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 2zx6_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.183 176.300 -0.195 0.000 0.893 7 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 7 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 8 Y N 1.574 121.870 120.300 -0.008 0.000 2.309 8 Y HA 0.363 4.915 4.550 0.003 0.000 0.327 8 Y C 1.067 176.945 175.900 -0.038 0.000 1.172 8 Y CA 0.245 58.334 58.100 -0.018 0.000 1.280 8 Y CB 1.027 39.501 38.460 0.024 0.000 1.234 8 Y HN 0.093 nan 8.280 nan 0.000 0.512 9 K N 4.087 124.533 120.400 0.076 0.000 2.123 9 K HA 0.315 4.637 4.320 0.003 0.000 0.248 9 K C -2.472 174.056 176.600 -0.120 0.000 0.969 9 K CA -2.020 54.254 56.287 -0.022 0.000 0.882 9 K CB 1.066 33.535 32.500 -0.052 0.000 1.080 9 K HN 0.316 nan 8.250 nan 0.000 0.441 10 P HA -0.016 nan 4.420 nan 0.000 0.231 10 P C -1.516 175.405 177.300 -0.632 0.000 1.756 10 P CA 0.241 63.026 63.100 -0.526 0.000 0.990 10 P CB -0.789 30.466 31.700 -0.742 0.000 1.973 11 D N -2.247 117.853 120.400 -0.500 0.000 2.717 11 D HA 0.159 4.801 4.640 0.003 0.000 0.223 11 D C 0.398 176.479 176.300 -0.366 0.000 1.240 11 D CA -0.907 52.758 54.000 -0.559 0.000 0.801 11 D CB 0.105 40.716 40.800 -0.315 0.000 1.556 11 D HN -0.096 nan 8.370 nan 0.000 0.462 12 W N 0.614 121.862 121.300 -0.087 0.000 2.325 12 W HA -0.087 4.575 4.660 0.003 0.000 0.299 12 W C 2.123 178.617 176.519 -0.042 0.000 1.215 12 W CA 0.974 58.286 57.345 -0.055 0.000 1.244 12 W CB -0.148 29.297 29.460 -0.024 0.000 1.140 12 W HN 0.666 nan 8.180 nan 0.000 0.523 13 E N 0.485 120.781 120.200 0.160 0.000 2.077 13 E HA -0.239 4.113 4.350 0.003 0.000 0.193 13 E C 2.347 178.979 176.600 0.053 0.000 0.989 13 E CA 1.801 58.255 56.400 0.090 0.000 0.800 13 E CB -0.340 29.392 29.700 0.053 0.000 0.746 13 E HN 0.092 nan 8.360 nan 0.000 0.452 14 S N -0.287 115.426 115.700 0.021 0.000 2.371 14 S HA -0.062 4.410 4.470 0.003 0.000 0.224 14 S C 1.957 176.605 174.600 0.080 0.000 1.029 14 S CA 0.830 59.047 58.200 0.028 0.000 0.978 14 S CB -0.266 62.933 63.200 -0.002 0.000 0.833 14 S HN 0.354 nan 8.310 nan 0.000 0.466 15 L N 1.258 122.488 121.223 0.012 0.000 2.191 15 L HA -0.017 4.325 4.340 0.003 0.000 0.212 15 L C 2.686 179.460 176.870 -0.160 0.000 1.103 15 L CA 1.223 55.977 54.840 -0.144 0.000 0.769 15 L CB -0.477 41.407 42.059 -0.291 0.000 0.908 15 L HN 0.299 nan 8.230 nan 0.000 0.438 16 R N 1.056 121.577 120.500 0.035 0.000 2.159 16 R HA -0.202 4.140 4.340 0.003 0.000 0.237 16 R C 1.871 178.208 176.300 0.062 0.000 1.131 16 R CA 1.434 57.591 56.100 0.095 0.000 0.982 16 R CB -0.323 30.016 30.300 0.065 0.000 0.868 16 R HN 0.419 nan 8.270 nan 0.000 0.453 17 E N -0.525 119.721 120.200 0.077 0.000 2.204 17 E HA -0.183 4.169 4.350 0.003 0.000 0.195 17 E C 0.101 176.761 176.600 0.101 0.000 0.990 17 E CA 0.633 57.085 56.400 0.087 0.000 0.821 17 E CB -0.271 29.491 29.700 0.105 0.000 0.750 17 E HN 0.441 nan 8.360 nan 0.000 0.477 18 H N 1.466 120.518 119.070 -0.029 0.000 2.819 18 H HA 0.070 4.628 4.556 0.004 0.000 0.303 18 H C -0.382 174.831 175.328 -0.192 0.000 1.058 18 H CA 0.456 56.343 56.048 -0.267 0.000 1.471 18 H CB 0.448 29.575 29.762 -1.058 0.000 1.480 18 H HN -0.002 nan 8.280 nan 0.000 0.517 19 T N 1.038 115.276 114.554 -0.526 0.000 2.942 19 T HA 0.202 4.554 4.350 0.003 0.000 0.289 19 T C 0.174 174.619 174.700 -0.426 0.000 1.044 19 T CA -0.964 60.944 62.100 -0.320 0.000 1.023 19 T CB 1.610 70.370 68.868 -0.179 0.000 1.123 19 T HN 0.380 nan 8.240 nan 0.000 0.512 20 V N 4.018 123.824 119.914 -0.180 0.000 2.678 20 V HA 0.171 4.293 4.120 0.003 0.000 0.304 20 V C -1.821 174.139 176.094 -0.224 0.000 1.086 20 V CA -0.986 61.226 62.300 -0.146 0.000 1.246 20 V CB -0.248 31.571 31.823 -0.007 0.000 0.861 20 V HN 0.859 nan 8.190 nan 0.000 0.491 21 P HA 0.091 nan 4.420 nan 0.000 0.269 21 P C 0.395 177.545 177.300 -0.250 0.000 1.215 21 P CA -0.241 62.708 63.100 -0.252 0.000 0.780 21 P CB 0.727 32.320 31.700 -0.178 0.000 0.898 22 K N 2.337 122.689 120.400 -0.080 0.000 2.074 22 K HA -0.152 4.170 4.320 0.003 0.000 0.209 22 K C 1.972 178.588 176.600 0.027 0.000 1.048 22 K CA 2.037 58.323 56.287 -0.002 0.000 0.926 22 K CB -0.442 32.101 32.500 0.072 0.000 0.713 22 K HN 0.656 nan 8.250 nan 0.000 0.444 23 W N -0.001 121.353 121.300 0.090 0.000 2.363 23 W HA -0.231 4.431 4.660 0.003 0.000 0.296 23 W C 1.589 178.166 176.519 0.097 0.000 1.212 23 W CA 0.443 57.842 57.345 0.090 0.000 1.260 23 W CB -1.052 28.465 29.460 0.094 0.000 1.131 23 W HN 0.046 nan 8.180 nan 0.000 0.530 24 F N 2.833 122.041 119.950 -1.237 0.000 2.146 24 F HA -0.185 4.344 4.527 0.003 0.000 0.298 24 F C 2.427 177.929 175.800 -0.496 0.000 1.096 24 F CA 2.484 59.718 58.000 -1.276 0.000 1.275 24 F CB -0.772 37.268 39.000 -1.600 0.000 1.008 24 F HN -0.220 nan 8.300 nan 0.000 0.480 25 D N 0.417 120.728 120.400 -0.149 0.000 2.149 25 D HA -0.193 4.449 4.640 0.003 0.000 0.198 25 D C 1.871 178.126 176.300 -0.076 0.000 0.990 25 D CA 1.420 55.373 54.000 -0.079 0.000 0.839 25 D CB -0.122 40.676 40.800 -0.004 0.000 0.948 25 D HN 0.330 nan 8.370 nan 0.000 0.460 26 K N -0.393 120.002 120.400 -0.007 0.000 2.365 26 K HA 0.176 4.498 4.320 0.003 0.000 0.197 26 K C 1.929 178.610 176.600 0.135 0.000 1.042 26 K CA 0.512 56.845 56.287 0.076 0.000 0.987 26 K CB 0.290 32.864 32.500 0.123 0.000 0.779 26 K HN 0.044 nan 8.250 nan 0.000 0.484 27 A N 1.673 124.557 122.820 0.107 0.000 1.968 27 A HA -0.158 4.164 4.320 0.003 0.000 0.217 27 A C 0.901 178.644 177.584 0.264 0.000 1.169 27 A CA 1.241 53.421 52.037 0.239 0.000 0.638 27 A CB 0.013 19.222 19.000 0.348 0.000 0.812 27 A HN 0.157 nan 8.150 nan 0.000 0.446 28 K N -3.424 117.009 120.400 0.055 0.000 3.599 28 K HA -0.255 4.067 4.320 0.003 0.000 0.317 28 K C 0.102 176.778 176.600 0.127 0.000 0.781 28 K CA 2.179 58.485 56.287 0.032 0.000 1.375 28 K CB -1.889 30.637 32.500 0.044 0.000 1.412 28 K HN 0.717 nan 8.250 nan 0.000 0.455 29 F N -0.211 119.751 119.950 0.021 0.000 2.574 29 F HA 0.547 5.077 4.527 0.004 0.000 0.313 29 F C 0.021 175.642 175.800 -0.297 0.000 1.130 29 F CA -0.194 57.749 58.000 -0.095 0.000 0.936 29 F CB 2.222 41.220 39.000 -0.004 0.000 1.219 29 F HN 0.061 nan 8.300 nan 0.000 0.445 30 G N 5.600 113.879 108.800 -0.868 0.000 2.672 30 G HA2 0.614 4.576 3.960 0.003 0.000 0.292 30 G HA3 0.614 4.576 3.960 0.003 0.000 0.292 30 G C -2.058 172.224 174.900 -1.031 0.000 1.375 30 G CA -0.794 43.400 45.100 -1.511 0.000 0.890 30 G HN 0.448 nan 8.290 nan 0.000 0.476 31 I N 0.968 121.016 120.570 -0.870 0.000 2.354 31 I HA 0.411 4.583 4.170 0.003 0.000 0.292 31 I C -0.899 175.006 176.117 -0.354 0.000 0.989 31 I CA -1.061 59.869 61.300 -0.617 0.000 1.188 31 I CB 1.367 38.795 38.000 -0.953 0.000 1.342 31 I HN 0.206 nan 8.210 nan 0.000 0.457 32 F N 6.870 126.627 119.950 -0.321 0.000 2.399 32 F HA 0.537 5.066 4.527 0.003 0.000 0.334 32 F C 0.150 175.866 175.800 -0.140 0.000 1.097 32 F CA -1.423 56.459 58.000 -0.198 0.000 1.076 32 F CB 1.094 40.041 39.000 -0.089 0.000 1.162 32 F HN 0.190 nan 8.300 nan 0.000 0.495 33 I N 5.299 125.934 120.570 0.109 0.000 2.476 33 I HA 0.137 4.309 4.170 0.003 0.000 0.281 33 I C -1.208 174.889 176.117 -0.033 0.000 1.040 33 I CA -0.629 60.693 61.300 0.038 0.000 1.094 33 I CB 1.269 39.342 38.000 0.121 0.000 1.219 33 I HN 0.400 nan 8.210 nan 0.000 0.450 34 H N 5.115 124.104 119.070 -0.135 0.000 2.690 34 H HA 0.316 4.875 4.556 0.004 0.000 0.289 34 H C -1.338 174.141 175.328 0.252 0.000 1.089 34 H CA -0.131 55.850 56.048 -0.112 0.000 1.299 34 H CB 0.585 30.168 29.762 -0.300 0.000 1.405 34 H HN 0.498 nan 8.280 nan 0.000 0.463 35 W N 3.570 124.914 121.300 0.074 0.000 2.900 35 W HA 0.591 5.255 4.660 0.007 0.000 0.336 35 W C -0.554 175.740 176.519 -0.375 0.000 1.064 35 W CA -0.705 56.617 57.345 -0.038 0.000 1.237 35 W CB 1.545 31.085 29.460 0.132 0.000 1.391 35 W HN 0.691 nan 8.180 nan 0.000 0.468 36 G N 3.671 111.759 108.800 -1.187 0.000 2.490 36 G HA2 0.210 4.172 3.960 0.003 0.000 0.308 36 G HA3 0.210 4.172 3.960 0.003 0.000 0.308 36 G C 0.270 173.879 174.900 -2.151 0.000 1.286 36 G CA -0.186 43.907 45.100 -1.677 0.000 0.825 36 G HN 0.937 nan 8.290 nan 0.000 0.479 37 I N -0.983 118.571 120.570 -1.693 0.000 2.756 37 I HA -0.011 4.161 4.170 0.003 0.000 0.262 37 I C 2.050 177.646 176.117 -0.868 0.000 1.225 37 I CA 1.329 61.853 61.300 -1.293 0.000 1.472 37 I CB -0.435 36.978 38.000 -0.978 0.000 1.094 37 I HN 0.528 nan 8.210 nan 0.000 0.454 38 Y N 0.728 120.792 120.300 -0.392 0.000 2.509 38 Y HA 0.141 4.693 4.550 0.003 0.000 0.293 38 Y C 2.379 178.098 175.900 -0.301 0.000 1.133 38 Y CA 0.506 58.457 58.100 -0.249 0.000 1.283 38 Y CB -1.444 37.047 38.460 0.051 0.000 1.001 38 Y HN 0.061 nan 8.280 nan 0.000 0.555 39 S N 0.292 115.763 115.700 -0.382 0.000 2.447 39 S HA -0.124 4.348 4.470 0.003 0.000 0.233 39 S C 2.053 176.644 174.600 -0.015 0.000 1.006 39 S CA 1.133 59.320 58.200 -0.022 0.000 0.957 39 S CB -0.551 62.652 63.200 0.005 0.000 0.773 39 S HN 0.378 nan 8.310 nan 0.000 0.507 40 V N 3.106 122.849 119.914 -0.285 0.000 2.229 40 V HA -0.093 4.029 4.120 0.003 0.000 0.243 40 V C -0.264 175.673 176.094 -0.262 0.000 1.042 40 V CA 1.638 63.807 62.300 -0.219 0.000 1.000 40 V CB -1.623 30.024 31.823 -0.294 0.000 0.637 40 V HN 0.362 nan 8.190 nan 0.000 0.446 41 P HA -0.081 nan 4.420 nan 0.000 0.218 41 P C 1.181 178.485 177.300 0.006 0.000 1.149 41 P CA 1.712 64.582 63.100 -0.384 0.000 0.817 41 P CB -0.329 30.725 31.700 -1.077 0.000 0.785 42 G N 0.191 108.970 108.800 -0.036 0.000 2.395 42 G HA2 -0.208 3.754 3.960 0.003 0.000 0.292 42 G HA3 -0.208 3.754 3.960 0.003 0.000 0.292 42 G C -0.721 174.159 174.900 -0.033 0.000 0.953 42 G CA 0.275 45.399 45.100 0.040 0.000 1.207 42 G HN 0.467 nan 8.290 nan 0.000 0.503 43 W N 0.206 121.442 121.300 -0.106 0.000 3.259 43 W HA 0.669 5.330 4.660 0.003 0.000 0.331 43 W C -0.390 176.089 176.519 -0.066 0.000 1.144 43 W CA -0.047 57.194 57.345 -0.173 0.000 1.227 43 W CB 1.480 30.746 29.460 -0.324 0.000 1.371 43 W HN 0.881 nan 8.180 nan 0.000 0.491 44 A N 2.027 124.287 122.820 -0.933 0.000 2.610 44 A HA 0.674 4.996 4.320 0.003 0.000 0.291 44 A C -0.589 176.252 177.584 -1.238 0.000 1.086 44 A CA -0.638 50.899 52.037 -0.834 0.000 0.677 44 A CB 1.087 19.884 19.000 -0.338 0.000 1.278 44 A HN 0.661 nan 8.150 nan 0.000 0.414 45 T N 0.922 114.976 114.554 -0.833 0.000 2.727 45 T HA 0.514 4.866 4.350 0.003 0.000 0.295 45 T C -2.316 172.079 174.700 -0.509 0.000 0.915 45 T CA -1.418 60.317 62.100 -0.609 0.000 1.066 45 T CB 0.589 69.259 68.868 -0.329 0.000 0.891 45 T HN 0.370 nan 8.240 nan 0.000 0.516 46 P HA 0.143 nan 4.420 nan 0.000 0.226 46 P C 0.834 177.958 177.300 -0.294 0.000 1.783 46 P CA -0.333 62.490 63.100 -0.461 0.000 0.980 46 P CB -0.213 31.042 31.700 -0.742 0.000 1.967 47 T N -0.389 113.986 114.554 -0.299 0.000 2.759 47 T HA 0.047 4.399 4.350 0.003 0.000 0.269 47 T C 1.139 175.759 174.700 -0.133 0.000 1.042 47 T CA 1.778 63.749 62.100 -0.216 0.000 1.140 47 T CB -0.260 68.433 68.868 -0.292 0.000 0.864 47 T HN 0.563 nan 8.240 nan 0.000 0.455 48 G N -0.190 108.525 108.800 -0.142 0.000 2.343 48 G HA2 0.310 4.272 3.960 0.003 0.000 0.289 48 G HA3 0.310 4.272 3.960 0.003 0.000 0.289 48 G C -2.062 172.814 174.900 -0.039 0.000 1.295 48 G CA -1.055 44.019 45.100 -0.044 0.000 0.869 48 G HN 0.191 nan 8.290 nan 0.000 0.522 49 E N -0.351 119.863 120.200 0.023 0.000 2.313 49 E HA 0.417 4.769 4.350 0.003 0.000 0.276 49 E C 0.073 176.692 176.600 0.031 0.000 1.031 49 E CA -0.626 55.755 56.400 -0.031 0.000 0.857 49 E CB 1.988 31.841 29.700 0.254 0.000 1.040 49 E HN 0.481 nan 8.360 nan 0.000 0.408 50 L N 2.535 123.644 121.223 -0.190 0.000 2.525 50 L HA 0.163 4.505 4.340 0.003 0.000 0.278 50 L C 1.138 178.049 176.870 0.068 0.000 1.218 50 L CA 1.870 56.563 54.840 -0.245 0.000 0.878 50 L CB 0.085 42.012 42.059 -0.220 0.000 1.127 50 L HN 0.799 nan 8.230 nan 0.000 0.492 51 G N 3.118 111.874 108.800 -0.073 0.000 2.238 51 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 51 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 51 G C 0.973 175.840 174.900 -0.055 0.000 0.996 51 G CA 0.271 45.390 45.100 0.031 0.000 0.632 51 G HN 0.570 nan 8.290 nan 0.000 0.503 52 K N -0.065 120.314 120.400 -0.034 0.000 2.391 52 K HA 0.393 4.715 4.320 0.003 0.000 0.197 52 K C 0.653 177.242 176.600 -0.018 0.000 1.087 52 K CA 0.360 56.602 56.287 -0.075 0.000 1.012 52 K CB 1.670 34.123 32.500 -0.078 0.000 0.925 52 K HN 0.326 nan 8.250 nan 0.000 0.547 53 V N 5.348 125.279 119.914 0.028 0.000 2.465 53 V HA 0.169 4.291 4.120 0.003 0.000 0.279 53 V C -2.208 173.916 176.094 0.050 0.000 1.045 53 V CA -1.904 60.449 62.300 0.087 0.000 0.938 53 V CB 1.076 33.074 31.823 0.293 0.000 0.986 53 V HN 0.084 nan 8.190 nan 0.000 0.467 54 P HA 0.082 nan 4.420 nan 0.000 0.263 54 P C 0.528 177.877 177.300 0.082 0.000 1.195 54 P CA -0.213 62.914 63.100 0.044 0.000 0.762 54 P CB 0.617 32.345 31.700 0.047 0.000 0.799 55 M N 2.092 121.722 119.600 0.051 0.000 2.706 55 M HA -0.079 4.403 4.480 0.003 0.000 0.251 55 M C 0.370 176.821 176.300 0.252 0.000 1.070 55 M CA 1.219 56.568 55.300 0.081 0.000 1.073 55 M CB -1.568 31.051 32.600 0.031 0.000 1.449 55 M HN 0.347 nan 8.290 nan 0.000 0.531 56 D N -0.500 120.052 120.400 0.253 0.000 2.348 56 D HA 0.127 4.769 4.640 0.003 0.000 0.211 56 D C 1.723 178.235 176.300 0.354 0.000 0.998 56 D CA 0.759 54.982 54.000 0.372 0.000 0.873 56 D CB 0.249 41.181 40.800 0.219 0.000 0.925 56 D HN 0.331 nan 8.370 nan 0.000 0.524 57 A N -0.188 122.784 122.820 0.253 0.000 2.070 57 A HA 0.056 4.378 4.320 0.003 0.000 0.202 57 A C 1.624 179.324 177.584 0.193 0.000 1.277 57 A CA -0.422 51.746 52.037 0.218 0.000 0.872 57 A CB -0.940 18.115 19.000 0.092 0.000 0.933 57 A HN 0.343 nan 8.150 nan 0.000 0.475 58 W N 0.919 122.135 121.300 -0.140 0.000 2.280 58 W HA -0.338 4.324 4.660 0.003 0.000 0.332 58 W C 1.415 177.599 176.519 -0.559 0.000 1.300 58 W CA 2.487 59.573 57.345 -0.432 0.000 1.274 58 W CB -0.780 28.267 29.460 -0.689 0.000 1.141 58 W HN 0.381 nan 8.180 nan 0.000 0.474 59 F N -0.982 118.941 119.950 -0.045 0.000 2.365 59 F HA -0.122 4.407 4.527 0.003 0.000 0.300 59 F C 2.116 177.647 175.800 -0.447 0.000 1.090 59 F CA 1.142 58.948 58.000 -0.323 0.000 1.408 59 F CB -1.110 37.659 39.000 -0.386 0.000 1.060 59 F HN -0.235 nan 8.300 nan 0.000 0.534 60 F N -0.880 119.025 119.950 -0.075 0.000 2.416 60 F HA -0.001 4.528 4.527 0.004 0.000 0.296 60 F C 1.335 177.070 175.800 -0.109 0.000 1.099 60 F CA 0.656 58.612 58.000 -0.074 0.000 1.427 60 F CB -0.015 38.950 39.000 -0.058 0.000 1.079 60 F HN -0.145 nan 8.300 nan 0.000 0.536 61 Q N 0.401 120.163 119.800 -0.064 0.000 2.506 61 Q HA 0.124 4.466 4.340 0.003 0.000 0.380 61 Q C -0.880 174.847 176.000 -0.456 0.000 0.867 61 Q CA -0.247 55.454 55.803 -0.171 0.000 1.093 61 Q CB 0.014 28.666 28.738 -0.144 0.000 1.388 61 Q HN 0.083 nan 8.270 nan 0.000 0.400 62 N N 3.379 121.755 118.700 -0.541 0.000 2.434 62 N HA 0.022 4.763 4.740 0.003 0.000 0.268 62 N C -1.524 173.570 175.510 -0.693 0.000 1.256 62 N CA -0.952 51.555 53.050 -0.905 0.000 0.914 62 N CB 1.087 39.222 38.487 -0.586 0.000 1.088 62 N HN 0.105 nan 8.380 nan 0.000 0.478 63 P HA -0.022 nan 4.420 nan 0.000 0.245 63 P C -0.442 176.758 177.300 -0.167 0.000 1.212 63 P CA 0.438 63.222 63.100 -0.527 0.000 0.774 63 P CB 0.144 31.510 31.700 -0.556 0.000 0.999 64 Y N 0.999 121.107 120.300 -0.320 