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 3l1c_1_B DATA FIRST_RESID 292 DATA SEQUENCE MHAALSTEVV HLRQRTEELL RCNEQQAAEL ETCKEQLFQS NMERKELHNT DATA SEQUENCE VMDLRGNIRV FCRIRPPLES EENRMCCTWT YHDESTVELQ SIDAQAKSKM DATA SEQUENCE GQQIFSFDQV FHPLSSQSDI FEMVSPLIQS ALDGYNICIF AYGQSGSGKT DATA SEQUENCE YTMDGVPESV GVIPRTVDLL FDSIRXXXXX XWEYEIKATF LEIYNEVLYD DATA SEQUENCE LLSXXXXXXX XXXXXXXXXX XXXXXITEET VLDPNHLRHL MHTAKMNRXX DATA SEQUENCE XXXXXXXRSS RSHAVTKLEL IGRHAXXXEI SVGSINLVDL AGSESPXXXX DATA SEQUENCE XXXXXXXXNR SLSELTNVIL ALLQKQDHIP YRNSKLTHLL MPSLGGNSKT DATA SEQUENCE LMFINVSPFQ DCFQESVKSL RFAASVNSCK MTK 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.354 176.300 0.090 0.000 1.140 292 M CA 0.000 55.333 55.300 0.054 0.000 0.988 292 M CB 0.000 32.628 32.600 0.047 0.000 1.302 293 H N 0.383 119.454 119.070 0.001 0.000 2.290 293 H HA -0.040 4.516 4.556 0.001 0.000 0.298 293 H C 1.461 176.791 175.328 0.003 0.000 1.087 293 H CA 2.129 58.179 56.048 0.003 0.000 1.291 293 H CB 0.265 30.029 29.762 0.003 0.000 1.369 293 H HN 0.511 nan 8.280 nan 0.000 0.492 294 A N 1.500 124.302 122.820 -0.029 0.000 1.849 294 A HA -0.229 4.091 4.320 0.001 0.000 0.217 294 A C 2.711 180.246 177.584 -0.082 0.000 1.202 294 A CA 2.348 54.319 52.037 -0.109 0.000 0.629 294 A CB -1.491 17.492 19.000 -0.029 0.000 0.834 294 A HN 0.651 nan 8.150 nan 0.000 0.447 295 A N -0.294 122.508 122.820 -0.031 0.000 1.859 295 A HA -0.207 4.113 4.320 0.001 0.000 0.218 295 A C 2.212 179.776 177.584 -0.033 0.000 1.209 295 A CA 1.937 53.958 52.037 -0.026 0.000 0.639 295 A CB -1.047 17.947 19.000 -0.009 0.000 0.835 295 A HN 0.547 nan 8.150 nan 0.000 0.450 296 L N -0.634 120.577 121.223 -0.019 0.000 2.051 296 L HA -0.256 4.085 4.340 0.001 0.000 0.214 296 L C 2.919 179.765 176.870 -0.040 0.000 1.076 296 L CA 1.704 56.536 54.840 -0.013 0.000 0.758 296 L CB -0.621 41.451 42.059 0.022 0.000 0.890 296 L HN 0.409 nan 8.230 nan 0.000 0.433 297 S N -0.922 114.716 115.700 -0.103 0.000 2.359 297 S HA -0.203 4.268 4.470 0.001 0.000 0.224 297 S C 1.993 176.554 174.600 -0.065 0.000 1.035 297 S CA 1.921 60.042 58.200 -0.132 0.000 1.018 297 S CB -0.263 62.774 63.200 -0.272 0.000 0.876 297 S HN 0.472 nan 8.310 nan 0.000 0.448 298 T N 2.016 116.538 114.554 -0.054 0.000 2.684 298 T HA -0.137 4.213 4.350 0.001 0.000 0.267 298 T C 1.708 176.416 174.700 0.014 0.000 1.036 298 T CA 1.426 63.515 62.100 -0.017 0.000 1.148 298 T CB -0.367 68.488 68.868 -0.022 0.000 0.863 298 T HN 0.495 nan 8.240 nan 0.000 0.436 299 E N 0.298 120.494 120.200 -0.005 0.000 2.012 299 E HA -0.128 4.223 4.350 0.001 0.000 0.197 299 E C 2.422 179.052 176.600 0.051 0.000 1.007 299 E CA 1.355 57.760 56.400 0.008 0.000 0.816 299 E CB -0.384 29.309 29.700 -0.012 0.000 0.762 299 E HN 0.217 nan 8.360 nan 0.000 0.451 300 V N 1.121 121.050 119.914 0.025 0.000 2.250 300 V HA -0.315 3.806 4.120 0.001 0.000 0.253 300 V C 2.408 178.524 176.094 0.036 0.000 1.065 300 V CA 1.808 64.124 62.300 0.026 0.000 1.039 300 V CB -0.712 31.116 31.823 0.009 0.000 0.647 300 V HN 0.145 nan 8.190 nan 0.000 0.446 301 V N -0.348 119.584 119.914 0.031 0.000 2.261 301 V HA -0.313 3.808 4.120 0.001 0.000 0.246 301 V C 2.465 178.588 176.094 0.048 0.000 1.047 301 V CA 2.492 64.808 62.300 0.027 0.000 1.015 301 V CB -0.958 30.875 31.823 0.017 0.000 0.642 301 V HN 0.698 nan 8.190 nan 0.000 0.446 302 H N 0.156 119.217 119.070 -0.015 0.000 2.289 302 H HA -0.164 4.393 4.556 0.001 0.000 0.296 302 H C 2.249 177.573 175.328 -0.008 0.000 1.091 302 H CA 2.355 58.396 56.048 -0.011 0.000 1.274 302 H CB -0.266 29.489 29.762 -0.011 0.000 1.364 302 H HN 0.333 nan 8.280 nan 0.000 0.490 303 L N 0.188 121.540 121.223 0.215 0.000 2.131 303 L HA -0.173 4.168 4.340 0.001 0.000 0.210 303 L C 3.127 180.015 176.870 0.031 0.000 1.092 303 L CA 1.121 56.041 54.840 0.132 0.000 0.759 303 L CB -0.319 41.802 42.059 0.103 0.000 0.903 303 L HN 0.213 nan 8.230 nan 0.000 0.435 304 R N -0.411 120.098 120.500 0.016 0.000 2.073 304 R HA -0.166 4.175 4.340 0.001 0.000 0.234 304 R C 2.375 178.656 176.300 -0.032 0.000 1.134 304 R CA 1.416 57.513 56.100 -0.005 0.000 0.952 304 R CB -0.240 30.059 30.300 -0.002 0.000 0.850 304 R HN 0.463 nan 8.270 nan 0.000 0.433 305 Q N -0.237 119.525 119.800 -0.064 0.000 2.084 305 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 305 Q C 2.167 178.107 176.000 -0.101 0.000 0.978 305 Q CA 1.303 57.053 55.803 -0.089 0.000 0.844 305 Q CB -0.121 28.540 28.738 -0.128 0.000 0.898 305 Q HN 0.060 nan 8.270 nan 0.000 0.426 306 R N 0.576 120.992 120.500 -0.139 0.000 2.091 306 R HA -0.105 4.235 4.340 0.001 0.000 0.238 306 R C 2.085 178.360 176.300 -0.042 0.000 1.136 306 R CA 2.112 58.151 56.100 -0.103 0.000 0.959 306 R CB -0.876 29.373 30.300 -0.086 0.000 0.856 306 R HN 0.134 nan 8.270 nan 0.000 0.437 307 T N 0.327 114.867 114.554 -0.024 0.000 2.746 307 T HA -0.127 4.223 4.350 0.001 0.000 0.267 307 T C 1.472 176.163 174.700 -0.015 0.000 1.039 307 T CA 1.722 63.816 62.100 -0.010 0.000 1.142 307 T CB -0.268 68.600 68.868 -0.001 0.000 0.866 307 T HN 0.286 nan 8.240 nan 0.000 0.444 308 E N 1.198 121.385 120.200 -0.022 0.000 2.051 308 E HA -0.095 4.256 4.350 0.001 0.000 0.189 308 E C 2.236 178.822 176.600 -0.023 0.000 0.979 308 E CA 1.172 57.560 56.400 -0.020 0.000 0.803 308 E CB -0.126 29.561 29.700 -0.021 0.000 0.761 308 E HN 0.736 nan 8.360 nan 0.000 0.451 309 E N -0.153 120.028 120.200 -0.033 0.000 2.204 309 E HA -0.186 4.164 4.350 0.001 0.000 0.194 309 E C 1.848 178.434 176.600 -0.023 0.000 0.989 309 E CA 0.853 57.235 56.400 -0.031 0.000 0.824 309 E CB -0.202 29.471 29.700 -0.045 0.000 0.756 309 E HN 0.228 nan 8.360 nan 0.000 0.477 310 L N 0.596 121.807 121.223 -0.021 0.000 2.341 310 L HA 0.052 4.393 4.340 0.001 0.000 0.214 310 L C 2.009 178.874 176.870 -0.008 0.000 1.115 310 L CA 0.715 55.548 54.840 -0.012 0.000 0.820 310 L CB -0.055 41.999 42.059 -0.008 0.000 0.944 310 L HN 0.258 nan 8.230 nan 0.000 0.452 311 L N 0.106 121.324 121.223 -0.009 0.000 2.068 311 L HA -0.134 4.206 4.340 0.001 0.000 0.204 311 L C 2.663 179.529 176.870 -0.007 0.000 1.076 311 L CA 1.711 56.547 54.840 -0.006 0.000 0.753 311 L CB -0.734 41.322 42.059 -0.006 0.000 0.910 311 L HN 0.417 nan 8.230 nan 0.000 0.439 312 R N -0.483 120.012 120.500 -0.009 0.000 2.120 312 R HA -0.160 4.181 4.340 0.001 0.000 0.234 312 R C 2.416 178.712 176.300 -0.007 0.000 1.123 312 R CA 1.717 57.812 56.100 -0.008 0.000 0.975 312 R CB -2.123 28.171 30.300 -0.010 0.000 0.866 312 R HN 0.392 nan 8.270 nan 0.000 0.446 313 C N 0.766 120.062 119.300 -0.007 0.000 2.440 313 C HA 0.022 4.483 4.460 0.001 0.000 0.278 313 C C 2.453 177.441 174.990 -0.004 0.000 1.295 313 C CA 1.174 60.189 59.018 -0.006 0.000 1.738 313 C CB -1.344 26.392 27.740 -0.006 0.000 1.987 313 C HN 0.760 nan 8.230 nan 0.000 0.492 314 N N 0.529 119.227 118.700 -0.003 0.000 2.120 314 N HA -0.136 4.604 4.740 0.001 0.000 0.188 314 N C 1.729 177.238 175.510 -0.002 0.000 1.024 314 N CA 2.064 55.113 53.050 -0.002 0.000 0.852 314 N CB -0.261 38.225 38.487 -0.002 0.000 1.003 314 N HN 0.685 nan 8.380 nan 0.000 0.424 315 E N -0.183 120.016 120.200 -0.003 0.000 2.072 315 E HA -0.176 4.174 4.350 0.001 0.000 0.191 315 E C 2.041 178.640 176.600 -0.003 0.000 0.985 315 E CA 0.771 57.169 56.400 -0.003 0.000 0.801 315 E CB -0.136 29.562 29.700 -0.004 0.000 0.750 315 E HN 0.476 nan 8.360 nan 0.000 0.452 316 Q N 0.718 120.516 119.800 -0.003 0.000 2.077 316 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 316 Q C 2.278 178.277 176.000 -0.001 0.000 0.989 316 Q CA 1.693 57.495 55.803 -0.002 0.000 0.853 316 Q CB -0.059 28.677 28.738 -0.003 0.000 0.907 316 Q HN 0.351 nan 8.270 nan 0.000 0.418 317 Q N -0.408 119.391 119.800 -0.001 0.000 1.990 317 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 317 Q C 2.156 178.156 176.000 -0.000 0.000 0.980 317 Q CA 1.249 57.052 55.803 -0.000 0.000 0.832 317 Q CB -0.270 28.468 28.738 0.000 0.000 0.897 317 Q HN 0.405 nan 8.270 nan 0.000 0.427 318 A N 1.323 124.143 122.820 -0.001 0.000 1.915 318 A HA -0.302 4.018 4.320 0.001 0.000 0.220 318 A C 2.310 179.893 177.584 -0.002 0.000 1.198 318 A CA 2.119 54.155 52.037 -0.001 0.000 0.647 318 A CB -1.135 17.864 19.000 -0.002 0.000 0.825 318 A HN 0.464 nan 8.150 nan 0.000 0.456 319 A N -0.584 122.235 122.820 -0.002 0.000 1.883 319 A HA -0.223 4.097 4.320 0.001 0.000 0.217 319 A C 1.963 179.547 177.584 0.000 0.000 1.186 319 A CA 1.832 53.868 52.037 -0.002 0.000 0.624 319 A CB -0.613 18.386 19.000 -0.001 0.000 0.822 319 A HN 0.676 nan 8.150 nan 0.000 0.444 320 E N -0.953 119.248 120.200 0.001 0.000 2.072 320 E HA -0.159 4.192 4.350 0.001 0.000 0.191 320 E C 1.967 178.569 176.600 0.004 0.000 0.985 320 E CA 1.061 57.463 56.400 0.003 0.000 0.801 320 E CB -0.246 29.456 29.700 0.003 0.000 0.750 320 E HN 0.455 nan 8.360 nan 0.000 0.452 321 L N 1.738 122.963 121.223 0.003 0.000 1.994 321 L HA -0.201 4.139 4.340 0.001 0.000 0.208 321 L C 2.106 178.978 176.870 0.004 0.000 1.071 321 L CA 1.824 56.666 54.840 0.004 0.000 0.745 321 L CB -0.391 41.670 42.059 0.002 0.000 0.892 321 L HN 0.009 nan 8.230 nan 0.000 0.431 322 E N -0.683 119.517 120.200 -0.000 0.000 2.049 322 E HA -0.219 4.131 4.350 0.001 0.000 0.198 322 E C 2.056 178.656 176.600 -0.001 0.000 1.007 322 E CA 2.088 58.486 56.400 -0.005 0.000 0.809 322 E CB -0.572 29.123 29.700 -0.008 0.000 0.749 322 E HN 0.545 nan 8.360 nan 0.000 0.450 323 T N 0.715 115.271 114.554 0.003 0.000 2.746 323 T HA -0.166 4.184 4.350 0.001 0.000 0.267 323 T C 2.113 176.824 174.700 0.018 0.000 1.039 323 T CA 1.175 63.281 62.100 0.009 0.000 1.142 323 T CB -0.594 68.279 68.868 0.008 0.000 0.866 323 T HN 0.255 nan 8.240 nan 0.000 0.444 324 C N 1.664 120.974 119.300 0.017 0.000 2.413 324 C HA -0.070 4.391 4.460 0.001 0.000 0.276 324 C C 2.686 177.697 174.990 0.036 0.000 1.248 324 C CA 0.685 59.716 59.018 0.023 0.000 1.742 324 C CB -0.770 26.980 27.740 0.016 0.000 2.017 324 C HN 0.433 nan 8.230 nan 0.000 0.481 325 K N 0.871 121.291 120.400 0.033 0.000 2.002 325 K HA -0.125 4.195 4.320 0.001 0.000 0.209 325 K C 1.739 178.391 176.600 0.086 0.000 1.048 325 K CA 1.617 57.934 56.287 0.050 0.000 0.930 325 K CB -0.883 31.630 32.500 0.022 0.000 0.714 325 K HN 0.658 nan 8.250 nan 0.000 0.438 326 E N 1.072 121.303 120.200 0.052 0.000 2.070 326 E HA -0.220 4.130 4.350 0.001 0.000 0.197 326 E C 2.188 178.876 176.600 0.146 0.000 1.004 326 E CA 1.142 57.587 56.400 0.074 0.000 0.805 326 E CB -0.047 29.669 29.700 0.027 0.000 0.744 326 E HN 0.263 nan 8.360 nan 0.000 0.451 327 Q N 0.282 120.137 119.800 0.092 0.000 2.124 327 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 327 Q C 2.375 178.425 176.000 0.083 0.000 0.977 327 Q CA 0.793 56.644 55.803 0.079 0.000 0.850 327 Q CB -0.334 28.431 28.738 0.045 0.000 0.901 327 Q HN 0.239 nan 8.270 nan 0.000 0.429 328 L N 0.128 121.403 121.223 0.088 0.000 2.046 328 L HA -0.121 4.220 4.340 0.001 0.000 0.208 328 L C 2.111 179.035 176.870 0.089 0.000 1.077 328 L CA 1.488 56.370 54.840 0.068 0.000 0.747 328 L CB -0.827 41.272 42.059 0.066 0.000 0.896 328 L HN 0.118 nan 8.230 nan 0.000 0.432 329 F N 0.127 120.077 119.950 0.000 0.000 2.134 329 F HA -0.249 4.279 4.527 0.001 0.000 0.299 329 F C 2.653 178.455 175.800 0.004 0.000 1.097 329 F CA 2.128 60.131 58.000 0.004 0.000 1.264 329 F CB -0.331 38.673 39.000 0.007 0.000 1.001 329 F HN 