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 2i0j_1_C DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSM 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.889 176.870 0.032 0.000 1.165 306 L CA 0.000 54.857 54.840 0.029 0.000 0.813 306 L CB 0.000 42.086 42.059 0.045 0.000 0.961 307 A N 0.435 123.285 122.820 0.050 0.000 1.972 307 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 307 A C 1.890 179.483 177.584 0.014 0.000 1.169 307 A CA 1.822 53.875 52.037 0.026 0.000 0.635 307 A CB -0.658 18.358 19.000 0.027 0.000 0.810 307 A HN 0.500 nan 8.150 nan 0.000 0.446 308 L N 0.457 121.699 121.223 0.032 0.000 2.349 308 L HA -0.164 4.176 4.340 -0.000 0.000 0.220 308 L C 2.480 179.354 176.870 0.006 0.000 1.130 308 L CA 1.483 56.334 54.840 0.018 0.000 0.791 308 L CB -0.505 41.579 42.059 0.041 0.000 0.918 308 L HN 0.634 nan 8.230 nan 0.000 0.444 309 S N -1.477 114.226 115.700 0.005 0.000 2.511 309 S HA 0.185 4.654 4.470 -0.000 0.000 0.214 309 S C 0.729 175.321 174.600 -0.013 0.000 0.997 309 S CA -0.486 57.712 58.200 -0.003 0.000 0.908 309 S CB -0.137 63.063 63.200 0.000 0.000 0.803 309 S HN 0.186 nan 8.310 nan 0.000 0.504 310 L N 3.559 124.773 121.223 -0.015 0.000 2.490 310 L HA 0.203 4.542 4.340 -0.000 0.000 0.274 310 L C 1.040 177.885 176.870 -0.042 0.000 1.201 310 L CA -0.083 54.742 54.840 -0.024 0.000 0.869 310 L CB 0.430 42.475 42.059 -0.023 0.000 1.123 310 L HN 0.351 nan 8.230 nan 0.000 0.484 311 T N -0.067 114.455 114.554 -0.053 0.000 2.899 311 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 311 T C 1.232 175.857 174.700 -0.125 0.000 1.004 311 T CA -0.285 61.762 62.100 -0.088 0.000 1.043 311 T CB 1.671 70.488 68.868 -0.085 0.000 1.013 311 T HN 0.664 nan 8.240 nan 0.000 0.518 312 A N 2.097 124.786 122.820 -0.220 0.000 1.882 312 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 312 A C 2.001 179.481 177.584 -0.174 0.000 1.253 312 A CA 2.365 54.227 52.037 -0.292 0.000 0.664 312 A CB -1.357 17.155 19.000 -0.815 0.000 0.838 312 A HN 0.962 nan 8.150 nan 0.000 0.460 313 D N -0.761 119.538 120.400 -0.169 0.000 2.263 313 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 313 D C 2.070 178.355 176.300 -0.024 0.000 0.971 313 D CA 1.456 55.433 54.000 -0.039 0.000 0.867 313 D CB -0.318 40.479 40.800 -0.004 0.000 0.929 313 D HN 0.742 nan 8.370 nan 0.000 0.492 314 Q N -0.488 119.287 119.800 -0.041 0.000 2.163 314 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 314 Q C 2.028 178.016 176.000 -0.021 0.000 0.954 314 Q CA 0.403 56.192 55.803 -0.024 0.000 0.851 314 Q CB -0.000 28.722 28.738 -0.026 0.000 0.928 314 Q HN 0.119 nan 8.270 nan 0.000 0.459 315 M N 0.511 120.091 119.600 -0.033 0.000 2.067 315 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 315 M C 1.969 178.259 176.300 -0.017 0.000 1.069 315 M CA 1.504 56.786 55.300 -0.029 0.000 1.117 315 M CB -0.353 32.224 32.600 -0.039 0.000 1.334 315 M HN -0.008 nan 8.290 nan 0.000 0.407 316 V N -0.735 119.175 119.914 -0.008 0.000 2.233 316 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 316 V C 2.489 178.591 176.094 0.015 0.000 1.050 316 V CA 2.197 64.501 62.300 0.008 0.000 1.010 316 V CB -1.373 30.466 31.823 0.028 0.000 0.637 316 V HN 0.692 nan 8.190 nan 0.000 0.444 317 S N -0.384 115.325 115.700 0.016 0.000 2.378 317 S HA -0.319 4.151 4.470 -0.000 0.000 0.229 317 S C 2.124 176.737 174.600 0.022 0.000 1.052 317 S CA 2.184 60.397 58.200 0.021 0.000 1.084 317 S CB -0.522 62.687 63.200 0.016 0.000 0.950 317 S HN 0.665 nan 8.310 nan 0.000 0.440 318 A N 1.493 124.319 122.820 0.011 0.000 1.865 318 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 318 A C 2.281 179.875 177.584 0.018 0.000 1.191 318 A CA 1.761 53.803 52.037 0.008 0.000 0.623 318 A CB -1.025 17.969 19.000 -0.010 0.000 0.826 318 A HN 0.588 nan 8.150 nan 0.000 0.444 319 L N -0.734 120.498 121.223 0.014 0.000 2.013 319 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 319 L C 2.650 179.573 176.870 0.089 0.000 1.073 319 L CA 1.420 56.285 54.840 0.042 0.000 0.753 319 L CB -0.646 41.423 42.059 0.017 0.000 0.890 319 L HN 0.406 nan 8.230 nan 0.000 0.432 320 L N -0.625 120.636 121.223 0.064 0.000 2.093 320 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 320 L C 2.075 178.999 176.870 0.090 0.000 1.085 320 L CA 1.267 56.152 54.840 0.075 0.000 0.755 320 L CB -0.561 41.532 42.059 0.057 0.000 0.904 320 L HN 0.252 nan 8.230 nan 0.000 0.435 321 D N 0.261 120.706 120.400 0.076 0.000 2.117 321 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 321 D C 2.203 178.569 176.300 0.110 0.000 0.982 321 D CA 1.320 55.367 54.000 0.078 0.000 0.828 321 D CB -0.064 40.770 40.800 0.055 0.000 0.967 321 D HN 0.273 nan 8.370 nan 0.000 0.464 322 A N 0.733 123.630 122.820 0.128 0.000 2.125 322 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 322 A C 0.812 178.619 177.584 0.372 0.000 1.156 322 A CA 0.606 52.761 52.037 0.197 0.000 0.671 322 A CB -0.257 18.797 19.000 0.091 0.000 0.794 322 A HN 0.026 nan 8.150 nan 0.000 0.459 323 E N 1.337 121.705 120.200 0.280 0.000 2.652 323 E HA 0.047 4.397 4.350 -0.000 0.000 0.255 323 E C -2.036 174.651 176.600 0.145 0.000 0.952 323 E CA -0.837 55.678 56.400 0.192 0.000 0.947 323 E CB 0.187 29.962 29.700 0.125 0.000 0.912 323 E HN 0.436 nan 8.360 nan 0.000 0.489 324 P HA 0.263 nan 4.420 nan 0.000 0.276 324 P C -2.316 174.984 177.300 -0.001 0.000 1.252 324 P CA -1.145 61.993 63.100 0.062 0.000 0.802 324 P CB 0.041 31.755 31.700 0.023 0.000 1.035 325 P HA 0.341 nan 4.420 nan 0.000 0.276 325 P C -0.319 176.918 177.300 -0.106 0.000 1.261 325 P CA -0.338 62.712 63.100 -0.083 0.000 0.800 325 P CB 0.892 32.517 31.700 -0.125 0.000 1.066 326 I N 1.634 122.171 120.570 -0.055 0.000 2.291 326 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 326 I C 0.760 176.840 176.117 -0.061 0.000 1.050 326 I CA -0.584 60.677 61.300 -0.065 0.000 1.245 326 I CB 0.222 38.182 38.000 -0.066 0.000 1.405 326 I HN 0.107 nan 8.210 nan 0.000 0.478 327 L N 5.991 127.175 121.223 -0.065 0.000 2.456 327 L HA 0.326 4.666 4.340 -0.000 0.000 0.257 327 L C -0.533 176.327 176.870 -0.017 0.000 1.162 327 L CA -0.541 54.310 54.840 0.018 0.000 0.808 327 L CB 0.273 42.343 42.059 0.018 0.000 1.136 327 L HN 0.354 nan 8.230 nan 0.000 0.466 328 Y N -0.430 119.858 120.300 -0.019 0.000 2.496 328 Y HA 0.231 4.781 4.550 -0.000 0.000 0.331 328 Y C 0.626 176.516 175.900 -0.016 0.000 1.140 328 Y CA -0.323 57.761 58.100 -0.027 0.000 1.166 328 Y CB 1.871 40.292 38.460 -0.064 0.000 1.249 328 Y HN 0.482 nan 8.280 nan 0.000 0.479 329 S N 1.086 116.851 115.700 0.107 0.000 2.548 329 S HA 0.128 4.598 4.470 -0.000 0.000 0.277 329 S C -0.411 174.204 174.600 0.025 0.000 1.315 329 S CA -0.607 57.658 58.200 0.108 0.000 1.050 329 S CB 0.148 63.473 63.200 0.208 0.000 0.918 329 S HN 0.659 nan 8.310 nan 0.000 0.497 330 E N 3.047 123.295 120.200 0.080 0.000 2.194 330 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 330 E C -1.467 175.217 176.600 0.140 0.000 1.035 330 E CA -0.362 56.060 56.400 0.036 0.000 0.836 330 E CB 0.627 30.364 29.700 0.062 0.000 1.070 330 E HN 0.628 nan 8.360 nan 0.000 0.401 331 Y N 0.339 120.661 120.300 0.036 0.000 2.458 331 Y HA 0.133 4.683 4.550 -0.000 0.000 0.330 331 Y C -1.527 174.386 175.900 0.020 0.000 1.292 331 Y CA -1.550 56.564 58.100 0.024 0.000 1.262 331 Y CB -0.039 38.433 38.460 0.021 0.000 1.324 331 Y HN 0.278 nan 8.280 nan 0.000 0.468 332 D N 6.967 127.505 120.400 0.230 0.000 2.363 332 D HA 0.252 4.891 4.640 -0.000 0.000 0.263 332 D C -1.200 175.259 176.300 0.266 0.000 1.258 332 D CA -1.531 52.558 54.000 0.147 0.000 0.907 332 D CB 1.254 42.111 40.800 0.094 0.000 1.107 332 D HN 0.443 nan 8.370 nan 0.000 0.495 333 P HA -0.163 nan 4.420 nan 0.000 0.213 333 P C 0.095 177.490 177.300 0.159 0.000 1.170 333 P CA 0.719 63.985 63.100 0.277 0.000 0.902 333 P CB -0.519 31.268 31.700 0.145 0.000 0.789 334 T N -0.097 114.514 114.554 0.095 0.000 2.902 334 T HA 0.205 4.555 4.350 -0.000 0.000 0.317 334 T C 1.283 176.012 174.700 0.049 0.000 1.064 334 T CA 1.842 63.977 62.100 0.059 0.000 1.130 334 T CB -0.153 68.739 68.868 0.041 0.000 1.073 334 T HN 0.651 nan 8.240 nan 0.000 0.524 335 R N 0.554 121.071 120.500 0.030 0.000 2.716 335 R HA -0.112 4.228 4.340 -0.000 0.000 0.080 335 R C -2.151 174.152 176.300 0.005 0.000 0.891 335 R CA 1.323 57.432 56.100 0.015 0.000 1.590 335 R CB -3.348 26.960 30.300 0.014 0.000 0.586 335 R HN 0.908 nan 8.270 nan 0.000 0.680 336 P HA 0.822 nan 4.420 nan 0.000 0.345 336 P C 0.473 177.733 177.300 -0.065 0.000 0.841 336 P CA 1.869 64.953 63.100 -0.027 0.000 0.671 336 P CB -0.152 31.530 31.700 -0.030 0.000 1.264 337 F N -1.396 118.505 119.950 -0.081 0.000 2.789 337 F HA 0.339 4.866 4.527 -0.000 0.000 0.320 337 F C 1.316 177.048 175.800 -0.114 0.000 1.079 337 F CA 0.639 58.561 58.000 -0.131 0.000 1.205 337 F CB -1.049 37.891 39.000 -0.100 0.000 1.046 337 F HN 0.422 nan 8.300 nan 0.000 0.586 338 S N 1.217 116.872 115.700 -0.076 0.000 3.308 338 S HA -0.213 4.257 4.470 -0.000 0.000 0.199 338 S C 0.703 175.265 174.600 -0.065 0.000 0.439 338 S CA 1.235 59.400 58.200 -0.059 0.000 1.361 338 S CB -2.059 61.113 63.200 -0.046 0.000 0.698 338 S HN 1.626 nan 8.310 nan 0.000 0.278 339 E N 0.030 120.187 120.200 -0.072 0.000 3.540 339 E HA -0.367 3.983 4.350 -0.000 0.000 0.294 339 E C 0.823 177.375 176.600 -0.080 0.000 0.793 339 E CA 1.876 58.234 56.400 -0.070 0.000 0.971 339 E CB -1.941 27.728 29.700 -0.052 0.000 1.493 339 E HN 2.059 nan 8.360 nan 0.000 0.464 340 A N 0.622 123.387 122.820 -0.092 0.000 1.750 340 A HA -0.120 4.200 4.320 -0.000 0.000 0.239 340 A C 0.677 178.214 177.584 -0.079 0.000 1.168 340 A CA 1.873 53.854 52.037 -0.093 0.000 0.801 340 A CB -1.725 17.182 19.000 -0.156 0.000 1.081 340 A HN 1.277 nan 8.150 nan 0.000 0.324 341 S N -1.012 114.655 115.700 -0.055 0.000 4.573 341 S HA -0.233 4.237 4.470 -0.000 0.000 0.281 341 S C 0.966 175.536 174.600 -0.050 0.000 0.666 341 S CA 0.893 59.067 58.200 -0.042 0.000 1.245 341 S CB -0.445 62.739 63.200 -0.027 0.000 2.270 341 S HN 1.100 nan 8.310 nan 0.000 0.329 342 M N 6.110 125.679 119.600 -0.051 0.000 2.065 342 M HA -0.063 4.417 4.480 -0.000 0.000 0.259 342 M C 1.826 178.097 176.300 -0.048 0.000 1.069 342 M CA 2.228 57.492 55.300 -0.061 0.000 1.110 342 M CB -0.384 32.188 32.600 -0.047 0.000 1.328 342 M HN 0.821 nan 8.290 nan 0.000 0.405 343 M N -0.395 119.199 119.600 -0.011 0.000 2.108 343 M HA -0.064 4.416 4.480 -0.000 0.000 0.261 343 M C 2.269 178.568 176.300 -0.002 0.000 1.066 343 M CA 1.759 57.066 55.300 0.011 0.000 1.107 343 M CB -2.339 30.278 32.600 0.028 0.000 1.356 343 M HN 0.477 nan 8.290 nan 0.000 0.406 344 G N 0.546 109.341 108.800 -0.009 0.000 2.553 344 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 344 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 344 G C 1.689 176.592 174.900 0.005 0.000 1.195 344 G CA 0.892 45.991 45.100 -0.002 0.000 0.779 344 G HN 0.416 nan 8.290 nan 0.000 0.577 345 L N -0.093 121.124 121.223 -0.009 0.000 2.017 345 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 345 L C 3.025 179.888 176.870 -0.012 0.000 1.073 345 L CA 0.720 55.566 54.840 0.010 0.000 0.745 345 L CB -0.441 41.612 42.059 -0.010 0.000 0.894 345 L HN 0.226 nan 8.230 nan 0.000 0.432 346 L N -1.061 120.118 121.223 -0.074 0.000 2.027 346 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 346 L C 2.629 179.507 176.870 0.014 0.000 1.074 346 L CA 1.504 56.283 54.840 -0.102 0.000 0.745 346 L CB -0.943 41.005 42.059 -0.185 0.000 0.898 346 L HN 0.254 nan 8.230 nan 0.000 0.433 347 T N -0.579 113.994 114.554 0.032 0.000 2.674 347 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 347 T C 1.814 176.545 174.700 0.052 0.000 1.039 347 T CA 1.515 63.650 62.100 0.058 0.000 1.150 347 T CB -0.339 68.555 68.868 0.043 0.000 0.864 347 T HN 0.316 nan 8.240 nan 0.000 0.427 348 N N 0.833 119.559 118.700 0.043 0.000 2.149 348 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 348 N C 1.946 177.495 175.510 0.065 0.000 1.019 348 N CA 1.014 54.093 53.050 0.049 0.000 0.857 348 N CB -0.213 38.306 38.487 0.053 0.000 0.997 348 N HN 0.216 nan 8.380 nan 0.000 0.426 349 L N 1.389 122.655 121.223 0.072 0.000 2.017 349 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 349 L C 2.328 179.262 176.870 0.106 0.000 1.073 349 L CA 1.887 56.781 54.840 0.090 0.000 0.745 349 L CB -0.978 41.136 42.059 0.092 0.000 0.894 349 L HN 0.108 nan 8.230 nan 0.000 0.432 350 A N -0.861 122.029 122.820 0.118 0.000 1.940 350 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 350 A C 1.978 179.620 177.584 0.097 0.000 1.176 350 A CA 1.901 54.028 52.037 0.150 0.000 0.631 350 A CB -0.826 18.299 19.000 0.209 0.000 0.814 350 A HN 0.552 nan 8.150 nan 0.000 0.446 351 D N -0.502 119.931 120.400 0.055 0.000 2.097 351 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 351 D C 2.178 178.506 176.300 0.046 0.000 0.984 351 D CA 1.111 55.120 54.000 0.016 0.000 0.826 351 D CB -0.336 40.468 40.800 0.006 0.000 0.973 351 D HN 0.416 nan 8.370 nan 0.000 0.460 352 R N 0.489 121.037 120.500 0.080 0.000 2.148 352 R HA -0.044 4.296 4.340 -0.000 0.000 0.227 352 R C 2.094 178.516 176.300 0.203 0.000 1.103 352 R CA 0.724 56.898 56.100 0.122 0.000 0.983 352 R CB 0.013 30.391 30.300 0.130 0.000 0.874 352 R HN 0.322 nan 8.270 nan 0.000 0.451 353 E N 0.321 120.622 120.200 0.169 0.000 2.112 353 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 353 E C 1.795 178.502 176.600 0.177 0.000 0.979 353 E CA 0.437 56.949 56.400 0.188 0.000 0.814 353 E CB 0.051 29.831 29.700 0.132 0.000 0.762 353 E HN 0.059 nan 8.360 nan 0.000 0.460 354 L N 0.713 122.009 121.223 0.122 0.000 2.051 354 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 354 L C 2.211 179.127 176.870 0.077 0.000 1.076 354 L CA 1.439 56.330 54.840 0.084 0.000 0.758 354 L CB -0.498 41.555 42.059 -0.010 0.000 0.890 354 L HN -0.003 nan 8.230 nan 0.000 0.433 355 V N -0.863 119.078 119.914 0.044 0.000 2.233 355 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 355 V C 2.484 178.566 176.094 -0.020 0.000 1.050 355 V CA 2.069 64.352 62.300 -0.029 0.000 1.010 355 V CB -0.952 30.794 31.823 -0.129 0.000 0.637 355 V HN 0.538 nan 8.190 nan 0.000 0.444 356 H N -1.028 118.089 119.070 0.078 0.000 2.489 356 H HA -0.118 4.438 4.556 -0.000 0.000 0.293 356 H C 2.176 177.585 175.328 0.135 0.000 1.066 356 H CA 1.834 57.940 56.048 0.096 0.000 1.305 356 H CB -0.102 29.705 29.762 0.076 0.000 1.386 356 H HN 0.408 nan 8.280 nan 0.000 0.551 357 M N 0.400 120.137 119.600 0.228 0.000 2.132 357 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 357 M C 1.996 178.491 176.300 0.326 0.000 1.065 357 M CA 1.260 56.706 55.300 0.243 0.000 1.122 357 M CB 0.028 32.738 32.600 0.184 0.000 1.365 357 M HN 0.103 nan 8.290 nan 0.000 0.411 358 I N 0.832 121.525 120.570 0.204 0.000 2.142 358 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 358 I C 1.901 178.109 176.117 0.151 0.000 1.078 358 I CA 1.235 62.631 61.300 0.161 0.000 1.343 358 I CB -0.934 37.132 38.000 0.109 0.000 1.046 358 I HN 0.380 nan 8.210 nan 0.000 0.405 359 N N 0.202 118.989 118.700 0.144 0.000 2.205 359 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 359 N C 1.475 177.079 175.510 0.157 0.000 1.015 359 N CA 1.539 54.666 53.050 0.129 0.000 0.862 359 N CB -0.494 38.065 38.487 0.120 0.000 0.986 359 N HN 0.549 nan 8.380 nan 0.000 0.429 360 W N 2.081 123.397 121.300 0.026 0.000 2.380 360 W HA -0.018 4.642 4.660 -0.000 0.000 0.317 360 W C 2.452 178.932 176.519 -0.065 0.000 1.196 360 W CA 2.120 59.463 57.345 -0.003 0.000 1.307 360 W CB -0.698 28.761 29.460 -0.002 0.000 1.157 360 W HN 0.058 nan 8.180 nan 0.000 0.483 361 A N 1.064 123.705 122.820 -0.299 0.000 1.903 361 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 361 A C 1.948 179.195 177.584 -0.561 0.000 1.191 361 A CA 2.589 54.089 52.037 -0.895 0.000 0.638 361 A CB -1.039 17.548 19.000 -0.688 0.000 0.823 361 A HN 0.463 nan 8.150 nan 0.000 0.451 362 K N -0.851 119.487 120.400 -0.104 0.000 2.281 362 K HA -0.122 4.197 4.320 -0.000 0.000 0.203 362 K C 1.695 178.294 176.600 -0.002 0.000 1.046 362 K CA 1.302 57.651 56.287 0.103 0.000 0.938 362 K CB -0.115 32.446 32.500 0.102 0.000 0.737 362 K HN 0.489 nan 8.250 nan 0.000 0.458 363 R N 0.380 120.792 120.500 -0.148 0.000 2.334 363 R HA 0.111 4.451 4.340 -0.000 0.000 0.216 363 R C -0.064 176.103 176.300 -0.220 0.000 0.905 363 R CA -0.001 56.019 56.100 -0.132 0.000 1.064 363 R CB 0.405 30.655 30.300 -0.083 0.000 1.046 363 R HN -0.087 nan 8.270 nan 0.000 0.508 364 V N 4.491 124.173 119.914 -0.386 0.000 2.415 364 V HA 0.106 4.226 4.120 -0.000 0.000 0.267 364 V C -2.081 173.938 176.094 -0.124 0.000 1.042 364 V CA -1.623 60.446 62.300 -0.384 0.000 1.000 364 V CB 0.630 32.058 31.823 -0.659 0.000 1.015 364 V HN -0.039 nan 8.190 nan 0.000 0.478 365 P HA 0.094 nan 4.420 nan 0.000 0.255 365 P C 1.027 178.344 177.300 0.028 0.000 1.161 365 P CA 1.707 64.798 63.100 -0.015 0.000 0.768 365 P CB 0.187 31.871 31.700 -0.027 0.000 0.746 366 G N 2.636 111.497 108.800 0.100 0.000 2.213 366 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.226 366 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.226 366 G C 0.755 175.824 174.900 0.281 0.000 0.992 366 G CA 0.077 45.313 45.100 0.227 0.000 0.632 366 G HN 0.472 nan 8.290 nan 0.000 0.511 367 F N 2.383 122.345 119.950 0.021 0.000 2.060 367 F HA 0.022 4.549 4.527 -0.000 0.000 0.295 367 F C 2.819 178.629 175.800 0.018 0.000 1.120 367 F CA 2.953 60.954 58.000 0.001 0.000 1.205 367 F CB -0.542 38.398 39.000 -0.100 0.000 0.986 367 F HN 0.431 nan 8.300 nan 0.000 0.470 368 V N -1.782 118.124 119.914 -0.014 0.000 2.688 368 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 368 V C 1.481 177.487 176.094 -0.146 0.000 1.084 368 V CA 2.084 64.320 62.300 -0.106 0.000 1.103 368 V CB -1.144 30.674 31.823 -0.008 0.000 0.688 368 V HN 0.268 nan 8.190 nan 0.000 0.480 369 D N 0.576 120.910 120.400 -0.110 0.000 2.378 369 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 369 D C 0.784 176.938 176.300 -0.243 0.000 1.012 369 D CA 0.531 54.420 54.000 -0.184 0.000 0.905 369 D CB -0.006 40.636 40.800 -0.263 0.000 0.895 369 D HN 0.471 nan 8.370 nan 0.000 0.532 370 L N 0.298 121.380 121.223 -0.233 0.000 2.431 370 L HA 0.226 4.566 4.340 -0.000 0.000 0.260 370 L C 1.147 177.883 176.870 -0.224 0.000 1.098 370 L CA -0.795 53.907 54.840 -0.229 0.000 0.800 370 L CB 0.937 42.843 42.059 -0.254 0.000 1.210 370 L HN -0.112 nan 8.230 nan 0.000 0.465 371 T N -1.963 112.479 114.554 -0.186 0.000 2.860 371 T HA 0.116 4.466 4.350 -0.000 0.000 0.299 371 T C 1.154 175.785 174.700 -0.116 0.000 1.045 371 T CA -0.553 61.468 62.100 -0.132 0.000 1.071 371 T CB 0.934 69.742 68.868 -0.100 0.000 0.985 371 T HN 0.540 nan 8.240 nan 0.000 0.537 372 L N 0.634 121.819 121.223 -0.063 0.000 2.012 372 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 372 L C 2.866 179.741 176.870 0.008 0.000 1.073 372 L CA 1.963 56.783 54.840 -0.032 0.000 0.748 372 L CB -0.654 41.405 42.059 -0.000 0.000 0.891 372 L HN 0.942 nan 8.230 nan 0.000 0.431 373 H N -0.242 118.812 119.070 -0.028 0.000 2.387 373 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 373 H C 1.511 176.878 175.328 0.065 0.000 1.099 373 H CA 2.226 58.283 56.048 0.015 0.000 1.315 373 H CB 0.096 29.847 29.762 -0.017 0.000 1.380 373 H HN 0.420 nan 8.280 nan 0.000 0.513 374 D N 0.261 120.595 120.400 -0.110 0.000 2.183 374 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 374 D C 2.498 178.847 176.300 0.081 0.000 0.969 374 D CA 0.747 54.711 54.000 -0.060 0.000 0.842 374 D CB -0.128 40.541 40.800 -0.217 0.000 0.957 374 D HN 0.524 nan 8.370 nan 0.000 0.484 375 Q N -0.104 119.659 119.800 -0.062 0.000 2.079 375 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 375 Q C 2.166 178.304 176.000 0.230 0.000 0.974 375 Q CA 0.744 56.527 55.803 -0.034 0.000 0.840 375 Q CB 0.109 28.689 28.738 -0.262 0.000 0.898 375 Q HN 0.155 nan 8.270 nan 0.000 0.430 376 V N 0.597 120.578 119.914 0.110 0.000 2.515 376 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 376 V C 2.254 178.419 176.094 0.119 0.000 1.058 376 V CA 1.806 64.173 62.300 0.110 0.000 1.064 376 V CB -0.628 31.227 31.823 0.052 0.000 0.675 376 V HN 0.521 nan 8.190 nan 0.000 0.461 377 H N -0.331 118.733 119.070 -0.009 0.000 2.428 377 H HA 0.010 4.566 4.556 -0.000 0.000 0.296 377 H C 2.118 177.508 175.328 0.104 0.000 1.062 377 H CA 1.313 57.380 56.048 0.032 0.000 1.350 377 H CB 0.148 29.911 29.762 0.002 0.000 1.403 377 H HN 0.354 nan 8.280 nan 0.000 0.533 378 L N 0.149 121.544 121.223 0.286 0.000 2.072 378 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 378 L C 2.836 179.799 176.870 0.155 0.000 1.079 378 L CA 0.608 55.582 54.840 0.223 0.000 0.752 378 L CB -0.286 42.016 42.059 0.406 0.000 0.906 378 L HN 0.226 nan 8.230 nan 0.000 0.436 379 L N -0.259 121.096 121.223 0.220 0.000 2.027 379 L HA -0.229 4.110 4.340 -0.000 0.000 0.206 379 L C 2.626 179.634 176.870 0.230 0.000 1.074 379 L CA 1.467 56.434 54.840 0.211 0.000 0.745 379 L CB -0.510 41.681 42.059 0.219 0.000 0.898 379 L HN 0.359 nan 8.230 nan 0.000 0.433 380 E N -0.396 119.900 120.200 0.160 0.000 2.130 380 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 380 E C 2.190 178.925 176.600 0.224 0.000 0.998 380 E CA 1.646 58.161 56.400 0.192 0.000 0.806 380 E CB -0.013 29.725 29.700 0.063 0.000 0.738 380 E HN 0.287 nan 8.360 nan 0.000 0.459 381 S N -1.296 114.408 115.700 0.008 0.000 2.461 381 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 381 S C 1.318 175.891 174.600 -0.046 0.000 1.005 381 S CA 0.719 58.874 58.200 -0.075 0.000 0.942 381 S CB 0.150 63.200 63.200 -0.250 0.000 0.776 381 S HN 0.416 nan 8.310 nan 0.000 0.514 382 A N 0.616 123.450 122.820 0.024 0.000 2.603 382 A HA 0.304 4.624 4.320 -0.000 0.000 0.277 382 A C 1.364 178.942 177.584 -0.010 0.000 1.158 382 A CA -0.237 51.784 52.037 -0.027 0.000 0.962 382 A CB -0.482 18.530 19.000 0.020 0.000 1.189 382 A HN 0.805 nan 8.150 nan 0.000 0.552 383 W N -0.926 120.382 121.300 0.014 0.000 2.358 383 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 383 W C 0.997 177.523 176.519 0.012 0.000 1.208 383 W CA 1.157 58.515 57.345 0.022 0.000 1.274 383 W CB -0.940 28.538 29.460 0.031 0.000 1.138 383 W HN 0.286 nan 8.180 nan 0.000 0.515 384 L N 1.854 122.339 121.223 -1.230 0.000 2.109 384 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 384 L C 2.587 179.198 176.870 -0.432 0.000 1.086 384 L CA 1.957 56.162 54.840 -1.059 0.000 0.760 384 L CB -0.956 40.230 42.059 -1.455 0.000 0.910 384 L HN -0.026 nan 8.230 nan 0.000 0.437 385 E N -0.408 119.586 120.200 -0.344 0.000 2.051 385 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 385 E C 2.265 178.799 176.600 -0.111 0.000 0.991 385 E CA 1.716 58.009 56.400 -0.178 0.000 0.799 385 E CB -0.213 29.410 29.700 -0.128 0.000 0.748 385 E HN 0.530 nan 8.360 nan 0.000 0.449 386 I N 1.061 121.573 120.570 -0.097 0.000 2.226 386 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 386 I C 2.415 178.487 176.117 -0.075 0.000 1.100 386 I CA 0.929 62.173 61.300 -0.093 0.000 1.374 386 I CB -0.202 37.746 38.000 -0.085 0.000 1.057 386 I HN 0.130 nan 8.210 nan 0.000 0.413 387 L N -0.241 120.965 121.223 -0.029 0.000 2.046 387 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 387 L C 2.671 179.540 176.870 -0.002 0.000 1.077 387 L CA 1.502 56.354 54.840 0.021 0.000 0.747 387 L CB -0.375 41.749 42.059 0.108 0.000 0.896 387 L HN 0.294 nan 8.230 nan 0.000 0.432 388 M N -0.719 118.855 119.600 -0.044 0.000 2.099 388 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 388 M C 2.378 178.675 176.300 -0.005 0.000 1.067 388 M CA 1.792 57.058 55.300 -0.057 0.000 1.124 388 M CB -0.368 32.177 32.600 -0.092 0.000 1.353 388 M HN 0.201 nan 8.290 nan 0.000 0.410 389 I N 0.427 121.028 120.570 0.052 0.000 2.454 389 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 389 I C 2.146 178.489 176.117 0.378 0.000 1.156 389 I CA 1.405 62.833 61.300 0.212 0.000 1.433 389 I CB -0.276 37.841 38.000 0.195 0.000 1.082 389 I HN 0.255 nan 8.210 nan 0.000 0.432 390 G N 0.747 109.688 108.800 0.236 0.000 2.404 390 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 390 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 