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 1hkx_1_H DATA FIRST_RESID 333 DATA SEQUENCE PHMTTIEDED TKVRKQEIIK VTEQLIEAIS NGDFESYTKM CDPGMTAFEP DATA SEQUENCE EALGNLVEGL DFHRFYFENL WSRNSKPVHT TILNPHIHLM GDESACIAYI DATA SEQUENCE RITQYLDAGG IPRTAQSEET RVWHRRDGKW QIVHFHRSGA PSV 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 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P C 0.000 177.195 177.300 -0.176 0.000 1.155 333 P CA 0.000 63.035 63.100 -0.109 0.000 0.800 333 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 334 H N 1.602 120.673 119.070 0.002 0.000 2.661 334 H HA 0.282 4.838 4.556 -0.000 0.000 0.290 334 H C 0.231 175.561 175.328 0.003 0.000 1.082 334 H CA -0.334 55.716 56.048 0.003 0.000 1.234 334 H CB 0.449 30.213 29.762 0.003 0.000 1.387 334 H HN 0.452 nan 8.280 nan 0.000 0.476 335 M N 2.328 122.003 119.600 0.125 0.000 3.526 335 M HA -0.091 4.389 4.480 -0.000 0.000 0.217 335 M C -0.558 175.780 176.300 0.065 0.000 1.884 335 M CA 0.943 56.288 55.300 0.074 0.000 1.793 335 M CB -0.888 31.749 32.600 0.062 0.000 1.514 335 M HN 0.335 nan 8.290 nan 0.000 0.500 336 T N -1.768 112.820 114.554 0.056 0.000 3.384 336 T HA 0.001 4.351 4.350 -0.000 0.000 0.271 336 T C 0.468 175.186 174.700 0.029 0.000 0.837 336 T CA -0.024 62.098 62.100 0.038 0.000 0.888 336 T CB 0.386 69.272 68.868 0.030 0.000 1.224 336 T HN 0.599 nan 8.240 nan 0.000 0.612 337 T N 2.757 117.332 114.554 0.035 0.000 4.280 337 T HA 0.457 4.807 4.350 -0.000 0.000 0.245 337 T C 0.644 175.355 174.700 0.019 0.000 1.100 337 T CA 0.604 62.719 62.100 0.024 0.000 1.137 337 T CB -0.600 68.285 68.868 0.028 0.000 1.296 337 T HN 0.365 nan 8.240 nan 0.000 0.998 338 I N -0.782 119.798 120.570 0.016 0.000 4.342 338 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 338 I C 1.702 177.826 176.117 0.013 0.000 1.092 338 I CA -0.122 61.186 61.300 0.013 0.000 1.372 338 I CB 0.410 38.419 38.000 0.015 0.000 1.929 338 I HN 0.267 nan 8.210 nan 0.000 0.448 339 E N 1.319 121.528 120.200 0.015 0.000 2.042 339 E HA -0.170 4.180 4.350 -0.000 0.000 0.189 339 E C 1.109 177.717 176.600 0.014 0.000 0.974 339 E CA 1.383 57.793 56.400 0.016 0.000 0.806 339 E CB -0.021 29.690 29.700 0.019 0.000 0.769 339 E HN 0.305 nan 8.360 nan 0.000 0.451 340 D N 1.120 121.527 120.400 0.012 0.000 2.190 340 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 340 D C 1.797 178.098 176.300 0.002 0.000 0.992 340 D CA 1.019 55.023 54.000 0.007 0.000 0.854 340 D CB 0.033 40.836 40.800 0.005 0.000 0.936 340 D HN -0.010 nan 8.370 nan 0.000 0.462 341 E N -0.028 120.174 120.200 0.004 0.000 2.347 341 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 341 E C 1.374 177.974 176.600 0.000 0.000 1.008 341 E CA 1.079 57.479 56.400 0.001 0.000 0.852 341 E CB -0.103 29.599 29.700 0.003 0.000 0.783 341 E HN 0.566 nan 8.360 nan 0.000 0.505 342 D N -1.628 118.776 120.400 0.005 0.000 2.338 342 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 342 D C 1.666 177.971 176.300 0.008 0.000 0.997 342 D CA 1.310 55.315 54.000 0.008 0.000 0.880 342 D CB -0.503 40.305 40.800 0.014 0.000 0.980 342 D HN 0.201 nan 8.370 nan 0.000 0.509 343 T N -1.162 113.397 114.554 0.007 0.000 2.915 343 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 343 T C 1.937 176.630 174.700 -0.012 0.000 1.071 343 T CA 1.246 63.350 62.100 0.006 0.000 1.132 343 T CB -0.128 68.745 68.868 0.008 0.000 0.878 343 T HN -0.018 nan 8.240 nan 0.000 0.479 344 K N 1.689 122.079 120.400 -0.016 0.000 2.025 344 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 344 K C 2.339 178.918 176.600 -0.034 0.000 1.049 344 K CA 1.748 58.018 56.287 -0.029 0.000 0.933 344 K CB -0.862 31.624 32.500 -0.024 0.000 0.714 344 K HN 0.458 nan 8.250 nan 0.000 0.438 345 V N -1.628 118.272 119.914 -0.023 0.000 2.719 345 V HA -0.005 4.115 4.120 -0.000 0.000 0.252 345 V C 2.032 178.108 176.094 -0.029 0.000 1.065 345 V CA 1.141 63.425 62.300 -0.025 0.000 1.086 345 V CB -0.506 31.310 31.823 -0.012 0.000 0.700 345 V HN 0.161 nan 8.190 nan 0.000 0.467 346 R N 0.635 121.125 120.500 -0.016 0.000 2.092 346 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 346 R C 2.488 178.741 176.300 -0.079 0.000 1.119 346 R CA 1.670 57.764 56.100 -0.010 0.000 0.970 346 R CB -0.319 29.998 30.300 0.029 0.000 0.864 346 R HN 0.517 nan 8.270 nan 0.000 0.440 347 K N 0.169 120.521 120.400 -0.079 0.000 2.097 347 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 347 K C 2.135 178.648 176.600 -0.145 0.000 1.050 347 K CA 1.144 57.362 56.287 -0.116 0.000 0.938 347 K CB -0.003 32.444 32.500 -0.089 0.000 0.718 347 K HN -0.022 nan 8.250 nan 0.000 0.442 348 Q N 1.715 121.446 119.800 -0.115 0.000 2.167 348 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 348 Q C 1.770 177.676 176.000 -0.157 0.000 0.970 348 Q CA 1.750 57.482 55.803 -0.118 0.000 0.855 348 Q CB -0.013 28.676 28.738 -0.082 0.000 0.911 348 Q HN 0.276 nan 8.270 nan 0.000 0.438 349 E N -0.337 119.766 120.200 -0.161 0.000 2.051 349 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 349 E C 1.488 177.841 176.600 -0.412 0.000 0.991 349 E CA 1.535 57.815 56.400 -0.199 0.000 