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 3luj_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 0.000 176.609 176.600 0.015 0.000 0.988 440 K CA 0.000 56.302 56.287 0.025 0.000 0.838 440 K CB 0.000 32.523 32.500 0.038 0.000 1.064 441 Q N 1.137 120.922 119.800 -0.026 0.000 2.332 441 Q HA 0.185 4.550 4.340 0.043 0.000 0.263 441 Q C -1.273 174.600 176.000 -0.212 0.000 0.979 441 Q CA -0.440 55.286 55.803 -0.129 0.000 0.885 441 Q CB 0.416 29.019 28.738 -0.225 0.000 1.218 441 Q HN 0.450 nan 8.270 nan 0.000 0.405 442 F N 4.107 123.883 119.950 -0.291 0.000 2.385 442 F HA 0.265 4.762 4.527 -0.050 0.000 0.336 442 F C -0.435 175.133 175.800 -0.387 0.000 1.100 442 F CA -0.398 57.461 58.000 -0.234 0.000 1.116 442 F CB 0.788 39.724 39.000 -0.105 0.000 1.166 442 F HN 0.550 nan 8.300 nan 0.000 0.511 443 H N 3.663 122.393 119.070 -0.566 0.000 2.551 443 H HA 0.278 4.844 4.556 0.018 0.000 0.321 443 H C -0.131 174.982 175.328 -0.359 0.000 1.028 443 H CA -0.510 55.342 56.048 -0.326 0.000 1.215 443 H CB 1.326 30.927 29.762 -0.269 0.000 1.414 443 H HN 0.662 nan 8.280 nan 0.000 0.480 444 T N -1.427 113.143 114.554 0.026 0.000 2.948 444 T HA 0.472 4.848 4.350 0.043 0.000 0.285 444 T C 1.189 175.913 174.700 0.041 0.000 1.019 444 T CA -0.338 61.812 62.100 0.083 0.000 1.013 444 T CB 1.649 70.624 68.868 0.179 0.000 1.117 444 T HN 0.721 nan 8.240 nan 0.000 0.533 445 G N 0.738 109.561 108.800 0.037 0.000 2.179 445 G HA2 -0.204 3.782 3.960 0.043 0.000 0.257 445 G HA3 -0.204 3.782 3.960 0.043 0.000 0.257 445 G C 0.110 175.006 174.900 -0.006 0.000 1.010 445 G CA 0.392 45.502 45.100 0.017 0.000 0.736 445 G HN 1.317 nan 8.290 nan 0.000 0.513 446 I N -3.323 117.232 120.570 -0.025 0.000 2.664 446 I HA 0.896 5.092 4.170 0.043 0.000 0.308 446 I C -0.201 175.890 176.117 -0.044 0.000 0.984 446 I CA -1.136 60.135 61.300 -0.048 0.000 1.213 446 I CB 1.639 39.587 38.000 -0.086 0.000 1.379 446 I HN 0.047 nan 8.210 nan 0.000 0.501 447 E N 4.640 124.814 120.200 -0.043 0.000 2.265 447 E HA 0.435 4.811 4.350 0.043 0.000 0.262 447 E C -1.461 175.118 176.600 -0.035 0.000 0.889 447 E CA -0.506 55.873 56.400 -0.034 0.000 0.789 447 E CB 2.491 32.184 29.700 -0.013 0.000 1.221 447 E HN 0.513 nan 8.360 nan 0.000 0.414 448 I N 3.744 124.279 120.570 -0.058 0.000 2.282 448 I HA 0.125 4.320 4.170 0.043 0.000 0.290 448 I C 1.010 177.155 176.117 0.047 0.000 1.090 448 I CA 0.122 61.392 61.300 -0.050 0.000 1.231 448 I CB 0.423 38.316 38.000 -0.177 0.000 1.434 448 I HN 0.367 nan 8.210 nan 0.000 0.487 449 K N 3.412 123.875 120.400 0.105 0.000 2.276 449 K HA 0.262 4.607 4.320 0.043 0.000 0.198 449 K C 0.013 176.747 176.600 0.223 0.000 1.052 449 K CA 0.569 56.948 56.287 0.152 0.000 0.984 449 K CB 0.648 33.196 32.500 0.079 0.000 0.836 449 K HN 0.285 nan 8.250 nan 0.000 0.490 450 V N 3.688 123.718 119.914 0.193 0.000 2.326 450 V HA 0.310 4.456 4.120 0.043 0.000 0.281 450 V C -0.840 175.379 176.094 0.208 0.000 1.015 450 V CA -0.819 61.560 62.300 0.132 0.000 0.823 450 V CB 0.643 32.499 31.823 0.055 0.000 1.009 450 V HN 0.265 nan 8.190 nan 0.000 0.436 451 W N 3.637 124.885 121.300 -0.086 0.000 3.213 451 W HA 0.912 5.638 4.660 0.110 0.000 0.318 451 W C -1.103 175.358 176.519 -0.096 0.000 1.248 451 W CA -1.266 56.027 57.345 -0.087 0.000 1.187 451 W CB 1.635 31.064 29.460 -0.052 0.000 1.403 451 W HN 0.629 nan 8.180 nan 0.000 0.556 452 A N 2.503 125.305 122.820 -0.031 0.000 2.423 452 A HA 0.894 5.240 4.320 0.043 0.000 0.304 452 A C -1.481 176.143 177.584 0.066 0.000 1.104 452 A CA -1.046 50.913 52.037 -0.131 0.000 0.757 452 A CB 1.790 20.706 19.000 -0.140 0.000 1.313 452 A HN 0.587 nan 8.150 nan 0.000 0.423 453 I N 0.982 121.592 120.570 0.066 0.000 2.406 453 I HA 0.546 4.741 4.170 0.043 0.000 0.290 453 I C 0.238 176.438 176.117 0.138 0.000 0.999 453 I CA -0.418 60.954 61.300 0.120 0.000 1.124 453 I CB 1.972 39.996 38.000 0.041 0.000 1.289 453 I HN 0.685 nan 8.210 nan 0.000 0.441 454 A N 5.603 128.511 122.820 0.146 0.000 2.293 454 A HA 0.431 4.777 4.320 0.043 0.000 0.312 454 A C -0.728 176.810 177.584 -0.078 0.000 1.309 454 A CA -0.385 51.691 52.037 0.065 0.000 0.839 454 A CB 0.910 20.070 19.000 0.268 0.000 1.155 454 A HN 0.820 nan 8.150 nan 0.000 0.501 455 C N 3.555 122.692 119.300 -0.273 0.000 2.246 455 C HA 0.626 5.111 4.460 0.043 0.000 0.329 455 C C 0.421 175.300 174.990 -0.186 0.000 1.221 455 C CA -0.386 58.525 59.018 -0.179 0.000 1.697 455 C CB -1.624 25.928 27.740 -0.313 0.000 2.312 455 C HN 0.798 nan 8.230 nan 0.000 0.509 456 F N 3.655 123.670 119.950 0.109 0.000 2.727 456 F HA 0.335 4.885 4.527 0.039 0.000 0.302 456 F C 1.497 177.362 