REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lud_1_B DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGMPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPMFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGMATQCVQM KNVQRTTPQT LSNLCLKINV KL 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 0.000 176.605 176.600 0.008 0.000 0.988 440 K CA 0.000 56.301 56.287 0.024 0.000 0.838 440 K CB 0.000 32.524 32.500 0.041 0.000 1.064 441 Q N 2.809 122.586 119.800 -0.038 0.000 2.330 441 Q HA 0.117 4.505 4.340 0.081 0.000 0.279 441 Q C -1.113 174.739 176.000 -0.246 0.000 1.024 441 Q CA 0.063 55.788 55.803 -0.129 0.000 0.900 441 Q CB 0.467 29.093 28.738 -0.186 0.000 1.221 441 Q HN 0.452 nan 8.270 nan 0.000 0.396 442 F N 3.904 123.666 119.950 -0.314 0.000 2.379 442 F HA 0.291 4.790 4.527 -0.046 0.000 0.332 442 F C -0.448 175.095 175.800 -0.429 0.000 1.096 442 F CA -0.425 57.408 58.000 -0.277 0.000 1.105 442 F CB 0.897 39.825 39.000 -0.120 0.000 1.189 442 F HN 0.564 nan 8.300 nan 0.000 0.515 443 H N 3.297 122.026 119.070 -0.569 0.000 2.587 443 H HA 0.270 4.859 4.556 0.055 0.000 0.325 443 H C -0.159 175.006 175.328 -0.273 0.000 1.012 443 H CA -0.502 55.367 56.048 -0.299 0.000 1.213 443 H CB 1.268 30.865 29.762 -0.274 0.000 1.431 443 H HN 0.660 nan 8.280 nan 0.000 0.492 444 T N -1.364 113.248 114.554 0.096 0.000 2.936 444 T HA 0.479 4.878 4.350 0.081 0.000 0.282 444 T C 1.190 175.931 174.700 0.069 0.000 1.003 444 T CA -0.281 61.900 62.100 0.135 0.000 1.005 444 T CB 1.681 70.667 68.868 0.196 0.000 1.097 444 T HN 0.722 nan 8.240 nan 0.000 0.532 445 G N 0.733 109.566 108.800 0.055 0.000 2.153 445 G HA2 -0.204 3.805 3.960 0.081 0.000 0.252 445 G HA3 -0.204 3.805 3.960 0.081 0.000 0.252 445 G C 0.113 175.017 174.900 0.006 0.000 0.994 445 G CA 0.371 45.489 45.100 0.029 0.000 0.698 445 G HN 1.306 nan 8.290 nan 0.000 0.521 446 I N -3.529 117.036 120.570 -0.010 0.000 3.062 446 I HA 0.923 5.141 4.170 0.081 0.000 0.318 446 I C -0.044 176.054 176.117 -0.030 0.000 1.026 446 I CA -1.176 60.103 61.300 -0.035 0.000 1.096 446 I CB 1.459 39.415 38.000 -0.074 0.000 1.348 446 I HN 0.039 nan 8.210 nan 0.000 0.543 447 E N 2.714 122.893 120.200 -0.035 0.000 2.294 447 E HA 0.418 4.817 4.350 0.081 0.000 0.272 447 E C -1.603 174.981 176.600 -0.026 0.000 0.896 447 E CA -0.484 55.901 56.400 -0.024 0.000 0.802 447 E CB 2.530 32.227 29.700 -0.005 0.000 1.267 447 E HN 0.465 nan 8.360 nan 0.000 0.406 448 I N 3.660 124.204 120.570 -0.044 0.000 2.310 448 I HA 0.138 4.357 4.170 0.081 0.000 0.287 448 I C 1.037 177.194 176.117 0.066 0.000 1.073 448 I CA 0.139 61.419 61.300 -0.033 0.000 1.216 448 I CB 0.527 38.441 38.000 -0.144 0.000 1.415 448 I HN 0.373 nan 8.210 nan 0.000 0.480 449 K N 3.378 123.843 120.400 0.108 0.000 2.202 449 K HA 0.253 4.622 4.320 0.081 0.000 0.201 449 K C -0.005 176.723 176.600 0.213 0.000 1.051 449 K CA 0.689 57.065 56.287 0.147 0.000 0.977 449 K CB 0.578 33.125 32.500 0.079 0.000 0.792 449 K HN 0.281 nan 8.250 nan 0.000 0.469 450 V N 3.576 123.603 119.914 0.189 0.000 2.304 450 V HA 0.285 4.454 4.120 0.081 0.000 0.278 450 V C -0.861 175.349 176.094 0.193 0.000 1.018 450 V CA -0.830 61.548 62.300 0.130 0.000 0.814 450 V CB 0.581 32.444 31.823 0.066 0.000 1.021 450 V HN 0.262 nan 8.190 nan 0.000 0.440 451 W N 3.623 124.882 121.300 -0.070 0.000 3.167 451 W HA 0.925 5.673 4.660 0.147 0.000 0.324 451 W C -1.023 175.443 176.519 -0.088 0.000 1.230 451 W CA -1.304 55.994 57.345 -0.079 0.000 1.184 451 W CB 1.766 31.197 29.460 -0.048 0.000 1.414 451 W HN 0.589 nan 8.180 nan 0.000 0.551 452 A N 2.868 125.680 122.820 -0.012 0.000 2.384 452 A HA 0.887 5.256 4.320 0.081 0.000 0.312 452 A C -1.461 176.163 177.584 0.067 0.000 1.113 452 A CA -1.046 50.913 52.037 -0.129 0.000 0.779 452 A CB 1.779 20.689 19.000 -0.150 0.000 1.307 452 A HN 0.604 nan 8.150 nan 0.000 0.436 453 I N 1.149 121.744 120.570 0.042 0.000 2.389 453 I HA 0.532 4.751 4.170 0.081 0.000 0.288 453 I C 0.220 176.395 176.117 0.097 0.000 0.999 453 I CA -0.407 60.953 61.300 0.099 0.000 1.129 453 I CB 1.861 39.877 38.000 0.028 0.000 1.288 453 I HN 0.704 nan 8.210 nan 0.000 0.444 454 A N 5.592 128.486 122.820 0.123 0.000 2.287 454 A HA 0.479 4.848 4.320 0.081 0.000 0.317 454 A C -0.802 176.725 177.584 -0.095 0.000 1.220 454 A CA -0.390 51.664 52.037 0.030 0.000 0.835 454 A CB 1.151 20.281 19.000 0.217 0.000 1.180 454 A HN 0.812 nan 8.150 nan 0.000 0.500 455 C N 3.591 122.696 119.300 -0.325 0.000 2.239 455 C HA 0.630 5.139 4.460 0.081 0.000 0.325 455 C C 0.347 175.204 174.990 -0.221 0.000 1.231 455 C CA -0.479 58.398 59.018 -0.235 0.000 