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 3dwh_1_A DATA FIRST_RESID 410 DATA SEQUENCE GSHMPSNHYG PIPGIPVGTM WRFRVQVSES GVHRPHVAGI HGRSNDGAYS DATA SEQUENCE LVLAGGYEDD VDHGNFFTYT GSGGXXXXXX XXXXXXSCDQ KLTNTNRALA DATA SEQUENCE LNCFAPINDQ EGAEAKDWRS GKPVRVVRNV KGGKNSKYAP AEGNRYDGIY DATA SEQUENCE KVVKYWPEKG KSGFLVWRYL LRRDDDEPGP WTKEGKDRIK KLGLTMQYPE DATA SEQUENCE GYLEA 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 410 G HA2 0.000 nan 3.960 nan 0.000 0.244 410 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 410 G C 0.000 174.902 174.900 0.003 0.000 0.946 410 G CA 0.000 45.104 45.100 0.006 0.000 0.502 411 S N -1.186 114.528 115.700 0.023 0.000 2.425 411 S HA 0.051 4.514 4.470 -0.012 0.000 0.225 411 S C 0.946 175.574 174.600 0.046 0.000 1.024 411 S CA 1.230 59.444 58.200 0.024 0.000 0.951 411 S CB -0.319 62.897 63.200 0.025 0.000 0.796 411 S HN 0.966 nan 8.310 nan 0.000 0.498 412 H N 1.352 120.399 119.070 -0.039 0.000 2.683 412 H HA 0.555 5.104 4.556 -0.012 0.000 0.339 412 H C -0.262 175.032 175.328 -0.057 0.000 1.081 412 H CA -0.534 55.487 56.048 -0.045 0.000 1.432 412 H CB 0.712 30.447 29.762 -0.045 0.000 1.462 412 H HN 0.231 nan 8.280 nan 0.000 0.557 413 M N 8.157 127.407 119.600 -0.583 0.000 2.108 413 M HA 0.304 4.777 4.480 -0.012 0.000 0.347 413 M C -2.603 173.212 176.300 -0.808 0.000 1.326 413 M CA -2.059 52.932 55.300 -0.514 0.000 1.126 413 M CB 0.800 33.226 32.600 -0.290 0.000 1.606 413 M HN 0.441 nan 8.290 nan 0.000 0.462 414 P HA 0.308 nan 4.420 nan 0.000 0.292 414 P C -0.567 176.606 177.300 -0.213 0.000 1.287 414 P CA -0.318 62.574 63.100 -0.348 0.000 0.800 414 P CB 1.217 32.820 31.700 -0.161 0.000 0.945 415 S N 1.770 117.384 115.700 -0.143 0.000 2.436 415 S HA -0.086 4.377 4.470 -0.012 0.000 0.228 415 S C 1.301 175.716 174.600 -0.308 0.000 1.014 415 S CA 0.634 58.776 58.200 -0.097 0.000 0.950 415 S CB -0.663 62.551 63.200 0.024 0.000 0.784 415 S HN 0.648 nan 8.310 nan 0.000 0.504 416 N N 1.800 120.197 118.700 -0.504 0.000 2.471 416 N HA -0.099 4.634 4.740 -0.012 0.000 0.205 416 N C -0.081 174.867 175.510 -0.936 0.000 1.251 416 N CA 0.227 52.489 53.050 -1.312 0.000 0.843 416 N CB -0.679 37.288 38.487 -0.865 0.000 1.044 416 N HN 0.468 nan 8.380 nan 0.000 0.461 417 H N 0.165 118.889 119.070 -0.578 0.000 2.458 417 H HA 0.165 4.715 4.556 -0.012 0.000 0.330 417 H C -0.730 174.473 175.328 -0.208 0.000 1.111 417 H CA -0.642 55.229 56.048 -0.295 0.000 1.245 417 H CB 0.773 30.447 29.762 -0.147 0.000 1.456 417 H HN -0.031 nan 8.280 nan 0.000 0.488 418 Y N 2.245 122.390 120.300 -0.259 0.000 2.359 418 Y HA 0.325 4.868 4.550 -0.012 0.000 0.330 418 Y C 1.363 177.268 175.900 0.008 0.000 1.143 418 Y CA 1.547 59.621 58.100 -0.043 0.000 1.318 418 Y CB 0.889 39.306 38.460 -0.070 0.000 1.234 418 Y HN 0.996 nan 8.280 nan 0.000 0.522 419 G N 2.970 111.937 108.800 0.278 0.000 2.422 419 G HA2 -0.081 3.872 3.960 -0.012 0.000 0.607 419 G HA3 -0.081 3.872 3.960 -0.012 0.000 0.607 419 G C -3.180 171.851 174.900 0.219 0.000 1.270 419 G CA -1.582 43.662 45.100 0.239 0.000 0.992 419 G HN 0.438 nan 8.290 nan 0.000 0.499 420 P HA 0.414 nan 4.420 nan 0.000 0.272 420 P C 0.226 177.565 177.300 0.065 0.000 1.223 420 P CA -0.438 62.752 63.100 0.149 0.000 0.784 420 P CB 0.427 32.232 31.700 0.175 0.000 0.923 421 I N 3.247 123.796 120.570 -0.034 0.000 2.352 421 I HA 0.178 4.340 4.170 -0.012 0.000 0.290 421 I C -2.031 174.071 176.117 -0.025 0.000 1.036 421 I CA -2.683 58.589 61.300 -0.047 0.000 1.336 421 I CB 0.128 38.077 38.000 -0.084 0.000 1.407 421 I HN 0.138 nan 8.210 nan 0.000 0.497 422 P HA 0.098 nan 4.420 nan 0.000 0.262 422 P C 0.900 178.196 177.300 -0.008 0.000 1.182 422 P CA 0.689 63.780 63.100 -0.015 0.000 0.761 422 P CB 0.501 32.178 31.700 -0.039 0.000 0.795 423 G N 2.777 111.581 108.800 0.008 0.000 2.179 423 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.260 423 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.260 423 G C 0.111 175.028 174.900 0.028 0.000 0.977 423 G CA -0.266 44.843 45.100 0.014 0.000 0.641 423 G HN 0.529 nan 8.290 nan 0.000 0.533 424 I N 2.771 123.361 120.570 0.033 0.000 2.502 424 I HA 0.269 4.432 4.170 -0.012 0.000 0.276 424 I C -1.923 174.253 176.117 0.098 0.000 1.057 424 I CA -2.051 59.281 61.300 0.054 0.000 1.163 424 I CB 1.565 39.599 38.000 0.057 0.000 1.288 424 I HN -0.070 nan 8.210 nan 0.000 0.479 425 P HA 0.103 nan 4.420 nan 0.000 0.274 425 P C 0.014 177.464 177.300 0.250 0.000 1.237 425 P CA -0.197 62.987 63.100 0.141 0.000 0.793 425 P CB 1.245 32.975 31.700 0.049 0.000 0.977 426 V N 1.525 121.562 119.914 0.205 0.000 2.617 426 V HA 0.245 4.358 4.120 -0.012 0.000 0.304 426 V C 1.749 177.837 176.094 -0.010 0.000 1.040 426 V CA 2.120 64.445 62.300 0.042 0.000 1.149 426 V CB -0.440 31.306 31.823 -0.128 0.000 0.914 426 V HN 1.113 nan 8.190 nan 0.000 0.487 427 G N 3.590 112.377 108.800 -0.022 0.000 2.218 427 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.216 427 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.216 427 G C 0.327 175.168 174.900 -0.098 0.000 0.994 427 G CA -0.034 45.033 45.100 -0.056 0.000 0.637 427 G HN 0.740 nan 8.290 nan 0.000 0.505 428 T N 2.015 116.498 114.554 -0.118 0.000 2.928 428 T HA 0.519 4.862 4.350 -0.012 0.000 0.305 428 T C 0.424 174.753 174.700 -0.620 0.000 1.035 428 T CA 0.738 62.593 62.100 -0.408 0.000 1.145 428 T CB 0.785 69.345 68.868 -0.512 0.000 0.963 428 T HN 0.329 nan 8.240 nan 0.000 0.545 429 M N 2.932 122.096 119.600 -0.727 0.000 2.464 429 M HA 0.480 4.953 4.480 -0.012 0.000 0.308 429 M C -1.171 174.755 176.300 -0.623 0.000 1.127 429 M CA -0.582 54.417 55.300 -0.501 0.000 0.913 429 M CB 2.408 34.844 32.600 -0.273 0.000 1.689 429 M HN 0.529 nan 8.290 nan 0.000 0.445 430 W N 0.995 122.226 121.300 -0.114 0.000 2.998 430 W HA 0.382 5.035 4.660 -0.012 0.000 0.335 430 W C 0.413 176.771 176.519 -0.268 0.000 1.110 430 W CA -0.795 56.456 57.345 -0.158 0.000 1.230 430 W CB 1.581 31.003 29.460 -0.063 0.000 1.405 430 W HN 0.692 nan 8.180 nan 0.000 0.493 431 R N 1.530 121.879 120.500 -0.252 0.000 2.081 431 R HA -0.032 4.301 4.340 -0.012 0.000 0.235 431 R C 0.016 175.927 176.300 -0.649 0.000 1.131 431 R CA 1.619 57.357 56.100 -0.603 0.000 0.960 431 R CB -0.311 29.428 30.300 -0.934 0.000 0.856 431 R HN 0.236 nan 8.270 nan 0.000 0.436 432 F N -0.951 119.006 119.950 0.011 0.000 2.579 432 F HA 0.482 5.002 4.527 -0.012 0.000 0.324 432 F C 1.309 177.104 175.800 -0.008 0.000 1.058 432 F CA -1.162 56.830 58.000 -0.014 0.000 0.944 432 F CB 1.133 40.095 39.000 -0.063 0.000 1.245 432 F HN -0.331 nan 8.300 nan 0.000 0.477 433 R N 0.396 121.024 120.500 0.214 0.000 2.120 433 R HA -0.092 4.241 4.340 -0.012 0.000 0.234 433 R C 2.108 178.443 176.300 0.058 0.000 1.123 