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 3ct9_1_A DATA FIRST_RESID 3 DATA SEQUENCE YDIPTXTAEA VSLLKSLISI PSISREETQA ADFLQNYIEA EGXQTGRKGN DATA SEQUENCE NVWCLSPXFD LKKPTILLNS HIDTVKPVXX XXXXXFTPRE ENGKLYGLGS DATA SEQUENCE NDAGASVVSL LQVFLQLCRT SQNYNLIYLA SCEEEVSGKE GIESVLPGLP DATA SEQUENCE PVSFAIVGEP TEXQPAIAEK GLXVLDVTAT GKAGHAARDE GDNAIYKVLN DATA SEQUENCE DIAWFRDYRF EKESPLLGPV KXSVTVINAG TQHNVVPDKC TFVVDIRSNE DATA SEQUENCE LYSNEDLFAE IRKHIACDAK ARSFRLNSSR IDEKHPFVQK AVKXGRIPFG DATA SEQUENCE SPTLSDQALX SFASVKIGPG RSSRSHTAEE YIXLKEIEEA IGIYLDLLDG DATA SEQUENCE LKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.917 175.900 0.029 0.000 1.272 3 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 3 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 4 D N 2.486 123.004 120.400 0.195 0.000 2.468 4 D HA 0.325 4.965 4.640 0.000 0.000 0.218 4 D C 0.731 177.103 176.300 0.120 0.000 1.155 4 D CA 0.302 54.374 54.000 0.121 0.000 0.924 4 D CB 0.421 41.274 40.800 0.088 0.000 1.029 4 D HN 0.636 nan 8.370 nan 0.000 0.515 5 I N 3.946 124.584 120.570 0.114 0.000 2.252 5 I HA -0.143 4.027 4.170 0.000 0.000 0.245 5 I C -0.635 175.524 176.117 0.070 0.000 1.102 5 I CA 0.619 61.973 61.300 0.090 0.000 1.385 5 I CB -0.856 37.194 38.000 0.085 0.000 1.064 5 I HN 0.327 nan 8.210 nan 0.000 0.414 6 P HA -0.088 nan 4.420 nan 0.000 0.215 6 P C 0.813 178.146 177.300 0.054 0.000 1.153 6 P CA 1.200 64.331 63.100 0.052 0.000 0.853 6 P CB -0.221 31.506 31.700 0.045 0.000 0.788 10 A N 1.519 124.372 122.820 0.056 0.000 1.969 10 A HA -0.037 4.283 4.320 0.000 0.000 0.218 10 A C 1.907 179.530 177.584 0.064 0.000 1.169 10 A CA 1.957 54.027 52.037 0.054 0.000 0.635 10 A CB -0.435 18.596 19.000 0.051 0.000 0.810 10 A HN 0.625 nan 8.150 nan 0.000 0.445 11 E N -0.292 119.954 120.200 0.077 0.000 2.072 11 E HA -0.004 4.346 4.350 0.000 0.000 0.190 11 E C 2.337 178.986 176.600 0.081 0.000 0.982 11 E CA 0.737 57.200 56.400 0.104 0.000 0.803 11 E CB -0.255 29.523 29.700 0.131 0.000 0.755 11 E HN 0.597 nan 8.360 nan 0.000 0.453 12 A N 1.067 123.924 122.820 0.062 0.000 1.902 12 A HA -0.147 4.173 4.320 0.000 0.000 0.217 12 A C 2.483 180.079 177.584 0.020 0.000 1.181 12 A CA 1.174 53.232 52.037 0.035 0.000 0.623 12 A CB -0.673 18.358 19.000 0.051 0.000 0.818 12 A HN 0.117 nan 8.150 nan 0.000 0.443 13 V N -0.430 119.505 119.914 0.035 0.000 2.515 13 V HA -0.177 3.943 4.120 0.000 0.000 0.250 13 V C 2.790 178.898 176.094 0.024 0.000 1.058 13 V CA 2.190 64.508 62.300 0.030 0.000 1.064 13 V CB -0.500 31.345 31.823 0.037 0.000 0.675 13 V HN 0.673 nan 8.190 nan 0.000 0.461 14 S N -0.236 115.485 115.700 0.036 0.000 2.368 14 S HA -0.145 4.325 4.470 0.000 0.000 0.224 14 S C 1.911 176.527 174.600 0.025 0.000 1.029 14 S CA 1.653 59.880 58.200 0.046 0.000 0.988 14 S CB -0.228 63.021 63.200 0.081 0.000 0.838 14 S HN 0.433 nan 8.310 nan 0.000 0.462 15 L N 1.308 122.519 121.223 -0.019 0.000 2.072 15 L HA 0.166 4.506 4.340 0.000 0.000 0.205 15 L C 2.070 178.887 176.870 -0.088 0.000 1.079 15 L CA 1.442 56.221 54.840 -0.102 0.000 0.752 15 L CB -0.869 41.002 42.059 -0.314 0.000 0.906 15 L HN 0.389 nan 8.230 nan 0.000 0.436 16 L N -0.296 120.892 121.223 -0.057 0.000 2.079 16 L HA -0.221 4.119 4.340 0.000 0.000 0.210 16 L C 2.567 179.406 176.870 -0.051 0.000 1.081 16 L CA 1.842 56.654 54.840 -0.045 0.000 0.752 16 L CB -0.908 41.144 42.059 -0.012 0.000 0.896 16 L HN 0.133 nan 8.230 nan 0.000 0.433 17 K N -1.147 119.230 120.400 -0.039 0.000 2.026 17 K HA -0.062 4.258 4.320 0.000 0.000 0.208 17 K C 2.274 178.817 176.600 -0.095 0.000 1.048 17 K CA 1.391 57.655 56.287 -0.039 0.000 0.929 17 K CB -1.077 31.416 32.500 -0.012 0.000 0.713 17 K HN 0.591 nan 8.250 nan 0.000 0.439 18 S N 1.001 116.615 115.700 -0.143 0.000 2.399 18 S HA -0.017 4.453 4.470 0.000 0.000 0.231 18 S C 1.904 176.217 174.600 -0.477 0.000 1.022 18 S CA 1.283 59.281 58.200 -0.336 0.000 0.983 18 S CB -0.337 62.623 63.200 -0.400 0.000 0.803 18 S HN 0.244 nan 8.310 nan 0.000 0.480 19 L N 0.572 121.604 121.223 -0.318 0.000 2.095 19 L HA 0.040 4.380 4.340 0.000 0.000 0.204 19 L C 2.119 178.893 176.870 -0.160 0.000 1.080 19 L CA 0.823 55.511 54.840 -0.254 0.000 0.759 19 L CB -0.504 41.466 42.059 -0.148 0.000 0.914 19 L HN 0.266 nan 8.230 nan 0.000 0.439 20 I N -0.422 120.090 120.570 -0.096 0.000 2.264 20 I HA -0.294 3.876 4.170 0.000 0.000 0.248 20 I C 2.414 178.528 176.117 -0.006 0.000 1.111 20 I CA 1.238 62.527 61.300 -0.018 0.000 1.382 20 I CB -0.271 37.736 38.000 0.012 0.000 1.060 20 I HN 0.153 nan 8.210 nan 0.000 0.418 21 S N 0.364 116.019 115.700 -0.074 0.000 2.474 21 S HA 0.083 4.553 4.470 0.000 0.000 0.235 21 S C 0.900 175.390 174.600 -0.183 0.000 0.997 21 S CA 0.656 58.807 58.200 -0.082 0.000 0.949 21 S CB -0.311 62.824 63.200 -0.108 0.000 0.766 21 S HN 0.259 nan 8.310 nan 0.000 0.517 22 I N 2.928 123.357 120.570 -0.235 0.000 2.307 22 I HA 0.269 4.440 4.170 0.000 0.000 0.289 22 I C -2.719 173.189 176.117 -0.349 0.000 1.021 22 I CA -2.634 58.495 61.300 -0.285 0.000 1.224 22 I CB 1.323 39.171 38.000 -0.253 0.000 1.376 22 I HN -0.175 nan 8.210 nan 0.000 0.470 23 P HA 0.022 nan 4.420 nan 0.000 0.267 23 P C -0.329 176.817 177.300 -0.257 0.000 1.209 23 P CA 0.002 62.690 63.100 -0.688 0.000 0.763 23 P CB 0.474 31.558 31.700 -1.027 0.000 0.816 24 S N 2.951 118.588 115.700 -0.105 0.000 2.300 24 S HA 0.270 4.740 4.470 0.000 0.000 0.172 24 S C 0.100 174.711 174.600 0.019 0.000 1.484 24 S CA -0.751 57.426 58.200 -0.037 0.000 1.265 24 S CB -0.430 62.753 63.200 -0.029 0.000 1.313 24 S HN 0.062 nan 8.310 nan 0.000 0.387 25 I N 2.192 122.782 120.570 0.033 0.000 2.813 25 I HA 0.140 4.310 4.170 0.000 0.000 0.287 25 I C 1.080 177.212 176.117 0.026 0.000 1.196 25 I CA 0.059 61.387 61.300 0.047 0.000 1.421 25 I CB -0.212 37.823 38.000 0.058 0.000 1.365 25 I HN 0.426 nan 8.210 nan 0.000 0.591 26 S N 6.637 122.350 115.700 0.022 0.000 2.642 26 S HA -0.057 4.413 4.470 0.000 0.000 0.308 26 S C 1.033 175.637 174.600 0.007 0.000 1.255 26 S CA 0.132 58.340 58.200 0.013 0.000 1.057 26 S CB -0.031 63.167 63.200 -0.003 0.000 0.785 26 S HN 0.652 nan 8.310 nan 0.000 0.500 27 R N 0.577 121.082 120.500 0.007 0.000 3.840 27 R HA -0.170 4.170 4.340 0.000 0.000 0.464 27 R C -0.392 175.909 176.300 0.003 0.000 0.986 27 R CA 1.566 57.669 56.100 0.004 0.000 1.305 27 R CB -1.376 28.924 30.300 -0.000 0.000 1.950 27 R HN 0.753 nan 8.270 nan 0.000 0.526 28 E N 0.539 120.740 120.200 0.003 0.000 3.575 28 E HA 0.097 4.447 4.350 0.000 0.000 0.201 28 E C -0.636 175.957 176.600 -0.012 0.000 0.999 28 E CA -0.206 56.191 56.400 -0.005 0.000 1.315 28 E CB 0.794 30.489 29.700 -0.007 0.000 1.146 28 E HN 0.245 nan 8.360 nan 0.000 0.453 29 E N -0.196 120.002 120.200 -0.003 0.000 2.419 29 E HA 0.037 4.387 4.350 0.000 0.000 0.190 29 E C 1.118 177.717 176.600 -0.002 0.000 1.040 29 E CA 0.131 56.529 56.400 -0.003 0.000 0.900 29 E CB 0.291 30.000 29.700 0.015 0.000 1.054 29 E HN 0.053 nan 8.360 nan 0.000 0.462 30 T N 0.985 115.537 114.554 -0.005 0.000 2.684 30 T HA -0.249 4.101 4.350 0.000 0.000 0.267 30 T C 1.700 176.404 174.700 0.006 0.000 1.036 30 T CA 1.541 63.641 62.100 0.001 0.000 1.148 30 T CB -0.115 68.751 68.868 -0.003 0.000 0.863 30 T HN 0.283 nan 8.240 nan 0.000 0.436 31 Q N 0.506 120.303 119.800 -0.005 0.000 2.079 31 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 31 Q C 2.747 178.766 176.000 0.032 0.000 0.974 31 Q CA 1.254 57.061 55.803 0.007 0.000 0.840 31 Q CB -0.307 28.418 28.738 -0.022 0.000 0.898 31 Q HN 0.556 nan 8.270 nan 0.000 0.430 32 A N 1.061 123.880 122.820 -0.001 0.000 1.933 32 A HA -0.090 4.230 4.320 0.000 0.000 0.218 32 A C 2.248 179.876 177.584 0.075 0.000 1.175 32 A CA 1.540 53.582 52.037 0.009 0.000 0.628 32 A CB -0.623 18.357 19.000 -0.033 0.000 0.814 32 A HN 0.385 nan 8.150 nan 0.000 0.444 33 A N -0.283 122.568 122.820 0.053 0.000 1.968 33 A HA -0.069 4.251 4.320 0.000 0.000 0.217 33 A C 1.734 179.355 177.584 0.061 0.000 1.169 33 A CA 1.645 53.714 52.037 0.054 0.000 0.638 33 A CB -0.431 18.585 19.000 0.028 0.000 0.812 33 A HN 0.423 nan 8.150 nan 0.000 0.446 34 D N -0.757 119.681 120.400 0.064 0.000 2.078 34 D HA -0.146 4.494 4.640 0.000 0.000 0.193 34 D C 1.591 177.946 176.300 0.092 0.000 0.990 34 D CA 1.274 55.307 54.000 0.056 0.000 0.827 34 D CB -0.492 40.340 40.800 0.054 0.000 0.975 34 D HN 0.413 nan 8.370 nan 0.000 0.451 35 F N 0.850 120.800 119.950 -0.000 0.000 2.043 35 F HA -0.231 4.296 4.527 0.000 0.000 0.297 35 F C 2.209 178.037 175.800 0.046 0.000 1.121 35 F CA 1.133 59.143 58.000 0.018 0.000 1.199 35 F CB -0.424 38.576 39.000 -0.000 0.000 0.968 35 F HN -0.055 nan 8.300 nan 0.000 0.478 36 L N 0.666 122.065 121.223 0.294 0.000 2.042 36 L HA -0.256 4.084 4.340 0.000 0.000 0.210 36 L C 2.496 179.434 176.870 0.114 0.000 1.076 36 L CA 2.215 57.173 54.840 0.197 0.000 0.749 36 L CB -1.175 40.978 42.059 0.156 0.000 0.893 36 L HN 0.438 nan 8.230 nan 0.000 0.432 37 Q N -0.975 118.858 119.800 0.055 0.000 2.084 37 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 37 Q C 1.899 177.886 176.000 -0.021 0.000 0.978 37 Q CA 1.898 57.701 55.803 0.000 0.000 0.844 37 Q CB -0.053 28.661 28.738 -0.039 0.000 0.898 37 Q HN 0.575 nan 8.270 nan 0.000 0.426 38 N N -0.284 118.385 118.700 -0.052 0.000 2.120 38 N HA -0.186 4.554 4.740 0.000 0.000 0.188 38 N C 1.469 176.914 175.510 -0.107 0.000 1.024 38 N CA 1.262 54.249 53.050 -0.105 0.000 0.852 38 N CB -0.613 37.771 38.487 -0.172 0.000 1.003 38 N HN 0.372 nan 8.380 nan 0.000 0.424 39 Y N 1.786 121.950 120.300 -0.227 0.000 2.097 39 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 39 Y C 2.213 178.056 175.900 -0.095 0.000 1.152 39 Y CA 1.532 59.521 58.100 -0.184 0.000 1.136 39 Y CB -0.325 38.054 38.460 -0.135 0.000 0.975 39 Y HN -0.025 nan 8.280 nan 0.000 0.498 40 I N -0.053 120.581 120.570 0.107 0.000 2.286 40 I HA -0.247 3.923 4.170 0.000 0.000 0.248 40 I C 2.161 178.254 176.117 -0.040 0.000 1.115 40 I CA 1.275 62.604 61.300 0.048 0.000 1.392 40 I CB -0.451 37.594 38.000 0.076 0.000 1.065 40 I HN 0.309 nan 8.210 nan 0.000 0.418 41 E N 1.180 121.344 120.200 -0.060 0.000 2.106 41 E HA -0.150 4.200 4.350 0.000 0.000 0.192 41 E C 2.345 178.884 176.600 -0.102 0.000 0.984 41 E CA 1.356 57.713 56.400 -0.071 0.000 0.806 41 E CB -0.157 29.499 29.700 -0.072 0.000 0.750 41 E HN 0.481 nan 8.360 nan 0.000 0.458 42 A N 1.513 124.238 122.820 -0.159 0.000 2.067 42 A HA -0.134 4.186 4.320 0.000 0.000 0.219 42 A C 1.772 179.237 177.584 -0.198 0.000 1.158 42 A CA 0.916 52.841 52.037 -0.187 0.000 0.661 42 A CB -0.145 18.708 19.000 -0.246 0.000 0.801 42 A HN 0.021 nan 8.150 nan 0.000 0.452 43 E N -0.389 119.679 120.200 -0.219 0.000 2.511 43 E HA 0.243 4.593 4.350 0.000 0.000 0.196 43 E C 1.148 177.701 176.600 -0.079 0.000 1.066 43 E CA 0.665 56.966 56.400 -0.164 0.000 0.871 43 E CB -0.522 29.089 29.700 -0.150 0.000 0.863 43 E HN 0.711 nan 8.360 nan 0.000 0.520 47 T N -1.201 113.303 114.554 -0.084 0.000 2.902 47 T HA 0.847 5.197 4.350 0.000 0.000 0.280 47 T C 0.466 174.955 174.700 -0.353 0.000 0.992 47 T CA -0.267 61.721 62.100 -0.186 0.000 1.015 47 T CB 1.654 70.412 68.868 -0.183 0.000 1.044 47 T HN 0.566 nan 8.240 nan 0.000 0.520 48 G N -0.051 108.291 108.800 -0.763 0.000 2.498 48 G HA2 0.679 4.639 3.960 0.000 0.000 0.312 48 G HA3 0.679 4.639 3.960 0.000 0.000 0.312 48 G C -1.312 172.602 174.900 -1.644 0.000 1.230 48 G CA -1.171 43.163 45.100 -1.277 0.000 0.968 48 G HN 0.898 nan 8.290 nan 0.000 0.481 49 R N 0.218 119.921 120.500 -1.327 0.000 2.561 49 R HA 0.536 4.876 4.340 0.000 0.000 0.266 49 R C -1.755 174.391 176.300 -0.257 0.000 1.091 49 R CA -0.775 54.863 56.100 -0.769 0.000 0.927 49 R CB 1.870 31.950 30.300 -0.366 0.000 1.240 49 R HN 0.504 nan 8.270 nan 0.000 0.449 50 K N 3.037 123.490 120.400 0.088 0.000 2.601 50 K HA 0.397 4.717 4.320 0.000 0.000 0.249 50 K C 0.040 176.717 176.600 0.127 0.000 0.966 50 K CA 0.298 56.705 56.287 0.200 0.000 0.827 50 K CB 1.532 34.249 32.500 0.361 0.000 1.178 50 K HN 0.822 nan 8.250 nan 0.000 0.437 51 G N 3.775 112.614 108.800 0.065 0.000 2.596 51 G HA2 -0.342 3.618 3.960 0.000 0.000 0.304 51 G HA3 -0.342 3.618 3.960 0.000 0.000 0.304 51 G C 0.110 175.028 174.900 0.031 0.000 1.189 51 G CA 0.362 45.488 45.100 0.043 0.000 0.986 51 G HN 0.669 nan 8.290 nan 0.000 0.548 52 N N 2.529 121.252 118.700 0.038 0.000 2.328 52 N HA 0.180 4.920 4.740 0.000 0.000 0.247 52 N C -0.349 175.192 175.510 0.051 0.000 1.165 52 N CA -0.057 53.012 53.050 0.032 0.000 0.873 52 N CB 0.045 38.548 38.487 0.026 0.000 1.125 52 N HN 0.465 nan 8.380 nan 0.000 0.513 53 N N 0.619 119.371 118.700 0.086 0.000 2.426 53 N HA 0.245 4.985 4.740 0.000 0.000 0.275 53 N C -0.632 174.958 175.510 0.132 0.000 1.019 53 N CA -0.140 52.995 53.050 0.141 0.000 0.941 53 N CB 2.551 41.166 38.487 0.214 0.000 1.123 53 N HN -0.214 nan 8.380 nan 0.000 0.486 54 V N 2.930 122.898 119.914 0.090 0.000 2.448 54 V HA 0.541 4.661 4.120 0.000 0.000 0.295 54 V C -0.556 175.591 176.094 0.089 0.000 1.025 54 V CA -0.790 61.496 62.300 -0.022 0.000 0.859 54 V CB 0.706 32.519 31.823 -0.016 0.000 0.988 54 V HN 0.738 nan 8.190 nan 0.000 0.431 55 W N 3.927 125.207 121.300 -0.033 0.000 2.992 55 W HA 0.866 5.526 4.660 -0.000 0.000 0.342 55 W C -1.094 175.420 176.519 -0.009 0.000 1.176 55 W CA -1.264 56.047 57.345 -0.056 0.000 1.118 55 W CB 1.302 30.711 29.460 -0.085 0.000 1.457 55 W HN 0.664 nan 8.180 nan 0.000 0.573 56 C N 2.212 121.659 119.300 0.246 0.000 2.985 56 C HA 0.730 5.190 4.460 0.000 0.000 0.332 56 C C -0.860 174.322 174.990 0.321 0.000 1.164 56 C CA -0.831 58.300 59.018 0.189 0.000 1.347 56 C CB 0.387 28.176 27.740 0.082 0.000 1.764 56 C HN 0.757 nan 8.230 nan 0.000 0.489 57 L N 4.693 126.145 121.223 0.382 0.000 2.325 57 L HA 0.546 4.886 4.340 0.000 0.000 0.278 57 L C 0.794 177.980 176.870 0.527 0.000 1.023 57 L CA -0.154 54.955 54.840 0.448 0.000 0.811 57 L CB 1.903 44.076 42.059 0.190 0.000 1.249 57 L HN 0.878 nan 8.230 nan 0.000 0.431 58 S N 2.085 118.124 115.700 0.565 0.000 2.573 58 S HA 0.290 4.760 4.470 0.000 0.000 0.277 58 S C -2.058 172.693 174.600 0.252 0.000 1.346 58 S CA -1.032 57.334 58.200 0.277 0.000 1.034 58 S CB 0.027 63.309 63.200 0.137 0.000 0.879 58 S HN 0.449 nan 8.310 nan 0.000 0.528 62 D N 5.579 125.992 120.400 0.023 0.000 2.738 62 D HA 0.297 4.937 4.640 0.000 0.000 0.237 62 D C 0.131 176.457 176.300 0.044 0.000 1.123 62 D CA -0.619 53.435 54.000 0.090 0.000 0.856 62 D CB 1.788 42.617 40.800 0.049 0.000 1.552 62 D HN 0.604 nan 8.370 nan 0.000 0.480 63 L N 0.656 121.951 121.223 0.120 0.000 2.633 63 L HA -0.024 4.316 4.340 0.000 0.000 0.235 63 L C 1.691 178.587 176.870 0.044 0.000 1.163 63 L CA 0.722 55.621 54.840 0.098 0.000 0.859 63 L CB -0.327 41.797 42.059 0.109 0.000 0.973 63 L HN 0.260 nan 8.230 nan 0.000 0.451 64 K N -0.270 120.144 120.400 0.023 0.000 2.374 64 K HA 0.129 4.449 4.320 0.000 0.000 0.196 64 K C -0.016 176.583 176.600 -0.001 0.000 1.023 64 K CA 0.243 56.537 56.287 0.012 0.000 1.103 64 K CB 0.400 32.907 32.500 0.012 0.000 0.848 64 K HN 0.188 nan 8.250 nan 0.000 0.528 65 K N 0.954 121.342 120.400 -0.020 0.000 2.328 65 K HA 0.341 4.661 4.320 0.000 0.000 0.246 65 K C -2.736 173.849 176.600 -0.025 0.000 0.955 65 K CA -2.294 53.977 56.287 -0.027 0.000 0.817 65 K CB 1.712 34.173 32.500 -0.064 0.000 1.208 65 K HN -0.193 nan 8.250 nan 0.000 0.432 66 P HA 0.121 nan 4.420 nan 0.000 0.277 66 P C -0.884 176.428 177.300 0.021 0.000 1.240 66 P CA -0.334 62.788 63.100 0.037 0.000 0.798 66 P CB 0.878 32.631 31.700 0.088 0.000 0.979 67 T N 2.270 116.816 114.554 -0.015 0.000 2.841 67 T HA 0.549 4.899 4.350 0.000 0.000 0.283 67 T C 0.188 174.820 174.700 -0.113 0.000 1.000 67 T CA -0.389 61.676 62.100 -0.058 0.000 0.977 67 T CB 0.654 69.499 68.868 -0.039 0.000 0.979 67 T HN 0.214 nan 8.240 nan 0.000 0.446 68 I N 3.178 123.645 120.570 -0.173 0.000 2.377 68 I HA 0.405 4.575 4.170 0.000 0.000 0.293 68 I C -0.679 175.264 176.117 -0.291 0.000 0.987 68 I CA -1.034 60.016 61.300 -0.418 0.000 1.185 68 I CB 1.580 39.228 38.000 -0.587 0.000 1.341 68 I HN 0.321 nan 8.210 nan 0.000 0.455 69 L N 7.860 128.863 121.223 -0.367 0.000 2.275 69 L HA 0.482 4.822 4.340 0.000 0.000 0.288 69 L C -0.806 175.923 176.870 -0.235 0.000 1.046 69 L CA -0.051 54.649 54.840 -0.232 0.000 0.805 69 L CB 0.877 42.802 42.059 -0.224 0.000 1.193 69 L HN 0.421 nan 8.230 nan 0.000 0.426 70 L N 6.071 127.210 121.223 -0.140 0.000 2.272 70 L HA 0.531 4.871 4.340 0.000 0.000 0.289 70 L C -0.167 176.587 176.870 -0.192 0.000 1.032 70 L CA -0.301 54.460 54.840 -0.132 0.000 0.810 70 L CB 1.032 43.089 42.059 -0.004 0.000 1.205 70 L HN 0.692 nan 8.230 nan 0.000 0.422 71 N N 1.982 120.581 118.700 -0.170 0.000 2.235 71 N HA 0.528 5.268 4.740 0.000 0.000 0.293 71 N C -1.700 173.748 175.510 -0.104 0.000 1.083 71 N CA -0.055 52.884 53.050 -0.185 0.000 0.801 71 N CB 2.479 40.896 38.487 -0.117 0.000 1.559 71 N HN 0.573 nan 8.380 nan 0.000 0.472 72 S N 0.295 115.927 115.700 -0.114 0.000 2.688 72 S HA 0.422 4.892 4.470 0.000 0.000 0.275 72 S C -1.800 172.806 174.600 0.011 0.000 1.175 72 S CA -0.595 57.596 58.200 -0.014 0.000 0.818 72 S CB 0.724 63.916 63.200 -0.012 0.000 1.157 72 S HN 0.798 nan 8.310 nan 0.000 0.482 73 H N -0.124 118.935 119.070 -0.018 0.000 2.524 73 H HA 0.659 5.215 4.556 0.000 0.000 0.353 73 H C 0.843 176.174 175.328 0.005 0.000 1.136 73 H CA -0.683 55.358 56.048 -0.011 0.000 1.193 73 H CB 0.622 30.382 29.762 -0.002 0.000 1.558 73 H HN 0.582 nan 8.280 nan 0.000 0.515 74 I N -1.077 119.509 120.570 0.026 0.000 3.860 74 I HA 0.127 4.297 4.170 0.000 0.000 0.319 74 I C -0.213 175.930 176.117 0.043 0.000 1.279 74 I CA -0.363 60.931 61.300 -0.010 0.000 1.220 74 I CB -0.085 37.923 38.000 0.013 0.000 1.027 74 I HN 0.549 nan 8.210 nan 0.000 0.428 75 D N 1.416 121.918 120.400 0.170 0.000 2.383 75 D HA 0.298 4.938 4.640 0.000 0.000 0.248 75 D C -0.290 176.133 176.300 0.204 0.000 1.170 75 D CA -0.035 54.060 54.000 0.158 0.000 0.977 75 D CB 1.962 42.836 40.800 0.123 0.000 1.120 75 D HN -0.037 nan 8.370 nan 0.000 0.481 76 T N -0.837 113.789 114.554 0.119 0.000 2.864 76 T HA 0.425 4.776 4.350 0.000 0.000 0.299 76 T C -0.366 174.347 174.700 0.022 0.000 1.166 76 T CA -0.693 61.461 62.100 0.091 0.000 1.007 76 T CB 1.331 70.246 68.868 0.079 0.000 1.219 76 T HN 0.450 nan 8.240 nan 0.000 0.506 77 V N 0.834 120.708 119.914 -0.066 0.000 3.214 77 V HA 0.603 4.723 4.120 0.000 0.000 0.306 77 V C 0.402 176.463 176.094 -0.054 0.000 1.078 77 V CA -0.733 61.489 62.300 -0.129 0.000 1.077 77 V CB 0.133 31.751 31.823 -0.341 0.000 1.121 77 V HN 0.809 nan 8.190 nan 0.000 0.468 78 K N 1.632 122.004 120.400 -0.047 0.000 2.380 78 K HA 0.278 4.598 4.320 0.000 0.000 0.267 78 K C -2.348 174.221 176.600 -0.051 0.000 0.990 78 K CA -1.050 55.228 56.287 -0.016 0.000 0.946 78 K CB -0.128 32.363 32.500 -0.015 0.000 0.937 78 K HN 0.610 nan 8.250 nan 0.000 0.491 79 P HA -0.036 nan 4.420 nan 0.000 0.267 79 P C -0.164 177.082 177.300 -0.090 0.000 1.205 79 P CA -0.190 62.830 63.100 -0.135 0.000 0.765 79 P CB 0.653 32.196 31.700 -0.263 0.000 0.828 89 T N 0.178 114.818 114.554 0.144 0.000 2.965 89 T HA 0.640 4.990 4.350 0.000 0.000 0.306 89 T C -2.918 171.811 174.700 0.049 0.000 0.991 89 T CA -1.632 60.516 62.100 0.081 0.000 1.001 89 T CB 2.582 71.489 68.868 0.064 0.000 0.984 89 T HN 0.143 nan 8.240 nan 0.000 0.446 90 P HA 0.358 nan 4.420 nan 0.000 0.271 90 P C -0.602 176.711 177.300 0.022 0.000 1.226 90 P CA -0.435 62.682 63.100 0.029 0.000 0.765 90 P CB 0.754 32.465 31.700 0.019 0.000 0.835 91 R N 1.657 122.170 120.500 0.021 0.000 2.664 91 R HA 0.546 4.886 4.340 0.000 0.000 0.286 91 R C -0.023 176.283 176.300 0.012 0.000 0.967 91 R CA -0.785 55.323 56.100 0.013 0.000 0.933 91 R CB 2.051 32.356 30.300 0.008 0.000 1.146 91 R HN 0.472 nan 8.270 nan 0.000 0.468 92 E N 1.069 121.272 120.200 0.005 0.000 2.210 92 E HA 0.483 4.833 4.350 0.000 0.000 0.266 92 E C -1.437 175.154 176.600 -0.014 0.000 0.883 92 E CA -0.342 56.057 56.400 -0.001 0.000 0.761 92 E CB 1.667 31.370 29.700 0.006 0.000 1.156 92 E HN 0.710 nan 8.360 nan 0.000 0.412 93 E N 3.914 124.095 120.200 -0.032 0.000 2.506 93 E HA 0.207 4.557 4.350 0.000 0.000 0.308 93 E C -0.262 176.297 176.600 -0.070 0.000 0.931 93 E CA -0.166 56.208 56.400 -0.044 0.000 0.800 93 E CB 0.967 30.641 29.700 -0.043 0.000 1.292 93 E HN 0.735 nan 8.360 nan 0.000 0.401 94 N N 0.628 119.295 118.700 -0.056 0.000 2.862 94 N HA -0.158 4.582 4.740 0.000 0.000 0.246 94 N C 0.895 176.367 175.510 -0.064 0.000 1.111 94 N CA 1.585 54.596 53.050 -0.065 0.000 0.688 94 N CB -1.087 37.343 38.487 -0.095 0.000 1.018 94 N HN 2.315 nan 8.380 nan 0.000 0.556 95 G N 0.988 109.765 108.800 -0.038 0.000 2.338 95 G HA2 -0.301 3.659 3.960 0.000 0.000 0.296 95 G HA3 -0.301 3.659 3.960 0.000 0.000 0.296 95 G C -0.281 174.605 174.900 -0.022 0.000 1.040 95 G CA 1.404 46.492 45.100 -0.021 0.000 1.004 95 G HN 0.793 nan 8.290 nan 0.000 0.509 96 K N -0.769 119.611 120.400 -0.034 0.000 2.561 96 K HA 0.564 4.884 4.320 0.000 0.000 0.254 96 K C -1.315 175.283 176.600 -0.004 0.000 0.942 96 K CA -1.172 55.094 56.287 -0.034 0.000 0.818 96 K CB 1.174 33.560 32.500 -0.190 0.000 1.306 96 K HN 0.443 nan 8.250 nan 0.000 0.435 97 L N 4.595 125.856 121.223 0.064 0.000 2.280 97 L HA 0.571 4.911 4.340 0.000 0.000 0.287 97 L C -1.090 175.843 176.870 0.105 0.000 1.023 97 L CA 0.152 55.031 54.840 0.066 0.000 0.819 97 L CB 0.630 42.725 42.059 0.059 0.000 1.212 97 L HN 0.697 nan 8.230 nan 0.000 0.420 98 Y N 2.281 122.628 120.300 0.078 0.000 2.352 98 Y HA 0.832 5.382 4.550 0.000 0.000 0.326 98 Y C 0.721 176.660 175.900 0.065 0.000 1.166 98 Y CA -0.637 57.520 58.100 0.095 0.000 1.182 98 Y CB 1.347 nan 38.460 nan 0.000 1.216 98 Y HN 1.103 nan 8.280 nan 0.000 0.474 99 G N 0.454 109.292 108.800 0.063 0.000 2.352 99 G HA2 0.469 4.429 3.960 0.000 0.000 0.305 99 G HA3 0.469 4.429 3.960 0.000 0.000 0.305 99 G C -1.766 173.160 174.900 0.043 0.000 1.537 99 G CA -0.679 44.449 45.100 0.047 0.000 0.959 99 G HN 1.702 nan 8.290 nan 0.000 0.668 100 L N 1.692 122.939 121.223 0.041 0.000 2.477 100 L HA 0.523 4.863 4.340 0.000 0.000 0.272 100 L C 1.495 178.403 176.870 0.063 0.000 1.157 100 