175.800 0.109 0.000 1.097 456 F CA 0.311 58.380 58.000 0.114 0.000 1.330 456 F CB -0.192 38.862 39.000 0.090 0.000 1.084 456 F HN 0.707 nan 8.300 nan 0.000 0.578 457 A N 0.593 123.556 122.820 0.237 0.000 2.293 457 A HA 0.605 4.950 4.320 0.043 0.000 0.302 457 A C -2.378 175.316 177.584 0.183 0.000 1.119 457 A CA -1.630 50.509 52.037 0.170 0.000 0.823 457 A CB -0.044 19.026 19.000 0.117 0.000 1.097 457 A HN -0.111 nan 8.150 nan 0.000 0.491 458 P HA 0.102 nan 4.420 nan 0.000 0.271 458 P C 0.404 177.674 177.300 -0.051 0.000 1.218 458 P CA -0.203 62.908 63.100 0.018 0.000 0.780 458 P CB 0.536 32.231 31.700 -0.008 0.000 0.901 459 Q N 2.332 121.901 119.800 -0.384 0.000 2.234 459 Q HA -0.245 4.121 4.340 0.043 0.000 0.206 459 Q C 2.016 177.924 176.000 -0.154 0.000 0.980 459 Q CA 1.359 56.832 55.803 -0.550 0.000 0.869 459 Q CB -0.109 28.010 28.738 -1.031 0.000 0.912 459 Q HN 0.289 nan 8.270 nan 0.000 0.436 460 R N -0.227 120.204 120.500 -0.115 0.000 2.152 460 R HA -0.160 4.206 4.340 0.043 0.000 0.232 460 R C 1.617 177.926 176.300 0.014 0.000 1.117 460 R CA 1.776 57.852 56.100 -0.040 0.000 0.981 460 R CB 0.154 30.431 30.300 -0.039 0.000 0.870 460 R HN 0.354 nan 8.270 nan 0.000 0.451 461 Q N -2.015 117.794 119.800 0.016 0.000 2.350 461 Q HA 0.124 4.490 4.340 0.043 0.000 0.225 461 Q C -0.357 175.640 176.000 -0.005 0.000 0.878 461 Q CA 0.084 55.894 55.803 0.010 0.000 0.935 461 Q CB 1.322 30.058 28.738 -0.004 0.000 1.099 461 Q HN 0.188 nan 8.270 nan 0.000 0.527 462 C N 2.371 121.725 119.300 0.089 0.000 2.978 462 C HA 0.386 4.872 4.460 0.043 0.000 0.274 462 C C 0.604 175.800 174.990 0.344 0.000 1.087 462 C CA -0.635 58.471 59.018 0.146 0.000 1.453 462 C CB -0.669 27.141 27.740 0.118 0.000 1.838 462 C HN 0.464 nan 8.230 nan 0.000 0.470 463 T N -0.246 114.620 114.554 0.519 0.000 2.770 463 T HA 0.240 4.615 4.350 0.043 0.000 0.281 463 T C 1.187 176.028 174.700 0.235 0.000 0.981 463 T CA 0.012 62.283 62.100 0.285 0.000 0.955 463 T CB 0.820 69.753 68.868 0.108 0.000 1.060 463 T HN 0.707 nan 8.240 nan 0.000 0.531 464 E N -0.662 119.626 120.200 0.147 0.000 2.110 464 E HA -0.128 4.248 4.350 0.043 0.000 0.193 464 E C 1.987 178.624 176.600 0.061 0.000 0.988 464 E CA 0.955 57.422 56.400 0.111 0.000 0.804 464 E CB -0.161 29.582 29.700 0.072 0.000 0.745 464 E HN 0.489 nan 8.360 nan 0.000 0.458 465 V N 0.400 120.301 119.914 -0.022 0.000 2.515 465 V HA -0.235 3.911 4.120 0.043 0.000 0.250 465 V C 1.587 177.670 176.094 -0.020 0.000 1.058 465 V CA 2.245 64.509 62.300 -0.059 0.000 1.064 465 V CB -0.398 31.343 31.823 -0.138 0.000 0.675 465 V HN 0.385 nan 8.190 nan 0.000 0.461 466 H N -0.378 118.743 119.070 0.084 0.000 2.321 466 H HA -0.117 4.464 4.556 0.041 0.000 0.300 466 H C 2.233 177.646 175.328 0.141 0.000 1.087 466 H CA 2.195 58.300 56.048 0.095 0.000 1.319 466 H CB -0.150 29.652 29.762 0.067 0.000 1.379 466 H HN 0.346 nan 8.280 nan 0.000 0.501 467 L N 0.188 121.564 121.223 0.255 0.000 2.017 467 L HA -0.187 4.179 4.340 0.043 0.000 0.208 467 L C 2.357 179.386 176.870 0.266 0.000 1.073 467 L CA 1.103 56.090 54.840 0.244 0.000 0.745 467 L CB -0.266 41.878 42.059 0.141 0.000 0.894 467 L HN 0.130 nan 8.230 nan 0.000 0.432 468 K N -0.259 120.241 120.400 0.166 0.000 2.057 468 K HA -0.127 4.219 4.320 0.043 0.000 0.207 468 K C 2.455 179.136 176.600 0.135 0.000 1.049 468 K CA 1.426 57.788 56.287 0.124 0.000 0.931 468 K CB -0.575 31.966 32.500 0.069 0.000 0.714 468 K HN 0.091 nan 8.250 nan 0.000 0.440 469 S N -0.410 115.381 115.700 0.151 0.000 2.355 469 S HA -0.112 4.383 4.470 0.043 0.000 0.222 469 S C 1.843 176.547 174.600 0.172 0.000 1.031 469 S CA 0.936 59.218 58.200 0.137 0.000 0.993 469 S CB -0.476 62.804 63.200 0.134 0.000 0.859 469 S HN 0.341 nan 8.310 nan 0.000 0.453 470 F N 2.442 122.448 119.950 0.094 0.000 2.091 470 F HA -0.131 4.427 4.527 0.051 0.000 0.299 470 F C 2.282 178.137 175.800 0.092 0.000 1.103 470 F CA 2.300 60.354 58.000 0.090 0.000 1.228 470 F CB -1.177 37.885 39.000 0.103 0.000 0.984 470 F HN 0.182 nan 8.300 nan 0.000 0.477 471 T N -0.147 114.414 114.554 0.012 0.000 2.684 471 T HA -0.256 4.120 4.350 0.043 0.000 0.267 471 T C 1.677 176.329 174.700 -0.080 0.000 1.036 471 T CA 1.757 63.828 62.100 -0.048 0.000 1.148 471 T CB -0.403 68.598 68.868 0.222 0.000 0.863 471 T HN 0.380 nan 8.240 nan 0.000 0.436 472 E N 0.943 121.136 120.200 -0.012 0.000 2.106 472 E HA -0.130 4.245 4.350 0.043 0.000 0.192 472 E C 2.331 178.898 176.600 -0.055 0.000 0.984 472 E CA 1.148 57.541 56.400 -0.013 0.000 0.806 472 E CB -0.231 29.480 29.700 0.018 0.000 0.750 472 E HN 0.296 nan 8.360 nan 0.000 0.458 473 Q N -0.175 119.581 