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 1iw0_1_B DATA FIRST_RESID 307 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 307 G HA2 0.000 nan 3.960 nan 0.000 0.244 307 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 307 G C 0.000 174.887 174.900 -0.021 0.000 0.946 307 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 308 L N 1.557 122.763 121.223 -0.029 0.000 2.079 308 L HA 0.083 4.425 4.340 0.004 0.000 0.210 308 L C 2.934 179.762 176.870 -0.069 0.000 1.081 308 L CA 3.503 58.314 54.840 -0.048 0.000 0.752 308 L CB -0.532 41.499 42.059 -0.047 0.000 0.896 308 L HN 0.896 nan 8.230 nan 0.000 0.433 309 A N -1.322 121.475 122.820 -0.038 0.000 1.908 309 A HA -0.160 4.163 4.320 0.004 0.000 0.218 309 A C 2.257 179.838 177.584 -0.005 0.000 1.181 309 A CA 2.085 54.115 52.037 -0.010 0.000 0.627 309 A CB -1.056 17.981 19.000 0.062 0.000 0.818 309 A HN 0.308 nan 8.150 nan 0.000 0.445 310 V N -0.287 119.627 119.914 0.001 0.000 2.379 310 V HA -0.220 3.903 4.120 0.004 0.000 0.245 310 V C 2.474 178.560 176.094 -0.013 0.000 1.044 310 V CA 2.173 64.477 62.300 0.007 0.000 1.036 310 V CB -0.634 31.194 31.823 0.007 0.000 0.664 310 V HN 0.761 nan 8.190 nan 0.000 0.453 311 E N -0.011 120.170 120.200 -0.032 0.000 2.110 311 E HA -0.200 4.152 4.350 0.004 0.000 0.193 311 E C 2.231 178.791 176.600 -0.065 0.000 0.988 311 E CA 1.104 57.480 56.400 -0.040 0.000 0.804 311 E CB -0.098 29.579 29.700 -0.038 0.000 0.745 311 E HN 0.540 nan 8.360 nan 0.000 0.458 312 L N 0.721 121.864 121.223 -0.133 0.000 2.017 312 L HA -0.208 4.135 4.340 0.004 0.000 0.208 312 L C 2.743 179.579 176.870 -0.056 0.000 1.073 312 L CA 1.512 56.212 54.840 -0.232 0.000 0.745 312 L CB -0.344 41.289 42.059 -0.709 0.000 0.894 312 L HN 0.105 nan 8.230 nan 0.000 0.432 313 K N -0.267 120.150 120.400 0.029 0.000 2.026 313 K HA -0.223 4.100 4.320 0.004 0.000 0.208 313 K C 2.124 178.749 176.600 0.043 0.000 1.048 313 K CA 1.555 57.922 56.287 0.133 0.000 0.929 313 K CB 0.001 32.574 32.500 0.123 0.000 0.713 313 K HN 0.357 nan 8.250 nan 0.000 0.439 314 Q N -0.076 119.730 119.800 0.010 0.000 2.119 314 Q HA -0.102 4.240 4.340 0.004 0.000 0.201 314 Q C 2.113 178.098 176.000 -0.024 0.000 0.972 314 Q CA 1.696 57.495 55.803 -0.008 0.000 0.847 314 Q CB 0.050 28.783 28.738 -0.007 0.000 0.903 314 Q HN 0.418 nan 8.270 nan 0.000 0.433 315 S N -0.057 115.627 115.700 -0.028 0.000 2.481 315 S HA -0.072 4.401 4.470 0.004 0.000 0.231 315 S C 1.823 176.383 174.600 -0.067 0.000 0.996 315 S CA 1.196 59.373 58.200 -0.039 0.000 0.942 315 S CB -0.221 62.959 63.200 -0.033 0.000 0.768 315 S HN 0.425 nan 8.310 nan 0.000 0.520 316 T N -2.561 111.942 114.554 -0.086 0.000 3.085 316 T HA 0.643 4.996 4.350 0.004 0.000 0.264 316 T C 1.603 176.107 174.700 -0.326 0.000 1.019 316 T CA 0.209 62.155 62.100 -0.256 0.000 0.910 316 T CB 0.290 68.988 68.868 -0.284 0.000 1.059 316 T HN 0.387 nan 8.240 nan 0.000 0.542 317 A N 1.898 124.634 122.820 -0.141 0.000 1.902 317 A HA -0.130 4.193 4.320 0.004 0.000 0.217 317 A C 2.400 179.953 177.584 -0.052 0.000 1.181 317 A CA 1.680 53.668 52.037 -0.081 0.000 0.623 317 A CB -0.765 18.214 19.000 -0.036 0.000 0.818 317 A HN 0.592 nan 8.150 nan 0.000 0.443 318 Q N -0.596 119.166 119.800 -0.063 0.000 2.079 318 Q HA -0.102 4.241 4.340 0.004 0.000 0.200 318 Q C 2.158 178.138 176.000 -0.033 0.000 0.974 318 Q CA 1.467 57.256 55.803 -0.024 0.000 0.840 318 Q CB -0.316 28.407 28.738 -0.026 0.000 0.898 318 Q HN 0.595 nan 8.270 nan 0.000 0.430 319 A N 0.567 123.302 122.820 -0.142 0.000 1.930 319 A HA -0.223 4.099 4.320 0.004 0.000 0.217 319 A C 2.026 179.546 177.584 -0.105 0.000 1.175 319 A CA 1.481 53.431 52.037 -0.146 0.000 0.627 319 A CB -0.999 17.827 19.000 -0.290 0.000 0.815 319 A HN 0.611 nan 8.150 nan 0.000 0.443 320 H N 0.219 119.068 119.070 -0.368 0.000 2.319 320 H HA -0.126 4.434 4.556 0.006 0.000 0.299 320 H C 1.879 177.240 175.328 0.055 0.000 1.092 320 H CA 2.082 58.087 56.048 -0.072 0.000 1.302 320 H CB -0.074 29.642 29.762 -0.078 0.000 1.373 320 H HN 0.657 nan 8.280 nan 0.000 0.497 321 E N 0.141 120.447 120.200 0.177 0.000 2.085 321 E HA -0.146 4.206 4.350 0.004 0.000 0.194 321 E C 2.390 179.088 176.600 0.163 0.000 0.994 321 E CA 0.876 57.381 56.400 0.175 0.000 0.801 321 E CB 0.189 30.018 29.700 0.215 0.000 0.743 321 E HN 0.304 nan 8.360 nan 0.000 0.453 322 K N 0.366 120.874 120.400 0.181 0.000 2.148 322 K HA -0.043 4.279 4.320 0.004 0.000 0.204 322 K C 2.026 178.804 176.600 0.298 0.000 1.050 322 K CA 1.018 57.469 56.287 0.273 0.000 0.942 322 K CB -0.250 32.404 32.500 0.257 0.000 0.724 322 K HN 0.097 nan 8.250 nan 0.000 0.446 323 A N 1.496 124.449 122.820 0.222 0.000 1.872 323 A HA -0.170 4.152 4.320 0.004 0.000 0.214 323 A C 2.193 179.815 177.584 0.063 0.000 1.187 323 A CA 1.550 53.648 52.037 0.103 0.000 0.614 323 A CB -0.412 18.710 19.000 0.202 0.000 0.826 323 A HN 0.431 nan 8.150 nan 0.000 0.442 324 E N -0.632 119.507 120.200 -0.102 0.000 2.110 324 E HA -0.236 4.116 4.350 0.004 0.000 0.193 324 E C 1.074 177.511 176.600 -0.272 0.000 0.988 324 E CA 1.295 57.543 56.400 -0.254 0.000 0.804 324 E CB -0.175 29.270 29.700 -0.426 0.000 0.745 324 E HN 0.858 nan 8.360 nan 0.000 0.458 325 H N -0.015 119.069 119.070 0.024 0.000 2.517 325 H HA 0.128 4.686 4.556 0.004 0.000 0.282 325 H C 0.276 175.619 175.328 0.025 0.000 1.023 325 H CA -0.137 55.923 56.048 0.020 0.000 1.169 325 H CB 0.440 30.231 29.762 0.048 0.000 1.454 325 H HN 0.060 nan 8.280 nan 0.000 0.556 326 S N -0.406 115.339 115.700 0.075 0.000 2.566 326 S HA -0.064 4.409 4.470 0.004 0.000 0.280 326 S C 1.541 176.173 174.600 0.053 0.000 1.343 326 S CA -0.044 58.193 58.200 0.061 0.000 1.036 326 S CB 1.366 64.531 63.200 -0.058 0.000 0.866 326 S HN 0.222 nan 8.310 nan 0.000 0.526 327 T N 1.496 116.108 114.554 0.098 0.000 2.684 327 T HA -0.117 4.236 4.350 0.004 0.000 0.267 327 T C 1.184 175.913 174.700 0.048 0.000 1.036 327 T CA 1.889 64.034 62.100 0.075 0.000 1.148 327 T CB -0.615 68.313 68.868 0.100 0.000 0.863 327 T HN 0.650 nan 8.240 nan 0.000 0.436 328 F N 1.128 121.049 119.950 -0.050 0.000 2.102 328 F HA -0.023 4.506 4.527 0.004 0.000 0.298 328 F C 2.239 177.923 175.800 -0.193 0.000 1.105 328 F CA 1.246 59.193 58.000 -0.088 0.000 1.239 328 F CB -0.348 38.621 39.000 -0.052 0.000 0.991 328 F HN 0.016 nan 8.300 nan 0.000 0.474 329 M N -0.119 119.232 119.600 -0.415 0.000 2.254 329 M HA -0.090 4.392 4.480 0.004 0.000 0.265 329 M C 2.289 178.361 176.300 -0.380 0.000 1.066 329 M CA 1.455 56.378 55.300 -0.628 0.000 1.123 329 M CB -0.691 31.389 32.600 -0.868 0.000 1.388 329 M HN 0.089 nan 8.290 nan 0.000 0.425 330 S N 0.657 116.225 115.700 -0.220 0.000 2.353 330 S HA -0.173 4.300 4.470 0.004 0.000 0.222 330 S C 1.556 176.059 174.600 -0.163 0.000 1.035 330 S CA 1.690 59.823 58.200 -0.113 0.000 1.025 330 S CB -0.561 62.627 63.200 -0.020 0.000 0.902 330 S HN 0.506 nan 8.310 nan 0.000 0.440 331 D N 0.975 121.261 120.400 -0.190 0.000 2.123 331 D HA -0.082 4.560 4.640 0.004 0.000 0.196 331 D C 1.894 178.044 176.300 -0.249 0.000 0.992 331 D CA 0.648 54.533 54.000 -0.192 0.000 0.833 331 D CB -0.479 40.224 40.800 -0.162 0.000 0.954 331 D HN 0.190 nan 8.370 nan 0.000 0.455 332 L N 0.485 121.467 121.223 -0.402 0.000 2.017 332 L HA -0.083 4.260 4.340 0.004 0.000 0.208 332 L C 2.155 178.931 176.870 -0.156 0.000 1.073 332 L CA 1.401 56.059 54.840 -0.303 0.000 0.745 332 L CB -0.421 41.316 42.059 -0.537 0.000 0.894 332 L HN 0.029 nan 8.230 nan 0.000 0.432 333 L N -0.933 120.169 121.223 -0.202 0.000 2.291 333 L HA -0.148 4.194 4.340 0.004 0.000 0.214 333 L C 1.903 178.649 176.870 -0.206 0.000 1.120 333 L CA 0.934 55.692 54.840 -0.137 0.000 0.799 333 L CB -0.482 41.518 42.059 -0.098 0.000 0.925 333 L HN 0.259 nan 8.230 nan 0.000 0.446 334 K N 0.037 120.253 120.400 -0.306 0.000 2.417 334 K HA 0.171 4.494 4.320 0.004 0.000 0.196 334 K C 1.091 177.167 176.600 -0.874 0.000 1.023 334 K CA 0.481 56.529 56.287 -0.398 0.000 1.122 334 K CB 0.434 32.825 32.500 -0.181 0.000 0.850 334 K HN 0.318 nan 8.250 nan 0.000 0.521 335 G N 2.059 110.213 108.800 -1.078 0.000 2.143 335 G HA2 -0.318 3.644 3.960 0.004 0.000 0.248 335 G HA3 -0.318 3.644 3.960 0.004 0.000 0.248 335 G C 0.651 175.424 174.900 -0.211 0.000 0.991 335 G CA 0.180 44.697 45.100 -0.972 0.000 0.689 335 G HN 0.358 nan 8.290 nan 0.000 0.522 336 R N -0.908 119.515 120.500 -0.128 0.000 2.275 336 R HA 0.353 4.695 4.340 0.004 0.000 0.199 336 R C 1.832 178.139 176.300 0.012 0.000 0.989 336 R CA 0.584 56.658 56.100 -0.044 0.000 1.016 336 R CB 0.060 30.315 30.300 -0.075 0.000 0.918 336 R HN 0.496 nan 8.270 nan 0.000 0.473 337 L N -1.622 119.630 121.223 0.048 0.000 2.665 337 L HA 0.562 4.904 4.340 0.004 0.000 0.201 337 L C 0.860 177.637 176.870 -0.154 0.000 1.805 337 L CA -0.559 54.252 54.840 -0.048 0.000 3.015 337 L CB 0.135 42.121 42.059 -0.122 0.000 2.866 337 L HN 0.095 nan 8.230 nan 0.000 0.765 338 G N -1.661 106.829 108.800 -0.518 0.000 2.548 338 G HA2 0.371 4.334 3.960 0.004 0.000 0.301 338 G HA3 0.371 4.334 3.960 0.004 0.000 0.301 338 G C -0.089 174.343 174.900 -0.780 0.000 1.349 338 G CA -0.308 44.351 45.100 -0.734 0.000 0.792 338 G HN 0.060 nan 8.290 nan 0.000 0.481 339 V N 0.962 120.595 119.914 -0.469 0.000 2.469 339 V HA -0.125 3.997 4.120 0.004 0.000 0.251 339 V C 3.195 179.251 176.094 -0.063 0.000 1.064 339 V CA 3.048 65.246 62.300 -0.171 0.000 1.066 339 V CB -0.982 30.825 31.823 -0.026 0.000 0.667 339 V HN 0.966 nan 8.190 nan 0.000 0.461 340 A N 0.158 122.926 122.820 -0.087 0.000 1.877 340 A HA -0.246 4.077 4.320 0.004 0.000 0.216 340 A C 2.152 179.728 177.584 -0.013 0.000 1.186 340 A CA 2.049 54.062 52.037 -0.041 0.000 0.620 340 A CB -0.471 18.510 19.000 -0.032 0.000 0.822 340 A HN 0.543 nan 8.150 nan 0.000 0.443 341 E N -1.108 119.093 120.200 0.002 0.000 2.106 341 E HA -0.089 4.263 4.350 0.004 0.000 0.192 341 E C 1.609 178.322 176.600 0.190 0.000 0.984 341 E CA 1.079 57.557 56.400 0.130 0.000 0.806 341 E CB -0.393 29.419 29.700 0.186 0.000 0.750 341 E HN 0.655 nan 8.360 nan 0.000 0.458 342 F N 1.349 121.276 119.950 -0.038 0.000 2.134 342 F HA -0.212 4.318 4.527 0.004 0.000 0.299 342 F C 2.014 177.815 175.800 0.001 0.000 1.097 342 F CA 1.643 59.650 58.000 0.012 0.000 1.264 342 F CB -0.691 38.297 39.000 -0.021 0.000 1.001 342 F HN -0.074 nan 8.300 nan 0.000 0.479 343 T N 0.911 115.340 114.554 -0.210 0.000 2.746 343 T HA -0.177 4.176 4.350 0.004 0.000 0.267 343 T C 2.085 176.609 174.700 -0.294 0.000 1.039 343 T CA 1.645 63.544 62.100 -0.336 0.000 1.142 343 T CB -0.274 68.488 68.868 -0.178 0.000 0.866 343 T HN 0.268 nan 8.240 nan 0.000 0.444 344 R N 0.269 120.684 120.500 -0.143 0.000 2.096 344 R HA -0.020 4.322 4.340 0.004 0.000 0.235 344 R C 2.405 178.639 176.300 -0.110 0.000 1.127 344 R CA 0.983 57.023 56.100 -0.099 0.000 0.968 344 R CB -0.601 29.679 30.300 -0.033 0.000 0.861 344 R HN 0.249 nan 8.270 nan 0.000 0.440 345 L N 1.260 122.439 121.223 -0.074 0.000 2.012 345 L HA -0.204 4.139 4.340 0.004 0.000 0.210 345 L C 2.036 178.784 176.870 -0.204 0.000 1.073 345 L CA 1.840 56.667 54.840 -0.020 0.000 0.748 345 L CB -0.355 41.806 42.059 0.170 0.000 0.891 345 L HN 0.095 nan 8.230 nan 0.000 0.431 346 Q N -0.178 119.357 119.800 -0.442 0.000 2.167 346 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 346 Q C 2.121 177.861 176.000 -0.434 0.000 0.970 346 Q CA 1.541 57.007 55.803 -0.563 0.000 0.855 346 Q CB -0.211 28.068 28.738 -0.765 0.000 0.911 346 Q HN 0.686 nan 8.270 nan 0.000 0.438 347 E N 0.379 120.369 120.200 -0.350 0.000 2.051 347 E HA -0.183 4.170 4.350 0.004 0.000 0.192 347 E C 2.090 178.649 176.600 -0.068 0.000 0.991 347 E CA 0.832 57.098 56.400 -0.224 0.000 0.799 347 E CB 0.108 29.714 29.700 -0.158 0.000 0.748 347 E HN 0.267 nan 8.360 nan 0.000 0.449 348 Q N 0.108 119.857 119.800 -0.085 0.000 2.084 348 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 348 Q C 2.235 178.063 176.000 -0.288 0.000 0.978 348 Q CA 1.405 57.190 55.803 -0.029 0.000 0.844 348 Q CB -0.437 28.353 28.738 0.087 0.000 0.898 348 Q HN 0.270 nan 8.270 nan 0.000 0.426 349 A N 0.046 122.544 122.820 -0.536 0.000 1.933 349 A HA -0.190 4.132 4.320 0.004 0.000 0.218 349 A C 1.876 179.061 177.584 -0.666 0.000 1.175 349 A CA 1.343 52.679 52.037 -1.169 0.000 0.628 349 A CB -1.063 17.479 19.000 -0.764 0.000 0.814 349 A HN 0.544 nan 8.150 nan 0.000 0.444 350 W N 0.752 121.755 121.300 -0.495 0.000 2.338 350 W HA -0.188 4.474 4.660 0.004 0.000 0.304 350 W C 1.743 178.155 176.519 -0.179 0.000 1.212 350 W CA 1.996 59.172 57.345 -0.283 0.000 1.264 350 W CB -0.389 28.932 29.460 -0.232 0.000 1.142 350 W HN 0.269 nan 8.180 nan 0.000 0.512 351 L N -0.043 121.063 121.223 -0.195 0.000 2.017 351 L HA -0.208 4.135 4.340 0.004 0.000 0.208 351 L C 2.617 179.315 176.870 -0.287 0.000 1.073 351 L CA 1.976 56.639 54.840 -0.294 0.000 0.745 351 L CB -1.403 40.620 42.059 -0.060 0.000 0.894 351 L HN 0.159 nan 8.230 nan 0.000 0.432 352 F N -2.358 117.425 119.950 -0.278 0.000 2.293 352 F HA -0.070 4.459 4.527 0.003 0.000 0.297 352 F C 2.179 177.690 175.800 -0.481 0.000 1.089 352 F CA 0.416 58.119 58.000 -0.495 0.000 1.377 352 F CB -1.251 37.279 39.000 -0.782 0.000 1.051 352 F HN -0.121 nan 8.300 nan 0.000 0.511 353 Y N 1.563 121.659 120.300 -0.340 0.000 2.293 353 Y HA -0.132 4.420 4.550 0.003 0.000 0.291 353 Y C 2.660 178.447 175.900 -0.189 0.000 1.137 353 Y CA 1.973 59.964 58.100 -0.181 0.000 1.202 353 Y CB -0.897 37.472 38.460 -0.152 0.000 0.990 353 Y HN 0.108 nan 8.280 nan 0.000 0.537 354 T N -0.245 114.178 114.554 -0.217 0.000 2.684 354 T HA -0.276 4.077 4.350 0.004 0.000 0.267 354 T C 2.195 176.784 174.700 -0.185 0.000 1.036 354 T CA 1.512 63.444 62.100 -0.281 0.000 1.148 354 T CB -0.621 67.897 68.868 -0.583 0.000 0.863 354 T HN 0.452 nan 8.240 nan 0.000 0.436 355 A N 1.115 123.804 122.820 -0.217 0.000 1.898 355 A HA 0.012 4.335 4.320 0.004 0.000 0.216 355 A C 2.239 179.732 177.584 -0.152 0.000 1.181 355 A CA 1.265 53.189 52.037 -0.188 0.000 0.620 355 A CB -0.793 18.068 19.000 -0.233 0.000 0.819 355 A HN 0.411 nan 8.150 nan 0.000 0.442 356 L N 0.300 121.421 121.223 -0.169 0.000 2.012 356 L HA -0.174 4.168 4.340 0.004 0.000 0.210 356 L C 2.058 178.958 176.870 0.049 0.000 1.073 356 L CA 2.561 57.338 54.840 -0.104 0.000 0.748 356 L CB -0.735 41.223 42.059 -0.169 0.000 0.891 356 L HN 0.529 nan 8.230 nan 0.000 0.431 357 E N -1.168 119.085 120.200 0.090 0.000 2.208 357 E HA -0.209 4.143 4.350 0.004 0.000 0.193 357 E C 2.136 178.785 176.600 0.082 0.000 0.988 357 E CA 0.944 57.433 56.400 0.149 0.000 0.828 357 E CB -0.080 29.726 29.700 0.176 0.000 0.763 357 E HN 0.664 nan 8.360 nan 0.000 0.478 358 Q N 0.204 120.017 119.800 0.022 0.000 2.119 358 Q HA -0.105 4.237 4.340 0.004 0.000 0.201 358 Q C 2.253 178.264 176.000 0.018 0.000 0.972 