L CA 2.142 57.008 54.840 0.043 0.000 0.889 100 L CB 0.455 42.536 42.059 0.038 0.000 1.158 100 L HN 2.450 nan 8.230 nan 0.000 0.473 101 G N 2.239 111.065 108.800 0.043 0.000 2.157 101 G HA2 -0.330 3.630 3.960 0.000 0.000 0.239 101 G HA3 -0.330 3.630 3.960 0.000 0.000 0.239 101 G C 0.956 175.860 174.900 0.006 0.000 0.982 101 G CA 0.824 45.939 45.100 0.024 0.000 0.650 101 G HN 1.021 nan 8.290 nan 0.000 0.527 102 S N -0.039 115.673 115.700 0.020 0.000 2.368 102 S HA -0.071 4.399 4.470 0.000 0.000 0.224 102 S C 1.785 176.393 174.600 0.012 0.000 1.029 102 S CA 1.862 60.074 58.200 0.021 0.000 0.988 102 S CB -0.244 62.983 63.200 0.045 0.000 0.838 102 S HN 0.593 nan 8.310 nan 0.000 0.462 103 N N 1.516 120.216 118.700 0.001 0.000 2.258 103 N HA 0.027 4.767 4.740 0.000 0.000 0.183 103 N C -0.443 175.075 175.510 0.013 0.000 1.029 103 N CA 1.056 54.098 53.050 -0.014 0.000 0.857 103 N CB 0.069 38.516 38.487 -0.067 0.000 1.008 103 N HN 0.305 nan 8.380 nan 0.000 0.433 104 D N -0.331 120.093 120.400 0.038 0.000 2.462 104 D HA 0.517 5.157 4.640 0.000 0.000 0.249 104 D C -1.227 175.084 176.300 0.018 0.000 1.117 104 D CA -0.387 53.664 54.000 0.085 0.000 0.900 104 D CB 0.807 41.719 40.800 0.187 0.000 1.039 104 D HN 0.301 nan 8.370 nan 0.000 0.516 105 A N 2.265 124.966 122.820 -0.199 0.000 2.573 105 A HA 0.463 4.783 4.320 0.000 0.000 0.269 105 A C 1.606 179.108 177.584 -0.136 0.000 0.901 105 A CA 0.072 52.008 52.037 -0.168 0.000 1.066 105 A CB 0.244 19.099 19.000 -0.242 0.000 1.221 105 A HN 0.458 nan 8.150 nan 0.000 0.483 106 G N 0.168 108.909 108.800 -0.098 0.000 2.462 106 G HA2 -0.014 3.946 3.960 0.000 0.000 0.220 106 G HA3 -0.014 3.946 3.960 0.000 0.000 0.220 106 G C 1.502 176.397 174.900 -0.008 0.000 1.121 106 G CA 1.415 46.483 45.100 -0.054 0.000 0.758 106 G HN 0.872 nan 8.290 nan 0.000 0.559 107 A N 0.488 123.315 122.820 0.011 0.000 1.968 107 A HA 0.118 4.438 4.320 0.000 0.000 0.217 107 A C 2.675 180.308 177.584 0.082 0.000 1.169 107 A CA 2.040 54.103 52.037 0.045 0.000 0.638 107 A CB -0.350 18.678 19.000 0.047 0.000 0.812 107 A HN 0.295 nan 8.150 nan 0.000 0.446 108 S N -0.503 115.246 115.700 0.083 0.000 2.395 108 S HA -0.073 4.397 4.470 0.000 0.000 0.225 108 S C 1.898 176.564 174.600 0.109 0.000 1.027 108 S CA 1.133 59.414 58.200 0.136 0.000 0.965 108 S CB -0.334 62.941 63.200 0.124 0.000 0.812 108 S HN 0.325 nan 8.310 nan 0.000 0.482 109 V N 2.431 122.382 119.914 0.062 0.000 2.255 109 V HA -0.200 3.920 4.120 0.000 0.000 0.247 109 V C 2.564 178.730 176.094 0.120 0.000 1.051 109 V CA 2.055 64.411 62.300 0.093 0.000 1.018 109 V CB -1.015 30.827 31.823 0.032 0.000 0.641 109 V HN 0.576 nan 8.190 nan 0.000 0.445 110 V N -2.408 117.541 119.914 0.059 0.000 2.453 110 V HA -0.136 3.984 4.120 0.000 0.000 0.247 110 V C 2.240 178.367 176.094 0.055 0.000 1.048 110 V CA 2.141 64.457 62.300 0.027 0.000 1.049 110 V CB -0.782 31.041 31.823 0.001 0.000 0.672 110 V HN 0.462 nan 8.190 nan 0.000 0.457 111 S N 0.994 116.756 115.700 0.103 0.000 2.355 111 S HA 0.020 4.490 4.470 0.000 0.000 0.222 111 S C 1.909 176.568 174.600 0.098 0.000 1.031 111 S CA 1.978 60.270 58.200 0.153 0.000 0.993 111 S CB -0.531 62.843 63.200 0.291 0.000 0.859 111 S HN 0.576 nan 8.310 nan 0.000 0.453 112 L N 0.836 122.089 121.223 0.051 0.000 2.083 112 L HA -0.097 4.243 4.340 0.000 0.000 0.209 112 L C 2.375 179.262 176.870 0.028 0.000 1.083 112 L CA 0.625 55.442 54.840 -0.039 0.000 0.752 112 L CB -0.459 41.606 42.059 0.010 0.000 0.899 112 L HN 0.272 nan 8.230 nan 0.000 0.433 113 L N -0.575 120.611 121.223 -0.061 0.000 2.017 113 L HA -0.226 4.114 4.340 0.000 0.000 0.208 113 L C 2.650 179.481 176.870 -0.065 0.000 1.073 113 L CA 1.804 56.428 54.840 -0.361 0.000 0.745 113 L CB -0.735 41.082 42.059 -0.402 0.000 0.894 113 L HN 0.232 nan 8.230 nan 0.000 0.432 114 Q N -0.573 119.229 119.800 0.003 0.000 2.061 114 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 114 Q C 2.354 178.369 176.000 0.024 0.000 0.984 114 Q CA 1.940 57.767 55.803 0.040 0.000 0.846 114 Q CB -0.824 27.946 28.738 0.052 0.000 0.902 114 Q HN 0.482 nan 8.270 nan 0.000 0.421 115 V N 1.065 120.990 119.914 0.019 0.000 2.324 115 V HA -0.265 3.855 4.120 0.000 0.000 0.250 115 V C 2.077 178.188 176.094 0.027 0.000 1.060 115 V CA 2.021 64.315 62.300 -0.010 0.000 1.042 115 V CB -0.783 31.027 31.823 -0.022 0.000 0.650 115 V HN 0.256 nan 8.190 nan 0.000 0.450 116 F N 0.426 120.333 119.950 -0.072 0.000 2.102 116 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 116 F C 2.041 177.828 175.800 -0.022 0.000 1.105 116 F CA 1.780 59.760 58.000 -0.034 0.000 1.239 116 F CB -0.259 38.698 39.000 -0.071 0.000 0.991 116 F HN 0.036 nan 8.300 nan 0.000 0.474 117 L N 0.064 121.283 121.223 -0.007 0.000 2.191 117 L HA -0.191 4.149 4.340 0.000 0.000 0.212 117 L C 2.913 179.724 176.870 -0.099 0.000 1.103 117 L CA 1.347 56.135 54.840 -0.087 0.000 0.769 117 L CB -1.439 40.646 42.059 0.043 0.000 0.908 117 L HN 0.435 nan 8.230 nan 0.000 0.438 118 Q N 0.266 120.028 119.800 -0.064 0.000 2.089 118 Q HA -0.029 4.311 4.340 0.000 0.000 0.195 118 Q C 2.106 178.115 176.000 0.014 0.000 0.963 118 Q CA 0.993 56.793 55.803 -0.004 0.000 0.834 118 Q CB -0.824 27.863 28.738 -0.084 0.000 0.906 118 Q HN 0.524 nan 8.270 nan 0.000 0.452 119 L N 0.282 121.472 121.223 -0.054 0.000 2.191 119 L HA -0.163 4.177 4.340 0.000 0.000 0.212 119 L C 2.555 179.374 176.870 -0.086 0.000 1.103 119 L CA 0.769 55.600 54.840 -0.014 0.000 0.769 119 L CB -0.313 41.766 42.059 0.034 0.000 0.908 119 L HN 0.523 nan 8.230 nan 0.000 0.438 120 C N -0.320 118.853 119.300 -0.213 0.000 2.472 120 C HA -0.051 4.409 4.460 0.000 0.000 0.278 120 C C 2.464 177.381 174.990 -0.122 0.000 1.447 120 C CA 0.473 59.346 59.018 -0.243 0.000 1.773 120 C CB -1.156 26.323 27.740 -0.435 0.000 1.793 120 C HN 0.418 nan 8.230 nan 0.000 0.544 121 R N 0.348 120.809 120.500 -0.066 0.000 2.362 121 R HA 0.066 4.406 4.340 0.000 0.000 0.227 121 R C 0.691 176.982 176.300 -0.014 0.000 0.905 121 R CA 0.335 56.418 56.100 -0.029 0.000 1.067 121 R CB 0.102 30.402 30.300 -0.001 0.000 1.078 121 R HN 0.636 nan 8.270 nan 0.000 0.516 122 T N -2.959 111.587 114.554 -0.013 0.000 2.942 122 T HA 0.354 4.704 4.350 0.000 0.000 0.289 122 T C -0.157 174.508 174.700 -0.058 0.000 1.044 122 T CA -0.740 61.353 62.100 -0.012 0.000 1.023 122 T CB 2.222 71.119 68.868 0.048 0.000 1.123 122 T HN -0.135 nan 8.240 nan 0.000 0.512 123 S N 1.196 116.856 115.700 -0.067 0.000 2.457 123 S HA 0.488 4.958 4.470 0.000 0.000 0.289 123 S C -0.866 173.641 174.600 -0.155 0.000 1.163 123 S CA -0.627 57.512 58.200 -0.102 0.000 1.078 123 S CB -0.027 63.127 63.200 -0.076 0.000 0.987 123 S HN 0.642 nan 8.310 nan 0.000 0.482 124 Q N 2.113 121.754 119.800 -0.265 0.000 2.451 124 Q HA 0.365 4.705 4.340 0.000 0.000 0.281 124 Q C 0.780 176.522 176.000 -0.430 0.000 1.099 124 Q CA -0.472 55.050 55.803 -0.469 0.000 0.806 124 Q CB 1.028 29.193 28.738 -0.956 0.000 1.419 124 Q HN 0.773 nan 8.270 nan 0.000 0.427 125 N N 0.454 118.929 118.700 -0.375 0.000 2.521 125 N HA 0.040 4.780 4.740 0.000 0.000 0.188 125 N C 0.003 175.476 175.510 -0.062 0.000 1.146 125 N CA 1.101 54.066 53.050 -0.142 0.000 0.893 125 N CB -0.262 38.229 38.487 0.008 0.000 0.975 125 N HN 0.433 nan 8.380 nan 0.000 0.451 126 Y N -3.156 117.132 120.300 -0.021 0.000 2.605 126 Y HA 0.654 5.204 4.550 -0.000 0.000 0.343 126 Y C -0.594 175.235 175.900 -0.117 0.000 1.036 126 Y CA -2.225 55.845 58.100 -0.050 0.000 1.065 126 Y CB 0.566 39.032 38.460 0.009 0.000 1.288 126 Y HN -0.107 nan 8.280 nan 0.000 0.481 127 N N 0.787 119.491 118.700 0.006 0.000 2.458 127 N HA 0.596 5.336 4.740 0.000 0.000 0.271 127 N C -1.353 174.191 175.510 0.057 0.000 1.210 127 N CA -0.510 52.417 53.050 -0.205 0.000 0.978 127 N CB 1.724 39.678 38.487 -0.889 0.000 1.206 127 N HN 0.636 nan 8.380 nan 0.000 0.536 128 L N 0.957 122.245 121.223 0.109 0.000 2.388 128 L HA 0.586 4.926 4.340 0.000 0.000 0.264 128 L C -0.686 176.475 176.870 0.486 0.000 0.998 128 L CA -0.614 54.401 54.840 0.291 0.000 0.817 128 L CB 2.141 44.415 42.059 0.359 0.000 1.338 128 L HN 0.318 nan 8.230 nan 0.000 0.414 129 I N 1.895 122.686 120.570 0.368 0.000 2.466 129 I HA 0.286 4.456 4.170 0.000 0.000 0.289 129 I C -1.444 174.746 176.117 0.121 0.000 1.026 129 I CA -0.681 60.791 61.300 0.287 0.000 1.078 129 I CB 2.183 40.264 38.000 0.136 0.000 1.249 129 I HN 0.431 nan 8.210 nan 0.000 0.429 130 Y N 7.707 127.855 120.300 -0.254 0.000 2.331 130 Y HA 0.676 5.226 4.550 -0.000 0.000 0.338 130 Y C -1.496 174.300 175.900 -0.173 0.000 0.992 130 Y CA -0.842 57.004 58.100 -0.425 0.000 1.121 130 Y CB 1.381 39.172 38.460 -1.115 0.000 1.184 130 Y HN 0.484 nan 8.280 nan 0.000 0.469 131 L N 6.453 127.259 121.223 -0.695 0.000 2.376 131 L HA 0.835 5.175 4.340 0.000 0.000 0.275 131 L C -1.302 175.225 176.870 -0.572 0.000 0.987 131 L CA -0.695 53.894 54.840 -0.419 0.000 0.828 131 L CB 1.531 43.483 42.059 -0.178 0.000 1.249 131 L HN 0.742 nan 8.230 nan 0.000 0.409 132 A N 3.657 126.266 122.820 -0.351 0.000 2.273 132 A HA 0.697 5.017 4.320 0.000 0.000 0.320 132 A C -0.064 177.500 177.584 -0.033 0.000 1.358 132 A CA -0.136 51.790 52.037 -0.185 0.000 0.910 132 A CB 0.134 19.100 19.000 -0.057 0.000 1.159 132 A HN 0.826 nan 8.150 nan 0.000 0.526 133 S N 1.107 116.800 115.700 -0.012 0.000 2.672 133 S HA 0.700 5.170 4.470 0.000 0.000 0.276 133 S C 0.435 175.075 174.600 0.067 0.000 1.207 133 S CA -0.123 58.099 58.200 0.036 0.000 1.002 133 S CB 0.847 64.059 63.200 0.021 0.000 0.998 133 S HN 1.501 nan 8.310 nan 0.000 0.542 134 C N -0.604 118.731 119.300 0.058 0.000 2.871 134 C HA 0.752 5.212 4.460 0.000 0.000 0.351 134 C C 0.432 175.441 174.990 0.032 0.000 1.338 134 C CA -0.632 58.422 59.018 0.060 0.000 1.686 134 C CB 0.073 27.841 27.740 0.047 0.000 2.135 134 C HN 1.049 nan 8.230 nan 0.000 0.476 135 E N -0.519 119.695 120.200 0.023 0.000 2.883 135 E HA -0.270 4.080 4.350 0.000 0.000 0.271 135 E C 1.149 177.719 176.600 -0.050 0.000 1.049 135 E CA 0.956 57.351 56.400 -0.009 0.000 0.817 135 E CB -0.781 28.914 29.700 -0.008 0.000 1.407 135 E HN 0.833 nan 8.360 nan 0.000 0.434 136 E N 1.322 121.465 120.200 -0.094 0.000 2.031 136 E HA -0.216 4.134 4.350 0.000 0.000 0.193 136 E C 1.478 177.957 176.600 -0.202 0.000 0.994 136 E CA 1.319 57.598 56.400 -0.203 0.000 0.800 136 E CB 0.132 29.573 29.700 -0.431 0.000 0.752 136 E HN 0.362 nan 8.360 nan 0.000 0.447 137 E N 0.248 120.325 120.200 -0.205 0.000 2.267 137 E HA -0.130 4.220 4.350 0.000 0.000 0.197 137 E C 1.894 178.459 176.600 -0.058 0.000 0.998 137 E CA 1.317 57.650 56.400 -0.111 0.000 0.830 137 E CB 0.029 29.681 29.700 -0.079 0.000 0.751 137 E HN 0.355 nan 8.360 nan 0.000 0.491 138 V N -2.112 117.768 119.914 -0.057 0.000 3.276 138 V HA 0.163 4.283 4.120 0.000 0.000 0.319 138 V C 0.498 176.566 176.094 -0.043 0.000 1.427 138 V CA 0.150 62.426 62.300 -0.040 0.000 1.102 138 V CB -0.350 31.454 31.823 -0.031 0.000 1.020 138 V HN 0.126 nan 8.190 nan 0.000 0.456 139 S N -0.200 115.467 115.700 -0.056 0.000 3.410 139 S HA -0.140 4.330 4.470 0.000 0.000 0.369 139 S C 0.786 175.359 174.600 -0.044 0.000 0.961 139 S CA 0.543 58.710 58.200 -0.054 0.000 1.248 139 S CB -2.604 60.565 63.200 -0.052 0.000 0.914 139 S HN 1.860 nan 8.310 nan 0.000 0.497 140 G N 0.459 109.236 108.800 -0.038 0.000 2.527 140 G HA2 0.387 4.347 3.960 0.000 0.000 0.248 140 G HA3 0.387 4.347 3.960 0.000 0.000 0.248 140 G C 0.626 175.511 174.900 -0.025 0.000 1.231 140 G CA -0.662 44.421 45.100 -0.028 0.000 0.838 140 G HN 0.466 nan 8.290 nan 0.000 0.570 141 K N 0.022 120.409 120.400 -0.022 0.000 2.283 141 K HA -0.047 4.273 4.320 0.000 0.000 0.202 141 K C 1.416 178.010 176.600 -0.011 0.000 1.048 141 K CA 0.964 57.240 56.287 -0.020 0.000 0.948 141 K CB 0.231 32.720 32.500 -0.019 0.000 0.742 141 K HN 0.359 nan 8.250 nan 0.000 0.458 142 E N -0.074 120.123 120.200 -0.005 0.000 2.465 142 E HA 0.065 4.415 4.350 0.000 0.000 0.191 142 E C 0.661 177.268 176.600 0.013 0.000 1.053 142 E CA -0.096 56.308 56.400 0.007 0.000 0.869 142 E CB 0.591 30.297 29.700 0.009 0.000 0.977 142 E HN 0.336 nan 8.360 nan 0.000 0.483 143 G N 0.095 108.897 108.800 0.002 0.000 2.928 143 G HA2 0.041 4.001 3.960 0.000 0.000 0.163 143 G HA3 0.041 4.001 3.960 0.000 0.000 0.163 143 G C 1.097 175.998 174.900 0.001 0.000 1.573 143 G CA -0.466 44.637 45.100 0.004 0.000 1.084 143 G HN 0.240 nan 8.290 nan 0.000 0.569 144 I N -0.109 120.454 120.570 -0.012 0.000 2.454 144 I HA -0.097 4.073 4.170 0.000 0.000 0.254 144 I C 2.642 178.737 176.117 -0.035 0.000 1.156 144 I CA 1.478 62.764 61.300 -0.024 0.000 1.433 144 I CB -0.020 37.961 38.000 -0.032 0.000 1.082 144 I HN 0.711 nan 8.210 nan 0.000 0.432 145 E N 0.387 120.565 120.200 -0.036 0.000 2.118 145 E HA -0.274 4.076 4.350 0.000 0.000 0.195 145 E C 2.145 178.726 176.600 -0.032 0.000 0.992 145 E CA 1.709 58.086 56.400 -0.039 0.000 0.804 145 E CB 0.003 29.681 29.700 -0.036 0.000 0.741 145 E HN 0.633 nan 8.360 nan 0.000 0.458 146 S N -0.886 114.801 115.700 -0.021 0.000 2.453 146 S HA -0.048 4.422 4.470 0.000 0.000 0.231 146 S C 1.885 176.468 174.600 -0.029 0.000 1.005 146 S CA 0.818 59.011 58.200 -0.013 0.000 0.949 146 S CB 0.346 63.551 63.200 0.009 0.000 0.774 146 S HN 0.135 nan 8.310 nan 0.000 0.510 147 V N 1.367 121.248 119.914 -0.055 0.000 2.795 147 V HA 0.176 4.296 4.120 0.000 0.000 0.243 147 V C 2.336 178.311 176.094 -0.198 0.000 1.069 147 V CA 0.689 62.901 62.300 -0.147 0.000 1.089 147 V CB -0.527 31.199 31.823 -0.163 0.000 0.756 147 V HN 0.410 nan 8.190 nan 0.000 0.471 148 L N 0.596 121.751 121.223 -0.113 0.000 2.012 148 L HA -0.124 4.216 4.340 0.000 0.000 0.210 148 L C 0.022 176.855 176.870 -0.062 0.000 1.073 148 L CA 1.720 56.520 54.840 -0.067 0.000 0.748 148 L CB -2.014 40.062 42.059 0.028 0.000 0.891 148 L HN 0.370 nan 8.230 nan 0.000 0.431 149 P HA -0.110 nan 4.420 nan 0.000 0.223 149 P C 1.345 178.603 177.300 -0.069 0.000 1.144 149 P CA 1.450 64.526 63.100 -0.039 0.000 0.783 149 P CB -0.154 31.528 31.700 -0.030 0.000 0.771 150 G N -1.440 107.287 108.800 -0.122 0.000 2.662 150 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 150 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 150 G C 0.519 175.299 174.900 -0.201 0.000 1.141 150 G CA -0.075 44.939 45.100 -0.143 0.000 0.797 150 G HN 0.190 nan 8.290 nan 0.000 0.531 151 L N 1.314 122.378 121.223 -0.265 0.000 2.456 151 L HA 0.320 4.660 4.340 0.000 0.000 0.257 151 L C -1.517 175.252 176.870 -0.169 0.000 1.162 151 L CA -1.867 52.797 54.840 -0.293 0.000 0.808 151 L CB 0.659 42.501 42.059 -0.362 0.000 1.136 151 L HN -0.010 nan 8.230 nan 0.000 0.466 152 P HA 0.215 nan 4.420 nan 0.000 0.274 152 P C -2.577 174.703 177.300 -0.034 0.000 1.260 152 P CA -1.230 61.837 63.100 -0.055 0.000 0.793 152 P CB -0.727 30.965 31.700 -0.013 0.000 1.048 153 P HA 0.073 nan 4.420 nan 0.000 0.266 153 P C -0.760 176.468 177.300 -0.120 0.000 1.195 153 P CA 0.268 63.340 63.100 -0.046 0.000 0.768 153 P CB 0.213 31.913 31.700 -0.001 0.000 0.838 154 V N 2.416 122.143 119.914 -0.311 0.000 2.409 154 V HA 0.145 4.265 4.120 0.000 0.000 0.291 154 V C 1.437 177.319 176.094 -0.353 0.000 1.020 154 V CA 0.108 62.113 62.300 -0.491 0.000 0.848 154 V CB 1.235 32.395 31.823 -1.106 0.000 0.990 154 V HN 0.669 nan 8.190 nan 0.000 0.430 155 S N 4.914 120.528 115.700 -0.142 0.000 2.357 155 S HA 0.075 4.545 4.470 0.000 0.000 0.221 155 S C 0.322 175.034 174.600 0.186 0.000 1.031 155 S CA 1.446 59.678 58.200 0.052 0.000 0.982 155 S CB 0.041 63.326 63.200 0.142 0.000 0.853 155 S HN 0.857 nan 8.310 nan 0.000 0.458 156 F N -1.314 118.572 119.950 -0.107 0.000 2.741 156 F HA 0.770 5.297 4.527 0.000 0.000 0.311 156 F C -1.107 174.620 175.800 -0.122 0.000 1.149 156 F CA -0.953 57.010 58.000 -0.061 0.000 0.930 156 F CB 0.861 39.824 39.000 -0.061 0.000 1.312 156 F HN 0.075 nan 8.300 nan 0.000 0.450 157 A N 1.938 124.615 122.820 -0.240 0.000 2.423 157 A HA 0.880 5.200 4.320 0.000 0.000 0.304 157 A C -1.586 175.781 177.584 -0.361 0.000 1.104 157 A CA -0.949 50.867 52.037 -0.367 0.000 0.757 157 A CB 1.482 20.487 19.000 0.008 0.000 1.313 157 A HN 0.813 nan 8.150 nan 0.000 0.423 158 I N 1.068 121.426 120.570 -0.353 0.000 2.378 158 I HA 0.431 4.601 4.170 0.000 0.000 0.291 158 I C -0.916 175.139 176.117 -0.104 0.000 0.992 158 I CA -0.819 60.346 61.300 -0.224 0.000 1.154 158 I CB 1.956 39.832 38.000 -0.206 0.000 1.315 158 I HN 0.274 nan 8.210 nan 0.000 0.448 159 V N 5.055 124.947 119.914 -0.036 0.000 2.384 159 V HA 0.457 4.577 4.120 0.000 0.000 0.287 159 V C 0.572 176.702 176.094 0.059 0.000 1.020 159 V CA -0.573 61.728 62.300 0.000 0.000 0.850 159 V CB 1.606 33.427 31.823 -0.003 0.000 0.987 159 V HN 0.894 nan 8.190 nan 0.000 0.436 160 G N 4.413 113.258 108.800 0.075 0.000 2.391 160 G HA2 0.573 4.533 3.960 0.000 0.000 0.305 160 G HA3 0.573 4.533 3.960 0.000 0.000 0.305 160 G C -0.378 174.597 174.900 0.124 0.000 1.072 160 G CA -0.108 45.073 45.100 0.135 0.000 1.016 160 G HN 0.566 nan 8.290 nan 0.000 0.418 161 E N 2.266 122.543 120.200 0.129 0.000 2.393 161 E HA 0.298 4.648 4.350 0.000 0.000 0.273 161 E C -2.763 173.902 176.600 0.109 0.000 0.918 161 E CA -2.008 54.463 56.400 0.118 0.000 0.773 161 E CB 2.687 32.453 29.700 0.109 0.000 1.275 161 E HN 0.098 nan 8.360 nan 0.000 0.451 162 P HA 0.046 nan 4.420 nan 0.000 0.263 162 P C 0.353 177.703 177.300 0.084 0.000 1.247 162 P CA 0.466 63.603 63.100 0.063 0.000 0.876 162 P CB -0.179 31.537 31.700 0.026 0.000 0.928 163 T N -0.676 113.942 114.554 0.107 0.000 3.209 163 T HA 0.221 4.571 4.350 0.000 0.000 0.295 163 T C 0.260 175.007 174.700 0.077 0.000 0.977 163 T CA -0.444 61.756 62.100 0.167 0.000 0.922 163 T CB -0.451 68.604 68.868 0.310 0.000 1.152 163 T HN 0.288 nan 8.240 nan 0.000 0.527 167 P HA 0.322 nan 4.420 nan 0.000 0.287 167 P C -0.929 176.365 177.300 -0.010 0.000 1.307 167 P CA -0.255 62.975 63.100 0.217 0.000 0.777 167 P CB 0.548 32.393 31.700 0.243 0.000 0.883 168 A N 4.786 127.438 122.820 -0.281 0.000 2.437 168 A HA 0.284 4.604 4.320 0.000 0.000 0.303 168 A C 1.191 178.590 177.584 -0.309 0.000 1.324 168 A CA -0.552 51.056 52.037 -0.716 0.000 0.983 168 A CB -0.889 17.649 19.000 -0.770 0.000 1.142 168 A HN 0.715 nan 8.150 nan 0.000 0.541 169 I N -0.195 120.234 120.570 -0.234 0.000 3.793 169 I HA 0.544 4.714 4.170 0.000 0.000 0.315 169 I C 0.560 176.606 176.117 -0.118 0.000 1.275 169 I CA 0.353 61.581 61.300 -0.120 0.000 1.214 169 I CB 0.144 38.115 38.000 -0.048 0.000 1.018 169 I HN 0.434 nan 8.210 nan 0.000 0.439 170 A N 1.265 123.990 122.820 -0.159 0.000 2.520 170 A HA 0.728 5.048 4.320 0.000 0.000 0.298 170 A C -1.041 176.463 177.584 -0.133 0.000 1.051 170 A CA -0.445 51.523 52.037 -0.115 0.000 0.690 170 A CB 1.631 20.585 19.000 -0.077 0.000 1.281 170 A HN 0.375 nan 8.150 nan 0.000 0.402 171 E N 1.783 121.928 120.200 -0.092 0.000 2.292 171 E HA 0.390 4.740 4.350 0.000 0.000 0.272 171 E C -0.940 175.634 176.600 -0.044 0.000 0.881 171 E CA -0.642 55.713 56.400 -0.076 0.000 0.754 171 E CB 1.364 31.016 29.700 -0.080 0.000 1.201 171 E HN 0.620 nan 8.360 nan 0.000 0.425 172 K N 1.387 121.770 120.400 -0.028 0.000 2.219 172 K HA 0.336 4.656 4.320 0.000 0.000 0.258 172 K C 0.321 176.912 176.600 -0.015 0.000 1.008 172 K CA -0.061 56.219 56.287 -0.012 0.000 0.928 172 K CB 0.994 33.493 32.500 -0.002 0.000 0.983 172 K HN 0.553 nan 8.250 nan 0.000 0.484 173 G N 0.613 109.409 108.800 -0.007 0.000 2.705 173 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 173 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 173 G C -1.417 173.482 174.900 -0.001 0.000 1.315 173 G CA -0.420 44.676 45.100 -0.007 0.000 1.045 173 G HN 0.404 nan 8.290 nan 0.000 0.517 177 L N 3.440 124.637 121.223 -0.043 0.000 2.346 177 L HA 0.743 5.083 4.340 0.000 0.000 0.274 177 L C -0.937 175.860 176.870 -0.123 0.000 1.007 177 L CA -0.593 54.222 54.840 -0.042 0.000 0.818 177 L CB 2.229 44.300 42.059 0.020 0.000 1.284 177 L HN 0.564 nan 8.230 nan 0.000 0.424 178 D N 2.435 122.757 120.400 -0.129 0.000 2.425 178 D HA 0.411 5.051 4.640 0.000 0.000 0.240 178 D C -0.856 175.298 176.300 -0.244 0.000 1.080 178 D CA -0.135 53.752 54.000 -0.188 0.000 0.836 178 D CB 2.897 43.624 40.800 -0.122 0.000 1.125 178 D HN 0.035 nan 8.370 nan 0.000 0.525 179 V N 2.057 121.679 119.914 -0.487 0.000 2.513 179 V HA 0.478 4.598 4.120 0.000 0.000 0.299 179 V C 0.292 176.141 176.094 -0.407 0.000 1.035 179 V CA -0.425 61.567 62.300 -0.513 0.000 0.889 179 V CB 2.074 33.331 31.823 -0.944 0.000 0.988 179 V HN 0.464 nan 8.190 nan 0.000 0.440 180 T N 3.837 118.286 114.554 -0.174 0.000 2.840 180 T HA 0.683 5.033 4.350 0.000 0.000 0.287 180 T C -0.053 174.645 174.700 -0.004 0.000 0.991 180 T CA -0.272 61.785 62.100 -0.071 0.000 0.964 180 T CB 1.575 70.413 68.868 -0.051 0.000 0.954 180 T HN 0.936 nan 8.240 nan 0.000 0.438 181 A N 2.936 125.787 122.820 0.052 0.000 2.310 181 A HA 0.733 5.053 4.320 0.000 0.000 0.299 181 A C 0.256 177.859 177.584 0.032 0.000 1.147 181 A CA -0.498 51.576 52.037 0.062 0.000 0.818 181 A CB 0.470 19.532 19.000 0.104 0.000 1.096 181 A HN 0.691 nan 8.150 nan 0.000 0.495 182 T N 1.416 115.983 114.554 0.022 0.000 2.807 182 T HA 0.661 5.011 4.350 0.000 0.000 0.279 182 T C 0.612 175.318 174.700 0.009 0.000 0.993 182 T CA 0.253 62.359 62.100 0.009 0.000 0.970 182 T CB 1.677 70.547 68.868 0.003 0.000 0.950 182 T HN 1.067 nan 8.240 nan 0.000 0.441 183 G N 1.792 110.592 108.800 0.001 0.000 3.264 183 G HA2 0.742 4.702 3.960 0.000 0.000 0.168 183 G HA3 0.742 4.702 3.960 0.000 0.000 0.168 183 G C -1.248 173.648 174.900 -0.006 0.000 1.145 183 G CA -0.528 44.571 45.100 -0.001 0.000 0.855 183 G HN 0.639 nan 8.290 nan 0.000 0.629 184 K N -0.554 119.840 120.400 -0.011 0.000 2.525 184 K HA 0.606 4.926 4.320 0.000 0.000 0.254 184 K C -0.321 176.267 176.600 -0.021 0.000 0.934 184 K CA -0.628 55.652 56.287 -0.011 0.000 0.802 184 K CB 2.101 34.600 32.500 -0.001 0.000 1.295 184 K HN 0.724 nan 8.250 nan 0.000 0.433 185 A N 1.705 124.508 122.820 -0.029 0.000 2.310 185 A HA 0.794 5.114 4.320 0.000 0.000 0.260 185 A C 0.287 177.847 177.584 -0.040 0.000 1.112 185 A CA 0.632 52.641 52.037 -0.048 0.000 0.804 185 A CB 0.328 19.292 19.000 -0.061 0.000 1.081 185 A HN 0.939 