433 R CA 1.041 57.199 56.100 0.097 0.000 0.975 433 R CB -0.597 29.764 30.300 0.101 0.000 0.866 433 R HN 0.596 nan 8.270 nan 0.000 0.446 434 V N 1.448 121.419 119.914 0.095 0.000 2.380 434 V HA -0.313 3.800 4.120 -0.012 0.000 0.251 434 V C 1.999 178.071 176.094 -0.037 0.000 1.063 434 V CA 1.907 64.220 62.300 0.022 0.000 1.055 434 V CB -0.146 31.669 31.823 -0.014 0.000 0.657 434 V HN 0.392 nan 8.190 nan 0.000 0.455 435 Q N -0.881 118.913 119.800 -0.010 0.000 2.119 435 Q HA -0.128 4.205 4.340 -0.012 0.000 0.201 435 Q C 2.231 177.931 176.000 -0.500 0.000 0.972 435 Q CA 1.882 57.629 55.803 -0.092 0.000 0.847 435 Q CB -0.223 28.587 28.738 0.120 0.000 0.903 435 Q HN 0.637 nan 8.270 nan 0.000 0.433 436 V N 0.468 120.005 119.914 -0.629 0.000 2.332 436 V HA -0.280 3.833 4.120 -0.012 0.000 0.248 436 V C 2.169 177.945 176.094 -0.530 0.000 1.055 436 V CA 1.978 63.698 62.300 -0.968 0.000 1.038 436 V CB -0.617 30.878 31.823 -0.547 0.000 0.651 436 V HN 0.282 nan 8.190 nan 0.000 0.450 437 S N -0.700 114.837 115.700 -0.272 0.000 2.356 437 S HA -0.259 4.204 4.470 -0.012 0.000 0.223 437 S C 2.050 176.544 174.600 -0.175 0.000 1.032 437 S CA 1.819 59.909 58.200 -0.184 0.000 1.005 437 S CB -0.302 62.834 63.200 -0.107 0.000 0.867 437 S HN 0.750 nan 8.310 nan 0.000 0.449 438 E N 1.135 121.239 120.200 -0.160 0.000 2.110 438 E HA -0.148 4.194 4.350 -0.012 0.000 0.193 438 E C 2.079 178.625 176.600 -0.090 0.000 0.988 438 E CA 1.300 57.641 56.400 -0.098 0.000 0.804 438 E CB -0.136 29.532 29.700 -0.055 0.000 0.745 438 E HN 0.590 nan 8.360 nan 0.000 0.458 439 S N -0.951 114.654 115.700 -0.159 0.000 2.442 439 S HA -0.046 4.417 4.470 -0.012 0.000 0.236 439 S C 1.742 176.283 174.600 -0.099 0.000 1.007 439 S CA 1.224 59.370 58.200 -0.089 0.000 0.965 439 S CB -0.204 62.929 63.200 -0.112 0.000 0.773 439 S HN 0.561 nan 8.310 nan 0.000 0.504 440 G N -0.263 108.452 108.800 -0.140 0.000 2.217 440 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.246 440 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.246 440 G C 0.806 175.639 174.900 -0.110 0.000 0.990 440 G CA 0.295 45.327 45.100 -0.114 0.000 0.627 440 G HN 0.660 nan 8.290 nan 0.000 0.522 441 V N -0.066 119.751 119.914 -0.162 0.000 2.427 441 V HA 0.087 4.200 4.120 -0.012 0.000 0.248 441 V C 1.111 177.213 176.094 0.014 0.000 1.051 441 V CA 2.369 64.588 62.300 -0.135 0.000 1.048 441 V CB -0.116 31.570 31.823 -0.229 0.000 0.666 441 V HN 0.704 nan 8.190 nan 0.000 0.456 442 H N -1.215 117.765 119.070 -0.150 0.000 3.108 442 H HA 0.441 4.989 4.556 -0.012 0.000 0.301 442 H C 0.811 176.069 175.328 -0.117 0.000 1.139 442 H CA -0.659 55.348 56.048 -0.069 0.000 1.552 442 H CB 0.689 30.418 29.762 -0.054 0.000 1.663 442 H HN -0.036 nan 8.280 nan 0.000 0.517 443 R N 3.564 123.829 120.500 -0.391 0.000 2.073 443 R HA 0.074 4.406 4.340 -0.012 0.000 0.234 443 R C -1.609 174.424 176.300 -0.446 0.000 1.134 443 R CA 0.635 56.488 56.100 -0.410 0.000 0.952 443 R CB -1.032 28.983 30.300 -0.475 0.000 0.850 443 R HN 0.467 nan 8.270 nan 0.000 0.433 444 P HA -0.032 nan 4.420 nan 0.000 0.264 444 P C -0.594 176.634 177.300 -0.120 0.000 1.193 444 P CA 0.457 63.346 63.100 -0.351 0.000 0.763 444 P CB 0.715 32.219 31.700 -0.327 0.000 0.810 445 H N 3.556 122.546 119.070 -0.134 0.000 2.357 445 H HA -0.084 4.465 4.556 -0.011 0.000 0.301 445 H C 1.178 176.497 175.328 -0.015 0.000 1.082 445 H CA 2.071 58.078 56.048 -0.067 0.000 1.342 445 H CB -0.200 29.521 29.762 -0.067 0.000 1.389 445 H HN 0.122 nan 8.280 nan 0.000 0.511 446 V N 0.108 119.936 119.914 -0.143 0.000 2.721 446 V HA 0.331 4.444 4.120 -0.012 0.000 0.236 446 V C 1.268 177.347 176.094 -0.025 0.000 1.116 446 V CA 0.438 62.638 62.300 -0.166 0.000 1.148 446 V CB -0.885 30.864 31.823 -0.123 0.000 0.886 446 V HN 0.563 nan 8.190 nan 0.000 0.490 447 A N 0.916 123.746 122.820 0.017 0.000 2.565 447 A HA 0.354 4.667 4.320 -0.012 0.000 0.237 447 A C 1.590 179.293 177.584 0.198 0.000 1.053 447 A CA 0.664 52.747 52.037 0.076 0.000 0.755 447 A CB 0.020 19.057 19.000 0.061 0.000 0.980 447 A HN 0.536 nan 8.150 nan 0.000 0.506 448 G N 1.219 110.118 108.800 0.165 0.000 2.650 448 G HA2 0.273 4.226 3.960 -0.012 0.000 0.214 448 G HA3 0.273 4.226 3.960 -0.012 0.000 0.214 448 G C 0.408 175.429 174.900 0.202 0.000 1.136 448 G CA 0.405 45.604 45.100 0.164 0.000 0.789 448 G HN 0.632 nan 8.290 nan 0.000 0.536 449 I N -1.006 119.716 120.570 0.254 0.000 2.647 449 I HA 0.288 4.451 4.170 -0.012 0.000 0.295 449 I C -1.117 175.157 176.117 0.261 0.000 1.078 449 I CA -0.977 60.456 61.300 0.221 0.000 1.048 449 I CB 2.782 40.803 38.000 0.035 0.000 1.239 449 I HN 0.041 nan 8.210 nan 0.000 0.421 450 H N 4.506 123.646 119.070 0.118 0.000 2.551 450 H HA 0.699 5.248 4.556 -0.012 0.000 0.321 450 H C -0.726 174.594 175.328 -0.013 0.000 1.028 450 H CA -0.500 55.573 56.048 0.041 0.000 1.215 450 H CB 1.445 31.219 29.762 0.020 0.000 1.414 450 H HN 0.815 nan 8.280 nan 0.000 0.480 451 G N 4.003 112.775 108.800 -0.048 0.000 2.576 451 G HA2 0.314 4.266 3.960 -0.012 0.000 0.290 451 G HA3 0.314 4.266 3.960 -0.012 0.000 0.290 451 G C -1.693 173.117 174.900 -0.150 0.000 1.442 451 G CA -0.987 43.874 45.100 -0.399 0.000 0.792 451 G HN 0.591 nan 8.290 nan 0.000 0.491 452 R N 0.166 120.548 120.500 -0.197 0.000 2.534 452 R HA 0.435 4.767 4.340 -0.012 0.000 0.301 452 R C 1.479 177.734 176.300 -0.075 0.000 0.961 452 R CA -0.112 55.959 56.100 -0.048 0.000 0.871 452 R CB 1.904 32.229 30.300 0.041 0.000 1.170 452 R HN 0.672 nan 8.270 nan 0.000 0.446 453 S N 1.431 117.101 115.700 -0.051 0.000 2.440 453 S HA -0.190 4.273 4.470 -0.012 0.000 0.238 453 S C 0.996 175.565 174.600 -0.052 0.000 1.010 453 S CA 1.526 59.688 58.200 -0.062 0.000 0.972 453 S CB -0.257 62.915 63.200 -0.047 0.000 0.774 453 S HN 0.775 nan 8.310 nan 0.000 0.501 454 N N 0.170 118.854 118.700 -0.026 0.000 2.238 454 N HA 0.256 4.989 4.740 -0.012 0.000 0.222 454 N C 0.242 175.756 175.510 0.006 0.000 1.133 454 N CA 0.287 53.330 53.050 -0.011 0.000 0.854 454 N CB 0.439 38.927 38.487 0.002 0.000 1.041 454 N HN 0.449 nan 8.380 nan 0.000 0.510 455 D N -0.818 119.582 120.400 -0.000 0.000 3.018 455 D HA 0.360 4.993 4.640 -0.012 0.000 0.198 455 D C 0.190 176.514 176.300 0.040 0.000 1.474 455 D CA 1.244 55.275 54.000 0.051 0.000 1.429 455 D CB 0.671 41.533 40.800 0.103 0.000 1.289 455 D HN 0.207 nan 8.370 nan 0.000 0.310 456 G N -0.432 108.323 108.800 -0.074 0.000 2.320 456 G HA2 0.531 4.484 3.960 -0.012 0.000 0.297 456 G HA3 0.531 4.484 3.960 -0.012 0.000 0.297 456 G C -1.683 172.915 174.900 -0.502 0.000 1.344 456 G CA -0.052 44.981 45.100 -0.112 0.000 0.851 456 G HN 0.519 nan 8.290 nan 0.000 0.567 457 A N -0.764 121.816 122.820 -0.400 0.000 2.304 457 A HA 0.762 5.075 4.320 -0.012 0.000 