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_F 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 0.000 176.405 176.600 -0.326 0.000 0.988 -7 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 -7 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 -6 H N 0.090 119.107 119.070 -0.088 0.000 2.615 -6 H HA 0.179 4.735 4.556 0.000 0.000 0.363 -6 H C 0.151 175.322 175.328 -0.261 0.000 1.148 -6 H CA 0.223 56.210 56.048 -0.102 0.000 1.401 -6 H CB 0.559 30.330 29.762 0.016 0.000 1.461 -6 H HN 0.066 nan 8.280 nan 0.000 0.588 -5 H N 2.416 121.451 119.070 -0.058 0.000 2.846 -5 H HA 0.067 4.623 4.556 0.000 0.000 0.278 -5 H C -0.250 174.923 175.328 -0.259 0.000 1.117 -5 H CA -0.384 55.500 56.048 -0.273 0.000 1.406 -5 H CB -0.101 29.418 29.762 -0.404 0.000 1.445 -5 H HN 0.759 nan 8.280 nan 0.000 0.469 -4 H N 1.151 120.257 119.070 0.060 0.000 2.683 -4 H HA 0.338 4.894 4.556 0.000 0.000 0.270 -4 H C -0.225 175.024 175.328 -0.132 0.000 1.201 -4 H CA -0.586 55.429 56.048 -0.055 0.000 1.277 -4 H CB -0.070 29.673 29.762 -0.032 0.000 1.400 -4 H HN 0.579 nan 8.280 nan 0.000 0.504 -3 H N 1.745 120.607 119.070 -0.346 0.000 2.517 -3 H HA 0.388 4.944 4.556 0.000 0.000 0.346 -3 H C -0.035 174.901 175.328 -0.654 0.000 1.222 -3 H CA -0.978 54.821 56.048 -0.415 0.000 1.314 -3 H CB 1.283 30.913 29.762 -0.220 0.000 1.609 -3 H HN 0.633 nan 8.280 nan 0.000 0.571 -2 H N -0.647 118.432 119.070 0.015 0.000 2.946 -2 H HA 0.206 4.762 4.556 0.000 0.000 0.365 -2 H C -0.109 175.197 175.328 -0.036 0.000 1.197 -2 H CA -0.620 55.369 56.048 -0.098 0.000 1.131 -2 H CB 1.423 31.047 29.762 -0.229 0.000 1.849 -2 H HN 0.874 nan 8.280 nan 0.000 0.555 433 K N 6.606 127.054 120.400 0.080 0.000 2.562 433 K HA 0.364 4.684 4.320 0.000 0.000 0.206 433 K C -2.132 174.523 176.600 0.092 0.000 1.033 433 K CA -1.442 54.903 56.287 0.096 0.000 1.029 433 K CB 1.447 34.017 32.500 0.117 0.000 1.393 433 K HN 0.184 nan 8.250 nan 0.000 0.539 434 P HA -0.108 nan 4.420 nan 0.000 0.223 434 P C 1.270 178.657 177.300 0.146 0.000 1.151 434 P CA 0.730 63.856 63.100 0.043 0.000 0.787 434 P CB 0.317 32.015 31.700 -0.003 0.000 0.788 435 G N 0.186 109.098 108.800 0.186 0.000 2.559 435 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 435 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 435 G C 1.347 176.509 174.900 0.438 0.000 1.126 435 G CA 0.592 45.867 45.100 0.292 0.000 0.778 435 G HN 0.350 nan 8.290 nan 0.000 0.543 436 A N -0.255 122.783 122.820 0.364 0.000 2.251 436 A HA 0.556 4.876 4.320 0.000 0.000 0.209 436 A C 0.811 178.721 177.584 0.544 0.000 1.187 436 A CA -0.187 52.139 52.037 0.481 0.000 0.823 436 A CB -0.048 19.155 19.000 0.338 0.000 0.846 436 A HN 0.298 nan 8.150 nan 0.000 0.486 437 L N 0.151 121.660 121.223 0.476 0.000 2.343 437 L HA 0.504 4.844 4.340 0.000 0.000 0.275 437 L C 0.232 177.463 176.870 0.602 0.000 1.056 437 L CA -0.853 54.227 54.840 0.400 0.000 0.804 437 L CB 1.475 43.655 42.059 0.201 0.000 1.203 437 L HN 0.535 nan 8.230 nan 0.000 0.440 438 C N 0.190 119.704 119.300 0.358 0.000 3.318 438 C HA 0.840 5.300 4.460 0.000 0.000 0.329 438 C C -0.458 174.660 174.990 0.213 0.000 1.449 438 C CA -0.826 58.399 59.018 0.346 0.000 1.397 438 C CB 1.420 29.237 27.740 0.129 0.000 1.810 438 C HN 0.455 nan 8.230 nan 0.000 0.449 439 V N 2.279 122.252 119.914 0.100 0.000 2.459 439 V HA 0.511 4.631 4.120 0.000 0.000 0.295 439 V C -0.404 175.704 176.094 0.022 0.000 1.029 439 V CA -0.304 62.019 62.300 0.038 0.000 0.874 439 V CB 1.477 33.267 31.823 -0.054 0.000 0.985 439 V HN 0.702 nan 8.190 nan 0.000 0.438 440 I N 3.431 124.002 120.570 0.002 0.000 2.336 440 I HA 0.435 4.606 4.170 0.000 0.000 0.292 440 I C -0.301 175.814 176.117 -0.002 0.000 0.991 440 I CA -0.330 60.962 61.300 -0.013 0.000 1.227 440 I CB 1.270 39.237 38.000 -0.054 0.000 1.366 440 I HN 0.686 nan 8.210 nan 0.000 0.466 441 D N 4.648 125.055 120.400 0.011 0.000 2.391 441 D HA 0.614 5.254 4.640 0.000 0.000 0.245 441 D C -0.450 175.860 176.300 0.018 0.000 1.069 441 D CA -0.108 53.901 54.000 0.014 0.000 0.831 441 D CB 1.515 42.327 40.800 0.020 0.000 1.204 441 D HN 0.719 nan 8.370 nan 0.000 0.503 442 T N 0.487 115.049 114.554 0.013 0.000 2.883 442 T HA 0.503 4.853 4.350 0.000 0.000 0.296 442 T C -2.067 172.643 174.700 0.017 0.000 1.117 442 T CA -1.771 60.340 62.100 0.018 0.000 1.006 442 T CB 1.618 70.492 68.868 0.010 0.000 1.191 442 T HN 0.012 nan 8.240 nan 0.000 0.508 443 P HA -0.037 nan 4.420 nan 0.000 0.217 443 P C 0.889 178.198 177.300 0.015 0.000 1.148 443 P CA 1.082 64.192 63.100 0.016 0.000 0.828 443 P CB 0.079 31.790 31.700 0.018 0.000 0.783 444 E N -1.222 118.988 120.200 0.017 0.000 2.299 444 E