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 2pa5_1_A DATA FIRST_RESID 277 DATA SEQUENCE SVHVPGPHAM TIQELVDYVN ARQKQGIYEE YEDIRRENPV GTFHCSMSPG DATA SEQUENCE NLEKNRYGDV PCLDQTRVKL TKXXXXXQTD YINASFMDGY KQKNAYIGTQ DATA SEQUENCE GPLENTYRDF WLMVWEQKVL VIVMTTRFEE GGRRKCGQYW PLEKDSRIRF DATA SEQUENCE GFLTVTNLGV ENMNHYKKTT LEIHNTEERQ KRQVTHFQFL SWPDYGVPSS DATA SEQUENCE AASLIDFLRV VRNQQSLAVS NMGAXXXXXX XEPPIVVHCS AGIGRTGTFC DATA SEQUENCE SLDICLAQLE ELGTLNVFQT VSRMRTQRAF SIQTPEQYYF CYKAILEFAE DATA SEQUENCE KEGMVSAH 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.545 174.600 -0.091 0.000 1.055 277 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 277 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 278 V N 1.271 121.101 119.914 -0.141 0.000 2.759 278 V HA 0.163 4.283 4.120 -0.000 0.000 0.256 278 V C 0.790 176.714 176.094 -0.282 0.000 1.080 278 V CA 1.164 63.322 62.300 -0.236 0.000 1.101 278 V CB -0.869 30.754 31.823 -0.335 0.000 0.698 278 V HN 0.847 nan 8.190 nan 0.000 0.477 279 H N 2.491 121.563 119.070 0.003 0.000 2.914 279 H HA 0.574 5.130 4.556 -0.000 0.000 0.264 279 H C -0.045 175.275 175.328 -0.014 0.000 1.433 279 H CA 0.242 56.315 56.048 0.041 0.000 1.342 279 H CB 0.679 30.502 29.762 0.101 0.000 1.582 279 H HN 0.530 nan 8.280 nan 0.000 0.525 280 V N 1.113 121.071 119.914 0.074 0.000 2.769 280 V HA 0.552 4.671 4.120 -0.000 0.000 0.312 280 V C -2.446 173.732 176.094 0.140 0.000 1.058 280 V CA -2.768 59.542 62.300 0.017 0.000 0.952 280 V CB 2.346 34.156 31.823 -0.021 0.000 1.019 280 V HN 0.275 nan 8.190 nan 0.000 0.445 281 P HA 0.403 nan 4.420 nan 0.000 0.276 281 P C 0.516 177.879 177.300 0.106 0.000 1.253 281 P CA 1.587 64.805 63.100 0.196 0.000 0.766 281 P CB 0.624 32.446 31.700 0.203 0.000 0.845 282 G N 5.044 113.905 108.800 0.102 0.000 2.698 282 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.233 282 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.233 282 G C -2.854 172.098 174.900 0.086 0.000 1.352 282 G CA -0.954 44.195 45.100 0.082 0.000 0.879 282 G HN 0.439 nan 8.290 nan 0.000 0.567 283 P HA 0.415 nan 4.420 nan 0.000 0.269 283 P C 0.249 177.633 177.300 0.139 0.000 1.215 283 P CA 0.826 63.960 63.100 0.057 0.000 0.780 283 P CB 0.046 31.788 31.700 0.071 0.000 0.898 284 H N -2.019 117.081 119.070 0.049 0.000 2.999 284 H HA -0.106 4.450 4.556 -0.000 0.000 0.262 284 H C 0.230 175.581 175.328 0.038 0.000 1.240 284 H CA 0.258 56.335 56.048 0.048 0.000 1.115 284 H CB -1.748 28.049 29.762 0.058 0.000 1.274 284 H HN 0.567 nan 8.280 nan 0.000 0.358 285 A N 0.465 123.346 122.820 0.101 0.000 2.406 285 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 285 A C 0.596 178.205 177.584 0.042 0.000 1.082 285 A CA 0.107 52.180 52.037 0.060 0.000 0.786 285 A CB 0.515 19.538 19.000 0.039 0.000 1.029 285 A HN 0.329 nan 8.150 nan 0.000 0.495 286 M N 1.362 120.968 119.600 0.010 0.000 2.393 286 M HA 0.302 4.782 4.480 -0.000 0.000 0.316 286 M C 0.513 176.812 176.300 -0.001 0.000 1.087 286 M CA -0.509 54.796 55.300 0.008 0.000 0.937 286 M CB 2.282 34.869 32.600 -0.023 0.000 1.668 286 M HN 0.937 nan 8.290 nan 0.000 0.438 287 T N -0.788 113.773 114.554 0.012 0.000 2.766 287 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 287 T C 1.322 176.030 174.700 0.014 0.000 1.024 287 T CA -0.792 61.313 62.100 0.009 0.000 1.018 287 T CB 0.845 69.722 68.868 0.015 0.000 1.002 287 T HN 0.475 nan 8.240 nan 0.000 0.532 288 I N 0.640 121.217 120.570 0.013 0.000 2.208 288 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 288 I C 3.024 179.158 176.117 0.029 0.000 1.097 288 I CA 1.538 62.850 61.300 0.020 0.000 1.363 288 I CB -1.867 36.143 38.000 0.016 0.000 1.051 288 I HN 0.860 nan 8.210 nan 0.000 0.413 289 Q N 0.856 120.672 119.800 0.026 0.000 2.061 289 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 289 Q C 2.121 178.151 176.000 0.050 0.000 0.984 289 Q CA 2.128 57.950 55.803 0.031 0.000 0.846 289 Q CB -0.374 28.378 28.738 0.024 0.000 0.902 289 Q HN 0.687 nan 8.270 nan 0.000 0.421 290 E N -0.302 119.931 120.200 0.056 0.000 2.106 290 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 290 E C 2.089 178.762 176.600 0.122 0.000 0.984 290 E CA 1.247 57.698 56.400 0.084 0.000 0.806 290 E CB -0.185 29.560 29.700 0.074 0.000 0.750 290 E HN 0.376 nan 8.360 nan 0.000 0.458 291 L N 0.529 121.807 121.223 0.092 0.000 2.056 291 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 291 L C 2.177 179.141 176.870 0.157 0.000 1.078 291 L CA 1.176 56.090 54.840 0.123 0.000 0.749 291 L CB -0.176 41.926 42.059 0.071 0.000 0.901 291 L HN -0.045 nan 8.230 nan 0.000 0.433 292 V N -0.099 119.875 119.914 0.100 0.000 2.255 292 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 292 V C 2.262 178.410 176.094 0.089 0.000 1.051 292 V CA 2.106 64.454 62.300 0.081 0.000 1.018 292 V CB -0.818 31.033 31.823 0.048 0.000 0.641 292 V HN 0.460 nan 8.190 nan 0.000 0.445 293 D N -1.272 119.184 120.400 0.092 0.000 2.123 293 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 293 D C 1.918 178.275 176.300 0.095 0.000 0.992 293 D CA 1.656 55.703 54.000 0.079 0.000 0.833 293 D CB -0.346 40.499 40.800 0.075 0.000 0.954 293 D HN 0.598 nan 8.370 nan 0.000 0.455 294 Y N 1.331 121.645 120.300 0.023 0.000 2.145 294 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 294 Y C 2.292 178.177 175.900 -0.025 0.000 1.145 294 Y CA 1.327 59.437 58.100 0.016 0.000 1.148 294 Y CB -0.148 38.349 38.460 0.062 0.000 0.981 294 Y HN -0.200 nan 8.280 nan 0.000 0.507 295 V N 0.666 120.684 119.914 0.173 0.000 2.453 295 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 295 V C 1.986 178.085 176.094 0.008 0.000 1.048 295 V CA 1.774 64.106 62.300 0.054 0.000 1.049 295 V CB -0.680 31.192 31.823 0.081 0.000 0.672 295 V HN 0.450 nan 8.190 nan 0.000 0.457 296 N N 1.011 119.723 118.700 0.020 0.000 2.069 296 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 296 N C 1.968 177.456 175.510 -0.037 0.000 1.031 296 N CA 1.777 54.827 53.050 -0.001 0.000 0.852 296 N CB -0.567 37.926 38.487 0.009 0.000 1.018 296 N HN 0.473 nan 8.380 nan 0.000 0.423 297 A N 1.129 123.911 122.820 -0.064 0.000 1.917 297 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 297 A C 2.290 179.798 177.584 -0.127 0.000 1.182 297 A CA 1.586 53.562 52.037 -0.102 0.000 0.633 297 A CB -0.372 18.540 19.000 -0.146 0.000 0.819 297 A HN 0.266 nan 8.150 nan 0.000 0.448 298 R N -1.914 118.488 120.500 -0.163 0.000 2.156 298 R HA 0.320 4.660 4.340 -0.000 0.000 0.207 298 R C 1.091 177.326 176.300 -0.109 0.000 1.040 298 R CA 1.024 57.029 56.100 -0.158 0.000 1.013 298 R CB -0.369 29.797 30.300 -0.223 0.000 0.931 298 R HN 0.778 nan 8.270 nan 0.000 0.465 299 Q N 0.596 120.348 119.800 -0.081 0.000 0.317 299 Q HA -0.343 3.997 4.340 -0.000 0.000 0.301 299 Q C 0.705 176.614 176.000 -0.152 0.000 1.090 299 Q CA 1.686 57.443 55.803 -0.076 0.000 0.217 299 Q CB -1.247 27.434 28.738 -0.095 0.000 5.644 299 Q HN 0.394 nan 8.270 nan 0.000 0.298 300 K N -0.486 119.732 120.400 -0.304 0.000 2.032 300 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 300 K C 2.283 178.474 176.600 -0.683 0.000 1.048 300 K CA 2.328 58.124 56.287 -0.818 0.000 0.927 300 K CB -0.060 31.886 32.500 -0.923 0.000 0.712 300 K HN 0.659 nan 8.250 nan 0.000 0.441 301 Q N 0.051 119.586 119.800 -0.442 0.000 2.119 301 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 301 Q C 1.852 177.800 176.000 -0.087 0.000 0.972 301 Q CA 2.087 57.720 55.803 -0.283 0.000 0.847 301 Q CB -0.629 28.003 28.738 -0.177 0.000 0.903 301 Q HN 0.448 nan 8.270 nan 0.000 0.433 302 G N 0.603 109.351 108.800 -0.086 0.000 2.422 302 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 302 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 302 G C 1.293 176.229 174.900 0.060 0.000 1.146 302 G CA 0.834 45.918 45.100 -0.026 0.000 0.769 302 G HN 0.370 nan 8.290 nan 0.000 0.547 303 I N -0.032 120.577 120.570 0.064 0.000 2.315 303 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 303 I C 2.435 178.855 176.117 0.504 0.000 1.117 303 I CA 0.631 62.087 61.300 0.260 0.000 1.404 303 I CB -1.119 37.014 38.000 0.222 0.000 1.071 303 I HN 0.113 nan 8.210 nan 0.000 0.419 304 Y N 1.763 122.147 120.300 0.141 0.000 2.165 304 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 304 Y C 2.647 178.658 175.900 0.186 0.000 1.155 304 Y CA 1.022 59.229 58.100 0.178 0.000 1.164 304 Y CB -0.845 37.650 38.460 0.059 0.000 0.978 304 Y HN 0.327 nan 8.280 nan 0.000 0.513 305 E N -0.314 120.053 120.200 0.278 0.000 2.106 305 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 305 E C 2.143 178.836 176.600 0.155 0.000 0.984 305 E CA 1.058 57.558 56.400 0.168 0.000 0.806 305 E CB -0.114 29.646 29.700 0.100 0.000 0.750 305 E HN 0.533 nan 8.360 nan 0.000 0.458 306 E N 0.123 120.456 120.200 0.221 0.000 2.077 306 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 306 E C 1.903 178.574 176.600 0.118 0.000 0.989 306 E CA 0.948 57.495 56.400 0.245 0.000 0.800 306 E CB -0.128 29.836 29.700 0.439 0.000 0.746 306 E HN 0.288 nan 8.360 nan 0.000 0.452 307 Y N 1.678 121.927 120.300 -0.085 0.000 2.181 307 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 307 Y C 2.017 177.828 175.900 -0.149 0.000 1.146 307 Y CA 1.840 59.707 58.100 -0.388 0.000 1.164 307 Y CB 0.001 38.295 38.460 -0.278 0.000 0.982 307 Y HN 0.043 nan 8.280 nan 0.000 0.515 308 E N 0.241 120.369 120.200 -0.120 0.000 2.153 308 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 308 E C 1.773 178.279 176.600 -0.156 0.000 0.988 308 E CA 1.330 57.634 56.400 -0.159 0.000 0.811 308 E CB -0.337 29.366 29.700 0.006 0.000 0.746 308 E HN 0.614 nan 8.360 nan 0.000 0.466 309 D N 0.588 120.944 120.400 -0.072 0.000 2.117 309 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 309 D C 2.157 178.430 176.300 -0.045 0.000 0.987 309 D CA 0.586 54.576 54.000 -0.018 0.000 0.829 309 D CB -0.213 40.626 40.800 0.065 0.000 0.961 309 D HN 0.212 nan 8.370 nan 0.000 0.460 310 I N 0.555 121.055 120.570 -0.118 0.000 2.179 310 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 310 I C 2.632 178.608 176.117 -0.236 0.000 1.088 310 I CA 0.902 62.097 61.300 -0.175 0.000 1.357 310 I CB -0.158 37.659 38.000 -0.305 0.000 1.051 310 I HN -0.094 nan 8.210 nan 0.000 0.409 311 R N 0.489 120.737 120.500 -0.421 0.000 2.120 311 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 311 R C 2.506 178.719 176.300 -0.145 0.000 1.123 311 R CA 1.048 56.939 56.100 -0.347 0.000 0.975 311 R CB -0.006 29.964 30.300 -0.550 0.000 0.866 311 R HN 0.114 nan 8.270 nan 0.000 0.446 312 R N 0.579 121.009 120.500 -0.116 