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_B DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KLG 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 0.000 176.600 176.600 -0.001 0.000 0.988 440 K CA 0.000 56.300 56.287 0.022 0.000 0.838 440 K CB 0.000 32.525 32.500 0.042 0.000 1.064 441 Q N 3.193 122.962 119.800 -0.052 0.000 2.330 441 Q HA 0.093 4.495 4.340 0.103 0.000 0.279 441 Q C -1.042 174.779 176.000 -0.299 0.000 1.024 441 Q CA 0.069 55.779 55.803 -0.156 0.000 0.900 441 Q CB 0.455 29.060 28.738 -0.222 0.000 1.221 441 Q HN 0.492 nan 8.270 nan 0.000 0.396 442 F N 4.241 124.000 119.950 -0.318 0.000 2.384 442 F HA 0.206 4.707 4.527 -0.044 0.000 0.338 442 F C -0.298 175.251 175.800 -0.418 0.000 1.103 442 F CA -0.306 57.523 58.000 -0.285 0.000 1.157 442 F CB 0.716 39.642 39.000 -0.125 0.000 1.167 442 F HN 0.561 nan 8.300 nan 0.000 0.529 443 H N 3.804 122.495 119.070 -0.632 0.000 2.595 443 H HA 0.244 4.845 4.556 0.076 0.000 0.313 443 H C 0.014 175.142 175.328 -0.332 0.000 1.023 443 H CA -0.458 55.378 56.048 -0.353 0.000 1.218 443 H CB 1.002 30.583 29.762 -0.302 0.000 1.403 443 H HN 0.647 nan 8.280 nan 0.000 0.477 444 T N -1.326 113.258 114.554 0.051 0.000 2.912 444 T HA 0.463 4.875 4.350 0.103 0.000 0.280 444 T C 1.228 175.958 174.700 0.049 0.000 0.989 444 T CA -0.255 61.907 62.100 0.102 0.000 0.995 444 T CB 1.606 70.574 68.868 0.167 0.000 1.077 444 T HN 0.709 nan 8.240 nan 0.000 0.531 445 G N 0.711 109.536 108.800 0.042 0.000 2.153 445 G HA2 -0.200 3.822 3.960 0.103 0.000 0.252 445 G HA3 -0.200 3.822 3.960 0.103 0.000 0.252 445 G C 0.088 174.987 174.900 -0.002 0.000 0.994 445 G CA 0.335 45.447 45.100 0.020 0.000 0.698 445 G HN 1.340 nan 8.290 nan 0.000 0.521 446 I N -3.225 117.334 120.570 -0.018 0.000 2.676 446 I HA 0.904 5.136 4.170 0.103 0.000 0.309 446 I C -0.210 175.885 176.117 -0.038 0.000 0.990 446 I CA -1.177 60.098 61.300 -0.042 0.000 1.168 446 I CB 1.648 39.601 38.000 -0.078 0.000 1.343 446 I HN 0.039 nan 8.210 nan 0.000 0.482 447 E N 4.578 124.755 120.200 -0.037 0.000 2.241 447 E HA 0.450 4.862 4.350 0.103 0.000 0.263 447 E C -1.418 175.164 176.600 -0.031 0.000 0.882 447 E CA -0.558 55.825 56.400 -0.029 0.000 0.769 447 E CB 2.671 32.365 29.700 -0.010 0.000 1.185 447 E HN 0.522 nan 8.360 nan 0.000 0.415 448 I N 3.870 124.410 120.570 -0.050 0.000 2.313 448 I HA 0.115 4.347 4.170 0.103 0.000 0.286 448 I C 0.993 177.138 176.117 0.046 0.000 1.091 448 I CA 0.117 61.392 61.300 -0.042 0.000 1.216 448 I CB 0.354 38.264 38.000 -0.149 0.000 1.434 448 I HN 0.370 nan 8.210 nan 0.000 0.487 449 K N 3.030 123.487 120.400 0.095 0.000 2.166 449 K HA 0.202 4.584 4.320 0.103 0.000 0.201 449 K C 0.140 176.874 176.600 0.223 0.000 1.052 449 K CA 0.769 57.141 56.287 0.142 0.000 0.969 449 K CB 0.417 32.964 32.500 0.079 0.000 0.761 449 K HN 0.264 nan 8.250 nan 0.000 0.459 450 V N 3.512 123.540 119.914 0.190 0.000 2.326 450 V HA 0.275 4.457 4.120 0.103 0.000 0.281 450 V C -0.865 175.349 176.094 0.200 0.000 1.015 450 V CA -0.803 61.577 62.300 0.134 0.000 0.823 450 V CB 0.583 32.444 31.823 0.064 0.000 1.009 450 V HN 0.279 nan 8.190 nan 0.000 0.436 451 W N 3.714 124.968 121.300 -0.077 0.000 3.167 451 W HA 0.926 5.686 4.660 0.166 0.000 0.324 451 W C -1.005 175.457 176.519 -0.095 0.000 1.230 451 W CA -1.360 55.937 57.345 -0.081 0.000 1.184 451 W CB 1.727 31.160 29.460 -0.045 0.000 1.414 451 W HN 0.599 nan 8.180 nan 0.000 0.551 452 A N 2.449 125.233 122.820 -0.060 0.000 2.430 452 A HA 0.894 5.276 4.320 0.103 0.000 0.300 452 A C -1.468 176.136 177.584 0.033 0.000 1.124 452 A CA -1.047 50.888 52.037 -0.170 0.000 0.766 452 A CB 1.775 20.664 19.000 -0.184 0.000 1.328 452 A HN 0.591 nan 8.150 nan 0.000 0.424 453 I N 0.937 121.527 120.570 0.034 0.000 2.406 453 I HA 0.553 4.785 4.170 0.103 0.000 0.290 453 I C 0.215 176.406 176.117 0.124 0.000 0.999 453 I CA -0.460 60.899 61.300 0.098 0.000 1.124 453 I CB 1.970 39.983 38.000 0.022 0.000 1.289 453 I HN 0.692 nan 8.210 nan 0.000 0.441 454 A N 5.463 128.366 122.820 0.137 0.000 2.291 454 A HA 0.488 4.869 4.320 0.103 0.000 0.311 454 A C -0.816 176.722 177.584 -0.078 0.000 1.224 454 A CA -0.398 51.677 52.037 0.063 0.000 0.821 454 A CB 1.099 20.269 19.000 0.283 0.000 1.172 454 A HN 0.822 nan 8.150 nan 0.000 0.494 455 C N 3.590 122.702 119.300 -0.313 0.000 2.239 455 C HA 0.650 5.171 4.460 0.103 0.000 0.325 455 C C 0.314 175.174 174.990 -0.218 0.000 1.231 455 C CA -0.471 58.416 59.018 -0.219 0.000 1.652 455 C CB -1.508 26.006 27.740 -0.376 0.000 2.284 455 C HN 0.811 nan 8.230 nan 0.000 0.499 456 F N 3.600 123.607 119.950 0.094 0.000 2.727 456 F HA 0.343 4.929 