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 2iwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGSSSLSIR TTDDKSLFAR TMDFTMEPDS KVIIVPRNYG IRLLEKENVV DATA SEQUENCE INNSYAFVGM GSTDITSPVL YDGVNEKGLM GAMLYYATFA TYADEPKKGT DATA SEQUENCE RGINPVYVIS QVLGNCVTVD DVIEKLTSYT LLNEANIILG FAPPLHYTFT DATA SEQUENCE DASGESIVIE PDKTGITIHR KTIGVMTNSP GYEWHQTNLR AYIGVTPNPP DATA SEQUENCE QDIMMGDLDL TPFGQGAGGL GLPGDFTPSA RFLRVAYWKK YTEKAKNETE DATA SEQUENCE GVTNLFHILS SVNIPKGVVL TNEGKTDYTI YTSAMCAQSK NYYFKLYDNS DATA SEQUENCE RISAVSLMAE NLNSQDLITF EWDRKQDIKQ LNQV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.041 176.300 -0.432 0.000 1.140 1 M CA 0.000 55.000 55.300 -0.501 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 L N -0.061 120.869 121.223 -0.487 0.000 5.620 2 L HA 0.311 4.651 4.340 0.000 0.000 0.568 2 L C -0.284 176.400 176.870 -0.311 0.000 0.669 2 L CA 0.646 55.115 54.840 -0.617 0.000 2.361 2 L CB 0.854 42.805 42.059 -0.181 0.000 1.820 2 L HN 1.008 nan 8.230 nan 0.000 0.571 3 G N 0.350 109.068 108.800 -0.137 0.000 2.386 3 G HA2 0.438 4.398 3.960 0.000 0.000 0.302 3 G HA3 0.438 4.398 3.960 0.000 0.000 0.302 3 G C -1.188 173.710 174.900 -0.004 0.000 1.629 3 G CA 0.331 45.435 45.100 0.007 0.000 0.917 3 G HN 0.324 nan 8.290 nan 0.000 0.676 4 S N -0.994 114.734 115.700 0.048 0.000 2.633 4 S HA 0.855 5.325 4.470 0.000 0.000 0.271 4 S C -0.785 173.842 174.600 0.044 0.000 1.112 4 S CA -0.428 57.775 58.200 0.005 0.000 0.828 4 S CB 1.448 64.633 63.200 -0.024 0.000 1.086 4 S HN 1.686 nan 8.310 nan 0.000 0.461 5 S N 0.962 116.663 115.700 0.002 0.000 2.548 5 S HA 0.968 5.438 4.470 0.000 0.000 0.286 5 S C -0.805 173.761 174.600 -0.057 0.000 1.098 5 S CA -0.579 57.621 58.200 0.000 0.000 0.930 5 S CB 1.711 64.918 63.200 0.012 0.000 1.070 5 S HN 1.570 nan 8.310 nan 0.000 0.480 6 S N 1.232 116.888 115.700 -0.073 0.000 2.579 6 S HA 0.894 5.364 4.470 0.000 0.000 0.272 6 S C -1.134 173.391 174.600 -0.125 0.000 1.141 6 S CA -0.983 57.126 58.200 -0.152 0.000 0.843 6 S CB 1.165 64.356 63.200 -0.015 0.000 1.122 6 S HN 1.180 nan 8.310 nan 0.000 0.468 7 L N -0.969 120.141 121.223 -0.188 0.000 2.671 7 L HA 0.951 5.291 4.340 0.000 0.000 0.259 7 L C -0.803 176.085 176.870 0.030 0.000 1.021 7 L CA -0.919 53.890 54.840 -0.053 0.000 0.871 7 L CB 1.594 43.605 42.059 -0.081 0.000 1.472 7 L HN 0.932 nan 8.230 nan 0.000 0.410 8 S N 0.835 116.616 115.700 0.136 0.000 2.638 8 S HA 0.935 5.405 4.470 0.000 0.000 0.302 8 S C -0.392 174.246 174.600 0.062 0.000 1.096 8 S CA -0.511 57.790 58.200 0.169 0.000 0.953 8 S CB 2.025 65.369 63.200 0.239 0.000 1.107 8 S HN 1.083 nan 8.310 nan 0.000 0.503 9 I N -2.253 118.347 120.570 0.051 0.000 3.279 9 I HA 0.856 5.026 4.170 0.000 0.000 0.315 9 I C -1.303 174.826 176.117 0.020 0.000 1.225 9 I CA -1.375 59.936 61.300 0.018 0.000 0.947 9 I CB 2.139 40.136 38.000 -0.006 0.000 1.293 9 I HN 0.696 nan 8.210 nan 0.000 0.468 10 R N 1.446 121.950 120.500 0.006 0.000 2.621 10 R HA 0.637 4.977 4.340 0.000 0.000 0.292 10 R C -0.490 175.807 176.300 -0.004 0.000 0.969 10 R CA -0.006 56.097 56.100 0.005 0.000 0.887 10 R CB 1.830 32.134 30.300 0.005 0.000 1.180 10 R HN 0.965 nan 8.270 nan 0.000 0.450 11 T N -0.734 113.817 114.554 -0.005 0.000 2.852 11 T HA 0.221 4.571 4.350 0.000 0.000 0.281 11 T C 0.797 175.493 174.700 -0.008 0.000 0.993 11 T CA -0.264 61.829 62.100 -0.011 0.000 0.933 11 T CB 0.922 69.780 68.868 -0.015 0.000 1.187 11 T HN 0.469 nan 8.240 nan 0.000 0.559 12 T N 1.055 115.603 114.554 -0.009 0.000 2.978 12 T HA 0.007 4.357 4.350 0.000 0.000 0.262 12 T C 0.982 175.679 174.700 -0.004 0.000 1.063 12 T CA 1.042 63.138 62.100 -0.007 0.000 1.140 12 T CB -0.407 68.456 68.868 -0.008 0.000 0.886 12 T HN 0.868 nan 8.240 nan 0.000 0.470 13 D N 1.561 121.958 120.400 -0.005 0.000 2.561 13 D HA 0.045 4.685 4.640 0.000 0.000 0.232 13 D C -0.436 175.865 176.300 0.001 0.000 1.198 13 D CA -0.247 53.752 54.000 -0.002 0.000 0.826 13 D CB -0.691 40.108 40.800 -0.003 0.000 0.992 13 D HN 0.184 nan 8.370 nan 0.000 0.490 14 D N 0.049 120.450 120.400 0.001 0.000 2.699 14 D HA -0.181 4.459 4.640 0.000 0.000 0.239 14 D C -0.398 175.907 176.300 0.008 0.000 1.136 14 D CA 0.748 54.750 54.000 0.004 0.000 0.668 14 D CB -1.246 39.556 40.800 0.004 0.000 1.060 14 D HN 0.503 nan 8.370 nan 0.000 0.429 15 K N 0.028 120.433 120.400 0.009 0.000 2.259 15 K HA 0.558 4.878 4.320 0.000 0.000 0.249 15 K C -0.336 176.278 176.600 0.022 0.000 0.942 15 K CA -0.562 55.735 56.287 0.017 0.000 0.816 15 K CB 1.875 34.385 32.500 0.016 0.000 1.155 15 K HN -0.141 nan 8.250 nan 0.000 0.428 16 S N 2.119 117.841 115.700 0.036 0.000 2.454 16 S HA 0.537 5.007 4.470 0.000 0.000 0.306 16 S C -1.019 173.626 174.600 0.075 0.000 1.100 16 S CA -0.757 57.472 58.200 0.049 0.000 1.087 16 S CB 0.627 63.858 63.200 0.051 0.000 1.019 16 S HN 0.282 nan 8.310 nan 0.000 0.480 17 L N 3.066 124.336 121.223 0.079 0.000 2.370 17 L HA 0.695 5.035 4.340 0.000 0.000 0.266 17 L C -0.865 176.110 176.870 0.176 0.000 1.002 17 L CA -0.491 54.409 54.840 0.101 0.000 0.818 17 L CB 1.384 43.450 42.059 0.012 0.000 1.325 17 L HN 0.665 nan 8.230 nan 0.000 0.418 18 F N 1.896 121.868 119.950 0.037 0.000 2.551 18 F HA 0.894 5.421 4.527 -0.000 0.000 0.316 18 F C -0.713 175.125 175.800 0.064 0.000 1.089 18 F CA -0.575 57.452 58.000 0.043 0.000 0.915 18 F CB 1.655 40.691 39.000 0.060 0.000 1.186 18 F HN 0.560 nan 8.300 nan 0.000 0.456 19 A N 4.910 127.230 122.820 -0.833 0.000 2.515 19 A HA 0.960 5.280 4.320 0.000 0.000 0.296 19 A C -1.454 175.668 177.584 -0.770 0.000 1.094 19 A CA -0.931 50.771 52.037 -0.559 0.000 0.718 19 A CB 1.875 20.797 19.000 -0.130 0.000 1.307 19 A HN 0.983 nan 8.150 nan 0.000 0.408 20 R N -0.764 119.526 120.500 -0.351 0.000 2.643 20 R HA 0.705 5.045 4.340 0.000 0.000 0.269 20 R C -0.732 175.470 176.300 -0.163 0.000 1.037 20 R CA 0.018 55.977 56.100 -0.235 0.000 0.894 20 R CB 0.604 30.827 30.300 -0.127 0.000 1.238 20 R HN 0.746 nan 8.270 nan 0.000 0.459 21 T N -0.296 114.150 114.554 -0.180 0.000 2.934 21 T HA 0.603 4.953 4.350 0.000 0.000 0.283 21 T C -0.084 174.413 174.700 -0.338 0.000 1.005 21 T CA -0.874 61.066 62.100 -0.267 0.000 1.041 21 T CB 1.162 69.928 68.868 -0.170 0.000 1.042 21 T HN 0.657 nan 8.240 nan 0.000 0.505 22 M N 2.662 121.932 119.600 -0.549 0.000 2.134 22 M HA 0.414 4.894 4.480 0.000 0.000 0.310 22 M C -1.861 174.262 176.300 -0.295 0.000 0.966 22 M CA -0.466 54.560 55.300 -0.457 0.000 0.922 22 M CB 1.060 33.235 32.600 -0.709 0.000 1.537 22 M HN 0.515 nan 8.290 nan 0.000 0.424 23 D N 5.046 125.329 120.400 -0.196 0.000 2.175 23 D HA 0.562 5.202 4.640 0.000 0.000 0.248 23 D C -1.281 174.960 176.300 -0.099 0.000 1.047 23 D CA 0.275 54.170 54.000 -0.174 0.000 0.883 23 D CB 1.635 42.357 40.800 -0.131 0.000 1.180 23 D HN 0.676 nan 8.370 nan 0.000 0.438 24 F N -0.713 118.972 119.950 -0.441 0.000 2.817 24 F HA 0.153 4.680 4.527 0.000 0.000 0.317 24 F C 0.789 176.317 175.800 -0.454 0.000 1.168 24 F CA -0.597 57.169 58.000 -0.390 0.000 0.911 24 F CB 1.872 40.692 39.000 -0.300 0.000 1.337 24 F HN 0.264 nan 8.300 nan 0.000 0.464 25 T N -0.506 113.417 114.554 -1.052 0.000 3.022 25 T HA 0.215 4.565 4.350 0.000 0.000 0.250 25 T C 0.748 175.112 174.700 -0.561 0.000 1.060 25 T CA 0.440 62.129 62.100 -0.684 0.000 1.013 25 T CB 0.370 68.923 68.868 -0.524 0.000 0.982 25 T HN 0.633 nan 8.240 nan 0.000 0.508 26 M N 0.583 119.689 119.600 -0.823 0.000 2.227 26 M HA 0.256 4.736 4.480 0.000 0.000 0.226 26 M C -0.996 175.307 176.300 0.004 0.000 1.423 26 M CA 0.588 55.691 55.300 -0.329 0.000 1.055 26 M CB 0.988 33.369 32.600 -0.364 0.000 1.572 26 M HN 0.525 nan 8.290 nan 0.000 0.567 27 E N 2.176 122.485 120.200 0.181 0.000 6.456 27 E HA -0.112 4.238 4.350 0.000 0.000 0.224 27 E C -2.788 173.960 176.600 0.246 0.000 1.370 27 E CA -0.086 56.541 56.400 0.379 0.000 1.397 27 E CB -1.583 28.375 29.700 0.431 0.000 0.962 27 E HN 0.252 nan 8.360 nan 0.000 0.301 28 P HA 0.308 nan 4.420 nan 0.000 0.338 28 P C -0.738 176.507 177.300 -0.092 0.000 1.273 28 P CA -0.381 62.767 63.100 0.081 0.000 0.778 28 P CB 0.591 32.366 31.700 0.125 0.000 1.452 29 D N -0.219 120.121 120.400 -0.098 0.000 2.342 29 D HA 0.304 4.944 4.640 0.000 0.000 0.260 29 D C -0.797 175.355 176.300 -0.248 0.000 1.278 29 D CA 0.662 54.549 54.000 -0.188 0.000 0.910 29 D CB -0.534 40.198 40.800 -0.114 0.000 1.079 29 D HN 0.114 nan 8.370 nan 0.000 0.496 30 S N 3.406 118.798 115.700 -0.514 0.000 2.541 30 S HA 0.635 5.105 4.470 0.000 0.000 0.280 30 S C -0.627 173.510 174.600 -0.772 0.000 1.112 30 S CA -1.021 56.876 58.200 -0.505 0.000 0.925 30 S CB 2.136 65.139 63.200 -0.329 0.000 1.067 30 S HN 0.519 nan 8.310 nan 0.000 0.479 31 K N -0.009 120.148 120.400 -0.406 0.000 2.466 31 K HA 0.600 4.920 4.320 0.000 0.000 0.277 31 K C -1.308 175.205 176.600 -0.145 0.000 1.039 31 K CA -0.748 55.378 56.287 -0.268 0.000 0.904 31 K CB 0.304 32.685 32.500 -0.199 0.000 1.506 31 K HN 0.352 nan 8.250 nan 0.000 0.441 32 V N 1.441 121.313 119.914 -0.070 0.000 2.686 32 V HA 0.312 4.432 4.120 0.000 0.000 0.295 32 V C 0.255 176.312 176.094 -0.062 0.000 1.055 32 V CA -0.297 61.928 62.300 -0.124 0.000 1.050 32 V CB 0.330 32.124 31.823 -0.048 0.000 0.984 32 V HN 0.537 nan 8.190 nan 0.000 0.482 33 I N 5.201 125.678 120.570 -0.154 0.000 2.478 33 I HA 0.447 4.617 4.170 0.000 0.000 0.287 33 I C -0.643 175.369 176.117 -0.175 0.000 1.042 33 I CA -0.327 60.879 61.300 -0.158 0.000 1.067 33 I CB 2.057 39.935 38.000 -0.205 0.000 1.233 33 I HN 0.427 nan 8.210 nan 0.000 0.431 34 I N 6.763 127.242 120.570 -0.152 0.000 2.304 34 I HA 0.272 4.442 4.170 0.000 0.000 0.291 34 I C -0.352 175.536 176.117 -0.382 0.000 1.018 34 I CA -0.634 60.539 61.300 -0.211 0.000 1.260 34 I CB 1.416 39.370 38.000 -0.078 0.000 1.390 34 I HN 0.195 nan 8.210 nan 0.000 0.475 35 V N 9.271 128.808 119.914 -0.628 0.000 2.407 35 V HA 0.359 4.479 4.120 0.000 0.000 0.278 35 V C -1.933 173.810 176.094 -0.585 0.000 1.037 35 V CA -1.525 60.303 62.300 -0.786 0.000 0.900 35 V CB 1.086 32.206 31.823 -1.172 0.000 0.983 35 V HN 0.578 nan 8.190 nan 0.000 0.459 36 P HA 0.342 nan 4.420 nan 0.000 0.279 36 P C -0.651 176.598 177.300 -0.084 0.000 1.276 36 P CA -0.806 62.196 63.100 -0.164 0.000 0.801 36 P CB 0.858 32.508 31.700 -0.084 0.000 1.127 37 R N 0.191 120.683 120.500 -0.013 0.000 2.738 37 R HA 0.158 4.498 4.340 0.000 0.000 0.268 37 R C 0.200 176.518 176.300 0.030 0.000 1.062 37 R CA -0.265 55.847 56.100 0.019 0.000 1.158 37 R CB -0.778 29.536 30.300 0.023 0.000 1.046 37 R HN 0.517 nan 8.270 nan 0.000 0.493 38 N N -0.873 117.841 118.700 0.024 0.000 2.741 38 N HA -0.275 4.465 4.740 0.000 0.000 0.250 38 N C -0.148 175.384 175.510 0.036 0.000 1.115 38 N CA 0.807 53.864 53.050 0.010 0.000 0.724 38 N CB -1.092 37.390 38.487 -0.008 0.000 1.090 38 N HN 0.689 nan 8.380 nan 0.000 0.558 39 Y N 0.930 121.191 120.300 -0.065 0.000 2.206 39 Y HA 0.190 4.740 4.550 0.000 0.000 0.292 39 Y C 1.427 177.287 175.900 -0.067 0.000 1.123 39 Y CA 2.033 60.088 58.100 -0.074 0.000 1.142 39 Y CB 0.284 38.684 38.460 -0.100 0.000 1.006 39 Y HN 0.220 nan 8.280 nan 0.000 0.518 40 G N 1.298 110.102 108.800 0.008 0.000 3.367 40 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 40 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 40 G C -1.358 173.524 174.900 -0.030 0.000 1.146 40 G CA -0.338 44.712 45.100 -0.085 0.000 0.913 40 G HN 0.205 nan 8.290 nan 0.000 0.554 41 I N 3.335 123.873 120.570 -0.054 0.000 2.418 41 I HA 0.393 4.563 4.170 0.000 0.000 0.287 41 I C 0.897 176.839 176.117 -0.291 0.000 1.008 41 I CA -0.926 60.289 61.300 -0.142 0.000 1.104 41 I CB 1.728 39.680 38.000 -0.080 0.000 1.264 41 I HN 0.478 nan 8.210 nan 0.000 0.438 42 R N 3.308 123.546 