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 2vjy_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEITLGRYLF ERLKQVEVQT IFGLPGDFNL SLLDNIYEVP GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARLKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSVSSQAKQL LLHHTLGNGD FTVFHRMSSN ISETTAMITD INTAPAEIDR DATA SEQUENCE CIRTTYVSQR PVYLGLPANL VDLTVPASLL DTPIDLSLKP NDPEAEEEVI DATA SEQUENCE ENVLQLIKEA KNPVILADAC CSRHDAKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEKHPRFGG VYVGTLSSPA VKEAVESADL VLSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DYTKIRSATF PGVQMKFALQ KLLTKVADAA KGYKPVPVPS DATA SEQUENCE EPEHNEAVAD STPLKQEWVW TQVGEFLREG DVVITETGTS AFGINQTHFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIERLIH GETAQYNCIQ NWQHLELLPT DATA SEQUENCE FGAKDYEAVR VSTTGEWNKL TTDEKFQDNT RIRLIEVMLP TMDAPSNLVK DATA SEQUENCE QAQLTAATNA KN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 E N 3.798 124.009 120.200 0.019 0.000 2.272 3 E HA 0.566 4.913 4.350 -0.004 0.000 0.269 3 E C -0.505 176.113 176.600 0.030 0.000 0.877 3 E CA -0.680 55.732 56.400 0.019 0.000 0.755 3 E CB 2.154 31.860 29.700 0.009 0.000 1.192 3 E HN 0.759 nan 8.360 nan 0.000 0.422 4 I N -1.712 118.883 120.570 0.042 0.000 2.846 4 I HA 0.525 4.692 4.170 -0.004 0.000 0.307 4 I C 0.572 176.722 176.117 0.055 0.000 1.053 4 I CA -0.979 60.356 61.300 0.058 0.000 1.050 4 I CB 1.914 39.966 38.000 0.088 0.000 1.239 4 I HN 0.346 nan 8.210 nan 0.000 0.439 5 T N 1.174 115.764 114.554 0.060 0.000 2.855 5 T HA 0.098 4.446 4.350 -0.004 0.000 0.314 5 T C 0.903 175.648 174.700 0.075 0.000 1.077 5 T CA -0.392 61.740 62.100 0.054 0.000 1.095 5 T CB 1.192 70.093 68.868 0.055 0.000 0.987 5 T HN 0.703 nan 8.240 nan 0.000 0.546 6 L N 2.789 124.037 121.223 0.041 0.000 2.042 6 L HA 0.123 4.460 4.340 -0.004 0.000 0.210 6 L C 2.646 179.565 176.870 0.081 0.000 1.076 6 L CA 2.524 57.390 54.840 0.043 0.000 0.749 6 L CB -1.262 40.789 42.059 -0.013 0.000 0.893 6 L HN 1.005 nan 8.230 nan 0.000 0.432 7 G N -1.265 107.577 108.800 0.070 0.000 2.422 7 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.218 7 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.218 7 G C 1.727 176.732 174.900 0.175 0.000 1.146 7 G CA 0.879 46.029 45.100 0.082 0.000 0.769 7 G HN 0.350 nan 8.290 nan 0.000 0.547 8 R N -0.440 120.173 120.500 0.188 0.000 2.073 8 R HA -0.046 4.292 4.340 -0.004 0.000 0.229 8 R C 2.145 178.543 176.300 0.163 0.000 1.120 8 R CA 1.176 57.398 56.100 0.204 0.000 0.967 8 R CB -1.114 29.269 30.300 0.139 0.000 0.862 8 R HN 0.391 nan 8.270 nan 0.000 0.436 9 Y N 0.560 120.871 120.300 0.017 0.000 2.081 9 Y HA -0.279 4.268 4.550 -0.004 0.000 0.280 9 Y C 1.878 177.743 175.900 -0.058 0.000 1.163 9 Y CA 2.169 60.260 58.100 -0.015 0.000 1.135 9 Y CB -0.632 37.810 38.460 -0.030 0.000 0.970 9 Y HN 0.208 nan 8.280 nan 0.000 0.498 10 L N -0.287 120.914 121.223 -0.037 0.000 1.997 10 L HA -0.277 4.061 4.340 -0.004 0.000 0.216 10 L C 2.068 178.732 176.870 -0.343 0.000 1.074 10 L CA 2.179 56.850 54.840 -0.283 0.000 0.763 10 L CB -1.160 40.604 42.059 -0.492 0.000 0.890 10 L HN 0.292 nan 8.230 nan 0.000 0.434 11 F N -0.564 119.340 119.950 -0.077 0.000 2.234 11 F HA -0.082 4.443 4.527 -0.004 0.000 0.296 11 F C 2.482 178.216 175.800 -0.109 0.000 1.089 11 F CA 0.772 58.719 58.000 -0.089 0.000 1.343 11 F CB -0.333 38.617 39.000 -0.084 0.000 1.040 11 F HN 0.089 nan 8.300 nan 0.000 0.498 12 E N 0.458 120.680 120.200 0.037 0.000 2.058 12 E HA -0.188 4.159 4.350 -0.004 0.000 0.194 12 E C 2.342 178.856 176.600 -0.144 0.000 0.997 12 E CA 0.926 57.291 56.400 -0.057 0.000 0.801 12 E CB -0.351 29.301 29.700 -0.081 0.000 0.746 12 E HN 0.231 nan 8.360 nan 0.000 0.450 13 R N 0.622 120.952 120.500 -0.284 0.000 2.080 13 R HA -0.072 4.265 4.340 -0.004 0.000 0.236 13 R C 2.662 178.873 176.300 -0.149 0.000 1.137 13 R CA 0.769 56.697 56.100 -0.287 0.000 0.943 13 R CB -1.208 28.842 30.300 -0.416 0.000 0.846 13 R HN 0.260 nan 8.270 nan 0.000 0.431 14 L N 0.801 121.963 121.223 -0.102 0.000 2.079 14 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 14 L C 2.653 179.522 176.870 -0.001 0.000 1.081 14 L CA 1.501 56.325 54.840 -0.027 0.000 0.752 14 L CB -0.435 41.636 42.059 0.021 0.000 0.896 14 L HN 0.227 nan 8.230 nan 0.000 0.433 15 K N 0.227 120.624 120.400 -0.005 0.000 2.026 15 K HA -0.225 4.093 4.320 -0.004 0.000 0.208 15 K C 2.045 178.634 176.600 -0.019 0.000 1.048 15 K CA 1.485 57.770 56.287 -0.003 0.000 0.929 15 K CB -0.047 32.451 32.500 -0.004 0.000 0.713 15 K HN 0.377 nan 8.250 nan 0.000 0.439 16 Q N 0.166 119.936 119.800 -0.050 0.000 2.368 16 Q HA -0.100 4.238 4.340 -0.004 0.000 0.210 16 Q C 1.448 177.404 176.000 -0.072 0.000 0.982 16 Q CA 1.298 57.063 55.803 -0.063 0.000 0.884 16 Q CB 0.115 28.799 28.738 -0.090 0.000 0.933 16 Q HN 0.335 nan 8.270 nan 0.000 0.460 17 V N -2.946 116.932 119.914 -0.061 0.000 3.121 17 V HA 0.195 4.313 4.120 -0.004 0.000 0.344 17 V C -0.203 175.916 176.094 0.042 0.000 1.390 17 V CA -0.266 61.997 62.300 -0.062 0.000 1.177 17 V CB -0.467 31.291 31.823 -0.109 0.000 1.163 17 V HN 0.271 nan 8.190 nan 0.000 0.484 18 E N -1.087 119.135 120.200 0.036 0.000 2.637 18 E HA -0.169 4.178 4.350 -0.004 0.000 0.265 18 E C 0.002 176.675 176.600 0.122 0.000 1.073 18 E CA 0.582 57.019 56.400 0.062 0.000 0.778 18 E CB -1.639 28.093 29.700 0.054 0.000 1.362 18 E HN 0.599 nan 8.360 nan 0.000 0.413 19 V N 0.911 120.901 119.914 0.126 0.000 2.461 19 V HA 0.066 4.183 4.120 -0.004 0.000 0.275 19 V C 1.143 177.277 176.094 0.066 0.000 1.047 19 V CA 0.409 62.813 62.300 0.174 0.000 0.955 19 V CB 1.498 33.388 31.823 0.112 0.000 0.988 19 V HN 0.250 nan 8.190 nan 0.000 0.471 20 Q N 1.516 121.343 119.800 0.044 0.000 2.342 20 Q HA 0.168 4.506 4.340 -0.004 0.000 0.261 20 Q C 0.126 175.943 176.000 -0.305 0.000 0.841 20 Q CA 0.189 55.945 55.803 -0.079 0.000 0.969 20 Q CB 1.146 29.876 28.738 -0.014 0.000 1.136 20 Q HN 0.787 nan 8.270 nan 0.000 0.528 21 T N 1.538 115.754 114.554 -0.562 0.000 2.794 21 T HA 0.435 4.783 4.350 -0.004 0.000 0.280 21 T C -0.492 173.483 174.700 -1.207 0.000 0.987 21 T CA -0.366 61.083 62.100 -1.085 0.000 0.993 21 T CB 1.359 69.237 68.868 -1.650 0.000 0.939 21 T HN -0.020 nan 8.240 nan 0.000 0.449 22 I N 3.878 123.862 120.570 -0.978 0.000 2.362 22 I HA 0.429 4.597 4.170 -0.004 0.000 0.289 22 I C -0.337 175.232 176.117 -0.914 0.000 0.994 22 I CA -0.936 59.991 61.300 -0.622 0.000 1.158 22 I CB 0.709 38.665 38.000 -0.074 0.000 1.315 22 I HN 0.566 nan 8.210 nan 0.000 0.451 23 F N 3.284 122.975 119.950 -0.433 0.000 2.380 23 F HA 0.813 5.337 4.527 -0.004 0.000 0.319 23 F C 1.166 176.654 175.800 -0.520 0.000 1.113 23 F CA 0.103 57.778 58.000 -0.542 0.000 1.056 23 F CB 1.319 40.109 39.000 -0.350 0.000 1.289 23 F HN 0.655 nan 8.300 nan 0.000 0.515 24 G N 0.025 108.634 108.800 -0.319 0.000 2.316 24 G HA2 0.261 4.218 3.960 -0.004 0.000 0.349 24 G HA3 0.261 4.218 3.960 -0.004 0.000 0.349 24 G C -2.345 172.493 174.900 -0.104 0.000 1.274 24 G CA -1.205 43.831 45.100 -0.106 0.000 1.018 24 G HN 0.514 nan 8.290 nan 0.000 0.486 25 L N 1.556 122.961 121.223 0.303 0.000 2.388 25 L HA 0.716 5.054 4.340 -0.004 0.000 0.264 25 L C -1.911 175.283 176.870 0.540 0.000 0.998 25 L CA -1.584 53.530 54.840 0.456 0.000 0.817 25 L CB 2.410 44.602 42.059 0.222 0.000 1.338 25 L HN 0.568 nan 8.230 nan 0.000 0.414 26 P HA 0.450 nan 4.420 nan 0.000 0.274 26 P C -0.657 176.748 177.300 0.174 0.000 1.246 26 P CA -0.175 63.045 63.100 0.200 0.000 0.795 26 P CB 1.388 33.154 31.700 0.109 0.000 1.006 27 G N 0.226 109.110 108.800 0.141 0.000 2.576 27 G HA2 0.270 4.228 3.960 -0.004 0.000 0.290 27 G HA3 0.270 4.228 3.960 -0.004 0.000 0.290 27 G C 0.340 175.288 174.900 0.080 0.000 1.442 27 G CA -0.406 44.778 45.100 0.140 0.000 0.792 27 G HN 0.445 nan 8.290 nan 0.000 0.491 28 D N -0.400 119.984 120.400 -0.027 0.000 2.158 28 D HA -0.169 4.468 4.640 -0.004 0.000 0.197 28 D C 1.677 177.930 176.300 -0.077 0.000 0.995 28 D CA 1.405 55.324 54.000 -0.134 0.000 0.846 28 D CB -0.316 40.315 40.800 -0.282 0.000 0.941 28 D HN 0.359 nan 8.370 nan 0.000 0.456 29 F N 1.071 121.115 119.950 0.156 0.000 2.641 29 F HA -0.020 4.505 4.527 -0.004 0.000 0.298 29 F C 1.586 177.435 175.800 0.081 0.000 1.146 29 F CA 0.762 58.828 58.000 0.111 0.000 1.464 29 F CB -0.234 38.852 39.000 0.144 0.000 1.101 29 F HN 0.107 nan 8.300 nan 0.000 0.585 30 N N -1.160 117.670 118.700 0.216 0.000 2.166 30 N HA 0.005 4.743 4.740 -0.004 0.000 0.213 30 N C 1.143 176.673 175.510 0.032 0.000 1.222 30 N CA 0.083 53.207 53.050 0.125 0.000 0.900 30 N CB -0.552 38.015 38.487 0.134 0.000 1.055 30 N HN -0.025 nan 8.380 nan 0.000 0.515 31 L N 1.136 122.368 121.223 0.015 0.000 1.997 31 L HA -0.101 4.237 4.340 -0.004 0.000 0.216 31 L C 2.228 179.082 176.870 -0.026 0.000 1.074 31 L CA 1.595 56.413 54.840 -0.036 0.000 0.763 31 L CB -1.412 40.632 42.059 -0.025 0.000 0.890 31 L HN 0.202 nan 8.230 nan 0.000 0.434 32 S N -0.636 115.069 115.700 0.009 0.000 2.370 32 S HA -0.210 4.258 4.470 -0.004 0.000 0.226 32 S C 1.904 176.525 174.600 0.035 0.000 1.033 32 S CA 1.426 59.638 58.200 0.019 0.000 1.011 32 S CB -0.537 62.681 63.200 0.030 0.000 0.852 32 S HN 0.359 nan 8.310 nan 0.000 0.457 33 L N 2.072 123.328 121.223 0.054 0.000 2.013 33 L HA -0.112 4.226 4.340 -0.004 0.000 0.212 33 L C 1.958 178.902 176.870 0.124 0.000 1.073 33 L CA 1.728 56.637 54.840 0.115 0.000 0.753 33 L CB -0.660 41.465 42.059 0.110 0.000 0.890 33 L HN 0.310 nan 8.230 nan 0.000 0.432 34 L N -0.845 120.346 121.223 -0.054 0.000 2.131 34 L HA -0.226 4.111 4.340 -0.004 0.000 0.210 34 L C 2.211 178.917 176.870 -0.274 0.000 1.092 34 L CA 1.193 55.855 54.840 -0.297 0.000 0.759 34 L CB -1.106 40.632 42.059 -0.536 0.000 0.903 34 L HN 0.300 nan 8.230 nan 0.000 0.435 35 D N 0.650 121.009 120.400 -0.067 0.000 2.220 35 D HA -0.214 4.423 4.640 -0.004 0.000 0.198 35 D C 1.742 178.043 176.300 0.001 0.000 1.001 35 D CA 1.486 55.518 54.000 0.054 0.000 0.875 35 D CB -0.416 40.409 40.800 0.041 0.000 0.921 35 D HN 0.488 nan 8.370 nan 0.000 0.454 36 N N -0.168 118.475 118.700 -0.094 0.000 2.409 36 N HA 0.032 4.769 4.740 -0.004 0.000 0.179 36 N C 1.878 177.157 175.510 -0.385 0.000 1.032 36 N CA 0.111 53.109 53.050 -0.087 0.000 0.898 36 N CB 0.092 38.679 38.487 0.167 0.000 0.971 36 N HN 0.201 nan 8.380 nan 0.000 0.441 37 I N 0.062 120.107 120.570 -0.875 0.000 2.151 37 I HA -0.321 3.846 4.170 -0.004 0.000 0.243 37 I C 1.070 176.823 176.117 -0.606 0.000 1.080 37 I CA 1.428 62.073 61.300 -1.091 0.000 1.339 37 I CB -0.328 36.897 38.000 -1.292 0.000 1.039 37 I HN 0.221 nan 8.210 nan 0.000 0.409 38 Y N 0.686 120.855 120.300 -0.219 0.000 2.578 38 Y HA -0.042 4.506 4.550 -0.004 0.000 0.297 38 Y C 2.057 177.909 175.900 -0.079 0.000 1.176 38 Y CA 0.378 58.408 58.100 -0.116 0.000 1.315 38 Y CB -0.515 37.891 38.460 -0.091 0.000 1.031 38 Y HN 0.241 nan 8.280 nan 0.000 0.524 39 E N -0.178 120.031 120.200 0.016 0.000 2.476 39 E HA 0.067 4.414 4.350 -0.004 0.000 0.199 39 E C 0.015 176.617 176.600 0.003 0.000 1.021 39 E CA 0.083 56.496 56.400 0.022 0.000 0.907 39 E CB 0.757 30.473 29.700 0.028 0.000 0.974 39 E HN 0.141 nan 8.360 nan 0.000 0.489 40 V N 2.995 122.888 119.914 -0.035 0.000 2.364 40 V HA 0.260 4.378 4.120 -0.004 0.000 0.272 40 V C -2.709 173.372 176.094 -0.022 0.000 1.036 40 V CA -2.400 59.885 62.300 -0.026 0.000 0.880 40 V CB 1.060 32.879 31.823 -0.007 0.000 0.991 40 V HN -0.134 nan 8.190 nan 0.000 0.460 41 P HA 0.340 nan 4.420 nan 0.000 0.264 41 P C 0.895 178.194 177.300 -0.001 0.000 1.193 41 P CA 1.468 64.572 63.100 0.007 0.000 0.763 41 P CB 0.893 32.600 31.700 0.011 0.000 0.810 42 G N 2.424 111.228 108.800 0.005 0.000 2.317 42 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.227 42 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.227 42 G C 0.264 175.145 174.900 -0.032 0.000 1.042 42 G CA -0.367 44.733 45.100 -0.001 0.000 0.623 42 G HN 0.445 nan 8.290 nan 0.000 0.509 43 M N 1.360 120.922 119.600 -0.065 0.000 2.242 43 M HA 0.516 4.993 4.480 -0.004 0.000 0.344 43 M C 0.787 176.989 176.300 -0.164 0.000 1.140 43 M CA 0.229 55.443 55.300 -0.143 0.000 1.160 43 M CB 0.948 33.439 32.600 -0.182 0.000 1.491 43 M HN 0.613 nan 8.290 nan 0.000 0.459 44 R N 1.362 121.708 120.500 -0.256 0.000 2.707 44 R HA 0.441 4.779 4.340 -0.004 0.000 0.272 44 R C -1.864 174.270 176.300 -0.278 0.000 1.011 44 R CA -0.969 55.010 56.100 -0.201 0.000 0.893 44 R CB 1.604 31.773 30.300 -0.218 0.000 1.233 44 R HN 0.866 nan 8.270 nan 0.000 0.464 45 W N 3.195 124.318 121.300 -0.296 0.000 2.316 45 W HA 0.379 5.037 4.660 -0.004 0.000 0.308 45 W C 0.209 176.653 176.519 -0.124 0.000 1.106 45 W CA -0.233 56.951 57.345 -0.269 0.000 1.262 45 W CB 1.671 31.056 29.460 -0.124 0.000 1.233 45 W HN 0.988 nan 8.180 nan 0.000 0.447 46 A N 4.835 127.163 122.820 -0.820 0.000 1.948 46 A HA -0.023 4.294 4.320 -0.004 0.000 0.220 46 A C 1.520 179.076 177.584 -0.048 0.000 1.177 46 A CA 1.748 53.432 52.037 -0.588 0.000 0.636 46 A CB -1.245 17.348 19.000 -0.678 0.000 0.815 46 A HN 1.547 nan 8.150 nan 0.000 0.449 47 G N -0.294 108.150 108.800 -0.593 0.000 2.415 47 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.283 47 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.283 47 G C -0.352 174.519 174.900 -0.049 0.000 1.014 47 G CA 0.282 45.284 45.100 -0.163 0.000 1.323 47 G HN 0.755 nan 8.290 nan 0.000 0.502 48 N N -0.263 118.347 118.700 -0.151 0.000 2.467 48 N HA 0.579 5.316 4.740 -0.004 0.000 0.262 48 N C 1.496 177.009 175.510 0.007 0.000 1.234 48 N CA 0.166 53.200 53.050 -0.026 0.000 0.952 48 N CB 0.855 39.316 38.487 -0.042 0.000 1.158 48 N HN 0.541 nan 8.380 nan 0.000 0.463 49 A N 0.803 123.624 122.820 0.003 0.000 2.123 49 A HA 0.037 4.354 4.320 -0.004 0.000 0.214 49 A C 0.162 177.747 177.584 0.002 0.000 1.152 49 A CA 0.936 52.964 52.037 -0.014 0.000 0.728 49 A CB -0.632 18.326 19.000 -0.070 0.000 0.814 49 A HN 0.859 nan 8.150 nan 0.000 0.464 50 N N -2.840 115.863 118.700 0.005 0.000 2.927 50 N HA 0.309 5.047 4.740 -0.004 0.000 0.248 50 N C -0.444 175.055 175.510 -0.018 0.000 1.443 50 N CA -0.426 52.627 53.050 0.005 0.000 0.870 50 N CB 0.343 38.836 38.487 0.011 0.000 1.444 50 N HN -0.161 nan 8.380 nan 0.000 0.519 51 E N -0.338 119.848 120.200 -0.024 0.000 2.152 51 E HA 0.030 4.377 4.350 -0.004 0.000 0.192 51 E C 1.369 177.893 176.600 -0.126 0.000 0.983 51 E CA 0.630 57.001 56.400 -0.050 0.000 0.818 51 E CB -0.119 29.567 29.700 -0.023 0.000 0.758 51 E HN 0.519 nan 8.360 nan 0.000 0.467 52 L N 1.136 122.271 121.223 -0.147 0.000 2.046 52 L HA -0.145 4.192 4.340 -0.004 0.000 0.208 52 L C 1.279 177.877 176.870 -0.452 0.000 1.077 52 L CA 1.738 56.395 54.840 -0.305 0.000 0.747 52 L CB -0.461 41.446 42.059 -0.253 0.000 0.896 52 L HN 0.037 nan 8.230 nan 0.000 0.432 53 N N 0.408 118.992 118.700 -0.192 0.000 2.188 53 N HA -0.114 4.623 4.740 -0.004 0.000 0.184 53 N C 1.894 177.370 175.510 -0.057 0.000 1.018 53 N CA 1.484 54.517 53.050 -0.028 0.000 0.858 53 N CB -0.695 37.828 38.487 0.059 0.000 0.989 53 N HN 0.513 nan 8.380 nan 0.000 0.426 54 A N 1.091 123.856 122.820 -0.093 0.000 1.892 54 A HA -0.100 4.217 4.320 -0.004 0.000 0.218 54 A C 2.373 179.845 177.584 -0.186 0.000 1.188 54 A CA 2.313 54.284 52.037 -0.111 0.000 0.631 54 A CB -1.019 17.940 19.000 -0.068 0.000 0.822 54 A HN 0.343 nan 8.150 nan 0.000 0.447 55 A N -1.424 121.283 122.820 -0.188 0.000 1.873 55 A HA -0.009 4.308 4.320 -0.004 0.000 0.215 55 A C 2.058 179.638 177.584 -0.006 0.000 1.186 55 A CA 1.543 53.481 52.037 -0.165 0.000 0.616 55 A CB -0.877 17.990 19.000 -0.220 0.000 0.823 55 A HN 0.532 nan 8.150 nan 0.000 0.442 56 Y N 0.136 120.452 120.300 0.027 0.000 2.102 56 Y HA -0.274 4.273 4.550 -0.004 0.000 0.280 56 Y C 2.998 178.830 175.900 -0.114 0.000 1.178 56 Y CA 0.641 58.806 58.100 0.109 0.000 1.146 56 Y CB -1.370 37.142 38.460 0.086 0.000 0.968 56 Y HN 0.345 nan 8.280 nan 0.000 0.504 57 A N -0.139 122.611 122.820 -0.116 0.000 1.873 57 A HA -0.062 4.256 4.320 -0.004 0.000 0.215 57 A C 2.544 179.666 177.584 -0.771 0.000 1.186 57 A CA 1.990 53.760 52.037 -0.445 0.000 0.616 57 A CB -1.242 17.421 19.000 -0.561 0.000 0.823 57 A HN 0.397 nan 8.150 nan 0.000 0.442 58 A N -0.222 122.107 122.820 -0.818 0.000 1.940 58 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 58 A C 1.943 179.488 177.584 -0.064 0.000 1.176 58 A CA 1.959 53.705 52.037 -0.486 0.000 0.631 58 A CB -0.640 18.261 19.000 -0.167 0.000 0.814 58 A HN 0.589 nan 8.150 nan 0.000 0.446 59 D N -0.287 120.123 120.400 0.017 0.000 2.087 59 D HA -0.141 4.496 4.640 -0.004 0.000 0.192 59 D C 2.129 178.528 176.300 0.166 0.000 0.993 59 D CA 1.877 55.980 54.000 0.171 0.000 0.828 59 D CB -0.505 40.533 40.800 0.397 0.000 0.968 59 D HN 0.330 nan 8.370 nan 0.000 0.448 60 G N -0.680 108.174 108.800 0.091 0.000 2.446 60 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.217 60 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.217 60 G C 1.687 176.635 174.900 0.080 0.000 1.168 60 G CA 1.014 46.147 45.100 0.056 0.000 0.771 60 G HN 0.380 nan 8.290 nan 0.000 0.551 61 Y N 1.919 122.200 120.300 -0.031 0.000 2.114 61 Y HA -0.152 4.396 4.550 -0.004 0.000 0.282 61 Y C 2.997 178.931 175.900 0.056 0.000 1.165 61 Y CA 1.938 60.082 58.100 0.074 0.000 1.148 61 Y CB -0.324 38.277 38.460 0.234 0.000 0.972 61 Y HN 0.256 nan 8.280 nan 0.000 0.504 62 A N 0.137 123.094 122.820 0.228 0.000 1.969 62 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 62 A C 2.236 179.829 177.584 0.015 0.000 1.169 62 A CA 1.487 53.609 52.037 0.141 0.000 0.635 62 A CB -0.552 18.540 19.000 0.153 0.000 0.810 62 A HN 0.538 nan 8.150 nan 0.000 0.445 63 R N -1.078 119.440 120.500 0.030 0.000 2.091 63 R HA -0.114 4.224 4.340 -0.004 0.000 0.238 63 R C 1.780 177.973 176.300 -0.178 0.000 1.136 63 R CA 1.534 57.647 56.100 0.021 0.000 0.959 63 R CB -0.422 29.977 30.300 0.166 0.000 0.856 63 R HN 0.417 nan 8.270 nan 0.000 0.437 64 L N 0.063 121.111 121.223 -0.292 0.000 2.127 64 L HA -0.014 4.323 4.340 -0.004 0.000 0.203 64 L C 2.149 178.822 176.870 -0.327 0.000 1.080 64 L CA 1.427 56.001 54.840 -0.443 0.000 0.768 64 L CB -0.110 41.700 42.059 -0.415 0.000 0.924 64 L HN -0.116 nan 8.230 nan 0.000 0.444 65 K N -1.181 119.022 120.400 -0.328 0.000 2.262 65 K HA 0.212 4.529 4.320 -0.004 0.000 0.200 65 K C 1.295 177.838 176.600 -0.094 0.000 1.049 65 K CA 1.013 57.129 56.287 -0.285 0.000 0.979 65 K CB 0.279 32.450 32.500 -0.549 0.000 0.773 65 K HN 0.273 nan 8.250 nan 0.000 0.474 66 G N -0.517 108.245 108.800 -0.064 0.000 2.905 66 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.199 66 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.199 66 G C 0.102 175.004 174.900 0.003 0.000 1.370 66 G CA 0.074 45.154 45.100 -0.033 0.000 0.966 66 G HN 0.331 nan 8.290 nan 0.000 0.522 67 M N -0.602 119.089 119.600 0.151 0.000 3.079 67 M HA 0.859 5.336 4.480 -0.004 0.000 0.277 67 M C -0.399 176.083 176.300 0.304 0.000 1.317 67 M CA -0.100 55.315 55.300 0.192 0.000 0.793 67 M CB 2.009 34.746 32.600 0.229 0.000 1.690 67 M HN 1.217 nan 8.290 nan 0.000 0.451 68 S N -0.377 115.485 115.700 0.271 0.000 2.625 68 S HA 0.789 5.256 4.470 -0.004 0.000 0.271 68 S C -1.615 173.090 174.600 0.174 0.000 1.161 68 S CA -0.796 57.579 58.200 0.292 0.000 0.820 68 S CB 1.697 65.112 63.200 0.358 0.000 1.137 68 S HN 1.225 nan 8.310 nan 0.000 0.470 69 C N 2.050 121.433 119.300 0.138 0.000 2.535 69 C HA 0.789 5.246 4.460 -0.004 0.000 0.319 69 C C -0.673 174.416 174.990 0.166 0.000 1.171 69 C CA -0.595 58.497 59.018 0.124 0.000 1.394 69 C CB -0.216 27.576 27.740 0.086 0.000 1.990 69 C HN 0.992 nan 8.230 nan 0.000 0.466 70 I N 7.057 127.723 120.570 0.159 0.000 2.441 70 I HA 0.636 4.804 4.170 -0.004 0.000 0.295 70 I C -0.987 175.268 176.117 0.229 0.000 0.994 70 I CA -0.845 60.548 61.300 0.156 0.000 1.144 70 I CB 1.264 39.274 38.000 0.018 0.000 1.314 70 I