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_C 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 0.000 176.562 176.600 -0.063 0.000 0.988 440 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 440 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 441 Q N 0.470 120.208 119.800 -0.104 0.000 2.368 441 Q HA 0.246 4.585 4.340 -0.002 0.000 0.237 441 Q C -0.698 175.163 176.000 -0.233 0.000 0.987 441 Q CA -0.446 55.297 55.803 -0.101 0.000 0.896 441 Q CB 0.474 29.173 28.738 -0.065 0.000 1.241 441 Q HN 0.362 nan 8.270 nan 0.000 0.485 442 F N 2.278 122.085 119.950 -0.239 0.000 2.529 442 F HA -0.004 4.521 4.527 -0.003 0.000 0.365 442 F C 0.042 175.669 175.800 -0.288 0.000 1.102 442 F CA 0.101 57.961 58.000 -0.234 0.000 1.271 442 F CB 0.466 39.402 39.000 -0.107 0.000 1.120 442 F HN 0.422 nan 8.300 nan 0.000 0.579 443 H N 3.805 122.516 119.070 -0.598 0.000 2.517 443 H HA 0.223 4.778 4.556 -0.002 0.000 0.317 443 H C 0.392 175.461 175.328 -0.432 0.000 1.080 443 H CA -0.277 55.541 56.048 -0.383 0.000 1.301 443 H CB 0.965 30.541 29.762 -0.310 0.000 1.425 443 H HN 0.655 nan 8.280 nan 0.000 0.471 444 T N -1.112 113.456 114.554 0.023 0.000 2.847 444 T HA 0.422 4.770 4.350 -0.002 0.000 0.279 444 T C 1.320 176.036 174.700 0.027 0.000 0.984 444 T CA 0.004 62.158 62.100 0.091 0.000 0.988 444 T CB 1.288 70.236 68.868 0.134 0.000 1.040 444 T HN 0.755 nan 8.240 nan 0.000 0.528 445 G N 0.302 109.125 108.800 0.038 0.000 2.176 445 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.253 445 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.253 445 G C 0.128 175.021 174.900 -0.011 0.000 0.979 445 G CA 0.042 45.149 45.100 0.012 0.000 0.641 445 G HN 0.925 nan 8.290 nan 0.000 0.530 446 I N 1.378 121.931 120.570 -0.029 0.000 2.496 446 I HA 0.347 4.515 4.170 -0.002 0.000 0.285 446 I C 0.238 176.339 176.117 -0.026 0.000 1.080 446 I CA 0.200 61.472 61.300 -0.047 0.000 1.404 446 I CB 0.827 38.775 38.000 -0.086 0.000 1.403 446 I HN 0.134 nan 8.210 nan 0.000 0.539 447 E N 7.220 127.405 120.200 -0.025 0.000 2.218 447 E HA 0.452 4.800 4.350 -0.002 0.000 0.263 447 E C -0.983 175.605 176.600 -0.020 0.000 0.879 447 E CA -0.544 55.846 56.400 -0.016 0.000 0.762 447 E CB 2.445 32.145 29.700 -0.000 0.000 1.166 447 E HN 0.474 nan 8.360 nan 0.000 0.415 448 I N 4.184 124.729 120.570 -0.041 0.000 2.307 448 I HA 0.122 4.290 4.170 -0.002 0.000 0.287 448 I C 1.065 177.212 176.117 0.051 0.000 1.054 448 I CA -0.229 61.048 61.300 -0.037 0.000 1.218 448 I CB 0.452 38.358 38.000 -0.156 0.000 1.398 448 I HN 0.330 nan 8.210 nan 0.000 0.475 449 K N 4.119 124.582 120.400 0.105 0.000 2.244 449 K HA 0.230 4.548 4.320 -0.002 0.000 0.200 449 K C 0.244 176.974 176.600 0.217 0.000 1.052 449 K CA 0.757 57.133 56.287 0.147 0.000 0.980 449 K CB 0.672 33.221 32.500 0.082 0.000 0.838 449 K HN 0.305 nan 8.250 nan 0.000 0.481 450 V N 4.096 124.123 119.914 0.189 0.000 2.326 450 V HA 0.305 4.423 4.120 -0.002 0.000 0.281 450 V C -0.698 175.518 176.094 0.205 0.000 1.015 450 V CA -0.825 61.554 62.300 0.130 0.000 0.823 450 V CB 0.763 32.623 31.823 0.062 0.000 1.009 450 V HN 0.244 nan 8.190 nan 0.000 0.436 451 W N 3.601 124.852 121.300 -0.081 0.000 3.118 451 W HA 0.925 5.584 4.660 -0.000 0.000 0.328 451 W C -1.118 175.344 176.519 -0.095 0.000 1.239 451 W CA -1.346 55.949 57.345 -0.082 0.000 1.176 451 W CB 1.741 31.175 29.460 -0.043 0.000 1.433 451 W HN 0.606 nan 8.180 nan 0.000 0.562 452 A N 2.118 124.911 122.820 -0.046 0.000 2.423 452 A HA 0.868 5.186 4.320 -0.002 0.000 0.304 452 A C -1.578 176.034 177.584 0.047 0.000 1.104 452 A CA -1.004 50.935 52.037 -0.164 0.000 0.757 452 A CB 1.787 20.690 19.000 -0.162 0.000 1.313 452 A HN 0.585 nan 8.150 nan 0.000 0.423 453 I N 1.105 121.698 120.570 0.037 0.000 2.378 453 I HA 0.551 4.719 4.170 -0.002 0.000 0.291 453 I C 0.303 176.517 176.117 0.163 0.000 0.992 453 I CA -0.376 60.999 61.300 0.126 0.000 1.154 453 I CB 1.993 40.019 38.000 0.043 0.000 1.315 453 I HN 0.699 nan 8.210 nan 0.000 0.448 454 A N 5.637 128.569 122.820 0.185 0.000 2.323 454 A HA 0.414 4.732 4.320 -0.002 0.000 0.305 454 A C -0.747 176.840 177.584 0.004 0.000 1.275 454 A CA -0.374 51.750 52.037 0.146 0.000 0.804 454 A CB 0.878 20.119 19.000 0.402 0.000 1.152 454 A HN 0.811 nan 8.150 nan 0.000 0.487 455 C N 3.631 122.792 119.300 -0.231 0.000 2.225 455 C HA 0.601 5.060 4.460 -0.002 0.000 0.328 455 C C 0.439 175.320 174.990 -0.182 0.000 1.187 455 C CA -0.380 58.534 59.018 -0.174 0.000 1.665 455 C CB -1.780 25.741 27.740 -0.365 0.000 2.253 455 C HN 0.793 nan 8.230 nan 0.000 0.497 456 F N 3.636 123.646 119.950 0.100 0.000 2.727 456 F HA 0.312 4.837 4.527 -0.003 0.000 0.302 456 F C 1.608 177.469 175.800 0.101 0.000 1.097 