120.500 -0.436 0.000 2.756 42 R HA 0.053 4.393 4.340 0.000 0.000 0.264 42 R C 0.626 176.633 176.300 -0.488 0.000 1.026 42 R CA -0.335 55.517 56.100 -0.413 0.000 1.121 42 R CB 1.102 31.205 30.300 -0.328 0.000 0.999 42 R HN 0.446 nan 8.270 nan 0.000 0.449 43 L N 1.606 122.687 121.223 -0.237 0.000 2.221 43 L HA 0.181 4.521 4.340 0.000 0.000 0.202 43 L C 0.100 176.981 176.870 0.017 0.000 1.074 43 L CA 1.276 56.012 54.840 -0.174 0.000 0.795 43 L CB -0.068 41.882 42.059 -0.183 0.000 0.960 43 L HN 0.311 nan 8.230 nan 0.000 0.458 44 L N -1.334 119.916 121.223 0.046 0.000 2.401 44 L HA 0.308 4.648 4.340 0.000 0.000 0.266 44 L C 0.833 177.788 176.870 0.142 0.000 0.991 44 L CA -0.144 54.756 54.840 0.100 0.000 0.818 44 L CB 1.724 43.803 42.059 0.032 0.000 1.321 44 L HN -0.023 nan 8.230 nan 0.000 0.413 45 E N 1.134 121.426 120.200 0.153 0.000 2.299 45 E HA -0.009 4.341 4.350 0.000 0.000 0.193 45 E C 0.619 177.260 176.600 0.068 0.000 0.998 45 E CA 1.278 57.762 56.400 0.139 0.000 0.851 45 E CB 0.304 30.059 29.700 0.093 0.000 0.795 45 E HN 0.443 nan 8.360 nan 0.000 0.492 46 K N 0.290 120.718 120.400 0.047 0.000 2.520 46 K HA 0.210 4.530 4.320 0.000 0.000 0.205 46 K C -0.456 176.157 176.600 0.022 0.000 1.035 46 K CA 0.091 56.396 56.287 0.030 0.000 1.188 46 K CB 0.474 32.990 32.500 0.026 0.000 0.894 46 K HN 0.053 nan 8.250 nan 0.000 0.497 47 E N -0.718 119.495 120.200 0.022 0.000 2.430 47 E HA 0.108 4.458 4.350 0.000 0.000 0.279 47 E C -0.807 175.791 176.600 -0.003 0.000 1.003 47 E CA -0.508 55.897 56.400 0.008 0.000 0.801 47 E CB 1.465 31.169 29.700 0.006 0.000 1.313 47 E HN 0.150 nan 8.360 nan 0.000 0.459 48 N N -0.696 117.996 118.700 -0.013 0.000 2.236 48 N HA 0.106 4.846 4.740 0.000 0.000 0.196 48 N C -0.308 175.178 175.510 -0.039 0.000 1.114 48 N CA -0.154 52.881 53.050 -0.025 0.000 0.859 48 N CB 0.557 39.031 38.487 -0.022 0.000 0.982 48 N HN -0.036 nan 8.380 nan 0.000 0.493 49 V N 1.257 121.148 119.914 -0.039 0.000 2.555 49 V HA 0.217 4.337 4.120 0.000 0.000 0.286 49 V C 0.061 176.109 176.094 -0.076 0.000 1.044 49 V CA -0.512 61.758 62.300 -0.048 0.000 1.026 49 V CB 1.392 33.194 31.823 -0.036 0.000 0.981 49 V HN -0.013 nan 8.190 nan 0.000 0.480 50 V N 6.561 126.428 119.914 -0.079 0.000 2.531 50 V HA 0.464 4.584 4.120 0.000 0.000 0.301 50 V C -0.139 175.906 176.094 -0.083 0.000 1.034 50 V CA -0.445 61.794 62.300 -0.103 0.000 0.865 50 V CB 2.001 33.760 31.823 -0.106 0.000 0.995 50 V HN 0.684 nan 8.190 nan 0.000 0.424 51 I N 4.908 125.425 120.570 -0.089 0.000 2.395 51 I HA 0.282 4.452 4.170 0.000 0.000 0.289 51 I C 0.559 176.648 176.117 -0.047 0.000 1.023 51 I CA -0.139 61.129 61.300 -0.053 0.000 1.350 51 I CB 0.965 38.944 38.000 -0.035 0.000 1.409 51 I HN 0.603 nan 8.210 nan 0.000 0.507 52 N N 7.420 126.095 118.700 -0.041 0.000 2.408 52 N HA 0.041 4.781 4.740 0.000 0.000 0.257 52 N C -0.806 174.683 175.510 -0.034 0.000 1.064 52 N CA -0.532 52.495 53.050 -0.039 0.000 0.952 52 N CB 0.628 39.087 38.487 -0.048 0.000 1.093 52 N HN 0.624 nan 8.380 nan 0.000 0.490 53 N N 2.749 121.448 118.700 -0.002 0.000 2.488 53 N HA 0.025 4.765 4.740 0.000 0.000 0.274 53 N C 0.184 175.648 175.510 -0.076 0.000 1.111 53 N CA -0.324 52.728 53.050 0.003 0.000 0.974 53 N CB 1.367 39.936 38.487 0.138 0.000 1.089 53 N HN 0.293 nan 8.380 nan 0.000 0.465 54 S N 1.199 116.749 115.700 -0.250 0.000 2.436 54 S HA 0.005 4.475 4.470 0.000 0.000 0.228 54 S C -0.255 174.097 174.600 -0.413 0.000 1.014 54 S CA 0.720 58.636 58.200 -0.473 0.000 0.950 54 S CB -0.300 62.346 63.200 -0.922 0.000 0.784 54 S HN 0.624 nan 8.310 nan 0.000 0.504 55 Y N 0.660 121.025 120.300 0.107 0.000 2.429 55 Y HA 0.711 5.262 4.550 0.000 0.000 0.342 55 Y C 0.265 176.272 175.900 0.178 0.000 1.004 55 Y CA -2.166 56.011 58.100 0.128 0.000 1.075 55 Y CB 0.600 39.139 38.460 0.130 0.000 1.214 55 Y HN 0.010 nan 8.280 nan 0.000 0.455 56 A N 3.322 126.305 122.820 0.272 0.000 2.351 56 A HA 0.782 5.102 4.320 0.000 0.000 0.257 56 A C -0.956 176.753 177.584 0.209 0.000 1.087 56 A CA -0.126 51.959 52.037 0.080 0.000 0.798 56 A CB -0.170 18.838 19.000 0.014 0.000 1.033 56 A HN 0.691 nan 8.150 nan 0.000 0.488 57 F N -1.014 118.949 119.950 0.022 0.000 2.713 57 F HA 0.690 5.217 4.527 -0.000 0.000 0.311 57 F C -1.065 174.709 175.800 -0.043 0.000 1.141 57 F CA -1.249 56.755 58.000 0.007 0.000 0.939 57 F CB 1.288 40.305 39.000 0.029 0.000 1.325 57 F HN 0.567 nan 8.300 nan 0.000 0.453 58 V N 0.967 120.971 119.914 0.151 0.000 2.789 58 V HA 1.017 5.137 4.120 0.000 0.000 0.311 58 V C -0.545 175.453 176.094 -0.160 0.000 1.073 58 V CA 0.295 62.562 62.300 -0.054 0.000 0.921 58 V CB 1.445 33.218 31.823 -0.084 0.000 1.009 58 V HN 1.680 nan 8.190 nan 0.000 0.426 59 G N 4.506 113.061 108.800 -0.408 0.000 2.430 59 G HA2 0.487 4.448 3.960 0.000 0.000 0.300 59 G HA3 0.487 4.448 3.960 0.000 0.000 0.300 59 G C -1.683 172.864 174.900 -0.589 0.000 1.330 59 G CA -0.870 43.829 45.100 -0.669 0.000 0.813 59 G HN 0.882 nan 8.290 nan 0.000 0.487 60 M N 0.455 119.858 119.600 -0.329 0.000 2.235 60 M HA 0.698 5.178 4.480 0.000 0.000 0.351 60 M C 0.567 176.610 176.300 -0.429 0.000 1.178 60 M CA 0.844 56.009 55.300 -0.225 0.000 1.143 60 M CB 1.044 33.629 32.600 -0.025 0.000 1.530 60 M HN 1.375 nan 8.290 nan 0.000 0.461 61 G N 0.769 109.200 108.800 -0.614 0.000 2.427 61 G HA2 0.478 4.438 3.960 0.000 0.000 0.306 61 G HA3 0.478 4.438 3.960 0.000 0.000 0.306 61 G C -1.975 172.554 174.900 -0.617 0.000 1.280 61 G CA -0.590 43.856 45.100 -1.090 0.000 0.837 61 G HN 0.715 nan 8.290 nan 0.000 0.482 62 S N -1.386 114.058 115.700 -0.426 0.000 2.503 62 S HA 0.625 5.095 4.470 0.000 0.000 0.301 62 S C 0.865 175.403 174.600 -0.103 0.000 1.087 62 S CA 0.454 58.562 58.200 -0.153 0.000 1.042 62 S CB 1.419 64.621 63.200 0.004 0.000 1.043 62 S HN 1.414 nan 8.310 nan 0.000 0.489 63 T N 0.393 114.898 114.554 -0.082 0.000 3.176 63 T HA 0.278 4.628 4.350 0.000 0.000 0.263 63 T C 0.200 174.893 174.700 -0.013 0.000 1.021 63 T CA -0.253 61.821 62.100 -0.044 0.000 0.905 63 T CB -0.075 68.755 68.868 -0.063 0.000 1.057 63 T HN 0.442 nan 8.240 nan 0.000 0.558 64 D N 1.756 122.149 120.400 -0.012 0.000 2.317 64 D HA 0.182 4.822 4.640 0.000 0.000 0.211 64 D C 1.167 177.474 176.300 0.011 0.000 0.966 64 D CA 0.425 54.421 54.000 -0.006 0.000 0.876 64 D CB 0.176 40.968 40.800 -0.012 0.000 0.927 64 D HN 0.748 nan 8.370 nan 0.000 0.519 65 I N -4.054 116.537 120.570 0.034 0.000 3.786 65 I HA 0.284 4.454 4.170 0.000 0.000 0.267 65 I C 1.317 177.497 176.117 0.105 0.000 1.209 65 I CA -0.730 60.606 61.300 0.060 0.000 1.157 65 I CB 0.600 38.626 38.000 0.043 0.000 1.399 65 I HN -0.453 nan 8.210 nan 0.000 0.502 66 T N 0.495 115.134 114.554 0.141 0.000 2.746 66 T HA -0.012 4.338 4.350 0.000 0.000 0.267 66 T C 0.820 175.596 174.700 0.127 0.000 1.039 66 T CA 1.366 63.532 62.100 0.110 0.000 1.142 66 T CB -0.261 68.659 68.868 0.086 0.000 0.866 66 T HN 0.585 nan 8.240 nan 0.000 0.444 67 S N 1.258 117.080 115.700 0.204 0.000 2.568 67 S HA 0.468 4.938 4.470 0.000 0.000 0.302 67 S C -2.704 172.054 174.600 0.263 0.000 1.082 67 S CA -1.398 56.901 58.200 0.164 0.000 1.009 67 S CB 1.738 64.856 63.200 -0.136 0.000 1.069 67 S HN 0.103 nan 8.310 nan 0.000 0.500 68 P HA 0.069 nan 4.420 nan 0.000 0.264 68 P C -0.984 176.440 177.300 0.207 0.000 1.193 68 P CA -0.044 63.118 63.100 0.103 0.000 0.763 68 P CB 0.239 31.925 31.700 -0.023 0.000 0.810 69 V N 5.491 125.472 119.914 0.111 0.000 2.333 69 V HA 0.166 4.286 4.120 0.000 0.000 0.274 69 V C 0.466 176.521 176.094 -0.065 0.000 1.028 69 V CA -0.584 61.778 62.300 0.104 0.000 0.851 69 V CB 1.079 32.927 31.823 0.041 0.000 1.000 69 V HN 0.404 nan 8.190 nan 0.000 0.456 70 L N 5.796 127.038 121.223 0.032 0.000 2.289 70 L HA 0.390 4.730 4.340 0.000 0.000 0.285 70 L C 0.511 177.415 176.870 0.056 0.000 1.049 70 L CA 0.040 54.849 54.840 -0.052 0.000 0.804 70 L CB 1.327 43.447 42.059 0.102 0.000 1.195 70 L HN 0.644 nan 8.230 nan 0.000 0.428 71 Y N 0.653 121.041 120.300 0.147 0.000 2.490 71 Y HA 0.059 4.609 4.550 0.000 0.000 0.285 71 Y C 0.515 176.544 175.900 0.215 0.000 1.117 71 Y CA -0.920 57.287 58.100 0.179 0.000 1.262 71 Y CB -0.026 38.567 38.460 0.222 0.000 1.043 71 Y HN 0.652 nan 8.280 nan 0.000 0.553 72 D N -3.009 117.595 120.400 0.339 0.000 2.755 72 D HA 0.565 5.205 4.640 0.000 0.000 0.277 72 D C -0.304 176.161 176.300 0.275 0.000 1.261 72 D CA -0.390 53.809 54.000 0.332 0.000 0.759 72 D CB 1.174 42.278 40.800 0.508 0.000 1.279 72 D HN 0.163 nan 8.370 nan 0.000 0.420 73 G N -1.538 107.430 108.800 0.281 0.000 2.328 73 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 73 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 73 G C -2.032 173.011 174.900 0.238 0.000 1.413 73 G CA -0.269 44.979 45.100 0.248 0.000 0.817 73 G HN 1.058 nan 8.290 nan 0.000 0.546 74 V N 0.771 120.829 119.914 0.239 0.000 2.604 74 V HA 0.750 4.871 4.120 0.000 0.000 0.305 74 V C -0.455 175.748 176.094 0.181 0.000 1.043 74 V CA -0.642 61.769 62.300 0.185 0.000 0.888 74 V CB 1.644 33.586 31.823 0.198 0.000 0.995 74 V HN 1.289 nan 8.190 nan 0.000 0.429 75 N N 3.601 122.382 118.700 0.135 0.000 2.478 75 N HA 0.287 5.027 4.740 0.000 0.000 0.275 75 N C 0.644 176.197 175.510 0.072 0.000 1.221 75 N CA -0.039 53.110 53.050 0.166 0.000 0.979 75 N CB 0.665 39.243 38.487 0.152 0.000 1.202 75 N HN 0.776 nan 8.380 nan 0.000 0.564 76 E N -1.281 118.956 120.200 0.061 0.000 2.472 76 E HA -0.065 4.285 4.350 0.000 0.000 0.200 76 E C 0.140 176.694 176.600 -0.078 0.000 1.046 76 E CA 0.699 57.105 56.400 0.010 0.000 0.871 76 E CB -0.107 29.620 29.700 0.046 0.000 0.806 76 E HN 0.334 nan 8.360 nan 0.000 0.533 77 K N -0.023 120.269 120.400 -0.180 0.000 2.373 77 K HA 0.175 4.495 4.320 0.000 0.000 0.202 77 K C 0.871 177.392 176.600 -0.132 0.000 1.025 77 K CA 0.435 56.584 56.287 -0.230 0.000 1.115 77 K CB 1.174 33.380 32.500 -0.489 0.000 0.858 77 K HN 0.317 nan 8.250 nan 0.000 0.525 78 G N 1.524 110.284 108.800 -0.067 0.000 2.141 78 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 78 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 78 G C -0.259 174.635 174.900 -0.009 0.000 0.984 78 G CA -0.014 45.075 45.100 -0.019 0.000 0.660 78 G HN 0.247 nan 8.290 nan 0.000 0.525 79 L N 1.194 122.401 121.223 -0.027 0.000 2.331 79 L HA 0.836 5.176 4.340 0.000 0.000 0.278 79 L C 0.502 177.394 176.870 0.037 0.000 1.106 79 L CA -0.216 54.619 54.840 -0.007 0.000 0.824 79 L CB 0.725 42.758 42.059 -0.042 0.000 1.142 79 L HN 0.242 nan 8.230 nan 0.000 0.443 80 M N 3.876 123.495 119.600 0.032 0.000 2.598 80 M HA 0.804 5.284 4.480 0.000 0.000 0.317 80 M C 0.105 176.338 176.300 -0.111 0.000 1.179 80 M CA -0.511 54.785 55.300 -0.007 0.000 0.936 80 M CB 2.180 34.770 32.600 -0.016 0.000 1.713 80 M HN 0.748 nan 8.290 nan 0.000 0.460 81 G N 0.590 109.247 108.800 -0.239 0.000 2.495 81 G HA2 0.829 4.789 3.960 0.000 0.000 0.294 81 G HA3 0.829 4.789 3.960 0.000 0.000 0.294 81 G C -2.454 172.251 174.900 -0.326 0.000 1.397 81 G CA -0.342 44.465 45.100 -0.488 0.000 0.790 81 G HN 0.985 nan 8.290 nan 0.000 0.486 82 A N -0.281 122.311 122.820 -0.380 0.000 2.590 82 A HA 0.720 5.040 4.320 0.000 0.000 0.296 82 A C -0.558 177.017 177.584 -0.014 0.000 1.050 82 A CA -0.102 51.938 52.037 0.005 0.000 0.697 82 A CB 1.083 20.265 19.000 0.303 0.000 1.277 82 A HN 1.913 nan 8.150 nan 0.000 0.411 83 M N 1.038 120.725 119.600 0.146 0.000 2.404 83 M HA 0.943 5.423 4.480 0.000 0.000 0.338 83 M C -1.632 174.717 176.300 0.082 0.000 1.150 83 M CA -0.575 54.791 55.300 0.110 0.000 1.016 83 M CB 1.190 33.942 32.600 0.254 0.000 1.672 83 M HN 0.435 nan 8.290 nan 0.000 0.448 84 L N 2.145 123.399 121.223 0.051 0.000 2.424 84 L HA 0.513 4.853 4.340 0.000 0.000 0.258 84 L