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 3lud_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 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 0.000 176.572 176.600 -0.047 0.000 0.988 440 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 440 K CB 0.000 32.502 32.500 0.004 0.000 1.064 441 Q N 0.078 119.819 119.800 -0.097 0.000 2.394 441 Q HA 0.162 4.493 4.340 -0.015 0.000 0.248 441 Q C -0.279 175.533 176.000 -0.315 0.000 0.992 441 Q CA -0.250 55.470 55.803 -0.139 0.000 0.888 441 Q CB 0.488 29.158 28.738 -0.113 0.000 1.257 441 Q HN 0.055 nan 8.270 nan 0.000 0.462 442 F N 2.765 122.537 119.950 -0.295 0.000 2.467 442 F HA 0.059 4.576 4.527 -0.017 0.000 0.362 442 F C -0.078 175.528 175.800 -0.324 0.000 1.090 442 F CA -0.251 57.583 58.000 -0.277 0.000 1.202 442 F CB 0.454 39.378 39.000 -0.126 0.000 1.113 442 F HN 0.425 nan 8.300 nan 0.000 0.541 443 H N 4.215 122.936 119.070 -0.582 0.000 2.517 443 H HA 0.226 4.772 4.556 -0.016 0.000 0.317 443 H C 0.444 175.458 175.328 -0.525 0.000 1.080 443 H CA -0.274 55.532 56.048 -0.403 0.000 1.301 443 H CB 1.025 30.609 29.762 -0.297 0.000 1.425 443 H HN 0.668 nan 8.280 nan 0.000 0.471 444 T N -1.186 113.337 114.554 -0.051 0.000 2.824 444 T HA 0.436 4.777 4.350 -0.015 0.000 0.277 444 T C 1.313 176.009 174.700 -0.006 0.000 0.975 444 T CA -0.038 62.079 62.100 0.027 0.000 0.966 444 T CB 1.312 70.253 68.868 0.121 0.000 1.054 444 T HN 0.748 nan 8.240 nan 0.000 0.533 445 G N 0.158 108.966 108.800 0.013 0.000 2.176 445 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.253 445 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.253 445 G C 0.082 174.968 174.900 -0.024 0.000 0.979 445 G CA 0.055 45.154 45.100 -0.003 0.000 0.641 445 G HN 0.916 nan 8.290 nan 0.000 0.530 446 I N 1.448 121.991 120.570 -0.045 0.000 2.371 446 I HA 0.424 4.585 4.170 -0.015 0.000 0.290 446 I C 0.170 176.267 176.117 -0.034 0.000 1.028 446 I CA -0.035 61.231 61.300 -0.056 0.000 1.345 446 I CB 1.001 38.943 38.000 -0.097 0.000 1.407 446 I HN 0.122 nan 8.210 nan 0.000 0.501 447 E N 7.133 127.315 120.200 -0.029 0.000 2.246 447 E HA 0.490 4.830 4.350 -0.015 0.000 0.266 447 E C -1.038 175.549 176.600 -0.022 0.000 0.880 447 E CA -0.577 55.811 56.400 -0.019 0.000 0.762 447 E CB 2.683 32.383 29.700 -0.001 0.000 1.180 447 E HN 0.462 nan 8.360 nan 0.000 0.416 448 I N 3.718 124.264 120.570 -0.040 0.000 2.388 448 I HA 0.172 4.333 4.170 -0.015 0.000 0.281 448 I C 0.874 177.028 176.117 0.062 0.000 1.046 448 I CA -0.112 61.167 61.300 -0.034 0.000 1.187 448 I CB 0.574 38.481 38.000 -0.156 0.000 1.351 448 I HN 0.389 nan 8.210 nan 0.000 0.472 449 K N 3.323 123.787 120.400 0.107 0.000 2.202 449 K HA 0.188 4.499 4.320 -0.015 0.000 0.201 449 K C 0.167 176.895 176.600 0.213 0.000 1.051 449 K CA 0.771 57.148 56.287 0.150 0.000 0.977 449 K CB 0.544 33.094 32.500 0.084 0.000 0.792 449 K HN 0.304 nan 8.250 nan 0.000 0.469 450 V N 3.525 123.546 119.914 0.179 0.000 2.313 450 V HA 0.290 4.401 4.120 -0.015 0.000 0.278 450 V C -0.662 175.552 176.094 0.200 0.000 1.017 450 V CA -0.841 61.535 62.300 0.128 0.000 0.823 450 V CB 0.304 32.165 31.823 0.063 0.000 1.010 450 V HN 0.274 nan 8.190 nan 0.000 0.443 451 W N 3.413 124.664 121.300 -0.082 0.000 3.047 451 W HA 0.941 5.587 4.660 -0.022 0.000 0.341 451 W C -1.033 175.420 176.519 -0.109 0.000 1.225 451 W CA -1.387 55.904 57.345 -0.090 0.000 1.150 451 W CB 1.819 31.248 29.460 -0.052 0.000 1.470 451 W HN 0.614 nan 8.180 nan 0.000 0.578 452 A N 1.723 124.542 122.820 -0.003 0.000 2.454 452 A HA 0.851 5.162 4.320 -0.015 0.000 0.302 452 A C -1.598 176.016 177.584 0.050 0.000 1.079 452 A CA -0.987 50.959 52.037 -0.151 0.000 0.731 452 A CB 1.795 20.661 19.000 -0.224 0.000 1.299 452 A HN 0.581 nan 8.150 nan 0.000 0.413 453 I N 1.174 121.768 120.570 0.040 0.000 2.406 453 I HA 0.562 4.723 4.170 -0.015 0.000 0.290 453 I C 0.246 176.460 176.117 0.162 0.000 0.999 453 I CA -0.484 60.890 61.300 0.124 0.000 1.124 453 I CB 1.974 40.000 38.000 0.044 0.000 1.289 453 I HN 0.724 nan 8.210 nan 0.000 0.441 454 A N 5.476 128.394 122.820 0.164 0.000 2.291 454 A HA 0.450 4.761 4.320 -0.015 0.000 0.311 454 A C -0.819 176.770 177.584 0.009 0.000 1.224 454 A CA -0.382 51.729 52.037 0.123 0.000 0.821 454 A CB 1.098 20.287 19.000 0.314 0.000 1.172 454 A HN 0.815 nan 8.150 nan 0.000 0.494 455 C N 3.881 123.052 119.300 -0.215 0.000 2.203 455 C HA 0.590 5.040 4.460 -0.015 0.000 0.325 455 C C 0.455 175.355 174.990 -0.151 0.000 1.156 455 C CA -0.499 58.414 59.018 -0.174 0.000 1.597 455 C CB -1.880 25.608 27.740 -0.421 0.000 2.148 455 C HN 0.813 nan 8.230 nan 0.000 0.472 456 F N 3.466 123.467 119.950 0.086 0.000 2.797 