nan 8.150 nan 0.000 0.499 186 G N -1.626 107.132 108.800 -0.069 0.000 2.321 186 G HA2 0.439 4.399 3.960 0.000 0.000 0.298 186 G HA3 0.439 4.399 3.960 0.000 0.000 0.298 186 G C -1.540 173.308 174.900 -0.086 0.000 1.385 186 G CA -0.959 44.119 45.100 -0.037 0.000 0.856 186 G HN 0.985 nan 8.290 nan 0.000 0.584 187 H N 0.319 119.378 119.070 -0.019 0.000 2.646 187 H HA 0.535 5.091 4.556 0.000 0.000 0.325 187 H C 1.448 176.770 175.328 -0.010 0.000 1.075 187 H CA 0.671 56.706 56.048 -0.021 0.000 1.421 187 H CB 1.830 31.583 29.762 -0.015 0.000 1.461 187 H HN 0.763 nan 8.280 nan 0.000 0.525 188 A N 3.438 126.308 122.820 0.083 0.000 1.969 188 A HA -0.073 4.247 4.320 0.000 0.000 0.218 188 A C 2.176 179.808 177.584 0.079 0.000 1.169 188 A CA 1.431 53.506 52.037 0.063 0.000 0.635 188 A CB -0.572 18.455 19.000 0.045 0.000 0.810 188 A HN 0.752 nan 8.150 nan 0.000 0.445 189 A N -0.984 121.889 122.820 0.089 0.000 2.238 189 A HA 0.253 4.573 4.320 0.000 0.000 0.208 189 A C 1.278 178.891 177.584 0.049 0.000 1.177 189 A CA -0.053 52.024 52.037 0.066 0.000 0.804 189 A CB -0.016 19.019 19.000 0.059 0.000 0.823 189 A HN 0.504 nan 8.150 nan 0.000 0.482 190 R N -0.854 119.682 120.500 0.060 0.000 2.893 190 R HA 0.343 4.683 4.340 0.000 0.000 0.245 190 R C -1.201 175.126 176.300 0.044 0.000 1.192 190 R CA -0.845 55.276 56.100 0.034 0.000 1.077 190 R CB 0.490 30.793 30.300 0.006 0.000 1.253 190 R HN 0.071 nan 8.270 nan 0.000 0.505 191 D N 1.744 122.163 120.400 0.032 0.000 2.522 191 D HA 0.126 4.766 4.640 0.000 0.000 0.218 191 D C -0.898 175.425 176.300 0.039 0.000 1.149 191 D CA 0.272 54.293 54.000 0.035 0.000 0.981 191 D CB 0.074 40.888 40.800 0.024 0.000 1.041 191 D HN 0.314 nan 8.370 nan 0.000 0.518 192 E N 0.497 120.727 120.200 0.051 0.000 2.413 192 E HA 0.588 4.938 4.350 0.000 0.000 0.277 192 E C 0.145 176.771 176.600 0.043 0.000 0.958 192 E CA -1.217 55.215 56.400 0.053 0.000 0.779 192 E CB 1.861 31.613 29.700 0.086 0.000 1.278 192 E HN 0.382 nan 8.360 nan 0.000 0.456 193 G N 1.574 110.394 108.800 0.032 0.000 2.796 193 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 193 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 193 G C -1.059 173.852 174.900 0.020 0.000 1.381 193 G CA 0.026 45.135 45.100 0.016 0.000 0.867 193 G HN 0.607 nan 8.290 nan 0.000 0.552 194 D N -0.450 119.954 120.400 0.007 0.000 2.602 194 D HA 0.345 4.985 4.640 0.000 0.000 0.245 194 D C -0.369 175.923 176.300 -0.013 0.000 1.325 194 D CA -0.627 53.382 54.000 0.016 0.000 0.952 194 D CB 0.738 41.548 40.800 0.017 0.000 1.317 194 D HN 0.471 nan 8.370 nan 0.000 0.577 195 N N 2.901 121.584 118.700 -0.029 0.000 2.402 195 N HA 0.183 4.923 4.740 0.000 0.000 0.252 195 N C 0.743 176.187 175.510 -0.110 0.000 1.118 195 N CA -0.014 52.941 53.050 -0.158 0.000 0.945 195 N CB 1.360 39.587 38.487 -0.433 0.000 1.147 195 N HN 0.492 nan 8.380 nan 0.000 0.495 196 A N 4.966 127.738 122.820 -0.080 0.000 2.067 196 A HA -0.073 4.247 4.320 0.000 0.000 0.219 196 A C 2.063 179.641 177.584 -0.010 0.000 1.158 196 A CA 0.782 52.806 52.037 -0.022 0.000 0.661 196 A CB -0.239 18.755 19.000 -0.010 0.000 0.801 196 A HN 0.802 nan 8.150 nan 0.000 0.452 197 I N -1.779 118.738 120.570 -0.089 0.000 2.233 197 I HA -0.204 3.966 4.170 0.000 0.000 0.243 197 I C 2.076 178.225 176.117 0.054 0.000 1.093 197 I CA 1.024 62.296 61.300 -0.047 0.000 1.380 197 I CB -0.496 37.435 38.000 -0.116 0.000 1.067 197 I HN 0.337 nan 8.210 nan 0.000 0.413 198 Y N 1.608 121.923 120.300 0.024 0.000 2.315 198 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 198 Y C 2.386 178.299 175.900 0.023 0.000 1.154 198 Y CA 0.691 58.802 58.100 0.019 0.000 1.229 198 Y CB -1.022 37.448 38.460 0.016 0.000 0.980 198 Y HN 0.144 nan 8.280 nan 0.000 0.540 199 K N -0.114 120.386 120.400 0.166 0.000 2.211 199 K HA -0.065 4.255 4.320 0.000 0.000 0.203 199 K C 1.735 178.405 176.600 0.115 0.000 1.050 199 K CA 1.497 57.855 56.287 0.119 0.000 0.945 199 K CB -0.173 32.384 32.500 0.094 0.000 0.732 199 K HN 0.377 nan 8.250 nan 0.000 0.451 200 V N -1.974 118.011 119.914 0.119 0.000 3.647 200 V HA 0.070 4.190 4.120 0.000 0.000 0.279 200 V C 1.543 177.645 176.094 0.014 0.000 1.314 200 V CA 0.350 62.715 62.300 0.108 0.000 1.125 200 V CB -0.533 31.371 31.823 0.134 0.000 0.907 200 V HN 0.098 nan 8.190 nan 0.000 0.434 201 L N 0.630 121.877 121.223 0.041 0.000 2.017 201 L HA -0.060 4.280 4.340 0.000 0.000 0.208 201 L C 2.641 179.525 176.870 0.024 0.000 1.073 201 L CA 1.906 56.759 54.840 0.021 0.000 0.745 201 L CB -0.830 41.257 42.059 0.047 0.000 0.894 201 L HN 0.348 nan 8.230 nan 0.000 0.432 202 N N -0.036 118.689 118.700 0.041 0.000 2.188 202 N HA -0.161 4.579 4.740 0.000 0.000 0.184 202 N C 1.427 176.988 175.510 0.086 0.000 1.018 202 N CA 1.225 54.307 53.050 0.054 0.000 0.858 202 N CB -0.398 38.112 38.487 0.037 0.000 0.989 202 N HN 0.309 nan 8.380 nan 0.000 0.426 203 D N 1.039 121.490 120.400 0.085 0.000 2.104 203 D HA -0.069 4.571 4.640 0.000 0.000 0.194 203 D C 2.116 178.577 176.300 0.268 0.000 0.994 203 D CA 0.615 54.706 54.000 0.153 0.000 0.830 203 D CB -0.278 40.689 40.800 0.279 0.000 0.959 203 D HN 0.290 nan 8.370 nan 0.000 0.452 204 I N 1.102 121.728 120.570 0.093 0.000 2.226 204 I HA -0.239 3.931 4.170 0.000 0.000 0.245 204 I C 2.488 178.688 176.117 0.138 0.000 1.100 204 I CA 0.971 62.296 61.300 0.043 0.000 1.374 204 I CB -0.288 37.588 38.000 -0.207 0.000 1.057 204 I HN -0.077 nan 8.210 nan 0.000 0.413 205 A N 0.196 123.074 122.820 0.097 0.000 1.940 205 A HA -0.283 4.037 4.320 0.000 0.000 0.219 205 A C 2.120 179.774 177.584 0.116 0.000 1.176 205 A CA 1.654 53.742 52.037 0.086 0.000 0.631 205 A CB -1.212 17.827 19.000 0.064 0.000 0.814 205 A HN 0.676 nan 8.150 nan 0.000 0.446 206 W N -0.390 120.890 121.300 -0.033 0.000 2.358 206 W HA -0.162 4.498 4.660 0.000 0.000 0.303 206 W C 1.670 178.129 176.519 -0.100 0.000 1.208 206 W CA 1.884 59.158 57.345 -0.118 0.000 1.274 206 W CB -0.370 28.937 29.460 -0.255 0.000 1.138 206 W HN 0.292 nan 8.180 nan 0.000 0.515 207 F N 1.025 121.124 119.950 0.247 0.000 2.216 207 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 207 F C 2.632 178.403 175.800 -0.048 0.000 1.085 207 F CA 2.312 60.375 58.000 0.104 0.000 1.326 207 F CB -0.941 38.211 39.000 0.253 0.000 1.027 207 F HN -0.027 nan 8.300 nan 0.000 0.497 208 R N -0.250 120.333 120.500 0.138 0.000 2.119 208 R HA -0.024 4.316 4.340 0.000 0.000 0.222 208 R C 1.108 177.382 176.300 -0.044 0.000 1.088 208 R CA 1.743 57.872 56.100 0.048 0.000 0.984 208 R CB -0.539 29.788 30.300 0.044 0.000 0.884 208 R HN 0.075 nan 8.270 nan 0.000 0.447 209 D N -0.476 119.856 120.400 -0.113 0.000 2.327 209 D HA -0.040 4.600 4.640 0.000 0.000 0.205 209 D C -0.271 175.861 176.300 -0.280 0.000 0.989 209 D CA 0.312 54.215 54.000 -0.162 0.000 0.873 209 D CB -0.120 40.607 40.800 -0.122 0.000 0.955 209 D HN 0.144 nan 8.370 nan 0.000 0.515 210 Y N 2.232 122.134 120.300 -0.663 0.000 2.497 210 Y HA 0.149 4.699 4.550 0.000 0.000 0.334 210 Y C 0.117 175.706 175.900 -0.519 0.000 1.199 210 Y CA 0.026 57.624 58.100 -0.838 0.000 1.425 210 Y CB 0.464 37.898 38.460 -1.710 0.000 1.291 210 Y HN -0.349 nan 8.280 nan 0.000 0.562 211 R N 6.503 126.413 120.500 -0.984 0.000 2.451 211 R HA 0.217 4.557 4.340 0.000 0.000 0.307 211 R C -1.441 174.351 176.300 -0.847 0.000 0.965 211 R CA -1.001 54.731 56.100 -0.614 0.000 0.865 211 R CB 0.631 30.717 30.300 -0.357 0.000 1.174 211 R HN 0.633 nan 8.270 nan 0.000 0.455 212 F N 1.477 121.188 119.950 -0.399 0.000 2.563 212 F HA -0.069 4.458 4.527 -0.000 0.000 0.363 212 F C 2.189 177.945 175.800 -0.072 0.000 1.123 212 F CA 0.358 58.248 58.000 -0.184 0.000 1.307 212 F CB 0.724 39.647 39.000 -0.128 0.000 1.115 212 F HN 0.607 nan 8.300 nan 0.000 0.592 213 E N 2.283 122.589 120.200 0.178 0.000 2.085 213 E HA -0.182 4.168 4.350 0.000 0.000 0.194 213 E C 0.012 176.720 176.600 0.180 0.000 0.994 213 E CA 1.222 57.704 56.400 0.137 0.000 0.801 213 E CB 0.123 29.913 29.700 0.150 0.000 0.743 213 E HN 0.481 nan 8.360 nan 0.000 0.453 214 K N 1.825 122.419 120.400 0.322 0.000 2.267 214 K HA 0.193 4.513 4.320 0.000 0.000 0.282 214 K C -0.768 175.944 176.600 0.186 0.000 1.078 214 K CA -0.056 56.339 56.287 0.180 0.000 0.903 214 K CB 1.351 33.841 32.500 -0.017 0.000 1.111 214 K HN 0.125 nan 8.250 nan 0.000 0.475 215 E N 1.305 121.562 120.200 0.096 0.000 2.191 215 E HA 0.147 4.497 4.350 0.000 0.000 0.274 215 E C -0.773 175.851 176.600 0.041 0.000 0.948 215 E CA -0.587 55.858 56.400 0.075 0.000 0.802 215 E CB 2.039 31.770 29.700 0.052 0.000 1.137 215 E HN 0.350 nan 8.360 nan 0.000 0.397 216 S N 2.273 117.996 115.700 0.039 0.000 2.508 216 S HA 0.280 4.750 4.470 0.000 0.000 0.284 216 S C -1.875 172.738 174.600 0.022 0.000 1.192 216 S CA -1.699 56.514 58.200 0.021 0.000 1.070 216 S CB 0.861 64.072 63.200 0.019 0.000 1.004 216 S HN 0.235 nan 8.310 nan 0.000 0.493 217 P HA 0.079 nan 4.420 nan 0.000 0.223 217 P C 0.944 178.262 177.300 0.029 0.000 1.151 217 P CA 0.722 63.834 63.100 0.021 0.000 0.787 217 P CB 0.109 31.820 31.700 0.018 0.000 0.788 218 L N -2.022 119.217 121.223 0.026 0.000 2.298 218 L HA 0.110 4.450 4.340 0.000 0.000 0.209 218 L C 1.929 178.822 176.870 0.038 0.000 1.084 218 L CA 0.845 55.706 54.840 0.034 0.000 0.816 218 L CB -0.223 41.844 42.059 0.014 0.000 0.967 218 L HN -0.108 nan 8.230 nan 0.000 0.460 219 L N -1.451 119.789 121.223 0.028 0.000 2.920 219 L HA 0.410 4.750 4.340 0.000 0.000 0.257 219 L C 1.052 177.943 176.870 0.035 0.000 1.150 219 L CA 0.112 54.970 54.840 0.031 0.000 0.959 219 L CB 0.473 42.544 42.059 0.020 0.000 1.321 219 L HN 0.295 nan 8.230 nan 0.000 0.555 220 G N 1.577 110.398 108.800 0.035 0.000 2.645 220 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 220 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 220 G C -2.755 172.175 174.900 0.049 0.000 1.331 220 G CA -0.453 44.669 45.100 0.037 0.000 0.890 220 G HN 0.060 nan 8.290 nan 0.000 0.572 221 P HA 0.501 nan 4.420 nan 0.000 0.281 221 P C 0.356 177.698 177.300 0.070 0.000 1.264 221 P CA -0.386 62.759 63.100 0.074 0.000 0.824 221 P CB 1.145 32.882 31.700 0.061 0.000 1.092 222 V N 1.720 121.683 119.914 0.082 0.000 2.644 222 V HA -0.078 4.042 4.120 0.000 0.000 0.305 222 V C 1.145 177.285 176.094 0.077 0.000 1.053 222 V CA 0.923 63.240 62.300 0.028 0.000 1.186 222 V CB -0.895 30.845 31.823 -0.139 0.000 0.895 222 V HN 0.622 nan 8.190 nan 0.000 0.490 226 V N 3.175 123.105 119.914 0.026 0.000 2.348 226 V HA 0.431 4.551 4.120 0.000 0.000 0.270 226 V C 1.246 177.357 176.094 0.028 0.000 1.037 226 V CA 0.016 62.332 62.300 0.025 0.000 0.872 226 V CB 0.696 32.521 31.823 0.004 0.000 1.002 226 V HN 1.142 nan 8.190 nan 0.000 0.464 227 T N 1.164 115.740 114.554 0.036 0.000 2.975 227 T HA 0.322 4.672 4.350 0.000 0.000 0.257 227 T C 0.121 174.841 174.700 0.034 0.000 1.003 227 T CA -0.097 62.020 62.100 0.028 0.000 0.932 227 T CB 0.485 69.364 68.868 0.018 0.000 1.087 227 T HN 0.302 nan 8.240 nan 0.000 0.512 228 V N 1.408 121.356 119.914 0.057 0.000 2.808 228 V HA 0.660 4.780 4.120 0.000 0.000 0.308 228 V C -1.201 174.954 176.094 0.103 0.000 