C -0.940 176.118 176.870 0.314 0.000 0.995 84 L CA -0.401 54.549 54.840 0.183 0.000 0.821 84 L CB 1.901 44.067 42.059 0.179 0.000 1.383 84 L HN 0.596 nan 8.230 nan 0.000 0.410 85 Y N 1.332 121.714 120.300 0.136 0.000 2.652 85 Y HA 0.036 4.586 4.550 0.000 0.000 0.344 85 Y C -0.292 175.696 175.900 0.148 0.000 1.254 85 Y CA 0.826 59.005 58.100 0.132 0.000 1.480 85 Y CB 0.322 38.842 38.460 0.101 0.000 1.345 85 Y HN 0.462 nan 8.280 nan 0.000 0.617 86 Y N 3.159 123.264 120.300 -0.325 0.000 2.712 86 Y HA 0.546 5.096 4.550 0.000 0.000 0.287 86 Y C -0.406 175.332 175.900 -0.269 0.000 0.944 86 Y CA -1.170 56.706 58.100 -0.373 0.000 1.122 86 Y CB -0.301 37.907 38.460 -0.419 0.000 1.182 86 Y HN 0.660 nan 8.280 nan 0.000 0.632 87 A N 0.616 123.288 122.820 -0.247 0.000 2.440 87 A HA 0.508 4.829 4.320 0.000 0.000 0.251 87 A C 1.230 178.673 177.584 -0.235 0.000 1.089 87 A CA 1.351 53.225 52.037 -0.272 0.000 0.779 87 A CB 0.017 19.014 19.000 -0.006 0.000 1.022 87 A HN 0.850 nan 8.150 nan 0.000 0.492 88 T N 0.653 115.005 114.554 -0.336 0.000 7.113 88 T HA -0.202 4.148 4.350 0.000 0.000 0.290 88 T C 0.632 174.872 174.700 -0.766 0.000 2.138 88 T CA 2.160 63.969 62.100 -0.484 0.000 3.555 88 T CB -1.758 66.823 68.868 -0.478 0.000 1.347 88 T HN 0.635 nan 8.240 nan 0.000 0.958 89 F N 1.031 120.600 119.950 -0.636 0.000 2.557 89 F HA 0.630 5.157 4.527 0.000 0.000 0.278 89 F C 1.615 177.046 175.800 -0.614 0.000 1.051 89 F CA 0.198 57.747 58.000 -0.752 0.000 1.357 89 F CB 0.053 38.290 39.000 -1.272 0.000 1.104 89 F HN 0.258 nan 8.300 nan 0.000 0.654 90 A N 1.254 123.783 122.820 -0.486 0.000 2.537 90 A HA 0.363 4.683 4.320 0.000 0.000 0.260 90 A C -0.060 177.222 177.584 -0.502 0.000 1.082 90 A CA 0.617 52.477 52.037 -0.295 0.000 0.765 90 A CB -0.690 18.153 19.000 -0.261 0.000 1.019 90 A HN 0.204 nan 8.150 nan 0.000 0.507 91 T N 3.372 117.684 114.554 -0.402 0.000 2.812 91 T HA 0.594 4.944 4.350 0.000 0.000 0.282 91 T C -0.863 173.675 174.700 -0.269 0.000 0.990 91 T CA -0.077 61.813 62.100 -0.351 0.000 0.960 91 T CB 0.558 69.351 68.868 -0.125 0.000 0.948 91 T HN 0.461 nan 8.240 nan 0.000 0.438 92 Y N 0.785 121.127 120.300 0.069 0.000 2.699 92 Y HA 0.837 5.387 4.550 0.000 0.000 0.326 92 Y C 0.450 176.388 175.900 0.064 0.000 1.141 92 Y CA -1.756 56.393 58.100 0.082 0.000 1.246 92 Y CB 0.678 39.192 38.460 0.090 0.000 1.426 92 Y HN 0.752 nan 8.280 nan 0.000 0.559 93 A N -0.198 122.772 122.820 0.250 0.000 2.350 93 A HA 0.525 4.845 4.320 0.000 0.000 0.318 93 A C 0.007 177.665 177.584 0.124 0.000 1.132 93 A CA -0.554 51.570 52.037 0.146 0.000 0.811 93 A CB 0.596 19.666 19.000 0.118 0.000 1.313 93 A HN 0.746 nan 8.150 nan 0.000 0.454 94 D N 0.145 120.597 120.400 0.088 0.000 2.162 94 D HA 0.044 4.684 4.640 0.000 0.000 0.203 94 D C 0.077 176.414 176.300 0.061 0.000 0.967 94 D CA 1.343 55.385 54.000 0.070 0.000 0.840 94 D CB 0.298 41.131 40.800 0.054 0.000 0.972 94 D HN 0.713 nan 8.370 nan 0.000 0.482 95 E N 0.353 120.589 120.200 0.059 0.000 2.312 95 E HA 0.431 4.781 4.350 0.000 0.000 0.267 95 E C -2.592 174.043 176.600 0.058 0.000 0.894 95 E CA -2.077 54.353 56.400 0.052 0.000 0.773 95 E CB 2.055 31.780 29.700 0.042 0.000 1.241 95 E HN -0.154 nan 8.360 nan 0.000 0.432 96 P HA 0.017 nan 4.420 nan 0.000 0.269 96 P C -0.691 176.643 177.300 0.057 0.000 1.209 96 P CA -0.060 63.078 63.100 0.063 0.000 0.776 96 P CB 0.509 32.245 31.700 0.060 0.000 0.876 97 K N 1.558 121.994 120.400 0.061 0.000 2.219 97 K HA 0.102 4.422 4.320 0.000 0.000 0.258 97 K C 0.493 177.118 176.600 0.040 0.000 1.008 97 K CA -0.530 55.787 56.287 0.049 0.000 0.928 97 K CB 0.478 33.008 32.500 0.051 0.000 0.983 97 K HN 0.394 nan 8.250 nan 0.000 0.484 98 K N 0.669 121.087 120.400 0.031 0.000 2.466 98 K HA -0.115 4.205 4.320 0.000 0.000 0.278 98 K C 0.656 177.268 176.600 0.021 0.000 1.048 98 K CA 1.218 57.520 56.287 0.024 0.000 1.088 98 K CB -0.244 32.267 32.500 0.019 0.000 0.884 98 K HN 0.862 nan 8.250 nan 0.000 0.478 99 G N 2.459 111.272 108.800 0.021 0.000 2.175 99 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 99 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 99 G C 0.125 175.036 174.900 0.019 0.000 0.982 99 G CA 0.452 45.561 45.100 0.015 0.000 0.641 99 G HN 0.808 nan 8.290 nan 0.000 0.527 100 T N -1.686 112.892 114.554 0.039 0.000 2.949 100 T HA 0.793 5.143 4.350 0.000 0.000 0.287 100 T C 0.082 174.844 174.700 0.104 0.000 1.034 100 T CA -0.774 61.365 62.100 0.066 0.000 1.018 100 T CB 1.972 70.885 68.868 0.075 0.000 1.135 100 T HN 0.464 nan 8.240 nan 0.000 0.532 101 R N 0.221 120.834 120.500 0.188 0.000 2.604 101 R HA 0.601 4.941 4.340 0.000 0.000 0.287 101 R C 0.639 177.020 176.300 0.135 0.000 0.970 101 R CA -0.955 55.237 56.100 0.153 0.000 0.946 101 R CB 1.214 31.607 30.300 0.156 0.000 1.127 101 R HN 0.922 nan 8.270 nan 0.000 0.473 102 G N 1.521 110.358 108.800 0.061 0.000 2.491 102 G HA2 0.321 4.281 3.960 0.000 0.000 0.238 102 G HA3 0.321 4.281 3.960 0.000 0.000 0.238 102 G C -0.461 174.413 174.900 -0.044 0.000 1.277 102 G CA -0.319 44.799 45.100 0.030 0.000 0.851 102 G HN 0.556 nan 8.290 nan 0.000 0.573 103 I N 0.898 121.432 120.570 -0.059 0.000 2.722 103 I HA 0.287 4.457 4.170 0.000 0.000 0.295 103 I C -0.788 175.290 176.117 -0.066 0.000 1.161 103 I CA -1.179 60.050 61.300 -0.118 0.000 1.032 103 I CB 2.182 40.023 38.000 -0.265 0.000 1.244 103 I HN 0.464 nan 8.210 nan 0.000 0.421 104 N N 7.377 126.069 118.700 -0.013 0.000 2.497 104 N HA 0.248 4.988 4.740 0.000 0.000 0.271 104 N C -2.055 173.403 175.510 -0.087 0.000 1.142 104 N CA -1.563 51.447 53.050 -0.066 0.000 0.965 104 N CB 1.837 40.288 38.487 -0.061 0.000 1.077 104 N HN 0.342 nan 8.380 nan 0.000 0.462 105 P HA -0.201 nan 4.420 nan 0.000 0.218 105 P C 1.241 178.600 177.300 0.099 0.000 1.152 105 P CA 1.332 64.411 63.100 -0.036 0.000 0.857 105 P CB 0.125 31.703 31.700 -0.202 0.000 0.787 106 V N -5.859 114.035 119.914 -0.033 0.000 3.510 106 V HA -0.048 4.072 4.120 0.000 0.000 0.270 106 V C 1.250 177.324 176.094 -0.033 0.000 1.201 106 V CA 1.284 63.565 62.300 -0.031 0.000 1.166 106 V CB -1.690 30.037 31.823 -0.161 0.000 0.825 106 V HN 0.025 nan 8.190 nan 0.000 0.484 107 Y N -0.498 119.819 120.300 0.028 0.000 2.458 107 Y HA 0.403 4.953 4.550 0.000 0.000 0.256 107 Y C 2.208 178.087 175.900 -0.035 0.000 1.159 107 Y CA -0.334 57.762 58.100 -0.006 0.000 1.261 107 Y CB 0.004 38.435 38.460 -0.049 0.000 1.119 107 Y HN 0.117 nan 8.280 nan 0.000 0.524 108 V N -0.068 119.906 119.914 0.100 0.000 2.237 108 V HA -0.304 3.816 4.120 0.000 0.000 0.245 108 V C 2.259 178.367 176.094 0.023 0.000 1.046 108 V CA 1.552 63.825 62.300 -0.045 0.000 1.007 108 V CB -0.539 31.046 31.823 -0.396 0.000 0.638 108 V HN 0.212 nan 8.190 nan 0.000 0.445 109 I N 0.247 120.883 120.570 0.110 0.000 2.113 109 I HA -0.273 3.897 4.170 0.000 0.000 0.242 109 I C 2.638 178.725 176.117 -0.050 0.000 1.064 109 I CA 1.964 63.340 61.300 0.127 0.000 1.320 109 I CB -1.629 36.462 38.000 0.150 0.000 1.028 109 I HN 0.289 nan 8.210 nan 0.000 0.406 110 S N 0.092 115.790 115.700 -0.003 0.000 2.356 110 S HA -0.187 4.283 4.470 0.000 0.000 0.223 110 S C 1.901 176.419 174.600 -0.136 0.000 1.032 110 S CA 1.111 59.271 58.200 -0.067 0.000 1.005 110 S CB -0.125 63.190 63.200 0.191 0.000 0.867 110 S HN 0.465 nan 8.310 nan 0.000 0.449 111 Q N 0.418 120.189 119.800 -0.049 0.000 2.084 111 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 111 Q C 2.431 178.390 176.000 -0.068 0.000 0.978 111 Q CA 1.077 56.849 55.803 -0.051 0.000 0.844 111 Q CB -0.772 27.925 28.738 -0.068 0.000 0.898 111 Q HN 0.416 nan 8.270 nan 0.000 0.426 112 V N 0.907 120.761 119.914 -0.101 0.000 2.270 112 V HA -0.217 3.903 4.120 0.000 0.000 0.245 112 V C 2.313 178.300 176.094 -0.179 0.000 1.043 112 V CA 1.136 63.340 62.300 -0.160 0.000 1.014 112 V CB -0.480 31.169 31.823 -0.290 0.000 0.645 112 V HN 0.208 nan 8.190 nan 0.000 0.447 113 L N 1.069 122.122 121.223 -0.283 0.000 2.131 113 L HA -0.065 4.275 4.340 0.000 0.000 0.210 113 L C 2.410 179.120 176.870 -0.266 0.000 1.092 113 L CA 2.182 56.791 54.840 -0.386 0.000 0.759 113 L CB -1.514 40.058 42.059 -0.812 0.000 0.903 113 L HN 0.371 nan 8.230 nan 0.000 0.435 114 G N -1.536 107.105 108.800 -0.266 0.000 2.484 114 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 114 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 114 G C 1.277 176.284 174.900 0.178 0.000 1.130 114 G CA 0.480 45.696 45.100 0.194 0.000 0.784 114 G HN 0.456 nan 8.290 nan 0.000 0.543 115 N N -1.257 117.516 118.700 0.122 0.000 2.118 115 N HA 0.114 4.854 4.740 0.000 0.000 0.226 115 N C -0.578 175.045 175.510 0.188 0.000 1.305 115 N CA -0.113 52.987 53.050 0.082 0.000 0.890 115 N CB 1.160 39.648 38.487 0.003 0.000 1.118 115 N HN 0.123 nan 8.380 nan 0.000 0.511 116 C N 0.218 119.621 119.300 0.171 0.000 2.667 116 C HA 0.550 5.010 4.460 0.000 0.000 0.323 116 C C 1.908 176.899 174.990 0.003 0.000 1.214 116 C CA -0.559 58.494 59.018 0.059 0.000 1.721 116 C CB 2.179 29.852 27.740 -0.111 0.000 2.275 116 C HN -0.013 nan 8.230 nan 0.000 0.491 117 V N 0.594 120.481 119.914 -0.044 0.000 2.854 117 V HA 0.127 4.247 4.120 0.000 0.000 0.236 117 V C 1.078 177.117 176.094 -0.092 0.000 1.157 117 V CA 0.952 63.183 62.300 -0.114 0.000 1.187 117 V CB -0.318 31.436 31.823 -0.115 0.000 0.949 117 V HN 0.962 nan 8.190 nan 0.000 0.488 118 T N -1.321 113.187 114.554 -0.076 0.000 2.952 118 T HA 0.452 4.802 4.350 0.000 0.000 0.286 118 T C 1.118 175.764 174.700 -0.090 0.000 1.024 118 T CA 0.229 62.289 62.100 -0.067 0.000 1.029 118 T CB 1.872 70.710 68.868 -0.050 0.000 1.094 118 T HN 0.233 nan 8.240 nan 0.000 0.515 119 V N -0.969 118.904 119.914 -0.069 0.000 2.469 119 V HA -0.139 3.981 4.120 0.000 0.000 0.251 119 V C 1.692 177.734 176.094 -0.087 0.000 1.064 119 V CA 2.086 64.339 62.300 -0.078 0.000 1.066 119 V CB -1.339 30.469 31.823 -0.024 0.000 0.667 119 V HN 0.871 nan 8.190 nan 0.000 0.461 120 D N 0.782 121.143 120.400 -0.065 0.000 2.144 120 D HA -0.147 4.493 4.640 0.000 0.000 0.199 120 D C 1.883 178.135 176.300 -0.080 0.000 0.984 120 D CA 1.562 55.526 54.000 -0.061 0.000 0.834 120 D CB -0.311 40.463 40.800 -0.043 0.000 0.955 120 D HN 0.488 nan 8.370 nan 0.000 0.465 121 D N 0.290 120.639 120.400 -0.086 0.000 2.104 121 D HA -0.125 4.515 4.640 0.000 0.000 0.194 121 D C 2.332 178.547 176.300 -0.143 0.000 0.994 121 D CA 0.671 54.615 54.000 -0.094 0.000 0.830 121 D CB -0.508 40.249 40.800 -0.072 0.000 0.959 121 D HN 0.115 nan 8.370 nan 0.000 0.452 122 V N 1.450 121.240 119.914 -0.206 0.000 2.282 122 V HA -0.264 3.856 4.120 0.000 0.000 0.249 122 V C 2.597 178.566 176.094 -0.208 0.000 1.057 122 V CA 1.360 63.475 62.300 -0.308 0.000 1.032 122 V CB -0.532 30.970 31.823 -0.535 0.000 0.645 122 V HN 0.154 nan 8.190 nan 0.000 0.447 123 I N -0.423 120.062 120.570 -0.141 0.000 2.127 123 I HA -0.211 3.959 4.170 0.000 0.000 0.241 123 I C 2.740 178.798 176.117 -0.099 0.000 1.075 123 I CA 1.540 62.785 61.300 -0.093 0.000 1.334 123 I CB -0.509 37.454 38.000 -0.061 0.000 1.040 123 I HN 0.275 nan 8.210 nan 0.000 0.405 124 E N 0.738 120.878 120.200 -0.100 0.000 2.070 124 E HA -0.269 4.082 4.350 0.000 0.000 0.197 124 E C 2.099 178.606 176.600 -0.154 0.000 1.004 124 E CA 1.209 57.545 56.400 -0.106 0.000 0.805 124 E CB -0.357 29.289 29.700 -0.089 0.000 0.744 124 E HN 0.187 nan 8.360 nan 0.000 0.451 125 K N 0.772 121.069 120.400 -0.172 0.000 2.044 125 K HA -0.140 4.180 4.320 0.000 0.000 0.210 125 K C 2.131 178.525 176.600 -0.342 0.000 1.049 125 K CA 0.822 56.967 56.287 -0.238 0.000 0.927 125 K CB -0.706 31.688 32.500 -0.177 0.000 0.713 125 K HN 0.060 nan 8.250 nan 0.000 0.443 126 L N 0.746 121.842 121.223 -0.212 0.000 2.141 126 L HA -0.099 4.241 4.340 0.000 