0.323 457 A C 0.062 177.332 177.584 -0.524 0.000 1.195 457 A CA -0.549 51.153 52.037 -0.557 0.000 0.826 457 A CB 0.718 19.540 19.000 -0.296 0.000 1.184 457 A HN 0.942 nan 8.150 nan 0.000 0.496 458 Y N 1.640 121.833 120.300 -0.178 0.000 2.479 458 Y HA 0.236 4.779 4.550 -0.011 0.000 0.283 458 Y C 1.208 177.123 175.900 0.025 0.000 1.109 458 Y CA 0.538 58.531 58.100 -0.178 0.000 1.239 458 Y CB 0.080 38.316 38.460 -0.373 0.000 1.108 458 Y HN 0.738 nan 8.280 nan 0.000 0.548 459 S N 0.175 115.988 115.700 0.188 0.000 2.567 459 S HA 0.712 5.175 4.470 -0.012 0.000 0.270 459 S C -1.478 173.249 174.600 0.212 0.000 1.152 459 S CA -0.962 57.393 58.200 0.259 0.000 0.835 459 S CB 1.810 65.249 63.200 0.398 0.000 1.115 459 S HN 0.265 nan 8.310 nan 0.000 0.459 460 L N -1.200 120.055 121.223 0.053 0.000 2.518 460 L HA 0.974 5.307 4.340 -0.012 0.000 0.257 460 L C -1.613 175.070 176.870 -0.311 0.000 0.980 460 L CA -0.915 53.836 54.840 -0.149 0.000 0.837 460 L CB 1.358 43.258 42.059 -0.266 0.000 1.410 460 L HN 0.564 nan 8.230 nan 0.000 0.410 461 V N 2.486 122.168 119.914 -0.387 0.000 2.459 461 V HA 0.519 4.632 4.120 -0.012 0.000 0.295 461 V C -0.144 175.866 176.094 -0.140 0.000 1.029 461 V CA -0.481 61.636 62.300 -0.306 0.000 0.874 461 V CB 1.680 33.289 31.823 -0.357 0.000 0.985 461 V HN 0.688 nan 8.190 nan 0.000 0.438 462 L N 4.303 125.423 121.223 -0.171 0.000 2.265 462 L HA 0.683 5.016 4.340 -0.012 0.000 0.289 462 L C 0.492 177.300 176.870 -0.103 0.000 1.033 462 L CA -0.228 54.516 54.840 -0.160 0.000 0.814 462 L CB 1.440 43.278 42.059 -0.368 0.000 1.203 462 L HN 0.807 nan 8.230 nan 0.000 0.423 463 A N 3.049 125.835 122.820 -0.056 0.000 2.676 463 A HA 0.601 4.914 4.320 -0.012 0.000 0.258 463 A C 0.572 178.137 177.584 -0.031 0.000 0.898 463 A CA 0.117 52.130 52.037 -0.041 0.000 1.087 463 A CB 0.157 19.141 19.000 -0.027 0.000 1.214 463 A HN 0.906 nan 8.150 nan 0.000 0.474 464 G N -0.440 108.337 108.800 -0.038 0.000 2.752 464 G HA2 0.465 4.418 3.960 -0.012 0.000 0.234 464 G HA3 0.465 4.418 3.960 -0.012 0.000 0.234 464 G C 1.047 175.939 174.900 -0.013 0.000 1.367 464 G CA 0.340 45.425 45.100 -0.026 0.000 0.879 464 G HN 2.673 nan 8.290 nan 0.000 0.563 465 G N -2.186 106.613 108.800 -0.002 0.000 2.721 465 G HA2 0.423 4.376 3.960 -0.012 0.000 0.686 465 G HA3 0.423 4.376 3.960 -0.012 0.000 0.686 465 G C 0.007 174.956 174.900 0.082 0.000 1.236 465 G CA 0.664 45.778 45.100 0.023 0.000 0.786 465 G HN 2.603 nan 8.290 nan 0.000 0.616 466 Y N -1.069 119.200 120.300 -0.052 0.000 2.696 466 Y HA -0.021 4.520 4.550 -0.015 0.000 0.063 466 Y C 1.752 177.636 175.900 -0.026 0.000 1.857 466 Y CA 2.624 60.698 58.100 -0.044 0.000 1.264 466 Y CB -0.896 37.522 38.460 -0.070 0.000 1.915 466 Y HN 2.044 nan 8.280 nan 0.000 0.285 467 E N 2.225 122.198 120.200 -0.378 0.000 2.268 467 E HA -0.182 4.161 4.350 -0.012 0.000 0.195 467 E C 1.289 177.787 176.600 -0.169 0.000 0.995 467 E CA 1.649 57.911 56.400 -0.230 0.000 0.836 467 E CB -0.089 29.471 29.700 -0.234 0.000 0.763 467 E HN 0.701 nan 8.360 nan 0.000 0.491 468 D N 0.800 121.047 120.400 -0.254 0.000 2.347 468 D HA 0.015 4.648 4.640 -0.012 0.000 0.215 468 D C -0.218 176.184 176.300 0.169 0.000 0.976 468 D CA 0.193 54.193 54.000 -0.000 0.000 0.884 468 D CB -0.101 40.762 40.800 0.105 0.000 0.915 468 D HN 0.343 nan 8.370 nan 0.000 0.526 469 D N 0.218 120.737 120.400 0.199 0.000 2.382 469 D HA 0.125 4.758 4.640 -0.012 0.000 0.245 469 D C 0.396 176.776 176.300 0.134 0.000 1.120 469 D CA -0.057 54.066 54.000 0.205 0.000 0.890 469 D CB 1.624 42.533 40.800 0.182 0.000 1.201 469 D HN -0.097 nan 8.370 nan 0.000 0.433 470 V N -0.871 119.140 119.914 0.163 0.000 2.769 470 V HA 0.634 4.747 4.120 -0.012 0.000 0.312 470 V C -0.747 175.345 176.094 -0.004 0.000 1.061 470 V CA -0.904 61.428 62.300 0.052 0.000 0.931 470 V CB 2.334 34.246 31.823 0.148 0.000 1.010 470 V HN 0.292 nan 8.190 nan 0.000 0.433 471 D N 1.135 121.389 120.400 -0.243 0.000 2.505 471 D HA 0.416 5.049 4.640 -0.012 0.000 0.250 471 D C -0.070 175.912 176.300 -0.531 0.000 1.164 471 D CA -0.309 53.547 54.000 -0.241 0.000 0.870 471 D CB 1.038 41.736 40.800 -0.170 0.000 1.160 471 D HN 0.737 nan 8.370 nan 0.000 0.549 472 H N 2.903 121.699 119.070 -0.458 0.000 2.486 472 H HA 0.317 4.865 4.556 -0.013 0.000 0.284 472 H C 1.430 176.166 175.328 -0.988 0.000 1.103 472 H CA 0.412 56.065 56.048 -0.660 0.000 1.089 472 H CB 0.968 30.009 29.762 -1.202 0.000 1.603 472 H HN 0.708 nan 8.280 nan 0.000 0.557 473 G N 2.069 110.172 108.800 -1.162 0.000 5.347 473 G HA2 -0.426 3.527 3.960 -0.012 0.000 0.299 473 G HA3 -0.426 3.527 3.960 -0.012 0.000 0.299 473 G C 1.269 176.038 174.900 -0.219 0.000 1.492 473 G CA 0.524 44.630 45.100 -1.656 0.000 0.991 473 G HN 0.396 nan 8.290 nan 0.000 0.749 474 N N 1.369 120.069 118.700 -0.001 0.000 2.512 474 N HA 0.293 5.026 4.740 -0.012 0.000 0.183 474 N C 0.543 176.316 175.510 0.439 0.000 1.073 474 N CA 1.547 54.787 53.050 0.317 0.000 0.911 474 N CB -0.136 38.531 38.487 0.299 0.000 0.964 474 N HN 0.704 nan 8.380 nan 0.000 0.447 475 F N -1.393 118.687 119.950 0.217 0.000 2.613 475 F HA 0.677 5.196 4.527 -0.014 0.000 0.314 475 F C -1.051 174.913 175.800 0.273 0.000 1.075 475 F CA -1.720 56.384 58.000 0.172 0.000 0.945 475 F CB 1.056 40.076 39.000 0.033 0.000 1.310 475 F HN -0.162 nan 8.300 nan 0.000 0.467 476 F N -0.916 119.170 119.950 0.227 0.000 2.693 476 F HA 0.776 5.295 4.527 -0.013 0.000 0.309 476 F C -0.999 174.945 175.800 0.239 0.000 1.129 476 F CA -0.852 57.215 58.000 0.112 0.000 0.948 476 F CB 1.226 40.204 39.000 -0.037 0.000 1.315 476 F HN 0.799 nan 8.300 nan 0.000 0.447 477 T N -0.563 114.253 114.554 0.438 0.000 2.943 477 T HA 0.723 5.066 4.350 -0.012 0.000 0.284 477 T C -1.652 173.360 174.700 0.521 0.000 1.015 477 T CA -0.660 61.681 62.100 0.402 0.000 1.042 477 T CB 2.084 71.180 68.868 0.382 0.000 1.055 477 T HN 1.027 nan 8.240 nan 0.000 0.500 478 Y N -0.414 120.049 120.300 0.272 0.000 2.519 478 Y HA 0.508 5.051 4.550 -0.011 0.000 0.336 478 Y C -1.130 174.878 175.900 0.180 0.000 1.089 478 Y CA -0.563 57.691 58.100 0.256 0.000 1.025 478 Y CB 2.126 40.769 38.460 0.305 0.000 1.318 478 Y HN 0.940 nan 8.280 nan 0.000 0.452 479 T N 4.136 118.435 114.554 -0.426 0.000 2.856 479 T HA 0.576 4.919 4.350 -0.012 0.000 0.283 479 T C 0.266 174.789 174.700 -0.296 0.000 1.008 479 T CA -0.163 61.738 62.100 -0.332 0.000 0.997 479 T CB 1.427 69.915 68.868 -0.633 0.000 0.992 479 T HN 0.948 nan 8.240 nan 0.000 0.454 480 G N 1.682 110.509 108.800 0.045 0.000 2.631 480 G HA2 0.480 4.433 3.960 -0.012 0.000 0.271 480 G HA3 0.480 4.433 3.960 -0.012 0.000 0.271 480 G C 0.090 174.990 174.900 0.000 0.000 1.302 480 G CA -0.389 44.801 45.100 0.149 0.000 1.002 480 G HN 0.861 nan 8.290 nan 