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 2h5l_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.039 0.000 2.045 2 D CA 0.000 54.007 54.000 0.011 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 K N 0.679 121.109 120.400 0.050 0.000 2.233 3 K HA 0.443 4.763 4.320 -0.001 0.000 0.239 3 K C -0.103 176.587 176.600 0.149 0.000 1.064 3 K CA -0.443 55.915 56.287 0.118 0.000 0.884 3 K CB -0.060 32.515 32.500 0.125 0.000 1.166 3 K HN 0.184 nan 8.250 nan 0.000 0.512 4 L N 0.258 121.617 121.223 0.226 0.000 2.472 4 L HA 0.077 4.416 4.340 -0.001 0.000 0.273 4 L C -1.431 175.554 176.870 0.191 0.000 1.254 4 L CA -0.458 54.478 54.840 0.160 0.000 0.823 4 L CB -0.852 41.294 42.059 0.146 0.000 1.096 4 L HN 0.553 nan 8.230 nan 0.000 0.521 5 P HA 0.019 nan 4.420 nan 0.000 0.230 5 P C -0.660 176.654 177.300 0.024 0.000 1.168 5 P CA 1.102 64.254 63.100 0.085 0.000 0.793 5 P CB 0.117 31.857 31.700 0.067 0.000 0.851 6 Y N -1.873 118.279 120.300 -0.246 0.000 2.851 6 Y HA 0.608 5.158 4.550 -0.001 0.000 0.359 6 Y C -2.042 173.660 175.900 -0.329 0.000 1.231 6 Y CA -2.110 55.499 58.100 -0.819 0.000 1.106 6 Y CB 0.204 38.355 38.460 -0.515 0.000 1.409 6 Y HN -0.172 nan 8.280 nan 0.000 0.454 7 K N 0.941 121.344 120.400 0.005 0.000 2.587 7 K HA 0.692 5.011 4.320 -0.001 0.000 0.256 7 K C -1.798 175.024 176.600 0.369 0.000 0.974 7 K CA -0.211 56.201 56.287 0.208 0.000 0.855 7 K CB 2.021 34.703 32.500 0.303 0.000 1.292 7 K HN 1.413 nan 8.250 nan 0.000 0.444 8 V N -1.193 118.911 119.914 0.316 0.000 3.105 8 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 8 V C 0.795 176.972 176.094 0.137 0.000 1.287 8 V CA -0.280 62.197 62.300 0.295 0.000 1.066 8 V CB 1.331 33.279 31.823 0.209 0.000 1.105 8 V HN 0.814 nan 8.190 nan 0.000 0.462 9 A N -0.178 122.744 122.820 0.170 0.000 1.898 9 A HA 0.254 4.573 4.320 -0.001 0.000 0.214 9 A C 0.792 178.397 177.584 0.035 0.000 1.183 9 A CA 1.964 54.029 52.037 0.045 0.000 0.622 9 A CB -0.479 18.616 19.000 0.158 0.000 0.824 9 A HN 1.167 nan 8.150 nan 0.000 0.444 10 D N -2.215 118.236 120.400 0.086 0.000 2.688 10 D HA 0.194 4.833 4.640 -0.001 0.000 0.210 10 D C -0.327 176.027 176.300 0.090 0.000 1.333 10 D CA -0.517 53.530 54.000 0.077 0.000 0.920 10 D CB 0.564 41.412 40.800 0.080 0.000 1.554 10 D HN -0.012 nan 8.370 nan 0.000 0.579 11 I N 2.700 123.322 120.570 0.087 0.000 3.444 11 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 11 I C 1.822 177.974 176.117 0.058 0.000 1.302 11 I CA 0.823 62.159 61.300 0.061 0.000 1.368 11 I CB 0.286 38.334 38.000 0.079 0.000 1.048 11 I HN 0.551 nan 8.210 nan 0.000 0.487 12 G N 0.003 108.848 108.800 0.074 0.000 2.744 12 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.211 12 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.211 12 G C 1.231 176.200 174.900 0.115 0.000 1.143 12 G CA 0.069 45.216 45.100 0.078 0.000 0.788 12 G HN 0.280 nan 8.290 nan 0.000 0.534 13 L N 0.824 122.131 121.223 0.140 0.000 2.492 13 L HA 0.342 4.682 4.340 -0.001 0.000 0.223 13 L C 2.899 179.877 176.870 0.181 0.000 1.132 13 L CA 0.505 55.480 54.840 0.226 0.000 0.850 13 L CB -0.639 41.563 42.059 0.240 0.000 0.966 13 L HN 0.240 nan 8.230 nan 0.000 0.454 14 A N 0.181 123.053 122.820 0.086 0.000 1.903 14 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 14 A C 2.556 180.168 177.584 0.045 0.000 1.191 14 A CA 2.175 54.226 52.037 0.023 0.000 0.638 14 A CB -0.794 18.198 19.000 -0.013 0.000 0.823 14 A HN 0.394 nan 8.150 nan 0.000 0.451 15 A N -1.574 121.302 122.820 0.094 0.000 1.865 15 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 15 A C 2.016 179.711 177.584 0.185 0.000 1.191 15 A CA 1.912 54.015 52.037 0.110 0.000 0.623 15 A CB -1.044 18.023 19.000 0.111 0.000 0.826 15 A HN 0.955 nan 8.150 nan 0.000 0.444 16 W N 0.925 122.251 121.300 0.042 0.000 2.358 16 W HA -0.041 4.618 4.660 -0.001 0.000 0.303 16 W C 2.187 178.744 176.519 0.064 0.000 1.208 16 W CA 1.516 58.906 57.345 0.075 0.000 1.274 16 W CB -0.959 28.572 29.460 0.117 0.000 1.138 16 W HN 0.241 nan 8.180 nan 0.000 0.515 17 G N 0.455 109.197 108.800 -0.097 0.000 2.442 17 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.219 17 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.219 17 G C 1.592 176.307 174.900 -0.308 0.000 1.141 17 G CA 1.284 46.111 45.100 -0.456 0.000 0.763 17 G HN 0.227 nan 8.290 nan 0.000 0.554 18 R N 1.053 121.479 120.500 -0.124 0.000 2.092 18 R HA 0.054 4.394 4.340 -0.001 0.000 0.231 18 R C 2.426 178.696 176.300 -0.050 0.000 1.119 18 R CA 1.366 57.416 56.100 -0.083 0.000 0.970 18 R CB -0.403 29.878 30.300 -0.032 0.000 0.864 18 R HN 0.350 nan 8.270 nan 0.000 0.440 19 K N -0.339 120.068 120.400 0.012 0.000 2.057 19 K HA -0.005 4.315 4.320 -0.001 0.000 0.206 19 K C 2.050 178.659 176.600 0.016 0.000 1.050 19 K CA 1.296 57.617 56.287 0.056 0.000 0.935 19 K CB -0.210 32.388 32.500 0.163 0.000 0.715 19 K HN 0.218 nan 8.250 nan 0.000 0.439 20 A N 1.516 124.299 122.820 -0.062 0.000 1.902 20 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 20 A C 2.121 179.639 177.584 -0.111 0.000 1.181 20 A CA 1.262 53.233 52.037 -0.109 0.000 0.623 20 A CB -0.508 18.293 19.000 -0.332 0.000 0.818 20 A HN 0.110 nan 8.150 nan 0.000 0.443 21 L N -0.011 121.121 121.223 -0.152 0.000 2.131 21 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 21 L C 1.885 178.720 176.870 -0.058 0.000 1.092 21 L CA 1.862 56.632 54.840 -0.117 0.000 0.759 21 L CB -0.515 41.462 42.059 -0.137 0.000 0.903 21 L HN 0.319 nan 8.230 nan 0.000 0.435 22 D N -0.553 119.824 120.400 -0.039 0.000 2.084 22 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 22 D C 2.333 178.636 176.300 0.004 0.000 0.985 22 D CA 1.392 55.385 54.000 -0.012 0.000 0.826 22 D CB -0.120 40.681 40.800 0.002 0.000 0.978 22 D HN 0.258 nan 8.370 nan 0.000 0.456 23 I N 1.181 121.760 120.570 0.014 0.000 2.226 23 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 23 I C 2.445 178.581 176.117 0.032 0.000 1.100 23 I CA 1.041 62.359 61.300 0.030 0.000 1.374 23 I CB -0.197 37.830 38.000 0.046 0.000 1.057 23 I HN -0.085 nan 8.210 nan 0.000 0.413 24 A N 0.378 123.209 122.820 0.018 0.000 1.883 24 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 24 A C 2.232 179.838 177.584 0.037 0.000 1.186 24 A CA 1.977 54.031 52.037 0.029 0.000 0.624 24 A CB -0.705 18.296 19.000 0.002 0.000 0.822 24 A HN 0.453 nan 8.150 nan 0.000 0.444 25 E N -0.522 119.687 120.200 0.015 0.000 2.097 25 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 25 E C 1.805 178.422 176.600 0.029 0.000 1.000 25 E CA 1.254 57.663 56.400 0.015 0.000 0.804 25 E CB -0.284 29.414 29.700 -0.003 0.000 0.740 25 E HN 0.752 nan 8.360 nan 0.000 0.454 26 N N 0.052 118.772 118.700 0.035 0.000 2.573 26 N HA -0.128 4.611 4.740 -0.001 0.000 0.187 26 N C 1.082 176.640 175.510 0.080 0.000 1.107 26 N CA 0.279 53.355 53.050 0.044 0.000 0.918 26 N CB 0.302 38.812 38.487 0.037 0.000 0.966 26 N HN 0.076 nan 8.380 nan 0.000 0.448 27 E N -0.262 120.000 120.200 0.103 0.000 2.489 27 E HA 0.126 4.475 4.350 -0.001 0.000 0.204 27 E C -0.246 176.486 176.600 0.220 0.000 1.006 27 E CA 0.208 56.722 56.400 0.190 0.000 0.936 27 E CB 0.610 30.415 29.700 0.175 0.000 1.002 27 E HN 0.424 nan 8.360 nan 0.000 0.488 28 M N 1.029 120.690 119.600 0.102 0.000 2.386 28 M HA 0.281 4.761 4.480 -0.001 0.000 0.245 28 M C -2.191 174.084 176.300 -0.042 0.000 0.982 28 M CA -1.702 53.621 55.300 0.039 0.000 0.860 28 M CB 1.336 33.971 32.600 0.058 0.000 1.371 28 M HN -0.285 nan 8.290 nan 0.000 0.425 29 P HA -0.084 nan 4.420 nan 0.000 0.218 29 P C 1.609 178.714 177.300 -0.324 0.000 1.149 29 P CA 1.333 64.300 63.100 -0.222 0.000 0.817 29 P CB 0.165 31.718 31.700 -0.245 0.000 0.785 30 G N 0.013 108.489 108.800 -0.539 0.000 2.421 30 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 30 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 30 G C 1.530 176.392 174.900 -0.063 0.000 1.171 30 G CA 0.499 45.418 45.100 -0.300 0.000 0.775 30 G HN 0.216 nan 8.290 nan 0.000 0.543 31 L N -0.083 121.134 121.223 -0.010 0.000 2.027 31 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 31 L C 3.080 179.954 176.870 0.008 0.000 1.074 31 L CA 0.785 55.644 54.840 0.031 0.000 0.745 31 L CB -0.318 41.773 42.059 0.054 0.000 0.898 31 L HN 0.165 nan 8.230 nan 0.000 0.433 32 M N -0.617 118.972 119.600 -0.019 0.000 2.159 32 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 32 M C 2.303 178.588 176.300 -0.025 0.000 1.063 32 M CA 1.579 56.866 55.300 -0.021 0.000 1.110 32 M CB -1.320 31.263 32.600 -0.028 0.000 1.374 32 M HN 0.153 nan 8.290 nan 0.000 0.411 33 R N 0.052 120.525 120.500 -0.043 0.000 2.115 33 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 33 R C 2.006 178.300 176.300 -0.010 0.000 1.111 33 R CA 1.161 57.234 56.100 -0.044 0.000 0.976 33 R CB -0.090 30.170 30.300 -0.066 0.000 0.870 33 R HN 0.124 nan 8.270 nan 0.000 0.445 34 M N 0.141 119.773 119.600 0.053 0.000 2.159 34 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 34 M C 2.106 178.509 176.300 0.172 0.000 1.063 34 M CA 1.571 56.981 55.300 0.185 0.000 1.110 34 M CB -0.730 31.973 32.600 0.172 0.000 1.374 34 M HN 0.181 nan 8.290 nan 0.000 0.411 35 R N -0.067 120.476 120.500 0.071 0.000 2.066 35 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 35 R C 2.151 178.455 176.300 0.007 0.000 1.131 35 R CA 1.275 57.403 56.100 0.046 0.000 0.955 35 R CB -0.109 30.199 30.300 0.014 0.000 0.851 35 R HN 0.456 nan 8.270 nan 0.000 0.432 36 E N 0.118 120.301 120.200 -0.028 0.000 2.070 36 E HA -0.253 4.097 4.350 -0.001 0.000 0.197 36 E C 1.976 178.505 176.600 -0.119 0.000 1.004 36 E CA 1.947 58.311 56.400 -0.061 0.000 0.805 36 E CB -0.042 29.618 29.700 -0.065 0.000 0.744 36 E HN 0.337 nan 8.360 nan 0.000 0.451 37 M N -1.030 118.436 119.600 -0.223 0.000 2.236 37 M HA -0.073 4.407 4.480 -0.001 0.000 0.266 37 M C 1.046 177.012 176.300 -0.556 0.000 1.070 37 M CA 1.185 56.201 55.300 -0.472 0.000 1.137 37 M CB 0.143 32.276 32.600 -0.779 0.000 1.378 37 M HN 0.092 nan 8.290 nan 0.000 0.426 38 Y N -1.032 119.272 120.300 0.007 0.000 2.467 38 Y HA 0.314 4.863 4.550 -0.000 0.000 0.250 38 Y C 2.295 178.199 175.900 0.007 0.000 1.155 38 Y CA -0.246 57.860 58.100 0.011 0.000 1.249 38 Y CB -0.314 38.156 38.460 0.016 0.000 1.146 38 Y HN 0.077 nan 8.280 nan 0.000 0.524 39 S N 0.538 116.295 115.700 0.095 0.000 2.370 39 S HA -0.245 4.224 4.470 -0.001 0.000 0.226 39 S C 2.348 176.979 174.600 0.052 0.000 1.033 39 S CA 1.511 59.748 58.200 0.060 0.000 1.011 39 S CB -0.334 62.880 63.200 0.025 0.000 0.852 39 S HN 0.579 nan 8.310 nan 0.000 0.457 40 A N 1.367 124.210 122.820 0.038 0.000 1.854 40 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 40 A C 2.300 179.917 177.584 0.054 0.000 1.192 40 A CA 1.795 53.852 52.037 0.033 0.000 0.611 40 A CB -0.969 18.040 19.000 0.015 0.000 0.832 40 A HN 0.517 nan 8.150 nan 0.000 0.442 41 S N 0.177 115.926 115.700 0.080 0.000 2.399 41 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 41 S C 0.532 175.192 174.600 0.100 0.000 1.022 41 S CA 1.022 59.282 58.200 0.101 0.000 0.983 41 S CB -0.298 62.998 63.200 0.160 0.000 0.803 41 S HN 0.529 nan 8.310 nan 0.000 0.480 42 K N 0.218 120.683 120.400 0.108 0.000 3.419 42 K HA -0.119 4.201 4.320 -0.001 0.000 0.272 42 K C -2.245 174.405 176.600 0.083 0.000 0.973 42 K CA 0.804 57.140 56.287 0.081 0.000 0.749 42 K CB -1.789 30.746 32.500 0.059 0.000 1.403 42 K HN 0.399 nan 8.250 nan 0.000 0.456 43 P HA -0.158 nan 4.420 nan 0.000 0.221 43 P C 1.045 178.425 177.300 0.134 0.000 1.145 43 P CA 1.029 64.165 63.100 0.060 0.000 0.795 43 P CB 0.152 31.817 31.700 -0.058 0.000 0.775 44 L N -0.846 120.414 121.223 0.061 0.000 2.653 44 L HA 0.143 4.483 4.340 -0.001 0.000 0.231 44 L C 1.118 177.944 176.870 -0.073 0.000 1.153 44 L CA -0.524 54.293 54.840 -0.038 0.000 0.933 44 L CB -0.530 41.438 42.059 -0.151 0.000 1.175 44 L HN -0.045 nan 8.230 nan 0.000 0.473 45 K N 0.739 121.190 120.400 0.086 0.000 2.448 45 K HA 0.279 4.598 4.320 -0.001 0.000 0.278 45 K C 1.066 177.769 176.600 0.173 0.000 1.009 45 K CA 0.969 57.302 56.287 0.078 0.000 0.995 45 K CB 0.669 33.224 32.500 0.092 0.000 0.917 45 K HN 0.139 nan 8.250 nan 0.000 0.481 46 G N 1.350 110.182 108.800 0.054 0.000 2.175 46 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 46 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 46 G C 0.153 174.959 174.900 -0.158 0.000 0.982 46 G CA -0.016 45.159 45.100 0.124 0.000 0.641 46 G HN 1.048 nan 8.290 nan 0.000 0.527 47 A N 0.233 122.670 122.820 -0.639 0.000 2.310 47 A HA 0.814 5.133 4.320 -0.001 0.000 0.299 47 A C 0.546 177.694 177.584 -0.727 0.000 1.147 47 A CA -0.329 50.962 52.037 -1.244 0.000 0.818 47 A CB 0.530 18.587 19.000 -1.573 0.000 1.096 47 A HN 0.409 nan 8.150 nan 0.000 0.495 48 R N 2.557 122.573 120.500 -0.807 0.000 2.402 48 R HA 0.321 4.660 4.340 -0.001 0.000 0.290 48 R C -1.383 174.409 176.300 -0.846 0.000 1.321 48 R CA -0.162 55.293 56.100 -1.075 0.000 1.283 48 R CB 0.868 30.228 30.300 -1.566 0.000 1.111 48 R HN 0.688 nan 8.270 nan 0.000 0.578 49 I N 2.255 122.605 120.570 -0.368 0.000 2.337 49 I HA 0.191 4.360 4.170 -0.001 0.000 0.291 49 I C 0.568 176.753 176.117 0.112 0.000 1.046 49 I CA -0.147 61.071 61.300 -0.137 0.000 1.324 49 I CB 1.346 39.304 38.000 -0.071 0.000 1.409 49 I HN 0.454 nan 8.210 nan 0.000 0.494 50 A N 5.605 128.427 122.820 0.003 0.000 2.260 50 A HA 0.719 5.038 4.320 -0.001 0.000 0.308 50 A C 0.307 177.671 177.584 -0.368 0.000 1.254 50 A CA -0.345 51.660 52.037 -0.053 0.000 0.874 50 A CB 0.406 19.365 19.000 -0.067 0.000 1.153 50 A HN 0.810 nan 8.150 nan 0.000 0.527 51 G N -0.112 108.250 108.800 -0.730 0.000 2.416 51 G HA2 0.488 4.448 3.960 -0.001 0.000 0.329 51 G HA3 0.488 4.448 3.960 -0.001 0.000 0.329 51 G C -0.943 173.096 174.900 -1.436 0.000 1.173 51 G CA -0.360 43.819 45.100 -1.535 0.000 0.929 51 G HN 1.037 nan 8.290 nan 0.000 0.475 52 C N 3.953 122.675 119.300 -0.963 0.000 2.534 52 C HA 0.808 5.268 4.460 -0.001 0.000 0.309 52 C C -0.681 174.094 174.990 -0.359 0.000 1.072 52 C CA -0.606 58.057 59.018 -0.591 0.000 1.441 52 C CB -1.536 25.980 27.740 -0.373 0.000 1.906 52 C HN 0.734 nan 8.230 nan 0.000 0.429 53 L N 6.310 127.427 121.223 -0.177 0.000 2.549 53 L HA 0.483 4.822 4.340 -0.001 0.000 0.259 53 L C -0.459 176.560 176.870 0.248 0.000 0.934 53 L CA -0.403 54.493 54.840 0.093 0.000 0.865 53 L CB 1.618 43.883 42.059 0.343 0.000 1.352 53 L HN 0.669 nan 8.230 nan 0.000 0.410 54 H N 3.817 123.025 119.070 0.230 0.000 3.193 54 H HA -0.120 4.436 4.556 -0.001 0.000 0.306 54 H C -0.008 175.451 175.328 0.218 0.000 0.960 54 H CA 0.371 56.542 56.048 0.204 0.000 1.375 54 H CB 0.457 30.311 29.762 0.153 0.000 1.321 54 H HN 0.408 nan 8.280 nan 0.000 0.578 55 M N 4.562 124.333 119.600 0.284 0.000 2.664 55 M HA 0.086 4.565 4.480 -0.001 0.000 0.332 55 M C -0.207 176.165 176.300 0.120 0.000 1.354 55 M CA -0.228 55.176 55.300 0.174 0.000 1.399 55 M CB -0.419 32.287 32.600 0.177 0.000 1.224 55 M HN 0.669 nan 8.290 nan 0.000 0.479 56 T N -0.504 114.106 114.554 0.093 0.000 2.905 56 T HA 0.514 4.863 4.350 -0.001 0.000 0.283 56 T C 0.984 175.675 174.700 -0.014 0.000 1.031 56 T CA -0.925 61.219 62.100 0.073 0.000 1.002 56 T CB 0.802 69.739 68.868 0.115 0.000 1.200 56 T HN 0.138 nan 8.240 nan 0.000 0.560 57 V N 1.100 120.993 119.914 -0.036 