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 3fde_1_A 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 EALANKEKSR 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 0.000 175.268 175.328 -0.100 0.000 0.993 417 H CA 0.000 nan 56.048 nan 0.000 1.023 417 H CB 0.000 nan 29.762 nan 0.000 1.292 418 M N 2.316 121.827 119.600 -0.149 0.000 2.226 418 M HA 0.107 4.580 4.480 -0.012 0.000 0.377 418 M C -1.939 174.281 176.300 -0.133 0.000 1.309 418 M CA -1.340 53.837 55.300 -0.205 0.000 0.874 418 M CB -1.068 31.321 32.600 -0.351 0.000 1.902 418 M HN 0.692 nan 8.290 nan 0.000 0.485 419 P HA 0.154 nan 4.420 nan 0.000 0.270 419 P C 0.268 177.487 177.300 -0.135 0.000 1.223 419 P CA -0.138 62.907 63.100 -0.092 0.000 0.785 419 P CB 0.228 31.890 31.700 -0.063 0.000 0.923 420 A N 2.526 125.255 122.820 -0.151 0.000 2.024 420 A HA -0.195 4.118 4.320 -0.012 0.000 0.220 420 A C 1.322 178.618 177.584 -0.480 0.000 1.164 420 A CA 1.702 53.628 52.037 -0.184 0.000 0.643 420 A CB -1.097 17.840 19.000 -0.105 0.000 0.806 420 A HN 0.734 nan 8.150 nan 0.000 0.451 421 N N -0.605 117.762 118.700 -0.556 0.000 2.320 421 N HA 0.043 4.776 4.740 -0.012 0.000 0.237 421 N C -0.088 174.972 175.510 -0.751 0.000 1.129 421 N CA -0.342 52.082 53.050 -1.043 0.000 0.854 421 N CB -1.040 37.171 38.487 -0.460 0.000 1.083 421 N HN 0.560 nan 8.380 nan 0.000 0.504 422 H N 0.408 119.135 119.070 -0.571 0.000 2.848 422 H HA 0.259 4.810 4.556 -0.009 0.000 0.317 422 H C -0.917 174.290 175.328 -0.202 0.000 1.046 422 H CA -0.043 55.855 56.048 -0.249 0.000 1.470 422 H CB 0.136 29.813 29.762 -0.142 0.000 1.483 422 H HN 0.008 nan 8.280 nan 0.000 0.548 423 F N 4.090 123.826 119.950 -0.358 0.000 2.399 423 F HA 0.485 5.006 4.527 -0.009 0.000 0.334 423 F C 1.230 176.727 175.800 -0.505 0.000 1.097 423 F CA 0.910 58.795 58.000 -0.191 0.000 1.076 423 F CB 1.587 40.555 39.000 -0.053 0.000 1.162 423 F HN 0.979 nan 8.300 nan 0.000 0.495 424 G N 2.895 111.722 108.800 0.045 0.000 2.566 424 G HA2 -0.060 3.893 3.960 -0.012 0.000 0.599 424 G HA3 -0.060 3.893 3.960 -0.012 0.000 0.599 424 G C -3.233 171.805 174.900 0.230 0.000 1.292 424 G CA -1.562 43.596 45.100 0.096 0.000 0.922 424 G HN 0.434 nan 8.290 nan 0.000 0.514 425 P HA 0.387 nan 4.420 nan 0.000 0.269 425 P C 0.226 177.679 177.300 0.255 0.000 1.215 425 P CA -0.357 62.901 63.100 0.264 0.000 0.780 425 P CB 0.385 32.233 31.700 0.247 0.000 0.898 426 I N 3.483 124.106 120.570 0.089 0.000 2.352 426 I HA 0.197 4.360 4.170 -0.012 0.000 0.290 426 I C -2.010 174.116 176.117 0.014 0.000 1.036 426 I CA -2.939 58.363 61.300 0.003 0.000 1.336 426 I CB -0.010 37.958 38.000 -0.054 0.000 1.407 426 I HN 0.145 nan 8.210 nan 0.000 0.497 427 P HA 0.165 nan 4.420 nan 0.000 0.264 427 P C 0.866 178.175 177.300 0.016 0.000 1.193 427 P CA 0.550 63.658 63.100 0.013 0.000 0.763 427 P CB 0.582 32.276 31.700 -0.011 0.000 0.810 428 G N 1.558 110.378 108.800 0.034 0.000 2.179 428 G HA2 -0.200 3.753 3.960 -0.012 0.000 0.260 428 G HA3 -0.200 3.753 3.960 -0.012 0.000 0.260 428 G C -0.040 174.889 174.900 0.050 0.000 0.977 428 G CA -0.111 45.010 45.100 0.035 0.000 0.641 428 G HN 0.516 nan 8.290 nan 0.000 0.533 429 V N 3.131 123.083 119.914 0.063 0.000 2.266 429 V HA 0.432 4.545 4.120 -0.012 0.000 0.271 429 V C -1.441 174.739 176.094 0.144 0.000 1.032 429 V CA -1.355 60.998 62.300 0.088 0.000 0.806 429 V CB 1.368 33.245 31.823 0.090 0.000 1.052 429 V HN 0.258 nan 8.190 nan 0.000 0.449 430 P HA 0.246 nan 4.420 nan 0.000 0.276 430 P C 0.003 177.479 177.300 0.293 0.000 1.244 430 P CA -0.200 63.007 63.100 0.179 0.000 0.801 430 P CB 1.179 32.927 31.700 0.080 0.000 1.006 431 V N 1.458 121.524 119.914 0.252 0.000 2.644 431 V HA 0.190 4.303 4.120 -0.012 0.000 0.305 431 V C 1.788 177.906 176.094 0.040 0.000 1.053 431 V CA 2.167 64.512 62.300 0.076 0.000 1.186 431 V CB -0.549 31.230 31.823 -0.072 0.000 0.895 431 V HN 1.114 nan 8.190 nan 0.000 0.490 432 G N 3.402 112.219 108.800 0.028 0.000 2.195 432 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.224 432 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.224 432 G C 0.303 175.161 174.900 -0.070 0.000 0.990 432 G CA 0.004 45.097 45.100 -0.011 0.000 0.639 432 G HN 0.779 nan 8.290 nan 0.000 0.514 433 T N 1.800 116.297 114.554 -0.095 0.000 2.940 433 T HA 0.534 4.877 4.350 -0.012 0.000 0.309 433 T C 0.441 174.734 174.700 -0.677 0.000 1.056 433 T CA 0.713 62.566 62.100 -0.413 0.000 1.137 433 T CB 0.782 69.351 68.868 -0.498 0.000 0.976 433 T HN 0.340 nan 8.240 nan 0.000 0.547 434 M N 2.653 121.757 119.600 -0.826 0.000 2.457 434 M HA 0.482 4.955 4.480 -0.012 0.000 0.300 434 M C -1.294 174.622 176.300 -0.640 0.000 1.141 434 M CA -0.617 54.358 55.300 -0.542 0.000 0.901 434 M CB 2.550 34.991 32.600 -0.265 0.000 1.687 434 M HN 0.541 nan 8.290 nan 0.000 0.449 435 W N 0.723 121.956 121.300 -0.111 0.000 3.022 435 W HA 0.392 5.044 4.660 -0.014 0.000 0.335 435 W C 0.352 176.721 176.519 -0.249 0.000 1.133 435 W CA -0.772 56.474 57.345 -0.165 0.000 1.219 435 W CB 1.659 31.077 29.460 -0.070 0.000 1.409 435 W HN 0.690 nan 8.180 nan 0.000 0.507 436 R N 1.274 121.664 120.500 -0.183 0.000 2.092 436 R HA 0.031 4.364 4.340 -0.012 0.000 0.231 436 R C -0.012 175.940 176.300 -0.580 0.000 1.119 436 R CA 1.498 57.311 56.100 -0.479 0.000 0.970 436 R CB -0.281 29.590 30.300 -0.715 0.000 0.864 436 R HN 0.240 nan 8.270 nan 0.000 0.440 437 F N -0.367 119.575 119.950 -0.014 0.000 2.522 437 F HA 0.461 4.981 4.527 -0.012 0.000 0.324 437 F C 1.274 177.063 175.800 -0.018 0.000 1.077 437 F CA -1.132 56.856 58.000 -0.020 0.000 0.944 437 F CB 1.340 40.305 39.000 -0.058 0.000 1.175 437 F HN -0.304 nan 8.300 nan 0.000 0.468 438 R N 0.791 121.413 120.500 0.203 0.000 2.105 438 R HA -0.111 4.222 4.340 -0.012 0.000 0.239 438 R C 2.079 178.405 176.300 0.043 0.000 1.135 438 R CA 1.745 57.901 56.100 0.095 0.000 0.967 438 R CB -0.922 29.452 30.300 0.124 0.000 0.861 438 R HN 0.657 nan 8.270 nan 0.000 0.442 439 V N -1.061 118.896 119.914 0.071 0.000 2.594 439 V HA -0.228 3.885 4.120 -0.012 0.000 0.253 439 V C 2.025 178.073 176.094 -0.077 0.000 1.069 439 V CA 1.492 63.779 62.300 -0.021 0.000 1.082 439 V CB -0.675 31.101 31.823 -0.078 0.000 0.680 439 V HN 0.210 nan 8.190 nan 0.000 0.469 440 Q N 0.427 120.199 119.800 -0.046 0.000 2.079 440 Q HA -0.066 4.267 4.340 -0.012 0.000 0.200 440 Q C 2.438 178.131 176.000 -0.510 0.000 0.974 440 Q CA 1.925 57.659 55.803 -0.115 0.000 0.840 440 Q CB -0.347 28.450 28.738 0.099 0.000 0.898 440 Q HN 0.653 nan 8.270 nan 0.000 0.430 441 V N 0.554 120.062 119.914 -0.678 0.000 2.407 441 V HA -0.267 3.846 4.120 -0.012 0.000 0.248 441 V C 2.140 177.890 176.094 -0.573 0.000 1.055 441 V CA 1.945 63.602 62.300 -1.072 0.000 1.049 441 V CB -0.607 30.818 31.823 -0.663 0.000 0.662 441 V HN 0.280 nan 8.190 nan 0.000 0.455 442 S N -0.447 115.071 115.700 -0.304 0.000 2.356 442 S HA -0.182 4.281 4.470 -0.012 0.000 0.223 442 S C 1.984 176.463 174.600 -0.201 0.000 1.032 442 S CA 1.254 59.329 58.200 -0.208 0.000 1.005 442 S CB -0.336 62.792 63.200 -0.121 0.000 0.867 442 S HN 0.592 nan 8.310 nan 0.000 0.449 443 E N 1.572 121.662 120.200 -0.183 0.000 2.160 443 E HA -0.114 4.230 4.350 -0.012 0.000 0.195 443 E C 2.383 178.918 176.600 -0.109 0.000 0.991 443 E CA 1.263 57.589 56.400 -0.124 0.000 0.810 443 E CB -0.507 29.145 29.700 -0.078 0.000 0.742 443 E HN 0.659 nan 8.360 nan 