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 2w5e_1_D DATA FIRST_RESID -7 DATA SEQUENCE KHHHHHHXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXI KPGALCVIDT DATA SEQUENCE PEGKGTGFFS GNDIVTAAHV VGNNTFVNVC YEGLMYEAKV RYMPEKDIAF DATA SEQUENCE ITCPGDLHPT ARLKLSKNPD YSCVTVMAYV NEDLVVSTAA AMVYGNTLSY DATA SEQUENCE AVRTQDGMSG APVCDKYCRV LAVHQTNTGY TGGAVIIDPT DFHP 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.211 176.600 -0.649 0.000 0.988 -7 K CA 0.000 56.080 56.287 -0.345 0.000 0.838 -7 K CB 0.000 32.342 32.500 -0.264 0.000 1.064 -6 H N 0.954 119.937 119.070 -0.145 0.000 2.895 -6 H HA 0.327 4.883 4.556 -0.000 0.000 0.373 -6 H C -0.919 174.185 175.328 -0.373 0.000 1.174 -6 H CA -0.921 55.011 56.048 -0.194 0.000 1.144 -6 H CB 1.377 31.121 29.762 -0.029 0.000 1.793 -6 H HN 0.349 nan 8.280 nan 0.000 0.551 -5 H N 2.340 121.346 119.070 -0.107 0.000 3.109 -5 H HA 0.044 4.600 4.556 0.000 0.000 0.266 -5 H C -0.258 174.871 175.328 -0.333 0.000 1.334 -5 H CA -0.231 55.616 56.048 -0.334 0.000 1.456 -5 H CB -0.633 28.824 29.762 -0.508 0.000 1.587 -5 H HN 0.655 nan 8.280 nan 0.000 0.500 -4 H N 0.577 119.674 119.070 0.046 0.000 2.882 -4 H HA 0.275 4.831 4.556 0.000 0.000 0.258 -4 H C -0.005 175.242 175.328 -0.135 0.000 1.579 -4 H CA -0.489 55.523 56.048 -0.059 0.000 1.340 -4 H CB -0.421 29.323 29.762 -0.030 0.000 1.645 -4 H HN 0.539 nan 8.280 nan 0.000 0.541 -3 H N 1.569 120.453 119.070 -0.309 0.000 2.499 -3 H HA 0.359 4.915 4.556 -0.000 0.000 0.352 -3 H C 0.096 175.042 175.328 -0.637 0.000 1.237 -3 H CA -0.907 54.909 56.048 -0.386 0.000 1.343 -3 H CB 1.122 30.762 29.762 -0.204 0.000 1.578 -3 H HN 0.635 nan 8.280 nan 0.000 0.577 -2 H N -0.911 118.191 119.070 0.052 0.000 2.949 -2 H HA 0.190 4.745 4.556 -0.000 0.000 0.356 -2 H C -0.080 175.267 175.328 0.032 0.000 1.212 -2 H CA -0.666 55.362 56.048 -0.032 0.000 1.136 -2 H CB 1.254 30.965 29.762 -0.085 0.000 1.869 -2 H HN 0.846 nan 8.280 nan 0.000 0.556 433 K N 6.532 126.975 120.400 0.072 0.000 2.562 433 K HA 0.367 4.687 4.320 -0.000 0.000 0.206 433 K C -2.145 174.506 176.600 0.085 0.000 1.033 433 K CA -1.445 54.895 56.287 0.090 0.000 1.029 433 K CB 1.476 34.044 32.500 0.114 0.000 1.393 433 K HN 0.189 nan 8.250 nan 0.000 0.539 434 P HA -0.112 nan 4.420 nan 0.000 0.223 434 P C 1.278 178.662 177.300 0.140 0.000 1.151 434 P CA 0.751 63.875 63.100 0.040 0.000 0.787 434 P CB 0.314 32.015 31.700 0.001 0.000 0.788 435 G N 0.082 108.987 108.800 0.175 0.000 2.625 435 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 435 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 435 G C 1.337 176.482 174.900 0.409 0.000 1.132 435 G CA 0.584 45.848 45.100 0.274 0.000 0.782 435 G HN 0.342 nan 8.290 nan 0.000 0.538 436 A N -0.299 122.727 122.820 0.343 0.000 2.251 436 A HA 0.558 4.878 4.320 -0.000 0.000 0.209 436 A C 0.817 178.738 177.584 0.561 0.000 1.187 436 A CA -0.136 52.173 52.037 0.453 0.000 0.823 436 A CB -0.022 19.165 19.000 0.312 0.000 0.846 436 A HN 0.304 nan 8.150 nan 0.000 0.486 437 L N -0.017 121.502 121.223 0.494 0.000 2.344 437 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 437 L C 0.206 177.453 176.870 0.629 0.000 1.035 437 L CA -0.891 54.202 54.840 0.422 0.000 0.807 437 L CB 1.617 43.802 42.059 0.210 0.000 1.237 437 L HN 0.532 nan 8.230 nan 0.000 0.442 438 C N -0.006 119.533 119.300 0.398 0.000 3.318 438 C HA 0.846 5.306 4.460 -0.000 0.000 0.329 438 C C -0.541 174.590 174.990 0.235 0.000 1.449 438 C CA -0.817 58.431 59.018 0.383 0.000 1.397 438 C CB 1.458 29.311 27.740 0.189 0.000 1.810 438 C HN 0.445 nan 8.230 nan 0.000 0.449 439 V N 2.277 122.259 119.914 0.113 0.000 2.495 439 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 439 V C -0.392 175.719 176.094 0.029 0.000 1.031 439 V CA -0.289 62.038 62.300 0.044 0.000 0.871 439 V CB 1.446 33.232 31.823 -0.062 0.000 0.988 439 V HN 0.709 nan 8.190 nan 0.000 0.432 440 I N 3.493 124.069 120.570 0.009 0.000 2.359 440 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 440 I C -0.408 175.712 176.117 0.005 0.000 0.987 440 I CA -0.138 61.158 61.300 -0.006 0.000 1.225 440 I CB 1.539 39.511 38.000 -0.047 0.000 1.366 440 I HN 0.679 nan 8.210 nan 0.000 0.466 441 D N 4.492 124.902 120.400 0.017 0.000 2.505 441 D HA 0.618 5.258 4.640 -0.000 0.000 0.249 441 D C -0.504 175.811 176.300 0.024 0.000 1.082 441 D CA -0.083 53.929 54.000 0.020 0.000 0.839 441 D CB 1.711 42.526 40.800 0.025 0.000 1.317 441 D HN 0.713 nan 8.370 nan 0.000 0.497 442 T N 0.250 114.816 114.554 0.021 0.000 2.864 442 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 442 T C -2.072 172.642 174.700 0.023 0.000 1.082 442 T CA -1.657 60.458 62.100 0.025 0.000 1.009 442 T CB 1.481 70.361 68.868 0.019 0.000 1.234 442 T HN 0.030 nan 8.240 nan 0.000 0.526 443 P HA 0.025 nan 4.420 nan 0.000 0.220 443 P C 0.877 178.188 177.300 0.019 0.000 1.148 443 P CA 0.928 64.040 63.100 0.020 0.000 0.803 443 P CB 0.059 31.772 31.700 0.020 0.000 0.782 444 E N -1.003 119.209 120.200 0.021 0.000 2.285 444 E HA 0.267 4.617 4.350 -0.000 0.000 0.194 444 E C 1.273 177.889 176.600 0.026 0.000 0.997 444 E CA 0.735 57.148 56.400 0.023 0.000 0.845 444 E CB -0.265 29.451 29.700 0.026 0.000 0.782 444 E HN 0.243 nan 8.360 nan 0.000 0.491 445 G N -0.951 107.864 108.800 0.024 0.000 2.350 445 G HA2 0.147 4.107 3.960 -0.000 0.000 0.276 445 G HA3 0.147 4.107 3.960 -0.000 0.000 0.276 445 G C -1.413 173.501 174.900 0.022 0.000 1.313 445 G CA -1.027 44.089 45.100 0.026 0.000 0.903 445 G HN -0.052 nan 8.290 nan 0.000 0.490 446 K N -0.762 119.654 120.400 0.025 0.000 2.340 446 K HA 0.747 5.067 4.320 -0.000 0.000 0.244 446 K C -0.184 176.432 176.600 0.026 0.000 0.973 446 K CA -0.342 55.958 56.287 0.021 