456 F HA 0.271 4.790 4.527 -0.015 0.000 0.302 456 F C 1.666 177.530 175.800 0.105 0.000 1.130 456 F CA 0.391 58.453 58.000 0.103 0.000 1.387 456 F CB -0.218 38.831 39.000 0.081 0.000 1.107 456 F HN 0.705 nan 8.300 nan 0.000 0.577 457 A N 0.605 123.563 122.820 0.228 0.000 2.322 457 A HA 0.488 4.799 4.320 -0.015 0.000 0.269 457 A C -2.354 175.346 177.584 0.193 0.000 1.094 457 A CA -1.524 50.614 52.037 0.168 0.000 0.807 457 A CB -0.188 18.877 19.000 0.107 0.000 1.047 457 A HN -0.103 nan 8.150 nan 0.000 0.487 458 P HA 0.100 nan 4.420 nan 0.000 0.271 458 P C 0.490 177.774 177.300 -0.028 0.000 1.220 458 P CA -0.098 63.019 63.100 0.030 0.000 0.768 458 P CB 0.699 32.401 31.700 0.003 0.000 0.848 459 Q N 4.220 123.840 119.800 -0.300 0.000 2.135 459 Q HA -0.251 4.080 4.340 -0.015 0.000 0.204 459 Q C 1.848 177.752 176.000 -0.161 0.000 0.981 459 Q CA 1.581 57.074 55.803 -0.518 0.000 0.856 459 Q CB -0.053 28.029 28.738 -1.093 0.000 0.902 459 Q HN 0.371 nan 8.270 nan 0.000 0.425 460 R N -0.579 119.845 120.500 -0.127 0.000 2.285 460 R HA -0.135 4.196 4.340 -0.015 0.000 0.213 460 R C 1.504 177.799 176.300 -0.009 0.000 1.068 460 R CA 1.515 57.584 56.100 -0.052 0.000 1.004 460 R CB -0.037 30.233 30.300 -0.049 0.000 0.873 460 R HN 0.383 nan 8.270 nan 0.000 0.467 461 Q N -0.401 119.391 119.800 -0.014 0.000 2.390 461 Q HA 0.114 4.445 4.340 -0.015 0.000 0.216 461 Q C 0.149 176.098 176.000 -0.086 0.000 0.916 461 Q CA 0.467 56.253 55.803 -0.027 0.000 0.911 461 Q CB 1.020 29.742 28.738 -0.026 0.000 1.035 461 Q HN 0.279 nan 8.270 nan 0.000 0.541 462 C N 2.821 122.116 119.300 -0.008 0.000 2.816 462 C HA 0.394 4.844 4.460 -0.015 0.000 0.255 462 C C 0.792 175.938 174.990 0.260 0.000 1.141 462 C CA -0.668 58.342 59.018 -0.014 0.000 1.554 462 C CB -0.914 26.844 27.740 0.030 0.000 1.778 462 C HN 0.482 nan 8.230 nan 0.000 0.429 463 T N 0.693 115.508 114.554 0.434 0.000 2.698 463 T HA 0.222 4.563 4.350 -0.015 0.000 0.295 463 T C 1.165 176.060 174.700 0.325 0.000 1.007 463 T CA 0.130 62.434 62.100 0.340 0.000 0.980 463 T CB 0.634 69.653 68.868 0.251 0.000 1.036 463 T HN 0.689 nan 8.240 nan 0.000 0.526 464 E N -0.484 119.852 120.200 0.226 0.000 2.077 464 E HA -0.090 4.251 4.350 -0.015 0.000 0.193 464 E C 2.107 178.772 176.600 0.110 0.000 0.989 464 E CA 0.895 57.396 56.400 0.168 0.000 0.800 464 E CB -0.290 29.479 29.700 0.115 0.000 0.746 464 E HN 0.437 nan 8.360 nan 0.000 0.452 465 V N 0.806 120.750 119.914 0.050 0.000 2.515 465 V HA -0.241 3.870 4.120 -0.015 0.000 0.250 465 V C 1.599 177.688 176.094 -0.008 0.000 1.058 465 V CA 1.936 64.226 62.300 -0.016 0.000 1.064 465 V CB -0.339 31.429 31.823 -0.093 0.000 0.675 465 V HN 0.289 nan 8.190 nan 0.000 0.461 466 H N -0.494 118.633 119.070 0.094 0.000 2.357 466 H HA -0.069 4.501 4.556 0.023 0.000 0.301 466 H C 2.156 177.576 175.328 0.152 0.000 1.082 466 H CA 2.143 58.256 56.048 0.109 0.000 1.342 466 H CB -0.092 29.722 29.762 0.087 0.000 1.389 466 H HN 0.355 nan 8.280 nan 0.000 0.511 467 L N 0.235 121.615 121.223 0.260 0.000 2.056 467 L HA -0.150 4.180 4.340 -0.015 0.000 0.207 467 L C 2.285 179.303 176.870 0.247 0.000 1.078 467 L CA 1.035 56.015 54.840 0.234 0.000 0.749 467 L CB -0.258 41.871 42.059 0.116 0.000 0.901 467 L HN 0.194 nan 8.230 nan 0.000 0.433 468 K N -0.373 120.121 120.400 0.156 0.000 2.097 468 K HA -0.118 4.193 4.320 -0.015 0.000 0.205 468 K C 2.392 179.064 176.600 0.121 0.000 1.050 468 K CA 1.432 57.788 56.287 0.115 0.000 0.938 468 K CB -0.242 32.296 32.500 0.063 0.000 0.718 468 K HN 0.194 nan 8.250 nan 0.000 0.442 469 S N 0.731 116.512 115.700 0.135 0.000 2.357 469 S HA -0.128 4.332 4.470 -0.015 0.000 0.221 469 S C 1.896 176.588 174.600 0.153 0.000 1.031 469 S CA 0.708 58.978 58.200 0.116 0.000 0.982 469 S CB -0.373 62.889 63.200 0.104 0.000 0.853 469 S HN 0.304 nan 8.310 nan 0.000 0.458 470 F N 2.473 122.479 119.950 0.094 0.000 2.120 470 F HA -0.126 4.386 4.527 -0.025 0.000 0.300 470 F C 2.286 178.145 175.800 0.099 0.000 1.095 470 F CA 2.316 60.374 58.000 0.096 0.000 1.249 470 F CB -1.140 37.928 39.000 0.113 0.000 0.995 470 F HN 0.203 nan 8.300 nan 0.000 0.480 471 T N -0.192 114.374 114.554 0.021 0.000 2.737 471 T HA -0.214 4.127 4.350 -0.015 0.000 0.265 471 T C 1.670 176.323 174.700 -0.078 0.000 1.038 471 T CA 1.585 63.666 62.100 -0.033 0.000 1.144 471 T CB -0.374 68.634 68.868 0.233 0.000 0.866 471 T HN 0.343 nan 8.240 nan 0.000 0.434 472 E N 1.320 121.513 120.200 -0.012 0.000 2.058 472 E HA -0.179 4.161 4.350 -0.015 0.000 0.194 472 E C 2.317 178.878 176.600 -0.065 0.000 0.997 472 E CA 1.457 57.847 56.400 -0.017 0.000 0.801 472 E CB -0.286 29.419 29.700 0.010 0.000 0.746 472 E HN 0.370 nan 