0.000 0.466 444 S N -0.878 114.723 115.700 -0.165 0.000 2.447 444 S HA 0.011 4.474 4.470 -0.012 0.000 0.233 444 S C 1.747 176.291 174.600 -0.092 0.000 1.006 444 S CA 1.231 59.386 58.200 -0.074 0.000 0.957 444 S CB 0.039 63.212 63.200 -0.046 0.000 0.773 444 S HN 0.341 nan 8.310 nan 0.000 0.507 445 G N -0.064 108.649 108.800 -0.144 0.000 2.217 445 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.246 445 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.246 445 G C 0.797 175.634 174.900 -0.105 0.000 0.990 445 G CA 0.276 45.305 45.100 -0.118 0.000 0.627 445 G HN 0.629 nan 8.290 nan 0.000 0.522 446 V N -0.106 119.712 119.914 -0.159 0.000 2.427 446 V HA 0.114 4.227 4.120 -0.012 0.000 0.248 446 V C 1.067 177.165 176.094 0.006 0.000 1.051 446 V CA 2.332 64.551 62.300 -0.135 0.000 1.048 446 V CB -0.095 31.583 31.823 -0.242 0.000 0.666 446 V HN 0.702 nan 8.190 nan 0.000 0.456 447 H N -1.042 117.929 119.070 -0.165 0.000 3.162 447 H HA 0.404 4.954 4.556 -0.011 0.000 0.309 447 H C 1.017 176.266 175.328 -0.132 0.000 1.156 447 H CA -0.553 55.446 56.048 -0.081 0.000 1.586 447 H CB 0.572 30.289 29.762 -0.075 0.000 1.740 447 H HN -0.047 nan 8.280 nan 0.000 0.525 448 R N 2.690 122.927 120.500 -0.439 0.000 2.080 448 R HA -0.037 4.296 4.340 -0.012 0.000 0.236 448 R C -1.344 174.692 176.300 -0.441 0.000 1.137 448 R CA 0.809 56.635 56.100 -0.457 0.000 0.943 448 R CB -1.254 28.678 30.300 -0.614 0.000 0.846 448 R HN 0.442 nan 8.270 nan 0.000 0.431 449 P HA -0.067 nan 4.420 nan 0.000 0.266 449 P C -0.181 177.014 177.300 -0.177 0.000 1.195 449 P CA 0.756 63.634 63.100 -0.370 0.000 0.768 449 P CB 0.338 31.815 31.700 -0.371 0.000 0.838 450 H N 1.248 120.255 119.070 -0.105 0.000 2.575 450 H HA 0.150 4.700 4.556 -0.009 0.000 0.267 450 H C 0.608 175.947 175.328 0.017 0.000 0.966 450 H CA 0.337 56.363 56.048 -0.037 0.000 1.165 450 H CB -0.336 29.395 29.762 -0.053 0.000 1.433 450 H HN 0.094 nan 8.280 nan 0.000 0.544 451 V N 0.767 120.472 119.914 -0.348 0.000 2.948 451 V HA 0.330 4.443 4.120 -0.012 0.000 0.234 451 V C 1.502 177.579 176.094 -0.027 0.000 1.205 451 V CA 0.444 62.653 62.300 -0.153 0.000 1.234 451 V CB -0.444 31.259 31.823 -0.199 0.000 1.020 451 V HN 0.491 nan 8.190 nan 0.000 0.491 452 A N 0.899 123.690 122.820 -0.047 0.000 2.520 452 A HA 0.409 4.722 4.320 -0.012 0.000 0.235 452 A C 1.651 179.349 177.584 0.190 0.000 1.065 452 A CA 0.677 52.745 52.037 0.053 0.000 0.764 452 A CB 0.048 19.058 19.000 0.016 0.000 1.002 452 A HN 0.495 nan 8.150 nan 0.000 0.502 453 G N 1.103 110.004 108.800 0.168 0.000 2.403 453 G HA2 0.133 4.086 3.960 -0.012 0.000 0.216 453 G HA3 0.133 4.086 3.960 -0.012 0.000 0.216 453 G C 0.502 175.540 174.900 0.230 0.000 1.154 453 G CA 0.592 45.806 45.100 0.189 0.000 0.784 453 G HN 0.662 nan 8.290 nan 0.000 0.538 454 I N -0.503 120.199 120.570 0.221 0.000 2.441 454 I HA 0.272 4.435 4.170 -0.012 0.000 0.295 454 I C -0.617 175.646 176.117 0.243 0.000 0.994 454 I CA -0.862 60.555 61.300 0.195 0.000 1.144 454 I CB 2.189 40.214 38.000 0.043 0.000 1.314 454 I HN 0.065 nan 8.210 nan 0.000 0.445 455 H N 4.959 124.103 119.070 0.123 0.000 2.597 455 H HA 0.653 5.203 4.556 -0.011 0.000 0.303 455 H C -0.575 174.749 175.328 -0.007 0.000 1.057 455 H CA -0.533 55.517 56.048 0.004 0.000 1.261 455 H CB 1.080 30.808 29.762 -0.056 0.000 1.397 455 H HN 0.820 nan 8.280 nan 0.000 0.461 456 G N 4.155 112.949 108.800 -0.011 0.000 2.692 456 G HA2 0.380 4.333 3.960 -0.012 0.000 0.291 456 G HA3 0.380 4.333 3.960 -0.012 0.000 0.291 456 G C -1.479 173.376 174.900 -0.075 0.000 1.423 456 G CA -0.947 43.994 45.100 -0.265 0.000 0.843 456 G HN 0.596 nan 8.290 nan 0.000 0.486 457 R N 0.353 120.784 120.500 -0.114 0.000 2.480 457 R HA 0.364 4.697 4.340 -0.012 0.000 0.306 457 R C 1.280 177.553 176.300 -0.046 0.000 0.958 457 R CA -0.226 55.873 56.100 -0.002 0.000 0.861 457 R CB 1.891 32.244 30.300 0.089 0.000 1.171 457 R HN 0.657 nan 8.270 nan 0.000 0.445 458 S N 1.767 117.446 115.700 -0.035 0.000 2.469 458 S HA -0.085 4.378 4.470 -0.012 0.000 0.238 458 S C 0.706 175.280 174.600 -0.044 0.000 0.998 458 S CA 0.805 58.972 58.200 -0.055 0.000 0.957 458 S CB -0.000 63.172 63.200 -0.046 0.000 0.764 458 S HN 0.582 nan 8.310 nan 0.000 0.514 459 N N 0.506 119.197 118.700 -0.016 0.000 2.338 459 N HA 0.226 4.960 4.740 -0.012 0.000 0.251 459 N C -0.163 175.360 175.510 0.021 0.000 1.199 459 N CA 0.225 53.273 53.050 -0.004 0.000 0.879 459 N CB 1.077 39.565 38.487 0.002 0.000 1.159 459 N HN 0.461 nan 8.380 nan 0.000 0.514 460 D N -0.304 120.114 120.400 0.030 0.000 2.954 460 D HA 0.264 4.897 4.640 -0.012 0.000 0.266 460 D C 0.575 176.944 176.300 0.115 0.000 1.277 460 D CA 0.773 54.836 54.000 0.104 0.000 1.130 460 D CB 0.994 41.900 40.800 0.177 0.000 1.440 460 D HN 0.214 nan 8.370 nan 0.000 0.427 461 G N -0.445 108.347 108.800 -0.014 0.000 2.356 461 G HA2 0.498 4.451 3.960 -0.012 0.000 0.300 461 G HA3 0.498 4.451 3.960 -0.012 0.000 0.300 461 G C -1.583 173.034 174.900 -0.472 0.000 1.331 461 G CA -0.127 44.935 45.100 -0.064 0.000 0.905 461 G HN 0.484 nan 8.290 nan 0.000 0.587 462 A N -0.860 121.727 122.820 -0.389 0.000 2.317 462 A HA 0.766 5.079 4.320 -0.012 0.000 0.327 462 A C 0.080 177.297 177.584 -0.611 0.000 1.178 462 A CA -0.497 51.194 52.037 -0.578 0.000 0.817 462 A CB 0.729 19.553 19.000 -0.293 0.000 1.189 462 A HN 0.964 nan 8.150 nan 0.000 0.489 463 Y N 1.479 121.629 120.300 -0.250 0.000 2.503 463 Y HA 0.217 4.762 4.550 -0.008 0.000 0.277 463 Y C 1.154 177.059 175.900 0.008 0.000 1.102 463 Y CA 0.637 58.592 58.100 -0.241 0.000 1.261 463 Y CB 0.175 38.357 38.460 -0.463 0.000 1.096 463 Y HN 0.751 nan 8.280 nan 0.000 0.546 464 S N -0.118 115.675 115.700 0.154 0.000 2.595 464 S HA 0.703 5.166 4.470 -0.012 0.000 0.270 464 S C -1.464 173.247 174.600 0.185 0.000 1.145 464 S CA -1.043 57.303 58.200 0.244 0.000 0.825 464 S CB 1.695 65.151 63.200 0.427 0.000 1.107 464 S HN 0.193 nan 8.310 nan 0.000 0.461 465 L N -1.631 119.582 121.223 -0.017 0.000 2.568 465 L HA 1.005 5.338 4.340 -0.012 0.000 0.257 465 L C -1.619 174.995 176.870 -0.426 0.000 1.024 465 L CA -0.977 53.709 54.840 -0.255 0.000 0.854 465 L CB 1.346 43.117 42.059 -0.480 0.000 1.460 465 L HN 0.585 nan 8.230 nan 0.000 0.409 466 V N 1.890 121.561 119.914 -0.405 0.000 2.540 466 V HA 0.516 4.629 4.120 -0.012 0.000 0.302 466 V C -0.302 175.760 176.094 -0.054 0.000 1.035 466 V CA -0.441 61.689 62.300 -0.284 0.000 0.873 466 V CB 1.687 33.328 31.823 -0.302 0.000 0.992 466 V HN 0.683 nan 8.190 nan 0.000 0.428 467 L N 4.189 125.339 121.223 -0.120 0.000 2.255 467 L HA 0.653 4.986 4.340 -0.012 0.000 0.289 467 L C 0.691 177.533 176.870 -0.047 0.000 1.046 467 L CA -0.027 54.781 54.840 -0.053 0.000 0.816 467 L CB 1.360 43.245 42.059 -0.290 0.000 1.197 467 L HN 0.820 nan 8.230 nan 0.000 0.427 468 A N 2.467 125.291 122.820 0.007 0.000 2.605 468 A HA 0.510 4.823 4.320 -0.012 0.000 0.292 468 A C 1.132 178.720 177.584 0.007 0.000 1.055 468 A CA 0.236 52.275 52.037 0.003 0.000 0.969 468 A CB 0.287 19.298 19.000 0.020 0.000 1.236 468 A HN 0.891 nan 8.150 nan 0.000 0.534 469 G N -1.035 107.767 108.800 0.003 0.000 2.168 469 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.257 469 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.257 469 G C 1.085 175.993 174.900 0.012 0.000 0.997 469 G CA 0.593 45.694 45.100 0.001 0.000 0.708 469 G HN 1.440 nan 8.290 