0.317 nan 8.300 nan 0.000 0.479 330 Q N -0.647 119.232 119.800 0.132 0.000 2.119 330 Q HA -0.194 4.147 4.340 0.001 0.000 0.201 330 Q C 2.387 178.343 176.000 -0.073 0.000 0.972 330 Q CA 1.703 57.520 55.803 0.022 0.000 0.847 330 Q CB -0.330 28.468 28.738 0.099 0.000 0.903 330 Q HN 0.439 nan 8.270 nan 0.000 0.433 331 S N 0.218 115.890 115.700 -0.045 0.000 2.355 331 S HA -0.140 4.330 4.470 0.001 0.000 0.222 331 S C 1.512 176.052 174.600 -0.100 0.000 1.031 331 S CA 1.538 59.705 58.200 -0.055 0.000 0.993 331 S CB -0.224 62.958 63.200 -0.030 0.000 0.859 331 S HN 0.502 nan 8.310 nan 0.000 0.453 332 N N 0.910 119.525 118.700 -0.141 0.000 2.104 332 N HA -0.067 4.673 4.740 0.001 0.000 0.190 332 N C 1.615 177.002 175.510 -0.204 0.000 1.024 332 N CA 1.454 54.404 53.050 -0.167 0.000 0.853 332 N CB -0.417 37.955 38.487 -0.190 0.000 1.008 332 N HN 0.345 nan 8.380 nan 0.000 0.424 333 M N 1.011 120.423 119.600 -0.312 0.000 2.159 333 M HA -0.075 4.405 4.480 0.001 0.000 0.263 333 M C 1.582 177.799 176.300 -0.139 0.000 1.063 333 M CA 1.515 56.650 55.300 -0.274 0.000 1.110 333 M CB -0.134 32.247 32.600 -0.365 0.000 1.374 333 M HN 0.129 nan 8.290 nan 0.000 0.411 334 E N -0.845 119.289 120.200 -0.109 0.000 2.047 334 E HA -0.180 4.170 4.350 0.001 0.000 0.191 334 E C 2.149 178.719 176.600 -0.050 0.000 0.987 334 E CA 1.189 57.552 56.400 -0.062 0.000 0.799 334 E CB -0.108 29.563 29.700 -0.048 0.000 0.752 334 E HN 0.468 nan 8.360 nan 0.000 0.449 335 R N 0.825 121.287 120.500 -0.062 0.000 2.096 335 R HA -0.174 4.166 4.340 0.001 0.000 0.240 335 R C 2.266 178.558 176.300 -0.013 0.000 1.139 335 R CA 1.535 57.602 56.100 -0.056 0.000 0.952 335 R CB -0.191 30.059 30.300 -0.083 0.000 0.854 335 R HN 0.057 nan 8.270 nan 0.000 0.436 336 K N 0.570 120.960 120.400 -0.018 0.000 2.057 336 K HA -0.150 4.171 4.320 0.001 0.000 0.206 336 K C 2.035 178.649 176.600 0.023 0.000 1.050 336 K CA 1.527 57.829 56.287 0.024 0.000 0.935 336 K CB -0.005 32.481 32.500 -0.023 0.000 0.715 336 K HN 0.273 nan 8.250 nan 0.000 0.439 337 E N 0.838 121.033 120.200 -0.009 0.000 2.077 337 E HA -0.162 4.188 4.350 0.001 0.000 0.193 337 E C 2.015 178.621 176.600 0.010 0.000 0.989 337 E CA 0.980 57.375 56.400 -0.008 0.000 0.800 337 E CB -0.084 29.606 29.700 -0.017 0.000 0.746 337 E HN 0.195 nan 8.360 nan 0.000 0.452 338 L N 0.383 121.616 121.223 0.016 0.000 2.093 338 L HA -0.170 4.171 4.340 0.001 0.000 0.208 338 L C 2.653 179.571 176.870 0.079 0.000 1.085 338 L CA 0.954 55.809 54.840 0.025 0.000 0.755 338 L CB -0.401 41.660 42.059 0.004 0.000 0.904 338 L HN 0.225 nan 8.230 nan 0.000 0.435 339 H N 0.558 119.605 119.070 -0.039 0.000 2.422 339 H HA -0.144 4.413 4.556 0.001 0.000 0.298 339 H C 2.065 177.381 175.328 -0.020 0.000 1.098 339 H CA 1.454 57.483 56.048 -0.032 0.000 1.315 339 H CB 0.009 29.745 29.762 -0.043 0.000 1.382 339 H HN 0.277 nan 8.280 nan 0.000 0.523 340 N N -0.859 117.852 118.700 0.019 0.000 2.207 340 N HA -0.091 4.649 4.740 0.001 0.000 0.182 340 N C 1.700 177.184 175.510 -0.043 0.000 1.020 340 N CA 1.443 54.454 53.050 -0.066 0.000 0.858 340 N CB -0.118 38.331 38.487 -0.063 0.000 0.991 340 N HN 0.339 nan 8.380 nan 0.000 0.427 341 T N 1.534 116.081 114.554 -0.011 0.000 2.684 341 T HA -0.088 4.263 4.350 0.001 0.000 0.267 341 T C 2.217 176.912 174.700 -0.009 0.000 1.036 341 T CA 0.969 63.062 62.100 -0.012 0.000 1.148 341 T CB -0.329 68.538 68.868 -0.001 0.000 0.863 341 T HN -0.046 nan 8.240 nan 0.000 0.436 342 V N 1.635 121.561 119.914 0.019 0.000 2.233 342 V HA -0.235 3.885 4.120 0.001 0.000 0.247 342 V C 2.517 178.616 176.094 0.007 0.000 1.050 342 V CA 1.939 64.256 62.300 0.029 0.000 1.010 342 V CB -0.601 31.272 31.823 0.083 0.000 0.637 342 V HN 0.506 nan 8.190 nan 0.000 0.444 343 M N -0.544 119.050 119.600 -0.009 0.000 2.267 343 M HA -0.198 4.283 4.480 0.001 0.000 0.263 343 M C 1.827 178.080 176.300 -0.079 0.000 1.063 343 M CA 1.690 56.955 55.300 -0.058 0.000 1.090 343 M CB -0.596 31.925 32.600 -0.132 0.000 1.392 343 M HN 0.382 nan 8.290 nan 0.000 0.422 344 D N 0.396 120.749 120.400 -0.079 0.000 2.085 344 D HA -0.081 4.559 4.640 0.001 0.000 0.199 344 D C 1.856 178.118 176.300 -0.064 0.000 0.981 344 D CA 1.099 55.045 54.000 -0.090 0.000 0.834 344 D CB -0.282 40.464 40.800 -0.089 0.000 0.992 344 D HN 0.124 nan 8.370 nan 0.000 0.457 345 L N 0.975 122.173 121.223 -0.041 0.000 2.189 345 L HA -0.116 4.225 4.340 0.001 0.000 0.214 345 L C 2.294 179.147 176.870 -0.028 0.000 1.097 345 L CA 1.309 56.132 54.840 -0.028 0.000 0.764 345 L CB -0.645 41.404 42.059 -0.017 0.000 0.900 345 L HN 0.030 nan 8.230 nan 0.000 0.436 346 R N -1.234 119.248 120.500 -0.031 0.000 2.066 346 R HA -0.031 4.309 4.340 0.001 0.000 0.232 346 R C 1.834 178.112 176.300 -0.037 0.000 1.131 346 R CA 1.194 57.276 56.100 -0.029 0.000 0.955 346 R CB -0.315 29.970 30.300 -0.026 0.000 0.851 346 R HN 0.508 nan 8.270 nan 0.000 0.432 347 G N 0.700 109.468 108.800 -0.054 0.000 2.579 347 G HA2 -0.267 3.694 3.960 0.001 0.000 0.222 347 G HA3 -0.267 3.694 3.960 0.001 0.000 0.222 347 G C 0.028 174.889 174.900 -0.066 0.000 1.201 347 G CA -0.014 45.051 45.100 -0.059 0.000 0.710 347 G HN 0.331 nan 8.290 nan 0.000 0.516 348 N N 1.953 120.620 118.700 -0.055 0.000 2.219 348 N HA 0.063 4.803 4.740 0.001 0.000 0.263 348 N C 0.848 176.305 175.510 -0.088 0.000 1.269 348 N CA 0.882 53.897 53.050 -0.058 0.000 0.831 348 N CB 0.783 39.242 38.487 -0.046 0.000 1.059 348 N HN 0.859 nan 8.380 nan 0.000 0.475 349 I N 1.581 122.096 120.570 -0.092 0.000 2.741 349 I HA -0.081 4.089 4.170 0.001 0.000 0.288 349 I C 0.063 176.065 176.117 -0.191 0.000 1.192 349 I CA -0.260 60.959 61.300 -0.136 0.000 1.426 349 I CB 0.382 38.323 38.000 -0.097 0.000 1.367 349 I HN 0.328 nan 8.210 nan 0.000 0.563 350 R N 5.421 125.749 120.500 -0.287 0.000 2.522 350 R HA 0.329 4.670 4.340 0.001 0.000 0.284 350 R C -0.835 175.171 176.300 -0.490 0.000 1.032 350 R CA -0.108 55.753 56.100 -0.398 0.000 1.049 350 R CB 0.638 30.576 30.300 -0.604 0.000 0.956 350 R HN 0.540 nan 8.270 nan 0.000 0.422 351 V N 5.101 124.828 119.914 -0.312 0.000 2.487 351 V HA 0.431 4.552 4.120 0.001 0.000 0.298 351 V C -0.532 175.535 176.094 -0.046 0.000 1.028 351 V CA -0.597 61.547 62.300 -0.259 0.000 0.860 351 V CB 1.306 33.094 31.823 -0.058 0.000 0.991 351 V HN 0.606 nan 8.190 nan 0.000 0.427 352 F N 2.924 122.663 119.950 -0.352 0.000 2.482 352 F HA 0.493 5.021 4.527 0.001 0.000 0.331 352 F C 0.243 175.913 175.800 -0.216 0.000 1.115 352 F CA -0.795 57.047 58.000 -0.262 0.000 0.955 352 F CB 1.802 40.558 39.000 -0.407 0.000 1.136 352 F HN 0.500 nan 8.300 nan 0.000 0.452 353 C N 5.172 124.508 119.300 0.061 0.000 2.341 353 C HA 0.599 5.060 4.460 0.001 0.000 0.338 353 C C -0.251 174.916 174.990 0.294 0.000 1.257 353 C CA -0.443 58.577 59.018 0.003 0.000 1.883 353 C CB 0.848 28.557 27.740 -0.051 0.000 2.334 353 C HN 0.798 nan 8.230 nan 0.000 0.524 354 R N 5.485 126.133 120.500 0.246 0.000 2.451 354 R HA 0.560 4.900 4.340 0.001 0.000 0.307 354 R C -1.412 174.919 176.300 0.052 0.000 0.965 354 R CA -0.427 55.819 56.100 0.243 0.000 0.865 354 R CB 1.009 31.447 30.300 0.230 0.000 1.174 354 R HN 0.842 nan 8.270 nan 0.000 0.455 355 I N 5.781 126.337 120.570 -0.024 0.000 2.328 355 I HA 0.341 4.511 4.170 0.001 0.000 0.287 355 I C 0.722 176.681 176.117 -0.263 0.000 1.012 355 I CA -0.825 60.329 61.300 -0.243 0.000 1.195 355 I CB 1.113 38.857 38.000 -0.428 0.000 1.350 355 I HN 0.347 nan 8.210 nan 0.000 0.464 356 R N 7.631 127.970 120.500 -0.268 0.000 2.582 356 R HA 0.544 4.885 4.340 0.001 0.000 0.271 356 R C -2.667 173.438 176.300 -0.324 0.000 1.078 356 R CA -1.414 54.527 56.100 -0.264 0.000 1.127 356 R CB -0.025 30.135 30.300 -0.233 0.000 1.038 356 R HN 0.236 nan 8.270 nan 0.000 0.500 357 P HA 0.306 nan 4.420 nan 0.000 0.282 357 P C -2.621 174.588 177.300 -0.151 0.000 1.259 357 P CA -2.148 60.814 63.100 -0.230 0.000 0.826 357 P CB 0.678 32.281 31.700 -0.163 0.000 1.064 358 P HA 0.198 nan 4.420 nan 0.000 0.275 358 P C -0.322 177.036 177.300 0.097 0.000 1.227 358 P CA -0.140 63.060 63.100 0.166 0.000 0.781 358 P CB 0.232 32.106 31.700 0.290 0.000 0.906 359 L N 2.650 123.941 121.223 0.113 0.000 2.436 359 L HA 0.069 4.409 4.340 0.001 0.000 0.265 359 L C 2.052 178.946 176.870 0.040 0.000 1.168 359 L CA 0.296 55.159 54.840 0.038 0.000 0.815 359 L CB -0.408 41.662 42.059 0.020 0.000 1.109 359 L HN 0.573 nan 8.230 nan 0.000 0.462 360 E N 0.200 120.412 120.200 0.021 0.000 2.130 360 E HA -0.270 4.080 4.350 0.001 0.000 0.196 360 E C 1.634 178.243 176.600 0.015 0.000 0.998 360 E CA 1.556 57.968 56.400 0.020 0.000 0.806 360 E CB -0.185 29.523 29.700 0.014 0.000 0.738 360 E HN 0.734 nan 8.360 nan 0.000 0.459 361 S N 2.481 118.185 115.700 0.006 0.000 2.378 361 S HA -0.267 4.204 4.470 0.001 0.000 0.221 361 S C 1.464 176.055 174.600 -0.016 0.000 1.037 361 S CA 1.476 59.672 58.200 -0.008 0.000 1.069 361 S CB -0.968 62.221 63.200 -0.017 0.000 1.006 361 S HN 0.576 nan 8.310 nan 0.000 0.423 362 E N 1.477 121.659 120.200 -0.030 0.000 2.614 362 E HA 0.173 4.524 4.350 0.001 0.000 0.321 362 E C 0.483 177.091 176.600 0.013 0.000 1.354 362 E CA 0.029 56.393 56.400 -0.060 0.000 1.469 362 E CB 0.005 29.590 29.700 -0.191 0.000 1.197 362 E HN 0.596 nan 8.360 nan 0.000 0.497 363 E N 1.870 122.082 120.200 0.019 0.000 2.358 363 E HA -0.071 4.279 4.350 0.001 0.000 0.195 363 E C 0.398 177.026 176.600 0.046 0.000 1.010 363 E CA 0.915 57.339 56.400 0.041 0.000 0.856 363 E CB 0.181 29.898 29.700 0.028 0.000 0.795 363 E HN 0.480 nan 8.360 nan 0.000 0.504 364 N N -0.716 118.001 118.700 0.027 0.000 2.184 364 N HA 0.109 4.850 4.740 0.001 0.000 0.206 364 N C -0.298 175.232 175.510 0.033 0.000 1.151 364 N CA -0.251 52.817 53.050 0.030 0.000 0.878 364 N CB 0.545 39.041 38.487 0.014 0.000 1.014 364 N HN -0.131 nan 8.380 nan 0.000 0.512 365 R N 1.849 122.363 120.500 0.022 0.000 2.296 365 R HA 0.154 4.495 4.340 0.001 0.000 0.323 365 R C -0.037 176.359 176.300 0.161 0.000 1.067 365 R CA -0.194 55.907 56.100 0.001 0.000 0.946 365 R CB 0.348 30.506 30.300 -0.237 0.000 0.991 365 R HN 0.152 nan 8.270 nan 0.000 0.448 366 M N 4.128 123.816 119.600 0.146 0.000 2.250 366 M HA 0.007 4.488 4.480 0.001 0.000 0.337 366 M C -0.875 175.610 176.300 0.310 0.000 1.161 366 M CA 0.418 55.830 55.300 0.187 0.000 1.088 366 M CB 0.429 33.104 32.600 0.126 0.000 1.639 366 M HN 0.694 nan 8.290 nan 0.000 0.447 367 C N 4.258 123.719 119.300 0.268 0.000 2.529 367 C HA 0.673 5.133 4.460 0.001 0.000 0.329 367 C C 0.098 175.232 174.990 0.240 0.000 1.194 367 C CA -1.165 58.030 59.018 0.294 0.000 1.779 367 C CB 0.861 28.746 27.740 0.242 0.000 2.322 367 C HN 1.053 nan 8.230 nan 0.000 0.500 368 C N 1.202 120.662 119.300 0.267 0.000 2.362 368 C HA 0.755 5.215 4.460 0.001 0.000 0.363 368 C C 0.668 175.619 174.990 -0.065 0.000 1.220 368 C CA -0.494 58.581 59.018 0.095 0.000 2.379 368 C CB -0.266 27.557 27.740 0.138 0.000 2.351 368 C HN 0.921 nan 8.230 nan 0.000 0.582 369 T N -0.021 114.455 114.554 -0.131 0.000 2.888 369 T HA 0.283 4.633 4.350 0.001 0.000 0.301 369 T C -1.046 173.419 174.700 -0.391 0.000 1.001 369 T CA 0.172 62.195 62.100 -0.127 0.000 1.147 369 T CB -0.115 68.713 68.868 -0.066 0.000 0.931 369 T HN 0.794 nan 8.240 nan 0.000 0.541 370 W N 1.521 122.787 121.300 -0.057 0.000 2.538 370 W HA 0.491 5.152 4.660 0.001 0.000 0.322 370 W C -0.130 176.188 176.519 -0.334 