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 2xsw_1_B DATA FIRST_RESID 282 DATA SEQUENCE GALLGADELA RYFPDRNVAL FVATWNMQGQ KELPPSLDEF LLPAEADYAQ DATA SEQUENCE DLYVIGVQEG CSDRREWETR LQETLGPHYV LLSSAAHGVL YMSLFIRRDL DATA SEQUENCE IWFCSEVECS TVTTRIVSQI KTKGALGISF TFFGTSFLFI TSHFTSGDGK DATA SEQUENCE VAERLLDYTR TVQALVLPRN VPDTNPYRSS AADVTTRFDE VFWFGDFNFR DATA SEQUENCE LSGXXTVVDX XXXXXXXVDV PALLQHDQLI REMRKGSIFK GFQEPDIHFL DATA SEQUENCE PSYKFDIGKD TYDXXXXXXT PSYTDRVLYR SRHKGDICPV SYSSCPGIKT DATA SEQUENCE SDHRPVYGLF RVKVRPGRDN IPLAAGKFDR ELYLLGIKRR IS 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 282 G HA2 0.000 nan 3.960 nan 0.000 0.244 282 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 282 G C 0.000 174.942 174.900 0.070 0.000 0.946 282 G CA 0.000 45.134 45.100 0.057 0.000 0.502 283 A N 0.014 122.880 122.820 0.077 0.000 2.483 283 A HA 0.454 4.774 4.320 -0.001 0.000 0.238 283 A C 1.713 179.369 177.584 0.120 0.000 1.070 283 A CA 0.359 52.447 52.037 0.086 0.000 0.770 283 A CB 0.425 19.476 19.000 0.085 0.000 1.008 283 A HN 1.748 nan 8.150 nan 0.000 0.497 284 L N 2.038 123.331 121.223 0.117 0.000 2.043 284 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 284 L C 1.564 178.564 176.870 0.217 0.000 1.075 284 L CA 1.947 56.885 54.840 0.163 0.000 0.752 284 L CB -0.421 41.708 42.059 0.118 0.000 0.891 284 L HN 0.698 nan 8.230 nan 0.000 0.432 285 L N -0.813 120.499 121.223 0.149 0.000 2.741 285 L HA 0.298 4.637 4.340 -0.001 0.000 0.237 285 L C 1.180 178.231 176.870 0.302 0.000 1.178 285 L CA -0.053 54.860 54.840 0.122 0.000 0.973 285 L CB -0.705 41.383 42.059 0.050 0.000 1.255 285 L HN 0.319 nan 8.230 nan 0.000 0.498 286 G N -0.575 108.365 108.800 0.233 0.000 2.535 286 G HA2 0.371 4.330 3.960 -0.001 0.000 0.282 286 G HA3 0.371 4.330 3.960 -0.001 0.000 0.282 286 G C 0.976 175.955 174.900 0.132 0.000 1.350 286 G CA 0.334 45.534 45.100 0.168 0.000 1.039 286 G HN 0.140 nan 8.290 nan 0.000 0.509 287 A N -0.919 121.938 122.820 0.061 0.000 1.930 287 A HA 0.048 4.368 4.320 -0.001 0.000 0.215 287 A C 1.950 179.535 177.584 0.001 0.000 1.176 287 A CA 2.011 54.050 52.037 0.003 0.000 0.632 287 A CB -0.357 18.644 19.000 0.002 0.000 0.819 287 A HN 0.471 nan 8.150 nan 0.000 0.445 288 D N -0.447 119.975 120.400 0.036 0.000 2.117 288 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 288 D C 1.875 178.215 176.300 0.067 0.000 0.982 288 D CA 1.534 55.557 54.000 0.039 0.000 0.828 288 D CB -0.244 40.583 40.800 0.046 0.000 0.967 288 D HN 0.543 nan 8.370 nan 0.000 0.464 289 E N 0.069 120.344 120.200 0.124 0.000 2.072 289 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 289 E C 1.857 178.535 176.600 0.130 0.000 0.985 289 E CA 0.385 56.914 56.400 0.216 0.000 0.801 289 E CB -0.240 29.640 29.700 0.300 0.000 0.750 289 E HN 0.108 nan 8.360 nan 0.000 0.452 290 L N 0.233 121.398 121.223 -0.098 0.000 2.083 290 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 290 L C 2.108 178.888 176.870 -0.150 0.000 1.083 290 L CA 2.136 56.668 54.840 -0.514 0.000 0.752 290 L CB -1.001 40.624 42.059 -0.723 0.000 0.899 290 L HN 0.184 nan 8.230 nan 0.000 0.433 291 A N -0.367 122.410 122.820 -0.072 0.000 1.908 291 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 291 A C 2.405 179.964 177.584 -0.042 0.000 1.181 291 A CA 1.822 53.836 52.037 -0.037 0.000 0.627 291 A CB -0.522 18.462 19.000 -0.027 0.000 0.818 291 A HN 0.510 nan 8.150 nan 0.000 0.445 292 R N -1.895 118.583 120.500 -0.036 0.000 2.080 292 R HA -0.164 4.176 4.340 -0.001 0.000 0.236 292 R C 1.985 178.107 176.300 -0.297 0.000 1.137 292 R CA 2.027 58.032 56.100 -0.159 0.000 0.943 292 R CB -0.510 29.687 30.300 -0.172 0.000 0.846 292 R HN 0.695 nan 8.270 nan 0.000 0.431 293 Y N -1.521 118.691 120.300 -0.147 0.000 2.448 293 Y HA 0.060 4.610 4.550 -0.001 0.000 0.289 293 Y C 0.358 175.821 175.900 -0.728 0.000 1.114 293 Y CA 0.408 58.284 58.100 -0.372 0.000 1.235 293 Y CB 0.530 38.820 38.460 -0.283 0.000 1.045 293 Y HN -0.099 nan 8.280 nan 0.000 0.554 294 F N -0.771 119.208 119.950 0.048 0.000 2.769 294 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 294 F C -2.149 173.627 175.800 -0.040 0.000 1.285 294 F CA -2.689 55.317 58.000 0.011 0.000 1.199 294 F CB 0.981 39.974 39.000 -0.012 0.000 1.558 294 F HN -0.174 nan 8.300 nan 0.000 0.583 295 P HA -0.190 nan 4.420 nan 0.000 0.216 295 P C 0.948 178.273 177.300 0.042 0.000 1.150 295 P CA 1.613 64.730 63.100 0.028 0.000 0.843 295 P CB 0.184 31.884 31.700 0.001 0.000 0.787 296 D N -2.456 117.986 120.400 0.071 0.000 2.363 296 D HA 0.034 4.674 4.640 -0.001 0.000 0.214 296 D C 0.170 176.504 176.300 0.057 0.000 1.093 296 D CA -0.381 53.649 54.000 0.049 0.000 0.837 296 D CB -0.573 40.250 40.800 0.039 0.000 0.948 296 D HN -0.040 nan 8.370 nan 0.000 0.507 297 R N -0.431 120.122 120.500 0.088 0.000 3.525 297 R HA -0.134 4.206 4.340 -0.001 0.000 0.276 297 R C -0.820 175.490 176.300 0.016 0.000 1.116 297 R CA 0.453 56.573 56.100 0.034 0.000 0.745 297 R CB -2.279 28.009 30.300 -0.020 0.000 1.185 297 R HN 0.291 nan 8.270 nan 0.000 0.454 298 N N 0.213 118.958 118.700 0.073 0.000 2.354 298 N HA 0.318 5.057 4.740 -0.001 0.000 0.287 298 N C -0.312 175.241 175.510 0.070 0.000 1.016 298 N CA -0.439 52.647 53.050 0.059 0.000 0.871 298 N CB 2.221 40.751 38.487 0.072 0.000 1.299 298 N HN -0.128 nan 8.380 nan 0.000 0.482 299 V N 1.098 121.006 119.914 -0.010 0.000 2.567 299 V HA 0.558 4.678 4.120 -0.001 0.000 0.289 299 V C 0.462 176.643 176.094 0.144 0.000 1.049 299 V CA -0.893 61.412 62.300 0.010 0.000 0.969 299 V CB 1.379 33.131 31.823 -0.118 0.000 0.995 299 V HN 0.724 nan 8.190 nan 0.000 0.471 300 A N 5.153 128.100 122.820 0.211 0.000 2.252 300 A HA 0.739 5.059 4.320 -0.001 0.000 0.309 300 A C -0.842 176.837 177.584 0.159 0.000 1.285 300 A CA -0.277 51.903 52.037 0.238 0.000 0.900 300 A CB 0.410 19.640 19.000 0.383 0.000 1.157 300 A HN 0.788 nan 8.150 nan 0.000 0.536 301 L N 2.952 124.263 121.223 0.146 0.000 2.346 301 L HA 0.803 5.143 4.340 -0.001 0.000 0.276 301 L C -1.181 175.729 176.870 0.067 0.000 1.006 301 L CA -0.634 54.227 54.840 0.036 0.000 0.817 301 L CB 1.463 43.512 42.059 -0.016 0.000 1.272 301 L HN 0.591 nan 8.230 nan 0.000 0.421 302 F N 5.654 125.446 119.950 -0.262 0.000 2.449 302 F HA 0.761 5.288 4.527 -0.000 0.000 0.342 302 F C -1.281 174.409 175.800 -0.183 0.000 1.127 302 F CA -0.581 57.271 58.000 -0.247 0.000 0.975 302 F CB 1.486 40.121 39.000 -0.609 0.000 1.146 302 F HN 0.254 nan 8.300 nan 0.000 0.444 303 V N 5.719 125.451 119.914 -0.303 0.000 2.540 303 V HA 0.901 5.021 4.120 -0.001 0.000 0.302 303 V C -0.522 175.382 176.094 -0.317 0.000 1.035 303 V CA -0.509 61.593 62.300 -0.330 0.000 0.873 303 V CB 1.251 32.872 31.823 -0.336 0.000 0.992 303 V HN 1.007 nan 8.190 nan 0.000 0.428 304 A N 2.864 125.611 122.820 -0.122 0.000 2.556 304 A HA 0.926 5.246 4.320 -0.001 0.000 0.294 304 A C -0.626 177.219 177.584 0.434 0.000 1.091 304 A CA -0.617 51.551 52.037 0.218 0.000 0.704 304 A CB 2.394 21.704 19.000 0.518 0.000 1.300 304 A HN 0.740 nan 8.150 nan 0.000 0.406 305 T N 0.376 115.223 114.554 0.488 0.000 2.916 305 T HA 0.586 4.936 4.350 -0.001 0.000 0.298 305 T C -2.288 172.669 174.700 0.429 0.000 1.031 305 T CA -0.096 62.296 62.100 0.487 0.000 0.993 305 T CB 0.907 70.026 68.868 0.419 0.000 1.045 305 T HN 1.112 nan 8.240 nan 0.000 0.454 306 W N 6.081 127.434 121.300 0.088 0.000 2.968 306 W HA 0.515 5.174 4.660 -0.001 0.000 0.337 306 W C -1.448 174.945 176.519 -0.211 0.000 1.060 306 W CA -1.271 56.035 57.345 -0.066 0.000 1.240 306 W CB 1.208 30.594 29.460 -0.124 0.000 1.370 306 W HN 0.592 nan 8.180 nan 0.000 0.459 307 N N 5.592 124.102 118.700 -0.317 0.000 2.414 307 N HA 0.166 4.906 4.740 -0.001 0.000 0.256 307 N C 0.411 175.394 175.510 -0.879 0.000 1.029 307 N CA 0.114 52.728 53.050 -0.727 0.000 0.948 307 N CB 0.954 38.755 38.487 -1.143 0.000 1.102 307 N HN 0.657 nan 8.380 nan 0.000 0.496 308 M N 1.615 120.621 119.600 -0.990 0.000 2.561 308 M HA 0.038 4.518 4.480 -0.001 0.000 0.238 308 M C 0.632 176.643 176.300 -0.483 0.000 1.131 308 M CA 0.182 54.862 55.300 -1.034 0.000 1.046 308 M CB -0.081 31.873 32.600 -1.077 0.000 1.532 308 M HN 0.628 nan 8.290 nan 0.000 0.497 309 Q N 0.990 120.599 119.800 -0.318 0.000 2.437 309 Q HA -0.210 4.130 4.340 -0.001 0.000 0.274 309 Q C 0.587 176.495 176.000 -0.152 0.000 1.165 309 Q CA 0.469 56.193 55.803 -0.132 0.000 0.925 309 Q CB -1.493 27.248 28.738 0.005 0.000 1.327 309 Q HN 0.846 nan 8.270 nan 0.000 0.505 310 G N 0.251 108.909 108.800 -0.236 0.000 2.283 310 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.280 310 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.280 310 G C -0.088 174.725 174.900 -0.144 0.000 1.029 310 G CA 0.733 45.719 45.100 -0.190 0.000 0.840 310 G HN 0.447 nan 8.290 nan 0.000 0.505 311 Q N -0.833 118.865 119.800 -0.171 0.000 2.352 311 Q HA 0.307 4.647 4.340 -0.001 0.000 0.260 311 Q C 1.340 177.286 176.000 -0.090 0.000 0.976 311 Q CA -0.052 55.688 55.803 -0.105 0.000 0.881 311 Q CB 1.443 30.127 28.738 -0.091 0.000 1.235 311 Q HN 0.316 nan 8.270 nan 0.000 0.419 312 K N 2.392 122.767 120.400 -0.041 0.000 2.076 312 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 312 K C -0.165 176.439 176.600 0.006 0.000 1.051 312 K CA 1.249 57.526 56.287 -0.016 0.000 0.949 312 K CB 0.367 32.865 32.500 -0.003 0.000 0.726 312 K HN 0.519 nan 8.250 nan 0.000 0.443 313 E N 1.282 121.491 120.200 0.015 0.000 2.089 313 E HA 0.166 4.516 4.350 -0.001 0.000 0.284 313 E C -0.617 176.024 176.600 0.068 0.000 1.023 313 E CA -0.318 56.107 56.400 0.041 0.000 0.819 313 E CB 0.919 30.640 29.700 0.035 0.000 1.076 313 E HN 0.155 nan 8.360 nan 0.000 0.396 314 L N 4.496 125.782 121.223 0.105 0.000 2.473 314 L HA 0.206 4.546 4.340 -0.001 0.000 0.268 314 L C -1.849 175.118 176.870 0.161 0.000 1.215 314 L CA -1.912 53.036 54.840 0.180 0.000 0.823 314 L CB -0.195 42.018 42.059 0.257 0.000 1.099 314 L HN 0.298 nan 8.230 nan 0.000 0.483 315 P HA 0.041 nan 4.420 nan 0.000 0.266 315 P C -1.987 175.362 177.300 0.081 0.000 1.195 315 P CA -0.939 62.227 63.100 0.110 0.000 0.768 315 P CB -0.047 31.699 31.700 0.077 0.000 0.838 316 P HA -0.067 nan 4.420 nan 0.000 0.222 316 P C 0.143 177.452 177.300 0.014 0.000 1.147 316 P CA 1.220 64.336 63.100 0.027 0.000 0.790 316 P CB 0.502 32.209 31.700 0.012 0.000 0.780 317 S N -0.719 114.986 115.700 0.008 0.000 2.571 317 S HA 0.453 4.922 4.470 -0.001 0.000 0.284 317 S C 0.132 174.729 174.600 -0.004 0.000 1.128 317 S CA -0.685 57.508 58.200 -0.012 0.000 0.970 317 S CB 0.658 63.840 63.200 -0.030 0.000 1.039 317 S HN -0.125 nan 8.310 nan 0.000 0.485 318 L N 3.482 124.698 121.223 -0.011 0.000 2.700 318 L HA 0.295 4.634 4.340 -0.001 0.000 0.234 318 L C 0.965 177.806 176.870 -0.048 0.000 1.156 318 L CA -0.114 54.741 54.840 0.025 0.000 0.946 318 L CB -0.056 42.030 42.059 0.045 0.000 1.216 318 L HN 0.540 nan 8.230 nan 0.000 0.493 319 D N 1.363 121.711 120.400 -0.087 0.000 2.092 319 D HA -0.237 4.403 4.640 -0.001 0.000 0.193 319 D C 2.065 178.290 176.300 -0.126 0.000 0.994 319 D CA 1.713 55.634 54.000 -0.132 0.000 0.828 319 D CB 0.130 40.866 40.800 -0.105 0.000 0.963 319 D HN 0.512 nan 8.370 nan 0.000 0.450 320 E N -0.140 120.016 120.200 -0.072 0.000 2.110 320 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 320 E C 2.105 178.673 176.600 -0.052 0.000 0.988 320 E CA 0.611 56.972 56.400 -0.064 0.000 0.804 320 E CB -0.605 29.069 29.700 -0.043 0.000 0.745 320 E HN 0.291 nan 8.360 nan 0.000 0.458 321 F N 2.394 122.228 119.950 -0.194 0.000 2.051 321 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 321 F C 1.978 177.640 175.800 -0.230 0.000 1.122 321 F CA 1.358 59.238 58.000 -0.199 0.000 1.201 321 F CB -0.351 38.543 39.000 -0.176 0.000 0.978 321 F HN -0.070 nan 8.300 nan 0.000 0.472 322 L N -0.172 120.696 121.223 -0.591 0.000 2.418 322 L HA 0.044 4.384 4.340 -0.001 0.000 0.218 322 L C 0.222 176.731 176.870 -0.602 0.000 1.125 322 L CA 0.345 54.625 54.840 -0.932 0.000 0.835 322 L CB -0.226 41.259 42.059 -0.955 0.000 0.953 322 L HN 0.069 nan 8.230 nan 0.000 0.454 323 L N 1.652 122.650 121.223 -0.375 0.000 2.556 323 L HA 0.331 4.671 4.340 -0.001 0.000 0.243 323 L C -2.230 174.525 176.870 -0.192 0.000 1.331 323 L CA -1.616 53.069 54.840 -0.257 0.000 0.927 323 L CB 0.705 42.637 42.059 -0.212 0.000 1.219 323 L HN -0.135 nan 8.230 nan 0.000 0.490 324 P HA 0.021 nan 4.420 nan 0.000 0.266 324 P C 0.709 177.966 177.300 -0.071 0.000 1.195 324 P CA -0.025 62.995 63.100 -0.134 0.000 0.768 324 P CB 1.562 33.174 31.700 -0.146 0.000 0.838 325 A N 3.462 126.265 122.820 -0.029 0.000 1.972 325 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 325 A C 1.818 179.403 177.584 0.001 0.000 1.169 325 A CA 1.391 53.418 52.037 -0.017 0.000 0.635 325 A CB -0.856 18.143 19.000 -0.001 0.000 0.810 325 A HN 0.687 nan 8.150 nan 0.000 0.446 326 E N 0.499 120.717 120.200 0.031 0.000 2.427 326 E HA 0.151 4.501 4.350 -0.001 0.000 0.196 326 E C 0.614 177.240 176.600 0.044 0.000 1.028 326 E CA 0.691 57.122 56.400 0.051 0.000 0.864 326 E CB -0.374 29.377 29.700 0.084 0.000 0.813 326 E HN 0.428 nan 8.360 nan 0.000 0.514 327 A N 2.866 125.668 122.820 -0.029 0.000 2.269 327 A HA 0.196 4.516 4.320 -0.001 0.000 0.302 327 A C -0.135 177.367 177.584 -0.137 0.000 1.266 327 A CA -0.361 51.579 52.037 -0.163 0.000 0.894 327 A CB 0.248 19.010 19.000 -0.397 0.000 1.147 327 A HN 0.209 nan 8.150 nan 0.000 0.537 328 D N 1.181 121.613 120.400 0.053 0.000 2.587 328 D HA 0.263 4.903 4.640 -0.001 0.000 0.233 328 D C -0.444 175.980 176.300 0.207 0.000 1.213 328 D CA -0.091 53.973 54.000 0.106 0.000 0.827 328 D CB -0.755 40.126 40.800 0.135 0.000 1.006 328 D HN 0.535 nan 8.370 nan 0.000 0.490 329 Y N -3.085 117.228 120.300 0.022 0.000 2.609 329 Y HA 0.717 5.266 4.550 -0.001 0.000 0.336 329 Y C -0.872 175.047 175.900 0.032 0.000 1.129 329 Y CA -2.125 55.992 58.100 0.027 0.000 1.040 329 Y CB 0.690 39.173 38.460 0.039 0.000 1.310 329 Y HN -0.013 nan 8.280 nan 0.000 0.460 330 A N 2.675 125.556 122.820 0.102 0.000 2.425 330 A HA 0.395 4.715 4.320 -0.001 0.000 0.249 330 A C -0.276 177.391 177.584 0.137 0.000 1.084 330 A CA -0.648 51.435 52.037 0.077 0.000 0.781 330 A CB 0.313 19.386 19.000 0.120 0.000 1.019 330 A HN 0.649 nan 8.150 nan 0.000 0.490 331 Q N 0.948 120.769 119.800 0.035 0.000 2.354 331 Q HA 0.124 4.464 4.340 -0.001 0.000 0.244 331 Q C -0.167 175.951 176.000 0.197 0.000 0.969 331 Q CA -0.239 55.554 55.803 -0.017 0.000 0.885 331 Q CB 0.871 29.250 28.738 -0.598 0.000 1.241 331 Q HN 0.739 nan 8.270 nan 0.000 0.461 332 D N 0.187 120.701 120.400 0.189 0.000 2.240 332 D HA 0.057 4.697 4.640 -0.001 0.000 0.206 332 D C 0.055 176.477 176.300 0.203 0.000 0.963 332 D CA 0.592 54.742 54.000 0.250 0.000 0.863 332 D CB 0.562 41.546 40.800 0.306 0.000 0.973 332 D HN 0.162 nan 8.370 nan 0.000 0.501 333 L N 0.063 121.314 121.223 0.047 0.000 2.455 333 L HA 0.343 4.683 4.340 -0.001 0.000 0.264 333 L C -1.973 174.821 176.870 -0.127 0.000 0.968 333 L CA -0.843 53.997 54.840 -0.000 0.000 0.827 333 L CB 1.943 43.922 42.059 -0.133 0.000 1.317 333 L HN -0.228 nan 8.230 nan 0.000 0.407 334 Y N 3.774 124.048 120.300 -0.043 0.000 2.341 334 Y HA 0.731 5.281 4.550 -0.001 0.000 0.338 334 Y C -0.495 175.369 175.900 -0.060 0.000 0.965 334 Y CA -0.670 57.391 58.100 -0.065 0.000 1.108 334 Y CB 2.258 40.571 38.460 -0.245 0.000 1.180 334 Y HN 0.308 nan 8.280 nan 0.000 0.458 335 V N 5.740 125.691 119.914 0.062 0.000 2.483 335 V HA 0.462 4.581 4.120 -0.001 0.000 0.297 335 V C -0.751 175.414 176.094 0.118 0.000 1.027 335 V CA -0.765 61.492 62.300 -0.072 0.000 0.855 335 V CB 1.749 33.253 31.823 -0.531 0.000 0.995 335 V HN 0.507 nan 8.190 nan 0.000 0.424 336 I N 4.098 124.857 120.570 0.315 0.000 2.439 336 I HA 0.545 4.714 4.170 -0.001 0.000 0.285 336 I C 0.564 177.059 176.117 0.629 0.000 1.021 336 I CA -0.108 61.500 61.300 0.514 0.000 1.091 336 I CB 1.691 40.042 38.000 0.585 0.000 1.242 336 I HN 0.714 nan 8.210 nan 0.000 0.439 337 G N 5.605 114.857 108.800 0.753 0.000 2.343 337 G HA2 0.594 4.553 3.960 -0.001 0.000 0.319 337 G HA3 0.594 4.553 3.960 -0.001 0.000 0.319 337 G C -0.873 174.287 174.900 0.435 0.000 1.126 337 G CA -0.322 45.155 45.100 0.628 0.000 0.889 337 G HN 0.306 nan 8.290 nan 0.000 0.457 338 V N 2.403 122.478 119.914 0.269 0.000 2.604 338 V HA 0.426 4.546 4.120 -0.001 0.000 0.305 338 V C -0.494 175.474 176.094 -0.210 0.000 1.043 338 V CA -0.759 61.540 62.300 -0.001 0.000 0.888 338 V CB 1.748 33.512 31.823 -0.099 0.000 0.995 338 V HN 0.811 nan 8.190 nan 0.000 0.429 339 Q N 1.667 121.254 119.800 -0.356 0.000 2.248 339 Q HA 0.567 4.907 4.340 -0.001 0.000 0.263 339 Q C -0.094 175.584 176.000 -0.536 0.000 1.007 339 Q CA -0.692 54.835 55.803 -0.460 0.000 0.877 339 Q CB 0.929 29.263 28.738 -0.672 0.000 1.315 339 Q HN 0.713 nan 8.270 nan 0.000 0.454 340 E N -0.111 119.835 120.200 -0.422 0.000 2.269 340 E HA -0.221 4.128 4.350 -0.001 0.000 0.223 340 E C -0.109 176.212 176.600 -0.465 0.000 1.244 340 E CA 0.286 56.474 56.400 -0.354 0.000 0.713 340 E CB -1.609 27.922 29.700 -0.281 0.000 1.178 340 E HN 0.741 nan 8.360 nan 0.000 0.370 341 G N 0.599 109.027 108.800 -0.620 0.000 2.559 341 G HA2 0.157 4.116 3.960 -0.001 0.000 0.235 341 G HA3 0.157 4.116 3.960 -0.001 0.000 0.235 341 G C 0.882 175.572 174.900 -0.351 0.000 1.266 341 G CA -0.126 44.566 45.100 -0.679 0.000 0.847 341 G HN 0.559 nan 8.290 nan 0.000 0.583 342 C N 1.580 120.734 119.300 -0.243 0.000 2.657 342 C HA 0.355 4.815 4.460 -0.001 0.000 0.420 342 C C 2.090 177.123 174.990 0.071 0.000 1.323 342 C CA -0.128 58.834 59.018 -0.093 0.000 1.894 342 C CB 0.025 27.716 27.740 -0.082 0.000 2.681 342 C HN 0.907 nan 8.230 nan 0.000 0.613 343 S N 0.148 115.875 115.700 0.045 0.000 2.402 343 S HA -0.209 4.261 4.470 -0.001 0.000 0.233 343 S C 0.658 175.324 174.600 0.111 0.000 1.030 343 S CA 1.591 59.843 58.200 0.086 0.000 1.003 343 S CB -0.525 62.700 63.200 0.040 0.000 0.813 343 S HN 0.932 nan 8.310 nan 0.000 0.477 344 D N 1.633 122.090 120.400 0.095 0.000 2.563 344 D HA 0.205 4.845 4.640 -0.001 0.000 0.222 344 D C 1.128 177.484 176.300 0.093 0.000 1.145 344 D CA -0.331 53.718 54.000 0.081 0.000 1.001 344 D CB 0.088 40.932 40.800 0.074 0.000 1.049 344 D HN 0.337 nan 8.370 nan 0.000 0.515 345 R N 1.946 122.454 120.500 0.013 0.000 2.091 345 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 345 R C 1.711 177.996 176.300 -0.026 0.000 1.136 345 R CA 1.158 57.152 56.100 -0.177 0.000 0.959 345 R CB 0.206 30.228 30.300 -0.463 0.000 0.856 345 R HN 0.091 nan 8.270 nan 0.000 0.437 346 R N 0.807 121.303 120.500 -0.007 0.000 2.115 346 R HA -0.136 4.203 4.340 -0.001 0.000 0.230 346 R C 1.934 178.265 176.300 0.051 0.000 1.111 346 R CA 1.952 58.059 56.100 0.011 0.000 0.976 346 R CB -0.291 30.012 30.300 0.004 0.000 0.870 346 R HN 0.285 nan 8.270 nan 0.000 0.445 347 E N -0.345 119.906 120.200 0.086 0.000 2.072 347 E HA -0.178 4.172 4.350 -0.001 0.000 0.190 347 E C 1.725 178.430 176.600 0.174 0.000 0.982 347 E CA 1.504 57.967 56.400 0.106 0.000 0.803 347 E CB -0.630 29.135 29.700 0.109 0.000 0.755 347 E HN 0.506 nan 8.360 nan 0.000 0.453 348 W N 1.498 122.816 121.300 0.030 0.000 2.335 348 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 348 W C 1.377 177.945 176.519 0.081 0.000 1.213 348 W CA 1.851 59.238 57.345 0.071 0.000 1.274 348 W CB -0.062 29.456 29.460 0.097 0.000 1.148 348 W HN 0.146 nan 8.180 nan 0.000 0.498 349 E N -0.358 119.812 120.200 -0.051 0.000 2.204 349 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 349 E C 2.042 178.616 176.600 -0.045 0.000 0.989 349 E CA 1.665 57.998 56.400 -0.112 0.000 0.824 349 E CB -0.277 29.424 29.700 0.001 0.000 0.756 349 E HN 0.214 nan 8.360 nan 0.000 0.477 350 T N 0.914 115.450 114.554 -0.029 0.000 2.777 350 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 350 T C 1.785 176.422 174.700 -0.106 0.000 1.040 350 T CA 0.648 62.727 62.100 -0.035 0.000 1.141 350 T CB 0.030 68.892 68.868 -0.009 0.000 0.868 350 T HN 0.022 nan 8.240 nan 0.000 0.444 351 R N 0.912 121.339 120.500 -0.122 0.000 2.092 351 R HA 0.114 4.454 4.340 -0.001 0.000 0.231 351 R C 2.453 178.558 176.300 -0.324 0.000 1.119 351 R CA 0.815 56.820 56.100 -0.158 0.000 0.970 351 R CB -1.021 29.248 30.300 -0.051 0.000 0.864 351 R HN 0.415 nan 8.270 nan 0.000 0.440 352 L N 0.553 121.477 121.223 -0.499 0.000 2.017 352 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 352 L C 2.668 179.051 176.870 -0.811 0.000 1.073 352 L CA 1.427 55.830 54.840 -0.728 0.000 0.745 352 L CB -0.472 41.105 42.059 -0.803 0.000 0.894 352 L HN 0.132 nan 8.230 nan 0.000 0.432 353 Q N 0.500 119.979 119.800 -0.534 0.000 2.119 353 Q HA -0.253 4.087 4.340 -0.001 0.000 0.201 353 Q C 2.015 177.822 176.000 -0.323 0.000 0.972 353 Q CA 1.844 57.412 55.803 -0.392 0.000 0.847 353 Q CB -0.087 28.653 28.738 0.003 0.000 0.903 353 Q HN 0.461 nan 8.270 nan 0.000 0.433 354 E N -1.250 118.790 120.200 -0.266 0.000 2.072 354 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 354 E C 1.483 177.936 176.600 -0.246 0.000 0.985 354 E CA 1.650 57.922 56.400 -0.213 0.000 0.801 354 E CB -0.022 29.584 29.700 -0.157 0.000 0.750 354 E HN 0.439 nan 8.360 nan 0.000 0.452 355 T N 1.494 115.858 114.554 -0.316 0.000 2.737 355 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 355 T C 1.918 176.382 174.700 -0.393 0.000 1.038 355 T CA 1.135 63.037 62.100 -0.331 0.000 1.144 355 T CB -0.179 68.460 68.868 -0.381 0.000 0.866 355 T HN 0.149 nan 8.240 nan 0.000 0.434 356 L N 0.454 121.343 121.223 -0.558 0.000 2.093 356 L HA 0.152 4.492 4.340 -0.001 0.000 0.208 356 L C 1.622 178.374 176.870 -0.197 0.000 1.085 356 L CA 0.667 55.152 54.840 -0.591 0.000 0.755 356 L CB -1.148 40.335 42.059 -0.960 0.000 0.904 356 L HN 0.562 nan 8.230 nan 0.000 0.435 357 G N -0.567 108.130 108.800 -0.173 0.000 2.728 357 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.294 357 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.294 357 G C -2.259 172.637 174.900 -0.006 0.000 1.342 357 G CA -0.268 44.786 45.100 -0.076 0.000 0.866 357 G HN 0.036 nan 8.290 nan 0.000 0.534 358 P HA 0.018 nan 4.420 nan 0.000 0.242 358 P C 0.953 178.274 177.300 0.034 0.000 1.197 358 P CA 0.993 64.039 63.100 -0.090 0.000 0.765 358 P CB -0.099 31.481 31.700 -0.200 0.000 0.936 359 H N -1.689 117.422 119.070 0.068 0.000 2.555 359 H HA 0.074 4.629 4.556 -0.001 0.000 0.269 359 H C 0.023 175.164 175.328 -0.311 0.000 0.988 359 H CA 0.708 56.695 56.048 -0.102 0.000 1.178 359 H CB -0.024 29.630 29.762 -0.181 0.000 1.373 359 H HN 0.242 nan 8.280 nan 0.000 0.588 360 Y N -0.058 120.334 120.300 0.153 0.000 2.485 360 Y HA 0.352 4.901 4.550 -0.000 0.000 0.345 360 Y C 0.116 176.138 175.900 0.203 0.000 0.998 360 Y CA -1.135 57.042 58.100 0.130 0.000 1.059 