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 3clz_1_B DATA FIRST_RESID 415 DATA SEQUENCE SNHYGPIPGI PVGTMWRFRV QVSESGVHRP HVAGIHGRSN DGAYSLVLAG DATA SEQUENCE GYEDDVDHGN FFTYTGSGGR DLSGNKRTAE QSCDQKLTNT NRALALNCFA DATA SEQUENCE PINDQEGAEA KDWRSGKPVR VVRNVKGGKN SKYAPAEGNR YDGIYKVVKY DATA SEQUENCE WPEKGKSGFL VWRYLLRRDD DEPGPWTKEG KDRIKKLGLT MQYPEGYLEA DATA SEQUENCE LANAHHHHHH 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 415 S HA 0.000 nan 4.470 nan 0.000 0.327 415 S C 0.000 174.355 174.600 -0.409 0.000 1.055 415 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 415 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 416 N N 1.483 119.889 118.700 -0.490 0.000 2.538 416 N HA 0.245 4.985 4.740 -0.000 0.000 0.291 416 N C -0.469 174.612 175.510 -0.716 0.000 1.323 416 N CA -0.297 52.150 53.050 -1.005 0.000 0.934 416 N CB -0.857 37.350 38.487 -0.466 0.000 1.255 416 N HN 0.542 nan 8.380 nan 0.000 0.509 417 H N 0.536 119.262 119.070 -0.573 0.000 2.803 417 H HA 0.204 4.760 4.556 -0.000 0.000 0.330 417 H C -1.006 174.215 175.328 -0.178 0.000 1.057 417 H CA 0.236 56.131 56.048 -0.254 0.000 1.458 417 H CB 0.273 29.954 29.762 -0.135 0.000 1.470 417 H HN 0.117 nan 8.280 nan 0.000 0.560 418 Y N 3.376 123.316 120.300 -0.600 0.000 2.387 418 Y HA 0.455 5.005 4.550 -0.000 0.000 0.330 418 Y C 1.092 176.663 175.900 -0.549 0.000 1.133 418 Y CA 0.478 58.382 58.100 -0.328 0.000 1.152 418 Y CB 1.741 40.134 38.460 -0.113 0.000 1.215 418 Y HN 1.112 nan 8.280 nan 0.000 0.466 419 G N 2.507 111.322 108.800 0.025 0.000 2.760 419 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.246 419 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.246 419 G C -3.060 171.941 174.900 0.169 0.000 1.359 419 G CA -1.441 43.709 45.100 0.085 0.000 0.861 419 G HN 0.473 nan 8.290 nan 0.000 0.541 420 P HA 0.430 nan 4.420 nan 0.000 0.272 420 P C 0.162 177.607 177.300 0.241 0.000 1.240 420 P CA -0.394 62.846 63.100 0.233 0.000 0.791 420 P CB 0.409 32.255 31.700 0.243 0.000 0.978 421 I N 2.267 122.892 120.570 0.090 0.000 2.312 421 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 421 I C -2.050 174.079 176.117 0.020 0.000 1.031 421 I CA -2.851 58.466 61.300 0.028 0.000 1.293 421 I CB 0.072 38.052 38.000 -0.034 0.000 1.403 421 I HN 0.129 nan 8.210 nan 0.000 0.484 422 P HA 0.032 nan 4.420 nan 0.000 0.259 422 P C 0.956 178.265 177.300 0.014 0.000 1.163 422 P CA 0.835 63.941 63.100 0.011 0.000 0.760 422 P CB 0.396 32.085 31.700 -0.019 0.000 0.762 423 G N 2.634 111.453 108.800 0.031 0.000 2.159 423 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 423 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 423 G C 0.105 175.031 174.900 0.043 0.000 0.977 423 G CA -0.229 44.889 45.100 0.031 0.000 0.652 423 G HN 0.527 nan 8.290 nan 0.000 0.531 424 I N 2.919 123.523 120.570 0.056 0.000 2.428 424 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 424 I C -1.851 174.347 176.117 0.135 0.000 1.040 424 I CA -2.197 59.148 61.300 0.075 0.000 1.171 424 I CB 1.787 39.833 38.000 0.076 0.000 1.312 424 I HN -0.072 nan 8.210 nan 0.000 0.470 425 P HA 0.141 nan 4.420 nan 0.000 0.276 425 P C -0.086 177.388 177.300 0.290 0.000 1.244 425 P CA -0.275 62.931 63.100 0.177 0.000 0.801 425 P CB 1.055 32.801 31.700 0.077 0.000 1.006 426 V N 1.406 121.457 119.914 0.228 0.000 2.644 426 V HA 0.225 4.344 4.120 -0.000 0.000 0.305 426 V C 1.769 177.875 176.094 0.019 0.000 1.053 426 V CA 2.210 64.535 62.300 0.043 0.000 1.186 426 V CB -0.501 31.255 31.823 -0.111 0.000 0.895 426 V HN 1.116 nan 8.190 nan 0.000 0.490 427 G N 3.603 112.411 108.800 0.014 0.000 2.253 427 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.209 427 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.209 427 G C 0.363 175.214 174.900 -0.082 0.000 0.997 427 G CA -0.047 45.038 45.100 -0.025 0.000 0.640 427 G HN 0.755 nan 8.290 nan 0.000 0.496 428 T N 2.192 116.680 114.554 -0.110 0.000 2.933 428 T HA 0.443 4.793 4.350 -0.000 0.000 0.306 428 T C 0.444 174.746 174.700 -0.664 0.000 1.045 428 T CA 0.855 62.714 62.100 -0.402 0.000 1.143 428 T CB 0.557 69.147 68.868 -0.463 0.000 1.003 428 T HN 0.352 nan 8.240 nan 0.000 0.540 429 M N 3.075 122.211 119.600 -0.774 0.000 2.464 429 M HA 0.519 4.999 4.480 -0.000 0.000 0.308 429 M C -1.018 174.866 176.300 -0.693 0.000 1.127 429 M CA -0.577 54.387 55.300 -0.561 0.000 0.913 429 M CB 2.327 34.752 32.600 -0.291 0.000 1.689 429 M HN 0.552 nan 8.290 nan 0.000 0.445 430 W N 0.559 121.785 121.300 -0.123 0.000 3.022 430 W HA 0.401 5.061 4.660 -0.000 0.000 0.335 430 W C 0.343 176.705 176.519 -0.261 0.000 1.133 430 W CA -0.805 56.433 57.345 -0.179 0.000 1.219 430 W CB 1.578 30.980 29.460 -0.098 0.000 1.409 430 W HN 0.656 nan 8.180 nan 0.000 0.507 431 R N 1.124 121.518 120.500 -0.178 0.000 2.073 431 R HA 0.054 4.394 4.340 -0.000 0.000 0.229 431 R C -0.032 175.915 176.300 -0.589 0.000 1.120 431 R CA 1.464 57.276 56.100 -0.481 0.000 0.967 431 R CB -0.267 29.622 30.300 -0.685 0.000 0.862 431 R HN 0.244 nan 8.270 nan 0.000 0.436 432 F N -0.097 119.826 119.950 -0.044 0.000 2.532 432 F HA 0.456 4.983 4.527 -0.000 0.000 0.321 432 F C 1.189 176.927 175.800 -0.103 0.000 1.089 432 F CA -1.140 56.814 58.000 -0.077 0.000 0.926 432 F CB 1.463 40.389 39.000 -0.125 0.000 1.168 432 F HN -0.280 nan 8.300 nan 0.000 0.459 433 R N 0.744 121.303 120.500 0.098 0.000 2.119 433 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 433 R C 2.140 178.330 176.300 -0.184 0.000 1.146 433 R CA 1.434 57.515 56.100 -0.032 0.000 0.962 433 R CB -0.861 29.451 30.300 0.019 0.000 0.863 433 R HN 0.590 nan 8.270 nan 0.000 0.442 434 V N 1.585 121.361 119.914 -0.230 0.000 2.453 434 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 434 V C 2.084 177.970 176.094 -0.345 0.000 1.068 434 V CA 1.917 63.925 62.300 -0.487 0.000 1.070 434 V CB -0.195 31.377 31.823 -0.418 0.000 0.664 434 V HN 0.424 nan 8.190 nan 0.000 0.461 435 Q N -0.953 118.722 119.800 -0.209 0.000 2.123 435 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 435 Q C 2.191 177.811 176.000 -0.633 0.000 0.966 435 Q CA 1.719 57.386 55.803 -0.227 0.000 0.845 435 Q CB -0.203 28.545 28.738 0.017 0.000 0.907 435 Q HN 0.634 nan 8.270 nan 0.000 0.439 436 V N 0.666 120.117 119.914 -0.772 0.000 2.407 436 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 436 V C 2.118 177.859 176.094 -0.589 0.000 1.055 436 V CA 1.977 63.643 62.300 -1.056 0.000 1.049 436 V CB -0.608 30.821 31.823 -0.656 0.000 0.662 436 V HN 0.281 nan 8.190 nan 0.000 0.455 437 S N -0.139 115.333 115.700 -0.380 0.000 2.355 437 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 437 S C 1.933 176.415 174.600 -0.197 0.000 1.031 437 S CA 1.554 59.610 58.200 -0.241 0.000 0.993 437 S CB -0.335 62.751 63.200 -0.190 0.000 0.859 437 S HN 0.690 nan 8.310 nan 0.000 0.453 438 E N 1.326 121.405 120.200 -0.202 0.000 2.204 438 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 438 E C 2.234 178.775 176.600 -0.098 0.000 0.990 438 E CA 1.238 57.569 56.400 -0.114 0.000 0.821 438 E CB -0.149 29.502 29.700 -0.083 0.000 0.750 438 E HN 0.621 nan 8.360 nan 0.000 0.477 439 S N -1.133 114.473 115.700 -0.157 0.000 2.489 439 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 439 S C 1.750 176.300 174.600 -0.083 0.000 0.995 439 S CA 0.704 58.861 58.200 -0.072 0.000 0.934 439 S CB 0.355 63.534 63.200 -0.035 0.000 0.771 439 S HN 0.390 nan 8.310 nan 0.000 0.522 440 G N 0.052 108.778 108.800 -0.124 0.000 2.234 440 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 440 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 