1.099 228 V CA -1.127 61.209 62.300 0.059 0.000 0.920 228 V CB 2.346 34.194 31.823 0.041 0.000 1.014 228 V HN 0.481 nan 8.190 nan 0.000 0.425 229 I N 3.664 124.282 120.570 0.080 0.000 2.686 229 I HA 0.673 4.843 4.170 0.000 0.000 0.295 229 I C -1.520 174.638 176.117 0.068 0.000 1.114 229 I CA -0.232 61.130 61.300 0.103 0.000 1.038 229 I CB 2.268 40.310 38.000 0.071 0.000 1.238 229 I HN 0.687 nan 8.210 nan 0.000 0.420 230 N N 5.772 124.516 118.700 0.074 0.000 2.406 230 N HA 0.792 5.533 4.740 0.000 0.000 0.283 230 N C -1.699 173.835 175.510 0.040 0.000 1.074 230 N CA -0.552 52.525 53.050 0.044 0.000 0.916 230 N CB 2.304 40.809 38.487 0.030 0.000 1.639 230 N HN 0.745 nan 8.380 nan 0.000 0.485 231 A N 0.320 123.153 122.820 0.022 0.000 2.608 231 A HA 0.892 5.212 4.320 0.000 0.000 0.292 231 A C -0.025 177.556 177.584 -0.005 0.000 1.066 231 A CA -0.017 52.025 52.037 0.008 0.000 0.676 231 A CB 1.211 20.215 19.000 0.006 0.000 1.277 231 A HN 1.171 nan 8.150 nan 0.000 0.413 232 G N -0.757 108.033 108.800 -0.016 0.000 2.758 232 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 232 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 232 G C 0.376 175.266 174.900 -0.016 0.000 1.389 232 G CA 0.707 45.793 45.100 -0.023 0.000 0.845 232 G HN 2.262 nan 8.290 nan 0.000 0.572 233 T N -0.799 113.743 114.554 -0.021 0.000 3.408 233 T HA 0.372 4.722 4.350 0.000 0.000 0.273 233 T C 0.622 175.316 174.700 -0.010 0.000 0.983 233 T CA 1.878 63.968 62.100 -0.016 0.000 1.087 233 T CB 0.233 69.085 68.868 -0.026 0.000 1.170 233 T HN 0.802 nan 8.240 nan 0.000 0.456 234 Q N 0.184 119.964 119.800 -0.032 0.000 2.413 234 Q HA 0.448 4.788 4.340 0.000 0.000 0.276 234 Q C 0.278 176.244 176.000 -0.057 0.000 1.099 234 Q CA -0.489 55.289 55.803 -0.042 0.000 0.814 234 Q CB 1.586 30.256 28.738 -0.112 0.000 1.379 234 Q HN 0.672 nan 8.270 nan 0.000 0.436 235 H N 0.177 119.237 119.070 -0.017 0.000 2.456 235 H HA -0.085 4.471 4.556 0.000 0.000 0.296 235 H C 0.847 176.167 175.328 -0.013 0.000 1.079 235 H CA 1.911 57.951 56.048 -0.013 0.000 1.322 235 H CB 0.128 29.888 29.762 -0.003 0.000 1.388 235 H HN 0.590 nan 8.280 nan 0.000 0.538 236 N N 1.251 119.659 118.700 -0.487 0.000 2.398 236 N HA -0.001 4.739 4.740 0.000 0.000 0.188 236 N C -0.443 174.965 175.510 -0.170 0.000 1.122 236 N CA 0.193 53.075 53.050 -0.280 0.000 0.866 236 N CB 0.266 38.530 38.487 -0.373 0.000 0.970 236 N HN 0.275 nan 8.380 nan 0.000 0.462 237 V N 1.642 121.458 119.914 -0.163 0.000 2.384 237 V HA 0.245 4.365 4.120 0.000 0.000 0.287 237 V C 0.306 176.341 176.094 -0.098 0.000 1.020 237 V CA -1.093 61.120 62.300 -0.145 0.000 0.850 237 V CB 1.861 33.594 31.823 -0.150 0.000 0.987 237 V HN -0.113 nan 8.190 nan 0.000 0.436 238 V N 8.579 128.442 119.914 -0.084 0.000 2.557 238 V HA 0.095 4.215 4.120 0.000 0.000 0.301 238 V C -1.642 174.403 176.094 -0.082 0.000 1.026 238 V CA -0.693 61.560 62.300 -0.078 0.000 1.137 238 V CB 0.751 32.540 31.823 -0.057 0.000 0.917 238 V HN 0.771 nan 8.190 nan 0.000 0.484 239 P HA 0.199 nan 4.420 nan 0.000 0.276 239 P C -0.409 176.854 177.300 -0.062 0.000 1.235 239 P CA -0.280 62.775 63.100 -0.075 0.000 0.772 239 P CB 1.005 32.656 31.700 -0.082 0.000 0.871 240 D N 1.503 121.876 120.400 -0.044 0.000 2.369 240 D HA 0.079 4.719 4.640 0.000 0.000 0.211 240 D C 0.125 176.414 176.300 -0.018 0.000 1.077 240 D CA 0.503 54.485 54.000 -0.030 0.000 0.842 240 D CB 0.259 41.043 40.800 -0.028 0.000 0.947 240 D HN 0.098 nan 8.370 nan 0.000 0.509 241 K N -0.131 120.259 120.400 -0.016 0.000 2.498 241 K HA 0.473 4.793 4.320 0.000 0.000 0.254 241 K C -1.695 174.910 176.600 0.008 0.000 0.933 241 K CA -0.609 55.677 56.287 -0.003 0.000 0.806 241 K CB 2.430 34.926 32.500 -0.006 0.000 1.301 241 K HN 0.061 nan 8.250 nan 0.000 0.432 242 C N 1.966 121.286 119.300 0.034 0.000 2.599 242 C HA 0.556 5.016 4.460 0.000 0.000 0.354 242 C C -0.793 174.260 174.990 0.105 0.000 1.092 242 C CA -0.090 58.969 59.018 0.068 0.000 1.280 242 C CB 0.506 28.296 27.740 0.084 0.000 1.829 242 C HN 0.796 nan 8.230 nan 0.000 0.454 243 T N 6.244 120.850 114.554 0.087 0.000 2.823 243 T HA 0.774 5.124 4.350 0.000 0.000 0.279 243 T C -0.630 174.159 174.700 0.148 0.000 0.998 243 T CA -0.164 61.964 62.100 0.047 0.000 0.994 243 T CB 0.982 69.841 68.868 -0.015 0.000 0.960 243 T HN 0.690 nan 8.240 nan 0.000 0.448 244 F N 0.162 120.110 119.950 -0.005 0.000 2.620 244 F HA 0.907 5.434 4.527 0.000 0.000 0.320 244 F C -1.387 174.384 175.800 -0.047 0.000 1.069 244 F CA -1.481 56.507 58.000 -0.019 0.000 0.953 244 F CB 0.919 39.915 39.000 -0.008 0.000 1.322 244 F HN 0.264 nan 8.300 nan 0.000 0.479 245 V N 2.167 122.150 119.914 0.115 0.000 2.555 245 V HA 0.656 4.776 4.120 0.000 0.000 0.302 245 V C -0.792 175.306 176.094 0.007 0.000 1.038 245 V CA -0.855 61.435 62.300 -0.017 0.000 0.887 245 V CB 1.644 33.461 31.823 -0.011 0.000 0.991 245 V HN 0.765 nan 8.190 nan 0.000 0.434 246 V N 3.376 123.225 119.914 -0.108 0.000 2.444 246 V HA 0.421 4.541 4.120 0.000 0.000 0.294 246 V C -0.362 175.687 176.094 -0.075 0.000 1.022 246 V CA -0.569 61.638 62.300 -0.156 0.000 0.850 246 V CB 1.793 33.343 31.823 -0.456 0.000 0.992 246 V HN 0.931 nan 8.190 nan 0.000 0.426 247 D N 5.216 125.597 120.400 -0.032 0.000 2.274 247 D HA 0.514 5.154 4.640 0.000 0.000 0.239 247 D C -0.989 175.324 176.300 0.023 0.000 1.104 247 D CA -0.186 53.812 54.000 -0.003 0.000 0.840 247 D CB 1.363 42.165 40.800 0.002 0.000 1.100 247 D HN 0.453 nan 8.370 nan 0.000 0.477 248 I N 4.381 124.973 120.570 0.037 0.000 2.447 248 I HA 0.300 4.470 4.170 0.000 0.000 0.287 248 I C -0.197 175.943 176.117 0.038 0.000 1.023 248 I CA -0.875 60.464 61.300 0.064 0.000 1.083 248 I CB 1.704 39.769 38.000 0.107 0.000 1.245 248 I HN 0.150 nan 8.210 nan 0.000 0.434 249 R N 4.177 124.695 120.500 0.030 0.000 2.371 249 R HA 0.455 4.795 4.340 0.000 0.000 0.312 249 R C -0.494 175.807 176.300 0.001 0.000 0.980 249 R CA -0.563 55.546 56.100 0.015 0.000 0.867 249 R CB 1.212 31.521 30.300 0.015 0.000 1.163 249 R HN 0.669 nan 8.270 nan 0.000 0.492 250 S N 2.204 117.898 115.700 -0.011 0.000 2.603 250 S HA 0.215 4.685 4.470 0.000 0.000 0.268 250 S C 0.371 174.981 174.600 0.017 0.000 1.317 250 S CA -0.750 57.437 58.200 -0.023 0.000 1.012 250 S CB 0.873 64.062 63.200 -0.018 0.000 0.926 250 S HN 0.696 nan 8.310 nan 0.000 0.539 251 N N 0.130 118.862 118.700 0.054 0.000 2.476 251 N HA 0.158 4.898 4.740 0.000 0.000 0.287 251 N C 0.649 176.188 175.510 0.049 0.000 1.262 251 N CA -0.733 52.349 53.050 0.054 0.000 0.980 251 N CB 0.021 38.550 38.487 0.071 0.000 1.163 251 N HN 0.774 nan 8.380 nan 0.000 0.592 252 E N -0.505 119.701 120.200 0.010 0.000 2.512 252 E HA -0.043 4.307 4.350 0.000 0.000 0.195 252 E C 0.188 176.758 176.600 -0.050 0.000 1.083 252 E CA 0.296 56.686 56.400 -0.018 0.000 0.873 252 E CB -0.350 29.330 29.700 -0.034 0.000 0.897 252 E HN 0.457 nan 8.360 nan 0.000 0.514 253 L N -0.002 121.173 121.223 -0.079 0.000 2.607 253 L HA 0.286 4.626 4.340 0.000 0.000 0.228 253 L C -0.551 176.025 176.870 -0.489 0.000 1.123 253 L CA 0.041 54.721 54.840 -0.266 0.000 0.890 253 L CB -0.734 41.137 42.059 -0.313 0.000 1.103 253 L HN 0.024 nan 8.230 nan 0.000 0.468 254 Y N -1.708 118.564 120.300 -0.047 0.000 2.479 254 Y HA 0.443 4.993 4.550 0.000 0.000 0.338 254 Y C 0.595 176.463 175.900 -0.054 0.000 1.055 254 Y CA -1.391 56.675 58.100 -0.057 0.000 1.023 254 Y CB 1.563 39.947 38.460 -0.128 0.000 1.287 254 Y HN -0.088 nan 8.280 nan 0.000 0.447 255 S N 0.705 116.473 115.700 0.113 0.000 2.632 255 S HA 0.204 4.674 4.470 0.000 0.000 0.267 255 S C 0.583 175.219 174.600 0.061 0.000 1.276 255 S CA -0.622 57.609 58.200 0.052 0.000 0.998 255 S CB 0.831 64.035 63.200 0.007 0.000 0.953 255 S HN 0.707 nan 8.310 nan 0.000 0.547 256 N N 1.165 119.898 118.700 0.054 0.000 2.309 256 N HA -0.074 4.666 4.740 0.000 0.000 0.182 256 N C 1.460 177.029 175.510 0.099 0.000 1.018 256 N CA 1.185 54.301 53.050 0.111 0.000 0.876 256 N CB -0.437 38.171 38.487 0.202 0.000 0.972 256 N HN 0.754 nan 8.380 nan 0.000 0.434 257 E N 0.479 120.617 120.200 -0.103 0.000 2.150 257 E HA -0.120 4.230 4.350 0.000 0.000 0.193 257 E C 0.813 177.416 176.600 0.005 0.000 0.985 257 E CA 0.659 56.894 56.400 -0.275 0.000 0.814 257 E CB 0.053 29.472 29.700 -0.468 0.000 0.752 257 E HN 0.329 nan 8.360 nan 0.000 0.466 258 D N 0.795 121.231 120.400 0.059 0.000 2.117 258 D HA -0.122 4.518 4.640 0.000 0.000 0.198 258 D C 2.114 178.513 176.300 0.165 0.000 0.982 258 D CA 0.781 54.870 54.000 0.148 0.000 0.828 258 D CB -0.078 40.875 40.800 0.256 0.000 0.967 258 D HN 0.182 nan 8.370 nan 0.000 0.464 259 L N -0.263 121.009 121.223 0.081 0.000 2.017 259 L HA -0.144 4.196 4.340 0.000 0.000 0.208 259 L C 2.451 179.502 176.870 0.300 0.000 1.073 259 L CA 0.785 55.657 54.840 0.053 0.000 0.745 259 L CB -0.493 41.500 42.059 -0.109 0.000 0.894 259 L HN -0.037 nan 8.230 nan 0.000 0.432 260 F N 1.046 121.090 119.950 0.157 0.000 2.102 260 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 260 F C 2.498 178.383 175.800 0.141 0.000 1.105 260 F CA 1.307 59.423 58.000 0.193 0.000 1.239 260 F CB -0.249 38.896 39.000 0.243 0.000 0.991 260 F HN -0.005 nan 8.300 nan 0.000 0.474 261 A N -0.288 122.653 122.820 0.202 0.000 1.908 261 A HA -0.253 4.067 4.320 0.000 0.000 0.218 261 A C 2.065 179.672 177.584 0.038 0.000 1.181 261 A CA 1.957 54.042 52.037 0.080 0.000 0.627 261 A CB -0.959 18.107 19.000 0.110 0.000 0.818 261 A HN 0.475 nan 8.150 nan 0.000 0.445 262 E N 0.219 120.508 120.200 0.148 0.000 2.047 262 E HA -0.129 4.221 4.350 0.000 0.000 0.191 262 E C 1.728 178.387 176.600 0.097 0.000 0.987 262 E CA 1.403 57.909 56.400 0.176 0.000 0.799 262 E CB -0.404 29.498 29.700 0.337 0.000 0.752 262 E HN 0.622 nan 8.360 nan 0.000 0.449 263 I N 0.479 121.105 120.570 0.093 0.000 2.194 263 I HA -0.312 3.858 4.170 0.000 0.000 0.246 263 I C 2.300 178.220 176.117 -0.328 0.000 1.093 263 I CA 1.194 62.442 61.300 -0.086 0.000 1.355 263 I CB -0.296 37.764 38.000 0.101 0.000 1.046 263 I HN 0.087 nan 8.210 nan 0.000 0.413 264 R N 0.991 121.291 120.500 -0.334 0.000 2.235 264 R HA -0.080 4.260 4.340 0.000 0.000 0.213 264 R C 1.987 178.102 176.300 -0.309 0.000 1.059 264 R CA 0.771 56.652 56.100 -0.365 0.000 0.997 264 R CB -0.333 29.714 30.300 -0.422 0.000 0.884 264 R HN 0.455 nan 8.270 nan 0.000 0.462 265 K N -0.609 119.608 120.400 -0.305 0.000 2.288 265 K HA -0.091 4.229 4.320 0.000 0.000 0.201 265 K C 1.160 177.378 176.600 -0.638 0.000 1.048 265 K CA 1.097 57.135 56.287 -0.415 0.000 0.956 265 K CB 0.028 32.269 32.500 -0.432 0.000 0.746 265 K HN 0.348 nan 8.250 nan 0.000 0.461 266 H N -0.953 117.769 119.070 -0.580 0.000 2.729 266 H HA 0.188 4.744 4.556 0.000 0.000 0.263 266 H C -0.138 174.731 175.328 -0.764 0.000 0.961 266 H CA -0.015 55.547 56.048 -0.810 0.000 1.217 266 H CB 0.792 29.654 29.762 -1.501 0.000 1.447 266 H HN -0.086 nan 8.280 nan 0.000 0.496 267 I N 1.119 121.361 120.570 -0.546 0.000 2.355 267 I HA 0.283 4.453 4.170 0.000 0.000 0.288 267 I C 0.912 176.901 176.117 -0.213 0.000 0.999 267 I CA -0.331 60.754 61.300 -0.359 0.000 1.163 267 