119.800 -0.074 0.000 2.119 473 Q HA -0.107 4.259 4.340 0.043 0.000 0.201 473 Q C 2.245 178.152 176.000 -0.155 0.000 0.972 473 Q CA 1.036 56.790 55.803 -0.082 0.000 0.847 473 Q CB -0.455 28.260 28.738 -0.038 0.000 0.903 473 Q HN 0.344 nan 8.270 nan 0.000 0.433 474 L N 1.005 122.046 121.223 -0.303 0.000 2.093 474 L HA -0.098 4.267 4.340 0.043 0.000 0.208 474 L C 2.469 179.196 176.870 -0.238 0.000 1.085 474 L CA 1.602 56.226 54.840 -0.360 0.000 0.755 474 L CB -0.465 41.191 42.059 -0.672 0.000 0.904 474 L HN 0.062 nan 8.230 nan 0.000 0.435 475 R N -0.205 120.186 120.500 -0.182 0.000 2.080 475 R HA -0.210 4.155 4.340 0.043 0.000 0.236 475 R C 2.275 178.528 176.300 -0.079 0.000 1.137 475 R CA 2.088 58.123 56.100 -0.108 0.000 0.943 475 R CB -0.148 30.127 30.300 -0.041 0.000 0.846 475 R HN 0.388 nan 8.270 nan 0.000 0.431 476 K N 0.172 120.533 120.400 -0.064 0.000 2.025 476 K HA -0.126 4.220 4.320 0.043 0.000 0.207 476 K C 2.197 178.771 176.600 -0.042 0.000 1.049 476 K CA 1.496 57.758 56.287 -0.042 0.000 0.933 476 K CB -0.248 32.234 32.500 -0.030 0.000 0.714 476 K HN 0.277 nan 8.250 nan 0.000 0.438 477 I N 1.417 121.954 120.570 -0.055 0.000 2.252 477 I HA -0.282 3.914 4.170 0.043 0.000 0.245 477 I C 2.306 178.402 176.117 -0.035 0.000 1.102 477 I CA 1.418 62.693 61.300 -0.043 0.000 1.385 477 I CB -0.080 37.894 38.000 -0.044 0.000 1.064 477 I HN 0.179 nan 8.210 nan 0.000 0.414 478 S N 0.770 116.434 115.700 -0.060 0.000 2.399 478 S HA -0.227 4.269 4.470 0.043 0.000 0.231 478 S C 2.241 176.829 174.600 -0.021 0.000 1.022 478 S CA 0.735 58.907 58.200 -0.047 0.000 0.983 478 S CB -0.575 62.554 63.200 -0.117 0.000 0.803 478 S HN 0.457 nan 8.310 nan 0.000 0.480 479 R N 1.699 122.180 120.500 -0.031 0.000 2.066 479 R HA -0.084 4.281 4.340 0.043 0.000 0.232 479 R C 1.219 177.520 176.300 0.002 0.000 1.131 479 R CA 1.924 58.015 56.100 -0.014 0.000 0.955 479 R CB -1.065 29.224 30.300 -0.018 0.000 0.851 479 R HN 0.351 nan 8.270 nan 0.000 0.432 480 D N 0.499 120.897 120.400 -0.004 0.000 2.221 480 D HA -0.108 4.557 4.640 0.043 0.000 0.204 480 D C 1.216 177.522 176.300 0.010 0.000 0.982 480 D CA 1.398 55.397 54.000 -0.002 0.000 0.857 480 D CB -0.076 40.717 40.800 -0.012 0.000 0.934 480 D HN 0.356 nan 8.370 nan 0.000 0.475 481 A N -0.485 122.353 122.820 0.030 0.000 2.278 481 A HA 0.455 4.801 4.320 0.043 0.000 0.212 481 A C 1.669 179.361 177.584 0.179 0.000 1.213 481 A CA 0.753 52.834 52.037 0.073 0.000 0.840 481 A CB -0.302 18.759 19.000 0.102 0.000 0.866 481 A HN 0.201 nan 8.150 nan 0.000 0.489 482 G N -0.366 108.498 108.800 0.107 0.000 2.153 482 G HA2 -0.285 3.701 3.960 0.043 0.000 0.252 482 G HA3 -0.285 3.701 3.960 0.043 0.000 0.252 482 G C 0.274 175.220 174.900 0.078 0.000 0.994 482 G CA 0.666 45.827 45.100 0.102 0.000 0.698 482 G HN 1.231 nan 8.290 nan 0.000 0.521 483 M N -1.515 118.118 119.600 0.055 0.000 3.124 483 M HA 0.398 4.904 4.480 0.043 0.000 0.298 483 M C -2.849 173.420 176.300 -0.050 0.000 1.403 483 M CA -1.924 53.366 55.300 -0.017 0.000 0.651 483 M CB 1.389 33.961 32.600 -0.047 0.000 1.412 483 M HN -0.069 nan 8.290 nan 0.000 0.477 484 P HA 0.108 nan 4.420 nan 0.000 0.263 484 P C -0.611 176.625 177.300 -0.108 0.000 1.195 484 P CA 0.691 63.756 63.100 -0.059 0.000 0.762 484 P CB 0.678 32.361 31.700 -0.028 0.000 0.799 485 I N 3.198 123.662 120.570 -0.176 0.000 2.315 485 I HA 0.158 4.353 4.170 0.043 0.000 0.291 485 I C 1.290 177.323 176.117 -0.140 0.000 1.006 485 I CA -0.693 60.418 61.300 -0.315 0.000 1.265 485 I CB 0.887 38.533 38.000 -0.590 0.000 1.387 485 I HN 0.371 nan 8.210 nan 0.000 0.475 486 Q N 4.595 124.421 119.800 0.043 0.000 2.315 486 Q HA 0.007 4.373 4.340 0.043 0.000 0.289 486 Q C 1.208 177.441 176.000 0.387 0.000 1.044 486 Q CA 0.282 56.223 55.803 0.229 0.000 0.920 486 Q CB 1.072 29.983 28.738 0.288 0.000 1.214 486 Q HN 0.901 nan 8.270 nan 0.000 0.392 487 G N 3.053 111.985 108.800 0.220 0.000 2.708 487 G HA2 -0.161 3.825 3.960 0.043 0.000 0.210 487 G HA3 -0.161 3.825 3.960 0.043 0.000 0.210 487 G C 0.162 175.193 174.900 0.217 0.000 1.141 487 G CA 0.205 45.432 45.100 0.211 0.000 0.788 487 G HN 0.541 nan 8.290 nan 0.000 0.531 488 Q N 0.766 120.680 119.800 0.189 0.000 2.394 488 Q HA 0.342 4.708 4.340 0.043 0.000 0.261 488 Q C -2.579 173.228 176.000 -0.322 0.000 1.023 488 Q CA -2.629 53.157 55.803 -0.028 0.000 0.720 488 Q CB 2.536 31.260 28.738 -0.023 0.000 1.241 488 Q HN 0.042 nan 8.270 nan 0.000 0.483 489 P HA 0.009 nan 4.420 nan 0.000 0.271 489 P C 0.608 177.521 177.300 -0.646 0.000 1.218 489 P CA -0.089 62.256 63.100 -1.258 0.000 0.780 489 P CB 1.034 32.010 31.700 -1.206 0.000 0.901 