360 Y CB 2.038 40.532 38.460 0.058 0.000 1.234 360 Y HN -0.223 nan 8.280 nan 0.000 0.461 361 V N 0.878 120.935 119.914 0.237 0.000 3.001 361 V HA 0.640 4.760 4.120 -0.001 0.000 0.314 361 V C -1.293 174.870 176.094 0.116 0.000 1.099 361 V CA -1.268 61.111 62.300 0.133 0.000 0.989 361 V CB 1.984 33.514 31.823 -0.489 0.000 1.040 361 V HN 0.647 nan 8.190 nan 0.000 0.434 362 L N 3.234 124.443 121.223 -0.023 0.000 2.295 362 L HA 0.412 4.752 4.340 -0.001 0.000 0.288 362 L C 0.792 177.500 176.870 -0.270 0.000 1.079 362 L CA 0.062 54.583 54.840 -0.532 0.000 0.830 362 L CB 0.779 42.484 42.059 -0.590 0.000 1.200 362 L HN 0.858 nan 8.230 nan 0.000 0.438 363 L N 3.620 124.663 121.223 -0.301 0.000 2.109 363 L HA 0.212 4.552 4.340 -0.001 0.000 0.207 363 L C 0.717 177.445 176.870 -0.237 0.000 1.086 363 L CA 1.362 56.050 54.840 -0.253 0.000 0.760 363 L CB -0.062 41.787 42.059 -0.350 0.000 0.910 363 L HN 0.742 nan 8.230 nan 0.000 0.437 364 S N -2.034 113.511 115.700 -0.258 0.000 2.567 364 S HA 0.663 5.133 4.470 -0.001 0.000 0.270 364 S C -1.065 173.438 174.600 -0.163 0.000 1.152 364 S CA -0.152 57.944 58.200 -0.173 0.000 0.835 364 S CB 0.990 64.120 63.200 -0.116 0.000 1.115 364 S HN 0.507 nan 8.310 nan 0.000 0.459 365 S N 1.523 117.165 115.700 -0.096 0.000 2.607 365 S HA 0.986 5.456 4.470 -0.001 0.000 0.273 365 S C -0.699 173.909 174.600 0.013 0.000 1.148 365 S CA -0.223 57.950 58.200 -0.044 0.000 0.833 365 S CB 1.316 64.471 63.200 -0.077 0.000 1.130 365 S HN 1.818 nan 8.310 nan 0.000 0.470 366 A N 0.284 123.147 122.820 0.072 0.000 2.609 366 A HA 1.022 5.342 4.320 -0.001 0.000 0.291 366 A C -0.936 176.751 177.584 0.172 0.000 1.096 366 A CA -0.523 51.574 52.037 0.098 0.000 0.684 366 A CB 0.950 20.010 19.000 0.100 0.000 1.282 366 A HN 2.297 nan 8.150 nan 0.000 0.412 367 A N 0.119 123.056 122.820 0.195 0.000 2.574 367 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 367 A C -1.602 176.160 177.584 0.296 0.000 1.062 367 A CA -0.320 51.904 52.037 0.311 0.000 0.686 367 A CB 1.347 20.525 19.000 0.297 0.000 1.285 367 A HN 1.879 nan 8.150 nan 0.000 0.403 368 H N 0.649 119.815 119.070 0.160 0.000 2.917 368 H HA 0.533 5.089 4.556 -0.001 0.000 0.279 368 H C 0.744 176.121 175.328 0.081 0.000 1.211 368 H CA 0.667 56.775 56.048 0.100 0.000 1.534 368 H CB 0.493 30.305 29.762 0.083 0.000 1.581 368 H HN 2.117 nan 8.280 nan 0.000 0.510 369 G N 2.226 111.033 108.800 0.012 0.000 2.561 369 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.289 369 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.289 369 G C 0.776 175.680 174.900 0.007 0.000 1.169 369 G CA 1.156 46.226 45.100 -0.050 0.000 0.980 369 G HN 1.277 nan 8.290 nan 0.000 0.550 370 V N -1.578 118.252 119.914 -0.141 0.000 3.342 370 V HA 0.729 4.849 4.120 -0.001 0.000 0.322 370 V C 0.733 176.434 176.094 -0.655 0.000 1.370 370 V CA 0.778 62.838 62.300 -0.400 0.000 1.170 370 V CB 0.447 32.075 31.823 -0.325 0.000 1.101 370 V HN 1.076 nan 8.190 nan 0.000 0.442 371 L N 2.221 123.264 121.223 -0.300 0.000 2.265 371 L HA 0.648 4.987 4.340 -0.001 0.000 0.288 371 L C -0.897 176.006 176.870 0.054 0.000 1.058 371 L CA -0.161 54.576 54.840 -0.171 0.000 0.809 371 L CB 0.524 42.596 42.059 0.022 0.000 1.179 371 L HN 0.260 nan 8.230 nan 0.000 0.429 372 Y N 5.226 125.578 120.300 0.087 0.000 2.485 372 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 372 Y C -0.053 175.974 175.900 0.211 0.000 0.998 372 Y CA -1.447 56.744 58.100 0.151 0.000 1.059 372 Y CB 1.916 40.485 38.460 0.182 0.000 1.234 372 Y HN 0.541 nan 8.280 nan 0.000 0.461 373 M N 1.620 121.454 119.600 0.389 0.000 2.386 373 M HA 0.637 5.117 4.480 -0.001 0.000 0.293 373 M C -1.562 174.893 176.300 0.260 0.000 1.120 373 M CA -0.200 55.311 55.300 0.352 0.000 0.909 373 M CB 1.678 34.456 32.600 0.296 0.000 1.661 373 M HN 0.646 nan 8.290 nan 0.000 0.452 374 S N 4.455 120.311 115.700 0.259 0.000 2.532 374 S HA 0.729 5.199 4.470 -0.001 0.000 0.299 374 S C -1.334 173.279 174.600 0.021 0.000 1.105 374 S CA -0.645 57.607 58.200 0.088 0.000 1.018 374 S CB 1.710 65.010 63.200 0.166 0.000 1.021 374 S HN 0.596 nan 8.310 nan 0.000 0.483 375 L N 3.374 124.488 121.223 -0.181 0.000 2.342 375 L HA 0.583 4.922 4.340 -0.001 0.000 0.276 375 L C -1.256 175.435 176.870 -0.299 0.000 0.997 375 L CA 0.022 54.755 54.840 -0.180 0.000 0.838 375 L CB 0.487 42.415 42.059 -0.219 0.000 1.224 375 L HN 0.559 nan 8.230 nan 0.000 0.416 376 F N 4.210 124.129 119.950 -0.052 0.000 2.469 376 F HA 0.641 5.168 4.527 -0.001 0.000 0.332 376 F C 0.111 175.973 175.800 0.103 0.000 1.103 376 F CA -0.490 57.509 58.000 -0.001 0.000 0.979 376 F CB 1.794 40.751 39.000 -0.072 0.000 1.137 376 F HN 0.265 nan 8.300 nan 0.000 0.463 377 I N 2.913 123.645 120.570 0.270 0.000 2.785 377 I HA 0.454 4.623 4.170 -0.001 0.000 0.302 377 I C -0.352 175.876 176.117 0.185 0.000 1.069 377 I CA -0.993 60.431 61.300 0.206 0.000 1.045 377 I CB 1.553 39.542 38.000 -0.019 0.000 1.236 377 I HN 0.499 nan 8.210 nan 0.000 0.429 378 R N 4.543 125.079 120.500 0.060 0.000 2.583 378 R HA 0.016 4.355 4.340 -0.001 0.000 0.274 378 R C 1.205 177.416 176.300 -0.149 0.000 0.998 378 R CA 0.180 56.129 56.100 -0.251 0.000 1.081 378 R CB 0.454 30.679 30.300 -0.125 0.000 0.940 378 R HN 0.641 nan 8.270 nan 0.000 0.413 379 R N 1.710 122.086 120.500 -0.207 0.000 2.148 379 R HA -0.117 4.223 4.340 -0.001 0.000 0.227 379 R C 0.137 176.322 176.300 -0.192 0.000 1.103 379 R CA 1.381 57.318 56.100 -0.273 0.000 0.983 379 R CB 0.048 30.160 30.300 -0.313 0.000 0.874 379 R HN 0.483 nan 8.270 nan 0.000 0.451 380 D N 0.934 121.324 120.400 -0.016 0.000 2.371 380 D HA 0.025 4.665 4.640 -0.001 0.000 0.221 380 D C 1.424 177.767 176.300 0.072 0.000 0.986 380 D CA 0.657 54.734 54.000 0.128 0.000 0.899 380 D CB 0.231 41.188 40.800 0.261 0.000 0.902 380 D HN 0.321 nan 8.370 nan 0.000 0.530 381 L N 0.530 121.777 121.223 0.039 0.000 2.640 381 L HA 0.212 4.552 4.340 -0.001 0.000 0.230 381 L C 2.130 178.963 176.870 -0.061 0.000 1.123 381 L CA 0.011 54.969 54.840 0.196 0.000 0.900 381 L CB -0.100 42.289 42.059 0.550 0.000 1.146 381 L HN 0.032 nan 8.230 nan 0.000 0.484 382 I N -3.193 117.140 120.570 -0.394 0.000 2.423 382 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 382 I C 1.762 177.505 176.117 -0.623 0.000 1.151 382 I CA 1.483 62.465 61.300 -0.530 0.000 1.421 382 I CB -0.504 37.031 38.000 -0.776 0.000 1.079 382 I HN 0.216 nan 8.210 nan 0.000 0.431 383 W N 0.762 121.722 121.300 -0.566 0.000 2.525 383 W HA 0.035 4.695 4.660 -0.000 0.000 0.259 383 W C 1.355 177.474 176.519 -0.667 0.000 1.253 383 W CA 0.022 56.962 57.345 -0.675 0.000 1.262 383 W CB -0.454 28.454 29.460 -0.920 0.000 1.122 383 W HN 0.071 nan 8.180 nan 0.000 0.607 384 F N -0.910 118.957 119.950 -0.139 0.000 2.664 384 F HA 0.250 4.777 4.527 -0.001 0.000 0.303 384 F C 0.638 176.273 175.800 -0.274 0.000 1.092 384 F CA -1.385 56.296 58.000 -0.531 0.000 1.305 384 F CB -1.039 37.180 39.000 -1.302 0.000 1.054 384 F HN -0.328 nan 8.300 nan 0.000 0.565 385 C N 0.861 120.228 119.300 0.113 0.000 2.358 385 C HA 0.614 5.074 4.460 -0.001 0.000 0.342 385 C C 1.060 176.164 174.990 0.190 0.000 1.234 385 C CA -1.111 58.079 59.018 0.286 0.000 1.969 385 C CB 0.707 28.536 27.740 0.148 0.000 2.346 385 C HN 0.514 nan 8.230 nan 0.000 0.525 386 S N 1.460 117.337 115.700 0.296 0.000 2.617 386 S HA 0.199 4.669 4.470 -0.001 0.000 0.259 386 S C -0.100 174.603 174.600 0.172 0.000 1.301 386 S CA -0.386 57.943 58.200 0.214 0.000 0.984 386 S CB 0.271 63.624 63.200 0.254 0.000 0.954 386 S HN 0.863 nan 8.310 nan 0.000 0.572 387 E N -0.215 120.060 120.200 0.126 0.000 2.481 387 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 387 E C -1.057 175.635 176.600 0.153 0.000 0.992 387 E CA -0.353 56.105 56.400 0.096 0.000 0.938 387 E CB 0.365 30.113 29.700 0.080 0.000 0.933 387 E HN 0.446 nan 8.360 nan 0.000 0.453 388 V N 4.717 124.690 119.914 0.099 0.000 2.407 388 V HA 0.215 4.334 4.120 -0.001 0.000 0.278 388 V C -0.127 176.046 176.094 0.132 0.000 1.037 388 V CA -0.332 62.053 62.300 0.142 0.000 0.900 388 V CB 1.271 33.102 31.823 0.013 0.000 0.983 388 V HN 0.697 nan 8.190 nan 0.000 0.459 389 E N 2.755 123.064 120.200 0.182 0.000 2.207 389 E HA 0.600 4.949 4.350 -0.001 0.000 0.270 389 E C -1.073 175.603 176.600 0.126 0.000 0.927 389 E CA -0.511 55.972 56.400 0.140 0.000 0.799 389 E CB 2.406 32.202 29.700 0.159 0.000 1.172 389 E HN 0.703 nan 8.360 nan 0.000 0.404 390 C N 1.595 120.948 119.300 0.087 0.000 2.802 390 C HA 0.800 5.260 4.460 -0.001 0.000 0.307 390 C C -0.719 174.296 174.990 0.041 0.000 1.222 390 C CA -0.182 58.877 59.018 0.069 0.000 1.580 390 C CB 1.435 29.211 27.740 0.060 0.000 2.119 390 C HN 0.716 nan 8.230 nan 0.000 0.479 391 S N 1.490 117.201 115.700 0.019 0.000 2.550 391 S HA 0.870 5.340 4.470 -0.001 0.000 0.270 391 S C -0.749 173.819 174.600 -0.054 0.000 1.145 391 S CA 0.123 58.316 58.200 -0.013 0.000 0.852 391 S CB 1.869 65.069 63.200 -0.000 0.000 1.119 391 S HN 1.395 nan 8.310 nan 0.000 0.465 392 T N -0.378 114.106 114.554 -0.115 0.000 2.896 392 T HA 0.840 5.190 4.350 -0.001 0.000 0.297 392 T C -1.083 173.488 174.700 -0.216 0.000 1.108 392 T CA -0.763 61.199 62.100 -0.229 0.000 1.004 392 T CB 1.386 69.935 68.868 -0.531 0.000 1.159 392 T HN 1.099 nan 8.240 nan 0.000 0.499 393 V N 0.598 120.407 119.914 -0.175 0.000 3.012 393 V HA 0.688 4.807 4.120 -0.001 0.000 0.307 393 V C -1.050 175.111 176.094 0.110 0.000 1.166 393 V CA -0.381 61.891 62.300 -0.047 0.000 0.974 393 V CB 2.539 34.363 31.823 0.001 0.000 1.040 393 V HN 1.233 nan 8.190 nan 0.000 0.428 394 T N 3.716 118.373 114.554 0.171 0.000 2.767 394 T HA 0.380 4.730 4.350 -0.001 0.000 0.284 394 T C 0.929 175.689 174.700 0.099 0.000 0.973 394 T CA 0.372 62.603 62.100 0.217 0.000 0.996 394 T CB 1.286 70.281 68.868 0.212 0.000 0.927 394 T HN 1.026 nan 8.240 nan 0.000 0.456 395 T N 0.971 115.571 114.554 0.076 0.000 3.037 395 T HA 0.286 4.636 4.350 -0.001 0.000 0.251 395 T C 0.677 175.371 174.700 -0.010 0.000 1.079 395 T CA -0.231 61.880 62.100 0.018 0.000 1.067 395 T CB 0.484 69.347 68.868 -0.008 0.000 0.948 395 T HN 0.505 nan 8.240 nan 0.000 0.496 396 R N -0.082 120.415 120.500 -0.005 0.000 2.579 396 R HA 0.542 4.882 4.340 -0.001 0.000 0.260 396 R C -1.969 174.314 176.300 -0.028 0.000 1.103 396 R CA -0.782 55.302 56.100 -0.027 0.000 0.942 396 R CB 1.432 31.701 30.300 -0.051 0.000 1.251 396 R HN 0.236 nan 8.270 nan 0.000 0.450 397 I N 5.157 125.711 120.570 -0.027 0.000 2.365 397 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 397 I C 0.129 176.221 176.117 -0.041 0.000 1.004 397 I CA -0.740 60.541 61.300 -0.033 0.000 1.311 397 I CB 1.593 39.581 38.000 -0.021 0.000 1.401 397 I HN 0.396 nan 8.210 nan 0.000 0.491 398 V N 1.150 121.033 119.914 -0.052 0.000 3.102 398 V HA 0.536 4.656 4.120 -0.001 0.000 0.312 398 V C 0.341 176.410 176.094 -0.043 0.000 1.135 398 V CA -0.846 61.423 62.300 -0.050 0.000 1.022 398 V CB 1.570 33.352 31.823 -0.068 0.000 1.056 398 V HN 0.824 nan 8.190 nan 0.000 0.436 399 S N 1.407 117.087 115.700 -0.034 0.000 3.521 399 S HA -0.289 4.180 4.470 -0.001 0.000 0.362 399 S C 1.034 175.620 174.600 -0.024 0.000 1.044 399 S CA 1.669 59.854 58.200 -0.026 0.000 1.091 399 S CB -1.701 61.483 63.200 -0.027 0.000 0.908 399 S HN 1.370 nan 8.310 nan 0.000 0.473 400 Q N -2.473 117.313 119.800 -0.023 0.000 2.905 400 Q HA -0.306 4.033 4.340 -0.001 0.000 