0.000 0.828 446 K CB 2.409 34.921 32.500 0.020 0.000 1.226 446 K HN 1.100 nan 8.250 nan 0.000 0.437 447 G N 0.032 108.843 108.800 0.019 0.000 2.682 447 G HA2 0.359 4.319 3.960 -0.000 0.000 0.290 447 G HA3 0.359 4.319 3.960 -0.000 0.000 0.290 447 G C -1.271 173.656 174.900 0.044 0.000 1.425 447 G CA -0.455 44.658 45.100 0.022 0.000 0.807 447 G HN 0.353 nan 8.290 nan 0.000 0.482 448 T N -0.132 114.461 114.554 0.065 0.000 2.889 448 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 448 T C 0.508 175.241 174.700 0.056 0.000 0.995 448 T CA 0.377 62.544 62.100 0.112 0.000 1.092 448 T CB 1.427 70.375 68.868 0.132 0.000 0.954 448 T HN 0.927 nan 8.240 nan 0.000 0.506 449 G N 1.327 110.151 108.800 0.040 0.000 2.630 449 G HA2 0.789 4.749 3.960 -0.000 0.000 0.296 449 G HA3 0.789 4.749 3.960 -0.000 0.000 0.296 449 G C -1.492 173.394 174.900 -0.023 0.000 1.285 449 G CA -0.992 44.048 45.100 -0.099 0.000 0.958 449 G HN 0.674 nan 8.290 nan 0.000 0.479 450 F N -1.643 118.157 119.950 -0.250 0.000 2.591 450 F HA 0.739 5.266 4.527 0.000 0.000 0.309 450 F C -1.436 174.202 175.800 -0.271 0.000 1.098 450 F CA -2.170 55.700 58.000 -0.216 0.000 0.937 450 F CB 1.214 40.191 39.000 -0.038 0.000 1.250 450 F HN 0.319 nan 8.300 nan 0.000 0.447 451 F N 1.797 121.844 119.950 0.162 0.000 2.467 451 F HA 0.508 5.035 4.527 -0.000 0.000 0.362 451 F C 0.696 176.613 175.800 0.196 0.000 1.090 451 F CA -0.117 57.927 58.000 0.074 0.000 1.202 451 F CB 1.253 40.258 39.000 0.009 0.000 1.113 451 F HN 0.653 nan 8.300 nan 0.000 0.541 452 S N 2.449 118.338 115.700 0.315 0.000 2.677 452 S HA 0.615 5.085 4.470 -0.000 0.000 0.283 452 S C 0.208 174.964 174.600 0.261 0.000 1.159 452 S CA 0.040 58.444 58.200 0.340 0.000 1.001 452 S CB 0.640 64.141 63.200 0.501 0.000 1.032 452 S HN 1.268 nan 8.310 nan 0.000 0.487 453 G N 5.130 114.018 108.800 0.148 0.000 2.622 453 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.307 453 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.307 453 G C 0.591 175.554 174.900 0.106 0.000 1.226 453 G CA 0.817 45.960 45.100 0.073 0.000 0.997 453 G HN 0.817 nan 8.290 nan 0.000 0.551 454 N N 1.832 120.595 118.700 0.105 0.000 2.336 454 N HA 0.179 4.919 4.740 -0.000 0.000 0.189 454 N C -0.082 175.513 175.510 0.142 0.000 1.113 454 N CA 0.912 54.025 53.050 0.105 0.000 0.858 454 N CB 0.113 38.647 38.487 0.079 0.000 0.970 454 N HN 0.480 nan 8.380 nan 0.000 0.471 455 D N -0.405 120.110 120.400 0.192 0.000 2.384 455 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 455 D C -0.190 176.152 176.300 0.071 0.000 1.029 455 D CA -0.366 53.738 54.000 0.172 0.000 0.990 455 D CB 1.880 42.865 40.800 0.308 0.000 1.175 455 D HN -0.012 nan 8.370 nan 0.000 0.532 456 I N 1.019 121.538 120.570 -0.085 0.000 2.378 456 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 456 I C -0.369 175.480 176.117 -0.448 0.000 0.992 456 I CA -0.799 60.290 61.300 -0.352 0.000 1.154 456 I CB 1.834 39.590 38.000 -0.407 0.000 1.315 456 I HN -0.112 nan 8.210 nan 0.000 0.448 457 V N 4.836 124.275 119.914 -0.792 0.000 2.547 457 V HA 0.677 4.797 4.120 -0.000 0.000 0.299 457 V C 0.040 175.587 176.094 -0.910 0.000 1.040 457 V CA -0.277 61.405 62.300 -1.030 0.000 0.913 457 V CB 1.737 32.734 31.823 -1.376 0.000 0.992 457 V HN 0.841 nan 8.190 nan 0.000 0.449 458 T N 1.983 116.160 114.554 -0.627 0.000 2.671 458 T HA 0.711 5.061 4.350 -0.000 0.000 0.300 458 T C -0.796 173.715 174.700 -0.314 0.000 1.238 458 T CA 0.186 62.071 62.100 -0.358 0.000 1.020 458 T CB 1.697 70.397 68.868 -0.281 0.000 1.503 458 T HN 1.078 nan 8.240 nan 0.000 0.497 459 A N 0.750 123.423 122.820 -0.244 0.000 2.388 459 A HA 0.675 4.995 4.320 -0.000 0.000 0.257 459 A C 1.640 179.044 177.584 -0.301 0.000 1.095 459 A CA 0.364 52.243 52.037 -0.264 0.000 0.791 459 A CB -0.043 18.758 19.000 -0.332 0.000 1.029 459 A HN 1.272 nan 8.150 nan 0.000 0.489 460 A N 1.139 123.837 122.820 -0.204 0.000 1.986 460 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 460 A C 1.757 179.284 177.584 -0.096 0.000 1.171 460 A CA 1.939 53.889 52.037 -0.146 0.000 0.640 460 A CB -0.975 17.971 19.000 -0.089 0.000 0.811 460 A HN 1.092 nan 8.150 nan 0.000 0.451 461 H N -1.682 117.350 119.070 -0.063 0.000 2.551 461 H HA 0.150 4.706 4.556 -0.000 0.000 0.266 461 H C 1.524 176.833 175.328 -0.032 0.000 0.977 461 H CA 1.089 57.112 56.048 -0.042 0.000 1.163 461 H CB -0.457 29.285 29.762 -0.033 0.000 1.381 461 H HN 0.236 nan 8.280 nan 0.000 0.581 462 V N 1.003 120.706 119.914 -0.351 0.000 2.453 462 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 462 V C 2.679 178.716 176.094 -0.097 0.000 1.048 462 V CA 1.041 63.222 62.300 -0.198 0.000 1.049 462 V CB -0.128 31.556 31.823 -0.231 0.000 0.672 462 V HN 0.251 nan 8.190 nan 0.000 0.457 463 V N -0.538 119.311 119.914 -0.108 0.000 2.331 463 V HA 0.277 4.397 4.120 -0.000 0.000 0.242 463 V C 1.740 177.814 176.094 -0.033 0.000 1.034 463 V CA 1.552 63.809 62.300 -0.072 0.000 1.027 463 V CB -0.772 30.991 31.823 -0.099 0.000 0.667 463 V HN 0.704 nan 8.190 nan 0.000 0.457 464 G N 0.686 109.471 108.800 -0.025 0.000 2.531 464 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 464 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 464 G C 0.383 175.277 174.900 -0.010 0.000 1.159 464 G CA 0.407 45.507 45.100 -0.001 0.000 0.969 464 G HN 0.365 nan 8.290 nan 0.000 0.554 465 N N 2.075 120.775 118.700 0.001 0.000 2.270 465 N HA 0.067 4.807 4.740 -0.000 0.000 0.198 465 N C 0.452 175.968 175.510 0.010 0.000 1.117 465 N CA 0.245 53.297 53.050 0.003 0.000 0.845 465 N CB -0.166 38.326 38.487 0.009 0.000 0.980 465 N HN 0.543 nan 8.380 nan 0.000 0.486 466 N N -0.018 118.688 118.700 0.011 0.000 2.492 466 N HA -0.008 4.732 4.740 -0.000 