0.799 349 E CB -0.414 29.226 29.700 -0.100 0.000 0.748 349 E HN 0.417 nan 8.360 nan 0.000 0.449 350 I N 0.724 120.989 120.570 -0.509 0.000 2.315 350 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 350 I C 2.232 178.043 176.117 -0.509 0.000 1.117 350 I CA 0.998 61.856 61.300 -0.736 0.000 1.404 350 I CB -0.373 37.271 38.000 -0.594 0.000 1.071 350 I HN 0.276 nan 8.210 nan 0.000 0.419 351 I N -0.008 120.378 120.570 -0.307 0.000 2.361 351 I HA -0.319 3.851 4.170 -0.000 0.000 0.251 351 I C 2.473 178.457 176.117 -0.222 0.000 1.133 351 I CA 1.196 62.362 61.300 -0.223 0.000 1.413 351 I CB -0.355 37.547 38.000 -0.165 0.000 1.073 351 I HN 0.230 nan 8.210 nan 0.000 0.424 352 K N 1.094 121.354 120.400 -0.233 0.000 2.025 352 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 352 K C 2.077 178.554 176.600 -0.204 0.000 1.049 352 K CA 1.754 57.931 56.287 -0.183 0.000 0.933 352 K CB -0.006 32.405 32.500 -0.148 0.000 0.714 352 K HN 0.293 nan 8.250 nan 0.000 0.438 353 V N -1.313 118.385 119.914 -0.359 0.000 2.515 353 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 353 V C 1.868 177.844 176.094 -0.197 0.000 1.058 353 V CA 2.110 64.166 62.300 -0.406 0.000 1.064 353 V CB -1.081 30.188 31.823 -0.924 0.000 0.675 353 V HN 0.245 nan 8.190 nan 0.000 0.461 354 T N 0.302 114.756 114.554 -0.166 0.000 2.777 354 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 354 T C 1.832 176.555 174.700 0.038 0.000 1.040 354 T CA 2.009 64.201 62.100 0.154 0.000 1.141 354 T CB -0.286 68.627 68.868 0.075 0.000 0.868 354 T HN 0.650 nan 8.240 nan 0.000 0.444 355 E N 0.868 121.027 120.200 -0.068 0.000 2.077 355 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 355 E C 2.518 179.118 176.600 0.001 0.000 0.989 355 E CA 0.974 57.336 56.400 -0.064 0.000 0.800 355 E CB -0.061 29.588 29.700 -0.085 0.000 0.746 355 E HN 0.534 nan 8.360 nan 0.000 0.452 356 Q N 0.162 119.970 119.800 0.013 0.000 2.084 356 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 356 Q C 2.321 178.397 176.000 0.126 0.000 0.978 356 Q CA 1.021 56.857 55.803 0.055 0.000 0.844 356 Q CB -0.116 28.644 28.738 0.037 0.000 0.898 356 Q HN 0.213 nan 8.270 nan 0.000 0.426 357 L N 0.710 122.047 121.223 0.190 0.000 2.012 357 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 357 L C 2.019 179.022 176.870 0.221 0.000 1.073 357 L CA 1.641 56.643 54.840 0.271 0.000 0.748 357 L CB -0.287 41.989 42.059 0.362 0.000 0.891 357 L HN 0.212 nan 8.230 nan 0.000 0.431 358 I N -0.572 120.083 120.570 0.141 0.000 2.264 358 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 358 I C 2.389 178.550 176.117 0.073 0.000 1.111 358 I CA 1.476 62.827 61.300 0.085 0.000 1.382 358 I CB -0.418 37.598 38.000 0.026 0.000 1.060 358 I HN 0.404 nan 8.210 nan 0.000 0.418 359 E N 0.906 121.151 120.200 0.076 0.000 2.072 359 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 359 E C 2.384 179.053 176.600 0.116 0.000 0.985 359 E CA 1.252 57.695 56.400 0.072 0.000 0.801 359 E CB -0.171 29.566 29.700 0.062 0.000 0.750 359 E HN 0.516 nan 8.360 nan 0.000 0.452 360 A N 1.329 124.254 122.820 0.174 0.000 1.877 360 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 360 A C 2.189 179.958 177.584 0.309 0.000 1.186 360 A CA 1.198 53.391 52.037 0.260 0.000 0.620 360 A CB -0.655 18.539 19.000 0.322 0.000 0.822 360 A HN 0.136 nan 8.150 nan 0.000 0.443 361 I N -0.865 119.849 120.570 0.240 0.000 2.127 361 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 361 I C 2.791 178.830 176.117 -0.130 0.000 1.075 361 I CA 1.635 62.938 61.300 0.005 0.000 1.334 361 I CB -0.346 37.625 38.000 -0.049 0.000 1.040 361 I HN 0.372 nan 8.210 nan 0.000 0.405 362 S N 0.785 116.469 115.700 -0.028 0.000 2.419 362 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 362 S C 1.491 176.095 174.600 0.006 0.000 1.019 362 S CA 1.421 59.603 58.200 -0.030 0.000 0.982 362 S CB -0.281 62.920 63.200 0.002 0.000 0.789 362 S HN 0.412 nan 8.310 nan 0.000 0.490 363 N N 0.484 119.222 118.700 0.063 0.000 2.270 363 N HA 0.192 4.932 4.740 -0.000 0.000 0.198 363 N C 1.041 176.658 175.510 0.179 0.000 1.117 363 N CA 0.715 53.826 53.050 0.101 0.000 0.845 363 N CB 0.227 38.778 38.487 0.106 0.000 0.980 363 N HN 0.453 nan 8.380 nan 0.000 0.486 364 G N 1.478 110.373 108.800 0.158 0.000 2.203 364 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 364 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 364 G C -0.199 175.150 174.900 0.748 0.000 1.012 364 G CA 0.406 45.719 45.100 0.355 0.000 0.749 364 G HN 0.382 nan 8.290 nan 0.000 0.512 365 D N -0.482 120.276 120.400 0.597 0.000 2.517 365 D HA 0.318 4.958 4.640 -0.000 0.000 0.220 365 D C 1.165 177.772 176.300 0.512 0.000 1.158 365 D CA -1.052 53.239 54.000 0.485 0.000 0.992 365 D CB -0.499 40.474 40.800 0.289 0.000 1.058 365 D HN 0.092 nan 8.370 nan 0.000 0.516 366 F N 2.492 122.623 119.950 0.301 0.000 2.216 366 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 366 F C 1.697 177.479 175.800 -0.029 0.000 1.085 366 F CA 1.279 59.144 58.000 -0.225 0.000 1.326 366 F CB 0.307 39.194 39.000 -0.189 0.000 1.027 366 F HN 0.273 nan 8.300 nan 0.000 0.497 367 E N -0.136 