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 3luh_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 0.000 176.569 176.600 -0.052 0.000 0.988 440 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 440 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 441 Q N 0.491 120.233 119.800 -0.097 0.000 2.327 441 Q HA 0.295 4.628 4.340 -0.011 0.000 0.254 441 Q C -0.619 175.205 176.000 -0.294 0.000 0.952 441 Q CA -0.424 55.306 55.803 -0.122 0.000 0.884 441 Q CB 0.488 29.174 28.738 -0.086 0.000 1.224 441 Q HN 0.460 nan 8.270 nan 0.000 0.422 442 F N 3.223 123.007 119.950 -0.278 0.000 2.538 442 F HA 0.011 4.531 4.527 -0.012 0.000 0.371 442 F C -0.051 175.566 175.800 -0.305 0.000 1.087 442 F CA -0.024 57.816 58.000 -0.268 0.000 1.250 442 F CB 0.455 39.382 39.000 -0.122 0.000 1.110 442 F HN 0.452 nan 8.300 nan 0.000 0.570 443 H N 3.940 122.619 119.070 -0.652 0.000 2.488 443 H HA 0.239 4.789 4.556 -0.011 0.000 0.322 443 H C 0.295 175.290 175.328 -0.556 0.000 1.078 443 H CA -0.356 55.430 56.048 -0.436 0.000 1.260 443 H CB 1.148 30.726 29.762 -0.307 0.000 1.425 443 H HN 0.669 nan 8.280 nan 0.000 0.471 444 T N -1.300 113.224 114.554 -0.051 0.000 2.881 444 T HA 0.443 4.787 4.350 -0.011 0.000 0.278 444 T C 1.259 175.956 174.700 -0.005 0.000 0.982 444 T CA -0.088 62.032 62.100 0.034 0.000 0.989 444 T CB 1.376 70.324 68.868 0.134 0.000 1.058 444 T HN 0.758 nan 8.240 nan 0.000 0.529 445 G N 0.494 109.304 108.800 0.016 0.000 2.157 445 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.248 445 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.248 445 G C 0.029 174.915 174.900 -0.023 0.000 0.979 445 G CA 0.009 45.109 45.100 -0.001 0.000 0.650 445 G HN 0.914 nan 8.290 nan 0.000 0.529 446 I N 1.227 121.770 120.570 -0.044 0.000 2.371 446 I HA 0.408 4.572 4.170 -0.011 0.000 0.290 446 I C 0.220 176.317 176.117 -0.032 0.000 1.028 446 I CA -0.059 61.209 61.300 -0.054 0.000 1.345 446 I CB 1.019 38.964 38.000 -0.092 0.000 1.407 446 I HN 0.118 nan 8.210 nan 0.000 0.501 447 E N 7.144 127.328 120.200 -0.026 0.000 2.216 447 E HA 0.445 4.788 4.350 -0.011 0.000 0.260 447 E C -0.986 175.603 176.600 -0.019 0.000 0.880 447 E CA -0.509 55.881 56.400 -0.017 0.000 0.765 447 E CB 2.201 31.901 29.700 0.001 0.000 1.174 447 E HN 0.468 nan 8.360 nan 0.000 0.417 448 I N 3.894 124.438 120.570 -0.043 0.000 2.287 448 I HA 0.126 4.289 4.170 -0.011 0.000 0.290 448 I C 0.901 177.052 176.117 0.056 0.000 1.069 448 I CA 0.017 61.295 61.300 -0.037 0.000 1.237 448 I CB 0.431 38.331 38.000 -0.167 0.000 1.418 448 I HN 0.409 nan 8.210 nan 0.000 0.481 449 K N 3.643 124.111 120.400 0.113 0.000 2.276 449 K HA 0.212 4.525 4.320 -0.011 0.000 0.198 449 K C 0.010 176.740 176.600 0.216 0.000 1.052 449 K CA 0.566 56.947 56.287 0.156 0.000 0.984 449 K CB 0.662 33.213 32.500 0.085 0.000 0.836 449 K HN 0.320 nan 8.250 nan 0.000 0.490 450 V N 3.306 123.335 119.914 0.191 0.000 2.326 450 V HA 0.347 4.461 4.120 -0.011 0.000 0.281 450 V C -0.937 175.279 176.094 0.203 0.000 1.015 450 V CA -0.845 61.531 62.300 0.128 0.000 0.823 450 V CB 0.606 32.468 31.823 0.065 0.000 1.009 450 V HN 0.279 nan 8.190 nan 0.000 0.436 451 W N 3.600 124.852 121.300 -0.080 0.000 3.137 451 W HA 0.917 5.566 4.660 -0.018 0.000 0.324 451 W C -1.152 175.312 176.519 -0.092 0.000 1.253 451 W CA -1.279 56.018 57.345 -0.080 0.000 1.183 451 W CB 1.690 31.123 29.460 -0.045 0.000 1.424 451 W HN 0.633 nan 8.180 nan 0.000 0.566 452 A N 2.296 125.111 122.820 -0.008 0.000 2.423 452 A HA 0.883 5.197 4.320 -0.011 0.000 0.304 452 A C -1.516 176.117 177.584 0.081 0.000 1.104 452 A CA -1.013 50.952 52.037 -0.121 0.000 0.757 452 A CB 1.761 20.678 19.000 -0.138 0.000 1.313 452 A HN 0.585 nan 8.150 nan 0.000 0.423 453 I N 1.073 121.682 120.570 0.065 0.000 2.378 453 I HA 0.549 4.713 4.170 -0.011 0.000 0.291 453 I C 0.280 176.509 176.117 0.186 0.000 0.992 453 I CA -0.380 61.008 61.300 0.148 0.000 1.154 453 I CB 1.990 40.019 38.000 0.049 0.000 1.315 453 I HN 0.695 nan 8.210 nan 0.000 0.448 454 A N 5.514 128.460 122.820 0.210 0.000 2.285 454 A HA 0.443 4.756 4.320 -0.011 0.000 0.310 454 A C -0.749 176.856 177.584 0.034 0.000 1.266 454 A CA -0.392 51.738 52.037 0.156 0.000 0.832 454 A CB 0.998 20.222 19.000 0.374 0.000 1.163 454 A HN 0.823 nan 8.150 nan 0.000 0.499 455 C N 3.903 123.094 119.300 -0.182 0.000 2.223 455 C HA 0.597 5.051 4.460 -0.011 0.000 0.324 455 C C 0.452 175.391 174.990 -0.085 0.000 1.196 455 C CA -0.475 58.478 59.018 -0.107 0.000 1.628 455 C CB -1.915 25.657 27.740 -0.280 0.000 2.229 455 C HN 0.805 nan 8.230 nan 0.000 0.486 456 F N 3.602 123.620 119.950 0.113 0.000 2.765 456 F HA 0.283 4.804 4.527 -0.010 0.000 