8.360 nan 0.000 0.450 473 Q N -0.347 119.398 119.800 -0.092 0.000 2.124 473 Q HA -0.137 4.194 4.340 -0.015 0.000 0.202 473 Q C 2.308 178.208 176.000 -0.167 0.000 0.977 473 Q CA 1.255 56.997 55.803 -0.101 0.000 0.850 473 Q CB -0.435 28.261 28.738 -0.070 0.000 0.901 473 Q HN 0.352 nan 8.270 nan 0.000 0.429 474 L N 1.043 122.080 121.223 -0.309 0.000 2.093 474 L HA -0.102 4.229 4.340 -0.015 0.000 0.208 474 L C 2.481 179.217 176.870 -0.223 0.000 1.085 474 L CA 1.614 56.246 54.840 -0.347 0.000 0.755 474 L CB -0.466 41.226 42.059 -0.612 0.000 0.904 474 L HN 0.053 nan 8.230 nan 0.000 0.435 475 R N -0.348 120.052 120.500 -0.165 0.000 2.081 475 R HA -0.170 4.161 4.340 -0.015 0.000 0.235 475 R C 2.209 178.465 176.300 -0.073 0.000 1.131 475 R CA 1.700 57.742 56.100 -0.097 0.000 0.960 475 R CB -0.099 30.185 30.300 -0.027 0.000 0.856 475 R HN 0.387 nan 8.270 nan 0.000 0.436 476 K N 0.309 120.670 120.400 -0.066 0.000 2.031 476 K HA -0.106 4.205 4.320 -0.015 0.000 0.205 476 K C 2.190 178.760 176.600 -0.049 0.000 1.049 476 K CA 1.396 57.655 56.287 -0.046 0.000 0.939 476 K CB -0.247 32.231 32.500 -0.037 0.000 0.717 476 K HN 0.268 nan 8.250 nan 0.000 0.438 477 I N 1.618 122.151 120.570 -0.061 0.000 2.315 477 I HA -0.272 3.889 4.170 -0.015 0.000 0.248 477 I C 2.326 178.416 176.117 -0.046 0.000 1.117 477 I CA 1.378 62.646 61.300 -0.052 0.000 1.404 477 I CB -0.053 37.916 38.000 -0.052 0.000 1.071 477 I HN 0.159 nan 8.210 nan 0.000 0.419 478 S N 0.900 116.564 115.700 -0.060 0.000 2.383 478 S HA -0.250 4.211 4.470 -0.015 0.000 0.227 478 S C 2.212 176.804 174.600 -0.014 0.000 1.026 478 S CA 1.034 59.211 58.200 -0.038 0.000 0.981 478 S CB -0.659 62.486 63.200 -0.092 0.000 0.818 478 S HN 0.522 nan 8.310 nan 0.000 0.472 479 R N 1.713 122.195 120.500 -0.030 0.000 2.082 479 R HA -0.175 4.156 4.340 -0.015 0.000 0.234 479 R C 1.513 177.807 176.300 -0.010 0.000 1.136 479 R CA 2.262 58.354 56.100 -0.014 0.000 0.935 479 R CB -0.831 29.459 30.300 -0.018 0.000 0.842 479 R HN 0.338 nan 8.270 nan 0.000 0.430 480 D N 0.406 120.791 120.400 -0.025 0.000 2.158 480 D HA -0.157 4.474 4.640 -0.015 0.000 0.197 480 D C 1.629 177.898 176.300 -0.053 0.000 0.995 480 D CA 1.621 55.600 54.000 -0.035 0.000 0.846 480 D CB -0.282 40.493 40.800 -0.042 0.000 0.941 480 D HN 0.473 nan 8.370 nan 0.000 0.456 481 A N -0.304 122.486 122.820 -0.050 0.000 2.168 481 A HA 0.332 4.643 4.320 -0.015 0.000 0.215 481 A C 1.825 179.393 177.584 -0.027 0.000 1.152 481 A CA 1.292 53.265 52.037 -0.108 0.000 0.716 481 A CB -0.309 18.657 19.000 -0.058 0.000 0.794 481 A HN 0.301 nan 8.150 nan 0.000 0.465 482 G N -0.919 107.920 108.800 0.065 0.000 2.137 482 G HA2 -0.229 3.721 3.960 -0.015 0.000 0.237 482 G HA3 -0.229 3.721 3.960 -0.015 0.000 0.237 482 G C 0.222 175.256 174.900 0.224 0.000 1.002 482 G CA 0.388 45.570 45.100 0.137 0.000 0.702 482 G HN 1.255 nan 8.290 nan 0.000 0.515 483 M N -1.219 118.496 119.600 0.191 0.000 2.952 483 M HA 0.437 4.908 4.480 -0.015 0.000 0.259 483 M C -2.880 173.424 176.300 0.008 0.000 1.306 483 M CA -2.020 53.335 55.300 0.091 0.000 0.626 483 M CB 1.471 34.119 32.600 0.080 0.000 1.423 483 M HN -0.067 nan 8.290 nan 0.000 0.459 484 P HA 0.172 nan 4.420 nan 0.000 0.266 484 P C -0.698 176.556 177.300 -0.077 0.000 1.215 484 P CA 0.581 63.662 63.100 -0.031 0.000 0.763 484 P CB 0.619 32.315 31.700 -0.007 0.000 0.806 485 I N 3.641 124.127 120.570 -0.141 0.000 2.315 485 I HA 0.150 4.311 4.170 -0.015 0.000 0.291 485 I C 1.377 177.443 176.117 -0.086 0.000 1.006 485 I CA -0.742 60.409 61.300 -0.249 0.000 1.265 485 I CB 0.929 38.605 38.000 -0.540 0.000 1.387 485 I HN 0.384 nan 8.210 nan 0.000 0.475 486 Q N 5.065 124.907 119.800 0.070 0.000 2.432 486 Q HA 0.136 4.466 4.340 -0.015 0.000 0.264 486 Q C 1.045 177.247 176.000 0.338 0.000 1.035 486 Q CA 0.146 56.062 55.803 0.188 0.000 0.908 486 Q CB 1.051 29.909 28.738 0.200 0.000 1.280 486 Q HN 0.849 nan 8.270 nan 0.000 0.455 487 G N 1.542 110.467 108.800 0.208 0.000 2.484 487 G HA2 -0.197 3.753 3.960 -0.015 0.000 0.218 487 G HA3 -0.197 3.753 3.960 -0.015 0.000 0.218 487 G C 0.330 175.346 174.900 0.193 0.000 1.130 487 G CA 0.338 45.558 45.100 0.199 0.000 0.784 487 G HN 0.622 nan 8.290 nan 0.000 0.543 488 Q N 1.407 121.282 119.800 0.125 0.000 2.398 488 Q HA 0.381 4.711 4.340 -0.015 0.000 0.251 488 Q C -2.465 173.390 176.000 -0.242 0.000 0.999 488 Q CA -2.820 52.964 55.803 -0.032 0.000 0.874 488 Q CB 2.047 30.767 28.738 -0.030 0.000 1.215 488 Q HN 0.086 nan 8.270 nan 0.000 0.470 489 P HA 0.028 nan 4.420 nan 0.000 0.274 489 P C 0.436 177.383 177.300 -0.589 0.000 1.231 489 P CA -0.259 62.156 63.100 -1.142 0.000 0.790 489 P CB 0.980 31.826 