0.188 400 Q C 1.070 177.058 176.000 -0.020 0.000 2.676 400 Q CA 2.256 58.048 55.803 -0.018 0.000 0.553 400 Q CB -1.230 27.500 28.738 -0.014 0.000 0.513 400 Q HN 0.974 nan 8.270 nan 0.000 0.638 401 I N -3.676 116.879 120.570 -0.024 0.000 4.442 401 I HA 0.370 4.539 4.170 -0.001 0.000 0.331 401 I C 0.042 176.136 176.117 -0.038 0.000 1.364 401 I CA -0.457 60.827 61.300 -0.025 0.000 1.207 401 I CB 0.550 38.538 38.000 -0.019 0.000 1.298 401 I HN -0.118 nan 8.210 nan 0.000 0.463 402 K N 2.369 122.742 120.400 -0.046 0.000 2.095 402 K HA 0.577 4.897 4.320 -0.001 0.000 0.252 402 K C -0.084 176.470 176.600 -0.076 0.000 0.977 402 K CA -0.365 55.884 56.287 -0.063 0.000 0.900 402 K CB 1.651 34.115 32.500 -0.059 0.000 1.060 402 K HN 0.256 nan 8.250 nan 0.000 0.449 403 T N -0.983 113.511 114.554 -0.100 0.000 2.893 403 T HA 0.443 4.793 4.350 -0.001 0.000 0.291 403 T C -0.691 173.950 174.700 -0.100 0.000 1.028 403 T CA -1.210 60.829 62.100 -0.101 0.000 0.995 403 T CB 1.430 70.206 68.868 -0.153 0.000 1.051 403 T HN 0.147 nan 8.240 nan 0.000 0.470 404 K N 1.242 121.597 120.400 -0.075 0.000 2.159 404 K HA 0.823 5.143 4.320 -0.001 0.000 0.266 404 K C 0.295 176.942 176.600 0.078 0.000 0.975 404 K CA -0.502 55.758 56.287 -0.044 0.000 0.865 404 K CB 1.760 34.207 32.500 -0.089 0.000 1.087 404 K HN 1.092 nan 8.250 nan 0.000 0.446 405 G N -0.144 108.770 108.800 0.189 0.000 2.428 405 G HA2 0.582 4.541 3.960 -0.001 0.000 0.305 405 G HA3 0.582 4.541 3.960 -0.001 0.000 0.305 405 G C -1.877 173.225 174.900 0.336 0.000 1.260 405 G CA -0.206 45.053 45.100 0.265 0.000 0.853 405 G HN 0.624 nan 8.290 nan 0.000 0.480 406 A N -1.142 121.857 122.820 0.299 0.000 2.515 406 A HA 0.831 5.150 4.320 -0.001 0.000 0.298 406 A C -1.891 175.772 177.584 0.132 0.000 1.059 406 A CA -0.542 51.636 52.037 0.235 0.000 0.698 406 A CB 2.062 21.185 19.000 0.206 0.000 1.289 406 A HN 1.677 nan 8.150 nan 0.000 0.404 407 L N 1.347 122.621 121.223 0.086 0.000 2.381 407 L HA 0.783 5.123 4.340 -0.001 0.000 0.274 407 L C 0.179 177.054 176.870 0.008 0.000 0.988 407 L CA 0.146 55.020 54.840 0.056 0.000 0.824 407 L CB 1.866 43.999 42.059 0.123 0.000 1.263 407 L HN 0.954 nan 8.230 nan 0.000 0.410 408 G N 5.665 114.462 108.800 -0.005 0.000 2.461 408 G HA2 0.716 4.676 3.960 -0.001 0.000 0.323 408 G HA3 0.716 4.676 3.960 -0.001 0.000 0.323 408 G C -1.273 173.661 174.900 0.057 0.000 1.229 408 G CA -0.402 44.687 45.100 -0.018 0.000 0.941 408 G HN 0.534 nan 8.290 nan 0.000 0.477 409 I N 1.465 122.115 120.570 0.133 0.000 2.569 409 I HA 0.498 4.668 4.170 -0.001 0.000 0.290 409 I C -0.236 176.034 176.117 0.255 0.000 1.088 409 I CA -0.789 60.635 61.300 0.206 0.000 1.047 409 I CB 2.558 40.717 38.000 0.265 0.000 1.237 409 I HN 0.628 nan 8.210 nan 0.000 0.421 410 S N 5.389 121.236 115.700 0.246 0.000 2.564 410 S HA 0.908 5.377 4.470 -0.001 0.000 0.274 410 S C -0.930 173.959 174.600 0.483 0.000 1.124 410 S CA -0.655 57.666 58.200 0.201 0.000 0.869 410 S CB 2.544 65.640 63.200 -0.175 0.000 1.105 410 S HN 0.613 nan 8.310 nan 0.000 0.472 411 F N -1.986 118.144 119.950 0.299 0.000 2.741 411 F HA 0.769 5.295 4.527 -0.001 0.000 0.311 411 F C -1.200 174.848 175.800 0.414 0.000 1.149 411 F CA -0.873 57.314 58.000 0.312 0.000 0.930 411 F CB 0.889 40.035 39.000 0.243 0.000 1.312 411 F HN 0.535 nan 8.300 nan 0.000 0.450 412 T N 2.264 117.044 114.554 0.377 0.000 2.867 412 T HA 0.570 4.920 4.350 -0.001 0.000 0.282 412 T C -1.761 173.237 174.700 0.497 0.000 1.000 412 T CA -0.172 62.124 62.100 0.327 0.000 1.042 412 T CB 1.128 70.154 68.868 0.263 0.000 0.973 412 T HN 0.566 nan 8.240 nan 0.000 0.465 413 F N 4.393 124.535 119.950 0.321 0.000 2.499 413 F HA 0.560 5.087 4.527 -0.001 0.000 0.333 413 F C 0.008 176.055 175.800 0.412 0.000 1.138 413 F CA -1.528 56.698 58.000 0.377 0.000 0.945 413 F CB -0.173 39.060 39.000 0.389 0.000 1.181 413 F HN 0.732 nan 8.300 nan 0.000 0.435 414 F N 2.570 122.415 119.950 -0.176 0.000 2.756 414 F HA -0.335 4.191 4.527 -0.001 0.000 0.240 414 F C 1.939 177.766 175.800 0.045 0.000 1.487 414 F CA 1.775 59.708 58.000 -0.111 0.000 1.859 414 F CB -1.373 37.498 39.000 -0.216 0.000 1.319 414 F HN 0.521 nan 8.300 nan 0.000 0.230 415 G N -0.780 108.190 108.800 0.283 0.000 3.233 415 G HA2 0.385 4.344 3.960 -0.001 0.000 0.234 415 G HA3 0.385 4.344 3.960 -0.001 0.000 0.234 415 G C -0.323 174.679 174.900 0.169 0.000 1.137 415 G CA 0.780 45.990 45.100 0.184 0.000 0.763 415 G HN 0.427 nan 8.290 nan 0.000 0.549 416 T N 1.362 116.057 114.554 0.234 0.000 2.770 416 T HA 0.480 4.830 4.350 -0.001 0.000 0.283 416 T C 0.197 175.005 174.700 0.180 0.000 0.988 416 T CA -0.373 61.826 62.100 0.166 0.000 0.957 416 T CB 1.506 70.481 68.868 0.178 0.000 0.930 416 T HN 0.229 nan 8.240 nan 0.000 0.443 417 S N 3.029 118.758 115.700 0.049 0.000 2.554 417 S HA 0.742 5.212 4.470 -0.001 0.000 0.278 417 S C -0.743 173.826 174.600 -0.051 0.000 1.242 417 S CA -0.723 57.556 58.200 0.131 0.000 1.051 417 S CB 0.355 63.670 63.200 0.192 0.000 0.986 417 S HN 0.484 nan 8.310 nan 0.000 0.502 418 F N 1.273 121.150 119.950 -0.122 0.000 2.532 418 F HA 0.652 5.178 4.527 -0.001 0.000 0.321 418 F C -0.458 175.003 175.800 -0.565 0.000 1.089 418 F CA -1.069 56.706 58.000 -0.375 0.000 0.926 418 F CB 2.067 40.721 39.000 -0.577 0.000 1.168 418 F HN 0.562 nan 8.300 nan 0.000 0.459 419 L N 3.955 124.825 121.223 -0.590 0.000 2.381 419 L HA 0.671 5.011 4.340 -0.001 0.000 0.274 419 L C -1.924 174.647 176.870 -0.499 0.000 0.988 419 L CA -0.618 53.794 54.840 -0.714 0.000 0.824 419 L CB 1.072 42.533 42.059 -0.997 0.000 1.263 419 L HN 0.416 nan 8.230 nan 0.000 0.410 420 F N 5.745 125.774 119.950 0.132 0.000 2.507 420 F HA 0.666 5.192 4.527 -0.001 0.000 0.325 420 F C -0.195 175.680 175.800 0.125 0.000 1.116 420 F CA -0.474 57.747 58.000 0.368 0.000 0.930 420 F CB 1.734 41.031 39.000 0.496 0.000 1.146 420 F HN 0.236 nan 8.300 nan 0.000 0.447 421 I N 2.131 122.772 120.570 0.118 0.000 2.499 421 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 421 I C -0.425 175.380 176.117 -0.520 0.000 1.048 421 I CA -0.516 60.617 61.300 -0.278 0.000 1.062 421 I CB 2.430 39.974 38.000 -0.760 0.000 1.238 421 I HN 0.469 nan 8.210 nan 0.000 0.426 422 T N 3.818 118.133 114.554 -0.399 0.000 2.856 422 T HA 0.682 5.031 4.350 -0.001 0.000 0.283 422 T C -0.671 174.047 174.700 0.030 0.000 1.008 422 T CA -0.217 61.642 62.100 -0.401 0.000 0.997 422 T CB 1.265 69.927 68.868 -0.343 0.000 0.992 422 T HN 0.603 nan 8.240 nan 0.000 0.454 423 S N 1.931 117.709 115.700 0.130 0.000 2.595 423 S HA 0.466 4.936 4.470 -0.001 0.000 0.281 423 S C -1.586 173.114 174.600 0.165 0.000 1.117 423 S CA -0.710 57.684 58.200 0.323 0.000 0.873 423 S CB 1.448 65.117 63.200 0.781 0.000 1.108 423 S HN 0.828 nan 8.310 nan 0.000 0.477 424 H N 1.138 120.313 119.070 0.175 0.000 2.708 424 H HA 0.476 5.032 4.556 -0.000 0.000 0.320 424 H C -1.280 174.255 175.328 0.344 0.000 0.991 424 H CA -0.699 55.410 56.048 0.102 0.000 1.243 424 H CB 0.326 30.094 29.762 0.010 0.000 1.446 424 H HN 0.297 nan 8.280 nan 0.000 0.502 425 F N 1.730 121.820 119.950 0.234 0.000 2.370 425 F HA 0.119 4.646 4.527 -0.000 0.000 0.319 425 F C 1.231 176.999 175.800 -0.053 0.000 1.129 425 F CA -0.745 57.324 58.000 0.115 0.000 1.109 425 F CB 1.000 40.093 39.000 0.156 0.000 1.262 425 F HN 0.428 nan 8.300 nan 0.000 0.534 426 T N 1.516 116.100 114.554 0.051 0.000 2.923 426 T HA 0.195 4.545 4.350 -0.001 0.000 0.304 426 T C 0.289 174.967 174.700 -0.036 0.000 1.044 426 T CA -0.071 61.997 62.100 -0.053 0.000 1.141 426 T CB -0.075 68.739 68.868 -0.091 0.000 1.023 426 T HN 0.631 nan 8.240 nan 0.000 0.533 427 S N 1.699 117.368 115.700 -0.051 0.000 2.713 427 S HA 0.860 5.330 4.470 -0.001 0.000 0.283 427 S C 0.242 174.830 174.600 -0.019 0.000 1.161 427 S CA -0.173 58.015 58.200 -0.021 0.000 0.999 427 S CB 1.653 64.851 63.200 -0.003 0.000 1.039 427 S HN 1.585 nan 8.310 nan 0.000 0.548 428 G N 0.799 109.601 108.800 0.003 0.000 2.697 428 G HA2 0.120 4.079 3.960 -0.001 0.000 0.684 428 G HA3 0.120 4.079 3.960 -0.001 0.000 0.684 428 G C -1.482 173.423 174.900 0.009 0.000 1.274 428 G CA -0.961 44.145 45.100 0.009 0.000 0.806 428 G HN 0.768 nan 8.290 nan 0.000 0.644 429 D N 0.135 120.549 120.400 0.023 0.000 2.399 429 D HA 0.468 5.107 4.640 -0.001 0.000 0.241 429 D C 1.543 177.854 176.300 0.018 0.000 1.133 429 D CA 1.718 55.735 54.000 0.028 0.000 0.890 429 D CB 1.032 41.851 40.800 0.031 0.000 1.201 429 D HN 1.909 nan 8.370 nan 0.000 0.432 430 G N 1.694 110.509 108.800 0.026 0.000 2.168 430 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 430 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 430 G C 0.610 175.513 174.900 0.006 0.000 0.997 430 G CA 0.082 45.195 45.100 0.021 0.000 0.708 430 G HN 0.430 nan 8.290 nan 0.000 0.520 431 K N 0.305 120.699 120.400 -0.009 0.000 2.681 431 K HA 0.407 4.727 4.320 -0.001 0.000 0.211 431 K C 1.910 178.482 176.600 -0.047 0.000 1.075 431 K CA 0.055 56.322 56.287 -0.033 0.000 1.141 431 K CB 0.703 33.172 32.500 -0.051 0.000 0.896 431 K HN 0.283 nan 8.250 nan 0.000 0.470 432 V N 0.820 120.734 119.914 0.001 0.000 2.343 432 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 432 V C 2.395 178.509 176.094 0.032 0.000 1.051 432 V CA 2.284 64.615 62.300 0.051 0.000 1.036 432 V CB -0.522 31.381 31.823 0.133 0.000 0.654 432 V HN 0.399 nan 8.190 nan 0.000 0.451 433 A N -0.137 122.689 122.820 0.010 0.000 1.908 433 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 433 A C 2.117 179.679 177.584 -0.037 0.000 1.181 433 A CA 2.035 54.069 52.037 -0.005 0.000 0.627 433 A CB -0.478 18.517 19.000 -0.007 0.000 0.818 433 A HN 0.564 nan 8.150 nan 0.000 0.445 434 E N -0.250 119.916 120.200 -0.058 0.000 2.077 434 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 434 E C 2.243 178.749 176.600 -0.157 0.000 0.989 434 E CA 1.278 57.623 56.400 -0.093 0.000 0.800 434 E CB -0.188 29.461 29.700 -0.086 0.000 0.746 434 E HN 0.589 nan 8.360 nan 0.000 0.452 435 R N -0.209 120.192 120.500 -0.166 0.000 2.115 435 R HA -0.054 4.286 4.340 -0.001 0.000 0.226 435 R C 1.936 178.119 176.300 -0.195 0.000 1.100 435 R CA 0.621 56.568 56.100 -0.255 0.000 0.980 435 R CB -0.253 29.863 30.300 -0.306 0.000 0.875 435 R HN 0.110 nan 8.270 nan 0.000 0.445 436 L N 0.543 121.742 121.223 -0.040 0.000 2.083 436 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 436 L C 2.128 178.976 176.870 -0.037 0.000 1.083 436 L CA 1.304 56.137 54.840 -0.012 0.000 0.752 436 L CB -0.629 41.438 42.059 0.014 0.000 0.899 436 L HN 0.169 nan 8.230 nan 0.000 0.433 437 L N -0.815 120.350 121.223 -0.097 0.000 2.109 437 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 437 L C 2.048 178.812 176.870 -0.177 0.000 1.086 437 L CA 1.607 56.384 54.840 -0.106 0.000 0.760 437 L CB -0.861 41.143 42.059 -0.093 0.000 0.910 437 L HN 0.259 nan 8.230 nan 0.000 0.437 438 D N -1.338 118.860 120.400 -0.337 0.000 2.123 438 D HA -0.274 4.365 4.640 -0.001 0.000 0.196 438 D C 1.980 178.081 176.300 -0.332 0.000 0.992 438 D CA 1.744 55.456 54.000 -0.481 0.000 0.833 438 D CB -0.280 39.844 40.800 -1.126 0.000 0.954 438 D HN 0.497 nan 8.370 nan 0.000 0.455 439 Y N 2.057 122.073 120.300 -0.474 0.000 2.089 439 Y HA -0.269 4.281 4.550 -0.001 0.000 0.282 439 Y C 2.558 178.472 175.900 0.023 0.000 1.139 439 Y CA 2.791 60.780 58.100 -0.186 0.000 1.123 439 Y CB -0.852 37.291 38.460 -0.529 0.000 0.980 439 Y HN 0.035 