nan 0.000 0.520 470 G N -1.428 107.405 108.800 0.056 0.000 2.838 470 G HA2 0.394 4.347 3.960 -0.012 0.000 0.210 470 G HA3 0.394 4.347 3.960 -0.012 0.000 0.210 470 G C 0.211 175.065 174.900 -0.077 0.000 1.153 470 G CA 0.242 45.357 45.100 0.024 0.000 0.778 470 G HN 0.452 nan 8.290 nan 0.000 0.539 471 Y N 0.375 120.621 120.300 -0.089 0.000 2.350 471 Y HA 0.246 4.789 4.550 -0.012 0.000 0.338 471 Y C 1.245 177.105 175.900 -0.067 0.000 0.961 471 Y CA -1.531 56.516 58.100 -0.090 0.000 1.100 471 Y CB 1.650 40.022 38.460 -0.146 0.000 1.179 471 Y HN 0.278 nan 8.280 nan 0.000 0.454 472 E N 0.138 120.369 120.200 0.051 0.000 2.338 472 E HA -0.167 4.176 4.350 -0.012 0.000 0.197 472 E C -0.151 176.482 176.600 0.055 0.000 1.007 472 E CA 1.398 57.819 56.400 0.035 0.000 0.849 472 E CB 0.153 29.861 29.700 0.014 0.000 0.774 472 E HN 0.630 nan 8.360 nan 0.000 0.506 473 D N 1.463 121.910 120.400 0.078 0.000 2.340 473 D HA 0.018 4.651 4.640 -0.012 0.000 0.220 473 D C -0.357 175.976 176.300 0.054 0.000 1.039 473 D CA 0.222 54.259 54.000 0.062 0.000 0.866 473 D CB 0.033 40.865 40.800 0.054 0.000 0.913 473 D HN 0.145 nan 8.370 nan 0.000 0.523 474 D N 0.605 121.030 120.400 0.042 0.000 2.382 474 D HA 0.129 4.762 4.640 -0.012 0.000 0.245 474 D C 0.060 176.404 176.300 0.072 0.000 1.120 474 D CA 0.170 54.195 54.000 0.041 0.000 0.890 474 D CB 1.901 42.701 40.800 0.001 0.000 1.201 474 D HN -0.212 nan 8.370 nan 0.000 0.433 475 V N 2.505 122.489 119.914 0.116 0.000 2.524 475 V HA 0.170 4.283 4.120 -0.012 0.000 0.297 475 V C -0.550 175.596 176.094 0.086 0.000 1.035 475 V CA -0.893 61.466 62.300 0.098 0.000 0.867 475 V CB 1.967 33.866 31.823 0.126 0.000 1.004 475 V HN 0.383 nan 8.190 nan 0.000 0.426 476 D N 3.582 123.982 120.400 0.001 0.000 2.392 476 D HA 0.331 4.964 4.640 -0.012 0.000 0.228 476 D C 0.306 176.462 176.300 -0.239 0.000 1.074 476 D CA -0.191 53.742 54.000 -0.111 0.000 0.838 476 D CB 1.113 41.808 40.800 -0.174 0.000 1.067 476 D HN 0.434 nan 8.370 nan 0.000 0.511 477 N N 2.622 121.035 118.700 -0.479 0.000 2.238 477 N HA 0.198 4.931 4.740 -0.012 0.000 0.222 477 N C 1.125 175.975 175.510 -1.100 0.000 1.133 477 N CA 0.388 52.988 53.050 -0.749 0.000 0.854 477 N CB 1.181 38.956 38.487 -1.187 0.000 1.041 477 N HN 0.726 nan 8.380 nan 0.000 0.510 478 G N 2.271 110.219 108.800 -1.420 0.000 4.163 478 G HA2 -0.372 3.581 3.960 -0.012 0.000 0.300 478 G HA3 -0.372 3.581 3.960 -0.012 0.000 0.300 478 G C 0.858 175.708 174.900 -0.084 0.000 1.488 478 G CA 0.178 44.433 45.100 -1.409 0.000 1.052 478 G HN 0.375 nan 8.290 nan 0.000 0.687 479 N N 1.134 119.935 118.700 0.169 0.000 2.520 479 N HA 0.081 4.814 4.740 -0.012 0.000 0.185 479 N C 0.567 176.322 175.510 0.408 0.000 1.068 479 N CA 1.751 55.021 53.050 0.367 0.000 0.911 479 N CB -0.020 38.660 38.487 0.322 0.000 0.961 479 N HN 0.784 nan 8.380 nan 0.000 0.446 480 Y N -1.083 119.338 120.300 0.202 0.000 2.588 480 Y HA 0.605 5.148 4.550 -0.012 0.000 0.343 480 Y C -1.116 174.901 175.900 0.194 0.000 1.065 480 Y CA -1.817 56.364 58.100 0.136 0.000 1.038 480 Y CB 0.686 39.149 38.460 0.004 0.000 1.297 480 Y HN -0.100 nan 8.280 nan 0.000 0.467 481 F N -1.659 118.358 119.950 0.113 0.000 2.693 481 F HA 0.782 5.302 4.527 -0.012 0.000 0.309 481 F C -1.585 174.315 175.800 0.165 0.000 1.129 481 F CA -1.274 56.728 58.000 0.004 0.000 0.948 481 F CB 1.757 40.684 39.000 -0.121 0.000 1.315 481 F HN 0.492 nan 8.300 nan 0.000 0.447 482 T N 2.301 117.091 114.554 0.394 0.000 2.788 482 T HA 0.309 4.652 4.350 -0.012 0.000 0.296 482 T C -1.486 173.452 174.700 0.397 0.000 1.009 482 T CA -0.252 62.047 62.100 0.333 0.000 0.949 482 T CB 0.110 69.168 68.868 0.317 0.000 0.946 482 T HN 0.584 nan 8.240 nan 0.000 0.453 483 Y N 2.620 123.080 120.300 0.266 0.000 2.376 483 Y HA 0.482 5.025 4.550 -0.012 0.000 0.325 483 Y C 0.543 176.535 175.900 0.153 0.000 1.199 483 Y CA -0.588 57.653 58.100 0.236 0.000 1.206 483 Y CB 1.092 39.711 38.460 0.265 0.000 1.229 483 Y HN 0.510 nan 8.280 nan 0.000 0.480 484 T N 3.923 118.228 114.554 -0.415 0.000 2.867 484 T HA 0.482 4.825 4.350 -0.012 0.000 0.282 484 T C 0.381 174.859 174.700 -0.369 0.000 1.000 484 T CA -0.314 61.617 62.100 -0.282 0.000 1.042 484 T CB 1.094 69.789 68.868 -0.289 0.000 0.973 484 T HN 0.964 nan 8.240 nan 0.000 0.465 485 G N 1.822 110.647 108.800 0.041 0.000 2.750 485 G HA2 0.376 4.329 3.960 -0.012 0.000 0.250 485 G HA3 0.376 4.329 3.960 -0.012 0.000 0.250 485 G C 0.309 175.002 174.900 -0.345 0.000 1.230 485 G CA -0.511 44.611 45.100 0.037 0.000 0.883 485 G HN 0.867 nan 8.290 nan 0.000 0.573 486 S N -1.135 114.437 115.700 -0.213 0.000 2.722 486 S HA 0.860 5.323 4.470 -0.012 0.000 0.292 486 S C 0.635 175.285 174.600 0.083 0.000 1.135 486 S CA 0.372 58.480 58.200 -0.153 0.000 1.003 486 S CB 1.308 64.476 63.200 -0.054 0.000 1.067 486 S HN 2.562 nan 8.310 nan 0.000 0.546 487 G N -0.116 108.804 108.800 0.200 0.000 2.615 487 G HA2 0.357 4.310 3.960 -0.012 0.000 0.218 487 G HA3 0.357 4.310 3.960 -0.012 0.000 0.218 487 G C 0.669 175.646 174.900 0.129 0.000 1.339 487 G CA 0.268 45.448 45.100 0.133 0.000 0.884 487 G HN 2.511 nan 8.290 nan 0.000 0.559 488 G N -1.373 107.458 108.800 0.051 0.000 2.147 488 G HA2 -0.035 3.918 3.960 -0.012 0.000 0.244 488 G HA3 -0.035 3.918 3.960 -0.012 0.000 0.244 488 G C 0.267 175.100 174.900 -0.113 0.000 1.005 488 G CA 1.732 46.816 45.100 -0.026 0.000 0.713 488 G HN 1.174 nan 8.290 nan 0.000 0.515 489 R N -0.568 119.888 120.500 -0.073 0.000 2.725 489 R HA 0.491 4.824 4.340 -0.012 0.000 0.277 489 R C -1.636 174.617 176.300 -0.077 0.000 0.987 489 R CA -0.997 55.046 56.100 -0.094 0.000 0.901 489 R CB 1.450 31.711 30.300 -0.065 0.000 1.207 489 R HN 0.110 nan 8.270 nan 0.000 0.463 490 D N 2.964 123.313 120.400 -0.085 0.000 2.396 490 D HA 0.157 4.790 4.640 -0.012 0.000 0.225 490 D C 0.217 176.489 176.300 -0.046 0.000 1.121 490 D CA -0.265 53.698 54.000 -0.061 0.000 0.853 490 D CB 0.882 41.643 40.800 -0.065 0.000 1.043 490 D HN 0.462 nan 8.370 nan 0.000 0.500 491 L N 2.522 123.725 121.223 -0.033 0.000 2.653 491 L HA 0.114 4.447 4.340 -0.012 0.000 0.231 491 L C 1.034 177.892 176.870 -0.020 0.000 1.153 491 L CA -0.326 54.499 54.840 -0.026 0.000 0.933 491 L CB -0.389 41.659 42.059 -0.018 0.000 1.175 491 L HN 0.301 nan 8.230 nan 0.000 0.473 492 S N -0.123 115.565 115.700 -0.020 0.000 2.573 492 S HA 0.316 4.779 4.470 -0.012 0.000 0.277 492 S C 1.295 175.887 174.600 -0.014 0.000 1.346 492 S CA 0.266 58.457 58.200 -0.015 0.000 1.034 492 S CB 1.123 64.314 63.200 -0.014 0.000 0.879 492 S HN 0.512 nan 8.310 nan 0.000 0.528 493 G N 1.060 109.854 108.800 -0.010 0.000 2.136 493 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.242 493 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.242 493 G C 0.265 175.161 174.900 -0.008 0.000 0.989 493 G CA 0.201 45.296 45.100 -0.009 0.000 0.682 493 G HN 1.689 nan 8.290 nan 0.000 0.522 494 N N -1.046 117.650 118.700 -0.007 0.000 2.727 494 N HA -0.161 4.572 4.740 -0.012 0.000 0.251 494 N C 0.336 175.842 175.510 -0.006 0.000 1.040 494 N CA 1.896 54.942 53.050 -0.005 0.000 0.712 494 N CB -0.951 37.534 38.487 -0.003 0.000 0.912 494 N HN 0.933 nan 8.380 nan 0.000 0.545 495 K N 0.027 120.421 120.400 -0.010 0.000 2.090 495 K HA 0.400 4.713 4.320 -0.012 0.000 0.249 495 K C 1.173 177.765 176.600 -0.013 0.000 0.995 495 K CA -0.756 55.523 56.287 -0.013 0.000 0.914 495 K CB 0.974 