120.109 120.200 0.075 0.000 2.031 367 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 367 E C 2.451 179.014 176.600 -0.061 0.000 0.994 367 E CA 1.803 58.190 56.400 -0.023 0.000 0.800 367 E CB -0.656 29.083 29.700 0.066 0.000 0.752 367 E HN 0.239 nan 8.360 nan 0.000 0.447 368 S N -0.191 115.529 115.700 0.034 0.000 2.382 368 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 368 S C 1.715 176.332 174.600 0.029 0.000 1.027 368 S CA 1.118 59.349 58.200 0.051 0.000 0.991 368 S CB -0.449 62.820 63.200 0.114 0.000 0.823 368 S HN 0.323 nan 8.310 nan 0.000 0.469 369 Y N 2.946 123.166 120.300 -0.133 0.000 2.070 369 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 369 Y C 2.937 178.663 175.900 -0.290 0.000 1.148 369 Y CA 2.045 60.026 58.100 -0.200 0.000 1.125 369 Y CB -1.235 36.983 38.460 -0.404 0.000 0.975 369 Y HN 0.414 nan 8.280 nan 0.000 0.492 370 T N -1.615 112.624 114.554 -0.525 0.000 2.759 370 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 370 T C 2.003 176.533 174.700 -0.283 0.000 1.042 370 T CA 1.562 63.359 62.100 -0.504 0.000 1.140 370 T CB -0.387 68.163 68.868 -0.531 0.000 0.864 370 T HN 0.150 nan 8.240 nan 0.000 0.455 371 K N 0.868 121.154 120.400 -0.190 0.000 2.152 371 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 371 K C 2.059 178.627 176.600 -0.053 0.000 1.048 371 K CA 1.223 57.459 56.287 -0.086 0.000 0.933 371 K CB -0.320 32.157 32.500 -0.039 0.000 0.721 371 K HN 0.530 nan 8.250 nan 0.000 0.447 372 M N -0.643 118.906 119.600 -0.086 0.000 2.495 372 M HA 0.012 4.492 4.480 -0.000 0.000 0.237 372 M C 0.229 176.486 176.300 -0.072 0.000 1.131 372 M CA -0.005 55.303 55.300 0.014 0.000 1.032 372 M CB 0.477 33.131 32.600 0.090 0.000 1.513 372 M HN -0.105 nan 8.290 nan 0.000 0.488 373 C N 1.061 120.223 119.300 -0.230 0.000 2.411 373 C HA 0.374 4.834 4.460 -0.000 0.000 0.330 373 C C 0.321 175.254 174.990 -0.095 0.000 1.224 373 C CA -1.533 57.346 59.018 -0.231 0.000 1.770 373 C CB 1.187 28.682 27.740 -0.408 0.000 2.297 373 C HN 0.340 nan 8.230 nan 0.000 0.507 374 D N 2.351 122.731 120.400 -0.033 0.000 2.382 374 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 374 D C -1.532 174.768 176.300 -0.000 0.000 1.120 374 D CA -1.190 52.816 54.000 0.010 0.000 0.890 374 D CB 1.457 42.282 40.800 0.043 0.000 1.201 374 D HN 0.210 nan 8.370 nan 0.000 0.433 375 P HA -0.034 nan 4.420 nan 0.000 0.217 375 P C 0.847 178.163 177.300 0.026 0.000 1.148 375 P CA 1.134 64.243 63.100 0.016 0.000 0.828 375 P CB 0.174 31.883 31.700 0.015 0.000 0.783 376 G N -1.324 107.485 108.800 0.015 0.000 3.440 376 G HA2 0.131 4.091 3.960 -0.000 0.000 0.263 376 G HA3 0.131 4.091 3.960 -0.000 0.000 0.263 376 G C 0.249 175.153 174.900 0.006 0.000 1.236 376 G CA -0.353 44.751 45.100 0.006 0.000 0.927 376 G HN 0.200 nan 8.290 nan 0.000 0.530 377 M N 1.229 120.846 119.600 0.028 0.000 2.250 377 M HA 0.173 4.653 4.480 -0.000 0.000 0.337 377 M C -0.502 175.819 176.300 0.034 0.000 1.161 377 M CA 0.817 56.142 55.300 0.041 0.000 1.088 377 M CB 0.631 33.268 32.600 0.062 0.000 1.639 377 M HN 0.007 nan 8.290 nan 0.000 0.447 378 T N 3.790 118.353 114.554 0.015 0.000 2.885 378 T HA 0.862 5.212 4.350 -0.000 0.000 0.285 378 T C -1.327 173.299 174.700 -0.125 0.000 1.019 378 T CA -0.551 61.518 62.100 -0.052 0.000 1.010 378 T CB 1.509 70.319 68.868 -0.096 0.000 1.022 378 T HN 0.812 nan 8.240 nan 0.000 0.466 379 A N 2.444 125.049 122.820 -0.358 0.000 2.589 379 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 379 A C -1.826 175.389 177.584 -0.615 0.000 1.062 379 A CA -0.643 50.948 52.037 -0.744 0.000 0.686 379 A CB 1.111 19.430 19.000 -1.135 0.000 1.282 379 A HN 0.785 nan 8.150 nan 0.000 0.404 380 F N 1.197 120.829 119.950 -0.529 0.000 2.477 380 F HA 0.581 5.108 4.527 -0.000 0.000 0.335 380 F C 0.373 176.028 175.800 -0.243 0.000 1.130 380 F CA -0.114 57.641 58.000 -0.409 0.000 0.948 380 F CB 1.924 40.493 39.000 -0.719 0.000 1.154 380 F HN 0.813 nan 8.300 nan 0.000 0.439 381 E N 3.776 124.049 120.200 0.121 0.000 2.388 381 E HA 0.326 4.676 4.350 -0.000 0.000 0.280 381 E C -2.840 173.842 176.600 0.138 0.000 1.019 381 E CA -2.056 54.454 56.400 0.183 0.000 0.806 381 E CB 2.061 31.942 29.700 0.302 0.000 1.246 381 E HN 0.118 nan 8.360 nan 0.000 0.443 382 P HA -0.216 nan 4.420 nan 0.000 0.216 382 P C 0.455 177.811 177.300 0.094 0.000 1.154 382 P CA 1.600 64.746 63.100 0.076 0.000 0.865 382 P CB 0.154 31.885 31.700 0.051 0.000 0.789 383 E N -0.802 119.476 120.200 0.129 0.000 2.333 383 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 383 E C 1.755 178.571 176.600 0.359 0.000 1.007 383 E CA 1.103 57.625 56.400 0.203 0.000 0.845 383 E CB -0.697 29.085 29.700 0.137 0.000 0.766 383 E HN 0.220 nan 8.360 nan 0.000 0.507 384 A N 0.364 123.322 122.820 0.229 0.000 2.307 384 A HA 0.179 4.498 4.320 -0.000 0.000 0.218 384 A C 0.540 178.140 177.584 0.027 0.000 1.228 384 A CA -0.235 51.828 52.037 0.043 0.000 0.857 384 A CB -0.448 18.425 19.000 -0.212 0.000 0.897 384 A HN 0.262 nan 8.150 nan 0.000 0.495 385 L N -1.689 119.572 121.223 0.063 0.000 3.739 385 L HA -0.326 4.014 4.340 -0.000 0.000 0.442 385 L C 1.277 