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_A 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 LSGGRTVVDA LLCXXXVVDV PALLQHDQLI REMRKGSIFK GFQEPDIHFL DATA SEQUENCE PSYKFDIGKD TYDSTSKQRT PSYTDRVLYR SRHKGDICPV SYSSCPGIKT DATA SEQUENCE SDHRPVYGLF RVKVRPGRDN IPLAAGKFDR ELYLLGIKRR ISA 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 3.963 3.960 0.005 0.000 0.244 282 G C 0.000 174.943 174.900 0.071 0.000 0.946 282 G CA 0.000 45.134 45.100 0.056 0.000 0.502 283 A N -0.456 122.411 122.820 0.079 0.000 2.483 283 A HA 0.476 4.799 4.320 0.005 0.000 0.238 283 A C 1.675 179.335 177.584 0.128 0.000 1.070 283 A CA 0.391 52.482 52.037 0.090 0.000 0.770 283 A CB 0.459 19.512 19.000 0.087 0.000 1.008 283 A HN 1.719 nan 8.150 nan 0.000 0.497 284 L N 1.798 123.095 121.223 0.123 0.000 2.043 284 L HA -0.142 4.201 4.340 0.005 0.000 0.212 284 L C 1.392 178.411 176.870 0.249 0.000 1.075 284 L CA 2.014 56.958 54.840 0.173 0.000 0.752 284 L CB -0.458 41.671 42.059 0.116 0.000 0.891 284 L HN 0.609 nan 8.230 nan 0.000 0.432 285 L N -0.462 120.864 121.223 0.172 0.000 2.741 285 L HA 0.387 4.730 4.340 0.005 0.000 0.237 285 L C 1.102 178.153 176.870 0.301 0.000 1.178 285 L CA 0.297 55.227 54.840 0.149 0.000 0.973 285 L CB -0.517 41.584 42.059 0.070 0.000 1.255 285 L HN 0.232 nan 8.230 nan 0.000 0.498 286 G N -1.756 107.190 108.800 0.243 0.000 2.532 286 G HA2 0.444 4.407 3.960 0.005 0.000 0.291 286 G HA3 0.444 4.407 3.960 0.005 0.000 0.291 286 G C 0.956 175.937 174.900 0.135 0.000 1.349 286 G CA 0.134 45.337 45.100 0.170 0.000 1.038 286 G HN 0.155 nan 8.290 nan 0.000 0.518 287 A N -0.818 122.039 122.820 0.060 0.000 1.969 287 A HA 0.004 4.327 4.320 0.005 0.000 0.218 287 A C 1.924 179.510 177.584 0.003 0.000 1.169 287 A CA 2.087 54.126 52.037 0.002 0.000 0.635 287 A CB -0.373 18.625 19.000 -0.003 0.000 0.810 287 A HN 0.491 nan 8.150 nan 0.000 0.445 288 D N -0.017 120.408 120.400 0.041 0.000 2.097 288 D HA -0.112 4.530 4.640 0.005 0.000 0.197 288 D C 1.938 178.283 176.300 0.075 0.000 0.984 288 D CA 1.177 55.204 54.000 0.045 0.000 0.826 288 D CB -0.279 40.554 40.800 0.055 0.000 0.973 288 D HN 0.455 nan 8.370 nan 0.000 0.460 289 E N 0.262 120.550 120.200 0.146 0.000 2.072 289 E HA -0.129 4.223 4.350 0.005 0.000 0.191 289 E C 2.219 178.906 176.600 0.145 0.000 0.985 289 E CA 0.249 56.798 56.400 0.248 0.000 0.801 289 E CB -0.273 29.648 29.700 0.368 0.000 0.750 289 E HN 0.186 nan 8.360 nan 0.000 0.452 290 L N 1.157 122.340 121.223 -0.066 0.000 2.083 290 L HA -0.113 4.230 4.340 0.005 0.000 0.209 290 L C 2.240 179.019 176.870 -0.153 0.000 1.083 290 L CA 1.950 56.508 54.840 -0.469 0.000 0.752 290 L CB -0.659 41.005 42.059 -0.659 0.000 0.899 290 L HN 0.022 nan 8.230 nan 0.000 0.433 291 A N -0.413 122.359 122.820 -0.079 0.000 1.933 291 A HA -0.196 4.127 4.320 0.005 0.000 0.218 291 A C 2.349 179.891 177.584 -0.070 0.000 1.175 291 A CA 1.636 53.641 52.037 -0.053 0.000 0.628 291 A CB -0.498 18.478 19.000 -0.039 0.000 0.814 291 A HN 0.533 nan 8.150 nan 0.000 0.444 292 R N -2.092 118.366 120.500 -0.071 0.000 2.073 292 R HA -0.086 4.257 4.340 0.005 0.000 0.229 292 R C 1.700 177.759 176.300 -0.401 0.000 1.120 292 R CA 1.646 57.613 56.100 -0.223 0.000 0.967 292 R CB -0.406 29.741 30.300 -0.255 0.000 0.862 292 R HN 0.682 nan 8.270 nan 0.000 0.436 293 Y N -1.198 118.995 120.300 -0.179 0.000 2.503 293 Y HA 0.159 4.712 4.550 0.005 0.000 0.277 293 Y C 0.311 175.721 175.900 -0.816 0.000 1.102 293 Y CA 0.258 58.110 58.100 -0.413 0.000 1.261 293 Y CB 0.650 38.920 38.460 -0.317 0.000 1.096 293 Y HN -0.155 nan 8.280 nan 0.000 0.546 294 F N -0.423 119.542 119.950 0.025 0.000 2.931 294 F HA 0.369 4.899 4.527 0.005 0.000 0.375 294 F C -2.214 173.550 175.800 -0.060 0.000 1.243 294 F CA -2.507 55.489 58.000 -0.007 0.000 1.206 294 F CB 1.077 40.064 39.000 -0.022 0.000 1.643 294 F HN -0.180 nan 8.300 nan 0.000 0.593 295 P HA -0.173 nan 4.420 nan 0.000 0.216 295 P C 1.143 178.463 177.300 0.033 0.000 1.150 295 P CA 1.523 64.631 63.100 0.014 0.000 0.837 295 P CB 0.216 31.908 31.700 -0.013 0.000 0.786 296 D N -1.646 118.795 120.400 0.068 0.000 2.339 296 D HA -0.021 4.622 4.640 0.005 0.000 0.217 296 D C 0.349 176.684 176.300 0.060 0.000 1.050 296 D CA -0.180 53.852 54.000 0.053 0.000 0.856 296 D CB -0.532 40.298 40.800 0.050 0.000 0.922 296 D HN -0.012 nan 8.370 nan 0.000 0.518 297 R N -0.617 119.937 120.500 0.090 0.000 3.651 297 R HA -0.127 4.216 4.340 0.005 0.000 0.292 297 R C -0.701 175.607 176.300 0.013 0.000 1.161 297 R CA 0.505 56.621 56.100 0.027 0.000 0.787 297 R CB -2.302 27.982 30.300 -0.026 0.000 1.249 297 R HN 0.281 nan 8.270 nan 0.000 0.476 298 N N 0.173 118.919 118.700 0.076 0.000 2.321 298 N HA 0.410 5.153 4.740 0.005 0.000 0.299 298 N C -0.495 175.054 175.510 0.066 0.000 1.048 298 N CA -0.422 52.669 53.050 0.069 0.000 0.836 298 N CB 2.324 40.865 38.487 0.090 0.000 1.269 298 N HN -0.136 nan 8.380 nan 0.000 0.486 299 V N 0.999 120.924 119.914 0.018 0.000 2.581 299 V HA 0.629 4.752 4.120 0.005 0.000 0.303 299 V C 0.104 176.288 176.094 0.150 0.000 1.041 299 V CA -0.978 61.331 62.300 0.015 0.000 0.907 299 V CB 1.588 33.342 31.823 -0.115 0.000 0.994 299 V HN 0.750 nan 8.190 nan 0.000 0.442 300 A N 4.876 127.822 122.820 0.210 0.000 2.260 300 A HA 0.773 5.096 4.320 0.005 0.000 0.308 300 A C -0.918 176.736 177.584 0.116 0.000 1.254 300 A CA -0.259 51.920 52.037 0.238 0.000 0.874 300 A CB 0.498 19.719 19.000 0.368 0.000 1.153 300 A HN 0.780 nan 8.150 nan 0.000 0.527 301 L N 3.051 124.340 121.223 0.111 0.000 2.365 301 L HA 0.778 5.121 4.340 0.005 0.000 0.273 301 L C -1.242 175.644 176.870 0.027 0.000 1.000 301 L CA -0.658 54.184 54.840 0.003 0.000 0.819 301 L CB 1.443 43.493 42.059 -0.015 0.000 1.284 301 L HN 0.599 nan 8.230 nan 0.000 0.418 302 F N 5.718 125.481 119.950 -0.312 0.000 2.444 302 F HA 0.782 5.313 4.527 0.005 0.000 0.342 302 F C -1.250 174.423 175.800 -0.211 0.000 1.121 302 F CA -0.576 57.248 58.000 -0.293 0.000 0.997 302 F CB 1.528 40.133 39.000 -0.658 0.000 1.130 302 F HN 0.255 nan 8.300 nan 0.000 0.454 303 V N 5.767 125.486 119.914 -0.326 0.000 2.531 303 V HA 0.869 4.992 4.120 0.005 0.000 0.301 303 V C -0.582 175.311 176.094 -0.335 0.000 1.034 303 V CA -0.517 61.590 62.300 -0.323 0.000 0.865 303 V CB 1.259 32.900 31.823 -0.303 0.000 0.995 303 V HN 1.010 nan 8.190 nan 0.000 0.424 304 A N 2.939 125.679 122.820 -0.132 0.000 2.498 304 A HA 0.939 5.262 4.320 0.005 0.000 0.298 304 A C -0.562 177.273 177.584 0.418 0.000 1.075 304 A CA -0.640 51.510 52.037 0.188 0.000 0.714 304 A CB 2.372 21.625 19.000 0.423 0.000 1.299 304 A HN 0.733 nan 8.150 nan 0.000 0.407 305 T N 0.303 115.150 114.554 0.488 0.000 2.886 305 T HA 0.603 4.956 4.350 0.005 0.000 0.292 305 T C -2.214 172.760 174.700 0.457 0.000 1.012 305 T CA -0.131 62.269 62.100 0.501 0.000 0.982 305 T CB 0.916 70.035 68.868 0.418 0.000 1.018 305 T HN 1.087 nan 8.240 nan 0.000 0.451 306 W N 5.782 127.147 121.300 0.109 0.000 3.211 306 W HA 0.505 5.167 4.660 0.004 0.000 0.335 306 W C -1.598 174.804 176.519 -0.195 0.000 1.113 306 W CA -1.169 56.150 57.345 -0.044 0.000 1.235 306 W CB 1.222 30.616 29.460 -0.109 0.000 1.365 306 W HN 0.593 nan 8.180 nan 0.000 0.476 307 N N 5.637 124.111 118.700 -0.377 0.000 2.420 307 N HA 0.184 4.927 4.740 0.005 0.000 0.249 307 N C 0.442 175.386 175.510 -0.944 0.000 1.033 307 N CA 0.066 52.683 53.050 -0.721 0.000 0.944 307 N CB 0.956 38.825 38.487 -1.029 0.000 1.113 307 N HN 0.657 nan 8.380 nan 0.000 0.502 308 M N 1.555 120.523 119.600 -1.053 0.000 2.561 308 M HA 0.031 4.514 4.480 0.005 0.000 0.238 308 M C 0.607 176.568 176.300 -0.565 0.000 1.131 308 M CA 0.229 54.829 55.300 -1.167 0.000 1.046 308 M CB -0.097 31.816 32.600 -1.145 0.000 1.532 308 M HN 0.630 nan 8.290 nan 0.000 0.497 309 Q N 0.812 120.390 119.800 -0.369 0.000 2.461 309 Q HA -0.214 4.128 4.340 0.005 0.000 0.264 309 Q C 0.593 176.490 176.000 -0.171 0.000 1.085 309 Q CA 0.485 56.187 55.803 -0.170 0.000 1.006 309 Q CB -1.461 27.249 28.738 -0.046 0.000 1.437 309 Q HN 0.852 nan 8.270 nan 0.000 0.514 310 G N -0.100 108.553 108.800 -0.245 0.000 2.198 310 G HA2 -0.307 3.656 3.960 0.005 0.000 0.260 310 G HA3 -0.307 3.656 3.960 0.005 0.000 0.260 310 G C -0.142 174.668 174.900 -0.150 0.000 1.025 310 G CA 0.590 45.579 45.100 -0.186 0.000 0.769 310 G HN 0.392 nan 8.290 nan 0.000 0.507 311 Q N -0.375 119.312 119.800 -0.188 0.000 2.327 311 Q HA 0.298 4.641 4.340 0.005 0.000 0.254 311 Q C 1.549 177.497 176.000 -0.086 0.000 0.952 311 Q CA 0.112 55.845 55.803 -0.117 0.000 0.884 311 Q CB 0.964 29.636 28.738 -0.109 0.000 1.224 311 Q HN 0.583 nan 8.270 nan 0.000 0.422 312 K N 1.507 121.884 120.400 -0.039 0.000 2.021 312 K HA -0.025 4.298 4.320 0.005 0.000 0.205 312 K C 0.069 176.675 176.600 0.011 0.000 1.047 312 K CA 0.866 57.145 56.287 -0.012 0.000 0.943 312 K CB 0.197 32.696 32.500 -0.002 0.000 0.725 312 K HN 0.533 nan 8.250 nan 0.000 0.439 313 E N 1.837 122.047 120.200 0.018 0.000 2.223 313 E HA 0.159 4.512 4.350 0.005 0.000 0.282 313 E C -0.523 176.118 176.600 0.067 0.000 1.046 313 E CA -0.278 56.147 56.400 0.041 0.000 0.857 313 E CB 0.828 30.548 29.700 0.034 0.000 1.055 313 E HN 0.105 nan 8.360 nan 0.000 0.409 314 L N 4.526 125.812 121.223 0.105 0.000 2.475 314 L HA 0.286 4.629 4.340 0.005 0.000 0.253 314 L C -1.858 175.105 176.870 0.154 0.000 1.198 314 L CA -1.986 52.959 54.840 0.176 0.000 0.814 314 L CB -0.102 42.109 42.059 0.253 0.000 1.134 314 L HN 0.327 nan 8.230 nan 0.000 0.478 315 P HA 0.063 nan 4.420 nan 0.000 0.270 315 P C -2.016 175.325 177.300 0.067 0.000 1.223 315 P CA -0.924 62.234 63.100 0.097 0.000 0.785 315 P CB -0.115 31.614 31.700 0.049 0.000 0.923 316 P HA -0.057 nan 4.420 nan 0.000 0.220 316 P C 0.144 177.447 177.300 0.005 0.000 1.148 316 P CA 1.286 64.396 63.100 0.017 0.000 0.803 316 P CB 0.443 32.145 31.700 0.003 0.000 0.782 317 S N -1.126 114.573 115.700 -0.003 0.000 2.572 317 S HA 0.423 4.896 4.470 0.005 0.000 0.274 317 S C 0.152 174.741 174.600 -0.019 0.000 1.150 317 S CA -0.684 57.502 58.200 -0.022 0.000 0.944 317 S CB 0.702 63.880 63.200 -0.037 0.000 1.071 317 S HN -0.129 nan 8.310 nan 0.000 0.479 318 L N 3.070 124.275 121.223 -0.030 0.000 2.607 318 L HA 0.243 4.586 4.340 0.005 0.000 0.228 318 L C 1.106 177.940 176.870 -0.061 0.000 1.123 318 L CA -0.034 54.807 54.840 0.001 0.000 0.890 318 L CB -0.144 41.911 42.059 -0.006 0.000 1.103 318 L HN 0.579 nan 8.230 nan 0.000 0.468 319 D N 1.409 121.749 120.400 -0.101 0.000 2.158 319 D HA -0.240 4.403 4.640 0.005 0.000 0.197 319 D C 1.952 178.175 176.300 -0.127 0.000 0.995 319 D CA 1.601 55.517 54.000 -0.139 0.000 0.846 319 D CB 0.175 40.908 40.800 -0.112 0.000 0.941 319 D HN 0.592 nan 8.370 nan 0.000 0.456 320 E N -0.837 119.321 120.200 -0.071 0.000 2.385 320 E HA -0.099 4.254 4.350 0.005 0.000 0.194 320 E C 1.837 178.421 176.600 -0.027 0.000 1.013 320 E CA 0.114 56.479 56.400 -0.058 0.000 0.866 320 E CB -0.336 29.340 29.700 -0.041 0.000 0.832 320 E HN 0.217 nan 8.360 nan 0.000 0.500 321 F N 1.944 121.779 119.950 -0.192 0.000 2.118 321 F HA 0.143 4.673 4.527 0.005 0.000 0.293 321 F C 1.766 177.439 175.800 -0.212 0.000 1.102 321 F CA 1.013 58.904 58.000 -0.182 0.000 1.247 321 F CB -0.140 38.756 39.000 -0.173 0.000 1.017 321 F HN -0.066 nan 8.300 nan 0.000 0.475 322 L N -0.382 120.516 121.223 -0.540 0.000 2.375 322 L HA 0.045 4.388 4.340 0.005 0.000 0.215 322 L C -0.039 176.430 176.870 -0.669 0.000 1.108 322 L CA 0.270 54.551 54.840 -0.931 0.000 0.830 322 L CB -0.071 41.415 42.059 -0.956 0.000 0.959 322 L HN 0.024 nan 8.230 nan 0.000 0.457 323 L N 1.322 122.302 121.223 -0.405 0.000 2.679 323 L HA 0.333 4.675 4.340 0.005 0.000 0.238 323 L C -2.143 174.605 176.870 -0.205 0.000 1.330 323 L CA -1.338 53.333 54.840 -0.281 0.000 0.935 323 L CB 0.409 42.334 42.059 -0.224 0.000 1.243 323 L HN -0.151 nan 8.230 nan 0.000 0.484 324 P HA 0.091 nan 4.420 nan 0.000 0.270 324 P C 0.776 178.036 177.300 -0.066 0.000 1.223 324 P CA -0.134 62.873 63.100 -0.155 0.000 0.785 324 P CB 1.253 32.783 31.700 -0.283 0.000 0.923 325 A N 2.467 125.281 122.820 -0.010 0.000 1.892 325 A HA -0.216 4.106 4.320 0.005 0.000 0.218 325 A C 1.863 179.461 177.584 0.023 0.000 1.188 325 A CA 1.948 53.988 52.037 0.006 0.000 0.631 325 A CB -1.107 17.907 19.000 0.025 0.000 0.822 325 A HN 0.711 nan 8.150 nan 0.000 0.447 326 E N 0.545 120.780 120.200 0.058 0.000 2.427 326 E HA 0.145 4.498 4.350 0.005 0.000 0.196 326 E C 0.927 177.567 176.600 0.067 0.000 1.028 326 E CA 0.733 57.184 56.400 0.085 0.000 0.864 326 E CB -0.617 29.155 29.700 0.119 0.000 0.813 326 E HN 0.440 nan 8.360 nan 0.000 0.514 327 A N 3.327 126.132 122.820 -0.025 0.000 3.076 327 A HA -0.002 4.321 4.320 0.005 0.000 0.269 327 A C 0.320 177.789 177.584 -0.192 0.000 1.916 327 A CA 0.277 52.186 52.037 -0.212 0.000 1.492 327 A CB -0.844 18.024 19.000 -0.221 0.000 1.000 327 A HN 0.281 nan 8.150 nan 0.000 0.615 328 D N 0.234 120.623 120.400 -0.019 0.000 2.561 328 D HA 0.217 4.860 4.640 0.005 0.000 0.232 328 D C -0.352 176.077 176.300 0.215 0.000 1.198 328 D CA -0.174 53.878 54.000 0.087 0.000 0.826 328 D CB -0.741 40.137 40.800 0.129 0.000 0.992 328 D HN 0.629 nan 8.370 nan 0.000 0.490 329 Y N -3.251 117.064 120.300 0.025 0.000 2.624 329 Y HA 0.653 5.206 4.550 0.004 0.000 0.334 329 Y C -0.966 174.957 175.900 0.039 0.000 1.155 329 Y CA -2.001 56.117 58.100 0.031 0.000 1.046 329 Y CB 0.648 39.131 38.460 0.037 0.000 1.316 329 Y HN -0.016 nan 8.280 nan 0.000 0.457 330 A N 2.884 125.780 122.820 0.127 0.000 2.450 330 A HA 0.374 4.697 4.320 0.005 0.000 0.255 330 A C -0.331 177.319 177.584 0.111 0.000 1.096 330 A CA -0.539 51.553 52.037 0.092 0.000 0.778 330 A CB 0.209 19.279 19.000 0.117 0.000 1.031 330 A HN 0.604 nan 8.150 nan 0.000 0.494 331 Q N 1.387 121.202 119.800 0.025 0.000 2.259 331 Q HA 0.164 4.506 4.340 0.005 0.000 0.246 331 Q C -0.139 175.955 176.000 0.157 0.000 0.920 331 Q CA -0.388 55.378 55.803 -0.062 0.000 0.895 331 Q CB 1.155 29.535 28.738 -0.597 0.000 1.220 331 Q HN 0.745 nan 8.270 nan 0.000 0.439 332 D N 0.426 120.917 120.400 0.151 0.000 2.213 332 D HA 0.031 4.674 4.640 0.005 0.000 0.205 332 D C 0.153 176.554 176.300 0.168 0.000 0.961 332 D CA 0.678 54.815 54.000 0.228 0.000 0.853 332 D CB 0.578 41.553 40.800 0.291 0.000 0.967 332 D HN 0.179 nan 8.370 nan 0.000 0.496 333 L N -0.086 121.131 121.223 -0.010 0.000 2.431 333 L HA 0.357 4.699 4.340 0.005 0.000 0.266 333 L C -1.965 174.782 176.870 -0.205 0.000 0.978 333 L CA -0.858 53.948 54.840 -0.058 0.000 0.822 333 L CB 2.026 43.981 42.059 -0.174 0.000 1.310 333 L HN -0.232 nan 8.230 nan 0.000 0.409 334 Y N 3.673 123.929 120.300 -0.073 0.000 2.350 334 Y HA 0.731 5.283 4.550 0.004 0.000 0.338 334 Y C -0.559 175.301 175.900 -0.068 0.000 0.961 334 Y CA -0.704 57.346 58.100 -0.082 0.000 1.100 334 Y CB 2.285 40.590 38.460 -0.257 0.000 1.179 334 Y HN 0.308 nan 8.280 nan 0.000 0.454 335 V N 5.675 125.619 119.914 0.051 0.000 2.483 335 V HA 0.467 4.590 4.120 0.005 0.000 0.297 335 V C -0.816 175.342 176.094 0.107 0.000 1.027 335 V CA -0.755 61.503 62.300 -0.071 0.000 0.855 335 V CB 1.784 33.303 31.823 -0.507 0.000 0.995 335 V HN 0.490 nan 8.190 nan 0.000 0.424 336 I N 4.094 124.845 120.570 0.303 0.000 2.439 336 I HA 0.581 4.754 4.170 0.005 0.000 0.285 336 I C 0.566 177.058 176.117 0.624 0.000 1.021 336 I CA -0.182 61.420 61.300 0.504 0.000 1.091 336 I CB 1.607 39.956 38.000 0.582 0.000 1.242 336 I HN 0.713 nan 8.210 nan 0.000 0.439 337 G N 5.454 114.696 108.800 0.737 0.000 2.379 337 G HA2 0.624 4.587 3.960 0.005 0.000 0.327 337 G HA3 0.624 4.587 3.960 0.005 0.000 0.327 337 G C -1.028 174.143 174.900 0.451 0.000 1.145 337 G CA -0.363 45.125 45.100 0.646 0.000 0.905 337 G HN 0.302 nan 8.290 nan 0.000 0.466 338 V N 2.131 122.207 119.914 0.270 0.000 2.656 338 V HA 0.461 4.584 4.120 0.005 0.000 0.307 338 V C -0.619 175.351 176.094 -0.206 0.000 1.051 338 V CA -0.756 61.552 62.300 0.014 0.000 0.893 338 V CB 1.903 33.687 31.823 -0.064 0.000 0.999 338 V HN 0.822 nan 8.190 nan 0.000 0.426 339 Q N 1.528 121.120 119.800 -0.346 0.000 2.297 339 Q HA 0.585 4.927 4.340 0.005 0.000 0.268 339 Q C -0.241 175.460 176.000 -0.498 0.000 1.045 339 Q CA -0.742 54.808 55.803 -0.423 0.000 0.861 339 Q CB 1.132 29.506 28.738 -0.606 0.000 1.344 339 Q HN 0.708 nan 8.270 nan 0.000 0.452 340 E N -0.079 119.896 120.200 -0.375 0.000 2.199 340 E HA -0.220 4.133 4.350 0.005 0.000 0.208 340 E C -0.185 176.143 176.600 -0.452 0.000 1.310 340 E CA 0.372 56.575 56.400 -0.329 0.000 0.709 340 E CB -1.524 28.020 29.700 -0.259 0.000 1.127 340 E HN 0.708 nan 8.360 nan 0.000 0.354 341 G N 0.472 108.907 108.800 -0.608 0.000 2.569 341 G HA2 0.267 4.230 3.960 0.005 0.000 0.249 341 G HA3 0.267 4.230 3.960 0.005 0.000 0.249 341 G C 0.848 175.557 174.900 -0.318 0.000 1.216 341 G CA -0.214 44.488 45.100 -0.664 0.000 0.845 341 G HN 0.538 nan 8.290 nan 0.000 0.568 342 C N 1.199 120.371 119.300 -0.213 0.000 2.679 342 C HA 0.354 4.817 4.460 0.005 0.000 0.417 342 C C 2.157 177.196 174.990 0.082 0.000 1.302 342 C CA -0.049 58.922 59.018 -0.079 0.000 1.973 342 C CB 0.198 27.892 27.740 -0.076 0.000 2.715 342 C HN 0.902 nan 8.230 nan 0.000 0.628 343 S N -0.076 115.655 115.700 0.051 0.000 2.383 343 S HA -0.188 4.284 4.470 0.005 0.000 0.229 343 S C 0.646 175.305 174.600 0.098 0.000 1.030 343 S CA 1.555 59.804 58.200 0.082 0.000 1.002 343 S CB -0.529 62.694 63.200 0.039 0.000 0.829 343 S HN 0.925 nan 8.310 nan 0.000 0.467 344 D N 1.693 122.144 120.400 0.084 0.000 2.517 344 D HA 0.207 4.849 4.640 0.005 0.000 0.220 344 D C 1.113 177.466 176.300 0.088 0.000 1.158 344 D CA -0.313 53.731 54.000 0.073 0.000 0.992 344 D CB 0.201 41.043 40.800 0.070 0.000 1.058 344 D HN 0.354 nan 8.370 nan 0.000 0.516 345 R N 2.360 122.862 120.500 0.003 0.000 2.091 345 R HA -0.189 4.153 4.340 0.005 0.000 0.238 345 R C 1.714 178.017 176.300 0.005 0.000 1.136 345 R CA 1.096 57.103 56.100 -0.156 0.000 0.959 345 R CB 0.198 30.192 30.300 -0.511 0.000 0.856 345 R HN 0.103 nan 8.270 nan 0.000 0.437 346 R N 0.924 121.427 120.500 0.005 0.000 2.081 346 R HA -0.150 4.193 4.340 0.005 0.000 0.235 346 R C 1.985 178.325 176.300 0.067 0.000 1.131 346 R CA 2.037 58.152 56.100 0.024 0.000 0.960 346 R CB -0.417 29.889 30.300 0.010 0.000 0.856 346 R HN 0.260 nan 8.270 nan 0.000 0.436 347 E N -0.229 120.029 120.200 0.095 0.000 2.077 347 E HA -0.196 4.157 4.350 0.005 0.000 0.193 347 E C 1.695 178.406 176.600 0.184 0.000 0.989 347 E CA 1.612 58.079 56.400 0.113 0.000 0.800 347 E CB -0.603 29.164 29.700 0.111 0.000 0.746 347 E HN 0.528 nan 8.360 nan 0.000 0.452 348 W N 1.438 122.763 121.300 0.042 0.000 2.335 348 W HA -0.216 4.447 4.660 0.005 0.000 0.311 348 W C 1.423 178.000 176.519 0.097 0.000 1.213 348 W CA 1.811 59.207 57.345 0.085 0.000 1.274 348 W CB -0.091 29.441 29.460 0.120 0.000 1.148 348 W HN 0.134 nan 8.180 nan 0.000 0.498 349 E N -0.254 119.957 120.200 0.018 0.000 2.150 349 E HA -0.169 4.184 4.350 0.005 0.000 0.193 349 E C 2.056 178.645 176.600 -0.017 0.000 0.985 349 E CA 1.873 58.245 56.400 -0.048 0.000 0.814 349 E CB -0.389 29.337 29.700 0.045 0.000 0.752 349 E HN 0.224 nan 8.360 nan 0.000 0.466 350 T N 0.990 115.539 114.554 -0.008 0.000 2.746 350 T HA -0.112 4.241 4.350 0.005 0.000 0.267 350 T C 1.839 176.480 174.700 -0.097 0.000 1.039 350 T CA 0.907 62.993 62.100 -0.023 0.000 1.142 350 T CB -0.084 68.782 68.868 -0.002 0.000 0.866 350 T HN 0.121 nan 8.240 nan 0.000 0.444 351 R N 0.463 120.894 120.500 -0.115 0.000 2.115 351 R HA 0.097 4.440 4.340 0.005 0.000 0.230 351 R C 2.470 178.577 176.300 -0.322 0.000 1.111 351 R CA 0.790 56.792 56.100 -0.163 0.000 0.976 351 R CB -0.526 29.733 30.300 -0.067 0.000 0.870 351 R HN 0.378 nan 8.270 nan 0.000 0.445 352 L N 0.487 121.421 121.223 -0.482 0.000 2.017 352 L HA -0.231 4.111 4.340 0.005 0.000 0.208 352 L C 2.711 179.114 176.870 -0.778 0.000 1.073 352 L CA 1.395 55.816 54.840 -0.698 0.000 0.745 352 L CB -0.479 41.123 42.059 -0.761 0.000 0.894 352 L HN 0.142 nan 8.230 nan 0.000 0.432 353 Q N 0.495 119.978 119.800 -0.529 0.000 2.124 353 Q HA -0.266 4.076 4.340 0.005 0.000 0.202 353 Q C 2.025 177.824 176.000 -0.334 0.000 0.977 353 Q CA 1.938 57.503 55.803 -0.397 0.000 0.850 353 Q CB -0.140 28.607 28.738 0.016 0.000 0.901 353 Q HN 0.447 nan 8.270 nan 0.000 0.429 354 E N -1.324 118.712 120.200 -0.273 0.000 2.072 354 E HA -0.148 4.205 4.350 0.005 0.000 0.191 354 E C 1.479 177.925 176.600 -0.257 0.000 0.985 354 E CA 1.583 57.849 56.400 -0.223 0.000 0.801 354 E CB 0.018 29.618 29.700 -0.166 0.000 0.750 354 E HN 0.455 nan 8.360 nan 0.000 0.452 355 T N 1.548 115.906 114.554 -0.327 0.000 2.737 355 T HA -0.086 4.267 4.350 0.005 0.000 0.265 355 T C 1.927 176.385 174.700 -0.402 0.000 1.038 355 T CA 0.962 62.857 62.100 -0.340 0.000 1.144 355 T CB -0.138 68.498 68.868 -0.387 0.000 0.866 355 T HN 0.149 nan 8.240 nan 0.000 0.434 356 L N 0.412 121.298 121.223 -0.561 0.000 2.093 356 L HA 0.143 4.486 4.340 0.005 0.000 0.208 356 L C 1.672 178.420 176.870 -0.203 0.000 1.085 356 L CA 0.747 55.230 54.840 -0.594 0.000 0.755 356 L CB -1.145 40.355 42.059 -0.932 0.000 0.904 356 L HN 0.562 nan 8.230 nan 0.000 0.435 357 G N -0.543 108.146 108.800 -0.185 0.000 2.698 357 G HA2 -0.201 3.762 3.960 0.005 0.000 0.225 357 G HA3 -0.201 3.762 3.960 0.005 0.000 0.225 357 G C -2.207 172.672 174.900 -0.035 0.000 1.345 357 G CA -0.209 44.828 45.100 -0.104 0.000 0.871 357 G HN 0.064 nan 8.290 nan 0.000 0.540 358 P HA 0.019 nan 4.420 nan 0.000 0.237 358 P C 0.907 178.223 177.300 0.025 0.000 1.178 358 P CA 1.286 64.322 63.100 -0.108 0.000 0.766 358 P CB -0.155 31.422 31.700 -0.205 0.000 0.876 359 H N -2.200 116.899 119.070 0.047 0.000 2.547 359 H HA 0.071 4.630 4.556 0.005 0.000 0.272 359 H C 0.065 175.169 175.328 -0.375 0.000 0.989 359 H CA 0.506 56.467 56.048 -0.146 0.000 1.214 359 H CB -0.241 29.376 29.762 -0.242 0.000 1.389 359 H HN 0.177 nan 8.280 nan 0.000 0.577 360 Y N -0.107 120.285 120.300 0.154 0.000 2.485 360 Y HA 0.402 4.955 4.550 0.005 0.000 0.345 360 Y C -0.149 175.866 175.900 0.192 0.000 0.998 360 Y CA -1.360 56.815 58.100 0.125 0.000 1.059 360 Y CB 1.696 40.184 38.460 0.047 0.000 1.234 360 Y HN -0.198 nan 8.280 nan 0.000 0.461 361 V N 0.692 120.740 119.914 0.225 0.000 3.001 361 V HA 0.606 4.729 4.120 0.005 0.000 0.314 361 V C -1.200 174.976 176.094 0.136 0.000 1.099 361 V CA -1.314 61.070 62.300 0.141 0.000 0.989 361 V CB 1.980 33.526 31.823 -0.462 0.000 1.040 361 V HN 0.629 nan 8.190 nan 0.000 0.434 362 L N 2.967 124.199 121.223 0.014 0.000 2.363 362 L HA 0.365 4.708 4.340 0.005 0.000 0.286 362 L C 0.836 177.561 176.870 -0.242 0.000 1.106 362 L CA 0.150 54.702 54.840 -0.481 0.000 0.859 362 L CB 0.643 42.367 42.059 -0.559 0.000 1.223 362 L HN 0.867 nan 8.230 nan 0.000 0.446 363 L N 3.565 124.616 121.223 -0.287 0.000 2.109 363 L HA 0.209 4.552 4.340 0.005 0.000 0.207 363 L C 0.669 177.401 176.870 -0.230 0.000 1.086 363 L CA 1.193 55.886 54.840 -0.245 0.000 0.760 363 L CB -0.011 41.838 42.059 -0.350 0.000 0.910 363 L HN 0.700 nan 8.230 nan 0.000 0.437 364 S N -1.860 113.685 115.700 -0.258 0.000 2.552 364 S HA 0.666 5.139 4.470 0.005 0.000 0.272 364 S C -1.152 173.347 174.600 -0.168 0.000 1.150 364 S CA -0.157 57.937 58.200 -0.176 0.000 0.849 364 S CB 1.100 64.228 63.200 -0.120 0.000 1.113 364 S HN 0.494 nan 8.310 nan 0.000 0.458 365 S N 1.729 117.369 115.700 -0.101 0.000 2.550 365 S HA 0.960 5.433 4.470 0.005 0.000 0.270 365 S C -0.756 173.849 174.600 0.009 0.000 1.145 365 S CA -0.292 57.881 58.200 -0.045 0.000 0.852 365 S CB 1.383 64.538 63.200 -0.075 0.000 1.119 365 S HN 1.623 nan 8.310 nan 0.000 0.465 366 A N 0.664 123.526 122.820 0.070 0.000 