4.527 0.100 0.000 0.302 456 F C 1.466 177.326 175.800 0.101 0.000 1.097 456 F CA 0.300 58.362 58.000 0.104 0.000 1.330 456 F CB -0.172 38.878 39.000 0.083 0.000 1.084 456 F HN 0.704 nan 8.300 nan 0.000 0.578 457 A N 0.374 123.328 122.820 0.224 0.000 2.279 457 A HA 0.623 5.005 4.320 0.103 0.000 0.303 457 A C -2.409 175.276 177.584 0.168 0.000 1.108 457 A CA -1.687 50.446 52.037 0.160 0.000 0.830 457 A CB -0.027 19.038 19.000 0.109 0.000 1.106 457 A HN -0.118 nan 8.150 nan 0.000 0.493 458 P HA 0.132 nan 4.420 nan 0.000 0.271 458 P C 0.392 177.658 177.300 -0.058 0.000 1.216 458 P CA -0.064 63.046 63.100 0.016 0.000 0.776 458 P CB 0.595 32.291 31.700 -0.007 0.000 0.881 459 Q N 2.486 122.079 119.800 -0.346 0.000 2.152 459 Q HA -0.253 4.149 4.340 0.103 0.000 0.206 459 Q C 1.798 177.646 176.000 -0.253 0.000 0.985 459 Q CA 1.698 57.081 55.803 -0.701 0.000 0.863 459 Q CB -0.051 28.132 28.738 -0.925 0.000 0.904 459 Q HN 0.336 nan 8.270 nan 0.000 0.422 460 R N -0.448 119.958 120.500 -0.158 0.000 2.127 460 R HA -0.191 4.211 4.340 0.103 0.000 0.238 460 R C 2.105 178.396 176.300 -0.015 0.000 1.134 460 R CA 1.727 57.783 56.100 -0.073 0.000 0.975 460 R CB -0.049 30.218 30.300 -0.054 0.000 0.865 460 R HN 0.439 nan 8.270 nan 0.000 0.447 461 Q N -1.292 118.505 119.800 -0.005 0.000 2.387 461 Q HA 0.077 4.479 4.340 0.103 0.000 0.212 461 Q C 0.430 176.440 176.000 0.018 0.000 0.925 461 Q CA 0.252 56.061 55.803 0.011 0.000 0.901 461 Q CB 0.784 29.515 28.738 -0.011 0.000 1.020 461 Q HN 0.142 nan 8.270 nan 0.000 0.545 462 C N 3.384 122.723 119.300 0.064 0.000 2.184 462 C HA 0.413 4.935 4.460 0.103 0.000 0.328 462 C C 0.834 176.005 174.990 0.301 0.000 1.081 462 C CA -0.588 58.496 59.018 0.111 0.000 1.533 462 C CB -1.205 26.600 27.740 0.109 0.000 1.905 462 C HN 0.412 nan 8.230 nan 0.000 0.439 463 T N 0.647 115.492 114.554 0.485 0.000 2.824 463 T HA 0.241 4.652 4.350 0.103 0.000 0.277 463 T C 1.151 175.992 174.700 0.234 0.000 0.975 463 T CA -0.178 62.095 62.100 0.289 0.000 0.966 463 T CB 0.902 69.859 68.868 0.148 0.000 1.054 463 T HN 0.724 nan 8.240 nan 0.000 0.533 464 E N -0.491 119.794 120.200 0.141 0.000 2.085 464 E HA -0.148 4.264 4.350 0.103 0.000 0.194 464 E C 1.944 178.582 176.600 0.063 0.000 0.994 464 E CA 1.156 57.619 56.400 0.106 0.000 0.801 464 E CB -0.178 29.561 29.700 0.065 0.000 0.743 464 E HN 0.503 nan 8.360 nan 0.000 0.453 465 V N 0.325 120.228 119.914 -0.018 0.000 2.515 465 V HA -0.230 3.952 4.120 0.103 0.000 0.250 465 V C 1.568 177.643 176.094 -0.033 0.000 1.058 465 V CA 2.282 64.545 62.300 -0.062 0.000 1.064 465 V CB -0.403 31.337 31.823 -0.139 0.000 0.675 465 V HN 0.388 nan 8.190 nan 0.000 0.461 466 H N -0.340 118.779 119.070 0.082 0.000 2.321 466 H HA -0.108 4.509 4.556 0.102 0.000 0.300 466 H C 2.214 177.627 175.328 0.141 0.000 1.087 466 H CA 2.194 58.298 56.048 0.094 0.000 1.319 466 H CB -0.164 29.638 29.762 0.065 0.000 1.379 466 H HN 0.352 nan 8.280 nan 0.000 0.501 467 L N 0.503 121.879 121.223 0.255 0.000 2.046 467 L HA -0.177 4.225 4.340 0.103 0.000 0.208 467 L C 2.260 179.292 176.870 0.269 0.000 1.077 467 L CA 1.334 56.320 54.840 0.242 0.000 0.747 467 L CB -0.271 41.876 42.059 0.147 0.000 0.896 467 L HN 0.248 nan 8.230 nan 0.000 0.432 468 K N -0.775 119.729 120.400 0.174 0.000 2.103 468 K HA -0.124 4.258 4.320 0.103 0.000 0.204 468 K C 2.424 179.108 176.600 0.140 0.000 1.052 468 K CA 1.388 57.757 56.287 0.136 0.000 0.945 468 K CB -0.155 32.392 32.500 0.078 0.000 0.722 468 K HN 0.119 nan 8.250 nan 0.000 0.443 469 S N 0.844 116.633 115.700 0.147 0.000 2.355 469 S HA -0.158 4.374 4.470 0.103 0.000 0.222 469 S C 1.792 176.494 174.600 0.169 0.000 1.031 469 S CA 0.936 59.216 58.200 0.133 0.000 0.993 469 S CB -0.330 62.944 63.200 0.124 0.000 0.859 469 S HN 0.337 nan 8.310 nan 0.000 0.453 470 F N 2.329 122.335 119.950 0.094 0.000 2.091 470 F HA -0.133 4.461 4.527 0.112 0.000 0.299 470 F C 2.342 178.196 175.800 0.090 0.000 1.103 470 F CA 2.311 60.366 58.000 0.090 0.000 1.228 470 F CB -1.176 37.888 39.000 0.107 0.000 0.984 470 F HN 0.175 nan 8.300 nan 0.000 0.477 471 T N -0.197 114.404 114.554 0.080 0.000 2.720 471 T HA -0.244 4.168 4.350 0.103 0.000 0.268 471 T C 1.679 176.340 174.700 -0.064 0.000 1.037 471 T CA 1.717 63.820 62.100 0.004 0.000 1.144 471 T CB -0.383 68.643 68.868 0.263 0.000 0.864 471 T HN 0.360 nan 8.240 nan 0.000 0.444 472 E N 0.959 121.157 120.200 -0.003 0.000 2.072 472 E HA -0.131 4.281 4.350 0.103 0.000 0.191 472 E C 2.341 178.905 176.600 -0.059 0.000 0.985 472 E CA 1.192 57.585 56.400 -0.011 0.000 0.801 472 E CB -0.224 29.487 29.700 0.020 0.000 0.750 472 E HN 0.295 nan 