440 G C 0.831 175.688 174.900 -0.071 0.000 0.997 440 G CA 0.214 45.263 45.100 -0.086 0.000 0.623 440 G HN 0.606 nan 8.290 nan 0.000 0.514 441 V N 0.036 119.870 119.914 -0.133 0.000 2.343 441 V HA 0.076 4.195 4.120 -0.000 0.000 0.247 441 V C 1.113 177.223 176.094 0.027 0.000 1.051 441 V CA 2.463 64.694 62.300 -0.115 0.000 1.036 441 V CB -0.182 31.500 31.823 -0.234 0.000 0.654 441 V HN 0.717 nan 8.190 nan 0.000 0.451 442 H N -1.334 117.648 119.070 -0.147 0.000 3.162 442 H HA 0.424 4.980 4.556 -0.000 0.000 0.309 442 H C 0.903 176.170 175.328 -0.102 0.000 1.156 442 H CA -0.496 55.515 56.048 -0.062 0.000 1.586 442 H CB 0.586 30.310 29.762 -0.063 0.000 1.740 442 H HN -0.045 nan 8.280 nan 0.000 0.525 443 R N 2.644 122.924 120.500 -0.367 0.000 2.081 443 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 443 R C -1.443 174.645 176.300 -0.353 0.000 1.131 443 R CA 0.490 56.369 56.100 -0.369 0.000 0.960 443 R CB -0.915 29.112 30.300 -0.455 0.000 0.856 443 R HN 0.436 nan 8.270 nan 0.000 0.436 444 P HA -0.060 nan 4.420 nan 0.000 0.266 444 P C -0.313 176.991 177.300 0.007 0.000 1.195 444 P CA 0.822 63.751 63.100 -0.285 0.000 0.768 444 P CB 0.420 31.940 31.700 -0.299 0.000 0.838 445 H N 0.685 119.684 119.070 -0.118 0.000 2.535 445 H HA 0.027 4.583 4.556 -0.000 0.000 0.273 445 H C 0.994 176.326 175.328 0.006 0.000 0.983 445 H CA 0.506 56.523 56.048 -0.051 0.000 1.238 445 H CB 0.506 30.233 29.762 -0.057 0.000 1.412 445 H HN 0.147 nan 8.280 nan 0.000 0.562 446 V N -0.245 119.754 119.914 0.142 0.000 3.103 446 V HA 0.206 4.326 4.120 -0.000 0.000 0.229 446 V C 0.907 177.082 176.094 0.134 0.000 1.304 446 V CA 0.339 62.709 62.300 0.115 0.000 1.298 446 V CB 0.210 32.081 31.823 0.081 0.000 1.093 446 V HN 0.259 nan 8.190 nan 0.000 0.489 447 A N 0.940 123.833 122.820 0.123 0.000 2.531 447 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 447 A C 1.674 179.412 177.584 0.257 0.000 1.062 447 A CA 0.737 52.863 52.037 0.149 0.000 0.760 447 A CB 0.095 19.152 19.000 0.095 0.000 0.995 447 A HN 0.512 nan 8.150 nan 0.000 0.501 448 G N 1.149 110.077 108.800 0.214 0.000 2.422 448 G HA2 0.120 4.080 3.960 -0.000 0.000 0.218 448 G HA3 0.120 4.080 3.960 -0.000 0.000 0.218 448 G C 0.476 175.536 174.900 0.265 0.000 1.140 448 G CA 0.673 45.905 45.100 0.221 0.000 0.775 448 G HN 0.666 nan 8.290 nan 0.000 0.545 449 I N -0.609 120.117 120.570 0.260 0.000 2.465 449 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 449 I C -0.822 175.444 176.117 0.249 0.000 1.014 449 I CA -0.847 60.583 61.300 0.217 0.000 1.093 449 I CB 2.330 40.367 38.000 0.062 0.000 1.267 449 I HN 0.058 nan 8.210 nan 0.000 0.431 450 H N 5.263 124.412 119.070 0.132 0.000 2.556 450 H HA 0.675 5.231 4.556 -0.000 0.000 0.310 450 H C -0.476 174.851 175.328 -0.001 0.000 1.057 450 H CA -0.494 55.568 56.048 0.022 0.000 1.264 450 H CB 1.081 30.821 29.762 -0.037 0.000 1.404 450 H HN 0.835 nan 8.280 nan 0.000 0.462 451 G N 4.280 113.117 108.800 0.062 0.000 2.646 451 G HA2 0.306 4.266 3.960 -0.000 0.000 0.291 451 G HA3 0.306 4.266 3.960 -0.000 0.000 0.291 451 G C -1.575 173.296 174.900 -0.048 0.000 1.445 451 G CA -0.970 43.990 45.100 -0.233 0.000 0.814 451 G HN 0.588 nan 8.290 nan 0.000 0.495 452 R N 0.333 120.769 120.500 -0.106 0.000 2.494 452 R HA 0.414 4.754 4.340 -0.000 0.000 0.305 452 R C 1.175 177.444 176.300 -0.052 0.000 0.959 452 R CA -0.252 55.843 56.100 -0.009 0.000 0.864 452 R CB 1.874 32.215 30.300 0.070 0.000 1.159 452 R HN 0.634 nan 8.270 nan 0.000 0.446 453 S N 1.175 116.854 115.700 -0.036 0.000 2.555 453 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 453 S C 0.732 175.308 174.600 -0.041 0.000 0.978 453 S CA 0.750 58.918 58.200 -0.053 0.000 0.934 453 S CB -0.135 63.036 63.200 -0.048 0.000 0.766 453 S HN 0.643 nan 8.310 nan 0.000 0.533 454 N N 0.394 119.084 118.700 -0.017 0.000 2.204 454 N HA 0.214 4.954 4.740 -0.000 0.000 0.219 454 N C 0.486 176.004 175.510 0.013 0.000 1.151 454 N CA 0.290 53.337 53.050 -0.005 0.000 0.867 454 N CB 0.589 39.078 38.487 0.003 0.000 1.043 454 N HN 0.401 nan 8.380 nan 0.000 0.516 455 D N -0.864 119.544 120.400 0.015 0.000 3.093 455 D HA 0.325 4.965 4.640 -0.000 0.000 0.206 455 D C 0.542 176.870 176.300 0.048 0.000 1.512 455 D CA 0.837 54.875 54.000 0.064 0.000 1.420 455 D CB 0.529 41.402 40.800 0.123 0.000 1.166 455 D HN 0.108 nan 8.370 nan 0.000 0.285 456 G N -0.467 108.293 108.800 -0.068 0.000 2.343 456 G HA2 0.515 4.475 3.960 -0.000 0.000 0.289 456 G HA3 0.515 4.475 3.960 -0.000 0.000 0.289 456 G C -1.622 172.942 174.900 -0.559 0.000 1.295 456 G CA -0.057 44.952 45.100 -0.152 0.000 0.869 456 G HN 0.546 nan 8.290 nan 0.000 0.522 457 A N -1.007 121.518 122.820 -0.490 0.000 2.317 457 A HA 0.774 5.094 4.320 -0.000 0.000 0.327 457 A C 0.001 177.178 177.584 -0.677 0.000 1.178 457 A CA -0.497 51.148 52.037 -0.652 0.000 0.817 457 A CB 0.752 19.562 19.000 -0.317 0.000 1.189 457 A HN 0.952 nan 8.150 nan 0.000 0.489 458 Y N 1.466 121.604 120.300 -0.270 0.000 2.503 458 Y HA 0.247 4.797 4.550 -0.000 0.000 0.277 458 Y C 1.130 177.009 175.900 -0.034 0.000 1.102 458 Y CA 0.574 58.509 58.100 -0.275 0.000 1.261 458 Y CB 0.180 38.347 38.460 -0.487 0.000 1.096 458 Y HN 0.734 nan 8.280 nan 0.000 0.546 459 S N 0.195 115.985 115.700 0.149 0.000 2.587 459 S HA 0.715 5.185 4.470 -0.000 0.000 0.269 459 S C -1.498 173.217 174.600 0.190 0.000 1.154 459 S CA -0.985 57.356 58.200 0.234 0.000 0.824 459 S CB 1.867 65.306 63.200 0.399 0.000 1.118 459 S HN 0.249 nan 8.310 nan 0.000 0.462 460 L N -1.486 119.725 121.223 -0.021 0.000 2.518 460 L HA 0.974 5.314 4.340 -0.000 0.000 0.257 460 L C -1.625 174.994 176.870 -0.419 0.000 0.980 460 L CA -0.919 53.771 54.840 -0.250 0.000 0.837 460 L CB 1.344 43.116 42.059 -0.478 0.000 1.410 460 L HN 0.567 nan 8.230 nan 0.000 0.410 461 V N 2.494 122.163 119.914 -0.407 0.000 2.459 461 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 461 V C -0.171 175.891 176.094 -0.054 0.000 1.029 461 V CA -0.406 61.725 62.300 -0.282 0.000 0.874 461 V CB 1.651 33.292 31.823 -0.305 0.000 0.985 461 V HN 0.688 nan 8.190 nan 0.000 0.438 462 L N 4.521 125.671 121.223 -0.122 0.000 2.270 462 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 462 L C 0.786 177.617 176.870 -0.064 0.000 1.059 462 L CA 0.058 54.849 54.840 -0.081 0.000 0.839 462 L CB 1.159 43.030 42.059 -0.312 0.000 1.221 462 L HN 0.800 nan 8.230 nan 0.000 0.431 463 A N 2.290 125.104 122.820 -0.011 0.000 2.609 463 A HA 0.498 4.818 4.320 -0.000 0.000 0.286 463 A C 1.273 178.857 177.584 -0.002 0.000 1.138 463 A CA 0.250 52.283 52.037 -0.006 0.000 0.960 463 A CB 0.294 19.303 19.000 0.016 0.000 1.208 463 A HN 0.853 nan 8.150 nan 0.000 0.541 464 G N -0.824 107.970 108.800 -0.009 0.000 2.179 464 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 464 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 464 G C 1.152 176.058 174.900 0.009 0.000 1.010 464 G CA 0.638 45.734 45.100 -0.008 0.000 0.736 464 G HN 1.352 nan 8.290 nan 0.000 0.513 465 G N -1.245 107.585 108.800 0.051 0.000 2.484 465 G HA2 0.255 4.215 3.960 -0.000 0.000 0.218 465 G HA3 0.255 4.215 3.960 -0.000 0.000 0.218 465 G C 0.372 175.233 174.900 -0.065 0.000 1.130 465 G CA 0.711 45.832 45.100 0.035 0.000 0.784 465 G HN 0.504 nan 8.290 nan 0.000 0.543 466 Y N 0.321 120.567 120.300 -0.090 0.000 2.331 466 Y HA 0.238 4.788 4.550 -0.000 0.000 0.334 466 Y C 1.260 177.116 175.900 -0.073 0.000 0.960 466 Y CA -1.544 56.502 58.100 -0.089 0.000 1.130 466 Y CB 1.606 39.978 38.460 -0.147 0.000 1.164 466 Y HN 0.180 nan 8.280 nan 0.000 