HN 0.661 nan 8.210 nan 0.000 0.445 71 I N 6.885 127.633 120.570 0.295 0.000 2.378 71 I HA 0.390 4.557 4.170 -0.004 0.000 0.291 71 I C 0.110 176.439 176.117 0.353 0.000 0.992 71 I CA -0.350 61.158 61.300 0.346 0.000 1.154 71 I CB 1.882 40.138 38.000 0.426 0.000 1.315 71 I HN 0.599 nan 8.210 nan 0.000 0.448 72 T N 0.659 115.396 114.554 0.305 0.000 2.858 72 T HA 0.448 4.795 4.350 -0.004 0.000 0.285 72 T C -0.316 174.520 174.700 0.227 0.000 1.052 72 T CA -0.691 61.572 62.100 0.271 0.000 1.009 72 T CB 2.116 71.164 68.868 0.300 0.000 1.241 72 T HN 0.435 nan 8.240 nan 0.000 0.542 73 T N 0.575 115.259 114.554 0.216 0.000 2.902 73 T HA 0.504 4.851 4.350 -0.004 0.000 0.283 73 T C -0.548 174.301 174.700 0.248 0.000 1.009 73 T CA -0.687 61.588 62.100 0.293 0.000 1.051 73 T CB 0.040 69.117 68.868 0.349 0.000 0.999 73 T HN 0.523 nan 8.240 nan 0.000 0.474 74 F N 3.680 123.744 119.950 0.190 0.000 2.604 74 F HA 0.262 4.786 4.527 -0.004 0.000 0.390 74 F C 1.493 177.275 175.800 -0.031 0.000 1.053 74 F CA 1.990 60.044 58.000 0.090 0.000 1.256 74 F CB -0.259 38.733 39.000 -0.014 0.000 0.996 74 F HN 0.913 nan 8.300 nan 0.000 0.564 75 G N 3.791 111.925 108.800 -1.111 0.000 5.206 75 G HA2 -0.404 3.554 3.960 -0.004 0.000 0.328 75 G HA3 -0.404 3.554 3.960 -0.004 0.000 0.328 75 G C 1.049 175.487 174.900 -0.770 0.000 1.382 75 G CA 1.298 45.509 45.100 -1.483 0.000 0.994 75 G HN 1.596 nan 8.290 nan 0.000 0.800 76 V N -0.143 119.479 119.914 -0.487 0.000 2.548 76 V HA 0.376 4.493 4.120 -0.004 0.000 0.249 76 V C 2.606 178.573 176.094 -0.211 0.000 1.055 76 V CA 2.520 64.614 62.300 -0.345 0.000 1.065 76 V CB -1.105 30.465 31.823 -0.422 0.000 0.681 76 V HN 1.450 nan 8.190 nan 0.000 0.462 77 G N 1.438 110.146 108.800 -0.154 0.000 2.471 77 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.211 77 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.211 77 G C 1.454 176.360 174.900 0.011 0.000 1.194 77 G CA 0.749 45.835 45.100 -0.024 0.000 0.816 77 G HN 0.717 nan 8.290 nan 0.000 0.545 78 E N 0.517 120.737 120.200 0.033 0.000 2.085 78 E HA -0.110 4.237 4.350 -0.004 0.000 0.194 78 E C 2.388 179.036 176.600 0.079 0.000 0.994 78 E CA 0.863 57.364 56.400 0.169 0.000 0.801 78 E CB -0.540 29.233 29.700 0.123 0.000 0.743 78 E HN 0.390 nan 8.360 nan 0.000 0.453 79 L N 1.180 122.345 121.223 -0.097 0.000 2.141 79 L HA -0.113 4.224 4.340 -0.004 0.000 0.209 79 L C 2.550 179.399 176.870 -0.035 0.000 1.094 79 L CA 1.080 55.874 54.840 -0.078 0.000 0.763 79 L CB -0.286 41.666 42.059 -0.177 0.000 0.908 79 L HN 0.189 nan 8.230 nan 0.000 0.437 80 S N -0.016 115.654 115.700 -0.050 0.000 2.399 80 S HA -0.115 4.353 4.470 -0.004 0.000 0.231 80 S C 1.950 176.515 174.600 -0.058 0.000 1.022 80 S CA 1.161 59.336 58.200 -0.042 0.000 0.983 80 S CB -0.124 63.050 63.200 -0.043 0.000 0.803 80 S HN 0.503 nan 8.310 nan 0.000 0.480 81 A N 0.352 123.136 122.820 -0.059 0.000 2.238 81 A HA 0.230 4.548 4.320 -0.004 0.000 0.208 81 A C 1.741 179.263 177.584 -0.104 0.000 1.177 81 A CA 0.326 52.282 52.037 -0.135 0.000 0.804 81 A CB -0.273 18.577 19.000 -0.250 0.000 0.823 81 A HN 0.340 nan 8.150 nan 0.000 0.482 82 L N 0.049 121.261 121.223 -0.018 0.000 2.109 82 L HA -0.081 4.256 4.340 -0.004 0.000 0.207 82 L C 2.120 179.008 176.870 0.029 0.000 1.086 82 L CA 1.866 56.721 54.840 0.026 0.000 0.760 82 L CB -0.937 41.158 42.059 0.061 0.000 0.910 82 L HN 0.546 nan 8.230 nan 0.000 0.437 83 N N -0.464 118.283 118.700 0.077 0.000 2.166 83 N HA -0.146 4.592 4.740 -0.004 0.000 0.186 83 N C 1.907 177.537 175.510 0.199 0.000 1.019 83 N CA 1.462 54.649 53.050 0.228 0.000 0.856 83 N CB -0.322 38.347 38.487 0.303 0.000 0.993 83 N HN 0.288 nan 8.380 nan 0.000 0.426 84 G N 0.748 109.566 108.800 0.030 0.000 2.421 84 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.216 84 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.216 84 G C 1.404 176.296 174.900 -0.012 0.000 1.171 84 G CA 0.733 45.870 45.100 0.061 0.000 0.775 84 G HN 0.267 nan 8.290 nan 0.000 0.543 85 I N 1.915 122.442 120.570 -0.072 0.000 2.226 85 I HA -0.134 4.034 4.170 -0.004 0.000 0.245 85 I C 3.232 179.268 176.117 -0.135 0.000 1.100 85 I CA 1.250 62.513 61.300 -0.063 0.000 1.374 85 I CB -1.276 36.723 38.000 -0.002 0.000 1.057 85 I HN 0.265 nan 8.210 nan 0.000 0.413 86 A N 0.935 123.599 122.820 -0.260 0.000 1.930 86 A HA -0.063 4.254 4.320 -0.004 0.000 0.217 86 A C 2.500 179.483 177.584 -1.001 0.000 1.175 86 A CA 1.718 53.427 52.037 -0.547 0.000 0.627 86 A CB -1.244 17.399 19.000 -0.595 0.000 0.815 86 A HN 0.426 nan 8.150 nan 0.000 0.443 87 G N -0.930 107.184 108.800 -1.144 0.000 2.422 87 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.218 87 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.218 87 G C 1.742 176.378 174.900 -0.440 0.000 1.140 87 G CA 1.239 45.615 45.100 -1.206 0.000 0.775 87 G HN 0.489 nan 8.290 nan 0.000 0.545 88 S N -0.602 114.957 115.700 -0.236 0.000 2.406 88 S HA -0.045 4.423 4.470 -0.004 0.000 0.228 88 S C 1.881 176.434 174.600 -0.078 0.000 1.020 88 S CA 0.639 58.789 58.200 -0.084 0.000 0.965 88 S CB -0.348 62.849 63.200 -0.005 0.000 0.798 88 S HN 0.504 nan 8.310 nan 0.000 0.488 89 Y N 2.519 122.698 120.300 -0.201 0.000 2.114 89 Y HA -0.180 4.367 4.550 -0.004 0.000 0.284 89 Y C 2.501 178.301 175.900 -0.166 0.000 1.143 89 Y CA 1.272 59.264 58.100 -0.180 0.000 1.135 89 Y CB -0.732 37.614 38.460 -0.190 0.000 0.980 89 Y HN 0.228 nan 8.280 nan 0.000 0.499 90 A N 0.155 122.955 122.820 -0.033 0.000 1.908 90 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 90 A C 1.815 179.469 177.584 0.117 0.000 1.181 90 A CA 2.100 54.168 52.037 0.050 0.000 0.627 90 A CB -0.564 18.487 19.000 0.085 0.000 0.818 90 A HN 0.651 nan 8.150 nan 0.000 0.445 91 E N -1.299 118.941 120.200 0.066 0.000 2.465 91 E HA 0.151 4.499 4.350 -0.004 0.000 0.195 91 E C -0.865 175.851 176.600 0.194 0.000 1.028 91 E CA -0.208 56.270 56.400 0.131 0.000 0.899 91 E CB 0.085 29.800 29.700 0.024 0.000 1.032 91 E HN 0.708 nan 8.360 nan 0.000 0.468 92 H N -1.028 117.957 119.070 -0.141 0.000 2.827 92 H HA -0.120 4.434 4.556 -0.004 0.000 0.330 92 H C -1.010 174.221 175.328 -0.162 0.000 1.236 92 H CA 0.199 56.151 56.048 -0.160 0.000 1.165 92 H CB -2.293 27.395 29.762 -0.123 0.000 1.532 92 H HN -0.067 nan 8.280 nan 0.000 0.434 93 V N -0.271 119.630 119.914 -0.022 0.000 2.409 93 V HA 0.547 4.664 4.120 -0.004 0.000 0.291 93 V C 1.294 177.390 176.094 0.004 0.000 1.020 93 V CA -0.315 61.982 62.300 -0.005 0.000 0.848 93 V CB 2.217 34.063 31.823 0.039 0.000 0.990 93 V HN 0.706 nan 8.190 nan 0.000 0.430 94 G N 3.986 112.789 108.800 0.005 0.000 2.605 94 G HA2 0.424 4.381 3.960 -0.004 0.000 0.301 94 G HA3 0.424 4.381 3.960 -0.004 0.000 0.301 94 G C -0.459 174.493 174.900 0.088 0.000 0.881 94 G CA 0.019 45.142 45.100 0.039 0.000 1.553 94 G HN 0.537 nan 8.290 nan 0.000 0.483 95 V N 4.422 124.392 119.914 0.094 0.000 2.407 95 V HA 0.281 4.398 4.120 -0.004 0.000 0.291 95 V C -0.259 175.908 176.094 0.121 0.000 1.018 95 V CA -0.909 61.456 62.300 0.108 0.000 0.842 95 V CB 1.590 33.462 31.823 0.082 0.000 0.996 95 V HN 0.620 nan 8.190 nan 0.000 0.426 96 L N 5.275 126.572 121.223 0.124 0.000 2.260 96 L HA 0.463 4.801 4.340 -0.004 0.000 0.289 96 L C -0.080 176.875 176.870 0.141 0.000 1.057 96 L CA 0.254 55.163 54.840 0.116 0.000 0.811 96 L CB 0.490 42.598 42.059 0.082 0.000 1.184 96 L HN 0.746 nan 8.230 nan 0.000 0.429 97 H N 5.109 124.181 119.070 0.003 0.000 2.685 97 H HA 0.466 5.020 4.556 -0.004 0.000 0.286 97 H C -0.980 174.244 175.328 -0.172 0.000 1.102 97 H CA -0.835 55.187 56.048 -0.043 0.000 1.254 97 H CB 1.290 31.046 29.762 -0.010 0.000 1.397 97 H HN 0.603 nan 8.280 nan 0.000 0.473 98 V N 5.658 125.581 119.914 0.015 0.000 2.472 98 V HA 0.488 4.605 4.120 -0.004 0.000 0.290 98 V C -1.046 174.935 176.094 -0.189 0.000 1.037 98 V CA -0.346 61.849 62.300 -0.175 0.000 0.908 98 V CB 1.404 33.161 31.823 -0.111 0.000 0.985 98 V HN 0.477 nan 8.190 nan 0.000 0.454 99 V N 5.765 125.481 119.914 -0.329 0.000 2.531 99 V HA 0.657 4.775 4.120 -0.004 0.000 0.301 99 V C 0.844 176.913 176.094 -0.041 0.000 1.034 99 V CA -0.072 62.106 62.300 -0.203 0.000 0.865 99 V CB 1.467 33.076 31.823 -0.356 0.000 0.995 99 V HN 1.170 nan 8.190 nan 0.000 0.424 100 G N 3.351 112.205 108.800 0.089 0.000 2.364 100 G HA2 0.523 4.480 3.960 -0.004 0.000 0.267 100 G HA3 0.523 4.480 3.960 -0.004 0.000 0.267 100 G C -0.310 174.692 174.900 0.170 0.000 1.233 100 G CA 0.003 45.192 45.100 0.147 0.000 0.885 100 G HN 1.072 nan 8.290 nan 0.000 0.490 101 V N 0.805 120.726 119.914 0.011 0.000 2.914 101 V HA 0.780 4.898 4.120 -0.004 0.000 0.314 101 V C -2.654 173.114 176.094 -0.545 0.000 1.084 101 V CA -2.956 59.191 62.300 -0.254 0.000 0.963 101 V CB 2.289 34.076 31.823 -0.060 0.000 1.025 101 V HN 0.498 nan 8.190 nan 0.000 0.432 102 P HA 0.108 nan 4.420 nan 0.000 0.267 102 P C 0.145 177.221 177.300 -0.373 0.000 1.201 102 P CA 0.413 63.064 63.100 -0.748 0.000 0.775 102 P CB 0.238 31.429 31.700 -0.848 0.000 0.854 103 S N 1.060 116.646 115.700 -0.189 0.000 2.563 103 S HA -0.005 4.463 4.470 -0.004 0.000 0.284 103 S C 1.425 175.888 174.600 -0.228 0.000 1.331 103 S CA -0.518 57.593 58.200 -0.149 0.000 1.047 103 S CB -0.093 63.063 63.200 -0.073 0.000 0.859 103 S HN 0.218 nan 8.310 nan 0.000 0.514 104 V N 2.513 122.323 119.914 -0.173 0.000 2.317 104 V HA -0.202 3.916 4.120 -0.004 0.000 0.251 104 V C 2.900 178.884 176.094 -0.182 0.000 1.065 104 V CA 2.490 64.687 62.300 -0.172 0.000 1.049 104 V CB -1.388 30.370 31.823 -0.107 0.000 0.651 104 V HN 1.055 nan 8.190 nan 0.000 0.450 105 S N -0.923 114.693 115.700 -0.141 0.000 2.368 105 S HA -0.204 4.263 4.470 -0.004 0.000 0.225 105 S C 2.265 176.768 174.600 -0.162 0.000 1.030 105 S CA 1.947 60.076 58.200 -0.119 0.000 0.999 105 S CB -0.274 62.880 63.200 -0.076 0.000 0.844 105 S HN 0.625 nan 8.310 nan 0.000 0.459 106 S N 1.223 116.797 115.700 -0.209 0.000 2.359 106 S HA -0.133 4.334 4.470 -0.004 0.000 0.224 106 S C 2.014 176.296 174.600 -0.528 0.000 1.035 106 S CA 1.466 59.503 58.200 -0.272 0.000 1.018 106 S CB -0.412 62.637 63.200 -0.252 0.000 0.876 106 S HN 0.643 nan 8.310 nan 0.000 0.448 107 Q N 0.487 119.804 119.800 -0.805 0.000 2.167 107 Q HA 0.012 4.349 4.340 -0.004 0.000 0.202 107 Q C 2.450 178.182 176.000 -0.446 0.000 0.970 107 Q CA 1.186 56.293 55.803 -1.159 0.000 0.855 107 Q CB -0.303 27.901 28.738 -0.890 0.000 0.911 107 Q HN 0.579 nan 8.270 nan 0.000 0.438 108 A N 2.086 124.740 122.820 -0.276 0.000 1.855 108 A HA -0.168 4.150 4.320 -0.004 0.000 0.215 108 A C 1.863 179.400 177.584 -0.078 0.000 1.191 108 A CA 1.279 53.237 52.037 -0.132 0.000 0.613 108 A CB -0.250 18.686 19.000 -0.106 0.000 0.829 108 A HN 0.144 nan 8.150 nan 0.000 0.442 109 K N -0.485 119.866 120.400 -0.082 0.000 2.555 109 K HA 0.002 4.320 4.320 -0.004 0.000 0.193 109 K C -0.213 176.400 176.600 0.022 0.000 1.032 109 K CA 0.471 56.742 56.287 -0.026 0.000 1.004 109 K CB -0.047 32.439 32.500 -0.025 0.000 0.804 109 K HN 0.574 nan 8.250 nan 0.000 0.496 110 Q N 1.060 120.882 119.800 0.037 0.000 2.443 110 Q HA -0.168 4.169 4.340 -0.004 0.000 0.337 110 Q C -0.924 175.226 176.000 0.251 0.000 1.401 110 Q CA 0.082 56.038 55.803 0.256 0.000 0.943 110 Q CB -1.399 27.471 28.738 0.218 0.000 1.177 110 Q HN 0.382 nan 8.270 nan 0.000 0.394 111 L N 0.632 121.982 121.223 0.211 0.000 2.499 111 L HA 0.016 4.354 4.340 -0.004 0.000 0.273 111 L C 1.070 178.099 176.870 0.265 0.000 1.195 111 L CA -0.020 54.938 54.840 0.195 0.000 0.882 111 L CB 0.218 42.357 42.059 0.134 0.000 1.133 111 L HN 0.394 nan 8.230 nan 0.000 0.483 112 L N 5.666 126.984 121.223 0.158 0.000 2.449 112 L HA 0.109 4.446 4.340 -0.004 0.000 0.266 112 L C 0.012 176.967 176.870 0.142 0.000 1.321 112 L CA 0.021 54.932 54.840 0.118 0.000 1.194 112 L CB -0.394 41.715 42.059 0.084 0.000 1.384 112 L HN 0.492 nan 8.230 nan 0.000 0.438 113 L N 2.582 123.907 121.223 0.171 0.000 2.399 113 L HA 0.324 4.661 4.340 -0.004 0.000 0.265 113 L C 0.596 177.534 176.870 0.113 0.000 1.089 113 L CA -1.079 53.862 54.840 0.169 0.000 0.802 113 L CB 0.800 42.965 42.059 0.177 0.000 1.180 113 L HN 0.455 nan 8.230 nan 0.000 0.454 114 H N 0.523 119.653 119.070 0.100 0.000 2.836 114 H HA -0.026 4.528 4.556 -0.004 0.000 0.368 114 H C -0.016 175.376 175.328 0.106 0.000 1.164 114 H CA -0.038 56.017 56.048 0.012 0.000 1.425 114 H CB 0.047 29.694 29.762 -0.191 0.000 1.414 114 H HN 0.696 nan 8.280 nan 0.000 0.614 115 H N -2.072 117.177 119.070 0.298 0.000 3.047 115 H HA -0.184 4.369 4.556 -0.004 0.000 0.263 115 H C 0.294 175.833 175.328 0.351 0.000 1.168 115 H CA 1.072 57.291 56.048 0.283 0.000 1.152 115 H CB -2.659 27.333 29.762 0.383 0.000 1.278 115 H HN 0.933 nan 8.280 nan 0.000 0.339 116 T N -2.942 111.841 114.554 0.382 0.000 2.949 116 T HA 0.649 4.997 4.350 -0.004 0.000 0.287 116 T C 1.485 176.304 174.700 0.198 0.000 1.034 116 T CA -0.950 61.330 62.100 0.300 0.000 1.018 116 T CB 1.716 70.581 68.868 -0.006 0.000 1.135 116 T HN 0.111 nan 8.240 nan 0.000 0.532 117 L N 0.784 122.070 121.223 0.106 0.000 2.599 117 L HA 0.276 4.614 4.340 -0.004 0.000 0.230 117 L C 1.988 178.870 176.870 0.020 0.000 1.141 117 L CA 0.643 55.520 54.840 0.062 0.000 0.877 117 L CB -0.830 41.220 42.059 -0.015 0.000 1.009 117 L HN 1.224 nan 8.230 nan 0.000 0.447 118 G N 1.272 110.073 108.800 0.002 0.000 2.141 118 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.231 118 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.231 118 G C 0.397 175.286 174.900 -0.019 0.000 0.984 118 G CA 0.466 45.570 45.100 0.006 0.000 0.660 118 G HN 0.567 nan 8.290 nan 0.000 0.525 119 N N -0.343 118.320 118.700 -0.062 0.000 2.170 119 N HA 0.406 5.143 4.740 -0.004 0.000 0.222 119 N C 1.536 177.000 175.510 -0.075 0.000 1.218 119 N CA 0.769 53.784 53.050 -0.059 0.000 0.889 119 N CB 0.038 38.487 38.487 -0.063 0.000 1.083 119 N HN 1.525 nan 8.380 nan 0.000 0.520 120 G N 0.455 109.179 108.800 -0.126 0.000 2.162 120 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.260 120 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.260 120 G C -0.578 174.246 174.900 -0.128 0.000 0.976 120 G CA 0.438 45.486 45.100 -0.087 0.000 0.655 120 G HN 0.640 nan 8.290 nan 0.000 0.533 121 D N -0.452 119.803 120.400 -0.243 0.000 2.396 121 D HA 0.548 5.186 4.640 -0.004 0.000 0.225 121 D C 0.679 176.836 176.300 -0.240 0.000 1.121 121 D CA -0.940 52.966 54.000 -0.156 0.000 0.853 121 D CB -0.062 40.645 40.800 -0.155 0.000 1.043 121 D HN 0.052 nan 8.370 nan 0.000 0.500 122 F N 1.341 121.306 119.950 0.025 0.000 2.693 122 F HA 0.074 4.599 4.527 -0.004 0.000 0.303 122 F C 2.308 178.199 175.800 0.151 0.000 1.097 122 F CA 0.160 58.239 58.000 0.131 0.000 1.330 122 F CB 0.480 39.477 39.000 -0.005 0.000 1.067 122 F HN 0.405 nan 8.300 nan 0.000 0.565 123 T N -4.460 110.177 114.554 0.138 0.000 3.037 123 T HA -0.002 4.345 4.350 -0.004 0.000 0.251 123 T C 1.981 176.643 174.700 -0.063 0.000 1.079 123 T CA 0.773 62.925 62.100 0.087 0.000 1.067 123 T CB -0.431 68.454 68.868 0.028 0.000 0.948 123 T HN 0.100 nan 8.240 nan 0.000 0.496 124 V N 0.843 120.591 119.914 -0.276 0.000 2.332 124 V HA -0.065 4.052 4.120 -0.004 0.000 0.248 124 V C 1.996 177.862 176.094 -0.381 0.000 1.055 124 V CA 1.793 63.836 62.300 -0.429 0.000 1.038 124 V CB -0.841 30.623 31.823 -0.598 0.000 0.651 124 V HN 0.523 nan 8.190 nan 0.000 0.450 125 F N -0.075 119.834 119.950 -0.069 0.000 2.293 125 F HA 0.038 4.563 4.527 -0.004 0.000 0.297 125 F C 2.338 178.074 175.800 -0.108 0.000 1.089 125 F CA 1.504 59.442 58.000 -0.103 0.000 1.377 125 F CB -1.320 37.559 39.000 -0.202 0.000 1.051 125 F HN 0.357 nan 8.300 nan 0.000 0.511 126 H N 0.638 119.657 119.070 -0.086 0.000 2.319 126 H HA -0.151 4.403 4.556 -0.004 0.000 0.299 126 H C 2.472 177.569 175.328 -0.384 0.000 1.092 126 H CA 1.635 57.428 56.048 -0.426 0.000 1.302 126 H CB 0.082 29.753 29.762 -0.151 0.000 1.373 126 H HN 0.121 nan 8.280 nan 0.000 0.497 127 R N -0.191 120.167 120.500 -0.237 0.000 2.081 127 R HA -0.142 4.195 4.340 -0.004 0.000 0.235 127 R C 2.694 178.886 176.300 -0.180 0.000 1.131 127 R CA 1.858 57.798 56.100 -0.268 0.000 0.960 127 R CB -0.102 30.069 30.300 -0.215 0.000 0.856 127 R HN 0.413 nan 8.270 nan 0.000 0.436 128 M N -0.435 119.097 119.600 -0.112 0.000 2.080 128 M HA -0.186 4.291 4.480 -0.004 0.000 0.260 128 M C 2.336 178.591 176.300 -0.075 0.000 1.068 128 M CA 1.569 56.833 55.300 -0.059 0.000 1.109 128 M CB -0.183 32.431 32.600 0.022 0.000 1.342 128 M HN 0.038 nan 8.290 nan 0.000 0.405 129 S N 0.241 115.873 115.700 -0.112 0.000 2.399 129 S HA -0.112 4.356 4.470 -0.004 0.000 0.231 129 S C 1.975 176.500 174.600 -0.125 0.000 1.022 129 S CA 1.544 59.679 58.200 -0.107 0.000 0.983 129 S CB -0.370 62.718 63.200 -0.187 0.000 0.803 129 S HN 0.652 nan 8.310 nan 0.000 0.480 130 S N 2.162 117.753 115.700 -0.180 0.000 2.469 130 S HA -0.022 4.445 4.470 -0.004 0.000 0.238 130 S C 1.395 175.915 174.600 -0.134 0.000 0.998 130 S CA 0.702 58.820 58.200 -0.136 0.000 0.957 130 S CB -0.455 62.638 63.200 -0.178 0.000 0.764 130 S HN 0.498 nan 8.310 nan 0.000 0.514 131 N N 1.873 120.486 118.700 -0.146 0.000 2.459 131 N HA 0.079 4.816 4.740 -0.004 0.000 0.181 131 N C 1.325 176.656 175.510 -0.298 0.000 1.046 131 N CA 1.495 54.439 53.050 -0.175 0.000 0.904 131 N CB -0.081 38.328 38.487 -0.130 0.000 0.964 131 N HN 0.797 nan 8.380 nan 0.000 0.444 132 I N -3.032 117.364 120.570 -0.289 0.000 3.813 132 I HA 0.333 4.500 4.170 -0.004 0.000 0.323 132 I C -0.614 175.325 176.117 -0.296 0.000 1.536 132 I CA -0.405 60.615 61.300 -0.466 0.000 1.083 132 I CB 0.441 38.283 38.000 -0.263 0.000 1.265 132 I HN -0.271 nan 8.210 nan 0.000 0.507 133 S N 0.752 116.362 115.700 -0.149 0.000 2.566 133 S HA 0.329 4.797 4.470 -0.004 0.000 0.298 133 S C 0.572 175.277 174.600 0.175 0.000 1.083 133 S CA -0.453 57.811 58.200 0.107 0.000 0.978 133 S CB 2.679 65.966 63.200 0.144 0.000 1.073 133 S HN 0.309 nan 8.310 nan 0.000 0.491 134 E N 1.157 121.517 120.200 0.266 0.000 2.152 134 E HA 0.037 4.385 4.350 -0.004 0.000 0.192 134 E C 0.511 177.196 176.600 0.141 0.000 0.983 134 E CA 1.123 57.657 56.400 0.222 0.000 0.818 134 E CB 0.272 30.067 29.700 0.159 0.000 0.758 134 E HN 0.593 nan 8.360 nan 0.000 0.467 135 T N -1.753 112.884 114.554 0.138 0.000 2.733 135 T HA 0.454 4.802 4.350 -0.004 0.000 0.312 135 T C -1.510 173.285 174.700 0.158 0.000 1.590 135 T CA -0.163 62.009 62.100 0.121 0.000 1.005 135 T CB 1.019 69.951 68.868 0.107 0.000 1.528 135 T HN 0.157 nan 8.240 nan 0.000 0.496 136 T N -0.347 114.310 114.554 0.171 0.000 2.883 136 T HA 0.905 5.252 4.350 -0.004 0.000 0.296 136 T C -1.186 173.635 174.700 0.202 0.000 1.117 136 T CA -0.351 61.899 62.100 0.250 0.000 1.006 136 T CB 1.677 70.766 68.868 0.369 0.000 1.191 136 T HN 1.220 nan 8.240 nan 0.000 0.508 137 A N 1.593 124.517 122.820 0.173 0.000 2.455 137 A HA 0.788 5.105 4.320 -0.004 0.000 0.300 137 A C -0.977 176.613 177.584 0.010 0.000 1.040 137 A CA -0.868 51.226 52.037 0.095 0.000 0.697 137 A CB 1.853 20.887 19.000 0.058 0.000 1.265 137 A HN 1.034 nan 8.150 nan 0.000 0.407 138 M N 3.920 123.515 119.600 -0.008 0.000 2.018 138 M HA 0.507 4.984 4.480 -0.004 0.000 0.311 138 M C -1.617 174.676 176.300 -0.011 0.000 0.928 138 M CA -0.844 54.421 55.300 -0.058 0.000 0.911 138 M CB 0.419 32.986 32.600 -0.054 0.000 1.447 138 M HN 0.481 nan 8.290 nan 0.000 0.407 139 I N 4.799 125.352 120.570 -0.028 0.000 2.416 139 I HA 0.267 4.435 4.170 -0.004 0.000 0.288 139 I C 1.118 177.218 176.117 -0.029 0.000 1.051 139 I CA 0.268 61.553 61.300 -0.025 0.000 1.375 139 I CB 0.445 38.424 38.000 -0.035 0.000 1.407 139 I HN 0.894 nan 8.210 nan 0.000 0.516 140 T N -0.107 114.433 114.554 -0.023 0.000 3.058 140 T HA 0.184 4.531 4.350 -0.004 0.000 0.278 140 T C 0.083 174.764 174.700 -0.032 0.000 0.974 140 T CA -0.265 61.817 62.100 -0.030 0.000 0.893 140 T CB 0.234 69.090 