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 2uwm_1_A DATA FIRST_RESID 441 DATA SEQUENCE QAWWQAVTRA LEEFHSRYPL RPGLAREELR SRYFSRLPAR VYQALLEEWS DATA SEQUENCE REGRLQLAAN TVALAGFTPS FSETQKKLLK DLEDKYRVSR WQPPSFKEVA DATA SEQUENCE GSFNLDPSEL EELLHYLVRE GVLVKINDEF YWHRQALGEA REVIKNLAST DATA SEQUENCE GPFGLAEARD ALGSSRKYVL PLLEYLDQVK FTRRVGDKRV VVG 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 441 Q HA 0.000 nan 4.340 nan 0.000 0.214 441 Q C 0.000 176.066 176.000 0.110 0.000 1.003 441 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 441 Q CB 0.000 28.823 28.738 0.142 0.000 1.108 442 A N 0.719 123.609 122.820 0.117 0.000 6.647 442 A HA -0.241 4.079 4.320 0.001 0.000 0.236 442 A C 0.283 178.071 177.584 0.339 0.000 2.220 442 A CA 1.193 53.300 52.037 0.116 0.000 0.695 442 A CB -1.259 17.715 19.000 -0.042 0.000 0.942 442 A HN 0.905 nan 8.150 nan 0.000 0.371 443 W N -3.322 118.091 121.300 0.189 0.000 1.592 443 W HA -0.327 4.333 4.660 0.001 0.000 0.309 443 W C 2.009 178.695 176.519 0.279 0.000 1.818 443 W CA 2.402 59.946 57.345 0.332 0.000 2.211 443 W CB -2.177 27.675 29.460 0.653 0.000 0.944 443 W HN 1.164 nan 8.180 nan 0.000 0.454 444 W N 1.069 122.555 121.300 0.309 0.000 2.335 444 W HA -0.254 4.407 4.660 0.001 0.000 0.311 444 W C 2.098 178.510 176.519 -0.178 0.000 1.213 444 W CA 2.119 59.335 57.345 -0.216 0.000 1.274 444 W CB -0.628 28.679 29.460 -0.256 0.000 1.148 444 W HN 0.047 nan 8.180 nan 0.000 0.498 445 Q N 0.453 120.141 119.800 -0.186 0.000 2.084 445 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 445 Q C 2.456 178.265 176.000 -0.319 0.000 0.978 445 Q CA 2.003 57.625 55.803 -0.301 0.000 0.844 445 Q CB -0.986 27.699 28.738 -0.089 0.000 0.898 445 Q HN 0.396 nan 8.270 nan 0.000 0.426 446 A N 0.091 122.777 122.820 -0.223 0.000 1.940 446 A HA -0.135 4.185 4.320 0.001 0.000 0.219 446 A C 2.412 179.676 177.584 -0.534 0.000 1.176 446 A CA 1.540 53.370 52.037 -0.345 0.000 0.631 446 A CB -0.601 18.176 19.000 -0.372 0.000 0.814 446 A HN 0.220 nan 8.150 nan 0.000 0.446 447 V N 0.437 120.055 119.914 -0.494 0.000 2.323 447 V HA -0.222 3.898 4.120 0.001 0.000 0.244 447 V C 3.032 178.778 176.094 -0.580 0.000 1.041 447 V CA 2.464 64.477 62.300 -0.478 0.000 1.025 447 V CB -1.215 30.394 31.823 -0.356 0.000 0.656 447 V HN 0.841 nan 8.190 nan 0.000 0.451 448 T N -0.568 113.454 114.554 -0.887 0.000 2.684 448 T HA -0.302 4.049 4.350 0.001 0.000 0.267 448 T C 2.023 176.497 174.700 -0.376 0.000 1.036 448 T CA 1.605 63.269 62.100 -0.726 0.000 1.148 448 T CB -0.496 67.867 68.868 -0.843 0.000 0.863 448 T HN 0.358 nan 8.240 nan 0.000 0.436 449 R N 2.428 122.733 120.500 -0.325 0.000 2.094 449 R HA -0.072 4.268 4.340 0.001 0.000 0.239 449 R C 2.641 178.864 176.300 -0.128 0.000 1.137 449 R CA 2.145 58.135 56.100 -0.184 0.000 0.943 449 R CB -1.262 28.945 30.300 -0.154 0.000 0.850 449 R HN 0.494 nan 8.270 nan 0.000 0.433 450 A N 1.391 124.124 122.820 -0.145 0.000 1.908 450 A HA -0.116 4.204 4.320 0.001 0.000 0.218 450 A C 2.530 180.085 177.584 -0.050 0.000 1.181 450 A CA 1.491 53.514 52.037 -0.023 0.000 0.627 450 A CB -0.508 18.515 19.000 0.037 0.000 0.818 450 A HN 0.383 nan 8.150 nan 0.000 0.445 451 L N -1.279 119.847 121.223 -0.162 0.000 2.095 451 L HA -0.124 4.216 4.340 0.001 0.000 0.204 451 L C 2.589 179.320 176.870 -0.231 0.000 1.080 451 L CA 1.303 55.981 54.840 -0.268 0.000 0.759 451 L CB -0.622 41.277 42.059 -0.266 0.000 0.914 451 L HN 0.459 nan 8.230 nan 0.000 0.439 452 E N 0.130 120.279 120.200 -0.085 0.000 2.085 452 E HA -0.298 4.052 4.350 0.001 0.000 0.194 452 E C 2.030 178.631 176.600 0.003 0.000 0.994 452 E CA 1.482 57.889 56.400 0.012 0.000 0.801 452 E CB 0.020 29.713 29.700 -0.012 0.000 0.743 452 E HN 0.426 nan 8.360 nan 0.000 0.453 453 E N 0.117 120.305 120.200 -0.021 0.000 2.051 453 E HA -0.222 4.128 4.350 0.001 0.000 0.192 453 E C 1.881 178.471 176.600 -0.018 0.000 0.991 453 E CA 1.021 57.412 56.400 -0.015 0.000 0.799 453 E CB -0.167 29.535 29.700 0.005 0.000 0.748 453 E HN 0.217 nan 8.360 nan 0.000 0.449 454 F N 1.071 120.940 119.950 -0.136 0.000 2.102 454 F HA -0.236 4.292 4.527 0.001 0.000 0.298 454 F C 2.375 178.120 175.800 -0.090 0.000 1.105 454 F CA 1.887 59.830 58.000 -0.095 0.000 1.239 454 F CB -0.149 38.742 39.000 -0.181 0.000 0.991 454 F HN 0.162 nan 8.300 nan 0.000 0.474 455 H N -0.787 118.326 119.070 0.073 0.000 2.387 455 H HA -0.118 4.439 4.556 0.001 0.000 0.299 455 H C 2.632 177.937 175.328 -0.038 0.000 1.090 455 H CA 1.492 57.477 56.048 -0.106 0.000 1.332 455 H CB -0.951 28.678 29.762 -0.221 0.000 1.386 455 H HN 0.371 nan 8.280 nan 0.000 0.516 456 S N 0.408 116.146 115.700 0.064 0.000 2.406 456 S HA -0.106 4.364 4.470 0.001 0.000 0.228 456 S C 2.206 176.733 174.600 -0.122 0.000 1.020 456 S CA 0.820 59.019 58.200 -0.000 0.000 0.965 456 S CB 0.194 63.389 63.200 -0.009 0.000 0.798 456 S HN 0.323 nan 8.310 nan 0.000 0.488 457 R N -0.527 119.807 120.500 -0.276 0.000 2.093 457 R HA 0.099 4.439 4.340 0.001 0.000 0.224 457 R C -0.074 175.831 176.300 -0.659 0.000 1.101 457 R CA 0.884 56.656 56.100 -0.547 0.000 0.979 457 R CB 0.003 29.795 30.300 -0.847 0.000 0.877 457 R HN 0.583 nan 8.270 nan 0.000 0.441 458 Y N 0.257 120.366 120.300 -0.317 0.000 2.638 458 Y HA 0.321 4.871 4.550 0.001 0.000 0.367 458 Y C -1.810 174.065 175.900 -0.041 0.000 1.001 458 Y CA -2.142 55.785 58.100 -0.289 0.000 1.133 458 Y CB 1.679 39.729 38.460 -0.683 0.000 1.199 458 Y HN 0.146 nan 8.280 nan 0.000 0.642 459 P HA -0.056 nan 4.420 nan 0.000 0.237 459 P C 0.553 177.945 177.300 0.153 0.000 1.178 459 P CA 1.073 64.319 63.100 0.244 0.000 0.766 459 P CB 0.546 32.304 31.700 0.096 0.000 0.876 460 L N -1.217 120.036 121.223 0.050 0.000 2.910 460 L HA 0.282 4.622 4.340 0.001 0.000 0.252 460 L C 0.990 178.009 176.870 0.249 0.000 1.195 460 L CA -0.226 54.511 54.840 -0.170 0.000 1.003 460 L CB 0.114 41.994 42.059 -0.299 0.000 1.328 460 L HN -0.167 nan 8.230 nan 0.000 0.540 461 R N 0.697 121.435 120.500 0.396 0.000 2.668 461 R HA 0.314 4.655 4.340 0.001 0.000 0.279 461 R C -1.578 175.069 176.300 0.579 0.000 0.976 461 R CA -1.714 54.643 56.100 0.429 0.000 0.978 461 R CB 1.325 31.790 30.300 0.275 0.000 1.133 461 R HN -0.247 nan 8.270 nan 0.000 0.484 462 P HA -0.007 nan 4.420 nan 0.000 0.223 462 P C 0.245 177.717 177.300 0.287 0.000 1.151 462 P CA 0.878 64.093 63.100 0.191 0.000 0.787 462 P CB 0.521 31.995 31.700 -0.376 0.000 0.788 463 G N -1.030 107.869 108.800 0.165 0.000 2.359 463 G HA2 0.237 4.198 3.960 0.001 0.000 0.293 463 G HA3 0.237 4.198 3.960 0.001 0.000 0.293 463 G C -2.255 172.294 174.900 -0.585 0.000 1.300 463 G CA -0.797 44.259 45.100 -0.072 0.000 0.888 463 G HN 0.206 nan 8.290 nan 0.000 0.541 464 L N 1.394 122.036 121.223 -0.968 0.000 2.305 464 L HA 0.772 5.113 4.340 0.001 0.000 0.281 464 L C 