0.000 0.519 481 S N -2.230 113.501 115.700 0.052 0.000 2.715 481 S HA 0.919 5.382 4.470 -0.012 0.000 0.307 481 S C 0.327 174.951 174.600 0.039 0.000 1.119 481 S CA 0.376 58.588 58.200 0.020 0.000 0.937 481 S CB 1.567 64.781 63.200 0.023 0.000 1.150 481 S HN 2.556 nan 8.310 nan 0.000 0.521 482 G N -0.381 108.429 108.800 0.016 0.000 2.500 482 G HA2 0.407 4.360 3.960 -0.012 0.000 0.209 482 G HA3 0.407 4.360 3.960 -0.012 0.000 0.209 482 G C 0.551 175.443 174.900 -0.012 0.000 1.283 482 G CA -0.086 45.021 45.100 0.011 0.000 0.960 482 G HN 2.387 nan 8.290 nan 0.000 0.528 497 C N 1.291 119.888 119.300 -1.173 0.000 3.295 497 C HA 0.762 5.215 4.460 -0.012 0.000 0.341 497 C C -1.315 173.374 174.990 -0.502 0.000 1.418 497 C CA -1.009 57.386 59.018 -1.037 0.000 1.240 497 C CB 0.343 27.833 27.740 -0.418 0.000 1.562 497 C HN 0.405 nan 8.230 nan 0.000 0.457 498 D N 1.774 122.090 120.400 -0.140 0.000 2.525 498 D HA 0.193 4.826 4.640 -0.012 0.000 0.235 498 D C 0.127 176.433 176.300 0.010 0.000 1.137 498 D CA 0.982 54.992 54.000 0.018 0.000 0.868 498 D CB 0.585 41.420 40.800 0.058 0.000 1.180 498 D HN 0.579 nan 8.370 nan 0.000 0.465 499 Q N 1.663 121.486 119.800 0.038 0.000 2.327 499 Q HA 0.196 4.529 4.340 -0.012 0.000 0.254 499 Q C 0.122 176.314 176.000 0.320 0.000 0.952 499 Q CA -0.242 55.650 55.803 0.148 0.000 0.884 499 Q CB 1.172 30.028 28.738 0.197 0.000 1.224 499 Q HN 0.082 nan 8.270 nan 0.000 0.422 500 K N 1.608 122.195 120.400 0.312 0.000 2.221 500 K HA 0.322 4.635 4.320 -0.012 0.000 0.243 500 K C -0.684 176.002 176.600 0.143 0.000 0.968 500 K CA -0.989 55.481 56.287 0.306 0.000 0.846 500 K CB 1.176 33.758 32.500 0.137 0.000 1.141 500 K HN 0.369 nan 8.250 nan 0.000 0.434 501 L N 2.568 123.769 121.223 -0.037 0.000 2.480 501 L HA 0.115 4.448 4.340 -0.012 0.000 0.243 501 L C -0.089 176.678 176.870 -0.171 0.000 1.315 501 L CA 0.386 55.004 54.840 -0.371 0.000 1.231 501 L CB -0.869 40.824 42.059 -0.609 0.000 1.444 501 L HN 0.705 nan 8.230 nan 0.000 0.409 502 T N -1.879 112.617 114.554 -0.098 0.000 2.888 502 T HA 0.609 4.952 4.350 -0.012 0.000 0.288 502 T C 0.561 175.226 174.700 -0.058 0.000 1.063 502 T CA -0.690 61.374 62.100 -0.060 0.000 1.010 502 T CB 1.769 70.626 68.868 -0.018 0.000 1.214 502 T HN 0.309 nan 8.240 nan 0.000 0.533 503 N N 0.576 119.249 118.700 -0.044 0.000 1.188 503 N HA -0.273 4.460 4.740 -0.012 0.000 0.128 503 N C 1.484 176.959 175.510 -0.058 0.000 0.759 503 N CA 2.559 55.589 53.050 -0.034 0.000 0.905 503 N CB -1.804 36.675 38.487 -0.013 0.000 1.156 503 N HN 1.071 nan 8.380 nan 0.000 0.553 504 T N -1.904 112.623 114.554 -0.045 0.000 3.023 504 T HA 0.052 4.395 4.350 -0.012 0.000 0.266 504 T C 1.362 175.992 174.700 -0.117 0.000 1.093 504 T CA 1.375 63.430 62.100 -0.074 0.000 1.129 504 T CB -0.181 68.670 68.868 -0.029 0.000 0.899 504 T HN 0.306 nan 8.240 nan 0.000 0.491 505 N N 1.703 120.358 118.700 -0.075 0.000 2.104 505 N HA -0.065 4.668 4.740 -0.012 0.000 0.190 505 N C 1.946 177.345 175.510 -0.186 0.000 1.024 505 N CA 1.290 54.300 53.050 -0.068 0.000 0.853 505 N CB -0.403 38.061 38.487 -0.039 0.000 1.008 505 N HN 0.499 nan 8.380 nan 0.000 0.424 506 R N 0.541 120.920 120.500 -0.201 0.000 2.066 506 R HA 0.042 4.375 4.340 -0.012 0.000 0.232 506 R C 2.098 178.269 176.300 -0.215 0.000 1.131 506 R CA 1.225 57.187 56.100 -0.230 0.000 0.955 506 R CB -0.260 29.944 30.300 -0.160 0.000 0.851 506 R HN 0.187 nan 8.270 nan 0.000 0.432 507 A N 1.119 123.827 122.820 -0.187 0.000 1.873 507 A HA -0.224 4.089 4.320 -0.012 0.000 0.218 507 A C 2.024 179.468 177.584 -0.233 0.000 1.193 507 A CA 1.571 53.486 52.037 -0.203 0.000 0.629 507 A CB -0.773 18.095 19.000 -0.220 0.000 0.826 507 A HN 0.373 nan 8.150 nan 0.000 0.447 508 L N -0.447 120.602 121.223 -0.289 0.000 2.056 508 L HA -0.012 4.321 4.340 -0.012 0.000 0.207 508 L C 2.724 179.434 176.870 -0.267 0.000 1.078 508 L CA 2.071 56.702 54.840 -0.349 0.000 0.749 508 L CB -0.853 40.808 42.059 -0.664 0.000 0.901 508 L HN 0.370 nan 8.230 nan 0.000 0.433 509 A N -0.669 121.966 122.820 -0.308 0.000 1.940 509 A HA -0.200 4.113 4.320 -0.012 0.000 0.219 509 A C 2.272 179.654 177.584 -0.336 0.000 1.176 509 A CA 1.988 53.650 52.037 -0.626 0.000 0.631 509 A CB -0.884 17.515 19.000 -1.001 0.000 0.814 509 A HN 0.497 nan 8.150 nan 0.000 0.446 510 L N -0.581 120.520 121.223 -0.205 0.000 2.201 510 L HA -0.172 4.161 4.340 -0.012 0.000 0.212 510 L C 2.040 178.889 176.870 -0.034 0.000 1.105 510 L CA 1.018 55.800 54.840 -0.095 0.000 0.775 510 L CB -0.521 41.487 42.059 -0.085 0.000 0.913 510 L HN 0.349 nan 8.230 nan 0.000 0.440 511 N N -0.683 117.994 118.700 -0.038 0.000 2.289 511 N HA -0.125 4.607 4.740 -0.012 0.000 0.184 511 N C 0.769 176.344 175.510 0.110 0.000 1.016 511 N CA 0.463 53.522 53.050 0.016 0.000 0.872 511 N CB -0.435 38.060 38.487 0.013 0.000 0.973 511 N HN 0.278 nan 8.380 nan 0.000 0.433 512 C N 0.769 120.155 119.300 0.143 0.000 2.653 512 C HA 0.102 4.555 4.460 -0.012 0.000 0.421 512 C C 0.665 175.823 174.990 0.281 0.000 1.334 512 C CA -0.834 58.346 59.018 0.269 0.000 1.885 512 C CB -1.408 26.573 27.740 0.402 0.000 2.645 512 C HN 0.357 nan 8.230 nan 0.000 0.601 513 F N 5.696 125.730 119.950 0.139 0.000 2.659 513 F HA 0.511 5.030 4.527 -0.012 0.000 0.360 513 F C 0.527 176.384 175.800 0.095 0.000 1.218 513 F CA 0.330 58.382 58.000 0.087 0.000 1.317 513 F CB -0.713 38.326 39.000 0.066 0.000 1.697 513 F HN 0.851 nan 8.300 nan 0.000 0.637 514 A N 3.135 125.932 122.820 -0.038 0.000 2.594 514 A HA 0.633 4.945 4.320 -0.012 0.000 0.296 514 A C -2.860 174.711 177.584 -0.022 0.000 1.061 514 A CA -1.410 50.599 52.037 -0.047 0.000 0.689 514 A CB 0.563 19.603 19.000 0.066 0.000 1.280 514 A HN 0.170 nan 8.150 nan 0.000 0.406 515 P HA 0.301 nan 4.420 nan 0.000 0.266 515 P C -0.098 177.237 177.300 0.058 0.000 1.195 515 P CA -0.039 63.051 63.100 -0.016 0.000 0.768 515 P CB 0.292 31.975 31.700 -0.028 0.000 0.838 516 I N 3.060 123.665 120.570 0.058 0.000 2.683 516 I HA 0.044 4.207 4.170 -0.012 0.000 0.286 516 I C 0.202 176.385 176.117 0.110 0.000 1.175 516 I CA 0.726 62.089 61.300 0.105 0.000 1.429 516 I CB -0.108 37.904 38.000 0.020 0.000 1.371 516 I HN 0.275 nan 8.210 nan 0.000 0.569 517 N N 6.132 124.943 118.700 0.184 0.000 2.519 517 N HA 0.166 4.899 4.740 -0.012 0.000 0.286 517 N C -0.696 174.937 175.510 0.205 0.000 1.079 517 N CA -0.626 52.508 53.050 0.141 0.000 0.878 517 N CB 1.183 39.724 38.487 0.090 0.000 1.375 517 N HN 0.636 nan 8.380 nan 0.000 0.514 518 D N 2.053 122.559 120.400 0.178 0.000 2.342 518 D HA 0.059 4.692 4.640 -0.012 0.000 0.221 518 D C 0.467 177.049 176.300 0.470 0.000 1.101 518 D CA 0.498 54.666 54.000 0.280 0.000 0.837 518 D CB 0.532 41.412 40.800 0.133 0.000 0.938 518 D HN 0.520 nan 8.370 