33.461 32.500 -0.021 0.000 1.057 495 K HN 0.077 nan 8.250 nan 0.000 0.462 496 R N -0.056 120.436 120.500 -0.013 0.000 2.287 496 R HA 0.070 4.403 4.340 -0.012 0.000 0.197 496 R C 0.660 176.950 176.300 -0.018 0.000 0.900 496 R CA 0.595 56.688 56.100 -0.012 0.000 1.052 496 R CB 0.491 30.787 30.300 -0.007 0.000 1.117 496 R HN 0.870 nan 8.270 nan 0.000 0.568 497 T N -1.942 112.590 114.554 -0.036 0.000 2.883 497 T HA 0.869 5.213 4.350 -0.012 0.000 0.296 497 T C -0.689 173.960 174.700 -0.084 0.000 1.117 497 T CA -0.544 61.514 62.100 -0.071 0.000 1.006 497 T CB 2.737 71.553 68.868 -0.087 0.000 1.191 497 T HN 0.171 nan 8.240 nan 0.000 0.508 498 A N 0.177 122.921 122.820 -0.126 0.000 2.511 498 A HA 0.902 5.215 4.320 -0.012 0.000 0.293 498 A C 0.041 177.535 177.584 -0.150 0.000 1.098 498 A CA -0.534 51.436 52.037 -0.110 0.000 0.643 498 A CB 0.491 19.440 19.000 -0.085 0.000 1.302 498 A HN 1.539 nan 8.150 nan 0.000 0.446 499 G N -0.527 108.204 108.800 -0.114 0.000 2.580 499 G HA2 0.509 4.462 3.960 -0.012 0.000 0.278 499 G HA3 0.509 4.462 3.960 -0.012 0.000 0.278 499 G C -0.591 174.237 174.900 -0.120 0.000 1.212 499 G CA -0.345 44.688 45.100 -0.113 0.000 0.939 499 G HN 0.606 nan 8.290 nan 0.000 0.513 500 Q N -0.439 119.310 119.800 -0.086 0.000 2.332 500 Q HA 0.237 4.570 4.340 -0.012 0.000 0.263 500 Q C 0.784 176.587 176.000 -0.328 0.000 0.979 500 Q CA 0.270 55.991 55.803 -0.136 0.000 0.885 500 Q CB 1.372 30.131 28.738 0.035 0.000 1.218 500 Q HN 0.638 nan 8.270 nan 0.000 0.405 501 S N -0.953 114.362 115.700 -0.642 0.000 2.817 501 S HA 0.270 4.733 4.470 -0.012 0.000 0.262 501 S C 0.123 173.935 174.600 -1.312 0.000 1.051 501 S CA 0.067 57.724 58.200 -0.905 0.000 1.185 501 S CB 0.378 63.379 63.200 -0.332 0.000 1.152 501 S HN 0.533 nan 8.310 nan 0.000 0.653 502 S N 0.208 115.176 115.700 -1.221 0.000 2.587 502 S HA 0.590 5.053 4.470 -0.012 0.000 0.269 502 S C -2.091 172.361 174.600 -0.245 0.000 1.154 502 S CA -0.821 57.008 58.200 -0.618 0.000 0.824 502 S CB 0.697 63.755 63.200 -0.237 0.000 1.118 502 S HN -0.018 nan 8.310 nan 0.000 0.462 503 D N 1.809 122.248 120.400 0.065 0.000 2.414 503 D HA 0.253 4.886 4.640 -0.012 0.000 0.242 503 D C 0.322 176.684 176.300 0.104 0.000 1.129 503 D CA 0.312 54.395 54.000 0.139 0.000 0.885 503 D CB 0.436 41.326 40.800 0.149 0.000 1.198 503 D HN 0.475 nan 8.370 nan 0.000 0.437 504 Q N 1.261 121.145 119.800 0.140 0.000 2.396 504 Q HA 0.334 4.667 4.340 -0.012 0.000 0.221 504 Q C -0.101 176.092 176.000 0.322 0.000 1.025 504 Q CA -0.087 55.845 55.803 0.214 0.000 0.946 504 Q CB 1.051 29.960 28.738 0.284 0.000 1.224 504 Q HN 0.218 nan 8.270 nan 0.000 0.539 505 K N 0.684 121.271 120.400 0.312 0.000 2.435 505 K HA 0.339 4.652 4.320 -0.012 0.000 0.251 505 K C -1.174 175.453 176.600 0.046 0.000 0.954 505 K CA -0.928 55.513 56.287 0.256 0.000 0.820 505 K CB 1.379 33.952 32.500 0.122 0.000 1.292 505 K HN 0.256 nan 8.250 nan 0.000 0.436 506 L N 2.803 123.947 121.223 -0.132 0.000 2.480 506 L HA 0.155 4.488 4.340 -0.012 0.000 0.243 506 L C -0.613 176.107 176.870 -0.250 0.000 1.315 506 L CA 0.543 55.060 54.840 -0.539 0.000 1.231 506 L CB -0.769 40.829 42.059 -0.767 0.000 1.444 506 L HN 0.751 nan 8.230 nan 0.000 0.409 507 T N -1.714 112.744 114.554 -0.160 0.000 2.887 507 T HA 0.620 4.963 4.350 -0.012 0.000 0.292 507 T C 0.419 175.067 174.700 -0.087 0.000 1.087 507 T CA -0.620 61.424 62.100 -0.093 0.000 1.009 507 T CB 1.705 70.550 68.868 -0.038 0.000 1.203 507 T HN 0.305 nan 8.240 nan 0.000 0.518 508 N N 1.263 119.924 118.700 -0.065 0.000 1.188 508 N HA -0.237 4.496 4.740 -0.012 0.000 0.128 508 N C 0.845 176.311 175.510 -0.073 0.000 0.759 508 N CA 1.484 54.505 53.050 -0.049 0.000 0.905 508 N CB -1.447 37.025 38.487 -0.026 0.000 1.156 508 N HN 0.765 nan 8.380 nan 0.000 0.553 509 N N 1.637 120.300 118.700 -0.062 0.000 2.309 509 N HA 0.012 4.745 4.740 -0.012 0.000 0.182 509 N C 1.074 176.498 175.510 -0.144 0.000 1.018 509 N CA 0.815 53.813 53.050 -0.087 0.000 0.876 509 N CB -0.537 37.922 38.487 -0.048 0.000 0.972 509 N HN 0.382 nan 8.380 nan 0.000 0.434 510 N N 0.915 119.539 118.700 -0.126 0.000 2.142 510 N HA -0.113 4.620 4.740 -0.012 0.000 0.186 510 N C 1.737 177.116 175.510 -0.218 0.000 1.023 510 N CA 0.591 53.561 53.050 -0.133 0.000 0.852 510 N CB -0.242 38.184 38.487 -0.101 0.000 0.998 510 N HN 0.350 nan 8.380 nan 0.000 0.424 511 R N 0.844 121.201 120.500 -0.238 0.000 2.075 511 R HA 0.010 4.343 4.340 -0.012 0.000 0.232 511 R C 1.976 178.142 176.300 -0.224 0.000 1.126 511 R CA 1.260 57.205 56.100 -0.259 0.000 0.963 511 R CB -0.206 29.981 30.300 -0.188 0.000 0.858 511 R HN 0.163 nan 8.270 nan 0.000 0.435 512 A N 1.347 124.055 122.820 -0.188 0.000 1.873 512 A HA -0.214 4.099 4.320 -0.012 0.000 0.218 512 A C 2.050 179.499 177.584 -0.225 0.000 1.193 512 A CA 1.556 53.479 52.037 -0.191 0.000 0.629 512 A CB -0.744 18.140 19.000 -0.193 0.000 0.826 512 A HN 0.400 nan 8.150 nan 0.000 0.447 513 L N -0.417 120.638 121.223 -0.279 0.000 2.093 513 L HA 0.000 4.333 4.340 -0.012 0.000 0.208 513 L C 2.663 179.387 176.870 -0.244 0.000 1.085 513 L CA 2.055 56.697 54.840 -0.329 0.000 0.755 513 L CB -0.792 40.892 42.059 -0.625 0.000 0.904 513 L HN 0.357 nan 8.230 nan 0.000 0.435 514 A N -0.598 122.052 122.820 -0.285 0.000 1.940 514 A HA -0.176 4.137 4.320 -0.012 0.000 0.219 514 A C 2.229 179.609 177.584 -0.339 0.000 1.176 514 A CA 1.895 53.552 52.037 -0.633 0.000 0.631 514 A CB -0.885 17.460 19.000 -1.092 0.000 0.814 514 A HN 0.499 nan 8.150 nan 0.000 0.446 515 L N -0.493 120.604 121.223 -0.210 0.000 2.376 515 L HA -0.138 4.195 4.340 -0.012 0.000 0.219 515 L C 1.829 178.663 176.870 -0.061 0.000 1.133 515 L CA 0.712 55.489 54.840 -0.103 0.000 0.816 515 L CB -0.530 41.475 42.059 -0.090 0.000 0.933 515 L HN 0.353 nan 8.230 nan 0.000 0.449 516 N N -0.674 117.988 118.700 -0.063 0.000 2.309 516 N HA -0.113 4.620 4.740 -0.012 0.000 0.182 516 N C 0.790 176.335 175.510 0.058 0.000 1.018 516 N CA 0.423 53.457 53.050 -0.027 0.000 0.876 516 N CB -0.349 38.131 38.487 -0.012 0.000 0.972 516 N HN 0.258 nan 8.380 nan 0.000 0.434 517 C N 1.646 121.015 119.300 0.115 0.000 2.653 517 C HA -0.021 4.432 4.460 -0.012 0.000 0.421 517 C C 1.032 176.151 174.990 0.216 0.000 1.334 517 C CA -0.659 58.498 59.018 0.232 0.000 1.885 517 C CB -0.811 27.166 27.740 0.395 0.000 2.645 517 C HN 0.493 nan 8.230 nan 0.000 0.601 518 H N 4.114 123.259 119.070 0.125 0.000 3.268 518 H HA 0.289 4.838 4.556 -0.012 0.000 0.213 518 H C 0.008 175.388 175.328 0.087 0.000 1.858 518 H CA 0.483 56.578 56.048 0.078 0.000 1.386 518 H CB -0.252 29.549 29.762 0.064 0.000 1.734 518 H HN 0.727 nan 8.280 nan 0.000 0.612 519 S N 2.939 118.643 115.700 0.007 0.000 2.543 519 S HA 0.319 4.782 4.470 -0.012 0.000 0.274 519 S C -2.739 171.880 174.600 0.030 0.000 1.149 519 S CA -1.038 57.163 58.200 0.000 0.000 0.866 519 S CB 1.456 64.704 63.200 0.080 0.000 1.111 519 S HN 0.340 nan 8.310 nan 0.000 0.457 520 P HA 0.239 nan 4.420 nan 0.000 0.268 520 P C -0.385 176.969 177.300 0.090 0.000 1.208 520 P CA -0.360 62.756 63.100 0.026 0.000 0.777 520 P CB 0.219 31.925 31.700 0.011 0.000 0.875 521 I N 2.644 123.261 120.570 0.078 0.000 2.775 521 I HA 0.025 4.188 4.170 -0.012 0.000 0.290 521 I C 0.165 176.360 176.117 0.130 0.000 1.203 521 I CA 0.889 62.258 61.300 0.115 0.000 1.433 521 I CB -0.179 37.831 38.000 0.016 0.000 1.354 521 I HN 