1.652 455 C CB -1.583 25.888 27.740 -0.449 0.000 2.284 455 C HN 0.815 nan 8.230 nan 0.000 0.499 456 F N 3.521 123.517 119.950 0.078 0.000 2.727 456 F HA 0.330 4.904 4.527 0.078 0.000 0.302 456 F C 1.477 177.335 175.800 0.097 0.000 1.097 456 F CA 0.258 58.315 58.000 0.095 0.000 1.330 456 F CB -0.152 38.895 39.000 0.078 0.000 1.084 456 F HN 0.695 nan 8.300 nan 0.000 0.578 457 A N 0.485 123.438 122.820 0.222 0.000 2.282 457 A HA 0.630 4.998 4.320 0.081 0.000 0.319 457 A C -2.404 175.294 177.584 0.191 0.000 1.121 457 A CA -1.700 50.436 52.037 0.165 0.000 0.836 457 A CB 0.066 19.133 19.000 0.112 0.000 1.146 457 A HN -0.116 nan 8.150 nan 0.000 0.494 458 P HA 0.124 nan 4.420 nan 0.000 0.272 458 P C 0.416 177.722 177.300 0.009 0.000 1.223 458 P CA -0.220 62.911 63.100 0.052 0.000 0.784 458 P CB 0.590 32.296 31.700 0.010 0.000 0.923 459 Q N 2.491 122.120 119.800 -0.285 0.000 2.124 459 Q HA -0.261 4.128 4.340 0.081 0.000 0.202 459 Q C 2.023 177.945 176.000 -0.129 0.000 0.977 459 Q CA 1.578 57.110 55.803 -0.452 0.000 0.850 459 Q CB -0.194 27.971 28.738 -0.955 0.000 0.901 459 Q HN 0.260 nan 8.270 nan 0.000 0.429 460 R N 0.279 120.714 120.500 -0.107 0.000 2.133 460 R HA -0.226 4.163 4.340 0.081 0.000 0.247 460 R C 1.536 177.841 176.300 0.009 0.000 1.151 460 R CA 2.444 58.520 56.100 -0.040 0.000 0.971 460 R CB -0.243 30.035 30.300 -0.037 0.000 0.866 460 R HN 0.364 nan 8.270 nan 0.000 0.447 461 Q N -1.604 118.203 119.800 0.012 0.000 2.378 461 Q HA 0.217 4.606 4.340 0.081 0.000 0.216 461 Q C -0.240 175.748 176.000 -0.020 0.000 0.892 461 Q CA 0.503 56.309 55.803 0.005 0.000 0.931 461 Q CB 1.115 29.846 28.738 -0.012 0.000 1.086 461 Q HN 0.286 nan 8.270 nan 0.000 0.528 462 C N 2.579 121.917 119.300 0.064 0.000 2.647 462 C HA 0.455 4.964 4.460 0.081 0.000 0.273 462 C C 0.516 175.688 174.990 0.303 0.000 1.088 462 C CA -0.623 58.458 59.018 0.104 0.000 1.529 462 C CB -0.972 26.831 27.740 0.104 0.000 1.810 462 C HN 0.474 nan 8.230 nan 0.000 0.422 463 T N -0.064 114.776 114.554 0.475 0.000 2.824 463 T HA 0.241 4.639 4.350 0.081 0.000 0.277 463 T C 1.184 176.032 174.700 0.246 0.000 0.975 463 T CA -0.099 62.180 62.100 0.300 0.000 0.966 463 T CB 0.936 69.912 68.868 0.180 0.000 1.054 463 T HN 0.711 nan 8.240 nan 0.000 0.533 464 E N -0.471 119.825 120.200 0.159 0.000 2.118 464 E HA -0.153 4.246 4.350 0.081 0.000 0.195 464 E C 1.904 178.548 176.600 0.073 0.000 0.992 464 E CA 1.148 57.620 56.400 0.120 0.000 0.804 464 E CB -0.164 29.581 29.700 0.075 0.000 0.741 464 E HN 0.511 nan 8.360 nan 0.000 0.458 465 V N 0.191 120.102 119.914 -0.004 0.000 2.667 465 V HA -0.205 3.964 4.120 0.081 0.000 0.252 465 V C 1.481 177.544 176.094 -0.051 0.000 1.065 465 V CA 2.144 64.407 62.300 -0.063 0.000 1.083 465 V CB -0.384 31.354 31.823 -0.142 0.000 0.692 465 V HN 0.375 nan 8.190 nan 0.000 0.468 466 H N -0.457 118.664 119.070 0.085 0.000 2.357 466 H HA -0.051 4.553 4.556 0.080 0.000 0.301 466 H C 2.199 177.614 175.328 0.145 0.000 1.082 466 H CA 2.090 58.197 56.048 0.098 0.000 1.342 466 H CB -0.101 29.703 29.762 0.070 0.000 1.389 466 H HN 0.343 nan 8.280 nan 0.000 0.511 467 L N 0.473 121.848 121.223 0.255 0.000 2.027 467 L HA -0.171 4.217 4.340 0.081 0.000 0.206 467 L C 2.251 179.279 176.870 0.263 0.000 1.074 467 L CA 1.388 56.376 54.840 0.247 0.000 0.745 467 L CB -0.313 41.835 42.059 0.148 0.000 0.898 467 L HN 0.225 nan 8.230 nan 0.000 0.433 468 K N -0.662 119.837 120.400 0.165 0.000 2.097 468 K HA -0.150 4.219 4.320 0.081 0.000 0.205 468 K C 2.438 179.113 176.600 0.125 0.000 1.050 468 K CA 1.478 57.838 56.287 0.122 0.000 0.938 468 K CB -0.149 32.392 32.500 0.068 0.000 0.718 468 K HN 0.111 nan 8.250 nan 0.000 0.442 469 S N 0.570 116.352 115.700 0.137 0.000 2.355 469 S HA -0.151 4.368 4.470 0.081 0.000 0.222 469 S C 1.746 176.444 174.600 0.163 0.000 1.031 469 S CA 0.901 59.175 58.200 0.124 0.000 0.993 469 S CB -0.325 62.945 63.200 0.117 0.000 0.859 469 S HN 0.335 nan 8.310 nan 0.000 0.453 470 F N 2.493 122.498 119.950 0.092 0.000 2.043 470 F HA -0.154 4.426 4.527 0.088 0.000 0.297 470 F C 2.354 178.209 175.800 0.092 0.000 1.121 470 F CA 2.453 60.507 58.000 0.090 0.000 1.199 470 F CB -1.325 37.738 39.000 0.105 0.000 0.968 470 F HN 0.175 nan 8.300 nan 0.000 0.478 471 T N -0.105 114.451 114.554 0.003 0.000 2.653 471 T HA -0.320 4.079 4.350 0.081 0.000 0.268 471 T C 1.692 176.335 174.700 -0.094 0.000 1.035 471 T CA 1.962 64.029 62.100 -0.055 0.000 1.154 471 T CB -0.494 68.501 68.868 0.211 0.000 0.862 471 T HN 0.416 nan 8.240 nan 0.000 0.441 472 E N 0.739 120.927 120.200 -0.021 0.000 2.150 472 E HA -0.114 4.285 4.350 0.081 