490 C N 1.543 120.477 119.300 -0.610 0.000 2.539 490 C HA 0.437 4.923 4.460 0.043 0.000 0.268 490 C C 0.426 175.163 174.990 -0.421 0.000 1.395 490 C CA -0.367 58.382 59.018 -0.448 0.000 1.757 490 C CB -1.934 25.497 27.740 -0.515 0.000 1.851 490 C HN 0.541 nan 8.230 nan 0.000 0.545 491 F N -0.556 119.055 119.950 -0.565 0.000 2.654 491 F HA 0.504 5.055 4.527 0.040 0.000 0.314 491 F C -1.413 174.202 175.800 -0.308 0.000 1.116 491 F CA -0.712 57.055 58.000 -0.388 0.000 1.017 491 F CB 0.911 39.629 39.000 -0.470 0.000 1.285 491 F HN 0.087 nan 8.300 nan 0.000 0.448 492 C N 7.076 125.978 119.300 -0.663 0.000 3.102 492 C HA 0.616 5.101 4.460 0.043 0.000 0.363 492 C C -1.757 172.865 174.990 -0.614 0.000 1.048 492 C CA -0.400 58.343 59.018 -0.459 0.000 1.330 492 C CB -0.062 27.488 27.740 -0.317 0.000 1.771 492 C HN 0.910 nan 8.230 nan 0.000 0.526 493 K N 3.610 123.662 120.400 -0.580 0.000 2.477 493 K HA 0.540 4.886 4.320 0.043 0.000 0.255 493 K C -1.539 174.846 176.600 -0.360 0.000 0.952 493 K CA -0.543 55.471 56.287 -0.455 0.000 0.826 493 K CB 2.217 34.431 32.500 -0.477 0.000 1.331 493 K HN 0.525 nan 8.250 nan 0.000 0.437 494 Y N 0.444 120.657 120.300 -0.145 0.000 2.320 494 Y HA 0.532 5.110 4.550 0.046 0.000 0.324 494 Y C 0.362 176.154 175.900 -0.180 0.000 1.190 494 Y CA -0.158 57.851 58.100 -0.151 0.000 1.215 494 Y CB 1.694 40.098 38.460 -0.093 0.000 1.221 494 Y HN 0.671 nan 8.280 nan 0.000 0.486 495 A N 2.105 124.841 122.820 -0.140 0.000 2.593 495 A HA 0.778 5.124 4.320 0.043 0.000 0.290 495 A C -1.563 176.051 177.584 0.050 0.000 1.126 495 A CA -0.968 50.990 52.037 -0.131 0.000 0.695 495 A CB 1.945 20.745 19.000 -0.332 0.000 1.290 495 A HN 0.689 nan 8.150 nan 0.000 0.414 496 Q N -0.116 119.797 119.800 0.189 0.000 2.315 496 Q HA 0.566 4.931 4.340 0.043 0.000 0.273 496 Q C -0.248 175.895 176.000 0.238 0.000 1.053 496 Q CA -0.252 55.700 55.803 0.248 0.000 0.817 496 Q CB 2.377 31.195 28.738 0.133 0.000 1.326 496 Q HN 2.368 nan 8.270 nan 0.000 0.423 497 G N 0.472 109.395 108.800 0.204 0.000 2.705 497 G HA2 -0.077 3.908 3.960 0.043 0.000 0.686 497 G HA3 -0.077 3.908 3.960 0.043 0.000 0.686 497 G C 0.463 175.377 174.900 0.023 0.000 1.285 497 G CA -0.254 44.898 45.100 0.086 0.000 0.800 497 G HN 0.749 nan 8.290 nan 0.000 0.611 498 A N 0.545 123.332 122.820 -0.055 0.000 1.908 498 A HA 0.004 4.349 4.320 0.043 0.000 0.218 498 A C 2.038 179.572 177.584 -0.083 0.000 1.181 498 A CA 2.525 54.486 52.037 -0.126 0.000 0.627 498 A CB -0.425 18.510 19.000 -0.108 0.000 0.818 498 A HN 0.835 nan 8.150 nan 0.000 0.445 499 D N -0.120 120.262 120.400 -0.030 0.000 2.311 499 D HA -0.112 4.554 4.640 0.043 0.000 0.212 499 D C 2.117 178.418 176.300 0.001 0.000 0.972 499 D CA 1.503 55.493 54.000 -0.017 0.000 0.887 499 D CB -0.154 40.646 40.800 0.001 0.000 0.915 499 D HN 0.611 nan 8.370 nan 0.000 0.497 500 S N -1.123 114.603 115.700 0.043 0.000 2.548 500 S HA 0.051 4.546 4.470 0.043 0.000 0.215 500 S C 1.842 176.493 174.600 0.085 0.000 0.976 500 S CA -0.135 58.122 58.200 0.095 0.000 0.908 500 S CB 0.128 63.432 63.200 0.173 0.000 0.781 500 S HN 0.020 nan 8.310 nan 0.000 0.519 501 V N 2.075 121.962 119.914 -0.046 0.000 2.229 501 V HA -0.131 4.015 4.120 0.043 0.000 0.243 501 V C 2.759 178.632 176.094 -0.368 0.000 1.042 501 V CA 2.218 64.334 62.300 -0.306 0.000 1.000 501 V CB -0.874 30.617 31.823 -0.553 0.000 0.637 501 V HN 0.610 nan 8.190 nan 0.000 0.446 502 E N 0.341 120.404 120.200 -0.228 0.000 2.049 502 E HA -0.245 4.131 4.350 0.043 0.000 0.198 502 E C -0.158 176.448 176.600 0.011 0.000 1.007 502 E CA 2.191 58.529 56.400 -0.102 0.000 0.809 502 E CB -0.950 28.717 29.700 -0.055 0.000 0.749 502 E HN 0.466 nan 8.360 nan 0.000 0.450 503 P HA -0.200 nan 4.420 nan 0.000 0.216 503 P C 1.539 178.919 177.300 0.132 0.000 1.153 503 P CA 1.572 64.713 63.100 0.069 0.000 0.858 503 P CB -0.184 31.547 31.700 0.052 0.000 0.789 504 M N -2.319 117.372 119.600 0.152 0.000 2.099 504 M HA -0.136 4.370 4.480 0.043 0.000 0.262 504 M C 1.619 178.138 176.300 0.365 0.000 1.067 504 M CA 1.944 57.397 55.300 0.256 0.000 1.124 504 M CB -0.398 32.378 32.600 0.293 0.000 1.353 504 M HN -0.231 nan 8.290 nan 0.000 0.410 505 F N 0.928 120.914 119.950 0.061 0.000 2.186 505 F HA -0.064 4.492 4.527 0.047 0.000 0.299 505 F C 2.537 178.337 175.800 0.000 0.000 1.090 505 F CA 1.168 59.177 58.000 0.015 0.000 1.307 505 F CB -1.140 37.875 39.000 0.025 0.000 1.019 505 F HN 0.188 nan 8.300 nan 0.000 0.489 506 R N -0.755 119.878 120.500 0.222 0.000 2.083 506 R HA -0.234 4.132 4.340 0.043 0.000 0.237 506 R C 2.124 178.477 176.300 0.089 0.000 1.137 506 R CA 1.852 58.024 