390 G C 1.470 176.460 174.900 0.150 0.000 1.174 390 G CA 0.852 46.116 45.100 0.273 0.000 0.780 390 G HN 0.375 nan 8.290 nan 0.000 0.537 391 L N 1.050 122.285 121.223 0.020 0.000 1.943 391 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 391 L C 2.892 179.693 176.870 -0.115 0.000 1.074 391 L CA 1.746 56.510 54.840 -0.127 0.000 0.759 391 L CB -1.007 40.884 42.059 -0.280 0.000 0.888 391 L HN 0.076 nan 8.230 nan 0.000 0.433 392 V N 0.011 119.863 119.914 -0.103 0.000 2.418 392 V HA -0.382 3.738 4.120 -0.000 0.000 0.258 392 V C 2.197 178.313 176.094 0.037 0.000 1.088 392 V CA 2.431 64.662 62.300 -0.114 0.000 1.091 392 V CB -0.998 30.711 31.823 -0.191 0.000 0.669 392 V HN 0.794 nan 8.190 nan 0.000 0.461 393 W N 1.918 123.184 121.300 -0.055 0.000 2.441 393 W HA -0.144 4.516 4.660 -0.000 0.000 0.302 393 W C 2.532 178.923 176.519 -0.212 0.000 1.191 393 W CA 1.536 58.782 57.345 -0.165 0.000 1.327 393 W CB -0.116 28.926 29.460 -0.697 0.000 1.128 393 W HN 0.311 nan 8.180 nan 0.000 0.522 394 R N 0.145 120.456 120.500 -0.315 0.000 2.307 394 R HA 0.090 4.430 4.340 -0.000 0.000 0.199 394 R C 1.326 177.488 176.300 -0.231 0.000 1.000 394 R CA 1.052 56.926 56.100 -0.377 0.000 1.023 394 R CB -0.618 29.579 30.300 -0.172 0.000 0.908 394 R HN -0.121 nan 8.270 nan 0.000 0.473 395 S N 0.645 116.221 115.700 -0.205 0.000 2.660 395 S HA 0.228 4.698 4.470 -0.000 0.000 0.227 395 S C 1.313 175.836 174.600 -0.129 0.000 0.948 395 S CA -0.178 57.952 58.200 -0.117 0.000 0.948 395 S CB 0.138 63.220 63.200 -0.197 0.000 0.779 395 S HN 0.269 nan 8.310 nan 0.000 0.487 396 M N 0.864 120.314 119.600 -0.250 0.000 2.200 396 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 396 M C 0.881 177.015 176.300 -0.277 0.000 1.066 396 M CA 1.385 56.525 55.300 -0.267 0.000 1.127 396 M CB -0.258 32.094 32.600 -0.413 0.000 1.379 396 M HN 0.256 nan 8.290 nan 0.000 0.420 397 E N -0.192 119.769 120.200 -0.398 0.000 2.311 397 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 397 E C -0.450 175.635 176.600 -0.858 0.000 1.115 397 E CA 0.048 56.120 56.400 -0.546 0.000 1.140 397 E CB 0.078 29.433 29.700 -0.576 0.000 1.204 397 E HN 0.433 nan 8.360 nan 0.000 0.446 398 H N 0.359 119.353 119.070 -0.126 0.000 2.712 398 H HA 0.146 4.702 4.556 -0.000 0.000 0.226 398 H C -2.527 172.755 175.328 -0.077 0.000 1.422 398 H CA -1.922 54.071 56.048 -0.092 0.000 1.270 398 H CB 0.188 29.892 29.762 -0.096 0.000 1.891 398 H HN 0.142 nan 8.280 nan 0.000 0.518 399 P HA -0.076 nan 4.420 nan 0.000 0.261 399 P C 1.251 178.557 177.300 0.009 0.000 1.165 399 P CA 1.750 64.836 63.100 -0.023 0.000 0.759 399 P CB 0.737 32.414 31.700 -0.039 0.000 0.772 400 G N 2.166 110.972 108.800 0.010 0.000 2.199 400 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 400 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 400 G C 0.035 174.969 174.900 0.058 0.000 0.982 400 G CA 0.231 45.349 45.100 0.030 0.000 0.632 400 G HN 0.613 nan 8.290 nan 0.000 0.529 401 K N -0.668 119.762 120.400 0.051 0.000 2.444 401 K HA 0.772 5.091 4.320 -0.000 0.000 0.252 401 K C -0.699 175.889 176.600 -0.021 0.000 0.993 401 K CA -0.951 55.374 56.287 0.062 0.000 0.847 401 K CB 2.049 34.586 32.500 0.061 0.000 1.340 401 K HN 0.062 nan 8.250 nan 0.000 0.446 402 L N 2.843 124.029 121.223 -0.061 0.000 2.318 402 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 402 L C -0.564 176.124 176.870 -0.303 0.000 1.008 402 L CA -0.843 53.801 54.840 -0.326 0.000 0.846 402 L CB 1.178 42.820 42.059 -0.695 0.000 1.220 402 L HN 0.368 nan 8.230 nan 0.000 0.423 403 L N 3.560 124.607 121.223 -0.294 0.000 2.376 403 L HA 0.153 4.492 4.340 -0.000 0.000 0.250 403 L C 0.791 177.540 176.870 -0.202 0.000 1.335 403 L CA 0.608 55.303 54.840 -0.242 0.000 1.214 403 L CB -0.594 41.287 42.059 -0.297 0.000 1.395 403 L HN 0.391 nan 8.230 nan 0.000 0.424 404 F N 1.727 121.613 119.950 -0.106 0.000 2.091 404 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 404 F C 1.578 177.321 175.800 -0.095 0.000 1.103 404 F CA 1.440 59.392 58.000 -0.080 0.000 1.228 404 F CB -0.331 38.648 39.000 -0.035 0.000 0.984 404 F HN 0.523 nan 8.300 nan 0.000 0.477 405 A N -1.912 120.952 122.820 0.073 0.000 2.569 405 A HA 0.551 4.871 4.320 -0.000 0.000 0.290 405 A C -2.090 175.370 177.584 -0.207 0.000 1.136 405 A CA -1.108 50.865 52.037 -0.107 0.000 0.710 405 A CB 0.525 19.479 19.000 -0.077 0.000 1.303 405 A HN -0.148 nan 8.150 nan 0.000 0.413 406 P HA -0.065 nan 4.420 nan 0.000 0.223 406 P C 0.510 177.721 177.300 -0.149 0.000 1.151 406 P CA 1.381 64.281 63.100 -0.333 0.000 0.787 406 P CB 0.156 31.545 31.700 -0.519 0.000 0.788 407 N N -0.706 117.933 118.700 -0.102 0.000 2.282 407 N HA 0.119 4.859 4.740 -0.000 0.000 0.240 407 N C -0.328 175.262 175.510 0.133 0.000 1.182 407 N CA -0.089 53.004 53.050 0.072 0.000 0.874 407 N CB 0.232 38.810 38.487 0.152 0.000 1.126 407 N HN 0.043 nan 8.380 nan 0.000 0.516 408 L N 0.838 122.113 121.223 0.088 0.000 2.392 408 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 408 L C -1.830 175.130 176.870 0.151 0.000 1.498 408 L CA -0.443 54.491 54.840 0.156 0.000 0.820 408 L CB 1.007 43.178 42.059 0.188 0.000 0.990 408 L HN 0.105 nan 8.230 nan 0.000 0.520 409 L N 3.269 124.547 121.223 0.091 0.000 2.264 409 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 409 L C -1.180 175.772 176.870 0.138 0.000 1.039 409 L CA -0.010 54.862 54.840 0.054 0.000 0.829 409 L CB 0.625 42.642 42.059 -0.071 0.000 1.211 409 L HN 0.404 nan 8.230 nan 0.000 0.427 410 L N 3.379 124.766 121.223 0.274 0.000 2.334 410 L HA 0.624 4.964 4.340 -0.000 0.000 0.270 410 L C -0.712 176.358 176.870 0.333 0.000 1.018 410 L CA -1.015 54.019 54.840 0.324 0.000 0.811 410 L CB 1.754 44.137 42.059 0.540 0.000 1.271 410 L HN 0.599 nan 8.230 nan 0.000 0.443 411 D N -0.962 119.571 120.400 0.222 0.000 2.350 411 D HA 0.262 4.902 4.640 -0.000 0.000 0.238 411 D C 0.738 177.078 176.300 0.065 0.000 0.989 411 D CA -0.940 53.162 54.000 0.170 0.000 0.921 411 D CB 1.273 42.116 40.800 0.072 0.000 1.297 411 D HN 0.424 nan 8.370 nan 0.000 0.490 412 R N 0.537 121.089 120.500 0.087 0.000 2.165 412 R HA -0.312 4.028 4.340 -0.000 0.000 0.254 412 R C 1.213 177.384 176.300 -0.215 0.000 1.153 412 R CA 1.927 58.007 56.100 -0.033 0.000 0.971 412 R CB -0.314 30.003 30.300 0.028 0.000 0.878 412 R HN 0.498 nan 8.270 nan 0.000 0.449 413 N N 0.608 119.228 118.700 -0.133 0.000 2.039 413 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 413 N C 1.658 177.046 175.510 -0.203 0.000 1.044 413 N CA 1.697 54.665 53.050 -0.136 0.000 0.847 413 N CB -0.366 38.076 38.487 -0.075 0.000 1.030 413 N HN 0.413 nan 8.380 nan 0.000 0.422 414 Q N -0.460 119.223 119.800 -0.194 0.000 2.449 414 Q HA -0.069 4.271 4.340 -0.000 0.000 0.214 414 Q C 1.760 177.542 176.000 -0.362 0.000 0.986 414 Q CA 1.147 56.830 55.803 -0.200 0.000 0.893 414 Q CB -0.260 28.416 28.738 -0.103 0.000 0.940 414 Q HN 0.406 nan 8.270 nan 0.000 0.477 415 G N 0.935 109.324 108.800 -0.686 0.000 2.511 415 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 415 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 415 G C 1.065 175.717 174.900 -0.413 0.000 1.133 415 G CA 0.023 44.544 45.100 -0.965 0.000 0.792 415 G HN 0.229 nan 8.290 nan 0.000 0.539 416 K N 1.036 121.268 120.400 -0.279 0.000 2.439 416 K HA 0.038 4.358 4.320 -0.000 0.000 0.197 416 K C 2.485 179.022 176.600 -0.105 0.000 1.041 416 K CA 0.715 56.913 56.287 -0.148 0.000 0.970 416 K CB 0.044 32.477 32.500 -0.112 0.000 0.773 416 K HN 0.261 nan 8.250 nan 0.000 0.479 417 S N 0.664 116.290 115.700 -0.124 0.000 2.400 417 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 417 S C 0.725 175.297 174.600 -0.045 0.000 1.025 417 S CA 0.621 58.772 58.200 -0.082 0.000 0.993 417 S CB 0.087 63.233 63.200 -0.091 0.000 0.808 417 S HN 0.032 nan 8.310 nan 0.000 0.478 418 V N 1.380 121.275 119.914 -0.031 0.000 2.680 418 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 418 V C -0.237 175.895 176.094 0.063 0.000 1.052 418 V CA -1.091 61.227 62.300 0.030 0.000 0.908 418 V CB 1.775 33.647 31.823 0.082 