456 F CA 0.240 58.303 58.000 0.105 0.000 1.330 456 F CB -0.239 38.808 39.000 0.078 0.000 1.084 456 F HN 0.708 nan 8.300 nan 0.000 0.578 457 A N 0.894 123.848 122.820 0.224 0.000 2.340 457 A HA 0.473 4.792 4.320 -0.002 0.000 0.268 457 A C -2.320 175.359 177.584 0.158 0.000 1.100 457 A CA -1.477 50.653 52.037 0.155 0.000 0.803 457 A CB -0.248 18.812 19.000 0.100 0.000 1.043 457 A HN -0.090 nan 8.150 nan 0.000 0.488 458 P HA 0.059 nan 4.420 nan 0.000 0.268 458 P C 0.507 177.772 177.300 -0.058 0.000 1.204 458 P CA -0.029 63.072 63.100 0.002 0.000 0.768 458 P CB 0.580 32.270 31.700 -0.016 0.000 0.842 459 Q N 4.152 123.768 119.800 -0.307 0.000 2.181 459 Q HA -0.245 4.094 4.340 -0.002 0.000 0.205 459 Q C 1.869 177.746 176.000 -0.204 0.000 0.980 459 Q CA 1.508 56.985 55.803 -0.543 0.000 0.862 459 Q CB -0.079 27.952 28.738 -1.178 0.000 0.905 459 Q HN 0.372 nan 8.270 nan 0.000 0.429 460 R N -0.609 119.801 120.500 -0.151 0.000 2.241 460 R HA -0.140 4.199 4.340 -0.002 0.000 0.224 460 R C 1.533 177.808 176.300 -0.041 0.000 1.101 460 R CA 1.635 57.690 56.100 -0.075 0.000 0.995 460 R CB -0.072 30.190 30.300 -0.063 0.000 0.870 460 R HN 0.385 nan 8.270 nan 0.000 0.463 461 Q N -0.540 119.230 119.800 -0.051 0.000 2.396 461 Q HA 0.126 4.465 4.340 -0.002 0.000 0.220 461 Q C 0.052 175.965 176.000 -0.146 0.000 0.900 461 Q CA 0.266 56.026 55.803 -0.071 0.000 0.925 461 Q CB 1.169 29.875 28.738 -0.054 0.000 1.065 461 Q HN 0.272 nan 8.270 nan 0.000 0.535 462 C N 2.839 122.104 119.300 -0.058 0.000 3.002 462 C HA 0.373 4.832 4.460 -0.002 0.000 0.248 462 C C 0.737 175.845 174.990 0.196 0.000 1.153 462 C CA -0.647 58.346 59.018 -0.042 0.000 1.502 462 C CB -0.837 26.923 27.740 0.033 0.000 1.805 462 C HN 0.449 nan 8.230 nan 0.000 0.450 463 T N -0.275 114.474 114.554 0.325 0.000 2.754 463 T HA 0.169 4.518 4.350 -0.002 0.000 0.286 463 T C 1.198 176.097 174.700 0.332 0.000 0.997 463 T CA 0.156 62.454 62.100 0.329 0.000 0.982 463 T CB 0.770 69.807 68.868 0.282 0.000 1.027 463 T HN 0.738 nan 8.240 nan 0.000 0.529 464 E N -0.472 119.880 120.200 0.254 0.000 2.110 464 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 464 E C 1.942 178.612 176.600 0.117 0.000 0.988 464 E CA 1.009 57.517 56.400 0.180 0.000 0.804 464 E CB -0.163 29.617 29.700 0.133 0.000 0.745 464 E HN 0.508 nan 8.360 nan 0.000 0.458 465 V N 0.335 120.291 119.914 0.070 0.000 2.515 465 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 465 V C 1.554 177.645 176.094 -0.004 0.000 1.058 465 V CA 2.175 64.476 62.300 0.001 0.000 1.064 465 V CB -0.413 31.369 31.823 -0.067 0.000 0.675 465 V HN 0.376 nan 8.190 nan 0.000 0.461 466 H N -0.282 118.841 119.070 0.088 0.000 2.321 466 H HA -0.104 4.450 4.556 -0.002 0.000 0.300 466 H C 2.160 177.573 175.328 0.142 0.000 1.087 466 H CA 2.342 58.450 56.048 0.100 0.000 1.319 466 H CB -0.165 29.644 29.762 0.078 0.000 1.379 466 H HN 0.353 nan 8.280 nan 0.000 0.501 467 L N 0.167 121.542 121.223 0.254 0.000 2.093 467 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 467 L C 2.244 179.279 176.870 0.275 0.000 1.085 467 L CA 1.263 56.244 54.840 0.235 0.000 0.755 467 L CB -0.252 41.876 42.059 0.115 0.000 0.904 467 L HN 0.197 nan 8.230 nan 0.000 0.435 468 K N -0.663 119.841 120.400 0.172 0.000 2.103 468 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 468 K C 2.458 179.138 176.600 0.132 0.000 1.052 468 K CA 1.309 57.674 56.287 0.131 0.000 0.945 468 K CB -0.079 32.463 32.500 0.071 0.000 0.722 468 K HN 0.069 nan 8.250 nan 0.000 0.443 469 S N 0.413 116.192 115.700 0.132 0.000 2.368 469 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 469 S C 1.767 176.460 174.600 0.155 0.000 1.030 469 S CA 1.065 59.332 58.200 0.112 0.000 0.999 469 S CB -0.315 62.938 63.200 0.089 0.000 0.844 469 S HN 0.377 nan 8.310 nan 0.000 0.459 470 F N 2.210 122.213 119.950 0.087 0.000 2.102 470 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 470 F C 2.280 178.137 175.800 0.095 0.000 1.105 470 F CA 2.158 60.213 58.000 0.091 0.000 1.239 470 F CB -1.122 37.944 39.000 0.109 0.000 0.991 470 F HN 0.161 nan 8.300 nan 0.000 0.474 471 T N 0.012 114.587 114.554 0.035 0.000 2.684 471 T HA -0.253 4.096 4.350 -0.002 0.000 0.267 471 T C 1.662 176.316 174.700 -0.076 0.000 1.036 471 T CA 1.735 63.819 62.100 -0.027 0.000 1.148 471 T CB -0.422 68.597 68.868 0.252 0.000 0.863 471 T HN 0.361 nan 8.240 nan 0.000 0.436 472 E N 1.033 121.225 120.200 -0.013 0.000 2.118 472 E HA -0.161 4.187 4.350 -0.002 0.000 0.195 472 E C 2.298 178.857 176.600 -0.068 0.000 0.992 472 E CA 1.267 57.656 56.400 -0.018 0.000 0.804 472 E CB -0.232 29.474 29.700 0.010 0.000 0.741 472 E HN 0.320 nan 8.360 nan 0.000 0.458 473 Q N -0.290 119.448 119.800 -0.104 0.000 2.119 