0.458 467 E N 1.076 121.295 120.200 0.033 0.000 2.333 467 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 467 E C -0.085 176.540 176.600 0.043 0.000 1.007 467 E CA 1.708 58.121 56.400 0.023 0.000 0.845 467 E CB 0.133 29.836 29.700 0.005 0.000 0.766 467 E HN 0.720 nan 8.360 nan 0.000 0.507 468 D N 1.346 121.789 120.400 0.072 0.000 2.323 468 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 468 D C -0.276 176.047 176.300 0.039 0.000 0.973 468 D CA 0.253 54.286 54.000 0.057 0.000 0.874 468 D CB -0.109 40.726 40.800 0.058 0.000 0.930 468 D HN 0.140 nan 8.370 nan 0.000 0.521 469 D N 1.114 121.523 120.400 0.015 0.000 2.531 469 D HA 0.021 4.661 4.640 -0.000 0.000 0.239 469 D C 0.026 176.333 176.300 0.011 0.000 1.144 469 D CA 0.322 54.321 54.000 -0.001 0.000 0.869 469 D CB 1.377 42.148 40.800 -0.048 0.000 1.160 469 D HN -0.111 nan 8.370 nan 0.000 0.484 470 V N 1.832 121.769 119.914 0.039 0.000 2.482 470 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 470 V C -1.325 174.683 176.094 -0.143 0.000 1.026 470 V CA -0.838 61.425 62.300 -0.063 0.000 0.856 470 V CB 2.090 33.888 31.823 -0.041 0.000 1.001 470 V HN 0.306 nan 8.190 nan 0.000 0.424 471 D N 4.415 124.646 120.400 -0.281 0.000 2.280 471 D HA 0.441 5.081 4.640 -0.000 0.000 0.236 471 D C 0.232 176.211 176.300 -0.537 0.000 1.082 471 D CA -0.115 53.705 54.000 -0.301 0.000 0.834 471 D CB 0.970 41.619 40.800 -0.252 0.000 1.100 471 D HN 0.731 nan 8.370 nan 0.000 0.486 472 H N 2.882 121.691 119.070 -0.434 0.000 2.512 472 H HA 0.298 4.854 4.556 -0.000 0.000 0.276 472 H C 1.409 176.004 175.328 -1.222 0.000 1.126 472 H CA 0.316 55.916 56.048 -0.745 0.000 1.060 472 H CB 0.884 29.941 29.762 -1.174 0.000 1.646 472 H HN 0.695 nan 8.280 nan 0.000 0.571 473 G N 1.922 109.938 108.800 -1.307 0.000 4.269 473 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.290 473 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.290 473 G C 1.273 175.972 174.900 -0.335 0.000 1.570 473 G CA 0.242 44.321 45.100 -1.702 0.000 1.072 473 G HN 0.417 nan 8.290 nan 0.000 0.681 474 N N 1.234 119.929 118.700 -0.008 0.000 2.453 474 N HA 0.092 4.831 4.740 -0.000 0.000 0.183 474 N C 0.615 176.374 175.510 0.416 0.000 1.041 474 N CA 1.675 54.922 53.050 0.328 0.000 0.900 474 N CB -0.096 38.590 38.487 0.331 0.000 0.961 474 N HN 0.648 nan 8.380 nan 0.000 0.443 475 F N -0.886 119.184 119.950 0.199 0.000 2.645 475 F HA 0.611 5.138 4.527 -0.000 0.000 0.310 475 F C -1.303 174.662 175.800 0.275 0.000 1.102 475 F CA -1.540 56.565 58.000 0.175 0.000 0.952 475 F CB 0.879 39.891 39.000 0.020 0.000 1.326 475 F HN -0.179 nan 8.300 nan 0.000 0.456 476 F N -1.627 118.455 119.950 0.220 0.000 2.693 476 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 476 F C -1.499 174.441 175.800 0.233 0.000 1.129 476 F CA -1.237 56.814 58.000 0.084 0.000 0.948 476 F CB 1.539 40.494 39.000 -0.075 0.000 1.315 476 F HN 0.543 nan 8.300 nan 0.000 0.447 477 T N 2.161 116.966 114.554 0.419 0.000 2.743 477 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 477 T C -1.451 173.504 174.700 0.425 0.000 0.972 477 T CA -0.212 62.104 62.100 0.361 0.000 0.967 477 T CB 0.270 69.336 68.868 0.331 0.000 0.926 477 T HN 0.572 nan 8.240 nan 0.000 0.459 478 Y N 2.551 123.028 120.300 0.296 0.000 2.352 478 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 478 Y C 0.527 176.527 175.900 0.168 0.000 1.166 478 Y CA -0.603 57.650 58.100 0.254 0.000 1.182 478 Y CB 1.128 39.750 38.460 0.271 0.000 1.216 478 Y HN 0.539 nan 8.280 nan 0.000 0.474 479 T N 3.988 118.285 114.554 -0.428 0.000 2.867 479 T HA 0.476 4.825 4.350 -0.000 0.000 0.282 479 T C 0.313 174.789 174.700 -0.374 0.000 1.000 479 T CA -0.375 61.553 62.100 -0.288 0.000 1.042 479 T CB 1.084 69.777 68.868 -0.292 0.000 0.973 479 T HN 0.962 nan 8.240 nan 0.000 0.465 480 G N 1.871 110.692 108.800 0.035 0.000 2.690 480 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 480 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 480 G C 0.421 175.152 174.900 -0.283 0.000 1.233 480 G CA -0.538 44.584 45.100 0.037 0.000 0.847 480 G HN 0.862 nan 8.290 nan 0.000 0.588 481 S N -0.170 115.430 115.700 -0.167 0.000 2.652 481 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 481 S C 0.855 175.518 174.600 0.105 0.000 1.243 481 S CA 0.506 58.651 58.200 -0.091 0.000 0.999 481 S CB 1.066 64.263 63.200 -0.005 0.000 0.973 481 S HN 2.591 nan 8.310 nan 0.000 0.544 482 G N 0.432 109.363 108.800 0.218 0.000 2.615 482 G HA2 0.342 4.302 3.960 -0.000 0.000 0.218 482 G HA3 0.342 4.302 3.960 -0.000 0.000 0.218 482 G C 0.722 175.711 174.900 0.148 0.000 1.339 482 G CA 0.320 45.509 45.100 0.147 0.000 0.884 482 G HN 2.524 nan 8.290 nan 0.000 0.559 483 G N -1.346 107.498 108.800 0.073 0.000 2.160 483 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.251 483 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.251 483 G C 0.278 175.136 174.900 -0.071 0.000 1.008 483 G CA 1.793 46.898 45.100 0.009 0.000 0.724 483 G HN 1.175 nan 8.290 nan 0.000 0.514 484 R N -0.542 119.931 120.500 -0.046 0.000 2.744 484 R HA 0.505 4.845 4.340 -0.000 0.000 0.279 484 R C -1.509 174.753 176.300 -0.063 0.000 0.977 484 R CA -0.963 55.094 56.100 -0.072 0.000 0.906 484 R CB 1.420 31.691 30.300 -0.048 0.000 1.197 484 R HN 0.132 nan 8.270 nan 0.000 0.463 485 D N 2.824 123.180 120.400 -0.074 0.000 2.396 485 D HA 0.141 4.781 4.640 -0.000 0.000 0.225 485 D C 0.154 176.431 176.300 -0.039 0.000 1.121 485 D CA -0.266 53.702 54.000 -0.053 0.000 0.853 485 D CB 0.879 41.644 40.800 -0.059 0.000 1.043 485 D HN 0.462 nan 8.370 nan 0.000 0.500 486 L N 2.323 123.530 121.223 -0.026 0.000 2.653 486 L HA 0.183 4.523 4.340 -0.000 0.000 0.231 486 L C 0.652 177.513 176.870 -0.016 0.000 1.153 486 L CA -0.363 54.465 54.840 -0.019 0.000 0.933 486 L CB -0.171 41.883 42.059 -0.010 0.000 1.175 486 L HN 0.227 nan 8.230 nan 0.000 0.473 487 S N 0.962 116.651 115.700 -0.017 0.000 2.599 487 S HA 0.169 4.639 4.470 -0.000 0.000 0.303 487 S C 1.248 175.841 174.600 -0.013 0.000 1.267 487 S CA 0.977 59.169 58.200 -0.014 0.000 1.055 487 S CB 0.438 63.629 63.200 -0.015 0.000 0.790 487 S HN 0.705 nan 8.310 nan 0.000 0.500 488 G N 2.726 111.520 108.800 -0.010 0.000 2.131 488 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.201 488 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.201 488 G C 0.143 175.038 174.900 -0.008 0.000 1.000 488 G CA -0.043 45.051 45.100 -0.009 0.000 0.680 488 G HN 0.928 nan 8.290 nan 0.000 0.514 489 N N -0.821 117.875 118.700 -0.008 0.000 2.740 489 N HA -0.161 4.578 4.740 -0.000 0.000 0.248 489 N C 0.418 175.925 175.510 -0.006 0.000 1.062 489 N CA 1.841 54.886 53.050 -0.007 0.000 0.704 489 N CB -0.858 37.625 38.487 -0.007 0.000 0.968 489 N HN 0.909 nan 8.380 nan 0.000 0.547 490 K N -0.058 120.338 120.400 -0.008 0.000 2.098 490 K HA 0.321 4.641 4.320 -0.000 0.000 0.257 490 K C 1.181 177.779 176.600 -0.004 0.000 0.999 490 K CA -0.620 55.662 56.287 -0.008 0.000 0.924 490 K CB 0.935 33.425 32.500 -0.015 0.000 1.028 490 K HN 0.082 nan 8.250 nan 0.000 0.466 491 R N 0.015 120.514 120.500 -0.001 0.000 2.221 491 R HA 0.052 4.392 4.340 -0.000 0.000 0.195 491 R C 0.813 177.115 176.300 0.004 0.000 0.956 491 R CA 0.614 56.719 56.100 0.009 0.000 1.064 491 R CB 0.436 30.747 30.300 0.018 0.000 1.049 491 R HN 0.852 nan 8.270 nan 0.000 0.534 492 T N -1.827 112.717 114.554 -0.017 0.000 2.901 492 T HA 0.863 5.213 4.350 -0.000 0.000 0.293 492 T C -0.739 173.920 174.700 -0.070 0.000 1.084 492 T CA -0.616 61.452 62.100 -0.053 0.000 1.008 492 T CB 2.746 71.573 68.868 -0.067 