0.000 1.001 418 V HN 0.321 nan 8.190 nan 0.000 0.431 419 E N 2.081 122.333 120.200 0.086 0.000 2.351 419 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 419 E C 1.117 177.833 176.600 0.194 0.000 1.031 419 E CA 1.074 57.531 56.400 0.096 0.000 0.911 419 E CB 0.430 30.167 29.700 0.062 0.000 0.986 419 E HN 1.058 nan 8.360 nan 0.000 0.446 420 G N 4.136 113.004 108.800 0.113 0.000 2.213 420 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.236 420 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.236 420 G C 0.717 175.551 174.900 -0.110 0.000 0.991 420 G CA 0.385 45.544 45.100 0.098 0.000 0.629 420 G HN 0.619 nan 8.290 nan 0.000 0.517 421 M N 0.896 120.446 119.600 -0.084 0.000 2.514 421 M HA 0.203 4.683 4.480 -0.000 0.000 0.258 421 M C 2.291 178.622 176.300 0.053 0.000 1.119 421 M CA 1.477 56.718 55.300 -0.097 0.000 1.111 421 M CB 0.123 32.730 32.600 0.011 0.000 1.390 421 M HN 0.174 nan 8.290 nan 0.000 0.475 422 V N 0.232 120.141 119.914 -0.008 0.000 2.453 422 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 422 V C 1.868 178.008 176.094 0.076 0.000 1.048 422 V CA 1.509 63.813 62.300 0.006 0.000 1.049 422 V CB -0.965 30.828 31.823 -0.050 0.000 0.672 422 V HN 0.391 nan 8.190 nan 0.000 0.457 423 E N 0.708 120.931 120.200 0.038 0.000 2.031 423 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 423 E C 2.170 178.799 176.600 0.049 0.000 0.994 423 E CA 1.249 57.670 56.400 0.035 0.000 0.800 423 E CB -0.469 29.242 29.700 0.019 0.000 0.752 423 E HN 0.378 nan 8.360 nan 0.000 0.447 424 I N 0.274 120.864 120.570 0.034 0.000 2.069 424 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 424 I C 2.206 178.359 176.117 0.061 0.000 1.053 424 I CA 1.421 62.730 61.300 0.016 0.000 1.311 424 I CB -1.176 36.808 38.000 -0.027 0.000 1.030 424 I HN 0.076 nan 8.210 nan 0.000 0.398 425 F N 1.687 121.620 119.950 -0.029 0.000 2.085 425 F HA -0.324 4.203 4.527 -0.000 0.000 0.299 425 F C 2.435 178.218 175.800 -0.028 0.000 1.096 425 F CA 2.194 60.191 58.000 -0.005 0.000 1.227 425 F CB -0.333 38.676 39.000 0.016 0.000 0.983 425 F HN 0.211 nan 8.300 nan 0.000 0.482 426 D N -0.526 119.983 120.400 0.181 0.000 2.178 426 D HA -0.169 4.470 4.640 -0.000 0.000 0.202 426 D C 2.345 178.653 176.300 0.013 0.000 0.974 426 D CA 1.271 55.320 54.000 0.082 0.000 0.841 426 D CB -0.279 40.554 40.800 0.055 0.000 0.953 426 D HN 0.327 nan 8.370 nan 0.000 0.478 427 M N -0.078 119.522 119.600 -0.001 0.000 2.099 427 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 427 M C 2.391 178.643 176.300 -0.079 0.000 1.067 427 M CA 0.972 56.251 55.300 -0.035 0.000 1.124 427 M CB -0.351 32.241 32.600 -0.014 0.000 1.353 427 M HN -0.011 nan 8.290 nan 0.000 0.410 428 L N 0.321 121.476 121.223 -0.114 0.000 2.012 428 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 428 L C 2.478 179.235 176.870 -0.188 0.000 1.073 428 L CA 1.226 55.951 54.840 -0.191 0.000 0.748 428 L CB -0.703 41.177 42.059 -0.298 0.000 0.891 428 L HN 0.305 nan 8.230 nan 0.000 0.431 429 L N -0.472 120.670 121.223 -0.136 0.000 1.989 429 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 429 L C 2.921 179.736 176.870 -0.093 0.000 1.071 429 L CA 1.346 56.128 54.840 -0.097 0.000 0.749 429 L CB -0.767 41.282 42.059 -0.018 0.000 0.890 429 L HN 0.278 nan 8.230 nan 0.000 0.431 430 A N -0.503 122.274 122.820 -0.072 0.000 1.903 430 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 430 A C 2.340 179.868 177.584 -0.093 0.000 1.191 430 A CA 2.700 54.700 52.037 -0.062 0.000 0.638 430 A CB -1.076 17.894 19.000 -0.050 0.000 0.823 430 A HN 0.447 nan 8.150 nan 0.000 0.451 431 T N -0.896 113.568 114.554 -0.149 0.000 2.777 431 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 431 T C 2.250 176.710 174.700 -0.401 0.000 1.040 431 T CA 1.554 63.491 62.100 -0.271 0.000 1.141 431 T CB -0.353 68.317 68.868 -0.330 0.000 0.868 431 T HN 0.512 nan 8.240 nan 0.000 0.444 432 S N 0.707 116.223 115.700 -0.307 0.000 2.383 432 S HA -0.140 4.329 4.470 -0.000 0.000 0.229 432 S C 2.329 176.858 174.600 -0.117 0.000 1.030 432 S CA 1.562 59.621 58.200 -0.236 0.000 1.002 432 S CB -0.448 62.643 63.200 -0.182 0.000 0.829 432 S HN 0.439 nan 8.310 nan 0.000 0.467 433 S N 0.932 116.577 115.700 -0.092 0.000 2.355 433 S HA -0.042 4.428 4.470 -0.000 0.000 0.222 433 S C 1.900 176.507 174.600 0.012 0.000 1.031 433 S CA 1.304 59.483 58.200 -0.035 0.000 0.993 433 S CB -0.446 62.736 63.200 -0.031 0.000 0.859 433 S HN 0.510 nan 8.310 nan 0.000 0.453 434 R N 1.155 121.659 120.500 0.008 0.000 2.103 434 R HA -0.056 4.283 4.340 -0.000 0.000 0.242 434 R C 1.704 178.154 176.300 0.250 0.000 1.142 434 R CA 1.581 57.735 56.100 0.090 0.000 0.960 434 R CB -0.928 29.416 30.300 0.073 0.000 0.858 434 R HN 0.313 nan 8.270 nan 0.000 0.439 435 F N 0.461 120.430 119.950 0.032 0.000 2.146 435 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 435 F C 2.412 178.227 175.800 0.025 0.000 1.096 435 F CA 1.264 59.300 58.000 0.060 0.000 1.275 435 F CB -0.854 38.208 39.000 0.104 0.000 1.008 435 F HN 0.122 nan 8.300 nan 0.000 0.480 436 R N 0.124 120.732 120.500 0.179 0.000 2.075 436 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 436 R C 2.308 178.635 176.300 0.044 0.000 1.126 436 R CA 1.337 57.466 56.100 0.049 0.000 0.963 436 R CB -0.393 29.897 30.300 -0.017 0.000 0.858 436 R HN 0.252 nan 8.270 nan 0.000 0.435 437 M N -0.117 119.518 119.600 0.059 0.000 2.213 437 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 437 M C 1.552 177.883 176.300 0.052 0.000 1.062 437 M CA 1.594 56.920 55.300 0.044 0.000 1.105 437 M CB 0.150 32.776 32.600 0.044 0.000 1.385 437 M HN 0.194 nan 8.290 nan 0.000 0.417 438 M N -0.391 119.259 119.600 0.083 0.000 2.556 438 M HA 0.016 4.496 4.480 -0.000 0.000 0.245 438 M C 0.421 176.748 176.300 0.045 0.000 1.128 438 M CA 0.123 55.462 55.300 0.065 0.000 1.069 438 M CB -0.113 32.536 32.600 0.082 0.000 1.469 438 M HN 0.316 nan 8.290 nan 0.000 0.494 439 N N 2.090 120.820 118.700 0.050 0.000 2.740 439 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 439 N C -0.760 174.783 175.510 0.054 0.000 1.062 439 N CA 0.205 53.277 53.050 0.037 0.000 0.704 439 N CB -1.040 37.459 38.487 0.019 0.000 0.968 439 N HN 0.283 nan 8.380 nan 0.000 0.547 440 L N 1.144 122.410 121.223 0.072 0.000 2.578 440 L HA 0.030 4.370 4.340 -0.000 0.000 0.279 440 L C 0.716 177.703 176.870 0.195 0.000 1.227 440 L CA 0.824 55.701 54.840 0.062 0.000 0.900 440 L CB 0.552 42.576 42.059 -0.059 0.000 1.144 440 L HN 0.130 nan 8.230 nan 0.000 0.496 441 Q N 3.441 123.307 119.800 0.109 0.000 2.256 441 Q HA 0.268 4.607 4.340 -0.000 0.000 0.232 441 Q C 1.030 177.081 176.000 0.085 0.000 0.965 441 Q CA 0.453 56.338 55.803 0.136 0.000 0.908 441 Q CB 1.046 29.816 28.738 0.053 0.000 1.209 441 Q HN 0.881 nan 8.270 nan 0.000 0.489 442 G N 0.965 109.833 108.800 0.114 0.000 2.422 442 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 442 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 442 G C 0.942 175.787 174.900 -0.092 0.000 1.140 442 G CA 0.555 45.584 45.100 -0.118 0.000 0.775 442 G HN 0.507 nan 8.290 nan 0.000 0.545 443 E N 0.902 121.088 120.200 -0.023 0.000 2.106 443 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 443 E C 2.388 178.952 176.600 -0.060 0.000 0.984 443 E CA 1.083 57.469 56.400 -0.022 0.000 0.806 443 E CB -0.158 29.546 29.700 0.007 0.000 0.750 443 E HN 0.583 nan 8.360 nan 0.000 0.458 444 E N -0.220 119.938 120.200 -0.069 0.000 2.106 444 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 444 E C 1.798 178.298 176.600 -0.166 0.000 0.984 444 E CA 0.674 57.016 56.400 -0.097 0.000 0.806 444 E CB -0.227 29.420 29.700 -0.088 0.000 0.750 444 E HN 0.227 nan 8.360 nan 0.000 0.458 445 F N 2.384 122.094 119.950 -0.399 0.000 2.026 445 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 445 F C 2.362 177.947 175.800 -0.359 0.000 1.133 445 F CA 1.829 59.501 58.000 -0.546 0.000 1.188 445 F CB -0.792 37.505 39.000 -1.171 0.000 0.968 445 F HN -0.088 nan 8.300 nan 0.000 0.476 446 V N -0.727 118.867 119.914 -0.533 0.000 2.380 446 V HA -0.351 3.768 4.120 -0.000 0.000 