56.100 0.120 0.000 0.951 506 R CB -1.008 29.352 30.300 0.099 0.000 0.851 506 R HN 0.354 nan 8.270 nan 0.000 0.434 507 H N 0.913 120.006 119.070 0.039 0.000 2.352 507 H HA -0.091 4.491 4.556 0.043 0.000 0.299 507 H C 1.966 177.270 175.328 -0.039 0.000 1.097 507 H CA 1.767 57.817 56.048 0.003 0.000 1.311 507 H CB -0.263 29.519 29.762 0.033 0.000 1.377 507 H HN 0.072 nan 8.280 nan 0.000 0.504 508 L N 0.087 121.197 121.223 -0.189 0.000 2.017 508 L HA -0.162 4.203 4.340 0.043 0.000 0.208 508 L C 2.780 179.565 176.870 -0.142 0.000 1.073 508 L CA 1.848 56.547 54.840 -0.235 0.000 0.745 508 L CB -0.446 41.444 42.059 -0.282 0.000 0.894 508 L HN 0.298 nan 8.230 nan 0.000 0.432 509 K N 0.549 120.887 120.400 -0.104 0.000 2.032 509 K HA -0.192 4.154 4.320 0.043 0.000 0.209 509 K C 1.683 178.227 176.600 -0.094 0.000 1.048 509 K CA 2.022 58.264 56.287 -0.074 0.000 0.927 509 K CB -0.104 32.375 32.500 -0.036 0.000 0.712 509 K HN 0.416 nan 8.250 nan 0.000 0.441 510 N N -1.059 117.569 118.700 -0.119 0.000 2.459 510 N HA -0.061 4.705 4.740 0.043 0.000 0.181 510 N C 0.909 176.290 175.510 -0.217 0.000 1.046 510 N CA 1.042 54.016 53.050 -0.127 0.000 0.904 510 N CB 0.266 38.705 38.487 -0.081 0.000 0.964 510 N HN 0.166 nan 8.380 nan 0.000 0.444 511 T N -0.855 113.469 114.554 -0.383 0.000 3.042 511 T HA 0.066 4.442 4.350 0.043 0.000 0.245 511 T C -0.314 173.983 174.700 -0.672 0.000 1.029 511 T CA 0.499 62.229 62.100 -0.617 0.000 1.120 511 T CB 0.114 68.340 68.868 -1.070 0.000 0.917 511 T HN 0.088 nan 8.240 nan 0.000 0.467 512 Y N 2.082 122.274 120.300 -0.181 0.000 2.587 512 Y HA 0.679 5.257 4.550 0.047 0.000 0.328 512 Y C 0.364 176.208 175.900 -0.093 0.000 0.980 512 Y CA -1.746 56.281 58.100 -0.122 0.000 1.272 512 Y CB 0.104 38.484 38.460 -0.133 0.000 1.094 512 Y HN 0.093 nan 8.280 nan 0.000 0.503 513 A N 1.628 124.463 122.820 0.025 0.000 2.462 513 A HA 0.469 4.814 4.320 0.043 0.000 0.243 513 A C 1.440 179.044 177.584 0.033 0.000 1.076 513 A CA 0.576 52.620 52.037 0.010 0.000 0.773 513 A CB -0.435 18.561 19.000 -0.008 0.000 1.010 513 A HN 1.459 nan 8.150 nan 0.000 0.493 514 G N 0.703 109.512 108.800 0.016 0.000 2.162 514 G HA2 -0.197 3.789 3.960 0.043 0.000 0.260 514 G HA3 -0.197 3.789 3.960 0.043 0.000 0.260 514 G C 0.306 175.219 174.900 0.022 0.000 0.976 514 G CA 0.219 45.328 45.100 0.016 0.000 0.655 514 G HN 1.106 nan 8.290 nan 0.000 0.533 515 L N 0.370 121.607 121.223 0.024 0.000 2.601 515 L HA 0.106 4.472 4.340 0.043 0.000 0.277 515 L C 1.447 178.317 176.870 -0.000 0.000 1.219 515 L CA 0.989 55.834 54.840 0.010 0.000 0.915 515 L CB 0.627 42.679 42.059 -0.012 0.000 1.160 515 L HN 0.505 nan 8.230 nan 0.000 0.494 516 Q N 4.209 124.023 119.800 0.022 0.000 2.402 516 Q HA 0.221 4.586 4.340 0.043 0.000 0.231 516 Q C -0.760 175.241 176.000 0.001 0.000 0.888 516 Q CA 0.094 55.903 55.803 0.010 0.000 0.938 516 Q CB 0.988 29.739 28.738 0.022 0.000 1.086 516 Q HN 0.545 nan 8.270 nan 0.000 0.543 517 L N -0.277 120.966 121.223 0.034 0.000 2.591 517 L HA 0.374 4.739 4.340 0.043 0.000 0.257 517 L C -1.913 174.989 176.870 0.054 0.000 0.935 517 L CA -0.681 54.177 54.840 0.031 0.000 0.873 517 L CB 2.402 44.486 42.059 0.041 0.000 1.397 517 L HN -0.288 nan 8.230 nan 0.000 0.414 518 V N 4.949 124.850 119.914 -0.021 0.000 2.334 518 V HA 0.452 4.598 4.120 0.043 0.000 0.281 518 V C -0.314 175.833 176.094 0.089 0.000 1.016 518 V CA -0.724 61.560 62.300 -0.025 0.000 0.832 518 V CB 1.633 33.285 31.823 -0.286 0.000 0.999 518 V HN 0.505 nan 8.190 nan 0.000 0.439 519 V N 6.280 126.322 119.914 0.214 0.000 2.455 519 V HA 0.266 4.411 4.120 0.043 0.000 0.273 519 V C 0.138 176.372 176.094 0.234 0.000 1.045 519 V CA -0.242 62.203 62.300 0.241 0.000 0.976 519 V CB 1.428 33.463 31.823 0.353 0.000 0.993 519 V HN 0.593 nan 8.190 nan 0.000 0.475 520 V N 7.190 127.244 119.914 0.234 0.000 2.357 520 V HA 0.452 4.597 4.120 0.043 0.000 0.284 520 V C -0.031 176.214 176.094 0.252 0.000 1.018 520 V CA -0.379 62.105 62.300 0.308 0.000 0.841 520 V CB 1.511 33.553 31.823 0.365 0.000 0.991 520 V HN 0.666 nan 8.190 nan 0.000 0.437 521 I N 6.396 127.105 120.570 0.231 0.000 2.331 521 I HA 0.447 4.643 4.170 0.043 0.000 0.292 521 I C -0.378 175.864 176.117 0.207 0.000 0.998 521 I CA -0.094 61.289 61.300 0.139 0.000 1.267 521 I CB 1.055 39.076 38.000 0.036 0.000 1.386 521 I HN 0.352 nan 8.210 nan 0.000 0.476 522 L N 7.922 129.232 121.223 0.146 0.000 2.354 522 L HA 0.473 4.838 4.340 0.043 0.000 0.269 522 L C -1.647 175.270 176.870 0.078 0.000 1.005 522 L CA -1.544 53.381 54.840 0.142 0.000 0.819 522 L CB 2.271 44.405 42.059 0.126 0.000 1.311 522 L HN 0.345 nan 8.230 