178.149 176.870 0.003 0.000 1.241 385 L CA 0.424 55.284 54.840 0.032 0.000 0.819 385 L CB -2.277 39.804 42.059 0.037 0.000 1.679 385 L HN 0.891 nan 8.230 nan 0.000 0.889 386 G N -1.750 107.044 108.800 -0.009 0.000 2.179 386 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 386 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 386 G C 0.270 175.177 174.900 0.012 0.000 0.977 386 G CA 0.377 45.453 45.100 -0.042 0.000 0.641 386 G HN 0.522 nan 8.290 nan 0.000 0.533 387 N N -0.095 118.626 118.700 0.035 0.000 2.456 387 N HA 0.485 5.225 4.740 -0.000 0.000 0.296 387 N C -0.266 175.287 175.510 0.072 0.000 1.102 387 N CA -0.560 52.513 53.050 0.038 0.000 0.924 387 N CB 1.891 40.340 38.487 -0.064 0.000 1.186 387 N HN 0.248 nan 8.380 nan 0.000 0.492 388 L N 2.296 123.524 121.223 0.009 0.000 2.278 388 L HA 0.280 4.620 4.340 -0.000 0.000 0.287 388 L C -0.677 175.997 176.870 -0.327 0.000 1.072 388 L CA -0.489 54.142 54.840 -0.348 0.000 0.819 388 L CB 0.608 42.372 42.059 -0.491 0.000 1.176 388 L HN 0.125 nan 8.230 nan 0.000 0.435 389 V N 5.171 124.849 119.914 -0.393 0.000 2.617 389 V HA 0.386 4.505 4.120 -0.000 0.000 0.298 389 V C -0.044 175.910 176.094 -0.233 0.000 1.048 389 V CA -0.656 61.416 62.300 -0.379 0.000 0.964 389 V CB 1.910 33.337 31.823 -0.661 0.000 1.004 389 V HN 0.738 nan 8.190 nan 0.000 0.466 390 E N 1.453 121.568 120.200 -0.141 0.000 2.244 390 E HA 0.639 4.989 4.350 -0.000 0.000 0.266 390 E C 0.184 176.809 176.600 0.041 0.000 0.914 390 E CA 0.028 56.398 56.400 -0.050 0.000 0.794 390 E CB 2.097 31.764 29.700 -0.055 0.000 1.210 390 E HN 1.069 nan 8.360 nan 0.000 0.414 391 G N 0.495 109.349 108.800 0.090 0.000 2.855 391 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.352 391 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.352 391 G C -0.012 175.070 174.900 0.304 0.000 1.415 391 G CA -0.452 44.738 45.100 0.150 0.000 0.871 391 G HN 0.373 nan 8.290 nan 0.000 0.543 392 L N -0.061 121.362 121.223 0.332 0.000 2.554 392 L HA 0.252 4.592 4.340 -0.000 0.000 0.225 392 L C 2.209 179.398 176.870 0.531 0.000 1.104 392 L CA 1.407 56.578 54.840 0.552 0.000 0.866 392 L CB -0.042 42.257 42.059 0.399 0.000 1.047 392 L HN 0.735 nan 8.230 nan 0.000 0.468 393 D N 0.242 120.837 120.400 0.325 0.000 2.133 393 D HA -0.326 4.314 4.640 -0.000 0.000 0.195 393 D C 2.075 178.462 176.300 0.145 0.000 0.997 393 D CA 1.507 55.632 54.000 0.209 0.000 0.840 393 D CB -0.058 40.825 40.800 0.138 0.000 0.947 393 D HN 0.289 nan 8.370 nan 0.000 0.452 394 F N -0.053 119.873 119.950 -0.039 0.000 2.293 394 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 394 F C 2.128 177.829 175.800 -0.164 0.000 1.086 394 F CA 1.390 59.281 58.000 -0.182 0.000 1.375 394 F CB -0.032 38.793 39.000 -0.292 0.000 1.045 394 F HN 0.154 nan 8.300 nan 0.000 0.516 395 H N -0.513 118.781 119.070 0.373 0.000 2.448 395 H HA 0.018 4.574 4.556 -0.000 0.000 0.292 395 H C 2.314 177.767 175.328 0.209 0.000 1.035 395 H CA 0.995 57.302 56.048 0.430 0.000 1.349 395 H CB -0.505 29.667 29.762 0.683 0.000 1.425 395 H HN 0.291 nan 8.280 nan 0.000 0.539 396 R N 0.654 121.170 120.500 0.026 0.000 2.133 396 R HA -0.216 4.124 4.340 -0.000 0.000 0.247 396 R C 2.045 178.102 176.300 -0.405 0.000 1.151 396 R CA 1.485 57.179 56.100 -0.677 0.000 0.971 396 R CB -0.505 29.410 30.300 -0.640 0.000 0.866 396 R HN 0.159 nan 8.270 nan 0.000 0.447 397 F N 0.351 119.999 119.950 -0.503 0.000 2.126 397 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 397 F C 1.336 176.775 175.800 -0.601 0.000 1.096 397 F CA 1.727 59.348 58.000 -0.631 0.000 1.255 397 F CB -0.320 38.139 39.000 -0.901 0.000 0.997 397 F HN 0.074 nan 8.300 nan 0.000 0.479 398 Y N -2.263 117.992 120.300 -0.075 0.000 2.578 398 Y HA -0.072 4.478 4.550 -0.000 0.000 0.297 398 Y C 1.557 177.256 175.900 -0.335 0.000 1.176 398 Y CA 0.075 58.062 58.100 -0.188 0.000 1.315 398 Y CB -0.329 38.093 38.460 -0.065 0.000 1.031 398 Y HN 0.053 nan 8.280 nan 0.000 0.524 399 F N -0.591 119.160 119.950 -0.331 0.000 2.419 399 F HA 0.031 4.558 4.527 -0.000 0.000 0.283 399 F C 2.271 177.514 175.800 -0.927 0.000 1.044 399 F CA 0.650 58.429 58.000 -0.368 0.000 1.376 399 F CB -0.141 38.760 39.000 -0.164 0.000 1.131 399 F HN -0.113 nan 8.300 nan 0.000 0.585 400 E N 0.180 119.935 120.200 -0.741 0.000 2.347 400 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 400 E C 0.548 176.410 176.600 -1.230 0.000 1.008 400 E CA 0.986 56.754 56.400 -1.053 0.000 0.852 400 E CB -0.276 29.086 29.700 -0.565 0.000 0.783 400 E HN 0.135 nan 8.360 nan 0.000 0.505 401 N N 0.171 118.275 118.700 -0.993 0.000 2.467 401 N HA 0.178 4.918 4.740 -0.000 0.000 0.278 401 N C -0.708 174.457 175.510 -0.575 0.000 1.306 401 N CA 0.038 52.599 53.050 -0.814 0.000 0.905 401 N CB 0.880 38.778 38.487 -0.981 0.000 1.236 401 N HN 0.131 nan 8.380 nan 0.000 0.509 402 L N -0.393 120.460 121.223 -0.617 0.000 2.559 402 L HA 0.285 4.625 4.340 -0.000 0.000 0.276 402 L C 0.240 177.090 176.870 -0.033 0.000 1.457 402 L CA -0.203 54.466 54.840 -0.285 0.000 0.708 402 L CB 0.306 42.215 42.059 -0.250 0.000 0.987 402 L HN 0.187 nan 8.230 nan 0.000 0.518 403 W N -0.580 120.676 121.300 -0.074 0.000 2.905 403 W HA -0.010 4.649 4.660 -0.000 0.000 0.251 403 W C 1.903 178.400 176.519 -0.036 0.000 1.305 403 W CA -0.111 57.208 57.345 -0.043 0.000 1.465 403 W CB 0.560 29.998 29.460 -0.036 0.000 1.122 403 W HN 0.290 nan 8.180 nan 0.000 0.659 404 S N 0.271 116.083 115.700 0.186 0.000 2.515 404 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 404 S C 1.393 176.038 174.600 0.076 0.000 0.987 404 S CA 0.572 58.831 58.200 0.098 0.000 0.936 404 S CB -0.220 63.007 63.200 0.046 0.000 0.766 404 S HN 0.293 nan 8.310 nan 0.000 0.528 405 R N 1.820 122.370 120.500 0.083 0.000 2.357 405 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 405 R C 0.557 176.898 176.300 0.068 0.000 1.047 405 R CA 0.628 56.758 56.100 0.051 0.000 1.034 405 R CB -0.158 30.160 30.300 0.030 0.000 0.875 405 R HN 0.341 nan 8.270 nan 0.000 0.473 406 N N -1.152 117.598 118.700 0.083 0.000 2.184 406 N HA 0.079 4.819 4.740 -0.000 0.000 0.206 406 N C 0.425 175.957 175.510 0.038 0.000 1.151 406 N CA 0.172 53.253 53.050 0.052 0.000 0.878 406 N CB 1.239 39.743 38.487 0.028 0.000 1.014 406 N HN -0.021 nan 8.380 nan 0.000 0.512 407 S N 0.403 116.131 115.700 0.046 0.000 2.499 407 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 407 S C 0.723 175.346 174.600 0.038 0.000 1.050 407 S CA 0.352 58.575 58.200 0.038 0.000 0.928 407 S CB 0.543 63.768 63.200 0.041 0.000 0.803 407 S HN 0.283 nan 8.310 nan 0.000 0.506 408 K N 1.897 122.325 120.400 0.047 0.000 2.318 408 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 408 K C -3.591 173.044 176.600 0.060 0.000 0.942 408 K CA -2.531 53.788 56.287 0.053 0.000 0.808 408 K CB 0.032 32.572 32.500 0.066 0.000 1.189 408 K HN -0.208 nan 8.250 nan 0.000 0.428 409 P HA 0.070 nan 4.420 nan 0.000 0.267 409 P C -0.857 176.500 177.300 0.094 0.000 1.205 409 P CA -0.399 62.740 63.100 0.064 0.000 0.765 409 P CB 0.585 32.313 31.700 0.048 0.000 0.828 410 V N 0.896 120.872 119.914 0.103 0.000 2.443 410 V HA 0.491 4.611 4.120 -0.000 0.000 0.293 410 V C -0.690 175.496 176.094 0.154 0.000 1.021 410 V CA -0.735 61.639 62.300 0.124 0.000 0.848 410 V CB 1.401 33.273 31.823 0.081 0.000 0.998 410 V HN 0.509 nan 8.190 nan 0.000 0.424 411 H N 2.344 121.448 119.070 0.057 0.000 2.466 411 H HA 0.777 5.333 4.556 -0.000 0.000 0.338 411 H C -0.353 175.004 175.328 0.047 0.000 1.091 411 H CA 0.157 56.229 56.048 0.041 0.000 1.207 411 H CB 1.974 31.753 29.762 0.029 0.000 1.466 411 H HN 0.834 nan 8.280 nan 0.000 0.493 412 T N 4.314 118.570 114.554 -0.496 0.000 2.856 412 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 412 T C -0.701 173.731 174.700 -0.447 0.000 1.008 412 T CA -0.658 61.245 62.100 -0.327 0.000 0.997 412 T CB 1.243 70.019 68.868 -0.153 0.000 0.992 412 T HN 0.652 nan 8.240 nan 0.000 0.454 413 T N 2.824 117.251 114.554 -0.211 0.000 2.848 413 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 413 T C -0.371 174.299 174.700 -0.050 0.000 0.995 413 T CA -0.517 61.506 62.100 -0.128 0.000 0.970 413 T CB 0.824 69.669 68.868 -0.038 0.000 0.976 413 T HN 0.422 nan 8.240 nan 0.000 0.441 414 I N 3.969 124.499 120.570 -0.068 0.000 2.328 414 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 414 I C -0.463 175.661 176.117 0.012 0.000 1.012 414 I CA -0.601 60.662 61.300 -0.061 0.000 1.195 414 I CB 0.824 38.670 38.000 -0.257 0.000 1.350 414 I HN 0.322 nan 8.210 nan 0.000 0.464 415 L N 5.843 127.124 121.223 0.096 0.000 2.331 415 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 415 L C 0.710 177.659 176.870 0.132 0.000 1.022 415 L CA -0.798 54.096 54.840 0.090 0.000 0.812 415 L CB 1.074 43.182 42.059 0.082 0.000 1.257 415 L HN 0.633 nan 8.230 nan 0.000 0.435 416 N N 0.993 119.757 118.700 0.105 0.000 2.699 416 N HA -0.130 4.609 4.740 -0.000 0.000 0.256 416 N C -2.480 173.183 175.510 0.255 0.000 0.993 416 N CA -0.014 53.128 53.050 0.153 0.000 0.759 416 N CB -0.893 37.693 38.487 0.165 0.000 0.906 416 N HN 0.279 nan 8.380 nan 0.000 0.541 417 P HA 0.104 nan 4.420 nan 0.000 0.269 417 P C -0.741 176.614 177.300 0.092 0.000 1.209 417 P CA 0.697 63.898 63.100 0.169 0.000 0.776 417 P CB 0.419 32.138 31.700 0.032 0.000 0.876 418 H N 1.892 120.987 119.070 0.042 0.000 3.018 418 H HA 0.334 4.890 4.556 -0.000 0.000 0.334 418 H C -0.658 174.619 175.328 -0.085 0.000 0.983 418 H CA -0.476 55.541 56.048 -0.052 0.000 1.363 418 H CB 1.154 30.884 29.762 -0.052 0.000 1.668 418 H HN 0.220 nan 8.280 nan 0.000 0.513 419 I N 3.359 123.876 120.570 -0.089 0.000 2.460 419 I HA 0.173 4.343 4.170 -0.000 0.000 0.298 419 I C 0.190 176.186 176.117 -0.200 0.000 0.989 419 I CA -0.357 60.902 61.300 -0.069 0.000 1.173 419 I CB 1.136 39.102 38.000 -0.056 0.000 1.338 419 I HN 0.482 nan 8.210 nan 0.000 0.456 420 H N 6.317 125.441 119.070 0.090 0.000 2.646 420 H HA 0.488 5.044 4.556 -0.000 0.000 0.328 420 H C -0.936 174.442 175.328 0.082 0.000 0.998 420 H CA -0.561 55.539 56.048 0.086 0.000 1.225 420 H CB 1.588 31.409 29.762 0.098 0.000 1.457 420 H HN 0.328 nan 8.280 nan 0.000 0.505 421 L N 4.422 125.748 121.223 0.171 0.000 2.312 421 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 421 L