 E CB 0.095 28.850 29.700 -1.575 0.000 0.863 450 E HN 0.397 nan 8.360 nan 0.000 0.520 451 V N -0.076 119.279 119.914 -0.931 0.000 3.556 451 V HA 0.427 4.547 4.120 0.000 0.000 0.287 451 V C 0.567 176.445 176.094 -0.359 0.000 1.422 451 V CA 0.426 62.160 62.300 -0.944 0.000 1.038 451 V CB 0.386 31.758 31.823 -0.752 0.000 0.850 451 V HN 0.354 nan 8.190 nan 0.000 0.437 452 A N 2.356 125.050 122.820 -0.210 0.000 2.306 452 A HA 0.805 5.125 4.320 0.000 0.000 0.314 452 A C -2.709 174.913 177.584 0.063 0.000 1.164 452 A CA -1.715 50.301 52.037 -0.034 0.000 0.822 452 A CB 0.623 19.622 19.000 -0.002 0.000 1.130 452 A HN 0.253 nan 8.150 nan 0.000 0.496 453 P HA 0.237 nan 4.420 nan 0.000 0.276 453 P C -1.193 176.178 177.300 0.117 0.000 1.243 453 P CA 0.250 63.427 63.100 0.127 0.000 0.768 453 P CB 0.360 32.068 31.700 0.013 0.000 0.856 454 F N 3.912 123.883 119.950 0.035 0.000 2.402 454 F HA 0.676 5.203 4.527 0.000 0.000 0.355 454 F C 0.230 176.032 175.800 0.004 0.000 1.123 454 F CA 0.430 58.442 58.000 0.021 0.000 1.021 454 F CB 1.327 40.361 39.000 0.057 0.000 1.160 454 F HN 0.626 nan 8.300 nan 0.000 0.451 455 G N 2.662 111.235 108.800 -0.379 0.000 2.321 455 G HA2 0.450 4.410 3.960 0.000 0.000 0.298 455 G HA3 0.450 4.410 3.960 0.000 0.000 0.298 455 G C -1.440 173.298 174.900 -0.270 0.000 1.385 455 G CA -0.223 44.739 45.100 -0.229 0.000 0.856 455 G HN 0.980 nan 8.290 nan 0.000 0.584 456 G N -1.801 106.900 108.800 -0.164 0.000 3.016 456 G HA2 0.969 4.929 3.960 0.000 0.000 0.270 456 G HA3 0.969 4.929 3.960 0.000 0.000 0.270 456 G C 0.005 174.838 174.900 -0.112 0.000 1.352 456 G CA 0.253 45.269 45.100 -0.139 0.000 1.060 456 G HN 1.907 nan 8.290 nan 0.000 0.538 457 V N -3.202 116.638 119.914 -0.123 0.000 3.229 457 V HA 0.817 4.937 4.120 0.000 0.000 0.310 457 V C 0.827 176.853 176.094 -0.114 0.000 1.206 457 V CA -0.293 61.933 62.300 -0.124 0.000 1.051 457 V CB 0.908 32.637 31.823 -0.156 0.000 1.183 457 V HN 1.041 nan 8.190 nan 0.000 0.466 458 K N -0.878 119.451 120.400 -0.117 0.000 1.931 458 K HA -0.317 4.003 4.320 0.000 0.000 0.126 458 K C 1.111 177.667 176.600 -0.074 0.000 1.372 458 K CA 2.302 58.520 56.287 -0.115 0.000 0.483 458 K CB -1.149 31.252 32.500 -0.165 0.000 0.562 458 K HN 0.880 nan 8.250 nan 0.000 0.923 459 Q N 0.337 120.090 119.800 -0.079 0.000 2.282 459 Q HA 0.129 4.469 4.340 0.000 0.000 0.205 459 Q C 0.652 176.744 176.000 0.153 0.000 0.915 459 Q CA 0.193 55.985 55.803 -0.019 0.000 0.949 459 Q CB 0.381 29.028 28.738 -0.152 0.000 1.035 459 Q HN 0.322 nan 8.270 nan 0.000 0.484 460 S N -0.372 115.404 115.700 0.127 0.000 2.548 460 S HA 0.244 4.714 4.470 0.000 0.000 0.215 460 S C 0.660 175.305 174.600 0.075 0.000 0.976 460 S CA 0.452 58.735 58.200 0.138 0.000 0.908 460 S CB 0.694 63.939 63.200 0.076 0.000 0.781 460 S HN 0.633 nan 8.310 nan 0.000 0.519 461 G N 0.636 109.464 108.800 0.047 0.000 2.260 461 G HA2 0.162 4.122 3.960 0.000 0.000 0.250 461 G HA3 0.162 4.122 3.960 0.000 0.000 0.250 461 G C -2.218 172.688 174.900 0.010 0.000 1.340 461 G CA -1.059 44.067 45.100 0.044 0.000 1.056 461 G HN 0.225 nan 8.290 nan 0.000 0.471 462 L N 0.232 121.464 121.223 0.016 0.000 2.455 462 L HA 0.740 5.080 4.340 0.000 0.000 0.264 462 L C 0.782 