1.113 177.703 176.870 -0.467 0.000 1.085 464 L CA 0.199 54.331 54.840 -1.180 0.000 0.813 464 L CB 0.807 42.287 42.059 -0.965 0.000 1.157 464 L HN 1.589 nan 8.230 nan 0.000 0.436 465 A N 5.428 128.056 122.820 -0.320 0.000 2.546 465 A HA 0.100 4.421 4.320 0.001 0.000 0.243 465 A C 1.338 178.890 177.584 -0.054 0.000 1.063 465 A CA 0.202 52.160 52.037 -0.132 0.000 0.757 465 A CB -0.134 18.818 19.000 -0.080 0.000 0.991 465 A HN 0.960 nan 8.150 nan 0.000 0.503 466 R N 1.126 121.632 120.500 0.010 0.000 2.113 466 R HA -0.156 4.185 4.340 0.001 0.000 0.244 466 R C 1.079 177.474 176.300 0.160 0.000 1.142 466 R CA 1.838 58.013 56.100 0.126 0.000 0.953 466 R CB -0.061 30.317 30.300 0.131 0.000 0.860 466 R HN 0.793 nan 8.270 nan 0.000 0.438 467 E N 0.166 120.408 120.200 0.070 0.000 2.427 467 E HA -0.094 4.257 4.350 0.001 0.000 0.196 467 E C 1.576 178.163 176.600 -0.022 0.000 1.028 467 E CA 0.546 56.956 56.400 0.015 0.000 0.864 467 E CB 0.151 29.855 29.700 0.006 0.000 0.813 467 E HN 0.306 nan 8.360 nan 0.000 0.514 468 E N 0.367 120.560 120.200 -0.012 0.000 2.122 468 E HA -0.054 4.297 4.350 0.001 0.000 0.190 468 E C 2.022 178.620 176.600 -0.003 0.000 0.977 468 E CA 0.098 56.481 56.400 -0.029 0.000 0.820 468 E CB -0.139 29.540 29.700 -0.036 0.000 0.770 468 E HN 0.150 nan 8.360 nan 0.000 0.462 469 L N 1.605 122.874 121.223 0.076 0.000 2.079 469 L HA -0.134 4.206 4.340 0.001 0.000 0.210 469 L C 2.359 179.382 176.870 0.256 0.000 1.081 469 L CA 1.705 56.690 54.840 0.241 0.000 0.752 469 L CB -0.332 41.925 42.059 0.330 0.000 0.896 469 L HN -0.033 nan 8.230 nan 0.000 0.433 470 R N -0.709 119.793 120.500 0.004 0.000 2.055 470 R HA -0.120 4.221 4.340 0.001 0.000 0.228 470 R C 2.417 178.610 176.300 -0.179 0.000 1.143 470 R CA 1.597 57.505 56.100 -0.321 0.000 0.945 470 R CB -0.452 29.425 30.300 -0.705 0.000 0.841 470 R HN 0.613 nan 8.270 nan 0.000 0.429 471 S N 0.118 115.726 115.700 -0.154 0.000 2.469 471 S HA -0.145 4.325 4.470 0.001 0.000 0.238 471 S C 1.994 176.477 174.600 -0.194 0.000 0.998 471 S CA 1.045 59.157 58.200 -0.146 0.000 0.957 471 S CB -0.222 62.913 63.200 -0.109 0.000 0.764 471 S HN 0.361 nan 8.310 nan 0.000 0.514 472 R N -0.959 119.388 120.500 -0.256 0.000 2.100 472 R HA 0.132 4.473 4.340 0.001 0.000 0.220 472 R C 1.182 177.025 176.300 -0.761 0.000 1.091 472 R CA 1.125 56.922 56.100 -0.504 0.000 0.986 472 R CB 0.021 29.968 30.300 -0.588 0.000 0.888 472 R HN 0.606 nan 8.270 nan 0.000 0.444 473 Y N -2.371 117.745 120.300 -0.307 0.000 2.817 473 Y HA 0.198 4.749 4.550 0.001 0.000 0.257 473 Y C 0.557 176.068 175.900 -0.648 0.000 1.055 473 Y CA -0.427 57.323 58.100 -0.583 0.000 1.319 473 Y CB 0.318 38.176 38.460 -1.003 0.000 1.481 473 Y HN -0.160 nan 8.280 nan 0.000 0.471 474 F N 1.048 120.938 119.950 -0.101 0.000 2.974 474 F HA 0.214 4.741 4.527 0.001 0.000 0.292 474 F C 1.687 177.333 175.800 -0.257 0.000 1.209 474 F CA -0.193 57.654 58.000 -0.256 0.000 1.366 474 F CB -0.311 38.499 39.000 -0.316 0.000 1.033 474 F HN 0.029 nan 8.300 nan 0.000 0.516 475 S N -0.409 115.234 115.700 -0.095 0.000 2.414 475 S HA -0.072 4.399 4.470 0.001 0.000 0.227 475 S C 2.191 176.761 174.600 -0.051 0.000 1.022 475 S CA 0.276 58.420 58.200 -0.093 0.000 0.958 475 S CB -0.005 63.134 63.200 -0.102 0.000 0.797 475 S HN 0.284 nan 8.310 nan 0.000 0.493 476 R N 0.791 121.274 120.500 -0.028 0.000 2.090 476 R HA 0.262 4.602 4.340 0.001 0.000 0.228 476 R C 0.931 177.245 176.300 0.023 0.000 1.110 476 R CA 0.064 56.167 56.100 0.006 0.000 0.973 476 R CB -1.089 29.230 30.300 0.031 0.000 0.869 476 R HN 0.381 nan 8.270 nan 0.000 0.440 477 L N 4.339 125.576 121.223 0.024 0.000 2.453 477 L HA 0.112 4.453 4.340 0.001 0.000 0.272 477 L C -1.849 175.028 176.870 0.012 0.000 1.182 477 L CA -1.214 53.645 54.840 0.032 0.000 0.858 477 L CB 0.764 42.828 42.059 0.007 0.000 1.120 477 L HN -0.014 nan 8.230 nan 0.000 0.474 478 P HA 0.064 nan 4.420 nan 0.000 0.274 478 P C 0.122 177.439 177.300 0.029 0.000 1.260 478 P CA -0.235 62.877 63.100 0.019 0.000 0.793 478 P CB 0.522 32.237 31.700 0.025 0.000 1.048 479 A N 0.604 123.441 122.820 0.029 0.000 1.877 479 A HA -0.146 4.175 4.320 0.001 0.000 0.216 479 A C 1.532 179.167 177.584 0.085 0.000 1.186 479 A CA 1.262 53.336 52.037 0.062 0.000 0.620 479 A CB -0.872 18.153 19.000 0.042 0.000 0.822 479 A HN 0.507 nan 8.150 nan 0.000 0.443 480 R N -1.817 118.707 120.500 0.041 0.000 2.738 480 R HA 0.319 4.660 4.340 0.001 0.000 0.268 480 R C 0.932 177.239 176.300 0.010 0.000 1.062 480 R CA 0.953 57.063 56.100 0.016 0.000 1.158 480 R CB 0.382 30.686 30.300 0.006 0.000 1.046 480 R HN 0.474 nan 8.270 nan 0.000 0.493 481 V N 0.483 120.378 119.914 -0.031 0.000 0.441 481 V HA -0.430 3.690 4.120 0.001 0.000 0.092 481 V C 1.238 177.259 176.094 -0.121 0.000 2.557 481 V CA 2.108 64.372 62.300 -0.060 0.000 3.721 481 V CB -2.047 29.770 31.823 -0.010 0.000 0.992 481 V HN 0.921 nan 8.190 nan 0.000 1.042 482 Y N 1.757 121.937 120.300 -0.201 0.000 2.181 482 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 482 Y C 2.607 178.362 175.900 -0.241 0.000 1.146 482 Y CA 2.599 60.525 58.100 -0.290 0.000 1.164 482 Y CB -0.212 38.122 38.460 -0.209 0.000 0.982 482 Y HN 0.472 nan 8.280 nan 0.000 0.515 483 Q N 0.393 120.038 119.800 -0.257 0.000 2.050 483 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 483 Q C 2.591 178.411 176.000 -0.299 0.000 0.980 483 Q CA 1.686 57.318 55.803 -0.284 0.000 0.840 483 Q CB -1.191 27.478 28.738 -0.115 0.000 0.898 483 Q HN 0.604 nan 8.270 nan 0.000 0.424 484 A N 0.438 123.113 122.820 -0.242 0.000 2.015 484 A HA -0.124 4.197 4.320 0.001 0.000 0.219 484 A C 2.152 179.513 177.584 -0.372 0.000 1.163 484 A CA 0.940 52.833 52.037 -0.240 0.000 0.646 484 A CB -0.478 18.420 19.000 -0.171 0.000 0.806 484 A HN 0.264 nan 8.150 nan 0.000 0.448 485 L N -0.404 120.514 121.223 -0.509 0.000 2.056 485 L HA -0.079 4.261 4.340 0.001 0.000 0.207 485 L C 2.422 178.753 176.870 -0.898 0.000 1.078 485 L CA 1.485 55.816 54.840 -0.849 0.000 0.749 485 L CB -0.449 41.059 42.059 -0.919 0.000 0.901 485 L HN 0.402 nan 8.230 nan 0.000 0.433 486 L N -1.322 119.554 121.223 -0.579 0.000 2.056 486 L HA -0.153 4.187 4.340 0.001 0.000 0.207 486 L C 2.554 179.340 176.870 -0.140 0.000 1.078 486 L CA 1.019 55.710 54.840 -0.248 0.000 0.749 486 L CB -0.604 41.262 42.059 -0.320 0.000 0.901 486 L HN 0.264 nan 8.230 nan 0.000 0.433 487 E N 0.239 120.319 120.200 -0.200 0.000 2.150 487 E HA -0.236 4.115 4.350 0.001 0.000 0.193 487 E C 1.937 178.464 176.600 -0.122 0.000 0.985 487 E CA 1.045 57.371 56.400 -0.124 0.000 0.814 487 E CB 0.220 29.847 29.700 -0.122 0.000 0.752 487 E HN 0.356 nan 8.360 nan 0.000 0.466 488 E N -0.025 120.044 120.200 -0.219 0.000 2.031 488 E HA -0.173 4.178 4.350 0.001 0.000 0.193 488 E C 1.809 178.341 176.600 -0.114 0.000 0.994 488 