C 0.195 177.158 176.870 0.156 0.000 1.070 421 L CA -0.347 54.578 54.840 0.141 0.000 0.805 421 L CB 0.834 42.951 42.059 0.096 0.000 1.174 421 L HN 0.467 nan 8.230 nan 0.000 0.434 422 M N 3.320 123.022 119.600 0.169 0.000 1.956 422 M HA 0.489 4.969 4.480 -0.000 0.000 0.256 422 M C 0.131 176.525 176.300 0.156 0.000 0.869 422 M CA -0.345 55.045 55.300 0.150 0.000 0.886 422 M CB 1.704 34.396 32.600 0.154 0.000 1.739 422 M HN 0.776 nan 8.290 nan 0.000 0.381 423 G N 0.985 109.861 108.800 0.126 0.000 2.796 423 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.571 423 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.571 423 G C -0.300 174.681 174.900 0.135 0.000 1.370 423 G CA -0.496 44.672 45.100 0.114 0.000 0.856 423 G HN 0.684 nan 8.290 nan 0.000 0.538 424 D N 0.367 120.826 120.400 0.099 0.000 2.348 424 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 424 D C 1.580 177.927 176.300 0.079 0.000 0.998 424 D CA 1.055 55.113 54.000 0.097 0.000 0.873 424 D CB 0.323 41.145 40.800 0.037 0.000 0.925 424 D HN 0.505 nan 8.370 nan 0.000 0.524 425 E N -0.063 120.168 120.200 0.052 0.000 2.538 425 E HA 0.078 4.428 4.350 -0.000 0.000 0.207 425 E C 0.192 176.880 176.600 0.147 0.000 1.002 425 E CA -0.003 56.324 56.400 -0.122 0.000 0.952 425 E CB 1.027 30.590 29.700 -0.229 0.000 1.031 425 E HN -0.050 nan 8.360 nan 0.000 0.476 426 S N 0.514 116.446 115.700 0.387 0.000 2.672 426 S HA 0.741 5.211 4.470 -0.000 0.000 0.291 426 S C -1.053 173.795 174.600 0.413 0.000 1.145 426 S CA -0.356 58.133 58.200 0.481 0.000 1.013 426 S CB 1.375 64.791 63.200 0.360 0.000 1.017 426 S HN 0.118 nan 8.310 nan 0.000 0.487 427 A N 2.476 125.538 122.820 0.405 0.000 2.515 427 A HA 0.873 5.193 4.320 -0.000 0.000 0.296 427 A C -0.926 176.831 177.584 0.289 0.000 1.094 427 A CA -0.745 51.428 52.037 0.228 0.000 0.718 427 A CB 1.490 20.455 19.000 -0.058 0.000 1.307 427 A HN 1.329 nan 8.150 nan 0.000 0.408 428 C N 1.900 121.359 119.300 0.264 0.000 2.446 428 C HA 0.783 5.243 4.460 -0.000 0.000 0.329 428 C C -1.040 174.129 174.990 0.297 0.000 1.166 428 C CA -0.437 58.755 59.018 0.291 0.000 1.341 428 C CB -0.511 27.386 27.740 0.261 0.000 1.970 428 C HN 0.867 nan 8.230 nan 0.000 0.452 429 I N 5.637 126.395 120.570 0.313 0.000 2.465 429 I HA 0.758 4.928 4.170 -0.000 0.000 0.291 429 I C -0.263 176.033 176.117 0.297 0.000 1.014 429 I CA -0.110 61.375 61.300 0.309 0.000 1.093 429 I CB 1.730 39.936 38.000 0.343 0.000 1.267 429 I HN 0.886 nan 8.210 nan 0.000 0.431 430 A N 7.120 130.102 122.820 0.270 0.000 2.356 430 A HA 0.809 5.129 4.320 -0.000 0.000 0.310 430 A C -1.593 176.109 177.584 0.197 0.000 1.075 430 A CA -0.331 51.779 52.037 0.121 0.000 0.746 430 A CB 0.954 20.005 19.000 0.085 0.000 1.221 430 A HN 0.771 nan 8.150 nan 0.000 0.443 431 Y N 0.473 120.817 120.300 0.073 0.000 2.670 431 Y HA 0.736 5.285 4.550 -0.000 0.000 0.334 431 Y C -1.084 174.841 175.900 0.041 0.000 1.185 431 Y CA -1.790 56.350 58.100 0.066 0.000 1.053 431 Y CB 0.805 39.302 38.460 0.062 0.000 1.298 431 Y HN 0.392 nan 8.280 nan 0.000 0.459 432 I N 2.809 123.505 120.570 0.210 0.000 2.365 432 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 432 I C -0.083 176.183 176.117 0.247 0.000 1.004 432 I CA -0.388 60.985 61.300 0.122 0.000 1.311 432 I CB 1.321 39.376 38.000 0.092 0.000 1.401 432 I HN 0.738 nan 8.210 nan 0.000 0.491 433 R N 7.296 127.907 120.500 0.184 0.000 2.265 433 R HA 0.592 4.932 4.340 -0.000 0.000 0.328 433 R C -1.178 175.186 176.300 0.108 0.000 0.969 433 R CA -0.459 55.768 56.100 0.212 0.000 0.832 433 R CB 0.847 31.291 30.300 0.241 0.000 1.139 433 R HN 0.565 nan 8.270 nan 0.000 0.457 434 I N 3.880 124.499 120.570 0.081 0.000 2.354 434 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 434 I C -0.319 175.830 176.117 0.054 0.000 0.989 434 I CA -0.639 60.700 61.300 0.065 0.000 1.188 434 I CB 2.250 40.285 38.000 0.057 0.000 1.342 434 I HN 0.564 nan 8.210 nan 0.000 0.457 435 T N 5.718 120.327 114.554 0.091 0.000 2.792 435 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 435 T C -0.479 174.343 174.700 0.203 0.000 0.990 435 T CA -0.668 61.506 62.100 0.124 0.000 0.960 435 T CB 1.381 70.323 68.868 0.124 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.660 122.566 119.800 0.176 0.000 2.347 436 Q HA 0.552 4.892 4.340 -0.000 0.000 0.262 436 Q C -1.137 174.971 176.000 0.179 0.000 0.980 436 Q CA -0.836 55.041 55.803 0.124 0.000 0.867 436 Q CB 1.353 30.162 28.738 0.119 0.000 1.242 436 Q HN 0.823 nan 8.270 nan 0.000 0.453 437 Y N -0.011 120.310 120.300 0.035 0.000 2.638 437 Y HA 0.670 5.219 4.550 -0.000 0.000 0.339 437 Y C -1.052 174.861 175.900 0.021 0.000 1.084 437 Y CA -1.255 56.861 58.100 0.027 0.000 1.068 437 Y CB 1.030 39.499 38.460 0.016 0.000 1.294 437 Y HN 0.357 nan 8.280 nan 0.000 0.480 438 L N 0.035 121.323 121.223 0.109 0.000 2.674 438 L HA 0.374 4.714 4.340 -0.000 0.000 0.182 438 L C -0.089 176.846 176.870 0.107 0.000 1.867 438 L CA -0.273 54.581 54.840 0.022 0.000 2.994 438 L CB 0.005 42.089 42.059 0.041 0.000 2.945 438 L HN 0.942 nan 8.230 nan 0.000 0.729 439 D N -1.086 119.365 120.400 0.086 0.000 4.111 439 D