0.000 1.028 370 W CA -0.692 56.526 57.345 -0.211 0.000 1.228 370 W CB 1.763 31.074 29.460 -0.249 0.000 1.356 370 W HN 0.576 nan 8.180 nan 0.000 0.452 371 T N 2.837 117.245 114.554 -0.243 0.000 2.829 371 T HA 0.450 4.801 4.350 0.001 0.000 0.280 371 T C -1.439 172.943 174.700 -0.531 0.000 0.999 371 T CA -0.604 61.305 62.100 -0.318 0.000 0.983 371 T CB 0.889 69.594 68.868 -0.270 0.000 0.968 371 T HN 0.056 nan 8.240 nan 0.000 0.446 372 Y N 2.168 122.373 120.300 -0.158 0.000 2.328 372 Y HA 0.337 4.887 4.550 0.001 0.000 0.333 372 Y C 1.410 177.157 175.900 -0.254 0.000 0.958 372 Y CA -0.900 57.140 58.100 -0.099 0.000 1.167 372 Y CB 0.898 39.377 38.460 0.030 0.000 1.151 372 Y HN 0.771 nan 8.280 nan 0.000 0.470 373 H N 1.143 120.313 119.070 0.168 0.000 2.535 373 H HA 0.079 4.635 4.556 0.001 0.000 0.273 373 H C -0.293 175.076 175.328 0.068 0.000 0.983 373 H CA 1.272 57.372 56.048 0.088 0.000 1.238 373 H CB 0.434 30.220 29.762 0.040 0.000 1.412 373 H HN 0.801 nan 8.280 nan 0.000 0.562 374 D N -1.681 118.818 120.400 0.165 0.000 2.918 374 D HA -0.083 4.557 4.640 0.001 0.000 0.342 374 D C 0.480 176.808 176.300 0.046 0.000 1.403 374 D CA -0.570 53.474 54.000 0.073 0.000 0.776 374 D CB 0.366 41.193 40.800 0.045 0.000 1.365 374 D HN -0.264 nan 8.370 nan 0.000 0.468 375 E N -0.539 119.641 120.200 -0.034 0.000 2.396 375 E HA -0.060 4.290 4.350 0.001 0.000 0.200 375 E C 0.830 177.398 176.600 -0.053 0.000 1.023 375 E CA 1.763 58.109 56.400 -0.090 0.000 0.857 375 E CB -0.237 29.358 29.700 -0.175 0.000 0.775 375 E HN 0.503 nan 8.360 nan 0.000 0.525 376 S N -1.967 113.748 115.700 0.024 0.000 2.817 376 S HA 0.143 4.613 4.470 0.001 0.000 0.262 376 S C 0.491 175.165 174.600 0.124 0.000 1.051 376 S CA -0.555 57.694 58.200 0.082 0.000 1.185 376 S CB 0.794 64.023 63.200 0.047 0.000 1.152 376 S HN -0.103 nan 8.310 nan 0.000 0.653 377 T N 2.234 116.878 114.554 0.150 0.000 2.786 377 T HA 0.685 5.036 4.350 0.001 0.000 0.283 377 T C -1.226 173.665 174.700 0.320 0.000 0.992 377 T CA -0.433 61.766 62.100 0.166 0.000 0.954 377 T CB 1.771 70.704 68.868 0.109 0.000 0.934 377 T HN 0.252 nan 8.240 nan 0.000 0.440 378 V N 3.334 123.450 119.914 0.337 0.000 2.735 378 V HA 0.734 4.854 4.120 0.001 0.000 0.310 378 V C -0.964 175.332 176.094 0.336 0.000 1.061 378 V CA -0.693 61.815 62.300 0.347 0.000 0.913 378 V CB 1.909 33.992 31.823 0.433 0.000 1.005 378 V HN 0.927 nan 8.190 nan 0.000 0.428 379 E N 5.260 125.585 120.200 0.207 0.000 2.312 379 E HA 0.732 5.083 4.350 0.001 0.000 0.267 379 E C -1.723 174.848 176.600 -0.049 0.000 0.894 379 E CA -0.908 55.580 56.400 0.146 0.000 0.773 379 E CB 2.225 32.058 29.700 0.222 0.000 1.241 379 E HN 0.828 nan 8.360 nan 0.000 0.432 380 L N 0.155 121.286 121.223 -0.154 0.000 2.422 380 L HA 0.610 4.951 4.340 0.001 0.000 0.264 380 L C -1.340 175.452 176.870 -0.130 0.000 0.984 380 L CA -0.828 53.702 54.840 -0.517 0.000 0.819 380 L CB 2.033 43.446 42.059 -1.077 0.000 1.330 380 L HN 0.490 nan 8.230 nan 0.000 0.410 381 Q N 1.844 121.608 119.800 -0.061 0.000 2.372 381 Q HA 0.475 4.816 4.340 0.001 0.000 0.273 381 Q C -0.801 175.263 176.000 0.107 0.000 1.078 381 Q CA -0.782 55.096 55.803 0.125 0.000 0.806 381 Q CB 2.516 31.247 28.738 -0.011 0.000 1.332 381 Q HN 0.781 nan 8.270 nan 0.000 0.435 382 S N 1.166 116.702 115.700 -0.274 0.000 2.593 382 S HA 0.142 4.612 4.470 0.001 0.000 0.269 382 S C 1.309 175.776 174.600 -0.222 0.000 1.334 382 S CA -0.522 57.348 58.200 -0.550 0.000 1.015 382 S CB 0.347 62.974 63.200 -0.955 0.000 0.912 382 S HN 0.604 nan 8.310 nan 0.000 0.541 383 I N 1.995 122.477 120.570 -0.147 0.000 2.286 383 I HA -0.073 4.097 4.170 0.001 0.000 0.248 383 I C 0.879 176.948 176.117 -0.080 0.000 1.115 383 I CA 1.023 62.281 61.300 -0.070 0.000 1.392 383 I CB -1.716 36.270 38.000 -0.022 0.000 1.065 383 I HN 0.739 nan 8.210 nan 0.000 0.418 384 D N 0.494 120.825 120.400 -0.115 0.000 2.264 384 D HA 0.358 4.998 4.640 0.001 0.000 0.250 384 D C 0.908 177.145 176.300 -0.105 0.000 1.113 384 D CA -0.131 53.812 54.000 -0.095 0.000 0.871 384 D CB 1.334 42.078 40.800 -0.094 0.000 1.167 384 D HN 0.086 nan 8.370 nan 0.000 0.447 385 A N 2.435 125.213 122.820 -0.071 0.000 2.119 385 A HA -0.134 4.187 4.320 0.001 0.000 0.216 385 A C 1.887 179.434 177.584 -0.061 0.000 1.152 385 A CA 0.556 52.555 52.037 -0.063 0.000 0.708 385 A CB -0.634 18.340 19.000 -0.042 0.000 0.805 385 A HN 0.761 nan 8.150 nan 0.000 0.460 386 Q N -0.858 118.906 119.800 -0.060 0.000 2.508 386 Q HA -0.037 4.303 4.340 0.001 0.000 0.214 386 Q C 1.614 177.579 176.000 -0.060 0.000 0.979 386 Q CA 0.997 56.770 55.803 -0.051 0.000 0.911 386 Q CB -0.124 28.588 28.738 -0.044 0.000 0.969 386 Q HN 0.673 nan 8.270 nan 0.000 0.504 387 A N -0.538 122.229 122.820 -0.088 0.000 2.127 387 A HA 0.083 4.403 4.320 0.001 0.000 0.204 387 A C 1.601 179.131 177.584 -0.089 0.000 1.243 387 A CA -0.052 51.926 52.037 -0.099 0.000 0.887 387 A CB 0.226 19.127 19.000 -0.164 0.000 0.933 387 A HN 0.154 nan 8.150 nan 0.000 0.479 388 K N 0.146 120.489 120.400 -0.095 0.000 2.097 388 K HA -0.106 4.214 4.320 0.001 0.000 0.206 388 K C 2.240 178.818 176.600 -0.038 0.000 1.049 388 K CA 1.548 57.796 56.287 -0.065 0.000 0.933 388 K CB -0.126 32.336 32.500 -0.063 0.000 0.717 388 K HN 0.398 nan 8.250 nan 0.000 0.442 389 S N 0.764 116.442 115.700 -0.036 0.000 2.362 389 S HA -0.038 4.433 4.470 0.001 0.000 0.221 389 S C 0.258 174.846 174.600 -0.021 0.000 1.032 389 S CA 0.753 58.938 58.200 -0.026 0.000 0.973 389 S CB 0.116 63.301 63.200 -0.025 0.000 0.849 389 S HN 0.120 nan 8.310 nan 0.000 0.465 390 K N 1.927 122.314 120.400 -0.022 0.000 2.218 390 K HA 0.250 4.570 4.320 0.001 0.000 0.276 390 K C 0.219 176.814 176.600 -0.008 0.000 1.022 390 K CA -0.312 55.966 56.287 -0.014 0.000 0.946 390 K CB 0.696 33.187 32.500 -0.016 0.000 1.000 390 K HN 0.429 nan 8.250 nan 0.000 0.468 391 M N 1.428 121.030 119.600 0.002 0.000 2.219 391 M HA -0.093 4.387 4.480 0.001 0.000 0.340 391 M C 0.142 176.451 176.300 0.015 0.000 1.135 391 M CA 1.407 56.711 55.300 0.006 0.000 0.976 391 M CB 0.483 33.094 32.600 0.018 0.000 1.713 391 M HN 0.839 nan 8.290 nan 0.000 0.457 392 G N 2.125 110.928 108.800 0.005 0.000 2.906 392 G HA2 -0.017 3.944 3.960 0.001 0.000 0.200 392 G HA3 -0.017 3.944 3.960 0.001 0.000 0.200 392 G C 0.225 175.132 174.900 0.010 0.000 1.101 392 G CA -0.172 44.930 45.100 0.004 0.000 0.760 392 G HN 0.665 nan 8.290 nan 0.000 0.694 393 Q N 2.036 121.821 119.800 -0.026 0.000 3.004 393 Q HA 0.227 4.568 4.340 0.001 0.000 0.256 393 Q C -0.209 175.711 176.000 -0.133 0.000 1.387 393 Q CA -0.065 55.694 55.803 -0.074 0.000 0.962 393 Q CB -0.150 28.530 28.738 -0.096 0.000 1.676 393 Q HN 0.158 nan 8.270 nan 0.000 0.568 394 Q N 2.723 122.476 119.800 -0.078 0.000 3.027 394 Q HA 0.247 4.588 4.340 0.001 0.000 0.260 394 Q C -0.639 175.186 176.000 -0.291 0.000 1.379 394 Q CA -0.018 55.709 55.803 -0.126 0.000 1.038 394 Q CB -0.194 28.627 28.738 0.139 0.000 1.578 394 Q HN 0.655 nan 8.270 nan 0.000 0.571 395 I N 1.020 121.213 120.570 -0.628 0.000 2.406 395 I HA 0.497 4.668 4.170 0.001 0.000 0.290 395 I C -1.400 174.201 176.117 -0.860 0.000 0.999 395 I CA -0.890 60.121 61.300 -0.482 0.000 1.124 395 I CB 0.872 38.688 38.000 -0.308 0.000 1.289 395 I HN 0.093 nan 8.210 nan 0.000 0.441 396 F N 4.598 124.493 119.950 -0.093 0.000 2.577 396 F HA 0.518 5.045 4.527 0.001 0.000 0.318 396 F C 0.111 175.646 175.800 -0.442 0.000 1.065 396 F CA -0.834 56.995 58.000 -0.285 0.000 0.929 396 F CB 2.138 40.994 39.000 -0.241 0.000 1.237 396 F HN 0.230 nan 8.300 nan 0.000 0.468 397 S N 2.248 117.641 115.700 -0.511 0.000 2.756 397 S HA 0.719 5.189 4.470 0.001 0.000 0.303 397 S C -1.040 173.212 174.600 -0.580 0.000 1.135 397 S CA -0.418 57.534 58.200 -0.414 0.000 1.066 397 S CB -0.010 63.064 63.200 -0.211 0.000 1.008 397 S HN 0.460 nan 8.310 nan 0.000 0.482 398 F N 1.324 121.342 119.950 0.112 0.000 2.656 398 F HA 0.498 5.025 4.527 0.001 0.000 0.394 398 F C 1.578 177.442 175.800 0.107 0.000 1.168 398 F CA -0.929 57.130 58.000 0.099 0.000 1.135 398 F CB 0.580 39.651 39.000 0.119 0.000 1.480 398 F HN 0.369 nan 8.300 nan 0.000 0.500 399 D N -0.676 119.966 120.400 0.402 0.000 2.347 399 D HA -0.006 4.634 4.640 0.001 0.000 0.213 399 D C -0.025 176.485 176.300 0.350 0.000 0.985 399 D CA 1.169 55.390 54.000 0.369 0.000 0.879 399 D CB 0.523 41.542 40.800 0.366 0.000 0.919 399 D HN 0.225 nan 8.370 nan 0.000 0.526 400 Q N -0.157 119.764 119.800 0.202 0.000 2.599 400 Q HA 0.187 4.527 4.340 0.001 0.000 0.248 400 Q C -2.252 173.608 176.000 -0.233 0.000 0.964 400 Q CA -0.301 55.376 55.803 -0.210 0.000 1.011 400 Q CB 1.151 29.401 28.738 -0.813 0.000 1.592 400 Q HN -0.213 nan 8.270 nan 0.000 0.443 401 V N 4.846 124.620 119.914 -0.233 0.000 2.495 401 V HA 0.643 4.764 4.120 0.001 0.000 0.298 401 V C -0.828 175.123 176.094 -0.239 0.000 1.031 401 V CA -0.435 61.839 62.300 -0.043 0.000 0.871 401 V CB 1.333 33.291 31.823 0.226 0.000 0.988 401 V HN 0.734 nan 8.190 nan 0.000 0.432 402 F N 3.366 123.333 119.950 0.027 0.000 2.411 402 F HA 0.451 4.979 4.527 0.001 0.000 0.352 402 F C 0.478 176.265 175.800 -0.022 0.000 1.123 402 F CA -0.459 57.536 58.000 -0.009 0.000 1.044 402 F CB 0.925 39.934 39.000 0.016 0.000 1.135 402 F HN 0.578 nan 8.300 nan 0.000 0.461 403 H N 5.500 124.549 119.070 -0.036 0.000 2.757 403 H HA 0.138 4.695 4.556 0.001 0.000 0.370 403 H C -1.541 173.745 175.328 -0.070 0.000 1.172 403 H CA -1.201 54.732 56.048 -0.192 0.000 1.426 403 H CB 1.106 30.682 29.762 -0.310 0.000 1.438 403 H HN 0.273 nan 8.280 nan 0.000 0.612 404 P HA -0.155 nan 4.420 nan 0.000 0.223 404 P C 1.175 178.417 177.300 -0.096 0.000 1.144 404 P CA 1.147 64.063 63.100 -0.305 0.000 0.783 404 P CB 0.304 31.748 31.700 -0.427 0.000 0.771 405 L N -0.963 120.330 121.223 0.115 0.000 2.492 405 L HA 0.039 4.379 4.340 0.001 0.000 0.223 405 L C 1.049 177.987 176.870 0.115 0.000 1.132 405 L CA 0.172 55.110 54.840 0.163 0.000 0.850 405 L CB -0.489 41.722 42.059 0.253 0.000 0.966 405 L HN -0.127 nan 8.230 nan 0.000 0.454 406 S N 0.415 116.194 115.700 0.132 0.000 2.552 406 S HA 0.059 4.529 4.470 0.001 0.000 0.289 406 S C 0.581 175.225 174.600 0.072 0.000 1.304 406 S CA -0.294 57.985 58.200 0.131 0.000 1.063 406 S CB 0.685 64.026 63.200 0.234 0.000 0.848 406 S HN 0.404 nan 8.310 nan 0.000 0.499 407 S N 2.993 118.734 115.700 0.069 0.000 2.693 407 S HA 0.293 4.763 4.470 0.001 0.000 0.276 407 S C 0.829 175.444 174.600 0.025 0.000 1.192 407 S CA -0.867 57.366 58.200 0.055 0.000 0.994 407 S CB 0.621 63.854 63.200 0.055 0.000 1.012 407 S HN 0.627 nan 8.310 nan 0.000 0.550 408 Q N 0.561 120.371 119.800 0.018 0.000 2.437 408 Q HA -0.010 4.330 4.340 0.001 0.000 0.210 408 Q C 1.793 177.801 176.000 0.013 0.000 0.972 408 Q CA 1.010 56.794 55.803 -0.031 0.000 0.903 408 Q CB -0.496 28.186 28.738 -0.094 0.000 0.967 408 Q HN 0.739 nan 8.270 nan 0.000 0.486 409 S N 0.953 116.683 115.700 0.050 0.000 2.404 409 S HA -0.048 4.422 4.470 0.001 0.000 0.223 409 S C 1.243 175.934 174.600 0.151 0.000 1.040 409 S CA 0.441 58.711 58.200 0.116 0.000 0.957 409 S CB 0.052 63.307 63.200 0.092 0.000 0.826 409 S HN 0.287 nan 8.310 nan 0.000 0.491 410 D N 1.638 122.108 120.400 0.116 0.000 2.265 410 D HA -0.031 4.610 4.640 0.001 0.000 0.208 410 D C 1.607 178.032 176.300 0.209 0.000 0.977 410 D CA 0.648 54.746 54.000 0.164 0.000 0.871 410 D CB -0.097 40.810 