358 Q CA 1.202 57.009 55.803 0.006 0.000 0.847 358 Q CB -0.092 28.627 28.738 -0.032 0.000 0.903 358 Q HN 0.230 nan 8.270 nan 0.000 0.433 359 A N 0.387 123.213 122.820 0.011 0.000 1.898 359 A HA -0.132 4.190 4.320 0.004 0.000 0.216 359 A C 2.332 179.961 177.584 0.075 0.000 1.181 359 A CA 1.247 53.297 52.037 0.022 0.000 0.620 359 A CB -0.700 18.291 19.000 -0.014 0.000 0.819 359 A HN 0.200 nan 8.150 nan 0.000 0.442 360 V N 0.844 120.835 119.914 0.129 0.000 2.287 360 V HA -0.276 3.846 4.120 0.004 0.000 0.248 360 V C 2.194 178.358 176.094 0.115 0.000 1.053 360 V CA 2.373 64.776 62.300 0.172 0.000 1.027 360 V CB -0.876 31.109 31.823 0.270 0.000 0.646 360 V HN 0.506 nan 8.190 nan 0.000 0.447 361 D N 0.377 120.833 120.400 0.094 0.000 2.123 361 D HA -0.140 4.503 4.640 0.004 0.000 0.196 361 D C 2.218 178.552 176.300 0.056 0.000 0.992 361 D CA 1.692 55.734 54.000 0.069 0.000 0.833 361 D CB -0.373 40.460 40.800 0.055 0.000 0.954 361 D HN 0.458 nan 8.370 nan 0.000 0.455 362 A N 0.577 123.426 122.820 0.048 0.000 1.877 362 A HA -0.130 4.192 4.320 0.004 0.000 0.216 362 A C 2.546 180.159 177.584 0.050 0.000 1.186 362 A CA 1.252 53.312 52.037 0.038 0.000 0.620 362 A CB -0.732 18.282 19.000 0.023 0.000 0.822 362 A HN 0.151 nan 8.150 nan 0.000 0.443 363 V N 0.036 119.989 119.914 0.066 0.000 2.358 363 V HA -0.226 3.897 4.120 0.004 0.000 0.246 363 V C 2.640 178.800 176.094 0.110 0.000 1.047 363 V CA 2.160 64.514 62.300 0.089 0.000 1.035 363 V CB -0.806 31.083 31.823 0.111 0.000 0.658 363 V HN 0.653 nan 8.190 nan 0.000 0.452 364 R N 0.404 120.958 120.500 0.090 0.000 2.081 364 R HA -0.167 4.175 4.340 0.004 0.000 0.235 364 R C 2.246 178.583 176.300 0.061 0.000 1.131 364 R CA 1.674 57.816 56.100 0.071 0.000 0.960 364 R CB -0.417 29.917 30.300 0.056 0.000 0.856 364 R HN 0.484 nan 8.270 nan 0.000 0.436 365 A N 0.393 123.245 122.820 0.054 0.000 2.019 365 A HA -0.139 4.183 4.320 0.004 0.000 0.219 365 A C 2.018 179.630 177.584 0.046 0.000 1.164 365 A CA 1.739 53.801 52.037 0.043 0.000 0.644 365 A CB -0.429 18.592 19.000 0.035 0.000 0.805 365 A HN 0.585 nan 8.150 nan 0.000 0.449 366 S N -1.874 113.862 115.700 0.061 0.000 2.562 366 S HA 0.356 4.828 4.470 0.004 0.000 0.221 366 S C 1.375 176.029 174.600 0.089 0.000 0.975 366 S CA 1.055 59.295 58.200 0.067 0.000 0.918 366 S CB -0.381 62.859 63.200 0.066 0.000 0.772 366 S HN 1.924 nan 8.310 nan 0.000 0.531 367 G N 0.516 109.368 108.800 0.088 0.000 2.136 367 G HA2 -0.264 3.699 3.960 0.004 0.000 0.242 367 G HA3 -0.264 3.699 3.960 0.004 0.000 0.242 367 G C -0.268 174.689 174.900 0.095 0.000 0.989 367 G CA 0.111 45.253 45.100 0.070 0.000 0.682 367 G HN 0.620 nan 8.290 nan 0.000 0.522 368 F N 0.981 120.927 119.950 -0.008 0.000 2.408 368 F HA 0.568 5.098 4.527 0.005 0.000 0.344 368 F C 1.046 176.828 175.800 -0.030 0.000 1.112 368 F CA 0.168 58.160 58.000 -0.013 0.000 1.096 368 F CB 1.381 40.381 39.000 -0.000 0.000 1.129 368 F HN 1.306 nan 8.300 nan 0.000 0.486 369 A N 3.865 126.303 122.820 -0.636 0.000 2.799 369 A HA -0.297 4.025 4.320 0.004 0.000 0.287 369 A C 1.632 179.094 177.584 -0.203 0.000 1.484 369 A CA 1.465 53.241 52.037 -0.436 0.000 0.813 369 A CB -2.391 16.411 19.000 -0.329 0.000 1.009 369 A HN 0.932 nan 8.150 nan 0.000 0.545 370 E N 0.104 120.219 120.200 -0.142 0.000 2.070 370 E HA -0.253 4.100 4.350 0.004 0.000 0.197 370 E C 2.374 178.925 176.600 -0.082 0.000 1.004 370 E CA 1.802 58.157 56.400 -0.075 0.000 0.805 370 E CB -0.225 29.447 29.700 -0.047 0.000 0.744 370 E HN 1.241 nan 8.360 nan 0.000 0.451 371 S N 0.804 116.440 115.700 -0.106 0.000 2.423 371 S HA -0.128 4.344 4.470 0.004 0.000 0.231 371 S C 2.024 176.558 174.600 -0.109 0.000 1.014 371 S CA 0.606 58.751 58.200 -0.092 0.000 0.965 371 S CB -0.185 62.956 63.200 -0.099 0.000 0.785 371 S HN 0.151 nan 8.310 nan 0.000 0.495 372 L N 1.032 122.151 121.223 -0.173 0.000 2.093 372 L HA 0.297 4.640 4.340 0.004 0.000 0.208 372 L C 1.051 177.842 176.870 -0.132 0.000 1.085 372 L CA 1.348 56.052 54.840 -0.227 0.000 0.755 372 L CB -0.392 41.454 42.059 -0.356 0.000 0.904 372 L HN 0.371 nan 8.230 nan 0.000 0.435 373 L N 1.136 122.273 121.223 -0.143 0.000 2.583 373 L HA 0.124 4.467 4.340 0.004 0.000 0.239 373 L C -0.276 176.630 176.870 0.060 0.000 1.347 373 L CA -0.407 54.386 54.840 -0.079 0.000 1.246 373 L CB -0.921 41.094 42.059 -0.073 0.000 1.496 373 L HN 0.122 nan 8.230 nan 0.000 0.413 374 D N 3.162 123.637 120.400 0.125 0.000 2.358 374 D HA 0.068 4.710 4.640 0.004 0.000 0.258 374 D C -1.182 175.172 176.300 0.091 0.000 1.223 374 D CA -1.952 52.121 54.000 0.123 0.000 0.886 374 D CB 1.415 42.344 40.800 0.215 0.000 1.120 374 D HN 0.104 nan 8.370 nan 0.000 0.482 375 P HA -0.077 nan 4.420 nan 0.000 0.228 375 P C 0.907 178.235 177.300 0.047 0.000 1.151 375 P CA 0.501 63.636 63.100 0.058 0.000 0.770 375 P CB 0.115 31.849 31.700 0.056 0.000 0.786 376 A N 0.096 122.948 122.820 0.053 0.000 2.070 376 A HA -0.093 4.229 4.320 0.004 0.000 0.220 376 A C 2.184 179.801 177.584 0.054 0.000 1.159 376 A CA 0.936 53.001 52.037 0.046 0.000 0.656 376 A CB -1.413 17.614 19.000 0.045 0.000 0.800 376 A HN 0.184 nan 8.150 nan 0.000 0.453 377 L N -0.376 120.854 121.223 0.012 0.000 2.395 377 L HA -0.052 4.290 4.340 0.004 0.000 0.218 377 L C 0.315 177.205 176.870 0.033 0.000 1.130 377 L CA -0.109 54.726 54.840 -0.008 0.000 0.826 377 L CB -0.686 41.127 42.059 -0.410 0.000 0.941 377 L HN 0.392 nan 8.230 nan 0.000 0.451 378 N N 0.822 119.541 118.700 0.032 0.000 2.294 378 N HA -0.080 4.663 4.740 0.004 0.000 0.263 378 N C 0.736 176.302 175.510 0.093 0.000 1.281 378 N CA -0.117 53.003 53.050 0.118 0.000 0.846 378 N CB 0.527 39.072 38.487 0.096 0.000 1.061 378 N HN 0.141 nan 8.380 nan 0.000 0.478 379 R N 1.962 122.547 120.500 0.143 0.000 2.344 379 R HA 0.118 4.461 4.340 0.004 0.000 0.209 379 R C 1.525 177.829 176.300 0.008 0.000 0.886 379 R CA 0.106 56.178 56.100 -0.046 0.000 1.040 379 R CB -0.325 29.777 30.300 -0.330 0.000 1.114 379 R HN 0.587 nan 8.270 nan 0.000 0.547 380 A N 1.694 124.575 122.820 0.102 0.000 1.902 380 A HA -0.144 4.179 4.320 0.004 0.000 0.217 380 A C 1.801 179.542 177.584 0.262 0.000 1.181 380 A CA 1.259 53.389 52.037 0.155 0.000 0.623 380 A CB -0.103 18.941 19.000 0.073 0.000 0.818 380 A HN 0.078 nan 8.150 nan 0.000 0.443 381 E N -0.096 120.210 120.200 0.176 0.000 2.107 381 E HA -0.082 4.270 4.350 0.004 0.000 0.191 381 E C 2.208 178.868 176.600 0.100 0.000 0.982 381 E CA 1.149 57.649 56.400 0.167 0.000 0.809 381 E CB -0.682 29.088 29.700 0.116 0.000 0.756 381 E HN 0.391 nan 8.360 nan 0.000 0.459 382 V N 1.633 121.575 119.914 0.048 0.000 2.343 382 V HA -0.240 3.882 4.120 0.004 0.000 0.247 382 V C 2.552 178.638 176.094 -0.012 0.000 1.051 382 V CA 1.356 63.655 62.300 -0.002 0.000 1.036 382 V CB -0.553 31.232 31.823 -0.062 0.000 0.654 382 V HN 0.176 nan 8.190 nan 0.000 0.451 383 L N 0.032 121.258 121.223 0.005 0.000 2.042 383 L HA -0.190 4.153 4.340 0.004 0.000 0.210 383 L C 2.688 179.429 176.870 -0.214 0.000 1.076 383 L CA 1.655 56.435 54.840 -0.099 0.000 0.749 383 L CB -0.709 41.306 42.059 -0.072 0.000 0.893 383 L HN 0.364 nan 8.230 nan 0.000 0.432 384 A N -0.127 122.629 122.820 -0.106 0.000 1.933 384 A HA -0.197 4.125 4.320 0.004 0.000 0.218 384 A C 2.368 179.903 177.584 -0.083 0.000 1.175 384 A CA 1.409 53.319 52.037 -0.212 0.000 0.628 384 A CB -0.434 18.579 19.000 0.021 0.000 0.814 384 A HN 0.334 