I CB 1.142 38.964 38.000 -0.296 0.000 1.316 267 I HN 0.156 nan 8.210 nan 0.000 0.454 268 A N 5.020 127.755 122.820 -0.142 0.000 1.975 268 A HA 0.000 4.320 4.320 0.000 0.000 0.215 268 A C 1.141 178.693 177.584 -0.054 0.000 1.170 268 A CA 0.424 52.402 52.037 -0.097 0.000 0.656 268 A CB -0.250 18.704 19.000 -0.076 0.000 0.821 268 A HN 0.717 nan 8.150 nan 0.000 0.449 269 C N 1.747 121.035 119.300 -0.020 0.000 2.597 269 C HA 0.177 4.637 4.460 0.000 0.000 0.412 269 C C 0.710 175.692 174.990 -0.014 0.000 1.348 269 C CA -0.442 58.580 59.018 0.006 0.000 1.769 269 C CB -1.044 26.732 27.740 0.060 0.000 2.641 269 C HN 0.681 nan 8.230 nan 0.000 0.612 270 D N 1.612 122.005 120.400 -0.011 0.000 2.502 270 D HA 0.320 4.960 4.640 0.000 0.000 0.249 270 D C -0.045 176.247 176.300 -0.015 0.000 1.188 270 D CA 0.563 54.559 54.000 -0.007 0.000 0.890 270 D CB 0.352 41.150 40.800 -0.004 0.000 1.140 270 D HN 0.783 nan 8.370 nan 0.000 0.505 271 A N 4.473 127.304 122.820 0.019 0.000 2.356 271 A HA 0.583 4.903 4.320 0.000 0.000 0.310 271 A C -0.604 177.100 177.584 0.200 0.000 1.075 271 A CA -0.875 51.191 52.037 0.049 0.000 0.746 271 A CB 1.465 20.488 19.000 0.038 0.000 1.221 271 A HN 0.524 nan 8.150 nan 0.000 0.443 272 K N 1.887 122.374 120.400 0.145 0.000 2.507 272 K HA 0.643 4.963 4.320 0.000 0.000 0.251 272 K C -0.580 176.025 176.600 0.009 0.000 0.943 272 K CA -0.446 55.912 56.287 0.119 0.000 0.794 272 K CB 2.009 34.514 32.500 0.008 0.000 1.188 272 K HN 0.929 nan 8.250 nan 0.000 0.428 273 A N 3.469 126.200 122.820 -0.148 0.000 2.354 273 A HA 0.268 4.588 4.320 0.000 0.000 0.269 273 A C 0.875 178.246 177.584 -0.354 0.000 1.109 273 A CA -0.217 51.638 52.037 -0.304 0.000 0.800 273 A CB 0.479 19.065 19.000 -0.690 0.000 1.045 273 A HN 0.943 nan 8.150 nan 0.000 0.489 274 R N 0.646 120.996 120.500 -0.251 0.000 2.115 274 R HA -0.006 4.334 4.340 0.000 0.000 0.230 274 R C 0.242 176.375 176.300 -0.278 0.000 1.111 274 R CA 1.426 57.398 56.100 -0.213 0.000 0.976 274 R CB -0.223 29.995 30.300 -0.137 0.000 0.870 274 R HN 0.918 nan 8.270 nan 0.000 0.445 275 S N -2.397 113.083 115.700 -0.367 0.000 2.611 275 S HA 0.224 4.694 4.470 0.000 0.000 0.270 275 S C -0.441 173.894 174.600 -0.441 0.000 1.131 275 S CA -0.959 56.991 58.200 -0.416 0.000 0.826 275 S CB 0.282 63.362 63.200 -0.200 0.000 1.095 275 S HN -0.001 nan 8.310 nan 0.000 0.461 276 F N 1.092 120.976 119.950 -0.111 0.000 2.731 276 F HA 0.325 4.852 4.527 0.000 0.000 0.298 276 F C 2.470 178.228 175.800 -0.070 0.000 1.106 276 F CA -0.067 57.875 58.000 -0.097 0.000 1.329 276 F CB -0.056 38.876 39.000 -0.114 0.000 1.100 276 F HN 0.750 nan 8.300 nan 0.000 0.592 277 R N 1.251 121.797 120.500 0.076 0.000 2.241 277 R HA -0.070 4.270 4.340 0.000 0.000 0.224 277 R C 0.397 176.695 176.300 -0.003 0.000 1.101 277 R CA 1.045 57.162 56.100 0.028 0.000 0.995 277 R CB -0.762 29.534 30.300 -0.006 0.000 0.870 277 R HN 0.282 nan 8.270 nan 0.000 0.463 278 L N 3.265 124.485 121.223 -0.005 0.000 2.536 278 L HA 0.226 4.566 4.340 0.000 0.000 0.242 278 L C -0.437 176.428 176.870 -0.009 0.000 1.280 278 L CA -0.537 54.291 54.840 -0.020 0.000 1.221 278 L CB -0.238 41.806 42.059 -0.025 0.000 1.449 278 L HN 0.154 nan 8.230 nan 0.000 0.405 279 N N 0.492 119.184 118.700 -0.013 0.000 2.424 279 N HA 0.140 4.880 4.740 0.000 0.000 0.257 279 N C 0.336 175.831 175.510 -0.024 0.000 1.250 279 N CA -0.130 52.915 53.050 -0.008 0.000 0.946 279 N CB 1.171 39.649 38.487 -0.015 0.000 1.175 279 N HN 0.351 nan 8.380 nan 0.000 0.477 280 S N -0.300 115.392 115.700 -0.015 0.000 2.589 280 S HA 0.306 4.776 4.470 0.000 0.000 0.265 280 S C 0.154 174.728 174.600 -0.043 0.000 1.342 280 S CA -0.539 57.647 58.200 -0.024 0.000 1.005 280 S CB 0.722 63.918 63.200 -0.006 0.000 0.909 280 S HN 0.453 nan 8.310 nan 0.000 0.555 281 S N 0.358 116.026 115.700 -0.054 0.000 2.634 281 S HA 0.794 5.264 4.470 0.000 0.000 0.296 281 S C -0.555 174.007 174.600 -0.063 0.000 1.104 281 S CA -0.931 57.228 58.200 -0.067 0.000 0.920 281 S CB 1.698 64.849 63.200 -0.082 0.000 1.111 281 S HN 0.806 nan 8.310 nan 0.000 0.493 282 R N 0.813 121.276 120.500 -0.062 0.000 2.663 282 R HA 0.639 4.979 4.340 0.000 0.000 0.267 282 R C -2.200 174.066 176.300 -0.056 0.000 1.038 282 R CA -0.521 55.545 56.100 -0.057 0.000 0.886 282 R CB 1.378 31.651 30.300 -0.046 0.000 1.249 282 R HN 0.707 nan 8.270 nan 0.000 0.463 283 I N 2.349 122.881 120.570 -0.064 0.000 2.534 283 I HA 0.245 4.415 4.170 0.000 0.000 0.288 283 I C -1.039 175.052 176.117 -0.044 0.000 1.077 283 I CA -0.702 60.548 61.300 -0.083 0.000 1.051 283 I CB 1.888 39.782 38.000 -0.177 0.000 1.234 283 I HN 0.724 nan 8.210 nan 0.000 0.425 284 D N 4.794 125.189 120.400 -0.008 0.000 2.443 284 D HA -0.032 4.608 4.640 0.000 0.000 0.239 284 D C 1.272 177.596 176.300 0.040 0.000 1.136 284 D CA 0.364 54.376 54.000 0.020 0.000 0.879 284 D CB 1.056 41.878 40.800 0.037 0.000 1.195 284 D HN 0.651 nan 8.370 nan 0.000 0.443 285 E N 2.142 122.361 120.200 0.031 0.000 2.204 285 E HA -0.191 4.159 4.350 0.000 0.000 0.195 285 E C 0.858 177.488 176.600 0.049 0.000 0.990 285 E CA 0.694 57.117 56.400 0.038 0.000 0.821 285 E CB -0.031 29.684 29.700 0.026 0.000 0.750 285 E HN 0.251 nan 8.360 nan 0.000 0.477 286 K N 0.952 121.377 120.400 0.043 0.000 2.444 286 K HA 0.043 4.363 4.320 0.000 0.000 0.193 286 K C 0.429 177.051 176.600 0.037 0.000 1.024 286 K CA 0.042 56.347 56.287 0.031 0.000 1.077 286 K CB -0.359 32.147 32.500 0.011 0.000 0.833 286 K HN 0.327 nan 8.250 nan 0.000 0.517 287 H N 2.262 121.308 119.070 -0.041 0.000 2.897 287 H HA -0.005 4.551 4.556 -0.000 0.000 0.347 287 H C -1.698 173.597 175.328 -0.056 0.000 1.068 287 H CA -1.072 54.928 56.048 -0.081 0.000 1.426 287 H CB 1.421 31.099 29.762 -0.139 0.000 1.410 287 H HN -0.176 nan 8.280 nan 0.000 0.597 288 P HA -0.199 nan 4.420 nan 0.000 0.216 288 P C 1.532 178.896 177.300 0.106 0.000 1.153 288 P CA 1.180 64.241 63.100 -0.066 0.000 0.858 288 P CB -0.202 31.407 31.700 -0.152 0.000 0.789 289 F N 0.436 120.457 119.950 0.118 0.000 2.091 289 F HA -0.236 4.291 4.527 0.000 0.000 0.299 289 F C 1.996 177.841 175.800 0.075 0.000 1.103 289 F CA 1.540 59.603 58.000 0.105 0.000 1.228 289 F CB -0.854 38.152 39.000 0.009 0.000 0.984 289 F HN -0.296 nan 8.300 nan 0.000 0.477 290 V N 0.409 120.517 119.914 0.324 0.000 2.295 290 V HA -0.342 3.778 4.120 0.000 0.000 0.246 290 V C 2.289 178.414 176.094 0.051 0.000 1.049 290 V CA 2.327 64.735 62.300 0.180 0.000 1.024 290 V CB -0.975 30.942 31.823 0.156 0.000 0.648 290 V HN 0.406 nan 8.190 nan 0.000 0.447 291 Q N -0.158 119.670 119.800 0.047 0.000 2.135 291 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 291 Q C 2.518 178.503 176.000 -0.026 0.000 0.981 291 Q CA 2.009 57.817 55.803 0.009 0.000 0.856 291 Q CB -0.291 28.452 28.738 0.009 0.000 0.902 291 Q HN 0.534 nan 8.270 nan 0.000 0.425 292 K N 0.473 120.836 120.400 -0.061 0.000 2.026 292 K HA -0.108 4.212 4.320 0.000 0.000 0.208 292 K C 2.117 178.639 176.600 -0.129 0.000 1.048 292 K CA 1.062 57.290 56.287 -0.098 0.000 0.929 292 K CB -0.770 31.648 32.500 -0.137 0.000 0.713 292 K HN 0.415 nan 8.250 nan 0.000 0.439 293 A N 0.413 123.110 122.820 -0.204 0.000 1.859 293 A HA -0.142 4.178 4.320 0.000 0.000 0.217 293 A C 2.434 179.982 177.584 -0.061 0.000 1.198 293 A CA 2.368 54.309 52.037 -0.160 0.000 0.629 293 A CB -1.106 17.805 19.000 -0.148 0.000 0.830 293 A HN 0.338 nan 8.150 nan 0.000 0.446 294 V N 0.348 120.244 119.914 -0.029 0.000 2.324 294 V HA -0.204 3.916 4.120 0.000 0.000 0.250 294 V C 1.737 177.823 176.094 -0.012 0.000 1.060 294 V CA 2.082 64.379 62.300 -0.005 0.000 1.042 294 V CB -0.827 31.001 31.823 0.010 0.000 0.650 294 V HN 0.595 nan 8.190 nan 0.000 0.450 298 R N 0.480 120.979 120.500 -0.001 0.000 2.539 298 R HA 0.455 4.795 4.340 0.000 0.000 0.275 298 R C -0.719 175.603 176.300 0.037 0.000 1.077 298 R CA -0.560 55.550 56.100 0.016 0.000 1.097 298 R CB 1.624 31.931 30.300 0.012 0.000 1.018 298 R HN 0.271 nan 8.270 nan 0.000 0.483 299 I N 3.872 124.479 120.570 0.060 0.000 2.390 299 I HA 0.312 4.482 4.170 0.000 0.000 0.283 299 I C -2.416 173.799 176.117 0.164 0.000 1.016 299 I CA -2.789 58.559 61.300 0.080 0.000 1.151 299 I CB 1.468 39.495 38.000 0.045 0.000 1.293 299 I HN 0.341 nan 8.210 nan 0.000 0.458 300 P HA 0.355 nan 4.420 nan 0.000 0.271 300 P C -1.235 176.227 177.300 0.270 0.000 1.218 300 P CA 0.148 63.365 63.100 0.195 0.000 0.780 300 P CB 0.385 32.147 31.700 0.102 0.000 0.901 301 F N -0.963 119.003 119.950 0.028 0.000 2.715 301 F HA 0.823 5.351 4.527 0.000 0.000 0.318 301 F C -0.547 175.264 175.800 0.019 0.000 1.141 301 F CA -1.493 56.519 58.000 0.019 0.000 0.950 301 F CB 0.662 39.672 39.000 0.016 0.000 1.374 301 F HN 0.335 nan 8.300 nan 0.000 0.477 302 G N 0.498 109.286 108.800 -0.021 0.000 2.372 302 G HA2 0.481 4.441 3.960 0.000 0.000 0.323 302 G HA3 0.481 4.441 3.960 0.000 0.000 0.323 302 G C -1.480 173.378 174.900 -0.069 0.000 1.152 302 G CA -0.675 44.345 45.100 -0.133 0.000 0.906 302 G HN 0.812 nan 8.290 nan 0.000 0.460 303 S N 2.343 117.937 115.700 -0.177 0.000 2.462 303 S HA 0.578 5.048 4.470 0.000 0.000 0.294 303 S C -1.281 173.323 174.600 0.007 0.000 1.144 303 S CA -1.653 56.536 58.200 -0.018 0.000 1.088 303 S CB 1.926 65.083 63.200 -0.073 0.000 1.009 303 S HN 0.396 nan 8.310 nan 0.000 0.484 304 P HA 0.138 nan 4.420 nan 0.000 0.249 304 P C -0.235 177.070 177.300 0.007 0.000 1.229 304 P CA 0.131 63.245 63.100 0.023 0.000 0.788 304 P CB -0.146 31.573 31.700 0.032 0.000 1.072 305 T N 1.579 116.137 114.554 0.006 0.000 2.749 305 T HA 0.344 4.694 4.350 0.000 0.000 0.287 305 T C 0.401 175.090 174.700 -0.018 0.000 0.970 305 T CA -0.487 61.607 62.100 -0.009 0.000 0.980 305 T CB 0.854 69.716 68.868 -0.009 0.000 0.924 305 T HN -0.080 nan 8.240 nan 0.000 0.456 306 L N 3.651 124.861 121.223 -0.023 0.000 2.485 306 L HA 0.301 4.641 4.340 0.000 0.000 0.275 306 L C 0.944 177.793 176.870 -0.035 0.000 1.207 306 L CA 0.292 55.114 54.840 -0.030 0.000 0.855 306 L CB 0.380 42.421 42.059 -0.029 0.000 1.114 306 L HN 0.869 nan 8.230 nan 0.000 0.485 307 S N -0.047 115.627 115.700 -0.044 0.000 2.776 307 S HA 0.302 4.772 4.470 0.000 0.000 0.292 307 S C 0.148 174.710 174.600 -0.062 0.000 1.187 307 S CA -0.887 57.284 58.200 -0.049 0.000 0.834 307 S CB 1.235 64.423 63.200 -0.021 0.000 1.199 307 S HN 0.540 nan 8.310 nan 0.000 0.514 308 D N 0.714 121.077 120.400 -0.061 0.000 2.351 308 D HA -0.053 4.587 4.640 0.000 0.000 0.216 308 D C 1.717 177.969 176.300 -0.080 0.000 0.968 308 D CA 0.921 54.882 54.000 -0.066 0.000 0.899 308 D CB -0.193 40.580 40.800 -0.046 0.000 0.907 308 D HN 0.521 nan 8.370 nan 0.000 0.514 309 Q N 0.151 119.906 119.800 -0.075 0.000 2.135 309 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 309 Q C 2.171 178.094 176.000 -0.127 0.000 0.981 309 Q CA 1.343 57.085 55.803 -0.102 0.000 0.856 309 Q CB -0.118 28.571 28.738 -0.082 0.000 0.902 309 Q HN 0.251 nan 8.270 nan 0.000 0.425 310 A N 0.408 123.170 122.820 -0.097 0.000 2.076 310 A HA -0.084 4.236 4.320 0.000 0.000 0.220 310 A C 1.184 178.705 177.584 -0.106 0.000 1.160 310 A CA 0.891 