40.800 0.179 0.000 0.925 410 D HN 0.294 nan 8.370 nan 0.000 0.485 411 I N -0.323 120.261 120.570 0.024 0.000 2.270 411 I HA -0.143 4.027 4.170 0.001 0.000 0.239 411 I C 2.177 178.391 176.117 0.163 0.000 1.080 411 I CA 0.429 61.640 61.300 -0.148 0.000 1.383 411 I CB -0.987 36.839 38.000 -0.291 0.000 1.097 411 I HN -0.067 nan 8.210 nan 0.000 0.420 412 F N 2.326 122.296 119.950 0.035 0.000 2.154 412 F HA -0.251 4.276 4.527 0.001 0.000 0.301 412 F C 2.538 178.396 175.800 0.096 0.000 1.087 412 F CA 1.943 59.984 58.000 0.068 0.000 1.274 412 F CB -0.359 38.653 39.000 0.019 0.000 1.009 412 F HN 0.166 nan 8.300 nan 0.000 0.485 413 E N -0.683 119.565 120.200 0.080 0.000 2.267 413 E HA -0.268 4.083 4.350 0.001 0.000 0.197 413 E C 1.892 178.467 176.600 -0.042 0.000 0.998 413 E CA 1.190 57.586 56.400 -0.007 0.000 0.830 413 E CB -0.133 29.618 29.700 0.085 0.000 0.751 413 E HN 0.430 nan 8.360 nan 0.000 0.491 414 M N -1.063 118.565 119.600 0.046 0.000 2.492 414 M HA 0.016 4.497 4.480 0.001 0.000 0.255 414 M C 1.373 177.759 176.300 0.143 0.000 1.139 414 M CA 0.451 55.812 55.300 0.102 0.000 1.096 414 M CB 1.012 33.693 32.600 0.135 0.000 1.360 414 M HN -0.016 nan 8.290 nan 0.000 0.480 415 V N -1.977 117.953 119.914 0.027 0.000 2.949 415 V HA -0.027 4.093 4.120 0.001 0.000 0.245 415 V C 2.164 178.094 176.094 -0.272 0.000 1.086 415 V CA 1.121 63.396 62.300 -0.041 0.000 1.097 415 V CB -0.565 31.299 31.823 0.068 0.000 0.762 415 V HN 0.544 nan 8.190 nan 0.000 0.470 416 S N 1.464 116.817 115.700 -0.579 0.000 2.401 416 S HA -0.255 4.216 4.470 0.001 0.000 0.236 416 S C 0.151 174.591 174.600 -0.268 0.000 1.058 416 S CA 2.816 60.654 58.200 -0.603 0.000 1.151 416 S CB -1.456 61.396 63.200 -0.579 0.000 1.049 416 S HN 0.453 nan 8.310 nan 0.000 0.432 417 P HA -0.136 nan 4.420 nan 0.000 0.218 417 P C 1.482 178.711 177.300 -0.118 0.000 1.152 417 P CA 1.386 64.411 63.100 -0.124 0.000 0.857 417 P CB -0.180 31.456 31.700 -0.106 0.000 0.787 418 L N -1.722 119.419 121.223 -0.136 0.000 2.027 418 L HA -0.143 4.197 4.340 0.001 0.000 0.206 418 L C 2.435 179.248 176.870 -0.094 0.000 1.074 418 L CA 1.326 56.092 54.840 -0.124 0.000 0.745 418 L CB -0.807 41.168 42.059 -0.139 0.000 0.898 418 L HN -0.071 nan 8.230 nan 0.000 0.433 419 I N -0.460 120.049 120.570 -0.101 0.000 2.208 419 I HA -0.344 3.826 4.170 0.001 0.000 0.245 419 I C 2.629 178.694 176.117 -0.085 0.000 1.097 419 I CA 1.442 62.696 61.300 -0.076 0.000 1.363 419 I CB -0.382 37.591 38.000 -0.047 0.000 1.051 419 I HN 0.390 nan 8.210 nan 0.000 0.413 420 Q N 0.442 120.189 119.800 -0.088 0.000 2.079 420 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 420 Q C 2.383 178.344 176.000 -0.065 0.000 0.974 420 Q CA 1.903 57.653 55.803 -0.089 0.000 0.840 420 Q CB -0.259 28.436 28.738 -0.072 0.000 0.898 420 Q HN 0.610 nan 8.270 nan 0.000 0.430 421 S N 0.638 116.325 115.700 -0.023 0.000 2.465 421 S HA -0.096 4.374 4.470 0.001 0.000 0.241 421 S C 2.011 176.675 174.600 0.107 0.000 1.000 421 S CA 0.765 59.010 58.200 0.076 0.000 0.964 421 S CB -0.209 63.036 63.200 0.075 0.000 0.763 421 S HN 0.379 nan 8.310 nan 0.000 0.512 422 A N 1.841 124.669 122.820 0.013 0.000 1.902 422 A HA 0.109 4.430 4.320 0.001 0.000 0.217 422 A C 2.139 179.696 177.584 -0.045 0.000 1.181 422 A CA 1.455 53.492 52.037 -0.001 0.000 0.623 422 A CB -0.743 18.226 19.000 -0.051 0.000 0.818 422 A HN 0.491 nan 8.150 nan 0.000 0.443 423 L N 0.097 121.247 121.223 -0.122 0.000 2.056 423 L HA -0.127 4.214 4.340 0.001 0.000 0.207 423 L C 1.939 178.748 176.870 -0.101 0.000 1.078 423 L CA 1.810 56.547 54.840 -0.172 0.000 0.749 423 L CB -0.636 41.185 42.059 -0.395 0.000 0.901 423 L HN 0.366 nan 8.230 nan 0.000 0.433 424 D N 0.293 120.631 120.400 -0.104 0.000 2.379 424 D HA -0.010 4.631 4.640 0.001 0.000 0.243 424 D C 0.804 176.986 176.300 -0.197 0.000 1.088 424 D CA 0.909 54.833 54.000 -0.127 0.000 0.925 424 D CB -0.111 40.657 40.800 -0.054 0.000 0.888 424 D HN 0.412 nan 8.370 nan 0.000 0.529 425 G N 0.862 109.566 108.800 -0.160 0.000 2.638 425 G HA2 -0.243 3.717 3.960 0.001 0.000 0.269 425 G HA3 -0.243 3.717 3.960 0.001 0.000 0.269 425 G C -0.853 173.825 174.900 -0.369 0.000 1.141 425 G CA -0.394 44.574 45.100 -0.220 0.000 1.081 425 G HN 0.220 nan 8.290 nan 0.000 0.527 426 Y N -0.833 119.450 120.300 -0.029 0.000 2.513 426 Y HA 0.537 5.087 4.550 0.001 0.000 0.340 426 Y C 0.026 175.905 175.900 -0.036 0.000 1.055 426 Y CA -1.921 56.159 58.100 -0.032 0.000 1.020 426 Y CB 1.959 40.394 38.460 -0.043 0.000 1.301 426 Y HN 0.227 nan 8.280 nan 0.000 0.453 427 N N 2.310 121.120 118.700 0.183 0.000 2.469 427 N HA 0.413 5.153 4.740 0.001 0.000 0.239 427 N C -1.435 174.097 175.510 0.037 0.000 1.053 427 N CA -0.094 53.002 53.050 0.076 0.000 0.937 427 N CB 0.096 38.616 38.487 0.056 0.000 1.163 427 N HN 0.371 nan 8.380 nan 0.000 0.509 428 I N 2.201 122.779 120.570 0.013 0.000 2.331 428 I HA 0.271 4.441 4.170 0.001 0.000 0.292 428 I C 0.010 176.119 176.117 -0.014 0.000 0.998 428 I CA -0.604 60.681 61.300 -0.026 0.000 1.267 428 I CB 1.031 39.005 38.000 -0.043 0.000 1.386 428 I HN 0.426 nan 8.210 nan 0.000 0.476 429 C N 7.903 127.191 119.300 -0.019 0.000 2.561 429 C HA 0.857 5.318 4.460 0.001 0.000 0.319 429 C C -0.641 174.320 174.990 -0.047 0.000 1.198 429 C CA -0.687 58.352 59.018 0.035 0.000 1.665 429 C CB 0.668 28.488 27.740 0.132 0.000 2.258 429 C HN 0.854 nan 8.230 nan 0.000 0.493 430 I N 5.436 126.011 120.570 0.007 0.000 2.690 430 I HA 0.557 4.728 4.170 0.001 0.000 0.286 430 I C -1.524 174.616 176.117 0.039 0.000 1.313 430 I CA -0.450 60.761 61.300 -0.148 0.000 1.070 430 I CB 1.040 39.016 38.000 -0.040 0.000 1.323 430 I HN 0.733 nan 8.210 nan 0.000 0.432 431 F N 5.643 125.658 119.950 0.108 0.000 2.639 431 F HA 0.961 5.489 4.527 0.001 0.000 0.339 431 F C -0.202 175.720 175.800 0.204 0.000 1.071 431 F CA -1.275 56.798 58.000 0.122 0.000 0.994 431 F CB 1.278 40.331 39.000 0.088 0.000 1.341 431 F HN 0.406 nan 8.300 nan 0.000 0.498 432 A N 1.029 124.081 122.820 0.387 0.000 2.646 432 A HA 0.478 4.799 4.320 0.001 0.000 0.312 432 A C -1.492 176.278 177.584 0.311 0.000 1.245 432 A CA -0.485 51.737 52.037 0.309 0.000 0.755 432 A CB -0.576 18.508 19.000 0.139 0.000 1.132 432 A HN 0.774 nan 8.150 nan 0.000 0.458 433 Y N 1.879 122.329 120.300 0.250 0.000 2.296 433 Y HA 0.496 5.046 4.550 0.001 0.000 0.343 433 Y C 0.870 176.843 175.900 0.122 0.000 1.292 433 Y CA 1.323 59.533 58.100 0.184 0.000 1.490 433 Y CB 0.929 39.558 38.460 0.282 0.000 1.359 433 Y HN 1.262 nan 8.280 nan 0.000 0.599 434 G N 2.296 110.967 108.800 -0.214 0.000 2.317 434 G HA2 0.132 4.093 3.960 0.001 0.000 0.445 434 G HA3 0.132 4.093 3.960 0.001 0.000 0.445 434 G C -1.918 172.887 174.900 -0.159 0.000 1.486 434 G CA -0.659 44.407 45.100 -0.057 0.000 0.991 434 G HN 0.877 nan 8.290 nan 0.000 0.660 435 Q N 0.108 119.871 119.800 -0.061 0.000 2.354 435 Q HA 0.658 4.998 4.340 0.001 0.000 0.244 435 Q C 0.246 176.232 176.000 -0.023 0.000 0.969 435 Q CA -0.193 55.579 55.803 -0.052 0.000 0.885 435 Q CB 1.018 29.759 28.738 0.004 0.000 1.241 435 Q HN 0.459 nan 8.270 nan 0.000 0.461 436 S N 1.024 116.710 115.700 -0.024 0.000 2.544 436 S HA 0.325 4.795 4.470 0.001 0.000 0.290 436 S C 0.965 175.578 174.600 0.022 0.000 1.276 436 S CA 0.629 58.826 58.200 -0.005 0.000 1.075 436 S CB 0.153 63.348 63.200 -0.009 0.000 0.849 436 S HN 1.019 nan 8.310 nan 0.000 0.494 437 G N 2.112 110.929 108.800 0.028 0.000 2.176 437 G HA2 -0.308 3.653 3.960 0.001 0.000 0.232 437 G HA3 -0.308 3.653 3.960 0.001 0.000 0.232 437 G C 0.998 175.935 174.900 0.060 0.000 0.986 437 G CA 0.580 45.709 45.100 0.048 0.000 0.643 437 G HN 0.912 nan 8.290 nan 0.000 0.522 438 S N -0.804 114.919 115.700 0.039 0.000 2.362 438 S HA 0.443 4.914 4.470 0.001 0.000 0.221 438 S C 2.020 176.614 174.600 -0.009 0.000 1.032 438 S CA 1.799 60.012 58.200 0.022 0.000 0.973 438 S CB 0.258 63.473 63.200 0.024 0.000 0.849 438 S HN 2.225 nan 8.310 nan 0.000 0.465 439 G N 0.612 109.417 108.800 0.008 0.000 2.834 439 G HA2 -0.073 3.888 3.960 0.001 0.000 0.217 439 G HA3 -0.073 3.888 3.960 0.001 0.000 0.217 439 G C 0.652 175.576 174.900 0.041 0.000 0.974 439 G CA 0.095 45.205 45.100 0.017 0.000 0.826 439 G HN 0.403 nan 8.290 nan 0.000 0.584 440 K N 0.300 120.718 120.400 0.029 0.000 2.020 440 K HA -0.096 4.225 4.320 0.001 0.000 0.212 440 K C 2.441 179.041 176.600 0.001 0.000 1.050 440 K CA 2.064 58.361 56.287 0.016 0.000 0.929 440 K CB -0.395 32.126 32.500 0.035 0.000 0.714 440 K HN 0.246 nan 8.250 nan 0.000 0.443 441 T N 0.370 114.941 114.554 0.029 0.000 2.821 441 T HA -0.171 4.180 4.350 0.001 0.000 0.267 441 T C 1.606 176.313 174.700 0.012 0.000 1.046 441 T CA 1.125 63.236 62.100 0.019 0.000 1.139 441 T CB -0.368 68.519 68.868 0.031 0.000 0.871 441 T HN 0.270 nan 8.240 nan 0.000 0.454 442 Y N 1.895 122.152 120.300 -0.071 0.000 2.352 442 Y HA -0.143 4.408 4.550 0.001 0.000 0.292 442 Y C 2.402 178.223 175.900 -0.131 0.000 1.136 442 Y CA 1.118 59.168 58.100 -0.083 0.000 1.227 442 Y CB -0.397 38.021 38.460 -0.070 0.000 0.991 442 Y HN 0.125 nan 8.280 nan 0.000 0.545 443 T N 0.129 114.654 114.554 -0.048 0.000 2.814 443 T HA -0.100 4.251 4.350 0.001 0.000 0.254 443 T C 1.890 176.406 174.700 -0.307 0.000 1.037 443 T CA 1.298 63.251 62.100 -0.245 0.000 1.143 443 T CB -0.123 68.492 68.868 -0.422 0.000 0.866 443 T HN 0.164 nan 8.240 nan 0.000 0.431 444 M N 1.640 121.100 119.600 -0.233 0.000 2.066 444 M HA -0.047 4.433 4.480 0.001 0.000 0.259 444 M C 1.826 178.052 176.300 -0.123 0.000 1.074 444 M CA 1.757 56.962 55.300 -0.158 0.000 1.114 444 M CB -1.050 31.505 32.600 -0.074 0.000 1.306 444 M HN 0.143 nan 8.290 nan 0.000 0.411 445 D N -0.915 119.419 120.400 -0.111 0.000 2.232 445 D HA 0.257 4.897 4.640 0.001 0.000 0.220 445 D C 1.358 177.542 176.300 -0.193 0.000 0.982 445 D CA 1.415 55.350 54.000 -0.108 0.000 0.892 445 D CB -0.249 40.509 40.800 -0.071 0.000 1.040 445 D HN 0.433 nan 8.370 nan 0.000 0.463 446 G N -0.222 108.415 108.800 -0.270 0.000 2.548 446 G HA2 -0.062 3.898 3.960 0.001 0.000 0.208 446 G HA3 -0.062 3.898 3.960 0.001 0.000 0.208 446 G C -0.336 174.365 174.900 -0.330 0.000 1.308 446 G CA -0.219 44.575 45.100 -0.510 0.000 0.924 446 G HN 0.689 nan 8.290 nan 0.000 0.540 447 V N -2.806 116.907 119.914 -0.334 0.000 2.919 447 V HA 0.864 4.984 4.120 0.001 0.000 0.316 447 V C -0.775 175.263 176.094 -0.092 0.000 1.077 447 V CA -0.728 61.496 62.300 -0.126 0.000 0.977 447 V CB 1.862 33.675 31.823 -0.016 0.000 1.039 447 V HN 0.796 nan 8.190 nan 0.000 0.441 448 P HA -0.153 nan 4.420 nan 0.000 0.216 448 P C 1.165 178.452 177.300 -0.022 0.000 1.150 448 P CA 1.659 64.747 63.100 -0.020 0.000 0.837 448 P CB 0.450 32.154 31.700 0.007 0.000 0.786 449 E N 0.094 120.287 120.200 -0.012 0.000 2.005 449 E HA -0.103 4.248 4.350 0.001 0.000 0.198 449 E C 1.788 178.375 176.600 -0.020 0.000 1.010 449 E CA 1.034 57.432 56.400 -0.003 0.000 0.825 449 E CB -0.503 29.209 29.700 0.020 0.000 0.769 449 E HN 0.187 nan 8.360 nan 0.000 0.456 450 S N -1.264 114.413 115.700 -0.038 0.000 2.337 450 S HA 0.271 4.742 4.470 0.001 0.000 0.258 450 S C 0.691 175.218 174.600 -0.122 0.000 1.178 450 S CA -0.427 57.733 58.200 -0.068 0.000 1.023 450 S CB 0.685 63.839 63.200 -0.076 0.000 1.136 450 S HN 0.061 nan 8.310 nan 0.000 0.458 451 V N -1.332 118.475 119.914 -0.180 0.000 5.999 451 V HA 0.798 4.918 4.120 0.001 0.000 