nan 8.150 nan 0.000 0.444 385 R N -0.376 120.104 120.500 -0.034 0.000 2.081 385 R HA -0.113 4.230 4.340 0.004 0.000 0.235 385 R C 1.528 177.788 176.300 -0.067 0.000 1.131 385 R CA 1.417 57.506 56.100 -0.019 0.000 0.960 385 R CB -0.425 29.874 30.300 -0.002 0.000 0.856 385 R HN 0.451 nan 8.270 nan 0.000 0.436 386 D N 0.876 121.208 120.400 -0.113 0.000 2.117 386 D HA -0.123 4.519 4.640 0.004 0.000 0.197 386 D C 1.980 178.143 176.300 -0.228 0.000 0.987 386 D CA 1.029 54.954 54.000 -0.125 0.000 0.829 386 D CB -0.141 40.587 40.800 -0.121 0.000 0.961 386 D HN 0.162 nan 8.370 nan 0.000 0.460 387 L N 0.776 121.737 121.223 -0.437 0.000 2.093 387 L HA -0.144 4.199 4.340 0.004 0.000 0.208 387 L C 1.857 178.462 176.870 -0.442 0.000 1.085 387 L CA 0.888 55.278 54.840 -0.749 0.000 0.755 387 L CB -0.245 40.790 42.059 -1.706 0.000 0.904 387 L HN -0.080 nan 8.230 nan 0.000 0.435 388 D N 0.318 120.662 120.400 -0.094 0.000 2.218 388 D HA -0.158 4.485 4.640 0.004 0.000 0.204 388 D C 2.103 178.419 176.300 0.027 0.000 0.976 388 D CA 1.185 55.264 54.000 0.133 0.000 0.853 388 D CB 0.079 40.963 40.800 0.140 0.000 0.939 388 D HN 0.380 nan 8.370 nan 0.000 0.481 389 K N -0.131 120.250 120.400 -0.032 0.000 2.166 389 K HA 0.114 4.436 4.320 0.004 0.000 0.201 389 K C 2.302 178.889 176.600 -0.021 0.000 1.052 389 K CA 0.147 56.424 56.287 -0.016 0.000 0.969 389 K CB 0.193 32.687 32.500 -0.010 0.000 0.761 389 K HN 0.074 nan 8.250 nan 0.000 0.459 390 L N 1.313 122.499 121.223 -0.062 0.000 2.056 390 L HA -0.128 4.215 4.340 0.004 0.000 0.207 390 L C 1.824 178.664 176.870 -0.050 0.000 1.078 390 L CA 0.924 55.734 54.840 -0.050 0.000 0.749 390 L CB -0.259 41.737 42.059 -0.106 0.000 0.901 390 L HN 0.220 nan 8.230 nan 0.000 0.433 391 N N -0.103 118.554 118.700 -0.071 0.000 2.424 391 N HA -0.014 4.729 4.740 0.004 0.000 0.178 391 N C 1.340 176.864 175.510 0.023 0.000 1.060 391 N CA 1.054 54.094 53.050 -0.017 0.000 0.901 391 N CB 0.430 38.929 38.487 0.020 0.000 0.979 391 N HN 0.379 nan 8.380 nan 0.000 0.451 392 G N 1.118 109.933 108.800 0.024 0.000 2.198 392 G HA2 -0.262 3.700 3.960 0.004 0.000 0.260 392 G HA3 -0.262 3.700 3.960 0.004 0.000 0.260 392 G C -0.022 174.902 174.900 0.039 0.000 1.025 392 G CA 0.930 46.046 45.100 0.027 0.000 0.769 392 G HN 0.728 nan 8.290 nan 0.000 0.507 393 S N -2.592 113.152 115.700 0.074 0.000 2.688 393 S HA 0.809 5.282 4.470 0.004 0.000 0.266 393 S C 0.096 174.772 174.600 0.127 0.000 1.061 393 S CA 0.643 58.882 58.200 0.065 0.000 0.844 393 S CB 0.897 64.118 63.200 0.036 0.000 1.103 393 S HN 1.805 nan 8.310 nan 0.000 0.471 394 S N 0.333 116.030 115.700 -0.006 0.000 2.397 394 S HA 0.742 5.214 4.470 0.004 0.000 0.261 394 S C 0.751 175.207 174.600 -0.240 0.000 1.151 394 S CA 0.947 59.010 58.200 -0.228 0.000 1.022 394 S CB -0.398 62.620 63.200 -0.303 0.000 1.187 394 S HN 1.918 nan 8.310 nan 0.000 0.473 395 E N -0.077 119.901 120.200 -0.370 0.000 4.250 395 E HA -0.197 4.155 4.350 0.004 0.000 0.325 395 E C 0.889 177.405 176.600 -0.140 0.000 0.640 395 E CA 1.767 58.041 56.400 -0.211 0.000 1.343 395 E CB -2.097 27.547 29.700 -0.094 0.000 1.759 395 E HN 0.798 nan 8.360 nan 0.000 0.401 396 W N 0.555 121.790 121.300 -0.109 0.000 2.342 396 W HA -0.146 4.517 4.660 0.004 0.000 0.297 396 W C 1.616 178.051 176.519 -0.141 0.000 1.213 396 W CA 1.293 58.561 57.345 -0.128 0.000 1.251 396 W CB -1.062 28.295 29.460 -0.172 0.000 1.136 396 W HN 0.075 nan 8.180 nan 0.000 0.526 397 R N 0.758 120.687 120.500 -0.953 0.000 2.159 397 R HA -0.098 4.244 4.340 0.004 0.000 0.237 397 R C 2.255 178.392 176.300 -0.271 0.000 1.131 397 R CA 1.872 57.492 56.100 -0.799 0.000 0.982 397 R CB -0.349 29.387 30.300 -0.940 0.000 0.868 397 R HN 0.083 nan 8.270 nan 0.000 0.453 398 S N -0.387 115.190 115.700 -0.205 0.000 2.535 398 S HA 0.071 4.544 4.470 0.004 0.000 0.214 398 S C 1.424 176.008 174.600 -0.027 0.000 0.980 398 S CA 0.143 58.287 58.200 -0.093 0.000 0.907 398 S CB 0.417 63.559 63.200 -0.096 0.000 0.790 398 S HN 0.138 nan 8.310 nan 0.000 0.510 399 R N 1.901 122.406 120.500 0.008 0.000 2.250 399 R HA 0.325 4.668 4.340 0.004 0.000 0.194 399 R C 0.620 176.962 176.300 0.069 0.000 0.927 399 R CA 0.055 56.178 56.100 0.039 0.000 1.052 399 R CB -0.239 30.091 30.300 0.050 0.000 1.055 399 R HN 0.506 nan 8.270 nan 0.000 0.537 400 I N -1.366 119.273 120.570 0.114 0.000 2.764 400 I HA 0.466 4.639 4.170 0.004 0.000 0.294 400 I C -0.340 175.849 176.117 0.120 0.000 1.045 400 I CA -0.383 60.999 61.300 0.135 0.000 1.340 400 I CB 1.692 39.816 38.000 0.207 0.000 1.436 400 I HN -0.062 nan 8.210 nan 0.000 0.567 401 T N 3.284 117.898 114.554 0.099 0.000 2.932 401 T HA 0.605 4.957 4.350 0.004 0.000 0.318 401 T C -0.696 174.046 174.700 0.070 0.000 1.265 401 T CA -0.270 61.878 62.100 0.080 0.000 1.036 401 T CB 1.309 70.209 68.868 0.052 0.000 1.209 401 T HN 1.015 nan 8.240 nan 0.000 0.484 402 A N 3.095 125.952 122.820 0.061 0.000 2.520 402 A HA 0.526 4.849 4.320 0.004 0.000 0.245 402 A C 0.964 178.575 177.584 0.045 0.000 1.072 402 A CA 0.259 52.329 52.037 0.054 0.000 0.761 402 A CB -0.346 18.675 19.000 0.035 0.000 1.004 402 A HN 1.219 nan 8.150 nan 0.000 0.499 403 S N 2.857 118.586 115.700 0.049 0.000 2.608 403 S HA 0.301 4.773 4.470 0.004 0.000 0.261 403 S C -1.767 172.855 174.600 0.038 0.000 1.314 403 S CA -0.571 57.651 58.200 0.036 0.000 0.992 403 S CB 0.217 63.435 63.200 0.030 0.000 0.935 403 S HN 0.447 nan 8.310 nan 0.000 0.564 404 P HA -0.110 nan 4.420 nan 0.000 0.216 404 P C 1.627 178.956 177.300 0.047 0.000 1.153 404 P CA 2.157 65.278 63.100 0.035 0.000 0.858 404 P CB -0.302 31.417 31.700 0.032 0.000 0.789 405 A N -0.825 122.027 122.820 0.053 0.000 1.902 405 A HA -0.164 4.159 4.320 0.004 0.000 0.217 405 A C 2.317 179.946 177.584 0.075 0.000 1.181 405 A CA 1.877 53.957 52.037 0.071 0.000 0.623 405 A CB -1.683 17.350 19.000 0.055 0.000 0.818 405 A HN 0.055 nan 8.150 nan 0.000 0.443 406 V N 0.148 120.109 119.914 0.080 0.000 2.548 406 V HA -0.222 3.900 4.120 0.004 0.000 0.249 406 V C 2.367 178.476 176.094 0.026 0.000 1.055 406 V CA 1.668 64.028 62.300 0.100 0.000 1.065 406 V CB -0.670 31.242 31.823 0.148 0.000 0.681 406 V HN 0.561 nan 8.190 nan 0.000 0.462 407 I N 0.258 120.839 120.570 0.017 0.000 2.163 407 I HA -0.276 3.896 4.170 0.004 0.000 0.243 407 I C 2.314 178.407 176.117 -0.039 0.000 1.085 407 I CA 1.771 63.065 61.300 -0.010 0.000 1.347 407 I CB -0.474 37.530 38.000 0.006 0.000 1.044 407 I HN 0.319 nan 8.210 nan 0.000 0.408 408 D N -0.118 120.274 120.400 -0.014 0.000 2.117 408 D HA -0.218 4.425 4.640 0.004 0.000 0.197 408 D C 1.980 178.093 176.300 -0.311 0.000 0.987 408 D CA 1.249 55.234 54.000 -0.025 0.000 0.829 408 D CB -0.344 40.549 40.800 0.154 0.000 0.961 408 D HN 0.286 nan 8.370 nan 0.000 0.460 409 Y N 1.741 121.666 120.300 -0.624 0.000 2.114 409 Y HA -0.163 4.389 4.550 0.004 0.000 0.284 409 Y C 2.342 177.868 175.900 -0.623 0.000 1.143 409 Y CA 0.519 57.998 58.100 -1.036 0.000 1.135 409 Y CB -0.721 37.319 38.460 -0.700 0.000 0.980 409 Y HN -0.206 nan 8.280 nan 0.000 0.499 410 V N 1.198 120.951 119.914 -0.269 0.000 2.332 410 V HA -0.356 3.767 4.120 0.004 0.000 0.248 410 V C 2.252 178.222 176.094 -0.206 0.000 1.055 410 V CA 2.122 64.268 62.300 -0.257 0.000 1.038 410 V CB -0.753 30.967 31.823 -0.171 0.000 0.651 410 V HN 0.395 nan 8.190 nan 0.000 0.450 411 N N 0.158 118.760 118.700 -0.163 0.000 2.069 411 N HA -0.203 4.539 