0.000 2.556 64 Y HA 0.363 4.915 4.550 0.003 0.000 0.352 64 Y C 1.923 177.853 175.900 0.051 0.000 1.006 64 Y CA -1.638 56.445 58.100 -0.029 0.000 1.277 64 Y CB -0.131 38.416 38.460 0.144 0.000 1.136 64 Y HN -0.026 nan 8.280 nan 0.000 0.523 65 A N 2.940 125.831 122.820 0.118 0.000 2.076 65 A HA -0.172 4.150 4.320 0.003 0.000 0.220 65 A C 1.956 179.636 177.584 0.161 0.000 1.160 65 A CA 1.539 53.654 52.037 0.130 0.000 0.653 65 A CB -0.272 18.748 19.000 0.033 0.000 0.801 65 A HN 0.682 nan 8.150 nan 0.000 0.455 66 E N -1.528 118.642 120.200 -0.050 0.000 2.511 66 E HA -0.159 4.193 4.350 0.003 0.000 0.196 66 E C 0.560 177.154 176.600 -0.011 0.000 1.066 66 E CA 0.270 56.316 56.400 -0.590 0.000 0.871 66 E CB -0.441 28.406 29.700 -1.421 0.000 0.863 66 E HN 0.775 nan 8.360 nan 0.000 0.520 67 W N 0.427 121.853 121.300 0.210 0.000 3.330 67 W HA 0.238 4.902 4.660 0.006 0.000 0.348 67 W C 1.408 178.108 176.519 0.301 0.000 1.205 67 W CA -0.907 56.707 57.345 0.449 0.000 1.841 67 W CB -0.617 29.108 29.460 0.442 0.000 1.084 67 W HN 0.113 nan 8.180 nan 0.000 0.665 68 Y N 1.492 121.983 120.300 0.318 0.000 2.069 68 Y HA -0.403 4.149 4.550 0.003 0.000 0.278 68 Y C 2.527 178.479 175.900 0.087 0.000 1.175 68 Y CA 2.692 60.950 58.100 0.263 0.000 1.134 68 Y CB -0.233 38.442 38.460 0.359 0.000 0.965 68 Y HN 0.093 nan 8.280 nan 0.000 0.498 69 E N -0.223 120.006 120.200 0.047 0.000 2.085 69 E HA -0.321 4.031 4.350 0.003 0.000 0.194 69 E C 2.010 178.371 176.600 -0.400 0.000 0.994 69 E CA 1.565 57.701 56.400 -0.441 0.000 0.801 69 E CB -0.370 28.706 29.700 -1.039 0.000 0.743 69 E HN 0.577 nan 8.360 nan 0.000 0.453 70 N N -0.339 118.004 118.700 -0.595 0.000 2.120 70 N HA -0.120 4.622 4.740 0.003 0.000 0.188 70 N C 1.751 177.088 175.510 -0.289 0.000 1.024 70 N CA 1.822 54.445 53.050 -0.712 0.000 0.852 70 N CB -0.045 37.918 38.487 -0.873 0.000 1.003 70 N HN -0.014 nan 8.380 nan 0.000 0.424 71 S N 0.090 115.721 115.700 -0.114 0.000 2.368 71 S HA -0.101 4.371 4.470 0.003 0.000 0.225 71 S C 1.692 176.231 174.600 -0.101 0.000 1.030 71 S CA 0.749 58.901 58.200 -0.079 0.000 0.999 71 S CB -0.470 62.714 63.200 -0.027 0.000 0.844 71 S HN 0.352 nan 8.310 nan 0.000 0.459 72 L N 2.234 123.356 121.223 -0.169 0.000 2.079 72 L HA -0.028 4.314 4.340 0.003 0.000 0.210 72 L C 1.998 178.890 176.870 0.037 0.000 1.081 72 L CA 1.682 56.470 54.840 -0.087 0.000 0.752 72 L CB -0.533 41.441 42.059 -0.142 0.000 0.896 72 L HN 0.141 nan 8.230 nan 0.000 0.433 73 R N -0.730 119.718 120.500 -0.086 0.000 2.235 73 R HA 0.108 4.450 4.340 0.003 0.000 0.213 73 R C 0.376 176.602 176.300 -0.123 0.000 1.059 73 R CA 0.316 56.355 56.100 -0.102 0.000 0.997 73 R CB -0.204 29.978 30.300 -0.197 0.000 0.884 73 R HN 0.325 nan 8.270 nan 0.000 0.462 74 I N 3.020 123.518 120.570 -0.120 0.000 2.269 74 I HA 0.051 4.223 4.170 0.003 0.000 0.293 74 I C -0.008 176.045 176.117 -0.107 0.000 1.106 74 I CA -0.433 60.794 61.300 -0.120 0.000 1.248 74 I CB 0.555 38.464 38.000 -0.152 0.000 1.444 74 I HN -0.151 nan 8.210 nan 0.000 0.497 75 K N 5.065 125.288 120.400 -0.294 0.000 2.414 75 K HA 0.031 4.353 4.320 0.003 0.000 0.272 75 K C 0.370 176.744 176.600 -0.377 0.000 0.993 75 K CA 0.037 55.887 56.287 -0.728 0.000 0.964 75 K CB 0.264 32.223 32.500 -0.901 0.000 0.925 75 K HN 0.455 nan 8.250 nan 0.000 0.487 76 E N -0.401 119.621 120.200 -0.297 0.000 2.246 76 E HA -0.178 4.174 4.350 0.003 0.000 0.211 76 E C -1.031 175.658 176.600 0.148 0.000 1.278 76 E CA 0.877 57.307 56.400 0.051 0.000 0.694 76 E CB -1.215 28.450 29.700 -0.057 0.000 1.166 76 E HN 0.639 nan 8.360 nan 0.000 0.370 77 S N -1.653 114.194 115.700 0.246 0.000 2.570 77 S HA 0.703 5.175 4.470 0.003 0.000 0.286 77 S C -2.181 172.571 174.600 0.254 0.000 1.099 77 S CA -1.676 56.660 58.200 0.226 0.000 0.913 77 S CB 2.510 65.815 63.200 0.175 0.000 1.085 77 S HN -0.188 nan 8.310 nan 0.000 0.480 78 P HA -0.084 nan 4.420 nan 0.000 0.216 78 P C 1.374 178.807 177.300 0.221 0.000 1.150 78 P CA 1.585 64.853 63.100 0.281 0.000 0.843 78 P CB -0.206 31.715 31.700 0.367 0.000 0.787 79 T N -1.979 112.720 114.554 0.242 0.000 2.684 79 T HA -0.203 4.149 4.350 0.003 0.000 0.267 79 T C 1.390 176.075 174.700 -0.025 0.000 1.036 79 T CA 1.295 63.419 62.100 0.041 0.000 1.148 79 T CB -1.015 67.829 68.868 -0.039 0.000 0.863 79 T HN 0.206 nan 8.240 nan 0.000 0.436 80 W N 2.421 123.690 121.300 -0.051 0.000 2.335 80 W HA -0.136 4.525 4.660 0.002 0.000 0.311 80 W C 2.191 178.728 176.519 0.031 0.000 1.213 80 W CA 1.211 58.548 57.345 -0.012 0.000 1.274 80 W CB -0.131 29.325 29.460 -0.006 0.000 1.148 80 W HN 0.171 nan 8.180 nan 0.000 0.498 81 E N -0.639 119.592 120.200 0.051 0.000 2.031 81 E HA -0.307 4.045 4.350 0.003 0.000 0.193 81 E C 1.917 178.363 176.600 -0.255 0.000 0.994 81 E CA 1.854 58.187 56.400 -0.112 0.000 0.800 81 E CB -1.598 28.153 29.700 0.084 0.000 0.752 81 E HN 0.504 nan 8.360 nan 0.000 0.447 82 Y N 1.404 121.484 120.300 -0.367 0.000 2.151 82 Y HA -0.304 4.248 4.550 0.003 0.000 0.284 82 Y C 2.520 178.210 175.900 -0.351 0.000 1.166 82 Y CA 2.345 60.132 58.100 -0.521 0.000 1.163 82 Y CB -0.501 37.254 38.460 -1.175 0.000 0.974 82 Y HN 0.202 nan 8.280 nan 0.000 0.511 83 H N -0.897 117.966 119.070 -0.344 0.000 2.321 83 H HA -0.136 4.421 4.556 0.003 0.000 0.300 83 H C 2.154 177.294 175.328 -0.313 0.000 1.087 83 H CA 2.447 58.407 56.048 -0.148 0.000 1.319 83 H CB -0.436 29.344 29.762 0.030 0.000 1.379 83 H HN 0.222 nan 8.280 nan 0.000 0.501 84 V N 0.934 120.592 119.914 -0.426 0.000 2.295 84 V HA -0.236 3.886 4.120 0.003 0.000 0.246 84 V C 2.171 178.010 176.094 -0.424 0.000 1.049 84 V CA 2.243 64.255 62.300 -0.479 0.000 1.024 84 V CB -0.371 31.004 31.823 -0.747 0.000 0.648 84 V HN 0.450 nan 8.190 nan 0.000 0.447 85 K N -0.303 119.830 120.400 -0.444 0.000 2.211 85 K HA -0.111 4.211 4.320 0.003 0.000 0.203 85 K C 2.063 178.367 176.600 -0.493 0.000 1.050 85 K CA 1.784 57.836 56.287 -0.393 0.000 0.945 85 K CB -0.285 32.007 32.500 -0.348 0.000 0.732 85 K HN 0.496 nan 8.250 nan 0.000 0.451 86 T N -0.663 113.465 114.554 -0.710 0.000 2.983 86 T HA 0.016 4.368 4.350 0.003 0.000 0.250 86 T C 1.178 175.290 174.700 -0.980 0.000 1.037 86 T CA 0.822 62.372 62.100 -0.917 0.000 1.142 86 T CB -0.035 68.028 68.868 -1.342 0.000 0.876 86 T HN 0.198 nan 8.240 nan 0.000 0.455 87 Y N 0.693 120.603 120.300 -0.650 0.000 2.467 87 Y HA 0.487 5.040 4.550 0.004 0.000 0.259 87 Y C 1.301 176.913 175.900 -0.479 0.000 1.084 87 Y CA 0.033 57.706 58.100 -0.712 0.000 1.275 87 Y CB 0.925 38.611 38.460 -1.290 0.000 1.208 87 Y HN 0.359 nan 8.280 nan 0.000 0.511 88 G N 0.998 109.609 108.800 -0.315 0.000 2.697 88 G HA2 -0.214 3.748 3.960 0.003 0.000 0.686 88 G HA3 -0.214 3.748 3.960 0.003 0.000 0.686 88 G C 0.016 174.900 174.900 -0.027 0.000 1.179 88 G CA -0.176 44.839 45.100 -0.142 0.000 0.765 88 G HN 0.226 nan 8.290 nan 0.000 0.649 89 E N -0.013 120.185 120.200 -0.002 0.000 2.204 89 E HA -0.113 4.239 4.350 0.003 0.000 0.195 89 E C 1.932 178.629 176.600 0.162 0.000 0.990 89 E CA 1.602 58.057 56.400 0.092 0.000 0.821 89 E CB -0.050 29.703 29.700 0.089 0.000 0.750 89 E HN 0.562 nan 8.360 nan 0.000 0.477 90 N N -0.714 118.062 118.700 0.127 0.000 2.314 90 N HA 0.054 4.796 4.740 0.003 0.000 0.200 90 N C -0.724 174.868 175.510 0.137 0.000 1.135 90 N CA -0.230 52.887 53.050 0.111 0.000 0.835 90 N CB 0.264 38.787 38.487 0.061 0.000 0.989 90 N HN 0.053 nan 8.380 nan 0.000 0.478 91 F N 2.468 122.441 119.950 0.038 0.000 2.334 91 F HA 0.223 4.754 4.527 0.007 0.000 0.365 91 F C -0.205 175.637 175.800 0.070 0.000 1.124 91 F CA -1.285 56.705 58.000 -0.016 0.000 1.166 91 F CB 0.260 39.191 39.000 -0.114 0.000 1.355 91 F HN -0.047 nan 8.300 nan 0.000 0.532 92 E N 4.086 124.281 120.200 -0.008 0.000 2.398 92 E HA -0.068 4.284 4.350 0.003 0.000 0.263 92 E C 0.449 177.069 176.600 0.033 0.000 1.046 92 E CA -0.094 56.335 56.400 0.050 0.000 0.908 92 E CB 0.270 29.945 29.700 -0.042 0.000 0.963 92 E HN 0.716 nan 8.360 nan 0.000 0.431 93 Y N 1.980 122.347 120.300 0.112 0.000 2.151 93 Y HA -0.299 4.253 4.550 0.002 0.000 0.284 93 Y C 1.416 177.447 175.900 0.218 0.000 1.166 93 Y CA 2.295 60.546 58.100 0.251 0.000 1.163 93 Y CB -0.005 38.638 38.460 0.304 0.000 0.974 93 Y HN 0.604 nan 8.280 nan 0.000 0.511 94 E N 0.201 120.427 120.200 0.042 0.000 2.209 94 E HA -0.213 4.139 4.350 0.003 0.000 0.196 94 E C 2.036 178.603 176.600 -0.056 0.000 0.993 94 E CA 1.362 57.805 56.400 0.073 0.000 0.819 94 E CB -0.229 29.465 29.700 -0.009 0.000 0.745 94 E HN 0.412 nan 8.360 nan 0.000 0.477 95 K N -0.153 120.059 120.400 -0.314 0.000 2.209 95 K HA -0.110 4.212 4.320 0.003 0.000 0.204 95 K C 1.366 177.776 176.600 -0.317 0.000 1.048 95 K CA 0.894 56.866 56.287 -0.525 0.000 0.940 95 K CB -0.174 31.533 32.500 -1.322 0.000 0.729 95 K HN 0.149 nan 8.250 nan 0.000 0.451 96 F N 0.285 120.151 119.950 -0.140 0.000 2.250 96 F HA -0.200 4.329 4.527 0.003 0.000 0.301 96 F C 2.227 177.874 175.800 -0.256 0.000 1.077 96 F CA 0.438 58.341 58.000 -0.161 0.000 1.348 96 F CB -0.118 38.643 39.000 -0.399 0.000 1.040 96 F HN 0.137 nan 8.300 nan 0.000 0.509 97 A N -0.257 122.472 122.820 -0.151 0.000 2.024 97 A HA -0.200 4.122 4.320 0.003 0.000 0.220 97 A C 1.752 179.291 177.584 -0.074 0.000 1.164 97 A CA 1.972 53.830 52.037 -0.299 0.000 0.643 97 A CB -0.513 18.332 19.000 -0.259 0.000 0.806 97 A HN 0.250 nan 8.150 nan 0.000 0.451 98 D N -0.339 120.050 120.400 -0.020 0.000 2.249 98 D HA 0.032 4.674 4.640 0.003 0.000 0.205 98 D C 1.714 178.037 176.300 0.039 0.000 0.962 98 D CA 0.649 54.651 54.000 0.002 0.000 0.860 98 D CB -0.060 40.727 40.800 -0.021 0.000 0.955 98 D HN 0.484 nan 8.370 nan 0.000 0.505 99 L N -0.331 120.952 121.223 0.100 0.000 2.509 99 L HA 0.097 4.439 4.340 0.003 0.000 0.222 99 L C 0.658 177.608 176.870 0.133 0.000 1.123 99 L CA -0.124 54.803 54.840 0.145 0.000 0.856 99 L CB -0.095 42.119 42.059 0.258 0.000 0.985 99 L HN -0.108 nan 8.230 nan 0.000 0.456 100 F N 2.492 122.368 119.950 -0.123 0.000 2.566 100 F HA 0.100 4.627 4.527 0.001 0.000 0.349 100 F C 1.377 177.074 175.800 -0.172 0.000 1.245 100 F CA -0.590 57.276 58.000 -0.223 0.000 1.169 100 F CB 0.097 38.830 39.000 -0.445 0.000 1.470 100 F HN -0.063 nan 8.300 nan 0.000 0.634 101 T N 1.744 116.141 114.554 -0.261 0.000 2.990 101 T HA 0.341 4.693 4.350 0.003 0.000 0.250 101 T C 1.345 175.861 174.700 -0.307 0.000 1.041 101 T CA 0.342 62.282 62.100 -0.267 0.000 1.010 101 T CB -0.181 68.639 68.868 -0.079 0.000 1.003 101 T HN 1.113 nan 8.240 nan 0.000 0.499 102 A N 1.545 124.179 122.820 -0.311 0.000 2.799 102 A HA -0.283 4.039 4.320 0.003 0.000 0.287 102 A C 1.245 178.875 177.584 0.076 0.000 1.484 102 A CA 1.385 53.369 52.037 -0.089 0.000 0.813 102 A CB -2.550 16.267 19.000 -0.305 0.000 1.009 102 A HN 0.704 nan 8.150 nan 0.000 0.545 103 E N -0.393 119.837 120.200 0.050 0.000 2.171 103 E HA -0.199 4.153 4.350 0.003 0.000 0.197 103 E C 1.330 177.990 176.600 0.099 0.000 0.997 103 E CA 1.569 58.007 56.400 0.064 0.000 0.810 103 E CB -0.118 29.608 29.700 0.043 0.000 0.738 103 E HN 0.825 nan 8.360 nan 0.000 0.467 104 K N -0.165 120.317 120.400 0.137 0.000 2.493 104 K HA 0.029 4.351 4.320 0.003 0.000 0.207 104 K C -0.411 176.310 176.600 0.201 0.000 1.033 104 K CA -0.415 55.953 56.287 0.135 0.000 1.161 104 K CB 0.134 32.705 32.500 0.118 0.000 0.873 104 K HN 0.059 nan 8.250 nan 0.000 0.491 105 W N 2.693 123.994 121.300 0.001 0.000 2.266 105 W HA 0.078 4.740 4.660 0.003 0.000 0.317 105 W C -0.400 176.019 176.519 -0.167 0.000 1.310 105 W CA -0.321 56.972 57.345 -0.086 0.000 1.207 105 W CB 0.569 29.998 29.460 -0.050 0.000 1.199 105 W HN 0.013 nan 8.180 nan 0.000 0.544 106 D N 8.786 128.799 120.400 -0.644 0.000 2.346 106 D HA 0.180 4.822 4.640 0.003 0.000 0.255 106 D C -1.522 174.168 176.300 -1.017 0.000 1.276 106 D CA -1.858 51.728 54.000 -0.691 0.000 0.941 106 D CB 1.862 42.483 40.800 -0.298 0.000 1.199 106 D HN 0.106 nan 8.370 nan 0.000 0.537 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 1.280 178.295 177.300 -0.475 0.000 1.150 107 P CA 0.920 63.363 63.100 -1.095 0.000 0.843 107 P CB 0.606 31.635 31.700 -1.118 0.000 0.787 108 Q N -0.012 119.559 119.800 -0.380 0.000 2.224 108 Q HA -0.135 4.207 4.340 0.003 0.000 0.203 108 Q C 2.176 178.079 176.000 -0.163 0.000 0.970 108 Q CA 1.238 56.915 55.803 -0.211 0.000 0.865 108 Q CB -0.546 28.087 28.738 -0.175 0.000 0.922 108 Q HN 0.454 nan 8.270 nan 0.000 0.445 109 E N -1.256 118.833 120.200 -0.184 0.000 2.072 109 E HA -0.151 4.201 4.350 0.003 0.000 0.190 109 E C 1.387 177.949 176.600 -0.064 0.000 0.982 109 E CA 0.549 56.889 56.400 -0.099 0.000 0.803 109 E CB 0.055 29.714 29.700 -0.067 0.000 0.755 109 E HN 0.303 nan 8.360 nan 0.000 0.453 110 W N 0.694 121.758 121.300 -0.395 0.000 2.354 110 W HA -0.070 4.593 4.660 0.004 0.000 0.315 110 W C 2.470 178.424 176.519 -0.942 0.000 1.206 110 W CA 1.228 58.159 57.345 -0.690 0.000 1.290 110 W CB -1.167 28.039 29.460 -0.424 0.000 1.152 110 W HN 0.144 nan 8.180 nan 0.000 0.489 111 A N -0.126 122.597 122.820 -0.161 0.000 1.908 111 A HA -0.290 4.032 4.320 0.003 0.000 0.218 111 A C 1.778 179.326 177.584 -0.060 0.000 1.181 111 A CA 2.434 54.465 52.037 -0.009 0.000 0.627 111 A CB -1.136 17.900 19.000 0.060 0.000 0.818 111 A HN 0.313 nan 8.150 nan 0.000 0.445 112 D N -0.693 119.647 120.400 -0.100 0.000 2.097 112 D HA -0.150 4.492 4.640 0.003 0.000 0.195 112 D C 1.796 178.052 176.300 -0.073 0.000 0.989 112 D CA 1.410 55.371 54.000 -0.064 0.000 0.827 112 D CB -0.206 40.555 40.800 -0.065 0.000 0.966 112 D HN 0.287 nan 8.370 nan 0.000 0.456 113 L N -0.457 120.660 121.223 -0.178 0.000 2.083 113 L HA -0.049 4.293 4.340 0.003 0.000 0.209 113 L C 1.981 178.841 176.870 -0.016 0.000 1.083 113 L CA 1.627 56.380 54.840 -0.145 0.000 0.752 113 L CB -0.804 41.098 42.059 -0.262 0.000 0.899 113 L HN 0.144 nan 8.230 nan 0.000 0.433 114 F N -0.275 119.686 119.950 0.018 0.000 2.186 114 F HA -0.169 4.359 4.527 0.003 0.000 0.299 114 F C 2.577 178.372 175.800 -0.009 0.000 1.090 114 F CA 1.068 59.059 58.000 -0.016 0.000 1.307 114 F CB -0.309 38.677 39.000 -0.023 0.000 1.019 114 F HN 0.083 nan 8.300 nan 0.000 0.489 115 K N 1.204 121.706 120.400 0.169 0.000 2.025 115 K HA -0.148 4.174 4.320 0.003 0.000 0.207 115 K C 1.914 178.582 176.600 0.112 0.000 1.049 115 K CA 1.170 57.523 56.287 0.110 0.000 0.933 115 K CB -0.029 32.512 32.500 0.068 0.000 0.714 115 K HN 0.110 nan 8.250 nan 0.000 0.438 116 K N -0.081 120.375 120.400 0.094 0.000 2.209 116 K HA -0.091 4.231 4.320 0.003 0.000 0.204 116 K C 1.849 178.539 176.600 0.150 0.000 1.048 116 K CA 1.077 57.422 56.287 0.096 0.000 0.940 116 K CB -0.030 32.505 32.500 0.059 0.000 0.729 116 K HN 0.177 nan 8.250 nan 0.000 0.451 117 A N 0.306 123.242 122.820 0.193 0.000 2.209 117 A HA 0.087 4.409 4.320 0.003 0.000 0.212 117 A C 1.479 179.320 177.584 0.428 0.000 1.158 117 A CA 1.143 53.351 52.037 0.286 0.000 0.742 117 A CB -0.337 18.856 19.000 0.322 0.000 0.790 117 A HN 0.441 nan 8.150 nan 0.000 0.472 118 G N -2.453 106.557 108.800 0.349 0.000 2.159 118 G HA2 0.123 4.085 3.960 0.003 0.000 0.227 118 G HA3 0.123 4.085 3.960 0.003 0.000 0.227 118 G C 0.366 175.543 174.900 0.462 0.000 0.986 118 G CA 0.218 45.602 45.100 0.474 0.000 0.651 118 G HN 1.553 nan 8.290 nan 0.000 0.523 119 A N -0.157 122.685 122.820 0.036 0.000 2.388 119 A HA 0.713 5.035 4.320 0.003 0.000 0.257 119 A C 1.205 178.722 