0.000 2.392 57 V HA -0.131 3.988 4.120 -0.001 0.000 0.249 57 V C 2.656 178.725 176.094 -0.043 0.000 1.059 57 V CA 2.182 64.414 62.300 -0.113 0.000 1.051 57 V CB -1.144 30.602 31.823 -0.128 0.000 0.658 57 V HN 0.869 nan 8.190 nan 0.000 0.455 58 E N -0.147 120.095 120.200 0.069 0.000 2.106 58 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 58 E C 2.251 178.971 176.600 0.201 0.000 0.984 58 E CA 1.548 58.073 56.400 0.208 0.000 0.806 58 E CB -0.588 29.298 29.700 0.310 0.000 0.750 58 E HN 0.501 nan 8.360 nan 0.000 0.458 59 T N 0.232 114.823 114.554 0.062 0.000 2.995 59 T HA -0.017 4.332 4.350 -0.001 0.000 0.269 59 T C 1.782 176.191 174.700 -0.485 0.000 1.091 59 T CA 0.916 62.818 62.100 -0.330 0.000 1.128 59 T CB -0.137 68.614 68.868 -0.194 0.000 0.891 59 T HN 0.267 nan 8.240 nan 0.000 0.492 60 A N 0.858 123.496 122.820 -0.303 0.000 1.897 60 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 60 A C 2.478 179.896 177.584 -0.277 0.000 1.181 60 A CA 0.932 52.778 52.037 -0.319 0.000 0.620 60 A CB -0.770 18.087 19.000 -0.238 0.000 0.821 60 A HN 0.354 nan 8.150 nan 0.000 0.443 61 V N 0.011 119.816 119.914 -0.183 0.000 2.515 61 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 61 V C 2.479 178.474 176.094 -0.166 0.000 1.058 61 V CA 1.817 64.043 62.300 -0.124 0.000 1.064 61 V CB -0.734 31.072 31.823 -0.029 0.000 0.675 61 V HN 0.618 nan 8.190 nan 0.000 0.461 62 L N 0.219 121.276 121.223 -0.276 0.000 2.005 62 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 62 L C 2.190 178.826 176.870 -0.389 0.000 1.072 62 L CA 1.875 56.492 54.840 -0.373 0.000 0.744 62 L CB -0.561 41.022 42.059 -0.793 0.000 0.895 62 L HN 0.201 nan 8.230 nan 0.000 0.433 63 I N 0.003 120.229 120.570 -0.573 0.000 2.118 63 I HA -0.333 3.836 4.170 -0.001 0.000 0.241 63 I C 2.444 178.395 176.117 -0.276 0.000 1.070 63 I CA 1.886 62.859 61.300 -0.545 0.000 1.327 63 I CB -0.523 37.072 38.000 -0.675 0.000 1.034 63 I HN 0.387 nan 8.210 nan 0.000 0.405 64 E N -0.070 119.991 120.200 -0.232 0.000 2.265 64 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 64 E C 2.099 178.639 176.600 -0.101 0.000 0.996 64 E CA 1.578 57.892 56.400 -0.143 0.000 0.832 64 E CB -0.172 29.453 29.700 -0.126 0.000 0.756 64 E HN 0.547 nan 8.360 nan 0.000 0.491 65 T N 1.527 116.017 114.554 -0.107 0.000 2.851 65 T HA -0.026 4.324 4.350 -0.001 0.000 0.262 65 T C 2.018 176.689 174.700 -0.049 0.000 1.043 65 T CA 0.495 62.560 62.100 -0.058 0.000 1.140 65 T CB -0.067 68.775 68.868 -0.043 0.000 0.872 65 T HN 0.091 nan 8.240 nan 0.000 0.446 66 L N 0.868 122.044 121.223 -0.078 0.000 2.083 66 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 66 L C 2.602 179.442 176.870 -0.051 0.000 1.083 66 L CA 0.882 55.686 54.840 -0.060 0.000 0.752 66 L CB -0.716 41.312 42.059 -0.052 0.000 0.899 66 L HN 0.153 nan 8.230 nan 0.000 0.433 67 V N 0.067 119.949 119.914 -0.052 0.000 2.379 67 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 67 V C 2.708 178.789 176.094 -0.023 0.000 1.044 67 V CA 1.623 63.902 62.300 -0.035 0.000 1.036 67 V CB -0.716 31.083 31.823 -0.040 0.000 0.664 67 V HN 0.463 nan 8.190 nan 0.000 0.453 68 A N -0.497 122.310 122.820 -0.021 0.000 2.070 68 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 68 A C 1.805 179.399 177.584 0.017 0.000 1.159 68 A CA 1.339 53.374 52.037 -0.003 0.000 0.656 68 A CB -0.369 18.630 19.000 -0.002 0.000 0.800 68 A HN 0.450 nan 8.150 nan 0.000 0.453 69 L N -1.007 120.223 121.223 0.013 0.000 2.629 69 L HA 0.309 4.648 4.340 -0.001 0.000 0.230 69 L C 1.596 178.472 176.870 0.010 0.000 1.151 69 L CA 0.956 55.814 54.840 0.030 0.000 0.924 69 L CB -0.309 41.759 42.059 0.016 0.000 1.137 69 L HN 0.559 nan 8.230 nan 0.000 0.457 70 G N -1.374 107.425 108.800 -0.001 0.000 2.157 70 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 70 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 70 G C 0.574 175.444 174.900 -0.049 0.000 0.979 70 G CA 0.150 45.245 45.100 -0.008 0.000 0.650 70 G HN 0.652 nan 8.290 nan 0.000 0.529 71 A N -0.434 122.339 122.820 -0.078 0.000 2.272 71 A HA 0.732 5.052 4.320 -0.001 0.000 0.275 71 A C 0.288 177.832 177.584 -0.068 0.000 1.096 71 A CA 0.068 52.023 52.037 -0.137 0.000 0.822 71 A CB 0.597 19.505 19.000 -0.153 0.000 1.088 71 A HN 0.401 nan 8.150 nan 0.000 0.495 72 E N -0.389 119.767 120.200 -0.074 0.000 2.191 72 E HA 0.477 4.826 4.350 -0.001 0.000 0.263 72 E C -1.212 175.538 176.600 0.250 0.000 0.881 72 E CA -0.494 55.955 56.400 0.081 0.000 0.757 72 E CB 1.855 31.603 29.700 0.080 0.000 1.147 72 E HN 0.651 nan 8.360 nan 0.000 0.414 73 V N 1.482 121.581 119.914 0.309 0.000 3.001 73 V HA 0.724 4.843 4.120 -0.001 0.000 0.314 73 V C -1.214 175.028 176.094 0.245 0.000 1.099 73 V CA -0.820 61.709 62.300 0.382 0.000 0.989 73 V CB 2.144 34.164 31.823 0.328 0.000 1.040 73 V HN 0.630 nan 8.190 nan 0.000 0.434 74 R N 3.603 124.213 120.500 0.184 0.000 2.514 74 R HA 0.409 4.749 4.340 -0.001 0.000 0.296 74 R C -1.394 175.011 176.300 0.174 0.000 1.012 74 R CA -0.403 55.721 56.100 0.039 0.000 0.897 74 R CB 2.037 32.113 30.300 -0.375 0.000 1.184 74 R HN 0.888 nan 8.270 nan 0.000 0.440 75 W N 1.659 122.981 121.300 0.036 0.000 2.594 75 W HA 0.524 5.184 4.660 -0.000 0.000 0.365 75 W C -0.189 176.361 176.519 0.052 0.000 1.196 75 W CA -0.181 57.171 57.345 0.012 0.000 1.258 75 W CB 2.285 31.735 29.460 -0.016 0.000 1.405 75 W HN 0.619 nan 8.180 nan 0.000 0.640 76 S N 0.582 116.298 115.700 0.027 0.000 2.565 76 S HA 0.263 4.733 4.470 -0.001 0.000 0.274 76 S C -1.109 173.486 174.600 -0.007 0.000 1.144 76 S CA -0.786 57.416 58.200 0.005 0.000 0.849 76 S CB 1.477 64.551 63.200 -0.210 0.000 1.103 76 S HN 0.346 nan 8.310 nan 0.000 0.455 77 S N -0.308 115.409 115.700 0.028 0.000 2.652 77 S HA 0.465 4.934 4.470 -0.001 0.000 0.270 77 S C 1.147 175.738 174.600 -0.015 0.000 1.243 77 S CA -0.185 58.051 58.200 0.060 0.000 0.999 77 S CB 0.254 63.523 63.200 0.115 0.000 0.973 77 S HN 1.488 nan 8.310 nan 0.000 0.544 78 C N 2.134 121.412 119.300 -0.035 0.000 2.884 78 C HA 0.550 5.010 4.460 -0.001 0.000 0.287 78 C C 0.385 175.490 174.990 0.193 0.000 1.310 78 C CA -0.987 58.086 59.018 0.091 0.000 1.725 78 C CB -1.927 25.745 27.740 -0.113 0.000 2.060 78 C HN 0.692 nan 8.230 nan 0.000 0.618 79 N N 1.115 119.924 118.700 0.181 0.000 2.287 79 N HA 0.356 5.095 4.740 -0.001 0.000 0.289 79 N C 0.513 176.060 175.510 0.061 0.000 1.066 79 N CA -0.331 52.767 53.050 0.081 0.000 0.841 79 N CB 1.808 40.431 38.487 0.227 0.000 1.599 79 N HN 0.419 nan 8.380 nan 0.000 0.476 80 I N -0.729 119.731 120.570 -0.182 0.000 3.111 80 I HA 0.069 4.239 4.170 -0.001 0.000 0.272 80 I C -0.054 176.017 176.117 -0.078 0.000 1.268 80 I CA 0.912 62.076 61.300 -0.226 0.000 1.467 80 I CB -0.149 37.571 38.000 -0.465 0.000 1.087 80 I HN 0.231 nan 8.210 nan 0.000 0.467 81 F N 1.317 121.305 119.950 0.064 0.000 2.740 81 F HA 0.174 4.701 4.527 -0.001 0.000 0.304 81 F C 2.739 178.607 175.800 0.114 0.000 1.098 81 F CA 0.148 58.198 58.000 0.084 0.000 1.258 81 F CB -0.646 38.404 39.000 0.082 0.000 1.061 81 F HN 0.144 nan 8.300 nan 0.000 0.598 82 S N -0.808 115.091 115.700 0.333 0.000 2.474 82 S HA -0.070 4.399 4.470 -0.001 0.000 0.235 82 S C 0.995 175.743 174.600 0.247 0.000 0.997 82 S CA 0.525 58.904 58.200 0.298 0.000 0.949 82 S CB -1.244 62.241 63.200 0.475 0.000 0.766 82 S HN 0.159 nan 8.310 nan 0.000 0.517 83 T N 2.533 117.221 114.554 0.224 0.000 2.940 83 T HA 0.158 4.507 4.350 -0.001 0.000 0.309 83 T C -0.239 174.569 174.700 0.181 0.000 1.056 83 T CA 0.212 62.429 62.100 0.196 0.000 1.137 83 T CB 0.659 69.634 68.868 0.178 0.000 0.976 83 T HN 0.405 nan 8.240 nan 0.000 0.547 84 Q N 1.698 121.599 119.800 0.167 0.000 2.425 84 Q HA 0.173 4.513 4.340 -0.001 0.000 0.254 84 Q C 0.368 176.490 176.000 0.204 0.000 1.032 84 Q CA -0.482 55.425 55.803 0.173 0.000 0.798 84 Q CB 0.869 29.726 28.738 0.199 0.000 1.210 84 Q HN 0.528 nan 8.270 nan 0.000 0.491 85 D N 1.023 121.532 120.400 0.183 0.000 2.190 85 D HA -0.219 4.421 4.640 -0.001 0.000 0.200 85 D C 1.563 177.971 176.300 0.179 0.000 0.992 85 D CA 1.409 55.520 54.000 0.185 0.000 0.854 85 D CB 0.240 41.151 40.800 0.184 0.000 0.936 85 D HN 0.681 nan 8.370 nan 0.000 0.462 86 H N 0.136 119.137 119.070 -0.115 0.000 2.428 86 H HA 0.208 4.763 4.556 -0.001 0.000 0.296 86 H C 1.849 177.054 175.328 -0.206 0.000 1.062 86 H CA 1.177 57.101 56.048 -0.206 0.000 1.350 86 H CB -0.841 28.550 29.762 -0.618 0.000 1.403 86 H HN 0.068 nan 8.280 nan 0.000 0.533 87 A N 1.586 124.265 122.820 -0.235 0.000 1.897 87 A HA 0.163 4.483 4.320 -0.001 0.000 0.215 87 A C 2.736 180.226 177.584 -0.157 0.000 1.181 87 A CA 1.726 53.567 52.037 -0.327 0.000 0.620 87 A CB -1.021 17.819 19.000 -0.267 0.000 0.821 87 A HN 0.593 nan 8.150 nan 0.000 0.443 88 A N 0.001 122.794 122.820 -0.046 0.000 1.898 88 A HA 0.184 4.503 4.320 -0.001 0.000 0.216 88 A C 2.491 180.027 177.584 -0.080 0.000 1.181 88 A CA 1.973 53.993 52.037 -0.028 0.000 0.620 88 A CB -0.993 18.054 19.000 0.077 0.000 0.819 88 A HN 1.007 nan 8.150 nan 0.000 0.442 89 A N 0.008 122.798 122.820 -0.051 0.000 1.908 89 A HA 0.111 4.431 4.320 -0.001 0.000 0.218 89 A C 2.521 180.021 177.584 -0.140 0.000 1.181 89 A CA 2.245 54.233 52.037 -0.083 0.000 0.627 89 A CB -1.080 17.920 19.000 0.000 0.000 0.818 89 A HN 1.084 nan 8.150 nan 0.000 0.445 90 A N -0.190 122.549 122.820 -0.134 0.000 1.908 90 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 90 A C 2.033 179.517 177.584 -0.165 0.000 1.181 90 A CA 1.710 53.661 52.037 -0.143 0.000 0.627 90 A CB -0.484 18.415 19.000 -0.167 0.000 0.818 90 A HN 0.405 nan 8.150 nan 0.000 0.445 91 I N -0.126 120.333 120.570 -0.184 0.000 2.202 91 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 91 I C 2.948 178.929 176.117 -0.227 0.000 1.091 91 I CA 1.360 62.545 61.300 -0.191 0.000 1.368 91 I CB -1.591 36.292 38.000 -0.195 0.000 1.058 91 I HN 0.368 nan 8.210 nan 0.000 0.410 92 A N 0.871 123.501 122.820 -0.317 0.000 1.858 92 A HA -0.270 4.050 4.320 -0.001 0.000 0.216 92 A C 2.391 179.664 177.584 -0.518 0.000 1.190 92 A CA 2.136 53.823 52.037 -0.583 0.000 0.617 92 A CB -0.658 17.767 19.000 -0.959 0.000 0.827 92 A HN 0.402 nan 8.150 nan 0.000 0.443 93 K N -0.020 120.161 120.400 -0.366 0.000 2.280 93 K HA 0.032 4.352 4.320 -0.001 0.000 0.202 93 K C 1.548 178.064 176.600 -0.140 0.000 1.047 93 K CA 1.215 57.373 56.287 -0.214 0.000 0.942 93 K CB -0.300 32.120 32.500 -0.134 0.000 0.739 93 K HN 0.338 nan 8.250 nan 0.000 0.457 94 A N -0.068 122.664 122.820 -0.147 0.000 2.238 94 A HA 0.244 4.563 4.320 -0.001 0.000 0.208 94 A C 1.442 178.978 177.584 -0.080 0.000 1.177 94 A CA 0.642 52.618 52.037 -0.101 0.000 0.804 94 A CB -0.527 18.409 19.000 -0.106 0.000 0.823 94 A HN 0.577 nan 8.150 nan 0.000 0.482 95 G N -1.203 107.542 108.800 -0.092 0.000 2.175 95 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 95 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 95 G C 0.081 174.959 174.900 -0.036 0.000 0.982 95 G CA 0.148 45.222 45.100 -0.043 0.000 0.641 95 G HN 0.443 nan 8.290 nan 0.000 0.527 96 I N 3.258 123.784 120.570 -0.074 0.000 2.352 96 I HA 0.316 4.486 4.170 -0.001 0.000 0.290 96 I C -1.723 174.363 176.117 -0.051 0.000 1.036 96 I CA -2.320 58.953 61.300 -0.045 0.000 1.336 96 I CB 1.311 39.271 38.000 -0.067 0.000 1.407 96 I HN -0.117 nan 8.210 nan 0.000 0.497 97 P HA 0.032 nan 4.420 nan 0.000 0.273 97 P C -0.538 176.765 177.300 0.005 0.000 1.319 97 P CA 0.142 63.244 63.100 0.003 0.000 0.885 97 P CB 0.811 32.614 31.700 0.170 0.000 1.015 98 V N 5.580 125.390 119.914 -0.172 0.000 2.459 98 V HA 0.518 4.638 4.120 -0.001 0.000 0.295 98 V C -1.160 174.822 176.094 -0.186 0.000 1.029 98 V CA -0.847 61.451 62.300 -0.003 0.000 0.874 98 V CB 0.677 32.502 31.823 0.004 0.000 0.985 98 V HN 0.215 nan 8.190 nan 0.000 0.438 99 F N 6.507 126.570 119.950 0.189 0.000 2.453 99 F HA 0.850 5.377 4.527 -0.001 0.000 0.358 99 F C 0.342 176.290 175.800 0.247 0.000 1.129 99 F CA 0.063 58.222 58.000 0.265 0.000 1.200 99 F CB 1.360 40.435 39.000 0.126 0.000 1.431 99 F HN 0.783 nan 8.300 nan 0.000 0.503 100 A N 2.408 125.477 122.820 0.416 0.000 2.605 100 A HA 0.810 5.130 4.320 -0.001 0.000 0.294 100 A C -2.161 175.671 177.584 0.412 0.000 1.062 100 A CA -0.765 51.431 52.037 0.265 0.000 0.682 100 A CB 1.204 20.312 19.000 0.180 0.000 1.278 100 A HN 0.720 nan 8.150 nan 0.000 0.410 101 W N 0.974 122.392 121.300 0.198 0.000 3.275 101 W HA 0.677 5.337 4.660 -0.001 0.000 0.306 101 W C -1.026 175.611 176.519 0.196 0.000 1.259 101 W CA -0.735 56.715 57.345 0.175 0.000 1.194 101 W CB 0.771 30.326 29.460 0.158 0.000 1.375 101 W HN 0.841 nan 8.180 nan 0.000 0.564 102 K N 1.804 122.420 120.400 0.361 0.000 2.350 102 K HA 0.457 4.777 4.320 -0.001 0.000 0.279 102 K C 0.952 177.789 176.600 0.395 0.000 1.027 102 K CA 0.858 57.322 56.287 0.296 0.000 0.969 102 K CB 0.408 33.068 32.500 0.267 0.000 0.954 102 K HN 1.603 nan 8.250 nan 0.000 0.474 103 G N 2.658 111.695 108.800 0.397 0.000 2.204 103 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.244 103 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.244 103 G C -0.454 174.669 174.900 0.372 0.000 1.062 103 G CA 0.300 45.691 45.100 0.485 0.000 0.798 103 G HN 0.722 nan 8.290 nan 0.000 0.496 104 E N 0.018 120.232 120.200 0.024 0.000 2.376 104 E HA 0.562 4.912 4.350 -0.001 0.000 0.254 104 E C 0.946 177.590 176.600 0.074 0.000 1.213 104 E CA 0.081 56.460 56.400 -0.035 0.000 0.945 104 E CB 0.509 29.865 29.700 -0.573 0.000 1.057 104 E HN 0.479 nan 8.360 nan 0.000 0.479 105 T N -2.035 112.595 114.554 0.127 0.000 2.925 105 T HA 0.139 4.488 4.350 -0.001 0.000 0.285 105 T C 0.454 175.192 174.700 0.062 0.000 1.021 105 T CA -0.896 61.258 62.100 0.090 0.000 1.042 105 T CB 1.258 70.204 68.868 0.130 0.000 1.037 105 T HN 0.219 nan 8.240 nan 0.000 0.481 106 D N 1.120 121.526 120.400 0.009 0.000 2.239 106 D HA -0.123 4.516 4.640 -0.001 0.000 0.202 106 D C 1.568 177.932 176.300 0.106 0.000 0.993 106 D CA 1.449 55.454 54.000 0.007 0.000 0.874 106 D CB 0.125 40.903 40.800 -0.036 0.000 0.922 106 D HN 0.709 nan 8.370 nan 0.000 0.464 107 E N 0.599 120.864 120.200 0.108 0.000 2.033 107 E HA -0.100 4.250 4.350 -0.001 0.000 0.189 107 E C 2.097 178.812 176.600 0.193 0.000 0.979 107 E CA 0.791 57.271 56.400 0.133 0.000 0.802 107 E CB -0.152 29.610 29.700 0.103 0.000 0.763 107 E HN 0.466 nan 8.360 nan 0.000 0.449 108 E N -0.100 120.225 120.200 0.208 0.000 2.106 108 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 108 E C 1.902 178.641 176.600 0.231 0.000 0.984 108 E CA 0.933 57.504 56.400 0.285 0.000 0.806 108 E CB -0.443 29.496 29.700 0.398 0.000 0.750 108 E HN 0.309 nan 8.360 nan 0.000 0.458 109 Y N 2.219 122.519 120.300 0.001 0.000 2.081 109 Y HA -0.263 4.286 4.550 -0.001 0.000 0.280 109 Y C 2.226 178.128 175.900 0.002 0.000 1.163 109 Y CA 1.624 59.684 58.100 -0.066 0.000 1.135 109 Y CB -0.341 38.058 38.460 -0.102 0.000 0.970 109 Y HN 0.003 nan 8.280 nan 0.000 0.498 110 L N -0.876 120.415 121.223 0.114 0.000 2.083 110 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 110 L C 2.287 179.157 176.870 -0.000 0.000 1.083 110 L CA 2.032 56.886 54.840 0.024 0.000 0.752 110 L CB -0.655 41.476 42.059 0.120 0.000 0.899 110 L HN 0.639 nan 8.230 nan 0.000 0.433 111 W N 0.273 121.541 121.300 -0.053 0.000 2.355 111 W HA -0.250 