nan 0.000 0.508 519 Q N 0.019 120.014 119.800 0.325 0.000 2.389 519 Q HA 0.020 4.353 4.340 -0.012 0.000 0.201 519 Q C 1.263 177.382 176.000 0.198 0.000 0.956 519 Q CA 0.722 56.660 55.803 0.224 0.000 0.871 519 Q CB 0.333 29.148 28.738 0.128 0.000 0.990 519 Q HN 0.371 nan 8.270 nan 0.000 0.554 520 E N 0.114 120.421 120.200 0.180 0.000 2.526 520 E HA 0.237 4.580 4.350 -0.012 0.000 0.208 520 E C 0.845 177.543 176.600 0.163 0.000 0.997 520 E CA 0.687 57.160 56.400 0.123 0.000 0.961 520 E CB 0.999 30.731 29.700 0.053 0.000 1.030 520 E HN 0.300 nan 8.360 nan 0.000 0.483 521 G N 1.374 110.328 108.800 0.257 0.000 2.642 521 G HA2 0.075 4.028 3.960 -0.012 0.000 0.231 521 G HA3 0.075 4.028 3.960 -0.012 0.000 0.231 521 G C -0.327 174.352 174.900 -0.369 0.000 1.338 521 G CA 0.186 45.250 45.100 -0.060 0.000 0.883 521 G HN 0.939 nan 8.290 nan 0.000 0.570 522 A N -0.900 121.434 122.820 -0.809 0.000 2.608 522 A HA 0.840 5.152 4.320 -0.012 0.000 0.292 522 A C -0.668 176.752 177.584 -0.273 0.000 1.066 522 A CA 0.838 52.623 52.037 -0.419 0.000 0.676 522 A CB 1.775 20.631 19.000 -0.240 0.000 1.277 522 A HN 1.561 nan 8.150 nan 0.000 0.413 523 E N 0.596 120.756 120.200 -0.068 0.000 2.256 523 E HA 0.652 4.995 4.350 -0.012 0.000 0.268 523 E C -0.683 175.974 176.600 0.095 0.000 0.877 523 E CA -0.726 55.691 56.400 0.030 0.000 0.757 523 E CB 1.949 31.650 29.700 0.002 0.000 1.183 523 E HN 1.195 nan 8.360 nan 0.000 0.418 524 A N 4.534 127.464 122.820 0.184 0.000 2.252 524 A HA 0.213 4.526 4.320 -0.012 0.000 0.309 524 A C 0.793 178.538 177.584 0.269 0.000 1.285 524 A CA -0.378 51.812 52.037 0.254 0.000 0.900 524 A CB 0.823 20.052 19.000 0.382 0.000 1.157 524 A HN 0.852 nan 8.150 nan 0.000 0.536 525 K N 1.861 122.385 120.400 0.207 0.000 2.057 525 K HA -0.104 4.209 4.320 -0.012 0.000 0.207 525 K C -0.141 176.594 176.600 0.225 0.000 1.049 525 K CA 1.711 58.113 56.287 0.193 0.000 0.931 525 K CB 0.140 32.712 32.500 0.121 0.000 0.714 525 K HN 0.750 nan 8.250 nan 0.000 0.440 526 D N 1.127 121.657 120.400 0.216 0.000 2.973 526 D HA -0.013 4.620 4.640 -0.012 0.000 0.263 526 D C 0.844 177.149 176.300 0.008 0.000 1.266 526 D CA -0.246 53.792 54.000 0.063 0.000 0.975 526 D CB -0.078 40.756 40.800 0.056 0.000 1.032 526 D HN 0.461 nan 8.370 nan 0.000 0.510 527 W N 1.039 122.379 121.300 0.067 0.000 2.350 527 W HA -0.138 4.517 4.660 -0.010 0.000 0.289 527 W C 1.116 177.619 176.519 -0.028 0.000 1.215 527 W CA 0.050 57.435 57.345 0.067 0.000 1.236 527 W CB -0.709 28.794 29.460 0.071 0.000 1.130 527 W HN 0.052 nan 8.180 nan 0.000 0.541 528 R N 0.895 120.841 120.500 -0.924 0.000 2.241 528 R HA -0.083 4.249 4.340 -0.012 0.000 0.224 528 R C 2.137 178.145 176.300 -0.487 0.000 1.101 528 R CA 1.568 57.197 56.100 -0.785 0.000 0.995 528 R CB -0.343 29.397 30.300 -0.933 0.000 0.870 528 R HN 0.081 nan 8.270 nan 0.000 0.463 529 S N 0.029 115.356 115.700 -0.621 0.000 2.603 529 S HA 0.061 4.524 4.470 -0.012 0.000 0.220 529 S C 0.941 175.084 174.600 -0.761 0.000 0.967 529 S CA 0.206 57.854 58.200 -0.919 0.000 0.920 529 S CB 0.495 62.658 63.200 -1.727 0.000 0.773 529 S HN 0.454 nan 8.310 nan 0.000 0.529 530 G N 1.339 109.974 108.800 -0.275 0.000 2.621 530 G HA2 0.312 4.265 3.960 -0.012 0.000 0.271 530 G HA3 0.312 4.265 3.960 -0.012 0.000 0.271 530 G C -0.376 174.508 174.900 -0.026 0.000 1.236 530 G CA -0.704 44.429 45.100 0.056 0.000 0.958 530 G HN 0.251 nan 8.290 nan 0.000 0.512 531 K N 1.336 121.721 120.400 -0.025 0.000 2.270 531 K HA 0.210 4.523 4.320 -0.012 0.000 0.276 531 K C -2.182 174.426 176.600 0.014 0.000 1.023 531 K CA -1.144 55.054 56.287 -0.149 0.000 0.955 531 K CB 1.112 33.402 32.500 -0.349 0.000 0.975 531 K HN 0.285 nan 8.250 nan 0.000 0.471 532 P HA 0.077 nan 4.420 nan 0.000 0.275 532 P C -0.775 176.678 177.300 0.255 0.000 1.227 532 P CA -0.320 62.885 63.100 0.175 0.000 0.781 532 P CB 0.890 32.694 31.700 0.174 0.000 0.906 533 V N 4.476 124.539 119.914 0.248 0.000 2.487 533 V HA 0.354 4.467 4.120 -0.012 0.000 0.298 533 V C 0.784 177.064 176.094 0.312 0.000 1.028 533 V CA -0.832 61.609 62.300 0.235 0.000 0.860 533 V CB 1.470 33.380 31.823 0.146 0.000 0.991 533 V HN 0.451 nan 8.190 nan 0.000 0.427 534 R N 2.775 123.468 120.500 0.322 0.000 2.347 534 R HA 0.521 4.854 4.340 -0.012 0.000 0.304 534 R C -0.918 175.604 176.300 0.369 0.000 1.072 534 R CA -0.248 56.124 56.100 0.452 0.000 0.980 534 R CB 1.230 31.767 30.300 0.395 0.000 0.986 534 R HN 0.520 nan 8.270 nan 0.000 0.448 535 V N 4.613 124.753 119.914 0.376 0.000 2.448 535 V HA 0.282 4.395 4.120 -0.012 0.000 0.295 535 V C -0.177 176.016 176.094 0.165 0.000 1.025 535 V CA -0.737 61.643 62.300 0.133 0.000 0.859 535 V CB 1.951 33.698 31.823 -0.126 0.000 0.988 535 V HN 0.439 nan 8.190 nan 0.000 0.431 536 V N 6.049 126.013 119.914 0.084 0.000 2.459 536 V HA 0.528 4.641 4.120 -0.012 0.000 0.295 536 V C 0.126 176.213 176.094 -0.011 0.000 1.029 536 V CA -0.765 61.613 62.300 0.128 0.000 0.874 536 V CB 1.929 33.820 31.823 0.114 0.000 0.985 536 V HN 0.776 nan 8.190 nan 0.000 0.438 537 R N 3.457 123.975 120.500 0.030 0.000 2.346 537 R HA 0.396 4.729 4.340 -0.012 0.000 0.311 537 R C -0.293 176.016 176.300 0.015 0.000 0.983 537 R CA -0.462 55.621 56.100 -0.028 0.000 0.880 537 R CB 1.322 31.618 30.300 -0.007 0.000 1.100 537 R HN 0.761 nan 8.270 nan 0.000 0.453 538 N N 1.798 120.487 118.700 -0.018 0.000 2.417 538 N HA 0.032 4.765 4.740 -0.012 0.000 0.300 538 N C 0.987 176.491 175.510 -0.009 0.000 1.102 538 N CA -0.226 52.824 53.050 -0.001 0.000 0.886 538 N CB 2.133 40.613 38.487 -0.011 0.000 1.203 538 N HN 0.295 nan 8.380 nan 0.000 0.496 539 V N 3.974 123.887 119.914 -0.001 0.000 2.439 539 V HA -0.217 3.896 4.120 -0.012 0.000 0.253 539 V C 2.024 178.111 176.094 -0.011 0.000 1.074 539 V CA 1.923 64.220 62.300 -0.005 0.000 1.076 539 V CB -0.414 31.408 31.823 -0.001 0.000 0.664 539 V HN 0.695 nan 8.190 nan 0.000 0.461 540 K N -0.130 120.265 120.400 -0.008 0.000 2.442 540 K HA -0.020 4.293 4.320 -0.012 0.000 0.198 540 K C 1.816 178.401 176.600 -0.024 0.000 1.042 540 K CA 0.929 57.210 56.287 -0.011 0.000 0.958 540 K CB -0.420 32.078 32.500 -0.004 0.000 0.766 540 K HN 0.628 nan 8.250 nan 0.000 0.474 541 G N 0.315 109.094 108.800 -0.036 0.000 2.920 541 G HA2 -0.057 3.896 3.960 -0.012 0.000 0.208 541 G HA3 -0.057 3.896 3.960 -0.012 0.000 0.208 541 G C 1.266 176.132 174.900 -0.056 0.000 1.159 541 G CA 0.315 45.384 45.100 -0.051 0.000 0.784 541 G HN 0.336 nan 8.290 nan 0.000 0.535 542 G N 1.119 109.892 108.800 -0.047 0.000 2.440 542 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.218 542 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.218 542 G C 1.611 176.476 174.900 -0.058 0.000 1.154 542 G CA 1.191 46.259 45.100 -0.054 0.000 0.767 