0.302 456 F C 1.703 177.568 175.800 0.109 0.000 1.111 456 F CA 0.339 58.408 58.000 0.114 0.000 1.359 456 F CB -0.221 38.830 39.000 0.084 0.000 1.097 456 F HN 0.716 nan 8.300 nan 0.000 0.577 457 A N 0.926 123.891 122.820 0.241 0.000 2.371 457 A HA 0.432 4.745 4.320 -0.011 0.000 0.257 457 A C -2.315 175.374 177.584 0.174 0.000 1.089 457 A CA -1.427 50.711 52.037 0.169 0.000 0.794 457 A CB -0.266 18.804 19.000 0.117 0.000 1.029 457 A HN -0.091 nan 8.150 nan 0.000 0.488 458 P HA 0.087 nan 4.420 nan 0.000 0.271 458 P C 0.531 177.776 177.300 -0.091 0.000 1.216 458 P CA -0.126 62.968 63.100 -0.010 0.000 0.771 458 P CB 0.629 32.319 31.700 -0.017 0.000 0.864 459 Q N 3.711 123.273 119.800 -0.396 0.000 2.135 459 Q HA -0.253 4.080 4.340 -0.011 0.000 0.204 459 Q C 1.817 177.704 176.000 -0.188 0.000 0.981 459 Q CA 1.689 57.131 55.803 -0.601 0.000 0.856 459 Q CB -0.038 28.056 28.738 -1.075 0.000 0.902 459 Q HN 0.378 nan 8.270 nan 0.000 0.425 460 R N -0.723 119.696 120.500 -0.135 0.000 2.237 460 R HA -0.110 4.223 4.340 -0.011 0.000 0.219 460 R C 1.747 178.046 176.300 -0.002 0.000 1.080 460 R CA 1.443 57.512 56.100 -0.052 0.000 0.995 460 R CB -0.084 30.186 30.300 -0.049 0.000 0.875 460 R HN 0.350 nan 8.270 nan 0.000 0.462 461 Q N -0.187 119.608 119.800 -0.009 0.000 2.226 461 Q HA 0.094 4.428 4.340 -0.011 0.000 0.199 461 Q C 0.262 176.244 176.000 -0.030 0.000 0.945 461 Q CA 0.589 56.387 55.803 -0.009 0.000 0.861 461 Q CB 0.809 29.537 28.738 -0.018 0.000 0.953 461 Q HN 0.277 nan 8.270 nan 0.000 0.490 462 C N 3.029 122.350 119.300 0.034 0.000 2.492 462 C HA 0.387 4.841 4.460 -0.011 0.000 0.284 462 C C 0.840 176.007 174.990 0.294 0.000 1.082 462 C CA -0.698 58.357 59.018 0.062 0.000 1.555 462 C CB -1.023 26.756 27.740 0.065 0.000 1.798 462 C HN 0.466 nan 8.230 nan 0.000 0.413 463 T N 0.873 115.710 114.554 0.471 0.000 2.698 463 T HA 0.202 4.545 4.350 -0.011 0.000 0.295 463 T C 1.149 176.032 174.700 0.305 0.000 1.007 463 T CA 0.130 62.423 62.100 0.322 0.000 0.980 463 T CB 0.648 69.630 68.868 0.190 0.000 1.036 463 T HN 0.697 nan 8.240 nan 0.000 0.526 464 E N -0.499 119.831 120.200 0.216 0.000 2.110 464 E HA -0.093 4.250 4.350 -0.011 0.000 0.193 464 E C 2.082 178.739 176.600 0.095 0.000 0.988 464 E CA 0.920 57.415 56.400 0.158 0.000 0.804 464 E CB -0.253 29.512 29.700 0.110 0.000 0.745 464 E HN 0.458 nan 8.360 nan 0.000 0.458 465 V N 0.570 120.501 119.914 0.030 0.000 2.626 465 V HA -0.238 3.876 4.120 -0.011 0.000 0.252 465 V C 1.573 177.668 176.094 0.001 0.000 1.067 465 V CA 1.906 64.192 62.300 -0.023 0.000 1.081 465 V CB -0.317 31.446 31.823 -0.100 0.000 0.686 465 V HN 0.304 nan 8.190 nan 0.000 0.468 466 H N -0.622 118.503 119.070 0.091 0.000 2.357 466 H HA -0.064 4.505 4.556 0.022 0.000 0.301 466 H C 2.220 177.635 175.328 0.146 0.000 1.082 466 H CA 2.061 58.171 56.048 0.104 0.000 1.342 466 H CB -0.027 29.785 29.762 0.083 0.000 1.389 466 H HN 0.338 nan 8.280 nan 0.000 0.511 467 L N 0.424 121.804 121.223 0.262 0.000 2.046 467 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 467 L C 2.330 179.349 176.870 0.248 0.000 1.077 467 L CA 1.252 56.230 54.840 0.231 0.000 0.747 467 L CB -0.265 41.861 42.059 0.112 0.000 0.896 467 L HN 0.241 nan 8.230 nan 0.000 0.432 468 K N -0.646 119.848 120.400 0.157 0.000 2.097 468 K HA -0.144 4.170 4.320 -0.011 0.000 0.205 468 K C 2.402 179.077 176.600 0.124 0.000 1.050 468 K CA 1.459 57.816 56.287 0.117 0.000 0.938 468 K CB -0.088 32.450 32.500 0.064 0.000 0.718 468 K HN 0.171 nan 8.250 nan 0.000 0.442 469 S N 0.781 116.566 115.700 0.141 0.000 2.355 469 S HA -0.153 4.311 4.470 -0.011 0.000 0.222 469 S C 1.852 176.550 174.600 0.164 0.000 1.031 469 S CA 0.859 59.136 58.200 0.128 0.000 0.993 469 S CB -0.360 62.914 63.200 0.124 0.000 0.859 469 S HN 0.331 nan 8.310 nan 0.000 0.453 470 F N 2.449 122.457 119.950 0.097 0.000 2.091 470 F HA -0.115 4.399 4.527 -0.021 0.000 0.299 470 F C 2.328 178.186 175.800 0.097 0.000 1.103 470 F CA 2.335 60.392 58.000 0.095 0.000 1.228 470 F CB -1.162 37.903 39.000 0.108 0.000 0.984 470 F HN 0.200 nan 8.300 nan 0.000 0.477 471 T N -0.197 114.368 114.554 0.020 0.000 2.746 471 T HA -0.226 4.118 4.350 -0.011 0.000 0.267 471 T C 1.666 176.324 174.700 -0.069 0.000 1.039 471 T CA 1.620 63.700 62.100 -0.034 0.000 1.142 471 T CB -0.376 68.627 68.868 0.225 0.000 0.866 471 T HN 0.349 nan 8.240 nan 0.000 0.444 472 E N 1.306 121.501 120.200 -0.008 0.000 2.051 472 E HA -0.161 4.182 4.350 -0.011 0.000 0.192 472 E C 2.345 178.910 176.600 -0.058 0.000 0.991 472 E CA 1.364 57.757 56.400 -0.012 0.000 0.799 472 E CB -0.281 29.429 29.700 0.016 0.000 0.748 472 E HN 0.354 nan 8.360 nan 0.000 0.449 473 Q