473 Q HA -0.081 4.257 4.340 -0.002 0.000 0.201 473 Q C 2.233 178.123 176.000 -0.184 0.000 0.972 473 Q CA 0.902 56.636 55.803 -0.114 0.000 0.847 473 Q CB -0.502 28.190 28.738 -0.077 0.000 0.903 473 Q HN 0.334 nan 8.270 nan 0.000 0.433 474 L N 1.196 122.218 121.223 -0.335 0.000 2.046 474 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 474 L C 2.488 179.217 176.870 -0.235 0.000 1.077 474 L CA 1.714 56.337 54.840 -0.363 0.000 0.747 474 L CB -0.498 41.194 42.059 -0.612 0.000 0.896 474 L HN 0.092 nan 8.230 nan 0.000 0.432 475 R N -0.402 119.991 120.500 -0.178 0.000 2.083 475 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 475 R C 2.293 178.545 176.300 -0.081 0.000 1.137 475 R CA 1.912 57.949 56.100 -0.106 0.000 0.951 475 R CB -0.125 30.154 30.300 -0.036 0.000 0.851 475 R HN 0.366 nan 8.270 nan 0.000 0.434 476 K N 0.251 120.607 120.400 -0.073 0.000 2.001 476 K HA -0.121 4.197 4.320 -0.002 0.000 0.208 476 K C 2.168 178.735 176.600 -0.056 0.000 1.048 476 K CA 1.581 57.837 56.287 -0.053 0.000 0.932 476 K CB -0.246 32.228 32.500 -0.043 0.000 0.715 476 K HN 0.256 nan 8.250 nan 0.000 0.437 477 I N 1.270 121.798 120.570 -0.070 0.000 2.315 477 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 477 I C 2.265 178.349 176.117 -0.054 0.000 1.117 477 I CA 1.316 62.580 61.300 -0.060 0.000 1.404 477 I CB -0.047 37.917 38.000 -0.060 0.000 1.071 477 I HN 0.190 nan 8.210 nan 0.000 0.419 478 S N 0.634 116.293 115.700 -0.070 0.000 2.383 478 S HA -0.253 4.215 4.470 -0.002 0.000 0.227 478 S C 2.205 176.791 174.600 -0.023 0.000 1.026 478 S CA 1.057 59.228 58.200 -0.048 0.000 0.981 478 S CB -0.594 62.544 63.200 -0.103 0.000 0.818 478 S HN 0.500 nan 8.310 nan 0.000 0.472 479 R N 1.414 121.893 120.500 -0.036 0.000 2.073 479 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 479 R C 1.526 177.816 176.300 -0.016 0.000 1.134 479 R CA 1.999 58.088 56.100 -0.020 0.000 0.952 479 R CB -0.571 29.717 30.300 -0.022 0.000 0.850 479 R HN 0.340 nan 8.270 nan 0.000 0.433 480 D N 0.235 120.617 120.400 -0.030 0.000 2.149 480 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 480 D C 1.378 177.644 176.300 -0.057 0.000 0.990 480 D CA 1.571 55.547 54.000 -0.040 0.000 0.839 480 D CB -0.137 40.635 40.800 -0.047 0.000 0.948 480 D HN 0.425 nan 8.370 nan 0.000 0.460 481 A N -0.432 122.355 122.820 -0.055 0.000 2.238 481 A HA 0.417 4.736 4.320 -0.002 0.000 0.208 481 A C 1.648 179.227 177.584 -0.008 0.000 1.177 481 A CA 0.900 52.869 52.037 -0.114 0.000 0.804 481 A CB -0.281 18.657 19.000 -0.103 0.000 0.823 481 A HN 0.233 nan 8.150 nan 0.000 0.482 482 G N -0.309 108.524 108.800 0.055 0.000 2.176 482 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.252 482 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.252 482 G C 0.209 175.224 174.900 0.192 0.000 1.024 482 G CA 0.558 45.729 45.100 0.119 0.000 0.755 482 G HN 1.295 nan 8.290 nan 0.000 0.507 483 M N -1.700 117.994 119.600 0.158 0.000 3.287 483 M HA 0.405 4.883 4.480 -0.002 0.000 0.336 483 M C -2.884 173.418 176.300 0.005 0.000 1.573 483 M CA -1.911 53.442 55.300 0.088 0.000 0.609 483 M CB 1.491 34.157 32.600 0.109 0.000 1.421 483 M HN -0.061 nan 8.290 nan 0.000 0.476 484 P HA 0.151 nan 4.420 nan 0.000 0.263 484 P C -0.681 176.568 177.300 -0.085 0.000 1.195 484 P CA 0.611 63.688 63.100 -0.038 0.000 0.762 484 P CB 0.803 32.495 31.700 -0.013 0.000 0.799 485 I N 3.648 124.124 120.570 -0.155 0.000 2.321 485 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 485 I C 1.350 177.394 176.117 -0.121 0.000 0.998 485 I CA -0.806 60.322 61.300 -0.287 0.000 1.227 485 I CB 1.059 38.718 38.000 -0.569 0.000 1.368 485 I HN 0.387 nan 8.210 nan 0.000 0.466 486 Q N 4.911 124.744 119.800 0.055 0.000 2.432 486 Q HA 0.168 4.506 4.340 -0.002 0.000 0.264 486 Q C 1.076 177.278 176.000 0.335 0.000 1.035 486 Q CA 0.019 55.934 55.803 0.187 0.000 0.908 486 Q CB 0.948 29.807 28.738 0.202 0.000 1.280 486 Q HN 0.833 nan 8.270 nan 0.000 0.455 487 G N 1.273 110.196 108.800 0.206 0.000 2.471 487 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.219 487 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.219 487 G C 0.342 175.370 174.900 0.214 0.000 1.125 487 G CA 0.452 45.672 45.100 0.200 0.000 0.775 487 G HN 0.608 nan 8.290 nan 0.000 0.548 488 Q N 1.226 121.120 119.800 0.155 0.000 2.400 488 Q HA 0.372 4.711 4.340 -0.002 0.000 0.255 488 Q C -2.494 173.357 176.000 -0.249 0.000 1.008 488 Q CA -2.933 52.859 55.803 -0.018 0.000 0.841 488 Q CB 2.160 30.884 28.738 -0.022 0.000 1.220 488 Q HN 0.085 nan 8.270 nan 0.000 0.474 489 P HA 0.018 nan 4.420 nan 0.000 0.274 489 P C 0.481 177.418 177.300 -0.604 0.000 1.231 489 P CA -0.194 62.185 63.100 -1.202 0.000 0.790 489 P CB 1.031 31.858 