nan 8.280 nan 0.000 0.493 440 T N -1.157 113.165 114.554 -0.388 0.000 2.788 440 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 440 T C 2.023 176.584 174.700 -0.232 0.000 1.044 440 T CA 1.534 63.378 62.100 -0.427 0.000 1.139 440 T CB -0.609 68.165 68.868 -0.156 0.000 0.867 440 T HN 0.420 nan 8.240 nan 0.000 0.454 441 R N 1.027 121.446 120.500 -0.135 0.000 2.096 441 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 441 R C 2.431 178.707 176.300 -0.039 0.000 1.127 441 R CA 1.879 57.935 56.100 -0.073 0.000 0.968 441 R CB -0.825 29.441 30.300 -0.056 0.000 0.861 441 R HN 0.446 nan 8.270 nan 0.000 0.440 442 T N 0.397 114.957 114.554 0.010 0.000 2.737 442 T HA -0.125 4.225 4.350 -0.001 0.000 0.265 442 T C 1.778 176.463 174.700 -0.025 0.000 1.038 442 T CA 1.598 63.738 62.100 0.067 0.000 1.144 442 T CB -0.251 68.802 68.868 0.307 0.000 0.866 442 T HN 0.332 nan 8.240 nan 0.000 0.434 443 V N 0.275 120.150 119.914 -0.064 0.000 2.667 443 V HA -0.076 4.043 4.120 -0.001 0.000 0.252 443 V C 1.978 178.040 176.094 -0.054 0.000 1.065 443 V CA 1.284 63.543 62.300 -0.068 0.000 1.083 443 V CB -0.900 30.875 31.823 -0.080 0.000 0.692 443 V HN 0.418 nan 8.190 nan 0.000 0.468 444 Q N 0.516 120.275 119.800 -0.070 0.000 2.331 444 Q HA 0.289 4.628 4.340 -0.001 0.000 0.203 444 Q C 2.233 178.216 176.000 -0.028 0.000 0.944 444 Q CA 1.235 57.011 55.803 -0.045 0.000 0.892 444 Q CB -0.028 28.678 28.738 -0.052 0.000 0.983 444 Q HN 0.767 nan 8.270 nan 0.000 0.482 445 A N 0.139 122.942 122.820 -0.028 0.000 2.085 445 A HA 0.179 4.499 4.320 -0.001 0.000 0.208 445 A C 0.771 178.345 177.584 -0.017 0.000 1.191 445 A CA -0.221 51.805 52.037 -0.019 0.000 0.799 445 A CB 0.211 19.202 19.000 -0.015 0.000 0.877 445 A HN 0.175 nan 8.150 nan 0.000 0.473 446 L N 1.764 122.973 121.223 -0.023 0.000 2.477 446 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 446 L C -0.550 176.328 176.870 0.013 0.000 1.157 446 L CA -0.314 54.514 54.840 -0.019 0.000 0.889 446 L CB 1.205 43.235 42.059 -0.048 0.000 1.158 446 L HN 0.048 nan 8.230 nan 0.000 0.473 447 V N 6.920 126.846 119.914 0.019 0.000 2.174 447 V HA 0.315 4.434 4.120 -0.001 0.000 0.259 447 V C 0.197 176.335 176.094 0.074 0.000 1.261 447 V CA -0.007 62.315 62.300 0.036 0.000 1.137 447 V CB -0.286 31.549 31.823 0.021 0.000 1.290 447 V HN 0.502 nan 8.190 nan 0.000 0.486 448 L N 5.469 126.769 121.223 0.127 0.000 2.434 448 L HA 0.611 4.950 4.340 -0.001 0.000 0.260 448 L C -2.438 174.598 176.870 0.277 0.000 0.983 448 L CA -1.746 53.241 54.840 0.244 0.000 0.820 448 L CB 3.630 45.860 42.059 0.285 0.000 1.361 448 L HN 0.242 nan 8.230 nan 0.000 0.410 449 P HA 0.387 nan 4.420 nan 0.000 0.279 449 P C -0.625 176.733 177.300 0.096 0.000 1.282 449 P CA -0.329 62.896 63.100 0.207 0.000 0.788 449 P CB 1.795 33.527 31.700 0.054 0.000 1.139 450 R N -0.559 119.998 120.500 0.094 0.000 3.199 450 R HA 0.181 4.521 4.340 -0.001 0.000 0.158 450 R C 1.755 178.081 176.300 0.044 0.000 1.302 450 R CA 0.092 56.226 56.100 0.057 0.000 1.139 450 R CB -0.563 29.772 30.300 0.059 0.000 1.304 450 R HN 0.342 nan 8.270 nan 0.000 0.483 451 N N 0.616 119.351 118.700 0.057 0.000 2.395 451 N HA 0.051 4.791 4.740 -0.001 0.000 0.175 451 N C 0.196 175.739 175.510 0.056 0.000 1.029 451 N CA 0.422 53.502 53.050 0.049 0.000 0.897 451 N CB 0.397 38.914 38.487 0.050 0.000 0.991 451 N HN -0.066 nan 8.380 nan 0.000 0.441 452 V N 4.696 124.659 119.914 0.081 0.000 2.488 452 V HA 0.178 4.298 4.120 -0.001 0.000 0.277 452 V C -1.906 174.218 176.094 0.050 0.000 1.046 452 V CA -1.344 61.011 62.300 0.090 0.000 0.986 452 V CB 1.079 32.992 31.823 0.150 0.000 0.989 452 V HN 0.094 nan 8.190 nan 0.000 0.475 453 P HA 0.088 nan 4.420 nan 0.000 0.275 453 P C -0.445 176.825 177.300 -0.051 0.000 1.228 453 P CA -0.388 62.706 63.100 -0.011 0.000 0.786 453 P CB 0.632 32.333 31.700 0.002 0.000 0.927 454 D N 1.447 121.778 120.400 -0.115 0.000 2.487 454 D HA -0.039 4.601 4.640 -0.001 0.000 0.243 454 D C 1.311 177.541 176.300 -0.116 0.000 1.154 454 D CA 0.498 54.383 54.000 -0.191 0.000 0.876 454 D CB 0.697 41.367 40.800 -0.217 0.000 1.161 454 D HN 0.347 nan 8.370 nan 0.000 0.478 455 T N 0.983 115.473 114.554 -0.108 0.000 3.035 455 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 455 T C 0.860 175.556 174.700 -0.007 0.000 1.109 455 T CA 0.196 62.279 62.100 -0.028 0.000 1.119 455 T CB 0.110 68.977 68.868 -0.001 0.000 0.900 455 T HN 0.331 nan 8.240 nan 0.000 0.503 456 N N 1.043 119.715 118.700 -0.047 0.000 2.946 456 N HA 0.253 4.993 4.740 -0.001 0.000 0.213 456 N C -2.690 172.791 175.510 -0.048 0.000 1.440 456 N CA -1.704 51.355 53.050 0.015 0.000 0.745 456 N CB 1.493 40.000 38.487 0.034 0.000 1.471 456 N HN -0.034 nan 8.380 nan 0.000 0.569 457 P HA -0.026 nan 4.420 nan 0.000 0.233 457 P C 0.613 177.735 177.300 -0.296 0.000 1.167 457 P CA 0.714 63.651 63.100 -0.271 0.000 0.770 457 P CB 0.030 31.501 31.700 -0.382 0.000 0.837 458 Y N -0.101 120.171 120.300 -0.046 0.000 2.583 458 Y HA 0.051 4.600 4.550 -0.001 0.000 0.293 458 Y C 2.486 178.361 175.900 -0.040 0.000 1.157 458 Y CA 0.509 58.589 58.100 -0.035 0.000 1.315 458 Y CB -0.255 38.192 38.460 -0.023 0.000 1.021 458 Y HN -0.140 nan 8.280 nan 0.000 0.536 459 R N -0.710 119.820 120.500 0.048 0.000 2.225 459 R HA 0.191 4.531 4.340 -0.001 0.000 0.194 459 R C 0.672 176.946 176.300 -0.043 0.000 0.957 459 R CA 0.188 56.285 56.100 -0.004 0.000 1.042 459 R CB -0.226 30.048 30.300 -0.043 0.000 1.004 459 R HN 0.072 nan 8.270 nan 0.000 0.509 460 S N 1.119 116.773 115.700 -0.076 0.000 2.579 460 S HA 0.095 4.565 4.470 -0.001 0.000 0.275 460 S C 0.286 174.849 174.600 -0.062 0.000 1.345 460 S CA -0.093 58.053 58.200 -0.089 0.000 1.031 460 S CB 1.293 64.412 63.200 -0.135 0.000 0.892 460 S HN 0.133 nan 8.310 nan 0.000 0.529 461 S N 0.728 116.401 115.700 -0.045 0.000 2.473 461 S HA 0.560 5.030 4.470 -0.001 0.000 0.307 461 S C 0.804 175.388 174.600 -0.027 0.000 1.094 461 S CA -0.483 57.701 58.200 -0.027 0.000 1.070 461 S CB 1.185 64.380 63.200 -0.007 0.000 1.019 461 S HN 0.775 nan 8.310 nan 0.000 0.480 462 A N 4.002 126.805 122.820 -0.028 0.000 2.070 462 A HA 0.206 4.526 4.320 -0.001 0.000 0.220 462 A C 1.966 179.542 177.584 -0.013 0.000 1.159 462 A CA 1.566 53.588 52.037 -0.025 0.000 0.656 462 A CB -0.771 18.214 19.000 -0.026 0.000 0.800 462 A HN 1.225 nan 8.150 nan 0.000 0.453 463 A N -1.504 121.311 122.820 -0.009 0.000 2.238 463 A HA 0.246 4.566 4.320 -0.001 0.000 0.210 463 A C 0.517 178.099 177.584 -0.002 0.000 1.179 463 A CA 0.771 52.803 52.037 -0.007 0.000 0.827 463 A CB 0.122 19.118 19.000 -0.006 0.000 0.856 463 A HN 0.322 nan 8.150 nan 0.000 0.488 464 D N -0.756 119.653 120.400 0.015 0.000 2.386 464 D HA 0.174 4.814 4.640 -0.001 0.000 0.247 464 D C 0.614 176.954 176.300 0.067 0.000 1.336 464 D CA -0.250 53.775 54.000 0.042 0.000 0.976 464 D CB 1.443 42.287 40.800 0.073 0.000 1.257 464 D HN -0.126 nan 8.370 nan 0.000 0.570 465 V N 3.754 123.711 119.914 0.072 0.000 2.568 465 V HA -0.206 3.914 4.120 -0.001 0.000 0.253 465 V C 2.040 178.255 176.094 0.202 0.000 1.072 465 V CA 3.153 65.528 62.300 0.124 0.000 1.084 465 V CB -0.447 31.430 31.823 0.089 0.000 0.676 465 V HN 0.783 nan 8.190 nan 0.000 0.469 466 T N -2.815 111.854 114.554 0.192 0.000 3.160 466 T HA -0.085 4.264 4.350 -0.001 0.000 0.257 466 T C 1.444 176.212 174.700 0.113 0.000 1.147 466 T CA 1.182 63.415 62.100 0.222 0.000 1.064 466 T CB -0.597 68.535 68.868 0.440 0.000 0.949 466 T HN 0.699 nan 8.240 nan 0.000 0.526 467 T N -1.010 113.593 114.554 0.082 0.000 3.107 467 T HA 0.259 4.608 4.350 -0.001 0.000 0.249 467 T C 1.572 176.243 174.700 -0.048 0.000 1.096 467 T CA -0.462 61.636 62.100 -0.003 0.000 1.012 467 T CB -0.175 68.688 68.868 -0.009 0.000 0.977 467 T HN 0.373 nan 8.240 nan 0.000 0.527 468 R N -0.112 120.376 120.500 -0.020 0.000 2.427 468 R HA 0.397 4.736 4.340 -0.001 0.000 0.262 468 R C -0.982 174.947 176.300 -0.618 0.000 0.943 468 R CA -0.079 55.863 56.100 -0.264 0.000 1.081 468 R CB 0.247 30.379 30.300 -0.280 0.000 1.166 468 R HN 0.364 nan 8.270 nan 0.000 0.534 469 F N -0.959 118.923 119.950 -0.113 0.000 2.588 469 F HA 0.231 4.758 4.527 -0.001 0.000 0.310 469 F C 0.923 176.597 175.800 -0.210 0.000 1.082 469 F CA -1.074 56.840 58.000 -0.144 0.000 0.929 469 F CB 1.729 40.642 39.000 -0.145 0.000 1.254 469 F HN -0.247 nan 8.300 nan 0.000 0.455 470 D N 0.407 120.763 120.400 -0.073 0.000 2.178 470 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 470 D C -0.011 176.129 176.300 -0.267 0.000 0.974 470 D CA 1.491 55.383 54.000 -0.180 0.000 0.841 470 D CB 0.314 41.019 40.800 -0.157 0.000 0.953 470 D HN 0.413 nan 8.370 nan 0.000 0.478 471 E N 0.275 120.263 120.200 -0.353 0.000 2.275 471 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 471 E C -0.839 175.514 176.600 -0.411 0.000 0.882 471 E CA -0.669 55.449 56.400 -0.470 0.000 0.758 471 E CB 3.015 32.267 29.700 -0.746 0.000 1.195 471 E HN -0.239 nan 8.360 nan 0.000 0.419 472 V N 2.905 122.532 119.914 -0.479 0.000 2.638 472 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 472 V C -0.995 174.874 176.094 -0.374 0.000 1.052 472 V CA -0.770 61.347 62.300 -0.305 0.000 0.885 472 V CB 1.192 32.930 31.823 -0.141 0.000 0.999 472 V HN 0.523 nan 8.190 nan 0.000 0.424 473 F N 3.339 123.367 119.950 0.131 0.000 2.507 473 F HA 0.611 5.137 4.527 -0.001 0.000 0.325 473 F C -0.661 175.562 175.800 0.706 0.000 1.116 473 F CA -0.418 57.837 58.000 0.424 0.000 0.930 473 F CB 2.036 41.264 39.000 0.379 0.000 1.146 473 F HN 0.509 nan 8.300 nan 0.000 0.447 474 W N 7.180 128.862 121.300 0.637 0.000 2.554 474 W HA 0.569 5.228 4.660 -0.001 0.000 0.324 474 W C -2.151 174.686 176.519 0.530 0.000 1.018 474 W CA -2.141 55.437 57.345 0.389 0.000 1.243 474 W CB 1.427 30.909 29.460 0.037 0.000 1.345 474 W HN 0.388 nan 8.180 nan 0.000 0.441 475 F N 3.380 123.791 119.950 0.767 0.000 2.578 475 F HA 0.954 5.481 4.527 -0.000 0.000 0.311 475 F C 0.038 175.874 175.800 0.060 0.000 1.094 475 F CA -1.329 56.922 58.000 0.418 0.000 0.923 475 F CB 1.444 40.682 39.000 0.396 0.000 1.230 475 F HN 0.557 nan 8.300 nan 0.000 0.450 476 G N 0.828 109.384 108.800 -0.407 0.000 2.317 476 G HA2 0.294 4.254 3.960 -0.001 0.000 0.293 476 G HA3 0.294 4.254 3.960 -0.001 0.000 0.293 476 G C -2.372 172.019 174.900 -0.848 0.000 1.287 476 G CA -0.907 43.804 45.100 -0.648 0.000 0.850 476 G HN 0.773 nan 8.290 nan 0.000 0.515 477 D N 0.206 120.246 120.400 -0.600 0.000 2.468 477 D HA 0.411 5.051 4.640 -0.001 0.000 0.218 477 D C 0.437 176.539 176.300 -0.329 0.000 1.155 477 D CA -0.674 53.096 54.000 -0.383 0.000 0.924 477 D CB 0.064 40.633 40.800 -0.385 0.000 1.029 477 D HN 0.111 nan 8.370 nan 0.000 0.515 478 F N 1.981 121.880 119.950 -0.085 0.000 2.780 478 F HA 0.103 4.630 4.527 -0.001 0.000 0.299 478 F C 1.620 177.417 175.800 -0.004 0.000 1.146 478 F CA -0.293 57.567 58.000 -0.234 0.000 1.428 478 F CB -0.400 38.534 39.000 -0.111 0.000 1.115 478 F HN 0.360 nan 8.300 nan 0.000 0.583 479 N N -0.485 118.319 118.700 0.174 0.000 2.741 479 N HA -0.240 4.500 4.740 -0.001 0.000 0.251 479 N C -0.482 175.027 175.510 -0.001 0.000 1.112 479 N CA 0.499 53.594 53.050 0.076 0.000 0.750 479 N CB -1.685 36.832 38.487 0.050 0.000 1.119 479 N HN 0.147 nan 8.380 nan 0.000 0.561 480 F N 0.984 121.070 119.950 0.225 0.000 2.429 480 F HA 0.300 4.827 4.527 -0.001 0.000 0.348 480 F C 1.617 177.518 175.800 0.169 