0.000 1.170 492 T HN 0.161 nan 8.240 nan 0.000 0.509 493 A N 0.871 123.624 122.820 -0.112 0.000 2.566 493 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 493 A C -1.057 176.445 177.584 -0.135 0.000 1.071 493 A CA -0.942 51.036 52.037 -0.098 0.000 0.658 493 A CB 0.853 19.809 19.000 -0.074 0.000 1.285 493 A HN 0.772 nan 8.150 nan 0.000 0.427 494 E N 1.362 121.503 120.200 -0.098 0.000 2.408 494 E HA 0.201 4.550 4.350 -0.000 0.000 0.259 494 E C -0.273 176.271 176.600 -0.093 0.000 1.110 494 E CA -0.256 56.090 56.400 -0.089 0.000 0.929 494 E CB 0.305 29.982 29.700 -0.037 0.000 0.971 494 E HN 0.492 nan 8.360 nan 0.000 0.438 495 Q N 0.670 120.432 119.800 -0.063 0.000 2.286 495 Q HA 0.032 4.372 4.340 -0.000 0.000 0.290 495 Q C 0.490 176.370 176.000 -0.201 0.000 1.049 495 Q CA 0.379 56.140 55.803 -0.070 0.000 0.923 495 Q CB 0.344 29.127 28.738 0.076 0.000 1.183 495 Q HN 0.568 nan 8.270 nan 0.000 0.383 496 S N -0.707 114.707 115.700 -0.478 0.000 2.893 496 S HA 0.322 4.792 4.470 -0.000 0.000 0.258 496 S C 0.286 174.227 174.600 -1.098 0.000 1.034 496 S CA -0.168 57.593 58.200 -0.733 0.000 1.167 496 S CB -0.459 62.566 63.200 -0.292 0.000 1.137 496 S HN 0.747 nan 8.310 nan 0.000 0.650 497 C N -0.764 117.887 119.300 -1.080 0.000 3.216 497 C HA 0.676 5.135 4.460 -0.000 0.000 0.346 497 C C -1.522 173.321 174.990 -0.245 0.000 1.384 497 C CA -1.076 57.544 59.018 -0.663 0.000 1.208 497 C CB 0.186 27.770 27.740 -0.260 0.000 1.483 497 C HN 0.180 nan 8.230 nan 0.000 0.453 498 D N 1.488 121.906 120.400 0.030 0.000 2.443 498 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 498 D C 0.175 176.545 176.300 0.116 0.000 1.136 498 D CA 0.655 54.733 54.000 0.130 0.000 0.879 498 D CB 0.599 41.488 40.800 0.149 0.000 1.195 498 D HN 0.575 nan 8.370 nan 0.000 0.443 499 Q N 1.141 121.046 119.800 0.176 0.000 2.317 499 Q HA 0.392 4.732 4.340 -0.000 0.000 0.229 499 Q C -0.170 176.035 176.000 0.342 0.000 0.984 499 Q CA -0.292 55.656 55.803 0.242 0.000 0.911 499 Q CB 1.210 30.133 28.738 0.309 0.000 1.217 499 Q HN 0.221 nan 8.270 nan 0.000 0.501 500 K N 0.747 121.300 120.400 0.255 0.000 2.385 500 K HA 0.352 4.672 4.320 -0.000 0.000 0.248 500 K C -1.161 175.351 176.600 -0.146 0.000 0.955 500 K CA -0.902 55.484 56.287 0.164 0.000 0.816 500 K CB 1.382 33.928 32.500 0.076 0.000 1.250 500 K HN 0.270 nan 8.250 nan 0.000 0.434 501 L N 2.862 123.815 121.223 -0.451 0.000 2.423 501 L HA 0.140 4.480 4.340 -0.000 0.000 0.249 501 L C -0.536 176.147 176.870 -0.311 0.000 1.276 501 L CA 0.583 55.010 54.840 -0.690 0.000 1.199 501 L CB -0.744 40.629 42.059 -1.144 0.000 1.407 501 L HN 0.755 nan 8.230 nan 0.000 0.410 502 T N -1.549 112.893 114.554 -0.188 0.000 2.831 502 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 502 T C 0.520 175.168 174.700 -0.086 0.000 1.070 502 T CA -0.725 61.310 62.100 -0.108 0.000 1.010 502 T CB 1.442 70.276 68.868 -0.056 0.000 1.264 502 T HN 0.295 nan 8.240 nan 0.000 0.532 503 N N 0.712 119.377 118.700 -0.059 0.000 1.156 503 N HA -0.280 4.460 4.740 -0.000 0.000 0.125 503 N C 1.568 177.042 175.510 -0.059 0.000 0.726 503 N CA 2.736 55.761 53.050 -0.042 0.000 0.887 503 N CB -1.780 36.694 38.487 -0.021 0.000 1.163 503 N HN 1.070 nan 8.380 nan 0.000 0.564 504 T N -1.687 112.840 114.554 -0.046 0.000 2.951 504 T HA 0.005 4.354 4.350 -0.000 0.000 0.268 504 T C 1.351 175.985 174.700 -0.109 0.000 1.073 504 T CA 1.534 63.595 62.100 -0.064 0.000 1.134 504 T CB -0.216 68.638 68.868 -0.023 0.000 0.884 504 T HN 0.309 nan 8.240 nan 0.000 0.479 505 N N 1.477 120.123 118.700 -0.089 0.000 2.142 505 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 505 N C 1.932 177.356 175.510 -0.144 0.000 1.023 505 N CA 1.018 54.023 53.050 -0.077 0.000 0.852 505 N CB -0.433 38.025 38.487 -0.047 0.000 0.998 505 N HN 0.492 nan 8.380 nan 0.000 0.424 506 R N 0.799 121.190 120.500 -0.183 0.000 2.075 506 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 506 R C 1.956 178.148 176.300 -0.180 0.000 1.126 506 R CA 1.241 57.217 56.100 -0.207 0.000 0.963 506 R CB -0.189 30.015 30.300 -0.159 0.000 0.858 506 R HN 0.171 nan 8.270 nan 0.000 0.435 507 A N 1.325 124.051 122.820 -0.157 0.000 1.883 507 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 507 A C 2.039 179.505 177.584 -0.197 0.000 1.186 507 A CA 1.378 53.313 52.037 -0.169 0.000 0.624 507 A CB -0.720 18.169 19.000 -0.186 0.000 0.822 507 A HN 0.373 nan 8.150 nan 0.000 0.444 508 L N -0.310 120.771 121.223 -0.236 0.000 2.083 508 L HA -0.087 4.252 4.340 -0.000 0.000 0.209 508 L C 2.693 179.450 176.870 -0.188 0.000 1.083 508 L CA 2.078 56.748 54.840 -0.283 0.000 0.752 508 L CB -0.804 40.907 42.059 -0.580 0.000 0.899 508 L HN 0.375 nan 8.230 nan 0.000 0.433 509 A N -0.878 121.804 122.820 -0.229 0.000 1.969 509 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 509 A C 2.216 179.659 177.584 -0.235 0.000 1.169 509 A CA 1.622 53.337 52.037 -0.536 0.000 0.635 509 A CB -0.777 17.670 19.000 -0.922 0.000 0.810 509 A HN 0.486 nan 8.150 nan 0.000 0.445 510 L N -0.391 120.750 121.223 -0.138 0.000 2.265 510 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 510 L C 2.002 178.880 176.870 0.013 0.000 1.117 510 L CA 1.062 55.876 54.840 -0.044 0.000 0.782 510 L CB -0.648 41.383 42.059 -0.048 0.000 0.914 510 L HN 0.354 nan 8.230 nan 0.000 0.441 511 N N -0.570 118.136 118.700 0.010 0.000 2.244 511 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 511 N C 0.807 176.409 175.510 0.154 0.000 1.016 511 N CA 0.500 53.589 53.050 0.065 0.000 0.866 511 N CB -0.415 38.104 38.487 0.053 0.000 0.980 511 N HN 0.251 nan 8.380 nan 0.000 0.430 512 C N 1.208 120.624 119.300 0.195 0.000 2.633 512 C HA 0.025 4.485 4.460 -0.000 0.000 0.415 512 C C 0.589 175.763 174.990 0.307 0.000 1.393 512 C CA -0.730 58.473 59.018 0.307 0.000 1.700 512 C CB -1.741 26.267 27.740 0.447 0.000 2.541 512 C HN 0.333 nan 8.230 nan 0.000 0.603 513 F N 5.924 125.963 119.950 0.148 0.000 2.662 513 F HA 0.482 5.009 4.527 0.000 0.000 0.365 513 F C 0.606 176.467 175.800 0.101 0.000 1.222 513 F CA 0.436 58.493 58.000 0.096 0.000 1.315 513 F CB -0.683 38.360 39.000 0.071 0.000 1.711 513 F HN 0.831 nan 8.300 nan 0.000 0.651 514 A N 3.020 125.840 122.820 -0.001 0.000 2.597 514 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 514 A C -2.863 174.723 177.584 0.002 0.000 1.057 514 A CA -1.390 50.636 52.037 -0.018 0.000 0.674 514 A CB 0.476 19.526 19.000 0.083 0.000 1.278 514 A HN 0.151 nan 8.150 nan 0.000 0.416 515 P HA 0.339 nan 4.420 nan 0.000 0.268 515 P C -0.199 177.151 177.300 0.084 0.000 1.204 515 P CA -0.026 63.079 63.100 0.009 0.000 0.768 515 P CB 0.294 31.991 31.700 -0.006 0.000 0.842 516 I N 3.144 123.765 120.570 0.085 0.000 2.668 516 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 516 I C 0.163 176.359 176.117 0.132 0.000 1.168 516 I CA 0.649 62.032 61.300 0.137 0.000 1.424 516 I CB -0.153 37.877 38.000 0.050 0.000 1.377 516 I HN 0.255 nan 8.210 nan 0.000 0.560 517 N N 5.873 124.701 118.700 0.213 0.000 2.461 517 N HA 0.170 4.910 4.740 -0.000 0.000 0.284 517 N C -0.643 174.994 175.510 0.212 0.000 1.049 517 N CA -0.600 52.547 53.050 0.162 0.000 0.889 517 N CB 1.339 39.899 38.487 0.122 0.000 1.365 517 N HN 0.646 nan 8.380 nan 0.000 0.499 518 D N 1.633 122.115 120.400 0.136 0.000 2.328 518 D HA 0.031 4.671 4.640 -0.000 0.000 0.221 518 D C 0.669 177.188 176.300 0.365 0.000 1.072 518 D CA 0.593 54.657 54.000 0.107 0.000 0.850 518 D CB 0.570 41.357 40.800 -0.023 0.000 0.922 518 D HN 0.351 nan 8.370 nan 0.000 0.516 519 Q N 0.385 120.385 119.800 0.333 0.000 2.514 