HA 0.269 4.619 4.350 0.000 0.000 0.193 444 E C 1.261 177.874 176.600 0.021 0.000 0.998 444 E CA 0.753 57.164 56.400 0.019 0.000 0.851 444 E CB -0.212 29.502 29.700 0.023 0.000 0.795 444 E HN 0.249 nan 8.360 nan 0.000 0.492 445 G N -0.876 107.935 108.800 0.019 0.000 2.350 445 G HA2 0.114 4.074 3.960 0.000 0.000 0.276 445 G HA3 0.114 4.074 3.960 0.000 0.000 0.276 445 G C -1.406 173.502 174.900 0.014 0.000 1.313 445 G CA -1.029 44.082 45.100 0.020 0.000 0.903 445 G HN -0.047 nan 8.290 nan 0.000 0.490 446 K N -0.740 119.670 120.400 0.017 0.000 2.340 446 K HA 0.752 5.072 4.320 0.000 0.000 0.244 446 K C -0.033 176.575 176.600 0.012 0.000 0.973 446 K CA -0.293 56.001 56.287 0.012 0.000 0.828 446 K CB 2.325 34.834 32.500 0.014 0.000 1.226 446 K HN 1.055 nan 8.250 nan 0.000 0.437 447 G N -0.089 108.713 108.800 0.003 0.000 2.788 447 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 447 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 447 G C -1.288 173.631 174.900 0.033 0.000 1.392 447 G CA -0.405 44.697 45.100 0.004 0.000 0.810 447 G HN 0.362 nan 8.290 nan 0.000 0.508 448 T N -0.344 114.240 114.554 0.049 0.000 2.875 448 T HA 0.672 5.022 4.350 0.000 0.000 0.284 448 T C 0.370 175.100 174.700 0.050 0.000 0.995 448 T CA 0.210 62.368 62.100 0.096 0.000 1.060 448 T CB 1.464 70.401 68.868 0.114 0.000 0.967 448 T HN 0.907 nan 8.240 nan 0.000 0.476 449 G N 1.395 110.215 108.800 0.034 0.000 2.569 449 G HA2 0.787 4.747 3.960 0.000 0.000 0.300 449 G HA3 0.787 4.747 3.960 0.000 0.000 0.300 449 G C -1.479 173.404 174.900 -0.027 0.000 1.269 449 G CA -0.946 44.097 45.100 -0.094 0.000 0.959 449 G HN 0.669 nan 8.290 nan 0.000 0.478 450 F N -1.386 118.410 119.950 -0.258 0.000 2.591 450 F HA 0.750 5.277 4.527 0.000 0.000 0.309 450 F C -1.466 174.173 175.800 -0.268 0.000 1.098 450 F CA -2.174 55.690 58.000 -0.227 0.000 0.937 450 F CB 1.264 40.237 39.000 -0.044 0.000 1.250 450 F HN 0.308 nan 8.300 nan 0.000 0.447 451 F N 1.900 121.945 119.950 0.159 0.000 2.467 451 F HA 0.526 5.053 4.527 0.000 0.000 0.362 451 F C 0.675 176.585 175.800 0.183 0.000 1.090 451 F CA -0.137 57.903 58.000 0.067 0.000 1.202 451 F CB 1.284 40.288 39.000 0.006 0.000 1.113 451 F HN 0.665 nan 8.300 nan 0.000 0.541 452 S N 2.308 118.189 115.700 0.302 0.000 2.668 452 S HA 0.600 5.070 4.470 0.000 0.000 0.277 452 S C 0.140 174.901 174.600 0.269 0.000 1.170 452 S CA 0.017 58.413 58.200 0.326 0.000 0.994 452 S CB 0.637 64.112 63.200 0.458 0.000 1.051 452 S HN 1.305 nan 8.310 nan 0.000 0.484 453 G N 5.051 113.954 108.800 0.172 0.000 2.622 453 G HA2 -0.347 3.613 3.960 0.000 0.000 0.307 453 G HA3 -0.347 3.613 3.960 0.000 0.000 0.307 453 G C 0.490 175.462 174.900 0.120 0.000 1.226 453 G CA 0.799 45.964 45.100 0.108 0.000 0.997 453 G HN 0.876 nan 8.290 nan 0.000 0.551 454 N N 1.791 120.562 118.700 0.118 0.000 2.268 454 N HA 0.214 4.954 4.740 0.000 0.000 0.204 454 N C -0.319 175.269 175.510 0.130 0.000 1.124 454 N CA 0.690 53.803 53.050 0.106 0.000 0.838 454 N CB 0.143 38.678 38.487 0.078 0.000 0.994 454 N HN 0.451 nan 8.380 nan 0.000 0.489 455 D N -0.302 120.201 120.400 0.171 0.000 2.340 455 D HA 0.345 4.985 4.640 0.000 0.000 0.243 455 D C -0.208 176.126 176.300 0.057 0.000 0.988 455 D CA -0.371 53.713 54.000 0.140 0.000 0.959 455 D CB 1.961 42.902 40.800 0.235 0.000 1.226 455 D HN 0.012 nan 8.370 nan 0.000 0.509 456 I N 1.148 121.669 120.570 -0.082 0.000 2.339 456 I HA 0.228 4.399 4.170 0.000 0.000 0.290 456 I C -0.294 175.573 176.117 -0.417 0.000 0.994 456 I CA -0.793 60.310 61.300 -0.327 0.000 1.191 456 I CB 1.720 39.500 38.000 -0.367 0.000 1.343 456 I HN -0.119 nan 8.210 nan 0.000 0.458 457 V N 4.966 124.437 119.914 -0.738 0.000 2.483 457 V HA 0.662 4.782 4.120 0.000 0.000 0.295 457 V C 0.073 175.673 176.094 -0.823 0.000 1.035 457 V CA -0.248 61.478 62.300 -0.957 0.000 0.896 457 V CB 1.700 32.726 31.823 -1.329 0.000 0.986 457 V HN 0.847 nan 8.190 nan 0.000 0.447 458 T N 2.070 116.285 114.554 -0.566 0.000 2.671 458 T HA 0.709 5.059 4.350 0.000 0.000 0.300 458 T C -0.760 173.773 174.700 -0.278 0.000 1.238 458 T CA 0.189 62.103 62.100 -0.309 0.000 1.020 458 T CB 1.675 70.392 68.868 -0.251 0.000 1.503 458 T HN 1.065 nan 8.240 nan 0.000 0.497 459 A N 0.714 123.411 122.820 -0.206 0.000 2.388 459 A HA 0.669 4.989 4.320 0.000 0.000 0.257 459 A C 1.639 179.062 177.584 -0.268 0.000 1.095 459 A CA 0.394 52.305 52.037 -0.210 0.000 0.791 459 A CB -0.079 18.796 19.000 -0.208 0.000 1.029 459 A HN 1.252 nan 8.150 nan 0.000 0.489 460 A N 1.225 123.939 122.820 -0.177 0.000 1.940 460 A HA -0.207 4.113 4.320 0.000 0.000 0.219 460 A C 1.826 179.347 177.584 -0.104 0.000 1.176 460 A CA 1.976 