N -0.240 119.513 119.800 -0.078 0.000 2.124 473 Q HA -0.147 4.186 4.340 -0.011 0.000 0.202 473 Q C 2.317 178.222 176.000 -0.158 0.000 0.977 473 Q CA 1.268 57.018 55.803 -0.089 0.000 0.850 473 Q CB -0.453 28.254 28.738 -0.051 0.000 0.901 473 Q HN 0.348 nan 8.270 nan 0.000 0.429 474 L N 1.012 122.056 121.223 -0.299 0.000 2.093 474 L HA -0.111 4.223 4.340 -0.011 0.000 0.208 474 L C 2.518 179.254 176.870 -0.223 0.000 1.085 474 L CA 1.625 56.261 54.840 -0.340 0.000 0.755 474 L CB -0.470 41.227 42.059 -0.604 0.000 0.904 474 L HN 0.053 nan 8.230 nan 0.000 0.435 475 R N -0.253 120.146 120.500 -0.168 0.000 2.083 475 R HA -0.195 4.139 4.340 -0.011 0.000 0.237 475 R C 2.276 178.532 176.300 -0.073 0.000 1.137 475 R CA 1.941 57.983 56.100 -0.098 0.000 0.951 475 R CB -0.151 30.131 30.300 -0.029 0.000 0.851 475 R HN 0.385 nan 8.270 nan 0.000 0.434 476 K N 0.278 120.640 120.400 -0.063 0.000 2.026 476 K HA -0.143 4.170 4.320 -0.011 0.000 0.208 476 K C 2.202 178.774 176.600 -0.048 0.000 1.048 476 K CA 1.578 57.839 56.287 -0.044 0.000 0.929 476 K CB -0.279 32.201 32.500 -0.034 0.000 0.713 476 K HN 0.302 nan 8.250 nan 0.000 0.439 477 I N 1.461 121.995 120.570 -0.060 0.000 2.353 477 I HA -0.263 3.901 4.170 -0.011 0.000 0.248 477 I C 2.332 178.422 176.117 -0.045 0.000 1.119 477 I CA 1.300 62.569 61.300 -0.052 0.000 1.417 477 I CB -0.075 37.895 38.000 -0.051 0.000 1.078 477 I HN 0.168 nan 8.210 nan 0.000 0.421 478 S N 0.891 116.554 115.700 -0.061 0.000 2.382 478 S HA -0.266 4.197 4.470 -0.011 0.000 0.228 478 S C 2.215 176.807 174.600 -0.013 0.000 1.027 478 S CA 1.118 59.294 58.200 -0.040 0.000 0.991 478 S CB -0.674 62.468 63.200 -0.098 0.000 0.823 478 S HN 0.509 nan 8.310 nan 0.000 0.469 479 R N 1.600 122.083 120.500 -0.029 0.000 2.082 479 R HA -0.155 4.178 4.340 -0.011 0.000 0.234 479 R C 1.512 177.806 176.300 -0.009 0.000 1.136 479 R CA 2.175 58.267 56.100 -0.013 0.000 0.935 479 R CB -0.761 29.528 30.300 -0.018 0.000 0.842 479 R HN 0.350 nan 8.270 nan 0.000 0.430 480 D N 0.248 120.634 120.400 -0.023 0.000 2.182 480 D HA -0.145 4.489 4.640 -0.011 0.000 0.201 480 D C 1.497 177.767 176.300 -0.051 0.000 0.986 480 D CA 1.485 55.465 54.000 -0.034 0.000 0.847 480 D CB -0.164 40.612 40.800 -0.040 0.000 0.942 480 D HN 0.446 nan 8.370 nan 0.000 0.467 481 A N -0.441 122.352 122.820 -0.045 0.000 2.169 481 A HA 0.399 4.712 4.320 -0.011 0.000 0.212 481 A C 1.797 179.382 177.584 0.002 0.000 1.153 481 A CA 1.104 53.084 52.037 -0.094 0.000 0.756 481 A CB -0.119 18.852 19.000 -0.048 0.000 0.813 481 A HN 0.264 nan 8.150 nan 0.000 0.471 482 G N -0.781 108.067 108.800 0.081 0.000 2.132 482 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.228 482 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.228 482 G C 0.204 175.237 174.900 0.222 0.000 1.000 482 G CA 0.321 45.512 45.100 0.151 0.000 0.693 482 G HN 1.173 nan 8.290 nan 0.000 0.515 483 M N -1.068 118.639 119.600 0.179 0.000 2.952 483 M HA 0.420 4.893 4.480 -0.011 0.000 0.259 483 M C -2.872 173.430 176.300 0.003 0.000 1.306 483 M CA -2.011 53.334 55.300 0.076 0.000 0.626 483 M CB 1.530 34.165 32.600 0.058 0.000 1.423 483 M HN -0.059 nan 8.290 nan 0.000 0.459 484 P HA 0.123 nan 4.420 nan 0.000 0.262 484 P C -0.646 176.608 177.300 -0.078 0.000 1.199 484 P CA 0.624 63.705 63.100 -0.032 0.000 0.763 484 P CB 0.622 32.318 31.700 -0.007 0.000 0.790 485 I N 3.881 124.365 120.570 -0.145 0.000 2.315 485 I HA 0.130 4.294 4.170 -0.011 0.000 0.291 485 I C 1.435 177.490 176.117 -0.103 0.000 1.006 485 I CA -0.723 60.419 61.300 -0.264 0.000 1.265 485 I CB 0.880 38.554 38.000 -0.543 0.000 1.387 485 I HN 0.394 nan 8.210 nan 0.000 0.475 486 Q N 5.047 124.884 119.800 0.061 0.000 2.432 486 Q HA 0.153 4.486 4.340 -0.011 0.000 0.264 486 Q C 1.034 177.240 176.000 0.343 0.000 1.035 486 Q CA 0.066 55.983 55.803 0.189 0.000 0.908 486 Q CB 1.060 29.922 28.738 0.206 0.000 1.280 486 Q HN 0.833 nan 8.270 nan 0.000 0.455 487 G N 1.385 110.313 108.800 0.213 0.000 2.484 487 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.218 487 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.218 487 G C 0.312 175.340 174.900 0.214 0.000 1.130 487 G CA 0.369 45.592 45.100 0.205 0.000 0.784 487 G HN 0.623 nan 8.290 nan 0.000 0.543 488 Q N 1.257 121.141 119.800 0.141 0.000 2.400 488 Q HA 0.426 4.759 4.340 -0.011 0.000 0.255 488 Q C -2.589 173.265 176.000 -0.243 0.000 1.008 488 Q CA -2.683 53.104 55.803 -0.027 0.000 0.841 488 Q CB 2.047 30.769 28.738 -0.026 0.000 1.220 488 Q HN 0.037 nan 8.270 nan 0.000 0.474 489 P HA 0.027 nan 4.420 nan 0.000 0.272 489 P C 0.473 177.419 177.300 -0.590 0.000 1.223 489 P CA -0.331 62.081 63.100 -1.147 0.000 