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 2qzo_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRXX XXXXXGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVXXXXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.622 174.600 0.036 0.000 1.055 305 S CA 0.000 58.225 58.200 0.042 0.000 1.107 305 S CB 0.000 63.208 63.200 0.013 0.000 0.593 306 L N 1.557 122.794 121.223 0.025 0.000 2.079 306 L HA 0.553 4.829 4.340 -0.107 0.000 0.210 306 L C 2.933 179.811 176.870 0.014 0.000 1.081 306 L CA 2.883 57.732 54.840 0.014 0.000 0.752 306 L CB -2.143 39.921 42.059 0.008 0.000 0.896 306 L HN 1.351 nan 8.230 nan 0.000 0.433 307 A N -0.677 122.159 122.820 0.027 0.000 2.015 307 A HA 0.035 4.291 4.320 -0.107 0.000 0.219 307 A C 2.226 179.810 177.584 0.001 0.000 1.163 307 A CA 1.438 53.483 52.037 0.014 0.000 0.646 307 A CB -0.548 18.467 19.000 0.026 0.000 0.806 307 A HN 0.712 nan 8.150 nan 0.000 0.448 308 L N -0.706 120.526 121.223 0.014 0.000 2.552 308 L HA 0.010 4.286 4.340 -0.107 0.000 0.227 308 L C 1.848 178.716 176.870 -0.004 0.000 1.146 308 L CA 0.818 55.659 54.840 0.002 0.000 0.858 308 L CB -0.124 41.946 42.059 0.019 0.000 0.969 308 L HN 0.231 nan 8.230 nan 0.000 0.451 309 S N -0.652 115.046 115.700 -0.003 0.000 2.512 309 S HA 0.275 4.681 4.470 -0.107 0.000 0.216 309 S C 0.791 175.381 174.600 -0.017 0.000 1.006 309 S CA -0.392 57.803 58.200 -0.008 0.000 0.915 309 S CB 0.243 63.441 63.200 -0.003 0.000 0.824 309 S HN 0.132 nan 8.310 nan 0.000 0.497 310 L N 3.070 124.280 121.223 -0.022 0.000 2.485 310 L HA 0.134 4.409 4.340 -0.107 0.000 0.275 310 L C 1.222 178.061 176.870 -0.051 0.000 1.207 310 L CA -0.302 54.518 54.840 -0.032 0.000 0.855 310 L CB 0.202 42.241 42.059 -0.034 0.000 1.114 310 L HN 0.215 nan 8.230 nan 0.000 0.485 311 T N -0.434 114.083 114.554 -0.062 0.000 2.766 311 T HA 0.299 4.585 4.350 -0.107 0.000 0.295 311 T C 1.179 175.787 174.700 -0.152 0.000 1.024 311 T CA -0.226 61.816 62.100 -0.098 0.000 1.018 311 T CB 1.305 70.119 68.868 -0.090 0.000 1.002 311 T HN 0.649 nan 8.240 nan 0.000 0.532 312 A N 0.914 123.568 122.820 -0.277 0.000 1.877 312 A HA -0.096 4.160 4.320 -0.107 0.000 0.216 312 A C 2.077 179.479 177.584 -0.303 0.000 1.186 312 A CA 1.729 53.528 52.037 -0.397 0.000 0.620 312 A CB -1.090 17.374 19.000 -0.894 0.000 0.822 312 A HN 0.910 nan 8.150 nan 0.000 0.443 313 D N -0.535 119.693 120.400 -0.286 0.000 2.149 313 D HA -0.154 4.421 4.640 -0.107 0.000 0.198 313 D C 2.173 178.450 176.300 -0.039 0.000 0.990 313 D CA 1.531 55.492 54.000 -0.066 0.000 0.839 313 D CB -0.328 40.474 40.800 0.003 0.000 0.948 313 D HN 0.655 nan 8.370 nan 0.000 0.460 314 Q N -0.537 119.229 119.800 -0.056 0.000 2.123 314 Q HA -0.071 4.205 4.340 -0.107 0.000 0.199 314 Q C 2.058 178.039 176.000 -0.032 0.000 0.966 314 Q CA 0.695 56.478 55.803 -0.033 0.000 0.845 314 Q CB -0.061 28.657 28.738 -0.033 0.000 0.907 314 Q HN 0.150 nan 8.270 nan 0.000 0.439 315 M N 0.320 119.890 119.600 -0.050 0.000 2.073 315 M HA -0.184 4.231 4.480 -0.107 0.000 0.258 315 M C 1.913 178.196 176.300 -0.027 0.000 1.070 315 M CA 1.639 56.913 55.300 -0.043 0.000 1.103 315 M CB -0.415 32.152 32.600 -0.055 0.000 1.321 315 M HN 0.028 nan 8.290 nan 0.000 0.405 316 V N -0.399 119.503 119.914 -0.020 0.000 2.287 316 V HA -0.285 3.771 4.120 -0.107 0.000 0.248 316 V C 2.368 178.468 176.094 0.010 0.000 1.053 316 V CA 2.157 64.458 62.300 0.002 0.000 1.027 316 V CB -1.219 30.622 31.823 0.029 0.000 0.646 316 V HN 0.577 nan 8.190 nan 0.000 0.447 317 S N 0.139 115.845 115.700 0.010 0.000 2.359 317 S HA -0.213 4.193 4.470 -0.107 0.000 0.224 317 S C 2.244 176.855 174.600 0.018 0.000 1.035 317 S CA 1.508 59.718 58.200 0.017 0.000 1.018 317 S CB -0.589 62.619 63.200 0.014 0.000 0.876 317 S HN 0.668 nan 8.310 nan 0.000 0.448 318 A N 1.386 124.209 122.820 0.005 0.000 1.883 318 A HA -0.073 4.183 4.320 -0.107 0.000 0.217 318 A C 2.140 179.731 177.584 0.012 0.000 1.186 318 A CA 1.362 53.400 52.037 0.002 0.000 0.624 318 A CB -0.745 18.245 19.000 -0.016 0.000 0.822 318 A HN 0.465 nan 8.150 nan 0.000 0.444 319 L N -0.926 120.305 121.223 0.013 0.000 2.072 319 L HA -0.099 4.177 4.340 -0.107 0.000 0.205 319 L C 2.567 179.485 176.870 0.079 0.000 1.079 319 L CA 0.762 55.627 54.840 0.043 0.000 0.752 319 L CB -0.535 41.534 42.059 0.017 0.000 0.906 319 L HN 0.351 nan 8.230 nan 0.000 0.436 320 L N -0.188 121.066 121.223 0.053 0.000 2.042 320 L HA -0.259 4.016 4.340 -0.107 0.000 0.210 320 L C 2.241 179.160 176.870 0.081 0.000 1.076 320 L CA 1.372 56.251 54.840 0.065 0.000 0.749 320 L CB -0.531 41.559 42.059 0.052 0.000 0.893 320 L HN 0.290 nan 8.230 nan 0.000 0.432 321 D N -0.014 120.427 120.400 0.069 0.000 2.178 321 D HA -0.149 4.427 4.640 -0.107 0.000 0.201 321 D C 2.017 178.375 176.300 0.096 0.000 0.980 321 D CA 1.189 55.230 54.000 0.070 0.000 0.842 321 D CB 0.170 40.999 40.800 0.049 0.000 0.948 321 D HN 0.261 nan 8.370 nan 0.000 0.472 322 A N 0.124 123.016 122.820 0.121 0.000 2.206 322 A HA -0.016 4.239 4.320 -0.107 0.000 0.211 322 A C 0.867 178.639 177.584 0.312 0.000 1.158 322 A CA 0.192 52.343 52.037 0.191 0.000 0.761 322 A CB -0.186 18.902 19.000 0.146 0.000 0.801 322 A HN 0.049 nan 8.150 nan 0.000 0.473 323 E N 1.708 122.039 120.200 0.218 0.000 2.465 323 E HA 0.120 4.405 4.350 -0.107 0.000 0.260 323 E C -2.114 174.557 176.600 0.117 0.000 0.980 323 E CA -1.141 55.349 56.400 0.150 0.000 0.927 323 E CB 0.366 30.136 29.700 0.116 0.000 0.934 323 E HN 0.374 nan 8.360 nan 0.000 0.459 324 P HA 0.236 nan 4.420 nan 0.000 0.274 324 P C -2.364 174.922 177.300 -0.024 0.000 1.246 324 P CA -1.150 61.970 63.100 0.034 0.000 0.795 324 P CB -0.247 31.445 31.700 -0.013 0.000 1.006 325 P HA 0.299 nan 4.420 nan 0.000 0.274 325 P C -0.220 177.011 177.300 -0.114 0.000 1.246 325 P CA -0.174 62.870 63.100 -0.094 0.000 0.795 325 P CB 0.630 32.255 31.700 -0.126 0.000 1.006 326 I N 1.156 121.688 120.570 -0.064 0.000 2.312 326 I HA 0.180 4.285 4.170 -0.107 0.000 0.291 326 I C 0.592 176.659 176.117 -0.083 0.000 1.031 326 I CA -0.505 60.744 61.300 -0.085 0.000 1.293 326 I CB 0.277 38.219 38.000 -0.096 0.000 1.403 326 I HN 0.068 nan 8.210 nan 0.000 0.484 327 L N 6.305 127.478 121.223 -0.084 0.000 2.399 327 L HA 0.398 4.673 4.340 -0.107 0.000 0.265 327 L C -0.646 176.193 176.870 -0.053 0.000 1.089 327 L CA -0.758 54.083 54.840 0.001 0.000 0.802 327 L CB 0.660 42.728 42.059 0.015 0.000 1.180 327 L HN 0.368 nan 8.230 nan 0.000 0.454 328 Y N -0.133 120.177 120.300 0.017 0.000 2.335 328 Y HA 0.268 4.754 4.550 -0.106 0.000 0.323 328 Y C 0.817 176.745 175.900 0.047 0.000 1.224 328 Y CA -0.254 57.865 58.100 0.032 0.000 1.241 328 Y CB 1.814 40.293 38.460 0.032 0.000 1.235 328 Y HN 0.623 nan 8.280 nan 0.000 0.492 329 S N 0.171 115.980 115.700 0.181 0.000 2.738 329 S HA 0.332 4.737 4.470 -0.107 0.000 0.284 329 S C 0.135 174.834 174.600 0.165 0.000 1.146 329 S CA -0.782 57.504 58.200 0.143 0.000 0.997 329 S CB 1.045 64.311 63.200 0.110 0.000 1.081 329 S HN 0.709 nan 8.310 nan 0.000 0.553 330 E N -0.327 119.952 120.200 0.132 0.000 2.419 330 E HA 0.067 4.352 4.350 -0.107 0.000 0.190 330 E C -0.880 175.798 176.600 0.131 0.000 1.040 330 E CA -0.251 56.214 56.400 0.109 0.000 0.900 330 E CB -0.136 29.607 29.700 0.072 0.000 1.054 330 E HN 0.620 nan 8.360 nan 0.000 0.462 331 Y N 2.656 122.976 120.300 0.033 0.000 2.802 331 Y HA 0.038 4.525 4.550 -0.105 0.000 0.333 331 Y C -0.125 175.790 175.900 0.024 0.000 1.244 331 Y CA 0.175 58.288 58.100 0.022 0.000 1.558 331 Y CB -0.076 38.398 38.460 0.024 0.000 1.233 331 Y HN 0.076 nan 8.280 nan 0.000 0.547 332 D N 7.875 128.048 120.400 -0.378 0.000 2.440 332 D HA 0.497 5.072 4.640 -0.107 0.000 0.239 332 D C -2.888 173.058 176.300 -0.590 0.000 1.084 332 D CA -1.565 52.196 54.000 -0.398 0.000 0.843 332 D CB 1.892 