53.928 52.037 -0.142 0.000 0.631 460 A CB -1.035 17.911 19.000 -0.090 0.000 0.814 460 A HN 1.110 nan 8.150 nan 0.000 0.446 461 H N -1.254 117.776 119.070 -0.067 0.000 2.524 461 H HA 0.056 4.612 4.556 0.000 0.000 0.282 461 H C 1.712 177.017 175.328 -0.037 0.000 1.016 461 H CA 1.291 57.311 56.048 -0.047 0.000 1.270 461 H CB -0.713 29.027 29.762 -0.037 0.000 1.394 461 H HN 0.235 nan 8.280 nan 0.000 0.568 462 V N 1.207 120.824 119.914 -0.494 0.000 2.343 462 V HA -0.200 3.920 4.120 0.000 0.000 0.247 462 V C 2.809 178.821 176.094 -0.137 0.000 1.051 462 V CA 1.401 63.526 62.300 -0.291 0.000 1.036 462 V CB -0.412 31.234 31.823 -0.295 0.000 0.654 462 V HN 0.275 nan 8.190 nan 0.000 0.451 463 V N -0.733 119.099 119.914 -0.138 0.000 2.500 463 V HA 0.258 4.378 4.120 0.000 0.000 0.243 463 V C 1.799 177.861 176.094 -0.052 0.000 1.039 463 V CA 1.407 63.652 62.300 -0.092 0.000 1.053 463 V CB -0.656 31.096 31.823 -0.118 0.000 0.695 463 V HN 0.723 nan 8.190 nan 0.000 0.463 464 G N 0.841 109.615 108.800 -0.043 0.000 2.561 464 G HA2 -0.362 3.598 3.960 0.000 0.000 0.289 464 G HA3 -0.362 3.598 3.960 0.000 0.000 0.289 464 G C 0.483 175.370 174.900 -0.021 0.000 1.169 464 G CA 0.550 45.642 45.100 -0.014 0.000 0.980 464 G HN 0.399 nan 8.290 nan 0.000 0.550 465 N N 2.259 120.954 118.700 -0.008 0.000 2.270 465 N HA 0.097 4.837 4.740 0.000 0.000 0.198 465 N C 0.407 175.917 175.510 -0.001 0.000 1.117 465 N CA 0.274 53.321 53.050 -0.006 0.000 0.845 465 N CB -0.198 38.290 38.487 0.002 0.000 0.980 465 N HN 0.560 nan 8.380 nan 0.000 0.486 466 N N -0.381 118.318 118.700 -0.002 0.000 2.513 466 N HA 0.016 4.756 4.740 0.000 0.000 0.268 466 N C 1.442 176.944 175.510 -0.013 0.000 1.180 466 N CA 0.232 53.291 53.050 0.015 0.000 0.948 466 N CB 1.028 39.529 38.487 0.024 0.000 1.083 466 N HN 0.120 nan 8.380 nan 0.000 0.455 467 T N -1.393 113.167 114.554 0.010 0.000 3.031 467 T HA 0.150 4.500 4.350 0.000 0.000 0.254 467 T C 0.083 174.580 174.700 -0.338 0.000 1.060 467 T CA 0.593 62.619 62.100 -0.123 0.000 1.135 467 T CB -0.068 68.772 68.868 -0.047 0.000 0.896 467 T HN 0.247 nan 8.240 nan 0.000 0.472 468 F N 1.991 121.945 119.950 0.007 0.000 2.540 468 F HA 0.658 5.185 4.527 0.000 0.000 0.317 468 F C -0.244 175.558 175.800 0.005 0.000 1.104 468 F CA -1.346 56.660 58.000 0.010 0.000 0.913 468 F CB 2.323 41.333 39.000 0.016 0.000 1.170 468 F HN 0.058 nan 8.300 nan 0.000 0.450 469 V N -0.170 119.842 119.914 0.164 0.000 3.046 469 V HA 0.660 4.780 4.120 0.000 0.000 0.316 469 V C -0.895 175.267 176.094 0.113 0.000 1.104 469 V CA -0.929 61.429 62.300 0.097 0.000 1.006 469 V CB 2.036 33.873 31.823 0.023 0.000 1.058 469 V HN 0.663 nan 8.190 nan 0.000 0.440 470 N N 0.635 119.385 118.700 0.082 0.000 2.473 470 N HA 0.691 5.431 4.740 0.000 0.000 0.291 470 N C -1.066 174.497 175.510 0.088 0.000 1.083 470 N CA -0.239 52.867 53.050 0.092 0.000 0.951 470 N CB 2.008 40.536 38.487 0.069 0.000 1.164 470 N HN 0.655 nan 8.380 nan 0.000 0.480 471 V N 1.074 121.073 119.914 0.142 0.000 2.540 471 V HA 0.302 4.422 4.120 0.000 0.000 0.302 471 V C -0.291 175.951 176.094 0.246 0.000 1.035 471 V CA -0.831 61.560 62.300 0.152 0.000 0.873 471 V CB 1.997 33.895 31.823 0.126 0.000 0.992 471 V HN 0.722 nan 8.190 nan 0.000 0.428 472 C N 6.089 125.503 119.300 0.190 0.000 2.322 472 C HA 0.784 5.244 4.460 0.000 0.000 0.324 472 C C -1.066 174.105 174.990 0.302 0.000 1.284 472 C CA -0.482 58.654 59.018 0.197 0.000 1.606 472 C CB 0.001 27.774 27.740 0.054 0.000 2.251 472 C HN 0.870 nan 8.230 nan 0.000 0.502 473 Y N 4.202 124.633 120.300 0.220 0.000 2.401 473 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 473 Y C 0.432 176.444 175.900 0.185 0.000 1.071 473 Y CA -0.278 57.960 58.100 0.230 0.000 1.049 473 Y CB 0.882 39.533 38.460 0.318 0.000 1.239 473 Y HN 0.836 nan 8.280 nan 0.000 0.437 474 E N 4.201 124.190 120.200 -0.352 0.000 2.403 474 E HA -0.265 4.085 4.350 0.000 0.000 0.241 474 E C 1.010 177.564 176.600 -0.076 0.000 1.201 474 E CA 1.627 57.870 56.400 -0.261 0.000 0.721 474 E CB -1.318 28.185 29.700 -0.329 0.000 1.245 474 E HN 1.339 nan 8.360 nan 0.000 0.392 475 G N -1.089 107.682 108.800 -0.049 0.000 2.176 475 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 475 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 475 G C -0.108 174.779 174.900 -0.022 0.000 0.979 475 G CA 0.293 45.373 45.100 -0.034 0.000 0.641 475 G HN 0.293 nan 8.290 nan 0.000 0.530 476 L N 1.396 122.627 121.223 0.014 0.000 2.341 476 L HA 0.848 5.188 4.340 0.000 0.000 0.278 476 L C 0.092 176.919 176.870 -0.071 0.000 1.005 476 L CA -1.185 53.606 54.840 -0.081 0.000 0.818 476 L CB 1.340 43.299 42.059 -0.166 0.000 1.259 