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 3dqg_1_B DATA FIRST_RESID 418 DATA SEQUENCE DVTPLSLGIE TLGGIMTKLI TRNTTIPTKK SQVFSTAADG QTQVQIKVFQ DATA SEQUENCE GEREMATSNK LLGQFSLVGI PPAPRGVPQV EVTFDIDANG IVNVSARDRG DATA SEQUENCE TGKEQQIVIQ SSGGLSKDQI ENMIKEAEKN AAEDAKRKEL VEVINQAE 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 418 D HA 0.000 nan 4.640 nan 0.000 0.175 418 D C 0.000 176.310 176.300 0.017 0.000 2.045 418 D CA 0.000 54.008 54.000 0.013 0.000 0.868 418 D CB 0.000 40.807 40.800 0.013 0.000 0.688 419 V N -2.910 117.015 119.914 0.018 0.000 2.962 419 V HA 0.905 5.025 4.120 0.000 0.000 0.313 419 V C 0.061 176.171 176.094 0.026 0.000 1.099 419 V CA -0.407 61.906 62.300 0.022 0.000 0.971 419 V CB 1.376 33.210 31.823 0.019 0.000 1.028 419 V HN 1.038 nan 8.190 nan 0.000 0.430 420 T N 1.066 115.639 114.554 0.032 0.000 2.870 420 T HA 0.391 4.741 4.350 0.000 0.000 0.300 420 T C -1.245 173.475 174.700 0.034 0.000 0.989 420 T CA -0.593 61.530 62.100 0.039 0.000 1.139 420 T CB 1.088 69.987 68.868 0.051 0.000 0.920 420 T HN 0.765 nan 8.240 nan 0.000 0.537 421 P HA 0.173 nan 4.420 nan 0.000 0.221 421 P C 0.098 177.418 177.300 0.033 0.000 1.155 421 P CA 0.396 63.514 63.100 0.030 0.000 0.812 421 P CB 0.390 32.107 31.700 0.029 0.000 0.801 422 L N -1.190 120.058 121.223 0.043 0.000 2.393 422 L HA 0.332 4.672 4.340 0.000 0.000 0.260 422 L C 0.208 177.112 176.870 0.057 0.000 1.002 422 L CA -1.009 53.859 54.840 0.047 0.000 0.818 422 L CB 2.185 44.277 42.059 0.054 0.000 1.369 422 L HN -0.310 nan 8.230 nan 0.000 0.412 423 S N 1.643 117.373 115.700 0.050 0.000 2.566 423 S HA 0.450 4.920 4.470 0.000 0.000 0.280 423 S C -0.385 174.266 174.600 0.085 0.000 1.343 423 S CA -0.150 58.080 58.200 0.051 0.000 1.036 423 S CB 0.295 63.513 63.200 0.030 0.000 0.866 423 S HN 0.277 nan 8.310 nan 0.000 0.526 424 L N 1.343 122.617 121.223 0.086 0.000 2.408 424 L HA 0.797 5.137 4.340 0.000 0.000 0.268 424 L C 0.477 177.348 176.870 0.001 0.000 0.986 424 L CA -0.333 54.610 54.840 0.172 0.000 0.820 424 L CB 2.130 44.384 42.059 0.325 0.000 1.303 424 L HN 0.869 nan 8.230 nan 0.000 0.411 425 G N 2.231 111.082 108.800 0.084 0.000 2.570 425 G HA2 0.618 4.578 3.960 0.000 0.000 0.310 425 G HA3 0.618 4.578 3.960 0.000 0.000 0.310 425 G C -1.779 173.209 174.900 0.147 0.000 1.266 425 G CA -0.541 44.472 45.100 -0.144 0.000 0.825 425 G HN 0.664 nan 8.290 nan 0.000 0.483 426 I N -2.376 118.227 120.570 0.056 0.000 2.892 426 I HA 0.778 4.948 4.170 0.000 0.000 0.306 426 I C -0.416 175.757 176.117 0.095 0.000 1.078 426 I CA -1.003 60.358 61.300 0.102 0.000 1.032 426 I CB 2.579 40.532 38.000 -0.078 0.000 1.229 426 I HN 0.558 nan 8.210 nan 0.000 0.435 427 E N 2.956 123.264 120.200 0.180 0.000 2.290 427 E HA 0.318 4.668 4.350 0.000 0.000 0.277 427 E C -0.640 175.949 176.600 -0.019 0.000 1.035 427 E CA -0.343 56.122 56.400 0.109 0.000 0.873 427 E CB 0.910 30.754 29.700 0.240 0.000 1.029 427 E HN 0.797 nan 8.360 nan 0.000 0.419 428 T N 1.396 115.936 114.554 -0.023 0.000 2.938 428 T HA 0.309 4.659 4.350 0.000 0.000 0.285 428 T C 0.173 174.873 174.700 -0.000 0.000 1.028 428 T CA -1.052 61.035 62.100 -0.023 0.000 1.005 428 T CB 0.873 69.760 68.868 0.031 0.000 1.157 428 T HN 0.436 nan 8.240 nan 0.000 0.550 429 L N 1.700 122.930 121.223 0.011 0.000 2.693 429 L HA 0.302 4.643 4.340 0.000 0.000 0.292 429 L C 1.429 178.301 176.870 0.004 0.000 1.243 429 L CA 2.381 57.227 54.840 0.010 0.000 0.903 429 L CB -0.850 41.221 42.059 0.020 0.000 1.160 429 L HN 1.333 nan 8.230 nan 0.000 0.496 430 G N 2.385 111.184 108.800 -0.002 0.000 2.159 430 G HA2 -0.025 3.935 3.960 0.000 0.000 0.256 430 G HA3 -0.025 3.935 3.960 0.000 0.000 0.256 430 G C 1.125 176.013 174.900 -0.020 0.000 0.977 430 G CA 0.449 45.544 45.100 -0.008 0.000 0.652 430 G HN 2.231 nan 8.290 nan 0.000 0.531 431 G N -1.028 107.757 108.800 -0.024 0.000 2.160 431 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 431 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 431 G C 0.261 175.117 174.900 -0.074 0.000 1.022 431 G CA 0.285 45.354 45.100 -0.051 0.000 0.741 431 G HN 1.183 nan 8.290 nan 0.000 0.508 432 I N 0.473 121.016 120.570 -0.045 0.000 2.441 432 I HA 0.327 4.497 4.170 0.000 0.000 0.287 432 I C 0.969 177.058 176.117 -0.047 0.000 1.049 432 I CA -0.783 60.492 61.300 -0.041 0.000 1.381 432 I CB 1.159 39.154 38.000 -0.008 0.000 1.409 432 I HN 0.231 nan 8.210 nan 0.000 0.523 433 M N 6.896 126.457 119.600 -0.064 0.000 2.341 433 M HA 0.139 4.619 4.480 0.000 0.000 0.336 433 M C -0.285 176.013 176.300 -0.005 0.000 1.489 433 M CA 0.425 55.697 55.300 -0.047 0.000 1.278 433 M CB -0.208 32.349 32.600 -0.072 0.000 1.657 433 M HN 0.459 nan 8.290 nan 0.000 0.455 434 T N 6.412 120.977 114.554 0.019 0.000 2.747 434 T HA 0.285 4.635 4.350 0.000 0.000 0.301 434 T C -0.066 174.638 174.700 0.006 0.000 0.952 434 T CA -0.548 61.580 62.100 0.047 0.000 0.983 434 T CB -0.025 68.928 68.868 0.141 0.000 0.930 434 T HN 0.539 nan 8.240 nan 0.000 0.494 435 K N 3.295 123.687 120.400 -0.012 0.000 2.368 435 K HA 0.229 4.549 4.320 0.000 0.000 0.282 435 K C 0.450 176.983 176.600 -0.111 0.000 1.035 435 K CA -0.384 55.866 56.287 -0.061 0.000 0.973 435 K CB 0.993 33.473 32.500 -0.033 