0.000 0.262 466 N C 1.440 176.954 175.510 0.008 0.000 1.202 466 N CA 0.330 53.398 53.050 0.030 0.000 0.926 466 N CB 0.930 39.438 38.487 0.035 0.000 1.078 466 N HN 0.132 nan 8.380 nan 0.000 0.454 467 T N -1.328 113.249 114.554 0.038 0.000 3.044 467 T HA 0.163 4.513 4.350 -0.000 0.000 0.255 467 T C 0.074 174.605 174.700 -0.282 0.000 1.073 467 T CA 0.526 62.578 62.100 -0.079 0.000 1.125 467 T CB -0.043 68.823 68.868 -0.002 0.000 0.908 467 T HN 0.236 nan 8.240 nan 0.000 0.480 468 F N 1.864 121.822 119.950 0.013 0.000 2.551 468 F HA 0.661 5.188 4.527 -0.000 0.000 0.316 468 F C -0.333 175.473 175.800 0.011 0.000 1.089 468 F CA -1.325 56.685 58.000 0.016 0.000 0.915 468 F CB 2.375 41.388 39.000 0.022 0.000 1.186 468 F HN 0.036 nan 8.300 nan 0.000 0.456 469 V N -0.288 119.730 119.914 0.173 0.000 3.001 469 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 469 V C -0.962 175.203 176.094 0.118 0.000 1.099 469 V CA -0.980 61.383 62.300 0.104 0.000 0.989 469 V CB 1.995 33.836 31.823 0.029 0.000 1.040 469 V HN 0.655 nan 8.190 nan 0.000 0.434 470 N N 1.054 119.807 118.700 0.089 0.000 2.479 470 N HA 0.626 5.366 4.740 -0.000 0.000 0.285 470 N C -0.914 174.652 175.510 0.093 0.000 1.075 470 N CA -0.183 52.926 53.050 0.097 0.000 0.967 470 N CB 1.869 40.399 38.487 0.072 0.000 1.137 470 N HN 0.664 nan 8.380 nan 0.000 0.472 471 V N 1.605 121.607 119.914 0.146 0.000 2.487 471 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 471 V C -0.177 176.070 176.094 0.254 0.000 1.028 471 V CA -0.863 61.528 62.300 0.153 0.000 0.860 471 V CB 1.838 33.732 31.823 0.118 0.000 0.991 471 V HN 0.715 nan 8.190 nan 0.000 0.427 472 C N 6.588 126.006 119.300 0.196 0.000 2.281 472 C HA 0.774 5.234 4.460 -0.000 0.000 0.325 472 C C -0.983 174.188 174.990 0.302 0.000 1.282 472 C CA -0.480 58.663 59.018 0.208 0.000 1.640 472 C CB -0.162 27.620 27.740 0.071 0.000 2.288 472 C HN 0.870 nan 8.230 nan 0.000 0.507 473 Y N 4.339 124.772 120.300 0.222 0.000 2.401 473 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 473 Y C 0.502 176.515 175.900 0.188 0.000 1.071 473 Y CA -0.250 57.988 58.100 0.230 0.000 1.049 473 Y CB 0.905 39.550 38.460 0.308 0.000 1.239 473 Y HN 0.835 nan 8.280 nan 0.000 0.437 474 E N 4.080 124.063 120.200 -0.362 0.000 2.494 474 E HA -0.274 4.076 4.350 -0.000 0.000 0.249 474 E C 1.027 177.584 176.600 -0.071 0.000 1.184 474 E CA 1.689 57.929 56.400 -0.266 0.000 0.727 474 E CB -1.324 28.185 29.700 -0.320 0.000 1.281 474 E HN 1.346 nan 8.360 nan 0.000 0.405 475 G N -1.086 107.692 108.800 -0.036 0.000 2.175 475 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 475 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 475 G C -0.104 174.792 174.900 -0.007 0.000 0.982 475 G CA 0.242 45.328 45.100 -0.022 0.000 0.641 475 G HN 0.267 nan 8.290 nan 0.000 0.527 476 L N 1.978 123.222 121.223 0.035 0.000 2.313 476 L HA 0.823 5.163 4.340 -0.000 0.000 0.283 476 L C 0.290 177.141 176.870 -0.031 0.000 1.013 476 L CA -1.128 53.677 54.840 -0.058 0.000 0.816 476 L CB 1.177 43.147 42.059 -0.148 0.000 1.236 476 L HN 0.127 nan 8.230 nan 0.000 0.419 477 M N 5.129 124.662 119.600 -0.111 0.000 2.233 477 M HA 0.326 4.806 4.480 -0.000 0.000 0.355 477 M C -1.173 175.040 176.300 -0.145 0.000 1.191 477 M CA -0.010 55.281 55.300 -0.014 0.000 1.101 477 M CB 0.884 33.480 32.600 -0.007 0.000 1.592 477 M HN 0.485 nan 8.290 nan 0.000 0.461 478 Y N -0.295 120.044 120.300 0.065 0.000 2.524 478 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 478 Y C 0.115 176.057 175.900 0.069 0.000 1.012 478 Y CA -0.962 57.177 58.100 0.065 0.000 1.068 478 Y CB 1.655 40.164 38.460 0.081 0.000 1.249 478 Y HN 0.582 nan 8.280 nan 0.000 0.468 479 E N 1.390 121.730 120.200 0.234 0.000 2.216 479 E HA 0.730 5.080 4.350 -0.000 0.000 0.279 479 E C -1.331 175.418 176.600 0.249 0.000 0.997 479 E CA -0.545 55.979 56.400 0.206 0.000 0.817 479 E CB 0.918 30.701 29.700 0.138 0.000 1.096 479 E HN 0.714 nan 8.360 nan 0.000 0.393 480 A N 4.390 127.357 122.820 0.244 0.000 2.498 480 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 480 A C -1.213 176.445 177.584 0.124 0.000 1.075 480 A CA -0.802 51.340 52.037 0.175 0.000 0.714 480 A CB 1.605 20.654 19.000 0.082 0.000 1.299 480 A HN 0.590 nan 8.150 nan 0.000 0.407 481 K N 1.363 121.740 120.400 -0.037 0.000 2.206 481 K HA 0.566 4.886 4.320 -0.000 0.000 0.264 481 K C -0.907 175.548 176.600 -0.242 0.000 0.967 481 K CA -0.522 55.531 56.287 -0.390 0.000 0.844 481 K CB 1.374 33.596 32.500 -0.462 0.000 1.099 481 K HN 0.493 nan 8.250 nan 0.000 0.441 482 V N 5.452 125.198 119.914 -0.280 0.000 2.529 482 V HA 0.019 4.139 4.120 -0.000 0.000 0.292 482 V C 1.534 177.573 176.094 -0.091 0.000 1.028 482 V CA 0.327 62.540 62.300 -0.145 0.000 1.074 482 V CB 0.904 32.649 31.823 -0.129 0.000 0.958 482 V HN 0.873 nan 8.190 nan 0.000 0.481 483 R N 3.495 123.998 120.500 0.005 0.000 2.087 483 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 483 R C -0.282 176.120 176.300 0.169 0.000 1.114 483 R CA 0.442 56.581 56.100 0.065 0.000 1.002 483 R CB 0.388 30.744 30.300 0.093 0.000 0.903 483 R HN 0.649 nan 8.270 nan 0.000 0.445 484 Y N 0.258 120.575 120.300 0.028 0.000 2.390 484 Y HA 0.334 4.884 4.550 -0.000 0.000 0.324 484 Y C -1.689 174.274 175.900 0.106 0.000 1.151 484 Y CA -1.477 56.648 58.100 0.041 0.000 1.053 484 Y CB 1.671 40.113 38.460 -0.029 0.000 1.277 484 Y HN -0.108 nan 8.280 nan 0.000 0.432 485 M N 8.977 128.413 119.600 -0.273 0.000 2.065 485 M HA 0.337 4.817 4.480 -0.000 0.000 0.332 485 M C -2.557 173.401 176.300 -0.571 0.000 0.988 485 M CA -1.653 53.437 55.300 -0.350 0.000 0.944 485 M CB 0.518 33.025 32.600 -0.155 0.000 1.357 485 M HN 0.428 nan 8.290 nan 0.000 0.388 486 P HA 