476 L HN 0.104 nan 8.230 nan 0.000 0.418 477 M N 5.057 124.567 119.600 -0.150 0.000 2.209 477 M HA 0.348 4.828 4.480 0.000 0.000 0.355 477 M C -1.306 174.892 176.300 -0.170 0.000 1.171 477 M CA -0.088 55.184 55.300 -0.048 0.000 1.069 477 M CB 1.117 33.706 32.600 -0.019 0.000 1.622 477 M HN 0.518 nan 8.290 nan 0.000 0.459 478 Y N -0.103 120.230 120.300 0.055 0.000 2.524 478 Y HA 0.386 4.937 4.550 0.000 0.000 0.344 478 Y C 0.166 176.102 175.900 0.060 0.000 1.012 478 Y CA -0.946 57.187 58.100 0.055 0.000 1.068 478 Y CB 1.551 40.052 38.460 0.068 0.000 1.249 478 Y HN 0.556 nan 8.280 nan 0.000 0.468 479 E N 1.541 121.876 120.200 0.225 0.000 2.227 479 E HA 0.702 5.052 4.350 0.000 0.000 0.282 479 E C -1.309 175.435 176.600 0.240 0.000 1.015 479 E CA -0.532 55.985 56.400 0.195 0.000 0.823 479 E CB 0.883 30.655 29.700 0.119 0.000 1.081 479 E HN 0.728 nan 8.360 nan 0.000 0.396 480 A N 4.555 127.518 122.820 0.239 0.000 2.413 480 A HA 0.487 4.808 4.320 0.000 0.000 0.307 480 A C -1.079 176.588 177.584 0.139 0.000 1.087 480 A CA -0.801 51.341 52.037 0.174 0.000 0.750 480 A CB 1.516 20.564 19.000 0.080 0.000 1.296 480 A HN 0.608 nan 8.150 nan 0.000 0.423 481 K N 1.536 121.931 120.400 -0.009 0.000 2.206 481 K HA 0.552 4.872 4.320 0.000 0.000 0.264 481 K C -0.935 175.532 176.600 -0.222 0.000 0.967 481 K CA -0.517 55.567 56.287 -0.339 0.000 0.844 481 K CB 1.321 33.573 32.500 -0.413 0.000 1.099 481 K HN 0.474 nan 8.250 nan 0.000 0.441 482 V N 5.695 125.450 119.914 -0.265 0.000 2.485 482 V HA -0.002 4.118 4.120 0.000 0.000 0.287 482 V C 1.576 177.615 176.094 -0.091 0.000 1.022 482 V CA 0.346 62.559 62.300 -0.144 0.000 1.067 482 V CB 0.817 32.558 31.823 -0.137 0.000 0.967 482 V HN 0.877 nan 8.190 nan 0.000 0.479 483 R N 3.860 124.358 120.500 -0.003 0.000 2.064 483 R HA 0.057 4.397 4.340 0.000 0.000 0.221 483 R C -0.148 176.246 176.300 0.156 0.000 1.136 483 R CA 0.635 56.769 56.100 0.058 0.000 0.980 483 R CB 0.284 30.634 30.300 0.082 0.000 0.876 483 R HN 0.648 nan 8.270 nan 0.000 0.437 484 Y N 0.146 120.462 120.300 0.026 0.000 2.442 484 Y HA 0.366 4.917 4.550 0.000 0.000 0.330 484 Y C -1.645 174.317 175.900 0.103 0.000 1.100 484 Y CA -1.405 56.721 58.100 0.043 0.000 1.034 484 Y CB 1.809 40.257 38.460 -0.021 0.000 1.285 484 Y HN -0.087 nan 8.280 nan 0.000 0.440 485 M N 8.942 128.302 119.600 -0.400 0.000 2.065 485 M HA 0.340 4.820 4.480 0.000 0.000 0.332 485 M C -2.624 173.291 176.300 -0.641 0.000 0.988 485 M CA -1.772 53.270 55.300 -0.429 0.000 0.944 485 M CB 0.522 33.006 32.600 -0.195 0.000 1.357 485 M HN 0.449 nan 8.290 nan 0.000 0.388 486 P HA 0.175 nan 4.420 nan 0.000 0.277 486 P C 0.534 177.725 177.300 -0.182 0.000 1.276 486 P CA -0.171 62.646 63.100 -0.471 0.000 0.788 486 P CB 1.348 32.892 31.700 -0.260 0.000 1.114 487 E N -0.219 119.942 120.200 -0.065 0.000 2.106 487 E HA -0.112 4.238 4.350 0.000 0.000 0.192 487 E C 0.355 176.934 176.600 -0.035 0.000 0.984 487 E CA 0.811 57.192 56.400 -0.033 0.000 0.806 487 E CB 0.014 29.716 29.700 0.004 0.000 0.750 487 E HN 0.321 nan 8.360 nan 0.000 0.458 488 K N 1.373 121.757 120.400 -0.026 0.000 2.440 488 K HA -0.049 4.271 4.320 0.000 0.000 0.270 488 K C -0.341 176.223 176.600 -0.060 0.000 0.980 488 K CA 0.016 56.288 56.287 -0.024 0.000 0.953 488 K CB 0.360 32.861 32.500 0.002 0.000 0.925 488 K HN 0.028 nan 8.250 nan 0.000 0.497 489 D N 2.699 123.072 120.400 -0.045 0.000 2.982 489 D HA 0.123 4.763 4.640 0.000 0.000 0.238 489 D C -0.281 175.964 176.300 -0.092 0.000 1.168 489 D CA 0.537 54.508 54.000 -0.049 0.000 0.947 489 D CB -0.469 40.328 40.800 -0.006 0.000 1.147 489 D HN 0.256 nan 8.370 nan 0.000 0.450 490 I N 0.138 120.606 120.570 -0.171 0.000 2.689 490 I HA 0.549 4.719 4.170 0.000 0.000 0.299 490 I C -0.352 175.498 176.117 -0.445 0.000 1.059 490 I CA -1.076 60.035 61.300 -0.316 0.000 1.055 490 I CB 2.195 39.979 38.000 -0.359 0.000 1.243 490 I HN -0.089 nan 8.210 nan 0.000 0.425 491 A N 4.988 127.465 122.820 -0.572 0.000 2.355 491 A HA 0.839 5.159 4.320 0.000 0.000 0.317 491 A C -1.436 175.709 177.584 -0.731 0.000 1.094 491 A CA -0.318 51.414 52.037 -0.508 0.000 0.764 491 A CB 0.711 19.521 19.000 -0.316 0.000 1.230 491 A HN 0.479 nan 8.150 nan 0.000 0.448 492 F N 1.750 121.551 119.950 -0.248 0.000 2.426 492 F HA 0.590 5.118 4.527 0.000 0.000 0.348 492 F C -0.014 175.691 175.800 -0.158 0.000 1.124 492 F CA -0.323 57.540 58.000 -0.228 0.000 1.008 492 F CB 1.655 40.540 39.000 -0.192 0.000 1.139 492 F HN 0.321 nan 8.300 nan 0.000 0.452 493 I N 2.367 122.923 120.570 -0.022 0.000 2.433 493 I HA 0.281 4.451 4.170 0.000 0.000 0.292 493 I C -0.073 176.044 176.117 -0.000 0.000 1.001 493 I CA -0.585 