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 3luc_1_A DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KLGGV 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 440 K HA 0.000 nan 4.320 nan 0.000 0.191 440 K C 0.000 176.564 176.600 -0.059 0.000 0.988 440 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 440 K CB 0.000 32.506 32.500 0.010 0.000 1.064 441 Q N 0.634 120.373 119.800 -0.102 0.000 2.368 441 Q HA 0.337 4.669 4.340 -0.013 0.000 0.237 441 Q C -0.560 175.240 176.000 -0.334 0.000 0.987 441 Q CA -0.602 55.124 55.803 -0.128 0.000 0.896 441 Q CB 0.539 29.237 28.738 -0.067 0.000 1.241 441 Q HN 0.478 nan 8.270 nan 0.000 0.485 442 F N 2.419 122.188 119.950 -0.302 0.000 2.504 442 F HA 0.052 4.571 4.527 -0.014 0.000 0.369 442 F C -0.170 175.440 175.800 -0.317 0.000 1.082 442 F CA -0.176 57.644 58.000 -0.300 0.000 1.216 442 F CB 0.428 39.345 39.000 -0.138 0.000 1.108 442 F HN 0.421 nan 8.300 nan 0.000 0.554 443 H N 3.904 122.585 119.070 -0.648 0.000 2.517 443 H HA 0.248 4.796 4.556 -0.014 0.000 0.317 443 H C 0.356 175.333 175.328 -0.585 0.000 1.080 443 H CA -0.382 55.399 56.048 -0.444 0.000 1.301 443 H CB 1.059 30.637 29.762 -0.306 0.000 1.425 443 H HN 0.655 nan 8.280 nan 0.000 0.471 444 T N -1.367 113.138 114.554 -0.081 0.000 2.881 444 T HA 0.460 4.802 4.350 -0.013 0.000 0.278 444 T C 1.241 175.930 174.700 -0.017 0.000 0.982 444 T CA -0.122 61.983 62.100 0.008 0.000 0.989 444 T CB 1.415 70.352 68.868 0.114 0.000 1.058 444 T HN 0.754 nan 8.240 nan 0.000 0.529 445 G N 0.393 109.198 108.800 0.008 0.000 2.176 445 G HA2 -0.187 3.765 3.960 -0.013 0.000 0.253 445 G HA3 -0.187 3.765 3.960 -0.013 0.000 0.253 445 G C 0.054 174.940 174.900 -0.023 0.000 0.979 445 G CA -0.053 45.045 45.100 -0.004 0.000 0.641 445 G HN 0.910 nan 8.290 nan 0.000 0.530 446 I N 1.222 121.768 120.570 -0.041 0.000 2.371 446 I HA 0.393 4.555 4.170 -0.013 0.000 0.290 446 I C 0.136 176.237 176.117 -0.027 0.000 1.028 446 I CA 0.002 61.273 61.300 -0.050 0.000 1.345 446 I CB 1.026 38.973 38.000 -0.088 0.000 1.407 446 I HN 0.101 nan 8.210 nan 0.000 0.501 447 E N 7.248 127.435 120.200 -0.022 0.000 2.255 447 E HA 0.413 4.755 4.350 -0.013 0.000 0.256 447 E C -0.962 175.630 176.600 -0.014 0.000 0.887 447 E CA -0.475 55.917 56.400 -0.013 0.000 0.782 447 E CB 2.295 31.996 29.700 0.003 0.000 1.214 447 E HN 0.489 nan 8.360 nan 0.000 0.417 448 I N 3.996 124.545 120.570 -0.036 0.000 2.276 448 I HA 0.116 4.278 4.170 -0.013 0.000 0.290 448 I C 1.056 177.206 176.117 0.056 0.000 1.109 448 I CA 0.040 61.321 61.300 -0.031 0.000 1.229 448 I CB 0.343 38.252 38.000 -0.151 0.000 1.452 448 I HN 0.364 nan 8.210 nan 0.000 0.497 449 K N 3.438 123.898 120.400 0.100 0.000 2.202 449 K HA 0.165 4.477 4.320 -0.013 0.000 0.201 449 K C 0.146 176.871 176.600 0.209 0.000 1.051 449 K CA 0.743 57.115 56.287 0.143 0.000 0.977 449 K CB 0.505 33.055 32.500 0.083 0.000 0.792 449 K HN 0.308 nan 8.250 nan 0.000 0.469 450 V N 3.433 123.458 119.914 0.184 0.000 2.326 450 V HA 0.296 4.408 4.120 -0.013 0.000 0.281 450 V C -0.778 175.441 176.094 0.209 0.000 1.015 450 V CA -0.816 61.566 62.300 0.135 0.000 0.823 450 V CB 0.409 32.276 31.823 0.074 0.000 1.009 450 V HN 0.282 nan 8.190 nan 0.000 0.436 451 W N 3.630 124.885 121.300 -0.075 0.000 3.075 451 W HA 0.922 5.570 4.660 -0.020 0.000 0.334 451 W C -1.199 175.267 176.519 -0.089 0.000 1.243 451 W CA -1.285 56.014 57.345 -0.076 0.000 1.170 451 W CB 1.776 31.212 29.460 -0.040 0.000 1.452 451 W HN 0.602 nan 8.180 nan 0.000 0.572 452 A N 2.194 124.996 122.820 -0.030 0.000 2.454 452 A HA 0.860 5.172 4.320 -0.013 0.000 0.302 452 A C -1.547 176.070 177.584 0.056 0.000 1.079 452 A CA -1.012 50.932 52.037 -0.156 0.000 0.731 452 A CB 1.776 20.695 19.000 -0.136 0.000 1.299 452 A HN 0.579 nan 8.150 nan 0.000 0.413 453 I N 1.203 121.795 120.570 0.036 0.000 2.378 453 I HA 0.548 4.710 4.170 -0.013 0.000 0.291 453 I C 0.299 176.539 176.117 0.206 0.000 0.992 453 I CA -0.445 60.945 61.300 0.149 0.000 1.154 453 I CB 1.953 39.986 38.000 0.056 0.000 1.315 453 I HN 0.703 nan 8.210 nan 0.000 0.448 454 A N 5.613 128.584 122.820 0.252 0.000 2.285 454 A HA 0.437 4.749 4.320 -0.013 0.000 0.310 454 A C -0.746 176.931 177.584 0.156 0.000 1.266 454 A CA -0.384 51.806 52.037 0.255 0.000 0.832 454 A CB 0.967 20.277 19.000 0.517 0.000 1.163 454 A HN 0.823 nan 8.150 nan 0.000 0.499 455 C N 3.740 122.975 119.300 -0.109 0.000 2.223 455 C HA 0.613 5.065 4.460 -0.013 0.000 0.324 455 C C 0.479 175.428 174.990 -0.069 0.000 1.196 455 C CA -0.454 58.522 59.018 -0.070 0.000 1.628 455 C CB -1.740 25.822 27.740 -0.296 0.000 2.229 455 C HN 0.821 nan 8.230 nan 0.000 0.486 456 F N 3.561 123.577 119.950 0.110 0.000 2.765 456 F HA 0.295 4.814 4.527 -0.013 0.000 0.302 456 