31.700 -1.456 0.000 0.951 490 C N 0.731 119.694 119.300 -0.563 0.000 2.472 490 C HA 0.384 4.842 4.460 -0.002 0.000 0.278 490 C C 0.532 175.314 174.990 -0.348 0.000 1.447 490 C CA -0.344 58.421 59.018 -0.421 0.000 1.773 490 C CB -2.042 25.357 27.740 -0.568 0.000 1.793 490 C HN 0.558 nan 8.230 nan 0.000 0.544 491 F N -0.742 118.896 119.950 -0.520 0.000 2.669 491 F HA 0.493 5.019 4.527 -0.003 0.000 0.315 491 F C -1.483 174.141 175.800 -0.294 0.000 1.109 491 F CA -0.729 57.068 58.000 -0.338 0.000 1.028 491 F CB 0.748 39.523 39.000 -0.375 0.000 1.287 491 F HN 0.077 nan 8.300 nan 0.000 0.452 492 C N 7.240 126.161 119.300 -0.632 0.000 2.892 492 C HA 0.647 5.106 4.460 -0.002 0.000 0.360 492 C C -1.651 172.942 174.990 -0.661 0.000 1.054 492 C CA -0.361 58.375 59.018 -0.469 0.000 1.326 492 C CB 0.195 27.745 27.740 -0.316 0.000 1.806 492 C HN 0.939 nan 8.230 nan 0.000 0.490 493 K N 3.529 123.542 120.400 -0.645 0.000 2.482 493 K HA 0.531 4.850 4.320 -0.002 0.000 0.257 493 K C -1.656 174.712 176.600 -0.387 0.000 0.969 493 K CA -0.569 55.416 56.287 -0.503 0.000 0.842 493 K CB 2.209 34.386 32.500 -0.538 0.000 1.359 493 K HN 0.538 nan 8.250 nan 0.000 0.441 494 Y N 0.225 120.424 120.300 -0.168 0.000 2.352 494 Y HA 0.572 5.121 4.550 -0.002 0.000 0.326 494 Y C 0.249 176.021 175.900 -0.214 0.000 1.166 494 Y CA -0.248 57.745 58.100 -0.178 0.000 1.182 494 Y CB 1.903 40.293 38.460 -0.117 0.000 1.216 494 Y HN 0.668 nan 8.280 nan 0.000 0.474 495 A N 2.130 124.835 122.820 -0.192 0.000 2.569 495 A HA 0.711 5.029 4.320 -0.002 0.000 0.290 495 A C -1.652 175.921 177.584 -0.018 0.000 1.136 495 A CA -0.850 51.080 52.037 -0.179 0.000 0.710 495 A CB 2.220 21.001 19.000 -0.366 0.000 1.303 495 A HN 0.661 nan 8.150 nan 0.000 0.413 496 Q N 0.305 120.185 119.800 0.133 0.000 2.323 496 Q HA 0.535 4.874 4.340 -0.002 0.000 0.271 496 Q C -0.269 175.866 176.000 0.226 0.000 1.048 496 Q CA 0.146 56.070 55.803 0.201 0.000 0.792 496 Q CB 1.960 30.759 28.738 0.102 0.000 1.280 496 Q HN 2.644 nan 8.270 nan 0.000 0.441 497 G N 1.385 110.321 108.800 0.227 0.000 2.721 497 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.686 497 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.686 497 G C 0.398 175.328 174.900 0.049 0.000 1.236 497 G CA -0.218 44.947 45.100 0.109 0.000 0.786 497 G HN 0.982 nan 8.290 nan 0.000 0.616 498 A N 0.889 123.678 122.820 -0.052 0.000 1.978 498 A HA -0.032 4.286 4.320 -0.002 0.000 0.220 498 A C 2.194 179.720 177.584 -0.096 0.000 1.170 498 A CA 2.503 54.456 52.037 -0.140 0.000 0.636 498 A CB -0.408 18.522 19.000 -0.117 0.000 0.810 498 A HN 1.573 nan 8.150 nan 0.000 0.448 499 D N 0.305 120.687 120.400 -0.029 0.000 2.310 499 D HA -0.115 4.524 4.640 -0.002 0.000 0.212 499 D C 1.675 177.982 176.300 0.011 0.000 0.965 499 D CA 1.453 55.444 54.000 -0.015 0.000 0.879 499 D CB -0.721 40.080 40.800 0.001 0.000 0.921 499 D HN 0.526 nan 8.370 nan 0.000 0.510 500 S N -0.533 115.207 115.700 0.067 0.000 2.548 500 S HA 0.069 4.537 4.470 -0.002 0.000 0.215 500 S C 1.916 176.593 174.600 0.129 0.000 0.976 500 S CA 0.026 58.302 58.200 0.126 0.000 0.908 500 S CB -0.173 63.148 63.200 0.203 0.000 0.781 500 S HN 0.103 nan 8.310 nan 0.000 0.519 501 V N 2.324 122.230 119.914 -0.012 0.000 2.261 501 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 501 V C 2.828 178.717 176.094 -0.342 0.000 1.047 501 V CA 2.410 64.536 62.300 -0.290 0.000 1.015 501 V CB -0.781 30.686 31.823 -0.593 0.000 0.642 501 V HN 0.661 nan 8.190 nan 0.000 0.446 502 E N 0.108 120.193 120.200 -0.191 0.000 2.072 502 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 502 E C -0.188 176.426 176.600 0.023 0.000 0.985 502 E CA 1.315 57.663 56.400 -0.087 0.000 0.801 502 E CB -0.750 28.921 29.700 -0.049 0.000 0.750 502 E HN 0.485 nan 8.360 nan 0.000 0.452 503 P HA -0.183 nan 4.420 nan 0.000 0.215 503 P C 1.525 178.907 177.300 0.138 0.000 1.153 503 P CA 1.416 64.562 63.100 0.077 0.000 0.853 503 P CB -0.144 31.591 31.700 0.058 0.000 0.788 504 M N -2.166 117.530 119.600 0.160 0.000 2.099 504 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 504 M C 1.635 178.149 176.300 0.356 0.000 1.067 504 M CA 1.929 57.381 55.300 0.253 0.000 1.124 504 M CB -0.393 32.381 32.600 0.290 0.000 1.353 504 M HN -0.227 nan 8.290 nan 0.000 0.410 505 F N 0.821 120.820 119.950 0.081 0.000 2.171 505 F HA -0.098 4.428 4.527 -0.002 0.000 0.300 505 F C 2.514 178.322 175.800 0.014 0.000 1.090 505 F CA 1.215 59.234 58.000 0.032 0.000 1.293 505 F CB -1.146 37.878 39.000 0.040 0.000 1.013 505 F HN 0.194 nan 8.300 nan 0.000 0.486 506 R N -0.934 119.703 120.500 0.229 0.000 2.081 506 R HA -0.212 4.127 4.340 -0.002 0.000 0.235 506 R C 2.119 178.476 176.300 0.096 0.000 1.131 506 