4.740 0.004 0.000 0.191 411 N C 1.966 177.407 175.510 -0.115 0.000 1.031 411 N CA 1.626 54.610 53.050 -0.109 0.000 0.852 411 N CB -0.497 37.953 38.487 -0.062 0.000 1.018 411 N HN 0.361 nan 8.380 nan 0.000 0.423 412 R N 1.177 121.574 120.500 -0.171 0.000 2.075 412 R HA 0.093 4.435 4.340 0.004 0.000 0.232 412 R C 2.121 178.321 176.300 -0.166 0.000 1.126 412 R CA 0.985 57.017 56.100 -0.112 0.000 0.963 412 R CB -0.795 29.462 30.300 -0.072 0.000 0.858 412 R HN 0.234 nan 8.270 nan 0.000 0.435 413 L N 0.291 121.349 121.223 -0.275 0.000 2.083 413 L HA -0.143 4.199 4.340 0.004 0.000 0.209 413 L C 2.231 178.999 176.870 -0.171 0.000 1.083 413 L CA 1.737 56.403 54.840 -0.291 0.000 0.752 413 L CB -0.441 41.403 42.059 -0.358 0.000 0.899 413 L HN 0.320 nan 8.230 nan 0.000 0.433 414 E N -0.318 119.797 120.200 -0.141 0.000 2.152 414 E HA -0.229 4.123 4.350 0.004 0.000 0.192 414 E C 1.994 178.557 176.600 -0.061 0.000 0.983 414 E CA 0.737 57.081 56.400 -0.093 0.000 0.818 414 E CB 0.054 29.702 29.700 -0.087 0.000 0.758 414 E HN 0.485 nan 8.360 nan 0.000 0.467 415 E N 1.206 121.374 120.200 -0.054 0.000 2.077 415 E HA -0.187 4.166 4.350 0.004 0.000 0.193 415 E C 2.075 178.666 176.600 -0.014 0.000 0.989 415 E CA 0.822 57.209 56.400 -0.022 0.000 0.800 415 E CB -0.009 29.691 29.700 -0.000 0.000 0.746 415 E HN 0.195 nan 8.360 nan 0.000 0.452 416 I N 0.726 121.281 120.570 -0.026 0.000 2.208 416 I HA -0.291 3.882 4.170 0.004 0.000 0.245 416 I C 2.874 178.982 176.117 -0.014 0.000 1.097 416 I CA 1.155 62.449 61.300 -0.010 0.000 1.363 416 I CB -0.334 37.646 38.000 -0.032 0.000 1.051 416 I HN 0.153 nan 8.210 nan 0.000 0.413 417 R N 0.998 121.481 120.500 -0.030 0.000 2.070 417 R HA -0.196 4.146 4.340 0.004 0.000 0.233 417 R C 1.857 178.148 176.300 -0.014 0.000 1.137 417 R CA 2.122 58.210 56.100 -0.019 0.000 0.945 417 R CB -0.204 30.077 30.300 -0.031 0.000 0.845 417 R HN 0.263 nan 8.270 nan 0.000 0.430 418 D N 0.347 120.736 120.400 -0.018 0.000 2.144 418 D HA -0.116 4.527 4.640 0.004 0.000 0.199 418 D C 1.275 177.569 176.300 -0.010 0.000 0.984 418 D CA 1.045 55.037 54.000 -0.014 0.000 0.834 418 D CB -0.317 40.474 40.800 -0.015 0.000 0.955 418 D HN 0.258 nan 8.370 nan 0.000 0.465 419 N N -0.057 118.638 118.700 -0.008 0.000 2.412 419 N HA -0.030 4.713 4.740 0.004 0.000 0.184 419 N C 0.111 175.611 175.510 -0.016 0.000 1.101 419 N CA 0.104 53.149 53.050 -0.009 0.000 0.881 419 N CB 0.533 39.020 38.487 0.000 0.000 0.969 419 N HN -0.137 nan 8.380 nan 0.000 0.459 420 V N 1.324 121.229 119.914 -0.015 0.000 5.830 420 V HA -0.230 3.893 4.120 0.004 0.000 0.274 420 V C -0.099 175.961 176.094 -0.056 0.000 0.632 420 V CA 0.549 62.835 62.300 -0.023 0.000 0.594 420 V CB -1.690 30.123 31.823 -0.018 0.000 0.249 420 V HN 0.324 nan 8.190 nan 0.000 0.697 421 D N 1.376 121.754 120.400 -0.037 0.000 2.468 421 D HA 0.453 5.096 4.640 0.004 0.000 0.218 421 D C 1.349 177.586 176.300 -0.105 0.000 1.155 421 D CA 0.682 54.656 54.000 -0.043 0.000 0.924 421 D CB 1.123 41.961 40.800 0.063 0.000 1.029 421 D HN 0.373 nan 8.370 nan 0.000 0.515 422 G N 4.246 112.843 108.800 -0.337 0.000 2.480 422 G HA2 -0.198 3.764 3.960 0.004 0.000 0.216 422 G HA3 -0.198 3.764 3.960 0.004 0.000 0.216 422 G C -0.773 173.932 174.900 -0.326 0.000 1.200 422 G CA 0.376 45.127 45.100 -0.581 0.000 0.782 422 G HN 0.429 nan 8.290 nan 0.000 0.554 423 P HA -0.074 nan 4.420 nan 0.000 0.216 423 P C 2.206 179.535 177.300 0.048 0.000 1.153 423 P CA 2.112 65.228 63.100 0.026 0.000 0.858 423 P CB -0.178 31.569 31.700 0.078 0.000 0.789 424 A N -0.075 122.750 122.820 0.009 0.000 1.902 424 A HA -0.171 4.151 4.320 0.004 0.000 0.217 424 A C 2.150 179.855 177.584 0.201 0.000 1.181 424 A CA 1.297 53.345 52.037 0.018 0.000 0.623 424 A CB -1.698 17.323 19.000 0.036 0.000 0.818 424 A HN 0.150 nan 8.150 nan 0.000 0.443 425 L N 0.267 121.591 121.223 0.169 0.000 2.046 425 L HA -0.111 4.231 4.340 0.004 0.000 0.208 425 L C 2.367 179.423 176.870 0.310 0.000 1.077 425 L CA 2.102 57.079 54.840 0.228 0.000 0.747 425 L CB -0.913 41.241 42.059 0.158 0.000 0.896 425 L HN 0.253 nan 8.230 nan 0.000 0.432 426 V N 0.834 120.908 119.914 0.267 0.000 2.392 426 V HA -0.275 3.847 4.120 0.004 0.000 0.249 426 V C 3.041 179.334 176.094 0.331 0.000 1.059 426 V CA 1.542 64.014 62.300 0.286 0.000 1.051 426 V CB -1.142 30.826 31.823 0.242 0.000 0.658 426 V HN 0.601 nan 8.190 nan 0.000 0.455 427 A N -1.023 121.938 122.820 0.236 0.000 1.883 427 A HA -0.271 4.052 4.320 0.004 0.000 0.217 427 A C 2.134 179.844 177.584 0.210 0.000 1.186 427 A CA 1.928 54.075 52.037 0.182 0.000 0.624 427 A CB -0.824 18.191 19.000 0.026 0.000 0.822 427 A HN 0.665 nan 8.150 nan 0.000 0.444 428 H N -1.922 117.283 119.070 0.226 0.000 2.421 428 H HA -0.130 4.428 4.556 0.004 0.000 0.298 428 H C 2.080 177.529 175.328 0.202 0.000 1.087 428 H CA 1.617 57.774 56.048 0.182 0.000 1.330 428 H CB -0.270 29.582 29.762 0.150 0.000 1.388 428 H HN 0.695 nan 8.280 nan 0.000 0.526 429 H N 0.269 119.554 119.070 0.359 0.000 2.326 429 H HA -0.173 4.384 4.556 0.003 0.000 0.301 429 H C 2.222 177.831 175.328 0.468 0.000 1.081 429 H CA 1.711 58.041 56.048 0.470 0.000 1.334 429 H CB -0.256 29.815 29.762 0.516 0.000 1.385 429 H HN 0.350 nan 8.280 nan 0.000 0.504 430 Y N 1.251 121.849 120.300 0.497 0.000 2.097 430 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 430 Y C 2.549 178.555 175.900 0.176 0.000 1.152 430 Y CA 1.850 60.191 58.100 0.401 0.000 1.136 430 Y CB -0.691 37.989 38.460 0.368 0.000 0.975 430 Y HN -0.039 nan 8.280 nan 0.000 0.498 431 V N 1.068 120.986 119.914 0.007 0.000 2.343 431 V HA -0.280 3.843 4.120 0.004 0.000 0.247 431 V C 2.539 178.456 176.094 -0.295 0.000 1.051 431 V CA 2.182 64.328 62.300 -0.258 0.000 1.036 431 V CB -0.577 31.084 31.823 -0.271 0.000 0.654 431 V HN 0.334 nan 8.190 nan 0.000 0.451 432 R N -1.040 119.329 120.500 -0.219 0.000 2.052 432 R HA 0.004 4.346 4.340 0.004 0.000 0.224 432 R C 2.210 178.408 176.300 -0.171 0.000 1.149 432 R CA 1.493 57.461 56.100 -0.220 0.000 0.962 432 R CB -1.024 29.010 30.300 -0.443 0.000 0.856 432 R HN 0.546 nan 8.270 nan 0.000 0.433 433 Y N 0.589 120.856 120.300 -0.054 0.000 2.220 433 Y HA -0.081 4.471 4.550 0.003 0.000 0.291 433 Y C 2.185 177.928 175.900 -0.263 0.000 1.129 433 Y CA 0.526 58.550 58.100 -0.125 0.000 1.161 433 Y CB -0.608 37.688 38.460 -0.273 0.000 0.997 433 Y HN -0.054 nan 8.280 nan 0.000 0.522 434 L N -0.040 121.034 121.223 -0.248 0.000 2.141 434 L HA -0.004 4.338 4.340 0.004 0.000 0.209 434 L C 2.374 179.128 176.870 -0.193 0.000 1.094 434 L CA 1.854 56.478 54.840 -0.359 0.000 0.763 434 L CB -1.120 40.672 42.059 -0.445 0.000 0.908 434 L HN 0.215 nan 8.230 nan 0.000 0.437 435 G N -1.094 107.620 108.800 -0.143 0.000 2.418 435 G HA2 -0.267 3.696 3.960 0.004 0.000 0.217 435 G HA3 -0.267 3.696 3.960 0.004 0.000 0.217 435 G C 1.259 176.224 174.900 0.109 0.000 1.158 435 G CA 0.867 45.979 45.100 0.020 0.000 0.771 435 G HN 0.395 nan 8.290 nan 0.000 0.545 436 D N 0.562 121.038 120.400 0.126 0.000 2.144 436 D HA -0.055 4.587 4.640 0.004 0.000 0.199 436 D C 2.604 179.003 176.300 0.165 0.000 0.984 436 D CA 0.472 54.600 54.000 0.213 0.000 0.834 436 D CB -0.249 40.685 40.800 0.223 0.000 0.955 436 D HN 0.308 nan 8.370 nan 0.000 0.465 437 L N 0.537 121.724 121.223 -0.060 0.000 2.141 437 L HA -0.115 4.228 4.340 0.004 0.000 0.209 437 L C 2.182 179.024 176.870 -0.046 0.000 