0.258 nan 8.210 nan 0.000 0.579 522 N N 6.009 124.838 118.700 0.214 0.000 2.454 522 N HA 0.152 4.885 4.740 -0.012 0.000 0.291 522 N C 0.106 175.753 175.510 0.228 0.000 1.079 522 N CA -0.459 52.690 53.050 0.164 0.000 0.893 522 N CB 1.432 39.984 38.487 0.108 0.000 1.512 522 N HN 0.555 nan 8.380 nan 0.000 0.497 523 E N 2.016 122.330 120.200 0.190 0.000 2.401 523 E HA -0.082 4.261 4.350 -0.012 0.000 0.199 523 E C 0.155 177.006 176.600 0.418 0.000 1.023 523 E CA 0.985 57.547 56.400 0.270 0.000 0.859 523 E CB 0.328 30.137 29.700 0.182 0.000 0.780 523 E HN 0.564 nan 8.360 nan 0.000 0.523 524 K N -0.022 120.552 120.400 0.291 0.000 2.373 524 K HA 0.259 4.572 4.320 -0.012 0.000 0.202 524 K C 0.451 177.173 176.600 0.204 0.000 1.025 524 K CA 0.337 56.756 56.287 0.219 0.000 1.115 524 K CB 1.138 33.699 32.500 0.102 0.000 0.858 524 K HN 0.113 nan 8.250 nan 0.000 0.525 525 G N 0.735 109.699 108.800 0.274 0.000 2.662 525 G HA2 0.156 4.109 3.960 -0.012 0.000 0.686 525 G HA3 0.156 4.109 3.960 -0.012 0.000 0.686 525 G C -1.155 173.528 174.900 -0.362 0.000 1.271 525 G CA -0.680 44.364 45.100 -0.093 0.000 0.816 525 G HN 0.320 nan 8.290 nan 0.000 0.608 526 A N -0.129 122.225 122.820 -0.777 0.000 2.610 526 A HA 0.951 5.264 4.320 -0.012 0.000 0.291 526 A C -0.573 176.855 177.584 -0.260 0.000 1.086 526 A CA 0.548 52.347 52.037 -0.397 0.000 0.677 526 A CB 1.947 20.818 19.000 -0.216 0.000 1.278 526 A HN 1.742 nan 8.150 nan 0.000 0.414 527 E N 0.201 120.357 120.200 -0.072 0.000 2.308 527 E HA 0.643 4.986 4.350 -0.012 0.000 0.275 527 E C -0.743 175.904 176.600 0.078 0.000 0.890 527 E CA -0.664 55.744 56.400 0.013 0.000 0.754 527 E CB 1.984 31.674 29.700 -0.018 0.000 1.207 527 E HN 1.233 nan 8.360 nan 0.000 0.426 528 A N 3.723 126.635 122.820 0.154 0.000 2.290 528 A HA 0.308 4.621 4.320 -0.012 0.000 0.310 528 A C 0.583 178.303 177.584 0.227 0.000 1.202 528 A CA -0.476 51.687 52.037 0.211 0.000 0.837 528 A CB 0.898 20.084 19.000 0.310 0.000 1.139 528 A HN 0.788 nan 8.150 nan 0.000 0.509 529 E N 1.154 121.466 120.200 0.186 0.000 2.051 529 E HA -0.072 4.271 4.350 -0.012 0.000 0.189 529 E C -0.331 176.378 176.600 0.183 0.000 0.979 529 E CA 1.003 57.506 56.400 0.173 0.000 0.803 529 E CB 0.022 29.785 29.700 0.105 0.000 0.761 529 E HN 0.660 nan 8.360 nan 0.000 0.451 530 D N 1.526 122.009 120.400 0.139 0.000 2.741 530 D HA -0.011 4.622 4.640 -0.012 0.000 0.233 530 D C 1.224 177.495 176.300 -0.048 0.000 1.160 530 D CA -0.216 53.768 54.000 -0.026 0.000 1.003 530 D CB -0.517 40.252 40.800 -0.052 0.000 1.064 530 D HN 0.373 nan 8.370 nan 0.000 0.503 531 W N 0.786 122.085 121.300 -0.001 0.000 2.467 531 W HA -0.046 4.607 4.660 -0.012 0.000 0.275 531 W C 0.925 177.422 176.519 -0.037 0.000 1.239 531 W CA -0.136 57.218 57.345 0.015 0.000 1.266 531 W CB -0.493 28.989 29.460 0.037 0.000 1.112 531 W HN 0.055 nan 8.180 nan 0.000 0.576 532 R N 0.756 120.831 120.500 -0.708 0.000 2.316 532 R HA -0.051 4.282 4.340 -0.012 0.000 0.202 532 R C 2.052 178.143 176.300 -0.348 0.000 1.029 532 R CA 0.777 56.487 56.100 -0.651 0.000 1.018 532 R CB -0.094 29.666 30.300 -0.900 0.000 0.888 532 R HN 0.227 nan 8.270 nan 0.000 0.471 533 Q N -0.037 119.536 119.800 -0.378 0.000 2.392 533 Q HA 0.090 4.423 4.340 -0.012 0.000 0.203 533 Q C 0.949 176.758 176.000 -0.318 0.000 0.917 533 Q CA 0.266 55.807 55.803 -0.436 0.000 0.939 533 Q CB 0.617 28.909 28.738 -0.744 0.000 1.063 533 Q HN 0.272 nan 8.270 nan 0.000 0.516 534 G N 1.327 110.057 108.800 -0.115 0.000 2.716 534 G HA2 0.036 3.989 3.960 -0.012 0.000 0.251 534 G HA3 0.036 3.989 3.960 -0.012 0.000 0.251 534 G C -0.222 174.654 174.900 -0.039 0.000 1.224 534 G CA -0.430 44.695 45.100 0.042 0.000 0.891 534 G HN 0.053 nan 8.290 nan 0.000 0.561 535 K N 1.580 121.927 120.400 -0.087 0.000 2.298 535 K HA 0.213 4.526 4.320 -0.012 0.000 0.280 535 K C -2.067 174.504 176.600 -0.048 0.000 1.032 535 K CA -1.217 54.927 56.287 -0.239 0.000 0.958 535 K CB 1.210 33.359 32.500 -0.585 0.000 0.978 535 K HN 0.306 nan 8.250 nan 0.000 0.472 536 P HA 0.050 nan 4.420 nan 0.000 0.275 536 P C -0.750 176.690 177.300 0.234 0.000 1.228 536 P CA -0.290 62.899 63.100 0.147 0.000 0.786 536 P CB 0.848 32.637 31.700 0.148 0.000 0.927 537 V N 4.166 124.218 119.914 0.229 0.000 2.444 537 V HA 0.330 4.443 4.120 -0.012 0.000 0.294 537 V C 0.781 177.048 176.094 0.289 0.000 1.022 537 V CA -0.792 61.638 62.300 0.216 0.000 0.850 537 V CB 1.394 33.293 31.823 0.128 0.000 0.992 537 V HN 0.457 nan 8.190 nan 0.000 0.426 538 R N 2.926 123.610 120.500 0.306 0.000 2.347 538 R HA 0.504 4.837 4.340 -0.012 0.000 0.304 538 R C -0.860 175.654 176.300 0.356 0.000 1.072 538 R CA -0.255 56.110 56.100 0.442 0.000 0.980 538 R CB 1.240 31.769 30.300 0.381 0.000 0.986 538 R HN 0.508 nan 8.270 nan 0.000 0.448 539 V N 4.641 124.781 119.914 0.377 0.000 2.417 539 V HA 0.295 4.408 4.120 -0.012 0.000 0.291 539 V C -0.076 176.121 176.094 0.171 0.000 1.024 539 V CA -0.712 61.660 62.300 0.120 0.000 0.861 539 V CB 1.956 33.727 31.823 -0.087 0.000 0.985 539 V HN 0.437 nan 8.190 nan 0.000 0.436 540 V N 5.948 125.893 119.914 0.051 0.000 2.513 540 V HA 0.552 4.665 4.120 -0.012 0.000 0.299 540 V C 0.035 176.102 176.094 -0.045 0.000 1.035 540 V CA -0.808 61.547 62.300 0.092 0.000 0.889 540 V CB 1.996 33.863 31.823 0.075 0.000 0.988 540 V HN 0.784 nan 8.190 nan 0.000 0.440 541 R N 3.234 123.740 120.500 0.010 0.000 2.393 541 R HA 0.401 4.734 4.340 -0.012 0.000 0.310 541 R C -0.330 175.975 176.300 0.008 0.000 0.968 541 R CA -0.526 55.546 56.100 -0.046 0.000 0.867 541 R CB 1.499 31.774 30.300 -0.042 0.000 1.124 541 R HN 0.778 nan 8.270 nan 0.000 0.450 542 N N 2.737 121.427 118.700 -0.017 0.000 2.489 542 N HA 0.055 4.788 4.740 -0.012 0.000 0.284 542 N C 0.853 176.356 175.510 -0.011 0.000 1.158 542 N CA -0.418 52.632 53.050 -0.000 0.000 0.965 542 N CB 1.263 39.748 38.487 -0.003 0.000 1.195 542 N HN 0.491 nan 8.380 nan 0.000 0.506 543 M N 0.408 120.002 119.600 -0.010 0.000 2.557 543 M HA 0.148 4.621 4.480 -0.012 0.000 0.259 543 M C 0.034 176.319 176.300 -0.026 0.000 1.086 543 M CA 1.009 56.299 55.300 -0.017 0.000 1.096 543 M CB -0.325 32.264 32.600 -0.019 0.000 1.424 543 M HN 0.191 nan 8.290 nan 0.000 0.488 544 K N 1.307 121.694 120.400 -0.021 0.000 2.154 544 K HA 0.637 4.950 4.320 -0.012 0.000 0.264 544 K C 0.410 176.992 176.600 -0.030 0.000 1.008 544 K CA 0.224 56.497 56.287 -0.024 0.000 0.937 544 K CB 0.724 33.217 32.500 -0.013 0.000 1.002 544 K HN 0.449 nan 8.250 nan 0.000 0.469 545 G N 0.388 109.168 108.800 -0.033 0.000 2.250 545 G HA2 0.040 3.993 3.960 -0.012 0.000 0.252 545 G HA3 0.040 3.993 3.960 -0.012 0.000 0.252 545 G C -0.481 174.392 174.900 -0.044 0.000 1.325 545 G CA -0.674 44.405 45.100 -0.035 0.000 1.091 545 G HN 0.766 nan 8.290 nan 0.000 0.476 546 G N -0.158 108.617 108.800 -0.042 0.000 2.527 546 G HA2 0.495 4.448 3.960 -0.012 0.000 0.248 546 G HA3 0.495 4.448 3.960 -0.012 0.000 0.248 546 G C 0.213 175.068 174.900 -0.074 0.000 1.231 546 G CA 0.435 45.508 45.100 -0.045 0.000 0.838 546 G HN 0.709 nan 8.290 nan 0.000 0.570 547 K N 0.298 120.641 120.400 -0.095 0.000 2.412 547 K HA 0.077 4.390 4.320 -0.012 0.000 0.281 547 K C 0.156 176.673 176.600 -0.137 0.000 1.027 547 K CA 0.012 56.176 56.287 -0.206 0.000 0.989 547 K CB -0.138 32.241 32.500 -0.203 0.000 0.935 547 K HN 0.815 nan 8.250 nan 0.000 0.475 548 H N 0.262 119.308 119.070 -0.039 