31.700 -1.422 0.000 0.951 490 C N 0.601 119.570 119.300 -0.551 0.000 2.522 490 C HA 0.418 4.869 4.460 -0.015 0.000 0.271 490 C C 0.464 175.228 174.990 -0.378 0.000 1.425 490 C CA -0.391 58.379 59.018 -0.413 0.000 1.751 490 C CB -2.091 25.337 27.740 -0.518 0.000 1.775 490 C HN 0.547 nan 8.230 nan 0.000 0.557 491 F N -0.616 119.010 119.950 -0.540 0.000 2.652 491 F HA 0.489 5.008 4.527 -0.013 0.000 0.320 491 F C -1.493 174.119 175.800 -0.314 0.000 1.115 491 F CA -0.713 57.059 58.000 -0.379 0.000 1.053 491 F CB 0.551 39.269 39.000 -0.470 0.000 1.297 491 F HN 0.104 nan 8.300 nan 0.000 0.471 492 C N 7.128 126.070 119.300 -0.597 0.000 2.727 492 C HA 0.725 5.176 4.460 -0.015 0.000 0.369 492 C C -1.679 172.958 174.990 -0.588 0.000 1.067 492 C CA -0.353 58.414 59.018 -0.419 0.000 1.273 492 C CB 0.583 28.151 27.740 -0.288 0.000 1.778 492 C HN 0.954 nan 8.230 nan 0.000 0.467 493 K N 3.929 124.031 120.400 -0.497 0.000 2.532 493 K HA 0.480 4.790 4.320 -0.015 0.000 0.265 493 K C -1.651 174.741 176.600 -0.347 0.000 0.948 493 K CA -0.542 55.499 56.287 -0.410 0.000 0.842 493 K CB 2.051 34.282 32.500 -0.448 0.000 1.392 493 K HN 0.580 nan 8.250 nan 0.000 0.436 494 Y N 0.446 120.661 120.300 -0.141 0.000 2.301 494 Y HA 0.536 5.073 4.550 -0.022 0.000 0.325 494 Y C 0.365 176.144 175.900 -0.202 0.000 1.203 494 Y CA -0.132 57.875 58.100 -0.154 0.000 1.255 494 Y CB 1.621 40.021 38.460 -0.100 0.000 1.232 494 Y HN 0.646 nan 8.280 nan 0.000 0.501 495 A N 2.045 124.751 122.820 -0.189 0.000 2.587 495 A HA 0.753 5.064 4.320 -0.015 0.000 0.293 495 A C -1.543 175.976 177.584 -0.109 0.000 1.087 495 A CA -0.988 50.890 52.037 -0.265 0.000 0.692 495 A CB 1.746 20.343 19.000 -0.670 0.000 1.291 495 A HN 0.724 nan 8.150 nan 0.000 0.407 496 Q N 0.091 119.939 119.800 0.079 0.000 2.347 496 Q HA 0.606 4.937 4.340 -0.015 0.000 0.271 496 Q C -0.128 176.022 176.000 0.250 0.000 1.064 496 Q CA -0.263 55.658 55.803 0.197 0.000 0.800 496 Q CB 2.349 31.151 28.738 0.108 0.000 1.304 496 Q HN 2.325 nan 8.270 nan 0.000 0.438 497 G N 0.547 109.506 108.800 0.267 0.000 2.767 497 G HA2 -0.077 3.874 3.960 -0.015 0.000 0.686 497 G HA3 -0.077 3.874 3.960 -0.015 0.000 0.686 497 G C 0.478 175.444 174.900 0.109 0.000 1.213 497 G CA -0.321 44.865 45.100 0.144 0.000 0.803 497 G HN 0.782 nan 8.290 nan 0.000 0.603 498 A N 0.770 123.584 122.820 -0.011 0.000 1.978 498 A HA -0.013 4.298 4.320 -0.015 0.000 0.220 498 A C 1.988 179.538 177.584 -0.056 0.000 1.170 498 A CA 2.516 54.494 52.037 -0.097 0.000 0.636 498 A CB -0.280 18.661 19.000 -0.098 0.000 0.810 498 A HN 0.770 nan 8.150 nan 0.000 0.448 499 D N -0.459 119.939 120.400 -0.003 0.000 2.348 499 D HA -0.007 4.624 4.640 -0.015 0.000 0.216 499 D C 1.875 178.190 176.300 0.025 0.000 0.970 499 D CA 1.065 55.065 54.000 -0.001 0.000 0.889 499 D CB -0.109 40.696 40.800 0.009 0.000 0.912 499 D HN 0.366 nan 8.370 nan 0.000 0.524 500 S N -0.519 115.234 115.700 0.090 0.000 2.461 500 S HA -0.026 4.435 4.470 -0.015 0.000 0.228 500 S C 2.183 176.860 174.600 0.129 0.000 1.005 500 S CA -0.019 58.262 58.200 0.135 0.000 0.942 500 S CB 0.268 63.598 63.200 0.217 0.000 0.776 500 S HN 0.096 nan 8.310 nan 0.000 0.514 501 V N 1.893 121.836 119.914 0.048 0.000 2.255 501 V HA -0.223 3.888 4.120 -0.015 0.000 0.247 501 V C 2.476 178.347 176.094 -0.371 0.000 1.051 501 V CA 2.141 64.309 62.300 -0.220 0.000 1.018 501 V CB -0.496 31.030 31.823 -0.496 0.000 0.641 501 V HN 0.545 nan 8.190 nan 0.000 0.445 502 E N 0.099 120.170 120.200 -0.216 0.000 2.072 502 E HA -0.163 4.177 4.350 -0.015 0.000 0.191 502 E C -0.225 176.374 176.600 -0.001 0.000 0.985 502 E CA 1.281 57.604 56.400 -0.128 0.000 0.801 502 E CB -0.715 28.939 29.700 -0.077 0.000 0.750 502 E HN 0.492 nan 8.360 nan 0.000 0.452 503 P HA -0.163 nan 4.420 nan 0.000 0.217 503 P C 1.503 178.886 177.300 0.137 0.000 1.150 503 P CA 1.292 64.436 63.100 0.072 0.000 0.832 503 P CB -0.148 31.586 31.700 0.057 0.000 0.787 504 M N -1.884 117.811 119.600 0.158 0.000 2.099 504 M HA -0.149 4.322 4.480 -0.015 0.000 0.262 504 M C 1.569 178.095 176.300 0.376 0.000 1.067 504 M CA 2.004 57.463 55.300 0.266 0.000 1.124 504 M CB -0.398 32.390 32.600 0.313 0.000 1.353 504 M HN -0.223 nan 8.290 nan 0.000 0.410 505 F N 0.756 120.734 119.950 0.047 0.000 2.234 505 F HA -0.079 4.438 4.527 -0.016 0.000 0.299 505 F C 2.475 178.277 175.800 0.004 0.000 1.087 505 F CA 1.083 59.086 58.000 0.005 0.000 1.340 505 F CB -1.199 37.808 39.000 0.013 0.000 1.031 505 F HN 0.197 nan 8.300 nan 0.000 0.500 506 R N -0.700 119.934 120.500 0.223 0.000 2.073 506 R HA -0.220 4.110 4.340 -0.015 0.000 0.234 506 R C 2.099 178.462 176.300 0.105 0.000 1.134 506 R CA 1.811 57.988 