0.000 2.235 312 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 312 R C 0.236 176.527 176.300 -0.016 0.000 1.059 312 R CA 0.565 56.637 56.100 -0.047 0.000 0.997 312 R CB -0.487 29.792 30.300 -0.034 0.000 0.884 312 R HN 0.347 nan 8.270 nan 0.000 0.462 313 E N 1.876 122.065 120.200 -0.019 0.000 2.392 313 E HA 0.103 4.453 4.350 -0.000 0.000 0.264 313 E C -0.367 176.247 176.600 0.022 0.000 1.024 313 E CA -0.214 56.189 56.400 0.005 0.000 0.903 313 E CB 0.206 29.907 29.700 0.001 0.000 0.963 313 E HN 0.254 nan 8.360 nan 0.000 0.432 314 N N 3.111 121.831 118.700 0.033 0.000 2.492 314 N HA 0.140 4.879 4.740 -0.000 0.000 0.260 314 N C -2.197 173.345 175.510 0.054 0.000 1.215 314 N CA -0.831 52.252 53.050 0.057 0.000 0.923 314 N CB -0.212 38.306 38.487 0.052 0.000 1.092 314 N HN 0.112 nan 8.380 nan 0.000 0.448 315 P HA 0.055 nan 4.420 nan 0.000 0.267 315 P C -0.406 176.893 177.300 -0.003 0.000 1.200 315 P CA -0.175 62.956 63.100 0.053 0.000 0.772 315 P CB 0.314 32.125 31.700 0.184 0.000 0.855 316 V N 1.884 121.765 119.914 -0.056 0.000 2.356 316 V HA 0.584 4.704 4.120 -0.000 0.000 0.258 316 V C 0.898 176.905 176.094 -0.145 0.000 1.065 316 V CA 0.821 63.075 62.300 -0.076 0.000 0.935 316 V CB -0.373 31.409 31.823 -0.068 0.000 1.061 316 V HN 0.850 nan 8.190 nan 0.000 0.484 317 G N 3.325 112.026 108.800 -0.165 0.000 2.316 317 G HA2 0.518 4.478 3.960 -0.000 0.000 0.349 317 G HA3 0.518 4.478 3.960 -0.000 0.000 0.349 317 G C -0.303 174.355 174.900 -0.403 0.000 1.274 317 G CA 0.361 45.299 45.100 -0.271 0.000 1.018 317 G HN 2.117 nan 8.290 nan 0.000 0.486 318 T N -2.746 111.475 114.554 -0.554 0.000 2.916 318 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 318 T C -0.441 173.727 174.700 -0.886 0.000 1.064 318 T CA -0.563 61.166 62.100 -0.618 0.000 1.011 318 T CB 2.050 70.658 68.868 -0.432 0.000 1.152 318 T HN 0.931 nan 8.240 nan 0.000 0.510 319 F N -0.244 119.498 119.950 -0.346 0.000 2.835 319 F HA 0.329 4.855 4.527 -0.000 0.000 0.342 319 F C 1.677 177.395 175.800 -0.138 0.000 1.202 319 F CA -0.799 57.109 58.000 -0.153 0.000 1.240 319 F CB -0.009 38.969 39.000 -0.037 0.000 1.005 319 F HN 0.626 nan 8.300 nan 0.000 0.507 320 H N -1.136 118.005 119.070 0.118 0.000 2.389 320 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 320 H C 2.018 177.361 175.328 0.026 0.000 1.081 320 H CA 1.376 57.466 56.048 0.069 0.000 1.345 320 H CB -0.333 29.451 29.762 0.036 0.000 1.393 320 H HN 0.342 nan 8.280 nan 0.000 0.520 321 C N 0.321 119.698 119.300 0.129 0.000 2.429 321 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 321 C C 3.101 177.980 174.990 -0.184 0.000 1.262 321 C CA 0.981 60.010 59.018 0.020 0.000 1.733 321 C CB -0.782 27.014 27.740 0.093 0.000 2.010 321 C HN 0.502 nan 8.230 nan 0.000 0.483 322 S N 0.605 116.247 115.700 -0.097 0.000 2.387 322 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 322 S C 1.678 176.155 174.600 -0.205 0.000 1.035 322 S CA 1.463 59.530 58.200 -0.222 0.000 1.014 322 S CB -0.183 63.109 63.200 0.154 0.000 0.836 322 S HN 0.512 nan 8.310 nan 0.000 0.466 323 M N 0.983 120.550 119.600 -0.056 0.000 2.495 323 M HA 0.267 4.747 4.480 -0.000 0.000 0.237 323 M C 0.621 176.897 176.300 -0.040 0.000 1.131 323 M CA 0.174 55.459 55.300 -0.023 0.000 1.032 323 M CB -0.887 31.741 32.600 0.048 0.000 1.513 323 M HN -0.019 nan 8.290 nan 0.000 0.488 324 S N 1.882 117.539 115.700 -0.072 0.000 2.600 324 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 324 S C -2.199 172.359 174.600 -0.070 0.000 1.325 324 S CA -0.771 57.396 58.200 -0.056 0.000 1.002 324 S CB 0.034 63.202 63.200 -0.054 0.000 0.921 324 S HN 0.110 nan 8.310 nan 0.000 0.554 325 P HA 0.214 nan 4.420 nan 0.000 0.264 325 P C 0.920 178.199 177.300 -0.035 0.000 1.193 325 P CA 0.915 63.996 63.100 -0.032 0.000 0.763 325 P CB 0.173 31.862 31.700 -0.018 0.000 0.810 326 G N 3.400 112.183 108.800 -0.030 0.000 2.284 326 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.230 326 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.230 326 G C 1.137 176.020 174.900 -0.028 0.000 1.021 326 G CA 0.060 45.150 45.100 -0.017 0.000 0.619 326 G HN 0.491 nan 8.290 nan 0.000 0.510 327 N N -0.097 118.545 118.700 -0.098 0.000 2.415 327 N HA 0.210 4.949 4.740 -0.000 0.000 0.174 327 N C 1.961 177.382 175.510 -0.148 0.000 1.048 327 N CA 0.852 53.781 53.050 -0.202 0.000 0.895 327 N CB -0.201 37.925 38.487 -0.600 0.000 1.036 327 N HN 0.371 nan 8.380 nan 0.000 0.449 328 L N 2.441 123.603 121.223 -0.102 0.000 2.043 328 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 328 L C 2.163 179.024 176.870 -0.015 0.000 1.075 328 L CA 1.944 56.752 54.840 -0.053 0.000 0.752 328 L CB -0.855 41.182 42.059 -0.037 0.000 0.891 328 L HN 0.266 nan 8.230 nan 0.000 0.432 329 E N -1.704 118.489 120.200 -0.012 0.000 2.478 329 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 329 E C 1.785 178.389 176.600 0.007 0.000 1.046 329 E CA 1.043 57.437 56.400 -0.009 0.000 0.870 329 E CB -0.816 28.876 29.700 -0.014 0.000 0.818 329 E HN 0.678 nan 8.360 nan 0.000 0.527 330 K N 0.148 120.583 120.400 0.059 0.000 2.404 330 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 330 K C 0.006 176.683 176.600 0.129 0.000 1.023 330 K CA -0.188 56.164 56.287 0.109 0.000 1.094 330 K CB 0.179 32.823 32.500 0.239 0.000 0.841 330 K HN 0.170 nan 8.250 nan 0.000 0.523 331 N N 1.289 120.050 118.700 0.102 0.000 2.456 331 N HA 0.081 4.821 4.740 -0.000 0.000 0.288 331 N C 0.465 175.946 175.510 -0.048 0.000 1.059 331 N CA -0.043 53.054 53.050 0.077 0.000 0.946 331 N CB 1.649 40.200 38.487 0.106 0.000 1.150 331 N HN 0.031 nan 8.380 nan 0.000 0.479 332 R N 1.810 122.229 120.500 -0.135 0.000 2.090 332 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 332 R C -0.385 175.544 176.300 -0.618 0.000 1.110 332 R CA 1.355 57.201 56.100 -0.424 0.000 0.973 332 R CB 0.192 30.139 30.300 -0.588 0.000 0.869 332 R HN 0.526 nan 8.270 nan 0.000 0.440 333 Y N -1.891 118.412 120.300 0.006 0.000 2.361 333 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 333 Y C 0.981 176.869 175.900 -0.021 0.000 0.965 333 Y CA -0.762 57.329 58.100 -0.015 0.000 1.091 333 Y CB 1.994 40.436 38.460 -0.030 0.000 1.182 333 Y HN -0.021 nan 8.280 nan 0.000 0.450 334 G N 0.909 109.771 108.800 0.104 0.000 2.448 334 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 334 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 334 G C 0.928 175.826 174.900 -0.003 0.000 1.127 334 G CA 1.090 46.213 45.100 0.038 0.000 0.766 334 G HN 0.767 nan 8.290 nan 0.000 0.552 335 D N 0.010 120.397 120.400 -0.022 0.000 2.328 335 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 335 D C 0.473 176.628 176.300 -0.243 0.000 1.066 335 D CA -0.020 53.890 54.000 -0.150 0.000 0.861 335 D CB 0.171 40.865 40.800 -0.176 0.000 0.912 335 D HN 0.149 nan 8.370 nan 0.000 0.521 336 V N 2.320 122.193 119.914 -0.069 0.000 2.384 336 V HA 0.265 4.385 4.120 -0.000 0.000 0.257 336 V C -2.248 173.942 176.094 0.160 0.000 0.969 336 V CA -1.277 61.024 62.300 0.001 0.000 0.910 336 V CB 1.024 32.898 31.823 0.086 0.000 1.150 336 V HN 0.049 nan 8.190 nan 0.000 0.481 337 P HA 0.333 nan 4.420 nan 0.000 0.279 337 P C -0.255 177.295 177.300 0.417 0.000 1.282 337 P CA -0.132 63.120 63.100 0.254 0.000 0.788 337 P CB 1.317 33.119 31.700 0.169 0.000 1.139 338 C N -1.342 118.237 119.300 0.465 0.000 2.529 338 C HA 0.673 5.133 4.460 -0.000 0.000 0.329 338 C C 0.382 175.591 174.990 0.366 0.000 1.194 338 C CA -1.262 57.992 59.018 0.394 0.000 1.779 338 C CB -0.278 27.595 27.740 0.221 0.000 2.322 338 C HN 0.438 nan 8.230 nan 0.000 0.500 339 L N 2.641 123.924 121.223 0.100 0.000 2.485 339 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 339 L C 1.274 178.081 176.870 -0.104 0.000 1.207 339 L CA 0.262 54.950 54.840 -0.253 0.000 0.855 339 L CB 0.321 42.214 42.059 -0.278 0.000 1.114 339 L HN 0.722 nan 8.230 nan 0.000 0.485 340 D N 1.133 121.433 120.400 -0.167 0.000 2.144 340 D HA -0.175 4.464 4.640 -0.000 0.000 0.199 340 D C 1.886 178.174 176.300 -0.021 0.000 0.984 340 D CA 1.459 55.434 54.000 -0.042 0.000 0.834 340 D CB 0.152 40.921 40.800 -0.051 0.000 0.955 340 D HN 0.553 nan 8.370 nan 0.000 0.465 341 Q N -0.588 119.170 119.800 -0.070 0.000 2.224 341 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 341 Q C 1.714 177.723 176.000 0.015 0.000 0.970 341 Q CA 1.389 57.171 55.803 -0.035 0.000 0.865 341 Q CB -0.045 28.650 28.738 -0.072 0.000 0.922 341 Q HN 0.404 nan 8.270 nan 0.000 0.445 342 T N -2.963 111.610 114.554 0.031 0.000 3.111 342 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 342 T C 0.314 175.100 174.700 0.143 0.000 0.983 342 T CA -0.712 61.456 62.100 0.112 0.000 0.900 342 T CB 0.052 68.969 68.868 0.083 0.000 1.132 342 T HN 0.209 nan 8.240 nan 0.000 0.531 343 R N 1.090 121.638 120.500 0.079 0.000 2.643 343 R HA 0.455 4.794 4.340 -0.000 0.000 0.270 343 R C -0.740 175.543 176.300 -0.028 0.000 1.061 343 R CA -0.568 55.538 56.100 0.009 0.000 1.107 343 R CB 0.253 30.581 30.300 0.047 0.000 0.999 343 R HN 0.033 nan 8.270 nan 0.000 0.460 344 V N 3.437 123.193 119.914 -0.263 0.000 2.427 344 V HA 0.120 4.239 4.120 -0.000 0.000 0.268 344 V C 0.333 176.346 176.094 -0.135 0.000 1.046 344 V CA -0.236 61.844 62.300 -0.366 0.000 0.970 344 V CB 0.617 32.063 31.823 -0.628 0.000 1.001 344 V HN 0.692 nan 8.190 nan 0.000 0.476 345 K N 5.577 125.984 120.400 0.011 0.000 2.172 345 K HA 0.592 4.912 4.320 -0.000 0.000 0.276 345 K C -0.784 175.835 176.600 0.033 0.000 1.013 345 K CA -0.507 55.802 56.287 0.038 0.000 0.913 345 K CB 1.481 34.032 32.500 0.085 0.000 1.055 345 K HN 0.503 nan 8.250 nan 0.000 0.461 346 L N 2.360 123.601 121.223 0.029 0.000 2.326 346 L HA 0.228 4.568 4.340 -0.000 0.000 0.278 346 L C 0.564 177.479 176.870 0.076 0.000 1.092 346 L CA -0.645 54.223 54.840 0.048 0.000 0.810 346 L CB 1.069 43.152 42.059 0.040 0.000 1.153 346 L HN 0.697 nan 8.230 nan 0.000 0.439 347 T N -0.455 114.154 114.554 0.093 0.000 2.738 347 T HA 0.675 5.024 4.350 -0.000 0.000 0.298 347 T C -0.142 174.622 174.700 0.107 0.000 0.962 347 T CA -0.651 61.504 62.100 0.093 0.000 0.972 347 T CB 1.202 70.126 68.868 0.093 0.000 0.928 347 T HN 0.690 nan 8.240 nan 0.000 0.474 355 T N -2.639 111.958 114.554 0.072 0.000 2.864 355 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 355 T C -0.234 174.530 174.700 0.107 0.000 1.082 355 T CA 0.320 62.473 62.100 0.088 0.000 1.009 355 T CB 1.585 70.513 68.868 0.100 0.000 1.234 355 T HN 1.171 nan 8.240 nan 0.000 0.526 356 D N -0.677 119.794 120.400 0.118 0.000 2.319 356 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 