0.000 2.826 548 H HA -0.180 4.369 4.556 -0.012 0.000 0.306 548 H C -0.225 175.052 175.328 -0.084 0.000 1.235 548 H CA 0.447 56.465 56.048 -0.051 0.000 1.150 548 H CB -1.301 28.436 29.762 -0.042 0.000 1.409 548 H HN 0.551 nan 8.280 nan 0.000 0.420 549 S N 0.009 115.693 115.700 -0.027 0.000 2.563 549 S HA -0.023 4.440 4.470 -0.012 0.000 0.284 549 S C 1.635 176.113 174.600 -0.204 0.000 1.331 549 S CA 0.372 58.508 58.200 -0.108 0.000 1.047 549 S CB 0.999 64.142 63.200 -0.096 0.000 0.859 549 S HN 0.576 nan 8.310 nan 0.000 0.514 550 K N 2.540 122.678 120.400 -0.437 0.000 2.288 550 K HA -0.032 4.281 4.320 -0.012 0.000 0.201 550 K C 0.476 176.593 176.600 -0.806 0.000 1.048 550 K CA 1.293 57.185 56.287 -0.659 0.000 0.956 550 K CB -0.043 31.838 32.500 -1.030 0.000 0.746 550 K HN 0.819 nan 8.250 nan 0.000 0.461 551 Y N -0.742 119.372 120.300 -0.309 0.000 2.607 551 Y HA 0.378 4.920 4.550 -0.012 0.000 0.276 551 Y C 0.720 176.484 175.900 -0.228 0.000 1.117 551 Y CA -0.365 57.433 58.100 -0.503 0.000 1.273 551 Y CB -0.249 37.735 38.460 -0.794 0.000 1.282 551 Y HN -0.082 nan 8.280 nan 0.000 0.514 552 A N 3.739 126.530 122.820 -0.048 0.000 2.462 552 A HA 0.311 4.624 4.320 -0.012 0.000 0.243 552 A C -2.170 175.422 177.584 0.014 0.000 1.076 552 A CA -1.202 50.823 52.037 -0.020 0.000 0.773 552 A CB -0.645 18.332 19.000 -0.038 0.000 1.010 552 A HN 0.039 nan 8.150 nan 0.000 0.493 553 P HA 0.129 nan 4.420 nan 0.000 0.270 553 P C 0.639 177.950 177.300 0.018 0.000 1.223 553 P CA 0.503 63.628 63.100 0.042 0.000 0.785 553 P CB 0.869 32.595 31.700 0.044 0.000 0.923 554 A N 1.323 124.156 122.820 0.023 0.000 2.067 554 A HA -0.097 4.216 4.320 -0.012 0.000 0.219 554 A C 0.994 178.582 177.584 0.006 0.000 1.158 554 A CA 1.245 53.292 52.037 0.018 0.000 0.661 554 A CB -0.503 18.516 19.000 0.032 0.000 0.801 554 A HN 0.731 nan 8.150 nan 0.000 0.452 555 E N -2.749 117.451 120.200 -0.001 0.000 2.366 555 E HA 0.462 4.805 4.350 -0.012 0.000 0.278 555 E C 0.334 176.908 176.600 -0.043 0.000 0.923 555 E CA -0.241 56.148 56.400 -0.019 0.000 0.761 555 E CB 1.255 30.953 29.700 -0.003 0.000 1.231 555 E HN 0.836 nan 8.360 nan 0.000 0.443 556 G N 3.086 111.840 108.800 -0.076 0.000 2.547 556 G HA2 -0.262 3.691 3.960 -0.012 0.000 0.271 556 G HA3 -0.262 3.691 3.960 -0.012 0.000 0.271 556 G C -0.681 174.217 174.900 -0.004 0.000 1.209 556 G CA 0.046 45.092 45.100 -0.090 0.000 0.959 556 G HN 0.645 nan 8.290 nan 0.000 0.563 557 N N 0.377 119.119 118.700 0.070 0.000 2.225 557 N HA 0.596 5.329 4.740 -0.012 0.000 0.298 557 N C -0.563 175.107 175.510 0.267 0.000 1.076 557 N CA -0.605 52.547 53.050 0.171 0.000 0.792 557 N CB 2.402 41.022 38.487 0.220 0.000 1.498 557 N HN 0.767 nan 8.380 nan 0.000 0.474 558 R N 1.595 122.244 120.500 0.249 0.000 2.574 558 R HA 0.223 4.556 4.340 -0.012 0.000 0.288 558 R C -1.500 175.009 176.300 0.349 0.000 1.004 558 R CA -0.651 55.589 56.100 0.233 0.000 0.895 558 R CB 1.410 31.788 30.300 0.130 0.000 1.191 558 R HN 0.530 nan 8.270 nan 0.000 0.444 559 Y N 3.877 124.351 120.300 0.289 0.000 2.393 559 Y HA 0.184 4.729 4.550 -0.008 0.000 0.338 559 Y C -0.276 175.756 175.900 0.219 0.000 1.029 559 Y CA -0.091 58.192 58.100 0.304 0.000 1.239 559 Y CB 1.155 39.851 38.460 0.394 0.000 1.170 559 Y HN 0.678 nan 8.280 nan 0.000 0.515 560 D N 4.012 124.257 120.400 -0.259 0.000 2.398 560 D HA 0.310 4.943 4.640 -0.012 0.000 0.210 560 D C 0.819 176.980 176.300 -0.233 0.000 1.094 560 D CA 1.101 55.038 54.000 -0.104 0.000 0.839 560 D CB 0.433 41.392 40.800 0.265 0.000 0.963 560 D HN 0.922 nan 8.370 nan 0.000 0.506 561 G N 0.523 108.831 108.800 -0.819 0.000 2.466 561 G HA2 -0.161 3.792 3.960 -0.012 0.000 0.316 561 G HA3 -0.161 3.792 3.960 -0.012 0.000 0.316 561 G C -0.913 174.062 174.900 0.125 0.000 1.270 561 G CA -0.927 43.923 45.100 -0.417 0.000 0.982 561 G HN 0.010 nan 8.290 nan 0.000 0.506 562 I N 0.948 121.619 120.570 0.169 0.000 2.395 562 I HA 0.540 4.703 4.170 -0.012 0.000 0.289 562 I C 0.187 176.426 176.117 0.203 0.000 1.023 562 I CA -0.263 61.196 61.300 0.265 0.000 1.350 562 I CB 0.409 38.523 38.000 0.189 0.000 1.409 562 I HN 0.515 nan 8.210 nan 0.000 0.507 563 Y N 4.949 125.349 120.300 0.167 0.000 2.633 563 Y HA 0.512 5.055 4.550 -0.012 0.000 0.339 563 Y C 0.197 176.180 175.900 0.139 0.000 1.045 563 Y CA -1.020 57.170 58.100 0.151 0.000 1.098 563 Y CB 2.116 40.648 38.460 0.120 0.000 1.296 563 Y HN 0.315 nan 8.280 nan 0.000 0.494 564 K N 1.020 121.611 120.400 0.318 0.000 2.426 564 K HA 0.466 4.779 4.320 -0.012 0.000 0.251 564 K C -1.559 175.149 176.600 0.179 0.000 0.941 564 K CA -0.952 55.504 56.287 0.282 0.000 0.808 564 K CB 2.720 35.508 32.500 0.479 0.000 1.265 564 K HN 0.347 nan 8.250 nan 0.000 0.432 565 V N 3.140 123.150 119.914 0.161 0.000 2.405 565 V HA 0.006 4.119 4.120 -0.012 0.000 0.264 565 V C 1.429 177.635 176.094 0.187 0.000 1.048 565 V CA -0.088 62.300 62.300 0.148 0.000 0.966 565 V CB 0.798 32.733 31.823 0.187 0.000 1.015 565 V HN 0.580 nan 8.190 nan 0.000 0.477 566 V N 4.625 124.579 119.914 0.066 0.000 2.446 566 V HA 0.051 4.164 4.120 -0.012 0.000 0.244 566 V C 0.759 176.930 176.094 0.129 0.000 1.039 566 V CA 1.476 63.780 62.300 0.006 0.000 1.045 566 V CB -0.517 31.113 31.823 -0.323 0.000 0.681 566 V HN 1.035 nan 8.190 nan 0.000 0.459 567 K N 0.108 120.634 120.400 0.209 0.000 2.597 567 K HA 0.492 4.805 4.320 -0.012 0.000 0.282 567 K C -1.696 175.171 176.600 0.444 0.000 0.975 567 K CA -0.853 55.584 56.287 0.249 0.000 0.867 567 K CB 1.923 34.499 32.500 0.128 0.000 1.465 567 K HN 0.147 nan 8.250 nan 0.000 0.417 568 Y N -1.831 118.658 120.300 0.314 0.000 2.571 568 Y HA 0.842 5.386 4.550 -0.011 0.000 0.341 568 Y C -1.744 174.392 175.900 0.393 0.000 1.076 568 Y CA -1.067 57.117 58.100 0.140 0.000 1.029 568 Y CB 1.530 39.856 38.460 -0.224 0.000 1.308 568 Y HN 0.970 nan 8.280 nan 0.000 0.461 569 W N 1.093 122.433 121.300 0.066 0.000 3.153 569 W HA 0.817 5.471 4.660 -0.011 0.000 0.316 569 W C -3.589 172.691 176.519 -0.398 0.000 1.255 569 W CA -2.202 55.094 57.345 -0.082 0.000 1.192 569 W CB 1.064 30.433 29.460 -0.152 0.000 1.400 569 W HN 0.480 nan 8.180 nan 0.000 0.568 570 P HA 0.371 nan 4.420 nan 0.000 0.288 570 P C -1.310 175.772 177.300 -0.362 0.000 1.267 570 P CA 0.087 62.549 63.100 -1.064 0.000 0.815 570 P CB 2.644 33.596 31.700 -1.245 0.000 0.989 571 E N 1.116 121.118 120.200 -0.329 0.000 2.390 571 E HA 0.299 4.642 4.350 -0.012 0.000 0.277 571 E C -0.895 175.652 176.600 -0.089 0.000 0.939 571 E CA -1.007 55.350 56.400 -0.071 0.000 0.769 571 E CB 2.153 31.917 29.700 0.107 0.000 1.251 571 E HN 0.251 nan 8.360 nan 0.000 0.450 572 R N 1.575 122.052 120.500 -0.039 0.000 2.449 572 R HA 0.249 4.582 4.340 -0.012 0.000 0.296 572 R C 0.130 176.426 176.300 -0.006 0.000 1.047 572 R CA 0.452 56.533 56.100 -0.032 0.000 1.018 572 R CB 0.401 30.678 30.300 -0.039 0.000 0.962 572 R HN 0.594 nan 8.270 nan 0.000 0.428 573 G N 2.095 110.902 108.800 0.011 0.000 2.616 573 G HA2 -0.027 3.926 3.960 -0.012 0.000 0.268 573 G HA3 -0.027 3.926 3.960 -0.012 0.000 0.268 573 G C 0.474 175.393 174.900 0.032 0.000 1.213 573 G CA -0.484 44.638 45.100 0.037 0.000 0.926 573 G HN 0.774 nan 8.290 nan 0.000 0.523 574 K N -0.615 119.810 120.400 0.041 0.000 2.113 574 K HA -0.196 4.117 4.320 -0.012 0.000 0.208 574 K C 2.598 179.213 176.600 0.024 0.000 1.047 574 K CA 2.065 58.370 56.287 0.030 0.000 0.928 574 K