519 Q HA 0.143 4.483 4.340 -0.000 0.000 0.208 519 Q C 1.296 177.458 176.000 0.269 0.000 0.938 519 Q CA 0.814 56.788 55.803 0.285 0.000 0.892 519 Q CB 0.069 28.899 28.738 0.155 0.000 1.050 519 Q HN 0.419 nan 8.270 nan 0.000 0.595 520 E N 0.187 120.517 120.200 0.216 0.000 2.489 520 E HA 0.325 4.675 4.350 -0.000 0.000 0.204 520 E C 0.458 177.148 176.600 0.149 0.000 1.006 520 E CA 0.319 56.794 56.400 0.123 0.000 0.936 520 E CB 0.865 30.598 29.700 0.054 0.000 1.002 520 E HN 0.360 nan 8.360 nan 0.000 0.488 521 G N 1.211 110.187 108.800 0.294 0.000 2.741 521 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.222 521 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.222 521 G C -0.445 174.263 174.900 -0.321 0.000 1.364 521 G CA -0.572 44.534 45.100 0.011 0.000 0.866 521 G HN 0.505 nan 8.290 nan 0.000 0.555 522 A N -0.674 121.629 122.820 -0.861 0.000 2.566 522 A HA 0.904 5.224 4.320 -0.000 0.000 0.292 522 A C -0.416 177.008 177.584 -0.266 0.000 1.112 522 A CA 0.675 52.478 52.037 -0.391 0.000 0.707 522 A CB 2.000 20.910 19.000 -0.151 0.000 1.302 522 A HN 1.497 nan 8.150 nan 0.000 0.409 523 E N 0.431 120.589 120.200 -0.071 0.000 2.248 523 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 523 E C -0.701 175.957 176.600 0.097 0.000 0.877 523 E CA -0.798 55.616 56.400 0.022 0.000 0.759 523 E CB 1.899 31.596 29.700 -0.005 0.000 1.182 523 E HN 1.023 nan 8.360 nan 0.000 0.418 524 A N 4.762 127.693 122.820 0.185 0.000 2.279 524 A HA 0.223 4.543 4.320 -0.000 0.000 0.306 524 A C 0.725 178.467 177.584 0.262 0.000 1.300 524 A CA -0.406 51.783 52.037 0.252 0.000 0.925 524 A CB 0.462 19.684 19.000 0.370 0.000 1.152 524 A HN 0.763 nan 8.150 nan 0.000 0.544 525 K N 1.054 121.570 120.400 0.193 0.000 2.147 525 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 525 K C -0.099 176.606 176.600 0.176 0.000 1.049 525 K CA 1.353 57.743 56.287 0.171 0.000 0.936 525 K CB 0.197 32.760 32.500 0.106 0.000 0.722 525 K HN 0.721 nan 8.250 nan 0.000 0.446 526 D N 0.572 121.082 120.400 0.183 0.000 3.088 526 D HA -0.005 4.635 4.640 -0.000 0.000 0.310 526 D C 1.132 177.423 176.300 -0.016 0.000 1.351 526 D CA -0.557 53.459 54.000 0.027 0.000 0.921 526 D CB -0.159 40.670 40.800 0.050 0.000 1.045 526 D HN 0.224 nan 8.370 nan 0.000 0.504 527 W N 0.907 122.241 121.300 0.056 0.000 2.364 527 W HA -0.134 4.526 4.660 -0.000 0.000 0.281 527 W C 0.853 177.362 176.519 -0.016 0.000 1.219 527 W CA 0.083 57.464 57.345 0.060 0.000 1.220 527 W CB -0.612 28.886 29.460 0.062 0.000 1.127 527 W HN 0.134 nan 8.180 nan 0.000 0.556 528 R N 0.774 120.810 120.500 -0.772 0.000 2.237 528 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 528 R C 2.222 178.274 176.300 -0.413 0.000 1.080 528 R CA 1.401 57.076 56.100 -0.708 0.000 0.995 528 R CB -0.272 29.485 30.300 -0.904 0.000 0.875 528 R HN 0.037 nan 8.270 nan 0.000 0.462 529 S N 0.076 115.472 115.700 -0.507 0.000 2.603 529 S HA 0.068 4.538 4.470 -0.000 0.000 0.220 529 S C 0.950 175.157 174.600 -0.656 0.000 0.967 529 S CA 0.189 57.939 58.200 -0.749 0.000 0.920 529 S CB 0.438 62.824 63.200 -1.357 0.000 0.773 529 S HN 0.462 nan 8.310 nan 0.000 0.529 530 G N 1.288 109.946 108.800 -0.237 0.000 2.653 530 G HA2 0.304 4.264 3.960 -0.000 0.000 0.265 530 G HA3 0.304 4.264 3.960 -0.000 0.000 0.265 530 G C -0.407 174.494 174.900 0.001 0.000 1.237 530 G CA -0.617 44.518 45.100 0.059 0.000 0.946 530 G HN 0.273 nan 8.290 nan 0.000 0.522 531 K N 1.439 121.854 120.400 0.024 0.000 2.270 531 K HA 0.249 4.569 4.320 -0.000 0.000 0.276 531 K C -2.084 174.538 176.600 0.036 0.000 1.023 531 K CA -1.113 55.125 56.287 -0.082 0.000 0.955 531 K CB 1.148 33.537 32.500 -0.185 0.000 0.975 531 K HN 0.281 nan 8.250 nan 0.000 0.471 532 P HA 0.069 nan 4.420 nan 0.000 0.275 532 P C -0.861 176.571 177.300 0.220 0.000 1.228 532 P CA -0.366 62.824 63.100 0.150 0.000 0.786 532 P CB 0.906 32.689 31.700 0.138 0.000 0.927 533 V N 3.801 123.844 119.914 0.215 0.000 2.444 533 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 533 V C 0.741 176.995 176.094 0.268 0.000 1.022 533 V CA -0.819 61.597 62.300 0.193 0.000 0.850 533 V CB 1.417 33.311 31.823 0.119 0.000 0.992 533 V HN 0.451 nan 8.190 nan 0.000 0.426 534 R N 2.743 123.409 120.500 0.276 0.000 2.389 534 R HA 0.520 4.860 4.340 -0.000 0.000 0.295 534 R C -0.899 175.599 176.300 0.329 0.000 1.075 534 R CA -0.267 56.076 56.100 0.404 0.000 1.005 534 R CB 1.282 31.793 30.300 0.352 0.000 0.987 534 R HN 0.522 nan 8.270 nan 0.000 0.452 535 V N 4.560 124.690 119.914 0.361 0.000 2.409 535 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 535 V C -0.133 176.043 176.094 0.136 0.000 1.020 535 V CA -0.736 61.625 62.300 0.102 0.000 0.848 535 V CB 1.919 33.642 31.823 -0.167 0.000 0.990 535 V HN 0.440 nan 8.190 nan 0.000 0.430 536 V N 6.098 126.033 119.914 0.034 0.000 2.435 536 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 536 V C 0.136 176.202 176.094 -0.047 0.000 1.030 536 V CA -0.756 61.591 62.300 0.079 0.000 0.881 536 V CB 1.842 33.699 31.823 0.056 0.000 0.983 536 V HN 0.782 nan 8.190 nan 0.000 0.445 537 R N 3.574 124.079 120.500 0.007 0.000 2.346 537 R HA 0.419 4.759 4.340 -0.000 0.000 0.311 537 R C -0.369 175.936 176.300 0.009 0.000 0.983 537 R CA -0.509 55.568 56.100 -0.039 0.000 0.880 537 R CB 1.406 31.686 30.300 -0.032 0.000 1.100 537 R HN 0.771 nan 8.270 nan 0.000 0.453 538 N N 2.051 120.740 118.700 -0.019 0.000 2.370 538 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 538 N C 0.875 176.377 175.510 -0.014 0.000 1.103 538 N CA -0.263 52.785 53.050 -0.004 0.000 0.848 538 N CB 2.222 40.706 38.487 -0.006 0.000 1.235 538 N HN 0.314 nan 8.380 nan 0.000 0.496 539 V N 4.191 124.098 119.914 -0.012 0.000 2.370 539 V HA -0.248 3.871 4.120 -0.000 0.000 0.252 539 V C 1.982 178.066 176.094 -0.018 0.000 1.068 539 V CA 2.039 64.329 62.300 -0.016 0.000 1.061 539 V CB -0.393 31.419 31.823 -0.019 0.000 0.656 539 V HN 0.720 nan 8.190 nan 0.000 0.455 540 K N 0.046 120.438 120.400 -0.014 0.000 2.360 540 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 540 K C 2.037 178.624 176.600 -0.022 0.000 1.046 540 K CA 0.992 57.272 56.287 -0.012 0.000 0.945 540 K CB -0.604 31.895 32.500 -0.003 0.000 0.750 540 K HN 0.630 nan 8.250 nan 0.000 0.464 541 G N 1.051 109.832 108.800 -0.032 0.000 2.498 541 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 541 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 541 G C 1.407 176.277 174.900 -0.050 0.000 1.119 541 G CA 0.756 45.827 45.100 -0.048 0.000 0.766 541 G HN 0.419 nan 8.290 nan 0.000 0.552 542 G N 0.114 108.889 108.800 -0.042 0.000 2.509 542 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.218 542 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.218 542 G C 1.681 176.555 174.900 -0.044 0.000 1.124 542 G CA 1.219 46.291 45.100 -0.047 0.000 0.776 542 G HN 0.459 nan 8.290 nan 0.000 0.547 543 K N 0.605 120.984 120.400 -0.035 0.000 2.057 543 K HA -0.056 4.263 4.320 -0.000 0.000 0.207 543 K C 1.248 177.827 176.600 -0.034 0.000 1.049 543 K CA 1.512 57.781 56.287 -0.029 0.000 0.931 543 K CB -0.399 32.088 32.500 -0.023 0.000 0.714 543 K HN 0.501 nan 8.250 nan 0.000 0.440 544 N N -0.297 118.379 118.700 -0.040 0.000 2.553 544 N HA 0.253 4.993 4.740 -0.000 0.000 0.298 544 N C -1.512 173.962 175.510 -0.060 0.000 1.596 544 N CA -0.094 52.930 53.050 -0.043 0.000 0.910 544 N CB 1.446 39.913 38.487 -0.034 0.000 1.336 544 N HN 0.172 nan 8.380 nan 0.000 0.497 545 S N -0.579 115.081 115.700 -0.067 0.000 2.562 545 S HA 0.230 4.700 4.470 -0.000 0.000 0.274 545 S C 0.152 174.677 