8.360 nan 0.000 0.452 473 Q N -0.189 119.562 119.800 -0.082 0.000 2.079 473 Q HA -0.107 4.295 4.340 0.103 0.000 0.200 473 Q C 2.262 178.159 176.000 -0.171 0.000 0.974 473 Q CA 1.033 56.779 55.803 -0.095 0.000 0.840 473 Q CB -0.486 28.218 28.738 -0.056 0.000 0.898 473 Q HN 0.338 nan 8.270 nan 0.000 0.430 474 L N 1.103 122.132 121.223 -0.323 0.000 2.093 474 L HA -0.123 4.279 4.340 0.103 0.000 0.208 474 L C 2.462 179.179 176.870 -0.254 0.000 1.085 474 L CA 1.639 56.251 54.840 -0.380 0.000 0.755 474 L CB -0.443 41.208 42.059 -0.680 0.000 0.904 474 L HN 0.077 nan 8.230 nan 0.000 0.435 475 R N -0.337 120.047 120.500 -0.193 0.000 2.073 475 R HA -0.192 4.210 4.340 0.103 0.000 0.234 475 R C 2.253 178.500 176.300 -0.088 0.000 1.134 475 R CA 1.872 57.899 56.100 -0.121 0.000 0.952 475 R CB -0.106 30.164 30.300 -0.051 0.000 0.850 475 R HN 0.380 nan 8.270 nan 0.000 0.433 476 K N 0.212 120.568 120.400 -0.074 0.000 2.025 476 K HA -0.118 4.264 4.320 0.103 0.000 0.207 476 K C 2.167 178.736 176.600 -0.051 0.000 1.049 476 K CA 1.501 57.758 56.287 -0.050 0.000 0.933 476 K CB -0.229 32.248 32.500 -0.038 0.000 0.714 476 K HN 0.258 nan 8.250 nan 0.000 0.438 477 I N 1.287 121.818 120.570 -0.066 0.000 2.286 477 I HA -0.267 3.965 4.170 0.103 0.000 0.245 477 I C 2.304 178.395 176.117 -0.045 0.000 1.104 477 I CA 1.293 62.562 61.300 -0.053 0.000 1.397 477 I CB -0.063 37.903 38.000 -0.056 0.000 1.072 477 I HN 0.177 nan 8.210 nan 0.000 0.417 478 S N 0.890 116.549 115.700 -0.069 0.000 2.382 478 S HA -0.234 4.298 4.470 0.103 0.000 0.228 478 S C 2.283 176.868 174.600 -0.026 0.000 1.027 478 S CA 0.757 58.926 58.200 -0.052 0.000 0.991 478 S CB -0.614 62.515 63.200 -0.119 0.000 0.823 478 S HN 0.456 nan 8.310 nan 0.000 0.469 479 R N 1.825 122.303 120.500 -0.037 0.000 2.073 479 R HA -0.121 4.281 4.340 0.103 0.000 0.234 479 R C 1.373 177.671 176.300 -0.004 0.000 1.134 479 R CA 2.087 58.175 56.100 -0.019 0.000 0.952 479 R CB -1.292 28.994 30.300 -0.023 0.000 0.850 479 R HN 0.360 nan 8.270 nan 0.000 0.433 480 D N 0.481 120.874 120.400 -0.011 0.000 2.133 480 D HA -0.157 4.545 4.640 0.103 0.000 0.195 480 D C 1.366 177.667 176.300 0.002 0.000 0.997 480 D CA 1.908 55.902 54.000 -0.010 0.000 0.840 480 D CB -0.212 40.575 40.800 -0.021 0.000 0.947 480 D HN 0.401 nan 8.370 nan 0.000 0.452 481 A N -0.731 122.100 122.820 0.019 0.000 2.278 481 A HA 0.440 4.822 4.320 0.103 0.000 0.212 481 A C 1.646 179.323 177.584 0.154 0.000 1.213 481 A CA 0.908 52.978 52.037 0.056 0.000 0.840 481 A CB -0.322 18.726 19.000 0.079 0.000 0.866 481 A HN 0.255 nan 8.150 nan 0.000 0.489 482 G N -0.400 108.457 108.800 0.094 0.000 2.160 482 G HA2 -0.276 3.746 3.960 0.103 0.000 0.251 482 G HA3 -0.276 3.746 3.960 0.103 0.000 0.251 482 G C 0.266 175.216 174.900 0.083 0.000 1.008 482 G CA 0.634 45.789 45.100 0.093 0.000 0.724 482 G HN 1.274 nan 8.290 nan 0.000 0.514 483 M N -1.581 118.058 119.600 0.065 0.000 3.287 483 M HA 0.404 4.946 4.480 0.103 0.000 0.336 483 M C -2.861 173.415 176.300 -0.040 0.000 1.573 483 M CA -1.894 53.406 55.300 -0.000 0.000 0.609 483 M CB 1.429 34.020 32.600 -0.016 0.000 1.421 483 M HN -0.056 nan 8.290 nan 0.000 0.476 484 P HA 0.153 nan 4.420 nan 0.000 0.263 484 P C -0.636 176.602 177.300 -0.104 0.000 1.195 484 P CA 0.587 63.651 63.100 -0.060 0.000 0.762 484 P CB 0.853 32.535 31.700 -0.030 0.000 0.799 485 I N 3.100 123.563 120.570 -0.178 0.000 2.315 485 I HA 0.159 4.391 4.170 0.103 0.000 0.291 485 I C 1.324 177.343 176.117 -0.163 0.000 1.006 485 I CA -0.715 60.397 61.300 -0.314 0.000 1.265 485 I CB 0.834 38.474 38.000 -0.601 0.000 1.387 485 I HN 0.397 nan 8.210 nan 0.000 0.475 486 Q N 4.059 123.868 119.800 0.013 0.000 2.342 486 Q HA -0.096 4.306 4.340 0.103 0.000 0.330 486 Q C 1.316 177.511 176.000 0.326 0.000 1.117 486 Q CA 0.774 56.703 55.803 0.210 0.000 1.010 486 Q CB 0.832 29.774 28.738 0.341 0.000 1.204 486 Q HN 0.907 nan 8.270 nan 0.000 0.400 487 G N 2.518 111.444 108.800 0.211 0.000 2.509 487 G HA2 -0.196 3.826 3.960 0.103 0.000 0.218 487 G HA3 -0.196 3.826 3.960 0.103 0.000 0.218 487 G C 0.239 175.299 174.900 0.267 0.000 1.124 487 G CA 0.435 45.660 45.100 0.208 0.000 0.776 487 G HN 0.544 nan 8.290 nan 0.000 0.547 488 Q N 0.818 120.756 119.800 0.231 0.000 2.363 488 Q HA 0.371 4.773 4.340 0.103 0.000 0.265 488 Q C -2.560 173.272 176.000 -0.281 0.000 1.032 488 Q CA -2.693 53.121 55.803 0.017 0.000 0.746 488 Q CB 2.680 31.414 28.738 -0.006 0.000 1.237 488 Q HN 0.046 nan 8.270 nan 0.000 0.475 489 P HA 0.000 nan 4.420 nan 0.000 0.272 489 P C 0.520 177.445 177.300 -0.625 0.000 1.223 489 P CA -0.116 62.208 63.100 -1.294 0.000 0.784 489 P CB 