56.100 0.129 0.000 0.952 506 R CB -1.045 29.317 30.300 0.103 0.000 0.850 506 R HN 0.323 nan 8.270 nan 0.000 0.433 507 H N 1.146 120.248 119.070 0.053 0.000 2.289 507 H HA -0.115 4.431 4.556 -0.016 0.000 0.296 507 H C 2.001 177.326 175.328 -0.005 0.000 1.091 507 H CA 1.963 58.028 56.048 0.027 0.000 1.274 507 H CB -0.337 29.460 29.762 0.059 0.000 1.364 507 H HN 0.057 nan 8.280 nan 0.000 0.490 508 L N 0.019 121.172 121.223 -0.116 0.000 2.012 508 L HA -0.211 4.120 4.340 -0.015 0.000 0.210 508 L C 2.718 179.530 176.870 -0.097 0.000 1.073 508 L CA 2.071 56.813 54.840 -0.163 0.000 0.748 508 L CB -0.509 41.397 42.059 -0.256 0.000 0.891 508 L HN 0.309 nan 8.230 nan 0.000 0.431 509 K N 0.146 120.504 120.400 -0.071 0.000 2.097 509 K HA -0.169 4.142 4.320 -0.015 0.000 0.206 509 K C 1.733 178.285 176.600 -0.079 0.000 1.049 509 K CA 1.542 57.798 56.287 -0.051 0.000 0.933 509 K CB 0.028 32.520 32.500 -0.014 0.000 0.717 509 K HN 0.222 nan 8.250 nan 0.000 0.442 510 N N -0.558 118.074 118.700 -0.113 0.000 2.494 510 N HA -0.036 4.694 4.740 -0.015 0.000 0.182 510 N C 0.705 176.078 175.510 -0.228 0.000 1.076 510 N CA 1.145 54.117 53.050 -0.130 0.000 0.908 510 N CB 0.379 38.816 38.487 -0.083 0.000 0.967 510 N HN 0.241 nan 8.380 nan 0.000 0.449 511 T N -1.496 112.831 114.554 -0.378 0.000 2.999 511 T HA 0.162 4.503 4.350 -0.015 0.000 0.247 511 T C -0.301 173.965 174.700 -0.723 0.000 1.012 511 T CA 0.216 61.928 62.100 -0.646 0.000 1.048 511 T CB 0.268 68.492 68.868 -1.074 0.000 1.020 511 T HN 0.049 nan 8.240 nan 0.000 0.478 512 Y N 2.121 122.330 120.300 -0.151 0.000 2.712 512 Y HA 0.697 5.238 4.550 -0.013 0.000 0.328 512 Y C 0.344 176.198 175.900 -0.077 0.000 0.995 512 Y CA -1.764 56.276 58.100 -0.100 0.000 1.283 512 Y CB 0.217 38.612 38.460 -0.108 0.000 1.092 512 Y HN 0.109 nan 8.280 nan 0.000 0.519 513 A N 1.600 124.437 122.820 0.029 0.000 2.498 513 A HA 0.430 4.741 4.320 -0.015 0.000 0.239 513 A C 1.471 179.080 177.584 0.041 0.000 1.068 513 A CA 0.804 52.851 52.037 0.017 0.000 0.766 513 A CB -0.525 18.475 19.000 -0.001 0.000 1.003 513 A HN 1.522 nan 8.150 nan 0.000 0.497 514 G N 0.399 109.214 108.800 0.025 0.000 2.162 514 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.260 514 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.260 514 G C 0.219 175.137 174.900 0.031 0.000 0.976 514 G CA 0.293 45.408 45.100 0.025 0.000 0.655 514 G HN 1.712 nan 8.290 nan 0.000 0.533 515 L N 0.739 121.982 121.223 0.033 0.000 2.667 515 L HA 0.278 4.609 4.340 -0.015 0.000 0.278 515 L C 1.411 178.285 176.870 0.007 0.000 1.217 515 L CA 1.443 56.293 54.840 0.017 0.000 0.935 515 L CB 0.422 42.477 42.059 -0.007 0.000 1.193 515 L HN 0.436 nan 8.230 nan 0.000 0.493 516 Q N 3.850 123.668 119.800 0.029 0.000 2.373 516 Q HA 0.307 4.638 4.340 -0.015 0.000 0.210 516 Q C -0.678 175.326 176.000 0.008 0.000 0.913 516 Q CA 0.145 55.958 55.803 0.018 0.000 0.911 516 Q CB 0.624 29.379 28.738 0.029 0.000 1.040 516 Q HN 0.598 nan 8.270 nan 0.000 0.521 517 L N -0.380 120.864 121.223 0.036 0.000 2.592 517 L HA 0.375 4.706 4.340 -0.015 0.000 0.258 517 L C -1.920 174.977 176.870 0.046 0.000 0.926 517 L CA -0.707 54.151 54.840 0.030 0.000 0.885 517 L CB 2.348 44.430 42.059 0.038 0.000 1.380 517 L HN -0.297 nan 8.230 nan 0.000 0.415 518 V N 4.853 124.745 119.914 -0.037 0.000 2.357 518 V HA 0.526 4.637 4.120 -0.015 0.000 0.284 518 V C -0.316 175.818 176.094 0.067 0.000 1.018 518 V CA -0.751 61.517 62.300 -0.055 0.000 0.841 518 V CB 1.645 33.250 31.823 -0.363 0.000 0.991 518 V HN 0.511 nan 8.190 nan 0.000 0.437 519 V N 5.984 126.020 119.914 0.202 0.000 2.432 519 V HA 0.390 4.501 4.120 -0.015 0.000 0.275 519 V C -0.016 176.212 176.094 0.224 0.000 1.043 519 V CA -0.307 62.133 62.300 0.233 0.000 0.925 519 V CB 1.699 33.741 31.823 0.364 0.000 0.985 519 V HN 0.626 nan 8.190 nan 0.000 0.466 520 V N 6.824 126.864 119.914 0.211 0.000 2.407 520 V HA 0.471 4.581 4.120 -0.015 0.000 0.291 520 V C -0.151 176.071 176.094 0.212 0.000 1.018 520 V CA -0.435 62.027 62.300 0.270 0.000 0.842 520 V CB 1.622 33.626 31.823 0.301 0.000 0.996 520 V HN 0.666 nan 8.190 nan 0.000 0.426 521 I N 6.088 126.779 120.570 0.201 0.000 2.325 521 I HA 0.411 4.572 4.170 -0.015 0.000 0.291 521 I C -0.410 175.812 176.117 0.175 0.000 1.019 521 I CA -0.132 61.231 61.300 0.105 0.000 1.302 521 I CB 0.986 38.988 38.000 0.004 0.000 1.401 521 I HN 0.353 nan 8.210 nan 0.000 0.485 522 L N 8.436 129.728 121.223 0.116 0.000 2.329 522 L HA 0.498 4.828 4.340 -0.015 0.000 0.279 522 L C -2.396 174.516 176.870 0.070 0.000 1.014 522 L CA -1.800 53.109 54.840 0.116 0.000 0.814 522 L CB 1.926 44.045 42.059 0.100 0.000 1.257 522 L HN 0.343 