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 3ckm_1_A DATA FIRST_RESID 257 DATA SEQUENCE SQIGLLLPLS GDGQILGTTI QSGFNDAKGN STIPVQVFDT SXNSVQDIIA DATA SEQUENCE QAKQAGIKTL VGPLLKQNLD VILADPAQIQ GXDVLALNAT PNSRAIPQLc DATA SEQUENCE YYGLSPEDEA ESAANKXWND GVRNPLVAXP QNDLGQRVGN AFNVRWQQLA DATA SEQUENCE GTDANIRYYN LPADVTYFVQ ENNSNTTALY AVASPTELAE XKGYLTNIVP DATA SEQUENCE NLAIYASSRA SASATNTNTD FIAQXNGVQF SDIPFFKDTN SPQYQKLAKS DATA SEQUENCE TGGEYQLXRL YAXGADAWLL INQFNELRQV PGYRLSGLTG ILSADTNcNV DATA SEQUENCE ERDXTWYQYQ DGAIVPVV 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 257 S HA 0.000 nan 4.470 nan 0.000 0.327 257 S C 0.000 174.623 174.600 0.038 0.000 1.055 257 S CA 0.000 58.211 58.200 0.018 0.000 1.107 257 S CB 0.000 63.206 63.200 0.010 0.000 0.593 258 Q N 0.507 120.330 119.800 0.039 0.000 2.377 258 Q HA 0.626 4.967 4.340 0.002 0.000 0.279 258 Q C -1.774 174.269 176.000 0.072 0.000 1.049 258 Q CA -0.461 55.381 55.803 0.064 0.000 0.825 258 Q CB 2.732 31.506 28.738 0.059 0.000 1.401 258 Q HN 0.444 nan 8.270 nan 0.000 0.404 259 I N 0.435 121.077 120.570 0.120 0.000 2.569 259 I HA 0.571 4.742 4.170 0.002 0.000 0.296 259 I C 0.025 176.242 176.117 0.167 0.000 1.028 259 I CA -0.809 60.574 61.300 0.139 0.000 1.082 259 I CB 2.236 40.373 38.000 0.228 0.000 1.264 259 I HN 0.658 nan 8.210 nan 0.000 0.429 260 G N 5.319 114.218 108.800 0.165 0.000 2.372 260 G HA2 0.597 4.559 3.960 0.002 0.000 0.323 260 G HA3 0.597 4.559 3.960 0.002 0.000 0.323 260 G C -1.464 173.543 174.900 0.178 0.000 1.152 260 G CA -0.379 44.896 45.100 0.291 0.000 0.906 260 G HN 0.379 nan 8.290 nan 0.000 0.460 261 L N 3.057 124.380 121.223 0.167 0.000 2.280 261 L HA 0.618 4.960 4.340 0.002 0.000 0.287 261 L C -1.083 175.834 176.870 0.079 0.000 1.023 261 L CA -0.824 54.008 54.840 -0.015 0.000 0.819 261 L CB 1.360 43.305 42.059 -0.191 0.000 1.212 261 L HN 0.276 nan 8.230 nan 0.000 0.420 262 L N 6.924 128.166 121.223 0.032 0.000 2.277 262 L HA 0.601 4.942 4.340 0.002 0.000 0.284 262 L C -0.721 176.152 176.870 0.005 0.000 1.028 262 L CA 0.298 55.170 54.840 0.054 0.000 0.835 262 L CB 0.999 43.066 42.059 0.014 0.000 1.215 262 L HN 0.537 nan 8.230 nan 0.000 0.425 263 L N 4.657 125.888 121.223 0.013 0.000 2.424 263 L HA 0.625 4.967 4.340 0.002 0.000 0.258 263 L C -2.464 174.412 176.870 0.010 0.000 0.995 263 L CA -1.765 53.072 54.840 -0.005 0.000 0.821 263 L CB 3.165 45.206 42.059 -0.031 0.000 1.383 263 L HN 0.286 nan 8.230 nan 0.000 0.410 264 P HA 0.222 nan 4.420 nan 0.000 0.287 264 P C -0.255 177.050 177.300 0.008 0.000 1.307 264 P CA -0.035 63.071 63.100 0.010 0.000 0.777 264 P CB 0.918 32.624 31.700 0.009 0.000 0.883 265 L N 2.205 123.433 121.223 0.009 0.000 3.016 265 L HA 0.204 4.546 4.340 0.002 0.000 0.267 265 L C 0.691 177.564 176.870 0.006 0.000 1.182 265 L CA 0.130 54.973 54.840 0.005 0.000 0.997 265 L CB 0.377 42.436 42.059 0.000 0.000 1.354 265 L HN 0.432 nan 8.230 nan 0.000 0.569 266 S N -1.904 113.801 115.700 0.007 0.000 2.588 266 S HA 0.799 5.271 4.470 0.002 0.000 0.269 266 S C 0.060 174.665 174.600 0.007 0.000 1.157 266 S CA -0.174 58.029 58.200 0.007 0.000 0.824 266 S CB 2.052 65.256 63.200 0.006 0.000 1.126 266 S HN 0.306 nan 8.310 nan 0.000 0.464 267 G N 1.491 110.295 108.800 0.006 0.000 2.564 267 G HA2 -0.152 3.810 3.960 0.002 0.000 0.273 267 G HA3 -0.152 3.810 3.960 0.002 0.000 0.273 267 G C -0.624 174.280 174.900 0.006 0.000 1.242 267 G CA 0.435 45.539 45.100 0.006 0.000 0.951 267 G HN 1.171 nan 8.290 nan 0.000 0.564 268 D N 1.649 122.052 120.400 0.006 0.000 2.343 268 D HA 0.501 5.142 4.640 0.002 0.000 0.255 268 D C 1.347 177.652 176.300 0.007 0.000 1.187 268 D CA 1.671 55.675 54.000 0.006 0.000 0.875 268 D CB 0.136 40.939 40.800 0.005 0.000 1.136 268 D HN 1.904 nan 8.370 nan 0.000 0.469 269 G N 3.717 112.521 108.800 0.008 0.000 2.201 269 G HA2 -0.308 3.653 3.960 0.002 0.000 0.212 269 G HA3 -0.308 3.653 3.960 0.002 0.000 0.212 269 G C 1.011 175.917 174.900 0.009 0.000 0.994 269 G CA 0.587 45.692 45.100 0.009 0.000 0.644 269 G HN 0.567 nan 8.290 nan 0.000 0.508 270 Q N -0.132 119.674 119.800 0.009 0.000 2.112 270 Q HA -0.129 4.213 4.340 0.002 0.000 0.206 270 Q C 2.430 178.438 176.000 0.013 0.000 0.987 270 Q CA 2.193 58.002 55.803 0.009 0.000 0.858 270 Q CB -0.194 28.549 28.738 0.008 0.000 0.905 270 Q HN 0.729 nan 8.270 nan 0.000 0.420 271 I N 0.336 120.914 120.570 0.014 0.000 2.394 271 I HA -0.212 3.960 4.170 0.002 0.000 0.251 271 I C 1.743 177.875 176.117 0.024 0.000 1.136 271 I CA 1.026 62.337 61.300 0.019 0.000 1.425 271 I CB -0.085 37.925 38.000 0.017 0.000 1.079 271 I HN 0.277 nan 8.210 nan 0.000 0.425 272 L N -0.309 120.926 121.223 0.020 0.000 2.005 272 L HA -0.038 4.304 4.340 0.002 0.000 0.207 272 L C 2.604 179.485 176.870 0.018 0.000 1.072 272 L CA 1.459 56.311 54.840 0.021 0.000 0.744 272 L CB -1.740 40.328 42.059 0.014 0.000 0.895 272 L HN 0.318 nan 8.230 nan 0.000 0.433 273 G N -0.014 108.793 108.800 0.011 0.000 2.418 273 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 273 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 273 G C 1.735 176.641 174.900 0.010 0.000 1.158 273 G CA 1.368 46.471 45.100 0.004 0.000 0.771 273 G HN 0.465 nan 8.290 nan 0.000 0.545 274 T N -1.744 112.821 114.554 0.019 0.000 2.904 274 T HA -0.069 4.282 4.350 0.002 0.000 0.267 274 T C 2.302 177.031 174.700 0.050 0.000 1.059 274 T CA 2.007 64.124 62.100 0.027 0.000 1.137 274 T CB -0.573 68.310 68.868 0.025 0.000 0.879 274 T HN 0.153 nan 8.240 nan 0.000 0.467 275 T N 2.101 116.690 114.554 0.058 0.000 2.812 275 T HA 0.191 4.543 4.350 0.002 0.000 0.264 275 T C 1.928 176.684 174.700 0.093 0.000 1.042 275 T CA 1.051 63.209 62.100 0.098 0.000 1.140 275 T CB -0.398 68.526 68.868 0.093 0.000 0.870 275 T HN 0.365 nan 8.240 nan 0.000 0.445 276 I N 1.255 121.855 120.570 0.049 0.000 2.163 276 I HA -0.256 3.916 4.170 0.002 0.000 0.243 276 I C 2.891 179.027 176.117 0.031 0.000 1.085 276 I CA 1.454 62.769 61.300 0.025 0.000 1.347 276 I CB -0.433 37.573 38.000 0.010 0.000 1.044 276 I HN 0.294 nan 8.210 nan 0.000 0.408 277 Q N 0.525 120.341 119.800 0.027 0.000 2.096 277 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 277 Q C 2.314 178.365 176.000 0.085 0.000 0.982 277 Q CA 2.105 57.935 55.803 0.045 0.000 0.850 277 Q CB 0.026 28.774 28.738 0.017 0.000 0.901 277 Q HN 0.407 nan 8.270 nan 0.000 0.422 278 S N -0.293 115.453 115.700 0.077 0.000 2.359 278 S HA -0.133 4.338 4.470 0.002 0.000 0.224 278 S C 1.729 176.320 174.600 -0.017 0.000 1.035 278 S CA 1.135 59.400 58.200 0.109 0.000 1.018 278 S CB -0.623 62.713 63.200 0.226 0.000 0.876 278 S HN 0.702 nan 8.310 nan 0.000 0.448 279 G N 0.323 108.945 108.800 -0.297 0.000 2.421 279 G HA2 -0.215 3.746 3.960 0.002 0.000 0.216 279 G HA3 -0.215 3.746 3.960 0.002 0.000 0.216 279 G C 1.256 175.963 174.900 -0.322 0.000 1.171 279 G CA 0.700 45.283 45.100 -0.862 0.000 0.775 279 G HN 0.492 nan 8.290 nan 0.000 0.543 280 F N 2.061 121.878 119.950 -0.221 0.000 2.069 280 F HA -0.119 4.410 4.527 0.002 0.000 0.298 280 F C 2.507 178.177 175.800 -0.216 0.000 1.113 280 F CA 1.907 59.843 58.000 -0.107 0.000 1.214 280 F CB -0.101 38.896 39.000 -0.005 0.000 0.978 280 F HN 0.056 nan 8.300 nan 0.000 0.474 281 N N 0.550 119.242 118.700 -0.013 0.000 2.188 281 N HA -0.153 4.589 4.740 0.002 0.000 0.184 281 N C 1.417 176.776 175.510 -0.251 0.000 1.018 281 N CA 1.510 54.470 53.050 -0.151 0.000 0.858 281 N CB -0.624 37.853 38.487 -0.016 0.000 0.989 281 N HN 0.332 nan 8.380 nan 0.000 0.426 282 D N 0.638 120.935 120.400 -0.170 0.000 2.117 282 D HA -0.017 4.625 4.640 0.002 0.000 0.198 282 D C 1.808 177.973 176.300 -0.225 0.000 0.982 282 D CA 1.014 54.939 54.000 -0.125 0.000 0.828 282 D CB -0.315 40.501 40.800 0.026 0.000 0.967 282 D HN 0.210 nan 8.370 nan 0.000 0.464 283 A N 0.855 123.483 122.820 -0.320 0.000 1.902 283 A HA -0.211 4.110 4.320 0.002 0.000 0.217 283 A C 2.069 179.193 177.584 -0.766 0.000 1.181 283 A CA 1.819 53.638 52.037 -0.363 0.000 0.623 283 A CB -0.516 18.353 19.000 -0.219 0.000 0.818 283 A HN 0.191 nan 8.150 nan 0.000 0.443 284 K N -0.952 118.679 120.400 -1.283 0.000 2.147 284 K HA 0.040 4.361 4.320 0.002 0.000 0.205 284 K C 1.417 177.549 176.600 -0.780 0.000 1.049 284 K CA 1.186 56.399 56.287 -1.791 0.000 0.936 284 K CB -0.535 30.955 32.500 -1.682 0.000 0.722 284 K HN 0.645 nan 8.250 nan 0.000 0.446 285 G N 0.883 109.397 108.800 -0.477 0.000 2.622 285 G HA2 -0.429 3.532 3.960 0.002 0.000 0.307 285 G HA3 -0.429 3.532 3.960 0.002 0.000 0.307 285 G C 0.389 175.172 174.900 -0.196 0.000 1.226 285 G CA 0.586 45.541 45.100 -0.242 0.000 0.997 285 G HN 0.478 nan 8.290 nan 0.000 0.551 286 N N 1.071 119.698 118.700 -0.121 0.000 2.322 286 N HA 0.313 5.054 4.740 0.002 0.000 0.216 286 N C 0.816 176.296 175.510 -0.050 0.000 1.144 286 N CA 1.152 54.158 53.050 -0.072 0.000 0.830 286 N CB -0.081 38.384 38.487 -0.036 0.000 1.034 286 N HN 0.701 nan 8.380 nan 0.000 0.484 287 S N -0.851 114.802 115.700 -0.078 0.000 2.558 287 S HA -0.039 4.432 4.470 0.002 0.000 0.288 287 S C 1.528 176.143 174.600 0.025 0.000 1.318 287 S CA 0.284 58.493 58.200 0.015 0.000 1.056 287 S CB 0.405 63.638 63.200 0.055 0.000 0.853 287 S HN 0.507 nan 8.310 nan 0.000 0.505 288 T N 2.876 117.466 114.554 0.059 0.000 3.148 288 T HA 0.234 4.586 4.350 0.002 0.000 0.253 288 T C 0.627 175.369 174.700 0.070 0.000 1.134 288 T CA 0.016 62.145 62.100 0.049 0.000 1.051 288 T CB -0.576 68.317 68.868 0.041 0.000 0.959 288 T HN 0.562 nan 8.240 nan 0.000 0.525 289 I N 3.248 123.889 120.570 0.119 0.000 2.436 289 I HA 0.262 4.434 4.170 0.002 0.000 0.289 289 I C -2.284 173.910 176.117 0.130 0.000 1.083 289 I CA -2.405 58.980 61.300 0.142 0.000 1.372 289 I CB 0.541 38.676 38.000 0.225 0.000 1.408 289 I HN -0.012 nan 8.210 nan 0.000 0.516 290 P HA 0.158 nan 4.420 nan 0.000 0.275 290 P C -0.866 176.503 177.300 0.114 0.000 1.227 290 P CA -0.166 62.981 63.100 0.079 0.000 0.781 290 P CB 0.880 32.612 31.700 0.053 0.000 0.906 291 V N 3.780 123.759 119.914 0.109 0.000 2.407 291 V HA 0.291 4.413 4.120 0.002 0.000 0.291 291 V C 0.057 176.179 176.094 0.047 0.000 1.018 291 V CA -0.507 61.878 62.300 0.141 0.000 0.842 291 V CB 1.285 33.252 31.823 0.241 0.000 0.996 291 V HN 