177.653 176.870 0.001 0.000 0.968 462 L CA -0.049 54.789 54.840 -0.003 0.000 0.827 462 L CB 1.565 43.622 42.059 -0.003 0.000 1.317 462 L HN 2.526 nan 8.230 nan 0.000 0.407 463 G N 1.748 110.539 108.800 -0.014 0.000 2.725 463 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 463 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 463 G C -1.202 173.705 174.900 0.013 0.000 1.357 463 G CA -0.828 44.271 45.100 -0.001 0.000 0.866 463 G HN 0.550 nan 8.290 nan 0.000 0.548 464 R N 0.170 120.707 120.500 0.061 0.000 2.740 464 R HA 0.625 4.965 4.340 0.000 0.000 0.273 464 R C -0.635 175.793 176.300 0.213 0.000 0.998 464 R CA -0.732 55.434 56.100 0.110 0.000 0.900 464 R CB 1.774 32.103 30.300 0.048 0.000 1.223 464 R HN 0.748 nan 8.270 nan 0.000 0.466 465 E N -0.027 120.341 120.200 0.281 0.000 2.238 465 E HA 0.628 4.978 4.350 0.000 0.000 0.267 465 E C -0.247 176.597 176.600 0.407 0.000 0.887 465 E CA -0.518 56.077 56.400 0.326 0.000 0.769 465 E CB 2.247 32.067 29.700 0.201 0.000 1.187 465 E HN 0.782 nan 8.360 nan 0.000 0.416 466 G N 1.880 111.038 108.800 0.596 0.000 2.757 466 G HA2 -0.078 3.882 3.960 0.000 0.000 0.638 466 G HA3 -0.078 3.882 3.960 0.000 0.000 0.638 466 G C 0.086 175.173 174.900 0.312 0.000 1.344 466 G CA -0.152 45.187 45.100 0.398 0.000 0.855 466 G HN 1.501 nan 8.290 nan 0.000 0.537 467 S N -2.285 113.430 115.700 0.026 0.000 3.109 467 S HA -0.292 4.178 4.470 0.000 0.000 0.632 467 S C 1.140 176.075 174.600 0.559 0.000 2.927 467 S CA 2.496 60.839 58.200 0.238 0.000 3.233 467 S CB -1.186 62.063 63.200 0.081 0.000 0.325 467 S HN 2.827 nan 8.310 nan 0.000 1.720 468 H N -0.660 118.597 119.070 0.312 0.000 2.535 468 H HA 0.340 4.896 4.556 0.000 0.000 0.273 468 H C 1.623 177.021 175.328 0.117 0.000 0.983 468 H CA 1.069 57.203 56.048 0.143 0.000 1.238 468 H CB -0.630 29.096 29.762 -0.060 0.000 1.412 468 H HN 0.532 nan 8.280 nan 0.000 0.562 469 Y N 1.504 121.770 120.300 -0.056 0.000 2.242 469 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 469 Y C 2.807 178.828 175.900 0.202 0.000 1.137 469 Y CA 1.208 59.340 58.100 0.053 0.000 1.181 469 Y CB -0.578 37.855 38.460 -0.045 0.000 0.989 469 Y HN 0.471 nan 8.280 nan 0.000 0.527 470 G N -0.547 108.532 108.800 0.465 0.000 2.586 470 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 470 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 470 G C 1.470 176.622 174.900 0.420 0.000 1.128 470 G CA 0.857 46.243 45.100 0.476 0.000 0.774 470 G HN 0.526 nan 8.290 nan 0.000 0.543 471 I N -1.182 119.634 120.570 0.411 0.000 4.187 471 I HA 0.139 4.309 4.170 0.000 0.000 0.326 471 I C 1.310 177.623 176.117 0.327 0.000 1.302 471 I CA 0.113 61.625 61.300 0.354 0.000 1.196 471 I CB 0.329 38.497 38.000 0.279 0.000 1.095 471 I HN -0.122 nan 8.210 nan 0.000 0.411 472 D N 1.641 122.201 120.400 0.266 0.000 2.133 472 D HA -0.224 4.416 4.640 0.000 0.000 0.195 472 D C 1.181 177.551 176.300 0.117 0.000 0.997 472 D CA 1.465 55.579 54.000 0.189 0.000 0.840 472 D CB -0.241 40.678 40.800 0.199 0.000 0.947 472 D HN 0.418 nan 8.370 nan 0.000 0.452 473 D N -0.918 119.514 120.400 0.053 0.000 2.378 473 D HA -0.085 4.555 4.640 0.000 0.000 0.227 473 D C 0.995 177.082 176.300 -0.356 0.000 1.012 473 D