542 G HN 0.516 nan 8.290 nan 0.000 0.552 543 K N 0.341 120.713 120.400 -0.046 0.000 2.074 543 K HA -0.115 4.198 4.320 -0.012 0.000 0.209 543 K C 1.612 178.178 176.600 -0.056 0.000 1.048 543 K CA 1.626 57.886 56.287 -0.045 0.000 0.926 543 K CB -0.221 32.257 32.500 -0.036 0.000 0.713 543 K HN 0.404 nan 8.250 nan 0.000 0.444 544 N N -0.395 118.269 118.700 -0.061 0.000 2.238 544 N HA 0.022 4.755 4.740 -0.012 0.000 0.222 544 N C -1.227 174.224 175.510 -0.099 0.000 1.133 544 N CA -0.356 52.652 53.050 -0.071 0.000 0.854 544 N CB 1.079 39.532 38.487 -0.056 0.000 1.041 544 N HN -0.058 nan 8.380 nan 0.000 0.510 545 S N 0.604 116.242 115.700 -0.103 0.000 2.720 545 S HA 0.117 4.580 4.470 -0.012 0.000 0.278 545 S C 0.529 175.032 174.600 -0.161 0.000 1.172 545 S CA -0.843 57.286 58.200 -0.118 0.000 1.019 545 S CB 0.737 63.880 63.200 -0.093 0.000 1.049 545 S HN 0.301 nan 8.310 nan 0.000 0.483 546 K N 3.056 123.293 120.400 -0.272 0.000 2.439 546 K HA -0.022 4.291 4.320 -0.012 0.000 0.197 546 K C 0.273 176.516 176.600 -0.596 0.000 1.041 546 K CA 1.149 57.175 56.287 -0.435 0.000 0.970 546 K CB -0.283 31.892 32.500 -0.541 0.000 0.773 546 K HN 0.667 nan 8.250 nan 0.000 0.479 547 Y N 1.429 121.560 120.300 -0.281 0.000 2.510 547 Y HA 0.297 4.839 4.550 -0.013 0.000 0.273 547 Y C 1.200 177.008 175.900 -0.152 0.000 1.119 547 Y CA -0.275 57.624 58.100 -0.334 0.000 1.286 547 Y CB 0.086 38.158 38.460 -0.646 0.000 1.061 547 Y HN 0.083 nan 8.280 nan 0.000 0.542 548 A N 3.083 125.888 122.820 -0.024 0.000 2.561 548 A HA 0.136 4.449 4.320 -0.012 0.000 0.234 548 A C -2.024 175.564 177.584 0.006 0.000 1.055 548 A CA -1.056 50.974 52.037 -0.012 0.000 0.756 548 A CB -0.568 18.408 19.000 -0.041 0.000 0.986 548 A HN 0.067 nan 8.150 nan 0.000 0.505 549 P HA 0.197 nan 4.420 nan 0.000 0.272 549 P C 0.514 177.817 177.300 0.004 0.000 1.223 549 P CA 0.400 63.517 63.100 0.030 0.000 0.784 549 P CB 1.001 32.720 31.700 0.033 0.000 0.923 550 A N 1.267 124.088 122.820 0.001 0.000 2.119 550 A HA -0.050 4.262 4.320 -0.012 0.000 0.217 550 A C 0.923 178.506 177.584 -0.000 0.000 1.153 550 A CA 1.015 53.050 52.037 -0.003 0.000 0.692 550 A CB -0.483 18.517 19.000 0.000 0.000 0.799 550 A HN 0.724 nan 8.150 nan 0.000 0.458 551 E N -2.408 117.788 120.200 -0.008 0.000 2.343 551 E HA 0.457 4.800 4.350 -0.012 0.000 0.278 551 E C 0.473 177.042 176.600 -0.051 0.000 0.910 551 E CA -0.258 56.129 56.400 -0.022 0.000 0.757 551 E CB 1.102 30.794 29.700 -0.012 0.000 1.218 551 E HN 0.766 nan 8.360 nan 0.000 0.435 552 G N 3.447 112.203 108.800 -0.074 0.000 2.583 552 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.292 552 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.292 552 G C -0.497 174.402 174.900 -0.002 0.000 1.203 552 G CA 0.273 45.317 45.100 -0.093 0.000 0.987 552 G HN 0.677 nan 8.290 nan 0.000 0.554 553 N N 0.250 118.985 118.700 0.058 0.000 2.264 553 N HA 0.586 5.319 4.740 -0.012 0.000 0.288 553 N C -0.756 174.899 175.510 0.241 0.000 1.094 553 N CA -0.614 52.535 53.050 0.164 0.000 0.817 553 N CB 2.482 41.108 38.487 0.232 0.000 1.604 553 N HN 0.780 nan 8.380 nan 0.000 0.473 554 R N 1.510 122.154 120.500 0.240 0.000 2.574 554 R HA 0.224 4.557 4.340 -0.012 0.000 0.288 554 R C -1.567 174.929 176.300 0.327 0.000 1.004 554 R CA -0.634 55.594 56.100 0.214 0.000 0.895 554 R CB 1.528 31.897 30.300 0.115 0.000 1.191 554 R HN 0.560 nan 8.270 nan 0.000 0.444 555 Y N 3.932 124.377 120.300 0.242 0.000 2.393 555 Y HA 0.182 4.725 4.550 -0.012 0.000 0.338 555 Y C -0.264 175.739 175.900 0.171 0.000 1.029 555 Y CA 0.035 58.293 58.100 0.263 0.000 1.239 555 Y CB 1.130 39.798 38.460 0.347 0.000 1.170 555 Y HN 0.678 nan 8.280 nan 0.000 0.515 556 D N 3.876 124.070 120.400 -0.344 0.000 2.398 556 D HA 0.312 4.944 4.640 -0.012 0.000 0.210 556 D C 0.816 176.922 176.300 -0.323 0.000 1.094 556 D CA 1.107 54.993 54.000 -0.189 0.000 0.839 556 D CB 0.534 41.456 40.800 0.204 0.000 0.963 556 D HN 0.898 nan 8.370 nan 0.000 0.506 557 G N 0.463 108.724 108.800 -0.899 0.000 2.422 557 G HA2 -0.130 3.823 3.960 -0.012 0.000 0.607 557 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.607 557 G C -1.070 173.895 174.900 0.109 0.000 1.270 557 G CA -0.951 43.888 45.100 -0.435 0.000 0.992 557 G HN -0.011 nan 8.290 nan 0.000 0.499 558 I N 0.827 121.484 120.570 0.146 0.000 2.396 558 I HA 0.565 4.727 4.170 -0.012 0.000 0.292 558 I C 0.071 176.292 176.117 0.175 0.000 0.999 558 I CA -0.390 61.062 61.300 0.252 0.000 1.310 558 I CB 0.512 38.618 38.000 0.177 0.000 1.404 558 I HN 0.517 nan 8.210 nan 0.000 0.496 559 Y N 4.384 124.793 120.300 0.182 0.000 2.602 559 Y HA 0.526 5.069 4.550 -0.012 0.000 0.342 559 Y C -0.069 175.929 175.900 0.163 0.000 1.029 559 Y CA -0.996 57.211 58.100 0.179 0.000 1.080 559 Y CB 2.146 40.717 38.460 0.185 0.000 1.284 559 Y HN 0.356 nan 8.280 nan 0.000 0.485 560 K N 0.329 120.929 120.400 0.333 0.000 2.426 560 K HA 0.582 4.894 4.320 -0.012 0.000 0.251 560 K C -1.644 175.090 176.600 0.223 0.000 0.941 560 K CA -0.722 55.746 56.287 0.302 0.000 0.808 560 K CB 2.191 34.972 32.500 0.468 0.000 1.265 560 K HN 0.332 nan 8.250 nan 0.000 0.432 561 V N 3.950 123.986 119.914 0.203 0.000 2.427 561 V HA 0.051 4.163 4.120 -0.012 0.000 0.268 561 V C 0.944 177.184 176.094 0.244 0.000 1.046 561 V CA -0.190 62.224 62.300 0.189 0.000 0.970 561 V CB 0.998 32.950 31.823 0.215 0.000 1.001 561 V HN 0.636 nan 8.190 nan 0.000 0.476 562 V N 4.698 124.696 119.914 0.141 0.000 2.379 562 V HA 0.055 4.168 4.120 -0.012 0.000 0.243 562 V C 0.749 176.957 176.094 0.191 0.000 1.035 562 V CA 1.518 63.871 62.300 0.087 0.000 1.035 562 V CB -0.391 31.299 31.823 -0.222 0.000 0.673 562 V HN 1.025 nan 8.190 nan 0.000 0.457 563 K N -0.034 120.522 120.400 0.261 0.000 2.579 563 K HA 0.519 4.832 4.320 -0.012 0.000 0.284 563 K C -1.661 175.239 176.600 0.499 0.000 0.990 563 K CA -0.841 55.627 56.287 0.303 0.000 0.880 563 K CB 2.069 34.673 32.500 0.172 0.000 1.488 563 K HN 0.163 nan 8.250 nan 0.000 0.425 564 Y N -2.182 118.321 120.300 0.339 0.000 2.597 564 Y HA 0.829 5.372 4.550 -0.011 0.000 0.340 564 Y C -1.898 174.253 175.900 0.419 0.000 1.097 564 Y CA -1.143 57.036 58.100 0.132 0.000 1.037 564 Y CB 1.496 39.767 38.460 -0.315 0.000 1.305 564 Y HN 0.977 nan 8.280 nan 0.000 0.463 565 W N 0.633 122.036 121.300 0.172 0.000 3.464 565 W HA 0.797 5.447 4.660 -0.017 0.000 0.292 565 W C -3.650 172.775 176.519 -0.157 0.000 1.262 565 W CA -2.077 55.308 57.345 0.067 0.000 1.202 565 W CB 1.024 30.450 29.460 -0.058 0.000 1.334 565 W HN 0.487 nan 8.180 nan 0.000 0.561 566 P HA 0.443 nan 4.420 nan 0.000 0.290 566 P C -1.193 175.943 177.300 -0.272 0.000 1.275 566 P CA -0.118 62.469 63.100 -0.856 0.000 0.841 566 P CB 2.389 33.319 31.700 -1.285 0.000 1.042 567 E N -0.854 119.192 120.200 -0.256 0.000 2.430 567 E HA 0.393 4.736 4.350 -0.012 0.000 0.279 567 E C -1.244 175.319 176.600 -0.062 0.000 1.003 567 E CA -1.220 55.153 56.400 -0.046 0.000 0.801 567 E CB 0.955 30.743 29.700 0.147 0.000 1.313 567 E HN -0.003 nan 8.360 nan 0.000 0.459 568 K N 0.794 121.189 120.400 -0.008 0.000 2.416 568 K HA 0.350 4.663 4.320 -0.012 0.000 0.283 568 K C 0.035 176.670 176.600 0.059 0.000 1.037 568 K CA 0.572 56.861 56.287 0.004 0.000 0.995 568 K CB 0.177 32.673 32.500 -0.007 0.000 0.938 568 K HN 0.597 nan 8.250 nan 0.000 0.475 569 G N 2.102 110.955 108.800 0.087 0.000 2.557 569 G HA2 0.193 4.146 3.960 -0.012 0.000 0.292 569 G HA3 0.193 4.146 3.960 -0.012 0.000 0.292 569 G C 0.912 175.911 174.900 0.166 0.000 1.237 569 G CA -0.148 45.082 45.100 0.216 0.000 0.978 569 G HN 0.835 nan 8.290 nan 0.000 0.498 570 K N -1.144 119.372 120.400 0.193 0.000 2.113 570 K HA -0.181 4.132 4.320 -0.012 0.000 0.208 570 K C 2.243 178.869 176.600 0.043 0.000 1.047 570 K CA 2.204 58.516 56.287 0.043 0.000 0.928 570 K CB -0.485 31.979 32.500 -0.060 0.000 0.716 570 K HN 0.413 nan 8.250 nan 0.000 0.446 571 S N -0.097 115.665 115.700 0.103 0.000 2.442 571 S HA 0.032 4.495 4.470 -0.012 0.000 0.236 571 S C 1.691 176.247 174.600 -0.073 0.000 1.007 571 S CA 0.939 59.193 58.200 0.089 0.000 0.965 571 S CB -0.455 62.899 63.200 0.257 0.000 0.773 571 S HN 0.752 nan 8.310 nan 0.000 0.504 572 G N -0.246 108.502 108.800 -0.087 0.000 2.213 572 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.236 572 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.236 572 G C -0.064 174.657 174.900 -0.299 0.000 0.991 572 G CA 0.082 45.043 45.100 -0.232 0.000 0.629 572 G HN 0.488 nan 8.290 nan 0.000 0.517 573 F N 0.784 120.736 119.950 0.004 0.000 2.380 573 F HA 0.707 5.232 4.527 -0.004 0.000 0.321 573 F C 1.193 176.968 175.800 -0.041 0.000 1.103 573 F CA -1.042 56.949 58.000 -0.014 0.000 1.067 573 F CB 0.762 39.758 39.000 -0.007 0.000 1.265 573 F HN -0.046 nan 8.300 nan 0.000 0.517 574 L N 2.657 123.966 121.223 0.143 0.000 2.416 574 L HA 0.397 4.730 4.340 -0.012 0.000 0.272 574 L C -0.257 176.549 176.870 -0.106 0.000 1.161 574 L CA -0.553 54.260 54.840 -0.045 0.000 0.845 574 L CB 0.519 42.501 42.059 -0.128 0.000 1.119 574 L HN 0.435 nan 8.230 nan 0.000 0.464 575 V N -0.454 119.336 119.914 -0.207 0.000 2.864 575 V HA 0.506 4.619 4.120 -0.012 0.000 0.314 575 V C -1.027 174.816 176.094 -0.418 0.000 1.073 575 V CA -1.019 61.133 62.300 -0.246 0.000 0.956 575 V CB 1.651 33.309 31.823 -0.275 0.000 1.023 575 V HN 0.654 nan 8.190 nan 0.000 0.435 576 W N 2.857 124.045 121.300 -0.187 0.000 2.316 576 W HA 0.710 5.369 4.660 -0.001 0.000 0.311 576 W C 0.509 176.760 176.519 -0.447 0.000 1.217 576 W CA -0.298 56.875 57.345 -0.286 0.000 1.199 576 W CB 1.171 30.549 29.460 -0.137 0.000 1.202 576 W HN 0.463 nan 8.180 nan 0.000 0.528 577 R N 2.858 122.994 120.500 -0.606 0.000 2.778 577 R HA 0.530 4.863 4.340 -0.012 0.000 0.277 577 R C -1.553 174.108 176.300 -1.065 0.000 0.977 577 R CA -1.542 54.049 56.100 -0.848 0.000 0.950 577 R CB 1.562 30.969 30.300 -1.489 0.000 1.165 577 R HN 0.510 nan 8.270 nan 0.000 0.474 578 Y N 0.638 120.754 120.300 -0.307 0.000 2.457 578 Y HA 0.415 4.959 4.550 -0.009 0.000 0.343 578 Y C -0.346 175.616 175.900 0.103 0.000 0.994 578 Y CA -1.133 56.968 58.100 0.002 0.000 1.031 578 Y CB 2.101 40.627 38.460 0.109 0.000 1.246 578 Y HN 0.351 nan 8.280 nan 0.000 0.449 579 L N 4.449 125.899 121.223 0.377 0.000 2.287 579 L HA 0.702 5.035 4.340 -0.012 0.000 0.287 579 L C -1.828 175.068 176.870 0.043 0.000 1.022 579 L CA -0.479 54.511 54.840 0.250 0.000 0.814 579 L CB 0.624 42.867 42.059 0.306 0.000 1.217 579 L HN 0.542 nan 8.230 nan 0.000 0.420 580 L N 5.496 126.582 121.223 -0.229 0.000 2.334 580 L HA 0.671 5.004 4.340 -0.012 0.000 0.273 580 L C -0.055 176.685 176.870 -0.217 0.000 1.013 580 L CA -0.309 54.337 54.840 -0.323 0.000 0.816 580 L CB 1.858 43.505 42.059 -0.687 0.000 1.278 580 L HN 0.570 nan 8.230 nan 0.000 0.431 581 R N 1.048 121.487 120.500 -0.102 0.000 2.686 581 R HA 0.513 4.846 4.340 -0.012 0.000 0.286 581 R C -0.729 175.608 176.300 0.061 0.000 0.969 581 R CA -1.093 54.953 56.100 -0.091 0.000 0.898 581 R CB 2.308 32.181 30.300 -0.712 0.000 1.183 581 R HN 0.512 nan 8.270 nan 0.000 0.456 582 R N 1.082 121.525 120.500 -0.096 0.000 2.590 582 R HA -0.011 4.322 4.340 -0.012 0.000 0.274 582 R C -0.832 175.445 176.300 -0.039 0.000 1.061 582 R CA 0.506 56.287 56.100 -0.532 0.000 1.081 582 R CB 0.442 30.355 30.300 -0.646 0.000 0.984 582 R HN 0.474 nan 8.270 nan 0.000 0.448 583 D N 2.521 122.889 120.400 -0.053 0.000 2.527 583 D HA 0.156 4.789 4.640 -0.012 0.000 0.242 583 D C -1.962 174.328 176.300 -0.018 0.000 1.285 583 D CA -0.374 53.660 54.000 0.056 0.000 0.886 583 D CB 0.458 41.339 40.800 0.135 0.000 1.402 583 D HN 0.386 nan 8.370 nan 0.000 0.528 584 D N 1.702 122.071 120.400 -0.052 0.000 2.936 584 D HA 0.169 4.802 4.640 -0.012 0.000 0.238 584 D C 0.350 176.623 176.300 -0.045 0.000 1.248 584 D CA -0.349 53.622 54.000 -0.047 0.000 0.903 584 D CB 1.940 42.690 40.800 -0.083 0.000 1.544 584 D HN 0.039 nan 8.370 nan 0.000 0.543 585 D N 1.628 122.012 120.400 -0.026 0.000 2.218 585 D HA -0.096 4.537 4.640 -0.012 0.000 0.204 585 D C -0.046 176.232 176.300 -0.036 0.000 0.976 585 D CA 1.032 55.016 54.000 -0.027 0.000 0.853 585 D CB 0.426 41.216 40.800 -0.015 0.000 0.939 585 D HN 0.519 nan 8.370 nan 0.000 0.481 586 E N 2.087 122.263 120.200 -0.040 0.000 2.259 586 E HA 0.166 4.509 4.350 -0.012 0.000 0.281 586 E C -2.133 174.399 176.600 -0.112 0.000 1.037 586 E CA -1.692 54.672 56.400 -0.060 0.000 0.854 586 E CB 0.931 30.607 29.700 -0.041 0.000 1.051 586 E HN 0.123 nan 8.360 nan 0.000 0.409 587 P HA -0.020 nan 4.420 nan 0.000 0.270 587 P C 0.110 177.219 177.300 -0.319 0.000 1.223 587 P CA -0.296 62.696 63.100 -0.180 0.000 0.785 587 P CB 0.496 32.110 31.700 -0.144 0.000 0.923 588 G N 1.815 110.319 108.800 -0.493 0.000 2.432 588 G HA2 0.134 4.087 3.960 -0.012 0.000 0.239 588 G HA3 0.134 4.087 3.960 -0.012 0.000 0.239 588 G C -1.314 173.006 174.900 -0.966 0.000 1.291 588 G CA -0.885 43.602 45.100 -1.022 0.000 0.863 588 G HN 0.389 nan 8.290 nan 0.000 0.560 589 P HA -0.087 nan 4.420 nan 0.000 0.226 589 P C 1.142 178.309 177.300 -0.222 0.000 1.153 589 P CA 1.138 64.008 63.100 -0.382 0.000 0.777 589 P CB 0.029 31.621 31.700 -0.179 0.000 0.794 590 W N 1.097 122.445 121.300 0.079 0.000 2.905 590 W HA 0.131 4.785 4.660 -0.010 0.000 0.251 590 W C 0.537 177.103 176.519 0.079 0.000 1.305 590 W CA 0.368 57.769 57.345 0.094 0.000 1.465 590 W CB -1.982 27.587 29.460 0.182 0.000 1.122 590 W HN -0.167 nan 8.180 nan 0.000 0.659 591 T N -1.123 113.319 114.554 -0.188 0.000 2.899 591 