0.139 nan 4.420 nan 0.000 0.282 486 P C 0.560 177.743 177.300 -0.196 0.000 1.286 486 P CA -0.140 62.639 63.100 -0.534 0.000 0.777 486 P CB 1.276 32.748 31.700 -0.379 0.000 1.184 487 E N -0.320 119.832 120.200 -0.079 0.000 2.106 487 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 487 E C 0.363 176.939 176.600 -0.040 0.000 0.984 487 E CA 0.839 57.216 56.400 -0.038 0.000 0.806 487 E CB 0.000 29.700 29.700 -0.000 0.000 0.750 487 E HN 0.316 nan 8.360 nan 0.000 0.458 488 K N 1.314 121.693 120.400 -0.035 0.000 2.440 488 K HA -0.043 4.277 4.320 -0.000 0.000 0.270 488 K C -0.391 176.172 176.600 -0.061 0.000 0.980 488 K CA -0.008 56.261 56.287 -0.030 0.000 0.953 488 K CB 0.389 32.884 32.500 -0.008 0.000 0.925 488 K HN -0.002 nan 8.250 nan 0.000 0.497 489 D N 2.424 122.796 120.400 -0.046 0.000 2.982 489 D HA 0.120 4.760 4.640 -0.000 0.000 0.238 489 D C -0.410 175.831 176.300 -0.098 0.000 1.168 489 D CA 0.557 54.528 54.000 -0.049 0.000 0.947 489 D CB -0.500 40.299 40.800 -0.002 0.000 1.147 489 D HN 0.240 nan 8.370 nan 0.000 0.450 490 I N 0.183 120.651 120.570 -0.169 0.000 2.689 490 I HA 0.584 4.754 4.170 -0.000 0.000 0.299 490 I C -0.372 175.489 176.117 -0.427 0.000 1.059 490 I CA -1.136 59.976 61.300 -0.313 0.000 1.055 490 I CB 2.118 39.911 38.000 -0.346 0.000 1.243 490 I HN -0.075 nan 8.210 nan 0.000 0.425 491 A N 5.249 127.728 122.820 -0.568 0.000 2.355 491 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 491 A C -1.422 175.726 177.584 -0.727 0.000 1.094 491 A CA -0.320 51.422 52.037 -0.491 0.000 0.764 491 A CB 0.728 19.544 19.000 -0.306 0.000 1.230 491 A HN 0.491 nan 8.150 nan 0.000 0.448 492 F N 1.780 121.587 119.950 -0.239 0.000 2.426 492 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 492 F C -0.017 175.701 175.800 -0.138 0.000 1.124 492 F CA -0.324 57.552 58.000 -0.206 0.000 1.008 492 F CB 1.697 40.602 39.000 -0.158 0.000 1.139 492 F HN 0.320 nan 8.300 nan 0.000 0.452 493 I N 2.434 122.996 120.570 -0.012 0.000 2.406 493 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 493 I C -0.129 175.993 176.117 0.009 0.000 0.999 493 I CA -0.686 60.593 61.300 -0.035 0.000 1.124 493 I CB 1.958 39.897 38.000 -0.101 0.000 1.289 493 I HN 0.487 nan 8.210 nan 0.000 0.441 494 T N 4.605 119.171 114.554 0.021 0.000 2.829 494 T HA -0.044 4.306 4.350 -0.000 0.000 0.293 494 T C 0.060 174.782 174.700 0.037 0.000 0.970 494 T CA -0.069 62.057 62.100 0.043 0.000 1.168 494 T CB 0.150 69.041 68.868 0.038 0.000 0.911 494 T HN 0.639 nan 8.240 nan 0.000 0.535 495 C N 7.522 126.858 119.300 0.059 0.000 2.648 495 C HA 0.231 4.691 4.460 -0.000 0.000 0.415 495 C C -1.845 173.168 174.990 0.038 0.000 1.366 495 C CA -1.776 57.281 59.018 0.064 0.000 1.756 495 C CB -0.743 27.073 27.740 0.128 0.000 2.549 495 C HN 0.642 nan 8.230 nan 0.000 0.597 496 P HA 0.117 nan 4.420 nan 0.000 0.265 496 P C 0.789 178.106 177.300 0.028 0.000 1.187 496 P CA 0.738 63.853 63.100 0.025 0.000 0.766 496 P CB 0.418 32.115 31.700 -0.005 0.000 0.820 497 G N 2.486 111.335 108.800 0.082 0.000 2.448 497 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 497 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 497 G C 0.745 175.741 174.900 0.160 0.000 1.127 497 G CA 0.586 45.752 45.100 0.110 0.000 0.766 497 G HN 0.610 nan 8.290 nan 0.000 0.552 498 D N -0.566 119.895 120.400 0.101 0.000 2.349 498 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 498 D C 0.743 176.906 176.300 -0.228 0.000 1.063 498 D CA -0.452 53.550 54.000 0.003 0.000 0.847 498 D CB 0.023 40.892 40.800 0.115 0.000 0.933 498 D HN 0.225 nan 8.370 nan 0.000 0.513 499 L N 1.880 122.966 121.223 -0.229 0.000 2.259 499 L HA 0.285 4.625 4.340 -0.000 0.000 0.288 499 L C -1.199 175.542 176.870 -0.215 0.000 1.051 499 L CA -0.841 53.736 54.840 -0.437 0.000 0.824 499 L CB 0.234 41.751 42.059 -0.903 0.000 1.206 499 L HN -0.038 nan 8.230 nan 0.000 0.429 500 H N 6.025 124.989 119.070 -0.176 0.000 2.700 500 H HA 0.378 4.934 4.556 -0.000 0.000 0.269 500 H C -2.067 173.096 175.328 -0.275 0.000 1.222 500 H CA -2.073 53.866 56.048 -0.181 0.000 1.254 500 H CB 0.305 30.032 29.762 -0.059 0.000 1.413 500 H HN 0.565 nan 8.280 nan 0.000 0.507 501 P HA -0.037 nan 4.420 nan 0.000 0.271 501 P C 1.148 178.323 177.300 -0.207 0.000 1.218 501 P CA -0.308 62.363 63.100 -0.716 0.000 0.780 501 P CB 1.481 32.230 31.700 -1.585 0.000 0.901 502 T N -0.995 113.572 114.554 0.022 0.000 3.055 502 T HA 0.265 4.615 4.350 -0.000 0.000 0.265 502 T C 0.708 175.438 174.700 0.050 0.000 1.111 502 T CA 0.534 62.675 62.100 0.070 0.000 1.118 502 T CB -0.131 68.814 68.868 0.130 0.000 0.909 502 T HN 0.651 nan 8.240 nan 0.000 0.501 503 A N 0.295 123.142 122.820 0.045 0.000 2.572 503 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 503 A C -0.817 176.828 177.584 0.102 0.000 1.072 503 A CA -1.273 50.812 52.037 0.080 0.000 0.691 503 A CB 1.556 20.634 19.000 0.130 0.000 1.291 503 A HN 0.357 nan 8.150 nan 0.000 0.404 504 R N 0.274 120.847 120.500 0.120 0.000 2.795 504 R HA 0.676 5.016 4.340 -0.000 0.000 0.275 504 R C -1.356 175.050 176.300 0.177 0.000 0.981 504 R CA -0.753 55.460 56.100 0.188 0.000 0.917 504 R CB 2.036 32.421 30.300 0.141 0.000 1.202 504 R HN 0.627 nan 8.270 nan 0.000 0.469 505 L N 2.057 123.423 121.223 0.238 0.000 2.309 505 L HA 0.497 4.837 4.340 -0.000 0.000 0.282 505 L C 0.005 176.978 176.870 0.171 0.000 1.036 505 L CA -0.671 54.276 54.840 0.179 0.000 0.806 505 L CB 1.272 43.425 42.059 0.156 0.000 1.220 505 L HN 0.373 nan 8.230 nan 0.000 0.429 506 K N 2.231 122.691 120.400 0.099 0.000 2.123 506 K HA 0.575 4.895 4.320 -0.000 0.000 0.248 506 K C -0.839 175.812 176.600 0.084 0.000 0.969 506 K CA -0.942 55.390 56.287 0.075 0.000 0.882 506 K CB 1.840 