68.868 -0.021 0.000 1.138 140 T HN 0.453 nan 8.240 nan 0.000 0.529 141 D N 0.355 120.736 120.400 -0.031 0.000 2.602 141 D HA 0.309 4.947 4.640 -0.004 0.000 0.245 141 D C 0.659 176.933 176.300 -0.043 0.000 1.325 141 D CA -0.808 53.172 54.000 -0.033 0.000 0.952 141 D CB 1.389 42.173 40.800 -0.026 0.000 1.317 141 D HN -0.033 nan 8.370 nan 0.000 0.577 142 I N 3.947 124.488 120.570 -0.048 0.000 2.248 142 I HA -0.221 3.947 4.170 -0.004 0.000 0.248 142 I C 1.355 177.427 176.117 -0.075 0.000 1.107 142 I CA 1.488 62.751 61.300 -0.062 0.000 1.373 142 I CB -0.126 37.841 38.000 -0.055 0.000 1.055 142 I HN 0.392 nan 8.210 nan 0.000 0.418 143 N N -0.090 118.574 118.700 -0.059 0.000 2.188 143 N HA -0.115 4.623 4.740 -0.004 0.000 0.184 143 N C 1.683 177.153 175.510 -0.066 0.000 1.018 143 N CA 1.927 54.941 53.050 -0.060 0.000 0.858 143 N CB -0.589 37.873 38.487 -0.042 0.000 0.989 143 N HN 0.608 nan 8.380 nan 0.000 0.426 144 T N -3.215 111.306 114.554 -0.056 0.000 3.092 144 T HA 0.493 4.841 4.350 -0.004 0.000 0.258 144 T C 1.620 176.285 174.700 -0.057 0.000 1.031 144 T CA 0.207 62.278 62.100 -0.048 0.000 0.925 144 T CB 0.382 69.234 68.868 -0.026 0.000 1.036 144 T HN 0.083 nan 8.240 nan 0.000 0.544 145 A N 2.883 125.655 122.820 -0.080 0.000 1.898 145 A HA 0.225 4.542 4.320 -0.004 0.000 0.216 145 A C 0.065 177.581 177.584 -0.112 0.000 1.181 145 A CA 0.795 52.783 52.037 -0.081 0.000 0.620 145 A CB -1.436 17.512 19.000 -0.087 0.000 0.819 145 A HN 0.452 nan 8.150 nan 0.000 0.442 146 P HA -0.169 nan 4.420 nan 0.000 0.215 146 P C 1.806 179.078 177.300 -0.047 0.000 1.157 146 P CA 2.102 64.965 63.100 -0.394 0.000 0.868 146 P CB -0.171 31.120 31.700 -0.682 0.000 0.788 147 A N 0.071 122.866 122.820 -0.042 0.000 1.927 147 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 147 A C 2.231 179.837 177.584 0.038 0.000 1.185 147 A CA 1.842 53.889 52.037 0.018 0.000 0.639 147 A CB -1.237 17.763 19.000 -0.000 0.000 0.820 147 A HN 0.119 nan 8.150 nan 0.000 0.451 148 E N -0.293 119.920 120.200 0.022 0.000 2.072 148 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 148 E C 2.032 178.660 176.600 0.048 0.000 0.985 148 E CA 1.097 57.516 56.400 0.031 0.000 0.801 148 E CB -0.401 29.309 29.700 0.016 0.000 0.750 148 E HN 0.739 nan 8.360 nan 0.000 0.452 149 I N 1.746 122.355 120.570 0.065 0.000 2.099 149 I HA -0.308 3.859 4.170 -0.004 0.000 0.239 149 I C 1.989 178.158 176.117 0.087 0.000 1.066 149 I CA 1.441 62.793 61.300 0.088 0.000 1.324 149 I CB -0.314 37.787 38.000 0.169 0.000 1.037 149 I HN -0.027 nan 8.210 nan 0.000 0.401 150 D N 0.286 120.762 120.400 0.128 0.000 2.133 150 D HA -0.227 4.411 4.640 -0.004 0.000 0.195 150 D C 2.182 178.516 176.300 0.056 0.000 0.997 150 D CA 1.151 55.200 54.000 0.082 0.000 0.840 150 D CB -0.368 40.491 40.800 0.098 0.000 0.947 150 D HN 0.259 nan 8.370 nan 0.000 0.452 151 R N 0.114 120.650 120.500 0.061 0.000 2.081 151 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 151 R C 2.177 178.516 176.300 0.065 0.000 1.131 151 R CA 1.382 57.518 56.100 0.059 0.000 0.960 151 R CB -0.440 29.893 30.300 0.055 0.000 0.856 151 R HN 0.193 nan 8.270 nan 0.000 0.436 152 C N 0.139 119.476 119.300 0.062 0.000 2.440 152 C HA 0.006 4.464 4.460 -0.004 0.000 0.278 152 C C 2.544 177.577 174.990 0.072 0.000 1.295 152 C CA 0.358 59.416 59.018 0.068 0.000 1.738 152 C CB -0.693 27.078 27.740 0.052 0.000 1.987 152 C HN 0.512 nan 8.230 nan 0.000 0.492 153 I N 0.564 121.167 120.570 0.055 0.000 2.202 153 I HA -0.188 3.980 4.170 -0.004 0.000 0.242 153 I C 2.819 178.989 176.117 0.089 0.000 1.091 153 I CA 1.435 62.769 61.300 0.057 0.000 1.368 153 I CB -0.589 37.415 38.000 0.006 0.000 1.058 153 I HN 0.311 nan 8.210 nan 0.000 0.410 154 R N 0.736 121.276 120.500 0.067 0.000 2.094 154 R HA -0.213 4.124 4.340 -0.004 0.000 0.239 154 R C 2.239 178.626 176.300 0.145 0.000 1.137 154 R CA 2.498 58.655 56.100 0.094 0.000 0.943 154 R CB -0.546 29.796 30.300 0.069 0.000 0.850 154 R HN 0.241 nan 8.270 nan 0.000 0.433 155 T N 0.117 114.741 114.554 0.117 0.000 2.684 155 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 155 T C 1.770 176.550 174.700 0.132 0.000 1.036 155 T CA 2.010 64.180 62.100 0.117 0.000 1.148 155 T CB -0.432 68.496 68.868 0.102 0.000 0.863 155 T HN 0.436 nan 8.240 nan 0.000 0.436 156 T N 0.629 115.268 114.554 0.140 0.000 2.708 156 T HA -0.110 4.238 4.350 -0.004 0.000 0.266 156 T C 1.626 176.419 174.700 0.155 0.000 1.037 156 T CA 1.348 63.531 62.100 0.137 0.000 1.146 156 T CB -0.461 68.491 68.868 0.140 0.000 0.865 156 T HN 0.505 nan 8.240 nan 0.000 0.435 157 Y N 1.183 121.517 120.300 0.055 0.000 2.220 157 Y HA -0.063 4.484 4.550 -0.004 0.000 0.291 157 Y C 2.230 178.164 175.900 0.057 0.000 1.129 157 Y CA 0.773 58.904 58.100 0.052 0.000 1.161 157 Y CB -0.204 38.283 38.460 0.045 0.000 0.997 157 Y HN -0.037 nan 8.280 nan 0.000 0.522 158 V N -0.315 119.745 119.914 0.244 0.000 2.302 158 V HA -0.205 3.912 4.120 -0.004 0.000 0.243 158 V C 2.443 178.602 176.094 0.108 0.000 1.036 158 V CA 1.869 64.268 62.300 0.164 0.000 1.020 158 V CB -0.914 31.021 31.823 0.188 0.000 0.657 158 V HN 0.571 nan 8.190 nan 0.000 0.453 159 S N -0.973 114.791 115.700 0.107 0.000 2.555 159 S HA -0.135 4.333 4.470 -0.004 0.000 0.230 159 S C 1.018 175.692 174.600 0.125 0.000 0.978 159 S CA 0.173 58.435 58.200 0.104 0.000 0.934 159 S CB -0.384 62.858 63.200 0.070 0.000 0.766 159 S HN 0.583 nan 8.310 nan 0.000 0.533 160 Q N 1.012 120.846 119.800 0.056 0.000 2.423 160 Q HA -0.147 4.191 4.340 -0.004 0.000 0.332 160 Q C -0.690 175.287 176.000 -0.038 0.000 1.355 160 Q CA 0.971 56.762 55.803 -0.020 0.000 0.947 160 Q CB -1.084 27.570 28.738 -0.140 0.000 1.189 160 Q HN 0.650 nan 8.270 nan 0.000 0.418 161 R N -0.802 119.682 120.500 -0.027 0.000 2.771 161 R HA 0.553 4.891 4.340 -0.004 0.000 0.274 161 R C -2.580 173.752 176.300 0.054 0.000 0.987 161 R CA -2.330 53.727 56.100 -0.073 0.000 0.908 161 R CB 0.832 31.034 30.300 -0.163 0.000 1.213 161 R HN -0.125 nan 8.270 nan 0.000 0.468 162 P HA 0.075 nan 4.420 nan 0.000 0.267 162 P C -0.580 176.830 177.300 0.184 0.000 1.200 162 P CA -0.063 63.130 63.100 0.155 0.000 0.772 162 P CB 0.572 32.378 31.700 0.176 0.000 0.855 163 V N 3.251 123.272 119.914 0.177 0.000 2.823 163 V HA 0.351 4.469 4.120 -0.004 0.000 0.312 163 V C -1.035 175.183 176.094 0.207 0.000 1.072 163 V CA -0.644 61.765 62.300 0.182 0.000 0.937 163 V CB 1.987 33.892 31.823 0.137 0.000 1.013 163 V HN 0.395 nan 8.190 nan 0.000 0.430 164 Y N 4.745 125.090 120.300 0.075 0.000 2.328 164 Y HA 0.747 5.294 4.550 -0.004 0.000 0.337 164 Y C -0.918 174.964 175.900 -0.030 0.000 0.966 164 Y CA -0.725 57.387 58.100 0.021 0.000 1.136 164 Y CB 1.615 40.098 38.460 0.037 0.000 1.170 164 Y HN 0.563 nan 8.280 nan 0.000 0.470 165 L N 6.864 127.866 121.223 -0.368 0.000 2.372 165 L HA 0.717 5.055 4.340 -0.004 0.000 0.273 165 L C -0.451 176.183 176.870 -0.392 0.000 0.989 165 L CA -0.246 54.449 54.840 -0.242 0.000 0.841 165 L CB 1.270 43.250 42.059 -0.132 0.000 1.225 165 L HN 0.759 nan 8.230 nan 0.000 0.414 166 G N 4.964 113.610 108.800 -0.257 0.000 2.332 166 G HA2 0.574 4.532 3.960 -0.004 0.000 0.310 166 G HA3 0.574 4.532 3.960 -0.004 0.000 0.310 166 G C -1.381 173.457 174.900 -0.102 0.000 1.123 166 G CA -0.362 44.630 45.100 -0.180 0.000 0.873 166 G HN 0.380 nan 8.290 nan 0.000 0.460 167 L N 3.940 125.115 121.223 -0.079 0.000 2.427 167 L HA 0.395 4.733 4.340 -0.004 0.000 0.264 167 L C -2.271 174.577 176.870 -0.037 0.000 0.989 167 L CA -2.436 52.372 54.840 -0.054 0.000 0.865 167 L CB 2.011 44.039 42.059 -0.052 0.000 1.209 167 L HN 0.289 nan 8.230 nan 0.000 0.430 168 P HA 0.098 nan 4.420 nan 0.000 0.267 168 P C 0.574 177.861 177.300 -0.023 0.000 1.205 168 P CA 0.042 63.102 63.100 -0.067 0.000 0.765 168 P CB 0.932 32.581 31.700 -0.086 0.000 0.828 169 A N 4.491 127.318 122.820 0.012 0.000 1.997 169 A HA -0.284 4.033 4.320 -0.004 0.000 0.221 169 A C 1.799 179.400 177.584 0.028 0.000 1.172 169 A CA 2.470 54.544 52.037 0.062 0.000 0.645 169 A CB -1.545 17.540 19.000 0.143 0.000 0.813 169 A HN 0.784 nan 8.150 nan 0.000 0.454 170 N N -1.294 117.406 118.700 0.001 0.000 2.331 170 N HA -0.018 4.720 4.740 -0.004 0.000 0.180 170 N C 1.228 176.732 175.510 -0.011 0.000 1.019 170 N CA 1.006 54.052 53.050 -0.007 0.000 0.881 170 N CB -0.179 38.294 38.487 -0.023 0.000 0.972 170 N HN 0.260 nan 8.380 nan 0.000 0.435 171 L N 0.988 122.201 121.223 -0.016 0.000 2.162 171 L HA 0.059 4.397 4.340 -0.004 0.000 0.205 171 L C 2.510 179.374 176.870 -0.011 0.000 1.086 171 L CA 0.602 55.429 54.840 -0.020 0.000 0.778 171 L CB -0.868 41.172 42.059 -0.031 0.000 0.928 171 L HN 0.360 nan 8.230 nan 0.000 0.446 172 V N -2.655 117.259 119.914 0.001 0.000 2.469 172 V HA -0.210 3.907 4.120 -0.004 0.000 0.251 172 V C 1.750 177.859 176.094 0.024 0.000 1.064 172 V CA 2.048 64.357 62.300 0.014 0.000 1.066 172 V CB -0.650 31.191 31.823 0.030 0.000 0.667 172 V HN 0.320 nan 8.190 nan 0.000 0.461 173 D N 0.220 120.631 120.400 0.019 0.000 2.348 173 D HA 0.240 4.878 4.640 -0.004 0.000 0.211 173 D C 0.990 177.295 176.300 0.008 0.000 0.998 173 D CA 0.133 54.145 54.000 0.019 0.000 0.873 173 D CB -0.112 40.698 40.800 0.017 0.000 0.925 173 D HN 0.451 nan 8.370 nan 0.000 0.524 174 L N 1.407 122.629 121.223 -0.002 0.000 2.506 174 L HA 0.027 4.365 4.340 -0.004 0.000 0.281 174 L C 1.119 177.982 176.870 -0.011 0.000 1.228 174 L CA 0.300 55.133 54.840 -0.011 0.000 0.850 174 L CB 0.173 42.218 42.059 -0.023 0.000 1.110 174 L HN 0.009 nan 8.230 nan 0.000 0.496 175 T N 0.105 114.650 114.554 -0.014 0.000 2.929 175 T HA 0.687 5.034 4.350 -0.004 0.000 0.284 175 T C -0.317 174.362 174.700 -0.034 0.000 1.014 175 T CA -0.765 61.328 62.100 -0.012 0.000 1.051 175 T CB 1.956 70.822 68.868 -0.002 0.000 1.028 175 T HN 0.501 nan 8.240 nan 0.000 0.485 176 V N -1.612 118.279 119.914 -0.039 0.000 3.078 176 V HA 0.797 4.915 4.120 -0.004 0.000 0.311 176 V C -3.259 172.814 176.094 -0.035 0.000 1.138 176 V CA -3.322 58.933 62.300 -0.075 0.000 1.007 176 V CB 1.581 33.296 31.823 -0.180 0.000 1.045 176 V HN 0.716 nan 8.190 nan 0.000 0.432 177 P HA 0.280 nan 4.420 nan 0.000 0.267 177 P C 0.637 177.959 177.300 0.037 0.000 1.209 177 P CA 0.483 63.583 63.100 -0.000 0.000 0.763 177 P CB 1.126 32.821 31.700 -0.007 0.000 0.816 178 A N 3.433 126.283 122.820 0.050 0.000 2.121 178 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 178 A C 2.050 179.681 177.584 0.078 0.000 1.154 178 A CA 1.809 53.892 52.037 0.078 0.000 0.679 178 A CB -1.268 17.767 19.000 0.057 0.000 0.795 178 A HN 0.571 nan 8.150 nan 0.000 0.458 179 S N -0.523 115.210 115.700 0.055 0.000 2.453 179 S HA -0.074 4.394 4.470 -0.004 0.000 0.231 179 S C 1.585 176.223 174.600 0.065 0.000 1.005 179 S CA 1.005 59.233 58.200 0.047 0.000 0.949 179 S CB -0.474 62.743 63.200 0.029 0.000 0.774 179 S HN 0.212 nan 8.310 nan 0.000 0.510 180 L N 0.844 122.121 121.223 0.090 0.000 2.211 180 L HA -0.034 4.303 4.340 -0.004 0.000 0.216 180 L C 2.079 179.053 176.870 0.175 0.000 1.092 180 L CA 1.162 56.087 54.840 0.142 0.000 0.767 180 L CB -1.244 40.926 42.059 0.185 0.000 0.894 180 L HN 0.371 nan 8.230 nan 0.000 0.437 181 L N -1.177 120.126 121.223 0.134 0.000 2.375 181 L HA -0.017 4.320 4.340 -0.004 0.000 0.215 181 L C 1.857 178.740 176.870 0.022 0.000 1.108 181 L CA 0.970 55.844 54.840 0.055 0.000 0.830 181 L CB -0.920 41.151 42.059 0.020 0.000 0.959 181 L HN 0.250 nan 8.230 nan 0.000 0.457 182 D N -0.783 119.637 120.400 0.033 0.000 2.312 182 D HA -0.054 4.584 4.640 -0.004 0.000 0.211 182 D C 0.539 176.848 176.300 0.016 0.000 0.964 182 D CA 0.569 54.581 54.000 0.019 0.000 0.877 182 D CB 0.114 40.926 40.800 0.021 0.000 0.924 182 D HN 0.219 nan 8.370 nan 0.000 0.515 183 T N 3.608 118.178 114.554 0.026 0.000 2.744 183 T HA 0.323 4.670 4.350 -0.004 0.000 0.291 183 T C -2.253 172.453 174.700 0.011 0.000 0.957 183 T CA -1.421 60.692 62.100 0.020 0.000 1.002 183 T CB 2.017 70.902 68.868 0.029 0.000 0.919 183 T HN -0.018 nan 8.240 nan 0.000 0.468 184 P HA 0.292 nan 4.420 nan 0.000 0.274 184 P C -0.027 177.261 177.300 -0.020 0.000 1.237 184 P CA -0.650 62.436 63.100 -0.022 0.000 0.793 184 P CB 0.636 32.319 31.700 -0.028 0.000 0.977 185 I N 0.816 121.360 120.570 -0.044 0.000 2.710 185 I HA -0.026 4.142 4.170 -0.004 0.000 0.286 185 I C 1.017 177.112 176.117 -0.036 0.000 1.181 185 I CA 0.138 61.416 61.300 -0.037 0.000 1.430 185 I CB -0.186 37.777 38.000 -0.062 0.000 1.367 185 I HN 0.309 nan 8.210 nan 0.000 0.577 186 D N 6.541 126.937 120.400 -0.006 0.000 2.346 186 D HA 0.107 4.744 4.640 -0.004 0.000 0.260 186 D C 0.133 176.440 176.300 0.013 0.000 1.252 186 D CA -0.017 53.989 54.000 0.010 0.000 0.895 186 D CB 0.914 41.732 40.800 0.030 0.000 1.097 186 D HN 0.245 nan 8.370 nan 0.000 0.489 187 L N 2.825 124.051 121.223 0.005 0.000 2.728 187 L HA 0.170 4.508 4.340 -0.004 0.000 0.238 187 L C 0.790 177.744 176.870 0.140 0.000 1.143 187 L CA 0.031 54.892 54.840 0.034 0.000 0.937 187 L CB -0.703 41.271 42.059 -0.141 0.000 1.225 187 L HN 0.385 nan 8.230 nan 0.000 0.507 188 S N -0.649 115.123 115.700 0.120 0.000 2.652 188 S HA 0.614 5.081 4.470 -0.004 0.000 0.270 188 S C -0.058 174.643 174.600 0.170 0.000 1.243 188 S CA -0.610 57.686 58.200 0.159 0.000 0.999 188 S CB 1.253 64.540 63.200 0.146 0.000 0.973 188 S HN 0.092 nan 8.310 nan 0.000 0.544 189 L N 1.275 122.635 121.223 0.229 0.000 2.325 189 L HA 0.466 4.804 4.340 -0.004 0.000 0.279 189 L C 0.386 177.441 176.870 0.308 0.000 1.054 189 L CA -0.896 54.088 54.840 0.241 0.000 0.804 189 L CB 1.108 43.281 42.059 0.191 0.000 1.200 189 L HN 0.709 nan 8.230 nan 0.000 0.436 190 K N 2.951 123.485 120.400 0.224 0.000 2.382 190 K HA 0.165 4.483 4.320 -0.004 0.000 0.275 190 K C -2.254 174.492 176.600 0.243 0.000 1.009 190 K CA -1.117 55.274 56.287 0.173 0.000 0.970 190 K CB 0.318 32.889 32.500 0.118 0.000 0.934 190 K HN 0.247 nan 8.250 nan 0.000 0.479 191 P HA 0.030 nan 4.420 nan 0.000 0.272 191 P C -0.857 176.518 177.300 0.125 0.000 1.240 191 P CA -0.446 62.628 63.100 -0.043 0.000 0.791 191 P CB 0.490 32.056 31.700 -0.222 0.000 0.978 192 N N 0.812 119.621 118.700 0.182 0.000 2.441 192 N HA -0.014 4.723 4.740 -0.004 0.000 0.251 192 N C -0.090 175.467 175.510 0.079 0.000 1.242 192 N CA 0.274 53.424 53.050 0.167 0.000 0.898 192 N CB -0.347 38.263 38.487 0.205 0.000 1.100 192 N HN 0.478 nan 8.380 nan 0.000 0.443 193 D N 1.348 121.800 120.400 0.086 0.000 2.450 193 D HA 0.069 4.707 4.640 -0.004 0.000 0.247 193 D C -1.599 174.733 176.300 0.053 0.000 1.162 193 D CA -1.144 52.894 54.000 0.064 0.000 0.879 193 D CB 0.846 41.692 40.800 0.077 0.000 1.163 193 D HN 0.265 nan 8.370 nan 0.000 0.472 194 P HA -0.127 nan 4.420 nan 0.000 0.217 194 P C 0.970 178.288 177.300 0.030 0.000 1.150 194 P CA 0.858 63.971 63.100 0.022 0.000 0.832 194 P CB 0.158 31.863 31.700 0.010 0.000 0.787 195 E N -0.205 120.018 120.200 0.039 0.000 2.072 195 E HA -0.141 4.207 4.350 -0.004 0.000 0.190 195 E C 1.929 178.567 176.600 0.062 0.000 0.982 195 E CA 1.062 57.489 56.400 0.046 0.000 0.803 195 E CB -0.490 29.239 29.700 0.048 0.000 0.755 195 E HN 0.044 nan 8.360 nan 0.000 0.453 196 A N 1.359 124.229 122.820 0.084 0.000 1.877 196 A HA -0.244 4.074 4.320 -0.004 0.000 0.216 196 A C 2.104 179.716 177.584 0.046 0.000 1.186 196 A CA 1.730 53.842 52.037 0.125 0.000 0.620 196 A CB -0.702 18.396 19.000 0.164 0.000 0.822 196 A HN 0.466 nan 8.150 nan 0.000 0.443 197 E N -0.325 119.898 120.200 0.039 0.000 2.058 197 E HA -0.281 4.067 4.350 -0.004 0.000 0.194 197 E C 2.034 178.617 176.600 -0.030 0.000 0.997 197 E CA 1.541 57.946 56.400 0.009 0.000 0.801 197 E CB -0.205 29.525 29.700 0.050 0.000 0.746 197 E HN 0.737 nan 8.360 nan 0.000 0.450 198 E N 0.252 120.448 120.200 -0.007 0.000 2.118 198 E HA -0.256 4.091 4.350 -0.004 0.000 0.195 198 E C 2.026 178.606 176.600 -0.035 0.000 0.992 198 E CA 1.242 57.635 56.400 -0.011 0.000 0.804 198 E CB -0.013 29.691 29.700 0.007 0.000 0.741 198 E HN 0.320 nan 8.360 nan 0.000 0.458 199 E N -0.293 119.883 120.200 -0.040 0.000 2.106 199 E HA -0.146 4.201 4.350 -0.004 0.000 0.192 199 E C 2.092 178.554 176.600 -0.230 0.000 0.984 199 E CA 1.020 57.391 56.400 -0.048 0.000 0.806 199 E CB 0.232 29.985 29.700 0.088 0.000 0.750 199 E HN 0.153 nan 8.360 nan 0.000 0.458 200 V N 1.702 121.359 119.914 -0.428 0.000 2.255 200 V HA -0.291 3.827 4.120 -0.004 0.000 0.247 200 V C 2.390 178.343 176.094 -0.236 0.000 1.051 200 V CA 1.340 63.304 62.300 -0.560 0.000 1.018 200 V CB -0.423 31.083 31.823 -0.528 0.000 0.641 200 V HN 0.340 nan 8.190 nan 0.000 0.445 201 I N -0.163 120.342 120.570 -0.108 0.000 2.142 201 I HA -0.163 4.004 4.170 -0.004 0.000 0.240 201 I C 2.631 178.734 176.117 -0.023 0.000 1.078 201 I CA 1.477 62.761 61.300 -0.025 0.000 1.343 201 I CB -1.549 36.452 38.000 0.001 0.000 1.046 201 I HN 0.332 nan 8.210 nan 0.000 0.405 202 E N 0.644 120.827 120.200 -0.029 0.000 2.130 202 E HA -0.247 4.101 4.350 -0.004 0.000 0.196 202 E C 2.006 178.600 176.600 -0.009 0.000 0.998 202 E CA 1.288 57.682 56.400 -0.010 0.000 0.806 202 E CB -0.676 29.023 29.700 -0.002 0.000 0.738 202 E HN 0.548 nan 8.360 nan 0.000 0.459 203 N N -0.391 118.288 118.700 -0.035 0.000 2.142 203 N HA -0.121 4.617 4.740 -0.004 0.000 0.186 203 N C 1.744 177.244 175.510 -0.017 0.000 1.023 203 N CA 1.181 54.215 53.050 -0.025 0.000 0.852 203 N CB 0.233 38.683 38.487 -0.063 0.000 0.998 203 N HN -0.071 nan 8.380 nan 0.000 0.424 204 V N 0.785 120.684 119.914 -0.023 0.000 2.379 204 V HA -0.148 3.970 4.120 -0.004 0.000 0.245 204 V C 2.134 178.254 176.094 0.044 0.000 1.044 204 V CA 1.132 63.442 62.300 0.017 0.000 1.036 204 V CB -0.531 31.333 31.823 0.069 0.000 0.664 204 V HN 0.324 nan 8.190 nan 0.000 0.453 205 L N -0.232 121.013 121.223 0.038 0.000 2.013 205 L HA -0.267 4.071 4.340 -0.004 0.000 0.212 205 L C 2.709 179.603 176.870 0.039 0.000 1.073 205 L CA 1.874 56.740 54.840 0.043 0.000 0.753 205 L CB -0.664 41.413 42.059 0.030 0.000 0.890 205 L HN 0.344 nan 8.230 nan 0.000 0.432 206 Q N 0.461 120.277 119.800 0.026 0.000 2.096 206 Q HA -0.191 4.147 4.340 -0.004 0.000 0.204 206 Q C 2.153 178.164 176.000 0.019 0.000 0.982 206 Q CA 1.789 57.605 55.803 0.022 0.000 0.850 206 Q CB -0.477 28.272 28.738 0.018 0.000 0.901 206 Q HN 0.459 nan 8.270 nan 0.000 0.422 207 L N -0.511 120.720 121.223 0.014 0.000 2.079 207 L HA -0.187 4.150 4.340 -0.004 0.000 0.210 207 L C 2.345 179.211 176.870 -0.006 0.000 1.081 207 L CA 1.051 55.890 54.840 -0.001 0.000 0.752 207 L CB -0.398 41.657 42.059 -0.008 0.000 0.896 207 L HN 0.274 nan 8.230 nan 0.000 0.433 208 I N -0.455 120.132 120.570 0.028 0.000 2.286 208 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 208 I C 2.420 178.568 176.117 0.053 0.000 1.104 208 I CA 1.230 62.563 61.300 0.056 0.000 1.397 208 I CB -0.159 37.936 38.000 0.158 0.000 1.072 208 I HN 0.153 nan 8.210 nan 0.000 0.417 209 K N 0.533 120.966 120.400 0.056 0.000 2.280 209 K HA -0.171 4.147 4.320 -0.004 0.000 0.202 209 K C 1.421 178.042 176.600 0.036 0.000 1.047 209 K CA 1.160 57.480 56.287 0.055 0.000 0.942 209 K CB 0.020 32.547 32.500 0.044 0.000 0.739 209 K HN 0.394 nan 8.250 nan 0.000 0.457 210 E N -0.493 119.714 120.200 0.013 0.000 2.481 210 E HA 0.118 4.465 4.350 -0.004 0.000 0.198 210 E C -0.430 176.158 176.600 -0.020 0.000 1.027 210 E CA -0.350 56.050 56.400 0.001 0.000 0.900 210 E CB 0.923 30.620 29.700 -0.004 0.000 0.993 210 E HN 0.151 nan 8.360 nan 0.000 0.482 211 A N 1.045 123.836 122.820 -0.049 0.000 2.301 211 A HA 0.268 4.586 4.320 -0.004 0.000 0.298 211 A C 0.560 178.104 177.584 -0.067 0.000 1.185 211 A CA -0.349 51.626 52.037 -0.104 0.000 0.830 211 A CB 0.821 19.691 19.000 -0.217 0.000 1.112 211 A HN -0.093 nan 8.150 nan 0.000 0.508 212 K N 0.747 121.119 120.400 -0.046 0.000 2.202 212 K HA 0.060 4.378 4.320 -0.004 0.000 0.201 212 K C 0.573 177.195 176.600 0.036 0.000 1.051 212 K