42.592 40.800 -0.166 0.000 1.097 332 D HN 0.485 nan 8.370 nan 0.000 0.531 333 P HA 0.161 nan 4.420 nan 0.000 0.433 333 P C 0.839 177.943 177.300 -0.328 0.000 1.321 333 P CA 0.100 62.745 63.100 -0.758 0.000 1.766 333 P CB 1.168 32.664 31.700 -0.341 0.000 1.788 334 T N -0.171 114.267 114.554 -0.193 0.000 2.698 334 T HA -0.105 4.180 4.350 -0.107 0.000 0.260 334 T C 2.062 176.617 174.700 -0.240 0.000 1.044 334 T CA 2.657 64.659 62.100 -0.163 0.000 1.149 334 T CB -0.291 68.575 68.868 -0.003 0.000 0.864 334 T HN 0.047 nan 8.240 nan 0.000 0.419 335 R N 1.256 121.658 120.500 -0.164 0.000 2.210 335 R HA 0.317 4.592 4.340 -0.107 0.000 0.203 335 R C -1.286 174.987 176.300 -0.046 0.000 1.010 335 R CA 0.345 56.398 56.100 -0.078 0.000 1.008 335 R CB -1.863 28.395 30.300 -0.070 0.000 0.923 335 R HN 0.610 nan 8.270 nan 0.000 0.469 336 P HA 0.300 nan 4.420 nan 0.000 0.282 336 P C -0.028 177.286 177.300 0.023 0.000 1.262 336 P CA -0.323 62.768 63.100 -0.014 0.000 0.773 336 P CB 0.057 31.747 31.700 -0.017 0.000 0.879 337 F N 0.671 120.636 119.950 0.025 0.000 2.539 337 F HA 0.402 4.864 4.527 -0.107 0.000 0.340 337 F C 1.220 177.045 175.800 0.041 0.000 1.185 337 F CA -0.542 57.480 58.000 0.037 0.000 1.333 337 F CB -1.016 37.995 39.000 0.019 0.000 1.152 337 F HN 0.665 nan 8.300 nan 0.000 0.602 338 S N 0.288 116.012 115.700 0.039 0.000 2.617 338 S HA 0.656 5.062 4.470 -0.107 0.000 0.269 338 S C 0.600 175.201 174.600 0.002 0.000 1.292 338 S CA 0.515 58.730 58.200 0.024 0.000 1.010 338 S CB 0.537 63.739 63.200 0.004 0.000 0.944 338 S HN 1.862 nan 8.310 nan 0.000 0.536 339 E N -0.268 119.930 120.200 -0.004 0.000 3.421 339 E HA 0.724 5.010 4.350 -0.107 0.000 0.218 339 E C 0.670 177.259 176.600 -0.017 0.000 1.197 339 E CA 0.530 56.924 56.400 -0.010 0.000 0.900 339 E CB -0.434 29.264 29.700 -0.004 0.000 3.249 339 E HN 1.700 nan 8.360 nan 0.000 0.567 340 A N 0.983 123.796 122.820 -0.012 0.000 2.676 340 A HA 0.490 4.745 4.320 -0.107 0.000 0.297 340 A C 1.783 179.363 177.584 -0.007 0.000 1.132 340 A CA 1.139 53.168 52.037 -0.014 0.000 0.972 340 A CB -0.458 18.537 19.000 -0.009 0.000 1.197 340 A HN 0.831 nan 8.150 nan 0.000 0.524 341 S N -0.308 115.393 115.700 0.000 0.000 2.400 341 S HA -0.265 4.141 4.470 -0.107 0.000 0.232 341 S C 1.920 176.525 174.600 0.007 0.000 1.025 341 S CA 1.574 59.783 58.200 0.014 0.000 0.993 341 S CB -0.608 62.611 63.200 0.031 0.000 0.808 341 S HN 0.626 nan 8.310 nan 0.000 0.478 342 M N 0.225 119.815 119.600 -0.016 0.000 2.077 342 M HA -0.040 4.375 4.480 -0.107 0.000 0.261 342 M C 1.977 178.231 176.300 -0.076 0.000 1.070 342 M CA 1.603 56.868 55.300 -0.057 0.000 1.125 342 M CB -0.232 32.318 32.600 -0.082 0.000 1.339 342 M HN 0.265 nan 8.290 nan 0.000 0.409 343 M N 0.283 119.853 119.600 -0.050 0.000 2.159 343 M HA -0.067 4.349 4.480 -0.107 0.000 0.263 343 M C 2.315 178.604 176.300 -0.019 0.000 1.063 343 M CA 1.714 56.994 55.300 -0.033 0.000 1.110 343 M CB -2.315 30.281 32.600 -0.007 0.000 1.374 343 M HN 0.464 nan 8.290 nan 0.000 0.411 344 G N 0.249 109.043 108.800 -0.010 0.000 2.476 344 G HA2 -0.207 3.689 3.960 -0.107 0.000 0.218 344 G HA3 -0.207 3.689 3.960 -0.107 0.000 0.218 344 G C 1.714 176.615 174.900 0.001 0.000 1.164 344 G CA 0.814 45.915 45.100 0.002 0.000 0.768 344 G HN 0.435 nan 8.290 nan 0.000 0.560 345 L N -0.114 121.102 121.223 -0.010 0.000 2.056 345 L HA 0.011 4.286 4.340 -0.107 0.000 0.207 345 L C 2.935 179.782 176.870 -0.038 0.000 1.078 345 L CA 0.565 55.398 54.840 -0.011 0.000 0.749 345 L CB -0.373 41.675 42.059 -0.018 0.000 0.901 345 L HN 0.192 nan 8.230 nan 0.000 0.433 346 L N -0.557 120.613 121.223 -0.089 0.000 2.093 346 L HA -0.151 4.125 4.340 -0.107 0.000 0.208 346 L C 2.829 179.708 176.870 0.014 0.000 1.085 346 L CA 1.859 56.644 54.840 -0.092 0.000 0.755 346 L CB -1.106 40.851 42.059 -0.170 0.000 0.904 346 L HN 0.468 nan 8.230 nan 0.000 0.435 347 T N -3.496 111.071 114.554 0.022 0.000 2.904 347 T HA -0.163 4.122 4.350 -0.107 0.000 0.267 347 T C 1.747 176.471 174.700 0.040 0.000 1.059 347 T CA 1.103 63.232 62.100 0.049 0.000 1.137 347 T CB -0.451 68.443 68.868 0.043 0.000 0.879 347 T HN 0.277 nan 8.240 nan 0.000 0.467 348 N N 1.089 119.808 118.700 0.031 0.000 2.084 348 N HA -0.107 4.568 4.740 -0.107 0.000 0.190 348 N C 1.985 177.525 175.510 0.050 0.000 1.030 348 N CA 1.407 54.478 53.050 0.036 0.000 0.849 348 N CB -0.354 38.154 38.487 0.036 0.000 1.012 348 N HN 0.346 nan 8.380 nan 0.000 0.423 349 L N 1.621 122.878 121.223 0.056 0.000 1.994 349 L HA -0.058 4.217 4.340 -0.107 0.000 0.208 349 L C 2.494 179.417 176.870 0.089 0.000 1.071 349 L CA 2.116 57.000 54.840 0.073 0.000 0.745 349 L CB -1.179 40.924 42.059 0.072 0.000 0.892 349 L HN 0.219 nan 8.230 nan 0.000 0.431 350 A N -0.751 122.130 122.820 0.103 0.000 1.908 350 A HA -0.329 3.926 4.320 -0.107 0.000 0.218 350 A C 2.096 179.725 177.584 0.075 0.000 1.181 350 A CA 2.114 54.232 52.037 0.134 0.000 0.627 350 A CB -1.172 17.948 19.000 0.200 0.000 0.818 350 A HN 0.641 nan 8.150 nan 0.000 0.445 351 D N -1.033 119.388 120.400 0.035 0.000 2.117 351 D HA -0.156 4.419 4.640 -0.107 0.000 0.197 351 D C 2.161 178.479 176.300 0.030 0.000 0.987 351 D CA 1.462 55.460 54.000 -0.004 0.000 0.829 351 D CB -0.116 40.678 40.800 -0.009 0.000 0.961 351 D HN 0.433 nan 8.370 nan 0.000 0.460 352 R N -0.106 120.435 120.500 0.068 0.000 2.092 352 R HA -0.020 4.255 4.340 -0.107 0.000 0.231 352 R C 2.294 178.705 176.300 0.185 0.000 1.119 352 R CA 1.141 57.308 56.100 0.112 0.000 0.970 352 R CB -0.097 30.277 30.300 0.123 0.000 0.864 352 R HN 0.377 nan 8.270 nan 0.000 0.440 353 E N 0.593 120.884 120.200 0.153 0.000 2.204 353 E HA -0.149 4.136 4.350 -0.107 0.000 0.194 353 E C 1.979 178.682 176.600 0.170 0.000 0.989 353 E CA 0.679 57.182 56.400 0.171 0.000 0.824 353 E CB 0.010 29.779 29.700 0.115 0.000 0.756 353 E HN 0.296 nan 8.360 nan 0.000 0.477 354 L N 0.490 121.778 121.223 0.109 0.000 2.046 354 L HA -0.197 4.079 4.340 -0.107 0.000 0.208 354 L C 2.396 179.307 176.870 0.068 0.000 1.077 354 L CA 0.788 55.670 54.840 0.070 0.000 0.747 354 L CB -0.275 41.761 42.059 -0.038 0.000 0.896 354 L HN 0.064 nan 8.230 nan 0.000 0.432 355 V N -1.018 118.919 119.914 0.038 0.000 2.343 355 V HA -0.315 3.741 4.120 -0.107 0.000 0.247 355 V C 2.434 178.504 176.094 -0.039 0.000 1.051 355 V CA 1.648 63.930 62.300 -0.029 0.000 1.036 355 V CB -0.875 30.891 31.823 -0.094 0.000 0.654 355 V HN 0.482 nan 8.190 nan 0.000 0.451 356 H N -0.930 118.180 119.070 0.068 0.000 2.389 356 H HA -0.109 4.381 4.556 -0.110 0.000 0.299 356 H C 2.285 177.694 175.328 0.134 0.000 1.081 356 H CA 1.986 58.087 56.048 0.089 0.000 1.345 356 H CB -0.114 29.690 29.762 0.070 0.000 1.393 356 H HN 0.379 nan 8.280 nan 0.000 0.520 357 M N 0.659 120.401 119.600 0.236 0.000 2.108 357 M HA -0.158 4.257 4.480 -0.107 0.000 0.261 357 M C 2.117 178.602 176.300 0.308 0.000 1.066 357 M CA 1.524 56.977 55.300 0.256 0.000 1.107 357 M CB -0.120 32.590 32.600 0.184 0.000 1.356 357 M HN 0.107 nan 8.290 nan 0.000 0.406 358 I N 0.582 121.255 120.570 0.172 0.000 2.226 358 I HA -0.341 3.764 4.170 -0.107 0.000 0.245 358 I C 1.958 178.123 176.117 0.080 0.000 1.100 358 I CA 1.180 62.544 61.300 0.107 0.000 1.374 358 I CB -0.633 37.409 38.000 0.071 0.000 1.057 358 I HN 0.405 nan 8.210 nan 0.000 0.413 359 N N -0.289 118.470 118.700 0.099 0.000 2.354 359 N HA -0.194 4.482 4.740 -0.107 0.000 0.179 359 N C 1.572 177.141 175.510 0.098 0.000 1.021 359 N CA 1.055 54.151 53.050 0.077 0.000 0.887 359 N CB -0.217 38.304 38.487 0.056 0.000 0.974 359 N HN 0.515 nan 8.380 nan 0.000 0.437 360 W N 2.463 123.752 121.300 -0.018 0.000 2.355 360 W HA -0.056 4.540 4.660 -0.108 0.000 0.309 360 W C 2.307 178.746 176.519 -0.134 0.000 1.206 360 W CA 1.930 59.248 57.345 -0.046 0.000 1.284 360 W CB -0.354 29.090 