0.000 0.209 126 L C 2.163 178.940 176.870 -0.154 0.000 1.094 126 L CA 2.074 56.827 54.840 -0.145 0.000 0.763 126 L CB -1.200 40.831 42.059 -0.046 0.000 0.908 126 L HN 0.425 nan 8.230 nan 0.000 0.437 127 T N -3.962 110.502 114.554 -0.149 0.000 3.098 127 T HA -0.100 4.250 4.350 0.000 0.000 0.266 127 T C 1.616 176.225 174.700 -0.152 0.000 1.145 127 T CA 0.985 63.020 62.100 -0.108 0.000 1.092 127 T CB -0.516 68.306 68.868 -0.077 0.000 0.908 127 T HN 0.402 nan 8.240 nan 0.000 0.526 128 S N -0.671 114.836 115.700 -0.323 0.000 2.577 128 S HA 0.323 4.793 4.470 0.000 0.000 0.219 128 S C -0.425 174.016 174.600 -0.265 0.000 0.962 128 S CA -0.889 57.107 58.200 -0.340 0.000 0.921 128 S CB -0.429 62.503 63.200 -0.446 0.000 0.789 128 S HN 0.539 nan 8.310 nan 0.000 0.497 129 Y N 0.368 120.664 120.300 -0.006 0.000 2.605 129 Y HA 0.710 5.260 4.550 0.000 0.000 0.343 129 Y C 0.063 175.976 175.900 0.021 0.000 1.036 129 Y CA -1.723 56.378 58.100 0.002 0.000 1.065 129 Y CB 1.238 39.693 38.460 -0.009 0.000 1.288 129 Y HN -0.094 nan 8.280 nan 0.000 0.481 130 T N 2.494 117.176 114.554 0.214 0.000 2.879 130 T HA 0.397 4.748 4.350 0.000 0.000 0.290 130 T C -0.961 173.814 174.700 0.125 0.000 0.993 130 T CA -0.605 61.585 62.100 0.151 0.000 0.975 130 T CB 0.897 69.836 68.868 0.117 0.000 0.981 130 T HN 0.236 nan 8.240 nan 0.000 0.439 131 L N 3.732 125.040 121.223 0.142 0.000 2.513 131 L HA 0.278 4.618 4.340 0.000 0.000 0.272 131 L C -0.259 176.643 176.870 0.053 0.000 1.187 131 L CA 0.121 55.001 54.840 0.065 0.000 0.895 131 L CB -0.079 42.057 42.059 0.128 0.000 1.147 131 L HN 0.441 nan 8.230 nan 0.000 0.483 132 L N 3.446 124.638 121.223 -0.050 0.000 2.334 132 L HA 0.338 4.678 4.340 0.000 0.000 0.272 132 L C 0.700 177.562 176.870 -0.014 0.000 1.020 132 L CA 0.014 54.861 54.840 0.012 0.000 0.812 132 L CB 1.241 43.307 42.059 0.012 0.000 1.264 132 L HN 0.525 nan 8.230 nan 0.000 0.439 133 N N 1.089 119.857 118.700 0.113 0.000 3.254 133 N HA 0.034 4.774 4.740 0.000 0.000 0.308 133 N C 0.775 176.343 175.510 0.097 0.000 1.281 133 N CA 0.008 53.158 53.050 0.167 0.000 1.212 133 N CB 0.319 38.926 38.487 0.200 0.000 1.478 133 N HN 0.620 nan 8.380 nan 0.000 0.548 134 E N 1.273 121.495 120.200 0.038 0.000 2.025 134 E HA 0.257 4.607 4.350 0.000 0.000 0.198 134 E C -0.125 176.504 176.600 0.047 0.000 0.955 134 E CA 0.728 57.147 56.400 0.031 0.000 0.862 134 E CB 0.206 29.904 29.700 -0.003 0.000 0.837 134 E HN 0.415 nan 8.360 nan 0.000 0.488 135 A N 0.112 122.942 122.820 0.017 0.000 2.435 135 A HA 0.007 4.327 4.320 0.000 0.000 0.685 135 A C -1.449 176.116 177.584 -0.033 0.000 0.142 135 A CA 0.013 52.062 52.037 0.020 0.000 0.039 135 A CB -1.081 17.963 19.000 0.073 0.000 3.967 135 A HN 0.577 nan 8.150 nan 0.000 0.547 136 N N -0.042 118.618 118.700 -0.067 0.000 2.277 136 N HA 0.704 5.444 4.740 0.000 0.000 0.286 136 N C 0.961 176.426 175.510 -0.075 0.000 1.140 136 N CA -0.746 52.254 53.050 -0.084 0.000 0.799 136 N CB 1.426 39.834 38.487 -0.132 0.000 1.596 136 N HN 0.578 nan 8.380 nan 0.000 0.473 137 I N 0.393 120.935 120.570 -0.046 0.000 2.151 137 I HA -0.346 3.824 4.170 0.000 0.000 0.243 137 I C 1.823 177.909 176.117 -0.052 0.000 1.080 137 I CA 1.373 62.654 61.300 -0.032 0.000 1.339 137 I CB -0.791 37.200 38.000 -0.015 0.000 1.039 137 I HN 0.599 nan 8.210 nan 0.000 0.409 138 I N 1.217 121.747 120.570 -0.066 0.000 2.224 138 I HA -0.363 3.807 4.170 0.000 0.000 0.223 138 I C 2.447 178.502 176.117 -0.104 0.000 0.979 138 I CA 2.001 63.260 61.300 -0.069 0.000 1.295 138 I CB -0.720 37.235 38.000 -0.075 0.000 1.002 138 I HN 0.180 nan 8.210 nan 0.000 0.381 139 L N 0.118 121.208 121.223 -0.220 0.000 2.418 139 L HA 0.132 4.472 4.340 0.000 0.000 0.218 139 L C 1.623 178.184 176.870 -0.515 0.000 1.125 139 L CA 0.909 55.515 54.840 -0.390 0.000 0.835 139 L CB -0.181 41.505 42.059 -0.622 0.000 0.953 139 L HN 0.711 nan 8.230 nan 0.000 0.454 140 G N -0.124 108.489 108.800 -0.312 0.000 2.157 140 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 140 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 140 G C 0.169 175.132 174.900 0.104 0.000 0.982 140 G CA 0.122 45.188 45.100 -0.056 0.000 0.650 140 G HN 0.347 nan 8.290 nan 0.000 0.527 141 F N -3.348 116.633 119.950 0.052 0.000 2.769 141 F HA 0.728 5.255 4.527 0.000 0.000 0.313 141 F C -0.195 175.648 175.800 0.072 0.000 1.146 141 F CA -1.446 56.590 58.000 0.060 0.000 0.934 141 F CB 0.401 39.442 39.000 0.067 0.000 1.283 141 F HN 0.849 nan 8.300 nan 0.000 0.443 142 A N 2.859 125.871 122.820 0.320 0.000 2.484 142 A HA 0.588 4.908 4.320 0.000 0.000 0.268 142 A C -2.436 175.406 177.584 0.431 0.000 1.114 142 A CA -1.298 50.890 52.037 0.252 0.000 0.780 142 A CB -0.809 18.326 19.000 0.226 0.000 1.061 142 A HN 0.485 nan 8.150 nan 0.000 0.505 143 P HA 0.230 nan 4.420 nan 0.000 0.271 143 P C -2.824 174.639 177.300 0.272 0.000 1.216 143 P CA -1.549 61.768 63.100 0.363 0.000 0.776 143 P CB 0.171 32.042 31.700 0.284 0.000 0.881 144 P HA 0.185 nan 4.420 nan 0.000 0.275 144 P C -0.882 176.332 177.300 -0.142 0.000 1.276 144 P CA 0.209 63.220 63.100 -0.149 0.000 0.782 144 P CB 0.356 31.789 31.700 -0.445 0.000 0.851 145 L N 4.483 125.793 121.223 0.146 0.000 2.354 145 L HA 0.543 4.883 4.340 0.000 0.000 0.264 145 L C 0.504 177.351 176.870 -0.038 0.000 1.008 145 L CA -0.957 53.902 54.840 0.030 0.000 0.819 145 L CB 1.619 43.649 42.059 -0.048 0.000 1.339 145 L HN 0.583 nan 8.230 nan 0.000 0.420 146 H N -0.595 118.205 119.070 -0.450 0.000 2.907 146 H HA 0.800 5.356 4.556 0.000 0.000 0.361 146 H C -1.657 173.198 175.328 -0.789 0.000 1.194 146 H CA -0.915 54.726 56.048 -0.678 0.000 1.152 146 H CB 1.853 31.124 29.762 -0.818 0.000 1.867 146 H HN 0.389 nan 8.280 nan 0.000 0.561 147 Y N -0.498 119.747 120.300 -0.092 0.000 2.545 147 Y HA 0.483 5.033 4.550 -0.000 0.000 0.348 147 Y C -0.030 175.645 175.900 -0.375 0.000 1.002 147 Y CA -1.002 56.959 58.100 -0.232 0.000 1.039 147 Y CB 2.709 41.117 38.460 -0.087 0.000 1.271 147 Y HN 0.816 nan 8.280 nan 0.000 0.467 148 T N 2.209 116.490 114.554 -0.454 0.000 2.893 148 T HA 0.789 5.139 4.350 0.000 0.000 0.293 148 T C -1.725 172.459 174.700 -0.860 0.000 1.027 148 T CA -0.565 61.266 62.100 -0.449 0.000 0.988 148 T CB 0.426 69.124 68.868 -0.283 0.000 1.043 148 T HN 0.404 nan 8.240 nan 0.000 0.461 149 F N 1.316 121.158 119.950 -0.181 0.000 2.588 149 F HA 0.667 5.194 4.527 -0.000 0.000 0.310 149 F C 0.280 175.957 175.800 -0.205 0.000 1.082 149 F CA -0.745 57.119 58.000 -0.226 0.000 0.929 149 F CB 2.910 41.824 39.000 -0.144 0.000 1.254 149 F HN 0.398 nan 8.300 nan 0.000 0.455 150 T N 1.168 115.704 114.554 -0.031 0.000 2.991 150 T HA 0.402 4.753 4.350 0.000 0.000 0.303 150 T C -1.208 173.490 174.700 -0.003 0.000 1.015 150 T CA -0.877 61.205 62.100 -0.032 0.000 1.007 150 T CB 1.539 70.367 68.868 -0.066 0.000 1.034 150 T HN 0.619 nan 8.240 nan 0.000 0.446 151 D N 1.732 122.134 120.400 0.004 0.000 2.564 151 D HA 0.637 5.277 4.640 0.000 0.000 0.273 151 D C 1.620 177.921 176.300 0.003 0.000 1.192 151 D CA -0.644 53.353 54.000 -0.004 0.000 1.080 151 D CB 0.206 40.993 40.800 -0.022 0.000 1.160 151 D HN 0.415 nan 8.370 nan 0.000 0.607 152 A N -0.239 122.578 122.820 -0.006 0.000 1.986 152 A HA -0.156 4.164 4.320 0.000 0.000 0.220 152 A C 1.957 179.544 177.584 0.006 0.000 1.171 152 A CA 2.411 54.449 52.037 0.002 0.000 0.640 152 A CB -1.261 17.733 19.000 -0.011 0.000 0.811 152 A HN 0.640 nan 8.150 nan 0.000 0.451 153 S N -1.835 113.865 115.700 0.000 0.000 2.607 153 S HA 0.355 4.825 4.470 0.000 0.000 0.224 153 S C 1.400 176.005 174.600 0.008 0.000 0.969 153 S CA 1.060 59.261 58.200 0.002 0.000 0.927 153 S CB -0.472 62.727 63.200 -0.002 0.000 0.772 153 S HN 1.972 nan 8.310 nan 0.000 0.533 154 G N 0.909 109.717 108.800 0.014 0.000 2.159 154 G HA2 -0.308 3.652 3.960 0.000 0.000 0.256 154 G HA3 -0.308 3.652 3.960 0.000 0.000 0.256 154 G C -0.198 174.712 174.900 0.017 0.000 0.977 154 G CA 0.265 45.377 45.100 0.020 0.000 0.652 154 G HN 0.782 nan 8.290 nan 0.000 0.531 155 E N 0.820 121.025 120.200 0.010 0.000 2.289 155 E HA 0.570 4.920 4.350 0.000 0.000 0.278 155 E C -0.011 176.593 176.600 0.007 0.000 1.032 155 E CA -0.162 56.243 56.400 0.008 0.000 0.854 155 E CB 0.486 30.187 29.700 0.003 0.000 1.046 155 E HN 0.133 nan 8.360 nan 0.000 0.409 156 S N 4.001 119.704 115.700 0.004 0.000 2.537 156 S HA 0.573 5.043 4.470 0.000 0.000 0.301 156 S C -0.314 174.275 174.600 -0.019 0.000 1.092 156 S CA -0.779 57.417 58.200 -0.007 0.000 1.048 156 S CB 0.797 63.990 63.200 -0.011 0.000 1.053 156 S HN 0.557 nan 8.310 nan 0.000 0.501 157 I N -0.978 119.589 120.570 -0.006 0.000 2.934 157 I HA 0.850 5.020 4.170 0.000 0.000 0.306 157 I C -1.326 174.771 176.117 -0.032 0.000 1.110 157 I CA -1.133 60.161 61.300 -0.010 0.000 1.019 157 I CB 1.887 39.916 38.000 0.048 0.000 1.227 157 I HN 0.273 nan 8.210 nan 0.000 0.434 158 V N 4.721 124.597 119.914 -0.064 0.000 2.555 158 V HA 0.527 4.647 4.120 0.000 0.000 0.302 158 V C -0.331 175.819 176.094 0.094 0.000 1.038 158 V CA -0.386 61.881 62.300 -0.055 0.000 0.887 158 V CB 1.825 33.526 31.823 -0.204 0.000 0.991 158 V HN 0.529 nan 8.190 nan 0.000 0.434 159 I N 3.958 124.623 120.570 0.159 0.000 2.406 159 I HA 0.498 4.668 4.170 0.000 0.000 0.290 159 I C -0.148 176.126 176.117 0.262 0.000 0.999 159 I CA -0.082 61.359 61.300 0.236 0.000 1.124 159 I CB 1.773 39.963 38.000 0.317 0.000 1.289 159 I HN 0.585 nan 8.210 nan 0.000 0.441 160 E N 7.461 127.804 120.200 0.238 0.000 2.244 160 E HA 0.322 4.672 4.350 0.000 0.000 0.260 160 E C -2.503 174.292 176.600 0.326 0.000 0.884 160 E CA -1.862 54.670 56.400 0.219 0.000 0.777 160 E CB 2.115 31.903 29.700 0.147 0.000 1.197 160 E HN 0.239 nan 8.360 nan 0.000 0.416 161 P HA 0.141 nan 4.420 nan 0.000 0.256 161 P C -0.894 176.586 177.300 0.299 0.000 1.689 161 P CA -0.220 63.101 63.100 0.368 0.000 1.124 161 P CB 0.489 32.480 31.700 0.486 0.000 1.766 162 D N 1.793 122.349 120.400 0.260 0.000 2.388 162 D HA 0.082 4.722 4.640 0.000 0.000 0.254 162 D C 1.410 177.779 176.300 0.115 0.000 1.111 162 D CA -0.513 53.614 54.000 0.212 0.000 0.993 162 D CB 1.603 42.546 40.800 0.238 0.000 1.118 162 D HN 0.163 nan 8.370 nan 0.000 0.502 163 K N -0.191 120.252 120.400 0.071 0.000 2.089 163 K HA -0.184 4.136 4.320 0.000 0.000 0.210 163 K C 1.429 178.059 176.600 0.050 0.000 1.048 163 K CA 1.862 58.166 56.287 0.028 0.000 0.926 163 K CB -0.071 32.429 32.500 0.001 0.000 0.714 163 K HN 0.493 nan 8.250 nan 0.000 0.448 164 T N -2.442 112.154 114.554 0.071 0.000 3.100 164 T HA 0.336 4.686 4.350 0.000 0.000 0.253 164 T C 0.760 175.503 174.700 0.073 0.000 1.118 164 T CA 0.054 62.193 62.100 0.066 0.000 1.058 164 T CB 0.455 69.365 68.868 0.070 0.000 0.953 164 T HN 0.474 nan 8.240 nan 0.000 0.515 165 G N 1.008 109.863 108.800 0.092 0.000 2.347 165 G HA2 0.190 4.150 3.960 0.000 0.000 0.341 165 G HA3 0.190 4.150 3.960 0.000 0.000 0.341 165 G C -1.360 173.616 174.900 0.126 0.000 1.287 165 G CA -1.064 44.096 45.100 0.100 0.000 0.984 165 G HN 0.216 nan 8.290 nan 0.000 0.526 166 I N 1.338 121.983 120.570 0.126 0.000 2.533 166 I HA 0.264 4.434 4.170 0.000 0.000 0.284 166 I C 0.720 176.898 176.117 0.101 0.000 1.109 166 I CA 0.519 61.903 61.300 0.141 0.000 1.412 166 I CB 0.461 38.538 38.000 0.129 0.000 1.396 166 I HN 0.408 nan 8.210 nan 0.000 0.543 167 T N 7.472 122.094 114.554 0.114 0.000 2.756 167 T HA 0.466 4.816 4.350 0.000 0.000 0.290 167 T C 0.226 174.906 174.700 -0.033 0.000 0.985 167 T CA -0.456 61.662 62.100 0.031 0.000 0.955 167 T CB 0.994 69.919 68.868 0.095 0.000 0.930 167 T HN 0.158 nan 8.240 nan 0.000 0.451 168 I N 4.112 124.607 120.570 -0.125 0.000 2.365 168 I HA 0.279 4.449 4.170 0.000 0.000 0.291 168 I C 0.428 176.333 