CA 1.004 57.302 56.287 0.018 0.000 0.977 212 K CB 0.246 32.750 32.500 0.006 0.000 0.792 212 K HN 0.642 nan 8.250 nan 0.000 0.469 213 N N 0.755 119.415 118.700 -0.066 0.000 2.696 213 N HA 0.159 4.897 4.740 -0.004 0.000 0.308 213 N C -2.919 172.444 175.510 -0.246 0.000 1.915 213 N CA -2.239 50.763 53.050 -0.080 0.000 0.906 213 N CB 0.626 39.077 38.487 -0.060 0.000 1.284 213 N HN -0.081 nan 8.380 nan 0.000 0.488 214 P HA 0.088 nan 4.420 nan 0.000 0.276 214 P C -0.199 176.803 177.300 -0.496 0.000 1.230 214 P CA -0.231 62.463 63.100 -0.676 0.000 0.776 214 P CB 1.385 32.271 31.700 -1.356 0.000 0.888 215 V N 1.841 121.591 119.914 -0.273 0.000 2.919 215 V HA 0.623 4.740 4.120 -0.004 0.000 0.316 215 V C -0.278 175.829 176.094 0.021 0.000 1.077 215 V CA -1.166 61.099 62.300 -0.058 0.000 0.977 215 V CB 1.861 33.660 31.823 -0.040 0.000 1.039 215 V HN 0.299 nan 8.190 nan 0.000 0.441 216 I N 3.611 124.265 120.570 0.141 0.000 2.377 216 I HA 0.509 4.677 4.170 -0.004 0.000 0.293 216 I C -0.935 175.275 176.117 0.156 0.000 0.987 216 I CA -0.611 60.767 61.300 0.129 0.000 1.185 216 I CB 1.761 39.829 38.000 0.114 0.000 1.341 216 I HN 0.560 nan 8.210 nan 0.000 0.455 217 L N 6.997 128.291 121.223 0.120 0.000 2.342 217 L HA 0.698 5.036 4.340 -0.004 0.000 0.276 217 L C -0.203 176.746 176.870 0.132 0.000 0.997 217 L CA -0.209 54.721 54.840 0.152 0.000 0.838 217 L CB 1.226 43.361 42.059 0.126 0.000 1.224 217 L HN 0.661 nan 8.230 nan 0.000 0.416 218 A N 3.465 126.362 122.820 0.127 0.000 2.331 218 A HA 0.659 4.976 4.320 -0.004 0.000 0.283 218 A C -0.570 177.068 177.584 0.091 0.000 1.142 218 A CA -0.271 51.818 52.037 0.086 0.000 0.812 218 A CB 0.446 19.486 19.000 0.065 0.000 1.074 218 A HN 0.755 nan 8.150 nan 0.000 0.497 219 D N 0.614 121.048 120.400 0.056 0.000 2.732 219 D HA 0.618 5.256 4.640 -0.004 0.000 0.292 219 D C 1.288 177.590 176.300 0.003 0.000 1.135 219 D CA 0.241 54.271 54.000 0.050 0.000 1.071 219 D CB 1.604 42.451 40.800 0.079 0.000 1.457 219 D HN 0.438 nan 8.370 nan 0.000 0.547 220 A N -0.099 122.713 122.820 -0.013 0.000 1.896 220 A HA -0.240 4.078 4.320 -0.004 0.000 0.220 220 A C 2.309 179.853 177.584 -0.066 0.000 1.206 220 A CA 2.410 54.417 52.037 -0.051 0.000 0.647 220 A CB -1.223 17.734 19.000 -0.071 0.000 0.828 220 A HN 0.660 nan 8.150 nan 0.000 0.455 221 C N -1.869 117.400 119.300 -0.052 0.000 2.456 221 C HA -0.040 4.418 4.460 -0.004 0.000 0.279 221 C C 2.806 177.810 174.990 0.023 0.000 1.427 221 C CA -0.004 59.026 59.018 0.020 0.000 1.778 221 C CB -2.197 25.593 27.740 0.084 0.000 1.842 221 C HN 0.792 nan 8.230 nan 0.000 0.531 222 C N 2.040 121.329 119.300 -0.017 0.000 2.398 222 C HA -0.160 4.298 4.460 -0.004 0.000 0.276 222 C C 3.192 178.168 174.990 -0.024 0.000 1.222 222 C CA 2.426 61.429 59.018 -0.024 0.000 1.746 222 C CB -1.205 26.521 27.740 -0.023 0.000 2.039 222 C HN 0.775 nan 8.230 nan 0.000 0.470 223 S N 0.594 116.275 115.700 -0.033 0.000 2.356 223 S HA -0.033 4.434 4.470 -0.004 0.000 0.219 223 S C 1.963 176.527 174.600 -0.060 0.000 1.036 223 S CA 0.580 58.765 58.200 -0.024 0.000 0.965 223 S CB -0.559 62.630 63.200 -0.018 0.000 0.864 223 S HN 0.588 nan 8.310 nan 0.000 0.471 224 R N 1.531 121.959 120.500 -0.119 0.000 2.139 224 R HA -0.072 4.265 4.340 -0.004 0.000 0.243 224 R C 0.731 176.744 176.300 -0.477 0.000 1.145 224 R CA 1.682 57.614 56.100 -0.280 0.000 0.976 224 R CB -1.113 28.971 30.300 -0.359 0.000 0.866 224 R HN 0.702 nan 8.270 nan 0.000 0.449 225 H N -0.720 118.324 119.070 -0.044 0.000 2.475 225 H HA 0.129 4.683 4.556 -0.004 0.000 0.276 225 H C -0.599 174.685 175.328 -0.073 0.000 1.126 225 H CA -0.242 55.773 56.048 -0.054 0.000 1.023 225 H CB 0.377 30.116 29.762 -0.039 0.000 1.669 225 H HN 0.016 nan 8.280 nan 0.000 0.573 226 D N 0.510 120.897 120.400 -0.021 0.000 2.775 226 D HA -0.176 4.462 4.640 -0.004 0.000 0.235 226 D C 0.321 176.599 176.300 -0.035 0.000 1.120 226 D CA 0.777 54.758 54.000 -0.032 0.000 0.708 226 D CB -1.164 39.607 40.800 -0.048 0.000 1.084 226 D HN 0.525 nan 8.370 nan 0.000 0.434 227 A N -0.094 122.704 122.820 -0.037 0.000 2.574 227 A HA 0.257 4.575 4.320 -0.004 0.000 0.283 227 A C 1.711 179.255 177.584 -0.067 0.000 1.270 227 A CA -0.077 51.920 52.037 -0.066 0.000 0.945 227 A CB 0.321 19.271 19.000 -0.083 0.000 1.127 227 A HN 0.252 nan 8.150 nan 0.000 0.522 228 K N -0.174 120.200 120.400 -0.043 0.000 2.098 228 K HA 0.103 4.421 4.320 -0.004 0.000 0.203 228 K C 2.216 178.791 176.600 -0.043 0.000 1.051 228 K CA 0.998 57.263 56.287 -0.036 0.000 0.957 228 K CB -0.071 32.424 32.500 -0.008 0.000 0.738 228 K HN 0.396 nan 8.250 nan 0.000 0.447 229 A N 1.681 124.479 122.820 -0.036 0.000 1.902 229 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 229 A C 1.854 179.403 177.584 -0.058 0.000 1.181 229 A CA 1.670 53.685 52.037 -0.037 0.000 0.623 229 A CB -0.362 18.625 19.000 -0.023 0.000 0.818 229 A HN 0.191 nan 8.150 nan 0.000 0.443 230 E N -0.529 119.627 120.200 -0.074 0.000 2.072 230 E HA -0.082 4.266 4.350 -0.004 0.000 0.191 230 E C 2.134 178.653 176.600 -0.135 0.000 0.985 230 E CA 1.718 58.055 56.400 -0.105 0.000 0.801 230 E CB -0.555 29.068 29.700 -0.127 0.000 0.750 230 E HN 0.582 nan 8.360 nan 0.000 0.452 231 T N 0.865 115.341 114.554 -0.130 0.000 2.684 231 T HA -0.221 4.127 4.350 -0.004 0.000 0.267 231 T C 1.809 176.435 174.700 -0.122 0.000 1.036 231 T CA 1.696 63.718 62.100 -0.130 0.000 1.148 231 T CB -0.233 68.577 68.868 -0.097 0.000 0.863 231 T HN 0.118 nan 8.240 nan 0.000 0.436 232 K N 1.307 121.645 120.400 -0.103 0.000 1.987 232 K HA -0.195 4.122 4.320 -0.004 0.000 0.216 232 K C 2.197 178.723 176.600 -0.122 0.000 1.051 232 K CA 1.673 57.891 56.287 -0.114 0.000 0.942 232 K CB -0.114 32.341 32.500 -0.075 0.000 0.722 232 K HN 0.181 nan 8.250 nan 0.000 0.444 233 K N 0.422 120.765 120.400 -0.096 0.000 2.113 233 K HA -0.184 4.133 4.320 -0.004 0.000 0.208 233 K C 2.086 178.610 176.600 -0.127 0.000 1.047 233 K CA 1.517 57.748 56.287 -0.093 0.000 0.928 233 K CB -0.323 32.133 32.500 -0.074 0.000 0.716 233 K HN 0.145 nan 8.250 nan 0.000 0.446 234 L N 1.359 122.493 121.223 -0.149 0.000 2.012 234 L HA -0.160 4.178 4.340 -0.004 0.000 0.210 234 L C 1.918 178.661 176.870 -0.213 0.000 1.073 234 L CA 1.654 56.384 54.840 -0.183 0.000 0.748 234 L CB -0.249 41.695 42.059 -0.192 0.000 0.891 234 L HN 0.153 nan 8.230 nan 0.000 0.431 235 I N -0.357 120.098 120.570 -0.193 0.000 2.286 235 I HA -0.276 3.891 4.170 -0.004 0.000 0.248 235 I C 2.126 178.123 176.117 -0.201 0.000 1.115 235 I CA 1.672 62.844 61.300 -0.214 0.000 1.392 235 I CB -0.420 37.413 38.000 -0.279 0.000 1.065 235 I HN 0.418 nan 8.210 nan 0.000 0.418 236 D N 0.858 121.159 120.400 -0.163 0.000 2.123 236 D HA -0.111 4.527 4.640 -0.004 0.000 0.200 236 D C 2.101 178.361 176.300 -0.067 0.000 0.976 236 D CA 1.122 55.086 54.000 -0.060 0.000 0.831 236 D CB 0.047 40.832 40.800 -0.026 0.000 0.974 236 D HN 0.239 nan 8.370 nan 0.000 0.469 237 L N -0.329 120.817 121.223 -0.127 0.000 2.418 237 L HA 0.100 4.438 4.340 -0.004 0.000 0.218 237 L C 2.112 178.846 176.870 -0.226 0.000 1.125 237 L CA 1.245 56.002 54.840 -0.138 0.000 0.835 237 L CB -0.210 41.772 42.059 -0.130 0.000 0.953 237 L HN 0.229 nan 8.230 nan 0.000 0.454 238 T N -6.091 108.233 114.554 -0.384 0.000 3.000 238 T HA 0.023 4.370 4.350 -0.004 0.000 0.248 238 T C 0.986 175.420 174.700 -0.445 0.000 1.034 238 T CA -0.229 61.414 62.100 -0.761 0.000 1.060 238 T CB 0.307 68.097 68.868 -1.797 0.000 0.983 238 T HN 0.130 nan 8.240 nan 0.000 0.482 239 Q N 0.555 120.257 119.800 -0.163 0.000 2.480 239 Q HA -0.126 4.211 4.340 -0.004 0.000 0.265 239 Q C -0.949 175.234 176.000 0.304 0.000 1.072 239 Q CA 0.459 56.332 55.803 0.117 0.000 1.018 239 Q CB -2.459 26.405 28.738 0.209 0.000 1.433 239 Q HN 0.571 nan 8.270 nan 0.000 0.513 240 F N 0.977 120.930 119.950 0.006 0.000 2.429 240 F HA 0.293 4.817 4.527 -0.004 0.000 0.348 240 F C -1.309 174.489 175.800 -0.002 0.000 1.109 240 F CA -2.739 55.212 58.000 -0.081 0.000 1.232 240 F CB -0.430 38.451 39.000 -0.199 0.000 1.157 240 F HN -0.147 nan 8.300 nan 0.000 0.564 241 P HA 0.195 nan 4.420 nan 0.000 0.265 241 P C -1.086 176.191 177.300 -0.039 0.000 1.187 241 P CA -0.012 63.112 63.100 0.040 0.000 0.766 241 P CB 0.465 32.228 31.700 0.106 0.000 0.820 242 A N 3.303 125.938 122.820 -0.308 0.000 2.330 242 A HA 0.749 5.066 4.320 -0.004 0.000 0.313 242 A C -1.031 176.169 177.584 -0.640 0.000 1.124 242 A CA -0.370 51.538 52.037 -0.215 0.000 0.774 242 A CB 0.360 19.328 19.000 -0.052 0.000 1.198 242 A HN 0.345 nan 8.150 nan 0.000 0.465 243 F N 0.827 120.698 119.950 -0.132 0.000 2.639 243 F HA 0.795 5.320 4.527 -0.004 0.000 0.339 243 F C 0.210 176.021 175.800 0.018 0.000 1.071 243 F CA -0.959 56.925 58.000 -0.194 0.000 0.994 243 F CB 2.054 40.950 39.000 -0.172 0.000 1.341 243 F HN 0.422 nan 8.300 nan 0.000 0.498 244 V N 0.070 120.145 119.914 0.268 0.000 3.049 244 V HA 0.607 4.724 4.120 -0.004 0.000 0.309 244 V C -0.687 175.519 176.094 0.186 0.000 1.148 244 V CA -0.568 61.872 62.300 0.233 0.000 0.990 244 V CB 2.542 34.536 31.823 0.284 0.000 1.039 244 V HN 0.936 nan 8.190 nan 0.000 0.430 245 T N 2.771 117.406 114.554 0.136 0.000 2.874 245 T HA 0.456 4.804 4.350 -0.004 0.000 0.281 245 T C -1.990 172.714 174.700 0.006 0.000 0.994 245 T CA -1.560 60.591 62.100 0.085 0.000 1.015 245 T CB 1.326 70.256 68.868 0.103 0.000 1.028 245 T HN 0.476 nan 8.240 nan 0.000 0.523 246 P HA -0.124 nan 4.420 nan 0.000 0.216 246 P C 1.582 178.829 177.300 -0.089 0.000 1.154 246 P CA 1.297 64.329 63.100 -0.113 0.000 0.865 246 P CB -0.014 31.584 31.700 -0.170 0.000 0.789 247 M N -1.772 117.794 119.600 -0.057 0.000 2.447 247 M HA 0.094 4.571 4.480 -0.004 0.000 0.264 247 M C 1.636 177.913 176.300 -0.039 0.000 1.095 247 M CA 1.477 56.750 55.300 -0.045 0.000 1.125 247 M CB -0.223 32.357 32.600 -0.033 0.000 1.389 247 M HN -0.108 nan 8.290 nan 0.000 0.459 248 G N -0.167 108.620 108.800 -0.023 0.000 3.088 248 G HA2 0.013 3.971 3.960 -0.004 0.000 0.217 248 G HA3 0.013 3.971 3.960 -0.004 0.000 0.217 248 G C 0.318 175.198 174.900 -0.034 0.000 1.159 248 G CA -0.381 44.705 45.100 -0.023 0.000 0.760 248 G HN 0.282 nan 8.290 nan 0.000 0.550 249 K N 0.649 121.020 120.400 -0.048 0.000 2.511 249 K HA 0.231 4.548 4.320 -0.004 0.000 0.277 249 K C 1.490 178.069 176.600 -0.034 0.000 1.025 249 K CA 1.127 57.366 56.287 -0.079 0.000 1.112 249 K CB -0.100 32.295 32.500 -0.175 0.000 0.859 249 K HN 0.306 nan 8.250 nan 0.000 0.485 250 G N 1.802 110.607 108.800 0.008 0.000 2.195 250 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.246 250 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.246 250 G C 0.790 175.664 174.900 -0.043 0.000 0.984 250 G CA 0.665 45.802 45.100 0.062 0.000 0.633 250 G HN 0.749 nan 8.290 nan 0.000 0.525 251 S N -0.196 115.471 115.700 -0.055 0.000 2.461 251 S HA 0.401 4.868 4.470 -0.004 0.000 0.228 251 S C 1.170 175.759 174.600 -0.017 0.000 1.005 251 S CA 0.944 59.120 58.200 -0.040 0.000 0.942 251 S CB -0.183 62.996 63.200 -0.035 0.000 0.776 251 S HN 1.669 nan 8.310 nan 0.000 0.514 252 I N -1.460 119.104 120.570 -0.011 0.000 2.689 252 I HA 0.576 4.744 4.170 -0.004 0.000 0.299 252 I C -1.745 174.311 176.117 -0.102 0.000 1.059 252 I CA -1.049 60.238 61.300 -0.021 0.000 1.055 252 I CB 1.629 39.657 38.000 0.046 0.000 1.243 252 I HN -0.307 nan 8.210 nan 0.000 0.425 253 D N 5.112 125.453 120.400 -0.099 0.000 2.349 253 D HA 0.061 4.698 4.640 -0.004 0.000 0.266 253 D C 0.860 176.961 176.300 -0.332 0.000 1.293 253 D CA 0.286 54.205 54.000 -0.135 0.000 0.926 253 D CB 1.112 41.900 40.800 -0.021 0.000 1.090 253 D HN 0.589 nan 8.370 nan 0.000 0.502 254 E N 1.627 121.472 120.200 -0.591 0.000 2.338 254 E HA -0.125 4.223 4.350 -0.004 0.000 0.197 254 E C 0.624 177.087 176.600 -0.229 0.000 1.007 254 E CA 0.693 56.472 56.400 -1.034 0.000 0.849 254 E CB 0.295 29.571 29.700 -0.705 0.000 0.774 254 E HN 0.290 nan 8.360 nan 0.000 0.506 255 K N 0.830 121.155 120.400 -0.126 0.000 2.440 255 K HA 0.077 4.395 4.320 -0.004 0.000 0.206 255 K C 0.213 176.845 176.600 0.053 0.000 1.025 255 K CA -0.134 56.148 56.287 -0.008 0.000 1.135 255 K CB 0.270 32.709 32.500 -0.101 0.000 0.856 255 K HN 0.154 nan 8.250 nan 0.000 0.502 256 H N 2.547 121.630 119.070 0.022 0.000 2.803 256 H HA 0.058 4.612 4.556 -0.004 0.000 0.330 256 H C -1.803 173.582 175.328 0.096 0.000 1.057 256 H CA -1.257 54.822 56.048 0.052 0.000 1.458 256 H CB 1.604 31.398 29.762 0.052 0.000 1.470 256 H HN -0.152 nan 8.280 nan 0.000 0.560 257 P HA -0.094 nan 4.420 nan 0.000 0.221 257 P C 1.008 178.354 177.300 0.077 0.000 1.145 257 P CA 0.880 63.936 63.100 -0.073 0.000 0.795 257 P CB 0.343 31.954 31.700 -0.149 0.000 0.775 258 R N -1.647 119.016 120.500 0.272 0.000 2.310 258 R HA 0.173 4.510 4.340 -0.004 0.000 0.202 258 R C 0.372 176.745 176.300 0.122 0.000 0.933 258 R CA -0.398 55.853 56.100 0.253 0.000 1.054 258 R CB -1.161 29.330 30.300 0.318 0.000 0.985 258 R HN 0.278 nan 8.270 nan 0.000 0.489 259 F N 0.484 120.448 119.950 0.024 0.000 2.467 259 F HA 0.334 4.859 4.527 -0.004 0.000 0.362 259 F C 1.294 176.934 175.800 -0.267 0.000 1.090 259 F CA -0.257 57.667 58.000 -0.127 0.000 1.202 259 F CB 1.161 40.157 39.000 -0.006 0.000 1.113 259 F HN 0.024 nan 8.300 nan 0.000 0.541 260 G N 2.957 110.927 108.800 -1.384 0.000 2.921 260 G HA2 0.467 4.424 3.960 -0.004 0.000 0.213 260 G HA3 0.467 4.424 3.960 -0.004 0.000 0.213 260 G C 0.435 174.758 174.900 -0.960 0.000 1.143 260 G CA 0.283 44.660 45.100 -1.205 0.000 0.764 260 G HN 1.345 nan 8.290 nan 0.000 0.542 261 G N -1.201 106.646 108.800 -1.589 0.000 2.316 261 G HA2 0.151 4.108 3.960 -0.004 0.000 0.349 261 G HA3 0.151 4.108 3.960 -0.004 0.000 0.349 261 G C -1.237 173.565 174.900 -0.165 0.000 1.274 261 G CA -0.341 44.387 45.100 -0.619 0.000 1.018 261 G HN 0.634 nan 8.290 nan 0.000 0.486 262 V N 1.098 121.051 119.914 0.065 0.000 2.348 262 V HA 0.456 4.573 4.120 -0.004 0.000 0.270 262 V C -0.219 175.954 176.094 0.131 0.000 1.037 262 V CA -0.447 61.917 62.300 0.107 0.000 0.872 262 V CB 0.891 32.731 31.823 0.027 0.000 1.002 262 V HN 0.766 nan 8.190 nan 0.000 0.464 263 Y N 5.539 125.846 120.300 0.010 0.000 2.365 263 Y HA 0.490 5.037 4.550 -0.004 0.000 0.340 263 Y C 0.361 176.228 175.900 -0.055 0.000 1.016 263 Y CA -0.680 57.367 58.100 -0.089 0.000 1.196 263 Y CB 1.342 39.682 38.460 -0.200 0.000 1.167 263 Y HN 0.380 nan 8.280 nan 0.000 0.509 264 V N 6.643 126.224 119.914 -0.554 0.000 2.771 264 V HA 0.364 4.482 4.120 -0.004 0.000 0.355 264 V C 1.004 176.807 176.094 -0.485 0.000 1.289 264 V CA -0.119 61.931 62.300 -0.417 0.000 1.231 264 V CB -0.378 31.329 31.823 -0.194 0.000 1.396 264 V HN 1.215 nan 8.190 nan 0.000 0.628 265 G N 1.731 109.904 108.800 -1.044 0.000 2.614 265 G HA2 -0.424 3.534 3.960 -0.004 0.000 0.303 265 G HA3 -0.424 3.534 3.960 -0.004 0.000 0.303 265 G C 1.065 175.837 174.900 -0.214 0.000 1.270 265 G CA 0.898 45.675 45.100 -0.539 0.000 0.988 265 G HN 0.520 nan 8.290 nan 0.000 0.551 266 T N -0.215 114.294 114.554 -0.076 0.000 2.996 266 T HA 0.014 4.362 4.350 -0.004 0.000 0.271 266 T C 2.059 176.735 174.700 -0.040 0.000 1.126 266 T CA 1.852 63.932 62.100 -0.032 0.000 1.103 266 T CB -0.287 68.577 68.868 -0.006 0.000 0.870 266 T HN 0.376 nan 8.240 nan 0.000 0.528 267 L N 1.331 122.514 121.223 -0.068 0.000 2.628 267 L HA 0.397 4.735 4.340 -0.004 0.000 0.229 267 L C 1.033 177.869 176.870 -0.058 0.000 1.137 267 L CA 0.255 55.065 54.840 -0.049 0.000 0.909 267 L CB -0.333 41.705 42.059 -0.035 0.000 1.137 267 L HN 0.087 nan 8.230 nan 0.000 0.470 268 S N -0.390 115.265 115.700 -0.075 0.000 2.584 268 S HA 0.162 4.630 4.470 -0.004 0.000 0.270 268 S C 0.740 175.336 174.600 -0.006 0.000 1.346 268 S CA -0.309 57.870 58.200 -0.034 0.000 1.018 268 S CB 0.550 63.761 63.200 0.018 0.000 0.899 268 S HN 0.481 nan 8.310 nan 0.000 0.542 269 S N 1.687 117.389 115.700 0.004 0.000 2.558 269 S HA 0.066 4.533 4.470 -0.004 0.000 0.291 269 S C -1.981 172.627 174.600 0.012 0.000 1.306 269 S CA -0.803 57.401 58.200 0.006 0.000 1.056 269 S CB -0.013 63.191 63.200 0.007 0.000 0.836 269 S HN 0.403 nan 8.310 nan 0.000 0.504 270 P HA -0.123 nan 4.420 nan 0.000 0.217 270 P C 1.565 178.869 177.300 0.007 0.000 1.148 270 P CA 1.934 65.038 63.100 0.007 0.000 0.828 270 P CB -0.208 31.495 31.700 0.005 0.000 0.783 271 A N -0.878 121.949 122.820 0.011 0.000 1.902 271 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 271 A C 2.311 179.907 177.584 0.021 0.000 1.181 271 A CA 1.763 53.809 52.037 0.016 0.000 0.623 271 A CB -1.552 17.461 19.000 0.021 0.000 0.818 271 A HN 0.061 nan 8.150 nan 0.000 0.443 272 V N 0.037 119.971 119.914 0.033 0.000 2.407 272 V HA -0.203 3.915 4.120 -0.004 0.000 0.245 272 V C 2.466 178.519 176.094 -0.067 0.000 1.041 272 V CA 2.122 64.441 62.300 0.033 0.000 1.040 272 V CB -0.612 31.274 31.823 0.106 0.000 0.671 272 V HN 0.672 nan 8.190 nan 0.000 0.455 273 K N 0.390 120.801 120.400 0.018 0.000 2.020 273 K HA -0.321 3.996 4.320 -0.004 0.000 0.212 273 K C 2.189 178.747 176.600 -0.069 0.000 1.050 273 K CA 2.421 58.734 56.287 0.043 0.000 0.929 273 K CB -0.136 32.396 32.500 0.052 0.000 0.714 273 K HN 0.457 nan 8.250 nan 0.000 0.443 274 E N 0.271 120.434 120.200 -0.061 0.000 2.047 274 E HA -0.113 4.234 4.350 -0.004 0.000 0.191 274 E C 1.623 178.148 176.600 -0.126 0.000 0.987 274 E CA 1.623 57.982 56.400 -0.069 0.000 0.799 274 E CB -0.287 29.392 29.700 -0.034 0.000 0.752 274 E HN 0.394 nan 8.360 nan 0.000 0.449 275 A N -0.112 122.622 122.820 -0.145 0.000 2.015 275 A HA -0.050 4.267 4.320 -0.004 0.000 0.219 275 A C 2.364 179.735 177.584 -0.355 0.000 1.163 275 A CA 1.448 53.399 52.037 -0.142 0.000 0.646 275 A CB -0.275 18.737 19.000 0.021 0.000 0.806 275 A HN 0.223 nan 8.150 nan 0.000 0.448 276 V N -0.525 119.024 119.914 -0.608 0.000 2.685 276 V HA -0.085 4.033 4.120 -0.004 0.000 0.244 276 V C 2.056 177.845 176.094 -0.509 0.000 1.054 276 V CA 1.607 63.398 62.300 -0.848 0.000 1.076 276 V CB -0.391 30.589 31.823 -1.405 0.000 0.725 276 V HN 0.606 nan 8.190 nan 0.000 0.467 277 E N 0.644 120.649 120.200 -0.325 0.000 2.435 277 E HA -0.066 4.281 4.350 -0.004 0.000 0.195 277 E C 1.874 178.412 176.600 -0.104 0.000 1.029 277 E CA 1.012 57.337 56.400 -0.125 0.000 0.865 277 E CB 0.010 29.690 29.700 -0.034 0.000 0.833 277 E HN 0.673 nan 8.360 nan 0.000 0.510 278 S N 0.214 115.832 115.700 -0.135 0.000 2.605 278 S HA 0.305 4.773 4.470 -0.004 0.000 0.217 278 S C 0.828 175.351 174.600 -0.128 0.000 0.958 278 S CA -0.385 57.754 58.200 -0.101 0.000 0.919 278 S CB 0.260 63.414 63.200 -0.076 0.000 0.780 278 S HN 0.170 nan 8.310 nan 0.000 0.507 279 A N 2.580 125.284 122.820 -0.193 0.000 2.498 279 A HA 0.358 4.676 4.320 -0.004 0.000 0.239 279 A C 0.933 178.405 177.584 -0.186 0.000 1.068 279 A CA 0.072 51.980 52.037 -0.215 0.000 0.766 279 A CB 0.126 18.941 19.000 -0.308 0.000 1.003 279 A HN 0.535 nan 8.150 nan 0.000 0.497 280 D N 0.300 120.599 120.400 -0.168 0.000 2.340 280 D HA 0.288 4.925 4.640 -0.004 0.000 0.217 280 D C -0.243 175.959 176.300 -0.163 0.000 1.081 280 D CA 0.013 53.929 54.000 -0.140 0.000 0.842 280 D CB 0.044 40.784 40.800 -0.100 0.000 0.934 280 D HN 0.286 nan 8.370 nan 0.000 0.511 281 L N -0.056 121.036 121.223 -0.218 0.000 2.641 281 L HA 0.402 4.739 4.340 -0.004 0.000 0.261 281 L C -2.001 174.713 176.870 -0.259 0.000 0.926 281 L CA -0.775 53.936 54.840 -0.216 0.000 0.917 281 L CB 2.109 44.042 42.059 -0.211 0.000 1.361 281 L HN -0.185 nan 8.230 nan 0.000 0.417 282 V N 5.915 125.675 119.914 -0.256 0.000 2.417 282 V HA 0.494 4.611 4.120 -0.004 0.000 0.291 282 V C -0.139 175.893 176.094 -0.102 0.000 1.024 282 V CA -0.461 61.679 62.300 -0.266 0.000 0.861 282 V CB 1.672 33.191 31.823 -0.507 0.000 0.985 282 V HN 0.626 nan 8.190 nan 0.000 0.436 283 L N 4.241 125.460 121.223 -0.008 0.000 2.287 283 L HA 0.424 4.761 4.340 -0.004 0.000 0.280 283 L C 0.448 