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 2zo1_1_B DATA FIRST_RESID 417 DATA SEQUENCE HMPANHFGPI PGVPVGTMWR FRVQVSESGV HRPHVAGIHG RSNDGAYSLV DATA SEQUENCE LAGGYEDDVD NGNYFTYTGS GGRDLSGNKR TAGQSSDQKL TNNNRALALN DATA SEQUENCE CHSPINEKGA EAEDWRQGKP VRVVRNMKGG KHSKYAPAEG NRYDGIYKVV DATA SEQUENCE KYWPERGKSG FLVWRYLLRR DDTEPEPWTR EGKDRTRQLG LTMQYPEGYL DATA SEQUENCE EALANK 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 417 H HA 0.000 nan 4.556 nan 0.000 0.296 417 H C 0.000 175.269 175.328 -0.099 0.000 0.993 417 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 417 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 418 M N 3.457 123.052 119.600 -0.008 0.000 2.248 418 M HA 0.161 4.641 4.480 -0.000 0.000 0.337 418 M C -1.746 174.512 176.300 -0.069 0.000 1.121 418 M CA -1.220 54.003 55.300 -0.129 0.000 1.155 418 M CB -0.215 32.205 32.600 -0.300 0.000 1.514 418 M HN 0.347 nan 8.290 nan 0.000 0.452 419 P HA 0.155 nan 4.420 nan 0.000 0.272 419 P C -0.033 177.200 177.300 -0.112 0.000 1.240 419 P CA -0.147 62.916 63.100 -0.063 0.000 0.791 419 P CB 0.343 32.017 31.700 -0.043 0.000 0.978 420 A N 2.207 124.943 122.820 -0.140 0.000 2.019 420 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 420 A C 1.306 178.610 177.584 -0.466 0.000 1.164 420 A CA 1.508 53.442 52.037 -0.172 0.000 0.644 420 A CB -1.165 17.775 19.000 -0.100 0.000 0.805 420 A HN 0.731 nan 8.150 nan 0.000 0.449 421 N N -0.542 117.825 118.700 -0.554 0.000 2.327 421 N HA 0.055 4.795 4.740 -0.000 0.000 0.231 421 N C -0.114 174.902 175.510 -0.824 0.000 1.130 421 N CA -0.365 52.035 53.050 -1.083 0.000 0.845 421 N CB -1.044 37.170 38.487 -0.454 0.000 1.073 421 N HN 0.533 nan 8.380 nan 0.000 0.496 422 H N 0.386 119.084 119.070 -0.620 0.000 2.767 422 H HA 0.279 4.835 4.556 -0.000 0.000 0.316 422 H C -0.959 174.261 175.328 -0.180 0.000 1.059 422 H CA -0.230 55.662 56.048 -0.260 0.000 1.461 422 H CB 0.071 29.752 29.762 -0.135 0.000 1.475 422 H HN 0.034 nan 8.280 nan 0.000 0.531 423 F N 4.263 123.948 119.950 -0.442 0.000 2.404 423 F HA 0.474 5.001 4.527 -0.000 0.000 0.339 423 F C 1.233 176.746 175.800 -0.478 0.000 1.105 423 F CA 0.969 58.834 58.000 -0.224 0.000 1.087 423 F CB 1.505 40.469 39.000 -0.059 0.000 1.143 423 F HN 0.977 nan 8.300 nan 0.000 0.491 424 G N 3.264 112.092 108.800 0.046 0.000 2.566 424 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.599 424 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.599 424 G C -3.208 171.808 174.900 0.194 0.000 1.292 424 G CA -1.578 43.572 45.100 0.083 0.000 0.922 424 G HN 0.438 nan 8.290 nan 0.000 0.514 425 P HA 0.364 nan 4.420 nan 0.000 0.267 425 P C 0.195 177.650 177.300 0.258 0.000 1.200 425 P CA -0.288 62.966 63.100 0.257 0.000 0.772 425 P CB 0.394 32.239 31.700 0.241 0.000 0.855 426 I N 3.924 124.560 120.570 0.110 0.000 2.325 426 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 426 I C -2.032 174.105 176.117 0.034 0.000 1.019 426 I CA -3.031 58.293 61.300 0.039 0.000 1.302 426 I CB 0.322 38.308 38.000 -0.022 0.000 1.401 426 I HN 0.147 nan 8.210 nan 0.000 0.485 427 P HA 0.138 nan 4.420 nan 0.000 0.262 427 P C 0.884 178.196 177.300 0.021 0.000 1.182 427 P CA 0.664 63.775 63.100 0.017 0.000 0.761 427 P CB 0.539 32.230 31.700 -0.015 0.000 0.795 428 G N 1.580 110.401 108.800 0.036 0.000 2.176 428 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.253 428 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.253 428 G C 0.008 174.941 174.900 0.055 0.000 0.979 428 G CA -0.072 45.050 45.100 0.037 0.000 0.641 428 G HN 0.526 nan 8.290 nan 0.000 0.530 429 V N 3.475 123.431 119.914 0.070 0.000 2.250 429 V HA 0.419 4.539 4.120 -0.000 0.000 0.268 429 V C -1.345 174.835 176.094 0.144 0.000 1.043 429 V CA -1.168 61.189 62.300 0.095 0.000 0.814 429 V CB 1.425 33.307 31.823 0.099 0.000 1.072 429 V HN 0.302 nan 8.190 nan 0.000 0.451 430 P HA 0.222 nan 4.420 nan 0.000 0.274 430 P C -0.002 177.471 177.300 0.288 0.000 1.237 430 P CA -0.108 63.100 63.100 0.181 0.000 0.793 430 P CB 1.429 33.179 31.700 0.082 0.000 0.977 431 V N 1.475 121.531 119.914 0.237 0.000 2.617 431 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 431 V C 1.747 177.867 176.094 0.042 0.000 1.040 431 V CA 2.135 64.482 62.300 0.078 0.000 1.149 431 V CB -0.327 31.441 31.823 -0.092 0.000 0.914 431 V HN 1.120 nan 8.190 nan 0.000 0.487 432 G N 3.544 112.364 108.800 0.034 0.000 2.253 432 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 432 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 432 G C 0.357 175.221 174.900 -0.061 0.000 0.997 432 G CA -0.020 45.075 45.100 -0.008 0.000 0.640 432 G HN 0.746 nan 8.290 nan 0.000 0.496 433 T N 2.208 116.710 114.554 -0.087 0.000 2.946 433 T HA 0.508 4.858 4.350 -0.000 0.000 0.311 433 T C 0.446 174.763 174.700 -0.639 0.000 1.063 433 T CA 0.783 62.642 62.100 -0.402 0.000 1.139 433 T CB 0.615 69.172 68.868 -0.519 0.000 0.994 433 T HN 0.369 nan 8.240 nan 0.000 0.547 434 M N 2.712 121.844 119.600 -0.780 0.000 2.457 434 M HA 0.501 4.981 4.480 -0.000 0.000 0.300 434 M C -1.157 174.742 176.300 -0.669 0.000 1.141 434 M CA -0.665 54.300 55.300 -0.558 0.000 0.901 434 M CB 2.499 34.933 32.600 -0.277 0.000 1.687 434 M HN 0.516 nan 8.290 nan 0.000 0.449 435 W N 0.656 121.894 121.300 -0.104 0.000 2.915 435 W HA 0.426 5.086 4.660 -0.000 0.000 0.337 435 W C 0.461 176.838 176.519 -0.236 0.000 1.102 435 W CA -0.758 56.499 57.345 -0.146 0.000 1.224 435 W CB 1.709 31.137 29.460 -0.054 0.000 1.416 435 W HN 0.714 nan 8.180 nan 0.000 0.503 436 R N 1.108 121.510 120.500 -0.162 0.000 2.090 436 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 436 R C -0.024 175.945 176.300 -0.552 0.000 1.110 436 R CA 1.450 57.272 56.100 -0.465 0.000 0.973 436 R CB -0.270 29.604 30.300 -0.710 0.000 0.869 436 R HN 0.229 nan 8.270 nan 0.000 0.440 437 F N -0.443 119.513 119.950 0.010 0.000 2.538 437 F HA 0.475 5.001 4.527 -0.000 0.000 0.325 437 F C 1.296 177.094 175.800 -0.002 0.000 1.066 437 F CA -1.152 56.844 58.000 -0.006 0.000 0.946 437 F CB 1.246 40.214 39.000 -0.053 0.000 1.199 437 F HN -0.311 nan 8.300 nan 0.000 0.473 438 R N 0.715 121.348 120.500 0.222 0.000 2.096 438 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 438 R C 2.106 178.436 176.300 0.049 0.000 1.127 438 R CA 1.688 57.853 56.100 0.110 0.000 0.968 438 R CB -0.889 29.492 30.300 0.135 0.000 0.861 438 R HN 0.654 nan 8.270 nan 0.000 0.440 439 V N -0.982 118.974 119.914 0.071 0.000 2.568 439 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 439 V C 2.028 178.082 176.094 -0.066 0.000 1.072 439 V CA 1.571 63.859 62.300 -0.019 0.000 1.084 439 V CB -0.670 31.110 31.823 -0.071 0.000 0.676 439 V HN 0.219 nan 8.190 nan 0.000 0.469 440 Q N 0.217 119.999 119.800 -0.029 0.000 2.123 440 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 440 Q C 2.435 178.164 176.000 -0.452 0.000 0.966 440 Q CA 1.755 57.505 55.803 -0.088 0.000 0.845 440 Q CB -0.212 28.597 28.738 0.118 0.000 0.907 440 Q HN 0.654 nan 8.270 nan 0.000 0.439 441 V N 0.471 120.022 119.914 -0.604 0.000 2.407 441 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 441 V C 2.117 177.875 176.094 -0.559 0.000 1.055 441 V CA 1.833 63.527 62.300 -1.010 0.000 1.049 441 V CB -0.504 30.945 31.823 -0.623 0.000 0.662 441 V HN 0.270 nan 8.190 nan 0.000 0.455 442 S N -0.111 115.406 115.700 -0.305 0.000 2.356 442 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 