F C 1.671 177.537 175.800 0.108 0.000 1.111 456 F CA 0.310 58.379 58.000 0.115 0.000 1.359 456 F CB -0.133 38.920 39.000 0.089 0.000 1.097 456 F HN 0.715 nan 8.300 nan 0.000 0.577 457 A N 0.867 123.829 122.820 0.237 0.000 2.340 457 A HA 0.455 4.767 4.320 -0.013 0.000 0.268 457 A C -2.331 175.353 177.584 0.167 0.000 1.100 457 A CA -1.479 50.656 52.037 0.163 0.000 0.803 457 A CB -0.245 18.820 19.000 0.109 0.000 1.043 457 A HN -0.098 nan 8.150 nan 0.000 0.488 458 P HA 0.071 nan 4.420 nan 0.000 0.268 458 P C 0.522 177.777 177.300 -0.075 0.000 1.204 458 P CA -0.080 63.016 63.100 -0.008 0.000 0.768 458 P CB 0.606 32.295 31.700 -0.019 0.000 0.842 459 Q N 4.004 123.586 119.800 -0.364 0.000 2.135 459 Q HA -0.244 4.088 4.340 -0.013 0.000 0.204 459 Q C 1.830 177.719 176.000 -0.185 0.000 0.981 459 Q CA 1.548 57.012 55.803 -0.566 0.000 0.856 459 Q CB -0.071 27.996 28.738 -1.118 0.000 0.902 459 Q HN 0.371 nan 8.270 nan 0.000 0.425 460 R N -0.659 119.759 120.500 -0.137 0.000 2.237 460 R HA -0.132 4.200 4.340 -0.013 0.000 0.219 460 R C 1.558 177.853 176.300 -0.007 0.000 1.080 460 R CA 1.538 57.604 56.100 -0.056 0.000 0.995 460 R CB -0.043 30.226 30.300 -0.052 0.000 0.875 460 R HN 0.381 nan 8.270 nan 0.000 0.462 461 Q N -0.324 119.469 119.800 -0.011 0.000 2.390 461 Q HA 0.121 4.453 4.340 -0.013 0.000 0.216 461 Q C 0.196 176.171 176.000 -0.042 0.000 0.916 461 Q CA 0.435 56.229 55.803 -0.015 0.000 0.911 461 Q CB 1.004 29.729 28.738 -0.022 0.000 1.035 461 Q HN 0.271 nan 8.270 nan 0.000 0.541 462 C N 3.079 122.395 119.300 0.028 0.000 2.492 462 C HA 0.425 4.877 4.460 -0.013 0.000 0.284 462 C C 0.780 175.945 174.990 0.292 0.000 1.082 462 C CA -0.643 58.410 59.018 0.058 0.000 1.555 462 C CB -0.956 26.821 27.740 0.061 0.000 1.798 462 C HN 0.461 nan 8.230 nan 0.000 0.413 463 T N 0.980 115.806 114.554 0.453 0.000 2.754 463 T HA 0.251 4.593 4.350 -0.013 0.000 0.286 463 T C 1.122 176.008 174.700 0.309 0.000 0.997 463 T CA 0.014 62.311 62.100 0.329 0.000 0.982 463 T CB 0.723 69.717 68.868 0.211 0.000 1.027 463 T HN 0.691 nan 8.240 nan 0.000 0.529 464 E N -0.462 119.873 120.200 0.225 0.000 2.110 464 E HA -0.096 4.246 4.350 -0.013 0.000 0.193 464 E C 2.056 178.715 176.600 0.098 0.000 0.988 464 E CA 0.889 57.388 56.400 0.164 0.000 0.804 464 E CB -0.223 29.547 29.700 0.116 0.000 0.745 464 E HN 0.464 nan 8.360 nan 0.000 0.458 465 V N 0.540 120.477 119.914 0.037 0.000 2.515 465 V HA -0.243 3.869 4.120 -0.013 0.000 0.250 465 V C 1.589 177.682 176.094 -0.001 0.000 1.058 465 V CA 1.951 64.238 62.300 -0.022 0.000 1.064 465 V CB -0.289 31.475 31.823 -0.098 0.000 0.675 465 V HN 0.302 nan 8.190 nan 0.000 0.461 466 H N -0.386 118.737 119.070 0.089 0.000 2.321 466 H HA -0.105 4.465 4.556 0.022 0.000 0.300 466 H C 2.214 177.626 175.328 0.140 0.000 1.087 466 H CA 2.225 58.334 56.048 0.101 0.000 1.319 466 H CB -0.139 29.671 29.762 0.080 0.000 1.379 466 H HN 0.343 nan 8.280 nan 0.000 0.501 467 L N 0.388 121.762 121.223 0.252 0.000 2.046 467 L HA -0.197 4.135 4.340 -0.013 0.000 0.208 467 L C 2.457 179.473 176.870 0.243 0.000 1.077 467 L CA 1.232 56.204 54.840 0.219 0.000 0.747 467 L CB -0.320 41.799 42.059 0.099 0.000 0.896 467 L HN 0.233 nan 8.230 nan 0.000 0.432 468 K N -0.511 119.982 120.400 0.155 0.000 2.057 468 K HA -0.144 4.168 4.320 -0.013 0.000 0.206 468 K C 2.420 179.098 176.600 0.130 0.000 1.050 468 K CA 1.469 57.827 56.287 0.118 0.000 0.935 468 K CB -0.137 32.402 32.500 0.064 0.000 0.715 468 K HN 0.158 nan 8.250 nan 0.000 0.439 469 S N 0.606 116.391 115.700 0.141 0.000 2.355 469 S HA -0.155 4.307 4.470 -0.013 0.000 0.222 469 S C 1.852 176.552 174.600 0.166 0.000 1.031 469 S CA 1.034 59.311 58.200 0.128 0.000 0.993 469 S CB -0.365 62.907 63.200 0.119 0.000 0.859 469 S HN 0.343 nan 8.310 nan 0.000 0.453 470 F N 2.266 122.273 119.950 0.096 0.000 2.095 470 F HA -0.099 4.414 4.527 -0.023 0.000 0.298 470 F C 2.316 178.175 175.800 0.099 0.000 1.104 470 F CA 2.235 60.292 58.000 0.095 0.000 1.232 470 F CB -1.130 37.935 39.000 0.108 0.000 0.987 470 F HN 0.177 nan 8.300 nan 0.000 0.475 471 T N -0.069 114.518 114.554 0.055 0.000 2.746 471 T HA -0.232 4.110 4.350 -0.013 0.000 0.267 471 T C 1.660 176.328 174.700 -0.053 0.000 1.039 471 T CA 1.650 63.751 62.100 0.001 0.000 1.142 471 T CB -0.386 68.632 68.868 0.249 0.000 0.866 471 T HN 0.349 nan 8.240 nan 0.000 0.444 472 E N 1.339 121.541 120.200 0.002 0.000 2.058 472 E HA -0.172 4.170 4.350 -0.013 0.000 0.194 472 E C 2.344 178.908 176.600 -0.061 0.000 0.997 472 E CA 1.450 57.846 56.400 -0.008 0.000 0.801 472 E CB -0.281 29.430 29.700 0.018 0.000 0.746 472 E HN 0.392 nan 8.360 nan 0.000 0.450 473 Q N -0.267 119.480 119.800 -0.087 0.000 2.084 473 Q HA -0.143 4.189 4.340 -0.013 0.000 0.202 473 Q C 2.342 