177.406 176.870 0.146 0.000 1.055 283 L CA 0.089 55.011 54.840 0.137 0.000 0.863 283 L CB 1.362 43.547 42.059 0.210 0.000 1.245 283 L HN 0.667 nan 8.230 nan 0.000 0.432 284 S N 3.164 118.954 115.700 0.151 0.000 2.430 284 S HA 0.461 4.929 4.470 -0.004 0.000 0.289 284 S C -0.278 174.422 174.600 0.167 0.000 1.143 284 S CA -0.556 57.726 58.200 0.138 0.000 1.067 284 S CB 0.802 64.080 63.200 0.130 0.000 0.964 284 S HN 0.287 nan 8.310 nan 0.000 0.485 285 V N 5.062 125.037 119.914 0.102 0.000 2.311 285 V HA 0.644 4.762 4.120 -0.004 0.000 0.275 285 V C 1.081 177.147 176.094 -0.046 0.000 1.022 285 V CA 0.046 62.369 62.300 0.038 0.000 0.830 285 V CB 0.139 31.946 31.823 -0.026 0.000 1.012 285 V HN 1.265 nan 8.190 nan 0.000 0.452 286 G N 4.030 112.722 108.800 -0.179 0.000 2.248 286 G HA2 0.006 3.964 3.960 -0.004 0.000 0.252 286 G HA3 0.006 3.964 3.960 -0.004 0.000 0.252 286 G C 0.305 175.128 174.900 -0.128 0.000 1.085 286 G CA -0.082 44.905 45.100 -0.188 0.000 0.845 286 G HN 1.467 nan 8.290 nan 0.000 0.494 287 A N -0.478 122.238 122.820 -0.174 0.000 2.531 287 A HA 0.610 4.927 4.320 -0.004 0.000 0.236 287 A C 0.466 178.115 177.584 0.109 0.000 1.062 287 A CA 0.856 52.919 52.037 0.044 0.000 0.760 287 A CB 0.643 19.725 19.000 0.137 0.000 0.995 287 A HN 1.582 nan 8.150 nan 0.000 0.501 288 L N 3.051 124.323 121.223 0.081 0.000 2.573 288 L HA 0.328 4.666 4.340 -0.004 0.000 0.260 288 L C -0.878 176.016 176.870 0.039 0.000 0.997 288 L CA -0.334 54.544 54.840 0.064 0.000 0.890 288 L CB 0.886 42.950 42.059 0.008 0.000 1.179 288 L HN 0.711 nan 8.230 nan 0.000 0.439 289 L N 3.428 124.677 121.223 0.043 0.000 2.796 289 L HA 0.234 4.572 4.340 -0.004 0.000 0.235 289 L C 0.944 177.856 176.870 0.070 0.000 1.344 289 L CA -0.165 54.667 54.840 -0.013 0.000 1.245 289 L CB -0.090 41.935 42.059 -0.057 0.000 1.556 289 L HN 0.620 nan 8.230 nan 0.000 0.423 290 S N -1.771 113.935 115.700 0.010 0.000 2.585 290 S HA 0.024 4.491 4.470 -0.004 0.000 0.273 290 S C 1.252 175.663 174.600 -0.316 0.000 1.339 290 S CA -0.339 57.846 58.200 -0.025 0.000 1.028 290 S CB 1.155 64.310 63.200 -0.074 0.000 0.906 290 S HN 0.571 nan 8.310 nan 0.000 0.528 291 D N 2.435 122.446 120.400 -0.649 0.000 2.204 291 D HA -0.281 4.357 4.640 -0.004 0.000 0.189 291 D C 1.351 177.315 176.300 -0.560 0.000 1.006 291 D CA 1.809 55.091 54.000 -1.197 0.000 0.855 291 D CB -0.804 39.426 40.800 -0.949 0.000 0.946 291 D HN 0.562 nan 8.370 nan 0.000 0.448 292 F N 0.439 120.197 119.950 -0.320 0.000 2.325 292 F HA 0.081 4.606 4.527 -0.004 0.000 0.299 292 F C 2.251 177.881 175.800 -0.284 0.000 1.090 292 F CA 0.369 58.209 58.000 -0.266 0.000 1.392 292 F CB -1.509 37.342 39.000 -0.247 0.000 1.053 292 F HN 0.004 nan 8.300 nan 0.000 0.521 293 N N 0.085 118.726 118.700 -0.098 0.000 2.381 293 N HA -0.129 4.608 4.740 -0.004 0.000 0.182 293 N C 1.149 176.596 175.510 -0.105 0.000 1.025 293 N CA 1.607 54.598 53.050 -0.099 0.000 0.888 293 N CB -0.129 38.316 38.487 -0.070 0.000 0.965 293 N HN 0.277 nan 8.380 nan 0.000 0.438 294 T N -4.445 110.003 114.554 -0.177 0.000 3.339 294 T HA 0.390 4.737 4.350 -0.004 0.000 0.292 294 T C 0.752 175.363 174.700 -0.148 0.000 1.012 294 T CA -0.108 61.893 62.100 -0.166 0.000 0.937 294 T CB -0.079 68.565 68.868 -0.374 0.000 1.164 294 T HN 0.155 nan 8.240 nan 0.000 0.509 295 G N 1.228 109.951 108.800 -0.127 0.000 2.323 295 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.292 295 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.292 295 G C 0.345 175.184 174.900 -0.101 0.000 1.040 295 G CA 0.305 45.357 45.100 -0.079 0.000 0.942 295 G HN 1.351 nan 8.290 nan 0.000 0.506 296 S N -1.764 113.804 115.700 -0.220 0.000 3.797 296 S HA -0.185 4.282 4.470 -0.004 0.000 0.374 296 S C 1.035 175.462 174.600 -0.288 0.000 0.970 296 S CA 1.085 59.062 58.200 -0.371 0.000 1.177 296 S CB -1.683 61.464 63.200 -0.088 0.000 0.891 296 S HN 2.012 nan 8.310 nan 0.000 0.491 297 F N -1.071 118.829 119.950 -0.082 0.000 3.039 297 F HA -0.227 4.298 4.527 -0.003 0.000 0.287 297 F C 1.076 176.823 175.800 -0.088 0.000 0.956 297 F CA 0.917 58.838 58.000 -0.132 0.000 0.971 297 F CB -2.566 36.369 39.000 -0.109 0.000 0.943 297 F HN 0.569 nan 8.300 nan 0.000 0.766 298 S N -2.672 113.054 115.700 0.044 0.000 2.601 298 S HA 0.296 4.763 4.470 -0.004 0.000 0.244 298 S C 0.168 174.837 174.600 0.114 0.000 1.001 298 S CA -0.570 57.669 58.200 0.065 0.000 0.984 298 S CB -0.076 63.140 63.200 0.027 0.000 0.842 298 S HN 0.207 nan 8.310 nan 0.000 0.474 299 Y N 2.096 122.326 120.300 -0.117 0.000 2.712 299 Y HA 0.348 4.896 4.550 -0.004 0.000 0.333 299 Y C 1.101 176.921 175.900 -0.134 0.000 1.225 299 Y CA -0.823 57.175 58.100 -0.171 0.000 1.499 299 Y CB 0.549 38.794 38.460 -0.357 0.000 1.288 299 Y HN 0.328 nan 8.280 nan 0.000 0.575 300 S N 3.619 119.341 115.700 0.036 0.000 2.399 300 S HA 0.290 4.758 4.470 -0.004 0.000 0.198 300 S C -1.253 173.396 174.600 0.082 0.000 1.294 300 S CA -0.493 57.734 58.200 0.046 0.000 1.237 300 S CB -0.721 62.512 63.200 0.055 0.000 1.286 300 S HN 0.368 nan 8.310 nan 0.000 0.404 301 Y N 1.511 121.849 120.300 0.064 0.000 2.610 301 Y HA 0.247 4.795 4.550 -0.004 0.000 0.332 301 Y C 1.332 177.224 175.900 -0.014 0.000 1.201 301 Y CA -0.493 57.595 58.100 -0.021 0.000 1.465 301 Y CB 0.522 38.972 38.460 -0.016 0.000 1.283 301 Y HN 0.154 nan 8.280 nan 0.000 0.563 302 K N 0.540 121.016 120.400 0.127 0.000 2.437 302 K HA 0.096 4.413 4.320 -0.004 0.000 0.198 302 K C 0.203 176.819 176.600 0.026 0.000 1.024 302 K CA 0.064 56.384 56.287 0.055 0.000 1.148 302 K CB 0.183 32.692 32.500 0.015 0.000 0.860 302 K HN 0.561 nan 8.250 nan 0.000 0.515 303 T N -0.443 114.126 114.554 0.025 0.000 2.841 303 T HA 0.225 4.573 4.350 -0.004 0.000 0.283 303 T C 0.664 175.372 174.700 0.013 0.000 1.000 303 T CA -0.640 61.448 62.100 -0.020 0.000 0.977 303 T CB 0.964 69.773 68.868 -0.097 0.000 0.979 303 T HN -0.150 nan 8.240 nan 0.000 0.446 304 K N 2.752 123.159 120.400 0.011 0.000 2.362 304 K HA 0.040 4.358 4.320 -0.004 0.000 0.200 304 K C 0.297 176.898 176.600 0.001 0.000 1.046 304 K CA 0.369 56.668 56.287 0.020 0.000 0.952 304 K CB 0.032 32.550 32.500 0.031 0.000 0.753 304 K HN 0.506 nan 8.250 nan 0.000 0.466 305 N N 2.151 120.831 118.700 -0.034 0.000 2.892 305 N HA -0.010 4.727 4.740 -0.004 0.000 0.300 305 N C -0.511 174.947 175.510 -0.086 0.000 1.211 305 N CA 0.485 53.503 53.050 -0.054 0.000 1.158 305 N CB -0.026 38.418 38.487 -0.072 0.000 1.455 305 N HN 0.035 nan 8.380 nan 0.000 0.524 306 I N 1.479 122.022 120.570 -0.046 0.000 2.362 306 I HA 0.266 4.433 4.170 -0.004 0.000 0.289 306 I C 0.194 176.295 176.117 -0.025 0.000 0.994 306 I CA -0.849 60.422 61.300 -0.047 0.000 1.158 306 I CB 1.332 39.360 38.000 0.046 0.000 1.315 306 I HN -0.185 nan 8.210 nan 0.000 0.451 307 V N 6.636 126.513 119.914 -0.061 0.000 2.394 307 V HA 0.322 4.439 4.120 -0.004 0.000 0.282 307 V C 0.297 176.307 176.094 -0.140 0.000 1.031 307 V CA -0.653 61.560 62.300 -0.144 0.000 0.881 307 V CB 1.471 33.166 31.823 -0.213 0.000 0.982 307 V HN 0.634 nan 8.190 nan 0.000 0.451 308 E N 4.339 124.453 120.200 -0.144 0.000 2.114 308 E HA 0.420 4.767 4.350 -0.004 0.000 0.266 308 E C -1.301 175.159 176.600 -0.234 0.000 0.896 308 E CA -0.397 55.960 56.400 -0.071 0.000 0.750 308 E CB 1.476 31.296 29.700 0.201 0.000 1.121 308 E HN 0.528 nan 8.360 nan 0.000 0.413 309 F N 2.766 122.624 119.950 -0.153 0.000 2.412 309 F HA 0.262 4.787 4.527 -0.004 0.000 0.348 309 F C 1.023 176.548 175.800 -0.458 0.000 1.102 309 F CA 0.058 57.939 58.000 -0.198 0.000 1.196 309 F CB 0.688 39.602 39.000 -0.145 0.000 1.144 309 F HN 0.356 nan 8.300 nan 0.000 0.541 310 H N 0.074 119.046 119.070 -0.162 0.000 2.985 310 H HA 0.132 4.686 4.556 -0.004 0.000 0.360 310 H C 0.570 175.742 175.328 -0.260 0.000 1.221 310 H CA -0.533 55.316 56.048 -0.333 0.000 1.121 310 H CB 2.122 31.366 29.762 -0.864 0.000 1.854 310 H HN 0.530 nan 8.280 nan 0.000 0.551 311 S N 0.027 115.658 115.700 -0.114 0.000 2.383 311 S HA -0.191 4.277 4.470 -0.004 0.000 0.229 311 S C 1.120 175.664 174.600 -0.093 0.000 1.030 311 S CA 2.365 60.466 58.200 -0.165 0.000 1.002 311 S CB -0.062 62.884 63.200 -0.422 0.000 0.829 311 S HN 0.651 nan 8.310 nan 0.000 0.467 312 D N -1.567 118.814 120.400 -0.032 0.000 2.500 312 D HA 0.236 4.874 4.640 -0.004 0.000 0.217 312 D C -0.271 176.161 176.300 0.220 0.000 1.159 312 D CA -0.307 53.747 54.000 0.090 0.000 0.828 312 D CB 0.617 41.490 40.800 0.121 0.000 1.039 312 D HN 0.599 nan 8.370 nan 0.000 0.512 313 Y N -3.035 117.318 120.300 0.088 0.000 2.725 313 Y HA 0.678 5.226 4.550 -0.003 0.000 0.333 313 Y C -1.347 174.642 175.900 0.149 0.000 1.242 313 Y CA -1.163 56.999 58.100 0.102 0.000 1.059 313 Y CB 0.874 39.364 38.460 0.049 0.000 1.306 313 Y HN -0.312 nan 8.280 nan 0.000 0.454 314 T N 1.933 116.644 114.554 0.261 0.000 2.886 314 T HA 0.481 4.829 4.350 -0.004 0.000 0.292 314 T C -1.245 173.653 174.700 0.329 0.000 1.012 314 T CA -1.112 61.052 62.100 0.107 0.000 0.982 314 T CB 1.465 70.294 68.868 -0.064 0.000 1.018 314 T HN 0.546 nan 8.240 nan 0.000 0.451 315 K N 2.381 122.918 120.400 0.227 0.000 2.164 315 K HA 0.701 5.019 4.320 -0.004 0.000 0.258 315 K C -0.824 175.845 176.600 0.115 0.000 0.951 315 K CA -0.815 55.619 56.287 0.245 0.000 0.844 315 K CB 1.972 34.611 32.500 0.232 0.000 1.099 315 K HN 0.481 nan 8.250 nan 0.000 0.435 316 I N 3.353 124.037 120.570 0.190 0.000 2.476 316 I HA 0.236 4.404 4.170 -0.004 0.000 0.281 316 I C 0.150 176.333 176.117 0.109 0.000 1.040 316 I CA -0.509 60.858 61.300 0.112 0.000 1.094 316 I CB 1.410 39.511 38.000 0.167 0.000 1.219 316 I HN 0.734 nan 8.210 nan 0.000 0.450 317 R N 2.556 123.093 120.500 0.062 0.000 3.988 317 R HA -0.252 4.085 4.340 -0.004 0.000 0.345 317 R C 1.210 177.542 176.300 0.052 0.000 0.241 317 R CA 2.014 58.145 56.100 0.052 0.000 1.136 317 R CB -1.326 28.999 30.300 0.042 0.000 1.014 317 R HN 0.591 nan 8.270 nan 0.000 0.555 318 S N 0.037 115.756 115.700 0.031 0.000 2.528 318 S HA 0.383 4.850 4.470 -0.004 0.000 0.219 318 S C 0.118 174.704 174.600 -0.022 0.000 0.985 318 S CA 0.228 58.432 58.200 0.007 0.000 0.914 318 S CB 0.675 63.873 63.200 -0.005 0.000 0.776 318 S HN 0.595 nan 8.310 nan 0.000 0.526 319 A N 1.854 124.661 122.820 -0.023 0.000 2.366 319 A HA 0.551 4.869 4.320 -0.004 0.000 0.272 319 A C 0.193 177.708 177.584 -0.116 0.000 1.135 319 A CA -0.153 51.806 52.037 -0.130 0.000 0.804 319 A CB 0.251 19.142 19.000 -0.182 0.000 1.064 319 A HN 0.181 nan 8.150 nan 0.000 0.499 320 T N 2.410 116.837 114.554 -0.212 0.000 2.829 320 T HA 0.510 4.857 4.350 -0.004 0.000 0.282 320 T C -0.837 173.685 174.700 -0.297 0.000 0.990 320 T CA 0.269 62.300 62.100 -0.115 0.000 1.028 320 T CB 0.154 68.953 68.868 -0.116 0.000 0.951 320 T HN 0.335 nan 8.240 nan 0.000 0.460 321 F N 4.183 124.179 119.950 0.078 0.000 2.310 321 F HA 0.344 4.869 4.527 -0.003 0.000 0.365 321 F C -2.146 173.722 175.800 0.112 0.000 1.080 321 F CA -2.597 55.447 58.000 0.073 0.000 1.187 321 F CB 0.640 39.678 39.000 0.064 0.000 1.465 321 F HN 0.287 nan 8.300 nan 0.000 0.496 322 P HA 0.158 nan 4.420 nan 0.000 0.266 322 P C 0.949 178.356 177.300 0.179 0.000 1.195 322 P CA 0.915 64.094 63.100 0.132 0.000 0.768 322 P CB 0.905 32.621 31.700 0.027 0.000 0.838 323 G N 1.824 110.742 108.800 0.195 0.000 2.267 323 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.257 323 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.257 323 G C 0.322 175.329 174.900 0.177 0.000 0.998 323 G CA 0.098 45.297 45.100 0.165 0.000 0.620 323 G HN 0.700 nan 8.290 nan 0.000 0.529 324 V N 2.700 122.738 119.914 0.206 0.000 2.356 324 V HA 0.448 4.566 4.120 -0.004 0.000 0.244 324 V C 0.656 176.837 176.094 0.144 0.000 1.120 324 V CA 0.256 62.661 62.300 0.175 0.000 1.181 324 V CB -0.358 31.550 31.823 0.143 0.000 1.244 324 V HN 0.461 nan 8.190 nan 0.000 0.487 325 Q N 5.776 125.654 119.800 0.130 0.000 2.288 325 Q HA 0.271 4.609 4.340 -0.004 0.000 0.254 325 Q C 1.318 177.340 176.000 0.037 0.000 0.932 325 Q CA 0.160 55.994 55.803 0.052 0.000 0.902 325 Q CB 1.670 30.404 28.738 -0.007 0.000 1.203 325 Q HN 0.926 nan 8.270 nan 0.000 0.415 326 M N 1.273 120.883 119.600 0.018 0.000 2.159 326 M HA -0.169 4.308 4.480 -0.004 0.000 0.263 326 M C 1.652 177.908 176.300 -0.073 0.000 1.063 326 M CA 1.636 56.968 55.300 0.053 0.000 1.110 326 M CB -0.244 32.386 32.600 0.051 0.000 1.374 326 M HN 0.474 nan 8.290 nan 0.000 0.411 327 K N 0.611 120.900 120.400 -0.185 0.000 1.987 327 K HA -0.147 4.171 4.320 -0.004 0.000 0.216 327 K C 1.608 178.132 176.600 -0.127 0.000 1.051 327 K CA 2.319 58.458 56.287 -0.247 0.000 0.942 327 K CB -0.256 31.995 32.500 -0.414 0.000 0.722 327 K HN 0.359 nan 8.250 nan 0.000 0.444 328 F N 0.497 120.454 119.950 0.012 0.000 2.234 328 F HA -0.018 4.506 4.527 -0.004 0.000 0.299 328 F C 2.372 178.178 175.800 0.010 0.000 1.087 328 F CA 0.758 58.765 58.000 0.011 0.000 1.340 328 F CB -1.173 37.841 39.000 0.024 0.000 1.031 328 F HN 0.133 nan 8.300 nan 0.000 0.500 329 A N 0.640 123.574 122.820 0.190 0.000 1.877 329 A HA -0.128 4.190 4.320 -0.004 0.000 0.216 329 A C 2.303 179.931 177.584 0.072 0.000 1.186 329 A CA 1.480 53.610 52.037 0.155 0.000 0.620 329 A CB -1.190 17.945 19.000 0.224 0.000 0.822 329 A HN 0.365 nan 8.150 nan 0.000 0.443 330 L N -0.856 120.335 121.223 -0.054 0.000 2.079 330 L HA -0.285 4.053 4.340 -0.004 0.000 0.210 330 L C 2.908 179.726 176.870 -0.087 0.000 1.081 330 L CA 1.726 56.446 54.840 -0.199 0.000 0.752 330 L CB -0.554 41.302 42.059 -0.339 0.000 0.896 330 L HN 0.493 nan 8.230 nan 0.000 0.433 331 Q N -0.373 119.422 119.800 -0.008 0.000 2.084 331 Q HA -0.263 4.075 4.340 -0.004 0.000 0.202 331 Q C 2.212 178.223 176.000 0.018 0.000 0.978 331 Q CA 1.605 57.421 55.803 0.022 0.000 0.844 331 Q CB -0.013 28.782 28.738 0.095 0.000 0.898 331 Q HN 0.217 nan 8.270 nan 0.000 0.426 332 K N 0.687 121.110 120.400 0.039 0.000 2.025 332 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 332 K C 1.802 178.409 176.600 0.012 0.000 1.049 332 K CA 0.693 56.997 56.287 0.028 0.000 0.933 332 K CB -0.411 32.116 32.500 0.044 0.000 0.714 332 K HN 0.086 nan 8.250 nan 0.000 0.438 333 L N 0.815 122.044 121.223 0.010 0.000 2.081 333 L HA -0.138 4.200 4.340 -0.004 0.000 0.212 333 L C 1.717 178.572 176.870 -0.026 0.000 1.080 333 L CA 1.692 56.532 54.840 0.001 0.000 0.754 333 L CB -0.318 41.739 42.059 -0.003 0.000 0.893 333 L HN 0.270 nan 8.230 nan 0.000 0.433 334 L N -1.109 120.089 121.223 -0.041 0.000 2.217 334 L HA -0.124 4.214 4.340 -0.004 0.000 0.211 334 L C 2.399 179.247 176.870 -0.037 0.000 1.107 334 L CA 1.305 56.112 54.840 -0.055 0.000 0.783 334 L CB -0.837 41.185 42.059 -0.060 0.000 0.919 334 L HN 0.515 nan 8.230 nan 0.000 0.442 335 T N -3.337 111.204 114.554 -0.021 0.000 2.962 335 T HA -0.130 4.217 4.350 -0.004 0.000 0.270 335 T C 1.617 176.309 174.700 -0.013 0.000 1.088 335 T CA 0.818 62.909 62.100 -0.015 0.000 1.127 335 T CB 0.004 68.868 68.868 -0.007 0.000 0.883 335 T HN 0.302 nan 8.240 nan 0.000 0.493 336 K N -0.129 120.264 120.400 -0.012 0.000 2.412 336 K HA 0.349 4.666 4.320 -0.004 0.000 0.202 336 K C 1.974 178.567 176.600 -0.010 0.000 1.102 336 K CA 0.065 56.348 56.287 -0.006 0.000 1.027 336 K CB 0.367 32.868 32.500 0.002 0.000 0.931 336 K HN 0.158 nan 8.250 nan 0.000 0.557 337 V N 1.919 121.817 119.914 -0.027 0.000 2.626 337 V HA -0.200 3.918 4.120 -0.004 0.000 0.252 337 V C 2.181 178.241 176.094 -0.057 0.000 1.067 337 V CA 1.979 64.254 62.300 -0.042 0.000 1.081 337 V CB -0.231 31.544 31.823 -0.080 0.000 0.686 337 V HN 0.320 nan 8.190 nan 0.000 0.468 338 A N -0.498 122.290 122.820 -0.053 0.000 1.902 338 A HA -0.281 4.036 4.320 -0.004 0.000 0.217 338 A C 1.988 179.566 177.584 -0.010 0.000 1.181 338 A CA 2.246 54.257 52.037 -0.044 0.000 0.623 338 A CB -0.722 18.257 19.000 -0.035 0.000 0.818 338 A HN 0.646 nan 8.150 nan 0.000 0.443 339 D N -0.654 119.745 120.400 -0.001 0.000 2.097 339 D HA 0.023 4.660 4.640 -0.004 0.000 0.197 339 D C 2.159 178.477 176.300 0.031 0.000 0.984 339 D CA 1.501 55.510 54.000 0.015 0.000 0.826 339 D CB -0.204 40.603 40.800 0.012 0.000 0.973 339 D HN 0.335 nan 8.370 nan 0.000 0.460 340 A N 0.620 123.459 122.820 0.031 0.000 1.884 340 A HA -0.171 4.147 4.320 -0.004 0.000 0.219 340 A C 2.230 179.870 177.584 0.093 0.000 1.197 340 A CA 2.460 54.530 52.037 0.055 0.000 0.637 340 A CB -1.166 17.866 19.000 0.052 0.000 0.827 340 A HN 0.334 nan 8.150 nan 0.000 0.450 341 A N -0.027 122.846 122.820 0.088 0.000 2.238 341 A HA 0.110 4.427 4.320 -0.004 0.000 0.208 341 A C 1.807 179.491 177.584 0.167 0.000 1.177 341 A CA 1.136 53.271 52.037 0.164 0.000 0.804 341 A CB -0.574 18.445 19.000 0.031 0.000 0.823 341 A HN 0.762 nan 8.150 nan 0.000 0.482 342 K N -0.353 120.108 120.400 0.102 0.000 2.113 342 K HA -0.126 4.192 4.320 -0.004 0.000 0.208 342 K C 1.425 178.089 176.600 0.106 0.000 1.047 342 K CA 1.773 58.112 56.287 0.086 0.000 0.928 342 K CB -0.667 31.864 32.500 0.052 0.000 0.716 342 K HN 0.226 nan 8.250 nan 0.000 0.446 343 G N 0.370 109.243 108.800 0.122 0.000 3.124 343 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.212 343 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.212 343 G C -0.503 174.491 174.900 0.156 0.000 1.181 343 G CA -0.392 44.775 45.100 0.111 0.000 0.803 343 G HN 0.472 nan 8.290 nan 0.000 0.529 344 Y N 1.460 121.816 120.300 0.094 0.000 2.327 344 Y HA 0.512 5.060 4.550 -0.004 0.000 0.336 344 Y C -0.371 175.585 175.900 0.092 0.000 1.035 344 Y CA -1.150 57.023 58.100 0.121 0.000 1.165 344 Y CB 0.925 39.550 38.460 0.275 0.000 1.181 344 Y HN -0.229 nan 8.280 nan 0.000 0.494 345 K N 8.553 128.633 120.400 -0.533 0.000 2.264 345 K HA 0.316 4.634 4.320 -0.004 0.000 0.277 345 K C -2.703 173.348 176.600 -0.914 0.000 1.067 345 K CA -2.638 53.345 56.287 -0.507 0.000 0.900 345 K CB 0.911 33.265 32.500 -0.244 0.000 1.124 345 K HN 0.538 nan 8.250 nan 0.000 0.469 346 P HA -0.070 nan 4.420 nan 0.000 0.261 346 P C 0.024 177.201 177.300 -0.205 0.000 1.203 346 P CA -0.303 62.509 63.100 -0.479 0.000 0.767 346 P CB 0.398 32.033 31.700 -0.108 0.000 0.785 347 V N 3.756 123.642 119.914 -0.047 0.000 2.881 347 V HA 0.416 4.533 4.120 -0.004 0.000 0.303 347 V C -2.053 174.072 176.094 0.052 0.000 1.070 347 V CA -1.923 60.391 62.300 0.024 0.000 1.074 347 V CB -0.103 31.761 31.823 0.069 0.000 1.012 347 V HN 0.388 nan 8.190 nan 0.000 0.482 348 P HA 0.193 nan 4.420 nan 0.000 0.266 348 P C -0.215 177.112 177.300 0.044 0.000 1.195 348 P CA 0.161 63.279 63.100 0.029 0.000 0.768 348 P CB 0.837 32.547 31.700 0.016 0.000 0.838 349 V N 0.408 120.338 119.914 0.027 0.000 2.837 349 V HA 0.548 4.666 4.120 -0.004 0.000 0.310 349 V C -2.400 173.697 176.094 0.004 0.000 1.059 349 V CA -2.648 59.653 62.300 0.002 0.000 1.004 349 V CB 0.045 31.815 31.823 -0.089 0.000 1.045 349 V HN 0.336 nan 8.190 nan 0.000 0.465 350 P HA 0.215 nan 4.420 nan 0.000 0.265 350 P C 0.899 178.187 177.300 -0.020 0.000 1.193 350 P CA 0.233 63.340 63.100 0.012 0.000 0.765 350 P CB 0.721 32.451 31.700 0.050 0.000 0.823 351 S N 1.653 117.349 115.700 -0.007 0.000 2.420 351 S HA -0.176 4.291 4.470 -0.004 0.000 0.237 351 S C 0.562 175.154 174.600 -0.013 0.000 1.023 351 S CA 1.474 59.673 58.200 -0.003 0.000 0.991 351 S CB -0.858 62.344 63.200 0.005 0.000 0.792 351 S HN 0.862 nan 8.310 nan 0.000 0.488 352 E N -0.865 119.306 120.200 -0.048 0.000 8.042 352 E HA -0.099 4.249 4.350 -0.004 0.000 0.533 352 E C -3.205 173.358 176.600 -0.060 0.000 1.306 352 E CA -0.329 56.003 56.400 -0.113 0.000 2.584 352 E CB -1.667 27.945 29.700 -0.147 0.000 0.938 352 E HN 0.194 nan 8.360 nan 0.000 0.262 353 P HA 0.257 nan 4.420 nan 0.000 0.279 353 P C -0.051 177.265 177.300 0.028 0.000 1.276 353 P CA 0.099 63.187 63.100 -0.020 0.000 0.801 353 P CB 0.589 32.272 31.700 -0.030 0.000 1.127 354 E N -0.833 119.390 120.200 0.037 0.000 3.657 354 E HA -0.326 4.021 4.350 -0.004 0.000 0.292 