CB -0.241 32.280 32.500 0.034 0.000 0.716 574 K HN 0.496 nan 8.250 nan 0.000 0.446 575 S N -1.200 114.536 115.700 0.059 0.000 2.507 575 S HA 0.012 4.475 4.470 -0.012 0.000 0.235 575 S C 1.460 176.042 174.600 -0.031 0.000 0.988 575 S CA 0.942 59.196 58.200 0.090 0.000 0.944 575 S CB -0.125 63.223 63.200 0.247 0.000 0.762 575 S HN 0.607 nan 8.310 nan 0.000 0.526 576 G N -0.170 108.577 108.800 -0.088 0.000 2.195 576 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.246 576 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.246 576 G C -0.089 174.596 174.900 -0.359 0.000 0.984 576 G CA 0.139 45.091 45.100 -0.247 0.000 0.633 576 G HN 0.500 nan 8.290 nan 0.000 0.525 577 F N 0.224 120.169 119.950 -0.009 0.000 2.378 577 F HA 0.670 5.191 4.527 -0.011 0.000 0.325 577 F C 0.912 176.695 175.800 -0.028 0.000 1.097 577 F CA -0.974 57.019 58.000 -0.011 0.000 1.079 577 F CB 1.134 40.136 39.000 0.003 0.000 1.240 577 F HN 0.121 nan 8.300 nan 0.000 0.519 578 L N 3.855 125.170 121.223 0.154 0.000 2.455 578 L HA 0.438 4.771 4.340 -0.012 0.000 0.272 578 L C -0.600 176.267 176.870 -0.004 0.000 1.174 578 L CA -0.387 54.453 54.840 -0.001 0.000 0.869 578 L CB 0.247 42.281 42.059 -0.041 0.000 1.130 578 L HN 0.501 nan 8.230 nan 0.000 0.474 579 V N 1.281 121.133 119.914 -0.105 0.000 2.864 579 V HA 0.524 4.637 4.120 -0.012 0.000 0.314 579 V C -0.926 174.979 176.094 -0.315 0.000 1.073 579 V CA -0.987 61.258 62.300 -0.090 0.000 0.956 579 V CB 1.442 33.258 31.823 -0.012 0.000 1.023 579 V HN 0.827 nan 8.190 nan 0.000 0.435 580 W N 1.895 123.126 121.300 -0.114 0.000 2.315 580 W HA 0.728 5.381 4.660 -0.011 0.000 0.316 580 W C 0.600 176.871 176.519 -0.414 0.000 1.211 580 W CA -0.170 57.015 57.345 -0.266 0.000 1.201 580 W CB 1.171 30.552 29.460 -0.132 0.000 1.184 580 W HN 0.501 nan 8.180 nan 0.000 0.544 581 R N 2.603 122.705 120.500 -0.664 0.000 2.740 581 R HA 0.564 4.897 4.340 -0.012 0.000 0.282 581 R C -1.727 173.964 176.300 -1.017 0.000 0.969 581 R CA -1.272 54.327 56.100 -0.836 0.000 0.918 581 R CB 2.097 31.608 30.300 -1.315 0.000 1.175 581 R HN 0.443 nan 8.270 nan 0.000 0.464 582 Y N 1.435 121.566 120.300 -0.282 0.000 2.386 582 Y HA 0.295 4.839 4.550 -0.010 0.000 0.334 582 Y C -0.637 175.297 175.900 0.057 0.000 1.002 582 Y CA -1.053 57.043 58.100 -0.006 0.000 1.068 582 Y CB 1.831 40.339 38.460 0.080 0.000 1.203 582 Y HN 0.332 nan 8.280 nan 0.000 0.443 583 L N 4.988 126.398 121.223 0.312 0.000 2.260 583 L HA 0.568 4.901 4.340 -0.012 0.000 0.289 583 L C -1.501 175.353 176.870 -0.026 0.000 1.057 583 L CA -0.282 54.667 54.840 0.182 0.000 0.811 583 L CB 0.221 42.421 42.059 0.236 0.000 1.184 583 L HN 0.552 nan 8.230 nan 0.000 0.429 584 L N 5.935 126.978 121.223 -0.299 0.000 2.325 584 L HA 0.633 4.966 4.340 -0.012 0.000 0.278 584 L C -0.029 176.694 176.870 -0.244 0.000 1.023 584 L CA -0.223 54.373 54.840 -0.406 0.000 0.811 584 L CB 1.643 43.155 42.059 -0.913 0.000 1.249 584 L HN 0.555 nan 8.230 nan 0.000 0.431 585 R N 1.658 122.079 120.500 -0.131 0.000 2.670 585 R HA 0.515 4.849 4.340 -0.012 0.000 0.289 585 R C -0.683 175.635 176.300 0.031 0.000 0.965 585 R CA -1.076 54.969 56.100 -0.092 0.000 0.899 585 R CB 2.258 32.190 30.300 -0.613 0.000 1.173 585 R HN 0.483 nan 8.270 nan 0.000 0.456 586 R N 1.057 121.469 120.500 -0.147 0.000 2.543 586 R HA -0.010 4.323 4.340 -0.012 0.000 0.277 586 R C -0.720 175.525 176.300 -0.092 0.000 1.074 586 R CA 0.415 56.146 56.100 -0.615 0.000 1.076 586 R CB 0.464 30.338 30.300 -0.710 0.000 0.993 586 R HN 0.468 nan 8.270 nan 0.000 0.459 587 D N 2.523 122.864 120.400 -0.097 0.000 2.517 587 D HA 0.187 4.820 4.640 -0.012 0.000 0.263 587 D C -1.864 174.417 176.300 -0.031 0.000 1.233 587 D CA -0.249 53.761 54.000 0.017 0.000 0.849 587 D CB 0.357 41.209 40.800 0.087 0.000 1.261 587 D HN 0.443 nan 8.370 nan 0.000 0.516 588 D N 0.343 120.705 120.400 -0.064 0.000 2.990 588 D HA 0.105 4.738 4.640 -0.012 0.000 0.227 588 D C 1.077 177.348 176.300 -0.048 0.000 1.249 588 D CA -0.286 53.685 54.000 -0.048 0.000 0.891 588 D CB 2.012 42.766 40.800 -0.078 0.000 1.647 588 D HN 0.178 nan 8.370 nan 0.000 0.530 589 T N -0.186 114.353 114.554 -0.026 0.000 3.085 589 T HA 0.050 4.393 4.350 -0.012 0.000 0.263 589 T C 0.599 175.277 174.700 -0.037 0.000 1.127 589 T CA 0.322 62.406 62.100 -0.028 0.000 1.103 589 T CB 0.307 69.167 68.868 -0.014 0.000 0.921 589 T HN 0.153 nan 8.240 nan 0.000 0.510 590 E N 2.766 122.941 120.200 -0.042 0.000 2.277 590 E HA 0.401 4.744 4.350 -0.012 0.000 0.274 590 E C -2.489 174.049 176.600 -0.103 0.000 1.022 590 E CA -3.037 53.330 56.400 -0.056 0.000 0.853 590 E CB 0.754 30.433 29.700 -0.035 0.000 1.086 590 E HN 0.234 nan 8.360 nan 0.000 0.397 591 P HA 0.041 nan 4.420 nan 0.000 0.269 591 P C -0.663 176.470 177.300 -0.277 0.000 1.215 591 P CA -0.120 62.874 63.100 -0.177 0.000 0.780 591 P CB 0.422 32.032 31.700 -0.149 0.000 0.898 592 E N 3.576 123.505 120.200 -0.451 0.000 2.415 592 E HA 0.026 4.369 4.350 -0.012 0.000 0.263 592 E C -1.628 174.523 176.600 -0.749 0.000 0.995 592 E CA -0.925 54.959 56.400 -0.861 0.000 0.915 592 E CB -0.446 28.292 29.700 -1.604 0.000 0.951 592 E HN 0.347 nan 8.360 nan 0.000 0.449 593 P HA -0.122 nan 4.420 nan 0.000 0.226 593 P C 0.248 177.521 177.300 -0.046 0.000 1.153 593 P CA 0.799 63.811 63.100 -0.147 0.000 0.777 593 P CB 0.036 31.750 31.700 0.023 0.000 0.794 594 W N -0.412 120.928 121.300 0.066 0.000 3.139 594 W HA 0.171 4.823 4.660 -0.013 0.000 0.260 594 W C 0.463 177.015 176.519 0.054 0.000 1.312 594 W CA 0.237 57.622 57.345 0.067 0.000 1.606 594 W CB -1.775 27.759 29.460 0.123 0.000 1.118 594 W HN -0.204 nan 8.180 nan 0.000 0.675 595 T N -2.518 111.878 114.554 -0.263 0.000 2.824 595 T HA 0.540 4.883 4.350 -0.012 0.000 0.277 595 T C 1.629 176.294 174.700 -0.058 0.000 0.975 595 T CA 0.231 62.255 62.100 -0.127 0.000 0.966 595 T CB 1.203 69.933 68.868 -0.231 0.000 1.054 595 T HN 0.292 nan 8.240 nan 0.000 0.533 596 R N 0.422 120.907 120.500 -0.024 0.000 2.081 596 R HA -0.048 4.285 4.340 -0.012 0.000 0.235 596 R C 2.221 178.499 176.300 -0.038 0.000 1.131 596 R CA 2.367 58.457 56.100 -0.017 0.000 0.960 596 R CB -1.905 28.394 30.300 -0.003 0.000 0.856 596 R HN 0.938 nan 8.270 nan 0.000 0.436 597 E N -0.520 119.646 120.200 -0.058 0.000 2.077 597 E HA -0.078 4.265 4.350 -0.012 0.000 0.193 597 E C 2.426 178.977 176.600 -0.082 0.000 0.989 597 E CA 0.887 57.249 56.400 -0.063 0.000 0.800 597 E CB -0.232 29.425 29.700 -0.071 0.000 0.746 597 E HN 0.664 nan 8.360 nan 0.000 0.452 598 G N 1.244 109.969 108.800 -0.125 0.000 2.402 598 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.216 598 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.216 598 G C 1.444 176.298 174.900 -0.077 0.000 1.162 598 G CA 0.582 45.600 45.100 -0.137 0.000 0.777 598 G HN 0.119 nan 8.290 nan 0.000 0.539 599 K N 0.239 120.608 120.400 -0.053 0.000 2.097 599 K HA -0.031 4.282 4.320 -0.012 0.000 0.205 599 K C 2.071 178.658 176.600 -0.022 0.000 1.050 599 K CA 1.176 57.451 56.287 -0.021 0.000 0.938 599 K CB -0.023 32.476 32.500 -0.001 0.000 0.718 599 K HN 0.114 nan 8.250 nan 0.000 0.442 600 D N 0.438 120.822 120.400 -0.026 0.000 2.117 600 D HA -0.146 4.487 4.640 -0.012 0.000 0.197 600 D C 1.920 178.205 176.300 -0.024 0.000 0.987 600 D CA 1.086 55.073 54.000 -0.022 0.000 0.829 600 D CB -0.036 40.751 40.800 -0.022 0.000 0.961 600 D HN 0.031 nan 8.370 