178.238 176.000 -0.173 0.000 0.978 473 Q CA 1.267 57.010 55.803 -0.101 0.000 0.844 473 Q CB -0.499 28.200 28.738 -0.065 0.000 0.898 473 Q HN 0.342 nan 8.270 nan 0.000 0.426 474 L N 1.275 122.303 121.223 -0.325 0.000 2.083 474 L HA -0.152 4.180 4.340 -0.013 0.000 0.209 474 L C 2.529 179.261 176.870 -0.229 0.000 1.083 474 L CA 1.719 56.346 54.840 -0.355 0.000 0.752 474 L CB -0.497 41.195 42.059 -0.611 0.000 0.899 474 L HN 0.081 nan 8.230 nan 0.000 0.433 475 R N -0.386 120.013 120.500 -0.168 0.000 2.073 475 R HA -0.184 4.148 4.340 -0.013 0.000 0.234 475 R C 2.263 178.518 176.300 -0.075 0.000 1.134 475 R CA 1.821 57.863 56.100 -0.097 0.000 0.952 475 R CB -0.129 30.155 30.300 -0.026 0.000 0.850 475 R HN 0.389 nan 8.270 nan 0.000 0.433 476 K N 0.272 120.632 120.400 -0.067 0.000 2.025 476 K HA -0.119 4.193 4.320 -0.013 0.000 0.207 476 K C 2.190 178.758 176.600 -0.053 0.000 1.049 476 K CA 1.471 57.729 56.287 -0.048 0.000 0.933 476 K CB -0.247 32.230 32.500 -0.038 0.000 0.714 476 K HN 0.277 nan 8.250 nan 0.000 0.438 477 I N 1.515 122.045 120.570 -0.068 0.000 2.315 477 I HA -0.272 3.890 4.170 -0.013 0.000 0.248 477 I C 2.327 178.411 176.117 -0.054 0.000 1.117 477 I CA 1.346 62.610 61.300 -0.060 0.000 1.404 477 I CB -0.061 37.903 38.000 -0.061 0.000 1.071 477 I HN 0.164 nan 8.210 nan 0.000 0.419 478 S N 0.876 116.535 115.700 -0.069 0.000 2.383 478 S HA -0.263 4.199 4.470 -0.013 0.000 0.227 478 S C 2.222 176.810 174.600 -0.019 0.000 1.026 478 S CA 1.129 59.301 58.200 -0.046 0.000 0.981 478 S CB -0.666 62.474 63.200 -0.100 0.000 0.818 478 S HN 0.528 nan 8.310 nan 0.000 0.472 479 R N 1.567 122.046 120.500 -0.034 0.000 2.070 479 R HA -0.146 4.186 4.340 -0.013 0.000 0.233 479 R C 1.430 177.720 176.300 -0.017 0.000 1.137 479 R CA 2.060 58.150 56.100 -0.018 0.000 0.945 479 R CB -0.691 29.596 30.300 -0.021 0.000 0.845 479 R HN 0.334 nan 8.270 nan 0.000 0.430 480 D N 0.448 120.829 120.400 -0.032 0.000 2.149 480 D HA -0.137 4.495 4.640 -0.013 0.000 0.198 480 D C 1.587 177.847 176.300 -0.067 0.000 0.990 480 D CA 1.593 55.567 54.000 -0.044 0.000 0.839 480 D CB -0.201 40.570 40.800 -0.050 0.000 0.948 480 D HN 0.441 nan 8.370 nan 0.000 0.460 481 A N -0.392 122.387 122.820 -0.068 0.000 2.167 481 A HA 0.364 4.676 4.320 -0.013 0.000 0.214 481 A C 1.765 179.314 177.584 -0.057 0.000 1.151 481 A CA 1.208 53.158 52.037 -0.144 0.000 0.735 481 A CB -0.216 18.718 19.000 -0.111 0.000 0.802 481 A HN 0.281 nan 8.150 nan 0.000 0.467 482 G N -0.793 108.043 108.800 0.060 0.000 2.142 482 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.225 482 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.225 482 G C 0.200 175.243 174.900 0.238 0.000 1.015 482 G CA 0.340 45.525 45.100 0.141 0.000 0.716 482 G HN 1.219 nan 8.290 nan 0.000 0.508 483 M N -1.241 118.477 119.600 0.198 0.000 2.952 483 M HA 0.424 4.896 4.480 -0.013 0.000 0.259 483 M C -2.859 173.447 176.300 0.011 0.000 1.306 483 M CA -1.984 53.375 55.300 0.097 0.000 0.626 483 M CB 1.455 34.112 32.600 0.095 0.000 1.423 483 M HN -0.060 nan 8.290 nan 0.000 0.459 484 P HA 0.151 nan 4.420 nan 0.000 0.262 484 P C -0.677 176.579 177.300 -0.073 0.000 1.199 484 P CA 0.614 63.697 63.100 -0.029 0.000 0.763 484 P CB 0.666 32.363 31.700 -0.005 0.000 0.790 485 I N 3.829 124.316 120.570 -0.137 0.000 2.315 485 I HA 0.145 4.307 4.170 -0.013 0.000 0.291 485 I C 1.365 177.425 176.117 -0.094 0.000 1.006 485 I CA -0.800 60.349 61.300 -0.252 0.000 1.265 485 I CB 1.020 38.704 38.000 -0.527 0.000 1.387 485 I HN 0.384 nan 8.210 nan 0.000 0.475 486 Q N 4.946 124.788 119.800 0.070 0.000 2.392 486 Q HA 0.174 4.506 4.340 -0.013 0.000 0.262 486 Q C 1.058 177.266 176.000 0.347 0.000 1.003 486 Q CA 0.026 55.947 55.803 0.196 0.000 0.888 486 Q CB 1.036 29.896 28.738 0.204 0.000 1.260 486 Q HN 0.832 nan 8.270 nan 0.000 0.435 487 G N 1.415 110.340 108.800 0.208 0.000 2.443 487 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.219 487 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.219 487 G C 0.357 175.376 174.900 0.200 0.000 1.131 487 G CA 0.438 45.656 45.100 0.196 0.000 0.775 487 G HN 0.620 nan 8.290 nan 0.000 0.547 488 Q N 1.431 121.308 119.800 0.129 0.000 2.398 488 Q HA 0.366 4.698 4.340 -0.013 0.000 0.251 488 Q C -2.439 173.421 176.000 -0.234 0.000 0.999 488 Q CA -2.920 52.866 55.803 -0.029 0.000 0.874 488 Q CB 1.916 30.637 28.738 -0.028 0.000 1.215 488 Q HN 0.101 nan 8.270 nan 0.000 0.470 489 P HA -0.001 nan 4.420 nan 0.000 0.272 489 P C 0.481 177.432 177.300 -0.581 0.000 1.223 489 P CA -0.165 62.267 63.100 -1.114 0.000 0.784 489 P CB 0.966 31.859 31.700 -1.345 0.000 0.923 490 C N 0.678 119.644 119.300 -0.558 0.000 2.491 490 C HA 0.381 4.833 4.460 -0.013 0.000 0.277 490 C C 0.489 175.235 174.990 -0.406 