0.251 446 V C 2.415 178.340 176.094 -0.283 0.000 1.063 446 V CA 1.924 63.959 62.300 -0.442 0.000 1.055 446 V CB -2.132 29.619 31.823 -0.119 0.000 0.657 446 V HN 0.613 nan 8.190 nan 0.000 0.455 447 C N 0.170 119.346 119.300 -0.207 0.000 2.436 447 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 447 C C 2.769 177.670 174.990 -0.149 0.000 1.241 447 C CA 1.477 60.417 59.018 -0.130 0.000 1.721 447 C CB -1.260 26.425 27.740 -0.091 0.000 2.043 447 C HN 0.641 nan 8.230 nan 0.000 0.472 448 L N 0.542 121.641 121.223 -0.207 0.000 2.042 448 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 448 L C 2.749 179.511 176.870 -0.180 0.000 1.076 448 L CA 1.612 56.349 54.840 -0.172 0.000 0.749 448 L CB -0.721 41.231 42.059 -0.179 0.000 0.893 448 L HN 0.393 nan 8.230 nan 0.000 0.432 449 K N -0.187 120.003 120.400 -0.349 0.000 2.044 449 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 449 K C 2.199 178.820 176.600 0.035 0.000 1.049 449 K CA 1.961 58.077 56.287 -0.286 0.000 0.927 449 K CB -0.040 32.098 32.500 -0.604 0.000 0.713 449 K HN 0.236 nan 8.250 nan 0.000 0.443 450 S N 0.989 116.734 115.700 0.075 0.000 2.423 450 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 450 S C 1.871 176.479 174.600 0.013 0.000 1.014 450 S CA 0.759 59.005 58.200 0.078 0.000 0.965 450 S CB -0.100 63.092 63.200 -0.015 0.000 0.785 450 S HN 0.269 nan 8.310 nan 0.000 0.495 451 I N 1.045 121.609 120.570 -0.010 0.000 2.439 451 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 451 I C 1.977 178.102 176.117 0.013 0.000 1.139 451 I CA 0.980 62.279 61.300 -0.002 0.000 1.438 451 I CB -0.322 37.669 38.000 -0.016 0.000 1.085 451 I HN 0.261 nan 8.210 nan 0.000 0.427 452 I N 0.311 120.888 120.570 0.011 0.000 2.142 452 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 452 I C 2.559 178.699 176.117 0.038 0.000 1.078 452 I CA 1.223 62.532 61.300 0.015 0.000 1.343 452 I CB -0.260 37.741 38.000 0.001 0.000 1.046 452 I HN 0.207 nan 8.210 nan 0.000 0.405 453 L N 0.931 122.199 121.223 0.075 0.000 1.978 453 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 453 L C 2.289 179.206 176.870 0.078 0.000 1.075 453 L CA 2.101 56.985 54.840 0.073 0.000 0.767 453 L CB -0.617 41.442 42.059 0.001 0.000 0.890 453 L HN 0.151 nan 8.230 nan 0.000 0.434 454 L N -0.646 120.621 121.223 0.073 0.000 2.156 454 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 454 L C 2.287 179.210 176.870 0.088 0.000 1.095 454 L CA 1.477 56.381 54.840 0.107 0.000 0.770 454 L CB -0.717 41.390 42.059 0.081 0.000 0.914 454 L HN 0.544 nan 8.230 nan 0.000 0.439 455 N N -0.706 118.034 118.700 0.066 0.000 2.392 455 N HA -0.061 4.679 4.740 -0.000 0.000 0.177 455 N C 1.664 177.190 175.510 0.027 0.000 1.066 455 N CA 0.289 53.381 53.050 0.070 0.000 0.895 455 N CB 0.408 38.924 38.487 0.049 0.000 0.988 455 N HN 0.142 nan 8.380 nan 0.000 0.457 456 S N -0.062 115.642 115.700 0.007 0.000 2.349 456 S HA -0.054 4.416 4.470 -0.000 0.000 0.216 456 S C 1.670 176.249 174.600 -0.036 0.000 1.033 456 S CA 1.514 59.700 58.200 -0.025 0.000 1.021 456 S CB -0.568 62.615 63.200 -0.029 0.000 0.968 456 S HN 0.561 nan 8.310 nan 0.000 0.426 457 G N 0.281 109.047 108.800 -0.055 0.000 2.985 457 G HA2 0.085 4.045 3.960 -0.000 0.000 0.209 457 G HA3 0.085 4.045 3.960 -0.000 0.000 0.209 457 G C 1.136 175.905 174.900 -0.218 0.000 1.165 457 G CA 0.147 45.208 45.100 -0.064 0.000 0.776 457 G HN 0.377 nan 8.290 nan 0.000 0.541 458 V N -0.058 119.728 119.914 -0.212 0.000 2.568 458 V HA -0.112 4.008 4.120 -0.000 0.000 0.253 458 V C 1.350 177.402 176.094 -0.070 0.000 1.072 458 V CA 1.247 63.359 62.300 -0.313 0.000 1.084 458 V CB -0.391 31.473 31.823 0.068 0.000 0.676 458 V HN 0.472 nan 8.190 nan 0.000 0.469 459 Y N 0.463 120.687 120.300 -0.127 0.000 2.683 459 Y HA 0.325 4.875 4.550 -0.000 0.000 0.297 459 Y C 1.440 177.339 175.900 -0.002 0.000 1.147 459 Y CA 0.253 58.344 58.100 -0.015 0.000 1.274 459 Y CB -0.040 38.435 38.460 0.026 0.000 1.143 459 Y HN 0.455 nan 8.280 nan 0.000 0.527 460 T N -4.664 109.940 114.554 0.084 0.000 3.399 460 T HA 0.233 4.583 4.350 -0.000 0.000 0.305 460 T C -0.342 174.406 174.700 0.079 0.000 0.983 460 T CA -0.214 61.971 62.100 0.141 0.000 0.967 460 T CB -0.937 68.062 68.868 0.219 0.000 1.186 460 T HN -0.148 nan 8.240 nan 0.000 0.504 461 F N 3.148 123.066 119.950 -0.053 0.000 2.490 461 F HA 0.356 4.883 4.527 -0.000 0.000 0.357 461 F C 1.594 177.337 175.800 -0.094 0.000 1.166 461 F CA -2.333 55.535 58.000 -0.220 0.000 1.116 461 F CB 0.193 39.102 39.000 -0.152 0.000 1.171 461 F HN 0.114 nan 8.300 nan 0.000 0.576 462 L N 2.765 124.077 121.223 0.150 0.000 2.241 462 L HA -0.382 3.958 4.340 -0.000 0.000 0.244 462 L C 1.311 178.219 176.870 0.063 0.000 1.128 462 L CA 1.969 56.874 54.840 0.108 0.000 0.849 462 L CB -1.256 40.865 42.059 0.103 0.000 0.965 462 L HN 0.453 nan 8.230 nan 0.000 0.444 463 S N -1.448 114.266 115.700 0.023 0.000 2.617 463 S HA 0.234 4.704 4.470 -0.000 0.000 0.259 463 S C 0.770 175.375 174.600 0.008 0.000 1.301 463 S CA 0.204 58.402 58.200 -0.004 0.000 0.984 463 S CB 1.271 64.442 63.200 -0.049 0.000 0.954 463 S HN 0.516 nan 8.310 nan 0.000 0.572 464 S N 0.478 116.175 115.700 -0.005 0.000 2.941 464 S HA 0.205 4.675 4.470 -0.000 0.000 0.251 464 S C 0.434 175.022 174.600 -0.019 0.000 1.029 464 S CA -0.432 57.765 58.200 -0.004 0.000 1.062 464 S CB -0.618 62.584 63.200 0.004 0.000 0.977 464 S HN 0.864 nan 8.310 nan 0.000 0.552 465 T N -0.266 114.268 114.554 -0.034 0.000 2.667 465 T HA 0.324 4.674 4.350 -0.000 0.000 0.305 465 T C 1.549 176.220 174.700 -0.047 0.000 1.022 465 T CA -0.501 61.573 62.100 -0.044 0.000 0.995 465 T CB 0.185 69.015 68.868 -0.063 0.000 1.026 465 T HN 0.208 nan 8.240 nan 0.000 0.527 466 L N -0.200 120.994 121.223 -0.048 0.000 2.109 466 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 466 L C 2.883 179.715 176.870 -0.063 0.000 1.086 466 L CA 1.183 55.995 54.840 -0.046 0.000 0.760 466 L CB -0.604 41.430 42.059 -0.041 0.000 0.910 466 L HN 0.683 nan 8.230 nan 0.000 0.437 467 K N 0.378 120.731 120.400 -0.080 0.000 2.113 467 K HA -0.205 4.114 4.320 -0.000 0.000 0.208 467 K C 2.262 178.783 176.600 -0.132 0.000 1.047 467 K CA 1.750 57.974 56.287 -0.105 0.000 0.928 467 K CB -0.467 31.961 32.500 -0.119 0.000 0.716 467 K HN 0.178 nan 8.250 nan 0.000 0.446 468 S N 0.116 115.740 115.700 -0.126 0.000 2.414 468 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 468 S C 1.839 176.380 174.600 -0.098 0.000 1.041 468 S CA 1.963 60.081 58.200 -0.136 0.000 1.114 468 S CB -0.708 62.450 63.200 -0.071 0.000 1.064 468 S HN 0.373 nan 8.310 nan 0.000 0.420 469 L N 0.807 121.997 121.223 -0.055 0.000 2.017 469 L HA -0.272 4.068 4.340 -0.000 0.000 0.234 469 L C 2.844 179.695 176.870 -0.031 0.000 1.097 469 L CA 2.363 57.185 54.840 -0.029 0.000 0.816 469 L CB -1.206 40.841 42.059 -0.021 0.000 0.914 469 L HN 0.374 nan 8.230 nan 0.000 0.444 470 E N -0.146 120.027 120.200 -0.044 0.000 2.108 470 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 470 E C 2.124 178.702 176.600 -0.037 0.000 1.022 470 E CA 1.573 57.949 56.400 -0.040 0.000 0.823 470 E CB -0.141 29.523 29.700 -0.060 0.000 0.744 470 E HN 0.425 nan 8.360 nan 0.000 0.456 471 E N 0.345 120.495 120.200 -0.083 0.000 2.017 471 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 471 E C 2.079 178.666 176.600 -0.022 0.000 0.997 471 E CA 1.158 57.504 56.400 -0.089 0.000 0.804 471 E CB -0.314 29.235 29.700 -0.252 0.000 0.757 471 E HN 0.293 nan 8.360 nan 0.000 0.448 472 K N 0.671 121.045 120.400 -0.042 0.000 2.113 472 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 472 K C 1.963 178.483 176.600 -0.134 0.000 1.047 472 K CA 1.608 57.841 56.287 -0.091 0.000 0.928 472 K CB -0.191 32.288 32.500 -0.036 0.000 0.716 472 K HN 0.084 nan 8.250 nan 0.000 0.446 473 D N 0.123 120.530 120.400 0.012 0.000 2.117 473 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 473 D C 1.929 178.276 176.300 0.077 0.000 0.982 473 D CA 1.227 55.273 54.000 0.077 0.000 0.828 473 D CB 0.037 40.880 40.800 0.071 0.000 0.967 473 D HN 0.250 nan 8.370 nan 0.000 0.464 