R CA 1.670 57.846 56.100 0.127 0.000 0.960 506 R CB -0.810 29.552 30.300 0.103 0.000 0.856 506 R HN 0.323 nan 8.270 nan 0.000 0.436 507 H N 0.931 120.026 119.070 0.041 0.000 2.319 507 H HA -0.094 4.460 4.556 -0.002 0.000 0.299 507 H C 1.915 177.220 175.328 -0.039 0.000 1.092 507 H CA 1.809 57.859 56.048 0.003 0.000 1.302 507 H CB -0.246 29.533 29.762 0.028 0.000 1.373 507 H HN 0.065 nan 8.280 nan 0.000 0.497 508 L N 0.095 121.231 121.223 -0.145 0.000 2.017 508 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 508 L C 2.742 179.554 176.870 -0.098 0.000 1.073 508 L CA 1.832 56.561 54.840 -0.185 0.000 0.745 508 L CB -0.454 41.458 42.059 -0.245 0.000 0.894 508 L HN 0.299 nan 8.230 nan 0.000 0.432 509 K N 0.092 120.445 120.400 -0.078 0.000 2.097 509 K HA -0.173 4.145 4.320 -0.002 0.000 0.206 509 K C 1.804 178.355 176.600 -0.081 0.000 1.049 509 K CA 1.535 57.788 56.287 -0.057 0.000 0.933 509 K CB 0.070 32.555 32.500 -0.024 0.000 0.717 509 K HN 0.282 nan 8.250 nan 0.000 0.442 510 N N -0.359 118.271 118.700 -0.118 0.000 2.354 510 N HA -0.054 4.684 4.740 -0.002 0.000 0.179 510 N C 1.259 176.634 175.510 -0.225 0.000 1.021 510 N CA 1.247 54.218 53.050 -0.132 0.000 0.887 510 N CB 0.016 38.447 38.487 -0.093 0.000 0.974 510 N HN 0.192 nan 8.380 nan 0.000 0.437 511 T N -0.946 113.372 114.554 -0.394 0.000 3.031 511 T HA 0.101 4.449 4.350 -0.002 0.000 0.254 511 T C -0.043 174.223 174.700 -0.724 0.000 1.060 511 T CA 0.524 62.231 62.100 -0.655 0.000 1.135 511 T CB 0.031 68.241 68.868 -1.096 0.000 0.896 511 T HN 0.155 nan 8.240 nan 0.000 0.472 512 Y N 1.820 122.021 120.300 -0.165 0.000 2.712 512 Y HA 0.646 5.195 4.550 -0.002 0.000 0.328 512 Y C 0.328 176.179 175.900 -0.082 0.000 0.995 512 Y CA -1.499 56.535 58.100 -0.110 0.000 1.283 512 Y CB 0.296 38.685 38.460 -0.118 0.000 1.092 512 Y HN 0.071 nan 8.280 nan 0.000 0.519 513 A N 1.623 124.458 122.820 0.026 0.000 2.511 513 A HA 0.431 4.749 4.320 -0.002 0.000 0.242 513 A C 1.441 179.049 177.584 0.039 0.000 1.069 513 A CA 0.840 52.886 52.037 0.014 0.000 0.763 513 A CB -0.519 18.478 19.000 -0.005 0.000 1.001 513 A HN 1.462 nan 8.150 nan 0.000 0.498 514 G N 0.640 109.454 108.800 0.024 0.000 2.179 514 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.260 514 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.260 514 G C 0.199 175.118 174.900 0.030 0.000 0.977 514 G CA 0.252 45.366 45.100 0.024 0.000 0.641 514 G HN 1.735 nan 8.290 nan 0.000 0.533 515 L N 0.717 121.960 121.223 0.034 0.000 2.601 515 L HA 0.353 4.691 4.340 -0.002 0.000 0.277 515 L C 1.361 178.236 176.870 0.008 0.000 1.219 515 L CA 1.411 56.262 54.840 0.018 0.000 0.915 515 L CB 0.535 42.593 42.059 -0.002 0.000 1.160 515 L HN 0.404 nan 8.230 nan 0.000 0.494 516 Q N 3.900 123.718 119.800 0.029 0.000 2.396 516 Q HA 0.329 4.667 4.340 -0.002 0.000 0.220 516 Q C -0.784 175.223 176.000 0.012 0.000 0.900 516 Q CA 0.043 55.857 55.803 0.019 0.000 0.925 516 Q CB 0.710 29.467 28.738 0.032 0.000 1.065 516 Q HN 0.582 nan 8.270 nan 0.000 0.535 517 L N -0.216 121.033 121.223 0.043 0.000 2.592 517 L HA 0.363 4.702 4.340 -0.002 0.000 0.258 517 L C -1.903 175.005 176.870 0.064 0.000 0.926 517 L CA -0.680 54.184 54.840 0.041 0.000 0.885 517 L CB 2.312 44.406 42.059 0.059 0.000 1.380 517 L HN -0.285 nan 8.230 nan 0.000 0.415 518 V N 4.926 124.828 119.914 -0.020 0.000 2.384 518 V HA 0.508 4.627 4.120 -0.002 0.000 0.287 518 V C -0.288 175.866 176.094 0.100 0.000 1.020 518 V CA -0.762 61.529 62.300 -0.014 0.000 0.850 518 V CB 1.658 33.312 31.823 -0.281 0.000 0.987 518 V HN 0.502 nan 8.190 nan 0.000 0.436 519 V N 6.225 126.281 119.914 0.238 0.000 2.432 519 V HA 0.316 4.435 4.120 -0.002 0.000 0.271 519 V C 0.048 176.297 176.094 0.258 0.000 1.046 519 V CA -0.266 62.194 62.300 0.267 0.000 0.945 519 V CB 1.537 33.599 31.823 0.398 0.000 0.992 519 V HN 0.627 nan 8.190 nan 0.000 0.471 520 V N 6.448 126.512 119.914 0.251 0.000 2.384 520 V HA 0.446 4.564 4.120 -0.002 0.000 0.287 520 V C -0.089 176.152 176.094 0.246 0.000 1.020 520 V CA -0.652 61.840 62.300 0.320 0.000 0.850 520 V CB 1.691 33.750 31.823 0.393 0.000 0.987 520 V HN 0.572 nan 8.190 nan 0.000 0.436 521 I N 6.049 126.751 120.570 0.220 0.000 2.325 521 I HA 0.380 4.548 4.170 -0.002 0.000 0.291 521 I C 0.009 176.245 176.117 0.197 0.000 1.019 521 I CA -0.353 61.020 61.300 0.122 0.000 1.302 521 I CB 0.944 38.956 38.000 0.020 0.000 1.401 521 I HN 0.394 nan 8.210 nan 0.000 0.485 522 L N 8.331 129.634 121.223 0.133 0.000 2.307 522 L HA 0.385 4.724 4.340 -0.002 0.000 0.282 522 L C -1.923 175.000 176.870 0.090 0.000 1.051 522 L CA -1.559 53.360 54.840 0.131 0.000 0.804 522 L CB 1.377 43.495 42.059 0.099 0.000 1.197 522 L HN 0.362 nan 8.230 nan 0.000 