0.000 1.455 490 C CA -0.349 58.406 59.018 -0.440 0.000 1.758 490 C CB -2.059 25.332 27.740 -0.582 0.000 1.745 490 C HN 0.535 nan 8.230 nan 0.000 0.558 491 F N -0.618 119.002 119.950 -0.550 0.000 2.639 491 F HA 0.493 5.014 4.527 -0.010 0.000 0.320 491 F C -1.413 174.204 175.800 -0.306 0.000 1.128 491 F CA -0.741 57.040 58.000 -0.365 0.000 1.037 491 F CB 0.739 39.494 39.000 -0.407 0.000 1.288 491 F HN 0.074 nan 8.300 nan 0.000 0.463 492 C N 7.337 126.249 119.300 -0.646 0.000 2.781 492 C HA 0.657 5.109 4.460 -0.013 0.000 0.348 492 C C -1.549 173.052 174.990 -0.648 0.000 1.051 492 C CA -0.385 58.346 59.018 -0.479 0.000 1.347 492 C CB 0.124 27.668 27.740 -0.326 0.000 1.846 492 C HN 0.923 nan 8.230 nan 0.000 0.473 493 K N 3.658 123.683 120.400 -0.624 0.000 2.482 493 K HA 0.536 4.848 4.320 -0.013 0.000 0.257 493 K C -1.538 174.844 176.600 -0.363 0.000 0.969 493 K CA -0.544 55.452 56.287 -0.484 0.000 0.842 493 K CB 2.164 34.359 32.500 -0.507 0.000 1.359 493 K HN 0.542 nan 8.250 nan 0.000 0.441 494 Y N 0.395 120.600 120.300 -0.157 0.000 2.301 494 Y HA 0.524 5.062 4.550 -0.020 0.000 0.325 494 Y C 0.360 176.120 175.900 -0.234 0.000 1.203 494 Y CA -0.165 57.831 58.100 -0.172 0.000 1.255 494 Y CB 1.635 40.025 38.460 -0.117 0.000 1.232 494 Y HN 0.644 nan 8.280 nan 0.000 0.501 495 A N 1.906 124.578 122.820 -0.246 0.000 2.594 495 A HA 0.741 5.053 4.320 -0.013 0.000 0.291 495 A C -1.573 175.882 177.584 -0.214 0.000 1.105 495 A CA -1.005 50.833 52.037 -0.331 0.000 0.694 495 A CB 1.786 20.400 19.000 -0.643 0.000 1.291 495 A HN 0.711 nan 8.150 nan 0.000 0.410 496 Q N 0.134 119.931 119.800 -0.005 0.000 2.304 496 Q HA 0.568 4.900 4.340 -0.013 0.000 0.270 496 Q C -0.174 175.954 176.000 0.213 0.000 1.035 496 Q CA -0.136 55.745 55.803 0.130 0.000 0.781 496 Q CB 2.254 31.032 28.738 0.068 0.000 1.261 496 Q HN 2.245 nan 8.270 nan 0.000 0.444 497 G N 0.744 109.713 108.800 0.283 0.000 2.721 497 G HA2 -0.074 3.878 3.960 -0.013 0.000 0.686 497 G HA3 -0.074 3.878 3.960 -0.013 0.000 0.686 497 G C 0.441 175.433 174.900 0.155 0.000 1.236 497 G CA -0.357 44.846 45.100 0.173 0.000 0.786 497 G HN 0.720 nan 8.290 nan 0.000 0.616 498 A N 0.530 123.365 122.820 0.024 0.000 1.978 498 A HA -0.009 4.303 4.320 -0.013 0.000 0.220 498 A C 2.012 179.572 177.584 -0.040 0.000 1.170 498 A CA 2.548 54.540 52.037 -0.074 0.000 0.636 498 A CB -0.334 18.617 19.000 -0.081 0.000 0.810 498 A HN 0.786 nan 8.150 nan 0.000 0.448 499 D N -0.284 120.123 120.400 0.010 0.000 2.263 499 D HA -0.039 4.593 4.640 -0.013 0.000 0.208 499 D C 1.907 178.229 176.300 0.037 0.000 0.971 499 D CA 1.241 55.247 54.000 0.010 0.000 0.867 499 D CB -0.154 40.657 40.800 0.018 0.000 0.929 499 D HN 0.385 nan 8.370 nan 0.000 0.492 500 S N -0.561 115.206 115.700 0.110 0.000 2.496 500 S HA -0.017 4.445 4.470 -0.013 0.000 0.224 500 S C 2.173 176.869 174.600 0.159 0.000 0.996 500 S CA -0.065 58.228 58.200 0.154 0.000 0.927 500 S CB 0.309 63.633 63.200 0.207 0.000 0.774 500 S HN 0.096 nan 8.310 nan 0.000 0.524 501 V N 1.916 121.864 119.914 0.056 0.000 2.255 501 V HA -0.227 3.885 4.120 -0.013 0.000 0.247 501 V C 2.473 178.348 176.094 -0.365 0.000 1.051 501 V CA 2.119 64.269 62.300 -0.250 0.000 1.018 501 V CB -0.549 30.944 31.823 -0.550 0.000 0.641 501 V HN 0.515 nan 8.190 nan 0.000 0.445 502 E N 0.198 120.273 120.200 -0.209 0.000 2.051 502 E HA -0.192 4.150 4.350 -0.013 0.000 0.192 502 E C -0.171 176.438 176.600 0.015 0.000 0.991 502 E CA 1.701 58.036 56.400 -0.108 0.000 0.799 502 E CB -0.814 28.850 29.700 -0.060 0.000 0.748 502 E HN 0.492 nan 8.360 nan 0.000 0.449 503 P HA -0.172 nan 4.420 nan 0.000 0.216 503 P C 1.512 178.897 177.300 0.143 0.000 1.150 503 P CA 1.383 64.531 63.100 0.080 0.000 0.837 503 P CB -0.153 31.584 31.700 0.061 0.000 0.786 504 M N -2.085 117.614 119.600 0.166 0.000 2.099 504 M HA -0.137 4.335 4.480 -0.013 0.000 0.262 504 M C 1.594 178.115 176.300 0.370 0.000 1.067 504 M CA 1.951 57.407 55.300 0.261 0.000 1.124 504 M CB -0.388 32.398 32.600 0.310 0.000 1.353 504 M HN -0.236 nan 8.290 nan 0.000 0.410 505 F N 0.784 120.775 119.950 0.070 0.000 2.186 505 F HA -0.068 4.450 4.527 -0.014 0.000 0.299 505 F C 2.473 178.281 175.800 0.012 0.000 1.090 505 F CA 1.186 59.201 58.000 0.026 0.000 1.307 505 F CB -1.124 37.895 39.000 0.033 0.000 1.019 505 F HN 0.184 nan 8.300 nan 0.000 0.489 506 R N -0.895 119.743 120.500 0.230 0.000 2.081 506 R HA -0.209 4.123 4.340 -0.013 0.000 0.235 506 R C 2.099 178.455 176.300 0.093 0.000 1.131 506 R CA 1.672 57.848 56.100 0.127 0.000 0.960 506 R CB -0.851 29.510 30.300 0.103 0.000 0.856 506 R HN 0.325 nan 8.270 nan 0.000 0.436 507 H N 1.007 120.102 119.070 0.042 0.000 2.319 507 H HA -0.085 4.462 4.556 -0.014 0.000 0.299 507 H C 1.909 177.214 175.328 -0.039 0.000 1.092 507 H CA 1.760 57.810 56.048 0.003 0.000 1.302 507 H CB -0.216 29.561 29.762 0.025 0.000 1.373 507 H HN 0.059 nan 8.280 nan 0.000 0.497 508 L N 0.145 121.284 121.223 -0.139 0.000 2.017 508 L HA -0.186 4.146 4.340 -0.013 0.000 0.208 508 L C 2.714 179.520 176.870 -0.108 0.000 1.073 508 L CA 1.939 56.676 54.840 -0.172 0.000 0.745 508 L CB -0.485 41.443 42.059 -0.218 0.000 0.894 508 L HN 0.294 nan 8.230 nan 0.000 0.432 509 K N 0.130 120.483 120.400 -0.079 0.000 2.103 509 K HA -0.174 4.138 4.320 -0.013 0.000 0.207 509 K C 1.625 178.170 176.600 -0.091 0.000 1.048 509 K CA 1.537 57.789 56.287 -0.058 0.000 0.930 509 K CB 0.061 32.548 32.500 -0.022 0.000 0.716 509 K HN 0.247 nan 8.250 nan 0.000 0.444 510 N N -0.609 118.009 118.700 -0.137 0.000 2.412 510 N HA -0.014 4.718 4.740 -0.013 0.000 0.184 510 N C 0.599 175.956 175.510 -0.255 0.000 1.101 510 N CA 0.860 53.819 53.050 -0.152 0.000 0.881 510 N CB 0.622 39.046 38.487 -0.105 0.000 0.969 510 N HN 0.187 nan 8.380 nan 0.000 0.459 511 T N -1.469 112.836 114.554 -0.415 0.000 3.019 511 T HA 0.170 4.512 4.350 -0.013 0.000 0.247 511 T C -0.318 173.938 174.700 -0.741 0.000 0.992 511 T CA 0.204 61.901 62.100 -0.671 0.000 1.036 511 T CB 0.276 68.484 68.868 -1.100 0.000 1.063 511 T HN 0.018 nan 8.240 nan 0.000 0.476 512 Y N 2.224 122.431 120.300 -0.154 0.000 2.478 512 Y HA 0.702 5.245 4.550 -0.011 0.000 0.329 512 Y C 0.384 176.240 175.900 -0.073 0.000 0.967 512 Y CA -1.777 56.265 58.100 -0.097 0.000 1.255 512 Y CB 0.243 38.644 38.460 -0.100 0.000 1.103 512 Y HN 0.121 nan 8.280 nan 0.000 0.497 513 A N 1.910 124.753 122.820 0.037 0.000 2.498 513 A HA 0.444 4.756 4.320 -0.013 0.000 0.239 513 A C 1.412 179.024 177.584 0.046 0.000 1.068 513 A CA 0.573 52.623 52.037 0.022 0.000 0.766 513 A CB -0.524 18.478 19.000 0.004 0.000 1.003 513 A HN 1.513 nan 8.150 nan 0.000 0.497 514 G N 0.449 109.266 108.800 0.028 0.000 2.153 514 G HA2 -0.134 3.818 3.960 -0.013 0.000 0.252 514 G HA3 -0.134 3.818 3.960 -0.013 0.000 0.252 514 G C 0.147 175.069 174.900 0.037 0.000 0.994 514 G CA 0.339 45.456 45.100 0.028 0.000 0.698 514 G HN 1.693 nan 8.290 nan 0.000 0.521 515 L N 0.057 121.304 121.223 0.039 0.000 2.559 515 L HA 0.348 4.680 4.340 -0.013 0.000 0.274 515 L C 1.319 178.200 176.870 0.018 0.000 1.205 515 L CA 1.311 56.169 54.840 0.030 0.000 0.907 515 L CB 0.581 42.647 42.059 0.011 0.000 1.153 515 L HN 0.395 nan 8.230 nan 0.000 0.490 516 Q N 3.892 123.716 119.800 0.041 0.000 2.402 516 Q HA 0.338 4.670 4.340 -0.013 0.000 0.231 516 Q C -0.828 175.185 176.000 0.021 0.000 0.888 516 Q CA -0.002 55.818 55.803 0.029 0.000 0.938 516 Q CB 0.778 29.540 28.738 0.039 0.000 1.086 516 Q HN 0.588 nan 8.270 nan 0.000 0.543 517 L N -0.188 121.068 121.223 0.055 0.000 2.592 517 L HA 0.388 4.720 4.340 -0.013 0.000 0.258 517 L C -1.929 174.992 176.870 0.084 0.000 0.926 517 L CA -0.707 54.165 54.840 0.052 0.000 0.885 517 L CB 2.334 44.426 42.059 0.055 0.000 1.380 517 L HN -0.286 nan 8.230 nan 0.000 0.415 518 V N 4.926 124.840 119.914 0.000 0.000 2.384 518 V HA 0.528 4.640 4.120 -0.013 0.000 0.287 518 V C -0.376 175.789 176.094 0.119 0.000 1.020 518 V CA -0.750 61.553 62.300 0.006 0.000 0.850 518 V CB 1.718 33.371 31.823 -0.282 0.000 0.987 518 V HN 0.506 nan 8.190 nan 0.000 0.436 519 V N 6.106 126.178 119.914 0.263 0.000 2.406 519 V HA 0.354 4.466 4.120 -0.013 0.000 0.272 519 V C 0.025 176.287 176.094 0.280 0.000 1.043 519 V CA -0.337 62.134 62.300 0.285 0.000 0.915 519 V CB 1.593 33.662 31.823 0.410 0.000 0.988 519 V HN 0.622 nan 8.190 nan 0.000 0.466 520 V N 7.001 127.071 119.914 0.259 0.000 2.384 520 V HA 0.474 4.586 4.120 -0.013 0.000 0.287 520 V C -0.062 176.172 176.094 0.234 0.000 1.020 520 V CA -0.466 62.021 62.300 0.312 0.000 0.850 520 V CB 1.695 33.719 31.823 0.335 0.000 0.987 520 V HN 0.666 nan 8.190 nan 0.000 0.436 521 I N 6.077 126.786 120.570 0.232 0.000 2.315 521 I HA 0.386 4.548 4.170 -0.013 0.000 0.291 521 I C -0.353 175.872 176.117 0.180 0.000 1.006 521 I CA -0.092 61.280 61.300 0.120 0.000 1.265 521 I CB 1.024 39.037 38.000 0.022 0.000 1.387 521 I HN 0.360 nan 8.210 nan 0.000 0.475 522 L N 8.397 129.683 121.223 0.106 0.000 2.317 522 L HA 0.467 4.799 4.340 -0.013 0.000 0.281 522 L C -2.254 174.655 176.870 0.064 0.000 1.024 522 L CA -1.824 53.077 54.840 0.101 0.000 0.810 522 L CB 1.333 43.429 42.059 0.061 0.000 1.240 522 L HN 0.348 nan 8.230 nan 0.000 0.427 523 P HA 0.175 nan 4.420 nan 0.000 0.238 523 P C 0.586 177.898 177.300 0.021 0.000 1.794 523 P CA 0.183 63.311 63.100 0.047 0.000 1.088 523 P CB 0.602 32.343 31.700 0.068 0.000 1.923 524 G N 3.451 112.251 108.800 -0.001 0.000 2.552 524 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.265 524 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.265 