0.784 489 P CB 0.703 31.594 31.700 -1.349 0.000 0.923 490 C N 0.722 119.690 119.300 -0.555 0.000 2.449 490 C HA 0.336 4.790 4.460 -0.011 0.000 0.283 490 C C 0.446 175.212 174.990 -0.373 0.000 1.453 490 C CA -0.244 58.522 59.018 -0.420 0.000 1.779 490 C CB -2.074 25.336 27.740 -0.550 0.000 1.779 490 C HN 0.528 nan 8.230 nan 0.000 0.546 491 F N -0.790 118.838 119.950 -0.537 0.000 2.669 491 F HA 0.491 5.014 4.527 -0.008 0.000 0.315 491 F C -1.448 174.165 175.800 -0.310 0.000 1.109 491 F CA -0.768 57.013 58.000 -0.366 0.000 1.028 491 F CB 0.660 39.403 39.000 -0.428 0.000 1.287 491 F HN 0.092 nan 8.300 nan 0.000 0.452 492 C N 7.388 126.272 119.300 -0.692 0.000 2.789 492 C HA 0.673 5.126 4.460 -0.011 0.000 0.367 492 C C -1.765 172.806 174.990 -0.699 0.000 1.062 492 C CA -0.379 58.324 59.018 -0.525 0.000 1.297 492 C CB 0.389 27.923 27.740 -0.343 0.000 1.794 492 C HN 0.878 nan 8.230 nan 0.000 0.474 493 K N 4.197 124.212 120.400 -0.641 0.000 2.477 493 K HA 0.444 4.757 4.320 -0.011 0.000 0.255 493 K C -1.563 174.806 176.600 -0.385 0.000 0.952 493 K CA -0.558 55.432 56.287 -0.495 0.000 0.826 493 K CB 2.167 34.381 32.500 -0.477 0.000 1.331 493 K HN 0.578 nan 8.250 nan 0.000 0.437 494 Y N 0.475 120.677 120.300 -0.163 0.000 2.304 494 Y HA 0.452 4.992 4.550 -0.017 0.000 0.327 494 Y C 0.508 176.280 175.900 -0.214 0.000 1.209 494 Y CA 0.001 58.000 58.100 -0.169 0.000 1.299 494 Y CB 1.430 39.825 38.460 -0.107 0.000 1.249 494 Y HN 0.678 nan 8.280 nan 0.000 0.519 495 A N 2.200 124.904 122.820 -0.194 0.000 2.594 495 A HA 0.735 5.049 4.320 -0.011 0.000 0.291 495 A C -1.507 176.036 177.584 -0.069 0.000 1.105 495 A CA -1.038 50.870 52.037 -0.215 0.000 0.694 495 A CB 1.728 20.469 19.000 -0.433 0.000 1.291 495 A HN 0.708 nan 8.150 nan 0.000 0.410 496 Q N 0.109 119.965 119.800 0.093 0.000 2.356 496 Q HA 0.581 4.914 4.340 -0.011 0.000 0.270 496 Q C -0.068 176.076 176.000 0.240 0.000 1.058 496 Q CA -0.214 55.701 55.803 0.187 0.000 0.802 496 Q CB 2.237 31.033 28.738 0.097 0.000 1.303 496 Q HN 2.238 nan 8.270 nan 0.000 0.444 497 G N 0.656 109.606 108.800 0.250 0.000 2.722 497 G HA2 -0.115 3.838 3.960 -0.011 0.000 0.686 497 G HA3 -0.115 3.838 3.960 -0.011 0.000 0.686 497 G C 0.486 175.434 174.900 0.080 0.000 1.282 497 G CA -0.332 44.846 45.100 0.129 0.000 0.817 497 G HN 0.757 nan 8.290 nan 0.000 0.605 498 A N 0.533 123.332 122.820 -0.035 0.000 2.024 498 A HA 0.004 4.318 4.320 -0.011 0.000 0.220 498 A C 1.993 179.528 177.584 -0.081 0.000 1.164 498 A CA 2.487 54.447 52.037 -0.127 0.000 0.643 498 A CB -0.289 18.643 19.000 -0.114 0.000 0.806 498 A HN 0.770 nan 8.150 nan 0.000 0.451 499 D N -0.413 119.976 120.400 -0.018 0.000 2.310 499 D HA -0.020 4.613 4.640 -0.011 0.000 0.212 499 D C 1.829 178.140 176.300 0.019 0.000 0.965 499 D CA 1.121 55.117 54.000 -0.007 0.000 0.879 499 D CB -0.082 40.722 40.800 0.007 0.000 0.921 499 D HN 0.369 nan 8.370 nan 0.000 0.510 500 S N -0.667 115.083 115.700 0.084 0.000 2.527 500 S HA -0.002 4.461 4.470 -0.011 0.000 0.222 500 S C 2.122 176.797 174.600 0.124 0.000 0.985 500 S CA -0.093 58.188 58.200 0.135 0.000 0.921 500 S CB 0.403 63.737 63.200 0.222 0.000 0.772 500 S HN 0.091 nan 8.310 nan 0.000 0.529 501 V N 1.815 121.733 119.914 0.007 0.000 2.261 501 V HA -0.185 3.929 4.120 -0.011 0.000 0.246 501 V C 2.457 178.325 176.094 -0.377 0.000 1.047 501 V CA 1.918 64.051 62.300 -0.279 0.000 1.015 501 V CB -0.464 31.026 31.823 -0.555 0.000 0.642 501 V HN 0.507 nan 8.190 nan 0.000 0.446 502 E N 0.058 120.135 120.200 -0.204 0.000 2.047 502 E HA -0.179 4.164 4.350 -0.011 0.000 0.191 502 E C -0.181 176.425 176.600 0.011 0.000 0.987 502 E CA 1.459 57.797 56.400 -0.102 0.000 0.799 502 E CB -0.737 28.929 29.700 -0.056 0.000 0.752 502 E HN 0.489 nan 8.360 nan 0.000 0.449 503 P HA -0.183 nan 4.420 nan 0.000 0.215 503 P C 1.555 178.935 177.300 0.133 0.000 1.153 503 P CA 1.394 64.537 63.100 0.072 0.000 0.853 503 P CB -0.161 31.572 31.700 0.055 0.000 0.788 504 M N -1.939 117.749 119.600 0.146 0.000 2.067 504 M HA -0.166 4.308 4.480 -0.011 0.000 0.260 504 M C 1.637 178.156 176.300 0.365 0.000 1.069 504 M CA 2.060 57.505 55.300 0.242 0.000 1.117 504 M CB -0.458 32.307 32.600 0.275 0.000 1.334 504 M HN -0.226 nan 8.290 nan 0.000 0.407 505 F N 0.788 120.777 119.950 0.065 0.000 2.186 505 F HA -0.080 4.440 4.527 -0.012 0.000 0.299 505 F C 2.496 178.301 175.800 0.008 0.000 1.090 505 F CA 1.159 59.173 58.000 0.022 0.000 1.307 505 F CB -1.183 37.835 39.000 0.030 0.000 1.019 505 F HN 0.207 nan 8.300 nan 0.000 0.489 506 R N -0.755 119.881 120.500 0.226 0.000 2.073 506 R HA -0.216 4.117 4.340 -0.011 0.000 0.234 506 R C 2.099 178.451 176.300 0.086 0.000 