0.431 523 P HA 0.176 nan 4.420 nan 0.000 0.218 523 P C 0.523 177.845 177.300 0.037 0.000 1.793 523 P CA 0.193 63.333 63.100 0.068 0.000 0.941 523 P CB 0.393 32.147 31.700 0.090 0.000 1.919 524 G N 2.103 110.915 108.800 0.020 0.000 2.512 524 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.240 524 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.240 524 G C -1.035 173.864 174.900 -0.003 0.000 1.246 524 G CA -0.483 44.618 45.100 0.002 0.000 0.919 524 G HN 0.477 nan 8.290 nan 0.000 0.577 525 K N 0.972 121.367 120.400 -0.009 0.000 2.263 525 K HA 0.672 4.991 4.320 -0.002 0.000 0.282 525 K C 0.320 176.924 176.600 0.006 0.000 1.089 525 K CA 0.291 56.571 56.287 -0.011 0.000 0.907 525 K CB 1.061 33.549 32.500 -0.021 0.000 1.148 525 K HN 1.259 nan 8.250 nan 0.000 0.470 526 T N -1.456 113.109 114.554 0.018 0.000 2.787 526 T HA 0.464 4.813 4.350 -0.002 0.000 0.297 526 T C -2.010 172.704 174.700 0.024 0.000 1.221 526 T CA -1.595 60.516 62.100 0.018 0.000 1.006 526 T CB 1.107 69.986 68.868 0.017 0.000 1.328 526 T HN 0.178 nan 8.240 nan 0.000 0.509 527 P HA 0.133 nan 4.420 nan 0.000 0.234 527 P C 1.603 178.872 177.300 -0.052 0.000 1.167 527 P CA 0.133 63.227 63.100 -0.011 0.000 0.763 527 P CB -0.146 31.540 31.700 -0.024 0.000 0.835 528 V N -0.774 119.093 119.914 -0.078 0.000 2.332 528 V HA -0.299 3.819 4.120 -0.002 0.000 0.248 528 V C 2.199 178.196 176.094 -0.161 0.000 1.055 528 V CA 1.834 64.010 62.300 -0.207 0.000 1.038 528 V CB -1.239 30.422 31.823 -0.270 0.000 0.651 528 V HN 0.120 nan 8.190 nan 0.000 0.450 529 Y N 1.482 121.704 120.300 -0.130 0.000 2.097 529 Y HA -0.278 4.270 4.550 -0.003 0.000 0.282 529 Y C 2.410 178.268 175.900 -0.070 0.000 1.152 529 Y CA 1.823 59.875 58.100 -0.081 0.000 1.136 529 Y CB -0.729 37.708 38.460 -0.038 0.000 0.975 529 Y HN 0.143 nan 8.280 nan 0.000 0.498 530 A N -0.166 122.593 122.820 -0.101 0.000 1.940 530 A HA -0.236 4.082 4.320 -0.002 0.000 0.219 530 A C 2.117 179.574 177.584 -0.212 0.000 1.176 530 A CA 1.995 53.929 52.037 -0.171 0.000 0.631 530 A CB -0.849 18.135 19.000 -0.026 0.000 0.814 530 A HN 0.578 nan 8.150 nan 0.000 0.446 531 E N -0.199 119.885 120.200 -0.195 0.000 2.106 531 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 531 E C 1.774 178.224 176.600 -0.250 0.000 0.984 531 E CA 1.324 57.600 56.400 -0.206 0.000 0.806 531 E CB -0.352 29.216 29.700 -0.220 0.000 0.750 531 E HN 0.232 nan 8.360 nan 0.000 0.458 532 V N 1.092 120.828 119.914 -0.298 0.000 2.343 532 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 532 V C 2.232 178.276 176.094 -0.084 0.000 1.051 532 V CA 1.889 64.075 62.300 -0.191 0.000 1.036 532 V CB -0.440 31.314 31.823 -0.115 0.000 0.654 532 V HN 0.209 nan 8.190 nan 0.000 0.451 533 K N -0.139 120.111 120.400 -0.251 0.000 2.097 533 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 533 K C 2.206 178.746 176.600 -0.100 0.000 1.050 533 K CA 1.162 57.328 56.287 -0.201 0.000 0.938 533 K CB -0.455 31.835 32.500 -0.351 0.000 0.718 533 K HN 0.375 nan 8.250 nan 0.000 0.442 534 R N 0.869 121.303 120.500 -0.111 0.000 2.073 534 R HA -0.091 4.247 4.340 -0.002 0.000 0.234 534 R C 2.139 178.423 176.300 -0.027 0.000 1.134 534 R CA 1.330 57.391 56.100 -0.065 0.000 0.952 534 R CB -0.108 30.147 30.300 -0.075 0.000 0.850 534 R HN -0.073 nan 8.270 nan 0.000 0.433 535 V N 0.108 120.007 119.914 -0.024 0.000 2.358 535 V HA -0.111 4.008 4.120 -0.002 0.000 0.246 535 V C 2.385 178.562 176.094 0.138 0.000 1.047 535 V CA 1.982 64.305 62.300 0.038 0.000 1.035 535 V CB -0.767 31.042 31.823 -0.024 0.000 0.658 535 V HN 0.647 nan 8.190 nan 0.000 0.452 536 G N -0.277 108.636 108.800 0.188 0.000 2.414 536 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.215 536 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.215 536 G C 1.222 176.155 174.900 0.056 0.000 1.188 536 G CA 1.005 46.199 45.100 0.157 0.000 0.783 536 G HN 0.504 nan 8.290 nan 0.000 0.537 537 D N -0.510 119.906 120.400 0.027 0.000 2.183 537 D HA 0.046 4.684 4.640 -0.002 0.000 0.205 537 D C 2.485 178.788 176.300 0.006 0.000 0.962 537 D CA 1.145 55.149 54.000 0.006 0.000 0.849 537 D CB -0.020 40.775 40.800 -0.008 0.000 0.978 537 D HN 0.245 nan 8.370 nan 0.000 0.488 538 T N -0.396 114.162 114.554 0.006 0.000 3.071 538 T HA 0.080 4.429 4.350 -0.002 0.000 0.239 538 T C 2.124 176.830 174.700 0.009 0.000 0.997 538 T CA 0.115 62.216 62.100 0.003 0.000 1.134 538 T CB 0.332 69.197 68.868 -0.006 0.000 0.928 538 T HN -0.112 nan 8.240 nan 0.000 0.453 539 V N 1.339 121.264 119.914 0.018 0.000 2.379 539 V HA 0.168 4.286 4.120 -0.002 0.000 0.243 539 V C 1.991 178.103 176.094 0.031 0.000 1.035 539 V CA 1.370 63.683 62.300 0.022 0.000 1.035 539 V CB -0.315 31.523 31.823 0.024 0.000 