177.584 -0.112 0.000 1.095 119 A CA 0.377 52.144 52.037 -0.450 0.000 0.791 119 A CB 0.543 19.068 19.000 -0.791 0.000 1.029 119 A HN 0.112 nan 8.150 nan 0.000 0.489 120 K N 0.237 120.606 120.400 -0.053 0.000 2.360 120 K HA 0.170 4.492 4.320 0.003 0.000 0.196 120 K C -0.668 176.078 176.600 0.243 0.000 1.049 120 K CA 0.673 57.035 56.287 0.125 0.000 1.049 120 K CB 0.045 32.690 32.500 0.242 0.000 0.881 120 K HN 0.807 nan 8.250 nan 0.000 0.542 121 Y N -3.137 117.153 120.300 -0.016 0.000 2.581 121 Y HA 0.649 5.201 4.550 0.003 0.000 0.337 121 Y C -0.914 174.958 175.900 -0.047 0.000 1.108 121 Y CA -1.545 56.577 58.100 0.037 0.000 1.033 121 Y CB 1.234 39.814 38.460 0.200 0.000 1.318 121 Y HN -0.326 nan 8.280 nan 0.000 0.459 122 V N 3.909 123.911 119.914 0.147 0.000 2.638 122 V HA 0.528 4.650 4.120 0.003 0.000 0.306 122 V C -0.638 175.461 176.094 0.008 0.000 1.052 122 V CA -0.818 61.483 62.300 0.002 0.000 0.885 122 V CB 1.855 33.754 31.823 0.126 0.000 0.999 122 V HN 0.750 nan 8.190 nan 0.000 0.424 123 I N 6.738 127.293 120.570 -0.026 0.000 2.476 123 I HA 0.416 4.588 4.170 0.003 0.000 0.281 123 I C -2.696 173.489 176.117 0.114 0.000 1.040 123 I CA -1.552 59.744 61.300 -0.006 0.000 1.094 123 I CB 2.674 40.728 38.000 0.091 0.000 1.219 123 I HN 0.423 nan 8.210 nan 0.000 0.450 124 P HA 0.239 nan 4.420 nan 0.000 0.287 124 P C -0.443 176.911 177.300 0.090 0.000 1.279 124 P CA -0.489 62.687 63.100 0.126 0.000 0.867 124 P CB 1.310 33.192 31.700 0.302 0.000 1.127 125 T N -1.981 112.531 114.554 -0.071 0.000 2.750 125 T HA 0.116 4.468 4.350 0.003 0.000 0.286 125 T C 1.417 176.249 174.700 0.219 0.000 0.911 125 T CA 0.013 62.064 62.100 -0.082 0.000 1.130 125 T CB -0.967 67.647 68.868 -0.423 0.000 0.873 125 T HN 0.522 nan 8.240 nan 0.000 0.536 126 T N -0.113 114.652 114.554 0.352 0.000 2.985 126 T HA 0.081 4.433 4.350 0.003 0.000 0.266 126 T C 0.562 175.602 174.700 0.567 0.000 1.076 126 T CA 0.308 62.658 62.100 0.417 0.000 1.135 126 T CB -0.023 68.978 68.868 0.222 0.000 0.890 126 T HN 0.683 nan 8.240 nan 0.000 0.480 127 K N 0.399 121.065 120.400 0.442 0.000 2.606 127 K HA 0.179 4.500 4.320 0.003 0.000 0.259 127 K C -1.457 175.256 176.600 0.189 0.000 1.001 127 K CA -0.674 55.788 56.287 0.292 0.000 0.881 127 K CB 1.379 34.019 32.500 0.233 0.000 1.288 127 K HN 0.334 nan 8.250 nan 0.000 0.452 128 H N 1.990 121.116 119.070 0.094 0.000 2.645 128 H HA 0.202 4.760 4.556 0.003 0.000 0.308 128 H C 0.778 176.001 175.328 -0.176 0.000 1.495 128 H CA 0.001 56.019 56.048 -0.051 0.000 1.518 128 H CB 0.958 30.642 29.762 -0.130 0.000 1.752 128 H HN 0.698 nan 8.280 nan 0.000 0.797 129 H N 0.216 118.744 119.070 -0.904 0.000 2.460 129 H HA -0.148 4.410 4.556 0.003 0.000 0.297 129 H C 1.280 175.979 175.328 -1.049 0.000 1.103 129 H CA 1.417 56.712 56.048 -1.255 0.000 1.292 129 H CB -0.456 27.955 29.762 -2.252 0.000 1.376 129 H HN 0.569 nan 8.280 nan 0.000 0.531 130 D N -0.502 119.753 120.400 -0.242 0.000 2.363 130 D HA 0.023 4.665 4.640 0.003 0.000 0.226 130 D C 1.748 178.309 176.300 0.435 0.000 1.020 130 D CA 0.754 54.919 54.000 0.274 0.000 0.892 130 D CB -0.614 40.559 40.800 0.622 0.000 0.900 130 D HN 0.412 nan 8.370 nan 0.000 0.531 131 G N -0.046 108.923 108.800 0.281 0.000 2.196 131 G HA2 -0.336 3.626 3.960 0.003 0.000 0.268 131 G HA3 -0.336 3.626 3.960 0.003 0.000 0.268 131 G C 0.003 175.204 174.900 0.502 0.000 0.975 131 G CA 0.311 45.655 45.100 0.407 0.000 0.648 131 G HN 0.497 nan 8.290 nan 0.000 0.538 132 F N 1.845 121.953 119.950 0.265 0.000 2.427 132 F HA 0.551 5.079 4.527 0.002 0.000 0.352 132 F C 0.735 176.495 175.800 -0.066 0.000 1.100 132 F CA -0.796 57.084 58.000 -0.199 0.000 1.191 132 F CB 0.599 39.218 39.000 -0.635 0.000 1.128 132 F HN 0.162 nan 8.300 nan 0.000 0.533 133 C N 7.893 126.702 119.300 -0.818 0.000 2.295 133 C HA 0.319 4.781 4.460 0.003 0.000 0.331 133 C C 0.831 175.477 174.990 -0.572 0.000 1.280 133 C CA -0.894 57.815 59.018 -0.515 0.000 1.746 133 C CB 0.285 27.565 27.740 -0.766 0.000 2.328 133 C HN 0.801 nan 8.230 nan 0.000 0.521 134 L N 3.023 124.261 121.223 0.026 0.000 2.718 134 L HA 0.194 4.536 4.340 0.003 0.000 0.242 134 L C 0.142 177.190 176.870 0.295 0.000 1.203 134 L CA 0.585 55.497 54.840 0.120 0.000 1.011 134 L CB -1.146 41.035 42.059 0.203 0.000 1.250 134 L HN 0.903 nan 8.230 nan 0.000 0.437 135 W N -3.649 117.639 121.300 -0.020 0.000 3.042 135 W HA 0.665 5.331 4.660 0.010 0.000 0.342 135 W C 0.541 177.088 176.519 0.047 0.000 1.240 135 W CA -1.476 55.919 57.345 0.083 0.000 1.166 135 W CB 0.653 30.263 29.460 0.249 0.000 1.469 135 W HN -0.193 nan 8.180 nan 0.000 0.579 136 G N 1.945 110.813 108.800 0.112 0.000 3.197 136 G HA2 0.276 4.238 3.960 0.003 0.000 0.257 136 G HA3 0.276 4.238 3.960 0.003 0.000 0.257 136 G C 0.093 174.846 174.900 -0.245 0.000 0.835 136 G CA 0.167 45.211 45.100 -0.094 0.000 2.001 136 G HN 0.625 nan 8.290 nan 0.000 0.625 137 T N -0.222 113.889 114.554 -0.737 0.000 2.932 137 T HA 0.082 4.434 4.350 0.003 0.000 0.312 137 T C 1.683 176.170 174.700 -0.354 0.000 1.071 137 T CA 0.174 61.931 62.100 -0.572 0.000 1.128 137 T CB 0.517 68.885 68.868 -0.833 0.000 0.984 137 T HN 0.587 nan 8.240 nan 0.000 0.549 138 K N 2.876 122.989 120.400 -0.478 0.000 2.404 138 K HA 0.050 4.372 4.320 0.003 0.000 0.194 138 K C 0.518 176.794 176.600 -0.539 0.000 1.023 138 K CA 0.449 56.418 56.287 -0.531 0.000 1.094 138 K CB 0.080 32.234 32.500 -0.576 0.000 0.841 138 K HN 0.755 nan 8.250 nan 0.000 0.523 139 Y N 0.959 121.293 120.300 0.057 0.000 2.457 139 Y HA 0.174 4.726 4.550 0.003 0.000 0.263 139 Y C 0.627 176.702 175.900 0.292 0.000 1.164 139 Y CA -0.330 57.883 58.100 0.189 0.000 1.274 139 Y CB 1.101 39.696 38.460 0.225 0.000 1.097 139 Y HN 0.033 nan 8.280 nan 0.000 0.523 140 T N -1.159 113.532 114.554 0.230 0.000 2.886 140 T HA 0.145 4.497 4.350 0.003 0.000 0.330 140 T C -0.620 174.115 174.700 0.058 0.000 1.488 140 T CA -0.641 61.574 62.100 0.193 0.000 1.054 140 T CB 1.262 70.321 68.868 0.318 0.000 1.348 140 T HN -0.051 nan 8.240 nan 0.000 0.489 141 D N 1.558 122.006 120.400 0.080 0.000 2.340 141 D HA 0.125 4.767 4.640 0.003 0.000 0.220 141 D C 0.199 176.586 176.300 0.145 0.000 1.039 141 D CA 0.251 54.290 54.000 0.064 0.000 0.866 141 D CB 0.100 40.939 40.800 0.065 0.000 0.913 141 D HN 0.359 nan 8.370 nan 0.000 0.523 142 F N 2.995 122.931 119.950 -0.023 0.000 2.606 142 F HA 0.186 4.714 4.527 0.000 0.000 0.347 142 F C -0.036 175.592 175.800 -0.286 0.000 1.207 142 F CA -0.966 57.058 58.000 0.040 0.000 1.306 142 F CB -0.872 38.203 39.000 0.124 0.000 1.657 142 F HN -0.154 nan 8.300 nan 0.000 0.606 143 N N -1.789 116.627 118.700 -0.474 0.000 2.525 143 N HA 0.228 4.970 4.740 0.003 0.000 0.270 143 N C 0.237 175.417 175.510 -0.549 0.000 1.321 143 N CA -0.274 52.222 53.050 -0.924 0.000 0.797 143 N CB 0.885 39.026 38.487 -0.577 0.000 1.529 143 N HN -0.100 nan 8.380 nan 0.000 0.491 144 S N -1.010 114.409 115.700 -0.468 0.000 2.547 144 S HA -0.046 4.426 4.470 0.003 0.000 0.235 144 S C 1.122 175.707 174.600 -0.025 0.000 0.980 144 S CA 0.552 58.747 58.200 -0.008 0.000 0.941 144 S CB -0.478 62.733 63.200 0.018 0.000 0.763 144 S HN 0.370 nan 8.310 nan 0.000 0.532 145 V N 1.415 121.291 119.914 -0.062 0.000 2.599 145 V HA 0.092 4.214 4.120 0.003 0.000 0.245 145 V C 2.438 178.524 176.094 -0.014 0.000 1.046 145 V CA 1.232 63.518 62.300 -0.024 0.000 1.065 145 V CB -0.277 31.533 31.823 -0.021 0.000 0.703 145 V HN 0.457 nan 8.190 nan 0.000 0.464 146 K N -0.388 120.000 120.400 -0.020 0.000 2.305 146 K HA 0.143 4.465 4.320 0.003 0.000 0.199 146 K C 0.788 177.414 176.600 0.043 0.000 1.047 146 K CA 0.433 56.725 56.287 0.008 0.000 0.976 146 K CB 0.303 32.806 32.500 0.005 0.000 0.765 146 K HN 0.366 nan 8.250 nan 0.000 0.474 147 R N -1.331 119.214 120.500 0.075 0.000 2.922 147 R HA 0.313 4.655 4.340 0.003 0.000 0.256 147 R C 0.551 176.896 176.300 0.076 0.000 1.138 147 R CA -0.261 55.901 56.100 0.103 0.000 0.995 147 R CB 1.266 31.685 30.300 0.198 0.000 1.226 147 R HN 0.124 nan 8.270 nan 0.000 0.481 148 G N 1.417 110.232 108.800 0.026 0.000 2.704 148 G HA2 -0.340 3.622 3.960 0.003 0.000 0.344 148 G HA3 -0.340 3.622 3.960 0.003 0.000 0.344 148 G C -1.443 173.375 174.900 -0.136 0.000 1.200 148 G CA 0.774 45.839 45.100 -0.059 0.000 0.962 148 G HN 0.521 nan 8.290 nan 0.000 0.552 149 P HA 0.123 nan 4.420 nan 0.000 0.223 149 P C 0.457 177.698 177.300 -0.099 0.000 1.151 149 P CA 1.371 64.324 63.100 -0.245 0.000 0.787 149 P CB 0.079 31.531 31.700 -0.413 0.000 0.788 150 K N -0.596 119.771 120.400 -0.054 0.000 3.148 150 K HA -0.202 4.120 4.320 0.003 0.000 0.267 150 K C 0.072 176.671 176.600 -0.003 0.000 0.996 150 K CA 0.816 57.092 56.287 -0.017 0.000 0.737 150 K CB -1.831 30.662 32.500 -0.012 0.000 1.308 150 K HN 0.433 nan 8.250 nan 0.000 0.470 151 R N 0.603 121.101 120.500 -0.003 0.000 2.594 151 R HA 0.144 4.486 4.340 0.003 0.000 0.265 151 R C -1.697 174.643 176.300 0.066 0.000 1.070 151 R CA -0.701 55.425 56.100 0.044 0.000 0.909 151 R CB 1.292 31.630 30.300 0.064 0.000 1.243 151 R HN 0.020 nan 8.270 nan 0.000 0.455 152 D N 5.039 125.514 120.400 0.125 0.000 2.435 152 D HA 0.117 4.759 4.640 0.003 0.000 0.230 152 D C 1.003 177.427 176.300 0.207 0.000 1.215 152 D CA -0.146 53.962 54.000 0.179 0.000 0.947 152 D CB 0.614 41.553 40.800 0.230 0.000 1.048 152 D HN 0.565 nan 8.370 nan 0.000 0.512 153 L N 2.867 124.182 121.223 0.153 0.000 2.046 153 L HA -0.153 4.189 4.340 0.003 0.000 0.208 153 L C 2.387 179.426 176.870 0.281 0.000 1.077 153 L CA 0.546 55.478 54.840 0.152 0.000 0.747 153 L CB -0.451 41.524 42.059 -0.140 0.000 0.896 153 L HN 0.288 nan 8.230 nan 0.000 0.432 154 V N 0.578 120.609 119.914 0.194 0.000 2.261 154 V HA -0.230 3.892 4.120 0.003 0.000 0.246 154 V C 2.697 178.645 176.094 -0.243 0.000 1.047 154 V CA 2.167 64.510 62.300 0.072 0.000 1.015 154 V CB -1.441 30.351 31.823 -0.052 0.000 0.642 154 V HN 0.560 nan 8.190 nan 0.000 0.446 155 G N -0.201 108.432 108.800 -0.279 0.000 2.491 155 G HA2 -0.294 3.668 3.960 0.003 0.000 0.218 155 G HA3 -0.294 3.668 3.960 0.003 0.000 0.218 155 G C 1.243 176.099 174.900 -0.074 0.000 1.180 155 G CA 1.209 46.201 45.100 -0.181 0.000 0.774 155 G HN 0.510 nan 8.290 nan 0.000 0.562 156 D N -0.106 120.337 120.400 0.072 0.000 2.178 156 D HA -0.074 4.568 4.640 0.003 0.000 0.201 156 D C 2.330 178.620 176.300 -0.016 0.000 0.980 156 D CA 0.469 54.494 54.000 0.043 0.000 0.842 156 D CB -0.207 40.665 40.800 0.120 0.000 0.948 156 D HN 0.256 nan 8.370 nan 0.000 0.472 157 L N 0.524 121.836 121.223 0.148 0.000 2.109 157 L HA 0.080 4.422 4.340 0.003 0.000 0.207 157 L C 2.045 178.827 176.870 -0.147 0.000 1.086 157 L CA 1.236 56.172 54.840 0.160 0.000 0.760 157 L CB -0.623 41.746 42.059 0.517 0.000 0.910 157 L HN -0.051 nan 8.230 nan 0.000 0.437 158 A N -0.399 122.069 122.820 -0.587 0.000 1.902 158 A HA -0.221 4.101 4.320 0.003 0.000 0.217 158 A C 2.307 179.617 177.584 -0.456 0.000 1.181 158 A CA 1.890 53.227 52.037 -1.166 0.000 0.623 158 A CB -0.458 17.700 19.000 -1.403 0.000 0.818 158 A HN 0.481 nan 8.150 nan 0.000 0.443 159 K N -0.242 120.001 120.400 -0.262 0.000 2.032 159 K HA -0.098 4.224 4.320 0.003 0.000 0.209 159 K C 2.353 178.883 176.600 -0.117 0.000 1.048 159 K CA 1.231 57.433 56.287 -0.143 0.000 0.927 159 K CB -0.386 32.055 32.500 -0.098 0.000 0.712 159 K HN 0.434 nan 8.250 nan 0.000 0.441 160 A N 1.108 123.853 122.820 -0.125 0.000 1.883 160 A HA -0.146 4.176 4.320 0.003 0.000 0.217 160 A C 2.414 179.986 177.584 -0.019 0.000 1.186 160 A CA 1.622 53.603 52.037 -0.094 0.000 0.624 160 A CB -0.775 18.136 19.000 -0.148 0.000 0.822 160 A HN 0.090 nan 8.150 nan 0.000 0.444 161 V N -0.374 119.559 119.914 0.031 0.000 2.407 161 V HA -0.251 3.871 4.120 0.003 0.000 0.248 161 V C 2.669 178.808 176.094 0.075 0.000 1.055 161 V CA 2.324 64.704 62.300 0.133 0.000 1.049 161 V CB -0.773 31.228 31.823 0.297 0.000 0.662 161 V HN 0.524 nan 8.190 nan 0.000 0.455 162 R N -0.442 120.064 120.500 0.010 0.000 2.073 162 R HA -0.093 4.249 4.340 0.003 0.000 0.229 162 R C 2.396 178.691 176.300 -0.009 0.000 1.120 162 R CA 1.044 57.144 56.100 -0.000 0.000 0.967 162 R CB -0.278 30.003 30.300 -0.031 0.000 0.862 162 R HN 0.394 nan 8.270 nan 0.000 0.436 163 E N 0.543 120.729 120.200 -0.024 0.000 2.130 163 E HA -0.179 4.173 4.350 0.003 0.000 0.196 163 E C 1.684 178.276 176.600 -0.014 0.000 0.998 163 E CA 1.564 57.948 56.400 -0.026 0.000 0.806 163 E CB -0.215 29.460 29.700 -0.042 0.000 0.738 163 E HN 0.359 nan 8.360 nan 0.000 0.459 164 A N -0.398 122.423 122.820 0.002 0.000 2.235 164 A HA 0.238 4.560 4.320 0.003 0.000 0.208 164 A C 1.618 179.214 177.584 0.020 0.000 1.172 164 A CA 1.126 53.172 52.037 0.014 0.000 0.786 164 A CB -0.269 18.754 19.000 0.038 0.000 0.804 164 A HN 0.276 nan 8.150 nan 0.000 0.479 165 G N -1.412 107.397 108.800 0.014 0.000 2.137 165 G HA2 -0.200 3.762 3.960 0.003 0.000 0.237 165 G HA3 -0.200 3.762 3.960 0.003 0.000 0.237 165 G C -0.058 174.852 174.900 0.017 0.000 1.002 165 G CA 0.378 45.482 45.100 0.007 0.000 0.702 165 G HN 0.452 nan 8.290 nan 0.000 0.515 166 L N 0.281 121.533 121.223 0.048 0.000 2.331 166 L HA 0.627 4.969 4.340 0.003 0.000 0.275 166 L C 1.029 177.947 176.870 0.080 0.000 1.022 166 L CA -1.362 53.523 54.840 0.075 0.000 0.812 166 L CB 1.088 43.224 42.059 0.128 0.000 1.257 166 L HN -0.004 nan 8.230 nan 0.000 0.435 167 R N 1.419 121.942 120.500 0.039 0.000 2.594 167 R HA 0.259 4.601 4.340 0.003 0.000 0.272 167 R C -0.971 175.472 176.300 0.237 0.000 1.074 167 R CA -0.082 55.998 56.100 -0.033 0.000 1.105 167 R CB 0.639 30.667 30.300 -0.453 0.000 1.008 167 R HN 0.356 nan 8.270 nan 0.000 0.472 168 F N 0.277 120.278 119.950 0.086 0.000 2.507 168 F HA 0.529 5.057 4.527 0.002 0.000 0.328 168 F C -0.122 175.825 175.800 0.244 0.000 1.136 168 F CA -0.400 57.706 58.000 0.176 0.000 0.930 168 F CB 1.734 40.817 39.000 0.138 0.000 1.166 168 F HN 0.562 nan 8.300 nan 0.000 0.436 169 G N 3.357 112.019 108.800 -0.229 0.000 2.735 169 G HA2 0.646 4.608 3.960 0.003 0.000 0.301 169 G HA3 0.646 4.608 3.960 0.003 0.000 0.301 169 G C -1.664 173.011 174.900 -0.375 0.000 1.279 169 G CA -0.735 44.333 45.100 -0.055 0.000 1.019 169 G HN 0.986 nan 8.290 nan 0.000 0.497 170 V N -2.076 117.831 119.914 -0.012 0.000 2.656 170 V HA 0.690 4.812 4.120 0.003 0.000 0.307 170 V C -1.112 175.154 176.094 0.287 0.000 1.051 170 V CA -1.297 61.029 62.300 0.042 0.000 0.893 170 V CB 1.196 33.062 31.823 0.073 0.000 0.999 170 V HN 0.803 nan 8.190 nan 0.000 0.426 171 Y N 4.987 125.400 120.300 0.189 0.000 2.320 171 Y HA 0.722 5.273 4.550 0.002 0.000 0.334 171 Y C -1.296 174.779 175.900 0.291 0.000 1.055 171 Y CA -0.735 57.550 58.100 0.308 0.000 1.143 171 Y CB 1.552 40.123 38.460 0.185 0.000 1.193 171 Y HN 0.845 nan 8.280 nan 0.000 0.477 172 Y N 4.485 124.653 120.300 -0.219 0.000 2.406 172 Y HA 0.336 4.887 4.550 0.001 0.000 0.340 172 Y C -0.543 175.185 175.900 -0.287 0.000 0.975 172 Y CA -0.898 57.160 58.100 -0.071 0.000 1.056 172 Y CB 1.968 40.474 38.460 0.076 0.000 1.210 172 Y HN 0.613 nan 8.280 nan 0.000 0.448 173 S N 4.251 119.561 115.700 -0.651 0.000 3.530 173 S HA 0.219 4.691 4.470 0.003 0.000 0.279 173 S C 1.118 175.502 174.600 -0.361 0.000 1.280 173 S CA 0.385 58.343 58.200 -0.402 0.000 0.946 173 S CB -0.703 62.359 63.200 -0.229 0.000 1.501 173 S HN 1.064 nan 8.310 nan 0.000 0.498 174 G N 3.030 111.799 108.800 -0.052 0.000 