0.000 0.193 472 E C 2.308 178.874 176.600 -0.057 0.000 0.985 472 E CA 1.071 57.461 56.400 -0.017 0.000 0.814 472 E CB -0.212 29.498 29.700 0.015 0.000 0.752 472 E HN 0.329 nan 8.360 nan 0.000 0.466 473 Q N -0.282 119.470 119.800 -0.081 0.000 2.172 473 Q HA -0.067 4.322 4.340 0.081 0.000 0.200 473 Q C 2.175 178.085 176.000 -0.150 0.000 0.964 473 Q CA 0.831 56.585 55.803 -0.082 0.000 0.855 473 Q CB -0.250 28.465 28.738 -0.038 0.000 0.918 473 Q HN 0.342 nan 8.270 nan 0.000 0.444 474 L N 0.936 121.986 121.223 -0.289 0.000 2.156 474 L HA -0.079 4.310 4.340 0.081 0.000 0.208 474 L C 2.458 179.190 176.870 -0.229 0.000 1.095 474 L CA 1.519 56.151 54.840 -0.347 0.000 0.770 474 L CB -0.402 41.265 42.059 -0.654 0.000 0.914 474 L HN 0.037 nan 8.230 nan 0.000 0.439 475 R N -0.210 120.190 120.500 -0.168 0.000 2.080 475 R HA -0.220 4.169 4.340 0.081 0.000 0.236 475 R C 2.264 178.520 176.300 -0.072 0.000 1.137 475 R CA 2.052 58.094 56.100 -0.097 0.000 0.943 475 R CB -0.138 30.143 30.300 -0.032 0.000 0.846 475 R HN 0.338 nan 8.270 nan 0.000 0.431 476 K N 0.287 120.650 120.400 -0.061 0.000 2.002 476 K HA -0.131 4.238 4.320 0.081 0.000 0.209 476 K C 2.140 178.716 176.600 -0.040 0.000 1.048 476 K CA 1.736 57.999 56.287 -0.040 0.000 0.930 476 K CB -0.291 32.191 32.500 -0.030 0.000 0.714 476 K HN 0.242 nan 8.250 nan 0.000 0.438 477 I N 1.012 121.550 120.570 -0.052 0.000 2.252 477 I HA -0.290 3.929 4.170 0.081 0.000 0.245 477 I C 2.171 178.268 176.117 -0.034 0.000 1.102 477 I CA 1.446 62.721 61.300 -0.041 0.000 1.385 477 I CB -0.121 37.854 38.000 -0.041 0.000 1.064 477 I HN 0.213 nan 8.210 nan 0.000 0.414 478 S N 0.975 116.641 115.700 -0.057 0.000 2.400 478 S HA -0.257 4.262 4.470 0.081 0.000 0.232 478 S C 2.263 176.853 174.600 -0.017 0.000 1.025 478 S CA 1.030 59.204 58.200 -0.044 0.000 0.993 478 S CB -0.620 62.512 63.200 -0.113 0.000 0.808 478 S HN 0.499 nan 8.310 nan 0.000 0.478 479 R N 1.779 122.264 120.500 -0.026 0.000 2.062 479 R HA -0.074 4.315 4.340 0.081 0.000 0.229 479 R C 1.341 177.643 176.300 0.003 0.000 1.128 479 R CA 1.892 57.986 56.100 -0.010 0.000 0.960 479 R CB -1.262 29.029 30.300 -0.014 0.000 0.855 479 R HN 0.320 nan 8.270 nan 0.000 0.432 480 D N 0.889 121.287 120.400 -0.005 0.000 2.149 480 D HA -0.171 4.518 4.640 0.081 0.000 0.194 480 D C 1.285 177.587 176.300 0.003 0.000 1.001 480 D CA 1.959 55.955 54.000 -0.006 0.000 0.849 480 D CB -0.214 40.576 40.800 -0.017 0.000 0.939 480 D HN 0.411 nan 8.370 nan 0.000 0.449 481 A N -0.759 122.073 122.820 0.020 0.000 2.302 481 A HA 0.456 4.825 4.320 0.081 0.000 0.219 481 A C 1.653 179.328 177.584 0.151 0.000 1.243 481 A CA 0.859 52.925 52.037 0.048 0.000 0.856 481 A CB -0.381 18.661 19.000 0.070 0.000 0.893 481 A HN 0.251 nan 8.150 nan 0.000 0.491 482 G N -0.411 108.448 108.800 0.099 0.000 2.153 482 G HA2 -0.297 3.711 3.960 0.081 0.000 0.252 482 G HA3 -0.297 3.711 3.960 0.081 0.000 0.252 482 G C 0.320 175.279 174.900 0.099 0.000 0.994 482 G CA 0.725 45.889 45.100 0.107 0.000 0.698 482 G HN 1.289 nan 8.290 nan 0.000 0.521 483 M N -1.655 117.992 119.600 0.078 0.000 3.200 483 M HA 0.409 4.937 4.480 0.081 0.000 0.335 483 M C -2.835 173.446 176.300 -0.031 0.000 1.446 483 M CA -1.898 53.409 55.300 0.011 0.000 0.691 483 M CB 1.300 33.897 32.600 -0.006 0.000 1.409 483 M HN -0.077 nan 8.290 nan 0.000 0.488 484 P HA 0.098 nan 4.420 nan 0.000 0.261 484 P C -0.639 176.610 177.300 -0.085 0.000 1.183 484 P CA 0.767 63.841 63.100 -0.044 0.000 0.761 484 P CB 0.667 32.357 31.700 -0.017 0.000 0.785 485 I N 2.855 123.337 120.570 -0.147 0.000 2.359 485 I HA 0.187 4.405 4.170 0.081 0.000 0.294 485 I C 1.171 177.233 176.117 -0.091 0.000 0.987 485 I CA -0.900 60.245 61.300 -0.259 0.000 1.225 485 I CB 1.291 38.961 38.000 -0.550 0.000 1.366 485 I HN 0.357 nan 8.210 nan 0.000 0.466 486 Q N 4.269 124.131 119.800 0.103 0.000 2.286 486 Q HA 0.012 4.401 4.340 0.081 0.000 0.290 486 Q C 1.193 177.441 176.000 0.413 0.000 1.049 486 Q CA 0.282 56.253 55.803 0.280 0.000 0.923 486 Q CB 1.083 30.032 28.738 0.350 0.000 1.183 486 Q HN 0.915 nan 8.270 nan 0.000 0.383 487 G N 3.202 112.135 108.800 0.222 0.000 2.653 487 G HA2 -0.190 3.818 3.960 0.081 0.000 0.212 487 G HA3 -0.190 3.818 3.960 0.081 0.000 0.212 487 G C 0.215 175.242 174.900 0.211 0.000 1.138 487 G CA 0.312 45.534 45.100 0.204 0.000 0.782 487 G HN 0.549 nan 8.290 nan 0.000 0.535 488 Q N 0.706 120.616 119.800 0.183 0.000 2.394 488 Q HA 0.353 4.742 4.340 0.081 0.000 0.261 488 Q C -2.630 173.194 176.000 -0.293 0.000 1.023 488 Q CA -2.804 52.987 55.803 -0.021 0.000 0.720 488 Q CB 2.650 31.379 28.738 -0.015 0.000 1.241 488 