0.980 31.840 31.700 -1.399 0.000 0.923 490 C N 0.989 119.944 119.300 -0.576 0.000 2.522 490 C HA 0.443 4.965 4.460 0.103 0.000 0.271 490 C C 0.429 175.210 174.990 -0.348 0.000 1.425 490 C CA -0.417 58.359 59.018 -0.402 0.000 1.751 490 C CB -2.059 25.385 27.740 -0.494 0.000 1.775 490 C HN 0.548 nan 8.230 nan 0.000 0.557 491 F N -0.712 118.923 119.950 -0.526 0.000 2.669 491 F HA 0.488 5.075 4.527 0.100 0.000 0.315 491 F C -1.496 174.120 175.800 -0.306 0.000 1.109 491 F CA -0.718 57.062 58.000 -0.366 0.000 1.028 491 F CB 0.647 39.367 39.000 -0.466 0.000 1.287 491 F HN 0.069 nan 8.300 nan 0.000 0.452 492 C N 7.201 126.096 119.300 -0.675 0.000 2.892 492 C HA 0.633 5.155 4.460 0.103 0.000 0.360 492 C C -1.639 172.952 174.990 -0.664 0.000 1.054 492 C CA -0.389 58.329 59.018 -0.499 0.000 1.326 492 C CB 0.087 27.632 27.740 -0.325 0.000 1.806 492 C HN 0.916 nan 8.230 nan 0.000 0.490 493 K N 3.537 123.534 120.400 -0.672 0.000 2.482 493 K HA 0.561 4.943 4.320 0.103 0.000 0.257 493 K C -1.626 174.723 176.600 -0.419 0.000 0.969 493 K CA -0.563 55.424 56.287 -0.501 0.000 0.842 493 K CB 2.250 34.446 32.500 -0.507 0.000 1.359 493 K HN 0.536 nan 8.250 nan 0.000 0.441 494 Y N 0.237 120.432 120.300 -0.176 0.000 2.334 494 Y HA 0.577 5.191 4.550 0.106 0.000 0.328 494 Y C 0.216 175.994 175.900 -0.204 0.000 1.130 494 Y CA -0.441 57.551 58.100 -0.181 0.000 1.163 494 Y CB 1.930 40.321 38.460 -0.115 0.000 1.207 494 Y HN 0.657 nan 8.280 nan 0.000 0.471 495 A N 2.183 124.895 122.820 -0.181 0.000 2.566 495 A HA 0.777 5.159 4.320 0.103 0.000 0.292 495 A C -1.527 176.068 177.584 0.017 0.000 1.112 495 A CA -0.979 50.968 52.037 -0.151 0.000 0.707 495 A CB 1.889 20.697 19.000 -0.320 0.000 1.302 495 A HN 0.718 nan 8.150 nan 0.000 0.409 496 Q N 0.035 119.924 119.800 0.149 0.000 2.323 496 Q HA 0.567 4.969 4.340 0.103 0.000 0.271 496 Q C -0.158 175.975 176.000 0.222 0.000 1.048 496 Q CA -0.189 55.743 55.803 0.214 0.000 0.792 496 Q CB 2.303 31.110 28.738 0.116 0.000 1.280 496 Q HN 2.235 nan 8.270 nan 0.000 0.441 497 G N 0.624 109.556 108.800 0.219 0.000 2.712 497 G HA2 -0.093 3.929 3.960 0.103 0.000 0.686 497 G HA3 -0.093 3.929 3.960 0.103 0.000 0.686 497 G C 0.411 175.337 174.900 0.044 0.000 1.321 497 G CA -0.315 44.844 45.100 0.099 0.000 0.813 497 G HN 0.722 nan 8.290 nan 0.000 0.599 498 A N 0.029 122.825 122.820 -0.040 0.000 1.933 498 A HA 0.043 4.425 4.320 0.103 0.000 0.218 498 A C 2.012 179.549 177.584 -0.078 0.000 1.175 498 A CA 2.456 54.425 52.037 -0.112 0.000 0.628 498 A CB -0.352 18.588 19.000 -0.100 0.000 0.814 498 A HN 0.771 nan 8.150 nan 0.000 0.444 499 D N 0.076 120.461 120.400 -0.025 0.000 2.263 499 D HA -0.111 4.591 4.640 0.103 0.000 0.208 499 D C 2.239 178.540 176.300 0.003 0.000 0.971 499 D CA 1.532 55.523 54.000 -0.015 0.000 0.867 499 D CB -0.206 40.595 40.800 0.001 0.000 0.929 499 D HN 0.617 nan 8.370 nan 0.000 0.492 500 S N -0.733 114.997 115.700 0.050 0.000 2.527 500 S HA -0.010 4.522 4.470 0.103 0.000 0.222 500 S C 2.023 176.671 174.600 0.080 0.000 0.985 500 S CA 0.073 58.332 58.200 0.098 0.000 0.921 500 S CB -0.107 63.200 63.200 0.179 0.000 0.772 500 S HN 0.045 nan 8.310 nan 0.000 0.529 501 V N 2.074 121.965 119.914 -0.038 0.000 2.244 501 V HA -0.160 4.022 4.120 0.103 0.000 0.244 501 V C 2.808 178.651 176.094 -0.419 0.000 1.042 501 V CA 2.265 64.371 62.300 -0.323 0.000 1.006 501 V CB -0.859 30.627 31.823 -0.562 0.000 0.641 501 V HN 0.587 nan 8.190 nan 0.000 0.446 502 E N 0.146 120.205 120.200 -0.235 0.000 2.051 502 E HA -0.201 4.211 4.350 0.103 0.000 0.192 502 E C -0.120 176.482 176.600 0.003 0.000 0.991 502 E CA 1.727 58.059 56.400 -0.113 0.000 0.799 502 E CB -0.841 28.822 29.700 -0.062 0.000 0.748 502 E HN 0.479 nan 8.360 nan 0.000 0.449 503 P HA -0.206 nan 4.420 nan 0.000 0.215 503 P C 1.533 178.912 177.300 0.131 0.000 1.157 503 P CA 1.481 64.621 63.100 0.067 0.000 0.874 503 P CB -0.159 31.570 31.700 0.049 0.000 0.790 504 M N -2.293 117.395 119.600 0.147 0.000 2.132 504 M HA -0.142 4.399 4.480 0.103 0.000 0.263 504 M C 1.581 178.108 176.300 0.380 0.000 1.065 504 M CA 1.925 57.379 55.300 0.255 0.000 1.122 504 M CB -0.328 32.447 32.600 0.292 0.000 1.365 504 M HN -0.208 nan 8.290 nan 0.000 0.411 505 F N 0.632 120.622 119.950 0.066 0.000 2.206 505 F HA -0.038 4.554 4.527 0.108 0.000 0.298 505 F C 2.495 178.301 175.800 0.009 0.000 1.090 505 F CA 1.082 59.094 58.000 0.021 0.000 1.323 505 F CB -1.167 37.850 39.000 0.027 0.000 1.028 505 F HN 0.164 nan 8.300 nan 0.000 0.492 506 R N -0.776 119.862 120.500 0.230 0.000 2.091 506 R HA -0.231 4.171 4.340 0.103 0.000 0.238 506 R C 2.122 178.483 176.300 0.101 0.000 