2.403 174 G HA2 -0.023 3.939 3.960 0.003 0.000 0.216 174 G HA3 -0.023 3.939 3.960 0.003 0.000 0.216 174 G C 1.324 176.180 174.900 -0.074 0.000 1.154 174 G CA 0.529 45.642 45.100 0.021 0.000 0.784 174 G HN 0.718 nan 8.290 nan 0.000 0.538 175 G N -0.090 108.668 108.800 -0.070 0.000 2.422 175 G HA2 0.188 4.150 3.960 0.003 0.000 0.218 175 G HA3 0.188 4.150 3.960 0.003 0.000 0.218 175 G C 0.555 175.328 174.900 -0.211 0.000 1.140 175 G CA 0.210 45.249 45.100 -0.102 0.000 0.775 175 G HN 0.374 nan 8.290 nan 0.000 0.545 176 L N 0.051 121.094 121.223 -0.300 0.000 2.381 176 L HA 0.526 4.868 4.340 0.003 0.000 0.268 176 L C -1.617 174.982 176.870 -0.452 0.000 0.997 176 L CA -0.843 53.724 54.840 -0.454 0.000 0.818 176 L CB 2.703 44.313 42.059 -0.748 0.000 1.310 176 L HN -0.125 nan 8.230 nan 0.000 0.416 177 D N 1.770 121.912 120.400 -0.429 0.000 2.365 177 D HA 0.133 4.775 4.640 0.003 0.000 0.235 177 D C -0.004 176.315 176.300 0.033 0.000 1.368 177 D CA -0.350 53.547 54.000 -0.172 0.000 1.001 177 D CB 0.986 41.842 40.800 0.093 0.000 1.364 177 D HN 0.379 nan 8.370 nan 0.000 0.577 178 W N 2.583 123.910 121.300 0.045 0.000 2.848 178 W HA 0.038 4.699 4.660 0.002 0.000 0.241 178 W C 1.597 178.131 176.519 0.025 0.000 1.289 178 W CA -0.145 57.197 57.345 -0.005 0.000 1.396 178 W CB -0.321 29.100 29.460 -0.065 0.000 1.138 178 W HN 0.334 nan 8.180 nan 0.000 0.677 179 R N -0.473 120.181 120.500 0.258 0.000 2.307 179 R HA -0.022 4.319 4.340 0.003 0.000 0.199 179 R C 0.800 176.954 176.300 -0.243 0.000 1.000 179 R CA 0.633 56.734 56.100 0.002 0.000 1.023 179 R CB -0.745 29.544 30.300 -0.018 0.000 0.908 179 R HN 0.200 nan 8.270 nan 0.000 0.473 180 F N -0.295 119.632 119.950 -0.037 0.000 2.682 180 F HA 0.135 4.666 4.527 0.006 0.000 0.308 180 F C 0.976 176.738 175.800 -0.064 0.000 1.093 180 F CA -0.212 57.737 58.000 -0.084 0.000 1.244 180 F CB 0.449 39.338 39.000 -0.185 0.000 1.052 180 F HN -0.198 nan 8.300 nan 0.000 0.573 181 T N -4.078 110.543 114.554 0.113 0.000 2.887 181 T HA 0.514 4.866 4.350 0.003 0.000 0.292 181 T C 0.642 175.344 174.700 0.004 0.000 1.087 181 T CA 0.108 62.239 62.100 0.051 0.000 1.009 181 T CB 2.058 70.958 68.868 0.054 0.000 1.203 181 T HN -0.006 nan 8.240 nan 0.000 0.518 182 T N -3.021 111.514 114.554 -0.032 0.000 2.980 182 T HA 0.305 4.657 4.350 0.003 0.000 0.252 182 T C 0.296 174.941 174.700 -0.091 0.000 0.962 182 T CA -0.055 62.014 62.100 -0.052 0.000 0.932 182 T CB 0.008 68.854 68.868 -0.036 0.000 1.188 182 T HN 0.619 nan 8.240 nan 0.000 0.500 183 E N 3.975 124.117 120.200 -0.096 0.000 2.301 183 E HA 0.470 4.822 4.350 0.003 0.000 0.275 183 E C -2.516 173.947 176.600 -0.228 0.000 1.030 183 E CA -2.488 53.837 56.400 -0.125 0.000 0.852 183 E CB 1.139 30.798 29.700 -0.069 0.000 1.060 183 E HN 0.226 nan 8.360 nan 0.000 0.401 184 P HA 0.189 nan 4.420 nan 0.000 0.278 184 P C -0.484 176.593 177.300 -0.372 0.000 1.258 184 P CA -0.457 62.412 63.100 -0.386 0.000 0.811 184 P CB 0.768 32.264 31.700 -0.341 0.000 1.063 185 I N 2.855 123.165 120.570 -0.433 0.000 2.352 185 I HA 0.181 4.353 4.170 0.003 0.000 0.290 185 I C 1.738 177.445 176.117 -0.683 0.000 1.036 185 I CA 0.106 61.088 61.300 -0.530 0.000 1.336 185 I CB 0.422 38.092 38.000 -0.550 0.000 1.407 185 I HN 0.428 nan 8.210 nan 0.000 0.497 186 R N 4.417 124.545 120.500 -0.619 0.000 2.287 186 R HA 0.207 4.549 4.340 0.003 0.000 0.197 186 R C -0.561 175.235 176.300 -0.839 0.000 0.900 186 R CA 0.326 55.945 56.100 -0.802 0.000 1.052 186 R CB 0.666 30.583 30.300 -0.638 0.000 1.117 186 R HN 0.452 nan 8.270 nan 0.000 0.568 187 Y N -0.947 119.319 120.300 -0.057 0.000 2.553 187 Y HA 0.273 4.825 4.550 0.003 0.000 0.347 187 Y C -1.930 173.987 175.900 0.028 0.000 1.019 187 Y CA -2.640 55.559 58.100 0.164 0.000 1.032 187 Y CB 1.843 40.398 38.460 0.159 0.000 1.284 187 Y HN -0.225 nan 8.280 nan 0.000 0.466 188 P HA -0.187 nan 4.420 nan 0.000 0.216 188 P C 0.712 178.077 177.300 0.108 0.000 1.150 188 P CA 1.777 65.014 63.100 0.228 0.000 0.843 188 P CB 0.385 32.215 31.700 0.216 0.000 0.787 189 E N -0.463 119.827 120.200 0.151 0.000 2.130 189 E HA -0.194 4.158 4.350 0.003 0.000 0.196 189 E C 1.612 178.259 176.600 0.078 0.000 0.998 189 E CA 1.289 57.766 56.400 0.127 0.000 0.806 189 E CB -1.122 28.672 29.700 0.157 0.000 0.738 189 E HN 0.337 nan 8.360 nan 0.000 0.459 190 D N -0.067 120.320 120.400 -0.022 0.000 2.218 190 D HA -0.117 4.525 4.640 0.003 0.000 0.204 190 D C 1.725 177.753 176.300 -0.452 0.000 0.976 190 D CA 0.562 54.356 54.000 -0.343 0.000 0.853 190 D CB -0.158 40.439 40.800 -0.338 0.000 0.939 190 D HN 0.209 nan 8.370 nan 0.000 0.481 191 L N 0.959 122.054 121.223 -0.212 0.000 2.265 191 L HA -0.142 4.200 4.340 0.003 0.000 0.215 191 L C 2.298 179.109 176.870 -0.099 0.000 1.117 191 L CA 0.979 55.734 54.840 -0.141 0.000 0.782 191 L CB -0.362 41.678 42.059 -0.031 0.000 0.914 191 L HN 0.055 nan 8.230 nan 0.000 0.441 192 S N -0.749 114.926 115.700 -0.041 0.000 2.481 192 S HA -0.156 4.316 4.470 0.003 0.000 0.231 192 S C 1.457 176.127 174.600 0.116 0.000 0.996 192 S CA 0.890 59.125 58.200 0.058 0.000 0.942 192 S CB -0.236 63.041 63.200 0.130 0.000 0.768 192 S HN 0.684 nan 8.310 nan 0.000 0.520 193 Y N -0.971 119.323 120.300 -0.010 0.000 2.459 193 Y HA 0.554 5.106 4.550 0.003 0.000 0.271 193 Y C 0.297 176.181 175.900 -0.027 0.000 1.063 193 Y CA -1.110 56.980 58.100 -0.018 0.000 1.216 193 Y CB 0.273 38.726 38.460 -0.011 0.000 1.335 193 Y HN 0.111 nan 8.280 nan 0.000 0.550 194 I N 4.615 124.880 120.570 -0.510 0.000 2.241 194 I HA 0.357 4.529 4.170 0.003 0.000 0.294 194 I C -0.493 175.526 176.117 -0.163 0.000 1.145 194 I CA -0.093 61.026 61.300 -0.301 0.000 1.261 194 I CB -0.153 37.599 38.000 -0.413 0.000 1.475 194 I HN 0.156 nan 8.210 nan 0.000 0.533 195 R N 4.723 125.155 120.500 -0.113 0.000 2.799 195 R HA 0.389 4.731 4.340 0.003 0.000 0.270 195 R C -2.098 174.094 176.300 -0.180 0.000 1.010 195 R CA -1.831 54.178 56.100 -0.152 0.000 0.916 195 R CB 0.955 31.174 30.300 -0.135 0.000 1.228 195 R HN -0.025 nan 8.270 nan 0.000 0.469 196 P HA -0.135 nan 4.420 nan 0.000 0.215 196 P C -0.083 177.118 177.300 -0.165 0.000 1.157 196 P CA 1.356 64.234 63.100 -0.370 0.000 0.874 196 P CB 0.311 31.326 31.700 -1.142 0.000 0.790 197 N N -4.006 114.596 118.700 -0.163 0.000 2.924 197 N HA -0.126 4.616 4.740 0.003 0.000 0.210 197 N C 0.226 175.664 175.510 -0.120 0.000 0.902 197 N CA 1.889 54.878 53.050 -0.102 0.000 1.061 197 N CB -2.265 36.189 38.487 -0.055 0.000 0.985 197 N HN 0.367 nan 8.380 nan 0.000 0.600 198 T N -2.698 111.819 114.554 -0.062 0.000 2.816 198 T HA 0.422 4.774 4.350 0.003 0.000 0.282 198 T C 1.304 175.937 174.700 -0.112 0.000 0.993 198 T CA -0.271 61.798 62.100 -0.051 0.000 0.994 198 T CB 0.635 69.562 68.868 0.099 0.000 1.025 198 T HN 0.113 nan 8.240 nan 0.000 0.529 199 Y N -0.217 120.119 120.300 0.060 0.000 2.220 199 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 199 Y C 2.851 178.778 175.900 0.045 0.000 1.129 199 Y CA 1.461 59.585 58.100 0.040 0.000 1.161 199 Y CB -0.262 38.214 38.460 0.027 0.000 0.997 199 Y HN 0.883 nan 8.280 nan 0.000 0.522 200 E N -0.213 120.117 120.200 0.218 0.000 2.070 200 E HA -0.344 4.008 4.350 0.003 0.000 0.197 200 E C 1.986 178.669 176.600 0.137 0.000 1.004 200 E CA 1.823 58.331 56.400 0.181 0.000 0.805 200 E CB -0.471 29.353 29.700 0.208 0.000 0.744 200 E HN 0.593 nan 8.360 nan 0.000 0.451 201 Y N 0.411 120.682 120.300 -0.049 0.000 2.242 201 Y HA -0.064 4.487 4.550 0.001 0.000 0.291 201 Y C 2.027 177.842 175.900 -0.143 0.000 1.137 201 Y CA 1.413 59.352 58.100 -0.269 0.000 1.181 201 Y CB -0.444 37.636 38.460 -0.634 0.000 0.989 201 Y HN 0.159 nan 8.280 nan 0.000 0.527 202 A N -0.026 122.710 122.820 -0.141 0.000 1.933 202 A HA -0.181 4.141 4.320 0.003 0.000 0.218 202 A C 1.894 179.424 177.584 -0.089 0.000 1.175 202 A CA 2.009 53.940 52.037 -0.177 0.000 0.628 202 A CB -0.725 18.258 19.000 -0.028 0.000 0.814 202 A HN 0.496 nan 8.150 nan 0.000 0.444 203 D N -1.894 118.500 120.400 -0.009 0.000 2.123 203 D HA -0.111 4.531 4.640 0.003 0.000 0.200 203 D C 1.658 177.975 176.300 0.030 0.000 0.976 203 D CA 1.309 55.335 54.000 0.043 0.000 0.831 203 D CB -0.419 40.416 40.800 0.057 0.000 0.974 203 D HN 0.573 nan 8.370 nan 0.000 0.469 204 Y N 1.755 121.945 120.300 -0.184 0.000 2.097 204 Y HA -0.249 4.302 4.550 0.002 0.000 0.282 204 Y C 2.230 177.992 175.900 -0.230 0.000 1.152 204 Y CA 2.070 60.051 58.100 -0.199 0.000 1.136 204 Y CB -0.551 37.825 38.460 -0.140 0.000 0.975 204 Y HN -0.049 nan 8.280 nan 0.000 0.498 205 A N -0.476 122.093 122.820 -0.419 0.000 1.908 205 A HA -0.268 4.054 4.320 0.003 0.000 0.218 205 A C 2.216 179.762 177.584 -0.064 0.000 1.181 205 A CA 1.834 53.626 52.037 -0.408 0.000 0.627 205 A CB -1.696 16.805 19.000 -0.831 0.000 0.818 205 A HN 0.769 nan 8.150 nan 0.000 0.445 206 Y N 0.788 121.097 120.300 0.016 0.000 2.145 206 Y HA -0.177 4.374 4.550 0.002 0.000 0.286 206 Y C 2.191 178.030 175.900 -0.102 0.000 1.145 206 Y CA 2.263 60.433 58.100 0.117 0.000 1.148 206 Y CB -0.206 38.307 38.460 0.088 0.000 0.981 206 Y HN 0.251 nan 8.280 nan 0.000 0.507 207 K N -0.081 120.207 120.400 -0.186 0.000 2.147 207 K HA -0.191 4.130 4.320 0.003 0.000 0.205 207 K C 2.086 178.476 176.600 -0.350 0.000 1.049 207 K CA 1.728 57.758 56.287 -0.429 0.000 0.936 207 K CB -0.198 31.873 32.500 -0.715 0.000 0.722 207 K HN 0.539 nan 8.250 nan 0.000 0.446 208 Q N 0.301 119.913 119.800 -0.314 0.000 2.123 208 Q HA -0.067 4.275 4.340 0.003 0.000 0.199 208 Q C 2.162 178.072 176.000 -0.150 0.000 0.966 208 Q CA 0.933 56.698 55.803 -0.065 0.000 0.845 208 Q CB 0.149 28.853 28.738 -0.057 0.000 0.907 208 Q HN 0.103 nan 8.270 nan 0.000 0.439 209 V N 0.725 120.424 119.914 -0.359 0.000 2.548 209 V HA -0.215 3.907 4.120 0.003 0.000 0.249 209 V C 2.218 178.173 176.094 -0.233 0.000 1.055 209 V CA 1.103 63.217 62.300 -0.310 0.000 1.065 209 V CB -0.334 31.368 31.823 -0.202 0.000 0.681 209 V HN 0.399 nan 8.190 nan 0.000 0.462 210 M N -0.336 119.064 119.600 -0.332 0.000 2.117 210 M HA -0.183 4.299 4.480 0.003 0.000 0.262 210 M C 2.185 178.420 176.300 -0.108 0.000 1.065 210 M CA 1.670 56.775 55.300 -0.325 0.000 1.114 210 M CB -1.007 31.218 32.600 -0.625 0.000 1.361 210 M HN 0.477 nan 8.290 nan 0.000 0.408 211 E N 0.351 120.532 120.200 -0.031 0.000 2.072 211 E HA -0.160 4.192 4.350 0.003 0.000 0.191 211 E C 2.117 178.703 176.600 -0.023 0.000 0.985 211 E CA 0.853 57.309 56.400 0.093 0.000 0.801 211 E CB 0.032 29.945 29.700 0.355 0.000 0.750 211 E HN 0.450 nan 8.360 nan 0.000 0.452 212 L N 0.230 121.394 121.223 -0.098 0.000 2.083 212 L HA -0.173 4.169 4.340 0.003 0.000 0.209 212 L C 2.475 179.341 176.870 -0.006 0.000 1.083 212 L CA 0.602 55.362 54.840 -0.134 0.000 0.752 212 L CB -0.291 41.650 42.059 -0.196 0.000 0.899 212 L HN 0.102 nan 8.230 nan 0.000 0.433 213 V N -0.401 119.520 119.914 0.010 0.000 2.307 213 V HA -0.263 3.858 4.120 0.003 0.000 0.245 213 V C 2.103 178.258 176.094 0.101 0.000 1.045 213 V CA 1.820 64.189 62.300 0.115 0.000 1.024 213 V CB -0.444 31.490 31.823 0.185 0.000 0.651 213 V HN 0.408 nan 8.190 nan 0.000 0.449 214 D N 0.077 120.516 120.400 0.066 0.000 2.117 214 D HA -0.090 4.552 4.640 0.003 0.000 0.198 214 D C 2.114 178.356 176.300 -0.097 0.000 0.982 214 D CA 1.259 55.280 54.000 0.036 0.000 0.828 214 D CB -0.143 40.693 40.800 0.061 0.000 0.967 214 D HN 0.334 nan 8.370 nan 0.000 0.464 215 L N -1.130 119.924 121.223 -0.282 0.000 2.131 215 L HA -0.082 4.259 4.340 0.003 0.000 0.206 215 L C 1.412 177.848 176.870 -0.723 0.000 1.087 215 L CA 0.922 55.383 54.840 -0.633 0.000 0.767 215 L CB -0.109 41.255 42.059 -1.157 0.000 0.917 215 L HN 0.104 nan 8.230 nan 0.000 0.441 216 Y N -2.552 117.780 120.300 0.054 0.000 2.499 216 Y HA 0.279 4.830 4.550 0.002 0.000 0.253 216 Y C 0.403 176.381 175.900 0.130 0.000 1.105 216 Y CA -1.082 57.065 58.100 0.079 0.000 1.240 216 Y CB 0.561 39.094 38.460 0.122 0.000 1.289 216 Y HN -0.196 nan 8.280 nan 0.000 0.534 217 L N 2.559 123.912 121.223 0.216 0.000 3.995 217 L HA -0.194 4.148 4.340 0.003 0.000 0.513 217 L C -2.787 174.312 176.870 0.382 0.000 1.147 217 L CA -0.607 54.384 54.840 0.253 0.000 0.703 217 L CB -1.109 41.005 42.059 0.093 0.000 1.306 217 L HN -0.025 nan 8.230 nan 0.000 0.779 218 P HA 0.112 nan 4.420 nan 0.000 0.270 218 P C 0.459 178.122 177.300 0.606 0.000 1.223 218 P CA -0.100 63.301 63.100 0.501 0.000 0.785 218 P CB 0.500 32.421 31.700 0.368 0.000 0.923 219 D N -0.426 120.284 120.400 0.517 0.000 2.347 219 D HA 0.053 4.695 4.640 0.003 0.000 0.213 219 D C 0.027 176.697 176.300 0.618 0.000 0.985 219 D CA 1.028 55.357 54.000 0.549 0.000 0.879 219 D CB 0.331 41.294 40.800 0.271 0.000 0.919 219 D HN 0.069 nan 8.370 nan 0.000 0.526 220 V N 1.308 121.527 119.914 0.509 0.000 2.817 220 V HA 0.250 4.372 4.120 0.003 0.000 0.303 220 V C -0.546 175.755 176.094 0.344 0.000 1.151 220 V CA -0.738 61.842 62.300 0.466 0.000 0.929 220 V CB 2.794 34.933 31.823 0.526 0.000 1.030 220 V HN -0.117 nan 8.190 nan 0.000 0.427 221 L N 3.536 124.911 121.223 0.253 0.000 2.277 221 L HA 0.435 4.777 4.340 0.003 0.000 0.284 221 L C -1.106 175.990 176.870 0.376 0.000 1.028 221 L CA -0.052 54.923 54.840 0.225 0.000 0.835 221 L CB 1.165 43.255 42.059 0.053 0.000 1.215 221 L HN 0.744 nan 8.230 nan 0.000 0.425 222 W N 4.995 126.390 121.300 0.159 0.000 2.298 222 W HA 0.292 4.953 4.660 0.002 0.000 0.327 222 W C 0.312 176.699 176.519 -0.219 0.000 0.988 222 W CA -0.335 57.056 57.345 0.077 0.000 1.448 222 W CB 1.052 30.670 29.460 0.264 0.000 1.243 222 W HN 0.432 nan 8.180 nan 0.000 0.388 223 N N 3.094 121.457 118.700 -0.561 0.000 2.515 223 N HA 0.169 4.911 4.740 0.003 0.000 0.279 223 N C -1.111 174.080 175.510 -0.531 0.000 1.164 223 N CA 0.289 52.877 53.050 -0.771 0.000 0.982 223 N CB 0.965 38.407 38.487 -1.743 0.000 1.170 223 N HN 0.285 nan 8.380 nan 0.000 0.474 224 D N 1.592 121.791 120.400 -0.335 0.000 2.527 224 D HA 0.370 5.012 4.640 0.003 0.000 0.233 224 D C -0.207 176.074 176.300 -0.032 0.000 1.063 224 D CA -0.126 53.829 54.000 -0.074 0.000 0.880 224 D CB 0.846 41.771 40.800 0.209 0.000 1.457 224 D HN 0.500 nan 8.370 nan 0.000 0.475 225 M N 0.950 120.573 119.600 0.038 0.000 2.818 225 M HA -0.117 4.365 4.480 0.003 0.000 0.204 225 M C 0.537 176.846 176.300 0.015 0.000 0.552 225 M CA 1.155 56.476 55.300 0.034 0.000 0.687 225 M CB -2.450 30.138 32.600 -0.020 0.000 2.512 225 M HN 0.855 nan 8.290 nan 0.000 0.563 226 G N -0.466 108.344 108.800 0.017 0.000 2.829 226 G HA2 -0.184 3.778 3.960 0.003 0.000 0.628 226 G HA3 -0.184 3.778 3.960 0.003 0.000 0.628 226 G C -0.784 174.246 174.900 0.216 0.000 1.412 226 G CA -0.140 45.022 45.100 0.103 0.000 0.864 226 G HN 0.700 nan 8.290 nan 0.000 0.544 227 W N 1.639 122.995 121.300 0.093 0.000 2.666 227 W HA 0.546 5.208 4.660 0.004 0.000 0.334 227 W C -1.964 174.632 176.519 0.129 0.000 1.051 227 W CA -1.934 55.504 57.345 0.156 0.000 1.224 227 W CB 2.173 31.792 29.460 0.265 0.000 1.405 227 W HN 0.592 nan 8.180 nan 0.000 0.513 228 P HA -0.125 nan 4.420 nan 0.000 0.258 228 P C 0.476 177.822 177.300 0.076 0.000 1.172 228 P CA 0.833 63.871 63.100 -0.103 0.000 0.762 228 P CB 0.876 32.459 31.700 -0.196 0.000 0.764 229 E N 3.859 124.102 120.200 0.072 0.000 2.065 229 E HA -0.242 4.110 4.350 0.003 0.000 0.201 229 E C 1.552 178.214 176.600 0.103 0.000 1.016 229 E CA 1.925 58.384 56.400 0.099 0.000 0.818 229 E CB -0.341 29.387 29.700 0.047 0.000 0.749 229 E HN 0.424 nan 8.360 nan 0.000 0.453 230 K N -1.522 118.894 120.400 0.026 0.000 2.280 230 K HA -0.059 4.263 4.320 0.003 0.000 0.202 230 K C 1.718 178.390 176.600 0.120 0.000 1.047 230 K CA 1.042 57.345 56.287 0.027 0.000 0.942 230 K CB -0.070 32.334 32.500 -0.161 0.000 0.739 230 K HN 0.227 nan 8.250 nan 0.000 0.457 231 G N 0.209 109.120 108.800 0.185 0.000 3.126 231 G HA2 -0.043 3.919 3.960 0.003 0.000 0.224 231 G HA3 -0.043 3.919 3.960 0.003 0.000 0.224 231 G C 0.862 176.050 174.900 0.479 0.000 1.142 231 G CA -0.263 45.040 45.100 0.339 0.000 0.759 231 G HN 0.101 nan 8.290 nan 0.000 0.550 232 K N 0.612 121.266 120.400 0.424 0.000 2.074 232 K HA -0.103 4.219 4.320 0.003 0.000 0.209 232 K C 2.122 178.843 176.600 0.201 0.000 1.048 232 K CA 1.135 57.613 56.287 0.318 0.000 0.926 232 K CB 0.045 32.708 32.500 0.271 0.000 0.713 232 K HN 0.102 nan 8.250 nan 0.000 0.444 233 E N 1.074 121.388 120.200 0.190 0.000 2.204 233 E HA -0.168 4.184 4.350 0.003 0.000 0.195 233 E C 1.478 178.117 176.600 0.065 0.000 0.990 233 E CA 1.011 57.498 56.400 0.145 0.000 0.821 233 E CB -0.177 29.605 29.700 0.137 0.000 0.750 233 E HN 0.301 nan 8.360 nan 0.000 0.477 234 D N 0.612 121.042 120.400 0.051 0.000 2.182 234 D HA -0.140 4.502 4.640 0.003 0.000 0.201 234 D C 2.056 178.291 176.300 -0.107 0.000 0.986 234 D CA 0.482 54.483 54.000 0.002 0.000 0.847 234 D CB -0.255 40.493 40.800 -0.086 0.000 0.942 234 D HN 0.234 nan 8.370 nan 0.000 0.467 235 L N 0.573 121.585 121.223 -0.353 0.000 2.187 235 L HA -0.159 4.183 4.340 0.003 0.000 0.213 235 L C 2.242 178.551 176.870 -0.934 0.000 1.100 235 L CA 1.006 55.314 54.840 -0.886 0.000 0.765 235 L CB -0.342 41.041 42.059 -1.126 0.000 0.904 235 L HN 0.032 nan 8.230 nan 0.000 0.437 236 K N -0.533 119.385 120.400 -0.803 0.000 2.097 236 K HA -0.165 4.157 4.320 0.003 0.000 0.205 236 K C 2.012 178.162 176.600 -0.750 0.000 1.050 236 K CA 1.453 57.090 56.287 -1.083 0.000 0.938 236 K CB -0.219 31.444 32.500 -1.396 0.000 0.718 236 K HN 0.257 nan 8.250 nan 0.000 0.442 237 Y N 1.055 121.154 120.300 -0.335 0.000 2.243 237 Y HA -0.085 4.467 4.550 0.004 0.000 0.293 237 Y C 2.276 178.128 175.900 -0.079 0.000 1.124 237 Y CA 0.634 58.638 58.100 -0.160 0.000 1.159 237 Y CB -0.257 38.132 38.460 -0.118 0.000 1.008 237 Y HN -0.028 nan 8.280 nan 0.000 0.527 238 L N -0.912 120.306 121.223 -0.009 0.000 2.046 238 L HA -0.209 4.133 4.340 0.003 0.000 0.208 238 L C 2.039 178.911 176.870 0.003 0.000 1.077 238 L CA 1.549 56.358 54.840 -0.051 0.000 0.747 238 L CB -0.405 41.524 42.059 -0.216 0.000 0.896 238 L HN 0.234 nan 8.230 nan 0.000 0.432 239 F N -0.327 119.416 119.950 -0.346 0.000 2.186 239 F HA -0.202 4.327 4.527 0.003 0.000 0.299 239 F C 2.642 178.185 175.800 -0.428 0.000 1.090 239 F CA 0.309 57.995 58.000 -0.524 0.000 1.307 239 F CB -0.367 38.318 39.000 -0.525 0.000 1.019 239 F HN 0.246 nan 8.300 nan 0.000 0.489 240 A N -0.231 122.573 122.820 -0.028 0.000 1.898 240 A HA -0.261 4.061 4.320 0.003 0.000 0.216 240 A C 1.885 179.537 177.584 0.114 0.000 1.181 240 A CA 1.321 53.381 52.037 0.038 0.000 0.620 240 A CB -1.330 17.671 19.000 0.001 0.000 0.819 240 A HN 0.506 nan 8.150 nan 0.000 0.442 241 Y N -1.106 119.198 120.300 0.007 0.000 2.097 241 Y HA -0.305 4.247 4.550 0.004 0.000 0.282 241 Y C 2.243 178.174 175.900 0.051 0.000 1.152 241 Y CA 2.138 60.264 58.100 0.042 0.000 1.136 241 Y CB -0.711 37.776 38.460 0.044 0.000 0.975 241 Y HN 0.459 nan 8.280 nan 0.000 0.498 242 Y N -0.779 119.520 120.300 -0.002 0.000 2.070 242 Y HA -0.384 4.168 4.550 0.004 0.000 0.280 242 Y C 2.084 177.901 175.900 -0.139 0.000 1.148 242 Y CA 2.088 60.107 58.100 -0.135 0.000 1.125 242 Y CB -0.817 37.482 38.460 -0.269 0.000 0.975 242 Y HN 0.150 nan 8.280 nan 0.000 0.492 243 Y N 0.730 120.808 120.300 -0.370 0.000 2.333 243 Y HA -0.210 4.343 4.550 0.004 0.000 0.290 243 Y C 2.227 178.040 175.900 -0.144 0.000 1.144 243 Y CA 1.173 58.964 58.100 -0.515 0.000 1.228 243 Y CB -0.870 37.054 38.460 -0.893 0.000 0.985 243 Y HN 0.310 nan 8.280 nan 0.000 0.542 244 N N -0.077 118.682 118.700 0.098 0.000 2.409 244 N HA -0.083 4.659 4.740 0.003 0.000 0.179 244 N C 1.540 177.053 175.510 0.005 0.000 1.032 244 N CA 0.893 54.013 53.050 0.117 0.000 0.898 244 N CB -0.061 38.480 38.487 0.089 0.000 0.971 244 N HN 0.365 nan 8.380 nan 0.000 0.441 245 K N -0.890 119.459 120.400 -0.085 0.000 2.211 245 K HA 0.005 4.327 4.320 0.003 0.000 0.201 245 K C 0.066 176.676 176.600 0.018 0.000 1.052 245 K CA 0.574 56.806 56.287 -0.091 0.000 0.973 245 K CB 0.268 32.664 32.500 -0.174 0.000 0.766 245 K HN 0.059 nan 8.250 nan 0.000 0.466 246 H N -0.248 118.728 119.070 -0.156 0.000 2.538 246 H HA 0.220 4.778 4.556 0.003 0.000 0.239 246 H C -2.589 172.681 175.328 -0.097 0.000 1.401 246 H CA -2.689 53.276 56.048 -0.138 0.000 1.499 246 H CB 0.926 30.569 29.762 -0.198 0.000 1.624 246 H HN -0.116 nan 8.280 nan 0.000 0.524 247 P HA -0.146 nan 4.420 nan 0.000 0.216 247 P C 0.975 178.342 177.300 0.112 0.000 1.150 247 P CA 1.100 64.295 63.100 0.158 0.000 0.843 247 P CB 0.553 32.384 31.700 0.218 0.000 0.787 248 E N -0.394 119.828 120.200 0.037 0.000 2.494 248 E HA 0.116 4.468 4.350 0.003 0.000 0.193 248 E C 1.257 177.820 176.600 -0.062 0.000 1.074 248 E CA 0.125 56.584 56.400 0.098 0.000 0.867 248 E CB -0.681 29.209 29.700 0.316 0.000 0.924 248 E HN 0.186 nan 8.360 nan 0.000 0.502 249 G N 0.982 109.414 108.800 -0.613 0.000 2.634 249 G HA2 0.291 4.253 3.960 0.003 0.000 0.255 249 G HA3 0.291 4.253 3.960 0.003 0.000 0.255 249 G C -0.015 175.001 174.900 0.194 0.000 1.205 249 G CA -0.071 44.804 45.100 -0.374 0.000 0.884 249 G HN 0.170 nan 8.290 nan 0.000 0.549 250 S N -1.921 114.021 115.700 0.404 0.000 2.618 250 S HA 0.745 5.217 4.470 0.003 0.000 0.277 250 S C -1.279 173.490 174.600 0.281 0.000 1.138 250 S CA -0.829 57.569 58.200 0.330 0.000 0.844 250 S CB 2.251 65.507 63.200 0.094 0.000 1.127 250 S HN 0.792 nan 8.310 nan 0.000 0.474 251 V N 2.453 122.400 119.914 0.055 0.000 2.841 251 V HA 0.516 4.637 4.120 0.003 0.000 0.310 251 V C -0.590 175.265 176.094 -0.398 0.000 1.090 251 V CA -0.777 61.456 62.300 -0.111 0.000 0.930 251 V CB 2.131 33.629 31.823 -0.542 0.000 1.014 251 V HN 1.133 nan 8.190 nan 0.000 0.425 252 N N 3.021 121.465 118.700 -0.427 0.000 2.443 252 N HA 0.180 4.922 4.740 0.003 0.000 0.294 252 N C 0.115 175.407 175.510 -0.363 0.000 1.289 252 N CA 0.021 52.450 53.050 -1.035 0.000 0.966 252 N CB 0.339 38.070 38.487 -1.260 0.000 1.122 252 N HN 0.690 nan 8.380 nan 0.000 0.569 253 D N -2.230 117.860 120.400 -0.517 0.000 2.463 253 D HA 0.093 4.735 4.640 0.003 0.000 0.224 253 D C -0.086 176.057 176.300 -0.263 0.000 1.174 253 D CA -0.166 53.634 54.000 -0.334 0.000 0.829 253 D CB -0.219 40.118 40.800 -0.772 0.000 0.993 253 D HN 0.480 nan 8.370 nan 0.000 0.497 254 R N 0.036 120.296 120.500 -0.400 0.000 2.694 254 R HA 0.221 4.563 4.340 0.003 0.000 0.334 254 R C -0.079 176.074 176.300 -0.246 0.000 1.143 254 R CA -0.285 55.607 56.100 -0.347 0.000 1.073 254 R CB -0.122 29.895 30.300 -0.471 0.000 1.366 254 R HN 0.174 nan 8.270 nan 0.000 0.577 255 W N -0.282 121.029 121.300 0.019 0.000 3.013 255 W HA 0.248 4.909 4.660 0.002 0.000 0.280 255 W C 1.332 177.925 176.519 0.123 0.000 1.249 255 W CA 0.328 57.748 57.345 0.125 0.000 1.577 255 W CB 0.483 30.013 29.460 0.118 0.000 1.057 255 W HN 0.301 nan 8.180 nan 0.000 0.613 256 G N 1.422 110.370 108.800 0.247 0.000 2.221 256 G HA2 -0.140 3.822 3.960 0.003 0.000 0.265 256 G HA3 -0.140 3.822 3.960 0.003 0.000 0.265 256 G C -0.157 174.798 174.900 0.090 0.000 1.041 256 G CA 0.336 45.523 45.100 0.145 0.000 0.807 256 G HN 0.527 nan 8.290 nan 0.000 0.502 257 V N -4.933 115.010 119.914 0.049 0.000 3.141 257 V HA 0.875 4.997 4.120 0.003 0.000 0.312 257 V C -0.688 175.206 176.094 -0.333 0.000 1.157 257 V CA -1.318 60.842 62.300 -0.234 0.000 1.041 257 V CB 1.267 32.867 31.823 -0.371 0.000 1.071 257 V HN -0.045 nan 8.190 nan 0.000 0.441 258 P HA -0.100 nan 4.420 nan 0.000 0.216 258 P C 0.260 177.393 177.300 -0.277 0.000 1.153 258 P CA 1.646 64.427 63.100 -0.530 0.000 0.858 258 P CB -0.145 31.056 31.700 -0.831 0.000 0.789 259 H N -0.671 118.211 119.070 -0.313 0.000 2.505 259 H HA 0.367 4.925 4.556 0.003 0.000 0.351 259 H C -0.477 174.847 175.328 -0.008 0.000 1.151 259 H CA -0.363 55.614 56.048 -0.118 0.000 1.339 259 H CB 0.359 30.255 29.762 0.223 0.000 1.483 259 H HN 0.084 nan 8.280 nan 0.000 0.558 260 W N 3.494 124.254 121.300 -0.899 0.000 3.319 260 W HA 0.199 4.861 4.660 0.003 0.000 0.300 260 W C -1.314 174.794 176.519 -0.685 0.000 1.244 260 W CA -0.591 56.358 57.345 -0.660 0.000 1.193 260 W CB 0.600 29.844 29.460 -0.360 0.000 1.359 260 W HN 0.455 nan 8.180 nan 0.000 0.568 261 D N 1.168 121.491 120.400 -0.128 0.000 2.338 261 D HA 0.118 4.760 4.640 0.003 0.000 0.208 261 D C 0.147 176.670 176.300 0.371 0.000 0.997 261 D CA 1.267 55.273 54.000 0.010 0.000 0.880 261 D CB 0.845 41.685 40.800 0.066 0.000 0.980 261 D HN 0.240 nan 8.370 nan 0.000 0.509 262 F N -0.621 119.530 119.950 0.335 0.000 2.641 262 F HA 0.517 5.046 4.527 0.003 0.000 0.308 262 F C -0.658 175.144 175.800 0.003 0.000 1.105 262 F CA -1.391 56.767 58.000 0.264 0.000 0.964 262 F CB 1.178 40.248 39.000 0.115 0.000 1.294 262 F HN -0.507 nan 8.300 nan 0.000 0.442 263 K N 0.811 121.232 120.400 0.035 0.000 2.109 263 K HA 0.742 5.064 4.320 0.003 0.000 0.243 263 K C -0.516 176.241 176.600 0.262 0.000 1.006 263 K CA -0.691 55.452 56.287 -0.241 0.000 0.917 263 K CB 1.790 33.974 32.500 -0.528 0.000 1.081 263 K HN 0.899 nan 8.250 nan 0.000 0.468 264 T N -2.518 112.121 114.554 0.141 0.000 2.906 264 T HA 0.765 5.117 4.350 0.003 0.000 0.295 264 T C -1.073 173.846 174.700 0.366 0.000 1.075 264 T CA -1.039 61.274 62.100 0.355 0.000 1.005 264 T CB 1.890 70.898 68.868 0.233 0.000 1.136 264 T HN 0.601 nan 8.240 nan 0.000 0.498 265 A N 1.116 124.256 122.820 0.534 0.000 2.449 265 A HA 0.805 5.127 4.320 0.003 0.000 0.302 265 A C -0.889 177.041 177.584 0.576 0.000 1.048 265 A CA -0.827 51.528 52.037 0.530 0.000 0.708 265 A CB 1.729 21.095 19.000 0.611 0.000 1.274 265 A HN 1.014 nan 8.150 nan 0.000 0.410 266 E N 1.738 122.242 120.200 0.506 0.000 2.244 266 E HA 0.565 4.917 4.350 0.003 0.000 0.260 266 E C -0.712 176.202 176.600 0.523 0.000 0.884 266 E CA -0.462 56.204 56.400 0.445 0.000 0.777 266 E CB 0.638 30.641 29.700 0.505 0.000 1.197 266 E HN 0.661 nan 8.360 nan 0.000 0.416 267 Y N 1.281 121.775 120.300 0.323 0.000 2.854 267 Y HA -0.492 4.060 4.550 0.003 0.000 0.466 267 Y C 1.652 177.695 175.900 0.239 0.000 1.170 267 Y CA 1.841 60.098 58.100 0.262 0.000 2.593 267 Y CB -0.994 37.563 38.460 0.161 0.000 1.203 267 Y HN 0.746 nan 8.280 nan 0.000 0.629 268 H N -0.511 118.828 119.070 0.448 0.000 2.524 268 H HA 0.100 4.658 4.556 0.003 0.000 0.282 268 H C 0.305 175.794 175.328 0.269 0.000 1.016 268 H CA 1.117 57.329 56.048 0.274 0.000 1.270 268 H CB -0.428 29.422 29.762 0.147 0.000 1.394 268 H HN 0.060 nan 8.280 nan 0.000 0.568 269 V N 3.724 123.856 119.914 0.364 0.000 2.421 269 V HA -0.059 4.063 4.120 0.003 0.000 0.271 269 V C 0.480 176.734 176.094 0.267 0.000 1.031 269 V CA 0.005 62.463 62.300 0.264 0.000 1.032 269 V CB -0.025 31.927 31.823 0.214 0.000 1.009 269 V HN 0.559 nan 8.190 nan 0.000 0.477 270 N N 2.488 121.296 118.700 0.181 0.000 2.829 270 N HA -0.231 4.511 4.740 0.003 0.000 0.250 270 N C -0.364 175.171 175.510 0.043 0.000 1.090 270 N CA 0.671 53.781 53.050 0.101 0.000 0.781 270 N CB -1.465 37.078 38.487 0.093 0.000 1.124 270 N HN 0.768 nan 8.380 nan 0.000 0.559 271 Y N 3.094 123.404 120.300 0.017 0.000 2.436 271 Y HA 0.257 4.809 4.550 0.003 0.000 0.336 271 Y C -1.482 174.271 175.900 -0.245 0.000 1.049 271 Y CA -1.177 56.861 58.100 -0.104 0.000 1.294 271 Y CB 0.677 39.108 38.460 -0.049 0.000 1.179 271 Y HN 0.043 nan 8.280 nan 0.000 0.520 272 P HA 0.165 nan 4.420 nan 0.000 0.279 272 P C 0.175 177.332 177.300 -0.238 0.000 1.239 272 P CA -0.153 62.603 63.100 -0.573 0.000 0.789 272 P CB 1.669 32.785 31.700 -0.974 0.000 0.933 273 G N 1.002 109.737 108.800 -0.108 0.000 2.662 273 G HA2 0.004 3.966 3.960 0.003 0.000 0.212 273 G HA3 0.004 3.966 3.960 0.003 0.000 0.212 273 G C 0.258 175.138 174.900 -0.033 0.000 1.141 273 G CA 0.374 45.467 45.100 -0.012 0.000 0.797 273 G HN 0.588 nan 8.290 nan 0.000 0.531 274 D N -1.477 118.868 120.400 -0.091 0.000 2.744 274 D HA 0.325 4.967 4.640 0.003 0.000 0.304 274 D C -0.295 175.938 176.300 -0.111 0.000 1.179 274 D CA -0.852 53.108 54.000 -0.066 0.000 1.024 274 D CB 0.624 41.392 40.800 -0.053 0.000 1.453 274 D HN -0.125 nan 8.370 nan 0.000 0.529 275 L N 1.888 123.074 121.223 -0.063 0.000 2.601 275 L HA 0.154 4.496 4.340 0.003 0.000 0.277 275 L C -1.016 175.749 176.870 -0.175 0.000 1.219 275 L CA -0.553 54.246 54.840 -0.068 0.000 0.915 275 L CB 0.318 42.362 42.059 -0.025 0.000 1.160 275 L HN 0.416 nan 8.230 nan 0.000 0.494 276 P HA 0.068 nan 4.420 nan 0.000 0.239 276 P C 0.892 177.884 177.300 -0.513 0.000 1.188 276 P CA 1.003 63.774 63.100 -0.549 0.000 0.794 276 P CB 0.851 31.921 31.700 -1.049 0.000 0.937 277 G N -0.265 108.347 108.800 -0.313 0.000 2.176 277 G HA2 -0.200 3.762 3.960 0.003 0.000 0.232 277 G HA3 -0.200 3.762 3.960 0.003 0.000 0.232 277 G C -0.144 174.779 174.900 0.038 0.000 0.986 277 G CA 0.213 45.252 45.100 -0.103 0.000 0.643 277 G HN 0.546 nan 8.290 nan 0.000 0.522 278 Y N -2.331 118.083 120.300 0.190 0.000 2.638 278 Y HA 0.836 5.388 4.550 0.003 0.000 0.335 278 Y C -0.367 175.752 175.900 0.366 0.000 1.155 278 Y CA -2.420 55.845 58.100 0.275 0.000 1.046 278 Y CB 0.491 39.165 38.460 0.356 0.000 1.303 278 Y HN 0.093 nan 8.280 nan 0.000 0.460 279 K N 3.026 123.792 120.400 0.610 0.000 2.298 279 K HA 0.383 4.705 4.320 0.003 0.000 0.280 279 K C -1.026 176.016 176.600 0.736 0.000 1.032 279 K CA -0.369 56.234 56.287 0.526 0.000 0.958 279 K CB 0.224 32.967 32.500 0.406 0.000 0.978 279 K HN 0.811 nan 8.250 nan 0.000 0.472 280 W N 2.078 123.602 121.300 0.373 0.000 3.018 280 W HA 0.598 5.260 4.660 0.003 0.000 0.352 280 W C -1.432 175.271 176.519 0.307 0.000 1.230 280 W CA -0.810 56.760 57.345 0.376 0.000 1.162 280 W CB 0.642 30.283 29.460 0.301 0.000 1.483 280 W HN 0.626 nan 8.180 nan 0.000 0.584 281 E N 1.245 121.586 120.200 0.235 0.000 2.321 281 E HA 0.381 4.733 4.350 0.003 0.000 0.281 281 E C -2.300 174.499 176.600 0.331 0.000 0.910 281 E CA -0.594 55.827 56.400 0.036 0.000 0.770 281 E CB 2.675 32.527 29.700 0.253 0.000 1.225 281 E HN 0.295 nan 8.360 nan 0.000 0.417 282 F N 3.026 122.966 119.950 -0.016 0.000 2.394 282 F HA 0.536 5.065 4.527 0.004 0.000 0.340 282 F C -0.501 175.431 175.800 0.220 0.000 1.105 282 F CA 0.006 58.164 58.000 0.264 0.000 1.124 282 F CB 1.836 41.007 39.000 0.285 0.000 1.145 282 F HN 0.296 nan 8.300 nan 0.000 0.505 283 T N 6.404 120.749 114.554 -0.349 0.000 2.893 283 T HA 0.784 5.136 4.350 0.003 0.000 0.293 283 T C -1.256 173.042 174.700 -0.670 0.000 1.027 283 T CA -0.638 61.280 62.100 -0.303 0.000 0.988 283 T CB 0.933 69.933 68.868 0.221 0.000 1.043 283 T HN 0.971 nan 8.240 nan 0.000 0.461 284 R N 1.400 121.551 120.500 -0.581 0.000 2.728 284 R HA 0.676 5.018 4.340 0.003 0.000 0.274 284 R C -0.316 175.513 176.300 -0.784 0.000 1.032 284 R CA -1.260 54.234 56.100 -1.010 0.000 0.866 284 R CB 0.292 29.767 30.300 -1.375 0.000 1.263 284 R HN 0.757 nan 8.270 nan 0.000 0.475 285 G N 0.336 