442 S C 1.906 176.373 174.600 -0.221 0.000 1.032 442 S CA 1.601 59.666 58.200 -0.225 0.000 1.005 442 S CB -0.308 62.804 63.200 -0.148 0.000 0.867 442 S HN 0.712 nan 8.310 nan 0.000 0.449 443 E N 1.268 121.350 120.200 -0.198 0.000 2.268 443 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 443 E C 2.187 178.718 176.600 -0.116 0.000 0.995 443 E CA 1.139 57.453 56.400 -0.142 0.000 0.836 443 E CB -0.146 29.500 29.700 -0.089 0.000 0.763 443 E HN 0.621 nan 8.360 nan 0.000 0.491 444 S N -0.827 114.766 115.700 -0.179 0.000 2.461 444 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 444 S C 1.785 176.330 174.600 -0.092 0.000 1.005 444 S CA 0.619 58.767 58.200 -0.087 0.000 0.942 444 S CB 0.297 63.421 63.200 -0.127 0.000 0.776 444 S HN 0.379 nan 8.310 nan 0.000 0.514 445 G N 0.125 108.833 108.800 -0.153 0.000 2.213 445 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 445 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 445 G C 0.812 175.649 174.900 -0.104 0.000 0.991 445 G CA 0.238 45.267 45.100 -0.118 0.000 0.629 445 G HN 0.581 nan 8.290 nan 0.000 0.517 446 V N -0.008 119.806 119.914 -0.166 0.000 2.295 446 V HA 0.049 4.169 4.120 -0.000 0.000 0.246 446 V C 1.180 177.274 176.094 -0.001 0.000 1.049 446 V CA 2.443 64.655 62.300 -0.146 0.000 1.024 446 V CB -0.173 31.475 31.823 -0.291 0.000 0.648 446 V HN 0.677 nan 8.190 nan 0.000 0.447 447 H N -0.459 118.507 119.070 -0.173 0.000 2.974 447 H HA 0.381 4.937 4.556 -0.000 0.000 0.285 447 H C 1.127 176.359 175.328 -0.160 0.000 1.227 447 H CA -0.710 55.279 56.048 -0.098 0.000 1.569 447 H CB 0.402 30.113 29.762 -0.085 0.000 1.648 447 H HN -0.089 nan 8.280 nan 0.000 0.521 448 R N 2.180 122.415 120.500 -0.442 0.000 2.094 448 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 448 R C -1.407 174.617 176.300 -0.460 0.000 1.137 448 R CA 0.640 56.447 56.100 -0.488 0.000 0.943 448 R CB -1.923 27.963 30.300 -0.690 0.000 0.850 448 R HN 0.482 nan 8.270 nan 0.000 0.433 449 P HA -0.013 nan 4.420 nan 0.000 0.267 449 P C 0.379 177.573 177.300 -0.176 0.000 1.205 449 P CA 0.514 63.395 63.100 -0.364 0.000 0.765 449 P CB 0.203 31.681 31.700 -0.371 0.000 0.828 450 H N 1.832 120.825 119.070 -0.128 0.000 2.551 450 H HA 0.088 4.644 4.556 -0.000 0.000 0.266 450 H C 0.649 175.983 175.328 0.011 0.000 0.964 450 H CA 0.584 56.601 56.048 -0.052 0.000 1.180 450 H CB -0.392 29.331 29.762 -0.065 0.000 1.408 450 H HN 0.113 nan 8.280 nan 0.000 0.563 451 V N 0.953 120.650 119.914 -0.361 0.000 3.001 451 V HA 0.326 4.446 4.120 -0.000 0.000 0.228 451 V C 1.488 177.561 176.094 -0.034 0.000 1.204 451 V CA 0.420 62.604 62.300 -0.195 0.000 1.247 451 V CB -0.616 31.032 31.823 -0.291 0.000 1.093 451 V HN 0.522 nan 8.190 nan 0.000 0.504 452 A N 0.875 123.666 122.820 -0.048 0.000 2.587 452 A HA 0.333 4.653 4.320 -0.000 0.000 0.233 452 A C 1.616 179.321 177.584 0.202 0.000 1.049 452 A CA 0.772 52.841 52.037 0.055 0.000 0.754 452 A CB -0.106 18.904 19.000 0.016 0.000 0.977 452 A HN 0.557 nan 8.150 nan 0.000 0.509 453 G N 1.027 109.936 108.800 0.181 0.000 2.464 453 G HA2 0.229 4.189 3.960 -0.000 0.000 0.217 453 G HA3 0.229 4.189 3.960 -0.000 0.000 0.217 453 G C 0.453 175.514 174.900 0.269 0.000 1.138 453 G CA 0.434 45.662 45.100 0.214 0.000 0.793 453 G HN 0.651 nan 8.290 nan 0.000 0.539 454 I N -0.283 120.428 120.570 0.235 0.000 2.433 454 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 454 I C -0.771 175.471 176.117 0.208 0.000 1.001 454 I CA -0.863 60.558 61.300 0.202 0.000 1.119 454 I CB 2.226 40.263 38.000 0.061 0.000 1.289 454 I HN 0.064 nan 8.210 nan 0.000 0.438 455 H N 5.434 124.557 119.070 0.090 0.000 2.581 455 H HA 0.669 5.225 4.556 -0.000 0.000 0.308 455 H C -0.601 174.717 175.328 -0.017 0.000 1.040 455 H CA -0.511 55.535 56.048 -0.003 0.000 1.231 455 H CB 1.069 30.806 29.762 -0.041 0.000 1.396 455 H HN 0.822 nan 8.280 nan 0.000 0.467 456 G N 3.988 112.763 108.800 -0.042 0.000 2.684 456 G HA2 0.388 4.348 3.960 -0.000 0.000 0.290 456 G HA3 0.388 4.348 3.960 -0.000 0.000 0.290 456 G C -1.513 173.318 174.900 -0.114 0.000 1.425 456 G CA -0.972 43.953 45.100 -0.290 0.000 0.822 456 G HN 0.589 nan 8.290 nan 0.000 0.482 457 R N 0.436 120.841 120.500 -0.158 0.000 2.476 457 R HA 0.337 4.677 4.340 -0.000 0.000 0.305 457 R C 1.299 177.560 176.300 -0.066 0.000 0.965 457 R CA -0.141 55.938 56.100 -0.034 0.000 0.867 457 R CB 1.904 32.239 30.300 0.059 0.000 1.176 457 R HN 0.693 nan 8.270 nan 0.000 0.447 458 S N 1.386 117.056 115.700 -0.051 0.000 2.440 458 S HA -0.207 4.263 4.470 -0.000 0.000 0.240 458 S C 1.075 175.646 174.600 -0.048 0.000 1.014 458 S CA 1.557 59.720 58.200 -0.061 0.000 0.980 458 S CB -0.113 63.058 63.200 -0.049 0.000 0.775 458 S HN 0.619 nan 8.310 nan 0.000 0.499 459 N N 0.229 118.915 118.700 -0.022 0.000 2.282 459 N HA 0.269 5.009 4.740 -0.000 0.000 0.240 459 N C 0.112 175.633 175.510 0.018 0.000 1.182 459 N CA 0.186 53.232 53.050 -0.007 0.000 0.874 459 N CB 0.763 39.251 38.487 0.002 0.000 1.126 459 N HN 0.398 nan 8.380 nan 0.000 0.516 460 D N -1.622 118.791 120.400 0.022 0.000 2.971 460 D HA 0.370 5.010 4.640 -0.000 0.000 0.221 460 D C 0.372 176.732 176.300 0.100 0.000 1.406 460 D CA 1.175 55.234 54.000 0.099 0.000 1.328 460 D CB 0.551 41.454 40.800 0.172 0.000 1.369 460 D HN 0.160 nan 8.370 nan 0.000 0.364 461 G N -0.306 108.466 108.800 -0.046 0.000 2.359 461 G HA2 0.500 4.460 3.960 -0.000 0.000 0.293 461 G HA3 0.500 4.460 3.960 -0.000 0.000 0.293 461 G C -1.577 173.011 174.900 -0.521 0.000 1.300 461 G CA -0.062 44.971 45.100 -0.112 0.000 0.888 461 G HN 0.494 nan 8.290 nan 0.000 0.541 462 A N -0.889 121.684 122.820 -0.412 0.000 2.292 462 A HA 0.747 5.067 4.320 -0.000 0.000 0.319 462 A C 0.123 177.361 177.584 -0.576 0.000 1.206 462 A CA -0.456 51.246 52.037 -0.557 0.000 0.835 462 A CB 0.589 19.421 19.000 -0.280 0.000 1.164 462 A HN 0.946 nan 8.150 nan 0.000 0.505 463 Y N 1.640 121.785 120.300 -0.257 0.000 2.503 463 Y HA 0.216 4.766 4.550 -0.000 0.000 0.278 463 Y C 1.202 177.105 175.900 0.004 0.000 1.111 463 Y CA 0.670 58.624 58.100 -0.245 0.000 1.270 463 Y CB 0.138 38.321 38.460 -0.462 0.000 1.063 463 Y HN 0.767 nan 8.280 nan 0.000 0.548 464 S N -0.152 115.641 115.700 0.156 0.000 2.615 464 S HA 0.705 5.175 4.470 -0.000 0.000 0.268 464 S C -1.510 173.200 174.600 0.183 0.000 1.146 464 S CA -1.008 57.328 58.200 0.227 0.000 0.818 464 S CB 1.639 65.068 63.200 0.381 0.000 1.111 464 S HN 0.234 nan 8.310 nan 0.000 0.465 465 L N -1.547 119.673 121.223 -0.005 0.000 2.671 465 L HA 1.009 5.349 4.340 -0.000 0.000 0.259 465 L C -1.363 175.251 176.870 -0.427 0.000 1.021 465 L CA -0.944 53.760 54.840 -0.227 0.000 0.871 465 L CB 1.378 43.165 42.059 -0.454 0.000 1.472 465 L HN 1.010 nan 8.230 nan 0.000 0.410 466 V N 2.061 121.737 119.914 -0.397 0.000 2.588 466 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 466 V C -1.040 175.022 176.094 -0.052 0.000 1.042 466 V CA -0.506 61.622 62.300 -0.287 0.000 0.877 466 V CB 1.914 33.537 31.823 -0.334 0.000 0.996 466 V HN 0.794 nan 8.190 nan 0.000 0.425 467 L N 6.804 127.964 121.223 -0.104 0.000 2.259 467 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 467 L C 0.713 177.579 176.870 -0.008 0.000 1.051 467 L CA 0.158 54.978 54.840 -0.034 0.000 0.824 467 L CB 1.398 43.307 42.059 -0.251 0.000 1.206 467 L HN 0.848 nan 8.230 nan 0.000 0.429 468 A N 2.477 125.327 122.820 0.050 0.000 2.594 468 A HA 0.473 