0.092 451 V C 0.588 176.529 176.094 -0.256 0.000 1.004 451 V CA 0.059 62.246 62.300 -0.188 0.000 1.274 451 V CB 0.096 31.818 31.823 -0.168 0.000 2.420 451 V HN 1.107 nan 8.190 nan 0.000 0.342 452 G N -1.005 107.652 108.800 -0.239 0.000 2.353 452 G HA2 0.312 4.272 3.960 0.001 0.000 0.308 452 G HA3 0.312 4.272 3.960 0.001 0.000 0.308 452 G C -0.174 174.622 174.900 -0.173 0.000 1.418 452 G CA -0.027 44.931 45.100 -0.237 0.000 0.966 452 G HN 0.455 nan 8.290 nan 0.000 0.638 453 V N 0.991 120.841 119.914 -0.106 0.000 2.214 453 V HA -0.187 3.934 4.120 0.001 0.000 0.247 453 V C 2.959 179.075 176.094 0.037 0.000 1.051 453 V CA 2.533 64.863 62.300 0.050 0.000 1.003 453 V CB -1.169 30.669 31.823 0.025 0.000 0.635 453 V HN 0.681 nan 8.190 nan 0.000 0.447 454 I N 0.344 120.915 120.570 0.002 0.000 2.091 454 I HA -0.249 3.921 4.170 0.001 0.000 0.240 454 I C -0.349 175.763 176.117 -0.008 0.000 1.046 454 I CA 2.207 63.517 61.300 0.017 0.000 1.306 454 I CB -1.633 36.378 38.000 0.018 0.000 1.018 454 I HN 0.380 nan 8.210 nan 0.000 0.404 455 P HA 0.013 nan 4.420 nan 0.000 0.235 455 P C 1.266 178.463 177.300 -0.171 0.000 1.177 455 P CA 1.021 64.082 63.100 -0.065 0.000 0.785 455 P CB 0.082 31.744 31.700 -0.064 0.000 0.885 456 R N -1.510 118.807 120.500 -0.306 0.000 2.210 456 R HA 0.080 4.421 4.340 0.001 0.000 0.203 456 R C 1.807 177.795 176.300 -0.521 0.000 1.010 456 R CA 1.044 56.764 56.100 -0.633 0.000 1.008 456 R CB -0.833 28.674 30.300 -1.322 0.000 0.923 456 R HN 0.093 nan 8.270 nan 0.000 0.469 457 T N 0.914 115.384 114.554 -0.139 0.000 2.759 457 T HA -0.138 4.212 4.350 0.001 0.000 0.269 457 T C 2.038 176.762 174.700 0.040 0.000 1.042 457 T CA 1.675 63.870 62.100 0.159 0.000 1.140 457 T CB -0.192 68.765 68.868 0.148 0.000 0.864 457 T HN 0.244 nan 8.240 nan 0.000 0.455 458 V N 0.975 120.889 119.914 0.000 0.000 2.358 458 V HA -0.115 4.006 4.120 0.001 0.000 0.246 458 V C 1.706 177.864 176.094 0.107 0.000 1.047 458 V CA 1.901 64.212 62.300 0.018 0.000 1.035 458 V CB -0.954 30.970 31.823 0.169 0.000 0.658 458 V HN 0.229 nan 8.190 nan 0.000 0.452 459 D N 0.235 120.679 120.400 0.074 0.000 2.350 459 D HA -0.033 4.607 4.640 0.001 0.000 0.216 459 D C 1.563 177.922 176.300 0.097 0.000 0.968 459 D CA 1.268 55.323 54.000 0.091 0.000 0.894 459 D CB 0.131 40.925 40.800 -0.010 0.000 0.909 459 D HN 0.539 nan 8.370 nan 0.000 0.520 460 L N -0.589 120.689 121.223 0.093 0.000 2.537 460 L HA 0.230 4.571 4.340 0.001 0.000 0.224 460 L C 1.380 178.244 176.870 -0.010 0.000 1.065 460 L CA 0.372 55.284 54.840 0.120 0.000 0.860 460 L CB 0.097 42.343 42.059 0.312 0.000 1.086 460 L HN -0.045 nan 8.230 nan 0.000 0.482 461 L N -1.207 119.940 121.223 -0.126 0.000 2.156 461 L HA 0.024 4.364 4.340 0.001 0.000 0.208 461 L C 1.681 178.297 176.870 -0.425 0.000 1.095 461 L CA 1.887 56.517 54.840 -0.349 0.000 0.770 461 L CB -0.473 41.274 42.059 -0.520 0.000 0.914 461 L HN 0.202 nan 8.230 nan 0.000 0.439 462 F N -1.161 118.762 119.950 -0.044 0.000 2.317 462 F HA 0.020 4.548 4.527 0.001 0.000 0.290 462 F C 2.393 178.176 175.800 -0.027 0.000 1.075 462 F CA 0.849 58.828 58.000 -0.036 0.000 1.380 462 F CB -0.804 38.196 39.000 -0.000 0.000 1.093 462 F HN 0.080 nan 8.300 nan 0.000 0.524 463 D N 0.451 120.951 120.400 0.166 0.000 2.149 463 D HA -0.165 4.476 4.640 0.001 0.000 0.198 463 D C 2.061 178.392 176.300 0.052 0.000 0.990 463 D CA 1.736 55.797 54.000 0.102 0.000 0.839 463 D CB -0.045 40.809 40.800 0.091 0.000 0.948 463 D HN 0.313 nan 8.370 nan 0.000 0.460 464 S N -0.590 115.110 115.700 -0.001 0.000 2.555 464 S HA -0.007 4.463 4.470 0.001 0.000 0.230 464 S C 2.125 176.688 174.600 -0.062 0.000 0.978 464 S CA 0.142 58.314 58.200 -0.046 0.000 0.934 464 S CB -0.320 62.816 63.200 -0.107 0.000 0.766 464 S HN 0.346 nan 8.310 nan 0.000 0.533 465 I N 0.321 120.873 120.570 -0.029 0.000 2.867 465 I HA 0.148 4.319 4.170 0.001 0.000 0.265 465 I C 1.833 178.022 176.117 0.120 0.000 1.162 465 I CA -0.129 61.203 61.300 0.052 0.000 1.471 465 I CB -0.053 38.007 38.000 0.099 0.000 1.123 465 I HN 0.229 nan 8.210 nan 0.000 0.440 474 E N 3.782 124.043 120.200 0.102 0.000 2.259 474 E HA 0.256 4.606 4.350 0.001 0.000 0.281 474 E C -1.343 175.262 176.600 0.007 0.000 1.027 474 E CA -0.255 56.197 56.400 0.087 0.000 0.838 474 E CB 1.464 31.195 29.700 0.052 0.000 1.066 474 E HN 0.246 nan 8.360 nan 0.000 0.401 475 Y N 1.126 121.531 120.300 0.175 0.000 2.338 475 Y HA 0.209 4.760 4.550 0.001 0.000 0.333 475 Y C 0.214 176.176 175.900 0.103 0.000 0.968 475 Y CA -0.903 57.266 58.100 0.114 0.000 1.123 475 Y CB 1.711 40.200 38.460 0.048 0.000 1.165 475 Y HN 0.366 nan 8.280 nan 0.000 0.452 476 E N 3.767 124.117 120.200 0.249 0.000 2.171 476 E HA 0.638 4.989 4.350 0.001 0.000 0.271 476 E C -1.522 175.168 176.600 0.150 0.000 0.916 476 E CA -0.296 56.206 56.400 0.171 0.000 0.774 476 E CB 0.862 30.634 29.700 0.120 0.000 1.128 476 E HN 0.563 nan 8.360 nan 0.000 0.403 477 I N 4.068 124.717 120.570 0.132 0.000 2.474 477 I HA 0.386 4.556 4.170 0.001 0.000 0.294 477 I C -0.244 175.928 176.117 0.091 0.000 1.005 477 I CA -1.155 60.199 61.300 0.091 0.000 1.113 477 I CB 1.767 39.809 38.000 0.070 0.000 1.289 477 I HN 0.214 nan 8.210 nan 0.000 0.436 478 K N 5.477 125.915 120.400 0.063 0.000 2.423 478 K HA 0.523 4.844 4.320 0.001 0.000 0.234 478 K C -0.357 176.270 176.600 0.046 0.000 1.051 478 K CA -0.387 55.939 56.287 0.064 0.000 1.021 478 K CB 1.517 34.045 32.500 0.046 0.000 1.474 478 K HN 0.715 nan 8.250 nan 0.000 0.474 479 A N 1.846 124.720 122.820 0.091 0.000 2.483 479 A HA 0.424 4.745 4.320 0.001 0.000 0.238 479 A C -0.064 177.527 177.584 0.011 0.000 1.070 479 A CA 0.460 52.528 52.037 0.051 0.000 0.770 479 A CB 0.262 19.410 19.000 0.247 0.000 1.008 479 A HN 0.513 nan 8.150 nan 0.000 0.497 480 T N 1.374 115.782 114.554 -0.243 0.000 3.105 480 T HA 0.552 4.903 4.350 0.001 0.000 0.321 480 T C -1.308 173.130 174.700 -0.436 0.000 1.135 480 T CA -0.115 61.896 62.100 -0.149 0.000 1.053 480 T CB 0.543 69.360 68.868 -0.085 0.000 1.133 480 T HN 0.393 nan 8.240 nan 0.000 0.463 481 F N 3.316 123.290 119.950 0.039 0.000 2.551 481 F HA 0.863 5.391 4.527 0.001 0.000 0.316 481 F C -0.149 175.680 175.800 0.048 0.000 1.089 481 F CA -1.097 56.926 58.000 0.038 0.000 0.915 481 F CB 1.700 40.717 39.000 0.028 0.000 1.186 481 F HN 0.547 nan 8.300 nan 0.000 0.456 482 L N -0.649 120.698 121.223 0.206 0.000 2.765 482 L HA 0.844 5.185 4.340 0.001 0.000 0.263 482 L C -1.639 175.312 176.870 0.135 0.000 1.068 482 L CA -0.936 53.997 54.840 0.155 0.000 0.903 482 L CB 2.592 44.707 42.059 0.093 0.000 1.512 482 L HN 0.647 nan 8.230 nan 0.000 0.404 483 E N 0.242 120.502 120.200 0.099 0.000 2.412 483 E HA 0.669 5.019 4.350 0.001 0.000 0.279 483 E C -1.947 174.563 176.600 -0.150 0.000 0.984 483 E CA -0.786 55.642 56.400 0.047 0.000 0.788 483 E CB 2.999 32.791 29.700 0.153 0.000 1.277 483 E HN 0.710 nan 8.360 nan 0.000 0.455 484 I N 4.352 124.826 120.570 -0.161 0.000 2.542 484 I HA 0.191 4.361 4.170 0.001 0.000 0.278 484 I C -0.559 175.392 176.117 -0.277 0.000 1.069 484 I CA -0.497 60.639 61.300 -0.274 0.000 1.100 484 I CB 0.884 38.794 38.000 -0.151 0.000 1.204 484 I HN 0.650 nan 8.210 nan 0.000 0.470 485 Y N 6.383 126.462 120.300 -0.368 0.000 2.201 485 Y HA 0.153 4.703 4.550 0.001 0.000 0.274 485 Y C 1.380 177.178 175.900 -0.171 0.000 1.085 485 Y CA 1.123 59.106 58.100 -0.194 0.000 1.079 485 Y CB 0.341 38.789 38.460 -0.019 0.000 1.017 485 Y HN 0.431 nan 8.280 nan 0.000 0.480 486 N N 0.598 119.356 118.700 0.097 0.000 2.332 486 N HA -0.033 4.708 4.740 0.001 0.000 0.282 486 N C -0.028 175.433 175.510 -0.080 0.000 1.288 486 N CA 0.042 53.107 53.050 0.025 0.000 0.949 486 N CB 0.012 38.567 38.487 0.114 0.000 1.108 486 N HN 0.178 nan 8.380 nan 0.000 0.542 487 E N 0.522 120.687 120.200 -0.058 0.000 2.330 487 E HA 0.142 4.493 4.350 0.001 0.000 0.210 487 E C -0.978 175.583 176.600 -0.064 0.000 1.256 487 E CA -0.200 56.161 56.400 -0.064 0.000 1.346 487 E CB -0.511 29.174 29.700 -0.024 0.000 1.308 487 E HN 0.247 nan 8.360 nan 0.000 0.441 488 V N 0.218 120.057 119.914 -0.125 0.000 2.815 488 V HA 0.452 4.573 4.120 0.001 0.000 0.314 488 V C -0.544 175.377 176.094 -0.289 0.000 1.064 488 V CA -1.043 61.181 62.300 -0.126 0.000 0.952 488 V CB 1.531 33.338 31.823 -0.026 0.000 1.020 488 V HN 0.175 nan 8.190 nan 0.000 0.439 489 L N 5.750 126.890 121.223 -0.139 0.000 2.375 489 L HA 0.490 4.831 4.340 0.001 0.000 0.271 489 L C -0.490 176.407 176.870 0.046 0.000 1.107 489 L CA -0.118 54.657 54.840 -0.109 0.000 0.806 489 L CB 0.890 42.946 42.059 -0.006 0.000 1.146 489 L HN 0.663 nan 8.230 nan 0.000 0.447 490 Y N -0.953 119.374 120.300 0.045 0.000 3.258 490 Y HA 0.206 4.756 4.550 0.001 0.000 0.311 490 Y C 0.673 176.599 175.900 0.044 0.000 1.587 490 Y CA -1.165 56.957 58.100 0.037 0.000 0.925 490 Y CB 0.561 39.041 38.460 0.033 0.000 1.323 490 Y HN 0.625 nan 8.280 nan 0.000 0.719 491 D N -0.274 120.271 120.400 0.242 0.000 3.215 491 D HA -0.290 4.351 4.640 0.001 0.000 0.194 491 D C 0.488 176.851 176.300 0.105 0.000 1.369 491 D CA 1.235 55.316 54.000 0.135 0.000 1.068 491 D CB -0.601 40.298 40.800 0.165 0.000 0.604 491 D HN 0.349 nan 8.370 nan 0.000 0.683 492 L N 0.513 121.800 121.223 0.107 0.000 2.622 492 L HA 0.160 4.501 4.340 0.001 0.000 0.233 492 L C 0.780 177.701 176.870 0.085 0.000 1.156 492 L CA 0.810 55.703 54.840 0.089 0.000 0.866 492 L CB -0.464 41.656 42.059 0.103 0.000 0.980 492 L HN 0.178 nan 8.230 nan 0.000 0.448 493 L N -3.206 118.074 121.223 0.095 0.000 2.421 493 L HA 0.382 4.723 4.340 0.001 0.000 0.267 493 L C 1.260 178.174 176.870 0.073 0.000 1.036 493 L CA -0.901 53.984 54.840 0.076 0.000 0.829 493 L CB 0.643 42.743 42.059 0.070 0.000 1.437 493 L HN -0.180 nan 8.230 nan 0.000 0.488 518 T N -1.094 113.486 114.554 0.043 0.000 2.555 518 T HA 0.809 5.160 4.350 0.001 0.000 0.234 518 T C -0.553 174.189 174.700 0.070 0.000 0.837 518 T CA -0.342 61.788 62.100 0.050 0.000 1.163 518 T CB 1.588 70.482 68.868 0.043 0.000 1.556 518 T HN 0.687 nan 8.240 nan 0.000 0.520 519 E N -0.183 120.063 120.200 0.076 0.000 2.538 519 E HA 0.730 5.080 4.350 0.001 0.000 0.232 519 E C -1.116 175.548 176.600 0.106 0.000 0.830 519 E CA -1.000 55.463 56.400 0.105 0.000 0.916 519 E CB 0.449 30.215 29.700 0.111 0.000 1.567 519 E HN 0.791 nan 8.360 nan 0.000 0.389 520 E N -0.895 119.389 120.200 0.140 0.000 2.312 520 E HA 0.451 4.801 4.350 0.001 0.000 0.267 520 E C -1.032 175.667 176.600 0.165 0.000 0.894 520 E CA -1.145 55.343 56.400 0.146 0.000 0.773 520 E CB 2.103 31.909 29.700 0.177 0.000 1.241 520 E HN 0.469 nan 8.360 nan 0.000 0.432 521 T N 0.383 115.016 114.554 0.131 0.000 2.913 521 T HA 0.288 4.639 4.350 0.001 0.000 0.287 521 T C -0.257 174.512 174.700 0.114 0.000 1.008 521 T CA -0.584 61.583 62.100 0.111 0.000 1.067 521 T CB 0.679 69.584 68.868 0.061 0.000 0.996 521 T HN 0.166 nan 8.240 nan 0.000 0.513 522 V N 6.172 126.163 119.914 0.129 0.000 2.649 522 V HA 0.304 4.425 4.120 0.001 0.000 0.292 522 V C 0.885 176.945 176.094 -0.057 0.000 1.055 522 V CA -0.085 62.298 62.300 0.139 0.000 1.023 522 V CB 1.168 33.173 31.823 0.303 0.000 0.992 522 V HN 0.860 nan 8.190 nan 0.000 0.480 523 L N 1.545 122.590 121.223 -0.297 0.000 2.614 523 L HA 0.477 4.818 4.340 0.001 0.000 0.185 523 L C 0.240 177.035 176.870 -0.125 0.000 1.098 523 L CA 0.315 55.015 54.840 -0.234 0.000 0.852 523 L CB 