nan 0.000 0.423 523 P HA 0.036 nan 4.420 nan 0.000 0.233 523 P C 0.580 177.889 177.300 0.015 0.000 1.167 523 P CA 0.871 63.995 63.100 0.040 0.000 0.770 523 P CB 0.838 32.567 31.700 0.048 0.000 0.837 524 G N -0.365 108.442 108.800 0.013 0.000 2.247 524 G HA2 -0.061 3.925 3.960 0.043 0.000 0.229 524 G HA3 -0.061 3.925 3.960 0.043 0.000 0.229 524 G C -1.389 173.498 174.900 -0.021 0.000 1.345 524 G CA -0.754 44.339 45.100 -0.012 0.000 1.100 524 G HN 0.155 nan 8.290 nan 0.000 0.473 525 K N 0.864 121.245 120.400 -0.031 0.000 2.466 525 K HA 0.530 4.875 4.320 0.043 0.000 0.278 525 K C -0.081 176.513 176.600 -0.009 0.000 1.048 525 K CA 1.350 57.616 56.287 -0.035 0.000 1.088 525 K CB 0.061 32.543 32.500 -0.031 0.000 0.884 525 K HN 1.011 nan 8.250 nan 0.000 0.478 526 T N 4.203 118.758 114.554 0.001 0.000 2.957 526 T HA 0.368 4.744 4.350 0.043 0.000 0.336 526 T C -2.303 172.411 174.700 0.024 0.000 1.462 526 T CA -1.355 60.754 62.100 0.013 0.000 1.073 526 T CB 1.103 69.981 68.868 0.018 0.000 1.319 526 T HN 0.379 nan 8.240 nan 0.000 0.485 527 P HA -0.018 nan 4.420 nan 0.000 0.221 527 P C 1.596 178.874 177.300 -0.036 0.000 1.145 527 P CA 0.535 63.632 63.100 -0.004 0.000 0.795 527 P CB 0.081 31.771 31.700 -0.018 0.000 0.775 528 V N -1.311 118.557 119.914 -0.076 0.000 2.490 528 V HA -0.275 3.870 4.120 0.043 0.000 0.250 528 V C 2.208 178.199 176.094 -0.172 0.000 1.061 528 V CA 1.586 63.759 62.300 -0.211 0.000 1.064 528 V CB -1.231 30.380 31.823 -0.354 0.000 0.670 528 V HN 0.108 nan 8.190 nan 0.000 0.461 529 Y N 1.444 121.657 120.300 -0.145 0.000 2.070 529 Y HA -0.314 4.258 4.550 0.038 0.000 0.280 529 Y C 2.459 178.315 175.900 -0.073 0.000 1.148 529 Y CA 2.136 60.183 58.100 -0.089 0.000 1.125 529 Y CB -0.548 37.886 38.460 -0.044 0.000 0.975 529 Y HN 0.164 nan 8.280 nan 0.000 0.492 530 A N -0.056 122.761 122.820 -0.005 0.000 1.917 530 A HA -0.304 4.041 4.320 0.043 0.000 0.219 530 A C 2.072 179.564 177.584 -0.152 0.000 1.182 530 A CA 2.198 54.188 52.037 -0.079 0.000 0.633 530 A CB -0.943 18.064 19.000 0.012 0.000 0.819 530 A HN 0.620 nan 8.150 nan 0.000 0.448 531 E N -0.212 119.894 120.200 -0.157 0.000 2.072 531 E HA -0.097 4.279 4.350 0.043 0.000 0.191 531 E C 1.801 178.264 176.600 -0.228 0.000 0.985 531 E CA 1.416 57.707 56.400 -0.182 0.000 0.801 531 E CB -0.454 29.127 29.700 -0.198 0.000 0.750 531 E HN 0.224 nan 8.360 nan 0.000 0.452 532 V N 1.069 120.815 119.914 -0.280 0.000 2.332 532 V HA -0.260 3.886 4.120 0.043 0.000 0.248 532 V C 2.225 178.275 176.094 -0.073 0.000 1.055 532 V CA 2.002 64.191 62.300 -0.185 0.000 1.038 532 V CB -0.450 31.297 31.823 -0.126 0.000 0.651 532 V HN 0.209 nan 8.190 nan 0.000 0.450 533 K N -0.256 120.010 120.400 -0.224 0.000 2.103 533 K HA -0.078 4.268 4.320 0.043 0.000 0.204 533 K C 2.154 178.700 176.600 -0.089 0.000 1.052 533 K CA 1.014 57.190 56.287 -0.184 0.000 0.945 533 K CB -0.525 31.783 32.500 -0.319 0.000 0.722 533 K HN 0.379 nan 8.250 nan 0.000 0.443 534 R N 0.963 121.405 120.500 -0.095 0.000 2.097 534 R HA -0.142 4.223 4.340 0.043 0.000 0.236 534 R C 2.141 178.427 176.300 -0.023 0.000 1.135 534 R CA 1.843 57.909 56.100 -0.056 0.000 0.934 534 R CB -0.385 29.875 30.300 -0.065 0.000 0.846 534 R HN -0.062 nan 8.270 nan 0.000 0.431 535 V N 0.155 120.057 119.914 -0.020 0.000 2.261 535 V HA -0.179 3.967 4.120 0.043 0.000 0.246 535 V C 2.442 178.611 176.094 0.124 0.000 1.047 535 V CA 2.178 64.505 62.300 0.045 0.000 1.015 535 V CB -1.009 30.818 31.823 0.008 0.000 0.642 535 V HN 0.717 nan 8.190 nan 0.000 0.446 536 G N -0.798 108.112 108.800 0.182 0.000 2.408 536 G HA2 -0.207 3.778 3.960 0.043 0.000 0.217 536 G HA3 -0.207 3.778 3.960 0.043 0.000 0.217 536 G C 1.203 176.130 174.900 0.045 0.000 1.150 536 G CA 0.995 46.178 45.100 0.138 0.000 0.776 536 G HN 0.515 nan 8.290 nan 0.000 0.542 537 D N -0.799 119.613 120.400 0.020 0.000 2.271 537 D HA 0.087 4.752 4.640 0.043 0.000 0.206 537 D C 2.290 178.591 176.300 0.002 0.000 0.967 537 D CA 0.924 54.924 54.000 0.000 0.000 0.867 537 D CB 0.287 41.078 40.800 -0.015 0.000 0.960 537 D HN 0.234 nan 8.370 nan 0.000 0.509 538 T N -0.940 113.617 114.554 0.006 0.000 2.987 538 T HA 0.124 4.500 4.350 0.043 0.000 0.248 538 T C 1.870 176.575 174.700 0.008 0.000 0.997 538 T CA 0.059 62.161 62.100 0.003 0.000 1.013 538 T CB 0.806 69.671 68.868 -0.004 0.000 1.077 538 T HN -0.118 nan 8.240 nan 0.000 0.483 539 V N 0.877 120.801 119.914 0.018 0.000 2.490 539 V HA 0.216 4.362 4.120 0.043 0.000 0.238 539 V C 1.668 177.779 176.094 0.028 0.000 1.056 539 V CA 0.735 63.048 62.300 0.021 0.000 1.075 539 V CB -0.140 31.697 31.823 0.023 0.000 0.746 539 V