0.000 1.109 480 F CA 0.157 58.269 58.000 0.186 0.000 1.232 480 F CB 0.652 39.759 39.000 0.179 0.000 1.157 480 F HN -0.247 nan 8.300 nan 0.000 0.564 481 R N 2.173 122.855 120.500 0.303 0.000 2.875 481 R HA 0.579 4.919 4.340 -0.001 0.000 0.251 481 R C -0.956 175.468 176.300 0.207 0.000 1.123 481 R CA -1.182 55.047 56.100 0.213 0.000 1.064 481 R CB 0.898 31.283 30.300 0.141 0.000 1.205 481 R HN 0.589 nan 8.270 nan 0.000 0.503 482 L N 1.461 122.775 121.223 0.153 0.000 2.290 482 L HA 0.245 4.585 4.340 -0.001 0.000 0.284 482 L C 0.806 177.739 176.870 0.105 0.000 1.078 482 L CA -0.475 54.450 54.840 0.142 0.000 0.815 482 L CB 1.226 43.337 42.059 0.086 0.000 1.162 482 L HN 0.707 nan 8.230 nan 0.000 0.435 483 S N 2.071 117.863 115.700 0.154 0.000 2.585 483 S HA 0.695 5.164 4.470 -0.001 0.000 0.273 483 S C 0.407 175.056 174.600 0.083 0.000 1.339 483 S CA 0.071 58.352 58.200 0.135 0.000 1.028 483 S CB 1.443 64.749 63.200 0.178 0.000 0.906 483 S HN 1.144 nan 8.310 nan 0.000 0.528 488 V N 2.384 122.244 119.914 -0.091 0.000 2.324 488 V HA -0.195 3.925 4.120 -0.001 0.000 0.250 488 V C 2.550 178.532 176.094 -0.186 0.000 1.060 488 V CA 2.229 64.455 62.300 -0.124 0.000 1.042 488 V CB -0.780 30.967 31.823 -0.127 0.000 0.650 488 V HN 0.410 nan 8.190 nan 0.000 0.450 489 V N -0.532 119.270 119.914 -0.187 0.000 2.453 489 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 489 V C 1.024 177.022 176.094 -0.159 0.000 1.048 489 V CA 1.165 63.340 62.300 -0.207 0.000 1.049 489 V CB -0.607 31.090 31.823 -0.210 0.000 0.672 489 V HN 0.540 nan 8.190 nan 0.000 0.457 500 D N 2.686 123.115 120.400 0.049 0.000 2.359 500 D HA 0.300 4.940 4.640 -0.001 0.000 0.250 500 D C 1.022 177.355 176.300 0.055 0.000 1.264 500 D CA 0.364 54.394 54.000 0.051 0.000 0.911 500 D CB 1.874 42.699 40.800 0.042 0.000 1.056 500 D HN 0.229 nan 8.370 nan 0.000 0.499 501 V N 6.310 126.260 119.914 0.061 0.000 2.307 501 V HA -0.131 3.989 4.120 -0.001 0.000 0.245 501 V C -0.709 175.387 176.094 0.003 0.000 1.045 501 V CA 1.206 63.535 62.300 0.048 0.000 1.024 501 V CB -1.176 30.671 31.823 0.040 0.000 0.651 501 V HN 0.506 nan 8.190 nan 0.000 0.449 502 P HA -0.280 nan 4.420 nan 0.000 0.219 502 P C 1.644 178.942 177.300 -0.003 0.000 1.158 502 P CA 2.616 65.706 63.100 -0.017 0.000 0.895 502 P CB -0.180 31.527 31.700 0.010 0.000 0.792 503 A N -1.496 121.341 122.820 0.027 0.000 1.968 503 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 503 A C 2.126 179.772 177.584 0.104 0.000 1.169 503 A CA 1.135 53.202 52.037 0.050 0.000 0.638 503 A CB -1.485 17.549 19.000 0.056 0.000 0.812 503 A HN 0.154 nan 8.150 nan 0.000 0.446 504 L N -0.305 120.977 121.223 0.098 0.000 2.093 504 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 504 L C 2.109 179.074 176.870 0.159 0.000 1.085 504 L CA 1.479 56.406 54.840 0.145 0.000 0.755 504 L CB -0.425 41.708 42.059 0.124 0.000 0.904 504 L HN 0.382 nan 8.230 nan 0.000 0.435 505 L N -0.892 120.354 121.223 0.038 0.000 2.275 505 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 505 L C 2.418 179.275 176.870 -0.021 0.000 1.119 505 L CA 0.384 55.196 54.840 -0.048 0.000 0.790 505 L CB -0.578 41.379 42.059 -0.170 0.000 0.919 505 L HN 0.325 nan 8.230 nan 0.000 0.443 506 Q N -0.575 119.213 119.800 -0.021 0.000 2.297 506 Q HA -0.174 4.165 4.340 -0.001 0.000 0.208 506 Q C 1.665 177.551 176.000 -0.189 0.000 0.981 506 Q CA 1.254 56.983 55.803 -0.123 0.000 0.876 506 Q CB -0.331 28.299 28.738 -0.181 0.000 0.921 506 Q HN 0.661 nan 8.270 nan 0.000 0.446 507 H N -0.406 118.666 119.070 0.003 0.000 2.539 507 H HA 0.080 4.636 4.556 -0.001 0.000 0.269 507 H C -0.160 175.193 175.328 0.041 0.000 0.980 507 H CA -0.114 55.947 56.048 0.021 0.000 1.152 507 H CB 0.354 30.132 29.762 0.027 0.000 1.407 507 H HN 0.224 nan 8.280 nan 0.000 0.564 508 D N 1.118 121.588 120.400 0.116 0.000 2.383 508 D HA -0.020 4.619 4.640 -0.001 0.000 0.252 508 D C 1.196 177.534 176.300 0.063 0.000 1.166 508 D CA 0.074 54.138 54.000 0.107 0.000 0.879 508 D CB 1.045 41.867 40.800 0.037 0.000 1.164 508 D HN 0.135 nan 8.370 nan 0.000 0.462 509 Q N 2.211 122.088 119.800 0.128 0.000 2.124 509 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 509 Q C 1.601 177.542 176.000 -0.098 0.000 0.977 509 Q CA 0.769 56.642 55.803 0.116 0.000 0.850 509 Q CB -0.030 28.921 28.738 0.354 0.000 0.901 509 Q HN 0.571 nan 8.270 nan 0.000 0.429 510 L N 0.673 121.763 121.223 -0.222 0.000 2.027 510 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 510 L C 1.982 178.658 176.870 -0.323 0.000 1.074 510 L CA 1.492 55.990 54.840 -0.570 0.000 0.745 510 L CB -0.392 41.383 42.059 -0.473 0.000 0.898 510 L HN 0.173 nan 8.230 nan 0.000 0.433 511 I N -0.561 119.896 120.570 -0.188 0.000 2.208 511 I HA -0.346 3.823 4.170 -0.001 0.000 0.245 511 I C 2.744 178.779 176.117 -0.137 0.000 1.097 511 I CA 1.647 62.856 61.300 -0.150 0.000 1.363 511 I CB -0.335 37.593 38.000 -0.120 0.000 1.051 511 I HN 0.321 nan 8.210 nan 0.000 0.413 512 R N 0.808 121.236 120.500 -0.120 0.000 2.073 512 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 512 R C 2.219 178.453 176.300 -0.109 0.000 1.134 512 R CA 1.406 57.449 56.100 -0.095 0.000 0.952 512 R CB -0.031 30.231 30.300 -0.063 0.000 0.850 512 R HN 0.252 nan 8.270 nan 0.000 0.433 513 E N 0.412 120.521 120.200 -0.152 0.000 2.106 513 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 513 E C 2.033 178.528 176.600 -0.175 0.000 0.984 513 E CA 1.354 57.657 56.400 -0.161 0.000 0.806 513 E CB -0.166 29.405 29.700 -0.216 0.000 0.750 513 E HN 0.484 nan 8.360 nan 0.000 0.458 514 M N 0.015 119.496 119.600 -0.198 0.000 2.159 514 M HA -0.118 4.362 4.480 -0.001 0.000 0.263 514 M C 2.425 178.658 176.300 -0.111 0.000 1.063 514 M CA 1.109 56.316 55.300 -0.156 0.000 1.110 514 M CB -0.197 32.313 32.600 -0.151 0.000 1.374 514 M HN -0.046 nan 8.290 nan 0.000 0.411 515 R N 0.898 121.336 120.500 -0.103 0.000 2.096 515 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 515 R C 1.705 177.966 176.300 -0.065 0.000 1.127 515 R CA 1.327 57.381 56.100 -0.077 0.000 0.968 515 R CB 0.022 30.279 30.300 -0.072 0.000 0.861 515 R HN 0.345 nan 8.270 nan 0.000 0.440 516 K N -1.053 119.305 120.400 -0.070 0.000 2.439 516 K HA 0.012 4.331 4.320 -0.001 0.000 0.197 516 K C 0.964 177.532 176.600 -0.052 0.000 1.041 516 K CA 0.714 56.968 56.287 -0.055 0.000 0.970 516 K CB 0.199 32.668 32.500 -0.052 0.000 0.773 516 K HN 0.453 nan 8.250 nan 0.000 0.479 517 G N 1.601 110.362 108.800 -0.066 0.000 2.143 517 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 517 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 517 G C 0.874 175.733 174.900 -0.068 0.000 0.991 517 G CA 0.701 45.767 45.100 -0.057 0.000 0.689 517 G HN 0.424 nan 8.290 nan 0.000 0.522 518 S N -1.236 114.406 115.700 -0.098 0.000 2.527 518 S HA 0.574 5.044 4.470 -0.001 0.000 0.222 518 S C 0.821 175.302 174.600 -0.198 0.000 0.985 518 S CA 0.826 58.968 58.200 -0.096 0.000 0.921 518 S CB 0.626 63.780 63.200 -0.076 0.000 0.772 518 S HN 1.249 nan 8.310 nan 0.000 0.529 519 I N -0.713 119.638 120.570 -0.365 0.000 2.918 519 I HA 0.384 4.554 4.170 -0.001 0.000 0.301 519 I C -1.231 174.350 176.117 -0.894 0.000 1.312 519 I CA -1.412 59.358 61.300 -0.882 0.000 1.007 519 I CB 1.416 38.950 38.000 -0.777 0.000 1.281 519 I HN 0.092 nan 8.210 nan 0.000 0.440 520 F N 3.446 122.501 119.950 -1.491 0.000 3.004 520 F HA -0.225 4.302 4.527 -0.000 0.000 0.264 520 F C 0.428 176.195 175.800 -0.055 0.000 0.979 520 F CA 0.431 58.019 58.000 -0.686 0.000 0.896 520 F CB -1.636 36.916 39.000 -0.746 0.000 0.813 520 F HN 0.400 nan 8.300 nan 0.000 0.804 521 K N 0.647 121.140 120.400 0.156 0.000 2.466 521 K HA 0.279 4.599 4.320 -0.001 0.000 0.278 521 K C 1.366 178.116 176.600 0.249 0.000 1.048 521 K CA 0.833 57.236 56.287 0.193 0.000 1.088 521 K CB -0.036 32.584 32.500 0.200 0.000 0.884 521 K HN 0.684 nan 8.250 nan 0.000 0.478 522 G N 2.707 111.563 108.800 0.094 0.000 2.199 522 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 522 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 522 G C -0.145 174.655 174.900 -0.166 0.000 0.982 522 G CA -0.391 44.681 45.100 -0.048 0.000 0.632 522 G HN 0.470 nan 8.290 nan 0.000 0.529 523 F N 1.252 121.143 119.950 -0.099 0.000 2.378 523 F HA 0.684 5.210 4.527 -0.000 0.000 0.325 523 F C 0.989 176.589 175.800 -0.333 0.000 1.097 523 F CA -0.128 57.741 58.000 -0.218 0.000 1.079 523 F CB 1.078 39.976 39.000 -0.170 0.000 1.240 523 F HN 0.117 nan 8.300 nan 0.000 0.519 524 Q N 0.513 120.075 119.800 -0.397 0.000 2.458 524 Q HA 0.445 4.785 4.340 -0.001 0.000 0.282 524 Q C -1.347 174.415 176.000 -0.396 0.000 1.106 524 Q CA -1.112 54.415 55.803 -0.459 0.000 0.814 524 Q CB 3.011 31.353 28.738 -0.659 0.000 1.425 524 Q HN 0.597 nan 8.270 nan 0.000 0.437 525 E N 1.068 121.173 120.200 -0.158 0.000 2.266 525 E HA 0.456 4.806 4.350 -0.001 0.000 0.268 525 E C -2.498 174.160 176.600 0.096 0.000 0.879 525 E CA -2.188 54.209 56.400 -0.004 0.000 0.762 525 E CB 1.698 31.387 29.700 -0.017 0.000 1.199 525 E HN 0.262 nan 8.360 nan 0.000 0.422 526 P HA 0.119 nan 4.420 nan 0.000 0.272 526 P C -1.142 176.242 177.300 0.140 0.000 1.240 526 P CA -0.357 62.797 63.100 0.090 0.000 0.791 526 P CB 0.439 32.075 31.700 -0.107 0.000 0.978 527 D N 0.467 120.933 120.400 0.109 0.000 2.455 527 D HA 0.083 4.723 4.640 -0.001 0.000 0.241 527 D C 0.232 176.477 176.300 -0.093 0.000 1.138 527 D CA 0.590 54.565 54.000 -0.042 0.000 0.877 527 D CB 0.048 40.799 40.800 -0.082 0.000 1.187 527 D HN 0.187 nan 8.370 nan 0.000 0.451 528 I N 2.836 123.210 120.570 -0.327 0.000 2.331 528 I HA 0.089 4.259 4.170 -0.001 0.000 0.292 528 I C 1.012 176.728 176.117 -0.669 0.000 0.998 528 I CA -0.396 60.594 61.300 -0.517 0.000 1.267 528 I CB 0.964 38.494 38.000 -0.784 0.000 1.386 528 I HN 0.384 nan 8.210 nan 0.000 0.476 529 H N 5.770 124.764 119.070 -0.127 0.000 3.058 529 H HA 0.180 4.736 4.556 -0.000 0.000 0.266 529 H C -0.205 175.165 175.328 0.069 0.000 1.135 529 H CA -0.021 56.024 56.048 -0.005 0.000 1.174 529 H CB 0.406 30.215 29.762 0.080 0.000 1.581 529 H HN 0.469 nan 8.280 nan 0.000 0.553 530 F N 0.138 120.157 119.950 0.116 0.000 2.461 530 F HA 0.593 5.119 4.527 -0.001 0.000 0.332 530 F C -0.005 175.968 175.800 0.289 0.000 1.073 530 F CA -1.381 56.711 58.000 0.154 0.000 1.017 530 F CB 0.498 39.544 39.000 0.077 0.000 1.301 530 F HN -0.324 nan 8.300 nan 0.000 0.492 531 L N 1.013 122.512 121.223 0.461 0.000 2.421 531 L HA 0.435 4.775 4.340 -0.001 0.000 0.263 531 L C -2.211 174.786 176.870 0.211 0.000 1.122 531 L CA -2.037 52.998 54.840 0.326 0.000 0.804 531 L CB 0.557 42.810 42.059 0.324 0.000 1.150 531 L HN 0.373 nan 8.230 nan 0.000 0.457 532 P HA -0.072 nan 4.420 nan 0.000 0.263 532 P C 0.117 177.464 177.300 0.078 0.000 1.175 532 P CA 0.246 62.921 63.100 -0.707 0.000 0.761 532 P CB 0.487 31.767 31.700 -0.699 0.000 0.794 533 S N 1.716 117.533 115.700 0.194 0.000 2.605 533 S HA 0.127 4.597 4.470 -0.001 0.000 0.217 533 S C -0.077 174.829 174.600 0.510 0.000 0.958 533 S CA 0.094 58.583 58.200 0.481 0.000 0.919 533 S CB -0.631 62.828 63.200 0.431 0.000 0.780 533 S HN 0.523 nan 8.310 nan 0.000 0.507 534 Y N 0.802 121.128 120.300 0.044 0.000 2.592 534 Y HA 0.530 5.080 4.550 -0.001 0.000 0.334 534 Y C -1.341 174.424 175.900 -0.225 0.000 1.136 534 Y CA -1.274 56.733 58.100 -0.156 0.000 1.042 534 Y CB 1.230 39.535 38.460 -0.258 0.000 1.325 