1.136 506 R CA 1.808 57.985 56.100 0.128 0.000 0.959 506 R CB -0.840 29.522 30.300 0.103 0.000 0.856 506 R HN 0.332 nan 8.270 nan 0.000 0.437 507 H N 0.817 119.918 119.070 0.053 0.000 2.319 507 H HA -0.079 4.538 4.556 0.103 0.000 0.299 507 H C 1.932 177.253 175.328 -0.012 0.000 1.092 507 H CA 1.751 57.812 56.048 0.022 0.000 1.302 507 H CB -0.214 29.577 29.762 0.049 0.000 1.373 507 H HN 0.068 nan 8.280 nan 0.000 0.497 508 L N 0.123 121.292 121.223 -0.091 0.000 2.017 508 L HA -0.168 4.234 4.340 0.103 0.000 0.208 508 L C 2.724 179.539 176.870 -0.091 0.000 1.073 508 L CA 1.873 56.618 54.840 -0.158 0.000 0.745 508 L CB -0.438 41.463 42.059 -0.263 0.000 0.894 508 L HN 0.306 nan 8.230 nan 0.000 0.432 509 K N 0.523 120.878 120.400 -0.074 0.000 2.097 509 K HA -0.158 4.223 4.320 0.103 0.000 0.205 509 K C 1.621 178.174 176.600 -0.077 0.000 1.050 509 K CA 1.668 57.921 56.287 -0.056 0.000 0.938 509 K CB -0.045 32.440 32.500 -0.026 0.000 0.718 509 K HN 0.412 nan 8.250 nan 0.000 0.442 510 N N -1.042 117.592 118.700 -0.109 0.000 2.457 510 N HA -0.045 4.757 4.740 0.103 0.000 0.180 510 N C 0.736 176.116 175.510 -0.217 0.000 1.050 510 N CA 0.982 53.955 53.050 -0.127 0.000 0.906 510 N CB 0.356 38.790 38.487 -0.088 0.000 0.968 510 N HN 0.128 nan 8.380 nan 0.000 0.445 511 T N -1.056 113.284 114.554 -0.357 0.000 3.018 511 T HA 0.092 4.504 4.350 0.103 0.000 0.246 511 T C -0.398 173.901 174.700 -0.668 0.000 1.026 511 T CA 0.372 62.121 62.100 -0.584 0.000 1.081 511 T CB 0.188 68.475 68.868 -0.969 0.000 0.970 511 T HN 0.077 nan 8.240 nan 0.000 0.475 512 Y N 2.188 122.387 120.300 -0.168 0.000 2.721 512 Y HA 0.671 5.285 4.550 0.107 0.000 0.328 512 Y C 0.397 176.246 175.900 -0.085 0.000 1.003 512 Y CA -1.718 56.314 58.100 -0.113 0.000 1.275 512 Y CB 0.104 38.489 38.460 -0.124 0.000 1.097 512 Y HN 0.095 nan 8.280 nan 0.000 0.514 513 A N 1.632 124.464 122.820 0.019 0.000 2.540 513 A HA 0.410 4.792 4.320 0.103 0.000 0.239 513 A C 1.447 179.052 177.584 0.035 0.000 1.061 513 A CA 0.825 52.867 52.037 0.010 0.000 0.758 513 A CB -0.553 18.441 19.000 -0.009 0.000 0.991 513 A HN 1.487 nan 8.150 nan 0.000 0.502 514 G N 0.670 109.481 108.800 0.018 0.000 2.143 514 G HA2 -0.129 3.893 3.960 0.103 0.000 0.248 514 G HA3 -0.129 3.893 3.960 0.103 0.000 0.248 514 G C 0.129 175.044 174.900 0.026 0.000 0.991 514 G CA 0.283 45.394 45.100 0.018 0.000 0.689 514 G HN 1.676 nan 8.290 nan 0.000 0.522 515 L N 0.281 121.519 121.223 0.026 0.000 2.559 515 L HA 0.370 4.772 4.340 0.103 0.000 0.274 515 L C 1.350 178.219 176.870 -0.001 0.000 1.205 515 L CA 1.216 56.063 54.840 0.011 0.000 0.907 515 L CB 0.591 42.642 42.059 -0.013 0.000 1.153 515 L HN 0.395 nan 8.230 nan 0.000 0.490 516 Q N 3.938 123.751 119.800 0.020 0.000 2.396 516 Q HA 0.322 4.724 4.340 0.103 0.000 0.220 516 Q C -0.792 175.210 176.000 0.004 0.000 0.900 516 Q CA 0.039 55.848 55.803 0.010 0.000 0.925 516 Q CB 0.748 29.500 28.738 0.023 0.000 1.065 516 Q HN 0.582 nan 8.270 nan 0.000 0.535 517 L N -0.271 120.972 121.223 0.034 0.000 2.592 517 L HA 0.382 4.784 4.340 0.103 0.000 0.258 517 L C -1.915 174.985 176.870 0.049 0.000 0.926 517 L CA -0.705 54.156 54.840 0.034 0.000 0.885 517 L CB 2.341 44.435 42.059 0.057 0.000 1.380 517 L HN -0.290 nan 8.230 nan 0.000 0.415 518 V N 4.940 124.838 119.914 -0.026 0.000 2.357 518 V HA 0.496 4.678 4.120 0.103 0.000 0.284 518 V C -0.329 175.814 176.094 0.080 0.000 1.018 518 V CA -0.740 61.541 62.300 -0.032 0.000 0.841 518 V CB 1.685 33.335 31.823 -0.289 0.000 0.991 518 V HN 0.512 nan 8.190 nan 0.000 0.437 519 V N 6.193 126.231 119.914 0.206 0.000 2.432 519 V HA 0.303 4.485 4.120 0.103 0.000 0.271 519 V C 0.068 176.297 176.094 0.224 0.000 1.046 519 V CA -0.291 62.153 62.300 0.239 0.000 0.945 519 V CB 1.519 33.562 31.823 0.366 0.000 0.992 519 V HN 0.612 nan 8.190 nan 0.000 0.471 520 V N 7.102 127.151 119.914 0.225 0.000 2.357 520 V HA 0.446 4.628 4.120 0.103 0.000 0.284 520 V C 0.007 176.244 176.094 0.238 0.000 1.018 520 V CA -0.396 62.085 62.300 0.302 0.000 0.841 520 V CB 1.521 33.556 31.823 0.353 0.000 0.991 520 V HN 0.658 nan 8.190 nan 0.000 0.437 521 I N 6.428 127.125 120.570 0.212 0.000 2.325 521 I HA 0.412 4.644 4.170 0.103 0.000 0.291 521 I C -0.357 175.873 176.117 0.189 0.000 1.019 521 I CA -0.094 61.275 61.300 0.115 0.000 1.302 521 I CB 0.924 38.930 38.000 0.010 0.000 1.401 521 I HN 0.361 nan 8.210 nan 0.000 0.485 522 L N 8.117 129.421 121.223 0.134 0.000 2.333 522 L HA 0.472 4.874 4.340 0.103 0.000 0.269 522 L C -1.639 175.274 176.870 0.073 0.000 1.010 522 L CA -1.519 53.401 54.840 0.133 0.000 0.818 522 L CB 2.110 44.237 42.059 0.113 0.000 1.306 