1.094 437 L CA 0.732 55.449 54.840 -0.205 0.000 0.763 437 L CB -0.107 41.728 42.059 -0.374 0.000 0.908 437 L HN -0.044 nan 8.230 nan 0.000 0.437 438 S N -0.411 115.290 115.700 0.001 0.000 2.356 438 S HA 0.072 4.545 4.470 0.004 0.000 0.179 438 S C 1.855 176.505 174.600 0.083 0.000 0.940 438 S CA 0.417 58.637 58.200 0.034 0.000 0.955 438 S CB -0.970 62.245 63.200 0.024 0.000 0.861 438 S HN 0.359 nan 8.310 nan 0.000 0.527 439 G N 0.958 109.830 108.800 0.120 0.000 2.509 439 G HA2 0.080 4.043 3.960 0.004 0.000 0.218 439 G HA3 0.080 4.043 3.960 0.004 0.000 0.218 439 G C 1.321 176.321 174.900 0.167 0.000 1.124 439 G CA 0.792 45.980 45.100 0.145 0.000 0.776 439 G HN 0.561 nan 8.290 nan 0.000 0.547 440 G N 0.340 109.288 108.800 0.247 0.000 2.442 440 G HA2 -0.293 3.669 3.960 0.004 0.000 0.219 440 G HA3 -0.293 3.669 3.960 0.004 0.000 0.219 440 G C 1.617 176.622 174.900 0.175 0.000 1.141 440 G CA 1.184 46.517 45.100 0.389 0.000 0.763 440 G HN 0.543 nan 8.290 nan 0.000 0.554 441 Q N -0.213 119.673 119.800 0.142 0.000 2.124 441 Q HA -0.086 4.257 4.340 0.004 0.000 0.202 441 Q C 2.601 178.584 176.000 -0.028 0.000 0.977 441 Q CA 1.620 57.462 55.803 0.066 0.000 0.850 441 Q CB -0.135 28.647 28.738 0.075 0.000 0.901 441 Q HN 0.330 nan 8.270 nan 0.000 0.429 442 V N 0.526 120.431 119.914 -0.016 0.000 2.379 442 V HA -0.245 3.877 4.120 0.004 0.000 0.245 442 V C 2.184 178.213 176.094 -0.109 0.000 1.044 442 V CA 1.566 63.840 62.300 -0.042 0.000 1.036 442 V CB -0.444 31.379 31.823 -0.001 0.000 0.664 442 V HN 0.406 nan 8.190 nan 0.000 0.453 443 I N 0.698 121.185 120.570 -0.138 0.000 2.163 443 I HA -0.268 3.904 4.170 0.004 0.000 0.243 443 I C 2.713 178.566 176.117 -0.441 0.000 1.085 443 I CA 1.612 62.772 61.300 -0.234 0.000 1.347 443 I CB -0.653 37.245 38.000 -0.169 0.000 1.044 443 I HN 0.292 nan 8.210 nan 0.000 0.408 444 A N 0.953 123.369 122.820 -0.674 0.000 1.908 444 A HA -0.227 4.095 4.320 0.004 0.000 0.218 444 A C 2.398 179.809 177.584 -0.288 0.000 1.181 444 A CA 1.637 53.329 52.037 -0.574 0.000 0.627 444 A CB -0.616 18.159 19.000 -0.375 0.000 0.818 444 A HN 0.350 nan 8.150 nan 0.000 0.445 445 R N -1.122 119.251 120.500 -0.211 0.000 2.096 445 R HA -0.057 4.286 4.340 0.004 0.000 0.235 445 R C 2.240 178.420 176.300 -0.201 0.000 1.127 445 R CA 1.658 57.661 56.100 -0.162 0.000 0.968 445 R CB -0.410 29.818 30.300 -0.119 0.000 0.861 445 R HN 0.555 nan 8.270 nan 0.000 0.440 446 M N -0.188 119.290 119.600 -0.204 0.000 2.159 446 M HA -0.129 4.353 4.480 0.004 0.000 0.263 446 M C 2.110 178.275 176.300 -0.225 0.000 1.063 446 M CA 1.345 56.525 55.300 -0.200 0.000 1.110 446 M CB -0.109 32.436 32.600 -0.092 0.000 1.374 446 M HN 0.089 nan 8.290 nan 0.000 0.411 447 M N -0.190 119.255 119.600 -0.259 0.000 2.175 447 M HA -0.160 4.322 4.480 0.004 0.000 0.264 447 M C 1.996 178.176 176.300 -0.201 0.000 1.063 447 M CA 1.668 56.804 55.300 -0.273 0.000 1.119 447 M CB -1.246 30.994 32.600 -0.601 0.000 1.377 447 M HN 0.360 nan 8.290 nan 0.000 0.415 448 Q N -0.535 119.147 119.800 -0.198 0.000 2.016 448 Q HA -0.151 4.191 4.340 0.004 0.000 0.200 448 Q C 2.318 178.219 176.000 -0.165 0.000 0.978 448 Q CA 1.299 57.018 55.803 -0.140 0.000 0.833 448 Q CB -0.156 28.510 28.738 -0.121 0.000 0.895 448 Q HN 0.465 nan 8.270 nan 0.000 0.427 449 R N -0.166 120.188 120.500 -0.243 0.000 2.070 449 R HA -0.155 4.188 4.340 0.004 0.000 0.232 449 R C 2.203 178.297 176.300 -0.343 0.000 1.138 449 R CA 1.420 57.337 56.100 -0.305 0.000 0.936 449 R CB -0.123 29.928 30.300 -0.416 0.000 0.839 449 R HN 0.380 nan 8.270 nan 0.000 0.429 450 H N -1.309 117.521 119.070 -0.400 0.000 2.389 450 H HA -0.123 4.435 4.556 0.004 0.000 0.299 450 H C 1.017 176.011 175.328 -0.556 0.000 1.081 450 H CA 1.559 57.241 56.048 -0.610 0.000 1.345 450 H CB 0.054 29.155 29.762 -1.102 0.000 1.393 450 H HN 0.430 nan 8.280 nan 0.000 0.520 451 Y N -1.416 118.897 120.300 0.020 0.000 2.500 451 Y HA 0.284 4.836 4.550 0.004 0.000 0.246 451 Y C 1.646 177.530 175.900 -0.028 0.000 1.146 451 Y CA 0.021 58.115 58.100 -0.010 0.000 1.230 451 Y CB 1.097 39.538 38.460 -0.031 0.000 1.214 451 Y HN 0.182 nan 8.280 nan 0.000 0.526 452 G N 1.305 110.134 108.800 0.047 0.000 2.179 452 G HA2 -0.294 3.668 3.960 0.004 0.000 0.257 452 G HA3 -0.294 3.668 3.960 0.004 0.000 0.257 452 G C 0.020 174.935 174.900 0.024 0.000 1.010 452 G CA 0.220 45.331 45.100 0.017 0.000 0.736 452 G HN 0.134 nan 8.290 nan 0.000 0.513 453 V N 1.127 121.057 119.914 0.026 0.000 2.673 453 V HA 0.164 4.286 4.120 0.004 0.000 0.303 453 V C 0.759 176.858 176.094 0.008 0.000 1.046 453 V CA -0.161 62.154 62.300 0.025 0.000 1.126 453 V CB 0.792 32.608 31.823 -0.011 0.000 0.934 453 V HN 0.335 nan 8.190 nan 0.000 0.487 454 D N 6.622 127.036 120.400 0.023 0.000 2.341 454 D HA 0.183 4.826 4.640 0.004 0.000 0.245 454 D C -1.433 174.876 176.300 0.014 0.000 1.106 454 D CA -1.664 52.342 54.000 0.010 0.000 0.905 454 D CB 1.261 42.068 40.800 0.010 0.000 1.202 454 D HN 0.264 nan 8.370 nan 0.000 0.426 455 P HA -0.151 nan 4.420 nan 0.000 0.217 455 P C 0.651 177.950 177.300 -0.000 0.000 1.148 455 P CA 1.243 64.340 63.100 -0.005 0.000 0.828 455 P CB 0.322 32.003 31.700 -0.032 0.000 0.783 456 E N -0.698 119.499 120.200 -0.006 0.000 2.338 456 E HA -0.024 4.329 4.350 0.004 0.000 0.197 456 E C 1.684 178.293 176.600 0.016 0.000 1.007 456 E CA 1.019 57.413 56.400 -0.009 0.000 0.849 456 E CB -0.799 28.894 29.700 -0.012 0.000 0.774 456 E HN 0.220 nan 8.360 nan 0.000 0.506 457 A N -0.051 122.797 122.820 0.047 0.000 2.387 457 A HA 0.265 4.587 4.320 0.004 0.000 0.234 457 A C 0.920 178.603 177.584 0.166 0.000 1.253 457 A CA -0.115 51.969 52.037 0.079 0.000 0.894 457 A CB 0.118 19.173 19.000 0.092 0.000 0.963 457 A HN 0.180 nan 8.150 nan 0.000 0.508 458 L N -0.995 120.327 121.223 0.166 0.000 3.202 458 L HA 0.237 4.580 4.340 0.004 0.000 0.278 458 L C 1.973 178.981 176.870 0.229 0.000 1.268 458 L CA 0.156 55.173 54.840 0.295 0.000 1.034 458 L CB 0.532 42.752 42.059 0.268 0.000 1.407 458 L HN 0.385 nan 8.230 nan 0.000 0.581 459 G N 0.470 109.333 108.800 0.105 0.000 2.450 459 G HA2 -0.346 3.616 3.960 0.004 0.000 0.220 459 G HA3 -0.346 3.616 3.960 0.004 0.000 0.220 459 G C 1.359 176.235 174.900 -0.040 0.000 1.130 459 G CA 0.589 45.710 45.100 0.034 0.000 0.760 459 G HN 0.408 nan 8.290 nan 0.000 0.557 460 F N 0.860 120.679 119.950 -0.219 0.000 2.147 460 F HA -0.168 4.363 4.527 0.005 0.000 0.301 460 F C 2.081 177.558 175.800 -0.538 0.000 1.084 460 F CA 1.321 59.043 58.000 -0.464 0.000 1.268 460 F CB -0.183 38.441 39.000 -0.628 0.000 1.009 460 F HN 0.259 nan 8.300 nan 0.000 0.486 461 Y N -1.874 118.336 120.300 -0.150 0.000 2.490 461 Y HA 0.025 4.577 4.550 0.003 0.000 0.281 461 Y C 0.871 176.684 175.900 -0.145 0.000 1.174 461 Y CA 0.462 58.466 58.100 -0.160 0.000 1.295 461 Y CB -0.443 38.078 38.460 0.101 0.000 1.062 461 Y HN 0.034 nan 8.280 nan 0.000 0.522 462 H N -0.242 118.693 119.070 -0.226 0.000 2.481 462 H HA 0.230 4.788 4.556 0.005 0.000 0.333 462 H C -1.613 173.478 175.328 -0.395 0.000 1.066 462 H CA -0.899 55.059 56.048 -0.150 0.000 1.209 462 H CB 0.574 30.297 29.762 -0.065 0.000 1.445 462 H HN -0.043 nan 8.280 nan 0.000 0.488 463 F N 4.641 124.243 119.950 -0.581 0.000 2.313 463 F HA 0.075 4.606 4.527 0.007 0.000 0.369 463 F C 1.524 176.987 175.800 -0.561 0.000 1.109 463 F CA -0.558 57.167 58.000 -0.458 0.000 1.132 463 F CB 1.229 40.000 39.000 -0.381 0.000 1.291 463 F HN 0.649 nan 8.300 nan 0.000 0.496 464 E N 2.753 122.801 120.200 -0.253 0.000 2.070 464 E HA -0.156 4.196 4.350 0.004 0.000 0.197 464 E C 2.173 178.752 176.600 -0.036 0.000 1.004 464 E CA 1.702 58.066 56.400 -0.060 0.000 0.805 464 E CB -0.199 29.543 29.700 0.071 0.000 0.744 464 E HN 0.688 nan 8.360 nan 0.000 0.451 465 G N -0.520 108.263 108.800 -0.028 0.000 3.383 465 G HA2 0.252 4.214 3.960 0.004 0.000 0.251 465 G HA3 0.252 4.214 3.960 0.004 0.000 0.251 465 G C 0.070 174.948 174.900 -0.037 0.000 1.203 465 G CA -0.289 44.804 45.100 -0.011 0.000 0.852 465 G HN 0.160 nan 8.290 nan 0.000 0.531 466 I N 0.936 121.456 120.570 -0.083 0.000 2.521 466 I HA 0.288 4.460 4.170 0.004 0.000 0.277 466 I C 1.115 177.190 176.117 -0.071 0.000 1.054 466 I CA -0.750 60.481 61.300 -0.115 0.000 1.117 466 I CB 1.735 39.537 38.000 -0.329 0.000 1.217 466 I HN 0.036 nan 8.210 nan 0.000 0.469 467 A N 5.456 128.267 122.820 -0.015 0.000 1.874 467 A HA 0.084 4.407 4.320 0.004 0.000 0.214 467 A C 1.151 178.742 177.584 0.012 0.000 1.189 467 A CA 0.945 52.985 52.037 0.004 0.000 0.615 467 A CB 0.034 19.048 19.000 0.023 0.000 0.830 467 A HN 0.572 nan 8.150 nan 0.000 0.443 468 K N 1.023 121.440 120.400 0.029 0.000 2.231 468 K HA 0.426 4.748 4.320 0.004 0.000 0.255 468 K C 0.138 176.770 176.600 0.053 0.000 1.108 468 K CA -0.250 56.061 56.287 0.040 0.000 0.997 468 K CB 0.652 33.182 32.500 0.049 0.000 1.549 468 K HN 0.330 nan 8.250 nan 0.000 0.419 469 L N 1.644 122.882 121.223 0.024 0.000 2.079 469 L HA -0.239 4.103 4.340 0.004 0.000 0.210 469 L C 2.135 179.041 176.870 0.060 0.000 1.081 469 L CA 1.255 56.105 54.840 0.017 0.000 0.752 469 L CB -0.238 41.809 42.059 -0.019 0.000 0.896 469 L HN 0.445 nan 8.230 nan 0.000 0.433 470 K N -0.195 120.234 120.400 0.049 0.000 2.057 470 K HA -0.101 4.222 4.320 0.004 0.000 0.207 470 K C 2.101 178.737 176.600 0.060 0.000 1.049 470 K CA 1.137 57.453 56.287 0.049 0.000 0.931 470 K CB -0.486 32.036 32.500 0.036 0.000 0.714 470 K HN 0.192 nan 8.250 nan 0.000 0.440 471 V N 0.405 120.359 119.914 0.066 0.000 2.358 471 V HA -0.237 3.886 4.120 0.004 0.000 0.246 471 V C 2.185 178.320 176.094 0.068 0.000 1.047 471 V CA 1.480 63.814 62.300 0.057 0.000 1.035 471 V CB -0.611 31.243 31.823 0.053 0.000 0.658 471 V HN 0.195 nan 8.190 nan 0.000 0.452 472 Y N 1.085 121.384 120.300 -0.001 0.000 2.181 472 Y HA -0.228 4.324 4.550 0.004 0.000 0.288 472 Y C 2.544 178.464 175.900 0.034 0.000 1.146 472 Y CA 1.877 59.978 58.100 0.002 0.000 1.164 472 Y CB -0.048 38.382 38.460 -0.050 0.000 0.982 472 Y HN 0.145 nan 8.280 nan 0.000 0.515 473 K N -0.498 120.005 120.400 0.172 0.000 2.097 473 K HA -0.183 4.139 4.320 0.004 0.000 0.205 473 K C 1.710 178.374 176.600 0.106 0.000 1.050 473 K CA 1.495 57.859 56.287 0.128 0.000 0.938 473 K CB -0.242 32.305 32.500 0.079 0.000 0.718 473 K HN 0.276 nan 8.250 nan 0.000 0.442 474 D N 1.157 121.594 120.400 0.062 0.000 2.117 474 D HA -0.139 4.504 4.640 0.004 0.000 0.197 474 D C 1.568 177.877 176.300 0.016 0.000 0.987 474 D CA 1.229 55.255 54.000 0.043 0.000 0.829 474 D CB 0.226 41.042 40.800 0.027 0.000 0.961 474 D HN 0.192 nan 8.370 nan 0.000 0.460 475 E N -1.162 119.015 120.200 -0.038 0.000 2.106 475 E HA -0.188 4.164 4.350 0.004 0.000 0.192 475 E C 1.796 178.339 176.600 -0.096 0.000 0.984 475 E CA 0.540 56.880 56.400 -0.099 0.000 0.806 475 E CB -0.213 29.379 29.700 -0.180 0.000 0.750 475 E HN 0.435 nan 8.360 nan 0.000 0.458 476 Y N 1.861 122.037 120.300 -0.207 0.000 2.145 476 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 476 Y C 2.225 178.119 175.900 -0.010 0.000 1.145 476 Y CA 1.653 59.686 58.100 -0.110 0.000 1.148 476 Y CB 0.076 38.519 38.460 -0.027 0.000 0.981 476 Y HN -0.152 nan 8.280 nan 0.000 0.507 477 R N -0.086 120.543 120.500 0.214 0.000 2.081 477 R HA -0.157 4.186 4.340 0.004 0.000 0.235 477 R C 2.047 178.357 176.300 0.016 0.000 1.131 477 R CA 1.476 57.661 56.100 0.141 0.000 0.960 477 R CB -0.284 30.101 30.300 0.141 0.000 0.856 477 R HN 0.370 nan 8.270 nan 0.000 0.436 478 E N 1.046 121.238 120.200 -0.013 0.000 2.077 478 E HA -0.172 4.180 4.350 0.004 0.000 0.193 478 E C 1.817 178.364 176.600 -0.087 0.000 0.989 478 E CA 1.245 57.618 56.400 -0.045 0.000 0.800 478 E CB -0.050 29.622 29.700 -0.045 0.000 0.746 478 E HN 0.334 nan 8.360 nan 0.000 0.452 479 K N 0.478 120.796 120.400 -0.137 0.000 2.057 479 K HA -0.066 4.257 4.320 0.004 0.000 0.207 479 K C 2.387 178.870 176.600 -0.194 0.000 1.049 479 K CA 0.786 56.959 56.287 -0.190 0.000 0.931 479 K CB -0.185 32.154 32.500 -0.268 0.000 0.714 479 K HN 0.063 nan 8.250 nan 0.000 0.440 480 L N 1.202 122.308 121.223 -0.195 0.000 2.012 480 L HA -0.237 4.106 4.340 0.004 0.000 0.210 480 L C 1.910 178.726 176.870 -0.089 0.000 1.073 480 L CA 1.102 55.859 54.840 -0.138 0.000 0.748 480 L CB -0.523 41.491 42.059 -0.075 0.000 0.891 480 L HN 0.238 nan 8.230 nan 0.000 0.431 481 N N -0.054 118.606 118.700 -0.067 0.000 2.289 481 N HA -0.149 4.593 4.740 0.004 0.000 0.184 481 N C 1.355 176.831 175.510 -0.057 0.000 1.016 481 N CA 0.976 53.997 53.050 -0.049 0.000 0.872 481 N CB -0.352 38.115 38.487 -0.033 0.000 0.973 481 N HN 0.358 nan 8.380 nan 0.000 0.433 482 N N 0.427 119.081 118.700 -0.077 0.000 2.336 482 N HA 0.002 4.744 4.740 0.004 0.000 0.189 482 N C -0.099 175.352 175.510 -0.098 0.000 1.113 482 N CA -0.181 52.821 53.050 -0.079 0.000 0.858 482 N CB 0.312 38.749 38.487 -0.083 0.000 0.970 482 N HN 0.135 nan 8.380 nan 0.000 0.471 483 L N 2.270 123.425 121.223 -0.114 0.000 2.462 483 L HA 0.035 4.378 4.340 0.004 0.000 0.272 483 L C 0.469 177.287 176.870 -0.086 0.000 1.166 483 L CA -0.122 54.631 54.840 -0.145 0.000 0.880 483 L CB 0.355 42.326 42.059 -0.147 0.000 1.142 483 L HN -0.019 nan 8.230 nan 0.000 0.473 484 E N 5.234 125.381 120.200 -0.088 0.000 2.217 484 E HA 0.405 4.757 4.350 0.004 0.000 0.279 484 E C -1.545 175.074 176.600 0.031 0.000 1.068 484 E CA 0.391 56.775 56.400 -0.027 0.000 0.882 484 E CB 0.112 29.796 29.700 -0.026 0.000 1.039 484 E HN 0.549 nan 8.360 nan 0.000 0.418 485 L N 3.874 125.124 121.223 0.045 0.000 2.436 485 L HA 0.378 4.720 4.340 0.004 0.000 0.268 485 L C 0.010 176.915 176.870 0.058 0.000 0.974 485 L CA -1.069 53.822 54.840 0.085 0.000 0.826 485 L CB 2.057 44.169 42.059 0.090 0.000 1.291 485 L HN 0.617 nan 8.230 nan 0.000 0.406 486 S N -0.187 115.550 115.700 0.063 0.000 2.596 486 S HA 0.098 4.570 4.470 0.004 0.000 0.260 486 S C 0.579 175.202 174.600 0.038 0.000 1.336 486 S CA -0.457 57.767 58.200 0.041 0.000 0.993 486 S CB 1.000 64.221 63.200 0.035 0.000 0.923 486 S HN 0.630 nan 8.310 nan 0.000 0.567 487 D N 1.139 121.554 120.400 0.026 0.000 2.133 487 D HA -0.102 4.540 4.640 0.004 0.000 0.195 487 D C 1.849 178.168 176.300 0.031 0.000 0.997 487 D CA 1.821 55.836 54.000 0.024 0.000 0.840 487 D CB -0.411 40.398 40.800 0.015 0.000 0.947 487 D HN 0.753 nan 8.370 nan 0.000 0.452 488 E N 0.413 120.629 120.200 0.027 0.000 2.106 488 E HA -0.110 4.243 4.350 0.004 0.000 0.192 488 E C 2.202 178.838 176.600 0.059 0.000 0.984 488 E CA 0.682 57.098 56.400 0.028 0.000 0.806 488 E CB -0.092 29.609 29.700 0.000 0.000 0.750 488 E HN 0.367 nan 8.360 nan 0.000 0.458 489 Q N 0.061 119.900 119.800 0.063 0.000 2.050 489 Q HA -0.146 4.196 4.340 0.004 0.000 0.202 489 Q C 2.308 178.381 176.000 0.121 0.000 0.980 489 Q CA 1.288 57.153 55.803 0.104 0.000 0.840 489 Q CB -0.143 28.657 28.738 