29.460 -0.027 0.000 1.145 360 W HN 0.007 nan 8.180 nan 0.000 0.502 361 A N 0.986 123.501 122.820 -0.508 0.000 1.940 361 A HA -0.235 4.021 4.320 -0.107 0.000 0.219 361 A C 1.926 178.991 177.584 -0.865 0.000 1.176 361 A CA 2.042 53.368 52.037 -1.186 0.000 0.631 361 A CB -0.777 17.551 19.000 -1.119 0.000 0.814 361 A HN 0.447 nan 8.150 nan 0.000 0.446 362 K N -0.667 119.533 120.400 -0.335 0.000 2.280 362 K HA -0.099 4.156 4.320 -0.107 0.000 0.202 362 K C 1.763 178.304 176.600 -0.097 0.000 1.047 362 K CA 1.245 57.511 56.287 -0.035 0.000 0.942 362 K CB -0.118 32.399 32.500 0.029 0.000 0.739 362 K HN 0.429 nan 8.250 nan 0.000 0.457 363 R N 0.534 120.888 120.500 -0.244 0.000 2.334 363 R HA 0.101 4.376 4.340 -0.107 0.000 0.216 363 R C -0.059 176.079 176.300 -0.271 0.000 0.905 363 R CA -0.060 55.921 56.100 -0.198 0.000 1.064 363 R CB 0.484 30.700 30.300 -0.140 0.000 1.046 363 R HN -0.094 nan 8.270 nan 0.000 0.508 364 V N 4.269 123.915 119.914 -0.446 0.000 2.439 364 V HA 0.096 4.152 4.120 -0.107 0.000 0.271 364 V C -2.075 173.937 176.094 -0.137 0.000 1.040 364 V CA -1.603 60.467 62.300 -0.383 0.000 1.002 364 V CB 0.683 32.150 31.823 -0.594 0.000 1.000 364 V HN -0.026 nan 8.190 nan 0.000 0.477 365 P HA 0.169 nan 4.420 nan 0.000 0.262 365 P C 1.043 178.353 177.300 0.016 0.000 1.182 365 P CA 1.558 64.643 63.100 -0.025 0.000 0.761 365 P CB 0.523 32.204 31.700 -0.031 0.000 0.795 366 G N 2.499 111.343 108.800 0.074 0.000 2.308 366 G HA2 -0.371 3.525 3.960 -0.107 0.000 0.221 366 G HA3 -0.371 3.525 3.960 -0.107 0.000 0.221 366 G C 0.914 175.944 174.900 0.216 0.000 1.032 366 G CA 0.187 45.382 45.100 0.158 0.000 0.623 366 G HN 0.488 nan 8.290 nan 0.000 0.506 367 F N 2.450 122.395 119.950 -0.009 0.000 2.102 367 F HA 0.006 4.468 4.527 -0.109 0.000 0.298 367 F C 2.734 178.528 175.800 -0.011 0.000 1.105 367 F CA 2.966 60.949 58.000 -0.028 0.000 1.239 367 F CB -0.177 38.749 39.000 -0.124 0.000 0.991 367 F HN 0.495 nan 8.300 nan 0.000 0.474 368 V N -2.533 117.424 119.914 0.071 0.000 3.305 368 V HA -0.110 3.945 4.120 -0.107 0.000 0.269 368 V C 1.272 177.313 176.094 -0.087 0.000 1.157 368 V CA 1.673 63.960 62.300 -0.022 0.000 1.157 368 V CB -0.924 30.923 31.823 0.040 0.000 0.772 368 V HN 0.208 nan 8.190 nan 0.000 0.498 369 D N 0.789 121.135 120.400 -0.091 0.000 2.347 369 D HA 0.184 4.760 4.640 -0.107 0.000 0.215 369 D C 0.921 177.072 176.300 -0.247 0.000 0.976 369 D CA 0.429 54.318 54.000 -0.184 0.000 0.884 369 D CB 0.101 40.725 40.800 -0.293 0.000 0.915 369 D HN 0.457 nan 8.370 nan 0.000 0.526 370 L N 1.019 122.103 121.223 -0.232 0.000 2.453 370 L HA 0.155 4.430 4.340 -0.107 0.000 0.261 370 L C 1.256 178.011 176.870 -0.190 0.000 1.179 370 L CA -0.574 54.132 54.840 -0.224 0.000 0.813 370 L CB 0.538 42.419 42.059 -0.296 0.000 1.110 370 L HN -0.058 nan 8.230 nan 0.000 0.466 371 T N -1.449 113.029 114.554 -0.127 0.000 2.900 371 T HA 0.062 4.347 4.350 -0.107 0.000 0.307 371 T C 1.096 175.756 174.700 -0.067 0.000 1.065 371 T CA -0.676 61.379 62.100 -0.075 0.000 1.105 371 T CB 0.811 69.660 68.868 -0.031 0.000 0.979 371 T HN 0.374 nan 8.240 nan 0.000 0.544 372 L N 1.185 122.389 121.223 -0.032 0.000 2.043 372 L HA -0.052 4.224 4.340 -0.107 0.000 0.212 372 L C 2.531 179.413 176.870 0.020 0.000 1.075 372 L CA 2.236 57.067 54.840 -0.015 0.000 0.752 372 L CB -1.670 40.394 42.059 0.007 0.000 0.891 372 L HN 1.058 nan 8.230 nan 0.000 0.432 373 H N -0.952 118.098 119.070 -0.033 0.000 2.290 373 H HA -0.185 4.309 4.556 -0.105 0.000 0.298 373 H C 1.799 177.131 175.328 0.006 0.000 1.087 373 H CA 2.252 58.295 56.048 -0.010 0.000 1.291 373 H CB 0.071 29.819 29.762 -0.024 0.000 1.369 373 H HN 0.332 nan 8.280 nan 0.000 0.492 374 D N 0.185 120.683 120.400 0.164 0.000 2.117 374 D HA -0.149 4.427 4.640 -0.107 0.000 0.197 374 D C 2.297 178.583 176.300 -0.024 0.000 0.987 374 D CA 1.211 55.266 54.000 0.092 0.000 0.829 374 D CB -0.369 40.457 40.800 0.044 0.000 0.961 374 D HN 0.598 nan 8.370 nan 0.000 0.460 375 Q N 0.184 119.890 119.800 -0.158 0.000 2.077 375 Q HA -0.127 4.149 4.340 -0.107 0.000 0.206 375 Q C 2.351 178.417 176.000 0.111 0.000 0.989 375 Q CA 1.037 56.710 55.803 -0.216 0.000 0.853 375 Q CB -0.105 28.439 28.738 -0.323 0.000 0.907 375 Q HN 0.168 nan 8.270 nan 0.000 0.418 376 V N 0.145 120.082 119.914 0.038 0.000 2.295 376 V HA -0.295 3.760 4.120 -0.107 0.000 0.246 376 V C 2.138 178.258 176.094 0.042 0.000 1.049 376 V CA 2.326 64.650 62.300 0.039 0.000 1.024 376 V CB -0.666 31.138 31.823 -0.032 0.000 0.648 376 V HN 0.443 nan 8.190 nan 0.000 0.447 377 H N -0.082 118.918 119.070 -0.117 0.000 2.319 377 H HA -0.141 4.355 4.556 -0.100 0.000 0.299 377 H C 2.047 177.398 175.328 0.040 0.000 1.092 377 H CA 2.047 58.042 56.048 -0.088 0.000 1.302 377 H CB -0.225 29.449 29.762 -0.146 0.000 1.373 377 H HN 0.324 nan 8.280 nan 0.000 0.497 378 L N -0.418 120.860 121.223 0.093 0.000 2.046 378 L HA -0.160 4.116 4.340 -0.107 0.000 0.208 378 L C 2.540 179.496 176.870 0.144 0.000 1.077 378 L CA 1.054 55.967 54.840 0.121 0.000 0.747 378 L CB -0.385 41.851 42.059 0.295 0.000 0.896 378 L HN 0.315 nan 8.230 nan 0.000 0.432 379 L N -0.678 120.674 121.223 0.215 0.000 2.093 379 L HA -0.113 4.162 4.340 -0.107 0.000 0.208 379 L C 1.420 178.455 176.870 0.276 0.000 1.085 379 L CA 0.602 55.583 54.840 0.236 0.000 0.755 379 L CB -0.247 41.947 42.059 0.225 0.000 0.904 379 L HN 0.262 nan 8.230 nan 0.000 0.435 383 W N 0.337 121.692 121.300 0.092 0.000 2.338 383 W HA -0.140 4.508 4.660 -0.020 0.000 0.304 383 W C 1.173 177.713 176.519 0.035 0.000 1.212 383 W CA 1.613 58.997 57.345 0.065 0.000 1.264 383 W CB -1.102 28.400 29.460 0.069 0.000 1.142 383 W HN 0.313 nan 8.180 nan 0.000 0.512 384 L N 1.873 122.483 121.223 -1.022 0.000 2.109 384 L HA -0.080 4.196 4.340 -0.107 0.000 0.207 384 L C 2.620 179.274 176.870 -0.360 0.000 1.086 384 L CA 2.070 56.381 54.840 -0.881 0.000 0.760 384 L CB -0.989 40.315 42.059 -1.258 0.000 0.910 384 L HN -0.014 nan 8.230 nan 0.000 0.437 385 E N -0.345 119.693 120.200 -0.269 0.000 2.097 385 E HA -0.273 4.012 4.350 -0.107 0.000 0.196 385 E C 2.224 178.793 176.600 -0.053 0.000 1.000 385 E CA 1.911 58.244 56.400 -0.112 0.000 0.804 385 E CB -0.282 29.385 29.700 -0.055 0.000 0.740 385 E HN 0.549 nan 8.360 nan 0.000 0.454 386 I N 0.920 121.467 120.570 -0.039 0.000 2.226 386 I HA -0.279 3.827 4.170 -0.107 0.000 0.245 386 I C 2.382 178.479 176.117 -0.033 0.000 1.100 386 I CA 0.917 62.190 61.300 -0.045 0.000 1.374 386 I CB -0.217 37.756 38.000 -0.044 0.000 1.057 386 I HN 0.114 nan 8.210 nan 0.000 0.413 387 L N -0.254 120.972 121.223 0.007 0.000 2.012 387 L HA -0.258 4.018 4.340 -0.107 0.000 0.210 387 L C 2.675 179.549 176.870 0.007 0.000 1.073 387 L CA 1.627 56.488 54.840 0.036 0.000 0.748 387 L CB -0.439 41.683 42.059 0.106 0.000 0.891 387 L HN 0.298 nan 8.230 nan 0.000 0.431 388 M N -0.840 118.745 119.600 -0.025 0.000 2.132 388 M HA -0.241 4.175 4.480 -0.107 0.000 0.263 388 M C 2.371 178.679 176.300 0.013 0.000 1.065 388 M CA 1.732 57.008 55.300 -0.040 0.000 1.122 388 M CB -0.279 32.281 32.600 -0.066 0.000 1.365 388 M HN 0.230 nan 8.290 nan 0.000 0.411 389 I N 0.212 120.831 120.570 0.081 0.000 2.286 389 I HA -0.191 3.915 4.170 -0.107 0.000 0.248 389 I C 2.233 178.556 176.117 0.343 0.000 1.115 389 I CA 1.416 62.860 61.300 0.240 0.000 1.392 389 I CB -0.381 37.779 38.000 0.266 0.000 1.065 389 I HN 0.299 nan 8.210 nan 0.000 0.418 390 G N 1.081 110.026 108.800 0.242 0.000 2.446 390 G HA2 -0.322 3.573 3.960 -0.107 0.000 0.217 390 G HA3 -0.322 3.573 3.960 -0.107 0.000 0.217 390 G C 1.563 176.506 174.900 0.071 0.000 1.168 390 G CA 1.000 46.230 45.100 0.217 0.000 0.771 390 G HN 0.407 nan 8.290 nan 0.000 0.551 391 L N 0.813 122.019 121.223 -0.028 0.000 2.012 391 L HA -0.050 4.226 4.340 -0.107 0.000 0.210 391 L