356 D C -0.061 176.317 176.300 0.130 0.000 1.094 356 D CA -0.288 53.778 54.000 0.110 0.000 0.856 356 D CB -0.604 40.254 40.800 0.097 0.000 0.915 356 D HN 0.539 nan 8.370 nan 0.000 0.517 357 Y N 0.720 121.033 120.300 0.022 0.000 2.323 357 Y HA 0.510 5.060 4.550 -0.000 0.000 0.331 357 Y C -0.826 175.075 175.900 0.002 0.000 1.092 357 Y CA -1.305 56.805 58.100 0.016 0.000 1.150 357 Y CB 0.826 39.300 38.460 0.023 0.000 1.200 357 Y HN -0.010 nan 8.280 nan 0.000 0.472 358 I N 5.916 126.020 120.570 -0.777 0.000 2.686 358 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 358 I C -1.208 174.303 176.117 -1.009 0.000 1.114 358 I CA -0.956 59.913 61.300 -0.719 0.000 1.038 358 I CB 1.681 39.477 38.000 -0.340 0.000 1.238 358 I HN 0.676 nan 8.210 nan 0.000 0.420 359 N N 6.246 124.556 118.700 -0.650 0.000 2.549 359 N HA 0.472 5.212 4.740 -0.000 0.000 0.267 359 N C -1.260 174.141 175.510 -0.181 0.000 1.182 359 N CA 0.213 53.082 53.050 -0.302 0.000 1.019 359 N CB 0.198 38.683 38.487 -0.003 0.000 1.380 359 N HN 0.673 nan 8.380 nan 0.000 0.505 360 A N 1.603 124.296 122.820 -0.212 0.000 2.540 360 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 360 A C -1.054 176.413 177.584 -0.195 0.000 1.056 360 A CA -0.674 51.252 52.037 -0.184 0.000 0.700 360 A CB 1.042 19.889 19.000 -0.255 0.000 1.280 360 A HN 0.333 nan 8.150 nan 0.000 0.398 361 S N 0.893 116.508 115.700 -0.141 0.000 2.521 361 S HA 0.722 5.192 4.470 -0.000 0.000 0.295 361 S C -0.755 173.791 174.600 -0.091 0.000 1.098 361 S CA -0.397 57.743 58.200 -0.100 0.000 0.999 361 S CB 0.727 63.933 63.200 0.010 0.000 1.034 361 S HN 0.473 nan 8.310 nan 0.000 0.483 362 F N 2.352 122.313 119.950 0.018 0.000 2.529 362 F HA 0.353 4.880 4.527 -0.000 0.000 0.365 362 F C 0.622 176.459 175.800 0.062 0.000 1.102 362 F CA 0.222 58.240 58.000 0.030 0.000 1.271 362 F CB 0.184 39.186 39.000 0.004 0.000 1.120 362 F HN 0.266 nan 8.300 nan 0.000 0.579 363 M N 3.190 122.980 119.600 0.316 0.000 2.263 363 M HA 0.277 4.756 4.480 -0.000 0.000 0.295 363 M C -1.069 175.399 176.300 0.280 0.000 1.028 363 M CA -0.955 54.522 55.300 0.295 0.000 0.921 363 M CB 1.960 34.774 32.600 0.357 0.000 1.601 363 M HN 0.379 nan 8.290 nan 0.000 0.440 364 D N 1.619 122.164 120.400 0.240 0.000 2.368 364 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 364 D C 0.239 176.722 176.300 0.304 0.000 1.169 364 D CA 0.369 54.489 54.000 0.200 0.000 0.906 364 D CB 1.111 42.012 40.800 0.167 0.000 1.187 364 D HN 0.760 nan 8.370 nan 0.000 0.435 365 G N -0.714 108.142 108.800 0.094 0.000 3.075 365 G HA2 0.275 4.234 3.960 -0.000 0.000 0.253 365 G HA3 0.275 4.234 3.960 -0.000 0.000 0.253 365 G C -1.197 173.776 174.900 0.121 0.000 1.353 365 G CA -0.648 44.495 45.100 0.072 0.000 1.051 365 G HN 0.381 nan 8.290 nan 0.000 0.553 366 Y N 1.296 121.577 120.300 -0.033 0.000 2.713 366 Y HA 0.144 4.694 4.550 -0.000 0.000 0.341 366 Y C 1.326 177.224 175.900 -0.003 0.000 1.167 366 Y CA 0.371 58.468 58.100 -0.005 0.000 1.503 366 Y CB -0.225 38.204 38.460 -0.051 0.000 1.199 366 Y HN 0.646 nan 8.280 nan 0.000 0.525 367 K N 3.606 123.723 120.400 -0.471 0.000 3.035 367 K HA -0.330 3.990 4.320 -0.000 0.000 0.262 367 K C -0.430 176.044 176.600 -0.210 0.000 1.024 367 K CA 1.242 57.282 56.287 -0.412 0.000 0.748 367 K CB -0.957 31.168 32.500 -0.625 0.000 1.247 367 K HN 0.820 nan 8.250 nan 0.000 0.482 368 Q N 0.756 120.481 119.800 -0.125 0.000 2.275 368 Q HA 0.218 4.558 4.340 -0.000 0.000 0.258 368 Q C -1.327 174.621 176.000 -0.087 0.000 0.960 368 Q CA -0.759 54.979 55.803 -0.108 0.000 0.801 368 Q CB 1.560 30.227 28.738 -0.118 0.000 1.302 368 Q HN 0.176 nan 8.270 nan 0.000 0.433 369 K N 2.866 123.212 120.400 -0.091 0.000 2.350 369 K HA 0.095 4.415 4.320 -0.000 0.000 0.279 369 K C -0.404 176.137 176.600 -0.099 0.000 1.027 369 K CA 0.094 56.328 56.287 -0.088 0.000 0.969 369 K CB 0.376 32.813 32.500 -0.106 0.000 0.954 369 K HN 0.723 nan 8.250 nan 0.000 0.474 370 N N 2.079 120.740 118.700 -0.065 0.000 2.714 370 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 370 N C 0.104 175.572 175.510 -0.070 0.000 1.024 370 N CA 0.940 53.979 53.050 -0.019 0.000 0.726 370 N CB -1.317 37.101 38.487 -0.117 0.000 0.908 370 N HN 0.694 nan 8.380 nan 0.000 0.542 371 A N -1.318 121.374 122.820 -0.213 0.000 1.968 371 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 371 A C 0.277 177.512 177.584 -0.582 0.000 1.169 371 A CA 1.192 52.921 52.037 -0.514 0.000 0.638 371 A CB 0.053 18.513 19.000 -0.900 0.000 0.812 371 A HN 0.421 nan 8.150 nan 0.000 0.446 372 Y N -2.199 118.160 120.300 0.099 0.000 2.576 372 Y HA 0.682 5.232 4.550 -0.000 0.000 0.346 372 Y C -0.416 175.541 175.900 0.095 0.000 1.018 372 Y CA -1.280 56.875 58.100 0.091 0.000 1.050 372 Y CB 1.265 39.782 38.460 0.094 0.000 1.280 372 Y HN -0.079 nan 8.280 nan 0.000 0.474 373 I N 1.843 122.532 120.570 0.198 0.000 2.355 373 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 373 I C 0.230 176.381 176.117 0.055 0.000 0.999 373 I CA -0.537 60.786 61.300 0.038 0.000 1.163 373 I CB 1.493 39.418 38.000 -0.125 0.000 1.316 373 I HN 0.864 nan 8.210 nan 0.000 0.454 374 G N 3.587 112.416 108.800 0.048 0.000 2.325 374 G HA2 0.529 4.489 3.960 -0.000 0.000 0.298 374 G HA3 0.529 4.489 3.960 -0.000 0.000 0.298 374 G C -0.591 174.319 174.900 0.016 0.000 1.134 374 G CA -0.096 45.029 45.100 0.041 0.000 0.876 374 G HN 0.469 nan 8.290 nan 0.000 0.452 375 T N 0.404 114.983 114.554 0.042 0.000 2.883 375 T HA 0.471 4.821 4.350 -0.000 0.000 0.301 375 T C -0.002 174.733 174.700 0.059 0.000 1.158 375 T CA -0.643 61.472 62.100 0.025 0.000 1.007 375 T CB 1.535 70.397 68.868 -0.010 0.000 1.186 375 T HN 0.798 nan 8.240 nan 0.000 0.499 376 Q N 1.454 121.271 119.800 0.028 0.000 2.471 376 Q HA 0.512 4.852 4.340 -0.000 0.000 0.223 376 Q C 0.575 176.534 176.000 -0.067 0.000 1.045 376 Q CA -0.645 55.181 55.803 0.039 0.000 0.956 376 Q CB 0.078 28.843 28.738 0.045 0.000 1.249 376 Q HN 0.755 nan 8.270 nan 0.000 0.549 377 G N 2.030 110.817 108.800 -0.021 0.000 2.299 377 G HA2 0.274 4.234 3.960 -0.000 0.000 0.256 377 G HA3 0.274 4.234 3.960 -0.000 0.000 0.256 377 G C -2.359 172.432 174.900 -0.182 0.000 1.259 377 G CA -0.934 44.095 45.100 -0.119 0.000 0.943 377 G HN 0.467 nan 8.290 nan 0.000 0.479 378 P HA 0.059 nan 4.420 nan 0.000 0.266 378 P C 0.024 177.355 177.300 0.052 0.000 1.193 378 P CA 0.169 63.131 63.100 -0.230 0.000 0.770 378 P CB 0.685 32.070 31.700 -0.525 0.000 0.836 379 L N 1.579 122.782 121.223 -0.032 0.000 2.358 379 L HA 0.184 4.524 4.340 -0.000 0.000 0.268 379 L C 1.901 178.454 176.870 -0.528 0.000 1.032 379 L CA -0.467 54.292 54.840 -0.135 0.000 0.805 379 L CB 0.817 42.784 42.059 -0.153 0.000 1.253 379 L HN 0.218 nan 8.230 nan 0.000 0.452 380 E N 0.113 119.914 120.200 -0.665 0.000 2.130 380 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 380 E C 1.445 177.632 176.600 -0.689 0.000 0.998 380 E CA 1.587 57.345 56.400 -1.070 0.000 0.806 380 E CB -0.605 28.816 29.700 -0.466 0.000 0.738 380 E HN 0.828 nan 8.360 nan 0.000 0.459 381 N N 0.317 118.805 118.700 -0.354 0.000 2.461 381 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 381 N C 1.370 176.806 175.510 -0.124 0.000 1.134 381 N CA 1.488 54.429 53.050 -0.183 0.000 0.878 381 N CB -0.001 38.421 38.487 -0.108 0.000 0.972 381 N HN 0.492 nan 8.380 nan 0.000 0.456 382 T N -4.443 110.015 114.554 -0.159 0.000 3.040 382 T HA 0.171 4.521 4.350 -0.000 0.000 0.266 382 T C 0.955 175.677 174.700 0.036 0.000 1.005 382 T CA -0.486 61.582 62.100 -0.053 0.000 0.906 382 T CB -0.409 68.427 68.868 -0.053 0.000 1.082 382 T HN -0.132 nan 8.240 nan 0.000 0.531 383 Y N 3.670 123.957 120.300 -0.021 0.000 2.165 383 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 383 Y C 2.728 178.550 175.900 -0.131 0.000 1.155 383 Y CA 1.402 59.465 58.100 -0.062 0.000 1.164 383 Y CB -0.782 37.773 38.460 0.159 0.000 0.978 383 Y HN 0.463 nan 8.280 nan 0.000 0.513 384 R N -0.037 120.549 120.500 0.143 0.000 2.096 384 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 384 R C 1.354 177.673 176.300 0.032 0.000 1.127 384 R CA 1.748 57.892 56.100 0.073 0.000 0.968 384 R CB -0.677 29.697 30.300 0.123 0.000 0.861 384 R HN 0.183 nan 8.270 nan 0.000 0.440 385 D N 0.700 121.117 120.400 0.027 0.000 2.117 385 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 385 D C 1.665 177.932 176.300 -0.054 0.000 0.987 385 D CA 1.073 55.069 54.000 -0.006 0.000 0.829 385 D CB -0.381 40.409 40.800 -0.017 0.000 0.961 385 D HN 0.199 nan 8.370 nan 0.000 0.460 386 F N 0.135 119.935 119.950 -0.249 0.000 2.069 386 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 386 F C 2.079 177.629 175.800 -0.416 0.000 1.113 386 F CA 1.632 59.372 58.000 -0.433 0.000 1.214 386 F CB -0.479 38.107 39.000 -0.691 0.000 0.978 386 F HN -0.037 nan 8.300 nan 0.000 0.474 387 W N -0.172 121.084 121.300 -0.072 0.000 2.388 387 W HA -0.132 4.527 4.660 -0.000 0.000 0.294 387 W C 2.216 178.696 176.519 -0.065 0.000 1.212 387 W CA 0.589 57.866 57.345 -0.113 0.000 1.271 387 W CB -0.659 28.697 29.460 -0.174 0.000 1.126 387 W HN 0.107 nan 8.180 nan 0.000 0.535 388 L N 0.603 121.904 121.223 0.130 0.000 2.042 388 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 388 L C 2.402 179.342 176.870 0.117 0.000 1.076 388 L CA 2.039 56.968 54.840 0.149 0.000 0.749 388 L CB -0.982 41.133 42.059 0.094 0.000 0.893 388 L HN 0.120 nan 8.230 nan 0.000 0.432 389 M N -1.753 117.810 119.600 -0.061 0.000 2.080 389 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 389 M C 2.052 178.265 176.300 -0.144 0.000 1.068 389 M CA 2.191 57.403 55.300 -0.146 0.000 1.109 389 M CB -0.151 32.261 32.600 -0.312 0.000 1.342 389 M HN 0.149 nan 8.290 nan 0.000 0.405 390 V N -0.034 119.735 119.914 -0.242 0.000 2.332 390 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 390 V C 2.103 178.250 176.094 0.087 0.000 1.055 390 V CA 2.184 64.405 62.300 -0.132 0.000 1.038 390 V CB -1.071 30.680 31.823 -0.121 0.000 0.651 390 V HN 0.759 nan 8.190 nan 0.000 0.450 391 W N 1.107 122.445 121.300 0.064 0.000 2.378 391 W HA -0.133 4.527 4.660 -0.000 0.000 0.313 391 W C 2.351 178.914 176.519 0.074 0.000 1.197 391 W CA 1.884 59.293 57.345 0.107 0.000 1.304 391 W CB -0.150 29.405 29.460 0.159 0.000 1.148 391 W HN 0.341 nan 8.180 nan 0.000 0.494 392 E N -0.241 120.085 120.200 0.209 0.000 2.110 392 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 392 E C 1.879 178.482 176.600 0.005 0.000 0.988 392 E CA 1.021 57.495 56.400 0.124 0.000 0.804 392 E CB -0.218 29.582 29.700 0.167 0.000 0.745 392 E HN 0.244 nan 8.360 nan 0.000 0.458 393 Q N 0.209 