176.117 -0.353 0.000 1.004 168 I CA -0.627 60.598 61.300 -0.126 0.000 1.311 168 I CB 0.646 38.608 38.000 -0.063 0.000 1.401 168 I HN 0.557 nan 8.210 nan 0.000 0.491 169 H N 5.913 124.985 119.070 0.003 0.000 2.511 169 H HA 0.427 4.983 4.556 0.000 0.000 0.328 169 H C -0.111 175.176 175.328 -0.069 0.000 1.044 169 H CA -0.628 55.399 56.048 -0.033 0.000 1.212 169 H CB 2.068 31.744 29.762 -0.144 0.000 1.428 169 H HN 0.347 nan 8.280 nan 0.000 0.483 170 R N 2.039 122.577 120.500 0.064 0.000 2.536 170 R HA 0.144 4.484 4.340 0.000 0.000 0.279 170 R C 0.065 176.389 176.300 0.041 0.000 1.001 170 R CA -0.755 55.364 56.100 0.033 0.000 1.027 170 R CB 1.024 31.339 30.300 0.025 0.000 1.096 170 R HN 0.706 nan 8.270 nan 0.000 0.502 171 K N 1.047 121.460 120.400 0.021 0.000 4.430 171 K HA -0.198 4.122 4.320 0.000 0.000 0.283 171 K C 0.231 176.856 176.600 0.042 0.000 0.845 171 K CA 1.041 57.344 56.287 0.027 0.000 0.819 171 K CB -1.326 31.195 32.500 0.035 0.000 1.735 171 K HN 0.819 nan 8.250 nan 0.000 0.429 172 T N -2.018 112.537 114.554 0.003 0.000 2.849 172 T HA 0.478 4.828 4.350 0.000 0.000 0.276 172 T C 1.593 176.348 174.700 0.092 0.000 0.971 172 T CA -0.440 61.678 62.100 0.029 0.000 0.949 172 T CB 0.777 69.498 68.868 -0.245 0.000 1.093 172 T HN 0.430 nan 8.240 nan 0.000 0.545 173 I N -2.104 118.578 120.570 0.186 0.000 3.334 173 I HA 0.366 4.536 4.170 0.000 0.000 0.282 173 I C 1.370 177.516 176.117 0.048 0.000 1.313 173 I CA 0.057 61.420 61.300 0.104 0.000 1.396 173 I CB -1.296 36.769 38.000 0.110 0.000 1.054 173 I HN 1.004 nan 8.210 nan 0.000 0.495 174 G N 1.387 110.217 108.800 0.050 0.000 2.314 174 G HA2 -0.164 3.796 3.960 0.000 0.000 0.292 174 G HA3 -0.164 3.796 3.960 0.000 0.000 0.292 174 G C -0.228 174.677 174.900 0.010 0.000 1.059 174 G CA 0.281 45.403 45.100 0.037 0.000 0.982 174 G HN 0.433 nan 8.290 nan 0.000 0.505 175 V N 0.867 120.769 119.914 -0.020 0.000 2.932 175 V HA 0.868 4.988 4.120 0.000 0.000 0.307 175 V C 0.028 176.060 176.094 -0.103 0.000 1.147 175 V CA -0.596 61.589 62.300 -0.192 0.000 0.951 175 V CB 2.369 33.860 31.823 -0.553 0.000 1.031 175 V HN 0.638 nan 8.190 nan 0.000 0.426 176 M N 3.589 123.130 119.600 -0.097 0.000 2.307 176 M HA 0.455 4.935 4.480 0.000 0.000 0.279 176 M C -0.138 176.202 176.300 0.067 0.000 1.080 176 M CA -0.128 55.223 55.300 0.084 0.000 0.964 176 M CB 2.326 34.919 32.600 -0.012 0.000 1.825 176 M HN 0.966 nan 8.290 nan 0.000 0.489 177 T N 1.516 116.188 114.554 0.197 0.000 1.944 177 T HA 0.580 4.930 4.350 0.000 0.000 0.177 177 T C 0.230 175.157 174.700 0.379 0.000 0.694 177 T CA -0.135 62.088 62.100 0.204 0.000 1.337 177 T CB 0.253 69.230 68.868 0.182 0.000 3.196 177 T HN 0.706 nan 8.240 nan 0.000 0.405 178 N N 0.098 119.005 118.700 0.343 0.000 3.061 178 N HA 0.578 5.318 4.740 0.000 0.000 0.346 178 N C -0.948 174.744 175.510 0.303 0.000 1.392 178 N CA -0.892 52.354 53.050 0.327 0.000 0.762 178 N CB 0.732 39.387 38.487 0.280 0.000 1.367 178 N HN 0.437 nan 8.380 nan 0.000 0.607 179 S N 1.514 117.348 115.700 0.223 0.000 2.563 179 S HA 0.113 4.583 4.470 0.000 0.000 0.284 179 S C -2.094 172.534 174.600 0.046 0.000 1.331 179 S CA -0.494 57.773 58.200 0.111 0.000 1.047 179 S CB 0.286 63.567 63.200 0.134 0.000 0.859 179 S HN 0.325 nan 8.310 nan 0.000 0.514 180 P HA 0.334 nan 4.420 nan 0.000 0.338 180 P C 0.318 177.418 177.300 -0.332 0.000 1.308 180 P CA -0.566 62.080 63.100 -0.757 0.000 0.753 180 P CB -0.007 31.060 31.700 -1.055 0.000 1.579 181 G N -1.778 106.724 108.800 -0.496 0.000 2.664 181 G HA2 -0.091 3.869 3.960 0.000 0.000 0.242 181 G HA3 -0.091 3.869 3.960 0.000 0.000 0.242 181 G C 0.187 175.167 174.900 0.133 0.000 1.225 181 G CA -0.008 45.092 45.100 -0.000 0.000 0.849 181 G HN 0.456 nan 8.290 nan 0.000 0.581 182 Y N -0.082 120.239 120.300 0.035 0.000 2.242 182 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 182 Y C 2.670 178.468 175.900 -0.170 0.000 1.137 182 Y CA 2.332 60.382 58.100 -0.084 0.000 1.181 182 Y CB 0.033 38.284 38.460 -0.349 0.000 0.989 182 Y HN 0.666 nan 8.280 nan 0.000 0.527 183 E N -0.567 119.493 120.200 -0.234 0.000 2.106 183 E HA -0.246 4.105 4.350 0.000 0.000 0.192 183 E C 1.945 178.424 176.600 -0.202 0.000 0.984 183 E CA 1.591 57.874 56.400 -0.195 0.000 0.806 183 E CB -0.700 29.036 29.700 0.060 0.000 0.750 183 E HN 0.614 nan 8.360 nan 0.000 0.458 184 W N 0.582 121.704 121.300 -0.296 0.000 2.338 184 W HA -0.222 4.438 4.660 0.000 0.000 0.304 184 W C 2.116 178.361 176.519 -0.456 0.000 1.212 184 W CA 2.190 59.326 57.345 -0.349 0.000 1.264 184 W CB -0.159 29.062 29.460 -0.398 0.000 1.142 184 W HN 0.248 nan 8.180 nan 0.000 0.512 185 H N -0.816 118.076 119.070 -0.296 0.000 2.363 185 H HA -0.137 4.419 4.556 0.000 0.000 0.301 185 H C 2.067 176.968 175.328 -0.712 0.000 1.074 185 H CA 1.794 57.421 56.048 -0.703 0.000 1.354 185 H CB -0.780 27.977 29.762 -1.675 0.000 1.397 185 H HN 0.349 nan 8.280 nan 0.000 0.516 186 Q N 0.502 119.951 119.800 -0.586 0.000 2.096 186 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 186 Q C 1.940 177.771 176.000 -0.283 0.000 0.982 186 Q CA 2.046 57.600 55.803 -0.415 0.000 0.850 186 Q CB 0.170 28.599 28.738 -0.515 0.000 0.901 186 Q HN 0.305 nan 8.270 nan 0.000 0.422 187 T N 0.401 114.738 114.554 -0.362 0.000 2.821 187 T HA -0.134 4.216 4.350 0.000 0.000 0.267 187 T C 1.451 175.922 174.700 -0.381 0.000 1.046 187 T CA 1.238 63.132 62.100 -0.343 0.000 1.139 187 T CB -0.334 68.295 68.868 -0.398 0.000 0.871 187 T HN 0.429 nan 8.240 nan 0.000 0.454 188 N N 0.761 119.129 118.700 -0.554 0.000 2.223 188 N HA -0.047 4.693 4.740 0.000 0.000 0.185 188 N C 1.873 177.375 175.510 -0.013 0.000 1.016 188 N CA 0.642 53.426 53.050 -0.442 0.000 0.863 188 N CB -0.162 37.909 38.487 -0.693 0.000 0.983 188 N HN 0.338 nan 8.380 nan 0.000 0.429 189 L N 0.916 122.161 121.223 0.037 0.000 2.089 189 L HA -0.227 4.114 4.340 0.000 0.000 0.213 189 L C 2.428 179.438 176.870 0.233 0.000 1.079 189 L CA 1.429 56.413 54.840 0.239 0.000 0.758 189 L CB -0.394 41.743 42.059 0.129 0.000 0.891 189 L HN 0.226 nan 8.230 nan 0.000 0.433 190 R N -0.141 120.389 120.500 0.051 0.000 2.148 190 R HA -0.066 4.274 4.340 0.000 0.000 0.227 190 R C 2.196 178.467 176.300 -0.049 0.000 1.103 190 R CA 1.055 57.161 56.100 0.009 0.000 0.983 190 R CB -0.433 29.833 30.300 -0.056 0.000 0.874 190 R HN 0.326 nan 8.270 nan 0.000 0.451 191 A N -0.142 122.593 122.820 -0.143 0.000 2.239 191 A HA -0.069 4.251 4.320 0.000 0.000 0.209 191 A C 0.600 177.827 177.584 -0.594 0.000 1.171 191 A CA 0.741 52.542 52.037 -0.394 0.000 0.768 191 A CB -0.158 18.509 19.000 -0.555 0.000 0.790 191 A HN 0.383 nan 8.150 nan 0.000 0.478 192 Y N -1.005 119.281 120.300 -0.022 0.000 2.675 192 Y HA 0.215 4.765 4.550 0.000 0.000 0.248 192 Y C 1.583 177.418 175.900 -0.109 0.000 1.161 192 Y CA -0.441 57.580 58.100 -0.132 0.000 1.203 192 Y CB 0.147 38.455 38.460 -0.253 0.000 1.262 192 Y HN 0.411 nan 8.280 nan 0.000 0.544 193 I N -2.406 118.271 120.570 0.180 0.000 2.700 193 I HA -0.044 4.126 4.170 0.000 0.000 0.261 193 I C 1.798 178.010 176.117 0.158 0.000 1.219 193 I CA 1.713 63.166 61.300 0.255 0.000 1.463 193 I CB -0.344 37.760 38.000 0.173 0.000 1.092 193 I HN 0.240 nan 8.210 nan 0.000 0.452 194 G N 1.406 110.234 108.800 0.047 0.000 2.920 194 G HA2 0.131 4.091 3.960 0.000 0.000 0.208 194 G HA3 0.131 4.091 3.960 0.000 0.000 0.208 194 G C 0.658 175.558 174.900 0.000 0.000 1.159 194 G CA -0.070 45.042 45.100 0.020 0.000 0.784 194 G HN 0.263 nan 8.290 nan 0.000 0.535 195 V N 2.454 122.338 119.914 -0.050 0.000 2.356 195 V HA 0.418 4.538 4.120 0.000 0.000 0.258 195 V C 0.593 176.699 176.094 0.019 0.000 1.065 195 V CA 0.150 62.387 62.300 -0.105 0.000 0.935 195 V CB 0.063 31.637 31.823 -0.415 0.000 1.061 195 V HN 0.401 nan 8.190 nan 0.000 0.484 196 T N 2.931 117.473 114.554 -0.020 0.000 2.887 196 T HA 0.540 4.890 4.350 0.000 0.000 0.292 196 T C -2.287 172.285 174.700 -0.213 0.000 1.087 196 T CA -2.034 59.938 62.100 -0.213 0.000 1.009 196 T CB 2.332 71.115 68.868 -0.142 0.000 1.203 196 T HN 0.258 nan 8.240 nan 0.000 0.518 197 P HA 0.083 nan 4.420 nan 0.000 0.226 197 P C -0.232 176.989 177.300 -0.132 0.000 1.153 197 P CA 0.415 63.377 63.100 -0.230 0.000 0.777 197 P CB -0.281 31.264 31.700 -0.259 0.000 0.794 198 N N 0.905 119.535 118.700 -0.116 0.000 2.472 198 N HA 0.215 4.955 4.740 0.000 0.000 0.277 198 N C -2.471 173.010 175.510 -0.048 0.000 1.081 198 N CA -1.643 51.368 53.050 -0.066 0.000 0.973 198 N CB -0.062 38.396 38.487 -0.048 0.000 1.105 198 N HN 0.052 nan 8.380 nan 0.000 0.470 199 P HA 0.093 nan 4.420 nan 0.000 0.269 199 P C -2.365 174.915 177.300 -0.034 0.000 1.209 199 P CA -0.844 62.234 63.100 -0.037 0.000 0.776 199 P CB -0.192 31.487 31.700 -0.035 0.000 0.876 200 P HA 0.129 nan 4.420 nan 0.000 0.274 200 P C -0.465 176.814 177.300 -0.036 0.000 1.237 200 P CA -0.205 62.873 63.100 -0.036 0.000 0.793 200 P CB 0.790 32.464 31.700 -0.044 0.000 0.977 201 Q N 0.630 120.412 119.800 -0.031 0.000 2.299 201 Q HA 0.158 4.498 4.340 0.000 0.000 0.246 201 Q C -0.194 175.785 176.000 -0.033 0.000 0.935 201 Q CA -0.501 55.285 55.803 -0.028 0.000 0.887 201 Q CB 0.471 29.197 28.738 -0.021 0.000 1.223 201 Q HN 0.418 nan 8.270 nan 0.000 0.439 202 D N 1.802 122.183 120.400 -0.032 0.000 2.419 202 D HA 0.134 4.774 4.640 0.000 0.000 0.236 202 D C 0.298 176.580 176.300 -0.029 0.000 1.165 202 D CA 0.514 54.494 54.000 -0.034 0.000 0.882 202 D CB 0.441 41.224 40.800 -0.027 0.000 1.201 202 D HN 0.430 nan 8.370 nan 0.000 0.443 203 I N -3.530 117.021 120.570 -0.031 0.000 3.457 203 I HA 0.554 4.724 4.170 0.000 0.000 0.307 203 I C -0.828 175.276 176.117 -0.022 0.000 1.138 203 I CA -1.136 60.148 61.300 -0.025 0.000 0.974 203 I CB 1.899 39.882 38.000 -0.028 0.000 1.324 203 I HN 0.034 nan 8.210 nan 0.000 0.485 204 M N 2.091 121.681 119.600 -0.017 0.000 2.530 204 M HA 0.524 5.004 4.480 0.000 0.000 0.307 204 M C -1.349 174.944 176.300 -0.012 0.000 1.161 204 M CA -0.457 54.835 55.300 -0.013 0.000 0.903 204 M CB 2.422 35.016 32.600 -0.010 0.000 1.711 204 M HN 0.582 nan 8.290 nan 0.000 0.451 205 M N 1.256 120.850 119.600 -0.010 0.000 2.134 205 M HA 0.476 4.956 4.480 0.000 0.000 0.310 205 M C 0.705 177.002 176.300 -0.005 0.000 0.966 205 M CA -0.018 55.278 55.300 -0.008 0.000 0.922 205 M CB 1.923 34.518 32.600 -0.008 0.000 1.537 205 M HN 1.036 nan 8.290 nan 0.000 0.424 206 G N 2.654 111.451 108.800 -0.005 0.000 2.672 206 G HA2 -0.312 3.648 3.960 0.000 0.000 0.324 206 G HA3 -0.312 3.648 3.960 0.000 0.000 0.324 206 G C 0.340 175.238 174.900 -0.003 0.000 1.286 206 G CA 0.684 45.782 45.100 -0.003 0.000 1.004 206 G HN 0.724 nan 8.290 nan 0.000 0.548 207 D N 0.677 121.076 120.400 -0.002 0.000 2.363 207 D HA 0.082 4.722 4.640 0.000 0.000 0.220 207 D C 1.311 177.611 176.300 -0.001 0.000 0.994 207 D CA 0.304 54.303 54.000 -0.001 0.000 0.890 207 D CB 0.005 40.805 40.800 0.000 0.000 0.906 207 D HN 0.269 nan 8.370 nan 0.000 0.530 208 L N 2.105 123.327 121.223 -0.001 0.000 2.325 208 L HA 0.032 4.372 4.340 0.000 0.000 0.284 208 L C -0.139 176.728 176.870 -0.005 0.000 1.089 208 L CA -0.363 54.477 54.840 -0.001 0.000 0.836 208 L CB 0.462 42.522 42.059 -0.000 0.000 1.184 208 L HN -0.149 nan 8.230 nan 0.000 0.444 209 D N 4.531 124.927 120.400 -0.007 0.000 6.738 209 D HA -0.206 4.434 4.640 0.000 0.000 0.176 209 D C -0.689 175.605 176.300 -0.009 0.000 1.109 209 D CA 1.215 55.210 54.000 -0.008 0.000 0.936 209 D CB -0.076 40.722 40.800 -0.003 0.000 1.412 209 D HN 0.297 nan 8.370 nan 0.000 0.801 210 L N 1.951 123.161 121.223 -0.021 0.000 2.381 210 L HA 0.521 4.861 4.340 0.000 0.000 0.274 210 L C 0.522 177.360 176.870 -0.053 0.000 0.988 210 L CA -0.481 54.337 54.840 -0.037 0.000 0.824 210 L CB 2.389 44.420 