C 2.883 179.650 176.870 -0.173 0.000 1.073 391 L CA 1.656 56.384 54.840 -0.187 0.000 0.748 391 L CB -0.648 41.221 42.059 -0.317 0.000 0.891 391 L HN 0.083 nan 8.230 nan 0.000 0.431 392 V N -0.696 119.179 119.914 -0.064 0.000 2.343 392 V HA -0.308 3.748 4.120 -0.107 0.000 0.247 392 V C 2.193 178.347 176.094 0.100 0.000 1.051 392 V CA 2.121 64.406 62.300 -0.025 0.000 1.036 392 V CB -0.954 30.854 31.823 -0.024 0.000 0.654 392 V HN 0.769 nan 8.190 nan 0.000 0.451 393 W N 1.382 122.641 121.300 -0.069 0.000 2.354 393 W HA -0.198 4.395 4.660 -0.112 0.000 0.315 393 W C 2.576 178.937 176.519 -0.264 0.000 1.206 393 W CA 1.640 58.818 57.345 -0.278 0.000 1.290 393 W CB -0.247 28.653 29.460 -0.934 0.000 1.152 393 W HN 0.164 nan 8.180 nan 0.000 0.489 394 R N 0.197 120.482 120.500 -0.360 0.000 2.127 394 R HA -0.118 4.157 4.340 -0.107 0.000 0.238 394 R C 2.153 178.279 176.300 -0.291 0.000 1.134 394 R CA 1.772 57.637 56.100 -0.392 0.000 0.975 394 R CB -0.585 29.566 30.300 -0.249 0.000 0.865 394 R HN 0.057 nan 8.270 nan 0.000 0.447 395 S N 0.434 115.992 115.700 -0.237 0.000 2.558 395 S HA 0.099 4.504 4.470 -0.107 0.000 0.217 395 S C 1.681 176.220 174.600 -0.101 0.000 0.975 395 S CA 0.145 58.255 58.200 -0.151 0.000 0.912 395 S CB 0.134 63.200 63.200 -0.222 0.000 0.776 395 S HN 0.222 nan 8.310 nan 0.000 0.526 396 M N 1.704 121.191 119.600 -0.189 0.000 2.089 396 M HA -0.211 4.204 4.480 -0.107 0.000 0.257 396 M C 2.637 178.828 176.300 -0.181 0.000 1.071 396 M CA 2.187 57.384 55.300 -0.172 0.000 1.096 396 M CB -0.847 31.585 32.600 -0.280 0.000 1.330 396 M HN 0.557 nan 8.290 nan 0.000 0.403 397 E N -0.325 119.723 120.200 -0.254 0.000 2.478 397 E HA -0.111 4.174 4.350 -0.107 0.000 0.198 397 E C 0.452 176.760 176.600 -0.487 0.000 1.046 397 E CA 0.829 57.011 56.400 -0.363 0.000 0.870 397 E CB -0.823 28.597 29.700 -0.468 0.000 0.818 397 E HN 0.651 nan 8.360 nan 0.000 0.527 398 H N 0.198 119.179 119.070 -0.149 0.000 2.360 398 H HA 0.263 4.755 4.556 -0.107 0.000 0.233 398 H C -2.589 172.678 175.328 -0.102 0.000 1.473 398 H CA -2.376 53.601 56.048 -0.118 0.000 1.352 398 H CB 0.677 30.362 29.762 -0.128 0.000 1.493 398 H HN 0.157 nan 8.280 nan 0.000 0.533 399 P HA -0.068 nan 4.420 nan 0.000 0.261 399 P C 1.217 178.511 177.300 -0.010 0.000 1.173 399 P CA 1.297 64.380 63.100 -0.029 0.000 0.760 399 P CB 0.486 32.162 31.700 -0.039 0.000 0.783 400 G N 1.837 110.627 108.800 -0.017 0.000 2.184 400 G HA2 -0.279 3.616 3.960 -0.107 0.000 0.264 400 G HA3 -0.279 3.616 3.960 -0.107 0.000 0.264 400 G C -0.017 174.885 174.900 0.003 0.000 0.975 400 G CA 0.236 45.333 45.100 -0.005 0.000 0.642 400 G HN 0.560 nan 8.290 nan 0.000 0.536 401 K N -0.782 119.610 120.400 -0.014 0.000 2.435 401 K HA 0.768 5.024 4.320 -0.107 0.000 0.251 401 K C -0.445 176.081 176.600 -0.124 0.000 0.954 401 K CA -0.867 55.401 56.287 -0.031 0.000 0.820 401 K CB 2.083 34.577 32.500 -0.010 0.000 1.292 401 K HN 0.076 nan 8.250 nan 0.000 0.436 402 L N 3.130 124.240 121.223 -0.188 0.000 2.298 402 L HA 0.419 4.695 4.340 -0.107 0.000 0.284 402 L C -0.592 176.030 176.870 -0.415 0.000 1.013 402 L CA -0.681 53.909 54.840 -0.417 0.000 0.824 402 L CB 1.304 42.936 42.059 -0.713 0.000 1.221 402 L HN 0.453 nan 8.230 nan 0.000 0.418 403 L N 3.291 124.243 121.223 -0.451 0.000 2.387 403 L HA 0.200 4.476 4.340 -0.107 0.000 0.267 403 L C 0.558 177.216 176.870 -0.354 0.000 1.197 403 L CA -0.105 54.498 54.840 -0.395 0.000 1.070 403 L CB -0.012 41.754 42.059 -0.489 0.000 1.349 403 L HN 0.551 nan 8.230 nan 0.000 0.422 404 F N 2.910 122.723 119.950 -0.227 0.000 2.134 404 F HA -0.021 4.432 4.527 -0.123 0.000 0.299 404 F C 1.496 177.192 175.800 -0.172 0.000 1.097 404 F CA 1.278 59.169 58.000 -0.182 0.000 1.264 404 F CB -0.084 38.822 39.000 -0.157 0.000 1.001 404 F HN 0.542 nan 8.300 nan 0.000 0.479 405 A N -1.899 120.905 122.820 -0.027 0.000 2.594 405 A HA 0.520 4.775 4.320 -0.107 0.000 0.291 405 A C -2.049 175.392 177.584 -0.238 0.000 1.105 405 A CA -1.161 50.781 52.037 -0.157 0.000 0.694 405 A CB 0.434 19.368 19.000 -0.110 0.000 1.291 405 A HN -0.154 nan 8.150 nan 0.000 0.410 406 P HA -0.174 nan 4.420 nan 0.000 0.216 406 P C 0.865 178.083 177.300 -0.137 0.000 1.150 406 P CA 2.015 64.925 63.100 -0.317 0.000 0.843 406 P CB 0.062 31.457 31.700 -0.509 0.000 0.787 407 N N -1.274 117.387 118.700 -0.064 0.000 2.336 407 N HA 0.013 4.688 4.740 -0.107 0.000 0.189 407 N C 0.052 175.620 175.510 0.097 0.000 1.113 407 N CA 0.291 53.406 53.050 0.108 0.000 0.858 407 N CB -0.435 38.207 38.487 0.260 0.000 0.970 407 N HN 0.116 nan 8.380 nan 0.000 0.471 408 L N 0.963 122.162 121.223 -0.040 0.000 2.433 408 L HA 0.472 4.748 4.340 -0.107 0.000 0.256 408 L C -1.499 175.305 176.870 -0.110 0.000 1.063 408 L CA -0.837 53.907 54.840 -0.161 0.000 0.922 408 L CB 1.050 43.034 42.059 -0.125 0.000 1.238 408 L HN 0.053 nan 8.230 nan 0.000 0.466 409 L N 5.112 126.253 121.223 -0.136 0.000 2.301 409 L HA 0.557 4.833 4.340 -0.107 0.000 0.278 409 L C -1.261 175.581 176.870 -0.047 0.000 1.022 409 L CA -0.032 54.742 54.840 -0.109 0.000 0.854 409 L CB 0.839 42.817 42.059 -0.135 0.000 1.226 409 L HN 0.419 nan 8.230 nan 0.000 0.429 410 L N 4.025 125.282 121.223 0.055 0.000 2.309 410 L HA 0.508 4.783 4.340 -0.107 0.000 0.282 410 L C -0.321 176.647 176.870 0.164 0.000 1.036 410 L CA -0.918 54.008 54.840 0.144 0.000 0.806 410 L CB 1.462 43.736 42.059 0.358 0.000 1.220 410 L HN 0.574 nan 8.230 nan 0.000 0.429 411 D N 1.636 122.120 120.400 0.140 0.000 2.478 411 D HA 0.303 4.879 4.640 -0.107 0.000 0.263 411 D C 0.018 176.440 176.300 0.205 0.000 1.153 411 D CA -0.807 53.274 54.000 0.135 0.000 1.038 411 D CB 0.785 41.625 40.800 0.067 0.000 1.120 411 D HN 0.325 nan 8.370 nan 0.000 0.564 421 M N 0.305 119.876 119.600 -0.048 0.000 2.558 421 M HA 0.194 4.609 4.480 -0.107 0.000 0.255 421 M C 2.108 178.321 176.300 -0.145 0.000 1.113 421 M CA 1.023 56.205 55.300 -0.197 0.000 1.097 421 M CB 0.209 32.643 32.600 -0.277 0.000 1.426 421 M HN 0.169 nan 8.290 nan 0.000 0.488 422 V N -0.034 119.805 119.914 -0.125 0.000 2.358 422 V HA -0.239 3.817 4.120 -0.107 0.000 0.246 422 V C 1.939 178.061 176.094 0.046 0.000 1.047 422 V CA 1.823 64.075 62.300 -0.079 0.000 1.035 422 V CB -0.847 30.935 31.823 -0.068 0.000 0.658 422 V HN 0.422 nan 8.190 nan 0.000 0.452 423 E N 0.645 120.874 120.200 0.050 0.000 2.085 423 E HA -0.181 4.105 4.350 -0.107 0.000 0.194 423 E C 2.027 178.684 176.600 0.096 0.000 0.994 423 E CA 1.581 58.027 56.400 0.076 0.000 0.801 423 E CB -0.397 29.354 29.700 0.085 0.000 0.743 423 E HN 0.574 nan 8.360 nan 0.000 0.453 424 I N -0.185 120.441 120.570 0.092 0.000 2.202 424 I HA -0.211 3.895 4.170 -0.107 0.000 0.242 424 I C 1.815 178.036 176.117 0.174 0.000 1.091 424 I CA 0.781 62.139 61.300 0.098 0.000 1.368 424 I CB -0.298 37.716 38.000 0.024 0.000 1.058 424 I HN 0.016 nan 8.210 nan 0.000 0.410 425 F N 1.783 121.719 119.950 -0.022 0.000 2.091 425 F HA -0.283 4.170 4.527 -0.123 0.000 0.299 425 F C 2.326 178.114 175.800 -0.020 0.000 1.103 425 F CA 1.659 59.658 58.000 -0.001 0.000 1.228 425 F CB -0.838 38.171 39.000 0.015 0.000 0.984 425 F HN 0.136 nan 8.300 nan 0.000 0.477 426 D N -0.421 120.087 120.400 0.181 0.000 2.123 426 D HA -0.194 4.382 4.640 -0.107 0.000 0.196 426 D C 2.430 178.748 176.300 0.030 0.000 0.992 426 D CA 1.316 55.365 54.000 0.082 0.000 0.833 426 D CB -0.400 40.440 40.800 0.068 0.000 0.954 426 D HN 0.260 nan 8.370 nan 0.000 0.455 427 M N -0.174 119.450 119.600 0.040 0.000 2.117 427 M HA -0.121 4.295 4.480 -0.107 0.000 0.262 427 M C 2.318 178.590 176.300 -0.047 0.000 1.065 427 M CA 1.061 56.370 55.300 0.015 0.000 1.114 427 M CB -0.242 32.398 32.600 0.067 0.000 1.361 427 M HN -0.002 nan 8.290 nan 0.000 0.408 428 L N -0.006 121.174 121.223 -0.071 0.000 2.027 428 L HA -0.204 4.072 