0.492 nan 8.190 nan 0.000 0.426 292 Q N 3.549 123.358 119.800 0.016 0.000 2.256 292 Q HA 0.595 4.936 4.340 0.002 0.000 0.254 292 Q C -1.172 174.659 176.000 -0.282 0.000 0.916 292 Q CA -0.421 55.281 55.803 -0.169 0.000 0.932 292 Q CB 1.848 30.459 28.738 -0.211 0.000 1.207 292 Q HN 0.608 nan 8.270 nan 0.000 0.426 293 V N 5.280 124.969 119.914 -0.375 0.000 2.439 293 V HA 0.377 4.498 4.120 0.002 0.000 0.282 293 V C -0.751 175.034 176.094 -0.516 0.000 1.039 293 V CA -0.332 61.792 62.300 -0.292 0.000 0.913 293 V CB 0.671 32.402 31.823 -0.153 0.000 0.983 293 V HN 0.632 nan 8.190 nan 0.000 0.460 294 F N 2.397 122.330 119.950 -0.028 0.000 2.445 294 F HA 0.356 4.884 4.527 0.002 0.000 0.348 294 F C 0.225 176.009 175.800 -0.026 0.000 1.125 294 F CA -0.835 57.151 58.000 -0.024 0.000 0.983 294 F CB 1.320 40.306 39.000 -0.024 0.000 1.198 294 F HN 0.420 nan 8.300 nan 0.000 0.436 295 D N 2.357 122.823 120.400 0.109 0.000 2.344 295 D HA 0.018 4.660 4.640 0.002 0.000 0.253 295 D C 1.322 177.666 176.300 0.073 0.000 1.255 295 D CA 0.109 54.147 54.000 0.063 0.000 0.894 295 D CB 1.113 41.931 40.800 0.029 0.000 1.067 295 D HN 0.653 nan 8.370 nan 0.000 0.492 296 T N 0.235 114.824 114.554 0.058 0.000 3.113 296 T HA 0.019 4.370 4.350 0.002 0.000 0.263 296 T C 0.988 175.704 174.700 0.027 0.000 1.143 296 T CA -0.034 62.090 62.100 0.040 0.000 1.090 296 T CB 0.020 68.904 68.868 0.026 0.000 0.922 296 T HN 0.125 nan 8.240 nan 0.000 0.521 300 S N -0.356 115.348 115.700 0.007 0.000 2.579 300 S HA 0.174 4.646 4.470 0.002 0.000 0.275 300 S C 1.301 175.889 174.600 -0.021 0.000 1.345 300 S CA -0.736 57.461 58.200 -0.005 0.000 1.031 300 S CB 1.029 64.224 63.200 -0.007 0.000 0.892 300 S HN 0.355 nan 8.310 nan 0.000 0.529 301 V N 2.240 122.139 119.914 -0.025 0.000 2.282 301 V HA -0.239 3.883 4.120 0.002 0.000 0.249 301 V C 2.942 178.997 176.094 -0.065 0.000 1.057 301 V CA 2.422 64.694 62.300 -0.046 0.000 1.032 301 V CB -1.259 30.545 31.823 -0.031 0.000 0.645 301 V HN 1.031 nan 8.190 nan 0.000 0.447 302 Q N -0.346 119.427 119.800 -0.045 0.000 2.096 302 Q HA -0.318 4.023 4.340 0.002 0.000 0.204 302 Q C 2.050 178.015 176.000 -0.059 0.000 0.982 302 Q CA 2.475 58.249 55.803 -0.048 0.000 0.850 302 Q CB -0.183 28.537 28.738 -0.029 0.000 0.901 302 Q HN 0.749 nan 8.270 nan 0.000 0.422 303 D N -0.440 119.931 120.400 -0.049 0.000 2.149 303 D HA -0.088 4.554 4.640 0.002 0.000 0.201 303 D C 1.807 178.056 176.300 -0.085 0.000 0.972 303 D CA 0.888 54.861 54.000 -0.045 0.000 0.835 303 D CB -0.003 40.787 40.800 -0.017 0.000 0.966 303 D HN 0.302 nan 8.370 nan 0.000 0.476 304 I N 0.286 120.781 120.570 -0.126 0.000 2.179 304 I HA -0.241 3.930 4.170 0.002 0.000 0.242 304 I C 2.186 178.057 176.117 -0.410 0.000 1.088 304 I CA 0.815 61.938 61.300 -0.295 0.000 1.357 304 I CB -0.181 37.640 38.000 -0.298 0.000 1.051 304 I HN 0.130 nan 8.210 nan 0.000 0.409 305 I N 0.605 121.016 120.570 -0.264 0.000 2.286 305 I HA -0.291 3.880 4.170 0.002 0.000 0.248 305 I C 2.768 178.782 176.117 -0.172 0.000 1.115 305 I CA 1.280 62.444 61.300 -0.226 0.000 1.392 305 I CB -0.506 37.408 38.000 -0.143 0.000 1.065 305 I HN 0.200 nan 8.210 nan 0.000 0.418 306 A N 0.263 123.008 122.820 -0.124 0.000 1.902 306 A HA -0.242 4.079 4.320 0.002 0.000 0.217 306 A C 2.271 179.815 177.584 -0.067 0.000 1.181 306 A CA 1.459 53.450 52.037 -0.076 0.000 0.623 306 A CB -0.586 18.385 19.000 -0.049 0.000 0.818 306 A HN 0.446 nan 8.150 nan 0.000 0.443 307 Q N -0.633 119.119 119.800 -0.079 0.000 2.061 307 Q HA -0.153 4.189 4.340 0.002 0.000 0.204 307 Q C 2.475 178.472 176.000 -0.006 0.000 0.984 307 Q CA 1.465 57.263 55.803 -0.008 0.000 0.846 307 Q CB -0.407 28.376 28.738 0.075 0.000 0.902 307 Q HN 0.689 nan 8.270 nan 0.000 0.421 308 A N 1.543 124.262 122.820 -0.167 0.000 1.858 308 A HA -0.235 4.087 4.320 0.002 0.000 0.216 308 A C 1.957 179.524 177.584 -0.028 0.000 1.190 308 A CA 1.655 53.633 52.037 -0.099 0.000 0.617 308 A CB -0.396 18.431 19.000 -0.289 0.000 0.827 308 A HN 0.193 nan 8.150 nan 0.000 0.443 309 K N -0.579 119.785 120.400 -0.061 0.000 2.044 309 K HA -0.216 4.105 4.320 0.002 0.000 0.210 309 K C 2.239 178.833 176.600 -0.010 0.000 1.049 309 K CA 1.923 58.189 56.287 -0.036 0.000 0.927 309 K CB -0.222 32.251 32.500 -0.044 0.000 0.713 309 K HN 0.613 nan 8.250 nan 0.000 0.443 310 Q N -0.560 119.239 119.800 -0.002 0.000 2.369 310 Q HA 0.003 4.345 4.340 0.002 0.000 0.206 310 Q C 1.658 177.674 176.000 0.027 0.000 0.963 310 Q CA 0.741 56.550 55.803 0.011 0.000 0.894 310 Q CB 0.222 28.966 28.738 0.011 0.000 0.965 310 Q HN 0.304 nan 8.270 nan 0.000 0.475 311 A N -0.060 122.787 122.820 0.045 0.000 2.208 311 A HA 0.284 4.606 4.320 0.002 0.000 0.209 311 A C 1.472 179.082 177.584 0.044 0.000 1.161 311 A CA 0.761 52.834 52.037 0.060 0.000 0.782 311 A CB -0.149 18.917 19.000 0.110 0.000 0.816 311 A HN 0.415 nan 8.150 nan 0.000 0.477 312 G N -0.868 107.949 108.800 0.028 0.000 2.141 312 G HA2 -0.208 3.753 3.960 0.002 0.000 0.242 312 G HA3 -0.208 3.753 3.960 0.002 0.000 0.242 312 G C 0.062 174.972 174.900 0.017 0.000 0.982 312 G CA 0.178 45.289 45.100 0.017 0.000 0.662 312 G HN 0.448 nan 8.290 nan 0.000 0.527 313 I N 0.205 120.791 120.570 0.026 0.000 2.416 313 I HA 0.292 4.463 4.170 0.002 0.000 0.288 313 I C 1.241 177.349 176.117 -0.015 0.000 1.051 313 I CA 0.045 61.360 61.300 0.024 0.000 1.375 313 I CB 1.273 39.312 38.000 0.065 0.000 1.407 313 I HN 0.022 nan 8.210 nan 0.000 0.516 314 K N 3.365 123.747 120.400 -0.030 0.000 2.402 314 K HA 0.226 4.547 4.320 0.002 0.000 0.204 314 K C -0.442 176.094 176.600 -0.107 0.000 1.056 314 K CA 0.152 56.402 56.287 -0.062 0.000 1.069 314 K CB 0.835 33.303 32.500 -0.055 0.000 0.888 314 K HN 0.554 nan 8.250 nan 0.000 0.546 315 T N 1.460 115.955 114.554 -0.098 0.000 2.928 315 T HA 0.473 4.824 4.350 0.002 0.000 0.296 315 T C -0.886 173.756 174.700 -0.097 0.000 1.000 315 T CA -0.595 61.412 62.100 -0.155 0.000 0.989 315 T CB 1.550 70.327 68.868 -0.152 0.000 1.005 315 T HN -0.035 nan 8.240 nan 0.000 0.442 316 L N 2.579 123.721 121.223 -0.134 0.000 2.362 316 L HA 0.805 5.147 4.340 0.002 0.000 0.271 316 L C -0.739 176.094 176.870 -0.061 0.000 1.002 316 L CA -1.315 53.482 54.840 -0.073 0.000 0.818 316 L CB 2.156 44.162 42.059 -0.088 0.000 1.298 316 L HN 0.315 nan 8.230 nan 0.000 0.420 317 V N 1.663 121.564 119.914 -0.021 0.000 2.409 317 V HA 0.898 5.019 4.120 0.002 0.000 0.291 317 V C 0.413 176.485 176.094 -0.036 0.000 1.020 317 V CA -0.020 62.273 62.300 -0.011 0.000 0.848 317 V CB 0.948 32.757 31.823 -0.024 0.000 0.990 317 V HN 1.054 nan 8.190 nan 0.000 0.430 318 G N 6.755 115.554 108.800 -0.001 0.000 2.498 318 G HA2 -0.015 3.946 3.960 0.002 0.000 0.651 318 G HA3 -0.015 3.946 3.960 0.002 0.000 0.651 318 G C -3.248 171.652 174.900 0.000 0.000 1.284 318 G CA -0.490 44.609 45.100 -0.001 0.000 0.950 318 G HN 0.632 nan 8.290 nan 0.000 0.511 319 P HA 0.466 nan 4.420 nan 0.000 0.279 319 P C 0.767 178.078 177.300 0.018 0.000 1.282 319 P CA -0.370 62.734 63.100 0.006 0.000 0.788 319 P CB 1.288 32.991 31.700 0.004 0.000 1.139 320 L N -0.178 121.052 121.223 0.012 0.000 2.349 320 L HA 0.262 4.603 4.340 0.002 0.000 0.200 320 L C 0.894 177.772 176.870 0.014 0.000 1.064 320 L CA 1.017 55.863 54.840 0.010 0.000 0.821 320 L CB -0.613 41.446 42.059 -0.000 0.000 1.027 320 L HN 0.164 nan 8.230 nan 0.000 0.476 321 L N 0.823 122.053 121.223 0.013 0.000 2.417 321 L HA 0.100 4.442 4.340 0.002 0.000 0.268 321 L C 1.512 178.393 176.870 0.018 0.000 1.158 321 L CA 0.024 54.871 54.840 0.013 0.000 0.819 321 L CB 0.559 42.624 42.059 0.011 0.000 1.112 321 L HN 0.157 nan 8.230 nan 0.000 0.458 322 K N 1.315 121.725 120.400 0.016 0.000 2.063 322 K HA -0.207 4.114 4.320 0.002 0.000 0.208 322 K C 2.013 178.624 176.600 0.018 0.000 1.048 322 K CA 1.759 58.057 56.287 0.018 0.000 0.928 322 K CB 0.078 32.585 32.500 0.012 0.000 0.713 322 K HN 0.749 nan 8.250 nan 0.000 0.442 323 Q N 0.270 120.078 119.800 0.014 0.000 2.226 323 Q HA -0.185 4.157 4.340 0.002 0.000 0.204 323 Q C 1.103 177.111 176.000 0.013 0.000 0.975 323 Q CA 1.834 57.644 55.803 0.012 0.000 0.866 323 Q CB -0.563 28.180 28.738 0.008 0.000 0.915 323 Q HN 0.501 nan 8.270 nan 0.000 0.440 324 N N 0.561 119.270 118.700 0.015 0.000 2.207 324 N HA -0.069 4.673 4.740 0.002 0.000 0.182 324 N C 1.815 177.337 175.510 0.020 0.000 1.020 324 N CA 0.690 53.748 53.050 0.013 0.000 0.858 324 N CB -0.057 38.437 38.487 0.011 0.000 0.991 324 N HN 0.053 nan 8.380 nan 0.000 0.427 325 L N 1.912 123.155 121.223 0.034 0.000 2.083 325 L HA -0.152 4.190 4.340 0.002 0.000 0.209 325 L C 1.163 178.063 176.870 0.051 0.000 1.083 325 L CA 1.787 56.661 54.840 0.057 0.000 0.752 325 L CB -0.591 41.520 42.059 0.086 0.000 0.899 325 L HN 0.092 nan 8.230 nan 0.000 0.433 326 D N -0.777 119.644 120.400 0.035 0.000 2.158 326 D HA -0.194 4.447 4.640 0.002 0.000 0.197 326 D C 2.338 178.652 176.300 0.023 0.000 0.995 326 D CA 1.646 55.663 54.000 0.027 0.000 0.846 326 D CB -0.279 40.531 40.800 0.017 0.000 0.941 326 D HN 0.296 nan 8.370 nan 0.000 0.456 327 V N 1.016 120.940 119.914 0.017 0.000 2.295 327 V HA -0.227 3.895 4.120 0.002 0.000 0.246 327 V C 2.526 178.627 176.094 0.011 0.000 1.049 327 V CA 1.210 63.516 62.300 0.009 0.000 1.024 327 V CB -0.336 31.488 31.823 0.000 0.000 0.648 327 V HN 0.194 nan 8.190 nan 0.000 0.447 328 I N -0.548 120.032 120.570 0.017 0.000 2.252 328 I HA -0.224 3.948 4.170 0.002 0.000 0.245 328 I C 2.237 178.375 176.117 0.035 0.000 1.102 328 I CA 1.450 62.761 61.300 0.019 0.000 1.385 328 I CB -0.260 37.753 38.000 0.020 0.000 1.064 328 I HN 0.249 nan 8.210 nan 0.000 0.414 329 L N 0.340 121.595 121.223 0.053 0.000 2.201 329 L HA -0.131 4.211 4.340 0.002 0.000 0.212 329 L C 2.672 179.565 176.870 0.038 0.000 1.105 329 L CA 0.948 55.825 54.840 0.062 0.000 0.775 329 L CB -0.584 41.517 42.059 0.070 0.000 0.913 329 L HN 0.238 nan 8.230 nan 0.000 0.440 330 A N -1.052 121.784 122.820 0.026 0.000 2.021 330 A HA -0.116 4.205 4.320 0.002 0.000 0.216 330 A C 0.792 178.384 177.584 0.013 0.000 1.163 330 A CA 1.094 53.141 52.037 0.017 0.000 0.676 330 A CB -0.032 18.975 19.000 0.012 0.000 0.818 330 A HN 0.340 nan 8.150 nan 0.000 0.453 331 D N -1.852 118.555 120.400 0.011 0.000 2.621 331 