120.002 119.800 -0.012 0.000 2.360 393 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 393 Q C -0.087 175.877 176.000 -0.060 0.000 0.915 393 Q CA 0.149 55.951 55.803 -0.002 0.000 0.943 393 Q CB 0.392 29.145 28.738 0.025 0.000 1.064 393 Q HN 0.210 nan 8.270 nan 0.000 0.511 394 K N -0.145 120.165 120.400 -0.150 0.000 3.069 394 K HA -0.142 4.178 4.320 -0.000 0.000 0.267 394 K C -0.403 176.131 176.600 -0.111 0.000 1.082 394 K CA 0.198 56.367 56.287 -0.196 0.000 0.782 394 K CB -2.029 30.366 32.500 -0.174 0.000 1.230 394 K HN 0.021 nan 8.250 nan 0.000 0.488 395 V N 1.355 121.225 119.914 -0.074 0.000 2.585 395 V HA -0.058 4.062 4.120 -0.000 0.000 0.296 395 V C 1.688 177.785 176.094 0.005 0.000 1.035 395 V CA 0.530 62.813 62.300 -0.028 0.000 1.084 395 V CB 0.901 32.699 31.823 -0.043 0.000 0.953 395 V HN 0.286 nan 8.190 nan 0.000 0.483 396 L N 4.789 126.024 121.223 0.021 0.000 2.642 396 L HA 0.299 4.639 4.340 -0.000 0.000 0.233 396 L C -0.058 176.856 176.870 0.073 0.000 1.077 396 L CA 0.391 55.257 54.840 0.042 0.000 0.879 396 L CB 0.661 42.735 42.059 0.026 0.000 1.151 396 L HN 0.438 nan 8.230 nan 0.000 0.495 397 V N 0.875 120.837 119.914 0.080 0.000 2.638 397 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 397 V C -0.599 175.555 176.094 0.100 0.000 1.052 397 V CA -0.494 61.873 62.300 0.111 0.000 0.885 397 V CB 2.741 34.655 31.823 0.153 0.000 0.999 397 V HN -0.026 nan 8.190 nan 0.000 0.424 398 I N 4.232 124.860 120.570 0.096 0.000 2.433 398 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 398 I C -0.770 175.311 176.117 -0.060 0.000 1.001 398 I CA -0.895 60.446 61.300 0.070 0.000 1.119 398 I CB 2.223 40.339 38.000 0.193 0.000 1.289 398 I HN 0.271 nan 8.210 nan 0.000 0.438 399 V N 7.014 126.854 119.914 -0.123 0.000 2.350 399 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 399 V C -0.125 175.699 176.094 -0.451 0.000 1.014 399 V CA -0.473 61.679 62.300 -0.247 0.000 0.831 399 V CB 1.514 33.082 31.823 -0.425 0.000 1.000 399 V HN 0.694 nan 8.190 nan 0.000 0.433 400 M N 4.822 124.125 119.600 -0.496 0.000 2.268 400 M HA 0.418 4.898 4.480 -0.000 0.000 0.344 400 M C 0.589 176.682 176.300 -0.345 0.000 1.106 400 M CA -0.231 54.669 55.300 -0.667 0.000 1.010 400 M CB 1.843 34.153 32.600 -0.483 0.000 1.649 400 M HN 0.713 nan 8.290 nan 0.000 0.443 401 T N -0.590 113.768 114.554 -0.326 0.000 3.182 401 T HA 0.282 4.631 4.350 -0.000 0.000 0.277 401 T C 0.136 174.748 174.700 -0.146 0.000 1.013 401 T CA 0.159 62.147 62.100 -0.187 0.000 0.900 401 T CB -0.440 68.260 68.868 -0.279 0.000 1.098 401 T HN 0.764 nan 8.240 nan 0.000 0.543 402 T N -1.203 113.284 114.554 -0.112 0.000 2.865 402 T HA 0.691 5.041 4.350 -0.000 0.000 0.294 402 T C -0.373 174.293 174.700 -0.056 0.000 1.119 402 T CA -1.174 60.884 62.100 -0.071 0.000 1.007 402 T CB 2.334 71.184 68.868 -0.029 0.000 1.225 402 T HN 0.203 nan 8.240 nan 0.000 0.515 403 R N -0.622 119.839 120.500 -0.066 0.000 2.517 403 R HA 0.509 4.849 4.340 -0.000 0.000 0.250 403 R C 0.784 177.035 176.300 -0.082 0.000 1.213 403 R CA -0.737 55.273 56.100 -0.150 0.000 1.146 403 R CB 0.114 30.350 30.300 -0.106 0.000 1.279 403 R HN 0.520 nan 8.270 nan 0.000 0.597 404 F N 0.258 120.266 119.950 0.096 0.000 2.206 404 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 404 F C 0.997 176.834 175.800 0.061 0.000 1.090 404 F CA 1.002 59.052 58.000 0.084 0.000 1.323 404 F CB 0.028 39.051 39.000 0.038 0.000 1.028 404 F HN 0.438 nan 8.300 nan 0.000 0.492 405 E N -0.343 119.977 120.200 0.200 0.000 2.314 405 E HA 0.371 4.721 4.350 -0.000 0.000 0.272 405 E C -1.384 175.252 176.600 0.060 0.000 0.884 405 E CA -0.487 55.985 56.400 0.120 0.000 0.753 405 E CB 1.653 31.421 29.700 0.114 0.000 1.213 405 E HN 0.113 nan 8.360 nan 0.000 0.432 406 E N 1.725 121.942 120.200 0.029 0.000 2.263 406 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 406 E C -0.196 176.383 176.600 -0.034 0.000 0.884 406 E CA -0.442 55.950 56.400 -0.013 0.000 0.766 406 E CB 1.843 31.517 29.700 -0.043 0.000 1.196 406 E HN 0.806 nan 8.360 nan 0.000 0.416 407 G N 2.151 110.933 108.800 -0.031 0.000 2.258 407 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 407 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 407 G C 0.939 175.848 174.900 0.015 0.000 1.021 407 G CA 0.755 45.845 45.100 -0.016 0.000 0.798 407 G HN 1.278 nan 8.290 nan 0.000 0.507 408 G N -1.750 107.065 108.800 0.025 0.000 2.162 408 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.260 408 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.260 408 G C 0.383 175.305 174.900 0.037 0.000 0.976 408 G CA 0.952 46.072 45.100 0.034 0.000 0.655 408 G HN 1.054 nan 8.290 nan 0.000 0.533 409 R N 0.602 121.122 120.500 0.034 0.000 2.229 409 R HA 0.470 4.810 4.340 -0.000 0.000 0.328 409 R C 0.605 176.947 176.300 0.070 0.000 1.009 409 R CA -0.698 55.432 56.100 0.050 0.000 0.864 409 R CB 0.792 31.113 30.300 0.036 0.000 1.085 409 R HN 0.240 nan 8.270 nan 0.000 0.453 410 R N 2.488 123.037 120.500 0.082 0.000 2.442 410 R HA 0.056 4.396 4.340 -0.000 0.000 0.291 410 R C 0.544 176.918 176.300 0.123 0.000 1.069 410 R CA 0.217 56.373 56.100 0.094 0.000 1.022 410 R CB 0.861 31.197 30.300 0.061 0.000 0.976 410 R HN 0.541 nan 8.270 nan 0.000 0.443 411 K N 0.605 121.093 120.400 0.147 0.000 2.464 411 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 411 K C -0.112 176.603 176.600 0.192 0.000 1.186 411 K CA 0.127 56.513 56.287 0.165 0.000 0.990 411 K CB 1.002 33.578 32.500 0.125 0.000 1.003 411 K HN 0.486 nan 8.250 nan 0.000 0.562 412 C N 0.300 119.748 119.300 0.247 0.000 3.247 412 C HA 0.511 4.971 4.460 -0.000 0.000 0.375 412 C C -0.236 174.977 174.990 0.371 0.000 1.102 412 C CA -0.802 58.414 59.018 0.330 0.000 1.227 412 C CB 0.829 28.870 27.740 0.502 0.000 1.586 412 C HN 0.531 nan 8.230 nan 0.000 0.544 413 G N 1.905 110.893 108.800 0.313 0.000 2.528 413 G HA2 0.483 4.443 3.960 -0.000 0.000 0.289 413 G HA3 0.483 4.443 3.960 -0.000 0.000 0.289 413 G C -0.277 174.616 174.900 -0.011 0.000 1.192 413 G CA 0.032 45.269 45.100 0.228 0.000 0.921 413 G HN 0.931 nan 8.290 nan 0.000 0.512 414 Q N 0.580 120.106 119.800 -0.457 0.000 2.664 414 Q HA 0.127 4.467 4.340 -0.000 0.000 0.223 414 Q C 0.444 176.050 176.000 -0.656 0.000 1.298 414 Q CA -0.370 54.935 55.803 -0.831 0.000 0.965 414 Q CB -0.313 27.858 28.738 -0.946 0.000 1.510 414 Q HN 0.756 nan 8.270 nan 0.000 0.567 415 Y N -1.622 118.369 120.300 -0.516 0.000 2.466 415 Y HA 0.359 4.909 4.550 -0.000 0.000 0.272 415 Y C 0.230 176.309 175.900 0.298 0.000 1.169 415 Y CA -1.274 56.483 58.100 -0.573 0.000 1.285 415 Y CB 0.077 38.154 38.460 -0.638 0.000 1.078 415 Y HN 0.602 nan 8.280 nan 0.000 0.523 416 W N 0.705 121.858 121.300 -0.245 0.000 2.950 416 W HA 0.754 5.414 4.660 -0.000 0.000 0.340 416 W C -3.145 173.324 176.519 -0.083 0.000 1.139 416 W CA -3.248 54.090 57.345 -0.011 0.000 1.188 416 W CB 0.887 30.272 29.460 -0.125 0.000 1.426 416 W HN -0.337 nan 8.180 nan 0.000 0.531 417 P HA 0.039 nan 4.420 nan 0.000 0.270 417 P C 0.667 177.885 177.300 -0.138 0.000 1.242 417 P CA 0.114 63.140 63.100 -0.123 0.000 0.768 417 P CB 1.190 32.876 31.700 -0.024 0.000 0.820 418 L N 1.641 122.693 121.223 -0.285 0.000 2.072 418 L HA -0.025 4.314 4.340 -0.000 0.000 0.205 418 L C 1.305 178.174 176.870 -0.001 0.000 1.079 418 L CA 1.325 56.053 54.840 -0.187 0.000 0.752 418 L CB -0.355 41.570 42.059 -0.224 0.000 0.906 418 L HN 0.375 nan 8.230 nan 0.000 0.436 419 E N 0.564 120.751 120.200 -0.022 0.000 2.202 419 E HA 0.201 4.550 4.350 -0.000 0.000 0.272 419 E C -0.594 176.016 176.600 0.016 0.000 0.951 419 E CA -0.775 55.629 56.400 0.006 0.000 0.813 419 E CB 1.974 31.667 29.700 -0.013 0.000 1.151 419 E HN -0.014 nan 8.360 nan 0.000 0.398 420 K N 1.732 122.148 120.400 0.026 0.000 2.530 420 K HA -0.158 4.162 4.320 -0.000 0.000 0.280 420 K C -0.451 176.155 176.600 0.009 0.000 1.004 420 K CA 0.737 57.038 56.287 0.024 0.000 1.071 420 K CB 0.148 32.662 32.500 0.023 0.000 0.876 420 K HN 0.479 nan 8.250 nan 0.000 0.487 421 D N 0.628 121.034 120.400 0.009 0.000 2.792 421 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 421 D C -0.585 175.708 176.300 -0.012 0.000 1.007 421 D CA 1.229 55.229 54.000 -0.001 0.000 1.020 421 D CB -1.115 39.683 40.800 -0.003 0.000 1.089 421 D HN 0.480 nan 8.370 nan 0.000 0.438 422 S N 0.168 115.858 115.700 -0.017 0.000 2.593 422 S HA 0.499 4.969 4.470 -0.000 0.000 0.269 422 S C 0.704 175.281 174.600 -0.040 0.000 1.334 422 S CA -0.264 57.914 58.200 -0.037 0.000 1.015 422 S CB 1.816 64.985 63.200 -0.052 0.000 0.912 422 S HN 0.415 nan 8.310 nan 0.000 0.541 423 R N 0.304 120.764 120.500 -0.066 0.000 2.739 423 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 423 R C -1.909 174.304 176.300 -0.144 0.000 1.010 423 R CA -0.848 55.202 56.100 -0.084 0.000 0.897 423 R CB 0.907 31.166 30.300 -0.068 0.000 1.236 423 R HN 0.539 nan 8.270 nan 0.000 0.466 424 I N 0.985 121.430 120.570 -0.208 0.000 2.582 424 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 424 I C -0.512 175.280 176.117 -0.542 0.000 1.066 424 I CA -1.022 60.034 61.300 -0.406 0.000 1.053 424 I CB 2.454 40.150 38.000 -0.507 0.000 1.241 424 I HN 0.561 nan 8.210 nan 0.000 0.421 425 R N 5.106 125.276 120.500 -0.550 0.000 2.294 425 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 425 R C -1.697 174.259 176.300 -0.574 0.000 0.984 425 R CA -0.403 55.444 56.100 -0.421 0.000 0.861 425 R CB 0.823 30.987 30.300 -0.226 0.000 1.104 425 R HN 0.449 nan 8.270 nan 0.000 0.451 426 F N 4.955 124.844 119.950 -0.101 0.000 2.366 426 F HA 0.325 4.852 4.527 -0.000 0.000 0.357 426 F C 1.226 176.915 175.800 -0.184 0.000 1.107 426 F CA 0.162 58.117 58.000 -0.075 0.000 1.208 426 F CB 1.344 40.343 39.000 -0.002 0.000 1.464 426 F HN 0.989 nan 8.300 nan 0.000 0.501 427 G N 2.497 111.276 108.800 -0.034 0.000 2.634 427 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.318 427 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.318 427 G C 0.736 175.585 174.900 -0.085 0.000 1.207 427 G CA 0.854 45.911 45.100 -0.071 0.000 0.987 427 G HN 0.663 nan 8.290 nan 0.000 0.547 428 F N 0.875 120.802 119.950 -0.037 0.000 2.773 428 F HA 0.710 5.237 4.527 -0.000 0.000 0.304 428 F C 0.664 176.357 175.800 -0.179 0.000 1.129 428 F CA -0.408 57.519 58.000 -0.122 0.000 1.378 428 F CB -0.045 38.874 39.000 -0.134 0.000 1.095 428 F HN 0.209 nan 8.300 nan 0.000 0.565 429 L N 1.501 122.564 121.223 -0.267 0.000 2.305 429 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 429 L C -0.399 176.432 176.870 -0.065 0.000 1.013 429 L CA -0.488 54.253 54.840 -0.164 