E CA 1.459 57.727 56.400 -0.221 0.000 0.800 488 E CB -0.457 29.019 29.700 -0.373 0.000 0.752 488 E HN 0.245 nan 8.360 nan 0.000 0.447 489 W N 0.577 121.782 121.300 -0.159 0.000 2.392 489 W HA 0.004 4.665 4.660 0.001 0.000 0.279 489 W C 2.659 179.096 176.519 -0.136 0.000 1.225 489 W CA 1.170 58.382 57.345 -0.221 0.000 1.233 489 W CB -1.278 28.040 29.460 -0.236 0.000 1.122 489 W HN 0.195 nan 8.180 nan 0.000 0.561 490 S N -0.108 115.667 115.700 0.124 0.000 2.371 490 S HA -0.081 4.389 4.470 0.001 0.000 0.224 490 S C 1.952 176.576 174.600 0.039 0.000 1.029 490 S CA 0.886 59.133 58.200 0.078 0.000 0.978 490 S CB -0.048 63.182 63.200 0.051 0.000 0.833 490 S HN 0.152 nan 8.310 nan 0.000 0.466 491 R N 0.560 121.067 120.500 0.011 0.000 2.152 491 R HA 0.004 4.344 4.340 0.001 0.000 0.232 491 R C 1.891 178.191 176.300 0.001 0.000 1.117 491 R CA 1.342 57.441 56.100 -0.002 0.000 0.981 491 R CB -0.135 30.152 30.300 -0.023 0.000 0.870 491 R HN 0.536 nan 8.270 nan 0.000 0.451 492 E N -0.803 119.398 120.200 0.003 0.000 2.427 492 E HA 0.002 4.352 4.350 0.001 0.000 0.196 492 E C 0.760 177.359 176.600 -0.001 0.000 1.028 492 E CA 0.434 56.829 56.400 -0.009 0.000 0.864 492 E CB 0.340 30.024 29.700 -0.028 0.000 0.813 492 E HN 0.507 nan 8.360 nan 0.000 0.514 493 G N 1.573 110.386 108.800 0.021 0.000 2.147 493 G HA2 -0.337 3.623 3.960 0.001 0.000 0.244 493 G HA3 -0.337 3.623 3.960 0.001 0.000 0.244 493 G C 0.773 175.707 174.900 0.056 0.000 1.005 493 G CA 0.488 45.611 45.100 0.039 0.000 0.713 493 G HN 0.245 nan 8.290 nan 0.000 0.515 494 R N -1.156 119.371 120.500 0.046 0.000 2.175 494 R HA 0.385 4.726 4.340 0.001 0.000 0.202 494 R C 0.943 177.377 176.300 0.225 0.000 1.018 494 R CA 0.498 56.648 56.100 0.082 0.000 1.029 494 R CB 0.308 30.477 30.300 -0.217 0.000 0.959 494 R HN 0.417 nan 8.270 nan 0.000 0.480 495 L N 1.451 122.793 121.223 0.198 0.000 2.346 495 L HA 0.350 4.690 4.340 0.001 0.000 0.276 495 L C -0.602 176.366 176.870 0.165 0.000 1.006 495 L CA -0.777 54.200 54.840 0.229 0.000 0.817 495 L CB 2.217 44.439 42.059 0.272 0.000 1.272 495 L HN -0.039 nan 8.230 nan 0.000 0.421 496 Q N 2.977 122.878 119.800 0.168 0.000 2.314 496 Q HA 0.416 4.757 4.340 0.001 0.000 0.257 496 Q C -1.183 174.891 176.000 0.123 0.000 0.975 496 Q CA -0.607 55.281 55.803 0.142 0.000 0.933 496 Q CB 1.668 30.508 28.738 0.169 0.000 1.195 496 Q HN 0.306 nan 8.270 nan 0.000 0.426 497 L N 2.540 123.817 121.223 0.090 0.000 2.282 497 L HA 0.576 4.916 4.340 0.001 0.000 0.288 497 L C -0.295 176.606 176.870 0.051 0.000 1.033 497 L CA 0.063 54.940 54.840 0.062 0.000 0.807 497 L CB 1.435 43.517 42.059 0.038 0.000 1.209 497 L HN 0.707 nan 8.230 nan 0.000 0.423 498 A N 2.700 125.543 122.820 0.039 0.000 2.309 498 A HA 0.814 5.135 4.320 0.001 0.000 0.317 498 A C 1.115 178.704 177.584 0.009 0.000 1.134 498 A CA 0.088 52.139 52.037 0.024 0.000 0.866 498 A CB 0.746 19.754 19.000 0.013 0.000 1.329 498 A HN 0.837 nan 8.150 nan 0.000 0.477 499 A N 0.340 123.161 122.820 0.001 0.000 1.917 499 A HA -0.202 4.119 4.320 0.001 0.000 0.219 499 A C 1.137 178.720 177.584 -0.000 0.000 1.182 499 A CA 2.533 54.570 52.037 -0.000 0.000 0.633 499 A CB -0.772 18.223 19.000 -0.008 0.000 0.819 499 A HN 1.138 nan 8.150 nan 0.000 0.448 500 N N -2.286 116.408 118.700 -0.011 0.000 2.184 500 N HA 0.166 4.907 4.740 0.001 0.000 0.234 500 N C -0.162 175.334 175.510 -0.024 0.000 1.282 500 N CA 0.549 53.594 53.050 -0.008 0.000 0.877 500 N CB 0.327 38.811 38.487 -0.005 0.000 1.184 500 N HN 0.378 nan 8.380 nan 0.000 0.510 501 T N -2.571 111.963 114.554 -0.032 0.000 2.903 501 T HA 0.735 5.086 4.350 0.001 0.000 0.299 501 T C -0.746 173.939 174.700 -0.025 0.000 1.093 501 T CA -0.765 61.298 62.100 -0.062 0.000 1.002 501 T CB 1.932 70.743 68.868 -0.095 0.000 1.127 501 T HN -0.152 nan 8.240 nan 0.000 0.488 502 V N 0.675 120.560 119.914 -0.047 0.000 2.715 502 V HA 0.939 5.060 4.120 0.001 0.000 0.310 502 V C 0.046 176.151 176.094 0.019 0.000 1.054 502 V CA -0.862 61.446 62.300 0.013 0.000 0.928 502 V CB 1.452 33.299 31.823 0.040 0.000 1.007 502 V HN 1.432 nan 8.190 nan 0.000 0.437 503 A N 3.070 125.972 122.820 0.136 0.000 2.549 503 A HA 0.778 5.098 4.320 0.001 0.000 0.297 503 A C -1.248 176.516 177.584 0.300 0.000 1.061 503 A CA -0.643 51.566 52.037 0.287 0.000 0.690 503 A CB 1.335 20.543 19.000 0.346 0.000 1.287 503 A HN 0.593 nan 8.150 nan 0.000 0.402 504 L N 1.482 122.950 121.223 0.408 0.000 2.483 504 L HA 0.356 4.697 4.340 0.001 0.000 0.276 504 L C 1.243 178.253 176.870 0.234 0.000 1.213 504 L CA 0.578 55.581 54.840 0.271 0.000 0.843 504 L CB 0.315 42.515 42.059 0.235 0.000 1.107 504 L HN 0.926 nan 8.230 nan 0.000 0.487 505 A N 2.176 125.119 122.820 0.204 0.000 2.488 505 A HA 0.482 4.803 4.320 0.001 0.000 0.249 505 A C 1.116 178.781 177.584 0.134 0.000 1.083 505 A CA 0.534 52.666 52.037 0.158 0.000 0.768 505 A CB -0.008 19.072 19.000 0.134 0.000 1.017 505 A HN 1.287 nan 8.150 nan 0.000 0.496 506 G N 1.228 110.093 108.800 0.108 0.000 2.238 506 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 506 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 506 G C 0.169 175.099 174.900 0.051 0.000 0.996 506 G CA 0.100 45.242 45.100 0.070 0.000 0.632 506 G HN 1.547 nan 8.290 nan 0.000 0.503 507 F N 3.801 123.704 119.950 -0.078 0.000 2.543 507 F HA 0.563 5.090 4.527 0.001 0.000 0.375 507 F C 0.226 175.972 175.800 -0.091 0.000 1.075 507 F CA 0.781 58.668 58.000 -0.188 0.000 1.225 507 F CB 0.915 39.592 39.000 -0.538 0.000 1.099 507 F HN 0.049 nan 8.300 nan 0.000 0.561 508 T N 8.105 122.053 114.554 -1.011 0.000 2.841 508 T HA 0.377 4.728 4.350 0.001 0.000 0.285 508 T C -2.713 171.272 174.700 -1.192 0.000 0.991 508 T CA -1.325 60.268 62.100 -0.845 0.000 0.966 508 T CB 1.606 70.259 68.868 -0.359 0.000 0.962 508 T HN 0.389 nan 8.240 nan 0.000 0.438 509 P HA 0.230 nan 4.420 nan 0.000 0.271 509 P C -0.040 177.042 177.300 -0.363 0.000 1.218 509 P CA -0.407 62.397 63.100 -0.494 0.000 0.780 509 P CB 0.681 32.301 31.700 -0.133 0.000 0.901 510 S N 1.517 117.004 115.700 -0.355 0.000 2.871 510 S HA 0.170 4.640 4.470 0.001 0.000 0.254 510 S C 0.327 174.767 174.600 -0.267 0.000 1.088 510 S CA -0.194 57.857 58.200 -0.249 0.000 1.166 510 S CB -1.364 61.742 63.200 -0.156 0.000 0.826 510 S HN 0.279 nan 8.310 nan 0.000 0.471 511 F N 2.728 122.611 119.950 -0.112 0.000 2.490 511 F HA 0.175 4.702 4.527 0.001 0.000 0.336 511 F C 1.470 177.216 175.800 -0.090 0.000 1.178 511 F CA -0.835 57.097 58.000 -0.113 0.000 1.301 511 F CB 0.184 39.078 39.000 -0.177 0.000 1.175 511 F HN 0.109 nan 8.300 nan 0.000 0.593 512 S N 0.949 116.740 115.700 0.151 0.000 2.584 512 S HA 0.068 4.539 4.470 0.001 0.000 0.270 512 S C 0.954 175.575 174.600 0.034 0.000 1.346 512 S CA -0.726 57.511 58.200 0.060 0.000 1.018 512 S CB 0.862 64.088 63.200 0.043 