42.059 -0.046 0.000 1.263 210 L HN 0.147 nan 8.230 nan 0.000 0.410 211 T N 2.054 116.569 114.554 -0.066 0.000 2.883 211 T HA 0.677 5.027 4.350 0.000 0.000 0.301 211 T C -2.631 171.995 174.700 -0.124 0.000 1.158 211 T CA -1.174 60.885 62.100 -0.069 0.000 1.007 211 T CB 1.935 70.785 68.868 -0.030 0.000 1.186 211 T HN 0.317 nan 8.240 nan 0.000 0.499 212 P HA 0.318 nan 4.420 nan 0.000 0.272 212 P C 0.387 177.616 177.300 -0.118 0.000 1.230 212 P CA -0.448 62.529 63.100 -0.205 0.000 0.788 212 P CB 0.242 31.873 31.700 -0.116 0.000 0.949 213 F N -0.136 119.811 119.950 -0.006 0.000 2.171 213 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 213 F C 1.869 177.663 175.800 -0.009 0.000 1.090 213 F CA 1.703 59.700 58.000 -0.006 0.000 1.293 213 F CB -1.100 37.898 39.000 -0.004 0.000 1.013 213 F HN 0.513 nan 8.300 nan 0.000 0.486 214 G N -2.000 106.896 108.800 0.160 0.000 3.349 214 G HA2 0.331 4.291 3.960 0.000 0.000 0.155 214 G HA3 0.331 4.291 3.960 0.000 0.000 0.155 214 G C -0.791 174.132 174.900 0.039 0.000 1.219 214 G CA -0.483 44.671 45.100 0.090 0.000 1.356 214 G HN -0.105 nan 8.290 nan 0.000 0.687 215 Q N -0.432 119.384 119.800 0.025 0.000 2.418 215 Q HA 0.585 4.925 4.340 0.000 0.000 0.276 215 Q C 0.613 176.612 176.000 -0.001 0.000 1.081 215 Q CA -0.140 55.662 55.803 -0.002 0.000 0.864 215 Q CB 1.596 30.322 28.738 -0.021 0.000 1.384 215 Q HN 1.848 nan 8.270 nan 0.000 0.467 216 G N -0.168 108.621 108.800 -0.019 0.000 2.176 216 G HA2 -0.303 3.657 3.960 0.000 0.000 0.232 216 G HA3 -0.303 3.657 3.960 0.000 0.000 0.232 216 G C 0.823 175.727 174.900 0.007 0.000 0.986 216 G CA 0.693 45.785 45.100 -0.012 0.000 0.643 216 G HN 0.708 nan 8.290 nan 0.000 0.522 217 A N 0.649 123.464 122.820 -0.009 0.000 2.070 217 A HA 0.368 4.688 4.320 0.000 0.000 0.220 217 A C 2.678 180.255 177.584 -0.012 0.000 1.159 217 A CA 2.066 54.092 52.037 -0.017 0.000 0.656 217 A CB -0.823 18.143 19.000 -0.056 0.000 0.800 217 A HN 1.648 nan 8.150 nan 0.000 0.453 218 G N -0.500 108.291 108.800 -0.014 0.000 2.501 218 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 218 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 218 G C 1.199 176.108 174.900 0.014 0.000 1.114 218 G CA 1.009 46.100 45.100 -0.015 0.000 0.757 218 G HN 0.711 nan 8.290 nan 0.000 0.559 219 G N -0.271 108.564 108.800 0.057 0.000 2.985 219 G HA2 0.259 4.219 3.960 0.000 0.000 0.209 219 G HA3 0.259 4.219 3.960 0.000 0.000 0.209 219 G C 0.514 175.442 174.900 0.046 0.000 1.165 219 G CA -0.480 44.685 45.100 0.109 0.000 0.776 219 G HN 0.356 nan 8.290 nan 0.000 0.541 220 L N 1.217 122.453 121.223 0.022 0.000 2.601 220 L HA 0.408 4.748 4.340 0.000 0.000 0.277 220 L C 1.349 178.225 176.870 0.011 0.000 1.219 220 L CA 1.623 56.470 54.840 0.012 0.000 0.915 220 L CB 0.343 42.399 42.059 -0.005 0.000 1.160 220 L HN 0.364 nan 8.230 nan 0.000 0.494 221 G N 3.494 112.308 108.800 0.024 0.000 2.307 221 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 221 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 221 G C 0.225 175.165 174.900 0.066 0.000 1.005 221 G CA -0.023 45.114 45.100 0.063 0.000 0.634 221 G HN 0.652 nan 8.290 nan 0.000 0.496 222 L N 3.455 124.650 121.223 -0.048 0.000 2.499 222 L HA 0.329 4.669 4.340 0.000 0.000 0.273 222 L C -1.138 175.658 176.870 -0.123 0.000 1.195 222 L CA -0.866 53.857 54.840 -0.195 0.000 0.882 222 L CB 0.691 42.613 42.059 -0.228 0.000 1.133 222 L HN 0.156 nan 8.230 nan 0.000 0.483 223 P HA 0.217 nan 4.420 nan 0.000 0.279 223 P C 0.008 177.229 177.300 -0.133 0.000 1.252 223 P CA -0.416 62.618 63.100 -0.110 0.000 0.811 223 P CB 1.218 32.857 31.700 -0.101 0.000 1.035 224 G N 0.217 108.941 108.800 -0.126 0.000 3.228 224 G HA2 0.095 4.055 3.960 0.000 0.000 0.245 224 G HA3 0.095 4.055 3.960 0.000 0.000 0.245 224 G C 0.049 174.738 174.900 -0.352 0.000 1.051 224 G CA -0.136 44.854 45.100 -0.183 0.000 0.809 224 G HN 0.641 nan 8.290 nan 0.000 0.531 225 D N -1.056 119.180 120.400 -0.273 0.000 2.411 225 D HA 0.341 4.981 4.640 0.000 0.000 0.251 225 D C 0.108 176.170 176.300 -0.398 0.000 1.201 225 D CA -0.762 53.054 54.000 -0.306 0.000 0.996 225 D CB 0.596 41.344 40.800 -0.086 0.000 1.101 225 D HN -0.055 nan 8.370 nan 0.000 0.504 226 F N -1.038 118.941 119.950 0.049 0.000 2.639 226 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 226 F C 0.901 176.737 175.800 0.059 0.000 1.109 226 F CA -0.485 57.547 58.000 0.053 0.000 1.335 226 F CB -0.521 38.511 39.000 0.053 0.000 1.014 226 F HN 0.306 nan 8.300 nan 0.000 0.537 227 T N -1.796 112.855 114.554 0.161 0.000 2.906 227 T HA 0.011 4.361 4.350 0.000 0.000 0.320 227 T C -1.602 173.195 174.700 0.161 0.000 1.088 227 T CA -1.210 60.972 62.100 0.138 0.000 1.120 227 T CB 0.932 69.856 68.868 0.093 0.000 1.000 227 T HN -0.101 nan 8.240 nan 0.000 0.550 228 P HA -0.119 nan 4.420 nan 0.000 0.217 228 P C 1.965 179.446 177.300 0.302 0.000 1.150 228 P CA 1.404 64.638 63.100 0.225 0.000 0.832 228 P CB -0.197 31.643 31.700 0.233 0.000 0.787 229 S N -0.197 115.676 115.700 0.289 0.000 2.368 229 S HA -0.112 4.358 4.470 0.000 0.000 0.225 229 S C 2.157 176.922 174.600 0.274 0.000 1.030 229 S CA 1.249 59.675 58.200 0.376 0.000 0.999 229 S CB -1.529 61.820 63.200 0.249 0.000 0.844 229 S HN 0.128 nan 8.310 nan 0.000 0.459 230 A N 2.387 125.294 122.820 0.145 0.000 1.929 230 A HA 0.063 4.383 4.320 0.000 0.000 0.216 230 A C 2.383 179.988 177.584 0.036 0.000 1.176 230 A CA 1.000 53.055 52.037 0.030 0.000 0.628 230 A CB -0.520 18.461 19.000 -0.030 0.000 0.816 230 A HN 0.531 nan 8.150 nan 0.000 0.444 231 R N -1.910 118.651 120.500 0.102 0.000 2.096 231 R HA -0.101 4.239 4.340 0.000 0.000 0.235 231 R C 1.954 178.307 176.300 0.089 0.000 1.127 231 R CA 1.493 57.652 56.100 0.098 0.000 0.968 231 R CB -0.508 29.882 30.300 0.150 0.000 0.861 231 R HN 0.556 nan 8.270 nan 0.000 0.440 232 F N 1.299 121.245 119.950 -0.006 0.000 2.095 232 F HA -0.217 4.311 4.527 0.000 0.000 0.298 232 F C 1.928 177.707 175.800 -0.035 0.000 1.104 232 F CA 1.278 59.249 58.000 -0.049 0.000 1.232 232 F CB -0.124 38.811 39.000 -0.110 0.000 0.987 232 F HN -0.098 nan 8.300 nan 0.000 0.475 233 L N 0.576 121.953 121.223 0.257 0.000 2.017 233 L HA -0.173 4.167 4.340 0.000 0.000 0.208 233 L C 2.522 179.349 176.870 -0.071 0.000 1.073 233 L CA 1.672 56.579 54.840 0.112 0.000 0.745 233 L CB -1.247 40.706 42.059 -0.176 0.000 0.894 233 L HN 0.120 nan 8.230 nan 0.000 0.432 234 R N -1.293 119.097 120.500 -0.184 0.000 2.066 234 R HA -0.099 4.241 4.340 0.000 0.000 0.232 234 R C 2.125 178.282 176.300 -0.239 0.000 1.131 234 R CA 1.394 57.275 56.100 -0.366 0.000 0.955 234 R CB -0.582 29.592 30.300 -0.211 0.000 0.851 234 R HN 0.229 nan 8.270 nan 0.000 0.432 235 V N 1.210 121.057 119.914 -0.112 0.000 2.343 235 V HA -0.236 3.884 4.120 0.000 0.000 0.247 235 V C 2.504 178.514 176.094 -0.138 0.000 1.051 235 V CA 1.934 64.184 62.300 -0.085 0.000 1.036 235 V CB -0.786 30.948 31.823 -0.149 0.000 0.654 235 V HN 0.383 nan 8.190 nan 0.000 0.451 236 A N -0.918 121.753 122.820 -0.249 0.000 1.858 236 A HA -0.213 4.107 4.320 0.000 0.000 0.216 236 A C 2.098 179.525 177.584 -0.262 0.000 1.190 236 A CA 1.872 53.740 52.037 -0.282 0.000 0.617 236 A CB -0.823 18.005 19.000 -0.286 0.000 0.827 236 A HN 0.528 nan 8.150 nan 0.000 0.443 237 Y N -1.756 118.449 120.300 -0.158 0.000 2.181 237 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 237 Y C 2.278 178.321 175.900 0.239 0.000 1.146 237 Y CA 1.559 59.611 58.100 -0.080 0.000 1.164 237 Y CB -0.368 37.881 38.460 -0.352 0.000 0.982 237 Y HN 0.504 nan 8.280 nan 0.000 0.515 238 W N -0.061 121.352 121.300 0.187 0.000 2.584 238 W HA -0.065 4.595 4.660 0.000 0.000 0.264 238 W C 2.420 178.973 176.519 0.057 0.000 1.264 238 W CA 0.189 57.624 57.345 0.149 0.000 1.306 238 W CB 0.017 29.542 29.460 0.108 0.000 1.110 238 W HN -0.068 nan 8.180 nan 0.000 0.606 239 K N 1.956 122.474 120.400 0.197 0.000 2.057 239 K HA -0.219 4.101 4.320 0.000 0.000 0.206 239 K C 2.049 178.644 176.600 -0.008 0.000 1.050 239 K CA 1.487 57.808 56.287 0.057 0.000 0.935 239 K CB -0.233 32.245 32.500 -0.035 0.000 0.715 239 K HN -0.018 nan 8.250 nan 0.000 0.439 240 K N -0.388 119.946 120.400 -0.110 0.000 2.009 240 K HA -0.198 4.122 4.320 0.000 0.000 0.210 240 K C 1.690 178.124 176.600 -0.277 0.000 1.049 240 K CA 1.832 57.932 56.287 -0.312 0.000 0.929 240 K CB -0.192 31.930 32.500 -0.630 0.000 0.714 240 K HN 0.186 nan 8.250 nan 0.000 0.440 241 Y N 0.673 121.072 120.300 0.166 0.000 2.517 241 Y HA 0.051 4.601 4.550 -0.000 0.000 0.281 241 Y C 1.069 177.014 175.900 0.076 0.000 1.125 241 Y CA 0.712 58.901 58.100 0.148 0.000 1.283 241 Y CB 0.054 38.658 38.460 0.240 0.000 1.042 241 Y HN 0.104 nan 8.280 nan 0.000 0.547 242 T N -0.529 114.137 114.554 0.187 0.000 2.922 242 T HA 0.193 4.543 4.350 0.000 0.000 0.285 242 T C 0.079 174.809 174.700 0.050 0.000 1.005 242 T CA -0.802 61.348 62.100 0.083 0.000 1.061 242 T CB 1.001 69.896 68.868 0.045 0.000 1.007 242 T HN 0.156 nan 8.240 nan 0.000 0.502 243 E N 1.777 121.991 120.200 0.022 0.000 2.508 243 E HA -0.006 4.344 4.350 0.000 0.000 0.266 243 E C 0.240 176.843 176.600 0.005 0.000 1.010 243 E CA 0.187 56.594 56.400 0.012 0.000 0.955 243 E CB 0.447 30.144 29.700 -0.005 0.000 0.946 243 E HN 0.444 nan 8.360 nan 0.000 0.454 244 K N 1.163 121.564 120.400 0.001 0.000 2.412 244 K HA 0.100 4.420 4.320 0.000 0.000 0.281 244 K C -0.427 176.166 176.600 -0.013 0.000 1.027 244 K CA -0.119 56.164 56.287 -0.007 0.000 0.989 244 K CB 0.919 33.416 32.500 -0.006 0.000 0.935 244 K HN 0.491 nan 8.250 nan 0.000 0.475 245 A N 3.313 126.121 122.820 -0.020 0.000 2.440 245 A HA 0.049 4.369 4.320 0.000 0.000 0.251 245 A C 1.168 178.736 177.584 -0.027 0.000 1.089 245 A CA -0.137 51.882 52.037 -0.030 0.000 0.779 245 A CB 0.269 19.241 19.000 -0.047 0.000 1.022 245 A HN 0.860 nan 8.150 nan 0.000 0.492 246 K N 1.185 121.569 120.400 -0.027 0.000 2.365 246 K HA -0.018 4.302 4.320 0.000 0.000 0.197 246 K C 0.138 176.724 176.600 -0.024 0.000 1.042 246 K CA 1.225 57.499 56.287 -0.022 0.000 0.987 246 K CB -0.129 32.359 32.500 -0.019 0.000 0.779 246 K HN 0.817 nan 8.250 nan 0.000 0.484 247 N N -0.863 117.817 118.700 -0.034 0.000 3.378 247 N HA -0.041 4.699 4.740 0.000 0.000 0.294 247 N C 0.079 175.557 175.510 -0.053 0.000 1.544 247 N CA -0.755 52.275 53.050 -0.033 0.000 0.872 247 N CB 0.757 39.226 38.487 -0.029 0.000 1.670 247 N HN -0.033 nan 8.380 nan 0.000 0.551 248 E N -0.529 119.643 120.200 -0.048 0.000 2.031 248 E HA -0.129 4.221 4.350 0.000 0.000 0.193 248 E C 0.794 177.293 176.600 -0.169 0.000 0.994 248 E CA 2.176 58.533 56.400 -0.072 0.000 0.800 248 E CB -0.302 29.393 29.700 -0.008 0.000 0.752 248 E HN 0.633 nan 8.360 nan 0.000 0.447 249 T N 0.989 115.451 114.554 -0.152 0.000 2.720 249 T HA -0.162 4.188 4.350 0.000 0.000 0.268 249 T C 1.526 176.093 174.700 -0.221 0.000 1.037 249 T CA 1.484 63.453 62.100 -0.218 0.000 1.144 249 T CB -0.221 68.569 68.868 -0.130 0.000 0.864 249 T HN 0.272 nan 8.240 nan 0.000 0.444 250 E N 0.301 120.414 120.200 -0.145 0.000 2.204 250 E HA -0.052 4.298 4.350 0.000 0.000 0.194 250 E C 2.519 179.030 176.600 -0.148 0.000 0.989 250 E CA 0.723 57.052 56.400 -0.118 0.000 0.824 250 E CB -0.292 29.366 29.700 -0.070 0.000 0.756 250 E HN 0.561 nan 8.360 nan 0.000 0.477 251 G N 1.102 109.798 108.800 -0.174 0.000 2.421 251 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 251 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 251 G C 1.745 176.465 174.900 -0.300 0.000 1.171 251 G CA 0.655 45.646 45.100 -0.182 0.000 0.775 251 G HN 0.123 nan 8.290 nan 0.000 0.543 252 V N 0.838 120.471 119.914 -0.469 0.000 2.343 252 V HA -0.173 3.947 4.120 0.000 0.000 0.247 252 V C 3.130 178.766 176.094 -0.763 