534 Y HN 0.036 nan 8.280 nan 0.000 0.457 535 K N 4.545 124.470 120.400 -0.790 0.000 2.206 535 K HA 0.544 4.864 4.320 -0.001 0.000 0.264 535 K C -1.911 174.360 176.600 -0.548 0.000 0.967 535 K CA -0.380 55.200 56.287 -1.178 0.000 0.844 535 K CB 0.713 32.263 32.500 -1.584 0.000 1.099 535 K HN 0.570 nan 8.250 nan 0.000 0.441 536 F N 1.839 121.658 119.950 -0.220 0.000 2.458 536 F HA 0.221 4.748 4.527 -0.000 0.000 0.330 536 F C 0.539 176.267 175.800 -0.120 0.000 1.082 536 F CA -0.639 57.257 58.000 -0.175 0.000 0.995 536 F CB 1.259 40.158 39.000 -0.168 0.000 1.170 536 F HN 0.474 nan 8.300 nan 0.000 0.478 537 D N 2.586 123.047 120.400 0.102 0.000 2.455 537 D HA 0.106 4.746 4.640 -0.001 0.000 0.241 537 D C 0.223 176.563 176.300 0.067 0.000 1.138 537 D CA 0.381 54.414 54.000 0.055 0.000 0.877 537 D CB 0.932 41.750 40.800 0.030 0.000 1.187 537 D HN 0.276 nan 8.370 nan 0.000 0.451 538 I N 1.169 121.768 120.570 0.049 0.000 2.598 538 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 538 I C 1.624 177.753 176.117 0.021 0.000 1.140 538 I CA 0.547 61.874 61.300 0.045 0.000 1.420 538 I CB 0.323 38.348 38.000 0.041 0.000 1.387 538 I HN 0.660 nan 8.210 nan 0.000 0.553 539 G N 4.556 113.361 108.800 0.007 0.000 2.143 539 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 539 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 539 G C 0.084 174.965 174.900 -0.032 0.000 0.991 539 G CA -0.088 45.004 45.100 -0.013 0.000 0.689 539 G HN 0.603 nan 8.290 nan 0.000 0.522 540 K N -1.048 119.328 120.400 -0.040 0.000 2.536 540 K HA 0.366 4.686 4.320 -0.001 0.000 0.269 540 K C -0.533 176.019 176.600 -0.079 0.000 0.965 540 K CA -0.929 55.331 56.287 -0.046 0.000 0.860 540 K CB 1.420 33.913 32.500 -0.011 0.000 1.423 540 K HN -0.084 nan 8.250 nan 0.000 0.438 541 D N 1.260 121.610 120.400 -0.082 0.000 2.339 541 D HA -0.019 4.621 4.640 -0.001 0.000 0.217 541 D C 0.026 176.332 176.300 0.011 0.000 1.050 541 D CA 0.594 54.527 54.000 -0.112 0.000 0.856 541 D CB 0.500 41.234 40.800 -0.109 0.000 0.922 541 D HN 0.589 nan 8.370 nan 0.000 0.518 542 T N -1.385 113.178 114.554 0.015 0.000 2.910 542 T HA 0.250 4.599 4.350 -0.001 0.000 0.293 542 T C 0.296 174.946 174.700 -0.083 0.000 1.015 542 T CA -0.588 61.502 62.100 -0.017 0.000 1.094 542 T CB 0.916 69.792 68.868 0.013 0.000 0.968 542 T HN -0.137 nan 8.240 nan 0.000 0.521 543 Y N 0.707 120.972 120.300 -0.058 0.000 2.300 543 Y HA 0.281 4.830 4.550 -0.000 0.000 0.328 543 Y C 1.442 177.244 175.900 -0.164 0.000 1.270 543 Y CA -0.430 57.520 58.100 -0.251 0.000 1.352 543 Y CB 0.257 38.508 38.460 -0.349 0.000 1.286 543 Y HN 0.774 nan 8.280 nan 0.000 0.536 552 P HA 0.593 nan 4.420 nan 0.000 0.267 552 P C -0.670 176.475 177.300 -0.259 0.000 1.200 552 P CA -0.064 62.742 63.100 -0.490 0.000 0.772 552 P CB 0.587 31.718 31.700 -0.949 0.000 0.855 553 S N 0.577 116.188 115.700 -0.149 0.000 2.596 553 S HA 0.378 4.848 4.470 -0.001 0.000 0.270 553 S C -1.307 173.259 174.600 -0.057 0.000 1.155 553 S CA -0.424 57.763 58.200 -0.022 0.000 0.827 553 S CB 0.591 63.882 63.200 0.151 0.000 1.130 553 S HN 0.210 nan 8.310 nan 0.000 0.467 554 Y N 2.190 122.584 120.300 0.157 0.000 2.736 554 Y HA 0.149 4.698 4.550 -0.001 0.000 0.339 554 Y C 2.065 178.112 175.900 0.245 0.000 1.301 554 Y CA -0.321 57.900 58.100 0.201 0.000 1.676 554 Y CB -0.453 38.082 38.460 0.125 0.000 1.725 554 Y HN 0.815 nan 8.280 nan 0.000 0.466 555 T N -3.716 111.033 114.554 0.324 0.000 3.023 555 T HA -0.016 4.334 4.350 -0.001 0.000 0.266 555 T C 0.221 175.066 174.700 0.241 0.000 1.093 555 T CA 0.392 62.648 62.100 0.260 0.000 1.129 555 T CB 0.084 69.019 68.868 0.111 0.000 0.899 555 T HN 0.256 nan 8.240 nan 0.000 0.491 556 D N 2.098 122.672 120.400 0.290 0.000 2.344 556 D HA 0.471 5.110 4.640 -0.001 0.000 0.239 556 D C -0.164 176.331 176.300 0.324 0.000 1.064 556 D CA -0.514 53.613 54.000 0.212 0.000 0.829 556 D CB 1.578 42.522 40.800 0.240 0.000 1.129 556 D HN 0.184 nan 8.370 nan 0.000 0.506 557 R N 0.761 121.438 120.500 0.295 0.000 2.774 557 R HA 0.619 4.958 4.340 -0.001 0.000 0.272 557 R C -1.076 175.551 176.300 0.545 0.000 1.000 557 R CA -1.037 55.368 56.100 0.508 0.000 0.906 557 R CB 1.931 32.550 30.300 0.531 0.000 1.227 557 R HN 0.161 nan 8.270 nan 0.000 0.468 558 V N 3.086 123.358 119.914 0.598 0.000 2.483 558 V HA 0.501 4.620 4.120 -0.001 0.000 0.297 558 V C -0.218 176.095 176.094 0.364 0.000 1.027 558 V CA -0.719 61.904 62.300 0.538 0.000 0.855 558 V CB 1.845 33.986 31.823 0.529 0.000 0.995 558 V HN 0.442 nan 8.190 nan 0.000 0.424 559 L N 5.506 126.941 121.223 0.353 0.000 2.342 559 L HA 0.740 5.079 4.340 -0.001 0.000 0.271 559 L C -0.943 176.188 176.870 0.436 0.000 1.008 559 L CA -0.889 54.066 54.840 0.192 0.000 0.818 559 L CB 1.996 43.868 42.059 -0.311 0.000 1.296 559 L HN 0.781 nan 8.230 nan 0.000 0.427 560 Y N 0.135 120.548 120.300 0.187 0.000 2.524 560 Y HA 0.815 5.365 4.550 -0.000 0.000 0.347 560 Y C -0.940 174.773 175.900 -0.311 0.000 1.005 560 Y CA -1.338 56.648 58.100 -0.189 0.000 1.025 560 Y CB 1.567 39.681 38.460 -0.576 0.000 1.275 560 Y HN 0.568 nan 8.280 nan 0.000 0.460 561 R N 1.968 122.117 120.500 -0.586 0.000 2.651 561 R HA 0.774 5.114 4.340 -0.001 0.000 0.278 561 R C -1.643 174.368 176.300 -0.481 0.000 1.010 561 R CA -0.525 55.127 56.100 -0.746 0.000 0.896 561 R CB 2.006 31.451 30.300 -1.425 0.000 1.211 561 R HN 1.088 nan 8.270 nan 0.000 0.456 562 S N 2.158 117.659 115.700 -0.333 0.000 2.570 562 S HA 0.403 4.873 4.470 -0.001 0.000 0.286 562 S C 0.414 174.867 174.600 -0.245 0.000 1.099 562 S CA -1.062 56.983 58.200 -0.259 0.000 0.913 562 S CB 2.249 65.355 63.200 -0.157 0.000 1.085 562 S HN 0.799 nan 8.310 nan 0.000 0.480 563 R N 0.043 120.367 120.500 -0.293 0.000 2.115 563 R HA 0.034 4.373 4.340 -0.001 0.000 0.230 563 R C -0.140 175.897 176.300 -0.438 0.000 1.111 563 R CA 1.177 57.035 56.100 -0.405 0.000 0.976 563 R CB -0.232 29.720 30.300 -0.580 0.000 0.870 563 R HN 0.703 nan 8.270 nan 0.000 0.445 564 H N -0.048 118.975 119.070 -0.078 0.000 2.511 564 H HA 0.200 4.756 4.556 -0.000 0.000 0.328 564 H C -0.725 174.576 175.328 -0.045 0.000 1.044 564 H CA -0.822 55.194 56.048 -0.053 0.000 1.212 564 H CB 1.450 31.184 29.762 -0.045 0.000 1.428 564 H HN -0.156 nan 8.280 nan 0.000 0.483 565 K N 1.912 122.355 120.400 0.071 0.000 2.530 565 K HA -0.005 4.315 4.320 -0.001 0.000 0.280 565 K C 0.928 177.562 176.600 0.057 0.000 1.004 565 K CA 1.306 57.618 56.287 0.041 0.000 1.071 565 K CB 0.013 32.529 32.500 0.028 0.000 0.876 565 K HN 1.050 nan 8.250 nan 0.000 0.487 566 G N 3.604 112.440 108.800 0.061 0.000 2.179 566 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 566 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 566 G C 0.518 175.457 174.900 0.064 0.000 0.977 566 G CA 0.463 45.603 45.100 0.066 0.000 0.641 566 G HN 0.817 nan 8.290 nan 0.000 0.533 567 D N 0.072 120.508 120.400 0.061 0.000 2.178 567 D HA 0.058 4.698 4.640 -0.001 0.000 0.201 567 D C 1.342 177.677 176.300 0.059 0.000 0.980 567 D CA 0.970 54.999 54.000 0.049 0.000 0.842 567 D CB 0.079 40.897 40.800 0.029 0.000 0.948 567 D HN 0.595 nan 8.370 nan 0.000 0.472 568 I N 0.530 121.141 120.570 0.067 0.000 2.362 568 I HA 0.219 4.389 4.170 -0.001 0.000 0.289 568 I C -0.783 175.363 176.117 0.049 0.000 0.994 568 I CA -0.526 60.809 61.300 0.059 0.000 1.158 568 I CB 1.944 39.913 38.000 -0.052 0.000 1.315 568 I HN -0.173 nan 8.210 nan 0.000 0.451 569 C N 7.597 126.955 119.300 0.097 0.000 2.293 569 C HA 0.420 4.880 4.460 -0.001 0.000 0.323 569 C C -2.316 172.719 174.990 0.074 0.000 1.240 569 C CA -1.540 57.522 59.018 0.073 0.000 1.497 569 C CB 0.799 28.578 27.740 0.065 0.000 2.171 569 C HN 0.433 nan 8.230 nan 0.000 0.465 570 P HA 0.179 nan 4.420 nan 0.000 0.271 570 P C 0.414 177.635 177.300 -0.133 0.000 1.216 570 P CA 0.235 63.205 63.100 -0.217 0.000 0.771 570 P CB 0.829 32.409 31.700 -0.199 0.000 0.864 571 V N 1.011 120.815 119.914 -0.184 0.000 2.908 571 V HA 0.131 4.251 4.120 -0.001 0.000 0.240 571 V C 0.829 176.908 176.094 -0.024 0.000 1.117 571 V CA 1.082 63.358 62.300 -0.040 0.000 1.133 571 V CB 0.432 32.286 31.823 0.052 0.000 0.857 571 V HN 0.637 nan 8.190 nan 0.000 0.478 572 S N -1.175 114.464 115.700 -0.100 0.000 2.537 572 S HA 0.638 5.107 4.470 -0.001 0.000 0.271 572 S C -2.399 172.151 174.600 -0.083 0.000 1.148 572 S CA -0.377 57.809 58.200 -0.023 0.000 0.868 572 S CB 1.921 65.154 63.200 0.054 0.000 1.115 572 S HN 0.201 nan 8.310 nan 0.000 0.461 573 Y N 2.293 122.474 120.300 -0.198 0.000 2.330 573 Y HA 0.733 5.282 4.550 -0.001 0.000 0.324 573 Y C -0.611 175.109 175.900 -0.299 0.000 1.093 573 Y CA -0.494 57.447 58.100 -0.265 0.000 1.103 573 Y CB 1.558 40.011 38.460 -0.012 0.000 1.183 573 Y HN 0.749 nan 8.280 nan 0.000 0.433 574 S N 2.615 117.736 115.700 -0.966 0.000 2.643 574 S HA 0.783 5.253 4.470 -0.001 0.000 0.270 574 S C -1.235 172.541 174.600 -1.372 0.000 1.166 574 S CA -0.200 57.314 58.200 -1.144 0.000 0.815 574 S CB 0.940 63.813 63.200 -0.544 0.000 1.139 574 S HN 0.859 nan 8.310 nan 0.000 0.472 575 S N -0.198 114.875 115.700 -1.046 0.000 2.745 575 S HA 0.627 5.097 4.470 -0.001 0.000 0.292 575 S C -0.262 174.293 174.600 -0.076 0.000 1.133 575 S CA -0.660 57.244 58.200 -0.494 0.000 0.998 575 S CB 1.086 64.089 63.200 -0.328 0.000 1.087 575 S HN 0.899 nan 8.310 nan 0.000 0.551 576 C N 2.848 122.146 119.300 -0.004 0.000 2.248 576 C HA 0.589 5.049 4.460 -0.001 0.000 0.320 576 C C -1.671 173.247 174.990 -0.120 0.000 1.065 576 C CA -1.917 57.109 59.018 0.015 0.000 1.558 576 C CB -0.300 27.456 27.740 0.028 0.000 1.787 576 C HN 0.771 nan 8.230 nan 0.000 0.426 577 P HA 0.022 nan 4.420 nan 0.000 0.225 577 P C 1.555 178.741 177.300 -0.189 0.000 1.148 577 P CA 1.425 64.416 63.100 -0.181 0.000 0.779 577 P CB 0.033 31.661 31.700 -0.120 0.000 0.780 578 G N -0.024 108.693 108.800 -0.138 0.000 2.422 578 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 578 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 578 G C 0.681 175.485 174.900 -0.160 0.000 1.140 578 G CA 0.190 45.215 45.100 -0.124 0.000 0.775 578 G HN 0.177 nan 8.290 nan 0.000 0.545 579 I N 1.180 121.609 120.570 -0.235 0.000 2.308 579 I HA 0.251 4.420 4.170 -0.001 0.000 0.293 579 I C 0.328 176.308 176.117 -0.227 0.000 1.078 579 I CA 0.117 61.241 61.300 -0.293 0.000 1.292 579 I CB 1.153 38.785 38.000 -0.614 0.000 1.423 579 I HN 0.109 nan 8.210 nan 0.000 0.493 580 K N 2.829 123.160 120.400 -0.115 0.000 2.506 580 K HA 0.083 4.403 4.320 -0.001 0.000 0.204 580 K C 1.349 177.967 176.600 0.029 0.000 1.045 580 K CA 0.099 56.335 56.287 -0.084 0.000 1.074 580 K CB 0.664 33.092 32.500 -0.121 0.000 0.842 580 K HN 0.646 nan 8.250 nan 0.000 0.514 581 T N -1.664 112.962 114.554 0.119 0.000 3.085 581 T HA -0.044 4.306 4.350 -0.001 0.000 0.263 581 T C 1.101 175.897 174.700 0.160 0.000 1.127 581 T CA 0.323 62.511 62.100 0.148 0.000 1.103 581 T CB -0.031 68.953 68.868 0.193 0.000 0.921 581 T HN 0.099 nan 8.240 nan 0.000 0.510 582 S N 1.223 117.072 115.700 0.249 0.000 2.715 582 S HA 0.428 4.898 4.470 -0.001 0.000 0.307 582 S C 0.318 175.066 174.600 0.247 0.000 1.119 582 S CA -0.297 58.023 58.200 0.200 0.000 0.937 582 S CB 1.832 65.117 63.200 0.142 0.000 1.150 582 S HN 0.219 nan 8.310 nan 0.000 0.521 583 D N -0.769 119.789 120.400 0.264 0.000 2.363 583 D HA 0.000 4.640 4.640 -0.001 0.000 0.220 583 D C 0.220 176.732 176.300 0.354 0.000 0.994 