0.000 0.957 435 K HN 0.380 nan 8.250 nan 0.000 0.474 436 L N 3.175 124.237 121.223 -0.269 0.000 2.316 436 L HA 0.209 4.549 4.340 0.000 0.000 0.207 436 L C 0.374 177.130 176.870 -0.189 0.000 1.070 436 L CA 0.766 55.418 54.840 -0.313 0.000 0.820 436 L CB 0.423 42.043 42.059 -0.731 0.000 0.992 436 L HN 0.540 nan 8.230 nan 0.000 0.466 437 I N -0.693 119.782 120.570 -0.160 0.000 2.439 437 I HA 0.220 4.390 4.170 0.000 0.000 0.285 437 I C -0.464 175.648 176.117 -0.008 0.000 1.021 437 I CA -0.392 60.888 61.300 -0.033 0.000 1.091 437 I CB 1.704 39.734 38.000 0.050 0.000 1.242 437 I HN -0.117 nan 8.210 nan 0.000 0.439 438 T N 4.945 119.497 114.554 -0.002 0.000 2.899 438 T HA 0.199 4.549 4.350 0.000 0.000 0.295 438 T C 0.419 175.130 174.700 0.019 0.000 1.033 438 T CA -0.472 61.631 62.100 0.005 0.000 1.084 438 T CB 0.778 69.646 68.868 0.000 0.000 0.979 438 T HN 0.540 nan 8.240 nan 0.000 0.532 439 R N 1.954 122.466 120.500 0.021 0.000 2.619 439 R HA -0.129 4.211 4.340 0.000 0.000 0.268 439 R C 0.505 176.818 176.300 0.021 0.000 0.990 439 R CA 0.662 56.777 56.100 0.025 0.000 1.092 439 R CB -0.196 30.117 30.300 0.022 0.000 0.935 439 R HN 0.798 nan 8.270 nan 0.000 0.415 440 N N 0.922 119.636 118.700 0.023 0.000 2.901 440 N HA -0.146 4.594 4.740 0.000 0.000 0.248 440 N C -1.444 174.078 175.510 0.019 0.000 1.044 440 N CA 1.549 54.610 53.050 0.019 0.000 0.847 440 N CB -0.995 37.501 38.487 0.015 0.000 1.127 440 N HN 0.686 nan 8.380 nan 0.000 0.562 441 T N 0.827 115.396 114.554 0.024 0.000 2.869 441 T HA 0.331 4.681 4.350 0.000 0.000 0.295 441 T C 0.729 175.444 174.700 0.025 0.000 0.987 441 T CA 0.328 62.442 62.100 0.024 0.000 1.109 441 T CB 0.785 69.670 68.868 0.029 0.000 0.932 441 T HN 0.350 nan 8.240 nan 0.000 0.518 442 T N 1.740 116.307 114.554 0.022 0.000 2.926 442 T HA 0.375 4.725 4.350 0.000 0.000 0.307 442 T C 0.002 174.717 174.700 0.025 0.000 1.059 442 T CA -0.759 61.354 62.100 0.021 0.000 1.122 442 T CB 0.142 69.020 68.868 0.017 0.000 0.972 442 T HN 0.201 nan 8.240 nan 0.000 0.545 443 I N 4.258 124.842 120.570 0.024 0.000 2.460 443 I HA 0.470 4.640 4.170 0.000 0.000 0.298 443 I C -1.789 174.340 176.117 0.020 0.000 0.989 443 I CA -3.205 58.110 61.300 0.026 0.000 1.173 443 I CB 1.076 39.091 38.000 0.025 0.000 1.338 443 I HN 0.634 nan 8.210 nan 0.000 0.456 444 P HA 0.303 nan 4.420 nan 0.000 0.274 444 P C -0.442 176.876 177.300 0.030 0.000 1.237 444 P CA -0.125 62.990 63.100 0.025 0.000 0.793 444 P CB 1.337 33.049 31.700 0.020 0.000 0.977 445 T N -0.345 114.233 114.554 0.040 0.000 2.802 445 T HA 0.474 4.824 4.350 0.000 0.000 0.311 445 T C -1.832 172.905 174.700 0.062 0.000 1.405 445 T CA -0.709 61.419 62.100 0.046 0.000 1.016 445 T CB 1.402 70.300 68.868 0.049 0.000 1.352 445 T HN 0.503 nan 8.240 nan 0.000 0.498 446 K N 2.443 122.881 120.400 0.063 0.000 2.525 446 K HA 0.534 4.854 4.320 0.000 0.000 0.254 446 K C -1.746 174.903 176.600 0.081 0.000 0.934 446 K CA -0.788 55.548 56.287 0.083 0.000 0.802 446 K CB 1.485 34.025 32.500 0.066 0.000 1.295 446 K HN 0.513 nan 8.250 nan 0.000 0.433 447 K N 1.540 122.006 120.400 0.111 0.000 2.498 447 K HA 0.443 4.763 4.320 0.000 0.000 0.254 447 K C -1.146 175.519 176.600 0.109 0.000 0.933 447 K CA -0.809 55.526 56.287 0.079 0.000 0.806 447 K CB 2.192 34.717 32.500 0.041 0.000 1.301 447 K HN 0.621 nan 8.250 nan 0.000 0.432 448 S N 1.080 116.827 115.700 0.078 0.000 2.568 448 S HA 0.567 5.037 4.470 0.000 0.000 0.293 448 S C -1.153 173.477 174.600 0.051 0.000 1.089 448 S CA -0.745 57.514 58.200 0.099 0.000 0.945 448 S CB 2.486 65.735 63.200 0.082 0.000 1.077 448 S HN 0.540 nan 8.310 nan 0.000 0.485 449 Q N 1.105 120.946 119.800 0.069 0.000 2.353 449 Q HA 0.566 4.907 4.340 0.000 0.000 0.275 449 Q C -2.067 173.831 176.000 -0.171 0.000 1.029 449 Q CA -0.579 55.160 55.803 -0.107 0.000 0.848 449 Q CB 1.550 30.172 28.738 -0.194 0.000 1.390 449 Q HN 0.487 nan 8.270 nan 0.000 0.401 450 V N 4.156 123.889 119.914 -0.303 0.000 2.509 450 V HA 0.538 4.659 4.120 0.000 0.000 0.284 450 V C -0.653 175.150 176.094 -0.484 0.000 1.047 450 V CA 0.056 62.233 62.300 -0.206 0.000 0.952 450 V CB 0.626 32.381 31.823 -0.113 0.000 0.988 450 V HN 0.621 nan 8.190 nan 0.000 0.469 451 F N 1.771 121.729 119.950 0.013 0.000 2.654 451 F HA 0.749 5.276 4.527 0.000 0.000 0.334 451 F C 0.484 176.288 175.800 0.006 0.000 1.078 451 F CA -0.397 57.608 58.000 0.007 0.000 0.986 451 F CB 2.223 41.228 39.000 0.008 0.000 1.362 451 F HN 0.479 nan 8.300 nan 0.000 0.498 452 S N -1.131 114.691 115.700 0.204 0.000 2.851 452 S HA 0.638 5.108 4.470 0.000 0.000 0.313 452 S C -0.995 173.662 174.600 0.095 0.000 1.163 452 S CA -0.525 57.743 58.200 0.112 0.000 0.850 452 S CB 1.208 64.444 63.200 0.061 0.000 1.245 452 S HN 0.717 nan 8.310 nan 0.000 0.558 453 T N 0.095 114.683 114.554 0.057 0.000 2.913 453 T HA 0.669 5.019 4.350 0.000 0.000 0.287 453 T C 0.812 175.532 174.700 0.033 0.000 1.008 453 T CA -0.134 61.988 62.100 0.038 0.000 1.067 453 T CB 1.239 70.122 68.868 0.025 0.000 0.996 453 T HN 0.750 nan 8.240 nan 0.000 0.513 454 A N 1.039 123.873 122.820 0.024 0.000 2.195 454 A HA 0.680 5.000 4.320 0.000 0.000 0.210 454 A C 1.171 178.763 177.584 0.014 0.000 1.165 454 A CA 0.213 52.262 52.037 0.020 