4.340 -0.107 0.000 0.206 428 L C 2.389 179.156 176.870 -0.170 0.000 1.074 428 L CA 1.106 55.854 54.840 -0.152 0.000 0.745 428 L CB -0.629 41.289 42.059 -0.234 0.000 0.898 428 L HN 0.302 nan 8.230 nan 0.000 0.433 429 L N -0.390 120.754 121.223 -0.133 0.000 2.042 429 L HA -0.251 4.025 4.340 -0.107 0.000 0.210 429 L C 2.875 179.679 176.870 -0.110 0.000 1.076 429 L CA 1.315 56.087 54.840 -0.112 0.000 0.749 429 L CB -0.773 41.253 42.059 -0.054 0.000 0.893 429 L HN 0.274 nan 8.230 nan 0.000 0.432 430 A N -0.527 122.234 122.820 -0.100 0.000 1.940 430 A HA -0.205 4.050 4.320 -0.107 0.000 0.219 430 A C 2.348 179.823 177.584 -0.182 0.000 1.176 430 A CA 2.366 54.334 52.037 -0.117 0.000 0.631 430 A CB -0.867 18.073 19.000 -0.100 0.000 0.814 430 A HN 0.434 nan 8.150 nan 0.000 0.446 431 T N 0.427 114.843 114.554 -0.231 0.000 2.737 431 T HA -0.139 4.147 4.350 -0.107 0.000 0.265 431 T C 2.383 176.809 174.700 -0.456 0.000 1.038 431 T CA 1.896 63.763 62.100 -0.390 0.000 1.144 431 T CB -0.509 68.127 68.868 -0.387 0.000 0.866 431 T HN 0.805 nan 8.240 nan 0.000 0.434 432 S N 1.621 117.154 115.700 -0.280 0.000 2.370 432 S HA -0.143 4.262 4.470 -0.107 0.000 0.226 432 S C 2.305 176.858 174.600 -0.080 0.000 1.033 432 S CA 1.576 59.686 58.200 -0.150 0.000 1.011 432 S CB -0.864 62.263 63.200 -0.122 0.000 0.852 432 S HN 0.387 nan 8.310 nan 0.000 0.457 433 S N 1.807 117.448 115.700 -0.099 0.000 2.370 433 S HA -0.151 4.255 4.470 -0.107 0.000 0.226 433 S C 2.104 176.681 174.600 -0.039 0.000 1.033 433 S CA 1.490 59.654 58.200 -0.061 0.000 1.011 433 S CB -0.522 62.637 63.200 -0.067 0.000 0.852 433 S HN 0.629 nan 8.310 nan 0.000 0.457 434 R N 0.127 120.574 120.500 -0.088 0.000 2.073 434 R HA 0.026 4.302 4.340 -0.107 0.000 0.234 434 R C 1.857 178.229 176.300 0.120 0.000 1.134 434 R CA 1.895 57.968 56.100 -0.043 0.000 0.952 434 R CB -1.024 29.191 30.300 -0.142 0.000 0.850 434 R HN 0.430 nan 8.270 nan 0.000 0.433 435 F N 0.953 120.908 119.950 0.010 0.000 2.171 435 F HA -0.037 4.427 4.527 -0.106 0.000 0.300 435 F C 2.424 178.242 175.800 0.030 0.000 1.090 435 F CA 1.414 59.444 58.000 0.049 0.000 1.293 435 F CB -0.842 38.215 39.000 0.095 0.000 1.013 435 F HN 0.144 nan 8.300 nan 0.000 0.486 436 R N 0.087 120.697 120.500 0.182 0.000 2.066 436 R HA -0.180 4.095 4.340 -0.107 0.000 0.232 436 R C 2.349 178.682 176.300 0.053 0.000 1.131 436 R CA 1.376 57.518 56.100 0.069 0.000 0.955 436 R CB -0.461 29.841 30.300 0.004 0.000 0.851 436 R HN 0.215 nan 8.270 nan 0.000 0.432 437 M N 0.217 119.847 119.600 0.050 0.000 2.106 437 M HA -0.229 4.186 4.480 -0.107 0.000 0.259 437 M C 1.850 178.180 176.300 0.050 0.000 1.068 437 M CA 1.868 57.189 55.300 0.035 0.000 1.100 437 M CB 0.013 32.628 32.600 0.025 0.000 1.351 437 M HN 0.272 nan 8.290 nan 0.000 0.404 438 M N -0.627 119.025 119.600 0.087 0.000 2.618 438 M HA -0.022 4.394 4.480 -0.107 0.000 0.240 438 M C 0.383 176.725 176.300 0.068 0.000 1.123 438 M CA 0.113 55.463 55.300 0.084 0.000 1.060 438 M CB -0.373 32.303 32.600 0.127 0.000 1.535 438 M HN 0.316 nan 8.290 nan 0.000 0.507 439 N N 2.045 120.785 118.700 0.067 0.000 2.714 439 N HA -0.174 4.502 4.740 -0.107 0.000 0.253 439 N C -0.776 174.775 175.510 0.069 0.000 1.024 439 N CA 0.157 53.240 53.050 0.054 0.000 0.726 439 N CB -1.068 37.438 38.487 0.031 0.000 0.908 439 N HN 0.311 nan 8.380 nan 0.000 0.542 440 L N 0.601 121.877 121.223 0.089 0.000 2.525 440 L HA 0.100 4.375 4.340 -0.107 0.000 0.278 440 L C 0.509 177.469 176.870 0.149 0.000 1.218 440 L CA 0.767 55.631 54.840 0.041 0.000 0.878 440 L CB 0.519 42.497 42.059 -0.135 0.000 1.127 440 L HN 0.214 nan 8.230 nan 0.000 0.492 441 Q N 3.368 123.202 119.800 0.056 0.000 2.214 441 Q HA 0.301 4.577 4.340 -0.107 0.000 0.251 441 Q C 1.004 176.980 176.000 -0.040 0.000 0.936 441 Q CA 0.287 56.145 55.803 0.091 0.000 0.894 441 Q CB 1.401 30.161 28.738 0.037 0.000 1.252 441 Q HN 0.894 nan 8.270 nan 0.000 0.448 442 G N 1.473 110.303 108.800 0.050 0.000 2.442 442 G HA2 -0.290 3.606 3.960 -0.107 0.000 0.219 442 G HA3 -0.290 3.606 3.960 -0.107 0.000 0.219 442 G C 0.944 175.758 174.900 -0.143 0.000 1.141 442 G CA 0.848 45.844 45.100 -0.175 0.000 0.763 442 G HN 0.546 nan 8.290 nan 0.000 0.554 443 E N 0.620 120.788 120.200 -0.054 0.000 2.110 443 E HA -0.033 4.252 4.350 -0.107 0.000 0.193 443 E C 2.404 178.952 176.600 -0.088 0.000 0.988 443 E CA 1.154 57.526 56.400 -0.046 0.000 0.804 443 E CB -0.124 29.575 29.700 -0.002 0.000 0.745 443 E HN 0.613 nan 8.360 nan 0.000 0.458 444 E N -0.254 119.882 120.200 -0.106 0.000 2.046 444 E HA -0.144 4.141 4.350 -0.107 0.000 0.190 444 E C 1.804 178.282 176.600 -0.203 0.000 0.982 444 E CA 0.718 57.043 56.400 -0.124 0.000 0.800 444 E CB -0.241 29.394 29.700 -0.109 0.000 0.756 444 E HN 0.225 nan 8.360 nan 0.000 0.449 445 F N 2.190 121.846 119.950 -0.490 0.000 2.063 445 F HA -0.277 4.183 4.527 -0.113 0.000 0.298 445 F C 2.231 177.782 175.800 -0.415 0.000 1.109 445 F CA 1.859 59.472 58.000 -0.645 0.000 1.212 445 F CB -0.631 37.584 39.000 -1.307 0.000 0.973 445 F HN -0.071 nan 8.300 nan 0.000 0.480 446 V N -1.664 117.883 119.914 -0.612 0.000 2.515 446 V HA -0.238 3.817 4.120 -0.107 0.000 0.250 446 V C 2.395 178.307 176.094 -0.302 0.000 1.058 446 V CA 1.637 63.613 62.300 -0.540 0.000 1.064 446 V CB -1.928 29.763 31.823 -0.220 0.000 0.675 446 V HN 0.548 nan 8.190 nan 0.000 0.461 447 C N 0.385 119.556 119.300 -0.214 0.000 2.453 447 C HA 0.022 4.418 4.460 -0.107 0.000 0.277 447 C C 2.747 177.663 174.990 -0.124 0.000 1.262 447 C CA 1.182 60.127 59.018 -0.122 0.000 1.718 447 C CB -1.208 26.486 27.740 -0.077 0.000 2.031 447 C HN 0.601 nan 8.230 nan 0.000 0.480 448 L N 0.735 121.853 121.223 -0.175 0.000 2.083 448 L HA -0.174 4.102 4.340 -0.107 0.000 0.209 448 L C 2.629 179.422 176.870 -0.128 0.000 1.083 448 L CA 1.552 56.322 54.840 -0.117 0.000 0.752 448 L CB -0.703 41.305 42.059 -0.086 0.000 0.899 448 L HN 0.409 nan 8.230 nan 0.000 0.433 449 K N -0.144 120.083 120.400 -0.287 0.000 2.097 449 K HA -0.114 4.142 4.320 -0.107 0.000 0.205 449 K C 2.234 178.872 176.600 0.064 0.000 1.050 449 K CA 1.330 57.483 56.287 -0.224 0.000 0.938 449 K CB 0.118 32.277 32.500 -0.568 0.000 0.718 449 K HN 0.116 nan 8.250 nan 0.000 0.442 450 S N 0.994 116.745 115.700 0.086 0.000 2.383 450 S HA -0.069 4.337 4.470 -0.107 0.000 0.227 450 S C 1.808 176.441 174.600 0.055 0.000 1.026 450 S CA 1.040 59.304 58.200 0.106 0.000 0.981 450 S CB -0.185 63.022 63.200 0.012 0.000 0.818 450 S HN 0.258 nan 8.310 nan 0.000 0.472 451 I N 1.436 122.022 120.570 0.027 0.000 2.163 451 I HA -0.220 3.885 4.170 -0.107 0.000 0.243 451 I C 2.044 178.195 176.117 0.057 0.000 1.085 451 I CA 1.256 62.576 61.300 0.034 0.000 1.347 451 I CB -0.415 37.599 38.000 0.024 0.000 1.044 451 I HN 0.254 nan 8.210 nan 0.000 0.408 452 I N 0.060 120.666 120.570 0.060 0.000 2.163 452 I HA -0.327 3.779 4.170 -0.107 0.000 0.243 452 I C 2.539 178.714 176.117 0.097 0.000 1.085 452 I CA 1.292 62.634 61.300 0.070 0.000 1.347 452 I CB -0.330 37.703 38.000 0.055 0.000 1.044 452 I HN 0.257 nan 8.210 nan 0.000 0.408 453 L N 0.734 122.039 121.223 0.137 0.000 2.012 453 L HA -0.206 4.070 4.340 -0.107 0.000 0.210 453 L C 2.212 179.167 176.870 0.140 0.000 1.073 453 L CA 1.990 56.922 54.840 0.153 0.000 0.748 453 L CB -0.466 41.672 42.059 0.132 0.000 0.891 453 L HN 0.146 nan 8.230 nan 0.000 0.431 454 L N -0.837 120.453 121.223 0.110 0.000 2.270 454 L HA -0.039 4.237 4.340 -0.107 0.000 0.210 454 L C 1.855 178.770 176.870 0.076 0.000 1.104 454 L CA 0.893 55.794 54.840 0.101 0.000 0.804 454 L CB -0.498 41.597 42.059 0.060 0.000 0.937 454 L HN 0.369 nan 8.230 nan 0.000 0.450 455 N N -0.032 118.713 118.700 0.076 0.000 2.412 455 N HA -0.061 4.614 4.740 -0.107 0.000 0.184 455 N C 0.708 176.263 175.510 0.076 0.000 1.101 455 N CA 0.087 