524 G C -0.583 174.304 174.900 -0.021 0.000 1.234 524 G CA -0.237 44.853 45.100 -0.016 0.000 0.944 524 G HN 0.675 nan 8.290 nan 0.000 0.568 525 K N -0.223 120.164 120.400 -0.022 0.000 2.316 525 K HA 0.603 4.915 4.320 -0.013 0.000 0.289 525 K C -0.247 176.353 176.600 -0.001 0.000 1.070 525 K CA 0.264 56.537 56.287 -0.023 0.000 0.928 525 K CB 1.397 33.883 32.500 -0.024 0.000 1.039 525 K HN 0.816 nan 8.250 nan 0.000 0.480 526 T N 2.128 116.689 114.554 0.012 0.000 2.932 526 T HA 0.315 4.657 4.350 -0.013 0.000 0.318 526 T C -2.290 172.430 174.700 0.033 0.000 1.265 526 T CA -1.554 60.559 62.100 0.022 0.000 1.036 526 T CB 1.520 70.402 68.868 0.024 0.000 1.209 526 T HN 0.368 nan 8.240 nan 0.000 0.484 527 P HA 0.039 nan 4.420 nan 0.000 0.228 527 P C 1.578 178.854 177.300 -0.040 0.000 1.151 527 P CA 0.316 63.416 63.100 -0.001 0.000 0.770 527 P CB 0.074 31.767 31.700 -0.011 0.000 0.786 528 V N -0.942 118.933 119.914 -0.066 0.000 2.332 528 V HA -0.286 3.826 4.120 -0.013 0.000 0.248 528 V C 2.220 178.219 176.094 -0.159 0.000 1.055 528 V CA 1.770 63.951 62.300 -0.198 0.000 1.038 528 V CB -1.243 30.405 31.823 -0.293 0.000 0.651 528 V HN 0.108 nan 8.190 nan 0.000 0.450 529 Y N 1.514 121.728 120.300 -0.143 0.000 2.097 529 Y HA -0.249 4.293 4.550 -0.014 0.000 0.282 529 Y C 2.395 178.248 175.900 -0.078 0.000 1.152 529 Y CA 1.675 59.718 58.100 -0.095 0.000 1.136 529 Y CB -0.686 37.743 38.460 -0.052 0.000 0.975 529 Y HN 0.146 nan 8.280 nan 0.000 0.498 530 A N -0.192 122.549 122.820 -0.132 0.000 1.933 530 A HA -0.220 4.092 4.320 -0.013 0.000 0.218 530 A C 2.106 179.560 177.584 -0.216 0.000 1.175 530 A CA 1.956 53.872 52.037 -0.202 0.000 0.628 530 A CB -0.785 18.182 19.000 -0.056 0.000 0.814 530 A HN 0.559 nan 8.150 nan 0.000 0.444 531 E N -0.194 119.890 120.200 -0.194 0.000 2.107 531 E HA -0.077 4.265 4.350 -0.013 0.000 0.191 531 E C 1.778 178.228 176.600 -0.250 0.000 0.982 531 E CA 1.279 57.556 56.400 -0.204 0.000 0.809 531 E CB -0.338 29.236 29.700 -0.211 0.000 0.756 531 E HN 0.235 nan 8.360 nan 0.000 0.459 532 V N 1.205 120.949 119.914 -0.284 0.000 2.343 532 V HA -0.247 3.866 4.120 -0.013 0.000 0.247 532 V C 2.198 178.241 176.094 -0.085 0.000 1.051 532 V CA 1.865 64.057 62.300 -0.180 0.000 1.036 532 V CB -0.471 31.300 31.823 -0.088 0.000 0.654 532 V HN 0.199 nan 8.190 nan 0.000 0.451 533 K N 0.055 120.314 120.400 -0.234 0.000 2.057 533 K HA -0.135 4.177 4.320 -0.013 0.000 0.206 533 K C 2.190 178.728 176.600 -0.103 0.000 1.050 533 K CA 1.330 57.499 56.287 -0.197 0.000 0.935 533 K CB -0.545 31.747 32.500 -0.347 0.000 0.715 533 K HN 0.377 nan 8.250 nan 0.000 0.439 534 R N 0.909 121.340 120.500 -0.115 0.000 2.070 534 R HA -0.104 4.228 4.340 -0.013 0.000 0.233 534 R C 2.178 178.458 176.300 -0.033 0.000 1.137 534 R CA 1.466 57.524 56.100 -0.071 0.000 0.945 534 R CB -0.169 30.084 30.300 -0.079 0.000 0.845 534 R HN -0.051 nan 8.270 nan 0.000 0.430 535 V N 0.140 120.032 119.914 -0.036 0.000 2.307 535 V HA -0.131 3.981 4.120 -0.013 0.000 0.245 535 V C 2.414 178.588 176.094 0.133 0.000 1.045 535 V CA 2.032 64.347 62.300 0.025 0.000 1.024 535 V CB -0.892 30.898 31.823 -0.055 0.000 0.651 535 V HN 0.661 nan 8.190 nan 0.000 0.449 536 G N -0.333 108.582 108.800 0.191 0.000 2.404 536 G HA2 -0.209 3.743 3.960 -0.013 0.000 0.215 536 G HA3 -0.209 3.743 3.960 -0.013 0.000 0.215 536 G C 1.250 176.189 174.900 0.065 0.000 1.174 536 G CA 1.050 46.252 45.100 0.170 0.000 0.780 536 G HN 0.509 nan 8.290 nan 0.000 0.537 537 D N -0.159 120.261 120.400 0.032 0.000 2.149 537 D HA -0.035 4.597 4.640 -0.013 0.000 0.206 537 D C 2.893 179.197 176.300 0.007 0.000 0.967 537 D CA 1.857 55.862 54.000 0.009 0.000 0.848 537 D CB -0.437 40.358 40.800 -0.009 0.000 0.998 537 D HN 0.472 nan 8.370 nan 0.000 0.474 538 T N -1.919 112.637 114.554 0.004 0.000 3.040 538 T HA 0.099 4.441 4.350 -0.013 0.000 0.252 538 T C 1.987 176.692 174.700 0.008 0.000 1.064 538 T CA 0.300 62.400 62.100 0.001 0.000 1.110 538 T CB -0.121 68.742 68.868 -0.008 0.000 0.921 538 T HN -0.071 nan 8.240 nan 0.000 0.480 539 V N 0.753 120.679 119.914 0.019 0.000 2.521 539 V HA 0.365 4.477 4.120 -0.013 0.000 0.239 539 V C 2.280 178.394 176.094 0.032 0.000 1.053 539 V CA 0.811 63.125 62.300 0.023 0.000 1.073 539 V CB -0.225 31.613 31.823 0.025 0.000 0.746 539 V HN 0.371 nan 8.190 nan 0.000 0.476 540 L N 0.019 121.272 121.223 0.051 0.000 2.701 540 L HA 0.454 4.786 4.340 -0.013 0.000 0.238 540 L C 1.444 178.330 176.870 0.027 0.000 1.106 540 L CA 0.668 55.537 54.840 0.048 0.000 0.898 540 L CB 0.173 42.282 42.059 0.084 0.000 1.188 540 L HN 0.529 nan 8.230 nan 0.000 0.508 541 G N 1.712 110.525 108.800 0.023 0.000 2.338 541 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.296 