34.351 32.500 0.018 0.000 1.080 506 K HN 0.227 nan 8.250 nan 0.000 0.441 507 L N 0.494 121.770 121.223 0.089 0.000 2.456 507 L HA 0.175 4.515 4.340 -0.000 0.000 0.257 507 L C 0.613 177.509 176.870 0.045 0.000 1.162 507 L CA 0.285 55.185 54.840 0.100 0.000 0.808 507 L CB 1.303 43.452 42.059 0.151 0.000 1.136 507 L HN 0.498 nan 8.230 nan 0.000 0.466 508 S N -0.045 115.674 115.700 0.032 0.000 2.545 508 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 508 S C 0.960 175.558 174.600 -0.005 0.000 1.299 508 S CA -0.434 57.762 58.200 -0.008 0.000 1.048 508 S CB 0.501 63.663 63.200 -0.063 0.000 0.938 508 S HN 0.561 nan 8.310 nan 0.000 0.496 509 K N 3.036 123.426 120.400 -0.017 0.000 2.029 509 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 509 K C 0.061 176.654 176.600 -0.012 0.000 1.042 509 K CA 0.589 56.868 56.287 -0.014 0.000 0.949 509 K CB -0.056 32.428 32.500 -0.028 0.000 0.740 509 K HN 0.465 nan 8.250 nan 0.000 0.442 510 N N 2.311 120.997 118.700 -0.023 0.000 2.936 510 N HA 0.219 4.959 4.740 -0.000 0.000 0.243 510 N C -2.703 172.774 175.510 -0.054 0.000 1.149 510 N CA -1.091 51.947 53.050 -0.020 0.000 0.914 510 N CB 1.250 39.732 38.487 -0.008 0.000 1.179 510 N HN 0.039 nan 8.380 nan 0.000 0.502 511 P HA 0.111 nan 4.420 nan 0.000 0.276 511 P C -0.508 176.571 177.300 -0.368 0.000 1.253 511 P CA -0.107 62.804 63.100 -0.316 0.000 0.766 511 P CB 0.731 32.141 31.700 -0.483 0.000 0.845 512 D N 2.249 122.464 120.400 -0.308 0.000 2.412 512 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 512 D C -0.249 175.909 176.300 -0.238 0.000 1.093 512 D CA -0.502 53.382 54.000 -0.194 0.000 0.850 512 D CB 0.302 41.048 40.800 -0.091 0.000 1.046 512 D HN 0.248 nan 8.370 nan 0.000 0.507 513 Y N 1.303 121.599 120.300 -0.007 0.000 2.490 513 Y HA 0.006 4.556 4.550 0.000 0.000 0.281 513 Y C 2.414 178.308 175.900 -0.010 0.000 1.174 513 Y CA 0.212 58.307 58.100 -0.009 0.000 1.295 513 Y CB 0.042 38.502 38.460 -0.001 0.000 1.062 513 Y HN 0.397 nan 8.280 nan 0.000 0.522 514 S N -0.816 114.943 115.700 0.100 0.000 2.453 514 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 514 S C 0.824 175.460 174.600 0.061 0.000 1.005 514 S CA 0.322 58.568 58.200 0.075 0.000 0.949 514 S CB -0.905 62.329 63.200 0.057 0.000 0.774 514 S HN 0.369 nan 8.310 nan 0.000 0.510 515 C N -0.130 119.181 119.300 0.019 0.000 3.173 515 C HA 0.939 5.399 4.460 -0.000 0.000 0.310 515 C C -0.619 174.339 174.990 -0.053 0.000 1.306 515 C CA -0.552 58.450 59.018 -0.026 0.000 1.426 515 C CB 1.170 28.914 27.740 0.007 0.000 1.800 515 C HN 0.732 nan 8.230 nan 0.000 0.470 516 V N -1.252 118.641 119.914 -0.035 0.000 3.159 516 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 516 V C -0.615 175.486 176.094 0.012 0.000 1.190 516 V CA -0.311 61.948 62.300 -0.068 0.000 1.037 516 V CB 1.572 33.274 31.823 -0.202 0.000 1.060 516 V HN 1.051 nan 8.190 nan 0.000 0.437 517 T N 1.733 116.273 114.554 -0.024 0.000 2.809 517 T HA 0.677 5.027 4.350 -0.000 0.000 0.284 517 T C -0.623 173.991 174.700 -0.143 0.000 0.992 517 T CA -0.349 61.727 62.100 -0.039 0.000 0.957 517 T CB 1.389 70.284 68.868 0.046 0.000 0.942 517 T HN 0.781 nan 8.240 nan 0.000 0.439 518 V N 5.065 124.878 119.914 -0.168 0.000 2.398 518 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 518 V C -0.154 175.855 176.094 -0.142 0.000 1.026 518 V CA -0.684 61.505 62.300 -0.186 0.000 0.868 518 V CB 1.438 33.140 31.823 -0.202 0.000 0.982 518 V HN 0.851 nan 8.190 nan 0.000 0.443 519 M N 4.275 123.785 119.600 -0.149 0.000 2.253 519 M HA 0.821 5.301 4.480 -0.000 0.000 0.314 519 M C -0.420 175.787 176.300 -0.155 0.000 1.019 519 M CA -0.350 54.862 55.300 -0.147 0.000 0.932 519 M CB 2.172 34.689 32.600 -0.138 0.000 1.606 519 M HN 0.771 nan 8.290 nan 0.000 0.430 520 A N 2.344 125.057 122.820 -0.178 0.000 2.594 520 A HA 0.761 5.081 4.320 -0.000 0.000 0.295 520 A C -2.141 175.321 177.584 -0.203 0.000 1.071 520 A CA -0.607 51.341 52.037 -0.149 0.000 0.685 520 A CB 1.227 20.163 19.000 -0.105 0.000 1.285 520 A HN 0.683 nan 8.150 nan 0.000 0.405 521 Y N 0.537 120.845 120.300 0.014 0.000 2.350 521 Y HA 0.473 5.023 4.550 -0.000 0.000 0.340 521 Y C 0.117 176.023 175.900 0.010 0.000 1.006 521 Y CA -0.232 57.880 58.100 0.019 0.000 1.166 521 Y CB 1.655 40.136 38.460 0.034 0.000 1.168 521 Y HN 0.331 nan 8.280 nan 0.000 0.502 522 V N 5.825 125.842 119.914 0.173 0.000 2.349 522 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 522 V C -0.016 176.138 176.094 0.100 0.000 1.014 522 V CA -1.049 61.312 62.300 0.102 0.000 0.826 522 V CB 0.466 32.324 31.823 0.057 0.000 1.009 522 V HN 1.018 nan 8.190 nan 0.000 0.431 523 N N 3.927 122.675 118.700 0.081 0.000 1.293 523 N HA -0.295 4.445 4.740 -0.000 0.000 0.140 523 N C 1.169 176.714 175.510 0.058 0.000 0.753 523 N CA 2.058 55.141 53.050 0.056 0.000 0.979 523 N CB -0.391 38.122 38.487 0.043 0.000 1.228 523 N HN 0.785 nan 8.380 nan 0.000 0.509 524 E N 1.493 121.723 120.200 0.050 0.000 2.435 524 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 524 E C -0.574 176.092 176.600 0.110 0.000 1.029 524 E CA 0.431 56.855 56.400 0.041 0.000 0.865 524 E CB 0.020 29.735 29.700 0.024 0.000 0.833 524 E HN 0.309 nan 8.360 nan 0.000 0.510 525 D N 0.818 121.310 120.400 0.153 0.000 2.185 525 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 525 D C -0.478 175.955 176.300 0.221 0.000 1.027 525 D CA -0.651 53.448 54.000 0.166 0.000 0.861 525 D CB 2.121 42.974 40.800 0.087 0.000 1.202 525 D HN -0.055 nan 8.370 nan 0.000 0.453 526 L N 2.010 123.320 121.223 0.145 0.000 2.416 526 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 526 L C -1.025 175.811 176.870 -0.057 0.000 1.161 526 L CA 0.115 54.904 54.840 -0.086 0.000 0.845 