4.793 4.320 -0.000 0.000 0.292 468 A C 1.175 178.800 177.584 0.068 0.000 1.026 468 A CA 0.187 52.254 52.037 0.049 0.000 0.983 468 A CB 0.257 19.291 19.000 0.057 0.000 1.233 468 A HN 0.837 nan 8.150 nan 0.000 0.519 469 G N -0.571 108.277 108.800 0.080 0.000 2.321 469 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.287 469 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.287 469 G C 1.041 176.007 174.900 0.109 0.000 1.018 469 G CA 0.697 45.863 45.100 0.109 0.000 0.855 469 G HN 1.354 nan 8.290 nan 0.000 0.507 470 G N -1.470 107.411 108.800 0.135 0.000 2.603 470 G HA2 0.321 4.281 3.960 -0.000 0.000 0.214 470 G HA3 0.321 4.281 3.960 -0.000 0.000 0.214 470 G C 0.302 175.224 174.900 0.038 0.000 1.140 470 G CA 0.317 45.486 45.100 0.115 0.000 0.800 470 G HN 0.461 nan 8.290 nan 0.000 0.533 471 Y N 0.555 120.828 120.300 -0.045 0.000 2.331 471 Y HA 0.246 4.796 4.550 -0.000 0.000 0.334 471 Y C 1.328 177.199 175.900 -0.049 0.000 0.960 471 Y CA -1.601 56.463 58.100 -0.061 0.000 1.130 471 Y CB 1.584 39.971 38.460 -0.122 0.000 1.164 471 Y HN 0.312 nan 8.280 nan 0.000 0.458 472 E N 0.256 120.480 120.200 0.040 0.000 2.267 472 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 472 E C -0.045 176.548 176.600 -0.011 0.000 0.998 472 E CA 1.756 58.146 56.400 -0.017 0.000 0.830 472 E CB 0.129 29.805 29.700 -0.039 0.000 0.751 472 E HN 0.622 nan 8.360 nan 0.000 0.491 473 D N 1.295 121.723 120.400 0.048 0.000 2.340 473 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 473 D C -0.325 175.998 176.300 0.040 0.000 1.039 473 D CA 0.256 54.278 54.000 0.036 0.000 0.866 473 D CB -0.031 40.795 40.800 0.044 0.000 0.913 473 D HN 0.155 nan 8.370 nan 0.000 0.523 474 D N 0.485 120.910 120.400 0.042 0.000 2.424 474 D HA 0.100 4.740 4.640 -0.000 0.000 0.244 474 D C 0.012 176.371 176.300 0.098 0.000 1.134 474 D CA 0.193 54.234 54.000 0.069 0.000 0.881 474 D CB 1.827 42.660 40.800 0.055 0.000 1.191 474 D HN -0.215 nan 8.370 nan 0.000 0.445 475 V N 2.810 122.819 119.914 0.159 0.000 2.447 475 V HA 0.146 4.266 4.120 -0.000 0.000 0.292 475 V C -0.447 175.767 176.094 0.199 0.000 1.021 475 V CA -0.878 61.514 62.300 0.153 0.000 0.850 475 V CB 1.805 33.719 31.823 0.152 0.000 1.005 475 V HN 0.382 nan 8.190 nan 0.000 0.426 476 D N 3.818 124.306 120.400 0.146 0.000 2.329 476 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 476 D C 0.171 176.536 176.300 0.109 0.000 1.088 476 D CA -0.173 53.889 54.000 0.104 0.000 0.835 476 D CB 1.046 41.849 40.800 0.004 0.000 1.078 476 D HN 0.406 nan 8.370 nan 0.000 0.495 477 N N 2.814 121.536 118.700 0.037 0.000 2.416 477 N HA 0.260 5.000 4.740 -0.000 0.000 0.267 477 N C 0.949 176.135 175.510 -0.539 0.000 1.294 477 N CA 0.285 53.304 53.050 -0.050 0.000 0.891 477 N CB 1.130 39.688 38.487 0.118 0.000 1.238 477 N HN 0.715 nan 8.380 nan 0.000 0.508 478 G N 2.165 110.257 108.800 -1.180 0.000 2.950 478 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.299 478 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.299 478 G C 0.919 175.838 174.900 0.031 0.000 1.310 478 G CA 0.233 44.602 45.100 -1.217 0.000 0.994 478 G HN 0.380 nan 8.290 nan 0.000 0.575 479 N N 0.647 119.484 118.700 0.228 0.000 2.520 479 N HA 0.071 4.811 4.740 -0.000 0.000 0.185 479 N C 0.015 175.541 175.510 0.027 0.000 1.068 479 N CA 1.169 54.330 53.050 0.185 0.000 0.911 479 N CB -0.055 38.458 38.487 0.044 0.000 0.961 479 N HN 0.510 nan 8.380 nan 0.000 0.446 480 Y N -0.615 119.795 120.300 0.184 0.000 2.477 480 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 480 Y C -0.578 175.451 175.900 0.215 0.000 0.981 480 Y CA -1.314 56.858 58.100 0.120 0.000 1.033 480 Y CB 1.507 39.985 38.460 0.030 0.000 1.245 480 Y HN -0.106 nan 8.280 nan 0.000 0.455 481 F N -1.529 118.552 119.950 0.218 0.000 2.688 481 F HA 0.686 5.213 4.527 -0.000 0.000 0.308 481 F C -1.468 174.441 175.800 0.181 0.000 1.117 481 F CA -1.054 57.025 58.000 0.132 0.000 0.976 481 F CB 1.211 40.224 39.000 0.021 0.000 1.291 481 F HN 0.237 nan 8.300 nan 0.000 0.439 482 T N 2.973 117.771 114.554 0.407 0.000 2.756 482 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 482 T C -1.438 173.514 174.700 0.420 0.000 0.985 482 T CA -0.215 62.076 62.100 0.319 0.000 0.955 482 T CB 0.180 69.211 68.868 0.273 0.000 0.930 482 T HN 0.582 nan 8.240 nan 0.000 0.451 483 Y N 2.586 123.044 120.300 0.264 0.000 2.376 483 Y HA 0.476 5.026 4.550 -0.000 0.000 0.325 483 Y C 0.571 176.568 175.900 0.160 0.000 1.199 483 Y CA -0.595 57.655 58.100 0.249 0.000 1.206 483 Y CB 1.098 39.720 38.460 0.271 0.000 1.229 483 Y HN 0.513 nan 8.280 nan 0.000 0.480 484 T N 3.801 118.124 114.554 -0.386 0.000 2.867 484 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 484 T C 0.287 174.756 174.700 -0.385 0.000 1.000 484 T CA -0.335 61.601 62.100 -0.274 0.000 1.042 484 T CB 1.142 69.845 68.868 -0.275 0.000 0.973 484 T HN 0.933 nan 8.240 nan 0.000 0.465 485 G N 1.537 110.336 108.800 -0.002 0.000 2.651 485 G HA2 0.449 4.409 3.960 -0.000 0.000 0.260 485 G HA3 0.449 4.409 3.960 -0.000 0.000 0.260 485 G C 0.220 174.948 174.900 -0.286 0.000 1.216 485 G CA -0.606 44.499 45.100 0.009 0.000 0.913 485 G HN 0.837 nan 8.290 nan 0.000 0.535 486 S N -1.314 114.274 115.700 -0.186 0.000 2.713 486 S HA 0.857 5.327 4.470 -0.000 0.000 0.283 486 S C 0.621 175.272 174.600 0.084 0.000 1.161 486 S CA 0.360 58.478 58.200 -0.138 0.000 0.999 486 S CB 1.280 64.445 63.200 -0.059 0.000 1.039 486 S HN 2.515 nan 8.310 nan 0.000 0.548 487 G N -0.045 108.873 108.800 0.197 0.000 2.548 487 G HA2 0.371 4.331 3.960 -0.000 0.000 0.208 487 G HA3 0.371 4.331 3.960 -0.000 0.000 0.208 487 G C 0.639 175.616 174.900 0.128 0.000 1.308 487 G CA 0.241 45.420 45.100 0.132 0.000 0.924 487 G HN 2.459 nan 8.290 nan 0.000 0.540 488 G N -1.117 107.714 108.800 0.052 0.000 2.198 488 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.260 488 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.260 488 G C 0.350 175.190 174.900 -0.099 0.000 1.025 488 G CA 1.929 47.017 45.100 -0.020 0.000 0.769 488 G HN 1.108 nan 8.290 nan 0.000 0.507 489 R N -0.864 119.596 120.500 -0.066 0.000 2.854 489 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 489 R C -1.500 174.751 176.300 -0.081 0.000 0.994 489 R CA -0.960 55.083 56.100 -0.094 0.000 0.945 489 R CB 1.280 31.538 30.300 -0.070 0.000 1.194 489 R HN 0.114 nan 8.270 nan 0.000 0.476 490 D N 1.709 122.058 120.400 -0.085 0.000 2.477 490 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 490 D C 0.085 176.357 176.300 -0.046 0.000 1.102 490 D CA -0.257 53.706 54.000 -0.062 0.000 0.901 490 D CB 0.642 41.402 40.800 -0.066 0.000 1.026 490 D HN 0.393 nan 8.370 nan 0.000 0.515 491 L N 2.338 123.541 121.223 -0.034 0.000 2.645 491 L HA 0.135 4.475 4.340 -0.000 0.000 0.234 491 L C 0.812 177.669 176.870 -0.020 0.000 1.165 491 L CA -0.329 54.495 54.840 -0.027 0.000 0.944 491 L CB -0.728 41.319 42.059 -0.020 0.000 1.149 491 L HN 0.344 nan 8.230 nan 0.000 0.446 492 S N -0.044 115.643 115.700 -0.021 0.000 2.563 492 S HA 0.318 4.788 4.470 -0.000 0.000 0.284 492 S C 1.218 175.810 174.600 -0.013 0.000 1.331 492 S CA 0.226 58.416 58.200 -0.015 0.000 1.047 492 S CB 1.117 64.308 63.200 -0.015 0.000 0.859 492 S HN 0.541 nan 8.310 nan 0.000 0.514 493 G N 1.310 110.104 108.800 -0.010 0.000 2.131 493 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.201 493 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.201 