354 E C -0.229 176.470 176.600 0.164 0.000 1.536 354 E CA 1.486 57.921 56.400 0.060 0.000 2.225 354 E CB -1.251 28.450 29.700 0.002 0.000 1.996 354 E HN 0.831 nan 8.360 nan 0.000 0.444 355 H N -0.311 118.742 119.070 -0.029 0.000 5.610 355 H HA -0.067 4.486 4.556 -0.004 0.000 0.721 355 H C -0.556 174.740 175.328 -0.052 0.000 1.623 355 H CA 0.179 56.205 56.048 -0.036 0.000 1.265 355 H CB -0.562 29.200 29.762 0.001 0.000 3.661 355 H HN 0.352 nan 8.280 nan 0.000 0.587 356 N N 3.585 122.249 118.700 -0.061 0.000 2.483 356 N HA -0.004 4.734 4.740 -0.004 0.000 0.264 356 N C 0.628 176.207 175.510 0.115 0.000 1.197 356 N CA 0.193 53.229 53.050 -0.023 0.000 0.927 356 N CB 0.845 39.208 38.487 -0.206 0.000 1.065 356 N HN 0.554 nan 8.380 nan 0.000 0.461 357 E N 1.083 121.358 120.200 0.126 0.000 2.390 357 E HA 0.296 4.643 4.350 -0.004 0.000 0.261 357 E C -0.480 176.214 176.600 0.157 0.000 1.076 357 E CA -0.772 55.702 56.400 0.123 0.000 0.905 357 E CB 0.838 30.592 29.700 0.090 0.000 0.984 357 E HN 0.463 nan 8.360 nan 0.000 0.427 358 A N 2.394 125.293 122.820 0.132 0.000 2.483 358 A HA 0.368 4.685 4.320 -0.004 0.000 0.238 358 A C 0.326 177.973 177.584 0.105 0.000 1.070 358 A CA 0.030 52.147 52.037 0.134 0.000 0.770 358 A CB 0.116 19.176 19.000 0.101 0.000 1.008 358 A HN 0.687 nan 8.150 nan 0.000 0.497 359 V N -1.588 118.380 119.914 0.090 0.000 3.167 359 V HA 0.880 4.997 4.120 -0.004 0.000 0.310 359 V C 0.436 176.529 176.094 -0.003 0.000 1.207 359 V CA -0.837 61.479 62.300 0.028 0.000 1.059 359 V CB 0.860 32.674 31.823 -0.015 0.000 1.079 359 V HN 1.883 nan 8.190 nan 0.000 0.446 360 A N 0.322 123.126 122.820 -0.027 0.000 2.565 360 A HA 0.184 4.502 4.320 -0.004 0.000 0.237 360 A C 0.850 178.398 177.584 -0.060 0.000 1.053 360 A CA 0.496 52.512 52.037 -0.035 0.000 0.755 360 A CB -0.509 18.467 19.000 -0.040 0.000 0.980 360 A HN 0.968 nan 8.150 nan 0.000 0.506 361 D N 1.373 121.749 120.400 -0.040 0.000 2.265 361 D HA -0.127 4.511 4.640 -0.004 0.000 0.208 361 D C 2.101 178.352 176.300 -0.080 0.000 0.977 361 D CA 1.964 55.934 54.000 -0.050 0.000 0.871 361 D CB -0.012 40.776 40.800 -0.021 0.000 0.925 361 D HN 0.678 nan 8.370 nan 0.000 0.485 362 S N -0.990 114.665 115.700 -0.075 0.000 2.593 362 S HA 0.002 4.470 4.470 -0.004 0.000 0.217 362 S C 0.765 175.300 174.600 -0.108 0.000 0.966 362 S CA -0.272 57.882 58.200 -0.077 0.000 0.914 362 S CB -0.320 62.847 63.200 -0.054 0.000 0.776 362 S HN -0.065 nan 8.310 nan 0.000 0.523 363 T N 5.405 119.869 114.554 -0.150 0.000 2.829 363 T HA 0.233 4.581 4.350 -0.004 0.000 0.293 363 T C -2.635 171.924 174.700 -0.234 0.000 0.970 363 T CA -0.704 61.281 62.100 -0.192 0.000 1.168 363 T CB 0.370 69.081 68.868 -0.262 0.000 0.911 363 T HN 0.267 nan 8.240 nan 0.000 0.535 364 P HA 0.125 nan 4.420 nan 0.000 0.268 364 P C 0.205 177.361 177.300 -0.240 0.000 1.205 364 P CA -0.461 62.541 63.100 -0.164 0.000 0.771 364 P CB 0.385 32.023 31.700 -0.103 0.000 0.858 365 L N 3.457 124.543 121.223 -0.229 0.000 2.578 365 L HA -0.009 4.329 4.340 -0.004 0.000 0.279 365 L C 1.063 177.833 176.870 -0.167 0.000 1.227 365 L CA 0.830 55.517 54.840 -0.255 0.000 0.900 365 L CB -0.091 41.887 42.059 -0.134 0.000 1.144 365 L HN 0.274 nan 8.230 nan 0.000 0.496 366 K N 3.490 123.802 120.400 -0.146 0.000 2.375 366 K HA 0.243 4.560 4.320 -0.004 0.000 0.249 366 K C 0.322 176.885 176.600 -0.062 0.000 0.942 366 K CA -0.857 55.394 56.287 -0.060 0.000 0.806 366 K CB 2.039 34.526 32.500 -0.020 0.000 1.227 366 K HN 0.473 nan 8.250 nan 0.000 0.430 367 Q N 1.015 120.788 119.800 -0.046 0.000 2.045 367 Q HA -0.241 4.097 4.340 -0.004 0.000 0.206 367 Q C 1.478 177.465 176.000 -0.022 0.000 0.991 367 Q CA 1.953 57.718 55.803 -0.063 0.000 0.851 367 Q CB 0.085 28.940 28.738 0.196 0.000 0.911 367 Q HN 0.584 nan 8.270 nan 0.000 0.418 368 E N 0.115 120.369 120.200 0.090 0.000 2.085 368 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 368 E C 1.523 178.135 176.600 0.019 0.000 0.994 368 E CA 1.321 57.788 56.400 0.110 0.000 0.801 368 E CB -0.361 29.391 29.700 0.087 0.000 0.743 368 E HN 0.424 nan 8.360 nan 0.000 0.453 369 W N -0.355 120.837 121.300 -0.181 0.000 2.354 369 W HA -0.198 4.459 4.660 -0.004 0.000 0.315 369 W C 2.046 178.306 176.519 -0.432 0.000 1.206 369 W CA 1.774 58.968 57.345 -0.253 0.000 1.290 369 W CB -0.480 28.834 29.460 -0.243 0.000 1.152 369 W HN -0.077 nan 8.180 nan 0.000 0.489 370 V N 0.300 119.998 119.914 -0.359 0.000 2.287 370 V HA -0.363 3.755 4.120 -0.004 0.000 0.248 370 V C 1.852 177.396 176.094 -0.917 0.000 1.053 370 V CA 2.365 64.110 62.300 -0.925 0.000 1.027 370 V CB -1.256 29.881 31.823 -1.143 0.000 0.646 370 V HN 0.399 nan 8.190 nan 0.000 0.447 371 W N 0.073 121.164 121.300 -0.348 0.000 2.338 371 W HA -0.193 4.465 4.660 -0.004 0.000 0.304 371 W C 2.646 178.998 176.519 -0.279 0.000 1.212 371 W CA 1.353 58.521 57.345 -0.295 0.000 1.264 371 W CB -1.028 28.309 29.460 -0.206 0.000 1.142 371 W HN 0.129 nan 8.180 nan 0.000 0.512 372 T N -0.157 114.304 114.554 -0.156 0.000 2.746 372 T HA -0.293 4.055 4.350 -0.004 0.000 0.267 372 T C 1.581 176.063 174.700 -0.363 0.000 1.039 372 T CA 1.731 63.687 62.100 -0.240 0.000 1.142 372 T CB -0.412 68.267 68.868 -0.315 0.000 0.866 372 T HN 0.034 nan 8.240 nan 0.000 0.444 373 Q N 0.647 120.060 119.800 -0.646 0.000 2.167 373 Q HA -0.003 4.335 4.340 -0.004 0.000 0.202 373 Q C 2.179 178.084 176.000 -0.158 0.000 0.970 373 Q CA 0.730 56.152 55.803 -0.634 0.000 0.855 373 Q CB -0.550 27.392 28.738 -1.326 0.000 0.911 373 Q HN 0.353 nan 8.270 nan 0.000 0.438 374 V N -0.038 119.828 119.914 -0.081 0.000 2.546 374 V HA -0.261 3.857 4.120 -0.004 0.000 0.254 374 V C 2.075 178.299 176.094 0.216 0.000 1.076 374 V CA 1.786 64.214 62.300 0.213 0.000 1.087 374 V CB -1.254 30.666 31.823 0.162 0.000 0.674 374 V HN 0.580 nan 8.190 nan 0.000 0.470 375 G N 0.034 108.887 108.800 0.089 0.000 2.432 375 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.219 375 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.219 375 G C 1.406 176.334 174.900 0.048 0.000 1.135 375 G CA 0.674 45.819 45.100 0.073 0.000 0.767 375 G HN 0.563 nan 8.290 nan 0.000 0.550 376 E N 0.089 120.320 120.200 0.052 0.000 2.150 376 E HA -0.069 4.279 4.350 -0.004 0.000 0.193 376 E C 2.018 178.722 176.600 0.174 0.000 0.985 376 E CA 0.399 56.848 56.400 0.082 0.000 0.814 376 E CB -0.331 29.418 29.700 0.081 0.000 0.752 376 E HN 0.526 nan 8.360 nan 0.000 0.466 377 F N 1.575 121.568 119.950 0.071 0.000 2.270 377 F HA 0.103 4.628 4.527 -0.004 0.000 0.295 377 F C 0.949 176.754 175.800 0.010 0.000 1.087 377 F CA 0.119 58.161 58.000 0.070 0.000 1.365 377 F CB 0.006 39.079 39.000 0.121 0.000 1.056 377 F HN -0.194 nan 8.300 nan 0.000 0.506 378 L N 2.852 123.981 121.223 -0.157 0.000 2.490 378 L HA 0.141 4.478 4.340 -0.004 0.000 0.274 378 L C -0.049 176.646 176.870 -0.293 0.000 1.201 378 L CA 0.035 54.684 54.840 -0.319 0.000 0.869 378 L CB 0.371 42.334 42.059 -0.160 0.000 1.123 378 L HN 0.190 nan 8.230 nan 0.000 0.484 379 R N 1.414 121.710 120.500 -0.339 0.000 2.854 379 R HA 0.452 4.790 4.340 -0.004 0.000 0.271 379 R C -0.849 175.332 176.300 -0.197 0.000 0.996 379 R CA -1.001 54.962 56.100 -0.229 0.000 0.961 379 R CB 0.982 31.158 30.300 -0.207 0.000 1.182 379 R HN 0.374 nan 8.270 nan 0.000 0.479 380 E N 0.648 120.762 120.200 -0.143 0.000 2.765 380 E HA 0.020 4.368 4.350 -0.004 0.000 0.256 380 E C 0.529 177.063 176.600 -0.111 0.000 0.935 380 E CA 1.643 57.973 56.400 -0.116 0.000 0.954 380 E CB 0.276 29.926 29.700 -0.082 0.000 0.908 380 E HN 0.917 nan 8.360 nan 0.000 0.500 381 G N 3.425 112.164 108.800 -0.101 0.000 2.195 381 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.246 381 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.246 381 G C -0.073 174.768 174.900 -0.098 0.000 0.984 381 G CA -0.007 45.044 45.100 -0.082 0.000 0.633 381 G HN 0.570 nan 8.290 nan 0.000 0.525 382 D N 0.163 120.471 120.400 -0.153 0.000 2.423 382 D HA 0.419 5.057 4.640 -0.004 0.000 0.238 382 D C 0.617 176.852 176.300 -0.108 0.000 1.142 382 D CA 0.260 54.160 54.000 -0.167 0.000 0.884 382 D CB 1.536 42.179 40.800 -0.262 0.000 1.199 382 D HN 0.227 nan 8.370 nan 0.000 0.438 383 V N 2.122 122.005 119.914 -0.052 0.000 2.370 383 V HA 0.299 4.416 4.120 -0.004 0.000 0.283 383 V C 0.055 176.162 176.094 0.021 0.000 1.023 383 V CA -0.744 61.577 62.300 0.035 0.000 0.857 383 V CB 1.704 33.560 31.823 0.055 0.000 0.985 383 V HN 0.219 nan 8.190 nan 0.000 0.443 384 V N 6.794 126.725 119.914 0.028 0.000 2.350 384 V HA 0.510 4.628 4.120 -0.004 0.000 0.285 384 V C -0.230 175.990 176.094 0.211 0.000 1.014 384 V CA -0.299 62.062 62.300 0.101 0.000 0.831 384 V CB 1.384 33.197 31.823 -0.017 0.000 1.000 384 V HN 0.693 nan 8.190 nan 0.000 0.433 385 I N 4.637 125.346 120.570 0.232 0.000 2.378 385 I HA 0.600 4.767 4.170 -0.004 0.000 0.291 385 I C 0.059 176.356 176.117 0.300 0.000 0.992 385 I CA -0.344 61.084 61.300 0.213 0.000 1.154 385 I CB 2.185 40.252 38.000 0.113 0.000 1.315 385 I HN 0.641 nan 8.210 nan 0.000 0.448 386 T N 0.826 115.542 114.554 0.271 0.000 2.840 386 T HA 0.419 4.766 4.350 -0.004 0.000 0.287 386 T C -0.532 174.281 174.700 0.189 0.000 0.991 386 T CA -0.851 61.408 62.100 0.266 0.000 0.964 386 T CB 2.004 70.965 68.868 0.154 0.000 0.954 386 T HN 0.438 nan 8.240 nan 0.000 0.438 387 E N 2.317 122.636 120.200 0.199 0.000 2.373 387 E HA 0.304 4.652 4.350 -0.004 0.000 0.267 387 E C 0.060 176.732 176.600 0.120 0.000 1.032 387 E CA 0.026 56.524 56.400 0.164 0.000 0.889 387 E CB 0.540 30.334 29.700 0.156 0.000 0.984 387 E HN 0.683 nan 8.360 nan 0.000 0.425 388 T N 2.909 117.524 114.554 0.102 0.000 2.891 388 T HA 0.411 4.759 4.350 -0.004 0.000 0.296 388 T C 0.313 175.060 174.700 0.078 0.000 1.025 388 T CA 1.116 63.259 62.100 0.072 0.000 1.149 388 T CB -0.226 68.675 68.868 0.056 0.000 1.007 388 T HN 0.751 nan 8.240 nan 0.000 0.528 389 G N 2.582 111.441 108.800 0.099 0.000 2.331 389 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.479 389 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.479 389 G C 0.916 175.892 174.900 0.127 0.000 1.262 389 G CA 0.388 45.541 45.100 0.090 0.000 1.029 389 G HN 0.910 nan 8.290 nan 0.000 0.487 390 T N -1.716 112.897 114.554 0.099 0.000 2.778 390 T HA -0.117 4.231 4.350 -0.004 0.000 0.269 390 T C 2.392 177.129 174.700 0.060 0.000 1.050 390 T CA 2.929 65.089 62.100 0.100 0.000 1.137 390 T CB -0.516 68.453 68.868 0.168 0.000 0.860 390 T HN 0.978 nan 8.240 nan 0.000 0.468 391 S N 2.058 117.812 115.700 0.090 0.000 2.355 391 S HA 0.122 4.590 4.470 -0.004 0.000 0.222 391 S C 2.708 177.081 174.600 -0.379 0.000 1.031 391 S CA 0.937 59.062 58.200 -0.125 0.000 0.993 391 S CB -0.992 62.337 63.200 0.215 0.000 0.859 391 S HN 0.803 nan 8.310 nan 0.000 0.453 392 A N 1.373 124.113 122.820 -0.134 0.000 1.873 392 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 392 A C 1.898 179.274 177.584 -0.348 0.000 1.193 392 A CA 1.736 53.658 52.037 -0.191 0.000 0.629 392 A CB -1.143 17.782 19.000 -0.125 0.000 0.826 392 A HN 0.453 nan 8.150 nan 0.000 0.447 393 F N 0.220 119.974 119.950 -0.327 0.000 2.171 393 F HA -0.043 4.481 4.527 -0.004 0.000 0.300 393 F C 2.649 178.144 175.800 -0.509 0.000 1.090 393 F CA 1.246 59.037 58.000 -0.348 0.000 1.293 393 F CB -0.775 38.052 39.000 -0.288 0.000 1.013 393 F HN 0.295 nan 8.300 nan 0.000 0.486 394 G N -0.379 108.015 108.800 -0.676 0.000 2.394 394 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.215 394 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.215 394 G C 1.606 175.734 174.900 -1.286 0.000 1.165 394 G CA 0.572 44.797 45.100 -1.458 0.000 0.784 394 G HN 0.273 nan 8.290 nan 0.000 0.535 395 I N 1.769 121.656 120.570 -1.140 0.000 2.502 395 I HA -0.150 4.018 4.170 -0.004 0.000 0.258 395 I C 1.954 177.853 176.117 -0.363 0.000 1.172 395 I CA 0.680 61.639 61.300 -0.569 0.000 1.430 395 I CB -0.200 37.604 38.000 -0.326 0.000 1.086 395 I HN 0.039 nan 8.210 nan 0.000 0.440 396 N N 0.612 119.096 118.700 -0.360 0.000 2.289 396 N HA -0.169 4.568 4.740 -0.004 0.000 0.184 396 N C 1.551 176.952 175.510 -0.182 0.000 1.016 396 N CA 1.202 54.097 53.050 -0.259 0.000 0.872 396 N CB -0.294 38.059 38.487 -0.224 0.000 0.973 396 N HN 0.615 nan 8.380 nan 0.000 0.433 397 Q N -0.168 119.540 119.800 -0.153 0.000 2.451 397 Q HA 0.067 4.404 4.340 -0.004 0.000 0.206 397 Q C -0.006 175.981 176.000 -0.021 0.000 0.947 397 Q CA 0.421 56.187 55.803 -0.063 0.000 0.937 397 Q CB -0.609 28.120 28.738 -0.015 0.000 1.025 397 Q HN 0.023 nan 8.270 nan 0.000 0.511 398 T N 2.172 116.707 114.554 -0.031 0.000 2.851 398 T HA 0.090 4.437 4.350 -0.004 0.000 0.298 398 T C -0.678 174.059 174.700 0.063 0.000 0.977 398 T CA -0.245 61.897 62.100 0.069 0.000 1.126 398 T CB 0.693 69.671 68.868 0.184 0.000 0.916 398 T HN 0.224 nan 8.240 nan 0.000 0.529 399 H N 3.261 122.354 119.070 0.037 0.000 2.604 399 H HA 0.281 4.835 4.556 -0.004 0.000 0.306 399 H C -0.610 174.851 175.328 0.222 0.000 1.075 399 H CA -0.888 55.189 56.048 0.048 0.000 1.357 399 H CB 0.262 30.051 29.762 0.044 0.000 1.426 399 H HN 0.302 nan 8.280 nan 0.000 0.470 400 F N 5.855 125.769 119.950 -0.061 0.000 2.384 400 F HA 0.246 4.770 4.527 -0.004 0.000 0.338 400 F C -1.807 173.808 175.800 -0.309 0.000 1.103 400 F CA -3.138 54.766 58.000 -0.161 0.000 1.157 400 F CB 0.787 39.705 39.000 -0.138 0.000 1.167 400 F HN 0.536 nan 8.300 nan 0.000 0.529 401 P HA 0.045 nan 4.420 nan 0.000 0.272 401 P C -0.316 176.917 177.300 -0.111 0.000 1.230 401 P CA -0.334 62.677 63.100 -0.147 0.000 0.788 401 P CB 0.461 32.075 31.700 -0.144 0.000 0.949 402 N N 1.765 120.401 118.700 -0.106 0.000 2.305 402 N HA -0.128 4.610 4.740 -0.004 0.000 0.232 402 N C 0.820 176.292 175.510 -0.064 0.000 1.274 402 N CA 0.575 53.580 53.050 -0.074 0.000 0.870 402 N CB -0.653 37.805 38.487 -0.049 0.000 1.105 402 N HN 0.649 nan 8.380 nan 0.000 0.436 403 N N -0.921 117.755 118.700 -0.040 0.000 2.725 403 N HA -0.229 4.509 4.740 -0.004 0.000 0.251 403 N C -1.245 174.240 175.510 -0.042 0.000 1.031 403 N CA 0.387 53.422 53.050 -0.026 0.000 0.720 403 N CB -0.696 37.775 38.487 -0.026 0.000 0.930 403 N HN 0.442 nan 8.380 nan 0.000 0.543 404 T N 1.530 116.048 114.554 -0.059 0.000 2.829 404 T HA 0.262 4.610 4.350 -0.004 0.000 0.282 404 T C -0.612 174.071 174.700 -0.028 0.000 0.990 404 T CA -0.306 61.707 62.100 -0.146 0.000 1.028 404 T CB 1.354 69.955 68.868 -0.445 0.000 0.951 404 T HN 0.261 nan 8.240 nan 0.000 0.460 405 Y N 1.839 122.071 120.300 -0.114 0.000 2.342 405 Y HA 0.556 5.103 4.550 -0.004 0.000 0.338 405 Y C 0.362 176.265 175.900 0.005 0.000 0.965 405 Y CA -0.558 57.524 58.100 -0.030 0.000 1.159 405 Y CB 0.691 39.129 38.460 -0.036 0.000 1.157 405 Y HN 0.800 nan 8.280 nan 0.000 0.486 406 G N 6.349 114.975 108.800 -0.289 0.000 2.371 406 G HA2 0.593 4.550 3.960 -0.004 0.000 0.326 406 G HA3 0.593 4.550 3.960 -0.004 0.000 0.326 406 G C -1.340 173.525 174.900 -0.059 0.000 1.127 406 G CA -0.716 44.384 45.100 -0.001 0.000 0.885 406 G HN 0.674 nan 8.290 nan 0.000 0.477 407 I N 1.354 121.995 120.570 0.118 0.000 2.439 407 I HA 0.422 4.590 4.170 -0.004 0.000 0.285 407 I C -0.270 175.959 176.117 0.187 0.000 1.021 407 I CA -0.454 60.950 61.300 0.173 0.000 1.091 407 I CB 2.102 40.253 38.000 0.252 0.000 1.242 407 I HN 0.441 nan 8.210 nan 0.000 0.439 408 S N 5.350 121.139 115.700 0.148 0.000 2.649 408 S HA 0.231 4.699 4.470 -0.004 0.000 0.274 408 S C -0.784 173.864 174.600 0.080 0.000 1.176 408 S CA -0.504 57.767 58.200 0.118 0.000 0.988 408 S CB 1.569 64.787 63.200 0.030 0.000 1.071 408 S HN 0.664 nan 8.310 nan 0.000 0.478 409 Q N 4.751 124.604 119.800 0.088 0.000 3.091 409 Q HA 0.276 4.614 4.340 -0.004 0.000 0.301 409 Q C 0.661 176.664 176.000 0.005 0.000 1.337 409 Q CA -0.244 55.553 55.803 -0.011 0.000 1.083 409 Q CB 0.070 28.691 28.738 -0.196 0.000 1.477 409 Q HN 0.726 nan 8.270 nan 0.000 0.537 410 V N 1.821 121.737 119.914 0.004 0.000 2.427 410 V HA -0.244 3.873 4.120 -0.004 0.000 0.248 410 V C 1.840 177.951 176.094 0.029 0.000 1.051 410 V CA 1.280 63.586 62.300 0.009 0.000 1.048 410 V CB -0.351 31.447 31.823 -0.042 0.000 0.666 410 V HN 0.564 nan 8.190 nan 0.000 0.456 411 L N -0.500 120.740 121.223 0.028 0.000 1.993 411 L HA -0.084 4.253 4.340 -0.004 0.000 0.206 411 L C 2.169 179.101 176.870 0.105 0.000 1.074 411 L CA 2.097 56.964 54.840 0.046 0.000 0.746 411 L CB -0.909 41.205 42.059 0.092 0.000 0.896 411 L HN 0.468 nan 8.230 nan 0.000 0.435 412 W N 0.806 122.064 121.300 -0.070 0.000 2.379 412 W HA -0.034 4.623 4.660 -0.004 0.000 0.307 412 W C 1.270 177.756 176.519 -0.054 0.000 1.200 412 W CA 1.493 58.797 57.345 -0.069 0.000 1.297 412 W CB -0.198 29.199 29.460 -0.104 0.000 1.140 412 W HN 0.471 nan 8.180 nan 0.000 0.507 413 G N 1.564 110.323 108.800 -0.067 0.000 2.295 413 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.287 413 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.287 413 G C -0.087 174.699 174.900 -0.190 0.000 1.055 413 G CA 0.570 45.614 45.100 -0.095 0.000 0.922 413 G HN 0.308 nan 8.290 nan 0.000 0.503 414 S N 0.054 115.641 115.700 -0.188 0.000 2.399 414 S HA 0.563 5.031 4.470 -0.004 0.000 0.301 414 S C 1.069 175.676 174.600 0.011 0.000 1.093 414 S CA -0.454 57.685 58.200 -0.101 0.000 1.077 414 S CB -0.218 63.036 63.200 0.090 0.000 0.980 414 S HN 1.081 nan 8.310 nan 0.000 0.494 415 I N 2.834 123.404 120.570 0.001 0.000 2.710 415 I HA 0.577 4.744 4.170 -0.004 0.000 0.286 415 I C 1.312 177.470 176.117 0.068 0.000 1.181 415 I CA 0.528 61.844 61.300 0.027 0.000 1.430 415 I CB 0.097 38.084 38.000 -0.022 0.000 1.367 415 I HN 0.773 nan 8.210 nan 0.000 0.577 416 G N 4.595 113.431 108.800 0.060 0.000 2.279 416 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.223 416 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.223 416 G C 0.548 175.374 174.900 -0.124 0.000 1.015 416 G CA 0.433 45.578 45.100 0.075 0.000 0.621 416 G HN 0.891 nan 8.290 nan 0.000 0.506 417 F N 3.302 122.859 119.950 -0.655 0.000 2.111 417 F HA -0.184 4.341 4.527 -0.004 0.000 0.300 417 F C 2.742 178.281 175.800 -0.435 0.000 1.088 417 F CA 3.438 60.714 58.000 -1.206 0.000 1.243 417 F CB -0.627 37.932 39.000 -0.734 0.000 0.996 417 F HN 0.434 nan 8.300 nan 0.000 0.483 418 T N -3.123 111.213 114.554 -0.363 0.000 2.867 418 T HA -0.143 4.204 4.350 -0.004 0.000 0.268 418 T C 1.844 176.394 174.700 -0.251 0.000 1.057 418 T CA 1.593 63.463 62.100 -0.384 0.000 1.136 418 T CB -1.258 67.563 68.868 -0.078 0.000 0.874 418 T HN 0.363 nan 8.240 nan 0.000 0.466 419 T N 1.593 116.084 114.554 -0.105 0.000 2.720 419 T HA 0.023 4.370 4.350 -0.004 0.000 0.268 419 T C 2.300 176.974 174.700 -0.044 0.000 1.037 419 T CA 1.355 63.444 62.100 -0.019 0.000 1.144 419 T CB -1.087 67.826 68.868 0.075 0.000 0.864 419 T HN 0.600 nan 8.240 nan 0.000 0.444 420 G N 1.112 109.888 108.800 -0.039 0.000 2.404 420 G HA2 0.028 3.986 3.960 -0.004 0.000 0.215 420 G HA3 0.028 3.986 3.960 -0.004 0.000 0.215 420 G C 1.874 176.683 174.900 -0.151 0.000 1.174 420 G CA 0.781 45.883 45.100 0.003 0.000 0.780 420 G HN 0.588 nan 8.290 nan 0.000 0.537 421 A N 0.414 122.995 122.820 -0.400 0.000 1.933 421 A HA -0.029 4.289 4.320 -0.004 0.000 0.218 421 A C 2.518 179.977 177.584 -0.209 0.000 1.175 421 A CA 2.466 54.233 52.037 -0.451 0.000 0.628 421 A CB -1.028 17.342 19.000 -1.050 0.000 0.814 421 A HN 0.296 nan 8.150 nan 0.000 0.444 422 T N 0.247 114.702 114.554 -0.165 0.000 2.665 422 T HA -0.207 4.140 4.350 -0.004 0.000 0.268 422 T C 1.840 176.514 174.700 -0.043 0.000 1.035 422 T CA 1.684 63.744 62.100 -0.067 0.000 1.151 422 T CB -0.474 68.371 68.868 -0.039 0.000 0.862 422 T HN 0.387 nan 8.240 nan 0.000 0.438 423 L N 1.210 122.409 121.223 -0.039 0.000 2.012 423 L HA 0.020 4.358 4.340 -0.004 0.000 0.210 423 L C 2.559 179.503 176.870 0.123 0.000 1.073 423 L CA 2.231 57.064 54.840 -0.013 0.000 0.748 423 L CB -1.063 41.029 42.059 