nan 8.230 nan 0.000 0.424 523 P HA 0.246 nan 4.420 nan 0.000 0.245 523 P C 0.325 177.641 177.300 0.026 0.000 1.740 523 P CA 0.014 63.141 63.100 0.045 0.000 1.125 523 P CB 0.959 32.696 31.700 0.062 0.000 1.747 524 G N 3.459 112.266 108.800 0.011 0.000 2.697 524 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.240 524 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.240 524 G C -0.718 174.179 174.900 -0.005 0.000 1.346 524 G CA -0.785 44.314 45.100 -0.002 0.000 0.887 524 G HN 0.495 nan 8.290 nan 0.000 0.569 525 K N 0.462 120.852 120.400 -0.016 0.000 2.436 525 K HA 0.454 4.764 4.320 -0.015 0.000 0.282 525 K C 0.182 176.777 176.600 -0.007 0.000 1.044 525 K CA 0.961 57.233 56.287 -0.025 0.000 1.028 525 K CB 0.856 33.338 32.500 -0.030 0.000 0.919 525 K HN 0.739 nan 8.250 nan 0.000 0.474 526 T N 2.476 117.030 114.554 0.000 0.000 3.041 526 T HA 0.274 4.615 4.350 -0.015 0.000 0.321 526 T C -2.343 172.365 174.700 0.012 0.000 1.184 526 T CA -1.678 60.426 62.100 0.006 0.000 1.050 526 T CB 1.398 70.271 68.868 0.009 0.000 1.159 526 T HN 0.189 nan 8.240 nan 0.000 0.469 527 P HA 0.006 nan 4.420 nan 0.000 0.225 527 P C 1.624 178.896 177.300 -0.047 0.000 1.148 527 P CA 0.385 63.480 63.100 -0.008 0.000 0.779 527 P CB 0.084 31.773 31.700 -0.019 0.000 0.780 528 V N -1.042 118.813 119.914 -0.099 0.000 2.380 528 V HA -0.295 3.816 4.120 -0.015 0.000 0.251 528 V C 2.195 178.170 176.094 -0.199 0.000 1.063 528 V CA 1.812 63.959 62.300 -0.255 0.000 1.055 528 V CB -1.270 30.295 31.823 -0.431 0.000 0.657 528 V HN 0.128 nan 8.190 nan 0.000 0.455 529 Y N 1.396 121.600 120.300 -0.161 0.000 2.114 529 Y HA -0.247 4.293 4.550 -0.017 0.000 0.284 529 Y C 2.435 178.285 175.900 -0.083 0.000 1.143 529 Y CA 1.784 59.822 58.100 -0.103 0.000 1.135 529 Y CB -0.699 37.727 38.460 -0.058 0.000 0.980 529 Y HN 0.144 nan 8.280 nan 0.000 0.499 530 A N 0.091 122.969 122.820 0.097 0.000 1.903 530 A HA -0.338 3.973 4.320 -0.015 0.000 0.219 530 A C 2.114 179.621 177.584 -0.129 0.000 1.191 530 A CA 2.370 54.406 52.037 -0.001 0.000 0.638 530 A CB -1.002 18.022 19.000 0.039 0.000 0.823 530 A HN 0.603 nan 8.150 nan 0.000 0.451 531 E N -0.392 119.714 120.200 -0.156 0.000 2.072 531 E HA -0.083 4.258 4.350 -0.015 0.000 0.191 531 E C 1.849 178.298 176.600 -0.251 0.000 0.985 531 E CA 1.317 57.602 56.400 -0.191 0.000 0.801 531 E CB -0.418 29.157 29.700 -0.208 0.000 0.750 531 E HN 0.239 nan 8.360 nan 0.000 0.452 532 V N 1.266 120.995 119.914 -0.308 0.000 2.282 532 V HA -0.290 3.821 4.120 -0.015 0.000 0.249 532 V C 2.257 178.277 176.094 -0.123 0.000 1.057 532 V CA 2.060 64.221 62.300 -0.232 0.000 1.032 532 V CB -0.508 31.215 31.823 -0.165 0.000 0.645 532 V HN 0.212 nan 8.190 nan 0.000 0.447 533 K N -0.070 120.178 120.400 -0.254 0.000 2.057 533 K HA -0.129 4.182 4.320 -0.015 0.000 0.206 533 K C 2.183 178.730 176.600 -0.089 0.000 1.050 533 K CA 1.339 57.513 56.287 -0.188 0.000 0.935 533 K CB -0.589 31.742 32.500 -0.282 0.000 0.715 533 K HN 0.416 nan 8.250 nan 0.000 0.439 534 R N 0.969 121.412 120.500 -0.096 0.000 2.083 534 R HA -0.127 4.204 4.340 -0.015 0.000 0.237 534 R C 2.098 178.378 176.300 -0.034 0.000 1.137 534 R CA 1.651 57.717 56.100 -0.057 0.000 0.951 534 R CB -0.186 30.077 30.300 -0.062 0.000 0.851 534 R HN -0.043 nan 8.270 nan 0.000 0.434 535 V N 0.162 120.048 119.914 -0.048 0.000 2.323 535 V HA -0.099 4.012 4.120 -0.015 0.000 0.244 535 V C 2.435 178.591 176.094 0.102 0.000 1.041 535 V CA 1.983 64.283 62.300 -0.000 0.000 1.025 535 V CB -0.896 30.872 31.823 -0.093 0.000 0.656 535 V HN 0.669 nan 8.190 nan 0.000 0.451 536 G N -0.114 108.785 108.800 0.165 0.000 2.433 536 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.216 536 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.216 536 G C 1.244 176.181 174.900 0.063 0.000 1.186 536 G CA 1.082 46.282 45.100 0.166 0.000 0.779 536 G HN 0.502 nan 8.290 nan 0.000 0.543 537 D N -0.194 120.224 120.400 0.030 0.000 2.123 537 D HA -0.008 4.623 4.640 -0.015 0.000 0.200 537 D C 2.602 178.908 176.300 0.010 0.000 0.976 537 D CA 1.422 55.428 54.000 0.010 0.000 0.831 537 D CB -0.332 40.466 40.800 -0.003 0.000 0.974 537 D HN 0.263 nan 8.370 nan 0.000 0.469 538 T N -0.183 114.376 114.554 0.008 0.000 3.039 538 T HA 0.080 4.421 4.350 -0.015 0.000 0.250 538 T C 2.122 176.827 174.700 0.010 0.000 1.052 538 T CA 0.162 62.265 62.100 0.005 0.000 1.125 538 T CB 0.491 69.358 68.868 -0.002 0.000 0.908 538 T HN -0.072 nan 8.240 nan 0.000 0.473 539 V N 0.834 120.758 119.914 0.017 0.000 2.492 539 V HA 0.255 4.366 4.120 -0.015 0.000 0.241 539 V C 1.904 178.015 176.094 0.029 0.000 1.041 539 V CA 1.007 63.319 62.300 0.020 0.000 1.057 539 V CB -0.181 