HN 0.229 nan 8.190 nan 0.000 0.479 540 L N 0.787 122.037 121.223 0.046 0.000 2.585 540 L HA 0.475 4.841 4.340 0.043 0.000 0.226 540 L C 1.482 178.364 176.870 0.020 0.000 1.113 540 L CA 0.907 55.772 54.840 0.043 0.000 0.876 540 L CB -0.921 41.186 42.059 0.080 0.000 1.072 540 L HN 0.531 nan 8.230 nan 0.000 0.468 541 G N 1.085 109.895 108.800 0.016 0.000 2.370 541 G HA2 -0.313 3.672 3.960 0.043 0.000 0.293 541 G HA3 -0.313 3.672 3.960 0.043 0.000 0.293 541 G C 0.028 174.919 174.900 -0.015 0.000 0.992 541 G CA 0.413 45.513 45.100 -0.000 0.000 1.247 541 G HN 0.267 nan 8.290 nan 0.000 0.505 542 M N 0.418 120.006 119.600 -0.020 0.000 2.326 542 M HA 0.629 5.135 4.480 0.043 0.000 0.306 542 M C 0.422 176.682 176.300 -0.067 0.000 1.054 542 M CA -0.606 54.656 55.300 -0.063 0.000 0.922 542 M CB 2.390 34.917 32.600 -0.121 0.000 1.632 542 M HN 0.572 nan 8.290 nan 0.000 0.436 543 A N 2.136 124.914 122.820 -0.069 0.000 2.488 543 A HA 0.562 4.908 4.320 0.043 0.000 0.249 543 A C 0.133 177.678 177.584 -0.066 0.000 1.083 543 A CA -0.079 51.927 52.037 -0.053 0.000 0.768 543 A CB -0.205 18.769 19.000 -0.044 0.000 1.017 543 A HN 0.804 nan 8.150 nan 0.000 0.496 544 T N 0.359 114.894 114.554 -0.032 0.000 2.893 544 T HA 0.617 4.993 4.350 0.043 0.000 0.293 544 T C -0.813 173.910 174.700 0.038 0.000 1.027 544 T CA -0.730 61.365 62.100 -0.008 0.000 0.988 544 T CB 1.733 70.616 68.868 0.025 0.000 1.043 544 T HN 0.618 nan 8.240 nan 0.000 0.461 545 Q N 1.601 121.444 119.800 0.072 0.000 2.320 545 Q HA 0.529 4.895 4.340 0.043 0.000 0.268 545 Q C -1.230 174.856 176.000 0.143 0.000 1.023 545 Q CA -0.471 55.391 55.803 0.098 0.000 0.744 545 Q CB 0.770 29.554 28.738 0.077 0.000 1.246 545 Q HN 0.989 nan 8.270 nan 0.000 0.462 546 C N 2.777 122.182 119.300 0.174 0.000 2.539 546 C HA 0.862 5.347 4.460 0.043 0.000 0.392 546 C C -0.188 174.892 174.990 0.151 0.000 1.269 546 C CA -0.504 58.634 59.018 0.201 0.000 2.250 546 C CB 0.326 28.248 27.740 0.303 0.000 2.584 546 C HN 0.678 nan 8.230 nan 0.000 0.589 547 V N 2.655 122.641 119.914 0.119 0.000 2.971 547 V HA 0.353 4.498 4.120 0.043 0.000 0.309 547 V C -0.635 175.473 176.094 0.023 0.000 1.130 547 V CA -0.721 61.617 62.300 0.063 0.000 0.964 547 V CB 1.687 33.531 31.823 0.035 0.000 1.029 547 V HN 0.856 nan 8.190 nan 0.000 0.427 548 Q N 2.963 122.762 119.800 -0.002 0.000 2.293 548 Q HA 0.318 4.683 4.340 0.043 0.000 0.251 548 Q C 1.276 177.239 176.000 -0.061 0.000 0.930 548 Q CA -0.384 55.408 55.803 -0.018 0.000 0.893 548 Q CB 1.701 30.428 28.738 -0.018 0.000 1.215 548 Q HN 0.910 nan 8.270 nan 0.000 0.425 549 M N 1.839 121.407 119.600 -0.054 0.000 2.267 549 M HA -0.194 4.312 4.480 0.043 0.000 0.263 549 M C 1.618 177.851 176.300 -0.112 0.000 1.063 549 M CA 1.773 57.019 55.300 -0.091 0.000 1.090 549 M CB -0.500 32.070 32.600 -0.050 0.000 1.392 549 M HN 0.451 nan 8.290 nan 0.000 0.422 550 K N 0.115 120.470 120.400 -0.074 0.000 2.209 550 K HA -0.094 4.251 4.320 0.043 0.000 0.204 550 K C 0.736 177.301 176.600 -0.058 0.000 1.048 550 K CA 1.575 57.822 56.287 -0.065 0.000 0.940 550 K CB -0.569 31.908 32.500 -0.038 0.000 0.729 550 K HN 0.463 nan 8.250 nan 0.000 0.451 551 N N 0.655 119.318 118.700 -0.062 0.000 2.280 551 N HA 0.032 4.798 4.740 0.043 0.000 0.192 551 N C 1.216 176.687 175.510 -0.065 0.000 1.109 551 N CA 0.274 53.308 53.050 -0.025 0.000 0.855 551 N CB 0.928 39.420 38.487 0.009 0.000 0.974 551 N HN 0.051 nan 8.380 nan 0.000 0.482 552 V N 0.718 120.507 119.914 -0.207 0.000 2.795 552 V HA -0.009 4.137 4.120 0.043 0.000 0.243 552 V C 2.097 178.130 176.094 -0.102 0.000 1.069 552 V CA 0.848 62.932 62.300 -0.361 0.000 1.089 552 V CB -0.060 31.437 31.823 -0.544 0.000 0.756 552 V HN 0.126 nan 8.190 nan 0.000 0.471 553 Q N 0.478 120.183 119.800 -0.158 0.000 2.079 553 Q HA -0.014 4.352 4.340 0.043 0.000 0.200 553 Q C 0.511 176.518 176.000 0.011 0.000 0.974 553 Q CA 1.103 56.761 55.803 -0.243 0.000 0.840 553 Q CB 0.132 28.665 28.738 -0.342 0.000 0.898 553 Q HN 0.518 nan 8.270 nan 0.000 0.430 554 R N 0.528 121.042 120.500 0.023 0.000 2.538 554 R HA 0.300 4.666 4.340 0.043 0.000 0.292 554 R C -0.934 175.418 176.300 0.086 0.000 1.008 554 R CA -0.308 55.835 56.100 0.072 0.000 0.896 554 R CB 1.860 32.188 30.300 0.046 0.000 1.187 554 R HN 0.032 nan 8.270 nan 0.000 0.440 555 T N -1.133 113.494 114.554 0.122 0.000 2.943 555 T HA 0.650 5.026 4.350 0.043 0.000 0.284 555 T C 0.323 175.075 174.700 0.087 0.000 1.015 555 T CA -0.661 61.520 62.100 0.135 0.000 1.042 555 T CB 1.870 70.854 68.868 0.194 0.000 1.055 555 T HN 0.613 nan 8.240 nan 0.000 0.500 556 T N -1.603 112.997 114.554 0.075 0.000 2.901 556 T