583 D CA 0.642 54.798 54.000 0.260 0.000 0.890 583 D CB -0.587 40.313 40.800 0.166 0.000 0.906 583 D HN 0.622 nan 8.370 nan 0.000 0.530 584 H N 0.444 119.768 119.070 0.424 0.000 2.499 584 H HA 0.408 4.964 4.556 -0.001 0.000 0.340 584 H C 0.386 175.955 175.328 0.401 0.000 1.148 584 H CA -0.800 55.535 56.048 0.477 0.000 1.215 584 H CB 1.368 31.343 29.762 0.355 0.000 1.529 584 H HN -0.199 nan 8.280 nan 0.000 0.510 585 R N 2.326 123.065 120.500 0.399 0.000 2.404 585 R HA 0.265 4.605 4.340 -0.001 0.000 0.291 585 R C -2.482 173.864 176.300 0.076 0.000 1.025 585 R CA -2.397 53.755 56.100 0.086 0.000 0.991 585 R CB 0.313 30.602 30.300 -0.019 0.000 1.053 585 R HN 0.426 nan 8.270 nan 0.000 0.479 586 P HA 0.028 nan 4.420 nan 0.000 0.266 586 P C -0.538 176.778 177.300 0.027 0.000 1.195 586 P CA -0.005 62.958 63.100 -0.229 0.000 0.768 586 P CB 0.575 31.820 31.700 -0.758 0.000 0.838 587 V N 4.405 124.407 119.914 0.147 0.000 2.604 587 V HA 0.558 4.677 4.120 -0.001 0.000 0.305 587 V C -0.516 175.695 176.094 0.194 0.000 1.043 587 V CA -0.328 61.994 62.300 0.036 0.000 0.888 587 V CB 1.143 32.997 31.823 0.052 0.000 0.995 587 V HN 0.538 nan 8.190 nan 0.000 0.429 588 Y N 1.779 122.059 120.300 -0.033 0.000 2.588 588 Y HA 0.951 5.501 4.550 -0.000 0.000 0.343 588 Y C -0.108 175.775 175.900 -0.029 0.000 1.065 588 Y CA -1.216 56.807 58.100 -0.127 0.000 1.038 588 Y CB 2.028 40.219 38.460 -0.449 0.000 1.297 588 Y HN 0.710 nan 8.280 nan 0.000 0.467 589 G N 2.266 111.044 108.800 -0.037 0.000 2.617 589 G HA2 0.618 4.578 3.960 -0.001 0.000 0.306 589 G HA3 0.618 4.578 3.960 -0.001 0.000 0.306 589 G C -1.957 172.752 174.900 -0.317 0.000 1.360 589 G CA -1.147 43.838 45.100 -0.191 0.000 0.983 589 G HN 0.761 nan 8.290 nan 0.000 0.496 590 L N 1.260 122.238 121.223 -0.407 0.000 2.307 590 L HA 0.660 4.999 4.340 -0.001 0.000 0.284 590 L C -0.839 175.754 176.870 -0.462 0.000 1.023 590 L CA -0.644 54.076 54.840 -0.201 0.000 0.810 590 L CB 1.475 43.549 42.059 0.025 0.000 1.231 590 L HN 0.383 nan 8.230 nan 0.000 0.423 591 F N 1.071 121.048 119.950 0.046 0.000 2.603 591 F HA 0.599 5.126 4.527 -0.001 0.000 0.317 591 F C 0.040 175.887 175.800 0.078 0.000 1.066 591 F CA -0.855 57.171 58.000 0.043 0.000 0.941 591 F CB 1.900 40.935 39.000 0.060 0.000 1.291 591 F HN 0.257 nan 8.300 nan 0.000 0.472 592 R N 1.217 121.870 120.500 0.253 0.000 2.494 592 R HA 0.766 5.105 4.340 -0.001 0.000 0.305 592 R C -1.719 174.700 176.300 0.199 0.000 0.959 592 R CA -0.861 55.345 56.100 0.178 0.000 0.864 592 R CB 2.289 32.634 30.300 0.075 0.000 1.159 592 R HN 0.418 nan 8.270 nan 0.000 0.446 593 V N 3.687 123.723 119.914 0.204 0.000 2.531 593 V HA 0.278 4.398 4.120 -0.001 0.000 0.301 593 V C -0.111 176.074 176.094 0.151 0.000 1.034 593 V CA -1.052 61.378 62.300 0.216 0.000 0.865 593 V CB 2.007 34.054 31.823 0.374 0.000 0.995 593 V HN 0.639 nan 8.190 nan 0.000 0.424 594 K N 2.493 122.950 120.400 0.095 0.000 2.401 594 K HA 0.502 4.821 4.320 -0.001 0.000 0.278 594 K C -0.559 176.079 176.600 0.064 0.000 1.018 594 K CA -0.041 56.280 56.287 0.056 0.000 0.981 594 K CB 1.694 34.212 32.500 0.030 0.000 0.933 594 K HN 0.441 nan 8.250 nan 0.000 0.477 595 V N 3.493 123.428 119.914 0.035 0.000 2.914 595 V HA 0.520 4.640 4.120 -0.001 0.000 0.314 595 V C -1.159 174.928 176.094 -0.012 0.000 1.084 595 V CA -0.789 61.547 62.300 0.061 0.000 0.963 595 V CB 1.826 33.690 31.823 0.069 0.000 1.025 595 V HN 0.757 nan 8.190 nan 0.000 0.432 596 R N 4.454 124.967 120.500 0.021 0.000 2.807 596 R HA 0.581 4.921 4.340 -0.001 0.000 0.276 596 R C -2.815 173.498 176.300 0.022 0.000 0.979 596 R CA -2.023 54.074 56.100 -0.006 0.000 0.928 596 R CB 1.989 32.294 30.300 0.009 0.000 1.191 596 R HN 0.467 nan 8.270 nan 0.000 0.471 597 P HA 0.057 nan 4.420 nan 0.000 0.267 597 P C -0.375 177.001 177.300 0.126 0.000 1.200 597 P CA 0.041 63.179 63.100 0.063 0.000 0.772 597 P CB 0.740 32.457 31.700 0.029 0.000 0.855 598 G N 1.656 110.568 108.800 0.186 0.000 3.209 598 G HA2 0.709 4.669 3.960 -0.001 0.000 0.236 598 G HA3 0.709 4.669 3.960 -0.001 0.000 0.236 598 G C -1.035 173.936 174.900 0.118 0.000 1.329 598 G CA -0.758 44.430 45.100 0.147 0.000 1.015 598 G HN 0.357 nan 8.290 nan 0.000 0.571 599 R N -1.243 119.316 120.500 0.098 0.000 2.837 599 R HA 0.358 4.698 4.340 -0.001 0.000 0.271 599 R C -0.611 175.735 176.300 0.077 0.000 0.993 599 R CA -0.772 55.377 56.100 0.081 0.000 0.931 599 R CB 2.110 32.450 30.300 0.067 0.000 1.206 599 R HN 0.381 nan 8.270 nan 0.000 0.474 600 D N 0.428 120.869 120.400 0.069 0.000 2.350 600 D HA -0.065 4.575 4.640 -0.001 0.000 0.213 600 D C 0.149 176.484 176.300 0.058 0.000 1.031 600 D CA 0.560 54.599 54.000 0.065 0.000 0.861 600 D CB 0.160 40.997 40.800 0.062 0.000 0.926 600 D HN 0.405 nan 8.370 nan 0.000 0.520 601 N N 1.635 120.368 118.700 0.054 0.000 3.091 601 N HA 0.030 4.770 4.740 -0.001 0.000 0.301 601 N C 0.234 175.773 175.510 0.050 0.000 1.325 601 N CA -0.126 52.952 53.050 0.047 0.000 1.143 601 N CB -0.679 37.833 38.487 0.041 0.000 1.450 601 N HN 0.309 nan 8.380 nan 0.000 0.542 602 I N -4.829 115.775 120.570 0.057 0.000 3.145 602 I HA 0.682 4.852 4.170 -0.001 0.000 0.313 602 I C -2.795 173.359 176.117 0.063 0.000 1.122 602 I CA -2.923 58.414 61.300 0.062 0.000 0.987 602 I CB 1.714 39.760 38.000 0.077 0.000 1.236 602 I HN -0.298 nan 8.210 nan 0.000 0.453 603 P HA 0.377 nan 4.420 nan 0.000 0.271 603 P C -1.099 176.245 177.300 0.073 0.000 1.233 603 P CA 0.184 63.322 63.100 0.063 0.000 0.764 603 P CB 0.486 32.224 31.700 0.064 0.000 0.825 604 L N 2.147 123.406 121.223 0.060 0.000 2.325 604 L HA 0.499 4.839 4.340 -0.001 0.000 0.278 604 L C 1.560 178.450 176.870 0.034 0.000 1.023 604 L CA -0.738 54.137 54.840 0.059 0.000 0.811 604 L CB 1.504 43.598 42.059 0.058 0.000 1.249 604 L HN 0.316 nan 8.230 nan 0.000 0.431 605 A N 3.147 125.976 122.820 0.016 0.000 1.902 605 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 605 A C 1.492 179.037 177.584 -0.064 0.000 1.181 605 A CA 1.089 53.102 52.037 -0.041 0.000 0.623 605 A CB -0.606 18.340 19.000 -0.088 0.000 0.818 605 A HN 1.207 nan 8.150 nan 0.000 0.443 606 A N -2.031 120.763 122.820 -0.044 0.000 2.462 606 A HA 0.212 4.532 4.320 -0.001 0.000 0.294 606 A C 1.767 179.273 177.584 -0.131 0.000 1.461 606 A CA 1.340 53.396 52.037 0.031 0.000 0.765 606 A CB -1.993 17.071 19.000 0.107 0.000 1.071 606 A HN 2.637 nan 8.150 nan 0.000 0.401 607 G N -1.383 107.111 108.800 -0.511 0.000 2.149 607 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.235 607 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.235 607 G C -0.037 174.759 174.900 -0.174 0.000 1.018 607 G CA 0.991 45.681 45.100 -0.684 0.000 0.728 607 G HN 1.633 nan 8.290 nan 0.000 0.508 608 K N 0.155 120.477 120.400 -0.130 0.000 2.276 608 K HA 0.683 5.002 4.320 -0.001 0.000 0.285 608 K C 0.208 176.810 176.600 0.004 0.000 1.062 608 K CA -0.761 55.476 56.287 -0.083 0.000 0.918 608 K CB 0.219 32.662 32.500 -0.095 0.000 1.055 608 K HN 0.672 nan 8.250 nan 0.000 0.477 609 F N 0.071 119.888 119.950 -0.221 0.000 2.779 609 F HA 0.283 4.810 4.527 -0.001 0.000 0.316 609 F C -1.016 174.688 175.800 -0.160 0.000 1.164 609 F CA -1.395 56.475 58.000 -0.217 0.000 0.924 609 F CB 0.764 39.605 39.000 -0.264 0.000 1.348 609 F HN 0.266 nan 8.300 nan 0.000 0.467 610 D N 1.853 122.181 120.400 -0.120 0.000 2.416 610 D HA 0.120 4.759 4.640 -0.001 0.000 0.240 610 D C 1.068 177.258 176.300 -0.183 0.000 1.250 610 D CA 0.284 54.181 54.000 -0.172 0.000 0.967 610 D CB 0.564 41.324 40.800 -0.066 0.000 1.059 610 D HN 0.748 nan 8.370 nan 0.000 0.512 611 R N 2.827 123.011 120.500 -0.526 0.000 2.115 611 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 611 R C 1.780 178.070 176.300 -0.017 0.000 1.111 611 R CA 0.937 56.812 56.100 -0.376 0.000 0.976 611 R CB 0.168 30.142 30.300 -0.543 0.000 0.870 611 R HN 0.457 nan 8.270 nan 0.000 0.445 612 E N 0.255 120.420 120.200 -0.058 0.000 2.051 612 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 612 E C 1.898 178.526 176.600 0.047 0.000 0.991 612 E CA 1.202 57.600 56.400 -0.004 0.000 0.799 612 E CB -0.037 29.644 29.700 -0.031 0.000 0.748 612 E HN 0.250 nan 8.360 nan 0.000 0.449 613 L N 0.321 121.580 121.223 0.061 0.000 2.046 613 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 613 L C 2.252 179.214 176.870 0.154 0.000 1.077 613 L CA 1.750 56.645 54.840 0.091 0.000 0.747 613 L CB -0.737 41.380 42.059 0.097 0.000 0.896 613 L HN 0.257 nan 8.230 nan 0.000 0.432 614 Y N -0.444 119.922 120.300 0.110 0.000 2.128 614 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 614 Y C 2.248 178.192 175.900 0.073 0.000 1.154 614 Y CA 2.019 60.202 58.100 0.138 0.000 1.149 614 Y CB -0.260 38.366 38.460 0.276 0.000 0.976 614 Y HN 0.169 nan 8.280 nan 0.000 0.505 615 L N -0.716 120.603 121.223 0.160 0.000 2.046 615 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 615 L C 2.430 179.281 176.870 -0.031 0.000 1.077 615 L CA 1.204 56.070 54.840 0.043 0.000 0.747 615 L CB -0.629 41.476 42.059 0.076 0.000 0.896 615 L HN 0.288 nan 8.230 nan 0.000 0.432 616 L N -0.594 120.623 121.223 -0.010 0.000 2.046 616 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 616 L C 2.665 179.496 176.870 -0.065 0.000 1.077 616 L CA 1.375 56.198 54.840 -0.027 0.000 0.747 616 L CB -1.124 40.930 42.059 -0.008 0.000 0.896 616 L HN 0.326 nan 8.230 nan 0.000 0.432 617 G N 0.244 108.987 108.800 -0.094 0.000 2.418 617 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 617 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 617 G C 1.506 176.294 174.900 -0.186 0.000 1.158 617 G CA 0.433 45.444 45.100 -0.148 0.000 0.771 617 G HN 0.153 nan 8.290 nan 0.000 0.545 618 I N 0.876 121.304 120.570 -0.237 0.000 2.226 618 I HA -0.083 4.086 4.170 -0.001 0.000 0.245 618 I C 2.604 178.650 176.117 -0.119 0.000 1.100 618 I CA 1.123 62.298 61.300 -0.208 0.000 1.374 618 I CB -0.803 37.068 38.000 -0.215 0.000 1.057 618 I HN 0.191 nan 8.210 nan 0.000 0.413 619 K N 0.250 120.596 120.400 -0.089 0.000 2.025 619 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 619 K C 2.200 178.766 176.600 -0.057 0.000 1.049 619 K CA 0.872 57.125 56.287 -0.058 0.000 0.933 619 K CB -0.089 32.387 32.500 -0.040 0.000 0.714 619 K HN 0.220 nan 8.250 nan 0.000 0.438 620 R N 0.785 121.247 120.500 -0.064 0.000 2.096 620 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 620 R C 2.128 178.389 176.300 -0.064 0.000 1.127 620 R CA 1.214 57.279 56.100 -0.058 0.000 0.968 620 R CB -0.344 29.918 30.300 -0.064 0.000 0.861 620 R HN 0.219 nan 8.270 nan 0.000 0.440 621 R N 0.108 120.560 120.500 -0.080 0.000 2.280 621 R HA 0.100 4.440 4.340 -0.001 0.000 0.207 621 R C 2.117 178.381 176.300 -0.061 0.000 1.043 621 R CA 0.466 56.519 56.100 -0.077 0.000 1.006 621 R CB -0.062 30.180 30.300 -0.097 0.000 0.885 621 R HN 0.205 nan 8.270 nan 0.000 0.467 622 I N 0.229 120.765 120.570 -0.056 0.000 2.761 622 I HA -0.119 4.051 4.170 -0.001 0.000 0.261 622 I C 0.893 176.989 176.117 -0.035 0.000 1.198 622 I CA 0.487 61.762 61.300 -0.042 0.000 1.482 622 I CB 0.054 38.031 38.000 -0.038 0.000 1.100 622 I HN 0.101 nan 8.210 nan 0.000 0.445 623 S N 0.000 115.679 115.700 -0.036 0.000 2.498 623 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 623 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 623 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 623 S HN 0.000 nan 8.310 nan 0.000 0.517