0.673 539 V HN 0.355 nan 8.190 nan 0.000 0.457 540 L N -0.311 120.940 121.223 0.048 0.000 2.701 540 L HA 0.449 4.788 4.340 -0.002 0.000 0.238 540 L C 1.439 178.323 176.870 0.023 0.000 1.106 540 L CA 0.631 55.498 54.840 0.045 0.000 0.898 540 L CB 0.128 42.236 42.059 0.082 0.000 1.188 540 L HN 0.506 nan 8.230 nan 0.000 0.508 541 G N 1.807 110.618 108.800 0.018 0.000 2.338 541 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.296 541 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.296 541 G C -0.111 174.782 174.900 -0.011 0.000 1.040 541 G CA 0.277 45.378 45.100 0.002 0.000 1.004 541 G HN 0.266 nan 8.290 nan 0.000 0.509 542 M N 0.205 119.795 119.600 -0.017 0.000 2.311 542 M HA 0.648 5.127 4.480 -0.002 0.000 0.325 542 M C 0.483 176.744 176.300 -0.065 0.000 1.061 542 M CA -0.561 54.704 55.300 -0.058 0.000 0.957 542 M CB 2.291 34.820 32.600 -0.118 0.000 1.646 542 M HN 0.483 nan 8.290 nan 0.000 0.434 543 A N 2.334 125.118 122.820 -0.061 0.000 2.492 543 A HA 0.529 4.847 4.320 -0.002 0.000 0.254 543 A C 0.224 177.770 177.584 -0.064 0.000 1.091 543 A CA -0.084 51.925 52.037 -0.046 0.000 0.768 543 A CB -0.289 18.691 19.000 -0.034 0.000 1.028 543 A HN 0.829 nan 8.150 nan 0.000 0.498 544 T N 0.359 114.893 114.554 -0.033 0.000 2.906 544 T HA 0.651 5.000 4.350 -0.002 0.000 0.295 544 T C -0.814 173.915 174.700 0.049 0.000 1.061 544 T CA -0.756 61.338 62.100 -0.011 0.000 1.000 544 T CB 1.793 70.668 68.868 0.013 0.000 1.103 544 T HN 0.632 nan 8.240 nan 0.000 0.486 545 Q N 1.114 120.965 119.800 0.085 0.000 2.275 545 Q HA 0.545 4.884 4.340 -0.002 0.000 0.266 545 Q C -1.304 174.790 176.000 0.157 0.000 1.002 545 Q CA -0.483 55.387 55.803 0.111 0.000 0.761 545 Q CB 1.092 29.882 28.738 0.087 0.000 1.255 545 Q HN 1.015 nan 8.270 nan 0.000 0.446 546 C N 2.151 121.563 119.300 0.186 0.000 2.459 546 C HA 0.859 5.318 4.460 -0.002 0.000 0.374 546 C C -0.144 174.936 174.990 0.149 0.000 1.241 546 C CA -0.654 58.487 59.018 0.204 0.000 2.352 546 C CB 0.891 28.810 27.740 0.299 0.000 2.490 546 C HN 0.707 nan 8.230 nan 0.000 0.583 547 V N 3.311 123.295 119.914 0.116 0.000 2.808 547 V HA 0.377 4.496 4.120 -0.002 0.000 0.308 547 V C -1.037 175.069 176.094 0.020 0.000 1.099 547 V CA -0.357 61.980 62.300 0.062 0.000 0.920 547 V CB 2.010 33.863 31.823 0.051 0.000 1.014 547 V HN 0.886 nan 8.190 nan 0.000 0.425 548 Q N 4.394 124.196 119.800 0.003 0.000 2.332 548 Q HA 0.154 4.493 4.340 -0.002 0.000 0.263 548 Q C 1.033 177.009 176.000 -0.040 0.000 0.979 548 Q CA 0.167 55.962 55.803 -0.012 0.000 0.885 548 Q CB 1.340 30.068 28.738 -0.017 0.000 1.218 548 Q HN 0.964 nan 8.270 nan 0.000 0.405 549 M N 3.790 123.371 119.600 -0.032 0.000 2.143 549 M HA -0.294 4.184 4.480 -0.002 0.000 0.258 549 M C 1.732 177.993 176.300 -0.066 0.000 1.071 549 M CA 2.073 57.339 55.300 -0.055 0.000 1.088 549 M CB -0.065 32.519 32.600 -0.026 0.000 1.360 549 M HN 0.595 nan 8.290 nan 0.000 0.404 550 K N -0.778 119.599 120.400 -0.039 0.000 2.209 550 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 550 K C 0.739 177.332 176.600 -0.012 0.000 1.048 550 K CA 2.101 58.372 56.287 -0.026 0.000 0.940 550 K CB -0.686 31.806 32.500 -0.014 0.000 0.729 550 K HN 0.557 nan 8.250 nan 0.000 0.451 551 N N 0.270 118.961 118.700 -0.015 0.000 2.280 551 N HA 0.031 4.769 4.740 -0.002 0.000 0.192 551 N C 0.839 176.359 175.510 0.017 0.000 1.109 551 N CA -0.171 52.893 53.050 0.025 0.000 0.855 551 N CB 0.821 39.337 38.487 0.048 0.000 0.974 551 N HN -0.036 nan 8.380 nan 0.000 0.482 552 V N 0.497 120.350 119.914 -0.102 0.000 2.795 552 V HA -0.047 4.072 4.120 -0.002 0.000 0.243 552 V C 2.017 178.116 176.094 0.008 0.000 1.069 552 V CA 0.947 63.137 62.300 -0.182 0.000 1.089 552 V CB -0.162 31.407 31.823 -0.423 0.000 0.756 552 V HN 0.199 nan 8.190 nan 0.000 0.471 553 Q N 1.128 120.903 119.800 -0.041 0.000 2.096 553 Q HA -0.148 4.190 4.340 -0.002 0.000 0.204 553 Q C 0.929 176.994 176.000 0.109 0.000 0.982 553 Q CA 1.391 57.171 55.803 -0.039 0.000 0.850 553 Q CB 0.029 28.700 28.738 -0.110 0.000 0.901 553 Q HN 0.673 nan 8.270 nan 0.000 0.422 554 R N -0.078 120.473 120.500 0.085 0.000 2.575 554 R HA 0.362 4.700 4.340 -0.002 0.000 0.293 554 R C -0.902 175.468 176.300 0.116 0.000 0.983 554 R CA -0.538 55.627 56.100 0.107 0.000 0.887 554 R CB 1.139 31.485 30.300 0.077 0.000 1.184 554 R HN -0.113 nan 8.270 nan 0.000 0.445 555 T N -0.396 114.243 114.554 0.142 0.000 2.934 555 T HA 0.726 5.075 4.350 -0.002 0.000 0.283 555 T C 0.016 174.772 174.700 0.094 0.000 1.005 555 T CA -0.254 61.937 62.100 0.152 0.000 1.041 555 T CB 1.554 70.538 68.868 0.193 0.000 1.042 555 T HN 0.868 nan 8.240 nan 0.000 0.505 556 T N -1.244 113.359 114.554 0.081 0.000 2.903 556 T HA 0.553 4.901 