0.000 0.819 429 L CB 1.862 43.830 42.059 -0.152 0.000 1.227 429 L HN -0.044 nan 8.230 nan 0.000 0.417 430 T N 2.660 117.164 114.554 -0.084 0.000 2.797 430 T HA 0.513 4.863 4.350 -0.000 0.000 0.279 430 T C -0.240 174.424 174.700 -0.061 0.000 0.991 430 T CA -0.400 61.657 62.100 -0.072 0.000 0.979 430 T CB 2.010 70.845 68.868 -0.056 0.000 0.943 430 T HN 0.151 nan 8.240 nan 0.000 0.444 431 V N 3.931 123.775 119.914 -0.116 0.000 2.384 431 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 431 V C 0.144 176.189 176.094 -0.082 0.000 1.020 431 V CA -0.665 61.530 62.300 -0.175 0.000 0.850 431 V CB 1.703 33.272 31.823 -0.422 0.000 0.987 431 V HN 0.964 nan 8.190 nan 0.000 0.436 432 T N 3.975 118.509 114.554 -0.032 0.000 2.829 432 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 432 T C -0.169 174.545 174.700 0.023 0.000 0.999 432 T CA -0.533 61.564 62.100 -0.005 0.000 0.983 432 T CB 1.335 70.205 68.868 0.004 0.000 0.968 432 T HN 0.604 nan 8.240 nan 0.000 0.446 433 N N 2.900 121.621 118.700 0.036 0.000 2.411 433 N HA 0.176 4.916 4.740 -0.000 0.000 0.259 433 N C 0.461 175.997 175.510 0.042 0.000 1.103 433 N CA -0.249 52.839 53.050 0.062 0.000 0.954 433 N CB 0.591 39.123 38.487 0.076 0.000 1.085 433 N HN 0.568 nan 8.380 nan 0.000 0.485 434 L N 2.107 123.357 121.223 0.044 0.000 2.585 434 L HA 0.384 4.724 4.340 -0.000 0.000 0.226 434 L C 1.044 177.934 176.870 0.034 0.000 1.113 434 L CA -0.171 54.689 54.840 0.033 0.000 0.876 434 L CB -0.036 42.041 42.059 0.030 0.000 1.072 434 L HN 0.648 nan 8.230 nan 0.000 0.468 435 G N -0.363 108.463 108.800 0.043 0.000 2.368 435 G HA2 0.342 4.302 3.960 -0.000 0.000 0.301 435 G HA3 0.342 4.302 3.960 -0.000 0.000 0.301 435 G C -1.766 173.166 174.900 0.054 0.000 1.640 435 G CA -0.654 44.471 45.100 0.042 0.000 0.941 435 G HN -0.279 nan 8.290 nan 0.000 0.695 436 V N 0.516 120.464 119.914 0.056 0.000 2.789 436 V HA 0.807 4.926 4.120 -0.000 0.000 0.311 436 V C -0.231 175.894 176.094 0.053 0.000 1.073 436 V CA -0.749 61.592 62.300 0.068 0.000 0.921 436 V CB 2.023 33.897 31.823 0.086 0.000 1.009 436 V HN 0.937 nan 8.190 nan 0.000 0.426 437 E N 2.519 122.751 120.200 0.054 0.000 2.246 437 E HA 0.468 4.818 4.350 -0.000 0.000 0.266 437 E C -1.163 175.440 176.600 0.005 0.000 0.880 437 E CA -0.723 55.696 56.400 0.031 0.000 0.762 437 E CB 1.533 31.255 29.700 0.038 0.000 1.180 437 E HN 0.755 nan 8.360 nan 0.000 0.416 438 N N 3.670 122.358 118.700 -0.020 0.000 2.419 438 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 438 N C -0.821 174.610 175.510 -0.131 0.000 1.031 438 N CA -0.223 52.789 53.050 -0.063 0.000 0.951 438 N CB 0.750 39.219 38.487 -0.031 0.000 1.101 438 N HN 0.343 nan 8.380 nan 0.000 0.488 439 M N 1.236 120.661 119.600 -0.293 0.000 2.527 439 M HA 0.305 4.785 4.480 -0.000 0.000 0.283 439 M C 1.583 177.786 176.300 -0.162 0.000 1.188 439 M CA -0.624 54.472 55.300 -0.340 0.000 0.941 439 M CB 0.404 32.460 32.600 -0.908 0.000 1.498 439 M HN 0.394 nan 8.290 nan 0.000 0.510 440 N N -0.096 118.611 118.700 0.010 0.000 2.244 440 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 440 N C 1.003 176.591 175.510 0.130 0.000 1.016 440 N CA 1.476 54.578 53.050 0.087 0.000 0.866 440 N CB 0.092 38.651 38.487 0.120 0.000 0.980 440 N HN 0.701 nan 8.380 nan 0.000 0.430 441 H N -3.334 115.718 119.070 -0.031 0.000 3.058 441 H HA 0.197 4.753 4.556 -0.000 0.000 0.266 441 H C -0.555 174.792 175.328 0.030 0.000 1.135 441 H CA -0.452 55.583 56.048 -0.021 0.000 1.174 441 H CB -0.657 29.189 29.762 0.140 0.000 1.581 441 H HN 0.251 nan 8.280 nan 0.000 0.553 442 Y N -0.098 120.106 120.300 -0.158 0.000 2.741 442 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 442 Y C -1.824 174.102 175.900 0.045 0.000 1.226 442 Y CA -1.654 56.401 58.100 -0.074 0.000 1.072 442 Y CB 1.087 39.603 38.460 0.093 0.000 1.331 442 Y HN 0.050 nan 8.280 nan 0.000 0.453 443 K N 1.439 121.991 120.400 0.254 0.000 2.422 443 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 443 K C -1.811 175.004 176.600 0.359 0.000 0.933 443 K CA -1.162 55.226 56.287 0.168 0.000 0.798 443 K CB 3.094 35.663 32.500 0.114 0.000 1.238 443 K HN 0.726 nan 8.250 nan 0.000 0.428 444 K N 1.836 122.387 120.400 0.252 0.000 2.323 444 K HA 0.305 4.625 4.320 -0.000 0.000 0.259 444 K C -1.366 175.261 176.600 0.045 0.000 0.947 444 K CA -0.382 55.993 56.287 0.147 0.000 0.819 444 K CB 1.951 34.586 32.500 0.225 0.000 1.109 444 K HN 0.741 nan 8.250 nan 0.000 0.429 445 T N 2.550 117.089 114.554 -0.025 0.000 2.841 445 T HA 0.246 4.596 4.350 -0.000 0.000 0.285 445 T C -0.862 173.822 174.700 -0.027 0.000 0.991 445 T CA -0.531 61.581 62.100 0.021 0.000 0.966 445 T CB 1.635 70.538 68.868 0.059 0.000 0.962 445 T HN 0.471 nan 8.240 nan 0.000 0.438 446 T N 4.506 119.063 114.554 0.004 0.000 2.767 446 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 446 T C -0.167 174.561 174.700 0.046 0.000 0.963 446 T CA -0.476 61.629 62.100 0.009 0.000 1.019 446 T CB 0.200 69.076 68.868 0.013 0.000 0.923 446 T HN 0.311 nan 8.240 nan 0.000 0.468 447 L N 2.751 124.013 121.223 0.066 0.000 2.346 447 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 447 L C 0.259 177.175 176.870 0.077 0.000 1.007 447 L CA -0.883 54.007 54.840 0.083 0.000 0.818 447 L CB 2.026 44.162 42.059 0.129 0.000 1.284 447 L HN 0.583 nan 8.230 nan 0.000 0.424 448 E N 3.367 123.601 120.200 0.057 0.000 2.151 448 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 448 E C -1.294 175.350 176.600 0.073 0.000 0.936 448 E CA -0.615 55.828 56.400 0.072 0.000 0.777 448 E CB 1.384 31.114 29.700 0.050 0.000 1.108 448 E HN 0.474 nan 8.360 nan 0.000 0.401 449 I N 4.404 125.066 120.570 0.153 0.000 2.321 449 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 449 I C 0.005 176.289 176.117 0.279 0.000 0.998 449 I CA -0.618 60.790 61.300 0.180 0.000 1.227 449 I CB 1.098 39.303 38.000 0.341 0.000 1.368 449 I HN 0.513 nan 8.210 nan 0.000 0.466 450 H N 6.859 125.944 119.070 0.025 0.000 2.595 450 H HA 0.245 4.801 4.556 -0.000 0.000 0.313 450 H C -0.688 174.550 175.328 -0.150 0.000 1.023 450 H CA -0.814 55.227 56.048 -0.013 0.000 1.218 450 H CB 0.972 30.729 29.762 -0.009 0.000 1.403 450 H HN 0.534 nan 8.280 nan 0.000 0.477 451 N N 3.793 122.350 118.700 -0.239 0.000 2.415 451 N HA -0.037 4.703 4.740 -0.000 0.000 0.246 451 N C 0.845 176.165 175.510 -0.317 0.000 1.078 451 N CA -0.040 52.707 53.050 -0.505 0.000 0.942 451 N CB 1.290 39.049 38.487 -1.214 0.000 1.140 451 N HN 0.799 nan 8.380 nan 0.000 0.501 452 T N 0.087 114.439 114.554 -0.337 0.000 3.113 452 T HA 0.015 4.365 4.350 -0.000 0.000 0.256 452 T C 1.205 175.805 174.700 -0.167 0.000 1.131 452 T CA 0.506 62.403 62.100 -0.338 0.000 1.074 452 T CB 0.230 68.884 68.868 -0.357 0.000 0.944 452 T HN 0.589 nan 8.240 nan 0.000 0.516 453 E N 1.441 121.526 120.200 -0.192 0.000 2.075 453 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 453 E C 2.018 178.517 176.600 -0.168 0.000 0.969 453 E CA 0.519 56.773 56.400 -0.243 0.000 0.815 453 E CB 0.118 29.491 29.700 -0.545 0.000 0.776 453 E HN 0.607 nan 8.360 nan 0.000 0.457 454 E N 0.337 120.443 120.200 -0.156 0.000 2.427 454 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 454 E C -0.276 176.349 176.600 0.042 0.000 1.028 454 E CA 0.008 56.393 56.400 -0.025 0.000 0.864 454 E CB 0.116 29.862 29.700 0.077 0.000 0.813 454 E HN 0.144 nan 8.360 nan 0.000 0.514 455 R N 1.121 121.640 120.500 0.031 0.000 3.209 455 R HA -0.190 4.150 4.340 -0.000 0.000 0.252 455 R C -0.704 175.703 176.300 0.178 0.000 0.958 455 R CA 0.510 56.679 56.100 0.116 0.000 0.651 455 R CB -1.906 28.443 30.300 0.083 0.000 1.142 455 R HN 0.306 nan 8.270 nan 0.000 0.441 456 Q N -0.009 119.939 119.800 0.247 0.000 2.416 456 Q HA 0.525 4.865 4.340 -0.000 0.000 0.281 456 Q C -0.956 175.291 176.000 0.412 0.000 1.067 456 Q CA -1.031 54.966 55.803 0.322 0.000 0.809 456 Q CB 2.914 31.924 28.738 0.453 0.000 1.418 456 Q HN 0.074 nan 8.270 nan 0.000 0.411 457 K N 1.247 121.833 120.400 0.310 0.000 2.318 457 K HA 0.660 4.980 4.320 -0.000 0.000 0.249 457 K C -0.959 175.802 176.600 0.269 0.000 0.942 457 K CA -0.765 55.685 56.287 0.271 0.000 0.808 457 K CB 2.208 34.735 32.500 0.045 0.000 1.189 457 K HN 0.353 nan 8.250 nan 0.000 0.428 458 R N 1.407 122.078 120.500 0.284 0.000 2.698 458 R HA 0.258 4.598 4.340 -0.000 0.000 0.275 458 R C -1.008 175.378 176.300 0.144 0.000 1.001 458 R CA -0.962 55.235 56.100 0.163 0.000 0.896 458 R CB 2.296 32.654 30.300 0.097 0.000 1.218 458 R HN 0.513 nan 8.270 nan 0.000 0.462 459 Q N 1.193 121.047 119.800 0.091 0.000 2.241 459 Q HA 0.503 4.843 4.340 -0.000 0.000 0.254 459 Q C -0.890 175.165 176.000 0.091 0.000 0.917 459 Q CA -0.658 55.196 55.803 0.085 0.000 0.919 459 Q CB 2.451 31.223 28.738 0.057 0.000 1.237 459 Q HN 0.228 nan 8.270 nan 0.000 0.434 460 V N 1.761 121.744 119.914 0.116 0.000 2.656 460 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 460 V C -0.408 175.738 176.094 0.086 0.000 1.051 460 V CA -0.685 61.695 62.300 0.134 0.000 0.893 460 V CB 2.370 34.346 31.823 0.254 0.000 0.999 460 V HN 0.778 nan 8.190 nan 0.000 0.426 461 T N 3.934 118.502 114.554 0.023 0.000 2.795 461 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 461 T C -0.593 174.006 174.700 -0.169 0.000 0.980 461 T CA -0.182 61.835 62.100 -0.138 0.000 1.012 461 T CB 0.303 69.007 68.868 -0.273 0.000 0.936 461 T HN 0.687 nan 8.240 nan 0.000 0.457 462 H N 3.402 122.272 119.070 -0.334 0.000 2.511 462 H HA 0.414 4.970 4.556 -0.000 0.000 0.328 462 H C -1.592 173.512 175.328 -0.374 0.000 1.044 462 H CA -0.814 55.063 56.048 -0.285 0.000 1.212 462 H CB 0.348 29.899 29.762 -0.352 0.000 1.428 462 H HN 0.429 nan 8.280 nan 0.000 0.483 463 F N 3.302 123.076 119.950 -0.294 0.000 2.449 463 F HA 0.237 4.764 4.527 -0.000 0.000 0.342 463 F C 0.417 176.141 175.800 -0.127 0.000 1.127 463 F CA -0.604 57.377 58.000 -0.032 0.000 0.975 463 F CB 1.832 40.830 39.000 -0.003 0.000 1.146 463 F HN 0.473 nan 8.300 nan 0.000 0.444 464 Q N 4.288 124.214 119.800 0.209 0.000 2.348 464 Q HA 0.327 4.667 4.340 -0.000 0.000 0.265 464 Q C -1.326 174.732 176.000 0.098 0.000 0.998 464 Q CA -0.815 55.032 55.803 0.073 0.000 0.831 464 Q CB 1.068 29.861 28.738 0.093 0.000 1.251 464 Q HN 0.595 nan 8.270 nan 0.000 0.456 465 F N 4.737 124.483 119.950 -0.340 0.000 2.495 465 F HA 0.160 4.687 4.527 -0.000 0.000 0.365 465 F C -0.148 175.524 175.800 -0.213 0.000 1.090 465 F CA 0.140 57.782 58.000 -0.597 0.000 1.235 465 F CB 0.606 39.043 39.000 -0.939 0.000 1.119 465 F HN 0.684 nan 8.300 nan 0.000 0.562 466 L N 3.523 124.343 121.223 -0.672 0.000 2.638 