526 L CB 0.860 42.840 42.059 -0.131 0.000 1.119 526 L HN 0.099 nan 8.230 nan 0.000 0.464 527 V N 5.947 125.803 119.914 -0.096 0.000 2.483 527 V HA 0.540 4.660 4.120 -0.000 0.000 0.297 527 V C -0.639 175.401 176.094 -0.090 0.000 1.027 527 V CA -0.604 61.658 62.300 -0.062 0.000 0.855 527 V CB 1.900 33.705 31.823 -0.031 0.000 0.995 527 V HN 0.578 nan 8.190 nan 0.000 0.424 528 V N 3.976 123.846 119.914 -0.074 0.000 2.588 528 V HA 0.882 5.002 4.120 -0.000 0.000 0.304 528 V C -0.176 175.876 176.094 -0.069 0.000 1.042 528 V CA -0.363 61.889 62.300 -0.081 0.000 0.877 528 V CB 2.042 33.818 31.823 -0.077 0.000 0.996 528 V HN 1.018 nan 8.190 nan 0.000 0.425 529 S N 1.666 117.318 115.700 -0.079 0.000 2.550 529 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 529 S C -0.487 174.041 174.600 -0.121 0.000 1.145 529 S CA -0.478 57.673 58.200 -0.082 0.000 0.852 529 S CB 2.096 65.267 63.200 -0.047 0.000 1.119 529 S HN 0.993 nan 8.310 nan 0.000 0.465 530 T N -0.885 113.570 114.554 -0.165 0.000 2.927 530 T HA 0.915 5.265 4.350 -0.000 0.000 0.281 530 T C 0.019 174.581 174.700 -0.229 0.000 0.998 530 T CA -0.402 61.533 62.100 -0.275 0.000 1.019 530 T CB 1.191 69.746 68.868 -0.522 0.000 1.061 530 T HN 1.907 nan 8.240 nan 0.000 0.518 531 A N 0.372 123.005 122.820 -0.312 0.000 2.608 531 A HA 0.826 5.146 4.320 -0.000 0.000 0.292 531 A C -0.255 177.161 177.584 -0.281 0.000 1.066 531 A CA -0.743 51.170 52.037 -0.207 0.000 0.676 531 A CB 0.677 19.682 19.000 0.008 0.000 1.277 531 A HN 1.537 nan 8.150 nan 0.000 0.413 532 A N 0.000 122.761 122.820 -0.099 0.000 2.425 532 A HA 0.743 5.063 4.320 -0.000 0.000 0.242 532 A C 0.511 178.145 177.584 0.083 0.000 1.077 532 A CA 0.612 52.660 52.037 0.018 0.000 0.781 532 A CB 0.098 19.166 19.000 0.112 0.000 1.020 532 A HN 2.582 nan 8.150 nan 0.000 0.494 533 A N 1.257 124.137 122.820 0.101 0.000 2.569 533 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 533 A C -0.642 177.006 177.584 0.106 0.000 1.136 533 A CA -0.426 51.710 52.037 0.165 0.000 0.710 533 A CB 1.389 20.508 19.000 0.198 0.000 1.303 533 A HN 1.436 nan 8.150 nan 0.000 0.413 534 M N 1.222 120.873 119.600 0.085 0.000 2.371 534 M HA 0.506 4.986 4.480 -0.000 0.000 0.287 534 M C -1.915 174.244 176.300 -0.235 0.000 1.149 534 M CA -0.528 54.709 55.300 -0.104 0.000 0.929 534 M CB 1.879 34.356 32.600 -0.204 0.000 1.683 534 M HN 0.495 nan 8.290 nan 0.000 0.470 535 V N 4.792 124.513 119.914 -0.322 0.000 2.583 535 V HA 0.225 4.345 4.120 -0.000 0.000 0.287 535 V C -1.271 174.512 176.094 -0.518 0.000 1.051 535 V CA 0.300 62.394 62.300 -0.343 0.000 1.010 535 V CB 0.972 32.567 31.823 -0.380 0.000 0.988 535 V HN 0.761 nan 8.190 nan 0.000 0.478 536 Y N 3.943 124.196 120.300 -0.078 0.000 2.705 536 Y HA 0.564 5.114 4.550 -0.000 0.000 0.355 536 Y C 0.957 176.819 175.900 -0.063 0.000 1.039 536 Y CA 0.283 58.349 58.100 -0.058 0.000 1.233 536 Y CB 1.232 39.664 38.460 -0.046 0.000 1.103 536 Y HN 0.912 nan 8.280 nan 0.000 0.624 537 G N 1.958 110.772 108.800 0.024 0.000 2.601 537 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.306 537 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.306 537 G C 1.152 176.034 174.900 -0.030 0.000 1.172 537 G CA 0.775 45.876 45.100 0.000 0.000 0.966 537 G HN 0.516 nan 8.290 nan 0.000 0.542 538 N N 1.666 120.363 118.700 -0.005 0.000 2.353 538 N HA 0.107 4.847 4.740 -0.000 0.000 0.185 538 N C 0.341 175.851 175.510 -0.000 0.000 1.098 538 N CA 1.114 54.158 53.050 -0.010 0.000 0.872 538 N CB 0.264 38.755 38.487 0.007 0.000 0.970 538 N HN 0.547 nan 8.380 nan 0.000 0.467 539 T N 1.296 115.866 114.554 0.026 0.000 2.875 539 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 539 T C -0.370 174.385 174.700 0.092 0.000 0.995 539 T CA -0.427 61.708 62.100 0.057 0.000 1.060 539 T CB 2.154 71.054 68.868 0.054 0.000 0.967 539 T HN -0.106 nan 8.240 nan 0.000 0.476 540 L N 2.567 123.863 121.223 0.123 0.000 2.341 540 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 540 L C -0.529 176.476 176.870 0.225 0.000 1.005 540 L CA -0.023 54.935 54.840 0.197 0.000 0.818 540 L CB 1.747 43.956 42.059 0.250 0.000 1.259 540 L HN 0.626 nan 8.230 nan 0.000 0.418 541 S N 3.884 119.725 115.700 0.235 0.000 2.536 541 S HA 0.881 5.351 4.470 -0.000 0.000 0.298 541 S C -1.602 173.069 174.600 0.117 0.000 1.083 541 S CA -0.379 57.824 58.200 0.005 0.000 0.995 541 S CB 1.491 64.745 63.200 0.089 0.000 1.058 541 S HN 0.531 nan 8.310 nan 0.000 0.488 542 Y N -1.428 118.934 120.300 0.103 0.000 2.604 542 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 542 Y C -0.535 175.414 175.900 0.083 0.000 1.158 542 Y CA -1.695 56.455 58.100 0.082 0.000 1.056 542 Y CB 0.219 38.719 38.460 0.068 0.000 1.330 542 Y HN 0.695 nan 8.280 nan 0.000 0.457 543 A N 1.689 124.643 122.820 0.224 0.000 2.462 543 A HA 0.589 4.909 4.320 -0.000 0.000 0.243 543 A C -0.058 177.677 177.584 0.251 0.000 1.076 543 A CA 0.158 52.299 52.037 0.175 0.000 0.773 543 A CB -0.165 18.901 19.000 0.110 0.000 1.010 543 A HN 1.544 nan 8.150 nan 0.000 0.493 544 V N 0.833 120.887 119.914 0.233 0.000 2.769 544 V HA 0.577 4.697 4.120 -0.000 0.000 0.312 544 V C 0.793 177.020 176.094 0.222 0.000 1.061 544 V CA -0.995 61.446 62.300 0.236 0.000 0.931 544 V CB 1.713 33.687 31.823 0.251 0.000 1.010 544 V HN 0.910 nan 8.190 nan 0.000 0.433 545 R N 0.621 121.209 120.500 0.146 0.000 2.119 545 R HA 0.132 4.472 4.340 -0.000 0.000 0.222 545 R C 0.869 177.307 176.300 0.230 0.000 1.088 545 R CA 1.063 57.227 56.100 0.107 0.000 0.984 545 R CB 0.105 30.431 30.300 0.042 0.000 0.884 545 R HN 0.823 nan 8.270 nan 0.000 0.447 546 T N -0.382 114.304 114.554 0.221 0.000 2.912 546 T HA 0.206 4.556 4.350 -0.000 0.000 0.288 546 T C 0.463 175.235 174.700 