4.350 -0.002 0.000 0.299 556 T C -2.420 172.304 174.700 0.040 0.000 1.093 556 T CA -1.903 60.227 62.100 0.051 0.000 1.002 556 T CB 1.562 70.454 68.868 0.041 0.000 1.127 556 T HN 0.264 nan 8.240 nan 0.000 0.488 557 P HA -0.094 nan 4.420 nan 0.000 0.216 557 P C 1.584 178.892 177.300 0.013 0.000 1.150 557 P CA 1.180 64.286 63.100 0.010 0.000 0.837 557 P CB 0.106 31.806 31.700 0.000 0.000 0.786 558 Q N -0.972 118.839 119.800 0.017 0.000 2.084 558 Q HA -0.132 4.206 4.340 -0.002 0.000 0.202 558 Q C 2.167 178.185 176.000 0.029 0.000 0.978 558 Q CA 2.256 58.070 55.803 0.018 0.000 0.844 558 Q CB -0.862 27.886 28.738 0.015 0.000 0.898 558 Q HN 0.392 nan 8.270 nan 0.000 0.426 559 T N -1.061 113.519 114.554 0.043 0.000 2.904 559 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 559 T C 1.869 176.615 174.700 0.077 0.000 1.059 559 T CA 0.519 62.656 62.100 0.061 0.000 1.137 559 T CB -0.259 68.653 68.868 0.074 0.000 0.879 559 T HN 0.111 nan 8.240 nan 0.000 0.467 560 L N 1.281 122.545 121.223 0.068 0.000 2.093 560 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 560 L C 3.193 180.078 176.870 0.025 0.000 1.085 560 L CA 1.259 56.127 54.840 0.047 0.000 0.755 560 L CB -0.673 41.385 42.059 -0.002 0.000 0.904 560 L HN 0.364 nan 8.230 nan 0.000 0.435 561 S N 0.286 115.998 115.700 0.020 0.000 2.356 561 S HA -0.191 4.277 4.470 -0.002 0.000 0.223 561 S C 1.881 176.501 174.600 0.034 0.000 1.032 561 S CA 1.653 59.864 58.200 0.017 0.000 1.005 561 S CB -0.243 62.962 63.200 0.007 0.000 0.867 561 S HN 0.445 nan 8.310 nan 0.000 0.449 562 N N 1.547 120.270 118.700 0.038 0.000 2.061 562 N HA -0.117 4.622 4.740 -0.002 0.000 0.193 562 N C 1.698 177.239 175.510 0.052 0.000 1.030 562 N CA 1.424 54.500 53.050 0.043 0.000 0.856 562 N CB -0.923 37.588 38.487 0.041 0.000 1.023 562 N HN 0.395 nan 8.380 nan 0.000 0.424 563 L N 1.206 122.465 121.223 0.061 0.000 1.994 563 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 563 L C 2.300 179.196 176.870 0.042 0.000 1.071 563 L CA 1.522 56.403 54.840 0.068 0.000 0.745 563 L CB -0.976 41.146 42.059 0.105 0.000 0.892 563 L HN 0.152 nan 8.230 nan 0.000 0.431 564 C N -0.639 118.680 119.300 0.030 0.000 2.413 564 C HA -0.167 4.291 4.460 -0.002 0.000 0.276 564 C C 2.786 177.817 174.990 0.068 0.000 1.248 564 C CA 0.983 60.020 59.018 0.033 0.000 1.742 564 C CB -1.142 26.624 27.740 0.044 0.000 2.017 564 C HN 0.588 nan 8.230 nan 0.000 0.481 565 L N 0.309 121.582 121.223 0.082 0.000 2.056 565 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 565 L C 2.613 179.515 176.870 0.054 0.000 1.078 565 L CA 1.548 56.444 54.840 0.093 0.000 0.749 565 L CB -0.503 41.607 42.059 0.086 0.000 0.901 565 L HN 0.361 nan 8.230 nan 0.000 0.433 566 K N 0.119 120.547 120.400 0.047 0.000 2.057 566 K HA -0.128 4.190 4.320 -0.002 0.000 0.207 566 K C 2.043 178.660 176.600 0.028 0.000 1.049 566 K CA 1.290 57.602 56.287 0.042 0.000 0.931 566 K CB -0.161 32.370 32.500 0.052 0.000 0.714 566 K HN 0.225 nan 8.250 nan 0.000 0.440 567 I N 1.542 122.122 120.570 0.016 0.000 2.286 567 I HA -0.295 3.873 4.170 -0.002 0.000 0.248 567 I C 2.417 178.517 176.117 -0.029 0.000 1.115 567 I CA 0.897 62.190 61.300 -0.011 0.000 1.392 567 I CB -0.346 37.631 38.000 -0.038 0.000 1.065 567 I HN 0.303 nan 8.210 nan 0.000 0.418 568 N N 1.031 119.711 118.700 -0.033 0.000 2.120 568 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 568 N C 1.942 177.458 175.510 0.009 0.000 1.024 568 N CA 1.376 54.373 53.050 -0.088 0.000 0.852 568 N CB 0.126 38.491 38.487 -0.203 0.000 1.003 568 N HN 0.123 nan 8.380 nan 0.000 0.424 569 V N 1.563 121.498 119.914 0.035 0.000 2.295 569 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 569 V C 2.367 178.478 176.094 0.030 0.000 1.049 569 V CA 1.655 64.002 62.300 0.077 0.000 1.024 569 V CB -0.385 31.470 31.823 0.053 0.000 0.648 569 V HN 0.317 nan 8.190 nan 0.000 0.447 570 K N -0.439 119.962 120.400 0.003 0.000 2.057 570 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 570 K C 1.879 178.450 176.600 -0.049 0.000 1.050 570 K CA 1.170 57.447 56.287 -0.016 0.000 0.935 570 K CB -0.110 32.386 32.500 -0.007 0.000 0.715 570 K HN 0.354 nan 8.250 nan 0.000 0.439 571 L N 0.026 121.211 121.223 -0.065 0.000 2.554 571 L HA 0.129 4.468 4.340 -0.002 0.000 0.225 571 L C 1.293 178.072 176.870 -0.151 0.000 1.104 571 L CA -0.258 54.528 54.840 -0.090 0.000 0.866 571 L CB -0.048 41.963 42.059 -0.080 0.000 1.047 571 L HN 0.125 nan 8.230 nan 0.000 0.468 572 G N 0.000 108.676 108.800 -0.207 0.000 5.446 572 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 572 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 572 G CA 0.000 44.803 45.100 -0.495 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925