174.600 -0.126 0.000 1.160 545 S CA -0.693 57.462 58.200 -0.075 0.000 0.933 545 S CB 0.764 63.924 63.200 -0.067 0.000 1.100 545 S HN 0.156 nan 8.310 nan 0.000 0.468 546 K N 2.598 122.865 120.400 -0.223 0.000 2.365 546 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 546 K C 0.333 176.553 176.600 -0.632 0.000 1.045 546 K CA 1.268 57.269 56.287 -0.477 0.000 0.962 546 K CB -0.049 32.030 32.500 -0.701 0.000 0.759 546 K HN 0.680 nan 8.250 nan 0.000 0.469 547 Y N 0.665 120.817 120.300 -0.247 0.000 2.458 547 Y HA 0.278 4.828 4.550 -0.000 0.000 0.254 547 Y C 0.971 176.770 175.900 -0.169 0.000 1.120 547 Y CA -0.691 57.213 58.100 -0.326 0.000 1.282 547 Y CB 0.175 38.252 38.460 -0.639 0.000 1.109 547 Y HN -0.088 nan 8.280 nan 0.000 0.526 548 A N 2.951 125.751 122.820 -0.034 0.000 2.498 548 A HA 0.213 4.532 4.320 -0.000 0.000 0.239 548 A C -1.930 175.657 177.584 0.005 0.000 1.068 548 A CA -1.061 50.965 52.037 -0.019 0.000 0.766 548 A CB -0.457 18.519 19.000 -0.040 0.000 1.003 548 A HN 0.063 nan 8.150 nan 0.000 0.497 549 P HA 0.251 nan 4.420 nan 0.000 0.274 549 P C 0.534 177.835 177.300 0.002 0.000 1.256 549 P CA 0.327 63.443 63.100 0.025 0.000 0.795 549 P CB 0.885 32.603 31.700 0.029 0.000 1.038 550 A N -0.279 122.542 122.820 0.001 0.000 2.119 550 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 550 A C 0.902 178.482 177.584 -0.006 0.000 1.152 550 A CA 1.012 53.047 52.037 -0.004 0.000 0.708 550 A CB -0.484 18.517 19.000 0.001 0.000 0.805 550 A HN 0.714 nan 8.150 nan 0.000 0.460 551 E N -2.527 117.665 120.200 -0.014 0.000 2.375 551 E HA 0.453 4.803 4.350 -0.000 0.000 0.280 551 E C 0.327 176.895 176.600 -0.053 0.000 0.972 551 E CA -0.238 56.146 56.400 -0.028 0.000 0.782 551 E CB 1.063 30.754 29.700 -0.015 0.000 1.229 551 E HN 0.871 nan 8.360 nan 0.000 0.439 552 G N 3.071 111.820 108.800 -0.086 0.000 2.564 552 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.273 552 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.273 552 G C -0.618 174.271 174.900 -0.018 0.000 1.242 552 G CA 0.126 45.162 45.100 -0.106 0.000 0.951 552 G HN 0.670 nan 8.290 nan 0.000 0.564 553 N N 0.360 119.094 118.700 0.056 0.000 2.272 553 N HA 0.597 5.337 4.740 -0.000 0.000 0.305 553 N C -0.327 175.333 175.510 0.249 0.000 1.103 553 N CA -0.627 52.519 53.050 0.161 0.000 0.791 553 N CB 2.399 41.018 38.487 0.220 0.000 1.356 553 N HN 0.738 nan 8.380 nan 0.000 0.486 554 R N 1.484 122.127 120.500 0.238 0.000 2.574 554 R HA 0.192 4.531 4.340 -0.000 0.000 0.288 554 R C -1.560 174.940 176.300 0.333 0.000 1.004 554 R CA -0.653 55.573 56.100 0.211 0.000 0.895 554 R CB 1.408 31.773 30.300 0.108 0.000 1.191 554 R HN 0.560 nan 8.270 nan 0.000 0.444 555 Y N 3.816 124.273 120.300 0.261 0.000 2.393 555 Y HA 0.183 4.732 4.550 -0.000 0.000 0.338 555 Y C -0.316 175.707 175.900 0.206 0.000 1.029 555 Y CA -0.008 58.262 58.100 0.284 0.000 1.239 555 Y CB 1.147 39.832 38.460 0.374 0.000 1.170 555 Y HN 0.667 nan 8.280 nan 0.000 0.515 556 D N 4.187 124.415 120.400 -0.288 0.000 2.395 556 D HA 0.304 4.944 4.640 -0.000 0.000 0.213 556 D C 0.875 177.042 176.300 -0.222 0.000 1.110 556 D CA 1.076 55.002 54.000 -0.123 0.000 0.835 556 D CB 0.375 41.319 40.800 0.239 0.000 0.965 556 D HN 0.946 nan 8.370 nan 0.000 0.505 557 G N 0.583 108.873 108.800 -0.850 0.000 2.548 557 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.208 557 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.208 557 G C -0.814 174.197 174.900 0.185 0.000 1.308 557 G CA -0.849 44.035 45.100 -0.360 0.000 0.924 557 G HN 0.040 nan 8.290 nan 0.000 0.540 558 I N 0.930 121.616 120.570 0.193 0.000 2.353 558 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 558 I C 0.047 176.294 176.117 0.216 0.000 0.992 558 I CA -0.417 61.048 61.300 0.276 0.000 1.268 558 I CB 0.684 38.798 38.000 0.190 0.000 1.387 558 I HN 0.532 nan 8.210 nan 0.000 0.478 559 Y N 4.388 124.785 120.300 0.162 0.000 2.602 559 Y HA 0.528 5.078 4.550 0.000 0.000 0.342 559 Y C 0.009 175.988 175.900 0.132 0.000 1.029 559 Y CA -0.925 57.259 58.100 0.141 0.000 1.080 559 Y CB 2.417 40.943 38.460 0.110 0.000 1.284 559 Y HN 0.372 nan 8.280 nan 0.000 0.485 560 K N 0.439 121.011 120.400 0.287 0.000 2.426 560 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 560 K C -1.720 174.997 176.600 0.194 0.000 0.941 560 K CA -0.871 55.577 56.287 0.269 0.000 0.808 560 K CB 2.425 35.174 32.500 0.414 0.000 1.265 560 K HN 0.292 nan 8.250 nan 0.000 0.432 561 V N 3.907 123.937 119.914 0.194 0.000 2.405 561 V HA -0.000 4.120 4.120 -0.000 0.000 0.264 561 V C 1.163 177.398 176.094 0.235 0.000 1.048 561 V CA -0.079 62.334 62.300 0.190 0.000 0.966 561 V CB 0.894 32.857 31.823 0.235 0.000 1.015 561 V HN 0.680 nan 8.190 nan 0.000 0.477 562 V N 4.685 124.663 119.914 0.107 0.000 2.379 562 V HA -0.021 4.098 4.120 -0.000 0.000 0.245 562 V C 0.799 177.001 176.094 0.180 0.000 1.044 562 V CA 1.879 64.207 62.300 0.047 0.000 1.036 562 V CB -0.592 31.057 31.823 -0.289 0.000 0.664 562 V HN 1.053 nan 8.190 nan 0.000 0.453 563 K N -0.294 120.258 120.400 0.253 0.000 2.658 563 K HA 0.455 4.775 4.320 -0.000 0.000 0.293 563 K C -1.740 175.153 176.600 0.488 0.000 1.026 563 K CA -0.873 55.587 56.287 0.289 0.000 0.871 563 K CB 1.694 34.280 32.500 0.143 0.000 1.524 563 K HN 0.146 nan 8.250 nan 0.000 0.400 564 Y N -2.139 118.367 120.300 0.343 0.000 2.581 564 Y HA 0.829 5.379 4.550 -0.000 0.000 0.337 564 Y C -1.848 174.287 175.900 0.393 0.000 1.108 564 Y CA -1.100 57.097 58.100 0.162 0.000 1.033 564 Y CB 1.367 39.679 38.460 -0.246 0.000 1.318 564 Y HN 0.963 nan 8.280 nan 0.000 0.459 565 W N 1.040 122.359 121.300 0.032 0.000 3.146 565 W HA 0.848 5.507 4.660 -0.000 0.000 0.319 565 W C -3.540 172.690 176.519 -0.481 0.000 1.258 565 W CA -2.245 55.014 57.345 -0.144 0.000 1.189 565 W CB 1.209 30.563 29.460 -0.176 0.000 1.412 565 W HN 0.471 nan 8.180 nan 0.000 0.567 566 P HA 0.375 nan 4.420 nan 0.000 0.286 566 P C -1.284 175.764 177.300 -0.419 0.000 1.261 566 P CA 0.087 62.473 63.100 -1.190 0.000 0.821 566 P CB 2.598 33.465 31.700 -1.388 0.000 1.013 567 E N 0.045 120.034 120.200 -0.350 0.000 2.375 567 E HA 0.176 4.526 4.350 -0.000 0.000 0.280 567 E C -1.241 175.305 176.600 -0.089 0.000 0.972 567 E CA -0.802 55.545 56.400 -0.089 0.000 0.782 567 E CB 1.955 31.705 29.700 0.084 0.000 1.229 567 E HN -0.018 nan 8.360 nan 0.000 0.439 568 K N 1.295 121.673 120.400 -0.037 0.000 2.430 568 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 568 K C 0.128 176.729 176.600 0.001 0.000 1.063 568 K CA 0.770 57.044 56.287 -0.022 0.000 1.071 568 K CB 0.074 32.556 32.500 -0.029 0.000 0.899 568 K HN 0.543 nan 8.250 nan 0.000 0.473 569 G N 2.446 111.258 108.800 0.021 0.000 2.588 569 G HA2 0.123 4.083 3.960 -0.000 0.000 0.278 569 G HA3 0.123 4.083 3.960 -0.000 0.000 0.278 569 G C 0.748 175.667 174.900 0.032 0.000 1.307 569 G CA -0.417 44.708 45.100 0.041 0.000 1.016 569 G HN 0.747 nan 8.290 nan 0.000 0.503 570 K N -0.511 119.913 120.400 0.040 0.000 2.152 570 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 570 K C 2.791 179.403 176.600 0.021 0.000 1.048 570 K CA 1.700 58.003 56.287 0.027 0.000 0.933 570 K CB -0.126 32.392 32.500 0.030 0.000 0.721 570 K HN 0.474 nan 8.250 nan 0.000 0.447 571 S N -0.616 115.116 115.700 0.054 0.000 2.515 571 S HA 0.019 4.488 4.470 -0.000 0.000 0.231 571 S C 1.498 176.074 174.600 -0.041 0.000 0.987 571 S CA 0.765 59.013 58.200 0.080 0.000 0.936 571 S CB 0.072 63.405 63.200 0.222 0.000 0.766 571 S HN 0.476 nan 8.310 nan 0.000 0.528 572 G N -0.191 108.550 108.800 -0.097 0.000 2.175 572 