4.409 4.660 -0.001 0.000 0.309 111 W C 2.639 179.087 176.519 -0.117 0.000 1.206 111 W CA 1.938 59.259 57.345 -0.041 0.000 1.284 111 W CB -0.576 28.912 29.460 0.045 0.000 1.145 111 W HN 0.171 nan 8.180 nan 0.000 0.502 112 C N 0.442 119.737 119.300 -0.010 0.000 2.413 112 C HA -0.225 4.234 4.460 -0.001 0.000 0.276 112 C C 2.702 177.405 174.990 -0.479 0.000 1.236 112 C CA 1.315 60.187 59.018 -0.242 0.000 1.735 112 C CB -1.550 26.175 27.740 -0.025 0.000 2.031 112 C HN 0.377 nan 8.230 nan 0.000 0.474 113 I N 0.798 121.098 120.570 -0.450 0.000 2.179 113 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 113 I C 2.590 178.431 176.117 -0.459 0.000 1.088 113 I CA 1.438 62.469 61.300 -0.448 0.000 1.357 113 I CB -0.669 37.083 38.000 -0.413 0.000 1.051 113 I HN 0.391 nan 8.210 nan 0.000 0.409 114 E N 0.571 120.505 120.200 -0.444 0.000 2.204 114 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 114 E C 2.107 178.386 176.600 -0.536 0.000 0.990 114 E CA 0.856 57.006 56.400 -0.416 0.000 0.821 114 E CB -0.178 29.349 29.700 -0.289 0.000 0.750 114 E HN 0.533 nan 8.360 nan 0.000 0.477 115 Q N -0.295 119.006 119.800 -0.831 0.000 2.224 115 Q HA -0.070 4.270 4.340 -0.001 0.000 0.203 115 Q C 2.127 177.606 176.000 -0.867 0.000 0.970 115 Q CA 1.543 56.678 55.803 -1.112 0.000 0.865 115 Q CB -0.312 27.221 28.738 -2.008 0.000 0.922 115 Q HN 0.419 nan 8.270 nan 0.000 0.445 116 T N -2.780 111.389 114.554 -0.643 0.000 3.100 116 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 116 T C 1.827 176.314 174.700 -0.355 0.000 1.118 116 T CA -0.031 61.787 62.100 -0.469 0.000 1.058 116 T CB -0.124 68.535 68.868 -0.349 0.000 0.953 116 T HN 0.117 nan 8.240 nan 0.000 0.515 117 L N -0.022 120.986 121.223 -0.358 0.000 2.201 117 L HA 0.118 4.458 4.340 -0.001 0.000 0.212 117 L C 0.960 177.584 176.870 -0.409 0.000 1.105 117 L CA 0.836 55.458 54.840 -0.364 0.000 0.775 117 L CB -0.545 41.226 42.059 -0.480 0.000 0.913 117 L HN 0.403 nan 8.230 nan 0.000 0.440 118 H N -0.784 118.232 119.070 -0.090 0.000 2.589 118 H HA 0.379 4.935 4.556 -0.001 0.000 0.335 118 H C -0.852 174.454 175.328 -0.037 0.000 1.019 118 H CA -0.656 55.406 56.048 0.022 0.000 1.213 118 H CB 1.479 31.223 29.762 -0.031 0.000 1.472 118 H HN -0.179 nan 8.280 nan 0.000 0.508 119 F N 2.067 122.045 119.950 0.046 0.000 2.457 119 F HA 0.166 4.692 4.527 -0.001 0.000 0.330 119 F C 1.978 177.805 175.800 0.045 0.000 1.069 119 F CA -1.010 57.006 58.000 0.028 0.000 1.009 119 F CB 0.931 39.926 39.000 -0.008 0.000 1.276 119 F HN 0.353 nan 8.300 nan 0.000 0.492 120 K N 0.301 120.831 120.400 0.217 0.000 2.034 120 K HA -0.207 4.112 4.320 -0.001 0.000 0.214 120 K C 0.240 176.913 176.600 0.123 0.000 1.051 120 K CA 2.151 58.518 56.287 0.133 0.000 0.931 120 K CB -0.860 31.707 32.500 0.113 0.000 0.715 120 K HN 0.643 nan 8.250 nan 0.000 0.446 121 D N 0.103 120.583 120.400 0.134 0.000 2.491 121 D HA 0.381 5.020 4.640 -0.001 0.000 0.228 121 D C 0.641 176.993 176.300 0.087 0.000 1.183 121 D CA 0.036 54.090 54.000 0.089 0.000 0.827 121 D CB 0.587 41.424 40.800 0.063 0.000 0.989 121 D HN 0.459 nan 8.370 nan 0.000 0.494 122 G N 0.270 109.150 108.800 0.133 0.000 2.361 122 G HA2 0.156 4.116 3.960 -0.001 0.000 0.331 122 G HA3 0.156 4.116 3.960 -0.001 0.000 0.331 122 G C -3.265 171.746 174.900 0.185 0.000 1.324 122 G CA -1.113 44.064 45.100 0.128 0.000 0.984 122 G HN -0.025 nan 8.290 nan 0.000 0.586 123 P HA 0.462 nan 4.420 nan 0.000 0.276 123 P C 0.685 177.947 177.300 -0.064 0.000 1.261 123 P CA -0.584 62.555 63.100 0.066 0.000 0.800 123 P CB 0.625 32.321 31.700 -0.008 0.000 1.066 124 L N -0.178 120.996 121.223 -0.080 0.000 2.525 124 L HA 0.194 4.534 4.340 -0.001 0.000 0.278 124 L C 0.630 177.358 176.870 -0.236 0.000 1.218 124 L CA -0.027 54.664 54.840 -0.247 0.000 0.878 124 L CB -0.494 41.532 42.059 -0.055 0.000 1.127 124 L HN 0.324 nan 8.230 nan 0.000 0.492 125 N N 2.737 121.248 118.700 -0.315 0.000 2.200 125 N HA 0.303 5.043 4.740 -0.001 0.000 0.224 125 N C -0.574 174.855 175.510 -0.135 0.000 1.179 125 N CA -0.257 52.700 53.050 -0.155 0.000 0.877 125 N CB 0.683 39.121 38.487 -0.083 0.000 1.072 125 N HN 0.575 nan 8.380 nan 0.000 0.519 126 M N 0.711 120.185 119.600 -0.209 0.000 2.471 126 M HA 0.440 4.920 4.480 -0.001 0.000 0.284 126 M C -1.663 174.544 176.300 -0.155 0.000 1.203 126 M CA -0.434 54.765 55.300 -0.168 0.000 0.915 126 M CB 2.412 34.849 32.600 -0.272 0.000 1.734 126 M HN -0.062 nan 8.290 nan 0.000 0.485 127 I N 2.761 123.259 120.570 -0.120 0.000 2.465 127 I HA 0.514 4.684 4.170 -0.001 0.000 0.291 127 I C -0.959 175.075 176.117 -0.140 0.000 1.014 127 I CA -0.748 60.468 61.300 -0.139 0.000 1.093 127 I CB 2.471 40.405 38.000 -0.109 0.000 1.267 127 I HN 0.554 nan 8.210 nan 0.000 0.431 128 L N 6.075 127.179 121.223 -0.198 0.000 2.417 128 L HA 0.471 4.810 4.340 -0.001 0.000 0.259 128 L C -1.207 175.530 176.870 -0.221 0.000 1.023 128 L CA -0.249 54.495 54.840 -0.161 0.000 0.901 128 L CB 0.605 42.595 42.059 -0.116 0.000 1.227 128 L HN 0.501 nan 8.230 nan 0.000 0.454 129 D N 2.037 122.350 120.400 -0.145 0.000 2.268 129 D HA 0.335 4.975 4.640 -0.001 0.000 0.249 129 D C -1.244 175.014 176.300 -0.070 0.000 1.008 129 D CA -0.002 53.917 54.000 -0.136 0.000 0.939 129 D CB 2.102 42.834 40.800 -0.114 0.000 1.170 129 D HN 0.375 nan 8.370 nan 0.000 0.468 130 D N 0.661 121.021 120.400 -0.067 0.000 2.336 130 D HA 0.428 5.068 4.640 -0.001 0.000 0.248 130 D C 0.560 176.843 176.300 -0.027 0.000 1.326 130 D CA -0.278 53.690 54.000 -0.054 0.000 0.973 130 D CB 0.287 41.075 40.800 -0.021 0.000 1.255 130 D HN 0.572 nan 8.370 nan 0.000 0.558 131 G N 1.954 110.763 108.800 0.015 0.000 2.284 131 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.201 131 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.201 131 G C 1.078 176.062 174.900 0.141 0.000 0.998 131 G CA 0.440 45.669 45.100 0.216 0.000 0.651 131 G HN 1.519 nan 8.290 nan 0.000 0.489 132 G N -0.076 108.757 108.800 0.055 0.000 2.179 132 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 132 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 132 G C 0.780 175.698 174.900 0.029 0.000 0.977 132 G CA 1.202 46.316 45.100 0.022 0.000 0.641 132 G HN 0.633 nan 8.290 nan 0.000 0.533 133 D N -0.035 120.403 120.400 0.064 0.000 2.117 133 D HA -0.014 4.625 4.640 -0.001 0.000 0.197 133 D C 2.524 178.810 176.300 -0.024 0.000 0.987 133 D CA 1.031 55.067 54.000 0.059 0.000 0.829 133 D CB -0.150 40.731 40.800 0.136 0.000 0.961 133 D HN 0.447 nan 8.370 nan 0.000 0.460 134 L N 0.672 121.846 121.223 -0.081 0.000 2.027 134 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 134 L C 2.523 179.338 176.870 -0.092 0.000 1.074 134 L CA 1.784 56.541 54.840 -0.137 0.000 0.745 134 L CB -0.458 41.482 42.059 -0.198 0.000 0.898 134 L HN 0.163 nan 8.230 nan 0.000 0.433 135 T N -3.093 111.419 114.554 -0.070 0.000 2.867 135 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 135 T C 1.438 176.129 174.700 -0.016 0.000 1.057 135 T CA 1.849 63.927 62.100 -0.037 0.000 1.136 135 T CB -0.394 68.410 68.868 -0.107 0.000 0.874 135 T HN 0.378 nan 8.240 nan 0.000 0.466 136 N N 0.020 118.699 118.700 -0.034 0.000 2.300 136 N HA 0.180 4.919 4.740 -0.001 0.000 0.179 136 N C 1.645 177.183 175.510 0.048 0.000 1.016 136 N CA 0.676 53.723 53.050 -0.004 0.000 0.876 136 N CB -0.173 38.312 38.487 -0.004 0.000 0.979 136 N HN 0.279 nan 8.380 nan 0.000 0.432 137 L N 0.799 122.029 121.223 0.013 0.000 1.988 137 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 137 L C 1.696 178.587 176.870 0.036 0.000 1.071 137 L CA 1.376 56.217 54.840 0.002 0.000 0.744 137 L CB -0.389 41.615 42.059 -0.093 0.000 0.893 137 L HN 0.122 nan 8.230 nan 0.000 0.433 138 I N -0.379 120.182 120.570 -0.014 0.000 2.151 138 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 138 I C 2.598 178.766 176.117 0.085 0.000 1.080 138 I CA 1.740 63.045 61.300 0.008 0.000 1.339 138 I CB -1.768 36.223 38.000 -0.014 0.000 1.039 138 I HN 0.413 nan 8.210 nan 0.000 0.409 139 H N 0.662 119.732 119.070 0.001 0.000 2.352 139 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 139 H C 2.313 177.656 175.328 0.025 0.000 1.097 139 H CA 2.523 58.577 56.048 0.010 0.000 1.311 139 H CB -0.198 29.563 29.762 -0.001 0.000 1.377 139 H HN 0.477 nan 8.280 nan 0.000 0.504 140 T N -3.082 111.562 114.554 0.151 0.000 3.037 140 T HA 0.109 4.459 4.350 -0.001 0.000 0.252 140 T C 1.740 176.489 174.700 0.082 0.000 1.073 140 T CA 0.516 62.673 62.100 0.095 0.000 1.091 140 T CB 0.399 69.312 68.868 0.076 0.000 0.935 140 T HN 0.010 nan 8.240 nan 0.000 0.488 141 K N -0.122 120.363 120.400 0.141 0.000 2.367 141 K HA 0.269 4.589 4.320 -0.001 0.000 0.198 141 K C 0.350 176.997 176.600 0.078 0.000 1.132 141 K CA 0.418 56.798 56.287 0.155 0.000 0.941 141 K CB 0.470 33.146 32.500 0.294 0.000 1.052 141 K HN 0.366 nan 8.250 nan 0.000 0.507 142 H N -0.685 118.373 119.070 -0.020 0.000 2.481 142 H HA 0.267 4.823 4.556 -0.001 0.000 0.273 142 H C -2.163 173.135 175.328 -0.050 0.000 1.145 142 H CA -2.146 53.884 56.048 -0.029 0.000 0.964 142 H CB 0.272 30.010 29.762 -0.040 0.000 1.722 142 H HN 0.067 nan 8.280 nan 0.000 0.573 143 P HA -0.233 nan 4.420 nan 0.000 0.218 143 P C 1.071 178.349 177.300 -0.036 0.000 1.147 143 P CA 1.457 64.534 63.100 -0.039 0.000 0.827 143 P CB 0.374 32.051 31.700 -0.037 0.000 0.778 144 Q N -0.843 118.953 119.800 -0.008 0.000 2.170 144 Q HA -0.090 4.250 4.340 -0.001 0.000 0.203 144 Q C 1.970 177.971 176.000 0.001 0.000 0.976 144 Q CA 1.177 56.978 55.803 -0.003 0.000 0.858 144 Q CB -1.076 27.666 28.738 0.008 0.000 0.907 144 Q HN 0.309 nan 8.270 nan 0.000 0.433 145 L N -0.599 120.632 121.223 0.012 0.000 2.418 145 L HA -0.018 4.321 4.340 -0.001 0.000 0.218 145 L C 1.619 178.464 176.870 -0.043 0.000 1.125 145 L CA -0.115 54.720 54.840 -0.008 0.000 0.835 145 L CB -0.276 41.774 42.059 -0.015 0.000 0.953 145 L HN 0.177 nan 8.230 nan 0.000 0.454 146 L N 0.453 121.633 121.223 -0.072 0.000 2.051 146 L HA -0.274 4.066 4.340 -0.001 0.000 0.214 146 L C 2.795 179.618 176.870 -0.078 0.000 1.076 146 L CA 2.262 57.026 54.840 -0.126 0.000 0.758 146 L CB -0.737 41.192 42.059 -0.217 0.000 0.890 146 L HN 0.441 nan 8.230 nan 0.000 0.433 147 S N -1.765 113.904 115.700 -0.051 0.000 2.561 147 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 147 S C 1.722 176.315 174.600 -0.012 0.000 0.977 147 S CA 0.495 58.678 58.200 -0.028 0.000 0.926 147 S CB -0.332 62.855 63.200 -0.021 0.000 0.769 147 S HN 0.403 nan 8.310 nan 0.000 0.533 148 G N 0.471 109.263 108.800 -0.013 0.000 3.020 148 G HA2 0.363 4.322 3.960 -0.001 0.000 0.217 148 G HA3 0.363 4.322 3.960 -0.001 0.000 0.217 148 G C 0.214 175.118 174.900 0.007 0.000 1.144 148 G CA -0.401 44.699 45.100 -0.000 0.000 0.760 148 G HN 0.522 nan 8.290 nan 0.000 0.548 149 I N 0.775 121.342 120.570 -0.004 0.000 2.352 149 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 149 I C 1.579 177.722 176.117 0.044 0.000 1.036 149 I CA -0.462 60.840 61.300 0.002 0.000 1.336 149 I CB 1.773 39.762 38.000 -0.019 0.000 1.407 149 I HN -0.007 nan 8.210 nan 0.000 0.497 150 R N 4.441 125.002 120.500 0.102 0.000 2.115 150 R HA 0.144 4.484 4.340 -0.001 0.000 0.226 150 R C 0.603 176.954 176.300 0.085 0.000 1.100 150 R CA 0.777 56.952 56.100 0.125 0.000 0.980 150 R CB 0.252 30.716 30.300 0.274 0.000 0.875 150 R HN 0.872 nan 8.270 nan 0.000 0.445 151 G N -0.786 108.051 108.800 0.061 0.000 2.547 151 G HA2 0.401 4.360 3.960 -0.001 0.000 0.291 151 G HA3 0.401 4.360 3.960 -0.001 0.000 0.291 151 G C -1.512 173.380 174.900 -0.013 0.000 1.471 151 G CA -0.852 44.261 45.100 0.021 0.000 0.798 151 G HN 0.039 nan 8.290 nan 0.000 0.504 152 I N 0.100 120.653 120.570 -0.029 0.000 2.648 152 I HA 0.650 4.819 4.170 -0.001 0.000 0.304 152 I C 0.023 176.097 176.117 -0.072 0.000 1.009 152 I CA -0.953 60.315 61.300 -0.053 0.000 1.114 152 I CB 2.361 40.329 38.000 -0.052 0.000 1.293 152 I HN 0.389 nan 8.210 nan 0.000 0.449 153 S N 3.109 118.765 115.700 -0.073 0.000 2.664 153 S HA 0.297 4.766 4.470 -0.001 0.000 0.262 153 S C -0.832 173.738 174.600 -0.049 0.000 1.229 153 S CA -0.474 57.691 58.200 -0.058 0.000 1.151 153 S CB 0.342 63.516 63.200 -0.043 0.000 1.054 153 S HN 0.567 nan 8.310 nan 0.000 0.483 154 E N 2.351 122.519 120.200 -0.054 0.000 2.204 154 E HA 0.408 4.758 4.350 -0.001 0.000 0.276 154 E C 0.558 177.153 176.600 -0.007 0.000 0.974 154 E CA -0.429 55.944 56.400 -0.045 0.000 0.815 154 E CB 0.926 30.581 29.700 -0.075 0.000 1.119 154 E HN 0.715 nan 8.360 nan 0.000 0.393 155 E N 1.698 121.902 120.200 0.007 0.000 2.641 155 E HA 0.141 4.491 4.350 -0.001 0.000 0.224 155 E C -0.142 176.461 176.600 0.004 0.000 0.951 155 E CA -0.341 56.080 56.400 0.035 0.000 1.102 155 E CB 0.727 30.480 29.700 0.088 0.000 1.091 155 E HN 0.299 nan 8.360 nan 0.000 0.507 156 T N 0.479 115.008 114.554 -0.041 0.000 2.875 156 T HA 0.173 4.523 4.350 -0.001 0.000 0.284 156 T C 0.964 175.658 174.700 -0.010 0.000 0.995 156 T CA -0.044 62.001 62.100 -0.092 0.000 1.060 156 T CB 1.592 70.291 68.868 -0.282 0.000 0.967 156 T HN 0.096 nan 8.240 nan 0.000 0.476 157 T N 3.141 117.703 114.554 0.013 0.000 2.665 157 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 157 T C 2.065 176.845 174.700 0.132 0.000 1.035 157 T CA 2.033 64.184 62.100 0.085 0.000 1.151 157 T CB -0.456 68.459 68.868 0.079 0.000 0.862 157 T HN 0.670 nan 8.240 nan 0.000 0.438 158 T N 1.037 115.641 114.554 0.084 0.000 2.777 158 T HA 0.021 4.371 4.350 -0.001 0.000 0.266 158 T C 2.318 177.076 174.700 0.097 0.000 1.040 158 T CA 1.245 63.393 62.100 0.081 0.000 1.141 158 T CB -0.859 68.013 68.868 0.006 0.000 0.868 158 T HN 0.541 nan 8.240 nan 0.000 0.444 159 G N 0.927 109.767 108.800 0.066 0.000 2.421 159 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 159 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 159 G C 1.692 176.614 174.900 0.037 0.000 1.171 159 G CA 0.793 45.923 45.100 0.050 0.000 0.775 159 G HN 0.422 nan 8.290 nan 0.000 0.543 160 V N 0.447 120.384 119.914 0.038 0.000 2.490 160 V HA -0.188 3.932 4.120 -0.001 0.000 0.250 160 V C 2.352 178.507 176.094 0.102 0.000 1.061 160 V CA 2.264 64.550 62.300 -0.024 0.000 1.064 160 V CB -0.619 31.222 31.823 0.031 0.000 0.670 160 V HN 0.720 nan 8.190 nan 0.000 0.461 161 H N 0.463 119.605 119.070 0.120 0.000 2.321 161 H HA -0.215 4.340 4.556 -0.001 0.000 0.300 161 H C 2.325 177.732 175.328 0.132 0.000 1.087 161 H CA 1.961 58.125 56.048 0.193 0.000 1.319 161 H CB 0.075 29.921 29.762 0.140 0.000 1.379 161 H HN 0.492 nan 8.280 nan 0.000 0.501 162 N N 0.179 119.058 118.700 0.298 0.000 2.166 162 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 162 N C 1.970 177.526 175.510 0.076 0.000 1.019 162 N CA 1.143 54.293 53.050 0.166 0.000 0.856 162 N CB -0.218 38.311 38.487 0.070 0.000 0.993 162 N HN 0.423 nan 8.380 nan 0.000 0.426 163 L N -0.825 120.388 121.223 -0.016 0.000 2.027 163 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 163 L C 1.750 178.550 176.870 -0.116 0.000 1.074 163 L CA 1.106 55.860 54.840 -0.143 0.000 0.745 163 L CB -0.555 41.334 42.059 -0.283 0.000 0.898 163 L HN 0.251 nan 8.230 nan 0.000 0.433 164 Y N 0.132 120.419 120.300 -0.021 0.000 2.207 164 Y HA -0.322 4.227 4.550 -0.001 0.000 0.287 164 Y C 2.639 178.527 175.900 -0.020 0.000 1.156 164 Y CA 1.558 59.630 58.100 -0.047 0.000 1.182 164 Y CB -0.453 37.968 38.460 -0.064 0.000 0.979 164 Y HN 0.124 nan 8.280 nan 0.000 0.521 165 K N -0.145 120.361 120.400 0.176 0.000 2.025 165 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 165 K C 2.039 178.681 176.600 0.070 0.000 1.049 165 K CA 1.422 57.785 56.287 0.127 0.000 0.933 165 K CB -0.197 32.407 32.500 0.173 0.000 0.714 165 K HN 0.224 nan 8.250 nan 0.000 0.438 166 M N -0.012 119.610 119.600 0.035 0.000 2.080 166 M HA -0.234 4.246 4.480 -0.001 0.000 0.260 166 M C 2.374 178.682 176.300 0.012 0.000 1.068 166 M CA 1.475 56.775 55.300 0.001 0.000 1.109 166 M CB -0.278 32.281 32.600 -0.068 0.000 1.342 166 M HN 0.255 nan 8.290 nan 0.000 0.405 167 M N 0.074 119.679 119.600 0.008 0.000 2.086 167 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 167 M C 2.458 178.777 176.300 0.031 0.000 1.067 167 M CA 1.819 57.128 55.300 0.015 0.000 1.116 167 M CB -1.016 31.586 32.600 0.004 0.000 1.348 167 M HN 0.353 nan 8.290 nan 0.000 0.407 168 A N 0.462 123.309 122.820 0.045 0.000 2.084 168 A HA -0.178 4.141 4.320 -0.001 0.000 0.221 168 A C 1.564 179.167 177.584 0.032 0.000 1.161 168 A CA 1.744 53.804 52.037 0.039 0.000 0.653 168 A CB -0.627 18.399 19.000 0.044 0.000 0.802 168 A HN 0.591 nan 8.150 nan 0.000 0.457 169 N N -1.395 117.326 118.700 0.034 0.000 2.205 169 N HA 0.210 4.949 4.740 -0.001 0.000 0.201 169 N C 0.969 176.498 175.510 0.032 0.000 1.128 169 N CA 0.836 53.905 53.050 0.032 0.000 0.867 169 N CB 0.523 39.031 38.487 0.034 0.000 0.996 169 N HN 0.573 nan 8.380 nan 0.000 0.503 170 G N 1.377 110.196 108.800 0.032 0.000 2.198 170 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 170 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 170 G C 0.783 175.712 174.900 0.048 0.000 1.025 170 G CA 0.496 45.617 45.100 0.035 0.000 0.769 170 G HN 0.412 nan 8.290 nan 0.000 0.507 171 I N -0.726 119.877 120.570 0.055 0.000 2.867 171 I HA 0.245 4.415 4.170 -0.001 0.000 0.265 171 I C 1.699 177.909 176.117 0.155 0.000 1.162 171 I CA -0.153 61.200 61.300 0.089 0.000 1.471 171 I CB 0.040 38.083 38.000 0.070 0.000 1.123 171 I HN 0.201 nan 8.210 nan 0.000 0.440 172 L N 3.388 124.667 121.223 0.093 0.000 2.513 172 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 172 L C 0.671 177.671 176.870 0.217 0.000 1.187 172 L CA 0.495 55.414 54.840 0.133 0.000 0.895 172 L CB 0.347 42.413 42.059 0.011 0.000 1.147 172 L HN 0.215 nan 8.230 nan 0.000 0.483 173 K N 4.294 124.932 120.400 0.395 0.000 2.402 173 K HA 0.214 4.533 4.320 -0.001 0.000 0.204 173 K C -0.441 176.211 176.600 0.086 0.000 1.056 173 K CA 0.116 56.477 56.287 0.122 0.000 1.069 173 K CB 0.986 33.452 32.500 -0.057 0.000 0.888 173 K HN 0.432 nan 8.250 nan 0.000 0.546 174 V N 0.887 120.892 119.914 0.152 0.000 2.841 174 V HA 0.521 4.640 4.120 -0.001 0.000 0.310 174 V C -3.071 173.078 176.094 0.092 0.000 1.090 174 V CA -2.603 59.757 62.300 0.101 0.000 0.930 174 V CB 2.626 34.507 31.823 0.097 0.000 1.014 174 V HN -0.132 nan 8.190 nan 0.000 0.425 175 P HA 0.379 nan 4.420 nan 0.000 0.263 175 P C -0.671 176.672 177.300 0.072 0.000 1.195 175 P CA 0.523 63.706 63.100 0.138 0.000 0.762 175 P CB 0.650 32.460 31.700 0.184 0.000 0.799 176 A N 4.213 127.059 122.820 0.043 0.000 2.354 176 A HA 0.771 5.090 4.320 -0.001 0.000 0.321 176 A C -0.730 176.836 177.584 -0.030 0.000 1.125 176 A CA -0.787 51.225 52.037 -0.043 0.000 0.799 176 A CB 1.046 19.972 19.000 -0.124 0.000 1.293 176 A HN 0.463 nan 8.150 nan 0.000 0.452 177 I N 1.764 122.284 120.570 -0.083 0.000 2.436 177 I HA 0.199 4.368 4.170 -0.001 0.000 0.289 177 I C -0.637 175.429 176.117 -0.085 0.000 1.010 177 I CA -0.753 60.506 61.300 -0.068 0.000 1.098 177 I CB 1.966 39.904 38.000 -0.103 0.000 1.266 177 I HN 0.717 nan 8.210 nan 0.000 0.434 178 N N 6.217 124.850 118.700 -0.111 0.000 2.415 178 N HA 0.112 4.851 4.740 -0.001 0.000 0.250 178 N C 0.279 175.865 175.510 0.128 0.000 1.127 178 N CA 0.090 53.106 53.050 -0.057 0.000 0.945 178 N CB 1.321 39.712 38.487 -0.159 0.000 1.196 178 N HN 0.385 nan 8.380 nan 0.000 0.499 179 V N 3.597 123.566 119.914 0.091 0.000 3.174 179 V HA -0.055 4.064 4.120 -0.001 0.000 0.254 179 V C 2.028 178.197 176.094 0.126 0.000 1.120 179 V CA 0.901 63.270 62.300 0.115 0.000 1.114 179 V CB -0.699 31.173 31.823 0.081 0.000 0.756 179 V HN 0.709 nan 8.190 nan 0.000 0.467 180 N N 0.781 119.553 118.700 0.121 0.000 2.166 180 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 180 N C 1.231 176.827 175.510 0.143 0.000 1.019 180 N CA 1.470 54.587 53.050 0.111 0.000 0.856 180 N CB -0.060 38.486 38.487 0.098 0.000 0.993 180 N HN 0.335 nan 8.380 nan 0.000 0.426 181 D N 0.089 120.631 120.400 0.237 0.000 2.352 181 D HA 0.078 4.718 4.640 -0.001 0.000 0.236 181 D C -0.404 175.961 176.300 0.108 0.000 1.148 181 D CA 0.206 54.344 54.000 0.230 0.000 0.844 181 D CB 0.060 41.144 40.800 0.473 0.000 0.933 181 D HN 0.200 nan 8.370 nan 0.000 0.507 182 S N -0.450 115.315 115.700 0.109 0.000 2.584 182 S HA 0.122 4.592 4.470 -0.001 0.000 0.273 182 S C 1.920 176.525 174.600 0.009 0.000 1.311 182 S CA -0.784 57.444 58.200 0.048 0.000 1.034 182 S CB 2.385 65.621 63.200 0.059 0.000 0.939 182 S HN -0.076 nan 8.310 nan 0.000 0.513 183 V N 2.473 122.355 119.914 -0.053 0.000 2.343 183 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 183 V C 2.610 178.771 176.094 0.112 0.000 1.051 183 V CA 2.224 64.476 62.300 -0.080 0.000 1.036 183 V CB -1.682 29.881 31.823 -0.435 0.000 0.654 183 V HN 1.065 nan 8.190 nan 0.000 0.451 184 T N -2.147 112.392 114.554 -0.026 0.000 3.007 184 T HA -0.163 4.187 4.350 -0.001 0.000 0.270 184 T C 1.767 176.446 174.700 -0.035 0.000 1.107 184 T CA 1.256 63.218 62.100 -0.231 0.000 1.118 184 T CB -0.030 68.606 68.868 -0.387 0.000 0.889 184 T HN 0.363 nan 8.240 nan 0.000 0.506 185 K N 0.999 121.429 120.400 0.050 0.000 2.102 185 K HA 0.173 4.493 4.320 -0.001 0.000 0.206 185 K C 2.676 179.342 176.600 0.111 0.000 1.031 185 K CA 1.040 57.362 56.287 0.058 0.000 0.962 185 K CB -0.640 31.888 32.500 0.046 0.000 0.811 185 K HN 0.288 nan 8.250 nan 0.000 0.453 186 S N 1.125 116.878 115.700 0.088 0.000 2.351 186 S HA -0.105 4.365 4.470 -0.001 0.000 0.220 186 S C 1.704 176.295 174.600 -0.015 0.000 1.035 186 S CA 1.465 59.690 58.200 0.042 0.000 1.031 186 S CB -0.088 63.129 63.200 0.027 0.000 0.928 186 S HN 0.229 nan 8.310 nan 0.000 0.433 187 K N 0.157 120.543 120.400 -0.024 0.000 2.362 187 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 187 K C 1.397 177.677 176.600 -0.532 0.000 1.046 187 K CA 0.851 56.958 56.287 -0.299 0.000 0.952 187 K CB -0.448 31.825 32.500 -0.379 0.000 0.753 187 K HN 0.495 nan 8.250 nan 0.000 0.466 188 F N 0.205 120.116 119.950 -0.066 0.000 2.490 188 F HA 0.062 4.588 4.527 -0.001 0.000 0.280 188 F C 2.161 177.993 175.800 0.054 0.000 1.030 188 F CA 0.158 58.238 58.000 0.133 0.000 1.367 188 F CB -0.526 38.567 39.000 0.154 0.000 1.131 188 F HN -0.048 nan 8.300 nan 0.000 0.632 189 D N 0.805 121.319 120.400 0.189 0.000 2.077 189 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 189 D C 1.630 177.963 176.300 0.056 0.000 0.983 189 D CA 1.815 55.885 54.000 0.117 0.000 0.841 189 D CB -0.449 40.407 40.800 0.092 0.000 0.992 189 D HN -0.001 nan 8.370 nan 0.000 0.450 190 N N 0.178 118.903 118.700 0.042 0.000 2.060 190 N HA -0.159 4.580 4.740 -0.001 0.000 0.195 190 N C 1.661 177.106 175.510 -0.108 0.000 1.028 190 N CA 1.245 54.299 53.050 0.007 0.000 0.861 190 N CB -0.553 37.918 38.487 -0.027 0.000 1.029 190 N HN 0.299 nan 8.380 nan 0.000 0.428 191 L N -0.843 120.246 121.223 -0.224 0.000 2.062 191 L HA 0.043 4.382 4.340 -0.001 0.000 0.202 191 L C 1.630 178.310 176.870 -0.316 0.000 1.079 191 L CA 1.436 56.060 54.840 -0.360 0.000 0.755 191 L CB -0.950 40.739 42.059 -0.617 0.000 0.913 191 L HN 0.052 nan 8.230 nan 0.000 0.445 192 Y N 0.507 120.721 120.300 -0.144 0.000 2.293 192 Y HA 0.051 4.601 4.550 -0.000 0.000 0.291 192 Y C 2.462 178.243 175.900 -0.199 0.000 1.137 192 Y CA 0.847 58.872 58.100 -0.124 0.000 1.202 192 Y CB -1.483 36.947 38.460 -0.051 0.000 0.990 192 Y HN 0.290 nan 8.280 nan 0.000 0.537 193 G N -0.669 108.005 108.800 -0.210 0.000 2.511 193 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.216 193 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.216 193 G C 1.769 176.212 174.900 -0.762 0.000 1.218 193 G CA 1.409 46.032 45.100 -0.795 0.000 0.788 193 G HN 0.465 nan 8.290 nan 0.000 0.560 194 C N 0.044 119.031 119.300 -0.520 0.000 2.410 194 C HA 0.045 4.504 4.460 -0.001 0.000 0.281 194 C C 2.794 177.743 174.990 -0.068 0.000 1.318 194 C CA 0.772 59.706 59.018 -0.140 0.000 1.776 194 C CB -1.007 26.718 27.740 -0.025 0.000 1.942 194 C HN 0.556 nan 8.230 nan 0.000 0.508 195 R N 0.844 121.298 120.500 -0.076 0.000 2.120 195 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 195 R C 1.932 178.248 176.300 0.026 0.000 1.123 195 R CA 1.587 57.682 56.100 -0.008 0.000 0.975 195 R CB -0.099 30.213 30.300 0.020 0.000 0.866 195 R HN 0.595 nan 8.270 nan 0.000 0.446 196 E N -0.973 119.227 120.200 -0.001 0.000 2.201 196 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 196 E C 1.534 178.172 176.600 0.063 0.000 0.957 196 E CA 0.928 57.352 56.400 0.039 0.000 0.858 196 E CB 0.445 30.159 29.700 0.025 0.000 0.816 196 E HN 0.354 nan 8.360 nan 0.000 0.475 197 S N 0.031 115.761 115.700 0.050 0.000 2.558 197 S HA -0.007 4.463 4.470 -0.001 0.000 0.217 197 S C 1.795 176.459 174.600 0.107 0.000 0.975 197 S CA -0.031 58.235 58.200 0.111 0.000 0.912 197 S CB 0.125 63.457 63.200 0.220 0.000 0.776 197 S HN 0.202 nan 8.310 nan 0.000 0.526 198 L N 1.845 123.122 121.223 0.089 0.000 2.023 198 L HA 0.206 4.546 4.340 -0.001 0.000 0.205 198 L C 2.105 179.021 176.870 0.077 0.000 1.073 198 L CA 1.662 56.552 54.840 0.083 0.000 0.745 198 L CB -0.642 41.459 42.059 0.070 0.000 0.900 198 L HN 0.256 nan 8.230 nan 0.000 0.435 199 I N -0.062 120.562 120.570 0.089 0.000 2.493 199 I HA -0.210 3.960 4.170 -0.001 0.000 0.254 199 I C 2.050 178.186 176.117 0.032 0.000 1.160 199 I CA 1.222 62.558 61.300 0.061 0.000 1.445 199 I CB -1.193 36.874 38.000 0.111 0.000 1.086 199 I HN 0.402 nan 8.210 nan 0.000 0.433 200 D N 1.412 121.848 120.400 0.061 0.000 2.097 200 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 200 D C 2.253 178.580 176.300 0.044 0.000 0.989 200 D CA 1.664 55.696 54.000 0.053 0.000 0.827 200 D CB -0.168 40.676 40.800 0.074 0.000 0.966 200 D HN 0.280 nan 8.370 nan 0.000 0.456 201 G N 0.664 109.498 108.800 0.056 0.000 2.421 201 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 201 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 201 G C 1.933 176.857 174.900 0.040 0.000 1.171 201 G CA 0.626 45.758 45.100 0.053 0.000 0.775 201 G HN 0.340 nan 8.290 nan 0.000 0.543 202 I N 0.349 120.941 120.570 0.037 0.000 2.208 202 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 202 I C 2.863 178.982 176.117 0.004 0.000 1.097 202 I CA 1.218 62.534 61.300 0.026 0.000 1.363 202 I CB -0.160 37.851 38.000 0.019 0.000 1.051 202 I HN 0.116 nan 8.210 nan 0.000 0.413 203 K N 0.579 120.970 120.400 -0.014 0.000 2.007 203 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 203 K C 2.232 178.826 176.600 -0.012 0.000 1.047 203 K CA 1.119 57.386 56.287 -0.033 0.000 0.937 203 K CB -0.298 32.164 32.500 -0.063 0.000 0.718 203 K HN 0.288 nan 8.250 nan 0.000 0.438 204 R N 0.462 120.964 120.500 0.004 0.000 2.127 204 R HA -0.116 4.224 4.340 -0.001 0.000 0.238 204 R C 2.313 178.619 176.300 0.010 0.000 1.134 204 R CA 1.322 57.429 56.100 0.012 0.000 0.975 204 R CB -0.232 30.082 30.300 0.025 0.000 0.865 204 R HN 0.200 nan 8.270 nan 0.000 0.447 205 A N -0.026 122.803 122.820 0.014 0.000 1.855 205 A HA -0.119 4.200 4.320 -0.001 0.000 0.213 205 A C 2.154 179.745 177.584 0.012 0.000 1.195 205 A CA 1.844 53.889 52.037 0.014 0.000 0.610 205 A CB -0.418 18.597 19.000 0.025 0.000 0.837 205 A HN 0.461 nan 8.150 nan 0.000 0.444 206 T N -5.928 108.633 114.554 0.012 0.000 2.990 206 T HA 0.155 4.505 4.350 -0.001 0.000 0.249 206 T C 0.309 175.007 174.700 -0.003 0.000 1.039 206 T CA 0.881 62.987 62.100 0.010 0.000 1.036 206 T CB 0.113 68.994 68.868 0.021 0.000 0.994 206 T HN 0.341 nan 8.240 nan 0.000 0.489 207 D N 0.617 121.009 120.400 -0.014 0.000 2.945 207 D HA -0.125 4.515 4.640 -0.001 0.000 0.225 207 D C 0.101 176.380 176.300 -0.035 0.000 1.158 207 D CA 0.512 54.495 54.000 -0.027 0.000 0.805 207 D CB -1.766 39.023 40.800 -0.018 0.000 1.098 207 D HN 0.512 nan 8.370 nan 0.000 0.426 208 V N 0.631 120.525 119.914 -0.033 0.000 2.924 208 V HA 0.233 4.353 4.120 -0.001 0.000 0.305 208 V C 0.728 176.784 176.094 -0.063 0.000 1.073 208 V CA -0.284 61.997 62.300 -0.033 0.000 1.098 208 V CB 1.511 33.325 31.823 -0.015 0.000 1.000 208 V HN 0.235 nan 8.190 nan 0.000 0.484 209 M N 6.181 125.750 119.600 -0.052 0.000 2.120 209 M HA 0.307 4.787 4.480 -0.001 0.000 0.354 209 M C 0.405 176.669 176.300 -0.061 0.000 1.287 209 M CA -0.257 55.002 55.300 -0.069 0.000 1.103 209 M CB 0.837 33.414 32.600 -0.039 0.000 1.623 209 M HN 0.621 nan 8.290 nan 0.000 0.471 210 I N 3.280 123.793 120.570 -0.096 0.000 2.286 210 I HA 0.011 4.181 4.170 -0.001 0.000 0.245 210 I C 1.351 177.481 176.117 0.021 0.000 1.104 210 I CA 0.577 61.852 61.300 -0.041 0.000 1.397 210 I CB -1.663 36.304 38.000 -0.055 0.000 1.072 210 I HN 0.817 nan 8.210 nan 0.000 0.417 211 A N 0.857 123.701 122.820 0.040 0.000 2.567 211 A HA 0.316 4.635 4.320 -0.001 0.000 0.240 211 A C 1.556 179.159 177.584 0.032 0.000 1.053 211 A CA 0.895 52.969 52.037 0.063 0.000 0.755 211 A CB -0.558 18.484 19.000 0.070 0.000 0.978 211 A HN 0.835 nan 8.150 nan 0.000 0.507 212 G N 1.606 110.426 108.800 0.033 0.000 2.162 212 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 212 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 212 G C 0.271 175.174 174.900 0.006 0.000 0.976 212 G CA 0.839 45.950 45.100 0.017 0.000 0.655 212 G HN 0.815 nan 8.290 nan 0.000 0.533 213 K N -0.287 120.114 120.400 0.002 0.000 2.123 213 K HA 0.628 4.948 4.320 -0.001 0.000 0.248 213 K C -0.070 176.510 176.600 -0.032 0.000 0.969 213 K CA -0.815 55.462 56.287 -0.017 0.000 0.882 213 K CB 2.477 34.964 32.500 -0.023 0.000 1.080 213 K HN 0.015 nan 8.250 nan 0.000 0.441 214 V N 1.830 121.705 119.914 -0.065 0.000 2.348 214 V HA 0.265 4.384 4.120 -0.001 0.000 0.270 214 V C -0.176 175.813 176.094 -0.175 0.000 1.037 214 V CA -0.657 61.585 62.300 -0.097 0.000 0.872 214 V CB 0.866 32.628 31.823 -0.102 0.000 1.002 214 V HN 0.806 nan 8.190 nan 0.000 0.464 215 A N 5.573 128.303 122.820 -0.149 0.000 2.271 215 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 215 A C -0.556 176.888 177.584 -0.234 0.000 1.245 215 A CA -0.469 51.451 52.037 -0.196 0.000 0.857 215 A CB 1.123 20.066 19.000 -0.094 0.000 1.175 215 A HN 0.612 nan 8.150 nan 0.000 0.512 216 V N 3.728 123.421 119.914 -0.370 0.000 2.370 216 V HA 0.362 4.482 4.120 -0.001 0.000 0.279 216 V C -0.217 175.788 176.094 -0.149 0.000 1.029 216 V CA -0.392 61.739 62.300 -0.282 0.000 0.870 216 V CB 1.294 32.882 31.823 -0.391 0.000 0.984 216 V HN 0.604 nan 8.190 nan 0.000 0.451 217 V N 4.468 124.318 119.914 -0.106 0.000 2.384 217 V HA 0.667 4.786 4.120 -0.001 0.000 0.287 217 V C 0.458 176.532 176.094 -0.033 0.000 1.020 217 V CA -0.608 61.656 62.300 -0.060 0.000 0.850 217 V CB 1.718 33.494 31.823 -0.078 0.000 0.987 217 V HN 0.950 nan 8.190 nan 0.000 0.436 218 A N 4.118 126.934 122.820 -0.005 0.000 2.269 218 A HA 0.785 5.105 4.320 -0.001 0.000 0.302 218 A C 0.675 178.269 177.584 0.017 0.000 1.266 218 A CA 0.362 52.399 52.037 -0.001 0.000 0.894 218 A CB -0.024 18.974 19.000 -0.003 0.000 1.147 218 A HN 2.049 nan 8.150 nan 0.000 0.537 219 G N 0.700 109.519 108.800 0.031 0.000 3.039 219 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.686 219 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.686 219 G C -0.574 174.384 174.900 0.096 0.000 1.066 219 G CA -0.129 45.003 45.100 0.053 0.000 0.774 219 G HN 1.447 nan 8.290 nan 0.000 0.591 220 Y N 2.963 123.235 120.300 -0.046 0.000 2.751 220 Y HA 0.501 5.050 4.550 -0.001 0.000 0.289 220 Y C 1.462 177.337 175.900 -0.041 0.000 1.110 220 Y CA 0.259 58.324 58.100 -0.058 0.000 1.251 220 Y CB -0.042 38.387 38.460 -0.051 0.000 1.178 220 Y HN 0.906 nan 8.280 nan 0.000 0.540 221 G N -0.022 108.711 108.800 -0.112 0.000 2.489 221 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.271 221 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.271 221 G C 0.689 175.439 174.900 -0.251 0.000 1.427 221 G CA 0.105 45.123 45.100 -0.137 0.000 1.057 221 G HN 0.249 nan 8.290 nan 0.000 0.532 222 D N -1.127 119.162 120.400 -0.185 0.000 2.123 222 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 222 D C 2.719 178.892 176.300 -0.213 0.000 0.992 222 D CA 0.978 54.846 54.000 -0.221 0.000 0.833 222 D CB -0.226 40.477 40.800 -0.162 0.000 0.954 222 D HN 0.063 nan 8.370 nan 0.000 0.455 223 V N 0.967 120.799 119.914 -0.136 0.000 2.307 223 V HA -0.121 3.999 4.120 -0.001 0.000 0.245 223 V C 2.612 178.634 176.094 -0.120 0.000 1.045 223 V CA 1.948 64.192 62.300 -0.094 0.000 1.024 223 V CB -1.000 30.806 31.823 -0.028 0.000 0.651 223 V HN 0.214 nan 8.190 nan 0.000 0.449 224 G N -0.359 108.357 108.800 -0.142 0.000 2.422 224 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 224 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 224 G C 1.675 176.425 174.900 -0.251 0.000 1.146 224 G CA 0.825 45.844 45.100 -0.136 0.000 0.769 224 G HN 0.460 nan 8.290 nan 0.000 0.547 225 K N 0.033 120.134 120.400 -0.499 0.000 2.026 225 K HA -0.049 4.270 4.320 -0.001 0.000 0.208 225 K C 2.775 179.231 176.600 -0.239 0.000 1.048 225 K CA 1.050 56.983 56.287 -0.590 0.000 0.929 225 K CB -0.412 31.708 32.500 -0.633 0.000 0.713 225 K HN 0.274 nan 8.250 nan 0.000 0.439 226 G N 0.795 109.467 108.800 -0.212 0.000 2.402 226 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 226 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 226 G C 1.639 176.502 174.900 -0.062 0.000 1.162 226 G CA 0.965 45.985 45.100 -0.133 0.000 0.777 226 G HN 0.319 nan 8.290 nan 0.000 0.539 227 C N 0.973 120.238 119.300 -0.059 0.000 2.453 227 C HA 0.214 4.674 4.460 -0.001 0.000 0.277 227 C C 3.541 178.523 174.990 -0.013 0.000 1.262 227 C CA 0.728 59.735 59.018 -0.018 0.000 1.718 227 C CB -0.980 26.750 27.740 -0.017 0.000 2.031 227 C HN 0.558 nan 8.230 nan 0.000 0.480 228 A N -0.099 122.690 122.820 -0.052 0.000 1.908 228 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 228 A C 2.151 179.773 177.584 0.063 0.000 1.181 228 A CA 2.082 54.059 52.037 -0.101 0.000 0.627 228 A CB -0.759 18.065 19.000 -0.294 0.000 0.818 228 A HN 0.741 nan 8.150 nan 0.000 0.445 229 Q N -0.895 118.965 119.800 0.100 0.000 2.079 229 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 229 Q C 2.285 178.325 176.000 0.065 0.000 0.974 229 Q CA 1.330 57.210 55.803 0.129 0.000 0.840 229 Q CB -0.317 28.470 28.738 0.082 0.000 0.898 229 Q HN 0.633 nan 8.270 nan 0.000 0.430 230 A N 0.644 123.493 122.820 0.048 0.000 1.883 230 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 230 A C 2.014 179.672 177.584 0.124 0.000 1.186 230 A CA 1.357 53.429 52.037 0.058 0.000 0.624 230 A CB -0.786 18.272 19.000 0.096 0.000 0.822 230 A HN 0.421 nan 8.150 nan 0.000 0.444 231 L N -1.266 120.040 121.223 0.138 0.000 2.093 231 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 231 L C 2.810 179.770 176.870 0.150 0.000 1.085 231 L CA 1.392 56.333 54.840 0.168 0.000 0.755 231 L CB -0.528 41.583 42.059 0.087 0.000 0.904 231 L HN 0.364 nan 8.230 nan 0.000 0.435 232 R N 0.632 121.208 120.500 0.127 0.000 2.081 232 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 232 R C 2.163 178.492 176.300 0.048 0.000 1.131 232 R CA 1.620 57.796 56.100 0.125 0.000 0.960 232 R CB -0.642 29.778 30.300 0.200 0.000 0.856 232 R HN 0.436 nan 8.270 nan 0.000 0.436 233 G N -0.822 107.960 108.800 -0.031 0.000 2.535 233 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 233 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 233 G C 0.913 175.661 174.900 -0.252 0.000 1.122 233 G CA 0.231 45.229 45.100 -0.170 0.000 0.769 233 G HN 0.257 nan 8.290 nan 0.000 0.549 234 F N -0.145 119.820 119.950 0.025 0.000 2.749 234 F HA 0.361 4.888 4.527 -0.001 0.000 0.300 234 F C 1.887 177.695 175.800 0.014 0.000 1.103 234 F CA 0.098 58.108 58.000 0.017 0.000 1.342 234 F CB 0.782 39.792 39.000 0.016 0.000 1.098 234 F HN 0.226 nan 8.300 nan 0.000 0.586 235 G N 0.106 109.001 108.800 0.158 0.000 2.148 235 G HA2 0.058 4.018 3.960 -0.001 0.000 0.157 235 G HA3 0.058 4.018 3.960 -0.001 0.000 0.157 235 G C 0.098 175.049 174.900 0.085 0.000 1.012 235 G CA -0.273 44.888 45.100 0.101 0.000 0.677 235 G HN 0.535 nan 8.290 nan 0.000 0.506 236 A N -0.164 122.715 122.820 0.098 0.000 2.293 236 A HA 0.862 5.182 4.320 -0.001 0.000 0.302 236 A C 0.488 178.106 177.584 0.056 0.000 1.119 236 A CA -0.092 51.983 52.037 0.065 0.000 0.823 236 A CB 0.680 19.719 19.000 0.065 0.000 1.097 236 A HN 0.817 nan 8.150 nan 0.000 0.491 237 R N 1.851 122.368 120.500 0.029 0.000 2.204 237 R HA 0.481 4.821 4.340 -0.001 0.000 0.341 237 R C -1.481 174.832 176.300 0.022 0.000 1.035 237 R CA -0.244 55.875 56.100 0.033 0.000 0.887 237 R CB 0.369 30.675 30.300 0.011 0.000 1.114 237 R HN 0.445 nan 8.270 nan 0.000 0.473 238 V N 7.063 127.023 119.914 0.076 0.000 2.461 238 V HA 0.282 4.401 4.120 -0.001 0.000 0.275 238 V C 0.407 176.507 176.094 0.010 0.000 1.047 238 V CA -0.324 61.987 62.300 0.019 0.000 0.955 238 V CB 1.162 32.981 31.823 -0.006 0.000 0.988 238 V HN 0.702 nan 8.190 nan 0.000 0.471 239 I N 5.707 126.234 120.570 -0.071 0.000 2.441 239 I HA 0.481 4.650 4.170 -0.001 0.000 0.295 239 I C -0.495 175.553 176.117 -0.115 0.000 0.994 239 I CA -0.430 60.831 61.300 -0.065 0.000 1.144 239 I CB 1.774 39.733 38.000 -0.067 0.000 1.314 239 I HN 0.342 nan 8.210 nan 0.000 0.445 240 I N 3.858 124.360 120.570 -0.113 0.000 2.603 240 I HA 0.417 4.587 4.170 -0.001 0.000 0.300 240 I C 0.156 176.227 176.117 -0.077 0.000 1.017 240 I CA -0.445 60.778 61.300 -0.130 0.000 1.098 240 I CB 1.922 39.786 38.000 -0.228 0.000 1.279 240 I HN 0.541 nan 8.210 nan 0.000 0.437 241 T N 2.608 117.131 114.554 -0.051 0.000 2.861 241 T HA 0.706 5.056 4.350 -0.001 0.000 0.287 241 T C -0.569 174.126 174.700 -0.008 0.000 1.003 241 T CA -0.504 61.577 62.100 -0.032 0.000 0.977 241 T CB 2.698 71.544 68.868 -0.037 0.000 0.996 241 T HN 0.588 nan 8.240 nan 0.000 0.448 242 E N 1.676 121.874 120.200 -0.002 0.000 2.430 242 E HA 0.372 4.722 4.350 -0.001 0.000 0.279 242 E C 0.358 176.967 176.600 0.016 0.000 1.003 242 E CA -0.575 55.837 56.400 0.019 0.000 0.801 242 E CB 2.119 31.839 29.700 0.032 0.000 1.313 242 E HN 0.838 nan 8.360 nan 0.000 0.459 243 I N -2.757 117.827 120.570 0.025 0.000 4.187 243 I HA 0.371 4.541 4.170 -0.001 0.000 0.326 243 I C 0.576 176.706 176.117 0.022 0.000 1.302 243 I CA -0.132 61.180 61.300 0.021 0.000 1.196 243 I CB 0.683 38.698 38.000 0.025 0.000 1.095 243 I HN 0.068 nan 8.210 nan 0.000 0.411 244 D N 3.670 124.087 120.400 0.029 0.000 2.280 244 D HA 0.219 4.858 4.640 -0.001 0.000 0.243 244 D C -1.541 174.774 176.300 0.025 0.000 1.129 244 D CA -2.180 51.837 54.000 0.028 0.000 0.848 244 D CB 2.015 42.837 40.800 0.036 0.000 1.107 244 D HN 0.016 nan 8.370 nan 0.000 0.471 245 P HA -0.083 nan 4.420 nan 0.000 0.218 245 P C 1.772 179.081 177.300 0.014 0.000 1.149 245 P CA 0.730 63.836 63.100 0.010 0.000 0.817 245 P CB 0.626 32.329 31.700 0.006 0.000 0.785 246 I N 0.205 120.788 120.570 0.021 0.000 2.193 246 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 246 I C 2.312 178.460 176.117 0.052 0.000 1.084 246 I CA 1.201 62.517 61.300 0.027 0.000 1.365 246 I CB -0.819 37.194 38.000 0.022 0.000 1.064 246 I HN -0.065 nan 8.210 nan 0.000 0.410 247 N N 1.172 119.916 118.700 0.074 0.000 2.364 247 N HA -0.122 4.617 4.740 -0.001 0.000 0.183 247 N C 1.852 177.433 175.510 0.119 0.000 1.022 247 N CA 1.357 54.497 53.050 0.151 0.000 0.883 247 N CB -0.012 38.566 38.487 0.153 0.000 0.965 247 N HN 0.359 nan 8.380 nan 0.000 0.438 248 A N 1.224 124.068 122.820 0.039 0.000 1.897 248 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 248 A C 2.173 179.730 177.584 -0.044 0.000 1.181 248 A CA 0.612 52.636 52.037 -0.022 0.000 0.620 248 A CB -0.511 18.482 19.000 -0.012 0.000 0.821 248 A HN 0.133 nan 8.150 nan 0.000 0.443 249 L N 0.242 121.457 121.223 -0.012 0.000 2.083 249 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 249 L C 2.500 179.360 176.870 -0.016 0.000 1.083 249 L CA 2.021 56.852 54.840 -0.015 0.000 0.752 249 L CB -0.802 41.255 42.059 -0.002 0.000 0.899 249 L HN 0.500 nan 8.230 nan 0.000 0.433 250 Q N -1.015 118.798 119.800 0.021 0.000 2.050 250 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 250 Q C 2.255 178.242 176.000 -0.022 0.000 0.980 250 Q CA 1.670 57.516 55.803 0.071 0.000 0.840 250 Q CB -0.401 28.476 28.738 0.231 0.000 0.898 250 Q HN 0.643 nan 8.270 nan 0.000 0.424 251 A N 1.356 124.008 122.820 -0.280 0.000 1.908 251 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 251 A C 2.345 179.849 177.584 -0.133 0.000 1.181 251 A CA 1.729 53.469 52.037 -0.495 0.000 0.627 251 A CB -0.840 17.710 19.000 -0.750 0.000 0.818 251 A HN 0.407 nan 8.150 nan 0.000 0.445 252 A N -0.865 121.889 122.820 -0.111 0.000 1.877 252 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 252 A C 2.066 179.600 177.584 -0.083 0.000 1.186 252 A CA 1.996 53.987 52.037 -0.076 0.000 0.620 252 A CB -0.492 18.474 19.000 -0.056 0.000 0.822 252 A HN 0.417 nan 8.150 nan 0.000 0.443 253 M N 0.013 119.574 119.600 -0.065 0.000 2.446 253 M HA -0.043 4.437 4.480 -0.001 0.000 0.263 253 M C 0.822 177.069 176.300 -0.089 0.000 1.066 253 M CA 0.909 56.175 55.300 -0.057 0.000 1.087 253 M CB -1.023 31.562 32.600 -0.025 0.000 1.406 253 M HN 0.346 nan 8.290 nan 0.000 0.459 254 E N -0.506 119.612 120.200 -0.136 0.000 2.476 254 E HA 0.286 4.636 4.350 -0.001 0.000 0.196 254 E C 1.204 177.516 176.600 -0.480 0.000 1.029 254 E CA 0.400 56.649 56.400 -0.252 0.000 0.896 254 E CB 0.142 29.728 29.700 -0.189 0.000 1.012 254 E HN 0.566 nan 8.360 nan 0.000 0.475 255 G N 1.317 109.918 108.800 -0.332 0.000 2.136 255 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 255 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 255 G C -0.401 174.320 174.900 -0.299 0.000 0.989 255 G CA -0.090 44.831 45.100 -0.297 0.000 0.682 255 G HN 0.159 nan 8.290 nan 0.000 0.522 256 Y N 0.661 120.897 120.300 -0.107 0.000 2.320 256 Y HA 0.527 5.077 4.550 -0.001 0.000 0.334 256 Y C 0.713 176.543 175.900 -0.116 0.000 1.055 256 Y CA -1.329 56.700 58.100 -0.119 0.000 1.143 256 Y CB 1.033 39.382 38.460 -0.185 0.000 1.193 256 Y HN 0.360 nan 8.280 nan 0.000 0.477 257 E N 2.263 122.508 120.200 0.075 0.000 2.373 257 E HA 0.384 4.734 4.350 -0.001 0.000 0.267 257 E C -1.467 175.130 176.600 -0.006 0.000 1.032 257 E CA -0.295 56.114 56.400 0.014 0.000 0.889 257 E CB 0.716 30.418 29.700 0.005 0.000 0.984 257 E HN 0.439 nan 8.360 nan 0.000 0.425 258 V N 5.205 125.104 119.914 -0.025 0.000 2.376 258 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 258 V C -0.207 175.870 176.094 -0.030 0.000 1.015 258 V CA -0.457 61.818 62.300 -0.042 0.000 0.834 258 V CB 1.247 33.038 31.823 -0.055 0.000 1.001 258 V HN 0.890 nan 8.190 nan 0.000 0.428 259 T N 1.093 115.630 114.554 -0.029 0.000 2.693 259 T HA 0.590 4.939 4.350 -0.001 0.000 0.278 259 T C 0.095 174.782 174.700 -0.022 0.000 0.994 259 T CA -0.659 61.429 62.100 -0.020 0.000 1.033 259 T CB 1.815 70.674 68.868 -0.015 0.000 1.342 259 T HN 0.646 nan 8.240 nan 0.000 0.538 260 T N -0.927 113.618 114.554 -0.014 0.000 2.922 260 T HA 0.407 4.757 4.350 -0.001 0.000 0.285 260 T C 1.181 175.861 174.700 -0.032 0.000 1.005 260 T CA -0.746 61.345 62.100 -0.016 0.000 1.061 260 T CB 0.932 69.801 68.868 0.001 0.000 1.007 260 T HN 0.465 nan 8.240 nan 0.000 0.502 261 M N 1.040 120.595 119.600 -0.075 0.000 2.213 261 M HA -0.033 4.447 4.480 -0.001 0.000 0.263 261 M C 1.258 177.479 176.300 -0.131 0.000 1.062 261 M CA 1.591 56.779 55.300 -0.186 0.000 1.105 261 M CB -1.168 31.181 32.600 -0.419 0.000 1.385 261 M HN 0.710 nan 8.290 nan 0.000 0.417 262 D N 0.104 120.521 120.400 0.027 0.000 2.149 262 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 262 D C 1.928 178.272 176.300 0.073 0.000 0.990 262 D CA 1.244 55.322 54.000 0.131 0.000 0.839 262 D CB -0.109 40.747 40.800 0.094 0.000 0.948 262 D HN 0.455 nan 8.370 nan 0.000 0.460 263 E N 0.072 120.293 120.200 0.035 0.000 2.075 263 E HA 0.114 4.463 4.350 -0.001 0.000 0.190 263 E C 2.120 178.741 176.600 0.034 0.000 0.969 263 E CA 0.610 57.028 56.400 0.030 0.000 0.815 263 E CB -0.382 29.328 29.700 0.016 0.000 0.776 263 E HN 0.162 nan 8.360 nan 0.000 0.457 264 A N 1.610 124.443 122.820 0.021 0.000 1.972 264 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 264 A C 2.587 180.244 177.584 0.122 0.000 1.169 264 A CA 1.634 53.691 52.037 0.034 0.000 0.635 264 A CB -1.167 17.833 19.000 0.001 0.000 0.810 264 A HN 0.503 nan 8.150 nan 0.000 0.446 265 C N -0.074 119.308 119.300 0.136 0.000 2.411 265 C HA -0.081 4.379 4.460 -0.001 0.000 0.279 265 C C 2.234 177.354 174.990 0.216 0.000 1.288 265 C CA 1.139 60.283 59.018 0.209 0.000 1.764 265 C CB -1.285 26.452 27.740 -0.004 0.000 1.974 265 C HN 0.602 nan 8.230 nan 0.000 0.498 266 K N 0.872 121.351 120.400 0.133 0.000 2.432 266 K HA 0.026 4.346 4.320 -0.001 0.000 0.196 266 K C 1.807 178.475 176.600 0.114 0.000 1.038 266 K CA 0.973 57.330 56.287 0.116 0.000 0.986 266 K CB -0.110 32.437 32.500 0.078 0.000 0.782 266 K HN 0.666 nan 8.250 nan 0.000 0.485 267 E N 0.855 121.117 120.200 0.103 0.000 2.290 267 E HA 0.037 4.387 4.350 -0.001 0.000 0.199 267 E C 0.863 177.465 176.600 0.003 0.000 0.912 267 E CA -0.152 56.275 56.400 0.047 0.000 0.924 267 E CB 0.429 30.135 29.700 0.010 0.000 0.901 267 E HN 0.244 nan 8.360 nan 0.000 0.487 268 G N 1.217 109.983 108.800 -0.057 0.000 2.474 268 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.233 268 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.233 268 G C 0.404 175.150 174.900 -0.257 0.000 1.278 268 G CA -0.127 44.712 45.100 -0.435 0.000 0.861 268 G HN 0.119 nan 8.290 nan 0.000 0.567 269 N N -0.257 118.260 118.700 -0.305 0.000 2.332 269 N HA 0.169 4.909 4.740 -0.001 0.000 0.190 269 N C 0.184 175.643 175.510 -0.084 0.000 1.117 269 N CA 0.288 53.284 53.050 -0.090 0.000 0.883 269 N CB 0.733 39.182 38.487 -0.063 0.000 1.089 269 N HN 0.453 nan 8.380 nan 0.000 0.480 270 I N 0.489 120.880 120.570 -0.298 0.000 2.607 270 I HA 0.315 4.485 4.170 -0.001 0.000 0.290 270 I C -1.529 174.354 176.117 -0.391 