HA 0.568 4.944 4.350 0.043 0.000 0.293 556 T C -2.410 172.315 174.700 0.043 0.000 1.084 556 T CA -1.953 60.177 62.100 0.050 0.000 1.008 556 T CB 1.510 70.400 68.868 0.037 0.000 1.170 556 T HN 0.254 nan 8.240 nan 0.000 0.509 557 P HA -0.085 nan 4.420 nan 0.000 0.216 557 P C 1.606 178.915 177.300 0.016 0.000 1.150 557 P CA 0.971 64.080 63.100 0.015 0.000 0.837 557 P CB 0.161 31.864 31.700 0.005 0.000 0.786 558 Q N -0.316 119.494 119.800 0.017 0.000 2.079 558 Q HA -0.137 4.229 4.340 0.043 0.000 0.200 558 Q C 1.883 177.899 176.000 0.028 0.000 0.974 558 Q CA 2.396 58.208 55.803 0.016 0.000 0.840 558 Q CB -0.521 28.224 28.738 0.012 0.000 0.898 558 Q HN 0.279 nan 8.270 nan 0.000 0.430 559 T N -1.168 113.411 114.554 0.041 0.000 2.857 559 T HA -0.067 4.309 4.350 0.043 0.000 0.266 559 T C 1.879 176.626 174.700 0.078 0.000 1.048 559 T CA 0.924 63.059 62.100 0.058 0.000 1.139 559 T CB -0.363 68.544 68.868 0.066 0.000 0.874 559 T HN 0.249 nan 8.240 nan 0.000 0.455 560 L N 1.413 122.681 121.223 0.074 0.000 2.046 560 L HA -0.061 4.305 4.340 0.043 0.000 0.208 560 L C 3.208 180.100 176.870 0.036 0.000 1.077 560 L CA 1.379 56.255 54.840 0.060 0.000 0.747 560 L CB -0.758 41.313 42.059 0.019 0.000 0.896 560 L HN 0.378 nan 8.230 nan 0.000 0.432 561 S N 0.297 116.012 115.700 0.026 0.000 2.359 561 S HA -0.201 4.294 4.470 0.043 0.000 0.224 561 S C 1.901 176.524 174.600 0.038 0.000 1.035 561 S CA 1.683 59.895 58.200 0.019 0.000 1.018 561 S CB -0.269 62.931 63.200 -0.001 0.000 0.876 561 S HN 0.430 nan 8.310 nan 0.000 0.448 562 N N 1.464 120.188 118.700 0.040 0.000 2.060 562 N HA -0.117 4.648 4.740 0.043 0.000 0.195 562 N C 1.643 177.190 175.510 0.063 0.000 1.028 562 N CA 1.478 54.556 53.050 0.048 0.000 0.861 562 N CB -0.906 37.608 38.487 0.045 0.000 1.029 562 N HN 0.404 nan 8.380 nan 0.000 0.428 563 L N 0.733 121.998 121.223 0.071 0.000 2.056 563 L HA -0.045 4.320 4.340 0.043 0.000 0.207 563 L C 2.178 179.084 176.870 0.061 0.000 1.078 563 L CA 1.408 56.296 54.840 0.080 0.000 0.749 563 L CB -0.765 41.364 42.059 0.117 0.000 0.901 563 L HN 0.156 nan 8.230 nan 0.000 0.433 564 C N -0.808 118.524 119.300 0.054 0.000 2.425 564 C HA -0.114 4.371 4.460 0.043 0.000 0.277 564 C C 2.733 177.798 174.990 0.125 0.000 1.280 564 C CA 0.669 59.724 59.018 0.062 0.000 1.744 564 C CB -1.036 26.748 27.740 0.073 0.000 1.989 564 C HN 0.549 nan 8.230 nan 0.000 0.491 565 L N 0.441 121.750 121.223 0.143 0.000 2.056 565 L HA -0.148 4.218 4.340 0.043 0.000 0.207 565 L C 2.646 179.585 176.870 0.116 0.000 1.078 565 L CA 1.510 56.461 54.840 0.185 0.000 0.749 565 L CB -0.544 41.595 42.059 0.134 0.000 0.901 565 L HN 0.344 nan 8.230 nan 0.000 0.433 566 K N 0.184 120.633 120.400 0.081 0.000 2.057 566 K HA -0.141 4.205 4.320 0.043 0.000 0.207 566 K C 2.067 178.691 176.600 0.040 0.000 1.049 566 K CA 1.332 57.656 56.287 0.062 0.000 0.931 566 K CB -0.191 32.348 32.500 0.065 0.000 0.714 566 K HN 0.260 nan 8.250 nan 0.000 0.440 567 I N 1.536 122.121 120.570 0.025 0.000 2.315 567 I HA -0.276 3.920 4.170 0.043 0.000 0.248 567 I C 2.418 178.508 176.117 -0.045 0.000 1.117 567 I CA 0.852 62.144 61.300 -0.015 0.000 1.404 567 I CB -0.338 37.635 38.000 -0.045 0.000 1.071 567 I HN 0.297 nan 8.210 nan 0.000 0.419 568 N N 0.994 119.666 118.700 -0.047 0.000 2.188 568 N HA -0.134 4.632 4.740 0.043 0.000 0.184 568 N C 1.914 177.385 175.510 -0.065 0.000 1.018 568 N CA 1.262 54.229 53.050 -0.139 0.000 0.858 568 N CB 0.194 38.498 38.487 -0.305 0.000 0.989 568 N HN 0.115 nan 8.380 nan 0.000 0.426 569 V N 1.701 121.616 119.914 0.002 0.000 2.407 569 V HA -0.167 3.979 4.120 0.043 0.000 0.248 569 V C 2.255 178.346 176.094 -0.004 0.000 1.055 569 V CA 1.468 63.787 62.300 0.031 0.000 1.049 569 V CB -0.313 31.539 31.823 0.050 0.000 0.662 569 V HN 0.307 nan 8.190 nan 0.000 0.455 570 K N -0.736 119.654 120.400 -0.017 0.000 2.155 570 K HA -0.036 4.310 4.320 0.043 0.000 0.203 570 K C 1.686 178.249 176.600 -0.060 0.000 1.052 570 K CA 0.920 57.191 56.287 -0.026 0.000 0.948 570 K CB -0.034 32.458 32.500 -0.013 0.000 0.728 570 K HN 0.242 nan 8.250 nan 0.000 0.448 571 L N -0.324 120.846 121.223 -0.089 0.000 2.638 571 L HA 0.187 4.553 4.340 0.043 0.000 0.232 571 L C 1.089 177.842 176.870 -0.196 0.000 1.099 571 L CA 0.345 55.113 54.840 -0.120 0.000 0.883 571 L CB 0.076 42.067 42.059 -0.112 0.000 1.136 571 L HN 0.009 nan 8.230 nan 0.000 0.492 572 G N 0.000 108.646 108.800 -0.257 0.000 5.446 572 G HA2 0.000 3.986 3.960 0.043 0.000 0.244 572 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 572 G CA 0.000 44.731 45.100 -0.615 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925