1.134 506 R CA 1.768 57.941 56.100 0.122 0.000 0.952 506 R CB -1.008 29.351 30.300 0.098 0.000 0.850 506 R HN 0.337 nan 8.270 nan 0.000 0.433 507 H N 1.095 120.189 119.070 0.040 0.000 2.319 507 H HA -0.103 4.447 4.556 -0.012 0.000 0.297 507 H C 1.976 177.281 175.328 -0.039 0.000 1.097 507 H CA 1.860 57.910 56.048 0.003 0.000 1.285 507 H CB -0.268 29.508 29.762 0.024 0.000 1.368 507 H HN 0.063 nan 8.280 nan 0.000 0.495 508 L N 0.058 121.211 121.223 -0.116 0.000 2.042 508 L HA -0.191 4.142 4.340 -0.011 0.000 0.210 508 L C 2.723 179.528 176.870 -0.109 0.000 1.076 508 L CA 1.955 56.699 54.840 -0.159 0.000 0.749 508 L CB -0.469 41.468 42.059 -0.204 0.000 0.893 508 L HN 0.318 nan 8.230 nan 0.000 0.432 509 K N 0.202 120.553 120.400 -0.082 0.000 2.097 509 K HA -0.163 4.150 4.320 -0.011 0.000 0.206 509 K C 1.670 178.210 176.600 -0.100 0.000 1.049 509 K CA 1.522 57.771 56.287 -0.064 0.000 0.933 509 K CB 0.055 32.539 32.500 -0.027 0.000 0.717 509 K HN 0.231 nan 8.250 nan 0.000 0.442 510 N N -0.479 118.135 118.700 -0.143 0.000 2.515 510 N HA -0.027 4.707 4.740 -0.011 0.000 0.185 510 N C 0.556 175.914 175.510 -0.254 0.000 1.109 510 N CA 0.951 53.907 53.050 -0.156 0.000 0.903 510 N CB 0.548 38.968 38.487 -0.112 0.000 0.969 510 N HN 0.235 nan 8.380 nan 0.000 0.450 511 T N -1.555 112.761 114.554 -0.397 0.000 3.019 511 T HA 0.166 4.510 4.350 -0.011 0.000 0.247 511 T C -0.327 173.938 174.700 -0.726 0.000 0.992 511 T CA 0.183 61.889 62.100 -0.657 0.000 1.036 511 T CB 0.320 68.532 68.868 -1.093 0.000 1.063 511 T HN 0.021 nan 8.240 nan 0.000 0.476 512 Y N 2.203 122.409 120.300 -0.158 0.000 2.575 512 Y HA 0.709 5.253 4.550 -0.009 0.000 0.326 512 Y C 0.357 176.211 175.900 -0.078 0.000 0.979 512 Y CA -1.778 56.261 58.100 -0.102 0.000 1.286 512 Y CB 0.267 38.663 38.460 -0.108 0.000 1.093 512 Y HN 0.135 nan 8.280 nan 0.000 0.501 513 A N 1.646 124.486 122.820 0.032 0.000 2.498 513 A HA 0.451 4.764 4.320 -0.011 0.000 0.239 513 A C 1.449 179.059 177.584 0.043 0.000 1.068 513 A CA 0.693 52.741 52.037 0.018 0.000 0.766 513 A CB -0.479 18.521 19.000 -0.000 0.000 1.003 513 A HN 1.514 nan 8.150 nan 0.000 0.497 514 G N 0.124 108.939 108.800 0.025 0.000 2.162 514 G HA2 -0.137 3.816 3.960 -0.011 0.000 0.260 514 G HA3 -0.137 3.816 3.960 -0.011 0.000 0.260 514 G C 0.195 175.114 174.900 0.032 0.000 0.976 514 G CA 0.316 45.432 45.100 0.026 0.000 0.655 514 G HN 1.666 nan 8.290 nan 0.000 0.533 515 L N 0.655 121.898 121.223 0.034 0.000 2.601 515 L HA 0.337 4.670 4.340 -0.011 0.000 0.277 515 L C 1.386 178.263 176.870 0.012 0.000 1.219 515 L CA 1.394 56.248 54.840 0.022 0.000 0.915 515 L CB 0.529 42.589 42.059 0.003 0.000 1.160 515 L HN 0.425 nan 8.230 nan 0.000 0.494 516 Q N 4.128 123.948 119.800 0.034 0.000 2.392 516 Q HA 0.326 4.659 4.340 -0.011 0.000 0.219 516 Q C -0.725 175.284 176.000 0.015 0.000 0.895 516 Q CA -0.006 55.810 55.803 0.021 0.000 0.929 516 Q CB 0.721 29.477 28.738 0.030 0.000 1.077 516 Q HN 0.559 nan 8.270 nan 0.000 0.532 517 L N -0.152 121.100 121.223 0.049 0.000 2.592 517 L HA 0.390 4.724 4.340 -0.011 0.000 0.258 517 L C -1.915 174.997 176.870 0.070 0.000 0.926 517 L CA -0.761 54.106 54.840 0.045 0.000 0.885 517 L CB 2.403 44.493 42.059 0.051 0.000 1.380 517 L HN -0.267 nan 8.230 nan 0.000 0.415 518 V N 4.841 124.746 119.914 -0.015 0.000 2.384 518 V HA 0.532 4.646 4.120 -0.011 0.000 0.287 518 V C -0.311 175.842 176.094 0.099 0.000 1.020 518 V CA -0.767 61.524 62.300 -0.014 0.000 0.850 518 V CB 1.647 33.289 31.823 -0.301 0.000 0.987 518 V HN 0.507 nan 8.190 nan 0.000 0.436 519 V N 6.076 126.132 119.914 0.235 0.000 2.432 519 V HA 0.388 4.502 4.120 -0.011 0.000 0.275 519 V C -0.030 176.221 176.094 0.262 0.000 1.043 519 V CA -0.268 62.190 62.300 0.264 0.000 0.925 519 V CB 1.733 33.792 31.823 0.393 0.000 0.985 519 V HN 0.640 nan 8.190 nan 0.000 0.466 520 V N 6.973 127.034 119.914 0.246 0.000 2.409 520 V HA 0.496 4.609 4.120 -0.011 0.000 0.291 520 V C -0.164 176.072 176.094 0.237 0.000 1.020 520 V CA -0.486 61.998 62.300 0.307 0.000 0.848 520 V CB 1.744 33.777 31.823 0.350 0.000 0.990 520 V HN 0.657 nan 8.190 nan 0.000 0.430 521 I N 5.984 126.692 120.570 0.229 0.000 2.321 521 I HA 0.434 4.598 4.170 -0.011 0.000 0.291 521 I C -0.472 175.758 176.117 0.189 0.000 0.998 521 I CA -0.223 61.151 61.300 0.123 0.000 1.227 521 I CB 1.200 39.215 38.000 0.025 0.000 1.368 521 I HN 0.366 nan 8.210 nan 0.000 0.466 522 L N 8.263 129.562 121.223 0.127 0.000 2.317 522 L HA 0.507 4.840 4.340 -0.011 0.000 0.281 522 L C -2.299 174.618 176.870 0.078 0.000 1.024 522 L CA -1.771 53.144 54.840 0.125 0.000 0.810 522 L CB 1.572 43.694 42.059 0.105 0.000 1.240 522 L HN 