0.000 0.899 512 S HN 0.587 nan 8.310 nan 0.000 0.542 513 E N 1.762 121.967 120.200 0.008 0.000 2.153 513 E HA -0.088 4.262 4.350 0.001 0.000 0.194 513 E C 2.059 178.645 176.600 -0.023 0.000 0.988 513 E CA 1.599 57.993 56.400 -0.009 0.000 0.811 513 E CB -1.123 28.571 29.700 -0.009 0.000 0.746 513 E HN 0.834 nan 8.360 nan 0.000 0.466 514 T N 1.586 116.129 114.554 -0.019 0.000 2.708 514 T HA -0.159 4.192 4.350 0.001 0.000 0.266 514 T C 1.948 176.606 174.700 -0.071 0.000 1.037 514 T CA 1.326 63.407 62.100 -0.031 0.000 1.146 514 T CB -0.136 68.722 68.868 -0.016 0.000 0.865 514 T HN 0.234 nan 8.240 nan 0.000 0.435 515 Q N 0.582 120.333 119.800 -0.081 0.000 2.124 515 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 515 Q C 2.412 178.244 176.000 -0.281 0.000 0.977 515 Q CA 1.148 56.839 55.803 -0.186 0.000 0.850 515 Q CB -0.113 28.535 28.738 -0.151 0.000 0.901 515 Q HN 0.468 nan 8.270 nan 0.000 0.429 516 K N 0.499 120.796 120.400 -0.173 0.000 2.063 516 K HA -0.151 4.170 4.320 0.001 0.000 0.208 516 K C 2.134 178.647 176.600 -0.144 0.000 1.048 516 K CA 0.817 57.006 56.287 -0.163 0.000 0.928 516 K CB -0.032 32.429 32.500 -0.066 0.000 0.713 516 K HN -0.047 nan 8.250 nan 0.000 0.442 517 K N 1.089 121.425 120.400 -0.107 0.000 2.002 517 K HA -0.129 4.191 4.320 0.001 0.000 0.209 517 K C 2.078 178.603 176.600 -0.125 0.000 1.048 517 K CA 1.121 57.358 56.287 -0.082 0.000 0.930 517 K CB -0.366 32.105 32.500 -0.048 0.000 0.714 517 K HN 0.015 nan 8.250 nan 0.000 0.438 518 L N 1.415 122.528 121.223 -0.183 0.000 2.013 518 L HA -0.190 4.151 4.340 0.001 0.000 0.212 518 L C 2.451 179.116 176.870 -0.342 0.000 1.073 518 L CA 1.428 56.082 54.840 -0.310 0.000 0.753 518 L CB -1.068 40.800 42.059 -0.319 0.000 0.890 518 L HN 0.170 nan 8.230 nan 0.000 0.432 519 L N -1.101 119.941 121.223 -0.301 0.000 2.046 519 L HA -0.254 4.087 4.340 0.001 0.000 0.208 519 L C 2.553 179.348 176.870 -0.125 0.000 1.077 519 L CA 1.284 55.976 54.840 -0.247 0.000 0.747 519 L CB -0.443 41.426 42.059 -0.317 0.000 0.896 519 L HN 0.255 nan 8.230 nan 0.000 0.432 520 K N -0.301 120.040 120.400 -0.099 0.000 2.057 520 K HA -0.179 4.142 4.320 0.001 0.000 0.207 520 K C 1.717 178.303 176.600 -0.023 0.000 1.049 520 K CA 1.531 57.797 56.287 -0.034 0.000 0.931 520 K CB -0.233 32.252 32.500 -0.025 0.000 0.714 520 K HN 0.288 nan 8.250 nan 0.000 0.440 521 D N 0.838 121.197 120.400 -0.067 0.000 2.117 521 D HA -0.117 4.524 4.640 0.001 0.000 0.198 521 D C 1.928 178.210 176.300 -0.030 0.000 0.982 521 D CA 0.806 54.796 54.000 -0.017 0.000 0.828 521 D CB -0.125 40.670 40.800 -0.007 0.000 0.967 521 D HN -0.038 nan 8.370 nan 0.000 0.464 522 L N 1.259 122.361 121.223 -0.203 0.000 1.989 522 L HA -0.152 4.188 4.340 0.001 0.000 0.211 522 L C 2.348 179.341 176.870 0.205 0.000 1.071 522 L CA 1.502 56.307 54.840 -0.059 0.000 0.749 522 L CB -1.155 40.828 42.059 -0.126 0.000 0.890 522 L HN 0.123 nan 8.230 nan 0.000 0.431 523 E N -0.814 119.469 120.200 0.138 0.000 2.130 523 E HA -0.268 4.082 4.350 0.001 0.000 0.196 523 E C 1.786 178.529 176.600 0.239 0.000 0.998 523 E CA 1.578 58.112 56.400 0.223 0.000 0.806 523 E CB 0.009 29.803 29.700 0.157 0.000 0.738 523 E HN 0.475 nan 8.360 nan 0.000 0.459 524 D N -0.072 120.407 120.400 0.131 0.000 2.097 524 D HA -0.144 4.497 4.640 0.001 0.000 0.197 524 D C 1.953 178.281 176.300 0.046 0.000 0.984 524 D CA 1.036 55.075 54.000 0.066 0.000 0.826 524 D CB -0.001 40.828 40.800 0.048 0.000 0.973 524 D HN 0.014 nan 8.370 nan 0.000 0.460 525 K N 0.258 120.701 120.400 0.071 0.000 2.057 525 K HA -0.165 4.156 4.320 0.001 0.000 0.207 525 K C 2.054 178.599 176.600 -0.091 0.000 1.049 525 K CA 1.254 57.529 56.287 -0.021 0.000 0.931 525 K CB -0.698 31.801 32.500 -0.001 0.000 0.714 525 K HN 0.226 nan 8.250 nan 0.000 0.440 526 Y N 0.148 120.483 120.300 0.059 0.000 2.200 526 Y HA -0.069 4.481 4.550 0.001 0.000 0.290 526 Y C 2.566 178.461 175.900 -0.008 0.000 1.137 526 Y CA 1.675 59.816 58.100 0.068 0.000 1.163 526 Y CB -0.111 38.448 38.460 0.166 0.000 0.988 526 Y HN 0.062 nan 8.280 nan 0.000 0.518 527 R N -0.055 120.481 120.500 0.060 0.000 2.080 527 R HA -0.164 4.176 4.340 0.001 0.000 0.236 527 R C 2.046 178.205 176.300 -0.234 0.000 1.137 527 R CA 1.893 57.795 56.100 -0.330 0.000 0.943 527 R CB -0.595 29.417 30.300 -0.480 0.000 0.846 527 R HN 0.181 nan 8.270 nan 0.000 0.431 528 V N 0.186 120.002 119.914 -0.162 0.000 2.427 528 V HA -0.174 3.947 4.120 0.001 0.000 0.248 528 V C 2.149 178.127 176.094 -0.193 0.000 1.051 528 V CA 1.974 64.174 62.300 -0.167 0.000 1.048 528 V CB -0.057 31.693 31.823 -0.122 0.000 0.666 528 V HN 0.376 nan 8.190 nan 0.000 0.456 529 S N -1.550 114.039 115.700 -0.185 0.000 2.428 529 S HA -0.063 4.407 4.470 0.001 0.000 0.230 529 S C 1.485 175.906 174.600 -0.299 0.000 1.014 529 S CA 1.052 59.118 58.200 -0.225 0.000 0.957 529 S CB -0.108 62.962 63.200 -0.216 0.000 0.784 529 S HN 0.540 nan 8.310 nan 0.000 0.499 530 R N -0.595 119.736 120.500 -0.283 0.000 3.937 530 R HA -0.264 4.076 4.340 0.001 0.000 0.317 530 R C 0.352 176.366 176.300 -0.477 0.000 0.307 530 R CA 2.255 58.138 56.100 -0.362 0.000 1.084 530 R CB -1.490 28.504 30.300 -0.510 0.000 0.948 530 R HN 0.458 nan 8.270 nan 0.000 0.579 531 W N 0.645 121.589 121.300 -0.593 0.000 3.197 531 W HA 0.231 4.891 4.660 0.001 0.000 0.274 531 W C 0.311 176.313 176.519 -0.863 0.000 1.297 531 W CA 0.357 57.226 57.345 -0.792 0.000 1.662 531 W CB 0.048 29.317 29.460 -0.319 0.000 1.106 531 W HN 0.349 nan 8.180 nan 0.000 0.663 532 Q N 0.734 120.140 119.800 -0.656 0.000 2.851 532 Q HA 0.206 4.547 4.340 0.001 0.000 0.331 532 Q C -2.262 173.345 176.000 -0.655 0.000 0.979 532 Q CA -1.612 53.502 55.803 -1.149 0.000 0.955 532 Q CB 0.880 29.008 28.738 -1.017 0.000 1.298 532 Q HN -0.153 nan 8.270 nan 0.000 0.432 533 P HA 0.130 nan 4.420 nan 0.000 0.272 533 P C -2.508 174.883 177.300 0.152 0.000 1.230 533 P CA -1.278 61.743 63.100 -0.131 0.000 0.788 533 P CB 0.392 32.102 31.700 0.016 0.000 0.949 534 P HA 0.008 nan 4.420 nan 0.000 0.272 534 P C 0.175 177.712 177.300 0.394 0.000 1.223 534 P CA 0.091 63.282 63.100 0.153 0.000 0.784 534 P CB 0.354 32.001 31.700 -0.089 0.000 0.923 535 S N 1.716 117.631 115.700 0.358 0.000 2.600 535 S HA 0.080 4.551 4.470 0.001 0.000 0.265 535 S C 1.132 175.888 174.600 0.260 0.000 1.325 535 S CA -0.479 57.857 58.200 0.226 0.000 1.002 535 S CB -0.071 63.145 63.200 0.027 0.000 0.921 535 S HN 0.454 nan 8.310 nan 0.000 0.554 536 F N 1.935 121.975 119.950 0.151 0.000 2.091 536 F HA -0.137 4.391 4.527 0.001 0.000 0.299 536 F C 2.250 178.108 175.800 0.098 0.000 1.103 536 F CA 1.989 60.083 58.000 0.157 0.000 1.228 536 F CB -0.240 38.857 39.000 0.160 0.000 0.984 536 F HN 0.657 nan 8.300 nan 0.000 0.477 537 K N -0.135 120.431 120.400 0.277 0.000 2.155 537 K HA -0.134 4.186 4.320 0.001 