CA 0.370 54.266 54.000 -0.173 0.000 0.905 473 D CB -0.031 40.588 40.800 -0.301 0.000 0.895 473 D HN 0.411 nan 8.370 nan 0.000 0.532 474 Y N -0.153 120.168 120.300 0.034 0.000 2.430 474 Y HA 0.087 4.638 4.550 0.000 0.000 0.248 474 Y C 0.932 176.859 175.900 0.045 0.000 1.108 474 Y CA -0.335 57.777 58.100 0.019 0.000 1.264 474 Y CB 0.753 39.212 38.460 -0.001 0.000 1.172 474 Y HN -0.221 nan 8.280 nan 0.000 0.520 475 V N -1.969 118.045 119.914 0.167 0.000 2.769 475 V HA 0.701 4.822 4.120 0.000 0.000 0.312 475 V C -0.494 175.660 176.094 0.100 0.000 1.058 475 V CA -1.300 61.084 62.300 0.141 0.000 0.952 475 V CB 2.057 33.961 31.823 0.136 0.000 1.019 475 V HN -0.270 nan 8.190 nan 0.000 0.445 476 V N 4.051 124.027 119.914 0.104 0.000 2.581 476 V HA 0.552 4.672 4.120 0.000 0.000 0.303 476 V C -0.128 176.016 176.094 0.083 0.000 1.041 476 V CA -0.682 61.670 62.300 0.086 0.000 0.907 476 V CB 1.722 33.601 31.823 0.093 0.000 0.994 476 V HN 0.974 nan 8.190 nan 0.000 0.442 477 I N 5.383 125.997 120.570 0.074 0.000 2.365 477 I HA 0.520 4.690 4.170 0.000 0.000 0.291 477 I C -0.340 175.827 176.117 0.084 0.000 1.004 477 I CA -0.110 61.235 61.300 0.075 0.000 1.311 477 I CB 0.628 38.670 38.000 0.069 0.000 1.401 477 I HN 0.654 nan 8.210 nan 0.000 0.491 478 K N 6.899 127.352 120.400 0.088 0.000 2.502 478 K HA 0.232 4.553 4.320 0.000 0.000 0.254 478 K C -1.753 174.930 176.600 0.138 0.000 0.947 478 K CA -0.754 55.589 56.287 0.093 0.000 0.834 478 K CB 1.141 33.676 32.500 0.058 0.000 1.112 478 K HN 0.663 nan 8.250 nan 0.000 0.427 479 Y N 6.105 126.414 120.300 0.015 0.000 2.383 479 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 479 Y C -1.420 174.485 175.900 0.007 0.000 0.986 479 Y CA -0.831 57.276 58.100 0.011 0.000 1.175 479 Y CB 0.470 38.936 38.460 0.011 0.000 1.152 479 Y HN 0.451 nan 8.280 nan 0.000 0.511 480 L N 7.526 128.717 121.223 -0.053 0.000 2.272 480 L HA 0.368 4.708 4.340 0.000 0.000 0.289 480 L C -0.514 176.188 176.870 -0.281 0.000 1.032 480 L CA -0.674 54.037 54.840 -0.215 0.000 0.810 480 L CB 1.216 43.236 42.059 -0.065 0.000 1.205 480 L HN 0.729 nan 8.230 nan 0.000 0.422 481 C N 5.175 124.199 119.300 -0.461 0.000 2.251 481 C HA 0.611 5.071 4.460 0.000 0.000 0.323 481 C C 0.144 175.070 174.990 -0.106 0.000 1.241 481 C CA -0.435 58.440 59.018 -0.238 0.000 1.601 481 C CB 0.125 27.677 27.740 -0.313 0.000 2.251 481 C HN 0.567 nan 8.230 nan 0.000 0.488 482 V N 6.669 126.564 119.914 -0.031 0.000 2.370 482 V HA 0.602 4.722 4.120 0.000 0.000 0.283 482 V C 0.758 176.848 176.094 -0.007 0.000 1.023 482 V CA -0.388 61.898 62.300 -0.023 0.000 0.857 482 V CB 1.195 33.011 31.823 -0.013 0.000 0.985 482 V HN 1.037 nan 8.190 nan 0.000 0.443 483 A N 4.578 127.391 122.820 -0.012 0.000 2.388 483 A HA 0.746 5.066 4.320 0.000 0.000 0.257 483 A C -0.247 177.335 177.584 -0.003 0.000 1.095 483 A CA -0.101 51.934 52.037 -0.005 0.000 0.791 483 A CB 1.120 20.116 19.000 -0.008 0.000 1.029 483 A HN 0.892 nan 8.150 nan 0.000 0.489 484 V N 0.000 119.915 119.914 0.001 0.000 2.409 484 V HA 0.000 4.120 4.120 0.000 0.000 0.244 484 V CA 0.000 62.300 62.300 0.001 0.000 1.235 484 V CB 0.000 31.824 31.823 0.002 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556