0.000 1.129 270 I CA -0.633 60.577 61.300 -0.150 0.000 1.042 270 I CB 2.030 39.983 38.000 -0.078 0.000 1.242 270 I HN -0.274 nan 8.210 nan 0.000 0.421 271 F N 5.423 125.370 119.950 -0.005 0.000 2.482 271 F HA 0.647 5.174 4.527 -0.001 0.000 0.331 271 F C -0.276 175.516 175.800 -0.013 0.000 1.115 271 F CA -0.950 57.032 58.000 -0.031 0.000 0.955 271 F CB 1.973 40.933 39.000 -0.067 0.000 1.136 271 F HN -0.072 nan 8.300 nan 0.000 0.452 272 V N 1.620 121.598 119.914 0.107 0.000 2.443 272 V HA 0.439 4.558 4.120 -0.001 0.000 0.293 272 V C -0.412 175.718 176.094 0.060 0.000 1.021 272 V CA -0.985 61.361 62.300 0.076 0.000 0.848 272 V CB 1.770 33.614 31.823 0.036 0.000 0.998 272 V HN 0.806 nan 8.190 nan 0.000 0.424 273 T N -0.194 114.399 114.554 0.066 0.000 2.733 273 T HA 0.395 4.745 4.350 -0.001 0.000 0.294 273 T C 0.729 175.458 174.700 0.048 0.000 0.956 273 T CA 0.172 62.301 62.100 0.048 0.000 0.987 273 T CB 1.190 70.086 68.868 0.047 0.000 0.920 273 T HN 0.859 nan 8.240 nan 0.000 0.470 274 T N -0.317 114.258 114.554 0.035 0.000 3.084 274 T HA 0.222 4.572 4.350 -0.001 0.000 0.270 274 T C 0.725 175.445 174.700 0.034 0.000 1.008 274 T CA -0.320 61.799 62.100 0.031 0.000 0.900 274 T CB -0.168 68.704 68.868 0.008 0.000 1.084 274 T HN 0.569 nan 8.240 nan 0.000 0.538 275 T N 1.409 115.987 114.554 0.040 0.000 2.795 275 T HA 0.441 4.790 4.350 -0.001 0.000 0.314 275 T C 1.378 176.114 174.700 0.060 0.000 1.069 275 T CA 0.337 62.465 62.100 0.046 0.000 1.071 275 T CB 0.681 69.574 68.868 0.040 0.000 0.988 275 T HN 0.421 nan 8.240 nan 0.000 0.543 276 G N -0.661 108.181 108.800 0.070 0.000 3.393 276 G HA2 0.360 4.320 3.960 -0.001 0.000 0.255 276 G HA3 0.360 4.320 3.960 -0.001 0.000 0.255 276 G C 0.399 175.347 174.900 0.081 0.000 1.097 276 G CA -0.085 45.065 45.100 0.082 0.000 0.780 276 G HN 0.959 nan 8.290 nan 0.000 0.540 277 C N -0.708 118.634 119.300 0.070 0.000 3.108 277 C HA 0.834 5.293 4.460 -0.001 0.000 0.321 277 C C 0.657 175.676 174.990 0.050 0.000 1.357 277 C CA -0.728 58.326 59.018 0.059 0.000 1.562 277 C CB 1.226 28.998 27.740 0.054 0.000 2.003 277 C HN 0.432 nan 8.230 nan 0.000 0.460 278 V N 0.259 120.195 119.914 0.036 0.000 3.185 278 V HA 0.428 4.548 4.120 -0.001 0.000 0.305 278 V C 0.054 176.165 176.094 0.027 0.000 1.090 278 V CA 0.417 62.734 62.300 0.028 0.000 1.107 278 V CB 0.290 32.122 31.823 0.014 0.000 1.061 278 V HN 1.067 nan 8.190 nan 0.000 0.480 279 D N 0.221 120.637 120.400 0.027 0.000 2.705 279 D HA -0.166 4.473 4.640 -0.001 0.000 0.240 279 D C 0.573 176.889 176.300 0.027 0.000 1.137 279 D CA 0.748 54.764 54.000 0.026 0.000 0.677 279 D CB -0.716 40.097 40.800 0.021 0.000 1.049 279 D HN 0.508 nan 8.370 nan 0.000 0.427 280 I N -0.452 120.124 120.570 0.010 0.000 2.429 280 I HA 0.053 4.223 4.170 -0.001 0.000 0.247 280 I C 1.507 177.573 176.117 -0.086 0.000 1.099 280 I CA 0.764 62.050 61.300 -0.024 0.000 1.422 280 I CB -0.064 37.923 38.000 -0.023 0.000 1.112 280 I HN 0.123 nan 8.210 nan 0.000 0.430 281 I N 2.399 122.906 120.570 -0.106 0.000 2.390 281 I HA 0.215 4.385 4.170 -0.001 0.000 0.283 281 I C -0.682 175.325 176.117 -0.184 0.000 1.016 281 I CA -0.367 60.787 61.300 -0.242 0.000 1.151 281 I CB 1.482 39.185 38.000 -0.494 0.000 1.293 281 I HN -0.103 nan 8.210 nan 0.000 0.458 282 L N 4.214 125.426 121.223 -0.019 0.000 2.397 282 L HA 0.561 4.900 4.340 -0.001 0.000 0.266 282 L C 1.671 178.238 176.870 -0.506 0.000 1.040 282 L CA -0.038 54.652 54.840 -0.249 0.000 0.800 282 L CB 0.687 42.560 42.059 -0.310 0.000 1.324 282 L HN 0.557 nan 8.230 nan 0.000 0.469 283 G N -0.118 108.210 108.800 -0.785 0.000 2.422 283 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 283 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 283 G C 1.479 175.852 174.900 -0.877 0.000 1.146 283 G CA 0.895 44.980 45.100 -1.691 0.000 0.769 283 G HN 0.726 nan 8.290 nan 0.000 0.547 284 R N -0.340 119.794 120.500 -0.610 0.000 2.159 284 R HA -0.074 4.265 4.340 -0.001 0.000 0.237 284 R C 1.980 178.033 176.300 -0.412 0.000 1.131 284 R CA 1.870 57.708 56.100 -0.435 0.000 0.982 284 R CB -0.719 29.317 30.300 -0.440 0.000 0.868 284 R HN 0.544 nan 8.270 nan 0.000 0.453 285 H N -0.755 118.095 119.070 -0.367 0.000 2.329 285 H HA 0.073 4.628 4.556 -0.001 0.000 0.306 285 H C 1.605 176.692 175.328 -0.401 0.000 1.062 285 H CA 1.266 57.078 56.048 -0.394 0.000 1.364 285 H CB -0.152 29.283 29.762 -0.545 0.000 1.409 285 H HN 0.042 nan 8.280 nan 0.000 0.519 286 F N 1.819 121.559 119.950 -0.350 0.000 2.115 286 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 286 F C 2.124 177.822 175.800 -0.169 0.000 1.092 286 F CA 1.584 59.381 58.000 -0.338 0.000 1.245 286 F CB -0.431 38.235 39.000 -0.556 0.000 0.995 286 F HN 0.252 nan 8.300 nan 0.000 0.481 287 E N -0.965 119.234 120.200 -0.002 0.000 2.333 287 E HA -0.228 4.121 4.350 -0.001 0.000 0.198 287 E C 1.893 178.523 176.600 0.049 0.000 1.007 287 E CA 0.822 57.262 56.400 0.067 0.000 0.845 287 E CB -0.171 29.561 29.700 0.054 0.000 0.766 287 E HN 0.407 nan 8.360 nan 0.000 0.507 288 Q N -0.368 119.453 119.800 0.034 0.000 2.373 288 Q HA 0.139 4.479 4.340 -0.001 0.000 0.210 288 Q C 0.327 176.408 176.000 0.135 0.000 0.913 288 Q CA 0.126 55.968 55.803 0.065 0.000 0.911 288 Q CB 0.420 29.185 28.738 0.044 0.000 1.040 288 Q HN 0.169 nan 8.270 nan 0.000 0.521 289 M N 1.805 121.477 119.600 0.120 0.000 2.235 289 M HA -0.059 4.420 4.480 -0.001 0.000 0.336 289 M C 0.077 176.535 176.300 0.263 0.000 1.146 289 M CA 0.790 56.194 55.300 0.173 0.000 1.018 289 M CB 0.252 32.895 32.600 0.073 0.000 1.694 289 M HN -0.040 nan 8.290 nan 0.000 0.451 290 K N 1.457 121.970 120.400 0.189 0.000 2.276 290 K HA 0.024 4.344 4.320 -0.001 0.000 0.259 290 K C -0.360 176.180 176.600 -0.100 0.000 1.001 290 K CA -0.411 55.895 56.287 0.031 0.000 0.927 290 K CB 0.214 32.738 32.500 0.041 0.000 0.969 290 K HN 0.514 nan 8.250 nan 0.000 0.490 291 D N 1.387 121.531 120.400 -0.428 0.000 2.525 291 D HA -0.096 4.543 4.640 -0.001 0.000 0.235 291 D C -0.110 176.155 176.300 -0.060 0.000 1.137 291 D CA 0.880 54.693 54.000 -0.312 0.000 0.868 291 D CB 0.253 40.849 40.800 -0.341 0.000 1.180 291 D HN 0.496 nan 8.370 nan 0.000 0.465 292 D N 0.961 121.375 120.400 0.023 0.000 2.945 292 D HA -0.191 4.448 4.640 -0.001 0.000 0.225 292 D C -0.720 175.639 176.300 0.100 0.000 1.158 292 D CA 0.979 55.018 54.000 0.065 0.000 0.805 292 D CB -1.271 39.550 40.800 0.036 0.000 1.098 292 D HN 0.536 nan 8.370 nan 0.000 0.426 293 A N 0.386 123.292 122.820 0.144 0.000 2.488 293 A HA 0.426 4.746 4.320 -0.001 0.000 0.249 293 A C 0.781 178.505 177.584 0.234 0.000 1.083 293 A CA 0.023 52.196 52.037 0.226 0.000 0.768 293 A CB 0.355 19.561 19.000 0.342 0.000 1.017 293 A HN 0.335 nan 8.150 nan 0.000 0.496 294 I N 3.435 124.139 120.570 0.224 0.000 2.312 294 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 294 I C -0.476 175.802 176.117 0.268 0.000 1.031 294 I CA -0.214 61.205 61.300 0.199 0.000 1.293 294 I CB 1.163 39.239 38.000 0.127 0.000 1.403 294 I HN 0.291 nan 8.210 nan 0.000 0.484 295 V N 6.492 126.554 119.914 0.246 0.000 2.513 295 V HA 0.540 4.659 4.120 -0.001 0.000 0.299 295 V C -0.086 176.122 176.094 0.191 0.000 1.035 295 V CA -0.446 61.998 62.300 0.240 0.000 0.889 295 V CB 1.538 33.489 31.823 0.213 0.000 0.988 295 V HN 0.997 nan 8.190 nan 0.000 0.440 296 C N 2.714 122.115 119.300 0.170 0.000 3.285 296 C HA 0.844 5.304 4.460 -0.001 0.000 0.325 296 C C -0.959 174.105 174.990 0.123 0.000 1.304 296 C CA -0.997 58.105 59.018 0.141 0.000 1.319 296 C CB 1.252 29.064 27.740 0.121 0.000 1.640 296 C HN 0.871 nan 8.230 nan 0.000 0.477 297 N N -0.093 118.678 118.700 0.118 0.000 2.269 297 N HA 0.710 5.450 4.740 -0.001 0.000 0.304 297 N C -0.639 174.933 175.510 0.103 0.000 1.072 297 N CA -0.732 52.381 53.050 0.106 0.000 0.802 297 N CB 1.845 40.399 38.487 0.112 0.000 1.348 297 N HN 0.944 nan 8.380 nan 0.000 0.484 298 I N 0.896 121.520 120.570 0.090 0.000 4.338 298 I HA 0.497 4.667 4.170 -0.001 0.000 0.329 298 I C 0.521 176.689 176.117 0.085 0.000 1.378 298 I CA -0.305 61.047 61.300 0.087 0.000 1.170 298 I CB 0.167 38.214 38.000 0.078 0.000 1.206 298 I HN 0.647 nan 8.210 nan 0.000 0.432 299 G N -0.329 108.522 108.800 0.085 0.000 2.406 299 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.251 299 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.251 299 G C 0.616 175.582 174.900 0.110 0.000 1.271 299 G CA 0.100 45.252 45.100 0.086 0.000 0.859 299 G HN 0.379 nan 8.290 nan 0.000 0.540 300 H N 1.790 120.824 119.070 -0.061 0.000 2.383 300 H HA -0.195 4.360 4.556 -0.001 0.000 0.286 300 H C 0.367 175.589 175.328 -0.176 0.000 1.126 300 H CA 1.370 57.313 56.048 -0.175 0.000 1.182 300 H CB -0.193 29.344 29.762 -0.374 0.000 1.352 300 H HN 0.331 nan 8.280 nan 0.000 0.480 301 F N -0.032 119.872 119.950 -0.076 0.000 2.457 301 F HA 0.186 4.713 4.527 -0.001 0.000 0.330 301 F C 1.271 177.039 175.800 -0.054 0.000 1.069 301 F CA -0.866 57.034 58.000 -0.167 0.000 1.009 301 F CB 0.815 39.705 39.000 -0.183 0.000 1.276 301 F HN 0.156 nan 8.300 nan 0.000 0.492 302 D N 0.029 120.544 120.400 0.192 0.000 2.491 302 D HA 0.015 4.655 4.640 -0.001 0.000 0.228 302 D C 0.749 177.089 176.300 0.065 0.000 1.183 302 D CA 0.267 54.331 54.000 0.107 0.000 0.827 302 D CB -0.421 40.424 40.800 0.075 0.000 0.989 302 D HN 0.290 nan 8.370 nan 0.000 0.494 303 V N -3.429 116.523 119.914 0.064 0.000 3.647 303 V HA 0.218 4.338 4.120 -0.001 0.000 0.279 303 V C 1.517 177.641 176.094 0.050 0.000 1.314 303 V CA 0.117 62.433 62.300 0.028 0.000 1.125 303 V CB -0.298 31.516 31.823 -0.015 0.000 0.907 303 V HN -0.018 nan 8.190 nan 0.000 0.434 304 E N 1.179 121.422 120.200 0.070 0.000 2.170 304 E HA 0.255 4.605 4.350 -0.001 0.000 0.191 304 E C 0.328 176.959 176.600 0.051 0.000 0.981 304 E CA 0.594 57.029 56.400 0.059 0.000 0.830 304 E CB 0.293 30.032 29.700 0.064 0.000 0.775 304 E HN 0.608 nan 8.360 nan 0.000 0.470 305 I N 1.620 122.237 120.570 0.079 0.000 2.412 305 I HA 0.102 4.272 4.170 -0.001 0.000 0.296 305 I C -0.296 175.915 176.117 0.156 0.000 0.987 305 I CA -0.766 60.600 61.300 0.109 0.000 1.180 305 I CB 1.506 39.600 38.000 0.156 0.000 1.340 305 I HN -0.206 nan 8.210 nan 0.000 0.455 306 D N 5.596 126.130 120.400 0.223 0.000 2.470 306 D HA 0.142 4.782 4.640 -0.001 0.000 0.226 306 D C 0.816 177.255 176.300 0.232 0.000 1.196 306 D CA 0.026 54.160 54.000 0.224 0.000 0.979 306 D CB 0.928 41.867 40.800 0.231 0.000 1.059 306 D HN 0.244 nan 8.370 nan 0.000 0.515 307 V N 3.605 123.600 119.914 0.135 0.000 2.591 307 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 307 V C 2.060 178.167 176.094 0.023 0.000 1.053 307 V CA 1.194 63.521 62.300 0.046 0.000 1.068 307 V CB -0.315 31.558 31.823 0.082 0.000 0.689 307 V HN 0.360 nan 8.190 nan 0.000 0.462 308 K N -0.061 120.382 120.400 0.072 0.000 2.032 308 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 308 K C 1.721 178.346 176.600 0.041 0.000 1.048 308 K CA 1.960 58.278 56.287 0.052 0.000 0.927 308 K CB -0.814 31.723 32.500 0.060 0.000 0.712 308 K HN 0.604 nan 8.250 nan 0.000 0.441 309 W N 1.400 122.644 121.300 -0.093 0.000 2.335 309 W HA -0.164 4.495 4.660 -0.001 0.000 0.311 309 W C 1.581 177.951 176.519 -0.247 0.000 1.213 309 W CA 1.455 58.727 57.345 -0.122 0.000 1.274 309 W CB -0.214 29.208 29.460 -0.063 0.000 1.148 309 W HN -0.009 nan 8.180 nan 0.000 0.498 310 L N 0.777 122.001 121.223 0.001 0.000 2.012 310 L HA -0.324 4.015 4.340 -0.001 0.000 0.210 310 L C 2.238 178.889 176.870 -0.364 0.000 1.073 310 L CA 1.745 56.332 54.840 -0.421 0.000 0.748 310 L CB -0.949 40.487 42.059 -1.039 0.000 0.891 310 L HN 0.081 nan 8.230 nan 0.000 0.431 311 N N 0.047 118.651 118.700 -0.160 0.000 2.223 311 N HA -0.168 4.572 4.740 -0.001 0.000 0.185 311 N C 1.308 176.761 175.510 -0.095 0.000 1.016 311 N CA 1.179 54.243 53.050 0.023 0.000 0.863 311 N CB -0.084 38.441 38.487 0.064 0.000 0.983 311 N HN 0.485 nan 8.380 nan 0.000 0.429 312 E N -0.572 119.497 120.200 -0.219 0.000 2.481 312 E HA 0.195 4.545 4.350 -0.001 0.000 0.198 312 E C 0.452 176.788 176.600 -0.440 0.000 1.027 312 E CA -0.049 56.194 56.400 -0.262 0.000 0.900 312 E CB 0.349 29.922 29.700 -0.212 0.000 0.993 312 E HN 0.328 nan 8.360 nan 0.000 0.482 313 N N 0.205 118.507 118.700 -0.663 0.000 2.166 313 N HA 0.102 4.842 4.740 -0.001 0.000 0.222 313 N C 0.096 175.305 175.510 -0.502 0.000 1.282 313 N CA 0.046 52.618 53.050 -0.796 0.000 0.890 313 N CB 1.033 38.477 38.487 -1.738 0.000 1.114 313 N HN -0.033 nan 8.380 nan 0.000 0.494 314 A N 1.157 123.765 122.820 -0.353 0.000 2.462 314 A HA 0.226 4.545 4.320 -0.001 0.000 0.243 314 A C 1.614 179.163 177.584 -0.058 0.000 1.076 314 A CA -0.143 51.830 52.037 -0.107 0.000 0.773 314 A CB 0.608 19.669 19.000 0.101 0.000 1.010 314 A HN -0.042 nan 8.150 nan 0.000 0.493 315 V N 1.388 121.290 119.914 -0.020 0.000 2.392 315 V HA -0.096 4.024 4.120 -0.001 0.000 0.249 315 V C 0.996 177.086 176.094 -0.008 0.000 1.059 315 V CA 2.505 64.796 62.300 -0.016 0.000 1.051 315 V CB -0.997 30.828 31.823 0.004 0.000 0.658 315 V HN 1.062 nan 8.190 nan 0.000 0.455 316 E N -0.942 119.266 120.200 0.014 0.000 2.388 316 E HA 0.463 4.813 4.350 -0.001 0.000 0.280 316 E C -0.893 175.695 176.600 -0.020 0.000 1.019 316 E CA -0.975 55.421 56.400 -0.006 0.000 0.806 316 E CB 1.498 31.190 29.700 -0.013 0.000 1.246 316 E HN 0.153 nan 8.360 nan 0.000 0.443 317 K N 1.938 122.278 120.400 -0.099 0.000 2.345 317 K HA 0.590 4.910 4.320 -0.001 0.000 0.255 317 K C -1.796 174.667 176.600 -0.229 0.000 0.934 317 K CA -0.794 55.318 56.287 -0.290 0.000 0.801 317 K CB 2.123 34.335 32.500 -0.481 0.000 1.137 317 K HN 0.363 nan 8.250 nan 0.000 0.424 318 V N 4.207 123.981 119.914 -0.234 0.000 2.483 318 V HA 0.247 4.367 4.120 -0.001 0.000 0.297 318 V C -0.469 175.533 176.094 -0.153 0.000 1.027 318 V CA -1.078 61.134 62.300 -0.146 0.000 0.855 318 V CB 1.533 33.306 31.823 -0.085 0.000 0.995 318 V HN 0.919 nan 8.190 nan 0.000 0.424 319 N N 4.686 123.314 118.700 -0.120 0.000 2.458 319 N HA 0.159 4.899 4.740 -0.001 0.000 0.270 319 N C 0.450 175.924 175.510 -0.060 0.000 1.102 319 N CA -0.478 52.515 53.050 -0.095 0.000 0.967 319 N CB 1.353 39.797 38.487 -0.073 0.000 1.078 319 N HN 0.532 nan 8.380 nan 0.000 0.471 320 I N 2.454 122.996 120.570 -0.047 0.000 2.585 320 I HA -0.026 4.143 4.170 -0.001 0.000 0.254 320 I C 0.877 176.980 176.117 -0.024 0.000 1.129 320 I CA 1.297 62.580 61.300 -0.029 0.000 1.455 320 I CB -0.882 37.109 38.000 -0.016 0.000 1.111 320 I HN 0.701 nan 8.210 nan 0.000 0.433 321 K N -0.436 119.947 120.400 -0.028 0.000 2.755 321 K HA 0.365 4.684 4.320 -0.001 0.000 0.294 321 K C -3.158 173.419 176.600 -0.039 0.000 1.060 321 K CA -1.398 54.873 56.287 -0.026 0.000 0.845 321 K CB 0.401 32.890 32.500 -0.018 0.000 1.539 321 K HN -0.384 nan 8.250 nan 0.000 0.379 322 P HA -0.020 nan 4.420 nan 0.000 0.261 322 P C -0.814 176.421 177.300 -0.108 0.000 1.173 322 P CA 0.736 63.788 63.100 -0.079 0.000 0.760 322 P CB 0.308 31.967 31.700 -0.069 0.000 0.783 323 Q N -0.753 118.947 119.800 -0.166 0.000 2.481 323 Q HA -0.146 4.193 4.340 -0.001 0.000 0.258 323 Q C -0.780 175.188 176.000 -0.052 0.000 0.961 323 Q CA 1.039 56.744 55.803 -0.164 0.000 1.121 323 Q CB -2.111 26.500 28.738 -0.212 0.000 1.503 323 Q HN 0.283 nan 8.270 nan 0.000 0.544 324 V N 0.693 