0.000 0.203 537 K C 1.936 178.567 176.600 0.052 0.000 1.052 537 K CA 1.430 57.809 56.287 0.153 0.000 0.948 537 K CB -0.248 32.350 32.500 0.162 0.000 0.728 537 K HN 0.406 nan 8.250 nan 0.000 0.448 538 E N 0.556 120.792 120.200 0.060 0.000 2.077 538 E HA -0.163 4.188 4.350 0.001 0.000 0.193 538 E C 1.996 178.592 176.600 -0.007 0.000 0.989 538 E CA 1.223 57.641 56.400 0.030 0.000 0.800 538 E CB 0.060 29.795 29.700 0.059 0.000 0.746 538 E HN 0.025 nan 8.360 nan 0.000 0.452 539 V N 1.114 121.025 119.914 -0.005 0.000 2.358 539 V HA -0.227 3.894 4.120 0.001 0.000 0.246 539 V C 2.296 178.407 176.094 0.029 0.000 1.047 539 V CA 1.673 63.992 62.300 0.031 0.000 1.035 539 V CB -0.677 31.157 31.823 0.018 0.000 0.658 539 V HN 0.313 nan 8.190 nan 0.000 0.452 540 A N 0.671 123.420 122.820 -0.119 0.000 1.940 540 A HA -0.136 4.185 4.320 0.001 0.000 0.219 540 A C 2.387 179.960 177.584 -0.019 0.000 1.176 540 A CA 2.119 54.091 52.037 -0.108 0.000 0.631 540 A CB -1.164 17.737 19.000 -0.165 0.000 0.814 540 A HN 0.534 nan 8.150 nan 0.000 0.446 541 G N -0.355 108.432 108.800 -0.020 0.000 2.394 541 G HA2 -0.127 3.833 3.960 0.001 0.000 0.215 541 G HA3 -0.127 3.833 3.960 0.001 0.000 0.215 541 G C 1.974 176.838 174.900 -0.059 0.000 1.165 541 G CA 1.641 46.726 45.100 -0.024 0.000 0.784 541 G HN 0.859 nan 8.290 nan 0.000 0.535 542 S N -0.113 115.522 115.700 -0.109 0.000 2.414 542 S HA 0.115 4.586 4.470 0.001 0.000 0.227 542 S C 1.849 176.228 174.600 -0.369 0.000 1.022 542 S CA 0.470 58.517 58.200 -0.255 0.000 0.958 542 S CB -0.436 62.551 63.200 -0.355 0.000 0.797 542 S HN 0.218 nan 8.310 nan 0.000 0.493 543 F N 2.240 122.146 119.950 -0.073 0.000 2.765 543 F HA 0.388 4.916 4.527 0.001 0.000 0.302 543 F C 1.101 176.865 175.800 -0.059 0.000 1.111 543 F CA -0.210 57.749 58.000 -0.070 0.000 1.359 543 F CB -0.436 38.513 39.000 -0.084 0.000 1.097 543 F HN 0.245 nan 8.300 nan 0.000 0.577 544 N N 2.003 120.740 118.700 0.062 0.000 2.696 544 N HA -0.204 4.536 4.740 0.001 0.000 0.256 544 N C -1.084 174.451 175.510 0.042 0.000 1.031 544 N CA -0.113 52.958 53.050 0.034 0.000 0.730 544 N CB -0.888 37.611 38.487 0.019 0.000 0.894 544 N HN 0.252 nan 8.380 nan 0.000 0.544 545 L N 0.860 122.103 121.223 0.033 0.000 2.346 545 L HA 0.424 4.764 4.340 0.001 0.000 0.274 545 L C 0.064 176.940 176.870 0.010 0.000 1.007 545 L CA -1.009 53.838 54.840 0.013 0.000 0.818 545 L CB 1.486 43.535 42.059 -0.017 0.000 1.284 545 L HN 0.061 nan 8.230 nan 0.000 0.424 546 D N 3.060 123.474 120.400 0.024 0.000 2.414 546 D HA 0.064 4.705 4.640 0.001 0.000 0.242 546 D C -1.490 174.849 176.300 0.066 0.000 1.129 546 D CA -1.300 52.728 54.000 0.046 0.000 0.885 546 D CB 1.136 41.966 40.800 0.050 0.000 1.198 546 D HN 0.250 nan 8.370 nan 0.000 0.437 547 P HA -0.195 nan 4.420 nan 0.000 0.216 547 P C 1.329 178.783 177.300 0.257 0.000 1.150 547 P CA 1.530 64.784 63.100 0.257 0.000 0.843 547 P CB 0.138 32.017 31.700 0.299 0.000 0.787 548 S N -0.848 114.948 115.700 0.159 0.000 2.383 548 S HA -0.176 4.294 4.470 0.001 0.000 0.227 548 S C 2.091 176.764 174.600 0.122 0.000 1.026 548 S CA 1.070 59.353 58.200 0.138 0.000 0.981 548 S CB -1.058 62.203 63.200 0.101 0.000 0.818 548 S HN 0.191 nan 8.310 nan 0.000 0.472 549 E N 0.514 120.764 120.200 0.084 0.000 2.072 549 E HA -0.087 4.264 4.350 0.001 0.000 0.190 549 E C 2.033 178.644 176.600 0.019 0.000 0.982 549 E CA 0.941 57.372 56.400 0.051 0.000 0.803 549 E CB -0.182 29.532 29.700 0.023 0.000 0.755 549 E HN 0.448 nan 8.360 nan 0.000 0.453 550 L N 1.704 122.921 121.223 -0.009 0.000 2.046 550 L HA -0.196 4.144 4.340 0.001 0.000 0.208 550 L C 2.223 179.102 176.870 0.015 0.000 1.077 550 L CA 2.156 56.935 54.840 -0.102 0.000 0.747 550 L CB -0.647 41.210 42.059 -0.336 0.000 0.896 550 L HN 0.108 nan 8.230 nan 0.000 0.432 551 E N 0.088 120.407 120.200 0.199 0.000 2.058 551 E HA -0.303 4.047 4.350 0.001 0.000 0.194 551 E C 2.180 178.905 176.600 0.208 0.000 0.997 551 E CA 1.912 58.474 56.400 0.270 0.000 0.801 551 E CB -0.384 29.475 29.700 0.265 0.000 0.746 551 E HN 0.644 nan 8.360 nan 0.000 0.450 552 E N -0.288 120.021 120.200 0.182 0.000 2.085 552 E HA -0.206 4.145 4.350 0.001 0.000 0.194 552 E C 2.106 178.819 176.600 0.188 0.000 0.994 552 E CA 1.513 58.044 56.400 0.218 0.000 0.801 552 E CB -0.154 29.661 29.700 0.191 0.000 0.743 552 E HN 0.375 nan 8.360 nan 0.000 0.453 553 L N 0.316 121.565 121.223 0.043 0.000 2.095 553 L HA -0.121 4.220 4.340 0.001 0.000 0.204 553 L C 2.637 179.512 176.870 0.008 0.000 1.080 553 L CA 0.563 55.354 54.840 -0.081 0.000 0.759 553 L CB -0.399 41.526 42.059 -0.223 0.000 0.914 553 L HN 0.229 nan 8.230 nan 0.000 0.439 554 L N -0.789 120.424 121.223 -0.018 0.000 2.046 554 L HA -0.267 4.074 4.340 0.001 0.000 0.208 554 L C 2.650 179.591 176.870 0.119 0.000 1.077 554 L CA 1.400 56.191 54.840 -0.082 0.000 0.747 554 L CB -0.818 41.037 42.059 -0.341 0.000 0.896 554 L HN 0.392 nan 8.230 nan 0.000 0.432 555 H N -1.089 118.042 119.070 0.102 0.000 2.387 555 H HA -0.283 4.273 4.556 0.001 0.000 0.299 555 H C 2.321 177.753 175.328 0.173 0.000 1.099 555 H CA 1.876 58.017 56.048 0.156 0.000 1.315 555 H CB 0.098 29.960 29.762 0.166 0.000 1.380 555 H HN 0.331 nan 8.280 nan 0.000 0.513 556 Y N 1.098 121.463 120.300 0.107 0.000 2.163 556 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 556 Y C 2.319 178.259 175.900 0.067 0.000 1.136 556 Y CA 1.499 59.649 58.100 0.083 0.000 1.147 556 Y CB -0.370 38.196 38.460 0.176 0.000 0.987 556 Y HN 0.117 nan 8.280 nan 0.000 0.509 557 L N -1.061 120.274 121.223 0.186 0.000 2.131 557 L HA -0.205 4.135 4.340 0.001 0.000 0.210 557 L C 2.307 179.171 176.870 -0.009 0.000 1.092 557 L CA 0.920 55.792 54.840 0.055 0.000 0.759 557 L CB -0.659 41.427 42.059 0.045 0.000 0.903 557 L HN 0.159 nan 8.230 nan 0.000 0.435 558 V N -0.381 119.570 119.914 0.063 0.000 2.379 558 V HA -0.217 3.904 4.120 0.001 0.000 0.245 558 V C 2.619 178.739 176.094 0.045 0.000 1.044 558 V CA 1.473 63.831 62.300 0.097 0.000 1.036 558 V CB -0.485 31.478 31.823 0.233 0.000 0.664 558 V HN 0.373 nan 8.190 nan 0.000 0.453 559 R N -0.125 120.383 120.500 0.014 0.000 2.096 559 R HA -0.262 4.078 4.340 0.001 0.000 0.240 559 R C 2.376 178.603 176.300 -0.121 0.000 1.139 559 R CA 2.177 58.236 56.100 -0.069 0.000 0.952 559 R CB -0.306 29.898 30.300 -0.159 0.000 0.854 559 R HN 0.636 nan 8.270 nan 0.000 0.436 560 E N -0.945 119.134 120.200 -0.201 0.000 2.208 560 E HA -0.116 4.235 4.350 0.001 0.000 0.193 560 E C 0.821 177.367 176.600 -0.089 0.000 0.988 560 E CA 1.028 57.317 56.400 -0.185 0.000 0.828 560 E CB 0.224 29.764 29.700 -0.267 0.000 0.763 560 E HN 0.491 nan 8.360 nan 0.000 0.478 561 G N -0.574 108.185 108.800 -0.068 0.000 2.184 561 G HA2 -0.231 3.730 3.960 0.001 0.000 0.206 561 G HA3 -0.231 3.730 3.960 0.001 0.000 0.206 561 G C 0.863 175.717 