108.567 108.800 -0.949 0.000 2.528 285 G HA2 0.394 4.356 3.960 0.003 0.000 0.289 285 G HA3 0.394 4.356 3.960 0.003 0.000 0.289 285 G C 0.555 175.279 174.900 -0.294 0.000 1.192 285 G CA -1.075 43.649 45.100 -0.626 0.000 0.921 285 G HN 0.555 nan 8.290 nan 0.000 0.512 286 I N 0.381 120.842 120.570 -0.182 0.000 2.546 286 I HA 0.061 4.233 4.170 0.003 0.000 0.255 286 I C 1.913 177.996 176.117 -0.056 0.000 1.163 286 I CA 1.064 62.304 61.300 -0.099 0.000 1.457 286 I CB -0.141 37.821 38.000 -0.064 0.000 1.092 286 I HN 0.515 nan 8.210 nan 0.000 0.434 287 G N -0.089 108.676 108.800 -0.059 0.000 3.039 287 G HA2 0.452 4.414 3.960 0.003 0.000 0.159 287 G HA3 0.452 4.414 3.960 0.003 0.000 0.159 287 G C 0.375 175.293 174.900 0.030 0.000 1.284 287 G CA -0.502 44.595 45.100 -0.006 0.000 0.996 287 G HN 0.061 nan 8.290 nan 0.000 0.592 288 L N 0.120 121.337 121.223 -0.009 0.000 2.567 288 L HA 0.276 4.618 4.340 0.003 0.000 0.225 288 L C 1.334 178.189 176.870 -0.024 0.000 1.119 288 L CA 0.237 55.060 54.840 -0.028 0.000 0.871 288 L CB 0.288 42.283 42.059 -0.107 0.000 1.036 288 L HN 0.313 nan 8.230 nan 0.000 0.459 289 S N -1.577 114.058 115.700 -0.108 0.000 2.704 289 S HA 0.518 4.990 4.470 0.003 0.000 0.305 289 S C 0.319 174.689 174.600 -0.383 0.000 1.107 289 S CA -0.548 57.578 58.200 -0.124 0.000 0.993 289 S CB 1.239 64.374 63.200 -0.109 0.000 1.110 289 S HN 0.065 nan 8.310 nan 0.000 0.534 290 F N 1.227 120.924 119.950 -0.421 0.000 2.419 290 F HA 0.360 4.889 4.527 0.004 0.000 0.283 290 F C 1.855 177.475 175.800 -0.300 0.000 1.044 290 F CA 0.364 58.027 58.000 -0.562 0.000 1.376 290 F CB -0.687 37.566 39.000 -1.245 0.000 1.131 290 F HN 0.692 nan 8.300 nan 0.000 0.585 291 G N -0.692 108.077 108.800 -0.051 0.000 2.544 291 G HA2 0.045 4.007 3.960 0.003 0.000 0.242 291 G HA3 0.045 4.007 3.960 0.003 0.000 0.242 291 G C -1.124 173.863 174.900 0.146 0.000 1.247 291 G CA -0.286 44.884 45.100 0.116 0.000 0.840 291 G HN 0.174 nan 8.290 nan 0.000 0.578 292 Y N 1.718 122.086 120.300 0.113 0.000 2.717 292 Y HA 0.128 4.680 4.550 0.003 0.000 0.330 292 Y C 0.075 175.992 175.900 0.028 0.000 1.217 292 Y CA -0.414 57.718 58.100 0.054 0.000 1.506 292 Y CB 0.516 39.026 38.460 0.085 0.000 1.268 292 Y HN 0.439 nan 8.280 nan 0.000 0.561 293 N N 5.658 124.054 118.700 -0.508 0.000 2.483 293 N HA 0.197 4.939 4.740 0.003 0.000 0.267 293 N C 0.537 175.530 175.510 -0.860 0.000 0.998 293 N CA -0.794 51.877 53.050 -0.632 0.000 0.918 293 N CB 0.847 39.088 38.487 -0.411 0.000 1.215 293 N HN 0.815 nan 8.380 nan 0.000 0.500 294 R N 2.467 122.415 120.500 -0.921 0.000 2.189 294 R HA 0.003 4.345 4.340 0.003 0.000 0.223 294 R C -0.128 176.005 176.300 -0.278 0.000 1.092 294 R CA 0.853 56.649 56.100 -0.507 0.000 0.989 294 R CB -0.185 30.006 30.300 -0.183 0.000 0.876 294 R HN 0.294 nan 8.270 nan 0.000 0.457 295 N N 1.192 119.645 118.700 -0.411 0.000 2.515 295 N HA -0.009 4.733 4.740 0.003 0.000 0.185 295 N C -0.392 174.920 175.510 -0.330 0.000 1.109 295 N CA 0.557 53.380 53.050 -0.377 0.000 0.903 295 N CB 0.153 38.262 38.487 -0.630 0.000 0.969 295 N HN 0.470 nan 8.380 nan 0.000 0.450 296 E N -0.464 119.558 120.200 -0.297 0.000 2.266 296 E HA 0.522 4.874 4.350 0.003 0.000 0.277 296 E C 0.371 177.023 176.600 0.088 0.000 1.018 296 E CA -0.558 55.733 56.400 -0.182 0.000 0.840 296 E CB 1.405 30.992 29.700 -0.188 0.000 1.082 296 E HN 0.146 nan 8.360 nan 0.000 0.395 297 G N 1.720 110.738 108.800 0.363 0.000 3.108 297 G HA2 0.289 4.251 3.960 0.003 0.000 0.268 297 G HA3 0.289 4.251 3.960 0.003 0.000 0.268 297 G C -1.982 172.968 174.900 0.085 0.000 1.361 297 G CA -1.080 44.109 45.100 0.148 0.000 1.047 297 G HN 0.287 nan 8.290 nan 0.000 0.540 298 P HA -0.053 nan 4.420 nan 0.000 0.220 298 P C 0.930 178.181 177.300 -0.081 0.000 1.148 298 P CA 1.101 64.187 63.100 -0.024 0.000 0.803 298 P CB 0.243 31.926 31.700 -0.028 0.000 0.782 299 E N -0.461 119.629 120.200 -0.184 0.000 2.209 299 E HA -0.196 4.156 4.350 0.003 0.000 0.196 299 E C 1.462 177.866 176.600 -0.327 0.000 0.993 299 E CA 1.291 57.509 56.400 -0.302 0.000 0.819 299 E CB -1.307 28.092 29.700 -0.501 0.000 0.745 299 E HN 0.584 nan 8.360 nan 0.000 0.477 300 H N -1.167 117.877 119.070 -0.044 0.000 2.553 300 H HA 0.283 4.841 4.556 0.004 0.000 0.265 300 H C 0.295 175.602 175.328 -0.035 0.000 0.964 300 H CA -0.023 55.996 56.048 -0.047 0.000 1.156 300 H CB 0.155 29.873 29.762 -0.073 0.000 1.411 300 H HN 0.060 nan 8.280 nan 0.000 0.558 301 M N 0.723 120.354 119.600 0.052 0.000 2.598 301 M HA 0.304 4.786 4.480 0.003 0.000 0.317 301 M C -0.502 175.790 176.300 -0.013 0.000 1.201 301 M CA -0.759 54.551 55.300 0.017 0.000 0.971 301 M CB 2.182 34.785 32.600 0.006 0.000 1.657 301 M HN -0.010 nan 8.290 nan 0.000 0.470 302 L N 1.094 122.301 121.223 -0.027 0.000 2.439 302 L HA 0.248 4.590 4.340 0.003 0.000 0.269 302 L C 0.572 177.395 176.870 -0.079 0.000 1.179 302 L CA -0.343 54.464 54.840 -0.056 0.000 0.828 302 L CB 0.959 42.976 42.059 -0.070 0.000 1.106 302 L HN 0.826 nan 8.230 nan 0.000 0.467 303 S N 0.897 116.532 115.700 -0.108 0.000 2.693 303 S HA 0.271 4.743 4.470 0.003 0.000 0.276 303 S C 1.090 175.585 174.600 -0.174 0.000 1.192 303 S CA -0.990 57.136 58.200 -0.123 0.000 0.994 303 S CB 1.667 64.788 63.200 -0.131 0.000 1.012 303 S HN 0.318 nan 8.310 nan 0.000 0.550 304 V N 1.598 121.414 119.914 -0.163 0.000 2.252 304 V HA -0.216 3.906 4.120 0.003 0.000 0.249 304 V C 2.629 178.520 176.094 -0.338 0.000 1.056 304 V CA 2.527 64.710 62.300 -0.196 0.000 1.022 304 V CB -1.380 30.366 31.823 -0.128 0.000 0.641 304 V HN 0.881 nan 8.190 nan 0.000 0.445 305 E N 0.018 119.983 120.200 -0.392 0.000 2.070 305 E HA -0.266 4.086 4.350 0.003 0.000 0.197 305 E C 2.251 178.278 176.600 -0.955 0.000 1.004 305 E CA 1.621 57.598 56.400 -0.705 0.000 0.805 305 E CB -0.435 28.907 29.700 -0.597 0.000 0.744 305 E HN 0.675 nan 8.360 nan 0.000 0.451 306 Q N -0.094 119.368 119.800 -0.564 0.000 2.124 306 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 306 Q C 2.316 178.137 176.000 -0.298 0.000 0.977 306 Q CA 0.960 56.539 55.803 -0.372 0.000 0.850 306 Q CB -0.185 28.441 28.738 -0.186 0.000 0.901 306 Q HN 0.293 nan 8.270 nan 0.000 0.429 307 L N -0.187 120.855 121.223 -0.302 0.000 2.012 307 L HA -0.210 4.132 4.340 0.003 0.000 0.210 307 L C 2.339 178.986 176.870 -0.372 0.000 1.073 307 L CA 0.944 55.619 54.840 -0.275 0.000 0.748 307 L CB -0.476 41.429 42.059 -0.255 0.000 0.891 307 L HN 0.130 nan 8.230 nan 0.000 0.431 308 V N -0.966 118.631 119.914 -0.529 0.000 2.295 308 V HA -0.337 3.785 4.120 0.003 0.000 0.246 308 V C 2.158 177.975 176.094 -0.462 0.000 1.049 308 V CA 1.828 63.682 62.300 -0.742 0.000 1.024 308 V CB -0.757 30.392 31.823 -1.123 0.000 0.648 308 V HN 0.386 nan 8.190 nan 0.000 0.447 309 Y N 0.232 120.274 120.300 -0.430 0.000 2.224 309 Y HA -0.237 4.315 4.550 0.003 0.000 0.289 309 Y C 2.858 178.609 175.900 -0.248 0.000 1.146 309 Y CA 1.048 58.958 58.100 -0.316 0.000 1.182 309 Y CB -0.543 37.778 38.460 -0.232 0.000 0.983 309 Y HN 0.257 nan 8.280 nan 0.000 0.524 310 T N 0.952 115.467 114.554 -0.066 0.000 2.643 310 T HA -0.223 4.129 4.350 0.003 0.000 0.264 310 T C 1.888 176.545 174.700 -0.072 0.000 1.045 310 T CA 1.455 63.517 62.100 -0.064 0.000 1.155 310 T CB -0.665 68.183 68.868 -0.034 0.000 0.863 310 T HN 0.179 nan 8.240 nan 0.000 0.420 311 L N 1.355 122.484 121.223 -0.157 0.000 2.013 311 L HA -0.086 4.256 4.340 0.003 0.000 0.212 311 L C 2.419 179.199 176.870 -0.151 0.000 1.073 311 L CA 1.608 56.337 54.840 -0.184 0.000 0.753 311 L CB -0.748 41.117 42.059 -0.323 0.000 0.890 311 L HN 0.093 nan 8.230 nan 0.000 0.432 312 V N -0.225 119.580 119.914 -0.183 0.000 2.358 312 V HA -0.300 3.822 4.120 0.003 0.000 0.246 312 V C 2.317 178.368 176.094 -0.073 0.000 1.047 312 V CA 1.978 64.201 62.300 -0.130 0.000 1.035 312 V CB -0.785 30.938 31.823 -0.167 0.000 0.658 312 V HN 0.583 nan 8.190 nan 0.000 0.452 313 D N -0.131 120.236 120.400 -0.055 0.000 2.097 313 D HA -0.162 4.480 4.640 0.003 0.000 0.195 313 D C 2.034 178.386 176.300 0.086 0.000 0.989 313 D CA 1.485 55.490 54.000 0.009 0.000 0.827 313 D CB -0.051 40.767 40.800 0.029 0.000 0.966 313 D HN 0.183 nan 8.370 nan 0.000 0.456 314 V N -0.228 119.731 119.914 0.076 0.000 2.295 314 V HA -0.210 3.912 4.120 0.003 0.000 0.246 314 V C 2.531 178.596 176.094 -0.048 0.000 1.049 314 V CA 1.309 63.638 62.300 0.048 0.000 1.024 314 V CB -0.334 31.457 31.823 -0.054 0.000 0.648 314 V HN 0.185 nan 8.190 nan 0.000 0.447 315 V N 0.884 120.757 119.914 -0.068 0.000 2.515 315 V HA -0.183 3.939 4.120 0.003 0.000 0.250 315 V C 2.552 178.649 176.094 0.006 0.000 1.058 315 V CA 2.117 64.375 62.300 -0.070 0.000 1.064 315 V CB -0.564 31.212 31.823 -0.078 0.000 0.675 315 V HN 0.773 nan 8.190 nan 0.000 0.461 316 S N -0.639 115.087 115.700 0.044 0.000 2.522 316 S HA -0.038 4.434 4.470 0.003 0.000 0.227 316 S C 1.495 176.179 174.600 0.140 0.000 0.986 316 S CA 0.577 58.836 58.200 0.099 0.000 0.929 316 S CB -0.252 62.998 63.200 0.083 0.000 0.769 316 S HN 0.625 nan 8.310 nan 0.000 0.529 317 K N 0.542 121.040 120.400 0.163 0.000 2.440 317 K HA 0.368 4.690 4.320 0.003 0.000 0.206 317 K C 0.986 177.789 176.600 0.339 0.000 1.025 317 K CA 0.284 56.711 56.287 0.235 0.000 1.135 317 K CB 0.344 33.020 32.500 0.295 0.000 0.856 317 K HN 0.446 nan 8.250 nan 0.000 0.502 318 G N 0.694 109.602 108.800 0.180 0.000 2.159 318 G HA2 -0.243 3.719 3.960 0.003 0.000 0.256 318 G HA3 -0.243 3.719 3.960 0.003 0.000 0.256 318 G C 0.359 175.182 174.900 -0.129 0.000 0.977 318 G CA -0.082 45.083 45.100 0.109 0.000 0.652 318 G HN 0.499 nan 8.290 nan 0.000 0.531 319 G N -0.819 107.696 108.800 -0.475 0.000 2.552 319 G HA2 0.602 4.564 3.960 0.003 0.000 0.318 319 G HA3 0.602 4.564 3.960 0.003 0.000 0.318 319 G C -0.426 174.101 174.900 -0.621 0.000 1.240 319 G CA -0.514 43.905 45.100 -1.136 0.000 1.002 319 G HN 0.266 nan 8.290 nan 0.000 0.493 320 N N -1.450 116.905 118.700 -0.575 0.000 2.404 320 N HA 0.536 5.278 4.740 0.003 0.000 0.297 320 N C -1.067 174.311 175.510 -0.219 0.000 1.163 320 N CA -0.614 52.231 53.050 -0.342 0.000 0.864 320 N CB 2.108 40.339 38.487 -0.428 0.000 1.247 320 N HN 0.394 nan 8.380 nan 0.000 0.510 321 L N 1.400 122.590 121.223 -0.054 0.000 2.287 321 L HA 0.565 4.907 4.340 0.003 0.000 0.287 321 L C -1.333 175.574 176.870 0.062 0.000 1.022 321 L CA -0.670 54.205 54.840 0.058 0.000 0.814 321 L CB 0.833 42.935 42.059 0.071 0.000 1.217 321 L HN 0.425 nan 8.230 nan 0.000 0.420 322 L N 6.328 127.543 121.223 -0.014 0.000 2.335 322 L HA 0.486 4.828 4.340 0.003 0.000 0.268 322 L C -1.138 175.674 176.870 -0.097 0.000 1.037 322 L CA -0.335 54.407 54.840 -0.164 0.000 0.895 322 L CB 0.845 42.738 42.059 -0.276 0.000 1.266 322 L HN 0.715 nan 8.230 nan 0.000 0.439 323 L N 4.288 125.514 121.223 0.006 0.000 2.319 323 L HA 0.400 4.742 4.340 0.003 0.000 0.280 323 L C 0.037 176.925 176.870 0.029 0.000 1.099 323 L CA 0.325 55.186 54.840 0.035 0.000 0.828 323 L CB 0.721 42.889 42.059 0.182 0.000 1.150 323 L HN 0.763 nan 8.230 nan 0.000 0.442 324 N N 3.293 122.011 118.700 0.029 0.000 2.518 324 N HA 0.494 5.236 4.740 0.003 0.000 0.283 324 N C -1.403 174.078 175.510 -0.049 0.000 1.119 324 N CA -0.441 52.650 53.050 0.068 0.000 0.983 324 N CB 1.195 39.739 38.487 0.095 0.000 1.139 324 N HN 0.397 nan 8.380 nan 0.000 0.465 325 V N 1.435 121.319 119.914 -0.050 0.000 2.495 325 V HA 0.642 4.764 4.120 0.003 0.000 0.298 325 V C 0.467 176.520 176.094 -0.067 0.000 1.031 325 V CA -0.859 61.389 62.300 -0.088 0.000 0.871 325 V CB 1.588 33.330 31.823 -0.135 0.000 0.988 325 V HN 0.831 nan 8.190 nan 0.000 0.432 326 G N 5.467 114.244 108.800 -0.037 0.000 2.716 326 G HA2 0.635 4.597 3.960 0.003 0.000 0.333 326 G HA3 0.635 4.597 3.960 0.003 0.000 0.333 326 G C -2.914 171.996 174.900 0.017 0.000 1.168 326 G CA -1.373 43.759 45.100 0.054 0.000 1.064 326 G HN 0.487 nan 8.290 nan 0.000 0.479 327 P HA 0.192 nan 4.420 nan 0.000 0.272 327 P C 0.159 177.443 177.300 -0.026 0.000 1.240 327 P CA -0.259 62.695 63.100 -0.243 0.000 0.791 327 P CB 1.138 32.443 31.700 -0.659 0.000 0.978 328 K N 0.093 120.431 120.400 -0.103 0.000 2.098 328 K HA 0.319 4.641 4.320 0.003 0.000 0.244 328 K C 1.860 178.695 176.600 0.391 0.000 1.014 328 K CA -0.305 55.952 56.287 -0.051 0.000 0.917 328 K CB 0.036 32.390 32.500 -0.244 0.000 1.072 328 K HN 0.486 nan 8.250 nan 0.000 0.477 329 G N 1.175 110.174 108.800 0.332 0.000 2.462 329 G HA2 -0.267 3.695 3.960 0.003 0.000 0.220 329 G HA3 -0.267 3.695 3.960 0.003 0.000 0.220 329 G C 0.872 176.012 174.900 0.400 0.000 1.121 329 G CA 1.263 46.629 45.100 0.443 0.000 0.758 329 G HN 0.813 nan 8.290 nan 0.000 0.559 330 D N -0.900 119.671 120.400 0.285 0.000 2.349 330 D HA 0.219 4.861 4.640 0.003 0.000 0.224 330 D C 1.675 178.162 176.300 0.312 0.000 1.029 330 D CA 0.698 54.831 54.000 0.222 0.000 0.879 330 D CB -0.513 40.377 40.800 0.150 0.000 0.906 330 D HN 0.531 nan 8.370 nan 0.000 0.528 331 G N -0.082 109.001 108.800 0.472 0.000 2.141 331 G HA2 -0.215 3.747 3.960 0.003 0.000 0.231 331 G HA3 -0.215 3.747 3.960 0.003 0.000 0.231 331 G C 0.334 175.530 174.900 0.493 0.000 0.984 331 G CA 0.340 45.744 45.100 0.507 0.000 0.660 331 G HN 0.780 nan 8.290 nan 0.000 0.525 332 T N -1.148 113.571 114.554 0.275 0.000 2.929 332 T HA 0.753 5.105 4.350 0.003 0.000 0.284 332 T C 0.252 174.945 174.700 -0.011 0.000 1.014 332 T CA -0.914 61.291 62.100 0.176 0.000 1.051 332 T CB 2.406 71.323 68.868 0.082 0.000 1.028 332 T HN 0.422 nan 8.240 nan 0.000 0.485 333 I N 3.025 123.542 120.570 -0.087 0.000 2.312 333 I HA 0.297 4.469 4.170 0.003 0.000 0.290 333 I C -2.196 173.839 176.117 -0.136 0.000 1.008 333 I CA -2.631 58.538 61.300 -0.217 0.000 1.226 333 I CB 1.400 39.188 38.000 -0.352 0.000 1.371 333 I HN 0.447 nan 8.210 nan 0.000 0.468 334 P HA -0.054 nan 4.420 nan 0.000 0.263 334 P C 0.290 177.569 177.300 -0.035 0.000 1.175 334 P CA 0.129 63.184 63.100 -0.074 0.000 0.761 334 P CB 0.579 32.266 31.700 -0.022 0.000 0.794 335 D N 2.046 122.439 120.400 -0.012 0.000 2.149 335 D HA -0.148 4.494 4.640 0.003 0.000 0.198 335 D C 1.841 178.142 176.300 0.002 0.000 0.990 335 D CA 1.256 55.254 54.000 -0.005 0.000 0.839 335 D CB 0.036 40.839 40.800 0.005 0.000 0.948 335 D HN 0.382 nan 8.370 nan 0.000 0.460 336 L N 0.700 121.932 121.223 0.015 0.000 2.079 336 L HA -0.232 4.110 4.340 0.003 0.000 0.210 336 L C 2.609 179.481 176.870 0.004 0.000 1.081 336 L CA 1.282 56.131 54.840 0.015 0.000 0.752 336 L CB -0.251 41.827 42.059 0.031 0.000 0.896 336 L HN 0.035 nan 8.230 nan 0.000 0.433 337 Q N -0.668 119.132 119.800 -0.001 0.000 2.096 337 Q HA -0.198 4.144 4.340 0.003 0.000 0.197 337 Q C 2.185 178.179 176.000 -0.010 0.000 0.964 337 Q CA 0.965 56.761 55.803 -0.011 0.000 0.838 337 Q CB 0.018 28.741 28.738 -0.025 0.000 0.906 337 Q HN 0.340 nan 8.270 nan 0.000 0.444 338 K N 1.341 121.728 120.400 -0.021 0.000 2.032 338 K HA -0.225 4.097 4.320 0.003 0.000 0.209 338 K C 1.745 178.347 176.600 0.003 0.000 1.048 338 K CA 1.646 57.923 56.287 -0.016 0.000 0.927 338 K CB 0.106 32.588 32.500 -0.030 0.000 0.712 338 K HN 0.191 nan 8.250 nan 0.000 0.441 339 E N -0.004 120.196 120.200 0.000 0.000 2.070 339 E HA -0.231 4.121 4.350 0.003 0.000 0.197 339 E C 2.203 178.807 176.600 0.005 0.000 1.004 339 E CA 1.439 57.841 56.400 0.004 0.000 0.805 339 E CB -0.096 29.603 29.700 -0.001 0.000 0.744 339 E HN 0.261 nan 8.360 nan 