493 G C 0.150 175.046 174.900 -0.007 0.000 1.000 493 G CA -0.013 45.083 45.100 -0.008 0.000 0.680 493 G HN 1.709 nan 8.290 nan 0.000 0.514 494 N N -0.860 117.836 118.700 -0.007 0.000 2.696 494 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 494 N C 0.280 175.786 175.510 -0.006 0.000 1.031 494 N CA 1.988 55.035 53.050 -0.006 0.000 0.730 494 N CB -0.826 37.660 38.487 -0.003 0.000 0.894 494 N HN 0.953 nan 8.380 nan 0.000 0.544 495 K N 0.244 120.639 120.400 -0.010 0.000 2.280 495 K HA 0.532 4.852 4.320 -0.000 0.000 0.234 495 K C 0.884 177.476 176.600 -0.012 0.000 1.028 495 K CA -0.938 55.342 56.287 -0.011 0.000 0.882 495 K CB 1.089 33.579 32.500 -0.017 0.000 1.194 495 K HN 0.059 nan 8.250 nan 0.000 0.458 496 R N -0.157 120.335 120.500 -0.013 0.000 2.521 496 R HA 0.211 4.551 4.340 -0.000 0.000 0.289 496 R C -0.221 176.070 176.300 -0.015 0.000 0.936 496 R CA 0.150 56.242 56.100 -0.012 0.000 1.089 496 R CB 1.342 31.636 30.300 -0.010 0.000 1.348 496 R HN 0.574 nan 8.270 nan 0.000 0.536 497 T N 0.259 114.795 114.554 -0.030 0.000 2.889 497 T HA 0.773 5.123 4.350 -0.000 0.000 0.315 497 T C -1.455 173.200 174.700 -0.074 0.000 1.291 497 T CA -0.358 61.705 62.100 -0.061 0.000 1.028 497 T CB 2.489 71.324 68.868 -0.056 0.000 1.235 497 T HN 0.220 nan 8.240 nan 0.000 0.491 498 A N 0.884 123.633 122.820 -0.118 0.000 2.511 498 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 498 A C -0.209 177.288 177.584 -0.144 0.000 1.098 498 A CA -0.347 51.628 52.037 -0.103 0.000 0.643 498 A CB 0.487 19.439 19.000 -0.079 0.000 1.302 498 A HN 1.118 nan 8.150 nan 0.000 0.446 499 G N -0.485 108.254 108.800 -0.101 0.000 2.528 499 G HA2 0.513 4.473 3.960 -0.000 0.000 0.289 499 G HA3 0.513 4.473 3.960 -0.000 0.000 0.289 499 G C -0.612 174.232 174.900 -0.093 0.000 1.192 499 G CA -0.355 44.690 45.100 -0.092 0.000 0.921 499 G HN 0.587 nan 8.290 nan 0.000 0.512 500 Q N -0.374 119.397 119.800 -0.048 0.000 2.311 500 Q HA 0.214 4.553 4.340 -0.000 0.000 0.272 500 Q C 0.879 176.764 176.000 -0.192 0.000 1.012 500 Q CA 0.372 56.138 55.803 -0.062 0.000 0.891 500 Q CB 1.360 30.165 28.738 0.112 0.000 1.201 500 Q HN 0.663 nan 8.270 nan 0.000 0.391 501 S N -0.858 114.511 115.700 -0.552 0.000 2.893 501 S HA 0.292 4.762 4.470 -0.000 0.000 0.258 501 S C 0.009 173.856 174.600 -1.255 0.000 1.034 501 S CA 0.137 57.856 58.200 -0.801 0.000 1.167 501 S CB 0.342 63.362 63.200 -0.300 0.000 1.137 501 S HN 0.536 nan 8.310 nan 0.000 0.650 502 S N 0.181 115.136 115.700 -1.242 0.000 2.595 502 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 502 S C -2.152 172.269 174.600 -0.298 0.000 1.145 502 S CA -0.854 56.933 58.200 -0.688 0.000 0.825 502 S CB 0.634 63.662 63.200 -0.286 0.000 1.107 502 S HN 0.007 nan 8.310 nan 0.000 0.461 503 D N 1.846 122.244 120.400 -0.004 0.000 2.414 503 D HA 0.255 4.894 4.640 -0.000 0.000 0.242 503 D C 0.240 176.593 176.300 0.089 0.000 1.129 503 D CA 0.232 54.294 54.000 0.104 0.000 0.885 503 D CB 0.440 41.318 40.800 0.129 0.000 1.198 503 D HN 0.485 nan 8.370 nan 0.000 0.437 504 Q N 1.203 121.085 119.800 0.137 0.000 2.317 504 Q HA 0.354 4.694 4.340 -0.000 0.000 0.229 504 Q C -0.120 176.070 176.000 0.316 0.000 0.984 504 Q CA -0.192 55.737 55.803 0.210 0.000 0.911 504 Q CB 1.264 30.168 28.738 0.278 0.000 1.217 504 Q HN 0.203 nan 8.270 nan 0.000 0.501 505 K N 0.888 121.457 120.400 0.280 0.000 2.385 505 K HA 0.321 4.641 4.320 -0.000 0.000 0.248 505 K C -0.965 175.648 176.600 0.021 0.000 0.955 505 K CA -0.934 55.497 56.287 0.240 0.000 0.816 505 K CB 1.389 33.959 32.500 0.118 0.000 1.250 505 K HN 0.272 nan 8.250 nan 0.000 0.434 506 L N 2.874 123.994 121.223 -0.172 0.000 2.533 506 L HA 0.104 4.444 4.340 -0.000 0.000 0.239 506 L C -0.469 176.247 176.870 -0.256 0.000 1.376 506 L CA 0.617 55.126 54.840 -0.550 0.000 1.240 506 L CB -0.996 40.586 42.059 -0.795 0.000 1.487 506 L HN 0.747 nan 8.230 nan 0.000 0.419 507 T N -2.279 112.181 114.554 -0.156 0.000 2.864 507 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 507 T C 0.591 175.239 174.700 -0.087 0.000 1.082 507 T CA -0.573 61.470 62.100 -0.095 0.000 1.009 507 T CB 1.541 70.384 68.868 -0.042 0.000 1.234 507 T HN 0.311 nan 8.240 nan 0.000 0.526 508 N N 1.368 120.029 118.700 -0.066 0.000 1.194 508 N HA -0.270 4.470 4.740 -0.000 0.000 0.131 508 N C 1.032 176.495 175.510 -0.078 0.000 0.688 508 N CA 1.685 54.702 53.050 -0.055 0.000 0.927 508 N CB -1.470 36.998 38.487 -0.031 0.000 1.224 508 N HN 0.784 nan 8.380 nan 0.000 0.529 509 N N 1.971 120.631 118.700 -0.066 0.000 2.166 509 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 509 N C 1.176 176.602 175.510 -0.140 0.000 1.019 509 N CA 1.155 54.153 53.050 -0.088 0.000 0.856 509 N CB -0.618 37.838 38.487 -0.052 0.000 0.993 509 N HN 0.413 nan 8.380 nan 0.000 0.426 510 N N 0.849 119.476 118.700 -0.121 0.000 2.188 510 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 510 N C 1.736 177.125 175.510 -0.202 0.000 1.018 510 N CA 0.518 53.496 53.050 -0.121 0.000 0.858 510 N CB -0.238 38.198 38.487 -0.086 0.000 0.989 510 N HN 0.356 nan 8.380 nan 0.000 0.426 511 R N 0.757 121.123 120.500 -0.223 0.000 2.092 511 R HA 0.058 4.398 4.340 -0.000 0.000 0.231 511 R C 1.950 178.121 176.300 -0.215 0.000 1.119 511 R CA 1.081 57.034 56.100 -0.245 0.000 0.970 511 R CB -0.103 30.088 30.300 -0.181 0.000 0.864 511 R HN 0.165 nan 8.270 nan 0.000 0.440 512 A N 1.176 123.883 122.820 -0.188 0.000 1.877 512 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 512 A C 1.998 179.449 177.584 -0.222 0.000 1.186 512 A CA 1.232 53.153 52.037 -0.194 0.000 0.620 512 A CB -0.650 18.228 19.000 -0.203 0.000 0.822 512 A HN 0.358 nan 8.150 nan 0.000 0.443 513 L N -0.286 120.774 121.223 -0.272 0.000 2.083 513 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 513 L C 2.666 179.402 176.870 -0.224 0.000 1.083 513 L CA 1.999 56.649 54.840 -0.316 0.000 0.752 513 L CB -0.807 40.871 42.059 -0.634 0.000 0.899 513 L HN 0.364 nan 8.230 nan 0.000 0.433 514 A N -0.682 121.979 122.820 -0.264 0.000 1.933 514 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 514 A C 2.223 179.612 177.584 -0.326 0.000 1.175 514 A CA 1.776 53.461 52.037 -0.586 0.000 0.628 514 A CB -0.829 17.593 19.000 -0.963 0.000 0.814 514 A HN 0.489 nan 8.150 nan 0.000 0.444 515 L N -0.451 120.650 121.223 -0.202 0.000 2.191 515 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 515 L C 1.978 178.810 176.870 -0.063 0.000 1.103 515 L CA 1.196 55.972 54.840 -0.106 0.000 0.769 515 L CB -0.667 41.337 42.059 -0.092 0.000 0.908 515 L HN 0.368 nan 8.230 nan 0.000 0.438 516 N N -0.680 117.985 118.700 -0.058 0.000 2.309 516 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 516 N C 0.783 176.325 175.510 0.054 0.000 1.018 516 N CA 0.458 53.494 53.050 -0.022 0.000 0.876 516 N CB -0.362 38.124 38.487 -0.001 0.000 0.972 516 N HN 0.259 nan 8.380 nan 0.000 0.434 517 C N 2.261 121.626 119.300 0.107 0.000 2.633 517 C HA -0.049 4.411 4.460 -0.000 0.000 0.415 517 C C 0.942 176.046 174.990 0.190 0.000 1.393 517 C CA -0.699 58.454 59.018 0.225 0.000 1.700 517 C CB -1.192 26.782 27.740 0.390 0.000 2.541 517 C HN 0.480 nan 8.230 nan 0.000 0.603 518 H N 4.737 123.876 119.070 0.116 0.000 3.460 518 H HA 0.275 4.831 4.556 -0.000 0.000 0.238 518 H C 0.120 175.498 175.328 0.084 0.000 1.752 518 H CA 1.066 57.155 56.048 0.068 0.000 1.503 518 H CB -0.319 29.468 29.762 0.042 0.000 1.830 518 H HN 