53.182 53.050 0.075 0.000 0.881 455 N CB 0.282 38.813 38.487 0.072 0.000 0.969 455 N HN 0.216 nan 8.380 nan 0.000 0.459 456 S N -1.249 114.497 115.700 0.076 0.000 2.576 456 S HA 0.460 4.866 4.470 -0.107 0.000 0.276 456 S C 0.567 175.196 174.600 0.049 0.000 1.339 456 S CA -0.343 57.891 58.200 0.056 0.000 1.039 456 S CB 1.390 64.619 63.200 0.049 0.000 0.902 456 S HN 0.224 nan 8.310 nan 0.000 0.516 457 G N 1.079 109.897 108.800 0.031 0.000 3.302 457 G HA2 0.767 4.663 3.960 -0.107 0.000 0.338 457 G HA3 0.767 4.663 3.960 -0.107 0.000 0.338 457 G C -0.316 174.632 174.900 0.081 0.000 1.405 457 G CA -0.107 45.028 45.100 0.058 0.000 1.090 457 G HN 1.962 nan 8.290 nan 0.000 0.482 470 E N 0.783 120.987 120.200 0.006 0.000 2.204 470 E HA -0.214 4.071 4.350 -0.107 0.000 0.194 470 E C 1.467 178.082 176.600 0.026 0.000 0.989 470 E CA 1.582 57.991 56.400 0.015 0.000 0.824 470 E CB 0.329 30.029 29.700 -0.001 0.000 0.756 470 E HN 0.750 nan 8.360 nan 0.000 0.477 471 E N 0.491 120.694 120.200 0.005 0.000 2.170 471 E HA -0.128 4.158 4.350 -0.107 0.000 0.191 471 E C 1.681 178.288 176.600 0.011 0.000 0.981 471 E CA 0.684 57.093 56.400 0.015 0.000 0.830 471 E CB 0.255 29.940 29.700 -0.025 0.000 0.775 471 E HN -0.084 nan 8.360 nan 0.000 0.470 472 K N 0.721 121.105 120.400 -0.025 0.000 2.063 472 K HA -0.170 4.086 4.320 -0.107 0.000 0.208 472 K C 1.609 178.148 176.600 -0.103 0.000 1.048 472 K CA 1.670 57.892 56.287 -0.109 0.000 0.928 472 K CB -0.244 32.241 32.500 -0.026 0.000 0.713 472 K HN 0.141 nan 8.250 nan 0.000 0.442 473 D N -0.847 119.585 120.400 0.053 0.000 2.144 473 D HA -0.200 4.376 4.640 -0.107 0.000 0.199 473 D C 1.887 178.235 176.300 0.081 0.000 0.984 473 D CA 1.082 55.150 54.000 0.113 0.000 0.834 473 D CB 0.047 40.904 40.800 0.094 0.000 0.955 473 D HN 0.333 nan 8.370 nan 0.000 0.465 474 H N 0.079 119.136 119.070 -0.022 0.000 2.321 474 H HA -0.096 4.395 4.556 -0.108 0.000 0.300 474 H C 2.293 177.597 175.328 -0.040 0.000 1.087 474 H CA 1.276 57.308 56.048 -0.027 0.000 1.319 474 H CB -0.198 29.539 29.762 -0.042 0.000 1.379 474 H HN 0.238 nan 8.280 nan 0.000 0.501 475 I N 0.672 121.138 120.570 -0.173 0.000 2.208 475 I HA -0.312 3.794 4.170 -0.107 0.000 0.245 475 I C 2.594 178.594 176.117 -0.194 0.000 1.097 475 I CA 1.218 62.379 61.300 -0.232 0.000 1.363 475 I CB -0.303 37.569 38.000 -0.213 0.000 1.051 475 I HN 0.353 nan 8.210 nan 0.000 0.413 476 H N 0.444 119.480 119.070 -0.055 0.000 2.357 476 H HA -0.044 4.447 4.556 -0.108 0.000 0.301 476 H C 2.420 177.711 175.328 -0.062 0.000 1.082 476 H CA 1.184 57.208 56.048 -0.041 0.000 1.342 476 H CB -0.236 29.516 29.762 -0.016 0.000 1.389 476 H HN 0.302 nan 8.280 nan 0.000 0.511 477 R N 0.062 120.580 120.500 0.030 0.000 2.081 477 R HA -0.081 4.194 4.340 -0.107 0.000 0.235 477 R C 2.439 178.692 176.300 -0.079 0.000 1.131 477 R CA 1.259 57.343 56.100 -0.026 0.000 0.960 477 R CB -0.271 30.009 30.300 -0.034 0.000 0.856 477 R HN 0.085 nan 8.270 nan 0.000 0.436 478 V N 1.570 121.376 119.914 -0.180 0.000 2.343 478 V HA -0.228 3.827 4.120 -0.107 0.000 0.247 478 V C 2.357 178.409 176.094 -0.070 0.000 1.051 478 V CA 1.595 63.800 62.300 -0.159 0.000 1.036 478 V CB -0.463 31.209 31.823 -0.251 0.000 0.654 478 V HN 0.280 nan 8.190 nan 0.000 0.451 479 L N -0.128 121.073 121.223 -0.036 0.000 2.042 479 L HA -0.228 4.047 4.340 -0.107 0.000 0.210 479 L C 2.420 179.297 176.870 0.012 0.000 1.076 479 L CA 1.701 56.547 54.840 0.011 0.000 0.749 479 L CB -0.722 41.379 42.059 0.069 0.000 0.893 479 L HN 0.347 nan 8.230 nan 0.000 0.432 480 D N -0.089 120.319 120.400 0.012 0.000 2.117 480 D HA -0.172 4.403 4.640 -0.107 0.000 0.197 480 D C 2.224 178.523 176.300 -0.002 0.000 0.987 480 D CA 1.066 55.070 54.000 0.007 0.000 0.829 480 D CB -0.060 40.742 40.800 0.005 0.000 0.961 480 D HN 0.210 nan 8.370 nan 0.000 0.460 481 K N 0.253 120.644 120.400 -0.015 0.000 2.057 481 K HA -0.078 4.177 4.320 -0.107 0.000 0.207 481 K C 2.322 178.910 176.600 -0.019 0.000 1.049 481 K CA 0.621 56.895 56.287 -0.022 0.000 0.931 481 K CB -0.187 32.292 32.500 -0.035 0.000 0.714 481 K HN 0.251 nan 8.250 nan 0.000 0.440 482 I N 0.764 121.323 120.570 -0.017 0.000 2.315 482 I HA -0.230 3.876 4.170 -0.107 0.000 0.248 482 I C 2.189 178.307 176.117 0.002 0.000 1.117 482 I CA 1.130 62.422 61.300 -0.014 0.000 1.404 482 I CB -0.511 37.480 38.000 -0.016 0.000 1.071 482 I HN 0.128 nan 8.210 nan 0.000 0.419 483 T N 0.207 114.767 114.554 0.010 0.000 2.684 483 T HA -0.187 4.099 4.350 -0.107 0.000 0.267 483 T C 1.508 176.227 174.700 0.033 0.000 1.036 483 T CA 1.638 63.752 62.100 0.023 0.000 1.148 483 T CB -0.341 68.541 68.868 0.023 0.000 0.863 483 T HN 0.300 nan 8.240 nan 0.000 0.436 484 D N 0.864 121.279 120.400 0.025 0.000 2.149 484 D HA -0.074 4.501 4.640 -0.107 0.000 0.198 484 D C 2.315 178.645 176.300 0.050 0.000 0.990 484 D CA 1.238 55.259 54.000 0.034 0.000 0.839 484 D CB -0.586 40.221 40.800 0.012 0.000 0.948 484 D HN 0.346 nan 8.370 nan 0.000 0.460 485 T N 0.873 115.442 114.554 0.025 0.000 2.777 485 T HA -0.034 4.251 4.350 -0.107 0.000 0.266 485 T C 2.253 177.006 174.700 0.088 0.000 1.040 485 T CA 0.366 62.487 62.100 0.035 0.000 1.141 485 T CB -0.270 68.592 68.868 -0.010 0.000 0.868 485 T HN 0.100 nan 8.240 nan 0.000 0.444 486 L N 0.633 121.886 121.223 0.050 0.000 2.013 486 L HA -0.122 4.154 4.340 -0.107 0.000 0.212 486 L C 2.509 179.412 176.870 0.054 0.000 1.073 486 L CA 1.110 55.975 54.840 0.041 0.000 0.753 486 L CB -0.536 41.538 42.059 0.025 0.000 0.890 486 L HN 0.249 nan 8.230 nan 0.000 0.432 487 I N -0.702 119.909 120.570 0.069 0.000 2.226 487 I HA -0.320 3.786 4.170 -0.107 0.000 0.245 487 I C 2.515 178.670 176.117 0.062 0.000 1.100 487 I CA 1.703 63.041 61.300 0.063 0.000 1.374 487 I CB -1.242 36.807 38.000 0.081 0.000 1.057 487 I HN 0.420 nan 8.210 nan 0.000 0.413 488 H N 1.443 120.513 119.070 0.001 0.000 2.319 488 H HA -0.185 4.306 4.556 -0.108 0.000 0.297 488 H C 2.240 177.564 175.328 -0.007 0.000 1.097 488 H CA 1.972 58.018 56.048 -0.003 0.000 1.285 488 H CB -0.271 29.489 29.762 -0.003 0.000 1.368 488 H HN 0.222 nan 8.280 nan 0.000 0.495 489 L N -0.543 120.666 121.223 -0.024 0.000 2.046 489 L HA -0.191 4.084 4.340 -0.107 0.000 0.208 489 L C 2.734 179.545 176.870 -0.098 0.000 1.077 489 L CA 1.564 56.352 54.840 -0.087 0.000 0.747 489 L CB -0.351 41.716 42.059 0.013 0.000 0.896 489 L HN 0.427 nan 8.230 nan 0.000 0.432 490 M N -0.820 118.746 119.600 -0.056 0.000 2.099 490 M HA -0.175 4.240 4.480 -0.107 0.000 0.262 490 M C 2.567 178.821 176.300 -0.076 0.000 1.067 490 M CA 1.831 57.100 55.300 -0.052 0.000 1.124 490 M CB -0.532 32.051 32.600 -0.030 0.000 1.353 490 M HN 0.308 nan 8.290 nan 0.000 0.410 491 A N 0.501 123.267 122.820 -0.090 0.000 1.883 491 A HA -0.191 4.064 4.320 -0.107 0.000 0.217 491 A C 2.168 179.679 177.584 -0.122 0.000 1.186 491 A CA 1.722 53.701 52.037 -0.097 0.000 0.624 491 A CB -0.645 18.306 19.000 -0.080 0.000 0.822 491 A HN 0.380 nan 8.150 nan 0.000 0.444 492 K N -0.608 119.674 120.400 -0.196 0.000 2.103 492 K HA -0.132 4.123 4.320 -0.107 0.000 0.207 492 K C 1.903 178.440 176.600 -0.106 0.000 1.048 492 K CA 1.244 57.420 56.287 -0.186 0.000 0.930 492 K CB -0.287 32.048 32.500 -0.275 0.000 0.716 492 K HN 0.471 nan 8.250 nan 0.000 0.444 493 A N -0.146 122.621 122.820 -0.089 0.000 2.238 493 A HA 0.188 4.444 4.320 -0.107 0.000 0.208 493 A C 1.242 178.799 177.584 -0.045 0.000 1.177 493 A CA 0.954 52.958 52.037 -0.055 0.000 0.804 493 A CB -0.056 18.918 19.000 -0.044 0.000 0.823 493 A HN 0.431 nan 8.150 nan 0.000 0.482 494 G N -1.737 107.032 108.800 -0.052 0.000 2.157 494 G HA2 -0.164 3.731 3.960 -0.107 0.000 0.239 494 G HA3 -0.164 3.731 3.960 -0.107 0.000 0.239 494 G C -0.087 174.788 174.900 -0.042 0.000 0.982 494 G CA 0.068 45.142 45.100 -0.043 0.000 0.650 