0.000 1.051 252 V CA 2.324 64.150 62.300 -0.789 0.000 1.036 252 V CB -0.816 30.384 31.823 -1.038 0.000 0.654 252 V HN 0.376 nan 8.190 nan 0.000 0.451 253 T N -0.082 114.203 114.554 -0.448 0.000 2.701 253 T HA -0.163 4.187 4.350 0.000 0.000 0.263 253 T C 1.748 176.358 174.700 -0.150 0.000 1.040 253 T CA 1.945 63.871 62.100 -0.291 0.000 1.147 253 T CB -0.436 68.346 68.868 -0.144 0.000 0.865 253 T HN 0.580 nan 8.240 nan 0.000 0.426 254 N N 0.782 119.446 118.700 -0.060 0.000 2.069 254 N HA -0.028 4.712 4.740 0.000 0.000 0.191 254 N C 1.866 177.390 175.510 0.023 0.000 1.031 254 N CA 0.882 53.959 53.050 0.045 0.000 0.852 254 N CB -0.302 38.187 38.487 0.004 0.000 1.018 254 N HN 0.233 nan 8.380 nan 0.000 0.423 255 L N -0.013 121.157 121.223 -0.088 0.000 2.042 255 L HA -0.183 4.157 4.340 0.000 0.000 0.210 255 L C 1.776 178.731 176.870 0.143 0.000 1.076 255 L CA 1.002 55.820 54.840 -0.036 0.000 0.749 255 L CB -0.344 41.621 42.059 -0.156 0.000 0.893 255 L HN 0.214 nan 8.230 nan 0.000 0.432 256 F N -1.183 118.689 119.950 -0.130 0.000 2.456 256 F HA -0.095 4.432 4.527 0.000 0.000 0.298 256 F C 2.664 178.380 175.800 -0.140 0.000 1.104 256 F CA 0.681 58.585 58.000 -0.160 0.000 1.435 256 F CB -0.945 37.915 39.000 -0.233 0.000 1.078 256 F HN 0.164 nan 8.300 nan 0.000 0.546 257 H N -0.346 118.809 119.070 0.141 0.000 2.363 257 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 257 H C 2.509 177.882 175.328 0.075 0.000 1.074 257 H CA 1.331 57.419 56.048 0.068 0.000 1.354 257 H CB -0.289 29.482 29.762 0.015 0.000 1.397 257 H HN 0.208 nan 8.280 nan 0.000 0.516 258 I N 0.537 121.236 120.570 0.214 0.000 2.202 258 I HA -0.246 3.924 4.170 0.000 0.000 0.242 258 I C 2.360 178.588 176.117 0.185 0.000 1.091 258 I CA 0.850 62.271 61.300 0.201 0.000 1.368 258 I CB -0.274 37.825 38.000 0.165 0.000 1.058 258 I HN 0.100 nan 8.210 nan 0.000 0.410 259 L N 0.597 121.902 121.223 0.137 0.000 2.265 259 L HA -0.200 4.140 4.340 0.000 0.000 0.215 259 L C 2.762 179.689 176.870 0.095 0.000 1.117 259 L CA 1.388 56.282 54.840 0.089 0.000 0.782 259 L CB -0.604 41.480 42.059 0.041 0.000 0.914 259 L HN 0.398 nan 8.230 nan 0.000 0.441 260 S N -0.470 115.297 115.700 0.111 0.000 2.419 260 S HA -0.189 4.281 4.470 0.000 0.000 0.235 260 S C 2.085 176.784 174.600 0.164 0.000 1.019 260 S CA 1.305 59.568 58.200 0.104 0.000 0.982 260 S CB -0.442 62.825 63.200 0.112 0.000 0.789 260 S HN 0.558 nan 8.310 nan 0.000 0.490 261 S N 0.817 116.643 115.700 0.211 0.000 2.603 261 S HA 0.071 4.541 4.470 0.000 0.000 0.229 261 S C 1.247 176.012 174.600 0.274 0.000 0.972 261 S CA 0.422 58.777 58.200 0.259 0.000 0.935 261 S CB -0.263 63.170 63.200 0.389 0.000 0.769 261 S HN 1.258 nan 8.310 nan 0.000 0.536 262 V N -2.170 117.906 119.914 0.270 0.000 3.276 262 V HA 0.463 4.583 4.120 0.000 0.000 0.319 262 V C -0.220 176.027 176.094 0.255 0.000 1.476 262 V CA -0.732 61.781 62.300 0.355 0.000 1.097 262 V CB -1.229 30.730 31.823 0.227 0.000 0.988 262 V HN 0.254 nan 8.190 nan 0.000 0.473 263 N N 1.885 120.687 118.700 0.169 0.000 2.483 263 N HA 0.373 5.113 4.740 0.000 0.000 0.264 263 N C -0.438 175.001 175.510 -0.119 0.000 1.197 263 N CA 0.009 53.077 53.050 0.029 0.000 0.927 263 N CB 0.479 38.983 38.487 0.027 0.000 1.065 263 N HN 0.572 nan 8.380 nan 0.000 0.461 264 I N 5.037 125.450 120.570 -0.263 0.000 2.328 264 I HA 0.323 4.493 4.170 0.000 0.000 0.287 264 I C -2.046 174.033 176.117 -0.064 0.000 1.012 264 I CA -2.223 58.776 61.300 -0.502 0.000 1.195 264 I CB 1.458 39.117 38.000 -0.569 0.000 1.350 264 I HN 0.390 nan 8.210 nan 0.000 0.464 265 P HA 0.056 nan 4.420 nan 0.000 0.269 265 P C -0.583 176.769 177.300 0.087 0.000 1.215 265 P CA -0.417 62.780 63.100 0.161 0.000 0.780 265 P CB 0.524 32.278 31.700 0.089 0.000 0.898 266 K N 1.541 121.962 120.400 0.035 0.000 2.453 266 K HA 0.241 4.561 4.320 0.000 0.000 0.280 266 K C 1.248 177.807 176.600 -0.067 0.000 1.045 266 K CA 1.288 57.457 56.287 -0.196 0.000 1.059 266 K CB -0.601 31.648 32.500 -0.419 0.000 0.901 266 K HN 0.821 nan 8.250 nan 0.000 0.475 267 G N 1.155 109.929 108.800 -0.044 0.000 2.259 267 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 267 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 267 G C 0.746 175.655 174.900 0.014 0.000 1.001 267 G CA 0.137 45.227 45.100 -0.016 0.000 0.627 267 G HN 0.557 nan 8.290 nan 0.000 0.501 268 V N -0.893 119.035 119.914 0.024 0.000 2.809 268 V HA 0.479 4.599 4.120 0.000 0.000 0.256 268 V C 0.995 177.133 176.094 0.074 0.000 1.080 268 V CA 1.266 63.605 62.300 0.065 0.000 1.102 268 V CB 0.097 31.986 31.823 0.110 0.000 0.705 268 V HN 0.687 nan 8.190 nan 0.000 0.475 269 V N 2.009 121.942 119.914 0.032 0.000 2.483 269 V HA 0.552 4.672 4.120 0.000 0.000 0.297 269 V C -0.399 175.708 176.094 0.021 0.000 1.027 269 V CA -0.478 61.846 62.300 0.042 0.000 0.855 269 V CB 1.601 33.441 31.823 0.029 0.000 0.995 269 V HN 0.329 nan 8.190 nan 0.000 0.424 270 L N 3.770 125.008 121.223 0.024 0.000 2.333 270 L HA 0.707 5.047 4.340 0.000 0.000 0.269 270 L C 0.674 177.549 176.870 0.008 0.000 1.010 270 L CA -0.527 54.319 54.840 0.009 0.000 0.818 270 L CB 2.671 44.736 42.059 0.009 0.000 1.306 270 L HN 0.787 nan 8.230 nan 0.000 0.430 271 T N -2.592 111.960 114.554 -0.004 0.000 2.824 271 T HA 0.175 4.525 4.350 0.000 0.000 0.277 271 T C 0.804 175.504 174.700 0.000 0.000 0.975 271 T CA -0.519 61.580 62.100 -0.002 0.000 0.966 271 T CB 0.725 69.586 68.868 -0.012 0.000 1.054 271 T HN 0.534 nan 8.240 nan 0.000 0.533 272 N N 0.300 119.001 118.700 0.002 0.000 2.258 272 N HA -0.098 4.642 4.740 0.000 0.000 0.187 272 N C 1.474 176.982 175.510 -0.004 0.000 1.012 272 N CA 1.221 54.271 53.050 -0.001 0.000 0.870 272 N CB -0.157 38.328 38.487 -0.003 0.000 0.977 272 N HN 0.716 nan 8.380 nan 0.000 0.434 273 E N -0.802 119.394 120.200 -0.005 0.000 2.476 273 E HA 0.128 4.478 4.350 0.000 0.000 0.191 273 E C 0.831 177.425 176.600 -0.010 0.000 1.064 273 E CA 0.184 56.580 56.400 -0.007 0.000 0.866 273 E CB 0.224 29.920 29.700 -0.006 0.000 0.952 273 E HN 0.403 nan 8.360 nan 0.000 0.492 274 G N 2.304 111.098 108.800 -0.010 0.000 2.148 274 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 274 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 274 G C 0.124 175.014 174.900 -0.017 0.000 0.981 274 G CA 0.193 45.287 45.100 -0.010 0.000 0.670 274 G HN 0.161 nan 8.290 nan 0.000 0.528 275 K N 0.757 121.141 120.400 -0.026 0.000 2.174 275 K HA 0.467 4.787 4.320 0.000 0.000 0.275 275 K C 0.628 177.208 176.600 -0.034 0.000 1.015 275 K CA 0.200 56.463 56.287 -0.041 0.000 0.933 275 K CB 1.173 33.632 32.500 -0.069 0.000 1.025 275 K HN 0.194 nan 8.250 nan 0.000 0.463 276 T N 0.665 115.205 114.554 -0.023 0.000 2.794 276 T HA 0.032 4.382 4.350 0.000 0.000 0.296 276 T C -0.549 174.175 174.700 0.039 0.000 0.949 276 T CA -0.550 61.557 62.100 0.012 0.000 1.101 276 T CB 0.464 69.338 68.868 0.009 0.000 0.905 276 T HN 0.437 nan 8.240 nan 0.000 0.516 277 D N 4.392 124.800 120.400 0.013 0.000 2.427 277 D HA 0.412 5.052 4.640 0.000 0.000 0.226 277 D C -0.927 175.356 176.300 -0.029 0.000 1.076 277 D CA -0.438 53.527 54.000 -0.058 0.000 0.849 277 D CB 0.178 40.943 40.800 -0.058 0.000 1.052 277 D HN 0.667 nan 8.370 nan 0.000 0.515 278 Y N -0.629 119.581 120.300 -0.150 0.000 2.615 278 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 278 Y C -0.672 175.159 175.900 -0.116 0.000 1.089 278 Y CA -1.247 56.746 58.100 -0.178 0.000 1.049 278 Y CB 0.751 39.039 38.460 -0.287 0.000 1.296 278 Y HN -0.017 nan 8.280 nan 0.000 0.470 279 T N 3.771 118.357 114.554 0.054 0.000 2.743 279 T HA 0.235 4.585 4.350 0.000 0.000 0.290 279 T C 1.393 176.176 174.700 0.137 0.000 0.908 279 T CA -0.091 62.010 62.100 0.003 0.000 1.092 279 T CB -0.349 68.538 68.868 0.032 0.000 0.882 279 T HN 0.657 nan 8.240 nan 0.000 0.531 280 I N 1.390 121.946 120.570 -0.022 0.000 2.439 280 I HA 0.120 4.290 4.170 0.000 0.000 0.251 280 I C 0.592 176.829 176.117 0.200 0.000 1.139 280 I CA 0.460 61.882 61.300 0.203 0.000 1.438 280 I CB -0.373 37.813 38.000 0.310 0.000 1.085 280 I HN 0.639 nan 8.210 nan 0.000 0.427 281 Y N -0.848 119.445 120.300 -0.012 0.000 2.689 281 Y HA 0.719 5.269 4.550 -0.000 0.000 0.333 281 Y C -1.250 174.591 175.900 -0.099 0.000 1.208 281 Y CA -1.487 56.542 58.100 -0.118 0.000 1.055 281 Y CB 0.940 39.245 38.460 -0.259 0.000 1.304 281 Y HN -0.222 nan 8.280 nan 0.000 0.455 282 T N 2.302 116.872 114.554 0.027 0.000 2.971 282 T HA 0.658 5.008 4.350 0.000 0.000 0.304 282 T C -1.237 173.483 174.700 0.035 0.000 1.038 282 T CA -0.630 61.348 62.100 -0.202 0.000 1.007 282 T CB 1.227 69.741 68.868 -0.589 0.000 1.055 282 T HN 0.986 nan 8.240 nan 0.000 0.451 283 S N 1.197 117.028 115.700 0.218 0.000 2.595 283 S HA 0.967 5.437 4.470 0.000 0.000 0.281 283 S C -1.024 173.739 174.600 0.271 0.000 1.117 283 S CA -1.051 57.333 58.200 0.306 0.000 0.873 283 S CB 2.166 65.508 63.200 0.237 0.000 1.108 283 S HN 1.138 nan 8.310 nan 0.000 0.477 284 A N 1.327 124.224 122.820 0.128 0.000 2.515 284 A HA 0.861 5.181 4.320 0.000 0.000 0.298 284 A C -1.082 176.556 177.584 0.090 0.000 1.059 284 A CA -0.832 51.232 52.037 0.045 0.000 0.698 284 A CB 1.458 20.362 19.000 -0.161 0.000 1.289 284 A HN 0.830 nan 8.150 nan 0.000 0.404 285 M N 0.644 120.361 119.600 0.194 0.000 2.591 285 M HA 0.576 5.056 4.480 0.000 0.000 0.306 285 M C -0.939 175.512 176.300 0.251 0.000 1.190 285 M CA -0.345 55.118 55.300 0.272 0.000 0.889 285 M CB 2.440 35.268 32.600 0.380 0.000 1.728 285 M HN 0.763 nan 8.290 nan 0.000 0.458 286 C N 1.255 120.690 119.300 0.224 0.000 2.431 286 C HA 0.806 5.266 4.460 0.000 0.000 0.321 286 C C 1.243 176.310 174.990 0.128 0.000 1.202 286 C CA -0.197 58.925 59.018 0.174 0.000 1.398 286 C CB 0.513 28.370 27.740 0.195 0.000 2.047 286 C HN 1.045 nan 8.230 nan 0.000 0.465 287 A N 3.512 126.393 122.820 0.101 0.000 1.877 287 A HA -0.117 4.203 4.320 0.000 0.000 0.216 287 A C 1.902 179.516 177.584 0.050 0.000 1.186 287 A CA 1.794 53.873 52.037 0.070 0.000 0.620 287 A CB -0.410 18.621 19.000 0.051 0.000 0.822 287 A HN 0.918 nan 8.150 nan 0.000 0.443 288 Q N 0.104 119.932 119.800 0.047 0.000 2.049 288 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 288 Q C 2.479 178.501 176.000 0.038 0.000 0.971 288 Q CA 2.083 57.906 55.803 0.034 0.000 0.833 288 Q CB -0.402 28.354 28.738 0.029 0.000 0.896 288 Q HN 0.802 nan 8.270 nan 0.000 0.434 289 S N -0.282 115.450 115.700 0.054 0.000 2.461 289 S HA -0.043 4.428 4.470 0.000 0.000 0.228 289 S C 0.547 175.171 174.600 0.041 0.000 1.005 289 S CA 0.564 58.794 58.200 0.050 0.000 0.942 289 S CB 0.000 63.244 63.200 0.072 0.000 0.776 289 S HN 0.261 nan 8.310 nan 0.000 0.514 290 K N 0.848 121.281 120.400 0.056 0.000 3.020 290 K HA -0.175 4.145 4.320 0.000 0.000 0.266 290 K C -0.819 175.802 176.600 0.035 0.000 1.067 290 K CA 0.964 57.287 56.287 0.060 0.000 0.780 290 K CB -2.565 29.964 32.500 0.047 0.000 1.220 290 K HN 0.719 nan 8.250 nan 0.000 0.483 291 N N -0.015 118.684 118.700 -0.001 0.000 2.529 291 N HA 0.304 5.044 4.740 0.000 0.000 0.278 291 N C -0.743 174.659 175.510 -0.180 0.000 1.146 291 N CA -0.573 52.372 53.050 -0.174 0.000 0.980 291 N CB 0.495 38.769 38.487 -0.355 0.000 1.124 291 N HN 0.165 nan 8.380 nan 0.000 0.458 292 Y N 2.040 122.113 120.300 -0.378 0.000 2.341 292 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 292 Y C -1.348 174.380 175.900 -0.287 0.000 0.965 292 Y CA -0.668 57.315 58.100 -0.194 0.000 1.108 292 Y CB 0.631 39.065 38.460 -0.045 0.000 1.180 292 Y HN 0.471 nan 8.280 nan 0.000 0.458 293 Y N 6.295 126.466 120.300 -0.215 0.000 2.485 293 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 293 Y C -0.950 174.993 175.900 0.072 0.000 0.998 293 Y CA -1.164 56.917 58.100 -0.032 