D HA 0.295 4.937 4.640 0.002 0.000 0.274 331 D C -2.400 173.903 176.300 0.005 0.000 1.215 331 D CA -1.549 52.454 54.000 0.006 0.000 0.810 331 D CB 0.940 41.740 40.800 -0.001 0.000 1.248 331 D HN -0.007 nan 8.370 nan 0.000 0.517 332 P HA 0.026 nan 4.420 nan 0.000 0.230 332 P C 1.231 178.531 177.300 -0.000 0.000 1.158 332 P CA 0.482 63.588 63.100 0.010 0.000 0.769 332 P CB 0.254 31.967 31.700 0.023 0.000 0.807 333 A N 1.132 123.951 122.820 -0.002 0.000 2.019 333 A HA -0.238 4.083 4.320 0.002 0.000 0.219 333 A C 2.230 179.805 177.584 -0.015 0.000 1.164 333 A CA 1.483 53.516 52.037 -0.007 0.000 0.644 333 A CB -1.188 17.809 19.000 -0.005 0.000 0.805 333 A HN 0.400 nan 8.150 nan 0.000 0.449 334 Q N 0.245 120.034 119.800 -0.018 0.000 2.291 334 Q HA -0.068 4.273 4.340 0.002 0.000 0.205 334 Q C 1.541 177.518 176.000 -0.038 0.000 0.970 334 Q CA 1.537 57.324 55.803 -0.028 0.000 0.876 334 Q CB -0.732 27.987 28.738 -0.031 0.000 0.935 334 Q HN 0.862 nan 8.270 nan 0.000 0.455 335 I N -2.317 118.232 120.570 -0.035 0.000 3.928 335 I HA 0.193 4.365 4.170 0.002 0.000 0.335 335 I C 0.016 176.110 176.117 -0.039 0.000 1.325 335 I CA -0.765 60.508 61.300 -0.046 0.000 1.107 335 I CB 0.034 38.004 38.000 -0.051 0.000 1.014 335 I HN -0.048 nan 8.210 nan 0.000 0.400 336 Q N 3.004 122.787 119.800 -0.028 0.000 2.310 336 Q HA 0.334 4.676 4.340 0.002 0.000 0.315 336 Q C 0.860 176.842 176.000 -0.029 0.000 1.081 336 Q CA 1.504 57.293 55.803 -0.022 0.000 0.981 336 Q CB 0.393 29.122 28.738 -0.016 0.000 1.184 336 Q HN 0.695 nan 8.270 nan 0.000 0.389 340 V N 2.155 121.827 119.914 -0.402 0.000 2.483 340 V HA 0.403 4.524 4.120 0.002 0.000 0.297 340 V C -0.480 175.613 176.094 -0.001 0.000 1.027 340 V CA -0.775 61.410 62.300 -0.192 0.000 0.855 340 V CB 1.967 33.728 31.823 -0.103 0.000 0.995 340 V HN 0.429 nan 8.190 nan 0.000 0.424 341 L N 5.568 126.815 121.223 0.040 0.000 2.314 341 L HA 0.766 5.107 4.340 0.002 0.000 0.275 341 L C 0.714 177.646 176.870 0.103 0.000 1.068 341 L CA 0.062 55.012 54.840 0.184 0.000 0.894 341 L CB 0.502 42.707 42.059 0.243 0.000 1.275 341 L HN 0.766 nan 8.230 nan 0.000 0.432 342 A N 4.718 127.571 122.820 0.056 0.000 2.445 342 A HA 0.342 4.664 4.320 0.002 0.000 0.242 342 A C 0.506 178.175 177.584 0.141 0.000 1.075 342 A CA -0.103 51.980 52.037 0.078 0.000 0.777 342 A CB 0.170 19.225 19.000 0.093 0.000 1.013 342 A HN 0.793 nan 8.150 nan 0.000 0.493 343 L N 2.082 123.366 121.223 0.102 0.000 2.984 343 L HA 0.272 4.613 4.340 0.002 0.000 0.246 343 L C 0.288 177.176 176.870 0.030 0.000 1.268 343 L CA -0.055 54.824 54.840 0.065 0.000 1.054 343 L CB -0.670 41.407 42.059 0.030 0.000 1.393 343 L HN 0.719 nan 8.230 nan 0.000 0.532 344 N N 0.335 119.091 118.700 0.092 0.000 2.934 344 N HA 0.796 5.537 4.740 0.002 0.000 0.253 344 N C -1.672 173.917 175.510 0.131 0.000 1.466 344 N CA -0.145 52.948 53.050 0.072 0.000 0.858 344 N CB 2.653 41.171 38.487 0.053 0.000 1.459 344 N HN 0.024 nan 8.380 nan 0.000 0.532 345 A N -0.445 122.404 122.820 0.047 0.000 2.602 345 A HA 0.769 5.090 4.320 0.002 0.000 0.290 345 A C -1.466 176.071 177.584 -0.078 0.000 1.114 345 A CA -0.410 51.600 52.037 -0.045 0.000 0.683 345 A CB 1.203 20.189 19.000 -0.024 0.000 1.281 345 A HN 0.428 nan 8.150 nan 0.000 0.416 346 T N 2.081 116.529 114.554 -0.177 0.000 2.921 346 T HA 0.541 4.893 4.350 0.002 0.000 0.297 346 T C -2.024 172.607 174.700 -0.115 0.000 1.013 346 T CA -0.884 61.146 62.100 -0.117 0.000 0.990 346 T CB 1.895 70.695 68.868 -0.113 0.000 1.023 346 T HN 0.509 nan 8.240 nan 0.000 0.447 347 P HA -0.089 nan 4.420 nan 0.000 0.217 347 P C -0.088 177.187 177.300 -0.041 0.000 1.148 347 P CA 1.102 64.184 63.100 -0.029 0.000 0.828 347 P CB 0.127 31.830 31.700 0.005 0.000 0.783 348 N N -0.585 118.084 118.700 -0.052 0.000 2.762 348 N HA 0.269 5.011 4.740 0.002 0.000 0.252 348 N C -1.028 174.443 175.510 -0.065 0.000 1.269 348 N CA -0.167 52.856 53.050 -0.045 0.000 0.799 348 N CB 1.201 39.676 38.487 -0.020 0.000 1.173 348 N HN -0.115 nan 8.380 nan 0.000 0.516 349 S N 0.092 115.730 115.700 -0.102 0.000 2.671 349 S HA 0.600 5.072 4.470 0.002 0.000 0.299 349 S C -0.159 174.412 174.600 -0.049 0.000 1.116 349 S CA -1.026 57.108 58.200 -0.109 0.000 0.912 349 S CB 1.816 64.846 63.200 -0.282 0.000 1.130 349 S HN 0.541 nan 8.310 nan 0.000 0.501 350 R N 0.099 120.605 120.500 0.010 0.000 2.553 350 R HA 0.815 5.156 4.340 0.002 0.000 0.263 350 R C -0.459 175.914 176.300 0.123 0.000 1.066 350 R CA -0.859 55.274 56.100 0.054 0.000 1.135 350 R CB 0.466 30.796 30.300 0.050 0.000 1.148 350 R HN 0.539 nan 8.270 nan 0.000 0.558 351 A N 2.045 124.923 122.820 0.097 0.000 2.309 351 A HA 0.469 4.790 4.320 0.002 0.000 0.290 351 A C -0.362 177.273 177.584 0.086 0.000 1.206 351 A CA -0.728 51.372 52.037 0.106 0.000 0.850 351 A CB -0.001 19.036 19.000 0.062 0.000 1.118 351 A HN 0.647 nan 8.150 nan 0.000 0.523 352 I N 4.281 124.904 120.570 0.088 0.000 2.447 352 I HA 0.305 4.477 4.170 0.002 0.000 0.287 352 I C -2.352 173.781 176.117 0.025 0.000 1.023 352 I CA -2.109 59.222 61.300 0.052 0.000 1.083 352 I CB 2.460 40.495 38.000 0.058 0.000 1.245 352 I HN 0.428 nan 8.210 nan 0.000 0.434 353 P HA 0.073 nan 4.420 nan 0.000 0.266 353 P C -0.370 176.953 177.300 0.037 0.000 1.195 353 P CA 0.162 63.274 63.100 0.021 0.000 0.768 353 P CB 0.374 32.084 31.700 0.016 0.000 0.838 354 Q N -1.865 117.980 119.800 0.075 0.000 2.393 354 Q HA -0.238 4.103 4.340 0.002 0.000 0.235 354 Q C -0.346 175.778 176.000 0.206 0.000 0.823 354 Q CA 0.483 56.402 55.803 0.194 0.000 1.284 354 Q CB -1.460 27.338 28.738 0.100 0.000 1.669 354 Q HN 0.269 nan 8.270 nan 0.000 0.597 355 L N 0.305 121.570 121.223 0.070 0.000 2.287 355 L HA 0.457 4.799 4.340 0.002 0.000 0.287 355 L C -0.574 176.174 176.870 -0.204 0.000 1.022 355 L CA -0.216 54.587 54.840 -0.063 0.000 0.814 355 L CB 1.498 43.438 42.059 -0.199 0.000 1.217 355 L HN 0.201 nan 8.230 nan 0.000 0.420 356 c N 3.571 122.081 118.600 -0.150 0.000 2.667 356 c HA 0.644 5.216 4.570 0.002 0.000 0.323 356 c C -0.980 172.941 174.090 -0.283 0.000 1.214 356 c CA -0.851 55.330 56.329 -0.247 0.000 1.721 356 c CB 1.516 43.904 42.510 -0.203 0.000 2.275 356 c HN 0.683 nan 8.230 nan 0.000 0.491 357 Y N 0.563 120.927 120.300 0.107 0.000 2.350 357 Y HA 0.514 5.065 4.550 0.002 0.000 0.338 357 Y C -0.483 175.536 175.900 0.199 0.000 0.961 357 Y CA -0.626 57.551 58.100 0.129 0.000 1.100 357 Y CB 0.899 39.411 38.460 0.086 0.000 1.179 357 Y HN 0.653 nan 8.280 nan 0.000 0.454 358 Y N 2.764 123.178 120.300 0.189 0.000 2.488 358 Y HA 0.737 5.288 4.550 0.002 0.000 0.330 358 Y C -0.453 175.518 175.900 0.119 0.000 1.013 358 Y CA -1.479 56.701 58.100 0.134 0.000 1.304 358 Y CB 1.022 39.548 38.460 0.109 0.000 1.098 358 Y HN 0.700 nan 8.280 nan 0.000 0.498 359 G N 5.017 113.763 108.800 -0.089 0.000 2.420 359 G HA2 0.515 4.477 3.960 0.002 0.000 0.331 359 G HA3 0.515 4.477 3.960 0.002 0.000 0.331 359 G C -1.342 173.412 174.900 -0.244 0.000 1.168 359 G CA -1.050 43.933 45.100 -0.195 0.000 0.936 359 G HN 0.625 nan 8.290 nan 0.000 0.479 360 L N 2.725 123.808 121.223 -0.232 0.000 2.401 360 L HA 0.287 4.629 4.340 0.002 0.000 0.283 360 L C 0.867 177.737 176.870 0.000 0.000 1.151 360 L CA -0.437 54.358 54.840 -0.075 0.000 0.942 360 L CB 0.076 42.114 42.059 -0.035 0.000 1.283 360 L HN 0.540 nan 8.230 nan 0.000 0.442 361 S N 2.486 118.209 115.700 0.039 0.000 2.608 361 S HA 0.536 5.008 4.470 0.002 0.000 0.291 361 S C -1.714 172.944 174.600 0.096 0.000 1.146 361 S CA -1.378 56.857 58.200 0.058 0.000 1.043 361 S CB 1.752 64.987 63.200 0.057 0.000 1.037 361 S HN 0.308 nan 8.310 nan 0.000 0.520 362 P HA 0.012 nan 4.420 nan 0.000 0.225 362 P C 0.722 178.127 177.300 0.176 0.000 1.156 362 P CA 0.880 64.069 63.100 0.148 0.000 0.787 362 P CB 0.060 31.843 31.700 0.138 0.000 0.802 363 E N 0.494 120.779 120.200 0.142 0.000 2.085 363 E HA -0.176 4.176 4.350 0.002 0.000 0.194 363 E C 1.779 178.467 176.600 0.146 0.000 0.994 363 E CA 1.330 57.817 56.400 0.146 0.000 0.801 363 E CB -0.827 28.935 29.700 0.104 0.000 0.743 363 E HN 0.263 nan 8.360 nan 0.000 0.453 364 D N 0.745 121.222 120.400 0.129 0.000 2.116 364 D HA -0.193 4.449 4.640 0.002 0.000 0.193 364 D C 1.705 178.095 176.300 0.150 0.000 0.998 364 D CA 1.219 55.295 54.000 0.127 0.000 0.836 364 D CB -0.239 40.636 40.800 0.126 0.000 0.951 364 D HN 0.366 nan 8.370 nan 0.000 0.449 365 E N 0.525 120.833 120.200 0.179 0.000 2.106 365 E HA -0.064 4.287 4.350 0.002 0.000 0.192 365 E C 2.146 178.909 176.600 0.273 0.000 0.984 365 E CA 0.793 57.323 56.400 0.216 0.000 0.806 365 E CB -0.041 29.801 29.700 0.236 0.000 0.750 365 E HN 0.202 nan 8.360 nan 0.000 0.458 366 A N 1.640 124.641 122.820 0.301 0.000 1.933 366 A HA -0.234 4.088 4.320 0.002 0.000 0.218 366 A C 1.925 179.572 177.584 0.106 0.000 1.175 366 A CA 1.432 53.654 52.037 0.309 0.000 0.628 366 A CB -0.378 18.886 19.000 0.441 0.000 0.814 366 A HN 0.157 nan 8.150 nan 0.000 0.444 367 E N -0.661 119.588 120.200 0.083 0.000 2.077 367 E HA -0.142 4.209 4.350 0.002 0.000 0.193 367 E C 2.259 178.862 176.600 0.006 0.000 0.989 367 E CA 1.216 57.610 56.400 -0.010 0.000 0.800 367 E CB -0.178 29.539 29.700 0.027 0.000 0.746 367 E HN 0.571 nan 8.360 nan 0.000 0.452 368 S N 0.069 115.844 115.700 0.126 0.000 2.383 368 S HA -0.139 4.332 4.470 0.002 0.000 0.227 368 S C 2.036 176.826 174.600 0.317 0.000 1.026 368 S CA 1.037 59.384 58.200 0.246 0.000 0.981 368 S CB -0.129 63.277 63.200 0.345 0.000 0.818 368 S HN 0.345 nan 8.310 nan 0.000 0.472 369 A N 1.290 124.281 122.820 0.285 0.000 1.902 369 A HA 0.183 4.504 4.320 0.002 0.000 0.217 369 A C 2.438 179.949 177.584 -0.121 0.000 1.181 369 A CA 1.811 53.920 52.037 0.120 0.000 0.623 369 A CB -1.329 17.457 19.000 -0.357 0.000 0.818 369 A HN 0.707 nan 8.150 nan 0.000 0.443 370 A N 0.544 123.177 122.820 -0.312 0.000 1.883 370 A HA -0.229 4.093 4.320 0.002 0.000 0.217 370 A C 1.943 179.517 177.584 -0.016 0.000 1.186 370 A CA 1.895 53.703 52.037 -0.381 0.000 0.624 370 A CB -0.700 17.842 19.000 -0.763 0.000 0.822 370 A HN 0.556 nan 8.150 nan 0.000 0.444 371 N N 0.237 118.901 118.700 -0.061 0.000 2.043 371 N HA -0.123 4.619 4.740 0.002 0.000 0.193 371 N C 1.129 176.644 175.510 0.008 0.000 1.037 371 N