0.000 0.806 454 A CB -0.275 18.734 19.000 0.016 0.000 0.847 454 A HN 1.281 nan 8.150 nan 0.000 0.482 455 A N 0.078 122.905 122.820 0.011 0.000 2.386 455 A HA 0.579 4.899 4.320 0.000 0.000 0.311 455 A C -1.469 176.120 177.584 0.009 0.000 1.068 455 A CA -0.683 51.359 52.037 0.008 0.000 0.743 455 A CB 0.688 19.691 19.000 0.005 0.000 1.258 455 A HN 0.100 nan 8.150 nan 0.000 0.429 456 D N 1.056 121.460 120.400 0.007 0.000 2.458 456 D HA 0.384 5.025 4.640 0.000 0.000 0.243 456 D C 1.355 177.659 176.300 0.007 0.000 1.146 456 D CA 2.058 56.062 54.000 0.007 0.000 0.877 456 D CB 0.721 41.525 40.800 0.006 0.000 1.176 456 D HN 1.319 nan 8.370 nan 0.000 0.461 457 G N 2.393 111.197 108.800 0.007 0.000 2.153 457 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 457 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 457 G C 0.387 175.291 174.900 0.006 0.000 0.994 457 G CA 0.463 45.567 45.100 0.007 0.000 0.698 457 G HN 0.640 nan 8.290 nan 0.000 0.521 458 Q N 0.386 120.190 119.800 0.007 0.000 2.289 458 Q HA 0.442 4.782 4.340 0.000 0.000 0.273 458 Q C 1.672 177.676 176.000 0.006 0.000 1.029 458 Q CA 0.917 56.724 55.803 0.006 0.000 0.896 458 Q CB 0.410 29.152 28.738 0.006 0.000 1.182 458 Q HN 0.534 nan 8.270 nan 0.000 0.385 459 T N 0.258 114.815 114.554 0.004 0.000 3.023 459 T HA 0.196 4.546 4.350 0.000 0.000 0.253 459 T C 0.089 174.791 174.700 0.004 0.000 1.038 459 T CA -0.082 62.021 62.100 0.005 0.000 0.962 459 T CB 0.415 69.286 68.868 0.005 0.000 1.018 459 T HN 0.616 nan 8.240 nan 0.000 0.521 460 Q N 1.049 120.848 119.800 -0.002 0.000 2.389 460 Q HA 0.666 5.006 4.340 0.000 0.000 0.277 460 Q C -1.509 174.478 176.000 -0.021 0.000 1.082 460 Q CA -1.254 54.543 55.803 -0.009 0.000 0.810 460 Q CB 3.312 32.044 28.738 -0.010 0.000 1.374 460 Q HN 0.286 nan 8.270 nan 0.000 0.422 461 V N -1.416 118.474 119.914 -0.039 0.000 2.735 461 V HA 0.603 4.723 4.120 0.000 0.000 0.310 461 V C -1.043 174.977 176.094 -0.123 0.000 1.061 461 V CA -0.859 61.400 62.300 -0.069 0.000 0.913 461 V CB 1.869 33.654 31.823 -0.064 0.000 1.005 461 V HN 0.867 nan 8.190 nan 0.000 0.428 462 Q N 2.710 122.425 119.800 -0.143 0.000 2.333 462 Q HA 0.662 5.002 4.340 0.000 0.000 0.265 462 Q C -1.540 174.293 176.000 -0.279 0.000 0.989 462 Q CA -0.760 54.923 55.803 -0.200 0.000 0.842 462 Q CB 1.713 30.378 28.738 -0.123 0.000 1.262 462 Q HN 0.827 nan 8.270 nan 0.000 0.451 463 I N 4.132 124.405 120.570 -0.495 0.000 2.312 463 I HA 0.242 4.412 4.170 0.000 0.000 0.291 463 I C -0.324 175.571 176.117 -0.370 0.000 1.031 463 I CA 0.138 61.113 61.300 -0.541 0.000 1.293 463 I CB 1.169 38.568 38.000 -1.001 0.000 1.403 463 I HN 0.402 nan 8.210 nan 0.000 0.484 464 K N 5.476 125.755 120.400 -0.202 0.000 2.425 464 K HA 0.558 4.878 4.320 0.000 0.000 0.259 464 K C -1.156 175.328 176.600 -0.194 0.000 0.978 464 K CA -0.676 55.485 56.287 -0.209 0.000 0.883 464 K CB 1.913 34.342 32.500 -0.119 0.000 1.110 464 K HN 0.265 nan 8.250 nan 0.000 0.436 465 V N 4.964 124.742 119.914 -0.226 0.000 2.406 465 V HA 0.351 4.472 4.120 0.000 0.000 0.272 465 V C -0.480 175.461 176.094 -0.255 0.000 1.043 465 V CA -0.378 61.887 62.300 -0.057 0.000 0.915 465 V CB -0.048 31.766 31.823 -0.016 0.000 0.988 465 V HN 0.517 nan 8.190 nan 0.000 0.466 466 F N 2.767 122.797 119.950 0.132 0.000 2.538 466 F HA 0.598 5.125 4.527 0.000 0.000 0.325 466 F C 0.179 176.040 175.800 0.101 0.000 1.066 466 F CA -0.578 57.473 58.000 0.085 0.000 0.946 466 F CB 1.961 40.990 39.000 0.048 0.000 1.199 466 F HN 0.379 nan 8.300 nan 0.000 0.473 467 Q N 1.684 121.667 119.800 0.305 0.000 2.321 467 Q HA 0.661 5.001 4.340 0.000 0.000 0.270 467 Q C -0.619 175.475 176.000 0.157 0.000 1.032 467 Q CA -0.493 55.424 55.803 0.191 0.000 0.784 467 Q CB 2.116 30.936 28.738 0.135 0.000 1.264 467 Q HN 0.984 nan 8.270 nan 0.000 0.448 468 G N 2.232 111.098 108.800 0.109 0.000 2.369 468 G HA2 -0.059 3.901 3.960 0.000 0.000 0.307 468 G HA3 -0.059 3.901 3.960 0.000 0.000 0.307 468 G C -0.559 174.365 174.900 0.039 0.000 1.327 468 G CA -0.543 44.597 45.100 0.066 0.000 0.963 468 G HN 0.519 nan 8.290 nan 0.000 0.590 469 E N -0.136 120.075 120.200 0.019 0.000 2.460 469 E HA 0.093 4.444 4.350 0.000 0.000 0.200 469 E C 1.145 177.739 176.600 -0.011 0.000 1.011 469 E CA 0.070 56.474 56.400 0.006 0.000 0.912 469 E CB 0.257 29.961 29.700 0.007 0.000 0.953 469 E HN 0.450 nan 8.360 nan 0.000 0.494 470 R N 1.313 121.798 120.500 -0.024 0.000 2.491 470 R HA 0.087 4.428 4.340 0.000 0.000 0.283 470 R C 1.097 177.361 176.300 -0.060 0.000 1.072 470 R CA 0.060 56.133 56.100 -0.045 0.000 1.048 470 R CB 0.783 31.046 30.300 -0.061 0.000 0.983 470 R HN 0.156 nan 8.270 nan 0.000 0.450 471 E N 2.173 122.342 120.200 -0.052 0.000 2.274 471 E HA -0.053 4.297 4.350 0.000 0.000 0.194 471 E C 0.048 176.600 176.600 -0.081 0.000 0.996 471 E CA 0.671 57.039 56.400 -0.053 0.000 0.840 471 E CB 0.365 30.044 29.700 -0.036 0.000 0.772 471 E HN 0.348 nan 8.360 nan 0.000 0.491 472 M N 0.776 120.316 119.600 -0.099 0.000 2.201 472 M HA 0.151 4.632 4.480 0.000 0.000 0.345 472 M C 0.920 177.079 176.300 -0.235 0.000 1.352 472 M CA -0.141 55.080 55.300 -0.131 0.000 1.218 472 M CB 0.893 33.431 32.600 -0.102 0.000 1.512 472 M HN 0.066 nan 8.290 nan 0.000 