2.594 366 A HA 1.047 5.370 4.320 0.005 0.000 0.291 366 A C -0.741 176.944 177.584 0.168 0.000 1.105 366 A CA -0.571 51.524 52.037 0.097 0.000 0.694 366 A CB 1.165 20.226 19.000 0.102 0.000 1.291 366 A HN 2.253 nan 8.150 nan 0.000 0.410 367 A N 0.047 122.981 122.820 0.189 0.000 2.549 367 A HA 0.724 5.046 4.320 0.005 0.000 0.297 367 A C -1.541 176.223 177.584 0.299 0.000 1.061 367 A CA -0.341 51.879 52.037 0.305 0.000 0.690 367 A CB 1.367 20.531 19.000 0.272 0.000 1.287 367 A HN 1.805 nan 8.150 nan 0.000 0.402 368 H N 0.482 119.653 119.070 0.168 0.000 2.974 368 H HA 0.523 5.082 4.556 0.004 0.000 0.285 368 H C 0.727 176.109 175.328 0.089 0.000 1.227 368 H CA 0.657 56.768 56.048 0.105 0.000 1.569 368 H CB 0.474 30.288 29.762 0.087 0.000 1.648 368 H HN 2.083 nan 8.280 nan 0.000 0.521 369 G N 2.145 110.948 108.800 0.004 0.000 2.591 369 G HA2 -0.330 3.633 3.960 0.005 0.000 0.298 369 G HA3 -0.330 3.633 3.960 0.005 0.000 0.298 369 G C 0.810 175.730 174.900 0.034 0.000 1.195 369 G CA 1.235 46.313 45.100 -0.037 0.000 0.989 369 G HN 1.288 nan 8.290 nan 0.000 0.551 370 V N -1.712 118.139 119.914 -0.106 0.000 3.331 370 V HA 0.714 4.837 4.120 0.005 0.000 0.332 370 V C 0.734 176.468 176.094 -0.599 0.000 1.341 370 V CA 0.728 62.830 62.300 -0.330 0.000 1.218 370 V CB 0.379 32.039 31.823 -0.273 0.000 1.152 370 V HN 0.997 nan 8.190 nan 0.000 0.445 371 L N 2.284 123.342 121.223 -0.275 0.000 2.265 371 L HA 0.653 4.996 4.340 0.005 0.000 0.288 371 L C -0.832 176.070 176.870 0.054 0.000 1.058 371 L CA -0.176 54.565 54.840 -0.165 0.000 0.809 371 L CB 0.515 42.590 42.059 0.027 0.000 1.179 371 L HN 0.271 nan 8.230 nan 0.000 0.429 372 Y N 5.042 125.399 120.300 0.095 0.000 2.524 372 Y HA 0.707 5.261 4.550 0.006 0.000 0.344 372 Y C -0.035 175.993 175.900 0.214 0.000 1.012 372 Y CA -1.507 56.685 58.100 0.154 0.000 1.068 372 Y CB 1.866 40.436 38.460 0.182 0.000 1.249 372 Y HN 0.534 nan 8.280 nan 0.000 0.468 373 M N 1.294 121.136 119.600 0.403 0.000 2.378 373 M HA 0.640 5.123 4.480 0.005 0.000 0.289 373 M C -1.649 174.813 176.300 0.269 0.000 1.136 373 M CA -0.169 55.350 55.300 0.365 0.000 0.917 373 M CB 1.824 34.609 32.600 0.308 0.000 1.669 373 M HN 0.651 nan 8.290 nan 0.000 0.461 374 S N 4.178 120.036 115.700 0.262 0.000 2.521 374 S HA 0.747 5.220 4.470 0.005 0.000 0.295 374 S C -1.377 173.233 174.600 0.016 0.000 1.098 374 S CA -0.638 57.611 58.200 0.083 0.000 0.999 374 S CB 1.790 65.092 63.200 0.169 0.000 1.034 374 S HN 0.602 nan 8.310 nan 0.000 0.483 375 L N 3.286 124.391 121.223 -0.197 0.000 2.342 375 L HA 0.583 4.925 4.340 0.005 0.000 0.276 375 L C -1.256 175.427 176.870 -0.311 0.000 0.997 375 L CA 0.019 54.738 54.840 -0.202 0.000 0.838 375 L CB 0.523 42.432 42.059 -0.249 0.000 1.224 375 L HN 0.551 nan 8.230 nan 0.000 0.416 376 F N 4.105 124.016 119.950 -0.065 0.000 2.469 376 F HA 0.651 5.180 4.527 0.004 0.000 0.332 376 F C 0.088 175.931 175.800 0.072 0.000 1.103 376 F CA -0.508 57.484 58.000 -0.013 0.000 0.979 376 F CB 1.802 40.761 39.000 -0.068 0.000 1.137 376 F HN 0.261 nan 8.300 nan 0.000 0.463 377 I N 2.627 123.349 120.570 0.253 0.000 2.828 377 I HA 0.447 4.620 4.170 0.005 0.000 0.302 377 I C -0.383 175.848 176.117 0.189 0.000 1.101 377 I CA -1.008 60.402 61.300 0.184 0.000 1.031 377 I CB 1.619 39.582 38.000 -0.062 0.000 1.231 377 I HN 0.516 nan 8.210 nan 0.000 0.427 378 R N 4.545 125.096 120.500 0.085 0.000 2.537 378 R HA -0.001 4.342 4.340 0.005 0.000 0.281 378 R C 1.304 177.518 176.300 -0.144 0.000 0.988 378 R CA 0.278 56.234 56.100 -0.241 0.000 1.077 378 R CB 0.416 30.653 30.300 -0.105 0.000 0.932 378 R HN 0.612 nan 8.270 nan 0.000 0.409 379 R N 1.992 122.370 120.500 -0.202 0.000 2.152 379 R HA -0.135 4.207 4.340 0.005 0.000 0.232 379 R C 0.092 176.293 176.300 -0.165 0.000 1.117 379 R CA 1.425 57.371 56.100 -0.256 0.000 0.981 379 R CB 0.035 30.168 30.300 -0.279 0.000 0.870 379 R HN 0.518 nan 8.270 nan 0.000 0.451 380 D N 0.939 121.336 120.400 -0.005 0.000 2.363 380 D HA 0.032 4.675 4.640 0.005 0.000 0.220 380 D C 1.507 177.866 176.300 0.099 0.000 0.994 380 D CA 0.620 54.699 54.000 0.132 0.000 0.890 380 D CB 0.244 41.186 40.800 0.236 0.000 0.906 380 D HN 0.324 nan 8.370 nan 0.000 0.530 381 L N 0.733 122.005 121.223 0.082 0.000 2.607 381 L HA 0.201 4.544 4.340 0.005 0.000 0.228 381 L C 2.189 179.064 176.870 0.008 0.000 1.123 381 L CA 0.030 55.036 54.840 0.275 0.000 0.890 381 L CB -0.131 42.243 42.059 0.524 0.000 1.103 381 L HN 0.019 nan 8.230 nan 0.000 0.468 382 I N -3.415 116.947 120.570 -0.348 0.000 2.454 382 I HA -0.203 3.970 4.170 0.005 0.000 0.254 382 I C 1.772 177.514 176.117 -0.625 0.000 1.156 382 I CA 1.403 62.390 61.300 -0.522 0.000 1.433 382 I CB -0.523 37.024 38.000 -0.756 0.000 1.082 382 I HN 0.198 nan 8.210 nan 0.000 0.432 383 W N 0.809 121.776 121.300 -0.555 0.000 2.525 383 W HA 0.030 4.693 4.660 0.005 0.000 0.259 383 W C 1.248 177.333 176.519 -0.724 0.000 1.253 383 W CA 0.057 56.984 57.345 -0.697 0.000 1.262 383 W CB -0.448 28.442 29.460 -0.949 0.000 1.122 383 W HN 0.077 nan 8.180 nan 0.000 0.607 384 F N -1.079 118.806 119.950 -0.108 0.000 2.639 384 F HA 0.270 4.800 4.527 0.005 0.000 0.302 384 F C 0.610 176.275 175.800 -0.225 0.000 1.097 384 F CA -1.353 56.358 58.000 -0.481 0.000 1.294 384 F CB -0.936 37.295 39.000 -1.281 0.000 1.027 384 F HN -0.334 nan 8.300 nan 0.000 0.550 385 C N 0.694 120.073 119.300 0.131 0.000 2.366 385 C HA 0.632 5.095 4.460 0.005 0.000 0.345 385 C C 1.058 176.165 174.990 0.195 0.000 1.209 385 C CA -1.040 58.155 59.018 0.295 0.000 2.050 385 C CB 0.887 28.711 27.740 0.140 0.000 2.359 385 C HN 0.525 nan 8.230 nan 0.000 0.527 386 S N 1.254 117.134 115.700 0.299 0.000 2.641 386 S HA 0.208 4.681 4.470 0.005 0.000 0.261 386 S C -0.125 174.579 174.600 0.174 0.000 1.257 386 S CA -0.365 57.964 58.200 0.215 0.000 0.983 386 S CB 0.250 63.601 63.200 0.252 0.000 0.990 386 S HN 0.856 nan 8.310 nan 0.000 0.572 387 E N -0.269 120.008 120.200 0.129 0.000 2.481 387 E HA 0.124 4.477 4.350 0.005 0.000 0.263 387 E C -1.042 175.651 176.600 0.155 0.000 0.992 387 E CA -0.360 56.099 56.400 0.099 0.000 0.938 387 E CB 0.374 30.124 29.700 0.083 0.000 0.933 387 E HN 0.447 nan 8.360 nan 0.000 0.453 388 V N 4.522 124.500 119.914 0.106 0.000 2.427 388 V HA 0.250 4.373 4.120 0.005 0.000 0.286 388 V C -0.183 175.992 176.094 0.135 0.000 1.034 388 V CA -0.330 62.060 62.300 0.150 0.000 0.893 388 V CB 1.387 33.225 31.823 0.026 0.000 0.982 388 V HN 0.709 nan 8.190 nan 0.000 0.452 389 E N 2.498 122.806 120.200 0.180 0.000 2.238 389 E HA 0.541 4.894 4.350 0.005 0.000 0.267 389 E C -1.237 175.438 176.600 0.126 0.000 0.887 389 E CA -0.508 55.974 56.400 0.136 0.000 0.769 389 E CB 2.448 32.239 29.700 0.153 0.000 1.187 389 E HN 0.714 nan 8.360 nan 0.000 0.416 390 C N 1.814 121.165 119.300 0.086 0.000 2.614 390 C HA 0.800 5.263 4.460 0.005 0.000 0.320 390 C C -0.427 174.587 174.990 0.039 0.000 1.200 390 C CA -0.151 58.907 59.018 0.068 0.000 1.700 390 C CB 1.265 29.040 27.740 0.057 0.000 2.275 390 C HN 0.710 nan 8.230 nan 0.000 0.492 391 S N 1.457 117.166 115.700 0.015 0.000 2.556 391 S HA 0.877 5.350 4.470 0.005 0.000 0.271 391 S C -0.700 173.854 174.600 -0.076 0.000 1.135 391 S CA -0.038 58.149 58.200 -0.022 0.000 0.858 391 S CB 1.902 65.097 63.200 -0.007 0.000 1.114 391 S HN 1.240 nan 8.310 nan 0.000 0.468 392 T N -0.218 114.244 114.554 -0.152 0.000 2.906 392 T HA 0.830 5.183 4.350 0.005 0.000 0.295 392 T C -1.183 173.377 174.700 -0.233 0.000 1.061 392 T CA -0.668 61.247 62.100 -0.308 0.000 1.000 392 T CB 1.359 69.754 68.868 -0.789 0.000 1.103 392 T HN 0.547 nan 8.240 nan 0.000 0.486 393 V N 1.301 121.124 119.914 -0.152 0.000 2.760 393 V HA 0.597 4.720 4.120 0.005 0.000 0.309 393 V C -0.157 176.028 176.094 0.151 0.000 1.077 393 V CA -0.790 61.505 62.300 -0.008 0.000 0.910 393 V CB 2.382 34.219 31.823 0.023 0.000 1.008 393 V HN 1.145 nan 8.190 nan 0.000 0.424 394 T N 2.315 116.974 114.554 0.176 0.000 2.758 394 T HA 0.344 4.696 4.350 0.005 0.000 0.285 394 T C 0.960 175.714 174.700 0.091 0.000 0.981 394 T CA 0.255 62.475 62.100 0.201 0.000 0.965 394 T CB 1.294 70.273 68.868 0.185 0.000 0.927 394 T HN 1.005 nan 8.240 nan 0.000 0.448 395 T N 1.117 115.712 114.554 0.068 0.000 3.014 395 T HA 0.264 4.617 4.350 0.005 0.000 0.250 395 T C 0.688 175.378 174.700 -0.016 0.000 1.060 395 T CA -0.236 61.872 62.100 0.013 0.000 1.040 395 T CB 0.429 69.290 68.868 -0.013 0.000 0.971 395 T HN 0.475 nan 8.240 nan 0.000 0.497 396 R N 0.396 120.888 120.500 -0.013 0.000 2.515 396 R HA 0.541 4.884 4.340 0.005 0.000 0.278 396 R C -1.728 174.552 176.300 -0.033 0.000 1.107 396 R CA -0.819 55.261 56.100 -0.033 0.000 0.945 396 R CB 1.363 31.629 30.300 -0.056 0.000 1.219 396 R HN 0.256 nan 8.270 nan 0.000 0.434 397 I N 5.550 126.103 120.570 -0.028 0.000 2.337 397 I HA 0.084 4.256 4.170 0.005 0.000 0.291 397 I C 0.974 177.068 176.117 -0.039 0.000 1.046 397 I CA -0.321 60.961 61.300 -0.030 0.000 1.324 397 I CB 1.615 39.604 38.000 -0.020 0.000 1.409 397 I HN 0.518 nan 8.210 nan 0.000 0.494 398 V N 4.380 124.264 119.914 -0.049 0.000 2.575 398 V HA -0.009 4.113 4.120 0.005 0.000 0.242 398 V C 0.909 176.980 176.094 -0.038 0.000 1.045 398 V CA 1.209 63.479 62.300 -0.051 0.000 1.065 398 V CB 0.015 31.796 31.823 -0.070 0.000 0.717 398 V HN 0.914 nan 8.190 nan 0.000 0.467 399 S N -1.886 113.792 115.700 -0.036 0.000 2.757 399 S HA 0.299 4.772 4.470 0.005 0.000 0.285 399 S C 0.115 174.700 174.600 -0.025 0.000 1.196 399 S CA -0.497 57.687 58.200 -0.027 0.000 0.856 399 S CB 1.601 64.786 63.200 -0.026 0.000 1.212 399 S HN -0.006 nan 8.310 nan 0.000 0.516 400 Q N -0.097 119.692 119.800 -0.019 0.000 2.226 400 Q HA 0.115 4.457 4.340 0.005 0.000 0.204 400 Q C 1.220 177.208 176.000 -0.019 0.000 0.975 400 Q CA 1.984 57.777 55.803 -0.016 0.000 0.866 400 Q CB -0.640 28.091 28.738 -0.012 0.000 0.915 400 Q HN 0.759 nan 8.270 nan 0.000 0.440 401 I N -3.546 117.010 120.570 -0.024 0.000 3.947 401 I HA 0.365 4.538 4.170 0.005 0.000 0.327 401 I C -0.428 175.665 176.117 -0.040 0.000 1.519 401 I CA -0.421 60.863 61.300 -0.028 0.000 1.122 401 I CB 0.335 38.322 38.000 -0.021 0.000 1.146 401 I HN -0.220 nan 8.210 nan 0.000 0.442 402 K N 1.192 121.564 120.400 -0.047 0.000 2.535 402 K HA 0.735 5.058 4.320 0.005 0.000 0.251 402 K C -0.882 175.674 176.600 -0.073 0.000 0.942 402 K CA -0.161 56.089 56.287 -0.063 0.000 0.798 402 K CB 1.983 34.448 32.500 -0.058 0.000 1.267 402 K HN 0.316 nan 8.250 nan 0.000 0.434 403 T N -0.067 114.430 114.554 -0.094 0.000 2.841 403 T HA 0.575 4.927 4.350 0.005 0.000 0.296 403 T C -1.190 173.444 174.700 -0.109 0.000 1.166 403 T CA -1.092 60.952 62.100 -0.092 0.000 1.007 403 T CB 1.684 70.499 68.868 -0.089 0.000 1.253 403 T HN 0.286 nan 8.240 nan 0.000 0.511 404 K N 0.027 120.380 120.400 -0.078 0.000 2.259 404 K HA 0.876 5.199 4.320 0.005 0.000 0.249 404 K C 0.093 176.729 176.600 0.059 0.000 0.942 404 K CA -0.515 55.742 56.287 -0.050 0.000 0.816 404 K CB 1.884 34.337 32.500 -0.079 0.000 1.155 404 K HN 1.196 nan 8.250 nan 0.000 0.428 405 G N -0.390 108.508 108.800 0.163 0.000 2.341 405 G HA2 0.576 4.538 3.960 0.005 0.000 0.299 405 G HA3 0.576 4.538 3.960 0.005 0.000 0.299 405 G C -1.902 173.190 174.900 0.321 0.000 1.274 405 G CA -0.203 45.044 45.100 0.244 0.000 0.853 405 G HN 0.619 nan 8.290 nan 0.000 0.493 406 A N -1.121 121.879 122.820 0.299 0.000 2.454 406 A HA 0.862 5.185 4.320 0.005 0.000 0.302 406 A C -1.747 175.921 177.584 0.141 0.000 1.079 406 A CA -0.605 51.575 52.037 0.238 0.000 0.731 406 A CB 2.045 21.165 19.000 0.200 0.000 1.299 406 A HN 1.883 nan 8.150 nan 0.000 0.413 407 L N 1.282 122.558 121.223 0.088 0.000 2.406 407 L HA 0.798 5.141 4.340 0.005 0.000 0.272 407 L C 0.049 176.923 176.870 0.006 0.000 0.980 407 L CA 0.088 54.960 54.840 0.054 0.000 0.831 407 L CB 1.750 43.887 42.059 0.129 