CA 1.488 54.534 53.050 -0.007 0.000 0.851 371 N CB -0.542 37.949 38.487 0.007 0.000 1.027 371 N HN 0.562 nan 8.380 nan 0.000 0.422 375 N N 1.834 120.529 118.700 -0.009 0.000 2.223 375 N HA -0.120 4.621 4.740 0.002 0.000 0.185 375 N C 0.681 176.102 175.510 -0.149 0.000 1.016 375 N CA 1.997 54.990 53.050 -0.095 0.000 0.863 375 N CB -0.522 37.955 38.487 -0.017 0.000 0.983 375 N HN 0.190 nan 8.380 nan 0.000 0.429 376 D N -0.682 119.651 120.400 -0.112 0.000 2.349 376 D HA 0.116 4.757 4.640 0.002 0.000 0.224 376 D C 1.221 177.465 176.300 -0.094 0.000 1.029 376 D CA 0.578 54.537 54.000 -0.069 0.000 0.879 376 D CB -0.046 40.769 40.800 0.026 0.000 0.906 376 D HN 0.364 nan 8.370 nan 0.000 0.528 377 G N 0.020 108.702 108.800 -0.198 0.000 2.157 377 G HA2 -0.276 3.685 3.960 0.002 0.000 0.239 377 G HA3 -0.276 3.685 3.960 0.002 0.000 0.239 377 G C 0.422 175.240 174.900 -0.138 0.000 0.982 377 G CA 0.108 45.067 45.100 -0.235 0.000 0.650 377 G HN 0.275 nan 8.290 nan 0.000 0.527 378 V N 2.258 122.154 119.914 -0.030 0.000 2.673 378 V HA 0.446 4.568 4.120 0.002 0.000 0.303 378 V C 0.735 176.952 176.094 0.206 0.000 1.046 378 V CA 0.156 62.512 62.300 0.092 0.000 1.126 378 V CB 0.939 32.827 31.823 0.108 0.000 0.934 378 V HN 0.404 nan 8.190 nan 0.000 0.487 379 R N 3.539 124.149 120.500 0.183 0.000 2.807 379 R HA 0.426 4.767 4.340 0.002 0.000 0.276 379 R C -0.004 176.420 176.300 0.206 0.000 0.979 379 R CA -0.964 55.314 56.100 0.296 0.000 0.928 379 R CB 1.149 31.557 30.300 0.180 0.000 1.191 379 R HN 0.835 nan 8.270 nan 0.000 0.471 380 N N 0.237 119.085 118.700 0.247 0.000 2.714 380 N HA -0.119 4.623 4.740 0.002 0.000 0.253 380 N C -2.308 173.170 175.510 -0.052 0.000 1.024 380 N CA 0.449 53.552 53.050 0.088 0.000 0.726 380 N CB -1.275 37.261 38.487 0.083 0.000 0.908 380 N HN 0.448 nan 8.380 nan 0.000 0.542 381 P HA 0.081 nan 4.420 nan 0.000 0.268 381 P C 0.279 177.431 177.300 -0.246 0.000 1.205 381 P CA -0.482 62.460 63.100 -0.264 0.000 0.771 381 P CB 0.795 32.192 31.700 -0.504 0.000 0.858 382 L N 4.475 125.609 121.223 -0.149 0.000 2.290 382 L HA 0.287 4.628 4.340 0.002 0.000 0.284 382 L C -0.738 176.019 176.870 -0.188 0.000 1.078 382 L CA -0.246 54.514 54.840 -0.133 0.000 0.815 382 L CB 0.885 42.933 42.059 -0.018 0.000 1.162 382 L HN 0.081 nan 8.230 nan 0.000 0.435 383 V N 6.352 126.101 119.914 -0.274 0.000 2.326 383 V HA 0.799 4.920 4.120 0.002 0.000 0.281 383 V C 0.409 176.379 176.094 -0.206 0.000 1.015 383 V CA -0.100 62.006 62.300 -0.323 0.000 0.823 383 V CB 0.572 32.039 31.823 -0.593 0.000 1.009 383 V HN 1.041 nan 8.190 nan 0.000 0.436 387 Q N 2.504 122.159 119.800 -0.242 0.000 2.837 387 Q HA 0.311 4.653 4.340 0.002 0.000 0.235 387 Q C -0.473 175.435 176.000 -0.154 0.000 1.348 387 Q CA 0.098 55.818 55.803 -0.138 0.000 0.990 387 Q CB -0.293 28.399 28.738 -0.077 0.000 1.570 387 Q HN 0.474 nan 8.270 nan 0.000 0.575 388 N N -0.367 118.245 118.700 -0.146 0.000 3.106 388 N HA 0.131 4.873 4.740 0.002 0.000 0.253 388 N C -0.526 174.929 175.510 -0.092 0.000 1.506 388 N CA -0.641 52.344 53.050 -0.109 0.000 0.876 388 N CB 0.286 38.730 38.487 -0.072 0.000 1.452 388 N HN -0.104 nan 8.380 nan 0.000 0.542 389 D N -0.381 119.981 120.400 -0.063 0.000 2.144 389 D HA -0.083 4.558 4.640 0.002 0.000 0.199 389 D C 1.576 177.873 176.300 -0.006 0.000 0.984 389 D CA 0.899 54.873 54.000 -0.042 0.000 0.834 389 D CB -0.061 40.721 40.800 -0.030 0.000 0.955 389 D HN 0.418 nan 8.370 nan 0.000 0.465 390 L N 0.862 122.087 121.223 0.004 0.000 2.046 390 L HA 0.015 4.356 4.340 0.002 0.000 0.208 390 L C 2.216 179.123 176.870 0.061 0.000 1.077 390 L CA 1.975 56.834 54.840 0.032 0.000 0.747 390 L CB -1.068 41.010 42.059 0.030 0.000 0.896 390 L HN 0.069 nan 8.230 nan 0.000 0.432 391 G N -1.276 107.557 108.800 0.054 0.000 2.442 391 G HA2 -0.318 3.643 3.960 0.002 0.000 0.219 391 G HA3 -0.318 3.643 3.960 0.002 0.000 0.219 391 G C 1.476 176.507 174.900 0.220 0.000 1.141 391 G CA 0.727 45.900 45.100 0.120 0.000 0.763 391 G HN 0.463 nan 8.290 nan 0.000 0.554 392 Q N 0.732 120.627 119.800 0.158 0.000 2.050 392 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 392 Q C 2.689 178.781 176.000 0.153 0.000 0.980 392 Q CA 1.219 57.133 55.803 0.184 0.000 0.840 392 Q CB -0.306 28.439 28.738 0.011 0.000 0.898 392 Q HN 0.493 nan 8.270 nan 0.000 0.424 393 R N -0.545 120.016 120.500 0.102 0.000 2.081 393 R HA -0.076 4.265 4.340 0.002 0.000 0.235 393 R C 2.454 178.829 176.300 0.125 0.000 1.131 393 R CA 1.457 57.613 56.100 0.093 0.000 0.960 393 R CB -0.224 30.114 30.300 0.063 0.000 0.856 393 R HN 0.128 nan 8.270 nan 0.000 0.436 394 V N 0.102 120.103 119.914 0.145 0.000 2.379 394 V HA -0.115 4.006 4.120 0.002 0.000 0.245 394 V C 2.401 178.636 176.094 0.236 0.000 1.044 394 V CA 2.018 64.432 62.300 0.191 0.000 1.036 394 V CB -0.849 31.090 31.823 0.194 0.000 0.664 394 V HN 0.521 nan 8.190 nan 0.000 0.453 395 G N 0.244 109.166 108.800 0.203 0.000 2.440 395 G HA2 -0.348 3.613 3.960 0.002 0.000 0.218 395 G HA3 -0.348 3.613 3.960 0.002 0.000 0.218 395 G C 1.508 176.531 174.900 0.205 0.000 1.154 395 G CA 1.033 46.240 45.100 0.178 0.000 0.767 395 G HN 0.545 nan 8.290 nan 0.000 0.552 396 N N 1.278 120.085 118.700 0.177 0.000 2.120 396 N HA -0.117 4.624 4.740 0.002 0.000 0.188 396 N C 2.510 178.113 175.510 0.155 0.000 1.024 396 N CA 1.402 54.542 53.050 0.150 0.000 0.852 396 N CB -0.219 38.337 38.487 0.115 0.000 1.003 396 N HN 0.245 nan 8.380 nan 0.000 0.424 397 A N 0.718 123.637 122.820 0.164 0.000 1.902 397 A HA -0.152 4.169 4.320 0.002 0.000 0.217 397 A C 2.087 179.768 177.584 0.161 0.000 1.181 397 A CA 1.054 53.178 52.037 0.143 0.000 0.623 397 A CB -1.155 17.932 19.000 0.146 0.000 0.818 397 A HN 0.494 nan 8.150 nan 0.000 0.443 398 F N 1.105 121.121 119.950 0.110 0.000 2.069 398 F HA -0.223 4.305 4.527 0.002 0.000 0.298 398 F C 2.270 178.144 175.800 0.124 0.000 1.113 398 F CA 2.121 60.184 58.000 0.104 0.000 1.214 398 F CB -0.257 38.807 39.000 0.106 0.000 0.978 398 F HN 0.376 nan 8.300 nan 0.000 0.474 399 N N 0.199 119.131 118.700 0.387 0.000 2.084 399 N HA -0.184 4.557 4.740 0.002 0.000 0.190 399 N C 1.874 177.490 175.510 0.178 0.000 1.030 399 N CA 1.807 55.042 53.050 0.308 0.000 0.849 399 N CB -0.163 38.450 38.487 0.210 0.000 1.012 399 N HN 0.244 nan 8.380 nan 0.000 0.423 400 V N 1.398 121.377 119.914 0.107 0.000 2.343 400 V HA -0.191 3.930 4.120 0.002 0.000 0.247 400 V C 2.613 178.698 176.094 -0.014 0.000 1.051 400 V CA 1.531 63.856 62.300 0.043 0.000 1.036 400 V CB -0.603 31.239 31.823 0.032 0.000 0.654 400 V HN 0.299 nan 8.190 nan 0.000 0.451 401 R N -0.578 119.895 120.500 -0.045 0.000 2.075 401 R HA -0.153 4.188 4.340 0.002 0.000 0.232 401 R C 2.103 178.292 176.300 -0.184 0.000 1.126 401 R CA 1.642 57.660 56.100 -0.137 0.000 0.963 401 R CB -0.835 29.355 30.300 -0.182 0.000 0.858 401 R HN 0.663 nan 8.270 nan 0.000 0.435 402 W N 1.346 122.461 121.300 -0.309 0.000 2.363 402 W HA -0.222 4.439 4.660 0.002 0.000 0.296 402 W C 1.442 177.841 176.519 -0.201 0.000 1.212 402 W CA 1.621 58.812 57.345 -0.258 0.000 1.260 402 W CB -0.067 29.347 29.460 -0.077 0.000 1.131 402 W HN 0.313 nan 8.180 nan 0.000 0.530 403 Q N 0.028 119.815 119.800 -0.022 0.000 2.096 403 Q HA -0.286 4.056 4.340 0.002 0.000 0.204 403 Q C 2.248 178.108 176.000 -0.234 0.000 0.982 403 Q CA 1.986 57.735 55.803 -0.089 0.000 0.850 403 Q CB -0.492 28.236 28.738 -0.015 0.000 0.901 403 Q HN 0.472 nan 8.270 nan 0.000 0.422 404 Q N 0.104 119.752 119.800 -0.253 0.000 2.079 404 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 404 Q C 2.125 177.836 176.000 -0.481 0.000 0.974 404 Q CA 1.037 56.663 55.803 -0.295 0.000 0.840 404 Q CB 0.003 28.602 28.738 -0.233 0.000 0.898 404 Q HN 0.377 nan 8.270 nan 0.000 0.430 405 L N -0.582 120.201 121.223 -0.733 0.000 2.068 405 L HA -0.041 4.301 4.340 0.002 0.000 0.204 405 L C 2.234 178.107 176.870 -1.661 0.000 1.076 405 L CA 1.015 55.101 54.840 -1.256 0.000 0.753 405 L CB -0.266 40.864 42.059 -1.548 0.000 0.910 405 L HN 0.157 nan 8.230 nan 0.000 0.439 406 A N -1.056 120.890 122.820 -1.456 0.000 2.169 406 A HA 0.333 4.654 4.320 0.002 0.000 0.210 406 A C 1.717 179.047 177.584 -0.423 0.000 1.168 406 A CA 0.694 52.094 52.037 -1.061 0.000 0.813 406 A CB -0.034 18.360 19.000 -1.010 0.000 0.861 406 A HN 0.474 nan 8.150 nan 0.000 0.481 407 G N -1.423 107.155 108.800 -0.370 0.000 2.143 407 G HA2 -0.163 3.799 3.960 0.002 0.000 0.248 407 G HA3 -0.163 3.799 3.960 0.002 0.000 0.248 407 G C 0.309 175.170 174.900 -0.065 0.000 0.991 407 G CA 0.988 45.984 45.100 -0.173 0.000 0.689 407 G HN 1.301 nan 8.290 nan 0.000 0.522 408 T N -1.067 113.475 114.554 -0.020 0.000 2.843 408 T HA 0.503 4.854 4.350 0.002 0.000 0.302 408 T C -1.191 173.636 174.700 0.213 0.000 1.232 408 T CA -0.045 62.114 62.100 0.097 0.000 1.009 408 T CB 1.498 70.448 68.868 0.136 0.000 1.254 408 T HN 0.032 nan 8.240 nan 0.000 0.504 409 D N 1.427 121.943 120.400 0.192 0.000 2.362 409 D HA 0.565 5.207 4.640 0.002 0.000 0.242 409 D C 0.067 176.530 176.300 0.272 0.000 1.132 409 D CA 0.263 54.391 54.000 0.213 0.000 0.907 409 D CB 1.030 41.900 40.800 0.116 0.000 1.195 409 D HN 0.725 nan 8.370 nan 0.000 0.429 410 A N 1.708 124.657 122.820 0.216 0.000 2.302 410 A HA 0.197 4.519 4.320 0.002 0.000 0.285 410 A C 0.368 177.908 177.584 -0.072 0.000 1.105 410 A CA -0.545 51.474 52.037 -0.030 0.000 0.816 410 A CB 0.189 19.173 19.000 -0.025 0.000 1.067 410 A HN 0.672 nan 8.150 nan 0.000 0.489 411 N N 2.289 120.892 118.700 -0.161 0.000 2.739 411 N HA 0.157 4.898 4.740 0.002 0.000 0.266 411 N C -0.711 174.646 175.510 -0.255 0.000 1.168 411 N CA -0.520 52.430 53.050 -0.167 0.000 1.055 411 N CB -0.068 38.336 38.487 -0.139 0.000 1.393 411 N HN 0.404 nan 8.380 nan 0.000 0.514 412 I N 3.378 123.791 120.570 -0.262 0.000 2.352 412 I HA 0.296 4.468 4.170 0.002 0.000 0.290 412 I C 0.543 176.325 176.117 -0.558 0.000 1.036 412 I CA -0.142 60.924 61.300 -0.390 0.000 1.336 412 I CB 0.577 38.373 38.000 -0.340 0.000 1.407 412 I HN 0.388 nan 8.210 nan 0.000 0.497 413 R N 5.649 125.737 120.500 -0.686 0.000 2.854 413 R HA 0.525 4.867 4.340 0.002 0.000 0.271 413 R C -1.419 174.443 176.300 -0.730 0.000 0.994 413 R CA -0.888 54.689 56.100 -0.872 0.000 0.945 413 R CB 