0.365 nan 8.230 nan 0.000 0.427 523 P HA 0.200 nan 4.420 nan 0.000 0.241 523 P C 0.410 177.727 177.300 0.028 0.000 1.780 523 P CA 0.269 63.399 63.100 0.049 0.000 1.111 523 P CB 0.835 32.574 31.700 0.065 0.000 1.852 524 G N 3.877 112.684 108.800 0.011 0.000 2.562 524 G HA2 -0.251 3.702 3.960 -0.011 0.000 0.250 524 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.250 524 G C -0.719 174.177 174.900 -0.006 0.000 1.269 524 G CA -0.646 44.453 45.100 -0.003 0.000 0.919 524 G HN 0.492 nan 8.290 nan 0.000 0.574 525 K N 0.820 121.211 120.400 -0.015 0.000 2.312 525 K HA 0.546 4.860 4.320 -0.011 0.000 0.287 525 K C 0.050 176.648 176.600 -0.005 0.000 1.062 525 K CA 0.670 56.944 56.287 -0.022 0.000 0.934 525 K CB 1.198 33.680 32.500 -0.030 0.000 1.027 525 K HN 0.763 nan 8.250 nan 0.000 0.478 526 T N 2.074 116.631 114.554 0.005 0.000 2.942 526 T HA 0.286 4.629 4.350 -0.011 0.000 0.327 526 T C -2.350 172.361 174.700 0.017 0.000 1.360 526 T CA -1.567 60.539 62.100 0.011 0.000 1.055 526 T CB 1.335 70.213 68.868 0.016 0.000 1.261 526 T HN 0.195 nan 8.240 nan 0.000 0.485 527 P HA 0.029 nan 4.420 nan 0.000 0.228 527 P C 1.563 178.835 177.300 -0.046 0.000 1.151 527 P CA 0.349 63.444 63.100 -0.008 0.000 0.770 527 P CB 0.086 31.774 31.700 -0.020 0.000 0.786 528 V N -1.142 118.721 119.914 -0.086 0.000 2.392 528 V HA -0.282 3.831 4.120 -0.011 0.000 0.249 528 V C 2.174 178.160 176.094 -0.181 0.000 1.059 528 V CA 1.691 63.849 62.300 -0.235 0.000 1.051 528 V CB -1.218 30.385 31.823 -0.366 0.000 0.658 528 V HN 0.129 nan 8.190 nan 0.000 0.455 529 Y N 1.490 121.705 120.300 -0.143 0.000 2.097 529 Y HA -0.267 4.276 4.550 -0.012 0.000 0.282 529 Y C 2.425 178.282 175.900 -0.072 0.000 1.152 529 Y CA 1.862 59.909 58.100 -0.088 0.000 1.136 529 Y CB -0.592 37.840 38.460 -0.046 0.000 0.975 529 Y HN 0.149 nan 8.280 nan 0.000 0.498 530 A N -0.118 122.731 122.820 0.049 0.000 1.940 530 A HA -0.261 4.052 4.320 -0.011 0.000 0.219 530 A C 2.092 179.593 177.584 -0.140 0.000 1.176 530 A CA 2.087 54.104 52.037 -0.033 0.000 0.631 530 A CB -0.848 18.177 19.000 0.042 0.000 0.814 530 A HN 0.591 nan 8.150 nan 0.000 0.446 531 E N -0.214 119.891 120.200 -0.159 0.000 2.072 531 E HA -0.085 4.258 4.350 -0.011 0.000 0.190 531 E C 1.811 178.272 176.600 -0.231 0.000 0.982 531 E CA 1.303 57.592 56.400 -0.185 0.000 0.803 531 E CB -0.406 29.169 29.700 -0.210 0.000 0.755 531 E HN 0.221 nan 8.360 nan 0.000 0.453 532 V N 1.216 120.958 119.914 -0.287 0.000 2.282 532 V HA -0.296 3.818 4.120 -0.011 0.000 0.249 532 V C 2.226 178.267 176.094 -0.088 0.000 1.057 532 V CA 2.117 64.306 62.300 -0.185 0.000 1.032 532 V CB -0.494 31.239 31.823 -0.151 0.000 0.645 532 V HN 0.217 nan 8.190 nan 0.000 0.447 533 K N -0.238 120.020 120.400 -0.237 0.000 2.103 533 K HA -0.081 4.233 4.320 -0.011 0.000 0.204 533 K C 2.171 178.720 176.600 -0.085 0.000 1.052 533 K CA 1.105 57.281 56.287 -0.186 0.000 0.945 533 K CB -0.528 31.786 32.500 -0.310 0.000 0.722 533 K HN 0.408 nan 8.250 nan 0.000 0.443 534 R N 0.927 121.374 120.500 -0.089 0.000 2.083 534 R HA -0.099 4.234 4.340 -0.011 0.000 0.237 534 R C 2.041 178.329 176.300 -0.019 0.000 1.137 534 R CA 1.431 57.502 56.100 -0.048 0.000 0.951 534 R CB -0.104 30.164 30.300 -0.054 0.000 0.851 534 R HN -0.065 nan 8.270 nan 0.000 0.434 535 V N 0.071 119.975 119.914 -0.017 0.000 2.379 535 V HA -0.075 4.039 4.120 -0.011 0.000 0.245 535 V C 2.388 178.562 176.094 0.133 0.000 1.044 535 V CA 1.913 64.238 62.300 0.042 0.000 1.036 535 V CB -0.653 31.165 31.823 -0.008 0.000 0.664 535 V HN 0.652 nan 8.190 nan 0.000 0.453 536 G N -0.258 108.649 108.800 0.179 0.000 2.414 536 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.215 536 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.215 536 G C 1.245 176.177 174.900 0.053 0.000 1.188 536 G CA 1.008 46.195 45.100 0.145 0.000 0.783 536 G HN 0.492 nan 8.290 nan 0.000 0.537 537 D N -0.254 120.161 120.400 0.026 0.000 2.137 537 D HA -0.037 4.597 4.640 -0.011 0.000 0.202 537 D C 2.755 179.060 176.300 0.009 0.000 0.970 537 D CA 1.826 55.831 54.000 0.008 0.000 0.837 537 D CB -0.250 40.547 40.800 -0.005 0.000 0.981 537 D HN 0.487 nan 8.370 nan 0.000 0.475 538 T N -2.391 112.169 114.554 0.009 0.000 2.985 538 T HA 0.184 4.527 4.350 -0.011 0.000 0.254 538 T C 1.696 176.403 174.700 0.011 0.000 1.021 538 T CA 0.053 62.157 62.100 0.007 0.000 0.957 538 T CB 0.214 69.082 68.868 0.001 0.000 1.047 538 T HN -0.094 nan 8.240 nan 0.000 0.511 539 V N 0.660 120.587 119.914 0.021 0.000 2.627 539 V HA 0.411 4.525 4.120 -0.011 0.000 0.239 539 V C 2.087 178.200 176.094 0.031 0.000 1.077 539 V CA 0.614 62.929 62.300 0.025 0.000 1.103 539 V CB -0.018 31.821 