0.359 42.182 42.059 -0.392 0.000 1.213 523 L HN 0.623 nan 8.230 nan 0.000 0.491 524 D N -1.561 118.775 120.400 -0.107 0.000 2.601 524 D HA 0.282 4.923 4.640 0.001 0.000 0.230 524 D C -2.063 174.101 176.300 -0.227 0.000 1.106 524 D CA -1.808 52.081 54.000 -0.185 0.000 0.873 524 D CB 2.599 43.338 40.800 -0.102 0.000 1.515 524 D HN -0.284 nan 8.370 nan 0.000 0.468 525 P HA -0.168 nan 4.420 nan 0.000 0.217 525 P C 0.742 178.014 177.300 -0.048 0.000 1.151 525 P CA 1.214 64.051 63.100 -0.438 0.000 0.849 525 P CB 0.193 31.621 31.700 -0.452 0.000 0.787 526 N N -1.590 117.084 118.700 -0.043 0.000 2.171 526 N HA -0.199 4.541 4.740 0.001 0.000 0.184 526 N C 1.943 177.507 175.510 0.090 0.000 1.021 526 N CA 0.990 54.049 53.050 0.014 0.000 0.854 526 N CB -0.750 37.722 38.487 -0.026 0.000 0.994 526 N HN 0.142 nan 8.380 nan 0.000 0.426 527 H N -0.116 118.964 119.070 0.017 0.000 2.387 527 H HA -0.096 4.461 4.556 0.001 0.000 0.299 527 H C 1.829 177.247 175.328 0.150 0.000 1.090 527 H CA 1.355 57.453 56.048 0.083 0.000 1.332 527 H CB -0.180 29.614 29.762 0.054 0.000 1.386 527 H HN 0.333 nan 8.280 nan 0.000 0.516 528 L N 1.218 122.614 121.223 0.287 0.000 2.127 528 L HA 0.007 4.348 4.340 0.001 0.000 0.203 528 L C 2.683 179.668 176.870 0.191 0.000 1.080 528 L CA 1.202 56.217 54.840 0.291 0.000 0.768 528 L CB -0.690 41.634 42.059 0.443 0.000 0.924 528 L HN 0.053 nan 8.230 nan 0.000 0.444 529 R N -1.361 119.244 120.500 0.176 0.000 2.293 529 R HA -0.221 4.120 4.340 0.001 0.000 0.219 529 R C 1.832 178.206 176.300 0.124 0.000 1.091 529 R CA 1.597 57.778 56.100 0.136 0.000 1.004 529 R CB -0.385 29.977 30.300 0.103 0.000 0.865 529 R HN 0.613 nan 8.270 nan 0.000 0.469 530 H N -0.660 118.396 119.070 -0.025 0.000 2.422 530 H HA 0.077 4.633 4.556 0.001 0.000 0.303 530 H C 1.754 177.011 175.328 -0.119 0.000 1.033 530 H CA 0.536 56.535 56.048 -0.081 0.000 1.335 530 H CB -0.195 29.489 29.762 -0.129 0.000 1.458 530 H HN -0.009 nan 8.280 nan 0.000 0.556 531 L N 0.610 121.699 121.223 -0.223 0.000 2.129 531 L HA -0.189 4.152 4.340 0.001 0.000 0.212 531 L C 2.227 178.819 176.870 -0.464 0.000 1.087 531 L CA 1.886 56.522 54.840 -0.339 0.000 0.757 531 L CB -0.910 41.024 42.059 -0.208 0.000 0.896 531 L HN 0.521 nan 8.230 nan 0.000 0.434 532 M N -1.697 117.754 119.600 -0.248 0.000 2.123 532 M HA -0.217 4.263 4.480 0.001 0.000 0.263 532 M C 2.319 178.449 176.300 -0.283 0.000 1.069 532 M CA 1.419 56.550 55.300 -0.282 0.000 1.133 532 M CB -0.478 32.212 32.600 0.150 0.000 1.356 532 M HN 0.283 nan 8.290 nan 0.000 0.415 533 H N -0.329 118.589 119.070 -0.253 0.000 2.421 533 H HA -0.102 4.454 4.556 0.001 0.000 0.298 533 H C 1.472 176.619 175.328 -0.302 0.000 1.087 533 H CA 2.023 57.940 56.048 -0.219 0.000 1.330 533 H CB -0.175 29.493 29.762 -0.156 0.000 1.388 533 H HN 0.365 nan 8.280 nan 0.000 0.526 534 T N 0.542 114.940 114.554 -0.260 0.000 2.746 534 T HA -0.083 4.268 4.350 0.001 0.000 0.267 534 T C 2.246 176.773 174.700 -0.288 0.000 1.039 534 T CA 1.397 63.320 62.100 -0.296 0.000 1.142 534 T CB -0.455 68.165 68.868 -0.413 0.000 0.866 534 T HN 0.488 nan 8.240 nan 0.000 0.444 535 A N 1.751 124.311 122.820 -0.433 0.000 1.897 535 A HA -0.037 4.284 4.320 0.001 0.000 0.215 535 A C 2.152 179.611 177.584 -0.208 0.000 1.181 535 A CA 0.968 52.784 52.037 -0.368 0.000 0.620 535 A CB -0.262 18.342 19.000 -0.660 0.000 0.821 535 A HN 0.186 nan 8.150 nan 0.000 0.443 536 K N -0.962 119.300 120.400 -0.229 0.000 2.520 536 K HA -0.014 4.307 4.320 0.001 0.000 0.197 536 K C 0.608 177.105 176.600 -0.173 0.000 1.043 536 K CA 0.444 56.626 56.287 -0.175 0.000 0.944 536 K CB -0.536 31.827 32.500 -0.227 0.000 0.770 536 K HN 0.479 nan 8.250 nan 0.000 0.480 537 M N 0.161 119.658 119.600 -0.172 0.000 2.154 537 M HA 0.075 4.556 4.480 0.001 0.000 0.251 537 M C 0.567 176.817 176.300 -0.083 0.000 1.200 537 M CA 0.253 55.481 55.300 -0.120 0.000 0.967 537 M CB 0.274 32.820 32.600 -0.091 0.000 1.362 537 M HN 0.291 nan 8.290 nan 0.000 0.522 538 N N 0.938 119.599 118.700 -0.065 0.000 2.738 538 N HA -0.207 4.534 4.740 0.001 0.000 0.249 538 N C -1.266 174.219 175.510 -0.041 0.000 1.047 538 N CA 0.345 53.360 53.050 -0.058 0.000 0.707 538 N CB -0.123 38.325 38.487 -0.065 0.000 0.937 538 N HN 0.562 nan 8.380 nan 0.000 0.545 550 S N -1.168 114.575 115.700 0.073 0.000 2.830 550 S HA 0.299 4.769 4.470 0.001 0.000 0.249 550 S C 0.394 175.066 174.600 0.120 0.000 1.084 550 S CA 0.047 58.302 58.200 0.093 0.000 0.852 550 S CB 1.045 64.275 63.200 0.049 0.000 0.802 550 S HN 0.095 nan 8.310 nan 0.000 0.481 551 S N 2.330 118.071 115.700 0.068 0.000 2.080 551 S HA 0.475 4.945 4.470 0.001 0.000 0.162 551 S C -0.257 174.339 174.600 -0.007 0.000 1.618 551 S CA -0.704 57.528 58.200 0.054 0.000 1.200 551 S CB 0.379 63.602 63.200 0.039 0.000 1.135 551 S HN 0.281 nan 8.310 nan 0.000 0.455 552 R N 1.756 122.216 120.500 -0.067 0.000 2.831 552 R HA 0.240 4.580 4.340 0.001 0.000 0.337 552 R C -0.254 175.856 176.300 -0.316 0.000 1.200 552 R CA -0.117 55.869 56.100 -0.190 0.000 1.088 552 R CB -0.045 30.098 30.300 -0.261 0.000 1.397 552 R HN 0.512 nan 8.270 nan 0.000 0.581 553 S N -0.083 115.500 115.700 -0.195 0.000 2.542 553 S HA 0.470 4.940 4.470 0.001 0.000 0.293 553 S C -0.473 174.047 174.600 -0.133 0.000 1.089 553 S CA -1.016 57.027 58.200 -0.263 0.000 0.961 553 S CB 1.798 64.984 63.200 -0.024 0.000 1.062 553 S HN 0.207 nan 8.310 nan 0.000 0.483 554 H N 1.176 120.228 119.070 -0.031 0.000 2.580 554 H HA 0.579 5.135 4.556 0.001 0.000 0.322 554 H C -0.048 175.289 175.328 0.016 0.000 1.082 554 H CA -0.542 55.498 56.048 -0.013 0.000 1.383 554 H CB 0.902 30.645 29.762 -0.032 0.000 1.450 554 H HN 0.876 nan 8.280 nan 0.000 0.505 555 A N 4.904 127.817 122.820 0.155 0.000 2.690 555 A HA 0.427 4.748 4.320 0.001 0.000 0.342 555 A C 0.140 177.788 177.584 0.107 0.000 1.410 555 A CA -0.596 51.513 52.037 0.120 0.000 0.958 555 A CB -0.327 18.737 19.000 0.106 0.000 1.153 555 A HN 0.439 nan 8.150 nan 0.000 0.497 556 V N 1.366 121.335 119.914 0.092 0.000 3.083 556 V HA 0.597 4.718 4.120 0.001 0.000 0.306 556 V C 0.556 176.651 176.094 0.002 0.000 1.077 556 V CA -0.004 62.326 62.300 0.051 0.000 1.073 556 V CB 1.563 33.408 31.823 0.037 0.000 1.081 556 V HN 0.770 nan 8.190 nan 0.000 0.474 557 T N 2.928 117.439 114.554 -0.072 0.000 3.755 557 T HA 0.254 4.605 4.350 0.001 0.000 0.327 557 T C -0.604 173.954 174.700 -0.236 0.000 0.801 557 T CA -0.840 61.104 62.100 -0.261 0.000 1.026 557 T CB 0.494 69.202 68.868 -0.266 0.000 1.040 557 T HN 0.661 nan 8.240 nan 0.000 0.470 558 K N 2.258 122.516 120.400 -0.235 0.000 2.107 558 K HA 0.725 5.045 4.320 0.001 0.000 0.251 558 K C -0.374 176.123 176.600 -0.171 0.000 1.012 558 K CA -0.796 55.402 56.287 -0.149 0.000 0.920 558 K CB 1.171 33.615 32.500 -0.093 0.000 1.033 558 K HN 0.378 nan 8.250 nan 0.000 0.478 559 L N 1.813 122.976 121.223 -0.100 0.000 2.487 559 L HA 0.139 4.480 4.340 0.001 0.000 0.261 559 L C -0.688 176.153 176.870 -0.048 0.000 1.223 559 L CA -0.268 54.522 54.840 -0.083 0.000 0.883 559 L CB 1.463 43.464 42.059 -0.097 0.000 1.065 559 L HN 0.713 nan 8.230 nan 0.000 0.488 560 E N 2.715 122.901 120.200 -0.023 0.000 2.373 560 E HA 0.428 4.779 4.350 0.001 0.000 0.267 560 E C -1.106 175.500 176.600 0.010 0.000 1.032 560 E CA -0.217 56.181 56.400 -0.002 0.000 0.889 560 E CB 0.976 30.683 29.700 0.012 0.000 0.984 560 E HN 0.412 nan 8.360 nan 0.000 0.425 561 L N 4.481 125.715 121.223 0.020 0.000 2.342 561 L HA 0.513 4.854 4.340 0.001 0.000 0.271 561 L C -0.456 176.483 176.870 0.116 0.000 1.008 561 L CA -1.163 53.711 54.840 0.055 0.000 0.818 561 L CB 1.526 43.588 42.059 0.005 0.000 1.296 561 L HN 0.474 nan 8.230 nan 0.000 0.427 562 I N 1.428 122.115 120.570 0.196 0.000 2.466 562 I HA 0.420 4.590 4.170 0.001 0.000 0.289 562 I C 0.250 176.468 176.117 0.167 0.000 1.026 562 I CA -0.368 61.031 61.300 0.165 0.000 1.078 562 I CB 1.656 39.731 38.000 0.125 0.000 1.249 562 I HN 0.624 nan 8.210 nan 0.000 0.429 563 G N 5.745 114.629 108.800 0.140 0.000 2.468 563 G HA2 0.534 4.494 3.960 0.001 0.000 0.315 563 G HA3 0.534 4.494 3.960 0.001 0.000 0.315 563 G C 0.371 175.567 174.900 0.494 0.000 1.203 563 G CA -0.317 44.914 45.100 0.217 0.000 0.962 563 G HN 0.439 nan 8.290 nan 0.000 0.476 564 R N 0.632 121.360 120.500 0.380 0.000 1.904 564 R HA 0.237 4.578 4.340 0.001 0.000 0.178 564 R C 0.449 176.511 176.300 -0.395 0.000 1.718 564 R CA -0.109 55.999 56.100 0.013 0.000 1.331 564 R CB -0.926 29.374 30.300 0.000 0.000 1.089 564 R HN 0.822 nan 8.270 nan 0.000 0.479 565 H N -0.163 118.531 119.070 -0.626 0.000 3.195 565 H HA -0.131 4.426 4.556 0.001 0.000 0.330 565 H C -1.130 173.903 175.328 -0.492 0.000 1.015 565 H CA -0.035 55.543 56.048 -0.784 0.000 1.043 565 H CB -0.643 28.076 29.762 -1.739 0.000 1.581 565 H HN 0.594 nan 8.280 nan 0.000 0.365 571 I N 2.652 123.267 120.570 0.076 0.000 2.542 571 I HA 0.294 4.465 4.170 0.001 0.000 0.278 571 I C -0.467 175.719 176.117 0.115 0.000 1.069 571 I CA -0.857 60.512 61.300 0.115 0.000 1.100 571 I CB 1.685 39.728 38.000 0.072 0.000 1.204 571 I HN 0.149 nan 8.210 nan 0.000 0.470 572 S N 5.228 121.027 115.700 0.166 0.000 2.537 572 S HA 0.492 4.963 4.470 0.001 0.000 0.286 572 S C -0.284 174.354 174.600 0.063 0.000 1.299 572 S CA -0.440 57.809 58.200 0.081 0.000 1.067 572 S CB 1.069 64.297 63.200 0.046 0.000 0.864 572 S HN 0.306 nan 8.310 nan 0.000 0.494 573 V N 2.863 122.792 119.914 0.024 0.000 2.638 573 V HA 0.863 4.984 4.120 0.001 0.000 0.306 573 V C 0.513 176.612 176.094 0.008 0.000 1.052 573 V CA -0.239 62.078 62.300 0.030 0.000 0.885 573 V CB 1.733 33.574 31.823 0.029 0.000 0.999 573 V HN 1.240 nan 8.190 nan 0.000 0.424 574 G N 2.077 110.886 108.800 0.015 0.000 2.746 574 G HA2 0.664 4.624 3.960 0.001 0.000 0.297 574 G HA3 0.664 4.624 3.960 0.001 0.000 0.297 574 G C -0.860 174.042 174.900 0.004 0.000 1.426 574 G CA -0.339 44.770 45.100 0.014 0.000 0.989 574 G HN 0.893 nan 8.290 nan 0.000 0.520 575 S N 0.391 116.095 115.700 0.006 0.000 2.501 575 S HA 0.674 5.144 4.470 0.001 0.000 0.301 575 S C -0.166 174.425 174.600 -0.016 0.000 1.096 575 S CA -0.803 57.391 58.200 -0.010 0.000 1.063 575 S CB 1.671 64.867 63.200 -0.007 0.000 1.042 575 S HN 0.522 nan 8.310 nan 0.000 0.494 576 I N 2.945 123.495 120.570 -0.034 0.000 2.448 576 I HA 0.188 4.358 4.170 0.001 0.000 0.284 576 I C -0.031 176.070 176.117 -0.028 0.000 1.135 576 I CA -0.629 60.651 61.300 -0.033 0.000 1.207 576 I CB -0.330 37.641 38.000 -0.049 0.000 1.548 576 I HN 0.615 nan 8.210 nan 0.000 0.543 577 N N 5.521 124.216 118.700 -0.008 0.000 2.353 577 N HA 0.164 4.904 4.740 0.001 0.000 0.248 577 N C -0.501 175.026 175.510 0.029 0.000 1.240 577 N CA 0.512 53.566 53.050 0.007 0.000 0.862 577 N CB 1.396 39.909 38.487 0.042 0.000 1.086 577 N HN 0.430 nan 8.380 nan 0.000 0.453 578 L N 2.115 123.351 121.223 0.023 0.000 2.485 578 L HA 0.322 4.663 4.340 0.001 0.000 0.260 578 L C -0.749 176.167 176.870 0.076 0.000 0.998 578 L CA -0.658 54.211 54.840 0.049 0.000 0.883 578 L CB 1.543 43.607 42.059 0.009 0.000 1.196 578 L HN 0.113 nan 8.230 nan 0.000 0.443 579 V N 0.765 120.770 119.914 0.151 0.000 2.547 579 V HA 0.411 4.532 4.120 0.001 0.000 0.299 579 V C -0.401 175.794 176.094 0.168 0.000 1.040 579 V CA -0.483 61.906 62.300 0.148 0.000 0.913 579 V CB 2.266 34.171 31.823 0.137 0.000 0.992 579 V HN 0.568 nan 8.190 nan 0.000 0.449 580 