1.882 31.304 30.300 -1.462 0.000 1.194 413 R HN 0.373 nan 8.270 nan 0.000 0.476 414 Y N 1.416 121.598 120.300 -0.195 0.000 2.326 414 Y HA 0.300 4.851 4.550 0.002 0.000 0.331 414 Y C -0.076 175.989 175.900 0.275 0.000 0.962 414 Y CA -1.130 56.977 58.100 0.012 0.000 1.167 414 Y CB 1.310 39.741 38.460 -0.048 0.000 1.148 414 Y HN 0.473 nan 8.280 nan 0.000 0.463 415 Y N 0.561 121.109 120.300 0.413 0.000 2.352 415 Y HA 0.528 5.079 4.550 0.002 0.000 0.326 415 Y C 0.052 176.049 175.900 0.162 0.000 1.166 415 Y CA -1.030 57.249 58.100 0.298 0.000 1.182 415 Y CB 0.788 39.328 38.460 0.133 0.000 1.216 415 Y HN 0.520 nan 8.280 nan 0.000 0.474 416 N N 2.011 120.854 118.700 0.238 0.000 2.499 416 N HA 0.193 4.934 4.740 0.002 0.000 0.182 416 N C -0.532 175.108 175.510 0.217 0.000 1.034 416 N CA 0.456 53.592 53.050 0.143 0.000 0.882 416 N CB 0.518 39.060 38.487 0.092 0.000 1.125 416 N HN 0.601 nan 8.380 nan 0.000 0.436 417 L N 0.928 122.252 121.223 0.168 0.000 2.342 417 L HA 0.369 4.711 4.340 0.002 0.000 0.271 417 L C -1.706 175.137 176.870 -0.046 0.000 1.008 417 L CA -1.847 53.035 54.840 0.070 0.000 0.818 417 L CB 2.591 44.634 42.059 -0.026 0.000 1.296 417 L HN -0.213 nan 8.230 nan 0.000 0.427 418 P HA -0.194 nan 4.420 nan 0.000 0.217 418 P C 1.187 178.318 177.300 -0.281 0.000 1.148 418 P CA 1.272 64.233 63.100 -0.232 0.000 0.828 418 P CB 0.260 31.922 31.700 -0.063 0.000 0.783 419 A N -0.481 122.104 122.820 -0.393 0.000 2.070 419 A HA -0.211 4.111 4.320 0.002 0.000 0.220 419 A C 1.951 178.870 177.584 -1.109 0.000 1.159 419 A CA 1.658 53.211 52.037 -0.807 0.000 0.656 419 A CB -1.267 17.151 19.000 -0.970 0.000 0.800 419 A HN 0.085 nan 8.150 nan 0.000 0.453 420 D N -0.113 119.723 120.400 -0.939 0.000 2.158 420 D HA -0.128 4.513 4.640 0.002 0.000 0.197 420 D C 1.963 177.406 176.300 -1.428 0.000 0.995 420 D CA 1.437 54.779 54.000 -1.097 0.000 0.846 420 D CB -0.191 40.269 40.800 -0.565 0.000 0.941 420 D HN 0.262 nan 8.370 nan 0.000 0.456 421 V N 0.895 120.211 119.914 -0.997 0.000 2.427 421 V HA -0.225 3.897 4.120 0.002 0.000 0.248 421 V C 2.706 178.532 176.094 -0.445 0.000 1.051 421 V CA 2.041 63.888 62.300 -0.754 0.000 1.048 421 V CB -1.035 30.589 31.823 -0.332 0.000 0.666 421 V HN 0.382 nan 8.190 nan 0.000 0.456 422 T N -2.033 112.283 114.554 -0.396 0.000 2.867 422 T HA -0.223 4.129 4.350 0.002 0.000 0.268 422 T C 1.790 176.482 174.700 -0.013 0.000 1.057 422 T CA 1.448 63.453 62.100 -0.159 0.000 1.136 422 T CB -0.646 68.152 68.868 -0.116 0.000 0.874 422 T HN 0.567 nan 8.240 nan 0.000 0.466 423 Y N 0.470 120.624 120.300 -0.244 0.000 2.181 423 Y HA -0.005 4.546 4.550 0.002 0.000 0.288 423 Y C 2.381 178.310 175.900 0.048 0.000 1.146 423 Y CA 0.738 58.765 58.100 -0.121 0.000 1.164 423 Y CB -0.578 37.797 38.460 -0.142 0.000 0.982 423 Y HN 0.200 nan 8.280 nan 0.000 0.515 424 F N -0.639 119.391 119.950 0.134 0.000 2.126 424 F HA -0.263 4.265 4.527 0.002 0.000 0.299 424 F C 2.321 178.149 175.800 0.046 0.000 1.096 424 F CA 0.537 58.578 58.000 0.069 0.000 1.255 424 F CB -0.709 38.306 39.000 0.025 0.000 0.997 424 F HN -0.136 nan 8.300 nan 0.000 0.479 425 V N 0.064 120.109 119.914 0.218 0.000 2.343 425 V HA -0.299 3.822 4.120 0.002 0.000 0.247 425 V C 2.104 178.261 176.094 0.106 0.000 1.051 425 V CA 1.851 64.227 62.300 0.127 0.000 1.036 425 V CB -0.747 31.125 31.823 0.082 0.000 0.654 425 V HN 0.383 nan 8.190 nan 0.000 0.451 426 Q N -0.425 119.442 119.800 0.111 0.000 2.224 426 Q HA -0.181 4.160 4.340 0.002 0.000 0.203 426 Q C 2.084 178.129 176.000 0.075 0.000 0.970 426 Q CA 1.301 57.153 55.803 0.081 0.000 0.865 426 Q CB -0.096 28.687 28.738 0.074 0.000 0.922 426 Q HN 0.699 nan 8.270 nan 0.000 0.445 427 E N 0.465 120.729 120.200 0.107 0.000 2.427 427 E HA -0.039 4.312 4.350 0.002 0.000 0.196 427 E C 0.447 177.090 176.600 0.070 0.000 1.028 427 E CA -0.129 56.324 56.400 0.089 0.000 0.864 427 E CB 0.198 29.975 29.700 0.129 0.000 0.813 427 E HN 0.136 nan 8.360 nan 0.000 0.514 428 N N 0.864 119.608 118.700 0.073 0.000 2.476 428 N HA 0.054 4.796 4.740 0.002 0.000 0.276 428 N C -0.097 175.438 175.510 0.042 0.000 1.204 428 N CA -0.490 52.591 53.050 0.052 0.000 0.974 428 N CB 0.696 39.213 38.487 0.051 0.000 1.204 428 N HN -0.188 nan 8.380 nan 0.000 0.543 429 N N -0.544 118.177 118.700 0.035 0.000 2.204 429 N HA -0.068 4.673 4.740 0.002 0.000 0.232 429 N C 0.255 175.785 175.510 0.033 0.000 1.340 429 N CA 0.269 53.338 53.050 0.031 0.000 0.883 429 N CB -0.086 38.419 38.487 0.030 0.000 1.109 429 N HN 0.429 nan 8.380 nan 0.000 0.470 430 S N -0.038 115.679 115.700 0.030 0.000 2.803 430 S HA 0.088 4.560 4.470 0.002 0.000 0.228 430 S C -0.154 174.464 174.600 0.030 0.000 0.953 430 S CA -0.131 58.086 58.200 0.029 0.000 0.983 430 S CB -0.622 62.592 63.200 0.024 0.000 0.784 430 S HN 0.350 nan 8.310 nan 0.000 0.498 431 N N 0.795 119.515 118.700 0.033 0.000 2.497 431 N HA 0.110 4.851 4.740 0.002 0.000 0.284 431 N C -0.868 174.665 175.510 0.037 0.000 1.459 431 N CA -0.189 52.881 53.050 0.034 0.000 0.899 431 N CB 0.750 39.258 38.487 0.034 0.000 1.316 431 N HN -0.028 nan 8.380 nan 0.000 0.500 432 T N 0.683 115.260 114.554 0.038 0.000 2.769 432 T HA 0.129 4.480 4.350 0.002 0.000 0.293 432 T C 1.398 176.123 174.700 0.042 0.000 0.931 432 T CA 0.378 62.501 62.100 0.038 0.000 1.139 432 T CB 0.576 69.470 68.868 0.043 0.000 0.881 432 T HN 0.400 nan 8.240 nan 0.000 0.532 433 T N 0.043 114.625 114.554 0.047 0.000 2.971 433 T HA 0.608 4.959 4.350 0.002 0.000 0.252 433 T C 0.474 175.222 174.700 0.080 0.000 1.022 433 T CA -0.042 62.091 62.100 0.056 0.000 0.980 433 T CB 0.497 69.397 68.868 0.054 0.000 1.044 433 T HN 0.649 nan 8.240 nan 0.000 0.501 434 A N 0.726 123.596 122.820 0.084 0.000 2.594 434 A HA 0.772 5.094 4.320 0.002 0.000 0.295 434 A C -2.106 175.542 177.584 0.107 0.000 1.071 434 A CA -0.899 51.223 52.037 0.141 0.000 0.685 434 A CB 1.641 20.751 19.000 0.184 0.000 1.285 434 A HN 0.433 nan 8.150 nan 0.000 0.405 435 L N 0.905 122.236 121.223 0.179 0.000 2.385 435 L HA 0.748 5.090 4.340 0.002 0.000 0.273 435 L C -1.748 175.279 176.870 0.262 0.000 0.990 435 L CA -0.455 54.469 54.840 0.140 0.000 0.821 435 L CB 1.750 43.873 42.059 0.108 0.000 1.279 435 L HN 0.735 nan 8.230 nan 0.000 0.412 436 Y N 4.672 124.966 120.300 -0.009 0.000 2.331 436 Y HA 0.800 5.352 4.550 0.002 0.000 0.338 436 Y C -0.586 175.335 175.900 0.036 0.000 0.976 436 Y CA -0.680 57.446 58.100 0.043 0.000 1.137 436 Y CB 1.314 39.701 38.460 -0.121 0.000 1.172 436 Y HN 0.832 nan 8.280 nan 0.000 0.478 437 A N 5.514 128.142 122.820 -0.320 0.000 2.371 437 A HA 0.764 5.086 4.320 0.002 0.000 0.311 437 A C -1.776 175.580 177.584 -0.381 0.000 1.068 437 A CA -0.716 51.159 52.037 -0.270 0.000 0.744 437 A CB 1.272 20.210 19.000 -0.102 0.000 1.239 437 A HN 0.517 nan 8.150 nan 0.000 0.435 438 V N 1.704 121.497 119.914 -0.202 0.000 2.357 438 V HA 0.767 4.889 4.120 0.002 0.000 0.284 438 V C 0.312 176.480 176.094 0.122 0.000 1.018 438 V CA 0.582 62.845 62.300 -0.061 0.000 0.841 438 V CB 0.682 32.492 31.823 -0.021 0.000 0.991 438 V HN 1.539 nan 8.190 nan 0.000 0.437 439 A N 3.687 126.561 122.820 0.090 0.000 2.586 439 A HA 0.800 5.121 4.320 0.002 0.000 0.291 439 A C -0.169 177.457 177.584 0.069 0.000 1.062 439 A CA -0.143 51.966 52.037 0.120 0.000 0.666 439 A CB 1.415 20.434 19.000 0.032 0.000 1.281 439 A HN 1.019 nan 8.150 nan 0.000 0.421 440 S N 0.475 116.212 115.700 0.063 0.000 2.589 440 S HA 0.396 4.867 4.470 0.002 0.000 0.265 440 S C -1.778 172.837 174.600 0.025 0.000 1.342 440 S CA -0.066 58.152 58.200 0.029 0.000 1.005 440 S CB 0.303 63.512 63.200 0.016 0.000 0.909 440 S HN 0.375 nan 8.310 nan 0.000 0.555 441 P HA -0.041 nan 4.420 nan 0.000 0.215 441 P C 1.480 178.876 177.300 0.159 0.000 1.157 441 P CA 1.520 64.662 63.100 0.070 0.000 0.868 441 P CB -0.382 31.224 31.700 -0.158 0.000 0.788 442 T N -0.510 114.070 114.554 0.045 0.000 2.821 442 T HA -0.133 4.219 4.350 0.002 0.000 0.267 442 T C 1.613 176.324 174.700 0.019 0.000 1.046 442 T CA 1.315 63.447 62.100 0.053 0.000 1.139 442 T CB -0.651 68.210 68.868 -0.011 0.000 0.871 442 T HN 0.315 nan 8.240 nan 0.000 0.454 443 E N 0.665 120.866 120.200 0.002 0.000 2.106 443 E HA 0.023 4.375 4.350 0.002 0.000 0.192 443 E C 2.170 178.723 176.600 -0.080 0.000 0.984 443 E CA 0.629 57.007 56.400 -0.036 0.000 0.806 443 E CB -0.218 29.472 29.700 -0.017 0.000 0.750 443 E HN 0.376 nan 8.360 nan 0.000 0.458 444 L N 0.565 121.761 121.223 -0.046 0.000 2.046 444 L HA -0.192 4.149 4.340 0.002 0.000 0.208 444 L C 2.545 179.350 176.870 -0.110 0.000 1.077 444 L CA 1.038 55.835 54.840 -0.071 0.000 0.747 444 L CB -0.400 41.650 42.059 -0.014 0.000 0.896 444 L HN 0.168 nan 8.230 nan 0.000 0.432 445 A N -0.530 122.235 122.820 -0.092 0.000 1.902 445 A HA -0.203 4.118 4.320 0.002 0.000 0.217 445 A C 1.456 178.919 177.584 -0.202 0.000 1.181 445 A CA 0.923 52.853 52.037 -0.177 0.000 0.623 445 A CB -0.464 18.467 19.000 -0.115 0.000 0.818 445 A HN 0.475 nan 8.150 nan 0.000 0.443 449 G N 0.667 109.331 108.800 -0.228 0.000 2.418 449 G HA2 -0.215 3.747 3.960 0.002 0.000 0.217 449 G HA3 -0.215 3.747 3.960 0.002 0.000 0.217 449 G C 1.055 175.835 174.900 -0.199 0.000 1.158 449 G CA 1.211 46.160 45.100 -0.252 0.000 0.771 449 G HN 0.222 nan 8.290 nan 0.000 0.545 450 Y N 0.497 120.742 120.300 -0.092 0.000 2.224 450 Y HA 0.074 4.626 4.550 0.002 0.000 0.289 450 Y C 2.688 178.545 175.900 -0.072 0.000 1.146 450 Y CA 0.459 58.508 58.100 -0.086 0.000 1.182 450 Y CB -0.519 37.867 38.460 -0.123 0.000 0.983 450 Y HN 0.087 nan 8.280 nan 0.000 0.524 451 L N -1.060 120.202 121.223 0.066 0.000 2.291 451 L HA -0.144 4.197 4.340 0.002 0.000 0.214 451 L C 2.149 179.027 176.870 0.014 0.000 1.120 451 L CA 1.047 55.904 54.840 0.028 0.000 0.799 451 L CB -0.766 41.294 42.059 0.001 0.000 0.925 451 L HN 0.183 nan 8.230 nan 0.000 0.446 452 T N -0.432 114.119 114.554 -0.004 0.000 2.699 452 T HA -0.264 4.087 4.350 0.002 0.000 0.268 452 T C 1.609 176.310 174.700 0.003 0.000 1.036 452 T CA 2.054 64.147 62.100 -0.013 0.000 1.147 452 T CB -0.387 68.461 68.868 -0.033 0.000 0.862 452 T HN 0.351 nan 8.240 nan 0.000 0.446 453 N N -0.025 118.685 118.700 0.017 0.000 2.515 453 N HA 0.103 4.845 4.740 0.002 0.000 0.185 453 N