0.000 1.059 293 Y CB 1.849 40.255 38.460 -0.090 0.000 1.234 293 Y HN 0.522 nan 8.280 nan 0.000 0.461 294 F N -0.019 120.020 119.950 0.148 0.000 2.688 294 F HA 0.743 5.270 4.527 0.000 0.000 0.308 294 F C -1.917 173.903 175.800 0.032 0.000 1.117 294 F CA -1.486 56.570 58.000 0.094 0.000 0.976 294 F CB 1.385 40.395 39.000 0.017 0.000 1.291 294 F HN 0.441 nan 8.300 nan 0.000 0.439 295 K N 2.767 123.093 120.400 -0.124 0.000 2.433 295 K HA 0.928 5.248 4.320 0.000 0.000 0.252 295 K C -1.975 174.555 176.600 -0.118 0.000 1.015 295 K CA -1.024 55.105 56.287 -0.264 0.000 0.860 295 K CB 2.937 35.275 32.500 -0.270 0.000 1.359 295 K HN 0.814 nan 8.250 nan 0.000 0.452 296 L N 0.019 121.161 121.223 -0.136 0.000 2.283 296 L HA 0.394 4.734 4.340 0.000 0.000 0.259 296 L C 0.692 177.560 176.870 -0.003 0.000 1.027 296 L CA -1.115 53.681 54.840 -0.074 0.000 0.828 296 L CB 0.850 42.834 42.059 -0.125 0.000 1.380 296 L HN 0.715 nan 8.230 nan 0.000 0.425 297 Y N 0.531 120.830 120.300 -0.002 0.000 2.151 297 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 297 Y C 1.623 177.522 175.900 -0.002 0.000 1.166 297 Y CA 2.066 60.184 58.100 0.030 0.000 1.163 297 Y CB 0.187 38.734 38.460 0.144 0.000 0.974 297 Y HN 0.574 nan 8.280 nan 0.000 0.511 298 D N -0.733 119.749 120.400 0.137 0.000 2.349 298 D HA 0.010 4.650 4.640 0.000 0.000 0.214 298 D C -0.244 176.049 176.300 -0.012 0.000 1.063 298 D CA 0.286 54.320 54.000 0.057 0.000 0.847 298 D CB -0.184 40.699 40.800 0.139 0.000 0.933 298 D HN 0.377 nan 8.370 nan 0.000 0.513 299 N N 0.574 119.249 118.700 -0.042 0.000 2.549 299 N HA 0.027 4.767 4.740 0.000 0.000 0.281 299 N C 0.649 176.088 175.510 -0.119 0.000 1.084 299 N CA -0.090 52.919 53.050 -0.068 0.000 0.862 299 N CB 1.276 39.733 38.487 -0.050 0.000 1.333 299 N HN -0.224 nan 8.380 nan 0.000 0.523 300 S N 3.026 118.656 115.700 -0.116 0.000 2.528 300 S HA 0.003 4.473 4.470 0.000 0.000 0.219 300 S C 0.853 175.385 174.600 -0.115 0.000 0.985 300 S CA -0.039 58.083 58.200 -0.130 0.000 0.914 300 S CB 0.072 63.201 63.200 -0.118 0.000 0.776 300 S HN 0.633 nan 8.310 nan 0.000 0.526 301 R N 1.200 121.636 120.500 -0.106 0.000 2.442 301 R HA 0.315 4.655 4.340 0.000 0.000 0.291 301 R C -0.653 175.559 176.300 -0.145 0.000 1.069 301 R CA -0.274 55.767 56.100 -0.098 0.000 1.022 301 R CB 0.194 30.446 30.300 -0.080 0.000 0.976 301 R HN 0.387 nan 8.270 nan 0.000 0.443 302 I N 3.073 123.584 120.570 -0.099 0.000 2.441 302 I HA 0.075 4.246 4.170 0.000 0.000 0.287 302 I C 0.293 176.316 176.117 -0.157 0.000 1.049 302 I CA 0.138 61.377 61.300 -0.102 0.000 1.381 302 I CB 1.655 39.682 38.000 0.044 0.000 1.409 302 I HN 0.600 nan 8.210 nan 0.000 0.523 303 S N 3.990 119.483 115.700 -0.345 0.000 2.638 303 S HA 0.848 5.318 4.470 0.000 0.000 0.298 303 S C -0.360 174.197 174.600 -0.072 0.000 1.111 303 S CA -0.603 57.430 58.200 -0.279 0.000 1.027 303 S CB 1.856 64.730 63.200 -0.543 0.000 1.064 303 S HN 0.734 nan 8.310 nan 0.000 0.525 304 A N 1.548 124.349 122.820 -0.033 0.000 2.475 304 A HA 0.826 5.146 4.320 0.000 0.000 0.301 304 A C -1.483 176.002 177.584 -0.165 0.000 1.059 304 A CA -0.580 51.388 52.037 -0.114 0.000 0.710 304 A CB 1.359 20.262 19.000 -0.162 0.000 1.288 304 A HN 0.593 nan 8.150 nan 0.000 0.408 305 V N 0.961 120.743 119.914 -0.220 0.000 2.638 305 V HA 0.620 4.740 4.120 0.000 0.000 0.306 305 V C 0.085 176.057 176.094 -0.204 0.000 1.052 305 V CA -0.500 61.618 62.300 -0.304 0.000 0.885 305 V CB 2.002 33.576 31.823 -0.415 0.000 0.999 305 V HN 0.983 nan 8.190 nan 0.000 0.424 306 S N 3.859 119.467 115.700 -0.154 0.000 2.422 306 S HA 0.345 4.815 4.470 0.000 0.000 0.308 306 S C 0.680 175.258 174.600 -0.037 0.000 1.097 306 S CA -0.547 57.602 58.200 -0.084 0.000 1.099 306 S CB 0.965 64.133 63.200 -0.053 0.000 0.976 306 S HN 0.700 nan 8.310 nan 0.000 0.471 307 L N 6.182 127.395 121.223 -0.016 0.000 2.017 307 L HA 0.023 4.363 4.340 0.000 0.000 0.208 307 L C 1.900 178.779 176.870 0.016 0.000 1.073 307 L CA 1.999 56.844 54.840 0.009 0.000 0.745 307 L CB -0.536 41.539 42.059 0.027 0.000 0.894 307 L HN 0.668 nan 8.230 nan 0.000 0.432 308 M N -0.314 119.295 119.600 0.015 0.000 2.549 308 M HA 0.014 4.494 4.480 0.000 0.000 0.260 308 M C 2.190 178.501 176.300 0.018 0.000 1.076 308 M CA 1.123 56.434 55.300 0.018 0.000 1.090 308 M CB -1.904 30.706 32.600 0.017 0.000 1.418 308 M HN 0.458 nan 8.290 nan 0.000 0.486 309 A N -0.477 122.354 122.820 0.018 0.000 2.119 309 A HA -0.022 4.298 4.320 0.000 0.000 0.217 309 A C 1.078 178.682 177.584 0.034 0.000 1.153 309 A CA 0.793 52.845 52.037 0.025 0.000 0.692 309 A CB -0.091 18.924 19.000 0.024 0.000 0.799 309 A HN 0.321 nan 8.150 nan 0.000 0.458 310 E N 0.123 120.344 120.200 0.036 0.000 2.239 310 E HA 0.139 4.489 4.350 0.000 0.000 0.261 310 E C -0.686 175.924 176.600 0.017 0.000 1.016 310 E CA -0.934 55.487 56.400 0.035 0.000 0.882 310 E CB 0.275 30.002 29.700 0.044 0.000 1.190 310 E HN 0.219 nan 8.360 nan 0.000 0.415 311 N N 1.840 120.546 118.700 0.009 0.000 2.400 311 N HA -0.001 4.739 4.740 0.000 0.000 0.267 311 N C 0.705 176.213 175.510 -0.003 0.000 1.208 311 N CA 0.133 53.185 53.050 0.004 0.000 0.951 311 N CB 0.086 38.573 38.487 -0.000 0.000 1.227 311 N HN 0.403 nan 8.380 nan 0.000 0.488 312 L N 2.735 123.960 121.223 0.003 0.000 2.456 312 L HA -0.080 4.260 4.340 0.000 0.000 0.224 312 L C 0.533 177.402 176.870 -0.001 0.000 1.148 312 L CA 0.774 55.614 54.840 0.000 0.000 0.825 312 L CB -0.195 41.876 42.059 0.020 0.000 0.937 312 L HN 0.467 nan 8.230 nan 0.000 0.450 313 N N -1.136 117.565 118.700 0.003 0.000 2.295 313 N HA 0.048 4.788 4.740 0.000 0.000 0.221 313 N C 0.196 175.707 175.510 0.002 0.000 1.129 313 N CA -0.187 52.865 53.050 0.004 0.000 0.836 313 N CB 0.417 38.908 38.487 0.006 0.000 1.040 313 N HN 0.023 nan 8.380 nan 0.000 0.494 314 S N 1.296 116.992 115.700 -0.007 0.000 2.558 314 S HA -0.059 4.411 4.470 0.000 0.000 0.287 314 S C 1.490 176.100 174.600 0.017 0.000 1.321 314 S CA -0.157 58.039 58.200 -0.007 0.000 1.048 314 S CB 0.590 63.772 63.200 -0.031 0.000 0.844 314 S HN 0.336 nan 8.310 nan 0.000 0.512 315 Q N 1.726 121.540 119.800 0.022 0.000 2.096 315 Q HA 0.041 4.381 4.340 0.000 0.000 0.197 315 Q C -0.330 175.741 176.000 0.119 0.000 0.964 315 Q CA 0.882 56.716 55.803 0.052 0.000 0.838 315 Q CB -0.240 28.510 28.738 0.020 0.000 0.906 315 Q HN 0.595 nan 8.270 nan 0.000 0.444 316 D N 1.327 121.761 120.400 0.057 0.000 2.175 316 D HA 0.250 4.890 4.640 0.000 0.000 0.248 316 D C -0.095 176.161 176.300 -0.074 0.000 1.047 316 D CA -0.641 53.389 54.000 0.050 0.000 0.883 316 D CB 1.592 42.392 40.800 -0.000 0.000 1.180 316 D HN -0.078 nan 8.370 nan 0.000 0.438 317 L N 1.960 123.078 121.223 -0.175 0.000 2.593 317 L HA -0.040 4.300 4.340 0.000 0.000 0.287 317 L C 0.225 176.962 176.870 -0.221 0.000 1.243 317 L CA 0.846 55.492 54.840 -0.325 0.000 0.890 317 L CB -0.151 41.710 42.059 -0.331 0.000 1.134 317 L HN 0.259 nan 8.230 nan 0.000 0.502 318 I N 2.328 122.760 120.570 -0.229 0.000 2.412 318 I HA 0.538 4.708 4.170 0.000 0.000 0.296 318 I C 0.201 176.149 176.117 -0.282 0.000 0.987 318 I CA -0.377 60.777 61.300 -0.245 0.000 1.180 318 I CB 1.782 39.667 38.000 -0.192 0.000 1.340 318 I HN 0.704 nan 8.210 nan 0.000 0.455 319 T N 1.400 115.688 114.554 -0.443 0.000 2.896 319 T HA 0.727 5.077 4.350 0.000 0.000 0.297 319 T C -0.929 173.401 174.700 -0.617 0.000 1.108 319 T CA -0.760 61.132 62.100 -0.347 0.000 1.004 319 T CB 1.637 70.377 68.868 -0.213 0.000 1.159 319 T HN 0.197 nan 8.240 nan 0.000 0.499 320 F N 0.655 120.584 119.950 -0.035 0.000 2.557 320 F HA 0.493 5.020 4.527 0.000 0.000 0.316 320 F C 0.236 176.076 175.800 0.067 0.000 1.141 320 F CA -0.976 57.045 58.000 0.036 0.000 0.922 320 F CB 2.039 41.086 39.000 0.078 0.000 1.194 320 F HN 0.478 nan 8.300 nan 0.000 0.443 321 E N 1.369 121.709 120.200 0.232 0.000 2.349 321 E HA 0.090 4.440 4.350 0.000 0.000 0.265 321 E C -0.812 176.038 176.600 0.415 0.000 1.064 321 E CA -0.468 56.051 56.400 0.199 0.000 0.886 321 E CB 0.738 30.507 29.700 0.115 0.000 1.036 321 E HN 0.389 nan 8.360 nan 0.000 0.413 322 W N 1.261 122.641 121.300 0.133 0.000 2.210 322 W HA 0.058 4.718 4.660 0.000 0.000 0.330 322 W C 0.601 177.235 176.519 0.193 0.000 1.334 322 W CA -0.232 57.242 57.345 0.215 0.000 1.227 322 W CB 0.042 29.609 29.460 0.179 0.000 1.178 322 W HN 0.259 nan 8.180 nan 0.000 0.560 323 D N 2.824 123.470 120.400 0.410 0.000 2.493 323 D HA 0.098 4.738 4.640 0.000 0.000 0.235 323 D C 0.745 177.165 176.300 0.200 0.000 1.117 323 D CA -0.420 53.728 54.000 0.246 0.000 0.930 323 D CB 0.130 41.033 40.800 0.172 0.000 1.010 323 D HN 0.322 nan 8.370 nan 0.000 0.514 324 R N 2.460 123.098 120.500 0.229 0.000 2.535 324 R HA 0.048 4.388 4.340 0.000 0.000 0.233 324 R C 0.365 176.745 176.300 0.132 0.000 1.202 324 R CA 0.060 56.284 56.100 0.207 0.000 1.205 324 R CB -0.014 30.443 30.300 0.262 0.000 1.153 324 R HN 0.092 nan 8.270 nan 0.000 0.512 325 K N 0.792 121.251 120.400 0.098 0.000 2.274 325 K HA 0.075 4.395 4.320 0.000 0.000 0.262 325 K C -0.953 175.668 176.600 0.034 0.000 0.961 325 K CA -0.736 55.589 56.287 0.064 0.000 0.833 325 K CB 1.488 34.023 32.500 0.059 0.000 1.102 325 K HN -0.131 nan 8.250 nan 0.000 0.436 326 Q N 2.902 122.714 119.800 0.018 0.000 2.275 326 Q HA -0.103 4.237 4.340 0.000 0.000 0.293 326 Q C -0.783 175.211 176.000 -0.009 0.000 1.129 326 Q CA 0.838 56.636 55.803 -0.009 0.000 0.971 326 Q CB 0.275 29.003 28.738 -0.017 0.000 1.098 326 Q HN 0.428 nan 8.270 nan 0.000 0.386 327 D N 5.106 125.495 120.400 -0.019 0.000 2.631 327 D HA 0.137 4.777 4.640 0.000 0.000 0.227 327 D C -0.573 175.717 176.300 -0.018 0.000 1.146 327 D CA -0.236 53.755 54.000 -0.015 0.000 1.009 327 D CB -0.384 40.403 40.800 -0.022 0.000 1.057 327 D HN 0.568 nan 8.370 nan 0.000 0.509 328 I N 1.999 122.562 120.570 -0.013 0.000 2.471 328 I HA 0.036 4.207 4.170 0.000 0.000 0.286 328 I C 1.172 177.283 176.117 -0.009 0.000 1.079 328 I CA -0.089 61.203 61.300 -0.013 0.000 1.398 328 I CB 0.737 38.731 38.000 -0.011 0.000 1.403 328 I HN -0.119 nan 8.210 nan 0.000 0.530 329 K N 7.276 127.670 120.400 -0.010 0.000 2.312 329 K HA 0.197 4.517 4.320 0.000 0.000 0.287 329 K C -0.554 176.043 176.600 -0.006 0.000 1.062 329 K CA -0.515 55.768 56.287 -0.007 0.000 0.934 329 K CB 0.598 33.093 32.500 -0.008 0.000 1.027 329 K HN 0.532 nan 8.250 nan 0.000 0.478 330 Q N 4.327 124.125 119.800 -0.003 0.000 2.294 330 Q HA 0.115 4.455 4.340 0.000 0.000 0.257 330 Q C 0.279 176.278 176.000 -0.002 0.000 0.955 330 Q CA -0.473 55.329 55.803 -0.002 0.000 0.936 330 Q CB 1.080 29.818 28.738 -0.000 0.000 1.188 330 Q HN 0.416 nan 8.270 nan 0.000 0.420 331 L N 1.991 123.212 121.223 -0.003 0.000 2.529 331 L HA 0.066 4.406 4.340 0.000 0.000 0.223 331 L C 0.091 176.960 176.870 -0.002 0.000 1.113 331 L CA 0.953 55.791 54.840 -0.003 0.000 0.861 331 L CB -0.731 41.326 42.059 -0.004 0.000 1.012 331 L HN 0.746 nan 8.230 nan 0.000 0.461 332 N N -2.178 116.521 118.700 -0.001 0.000 3.243 332 N HA 0.166 4.906 4.740 0.000 0.000 0.280 332 N C -0.919 174.591 175.510 -0.000 0.000 1.545 332 N CA -0.812 52.238 53.050 -0.001 0.000 0.854 332 N CB 0.220 38.707 38.487 -0.001 0.000 1.612 332 N HN -0.160 nan 8.380 nan 0.000 0.577 333 Q N 0.172 119.973 119.800 0.001 0.000 2.263 333 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 333 Q C -0.175 175.825 176.000 0.001 0.000 1.104 333 Q CA -0.239 55.565 55.803 0.001 0.000 0.909 333 Q CB 0.269 29.008 28.738 0.002 0.000 1.214 333 Q HN 0.434 nan 8.270 nan 0.000 0.400 334 V N 0.000 119.915 119.914 0.001 0.000 2.409 334 V HA 0.000 4.120 4.120 0.000 0.000 0.244 334 V CA 0.000 62.300 62.300 0.001 0.000 1.235 334 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556