Q HN 0.046 nan 8.270 nan 0.000 0.483 489 P HA 0.035 nan 4.420 nan 0.000 0.272 489 P C 0.512 177.441 177.300 -0.618 0.000 1.223 489 P CA -0.162 62.182 63.100 -1.259 0.000 0.784 489 P CB 1.111 32.035 31.700 -1.293 0.000 0.923 490 C N 0.623 119.590 119.300 -0.555 0.000 2.618 490 C HA 0.486 4.995 4.460 0.081 0.000 0.264 490 C C 0.358 175.174 174.990 -0.291 0.000 1.334 490 C CA -0.401 58.411 59.018 -0.343 0.000 1.731 490 C CB -1.851 25.673 27.740 -0.360 0.000 1.852 490 C HN 0.521 nan 8.230 nan 0.000 0.566 491 F N -0.490 119.159 119.950 -0.502 0.000 2.654 491 F HA 0.508 5.082 4.527 0.078 0.000 0.314 491 F C -1.469 174.151 175.800 -0.299 0.000 1.116 491 F CA -0.729 57.049 58.000 -0.370 0.000 1.017 491 F CB 0.891 39.577 39.000 -0.525 0.000 1.285 491 F HN 0.085 nan 8.300 nan 0.000 0.448 492 C N 6.939 125.837 119.300 -0.670 0.000 2.982 492 C HA 0.659 5.168 4.460 0.081 0.000 0.372 492 C C -1.623 173.006 174.990 -0.602 0.000 1.061 492 C CA -0.423 58.314 59.018 -0.468 0.000 1.309 492 C CB 0.031 27.585 27.740 -0.309 0.000 1.766 492 C HN 0.925 nan 8.230 nan 0.000 0.504 493 K N 3.521 123.578 120.400 -0.572 0.000 2.512 493 K HA 0.562 4.930 4.320 0.081 0.000 0.263 493 K C -1.553 174.832 176.600 -0.359 0.000 0.966 493 K CA -0.533 55.503 56.287 -0.419 0.000 0.851 493 K CB 2.154 34.394 32.500 -0.433 0.000 1.395 493 K HN 0.545 nan 8.250 nan 0.000 0.440 494 Y N 0.275 120.480 120.300 -0.159 0.000 2.335 494 Y HA 0.617 5.218 4.550 0.085 0.000 0.323 494 Y C 0.296 176.074 175.900 -0.203 0.000 1.224 494 Y CA -0.359 57.640 58.100 -0.170 0.000 1.241 494 Y CB 1.797 40.194 38.460 -0.104 0.000 1.235 494 Y HN 0.652 nan 8.280 nan 0.000 0.492 495 A N 1.493 124.218 122.820 -0.158 0.000 2.609 495 A HA 0.712 5.081 4.320 0.081 0.000 0.291 495 A C -1.706 175.895 177.584 0.029 0.000 1.096 495 A CA -0.986 50.963 52.037 -0.145 0.000 0.684 495 A CB 1.910 20.704 19.000 -0.343 0.000 1.282 495 A HN 0.682 nan 8.150 nan 0.000 0.412 496 Q N 0.193 120.087 119.800 0.157 0.000 2.285 496 Q HA 0.554 4.943 4.340 0.081 0.000 0.269 496 Q C -0.238 175.888 176.000 0.209 0.000 1.030 496 Q CA -0.123 55.806 55.803 0.210 0.000 0.788 496 Q CB 2.263 31.070 28.738 0.115 0.000 1.266 496 Q HN 2.341 nan 8.270 nan 0.000 0.438 497 G N 0.709 109.634 108.800 0.210 0.000 2.719 497 G HA2 -0.060 3.949 3.960 0.081 0.000 0.686 497 G HA3 -0.060 3.949 3.960 0.081 0.000 0.686 497 G C 0.420 175.347 174.900 0.045 0.000 1.201 497 G CA -0.322 44.836 45.100 0.097 0.000 0.768 497 G HN 0.693 nan 8.290 nan 0.000 0.629 498 A N 0.404 123.201 122.820 -0.038 0.000 1.940 498 A HA 0.011 4.380 4.320 0.081 0.000 0.219 498 A C 2.009 179.548 177.584 -0.075 0.000 1.176 498 A CA 2.533 54.505 52.037 -0.107 0.000 0.631 498 A CB -0.357 18.586 19.000 -0.094 0.000 0.814 498 A HN 0.786 nan 8.150 nan 0.000 0.446 499 D N -0.069 120.316 120.400 -0.024 0.000 2.309 499 D HA -0.098 4.590 4.640 0.081 0.000 0.212 499 D C 2.154 178.454 176.300 -0.001 0.000 0.968 499 D CA 1.485 55.475 54.000 -0.016 0.000 0.882 499 D CB -0.185 40.615 40.800 0.000 0.000 0.918 499 D HN 0.618 nan 8.370 nan 0.000 0.503 500 S N -0.898 114.827 115.700 0.042 0.000 2.558 500 S HA 0.034 4.553 4.470 0.081 0.000 0.217 500 S C 1.922 176.559 174.600 0.060 0.000 0.975 500 S CA -0.106 58.144 58.200 0.083 0.000 0.912 500 S CB 0.035 63.329 63.200 0.157 0.000 0.776 500 S HN 0.019 nan 8.310 nan 0.000 0.526 501 V N 2.122 121.997 119.914 -0.066 0.000 2.223 501 V HA -0.169 4.000 4.120 0.081 0.000 0.244 501 V C 2.788 178.607 176.094 -0.460 0.000 1.045 501 V CA 2.314 64.390 62.300 -0.373 0.000 1.000 501 V CB -0.857 30.629 31.823 -0.561 0.000 0.635 501 V HN 0.608 nan 8.190 nan 0.000 0.445 502 E N 0.237 120.285 120.200 -0.253 0.000 2.033 502 E HA -0.229 4.170 4.350 0.081 0.000 0.199 502 E C -0.091 176.505 176.600 -0.006 0.000 1.011 502 E CA 2.084 58.413 56.400 -0.119 0.000 0.815 502 E CB -0.968 28.696 29.700 -0.060 0.000 0.755 502 E HN 0.463 nan 8.360 nan 0.000 0.451 503 P HA -0.218 nan 4.420 nan 0.000 0.216 503 P C 1.539 178.912 177.300 0.122 0.000 1.154 503 P CA 1.622 64.758 63.100 0.060 0.000 0.865 503 P CB -0.175 31.551 31.700 0.043 0.000 0.789 504 M N -2.383 117.298 119.600 0.135 0.000 2.132 504 M HA -0.140 4.389 4.480 0.081 0.000 0.263 504 M C 1.619 178.135 176.300 0.360 0.000 1.065 504 M CA 1.925 57.371 55.300 0.244 0.000 1.122 504 M CB -0.332 32.433 32.600 0.275 0.000 1.365 504 M HN -0.220 nan 8.290 nan 0.000 0.411 505 F N 0.801 120.787 119.950 0.060 0.000 2.146 505 F HA -0.051 4.528 4.527 0.086 0.000 0.298 505 F C 2.483 178.284 175.800 0.001 0.000 1.096 505 F CA 1.135 59.143 58.000 0.015 0.000 1.275 505 F CB -1.180 37.835 