31.823 0.028 0.000 0.802 539 V HN 0.378 nan 8.190 nan 0.000 0.482 540 L N 0.171 121.422 121.223 0.046 0.000 2.731 540 L HA 0.475 4.809 4.340 -0.011 0.000 0.240 540 L C 1.369 178.251 176.870 0.020 0.000 1.120 540 L CA 0.656 55.521 54.840 0.041 0.000 0.913 540 L CB 0.242 42.343 42.059 0.070 0.000 1.213 540 L HN 0.514 nan 8.230 nan 0.000 0.515 541 G N 1.713 110.523 108.800 0.017 0.000 2.350 541 G HA2 -0.295 3.659 3.960 -0.011 0.000 0.298 541 G HA3 -0.295 3.659 3.960 -0.011 0.000 0.298 541 G C -0.105 174.788 174.900 -0.011 0.000 1.037 541 G CA 0.216 45.317 45.100 0.002 0.000 1.074 541 G HN 0.259 nan 8.290 nan 0.000 0.511 542 M N 0.448 120.040 119.600 -0.014 0.000 2.243 542 M HA 0.599 5.072 4.480 -0.011 0.000 0.324 542 M C 0.541 176.805 176.300 -0.059 0.000 1.031 542 M CA -0.521 54.746 55.300 -0.056 0.000 0.949 542 M CB 2.147 34.682 32.600 -0.109 0.000 1.615 542 M HN 0.510 nan 8.290 nan 0.000 0.430 543 A N 2.646 125.432 122.820 -0.057 0.000 2.492 543 A HA 0.491 4.804 4.320 -0.011 0.000 0.254 543 A C 0.240 177.790 177.584 -0.058 0.000 1.091 543 A CA -0.031 51.980 52.037 -0.043 0.000 0.768 543 A CB -0.278 18.703 19.000 -0.032 0.000 1.028 543 A HN 0.805 nan 8.150 nan 0.000 0.498 544 T N 0.483 115.020 114.554 -0.028 0.000 2.893 544 T HA 0.638 4.981 4.350 -0.011 0.000 0.291 544 T C -0.774 173.947 174.700 0.035 0.000 1.028 544 T CA -0.757 61.339 62.100 -0.007 0.000 0.995 544 T CB 1.754 70.637 68.868 0.025 0.000 1.051 544 T HN 0.652 nan 8.240 nan 0.000 0.470 545 Q N 1.181 121.023 119.800 0.070 0.000 2.292 545 Q HA 0.570 4.903 4.340 -0.011 0.000 0.270 545 Q C -1.392 174.691 176.000 0.138 0.000 1.024 545 Q CA -0.494 55.365 55.803 0.095 0.000 0.768 545 Q CB 1.221 30.006 28.738 0.079 0.000 1.250 545 Q HN 0.997 nan 8.270 nan 0.000 0.447 546 C N 2.312 121.710 119.300 0.163 0.000 2.398 546 C HA 0.890 5.344 4.460 -0.011 0.000 0.364 546 C C -0.287 174.795 174.990 0.155 0.000 1.219 546 C CA -0.615 58.518 59.018 0.191 0.000 2.312 546 C CB 1.074 28.989 27.740 0.292 0.000 2.428 546 C HN 0.723 nan 8.230 nan 0.000 0.564 547 V N 3.184 123.169 119.914 0.118 0.000 2.888 547 V HA 0.399 4.512 4.120 -0.011 0.000 0.309 547 V C -1.161 174.939 176.094 0.010 0.000 1.114 547 V CA -0.360 61.973 62.300 0.056 0.000 0.940 547 V CB 2.109 33.943 31.823 0.018 0.000 1.021 547 V HN 0.877 nan 8.190 nan 0.000 0.426 548 Q N 4.011 123.806 119.800 -0.008 0.000 2.327 548 Q HA 0.193 4.526 4.340 -0.011 0.000 0.254 548 Q C 0.970 176.930 176.000 -0.066 0.000 0.952 548 Q CA 0.086 55.876 55.803 -0.021 0.000 0.884 548 Q CB 1.440 30.167 28.738 -0.018 0.000 1.224 548 Q HN 0.950 nan 8.270 nan 0.000 0.422 549 M N 3.924 123.493 119.600 -0.052 0.000 2.144 549 M HA -0.274 4.200 4.480 -0.011 0.000 0.260 549 M C 1.662 177.900 176.300 -0.102 0.000 1.067 549 M CA 2.006 57.257 55.300 -0.081 0.000 1.095 549 M CB -0.039 32.536 32.600 -0.041 0.000 1.365 549 M HN 0.576 nan 8.290 nan 0.000 0.406 550 K N -0.834 119.526 120.400 -0.068 0.000 2.209 550 K HA -0.135 4.179 4.320 -0.011 0.000 0.204 550 K C 1.025 177.598 176.600 -0.045 0.000 1.048 550 K CA 1.663 57.916 56.287 -0.057 0.000 0.940 550 K CB -0.629 31.852 32.500 -0.032 0.000 0.729 550 K HN 0.417 nan 8.250 nan 0.000 0.451 551 N N 0.801 119.473 118.700 -0.047 0.000 2.463 551 N HA -0.011 4.723 4.740 -0.011 0.000 0.181 551 N C 1.550 177.042 175.510 -0.029 0.000 1.078 551 N CA 0.528 53.572 53.050 -0.009 0.000 0.902 551 N CB 0.436 38.935 38.487 0.020 0.000 0.970 551 N HN 0.072 nan 8.380 nan 0.000 0.451 552 V N 1.003 120.808 119.914 -0.181 0.000 2.599 552 V HA -0.073 4.041 4.120 -0.011 0.000 0.245 552 V C 2.160 178.236 176.094 -0.031 0.000 1.046 552 V CA 1.044 63.183 62.300 -0.269 0.000 1.065 552 V CB -0.294 31.239 31.823 -0.483 0.000 0.703 552 V HN 0.167 nan 8.190 nan 0.000 0.464 553 Q N 0.144 119.874 119.800 -0.117 0.000 2.050 553 Q HA -0.041 4.292 4.340 -0.011 0.000 0.202 553 Q C 0.635 176.679 176.000 0.072 0.000 0.980 553 Q CA 1.025 56.727 55.803 -0.169 0.000 0.840 553 Q CB 0.126 28.684 28.738 -0.300 0.000 0.898 553 Q HN 0.354 nan 8.270 nan 0.000 0.424 554 R N 1.360 121.891 120.500 0.053 0.000 2.473 554 R HA 0.228 4.561 4.340 -0.011 0.000 0.303 554 R C -0.712 175.646 176.300 0.096 0.000 1.002 554 R CA -0.132 56.020 56.100 0.087 0.000 0.884 554 R CB 1.524 31.858 30.300 0.058 0.000 1.173 554 R HN 0.192 nan 8.270 nan 0.000 0.464 555 T N -0.698 113.935 114.554 0.132 0.000 2.913 555 T HA 0.520 4.864 4.350 -0.011 0.000 0.287 555 T C 0.530 175.284 174.700 0.091 0.000 1.008 555 T CA -0.429 61.757 62.100 0.143 0.000 1.067 555 T CB 1.537 70.515 68.868 0.184 0.000 0.996 555 T HN 0.547 nan 8.240 nan 0.000 0.513 556 T N -0.718 113.883 114.554 0.079 0.000 