466 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 466 L C 1.188 177.752 176.870 -0.510 0.000 1.099 466 L CA 0.255 54.843 54.840 -0.421 0.000 0.883 466 L CB 0.097 42.018 42.059 -0.231 0.000 1.136 466 L HN 0.515 nan 8.230 nan 0.000 0.492 467 S N -0.329 114.754 115.700 -1.027 0.000 2.583 467 S HA 0.092 4.562 4.470 -0.000 0.000 0.239 467 S C -0.156 174.291 174.600 -0.255 0.000 0.966 467 S CA -0.454 57.404 58.200 -0.569 0.000 0.973 467 S CB -0.102 62.827 63.200 -0.452 0.000 0.794 467 S HN 0.288 nan 8.310 nan 0.000 0.463 468 W N 5.516 126.673 121.300 -0.239 0.000 2.345 468 W HA 0.282 4.942 4.660 -0.000 0.000 0.308 468 W C -2.775 173.713 176.519 -0.051 0.000 1.273 468 W CA -2.451 54.909 57.345 0.025 0.000 1.243 468 W CB 0.576 30.108 29.460 0.119 0.000 1.260 468 W HN 0.103 nan 8.180 nan 0.000 0.509 469 P HA 0.022 nan 4.420 nan 0.000 0.274 469 P C 0.414 177.826 177.300 0.187 0.000 1.237 469 P CA 0.143 63.297 63.100 0.090 0.000 0.793 469 P CB 1.350 33.051 31.700 0.001 0.000 0.977 470 D N -0.325 120.123 120.400 0.080 0.000 2.149 470 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 470 D C 0.117 176.256 176.300 -0.270 0.000 0.990 470 D CA 1.831 55.776 54.000 -0.092 0.000 0.839 470 D CB -0.355 40.349 40.800 -0.161 0.000 0.948 470 D HN 0.441 nan 8.370 nan 0.000 0.460 471 Y N -0.795 119.560 120.300 0.091 0.000 2.393 471 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 471 Y C 1.281 177.226 175.900 0.076 0.000 0.988 471 Y CA -0.246 57.902 58.100 0.079 0.000 1.078 471 Y CB 2.039 40.529 38.460 0.051 0.000 1.203 471 Y HN 0.105 nan 8.280 nan 0.000 0.453 472 G N 0.799 109.739 108.800 0.233 0.000 2.553 472 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.242 472 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.242 472 G C -0.870 174.078 174.900 0.080 0.000 1.277 472 G CA -0.428 44.761 45.100 0.149 0.000 0.910 472 G HN 1.284 nan 8.290 nan 0.000 0.576 473 V N -2.877 116.970 119.914 -0.112 0.000 3.019 473 V HA 0.848 4.968 4.120 -0.000 0.000 0.317 473 V C -2.357 173.354 176.094 -0.639 0.000 1.094 473 V CA -2.030 59.937 62.300 -0.556 0.000 1.000 473 V CB 1.660 33.152 31.823 -0.552 0.000 1.060 473 V HN 0.770 nan 8.190 nan 0.000 0.443 474 P HA 0.125 nan 4.420 nan 0.000 0.264 474 P C 0.948 178.178 177.300 -0.117 0.000 1.183 474 P CA 0.640 63.447 63.100 -0.488 0.000 0.763 474 P CB 0.767 32.200 31.700 -0.445 0.000 0.807 475 S N 0.752 116.423 115.700 -0.049 0.000 2.447 475 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 475 S C 0.879 175.514 174.600 0.058 0.000 1.006 475 S CA 0.625 58.838 58.200 0.021 0.000 0.957 475 S CB -0.185 63.020 63.200 0.009 0.000 0.773 475 S HN 0.478 nan 8.310 nan 0.000 0.507 476 S N -0.754 114.986 115.700 0.066 0.000 2.541 476 S HA 0.720 5.190 4.470 -0.000 0.000 0.280 476 S C 0.258 174.935 174.600 0.129 0.000 1.112 476 S CA -0.247 57.998 58.200 0.074 0.000 0.925 476 S CB 1.616 64.841 63.200 0.041 0.000 1.067 476 S HN 0.393 nan 8.310 nan 0.000 0.479 477 A N 3.369 126.249 122.820 0.100 0.000 2.238 477 A HA 0.466 4.785 4.320 -0.000 0.000 0.208 477 A C 2.020 179.671 177.584 0.112 0.000 1.177 477 A CA 1.023 53.133 52.037 0.122 0.000 0.804 477 A CB -0.858 18.078 19.000 -0.105 0.000 0.823 477 A HN 1.198 nan 8.150 nan 0.000 0.482 478 A N 0.869 123.743 122.820 0.090 0.000 1.883 478 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 478 A C 2.534 180.191 177.584 0.122 0.000 1.186 478 A CA 2.416 54.505 52.037 0.086 0.000 0.624 478 A CB -0.959 18.068 19.000 0.044 0.000 0.822 478 A HN 0.961 nan 8.150 nan 0.000 0.444 479 S N -0.597 115.196 115.700 0.156 0.000 2.387 479 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 479 S C 1.846 176.746 174.600 0.501 0.000 1.026 479 S CA 1.291 59.646 58.200 0.258 0.000 0.972 479 S CB -0.612 62.735 63.200 0.245 0.000 0.814 479 S HN 0.392 nan 8.310 nan 0.000 0.477 480 L N 1.745 123.174 121.223 0.343 0.000 2.046 480 L HA 0.143 4.482 4.340 -0.000 0.000 0.208 480 L C 2.230 179.172 176.870 0.120 0.000 1.077 480 L CA 1.513 56.380 54.840 0.043 0.000 0.747 480 L CB -0.633 41.424 42.059 -0.003 0.000 0.896 480 L HN 0.360 nan 8.230 nan 0.000 0.432 481 I N -0.678 119.953 120.570 0.101 0.000 2.315 481 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 481 I C 2.125 178.289 176.117 0.080 0.000 1.117 481 I CA 1.535 62.851 61.300 0.028 0.000 1.404 481 I CB -0.409 37.600 38.000 0.015 0.000 1.071 481 I HN 0.341 nan 8.210 nan 0.000 0.419 482 D N 0.838 121.345 120.400 0.179 0.000 2.117 482 D HA -0.274 4.366 4.640 -0.000 0.000 0.197 482 D C 2.043 178.474 176.300 0.217 0.000 0.987 482 D CA 1.266 55.399 54.000 0.221 0.000 0.829 482 D CB -0.082 40.902 40.800 0.307 0.000 0.961 482 D HN 0.258 nan 8.370 nan 0.000 0.460 483 F N 0.496 120.518 119.950 0.119 0.000 2.134 483 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 483 F C 1.888 177.564 175.800 -0.207 0.000 1.097 483 F CA 0.918 58.839 58.000 -0.131 0.000 1.264 483 F CB -0.556 38.434 39.000 -0.016 0.000 1.001 483 F HN 0.076 nan 8.300 nan 0.000 0.479 484 L N 1.095 122.259 121.223 -0.100 0.000 2.042 484 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 484 L C 2.416 179.117 176.870 -0.283 0.000 1.076 484 L CA 1.848 56.548 54.840 -0.234 0.000 0.749 484 L CB -0.789 41.093 42.059 -0.296 0.000 0.893 484 L HN 0.093 nan 8.230 nan 0.000 0.432 485 R N -1.293 119.092 120.500 -0.192 0.000 2.092 485 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 485 R C 2.150 178.319 176.300 -0.218 0.000 1.119 485 R CA 1.394 57.402 56.100 -0.154 0.000 0.970 485 R CB -0.604 29.662 30.300 -0.058 0.000 0.864 485 R HN 0.315 nan 8.270 nan 0.000 0.440 486 V N 0.599 120.318 119.914 -0.325 0.000 2.287 486 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 486 V C 2.348 178.065 176.094 -0.628 0.000 1.053 486 V CA 1.716 63.746 62.300 -0.450 0.000 1.027 486 V CB -0.358 31.051 31.823 -0.689 0.000 0.646 486 V HN 0.127 nan 8.190 nan 0.000 0.447 487 V N -0.222 119.159 119.914 -0.888 0.000 2.295 487 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 487 V C 2.589 178.509 176.094 -0.290 0.000 1.049 487 V CA 2.237 64.087 62.300 -0.749 0.000 1.024 487 V CB -0.790 30.628 31.823 -0.675 0.000 0.648 487 V HN 0.470 nan 8.190 nan 0.000 0.447 488 R N 0.218 120.584 120.500 -0.223 0.000 2.083 488 R HA -0.198 4.141 4.340 -0.000 0.000 0.237 488 R C 2.168 178.418 176.300 -0.083 0.000 1.137 488 R CA 2.195 58.225 56.100 -0.117 0.000 0.951 488 R CB -0.563 29.668 30.300 -0.115 0.000 0.851 488 R HN 0.661 nan 8.270 nan 0.000 0.434 489 N N -0.021 118.622 118.700 -0.096 0.000 2.120 489 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 489 N C 1.893 177.399 175.510 -0.005 0.000 1.024 489 N CA 0.872 53.895 53.050 -0.043 0.000 0.852 489 N CB -0.055 38.411 38.487 -0.036 0.000 1.003 489 N HN 0.123 nan 8.380 nan 0.000 0.424 490 Q N 1.529 121.333 119.800 0.007 0.000 2.079 490 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 490 Q C 1.967 178.015 176.000 0.079 0.000 0.974 490 Q CA 1.464 57.329 55.803 0.104 0.000 0.840 490 Q CB -0.242 28.676 28.738 0.300 0.000 0.898 490 Q HN 0.267 nan 8.270 nan 0.000 0.430 491 Q N -0.404 119.425 119.800 0.048 0.000 2.061 491 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 491 Q C 2.136 178.143 176.000 0.013 0.000 0.984 491 Q CA 2.350 58.172 55.803 0.032 0.000 0.846 491 Q CB -0.931 27.816 28.738 0.015 0.000 0.902 491 Q HN 0.375 nan 8.270 nan 0.000 0.421 492 S N -0.731 114.969 115.700 0.001 0.000 2.359 492 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 492 S C 1.843 176.447 174.600 0.006 0.000 1.035 492 S CA 1.314 59.512 58.200 -0.004 0.000 1.018 492 S CB -0.521 62.673 63.200 -0.009 0.000 0.876 492 S HN 0.537 nan 8.310 nan 0.000 0.448 493 L N 0.949 122.183 121.223 0.017 0.000 2.017 493 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 493 L C 2.599 179.483 176.870 0.023 0.000 1.073 493 L CA 1.699 56.553 54.840 0.023 0.000 0.745 493 L CB -0.765 41.316 42.059 0.037 0.000 0.894 493 L HN 0.405 nan 8.230 nan 0.000 0.432 494 A N -0.730 122.108 122.820 0.030 0.000 1.902 494 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 494 A C 2.204 179.794 177.584 0.009 0.000 1.181 494 A CA 1.914 53.965 52.037 0.025 0.000 0.623 494 A CB -1.034 17.988 19.000 0.036 0.000 0.818 494 A HN 0.345 nan 8.150 nan 0.000 0.443 495 V N 0.935 120.850 119.914 0.003 0.000 2.343 495 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 495 V C 3.035 179.123 176.094 -0.009 0.000 1.051 495 V CA 2.387 64.682 62.300 -0.009 0.000 1.036 495 V CB -0.866 30.947 31.823 -0.016 0.000 0.654 495 V HN 0.843 nan 8.190 nan 0.000 0.451 496 S N 0.792 116.490 115.700 -0.004 0.000 2.399 496 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 496 S C 1.672 176.271 174.600 -0.001 0.000 1.022 496 S CA 1.709 59.907 58.200 -0.003 0.000 0.983 496 S CB -0.537 62.663 63.200 0.000 0.000 0.803 496 S HN 0.622 nan 8.310 nan 0.000 0.480 497 N N 1.745 120.446 118.700 0.003 0.000 2.422 497 N HA 0.147 4.887 4.740 -0.000 0.000 0.181 497 N C 1.691 177.200 175.510 -0.001 0.000 1.080 497 N CA 1.127 54.179 53.050 0.004 0.000 0.893 497 N CB -0.353 38.141 38.487 0.011 0.000 0.973 497 N HN 0.831 nan 8.380 nan 0.000 0.456 498 M N -0.992 118.603 119.600 -0.007 0.000 2.419 498 M HA 0.186 4.666 4.480 -0.000 0.000 0.264 498 M C 0.673 176.961 176.300 -0.019 0.000 1.082 498 M CA 0.834 56.124 55.300 -0.017 0.000 1.119 498 M CB -0.070 32.513 32.600 -0.028 0.000 1.398 498 M HN -0.060 nan 8.290 nan 0.000 0.453 499 G N 1.377 110.168 108.800 -0.016 0.000 2.755 499 G HA2 0.046 4.005 3.960 -0.000 0.000 0.686 499 G HA3 0.046 4.005 3.960 -0.000 0.000 0.686 499 G C -0.141 174.746 174.900 -0.021 0.000 1.427 499 G CA -0.394 44.697 45.100 -0.015 0.000 0.873 499 G HN 1.058 nan 8.290 nan 0.000 0.580 509 P HA 0.169 nan 4.420 nan 0.000 0.269 509 P C -2.538 174.751 177.300 -0.019 0.000 1.215 509 P CA -0.980 62.103 63.100 -0.028 0.000 0.780 509 P CB -0.171 31.509 31.700 -0.032 0.000 0.898 510 P HA 0.183 nan 4.420 nan 0.000 0.274 510 P C -0.370 176.949 177.300 0.032 0.000 1.237 510 P CA 0.042 63.156 63.100 0.022 0.000 0.793 510 P CB 0.648 32.411 31.700 0.106 0.000 0.977 511 I N 1.263 121.872 120.570 0.065 0.000 2.371 511 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 511 I C 0.416 176.618 176.117 0.141 0.000 1.028 511 I CA -0.828 60.544 61.300 0.119 0.000 1.345 511 I CB 1.084 39.204 38.000 0.200 0.000 1.407 511 I HN -0.004 nan 8.210 nan 0.000 0.501 512 V N 7.787 127.745 119.914 0.074 0.000 2.488 512 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 512 V C 0.122 176.255 176.094 0.064 0.000 1.046 512 V CA -0.287 62.047 62.300 