474 H N -0.064 118.991 119.070 -0.025 0.000 2.353 474 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 474 H C 1.998 177.320 175.328 -0.010 0.000 1.090 474 H CA 1.833 57.870 56.048 -0.018 0.000 1.327 474 H CB -0.331 29.408 29.762 -0.038 0.000 1.383 474 H HN 0.237 nan 8.280 nan 0.000 0.508 475 I N -0.235 120.266 120.570 -0.116 0.000 2.179 475 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 475 I C 2.101 178.149 176.117 -0.115 0.000 1.088 475 I CA 1.333 62.538 61.300 -0.160 0.000 1.357 475 I CB -0.416 37.527 38.000 -0.095 0.000 1.051 475 I HN 0.411 nan 8.210 nan 0.000 0.409 476 H N 1.075 120.154 119.070 0.015 0.000 2.491 476 H HA -0.022 4.534 4.556 -0.000 0.000 0.290 476 H C 2.276 177.595 175.328 -0.015 0.000 1.050 476 H CA 0.955 57.014 56.048 0.019 0.000 1.309 476 H CB -0.166 29.617 29.762 0.035 0.000 1.392 476 H HN 0.370 nan 8.280 nan 0.000 0.554 477 R N -0.201 120.327 120.500 0.047 0.000 2.127 477 R HA 0.004 4.344 4.340 -0.000 0.000 0.217 477 R C 2.319 178.587 176.300 -0.053 0.000 1.074 477 R CA 0.722 56.824 56.100 0.002 0.000 0.991 477 R CB 0.073 30.371 30.300 -0.003 0.000 0.895 477 R HN 0.059 nan 8.270 nan 0.000 0.450 478 V N 1.675 121.502 119.914 -0.144 0.000 2.323 478 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 478 V C 2.337 178.400 176.094 -0.052 0.000 1.041 478 V CA 1.507 63.724 62.300 -0.139 0.000 1.025 478 V CB -0.463 31.225 31.823 -0.224 0.000 0.656 478 V HN 0.225 nan 8.190 nan 0.000 0.451 479 L N -0.045 121.170 121.223 -0.012 0.000 1.990 479 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 479 L C 2.417 179.302 176.870 0.024 0.000 1.072 479 L CA 1.846 56.704 54.840 0.030 0.000 0.755 479 L CB -0.780 41.340 42.059 0.101 0.000 0.889 479 L HN 0.320 nan 8.230 nan 0.000 0.432 480 D N -0.310 120.109 120.400 0.032 0.000 2.218 480 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 480 D C 2.130 178.434 176.300 0.006 0.000 0.976 480 D CA 1.050 55.063 54.000 0.022 0.000 0.853 480 D CB 0.034 40.850 40.800 0.026 0.000 0.939 480 D HN 0.092 nan 8.370 nan 0.000 0.481 481 K N 0.328 120.724 120.400 -0.006 0.000 2.103 481 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 481 K C 1.986 178.576 176.600 -0.016 0.000 1.052 481 K CA 0.526 56.803 56.287 -0.015 0.000 0.945 481 K CB -0.095 32.389 32.500 -0.028 0.000 0.722 481 K HN 0.116 nan 8.250 nan 0.000 0.443 482 I N -0.043 120.517 120.570 -0.016 0.000 2.286 482 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 482 I C 1.708 177.821 176.117 -0.006 0.000 1.104 482 I CA 1.158 62.448 61.300 -0.016 0.000 1.397 482 I CB -0.457 37.529 38.000 -0.023 0.000 1.072 482 I HN 0.138 nan 8.210 nan 0.000 0.417 483 T N 0.494 115.049 114.554 0.001 0.000 2.699 483 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 483 T C 1.468 176.178 174.700 0.016 0.000 1.036 483 T CA 1.671 63.776 62.100 0.008 0.000 1.147 483 T CB -0.324 68.552 68.868 0.013 0.000 0.862 483 T HN 0.322 nan 8.240 nan 0.000 0.446 484 D N 0.942 121.351 120.400 0.015 0.000 2.078 484 D HA -0.072 4.568 4.640 -0.000 0.000 0.193 484 D C 2.422 178.747 176.300 0.042 0.000 0.990 484 D CA 1.443 55.457 54.000 0.024 0.000 0.827 484 D CB -0.873 39.932 40.800 0.008 0.000 0.975 484 D HN 0.306 nan 8.370 nan 0.000 0.451 485 T N 1.871 116.436 114.554 0.019 0.000 2.649 485 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 485 T C 2.219 176.966 174.700 0.079 0.000 1.036 485 T CA 0.852 62.973 62.100 0.035 0.000 1.157 485 T CB -0.509 68.359 68.868 0.000 0.000 0.861 485 T HN 0.122 nan 8.240 nan 0.000 0.445 486 L N 0.159 121.405 121.223 0.037 0.000 1.989 486 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 486 L C 2.602 179.493 176.870 0.036 0.000 1.071 486 L CA 1.147 56.001 54.840 0.023 0.000 0.749 486 L CB -0.549 41.510 42.059 -0.000 0.000 0.890 486 L HN 0.244 nan 8.230 nan 0.000 0.431 487 I N -0.504 120.093 120.570 0.044 0.000 2.151 487 I HA -0.398 3.772 4.170 -0.000 0.000 0.243 487 I C 2.573 178.719 176.117 0.048 0.000 1.080 487 I CA 1.776 63.099 61.300 0.039 0.000 1.339 487 I CB -1.539 36.489 38.000 0.046 0.000 1.039 487 I HN 0.492 nan 8.210 nan 0.000 0.409 488 H N 1.433 120.497 119.070 -0.010 0.000 2.353 488 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 488 H C 2.350 177.672 175.328 -0.011 0.000 1.103 488 H CA 1.678 57.720 56.048 -0.010 0.000 1.293 488 H CB -0.089 29.668 29.762 -0.008 0.000 1.372 488 H HN 0.273 nan 8.280 nan 0.000 0.501 489 L N 0.039 121.258 121.223 -0.007 0.000 2.131 489 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 489 L C 2.841 179.652 176.870 -0.098 0.000 1.092 489 L CA 1.133 55.934 54.840 -0.064 0.000 0.759 489 L CB -0.239 41.826 42.059 0.011 0.000 0.903 489 L HN 0.341 nan 8.230 nan 0.000 0.435 490 M N -1.376 118.181 119.600 -0.072 0.000 2.334 490 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 490 M C 2.445 178.693 176.300 -0.086 0.000 1.082 490 M CA 1.206 56.468 55.300 -0.063 0.000 1.141 490 M CB -0.296 32.281 32.600 -0.038 0.000 1.380 490 M HN 0.228 nan 8.290 nan 0.000 0.440 491 A N 0.710 123.464 122.820 -0.111 0.000 1.930 491 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 491 A C 2.162 179.661 177.584 -0.142 0.000 1.175 491 A CA 1.411 53.381 52.037 -0.112 0.000 0.627 491 A CB -0.401 18.540 19.000 -0.099 0.000 0.815 491 A HN 0.347 nan 8.150 nan 0.000 0.443 492 K N -0.427 119.838 120.400 -0.225 0.000 2.148 492 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 492 K C 1.983 178.516 176.600 -0.111 0.000 1.050 492 K CA 0.949 57.118 56.287 -0.197 0.000 0.942 492 K CB -0.217 32.115 32.500 -0.281 0.000 0.724 492 K HN 0.431 nan 8.250 nan 0.000 0.446 493 A N 0.268 123.032 122.820 -0.094 0.000 2.209 493 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 493 A C 1.376 178.931 177.584 -0.048 0.000 1.158 493 A CA 1.208 53.210 52.037 -0.058 0.000 0.742 493 A CB -0.267 18.705 19.000 -0.046 0.000 0.790 493 A HN 0.446 nan 8.150 nan 0.000 0.472 494 G N -1.761 107.006 108.800 -0.055 0.000 2.179 494 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.220 494 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.220 494 G C 0.098 174.971 174.900 -0.043 0.000 0.990 494 G CA 0.023 45.096 45.100 -0.044 0.000 0.646 494 G HN 0.402 nan 8.290 nan 0.000 0.517 495 L N 2.166 123.360 121.223 -0.049 0.000 2.439 495 L HA 0.479 4.818 4.340 -0.000 0.000 0.269 495 L C 1.766 178.600 176.870 -0.061 0.000 1.179 495 L CA 0.144 54.954 54.840 -0.050 0.000 0.828 495 L CB 0.582 42.611 42.059 -0.050 0.000 1.106 495 L HN 0.422 nan 8.230 nan 0.000 0.467 496 T N -0.842 113.673 114.554 -0.065 0.000 2.698 496 T HA 0.182 4.532 4.350 -0.000 0.000 0.295 496 T C 1.281 175.909 174.700 -0.119 0.000 1.007 496 T CA -0.533 61.520 62.100 -0.078 0.000 0.980 496 T CB 0.663 69.489 68.868 -0.070 0.000 1.036 496 T HN 0.483 nan 8.240 nan 0.000 0.526 497 L N 0.193 121.333 121.223 -0.138 0.000 2.017 497 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 497 L C 3.270 179.870 176.870 -0.451 0.000 1.073 497 L CA 1.818 56.533 54.840 -0.207 0.000 0.745 497 L CB -0.602 41.366 42.059 -0.151 0.000 0.894 497 L HN 0.862 nan 8.230 nan 0.000 0.432 498 Q N -0.245 119.302 119.800 -0.422 0.000 2.124 498 Q HA -0.252 4.087 4.340 -0.000 0.000 0.202 498 Q C 2.124 177.907 176.000 -0.360 0.000 0.977 498 Q CA 1.537 56.989 55.803 -0.584 0.000 0.850 498 Q CB 0.074 28.719 28.738 -0.154 0.000 0.901 498 Q HN 0.576 nan 8.270 nan 0.000 0.429 499 Q N -0.273 119.414 119.800 -0.188 0.000 2.123 499 Q HA -0.173 4.166 4.340 -0.000 0.000 0.199 499 Q C 2.093 178.049 176.000 -0.073 0.000 0.966 499 Q CA 1.171 56.925 55.803 -0.082 0.000 0.845 499 Q CB 0.015 28.718 28.738 -0.060 0.000 0.907 499 Q HN 0.489 nan 8.270 nan 0.000 0.439 500 Q N 0.068 119.792 119.800 -0.128 0.000 2.050 500 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 500 Q C 1.960 177.968 176.000 0.013 0.000 0.980 500 Q CA 1.694 57.455 55.803 -0.070 0.000 0.840 500 Q CB -0.129 28.559 28.738 -0.084 0.000 0.898 500 Q HN 0.733 nan 8.270 nan 0.000 0.424 501 H N -1.634 117.431 119.070 -0.008 0.000 2.548 501 H HA 0.112 4.668 4.556 -0.000 0.000 0.268 501 H C 1.519 176.841 