60.689 61.300 -0.042 0.000 1.119 493 I CB 1.983 39.922 38.000 -0.102 0.000 1.289 493 I HN 0.486 nan 8.210 nan 0.000 0.438 494 T N 4.654 119.215 114.554 0.010 0.000 2.817 494 T HA -0.021 4.329 4.350 0.000 0.000 0.295 494 T C 0.018 174.738 174.700 0.033 0.000 0.958 494 T CA -0.124 61.996 62.100 0.033 0.000 1.157 494 T CB 0.187 69.074 68.868 0.030 0.000 0.898 494 T HN 0.630 nan 8.240 nan 0.000 0.536 495 C N 7.290 126.622 119.300 0.054 0.000 2.633 495 C HA 0.212 4.672 4.460 0.000 0.000 0.415 495 C C -1.866 173.140 174.990 0.026 0.000 1.393 495 C CA -1.697 57.357 59.018 0.060 0.000 1.700 495 C CB -0.699 27.112 27.740 0.117 0.000 2.541 495 C HN 0.638 nan 8.230 nan 0.000 0.603 496 P HA 0.114 nan 4.420 nan 0.000 0.264 496 P C 0.762 178.057 177.300 -0.009 0.000 1.183 496 P CA 0.775 63.872 63.100 -0.005 0.000 0.763 496 P CB 0.422 32.084 31.700 -0.064 0.000 0.807 497 G N 2.700 111.532 108.800 0.055 0.000 2.448 497 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 497 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 497 G C 0.798 175.769 174.900 0.118 0.000 1.127 497 G CA 0.597 45.750 45.100 0.089 0.000 0.766 497 G HN 0.599 nan 8.290 nan 0.000 0.552 498 D N -0.481 119.945 120.400 0.044 0.000 2.339 498 D HA 0.068 4.708 4.640 0.000 0.000 0.217 498 D C 0.810 176.900 176.300 -0.350 0.000 1.050 498 D CA -0.417 53.540 54.000 -0.071 0.000 0.856 498 D CB -0.032 40.824 40.800 0.094 0.000 0.922 498 D HN 0.215 nan 8.370 nan 0.000 0.518 499 L N 1.982 122.972 121.223 -0.388 0.000 2.261 499 L HA 0.267 4.607 4.340 0.000 0.000 0.289 499 L C -1.180 175.480 176.870 -0.349 0.000 1.059 499 L CA -0.822 53.659 54.840 -0.599 0.000 0.816 499 L CB 0.139 41.596 42.059 -1.004 0.000 1.191 499 L HN -0.031 nan 8.230 nan 0.000 0.431 500 H N 5.951 124.903 119.070 -0.196 0.000 2.683 500 H HA 0.392 4.948 4.556 0.000 0.000 0.270 500 H C -2.082 173.079 175.328 -0.279 0.000 1.201 500 H CA -2.010 53.920 56.048 -0.196 0.000 1.277 500 H CB 0.308 30.032 29.762 -0.064 0.000 1.400 500 H HN 0.562 nan 8.280 nan 0.000 0.504 501 P HA -0.020 nan 4.420 nan 0.000 0.275 501 P C 1.110 178.291 177.300 -0.198 0.000 1.228 501 P CA -0.385 62.291 63.100 -0.707 0.000 0.786 501 P CB 1.526 32.245 31.700 -1.636 0.000 0.927 502 T N -1.318 113.260 114.554 0.040 0.000 3.055 502 T HA 0.313 4.663 4.350 0.000 0.000 0.265 502 T C 0.693 175.429 174.700 0.059 0.000 1.111 502 T CA 0.439 62.586 62.100 0.078 0.000 1.118 502 T CB -0.120 68.831 68.868 0.138 0.000 0.909 502 T HN 0.644 nan 8.240 nan 0.000 0.501 503 A N 0.362 123.218 122.820 0.060 0.000 2.572 503 A HA 0.822 5.142 4.320 0.000 0.000 0.295 503 A C -0.812 176.839 177.584 0.111 0.000 1.072 503 A CA -1.267 50.823 52.037 0.089 0.000 0.691 503 A CB 1.574 20.655 19.000 0.135 0.000 1.291 503 A HN 0.353 nan 8.150 nan 0.000 0.404 504 R N 0.239 120.814 120.500 0.125 0.000 2.837 504 R HA 0.708 5.048 4.340 0.000 0.000 0.271 504 R C -1.334 175.076 176.300 0.184 0.000 0.993 504 R CA -0.737 55.479 56.100 0.192 0.000 0.931 504 R CB 2.032 32.419 30.300 0.145 0.000 1.206 504 R HN 0.627 nan 8.270 nan 0.000 0.474 505 L N 1.749 123.121 121.223 0.248 0.000 2.322 505 L HA 0.535 4.875 4.340 0.000 0.000 0.279 505 L C -0.109 176.875 176.870 0.190 0.000 1.036 505 L CA -0.745 54.215 54.840 0.200 0.000 0.807 505 L CB 1.466 43.645 42.059 0.201 0.000 1.226 505 L HN 0.381 nan 8.230 nan 0.000 0.433 506 K N 1.931 122.402 120.400 0.119 0.000 2.221 506 K HA 0.592 4.912 4.320 0.000 0.000 0.243 506 K C -1.016 175.642 176.600 0.097 0.000 0.968 506 K CA -0.997 55.346 56.287 0.093 0.000 0.846 506 K CB 2.098 34.620 32.500 0.036 0.000 1.141 506 K HN 0.194 nan 8.250 nan 0.000 0.434 507 L N 0.533 121.813 121.223 0.095 0.000 2.456 507 L HA 0.205 4.545 4.340 0.000 0.000 0.257 507 L C 0.594 177.493 176.870 0.049 0.000 1.162 507 L CA 0.342 55.241 54.840 0.099 0.000 0.808 507 L CB 1.274 43.411 42.059 0.131 0.000 1.136 507 L HN 0.511 nan 8.230 nan 0.000 0.466 508 S N -0.324 115.399 115.700 0.038 0.000 2.554 508 S HA 0.302 4.772 4.470 0.000 0.000 0.278 508 S C 0.861 175.465 174.600 0.006 0.000 1.242 508 S CA -0.473 57.731 58.200 0.007 0.000 1.051 508 S CB 0.687 63.870 63.200 -0.030 0.000 0.986 508 S HN 0.595 nan 8.310 nan 0.000 0.502 509 K N 2.257 122.655 120.400 -0.004 0.000 2.166 509 K HA 0.175 4.495 4.320 0.000 0.000 0.201 509 K C -0.097 176.502 176.600 -0.003 0.000 1.052 509 K CA 0.453 56.739 56.287 -0.001 0.000 0.969 509 K CB 0.089 32.583 32.500 -0.011 0.000 0.761 509 K HN 0.463 nan 8.250 nan 0.000 0.459 510 N N 2.149 120.840 118.700 -0.014 0.000 2.904 510 N HA 0.212 4.952 4.740 0.000 0.000 0.257 510 N C -2.805 172.670 175.510 -0.059 0.000 1.363 510 N CA -1.048 51.992 