0.447 473 A N 3.266 125.900 122.820 -0.310 0.000 1.903 473 A HA -0.190 4.130 4.320 0.000 0.000 0.219 473 A C 1.987 178.917 177.584 -1.089 0.000 1.191 473 A CA 2.745 54.397 52.037 -0.641 0.000 0.638 473 A CB -0.954 17.712 19.000 -0.556 0.000 0.823 473 A HN 0.808 nan 8.150 nan 0.000 0.451 474 T N -3.425 110.718 114.554 -0.685 0.000 3.113 474 T HA 0.027 4.377 4.350 0.000 0.000 0.263 474 T C 1.544 176.098 174.700 -0.243 0.000 1.143 474 T CA 1.404 63.222 62.100 -0.470 0.000 1.090 474 T CB -0.250 68.531 68.868 -0.144 0.000 0.922 474 T HN 0.241 nan 8.240 nan 0.000 0.521 475 S N 1.360 116.920 115.700 -0.233 0.000 2.562 475 S HA 0.161 4.631 4.470 0.000 0.000 0.221 475 S C 0.837 175.391 174.600 -0.078 0.000 0.975 475 S CA -0.348 57.785 58.200 -0.112 0.000 0.918 475 S CB -0.212 62.936 63.200 -0.087 0.000 0.772 475 S HN 0.554 nan 8.310 nan 0.000 0.531 476 N N 1.828 120.442 118.700 -0.143 0.000 2.476 476 N HA 0.194 4.935 4.740 0.000 0.000 0.287 476 N C -0.125 175.528 175.510 0.240 0.000 1.262 476 N CA -0.267 52.797 53.050 0.023 0.000 0.980 476 N CB 0.340 38.832 38.487 0.008 0.000 1.163 476 N HN 0.111 nan 8.380 nan 0.000 0.592 477 K N 1.104 121.679 120.400 0.291 0.000 2.227 477 K HA 0.232 4.553 4.320 0.000 0.000 0.280 477 K C -0.784 175.983 176.600 0.279 0.000 1.041 477 K CA -0.544 55.892 56.287 0.250 0.000 0.905 477 K CB 0.493 33.073 32.500 0.133 0.000 1.068 477 K HN 0.298 nan 8.250 nan 0.000 0.470 478 L N 6.402 127.702 121.223 0.128 0.000 2.369 478 L HA 0.138 4.478 4.340 0.000 0.000 0.279 478 L C 0.137 176.905 176.870 -0.171 0.000 1.108 478 L CA 0.433 55.088 54.840 -0.308 0.000 0.852 478 L CB 0.512 42.380 42.059 -0.319 0.000 1.169 478 L HN 0.840 nan 8.230 nan 0.000 0.452 479 L N 4.736 125.844 121.223 -0.191 0.000 2.515 479 L HA 0.485 4.825 4.340 0.000 0.000 0.223 479 L C 0.903 177.711 176.870 -0.103 0.000 1.079 479 L CA 0.302 55.084 54.840 -0.097 0.000 0.857 479 L CB -0.019 42.011 42.059 -0.049 0.000 1.050 479 L HN 0.793 nan 8.230 nan 0.000 0.476 480 G N -0.286 108.431 108.800 -0.139 0.000 2.601 480 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 480 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 480 G C -2.021 172.845 174.900 -0.056 0.000 1.456 480 G CA -0.268 44.794 45.100 -0.064 0.000 0.804 480 G HN -0.120 nan 8.290 nan 0.000 0.499 481 Q N -0.316 119.510 119.800 0.043 0.000 2.313 481 Q HA 0.625 4.965 4.340 0.000 0.000 0.255 481 Q C -1.793 174.296 176.000 0.149 0.000 0.944 481 Q CA -0.895 54.915 55.803 0.012 0.000 0.881 481 Q CB 1.723 30.425 28.738 -0.060 0.000 1.375 481 Q HN 1.019 nan 8.270 nan 0.000 0.422 482 F N -0.422 119.484 119.950 -0.073 0.000 2.686 482 F HA 0.838 5.365 4.527 0.000 0.000 0.311 482 F C -1.468 174.307 175.800 -0.041 0.000 1.128 482 F CA -0.818 57.149 58.000 -0.055 0.000 0.946 482 F CB 1.564 40.529 39.000 -0.059 0.000 1.336 482 F HN 0.256 nan 8.300 nan 0.000 0.457 483 S N 1.367 117.092 115.700 0.042 0.000 2.566 483 S HA 0.732 5.202 4.470 0.000 0.000 0.298 483 S C -1.173 173.455 174.600 0.048 0.000 1.083 483 S CA -0.792 57.375 58.200 -0.054 0.000 0.978 483 S CB 1.804 64.994 63.200 -0.016 0.000 1.073 483 S HN 0.637 nan 8.310 nan 0.000 0.491 484 L N 3.023 124.241 121.223 -0.009 0.000 2.287 484 L HA 0.644 4.984 4.340 0.000 0.000 0.287 484 L C -0.241 176.640 176.870 0.018 0.000 1.022 484 L CA -0.731 54.132 54.840 0.038 0.000 0.814 484 L CB 1.349 43.428 42.059 0.033 0.000 1.217 484 L HN 0.509 nan 8.230 nan 0.000 0.420 485 V N -0.457 119.474 119.914 0.028 0.000 3.103 485 V HA 0.862 4.982 4.120 0.000 0.000 0.318 485 V C 0.763 176.869 176.094 0.019 0.000 1.114 485 V CA -0.129 62.181 62.300 0.018 0.000 1.020 485 V CB 1.411 33.244 31.823 0.017 0.000 1.085 485 V HN 0.905 nan 8.190 nan 0.000 0.446 486 G N 1.186 109.995 108.800 0.014 0.000 2.273 486 G HA2 -0.221 3.740 3.960 0.000 0.000 0.280 486 G HA3 -0.221 3.740 3.960 0.000 0.000 0.280 486 G C -0.143 174.766 174.900 0.016 0.000 1.047 486 G CA 0.538 45.646 45.100 0.014 0.000 0.869 486 G HN 1.009 nan 8.290 nan 0.000 0.502 487 I N 0.973 121.552 120.570 0.015 0.000 2.533 487 I HA 0.176 4.346 4.170 0.000 0.000 0.284 487 I C -1.596 174.529 176.117 0.014 0.000 1.109 487 I CA -1.963 59.347 61.300 0.017 0.000 1.412 487 I CB 0.820 38.831 38.000 0.017 0.000 1.396 487 I HN -0.068 nan 8.210 nan 0.000 0.543 488 P HA 0.064 nan 4.420 nan 0.000 0.264 488 P C -2.324 174.982 177.300 0.011 0.000 1.193 488 P CA -0.774 62.333 63.100 0.012 0.000 0.763 488 P CB -0.261 31.446 31.700 0.012 0.000 0.810 489 P HA 0.205 nan 4.420 nan 0.000 0.264 489 P C -0.814 176.491 177.300 0.009 0.000 1.193 489 P CA 0.531 63.637 63.100 0.009 0.000 0.763 489 P CB 0.406 32.111 31.700 0.007 0.000 0.810 490 A N 4.598 127.424 122.820 0.010 0.000 2.609 490 A HA 0.729 5.049 4.320 0.000 0.000 0.291 490 A C -2.984 174.606 177.584 0.010 0.000 1.096 490 A CA -1.733 50.310 52.037 0.010 0.000 0.684 490 A CB 0.664 19.671 19.000 0.012 0.000 1.282 490 A HN 0.244 nan 8.150 nan 0.000 0.412 491 P HA 0.235 nan 4.420 nan 0.000 0.269 491 P C -0.441 176.865 177.300 0.011 0.000 1.209 491 P CA -0.163 62.942 63.100 0.009 0.000 0.776 491 P CB 0.319 32.024 31.700 0.007 0.000 0.876 492 R N 1.842 122.348 120.500 0.011 0.000 2.638 492 R HA 0.213 4.553 4.340 0.000 