522 L HN 0.350 nan 8.230 nan 0.000 0.430 523 P HA 0.084 nan 4.420 nan 0.000 0.236 523 P C 0.531 177.840 177.300 0.016 0.000 1.177 523 P CA 0.724 63.846 63.100 0.038 0.000 0.773 523 P CB 1.070 32.799 31.700 0.050 0.000 0.878 524 G N -0.372 108.436 108.800 0.013 0.000 2.553 524 G HA2 -0.016 4.006 3.960 0.103 0.000 0.106 524 G HA3 -0.016 4.006 3.960 0.103 0.000 0.106 524 G C -1.409 173.478 174.900 -0.022 0.000 1.126 524 G CA -0.675 44.419 45.100 -0.010 0.000 1.075 524 G HN -0.159 nan 8.290 nan 0.000 0.472 525 K N 1.263 121.646 120.400 -0.028 0.000 2.368 525 K HA 0.600 4.981 4.320 0.103 0.000 0.282 525 K C -0.181 176.417 176.600 -0.004 0.000 1.035 525 K CA 0.428 56.696 56.287 -0.032 0.000 0.973 525 K CB 0.868 33.350 32.500 -0.030 0.000 0.957 525 K HN 0.856 nan 8.250 nan 0.000 0.474 526 T N 1.669 116.228 114.554 0.009 0.000 2.957 526 T HA 0.270 4.682 4.350 0.103 0.000 0.336 526 T C -2.206 172.509 174.700 0.025 0.000 1.462 526 T CA -1.152 60.958 62.100 0.017 0.000 1.073 526 T CB 1.270 70.149 68.868 0.018 0.000 1.319 526 T HN 0.252 nan 8.240 nan 0.000 0.485 527 P HA 0.015 nan 4.420 nan 0.000 0.225 527 P C 1.598 178.867 177.300 -0.052 0.000 1.148 527 P CA 0.538 63.632 63.100 -0.009 0.000 0.779 527 P CB -0.006 31.682 31.700 -0.019 0.000 0.780 528 V N -0.637 119.221 119.914 -0.092 0.000 2.407 528 V HA -0.260 3.922 4.120 0.103 0.000 0.248 528 V C 2.502 178.482 176.094 -0.191 0.000 1.055 528 V CA 1.678 63.833 62.300 -0.243 0.000 1.049 528 V CB -1.403 30.176 31.823 -0.407 0.000 0.662 528 V HN 0.040 nan 8.190 nan 0.000 0.455 529 Y N 1.490 121.697 120.300 -0.154 0.000 2.097 529 Y HA -0.304 4.305 4.550 0.099 0.000 0.282 529 Y C 2.429 178.285 175.900 -0.074 0.000 1.152 529 Y CA 2.058 60.101 58.100 -0.094 0.000 1.136 529 Y CB -0.494 37.937 38.460 -0.048 0.000 0.975 529 Y HN 0.160 nan 8.280 nan 0.000 0.498 530 A N -0.218 122.576 122.820 -0.045 0.000 1.940 530 A HA -0.238 4.143 4.320 0.103 0.000 0.219 530 A C 2.059 179.540 177.584 -0.172 0.000 1.176 530 A CA 1.991 53.962 52.037 -0.109 0.000 0.631 530 A CB -0.799 18.201 19.000 0.001 0.000 0.814 530 A HN 0.588 nan 8.150 nan 0.000 0.446 531 E N -0.152 119.944 120.200 -0.173 0.000 2.072 531 E HA -0.084 4.328 4.350 0.103 0.000 0.190 531 E C 1.817 178.280 176.600 -0.229 0.000 0.982 531 E CA 1.368 57.655 56.400 -0.189 0.000 0.803 531 E CB -0.409 29.168 29.700 -0.205 0.000 0.755 531 E HN 0.221 nan 8.360 nan 0.000 0.453 532 V N 1.217 120.965 119.914 -0.276 0.000 2.332 532 V HA -0.259 3.923 4.120 0.103 0.000 0.248 532 V C 2.251 178.301 176.094 -0.075 0.000 1.055 532 V CA 1.958 64.163 62.300 -0.158 0.000 1.038 532 V CB -0.476 31.291 31.823 -0.093 0.000 0.651 532 V HN 0.202 nan 8.190 nan 0.000 0.450 533 K N -0.057 120.197 120.400 -0.245 0.000 2.057 533 K HA -0.127 4.255 4.320 0.103 0.000 0.206 533 K C 2.193 178.734 176.600 -0.098 0.000 1.050 533 K CA 1.285 57.451 56.287 -0.203 0.000 0.935 533 K CB -0.559 31.733 32.500 -0.346 0.000 0.715 533 K HN 0.384 nan 8.250 nan 0.000 0.439 534 R N 0.922 121.361 120.500 -0.102 0.000 2.083 534 R HA -0.119 4.283 4.340 0.103 0.000 0.237 534 R C 2.132 178.417 176.300 -0.025 0.000 1.137 534 R CA 1.532 57.597 56.100 -0.058 0.000 0.951 534 R CB -0.169 30.093 30.300 -0.064 0.000 0.851 534 R HN -0.051 nan 8.270 nan 0.000 0.434 535 V N 0.035 119.938 119.914 -0.019 0.000 2.270 535 V HA -0.120 4.062 4.120 0.103 0.000 0.245 535 V C 2.423 178.591 176.094 0.123 0.000 1.043 535 V CA 2.056 64.382 62.300 0.044 0.000 1.014 535 V CB -0.884 30.944 31.823 0.009 0.000 0.645 535 V HN 0.665 nan 8.190 nan 0.000 0.447 536 G N -0.417 108.486 108.800 0.172 0.000 2.404 536 G HA2 -0.208 3.814 3.960 0.103 0.000 0.215 536 G HA3 -0.208 3.814 3.960 0.103 0.000 0.215 536 G C 1.222 176.148 174.900 0.042 0.000 1.174 536 G CA 1.022 46.199 45.100 0.128 0.000 0.780 536 G HN 0.507 nan 8.290 nan 0.000 0.537 537 D N -0.300 120.111 120.400 0.018 0.000 2.162 537 D HA 0.028 4.730 4.640 0.103 0.000 0.205 537 D C 2.515 178.817 176.300 0.002 0.000 0.964 537 D CA 1.328 55.328 54.000 0.000 0.000 0.847 537 D CB -0.137 40.654 40.800 -0.014 0.000 0.988 537 D HN 0.275 nan 8.370 nan 0.000 0.480 538 T N -0.625 113.931 114.554 0.004 0.000 3.018 538 T HA 0.120 4.532 4.350 0.103 0.000 0.246 538 T C 2.019 176.723 174.700 0.007 0.000 1.026 538 T CA 0.057 62.158 62.100 0.001 0.000 1.081 538 T CB 0.657 69.522 68.868 -0.006 0.000 0.970 538 T HN -0.084 nan 8.240 nan 0.000 0.475 539 V N 0.751 120.674 119.914 0.016 0.000 2.521 539 V HA 0.208 4.390 4.120 0.103 0.000 0.239 539 V C 1.708 177.818 176.094 0.026 0.000 1.053 539 V CA 0.773 63.084 62.300 0.019 0.000 1.073 539 V CB -0.087 31.749 31.823 0.022 