53.050 -0.016 0.000 0.856 510 N CB 1.265 39.750 38.487 -0.003 0.000 1.166 510 N HN -0.019 nan 8.380 nan 0.000 0.499 511 P HA 0.078 nan 4.420 nan 0.000 0.270 511 P C -0.434 176.607 177.300 -0.433 0.000 1.242 511 P CA 0.024 62.911 63.100 -0.355 0.000 0.768 511 P CB 0.603 31.996 31.700 -0.511 0.000 0.820 512 D N 2.280 122.468 120.400 -0.355 0.000 2.412 512 D HA 0.109 4.749 4.640 0.000 0.000 0.224 512 D C -0.245 175.883 176.300 -0.288 0.000 1.093 512 D CA -0.495 53.363 54.000 -0.238 0.000 0.850 512 D CB 0.304 41.034 40.800 -0.116 0.000 1.046 512 D HN 0.255 nan 8.370 nan 0.000 0.507 513 Y N 1.576 121.868 120.300 -0.013 0.000 2.490 513 Y HA 0.004 4.555 4.550 0.000 0.000 0.281 513 Y C 2.483 178.371 175.900 -0.020 0.000 1.174 513 Y CA 0.272 58.361 58.100 -0.018 0.000 1.295 513 Y CB -0.104 38.349 38.460 -0.012 0.000 1.062 513 Y HN 0.428 nan 8.280 nan 0.000 0.522 514 S N -0.190 115.563 115.700 0.088 0.000 2.382 514 S HA -0.141 4.329 4.470 0.000 0.000 0.228 514 S C 0.948 175.585 174.600 0.062 0.000 1.027 514 S CA 0.737 58.977 58.200 0.067 0.000 0.991 514 S CB -0.931 62.298 63.200 0.048 0.000 0.823 514 S HN 0.403 nan 8.310 nan 0.000 0.469 515 C N -0.008 119.310 119.300 0.030 0.000 3.173 515 C HA 0.946 5.407 4.460 0.000 0.000 0.310 515 C C -0.513 174.471 174.990 -0.010 0.000 1.306 515 C CA -0.606 58.421 59.018 0.015 0.000 1.426 515 C CB 1.138 28.942 27.740 0.107 0.000 1.800 515 C HN 0.805 nan 8.230 nan 0.000 0.470 516 V N -1.133 118.790 119.914 0.015 0.000 3.130 516 V HA 0.922 5.043 4.120 0.000 0.000 0.310 516 V C -0.549 175.570 176.094 0.042 0.000 1.158 516 V CA -0.312 61.965 62.300 -0.039 0.000 1.029 516 V CB 1.585 33.288 31.823 -0.199 0.000 1.057 516 V HN 1.033 nan 8.190 nan 0.000 0.436 517 T N 1.742 116.295 114.554 -0.000 0.000 2.812 517 T HA 0.684 5.035 4.350 0.000 0.000 0.282 517 T C -0.590 174.036 174.700 -0.123 0.000 0.990 517 T CA -0.362 61.724 62.100 -0.023 0.000 0.960 517 T CB 1.411 70.312 68.868 0.056 0.000 0.948 517 T HN 0.783 nan 8.240 nan 0.000 0.438 518 V N 4.975 124.806 119.914 -0.138 0.000 2.398 518 V HA 0.549 4.669 4.120 0.000 0.000 0.286 518 V C -0.168 175.857 176.094 -0.115 0.000 1.026 518 V CA -0.722 61.489 62.300 -0.148 0.000 0.868 518 V CB 1.378 33.123 31.823 -0.129 0.000 0.982 518 V HN 0.853 nan 8.190 nan 0.000 0.443 519 M N 4.344 123.867 119.600 -0.128 0.000 2.253 519 M HA 0.837 5.317 4.480 0.000 0.000 0.314 519 M C -0.401 175.813 176.300 -0.143 0.000 1.019 519 M CA -0.357 54.865 55.300 -0.130 0.000 0.932 519 M CB 2.183 34.711 32.600 -0.121 0.000 1.606 519 M HN 0.764 nan 8.290 nan 0.000 0.430 520 A N 2.221 124.940 122.820 -0.168 0.000 2.587 520 A HA 0.797 5.117 4.320 0.000 0.000 0.293 520 A C -2.161 175.296 177.584 -0.210 0.000 1.087 520 A CA -0.608 51.342 52.037 -0.145 0.000 0.692 520 A CB 1.300 20.235 19.000 -0.107 0.000 1.291 520 A HN 0.689 nan 8.150 nan 0.000 0.407 521 Y N 0.368 120.675 120.300 0.011 0.000 2.350 521 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 521 Y C 0.058 175.961 175.900 0.005 0.000 1.006 521 Y CA -0.251 57.859 58.100 0.017 0.000 1.166 521 Y CB 1.747 40.226 38.460 0.032 0.000 1.168 521 Y HN 0.329 nan 8.280 nan 0.000 0.502 522 V N 5.716 125.729 119.914 0.165 0.000 2.349 522 V HA 0.264 4.384 4.120 0.000 0.000 0.284 522 V C 0.028 176.179 176.094 0.095 0.000 1.014 522 V CA -1.084 61.273 62.300 0.094 0.000 0.826 522 V CB 0.457 32.310 31.823 0.050 0.000 1.009 522 V HN 1.019 nan 8.190 nan 0.000 0.431 523 N N 4.269 123.015 118.700 0.077 0.000 1.347 523 N HA -0.302 4.438 4.740 0.000 0.000 0.141 523 N C 1.092 176.639 175.510 0.061 0.000 0.677 523 N CA 2.134 55.217 53.050 0.054 0.000 1.016 523 N CB -0.398 38.114 38.487 0.041 0.000 1.268 523 N HN 0.770 nan 8.380 nan 0.000 0.487 524 E N 1.741 121.975 120.200 0.056 0.000 2.442 524 E HA 0.178 4.528 4.350 0.000 0.000 0.195 524 E C -0.463 176.207 176.600 0.117 0.000 1.030 524 E CA 0.520 56.951 56.400 0.051 0.000 0.869 524 E CB 0.047 29.765 29.700 0.030 0.000 0.857 524 E HN 0.326 nan 8.360 nan 0.000 0.505 525 D N 0.146 120.634 120.400 0.147 0.000 2.217 525 D HA 0.204 4.844 4.640 0.000 0.000 0.248 525 D C -0.439 175.984 176.300 0.206 0.000 1.008 525 D CA -0.693 53.398 54.000 0.153 0.000 0.914 525 D CB 1.887 42.737 40.800 0.083 0.000 1.182 525 D HN -0.025 nan 8.370 nan 0.000 0.451 526 L N 1.594 122.886 121.223 0.116 0.000 2.305 526 L HA 0.309 4.649 4.340 0.000 0.000 0.281 526 L C -1.078 175.757 176.870 -0.058 0.000 1.085 526 L CA -0.127 54.660 54.840 -0.089 0.000 0.813 526 L CB 1.111 43.087 42.059 -0.137 0.000 1.157 526 L HN 0.073 nan 8.230 nan 0.000 0.436 527 V N 5.686 125.544 119.914 -0.093 0.000 2.531 527 V HA 0.565 4.685 4.120 0.000 