2.907 556 T HA 0.541 4.884 4.350 -0.011 0.000 0.292 556 T C -2.351 172.375 174.700 0.044 0.000 1.043 556 T CA -2.041 60.090 62.100 0.052 0.000 1.003 556 T CB 1.617 70.510 68.868 0.041 0.000 1.084 556 T HN 0.252 nan 8.240 nan 0.000 0.483 557 P HA -0.141 nan 4.420 nan 0.000 0.216 557 P C 1.601 178.912 177.300 0.018 0.000 1.150 557 P CA 1.025 64.134 63.100 0.015 0.000 0.843 557 P CB 0.163 31.866 31.700 0.006 0.000 0.787 558 Q N -0.388 119.424 119.800 0.020 0.000 2.119 558 Q HA -0.139 4.195 4.340 -0.011 0.000 0.201 558 Q C 1.812 177.830 176.000 0.031 0.000 0.972 558 Q CA 2.328 58.143 55.803 0.020 0.000 0.847 558 Q CB -0.454 28.294 28.738 0.017 0.000 0.903 558 Q HN 0.298 nan 8.270 nan 0.000 0.433 559 T N -1.276 113.305 114.554 0.045 0.000 2.896 559 T HA -0.039 4.304 4.350 -0.011 0.000 0.263 559 T C 1.908 176.656 174.700 0.080 0.000 1.050 559 T CA 0.774 62.911 62.100 0.062 0.000 1.140 559 T CB -0.354 68.559 68.868 0.074 0.000 0.877 559 T HN 0.236 nan 8.240 nan 0.000 0.457 560 L N 1.393 122.660 121.223 0.074 0.000 2.046 560 L HA -0.060 4.273 4.340 -0.011 0.000 0.208 560 L C 3.193 180.079 176.870 0.027 0.000 1.077 560 L CA 1.333 56.205 54.840 0.053 0.000 0.747 560 L CB -0.756 41.310 42.059 0.012 0.000 0.896 560 L HN 0.357 nan 8.230 nan 0.000 0.432 561 S N 0.382 116.096 115.700 0.022 0.000 2.359 561 S HA -0.232 4.231 4.470 -0.011 0.000 0.224 561 S C 1.693 176.312 174.600 0.033 0.000 1.035 561 S CA 2.074 60.286 58.200 0.019 0.000 1.018 561 S CB -0.457 62.749 63.200 0.010 0.000 0.876 561 S HN 0.518 nan 8.310 nan 0.000 0.448 562 N N 0.581 119.304 118.700 0.038 0.000 2.061 562 N HA -0.153 4.580 4.740 -0.011 0.000 0.193 562 N C 1.724 177.264 175.510 0.050 0.000 1.030 562 N CA 1.452 54.528 53.050 0.042 0.000 0.856 562 N CB -0.318 38.195 38.487 0.043 0.000 1.023 562 N HN 0.256 nan 8.380 nan 0.000 0.424 563 L N 1.201 122.460 121.223 0.060 0.000 1.994 563 L HA -0.145 4.189 4.340 -0.011 0.000 0.208 563 L C 2.237 179.128 176.870 0.034 0.000 1.071 563 L CA 1.522 56.401 54.840 0.065 0.000 0.745 563 L CB -0.647 41.472 42.059 0.100 0.000 0.892 563 L HN 0.289 nan 8.230 nan 0.000 0.431 564 C N -0.810 118.502 119.300 0.021 0.000 2.401 564 C HA -0.198 4.255 4.460 -0.011 0.000 0.276 564 C C 2.761 177.778 174.990 0.045 0.000 1.233 564 C CA 0.907 59.936 59.018 0.018 0.000 1.753 564 C CB -1.137 26.624 27.740 0.035 0.000 2.029 564 C HN 0.532 nan 8.230 nan 0.000 0.478 565 L N 0.373 121.632 121.223 0.060 0.000 2.056 565 L HA -0.158 4.175 4.340 -0.011 0.000 0.207 565 L C 2.681 179.575 176.870 0.040 0.000 1.078 565 L CA 1.536 56.415 54.840 0.066 0.000 0.749 565 L CB -0.603 41.494 42.059 0.064 0.000 0.901 565 L HN 0.392 nan 8.230 nan 0.000 0.433 566 K N 0.271 120.694 120.400 0.039 0.000 2.032 566 K HA -0.172 4.142 4.320 -0.011 0.000 0.209 566 K C 2.056 178.670 176.600 0.023 0.000 1.048 566 K CA 1.401 57.710 56.287 0.037 0.000 0.927 566 K CB -0.259 32.270 32.500 0.049 0.000 0.712 566 K HN 0.256 nan 8.250 nan 0.000 0.441 567 I N 1.688 122.264 120.570 0.010 0.000 2.226 567 I HA -0.308 3.855 4.170 -0.011 0.000 0.245 567 I C 2.497 178.598 176.117 -0.028 0.000 1.100 567 I CA 0.960 62.250 61.300 -0.017 0.000 1.374 567 I CB -0.408 37.564 38.000 -0.047 0.000 1.057 567 I HN 0.315 nan 8.210 nan 0.000 0.413 568 N N 1.036 119.718 118.700 -0.029 0.000 2.120 568 N HA -0.151 4.582 4.740 -0.011 0.000 0.188 568 N C 1.935 177.454 175.510 0.015 0.000 1.024 568 N CA 1.451 54.462 53.050 -0.066 0.000 0.852 568 N CB 0.084 38.484 38.487 -0.144 0.000 1.003 568 N HN 0.118 nan 8.380 nan 0.000 0.424 569 V N 1.790 121.725 119.914 0.035 0.000 2.295 569 V HA -0.218 3.895 4.120 -0.011 0.000 0.246 569 V C 2.420 178.534 176.094 0.034 0.000 1.049 569 V CA 1.622 63.965 62.300 0.071 0.000 1.024 569 V CB -0.418 31.434 31.823 0.049 0.000 0.648 569 V HN 0.329 nan 8.190 nan 0.000 0.447 570 K N -0.008 120.397 120.400 0.010 0.000 2.009 570 K HA -0.084 4.230 4.320 -0.011 0.000 0.210 570 K C 1.706 178.287 176.600 -0.032 0.000 1.049 570 K CA 1.375 57.658 56.287 -0.007 0.000 0.929 570 K CB -0.272 32.226 32.500 -0.004 0.000 0.714 570 K HN 0.360 nan 8.250 nan 0.000 0.440 571 L N 0.966 122.162 121.223 -0.045 0.000 2.627 571 L HA 0.133 4.467 4.340 -0.011 0.000 0.232 571 L C 1.167 177.972 176.870 -0.110 0.000 1.150 571 L CA -0.537 54.262 54.840 -0.069 0.000 0.917 571 L CB -0.517 41.502 42.059 -0.067 0.000 1.104 571 L HN 0.138 nan 8.230 nan 0.000 0.445 572 G N 0.000 108.720 108.800 -0.133 0.000 5.446 572 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 572 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 572 G CA 0.000 44.901 45.100 -0.331 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925