C 1.288 176.813 175.510 0.024 0.000 1.109 453 N CA 0.482 53.545 53.050 0.022 0.000 0.903 453 N CB -0.091 38.417 38.487 0.035 0.000 0.969 453 N HN 0.431 nan 8.380 nan 0.000 0.450 454 I N -1.357 119.228 120.570 0.026 0.000 3.570 454 I HA 0.085 4.256 4.170 0.002 0.000 0.270 454 I C -0.260 175.872 176.117 0.024 0.000 1.162 454 I CA 0.073 61.390 61.300 0.028 0.000 1.413 454 I CB 0.833 38.854 38.000 0.035 0.000 1.437 454 I HN -0.019 nan 8.210 nan 0.000 0.457 455 V N -1.592 118.335 119.914 0.021 0.000 2.554 455 V HA 0.377 4.498 4.120 0.002 0.000 0.258 455 V C -2.232 173.870 176.094 0.013 0.000 0.919 455 V CA -1.044 61.268 62.300 0.020 0.000 0.910 455 V CB 0.289 32.128 31.823 0.027 0.000 1.100 455 V HN 0.002 nan 8.190 nan 0.000 0.491 456 P HA -0.031 nan 4.420 nan 0.000 0.228 456 P C 0.499 177.799 177.300 -0.001 0.000 1.151 456 P CA 0.966 64.066 63.100 -0.001 0.000 0.770 456 P CB 0.209 31.908 31.700 -0.002 0.000 0.786 457 N N -0.451 118.253 118.700 0.006 0.000 2.234 457 N HA 0.082 4.824 4.740 0.002 0.000 0.227 457 N C 0.307 175.828 175.510 0.017 0.000 1.151 457 N CA -0.461 52.594 53.050 0.008 0.000 0.865 457 N CB 0.452 38.945 38.487 0.010 0.000 1.066 457 N HN 0.116 nan 8.380 nan 0.000 0.515 458 L N 2.167 123.403 121.223 0.022 0.000 2.578 458 L HA 0.051 4.392 4.340 0.002 0.000 0.279 458 L C 0.304 177.199 176.870 0.041 0.000 1.227 458 L CA -0.078 54.785 54.840 0.038 0.000 0.900 458 L CB 0.282 42.363 42.059 0.037 0.000 1.144 458 L HN 0.091 nan 8.230 nan 0.000 0.496 459 A N 7.439 130.303 122.820 0.074 0.000 2.350 459 A HA 0.491 4.812 4.320 0.002 0.000 0.293 459 A C -0.165 177.490 177.584 0.119 0.000 1.231 459 A CA -0.328 51.750 52.037 0.069 0.000 0.883 459 A CB -0.563 18.529 19.000 0.153 0.000 1.133 459 A HN 0.693 nan 8.150 nan 0.000 0.533 460 I N 2.866 123.442 120.570 0.009 0.000 2.354 460 I HA 0.379 4.550 4.170 0.002 0.000 0.292 460 I C -1.016 175.136 176.117 0.057 0.000 0.989 460 I CA -0.440 60.925 61.300 0.109 0.000 1.188 460 I CB 1.173 39.216 38.000 0.071 0.000 1.342 460 I HN 0.599 nan 8.210 nan 0.000 0.457 461 Y N 4.547 125.019 120.300 0.288 0.000 2.446 461 Y HA 0.810 5.362 4.550 0.002 0.000 0.345 461 Y C 0.215 176.447 175.900 0.553 0.000 0.984 461 Y CA -0.751 57.639 58.100 0.483 0.000 1.058 461 Y CB 2.035 40.788 38.460 0.490 0.000 1.220 461 Y HN 0.599 nan 8.280 nan 0.000 0.455 462 A N 0.873 124.164 122.820 0.785 0.000 2.583 462 A HA 0.808 5.129 4.320 0.002 0.000 0.289 462 A C -0.618 177.325 177.584 0.598 0.000 1.151 462 A CA -0.486 51.849 52.037 0.497 0.000 0.695 462 A CB 1.046 20.232 19.000 0.309 0.000 1.290 462 A HN 0.738 nan 8.150 nan 0.000 0.419 463 S N -0.483 115.440 115.700 0.372 0.000 2.713 463 S HA 0.452 4.923 4.470 0.002 0.000 0.277 463 S C 1.225 175.982 174.600 0.262 0.000 1.168 463 S CA 0.379 58.784 58.200 0.342 0.000 0.994 463 S CB 0.889 64.261 63.200 0.287 0.000 1.054 463 S HN 1.868 nan 8.310 nan 0.000 0.555 464 S N -0.171 115.668 115.700 0.231 0.000 2.500 464 S HA -0.132 4.340 4.470 0.002 0.000 0.239 464 S C 1.713 176.374 174.600 0.101 0.000 0.989 464 S CA 0.802 59.123 58.200 0.203 0.000 0.951 464 S CB -0.667 62.663 63.200 0.217 0.000 0.759 464 S HN 0.787 nan 8.310 nan 0.000 0.523 465 R N 1.309 121.870 120.500 0.102 0.000 2.193 465 R HA 0.075 4.417 4.340 0.002 0.000 0.229 465 R C 2.093 178.404 176.300 0.018 0.000 1.110 465 R CA 1.049 57.187 56.100 0.063 0.000 0.988 465 R CB -0.608 29.737 30.300 0.075 0.000 0.871 465 R HN 0.529 nan 8.270 nan 0.000 0.458 466 A N -0.440 122.381 122.820 0.002 0.000 2.167 466 A HA 0.039 4.360 4.320 0.002 0.000 0.214 466 A C 0.865 178.381 177.584 -0.112 0.000 1.151 466 A CA 0.554 52.578 52.037 -0.022 0.000 0.735 466 A CB 0.092 19.110 19.000 0.030 0.000 0.802 466 A HN 0.222 nan 8.150 nan 0.000 0.467 467 S N -0.123 115.441 115.700 -0.226 0.000 2.498 467 S HA 0.671 5.143 4.470 0.002 0.000 0.324 467 S C -0.399 174.210 174.600 0.015 0.000 1.071 467 S CA 0.109 58.175 58.200 -0.223 0.000 1.113 467 S CB 0.441 63.309 63.200 -0.554 0.000 0.976 467 S HN 0.872 nan 8.310 nan 0.000 0.462 468 A N 3.152 125.889 122.820 -0.140 0.000 2.498 468 A HA 0.670 4.992 4.320 0.002 0.000 0.298 468 A C 0.980 178.126 177.584 -0.729 0.000 1.075 468 A CA -0.239 51.533 52.037 -0.442 0.000 0.714 468 A CB 1.001 19.812 19.000 -0.315 0.000 1.299 468 A HN 1.023 nan 8.150 nan 0.000 0.407 469 S N 1.122 116.173 115.700 -1.082 0.000 2.359 469 S HA -0.138 4.334 4.470 0.002 0.000 0.224 469 S C 1.974 176.342 174.600 -0.386 0.000 1.035 469 S CA 1.788 59.505 58.200 -0.806 0.000 1.018 469 S CB -0.778 62.057 63.200 -0.609 0.000 0.876 469 S HN 1.716 nan 8.310 nan 0.000 0.448 470 A N 2.220 124.836 122.820 -0.341 0.000 1.902 470 A HA -0.056 4.265 4.320 0.002 0.000 0.217 470 A C 2.533 179.946 177.584 -0.285 0.000 1.181 470 A CA 2.235 54.121 52.037 -0.251 0.000 0.623 470 A CB -1.546 17.320 19.000 -0.222 0.000 0.818 470 A HN 0.773 nan 8.150 nan 0.000 0.443 471 T N -2.289 112.004 114.554 -0.436 0.000 2.978 471 T HA -0.025 4.326 4.350 0.002 0.000 0.262 471 T C 1.470 175.905 174.700 -0.441 0.000 1.063 471 T CA 1.021 62.696 62.100 -0.708 0.000 1.140 471 T CB -0.366 67.617 68.868 -1.475 0.000 0.886 471 T HN 0.328 nan 8.240 nan 0.000 0.470 472 N N 1.965 120.536 118.700 -0.216 0.000 2.512 472 N HA -0.013 4.728 4.740 0.002 0.000 0.183 472 N C 1.634 177.202 175.510 0.097 0.000 1.073 472 N CA 1.334 54.438 53.050 0.091 0.000 0.911 472 N CB -0.298 38.290 38.487 0.168 0.000 0.964 472 N HN 0.756 nan 8.380 nan 0.000 0.447 473 T N -3.392 111.163 114.554 0.003 0.000 3.145 473 T HA 0.120 4.471 4.350 0.002 0.000 0.255 473 T C 0.334 175.048 174.700 0.023 0.000 1.039 473 T CA -0.514 61.600 62.100 0.024 0.000 0.928 473 T CB -0.070 68.795 68.868 -0.005 0.000 1.029 473 T HN -0.059 nan 8.240 nan 0.000 0.554 474 N N 1.298 120.016 118.700 0.031 0.000 2.457 474 N HA 0.158 4.900 4.740 0.002 0.000 0.250 474 N C 0.661 176.236 175.510 0.109 0.000 0.982 474 N CA -0.070 53.010 53.050 0.049 0.000 0.941 474 N CB 1.676 40.174 38.487 0.018 0.000 1.120 474 N HN 0.046 nan 8.380 nan 0.000 0.505 475 T N 2.476 117.073 114.554 0.072 0.000 2.720 475 T HA -0.139 4.213 4.350 0.002 0.000 0.268 475 T C 0.742 175.476 174.700 0.056 0.000 1.037 475 T CA 1.329 63.469 62.100 0.066 0.000 1.144 475 T CB -0.018 68.874 68.868 0.041 0.000 0.864 475 T HN 0.525 nan 8.240 nan 0.000 0.444 476 D N 0.323 120.751 120.400 0.047 0.000 2.117 476 D HA -0.035 4.606 4.640 0.002 0.000 0.197 476 D C 1.623 177.931 176.300 0.014 0.000 0.987 476 D CA 0.609 54.621 54.000 0.020 0.000 0.829 476 D CB -0.475 40.334 40.800 0.015 0.000 0.961 476 D HN 0.348 nan 8.370 nan 0.000 0.460 477 F N 1.126 121.027 119.950 -0.082 0.000 2.102 477 F HA -0.132 4.396 4.527 0.003 0.000 0.298 477 F C 2.108 177.801 175.800 -0.178 0.000 1.105 477 F CA 1.220 59.141 58.000 -0.131 0.000 1.239 477 F CB -0.237 38.689 39.000 -0.123 0.000 0.991 477 F HN -0.114 nan 8.300 nan 0.000 0.474 478 I N 0.170 120.742 120.570 0.004 0.000 2.286 478 I HA -0.320 3.852 4.170 0.002 0.000 0.248 478 I C 2.635 178.660 176.117 -0.153 0.000 1.115 478 I CA 1.145 62.407 61.300 -0.064 0.000 1.392 478 I CB -0.863 37.246 38.000 0.182 0.000 1.065 478 I HN 0.276 nan 8.210 nan 0.000 0.418 479 A N -0.053 122.705 122.820 -0.104 0.000 1.873 479 A HA -0.136 4.186 4.320 0.002 0.000 0.215 479 A C 1.561 179.043 177.584 -0.170 0.000 1.186 479 A CA 0.822 52.802 52.037 -0.095 0.000 0.616 479 A CB -0.504 18.463 19.000 -0.055 0.000 0.823 479 A HN 0.388 nan 8.150 nan 0.000 0.442 483 G N 0.409 109.259 108.800 0.083 0.000 2.258 483 G HA2 -0.246 3.716 3.960 0.002 0.000 0.233 483 G HA3 -0.246 3.716 3.960 0.002 0.000 0.233 483 G C -0.163 174.777 174.900 0.067 0.000 1.006 483 G CA 0.136 45.267 45.100 0.051 0.000 0.620 483 G HN 0.782 nan 8.290 nan 0.000 0.511 484 V N 2.361 122.361 119.914 0.143 0.000 2.585 484 V HA 0.344 4.465 4.120 0.002 0.000 0.296 484 V C 0.703 176.990 176.094 0.321 0.000 1.035 484 V CA 0.590 63.013 62.300 0.204 0.000 1.084 484 V CB 1.298 33.261 31.823 0.233 0.000 0.953 484 V HN 0.512 nan 8.190 nan 0.000 0.483 485 Q N 4.474 124.403 119.800 0.214 0.000 2.274 485 Q HA 0.735 5.077 4.340 0.002 0.000 0.260 485 Q C -0.917 175.471 176.000 0.647 0.000 0.974 485 Q CA -0.428 55.559 55.803 0.306 0.000 0.876 485 Q CB 2.463 31.261 28.738 0.100 0.000 1.297 485 Q HN 0.736 nan 8.270 nan 0.000 0.446 486 F N -1.898 118.350 119.950 0.498 0.000 2.645 486 F HA 0.660 5.188 4.527 0.002 0.000 0.310 486 F C -0.633 175.073 175.800 -0.156 0.000 1.102 486 F CA -1.229 56.959 58.000 0.313 0.000 0.952 486 F CB 1.067 40.213 39.000 0.244 0.000 1.326 486 F HN 0.420 nan 8.300 nan 0.000 0.456 487 S N 1.079 116.490 115.700 -0.482 0.000 2.554 487 S HA 0.711 5.182 4.470 0.002 0.000 0.278 487 S C -1.215 173.382 174.600 -0.005 0.000 1.242 487 S CA -0.297 57.418 58.200 -0.808 0.000 1.051 487 S CB 1.761 64.418 63.200 -0.905 0.000 0.986 487 S HN 0.848 nan 8.310 nan 0.000 0.502 488 D N -0.307 120.148 120.400 0.092 0.000 2.692 488 D HA 0.342 4.984 4.640 0.002 0.000 0.303 488 D C -0.530 175.962 176.300 0.319 0.000 1.278 488 D CA -0.782 53.399 54.000 0.302 0.000 0.852 488 D CB 1.415 42.432 40.800 0.361 0.000 1.375 488 D HN 0.706 nan 8.370 nan 0.000 0.453 489 I N -0.976 119.797 120.570 0.337 0.000 2.720 489 I HA 0.365 4.536 4.170 0.002 0.000 0.287 489 I C -1.559 174.724 176.117 0.277 0.000 1.090 489 I CA -1.312 60.123 61.300 0.226 0.000 1.384 489 I CB 1.044 39.115 38.000 0.118 0.000 1.420 489 I HN 0.130 nan 8.210 nan 0.000 0.575 490 P HA -0.160 nan 4.420 nan 0.000 0.226 490 P C 1.515 178.918 177.300 0.172 0.000 1.153 490 P CA 0.992 64.202 63.100 0.184 0.000 0.777 490 P CB -0.095 31.670 31.700 0.108 0.000 0.794 491 F N 0.692 120.605 119.950 -0.061 0.000 2.184 491 F HA -0.165 4.364 4.527 0.002 0.000 0.301 491 F C 1.632 177.347 175.800 -0.141 0.000 1.076 491 F CA 1.522 59.431 58.000 -0.153 0.000 1.295 491 F CB -0.874 37.934 39.000 -0.319 0.000 1.026 491 F HN -0.223 nan 8.300 nan 0.000 0.494 492 F N -0.140 119.877 119.950 0.113 0.000 2.797 492 F HA 0.058 4.586 4.527 0.002 0.000 0.302 492 F C 1.913 177.650 175.800 -0.105 0.000 1.130 492 F CA -0.107 57.825 58.000 -0.114 0.000 1.387 492 F CB -0.330 38.537 39.000 -0.221 0.000 1.107 492 F HN -0.161 nan 8.300 nan 0.000 0.577 493 K N -0.004 