0.000 0.746 539 V HN 0.236 nan 8.190 nan 0.000 0.476 540 L N 0.453 121.701 121.223 0.042 0.000 2.638 540 L HA 0.491 4.893 4.340 0.103 0.000 0.232 540 L C 1.493 178.375 176.870 0.020 0.000 1.099 540 L CA 0.990 55.854 54.840 0.041 0.000 0.883 540 L CB -0.703 41.404 42.059 0.080 0.000 1.136 540 L HN 0.522 nan 8.230 nan 0.000 0.492 541 G N 1.148 109.957 108.800 0.015 0.000 2.359 541 G HA2 -0.313 3.709 3.960 0.103 0.000 0.298 541 G HA3 -0.313 3.709 3.960 0.103 0.000 0.298 541 G C 0.058 174.950 174.900 -0.014 0.000 1.030 541 G CA 0.462 45.562 45.100 -0.001 0.000 1.149 541 G HN 0.266 nan 8.290 nan 0.000 0.512 542 M N 0.330 119.919 119.600 -0.019 0.000 2.326 542 M HA 0.625 5.167 4.480 0.103 0.000 0.306 542 M C 0.433 176.696 176.300 -0.062 0.000 1.054 542 M CA -0.576 54.690 55.300 -0.057 0.000 0.922 542 M CB 2.350 34.885 32.600 -0.108 0.000 1.632 542 M HN 0.553 nan 8.290 nan 0.000 0.436 543 A N 2.328 125.111 122.820 -0.061 0.000 2.492 543 A HA 0.532 4.914 4.320 0.103 0.000 0.254 543 A C 0.209 177.757 177.584 -0.060 0.000 1.091 543 A CA -0.031 51.978 52.037 -0.046 0.000 0.768 543 A CB -0.257 18.720 19.000 -0.038 0.000 1.028 543 A HN 0.810 nan 8.150 nan 0.000 0.498 544 T N 0.342 114.877 114.554 -0.030 0.000 2.893 544 T HA 0.648 5.060 4.350 0.103 0.000 0.291 544 T C -0.799 173.925 174.700 0.041 0.000 1.028 544 T CA -0.750 61.343 62.100 -0.011 0.000 0.995 544 T CB 1.789 70.663 68.868 0.010 0.000 1.051 544 T HN 0.645 nan 8.240 nan 0.000 0.470 545 Q N 1.219 121.064 119.800 0.076 0.000 2.275 545 Q HA 0.524 4.926 4.340 0.103 0.000 0.266 545 Q C -1.309 174.778 176.000 0.145 0.000 1.002 545 Q CA -0.478 55.387 55.803 0.103 0.000 0.761 545 Q CB 0.977 29.766 28.738 0.085 0.000 1.255 545 Q HN 1.013 nan 8.270 nan 0.000 0.446 546 C N 2.177 121.582 119.300 0.175 0.000 2.534 546 C HA 0.845 5.367 4.460 0.103 0.000 0.385 546 C C -0.046 175.030 174.990 0.142 0.000 1.264 546 C CA -0.636 58.498 59.018 0.193 0.000 2.342 546 C CB 0.741 28.651 27.740 0.282 0.000 2.564 546 C HN 0.713 nan 8.230 nan 0.000 0.603 547 V N 3.276 123.257 119.914 0.111 0.000 2.888 547 V HA 0.390 4.572 4.120 0.103 0.000 0.309 547 V C -1.198 174.906 176.094 0.016 0.000 1.114 547 V CA -0.400 61.935 62.300 0.058 0.000 0.940 547 V CB 2.157 34.005 31.823 0.042 0.000 1.021 547 V HN 0.889 nan 8.190 nan 0.000 0.426 548 Q N 4.577 124.375 119.800 -0.004 0.000 2.314 548 Q HA 0.191 4.593 4.340 0.103 0.000 0.258 548 Q C 0.941 176.904 176.000 -0.061 0.000 0.954 548 Q CA -0.068 55.723 55.803 -0.019 0.000 0.890 548 Q CB 1.414 30.143 28.738 -0.017 0.000 1.210 548 Q HN 0.949 nan 8.270 nan 0.000 0.410 549 M N 3.747 123.315 119.600 -0.053 0.000 2.144 549 M HA -0.270 4.272 4.480 0.103 0.000 0.260 549 M C 1.708 177.942 176.300 -0.111 0.000 1.067 549 M CA 1.960 57.207 55.300 -0.089 0.000 1.095 549 M CB -0.021 32.549 32.600 -0.050 0.000 1.365 549 M HN 0.591 nan 8.290 nan 0.000 0.406 550 K N -0.663 119.693 120.400 -0.073 0.000 2.209 550 K HA -0.157 4.225 4.320 0.103 0.000 0.204 550 K C 0.957 177.529 176.600 -0.047 0.000 1.048 550 K CA 2.150 58.399 56.287 -0.062 0.000 0.940 550 K CB -0.739 31.740 32.500 -0.035 0.000 0.729 550 K HN 0.546 nan 8.250 nan 0.000 0.451 551 N N 0.437 119.110 118.700 -0.044 0.000 2.412 551 N HA -0.009 4.793 4.740 0.103 0.000 0.184 551 N C 1.181 176.681 175.510 -0.017 0.000 1.101 551 N CA 0.097 53.147 53.050 -0.001 0.000 0.881 551 N CB 0.503 39.007 38.487 0.028 0.000 0.969 551 N HN -0.029 nan 8.380 nan 0.000 0.459 552 V N 0.759 120.572 119.914 -0.169 0.000 2.599 552 V HA -0.092 4.089 4.120 0.103 0.000 0.245 552 V C 2.030 178.098 176.094 -0.042 0.000 1.046 552 V CA 1.236 63.362 62.300 -0.291 0.000 1.065 552 V CB -0.258 31.257 31.823 -0.514 0.000 0.703 552 V HN 0.231 nan 8.190 nan 0.000 0.464 553 Q N 0.242 119.973 119.800 -0.116 0.000 2.079 553 Q HA -0.021 4.381 4.340 0.103 0.000 0.200 553 Q C 0.818 176.869 176.000 0.086 0.000 0.974 553 Q CA 1.106 56.819 55.803 -0.149 0.000 0.840 553 Q CB 0.097 28.631 28.738 -0.340 0.000 0.898 553 Q HN 0.468 nan 8.270 nan 0.000 0.430 554 R N 1.271 121.804 120.500 0.056 0.000 2.468 554 R HA 0.215 4.617 4.340 0.103 0.000 0.302 554 R C -0.861 175.495 176.300 0.094 0.000 1.041 554 R CA -0.190 55.962 56.100 0.086 0.000 0.899 554 R CB 1.626 31.959 30.300 0.055 0.000 1.167 554 R HN 0.132 nan 8.270 nan 0.000 0.483 555 T N -0.644 113.989 114.554 0.131 0.000 2.899 555 T HA 0.497 4.909 4.350 0.103 0.000 0.284 555 T C 0.529 175.282 174.700 0.088 0.000 1.004 555 T CA -0.494 61.690 62.100 0.141 0.000 1.043 555 T CB 1.720 70.699 68.868 0.185 0.000 1.013 555 T HN 0.532 nan 8.240 nan 0.000 0.518 556 T N -1.356 113.243 114.554 0.075 