HA -0.299 4.341 4.640 -0.000 0.000 0.290 439 D C 0.324 176.668 176.300 0.074 0.000 2.255 439 D CA 1.491 55.542 54.000 0.085 0.000 1.109 439 D CB -0.303 40.562 40.800 0.107 0.000 1.034 439 D HN 1.060 nan 8.370 nan 0.000 1.222 440 A N -1.407 121.454 122.820 0.070 0.000 3.168 440 A HA 0.305 4.625 4.320 -0.000 0.000 0.249 440 A C 1.609 179.213 177.584 0.033 0.000 1.280 440 A CA 1.678 53.749 52.037 0.055 0.000 1.128 440 A CB -1.994 17.043 19.000 0.063 0.000 1.160 440 A HN 2.278 nan 8.150 nan 0.000 0.900 441 G N -2.549 106.269 108.800 0.031 0.000 2.245 441 G HA2 0.539 4.499 3.960 -0.000 0.000 0.116 441 G HA3 0.539 4.499 3.960 -0.000 0.000 0.116 441 G C 0.935 175.844 174.900 0.015 0.000 1.054 441 G CA 0.851 45.963 45.100 0.020 0.000 0.728 441 G HN 2.653 nan 8.290 nan 0.000 0.483 442 G N -0.753 108.060 108.800 0.022 0.000 2.187 442 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 442 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 442 G C 0.532 175.430 174.900 -0.002 0.000 1.000 442 G CA 0.665 45.774 45.100 0.014 0.000 0.718 442 G HN 1.311 nan 8.290 nan 0.000 0.519 443 I N 0.956 121.520 120.570 -0.009 0.000 2.474 443 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 443 I C -2.042 174.024 176.117 -0.085 0.000 1.048 443 I CA -2.257 59.022 61.300 -0.036 0.000 1.383 443 I CB 1.480 39.462 38.000 -0.029 0.000 1.412 443 I HN -0.138 nan 8.210 nan 0.000 0.531 444 P HA 0.372 nan 4.420 nan 0.000 0.287 444 P C -1.067 176.087 177.300 -0.244 0.000 1.294 444 P CA -0.357 62.643 63.100 -0.167 0.000 0.776 444 P CB 0.726 32.364 31.700 -0.103 0.000 0.889 445 R N 1.643 121.854 120.500 -0.482 0.000 2.837 445 R HA 0.717 5.057 4.340 -0.000 0.000 0.271 445 R C -0.721 175.240 176.300 -0.565 0.000 0.993 445 R CA -0.696 55.100 56.100 -0.507 0.000 0.931 445 R CB 2.152 32.144 30.300 -0.513 0.000 1.206 445 R HN 0.255 nan 8.270 nan 0.000 0.474 446 T N 0.739 115.164 114.554 -0.216 0.000 2.861 446 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 446 T C -1.034 173.739 174.700 0.122 0.000 1.003 446 T CA -0.651 61.434 62.100 -0.026 0.000 0.977 446 T CB 1.829 70.694 68.868 -0.005 0.000 0.996 446 T HN 0.656 nan 8.240 nan 0.000 0.448 447 A N 2.731 125.686 122.820 0.225 0.000 2.365 447 A HA 0.807 5.127 4.320 -0.000 0.000 0.318 447 A C -0.654 176.993 177.584 0.106 0.000 1.091 447 A CA -0.743 51.403 52.037 0.181 0.000 0.763 447 A CB 1.613 20.737 19.000 0.207 0.000 1.248 447 A HN 0.725 nan 8.150 nan 0.000 0.442 448 Q N 0.646 120.489 119.800 0.071 0.000 2.377 448 Q HA 0.702 5.042 4.340 -0.000 0.000 0.271 448 Q C -0.987 175.035 176.000 0.036 0.000 1.077 448 Q CA -0.487 55.348 55.803 0.053 0.000 0.820 448 Q CB 1.863 30.626 28.738 0.042 0.000 1.347 448 Q HN 1.075 nan 8.270 nan 0.000 0.444 449 S N 1.596 117.315 115.700 0.030 0.000 2.535 449 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 449 S C -1.481 173.106 174.600 -0.022 0.000 1.149 449 S CA -1.030 57.176 58.200 0.010 0.000 0.888 449 S CB 1.637 64.847 63.200 0.018 0.000 1.110 449 S HN 0.578 nan 8.310 nan 0.000 0.463 450 E N 1.483 121.651 120.200 -0.054 0.000 2.200 450 E HA 0.515 4.865 4.350 -0.000 0.000 0.283 450 E C -0.534 175.957 176.600 -0.182 0.000 1.015 450 E CA -0.332 55.996 56.400 -0.120 0.000 0.819 450 E CB 0.938 30.570 29.700 -0.112 0.000 1.081 450 E HN 0.626 nan 8.360 nan 0.000 0.397 451 E N 1.556 121.532 120.200 -0.373 0.000 2.266 451 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 451 E C -0.828 175.503 176.600 -0.447 0.000 0.879 451 E CA -0.900 55.254 56.400 -0.410 0.000 0.762 451 E CB 2.244 31.628 29.700 -0.527 0.000 1.199 451 E HN 0.258 nan 8.360 nan 0.000 0.422 452 T N 2.451 116.905 114.554 -0.167 0.000 2.841 452 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 452 T C -0.631 174.085 174.700 0.026 0.000 0.991 452 T CA -0.864 61.206 62.100 -0.049 0.000 0.966 452 T CB 0.829 69.708 68.868 0.019 0.000 0.962 452 T HN 0.145 nan 8.240 nan 0.000 0.438 453 R N 2.363 122.901 120.500 0.062 0.000 2.480 453 R HA 0.583 4.923 4.340 -0.000 0.000 0.306 453 R C -1.233 175.032 176.300 -0.059 0.000 0.958 453 R CA -0.699 55.374 56.100 -0.046 0.000 0.861 453 R CB 2.036 32.297 30.300 -0.064 0.000 1.171 453 R HN 0.387 nan 8.270 nan 0.000 0.445 454 V N 3.645 123.494 119.914 -0.108 0.000 2.347 454 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 454 V C -0.652 175.419 176.094 -0.039 0.000 1.021 454 V CA -0.780 61.543 62.300 0.038 0.000 0.847 454 V CB 0.934 32.850 31.823 0.154 0.000 0.990 454 V HN 0.595 nan 8.190 nan 0.000 0.444 455 W N 3.535 124.953 121.300 0.197 0.000 2.469 455 W HA 0.569 5.229 4.660 -0.000 0.000 0.320 455 W C 0.171 176.997 176.519 0.512 0.000 1.086 455 W CA -0.345 57.172 57.345 0.287 0.000 1.211 455 W CB 0.848 30.359 29.460 0.085 0.000 1.298 455 W HN 0.526 nan 8.180 nan 0.000 0.525 456 H N 2.747 122.234 119.070 0.694 0.000 2.689 456 H HA 0.375 4.931 4.556 -0.000 0.000 0.346 456 H C -0.760 174.732 175.328 0.274 0.000 1.037 456 H CA -1.210 55.109 56.048 0.451 0.000 1.234 456 H CB 1.397 31.297 29.762 0.229 0.000 1.572 456 H HN 0.353 nan 8.280 nan 0.000 0.524 457 R N 3.709 123.841 120.500 -0.613 0.000 2.248 457 