31.653 31.823 0.018 0.000 0.711 539 V HN 0.331 nan 8.190 nan 0.000 0.468 540 L N 0.159 121.410 121.223 0.047 0.000 2.664 540 L HA 0.447 4.778 4.340 -0.015 0.000 0.233 540 L C 1.420 178.308 176.870 0.029 0.000 1.113 540 L CA 0.639 55.507 54.840 0.048 0.000 0.896 540 L CB 0.075 42.185 42.059 0.084 0.000 1.163 540 L HN 0.524 nan 8.230 nan 0.000 0.497 541 G N 1.734 110.549 108.800 0.025 0.000 2.350 541 G HA2 -0.301 3.649 3.960 -0.015 0.000 0.298 541 G HA3 -0.301 3.649 3.960 -0.015 0.000 0.298 541 G C -0.092 174.809 174.900 0.001 0.000 1.037 541 G CA 0.254 45.360 45.100 0.010 0.000 1.074 541 G HN 0.266 nan 8.290 nan 0.000 0.511 542 M N 0.454 120.057 119.600 0.005 0.000 2.243 542 M HA 0.608 5.078 4.480 -0.015 0.000 0.324 542 M C 0.550 176.827 176.300 -0.038 0.000 1.031 542 M CA -0.502 54.778 55.300 -0.033 0.000 0.949 542 M CB 2.157 34.711 32.600 -0.076 0.000 1.615 542 M HN 0.495 nan 8.290 nan 0.000 0.430 543 A N 2.583 125.376 122.820 -0.046 0.000 2.492 543 A HA 0.510 4.821 4.320 -0.015 0.000 0.254 543 A C 0.223 177.776 177.584 -0.051 0.000 1.091 543 A CA -0.043 51.972 52.037 -0.036 0.000 0.768 543 A CB -0.263 18.718 19.000 -0.032 0.000 1.028 543 A HN 0.815 nan 8.150 nan 0.000 0.498 544 T N 0.356 114.896 114.554 -0.024 0.000 2.900 544 T HA 0.650 4.991 4.350 -0.015 0.000 0.295 544 T C -0.815 173.900 174.700 0.025 0.000 1.044 544 T CA -0.758 61.337 62.100 -0.009 0.000 0.995 544 T CB 1.789 70.675 68.868 0.031 0.000 1.072 544 T HN 0.677 nan 8.240 nan 0.000 0.473 545 Q N 1.011 120.844 119.800 0.055 0.000 2.274 545 Q HA 0.562 4.892 4.340 -0.015 0.000 0.268 545 Q C -1.405 174.665 176.000 0.118 0.000 1.015 545 Q CA -0.478 55.372 55.803 0.079 0.000 0.775 545 Q CB 1.195 29.973 28.738 0.067 0.000 1.256 545 Q HN 1.015 nan 8.270 nan 0.000 0.442 546 C N 2.165 121.550 119.300 0.143 0.000 2.398 546 C HA 0.911 5.362 4.460 -0.015 0.000 0.364 546 C C -0.192 174.886 174.990 0.145 0.000 1.219 546 C CA -0.582 58.540 59.018 0.173 0.000 2.312 546 C CB 1.027 28.930 27.740 0.273 0.000 2.428 546 C HN 0.734 nan 8.230 nan 0.000 0.564 547 V N 2.403 122.384 119.914 0.111 0.000 3.087 547 V HA 0.400 4.510 4.120 -0.015 0.000 0.306 547 V C -1.406 174.698 176.094 0.017 0.000 1.187 547 V CA -0.390 61.944 62.300 0.057 0.000 0.999 547 V CB 2.242 34.080 31.823 0.026 0.000 1.049 547 V HN 0.874 nan 8.190 nan 0.000 0.431 548 Q N 3.700 123.498 119.800 -0.003 0.000 2.293 548 Q HA 0.240 4.570 4.340 -0.015 0.000 0.251 548 Q C 0.938 176.903 176.000 -0.058 0.000 0.930 548 Q CA -0.106 55.688 55.803 -0.015 0.000 0.893 548 Q CB 1.552 30.283 28.738 -0.010 0.000 1.215 548 Q HN 0.935 nan 8.270 nan 0.000 0.425 549 M N 3.822 123.395 119.600 -0.045 0.000 2.108 549 M HA -0.300 4.170 4.480 -0.015 0.000 0.257 549 M C 1.720 177.968 176.300 -0.086 0.000 1.071 549 M CA 2.110 57.367 55.300 -0.072 0.000 1.093 549 M CB -0.058 32.521 32.600 -0.036 0.000 1.345 549 M HN 0.588 nan 8.290 nan 0.000 0.403 550 K N -0.813 119.556 120.400 -0.053 0.000 2.147 550 K HA -0.149 4.161 4.320 -0.015 0.000 0.205 550 K C 1.080 177.665 176.600 -0.025 0.000 1.049 550 K CA 1.749 58.013 56.287 -0.039 0.000 0.936 550 K CB -0.718 31.770 32.500 -0.018 0.000 0.722 550 K HN 0.412 nan 8.250 nan 0.000 0.446 551 N N 0.802 119.486 118.700 -0.027 0.000 2.467 551 N HA -0.018 4.713 4.740 -0.015 0.000 0.184 551 N C 1.477 176.984 175.510 -0.004 0.000 1.106 551 N CA 0.532 53.589 53.050 0.012 0.000 0.892 551 N CB 0.421 38.930 38.487 0.036 0.000 0.969 551 N HN 0.093 nan 8.380 nan 0.000 0.454 552 V N 0.786 120.616 119.914 -0.140 0.000 2.685 552 V HA -0.055 4.055 4.120 -0.015 0.000 0.244 552 V C 2.102 178.210 176.094 0.022 0.000 1.054 552 V CA 0.902 63.063 62.300 -0.231 0.000 1.076 552 V CB -0.256 31.275 31.823 -0.487 0.000 0.725 552 V HN 0.149 nan 8.190 nan 0.000 0.467 553 Q N 0.398 120.171 119.800 -0.045 0.000 2.084 553 Q HA -0.043 4.288 4.340 -0.015 0.000 0.202 553 Q C 0.625 176.726 176.000 0.168 0.000 0.978 553 Q CA 1.085 56.880 55.803 -0.014 0.000 0.844 553 Q CB 0.079 28.697 28.738 -0.198 0.000 0.898 553 Q HN 0.429 nan 8.270 nan 0.000 0.426 554 R N 1.364 121.926 120.500 0.105 0.000 2.473 554 R HA 0.224 4.554 4.340 -0.015 0.000 0.303 554 R C -0.719 175.652 176.300 0.118 0.000 1.002 554 R CA -0.150 56.020 56.100 0.116 0.000 0.884 554 R CB 1.627 31.975 30.300 0.081 0.000 1.173 554 R HN 0.157 nan 8.270 nan 0.000 0.464 555 T N -0.552 114.091 114.554 0.149 0.000 2.899 555 T HA 0.472 4.813 4.350 -0.015 0.000 0.284 555 T C 0.554 175.312 174.700 0.096 0.000 1.004 555 T CA -0.399 61.793 62.100 0.154 0.000 1.043 555 T CB 1.610 70.586 68.868 0.179 0.000 1.013 555 T HN 0.578 nan 8.240 nan 0.000 0.518 556 T N -1.032 113.571 114.554 0.082 