52.874 52.037 -0.089 0.000 0.653 310 A CB -0.266 18.696 19.000 -0.064 0.000 0.801 310 A HN 0.186 nan 8.150 nan 0.000 0.455 314 F N 2.929 122.871 119.950 -0.014 0.000 2.370 314 F HA 0.942 5.469 4.527 -0.000 0.000 0.319 314 F C 0.752 176.552 175.800 0.002 0.000 1.129 314 F CA -1.081 56.920 58.000 0.002 0.000 1.109 314 F CB -0.200 38.806 39.000 0.009 0.000 1.262 314 F HN 0.236 nan 8.300 nan 0.000 0.534 315 A N 1.640 124.613 122.820 0.255 0.000 2.561 315 A HA 0.470 4.790 4.320 0.000 0.000 0.234 315 A C 0.208 177.902 177.584 0.182 0.000 1.055 315 A CA 0.447 52.570 52.037 0.143 0.000 0.756 315 A CB -0.807 18.257 19.000 0.107 0.000 0.986 315 A HN 1.255 nan 8.150 nan 0.000 0.505 316 S N 0.197 115.930 115.700 0.054 0.000 2.596 316 S HA 0.682 5.152 4.470 0.000 0.000 0.270 316 S C -1.033 173.538 174.600 -0.047 0.000 1.155 316 S CA -0.341 57.885 58.200 0.043 0.000 0.827 316 S CB 1.387 64.600 63.200 0.021 0.000 1.130 316 S HN 1.908 nan 8.310 nan 0.000 0.467 317 V N 0.867 120.737 119.914 -0.075 0.000 2.709 317 V HA 0.717 4.837 4.120 0.000 0.000 0.308 317 V C -1.170 174.889 176.094 -0.058 0.000 1.062 317 V CA -0.671 61.570 62.300 -0.098 0.000 0.901 317 V CB 1.829 33.541 31.823 -0.186 0.000 1.003 317 V HN 1.080 nan 8.190 nan 0.000 0.425 318 K N 6.688 127.065 120.400 -0.038 0.000 2.293 318 K HA 0.694 5.014 4.320 0.000 0.000 0.267 318 K C -1.265 175.379 176.600 0.073 0.000 1.010 318 K CA -0.512 55.778 56.287 0.004 0.000 0.875 318 K CB 1.188 33.669 32.500 -0.031 0.000 1.106 318 K HN 0.737 nan 8.250 nan 0.000 0.450 319 I N 3.240 123.898 120.570 0.148 0.000 2.651 319 I HA 0.509 4.679 4.170 0.000 0.000 0.287 319 I C -1.288 174.975 176.117 0.244 0.000 1.244 319 I CA -0.181 61.245 61.300 0.210 0.000 1.061 319 I CB 1.559 39.731 38.000 0.288 0.000 1.286 319 I HN 0.777 nan 8.210 nan 0.000 0.434 320 G N 6.473 115.374 108.800 0.169 0.000 2.660 320 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 320 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 320 G C -3.400 171.543 174.900 0.071 0.000 1.432 320 G CA -1.033 44.166 45.100 0.165 0.000 0.807 320 G HN 0.289 nan 8.290 nan 0.000 0.485 321 P HA 0.504 nan 4.420 nan 0.000 0.275 321 P C 0.588 177.907 177.300 0.031 0.000 1.228 321 P CA 1.061 64.179 63.100 0.029 0.000 0.786 321 P CB 1.450 33.177 31.700 0.045 0.000 0.927 322 G N 1.742 110.549 108.800 0.012 0.000 2.592 322 G HA2 -0.011 3.949 3.960 0.000 0.000 0.684 322 G HA3 -0.011 3.949 3.960 0.000 0.000 0.684 322 G C -1.272 173.614 174.900 -0.023 0.000 1.291 322 G CA -0.882 44.211 45.100 -0.012 0.000 0.891 322 G HN 0.842 nan 8.290 nan 0.000 0.544 323 R N -1.017 119.447 120.500 -0.060 0.000 2.561 323 R HA 0.692 5.033 4.340 0.000 0.000 0.297 323 R C 1.386 177.648 176.300 -0.062 0.000 0.969 323 R CA -0.087 55.980 56.100 -0.056 0.000 0.879 323 R CB 1.731 31.995 30.300 -0.060 0.000 1.178 323 R HN 1.158 nan 8.270 nan 0.000 0.445 324 S N 1.649 117.327 115.700 -0.036 0.000 2.420 324 S HA -0.211 4.259 4.470 0.000 0.000 0.237 324 S C 1.327 175.887 174.600 -0.066 0.000 1.023 324 S CA 1.604 59.779 58.200 -0.041 0.000 0.991 324 S CB -0.359 62.832 63.200 -0.015 0.000 0.792 324 S HN 0.669 nan 8.310 nan 0.000 0.488 325 S N 1.528 117.190 115.700 -0.064 0.000 2.440 325 S HA -0.005 4.465 4.470 0.000 0.000 0.238 325 S C 1.830 176.386 174.600 -0.073 0.000 1.010 325 S CA 1.264 59.428 58.200 -0.061 0.000 0.972 325 S CB -0.261 62.908 63.200 -0.050 0.000 0.774 325 S HN 0.543 nan 8.310 nan 0.000 0.501 326 R N 1.346 121.782 120.500 -0.107 0.000 2.173 326 R HA 0.217 4.557 4.340 0.000 0.000 0.208 326 R C 0.442 176.702 176.300 -0.066 0.000 1.035 326 R CA 0.155 56.170 56.100 -0.142 0.000 1.004 326 R CB 0.059 30.193 30.300 -0.277 0.000 0.917 326 R HN 0.162 nan 8.270 nan 0.000 0.462 327 S N 1.024 116.701 115.700 -0.038 0.000 2.563 327 S HA -0.006 4.464 4.470 0.000 0.000 0.284 327 S C -0.273 174.420 174.600 0.155 0.000 1.331 327 S CA 0.088 58.326 58.200 0.062 0.000 1.047 327 S CB 0.361 63.547 63.200 -0.024 0.000 0.859 327 S HN 0.514 nan 8.310 nan 0.000 0.514 328 H N -1.118 117.950 119.070 -0.002 0.000 3.047 328 H HA -0.130 4.426 4.556 0.000 0.000 0.263 328 H C 0.183 175.505 175.328 -0.010 0.000 1.168 328 H CA 1.061 57.109 56.048 -0.001 0.000 1.152 328 H CB -2.618 27.146 29.762 0.002 0.000 1.278 328 H HN 0.529 nan 8.280 nan 0.000 0.339 329 T N -0.783 113.828 114.554 0.094 0.000 2.940 329 T HA 0.773 5.123 4.350 0.000 0.000 0.288 329 T C 0.622 175.338 174.700 0.026 0.000 1.033 329 T CA -0.243 61.885 62.100 0.045 0.000 1.033 329 T CB 2.097 70.979 68.868 0.023 0.000 1.079 329 T HN 0.511 nan 8.240 nan 0.000 0.496 330 A N 1.482 124.313 122.820 0.019 0.000 2.520 330 A HA 0.470 4.790 4.320 0.000 0.000 0.245 330 A C 0.592 178.194 177.584 0.031 0.000 1.072 330 A CA 0.015 52.058 52.037 0.010 0.000 0.761 330 A CB -0.597 nan 19.000 nan 0.000 1.004 330 A HN 0.954 nan 8.150 nan 0.000 0.499 331 E N 0.260 120.477 120.200 0.029 0.000 2.358 331 E HA -0.141 4.209 4.350 0.000 0.000 0.246 331 E C -0.119 176.552 176.600 0.118 0.000 1.127 331 E CA 1.156 57.597 56.400 0.067 0.000 0.726 331 E CB -1.763 27.984 29.700 0.078 0.000 1.272 331 E HN 0.846 nan 8.360 nan 0.000 0.390 332 E N 0.302 120.542 120.200 0.066 0.000 2.502 332 E HA 0.157 4.507 4.350 0.000 0.000 0.261 332 E C 0.105 176.776 176.600 0.119 0.000 0.974 332 E CA 0.857 57.281 56.400 0.040 0.000 0.936 332 E CB 0.321 30.034 29.700 0.021 0.000 0.926 332 E HN 0.362 nan 8.360 nan 0.000 0.459 333 Y N 1.566 121.876 120.300 0.017 0.000 2.689 333 Y HA 0.708 5.258 4.550 -0.000 0.000 0.333 333 Y C -1.419 174.491 175.900 0.018 0.000 1.190 333 Y CA -1.234 56.874 58.100 0.014 0.000 1.063 333 Y CB 0.852 39.318 38.460 0.009 0.000 1.294 333 Y HN 0.416 nan 8.280 nan 0.000 0.466 337 K N 0.914 121.338 120.400 0.041 0.000 2.209 337 K HA -0.091 4.229 4.320 0.000 0.000 0.204 337 K C 1.548 178.168 176.600 0.033 0.000 1.048 337 K CA 2.048 58.355 56.287 0.034 0.000 0.940 337 K CB -0.229 32.288 32.500 0.029 0.000 0.729 337 K HN 0.460 nan 8.250 nan 0.000 0.451 338 E N -0.541 119.683 120.200 0.041 0.000 2.152 338 E HA -0.077 4.273 4.350 0.000 0.000 0.192 338 E C 1.933 178.553 176.600 0.033 0.000 0.983 338 E CA 1.415 57.835 56.400 0.034 0.000 0.818 338 E CB -0.178 29.548 29.700 0.043 0.000 0.758 338 E HN 0.345 nan 8.360 nan 0.000 0.467 339 I N 1.642 122.240 120.570 0.047 0.000 2.202 339 I HA -0.219 3.951 4.170 0.000 0.000 0.242 339 I C 2.842 178.992 176.117 0.055 0.000 1.091 339 I CA 1.920 63.255 61.300 0.059 0.000 1.368 339 I CB -0.866 37.171 38.000 0.061 0.000 1.058 339 I HN 0.134 nan 8.210 nan 0.000 0.410 340 E N 0.689 120.917 120.200 0.046 0.000 2.038 340 E HA -0.323 4.027 4.350 0.000 0.000 0.195 340 E C 2.195 178.815 176.600 0.033 0.000 1.000 340 E CA 1.789 58.215 56.400 0.043 0.000 0.803 340 E CB -1.084 28.639 29.700 0.038 0.000 0.750 340 E HN 0.703 nan 8.360 nan 0.000 0.448 341 E N -0.264 119.947 120.200 0.018 0.000 2.077 341 E HA -0.073 4.277 4.350 0.000 0.000 0.193 341 E C 2.408 178.988 176.600 -0.032 0.000 0.989 341 E CA 1.052 57.451 56.400 -0.002 0.000 0.800 341 E CB -0.289 29.405 29.700 -0.009 0.000 0.746 341 E HN 0.490 nan 8.360 nan 0.000 0.452 342 A N 1.520 124.312 122.820 -0.046 0.000 1.859 342 A HA -0.228 4.092 4.320 0.000 0.000 0.217 342 A C 2.215 179.755 177.584 -0.073 0.000 1.198 342 A CA 1.795 53.742 52.037 -0.149 0.000 0.629 342 A CB -0.901 18.060 19.000 -0.066 0.000 0.830 342 A HN 0.377 nan 8.150 nan 0.000 0.446 343 I N -0.401 120.229 120.570 0.099 0.000 2.113 343 I HA -0.315 3.855 4.170 0.000 0.000 0.242 343 I C 2.705 178.884 176.117 0.104 0.000 1.064 343 I CA 1.502 62.901 61.300 0.164 0.000 1.320 343 I CB -0.814 37.249 38.000 0.105 0.000 1.028 343 I HN 0.446 nan 8.210 nan 0.000 0.406 344 G N 0.762 109.594 108.800 0.054 0.000 2.422 344 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 344 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 344 G C 1.686 176.610 174.900 0.039 0.000 1.146 344 G CA 0.570 45.699 45.100 0.048 0.000 0.769 344 G HN 0.336 nan 8.290 nan 0.000 0.547 345 I N -0.704 119.861 120.570 -0.008 0.000 2.252 345 I HA -0.125 4.045 4.170 0.000 0.000 0.245 345 I C 2.426 178.559 176.117 0.027 0.000 1.102 345 I CA 0.779 62.056 61.300 -0.038 0.000 1.385 345 I CB -0.267 37.661 38.000 -0.120 0.000 1.064 345 I HN 0.073 nan 8.210 nan 0.000 0.414 346 Y N 1.007 121.344 120.300 0.062 0.000 2.165 346 Y HA -0.228 4.323 4.550 0.000 0.000 0.286 346 Y C 2.410 178.352 175.900 0.069 0.000 1.155 346 Y CA 1.361 59.517 58.100 0.092 0.000 1.164 346 Y CB -0.794 37.721 38.460 0.091 0.000 0.978 346 Y HN 0.096 nan 8.280 nan 0.000 0.513 347 L N -0.721 120.612 121.223 0.183 0.000 2.109 347 L HA -0.184 4.156 4.340 0.000 0.000 0.207 347 L C 1.759 178.701 176.870 0.120 0.000 1.086 347 L CA 1.217 56.103 54.840 0.076 0.000 0.760 347 L CB -0.440 41.568 42.059 -0.086 0.000 0.910 347 L HN 0.070 nan 8.230 nan 0.000 0.437 348 D N -0.073 120.389 120.400 0.103 0.000 2.219 348 D HA -0.104 4.536 4.640 0.000 0.000 0.205 348 D C 2.297 178.634 176.300 0.061 0.000 0.970 348 D CA 0.980 55.029 54.000 0.082 0.000 0.851 348 D CB 0.067 40.893 40.800 0.044 0.000 0.943 348 D HN 0.225 nan 8.370 nan 0.000 0.488 349 L N -0.465 120.794 121.223 0.061 0.000 2.102 349 L HA 0.012 4.352 4.340 0.000 0.000 0.202 349 L C 2.220 179.161 176.870 0.118 0.000 1.076 349 L CA 0.598 55.434 54.840 -0.006 0.000 0.761 349 L CB -0.090 41.914 42.059 -0.092 0.000 0.921 349 L HN 0.017 nan 8.230 nan 0.000 0.444 350 L N -1.160 120.192 121.223 0.215 0.000 2.209 350 L HA -0.026 4.314 4.340 0.000 0.000 0.207 350 L C 0.537 177.607 176.870 0.334 0.000 1.094 350 L CA 0.088 55.095 54.840 0.278 0.000 0.790 350 L CB -0.168 42.047 42.059 0.258 0.000 0.932 350 L HN 0.143 nan 8.230 nan 0.000 0.447 351 D N 0.621 121.171 120.400 0.250 0.000 2.346 351 D HA 0.249 4.889 4.640 0.000 0.000 0.260 351 D C 1.002 177.416 176.300 0.190 0.000 1.252 351 D CA 1.027 55.169 54.000 0.236 0.000 0.895 351 D CB 0.682 41.629 40.800 0.245 0.000 1.097 351 D HN 0.323 nan 8.370 nan 0.000 0.489 352 G N 3.271 112.178 108.800 0.179 0.000 2.141 352 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 352 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 352 G C 0.270 175.273 174.900 0.172 0.000 0.982 352 G CA 0.100 45.277 45.100 0.129 0.000 0.662 352 G HN 0.565 nan 8.290 nan 0.000 0.527 353 L N 1.240 122.639 121.223 0.293 0.000 2.477 353 L HA 0.607 4.947 4.340 0.000 0.000 0.272 353 L C 0.876 177.915 176.870 0.282 0.000 1.157 353 L CA 0.867 55.877 54.840 0.282 0.000 0.889 353 L CB -0.017 42.238 42.059 0.326 0.000 1.158 353 L HN 0.528 nan 8.230 nan 0.000 0.473 354 K N 6.885 127.380 120.400 0.158 0.000 2.183 354 K HA 0.334 4.654 4.320 0.000 0.000 0.272 354 K C -0.180 176.476 176.600 0.092 0.000 1.113 354 K CA -0.191 56.165 56.287 0.116 0.000 0.949 354 K CB -0.285 32.250 32.500 0.058 0.000 1.365 354 K HN 0.747 nan 8.250 nan 0.000 0.420 355 L N 0.000 121.314 121.223 0.152 0.000 2.949 355 L HA 0.000 4.340 4.340 0.000 0.000 0.249 355 L CA 0.000 54.897 54.840 0.094 0.000 0.813 355 L CB 0.000 42.182 42.059 0.204 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502