174.900 -0.077 0.000 0.995 561 G CA 0.283 45.355 45.100 -0.047 0.000 0.651 561 G HN 0.222 nan 8.290 nan 0.000 0.511 562 V N 0.433 120.287 119.914 -0.100 0.000 2.453 562 V HA 0.253 4.374 4.120 0.001 0.000 0.247 562 V C 1.521 177.440 176.094 -0.291 0.000 1.048 562 V CA 1.851 64.036 62.300 -0.192 0.000 1.049 562 V CB -0.151 31.609 31.823 -0.106 0.000 0.672 562 V HN 0.410 nan 8.190 nan 0.000 0.457 563 L N -0.790 120.349 121.223 -0.140 0.000 2.333 563 L HA 0.620 4.961 4.340 0.001 0.000 0.269 563 L C -1.053 175.823 176.870 0.010 0.000 1.010 563 L CA -0.643 54.148 54.840 -0.080 0.000 0.818 563 L CB 2.201 44.202 42.059 -0.096 0.000 1.306 563 L HN -0.190 nan 8.230 nan 0.000 0.430 564 V N 1.363 121.299 119.914 0.036 0.000 2.588 564 V HA 0.286 4.407 4.120 0.001 0.000 0.304 564 V C -0.158 175.869 176.094 -0.112 0.000 1.042 564 V CA -0.887 61.389 62.300 -0.039 0.000 0.877 564 V CB 1.905 33.655 31.823 -0.122 0.000 0.996 564 V HN 0.626 nan 8.190 nan 0.000 0.425 565 K N 3.202 123.478 120.400 -0.206 0.000 2.310 565 K HA 0.295 4.615 4.320 0.001 0.000 0.290 565 K C 0.282 176.628 176.600 -0.424 0.000 1.077 565 K CA -0.383 55.610 56.287 -0.490 0.000 0.922 565 K CB 0.751 32.969 32.500 -0.471 0.000 1.057 565 K HN 0.533 nan 8.250 nan 0.000 0.479 566 I N 3.382 123.721 120.570 -0.384 0.000 2.400 566 I HA -0.103 4.067 4.170 0.001 0.000 0.248 566 I C 0.493 176.567 176.117 -0.072 0.000 1.109 566 I CA 0.816 61.908 61.300 -0.346 0.000 1.425 566 I CB -0.388 37.406 38.000 -0.343 0.000 1.094 566 I HN 0.809 nan 8.210 nan 0.000 0.425 567 N N -2.481 116.188 118.700 -0.051 0.000 3.364 567 N HA 0.091 4.831 4.740 0.001 0.000 0.294 567 N C 0.117 175.558 175.510 -0.116 0.000 1.562 567 N CA -0.482 52.547 53.050 -0.035 0.000 0.862 567 N CB 0.024 38.546 38.487 0.057 0.000 1.691 567 N HN -0.304 nan 8.380 nan 0.000 0.572 568 D N -0.141 120.205 120.400 -0.090 0.000 2.149 568 D HA -0.165 4.475 4.640 0.001 0.000 0.198 568 D C 1.112 177.369 176.300 -0.071 0.000 0.990 568 D CA 1.481 55.415 54.000 -0.110 0.000 0.839 568 D CB 0.147 40.878 40.800 -0.115 0.000 0.948 568 D HN 0.761 nan 8.370 nan 0.000 0.460 569 E N -1.135 118.998 120.200 -0.112 0.000 2.086 569 E HA -0.047 4.304 4.350 0.001 0.000 0.190 569 E C -0.113 176.411 176.600 -0.126 0.000 0.975 569 E CA 0.274 56.536 56.400 -0.230 0.000 0.813 569 E CB 0.225 29.573 29.700 -0.585 0.000 0.768 569 E HN 0.124 nan 8.360 nan 0.000 0.457 570 F N 0.548 120.656 119.950 0.263 0.000 2.449 570 F HA 0.355 4.883 4.527 0.001 0.000 0.342 570 F C -0.893 175.079 175.800 0.286 0.000 1.127 570 F CA -1.263 56.971 58.000 0.391 0.000 0.975 570 F CB 1.091 40.354 39.000 0.437 0.000 1.146 570 F HN -0.091 nan 8.300 nan 0.000 0.444 571 Y N 1.302 121.940 120.300 0.563 0.000 2.361 571 Y HA 0.394 4.945 4.550 0.001 0.000 0.332 571 Y C -0.788 175.386 175.900 0.456 0.000 1.101 571 Y CA -1.232 57.055 58.100 0.312 0.000 1.137 571 Y CB 1.175 39.579 38.460 -0.093 0.000 1.207 571 Y HN 0.461 nan 8.280 nan 0.000 0.463 572 W N 2.220 123.603 121.300 0.138 0.000 2.666 572 W HA 0.310 4.970 4.660 0.001 0.000 0.334 572 W C 0.063 176.647 176.519 0.107 0.000 1.051 572 W CA -0.999 56.443 57.345 0.162 0.000 1.224 572 W CB 0.660 30.156 29.460 0.061 0.000 1.405 572 W HN 0.431 nan 8.180 nan 0.000 0.513 573 H N 3.733 122.958 119.070 0.259 0.000 2.897 573 H HA 0.021 4.578 4.556 0.001 0.000 0.347 573 H C 1.636 177.083 175.328 0.198 0.000 1.068 573 H CA 1.058 57.212 56.048 0.177 0.000 1.426 573 H CB 0.982 30.828 29.762 0.141 0.000 1.410 573 H HN 0.626 nan 8.280 nan 0.000 0.597 574 R N 2.962 123.394 120.500 -0.114 0.000 2.096 574 R HA -0.192 4.148 4.340 0.001 0.000 0.240 574 R C 1.924 178.348 176.300 0.207 0.000 1.139 574 R CA 2.072 58.190 56.100 0.031 0.000 0.952 574 R CB 0.062 30.309 30.300 -0.089 0.000 0.854 574 R HN 0.756 nan 8.270 nan 0.000 0.436 575 Q N -0.583 119.447 119.800 0.384 0.000 2.119 575 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 575 Q C 2.167 178.337 176.000 0.283 0.000 0.972 575 Q CA 1.398 57.379 55.803 0.297 0.000 0.847 575 Q CB -0.074 28.819 28.738 0.258 0.000 0.903 575 Q HN 0.462 nan 8.270 nan 0.000 0.433 576 A N 1.048 124.078 122.820 0.349 0.000 1.877 576 A HA -0.189 4.131 4.320 0.001 0.000 0.216 576 A C 2.056 180.064 177.584 0.707 0.000 1.186 576 A CA 1.254 53.543 52.037 0.420 0.000 0.620 576 A CB -0.645 18.541 19.000 0.309 0.000 0.822 576 A HN 0.340 nan 8.150 nan 0.000 0.443 577 L N 0.050 121.629 121.223 0.594 0.000 2.093 577 L HA 0.012 4.353 4.340 0.001 0.000 0.208 577 L C 2.384 179.368 176.870 0.190 0.000 1.085 577 L CA 2.166 57.237 54.840 0.385 0.000 0.755 577 L CB -0.977 41.183 42.059 0.169 0.000 0.904 577 L HN 0.311 nan 8.230 nan 0.000 0.435 578 G N -1.123 107.786 108.800 0.181 0.000 2.421 578 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 578 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 578 G C 1.429 176.417 174.900 0.145 0.000 1.171 578 G CA 0.625 45.788 45.100 0.105 0.000 0.775 578 G HN 0.389 nan 8.290 nan 0.000 0.543 579 E N 0.926 121.282 120.200 0.260 0.000 2.077 579 E HA -0.066 4.285 4.350 0.001 0.000 0.193 579 E C 2.923 179.761 176.600 0.397 0.000 0.989 579 E CA 1.038 57.639 56.400 0.335 0.000 0.800 579 E CB -0.620 29.304 29.700 0.374 0.000 0.746 579 E HN 0.358 nan 8.360 nan 0.000 0.452 580 A N 1.275 124.341 122.820 0.409 0.000 1.933 580 A HA -0.185 4.136 4.320 0.001 0.000 0.218 580 A C 2.190 179.721 177.584 -0.088 0.000 1.175 580 A CA 1.427 53.433 52.037 -0.052 0.000 0.628 580 A CB -0.408 18.477 19.000 -0.192 0.000 0.814 580 A HN 0.107 nan 8.150 nan 0.000 0.444 581 R N -0.702 119.750 120.500 -0.079 0.000 2.092 581 R HA -0.081 4.259 4.340 0.001 0.000 0.231 581 R C 2.128 178.452 176.300 0.039 0.000 1.119 581 R CA 1.165 57.156 56.100 -0.182 0.000 0.970 581 R CB -0.182 29.799 30.300 -0.531 0.000 0.864 581 R HN 0.474 nan 8.270 nan 0.000 0.440 582 E N 0.372 120.608 120.200 0.059 0.000 2.058 582 E HA -0.164 4.187 4.350 0.001 0.000 0.194 582 E C 2.084 178.726 176.600 0.070 0.000 0.997 582 E CA 1.188 57.644 56.400 0.093 0.000 0.801 582 E CB -0.146 29.617 29.700 0.104 0.000 0.746 582 E HN 0.102 nan 8.360 nan 0.000 0.450 583 V N 1.834 121.775 119.914 0.045 0.000 2.332 583 V HA -0.265 3.856 4.120 0.001 0.000 0.248 583 V C 2.426 178.460 176.094 -0.099 0.000 1.055 583 V CA 1.271 63.557 62.300 -0.023 0.000 1.038 583 V CB -0.376 31.390 31.823 -0.095 0.000 0.651 583 V HN 0.237 nan 8.190 nan 0.000 0.450 584 I N -0.202 120.307 120.570 -0.101 0.000 2.226 584 I HA -0.202 3.968 4.170 0.001 0.000 0.245 584 I C 2.424 178.494 176.117 -0.077 0.000 1.100 584 I CA 1.612 62.811 61.300 -0.168 0.000 1.374 584 I CB -1.165 36.840 38.000 0.007 0.000 1.057 584 I HN 0.378 nan 8.210 nan 0.000 0.413 585 K N 0.810 121.260 120.400 0.084 0.000 2.032 585 K HA -0.199 4.122 4.320 0.001 0.000 0.209 585 K C 1.857 178.464 