0.120 0.000 1.030 546 T CA -0.510 61.710 62.100 0.201 0.000 1.020 546 T CB 2.038 70.965 68.868 0.099 0.000 1.056 546 T HN 0.041 nan 8.240 nan 0.000 0.480 547 Q N 1.166 120.953 119.800 -0.022 0.000 2.360 547 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 547 Q C -0.246 175.730 176.000 -0.040 0.000 0.915 547 Q CA 0.006 55.730 55.803 -0.131 0.000 0.943 547 Q CB 0.348 28.903 28.738 -0.304 0.000 1.064 547 Q HN 0.628 nan 8.270 nan 0.000 0.511 548 D N 1.216 121.617 120.400 0.003 0.000 2.399 548 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 548 D C 0.409 176.731 176.300 0.036 0.000 1.133 548 D CA 0.398 54.410 54.000 0.019 0.000 0.890 548 D CB 0.845 41.662 40.800 0.028 0.000 1.201 548 D HN 0.112 nan 8.370 nan 0.000 0.432 549 G N 0.703 109.533 108.800 0.049 0.000 2.441 549 G HA2 0.276 4.236 3.960 -0.000 0.000 0.243 549 G HA3 0.276 4.236 3.960 -0.000 0.000 0.243 549 G C 0.427 175.362 174.900 0.058 0.000 1.281 549 G CA -0.317 44.835 45.100 0.086 0.000 0.854 549 G HN 0.442 nan 8.290 nan 0.000 0.560 550 M N 1.658 121.286 119.600 0.047 0.000 2.747 550 M HA 0.130 4.610 4.480 -0.000 0.000 0.402 550 M C 0.528 176.864 176.300 0.061 0.000 1.238 550 M CA -0.301 54.938 55.300 -0.101 0.000 0.877 550 M CB 0.778 33.094 32.600 -0.474 0.000 1.424 550 M HN 0.380 nan 8.290 nan 0.000 0.511 551 S N 1.425 117.260 115.700 0.225 0.000 2.626 551 S HA 0.194 4.664 4.470 -0.000 0.000 0.303 551 S C 1.282 175.938 174.600 0.093 0.000 1.256 551 S CA 1.321 59.663 58.200 0.237 0.000 1.069 551 S CB 0.237 63.545 63.200 0.181 0.000 0.807 551 S HN 0.875 nan 8.310 nan 0.000 0.500 552 G N 1.775 110.637 108.800 0.103 0.000 2.195 552 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 552 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 552 G C 0.230 175.241 174.900 0.184 0.000 0.984 552 G CA -0.102 45.036 45.100 0.063 0.000 0.633 552 G HN 1.280 nan 8.290 nan 0.000 0.525 553 A N 1.704 124.617 122.820 0.156 0.000 2.498 553 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 553 A C -1.328 176.280 177.584 0.039 0.000 1.068 553 A CA -0.184 51.906 52.037 0.088 0.000 0.766 553 A CB 0.226 19.201 19.000 -0.042 0.000 1.003 553 A HN 0.292 nan 8.150 nan 0.000 0.497 554 P HA 0.275 nan 4.420 nan 0.000 0.280 554 P C -0.831 176.291 177.300 -0.298 0.000 1.244 554 P CA -0.069 62.696 63.100 -0.558 0.000 0.784 554 P CB 1.091 32.102 31.700 -1.149 0.000 0.913 555 V N 4.331 124.108 119.914 -0.228 0.000 2.313 555 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 555 V C 0.414 176.402 176.094 -0.176 0.000 1.017 555 V CA -0.241 61.933 62.300 -0.210 0.000 0.823 555 V CB 0.861 32.567 31.823 -0.196 0.000 1.010 555 V HN 0.683 nan 8.190 nan 0.000 0.443 556 C N 3.985 123.182 119.300 -0.173 0.000 2.358 556 C HA 0.605 5.065 4.460 -0.000 0.000 0.354 556 C C 0.489 175.407 174.990 -0.120 0.000 1.183 556 C CA -0.819 58.123 59.018 -0.127 0.000 2.150 556 C CB 1.360 29.037 27.740 -0.104 0.000 2.361 556 C HN 0.981 nan 8.230 nan 0.000 0.535 557 D N 0.773 121.102 120.400 -0.118 0.000 2.414 557 D HA 0.089 4.729 4.640 -0.000 0.000 0.259 557 D C 0.978 177.109 176.300 -0.283 0.000 1.269 557 D CA -0.573 53.318 54.000 -0.181 0.000 1.028 557 D CB 0.359 41.069 40.800 -0.150 0.000 1.093 557 D HN 0.705 nan 8.370 nan 0.000 0.545 558 K N -1.171 118.906 120.400 -0.540 0.000 2.442 558 K HA -0.174 4.146 4.320 -0.000 0.000 0.198 558 K C 0.650 176.960 176.600 -0.484 0.000 1.044 558 K CA 1.039 56.768 56.287 -0.931 0.000 0.948 558 K CB -0.434 31.444 32.500 -1.037 0.000 0.762 558 K HN 0.368 nan 8.250 nan 0.000 0.472 559 Y N -0.720 119.550 120.300 -0.050 0.000 2.458 559 Y HA 0.268 4.818 4.550 -0.000 0.000 0.256 559 Y C 1.471 177.463 175.900 0.153 0.000 1.159 559 Y CA -0.207 57.967 58.100 0.124 0.000 1.261 559 Y CB 0.095 38.607 38.460 0.087 0.000 1.119 559 Y HN 0.492 nan 8.280 nan 0.000 0.524 560 C N 0.132 119.529 119.300 0.163 0.000 5.094 560 C HA -0.196 4.264 4.460 -0.000 0.000 0.230 560 C C 0.775 175.805 174.990 0.066 0.000 1.190 560 C CA -0.186 58.905 59.018 0.121 0.000 1.390 560 C CB -2.219 nan 27.740 nan 0.000 1.816 560 C HN 0.236 nan 8.230 nan 0.000 0.654 561 R N 0.546 121.080 120.500 0.056 0.000 2.410 561 R HA 0.598 4.938 4.340 -0.000 0.000 0.288 561 R C 0.091 176.382 176.300 -0.015 0.000 1.051 561 R CA -0.032 56.082 56.100 0.025 0.000 1.021 561 R CB 1.355 31.671 30.300 0.028 0.000 1.032 561 R HN 1.114 nan 8.270 nan 0.000 0.481 562 V N 5.030 124.939 119.914 -0.009 0.000 2.508 562 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 562 V C 1.075 177.181 176.094 0.020 0.000 1.041 562 V CA 0.207 62.478 62.300 -0.049 0.000 1.016 562 V CB 0.278 32.043 31.823 -0.097 0.000 0.984 562 V HN 0.706 nan 8.190 nan 0.000 0.478 563 L N 6.354 127.580 121.223 0.004 0.000 2.316 563 L HA 0.590 4.930 4.340 -0.000 0.000 0.207 563 L C 0.815 177.788 176.870 0.171 0.000 1.070 563 L CA 0.867 55.760 54.840 0.088 0.000 0.820 563 L CB 0.058 42.158 42.059 0.069 0.000 0.992 563 L HN 0.769 nan 8.230 nan 0.000 0.466 564 A N -0.813 122.070 122.820 0.105 0.000 2.610 564 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 564 A C -1.556 176.089 177.584 0.101 0.000 1.086 564 A CA -0.396 51.719 52.037 0.130 0.000 0.677 564 A CB 1.527 20.626 19.000 0.165 0.000 1.278 564 A HN -0.234 nan 8.150 nan 0.000 0.414 565 V N 1.753 121.749 119.914 0.136 0.000 2.378 565 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 565 V C 0.090 176.292 176.094 0.180 0.000 1.016 565 V CA -0.368 62.031 62.300 0.164 0.000 0.840 565 V CB 0.987 32.888 31.823 0.131 0.000 0.994 565 V HN 0.991 nan 8.190 nan 0.000 0.431 566 H N 4.512 123.658 119.070 0.127 0.000 3.034 566 H HA 0.079 4.635 4.556 0.000 0.000 0.324 566 H C 0.826 176.236 175.328 0.135 0.000 1.015 566 