541 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.296 541 G C -0.066 174.831 174.900 -0.004 0.000 1.040 541 G CA 0.261 45.366 45.100 0.007 0.000 1.004 541 G HN 0.256 nan 8.290 nan 0.000 0.509 542 M N 0.371 119.967 119.600 -0.006 0.000 2.294 542 M HA 0.618 5.090 4.480 -0.013 0.000 0.335 542 M C 0.601 176.873 176.300 -0.046 0.000 1.079 542 M CA -0.463 54.809 55.300 -0.045 0.000 0.982 542 M CB 2.109 34.647 32.600 -0.102 0.000 1.651 542 M HN 0.479 nan 8.290 nan 0.000 0.437 543 A N 2.519 125.311 122.820 -0.046 0.000 2.492 543 A HA 0.497 4.809 4.320 -0.013 0.000 0.254 543 A C 0.196 177.754 177.584 -0.044 0.000 1.091 543 A CA -0.060 51.958 52.037 -0.031 0.000 0.768 543 A CB -0.327 18.658 19.000 -0.024 0.000 1.028 543 A HN 0.819 nan 8.150 nan 0.000 0.498 544 T N 0.365 114.912 114.554 -0.011 0.000 2.906 544 T HA 0.669 5.011 4.350 -0.013 0.000 0.295 544 T C -0.821 173.913 174.700 0.057 0.000 1.061 544 T CA -0.767 61.340 62.100 0.012 0.000 1.000 544 T CB 1.818 70.718 68.868 0.054 0.000 1.103 544 T HN 0.669 nan 8.240 nan 0.000 0.486 545 Q N 0.793 120.648 119.800 0.091 0.000 2.263 545 Q HA 0.555 4.887 4.340 -0.013 0.000 0.266 545 Q C -1.504 174.589 176.000 0.155 0.000 1.002 545 Q CA -0.483 55.387 55.803 0.113 0.000 0.790 545 Q CB 1.348 30.138 28.738 0.086 0.000 1.272 545 Q HN 1.031 nan 8.270 nan 0.000 0.435 546 C N 2.196 121.604 119.300 0.179 0.000 2.398 546 C HA 0.898 5.350 4.460 -0.013 0.000 0.364 546 C C -0.227 174.841 174.990 0.129 0.000 1.219 546 C CA -0.660 58.470 59.018 0.187 0.000 2.312 546 C CB 1.002 28.908 27.740 0.277 0.000 2.428 546 C HN 0.704 nan 8.230 nan 0.000 0.564 547 V N 3.274 123.243 119.914 0.091 0.000 2.888 547 V HA 0.399 4.511 4.120 -0.013 0.000 0.309 547 V C -1.133 174.953 176.094 -0.014 0.000 1.114 547 V CA -0.348 61.973 62.300 0.034 0.000 0.940 547 V CB 2.097 33.931 31.823 0.019 0.000 1.021 547 V HN 0.888 nan 8.190 nan 0.000 0.426 548 Q N 4.267 124.048 119.800 -0.033 0.000 2.327 548 Q HA 0.191 4.523 4.340 -0.013 0.000 0.254 548 Q C 0.996 176.951 176.000 -0.075 0.000 0.952 548 Q CA -0.013 55.763 55.803 -0.044 0.000 0.884 548 Q CB 1.446 30.158 28.738 -0.043 0.000 1.224 548 Q HN 0.953 nan 8.270 nan 0.000 0.422 549 M N 3.677 123.241 119.600 -0.060 0.000 2.143 549 M HA -0.295 4.177 4.480 -0.013 0.000 0.258 549 M C 1.739 177.978 176.300 -0.102 0.000 1.071 549 M CA 2.054 57.305 55.300 -0.083 0.000 1.088 549 M CB -0.045 32.529 32.600 -0.044 0.000 1.360 549 M HN 0.584 nan 8.290 nan 0.000 0.404 550 K N -0.961 119.397 120.400 -0.070 0.000 2.147 550 K HA -0.138 4.174 4.320 -0.013 0.000 0.205 550 K C 0.979 177.551 176.600 -0.046 0.000 1.049 550 K CA 1.632 57.884 56.287 -0.058 0.000 0.936 550 K CB -0.613 31.866 32.500 -0.036 0.000 0.722 550 K HN 0.415 nan 8.250 nan 0.000 0.446 551 N N 0.834 119.506 118.700 -0.047 0.000 2.412 551 N HA -0.004 4.728 4.740 -0.013 0.000 0.184 551 N C 1.466 176.962 175.510 -0.023 0.000 1.101 551 N CA 0.460 53.506 53.050 -0.006 0.000 0.881 551 N CB 0.537 39.037 38.487 0.022 0.000 0.969 551 N HN 0.080 nan 8.380 nan 0.000 0.459 552 V N 0.833 120.646 119.914 -0.168 0.000 2.575 552 V HA -0.055 4.057 4.120 -0.013 0.000 0.242 552 V C 2.149 178.223 176.094 -0.033 0.000 1.045 552 V CA 0.942 63.082 62.300 -0.267 0.000 1.065 552 V CB -0.273 31.241 31.823 -0.516 0.000 0.717 552 V HN 0.146 nan 8.190 nan 0.000 0.467 553 Q N 0.228 119.961 119.800 -0.111 0.000 2.084 553 Q HA -0.051 4.281 4.340 -0.013 0.000 0.202 553 Q C 0.660 176.707 176.000 0.078 0.000 0.978 553 Q CA 1.052 56.760 55.803 -0.159 0.000 0.844 553 Q CB 0.114 28.678 28.738 -0.290 0.000 0.898 553 Q HN 0.352 nan 8.270 nan 0.000 0.426 554 R N 1.408 121.942 120.500 0.056 0.000 2.468 554 R HA 0.217 4.549 4.340 -0.013 0.000 0.302 554 R C -0.734 175.624 176.300 0.096 0.000 1.041 554 R CA -0.109 56.044 56.100 0.089 0.000 0.899 554 R CB 1.520 31.856 30.300 0.059 0.000 1.167 554 R HN 0.193 nan 8.270 nan 0.000 0.483 555 T N -0.671 113.963 114.554 0.133 0.000 2.913 555 T HA 0.509 4.851 4.350 -0.013 0.000 0.287 555 T C 0.554 175.309 174.700 0.091 0.000 1.008 555 T CA -0.428 61.760 62.100 0.146 0.000 1.067 555 T CB 1.577 70.559 68.868 0.189 0.000 0.996 555 T HN 0.536 nan 8.240 nan 0.000 0.513 556 T N -0.861 113.740 114.554 0.079 0.000 2.906 556 T HA 0.542 4.884 4.350 -0.013 0.000 0.295 556 T C -2.354 172.371 174.700 0.041 0.000 1.061 556 T CA -2.020 60.110 62.100 0.050 0.000 1.000 556 T CB 1.630 70.521 68.868 0.039 0.000 1.103 556 T HN 0.257 nan 8.240 nan 0.000 0.486 557 P HA -0.164 nan 4.420 nan 0.000 0.216 557 P C 1.642 178.949 177.300 0.012 0.000 1.150 557 P CA 1.132 64.238 63.100 0.010 0.000 0.843 557 P CB 0.156 31.857 31.700 0.001 0.000 0.787 558 Q N -0.260 119.550 119.800 0.016 0.000 2.050 558 Q HA -0.163 4.169 4.340 -0.013 