39.000 0.026 0.000 1.008 505 F HN 0.179 nan 8.300 nan 0.000 0.480 506 R N -0.763 119.870 120.500 0.222 0.000 2.105 506 R HA -0.228 4.161 4.340 0.081 0.000 0.239 506 R C 2.073 178.434 176.300 0.101 0.000 1.135 506 R CA 1.762 57.936 56.100 0.124 0.000 0.967 506 R CB -0.901 29.460 30.300 0.101 0.000 0.861 506 R HN 0.366 nan 8.270 nan 0.000 0.442 507 H N 0.849 119.946 119.070 0.047 0.000 2.357 507 H HA -0.016 4.589 4.556 0.082 0.000 0.301 507 H C 1.930 177.251 175.328 -0.012 0.000 1.082 507 H CA 1.423 57.480 56.048 0.015 0.000 1.342 507 H CB -0.137 29.646 29.762 0.034 0.000 1.389 507 H HN 0.047 nan 8.280 nan 0.000 0.511 508 L N 0.216 121.336 121.223 -0.172 0.000 2.017 508 L HA -0.156 4.233 4.340 0.081 0.000 0.208 508 L C 2.733 179.546 176.870 -0.095 0.000 1.073 508 L CA 1.806 56.523 54.840 -0.205 0.000 0.745 508 L CB -0.462 41.418 42.059 -0.299 0.000 0.894 508 L HN 0.281 nan 8.230 nan 0.000 0.432 509 K N 0.622 120.975 120.400 -0.077 0.000 2.032 509 K HA -0.217 4.152 4.320 0.081 0.000 0.209 509 K C 1.690 178.248 176.600 -0.071 0.000 1.048 509 K CA 2.115 58.370 56.287 -0.053 0.000 0.927 509 K CB -0.145 32.343 32.500 -0.020 0.000 0.712 509 K HN 0.402 nan 8.250 nan 0.000 0.441 510 N N -1.184 117.459 118.700 -0.094 0.000 2.459 510 N HA -0.058 4.731 4.740 0.081 0.000 0.181 510 N C 0.661 176.057 175.510 -0.189 0.000 1.046 510 N CA 1.040 54.027 53.050 -0.106 0.000 0.904 510 N CB 0.290 38.741 38.487 -0.060 0.000 0.964 510 N HN 0.190 nan 8.380 nan 0.000 0.444 511 T N -1.234 113.124 114.554 -0.327 0.000 2.978 511 T HA 0.100 4.499 4.350 0.081 0.000 0.248 511 T C -0.450 173.867 174.700 -0.637 0.000 1.018 511 T CA 0.217 61.990 62.100 -0.545 0.000 1.026 511 T CB 0.253 68.563 68.868 -0.930 0.000 1.032 511 T HN 0.068 nan 8.240 nan 0.000 0.485 512 Y N 2.234 122.425 120.300 -0.182 0.000 2.712 512 Y HA 0.684 5.285 4.550 0.085 0.000 0.328 512 Y C 0.341 176.185 175.900 -0.093 0.000 0.995 512 Y CA -1.631 56.394 58.100 -0.126 0.000 1.283 512 Y CB 0.261 38.633 38.460 -0.145 0.000 1.092 512 Y HN 0.092 nan 8.280 nan 0.000 0.519 513 A N 1.514 124.343 122.820 0.015 0.000 2.477 513 A HA 0.481 4.850 4.320 0.081 0.000 0.246 513 A C 1.385 178.987 177.584 0.029 0.000 1.078 513 A CA 0.564 52.604 52.037 0.005 0.000 0.770 513 A CB -0.391 18.599 19.000 -0.015 0.000 1.011 513 A HN 1.441 nan 8.150 nan 0.000 0.494 514 G N 0.930 109.739 108.800 0.016 0.000 2.148 514 G HA2 -0.188 3.821 3.960 0.081 0.000 0.254 514 G HA3 -0.188 3.821 3.960 0.081 0.000 0.254 514 G C 0.233 175.148 174.900 0.025 0.000 0.981 514 G CA 0.205 45.315 45.100 0.018 0.000 0.670 514 G HN 1.074 nan 8.290 nan 0.000 0.528 515 L N 0.333 121.571 121.223 0.025 0.000 2.584 515 L HA 0.164 4.553 4.340 0.081 0.000 0.272 515 L C 1.468 178.337 176.870 -0.002 0.000 1.195 515 L CA 0.630 55.476 54.840 0.010 0.000 0.920 515 L CB 0.642 42.693 42.059 -0.014 0.000 1.173 515 L HN 0.479 nan 8.230 nan 0.000 0.489 516 Q N 4.251 124.062 119.800 0.019 0.000 2.394 516 Q HA 0.207 4.596 4.340 0.081 0.000 0.218 516 Q C -0.773 175.226 176.000 -0.002 0.000 0.907 516 Q CA 0.172 55.979 55.803 0.007 0.000 0.919 516 Q CB 0.912 29.662 28.738 0.020 0.000 1.051 516 Q HN 0.541 nan 8.270 nan 0.000 0.538 517 L N -0.129 121.111 121.223 0.029 0.000 2.611 517 L HA 0.367 4.756 4.340 0.081 0.000 0.260 517 L C -1.875 175.027 176.870 0.054 0.000 0.924 517 L CA -0.653 54.204 54.840 0.027 0.000 0.901 517 L CB 2.333 44.414 42.059 0.037 0.000 1.369 517 L HN -0.282 nan 8.230 nan 0.000 0.415 518 V N 5.344 125.242 119.914 -0.027 0.000 2.347 518 V HA 0.454 4.623 4.120 0.081 0.000 0.280 518 V C -0.211 175.927 176.094 0.073 0.000 1.021 518 V CA -0.704 61.579 62.300 -0.028 0.000 0.847 518 V CB 1.618 33.277 31.823 -0.274 0.000 0.990 518 V HN 0.514 nan 8.190 nan 0.000 0.444 519 V N 6.385 126.419 119.914 0.199 0.000 2.432 519 V HA 0.263 4.432 4.120 0.081 0.000 0.271 519 V C 0.123 176.345 176.094 0.214 0.000 1.046 519 V CA -0.218 62.216 62.300 0.224 0.000 0.945 519 V CB 1.494 33.524 31.823 0.344 0.000 0.992 519 V HN 0.603 nan 8.190 nan 0.000 0.471 520 V N 7.268 127.309 119.914 0.212 0.000 2.357 520 V HA 0.446 4.615 4.120 0.081 0.000 0.284 520 V C -0.007 176.228 176.094 0.236 0.000 1.018 520 V CA -0.392 62.082 62.300 0.289 0.000 0.841 520 V CB 1.562 33.587 31.823 0.336 0.000 0.991 520 V HN 0.662 nan 8.190 nan 0.000 0.437 521 I N 6.486 127.187 120.570 0.218 0.000 2.315 521 I HA 0.409 4.627 4.170 0.081 0.000 0.291 521 I C -0.347 175.884 176.117 0.191 0.000 1.006 521 I CA -0.081 61.293 61.300 0.124 0.000 1.265 521 I CB 0.927 38.937 38.000 0.016 0.000 1.387 521 I HN 0.348 nan 8.210 nan 0.000 0.475 522 L N 8.185 