0.000 2.903 556 T HA 0.536 4.876 4.350 -0.015 0.000 0.299 556 T C -2.395 172.332 174.700 0.044 0.000 1.093 556 T CA -1.950 60.182 62.100 0.053 0.000 1.002 556 T CB 1.581 70.475 68.868 0.043 0.000 1.127 556 T HN 0.251 nan 8.240 nan 0.000 0.488 557 P HA -0.157 nan 4.420 nan 0.000 0.216 557 P C 1.551 178.862 177.300 0.018 0.000 1.150 557 P CA 1.129 64.238 63.100 0.015 0.000 0.843 557 P CB 0.180 31.883 31.700 0.006 0.000 0.787 558 Q N -0.516 119.298 119.800 0.022 0.000 2.123 558 Q HA -0.115 4.215 4.340 -0.015 0.000 0.199 558 Q C 1.815 177.836 176.000 0.034 0.000 0.966 558 Q CA 2.106 57.922 55.803 0.022 0.000 0.845 558 Q CB -0.447 28.302 28.738 0.018 0.000 0.907 558 Q HN 0.283 nan 8.270 nan 0.000 0.439 559 T N -1.300 113.282 114.554 0.047 0.000 2.904 559 T HA -0.035 4.305 4.350 -0.015 0.000 0.267 559 T C 1.857 176.607 174.700 0.083 0.000 1.059 559 T CA 0.729 62.868 62.100 0.065 0.000 1.137 559 T CB -0.257 68.657 68.868 0.077 0.000 0.879 559 T HN 0.234 nan 8.240 nan 0.000 0.467 560 L N 1.221 122.488 121.223 0.073 0.000 2.093 560 L HA -0.012 4.319 4.340 -0.015 0.000 0.208 560 L C 3.191 180.079 176.870 0.030 0.000 1.085 560 L CA 1.218 56.090 54.840 0.053 0.000 0.755 560 L CB -0.694 41.370 42.059 0.009 0.000 0.904 560 L HN 0.347 nan 8.230 nan 0.000 0.435 561 S N 0.480 116.195 115.700 0.024 0.000 2.353 561 S HA -0.231 4.229 4.470 -0.015 0.000 0.222 561 S C 1.690 176.312 174.600 0.036 0.000 1.035 561 S CA 2.085 60.298 58.200 0.021 0.000 1.025 561 S CB -0.471 62.736 63.200 0.011 0.000 0.902 561 S HN 0.510 nan 8.310 nan 0.000 0.440 562 N N 0.702 119.426 118.700 0.040 0.000 2.091 562 N HA -0.176 4.555 4.740 -0.015 0.000 0.193 562 N C 1.729 177.271 175.510 0.053 0.000 1.021 562 N CA 1.524 54.601 53.050 0.045 0.000 0.862 562 N CB -0.342 38.172 38.487 0.045 0.000 1.018 562 N HN 0.279 nan 8.380 nan 0.000 0.429 563 L N 0.953 122.214 121.223 0.063 0.000 2.056 563 L HA -0.092 4.238 4.340 -0.015 0.000 0.207 563 L C 2.115 179.009 176.870 0.040 0.000 1.078 563 L CA 1.448 56.329 54.840 0.069 0.000 0.749 563 L CB -0.494 41.630 42.059 0.108 0.000 0.901 563 L HN 0.283 nan 8.230 nan 0.000 0.433 564 C N -0.822 118.496 119.300 0.029 0.000 2.429 564 C HA -0.154 4.296 4.460 -0.015 0.000 0.277 564 C C 2.721 177.743 174.990 0.053 0.000 1.262 564 C CA 0.801 59.835 59.018 0.026 0.000 1.733 564 C CB -1.060 26.705 27.740 0.041 0.000 2.010 564 C HN 0.537 nan 8.230 nan 0.000 0.483 565 L N 0.440 121.703 121.223 0.068 0.000 2.056 565 L HA -0.160 4.171 4.340 -0.015 0.000 0.207 565 L C 2.613 179.511 176.870 0.047 0.000 1.078 565 L CA 1.532 56.416 54.840 0.073 0.000 0.749 565 L CB -0.556 41.545 42.059 0.071 0.000 0.901 565 L HN 0.377 nan 8.230 nan 0.000 0.433 566 K N 0.167 120.593 120.400 0.043 0.000 2.097 566 K HA -0.128 4.182 4.320 -0.015 0.000 0.206 566 K C 2.052 178.667 176.600 0.026 0.000 1.049 566 K CA 1.263 57.574 56.287 0.041 0.000 0.933 566 K CB -0.162 32.369 32.500 0.051 0.000 0.717 566 K HN 0.241 nan 8.250 nan 0.000 0.442 567 I N 1.525 122.103 120.570 0.012 0.000 2.252 567 I HA -0.285 3.876 4.170 -0.015 0.000 0.245 567 I C 2.454 178.554 176.117 -0.028 0.000 1.102 567 I CA 0.879 62.170 61.300 -0.016 0.000 1.385 567 I CB -0.349 37.624 38.000 -0.046 0.000 1.064 567 I HN 0.290 nan 8.210 nan 0.000 0.414 568 N N 1.072 119.756 118.700 -0.026 0.000 2.069 568 N HA -0.167 4.563 4.740 -0.015 0.000 0.191 568 N C 1.950 177.468 175.510 0.012 0.000 1.031 568 N CA 1.606 54.619 53.050 -0.061 0.000 0.852 568 N CB 0.071 38.485 38.487 -0.122 0.000 1.018 568 N HN 0.113 nan 8.380 nan 0.000 0.423 569 V N 1.774 121.713 119.914 0.042 0.000 2.287 569 V HA -0.223 3.887 4.120 -0.015 0.000 0.248 569 V C 2.434 178.534 176.094 0.011 0.000 1.053 569 V CA 1.639 63.982 62.300 0.072 0.000 1.027 569 V CB -0.452 31.405 31.823 0.057 0.000 0.646 569 V HN 0.333 nan 8.190 nan 0.000 0.447 570 K N -0.050 120.348 120.400 -0.003 0.000 1.991 570 K HA -0.129 4.182 4.320 -0.015 0.000 0.212 570 K C 1.831 178.400 176.600 -0.051 0.000 1.049 570 K CA 1.558 57.832 56.287 -0.021 0.000 0.932 570 K CB -0.295 32.198 32.500 -0.012 0.000 0.717 570 K HN 0.378 nan 8.250 nan 0.000 0.441 571 L N 0.366 121.550 121.223 -0.063 0.000 2.592 571 L HA 0.134 4.465 4.340 -0.015 0.000 0.227 571 L C 1.307 178.100 176.870 -0.129 0.000 1.127 571 L CA -0.452 54.338 54.840 -0.083 0.000 0.884 571 L CB -0.274 41.740 42.059 -0.076 0.000 1.065 571 L HN 0.130 nan 8.230 nan 0.000 0.457 572 G N 0.000 108.698 108.800 -0.170 0.000 5.446 572 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 572 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 572 G CA 0.000 44.886 45.100 -0.357 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925