120.491 120.400 0.157 0.000 2.057 493 K HA -0.108 4.214 4.320 0.002 0.000 0.207 493 K C -0.199 176.382 176.600 -0.032 0.000 1.049 493 K CA 1.044 57.409 56.287 0.129 0.000 0.931 493 K CB -0.006 32.530 32.500 0.060 0.000 0.714 493 K HN 0.070 nan 8.250 nan 0.000 0.440 494 D N -0.007 120.298 120.400 -0.159 0.000 2.469 494 D HA 0.058 4.700 4.640 0.002 0.000 0.251 494 D C -0.056 175.986 176.300 -0.429 0.000 1.173 494 D CA -0.036 53.835 54.000 -0.215 0.000 0.882 494 D CB 1.877 42.590 40.800 -0.145 0.000 1.129 494 D HN 0.122 nan 8.370 nan 0.000 0.549 495 T N -1.494 112.763 114.554 -0.495 0.000 3.129 495 T HA 0.087 4.438 4.350 0.002 0.000 0.267 495 T C 0.829 175.305 174.700 -0.373 0.000 1.018 495 T CA -0.291 61.255 62.100 -0.924 0.000 0.903 495 T CB 0.162 68.483 68.868 -0.912 0.000 1.067 495 T HN -0.031 nan 8.240 nan 0.000 0.549 496 N N 2.368 120.956 118.700 -0.186 0.000 2.415 496 N HA 0.064 4.806 4.740 0.002 0.000 0.176 496 N C 1.001 176.515 175.510 0.006 0.000 1.042 496 N CA 0.400 53.417 53.050 -0.054 0.000 0.902 496 N CB 0.240 38.698 38.487 -0.047 0.000 0.986 496 N HN 0.686 nan 8.380 nan 0.000 0.447 497 S N 0.957 116.665 115.700 0.012 0.000 2.579 497 S HA 0.211 4.682 4.470 0.002 0.000 0.275 497 S C -1.693 172.957 174.600 0.083 0.000 1.345 497 S CA -0.992 57.235 58.200 0.045 0.000 1.031 497 S CB 1.582 64.808 63.200 0.042 0.000 0.892 497 S HN -0.109 nan 8.310 nan 0.000 0.529 498 P HA -0.101 nan 4.420 nan 0.000 0.218 498 P C 1.220 178.556 177.300 0.060 0.000 1.148 498 P CA 1.203 64.335 63.100 0.055 0.000 0.822 498 P CB 0.009 31.731 31.700 0.037 0.000 0.784 499 Q N -2.052 117.791 119.800 0.072 0.000 2.079 499 Q HA -0.164 4.177 4.340 0.002 0.000 0.200 499 Q C 2.112 178.154 176.000 0.071 0.000 0.974 499 Q CA 1.315 57.160 55.803 0.069 0.000 0.840 499 Q CB -1.201 27.593 28.738 0.094 0.000 0.898 499 Q HN 0.308 nan 8.270 nan 0.000 0.430 500 Y N 1.308 121.606 120.300 -0.004 0.000 2.145 500 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 500 Y C 2.073 177.980 175.900 0.011 0.000 1.145 500 Y CA 1.780 59.870 58.100 -0.017 0.000 1.148 500 Y CB 0.029 38.425 38.460 -0.107 0.000 0.981 500 Y HN 0.112 nan 8.280 nan 0.000 0.507 501 Q N 0.109 120.005 119.800 0.160 0.000 2.135 501 Q HA -0.262 4.080 4.340 0.002 0.000 0.204 501 Q C 2.286 178.269 176.000 -0.029 0.000 0.981 501 Q CA 1.936 57.790 55.803 0.086 0.000 0.856 501 Q CB -0.224 28.578 28.738 0.108 0.000 0.902 501 Q HN 0.454 nan 8.270 nan 0.000 0.425 502 K N 0.614 120.993 120.400 -0.035 0.000 2.057 502 K HA -0.172 4.149 4.320 0.002 0.000 0.206 502 K C 2.056 178.588 176.600 -0.115 0.000 1.050 502 K CA 0.771 57.026 56.287 -0.054 0.000 0.935 502 K CB -0.070 32.411 32.500 -0.032 0.000 0.715 502 K HN 0.086 nan 8.250 nan 0.000 0.439 503 L N 0.915 122.023 121.223 -0.192 0.000 2.046 503 L HA -0.071 4.270 4.340 0.002 0.000 0.208 503 L C 2.171 178.891 176.870 -0.250 0.000 1.077 503 L CA 2.016 56.684 54.840 -0.286 0.000 0.747 503 L CB -0.635 41.176 42.059 -0.413 0.000 0.896 503 L HN 0.207 nan 8.230 nan 0.000 0.432 504 A N -0.637 121.997 122.820 -0.309 0.000 1.933 504 A HA -0.270 4.052 4.320 0.002 0.000 0.218 504 A C 2.462 180.001 177.584 -0.075 0.000 1.175 504 A CA 2.024 53.950 52.037 -0.186 0.000 0.628 504 A CB -0.610 18.292 19.000 -0.164 0.000 0.814 504 A HN 0.511 nan 8.150 nan 0.000 0.444 505 K N 0.251 120.610 120.400 -0.067 0.000 2.057 505 K HA -0.136 4.185 4.320 0.002 0.000 0.206 505 K C 2.309 178.885 176.600 -0.040 0.000 1.050 505 K CA 1.661 57.927 56.287 -0.035 0.000 0.935 505 K CB -0.184 32.301 32.500 -0.025 0.000 0.715 505 K HN 0.619 nan 8.250 nan 0.000 0.439 506 S N -0.281 115.384 115.700 -0.059 0.000 2.423 506 S HA -0.114 4.357 4.470 0.002 0.000 0.231 506 S C 1.758 176.334 174.600 -0.039 0.000 1.014 506 S CA 1.494 59.664 58.200 -0.050 0.000 0.965 506 S CB -0.577 62.583 63.200 -0.066 0.000 0.785 506 S HN 0.468 nan 8.310 nan 0.000 0.495 507 T N -2.743 111.784 114.554 -0.045 0.000 3.122 507 T HA 0.515 4.866 4.350 0.002 0.000 0.250 507 T C 1.429 176.125 174.700 -0.008 0.000 1.067 507 T CA 0.317 62.406 62.100 -0.018 0.000 0.966 507 T CB -0.248 68.617 68.868 -0.006 0.000 1.002 507 T HN 1.074 nan 8.240 nan 0.000 0.542 508 G N 1.093 109.884 108.800 -0.015 0.000 2.203 508 G HA2 0.035 3.996 3.960 0.002 0.000 0.263 508 G HA3 0.035 3.996 3.960 0.002 0.000 0.263 508 G C 1.116 176.009 174.900 -0.012 0.000 1.012 508 G CA 0.369 45.461 45.100 -0.015 0.000 0.749 508 G HN 1.789 nan 8.290 nan 0.000 0.512 509 G N -1.379 107.427 108.800 0.009 0.000 2.159 509 G HA2 -0.256 3.705 3.960 0.002 0.000 0.256 509 G HA3 -0.256 3.705 3.960 0.002 0.000 0.256 509 G C 0.095 175.022 174.900 0.044 0.000 0.977 509 G CA 0.800 45.926 45.100 0.043 0.000 0.652 509 G HN 1.035 nan 8.290 nan 0.000 0.531 510 E N 0.330 120.549 120.200 0.032 0.000 2.180 510 E HA 0.346 4.698 4.350 0.002 0.000 0.283 510 E C 0.862 177.573 176.600 0.186 0.000 1.061 510 E CA -0.827 55.579 56.400 0.010 0.000 0.861 510 E CB 0.303 30.003 29.700 0.001 0.000 1.056 510 E HN 0.323 nan 8.360 nan 0.000 0.407 511 Y N 1.893 122.218 120.300 0.042 0.000 2.224 511 Y HA -0.226 4.325 4.550 0.002 0.000 0.289 511 Y C 2.006 178.021 175.900 0.191 0.000 1.146 511 Y CA 0.983 59.158 58.100 0.125 0.000 1.182 511 Y CB -0.484 37.939 38.460 -0.061 0.000 0.983 511 Y HN 0.575 nan 8.280 nan 0.000 0.524 512 Q N -0.031 119.916 119.800 0.244 0.000 2.135 512 Q HA -0.116 4.226 4.340 0.002 0.000 0.204 512 Q C 0.860 176.955 176.000 0.159 0.000 0.981 512 Q CA 0.709 56.618 55.803 0.177 0.000 0.856 512 Q CB -0.211 28.584 28.738 0.095 0.000 0.902 512 Q HN 0.368 nan 8.270 nan 0.000 0.425 516 L N 0.658 121.928 121.223 0.079 0.000 2.093 516 L HA -0.110 4.232 4.340 0.002 0.000 0.208 516 L C 2.284 179.187 176.870 0.054 0.000 1.085 516 L CA 1.772 56.646 54.840 0.056 0.000 0.755 516 L CB -0.420 41.677 42.059 0.064 0.000 0.904 516 L HN 0.184 nan 8.230 nan 0.000 0.435 517 Y N 1.015 121.278 120.300 -0.061 0.000 2.097 517 Y HA -0.194 4.358 4.550 0.002 0.000 0.282 517 Y C 1.858 177.671 175.900 -0.145 0.000 1.152 517 Y CA 0.742 58.784 58.100 -0.096 0.000 1.136 517 Y CB -0.378 38.000 38.460 -0.137 0.000 0.975 517 Y HN 0.137 nan 8.280 nan 0.000 0.498 521 A N 1.353 124.133 122.820 -0.066 0.000 1.883 521 A HA 0.003 4.325 4.320 0.002 0.000 0.217 521 A C 1.852 179.493 177.584 0.095 0.000 1.186 521 A CA 2.569 54.574 52.037 -0.052 0.000 0.624 521 A CB -0.544 18.352 19.000 -0.173 0.000 0.822 521 A HN 0.259 nan 8.150 nan 0.000 0.444 522 D N -0.311 120.149 120.400 0.100 0.000 2.219 522 D HA 0.065 4.706 4.640 0.002 0.000 0.205 522 D C 2.120 178.449 176.300 0.049 0.000 0.970 522 D CA 1.161 55.195 54.000 0.057 0.000 0.851 522 D CB -0.295 40.525 40.800 0.034 0.000 0.943 522 D HN 0.429 nan 8.370 nan 0.000 0.488 523 A N 0.576 123.549 122.820 0.255 0.000 1.933 523 A HA -0.170 4.152 4.320 0.002 0.000 0.218 523 A C 2.099 179.887 177.584 0.339 0.000 1.175 523 A CA 0.968 53.200 52.037 0.325 0.000 0.628 523 A CB -1.077 18.210 19.000 0.479 0.000 0.814 523 A HN 0.477 nan 8.150 nan 0.000 0.444 524 W N 0.388 121.765 121.300 0.129 0.000 2.355 524 W HA -0.188 4.473 4.660 0.002 0.000 0.309 524 W C 1.702 178.183 176.519 -0.063 0.000 1.206 524 W CA 1.719 58.981 57.345 -0.138 0.000 1.284 524 W CB -0.418 28.750 29.460 -0.486 0.000 1.145 524 W HN 0.344 nan 8.180 nan 0.000 0.502 525 L N 1.537 122.722 121.223 -0.063 0.000 1.990 525 L HA -0.241 4.100 4.340 0.002 0.000 0.213 525 L C 2.564 179.335 176.870 -0.164 0.000 1.072 525 L CA 2.143 56.904 54.840 -0.131 0.000 0.755 525 L CB -1.254 40.788 42.059 -0.029 0.000 0.889 525 L HN -0.010 nan 8.230 nan 0.000 0.432 526 L N -1.347 119.807 121.223 -0.115 0.000 2.056 526 L HA -0.199 4.142 4.340 0.002 0.000 0.207 526 L C 2.459 179.314 176.870 -0.026 0.000 1.078 526 L CA 1.084 55.874 54.840 -0.084 0.000 0.749 526 L CB -0.512 41.466 42.059 -0.135 0.000 0.901 526 L HN 0.325 nan 8.230 nan 0.000 0.433 527 I N 0.060 120.607 120.570 -0.039 0.000 2.394 527 I HA -0.256 3.915 4.170 0.002 0.000 0.251 527 I C 2.136 178.180 176.117 -0.121 0.000 1.136 527 I CA 1.488 62.787 61.300 -0.002 0.000 1.425 527 I CB -0.453 37.550 38.000 0.004 0.000 1.079 527 I HN 0.258 nan 8.210 nan 0.000 0.425 528 N N 0.182 118.690 118.700 -0.320 0.000 2.459 528 N HA -0.074 4.668 4.740 0.002 0.000 0.181 528 N C 0.647 176.074 175.510 -0.138 0.000 1.046 528 N CA 0.650 53.511 53.050 -0.315 0.000 0.904 528 N CB 0.077 38.250 38.487 -0.523 0.000 0.964 528 N HN 0.473 nan 8.380 nan 0.000 0.444 529 Q N -0.439 119.315 119.800 -0.077 0.000 2.189 529 Q HA 0.122 4.464 4.340 0.002 0.000 0.221 529 Q C 0.872 176.844 176.000 -0.045 0.000 0.848 529 Q CA -0.414 55.371 55.803 -0.030 0.000 1.007 529 Q CB -0.419 28.350 28.738 0.053 0.000 1.116 529 Q HN 0.290 nan 8.270 nan 0.000 0.481 530 F N 2.381 122.247 119.950 -0.140 0.000 2.065 530 F HA -0.265 4.264 4.527 0.003 0.000 0.298 530 F C 1.544 177.252 175.800 -0.152 0.000 1.112 530 F CA 1.699 59.621 58.000 -0.130 0.000 1.212 530 F CB 0.208 39.143 39.000 -0.108 0.000 0.975 530 F HN 0.181 nan 8.300 nan 0.000 0.476 531 N N 0.464 119.197 118.700 0.056 0.000 2.188 531 N HA -0.155 4.586 4.740 0.002 0.000 0.184 531 N C 1.641 177.013 175.510 -0.230 0.000 1.018 531 N CA 1.562 54.581 53.050 -0.052 0.000 0.858 531 N CB -0.455 38.031 38.487 -0.002 0.000 0.989 531 N HN 0.384 nan 8.380 nan 0.000 0.426 532 E N 0.711 120.718 120.200 -0.322 0.000 2.106 532 E HA -0.085 4.267 4.350 0.002 0.000 0.192 532 E C 1.856 177.916 176.600 -0.900 0.000 0.984 532 E CA 0.274 56.302 56.400 -0.621 0.000 0.806 532 E CB -0.296 28.949 29.700 -0.758 0.000 0.750 532 E HN 0.153 nan 8.360 nan 0.000 0.458 533 L N 0.810 121.615 121.223 -0.696 0.000 2.083 533 L HA -0.141 4.200 4.340 0.002 0.000 0.209 533 L C 1.878 178.534 176.870 -0.357 0.000 1.083 533 L CA 1.774 56.336 54.840 -0.464 0.000 0.752 533 L CB -0.045 41.821 42.059 -0.321 0.000 0.899 533 L HN -0.035 nan 8.230 nan 0.000 0.433 534 R N -1.346 118.919 120.500 -0.393 0.000 2.119 534 R HA -0.044 4.297 4.340 0.002 0.000 0.222 534 R C 2.046 178.228 176.300 -0.197 0.000 1.088 534 R CA 1.408 57.334 56.100 -0.290 0.000 0.984 534 R CB -0.120 29.998 30.300 -0.303 0.000 0.884 534 R HN 0.530 nan 8.270 nan 0.000 0.447 535 Q N -0.339 119.331 119.800 -0.216 0.000 2.392 535 Q HA 