176.600 0.012 0.000 1.048 585 K CA 1.838 58.168 56.287 0.071 0.000 0.927 585 K CB -0.300 32.281 32.500 0.134 0.000 0.712 585 K HN 0.448 nan 8.250 nan 0.000 0.441 586 N N 0.822 119.524 118.700 0.003 0.000 2.069 586 N HA -0.200 4.541 4.740 0.001 0.000 0.191 586 N C 1.789 177.278 175.510 -0.035 0.000 1.031 586 N CA 0.845 53.891 53.050 -0.007 0.000 0.852 586 N CB -0.115 38.373 38.487 0.000 0.000 1.018 586 N HN 0.020 nan 8.380 nan 0.000 0.423 587 L N 1.253 122.416 121.223 -0.101 0.000 2.017 587 L HA -0.054 4.287 4.340 0.001 0.000 0.208 587 L C 2.113 178.948 176.870 -0.058 0.000 1.073 587 L CA 1.565 56.320 54.840 -0.141 0.000 0.745 587 L CB -0.791 41.053 42.059 -0.359 0.000 0.894 587 L HN 0.108 nan 8.230 nan 0.000 0.432 588 A N -1.032 121.762 122.820 -0.044 0.000 2.067 588 A HA -0.148 4.173 4.320 0.001 0.000 0.219 588 A C 2.391 180.015 177.584 0.068 0.000 1.158 588 A CA 1.493 53.605 52.037 0.125 0.000 0.661 588 A CB -1.008 18.090 19.000 0.163 0.000 0.801 588 A HN 0.683 nan 8.150 nan 0.000 0.452 589 S N -0.105 115.612 115.700 0.027 0.000 2.469 589 S HA -0.134 4.336 4.470 0.001 0.000 0.238 589 S C 1.582 176.197 174.600 0.024 0.000 0.998 589 S CA 1.709 59.922 58.200 0.021 0.000 0.957 589 S CB -1.065 62.144 63.200 0.014 0.000 0.764 589 S HN 0.732 nan 8.310 nan 0.000 0.514 590 T N -2.194 112.379 114.554 0.031 0.000 3.086 590 T HA 0.572 4.923 4.350 0.001 0.000 0.250 590 T C 0.932 175.656 174.700 0.039 0.000 1.074 590 T CA 0.130 62.248 62.100 0.030 0.000 0.988 590 T CB 0.074 68.958 68.868 0.028 0.000 0.988 590 T HN 1.108 nan 8.240 nan 0.000 0.530 591 G N 1.539 110.373 108.800 0.055 0.000 2.340 591 G HA2 0.305 4.265 3.960 0.001 0.000 0.527 591 G HA3 0.305 4.265 3.960 0.001 0.000 0.527 591 G C -3.299 171.660 174.900 0.099 0.000 1.381 591 G CA -1.242 43.891 45.100 0.055 0.000 1.001 591 G HN 0.106 nan 8.290 nan 0.000 0.626 592 P HA 0.497 nan 4.420 nan 0.000 0.266 592 P C -0.387 176.946 177.300 0.054 0.000 1.195 592 P CA 0.054 63.155 63.100 0.002 0.000 0.768 592 P CB 0.147 31.806 31.700 -0.069 0.000 0.838 593 F N -0.255 119.683 119.950 -0.021 0.000 2.561 593 F HA 0.837 5.364 4.527 0.001 0.000 0.321 593 F C 0.261 176.054 175.800 -0.011 0.000 1.065 593 F CA -1.191 56.801 58.000 -0.013 0.000 0.934 593 F CB 0.965 39.958 39.000 -0.011 0.000 1.215 593 F HN 0.337 nan 8.300 nan 0.000 0.471 594 G N 1.317 110.201 108.800 0.141 0.000 2.511 594 G HA2 0.377 4.338 3.960 0.001 0.000 0.316 594 G HA3 0.377 4.338 3.960 0.001 0.000 0.316 594 G C 0.083 175.099 174.900 0.195 0.000 1.210 594 G CA -0.752 44.392 45.100 0.074 0.000 0.969 594 G HN 0.932 nan 8.290 nan 0.000 0.492 595 L N 1.000 122.290 121.223 0.112 0.000 2.042 595 L HA -0.051 4.290 4.340 0.001 0.000 0.210 595 L C 2.853 179.792 176.870 0.115 0.000 1.076 595 L CA 2.895 57.811 54.840 0.126 0.000 0.749 595 L CB -0.773 41.330 42.059 0.074 0.000 0.893 595 L HN 0.559 nan 8.230 nan 0.000 0.432 596 A N -0.835 122.039 122.820 0.090 0.000 1.898 596 A HA -0.190 4.131 4.320 0.001 0.000 0.216 596 A C 2.102 179.730 177.584 0.073 0.000 1.181 596 A CA 1.665 53.745 52.037 0.072 0.000 0.620 596 A CB -0.586 18.448 19.000 0.056 0.000 0.819 596 A HN 0.539 nan 8.150 nan 0.000 0.442 597 E N 0.099 120.356 120.200 0.095 0.000 2.106 597 E HA 0.015 4.365 4.350 0.001 0.000 0.192 597 E C 2.171 178.792 176.600 0.035 0.000 0.984 597 E CA 1.207 57.654 56.400 0.079 0.000 0.806 597 E CB -0.396 29.372 29.700 0.114 0.000 0.750 597 E HN 0.585 nan 8.360 nan 0.000 0.458 598 A N 1.222 124.079 122.820 0.062 0.000 1.898 598 A HA -0.159 4.162 4.320 0.001 0.000 0.216 598 A C 2.129 179.688 177.584 -0.042 0.000 1.181 598 A CA 1.341 53.343 52.037 -0.059 0.000 0.620 598 A CB -0.353 18.655 19.000 0.015 0.000 0.819 598 A HN 0.032 nan 8.150 nan 0.000 0.442 599 R N 0.363 120.877 120.500 0.024 0.000 2.091 599 R HA -0.170 4.171 4.340 0.001 0.000 0.238 599 R C 1.191 177.511 176.300 0.034 0.000 1.136 599 R CA 2.140 58.263 56.100 0.038 0.000 0.959 599 R CB -0.783 29.557 30.300 0.065 0.000 0.856 599 R HN 0.463 nan 8.270 nan 0.000 0.437 600 D N 0.396 120.814 120.400 0.030 0.000 2.097 600 D HA -0.107 4.534 4.640 0.001 0.000 0.195 600 D C 1.763 178.075 176.300 0.020 0.000 0.989 600 D CA 1.820 55.838 54.000 0.031 0.000 0.827 600 D CB -0.398 40.419 40.800 0.029 0.000 0.966 600 D HN 0.341 nan 8.370 nan 0.000 0.456 601 A N 0.136 122.944 122.820 -0.019 0.000 2.019 601 A HA -0.098 4.223 4.320 0.001 0.000 0.219 601 A C 2.126 179.696 177.584 -0.024 0.000 1.164 601 A CA 0.968 52.982 52.037 -0.039 0.000 0.644 601 A CB -0.532 18.400 19.000 -0.115 0.000 0.805 601 A HN 0.256 nan 8.150 nan 0.000 0.449 602 L N -1.261 119.924 121.223 -0.063 0.000 2.607 602 L HA 0.258 4.598 4.340 0.001 0.000 0.228 602 L C 1.485 178.495 176.870 0.232 0.000 1.123 602 L CA 0.370 55.169 54.840 -0.069 0.000 0.890 602 L CB -0.082 41.757 42.059 -0.366 0.000 1.103 602 L HN 0.476 nan 8.230 nan 0.000 0.468 603 G N 0.504 109.394 108.800 0.151 0.000 2.356 603 G HA2 -0.301 3.659 3.960 0.001 0.000 0.296 603 G HA3 -0.301 3.659 3.960 0.001 0.000 0.296 603 G C 0.297 175.282 174.900 0.142 0.000 1.022 603 G CA 0.744 45.928 45.100 0.141 0.000 0.961 603 G HN 0.367 nan 8.290 nan 0.000 0.510 604 S N -1.445 114.333 115.700 0.130 0.000 2.841 604 S HA 0.913 5.384 4.470 0.001 0.000 0.274 604 S C 0.575 175.268 174.600 0.155 0.000 1.044 604 S CA 0.620 58.908 58.200 0.146 0.000 0.952 604 S CB 1.370 64.663 63.200 0.155 0.000 1.331 604 S HN 1.626 nan 8.310 nan 0.000 0.610 605 S N -0.534 115.302 115.700 0.226 0.000 2.632 605 S HA 0.547 5.018 4.470 0.001 0.000 0.289 605 S C 0.350 175.045 174.600 0.158 0.000 1.115 605 S CA -0.859 57.454 58.200 0.188 0.000 0.889 605 S CB 1.447 64.771 63.200 0.206 0.000 1.116 605 S HN 0.660 nan 8.310 nan 0.000 0.486 606 R N 0.866 121.422 120.500 0.093 0.000 2.096 606 R HA -0.082 4.259 4.340 0.001 0.000 0.235 606 R C 2.222 178.547 176.300 0.042 0.000 1.127 606 R CA 1.609 57.751 56.100 0.069 0.000 0.968 606 R CB -0.400 29.931 30.300 0.052 0.000 0.861 606 R HN 0.810 nan 8.270 nan 0.000 0.440 607 K N 0.384 120.768 120.400 -0.025 0.000 2.113 607 K HA -0.219 4.102 4.320 0.001 0.000 0.208 607 K C 1.278 177.739 176.600 -0.232 0.000 1.047 607 K CA 1.706 57.904 56.287 -0.149 0.000 0.928 607 K CB -0.063 32.257 32.500 -0.302 0.000 0.716 607 K HN 0.274 nan 8.250 nan 0.000 0.446 608 Y N -0.461 119.845 120.300 0.011 0.000 2.436 608 Y HA -0.016 4.534 4.550 0.001 0.000 0.288 608 Y C 2.185 178.129 175.900 0.073 0.000 1.112 608 Y CA 0.174 58.232 58.100 -0.070 0.000 1.220 608 Y CB 0.337 38.752 38.460 -0.075 0.000 1.073 608 Y HN -0.174 nan 8.280 nan 0.000 0.552 609 V N -0.263 119.781 119.914 0.216 0.000 2.407 609 V HA -0.224 3.897 4.120 0.001 0.000 0.245 609 V C 2.179 178.336 176.094 0.104 0.000 1.041 609 V CA 1.185 63.574 62.300 0.149 0.000 1.040 609 V CB -0.596 31.291 31.823 