0.054 0.000 0.891 423 L HN 0.294 nan 8.230 nan 0.000 0.431 424 G N -1.456 107.410 108.800 0.109 0.000 2.403 424 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.216 424 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.216 424 G C 1.591 176.681 174.900 0.317 0.000 1.154 424 G CA 0.658 45.923 45.100 0.274 0.000 0.784 424 G HN 0.644 nan 8.290 nan 0.000 0.538 425 A N 1.319 124.200 122.820 0.102 0.000 1.877 425 A HA 0.242 4.559 4.320 -0.004 0.000 0.216 425 A C 2.809 180.412 177.584 0.032 0.000 1.186 425 A CA 2.308 54.363 52.037 0.030 0.000 0.620 425 A CB -0.821 18.181 19.000 0.004 0.000 0.822 425 A HN 0.750 nan 8.150 nan 0.000 0.443 426 A N -1.267 121.565 122.820 0.019 0.000 1.930 426 A HA 0.009 4.327 4.320 -0.004 0.000 0.217 426 A C 2.010 179.592 177.584 -0.003 0.000 1.175 426 A CA 1.350 53.367 52.037 -0.032 0.000 0.627 426 A CB -0.762 18.175 19.000 -0.106 0.000 0.815 426 A HN 0.495 nan 8.150 nan 0.000 0.443 427 F N 0.184 120.194 119.950 0.100 0.000 2.095 427 F HA -0.186 4.338 4.527 -0.004 0.000 0.298 427 F C 2.856 178.716 175.800 0.100 0.000 1.104 427 F CA 1.132 59.197 58.000 0.108 0.000 1.232 427 F CB -0.267 38.848 39.000 0.192 0.000 0.987 427 F HN 0.285 nan 8.300 nan 0.000 0.475 428 A N 0.046 123.005 122.820 0.233 0.000 1.877 428 A HA -0.120 4.198 4.320 -0.004 0.000 0.216 428 A C 2.348 179.883 177.584 -0.082 0.000 1.186 428 A CA 1.715 53.666 52.037 -0.142 0.000 0.620 428 A CB -1.358 17.351 19.000 -0.486 0.000 0.822 428 A HN 0.330 nan 8.150 nan 0.000 0.443 429 A N -0.345 122.444 122.820 -0.053 0.000 1.940 429 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 429 A C 2.053 179.626 177.584 -0.019 0.000 1.176 429 A CA 1.917 53.923 52.037 -0.051 0.000 0.631 429 A CB -0.568 18.408 19.000 -0.040 0.000 0.814 429 A HN 0.707 nan 8.150 nan 0.000 0.446 430 E N 0.043 120.252 120.200 0.016 0.000 2.077 430 E HA -0.234 4.114 4.350 -0.004 0.000 0.193 430 E C 1.761 178.382 176.600 0.035 0.000 0.989 430 E CA 1.475 57.895 56.400 0.034 0.000 0.800 430 E CB -0.150 29.589 29.700 0.065 0.000 0.746 430 E HN 0.782 nan 8.360 nan 0.000 0.452 431 E N -0.004 120.221 120.200 0.041 0.000 2.274 431 E HA -0.095 4.253 4.350 -0.004 0.000 0.194 431 E C 2.034 178.630 176.600 -0.006 0.000 0.996 431 E CA 0.664 57.080 56.400 0.027 0.000 0.840 431 E CB 0.102 29.827 29.700 0.042 0.000 0.772 431 E HN 0.384 nan 8.360 nan 0.000 0.491 432 I N 0.431 120.983 120.570 -0.030 0.000 2.385 432 I HA -0.042 4.125 4.170 -0.004 0.000 0.244 432 I C 0.468 176.569 176.117 -0.027 0.000 1.089 432 I CA 0.570 61.845 61.300 -0.042 0.000 1.410 432 I CB 0.544 38.499 38.000 -0.075 0.000 1.117 432 I HN -0.027 nan 8.210 nan 0.000 0.429 433 D N -0.818 119.567 120.400 -0.024 0.000 2.548 433 D HA 0.154 4.791 4.640 -0.004 0.000 0.214 433 D C -2.307 173.986 176.300 -0.011 0.000 1.345 433 D CA -1.459 52.531 54.000 -0.017 0.000 0.945 433 D CB 1.591 42.376 40.800 -0.025 0.000 1.499 433 D HN -0.221 nan 8.370 nan 0.000 0.579 434 P HA -0.045 nan 4.420 nan 0.000 0.223 434 P C 0.786 178.086 177.300 -0.001 0.000 1.144 434 P CA 0.884 63.987 63.100 0.004 0.000 0.783 434 P CB 0.318 32.025 31.700 0.011 0.000 0.771 435 K N -0.625 119.770 120.400 -0.008 0.000 2.366 435 K HA -0.001 4.317 4.320 -0.004 0.000 0.198 435 K C 0.604 177.191 176.600 -0.021 0.000 1.044 435 K CA 0.450 56.729 56.287 -0.012 0.000 0.973 435 K CB -0.020 32.470 32.500 -0.017 0.000 0.767 435 K HN 0.179 nan 8.250 nan 0.000 0.475 436 K N 2.040 122.425 120.400 -0.025 0.000 2.416 436 K HA 0.078 4.396 4.320 -0.004 0.000 0.283 436 K C -0.189 176.400 176.600 -0.018 0.000 1.037 436 K CA 0.306 56.572 56.287 -0.036 0.000 0.995 436 K CB 0.687 33.162 32.500 -0.042 0.000 0.938 436 K HN 0.075 nan 8.250 nan 0.000 0.475 437 R N 1.449 121.933 120.500 -0.027 0.000 2.486 437 R HA 0.403 4.740 4.340 -0.004 0.000 0.286 437 R C -0.514 175.799 176.300 0.021 0.000 0.999 437 R CA -0.839 55.276 56.100 0.026 0.000 0.993 437 R CB 1.332 31.618 30.300 -0.023 0.000 1.084 437 R HN 0.216 nan 8.270 nan 0.000 0.487 438 V N 4.445 124.415 119.914 0.092 0.000 2.444 438 V HA 0.433 4.551 4.120 -0.004 0.000 0.294 438 V C -0.306 175.876 176.094 0.146 0.000 1.022 438 V CA -0.592 61.753 62.300 0.076 0.000 0.850 438 V CB 1.574 33.425 31.823 0.046 0.000 0.992 438 V HN 0.596 nan 8.190 nan 0.000 0.426 439 I N 6.034 126.664 120.570 0.100 0.000 2.439 439 I HA 0.465 4.632 4.170 -0.004 0.000 0.285 439 I C -0.931 175.204 176.117 0.029 0.000 1.021 439 I CA -0.631 60.735 61.300 0.111 0.000 1.091 439 I CB 1.895 39.934 38.000 0.064 0.000 1.242 439 I HN 0.413 nan 8.210 nan 0.000 0.439 440 L N 7.329 128.561 121.223 0.014 0.000 2.322 440 L HA 0.631 4.969 4.340 -0.004 0.000 0.281 440 L C -1.567 175.243 176.870 -0.101 0.000 1.014 440 L CA 0.028 54.881 54.840 0.022 0.000 0.815 440 L CB 1.102 43.207 42.059 0.077 0.000 1.247 440 L HN 0.282 nan 8.230 nan 0.000 0.421 441 F N 6.622 126.773 119.950 0.336 0.000 2.403 441 F HA 0.577 5.102 4.527 -0.004 0.000 0.355 441 F C -0.085 175.882 175.800 0.278 0.000 1.119 441 F CA -0.425 57.798 58.000 0.372 0.000 1.007 441 F CB 1.413 40.683 39.000 0.451 0.000 1.194 441 F HN 0.380 nan 8.300 nan 0.000 0.443 442 I N 2.220 123.014 120.570 0.374 0.000 2.533 442 I HA 0.728 4.895 4.170 -0.004 0.000 0.290 442 I C 0.199 176.449 176.117 0.222 0.000 1.056 442 I CA -0.456 60.995 61.300 0.251 0.000 1.057 442 I CB 1.497 39.600 38.000 0.171 0.000 1.240 442 I HN 0.607 nan 8.210 nan 0.000 0.423 443 G N 4.161 113.076 108.800 0.193 0.000 2.636 443 G HA2 0.049 4.007 3.960 -0.004 0.000 0.246 443 G HA3 0.049 4.007 3.960 -0.004 0.000 0.246 443 G C 0.620 175.582 174.900 0.105 0.000 1.216 443 G CA 0.303 45.499 45.100 0.159 0.000 0.854 443 G HN 0.839 nan 8.290 nan 0.000 0.572 444 D N 0.365 120.807 120.400 0.070 0.000 2.144 444 D HA -0.112 4.526 4.640 -0.004 0.000 0.199 444 D C 2.188 178.511 176.300 0.039 0.000 0.984 444 D CA 1.495 55.517 54.000 0.036 0.000 0.834 444 D CB -0.934 39.902 40.800 0.060 0.000 0.955 444 D HN 0.471 nan 8.370 nan 0.000 0.465 445 G N 0.202 109.078 108.800 0.127 0.000 2.404 445 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.215 445 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.215 445 G C 1.853 176.860 174.900 0.178 0.000 1.174 445 G CA 1.093 46.355 45.100 0.269 0.000 0.780 445 G HN 0.361 nan 8.290 nan 0.000 0.537 446 S N 0.395 116.171 115.700 0.127 0.000 2.382 446 S HA -0.115 4.353 4.470 -0.004 0.000 0.228 446 S C 2.156 176.818 174.600 0.104 0.000 1.027 446 S CA 1.120 59.375 58.200 0.092 0.000 0.991 446 S CB -0.269 62.983 63.200 0.088 0.000 0.823 446 S HN 0.270 nan 8.310 nan 0.000 0.469 447 L N 2.153 123.435 121.223 0.099 0.000 2.083 447 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 447 L C 2.159 179.121 176.870 0.154 0.000 1.083 447 L CA 1.704 56.624 54.840 0.133 0.000 0.752 447 L CB -0.701 41.447 42.059 0.149 0.000 0.899 447 L HN 0.284 nan 8.230 nan 0.000 0.433 448 Q N -0.943 118.848 119.800 -0.015 0.000 2.181 448 Q HA -0.202 4.135 4.340 -0.004 0.000 0.205 448 Q C 2.024 178.161 176.000 0.230 0.000 0.980 448 Q CA 1.426 57.195 55.803 -0.056 0.000 0.862 448 Q CB -0.262 28.215 28.738 -0.434 0.000 0.905 448 Q HN 0.438 nan 8.270 nan 0.000 0.429 449 L N -0.242 121.095 121.223 0.190 0.000 2.240 449 L HA -0.057 4.281 4.340 -0.004 0.000 0.211 449 L C 1.928 178.944 176.870 0.244 0.000 1.106 449 L CA 1.631 56.600 54.840 0.215 0.000 0.793 449 L CB -0.200 41.975 42.059 0.193 0.000 0.927 449 L HN 0.287 nan 8.230 nan 0.000 0.446 450 T N -6.826 107.879 114.554 0.251 0.000 3.209 450 T HA 0.122 4.470 4.350 -0.004 0.000 0.295 450 T C 1.422 176.261 174.700 0.232 0.000 0.977 450 T CA 0.232 62.477 62.100 0.242 0.000 0.922 450 T CB -0.290 68.739 68.868 0.269 0.000 1.152 450 T HN -0.134 nan 8.240 nan 0.000 0.527 451 V N 2.900 123.002 119.914 0.313 0.000 2.313 451 V HA -0.307 3.811 4.120 -0.004 0.000 0.253 451 V C 2.858 179.122 176.094 0.284 0.000 1.070 451 V CA 2.827 65.360 62.300 0.388 0.000 1.057 451 V CB -0.423 31.772 31.823 0.620 0.000 0.653 451 V HN 0.769 nan 8.190 nan 0.000 0.450 452 Q N -0.832 119.041 119.800 0.121 0.000 2.364 452 Q HA -0.236 4.102 4.340 -0.004 0.000 0.209 452 Q C 1.761 177.629 176.000 -0.220 0.000 0.977 452 Q CA 1.771 57.435 55.803 -0.232 0.000 0.885 452 Q CB -0.558 28.071 28.738 -0.182 0.000 0.941 452 Q HN 0.612 nan 8.270 nan 0.000 0.464 453 E N 1.113 121.297 120.200 -0.025 0.000 2.409 453 E HA 0.049 4.397 4.350 -0.004 0.000 0.198 453 E C 1.749 178.348 176.600 -0.002 0.000 1.024 453 E CA 0.272 56.668 56.400 -0.006 0.000 0.861 453 E CB -0.339 29.392 29.700 0.053 0.000 0.788 453 E HN 0.484 nan 8.360 nan 0.000 0.521 454 I N -0.420 120.167 120.570 0.028 0.000 2.335 454 I HA -0.300 3.867 4.170 -0.004 0.000 0.251 454 I C 2.337 178.467 176.117 0.022 0.000 1.129 454 I CA 1.053 62.404 61.300 0.085 0.000 1.402 454 I CB -0.311 37.843 38.000 0.256 0.000 1.069 454 I HN 0.097 nan 8.210 nan 0.000 0.424 455 S N 0.244 115.829 115.700 -0.192 0.000 2.374 455 S HA -0.221 4.246 4.470 -0.004 0.000 0.227 455 S C 2.001 176.573 174.600 -0.047 0.000 1.037 455 S CA 2.376 60.444 58.200 -0.220 0.000 1.024 455 S CB -0.294 62.607 63.200 -0.497 0.000 0.861 455 S HN 0.472 nan 8.310 nan 0.000 0.456 456 T N 1.643 116.201 114.554 0.006 0.000 3.023 456 T HA 0.138 4.486 4.350 -0.004 0.000 0.266 456 T C 1.738 176.551 174.700 0.187 0.000 1.093 456 T CA 0.954 63.143 62.100 0.149 0.000 1.129 456 T CB -0.166 68.819 68.868 0.194 0.000 0.899 456 T HN 0.395 nan 8.240 nan 0.000 0.491 457 M N 0.389 120.027 119.600 0.063 0.000 2.099 457 M HA 0.069 4.547 4.480 -0.004 0.000 0.262 457 M C 2.079 178.397 176.300 0.031 0.000 1.067 457 M CA 1.579 56.877 55.300 -0.004 0.000 1.124 457 M CB -0.512 32.072 32.600 -0.026 0.000 1.353 457 M HN 0.173 nan 8.290 nan 0.000 0.410 458 I N -0.218 120.372 120.570 0.033 0.000 2.208 458 I HA -0.324 3.844 4.170 -0.004 0.000 0.245 458 I C 2.675 178.798 176.117 0.011 0.000 1.097 458 I CA 1.407 62.721 61.300 0.024 0.000 1.363 458 I CB -0.498 37.519 38.000 0.030 0.000 1.051 458 I HN 0.284 nan 8.210 nan 0.000 0.413 459 R N 0.254 120.758 120.500 0.006 0.000 2.105 459 R HA -0.212 4.126 4.340 -0.004 0.000 0.239 459 R C 1.743 177.917 176.300 -0.210 0.000 1.135 459 R CA 1.840 57.879 56.100 -0.102 0.000 0.967 459 R CB -0.275 29.966 30.300 -0.098 0.000 0.861 459 R HN 0.378 nan 8.270 nan 0.000 0.442 460 W N -0.058 121.249 121.300 0.011 0.000 3.290 460 W HA 0.300 4.958 4.660 -0.004 0.000 0.287 460 W C 0.846 177.353 176.519 -0.019 0.000 1.288 460 W CA 0.558 57.919 57.345 0.026 0.000 1.725 460 W CB 0.440 29.928 29.460 0.047 0.000 1.103 460 W HN 0.380 nan 8.180 nan 0.000 0.670 461 G N 1.547 110.406 108.800 0.098 0.000 2.272 461 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.280 461 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.280 461 G C -0.122 174.798 174.900 0.034 0.000 1.067 461 G CA -0.307 44.824 45.100 0.051 0.000 0.902 461 G HN 0.180 nan 8.290 nan 0.000 0.500 462 L N -1.198 120.025 121.223 -0.001 0.000 2.375 462 L HA 0.520 4.857 4.340 -0.004 0.000 0.271 462 L C 0.957 177.785 176.870 -0.070 0.000 1.107 462 L CA -0.458 54.341 54.840 -0.068 0.000 0.806 462 L CB 1.187 43.137 42.059 -0.181 0.000 1.146 462 L HN 0.121 nan 8.230 nan 0.000 0.447 463 K N 2.087 122.438 120.400 -0.081 0.000 3.135 463 K HA 0.262 4.579 4.320 -0.004 0.000 0.210 463 K C -2.418 174.088 176.600 -0.156 0.000 1.176 463 K CA -1.190 55.022 56.287 -0.126 0.000 1.064 463 K CB 0.172 32.598 32.500 -0.123 0.000 1.009 463 K HN 0.309 nan 8.250 nan 0.000 0.472 464 P HA 0.049 nan 4.420 nan 0.000 0.276 464 P C -0.871 176.355 177.300 -0.123 0.000 1.261 464 P CA -0.369 62.715 63.100 -0.027 0.000 0.800 464 P CB 0.623 32.323 31.700 -0.000 0.000 1.066 465 Y N -0.009 120.247 120.300 -0.074 0.000 2.385 465 Y HA 0.331 4.879 4.550 -0.004 0.000 0.341 465 Y C 0.475 176.289 175.900 -0.144 0.000 0.965 465 Y CA -0.394 57.611 58.100 -0.157 0.000 1.180 465 Y CB 0.667 39.103 38.460 -0.040 0.000 1.139 465 Y HN 0.011 nan 8.280 nan 0.000 0.502 466 L N 5.569 126.733 121.223 -0.100 0.000 2.353 466 L HA 0.354 4.692 4.340 -0.004 0.000 0.269 466 L C -0.965 175.831 176.870 -0.123 0.000 1.085 466 L CA -0.416 54.399 54.840 -0.043 0.000 0.938 466 L CB -0.289 41.760 42.059 -0.018 0.000 1.312 466 L HN 0.492 nan 8.230 nan 0.000 0.429 467 F N 1.987 121.927 119.950 -0.017 0.000 2.466 467 F HA 0.168 4.693 4.527 -0.004 0.000 0.363 467 F C 0.549 176.414 175.800 0.108 0.000 1.109 467 F CA -0.246 57.785 58.000 0.051 0.000 1.161 467 F CB 0.649 39.684 39.000 0.057 0.000 1.117 467 F HN 0.056 nan 8.300 nan 0.000 0.539 468 V N 5.748 125.771 119.914 0.183 0.000 2.370 468 V HA 0.226 4.344 4.120 -0.004 0.000 0.279 468 V C -0.134 176.021 176.094 0.103 0.000 1.029 468 V CA -0.732 61.616 62.300 0.079 0.000 0.870 468 V CB 1.310 33.046 31.823 -0.145 0.000 0.984 468 V HN 0.351 nan 8.190 nan 0.000 0.451 469 L N 5.145 126.457 121.223 0.149 0.000 2.270 469 L HA 0.381 4.719 4.340 -0.004 0.000 0.286 469 L C 0.510 177.431 176.870 0.086 0.000 1.059 469 L CA 0.189 55.126 54.840 0.162 0.000 0.839 469 L CB 0.354 42.557 42.059 0.241 0.000 1.221 469 L HN 0.538 nan 8.230 nan 0.000 0.431 470 N N 3.115 121.850 118.700 0.058 0.000 2.521 470 N HA 0.071 4.809 4.740 -0.004 0.000 0.236 470 N C -0.099 175.456 175.510 0.075 0.000 1.067 470 N CA -0.101 52.987 53.050 0.063 0.000 0.939 470 N CB 0.421 38.959 38.487 0.085 0.000 1.201 470 N HN 0.517 nan 8.380 nan 0.000 0.511 471 N N 1.825 120.568 118.700 0.072 0.000 2.416 471 N HA 0.109 4.846 4.740 -0.004 0.000 0.267 471 N C -0.462 175.071 175.510 0.039 0.000 1.294 471 N CA -0.490 52.594 53.050 0.056 0.000 0.891 471 N CB 0.169 38.694 38.487 0.063 0.000 1.238 471 N HN 0.328 nan 8.380 nan 0.000 0.508 472 D N -1.137 119.285 120.400 0.038 0.000 2.746 472 D HA -0.072 4.566 4.640 -0.004 0.000 0.236 472 D C 0.479 176.758 176.300 -0.034 0.000 1.129 472 D CA 1.776 55.781 54.000 0.007 0.000 0.691 472 D CB -1.170 39.631 40.800 0.002 0.000 1.077 472 D HN 0.872 nan 8.370 nan 0.000 0.432 473 G N -0.996 107.781 108.800 -0.037 0.000 2.270 473 G HA2 0.059 4.016 3.960 -0.004 0.000 0.268 473 G HA3 0.059 4.016 3.960 -0.004 0.000 0.268 473 G C -1.356 173.578 174.900 0.057 0.000 1.312 473 G CA -0.446 44.585 45.100 -0.114 0.000 1.050 473 G HN 0.195 nan 8.290 nan 0.000 0.474 474 Y N 2.198 122.507 120.300 0.016 0.000 2.714 474 Y HA 0.491 5.038 4.550 -0.004 0.000 0.333 474 Y C 2.071 177.983 175.900 0.020 0.000 1.220 474 Y CA -0.036 58.080 58.100 0.028 0.000 1.513 474 Y CB 0.220 38.712 38.460 0.053 0.000 1.435 474 Y HN 0.491 nan 8.280 nan 0.000 0.489 475 T N 2.142 116.794 114.554 0.164 0.000 2.770 475 T HA -0.171 4.177 4.350 -0.004 0.000 0.263 475 T C 2.208 176.929 174.700 0.036 0.000 1.039 475 T CA 1.160 63.308 62.100 0.080 0.000 1.142 475 T CB -0.179 68.726 68.868 0.061 0.000 0.868 475 T HN 0.674 nan 8.240 nan 0.000 0.435 476 I N 1.169 121.746 120.570 0.011 0.000 2.236 476 I HA -0.251 3.916 4.170 -0.004 0.000 0.249 476 I C 2.347 178.445 176.117 -0.031 0.000 1.102 476 I CA 1.634 62.893 61.300 -0.068 0.000 1.365 476 I CB -0.036 37.912 38.000 -0.087 0.000 1.051 476 I HN 0.206 nan 8.210 nan 0.000 0.420 477 E N 0.674 120.903 120.200 0.049 0.000 2.046 477 E HA -0.193 4.155 4.350 -0.004 0.000 0.190 477 E C 2.264 178.930 176.600 0.112 0.000 0.982 477 E CA 1.015 57.475 56.400 0.100 0.000 0.800 477 E CB -0.349 29.462 29.700 0.185 0.000 0.756 477 E HN 0.587 nan 8.360 nan 0.000 0.449 478 R N 0.641 121.197 120.500 0.095 0.000 2.139 478 R HA -0.116 4.222 4.340 -0.004 0.000 0.243 478 R C 2.544 178.853 176.300 0.015 0.000 1.145 478 R CA 0.980 57.106 56.100 0.045 0.000 0.976 478 R CB -0.436 29.874 30.300 0.016 0.000 0.866 478 R HN 0.153 nan 8.270 nan 0.000 0.449 479 L N 0.121 121.342 121.223 -0.004 0.000 2.109 479 L HA -0.114 4.223 4.340 -0.004 0.000 0.207 479 L C 2.289 179.150 176.870 -0.015 0.000 1.086 479 L CA 0.988 55.806 54.840 -0.035 0.000 0.760 479 L CB -0.244 41.762 42.059 -0.089 0.000 0.910 479 L HN 0.161 nan 8.230 nan 0.000 0.437 480 I N -1.658 118.920 120.570 0.015 0.000 2.133 480 I HA -0.198 3.970 4.170 -0.004 0.000 0.238 480 I C 0.746 176.957 176.117 0.157 0.000 1.074 480 I CA 1.107 62.444 61.300 0.061 0.000 1.342 480 I CB -0.005 38.032 38.000 0.062 0.000 1.053 480 I HN 0.286 nan 8.210 nan 0.000 0.404 481 H N -1.077 118.026 119.070 0.055 0.000 3.139 481 H HA 0.408 4.962 4.556 -0.004 0.000 0.325 481 H C -0.240 175.164 175.328 0.126 0.000 1.146 481 H CA -0.034 56.064 56.048 0.083 0.000 1.351 481 H CB 1.210 31.030 29.762 0.097 0.000 2.005 481 H HN 0.275 nan 8.280 nan 0.000 0.517 482 G N 3.792 112.449 108.800 -0.239 0.000 2.452 482 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.275 482 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.275 482 G C 0.793 175.616 174.900 -0.129 0.000 1.131 482 G CA 0.632 45.637 45.100 -0.158 0.000 1.031 482 G HN 0.860 nan 8.290 nan 0.000 0.511 483 E N -0.358 119.772 120.200 -0.117 0.000 2.160 483 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 483 E C 2.088 178.630 176.600 -0.097 0.000 0.991 483 E CA 2.152 58.503 56.400 -0.082 0.000 0.810 483 E CB -0.055 29.602 29.700 -0.072 0.000 0.742 483 E HN 0.791 nan 8.360 nan 0.000 0.466 484 T N -2.268 112.207 114.554 -0.131 0.000 3.084 484 T HA 0.543 4.890 4.350 -0.004 0.000 0.270 484 T C 0.395 174.977 174.700 -0.196 0.000 1.008 484 T CA -0.076 61.944 62.100 -0.133 0.000 0.900 484 T CB 0.661 69.469 68.868 -0.100 0.000 1.084 484 T HN 0.307 nan 8.240 nan 0.000 0.538 485 A N 2.328 124.960 122.820 -0.314 0.000 2.546 485 A HA 0.216 4.533 4.320 -0.004 0.000 0.243 485 A C 1.761 179.055 177.584 -0.483 0.000 1.063 485 A CA -0.271 51.439 52.037 -0.544 0.000 0.757 485 A CB 0.270 18.589 19.000 -1.134 0.000 0.991 485 A HN 0.367 nan 8.150 nan 0.000 0.503 486 Q N 2.381 121.984 119.800 -0.329 0.000 2.181 486 Q HA -0.237 4.101 4.340 -0.004 0.000 0.205 486 Q C 1.396 177.326 176.000 -0.116 0.000 0.980 486 Q CA 2.592 58.294 55.803 -0.168 0.000 0.862 486 Q CB -0.357 28.337 28.738 -0.072 0.000 0.905 486 Q HN 1.050 nan 8.270 nan 0.000 0.429 487 Y N -0.412 119.902 120.300 0.025 0.000 2.483 487 Y HA 0.060 4.608 4.550 -0.004 0.000 0.291 487 Y C 1.206 177.150 175.900 0.074 0.000 1.143 487 Y CA 0.885 59.019 58.100 0.057 0.000 1.289 487 Y CB -0.774 37.741 38.460 0.092 0.000 0.983 487 Y HN 0.069 nan 8.280 nan 0.000 0.556 488 N N -0.234 118.471 118.700 0.008 0.000 2.398 488 N HA 0.063 4.800 4.740 -0.004 0.000 0.188 488 N C -0.284 175.085 175.510 -0.235 0.000 1.122 488 N CA 0.371 53.453 53.050 0.053 0.000 0.866 488 N CB -0.091 38.437 38.487 0.068 0.000 0.970 488 N HN 0.282 nan 8.380 nan 0.000 0.462 489 C N 0.900 120.047 119.300 -0.255 0.000 2.349 489 C HA 0.708 5.166 4.460 -0.004 0.000 0.361 489 C C 0.696 175.466 174.990 -0.367 0.000 1.189 489 C CA -1.081 57.769 59.018 -0.280 0.000 2.155 489 C CB 0.569 28.214 27.740 -0.158 0.000 2.336 489 C HN 0.286 nan 8.230 nan 0.000 0.540 490 I N -0.806 119.582 120.570 -0.304 0.000 2.934 490 I HA 0.554 4.721 4.170 -0.004 0.000 0.306 490 I C -0.690 175.341 176.117 -0.143 0.000 1.110 490 I CA -0.691 60.444 61.300 -0.275 0.000 1.019 490 I CB 1.280 39.056 38.000 -0.373 0.000 1.227 490 I HN 0.452 nan 8.210 nan 0.000 0.434 491 Q N 3.452 123.209 119.800 -0.072 0.000 2.263 491 Q HA 0.141 4.479 4.340 -0.004 0.000 0.289 491 Q C -0.901 175.093 176.000 -0.011 0.000 1.061 491 Q CA 0.635 56.465 55.803 0.044 0.000 0.927 491 Q CB 0.213 29.091 28.738 0.233 0.000 1.154 491 Q HN 0.613 nan 8.270 nan 0.000 0.378 492 N N 4.256 122.986 118.700 0.051 0.000 2.470 492 N HA 0.134 4.872 4.740 -0.004 0.000 0.268 492 N C -1.129 174.508 175.510 0.213 0.000 1.136 492 N CA 0.061 53.142 53.050 0.051 0.000 0.961 492 N CB 0.277 38.786 38.487 0.038 0.000 1.067 492 N HN 0.462 nan 8.380 nan 0.000 0.468 493 W N 0.409 121.581 121.300 -0.213 0.000 2.639 493 W HA 0.344 5.002 4.660 -0.004 0.000 0.347 493 W C 0.261 176.535 176.519 -0.408 0.000 1.067 493 W CA -0.673 56.489 