0.000 0.268 492 R C 0.934 177.244 176.300 0.016 0.000 1.006 492 R CA 0.414 56.522 56.100 0.015 0.000 1.088 492 R CB -1.158 29.151 30.300 0.014 0.000 0.950 492 R HN 0.767 nan 8.270 nan 0.000 0.419 493 G N 1.117 109.930 108.800 0.021 0.000 2.179 493 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 493 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 493 G C 0.536 175.446 174.900 0.017 0.000 0.977 493 G CA 0.253 45.365 45.100 0.021 0.000 0.641 493 G HN 0.458 nan 8.290 nan 0.000 0.533 494 V N 1.127 121.051 119.914 0.016 0.000 2.374 494 V HA 0.105 4.226 4.120 0.000 0.000 0.241 494 V C -0.463 175.641 176.094 0.017 0.000 1.034 494 V CA 1.648 63.956 62.300 0.013 0.000 1.037 494 V CB -0.862 30.968 31.823 0.011 0.000 0.682 494 V HN 0.318 nan 8.190 nan 0.000 0.463 495 P HA 0.085 nan 4.420 nan 0.000 0.268 495 P C -0.619 176.702 177.300 0.035 0.000 1.208 495 P CA 0.541 63.658 63.100 0.028 0.000 0.777 495 P CB 0.186 31.905 31.700 0.031 0.000 0.875 496 Q N 0.730 120.552 119.800 0.036 0.000 2.381 496 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 496 Q C -1.240 174.798 176.000 0.062 0.000 1.030 496 Q CA -0.691 55.136 55.803 0.041 0.000 0.772 496 Q CB 1.600 30.352 28.738 0.023 0.000 1.232 496 Q HN 0.153 nan 8.270 nan 0.000 0.476 497 V N 2.948 122.920 119.914 0.097 0.000 2.311 497 V HA 0.169 4.289 4.120 0.000 0.000 0.275 497 V C -0.025 176.176 176.094 0.177 0.000 1.022 497 V CA -0.524 61.852 62.300 0.125 0.000 0.830 497 V CB 1.261 33.162 31.823 0.130 0.000 1.012 497 V HN 0.675 nan 8.190 nan 0.000 0.452 498 E N 4.205 124.490 120.200 0.141 0.000 2.259 498 E HA 0.444 4.794 4.350 0.000 0.000 0.281 498 E C -1.139 175.592 176.600 0.218 0.000 1.037 498 E CA -0.345 56.151 56.400 0.159 0.000 0.854 498 E CB 1.398 31.159 29.700 0.101 0.000 1.051 498 E HN 0.483 nan 8.360 nan 0.000 0.409 499 V N 4.507 124.609 119.914 0.313 0.000 2.417 499 V HA 0.319 4.439 4.120 0.000 0.000 0.291 499 V C -0.222 176.080 176.094 0.346 0.000 1.024 499 V CA -0.596 61.908 62.300 0.341 0.000 0.861 499 V CB 1.886 33.932 31.823 0.372 0.000 0.985 499 V HN 0.736 nan 8.190 nan 0.000 0.436 500 T N 5.535 120.284 114.554 0.326 0.000 2.812 500 T HA 0.612 4.962 4.350 0.000 0.000 0.282 500 T C -0.884 174.056 174.700 0.399 0.000 0.990 500 T CA -0.195 62.086 62.100 0.301 0.000 0.960 500 T CB 0.823 69.793 68.868 0.171 0.000 0.948 500 T HN 0.262 nan 8.240 nan 0.000 0.438 501 F N 2.969 122.968 119.950 0.081 0.000 2.411 501 F HA 0.406 4.933 4.527 0.000 0.000 0.352 501 F C 0.491 176.318 175.800 0.044 0.000 1.123 501 F CA -1.545 56.493 58.000 0.063 0.000 1.044 501 F CB 1.176 40.216 39.000 0.067 0.000 1.135 501 F HN 0.476 nan 8.300 nan 0.000 0.461 502 D N 5.262 125.736 120.400 0.123 0.000 2.505 502 D HA 0.446 5.086 4.640 0.000 0.000 0.249 502 D C -1.023 175.307 176.300 0.050 0.000 1.082 502 D CA -0.229 53.820 54.000 0.082 0.000 0.839 502 D CB 1.573 42.398 40.800 0.042 0.000 1.317 502 D HN 0.410 nan 8.370 nan 0.000 0.497 503 I N 3.325 123.931 120.570 0.059 0.000 2.406 503 I HA 0.171 4.341 4.170 0.000 0.000 0.290 503 I C 0.295 176.428 176.117 0.027 0.000 0.999 503 I CA -0.923 60.401 61.300 0.040 0.000 1.124 503 I CB 1.750 39.785 38.000 0.058 0.000 1.289 503 I HN 0.394 nan 8.210 nan 0.000 0.441 504 D N 5.473 125.880 120.400 0.012 0.000 2.511 504 D HA 0.306 4.947 4.640 0.000 0.000 0.276 504 D C 1.050 177.356 176.300 0.009 0.000 1.220 504 D CA -0.559 53.446 54.000 0.008 0.000 1.077 504 D CB 0.988 41.787 40.800 -0.001 0.000 1.126 504 D HN 0.477 nan 8.370 nan 0.000 0.583 505 A N -0.400 122.424 122.820 0.006 0.000 2.070 505 A HA -0.156 4.164 4.320 0.000 0.000 0.220 505 A C 1.473 179.060 177.584 0.005 0.000 1.159 505 A CA 0.995 53.036 52.037 0.007 0.000 0.656 505 A CB -0.677 18.326 19.000 0.005 0.000 0.800 505 A HN 0.537 nan 8.150 nan 0.000 0.453 506 N N -0.881 117.821 118.700 0.002 0.000 2.270 506 N HA 0.179 4.919 4.740 0.000 0.000 0.198 506 N C 1.092 176.603 175.510 0.002 0.000 1.117 506 N CA 0.912 53.962 53.050 0.001 0.000 0.845 506 N CB 0.493 38.978 38.487 -0.004 0.000 0.980 506 N HN 0.586 nan 8.380 nan 0.000 0.486 507 G N 0.602 109.406 108.800 0.006 0.000 2.162 507 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 507 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 507 G C 0.125 175.027 174.900 0.002 0.000 0.976 507 G CA -0.287 44.819 45.100 0.009 0.000 0.655 507 G HN 0.227 nan 8.290 nan 0.000 0.533 508 I N 1.171 121.737 120.570 -0.008 0.000 2.618 508 I HA 0.199 4.369 4.170 0.000 0.000 0.284 508 I C 0.964 177.064 176.117 -0.027 0.000 1.146 508 I CA -0.268 61.019 61.300 -0.022 0.000 1.425 508 I CB 0.946 38.928 38.000 -0.029 0.000 1.383 508 I HN -0.076 nan 8.210 nan 0.000 0.562 509 V N 6.907 126.793 119.914 -0.048 0.000 2.333 509 V HA 0.246 4.366 4.120 0.000 0.000 0.274 509 V C 0.298 176.311 176.094 -0.136 0.000 1.028 509 V CA -0.764 61.492 62.300 -0.073 0.000 0.851 509 V CB 1.029 32.809 31.823 -0.073 0.000 1.000 509 V HN 0.740 nan 8.190 nan 0.000 0.456 510 N N 3.855 122.479 118.700 -0.127 0.000 2.426 510 N HA 0.566 5.306 4.740 0.000 0.000 0.275 510 N C -1.116 174.263 175.510 -0.219 0.000 1.019 510 N CA -0.365 52.592 53.050 -0.154 0.000 0.941 510 N CB 1.514 39.945 38.487 -0.094 0.000 1.123 510 N HN 0.434 nan 