0.106 0.000 0.671 609 V HN 0.285 nan 8.190 nan 0.000 0.455 610 L N 1.189 122.469 121.223 0.096 0.000 1.989 610 L HA -0.063 4.278 4.340 0.001 0.000 0.211 610 L C -0.121 176.800 176.870 0.085 0.000 1.071 610 L CA 2.549 57.438 54.840 0.082 0.000 0.749 610 L CB -1.844 40.258 42.059 0.071 0.000 0.890 610 L HN 0.242 nan 8.230 nan 0.000 0.431 611 P HA -0.206 nan 4.420 nan 0.000 0.216 611 P C 1.964 179.297 177.300 0.055 0.000 1.153 611 P CA 1.363 64.543 63.100 0.134 0.000 0.858 611 P CB -0.174 31.687 31.700 0.268 0.000 0.789 612 L N -0.800 120.408 121.223 -0.024 0.000 1.990 612 L HA -0.189 4.151 4.340 0.001 0.000 0.213 612 L C 2.204 179.048 176.870 -0.043 0.000 1.072 612 L CA 1.940 56.648 54.840 -0.219 0.000 0.755 612 L CB -1.376 40.480 42.059 -0.339 0.000 0.889 612 L HN -0.112 nan 8.230 nan 0.000 0.432 613 L N -0.906 120.330 121.223 0.022 0.000 2.093 613 L HA -0.186 4.154 4.340 0.001 0.000 0.208 613 L C 2.511 179.411 176.870 0.050 0.000 1.085 613 L CA 1.396 56.278 54.840 0.070 0.000 0.755 613 L CB -0.643 41.479 42.059 0.104 0.000 0.904 613 L HN 0.380 nan 8.230 nan 0.000 0.435 614 E N -0.686 119.542 120.200 0.048 0.000 2.106 614 E HA -0.256 4.095 4.350 0.001 0.000 0.192 614 E C 2.003 178.616 176.600 0.022 0.000 0.984 614 E CA 1.268 57.687 56.400 0.032 0.000 0.806 614 E CB -0.169 29.558 29.700 0.046 0.000 0.750 614 E HN 0.433 nan 8.360 nan 0.000 0.458 615 Y N 1.404 121.666 120.300 -0.063 0.000 2.145 615 Y HA -0.194 4.357 4.550 0.001 0.000 0.286 615 Y C 1.845 177.708 175.900 -0.061 0.000 1.145 615 Y CA 1.427 59.474 58.100 -0.088 0.000 1.148 615 Y CB -0.186 38.171 38.460 -0.172 0.000 0.981 615 Y HN -0.061 nan 8.280 nan 0.000 0.507 616 L N -0.067 121.060 121.223 -0.161 0.000 2.201 616 L HA -0.165 4.176 4.340 0.001 0.000 0.212 616 L C 1.822 178.648 176.870 -0.074 0.000 1.105 616 L CA 1.118 55.888 54.840 -0.117 0.000 0.775 616 L CB -0.500 41.649 42.059 0.150 0.000 0.913 616 L HN 0.209 nan 8.230 nan 0.000 0.440 617 D N -0.390 119.966 120.400 -0.074 0.000 2.123 617 D HA -0.197 4.443 4.640 0.001 0.000 0.200 617 D C 2.145 178.380 176.300 -0.110 0.000 0.976 617 D CA 0.954 54.912 54.000 -0.071 0.000 0.831 617 D CB 0.013 40.782 40.800 -0.051 0.000 0.974 617 D HN 0.221 nan 8.370 nan 0.000 0.469 618 Q N 0.965 120.670 119.800 -0.158 0.000 2.119 618 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 618 Q C 1.750 177.635 176.000 -0.192 0.000 0.972 618 Q CA 1.189 56.898 55.803 -0.156 0.000 0.847 618 Q CB -0.097 28.556 28.738 -0.141 0.000 0.903 618 Q HN 0.261 nan 8.270 nan 0.000 0.433 619 V N -2.676 117.049 119.914 -0.315 0.000 3.623 619 V HA 0.200 4.321 4.120 0.001 0.000 0.271 619 V C -0.029 176.000 176.094 -0.109 0.000 1.248 619 V CA 0.311 62.464 62.300 -0.246 0.000 1.156 619 V CB -0.504 31.081 31.823 -0.397 0.000 0.870 619 V HN 0.261 nan 8.190 nan 0.000 0.453 620 K N -1.145 119.204 120.400 -0.084 0.000 3.129 620 K HA -0.287 4.034 4.320 0.001 0.000 0.273 620 K C 0.379 176.987 176.600 0.013 0.000 1.123 620 K CA 1.265 57.528 56.287 -0.040 0.000 0.800 620 K CB -2.686 29.790 32.500 -0.040 0.000 1.238 620 K HN 0.652 nan 8.250 nan 0.000 0.492 621 F N 1.615 121.503 119.950 -0.103 0.000 2.149 621 F HA -0.073 4.455 4.527 0.001 0.000 0.294 621 F C 1.563 177.347 175.800 -0.027 0.000 1.095 621 F CA 1.600 59.564 58.000 -0.059 0.000 1.276 621 F CB 0.198 39.162 39.000 -0.060 0.000 1.023 621 F HN 0.143 nan 8.300 nan 0.000 0.480 622 T N -0.955 113.567 114.554 -0.053 0.000 2.949 622 T HA 0.519 4.870 4.350 0.001 0.000 0.287 622 T C -0.664 173.982 174.700 -0.090 0.000 1.034 622 T CA -0.944 61.093 62.100 -0.106 0.000 1.018 622 T CB 2.305 71.201 68.868 0.047 0.000 1.135 622 T HN 0.251 nan 8.240 nan 0.000 0.532 623 R N 0.152 120.584 120.500 -0.114 0.000 2.621 623 R HA 0.458 4.799 4.340 0.001 0.000 0.284 623 R C -0.930 175.289 176.300 -0.135 0.000 0.998 623 R CA -0.813 55.222 56.100 -0.107 0.000 0.895 623 R CB 1.876 32.116 30.300 -0.099 0.000 1.195 623 R HN 0.760 nan 8.270 nan 0.000 0.450 624 R N 3.294 123.725 120.500 -0.115 0.000 2.297 624 R HA 0.400 4.741 4.340 0.001 0.000 0.308 624 R C -1.302 174.933 176.300 -0.109 0.000 1.029 624 R CA -0.343 55.680 56.100 -0.128 0.000 0.929 624 R CB 1.224 31.466 30.300 -0.097 0.000 1.046 624 R HN 0.302 nan 8.270 nan 0.000 0.461 625 V N 5.346 125.187 119.914 -0.123 0.000 2.419 625 V HA 0.372 4.493 4.120 0.001 0.000 0.287 625 V C 0.870 176.911 176.094 -0.088 0.000 1.017 625 V CA 0.105 62.349 62.300 -0.095 0.000 0.844 625 V CB 0.889 32.656 31.823 -0.093 0.000 1.011 625 V HN 1.178 nan 8.190 nan 0.000 0.429 626 G N 4.939 113.698 108.800 -0.067 0.000 2.591 626 G HA2 -0.277 3.684 3.960 0.001 0.000 0.298 626 G HA3 -0.277 3.684 3.960 0.001 0.000 0.298 626 G C 0.263 175.124 174.900 -0.065 0.000 1.195 626 G CA 0.742 45.808 45.100 -0.057 0.000 0.989 626 G HN 0.633 nan 8.290 nan 0.000 0.551 627 D N 1.909 122.271 120.400 -0.063 0.000 2.427 627 D HA 0.339 4.980 4.640 0.001 0.000 0.224 627 D C 0.891 177.129 176.300 -0.103 0.000 1.157 627 D CA 0.469 54.429 54.000 -0.066 0.000 0.828 627 D CB 0.382 41.158 40.800 -0.040 0.000 0.974 627 D HN 0.395 nan 8.370 nan 0.000 0.498 628 K N -0.027 120.288 120.400 -0.142 0.000 2.281 628 K HA 0.604 4.925 4.320 0.001 0.000 0.242 628 K C -0.059 176.332 176.600 -0.348 0.000 0.971 628 K CA -0.685 55.463 56.287 -0.233 0.000 0.834 628 K CB 2.450 34.846 32.500 -0.174 0.000 1.181 628 K HN -0.233 nan 8.250 nan 0.000 0.435 629 R N 0.521 120.630 120.500 -0.652 0.000 2.750 629 R HA 0.519 4.860 4.340 0.001 0.000 0.281 629 R C -0.982 174.931 176.300 -0.644 0.000 0.972 629 R CA -0.933 54.733 56.100 -0.724 0.000 0.912 629 R CB 1.891 31.604 30.300 -0.978 0.000 1.187 629 R HN 0.441 nan 8.270 nan 0.000 0.464 630 V N -1.147 118.586 119.914 -0.301 0.000 3.046 630 V HA 0.621 4.741 4.120 0.001 0.000 0.316 630 V C -0.342 175.700 176.094 -0.086 0.000 1.104 630 V CA -0.954 61.276 62.300 -0.117 0.000 1.006 630 V CB 2.013 33.778 31.823 -0.098 0.000 1.058 630 V HN 0.381 nan 8.190 nan 0.000 0.440 631 V N 3.155 123.018 119.914 -0.084 0.000 2.461 631 V HA 0.357 4.478 4.120 0.001 0.000 0.275 631 V C 0.583 176.531 176.094 -0.242 0.000 1.047 631 V CA 0.052 62.180 62.300 -0.286 0.000 0.955 631 V CB 1.307 32.914 31.823 -0.360 0.000 0.988 631 V HN 1.064 nan 8.190 nan 0.000 0.471 632 V N 4.757 124.510 119.914 -0.269 0.000 2.715 632 V HA 0.918 5.039 4.120 0.001 0.000 0.299 632 V C 0.487 176.501 176.094 -0.132 0.000 1.054 632 V CA 0.807 63.010 62.300 -0.161 0.000 1.077 632 V CB 0.432 32.182 31.823 -0.122 0.000 0.972 632 V HN 1.677 nan 8.190 nan 0.000 0.484 633 G N 0.000 108.749 108.800 -0.085 0.000 5.446 633 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 633 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 633 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 633 G HN 0.000 nan 8.290 nan 0.000 0.925