494 G HN 0.329 nan 8.290 nan 0.000 0.527 495 L N 2.309 123.504 121.223 -0.047 0.000 2.456 495 L HA 0.493 4.769 4.340 -0.107 0.000 0.272 495 L C 1.735 178.569 176.870 -0.061 0.000 1.189 495 L CA 0.855 55.666 54.840 -0.048 0.000 0.846 495 L CB 0.621 42.651 42.059 -0.049 0.000 1.111 495 L HN 0.447 nan 8.230 nan 0.000 0.475 496 T N -0.130 114.389 114.554 -0.058 0.000 2.802 496 T HA 0.171 4.457 4.350 -0.107 0.000 0.305 496 T C 1.497 176.126 174.700 -0.118 0.000 1.053 496 T CA -0.488 61.570 62.100 -0.069 0.000 1.058 496 T CB 0.376 69.214 68.868 -0.050 0.000 0.988 496 T HN 0.453 nan 8.240 nan 0.000 0.539 497 L N 0.427 121.565 121.223 -0.141 0.000 2.012 497 L HA -0.166 4.110 4.340 -0.107 0.000 0.210 497 L C 3.266 179.923 176.870 -0.356 0.000 1.073 497 L CA 1.898 56.570 54.840 -0.280 0.000 0.748 497 L CB -0.659 41.284 42.059 -0.195 0.000 0.891 497 L HN 0.868 nan 8.230 nan 0.000 0.431 498 Q N -0.129 119.584 119.800 -0.145 0.000 2.061 498 Q HA -0.287 3.988 4.340 -0.107 0.000 0.204 498 Q C 2.220 178.190 176.000 -0.049 0.000 0.984 498 Q CA 1.909 57.682 55.803 -0.051 0.000 0.846 498 Q CB -0.007 28.728 28.738 -0.005 0.000 0.902 498 Q HN 0.558 nan 8.270 nan 0.000 0.421 499 Q N -0.297 119.465 119.800 -0.063 0.000 2.119 499 Q HA -0.206 4.070 4.340 -0.107 0.000 0.201 499 Q C 2.154 178.127 176.000 -0.046 0.000 0.972 499 Q CA 1.519 57.299 55.803 -0.039 0.000 0.847 499 Q CB 0.005 28.722 28.738 -0.035 0.000 0.903 499 Q HN 0.490 nan 8.270 nan 0.000 0.433 500 Q N -0.246 119.485 119.800 -0.114 0.000 2.061 500 Q HA -0.207 4.069 4.340 -0.107 0.000 0.204 500 Q C 1.803 177.800 176.000 -0.005 0.000 0.984 500 Q CA 1.653 57.396 55.803 -0.101 0.000 0.846 500 Q CB -0.208 28.416 28.738 -0.192 0.000 0.902 500 Q HN 0.619 nan 8.270 nan 0.000 0.421 501 H N 0.067 119.143 119.070 0.010 0.000 2.353 501 H HA -0.114 4.377 4.556 -0.108 0.000 0.300 501 H C 2.273 177.611 175.328 0.016 0.000 1.090 501 H CA 1.035 57.090 56.048 0.012 0.000 1.327 501 H CB 0.149 29.917 29.762 0.010 0.000 1.383 501 H HN 0.286 nan 8.280 nan 0.000 0.508 502 Q N 0.439 120.317 119.800 0.130 0.000 2.050 502 Q HA -0.172 4.104 4.340 -0.107 0.000 0.202 502 Q C 2.411 178.452 176.000 0.067 0.000 0.980 502 Q CA 1.206 57.057 55.803 0.080 0.000 0.840 502 Q CB -0.049 28.721 28.738 0.053 0.000 0.898 502 Q HN 0.368 nan 8.270 nan 0.000 0.424 503 R N 0.484 121.017 120.500 0.055 0.000 2.092 503 R HA -0.151 4.124 4.340 -0.107 0.000 0.231 503 R C 2.248 178.585 176.300 0.061 0.000 1.119 503 R CA 0.812 56.942 56.100 0.050 0.000 0.970 503 R CB -0.212 30.107 30.300 0.031 0.000 0.864 503 R HN 0.211 nan 8.270 nan 0.000 0.440 504 L N 0.817 122.082 121.223 0.070 0.000 2.012 504 L HA -0.123 4.152 4.340 -0.107 0.000 0.210 504 L C 2.240 179.152 176.870 0.071 0.000 1.073 504 L CA 2.288 57.171 54.840 0.072 0.000 0.748 504 L CB -0.761 41.353 42.059 0.091 0.000 0.891 504 L HN 0.251 nan 8.230 nan 0.000 0.431 505 A N -1.189 121.674 122.820 0.073 0.000 1.877 505 A HA -0.260 3.996 4.320 -0.107 0.000 0.216 505 A C 2.169 179.797 177.584 0.073 0.000 1.186 505 A CA 1.763 53.838 52.037 0.063 0.000 0.620 505 A CB -0.638 18.396 19.000 0.056 0.000 0.822 505 A HN 0.651 nan 8.150 nan 0.000 0.443 506 Q N -0.295 119.551 119.800 0.076 0.000 2.077 506 Q HA -0.173 4.103 4.340 -0.107 0.000 0.206 506 Q C 2.094 178.163 176.000 0.116 0.000 0.989 506 Q CA 1.810 57.665 55.803 0.087 0.000 0.853 506 Q CB -0.422 28.363 28.738 0.079 0.000 0.907 506 Q HN 0.688 nan 8.270 nan 0.000 0.418 507 L N 0.047 121.340 121.223 0.116 0.000 2.046 507 L HA -0.195 4.080 4.340 -0.107 0.000 0.208 507 L C 2.279 179.236 176.870 0.144 0.000 1.077 507 L CA 0.948 55.876 54.840 0.147 0.000 0.747 507 L CB -0.409 41.707 42.059 0.094 0.000 0.896 507 L HN 0.272 nan 8.230 nan 0.000 0.432 508 L N -0.665 120.620 121.223 0.103 0.000 2.141 508 L HA -0.184 4.092 4.340 -0.107 0.000 0.209 508 L C 2.453 179.383 176.870 0.099 0.000 1.094 508 L CA 0.859 55.753 54.840 0.090 0.000 0.763 508 L CB -0.371 41.726 42.059 0.064 0.000 0.908 508 L HN 0.285 nan 8.230 nan 0.000 0.437 509 L N -0.304 120.984 121.223 0.109 0.000 2.141 509 L HA -0.190 4.086 4.340 -0.107 0.000 0.209 509 L C 2.433 179.437 176.870 0.224 0.000 1.094 509 L CA 1.095 56.011 54.840 0.127 0.000 0.763 509 L CB -0.321 41.813 42.059 0.124 0.000 0.908 509 L HN 0.238 nan 8.230 nan 0.000 0.437 510 I N -0.232 120.470 120.570 0.221 0.000 2.361 510 I HA -0.308 3.797 4.170 -0.107 0.000 0.251 510 I C 2.312 178.555 176.117 0.210 0.000 1.133 510 I CA 1.134 62.577 61.300 0.237 0.000 1.413 510 I CB -0.235 37.872 38.000 0.179 0.000 1.073 510 I HN 0.252 nan 8.210 nan 0.000 0.424 511 L N -0.298 121.022 121.223 0.160 0.000 2.191 511 L HA -0.194 4.082 4.340 -0.107 0.000 0.212 511 L C 2.603 179.513 176.870 0.066 0.000 1.103 511 L CA 0.998 55.905 54.840 0.112 0.000 0.769 511 L CB -0.621 41.492 42.059 0.091 0.000 0.908 511 L HN 0.200 nan 8.230 nan 0.000 0.438 512 S N -1.460 114.254 115.700 0.023 0.000 2.383 512 S HA -0.140 4.266 4.470 -0.107 0.000 0.227 512 S C 1.855 176.364 174.600 -0.152 0.000 1.026 512 S CA 0.751 58.898 58.200 -0.089 0.000 0.981 512 S CB -0.260 62.835 63.200 -0.176 0.000 0.818 512 S HN 0.484 nan 8.310 nan 0.000 0.472 513 H N 0.601 119.685 119.070 0.024 0.000 2.389 513 H HA 0.090 4.580 4.556 -0.110 0.000 0.299 513 H C 2.107 177.466 175.328 0.052 0.000 1.081 513 H CA 1.118 57.183 56.048 0.028 0.000 1.345 513 H CB -0.275 29.473 29.762 -0.024 0.000 1.393 513 H HN 0.383 nan 8.280 nan 0.000 0.520 514 I N 0.666 121.313 120.570 0.129 0.000 2.252 514 I HA -0.237 3.869 4.170 -0.107 0.000 0.245 514 I C 2.818 178.958 176.117 0.038 0.000 1.102 514 I CA 0.907 62.246 61.300 0.065 0.000 1.385 514 I CB -0.117 37.921 38.000 0.064 0.000 1.064 514 I HN 0.042 nan 8.210 nan 0.000 0.414 515 R N 0.646 121.171 120.500 0.042 0.000 2.083 515 R HA -0.257 4.019 4.340 -0.107 0.000 0.237 515 R C 2.369 178.690 176.300 0.034 0.000 1.137 515 R CA 1.903 58.019 56.100 0.027 0.000 0.951 515 R CB -0.790 29.529 30.300 0.031 0.000 0.851 515 R HN 0.375 nan 8.270 nan 0.000 0.434 516 H N -0.348 118.702 119.070 -0.033 0.000 2.289 516 H HA -0.099 4.414 4.556 -0.071 0.000 0.296 516 H C 1.859 177.180 175.328 -0.010 0.000 1.091 516 H CA 2.740 58.774 56.048 -0.024 0.000 1.274 516 H CB -0.128 29.616 29.762 -0.030 0.000 1.364 516 H HN 0.200 nan 8.280 nan 0.000 0.490 517 M N -1.129 118.482 119.600 0.019 0.000 2.175 517 M HA -0.170 4.246 4.480 -0.107 0.000 0.264 517 M C 2.655 178.893 176.300 -0.104 0.000 1.063 517 M CA 1.580 56.852 55.300 -0.046 0.000 1.119 517 M CB -0.216 32.384 32.600 -0.001 0.000 1.377 517 M HN 0.304 nan 8.290 nan 0.000 0.415 518 S N 0.808 116.442 115.700 -0.111 0.000 2.356 518 S HA -0.167 4.238 4.470 -0.107 0.000 0.223 518 S C 1.414 175.902 174.600 -0.185 0.000 1.032 518 S CA 1.901 59.991 58.200 -0.184 0.000 1.005 518 S CB -0.491 62.591 63.200 -0.197 0.000 0.867 518 S HN 0.538 nan 8.310 nan 0.000 0.449 519 N N 0.531 119.148 118.700 -0.138 0.000 2.061 519 N HA -0.126 4.549 4.740 -0.107 0.000 0.193 519 N C 1.800 177.243 175.510 -0.112 0.000 1.030 519 N CA 1.383 54.364 53.050 -0.114 0.000 0.856 519 N CB -0.104 38.324 38.487 -0.098 0.000 1.023 519 N HN 0.247 nan 8.380 nan 0.000 0.424 520 K N 0.719 121.029 120.400 -0.151 0.000 2.026 520 K HA -0.059 4.197 4.320 -0.107 0.000 0.208 520 K C 2.173 178.826 176.600 0.089 0.000 1.048 520 K CA 1.180 57.436 56.287 -0.052 0.000 0.929 520 K CB -1.088 31.353 32.500 -0.098 0.000 0.713 520 K HN 0.278 nan 8.250 nan 0.000 0.439 521 G N 0.951 109.750 108.800 -0.001 0.000 2.440 521 G HA2 -0.276 3.619 3.960 -0.107 0.000 0.218 521 G HA3 -0.276 3.619 3.960 -0.107 0.000 0.218 521 G C 1.623 176.541 174.900 0.031 0.000 1.154 521 G CA 1.034 46.138 45.100 0.006 0.000 0.767 521 G HN 0.203 nan 8.290 nan 0.000 0.552 522 M N 0.721 120.281 119.600 -0.067 0.000 2.213 522 