120.587 119.914 -0.033 0.000 2.532 324 V HA 0.466 4.586 4.120 -0.001 0.000 0.294 324 V C -0.517 175.571 176.094 -0.010 0.000 1.036 324 V CA -0.859 61.442 62.300 0.001 0.000 0.876 324 V CB 2.116 33.940 31.823 0.000 0.000 1.012 324 V HN 0.061 nan 8.190 nan 0.000 0.432 325 D N 3.373 123.781 120.400 0.012 0.000 2.481 325 D HA 0.484 5.123 4.640 -0.001 0.000 0.244 325 D C -0.491 175.793 176.300 -0.026 0.000 1.057 325 D CA -0.639 53.319 54.000 -0.070 0.000 0.848 325 D CB 3.018 43.727 40.800 -0.152 0.000 1.388 325 D HN 0.369 nan 8.370 nan 0.000 0.475 326 R N 2.303 122.740 120.500 -0.105 0.000 2.320 326 R HA 0.285 4.624 4.340 -0.001 0.000 0.319 326 R C -1.096 175.169 176.300 -0.058 0.000 0.969 326 R CA -0.546 55.553 56.100 -0.001 0.000 0.857 326 R CB 0.369 30.674 30.300 0.009 0.000 1.160 326 R HN 0.310 nan 8.270 nan 0.000 0.491 327 Y N 3.257 123.571 120.300 0.024 0.000 2.310 327 Y HA 0.283 4.832 4.550 -0.001 0.000 0.326 327 Y C 0.030 175.950 175.900 0.033 0.000 1.151 327 Y CA -0.748 57.359 58.100 0.011 0.000 1.195 327 Y CB 1.166 39.618 38.460 -0.012 0.000 1.210 327 Y HN 0.412 nan 8.280 nan 0.000 0.483 328 L N 4.396 125.721 121.223 0.170 0.000 2.296 328 L HA 0.540 4.880 4.340 -0.001 0.000 0.286 328 L C -1.324 175.619 176.870 0.123 0.000 1.023 328 L CA -0.341 54.575 54.840 0.128 0.000 0.812 328 L CB 0.443 42.547 42.059 0.076 0.000 1.223 328 L HN 0.543 nan 8.230 nan 0.000 0.421 329 L N 4.642 125.948 121.223 0.139 0.000 2.399 329 L HA 0.418 4.757 4.340 -0.001 0.000 0.265 329 L C 1.334 178.248 176.870 0.073 0.000 1.089 329 L CA -0.785 54.125 54.840 0.117 0.000 0.802 329 L CB 1.028 43.195 42.059 0.179 0.000 1.180 329 L HN 0.688 nan 8.230 nan 0.000 0.454 330 K N 1.031 121.457 120.400 0.043 0.000 2.160 330 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 330 K C 1.373 177.982 176.600 0.014 0.000 1.047 330 K CA 1.699 57.998 56.287 0.020 0.000 0.930 330 K CB -0.211 32.294 32.500 0.007 0.000 0.720 330 K HN 0.639 nan 8.250 nan 0.000 0.450 331 N N -0.032 118.670 118.700 0.002 0.000 2.521 331 N HA -0.043 4.696 4.740 -0.001 0.000 0.188 331 N C 0.953 176.428 175.510 -0.059 0.000 1.146 331 N CA 1.117 54.122 53.050 -0.075 0.000 0.893 331 N CB 0.174 38.545 38.487 -0.194 0.000 0.975 331 N HN 0.259 nan 8.380 nan 0.000 0.451 332 G N -0.934 107.893 108.800 0.044 0.000 2.159 332 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.256 332 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.256 332 G C -0.449 174.605 174.900 0.257 0.000 0.977 332 G CA 0.171 45.342 45.100 0.117 0.000 0.652 332 G HN 0.669 nan 8.290 nan 0.000 0.531 333 H N -0.026 119.091 119.070 0.078 0.000 2.467 333 H HA 0.598 5.154 4.556 -0.001 0.000 0.331 333 H C 0.446 175.836 175.328 0.104 0.000 1.120 333 H CA -0.922 55.180 56.048 0.089 0.000 1.270 333 H CB 0.958 30.780 29.762 0.100 0.000 1.466 333 H HN 0.093 nan 8.280 nan 0.000 0.504 334 R N 1.789 122.404 120.500 0.190 0.000 2.536 334 R HA 0.386 4.726 4.340 -0.001 0.000 0.279 334 R C -0.691 175.714 176.300 0.175 0.000 1.001 334 R CA -0.447 55.748 56.100 0.159 0.000 1.027 334 R CB 0.780 31.143 30.300 0.105 0.000 1.096 334 R HN 0.479 nan 8.270 nan 0.000 0.502 335 I N 3.585 124.278 120.570 0.205 0.000 2.512 335 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 335 I C -0.506 175.760 176.117 0.248 0.000 1.069 335 I CA -0.499 60.933 61.300 0.221 0.000 1.056 335 I CB 1.718 39.846 38.000 0.214 0.000 1.229 335 I HN 0.545 nan 8.210 nan 0.000 0.429 336 I N 6.278 126.972 120.570 0.207 0.000 2.291 336 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 336 I C 0.040 176.285 176.117 0.213 0.000 1.064 336 I CA -0.231 61.183 61.300 0.190 0.000 1.269 336 I CB 1.086 39.164 38.000 0.130 0.000 1.418 336 I HN 0.286 nan 8.210 nan 0.000 0.485 337 L N 7.542 128.923 121.223 0.263 0.000 2.312 337 L HA 0.539 4.879 4.340 -0.001 0.000 0.281 337 L C -0.690 176.290 176.870 0.185 0.000 1.070 337 L CA -0.603 54.387 54.840 0.250 0.000 0.805 337 L CB 1.383 43.650 42.059 0.346 0.000 1.174 337 L HN 0.522 nan 8.230 nan 0.000 0.434 338 L N 4.585 125.903 121.223 0.158 0.000 2.329 338 L HA 0.437 4.777 4.340 -0.001 0.000 0.279 338 L C 0.990 177.931 176.870 0.118 0.000 1.014 338 L CA -0.582 54.327 54.840 0.116 0.000 0.814 338 L CB 1.600 43.721 42.059 0.103 0.000 1.257 338 L HN 0.869 nan 8.230 nan 0.000 0.424 339 A N 2.296 125.160 122.820 0.074 0.000 2.771 339 A HA -0.261 4.059 4.320 -0.001 0.000 0.294 339 A C 0.872 178.574 177.584 0.196 0.000 1.500 339 A CA 1.394 53.477 52.037 0.077 0.000 0.829 339 A CB -1.914 17.163 19.000 0.129 0.000 0.998 339 A HN 1.009 nan 8.150 nan 0.000 0.526 340 E N -3.673 116.636 120.200 0.181 0.000 2.539 340 E HA -0.199 4.151 4.350 -0.001 0.000 0.253 340 E C 1.212 177.941 176.600 0.215 0.000 1.145 340 E CA 1.388 57.926 56.400 0.230 0.000 0.738 340 E CB -1.780 28.107 29.700 0.313 0.000 1.308 340 E HN 2.494 nan 8.360 nan 0.000 0.409 341 G N -0.514 108.400 108.800 0.191 0.000 2.143 341 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.249 341 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.249 341 G C 0.265 175.263 174.900 0.164 0.000 0.981 341 G CA 0.626 45.827 45.100 0.167 0.000 0.665 341 G HN 0.294 nan 8.290 nan 0.000 0.528 342 R N -1.216 119.404 120.500 0.200 0.000 2.705 342 R HA 0.678 5.018 4.340 -0.001 0.000 0.246 342 R C 0.420 176.830 176.300 0.184 0.000 1.142 342 R CA -1.187 55.033 56.100 0.200 0.000 1.114 342 R CB 0.291 30.757 30.300 0.276 0.000 1.256 342 R HN 0.054 nan 8.270 nan 0.000 0.536 343 L N 1.652 122.981 121.223 0.177 0.000 2.700 343 L HA -0.119 4.220 4.340 -0.001 0.000 0.276 343 L C 1.312 178.263 176.870 0.135 0.000 1.200 343 L CA 0.802 55.728 54.840 0.143 0.000 0.951 343 L CB 0.221 42.358 42.059 0.131 0.000 1.226 343 L HN 0.538 nan 8.230 nan 0.000 0.489 344 V N 4.795 124.777 119.914 0.114 0.000 2.453 344 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 344 V C 2.049 178.195 176.094 0.087 0.000 1.048 344 V CA 1.745 64.106 62.300 0.101 0.000 1.049 344 V CB -0.286 31.594 31.823 0.095 0.000 0.672 344 V HN 1.104 nan 8.190 nan 0.000 0.457 345 N N 0.541 119.291 118.700 0.084 0.000 2.142 345 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 345 N C 1.703 177.250 175.510 0.062 0.000 1.023 345 N CA 2.018 55.118 53.050 0.084 0.000 0.852 345 N CB -0.720 37.837 38.487 0.118 0.000 0.998 345 N HN 0.504 nan 8.380 nan 0.000 0.424 346 L N -0.426 120.819 121.223 0.037 0.000 2.375 346 L HA 0.222 4.561 4.340 -0.001 0.000 0.215 346 L C 2.372 179.302 176.870 0.101 0.000 1.108 346 L CA 0.804 55.662 54.840 0.029 0.000 0.830 346 L CB -0.195 41.828 42.059 -0.061 0.000 0.959 346 L HN 0.332 nan 8.230 nan 0.000 0.457 347 G N -2.040 106.834 108.800 0.122 0.000 2.595 347 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.213 347 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.213 347 G C 1.217 176.152 174.900 0.058 0.000 1.141 347 G CA 0.379 45.562 45.100 0.138 0.000 0.806 347 G HN 0.374 nan 8.290 nan 0.000 0.530 348 C N 0.067 119.400 119.300 0.056 0.000 3.183 348 C HA 0.782 5.242 4.460 -0.001 0.000 0.285 348 C C 1.246 176.263 174.990 0.044 0.000 1.313 348 C CA 0.074 59.113 59.018 0.035 0.000 1.711 348 C CB -0.623 27.140 27.740 0.037 0.000 2.135 348 C HN 0.581 nan 8.230 nan 0.000 0.651 349 A N -0.161 122.694 122.820 0.059 0.000 2.583 349 A HA 0.745 5.064 4.320 -0.001 0.000 0.299 349 A C -0.070 177.557 177.584 0.072 0.000 1.258 349 A CA -0.194 51.881 52.037 0.064 0.000 0.682 349 A CB 0.294 19.335 19.000 0.069 0.000 1.332 349 A HN 0.026 nan 8.150 nan 0.000 0.485 350 M N 1.140 120.788 119.600 0.079 0.000 2.626 350 M HA 0.302 4.781 4.480 -0.001 0.000 0.262 350 M C 0.970 177.316 176.300 0.076 0.000 1.256 350 M CA 0.881 56.230 55.300 0.083 0.000 0.981 350 M CB -1.199 31.457 32.600 0.093 0.000 1.492 350 M HN 1.523 nan 8.290 nan 0.000 0.474 351 G N 0.961 109.799 108.800 0.064 0.000 2.645 351 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.239 351 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.239 351 G C -0.571 174.419 174.900 0.149 0.000 1.331 351 G CA -0.528 44.592 45.100 0.033 0.000 0.890 351 G HN 0.654 nan 8.290 nan 0.000 0.572 352 H N 1.347 120.412 119.070 -0.007 0.000 2.690 352 H HA 0.340 4.896 4.556 -0.001 0.000 0.365 352 H C -1.720 173.621 175.328 0.021 0.000 1.142 352 H CA -0.800 55.250 56.048 0.004 0.000 1.417 352 H CB 0.496 30.241 29.762 -0.029 0.000 1.446 352 H HN 0.348 nan 8.280 nan 0.000 0.599 353 P HA -0.020 nan 4.420 nan 0.000 0.272 353 P C 0.279 177.651 177.300 0.119 0.000 1.240 353 P CA -0.076 63.100 63.100 0.126 0.000 0.791 353 P CB 0.744 32.513 31.700 0.116 0.000 0.978 354 S N 0.192 115.964 115.700 0.119 0.000 2.356 354 S HA -0.194 4.276 4.470 -0.001 0.000 0.223 354 S C 1.604 176.273 174.600 0.115 0.000 1.032 354 S CA 1.098 59.362 58.200 0.106 0.000 1.005 354 S CB -1.185 62.083 63.200 0.112 0.000 0.867 354 S HN 0.483 nan 8.310 nan 0.000 0.449 355 F N 1.995 121.966 119.950 0.035 0.000 2.091 355 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 355 F C 2.398 178.197 175.800 -0.001 0.000 1.103 355 F CA 1.340 59.369 58.000 0.047 0.000 1.228 355 F CB -0.570 38.452 39.000 0.037 0.000 0.984 355 F HN 0.047 nan 8.300 nan 0.000 0.477 356 V N 0.066 120.028 119.914 0.080 0.000 2.548 356 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 356 V C 2.179 178.172 176.094 -0.169 0.000 1.055 356 V CA 1.439 63.715 62.300 -0.040 0.000 1.065 356 V CB -0.199 31.678 31.823 0.090 0.000 0.681 356 V HN 0.299 nan 8.190 nan 0.000 0.462 357 M N -0.523 118.968 119.600 -0.181 0.000 2.296 357 M HA -0.069 4.411 4.480 -0.001 0.000 0.265 357 M C 2.441 178.443 176.300 -0.497 0.000 1.064 357 M CA 1.811 56.830 55.300 -0.468 0.000 1.109 357 M CB -1.622 30.704 32.600 -0.456 0.000 1.396 357 M HN 0.466 nan 8.290 nan 0.000 0.430 358 S N 0.555 116.122 115.700 -0.222 0.000 2.400 358 S HA -0.162 4.308 4.470 -0.001 0.000 0.232 358 S C 1.727 176.290 174.600 -0.062 0.000 1.025 358 S CA 1.697 59.874 58.200 -0.039 0.000 0.993 358 S CB -0.117 63.120 63.200 0.061 0.000 0.808 358 S HN 0.481 nan 8.310 nan 0.000 0.478 359 N N 0.977 119.473 118.700 -0.340 0.000 2.058 359 N HA -0.011 4.729 4.740 -0.001 0.000 0.191 359 N C 1.995 177.398 175.510 -0.178 0.000 1.037 359 N CA 1.815 54.622 53.050 -0.404 0.000 0.848 359 N CB -0.446 37.716 38.487 -0.541 0.000 1.021 359 N HN 0.342 nan 8.380 nan 0.000 0.422 360 S N 0.151 115.734 115.700 -0.195 0.000 2.356 360 S HA -0.064 4.406 4.470 -0.001 0.000 0.223 360 S C 1.591 176.250 174.600 0.099 0.000 1.032 360 S CA 0.868 59.011 58.200 -0.095 0.000 1.005 360 S CB -0.456 62.620 63.200 -0.207 0.000 0.867 360 S HN 0.236 nan 8.310 nan 0.000 0.449 361 F N 2.259 122.213 119.950 0.007 0.000 2.216 361 F HA -0.029 4.498 4.527 -0.001 0.000 0.300 361 F C 2.722 178.532 175.800 0.016 0.000 1.085 361 F CA 0.435 58.445 58.000 0.016 0.000 1.326 361 F CB -1.882 37.122 39.000 0.006 0.000 1.027 361 F HN 0.159 nan 8.300 nan 0.000 0.497 362 T N -0.223 114.447 114.554 0.194 0.000 2.777 362 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 362 T C 1.977 176.739 174.700 0.103 0.000 1.040 362 T CA 1.213 63.392 62.100 0.131 0.000 1.141 362 T CB -0.283 68.661 68.868 0.127 0.000 0.868 362 T HN 0.245 nan 8.240 nan 0.000 0.444 363 N N 0.818 119.571 118.700 0.089 0.000 2.149 363 N HA -0.105 4.634 4.740 -0.001 0.000 0.188 363 N C 2.089 177.651 175.510 0.087 0.000 1.019 363 N CA 0.948 54.044 53.050 0.076 0.000 0.857 363 N CB -0.101 38.423 38.487 0.062 0.000 0.997 363 N HN 0.396 nan 8.380 nan 0.000 0.426 364 Q N 0.707 120.584 119.800 0.128 0.000 2.050 364 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 364 Q C 2.325 178.360 176.000 0.058 0.000 0.980 364 Q CA 0.897 56.767 55.803 0.112 0.000 0.840 364 Q CB -0.467 28.377 28.738 0.176 0.000 0.898 364 Q HN 0.228 nan 8.270 nan 0.000 0.424 365 V N 1.044 120.993 119.914 0.058 0.000 2.407 365 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 365 V C 2.384 178.470 176.094 -0.013 0.000 1.055 365 V CA 1.593 63.901 62.300 0.013 0.000 1.049 365 V CB -0.569 31.268 31.823 0.022 0.000 0.662 365 V HN 0.338 nan 8.190 nan 0.000 0.455 366 M N -0.134 119.473 119.600 0.013 0.000 2.117 366 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 366 M C 2.363 178.662 176.300 -0.003 0.000 1.065 366 M CA 2.070 57.372 55.300 0.004 0.000 1.114 366 M CB -0.523 32.104 32.600 0.045 0.000 1.361 366 M HN 0.408 nan 8.290 nan 0.000 0.408 367 A N -0.386 122.431 122.820 -0.004 0.000 1.930 367 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 367 A C 2.084 179.624 177.584 -0.072 0.000 1.175 367 A CA 1.134 53.141 52.037 -0.050 0.000 0.627 367 A CB -0.457 18.520 19.000 -0.038 0.000 0.815 367 A HN 0.418 nan 8.150 nan 0.000 0.443 368 Q N -0.270 119.505 119.800 -0.042 0.000 2.084 368 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 368 Q C 2.066 178.066 176.000 -0.002 0.000 0.978 368 Q CA 1.390 57.171 55.803 -0.037 0.000 0.844 368 Q CB -0.358 28.349 28.738 -0.051 0.000 0.898 368 Q HN 0.782 nan 8.270 nan 0.000 0.426 369 I N 0.668 121.219 120.570 -0.032 0.000 2.353 369 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 369 I C 2.233 178.334 176.117 -0.026 0.000 1.119 369 I CA 0.712 61.990 61.300 -0.038 0.000 1.417 369 I CB -0.084 37.822 38.000 -0.158 0.000 1.078 369 I HN 0.091 nan 8.210 nan 0.000 0.421 370 E N 0.603 120.809 120.200 0.010 0.000 2.017 370 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 370 E C 2.249 178.881 176.600 0.053 0.000 0.997 370 E CA 1.186 57.662 56.400 0.126 0.000 0.804 370 E CB -0.347 29.400 29.700 0.078 0.000 0.757 370 E HN 0.239 nan 8.360 nan 0.000 0.448 371 L N 0.286 121.429 121.223 -0.134 0.000 2.046 371 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 371 L C 2.151 179.065 176.870 0.072 0.000 1.077 371 L CA 1.461 56.238 54.840 -0.105 0.000 0.747 371 L CB -1.238 40.742 42.059 -0.131 0.000 0.896 371 L HN 0.372 nan 8.230 nan 0.000 0.432 372 W N -0.133 121.095 121.300 -0.120 0.000 2.444 372 W HA -0.184 4.476 4.660 -0.001 0.000 0.308 372 W C 2.138 178.578 176.519 -0.132 0.000 1.183 372 W CA 1.551 58.827 57.345 -0.115 0.000 1.340 372 W CB -0.013 29.372 29.460 -0.125 0.000 1.138 372 W HN 0.067 nan 8.180 nan 0.000 0.510 373 T N -0.495 113.935 114.554 -0.206 0.000 2.812 373 T HA -0.146 4.203 4.350 -0.001 0.000 0.264 373 T C -0.391 173.998 174.700 -0.519 0.000 1.042 373 T CA 1.221 63.042 62.100 -0.465 0.000 1.140 373 T CB -0.324 68.221 68.868 -0.538 0.000 0.870 373 T HN 0.116 nan 8.240 nan 0.000 0.445 374 H N 0.388 119.457 119.070 -0.001 0.000 2.418 374 H HA 0.254 4.809 4.556 -0.001 0.000 0.238 374 H C -1.850 173.536 175.328 0.096 0.000 1.403 374 H CA -1.964 54.100 56.048 0.026 0.000 1.419 374 H CB 1.290 31.094 29.762 0.069 0.000 1.463 374 H HN 0.156 nan 8.280 nan 0.000 0.515 375 P HA -0.146 nan 4.420 nan 0.000 0.215 375 P C 0.751 178.101 177.300 0.083 0.000 1.157 375 P CA 1.038 64.184 63.100 0.077 0.000 0.859 375 P CB 0.580 32.248 31.700 -0.053 0.000 0.786 376 D N -0.195 120.215 120.400 0.018 0.000 2.403 376 D HA -0.119 4.520 4.640 -0.001 0.000 0.227 376 D C 1.744 177.999 176.300 -0.075 0.000 0.995 376 D CA 0.719 54.708 54.000 -0.019 0.000 0.928 376 D CB -0.072 40.710 40.800 -0.029 0.000 0.887 376 D HN 0.315 nan 8.370 nan 0.000 0.529 377 K N -0.012 120.317 120.400 -0.120 0.000 2.361 377 K HA -0.043 4.276 4.320 -0.001 0.000 0.196 377 