0.801 nan 8.280 nan 0.000 0.614 519 S N 3.822 119.501 115.700 -0.035 0.000 2.586 519 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 519 S C -2.949 171.659 174.600 0.014 0.000 1.131 519 S CA -1.063 57.133 58.200 -0.006 0.000 0.848 519 S CB 1.213 64.473 63.200 0.099 0.000 1.091 519 S HN 0.333 nan 8.310 nan 0.000 0.453 520 P HA 0.242 nan 4.420 nan 0.000 0.265 520 P C -0.478 176.872 177.300 0.082 0.000 1.193 520 P CA -0.293 62.819 63.100 0.020 0.000 0.765 520 P CB 0.088 31.794 31.700 0.011 0.000 0.823 521 I N 3.411 124.024 120.570 0.072 0.000 2.742 521 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 521 I C 0.099 176.294 176.117 0.130 0.000 1.186 521 I CA 0.688 62.054 61.300 0.111 0.000 1.417 521 I CB -0.522 37.490 38.000 0.021 0.000 1.377 521 I HN 0.235 nan 8.210 nan 0.000 0.556 522 N N 5.896 124.731 118.700 0.225 0.000 2.443 522 N HA 0.129 4.869 4.740 -0.000 0.000 0.269 522 N C 0.549 176.183 175.510 0.207 0.000 0.985 522 N CA -0.375 52.771 53.050 0.160 0.000 0.921 522 N CB 1.535 40.082 38.487 0.099 0.000 1.195 522 N HN 0.582 nan 8.380 nan 0.000 0.492 523 E N 2.304 122.598 120.200 0.157 0.000 2.333 523 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 523 E C 0.279 177.095 176.600 0.360 0.000 1.010 523 E CA 1.497 58.014 56.400 0.195 0.000 0.841 523 E CB 0.235 30.018 29.700 0.138 0.000 0.757 523 E HN 0.555 nan 8.360 nan 0.000 0.508 524 K N -1.142 119.434 120.400 0.292 0.000 2.387 524 K HA 0.335 4.655 4.320 -0.000 0.000 0.203 524 K C 0.092 176.851 176.600 0.266 0.000 1.030 524 K CA 0.334 56.783 56.287 0.271 0.000 1.099 524 K CB 1.243 33.819 32.500 0.125 0.000 0.863 524 K HN 0.140 nan 8.250 nan 0.000 0.529 525 G N 0.842 109.827 108.800 0.309 0.000 2.629 525 G HA2 0.188 4.148 3.960 -0.000 0.000 0.686 525 G HA3 0.188 4.148 3.960 -0.000 0.000 0.686 525 G C -1.184 173.505 174.900 -0.351 0.000 1.232 525 G CA -0.654 44.422 45.100 -0.040 0.000 0.803 525 G HN 0.306 nan 8.290 nan 0.000 0.638 526 A N 0.034 122.368 122.820 -0.811 0.000 2.581 526 A HA 0.935 5.255 4.320 -0.000 0.000 0.290 526 A C -0.574 176.863 177.584 -0.245 0.000 1.119 526 A CA 0.413 52.216 52.037 -0.389 0.000 0.670 526 A CB 1.851 20.727 19.000 -0.207 0.000 1.280 526 A HN 1.448 nan 8.150 nan 0.000 0.425 527 E N 0.191 120.359 120.200 -0.053 0.000 2.248 527 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 527 E C -0.389 176.279 176.600 0.112 0.000 0.877 527 E CA -0.758 55.665 56.400 0.039 0.000 0.759 527 E CB 1.986 31.695 29.700 0.015 0.000 1.182 527 E HN 1.105 nan 8.360 nan 0.000 0.418 528 A N 2.843 125.774 122.820 0.184 0.000 2.388 528 A HA 0.487 4.807 4.320 -0.000 0.000 0.257 528 A C 0.051 177.770 177.584 0.224 0.000 1.095 528 A CA 0.248 52.430 52.037 0.242 0.000 0.791 528 A CB 0.627 19.820 19.000 0.322 0.000 1.029 528 A HN 0.726 nan 8.150 nan 0.000 0.489 529 E N 2.050 122.400 120.200 0.251 0.000 1.986 529 E HA 0.475 4.825 4.350 -0.000 0.000 0.264 529 E C -0.238 176.444 176.600 0.136 0.000 1.023 529 E CA -0.074 56.441 56.400 0.192 0.000 0.834 529 E CB 0.058 29.871 29.700 0.189 0.000 1.111 529 E HN 1.049 nan 8.360 nan 0.000 0.417 530 D N 1.536 121.983 120.400 0.079 0.000 3.335 530 D HA -0.163 4.477 4.640 -0.000 0.000 0.254 530 D C 0.846 177.045 176.300 -0.169 0.000 1.055 530 D CA 0.838 54.779 54.000 -0.099 0.000 0.971 530 D CB -1.473 39.188 40.800 -0.233 0.000 0.990 530 D HN 0.728 nan 8.370 nan 0.000 0.423 531 W N 2.734 124.022 121.300 -0.019 0.000 2.341 531 W HA -0.189 4.471 4.660 -0.000 0.000 0.283 531 W C 1.428 177.927 176.519 -0.033 0.000 1.215 531 W CA 1.132 58.484 57.345 0.013 0.000 1.211 531 W CB -0.959 28.526 29.460 0.042 0.000 1.131 531 W HN 0.336 nan 8.180 nan 0.000 0.552 532 R N 0.845 120.738 120.500 -1.012 0.000 2.189 532 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 532 R C 2.195 178.228 176.300 -0.444 0.000 1.092 532 R CA 1.389 56.948 56.100 -0.902 0.000 0.989 532 R CB -0.324 29.371 30.300 -1.009 0.000 0.876 532 R HN 0.413 nan 8.270 nan 0.000 0.457 533 Q N -0.053 119.492 119.800 -0.424 0.000 2.451 533 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 533 Q C 0.859 176.790 176.000 -0.114 0.000 0.947 533 Q CA 0.049 55.636 55.803 -0.359 0.000 0.937 533 Q CB 0.596 28.893 28.738 -0.734 0.000 1.025 533 Q HN 0.259 nan 8.270 nan 0.000 0.511 534 G N 1.145 109.930 108.800 -0.025 0.000 2.684 534 G HA2 0.062 4.022 3.960 -0.000 0.000 0.255 534 G HA3 0.062 4.022 3.960 -0.000 0.000 0.255 534 G C -0.432 174.456 174.900 -0.019 0.000 1.219 534 G CA -0.545 44.608 45.100 0.088 0.000 0.901 534 G HN 0.058 nan 8.290 nan 0.000 0.548 535 K N 1.608 121.963 120.400 -0.075 0.000 2.298 535 K HA 0.198 4.518 4.320 -0.000 0.000 0.280 535 K C -2.122 174.453 176.600 -0.041 0.000 1.032 535 K CA -1.146 55.009 56.287 -0.220 0.000 0.958 535 K CB 1.204 33.414 32.500 -0.482 0.000 0.978 535 K HN 0.318 nan 8.250 nan 0.000 0.472 536 P HA 0.083 nan 4.420 nan 0.000 0.275 536 P C -0.752 176.688 177.300 0.233 0.000 1.228 536 P CA -0.321 62.860 63.100 0.135 0.000 0.786 536 P CB 0.964 32.739 31.700 0.125 0.000 0.927 537 V N 4.082 124.128 119.914 0.221 0.000 2.531 537 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 537 V C 0.668 176.926 176.094 0.274 0.000 1.034 537 V CA -0.837 61.589 62.300 0.210 0.000 0.865 537 V CB 1.718 33.614 31.823 0.122 0.000 0.995 537 V HN 0.466 nan 8.190 nan 0.000 0.424 538 R N 2.718 123.393 120.500 0.292 0.000 2.340 538 R HA 0.590 4.930 4.340 -0.000 0.000 0.300 538 R C -0.920 175.582 176.300 0.336 0.000 1.069 538 R CA -0.340 56.015 56.100 0.425 0.000 0.984 538 R CB 1.419 31.956 30.300 0.394 0.000 1.003 538 R HN 0.505 nan 8.270 nan 0.000 0.459 539 V N 4.236 124.359 119.914 0.349 0.000 2.459 539 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 539 V C -0.174 176.017 176.094 0.161 0.000 1.029 539 V CA -0.732 61.633 62.300 0.110 0.000 0.874 539 V CB 2.036 33.786 31.823 -0.121 0.000 0.985 539 V HN 0.439 nan 8.190 nan 0.000 0.438 540 V N 5.613 125.554 119.914 0.045 0.000 2.540 540 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 540 V C -0.085 175.998 176.094 -0.018 0.000 1.035 540 V CA -0.819 61.543 62.300 0.103 0.000 0.873 540 V CB 2.060 33.928 31.823 0.075 0.000 0.992 540 V HN 0.783 nan 8.190 nan 0.000 0.428 541 R N 3.292 123.815 120.500 0.039 0.000 2.338 541 R HA 0.404 4.744 4.340 -0.000 0.000 0.317 541 R C -0.445 175.877 176.300 0.036 0.000 0.968 541 R CA -0.518 55.577 56.100 -0.009 0.000 0.849 541 R CB 1.511 31.810 30.300 -0.001 0.000 1.128 541 R HN 0.759 nan 8.270 nan 0.000 0.448 542 N N 3.111 121.818 118.700 0.013 0.000 2.466 542 N HA 0.045 4.785 4.740 -0.000 0.000 0.294 542 N C 1.014 176.536 175.510 0.020 0.000 1.129 542 N CA -0.384 52.684 53.050 0.029 0.000 0.931 542 N CB 1.345 39.849 38.487 0.028 0.000 1.193 542 N HN 0.486 nan 8.380 nan 0.000 0.500 543 M N 2.810 122.421 119.600 0.019 0.000 2.213 543 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 543 M C 1.226 177.528 176.300 0.004 0.000 1.062 543 M CA 1.577 56.882 55.300 0.009 0.000 1.105 543 M CB -0.465 32.138 32.600 0.005 0.000 1.385 543 M HN 0.412 nan 8.290 nan 0.000 0.417 544 K N 0.725 121.133 120.400 0.014 0.000 2.442 544 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 544 K C 1.879 178.485 176.600 0.009 0.000 1.044 544 K CA 0.940 57.234 56.287 0.013 0.000 0.948 544 K CB -0.596 31.922 32.500 0.030 0.000 0.762 544 K HN 0.680 nan 8.250 nan 0.000 0.472 545 G N 0.256 109.063 108.800 0.011 0.000 