M HA 0.061 4.476 4.480 -0.107 0.000 0.263 522 M C 2.324 178.659 176.300 0.058 0.000 1.062 522 M CA 1.197 56.456 55.300 -0.068 0.000 1.105 522 M CB -0.277 32.178 32.600 -0.241 0.000 1.385 522 M HN 0.376 nan 8.290 nan 0.000 0.417 523 E N -1.397 118.838 120.200 0.059 0.000 2.072 523 E HA -0.214 4.072 4.350 -0.107 0.000 0.191 523 E C 2.029 178.677 176.600 0.080 0.000 0.985 523 E CA 1.174 57.612 56.400 0.064 0.000 0.801 523 E CB -0.390 29.305 29.700 -0.009 0.000 0.750 523 E HN 0.649 nan 8.360 nan 0.000 0.452 524 H N 0.262 119.366 119.070 0.057 0.000 2.353 524 H HA -0.109 4.345 4.556 -0.169 0.000 0.300 524 H C 2.349 177.720 175.328 0.071 0.000 1.090 524 H CA 1.021 57.102 56.048 0.055 0.000 1.327 524 H CB -0.026 29.759 29.762 0.039 0.000 1.383 524 H HN 0.096 nan 8.280 nan 0.000 0.508 525 L N 0.508 121.858 121.223 0.211 0.000 2.046 525 L HA -0.201 4.075 4.340 -0.107 0.000 0.208 525 L C 2.400 179.364 176.870 0.158 0.000 1.077 525 L CA 1.403 56.348 54.840 0.176 0.000 0.747 525 L CB -0.814 41.367 42.059 0.203 0.000 0.896 525 L HN 0.167 nan 8.230 nan 0.000 0.432 526 Y N -0.389 119.949 120.300 0.064 0.000 2.181 526 Y HA -0.280 4.190 4.550 -0.133 0.000 0.288 526 Y C 2.814 178.729 175.900 0.027 0.000 1.146 526 Y CA 1.927 60.055 58.100 0.046 0.000 1.164 526 Y CB -0.250 38.233 38.460 0.038 0.000 0.982 526 Y HN 0.440 nan 8.280 nan 0.000 0.515 527 S N 0.208 115.913 115.700 0.008 0.000 2.356 527 S HA -0.303 4.102 4.470 -0.107 0.000 0.223 527 S C 2.026 176.564 174.600 -0.104 0.000 1.032 527 S CA 1.674 59.826 58.200 -0.081 0.000 1.005 527 S CB -0.797 62.381 63.200 -0.036 0.000 0.867 527 S HN 0.599 nan 8.310 nan 0.000 0.449 528 M N 1.404 120.984 119.600 -0.033 0.000 2.082 528 M HA -0.133 4.282 4.480 -0.107 0.000 0.258 528 M C 2.672 178.932 176.300 -0.067 0.000 1.069 528 M CA 1.912 57.198 55.300 -0.023 0.000 1.102 528 M CB -0.444 32.172 32.600 0.027 0.000 1.336 528 M HN 0.352 nan 8.290 nan 0.000 0.404 529 K N 0.325 120.663 120.400 -0.104 0.000 2.032 529 K HA -0.188 4.067 4.320 -0.107 0.000 0.209 529 K C 1.868 178.360 176.600 -0.180 0.000 1.048 529 K CA 1.976 58.184 56.287 -0.131 0.000 0.927 529 K CB -0.392 32.023 32.500 -0.143 0.000 0.712 529 K HN 0.439 nan 8.250 nan 0.000 0.441 530 C N 1.089 120.212 119.300 -0.295 0.000 2.425 530 C HA -0.030 4.365 4.460 -0.107 0.000 0.277 530 C C 2.575 177.490 174.990 -0.125 0.000 1.280 530 C CA 0.681 59.556 59.018 -0.238 0.000 1.744 530 C CB -0.572 26.990 27.740 -0.297 0.000 1.989 530 C HN 0.493 nan 8.230 nan 0.000 0.491 531 K N 0.120 120.459 120.400 -0.101 0.000 2.211 531 K HA -0.077 4.178 4.320 -0.107 0.000 0.203 531 K C 0.928 177.501 176.600 -0.045 0.000 1.050 531 K CA 0.592 56.844 56.287 -0.059 0.000 0.945 531 K CB -0.231 32.243 32.500 -0.044 0.000 0.732 531 K HN 0.515 nan 8.250 nan 0.000 0.451 532 N N 0.048 118.719 118.700 -0.048 0.000 2.800 532 N HA -0.201 4.474 4.740 -0.107 0.000 0.250 532 N C 0.610 176.107 175.510 -0.022 0.000 1.078 532 N CA 0.414 53.444 53.050 -0.034 0.000 0.804 532 N CB -0.807 37.661 38.487 -0.031 0.000 1.135 532 N HN -0.021 nan 8.380 nan 0.000 0.565 533 V N -0.000 119.902 119.914 -0.019 0.000 2.300 533 V HA 0.001 4.057 4.120 -0.107 0.000 0.241 533 V C 1.190 177.279 176.094 -0.008 0.000 1.034 533 V CA 1.242 63.534 62.300 -0.012 0.000 1.021 533 V CB 0.200 32.016 31.823 -0.011 0.000 0.662 533 V HN 0.109 nan 8.190 nan 0.000 0.458 534 V N 3.166 123.077 119.914 -0.006 0.000 2.614 534 V HA 0.207 4.263 4.120 -0.107 0.000 0.291 534 V C -1.975 174.118 176.094 -0.001 0.000 1.049 534 V CA -1.277 61.022 62.300 -0.001 0.000 1.038 534 V CB 0.745 32.570 31.823 0.004 0.000 0.980 534 V HN 0.438 nan 8.190 nan 0.000 0.481 535 P HA 0.346 nan 4.420 nan 0.000 0.276 535 P C -1.123 176.179 177.300 0.003 0.000 1.243 535 P CA -0.149 62.951 63.100 0.001 0.000 0.768 535 P CB 0.739 32.440 31.700 0.002 0.000 0.856 536 L N 2.409 123.632 121.223 0.000 0.000 2.333 536 L HA 0.320 4.595 4.340 -0.107 0.000 0.280 536 L C 1.084 177.948 176.870 -0.010 0.000 1.004 536 L CA -0.797 54.043 54.840 -0.000 0.000 0.820 536 L CB 1.741 43.803 42.059 0.006 0.000 1.247 536 L HN 0.410 nan 8.230 nan 0.000 0.416 537 S N 0.182 115.870 115.700 -0.019 0.000 2.576 537 S HA 0.015 4.421 4.470 -0.107 0.000 0.272 537 S C 0.622 175.203 174.600 -0.032 0.000 1.352 537 S CA -0.512 57.673 58.200 -0.026 0.000 1.021 537 S CB 0.859 64.038 63.200 -0.036 0.000 0.887 537 S HN 0.615 nan 8.310 nan 0.000 0.542 538 D N 0.525 120.908 120.400 -0.028 0.000 2.123 538 D HA -0.099 4.477 4.640 -0.107 0.000 0.196 538 D C 1.766 178.039 176.300 -0.044 0.000 0.992 538 D CA 1.045 55.029 54.000 -0.026 0.000 0.833 538 D CB -0.456 40.333 40.800 -0.018 0.000 0.954 538 D HN 0.479 nan 8.370 nan 0.000 0.455 539 L N 0.440 121.625 121.223 -0.064 0.000 2.012 539 L HA -0.143 4.133 4.340 -0.107 0.000 0.210 539 L C 2.065 178.836 176.870 -0.166 0.000 1.073 539 L CA 1.339 56.117 54.840 -0.104 0.000 0.748 539 L CB -0.661 41.332 42.059 -0.109 0.000 0.891 539 L HN -0.015 nan 8.230 nan 0.000 0.431 540 L N -1.182 119.940 121.223 -0.169 0.000 2.017 540 L HA -0.175 4.101 4.340 -0.107 0.000 0.208 540 L C 2.374 179.187 176.870 -0.095 0.000 1.073 540 L CA 1.487 56.199 54.840 -0.212 0.000 0.745 540 L CB -1.027 40.950 42.059 -0.137 0.000 0.894 540 L HN 0.239 nan 8.230 nan 0.000 0.432 541 L N -0.459 120.740 121.223 -0.039 0.000 2.043 541 L HA -0.241 4.035 4.340 -0.107 0.000 0.212 541 L C 2.543 179.427 176.870 0.023 0.000 1.075 541 L CA 1.655 56.501 54.840 0.010 0.000 0.752 541 L CB -0.917 41.147 42.059 0.008 0.000 0.891 541 L HN 0.403 nan 8.230 nan 0.000 0.432 542 E N -1.818 118.374 120.200 -0.013 0.000 2.107 542 E HA -0.180 4.105 4.350 -0.107 0.000 0.191 542 E C 2.201 178.811 176.600 0.016 0.000 0.982 542 E CA 0.774 57.176 56.400 0.003 0.000 0.809 542 E CB -0.049 29.641 29.700 -0.017 0.000 0.756 542 E HN 0.315 nan 8.360 nan 0.000 0.459 543 M N 0.475 120.042 119.600 -0.055 0.000 2.065 543 M HA -0.157 4.259 4.480 -0.107 0.000 0.259 543 M C 2.473 178.918 176.300 0.242 0.000 1.069 543 M CA 1.127 56.415 55.300 -0.021 0.000 1.110 543 M CB -1.032 31.261 32.600 -0.512 0.000 1.328 543 M HN 0.167 nan 8.290 nan 0.000 0.405 544 L N 1.064 122.412 121.223 0.207 0.000 2.012 544 L HA -0.227 4.049 4.340 -0.107 0.000 0.210 544 L C 2.002 179.027 176.870 0.258 0.000 1.073 544 L CA 2.339 57.349 54.840 0.284 0.000 0.748 544 L CB -1.037 41.163 42.059 0.235 0.000 0.891 544 L HN 0.361 nan 8.230 nan 0.000 0.431 545 D N -0.827 119.683 120.400 0.183 0.000 2.182 545 D HA -0.195 4.380 4.640 -0.107 0.000 0.201 545 D C 2.072 178.452 176.300 0.133 0.000 0.986 545 D CA 1.274 55.363 54.000 0.147 0.000 0.847 545 D CB -0.008 40.855 40.800 0.104 0.000 0.942 545 D HN 0.451 nan 8.370 nan 0.000 0.467 546 A N -0.693 122.216 122.820 0.149 0.000 1.969 546 A HA -0.173 4.083 4.320 -0.107 0.000 0.218 546 A C 1.947 179.570 177.584 0.065 0.000 1.169 546 A CA 1.152 53.250 52.037 0.102 0.000 0.635 546 A CB -0.794 18.264 19.000 0.097 0.000 0.810 546 A HN 0.454 nan 8.150 nan 0.000 0.445 547 H N -1.476 117.653 119.070 0.098 0.000 2.555 547 H HA 0.102 4.655 4.556 -0.005 0.000 0.269 547 H C 1.271 176.607 175.328 0.014 0.000 0.988 547 H CA 0.602 56.689 56.048 0.064 0.000 1.178 547 H CB 0.373 30.186 29.762 0.085 0.000 1.373 547 H HN 0.259 nan 8.280 nan 0.000 0.588 548 R N -0.294 120.258 120.500 0.087 0.000 2.373 548 R HA 0.259 4.535 4.340 -0.107 0.000 0.221 548 R C 0.603 176.904 176.300 0.002 0.000 0.893 548 R CA 0.197 56.296 56.100 -0.001 0.000 1.049 548 R CB 0.529 30.797 30.300 -0.054 0.000 1.119 548 R HN 0.111 nan 8.270 nan 0.000 0.535 549 L N 0.000 121.238 121.223 0.025 0.000 2.949 549 L HA 0.000 4.276 4.340 -0.107 0.000 0.249 549 L CA 0.000 54.854 54.840 0.024 0.000 0.813 549 L CB 0.000 42.076 42.059 0.029 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502