57.345 -0.306 0.000 1.218 493 W CB 0.616 29.856 29.460 -0.367 0.000 1.393 493 W HN 0.208 nan 8.180 nan 0.000 0.557 494 Q N 2.624 122.382 119.800 -0.071 0.000 2.553 494 Q HA 0.048 4.386 4.340 -0.004 0.000 0.221 494 Q C 0.750 176.709 176.000 -0.069 0.000 1.219 494 Q CA 0.041 55.797 55.803 -0.079 0.000 0.955 494 Q CB -0.103 28.600 28.738 -0.058 0.000 1.399 494 Q HN 0.649 nan 8.270 nan 0.000 0.551 495 H N 0.684 119.826 119.070 0.120 0.000 2.426 495 H HA -0.148 4.405 4.556 -0.004 0.000 0.298 495 H C 1.490 176.843 175.328 0.041 0.000 1.107 495 H CA 1.290 57.403 56.048 0.108 0.000 1.298 495 H CB 0.250 30.084 29.762 0.120 0.000 1.377 495 H HN 0.369 nan 8.280 nan 0.000 0.519 496 L N 0.303 121.603 121.223 0.129 0.000 2.478 496 L HA -0.046 4.291 4.340 -0.004 0.000 0.223 496 L C 1.557 178.436 176.870 0.016 0.000 1.140 496 L CA 0.496 55.385 54.840 0.081 0.000 0.842 496 L CB 0.042 42.150 42.059 0.082 0.000 0.953 496 L HN 0.255 nan 8.230 nan 0.000 0.452 497 E N 0.167 120.344 120.200 -0.039 0.000 2.474 497 E HA 0.049 4.396 4.350 -0.004 0.000 0.194 497 E C 2.223 178.676 176.600 -0.245 0.000 1.041 497 E CA 0.256 56.584 56.400 -0.121 0.000 0.874 497 E CB 0.268 29.895 29.700 -0.122 0.000 0.914 497 E HN 0.493 nan 8.360 nan 0.000 0.498 498 L N 0.159 121.243 121.223 -0.231 0.000 2.017 498 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 498 L C 2.408 178.987 176.870 -0.486 0.000 1.073 498 L CA 1.132 55.734 54.840 -0.398 0.000 0.745 498 L CB -0.493 41.473 42.059 -0.155 0.000 0.894 498 L HN 0.137 nan 8.230 nan 0.000 0.432 499 L N -0.367 120.652 121.223 -0.341 0.000 2.017 499 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 499 L C -0.151 176.413 176.870 -0.510 0.000 1.073 499 L CA 1.319 55.916 54.840 -0.405 0.000 0.745 499 L CB -1.864 39.865 42.059 -0.550 0.000 0.894 499 L HN 0.244 nan 8.230 nan 0.000 0.432 500 P HA -0.112 nan 4.420 nan 0.000 0.217 500 P C 1.495 178.662 177.300 -0.222 0.000 1.151 500 P CA 1.421 64.304 63.100 -0.362 0.000 0.828 500 P CB -0.195 31.392 31.700 -0.188 0.000 0.788 501 T N -0.316 114.062 114.554 -0.294 0.000 2.778 501 T HA -0.131 4.217 4.350 -0.004 0.000 0.269 501 T C 0.902 175.514 174.700 -0.147 0.000 1.050 501 T CA 1.243 63.167 62.100 -0.294 0.000 1.137 501 T CB -0.658 67.929 68.868 -0.468 0.000 0.860 501 T HN 0.018 nan 8.240 nan 0.000 0.468 502 F N 0.478 120.362 119.950 -0.109 0.000 2.641 502 F HA 0.469 4.994 4.527 -0.004 0.000 0.302 502 F C 1.752 177.505 175.800 -0.078 0.000 1.098 502 F CA -1.011 56.942 58.000 -0.079 0.000 1.318 502 F CB -0.473 38.487 39.000 -0.067 0.000 1.035 502 F HN 0.262 nan 8.300 nan 0.000 0.551 503 G N 0.290 109.128 108.800 0.064 0.000 2.131 503 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.223 503 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.223 503 G C 0.382 175.283 174.900 0.001 0.000 0.990 503 G CA -0.150 44.965 45.100 0.024 0.000 0.671 503 G HN 0.633 nan 8.290 nan 0.000 0.521 504 A N -0.543 122.240 122.820 -0.061 0.000 2.440 504 A HA 0.710 5.028 4.320 -0.004 0.000 0.251 504 A C 1.115 178.757 177.584 0.097 0.000 1.089 504 A CA 1.220 53.232 52.037 -0.041 0.000 0.779 504 A CB 0.442 19.303 19.000 -0.231 0.000 1.022 504 A HN 0.444 nan 8.150 nan 0.000 0.492 505 K N 0.494 120.990 120.400 0.160 0.000 2.306 505 K HA 0.072 4.389 4.320 -0.004 0.000 0.200 505 K C -0.226 176.497 176.600 0.205 0.000 1.083 505 K CA 0.367 56.767 56.287 0.188 0.000 0.959 505 K CB 0.400 32.949 32.500 0.082 0.000 0.994 505 K HN 0.693 nan 8.250 nan 0.000 0.492 506 D N 0.785 121.279 120.400 0.157 0.000 2.443 506 D HA 0.148 4.786 4.640 -0.004 0.000 0.221 506 D C -1.343 175.039 176.300 0.138 0.000 1.097 506 D CA -0.320 53.723 54.000 0.072 0.000 0.865 506 D CB 0.172 40.987 40.800 0.026 0.000 1.034 506 D HN 0.097 nan 8.370 nan 0.000 0.511 507 Y N -0.353 119.917 120.300 -0.050 0.000 2.662 507 Y HA 0.534 5.081 4.550 -0.004 0.000 0.334 507 Y C -1.546 174.318 175.900 -0.060 0.000 1.185 507 Y CA -1.132 56.929 58.100 -0.065 0.000 1.074 507 Y CB 0.787 39.216 38.460 -0.050 0.000 1.330 507 Y HN 0.049 nan 8.280 nan 0.000 0.458 508 E N 1.288 121.496 120.200 0.015 0.000 2.266 508 E HA 0.831 5.179 4.350 -0.004 0.000 0.268 508 E C -1.503 175.185 176.600 0.146 0.000 0.879 508 E CA -1.390 54.978 56.400 -0.053 0.000 0.762 508 E CB 2.342 32.017 29.700 -0.042 0.000 1.199 508 E HN 0.879 nan 8.360 nan 0.000 0.422 509 A N 2.028 124.933 122.820 0.142 0.000 2.375 509 A HA 0.654 4.972 4.320 -0.004 0.000 0.295 509 A C -1.116 176.506 177.584 0.064 0.000 1.066 509 A CA -0.671 51.450 52.037 0.139 0.000 0.722 509 A CB 1.104 20.233 19.000 0.215 0.000 1.206 509 A HN 0.415 nan 8.150 nan 0.000 0.435 510 V N 0.864 120.793 119.914 0.025 0.000 2.971 510 V HA 0.866 4.983 4.120 -0.004 0.000 0.309 510 V C -0.641 175.452 176.094 -0.002 0.000 1.130 510 V CA -0.908 61.391 62.300 -0.003 0.000 0.964 510 V CB 1.784 33.580 31.823 -0.044 0.000 1.029 510 V HN 1.162 nan 8.190 nan 0.000 0.427 511 R N 3.188 123.693 120.500 0.008 0.000 2.604 511 R HA 0.898 5.236 4.340 -0.004 0.000 0.287 511 R C -1.248 175.062 176.300 0.016 0.000 0.970 511 R CA -0.248 55.870 56.100 0.030 0.000 0.946 511 R CB 2.111 32.439 30.300 0.046 0.000 1.127 511 R HN 1.548 nan 8.270 nan 0.000 0.473 512 V N 0.804 120.748 119.914 0.050 0.000 2.686 512 V HA 0.493 4.611 4.120 -0.004 0.000 0.306 512 V C -0.516 175.629 176.094 0.086 0.000 1.065 512 V CA -0.508 61.829 62.300 0.060 0.000 0.894 512 V CB 2.090 33.964 31.823 0.085 0.000 1.004 512 V HN 0.873 nan 8.190 nan 0.000 0.424 513 S N 2.037 117.762 115.700 0.042 0.000 2.604 513 S HA 0.282 4.750 4.470 -0.004 0.000 0.235 513 S C 0.744 175.321 174.600 -0.038 0.000 1.043 513 S CA 0.463 58.671 58.200 0.014 0.000 0.997 513 S CB 0.536 63.738 63.200 0.002 0.000 0.956 513 S HN 1.244 nan 8.310 nan 0.000 0.535 514 T N -0.626 113.896 114.554 -0.053 0.000 2.865 514 T HA 0.421 4.768 4.350 -0.004 0.000 0.294 514 T C 1.266 175.842 174.700 -0.206 0.000 1.119 514 T CA 0.078 62.089 62.100 -0.149 0.000 1.007 514 T CB 1.208 70.005 68.868 -0.118 0.000 1.225 514 T HN 0.010 nan 8.240 nan 0.000 0.515 515 T N -1.349 112.952 114.554 -0.423 0.000 2.746 515 T HA 0.045 4.392 4.350 -0.004 0.000 0.267 515 T C 2.312 176.948 174.700 -0.106 0.000 1.039 515 T CA 1.580 63.326 62.100 -0.590 0.000 1.142 515 T CB -1.401 66.950 68.868 -0.862 0.000 0.866 515 T HN 0.945 nan 8.240 nan 0.000 0.444 516 G N 1.448 110.199 108.800 -0.082 0.000 2.476 516 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.218 516 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.218 516 G C 1.533 176.447 174.900 0.023 0.000 1.164 516 G CA 0.974 46.072 45.100 -0.004 0.000 0.768 516 G HN 0.632 nan 8.290 nan 0.000 0.560 517 E N -0.864 119.341 120.200 0.009 0.000 2.107 517 E HA -0.083 4.265 4.350 -0.004 0.000 0.191 517 E C 2.002 178.613 176.600 0.018 0.000 0.982 517 E CA 0.429 56.829 56.400 -0.001 0.000 0.809 517 E CB -0.238 29.458 29.700 -0.007 0.000 0.756 517 E HN 0.588 nan 8.360 nan 0.000 0.459 518 W N 2.280 123.545 121.300 -0.059 0.000 2.317 518 W HA -0.237 4.420 4.660 -0.004 0.000 0.318 518 W C 1.392 177.919 176.519 0.013 0.000 1.227 518 W CA 1.576 58.928 57.345 0.012 0.000 1.269 518 W CB -0.338 29.206 29.460 0.140 0.000 1.155 518 W HN 0.090 nan 8.180 nan 0.000 0.484 519 N N 0.579 119.437 118.700 0.264 0.000 2.300 519 N HA -0.142 4.595 4.740 -0.004 0.000 0.179 519 N C 1.743 177.256 175.510 0.005 0.000 1.016 519 N CA 1.359 54.528 53.050 0.198 0.000 0.876 519 N CB -0.679 37.973 38.487 0.276 0.000 0.979 519 N HN 0.275 nan 8.380 nan 0.000 0.432 520 K N 0.652 121.036 120.400 -0.027 0.000 2.063 520 K HA -0.121 4.196 4.320 -0.004 0.000 0.208 520 K C 1.929 178.429 176.600 -0.167 0.000 1.048 520 K CA 0.865 57.111 56.287 -0.069 0.000 0.928 520 K CB -0.084 32.382 32.500 -0.056 0.000 0.713 520 K HN -0.027 nan 8.250 nan 0.000 0.442 521 L N 0.690 121.717 121.223 -0.326 0.000 1.973 521 L HA -0.149 4.188 4.340 -0.004 0.000 0.208 521 L C 2.376 178.797 176.870 -0.748 0.000 1.073 521 L CA 2.395 56.851 54.840 -0.641 0.000 0.746 521 L CB -0.896 40.629 42.059 -0.889 0.000 0.891 521 L HN 0.390 nan 8.230 nan 0.000 0.433 522 T N -4.860 109.283 114.554 -0.685 0.000 3.072 522 T HA -0.083 4.264 4.350 -0.004 0.000 0.266 522 T C 1.355 176.076 174.700 0.035 0.000 1.127 522 T CA 1.087 62.923 62.100 -0.439 0.000 1.107 522 T CB -0.904 67.613 68.868 -0.584 0.000 0.910 522 T HN 0.512 nan 8.240 nan 0.000 0.513 523 T N -1.354 113.208 114.554 0.013 0.000 3.069 523 T HA 0.149 4.497 4.350 -0.004 0.000 0.252 523 T C 0.345 175.108 174.700 0.105 0.000 1.053 523 T CA -0.506 61.658 62.100 0.106 0.000 0.964 523 T CB -0.084 68.840 68.868 0.094 0.000 1.005 523 T HN 0.332 nan 8.240 nan 0.000 0.532 524 D N 2.224 122.677 120.400 0.088 0.000 2.348 524 D HA -0.001 4.637 4.640 -0.004 0.000 0.253 524 D C 1.065 177.478 176.300 0.189 0.000 1.161 524 D CA -0.037 54.029 54.000 0.110 0.000 0.876 524 D CB 1.198 42.040 40.800 0.071 0.000 1.160 524 D HN 0.274 nan 8.370 nan 0.000 0.459 525 E N 4.324 124.606 120.200 0.138 0.000 2.106 525 E HA -0.197 4.150 4.350 -0.004 0.000 0.192 525 E C 0.964 177.651 176.600 0.146 0.000 0.984 525 E CA 1.086 57.565 56.400 0.133 0.000 0.806 525 E CB 0.207 29.959 29.700 0.087 0.000 0.750 525 E HN 0.471 nan 8.360 nan 0.000 0.458 526 K N -0.212 120.270 120.400 0.136 0.000 2.057 526 K HA -0.104 4.213 4.320 -0.004 0.000 0.206 526 K C 2.094 178.797 176.600 0.171 0.000 1.050 526 K CA 1.412 57.771 56.287 0.119 0.000 0.935 526 K CB -0.420 32.132 32.500 0.086 0.000 0.715 526 K HN 0.084 nan 8.250 nan 0.000 0.439 527 F N 2.461 122.462 119.950 0.085 0.000 2.161 527 F HA -0.218 4.306 4.527 -0.004 0.000 0.300 527 F C 1.816 177.813 175.800 0.328 0.000 1.089 527 F CA 1.541 59.624 58.000 0.138 0.000 1.282 527 F CB 0.026 39.069 39.000 0.072 0.000 1.010 527 F HN 0.031 nan 8.300 nan 0.000 0.485 528 Q N -0.467 119.569 119.800 0.393 0.000 2.472 528 Q HA -0.084 4.254 4.340 -0.004 0.000 0.208 528 Q C -0.075 176.041 176.000 0.192 0.000 0.958 528 Q CA 0.313 56.335 55.803 0.366 0.000 0.932 528 Q CB -0.181 28.746 28.738 0.316 0.000 1.007 528 Q HN 0.253 nan 8.270 nan 0.000 0.508 529 D N 1.552 122.042 120.400 0.149 0.000 2.210 529 D HA 0.010 4.647 4.640 -0.004 0.000 0.249 529 D C -0.470 175.874 176.300 0.073 0.000 1.078 529 D CA -0.519 53.535 54.000 0.090 0.000 0.875 529 D CB 0.712 41.542 40.800 0.050 0.000 1.175 529 D HN 0.105 nan 8.370 nan 0.000 0.440 530 N N 2.091 120.834 118.700 0.071 0.000 3.124 530 N HA -0.018 4.720 4.740 -0.004 0.000 0.284 530 N C 0.500 175.974 175.510 -0.061 0.000 1.209 530 N CA -0.237 52.811 53.050 -0.004 0.000 1.149 530 N CB 0.157 38.691 38.487 0.078 0.000 1.434 530 N HN 0.303 nan 8.380 nan 0.000 0.529 531 T N -1.900 112.596 114.554 -0.097 0.000 3.023 531 T HA 0.099 4.447 4.350 -0.004 0.000 0.249 531 T C 0.839 175.486 174.700 -0.088 0.000 1.050 531 T CA -0.101 61.957 62.100 -0.070 0.000 1.088 531 T CB 0.410 69.249 68.868 -0.049 0.000 0.946 531 T HN 0.556 nan 8.240 nan 0.000 0.480 532 R N -0.004 120.409 120.500 -0.143 0.000 2.799 532 R HA 0.677 5.015 4.340 -0.004 0.000 0.270 532 R C -1.081 175.098 176.300 -0.202 0.000 1.010 532 R CA -1.138 54.886 56.100 -0.125 0.000 0.916 532 R CB 1.152 31.401 30.300 -0.085 0.000 1.228 532 R HN 0.179 nan 8.270 nan 0.000 0.469 533 I N 1.238 121.732 120.570 -0.127 0.000 2.752 533 I HA 0.075 4.243 4.170 -0.004 0.000 0.287 533 I C -0.394 175.631 176.117 -0.153 0.000 1.188 533 I CA 0.283 61.494 61.300 -0.149 0.000 1.427 533 I CB 0.346 38.311 38.000 -0.057 0.000 1.365 533 I HN 0.565 nan 8.210 nan 0.000 0.585 534 R N 6.722 127.073 120.500 -0.248 0.000 2.725 534 R HA 0.637 4.974 4.340 -0.004 0.000 0.277 534 R C -1.623 174.580 176.300 -0.162 0.000 0.987 534 R CA -0.927 55.051 56.100 -0.203 0.000 0.901 534 R CB 2.127 32.208 30.300 -0.365 0.000 1.207 534 R HN 0.558 nan 8.270 nan 0.000 0.463 535 L N 3.008 124.181 121.223 -0.083 0.000 2.381 535 L HA 0.583 4.920 4.340 -0.004 0.000 0.274 535 L C -1.549 175.255 176.870 -0.110 0.000 0.988 535 L CA -0.791 53.994 54.840 -0.093 0.000 0.824 535 L CB 1.499 43.554 42.059 -0.008 0.000 1.263 535 L HN 0.549 nan 8.230 nan 0.000 0.410 536 I N 4.249 124.684 120.570 -0.224 0.000 2.390 536 I HA 0.323 4.490 4.170 -0.004 0.000 0.283 536 I C -0.082 176.017 176.117 -0.029 0.000 1.016 536 I CA -0.167 61.019 61.300 -0.191 0.000 1.151 536 I CB 1.596 39.308 38.000 -0.480 0.000 1.293 536 I HN 0.542 nan 8.210 nan 0.000 0.458 537 E N 5.812 126.028 120.200 0.027 0.000 2.180 537 E HA 0.364 4.712 4.350 -0.004 0.000 0.283 537 E C -1.146 175.527 176.600 0.121 0.000 1.061 537 E CA -0.380 56.059 56.400 0.065 0.000 0.861 537 E CB 0.898 30.650 29.700 0.087 0.000 1.056 537 E HN 0.410 nan 8.360 nan 0.000 0.407 538 V N 6.567 126.585 119.914 0.172 0.000 2.328 538 V HA 0.220 4.338 4.120 -0.004 0.000 0.278 538 V C 0.110 176.286 176.094 0.137 0.000 1.021 538 V CA -0.683 61.751 62.300 0.224 0.000 0.838 538 V CB 1.101 33.140 31.823 0.360 0.000 0.999 538 V HN 0.746 nan 8.190 nan 0.000 0.447 539 M N 6.698 126.361 119.600 0.105 0.000 2.144 539 M HA 0.582 5.059 4.480 -0.004 0.000 0.356 539 M C -0.705 175.621 176.300 0.043 0.000 1.217 539 M CA 0.048 55.390 55.300 0.070 0.000 1.087 539 M CB 0.812 33.445 32.600 0.056 0.000 1.609 539 M HN 0.436 nan 8.290 nan 0.000 0.467 540 L N 4.270 125.517 121.223 0.039 0.000 2.424 540 L HA 0.592 4.929 4.340 -0.004 0.000 0.258 540 L C -2.291 174.590 176.870 0.017 0.000 0.995 540 L CA -1.910 52.941 54.840 0.019 0.000 0.821 540 L CB 2.814 44.891 42.059 0.031 0.000 1.383 540 L HN 0.424 nan 8.230 nan 0.000 0.410 541 P HA 0.143 nan 4.420 nan 0.000 0.272 541 P C 0.275 177.582 177.300 0.012 0.000 1.223 541 P CA -0.249 62.852 63.100 0.003 0.000 0.784 541 P CB 0.679 32.374 31.700 -0.008 0.000 0.923 542 T N 0.667 115.224 114.554 0.006 0.000 2.788 542 T HA -0.072 4.275 4.350 -0.004 0.000 0.268 542 T C 1.386 176.090 174.700 0.007 0.000 1.044 542 T CA 1.446 63.550 62.100 0.007 0.000 1.139 542 T CB -0.279 68.586 68.868 -0.005 0.000 0.867 542 T HN 0.342 nan 8.240 nan 0.000 0.454 543 M N 0.886 120.485 119.600 -0.002 0.000 2.371 543 M HA 0.278 4.755 4.480 -0.004 0.000 0.246 543 M C 0.113 176.410 176.300 -0.005 0.000 1.103 543 M CA -0.258 55.037 55.300 -0.008 0.000 1.010 543 M CB -0.491 32.099 32.600 -0.017 0.000 1.457 543 M HN 0.068 nan 8.290 nan 0.000 0.486 544 D N 1.969 122.372 120.400 0.005 0.000 2.414 544 D HA 0.488 5.126 4.640 -0.004 0.000 0.242 544 D C -0.719 175.598 176.300 0.028 0.000 1.129 544 D CA 0.373 54.381 54.000 0.013 0.000 0.885 544 D CB 0.970 41.780 40.800 0.015 0.000 1.198 544 D HN 0.307 nan 8.370 nan 0.000 0.437 545 A N 3.364 126.201 122.820 0.028 0.000 2.610 545 A HA 0.622 4.940 4.320 -0.004 0.000 0.291 545 A C -2.793 174.821 177.584 0.051 0.000 1.086 545 A CA -1.190 50.866 52.037 0.032 0.000 0.677 545 A CB 1.359 20.327 19.000 -0.053 0.000 1.278 545 A HN 0.478 nan 8.150 nan 0.000 0.414 546 P HA 0.161 nan 4.420 nan 0.000 0.272 546 P C 1.092 178.390 177.300 -0.002 0.000 1.230 546 P CA 0.505 63.650 63.100 0.074 0.000 0.788 546 P CB 0.775 32.501 31.700 0.042 0.000 0.949 547 S N 2.169 117.876 115.700 0.011 0.000 2.372 547 S HA -0.292 4.176 4.470 -0.004 0.000 0.227 547 S C 1.540 176.121 174.600 -0.032 0.000 1.044 547 S CA 1.860 60.053 58.200 -0.011 0.000 1.050 547 S CB -1.639 61.562 63.200 0.002 0.000 0.901 547 S HN 0.611 nan 8.310 nan 0.000 0.447 548 N N 2.537 121.228 118.700 -0.015 0.000 2.149 548 N HA -0.090 4.647 4.740 -0.004 0.000 0.188 548 N C 1.741 177.218 175.510 -0.055 0.000 1.019 548 N CA 1.486 54.539 53.050 0.005 0.000 0.857 548 N CB -0.966 37.565 38.487 0.072 0.000 0.997 548 N HN 0.551 nan 8.380 nan 0.000 0.426 549 L N 0.488 121.593 121.223 -0.196 0.000 2.240 549 L HA 0.008 4.345 4.340 -0.004 0.000 0.211 549 L C 1.665 178.270 176.870 -0.442 0.000 1.106 549 L CA 0.459 54.911 54.840 -0.647 0.000 0.793 549 L CB -0.017 41.528 42.059 -0.856 0.000 0.927 549 L HN -0.039 nan 8.230 nan 0.000 0.446 550 V N 0.317 120.091 119.914 -0.234 0.000 2.282 550 V HA -0.344 3.774 4.120 -0.004 0.000 0.249 550 V C 2.453 178.463 176.094 -0.139 0.000 1.057 550 V CA 2.106 64.310 62.300 -0.160 0.000 1.032 550 V CB -0.696 31.072 31.823 -0.091 0.000 0.645 550 V HN 0.407 nan 8.190 nan 0.000 0.447 551 K N -0.019 120.312 120.400 -0.115 0.000 2.021 551 K HA -0.128 4.190 4.320 -0.004 0.000 0.205 551 K C 2.295 178.854 176.600 -0.068 0.000 1.047 551 K CA 1.232 57.478 56.287 -0.068 0.000 0.943 551 K CB -0.437 32.039 32.500 -0.040 0.000 0.725 551 K HN 0.393 nan 8.250 nan 0.000 0.439 552 Q N 0.763 120.511 119.800 -0.086 0.000 2.181 552 Q HA -0.111 4.226 4.340 -0.004 0.000 0.205 552 Q C 1.759 177.704 176.000 -0.092 0.000 0.980 552 Q CA 1.805 57.578 55.803 -0.050 0.000 0.862 552 Q CB -0.312 28.449 28.738 0.038 0.000 0.905 552 Q HN 0.323 nan 8.270 nan 0.000 0.429 553 A N 0.117 122.820 122.820 -0.195 0.000 1.940 553 A HA -0.276 4.042 4.320 -0.004 0.000 0.219 553 A C 1.943 179.503 177.584 -0.039 0.000 1.176 553 A CA 1.798 53.755 52.037 -0.134 0.000 0.631 553 A CB -0.546 18.353 19.000 -0.169 0.000 0.814 553 A HN 0.629 nan 8.150 nan 0.000 0.446 554 Q N -1.173 118.607 119.800 -0.034 0.000 2.187 554 Q HA -0.007 4.331 4.340 -0.004 0.000 0.199 554 Q C 1.702 177.712 176.000 0.017 0.000 0.957 554 Q CA 0.854 56.656 55.803 -0.003 0.000 0.857 554 Q CB -0.179 28.553 28.738 -0.010 0.000 0.929 554 Q HN 0.486 nan 8.270 nan 0.000 0.453 555 L N -0.126 121.110 121.223 0.021 0.000 2.127 555 L HA -0.047 4.290 4.340 -0.004 0.000 0.203 555 L C 2.238 179.146 176.870 0.063 0.000 1.080 555 L CA 1.680 56.544 54.840 0.041 0.000 0.768 555 L CB -0.890 41.194 42.059 0.042 0.000 0.924 555 L HN 0.114 nan 8.230 nan 0.000 0.444 556 T N -0.261 114.345 114.554 0.086 0.000 2.737 556 T HA -0.138 4.210 4.350 -0.004 0.000 0.265 556 T C 1.864 176.607 174.700 0.072 0.000 1.038 556 T CA 1.323 63.493 62.100 0.116 0.000 1.144 556 T CB -0.266 68.740 68.868 0.230 0.000 0.866 556 T HN 0.365 nan 8.240 nan 0.000 0.434 557 A N 0.836 123.689 122.820 0.056 0.000 2.125 557 A HA 0.250 4.568 4.320 -0.004 0.000 0.219 557 A C 2.398 180.005 177.584 0.037 0.000 1.156 557 A CA 1.594 53.657 52.037 0.043 0.000 0.671 557 A CB -0.650 18.388 19.000 0.063 0.000 0.794 557 A HN 0.506 nan 8.150 nan 0.000 0.459 558 A N -1.214 121.629 122.820 0.039 0.000 1.887 558 A HA 0.066 4.384 4.320 -0.004 0.000 0.212 558 A C 2.234 179.838 177.584 0.032 0.000 1.198 558 A CA 1.791 53.849 52.037 0.034 0.000 0.628 558 A CB -1.073 17.948 19.000 0.034 0.000 0.847 558 A HN 0.364 nan 8.150 nan 0.000 0.449 559 T N 1.784 116.364 114.554 0.044 0.000 2.624 559 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 559 T C 1.624 176.339 174.700 0.026 0.000 1.041 559 T CA 1.826 63.954 62.100 0.046 0.000 1.159 559 T CB -0.483 68.429 68.868 0.074 0.000 0.863 559 T HN 0.558 nan 8.240 nan 0.000 0.434 560 N N 1.400 120.111 118.700 0.018 0.000 2.409 560 N HA 0.133 4.871 4.740 -0.004 0.000 0.179 560 N C 2.010 177.514 175.510 -0.011 0.000 1.032 560 N CA 0.828 53.876 53.050 -0.003 0.000 0.898 560 N CB -0.570 37.908 38.487 -0.016 0.000 0.971 560 N HN 0.430 nan 8.380 nan 0.000 0.441 561 A N 1.598 124.419 122.820 0.002 0.000 1.848 561 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 561 A C 2.118 179.701 177.584 -0.002 0.000 1.220 561 A CA 2.659 54.697 52.037 0.003 0.000 0.645 561 A CB -0.328 18.683 19.000 0.018 0.000 0.842 561 A HN 0.411 nan 8.150 nan 0.000 0.451 562 K N -2.349 118.053 120.400 0.003 0.000 2.658 562 K HA 0.040 4.358 4.320 -0.004 0.000 0.202 562 K C 0.532 177.133 176.600 0.001 0.000 1.563 562 K CA 0.334 56.620 56.287 -0.001 0.000 1.129 562 K CB 0.054 32.553 32.500 -0.002 0.000 1.507 562 K HN 0.654 nan 8.250 nan 0.000 0.581 563 N N 0.000 118.703 118.700 0.005 0.000 1.763 563 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 563 N CA 0.000 53.054 53.050 0.007 0.000 0.885 563 N CB 0.000 38.490 38.487 0.006 0.000 1.341 563 N HN 0.000 nan 8.380 nan 0.000 0.667