T HA 0.124 4.467 4.350 -0.012 0.000 0.295 591 T C 1.289 175.982 174.700 -0.012 0.000 1.033 591 T CA -0.530 61.550 62.100 -0.033 0.000 1.084 591 T CB 1.810 70.603 68.868 -0.125 0.000 0.979 591 T HN 0.039 nan 8.240 nan 0.000 0.532 592 K N 0.979 121.395 120.400 0.027 0.000 2.059 592 K HA -0.238 4.075 4.320 -0.012 0.000 0.212 592 K C 2.016 178.607 176.600 -0.014 0.000 1.050 592 K CA 2.275 58.571 56.287 0.015 0.000 0.927 592 K CB -0.481 32.034 32.500 0.025 0.000 0.714 592 K HN 0.937 nan 8.250 nan 0.000 0.447 593 E N -1.026 119.157 120.200 -0.028 0.000 2.110 593 E HA -0.135 4.208 4.350 -0.012 0.000 0.193 593 E C 1.879 178.438 176.600 -0.067 0.000 0.988 593 E CA 1.245 57.620 56.400 -0.042 0.000 0.804 593 E CB -0.251 29.424 29.700 -0.042 0.000 0.745 593 E HN 0.491 nan 8.360 nan 0.000 0.458 594 G N 0.791 109.526 108.800 -0.109 0.000 2.408 594 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.217 594 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.217 594 G C 1.483 176.329 174.900 -0.091 0.000 1.150 594 G CA 0.634 45.650 45.100 -0.140 0.000 0.776 594 G HN 0.156 nan 8.290 nan 0.000 0.542 595 K N 0.265 120.630 120.400 -0.060 0.000 2.057 595 K HA -0.050 4.263 4.320 -0.012 0.000 0.206 595 K C 2.142 178.726 176.600 -0.025 0.000 1.050 595 K CA 1.184 57.454 56.287 -0.028 0.000 0.935 595 K CB -0.094 32.405 32.500 -0.002 0.000 0.715 595 K HN 0.089 nan 8.250 nan 0.000 0.439 596 D N 0.625 121.010 120.400 -0.025 0.000 2.116 596 D HA -0.166 4.466 4.640 -0.012 0.000 0.193 596 D C 1.934 178.219 176.300 -0.026 0.000 0.998 596 D CA 1.253 55.241 54.000 -0.021 0.000 0.836 596 D CB -0.080 40.709 40.800 -0.018 0.000 0.951 596 D HN 0.149 nan 8.370 nan 0.000 0.449 597 R N -0.021 120.458 120.500 -0.036 0.000 2.081 597 R HA -0.023 4.310 4.340 -0.012 0.000 0.235 597 R C 2.594 178.873 176.300 -0.035 0.000 1.131 597 R CA 0.583 56.661 56.100 -0.036 0.000 0.960 597 R CB -0.316 29.957 30.300 -0.045 0.000 0.856 597 R HN 0.252 nan 8.270 nan 0.000 0.436 598 I N 0.494 121.039 120.570 -0.041 0.000 2.226 598 I HA -0.330 3.833 4.170 -0.012 0.000 0.245 598 I C 2.732 178.830 176.117 -0.033 0.000 1.100 598 I CA 1.322 62.597 61.300 -0.042 0.000 1.374 598 I CB -0.176 37.798 38.000 -0.044 0.000 1.057 598 I HN 0.002 nan 8.210 nan 0.000 0.413 599 K N 0.491 120.877 120.400 -0.024 0.000 2.025 599 K HA -0.190 4.122 4.320 -0.012 0.000 0.207 599 K C 2.468 179.058 176.600 -0.016 0.000 1.049 599 K CA 1.756 58.032 56.287 -0.017 0.000 0.933 599 K CB -0.358 32.135 32.500 -0.012 0.000 0.714 599 K HN 0.313 nan 8.250 nan 0.000 0.438 600 K N 0.417 120.806 120.400 -0.017 0.000 2.063 600 K HA 0.046 4.359 4.320 -0.012 0.000 0.208 600 K C 2.142 178.733 176.600 -0.016 0.000 1.048 600 K CA 1.822 58.101 56.287 -0.014 0.000 0.928 600 K CB -0.636 31.855 32.500 -0.014 0.000 0.713 600 K HN 0.537 nan 8.250 nan 0.000 0.442 601 L N -0.512 120.699 121.223 -0.021 0.000 2.558 601 L HA 0.271 4.604 4.340 -0.012 0.000 0.225 601 L C 1.494 178.348 176.870 -0.026 0.000 1.128 601 L CA 0.567 55.394 54.840 -0.022 0.000 0.868 601 L CB -0.312 41.731 42.059 -0.026 0.000 1.006 601 L HN 0.649 nan 8.230 nan 0.000 0.454 602 G N 1.509 110.293 108.800 -0.026 0.000 2.295 602 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.287 602 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.287 602 G C 0.135 175.012 174.900 -0.040 0.000 1.055 602 G CA -0.141 44.943 45.100 -0.026 0.000 0.922 602 G HN 0.249 nan 8.290 nan 0.000 0.503 603 L N 0.179 121.370 121.223 -0.054 0.000 2.410 603 L HA 0.595 4.928 4.340 -0.012 0.000 0.273 603 L C 0.858 177.678 176.870 -0.082 0.000 1.152 603 L CA 0.390 55.179 54.840 -0.086 0.000 0.855 603 L CB 1.294 43.291 42.059 -0.102 0.000 1.129 603 L HN 0.310 nan 8.230 nan 0.000 0.463 604 T N 3.053 117.545 114.554 -0.103 0.000 2.883 604 T HA 0.367 4.710 4.350 -0.012 0.000 0.301 604 T C -0.416 174.191 174.700 -0.155 0.000 1.158 604 T CA -0.866 61.180 62.100 -0.090 0.000 1.007 604 T CB 1.451 70.297 68.868 -0.035 0.000 1.186 604 T HN 0.455 nan 8.240 nan 0.000 0.499 605 M N 3.472 122.972 119.600 -0.167 0.000 2.409 605 M HA 0.110 4.583 4.480 -0.012 0.000 0.376 605 M C -0.216 175.870 176.300 -0.356 0.000 1.631 605 M CA 0.880 55.988 55.300 -0.320 0.000 0.987 605 M CB -0.330 32.029 32.600 -0.400 0.000 2.090 605 M HN 0.507 nan 8.290 nan 0.000 0.474 606 Q N 4.686 124.270 119.800 -0.361 0.000 2.296 606 Q HA 0.309 4.642 4.340 -0.012 0.000 0.257 606 Q C -1.534 174.346 176.000 -0.202 0.000 0.942 606 Q CA -0.171 55.516 55.803 -0.192 0.000 0.939 606 Q CB 0.811 29.471 28.738 -0.130 0.000 1.198 606 Q HN 0.620 nan 8.270 nan 0.000 0.429 607 Y N 2.726 123.059 120.300 0.055 0.000 2.387 607 Y HA 0.351 4.894 4.550 -0.012 0.000 0.336 607 Y C -1.836 174.158 175.900 0.156 0.000 1.067 607 Y CA -2.585 55.571 58.100 0.094 0.000 1.114 607 Y CB 0.825 39.362 38.460 0.129 0.000 1.208 607 Y HN 0.537 nan 8.280 nan 0.000 0.458 608 P HA -0.034 nan 4.420 nan 0.000 0.270 608 P C -0.463 176.995 177.300 0.265 0.000 1.223 608 P CA -0.352 62.918 63.100 0.283 0.000 0.785 608 P CB 0.672 32.531 31.700 0.264 0.000 0.923 609 E N 0.494 120.804 120.200 0.184 0.000 2.585 609 E HA 0.081 4.424 4.350 -0.012 0.000 0.252 609 E C 1.114 177.805 176.600 0.153 0.000 0.981 609 E CA 1.179 57.665 56.400 0.144 0.000 0.943 609 E CB -0.613 29.148 29.700 0.101 0.000 0.923 609 E HN 0.796 nan 8.360 nan 0.000 0.486 610 G N 3.906 112.788 108.800 0.137 0.000 2.176 610 G HA2 -0.378 3.575 3.960 -0.012 0.000 0.253 610 G HA3 -0.378 3.575 3.960 -0.012 0.000 0.253 610 G C 0.450 175.430 174.900 0.133 0.000 0.979 610 G CA 0.453 45.618 45.100 0.108 0.000 0.641 610 G HN 0.734 nan 8.290 nan 0.000 0.530 611 Y N 0.899 121.255 120.300 0.092 0.000 2.200 611 Y HA 0.153 4.696 4.550 -0.012 0.000 0.290 611 Y C 2.718 178.645 175.900 0.046 0.000 1.137 611 Y CA 2.184 60.353 58.100 0.115 0.000 1.163 611 Y CB -0.156 38.466 38.460 0.269 0.000 0.988 611 Y HN 0.307 nan 8.280 nan 0.000 0.518 612 L N 0.124 121.304 121.223 -0.071 0.000 2.005 612 L HA -0.139 4.194 4.340 -0.012 0.000 0.207 612 L C 0.726 177.478 176.870 -0.197 0.000 1.072 612 L CA 0.930 55.638 54.840 -0.221 0.000 0.744 612 L CB -0.631 41.293 42.059 -0.225 0.000 0.895 612 L HN 0.135 nan 8.230 nan 0.000 0.433 613 E N 0.446 120.576 120.200 -0.117 0.000 2.392 613 E HA 0.425 4.768 4.350 -0.012 0.000 0.264 613 E C -0.300 176.286 176.600 -0.025 0.000 1.024 613 E CA -0.055 56.313 56.400 -0.054 0.000 0.903 613 E CB 0.963 30.644 29.700 -0.031 0.000 0.963 613 E HN 0.309 nan 8.360 nan 0.000 0.432 614 A N 0.000 122.840 122.820 0.034 0.000 2.254 614 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 614 A CA 0.000 52.070 52.037 0.055 0.000 0.836 614 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 614 A HN 0.000 nan 8.150 nan 0.000 0.486