2.920 545 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.208 545 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.208 545 G C 1.229 176.127 174.900 -0.004 0.000 1.159 545 G CA 0.258 45.369 45.100 0.018 0.000 0.784 545 G HN 0.360 nan 8.290 nan 0.000 0.535 546 G N 0.396 109.179 108.800 -0.029 0.000 2.598 546 G HA2 0.147 4.107 3.960 -0.000 0.000 0.215 546 G HA3 0.147 4.107 3.960 -0.000 0.000 0.215 546 G C 1.675 176.514 174.900 -0.102 0.000 1.131 546 G CA 1.356 46.424 45.100 -0.052 0.000 0.785 546 G HN 0.644 nan 8.290 nan 0.000 0.539 547 K N 0.084 120.381 120.400 -0.172 0.000 2.217 547 K HA 0.005 4.325 4.320 -0.000 0.000 0.202 547 K C 1.584 177.858 176.600 -0.543 0.000 1.051 547 K CA 1.219 57.284 56.287 -0.369 0.000 0.952 547 K CB -0.494 31.715 32.500 -0.485 0.000 0.736 547 K HN 0.572 nan 8.250 nan 0.000 0.453 548 H N -1.552 117.519 119.070 0.002 0.000 2.885 548 H HA 0.328 4.884 4.556 -0.000 0.000 0.254 548 H C -0.845 174.490 175.328 0.011 0.000 1.185 548 H CA 0.037 56.090 56.048 0.008 0.000 1.029 548 H CB 0.646 30.420 29.762 0.020 0.000 1.743 548 H HN 0.311 nan 8.280 nan 0.000 0.632 549 S N 1.200 116.931 115.700 0.053 0.000 2.546 549 S HA 0.234 4.704 4.470 -0.000 0.000 0.272 549 S C 0.464 175.022 174.600 -0.071 0.000 1.140 549 S CA -0.825 57.397 58.200 0.035 0.000 0.920 549 S CB 1.481 64.717 63.200 0.060 0.000 1.083 549 S HN 0.472 nan 8.310 nan 0.000 0.476 550 K N 2.545 122.825 120.400 -0.201 0.000 2.417 550 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 550 K C -0.146 176.101 176.600 -0.589 0.000 1.023 550 K CA 0.303 56.361 56.287 -0.381 0.000 1.122 550 K CB -0.146 32.076 32.500 -0.464 0.000 0.850 550 K HN 0.634 nan 8.250 nan 0.000 0.521 551 Y N 1.037 121.197 120.300 -0.234 0.000 2.442 551 Y HA 0.343 4.893 4.550 -0.000 0.000 0.250 551 Y C 1.021 176.803 175.900 -0.198 0.000 1.113 551 Y CA -0.574 57.298 58.100 -0.380 0.000 1.273 551 Y CB 0.494 38.531 38.460 -0.704 0.000 1.138 551 Y HN 0.118 nan 8.280 nan 0.000 0.522 552 A N 2.780 125.590 122.820 -0.017 0.000 2.407 552 A HA 0.336 4.656 4.320 -0.000 0.000 0.248 552 A C -2.095 175.501 177.584 0.021 0.000 1.082 552 A CA -1.208 50.831 52.037 0.004 0.000 0.785 552 A CB -0.403 18.591 19.000 -0.010 0.000 1.020 552 A HN 0.016 nan 8.150 nan 0.000 0.489 553 P HA 0.236 nan 4.420 nan 0.000 0.274 553 P C 0.540 177.852 177.300 0.019 0.000 1.237 553 P CA 0.303 63.429 63.100 0.044 0.000 0.793 553 P CB 1.206 32.937 31.700 0.051 0.000 0.977 554 A N 1.252 124.082 122.820 0.017 0.000 2.014 554 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 554 A C 1.019 178.609 177.584 0.010 0.000 1.163 554 A CA 1.234 53.277 52.037 0.009 0.000 0.652 554 A CB -0.454 18.554 19.000 0.013 0.000 0.808 554 A HN 0.727 nan 8.150 nan 0.000 0.449 555 E N -2.575 117.630 120.200 0.008 0.000 2.356 555 E HA 0.463 4.813 4.350 -0.000 0.000 0.275 555 E C 0.491 177.074 176.600 -0.029 0.000 0.904 555 E CA -0.247 56.151 56.400 -0.003 0.000 0.757 555 E CB 1.428 31.136 29.700 0.014 0.000 1.232 555 E HN 0.713 nan 8.360 nan 0.000 0.442 556 G N 3.250 112.016 108.800 -0.058 0.000 2.582 556 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.288 556 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.288 556 G C -0.475 174.432 174.900 0.012 0.000 1.247 556 G CA 0.129 45.185 45.100 -0.074 0.000 0.972 556 G HN 0.657 nan 8.290 nan 0.000 0.557 557 N N 0.451 119.199 118.700 0.081 0.000 2.272 557 N HA 0.601 5.341 4.740 -0.000 0.000 0.305 557 N C -0.389 175.273 175.510 0.254 0.000 1.103 557 N CA -0.598 52.562 53.050 0.182 0.000 0.791 557 N CB 2.311 40.947 38.487 0.247 0.000 1.356 557 N HN 0.738 nan 8.380 nan 0.000 0.486 558 R N 1.567 122.217 120.500 0.250 0.000 2.574 558 R HA 0.192 4.532 4.340 -0.000 0.000 0.288 558 R C -1.544 174.965 176.300 0.349 0.000 1.004 558 R CA -0.637 55.604 56.100 0.235 0.000 0.895 558 R CB 1.321 31.703 30.300 0.137 0.000 1.191 558 R HN 0.537 nan 8.270 nan 0.000 0.444 559 Y N 4.109 124.578 120.300 0.281 0.000 2.436 559 Y HA 0.179 4.729 4.550 -0.000 0.000 0.343 559 Y C -0.230 175.796 175.900 0.210 0.000 1.008 559 Y CA -0.146 58.133 58.100 0.298 0.000 1.241 559 Y CB 1.102 39.794 38.460 0.388 0.000 1.153 559 Y HN 0.666 nan 8.280 nan 0.000 0.521 560 D N 4.097 124.371 120.400 -0.210 0.000 2.369 560 D HA 0.303 4.943 4.640 -0.000 0.000 0.211 560 D C 0.905 177.035 176.300 -0.283 0.000 1.077 560 D CA 1.130 55.050 54.000 -0.133 0.000 0.842 560 D CB 0.342 41.292 40.800 0.250 0.000 0.947 560 D HN 0.904 nan 8.370 nan 0.000 0.509 561 G N 0.454 108.740 108.800 -0.857 0.000 2.483 561 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.521 561 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.521 561 G C -0.993 173.963 174.900 0.092 0.000 1.278 561 G CA -0.957 43.889 45.100 -0.423 0.000 0.965 561 G HN 0.002 nan 8.290 nan 0.000 0.504 562 I N 0.859 121.509 120.570 0.133 0.000 2.395 562 I HA 0.549 4.719 4.170 -0.000 0.000 0.289 562 I C 0.134 176.343 176.117 0.153 0.000 1.023 562 I CA -0.350 61.085 61.300 0.225 0.000 1.350 562 I CB 0.431 38.524 38.000 0.155 0.000 1.409 562 I HN 0.514 nan 8.210 nan 0.000 0.507 563 Y N 5.002 125.377 120.300 0.125 0.000 2.602 563 Y HA 0.516 5.066 4.550 -0.000 0.000 0.342 563 Y C 0.210 176.178 175.900 0.113 0.000 1.029 563 Y CA -0.984 57.181 58.100 0.107 0.000 1.080 563 Y CB 2.074 40.585 38.460 0.086 0.000 1.284 563 Y HN 0.324 nan 8.280 nan 0.000 0.485 564 K N 0.908 121.489 120.400 0.301 0.000 2.435 564 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 564 K C -1.534 175.202 176.600 0.225 0.000 0.954 564 K CA -0.978 55.477 56.287 0.279 0.000 0.820 564 K CB 2.592 35.346 32.500 0.422 0.000 1.292 564 K HN 0.356 nan 8.250 nan 0.000 0.436 565 V N 2.913 122.950 119.914 0.205 0.000 2.389 565 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 565 V C 1.430 177.688 176.094 0.273 0.000 1.049 565 V CA -0.182 62.242 62.300 0.206 0.000 0.932 565 V CB 0.902 32.856 31.823 0.219 0.000 1.011 565 V HN 0.555 nan 8.190 nan 0.000 0.475 566 V N 4.680 124.721 119.914 0.211 0.000 2.488 566 V HA 0.031 4.151 4.120 -0.000 0.000 0.246 566 V C 0.684 176.923 176.094 0.242 0.000 1.046 566 V CA 1.597 64.013 62.300 0.194 0.000 1.053 566 V CB -0.640 31.175 31.823 -0.014 0.000 0.679 566 V HN 1.065 nan 8.190 nan 0.000 0.458 567 K N -0.255 120.330 120.400 0.308 0.000 2.642 567 K HA 0.519 4.839 4.320 -0.000 0.000 0.290 567 K C -1.478 175.437 176.600 0.525 0.000 1.006 567 K CA -0.962 55.529 56.287 0.341 0.000 0.869 567 K CB 1.352 33.973 32.500 0.202 0.000 1.499 567 K HN 0.131 nan 8.250 nan 0.000 0.403 568 Y N -1.736 118.775 120.300 0.351 0.000 2.562 568 Y HA 0.880 5.430 4.550 -0.000 0.000 0.345 568 Y C -1.647 174.492 175.900 0.398 0.000 1.045 568 Y CA -1.071 57.114 58.100 0.141 0.000 1.028 568 Y CB 1.598 39.938 38.460 -0.199 0.000 1.297 568 Y HN 0.999 nan 8.280 nan 0.000 0.463 569 W N 0.934 122.282 121.300 0.079 0.000 3.153 569 W HA 0.835 5.495 4.660 -0.000 0.000 0.316 569 W C -3.621 172.641 176.519 -0.429 0.000 1.255 569 W CA -2.064 55.225 57.345 -0.093 0.000 1.192 569 W CB 1.143 30.514 29.460 -0.148 0.000 1.400 569 W HN 0.490 nan 8.180 nan 0.000 0.568 570 P HA 0.488 nan 4.420 nan 0.000 0.296 570 P C -1.377 175.708 177.300 -0.359 0.000 1.310 570 P CA -0.213 62.265 63.100 -1.036 0.000 0.900 570 P CB 2.683 33.514 31.700 -1.449 0.000 1.111 571 E N 0.800 120.821 120.200 -0.299 0.000 2.396 571 E HA 0.352 4.702 4.350 -0.000 0.000 0.280 571 E C -1.097 175.449 176.600 -0.090 0.000 1.065 571 E CA -1.137 55.208 56.400 -0.092 0.000 0.831 571 E CB 0.863 30.619 29.700 0.094 0.000 1.272 571 E HN 0.201 nan 8.360 nan 0.000 0.443 572 R N 1.102 121.574 120.500 -0.048 0.000 2.401 572 R HA 0.347 4.687 4.340 -0.000 0.000 0.299 572 R C 0.512 176.804 176.300 -0.013 0.000 1.064 572 R CA 0.423 56.503 56.100 -0.033 0.000 1.000 572 R CB 0.990 31.262 30.300 -0.047 0.000 0.973 572 R HN 0.625 nan 8.270 nan 0.000 0.438 573 G N 1.413 110.217 108.800 0.007 0.000 2.563 573 G HA2 0.022 3.982 3.960 -0.000 0.000 0.283 573 G HA3 0.022 3.982 3.960 -0.000 0.000 0.283 573 G C 0.401 175.306 174.900 0.009 0.000 1.309 573 G CA -0.570 44.542 45.100 0.020 0.000 1.022 573 G HN 0.550 nan 8.290 nan 0.000 0.501 574 K N -0.490 119.917 120.400 0.010 0.000 2.218 574 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 574 K C 2.702 179.297 176.600 -0.009 0.000 1.046 574 K CA 1.740 58.024 56.287 -0.005 0.000 0.933 574 K CB -0.077 32.418 32.500 -0.009 0.000 0.728 574 K HN 0.445 nan 8.250 nan 0.000 0.454 575 S N -0.843 114.869 115.700 0.020 0.000 2.522 575 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 575 S C 1.575 176.110 174.600 -0.108 0.000 0.986 575 S CA 0.595 58.815 58.200 0.032 0.000 0.929 575 S CB 0.223 63.535 63.200 0.188 0.000 0.769 575 S HN 0.472 nan 8.310 nan 0.000 0.529 576 G N 0.008 108.732 108.800 -0.127 0.000 2.213 576 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 576 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 576 G C -0.130 174.571 174.900 -0.333 0.000 0.991 576 G CA -0.026 44.917 45.100 -0.263 0.000 0.629 576 G HN 0.471 nan 8.290 nan 0.000 0.517 577 F N 0.541 120.483 119.950 -0.013 0.000 2.379 577 F HA 0.706 5.233 4.527 -0.000 0.000 0.332 577 F C 0.742 176.527 175.800 -0.026 0.000 1.096 577 F CA -1.193 56.800 58.000 -0.012 0.000 1.105 577 F CB 1.243 40.243 39.000 0.001 0.000 1.189 577 F HN 0.114 nan 8.300 nan 0.000 0.515 578 L N 4.385 125.708 121.223 0.167 0.000 2.490 578 L HA 0.411 4.751 4.340 -0.000 0.000 0.274 578 L C -0.430 176.449 176.870 0.015 0.000 1.201 578 L CA 0.139 54.993 54.840 0.022 0.000 0.869 578 L CB 0.187 42.235 42.059 -0.019 0.000 1.123 578 L HN 0.426 nan 8.230 nan 0.000 0.484 579 V N 1.532 121.392 119.914 -0.090 0.000 3.007 579 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 579 V C -1.024 174.918 176.094 -0.253 0.000 1.120 579 V CA -1.055 61.210 62.300 -0.058 0.000 0.980 579 V CB 1.291 33.116 31.823 0.004 0.000 1.033 579 V HN 0.821 nan 8.190 nan 0.000 0.429 580 W N 2.107 123.351 121.300 -0.094 0.000 2.365 580 W HA 0.760 5.420 4.660 -0.000 0.000 0.316 580 W C 0.559 176.854 176.519 -0.374 0.000 1.164 580 W CA -0.195 57.011 57.345 -0.232 0.000 1.204 580 W CB 1.496 30.892 29.460 -0.107 0.000 1.213 580 W HN 0.512 nan 8.180 nan 0.000 0.539 581 R N 2.960 123.081 120.500 -0.631 0.000 2.670 581 R HA 0.565 4.905 4.340 -0.000 0.000 0.289 581 R C -1.668 174.021 176.300 -1.019 0.000 0.965 581 R CA -1.233 54.394 56.100 -0.788 0.000 0.899 581 R CB 2.038 31.622 30.300 -1.194 0.000 1.173 581 R HN 0.452 nan 8.270 nan 0.000 0.456 582 Y N 1.373 121.489 120.300 -0.308 0.000 2.406 582 Y HA 0.339 4.889 4.550 -0.000 0.000 0.340 582 Y C -0.523 175.393 175.900 0.027 0.000 0.975 582 Y CA -1.194 56.876 58.100 -0.051 0.000 1.056 582 Y CB 1.911 40.411 38.460 0.065 0.000 1.210 582 Y HN 0.336 nan 8.280 nan 0.000 0.448 583 L N 4.847 126.257 121.223 0.313 0.000 2.257 583 L HA 0.584 4.924 4.340 -0.000 0.000 0.290 583 L C -1.623 175.267 176.870 0.033 0.000 1.044 583 L CA -0.314 54.666 54.840 0.233 0.000 0.810 583 L CB 0.241 42.508 42.059 0.347 0.000 1.193 583 L HN 0.563 nan 8.230 nan 0.000 0.425 584 L N 5.639 126.694 121.223 -0.279 0.000 2.329 584 L HA 0.643 4.983 4.340 -0.000 0.000 0.279 584 L C -0.156 176.555 176.870 -0.265 0.000 1.014 584 L CA -0.238 54.356 54.840 -0.409 0.000 0.814 584 L CB 1.675 43.126 42.059 -1.013 0.000 1.257 584 L HN 0.629 nan 8.230 nan 0.000 0.424 585 R N 2.304 122.716 120.500 -0.147 0.000 2.621 585 R HA 0.515 4.855 4.340 -0.000 0.000 0.292 585 R C -0.610 175.549 176.300 -0.236 0.000 0.969 585 R CA -0.883 54.987 56.100 -0.384 0.000 0.887 585 R CB 1.408 31.147 30.300 -0.934 0.000 1.180 585 R HN 0.589 nan 8.270 nan 0.000 0.450 586 R N 1.837 122.005 120.500 -0.554 0.000 2.590 586 R HA -0.004 4.336 4.340 -0.000 0.000 0.274 586 R C -0.956 175.179 176.300 -0.275 0.000 1.061 586 R CA 0.445 55.994 56.100 -0.918 0.000 1.081 586 R CB 0.529 30.252 30.300 -0.961 0.000 0.984 586 R HN 0.528 nan 8.270 nan 0.000 0.448 587 D N 2.591 122.877 120.400 -0.190 0.000 2.586 587 D HA 0.175 4.815 4.640 -0.000 0.000 0.254 587 D C -1.850 174.404 176.300 -0.078 0.000 1.248 587 D CA -0.280 53.704 54.000 -0.027 0.000 0.843 587 D CB 0.355 41.187 40.800 0.053 0.000 1.332 587 D HN 0.436 nan 8.370 nan 0.000 0.523 588 D N 0.174 120.507 120.400 -0.113 0.000 2.879 588 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 588 D C 1.221 177.474 176.300 -0.078 0.000 1.171 588 D CA -0.308 53.641 54.000 -0.084 0.000 0.868 588 D CB 2.118 42.849 40.800 -0.114 0.000 1.598 588 D HN 0.188 nan 8.370 nan 0.000 0.497 589 T N -0.224 114.300 114.554 -0.049 0.000 3.023 589 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 589 T C 0.726 175.392 174.700 -0.056 0.000 1.093 589 T CA 0.397 62.469 62.100 -0.046 0.000 1.129 589 T CB 0.262 69.114 68.868 -0.027 0.000 0.899 589 T HN 0.188 nan 8.240 nan 0.000 0.491 590 E N 3.156 123.320 120.200 -0.060 0.000 2.343 590 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 590 E C -2.293 174.232 176.600 -0.126 0.000 1.047 590 E CA -2.453 53.903 56.400 -0.073 0.000 0.874 590 E CB 0.832 30.500 29.700 -0.053 0.000 1.033 590 E HN 0.328 nan 8.360 nan 0.000 0.409 591 P HA 0.063 nan 4.420 nan 0.000 0.271 591 P C -0.806 176.307 177.300 -0.311 0.000 1.218 591 P CA -0.237 62.743 63.100 -0.201 0.000 0.780 591 P CB 0.584 32.188 31.700 -0.159 0.000 0.901 592 E N 4.163 124.062 120.200 -0.503 0.000 2.417 592 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 592 E C -1.279 174.874 176.600 -0.745 0.000 1.000 592 E CA -1.071 54.779 56.400 -0.918 0.000 0.919 592 E CB -0.308 28.298 29.700 -1.823 0.000 0.955 592 E HN 0.387 nan 8.360 nan 0.000 0.455 593 P HA -0.179 nan 4.420 nan 0.000 0.226 593 P C 0.319 177.605 177.300 -0.023 0.000 1.146 593 P CA 1.144 64.154 63.100 -0.151 0.000 0.773 593 P CB -0.038 31.658 31.700 -0.008 0.000 0.772 594 W N 0.754 122.097 121.300 0.072 0.000 3.077 594 W HA 0.179 4.839 4.660 -0.000 0.000 0.266 594 W C 0.684 177.248 176.519 0.075 0.000 1.300 594 W CA 0.412 57.809 57.345 0.087 0.000 1.586 594 W CB -1.593 27.967 29.460 0.166 0.000 1.103 594 W HN -0.181 nan 8.180 nan 0.000 0.652 595 T N -2.340 112.105 114.554 -0.181 0.000 2.824 595 T HA 0.540 4.890 4.350 -0.000 0.000 0.277 595 T C 1.665 176.352 174.700 -0.021 0.000 0.975 595 T CA 0.313 62.386 62.100 -0.045 0.000 0.966 595 T CB 1.171 69.947 68.868 -0.153 0.000 1.054 595 T HN 0.307 nan 8.240 nan 0.000 0.533 596 R N 0.213 120.716 120.500 0.006 0.000 2.083 596 R HA 0.049 4.389 4.340 -0.000 0.000 0.237 596 R C 2.782 179.068 176.300 -0.023 0.000 1.137 596 R CA 2.627 58.729 56.100 0.003 0.000 0.951 596 R CB -2.200 28.108 30.300 0.013 0.000 0.851 596 R HN 1.013 nan 8.270 nan 0.000 0.434 597 E N 0.213 120.387 120.200 -0.043 0.000 2.110 597 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 597 E C 2.577 179.133 176.600 -0.074 0.000 0.988 597 