0.000 0.451 340 R N 0.452 120.951 120.500 -0.002 0.000 2.092 340 R HA -0.056 4.286 4.340 0.003 0.000 0.231 340 R C 2.464 178.772 176.300 0.014 0.000 1.119 340 R CA 0.801 56.895 56.100 -0.011 0.000 0.970 340 R CB -0.223 30.061 30.300 -0.027 0.000 0.864 340 R HN 0.164 nan 8.270 nan 0.000 0.440 341 L N 0.392 121.642 121.223 0.045 0.000 2.017 341 L HA -0.204 4.138 4.340 0.003 0.000 0.208 341 L C 2.242 179.177 176.870 0.108 0.000 1.073 341 L CA 1.340 56.243 54.840 0.105 0.000 0.745 341 L CB -0.390 41.746 42.059 0.127 0.000 0.894 341 L HN 0.232 nan 8.230 nan 0.000 0.432 342 L N -0.745 120.522 121.223 0.074 0.000 2.093 342 L HA -0.120 4.222 4.340 0.003 0.000 0.208 342 L C 2.644 179.559 176.870 0.075 0.000 1.085 342 L CA 1.233 56.117 54.840 0.074 0.000 0.755 342 L CB -1.088 40.999 42.059 0.047 0.000 0.904 342 L HN 0.311 nan 8.230 nan 0.000 0.435 343 G N 0.166 108.996 108.800 0.051 0.000 2.422 343 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 343 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 343 G C 1.573 176.518 174.900 0.076 0.000 1.146 343 G CA 0.598 45.728 45.100 0.049 0.000 0.769 343 G HN 0.204 nan 8.290 nan 0.000 0.547 344 L N 1.581 122.831 121.223 0.047 0.000 2.056 344 L HA 0.189 4.531 4.340 0.003 0.000 0.207 344 L C 2.790 179.753 176.870 0.156 0.000 1.078 344 L CA 2.279 57.139 54.840 0.034 0.000 0.749 344 L CB -1.049 40.963 42.059 -0.078 0.000 0.901 344 L HN 0.156 nan 8.230 nan 0.000 0.433 345 G N -1.170 107.731 108.800 0.169 0.000 2.440 345 G HA2 -0.290 3.671 3.960 0.003 0.000 0.218 345 G HA3 -0.290 3.671 3.960 0.003 0.000 0.218 345 G C 1.485 176.495 174.900 0.185 0.000 1.154 345 G CA 0.866 46.090 45.100 0.206 0.000 0.767 345 G HN 0.510 nan 8.290 nan 0.000 0.552 346 E N -0.869 119.426 120.200 0.158 0.000 2.085 346 E HA -0.168 4.183 4.350 0.003 0.000 0.194 346 E C 2.016 178.732 176.600 0.194 0.000 0.994 346 E CA 0.979 57.465 56.400 0.142 0.000 0.801 346 E CB -0.248 29.523 29.700 0.117 0.000 0.743 346 E HN 0.664 nan 8.360 nan 0.000 0.453 347 W N 0.764 122.103 121.300 0.066 0.000 2.402 347 W HA -0.084 4.578 4.660 0.003 0.000 0.286 347 W C 1.487 178.093 176.519 0.145 0.000 1.221 347 W CA 0.916 58.337 57.345 0.127 0.000 1.257 347 W CB 0.058 29.551 29.460 0.054 0.000 1.120 347 W HN -0.007 nan 8.180 nan 0.000 0.551 348 L N 0.181 121.566 121.223 0.271 0.000 2.240 348 L HA -0.040 4.302 4.340 0.003 0.000 0.211 348 L C 2.623 179.533 176.870 0.066 0.000 1.106 348 L CA 0.931 55.844 54.840 0.121 0.000 0.793 348 L CB -0.651 41.559 42.059 0.252 0.000 0.927 348 L HN -0.133 nan 8.230 nan 0.000 0.446 349 R N 0.007 120.552 120.500 0.074 0.000 2.115 349 R HA -0.170 4.172 4.340 0.003 0.000 0.230 349 R C 2.221 178.482 176.300 -0.064 0.000 1.111 349 R CA 1.210 57.335 56.100 0.041 0.000 0.976 349 R CB 0.042 30.366 30.300 0.040 0.000 0.870 349 R HN 0.222 nan 8.270 nan 0.000 0.445 350 K N -0.883 119.408 120.400 -0.182 0.000 2.128 350 K HA -0.057 4.265 4.320 0.003 0.000 0.202 350 K C 0.557 176.817 176.600 -0.566 0.000 1.050 350 K CA 0.985 57.030 56.287 -0.402 0.000 0.966 350 K CB 0.322 32.511 32.500 -0.518 0.000 0.759 350 K HN 0.106 nan 8.250 nan 0.000 0.454 351 Y N -0.686 119.268 120.300 -0.576 0.000 2.557 351 Y HA 0.298 4.850 4.550 0.003 0.000 0.247 351 Y C 1.662 177.172 175.900 -0.649 0.000 1.164 351 Y CA -0.194 57.447 58.100 -0.765 0.000 1.218 351 Y CB 0.597 38.185 38.460 -1.453 0.000 1.210 351 Y HN 0.147 nan 8.280 nan 0.000 0.529 352 G N 0.638 109.295 108.800 -0.239 0.000 2.597 352 G HA2 -0.427 3.535 3.960 0.003 0.000 0.222 352 G HA3 -0.427 3.535 3.960 0.003 0.000 0.222 352 G C 1.353 176.197 174.900 -0.094 0.000 1.135 352 G CA 1.881 46.921 45.100 -0.099 0.000 0.759 352 G HN 0.384 nan 8.290 nan 0.000 0.595 353 D N 0.418 120.794 120.400 -0.040 0.000 2.265 353 D HA 0.079 4.721 4.640 0.003 0.000 0.208 353 D C 2.411 178.394 176.300 -0.529 0.000 0.977 353 D CA 1.151 55.119 54.000 -0.053 0.000 0.871 353 D CB -0.252 40.663 40.800 0.193 0.000 0.925 353 D HN 0.321 nan 8.370 nan 0.000 0.485 354 A N -0.758 121.491 122.820 -0.952 0.000 2.275 354 A HA 0.181 4.503 4.320 0.003 0.000 0.212 354 A C 1.498 178.660 177.584 -0.703 0.000 1.201 354 A CA 0.024 51.095 52.037 -1.611 0.000 0.843 354 A CB 0.100 18.228 19.000 -1.453 0.000 0.873 354 A HN 0.184 nan 8.150 nan 0.000 0.492 355 I N -2.260 118.030 120.570 -0.467 0.000 3.632 355 I HA 0.152 4.324 4.170 0.003 0.000 0.246 355 I C 0.416 176.411 176.117 -0.203 0.000 1.125 355 I CA -0.116 60.985 61.300 -0.331 0.000 1.519 355 I CB -1.396 36.342 38.000 -0.436 0.000 1.555 355 I HN 0.257 nan 8.210 nan 0.000 0.452 356 Y N 2.003 122.281 120.300 -0.037 0.000 2.805 356 Y HA 0.192 4.744 4.550 0.003 0.000 0.337 356 Y C 1.709 177.619 175.900 0.017 0.000 1.252 356 Y CA 0.895 59.003 58.100 0.012 0.000 1.515 356 Y CB -0.094 38.385 38.460 0.031 0.000 1.305 356 Y HN 0.530 nan 8.280 nan 0.000 0.600 357 G N 1.560 110.494 108.800 0.224 0.000 2.212 357 G HA2 -0.327 3.635 3.960 0.003 0.000 0.267 357 G HA3 -0.327 3.635 3.960 0.003 0.000 0.267 357 G C 0.179 175.153 174.900 0.124 0.000 1.002 357 G CA 0.525 45.716 45.100 0.152 0.000 0.729 357 G HN 0.892 nan 8.290 nan 0.000 0.517 358 T N -2.482 112.131 114.554 0.099 0.000 2.862 358 T HA 0.762 5.114 4.350 0.003 0.000 0.276 358 T C 0.339 175.100 174.700 0.101 0.000 0.974 358 T CA 0.155 62.321 62.100 0.110 0.000 0.966 358 T CB 2.157 71.077 68.868 0.086 0.000 1.072 358 T HN 0.400 nan 8.240 nan 0.000 0.538 359 S N -0.285 115.490 115.700 0.125 0.000 2.671 359 S HA 0.690 5.162 4.470 0.003 0.000 0.299 359 S C 0.143 174.834 174.600 0.151 0.000 1.116 359 S CA -0.785 57.487 58.200 0.120 0.000 0.912 359 S CB 1.545 64.818 63.200 0.122 0.000 1.130 359 S HN 1.006 nan 8.310 nan 0.000 0.501 360 V N -0.016 119.988 119.914 0.149 0.000 3.003 360 V HA 0.586 4.708 4.120 0.003 0.000 0.305 360 V C -0.146 176.102 176.094 0.258 0.000 1.078 360 V CA -0.389 62.022 62.300 0.186 0.000 1.083 360 V CB 0.500 32.406 31.823 0.138 0.000 1.039 360 V HN 0.897 nan 8.190 nan 0.000 0.481 361 W N 1.394 122.726 121.300 0.053 0.000 2.600 361 W HA 0.476 5.138 4.660 0.003 0.000 0.517 361 W C 1.585 178.089 176.519 -0.025 0.000 1.750 361 W CA -0.438 56.910 57.345 0.004 0.000 1.805 361 W CB 1.024 30.471 29.460 -0.022 0.000 2.314 361 W HN 0.770 nan 8.180 nan 0.000 0.726 362 E N 0.437 120.139 120.200 -0.829 0.000 2.268 362 E HA -0.089 4.263 4.350 0.003 0.000 0.195 362 E C 0.036 176.351 176.600 -0.475 0.000 0.995 362 E CA 0.877 56.839 56.400 -0.730 0.000 0.836 362 E CB 0.072 29.109 29.700 -1.105 0.000 0.763 362 E HN 0.229 nan 8.360 nan 0.000 0.491 363 R N -0.750 119.519 120.500 -0.384 0.000 2.680 363 R HA 0.314 4.656 4.340 0.003 0.000 0.269 363 R C 0.581 177.003 176.300 0.203 0.000 1.026 363 R CA -0.468 55.565 56.100 -0.112 0.000 0.889 363 R CB 0.340 30.531 30.300 -0.182 0.000 1.241 363 R HN 0.051 nan 8.270 nan 0.000 0.463 364 C N -1.691 117.742 119.300 0.223 0.000 2.512 364 C HA 0.472 4.934 4.460 0.003 0.000 0.276 364 C C 0.504 175.712 174.990 0.363 0.000 1.368 364 C CA -0.127 59.072 59.018 0.302 0.000 1.755 364 C CB -0.851 26.980 27.740 0.152 0.000 2.008 364 C HN 0.620 nan 8.230 nan 0.000 0.511 365 C N 1.047 120.551 119.300 0.341 0.000 2.898 365 C HA 0.926 5.388 4.460 0.003 0.000 0.304 365 C C 0.167 175.301 174.990 0.241 0.000 1.237 365 C CA 0.231 59.344 59.018 0.158 0.000 1.529 365 C CB 0.938 28.707 27.740 0.047 0.000 2.021 365 C HN 0.890 nan 8.230 nan 0.000 0.474 366 A N 1.658 124.471 122.820 -0.011 0.000 2.599 366 A HA 0.985 5.307 4.320 0.003 0.000 0.290 366 A C -1.644 175.865 177.584 -0.126 0.000 1.101 366 A CA -0.654 51.402 52.037 0.032 0.000 0.674 366 A CB 1.552 20.677 19.000 0.209 0.000 1.277 366 A HN 1.015 nan 8.150 nan 0.000 0.419 367 K N -0.437 119.919 120.400 -0.075 0.000 2.532 367 K HA 0.706 5.028 4.320 0.003 0.000 0.265 367 K C -0.396 176.178 176.600 -0.044 0.000 0.948 367 K CA -0.137 56.092 56.287 -0.096 0.000 0.842 367 K CB 1.718 34.181 32.500 -0.063 0.000 1.392 367 K HN 0.938 nan 8.250 nan 0.000 0.436 368 T N -1.672 112.867 114.554 -0.025 0.000 2.828 368 T HA 0.062 4.414 4.350 0.003 0.000 0.290 368 T C 1.096 175.820 174.700 0.040 0.000 1.019 368 T CA -0.345 61.782 62.100 0.046 0.000 1.031 368 T CB 1.189 70.128 68.868 0.118 0.000 1.001 368 T HN 0.820 nan 8.240 nan 0.000 0.531 369 E N 0.562 120.795 120.200 0.055 0.000 2.187 369 E HA -0.238 4.114 4.350 0.003 0.000 0.199 369 E C 0.958 177.577 176.600 0.032 0.000 1.004 369 E CA 1.730 58.155 56.400 0.042 0.000 0.813 369 E CB -0.097 29.632 29.700 0.048 0.000 0.736 369 E HN 0.869 nan 8.360 nan 0.000 0.468 370 D N -1.992 118.429 120.400 0.036 0.000 2.427 370 D HA 0.108 4.750 4.640 0.003 0.000 0.224 370 D C 0.879 177.190 176.300 0.018 0.000 1.157 370 D CA 0.518 54.534 54.000 0.026 0.000 0.828 370 D CB 0.448 41.266 40.800 0.030 0.000 0.974 370 D HN 0.209 nan 8.370 nan 0.000 0.498 371 G N -0.488 108.319 108.800 0.012 0.000 2.157 371 G HA2 -0.252 3.710 3.960 0.003 0.000 0.248 371 G HA3 -0.252 3.710 3.960 0.003 0.000 0.248 371 G C 0.319 175.205 174.900 -0.022 0.000 0.979 371 G CA 0.169 45.265 45.100 -0.007 0.000 0.650 371 G HN 0.426 nan 8.290 nan 0.000 0.529 372 T N 2.201 116.753 114.554 -0.003 0.000 2.779 372 T HA 0.403 4.755 4.350 0.003 0.000 0.296 372 T C 0.388 175.030 174.700 -0.096 0.000 0.938 372 T CA -0.047 62.043 62.100 -0.017 0.000 1.119 372 T CB 1.002 69.924 68.868 0.091 0.000 0.891 372 T HN 0.251 nan 8.240 nan 0.000 0.526 373 E N 2.930 123.031 120.200 -0.164 0.000 2.373 373 E HA 0.283 4.635 4.350 0.003 0.000 0.267 373 E C -0.136 176.257 176.600 -0.346 0.000 1.032 373 E CA 0.051 56.314 56.400 -0.228 0.000 0.889 373 E CB 1.045 30.610 29.700 -0.224 0.000 0.984 373 E HN 0.526 nan 8.360 nan 0.000 0.425 374 I N 3.165 123.475 120.570 -0.434 0.000 2.545 374 I HA 0.317 4.489 4.170 0.003 0.000 0.292 374 I C -0.011 175.690 176.117 -0.694 0.000 1.040 374 I CA -0.853 60.039 61.300 -0.680 0.000 1.068 374 I CB 1.526 38.972 38.000 -0.923 0.000 1.251 374 I HN 0.031 nan 8.210 nan 0.000 0.424 375 R N 4.990 125.092 120.500 -0.664 0.000 2.670 375 R HA 0.610 4.952 4.340 0.003 0.000 0.289 375 R C -1.404 174.567 176.300 -0.547 0.000 0.965 375 R CA -0.830 54.969 56.100 -0.501 0.000 0.899 375 R CB 1.784 31.941 30.300 -0.238 0.000 1.173 375 R HN 0.358 nan 8.270 nan 0.000 0.456 376 F N 0.269 120.236 119.950 0.028 0.000 2.480 376 F HA 0.545 5.073 4.527 0.003 0.000 0.329 376 F C 1.042 176.897 175.800 0.092 0.000 1.091 376 F CA -0.568 57.463 58.000 0.051 0.000 0.972 376 F CB 2.079 41.190 39.000 0.185 0.000 1.150 376 F HN 0.443 nan 8.300 nan 0.000 0.467 377 T N -0.258 114.460 114.554 0.274 0.000 2.865 377 T HA 0.756 5.108 4.350 0.003 0.000 0.294 377 T C -1.033 173.817 174.700 0.250 0.000 1.119 377 T CA -1.091 61.154 62.100 0.242 0.000 1.007 377 T CB 2.601 71.568 68.868 0.165 0.000 1.225 377 T HN 0.798 nan 8.240 nan 0.000 0.515 378 R N -0.375 120.269 120.500 0.240 0.000 2.808 378 R HA 0.698 5.040 4.340 0.003 0.000 0.272 378 R C -1.732 174.694 176.300 0.210 0.000 0.995 378 R CA -0.913 55.282 56.100 0.159 0.000 0.917 378 R CB 1.678 32.051 30.300 0.120 0.000 1.217 378 R HN 0.740 nan 8.270 nan 0.000 0.471 379 K N 2.874 123.354 120.400 0.133 0.000 2.761 379 K HA 0.263 4.585 4.320 0.003 0.000 0.257 379 K C -0.705 175.932 176.600 0.062 0.000 1.053 379 K CA -0.574 55.802 56.287 0.148 0.000 1.035 379 K CB 1.029 33.684 32.500 0.258 0.000 1.267 379 K HN 0.877 nan 8.250 nan 0.000 0.505 380 C N 0.605 119.942 119.300 0.063 0.000 0.178 380 C HA -0.349 4.113 4.460 0.003 0.000 0.017 380 C C 2.026 177.024 174.990 0.015 0.000 0.173 380 C CA 1.522 60.565 59.018 0.042 0.000 0.499 380 C CB -1.439 26.323 27.740 0.036 0.000 3.212 380 C HN 1.089 nan 8.230 nan 0.000 1.118 381 N N 1.234 119.928 118.700 -0.011 0.000 2.463 381 N HA 0.042 4.784 4.740 0.003 0.000 0.181 381 N C 0.266 175.706 175.510 -0.117 0.000 1.078 381 N CA 0.364 53.391 53.050 -0.039 0.000 0.902 381 N CB -0.112 38.359 38.487 -0.026 0.000 0.970 381 N HN 0.670 nan 8.380 nan 0.000 0.451 382 R N 1.089 121.491 120.500 -0.164 0.000 2.234 382 R HA 0.377 4.719 4.340 0.003 0.000 0.324 382 R C -0.647 175.359 176.300 -0.490 0.000 1.054 382 R CA -0.287 55.612 56.100 -0.335 0.000 0.912 382 R CB 1.251 31.317 30.300 -0.389 0.000 1.030 382 R HN 0.202 nan 8.270 nan 0.000 0.455 383 I N 4.126 124.364 120.570 -0.553 0.000 2.355 383 I HA 0.256 4.428 4.170 0.003 0.000 0.288 383 I C -0.434 175.367 176.117 -0.526 0.000 0.999 383 I CA -0.616 60.328 61.300 -0.594 0.000 1.163 383 I CB 0.860 38.381 38.000 -0.798 0.000 1.316 383 I HN 0.376 nan 8.210 nan 0.000 0.454 384 F N 5.551 125.419 119.950 -0.138 0.000 2.410 384 F HA 0.347 4.877 4.527 0.003 0.000 0.348 384 F C 0.281 176.054 175.800 -0.046 0.000 1.106 384 F CA -0.644 57.309 58.000 -0.078 0.000 1.163 384 F CB 1.205 40.147 39.000 -0.097 0.000 1.129 384 F HN 0.075 nan 8.300 nan 0.000 0.516 385 V N 5.715 125.714 119.914 0.142 0.000 2.334 385 V HA 0.357 4.479 4.120 0.003 0.000 0.281 385 V C -0.028 176.084 176.094 0.029 0.000 1.016 385 V CA -0.658 61.666 62.300 0.040 0.000 0.832 385 V CB 0.983 32.867 31.823 0.101 0.000 0.999 385 V HN 0.534 nan 8.190 nan 0.000 0.439 386 I N 5.173 125.657 120.570 -0.145 0.000 2.330 386 I HA 0.443 4.615 4.170 0.003 0.000 0.289 386 I C -0.735 175.265 176.117 -0.196 0.000 1.001 386 I CA -0.270 60.985 61.300 -0.076 0.000 1.193 386 I CB 1.241 39.187 38.000 -0.091 0.000 1.345 386 I HN 0.370 nan 8.210 nan 0.000 0.461 387 F N 6.037 125.885 119.950 -0.171 0.000 2.404 387 F HA 0.343 4.872 4.527 0.003 0.000 0.345 387 F C 0.430 176.082 175.800 -0.247 0.000 1.110 387 F CA -0.606 57.281 58.000 -0.188 0.000 1.130 387 F CB 0.951 39.886 39.000 -0.108 0.000 1.129 387 F HN 0.236 nan 8.300 nan 0.000 0.500 388 L N 4.578 125.637 121.223 -0.274 0.000 2.375 388 L HA 0.543 4.885 4.340 0.003 0.000 0.276 388 L C 0.572 177.122 176.870 -0.534 0.000 1.162 388 L CA -0.251 54.159 54.840 -0.717 0.000 0.991 388 L CB -0.878 40.558 42.059 -1.037 0.000 1.315 388 L HN 0.882 nan 8.230 nan 0.000 0.431 389 G N 2.841 111.582 108.800 -0.098 0.000 2.392 389 G HA2 -0.017 3.945 3.960 0.003 0.000 0.677 389 G HA3 -0.017 3.945 3.960 0.003 0.000 0.677 389 G C -1.146 173.805 174.900 0.085 0.000 1.334 389 G CA -1.047 44.105 45.100 0.085 0.000 0.961 389 G HN 0.263 nan 8.290 nan 0.000 0.616 390 I N 1.753 122.365 120.570 0.071 0.000 2.382 390 I HA 0.309 4.481 4.170 0.003 0.000 0.285 390 I C -1.954 174.162 176.117 -0.003 0.000 1.007 390 I CA -1.816 59.498 61.300 0.023 0.000 1.142 390 I CB 1.856 39.884 38.000 0.047 0.000 1.289 390 I HN 0.227 nan 8.210 nan 0.000 0.453 391 P HA 0.019 nan 4.420 nan 0.000 0.266 391 P C 0.930 178.215 177.300 -0.025 0.000 1.193 391 P CA 0.046 63.125 63.100 -0.034 0.000 0.770 391 P CB 0.606 32.256 31.700 -0.083 0.000 0.836 392 T N -1.291 113.260 114.554 -0.005 0.000 3.009 392 T HA 0.165 4.517 4.350 0.003 0.000 0.258 392 T C 1.042 175.738 174.700 -0.006 0.000 1.063 392 T CA 0.440 62.539 62.100 -0.002 0.000 1.139 392 T CB -0.506 68.365 68.868 0.007 0.000 0.890 392 T HN 0.464 nan 8.240 nan 0.000 0.471 393 G N 0.407 109.204 108.800 -0.004 0.000 2.511 393 G HA2 0.483 4.445 3.960 0.003 0.000 0.316 393 G HA3 0.483 4.445 3.960 0.003 0.000 0.316 393 G C 0.142 175.035 174.900 -0.011 0.000 1.210 393 G CA -0.615 44.483 45.100 -0.003 0.000 0.969 393 G HN 0.362 nan 8.290 nan 0.000 0.492 394 E N -0.834 119.362 120.200 -0.006 0.000 2.340 394 E HA 0.035 4.387 4.350 0.003 0.000 