0.104 0.000 0.898 489 Q HN 0.128 nan 8.270 nan 0.000 0.424 490 R N 0.926 121.477 120.500 0.084 0.000 2.081 490 R HA -0.202 4.140 4.340 0.004 0.000 0.235 490 R C 2.135 178.469 176.300 0.057 0.000 1.131 490 R CA 1.697 57.834 56.100 0.062 0.000 0.960 490 R CB -0.058 30.265 30.300 0.038 0.000 0.856 490 R HN 0.284 nan 8.270 nan 0.000 0.436 491 E N -0.830 119.408 120.200 0.064 0.000 2.077 491 E HA -0.281 4.072 4.350 0.004 0.000 0.193 491 E C 1.843 178.500 176.600 0.095 0.000 0.989 491 E CA 1.596 58.032 56.400 0.061 0.000 0.800 491 E CB -0.137 29.595 29.700 0.053 0.000 0.746 491 E HN 0.436 nan 8.360 nan 0.000 0.452 492 H N 0.626 119.704 119.070 0.012 0.000 2.321 492 H HA -0.104 4.455 4.556 0.004 0.000 0.300 492 H C 2.124 177.469 175.328 0.028 0.000 1.087 492 H CA 1.822 57.880 56.048 0.017 0.000 1.319 492 H CB -0.387 29.382 29.762 0.012 0.000 1.379 492 H HN 0.239 nan 8.280 nan 0.000 0.501 493 L N -0.437 120.773 121.223 -0.022 0.000 2.012 493 L HA -0.167 4.176 4.340 0.004 0.000 0.210 493 L C 2.211 179.046 176.870 -0.059 0.000 1.073 493 L CA 1.419 56.220 54.840 -0.065 0.000 0.748 493 L CB -0.275 41.797 42.059 0.023 0.000 0.891 493 L HN 0.327 nan 8.230 nan 0.000 0.431 494 L N -0.212 120.995 121.223 -0.028 0.000 2.056 494 L HA -0.224 4.118 4.340 0.004 0.000 0.207 494 L C 2.743 179.595 176.870 -0.030 0.000 1.078 494 L CA 1.148 55.970 54.840 -0.029 0.000 0.749 494 L CB -0.668 41.380 42.059 -0.019 0.000 0.901 494 L HN 0.285 nan 8.230 nan 0.000 0.433 495 K N 0.658 121.040 120.400 -0.029 0.000 2.057 495 K HA -0.247 4.076 4.320 0.004 0.000 0.207 495 K C 1.958 178.521 176.600 -0.063 0.000 1.049 495 K CA 1.702 57.970 56.287 -0.031 0.000 0.931 495 K CB 0.067 32.568 32.500 0.002 0.000 0.714 495 K HN 0.147 nan 8.250 nan 0.000 0.440 496 E N 0.417 120.549 120.200 -0.113 0.000 2.153 496 E HA -0.091 4.262 4.350 0.004 0.000 0.194 496 E C 1.652 178.170 176.600 -0.137 0.000 0.988 496 E CA 1.389 57.714 56.400 -0.125 0.000 0.811 496 E CB -0.202 29.394 29.700 -0.172 0.000 0.746 496 E HN 0.368 nan 8.360 nan 0.000 0.466 497 A N -0.587 122.193 122.820 -0.068 0.000 1.898 497 A HA -0.162 4.160 4.320 0.004 0.000 0.216 497 A C 2.445 180.087 177.584 0.098 0.000 1.181 497 A CA 1.954 54.007 52.037 0.028 0.000 0.620 497 A CB -0.978 18.087 19.000 0.108 0.000 0.819 497 A HN 0.328 nan 8.150 nan 0.000 0.442 498 T N 0.151 114.727 114.554 0.037 0.000 2.746 498 T HA -0.121 4.232 4.350 0.004 0.000 0.267 498 T C 1.502 176.171 174.700 -0.051 0.000 1.039 498 T CA 1.635 63.749 62.100 0.024 0.000 1.142 498 T CB -0.413 68.439 68.868 -0.027 0.000 0.866 498 T HN 0.465 nan 8.240 nan 0.000 0.444 499 D N 1.158 121.476 120.400 -0.137 0.000 2.144 499 D HA 0.009 4.651 4.640 0.004 0.000 0.199 499 D C 2.276 178.324 176.300 -0.421 0.000 0.984 499 D CA 1.092 54.906 54.000 -0.310 0.000 0.834 499 D CB -0.421 40.237 40.800 -0.236 0.000 0.955 499 D HN 0.404 nan 8.370 nan 0.000 0.465 500 A N 0.021 122.697 122.820 -0.240 0.000 1.902 500 A HA -0.143 4.179 4.320 0.004 0.000 0.217 500 A C 2.081 179.483 177.584 -0.304 0.000 1.181 500 A CA 0.893 52.782 52.037 -0.248 0.000 0.623 500 A CB -0.969 17.738 19.000 -0.490 0.000 0.818 500 A HN 0.156 nan 8.150 nan 0.000 0.443 501 F N -0.189 119.641 119.950 -0.201 0.000 2.171 501 F HA -0.153 4.376 4.527 0.003 0.000 0.300 501 F C 2.446 178.130 175.800 -0.195 0.000 1.090 501 F CA 1.572 59.480 58.000 -0.154 0.000 1.293 501 F CB -0.248 38.717 39.000 -0.059 0.000 1.013 501 F HN 0.034 nan 8.300 nan 0.000 0.486 502 V N -0.372 119.480 119.914 -0.104 0.000 2.287 502 V HA -0.337 3.785 4.120 0.004 0.000 0.248 502 V C 2.150 178.088 176.094 -0.261 0.000 1.053 502 V CA 1.907 64.082 62.300 -0.208 0.000 1.027 502 V CB -0.858 30.765 31.823 -0.333 0.000 0.646 502 V HN 0.250 nan 8.190 nan 0.000 0.447 503 F N 0.377 120.126 119.950 -0.335 0.000 2.095 503 F HA -0.202 4.327 4.527 0.004 0.000 0.298 503 F C 2.564 178.013 175.800 -0.586 0.000 1.104 503 F CA 1.723 59.406 58.000 -0.528 0.000 1.232 503 F CB -0.474 37.921 39.000 -1.008 0.000 0.987 503 F HN 0.197 nan 8.300 nan 0.000 0.475 504 N N -0.851 117.562 118.700 -0.478 0.000 2.166 504 N HA -0.223 4.519 4.740 0.004 0.000 0.186 504 N C 1.907 177.094 175.510 -0.539 0.000 1.019 504 N CA 1.070 53.782 53.050 -0.563 0.000 0.856 504 N CB -0.584 37.555 38.487 -0.581 0.000 0.993 504 N HN 0.340 nan 8.380 nan 0.000 0.426 505 H N 1.567 120.434 119.070 -0.340 0.000 2.387 505 H HA -0.012 4.546 4.556 0.004 0.000 0.299 505 H C 1.533 176.803 175.328 -0.098 0.000 1.090 505 H CA 1.241 57.190 56.048 -0.165 0.000 1.332 505 H CB 0.407 30.158 29.762 -0.018 0.000 1.386 505 H HN 0.189 nan 8.280 nan 0.000 0.516 506 Q N 0.249 120.096 119.800 0.078 0.000 2.224 506 Q HA -0.068 4.275 4.340 0.004 0.000 0.203 506 Q C 2.718 178.732 176.000 0.023 0.000 0.970 506 Q CA 0.678 56.525 55.803 0.074 0.000 0.865 506 Q CB -0.393 28.371 28.738 0.042 0.000 0.922 506 Q HN 0.342 nan 8.270 nan 0.000 0.445 507 V N 0.689 120.555 119.914 -0.080 0.000 2.287 507 V HA -0.242 3.880 4.120 0.004 0.000 0.248 507 V C 2.047 178.156 176.094 0.026 0.000 1.053 507 V CA 1.643 63.916 62.300 -0.045 0.000 1.027 507 V CB -0.702 31.072 31.823 -0.082 0.000 0.646 507 V HN 0.158 nan 8.190 nan 0.000 0.447 508 F N 0.879 120.808 119.950 -0.036 0.000 2.134 508 F HA -0.085 4.444 4.527 0.003 0.000 0.299 508 F C 2.474 178.211 175.800 -0.105 0.000 1.097 508 F CA 0.855 58.807 58.000 -0.079 0.000 1.264 508 F CB -1.599 37.422 39.000 0.035 0.000 1.001 508 F HN 0.127 nan 8.300 nan 0.000 0.479 509 A N 0.063 123.000 122.820 0.196 0.000 1.902 509 A HA -0.198 4.125 4.320 0.004 0.000 0.217 509 A C 2.042 179.655 177.584 0.049 0.000 1.181 509 A CA 2.084 54.210 52.037 0.148 0.000 0.623 509 A CB -0.889 18.219 19.000 0.181 0.000 0.818 509 A HN 0.260 nan 8.150 nan 0.000 0.443 510 D N -0.053 120.356 120.400 0.014 0.000 2.097 510 D HA -0.098 4.544 4.640 0.004 0.000 0.195 510 D C 1.934 178.173 176.300 -0.101 0.000 0.989 510 D CA 0.981 54.968 54.000 -0.022 0.000 0.827 510 D CB -0.369 40.425 40.800 -0.010 0.000 0.966 510 D HN 0.430 nan 8.370 nan 0.000 0.456 511 L N 0.354 121.428 121.223 -0.250 0.000 2.042 511 L HA -0.117 4.226 4.340 0.004 0.000 0.210 511 L C 2.454 179.104 176.870 -0.368 0.000 1.076 511 L CA 1.483 56.022 54.840 -0.501 0.000 0.749 511 L CB -0.598 40.733 42.059 -1.212 0.000 0.893 511 L HN 0.107 nan 8.230 nan 0.000 0.432 512 G N 0.295 108.962 108.800 -0.222 0.000 2.509 512 G HA2 -0.206 3.756 3.960 0.004 0.000 0.218 512 G HA3 -0.206 3.756 3.960 0.004 0.000 0.218 512 G C 1.271 176.209 174.900 0.063 0.000 1.124 512 G CA 0.481 45.635 45.100 0.090 0.000 0.776 512 G HN 0.530 nan 8.290 nan 0.000 0.547 513 K N -0.252 120.158 120.400 0.017 0.000 2.570 513 K HA 0.422 4.745 4.320 0.004 0.000 0.210 513 K C 1.159 177.766 176.600 0.013 0.000 1.048 513 K CA 0.196 56.498 56.287 0.026 0.000 1.167 513 K CB 0.120 32.638 32.500 0.030 0.000 0.892 513 K HN 0.235 nan 8.250 nan 0.000 0.480 514 G N 1.329 110.131 108.800 0.004 0.000 2.155 514 G HA2 -0.273 3.689 3.960 0.004 0.000 0.257 514 G HA3 -0.273 3.689 3.960 0.004 0.000 0.257 514 G C 0.049 174.945 174.900 -0.007 0.000 0.983 514 G CA 0.446 45.549 45.100 0.004 0.000 0.676 514 G HN 0.304 nan 8.290 nan 0.000 0.528 515 L N 0.000 121.210 121.223 -0.021 0.000 2.949 515 L HA 0.000 4.342 4.340 0.004 0.000 0.249 515 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 515 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502