H CA 0.802 56.955 56.048 0.174 0.000 1.429 566 H CB 0.892 30.761 29.762 0.179 0.000 1.429 566 H HN 0.627 nan 8.280 nan 0.000 0.585 567 Q N 2.782 122.428 119.800 -0.257 0.000 2.606 567 Q HA 0.149 4.489 4.340 -0.000 0.000 0.215 567 Q C 0.305 176.276 176.000 -0.048 0.000 0.908 567 Q CA 0.796 56.581 55.803 -0.029 0.000 0.908 567 Q CB 0.627 29.341 28.738 -0.039 0.000 1.120 567 Q HN 0.661 nan 8.270 nan 0.000 0.628 568 T N 1.154 115.511 114.554 -0.328 0.000 2.792 568 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 568 T C -1.864 172.730 174.700 -0.176 0.000 1.310 568 T CA -0.795 61.209 62.100 -0.160 0.000 1.007 568 T CB 1.348 70.135 68.868 -0.135 0.000 1.335 568 T HN 0.338 nan 8.240 nan 0.000 0.504 569 N N 0.483 119.167 118.700 -0.026 0.000 2.240 569 N HA 0.490 5.230 4.740 -0.000 0.000 0.302 569 N C -1.392 174.081 175.510 -0.062 0.000 1.106 569 N CA -0.629 52.406 53.050 -0.026 0.000 0.778 569 N CB 2.090 40.618 38.487 0.069 0.000 1.431 569 N HN 0.700 nan 8.380 nan 0.000 0.479 570 T N -1.414 113.092 114.554 -0.079 0.000 2.892 570 T HA 0.596 4.946 4.350 -0.000 0.000 0.311 570 T C 0.809 175.460 174.700 -0.081 0.000 1.033 570 T CA 0.115 62.165 62.100 -0.082 0.000 0.991 570 T CB 0.516 69.332 68.868 -0.086 0.000 0.981 570 T HN 1.066 nan 8.240 nan 0.000 0.457 571 G N 2.925 111.655 108.800 -0.117 0.000 2.583 571 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.292 571 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.292 571 G C -0.019 174.750 174.900 -0.218 0.000 1.203 571 G CA 0.383 45.371 45.100 -0.187 0.000 0.987 571 G HN 0.753 nan 8.290 nan 0.000 0.554 572 Y N 2.537 122.837 120.300 -0.000 0.000 2.470 572 Y HA 0.414 4.964 4.550 0.000 0.000 0.302 572 Y C 1.538 177.441 175.900 0.005 0.000 1.194 572 Y CA 0.912 59.019 58.100 0.012 0.000 1.271 572 Y CB 0.142 38.612 38.460 0.016 0.000 1.092 572 Y HN 0.347 nan 8.280 nan 0.000 0.513 573 T N 0.235 114.833 114.554 0.072 0.000 2.772 573 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 573 T C 0.602 175.240 174.700 -0.104 0.000 0.994 573 T CA -0.684 61.407 62.100 -0.015 0.000 0.951 573 T CB 1.101 69.941 68.868 -0.047 0.000 0.933 573 T HN 0.389 nan 8.240 nan 0.000 0.447 574 G N 1.342 110.010 108.800 -0.220 0.000 2.451 574 G HA2 0.639 4.599 3.960 -0.000 0.000 0.303 574 G HA3 0.639 4.599 3.960 -0.000 0.000 0.303 574 G C -0.190 174.251 174.900 -0.765 0.000 1.166 574 G CA -0.752 44.130 45.100 -0.362 0.000 0.884 574 G HN 0.886 nan 8.290 nan 0.000 0.514 575 G N -1.118 107.328 108.800 -0.590 0.000 2.617 575 G HA2 0.801 4.761 3.960 -0.000 0.000 0.306 575 G HA3 0.801 4.761 3.960 -0.000 0.000 0.306 575 G C -0.830 173.912 174.900 -0.264 0.000 1.360 575 G CA 0.132 44.983 45.100 -0.414 0.000 0.983 575 G HN 1.187 nan 8.290 nan 0.000 0.496 576 A N 0.956 123.772 122.820 -0.006 0.000 2.515 576 A HA 0.824 5.144 4.320 -0.000 0.000 0.296 576 A C -0.985 176.651 177.584 0.087 0.000 1.094 576 A CA -0.600 51.506 52.037 0.114 0.000 0.718 576 A CB 1.963 21.169 19.000 0.343 0.000 1.307 576 A HN 1.129 nan 8.150 nan 0.000 0.408 577 V N 2.232 122.190 119.914 0.073 0.000 2.370 577 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 577 V C 0.048 176.192 176.094 0.085 0.000 1.029 577 V CA -0.205 62.129 62.300 0.057 0.000 0.870 577 V CB 0.834 32.673 31.823 0.028 0.000 0.984 577 V HN 0.702 nan 8.190 nan 0.000 0.451 578 I N 5.318 125.937 120.570 0.082 0.000 2.775 578 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 578 I C 0.176 176.372 176.117 0.131 0.000 1.203 578 I CA 0.908 62.280 61.300 0.121 0.000 1.433 578 I CB 0.358 38.399 38.000 0.069 0.000 1.354 578 I HN 0.535 nan 8.210 nan 0.000 0.579 579 I N 5.719 126.395 120.570 0.175 0.000 2.493 579 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 579 I C -0.722 175.532 176.117 0.227 0.000 0.998 579 I CA -0.448 60.965 61.300 0.188 0.000 1.137 579 I CB 0.947 39.068 38.000 0.202 0.000 1.310 579 I HN 0.516 nan 8.210 nan 0.000 0.445 580 D N 7.559 128.099 120.400 0.234 0.000 2.269 580 D HA 0.320 4.960 4.640 -0.000 0.000 0.244 580 D C -1.999 174.509 176.300 0.347 0.000 0.992 580 D CA -1.400 52.744 54.000 0.240 0.000 0.894 580 D CB 2.383 43.294 40.800 0.184 0.000 1.248 580 D HN 0.284 nan 8.370 nan 0.000 0.468 581 P HA -0.119 nan 4.420 nan 0.000 0.219 581 P C 1.313 178.789 177.300 0.293 0.000 1.146 581 P CA 1.410 64.677 63.100 0.279 0.000 0.808 581 P CB 0.117 31.880 31.700 0.105 0.000 0.779 582 T N -4.424 110.262 114.554 0.220 0.000 3.035 582 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 582 T C 1.378 176.191 174.700 0.187 0.000 1.109 582 T CA 0.922 63.127 62.100 0.175 0.000 1.119 582 T CB -0.778 68.167 68.868 0.128 0.000 0.900 582 T HN 0.012 nan 8.240 nan 0.000 0.503 583 D N 0.227 120.758 120.400 0.219 0.000 2.312 583 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 583 D C 1.303 177.567 176.300 -0.060 0.000 0.964 583 D CA 0.466 54.567 54.000 0.168 0.000 0.877 583 D CB -0.279 40.645 40.800 0.207 0.000 0.924 583 D HN 0.432 nan 8.370 nan 0.000 0.515 584 F N 0.482 120.236 119.950 -0.327 0.000 2.234 584 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 584 F C 1.260 176.429 175.800 -1.053 0.000 1.087 584 F CA 0.998 58.394 58.000 -1.008 0.000 1.340 584 F CB 0.198 38.774 39.000 -0.706 0.000 1.031 584 F HN -0.037 nan 8.300 nan 0.000 0.500 585 H N -1.261 117.743 119.070 -0.110 0.000 2.851 585 H HA 0.311 4.867 4.556 -0.000 0.000 0.372 585 H C -2.112 173.025 175.328 -0.317 0.000 1.158 585 H CA -1.889 53.950 56.048 -0.348 0.000 1.159 585 H CB 1.383 31.018 29.762 -0.212 0.000 1.757 585 H HN -0.195 nan 8.280 nan 0.000 0.546 586 P HA 0.000 nan 4.420 nan 0.000 0.216 586 P CA 0.000 63.001 63.100 -0.166 0.000 0.800 586 P CB 0.000 31.553 31.700 -0.244 0.000 0.726