0.000 1.253 407 L HN 0.949 nan 8.230 nan 0.000 0.406 408 G N 5.603 114.397 108.800 -0.009 0.000 2.452 408 G HA2 0.726 4.688 3.960 0.005 0.000 0.324 408 G HA3 0.726 4.688 3.960 0.005 0.000 0.324 408 G C -1.309 173.627 174.900 0.062 0.000 1.214 408 G CA -0.465 44.626 45.100 -0.015 0.000 0.947 408 G HN 0.576 nan 8.290 nan 0.000 0.478 409 I N 1.442 122.095 120.570 0.140 0.000 2.533 409 I HA 0.473 4.646 4.170 0.005 0.000 0.290 409 I C -0.221 176.056 176.117 0.267 0.000 1.056 409 I CA -0.773 60.653 61.300 0.211 0.000 1.057 409 I CB 2.534 40.688 38.000 0.257 0.000 1.240 409 I HN 0.614 nan 8.210 nan 0.000 0.423 410 S N 5.561 121.411 115.700 0.250 0.000 2.549 410 S HA 0.905 5.377 4.470 0.005 0.000 0.280 410 S C -0.912 173.968 174.600 0.467 0.000 1.109 410 S CA -0.641 57.687 58.200 0.215 0.000 0.905 410 S CB 2.424 65.570 63.200 -0.090 0.000 1.081 410 S HN 0.582 nan 8.310 nan 0.000 0.477 411 F N -1.893 118.242 119.950 0.309 0.000 2.741 411 F HA 0.776 5.306 4.527 0.005 0.000 0.311 411 F C -1.090 174.954 175.800 0.407 0.000 1.149 411 F CA -0.882 57.301 58.000 0.305 0.000 0.930 411 F CB 0.938 40.077 39.000 0.232 0.000 1.312 411 F HN 0.514 nan 8.300 nan 0.000 0.450 412 T N 2.354 117.128 114.554 0.367 0.000 2.829 412 T HA 0.529 4.882 4.350 0.005 0.000 0.282 412 T C -1.706 173.300 174.700 0.510 0.000 0.990 412 T CA -0.142 62.151 62.100 0.322 0.000 1.028 412 T CB 0.986 70.005 68.868 0.252 0.000 0.951 412 T HN 0.545 nan 8.240 nan 0.000 0.460 413 F N 4.763 124.919 119.950 0.343 0.000 2.445 413 F HA 0.548 5.078 4.527 0.005 0.000 0.348 413 F C 0.091 176.156 175.800 0.442 0.000 1.125 413 F CA -1.618 56.624 58.000 0.403 0.000 0.983 413 F CB -0.409 38.843 39.000 0.418 0.000 1.198 413 F HN 0.742 nan 8.300 nan 0.000 0.436 414 F N 2.579 122.420 119.950 -0.183 0.000 2.640 414 F HA -0.347 4.183 4.527 0.004 0.000 0.227 414 F C 1.961 177.779 175.800 0.030 0.000 1.481 414 F CA 1.809 59.735 58.000 -0.124 0.000 1.964 414 F CB -1.404 37.439 39.000 -0.261 0.000 0.564 414 F HN 0.502 nan 8.300 nan 0.000 0.224 415 G N -0.792 108.164 108.800 0.260 0.000 3.277 415 G HA2 0.410 4.373 3.960 0.005 0.000 0.243 415 G HA3 0.410 4.373 3.960 0.005 0.000 0.243 415 G C -0.400 174.585 174.900 0.142 0.000 1.107 415 G CA 0.770 45.965 45.100 0.158 0.000 0.771 415 G HN 0.429 nan 8.290 nan 0.000 0.544 416 T N 1.267 115.950 114.554 0.214 0.000 2.779 416 T HA 0.508 4.860 4.350 0.005 0.000 0.280 416 T C 0.140 174.942 174.700 0.169 0.000 0.987 416 T CA -0.400 61.788 62.100 0.146 0.000 0.966 416 T CB 1.646 70.610 68.868 0.160 0.000 0.933 416 T HN 0.221 nan 8.240 nan 0.000 0.442 417 S N 2.633 118.354 115.700 0.034 0.000 2.585 417 S HA 0.798 5.271 4.470 0.005 0.000 0.277 417 S C -0.821 173.734 174.600 -0.075 0.000 1.241 417 S CA -0.747 57.528 58.200 0.125 0.000 1.041 417 S CB 0.546 63.860 63.200 0.191 0.000 0.987 417 S HN 0.497 nan 8.310 nan 0.000 0.512 418 F N 0.723 120.603 119.950 -0.116 0.000 2.551 418 F HA 0.672 5.201 4.527 0.004 0.000 0.316 418 F C -0.606 174.882 175.800 -0.520 0.000 1.089 418 F CA -1.064 56.727 58.000 -0.349 0.000 0.915 418 F CB 2.138 40.813 39.000 -0.542 0.000 1.186 418 F HN 0.572 nan 8.300 nan 0.000 0.456 419 L N 3.628 124.519 121.223 -0.553 0.000 2.409 419 L HA 0.668 5.010 4.340 0.005 0.000 0.272 419 L C -2.001 174.606 176.870 -0.438 0.000 0.980 419 L CA -0.626 53.806 54.840 -0.680 0.000 0.826 419 L CB 1.112 42.515 42.059 -1.093 0.000 1.268 419 L HN 0.408 nan 8.230 nan 0.000 0.407 420 F N 5.803 125.834 119.950 0.135 0.000 2.467 420 F HA 0.662 5.192 4.527 0.004 0.000 0.336 420 F C -0.126 175.735 175.800 0.101 0.000 1.123 420 F CA -0.460 57.760 58.000 0.367 0.000 0.964 420 F CB 1.682 40.995 39.000 0.523 0.000 1.136 420 F HN 0.245 nan 8.300 nan 0.000 0.447 421 I N 2.108 122.710 120.570 0.053 0.000 2.498 421 I HA 0.391 4.563 4.170 0.005 0.000 0.290 421 I C -0.308 175.467 176.117 -0.571 0.000 1.032 421 I CA -0.522 60.596 61.300 -0.303 0.000 1.073 421 I CB 2.425 39.975 38.000 -0.749 0.000 1.251 421 I HN 0.480 nan 8.210 nan 0.000 0.426 422 T N 3.732 118.044 114.554 -0.404 0.000 2.885 422 T HA 0.680 5.033 4.350 0.005 0.000 0.285 422 T C -0.700 174.015 174.700 0.025 0.000 1.019 422 T CA -0.229 61.644 62.100 -0.378 0.000 1.010 422 T CB 1.262 69.951 68.868 -0.298 0.000 1.022 422 T HN 0.600 nan 8.240 nan 0.000 0.466 423 S N 1.747 117.513 115.700 0.109 0.000 2.588 423 S HA 0.456 4.929 4.470 0.005 0.000 0.275 423 S C -1.656 173.041 174.600 0.162 0.000 1.130 423 S CA -0.698 57.688 58.200 0.311 0.000 0.855 423 S CB 1.444 65.107 63.200 0.771 0.000 1.116 423 S HN 0.830 nan 8.310 nan 0.000 0.472 424 H N 1.200 120.377 119.070 0.180 0.000 2.800 424 H HA 0.497 5.056 4.556 0.004 0.000 0.322 424 H C -1.357 174.170 175.328 0.332 0.000 0.979 424 H CA -0.678 55.430 56.048 0.099 0.000 1.277 424 H CB 0.353 30.116 29.762 0.002 0.000 1.484 424 H HN 0.301 nan 8.280 nan 0.000 0.512 425 F N 1.788 121.887 119.950 0.250 0.000 2.370 425 F HA 0.140 4.669 4.527 0.003 0.000 0.324 425 F C 1.157 176.935 175.800 -0.037 0.000 1.116 425 F CA -0.810 57.262 58.000 0.120 0.000 1.123 425 F CB 1.188 40.275 39.000 0.145 0.000 1.238 425 F HN 0.443 nan 8.300 nan 0.000 0.536 426 T N 1.698 116.284 114.554 0.053 0.000 2.867 426 T HA 0.128 4.481 4.350 0.005 0.000 0.290 426 T C 0.267 174.949 174.700 -0.030 0.000 1.025 426 T CA 0.079 62.151 62.100 -0.046 0.000 1.146 426 T CB -0.227 68.591 68.868 -0.084 0.000 1.024 426 T HN 0.632 nan 8.240 nan 0.000 0.519 427 S N 1.846 117.519 115.700 -0.045 0.000 2.687 427 S HA 0.822 5.295 4.470 0.005 0.000 0.283 427 S C 0.271 174.863 174.600 -0.014 0.000 1.170 427 S CA -0.193 57.997 58.200 -0.016 0.000 1.008 427 S CB 1.693 64.894 63.200 0.002 0.000 1.026 427 S HN 1.556 nan 8.310 nan 0.000 0.541 428 G N 1.151 109.956 108.800 0.008 0.000 2.764 428 G HA2 0.054 4.017 3.960 0.005 0.000 0.678 428 G HA3 0.054 4.017 3.960 0.005 0.000 0.678 428 G C -0.409 174.503 174.900 0.020 0.000 1.341 428 G CA -0.391 44.720 45.100 0.018 0.000 0.836 428 G HN 0.554 nan 8.290 nan 0.000 0.632 429 D N 0.830 121.255 120.400 0.041 0.000 2.133 429 D HA -0.052 4.591 4.640 0.005 0.000 0.195 429 D C 2.440 178.765 176.300 0.042 0.000 0.997 429 D CA 2.343 56.374 54.000 0.051 0.000 0.840 429 D CB -0.133 40.697 40.800 0.051 0.000 0.947 429 D HN 0.878 nan 8.370 nan 0.000 0.452 430 G N -0.627 108.190 108.800 0.028 0.000 3.383 430 G HA2 -0.023 3.939 3.960 0.005 0.000 0.251 430 G HA3 -0.023 3.939 3.960 0.005 0.000 0.251 430 G C 0.734 175.641 174.900 0.012 0.000 1.203 430 G CA -0.206 44.908 45.100 0.024 0.000 0.852 430 G HN 0.044 nan 8.290 nan 0.000 0.531 431 K N 0.945 121.343 120.400 -0.003 0.000 2.699 431 K HA 0.220 4.543 4.320 0.005 0.000 0.210 431 K C 1.465 178.041 176.600 -0.039 0.000 1.076 431 K CA -0.265 56.007 56.287 -0.026 0.000 1.109 431 K CB 1.099 33.574 32.500 -0.043 0.000 0.862 431 K HN 0.139 nan 8.250 nan 0.000 0.470 432 V N 1.068 120.987 119.914 0.009 0.000 2.332 432 V HA -0.310 3.812 4.120 0.005 0.000 0.248 432 V C 2.409 178.530 176.094 0.045 0.000 1.055 432 V CA 2.410 64.749 62.300 0.066 0.000 1.038 432 V CB -0.508 31.413 31.823 0.163 0.000 0.651 432 V HN 0.426 nan 8.190 nan 0.000 0.450 433 A N -0.344 122.489 122.820 0.021 0.000 1.940 433 A HA -0.258 4.065 4.320 0.005 0.000 0.219 433 A C 2.106 179.674 177.584 -0.027 0.000 1.176 433 A CA 2.080 54.119 52.037 0.004 0.000 0.631 433 A CB -0.464 18.536 19.000 -0.001 0.000 0.814 433 A HN 0.582 nan 8.150 nan 0.000 0.446 434 E N -0.359 119.812 120.200 -0.049 0.000 2.107 434 E HA -0.086 4.267 4.350 0.005 0.000 0.191 434 E C 2.232 178.746 176.600 -0.143 0.000 0.982 434 E CA 0.968 57.318 56.400 -0.083 0.000 0.809 434 E CB -0.168 29.485 29.700 -0.078 0.000 0.756 434 E HN 0.566 nan 8.360 nan 0.000 0.459 435 R N -0.097 120.314 120.500 -0.148 0.000 2.120 435 R HA -0.093 4.250 4.340 0.005 0.000 0.234 435 R C 1.890 178.083 176.300 -0.180 0.000 1.123 435 R CA 0.713 56.678 56.100 -0.225 0.000 0.975 435 R CB -0.290 29.846 30.300 -0.273 0.000 0.866 435 R HN 0.123 nan 8.270 nan 0.000 0.446 436 L N 0.697 121.897 121.223 -0.038 0.000 2.046 436 L HA -0.158 4.185 4.340 0.005 0.000 0.208 436 L C 2.192 179.035 176.870 -0.044 0.000 1.077 436 L CA 1.574 56.404 54.840 -0.016 0.000 0.747 436 L CB -0.528 41.537 42.059 0.010 0.000 0.896 436 L HN 0.176 nan 8.230 nan 0.000 0.432 437 L N -1.100 120.067 121.223 -0.094 0.000 2.156 437 L HA -0.179 4.164 4.340 0.005 0.000 0.208 437 L C 2.099 178.866 176.870 -0.172 0.000 1.095 437 L CA 0.736 55.515 54.840 -0.101 0.000 0.770 437 L CB -0.478 41.529 42.059 -0.087 0.000 0.914 437 L HN 0.300 nan 8.230 nan 0.000 0.439 438 D N -0.712 119.491 120.400 -0.329 0.000 2.117 438 D HA -0.244 4.398 4.640 0.005 0.000 0.198 438 D C 1.832 177.911 176.300 -0.368 0.000 0.982 438 D CA 1.298 55.005 54.000 -0.489 0.000 0.828 438 D CB -0.186 39.950 40.800 -1.106 0.000 0.967 438 D HN 0.321 nan 8.370 nan 0.000 0.464 439 Y N 2.137 122.121 120.300 -0.527 0.000 2.097 439 Y HA -0.290 4.263 4.550 0.005 0.000 0.282 439 Y C 2.534 178.443 175.900 0.015 0.000 1.152 439 Y CA 2.868 60.850 58.100 -0.196 0.000 1.136 439 Y CB -0.815 37.324 38.460 -0.536 0.000 0.975 439 Y HN 0.038 nan 8.280 nan 0.000 0.498 440 T N -1.377 112.984 114.554 -0.322 0.000 2.777 440 T HA -0.158 4.195 4.350 0.005 0.000 0.266 440 T C 1.942 176.514 174.700 -0.214 0.000 1.040 440 T CA 1.519 63.398 62.100 -0.370 0.000 1.141 440 T CB -0.548 68.244 68.868 -0.126 0.000 0.868 440 T HN 0.392 nan 8.240 nan 0.000 0.444 441 R N 0.802 121.226 120.500 -0.127 0.000 2.091 441 R HA -0.058 4.284 4.340 0.005 0.000 0.238 441 R C 2.832 179.104 176.300 -0.046 0.000 1.136 441 R CA 1.983 58.040 56.100 -0.072 0.000 0.959 441 R CB -0.861 29.407 30.300 -0.053 0.000 0.856 441 R HN 0.456 nan 8.270 nan 0.000 0.437 442 T N 0.521 115.070 114.554 -0.009 0.000 2.737 442 T HA -0.107 4.246 4.350 0.005 0.000 0.265 442 T C 1.983 176.656 174.700 -0.044 0.000 1.038 442 T CA 1.594 63.718 62.100 0.040 0.000 1.144 442 T CB -0.218 68.800 68.868 0.249 0.000 0.866 442 T HN 0.270 nan 8.240 nan 0.000 0.434 443 V N 0.375 120.234 119.914 -0.092 0.000 2.809 443 V HA -0.068 4.055 4.120 0.005 0.000 0.256 443 V C 1.986 178.042 176.094 -0.063 0.000 1.080 443 V CA 1.241 63.487 62.300 -0.090 0.000 1.102 443 V CB -0.935 30.823 31.823 -0.109 0.000 0.705 443 V HN 0.417 nan 8.190 nan 0.000 0.475 444 Q N 0.657 120.410 119.800 -0.077 0.000 2.311 444 Q HA 0.255 4.598 4.340 0.005 0.000 0.203 444 Q C 2.135 178.119 176.000 -0.026 0.000 0.954 444 Q CA 1.367 57.143 55.803 -0.045 0.000 0.885 444 Q CB -0.034 28.674 28.738 -0.051 0.000 0.963 444 Q HN 0.783 nan 8.270 nan 0.000 0.471 445 A N -0.150 122.654 122.820 -0.027 0.000 2.259 445 A HA 0.222 4.545 4.320 0.005 0.000 0.213 445 A C 0.605 178.180 177.584 -0.014 0.000 1.209 445 A CA -0.335 51.692 52.037 -0.017 0.000 0.910 445 A CB 0.388 19.379 19.000 -0.014 0.000 0.946 445 A HN 0.164 nan 8.150 nan 0.000 0.497 446 L N 1.857 123.067 121.223 -0.022 0.000 2.477 446 L HA 0.103 4.446 4.340 0.005 0.000 0.272 446 L C -0.479 176.400 176.870 0.014 0.000 1.157 446 L CA -0.269 54.559 54.840 -0.021 0.000 0.889 446 L CB 1.282 43.311 42.059 -0.051 0.000 1.158 446 L HN 0.077 nan 8.230 nan 0.000 0.473 447 V N 6.904 126.829 119.914 0.019 0.000 2.174 447 V HA 0.316 4.439 4.120 0.005 0.000 0.259 447 V C 0.213 176.352 176.094 0.075 0.000 1.261 447 V CA -0.015 62.309 62.300 0.040 0.000 1.137 447 V CB -0.405 31.433 31.823 0.025 0.000 1.290 447 V HN 0.505 nan 8.190 nan 0.000 0.486 448 L N 5.092 126.389 121.223 0.124 0.000 2.424 448 L HA 0.608 4.951 4.340 0.005 0.000 0.258 448 L C -2.376 174.663 176.870 0.282 0.000 0.995 448 L CA -1.757 53.220 54.840 0.228 0.000 0.821 448 L CB 3.624 45.837 42.059 0.257 0.000 1.383 448 L HN 0.241 nan 8.230 nan 0.000 0.410 449 P HA 0.386 nan 4.420 nan 0.000 0.286 449 P C -0.661 176.706 177.300 0.111 0.000 1.293 449 P CA -0.192 63.050 63.100 