K C -0.293 175.859 176.600 -0.746 0.000 1.039 377 K CA 0.265 56.305 56.287 -0.411 0.000 1.001 377 K CB 0.410 32.614 32.500 -0.495 0.000 0.795 377 K HN 0.085 nan 8.250 nan 0.000 0.495 378 Y N 2.045 122.235 120.300 -0.183 0.000 2.749 378 Y HA 0.301 4.850 4.550 -0.001 0.000 0.343 378 Y C -2.280 173.576 175.900 -0.072 0.000 1.015 378 Y CA -2.738 55.150 58.100 -0.354 0.000 1.270 378 Y CB 0.967 39.223 38.460 -0.340 0.000 1.097 378 Y HN 0.062 nan 8.280 nan 0.000 0.571 379 P HA 0.037 nan 4.420 nan 0.000 0.273 379 P C -0.021 177.436 177.300 0.261 0.000 1.250 379 P CA -0.236 62.964 63.100 0.167 0.000 0.793 379 P CB 1.277 33.053 31.700 0.126 0.000 1.011 380 V N 0.659 120.665 119.914 0.154 0.000 2.539 380 V HA 0.374 4.494 4.120 -0.001 0.000 0.300 380 V C 1.249 177.396 176.094 0.088 0.000 1.019 380 V CA 1.753 64.127 62.300 0.124 0.000 1.160 380 V CB -0.921 30.948 31.823 0.077 0.000 0.901 380 V HN 1.116 nan 8.190 nan 0.000 0.481 381 G N 3.291 112.107 108.800 0.026 0.000 2.341 381 G HA2 0.337 4.296 3.960 -0.001 0.000 0.293 381 G HA3 0.337 4.296 3.960 -0.001 0.000 0.293 381 G C -1.362 173.340 174.900 -0.331 0.000 1.298 381 G CA -0.112 44.896 45.100 -0.153 0.000 0.868 381 G HN 1.202 nan 8.290 nan 0.000 0.540 382 V N 0.669 120.308 119.914 -0.459 0.000 2.384 382 V HA 0.830 4.949 4.120 -0.001 0.000 0.287 382 V C -0.230 175.499 176.094 -0.608 0.000 1.020 382 V CA -0.437 61.566 62.300 -0.495 0.000 0.850 382 V CB 0.361 31.811 31.823 -0.621 0.000 0.987 382 V HN 0.919 nan 8.190 nan 0.000 0.436 383 H N 5.609 124.588 119.070 -0.153 0.000 2.693 383 H HA 0.753 5.309 4.556 -0.001 0.000 0.348 383 H C -1.132 174.092 175.328 -0.172 0.000 1.222 383 H CA -0.601 55.392 56.048 -0.092 0.000 1.270 383 H CB 1.230 31.122 29.762 0.217 0.000 1.798 383 H HN 0.612 nan 8.280 nan 0.000 0.592 384 F N -0.031 120.105 119.950 0.310 0.000 2.523 384 F HA 0.319 4.846 4.527 -0.001 0.000 0.329 384 F C -0.387 175.540 175.800 0.210 0.000 1.061 384 F CA -1.017 57.109 58.000 0.210 0.000 0.967 384 F CB 0.929 40.037 39.000 0.179 0.000 1.218 384 F HN 0.180 nan 8.300 nan 0.000 0.480 385 L N 4.437 125.886 121.223 0.376 0.000 2.371 385 L HA 0.401 4.741 4.340 -0.001 0.000 0.272 385 L C -1.943 175.053 176.870 0.209 0.000 1.124 385 L CA -2.214 52.775 54.840 0.249 0.000 0.816 385 L CB -0.174 41.987 42.059 0.170 0.000 1.129 385 L HN 0.334 nan 8.230 nan 0.000 0.448 386 P HA 0.013 nan 4.420 nan 0.000 0.269 386 P C 0.184 177.532 177.300 0.080 0.000 1.209 386 P CA -0.265 62.903 63.100 0.113 0.000 0.776 386 P CB 0.653 32.401 31.700 0.080 0.000 0.876 387 K N 1.769 122.205 120.400 0.061 0.000 2.113 387 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 387 K C 1.924 178.543 176.600 0.031 0.000 1.047 387 K CA 1.451 57.769 56.287 0.051 0.000 0.928 387 K CB -0.054 32.475 32.500 0.048 0.000 0.716 387 K HN 0.175 nan 8.250 nan 0.000 0.446 388 K N 0.785 121.191 120.400 0.009 0.000 2.063 388 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 388 K C 1.958 178.572 176.600 0.024 0.000 1.048 388 K CA 1.358 57.640 56.287 -0.009 0.000 0.928 388 K CB -0.340 32.149 32.500 -0.017 0.000 0.713 388 K HN 0.253 nan 8.250 nan 0.000 0.442 389 L N 0.432 121.682 121.223 0.045 0.000 2.109 389 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 389 L C 2.196 179.095 176.870 0.048 0.000 1.086 389 L CA 0.992 55.867 54.840 0.059 0.000 0.760 389 L CB -0.430 41.676 42.059 0.078 0.000 0.910 389 L HN 0.129 nan 8.230 nan 0.000 0.437 390 D N 0.572 120.997 120.400 0.042 0.000 2.097 390 D HA -0.193 4.447 4.640 -0.001 0.000 0.195 390 D C 2.041 178.343 176.300 0.005 0.000 0.989 390 D CA 1.331 55.340 54.000 0.015 0.000 0.827 390 D CB 0.158 40.967 40.800 0.014 0.000 0.966 390 D HN 0.371 nan 8.370 nan 0.000 0.456 391 E N 0.144 120.368 120.200 0.041 0.000 2.150 391 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 391 E C 2.097 178.737 176.600 0.066 0.000 0.985 391 E CA 0.758 57.204 56.400 0.076 0.000 0.814 391 E CB -0.042 29.736 29.700 0.129 0.000 0.752 391 E HN 0.232 nan 8.360 nan 0.000 0.466 392 A N 1.290 124.142 122.820 0.054 0.000 1.933 392 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 392 A C 2.525 180.142 177.584 0.054 0.000 1.175 392 A CA 1.109 53.180 52.037 0.057 0.000 0.628 392 A CB -0.641 18.395 19.000 0.060 0.000 0.814 392 A HN 0.115 nan 8.150 nan 0.000 0.444 393 V N -0.239 119.698 119.914 0.039 0.000 2.343 393 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 393 V C 3.022 179.145 176.094 0.048 0.000 1.051 393 V CA 1.952 64.277 62.300 0.041 0.000 1.036 393 V CB -1.190 30.620 31.823 -0.022 0.000 0.654 393 V HN 0.619 nan 8.190 nan 0.000 0.451 394 A N -0.807 121.985 122.820 -0.047 0.000 1.873 394 A HA -0.192 4.127 4.320 -0.001 0.000 0.215 394 A C 2.301 179.918 177.584 0.055 0.000 1.186 394 A CA 1.520 53.501 52.037 -0.094 0.000 0.616 394 A CB -0.500 18.429 19.000 -0.118 0.000 0.823 394 A HN 0.463 nan 8.150 nan 0.000 0.442 395 E N 0.276 120.517 120.200 0.068 0.000 2.097 395 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 395 E C 2.195 178.832 176.600 0.061 0.000 1.000 395 E CA 1.396 57.842 56.400 0.076 0.000 0.804 395 E CB -0.353 29.393 29.700 0.078 0.000 0.740 395 E HN 0.497 nan 8.360 nan 0.000 0.454 396 A N 0.050 122.896 122.820 0.044 0.000 2.076 396 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 396 A C 1.405 178.870 177.584 -0.198 0.000 1.160 396 A CA 1.698 53.688 52.037 -0.079 0.000 0.653 396 A CB -0.623 18.290 19.000 -0.145 0.000 0.801 396 A HN 0.295 nan 8.150 nan 0.000 0.455 397 H N -2.074 116.971 119.070 -0.042 0.000 2.586 397 H HA 0.264 4.820 4.556 -0.001 0.000 0.273 397 H C 1.388 176.807 175.328 0.152 0.000 0.997 397 H CA -0.091 55.965 56.048 0.013 0.000 1.177 397 H CB 0.220 29.870 29.762 -0.187 0.000 1.471 397 H HN 0.292 nan 8.280 nan 0.000 0.538 398 L N 0.323 121.650 121.223 0.174 0.000 2.046 398 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 398 L C 2.544 179.475 176.870 0.102 0.000 1.077 398 L CA 1.881 56.801 54.840 0.132 0.000 0.747 398 L CB -1.102 41.008 42.059 0.086 0.000 0.896 398 L HN 0.433 nan 8.230 nan 0.000 0.432 399 G N -0.831 108.013 108.800 0.073 0.000 2.491 399 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.218 399 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.218 399 G C 1.748 176.683 174.900 0.057 0.000 1.180 399 G CA 1.172 46.301 45.100 0.048 0.000 0.774 399 G HN 0.312 nan 8.290 nan 0.000 0.562 400 K N 0.344 120.800 120.400 0.094 0.000 2.113 400 K HA 0.017 4.337 4.320 -0.001 0.000 0.208 400 K C 2.326 178.945 176.600 0.032 0.000 1.047 400 K CA 1.059 57.402 56.287 0.093 0.000 0.928 400 K CB -0.468 32.164 32.500 0.220 0.000 0.716 400 K HN 0.371 nan 8.250 nan 0.000 0.446 401 L N -0.211 121.038 121.223 0.043 0.000 2.554 401 L HA 0.090 4.429 4.340 -0.001 0.000 0.226 401 L C 0.398 177.261 176.870 -0.012 0.000 1.137 401 L CA 0.444 55.265 54.840 -0.031 0.000 0.863 401 L CB -0.557 41.493 42.059 -0.015 0.000 0.985 401 L HN 0.420 nan 8.230 nan 0.000 0.451 402 N N -0.928 117.779 118.700 0.011 0.000 2.776 402 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 402 N C -0.275 175.240 175.510 0.010 0.000 1.111 402 N CA -0.062 52.992 53.050 0.007 0.000 0.711 402 N CB -0.612 37.871 38.487 -0.006 0.000 1.065 402 N HN 0.005 nan 8.380 nan 0.000 0.556 403 V N 1.067 120.995 119.914 0.023 0.000 2.614 403 V HA 0.141 4.261 4.120 -0.001 0.000 0.291 403 V C 0.599 176.704 176.094 0.019 0.000 1.049 403 V CA 0.295 62.609 62.300 0.023 0.000 1.038 403 V CB 1.496 33.343 31.823 0.041 0.000 0.980 403 V HN 0.046 nan 8.190 nan 0.000 0.481 404 K N 5.206 125.612 120.400 0.011 0.000 2.389 404 K HA 0.421 4.741 4.320 -0.001 0.000 0.261 404 K C -0.852 175.749 176.600 0.001 0.000 1.014 404 K CA -0.809 55.482 56.287 0.006 0.000 0.920 404 K CB 1.739 34.240 32.500 0.001 0.000 1.149 404 K HN 0.359 nan 8.250 nan 0.000 0.444 405 L N 1.939 123.164 121.223 0.003 0.000 2.417 405 L HA 0.171 4.511 4.340 -0.001 0.000 0.268 405 L C 0.112 176.968 176.870 -0.024 0.000 1.158 405 L CA 0.644 55.476 54.840 -0.013 0.000 0.819 405 L CB 1.136 43.192 42.059 -0.004 0.000 1.112 405 L HN 0.508 nan 8.230 nan 0.000 0.458 406 T N 3.076 117.600 114.554 -0.051 0.000 2.922 406 T HA 0.389 4.739 4.350 -0.001 0.000 0.285 406 T C -0.525 174.139 174.700 -0.060 0.000 1.005 406 T CA -0.487 61.583 62.100 -0.050 0.000 1.061 406 T CB 1.097 69.930 68.868 -0.059 0.000 1.007 406 T HN 0.357 nan 8.240 nan 0.000 0.502 407 K N 2.203 122.585 120.400 -0.031 0.000 2.358 407 K HA 0.493 4.812 4.320 -0.001 0.000 0.260 407 K C -0.902 175.696 176.600 -0.003 0.000 0.956 407 K CA -0.754 55.529 56.287 -0.008 0.000 0.834 407 K CB 0.561 33.072 32.500 0.018 0.000 1.102 407 K HN 0.227 nan 8.250 nan 0.000 0.431 408 L N 3.003 124.232 121.223 0.010 0.000 2.506 408 L HA 0.118 4.457 4.340 -0.001 0.000 0.281 408 L C 0.551 177.442 176.870 0.034 0.000 1.228 408 L CA 0.756 55.611 54.840 0.025 0.000 0.850 408 L CB 0.401 42.501 42.059 0.068 0.000 1.110 408 L HN 0.894 nan 8.230 nan 0.000 0.496 409 T N -0.767 113.803 114.554 0.025 0.000 2.847 409 T HA 0.195 4.545 4.350 -0.001 0.000 0.279 409 T C 0.971 175.693 174.700 0.036 0.000 0.984 409 T CA -0.711 61.403 62.100 0.023 0.000 0.988 409 T CB 0.945 69.819 68.868 0.009 0.000 1.040 409 T HN 0.530 nan 8.240 nan 0.000 0.528 410 E N 0.358 120.577 120.200 0.032 0.000 2.160 410 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 410 E C 1.886 178.512 176.600 0.044 0.000 0.991 410 E CA 1.273 57.695 56.400 0.037 0.000 0.810 410 E CB -0.177 29.539 29.700 0.028 0.000 0.742 410 E HN 0.784 nan 8.360 nan 0.000 0.466 411 K N 0.223 120.644 120.400 0.035 0.000 2.025 411 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 411 K C 2.271 178.912 176.600 0.069 0.000 1.049 411 K CA 1.388 57.699 56.287 0.040 0.000 0.933 411 K CB 0.019 32.526 32.500 0.011 0.000 0.714 411 K HN 0.067 nan 8.250 nan 0.000 0.438 412 Q N -0.188 119.644 119.800 0.053 0.000 2.020 412 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 412 Q C 2.119 178.199 176.000 0.133 0.000 0.982 412 Q CA 1.660 57.513 55.803 0.084 0.000 0.838 412 Q CB -0.213 28.550 28.738 0.041 0.000 0.899 412 Q HN 0.425 nan 8.270 nan 0.000 0.423 413 A N 0.765 123.644 122.820 0.098 0.000 1.948 413 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 413 A C 2.036 179.674 177.584 0.091 0.000 1.177 413 A CA 1.522 53.619 52.037 0.100 0.000 0.636 413 A CB -0.468 18.583 19.000 0.086 0.000 0.815 413 A HN 0.309 nan 8.150 nan 0.000 0.449 414 Q N -1.966 117.890 119.800 0.093 0.000 2.049 414 Q HA -0.156 4.183 4.340 -0.001 0.000 0.198 414 Q C 2.019 178.082 176.000 0.105 0.000 0.971 414 Q CA 1.743 57.595 55.803 0.082 0.000 0.833 414 Q CB -0.511 28.274 28.738 0.077 0.000 0.896 414 Q HN 0.856 nan 8.270 nan 0.000 0.434 415 Y N 1.284 121.591 120.300 0.011 0.000 2.128 415 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 415 Y C 2.028 177.933 175.900 0.010 0.000 1.154 415 Y CA 1.435 59.540 58.100 0.009 0.000 1.149 415 Y CB -0.302 38.162 38.460 0.006 0.000 0.976 415 Y HN 0.010 nan 8.280 nan 0.000 0.505 416 L N -0.430 120.847 121.223 0.091 0.000 2.376 416 L HA 0.049 4.389 4.340 -0.001 0.000 0.219 416 L C 1.616 178.465 176.870 -0.035 0.000 1.133 416 L CA 0.837 55.676 54.840 -0.002 0.000 0.816 416 L CB -0.864 41.247 42.059 0.088 0.000 0.933 416 L HN 0.548 nan 8.230 nan 0.000 0.449 417 G N 1.348 110.141 108.800 -0.011 0.000 2.225 417 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.264 417 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.264 417 G C 0.039 174.939 174.900 0.001 0.000 1.060 417 G CA 0.674 45.764 45.100 -0.015 0.000 0.833 417 G HN 0.416 nan 8.290 nan 0.000 0.498 418 M N -2.107 117.510 119.600 0.028 0.000 2.618 418 M HA 0.821 5.301 4.480 -0.001 0.000 0.281 418 M C -3.064 173.262 176.300 0.044 0.000 1.267 418 M CA -2.505 52.812 55.300 0.028 0.000 0.845 418 M CB 1.936 34.570 32.600 0.057 0.000 1.732 418 M HN -0.100 nan 8.290 nan 0.000 0.461 419 P HA 0.267 nan 4.420 nan 0.000 0.274 419 P C 0.755 178.105 177.300 0.083 0.000 1.231 419 P CA -0.575 62.531 63.100 0.010 0.000 0.790 419 P CB 0.628 32.297 31.700 -0.052 0.000 0.951 420 I N 0.713 121.343 120.570 0.100 0.000 2.248 420 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 420 I C 1.040 177.320 176.117 0.271 0.000 1.107 420 I CA 1.911 63.315 61.300 0.173 0.000 1.373 420 I CB -0.873 37.190 38.000 0.104 0.000 1.055 420 I HN 0.415 nan 8.210 nan 0.000 0.418 421 N N 0.191 118.946 118.700 0.090 0.000 2.516 421 N HA 0.068 4.808 4.740 -0.001 0.000 0.197 421 N C 1.190 176.445 175.510 -0.426 0.000 1.064 421 N CA 0.466 53.514 53.050 -0.003 0.000 0.866 421 N CB -0.470 38.019 38.487 0.004 0.000 1.255 421 N HN 0.219 nan 8.380 nan 0.000 0.447 422 G N 3.095 111.707 108.800 -0.314 0.000 2.614 422 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.229 422 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.229 422 G C -2.297 172.194 174.900 -0.681 0.000 1.232 422 G CA -0.404 44.481 45.100 -0.359 0.000 0.857 422 G HN 0.057 nan 8.290 nan 0.000 0.560 423 P HA -0.074 nan 4.420 nan 0.000 0.261 423 P C -0.005 177.035 177.300 -0.433 0.000 1.165 423 P CA 0.456 63.303 63.100 -0.421 0.000 0.759 423 P CB 0.162 31.760 31.700 -0.171 0.000 0.772 424 F N 1.646 121.577 119.950 -0.031 0.000 2.765 424 F HA 0.167 4.694 4.527 -0.001 0.000 0.302 424 F C 1.342 177.031 175.800 -0.185 0.000 1.111 424 F CA 0.713 58.664 58.000 -0.082 0.000 1.359 424 F CB 0.007 38.969 39.000 -0.063 0.000 1.097 424 F HN 0.054 nan 8.300 nan 0.000 0.577 425 K N 0.715 121.075 120.400 -0.067 0.000 2.502 425 K HA 0.370 4.690 4.320 -0.001 0.000 0.257 425 K C -2.888 173.607 176.600 -0.174 0.000 0.938 425 K CA -1.814 54.314 56.287 -0.264 0.000 0.819 425 K CB 2.018 34.186 32.500 -0.554 0.000 1.333 425 K HN -0.272 nan 8.250 nan 0.000 0.434 426 P HA 0.076 nan 4.420 nan 0.000 0.272 426 P C -0.006 177.159 177.300 -0.225 0.000 1.230 426 P CA -0.080 62.862 63.100 -0.264 0.000 0.788 426 P CB 0.680 32.067 31.700 -0.521 0.000 0.949 427 D N -0.083 120.252 120.400 -0.107 0.000 2.221 427 D HA -0.175 4.465 4.640 -0.001 0.000 0.204 427 D C 1.604 177.910 176.300 0.010 0.000 0.982 427 D CA 1.432 55.426 54.000 -0.009 0.000 0.857 427 D CB -0.380 40.450 40.800 0.051 0.000 0.934 427 D HN 0.635 nan 8.370 nan 0.000 0.475 428 H N -1.566 117.543 119.070 0.065 0.000 2.547 428 H HA -0.043 4.513 4.556 -0.001 0.000 0.266 428 H C 0.290 175.648 175.328 0.049 0.000 0.988 428 H CA -0.331 55.743 56.048 0.043 0.000 1.147 428 H CB -0.801 28.978 29.762 0.027 0.000 1.365 428 H HN 0.077 nan 8.280 nan 0.000 0.589 429 Y N 3.214 123.352 120.300 -0.271 0.000 2.620 429 Y HA -0.003 4.546 4.550 -0.001 0.000 0.330 429 Y C 1.133 176.981 175.900 -0.087 0.000 1.186 429 Y CA 0.179 58.131 58.100 -0.247 0.000 1.467 429 Y CB 0.504 38.694 38.460 -0.450 0.000 1.262 429 Y HN 0.050 nan 8.280 nan 0.000 0.550 430 R N 3.722 123.880 120.500 -0.571 0.000 2.334 430 R HA 0.092 4.432 4.340 -0.001 0.000 0.212 430 R C -0.717 175.510 176.300 -0.122 0.000 0.897 430 R CA -0.123 55.845 56.100 -0.220 0.000 1.056 430 R CB 0.007 30.200 30.300 -0.179 0.000 1.046 430 R HN 0.794 nan 8.270 nan 0.000 0.513 431 Y N 0.000 119.886 120.300 -0.690 0.000 2.660 431 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 431 Y CA 0.000 57.979 58.100 -0.202 0.000 1.940 431 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758