0.057 0.000 0.986 512 V CB 1.353 33.176 31.823 -0.000 0.000 0.989 512 V HN 0.401 nan 8.190 nan 0.000 0.475 513 V N 5.817 125.762 119.914 0.051 0.000 2.531 513 V HA 0.568 4.688 4.120 -0.000 0.000 0.301 513 V C -0.536 175.564 176.094 0.010 0.000 1.034 513 V CA -0.704 61.553 62.300 -0.070 0.000 0.865 513 V CB 1.667 33.415 31.823 -0.125 0.000 0.995 513 V HN 1.151 nan 8.190 nan 0.000 0.424 514 H N 2.116 121.133 119.070 -0.088 0.000 2.865 514 H HA 0.918 5.474 4.556 -0.000 0.000 0.372 514 H C -0.292 174.983 175.328 -0.087 0.000 1.173 514 H CA -0.606 55.405 56.048 -0.062 0.000 1.147 514 H CB 1.783 31.527 29.762 -0.031 0.000 1.805 514 H HN 0.860 nan 8.280 nan 0.000 0.553 515 C N 0.266 119.617 119.300 0.084 0.000 3.295 515 C HA 0.615 5.075 4.460 -0.000 0.000 0.370 515 C C 1.962 177.022 174.990 0.116 0.000 1.974 515 C CA 0.001 59.025 59.018 0.011 0.000 1.282 515 C CB 1.072 28.723 27.740 -0.148 0.000 2.380 515 C HN 1.077 nan 8.230 nan 0.000 0.443 516 S N 1.612 117.362 115.700 0.083 0.000 2.359 516 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 516 S C 1.579 176.358 174.600 0.298 0.000 1.038 516 S CA 2.048 60.365 58.200 0.196 0.000 1.051 516 S CB -1.024 62.289 63.200 0.188 0.000 0.944 516 S HN 1.864 nan 8.310 nan 0.000 0.433 517 A N -0.076 122.876 122.820 0.220 0.000 2.390 517 A HA 0.633 4.953 4.320 -0.000 0.000 0.232 517 A C 1.611 179.285 177.584 0.150 0.000 1.233 517 A CA 0.518 52.711 52.037 0.259 0.000 0.907 517 A CB -0.539 18.513 19.000 0.087 0.000 0.967 517 A HN 1.711 nan 8.150 nan 0.000 0.512 518 G N 0.169 109.026 108.800 0.096 0.000 2.147 518 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 518 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 518 G C 0.697 175.637 174.900 0.066 0.000 1.005 518 G CA 0.874 46.018 45.100 0.073 0.000 0.713 518 G HN 1.282 nan 8.290 nan 0.000 0.515 519 I N -4.469 116.133 120.570 0.054 0.000 4.197 519 I HA 0.498 4.668 4.170 -0.000 0.000 0.307 519 I C 1.898 178.039 176.117 0.039 0.000 1.236 519 I CA 0.862 62.208 61.300 0.077 0.000 1.321 519 I CB -0.254 37.834 38.000 0.146 0.000 1.309 519 I HN 0.060 nan 8.210 nan 0.000 0.450 520 G N 1.699 110.484 108.800 -0.025 0.000 2.670 520 G HA2 0.061 4.021 3.960 -0.000 0.000 0.219 520 G HA3 0.061 4.021 3.960 -0.000 0.000 0.219 520 G C 1.600 176.429 174.900 -0.118 0.000 1.342 520 G CA 0.232 45.299 45.100 -0.056 0.000 0.902 520 G HN 0.154 nan 8.290 nan 0.000 0.553 521 R N -0.092 120.216 120.500 -0.320 0.000 2.096 521 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 521 R C 2.795 178.978 176.300 -0.195 0.000 1.127 521 R CA 1.647 57.438 56.100 -0.516 0.000 0.968 521 R CB -0.770 28.963 30.300 -0.945 0.000 0.861 521 R HN 0.286 nan 8.270 nan 0.000 0.440 522 T N 0.150 114.619 114.554 -0.141 0.000 2.684 522 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 522 T C 1.933 176.630 174.700 -0.004 0.000 1.036 522 T CA 1.665 63.726 62.100 -0.066 0.000 1.148 522 T CB -0.543 68.299 68.868 -0.044 0.000 0.863 522 T HN 0.566 nan 8.240 nan 0.000 0.436 523 G N 0.734 109.539 108.800 0.009 0.000 2.422 523 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 523 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 523 G C 1.713 176.645 174.900 0.053 0.000 1.146 523 G CA 1.423 46.543 45.100 0.033 0.000 0.769 523 G HN 0.458 nan 8.290 nan 0.000 0.547 524 T N 0.682 115.297 114.554 0.103 0.000 2.737 524 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 524 T C 1.922 176.715 174.700 0.154 0.000 1.038 524 T CA 1.049 63.261 62.100 0.187 0.000 1.144 524 T CB -0.324 68.755 68.868 0.352 0.000 0.866 524 T HN 0.253 nan 8.240 nan 0.000 0.434 525 F N 1.471 121.420 119.950 -0.001 0.000 2.065 525 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 525 F C 2.416 178.104 175.800 -0.187 0.000 1.112 525 F CA 1.157 59.114 58.000 -0.071 0.000 1.212 525 F CB -0.636 38.305 39.000 -0.099 0.000 0.975 525 F HN 0.166 nan 8.300 nan 0.000 0.476 526 C N -0.460 118.749 119.300 -0.152 0.000 2.457 526 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 526 C C 3.002 177.784 174.990 -0.346 0.000 1.309 526 C CA 1.317 60.039 59.018 -0.493 0.000 1.735 526 C CB -1.294 26.064 27.740 -0.636 0.000 1.992 526 C HN 0.561 nan 8.230 nan 0.000 0.493 527 S N 0.926 116.503 115.700 -0.205 0.000 2.368 527 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 527 S C 1.731 176.191 174.600 -0.232 0.000 1.030 527 S CA 1.136 59.231 58.200 -0.175 0.000 0.999 527 S CB -0.409 62.745 63.200 -0.076 0.000 0.844 527 S HN 0.479 nan 8.310 nan 0.000 0.459 528 L N 2.099 123.175 121.223 -0.245 0.000 2.046 528 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 528 L C 1.966 178.611 176.870 -0.375 0.000 1.077 528 L CA 1.745 56.402 54.840 -0.305 0.000 0.747 528 L CB -0.797 41.102 42.059 -0.266 0.000 0.896 528 L HN 0.168 nan 8.230 nan 0.000 0.432 529 D N -0.581 119.561 120.400 -0.430 0.000 2.104 529 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 529 D C 2.214 178.359 176.300 -0.259 0.000 0.994 529 D CA 1.689 55.460 54.000 -0.381 0.000 0.830 529 D CB -0.095 40.473 40.800 -0.387 0.000 0.959 529 D HN 0.421 nan 8.370 nan 0.000 0.452 530 I N -0.197 120.241 120.570 -0.219 0.000 2.179 530 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 530 I C 2.621 178.568 176.117 -0.282 0.000 1.088 530 I CA 0.752 61.935 61.300 -0.194 0.000 1.357 530 I CB -0.216 37.620 38.000 -0.272 0.000 1.051 530 I HN 0.189 nan 8.210 nan 0.000 0.409 531 C N 0.499 119.624 119.300 -0.293 0.000 2.446 531 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 531 C C 2.711 177.482 174.990 -0.365 0.000 1.275 531 C CA 0.521 59.353 59.018 -0.309 0.000 1.727 531 C CB -0.970 26.592 27.740 -0.298 0.000 2.010 531 C HN 0.449 nan 8.230 nan 0.000 0.486 532 L N 1.028 122.009 121.223 -0.403 0.000 2.141 532 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 532 L C 2.858 179.501 176.870 -0.379 0.000 1.094 532 L CA 1.376 55.938 54.840 -0.464 0.000 0.763 532 L CB -0.747 40.965 42.059 -0.578 0.000 0.908 532 L HN 0.334 nan 8.230 nan 0.000 0.437 533 A N -0.353 122.246 122.820 -0.370 0.000 1.877 533 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 533 A C 2.283 179.514 177.584 -0.589 0.000 1.186 533 A CA 1.834 53.653 52.037 -0.363 0.000 0.620 533 A CB -0.532 18.318 19.000 -0.251 0.000 0.822 533 A HN 0.469 nan 8.150 nan 0.000 0.443 534 Q N -1.083 118.188 119.800 -0.881 0.000 2.119 534 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 534 Q C 1.954 177.721 176.000 -0.389 0.000 0.972 534 Q CA 1.424 56.668 55.803 -0.931 0.000 0.847 534 Q CB -0.179 28.093 28.738 -0.777 0.000 0.903 534 Q HN 0.533 nan 8.270 nan 0.000 0.433 535 L N 1.082 122.123 121.223 -0.303 0.000 2.093 535 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 535 L C 1.668 178.476 176.870 -0.103 0.000 1.085 535 L CA 1.818 56.561 54.840 -0.162 0.000 0.755 535 L CB -0.232 41.741 42.059 -0.144 0.000 0.904 535 L HN 0.199 nan 8.230 nan 0.000 0.435 536 E N -0.653 119.467 120.200 -0.133 0.000 2.047 536 E HA -0.262 4.087 4.350 -0.000 0.000 0.191 536 E C 2.055 178.627 176.600 -0.047 0.000 0.987 536 E CA 1.454 57.816 56.400 -0.064 0.000 0.799 536 E CB -0.113 29.544 29.700 -0.072 0.000 0.752 536 E HN 0.624 nan 8.360 nan 0.000 0.449 537 E N 0.230 120.388 120.200 -0.069 0.000 2.072 537 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 537 E C 1.536 178.140 176.600 0.006 0.000 0.982 537 E CA 0.800 57.199 56.400 -0.002 0.000 0.803 537 E CB 0.296 30.045 29.700 0.081 0.000 0.755 537 E HN 0.190 nan 8.360 nan 0.000 0.453 538 L N -1.554 119.657 121.223 -0.019 0.000 3.086 538 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 538 L C 1.077 177.939 176.870 -0.013 0.000 1.184 538 L CA 0.205 55.044 54.840 -0.001 0.000 1.002 538 L CB 1.200 43.273 42.059 0.023 0.000 1.383 538 L HN 0.320 nan 8.230 nan 0.000 0.582 539 G N 1.884 110.666 108.800 -0.029 0.000 2.179 539 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 539 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 539 G C 0.275 175.160 174.900 -0.026 0.000 1.010 539 G CA 0.700 45.788 45.100 -0.020 0.000 0.736 539 G HN 0.443 nan 8.290 nan 0.000 0.513 540 T N -2.421 112.105 114.554 -0.047 0.000 2.883 540 T HA 0.907 5.257 4.350 -0.000 0.000 0.296 540 T C -0.395 174.254 174.700 -0.086 0.000 1.117 540 T CA -0.221 61.852 62.100 -0.044 0.000 1.006 540 T CB 2.885 71.743 68.868 -0.017 0.000 1.191 540 T HN 1.744 nan 8.240 nan 0.000 0.508 541 L N -1.472 119.705 121.223 -0.077 0.000 2.892 541 L HA 0.857 5.197 4.340 -0.000 0.000 0.269 541 L C -1.848 174.975 176.870 -0.079 0.000 1.058 541 L CA -1.042 53.733 54.840 -0.108 0.000 0.923 541 L CB 2.111 44.072 42.059 -0.165 0.000 1.518 541 L HN 0.773 nan 8.230 nan 0.000 0.402 542 N N 0.018 118.669 118.700 -0.082 0.000 2.699 542 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 542 N C -0.024 175.441 175.510 -0.076 0.000 1.216 542 N CA -0.249 52.768 53.050 -0.054 0.000 0.844 542 N CB 2.242 40.758 38.487 0.048 0.000 1.462 542 N HN 0.619 nan 8.380 nan 0.000 0.555 543 V N 3.192 122.969 119.914 -0.227 0.000 2.307 543 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 543 V C 2.031 178.117 176.094 -0.013 0.000 1.045 543 V CA 1.609 63.715 62.300 -0.325 0.000 1.024 543 V CB -0.828 30.407 31.823 -0.979 0.000 0.651 543 V HN 0.655 nan 8.190 nan 0.000 0.449 544 F N 0.991 120.968 119.950 0.046 0.000 2.091 544 F HA -0.270 4.256 4.527 -0.000 0.000 0.299 544 F C 2.585 178.489 175.800 0.174 0.000 1.103 544 F CA 2.200 60.355 58.000 0.258 0.000 1.228 544 F CB -0.322 38.845 39.000 0.278 0.000 0.984 544 F HN 0.134 nan 8.300 nan 0.000 0.477 545 Q N -0.532 119.380 119.800 0.187 0.000 2.050 545 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 545 Q C 2.171 178.198 176.000 0.045 0.000 0.980 545 Q CA 2.276 58.131 55.803 0.087 0.000 0.840 545 Q CB -0.589 28.252 28.738 0.171 0.000 0.898 545 Q HN 0.411 nan 8.270 nan 0.000 0.424 546 T N 0.612 115.218 114.554 0.087 0.000 2.684 546 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 546 T C 2.020 176.808 174.700 0.146 0.000 1.036 546 T CA 1.422 63.613 62.100 0.151 0.000 1.148 546 T CB -0.224 68.653 68.868 0.015 0.000 0.863 546 T HN 0.050 nan 8.240 nan 0.000 0.436 547 V N 1.225 121.182 119.914 0.071 0.000 2.379 547 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 547 V C 2.704 178.797 176.094 -0.001 0.000 1.044 547 V CA 1.654 64.012 62.300 0.095 0.000 1.036 547 V CB -0.748 31.226 31.823 0.253 0.000 0.664 547 V HN 0.420 nan 8.190 nan 0.000 0.453 548 S N -0.248 115.352 115.700 -0.166 0.000 2.370 548 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 548 S C 2.117 176.652 174.600 -0.109 