0.194 394 E C 0.818 177.422 176.600 0.007 0.000 0.996 394 E CA 0.032 56.427 56.400 -0.009 0.000 0.869 394 E CB 0.376 30.072 29.700 -0.007 0.000 0.835 394 E HN 0.354 nan 8.360 nan 0.000 0.493 395 K N 1.970 122.381 120.400 0.018 0.000 2.297 395 K HA 0.252 4.574 4.320 0.003 0.000 0.286 395 K C -0.849 175.779 176.600 0.046 0.000 1.053 395 K CA 0.027 56.335 56.287 0.035 0.000 0.940 395 K CB 0.516 33.037 32.500 0.034 0.000 1.019 395 K HN -0.051 nan 8.250 nan 0.000 0.475 396 I N 4.874 125.487 120.570 0.071 0.000 2.466 396 I HA 0.207 4.378 4.170 0.003 0.000 0.289 396 I C -0.939 175.257 176.117 0.133 0.000 1.026 396 I CA -1.219 60.142 61.300 0.103 0.000 1.078 396 I CB 2.129 40.192 38.000 0.105 0.000 1.249 396 I HN 0.283 nan 8.210 nan 0.000 0.429 397 V N 7.170 127.160 119.914 0.126 0.000 2.357 397 V HA 0.431 4.553 4.120 0.003 0.000 0.284 397 V C 0.112 176.280 176.094 0.123 0.000 1.018 397 V CA -0.481 61.889 62.300 0.116 0.000 0.841 397 V CB 1.647 33.520 31.823 0.083 0.000 0.991 397 V HN 0.483 nan 8.190 nan 0.000 0.437 398 I N 3.948 124.597 120.570 0.132 0.000 2.312 398 I HA 0.302 4.474 4.170 0.003 0.000 0.291 398 I C 0.643 176.816 176.117 0.093 0.000 1.031 398 I CA -0.251 61.115 61.300 0.110 0.000 1.293 398 I CB 1.067 39.148 38.000 0.134 0.000 1.403 398 I HN 0.643 nan 8.210 nan 0.000 0.484 399 E N 5.846 126.087 120.200 0.068 0.000 2.360 399 E HA 0.006 4.358 4.350 0.003 0.000 0.269 399 E C -0.509 176.132 176.600 0.069 0.000 1.022 399 E CA -0.034 56.401 56.400 0.059 0.000 0.887 399 E CB 0.404 30.128 29.700 0.040 0.000 0.990 399 E HN 0.472 nan 8.360 nan 0.000 0.426 400 D N 1.779 122.215 120.400 0.060 0.000 2.737 400 D HA -0.215 4.427 4.640 0.003 0.000 0.238 400 D C -1.067 175.275 176.300 0.070 0.000 1.157 400 D CA 0.787 54.819 54.000 0.053 0.000 0.694 400 D CB -0.693 40.130 40.800 0.038 0.000 1.021 400 D HN 0.101 nan 8.370 nan 0.000 0.420 401 L N 0.369 121.644 121.223 0.087 0.000 2.513 401 L HA 0.468 4.810 4.340 0.003 0.000 0.261 401 L C -1.312 175.619 176.870 0.101 0.000 0.945 401 L CA -0.460 54.443 54.840 0.105 0.000 0.848 401 L CB 2.115 44.279 42.059 0.174 0.000 1.334 401 L HN 0.025 nan 8.230 nan 0.000 0.407 402 N N 4.032 122.787 118.700 0.092 0.000 2.240 402 N HA 0.755 5.497 4.740 0.003 0.000 0.302 402 N C -1.739 173.843 175.510 0.119 0.000 1.106 402 N CA -0.777 52.334 53.050 0.102 0.000 0.778 402 N CB 2.162 40.692 38.487 0.072 0.000 1.431 402 N HN 0.486 nan 8.380 nan 0.000 0.479 403 L N 0.941 122.248 121.223 0.141 0.000 2.370 403 L HA 0.475 4.817 4.340 0.003 0.000 0.266 403 L C -0.171 176.789 176.870 0.150 0.000 1.002 403 L CA -0.568 54.344 54.840 0.121 0.000 0.818 403 L CB 2.103 44.181 42.059 0.033 0.000 1.325 403 L HN 0.614 nan 8.230 nan 0.000 0.418 404 S N -0.238 115.531 115.700 0.114 0.000 2.474 404 S HA 0.466 4.938 4.470 0.003 0.000 0.224 404 S C 0.227 174.881 174.600 0.090 0.000 1.209 404 S CA 0.026 58.292 58.200 0.110 0.000 1.212 404 S CB 1.140 64.389 63.200 0.082 0.000 1.137 404 S HN 0.678 nan 8.310 nan 0.000 0.446 405 A N 1.003 123.881 122.820 0.097 0.000 2.127 405 A HA 0.720 5.042 4.320 0.003 0.000 0.204 405 A C 1.881 179.545 177.584 0.133 0.000 1.243 405 A CA 0.583 52.647 52.037 0.046 0.000 0.887 405 A CB -0.693 18.256 19.000 -0.084 0.000 0.933 405 A HN 1.663 nan 8.150 nan 0.000 0.479 406 G N -0.909 108.087 108.800 0.326 0.000 2.412 406 G HA2 -0.269 3.693 3.960 0.003 0.000 0.252 406 G HA3 -0.269 3.693 3.960 0.003 0.000 0.252 406 G C 0.620 175.802 174.900 0.471 0.000 1.038 406 G CA 1.368 46.696 45.100 0.379 0.000 0.628 406 G HN 1.641 nan 8.290 nan 0.000 0.531 407 T N 0.071 114.775 114.554 0.250 0.000 3.066 407 T HA 0.559 4.911 4.350 0.003 0.000 0.318 407 T C -0.704 173.951 174.700 -0.074 0.000 0.979 407 T CA 0.057 62.252 62.100 0.159 0.000 1.025 407 T CB 1.215 70.139 68.868 0.093 0.000 1.002 407 T HN 0.725 nan 8.240 nan 0.000 0.453 408 V N 6.557 126.370 119.914 -0.168 0.000 2.435 408 V HA 0.652 4.774 4.120 0.003 0.000 0.290 408 V C 0.335 176.413 176.094 -0.027 0.000 1.030 408 V CA -0.808 61.353 62.300 -0.231 0.000 0.881 408 V CB 1.546 33.084 31.823 -0.475 0.000 0.983 408 V HN 0.785 nan 8.190 nan 0.000 0.445 409 R N 1.488 121.986 120.500 -0.004 0.000 2.892 409 R HA 0.471 4.813 4.340 0.003 0.000 0.265 409 R C -0.575 175.794 176.300 0.115 0.000 1.025 409 R CA -0.910 55.227 56.100 0.061 0.000 0.982 409 R CB 1.731 32.051 30.300 0.033 0.000 1.185 409 R HN 0.806 nan 8.270 nan 0.000 0.484 410 H N 2.827 121.933 119.070 0.060 0.000 2.723 410 H HA 0.008 4.566 4.556 0.003 0.000 0.294 410 H C 0.317 175.714 175.328 0.115 0.000 1.079 410 H CA 0.018 56.124 56.048 0.096 0.000 1.411 410 H CB 0.601 30.398 29.762 0.059 0.000 1.439 410 H HN 0.628 nan 8.280 nan 0.000 0.474 411 F N 5.182 124.955 119.950 -0.296 0.000 2.091 411 F HA -0.268 4.261 4.527 0.003 0.000 0.299 411 F C 1.757 177.458 175.800 -0.166 0.000 1.103 411 F CA 1.550 59.468 58.000 -0.137 0.000 1.228 411 F CB -0.094 38.916 39.000 0.017 0.000 0.984 411 F HN 0.538 nan 8.300 nan 0.000 0.477 412 L N 0.115 121.139 121.223 -0.331 0.000 2.109 412 L HA -0.090 4.252 4.340 0.003 0.000 0.207 412 L C 2.486 179.297 176.870 -0.099 0.000 1.086 412 L CA 2.343 57.053 54.840 -0.215 0.000 0.760 412 L CB -0.913 41.159 42.059 0.022 0.000 0.910 412 L HN 0.434 nan 8.230 nan 0.000 0.437 413 T N -5.264 109.390 114.554 0.167 0.000 3.040 413 T HA 0.333 4.685 4.350 0.003 0.000 0.252 413 T C 1.570 176.284 174.700 0.024 0.000 1.064 413 T CA 0.474 62.643 62.100 0.115 0.000 1.110 413 T CB 0.205 69.172 68.868 0.165 0.000 0.921 413 T HN 0.467 nan 8.240 nan 0.000 0.480 414 G N 1.240 110.053 108.800 0.022 0.000 2.213 414 G HA2 -0.211 3.751 3.960 0.003 0.000 0.236 414 G HA3 -0.211 3.751 3.960 0.003 0.000 0.236 414 G C -0.076 174.846 174.900 0.036 0.000 0.991 414 G CA -0.094 44.994 45.100 -0.019 0.000 0.629 414 G HN 0.547 nan 8.290 nan 0.000 0.517 415 E N 1.360 121.606 120.200 0.078 0.000 2.606 415 E HA 0.099 4.451 4.350 0.003 0.000 0.248 415 E C 1.057 177.708 176.600 0.084 0.000 1.005 415 E CA 0.023 56.462 56.400 0.065 0.000 0.946 415 E CB 0.471 30.195 29.700 0.040 0.000 0.928 415 E HN 0.584 nan 8.360 nan 0.000 0.494 416 R N 3.242 123.779 120.500 0.063 0.000 2.679 416 R HA 0.156 4.498 4.340 0.003 0.000 0.268 416 R C -0.187 176.169 176.300 0.095 0.000 1.044 416 R CA 0.108 56.254 56.100 0.077 0.000 1.105 416 R CB 0.379 30.718 30.300 0.065 0.000 0.989 416 R HN 0.389 nan 8.270 nan 0.000 0.447 417 L N 1.173 122.475 121.223 0.132 0.000 2.309 417 L HA 0.387 4.729 4.340 0.003 0.000 0.261 417 L C -0.243 176.760 176.870 0.221 0.000 1.021 417 L CA -0.973 53.955 54.840 0.146 0.000 0.823 417 L CB 2.025 44.170 42.059 0.143 0.000 1.366 417 L HN 0.534 nan 8.230 nan 0.000 0.423 418 S N 1.014 116.818 115.700 0.174 0.000 2.475 418 S HA 0.713 5.184 4.470 0.003 0.000 0.281 418 S C -0.908 173.834 174.600 0.237 0.000 1.198 418 S CA -0.412 57.878 58.200 0.151 0.000 1.063 418 S CB -0.003 63.235 63.200 0.063 0.000 0.972 418 S HN 0.408 nan 8.310 nan 0.000 0.486 419 F N 2.525 122.498 119.950 0.038 0.000 2.668 419 F HA 0.825 5.354 4.527 0.003 0.000 0.309 419 F C -1.298 174.526 175.800 0.040 0.000 1.117 419 F CA -1.154 56.873 58.000 0.046 0.000 0.951 419 F CB 1.094 40.128 39.000 0.058 0.000 1.323 419 F HN 0.585 nan 8.300 nan 0.000 0.451 420 K N 1.212 121.620 120.400 0.013 0.000 2.546 420 K HA 0.457 4.779 4.320 0.003 0.000 0.264 420 K C -1.945 174.720 176.600 0.109 0.000 0.937 420 K CA -0.972 55.275 56.287 -0.067 0.000 0.833 420 K CB 1.755 34.197 32.500 -0.096 0.000 1.378 420 K HN 0.604 nan 8.250 nan 0.000 0.432 421 N N 1.878 120.639 118.700 0.101 0.000 2.405 421 N HA 0.108 4.850 4.740 0.003 0.000 0.260 421 N C -0.872 174.677 175.510 0.066 0.000 1.152 421 N CA -0.206 52.911 53.050 0.112 0.000 0.948 421 N CB 1.334 39.883 38.487 0.103 0.000 1.111 421 N HN 0.341 nan 8.380 nan 0.000 0.485 422 V N 2.157 122.113 119.914 0.069 0.000 2.250 422 V HA 0.417 4.539 4.120 0.003 0.000 0.268 422 V C 1.020 177.142 176.094 0.046 0.000 1.043 422 V CA -0.249 62.080 62.300 0.049 0.000 0.814 422 V CB 0.060 31.914 31.823 0.051 0.000 1.072 422 V HN 0.980 nan 8.190 nan 0.000 0.451 423 G N 5.061 113.884 108.800 0.038 0.000 2.512 423 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 423 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 423 G C 0.615 175.539 174.900 0.039 0.000 1.199 423 G CA 0.332 45.452 45.100 0.033 0.000 0.941 423 G HN 0.877 nan 8.290 nan 0.000 0.569 424 K N 0.755 121.176 120.400 0.035 0.000 2.589 424 K HA 0.204 4.526 4.320 0.003 0.000 0.192 424 K C 0.568 177.199 176.600 0.050 0.000 1.029 424 K CA 1.071 57.380 56.287 0.036 0.000 1.031 424 K CB -0.058 32.459 32.500 0.027 0.000 0.821 424 K HN 0.340 nan 8.250 nan 0.000 0.502 425 N N 0.482 119.218 118.700 0.060 0.000 2.531 425 N HA 0.431 5.173 4.740 0.003 0.000 0.290 425 N C -1.806 173.764 175.510 0.099 0.000 1.257 425 N CA -0.937 52.159 53.050 0.078 0.000 0.863 425 N CB 1.413 39.943 38.487 0.072 0.000 1.320 425 N HN 0.060 nan 8.380 nan 0.000 0.538 426 L N 0.112 121.408 121.223 0.122 0.000 2.349 426 L HA 0.490 4.831 4.340 0.003 0.000 0.278 426 L C -0.544 176.424 176.870 0.164 0.000 0.996 426 L CA -0.352 54.583 54.840 0.159 0.000 0.825 426 L CB 1.209 43.371 42.059 0.172 0.000 1.243 426 L HN 0.557 nan 8.230 nan 0.000 0.412 427 E N 5.188 125.489 120.200 0.169 0.000 2.179 427 E HA 0.704 5.056 4.350 0.003 0.000 0.275 427 E C -1.438 175.280 176.600 0.196 0.000 0.945 427 E CA -0.582 55.909 56.400 0.153 0.000 0.792 427 E CB 1.323 31.086 29.700 0.106 0.000 1.125 427 E HN 0.683 nan 8.360 nan 0.000 0.397 428 I N 2.151 122.827 120.570 0.177 0.000 2.802 428 I HA 0.257 4.429 4.170 0.003 0.000 0.298 428 I C -0.800 175.389 176.117 0.120 0.000 1.176 428 I CA -0.883 60.530 61.300 0.188 0.000 1.025 428 I CB 2.675 40.795 38.000 0.199 0.000 1.243 428 I HN 0.401 nan 8.210 nan 0.000 0.424 429 T N 4.225 118.842 114.554 0.106 0.000 2.772 429 T HA 0.481 4.833 4.350 0.003 0.000 0.288 429 T C -0.440 174.286 174.700 0.044 0.000 0.994 429 T CA -0.446 61.691 62.100 0.061 0.000 0.951 429 T CB 1.263 70.161 68.868 0.049 0.000 0.933 429 T HN 0.208 nan 8.240 nan 0.000 0.447 430 V N 6.773 126.694 119.914 0.012 0.000 2.350 430 V HA 0.327 4.449 4.120 0.003 0.000 0.285 430 V C -2.341 173.731 176.094 -0.036 0.000 1.014 430 V CA -2.442 59.850 62.300 -0.013 0.000 0.831 430 V CB 1.271 33.074 31.823 -0.033 0.000 1.000 430 V HN 0.640 nan 8.190 nan 0.000 0.433 431 P HA 0.030 nan 4.420 nan 0.000 0.261 431 P C 0.803 178.063 177.300 -0.066 0.000 1.183 431 P CA 0.036 63.105 63.100 -0.051 0.000 0.761 431 P CB 0.568 32.232 31.700 -0.061 0.000 0.785 432 K N 5.190 125.564 120.400 -0.044 0.000 2.218 432 K HA -0.241 4.081 4.320 0.003 0.000 0.205 432 K C 1.421 177.992 176.600 -0.047 0.000 1.046 432 K CA 1.851 58.115 56.287 -0.039 0.000 0.933 432 K CB -0.072 32.414 32.500 -0.023 0.000 0.728 432 K HN 0.352 nan 8.250 nan 0.000 0.454 433 K N 0.237 120.603 120.400 -0.056 0.000 2.211 433 K HA -0.116 4.206 4.320 0.003 0.000 0.203 433 K C 1.907 178.451 176.600 -0.094 0.000 1.050 433 K CA 1.346 57.598 56.287 -0.058 0.000 0.945 433 K CB -0.199 32.269 32.500 -0.054 0.000 0.732 433 K HN 0.146 nan 8.250 nan 0.000 0.451 434 L N 0.990 122.109 121.223 -0.172 0.000 2.049 434 L HA -0.037 4.305 4.340 0.003 0.000 0.203 434 L C 2.484 179.258 176.870 -0.159 0.000 1.074 434 L CA 0.727 55.353 54.840 -0.357 0.000 0.749 434 L CB -0.586 41.029 42.059 -0.739 0.000 0.907 434 L HN 0.094 nan 8.230 nan 0.000 0.439 435 L N 0.109 121.275 121.223 -0.095 0.000 2.103 435 L HA -0.290 4.052 4.340 0.003 0.000 0.215 435 L C 2.384 179.275 176.870 0.034 0.000 1.080 435 L CA 1.491 56.331 54.840 -0.000 0.000 0.764 435 L CB -0.464 41.578 42.059 -0.029 0.000 0.890 435 L HN 0.360 nan 8.230 nan 0.000 0.435 436 E N -0.757 119.448 120.200 0.008 0.000 2.478 436 E HA -0.143 4.209 4.350 0.003 0.000 0.198 436 E C 1.824 178.455 176.600 0.051 0.000 1.046 436 E CA 1.167 57.582 56.400 0.025 0.000 0.870 436 E CB 0.207 29.910 29.700 0.005 0.000 0.818 436 E HN 0.566 nan 8.360 nan 0.000 0.527 437 T N -2.384 112.213 114.554 0.071 0.000 3.037 437 T HA 0.043 4.395 4.350 0.003 0.000 0.251 437 T C 0.611 175.415 174.700 0.174 0.000 1.079 437 T CA -0.331 61.831 62.100 0.103 0.000 1.067 437 T CB 0.150 69.075 68.868 0.095 0.000 0.948 437 T HN -0.133 nan 8.240 nan 0.000 0.496 438 D N 1.706 122.248 120.400 0.238 0.000 2.399 438 D HA 0.284 4.926 4.640 0.003 0.000 0.241 438 D C 0.747 177.224 176.300 0.295 0.000 1.133 438 D CA 0.028 54.229 54.000 0.334 0.000 0.890 438 D CB 1.863 42.857 40.800 0.323 0.000 1.201 438 D HN 0.129 nan 8.370 nan 0.000 0.432 439 S N 0.745 116.698 115.700 0.423 0.000 2.297 439 S HA 0.110 4.582 4.470 0.003 0.000 0.200 439 S C 1.776 176.548 174.600 0.287 0.000 1.011 439 S CA 0.264 58.673 58.200 0.349 0.000 0.938 439 S CB 0.133 63.601 63.200 0.447 0.000 0.924 439 S HN 0.427 nan 8.310 nan 0.000 0.504 440 I N 0.800 121.579 120.570 0.349 0.000 4.187 440 I HA 0.147 4.319 4.170 0.003 0.000 0.326 440 I C -0.087 176.145 176.117 0.192 0.000 1.302 440 I CA 0.189 61.593 61.300 0.174 0.000 1.196 440 I CB 0.855 38.840 38.000 -0.024 0.000 1.095 440 I HN 0.305 nan 8.210 nan 0.000 0.411 441 T N -0.562 114.108 114.554 0.194 0.000 2.886 441 T HA 0.545 4.897 4.350 0.003 0.000 0.292 441 T C -0.845 173.879 174.700 0.041 0.000 1.012 441 T CA -0.673 61.490 62.100 0.106 0.000 0.982 441 T CB 2.438 71.360 68.868 0.091 0.000 1.018 441 T HN -0.068 nan 8.240 nan 0.000 0.451 442 L N 3.609 124.872 121.223 0.067 0.000 2.313 442 L HA 0.660 5.002 4.340 0.003 0.000 0.282 442 L C -0.935 175.996 176.870 0.102 0.000 1.092 442 L CA -0.227 54.620 54.840 0.011 0.000 0.831 442 L CB 0.535 42.398 42.059 -0.327 0.000 1.159 442 L HN 0.646 nan 8.230 nan 0.000 0.442 443 V N 6.943 126.914 119.914 0.094 0.000 2.378 443 V HA 0.452 4.574 4.120 0.003 0.000 0.288 443 V C 0.230 176.428 176.094 0.174 0.000 1.016 443 V CA -0.573 61.798 62.300 0.118 0.000 0.840 443 V CB 1.232 33.025 31.823 -0.050 0.000 0.994 443 V HN 0.691 nan 8.190 nan 0.000 0.431 444 L N 3.350 124.715 121.223 0.236 0.000 2.332 444 L HA 0.716 5.058 4.340 0.003 0.000 0.269 444 L C -0.018 176.964 176.870 0.186 0.000 1.016 444 L CA -0.577 54.384 54.840 0.202 0.000 0.809 444 L CB 1.873 44.062 42.059 0.218 0.000 1.280 444 L HN 0.662 nan 8.230 nan 0.000 0.447 445 E N 0.858 121.118 120.200 0.099 0.000 2.316 445 E HA 0.575 4.927 4.350 0.003 0.000 0.254 445 E C -1.474 175.039 176.600 -0.145 0.000 0.902 445 E CA -0.486 55.889 56.400 -0.041 0.000 0.801 445 E CB 1.754 31.487 29.700 0.055 0.000 1.270 445 E HN 0.676 nan 8.360 nan 0.000 0.414 446 A N 2.854 125.528 122.820 -0.243 0.000 2.281 446 A HA 0.772 5.094 4.320 0.003 0.000 0.329 446 A C -0.854 176.572 177.584 -0.262 0.000 1.122 446 A CA -0.576 51.303 52.037 -0.264 0.000 0.850 446 A CB 1.547 20.361 19.000 -0.309 0.000 1.207 446 A HN 0.386 nan 8.150 nan 0.000 0.495 447 V N 2.628 122.425 119.914 -0.196 0.000 2.610 447 V HA 0.262 4.384 4.120 0.003 0.000 0.288 447 V C -0.310 175.735 176.094 -0.082 0.000 1.055 447 V CA -0.718 61.498 62.300 -0.141 0.000 0.902 447 V CB 1.268 33.030 31.823 -0.102 0.000 1.030 447 V HN 1.093 nan 8.190 nan 0.000 0.448 448 E N 0.000 120.162 120.200 -0.064 0.000 2.725 448 E HA 0.000 4.352 4.350 0.003 0.000 0.291 448 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 448 E CB 0.000 29.709 29.700 0.015 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440