0.000 0.202 558 Q C 1.942 177.957 176.000 0.026 0.000 0.980 558 Q CA 2.733 58.545 55.803 0.016 0.000 0.840 558 Q CB -0.675 28.071 28.738 0.013 0.000 0.898 558 Q HN 0.291 nan 8.270 nan 0.000 0.424 559 T N -1.031 113.547 114.554 0.040 0.000 2.821 559 T HA -0.089 4.253 4.350 -0.013 0.000 0.267 559 T C 1.896 176.640 174.700 0.073 0.000 1.046 559 T CA 1.100 63.234 62.100 0.057 0.000 1.139 559 T CB -0.386 68.523 68.868 0.069 0.000 0.871 559 T HN 0.275 nan 8.240 nan 0.000 0.454 560 L N 1.312 122.574 121.223 0.066 0.000 2.046 560 L HA -0.052 4.280 4.340 -0.013 0.000 0.208 560 L C 3.210 180.090 176.870 0.016 0.000 1.077 560 L CA 1.376 56.240 54.840 0.041 0.000 0.747 560 L CB -0.731 41.326 42.059 -0.003 0.000 0.896 560 L HN 0.361 nan 8.230 nan 0.000 0.432 561 S N 0.140 115.847 115.700 0.013 0.000 2.368 561 S HA -0.191 4.271 4.470 -0.013 0.000 0.225 561 S C 1.903 176.517 174.600 0.024 0.000 1.030 561 S CA 1.622 59.828 58.200 0.010 0.000 0.999 561 S CB -0.252 62.949 63.200 0.002 0.000 0.844 561 S HN 0.431 nan 8.310 nan 0.000 0.459 562 N N 1.517 120.235 118.700 0.030 0.000 2.061 562 N HA -0.105 4.627 4.740 -0.013 0.000 0.193 562 N C 1.647 177.182 175.510 0.042 0.000 1.030 562 N CA 1.404 54.474 53.050 0.034 0.000 0.856 562 N CB -0.911 37.597 38.487 0.036 0.000 1.023 562 N HN 0.395 nan 8.380 nan 0.000 0.424 563 L N 0.899 122.153 121.223 0.052 0.000 2.017 563 L HA -0.076 4.256 4.340 -0.013 0.000 0.208 563 L C 2.207 179.094 176.870 0.028 0.000 1.073 563 L CA 1.466 56.340 54.840 0.058 0.000 0.745 563 L CB -0.979 41.139 42.059 0.099 0.000 0.894 563 L HN 0.160 nan 8.230 nan 0.000 0.432 564 C N -0.648 118.661 119.300 0.015 0.000 2.413 564 C HA -0.166 4.286 4.460 -0.013 0.000 0.276 564 C C 2.798 177.812 174.990 0.039 0.000 1.248 564 C CA 0.963 59.989 59.018 0.013 0.000 1.742 564 C CB -1.074 26.682 27.740 0.026 0.000 2.017 564 C HN 0.576 nan 8.230 nan 0.000 0.481 565 L N 0.338 121.592 121.223 0.052 0.000 2.056 565 L HA -0.167 4.165 4.340 -0.013 0.000 0.207 565 L C 2.629 179.518 176.870 0.031 0.000 1.078 565 L CA 1.539 56.412 54.840 0.055 0.000 0.749 565 L CB -0.570 41.520 42.059 0.052 0.000 0.901 565 L HN 0.397 nan 8.230 nan 0.000 0.433 566 K N 0.229 120.648 120.400 0.032 0.000 2.057 566 K HA -0.152 4.160 4.320 -0.013 0.000 0.207 566 K C 2.039 178.652 176.600 0.021 0.000 1.049 566 K CA 1.345 57.652 56.287 0.032 0.000 0.931 566 K CB -0.195 32.331 32.500 0.044 0.000 0.714 566 K HN 0.232 nan 8.250 nan 0.000 0.440 567 I N 1.552 122.127 120.570 0.007 0.000 2.226 567 I HA -0.292 3.870 4.170 -0.013 0.000 0.245 567 I C 2.435 178.536 176.117 -0.027 0.000 1.100 567 I CA 0.891 62.181 61.300 -0.017 0.000 1.374 567 I CB -0.355 37.616 38.000 -0.047 0.000 1.057 567 I HN 0.296 nan 8.210 nan 0.000 0.413 568 N N 1.036 119.717 118.700 -0.031 0.000 2.120 568 N HA -0.155 4.577 4.740 -0.013 0.000 0.188 568 N C 1.941 177.462 175.510 0.019 0.000 1.024 568 N CA 1.472 54.480 53.050 -0.070 0.000 0.852 568 N CB 0.115 38.513 38.487 -0.148 0.000 1.003 568 N HN 0.125 nan 8.380 nan 0.000 0.424 569 V N 1.615 121.552 119.914 0.038 0.000 2.295 569 V HA -0.206 3.906 4.120 -0.013 0.000 0.246 569 V C 2.347 178.464 176.094 0.038 0.000 1.049 569 V CA 1.632 63.980 62.300 0.081 0.000 1.024 569 V CB -0.392 31.463 31.823 0.053 0.000 0.648 569 V HN 0.321 nan 8.190 nan 0.000 0.447 570 K N -0.216 120.191 120.400 0.012 0.000 2.097 570 K HA 0.003 4.316 4.320 -0.013 0.000 0.205 570 K C 1.700 178.283 176.600 -0.028 0.000 1.050 570 K CA 1.131 57.415 56.287 -0.005 0.000 0.938 570 K CB -0.123 32.376 32.500 -0.001 0.000 0.718 570 K HN 0.369 nan 8.250 nan 0.000 0.442 571 L N -0.232 120.968 121.223 -0.038 0.000 2.628 571 L HA 0.138 4.470 4.340 -0.013 0.000 0.229 571 L C 1.785 178.601 176.870 -0.090 0.000 1.137 571 L CA -0.058 54.747 54.840 -0.058 0.000 0.909 571 L CB 0.261 42.285 42.059 -0.058 0.000 1.137 571 L HN 0.240 nan 8.230 nan 0.000 0.470 572 G N -0.428 108.302 108.800 -0.116 0.000 2.683 572 G HA2 0.169 4.121 3.960 -0.013 0.000 0.213 572 G HA3 0.169 4.121 3.960 -0.013 0.000 0.213 572 G C 1.313 175.981 174.900 -0.386 0.000 1.142 572 G CA 0.594 45.533 45.100 -0.267 0.000 0.793 572 G HN 0.456 nan 8.290 nan 0.000 0.534 573 G N -1.383 107.264 108.800 -0.255 0.000 2.143 573 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.248 573 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.248 573 G C 0.062 174.835 174.900 -0.213 0.000 0.991 573 G CA 0.365 45.346 45.100 -0.198 0.000 0.689 573 G HN 0.821 nan 8.290 nan 0.000 0.522 574 V N 0.000 119.752 119.914 -0.270 0.000 2.409 574 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 574 V CA 0.000 62.191 62.300 -0.181 0.000 1.235 574 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 574 V HN 0.000 nan 8.190 nan 0.000 0.556