8.380 nan 0.000 0.486 511 V N 2.265 122.005 119.914 -0.291 0.000 2.444 511 V HA 0.501 4.622 4.120 0.000 0.000 0.294 511 V C -0.353 175.658 176.094 -0.139 0.000 1.022 511 V CA -0.720 61.395 62.300 -0.308 0.000 0.850 511 V CB 1.171 32.705 31.823 -0.481 0.000 0.992 511 V HN 0.710 nan 8.190 nan 0.000 0.426 512 S N 3.506 119.228 115.700 0.036 0.000 2.536 512 S HA 0.913 5.383 4.470 0.000 0.000 0.298 512 S C -0.552 174.203 174.600 0.258 0.000 1.083 512 S CA -0.044 58.212 58.200 0.093 0.000 0.995 512 S CB 1.764 64.988 63.200 0.041 0.000 1.058 512 S HN 1.228 nan 8.310 nan 0.000 0.488 513 A N 3.524 126.536 122.820 0.319 0.000 2.356 513 A HA 0.836 5.156 4.320 0.000 0.000 0.310 513 A C -0.575 177.115 177.584 0.177 0.000 1.075 513 A CA -0.797 51.390 52.037 0.250 0.000 0.746 513 A CB 1.241 20.368 19.000 0.212 0.000 1.221 513 A HN 0.866 nan 8.150 nan 0.000 0.443 514 R N 1.877 122.457 120.500 0.134 0.000 2.538 514 R HA 0.408 4.749 4.340 0.000 0.000 0.292 514 R C -1.765 174.585 176.300 0.083 0.000 1.008 514 R CA -0.456 55.702 56.100 0.097 0.000 0.896 514 R CB 1.484 31.833 30.300 0.081 0.000 1.187 514 R HN 0.766 nan 8.270 nan 0.000 0.440 515 D N 2.723 123.163 120.400 0.067 0.000 2.325 515 D HA 0.130 4.770 4.640 0.000 0.000 0.251 515 D C 0.795 177.122 176.300 0.045 0.000 1.196 515 D CA -0.157 53.876 54.000 0.055 0.000 0.866 515 D CB 1.049 41.876 40.800 0.045 0.000 1.101 515 D HN 0.494 nan 8.370 nan 0.000 0.476 516 R N 2.577 123.103 120.500 0.044 0.000 2.105 516 R HA -0.071 4.269 4.340 0.000 0.000 0.239 516 R C 2.096 178.412 176.300 0.027 0.000 1.135 516 R CA 1.219 57.339 56.100 0.034 0.000 0.967 516 R CB -0.193 30.125 30.300 0.030 0.000 0.861 516 R HN 0.596 nan 8.270 nan 0.000 0.442 517 G N 0.234 109.050 108.800 0.026 0.000 2.440 517 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 517 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 517 G C 1.488 176.400 174.900 0.020 0.000 1.154 517 G CA 1.544 46.657 45.100 0.021 0.000 0.767 517 G HN 0.482 nan 8.290 nan 0.000 0.552 518 T N -3.666 110.901 114.554 0.022 0.000 3.015 518 T HA 0.395 4.745 4.350 0.000 0.000 0.250 518 T C 1.991 176.705 174.700 0.022 0.000 1.057 518 T CA 0.930 63.042 62.100 0.021 0.000 1.066 518 T CB 0.338 69.219 68.868 0.021 0.000 0.959 518 T HN 1.397 nan 8.240 nan 0.000 0.488 519 G N 1.866 110.682 108.800 0.026 0.000 2.184 519 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 519 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 519 G C 0.036 174.955 174.900 0.031 0.000 0.975 519 G CA 0.239 45.355 45.100 0.028 0.000 0.642 519 G HN 0.671 nan 8.290 nan 0.000 0.536 520 K N 0.783 121.203 120.400 0.033 0.000 2.448 520 K HA 0.412 4.732 4.320 0.000 0.000 0.278 520 K C 0.275 176.905 176.600 0.050 0.000 1.009 520 K CA 0.417 56.727 56.287 0.037 0.000 0.995 520 K CB 0.654 33.175 32.500 0.036 0.000 0.917 520 K HN 0.309 nan 8.250 nan 0.000 0.481 521 E N 2.621 122.852 120.200 0.052 0.000 2.356 521 E HA 0.196 4.546 4.350 0.000 0.000 0.275 521 E C -1.432 175.209 176.600 0.069 0.000 0.904 521 E CA -0.634 55.806 56.400 0.067 0.000 0.757 521 E CB 1.737 31.465 29.700 0.048 0.000 1.232 521 E HN 0.423 nan 8.360 nan 0.000 0.442 522 Q N 1.669 121.537 119.800 0.112 0.000 2.416 522 Q HA 0.374 4.714 4.340 0.000 0.000 0.281 522 Q C -0.916 175.033 176.000 -0.085 0.000 1.067 522 Q CA -0.698 55.144 55.803 0.065 0.000 0.809 522 Q CB 2.680 31.558 28.738 0.234 0.000 1.418 522 Q HN 0.715 nan 8.270 nan 0.000 0.411 523 Q N 0.751 120.335 119.800 -0.360 0.000 2.482 523 Q HA 0.815 5.156 4.340 0.000 0.000 0.286 523 Q C -1.029 174.556 176.000 -0.692 0.000 1.007 523 Q CA -0.824 54.631 55.803 -0.580 0.000 0.801 523 Q CB 2.164 30.743 28.738 -0.265 0.000 1.455 523 Q HN 0.659 nan 8.270 nan 0.000 0.398 524 I N -1.526 118.616 120.570 -0.712 0.000 3.145 524 I HA 0.894 5.064 4.170 0.000 0.000 0.313 524 I C -0.671 175.262 176.117 -0.306 0.000 1.122 524 I CA -1.373 59.641 61.300 -0.476 0.000 0.987 524 I CB 2.296 40.003 38.000 -0.487 0.000 1.236 524 I HN 0.610 nan 8.210 nan 0.000 0.453 525 V N 0.582 120.368 119.914 -0.214 0.000 2.960 525 V HA 0.736 4.856 4.120 0.000 0.000 0.315 525 V C -0.684 175.332 176.094 -0.131 0.000 1.087 525 V CA -0.659 61.545 62.300 -0.160 0.000 0.982 525 V CB 1.932 33.684 31.823 -0.117 0.000 1.039 525 V HN 0.766 nan 8.190 nan 0.000 0.437 526 I N 2.556 123.060 120.570 -0.110 0.000 2.619 526 I HA 0.401 4.571 4.170 0.000 0.000 0.292 526 I C 0.006 176.089 176.117 -0.056 0.000 1.100 526 I CA -0.656 60.594 61.300 -0.084 0.000 1.043 526 I CB 2.327 40.271 38.000 -0.093 0.000 1.239 526 I HN 0.986 nan 8.210 nan 0.000 0.420 527 Q N 3.814 123.590 119.800 -0.040 0.000 2.492 527 Q HA 0.241 4.581 4.340 0.000 0.000 0.238 527 Q C 0.026 176.017 176.000 -0.015 0.000 1.045 527 Q CA -0.636 55.151 55.803 -0.026 0.000 0.934 527 Q CB 0.728 29.454 28.738 -0.020 0.000 1.276 527 Q HN 0.686 nan 8.270 nan 0.000 0.521 528 S N 0.914 116.609 115.700 -0.008 0.000 2.626 528 S HA -0.010 4.460 4.470 0.000 0.000 0.303 528 S C 0.150 174.755 174.600 0.009 0.000 1.256 528 S CA 0.149 58.350 58.200 0.002 0.000 1.069 528 S CB 0.017 63.218 63.200 0.003 0.000 0.807 528 S HN 0.802 nan 8.310 nan 0.000 0.500 529 S N 2.699 118.410 115.700 0.019 0.000 3.533 529 S HA -0.179 4.291 4.470 0.000 0.000 0.347 529 S C 1.348 175.963 174.600 0.025 0.000 1.101 529 S CA 1.202 59.418 58.200 0.027 0.000 1.009 529 S CB -2.049 61.165 63.200 0.024 0.000 0.916 529 S HN 2.465 nan 8.310 nan 0.000 0.496 530 G N -0.071 108.740 108.800 0.018 0.000 2.212 530 G HA2 0.013 3.973 3.960 0.000 0.000 0.267 530 G HA3 0.013 3.973 3.960 0.000 0.000 0.267 530 G C 1.422 176.328 174.900 0.010 0.000 1.002 530 G CA 0.941 46.049 45.100 0.013 0.000 0.729 530 G HN 2.189 nan 8.290 nan 0.000 0.517 531 G N -1.699 107.106 108.800 0.008 0.000 2.148 531 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 531 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 531 G C 0.441 175.347 174.900 0.010 0.000 0.981 531 G CA 0.552 45.656 45.100 0.006 0.000 0.670 531 G HN 1.291 nan 8.290 nan 0.000 0.528 532 L N 1.636 122.869 121.223 0.016 0.000 2.397 532 L HA 0.481 4.821 4.340 0.000 0.000 0.271 532 L C 1.521 178.400 176.870 0.015 0.000 1.148 532 L CA 0.053 54.903 54.840 0.018 0.000 0.825 532 L CB 1.164 43.237 42.059 0.024 0.000 1.117 532 L HN 0.453 nan 8.230 nan 0.000 0.456 533 S N 1.877 117.585 115.700 0.013 0.000 2.614 533 S HA 0.184 4.654 4.470 0.000 0.000 0.265 533 S C 0.846 175.454 174.600 0.013 0.000 1.303 533 S CA -0.699 57.508 58.200 0.012 0.000 1.000 533 S CB 1.215 64.421 63.200 0.010 0.000 0.935 533 S HN 0.595 nan 8.310 nan 0.000 0.551 534 K N 0.478 120.885 120.400 0.011 0.000 2.074 534 K HA -0.196 4.125 4.320 0.000 0.000 0.209 534 K C 1.657 178.264 176.600 0.012 0.000 1.048 534 K CA 2.007 58.301 56.287 0.012 0.000 0.926 534 K CB -0.444 32.062 32.500 0.010 0.000 0.713 534 K HN 0.780 nan 8.250 nan 0.000 0.444 535 D N 0.799 121.206 120.400 0.011 0.000 2.097 535 D HA -0.161 4.479 4.640 0.000 0.000 0.195 535 D C 1.932 178.239 176.300 0.012 0.000 0.989 535 D CA 1.368 55.374 54.000 0.010 0.000 0.827 535 D CB 0.152 40.957 40.800 0.009 0.000 0.966 535 D HN 0.164 nan 8.370 nan 0.000 0.456 536 Q N -0.341 119.468 119.800 0.014 0.000 2.096 536 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 536 Q C 2.430 178.441 176.000 0.019 0.000 0.982 536 Q CA 1.229 57.042 55.803 0.017 0.000 0.850 536 Q CB -0.087 28.662 28.738 0.018 0.000 0.901 536 Q HN 0.433 nan 8.270 nan 0.000 0.422 537 I N 0.442 121.023 120.570 0.019 0.000 2.127 537 I HA -0.309 3.861 4.170 0.000 0.000 0.241 537 I C 2.455 178.583 176.117 0.018 0.000 1.075 537 I CA 1.356 62.669 61.300 0.021 0.000 1.334 537 I CB -0.250 37.762 38.000 0.021 0.000 1.040 537 I HN 0.221 nan 8.210 nan 0.000 0.405 538 E N 1.565 121.774 120.200 0.015 0.000 2.070 538 E HA -0.264 4.086 4.350 0.000 0.000 0.197 538 E C 1.873 178.480 176.600 0.012 0.000 1.004 538 E CA 1.931 58.339 56.400 0.013 0.000 0.805 538 E CB -0.214 29.493 29.700 0.011 0.000 0.744 538 E HN 0.357 nan 8.360 nan 0.000 0.451 539 N N -0.297 118.411 118.700 0.013 0.000 2.166 539 N HA -0.132 4.608 4.740 0.000 0.000 0.186 539 N C 1.827 177.345 175.510 0.013 0.000 1.019 539 N CA 1.580 54.637 53.050 0.012 0.000 0.856 539 N CB -0.294 38.200 38.487 0.012 0.000 0.993 539 N HN 0.338 nan 8.380 nan 0.000 0.426 540 M N 0.094 119.704 119.600 0.017 0.000 2.159 540 M HA -0.052 4.428 4.480 0.000 0.000 0.263 540 M C 1.932 178.241 176.300 0.015 0.000 1.063 540 M CA 1.140 56.451 55.300 0.019 0.000 1.110 540 M CB -0.233 32.383 32.600 0.027 0.000 1.374 540 M HN 0.064 nan 8.290 nan 0.000 0.411 541 I N -0.022 120.557 120.570 0.015 0.000 2.179 541 I HA -0.307 3.863 4.170 0.000 0.000 0.242 541 I C 2.491 178.612 176.117 0.008 0.000 1.088 541 I CA 1.367 62.674 61.300 0.012 0.000 1.357 541 I CB -0.398 37.610 38.000 0.012 0.000 1.051 541 I HN 0.264 nan 8.210 nan 0.000 0.409 542 K N 0.369 120.774 120.400 0.007 0.000 2.026 542 K HA -0.240 4.080 4.320 0.000 0.000 0.208 542 K C 2.117 178.719 176.600 0.003 0.000 1.048 542 K CA 1.615 57.905 56.287 0.005 0.000 0.929 542 K CB -0.155 32.348 32.500 0.005 0.000 0.713 542 K HN 0.105 nan 8.250 nan 0.000 0.439 543 E N 0.585 120.788 120.200 0.004 0.000 2.110 543 E HA -0.140 4.210 4.350 0.000 0.000 0.193 543 E C 1.681 178.280 176.600 -0.001 0.000 0.988 543 E CA 1.305 57.706 56.400 0.002 0.000 0.804 543 E CB -0.102 29.600 29.700 0.004 0.000 0.745 543 E HN 0.328 nan 8.360 nan 0.000 0.458 544 A N 0.588 123.407 122.820 -0.001 0.000 1.877 544 A HA -0.235 4.086 4.320 0.000 0.000 0.216 544 A C 2.021 179.602 177.584 -0.005 0.000 1.186 544 A CA 1.778 53.812 52.037 -0.005 0.000 0.620 544 A CB -0.581 18.418 19.000 -0.002 0.000 0.822 544 A HN 0.296 nan 8.150 nan 0.000 0.443 545 E N -0.541 119.658 120.200 -0.002 0.000 2.058 545 E HA -0.249 4.101 4.350 0.000 0.000 0.194 545 E C 2.085 178.683 176.600 -0.004 0.000 0.997 545 E CA 1.625 58.024 56.400 -0.002 0.000 0.801 545 E CB -0.144 29.556 29.700 -0.000 0.000 0.746 545 E HN 0.651 nan 8.360 nan 0.000 0.450 546 K N 0.633 121.031 120.400 -0.003 0.000 2.147 546 K HA -0.095 4.225 4.320 0.000 0.000 0.205 546 K C 1.370 177.967 176.600 -0.006 0.000 1.049 546 K CA 1.236 57.521 56.287 -0.004 0.000 0.936 546 K CB 0.191 32.690 32.500 -0.002 0.000 0.722 546 K HN 0.018 nan 8.250 nan 0.000 0.446 547 N N -0.349 118.346 118.700 -0.008 0.000 2.236 547 N HA 0.071 4.811 4.740 0.000 0.000 0.196 547 N C 1.033 176.535 175.510 -0.014 0.000 1.114 547 N CA 0.538 