0.236 0.000 0.770 449 P CB 1.675 33.459 31.700 0.141 0.000 1.206 450 R N -1.177 119.383 120.500 0.100 0.000 4.494 450 R HA 0.192 4.535 4.340 0.005 0.000 0.124 450 R C 1.942 178.274 176.300 0.054 0.000 1.588 450 R CA -0.187 55.952 56.100 0.065 0.000 1.083 450 R CB -0.738 29.600 30.300 0.064 0.000 1.313 450 R HN 0.287 nan 8.270 nan 0.000 0.426 451 N N 0.980 119.718 118.700 0.064 0.000 2.331 451 N HA -0.003 4.740 4.740 0.005 0.000 0.180 451 N C 0.102 175.647 175.510 0.060 0.000 1.019 451 N CA 0.709 53.792 53.050 0.055 0.000 0.881 451 N CB 0.285 38.806 38.487 0.056 0.000 0.972 451 N HN -0.040 nan 8.380 nan 0.000 0.435 452 V N 3.734 123.696 119.914 0.081 0.000 2.406 452 V HA 0.234 4.357 4.120 0.005 0.000 0.272 452 V C -2.054 174.068 176.094 0.047 0.000 1.043 452 V CA -1.599 60.752 62.300 0.085 0.000 0.915 452 V CB 1.327 33.235 31.823 0.141 0.000 0.988 452 V HN 0.004 nan 8.190 nan 0.000 0.466 453 P HA 0.084 nan 4.420 nan 0.000 0.271 453 P C -0.357 176.905 177.300 -0.064 0.000 1.218 453 P CA -0.303 62.786 63.100 -0.019 0.000 0.780 453 P CB 0.418 32.108 31.700 -0.017 0.000 0.901 454 D N 1.072 121.398 120.400 -0.123 0.000 2.488 454 D HA -0.041 4.601 4.640 0.005 0.000 0.238 454 D C 1.040 177.247 176.300 -0.155 0.000 1.138 454 D CA 0.542 54.416 54.000 -0.210 0.000 0.873 454 D CB 0.681 41.354 40.800 -0.211 0.000 1.183 454 D HN 0.366 nan 8.370 nan 0.000 0.458 455 T N 0.653 115.115 114.554 -0.153 0.000 3.088 455 T HA -0.035 4.318 4.350 0.005 0.000 0.259 455 T C 0.851 175.485 174.700 -0.110 0.000 1.122 455 T CA -0.045 61.999 62.100 -0.094 0.000 1.095 455 T CB 0.155 68.995 68.868 -0.046 0.000 0.930 455 T HN 0.295 nan 8.240 nan 0.000 0.508 456 N N 1.234 119.846 118.700 -0.148 0.000 2.732 456 N HA 0.254 4.997 4.740 0.005 0.000 0.235 456 N C -2.517 172.894 175.510 -0.165 0.000 1.466 456 N CA -1.611 51.347 53.050 -0.153 0.000 0.751 456 N CB 1.654 40.083 38.487 -0.097 0.000 1.317 456 N HN 0.033 nan 8.380 nan 0.000 0.525 457 P HA -0.081 nan 4.420 nan 0.000 0.219 457 P C 1.032 178.356 177.300 0.040 0.000 1.150 457 P CA 0.898 63.930 63.100 -0.112 0.000 0.814 457 P CB 0.137 31.769 31.700 -0.114 0.000 0.787 458 Y N 0.373 120.645 120.300 -0.047 0.000 2.403 458 Y HA -0.063 4.489 4.550 0.004 0.000 0.291 458 Y C 2.395 178.267 175.900 -0.047 0.000 1.143 458 Y CA 0.241 58.318 58.100 -0.039 0.000 1.257 458 Y CB -1.163 37.280 38.460 -0.028 0.000 0.984 458 Y HN -0.067 nan 8.280 nan 0.000 0.550 459 R N -0.051 120.495 120.500 0.076 0.000 2.299 459 R HA 0.115 4.458 4.340 0.005 0.000 0.197 459 R C 0.456 176.742 176.300 -0.024 0.000 0.971 459 R CA 0.146 56.247 56.100 0.001 0.000 1.030 459 R CB -0.194 30.068 30.300 -0.064 0.000 0.932 459 R HN 0.109 nan 8.270 nan 0.000 0.477 460 S N 0.361 116.050 115.700 -0.019 0.000 2.584 460 S HA 0.279 4.752 4.470 0.005 0.000 0.273 460 S C 0.019 174.614 174.600 -0.008 0.000 1.311 460 S CA -0.208 57.972 58.200 -0.034 0.000 1.034 460 S CB 1.822 64.987 63.200 -0.059 0.000 0.939 460 S HN -0.012 nan 8.310 nan 0.000 0.513 461 S N 1.310 117.006 115.700 -0.006 0.000 2.482 461 S HA 0.509 4.981 4.470 0.005 0.000 0.303 461 S C 1.076 175.680 174.600 0.006 0.000 1.091 461 S CA -0.625 57.578 58.200 0.004 0.000 1.057 461 S CB 1.679 64.886 63.200 0.012 0.000 1.031 461 S HN 0.805 nan 8.310 nan 0.000 0.485 462 A N 2.327 125.150 122.820 0.006 0.000 2.019 462 A HA 0.084 4.407 4.320 0.005 0.000 0.219 462 A C 1.887 179.475 177.584 0.008 0.000 1.164 462 A CA 1.654 53.695 52.037 0.005 0.000 0.644 462 A CB -0.585 18.417 19.000 0.003 0.000 0.805 462 A HN 0.898 nan 8.150 nan 0.000 0.449 463 A N -1.534 121.292 122.820 0.009 0.000 2.218 463 A HA 0.241 4.564 4.320 0.005 0.000 0.209 463 A C 0.516 178.104 177.584 0.007 0.000 1.168 463 A CA 0.825 52.864 52.037 0.005 0.000 0.804 463 A CB 0.071 19.075 19.000 0.006 0.000 0.834 463 A HN 0.335 nan 8.150 nan 0.000 0.482 464 D N -0.804 119.613 120.400 0.028 0.000 2.386 464 D HA 0.186 4.829 4.640 0.005 0.000 0.247 464 D C 0.638 176.984 176.300 0.076 0.000 1.336 464 D CA -0.267 53.765 54.000 0.054 0.000 0.976 464 D CB 1.427 42.283 40.800 0.093 0.000 1.257 464 D HN -0.130 nan 8.370 nan 0.000 0.570 465 V N 3.759 123.718 119.914 0.076 0.000 2.546 465 V HA -0.216 3.907 4.120 0.005 0.000 0.254 465 V C 2.033 178.251 176.094 0.207 0.000 1.076 465 V CA 3.159 65.534 62.300 0.125 0.000 1.087 465 V CB -0.489 31.388 31.823 0.091 0.000 0.674 465 V HN 0.792 nan 8.190 nan 0.000 0.470 466 T N -2.792 111.881 114.554 0.198 0.000 3.160 466 T HA -0.094 4.259 4.350 0.005 0.000 0.257 466 T C 1.474 176.254 174.700 0.134 0.000 1.147 466 T CA 1.215 63.456 62.100 0.234 0.000 1.064 466 T CB -0.631 68.500 68.868 0.437 0.000 0.949 466 T HN 0.708 nan 8.240 nan 0.000 0.526 467 T N -0.781 113.832 114.554 0.097 0.000 3.107 467 T HA 0.218 4.571 4.350 0.005 0.000 0.249 467 T C 1.639 176.317 174.700 -0.036 0.000 1.096 467 T CA -0.411 61.697 62.100 0.012 0.000 1.012 467 T CB -0.207 68.664 68.868 0.004 0.000 0.977 467 T HN 0.393 nan 8.240 nan 0.000 0.527 468 R N -0.101 120.388 120.500 -0.019 0.000 2.359 468 R HA 0.367 4.710 4.340 0.005 0.000 0.231 468 R C -0.881 175.027 176.300 -0.654 0.000 0.913 468 R CA -0.005 55.921 56.100 -0.291 0.000 1.075 468 R CB 0.142 30.245 30.300 -0.328 0.000 1.087 468 R HN 0.375 nan 8.270 nan 0.000 0.515 469 F N -0.693 119.194 119.950 -0.105 0.000 2.576 469 F HA 0.232 4.762 4.527 0.005 0.000 0.313 469 F C 0.927 176.606 175.800 -0.202 0.000 1.078 469 F CA -1.098 56.818 58.000 -0.140 0.000 0.921 469 F CB 1.736 40.651 39.000 -0.142 0.000 1.232 469 F HN -0.260 nan 8.300 nan 0.000 0.459 470 D N 0.374 120.739 120.400 -0.058 0.000 2.144 470 D HA -0.058 4.585 4.640 0.005 0.000 0.200 470 D C -0.015 176.139 176.300 -0.243 0.000 0.978 470 D CA 1.487 55.399 54.000 -0.148 0.000 0.833 470 D CB 0.276 41.003 40.800 -0.121 0.000 0.961 470 D HN 0.414 nan 8.370 nan 0.000 0.470 471 E N 0.382 120.367 120.200 -0.360 0.000 2.263 471 E HA 0.435 4.788 4.350 0.005 0.000 0.268 471 E C -0.861 175.482 176.600 -0.429 0.000 0.884 471 E CA -0.617 55.501 56.400 -0.470 0.000 0.766 471 E CB 2.931 32.212 29.700 -0.698 0.000 1.196 471 E HN -0.223 nan 8.360 nan 0.000 0.416 472 V N 2.998 122.611 119.914 -0.502 0.000 2.588 472 V HA 0.538 4.661 4.120 0.005 0.000 0.304 472 V C -0.931 174.882 176.094 -0.468 0.000 1.042 472 V CA -0.760 61.331 62.300 -0.348 0.000 0.877 472 V CB 1.130 32.858 31.823 -0.159 0.000 0.996 472 V HN 0.513 nan 8.190 nan 0.000 0.425 473 F N 3.359 123.370 119.950 0.103 0.000 2.518 473 F HA 0.586 5.116 4.527 0.005 0.000 0.323 473 F C -0.706 175.513 175.800 0.698 0.000 1.129 473 F CA -0.433 57.812 58.000 0.409 0.000 0.920 473 F CB 1.984 41.190 39.000 0.343 0.000 1.160 473 F HN 0.511 nan 8.300 nan 0.000 0.440 474 W N 7.270 128.948 121.300 0.630 0.000 2.554 474 W HA 0.600 5.264 4.660 0.007 0.000 0.324 474 W C -2.154 174.682 176.519 0.528 0.000 1.018 474 W CA -2.172 55.401 57.345 0.380 0.000 1.243 474 W CB 1.482 30.986 29.460 0.074 0.000 1.345 474 W HN 0.387 nan 8.180 nan 0.000 0.441 475 F N 3.497 123.897 119.950 0.750 0.000 2.581 475 F HA 0.931 5.461 4.527 0.005 0.000 0.311 475 F C -0.018 175.798 175.800 0.026 0.000 1.113 475 F CA -1.238 56.992 58.000 0.382 0.000 0.935 475 F CB 1.376 40.611 39.000 0.391 0.000 1.232 475 F HN 0.545 nan 8.300 nan 0.000 0.445 476 G N 0.851 109.372 108.800 -0.465 0.000 2.340 476 G HA2 0.305 4.268 3.960 0.005 0.000 0.299 476 G HA3 0.305 4.268 3.960 0.005 0.000 0.299 476 G C -2.313 172.123 174.900 -0.773 0.000 1.291 476 G CA -0.888 43.831 45.100 -0.634 0.000 0.841 476 G HN 0.730 nan 8.290 nan 0.000 0.500 477 D N 0.250 120.304 120.400 -0.578 0.000 2.453 477 D HA 0.373 5.016 4.640 0.005 0.000 0.223 477 D C 0.500 176.597 176.300 -0.340 0.000 1.183 477 D CA -0.661 53.089 54.000 -0.417 0.000 0.933 477 D CB -0.003 40.498 40.800 -0.498 0.000 1.038 477 D HN 0.104 nan 8.370 nan 0.000 0.513 478 F N 1.982 121.858 119.950 -0.124 0.000 2.661 478 F HA 0.073 4.602 4.527 0.004 0.000 0.298 478 F C 1.722 177.480 175.800 -0.070 0.000 1.137 478 F CA -0.185 57.646 58.000 -0.281 0.000 1.454 478 F CB -0.416 38.511 39.000 -0.122 0.000 1.103 478 F HN 0.374 nan 8.300 nan 0.000 0.577 479 N N -0.623 118.153 118.700 0.128 0.000 2.753 479 N HA -0.241 4.502 4.740 0.005 0.000 0.251 479 N C -0.462 175.037 175.510 -0.018 0.000 1.097 479 N CA 0.487 53.557 53.050 0.034 0.000 0.786 479 N CB -1.643 36.855 38.487 0.019 0.000 1.137 479 N HN 0.142 nan 8.380 nan 0.000 0.566 480 F N 1.038 121.115 119.950 0.211 0.000 2.429 480 F HA 0.303 4.831 4.527 0.002 0.000 0.348 480 F C 1.614 177.515 175.800 0.169 0.000 1.109 480 F CA 0.171 58.279 58.000 0.181 0.000 1.232 480 F CB 0.647 39.751 39.000 0.173 0.000 1.157 480 F HN -0.243 nan 8.300 nan 0.000 0.564 481 R N 2.165 122.858 120.500 0.322 0.000 2.923 481 R HA 0.576 4.918 4.340 0.005 0.000 0.252 481 R C -1.010 175.422 176.300 0.219 0.000 1.130 481 R CA -1.188 55.051 56.100 0.232 0.000 1.043 481 R CB 0.939 31.337 30.300 0.163 0.000 1.205 481 R HN 0.590 nan 8.270 nan 0.000 0.495 482 L N 1.385 122.708 121.223 0.166 0.000 2.290 482 L HA 0.275 4.618 4.340 0.005 0.000 0.284 482 L C 0.313 177.256 176.870 0.122 0.000 1.078 482 L CA -0.251 54.681 54.840 0.153 0.000 0.815 482 L CB 1.247 43.360 42.059 0.091 0.000 1.162 482 L HN 0.484 nan 8.230 nan 0.000 0.435 483 S N 1.401 117.200 115.700 0.166 0.000 2.614 483 S HA 0.563 5.035 4.470 0.005 0.000 0.265 483 S C 1.014 175.710 174.600 0.160 0.000 1.303 483 S CA 0.269 58.556 58.200 0.144 0.000 1.000 483 S CB 1.469 64.751 63.200 0.137 0.000 0.935 483 S HN 1.012 nan 8.310 nan 0.000 0.551 484 G N -0.314 108.552 108.800 0.110 0.000 2.253 484 G HA2 0.278 4.241 3.960 0.005 0.000 0.209 484 G HA3 0.278 4.241 3.960 0.005 0.000 0.209 484 G C 0.550 175.459 174.900 0.015 0.000 0.997 484 G CA -0.107 45.047 45.100 0.091 0.000 0.640 484 G HN 1.915 nan 8.290 nan 0.000 0.496 485 G N -0.812 107.985 108.800 -0.004 0.000 2.699 485 G HA2 0.252 4.215 3.960 0.005 0.000 0.686 485 G HA3 0.252 4.215 3.960 0.005 0.000 0.686 485 G C 0.231 175.097 174.900 -0.058 0.000 1.301 485 G CA 0.636 45.722 45.100 -0.023 0.000 0.816 485 G HN 1.384 nan 8.290 nan 0.000 0.595 486 R N -0.242 120.223 120.500 -0.059 0.000 2.091 486 R HA -0.033 4.310 4.340 0.005 0.000 0.238 486 R C 2.773 179.022 176.300 -0.084 0.000 1.136 486 R CA 3.204 59.254 56.100 -0.084 0.000 0.959 486 R CB -1.005 29.252 30.300 -0.072 0.000 0.856 486 R HN 0.710 nan 8.270 nan 0.000 0.437 487 T N -0.415 114.103 114.554 -0.060 0.000 2.708 487 T HA -0.079 4.273 4.350 0.005 0.000 0.266 487 T C 1.799 176.460 174.700 -0.065 0.000 1.037 487 T CA 1.486 63.554 62.100 -0.053 0.000 1.146 487 T CB -0.322 68.526 68.868 -0.034 0.000 0.865 487 T HN 0.024 nan 8.240 nan 0.000 0.435 488 V N 1.184 121.054 119.914 -0.072 0.000 2.427 488 V HA -0.106 4.017 4.120 0.005 0.000 0.248 488 V C 2.621 178.622 176.094 -0.155 0.000 1.051 488 V CA 1.147 63.391 62.300 -0.093 0.000 1.048 488 V CB -0.431 31.345 31.823 -0.078 0.000 0.666 488 V HN 0.317 nan 8.190 nan 0.000 0.456 489 V N -0.187 119.620 119.914 -0.178 0.000 2.453 489 V HA -0.192 3.931 4.120 0.005 0.000 0.247 489 V C 2.236 178.224 176.094 -0.176 0.000 1.048 489 V CA 1.866 64.035 62.300 -0.218 0.000 1.049 489 V CB -0.625 31.063 31.823 -0.223 0.000 0.672 489 V HN 0.529 nan 8.190 nan 0.000 0.457 490 D N 0.708 121.022 120.400 -0.143 0.000 2.149 490 D HA -0.141 4.501 4.640 0.005 0.000 0.198 490 D C 2.234 178.491 176.300 -0.073 0.000 0.990 490 D CA 1.675 55.612 54.000 -0.106 0.000 0.839 490 D CB -0.263 40.491 40.800 -0.077 0.000 0.948 490 D HN 0.436 nan 8.370 nan 0.000 0.460 491 A N 0.489 123.268 122.820 -0.069 0.000 1.902 491 A HA -0.109 4.214 4.320 0.005 0.000 0.217 491 A C 2.374 179.932 177.584 -0.044 0.000 1.181 491 A CA 0.866 52.876 52.037 -0.046 0.000 0.623 491 A CB -0.714 18.262 19.000 -0.040 0.000 0.818 491 A HN 0.225 nan 8.150 nan 0.000 0.443 492 L N -0.850 120.331 121.223 -0.070 0.000 2.201 492 L HA -0.065 4.278 4.340 0.005 0.000 0.212 492 L C 2.165 179.015 176.870 -0.034 0.000 1.105 492 L CA 0.593 55.401 54.840 -0.054 0.000 0.775 492 L CB -0.331 41.673 42.059 -0.092 0.000 0.913 492 L HN 0.341 nan 8.230 nan 0.000 0.440 493 L N -1.157 120.035 121.223 -0.050 0.000 2.478 493 L HA -0.051 4.292 4.340 0.005 0.000 0.223 493 L C 1.184 178.061 176.870 0.012 0.000 1.140 493 L CA -0.227 54.601 54.840 -0.021 0.000 0.842 493 L CB -0.197 41.830 42.059 -0.054 0.000 0.953 493 L HN 0.331 nan 8.230 nan 0.000 0.452 499 V N 2.465 122.415 119.914 0.059 0.000 2.508 499 V HA 0.213 4.336 4.120 0.005 0.000 0.281 499 V C 0.339 176.470 176.094 0.061 0.000 1.041 499 V CA 0.151 62.487 62.300 0.061 0.000 1.016 499 V CB 1.316 33.187 31.823 0.079 0.000 0.984 499 V HN 0.941 nan 8.190 nan 0.000 0.478 500 D N 4.755 125.185 120.400 0.051 0.000 2.435 500 D HA 0.135 4.777 4.640 0.005 0.000 0.230 500 D C 0.891 177.224 176.300 0.054 0.000 1.215 500 D CA 0.046 54.076 54.000 0.050 0.000 0.947 500 D CB 1.263 42.088 40.800 0.041 0.000 1.048 500 D HN 0.267 nan 8.370 nan 0.000 0.512 501 V N 5.458 125.409 119.914 0.061 0.000 2.307 501 V HA -0.136 3.987 4.120 0.005 0.000 0.245 501 V C -0.688 175.409 176.094 0.005 0.000 1.045 501 V CA 1.315 63.644 62.300 0.048 0.000 1.024 501 V CB -1.136 30.711 31.823 0.040 0.000 0.651 501 V HN 0.472 nan 8.190 nan 0.000 0.449 502 P HA -0.226 nan 4.420 nan 0.000 0.216 502 P C 1.686 178.991 177.300 0.008 0.000 1.157 502 P CA 2.356 65.447 63.100 -0.015 0.000 0.880 502 P CB -0.177 31.527 31.700 0.007 0.000 0.791 503 A N -1.172 121.671 122.820 0.037 0.000 1.930 503 A HA -0.163 4.160 4.320 0.005 0.000 0.217 503 A C 2.143 179.808 177.584 0.136 0.000 1.175 503 A CA 1.273 53.352 52.037 0.070 0.000 0.627 503 A CB -1.595 17.446 19.000 0.068 0.000 0.815 503 A HN 0.115 nan 8.150 nan 0.000 0.443 504 L N -0.215 121.070 121.223 0.104 0.000 2.046 504 L HA -0.086 4.257 4.340 0.005 0.000 0.208 504 L C 2.232 179.205 176.870 0.172 0.000 1.077 504 L CA 1.621 56.538 54.840 0.129 0.000 0.747 504 L CB -0.541 41.588 42.059 0.117 0.000 0.896 504 L HN 0.412 nan 8.230 nan 0.000 0.432 505 L N -1.057 120.198 121.223 0.054 0.000 2.362 505 L HA -0.147 4.196 4.340 0.005 0.000 0.219 505 L C 2.327 179.196 176.870 -0.002 0.000 1.134 505 L CA 0.268 55.087 54.840 -0.035 0.000 0.807 505 L CB -0.565 41.392 42.059 -0.170 0.000 0.927 505 L HN 0.324 nan 8.230 nan 0.000 0.447 506 Q N -0.424 119.391 119.800 0.025 0.000 2.364 506 Q HA -0.180 4.162 4.340 0.005 0.000 0.209 506 Q C 1.414 177.317 176.000 -0.161 0.000 0.977 506 Q CA 1.341 57.100 55.803 -0.073 0.000 0.885 506 Q CB -0.196 28.477 28.738 -0.110 0.000 0.941 506 Q HN 0.634 nan 8.270 nan 0.000 0.464 507 H N -0.924 118.148 119.070 0.002 0.000 2.551 507 H HA 0.094 4.650 4.556 0.001 0.000 0.271 507 H C -0.226 175.125 175.328 0.039 0.000 0.984 507 H CA -0.279 55.781 56.048 0.020 0.000 1.164 507 H CB 0.169 29.947 29.762 0.026 0.000 1.437 507 H HN 0.110 nan 8.280 nan 0.000 0.550 508 D N 0.473 120.942 120.400 0.116 0.000 2.383 508 D HA -0.026 4.617 4.640 0.005 0.000 0.252 508 D C 0.951 177.289 176.300 0.063 0.000 1.166 508 D CA 0.157 54.220 54.000 0.105 0.000 0.879 508 D CB 0.963 41.783 40.800 0.034 0.000 1.164 508 D HN 0.233 nan 8.370 nan 0.000 0.462 509 Q N 2.187 122.063 119.800 0.127 0.000 2.170 509 Q HA -0.114 4.229 4.340 0.005 0.000 0.203 509 Q C 1.612 177.549 176.000 -0.104 0.000 0.976 509 Q CA 0.723 56.591 55.803 0.109 0.000 0.858 509 Q CB -0.011 28.928 28.738 0.335 0.000 0.907 509 Q HN 0.580 nan 8.270 nan 0.000 0.433 510 L N 0.497 121.585 121.223 -0.225 0.000 2.044 510 L HA -0.099 4.244 4.340 0.005 0.000 0.205 510 L C 1.925 178.584 176.870 -0.351 0.000 1.075 510 L CA 1.492 55.965 54.840 -0.612 0.000 0.747 510 L CB -0.266 41.484 42.059 -0.515 0.000 0.903 510 L HN 0.168 nan 8.230 nan 0.000 0.435 511 I N -0.571 119.877 120.570 -0.203 0.000 2.226 511 I HA -0.307 3.866 4.170 0.005 0.000 0.245 511 I C 2.742 178.774 176.117 -0.142 0.000 1.100 511 I CA 1.396 62.600 61.300 -0.160 0.000 1.374 511 I CB -0.389 37.535 38.000 -0.127 0.000 1.057 511 I HN 0.328 nan 8.210 nan 0.000 0.413 512 R N 0.903 121.330 120.500 -0.123 0.000 2.073 512 R HA -0.188 4.155 4.340 0.005 0.000 0.234 512 R C 2.168 178.402 176.300 -0.110 0.000 1.134 512 R CA 1.550 57.593 56.100 -0.095 0.000 0.952 512 R CB -0.043 30.221 30.300 -0.061 0.000 0.850 512 R HN 0.283 nan 8.270 nan 0.000 0.433 513 E N 0.400 120.506 120.200 -0.156 0.000 2.072 513 E HA -0.169 4.183 4.350 0.005 0.000 0.190 513 E C 2.069 178.562 176.600 -0.177 0.000 0.982 513 E CA 1.243 57.545 56.400 -0.164 0.000 0.803 513 E CB -0.197 29.374 29.700 -0.215 0.000 0.755 513 E HN 0.467 nan 8.360 nan 0.000 0.453 514 M N 0.199 119.677 119.600 -0.203 0.000 2.159 514 M HA -0.145 4.338 4.480 0.005 0.000 0.263 514 M C 2.457 178.689 176.300 -0.114 0.000 1.063 514 M CA 1.268 56.472 55.300 -0.158 0.000 1.110 514 M CB -0.262 32.244 32.600 -0.157 0.000 1.374 514 M HN -0.032 nan 8.290 nan 0.000 0.411 515 R N 1.764 122.200 120.500 -0.107 0.000 2.115 515 R HA -0.154 4.189 4.340 0.005 0.000 0.230 515 R C 1.796 178.056 176.300 -0.067 0.000 1.111 515 R CA 1.571 57.623 56.100 -0.080 0.000 0.976 515 R CB -0.062 30.193 30.300 -0.076 0.000 0.870 515 R HN 0.431 nan 8.270 nan 0.000 0.445 516 K N -1.416 118.941 120.400 -0.070 0.000 2.404 516 K HA 0.164 4.486 4.320 0.005 0.000 0.194 516 K C 0.671 177.238 176.600 -0.055 0.000 1.023 516 K CA 0.655 56.909 56.287 -0.055 0.000 1.094 516 K CB 0.653 33.124 32.500 -0.048 0.000 0.841 516 K HN 0.253 nan 8.250 nan 0.000 0.523 517 G N 1.712 110.469 108.800 -0.070 0.000 2.141 517 G HA2 -0.339 3.624 3.960 0.005 0.000 0.242 517 G HA3 -0.339 3.624 3.960 0.005 0.000 0.242 517 G C 0.805 175.658 174.900 -0.078 0.000 0.982 517 G CA 0.496 45.557 45.100 -0.064 0.000 0.662 517 G HN 0.516 nan 8.290 nan 0.000 0.527 518 S N -1.070 114.568 115.700 -0.103 0.000 2.562 518 S HA 0.600 5.073 4.470 0.005 0.000 0.221 518 S C 0.774 175.247 174.600 -0.212 0.000 0.975 518 S CA 0.798 58.935 58.200 -0.104 0.000 0.918 518 S CB 0.552 63.707 63.200 -0.075 0.000 0.772 518 S HN 1.288 nan 8.310 nan 0.000 0.531 519 I N -0.874 119.475 120.570 -0.367 0.000 2.908 519 I HA 0.354 4.527 4.170 0.005 0.000 0.300 519 I C -1.252 174.356 176.117 -0.849 0.000 1.385 519 I CA -1.415 59.370 61.300 -0.860 0.000 1.004 519 I CB 1.325 38.878 38.000 -0.745 0.000 1.309 519 I HN 0.082 nan 8.210 nan 0.000 0.449 520 F N 3.302 122.390 119.950 -1.437 0.000 2.943 520 F HA -0.228 4.301 4.527 0.004 0.000 0.258 520 F C 0.393 176.154 175.800 -0.066 0.000 0.995 520 F CA 0.503 58.080 58.000 -0.705 0.000 0.896 520 F CB -1.540 37.017 39.000 -0.739 0.000 0.821 520 F HN 0.364 nan 8.300 nan 0.000 0.828 521 K N 0.598 121.090 120.400 0.154 0.000 2.484 521 K HA 0.322 4.645 4.320 0.005 0.000 0.280 521 K C 1.374 178.130 176.600 0.260 0.000 1.013 521 K CA 0.691 57.093 56.287 0.190 0.000 1.029 521 K CB 0.208 32.822 32.500 0.190 0.000 0.902 521 K HN 0.650 nan 8.250 nan 0.000 0.481 522 G N 2.549 111.410 108.800 0.100 0.000 2.199 522 G HA2 -0.284 3.679 3.960 0.005 0.000 0.254 522 G HA3 -0.284 3.679 3.960 0.005 0.000 0.254 522 G C -0.160 174.645 174.900 -0.158 0.000 0.982 522 G CA -0.304 44.773 45.100 -0.038 0.000 0.632 522 G HN 0.470 nan 8.290 nan 0.000 0.529 523 F N 1.169 121.063 119.950 -0.093 0.000 2.378 523 F HA 0.693 5.224 4.527 0.005 0.000 0.325 523 F C 0.942 176.542 175.800 -0.333 0.000 1.097 523 F CA -0.200 57.671 58.000 -0.214 0.000 1.079 523 F CB 1.147 40.042 39.000 -0.175 0.000 1.240 523 F HN 0.109 nan 8.300 nan 0.000 0.519 524 Q N 0.556 120.119 119.800 -0.396 0.000 2.416 524 Q HA 0.439 4.782 4.340 0.005 0.000 0.279 524 Q C -1.322 174.413 176.000 -0.443 0.000 1.101 524 Q CA -1.085 54.430 55.803 -0.481 0.000 0.830 524 Q CB 3.027 31.363 28.738 -0.670 0.000 1.402 524 Q HN 0.595 nan 8.270 nan 0.000 0.445 525 E N 1.209 121.295 120.200 -0.190 0.000 2.266 525 E HA 0.447 4.799 4.350 0.005 0.000 0.268 525 E C -2.488 174.149 176.600 0.061 0.000 0.879 525 E CA -2.236 54.142 56.400 -0.037 0.000 0.762 525 E CB 1.654 31.322 29.700 -0.054 0.000 1.199 525 E HN 0.271 nan 8.360 nan 0.000 0.422 526 P HA 0.084 nan 4.420 nan 0.000 0.270 526 P C -1.079 176.270 177.300 0.081 0.000 1.223 526 P CA -0.284 62.832 63.100 0.027 0.000 0.785 526 P CB 0.422 32.023 31.700 -0.165 0.000 0.923 527 D N 0.672 121.114 120.400 0.071 0.000 2.488 527 D HA 0.069 4.712 4.640 0.005 0.000 0.238 527 D C 0.274 176.498 176.300 -0.126 0.000 1.138 527 D CA 0.580 54.534 54.000 -0.076 0.000 0.873 527 D CB 0.061 40.793 40.800 -0.114 0.000 1.183 527 D HN 0.202 nan 8.370 nan 0.000 0.458 528 I N 3.025 123.391 120.570 -0.340 0.000 2.315 528 I HA 0.069 4.241 4.170 0.005 0.000 0.291 528 I C 1.051 176.753 176.117 -0.693 0.000 1.006 528 I CA -0.327 60.643 61.300 -0.549 0.000 1.265 528 I CB 0.846 38.367 38.000 -0.797 0.000 1.387 528 I HN 0.375 nan 8.210 nan 0.000 0.475 529 H N 5.908 124.884 119.070 -0.156 0.000 3.058 529 H HA 0.176 4.735 4.556 0.005 0.000 0.266 529 H C -0.186 175.178 175.328 0.060 0.000 1.135 529 H CA -0.067 55.968 56.048 -0.023 0.000 1.174 529 H CB 0.304 30.108 29.762 0.071 0.000 1.581 529 H HN 0.460 nan 8.280 nan 0.000 0.553 530 F N 0.210 120.240 119.950 0.133 0.000 2.411 530 F HA 0.556 5.086 4.527 0.005 0.000 0.324 530 F C 0.158 176.139 175.800 0.301 0.000 1.086 530 F CA -1.324 56.775 58.000 0.165 0.000 1.028 530 F CB 0.511 39.560 39.000 0.083 0.000 1.284 530 F HN -0.317 nan 8.300 nan 0.000 0.501 531 L N 1.126 122.619 121.223 0.450 0.000 2.456 531 L HA 0.383 4.726 4.340 0.005 0.000 0.257 531 L C -2.148 174.834 176.870 0.186 0.000 1.162 531 L CA -1.951 53.082 54.840 0.322 0.000 0.808 531 L CB 0.362 42.607 42.059 0.310 0.000 1.136 531 L HN 0.387 nan 8.230 nan 0.000 0.466 532 P HA -0.051 nan 4.420 nan 0.000 0.264 532 P C 0.015 177.362 177.300 0.078 0.000 1.183 532 P CA 0.188 62.854 63.100 -0.724 0.000 0.763 532 P CB 0.507 31.781 31.700 -0.709 0.000 0.807 533 S N 1.457 117.266 115.700 0.180 0.000 2.556 533 S HA 0.155 4.627 4.470 0.005 0.000 0.216 533 S C -0.072 174.842 174.600 0.524 0.000 0.970 533 S CA 0.029 58.516 58.200 0.478 0.000 0.912 533 S CB -0.583 62.868 63.200 0.418 0.000 0.790 533 S HN 0.538 nan 8.310 nan 0.000 0.504 534 Y N 1.137 121.472 120.300 0.058 0.000 2.609 534 Y HA 0.554 5.105 4.550 0.003 0.000 0.336 534 Y C -1.361 174.412 175.900 -0.212 0.000 1.129 534 Y CA -1.266 56.746 58.100 -0.146 0.000 1.040 534 Y CB 1.240 39.566 38.460 -0.224 0.000 1.310 534 Y HN 0.017 nan 8.280 nan 0.000 0.460 535 K N 4.519 124.391 120.400 -0.880 0.000 2.206 535 K HA 0.510 4.833 4.320 0.005 0.000 0.264 535 K C -2.030 174.243 176.600 -0.544 0.000 0.967 535 K CA -0.386 55.214 56.287 -1.145 0.000 0.844 535 K CB 0.669 32.214 32.500 -1.591 0.000 1.099 535 K HN 0.595 nan 8.250 nan 0.000 0.441 536 F N 2.168 121.991 119.950 -0.213 0.000 2.450 536 F HA 0.214 4.746 4.527 0.007 0.000 0.332 536 F C 0.586 176.311 175.800 -0.124 0.000 1.093 536 F CA -0.649 57.240 58.000 -0.185 0.000 1.003 536 F CB 1.283 40.178 39.000 -0.175 0.000 1.151 536 F HN 0.491 nan 8.300 nan 0.000 0.474 537 D N 2.935 123.386 120.400 0.086 0.000 2.472 537 D HA 0.023 4.666 4.640 0.005 0.000 0.237 537 D C 0.308 176.647 176.300 0.064 0.000 1.141 537 D CA 0.280 54.309 54.000 0.048 0.000 0.875 537 D CB 0.871 41.687 40.800 0.026 0.000 1.192 537 D HN 0.109 nan 8.370 nan 0.000 0.450 538 I N 1.303 121.899 120.570 0.043 0.000 2.598 538 I HA 0.035 4.208 4.170 0.005 0.000 0.284 538 I C 1.795 177.922 176.117 0.016 0.000 1.140 538 I CA 0.583 61.906 61.300 0.038 0.000 1.420 538 I CB -0.207 37.812 38.000 0.032 0.000 1.387 538 I HN 0.744 nan 8.210 nan 0.000 0.553 539 G N 5.853 114.654 108.800 0.002 0.000 2.184 539 G HA2 -0.272 3.691 3.960 0.005 0.000 0.264 539 G HA3 -0.272 3.691 3.960 0.005 0.000 0.264 539 G C 0.390 175.265 174.900 -0.041 