R HA 0.157 4.497 4.340 -0.000 0.000 0.328 457 R C -0.646 175.264 176.300 -0.651 0.000 1.067 457 R CA -0.255 55.291 56.100 -0.923 0.000 0.924 457 R CB 0.094 29.600 30.300 -1.324 0.000 1.013 457 R HN 0.602 nan 8.270 nan 0.000 0.454 458 R N 3.812 124.102 120.500 -0.351 0.000 2.476 458 R HA 0.175 4.515 4.340 -0.000 0.000 0.305 458 R C -0.948 175.262 176.300 -0.150 0.000 0.965 458 R CA -0.368 55.622 56.100 -0.183 0.000 0.867 458 R CB 0.877 31.166 30.300 -0.019 0.000 1.176 458 R HN 0.780 nan 8.270 nan 0.000 0.447 459 D N 3.875 124.194 120.400 -0.135 0.000 2.686 459 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 459 D C 0.780 177.006 176.300 -0.123 0.000 1.160 459 D CA 1.842 55.779 54.000 -0.104 0.000 0.645 459 D CB -0.868 39.895 40.800 -0.061 0.000 1.039 459 D HN 1.080 nan 8.370 nan 0.000 0.423 460 G N -0.133 108.556 108.800 -0.186 0.000 2.490 460 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.214 460 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.214 460 G C 0.265 175.026 174.900 -0.231 0.000 1.151 460 G CA 0.536 45.525 45.100 -0.186 0.000 0.684 460 G HN 0.713 nan 8.290 nan 0.000 0.518 461 K N -0.153 120.141 120.400 -0.176 0.000 2.123 461 K HA 0.589 4.909 4.320 -0.000 0.000 0.259 461 K C -0.591 175.934 176.600 -0.124 0.000 0.960 461 K CA -1.130 55.085 56.287 -0.120 0.000 0.872 461 K CB 1.456 33.952 32.500 -0.006 0.000 1.079 461 K HN 0.215 nan 8.250 nan 0.000 0.440 462 W N 1.820 123.124 121.300 0.006 0.000 2.238 462 W HA 0.168 4.828 4.660 -0.000 0.000 0.321 462 W C 0.100 176.811 176.519 0.320 0.000 1.293 462 W CA -0.061 57.347 57.345 0.104 0.000 1.204 462 W CB 0.955 30.349 29.460 -0.111 0.000 1.167 462 W HN 0.415 nan 8.180 nan 0.000 0.553 463 Q N 2.847 123.062 119.800 0.691 0.000 2.397 463 Q HA 0.454 4.794 4.340 -0.000 0.000 0.275 463 Q C -0.703 175.487 176.000 0.318 0.000 1.090 463 Q CA -1.175 54.902 55.803 0.456 0.000 0.809 463 Q CB 2.705 31.575 28.738 0.221 0.000 1.362 463 Q HN 0.374 nan 8.270 nan 0.000 0.431 464 I N 1.803 122.310 120.570 -0.105 0.000 2.471 464 I HA -0.011 4.159 4.170 -0.000 0.000 0.286 464 I C 0.817 176.880 176.117 -0.091 0.000 1.079 464 I CA 0.102 61.177 61.300 -0.375 0.000 1.398 464 I CB 1.240 38.894 38.000 -0.576 0.000 1.403 464 I HN 0.483 nan 8.210 nan 0.000 0.530 465 V N 6.086 125.989 119.914 -0.018 0.000 3.431 465 V HA 0.089 4.208 4.120 -0.000 0.000 0.253 465 V C -0.272 175.877 176.094 0.092 0.000 1.184 465 V CA 0.697 63.026 62.300 0.048 0.000 1.104 465 V CB -0.066 31.799 31.823 0.071 0.000 0.799 465 V HN 0.882 nan 8.190 nan 0.000 0.462 466 H N -0.355 118.693 119.070 -0.037 0.000 3.094 466 H HA 0.481 5.037 4.556 -0.000 0.000 0.335 466 H C -1.443 173.929 175.328 0.075 0.000 1.254 466 H CA -1.020 55.006 56.048 -0.036 0.000 1.240 466 H CB 1.500 31.224 29.762 -0.064 0.000 1.936 466 H HN 0.118 nan 8.280 nan 0.000 0.536 467 F N 2.088 121.560 119.950 -0.797 0.000 2.631 467 F HA 0.550 5.077 4.527 -0.000 0.000 0.308 467 F C -1.815 173.682 175.800 -0.505 0.000 1.097 467 F CA -0.761 56.907 58.000 -0.555 0.000 0.952 467 F CB 1.669 40.520 39.000 -0.249 0.000 1.307 467 F HN 0.708 nan 8.300 nan 0.000 0.450 468 H N 2.705 121.731 119.070 -0.073 0.000 2.823 468 H HA 0.504 5.060 4.556 -0.000 0.000 0.332 468 H C -1.351 174.063 175.328 0.143 0.000 0.980 468 H CA -0.942 55.126 56.048 0.034 0.000 1.286 468 H CB 1.139 30.960 29.762 0.097 0.000 1.541 468 H HN 0.806 nan 8.280 nan 0.000 0.521 469 R N 3.420 124.209 120.500 0.481 0.000 2.437 469 R HA 0.268 4.608 4.340 -0.000 0.000 0.310 469 R C -1.253 175.188 176.300 0.236 0.000 0.955 469 R CA -0.490 55.780 56.100 0.284 0.000 0.851 469 R CB 1.550 32.032 30.300 0.303 0.000 1.161 469 R HN 0.703 nan 8.270 nan 0.000 0.446 470 S N 2.210 117.962 115.700 0.086 0.000 2.521 470 S HA 0.849 5.319 4.470 -0.000 0.000 0.295 470 S C 0.259 174.871 174.600 0.020 0.000 1.098 470 S CA 0.266 58.499 58.200 0.055 0.000 0.999 470 S CB 2.195 65.387 63.200 -0.013 0.000 1.034 470 S HN 0.951 nan 8.310 nan 0.000 0.483 471 G N 2.385 111.201 108.800 0.026 0.000 2.214 471 G HA2 0.370 4.330 3.960 -0.000 0.000 0.200 471 G HA3 0.370 4.330 3.960 -0.000 0.000 0.200 471 G C 0.269 175.181 174.900 0.020 0.000 1.126 471 G CA 0.272 45.382 45.100 0.016 0.000 1.284 471 G HN 1.728 nan 8.290 nan 0.000 0.493 472 A N -0.376 122.454 122.820 0.017 0.000 1.878 472 A HA 0.803 5.122 4.320 -0.000 0.000 0.188 472 A C -0.718 176.857 177.584 -0.016 0.000 2.104 472 A CA 1.546 53.586 52.037 0.004 0.000 1.140 472 A CB -0.985 18.020 19.000 0.008 0.000 1.057 472 A HN 0.802 nan 8.150 nan 0.000 0.646 473 P HA -0.194 nan 4.420 nan 0.000 0.295 473 P C -0.176 177.071 177.300 -0.087 0.000 1.901 473 P CA 2.579 65.649 63.100 -0.051 0.000 1.713 473 P CB -0.167 31.527 31.700 -0.009 0.000 0.318 474 S N -4.790 110.860 115.700 -0.084 0.000 2.322 474 S HA 0.557 5.027 4.470 -0.000 0.000 0.321 474 S C -0.767 173.756 174.600 -0.129 0.000 0.712 474 S CA -0.426 57.704 58.200 -0.117 0.000 0.793 474 S CB -1.104 61.964 63.200 -0.221 0.000 1.162 474 S HN 0.869 nan 8.310 nan 0.000 0.475 475 V N 0.000 119.854 119.914 -0.100 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556