0.137 4.478 4.340 0.002 0.000 0.219 535 Q C -0.196 175.728 176.000 -0.126 0.000 0.895 535 Q CA 0.126 55.841 55.803 -0.147 0.000 0.929 535 Q CB 1.241 29.899 28.738 -0.133 0.000 1.077 535 Q HN -0.008 nan 8.270 nan 0.000 0.532 536 V N 3.910 123.720 119.914 -0.174 0.000 2.348 536 V HA 0.238 4.359 4.120 0.002 0.000 0.270 536 V C -2.255 173.846 176.094 0.012 0.000 1.037 536 V CA -1.860 60.401 62.300 -0.065 0.000 0.872 536 V CB 0.648 32.458 31.823 -0.022 0.000 1.002 536 V HN 0.062 nan 8.190 nan 0.000 0.464 537 P HA 0.217 nan 4.420 nan 0.000 0.268 537 P C 1.003 178.336 177.300 0.055 0.000 1.205 537 P CA 0.827 63.941 63.100 0.024 0.000 0.771 537 P CB 0.673 32.378 31.700 0.007 0.000 0.858 538 G N 1.179 110.010 108.800 0.051 0.000 2.168 538 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 538 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 538 G C 0.019 174.962 174.900 0.071 0.000 0.997 538 G CA -0.187 44.940 45.100 0.045 0.000 0.708 538 G HN 0.564 nan 8.290 nan 0.000 0.520 539 Y N 1.363 121.643 120.300 -0.033 0.000 2.712 539 Y HA 0.427 4.978 4.550 0.002 0.000 0.333 539 Y C 1.080 176.959 175.900 -0.035 0.000 1.225 539 Y CA 0.437 58.514 58.100 -0.038 0.000 1.499 539 Y CB 0.400 38.829 38.460 -0.052 0.000 1.288 539 Y HN 0.359 nan 8.280 nan 0.000 0.575 540 R N 5.644 125.911 120.500 -0.389 0.000 2.725 540 R HA 0.631 4.972 4.340 0.002 0.000 0.277 540 R C -1.771 174.285 176.300 -0.407 0.000 0.987 540 R CA -1.043 54.897 56.100 -0.267 0.000 0.901 540 R CB 1.858 32.068 30.300 -0.149 0.000 1.207 540 R HN 0.622 nan 8.270 nan 0.000 0.463 541 L N 0.847 121.940 121.223 -0.216 0.000 2.385 541 L HA 0.378 4.719 4.340 0.002 0.000 0.273 541 L C -0.152 176.667 176.870 -0.086 0.000 0.990 541 L CA -0.726 54.016 54.840 -0.165 0.000 0.821 541 L CB 2.317 44.315 42.059 -0.102 0.000 1.279 541 L HN 0.525 nan 8.230 nan 0.000 0.412 542 S N 1.531 117.191 115.700 -0.066 0.000 2.430 542 S HA 0.577 5.048 4.470 0.002 0.000 0.282 542 S C 0.132 174.730 174.600 -0.003 0.000 1.186 542 S CA -0.329 57.856 58.200 -0.024 0.000 1.060 542 S CB 0.109 63.299 63.200 -0.017 0.000 0.966 542 S HN 0.740 nan 8.310 nan 0.000 0.501 543 G N 3.400 112.209 108.800 0.014 0.000 2.644 543 G HA2 0.490 4.452 3.960 0.002 0.000 0.307 543 G HA3 0.490 4.452 3.960 0.002 0.000 0.307 543 G C 0.630 175.571 174.900 0.068 0.000 1.250 543 G CA -0.851 44.267 45.100 0.031 0.000 0.996 543 G HN 0.689 nan 8.290 nan 0.000 0.489 544 L N -0.089 121.182 121.223 0.080 0.000 2.275 544 L HA 0.006 4.348 4.340 0.002 0.000 0.215 544 L C 2.629 179.557 176.870 0.097 0.000 1.119 544 L CA 1.698 56.607 54.840 0.116 0.000 0.790 544 L CB -0.249 41.850 42.059 0.067 0.000 0.919 544 L HN 0.706 nan 8.230 nan 0.000 0.443 545 T N -3.513 111.100 114.554 0.097 0.000 3.105 545 T HA 0.508 4.859 4.350 0.002 0.000 0.253 545 T C 0.623 175.402 174.700 0.133 0.000 1.047 545 T CA 0.166 62.340 62.100 0.124 0.000 0.944 545 T CB 0.664 69.648 68.868 0.194 0.000 1.016 545 T HN 0.391 nan 8.240 nan 0.000 0.544 546 G N 1.195 110.060 108.800 0.107 0.000 2.369 546 G HA2 0.266 4.227 3.960 0.002 0.000 0.307 546 G HA3 0.266 4.227 3.960 0.002 0.000 0.307 546 G C -1.588 173.350 174.900 0.063 0.000 1.327 546 G CA -1.050 44.106 45.100 0.092 0.000 0.963 546 G HN 0.220 nan 8.290 nan 0.000 0.590 547 I N 1.369 121.970 120.570 0.052 0.000 2.436 547 I HA 0.288 4.459 4.170 0.002 0.000 0.289 547 I C 0.613 176.746 176.117 0.027 0.000 1.083 547 I CA -0.034 61.281 61.300 0.024 0.000 1.372 547 I CB 0.126 38.137 38.000 0.017 0.000 1.408 547 I HN 0.320 nan 8.210 nan 0.000 0.516 548 L N 7.068 128.293 121.223 0.003 0.000 2.289 548 L HA 0.510 4.851 4.340 0.002 0.000 0.285 548 L C 0.495 177.368 176.870 0.004 0.000 1.049 548 L CA -0.185 54.658 54.840 0.005 0.000 0.804 548 L CB 1.330 43.361 42.059 -0.047 0.000 1.195 548 L HN 0.734 nan 8.230 nan 0.000 0.428 549 S N 1.611 117.330 115.700 0.031 0.000 2.685 549 S HA 0.912 5.383 4.470 0.002 0.000 0.282 549 S C -0.955 173.675 174.600 0.049 0.000 1.159 549 S CA -0.800 57.426 58.200 0.043 0.000 0.833 549 S CB 2.117 65.337 63.200 0.033 0.000 1.151 549 S HN 0.714 nan 8.310 nan 0.000 0.485 550 A N 1.270 124.117 122.820 0.045 0.000 2.343 550 A HA 0.715 5.036 4.320 0.002 0.000 0.316 550 A C -0.344 177.255 177.584 0.025 0.000 1.104 550 A CA -0.635 51.419 52.037 0.027 0.000 0.768 550 A CB 0.639 19.629 19.000 -0.018 0.000 1.213 550 A HN 0.951 nan 8.150 nan 0.000 0.456 551 D N 0.926 121.348 120.400 0.036 0.000 2.440 551 D HA 0.215 4.856 4.640 0.002 0.000 0.269 551 D C 1.382 177.695 176.300 0.021 0.000 1.249 551 D CA 0.507 54.523 54.000 0.027 0.000 1.055 551 D CB -0.262 40.557 40.800 0.032 0.000 1.104 551 D HN 0.437 nan 8.370 nan 0.000 0.561 552 T N -2.603 111.961 114.554 0.017 0.000 2.915 552 T HA -0.119 4.232 4.350 0.002 0.000 0.269 552 T C 0.940 175.656 174.700 0.026 0.000 1.071 552 T CA 0.738 62.845 62.100 0.012 0.000 1.132 552 T CB -0.435 68.437 68.868 0.008 0.000 0.878 552 T HN 0.338 nan 8.240 nan 0.000 0.479 553 N N 0.228 118.959 118.700 0.052 0.000 2.314 553 N HA 0.133 4.874 4.740 0.002 0.000 0.200 553 N C 0.557 176.158 175.510 0.152 0.000 1.135 553 N CA 0.037 53.147 53.050 0.100 0.000 0.835 553 N CB -0.484 38.068 38.487 0.108 0.000 0.989 553 N HN 0.490 nan 8.380 nan 0.000 0.478 554 c N 1.330 119.976 118.600 0.077 0.000 4.365 554 c HA -0.239 4.332 4.570 0.002 0.000 0.299 554 c C 0.378 174.569 174.090 0.169 0.000 1.409 554 c CA -0.300 56.051 56.329 0.037 0.000 2.007 554 c CB -2.666 39.796 42.510 -0.080 0.000 1.264 554 c HN 0.500 nan 8.230 nan 0.000 0.777 555 N N -0.168 118.661 118.700 0.216 0.000 2.444 555 N HA 0.496 5.238 4.740 0.002 0.000 0.271 555 N C -0.240 175.364 175.510 0.157 0.000 1.069 555 N CA -0.106 53.090 53.050 0.243 0.000 0.965 555 N CB 1.055 39.626 38.487 0.139 0.000 1.092 555 N HN 0.276 nan 8.380 nan 0.000 0.476 556 V N 3.547 123.576 119.914 0.192 0.000 2.455 556 V HA 0.159 4.280 4.120 0.002 0.000 0.273 556 V C 0.473 176.671 176.094 0.173 0.000 1.045 556 V CA -0.193 62.204 62.300 0.160 0.000 0.976 556 V CB 0.379 32.315 31.823 0.188 0.000 0.993 556 V HN 0.683 nan 8.190 nan 0.000 0.475 557 E N 4.744 125.016 120.200 0.120 0.000 2.232 557 E HA 0.644 4.995 4.350 0.002 0.000 0.265 557 E C -0.667 176.003 176.600 0.117 0.000 1.001 557 E CA -0.923 55.546 56.400 0.114 0.000 0.870 557 E CB 1.824 31.572 29.700 0.079 0.000 1.175 557 E HN 0.532 nan 8.360 nan 0.000 0.407 558 R N 1.515 122.088 120.500 0.121 0.000 2.502 558 R HA 0.312 4.654 4.340 0.002 0.000 0.300 558 R C -0.919 175.445 176.300 0.107 0.000 0.984 558 R CA -0.720 55.452 56.100 0.120 0.000 0.882 558 R CB 1.460 31.850 30.300 0.151 0.000 1.180 558 R HN 0.464 nan 8.270 nan 0.000 0.444 562 W N 1.899 123.007 121.300 -0.321 0.000 2.520 562 W HA 0.754 5.415 4.660 0.003 0.000 0.323 562 W C -0.797 175.326 176.519 -0.660 0.000 1.062 562 W CA -0.398 56.765 57.345 -0.303 0.000 1.215 562 W CB 0.918 30.312 29.460 -0.111 0.000 1.340 562 W HN 0.584 nan 8.180 nan 0.000 0.516 563 Y N 0.954 121.032 120.300 -0.370 0.000 2.570 563 Y HA 0.522 5.074 4.550 0.002 0.000 0.345 563 Y C -0.159 175.440 175.900 -0.501 0.000 1.014 563 Y CA -1.349 56.406 58.100 -0.574 0.000 1.063 563 Y CB 2.286 40.112 38.460 -1.057 0.000 1.272 563 Y HN 0.322 nan 8.280 nan 0.000 0.477 564 Q N 0.711 120.430 119.800 -0.136 0.000 2.345 564 Q HA 0.403 4.744 4.340 0.002 0.000 0.275 564 Q C -2.056 173.938 176.000 -0.010 0.000 1.063 564 Q CA -0.882 54.915 55.803 -0.010 0.000 0.819 564 Q CB 1.621 30.378 28.738 0.031 0.000 1.356 564 Q HN 0.713 nan 8.270 nan 0.000 0.418 565 Y N 1.995 122.415 120.300 0.200 0.000 2.436 565 Y HA 0.167 4.718 4.550 0.002 0.000 0.336 565 Y C 0.101 176.044 175.900 0.072 0.000 1.049 565 Y CA 0.307 58.492 58.100 0.142 0.000 1.294 565 Y CB 0.813 39.335 38.460 0.102 0.000 1.179 565 Y HN 0.454 nan 8.280 nan 0.000 0.520 566 Q N 3.613 123.518 119.800 0.175 0.000 2.295 566 Q HA 0.211 4.553 4.340 0.002 0.000 0.259 566 Q C -1.291 174.759 176.000 0.083 0.000 0.966 566 Q CA -0.659 55.205 55.803 0.102 0.000 0.763 566 Q CB 0.882 29.658 28.738 0.064 0.000 1.283 566 Q HN 0.747 nan 8.270 nan 0.000 0.445 567 D N 3.568 124.008 120.400 0.067 0.000 2.686 567 D HA -0.220 4.422 4.640 0.002 0.000 0.235 567 D C 0.691 177.025 176.300 0.058 0.000 1.160 567 D CA 1.910 55.939 54.000 0.048 0.000 0.645 567 D CB -1.207 39.614 40.800 0.035 0.000 1.039 567 D HN 1.120 nan 8.370 nan 0.000 0.423 568 G N -1.865 106.983 108.800 0.080 0.000 2.175 568 G HA2 0.006 3.967 3.960 0.002 0.000 0.244 568 G HA3 0.006 3.967 3.960 0.002 0.000 0.244 568 G C 0.315 175.281 174.900 0.109 0.000 0.982 568 G CA 0.513 45.664 45.100 0.086 0.000 0.641 568 G HN 1.307 nan 8.290 nan 0.000 0.527 569 A N -0.612 122.277 122.820 0.116 0.000 2.469 569 A HA 0.867 5.189 4.320 0.002 0.000 0.299 569 A C -0.427 177.223 177.584 0.110 0.000 1.098 569 A CA -0.719 51.381 52.037 0.105 0.000 0.737 569 A CB 1.238 20.277 19.000 0.065 0.000 1.312 569 A HN 0.695 nan 8.150 nan 0.000 0.414 570 I N 1.717 122.329 120.570 0.069 0.000 2.321 570 I HA 0.470 4.642 4.170 0.002 0.000 0.291 570 I C -0.379 175.754 176.117 0.026 0.000 0.998 570 I CA -0.731 60.564 61.300 -0.008 0.000 1.227 570 I CB 1.473 39.436 38.000 -0.061 0.000 1.368 570 I HN 0.512 nan 8.210 nan 0.000 0.466 571 V N 4.561 124.495 119.914 0.033 0.000 2.735 571 V HA 0.669 4.790 4.120 0.002 0.000 0.310 571 V C -2.831 173.292 176.094 0.048 0.000 1.061 571 V CA -2.680 59.649 62.300 0.049 0.000 0.913 571 V CB 1.672 33.509 31.823 0.023 0.000 1.005 571 V HN 0.410 nan 8.190 nan 0.000 0.428 572 P HA 0.237 nan 4.420 nan 0.000 0.271 572 P C -0.262 176.963 177.300 -0.125 0.000 1.216 572 P CA -0.005 62.992 63.100 -0.172 0.000 0.776 572 P CB 0.794 32.392 31.700 -0.170 0.000 0.881 573 V N 4.232 124.056 119.914 -0.149 0.000 2.614 573 V HA 0.056 4.178 4.120 0.002 0.000 0.291 573 V C 0.903 176.967 176.094 -0.051 0.000 1.049 573 V CA 0.038 62.304 62.300 -0.057 0.000 1.038 573 V CB 1.042 32.868 31.823 0.005 0.000 0.980 573 V HN 0.281 nan 8.190 nan 0.000 0.481 574 V N 0.000 119.894 119.914 -0.033 0.000 2.409 574 V HA 0.000 4.121 4.120 0.002 0.000 0.244 574 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 574 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 574 V HN 0.000 nan 8.190 nan 0.000 0.556