E CA 1.285 57.653 56.400 -0.055 0.000 0.804 597 E CB -1.216 28.446 29.700 -0.063 0.000 0.745 597 E HN 0.746 nan 8.360 nan 0.000 0.458 598 G N 0.413 109.147 108.800 -0.111 0.000 2.403 598 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 598 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 598 G C 1.867 176.725 174.900 -0.070 0.000 1.154 598 G CA 0.930 45.955 45.100 -0.124 0.000 0.784 598 G HN 0.491 nan 8.290 nan 0.000 0.538 599 K N 0.221 120.595 120.400 -0.042 0.000 2.211 599 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 599 K C 1.839 178.429 176.600 -0.017 0.000 1.050 599 K CA 1.107 57.385 56.287 -0.015 0.000 0.945 599 K CB 0.028 32.532 32.500 0.007 0.000 0.732 599 K HN 0.110 nan 8.250 nan 0.000 0.451 600 D N 0.290 120.677 120.400 -0.022 0.000 2.194 600 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 600 D C 1.890 178.176 176.300 -0.023 0.000 0.964 600 D CA 0.843 54.832 54.000 -0.019 0.000 0.846 600 D CB 0.079 40.868 40.800 -0.018 0.000 0.962 600 D HN -0.026 nan 8.370 nan 0.000 0.490 601 R N 0.473 120.953 120.500 -0.033 0.000 2.075 601 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 601 R C 1.942 178.224 176.300 -0.029 0.000 1.126 601 R CA 1.566 57.646 56.100 -0.033 0.000 0.963 601 R CB -0.922 29.349 30.300 -0.047 0.000 0.858 601 R HN 0.003 nan 8.270 nan 0.000 0.435 602 T N 0.392 114.927 114.554 -0.032 0.000 2.746 602 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 602 T C 1.748 176.433 174.700 -0.025 0.000 1.039 602 T CA 1.513 63.594 62.100 -0.031 0.000 1.142 602 T CB -0.237 68.613 68.868 -0.030 0.000 0.866 602 T HN 0.290 nan 8.240 nan 0.000 0.444 603 R N 0.800 121.289 120.500 -0.019 0.000 2.073 603 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 603 R C 2.607 178.899 176.300 -0.013 0.000 1.134 603 R CA 1.669 57.761 56.100 -0.013 0.000 0.952 603 R CB -0.248 30.046 30.300 -0.009 0.000 0.850 603 R HN 0.436 nan 8.270 nan 0.000 0.433 604 Q N 0.382 120.174 119.800 -0.014 0.000 2.135 604 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 604 Q C 1.885 177.878 176.000 -0.012 0.000 0.981 604 Q CA 1.588 57.384 55.803 -0.012 0.000 0.856 604 Q CB -0.034 28.696 28.738 -0.013 0.000 0.902 604 Q HN 0.446 nan 8.270 nan 0.000 0.425 605 L N -0.769 120.445 121.223 -0.015 0.000 2.478 605 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 605 L C 1.275 178.134 176.870 -0.018 0.000 1.140 605 L CA 0.413 55.243 54.840 -0.015 0.000 0.842 605 L CB -0.162 41.886 42.059 -0.018 0.000 0.953 605 L HN 0.532 nan 8.230 nan 0.000 0.452 606 G N 1.030 109.818 108.800 -0.019 0.000 2.198 606 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 606 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 606 G C 0.188 175.070 174.900 -0.030 0.000 1.025 606 G CA -0.128 44.961 45.100 -0.018 0.000 0.769 606 G HN 0.258 nan 8.290 nan 0.000 0.507 607 L N 1.133 122.330 121.223 -0.043 0.000 2.410 607 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 607 L C 1.095 177.920 176.870 -0.075 0.000 1.152 607 L CA 0.458 55.255 54.840 -0.073 0.000 0.855 607 L CB 0.883 42.887 42.059 -0.090 0.000 1.129 607 L HN 0.453 nan 8.230 nan 0.000 0.463 608 T N 0.283 114.781 114.554 -0.093 0.000 2.883 608 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 608 T C -0.386 174.225 174.700 -0.149 0.000 1.117 608 T CA -1.052 61.001 62.100 -0.080 0.000 1.006 608 T CB 1.601 70.455 68.868 -0.023 0.000 1.191 608 T HN 0.404 nan 8.240 nan 0.000 0.508 609 M N 2.257 121.759 119.600 -0.163 0.000 2.284 609 M HA 0.161 4.641 4.480 -0.000 0.000 0.351 609 M C -0.064 176.003 176.300 -0.388 0.000 1.443 609 M CA 0.604 55.700 55.300 -0.341 0.000 1.031 609 M CB -0.220 32.111 32.600 -0.448 0.000 1.893 609 M HN 0.623 nan 8.290 nan 0.000 0.456 610 Q N 4.248 123.810 119.800 -0.397 0.000 2.296 610 Q HA 0.310 4.650 4.340 -0.000 0.000 0.257 610 Q C -1.616 174.253 176.000 -0.219 0.000 0.942 610 Q CA -0.156 55.525 55.803 -0.203 0.000 0.939 610 Q CB 0.888 29.549 28.738 -0.128 0.000 1.198 610 Q HN 0.667 nan 8.270 nan 0.000 0.429 611 Y N 1.860 122.214 120.300 0.090 0.000 2.509 611 Y HA 0.395 4.945 4.550 -0.000 0.000 0.341 611 Y C -1.955 174.043 175.900 0.162 0.000 1.038 611 Y CA -2.633 55.540 58.100 0.122 0.000 1.089 611 Y CB 0.893 39.486 38.460 0.222 0.000 1.241 611 Y HN 0.541 nan 8.280 nan 0.000 0.468 612 P HA 0.164 nan 4.420 nan 0.000 0.269 612 P C -0.488 176.971 177.300 0.265 0.000 1.215 612 P CA -0.139 63.116 63.100 0.259 0.000 0.780 612 P CB 0.355 32.184 31.700 0.214 0.000 0.898 613 E N 1.047 121.355 120.200 0.180 0.000 2.480 613 E HA 0.356 4.706 4.350 -0.000 0.000 0.258 613 E C 1.309 177.997 176.600 0.147 0.000 0.984 613 E CA 0.164 56.651 56.400 0.146 0.000 0.930 613 E CB -1.211 28.548 29.700 0.099 0.000 0.936 613 E HN 0.899 nan 8.360 nan 0.000 0.466 614 G N 0.919 109.798 108.800 0.131 0.000 2.148 614 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 614 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 614 G C 0.914 175.888 174.900 0.125 0.000 0.981 614 G CA 1.132 46.290 45.100 0.097 0.000 0.670 614 G HN 1.225 nan 8.290 nan 0.000 0.528 615 Y N 0.666 121.006 120.300 0.068 0.000 2.153 615 Y HA 0.246 4.796 4.550 -0.000 0.000 0.289 615 Y C 2.626 178.521 175.900 -0.007 0.000 1.127 615 Y CA 2.023 60.171 58.100 0.080 0.000 1.131 615 Y CB -0.404 38.177 38.460 0.202 0.000 0.995 615 Y HN 0.241 nan 8.280 nan 0.000 0.505 616 L N 0.325 121.423 121.223 -0.209 0.000 2.042 616 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 616 L C 2.841 179.557 176.870 -0.257 0.000 1.076 616 L CA 1.769 56.389 54.840 -0.366 0.000 0.749 616 L CB -1.363 40.529 42.059 -0.280 0.000 0.893 616 L HN 0.444 nan 8.230 nan 0.000 0.432 617 E N 0.610 120.726 120.200 -0.140 0.000 2.038 617 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 617 E C 2.241 178.772 176.600 -0.114 0.000 1.000 617 E CA 1.539 57.882 56.400 -0.096 0.000 0.803 617 E CB -0.882 28.792 29.700 -0.042 0.000 0.750 617 E HN 0.573 nan 8.360 nan 0.000 0.448 618 A N -0.510 122.237 122.820 -0.122 0.000 2.172 618 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 618 A C 2.310 179.789 177.584 -0.175 0.000 1.154 618 A CA 1.554 53.525 52.037 -0.110 0.000 0.701 618 A CB -0.291 18.674 19.000 -0.057 0.000 0.789 618 A HN 0.504 nan 8.150 nan 0.000 0.465 619 L N -1.039 120.009 121.223 -0.292 0.000 2.145 619 L HA 0.256 4.596 4.340 -0.000 0.000 0.201 619 L C 2.571 179.336 176.870 -0.175 0.000 1.075 619 L CA 1.784 56.443 54.840 -0.302 0.000 0.773 619 L CB -0.874 40.890 42.059 -0.491 0.000 0.936 619 L HN 0.257 nan 8.230 nan 0.000 0.451 620 A N 0.163 122.887 122.820 -0.159 0.000 1.828 620 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 620 A C 2.311 179.850 177.584 -0.075 0.000 1.203 620 A CA 2.319 54.294 52.037 -0.104 0.000 0.614 620 A CB -1.819 17.126 19.000 -0.093 0.000 0.844 620 A HN 0.563 nan 8.150 nan 0.000 0.445 621 N N -0.065 118.595 118.700 -0.068 0.000 2.184 621 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 621 N C 1.380 176.864 175.510 -0.043 0.000 1.011 621 N CA 2.847 55.868 53.050 -0.048 0.000 0.867 621 N CB -1.163 37.299 38.487 -0.042 0.000 0.993 621 N HN 1.072 nan 8.380 nan 0.000 0.433 622 K N 0.000 120.367 120.400 -0.055 0.000 2.780 622 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 622 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 622 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 622 K HN 0.000 nan 8.250 nan 0.000 0.543