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 572 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 572 G C -0.126 174.533 174.900 -0.401 0.000 0.982 572 G CA 0.061 44.997 45.100 -0.273 0.000 0.641 572 G HN 0.484 nan 8.290 nan 0.000 0.527 573 F N -0.195 119.755 119.950 0.000 0.000 2.432 573 F HA 0.740 5.267 4.527 -0.000 0.000 0.329 573 F C 0.665 176.459 175.800 -0.010 0.000 1.076 573 F CA -1.313 56.688 58.000 0.002 0.000 1.018 573 F CB 1.229 40.238 39.000 0.014 0.000 1.201 573 F HN 0.036 nan 8.300 nan 0.000 0.489 574 L N 3.386 124.724 121.223 0.192 0.000 2.462 574 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 574 L C -0.398 176.497 176.870 0.041 0.000 1.166 574 L CA 0.106 54.973 54.840 0.045 0.000 0.880 574 L CB 0.143 42.208 42.059 0.009 0.000 1.142 574 L HN 0.429 nan 8.230 nan 0.000 0.473 575 V N 1.521 121.399 119.914 -0.059 0.000 2.914 575 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 575 V C -0.987 174.958 176.094 -0.249 0.000 1.084 575 V CA -1.048 61.231 62.300 -0.036 0.000 0.963 575 V CB 1.469 33.305 31.823 0.021 0.000 1.025 575 V HN 0.754 nan 8.190 nan 0.000 0.432 576 W N 2.046 123.282 121.300 -0.106 0.000 2.390 576 W HA 0.745 5.405 4.660 -0.000 0.000 0.312 576 W C 0.533 176.828 176.519 -0.375 0.000 1.123 576 W CA -0.247 56.947 57.345 -0.251 0.000 1.202 576 W CB 1.365 30.741 29.460 -0.141 0.000 1.251 576 W HN 0.478 nan 8.180 nan 0.000 0.511 577 R N 2.853 122.981 120.500 -0.620 0.000 2.670 577 R HA 0.560 4.900 4.340 -0.000 0.000 0.289 577 R C -1.659 174.086 176.300 -0.927 0.000 0.965 577 R CA -1.283 54.357 56.100 -0.767 0.000 0.899 577 R CB 2.145 31.672 30.300 -1.288 0.000 1.173 577 R HN 0.458 nan 8.270 nan 0.000 0.456 578 Y N 1.454 121.607 120.300 -0.244 0.000 2.373 578 Y HA 0.268 4.818 4.550 -0.000 0.000 0.336 578 Y C -0.525 175.434 175.900 0.097 0.000 0.979 578 Y CA -1.093 57.025 58.100 0.029 0.000 1.080 578 Y CB 1.831 40.356 38.460 0.109 0.000 1.190 578 Y HN 0.328 nan 8.280 nan 0.000 0.446 579 L N 5.090 126.533 121.223 0.367 0.000 2.283 579 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 579 L C -1.465 175.417 176.870 0.020 0.000 1.073 579 L CA -0.251 54.729 54.840 0.233 0.000 0.822 579 L CB -0.054 42.161 42.059 0.260 0.000 1.186 579 L HN 0.538 nan 8.230 nan 0.000 0.436 580 L N 5.763 126.836 121.223 -0.251 0.000 2.331 580 L HA 0.659 4.999 4.340 -0.000 0.000 0.275 580 L C -0.081 176.652 176.870 -0.229 0.000 1.022 580 L CA -0.219 54.400 54.840 -0.368 0.000 0.812 580 L CB 1.667 43.220 42.059 -0.844 0.000 1.257 580 L HN 0.624 nan 8.230 nan 0.000 0.435 581 R N 1.539 121.991 120.500 -0.081 0.000 2.621 581 R HA 0.487 4.826 4.340 -0.000 0.000 0.284 581 R C -0.826 175.436 176.300 -0.063 0.000 0.998 581 R CA -0.896 55.144 56.100 -0.101 0.000 0.895 581 R CB 1.567 31.492 30.300 -0.625 0.000 1.195 581 R HN 0.593 nan 8.270 nan 0.000 0.450 582 R N 1.757 122.115 120.500 -0.236 0.000 2.491 582 R HA 0.029 4.369 4.340 -0.000 0.000 0.283 582 R C -1.002 175.231 176.300 -0.112 0.000 1.072 582 R CA 0.361 56.080 56.100 -0.635 0.000 1.048 582 R CB 0.567 30.470 30.300 -0.661 0.000 0.983 582 R HN 0.496 nan 8.270 nan 0.000 0.450 583 D N 2.726 123.072 120.400 -0.090 0.000 2.586 583 D HA 0.185 4.825 4.640 -0.000 0.000 0.254 583 D C -1.907 174.388 176.300 -0.009 0.000 1.248 583 D CA -0.297 53.729 54.000 0.043 0.000 0.843 583 D CB 0.397 41.284 40.800 0.145 0.000 1.332 583 D HN 0.453 nan 8.370 nan 0.000 0.523 584 D N 1.341 121.718 120.400 -0.040 0.000 2.947 584 D HA 0.154 4.794 4.640 -0.000 0.000 0.224 584 D C 0.163 176.442 176.300 -0.035 0.000 1.230 584 D CA -0.330 53.652 54.000 -0.029 0.000 0.871 584 D CB 2.068 42.836 40.800 -0.053 0.000 1.671 584 D HN -0.015 nan 8.370 nan 0.000 0.507 585 D N 1.343 121.732 120.400 -0.018 0.000 2.224 585 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 585 D C -0.067 176.212 176.300 -0.035 0.000 0.965 585 D CA 0.857 54.843 54.000 -0.022 0.000 0.852 585 D CB 0.422 41.216 40.800 -0.010 0.000 0.947 585 D HN 0.478 nan 8.370 nan 0.000 0.494 586 E N 2.304 122.483 120.200 -0.035 0.000 2.344 586 E HA 0.130 4.480 4.350 -0.000 0.000 0.270 586 E C -2.137 174.395 176.600 -0.113 0.000 1.021 586 E CA -1.425 54.941 56.400 -0.057 0.000 0.887 586 E CB 0.703 30.383 29.700 -0.033 0.000 0.997 586 E HN 0.142 nan 8.360 nan 0.000 0.429 587 P HA 0.027 nan 4.420 nan 0.000 0.274 587 P C 0.048 177.135 177.300 -0.355 0.000 1.231 587 P CA -0.400 62.573 63.100 -0.212 0.000 0.790 587 P CB 0.606 32.200 31.700 -0.177 0.000 0.951 588 G N 2.157 110.595 108.800 -0.603 0.000 2.353 588 G HA2 0.107 4.067 3.960 -0.000 0.000 0.239 588 G HA3 0.107 4.067 3.960 -0.000 0.000 0.239 588 G C -1.700 172.627 174.900 -0.956 0.000 1.295 588 G CA -0.746 43.621 45.100 -1.222 0.000 0.884 588 G HN 0.362 nan 8.290 nan 0.000 0.537 589 P HA -0.042 nan 4.420 nan 0.000 0.226 589 P C 1.155 178.415 177.300 -0.067 0.000 1.153 589 P CA 0.889 63.866 63.100 -0.204 0.000 0.777 589 P CB 0.091 31.784 31.700 -0.012 0.000 0.794 590 W N -0.076 121.270 121.300 0.076 0.000 3.003 590 W HA 0.161 4.821 4.660 0.000 0.000 0.257 590 W C 0.409 176.971 176.519 0.072 0.000 1.308 590 W CA 0.282 57.676 57.345 0.083 0.000 1.529 590 W CB -1.835 27.724 29.460 0.165 0.000 1.115 590 W HN -0.204 nan 8.180 nan 0.000 0.659 591 T N -1.290 113.071 114.554 -0.322 0.000 2.849 591 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 591 T C 1.179 175.840 174.700 -0.064 0.000 1.004 591 T CA -0.465 61.549 62.100 -0.143 0.000 1.021 591 T CB 1.886 70.599 68.868 -0.258 0.000 1.013 591 T HN 0.139 nan 8.240 nan 0.000 0.527 592 K N 0.440 120.831 120.400 -0.016 0.000 2.063 592 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 592 K C 1.875 178.454 176.600 -0.036 0.000 1.048 592 K CA 1.993 58.274 56.287 -0.011 0.000 0.928 592 K CB -0.222 32.280 32.500 0.004 0.000 0.713 592 K HN 0.743 nan 8.250 nan 0.000 0.442 593 E N -0.677 119.489 120.200 -0.058 0.000 2.072 593 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 593 E C 1.958 178.507 176.600 -0.084 0.000 0.985 593 E CA 1.209 57.571 56.400 -0.064 0.000 0.801 593 E CB -0.488 29.171 29.700 -0.068 0.000 0.750 593 E HN 0.477 nan 8.360 nan 0.000 0.452 594 G N 1.324 110.044 108.800 -0.133 0.000 2.418 594 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 594 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 594 G C 1.386 176.232 174.900 -0.090 0.000 1.158 594 G CA 0.804 45.814 45.100 -0.150 0.000 0.771 594 G HN 0.150 nan 8.290 nan 0.000 0.545 595 K N 0.316 120.677 120.400 -0.065 0.000 2.057 595 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 595 K C 2.157 178.739 176.600 -0.029 0.000 1.049 595 K CA 1.405 57.673 56.287 -0.031 0.000 0.931 595 K CB -0.136 32.358 32.500 -0.009 0.000 0.714 595 K HN 0.152 nan 8.250 nan 0.000 0.440 596 D N 0.245 120.626 120.400 -0.032 0.000 2.117 596 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 596 D C 1.888 178.171 176.300 -0.029 0.000 0.987 596 D CA 1.040 55.025 54.000 -0.026 0.000 0.829 596 D CB -0.101 40.685 40.800 -0.024 0.000 0.961 596 D HN 0.132 nan 8.370 nan 0.000 0.460 597 R N 0.253 120.730 120.500 -0.038 0.000 2.075 597 R HA -0.013 4.326 4.340 -0.000 0.000 0.232 597 R C 2.364 178.644 176.300 -0.034 0.000 1.126 597 R CA 0.684 56.762 56.100 -0.036 0.000 0.963 597 R CB -0.251 30.022 30.300 -0.045 0.000 0.858 597 R HN 0.134 nan 8.270 nan 0.000 0.435 598 I N 0.604 121.151 120.570 -0.039 0.000 2.208 598 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 598 I C 2.664 178.762 176.117 -0.032 0.000 1.097 598 I CA 1.524 62.801 61.300 -0.039 0.000 1.363 598 I CB -0.248 