D N 4.113 124.590 120.400 0.128 0.000 2.408 580 D HA 0.335 4.975 4.640 0.001 0.000 0.261 580 D C -0.117 176.258 176.300 0.124 0.000 1.190 580 D CA -0.330 53.741 54.000 0.119 0.000 0.910 580 D CB 0.872 41.724 40.800 0.088 0.000 1.097 580 D HN 0.383 nan 8.370 nan 0.000 0.522 581 L N 1.755 123.041 121.223 0.105 0.000 2.489 581 L HA 0.092 4.432 4.340 0.001 0.000 0.285 581 L C 1.961 178.908 176.870 0.127 0.000 1.259 581 L CA -0.201 54.683 54.840 0.074 0.000 0.828 581 L CB 0.373 42.418 42.059 -0.023 0.000 1.094 581 L HN 0.387 nan 8.230 nan 0.000 0.524 582 A N 1.639 124.592 122.820 0.222 0.000 1.826 582 A HA 0.362 4.682 4.320 0.001 0.000 0.214 582 A C 0.910 178.464 177.584 -0.050 0.000 1.212 582 A CA 1.163 53.236 52.037 0.060 0.000 0.605 582 A CB -0.495 18.504 19.000 -0.001 0.000 0.861 582 A HN 0.979 nan 8.150 nan 0.000 0.447 583 G N -1.891 106.831 108.800 -0.131 0.000 2.088 583 G HA2 0.322 4.283 3.960 0.001 0.000 0.222 583 G HA3 0.322 4.283 3.960 0.001 0.000 0.222 583 G C -0.306 174.459 174.900 -0.226 0.000 1.690 583 G CA 0.341 45.316 45.100 -0.209 0.000 0.923 583 G HN 0.772 nan 8.290 nan 0.000 0.730 584 S N 1.273 116.763 115.700 -0.349 0.000 2.704 584 S HA 0.292 4.763 4.470 0.001 0.000 0.241 584 S C 0.903 175.432 174.600 -0.120 0.000 1.264 584 S CA -0.056 58.007 58.200 -0.228 0.000 1.236 584 S CB -0.331 62.715 63.200 -0.257 0.000 0.928 584 S HN 0.734 nan 8.310 nan 0.000 0.492 585 E N 0.989 121.136 120.200 -0.089 0.000 2.345 585 E HA 0.194 4.544 4.350 0.001 0.000 0.259 585 E C -0.226 176.363 176.600 -0.019 0.000 1.117 585 E CA -0.546 55.833 56.400 -0.035 0.000 0.913 585 E CB 0.388 30.076 29.700 -0.021 0.000 1.057 585 E HN 0.386 nan 8.360 nan 0.000 0.432 586 S N 2.407 118.110 115.700 0.004 0.000 2.887 586 S HA 0.057 4.528 4.470 0.001 0.000 0.337 586 S C -1.314 173.286 174.600 -0.001 0.000 1.209 586 S CA -0.983 57.222 58.200 0.009 0.000 1.186 586 S CB -0.904 62.311 63.200 0.024 0.000 0.925 586 S HN 0.493 nan 8.310 nan 0.000 0.522 601 R N 0.529 120.987 120.500 -0.069 0.000 2.593 601 R HA 0.388 4.728 4.340 0.001 0.000 0.258 601 R C -0.038 176.253 176.300 -0.016 0.000 1.410 601 R CA -0.347 55.729 56.100 -0.040 0.000 1.537 601 R CB -0.357 29.923 30.300 -0.033 0.000 1.362 601 R HN -0.038 nan 8.270 nan 0.000 0.734 602 S N 0.210 115.918 115.700 0.012 0.000 2.425 602 S HA 0.142 4.613 4.470 0.001 0.000 0.225 602 S C 1.386 176.009 174.600 0.039 0.000 1.024 602 S CA 0.398 58.632 58.200 0.057 0.000 0.951 602 S CB -0.010 63.291 63.200 0.169 0.000 0.796 602 S HN 0.525 nan 8.310 nan 0.000 0.498 603 L N 1.339 122.582 121.223 0.033 0.000 2.127 603 L HA -0.069 4.271 4.340 0.001 0.000 0.211 603 L C 2.756 179.604 176.870 -0.036 0.000 1.089 603 L CA 1.385 56.212 54.840 -0.021 0.000 0.757 603 L CB -0.568 41.464 42.059 -0.046 0.000 0.899 603 L HN 0.382 nan 8.230 nan 0.000 0.434 604 S N -0.337 115.346 115.700 -0.029 0.000 2.419 604 S HA -0.222 4.249 4.470 0.001 0.000 0.233 604 S C 1.838 176.426 174.600 -0.019 0.000 1.016 604 S CA 1.540 59.723 58.200 -0.028 0.000 0.974 604 S CB -0.033 63.155 63.200 -0.019 0.000 0.786 604 S HN 0.412 nan 8.310 nan 0.000 0.492 605 E N 0.520 120.711 120.200 -0.016 0.000 2.385 605 E HA 0.184 4.535 4.350 0.001 0.000 0.194 605 E C 1.725 178.313 176.600 -0.021 0.000 1.013 605 E CA 0.219 56.610 56.400 -0.016 0.000 0.866 605 E CB -0.286 29.407 29.700 -0.011 0.000 0.832 605 E HN 0.547 nan 8.360 nan 0.000 0.500 606 L N 0.193 121.403 121.223 -0.023 0.000 2.131 606 L HA -0.100 4.241 4.340 0.001 0.000 0.206 606 L C 2.283 179.182 176.870 0.049 0.000 1.087 606 L CA 1.771 56.602 54.840 -0.015 0.000 0.767 606 L CB -0.519 41.514 42.059 -0.043 0.000 0.917 606 L HN 0.360 nan 8.230 nan 0.000 0.441 607 T N -2.835 111.754 114.554 0.057 0.000 2.777 607 T HA -0.164 4.187 4.350 0.001 0.000 0.266 607 T C 1.646 176.399 174.700 0.087 0.000 1.040 607 T CA 1.321 63.526 62.100 0.176 0.000 1.141 607 T CB -0.505 68.430 68.868 0.111 0.000 0.868 607 T HN 0.295 nan 8.240 nan 0.000 0.444 608 N N 1.419 120.133 118.700 0.023 0.000 2.348 608 N HA -0.049 4.691 4.740 0.001 0.000 0.185 608 N C 1.893 177.368 175.510 -0.057 0.000 1.019 608 N CA 1.035 54.077 53.050 -0.013 0.000 0.880 608 N CB -0.555 37.916 38.487 -0.026 0.000 0.965 608 N HN 0.391 nan 8.380 nan 0.000 0.437 609 V N 1.695 121.569 119.914 -0.067 0.000 2.283 609 V HA -0.135 3.986 4.120 0.001 0.000 0.243 609 V C 2.343 178.369 176.094 -0.113 0.000 1.039 609 V CA 0.884 63.088 62.300 -0.160 0.000 1.016 609 V CB -0.302 31.448 31.823 -0.122 0.000 0.650 609 V HN 0.125 nan 8.190 nan 0.000 0.449 610 I N 0.165 120.724 120.570 -0.017 0.000 2.118 610 I HA -0.284 3.887 4.170 0.001 0.000 0.241 610 I C 2.455 178.553 176.117 -0.033 0.000 1.070 610 I CA 1.939 63.232 61.300 -0.012 0.000 1.327 610 I CB -1.329 36.678 38.000 0.012 0.000 1.034 610 I HN 0.275 nan 8.210 nan 0.000 0.405 611 L N 0.583 121.795 121.223 -0.017 0.000 2.079 611 L HA -0.190 4.151 4.340 0.001 0.000 0.210 611 L C 2.672 179.516 176.870 -0.043 0.000 1.081 611 L CA 1.359 56.187 54.840 -0.020 0.000 0.752 611 L CB -0.651 41.405 42.059 -0.004 0.000 0.896 611 L HN 0.227 nan 8.230 nan 0.000 0.433 612 A N -0.289 122.484 122.820 -0.078 0.000 2.066 612 A HA -0.042 4.278 4.320 0.001 0.000 0.218 612 A C 2.109 179.638 177.584 -0.092 0.000 1.157 612 A CA 0.796 52.771 52.037 -0.103 0.000 0.670 612 A CB -0.494 18.396 19.000 -0.184 0.000 0.804 612 A HN 0.394 nan 8.150 nan 0.000 0.453 613 L N -1.176 119.999 121.223 -0.081 0.000 2.551 613 L HA -0.070 4.271 4.340 0.001 0.000 0.228 613 L C 1.645 178.502 176.870 -0.021 0.000 1.153 613 L CA 0.245 55.062 54.840 -0.038 0.000 0.851 613 L CB -0.213 41.837 42.059 -0.016 0.000 0.959 613 L HN 0.325 nan 8.230 nan 0.000 0.451 614 L N -2.135 119.072 121.223 -0.027 0.000 2.777 614 L HA 0.144 4.485 4.340 0.001 0.000 0.172 614 L C 1.130 177.991 176.870 -0.015 0.000 1.179 614 L CA 0.523 55.352 54.840 -0.019 0.000 0.859 614 L CB -0.377 41.670 42.059 -0.020 0.000 1.269 614 L HN 0.148 nan 8.230 nan 0.000 0.511 615 Q N -0.577 119.212 119.800 -0.018 0.000 2.293 615 Q HA 0.284 4.624 4.340 0.001 0.000 0.216 615 Q C -0.537 175.453 176.000 -0.016 0.000 1.003 615 Q CA -0.891 54.904 55.803 -0.013 0.000 0.995 615 Q CB 0.681 29.412 28.738 -0.011 0.000 1.172 615 Q HN -0.039 nan 8.270 nan 0.000 0.518 616 K N 0.346 120.741 120.400 -0.009 0.000 3.035 616 K HA -0.252 4.068 4.320 0.001 0.000 0.262 616 K C 0.738 177.340 176.600 0.003 0.000 1.024 616 K CA 1.188 57.472 56.287 -0.003 0.000 0.748 616 K CB -1.151 31.340 32.500 -0.016 0.000 1.247 616 K HN 0.870 nan 8.250 nan 0.000 0.482 617 Q N -0.592 119.213 119.800 0.008 0.000 2.443 617 Q HA -0.144 4.197 4.340 0.001 0.000 0.213 617 Q C 1.055 177.076 176.000 0.036 0.000 0.982 617 Q CA 1.728 57.540 55.803 0.015 0.000 0.894 617 Q CB 0.098 28.845 28.738 0.015 0.000 0.947 617 Q HN 0.334 nan 8.270 nan 0.000 0.480 618 D N 0.096 120.534 120.400 0.064 0.000 2.085 618 D HA -0.069 4.572 4.640 0.001 0.000 0.199 618 D C -0.013 176.443 176.300 0.261 0.000 0.981 618 D CA 1.239 55.324 54.000 0.141 0.000 0.834 618 D CB 0.035 40.932 40.800 0.160 0.000 0.992 618 D HN 0.341 nan 8.370 nan 0.000 0.457 619 H N -0.766 118.297 119.070 -0.012 0.000 2.727 619 H HA 0.441 4.997 4.556 0.001 0.000 0.330 619 H C -0.403 174.894 175.328 -0.052 0.000 0.986 619 H CA -0.456 55.583 56.048 -0.014 0.000 1.251 619 H CB 1.269 31.024 29.762 -0.011 0.000 1.493 619 H HN -0.100 nan 8.280 nan 0.000 0.515 620 I N 5.065 125.622 120.570 -0.021 0.000 2.353 620 I HA 0.200 4.371 4.170 0.001 0.000 0.293 620 I C -1.506 174.497 176.117 -0.192 0.000 0.992 620 I CA -2.020 59.163 61.300 -0.195 0.000 1.268 620 I CB 1.736 39.461 38.000 -0.458 0.000 1.387 620 I HN 0.476 nan 8.210 nan 0.000 0.478 621 P HA -0.036 nan 4.420 nan 0.000 0.262 621 P C 0.461 177.683 177.300 -0.131 0.000 1.647 621 P CA 0.471 63.497 63.100 -0.123 0.000 0.865 621 P CB -0.261 31.382 31.700 -0.096 0.000 1.834 622 Y N 1.114 121.358 120.300 -0.094 0.000 2.163 622 Y HA -0.069 4.482 4.550 0.001 0.000 0.288 622 Y C 1.893 177.628 175.900 -0.274 0.000 1.136 622 Y CA 0.618 58.631 58.100 -0.145 0.000 1.147 622 Y CB -0.032 38.347 38.460 -0.136 0.000 0.987 622 Y HN -0.034 nan 8.280 nan 0.000 0.509 623 R N 1.450 121.857 120.500 -0.155 0.000 4.680 623 R HA 0.064 4.405 4.340 0.001 0.000 0.222 623 R C -0.536 175.685 176.300 -0.132 0.000 1.803 623 R CA 0.080 55.958 56.100 -0.371 0.000 1.560 623 R CB -0.477 29.643 30.300 -0.300 0.000 1.412 623 R HN 0.334 nan 8.270 nan 0.000 0.815 624 N N -0.672 117.980 118.700 -0.080 0.000 2.167 624 N HA 0.019 4.759 4.740 0.001 0.000 0.234 624 N C -1.191 174.317 175.510 -0.004 0.000 1.312 624 N CA -0.108 52.927 53.050 -0.025 0.000 0.861 624 N CB 1.635 40.107 38.487 -0.025 0.000 1.217 624 N HN 0.079 nan 8.380 nan 0.000 0.504 625 S N -0.592 115.112 115.700 0.007 0.000 2.563 625 S HA 0.285 4.756 4.470 0.001 0.000 0.279 625 S C 0.059 174.707 174.600 0.080 0.000 1.155 625 S CA -0.498 57.724 58.200 0.036 0.000 0.928 625 S CB 0.946 64.159 63.200 0.022 0.000 1.107 625 S HN -0.095 nan 8.310 nan 0.000 0.462 626 K N 2.164 122.617 120.400 0.087 0.000 2.211 626 K HA 0.041 4.362 4.320 0.001 0.000 0.204 626 K C 1.664 178.323 176.600 0.099 0.000 1.047 626 K CA 1.430 57.779 56.287 0.102 0.000 0.935 626 K CB -0.302 32.229 32.500 0.051 0.000 0.728 626 K HN 0.573 nan 8.250 nan 0.000 0.452 627 L N -0.072 121.201 121.223 0.084 0.000 2.049 627 L HA -0.077 4.264 4.340 0.001 0.000 0.203 627 L C 1.683 178.559 176.870 0.009 0.000 1.074 627 L CA 1.895 56.759 54.840 0.041 0.000 0.749 627 L CB -1.026 41.027 42.059 -0.011 0.000 0.907 627 L HN 0.106 nan 8.230 nan 0.000 0.439 628 T N -1.463 113.100 114.554 0.015 0.000 2.778 628 T HA -0.269 4.082 4.350 0.001 0.000 0.269 628 T C 1.749 176.507 174.700 0.096 0.000 1.050 628 T CA 1.968 64.091 62.100 0.038 0.000 1.137 628 T CB -0.608 68.288 68.868 0.047 0.000 0.860 628 T HN 0.562 nan 8.240 nan 0.000 0.468 629 H N -0.377 118.707 119.070 0.024 0.000 2.357 629 H HA 0.040 4.597 4.556 0.001 0.000 0.301 629 H C 2.147 177.458 175.328 -0.028 0.000 1.082 629 H CA 0.802 56.853 56.048 0.005 0.000 1.342 629 H CB -0.031 29.736 29.762 0.010 0.000 1.389 629 H HN 0.116 nan 8.280 nan 0.000 0.511 630 L N 0.332 121.624 121.223 0.116 0.000 2.217 630 L HA -0.034 4.307 4.340 0.001 0.000 0.211 630 L C 1.453 178.330 176.870 0.012 0.000 1.107 630 L CA 1.216 56.076 54.840 0.034 0.000 0.783 630 L CB -0.023 42.046 42.059 0.017 0.000 0.919 630 L HN 0.288 nan 8.230 nan 0.000 0.442 631 L N -1.141 120.081 121.223 -0.000 0.000 2.592 631 L HA 0.025 4.365 4.340 0.001 0.000 0.227 631 L C 2.108 178.969 176.870 -0.015 0.000 1.127 631 L CA 0.084 54.908 54.840 -0.025 0.000 0.884 631 L CB -0.149 41.831 42.059 -0.132 0.000 1.065 631 L HN 0.399 nan 8.230 nan 0.000 0.457 632 M N 1.665 121.240 119.600 -0.042 0.000 2.086 632 M HA -0.092 4.389 4.480 0.001 0.000 0.261 632 M C -0.733 175.436 176.300 -0.219 0.000 1.067 632 M CA 2.005 57.173 55.300 -0.220 0.000 1.116 632 M CB -0.695 31.727 32.600 -0.297 0.000 1.348 632 M HN -0.051 nan 8.290 nan 0.000 0.407 633 P HA 0.001 nan 4.420 nan 0.000 0.242 633 P C 0.082 177.364 177.300 -0.030 0.000 1.198 633 P CA 1.056 64.110 63.100 -0.077 0.000 0.756 633 P CB 0.124 31.800 31.700 -0.041 0.000 0.911 634 S N -0.828 114.868 115.700 -0.006 0.000 2.807 634 S HA 0.117 4.588 4.470 0.001 0.000 0.247 634 S C 1.671 176.318 174.600 0.078 0.000 1.078 634 S CA -0.162 58.071 58.200 0.055 0.000 0.867 634 S CB -0.440 62.839 63.200 0.131 0.000 0.797 634 S HN 0.041 nan 8.310 nan 0.000 0.515 635 L N 1.613 122.899 121.223 0.105 0.000 2.191 635 L HA 0.042 4.383 4.340 0.001 0.000 0.212 635 L C 1.921 178.892 176.870 0.168 0.000 1.103 635 L CA 1.944 56.889 54.840 0.175 0.000 0.769 635 L CB -1.629 40.610 42.059 0.301 0.000 0.908 635 L HN 0.493 nan 8.230 nan 0.000 0.438 636 G N -1.595 107.256 108.800 0.085 0.000 2.535 636 G HA2 0.218 4.179 3.960 0.001 0.000 0.200 636 G HA3 0.218 4.179 3.960 0.001 0.000 0.200 636 G C 0.708 175.613 174.900 0.008 0.000 1.388 636 G CA 0.411 45.559 45.100 0.080 0.000 0.720 636 G HN 0.379 nan 8.290 nan 0.000 0.598 637 G N 1.521 110.291 108.800 -0.050 0.000 2.818 637 G HA2 0.176 4.136 3.960 0.001 0.000 0.235 637 G HA3 0.176 4.136 3.960 0.001 0.000 0.235 637 G C 0.428 175.327 174.900 -0.002 0.000 1.244 637 G CA 0.210 45.292 45.100 -0.030 0.000 0.853 637 G HN 0.723 nan 8.290 nan 0.000 0.596 638 N N -0.423 118.285 118.700 0.014 0.000 2.394 638 N HA 0.085 4.825 4.740 0.001 0.000 0.282 638 N C -0.291 175.243 175.510 0.041 0.000 1.351 638 N CA 0.836 53.907 53.050 0.035 0.000 0.936 638 N CB 0.784 39.309 38.487 0.065 0.000 1.274 638 N HN 0.588 nan 8.380 nan 0.000 0.489 639 S N 1.811 117.517 115.700 0.010 0.000 2.560 639 S HA 0.237 4.708 4.470 0.001 0.000 0.283 639 S C -1.472 173.092 174.600 -0.059 0.000 1.141 639 S CA -1.077 57.121 58.200 -0.003 0.000 0.902 639 S CB 0.929 64.135 63.200 0.011 0.000 1.104 639 S HN 0.508 nan 8.310 nan 0.000 0.454 640 K N 2.904 123.241 120.400 -0.105 0.000 2.284 640 K HA 0.422 4.743 4.320 0.001 0.000 0.287 640 K C -0.629 175.890 176.600 -0.135 0.000 1.081 640 K CA -0.185 56.007 56.287 -0.158 0.000 0.910 640 K CB 1.127 33.492 32.500 -0.226 0.000 1.088 640 K HN 0.559 nan 8.250 nan 0.000 0.478 641 T N 3.733 118.202 114.554 -0.141 0.000 2.758 641 T HA 0.313 4.663 4.350 0.001 0.000 0.285 641 T C -0.972 173.530 174.700 -0.329 0.000 0.981 641 T CA -0.642 61.358 62.100 -0.167 0.000 0.965 641 T CB 0.612 69.454 68.868 -0.043 0.000 0.927 641 T HN 0.234 nan 8.240 nan 0.000 0.448 642 L N 4.850 125.800 121.223 -0.454 0.000 2.343 642 L HA 0.705 5.045 4.340 0.001 0.000 0.278 642 L C -0.709 175.700 176.870 -0.769 0.000 0.996 642 L CA -0.635 53.834 54.840 -0.618 0.000 0.831 642 L CB 1.321 43.039 42.059 -0.568 0.000 1.232 642 L HN 0.715 nan 8.230 nan 0.000 0.413 643 M N 4.270 123.406 119.600 -0.774 0.000 2.436 643 M HA 0.526 5.007 4.480 0.001 0.000 0.331 643 M C -1.632 174.427 176.300 -0.402 0.000 1.135 643 M CA -0.405 54.499 55.300 -0.659 0.000 0.987 643 M CB 1.444 33.773 32.600 -0.452 0.000 1.687 643 M HN 0.577 nan 8.290 nan 0.000 0.445 644 F N 3.998 123.870 119.950 -0.131 0.000 2.450 644 F HA 0.512 5.040 4.527 0.001 0.000 0.332 644 F C -0.102 175.723 175.800 0.041 0.000 1.093 644 F CA -0.626 57.377 58.000 0.004 0.000 1.003 644 F CB 1.505 40.533 39.000 0.046 0.000 1.151 644 F HN 0.327 nan 8.300 nan 0.000 0.474 645 I N 3.245 123.913 120.570 0.162 0.000 2.502 645 I HA 0.205 4.376 4.170 0.001 0.000 0.276 645 I C -0.797 175.386 176.117 0.111 0.000 1.057 645 I CA -0.812 60.545 61.300 0.095 0.000 1.163 645 I CB 0.439 38.333 38.000 -0.177 0.000 1.288 645 I HN 0.533 nan 8.210 nan 0.000 0.479 646 N N 4.208 123.000 118.700 0.154 0.000 2.520 646 N HA 0.529 5.269 4.740 0.001 0.000 0.273 646 N C -0.519 175.024 175.510 0.055 0.000 1.155 646 N CA -0.074 53.031 53.050 0.091 0.000 0.967 646 N CB 1.797 40.328 38.487 0.073 0.000 1.092 646 N HN 0.259 nan 8.380 nan 0.000 0.457 647 V N 0.722 120.636 119.914 0.001 0.000 3.049 647 V HA 0.434 4.555 4.120 0.001 0.000 0.309 647 V C -0.465 175.570 176.094 -0.098 0.000 1.148 647 V CA -0.856 61.439 62.300 -0.008 0.000 0.990 647 V CB 2.278 34.113 31.823 0.019 0.000 1.039 647 V HN 0.611 nan 8.190 nan 0.000 0.430 648 S N 3.914 119.591 115.700 -0.038 0.000 2.525 648 S HA 0.435 4.906 4.470 0.001 0.000 0.290 648 S C -1.922 172.566 174.600 -0.187 0.000 1.152 648 S CA -1.041 57.076 58.200 -0.138 0.000 1.072 648 S CB 1.898 65.165 63.200 0.113 0.000 1.027 648 S HN 0.756 nan 8.310 nan 0.000 0.500 649 P HA 0.107 nan 4.420 nan 0.000 0.249 649 P C -0.535 176.773 177.300 0.012 0.000 1.229 649 P CA 0.144 63.062 63.100 -0.304 0.000 0.788 649 P CB -0.094 31.189 31.700 -0.695 0.000 1.072 650 F N 0.690 120.801 119.950 0.268 0.000 2.412 650 F HA 0.255 4.783 4.527 0.001 0.000 0.348 650 F C 2.141 178.091 175.800 0.250 0.000 1.102 650 F CA -0.468 57.663 58.000 0.219 0.000 1.196 650 F CB 0.260 39.337 39.000 0.129 0.000 1.144 650 F HN -0.188 nan 8.300 nan 0.000 0.541 651 Q N 2.254 122.290 119.800 0.393 0.000 2.096 651 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 651 Q C 1.546 177.714 176.000 0.280 0.000 0.982 651 Q CA 2.411 58.396 55.803 0.303 0.000 0.850 651 Q CB -0.497 28.354 28.738 0.189 0.000 0.901 651 Q HN 0.749 nan 8.270 nan 0.000 0.422 652 D N -1.786 118.760 120.400 0.243 0.000 2.384 652 D HA -0.123 4.518 4.640 0.001 0.000 0.222 652 D C 0.854 177.277 176.300 0.205 0.000 0.976 652 D CA 0.951 55.058 54.000 0.177 0.000 0.915 652 D CB -0.532 40.336 40.800 0.112 0.000 0.896 652 D HN 0.293 nan 8.370 nan 0.000 0.523 653 C N -1.138 118.328 119.300 0.278 0.000 2.906 653 C HA 0.311 4.771 4.460 0.001 0.000 0.274 653 C C 1.731 176.867 174.990 0.242 0.000 1.257 653 C CA -0.878 58.288 59.018 0.247 0.000 1.695 653 C CB -1.820 26.090 27.740 0.283 0.000 1.958 653 C HN 0.316 nan 8.230 nan 0.000 0.619 654 F N 2.507 122.533 119.950 0.126 0.000 2.015 654 F HA -0.323 4.205 4.527 0.001 0.000 0.297 654 F C 2.537 178.383 175.800 0.078 0.000 1.141 654 F CA 2.208 60.257 58.000 0.081 0.000 1.192 654 F CB -0.538 38.482 39.000 0.033 0.000 0.957 654 F HN 0.267 nan 8.300 nan 0.000 0.491 655 Q N -0.703 119.348 119.800 0.419 0.000 2.156 655 Q HA -0.324 4.017 4.340 0.001 0.000 0.211 655 Q C 2.107 178.193 176.000 0.143 0.000 0.995 655 Q CA 2.185 58.154 55.803 0.276 0.000 0.877 655 Q CB -0.435 28.424 28.738 0.201 0.000 0.920 655 Q HN 0.467 nan 8.270 nan 0.000 0.416 656 E N 0.198 120.471 120.200 0.122 0.000 2.072 656 E HA -0.095 4.255 4.350 0.001 0.000 0.190 656 E C 2.042 178.678 176.600 0.060 0.000 0.982 656 E CA 1.261 57.713 56.400 0.087 0.000 0.803 656 E CB -0.008 29.745 29.700 0.087 0.000 0.755 656 E HN 0.168 nan 8.360 nan 0.000 0.453 657 S N -0.501 115.219 115.700 0.033 0.000 2.359 657 S HA -0.170 4.301 4.470 0.001 0.000 0.224 657 S C 2.052 176.601 174.600 -0.084 0.000 1.035 657 S CA 1.313 59.514 58.200 0.001 0.000 1.018 657 S CB -0.415 62.790 63.200 0.009 0.000 0.876 657 S HN 0.143 nan 8.310 nan 0.000 0.448 658 V N 2.143 121.969 119.914 -0.148 0.000 2.392 658 V HA -0.193 3.928 4.120 0.001 0.000 0.249 658 V C 2.453 178.546 176.094 -0.002 0.000 1.059 658 V CA 1.692 63.933 62.300 -0.098 0.000 1.051 658 V CB -0.553 31.281 31.823 0.018 0.000 0.658 658 V HN 0.434 nan 8.190 nan 0.000 0.455 659 K N -0.294 120.141 120.400 0.058 0.000 2.057 659 K HA -0.159 4.161 4.320 0.001 0.000 0.206 659 K C 2.468 179.160 176.600 0.153 0.000 1.050 659 K CA 1.697 58.051 56.287 0.113 0.000 0.935 659 K CB -0.162 32.405 32.500 0.111 0.000 0.715 659 K HN 0.422 nan 8.250 nan 0.000 0.439 660 S N 1.197 116.982 115.700 0.142 0.000 2.343 660 S HA -0.071 4.400 4.470 0.001 0.000 0.219 660 S C 1.956 176.621 174.600 0.108 0.000 1.033 660 S CA 1.161 59.504 58.200 0.239 0.000 1.014 660 S CB -0.239 63.078 63.200 0.194 0.000 0.915 660 S HN 0.246 nan 8.310 nan 0.000 0.435 661 L N 0.901 122.049 121.223 -0.125 0.000 2.043 661 L HA -0.163 4.177 4.340 0.001 0.000 0.212 661 L C 2.716 179.389 176.870 -0.328 0.000 1.075 661 L CA 1.525 56.125 54.840 -0.400 0.000 0.752 661 L CB -0.479 40.885 42.059 -1.157 0.000 0.891 661 L HN 0.261 nan 8.230 nan 0.000 0.432 662 R N -0.277 120.110 120.500 -0.189 0.000 2.096 662 R HA -0.217 4.124 4.340 0.001 0.000 0.235 662 R C 2.353 178.752 176.300 0.166 0.000 1.127 662 R CA 1.718 57.922 56.100 0.172 0.000 0.968 662 R CB -0.278 30.164 30.300 0.236 0.000 0.861 662 R HN 0.308 nan 8.270 nan 0.000 0.440 663 F N 0.524 120.477 119.950 0.005 0.000 2.325 663 F HA 0.084 4.612 4.527 0.001 0.000 0.299 663 F C 1.812 177.573 175.800 -0.065 0.000 1.090 663 F CA 0.992 58.958 58.000 -0.055 0.000 1.392 663 F CB -0.209 38.698 39.000 -0.156 0.000 1.053 663 F HN 0.023 nan 8.300 nan 0.000 0.521 664 A N 0.485 123.200 122.820 -0.176 0.000 2.067 664 A HA 0.096 4.417 4.320 0.001 0.000 0.219 664 A C 2.372 180.004 177.584 0.080 0.000 1.158 664 A CA 1.263 53.191 52.037 -0.182 0.000 0.661 664 A CB -1.311 17.631 19.000 -0.097 0.000 0.801 664 A HN 0.497 nan 8.150 nan 0.000 0.452 665 A N 0.452 123.372 122.820 0.166 0.000 1.872 665 A HA -0.053 4.268 4.320 0.001 0.000 0.214 665 A C 2.476 180.054 177.584 -0.010 0.000 1.187 665 A CA 2.037 54.158 52.037 0.140 0.000 0.614 665 A CB -0.979 18.125 19.000 0.173 0.000 0.826 665 A HN 0.755 nan 8.150 nan 0.000 0.442 666 S N 0.052 115.699 115.700 -0.088 0.000 2.382 666 S HA -0.137 4.334 4.470 0.001 0.000 0.228 666 S C 1.736 176.230 174.600 -0.176 0.000 1.027 666 S CA 1.398 59.527 58.200 -0.118 0.000 0.991 666 S CB -0.964 62.170 63.200 -0.110 0.000 0.823 666 S HN 0.246 nan 8.310 nan 0.000 0.469 667 V N 3.126 122.846 119.914 -0.323 0.000 2.343 667 V HA -0.152 3.968 4.120 0.001 0.000 0.247 667 V C 2.329 178.341 176.094 -0.136 0.000 1.051 667 V CA 2.061 64.192 62.300 -0.282 0.000 1.036 667 V CB -1.151 30.413 31.823 -0.430 0.000 0.654 667 V HN 0.531 nan 8.190 nan 0.000 0.451 668 N N -0.133 118.517 118.700 -0.083 0.000 2.575 668 N HA -0.069 4.672 4.740 0.001 0.000 0.192 668 N C 1.422 176.912 175.510 -0.033 0.000 1.200 668 N CA 0.812 53.844 53.050 -0.030 0.000 0.897 668 N CB -0.033 38.495 38.487 0.068 0.000 0.990 668 N HN 0.417 nan 8.380 nan 0.000 0.449 669 S N -1.369 114.301 115.700 -0.049 0.000 2.502 669 S HA 0.164 4.635 4.470 0.001 0.000 0.215 669 S C 0.378 174.956 174.600 -0.038 0.000 1.009 669 S CA -0.404 57.772 58.200 -0.040 0.000 0.908 669 S CB 0.163 63.339 63.200 -0.041 0.000 0.801 669 S HN 0.345 nan 8.310 nan 0.000 0.505 670 C N 4.008 123.282 119.300 -0.043 0.000 2.648 670 C HA 0.280 4.741 4.460 0.001 0.000 0.415 670 C C 0.794 175.769 174.990 -0.026 0.000 1.366 670 C CA -0.879 58.122 59.018 -0.029 0.000 1.756 670 C CB -0.681 27.046 27.740 -0.022 0.000 2.549 670 C HN 0.204 nan 8.230 nan 0.000 0.597 671 K N 4.220 124.609 120.400 -0.018 0.000 2.231 671 K HA 0.230 4.551 4.320 0.001 0.000 0.275 671 K C -0.181 176.411 176.600 -0.012 0.000 1.105 671 K CA -0.261 56.015 56.287 -0.019 0.000 0.931 671 K CB 0.360 32.851 32.500 -0.015 0.000 1.296 671 K HN 0.676 nan 8.250 nan 0.000 0.446 672 M N 3.212 122.800 119.600 -0.021 0.000 2.269 672 M HA -0.026 4.455 4.480 0.001 0.000 0.350 672 M C 1.155 177.448 176.300 -0.013 0.000 1.429 672 M CA 0.788 56.080 55.300 -0.015 0.000 1.063 672 M CB 0.465 33.044 32.600 -0.036 0.000 1.841 672 M HN 0.589 nan 8.290 nan 0.000 0.455 673 T N 2.728 117.283 114.554 0.002 0.000 2.570 673 T HA -0.182 4.168 4.350 0.001 0.000 0.266 673 T C 0.747 175.447 174.700 -0.000 0.000 1.071 673 T CA 1.578 63.681 62.100 0.005 0.000 1.172 673 T CB -0.342 68.534 68.868 0.014 0.000 0.864 673 T HN 0.757 nan 8.240 nan 0.000 0.421 674 K N 0.000 120.401 120.400 0.001 0.000 2.780 674 K HA 0.000 4.321 4.320 0.001 0.000 0.191 674 K CA 0.000 56.290 56.287 0.005 0.000 0.838 674 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 674 K HN 0.000 nan 8.250 nan 0.000 0.543