129.489 121.223 0.136 0.000 2.334 522 L HA 0.470 4.859 4.340 0.081 0.000 0.273 522 L C -1.629 175.287 176.870 0.075 0.000 1.013 522 L CA -1.523 53.397 54.840 0.134 0.000 0.816 522 L CB 1.960 44.090 42.059 0.119 0.000 1.278 522 L HN 0.359 nan 8.230 nan 0.000 0.431 523 P HA 0.105 nan 4.420 nan 0.000 0.241 523 P C 0.496 177.807 177.300 0.019 0.000 1.191 523 P CA 0.595 63.719 63.100 0.041 0.000 0.771 523 P CB 0.902 32.633 31.700 0.052 0.000 0.929 524 G N -0.585 108.226 108.800 0.018 0.000 2.373 524 G HA2 -0.033 3.976 3.960 0.081 0.000 0.250 524 G HA3 -0.033 3.976 3.960 0.081 0.000 0.250 524 G C -1.445 173.448 174.900 -0.011 0.000 1.304 524 G CA -0.799 44.298 45.100 -0.004 0.000 0.948 524 G HN -0.185 nan 8.290 nan 0.000 0.474 525 K N 1.150 121.535 120.400 -0.025 0.000 2.453 525 K HA 0.447 4.816 4.320 0.081 0.000 0.280 525 K C -0.190 176.407 176.600 -0.005 0.000 1.045 525 K CA 1.001 57.270 56.287 -0.030 0.000 1.059 525 K CB 0.576 33.058 32.500 -0.031 0.000 0.901 525 K HN 0.894 nan 8.250 nan 0.000 0.475 526 T N 2.864 117.422 114.554 0.008 0.000 3.047 526 T HA 0.243 4.642 4.350 0.081 0.000 0.340 526 T C -2.214 172.502 174.700 0.027 0.000 1.421 526 T CA -1.271 60.839 62.100 0.017 0.000 1.090 526 T CB 1.237 70.116 68.868 0.018 0.000 1.292 526 T HN 0.154 nan 8.240 nan 0.000 0.480 527 P HA -0.096 nan 4.420 nan 0.000 0.217 527 P C 1.723 179.001 177.300 -0.037 0.000 1.148 527 P CA 0.845 63.943 63.100 -0.003 0.000 0.834 527 P CB -0.068 31.621 31.700 -0.018 0.000 0.783 528 V N -1.304 118.560 119.914 -0.084 0.000 2.453 528 V HA -0.283 3.886 4.120 0.081 0.000 0.252 528 V C 2.336 178.318 176.094 -0.188 0.000 1.068 528 V CA 1.745 63.907 62.300 -0.230 0.000 1.070 528 V CB -1.386 30.203 31.823 -0.391 0.000 0.664 528 V HN 0.070 nan 8.190 nan 0.000 0.461 529 Y N 1.451 121.664 120.300 -0.146 0.000 2.070 529 Y HA -0.308 4.288 4.550 0.077 0.000 0.280 529 Y C 2.459 178.317 175.900 -0.071 0.000 1.148 529 Y CA 2.159 60.205 58.100 -0.090 0.000 1.125 529 Y CB -0.571 37.861 38.460 -0.048 0.000 0.975 529 Y HN 0.154 nan 8.280 nan 0.000 0.492 530 A N -0.206 122.624 122.820 0.016 0.000 1.940 530 A HA -0.252 4.117 4.320 0.081 0.000 0.219 530 A C 2.065 179.565 177.584 -0.140 0.000 1.176 530 A CA 2.006 54.006 52.037 -0.061 0.000 0.631 530 A CB -0.863 18.156 19.000 0.032 0.000 0.814 530 A HN 0.608 nan 8.150 nan 0.000 0.446 531 E N -0.175 119.936 120.200 -0.148 0.000 2.106 531 E HA -0.094 4.305 4.350 0.081 0.000 0.192 531 E C 1.758 178.234 176.600 -0.207 0.000 0.984 531 E CA 1.362 57.661 56.400 -0.168 0.000 0.806 531 E CB -0.366 29.223 29.700 -0.185 0.000 0.750 531 E HN 0.234 nan 8.360 nan 0.000 0.458 532 V N 0.974 120.734 119.914 -0.257 0.000 2.343 532 V HA -0.228 3.941 4.120 0.081 0.000 0.247 532 V C 2.220 178.280 176.094 -0.057 0.000 1.051 532 V CA 1.885 64.098 62.300 -0.146 0.000 1.036 532 V CB -0.409 31.341 31.823 -0.123 0.000 0.654 532 V HN 0.208 nan 8.190 nan 0.000 0.451 533 K N -0.099 120.168 120.400 -0.222 0.000 2.103 533 K HA -0.087 4.282 4.320 0.081 0.000 0.204 533 K C 2.199 178.749 176.600 -0.083 0.000 1.052 533 K CA 1.028 57.205 56.287 -0.184 0.000 0.945 533 K CB -0.499 31.811 32.500 -0.316 0.000 0.722 533 K HN 0.359 nan 8.250 nan 0.000 0.443 534 R N 1.108 121.557 120.500 -0.085 0.000 2.091 534 R HA -0.107 4.282 4.340 0.081 0.000 0.238 534 R C 2.023 178.312 176.300 -0.017 0.000 1.136 534 R CA 1.340 57.412 56.100 -0.046 0.000 0.959 534 R CB -0.087 30.181 30.300 -0.053 0.000 0.856 534 R HN -0.059 nan 8.270 nan 0.000 0.437 535 V N -0.021 119.889 119.914 -0.008 0.000 2.255 535 V HA -0.080 4.089 4.120 0.081 0.000 0.243 535 V C 2.458 178.623 176.094 0.118 0.000 1.038 535 V CA 1.999 64.329 62.300 0.050 0.000 1.008 535 V CB -0.869 30.974 31.823 0.032 0.000 0.645 535 V HN 0.631 nan 8.190 nan 0.000 0.449 536 G N -0.708 108.195 108.800 0.171 0.000 2.408 536 G HA2 -0.214 3.795 3.960 0.081 0.000 0.217 536 G HA3 -0.214 3.795 3.960 0.081 0.000 0.217 536 G C 1.216 176.137 174.900 0.035 0.000 1.150 536 G CA 1.040 46.208 45.100 0.114 0.000 0.776 536 G HN 0.493 nan 8.290 nan 0.000 0.542 537 D N -0.667 119.743 120.400 0.017 0.000 2.277 537 D HA 0.069 4.758 4.640 0.081 0.000 0.209 537 D C 2.294 178.596 176.300 0.002 0.000 0.970 537 D CA 0.957 54.957 54.000 -0.000 0.000 0.874 537 D CB 0.186 40.978 40.800 -0.013 0.000 0.982 537 D HN 0.241 nan 8.370 nan 0.000 0.504 538 T N -0.835 113.722 114.554 0.005 0.000 2.985 538 T HA 0.169 4.568 4.350 0.081 0.000 0.254 538 T C 1.692 176.397 174.700 0.008 0.000 1.021 538 T CA 0.024 62.126 62.100 0.003 0.000 0.957 538 T CB 1.195 70.062 68.868 -0.002 0.000 1.047 538 T HN -0.098 nan 8.240 nan 