0.000 1.033 548 S CA 1.694 59.752 58.200 -0.236 0.000 1.011 548 S CB -0.307 62.598 63.200 -0.491 0.000 0.852 548 S HN 0.532 nan 8.310 nan 0.000 0.457 549 R N 0.576 121.036 120.500 -0.067 0.000 2.075 549 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 549 R C 2.505 178.784 176.300 -0.034 0.000 1.126 549 R CA 1.422 57.467 56.100 -0.092 0.000 0.963 549 R CB -0.345 29.833 30.300 -0.203 0.000 0.858 549 R HN 0.392 nan 8.270 nan 0.000 0.435 550 M N 0.668 120.338 119.600 0.116 0.000 2.159 550 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 550 M C 1.722 178.058 176.300 0.060 0.000 1.063 550 M CA 1.693 57.091 55.300 0.162 0.000 1.110 550 M CB 0.075 32.782 32.600 0.178 0.000 1.374 550 M HN -0.011 nan 8.290 nan 0.000 0.411 551 R N -0.484 120.026 120.500 0.016 0.000 2.285 551 R HA -0.073 4.267 4.340 -0.000 0.000 0.213 551 R C 1.899 178.156 176.300 -0.073 0.000 1.068 551 R CA 1.575 57.657 56.100 -0.030 0.000 1.004 551 R CB -0.535 29.743 30.300 -0.037 0.000 0.873 551 R HN 0.577 nan 8.270 nan 0.000 0.467 552 T N -2.867 111.651 114.554 -0.061 0.000 3.113 552 T HA 0.022 4.372 4.350 -0.000 0.000 0.256 552 T C 1.526 176.187 174.700 -0.065 0.000 1.131 552 T CA 0.523 62.577 62.100 -0.077 0.000 1.074 552 T CB 0.272 69.095 68.868 -0.075 0.000 0.944 552 T HN 0.233 nan 8.240 nan 0.000 0.516 553 Q N -0.100 119.684 119.800 -0.027 0.000 2.619 553 Q HA 0.325 4.665 4.340 -0.000 0.000 0.230 553 Q C 0.780 176.792 176.000 0.020 0.000 0.871 553 Q CA -0.131 55.679 55.803 0.011 0.000 0.934 553 Q CB 0.611 29.387 28.738 0.063 0.000 1.183 553 Q HN 0.201 nan 8.270 nan 0.000 0.631 554 R N 1.635 122.153 120.500 0.031 0.000 2.278 554 R HA 0.432 4.772 4.340 -0.000 0.000 0.322 554 R C -1.174 175.110 176.300 -0.026 0.000 1.058 554 R CA -0.150 55.968 56.100 0.029 0.000 0.991 554 R CB 0.482 30.820 30.300 0.062 0.000 1.140 554 R HN 0.187 nan 8.270 nan 0.000 0.518 555 A N 3.269 126.014 122.820 -0.124 0.000 2.561 555 A HA 0.232 4.552 4.320 -0.000 0.000 0.234 555 A C -0.091 177.250 177.584 -0.405 0.000 1.055 555 A CA 0.450 52.215 52.037 -0.453 0.000 0.756 555 A CB -0.516 18.042 19.000 -0.737 0.000 0.986 555 A HN 0.889 nan 8.150 nan 0.000 0.505 556 F N -0.155 119.851 119.950 0.093 0.000 2.794 556 F HA -0.215 4.312 4.527 -0.000 0.000 0.335 556 F C 0.999 176.846 175.800 0.078 0.000 0.653 556 F CA 0.520 58.558 58.000 0.062 0.000 1.266 556 F CB -2.609 36.407 39.000 0.027 0.000 1.666 556 F HN 0.402 nan 8.300 nan 0.000 0.314 557 S N 2.842 118.644 115.700 0.169 0.000 2.558 557 S HA 0.382 4.852 4.470 -0.000 0.000 0.293 557 S C 0.481 175.199 174.600 0.196 0.000 1.292 557 S CA 0.384 58.672 58.200 0.148 0.000 1.063 557 S CB 0.350 63.611 63.200 0.102 0.000 0.831 557 S HN 0.335 nan 8.310 nan 0.000 0.499 558 I N 1.817 122.495 120.570 0.181 0.000 7.754 558 I HA -0.166 4.004 4.170 -0.000 0.000 0.126 558 I C 0.831 177.090 176.117 0.237 0.000 1.845 558 I CA 0.363 61.789 61.300 0.210 0.000 2.038 558 I CB -1.510 36.684 38.000 0.325 0.000 3.707 558 I HN 0.869 nan 8.210 nan 0.000 0.169 559 Q N 2.787 122.647 119.800 0.099 0.000 2.339 559 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 559 Q C 0.821 176.837 176.000 0.026 0.000 0.925 559 Q CA 1.534 57.392 55.803 0.090 0.000 0.898 559 Q CB 0.681 29.423 28.738 0.007 0.000 1.013 559 Q HN 0.860 nan 8.270 nan 0.000 0.504 560 T N -4.064 110.369 114.554 -0.203 0.000 2.896 560 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 560 T C -2.455 171.769 174.700 -0.793 0.000 1.108 560 T CA -1.922 59.984 62.100 -0.325 0.000 1.004 560 T CB 1.762 70.545 68.868 -0.142 0.000 1.159 560 T HN -0.220 nan 8.240 nan 0.000 0.499 561 P HA -0.056 nan 4.420 nan 0.000 0.218 561 P C 0.853 177.851 177.300 -0.504 0.000 1.149 561 P CA 1.169 63.798 63.100 -0.784 0.000 0.817 561 P CB 0.121 31.240 31.700 -0.968 0.000 0.785 562 E N 0.273 120.274 120.200 -0.331 0.000 2.153 562 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 562 E C 2.281 179.002 176.600 0.202 0.000 0.988 562 E CA 1.089 57.544 56.400 0.092 0.000 0.811 562 E CB -0.912 28.875 29.700 0.144 0.000 0.746 562 E HN 0.397 nan 8.360 nan 0.000 0.466 563 Q N -0.780 119.070 119.800 0.085 0.000 2.119 563 Q HA -0.151 4.188 4.340 -0.000 0.000 0.201 563 Q C 1.772 177.935 176.000 0.271 0.000 0.972 563 Q CA 1.182 57.099 55.803 0.191 0.000 0.847 563 Q CB -0.197 28.612 28.738 0.119 0.000 0.903 563 Q HN 0.341 nan 8.270 nan 0.000 0.433 564 Y N -0.196 120.115 120.300 0.018 0.000 2.145 564 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 564 Y C 2.116 178.253 175.900 0.396 0.000 1.145 564 Y CA 1.602 59.801 58.100 0.164 0.000 1.148 564 Y CB -0.418 38.101 38.460 0.098 0.000 0.981 564 Y HN 0.151 nan 8.280 nan 0.000 0.507 565 Y N -0.288 120.207 120.300 0.325 0.000 2.165 565 Y HA -0.311 4.238 4.550 -0.000 0.000 0.286 565 Y C 2.311 178.364 175.900 0.254 0.000 1.155 565 Y CA 1.661 59.959 58.100 0.331 0.000 1.164 565 Y CB -1.248 37.489 38.460 0.462 0.000 0.978 565 Y HN 0.256 nan 8.280 nan 0.000 0.513 566 F N -0.074 119.928 119.950 0.087 0.000 2.120 566 F HA -0.317 4.210 4.527 -0.000 0.000 0.300 566 F C 2.362 178.108 175.800 -0.090 0.000 1.095 566 F CA 1.805 59.774 58.000 -0.053 0.000 1.249 566 F CB -0.952 38.049 39.000 0.003 0.000 0.995 566 F HN 0.154 nan 8.300 nan 0.000 0.480 567 C N -0.429 118.838 119.300 -0.054 0.000 2.413 567 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 567 C C 2.534 177.306 174.990 -0.364 0.000 1.236 567 C CA 1.123 59.986 59.018 -0.258 0.000 1.735 567 C CB -1.618 25.980 27.740 -0.237 0.000 2.031 567 C HN 0.554 nan 8.230 nan 0.000 0.474 568 Y N 1.423 121.541 120.300 -0.303 0.000 2.114 568 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 568 Y C 2.602 178.316 175.900 -0.309 0.000 1.143 568 Y CA 1.553 59.499 58.100 -0.256 0.000 1.135 568 Y CB -0.368 38.000 38.460 -0.153 0.000 0.980 568 Y HN 0.200 nan 8.280 nan 0.000 0.499 569 K N -0.094 120.140 120.400 -0.277 0.000 2.097 569 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 569 K C 2.308 178.701 176.600 -0.345 0.000 1.049 569 K CA 1.104 57.182 56.287 -0.349 0.000 0.933 569 K CB -0.867 31.336 32.500 -0.496 0.000 0.717 569 K HN 0.325 nan 8.250 nan 0.000 0.442 570 A N 1.530 124.013 122.820 -0.562 0.000 1.908 570 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 570 A C 2.300 179.720 177.584 -0.274 0.000 1.181 570 A CA 1.404 53.107 52.037 -0.556 0.000 0.627 570 A CB -0.619 17.819 19.000 -0.936 0.000 0.818 570 A HN 0.211 nan 8.150 nan 0.000 0.445 571 I N -0.505 119.912 120.570 -0.256 0.000 2.252 571 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 571 I C 2.310 178.424 176.117 -0.005 0.000 1.102 571 I CA 1.038 62.257 61.300 -0.136 0.000 1.385 571 I CB -0.277 37.612 38.000 -0.185 0.000 1.064 571 I HN 0.275 nan 8.210 nan 0.000 0.414 572 L N 0.209 121.405 121.223 -0.045 0.000 2.141 572 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 572 L C 2.582 179.440 176.870 -0.021 0.000 1.094 572 L CA 1.245 56.075 54.840 -0.016 0.000 0.763 572 L CB -0.513 41.533 42.059 -0.022 0.000 0.908 572 L HN 0.310 nan 8.230 nan 0.000 0.437 573 E N 0.271 120.444 120.200 -0.045 0.000 2.047 573 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 573 E C 2.171 178.769 176.600 -0.003 0.000 0.987 573 E CA 1.193 57.571 56.400 -0.038 0.000 0.799 573 E CB -0.118 29.544 29.700 -0.063 0.000 0.752 573 E HN 0.364 nan 8.360 nan 0.000 0.449 574 F N 1.428 121.306 119.950 -0.119 0.000 2.091 574 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 574 F C 2.102 177.853 175.800 -0.081 0.000 1.103 574 F CA 1.968 59.908 58.000 -0.101 0.000 1.228 574 F CB -0.605 38.320 39.000 -0.125 0.000 0.984 574 F HN 0.097 nan 8.300 nan 0.000 0.477 575 A N -0.040 122.762 122.820 -0.030 0.000 1.883 575 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 575 A C 2.076 179.555 177.584 -0.176 0.000 1.186 575 A CA 2.023 53.987 52.037 -0.122 0.000 0.624 575 A CB -1.124 17.875 19.000 -0.000 0.000 0.822 575 A HN 0.536 nan 8.150 nan 0.000 0.444 576 E N 0.304 120.434 120.200 -0.116 0.000 2.058 576 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 576 E C 1.987 178.502 176.600 -0.141 0.000 0.997 576 E CA 2.063 58.401 56.400 -0.103 0.000 0.801 576 E CB -0.317 29.343 29.700 -0.067 0.000 0.746 576 E HN 0.608 nan 8.360 nan 0.000 0.450 577 K N -0.050 120.245 120.400 -0.176 0.000 2.103 577 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 577 K C 1.312 177.764 176.600 -0.246 0.000 1.048 577 K CA 1.518 57.695 56.287 -0.184 0.000 0.930 577 K CB 0.011 32.410 32.500 -0.168 0.000 0.716 577 K HN 0.060 nan 8.250 nan 0.000 0.444 578 E N -0.420 119.548 120.200 -0.386 0.000 2.494 578 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 578 E C 0.726 177.199 176.600 -0.213 0.000 1.074 578 E CA 0.739 56.920 56.400 -0.365 0.000 0.867 578 E CB 0.414 29.751 29.700 -0.605 0.000 0.924 578 E HN 0.583 nan 8.360 nan 0.000 0.502 579 G N 1.733 110.435 108.800 -0.162 0.000 2.176 579 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 579 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 579 G C 0.781 175.627 174.900 -0.089 0.000 1.024 579 G CA 0.715 45.752 45.100 -0.106 0.000 0.755 579 G HN 0.308 nan 8.290 nan 0.000 0.507 580 M N -0.720 118.820 119.600 -0.100 0.000 2.428 580 M HA 0.271 4.750 4.480 -0.000 0.000 0.239 580 M C 0.363 176.635 176.300 -0.045 0.000 1.121 580 M CA 0.512 55.771 55.300 -0.068 0.000 1.019 580 M CB 0.855 33.413 32.600 -0.070 0.000 1.485 580 M HN 0.037 nan 8.290 nan 0.000 0.484 581 V N 0.191 120.077 119.914 -0.047 0.000 2.448 581 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 581 V C -0.227 175.851 176.094 -0.026 0.000 1.025 581 V CA -0.606 61.675 62.300 -0.031 0.000 0.859 581 V CB 1.811 33.615 31.823 -0.031 0.000 0.988 581 V HN 0.056 nan 8.190 nan 0.000 0.431 582 S N 3.179 118.869 115.700 -0.017 0.000 2.475 582 S HA 0.833 5.303 4.470 -0.000 0.000 0.298 582 S C 0.182 174.777 174.600 -0.009 0.000 1.119 582 S CA -0.339 57.852 58.200 -0.013 0.000 1.085 582 S CB 1.756 64.950 63.200 -0.010 0.000 1.028 582 S HN 1.024 nan 8.310 nan 0.000 0.489 583 A N 1.909 124.723 122.820 -0.009 0.000 2.269 583 A HA 0.816 5.135 4.320 -0.000 0.000 0.327 583 A C 0.384 177.966 177.584 -0.004 0.000 1.112 583 A CA -0.440 51.593 52.037 -0.006 0.000 0.865 583 A CB -0.316 18.680 19.000 -0.007 0.000 1.227 583 A HN 1.081 nan 8.150 nan 0.000 0.498 584 H N 0.000 119.069 119.070 -0.002 0.000 2.539 584 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 584 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 584 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 584 H HN 0.000 nan 8.280 nan 0.000 0.496