37.728 38.000 -0.040 0.000 1.051 598 I HN 0.095 nan 8.210 nan 0.000 0.413 599 K N 0.748 121.132 120.400 -0.026 0.000 2.026 599 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 599 K C 2.416 179.005 176.600 -0.018 0.000 1.048 599 K CA 1.756 58.031 56.287 -0.020 0.000 0.929 599 K CB -0.346 32.145 32.500 -0.015 0.000 0.713 599 K HN 0.241 nan 8.250 nan 0.000 0.439 600 K N 0.338 120.727 120.400 -0.018 0.000 2.057 600 K HA 0.141 4.461 4.320 -0.000 0.000 0.207 600 K C 2.268 178.858 176.600 -0.016 0.000 1.049 600 K CA 1.635 57.913 56.287 -0.015 0.000 0.931 600 K CB -0.696 31.795 32.500 -0.015 0.000 0.714 600 K HN 0.509 nan 8.250 nan 0.000 0.440 601 L N -0.388 120.824 121.223 -0.020 0.000 2.465 601 L HA 0.101 4.441 4.340 -0.000 0.000 0.224 601 L C 1.467 178.322 176.870 -0.024 0.000 1.145 601 L CA 0.809 55.637 54.840 -0.021 0.000 0.834 601 L CB -0.583 41.462 42.059 -0.024 0.000 0.944 601 L HN 0.611 nan 8.230 nan 0.000 0.451 602 G N 1.029 109.814 108.800 -0.025 0.000 2.273 602 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 602 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 602 G C 0.126 175.003 174.900 -0.038 0.000 1.047 602 G CA -0.147 44.938 45.100 -0.025 0.000 0.869 602 G HN 0.247 nan 8.290 nan 0.000 0.502 603 L N 0.041 121.233 121.223 -0.051 0.000 2.380 603 L HA 0.663 5.003 4.340 -0.000 0.000 0.273 603 L C 0.808 177.628 176.870 -0.085 0.000 1.138 603 L CA 0.275 55.066 54.840 -0.081 0.000 0.832 603 L CB 1.527 43.529 42.059 -0.096 0.000 1.124 603 L HN 0.296 nan 8.230 nan 0.000 0.454 604 T N 2.864 117.352 114.554 -0.110 0.000 2.853 604 T HA 0.346 4.696 4.350 -0.000 0.000 0.311 604 T C -0.551 174.052 174.700 -0.162 0.000 1.307 604 T CA -0.825 61.217 62.100 -0.097 0.000 1.019 604 T CB 1.427 70.271 68.868 -0.041 0.000 1.264 604 T HN 0.439 nan 8.240 nan 0.000 0.497 605 M N 4.323 123.819 119.600 -0.172 0.000 2.338 605 M HA 0.168 4.648 4.480 -0.000 0.000 0.360 605 M C 0.011 176.071 176.300 -0.401 0.000 1.547 605 M CA 0.402 55.505 55.300 -0.329 0.000 1.001 605 M CB 0.158 32.544 32.600 -0.356 0.000 2.008 605 M HN 0.443 nan 8.290 nan 0.000 0.464 606 Q N 4.996 124.549 119.800 -0.411 0.000 2.243 606 Q HA 0.305 4.645 4.340 -0.000 0.000 0.252 606 Q C -1.378 174.396 176.000 -0.376 0.000 0.909 606 Q CA -0.174 55.476 55.803 -0.255 0.000 0.922 606 Q CB 0.641 29.313 28.738 -0.111 0.000 1.215 606 Q HN 0.659 nan 8.270 nan 0.000 0.427 607 Y N 0.541 120.898 120.300 0.095 0.000 2.509 607 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 607 Y C -1.972 174.023 175.900 0.157 0.000 1.038 607 Y CA -2.511 55.666 58.100 0.128 0.000 1.089 607 Y CB 0.971 39.580 38.460 0.247 0.000 1.241 607 Y HN 0.488 nan 8.280 nan 0.000 0.468 608 P HA -0.026 nan 4.420 nan 0.000 0.268 608 P C -0.678 176.769 177.300 0.244 0.000 1.208 608 P CA -0.357 62.878 63.100 0.224 0.000 0.777 608 P CB 0.485 32.280 31.700 0.160 0.000 0.875 609 E N 1.241 121.541 120.200 0.167 0.000 2.585 609 E HA 0.157 4.507 4.350 -0.000 0.000 0.252 609 E C 1.110 177.799 176.600 0.148 0.000 0.981 609 E CA 1.001 57.486 56.400 0.141 0.000 0.943 609 E CB -0.845 28.912 29.700 0.096 0.000 0.923 609 E HN 0.725 nan 8.360 nan 0.000 0.486 610 G N 3.733 112.621 108.800 0.146 0.000 2.225 610 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.254 610 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.254 610 G C 0.525 175.514 174.900 0.149 0.000 0.988 610 G CA 0.377 45.549 45.100 0.119 0.000 0.625 610 G HN 0.703 nan 8.290 nan 0.000 0.527 611 Y N 1.250 121.602 120.300 0.087 0.000 2.128 611 Y HA 0.046 4.596 4.550 -0.000 0.000 0.284 611 Y C 2.684 178.607 175.900 0.038 0.000 1.154 611 Y CA 2.441 60.599 58.100 0.097 0.000 1.149 611 Y CB -0.415 38.172 38.460 0.212 0.000 0.976 611 Y HN 0.316 nan 8.280 nan 0.000 0.505 612 L N -0.035 121.168 121.223 -0.034 0.000 2.056 612 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 612 L C 2.557 179.335 176.870 -0.153 0.000 1.078 612 L CA 1.924 56.641 54.840 -0.206 0.000 0.749 612 L CB -0.644 41.337 42.059 -0.130 0.000 0.901 612 L HN 0.294 nan 8.230 nan 0.000 0.433 613 E N 0.430 120.594 120.200 -0.059 0.000 2.077 613 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 613 E C 2.216 178.796 176.600 -0.034 0.000 0.989 613 E CA 1.215 57.597 56.400 -0.029 0.000 0.800 613 E CB 0.005 29.710 29.700 0.008 0.000 0.746 613 E HN 0.433 nan 8.360 nan 0.000 0.452 614 A N 1.188 123.976 122.820 -0.054 0.000 1.865 614 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 614 A C 2.239 179.767 177.584 -0.093 0.000 1.191 614 A CA 1.487 53.491 52.037 -0.055 0.000 0.623 614 A CB -0.852 18.120 19.000 -0.046 0.000 0.826 614 A HN 0.354 nan 8.150 nan 0.000 0.444 615 L N -0.954 120.145 121.223 -0.207 0.000 2.079 615 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 615 L C 3.058 179.899 176.870 -0.049 0.000 1.081 615 L CA 1.070 55.803 54.840 -0.179 0.000 0.752 615 L CB -0.509 41.356 42.059 -0.323 0.000 0.896 615 L HN 0.478 nan 8.230 nan 0.000 0.433 616 A N -0.186 122.608 122.820 -0.042 0.000 1.969 616 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 616 A C 2.035 179.701 177.584 0.136 0.000 1.169 616 A CA 1.439 53.496 52.037 0.033 0.000 0.635 616 A CB -0.412 18.587 19.000 -0.002 0.000 0.810 616 A HN 0.409 nan 8.150 nan 0.000 0.445 617 N N 0.672 119.440 118.700 0.114 0.000 2.106 617 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 617 N C 1.972 177.477 175.510 -0.008 0.000 1.029 617 N CA 1.578 54.711 53.050 0.137 0.000 0.848 617 N CB -0.613 37.922 38.487 0.079 0.000 1.007 617 N HN 0.435 nan 8.380 nan 0.000 0.423 618 A N 0.426 123.239 122.820 -0.012 0.000 1.883 618 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 618 A C 2.058 179.604 177.584 -0.063 0.000 1.186 618 A CA 1.761 53.770 52.037 -0.047 0.000 0.624 618 A CB -0.983 17.999 19.000 -0.031 0.000 0.822 618 A HN 0.411 nan 8.150 nan 0.000 0.444 619 H N -1.438 117.604 119.070 -0.047 0.000 2.395 619 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 619 H C 2.014 177.343 175.328 0.002 0.000 1.070 619 H CA 1.753 57.788 56.048 -0.021 0.000 1.356 619 H CB -0.129 29.640 29.762 0.011 0.000 1.401 619 H HN 0.843 nan 8.280 nan 0.000 0.524 620 H N -2.214 116.877 119.070 0.034 0.000 2.462 620 H HA -0.099 4.457 4.556 -0.000 0.000 0.292 620 H C 2.000 177.137 175.328 -0.319 0.000 1.049 620 H CA 1.365 57.368 56.048 -0.076 0.000 1.334 620 H CB -0.219 29.530 29.762 -0.021 0.000 1.404 620 H HN 0.720 nan 8.280 nan 0.000 0.544 621 H N -1.094 117.665 119.070 -0.518 0.000 2.470 621 H HA 0.007 4.562 4.556 -0.000 0.000 0.289 621 H C 2.312 177.470 175.328 -0.283 0.000 1.033 621 H CA 1.480 57.297 56.048 -0.385 0.000 1.331 621 H CB -1.703 27.915 29.762 -0.240 0.000 1.414 621 H HN 0.904 nan 8.280 nan 0.000 0.545 622 H N -1.054 117.840 119.070 -0.293 0.000 2.395 622 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 622 H C 1.631 176.776 175.328 -0.306 0.000 1.070 622 H CA 0.801 56.666 56.048 -0.304 0.000 1.356 622 H CB -0.662 28.829 29.762 -0.452 0.000 1.401 622 H HN 0.782 nan 8.280 nan 0.000 0.524 623 H N 0.969 119.855 119.070 -0.307 0.000 3.761 623 H HA 0.097 4.653 4.556 -0.000 0.000 0.261 623 H C -0.389 174.794 175.328 -0.241 0.000 1.143 623 H CA 0.383 56.301 56.048 -0.216 0.000 1.239 623 H CB -0.848 28.840 29.762 -0.123 0.000 1.344 623 H HN 0.676 nan 8.280 nan 0.000 0.733 624 H N 0.000 119.090 119.070 0.034 0.000 2.539 624 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 624 H CA 0.000 56.060 56.048 0.020 0.000 1.023 624 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 624 H HN 0.000 nan 8.280 nan 0.000 0.496