175.328 -0.009 0.000 0.975 501 H CA 0.053 56.096 56.048 -0.008 0.000 1.195 501 H CB 0.216 29.974 29.762 -0.006 0.000 1.397 501 H HN 0.252 nan 8.280 nan 0.000 0.572 502 Q N 1.083 121.072 119.800 0.314 0.000 2.096 502 Q HA -0.045 4.295 4.340 -0.000 0.000 0.197 502 Q C 2.432 178.478 176.000 0.077 0.000 0.964 502 Q CA 0.670 56.577 55.803 0.174 0.000 0.838 502 Q CB 0.099 28.921 28.738 0.140 0.000 0.906 502 Q HN 0.397 nan 8.270 nan 0.000 0.444 503 R N 0.650 121.183 120.500 0.056 0.000 2.115 503 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 503 R C 2.163 178.474 176.300 0.019 0.000 1.111 503 R CA 0.692 56.807 56.100 0.026 0.000 0.976 503 R CB -0.082 30.223 30.300 0.009 0.000 0.870 503 R HN 0.190 nan 8.270 nan 0.000 0.445 504 L N 0.523 121.766 121.223 0.034 0.000 2.027 504 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 504 L C 2.241 179.116 176.870 0.009 0.000 1.074 504 L CA 2.123 56.975 54.840 0.021 0.000 0.745 504 L CB -0.638 41.446 42.059 0.042 0.000 0.898 504 L HN 0.184 nan 8.230 nan 0.000 0.433 505 A N -1.042 121.787 122.820 0.013 0.000 1.933 505 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 505 A C 2.172 179.747 177.584 -0.015 0.000 1.175 505 A CA 1.790 53.822 52.037 -0.010 0.000 0.628 505 A CB -0.563 18.426 19.000 -0.018 0.000 0.814 505 A HN 0.665 nan 8.150 nan 0.000 0.444 506 Q N -0.356 119.443 119.800 -0.002 0.000 2.050 506 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 506 Q C 2.099 178.096 176.000 -0.005 0.000 0.980 506 Q CA 1.560 57.361 55.803 -0.003 0.000 0.840 506 Q CB -0.344 28.403 28.738 0.015 0.000 0.898 506 Q HN 0.665 nan 8.270 nan 0.000 0.424 507 L N 0.243 121.464 121.223 -0.003 0.000 2.017 507 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 507 L C 2.246 179.111 176.870 -0.009 0.000 1.073 507 L CA 0.996 55.832 54.840 -0.007 0.000 0.745 507 L CB -0.383 41.651 42.059 -0.042 0.000 0.894 507 L HN 0.277 nan 8.230 nan 0.000 0.432 508 L N -0.630 120.580 121.223 -0.022 0.000 2.275 508 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 508 L C 2.291 179.133 176.870 -0.048 0.000 1.119 508 L CA 0.724 55.547 54.840 -0.028 0.000 0.790 508 L CB -0.253 41.790 42.059 -0.027 0.000 0.919 508 L HN 0.322 nan 8.230 nan 0.000 0.443 509 L N -0.680 120.502 121.223 -0.069 0.000 2.341 509 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 509 L C 2.252 178.971 176.870 -0.251 0.000 1.115 509 L CA 0.576 55.337 54.840 -0.130 0.000 0.820 509 L CB -0.005 41.980 42.059 -0.123 0.000 0.944 509 L HN 0.231 nan 8.230 nan 0.000 0.452 510 I N -0.366 120.110 120.570 -0.156 0.000 2.546 510 I HA -0.241 3.929 4.170 -0.000 0.000 0.255 510 I C 2.138 178.229 176.117 -0.042 0.000 1.163 510 I CA 0.888 62.101 61.300 -0.144 0.000 1.457 510 I CB -0.019 38.068 38.000 0.144 0.000 1.092 510 I HN 0.251 nan 8.210 nan 0.000 0.434 511 L N -0.263 120.957 121.223 -0.006 0.000 2.201 511 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 511 L C 2.664 179.542 176.870 0.014 0.000 1.105 511 L CA 1.030 55.882 54.840 0.020 0.000 0.775 511 L CB -0.656 41.405 42.059 0.003 0.000 0.913 511 L HN 0.234 nan 8.230 nan 0.000 0.440 512 S N -0.811 114.879 115.700 -0.017 0.000 2.399 512 S HA -0.186 4.283 4.470 -0.000 0.000 0.231 512 S C 1.984 176.693 174.600 0.182 0.000 1.022 512 S CA 1.068 59.295 58.200 0.044 0.000 0.983 512 S CB -0.175 63.039 63.200 0.023 0.000 0.803 512 S HN 0.471 nan 8.310 nan 0.000 0.480 513 H N 1.215 120.293 119.070 0.014 0.000 2.363 513 H HA 0.193 4.749 4.556 -0.000 0.000 0.301 513 H C 2.031 177.379 175.328 0.034 0.000 1.074 513 H CA 1.227 57.285 56.048 0.017 0.000 1.354 513 H CB -0.642 29.110 29.762 -0.017 0.000 1.397 513 H HN 0.415 nan 8.280 nan 0.000 0.516 514 I N 0.542 121.194 120.570 0.137 0.000 2.567 514 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 514 I C 2.523 178.651 176.117 0.017 0.000 1.184 514 I CA 0.937 62.266 61.300 0.049 0.000 1.451 514 I CB -0.064 37.958 38.000 0.036 0.000 1.089 514 I HN 0.068 nan 8.210 nan 0.000 0.441 515 R N 0.696 121.221 120.500 0.042 0.000 2.062 515 R HA -0.192 4.148 4.340 -0.000 0.000 0.226 515 R C 2.359 178.663 176.300 0.007 0.000 1.125 515 R CA 1.718 57.819 56.100 0.002 0.000 0.966 515 R CB -0.767 29.541 30.300 0.012 0.000 0.861 515 R HN 0.351 nan 8.270 nan 0.000 0.433 516 H N -0.234 118.826 119.070 -0.018 0.000 2.352 516 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 516 H C 1.797 177.095 175.328 -0.049 0.000 1.097 516 H CA 2.649 58.678 56.048 -0.032 0.000 1.311 516 H CB -0.049 29.693 29.762 -0.033 0.000 1.377 516 H HN 0.179 nan 8.280 nan 0.000 0.504 517 M N -1.022 118.571 119.600 -0.012 0.000 2.117 517 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 517 M C 2.639 178.857 176.300 -0.136 0.000 1.065 517 M CA 1.602 56.857 55.300 -0.075 0.000 1.114 517 M CB -0.250 32.327 32.600 -0.039 0.000 1.361 517 M HN 0.319 nan 8.290 nan 0.000 0.408 518 S N 0.684 116.298 115.700 -0.144 0.000 2.382 518 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 518 S C 1.630 176.120 174.600 -0.185 0.000 1.027 518 S CA 1.418 59.499 58.200 -0.200 0.000 0.991 518 S CB -0.284 62.778 63.200 -0.229 0.000 0.823 518 S HN 0.441 nan 8.310 nan 0.000 0.469 519 N N 1.430 120.021 118.700 -0.181 0.000 2.084 519 N HA -0.041 4.699 4.740 -0.000 0.000 0.190 519 N C 1.684 177.101 175.510 -0.155 0.000 1.030 519 N CA 1.089 54.037 53.050 -0.169 0.000 0.849 519 N CB -0.325 38.044 38.487 -0.195 0.000 1.012 519 N HN 0.368 nan 8.380 nan 0.000 0.423 520 K N 0.614 120.885 120.400 -0.215 0.000 2.097 520 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 520 K C 2.055 178.631 176.600 -0.039 0.000 1.050 520 K CA 0.882 57.086 56.287 -0.139 0.000 0.938 520 K CB -0.975 31.421 32.500 -0.175 0.000 0.718 520 K HN 0.253 nan 8.250 nan 0.000 0.442 521 G N 0.925 109.689 108.800 -0.060 0.000 2.448 521 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.219 521 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.219 521 G C 1.546 176.493 174.900 0.079 0.000 1.127 521 G CA 0.593 45.694 45.100 0.001 0.000 0.766 521 G HN 0.207 nan 8.290 nan 0.000 0.552 522 M N -0.226 119.392 119.600 0.030 0.000 2.394 522 M HA 0.111 4.591 4.480 -0.000 0.000 0.266 522 M C 2.372 178.754 176.300 0.137 0.000 1.098 522 M CA 0.674 56.029 55.300 0.092 0.000 1.149 522 M CB -0.044 32.580 32.600 0.040 0.000 1.369 522 M HN 0.248 nan 8.290 nan 0.000 0.450 523 E N -0.226 120.034 120.200 0.101 0.000 2.077 523 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 523 E C 1.970 178.695 176.600 0.208 0.000 0.989 523 E CA 1.065 57.545 56.400 0.133 0.000 0.800 523 E CB -0.304 29.444 29.700 0.081 0.000 0.746 523 E HN 0.550 nan 8.360 nan 0.000 0.452 524 H N 0.875 119.998 119.070 0.088 0.000 2.293 524 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 524 H C 2.340 177.729 175.328 0.102 0.000 1.082 524 H CA 1.347 57.444 56.048 0.082 0.000 1.308 524 H CB -0.037 29.763 29.762 0.064 0.000 1.375 524 H HN 0.124 nan 8.280 nan 0.000 0.495 525 L N 0.872 122.194 121.223 0.165 0.000 2.081 525 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 525 L C 2.346 179.271 176.870 0.092 0.000 1.080 525 L CA 1.805 56.714 54.840 0.114 0.000 0.754 525 L CB -1.253 40.940 42.059 0.223 0.000 0.893 525 L HN 0.331 nan 8.230 nan 0.000 0.433 526 Y N -1.289 119.024 120.300 0.022 0.000 2.509 526 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 526 Y C 2.674 178.561 175.900 -0.021 0.000 1.133 526 Y CA 1.338 59.446 58.100 0.012 0.000 1.283 526 Y CB -0.106 38.372 38.460 0.029 0.000 1.001 526 Y HN 0.331 nan 8.280 nan 0.000 0.555 527 S N -0.430 115.241 115.700 -0.048 0.000 2.388 527 S HA 0.043 4.513 4.470 -0.000 0.000 0.223 527 S C 1.073 175.556 174.600 -0.196 0.000 1.034 527 S CA 0.101 58.220 58.200 -0.135 0.000 0.963 527 S CB -0.183 62.977 63.200 -0.066 0.000 0.827 527 S HN 0.215 nan 8.310 nan 0.000 0.481 528 M N 0.000 119.468 119.600 -0.221 0.000 2.572 528 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 528 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 528 M CB 0.000 32.472 32.600 -0.214 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411