0.000 0.975 539 G CA 0.112 45.201 45.100 -0.019 0.000 0.642 539 G HN 0.582 nan 8.290 nan 0.000 0.536 540 K N -0.632 119.742 120.400 -0.044 0.000 2.395 540 K HA 0.558 4.881 4.320 0.005 0.000 0.245 540 K C -0.404 176.142 176.600 -0.090 0.000 1.017 540 K CA -0.859 55.400 56.287 -0.047 0.000 0.852 540 K CB 1.290 33.785 32.500 -0.009 0.000 1.311 540 K HN -0.084 nan 8.250 nan 0.000 0.452 541 D N 1.196 121.552 120.400 -0.074 0.000 2.368 541 D HA -0.000 4.643 4.640 0.005 0.000 0.218 541 D C -0.247 176.076 176.300 0.038 0.000 1.112 541 D CA 0.407 54.354 54.000 -0.088 0.000 0.834 541 D CB 0.500 41.244 40.800 -0.094 0.000 0.953 541 D HN 0.576 nan 8.370 nan 0.000 0.505 542 T N -1.442 113.135 114.554 0.038 0.000 2.875 542 T HA 0.343 4.695 4.350 0.005 0.000 0.284 542 T C 0.070 174.716 174.700 -0.090 0.000 0.995 542 T CA -0.689 61.401 62.100 -0.016 0.000 1.060 542 T CB 1.120 69.994 68.868 0.011 0.000 0.967 542 T HN -0.146 nan 8.240 nan 0.000 0.476 543 Y N 1.033 121.283 120.300 -0.084 0.000 2.346 543 Y HA 0.223 4.778 4.550 0.007 0.000 0.330 543 Y C 1.155 176.942 175.900 -0.188 0.000 1.178 543 Y CA -0.372 57.562 58.100 -0.278 0.000 1.331 543 Y CB 0.250 38.496 38.460 -0.356 0.000 1.253 543 Y HN 0.788 nan 8.280 nan 0.000 0.529 544 D N 1.568 121.924 120.400 -0.073 0.000 6.725 544 D HA -0.169 4.473 4.640 0.005 0.000 0.164 544 D C 0.419 176.693 176.300 -0.045 0.000 1.245 544 D CA 0.815 54.765 54.000 -0.084 0.000 0.790 544 D CB 0.137 40.847 40.800 -0.150 0.000 1.490 544 D HN 0.552 nan 8.370 nan 0.000 0.862 545 S N 1.198 116.883 115.700 -0.025 0.000 2.583 545 S HA 0.145 4.618 4.470 0.005 0.000 0.239 545 S C 0.858 175.448 174.600 -0.017 0.000 0.966 545 S CA -0.113 58.077 58.200 -0.016 0.000 0.973 545 S CB -0.100 63.097 63.200 -0.005 0.000 0.794 545 S HN 0.532 nan 8.310 nan 0.000 0.463 546 T N -0.549 113.991 114.554 -0.024 0.000 2.810 546 T HA 0.369 4.722 4.350 0.005 0.000 0.277 546 T C 1.451 176.139 174.700 -0.019 0.000 0.973 546 T CA 0.023 62.112 62.100 -0.018 0.000 0.949 546 T CB 0.976 69.833 68.868 -0.018 0.000 1.075 546 T HN 0.275 nan 8.240 nan 0.000 0.537 547 S N -0.294 115.397 115.700 -0.014 0.000 2.474 547 S HA -0.061 4.411 4.470 0.005 0.000 0.235 547 S C 1.665 176.256 174.600 -0.015 0.000 0.997 547 S CA 0.400 58.593 58.200 -0.013 0.000 0.949 547 S CB -0.590 62.605 63.200 -0.009 0.000 0.766 547 S HN 0.757 nan 8.310 nan 0.000 0.517 548 K N 0.456 120.845 120.400 -0.017 0.000 2.217 548 K HA 0.082 4.405 4.320 0.005 0.000 0.202 548 K C 0.244 176.828 176.600 -0.028 0.000 1.051 548 K CA 0.598 56.876 56.287 -0.017 0.000 0.952 548 K CB -0.132 32.361 32.500 -0.011 0.000 0.736 548 K HN 0.171 nan 8.250 nan 0.000 0.453 549 Q N 1.192 120.968 119.800 -0.040 0.000 2.435 549 Q HA -0.218 4.125 4.340 0.005 0.000 0.312 549 Q C -0.971 174.986 176.000 -0.072 0.000 1.333 549 Q CA 0.708 56.479 55.803 -0.054 0.000 0.883 549 Q CB -1.278 27.435 28.738 -0.041 0.000 1.170 549 Q HN 0.357 nan 8.270 nan 0.000 0.443 550 R N 0.350 120.794 120.500 -0.094 0.000 2.538 550 R HA 0.065 4.408 4.340 0.005 0.000 0.282 550 R C 0.279 176.487 176.300 -0.153 0.000 1.009 550 R CA 0.276 56.311 56.100 -0.109 0.000 1.063 550 R CB 0.122 30.323 30.300 -0.165 0.000 0.945 550 R HN 0.060 nan 8.270 nan 0.000 0.414 551 T N 6.629 121.118 114.554 -0.109 0.000 2.817 551 T HA 0.100 4.453 4.350 0.005 0.000 0.295 551 T C -2.094 172.475 174.700 -0.219 0.000 0.958 551 T CA -0.964 61.047 62.100 -0.148 0.000 1.157 551 T CB 0.456 69.276 68.868 -0.080 0.000 0.898 551 T HN 0.291 nan 8.240 nan 0.000 0.536 552 P HA 0.111 nan 4.420 nan 0.000 0.263 552 P C -0.557 176.551 177.300 -0.319 0.000 1.175 552 P CA 0.241 62.985 63.100 -0.593 0.000 0.761 552 P CB 0.454 31.416 31.700 -1.230 0.000 0.794 553 S N 1.332 116.932 115.700 -0.167 0.000 2.579 553 S HA 0.395 4.868 4.470 0.005 0.000 0.272 553 S C -1.231 173.360 174.600 -0.015 0.000 1.141 553 S CA -0.383 57.819 58.200 0.004 0.000 0.843 553 S CB 0.756 64.078 63.200 0.204 0.000 1.122 553 S HN 0.203 nan 8.310 nan 0.000 0.468 554 Y N 2.164 122.572 120.300 0.181 0.000 2.736 554 Y HA 0.158 4.710 4.550 0.003 0.000 0.339 554 Y C 2.056 178.110 175.900 0.257 0.000 1.301 554 Y CA -0.406 57.828 58.100 0.222 0.000 1.676 554 Y CB -0.456 38.091 38.460 0.144 0.000 1.725 554 Y HN 0.830 nan 8.280 nan 0.000 0.466 555 T N -3.697 111.053 114.554 0.327 0.000 2.995 555 T HA -0.028 4.325 4.350 0.005 0.000 0.269 555 T C 0.231 175.072 174.700 0.234 0.000 1.091 555 T CA 0.512 62.758 62.100 0.243 0.000 1.128 555 T CB 0.093 68.996 68.868 0.059 0.000 0.891 555 T HN 0.252 nan 8.240 nan 0.000 0.492 556 D N 2.061 122.633 120.400 0.288 0.000 2.344 556 D HA 0.462 5.105 4.640 0.005 0.000 0.239 556 D C -0.173 176.320 176.300 0.322 0.000 1.064 556 D CA -0.507 53.618 54.000 0.209 0.000 0.829 556 D CB 1.574 42.515 40.800 0.235 0.000 1.129 556 D HN 0.187 nan 8.370 nan 0.000 0.506 557 R N 0.763 121.444 120.500 0.303 0.000 2.774 557 R HA 0.611 4.954 4.340 0.005 0.000 0.272 557 R C -1.067 175.560 176.300 0.545 0.000 1.000 557 R CA -1.028 55.379 56.100 0.512 0.000 0.906 557 R CB 1.846 32.462 30.300 0.527 0.000 1.227 557 R HN 0.144 nan 8.270 nan 0.000 0.468 558 V N 3.110 123.392 119.914 0.613 0.000 2.444 558 V HA 0.516 4.639 4.120 0.005 0.000 0.294 558 V C -0.220 176.108 176.094 0.390 0.000 1.022 558 V CA -0.702 61.934 62.300 0.561 0.000 0.850 558 V CB 1.792 33.953 31.823 0.563 0.000 0.992 558 V HN 0.448 nan 8.190 nan 0.000 0.426 559 L N 5.453 126.908 121.223 0.387 0.000 2.341 559 L HA 0.753 5.095 4.340 0.005 0.000 0.267 559 L C -0.998 176.143 176.870 0.452 0.000 1.009 559 L CA -0.914 54.055 54.840 0.215 0.000 0.819 559 L CB 2.094 43.988 42.059 -0.274 0.000 1.323 559 L HN 0.776 nan 8.230 nan 0.000 0.425 560 Y N -0.131 120.296 120.300 0.212 0.000 2.562 560 Y HA 0.820 5.373 4.550 0.005 0.000 0.345 560 Y C -0.992 174.718 175.900 -0.316 0.000 1.045 560 Y CA -1.271 56.724 58.100 -0.175 0.000 1.028 560 Y CB 1.611 39.740 38.460 -0.553 0.000 1.297 560 Y HN 0.568 nan 8.280 nan 0.000 0.463 561 R N 1.882 122.020 120.500 -0.603 0.000 2.651 561 R HA 0.778 5.121 4.340 0.005 0.000 0.278 561 R C -1.663 174.351 176.300 -0.476 0.000 1.010 561 R CA -0.563 55.083 56.100 -0.756 0.000 0.896 561 R CB 2.080 31.506 30.300 -1.456 0.000 1.211 561 R HN 1.086 nan 8.270 nan 0.000 0.456 562 S N 2.052 117.557 115.700 -0.325 0.000 2.549 562 S HA 0.379 4.852 4.470 0.005 0.000 0.280 562 S C 0.452 174.916 174.600 -0.227 0.000 1.109 562 S CA -1.037 57.018 58.200 -0.241 0.000 0.905 562 S CB 2.258 65.377 63.200 -0.135 0.000 1.081 562 S HN 0.813 nan 8.310 nan 0.000 0.477 563 R N 0.228 120.574 120.500 -0.256 0.000 2.096 563 R HA -0.002 4.341 4.340 0.005 0.000 0.235 563 R C 0.116 176.163 176.300 -0.422 0.000 1.127 563 R CA 1.218 57.094 56.100 -0.374 0.000 0.968 563 R CB -0.139 29.840 30.300 -0.534 0.000 0.861 563 R HN 0.660 nan 8.270 nan 0.000 0.440 564 H N 0.383 119.402 119.070 -0.084 0.000 2.511 564 H HA 0.150 4.709 4.556 0.005 0.000 0.328 564 H C -0.564 174.735 175.328 -0.048 0.000 1.044 564 H CA -0.672 55.341 56.048 -0.058 0.000 1.212 564 H CB 1.308 31.039 29.762 -0.051 0.000 1.428 564 H HN -0.035 nan 8.280 nan 0.000 0.483 565 K N 1.165 121.601 120.400 0.061 0.000 2.511 565 K HA 0.013 4.335 4.320 0.005 0.000 0.280 565 K C 0.886 177.518 176.600 0.053 0.000 1.008 565 K CA 1.249 57.556 56.287 0.034 0.000 1.050 565 K CB 0.123 32.637 32.500 0.023 0.000 0.889 565 K HN 1.025 nan 8.250 nan 0.000 0.484 566 G N 3.769 112.603 108.800 0.058 0.000 2.176 566 G HA2 -0.240 3.723 3.960 0.005 0.000 0.253 566 G HA3 -0.240 3.723 3.960 0.005 0.000 0.253 566 G C 0.504 175.441 174.900 0.062 0.000 0.979 566 G CA 0.402 45.540 45.100 0.063 0.000 0.641 566 G HN 0.798 nan 8.290 nan 0.000 0.530 567 D N 0.077 120.512 120.400 0.059 0.000 2.219 567 D HA 0.089 4.732 4.640 0.005 0.000 0.205 567 D C 1.337 177.674 176.300 0.062 0.000 0.970 567 D CA 0.880 54.909 54.000 0.048 0.000 0.851 567 D CB 0.101 40.921 40.800 0.033 0.000 0.943 567 D HN 0.588 nan 8.370 nan 0.000 0.488 568 I N 0.520 121.132 120.570 0.069 0.000 2.362 568 I HA 0.219 4.392 4.170 0.005 0.000 0.289 568 I C -0.746 175.405 176.117 0.057 0.000 0.994 568 I CA -0.541 60.798 61.300 0.066 0.000 1.158 568 I CB 2.031 40.007 38.000 -0.041 0.000 1.315 568 I HN -0.187 nan 8.210 nan 0.000 0.451 569 C N 7.673 127.038 119.300 0.108 0.000 2.293 569 C HA 0.416 4.879 4.460 0.005 0.000 0.323 569 C C -2.350 172.697 174.990 0.095 0.000 1.240 569 C CA -1.555 57.514 59.018 0.084 0.000 1.497 569 C CB 0.798 28.583 27.740 0.074 0.000 2.171 569 C HN 0.425 nan 8.230 nan 0.000 0.465 570 P HA 0.193 nan 4.420 nan 0.000 0.276 570 P C 0.401 177.627 177.300 -0.125 0.000 1.230 570 P CA 0.217 63.202 63.100 -0.190 0.000 0.776 570 P CB 0.852 32.432 31.700 -0.199 0.000 0.888 571 V N 1.038 120.848 119.914 -0.174 0.000 2.922 571 V HA 0.124 4.247 4.120 0.005 0.000 0.242 571 V C 0.910 176.997 176.094 -0.012 0.000 1.094 571 V CA 1.108 63.390 62.300 -0.030 0.000 1.106 571 V CB 0.360 32.226 31.823 0.072 0.000 0.799 571 V HN 0.653 nan 8.190 nan 0.000 0.474 572 S N -1.239 114.409 115.700 -0.086 0.000 2.547 572 S HA 0.658 5.131 4.470 0.005 0.000 0.270 572 S C -2.387 172.182 174.600 -0.052 0.000 1.150 572 S CA -0.388 57.812 58.200 -0.000 0.000 0.850 572 S CB 2.012 65.263 63.200 0.084 0.000 1.118 572 S HN 0.194 nan 8.310 nan 0.000 0.461 573 Y N 2.010 122.210 120.300 -0.167 0.000 2.362 573 Y HA 0.723 5.276 4.550 0.004 0.000 0.326 573 Y C -0.626 175.125 175.900 -0.249 0.000 1.083 573 Y CA -0.437 57.525 58.100 -0.230 0.000 1.073 573 Y CB 1.585 40.050 38.460 0.010 0.000 1.211 573 Y HN 0.765 nan 8.280 nan 0.000 0.433 574 S N 2.550 117.684 115.700 -0.944 0.000 2.636 574 S HA 0.768 5.241 4.470 0.005 0.000 0.268 574 S C -1.367 172.402 174.600 -1.384 0.000 1.159 574 S CA -0.234 57.300 58.200 -1.111 0.000 0.815 574 S CB 0.962 63.827 63.200 -0.560 0.000 1.130 574 S HN 0.884 nan 8.310 nan 0.000 0.471 575 S N -0.095 114.983 115.700 -1.037 0.000 2.681 575 S HA 0.647 5.120 4.470 0.005 0.000 0.299 575 S C -0.350 174.193 174.600 -0.095 0.000 1.113 575 S CA -0.688 57.207 58.200 -0.509 0.000 1.013 575 S CB 1.175 64.161 63.200 -0.357 0.000 1.076 575 S HN 0.870 nan 8.310 nan 0.000 0.534 576 C N 3.583 122.890 119.300 0.012 0.000 2.184 576 C HA 0.573 5.035 4.460 0.005 0.000 0.328 576 C C -1.226 173.718 174.990 -0.076 0.000 1.081 576 C CA -1.905 57.138 59.018 0.043 0.000 1.533 576 C CB 0.144 27.941 27.740 0.095 0.000 1.905 576 C HN 0.800 nan 8.230 nan 0.000 0.439 577 P HA 0.046 nan 4.420 nan 0.000 0.229 577 P C 1.324 178.528 177.300 -0.161 0.000 1.160 577 P CA 1.229 64.246 63.100 -0.139 0.000 0.777 577 P CB 0.095 31.745 31.700 -0.084 0.000 0.814 578 G N -0.175 108.556 108.800 -0.114 0.000 2.813 578 G HA2 0.028 3.991 3.960 0.005 0.000 0.209 578 G HA3 0.028 3.991 3.960 0.005 0.000 0.209 578 G C 0.701 175.522 174.900 -0.133 0.000 1.150 578 G CA -0.003 45.032 45.100 -0.108 0.000 0.785 578 G HN 0.157 nan 8.290 nan 0.000 0.535 579 I N 0.943 121.401 120.570 -0.187 0.000 2.297 579 I HA 0.304 4.477 4.170 0.005 0.000 0.291 579 I C 0.165 176.184 176.117 -0.163 0.000 1.033 579 I CA -0.012 61.148 61.300 -0.234 0.000 1.253 579 I CB 1.275 38.969 38.000 -0.510 0.000 1.396 579 I HN 0.056 nan 8.210 nan 0.000 0.476 580 K N 2.452 122.808 120.400 -0.074 0.000 2.501 580 K HA 0.076 4.399 4.320 0.005 0.000 0.204 580 K C 1.354 177.978 176.600 0.040 0.000 1.067 580 K CA 0.079 56.331 56.287 -0.058 0.000 1.060 580 K CB 0.664 33.100 32.500 -0.107 0.000 0.873 580 K HN 0.646 nan 8.250 nan 0.000 0.540 581 T N -1.875 112.757 114.554 0.130 0.000 3.072 581 T HA -0.025 4.328 4.350 0.005 0.000 0.266 581 T C 0.994 175.775 174.700 0.135 0.000 1.127 581 T CA 0.241 62.424 62.100 0.138 0.000 1.107 581 T CB 0.109 69.085 68.868 0.180 0.000 0.910 581 T HN 0.040 nan 8.240 nan 0.000 0.513 582 S N 0.984 116.812 115.700 0.213 0.000 2.638 582 S HA 0.375 