0.000 0.511 539 V N 0.295 120.220 119.914 0.018 0.000 2.870 539 V HA 0.270 4.439 4.120 0.081 0.000 0.232 539 V C 1.430 177.540 176.094 0.026 0.000 1.161 539 V CA 0.280 62.593 62.300 0.021 0.000 1.204 539 V CB 0.057 31.896 31.823 0.026 0.000 1.003 539 V HN 0.192 nan 8.190 nan 0.000 0.499 540 L N 0.990 122.238 121.223 0.041 0.000 2.585 540 L HA 0.495 4.884 4.340 0.081 0.000 0.226 540 L C 1.443 178.322 176.870 0.015 0.000 1.113 540 L CA 1.037 55.899 54.840 0.036 0.000 0.876 540 L CB -0.775 41.323 42.059 0.065 0.000 1.072 540 L HN 0.560 nan 8.230 nan 0.000 0.468 541 G N 1.035 109.842 108.800 0.011 0.000 2.367 541 G HA2 -0.310 3.699 3.960 0.081 0.000 0.295 541 G HA3 -0.310 3.699 3.960 0.081 0.000 0.295 541 G C 0.036 174.926 174.900 -0.018 0.000 1.019 541 G CA 0.360 45.457 45.100 -0.004 0.000 1.224 541 G HN 0.259 nan 8.290 nan 0.000 0.510 542 M N 0.458 120.043 119.600 -0.024 0.000 2.253 542 M HA 0.607 5.136 4.480 0.081 0.000 0.314 542 M C 0.439 176.696 176.300 -0.071 0.000 1.019 542 M CA -0.600 54.662 55.300 -0.063 0.000 0.932 542 M CB 2.346 34.880 32.600 -0.111 0.000 1.606 542 M HN 0.577 nan 8.290 nan 0.000 0.430 543 A N 2.599 125.378 122.820 -0.068 0.000 2.484 543 A HA 0.487 4.855 4.320 0.081 0.000 0.268 543 A C 0.295 177.836 177.584 -0.072 0.000 1.114 543 A CA -0.015 51.988 52.037 -0.057 0.000 0.780 543 A CB -0.425 18.547 19.000 -0.047 0.000 1.061 543 A HN 0.808 nan 8.150 nan 0.000 0.505 544 T N 0.429 114.952 114.554 -0.051 0.000 2.908 544 T HA 0.667 5.066 4.350 0.081 0.000 0.290 544 T C -0.701 174.008 174.700 0.014 0.000 1.034 544 T CA -0.764 61.313 62.100 -0.037 0.000 1.010 544 T CB 1.794 70.643 68.868 -0.030 0.000 1.068 544 T HN 0.597 nan 8.240 nan 0.000 0.481 545 Q N 0.983 120.812 119.800 0.050 0.000 2.295 545 Q HA 0.486 4.875 4.340 0.081 0.000 0.259 545 Q C -1.417 174.656 176.000 0.122 0.000 0.966 545 Q CA -0.452 55.399 55.803 0.080 0.000 0.763 545 Q CB 0.869 29.645 28.738 0.062 0.000 1.283 545 Q HN 1.000 nan 8.270 nan 0.000 0.445 546 C N 2.824 122.215 119.300 0.152 0.000 2.539 546 C HA 0.870 5.379 4.460 0.081 0.000 0.392 546 C C -0.179 174.894 174.990 0.137 0.000 1.269 546 C CA -0.442 58.684 59.018 0.180 0.000 2.250 546 C CB 0.204 28.115 27.740 0.285 0.000 2.584 546 C HN 0.656 nan 8.230 nan 0.000 0.589 547 V N 3.158 123.135 119.914 0.105 0.000 2.888 547 V HA 0.330 4.498 4.120 0.081 0.000 0.309 547 V C -0.839 175.261 176.094 0.010 0.000 1.114 547 V CA -0.799 61.530 62.300 0.048 0.000 0.940 547 V CB 1.684 33.513 31.823 0.009 0.000 1.021 547 V HN 0.738 nan 8.190 nan 0.000 0.426 548 Q N 3.012 122.807 119.800 -0.008 0.000 2.332 548 Q HA 0.230 4.619 4.340 0.081 0.000 0.263 548 Q C 1.102 177.062 176.000 -0.066 0.000 0.979 548 Q CA -0.132 55.658 55.803 -0.022 0.000 0.885 548 Q CB 1.079 29.805 28.738 -0.020 0.000 1.218 548 Q HN 0.908 nan 8.270 nan 0.000 0.405 549 M N 3.724 123.292 119.600 -0.053 0.000 2.106 549 M HA -0.276 4.253 4.480 0.081 0.000 0.259 549 M C 1.750 177.982 176.300 -0.113 0.000 1.068 549 M CA 2.021 57.270 55.300 -0.085 0.000 1.100 549 M CB -0.074 32.500 32.600 -0.044 0.000 1.351 549 M HN 0.622 nan 8.290 nan 0.000 0.404 550 K N -0.623 119.730 120.400 -0.078 0.000 2.209 550 K HA -0.166 4.203 4.320 0.081 0.000 0.204 550 K C 0.890 177.455 176.600 -0.059 0.000 1.048 550 K CA 2.121 58.367 56.287 -0.069 0.000 0.940 550 K CB -0.830 31.646 32.500 -0.040 0.000 0.729 550 K HN 0.566 nan 8.250 nan 0.000 0.451 551 N N 0.571 119.234 118.700 -0.061 0.000 2.467 551 N HA -0.011 4.778 4.740 0.081 0.000 0.184 551 N C 1.139 176.608 175.510 -0.068 0.000 1.106 551 N CA 0.021 53.054 53.050 -0.028 0.000 0.892 551 N CB 0.522 39.009 38.487 0.001 0.000 0.969 551 N HN -0.031 nan 8.380 nan 0.000 0.454 552 V N 0.647 120.438 119.914 -0.205 0.000 2.825 552 V HA -0.059 4.110 4.120 0.081 0.000 0.246 552 V C 1.966 178.022 176.094 -0.064 0.000 1.068 552 V CA 1.101 63.204 62.300 -0.329 0.000 1.088 552 V CB -0.043 31.466 31.823 -0.523 0.000 0.733 552 V HN 0.237 nan 8.190 nan 0.000 0.468 553 Q N 0.428 120.160 119.800 -0.113 0.000 2.083 553 Q HA 0.026 4.415 4.340 0.081 0.000 0.198 553 Q C 0.575 176.630 176.000 0.091 0.000 0.969 553 Q CA 0.985 56.703 55.803 -0.142 0.000 0.838 553 Q CB 0.145 28.694 28.738 -0.315 0.000 0.900 553 Q HN 0.500 nan 8.270 nan 0.000 0.436 554 R N 1.077 121.610 120.500 0.055 0.000 2.473 554 R HA 0.241 4.629 4.340 0.081 0.000 0.303 554 R C -0.910 175.444 176.300 0.089 0.000 1.002 554 R CA -0.247 55.905 56.100 0.086 0.000 0.884 554 R CB 1.657 31.990 30.300 0.056 0.000 1.173 554 R HN 0.073 nan 8.270 nan 0.000 0.464 555 T N -0.752 113.879 114.554 0.129 0.000 2.918 555 T HA 0.538 