53.581 53.050 -0.012 0.000 0.859 547 N CB 0.742 39.220 38.487 -0.015 0.000 0.982 547 N HN 0.205 nan 8.380 nan 0.000 0.493 548 A N 1.538 124.351 122.820 -0.012 0.000 1.883 548 A HA -0.115 4.205 4.320 0.000 0.000 0.217 548 A C 2.385 179.962 177.584 -0.012 0.000 1.186 548 A CA 1.992 54.022 52.037 -0.013 0.000 0.624 548 A CB -0.630 18.365 19.000 -0.009 0.000 0.822 548 A HN 0.286 nan 8.150 nan 0.000 0.444 549 A N -0.714 122.100 122.820 -0.010 0.000 1.933 549 A HA -0.136 4.184 4.320 0.000 0.000 0.218 549 A C 1.967 179.544 177.584 -0.011 0.000 1.175 549 A CA 2.151 54.182 52.037 -0.009 0.000 0.628 549 A CB -0.444 18.552 19.000 -0.007 0.000 0.814 549 A HN 0.541 nan 8.150 nan 0.000 0.444 550 E N 0.546 120.738 120.200 -0.012 0.000 2.072 550 E HA -0.162 4.189 4.350 0.000 0.000 0.191 550 E C 1.290 177.880 176.600 -0.017 0.000 0.985 550 E CA 1.500 57.892 56.400 -0.013 0.000 0.801 550 E CB -0.275 29.417 29.700 -0.013 0.000 0.750 550 E HN 0.508 nan 8.360 nan 0.000 0.452 551 D N -0.355 120.033 120.400 -0.020 0.000 2.178 551 D HA -0.097 4.543 4.640 0.000 0.000 0.201 551 D C 1.391 177.679 176.300 -0.021 0.000 0.980 551 D CA 1.319 55.304 54.000 -0.024 0.000 0.842 551 D CB -0.292 40.490 40.800 -0.029 0.000 0.948 551 D HN 0.305 nan 8.370 nan 0.000 0.472 552 A N 0.194 123.004 122.820 -0.016 0.000 2.235 552 A HA -0.063 4.257 4.320 0.000 0.000 0.208 552 A C 1.624 179.201 177.584 -0.012 0.000 1.172 552 A CA 0.472 52.501 52.037 -0.014 0.000 0.786 552 A CB -0.168 18.825 19.000 -0.011 0.000 0.804 552 A HN 0.094 nan 8.150 nan 0.000 0.479 553 K N 0.310 120.702 120.400 -0.013 0.000 2.458 553 K HA 0.081 4.401 4.320 0.000 0.000 0.194 553 K C 0.174 176.767 176.600 -0.011 0.000 1.024 553 K CA -0.168 56.112 56.287 -0.011 0.000 1.108 553 K CB 0.140 32.634 32.500 -0.010 0.000 0.846 553 K HN 0.437 nan 8.250 nan 0.000 0.518 554 R N 0.923 121.415 120.500 -0.013 0.000 2.734 554 R HA 0.010 4.350 4.340 0.000 0.000 0.266 554 R C 0.626 176.920 176.300 -0.010 0.000 1.044 554 R CA 0.625 56.717 56.100 -0.013 0.000 1.128 554 R CB 0.319 30.610 30.300 -0.015 0.000 1.010 554 R HN 0.050 nan 8.270 nan 0.000 0.461 555 K N 1.107 121.502 120.400 -0.009 0.000 2.438 555 K HA 0.075 4.395 4.320 0.000 0.000 0.206 555 K C -0.440 176.157 176.600 -0.006 0.000 1.081 555 K CA -0.034 56.249 56.287 -0.007 0.000 1.053 555 K CB 0.862 33.358 32.500 -0.006 0.000 0.908 555 K HN 0.486 nan 8.250 nan 0.000 0.556 556 E N 1.191 121.387 120.200 -0.006 0.000 2.392 556 E HA 0.194 4.544 4.350 0.000 0.000 0.259 556 E C -0.530 176.068 176.600 -0.004 0.000 1.108 556 E CA 0.057 56.454 56.400 -0.005 0.000 0.916 556 E CB 0.776 30.474 29.700 -0.005 0.000 0.989 556 E HN 0.049 nan 8.360 nan 0.000 0.432 557 L N 1.468 122.690 121.223 -0.002 0.000 2.331 557 L HA 0.497 4.837 4.340 0.000 0.000 0.275 557 L C -0.835 176.035 176.870 -0.000 0.000 1.022 557 L CA -1.062 53.777 54.840 -0.002 0.000 0.812 557 L CB 1.471 43.529 42.059 -0.002 0.000 1.257 557 L HN 0.237 nan 8.230 nan 0.000 0.435 558 V N 1.740 121.654 119.914 0.000 0.000 2.495 558 V HA 0.246 4.366 4.120 0.000 0.000 0.298 558 V C -0.236 175.859 176.094 0.002 0.000 1.031 558 V CA -0.629 61.672 62.300 0.002 0.000 0.871 558 V CB 1.856 33.681 31.823 0.003 0.000 0.988 558 V HN 0.731 nan 8.190 nan 0.000 0.432 559 E N 3.820 124.022 120.200 0.003 0.000 2.046 559 E HA 0.372 4.722 4.350 0.000 0.000 0.279 559 E C -0.605 175.997 176.600 0.003 0.000 0.989 559 E CA -0.394 56.008 56.400 0.003 0.000 0.798 559 E CB 1.711 31.413 29.700 0.004 0.000 1.086 559 E HN 0.527 nan 8.360 nan 0.000 0.399 560 V N 6.378 126.292 119.914 0.000 0.000 2.673 560 V HA 0.087 4.208 4.120 0.000 0.000 0.303 560 V C -0.008 176.085 176.094 -0.002 0.000 1.046 560 V CA 0.337 62.636 62.300 -0.002 0.000 1.126 560 V CB 0.428 32.248 31.823 -0.006 0.000 0.934 560 V HN 0.635 nan 8.190 nan 0.000 0.487 561 I N 6.697 127.265 120.570 -0.002 0.000 2.339 561 I HA 0.373 4.543 4.170 0.000 0.000 0.290 561 I C -0.091 176.018 176.117 -0.012 0.000 0.994 561 I CA -0.284 61.014 61.300 -0.003 0.000 1.191 561 I CB 1.307 39.310 38.000 0.005 0.000 1.343 561 I HN 0.564 nan 8.210 nan 0.000 0.458 562 N N 5.722 124.415 118.700 -0.012 0.000 2.443 562 N HA 0.245 4.985 4.740 0.000 0.000 0.269 562 N C -0.062 175.439 175.510 -0.015 0.000 0.985 562 N CA -0.336 52.704 53.050 -0.017 0.000 0.921 562 N CB 1.575 40.054 38.487 -0.014 0.000 1.195 562 N HN 0.528 nan 8.380 nan 0.000 0.492 563 Q N 1.229 121.018 119.800 -0.019 0.000 2.320 563 Q HA 0.294 4.635 4.340 0.000 0.000 0.201 563 Q C 0.297 176.289 176.000 -0.014 0.000 0.910 563 Q CA -0.325 55.469 55.803 -0.015 0.000 0.946 563 Q CB 0.509 29.236 28.738 -0.017 0.000 1.062 563 Q HN 0.642 nan 8.270 nan 0.000 0.503 564 A N 2.450 125.261 122.820 -0.015 0.000 2.555 564 A HA 0.187 4.507 4.320 0.000 0.000 0.233 564 A C 0.303 177.881 177.584 -0.009 0.000 1.060 564 A CA 0.387 52.416 52.037 -0.013 0.000 0.759 564 A CB -0.108 18.884 19.000 -0.014 0.000 0.995 564 A HN 0.518 nan 8.150 nan 0.000 0.506 565 E N 0.000 120.195 120.200 -0.008 0.000 2.725 565 E HA 0.000 4.350 4.350 0.000 0.000 0.291 565 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 565 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 565 E HN 0.000 nan 8.360 nan 0.000 0.440