0.000 2.906 556 T HA 0.554 4.966 4.350 0.103 0.000 0.295 556 T C -2.414 172.309 174.700 0.039 0.000 1.075 556 T CA -1.937 60.192 62.100 0.048 0.000 1.005 556 T CB 1.568 70.459 68.868 0.037 0.000 1.136 556 T HN 0.263 nan 8.240 nan 0.000 0.498 557 P HA -0.110 nan 4.420 nan 0.000 0.216 557 P C 1.632 178.938 177.300 0.010 0.000 1.150 557 P CA 1.008 64.113 63.100 0.009 0.000 0.837 557 P CB 0.155 31.855 31.700 0.000 0.000 0.786 558 Q N -0.165 119.643 119.800 0.013 0.000 2.084 558 Q HA -0.156 4.246 4.340 0.103 0.000 0.202 558 Q C 1.892 177.907 176.000 0.025 0.000 0.978 558 Q CA 2.633 58.444 55.803 0.013 0.000 0.844 558 Q CB -0.608 28.137 28.738 0.011 0.000 0.898 558 Q HN 0.288 nan 8.270 nan 0.000 0.426 559 T N -1.423 113.154 114.554 0.040 0.000 2.942 559 T HA -0.030 4.382 4.350 0.103 0.000 0.265 559 T C 1.867 176.612 174.700 0.076 0.000 1.062 559 T CA 0.800 62.935 62.100 0.058 0.000 1.139 559 T CB -0.287 68.622 68.868 0.069 0.000 0.883 559 T HN 0.255 nan 8.240 nan 0.000 0.468 560 L N 1.324 122.586 121.223 0.066 0.000 2.056 560 L HA -0.052 4.350 4.340 0.103 0.000 0.207 560 L C 3.202 180.086 176.870 0.022 0.000 1.078 560 L CA 1.355 56.221 54.840 0.044 0.000 0.749 560 L CB -0.727 41.330 42.059 -0.003 0.000 0.901 560 L HN 0.364 nan 8.230 nan 0.000 0.433 561 S N 0.261 115.969 115.700 0.015 0.000 2.359 561 S HA -0.236 4.295 4.470 0.103 0.000 0.224 561 S C 1.690 176.308 174.600 0.030 0.000 1.035 561 S CA 2.066 60.272 58.200 0.009 0.000 1.018 561 S CB -0.432 62.763 63.200 -0.008 0.000 0.876 561 S HN 0.493 nan 8.310 nan 0.000 0.448 562 N N 0.494 119.215 118.700 0.036 0.000 2.061 562 N HA -0.156 4.646 4.740 0.103 0.000 0.193 562 N C 1.748 177.295 175.510 0.061 0.000 1.030 562 N CA 1.548 54.625 53.050 0.045 0.000 0.856 562 N CB -0.312 38.202 38.487 0.044 0.000 1.023 562 N HN 0.298 nan 8.380 nan 0.000 0.424 563 L N 0.918 122.183 121.223 0.069 0.000 2.056 563 L HA -0.098 4.304 4.340 0.103 0.000 0.207 563 L C 2.105 179.011 176.870 0.060 0.000 1.078 563 L CA 1.506 56.393 54.840 0.079 0.000 0.749 563 L CB -0.562 41.567 42.059 0.117 0.000 0.901 563 L HN 0.265 nan 8.230 nan 0.000 0.433 564 C N -0.718 118.611 119.300 0.048 0.000 2.413 564 C HA -0.148 4.374 4.460 0.103 0.000 0.276 564 C C 2.728 177.796 174.990 0.130 0.000 1.248 564 C CA 0.862 59.916 59.018 0.060 0.000 1.742 564 C CB -1.090 26.687 27.740 0.063 0.000 2.017 564 C HN 0.569 nan 8.230 nan 0.000 0.481 565 L N 0.495 121.806 121.223 0.147 0.000 2.017 565 L HA -0.186 4.215 4.340 0.103 0.000 0.208 565 L C 2.630 179.577 176.870 0.128 0.000 1.073 565 L CA 1.643 56.600 54.840 0.195 0.000 0.745 565 L CB -0.559 41.580 42.059 0.133 0.000 0.894 565 L HN 0.364 nan 8.230 nan 0.000 0.432 566 K N 0.095 120.548 120.400 0.088 0.000 2.057 566 K HA -0.129 4.253 4.320 0.103 0.000 0.207 566 K C 2.067 178.696 176.600 0.048 0.000 1.049 566 K CA 1.287 57.615 56.287 0.068 0.000 0.931 566 K CB -0.198 32.343 32.500 0.069 0.000 0.714 566 K HN 0.236 nan 8.250 nan 0.000 0.440 567 I N 1.646 122.237 120.570 0.035 0.000 2.226 567 I HA -0.307 3.925 4.170 0.103 0.000 0.245 567 I C 2.461 178.560 176.117 -0.029 0.000 1.100 567 I CA 0.963 62.262 61.300 -0.002 0.000 1.374 567 I CB -0.380 37.602 38.000 -0.030 0.000 1.057 567 I HN 0.304 nan 8.210 nan 0.000 0.413 568 N N 1.057 119.737 118.700 -0.033 0.000 2.120 568 N HA -0.150 4.652 4.740 0.103 0.000 0.188 568 N C 1.931 177.409 175.510 -0.054 0.000 1.024 568 N CA 1.386 54.359 53.050 -0.130 0.000 0.852 568 N CB 0.095 38.384 38.487 -0.331 0.000 1.003 568 N HN 0.121 nan 8.380 nan 0.000 0.424 569 V N 1.635 121.556 119.914 0.011 0.000 2.332 569 V HA -0.204 3.978 4.120 0.103 0.000 0.248 569 V C 2.280 178.380 176.094 0.011 0.000 1.055 569 V CA 1.625 63.951 62.300 0.043 0.000 1.038 569 V CB -0.353 31.502 31.823 0.053 0.000 0.651 569 V HN 0.336 nan 8.190 nan 0.000 0.450 570 K N -0.658 119.738 120.400 -0.006 0.000 2.217 570 K HA 0.050 4.432 4.320 0.103 0.000 0.202 570 K C 1.891 178.460 176.600 -0.052 0.000 1.051 570 K CA 0.962 57.238 56.287 -0.018 0.000 0.952 570 K CB -0.002 32.495 32.500 -0.006 0.000 0.736 570 K HN 0.384 nan 8.250 nan 0.000 0.453 571 L N -0.393 120.782 121.223 -0.080 0.000 2.425 571 L HA 0.144 4.546 4.340 0.103 0.000 0.215 571 L C 1.416 178.170 176.870 -0.194 0.000 1.065 571 L CA -0.158 54.614 54.840 -0.113 0.000 0.842 571 L CB -0.035 41.961 42.059 -0.105 0.000 1.033 571 L HN 0.098 nan 8.230 nan 0.000 0.474 572 G N 0.000 108.637 108.800 -0.271 0.000 5.446 572 G HA2 0.000 4.022 3.960 0.103 0.000 0.244 572 G HA3 0.000 4.022 3.960 0.103 0.000 0.244 572 G CA 0.000 44.690 45.100 -0.683 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925