4.937 4.350 0.081 0.000 0.283 555 T C 0.505 175.261 174.700 0.093 0.000 1.001 555 T CA -0.552 61.634 62.100 0.143 0.000 1.041 555 T CB 1.738 70.728 68.868 0.202 0.000 1.028 555 T HN 0.554 nan 8.240 nan 0.000 0.511 556 T N -1.367 113.235 114.554 0.080 0.000 2.906 556 T HA 0.554 4.953 4.350 0.081 0.000 0.295 556 T C -2.434 172.294 174.700 0.047 0.000 1.075 556 T CA -1.982 60.150 62.100 0.053 0.000 1.005 556 T CB 1.591 70.483 68.868 0.040 0.000 1.136 556 T HN 0.260 nan 8.240 nan 0.000 0.498 557 P HA -0.068 nan 4.420 nan 0.000 0.220 557 P C 1.535 178.846 177.300 0.019 0.000 1.148 557 P CA 0.879 63.990 63.100 0.019 0.000 0.803 557 P CB 0.185 31.890 31.700 0.008 0.000 0.782 558 Q N -0.237 119.576 119.800 0.021 0.000 2.046 558 Q HA -0.127 4.262 4.340 0.081 0.000 0.200 558 Q C 1.891 177.910 176.000 0.031 0.000 0.975 558 Q CA 2.414 58.228 55.803 0.019 0.000 0.836 558 Q CB -0.550 28.197 28.738 0.015 0.000 0.896 558 Q HN 0.263 nan 8.270 nan 0.000 0.428 559 T N -1.338 113.243 114.554 0.045 0.000 2.985 559 T HA -0.021 4.378 4.350 0.081 0.000 0.266 559 T C 1.835 176.586 174.700 0.085 0.000 1.076 559 T CA 0.736 62.873 62.100 0.061 0.000 1.135 559 T CB -0.247 68.660 68.868 0.066 0.000 0.890 559 T HN 0.222 nan 8.240 nan 0.000 0.480 560 L N 1.403 122.676 121.223 0.082 0.000 2.027 560 L HA -0.041 4.348 4.340 0.081 0.000 0.206 560 L C 3.188 180.083 176.870 0.042 0.000 1.074 560 L CA 1.389 56.272 54.840 0.072 0.000 0.745 560 L CB -0.751 41.326 42.059 0.030 0.000 0.898 560 L HN 0.353 nan 8.230 nan 0.000 0.433 561 S N 0.152 115.869 115.700 0.029 0.000 2.370 561 S HA -0.235 4.284 4.470 0.081 0.000 0.226 561 S C 1.695 176.319 174.600 0.040 0.000 1.033 561 S CA 2.025 60.238 58.200 0.022 0.000 1.011 561 S CB -0.482 62.720 63.200 0.003 0.000 0.852 561 S HN 0.495 nan 8.310 nan 0.000 0.457 562 N N 0.383 119.109 118.700 0.044 0.000 2.104 562 N HA -0.117 4.672 4.740 0.081 0.000 0.190 562 N C 1.734 177.282 175.510 0.063 0.000 1.024 562 N CA 1.434 54.514 53.050 0.050 0.000 0.853 562 N CB -0.266 38.249 38.487 0.047 0.000 1.008 562 N HN 0.306 nan 8.380 nan 0.000 0.424 563 L N 0.984 122.250 121.223 0.072 0.000 2.056 563 L HA -0.066 4.323 4.340 0.081 0.000 0.207 563 L C 2.101 179.006 176.870 0.058 0.000 1.078 563 L CA 1.472 56.360 54.840 0.079 0.000 0.749 563 L CB -0.615 41.517 42.059 0.121 0.000 0.901 563 L HN 0.228 nan 8.230 nan 0.000 0.433 564 C N -0.543 118.787 119.300 0.050 0.000 2.413 564 C HA -0.174 4.335 4.460 0.081 0.000 0.276 564 C C 2.736 177.796 174.990 0.116 0.000 1.248 564 C CA 1.013 60.065 59.018 0.057 0.000 1.742 564 C CB -1.171 26.611 27.740 0.071 0.000 2.017 564 C HN 0.580 nan 8.230 nan 0.000 0.481 565 L N 0.440 121.747 121.223 0.140 0.000 2.017 565 L HA -0.174 4.215 4.340 0.081 0.000 0.208 565 L C 2.635 179.569 176.870 0.106 0.000 1.073 565 L CA 1.613 56.562 54.840 0.181 0.000 0.745 565 L CB -0.583 41.560 42.059 0.139 0.000 0.894 565 L HN 0.346 nan 8.230 nan 0.000 0.432 566 K N 0.105 120.550 120.400 0.075 0.000 2.097 566 K HA -0.137 4.232 4.320 0.081 0.000 0.206 566 K C 2.082 178.701 176.600 0.032 0.000 1.049 566 K CA 1.309 57.630 56.287 0.056 0.000 0.933 566 K CB -0.188 32.348 32.500 0.060 0.000 0.717 566 K HN 0.258 nan 8.250 nan 0.000 0.442 567 I N 1.458 122.039 120.570 0.018 0.000 2.252 567 I HA -0.283 3.936 4.170 0.081 0.000 0.245 567 I C 2.436 178.523 176.117 -0.051 0.000 1.102 567 I CA 0.865 62.152 61.300 -0.021 0.000 1.385 567 I CB -0.339 37.632 38.000 -0.048 0.000 1.064 567 I HN 0.299 nan 8.210 nan 0.000 0.414 568 N N 0.927 119.590 118.700 -0.061 0.000 2.120 568 N HA -0.183 4.605 4.740 0.081 0.000 0.188 568 N C 2.065 177.529 175.510 -0.076 0.000 1.024 568 N CA 1.772 54.727 53.050 -0.158 0.000 0.852 568 N CB 0.054 38.323 38.487 -0.364 0.000 1.003 568 N HN 0.305 nan 8.380 nan 0.000 0.424 569 V N 0.842 120.749 119.914 -0.011 0.000 2.358 569 V HA -0.140 4.029 4.120 0.081 0.000 0.246 569 V C 2.092 178.183 176.094 -0.004 0.000 1.047 569 V CA 1.567 63.883 62.300 0.027 0.000 1.035 569 V CB -0.417 31.432 31.823 0.044 0.000 0.658 569 V HN 0.206 nan 8.190 nan 0.000 0.452 570 K N -0.569 119.820 120.400 -0.017 0.000 2.097 570 K HA -0.016 4.353 4.320 0.081 0.000 0.206 570 K C 0.642 177.205 176.600 -0.061 0.000 1.049 570 K CA 0.946 57.217 56.287 -0.028 0.000 0.933 570 K CB -0.155 32.334 32.500 -0.018 0.000 0.717 570 K HN 0.359 nan 8.250 nan 0.000 0.442 571 L N 0.000 121.170 121.223 -0.089 0.000 2.949 571 L HA 0.000 4.389 4.340 0.081 0.000 0.249 571 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 571 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 571 L HN 0.000 nan 8.230 nan 0.000 0.502