4.848 4.470 0.005 0.000 0.302 582 S C 0.460 175.189 174.600 0.215 0.000 1.096 582 S CA -0.348 57.951 58.200 0.166 0.000 0.953 582 S CB 1.755 65.018 63.200 0.104 0.000 1.107 582 S HN 0.278 nan 8.310 nan 0.000 0.503 583 D N 0.377 120.907 120.400 0.217 0.000 2.348 583 D HA -0.058 4.585 4.640 0.005 0.000 0.216 583 D C 0.171 176.658 176.300 0.312 0.000 0.970 583 D CA 0.934 55.069 54.000 0.226 0.000 0.889 583 D CB -0.507 40.377 40.800 0.141 0.000 0.912 583 D HN 0.598 nan 8.370 nan 0.000 0.524 584 H N 0.618 119.917 119.070 0.381 0.000 2.472 584 H HA 0.369 4.927 4.556 0.005 0.000 0.338 584 H C 0.501 176.087 175.328 0.430 0.000 1.133 584 H CA -0.777 55.539 56.048 0.447 0.000 1.216 584 H CB 1.354 31.302 29.762 0.310 0.000 1.497 584 H HN -0.171 nan 8.280 nan 0.000 0.500 585 R N 2.533 123.296 120.500 0.439 0.000 2.490 585 R HA 0.242 4.585 4.340 0.005 0.000 0.278 585 R C -2.450 173.958 176.300 0.179 0.000 1.069 585 R CA -2.219 53.987 56.100 0.175 0.000 1.080 585 R CB 0.045 30.374 30.300 0.048 0.000 1.030 585 R HN 0.424 nan 8.270 nan 0.000 0.491 586 P HA 0.047 nan 4.420 nan 0.000 0.269 586 P C -0.554 176.800 177.300 0.090 0.000 1.209 586 P CA -0.056 62.988 63.100 -0.094 0.000 0.776 586 P CB 0.576 31.979 31.700 -0.495 0.000 0.876 587 V N 3.985 124.005 119.914 0.176 0.000 2.604 587 V HA 0.553 4.676 4.120 0.005 0.000 0.305 587 V C -0.581 175.602 176.094 0.148 0.000 1.043 587 V CA -0.365 61.942 62.300 0.011 0.000 0.888 587 V CB 1.208 33.045 31.823 0.023 0.000 0.995 587 V HN 0.549 nan 8.190 nan 0.000 0.429 588 Y N 1.850 122.105 120.300 -0.075 0.000 2.581 588 Y HA 0.961 5.514 4.550 0.005 0.000 0.345 588 Y C -0.083 175.770 175.900 -0.079 0.000 1.036 588 Y CA -1.156 56.830 58.100 -0.189 0.000 1.042 588 Y CB 2.032 40.153 38.460 -0.564 0.000 1.289 588 Y HN 0.714 nan 8.280 nan 0.000 0.471 589 G N 2.126 110.893 108.800 -0.055 0.000 2.542 589 G HA2 0.622 4.585 3.960 0.005 0.000 0.311 589 G HA3 0.622 4.585 3.960 0.005 0.000 0.311 589 G C -1.936 172.759 174.900 -0.342 0.000 1.298 589 G CA -1.199 43.779 45.100 -0.203 0.000 0.973 589 G HN 0.768 nan 8.290 nan 0.000 0.487 590 L N 1.017 121.994 121.223 -0.410 0.000 2.309 590 L HA 0.649 4.992 4.340 0.005 0.000 0.282 590 L C -0.857 175.711 176.870 -0.503 0.000 1.036 590 L CA -0.602 54.095 54.840 -0.238 0.000 0.806 590 L CB 1.392 43.449 42.059 -0.004 0.000 1.220 590 L HN 0.378 nan 8.230 nan 0.000 0.429 591 F N 1.365 121.335 119.950 0.033 0.000 2.588 591 F HA 0.580 5.109 4.527 0.004 0.000 0.314 591 F C 0.006 175.858 175.800 0.087 0.000 1.069 591 F CA -0.977 57.047 58.000 0.040 0.000 0.931 591 F CB 1.717 40.738 39.000 0.035 0.000 1.260 591 F HN 0.250 nan 8.300 nan 0.000 0.465 592 R N 1.622 122.287 120.500 0.274 0.000 2.338 592 R HA 0.698 5.041 4.340 0.005 0.000 0.317 592 R C -1.453 174.974 176.300 0.211 0.000 0.968 592 R CA -0.694 55.526 56.100 0.201 0.000 0.849 592 R CB 1.918 32.285 30.300 0.111 0.000 1.128 592 R HN 0.447 nan 8.270 nan 0.000 0.448 593 V N 3.877 123.917 119.914 0.211 0.000 2.540 593 V HA 0.326 4.449 4.120 0.005 0.000 0.302 593 V C 0.170 176.357 176.094 0.155 0.000 1.035 593 V CA -1.035 61.396 62.300 0.219 0.000 0.873 593 V CB 2.322 34.364 31.823 0.366 0.000 0.992 593 V HN 0.553 nan 8.190 nan 0.000 0.428 594 K N 2.655 123.115 120.400 0.100 0.000 2.326 594 K HA 0.580 4.903 4.320 0.005 0.000 0.275 594 K C -0.808 175.831 176.600 0.065 0.000 1.018 594 K CA -0.195 56.125 56.287 0.055 0.000 0.962 594 K CB 1.388 33.901 32.500 0.022 0.000 0.953 594 K HN 0.421 nan 8.250 nan 0.000 0.475 595 V N 3.197 123.130 119.914 0.032 0.000 2.914 595 V HA 0.449 4.572 4.120 0.005 0.000 0.314 595 V C -0.333 175.740 176.094 -0.034 0.000 1.084 595 V CA -0.999 61.334 62.300 0.054 0.000 0.963 595 V CB 2.118 33.996 31.823 0.091 0.000 1.025 595 V HN 0.746 nan 8.190 nan 0.000 0.432 596 R N 2.595 123.089 120.500 -0.011 0.000 2.854 596 R HA 0.565 4.908 4.340 0.005 0.000 0.271 596 R C -2.832 173.457 176.300 -0.019 0.000 0.996 596 R CA -2.008 54.067 56.100 -0.042 0.000 0.961 596 R CB 1.945 32.222 30.300 -0.037 0.000 1.182 596 R HN 0.393 nan 8.270 nan 0.000 0.479 597 P HA 0.078 nan 4.420 nan 0.000 0.270 597 P C -0.362 176.993 177.300 0.092 0.000 1.223 597 P CA -0.003 63.113 63.100 0.027 0.000 0.785 597 P CB 0.704 32.408 31.700 0.006 0.000 0.923 598 G N 0.984 109.876 108.800 0.154 0.000 3.222 598 G HA2 0.684 4.647 3.960 0.005 0.000 0.263 598 G HA3 0.684 4.647 3.960 0.005 0.000 0.263 598 G C -1.082 173.880 174.900 0.102 0.000 1.312 598 G CA -0.696 44.478 45.100 0.124 0.000 0.934 598 G HN 0.346 nan 8.290 nan 0.000 0.577 599 R N -1.081 119.470 120.500 0.085 0.000 2.836 599 R HA 0.339 4.682 4.340 0.005 0.000 0.269 599 R C -0.786 175.555 176.300 0.069 0.000 1.010 599 R CA -0.771 55.371 56.100 0.070 0.000 0.930 599 R CB 2.073 32.403 30.300 0.050 0.000 1.218 599 R HN 0.398 nan 8.270 nan 0.000 0.473 600 D N 0.578 121.016 120.400 0.063 0.000 2.340 600 D HA -0.062 4.581 4.640 0.005 0.000 0.220 600 D C 0.405 176.736 176.300 0.052 0.000 1.039 600 D CA 0.564 54.601 54.000 0.061 0.000 0.866 600 D CB 0.098 40.934 40.800 0.059 0.000 0.913 600 D HN 0.397 nan 8.370 nan 0.000 0.523 601 N N 1.542 120.269 118.700 0.045 0.000 2.843 601 N HA 0.019 4.762 4.740 0.005 0.000 0.284 601 N C 0.170 175.704 175.510 0.040 0.000 1.274 601 N CA -0.148 52.925 53.050 0.038 0.000 1.045 601 N CB -0.802 37.703 38.487 0.031 0.000 1.370 601 N HN 0.300 nan 8.380 nan 0.000 0.525 602 I N -4.884 115.715 120.570 0.050 0.000 3.145 602 I HA 0.697 4.870 4.170 0.005 0.000 0.313 602 I C -2.746 173.406 176.117 0.058 0.000 1.122 602 I CA -2.983 58.349 61.300 0.055 0.000 0.987 602 I CB 1.755 39.796 38.000 0.069 0.000 1.236 602 I HN -0.291 nan 8.210 nan 0.000 0.453 603 P HA 0.362 nan 4.420 nan 0.000 0.271 603 P C -1.061 176.280 177.300 0.069 0.000 1.226 603 P CA 0.133 63.269 63.100 0.059 0.000 0.765 603 P CB 0.551 32.287 31.700 0.059 0.000 0.835 604 L N 2.074 123.330 121.223 0.056 0.000 2.331 604 L HA 0.524 4.867 4.340 0.005 0.000 0.275 604 L C 1.530 178.418 176.870 0.029 0.000 1.022 604 L CA -0.781 54.091 54.840 0.054 0.000 0.812 604 L CB 1.546 43.637 42.059 0.053 0.000 1.257 604 L HN 0.324 nan 8.230 nan 0.000 0.435 605 A N 2.997 125.822 122.820 0.009 0.000 1.873 605 A HA 0.106 4.428 4.320 0.005 0.000 0.215 605 A C 1.438 178.974 177.584 -0.080 0.000 1.186 605 A CA 1.047 53.055 52.037 -0.049 0.000 0.616 605 A CB -0.559 18.385 19.000 -0.095 0.000 0.823 605 A HN 1.241 nan 8.150 nan 0.000 0.442 606 A N -2.207 120.571 122.820 -0.070 0.000 2.560 606 A HA 0.238 4.561 4.320 0.005 0.000 0.299 606 A C 1.766 179.244 177.584 -0.176 0.000 1.484 606 A CA 1.370 53.411 52.037 0.007 0.000 0.749 606 A CB -1.974 17.079 19.000 0.089 0.000 1.072 606 A HN 2.642 nan 8.150 nan 0.000 0.426 607 G N -1.658 106.786 108.800 -0.594 0.000 2.132 607 G HA2 -0.187 3.776 3.960 0.005 0.000 0.228 607 G HA3 -0.187 3.776 3.960 0.005 0.000 0.228 607 G C -0.046 174.721 174.900 -0.222 0.000 1.000 607 G CA 1.043 45.661 45.100 -0.804 0.000 0.693 607 G HN 1.632 nan 8.290 nan 0.000 0.515 608 K N 0.148 120.450 120.400 -0.164 0.000 2.227 608 K HA 0.719 5.041 4.320 0.005 0.000 0.280 608 K C 0.102 176.701 176.600 -0.002 0.000 1.041 608 K CA -0.742 55.485 56.287 -0.101 0.000 0.905 608 K CB 0.300 32.736 32.500 -0.107 0.000 1.068 608 K HN 0.776 nan 8.250 nan 0.000 0.470 609 F N -0.011 119.806 119.950 -0.222 0.000 2.858 609 F HA 0.262 4.792 4.527 0.005 0.000 0.319 609 F C -1.274 174.430 175.800 -0.159 0.000 1.166 609 F CA -1.374 56.496 58.000 -0.216 0.000 0.899 609 F CB 0.765 39.606 39.000 -0.265 0.000 1.332 609 F HN 0.298 nan 8.300 nan 0.000 0.461 610 D N 1.926 122.277 120.400 -0.082 0.000 2.416 610 D HA 0.136 4.779 4.640 0.005 0.000 0.240 610 D C 1.104 177.325 176.300 -0.131 0.000 1.250 610 D CA 0.221 54.133 54.000 -0.146 0.000 0.967 610 D CB 0.611 41.380 40.800 -0.052 0.000 1.059 610 D HN 0.759 nan 8.370 nan 0.000 0.512 611 R N 2.435 122.653 120.500 -0.471 0.000 2.115 611 R HA -0.137 4.206 4.340 0.005 0.000 0.230 611 R C 1.149 177.458 176.300 0.015 0.000 1.111 611 R CA 1.210 57.130 56.100 -0.300 0.000 0.976 611 R CB 0.365 30.372 30.300 -0.488 0.000 0.870 611 R HN 0.209 nan 8.270 nan 0.000 0.445 612 E N 0.546 120.724 120.200 -0.036 0.000 2.072 612 E HA -0.188 4.165 4.350 0.005 0.000 0.191 612 E C 1.712 178.344 176.600 0.053 0.000 0.985 612 E CA 1.042 57.446 56.400 0.006 0.000 0.801 612 E CB -0.215 29.470 29.700 -0.024 0.000 0.750 612 E HN 0.199 nan 8.360 nan 0.000 0.452 613 L N -0.352 120.912 121.223 0.069 0.000 2.046 613 L HA -0.159 4.183 4.340 0.005 0.000 0.208 613 L C 2.124 179.086 176.870 0.153 0.000 1.077 613 L CA 1.620 56.518 54.840 0.095 0.000 0.747 613 L CB -0.544 41.574 42.059 0.100 0.000 0.896 613 L HN 0.186 nan 8.230 nan 0.000 0.432 614 Y N -0.309 120.058 120.300 0.112 0.000 2.128 614 Y HA -0.271 4.281 4.550 0.005 0.000 0.284 614 Y C 2.212 178.156 175.900 0.074 0.000 1.154 614 Y CA 2.100 60.283 58.100 0.138 0.000 1.149 614 Y CB -0.268 38.356 38.460 0.272 0.000 0.976 614 Y HN 0.184 nan 8.280 nan 0.000 0.505 615 L N -0.803 120.510 121.223 0.149 0.000 2.056 615 L HA -0.241 4.102 4.340 0.005 0.000 0.207 615 L C 2.443 179.291 176.870 -0.038 0.000 1.078 615 L CA 1.095 55.956 54.840 0.035 0.000 0.749 615 L CB -0.653 41.452 42.059 0.076 0.000 0.901 615 L HN 0.270 nan 8.230 nan 0.000 0.433 616 L N -0.397 120.818 121.223 -0.014 0.000 2.042 616 L HA -0.164 4.179 4.340 0.005 0.000 0.210 616 L C 2.657 179.485 176.870 -0.069 0.000 1.076 616 L CA 1.432 56.254 54.840 -0.030 0.000 0.749 616 L CB -1.079 40.974 42.059 -0.009 0.000 0.893 616 L HN 0.333 nan 8.230 nan 0.000 0.432 617 G N 0.137 108.876 108.800 -0.102 0.000 2.418 617 G HA2 -0.217 3.746 3.960 0.005 0.000 0.217 617 G HA3 -0.217 3.746 3.960 0.005 0.000 0.217 617 G C 1.501 176.286 174.900 -0.192 0.000 1.158 617 G CA 0.403 45.411 45.100 -0.153 0.000 0.771 617 G HN 0.134 nan 8.290 nan 0.000 0.545 618 I N 1.032 121.451 120.570 -0.252 0.000 2.163 618 I HA -0.149 4.024 4.170 0.005 0.000 0.243 618 I C 2.608 178.649 176.117 -0.126 0.000 1.085 618 I CA 1.361 62.532 61.300 -0.215 0.000 1.347 618 I CB -0.986 36.885 38.000 -0.215 0.000 1.044 618 I HN 0.194 nan 8.210 nan 0.000 0.408 619 K N 0.043 120.386 120.400 -0.096 0.000 2.063 619 K HA -0.150 4.172 4.320 0.005 0.000 0.208 619 K C 2.246 178.809 176.600 -0.062 0.000 1.048 619 K CA 1.086 57.336 56.287 -0.063 0.000 0.928 619 K CB -0.015 32.459 32.500 -0.044 0.000 0.713 619 K HN 0.193 nan 8.250 nan 0.000 0.442 620 R N 0.413 120.871 120.500 -0.070 0.000 2.092 620 R HA -0.068 4.275 4.340 0.005 0.000 0.231 620 R C 2.169 178.427 176.300 -0.070 0.000 1.119 620 R CA 1.209 57.271 56.100 -0.064 0.000 0.970 620 R CB -0.266 29.992 30.300 -0.070 0.000 0.864 620 R HN 0.228 nan 8.270 nan 0.000 0.440 621 R N 0.195 120.643 120.500 -0.088 0.000 2.148 621 R HA 0.051 4.394 4.340 0.005 0.000 0.223 621 R C 2.328 178.587 176.300 -0.068 0.000 1.088 621 R CA 0.811 56.859 56.100 -0.086 0.000 0.985 621 R CB -0.211 30.024 30.300 -0.108 0.000 0.880 621 R HN 0.192 nan 8.270 nan 0.000 0.451 622 I N 0.203 120.735 120.570 -0.064 0.000 2.315 622 I HA -0.244 3.929 4.170 0.005 0.000 0.248 622 I C 1.913 178.006 176.117 -0.040 0.000 1.117 622 I CA 1.186 62.457 61.300 -0.049 0.000 1.404 622 I CB -0.140 37.834 38.000 -0.044 0.000 1.071 622 I HN 0.081 nan 8.210 nan 0.000 0.419 623 S N 0.494 116.170 115.700 -0.040 0.000 2.383 623 S HA 0.069 4.542 4.470 0.005 0.000 0.227 623 S C 1.085 175.666 174.600 -0.032 0.000 1.026 623 S CA 0.860 59.041 58.200 -0.033 0.000 0.981 623 S CB -0.186 62.995 63.200 -0.031 0.000 0.818 623 S HN 0.448 nan 8.310 nan 0.000 0.472 624 A N 0.000 122.797 122.820 -0.038 0.000 2.254 624 A HA 0.000 4.323 4.320 0.005 0.000 0.244 624 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 624 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 624 A HN 0.000 nan 8.150 nan 0.000 0.486