nan 0.000 0.460 601 R N 0.299 120.778 120.500 -0.034 0.000 2.092 601 R HA -0.045 4.288 4.340 -0.012 0.000 0.231 601 R C 2.069 178.351 176.300 -0.029 0.000 1.119 601 R CA 1.498 57.578 56.100 -0.032 0.000 0.970 601 R CB -0.626 29.648 30.300 -0.043 0.000 0.864 601 R HN 0.000 nan 8.270 nan 0.000 0.440 602 T N 0.164 114.699 114.554 -0.032 0.000 2.788 602 T HA -0.122 4.221 4.350 -0.012 0.000 0.268 602 T C 1.695 176.380 174.700 -0.024 0.000 1.044 602 T CA 1.493 63.575 62.100 -0.030 0.000 1.139 602 T CB -0.220 68.632 68.868 -0.028 0.000 0.867 602 T HN 0.297 nan 8.240 nan 0.000 0.454 603 R N 0.656 121.146 120.500 -0.018 0.000 2.075 603 R HA -0.070 4.263 4.340 -0.012 0.000 0.232 603 R C 2.474 178.767 176.300 -0.012 0.000 1.126 603 R CA 1.431 57.524 56.100 -0.012 0.000 0.963 603 R CB -0.092 30.203 30.300 -0.008 0.000 0.858 603 R HN 0.457 nan 8.270 nan 0.000 0.435 604 Q N 0.001 119.793 119.800 -0.013 0.000 2.119 604 Q HA -0.080 4.253 4.340 -0.012 0.000 0.201 604 Q C 1.973 177.966 176.000 -0.011 0.000 0.972 604 Q CA 1.175 56.971 55.803 -0.011 0.000 0.847 604 Q CB 0.097 28.828 28.738 -0.011 0.000 0.903 604 Q HN 0.373 nan 8.270 nan 0.000 0.433 605 L N -0.653 120.562 121.223 -0.015 0.000 2.554 605 L HA 0.109 4.443 4.340 -0.012 0.000 0.226 605 L C 0.989 177.848 176.870 -0.019 0.000 1.137 605 L CA 0.296 55.127 54.840 -0.015 0.000 0.863 605 L CB -0.237 41.812 42.059 -0.017 0.000 0.985 605 L HN 0.393 nan 8.230 nan 0.000 0.451 606 G N 1.245 110.034 108.800 -0.018 0.000 2.273 606 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.280 606 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.280 606 G C 0.105 174.985 174.900 -0.033 0.000 1.047 606 G CA -0.103 44.986 45.100 -0.019 0.000 0.869 606 G HN 0.262 nan 8.290 nan 0.000 0.502 607 L N 0.230 121.426 121.223 -0.045 0.000 2.331 607 L HA 0.678 5.011 4.340 -0.012 0.000 0.278 607 L C 0.763 177.588 176.870 -0.075 0.000 1.106 607 L CA 0.036 54.830 54.840 -0.077 0.000 0.824 607 L CB 1.567 43.572 42.059 -0.091 0.000 1.142 607 L HN 0.258 nan 8.230 nan 0.000 0.443 608 T N 2.804 117.300 114.554 -0.097 0.000 2.864 608 T HA 0.400 4.743 4.350 -0.012 0.000 0.299 608 T C -0.521 174.093 174.700 -0.144 0.000 1.166 608 T CA -0.811 61.243 62.100 -0.076 0.000 1.007 608 T CB 1.516 70.374 68.868 -0.018 0.000 1.219 608 T HN 0.453 nan 8.240 nan 0.000 0.506 609 M N 3.709 123.222 119.600 -0.146 0.000 2.290 609 M HA 0.207 4.680 4.480 -0.012 0.000 0.356 609 M C -0.183 175.878 176.300 -0.398 0.000 1.448 609 M CA 0.410 55.522 55.300 -0.314 0.000 0.993 609 M CB 0.238 32.622 32.600 -0.361 0.000 1.934 609 M HN 0.406 nan 8.290 nan 0.000 0.461 610 Q N 4.626 124.171 119.800 -0.425 0.000 2.243 610 Q HA 0.352 4.685 4.340 -0.012 0.000 0.252 610 Q C -1.492 174.267 176.000 -0.402 0.000 0.909 610 Q CA 0.061 55.705 55.803 -0.266 0.000 0.922 610 Q CB 1.014 29.666 28.738 -0.143 0.000 1.215 610 Q HN 0.724 nan 8.270 nan 0.000 0.427 611 Y N 0.536 120.891 120.300 0.092 0.000 2.562 611 Y HA 0.410 4.953 4.550 -0.013 0.000 0.343 611 Y C -1.884 174.102 175.900 0.143 0.000 1.025 611 Y CA -2.494 55.669 58.100 0.105 0.000 1.082 611 Y CB 1.069 39.646 38.460 0.194 0.000 1.264 611 Y HN 0.452 nan 8.280 nan 0.000 0.478 612 P HA 0.140 nan 4.420 nan 0.000 0.267 612 P C -0.403 177.042 177.300 0.241 0.000 1.200 612 P CA -0.015 63.215 63.100 0.218 0.000 0.772 612 P CB 0.254 32.044 31.700 0.149 0.000 0.855 613 E N 1.378 121.675 120.200 0.161 0.000 2.558 613 E HA 0.303 4.646 4.350 -0.012 0.000 0.255 613 E C 1.452 178.137 176.600 0.141 0.000 0.968 613 E CA 0.379 56.859 56.400 0.133 0.000 0.939 613 E CB -1.303 28.449 29.700 0.086 0.000 0.921 613 E HN 0.900 nan 8.360 nan 0.000 0.477 614 G N 0.855 109.734 108.800 0.131 0.000 2.234 614 G HA2 -0.397 3.556 3.960 -0.012 0.000 0.260 614 G HA3 -0.397 3.556 3.960 -0.012 0.000 0.260 614 G C 1.127 176.101 174.900 0.124 0.000 0.987 614 G CA 1.261 46.422 45.100 0.102 0.000 0.625 614 G HN 1.287 nan 8.290 nan 0.000 0.532 615 Y N 1.086 121.428 120.300 0.071 0.000 2.145 615 Y HA 0.152 4.694 4.550 -0.012 0.000 0.286 615 Y C 2.688 178.591 175.900 0.006 0.000 1.145 615 Y CA 2.319 60.466 58.100 0.079 0.000 1.148 615 Y CB -0.305 38.278 38.460 0.205 0.000 0.981 615 Y HN 0.289 nan 8.280 nan 0.000 0.507 616 L N 0.002 121.211 121.223 -0.023 0.000 2.093 616 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 616 L C 2.526 179.295 176.870 -0.168 0.000 1.085 616 L CA 1.646 56.360 54.840 -0.209 0.000 0.755 616 L CB -0.590 41.363 42.059 -0.176 0.000 0.904 616 L HN 0.319 nan 8.230 nan 0.000 0.435 617 E N 0.623 120.773 120.200 -0.084 0.000 2.058 617 E HA -0.267 4.076 4.350 -0.012 0.000 0.194 617 E C 2.236 178.779 176.600 -0.094 0.000 0.997 617 E CA 1.357 57.717 56.400 -0.067 0.000 0.801 617 E CB 0.004 29.689 29.700 -0.025 0.000 0.746 617 E HN 0.450 nan 8.360 nan 0.000 0.450 618 A N 0.877 123.632 122.820 -0.109 0.000 1.940 618 A HA -0.188 4.125 4.320 -0.012 0.000 0.219 618 A C 2.110 179.591 177.584 -0.172 0.000 1.176 618 A CA 1.223 53.189 52.037 -0.119 0.000 0.631 618 A CB -0.606 18.336 19.000 -0.098 0.000 0.814 618 A HN 0.351 nan 8.150 nan 0.000 0.446 619 L N -0.458 120.594 121.223 -0.285 0.000 2.056 619 L HA -0.050 4.283 4.340 -0.012 0.000 0.207 619 L C 2.804 179.577 176.870 -0.161 0.000 1.078 619 L CA 1.990 56.665 54.840 -0.276 0.000 0.749 619 L CB -0.858 40.952 42.059 -0.416 0.000 0.901 619 L HN 0.369 nan 8.230 nan 0.000 0.433 620 A N -0.654 122.081 122.820 -0.142 0.000 1.902 620 A HA -0.208 4.105 4.320 -0.012 0.000 0.217 620 A C 2.078 179.621 177.584 -0.069 0.000 1.181 620 A CA 1.776 53.758 52.037 -0.092 0.000 0.623 620 A CB -0.686 18.267 19.000 -0.078 0.000 0.818 620 A HN 0.554 nan 8.150 nan 0.000 0.443 621 N N 0.119 118.779 118.700 -0.068 0.000 2.084 621 N HA -0.158 4.575 4.740 -0.012 0.000 0.190 621 N C 1.861 177.342 175.510 -0.047 0.000 1.030 621 N CA 2.285 55.305 53.050 -0.049 0.000 0.849 621 N CB -0.553 37.907 38.487 -0.044 0.000 1.012 621 N HN 0.625 nan 8.380 nan 0.000 0.423 622 K N 0.936 121.301 120.400 -0.059 0.000 2.362 622 K HA 0.021 4.334 4.320 -0.012 0.000 0.200 622 K C 1.882 178.458 176.600 -0.040 0.000 1.046 622 K CA 1.697 57.955 56.287 -0.048 0.000 0.952 622 K CB -1.245 31.222 32.500 -0.054 0.000 0.753 622 K HN 0.585 nan 8.250 nan 0.000 0.466 623 E N 1.088 121.260 120.200 -0.047 0.000 2.474 623 E HA 0.068 4.411 4.350 -0.012 0.000 0.194 623 E C 1.911 178.494 176.600 -0.028 0.000 1.041 623 E CA 0.588 56.966 56.400 -0.037 0.000 0.874 623 E CB -0.319 29.354 29.700 -0.045 0.000 0.914 623 E HN 0.739 nan 8.360 nan 0.000 0.498 624 K N -0.047 120.336 120.400 -0.028 0.000 2.211 624 K HA 0.043 4.356 4.320 -0.012 0.000 0.203 624 K C 0.363 176.953 176.600 -0.017 0.000 1.050 624 K CA 1.036 57.310 56.287 -0.022 0.000 0.945 624 K CB 0.169 32.657 32.500 -0.021 0.000 0.732 624 K HN 0.254 nan 8.250 nan 0.000 0.451 625 S N -1.607 114.083 115.700 -0.016 0.000 2.720 625 S HA 0.507 4.970 4.470 -0.012 0.000 0.287 625 S C -0.245 174.349 174.600 -0.011 0.000 1.168 625 S CA -0.894 57.298 58.200 -0.012 0.000 0.832 625 S CB 1.412 64.605 63.200 -0.011 0.000 1.166 625 S HN 0.328 nan 8.310 nan 0.000 0.493 626 R N 0.000 120.495 120.500 -0.008 0.000 2.786 626 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 626 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 626 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 626 R HN 0.000 nan 8.270 nan 0.000 0.535