0.000 0.301 527 V C -0.638 175.409 176.094 -0.079 0.000 1.034 527 V CA -0.651 61.616 62.300 -0.056 0.000 0.865 527 V CB 1.829 33.639 31.823 -0.022 0.000 0.995 527 V HN 0.549 nan 8.190 nan 0.000 0.424 528 V N 3.812 123.689 119.914 -0.063 0.000 2.588 528 V HA 0.868 4.988 4.120 0.000 0.000 0.304 528 V C -0.179 175.880 176.094 -0.058 0.000 1.042 528 V CA -0.308 61.951 62.300 -0.068 0.000 0.877 528 V CB 2.075 33.859 31.823 -0.066 0.000 0.996 528 V HN 1.052 nan 8.190 nan 0.000 0.425 529 S N 1.778 117.439 115.700 -0.066 0.000 2.550 529 S HA 0.771 5.241 4.470 0.000 0.000 0.270 529 S C -0.505 174.024 174.600 -0.118 0.000 1.145 529 S CA -0.508 57.648 58.200 -0.074 0.000 0.852 529 S CB 2.110 65.288 63.200 -0.037 0.000 1.119 529 S HN 0.977 nan 8.310 nan 0.000 0.465 530 T N -0.758 113.687 114.554 -0.182 0.000 2.934 530 T HA 0.894 5.244 4.350 0.000 0.000 0.283 530 T C -0.036 174.497 174.700 -0.277 0.000 1.005 530 T CA -0.428 61.485 62.100 -0.312 0.000 1.041 530 T CB 1.191 69.692 68.868 -0.611 0.000 1.042 530 T HN 1.891 nan 8.240 nan 0.000 0.505 531 A N 0.782 123.406 122.820 -0.327 0.000 2.605 531 A HA 0.812 5.132 4.320 0.000 0.000 0.294 531 A C -0.182 177.225 177.584 -0.296 0.000 1.062 531 A CA -0.732 51.142 52.037 -0.273 0.000 0.682 531 A CB 0.748 19.729 19.000 -0.033 0.000 1.278 531 A HN 1.565 nan 8.150 nan 0.000 0.410 532 A N 0.349 123.034 122.820 -0.224 0.000 2.498 532 A HA 0.642 4.962 4.320 0.000 0.000 0.239 532 A C 0.579 178.188 177.584 0.042 0.000 1.068 532 A CA 0.665 52.676 52.037 -0.044 0.000 0.766 532 A CB -0.037 18.999 19.000 0.060 0.000 1.003 532 A HN 2.493 nan 8.150 nan 0.000 0.497 533 A N 2.057 124.918 122.820 0.067 0.000 2.423 533 A HA 0.797 5.118 4.320 0.000 0.000 0.304 533 A C -0.457 177.160 177.584 0.054 0.000 1.104 533 A CA -0.553 51.557 52.037 0.122 0.000 0.757 533 A CB 1.288 20.377 19.000 0.149 0.000 1.313 533 A HN 1.144 nan 8.150 nan 0.000 0.423 534 M N 2.145 121.753 119.600 0.012 0.000 2.259 534 M HA 0.533 5.013 4.480 0.000 0.000 0.304 534 M C -1.788 174.228 176.300 -0.472 0.000 1.019 534 M CA -0.583 54.595 55.300 -0.204 0.000 0.922 534 M CB 1.577 34.073 32.600 -0.174 0.000 1.600 534 M HN 0.433 nan 8.290 nan 0.000 0.433 535 V N 5.640 125.246 119.914 -0.514 0.000 2.465 535 V HA 0.373 4.493 4.120 0.000 0.000 0.279 535 V C -1.319 174.347 176.094 -0.712 0.000 1.045 535 V CA -0.216 61.791 62.300 -0.488 0.000 0.938 535 V CB 0.916 32.556 31.823 -0.304 0.000 0.986 535 V HN 0.773 nan 8.190 nan 0.000 0.467 536 Y N 2.842 123.110 120.300 -0.055 0.000 2.373 536 Y HA 0.621 5.171 4.550 0.000 0.000 0.327 536 Y C 1.011 176.879 175.900 -0.054 0.000 1.036 536 Y CA -0.107 57.965 58.100 -0.046 0.000 1.265 536 Y CB 1.386 39.824 38.460 -0.037 0.000 1.108 536 Y HN 0.902 nan 8.280 nan 0.000 0.471 537 G N 2.440 111.272 108.800 0.055 0.000 2.690 537 G HA2 -0.448 3.512 3.960 0.000 0.000 0.334 537 G HA3 -0.448 3.512 3.960 0.000 0.000 0.334 537 G C 0.976 175.863 174.900 -0.021 0.000 1.250 537 G CA 1.089 46.197 45.100 0.013 0.000 0.994 537 G HN 0.608 nan 8.290 nan 0.000 0.549 538 N N 1.989 120.690 118.700 0.001 0.000 2.383 538 N HA 0.188 4.928 4.740 0.000 0.000 0.192 538 N C 0.236 175.748 175.510 0.005 0.000 1.141 538 N CA 1.122 54.166 53.050 -0.011 0.000 0.851 538 N CB 0.030 38.523 38.487 0.010 0.000 0.976 538 N HN 0.589 nan 8.380 nan 0.000 0.465 539 T N 0.042 114.620 114.554 0.039 0.000 2.932 539 T HA 0.520 4.870 4.350 0.000 0.000 0.289 539 T C -0.693 174.091 174.700 0.140 0.000 1.039 539 T CA -0.554 61.602 62.100 0.093 0.000 1.024 539 T CB 2.461 71.391 68.868 0.104 0.000 1.090 539 T HN -0.179 nan 8.240 nan 0.000 0.496 540 L N 1.317 122.649 121.223 0.182 0.000 2.381 540 L HA 0.728 5.068 4.340 0.000 0.000 0.268 540 L C -0.630 176.418 176.870 0.297 0.000 0.997 540 L CA -0.185 54.794 54.840 0.232 0.000 0.818 540 L CB 2.273 44.493 42.059 0.268 0.000 1.310 540 L HN 0.704 nan 8.230 nan 0.000 0.416 541 S N 2.716 118.602 115.700 0.311 0.000 2.542 541 S HA 0.902 5.372 4.470 0.000 0.000 0.293 541 S C -1.721 172.973 174.600 0.158 0.000 1.089 541 S CA -0.379 57.886 58.200 0.108 0.000 0.961 541 S CB 1.584 64.958 63.200 0.290 0.000 1.062 541 S HN 0.487 nan 8.310 nan 0.000 0.483 542 Y N -1.281 119.077 120.300 0.097 0.000 2.662 542 Y HA 0.739 5.290 4.550 0.000 0.000 0.334 542 Y C -0.594 175.350 175.900 0.073 0.000 1.185 542 Y CA -1.642 56.498 58.100 0.067 0.000 1.074 542 Y CB 0.233 38.724 38.460 0.053 0.000 1.330 542 Y HN 0.666 nan 8.280 nan 0.000 0.458 543 A N 1.684 124.625 122.820 0.201 0.000 2.425 543 A HA 0.646 4.966 4.320 0.000 0.000 0.249 543 A C -0.013 177.713 177.584 0.238 0.000 1.084 543 A CA 0.137 52.269 52.037 0.158 0.000 0.781 543 A CB -0.038 19.022 19.000 0.099 0.000 1.019 543 A HN 1.554 nan 8.150 nan 0.000 0.490 544 V N 0.329 120.377 119.914 0.222 0.000 3.046 544 V HA 0.662 4.783 4.120 0.000 0.000 0.316 544 V C 0.534 176.772 176.094 0.241 0.000 1.104 544 V CA -0.998 61.437 62.300 0.224 0.000 1.006 544 V CB 1.823 33.778 31.823 0.220 0.000 1.058 544 V HN 0.829 nan 8.190 nan 0.000 0.440 545 R N 0.049 120.658 120.500 0.181 0.000 2.334 545 R HA 0.346 4.686 4.340 0.000 0.000 0.216 545 R C 0.379 176.837 176.300 0.264 0.000 0.905 545 R CA 0.408 56.611 56.100 0.172 0.000 1.064 545 R CB 0.497 30.840 30.300 0.072 0.000 1.046 545 R HN 0.874 nan 8.270 nan 0.000 0.508 546 T N -0.891 113.809 114.554 0.243 0.000 2.903 546 T HA 0.223 4.574 4.350 0.000 0.000 0.299 546 T C 0.218 174.885 174.700 -0.055 0.000 1.093 546 T CA -0.450 61.742 62.100 0.153 0.000 1.002 546 T CB 2.116 71.026 68.868 0.070 0.000 1.127 546 T HN -0.043 nan 8.240 nan 0.000 0.488 547 Q N 0.928 120.597 119.800 -0.220 0.000 2.392 547 Q HA 0.108 4.449 4.340 0.000 0.000 0.203 547 Q C -0.275 175.647 176.000 -0.130 0.000 0.917 547 Q CA 0.174 55.785 55.803 -0.321 0.000 0.939 547 Q CB 0.400 28.872 28.738 -0.443 0.000 1.063 547 Q HN 0.612 nan 8.270 nan 0.000 0.516 548 D N 0.437 120.801 120.400 -0.060 0.000 2.358 548 D HA 0.140 4.780 4.640 0.000 0.000 0.244 548 D C 0.307 176.608 176.300 0.002 0.000 1.163 548 D CA 0.135 54.124 54.000 -0.019 0.000 0.945 548 D CB 0.640 41.441 40.800 0.003 0.000 1.152 548 D HN 0.063 nan 8.370 nan 0.000 0.451 549 G N 0.126 108.940 108.800 0.023 0.000 2.340 549 G HA2 0.233 4.193 3.960 0.000 0.000 0.245 549 G HA3 0.233 4.193 3.960 0.000 0.000 0.245 549 G C 0.404 175.326 174.900 0.036 0.000 1.294 549 G CA -0.185 44.948 45.100 0.054 0.000 0.896 549 G HN 0.391 nan 8.290 nan 0.000 0.522 550 M N 1.596 121.211 119.600 0.024 0.000 2.414 550 M HA 0.113 4.593 4.480 0.000 0.000 0.357 550 M C 0.685 176.983 176.300 -0.003 0.000 1.059 550 M CA -0.212 55.026 55.300 -0.104 0.000 0.959 550 M CB 0.691 33.021 32.600 -0.450 0.000 1.522 550 M HN 0.411 nan 8.290 nan 0.000 0.551 551 S N 1.250 117.052 115.700 0.169 0.000 2.626 551 S HA 0.225 4.696 4.470 0.000 0.000 0.303 551 S C 1.239 175.901 174.600 0.103 0.000 1.256 551 S CA 1.153 59.498 58.200 0.240 0.000 1.069 551 S CB 0.249 63.555 63.200 0.176 0.000 0.807 551 S HN 0.807 nan 8.310 nan 0.000 0.500 552 G N 1.695 110.583 108.800 0.147 0.000 2.213 552 G HA2 -0.134 3.826 3.960 0.000 0.000 0.236 552 G HA3 -0.134 3.826 3.960 0.000 0.000 0.236 552 G C 0.243 175.262 174.900 0.199 0.000 0.991 552 G CA -0.157 45.000 45.100 0.095 0.000 0.629 552 G HN 1.302 nan 8.290 nan 0.000 0.517 553 A N 1.970 124.882 122.820 0.153 0.000 2.540 553 A HA 0.543 4.863 4.320 0.000 0.000 0.239 553 A C -1.201 176.401 177.584 0.030 0.000 1.061 553 A CA 0.106 52.189 52.037 0.077 0.000 0.758 553 A CB 0.062 19.024 19.000 -0.063 0.000 0.991 553 A HN 0.329 nan 8.150 nan 0.000 0.502 554 P HA 0.216 nan 4.420 nan 0.000 0.276 554 P C -0.754 176.369 177.300 -0.295 0.000 1.230 554 P CA 0.034 62.780 63.100 -0.589 0.000 0.776 554 P CB 0.911 31.971 31.700 -1.067 0.000 0.888 555 V N 4.610 124.387 119.914 -0.227 0.000 2.328 555 V HA 0.191 4.311 4.120 0.000 0.000 0.278 555 V C 0.508 176.496 176.094 -0.177 0.000 1.021 555 V CA -0.217 61.958 62.300 -0.209 0.000 0.838 555 V CB 0.837 32.535 31.823 -0.207 0.000 0.999 555 V HN 0.687 nan 8.190 nan 0.000 0.447 556 C N 4.121 123.321 119.300 -0.166 0.000 2.358 556 C HA 0.598 5.058 4.460 0.000 0.000 0.354 556 C C 0.481 175.404 174.990 -0.111 0.000 1.183 556 C CA -0.837 58.111 59.018 -0.118 0.000 2.150 556 C CB 1.351 29.036 27.740 -0.092 0.000 2.361 556 C HN 0.993 nan 8.230 nan 0.000 0.535 557 D N 0.757 121.091 120.400 -0.111 0.000 2.414 557 D HA 0.099 4.739 4.640 0.000 0.000 0.259 557 D C 0.991 177.122 176.300 -0.281 0.000 1.269 557 D CA -0.582 53.311 54.000 -0.178 0.000 1.028 557 D CB 0.358 41.066 40.800 -0.155 0.000 1.093 557 D HN 0.700 nan 8.370 nan 0.000 0.545 558 K N -1.191 118.880 120.400 -0.548 0.000 2.442 558 K HA -0.178 4.143 4.320 0.000 0.000 0.198 558 K C 0.542 176.829 176.600 -0.522 0.000 1.044 558 K CA 1.069 56.790 56.287 -0.945 0.000 0.948 558 K CB -0.417 31.445 32.500 -1.065 0.000 0.762 558 K HN 0.385 nan 8.250 nan 0.000 0.472 559 Y N -0.911 119.350 120.300 -0.064 0.000 2.467 559 Y HA 0.281 4.832 4.550 0.000 0.000 0.250 559 Y C 1.403 177.402 175.900 0.164 0.000 1.155 559 Y CA -0.274 57.893 58.100 0.111 0.000 1.249 559 Y CB 0.234 38.759 38.460 0.107 0.000 1.146 559 Y HN 0.484 nan 8.280 nan 0.000 0.524 560 C N 0.205 119.605 119.300 0.167 0.000 4.924 560 C HA -0.178 4.282 4.460 0.000 0.000 0.239 560 C C 0.669 175.707 174.990 0.081 0.000 1.180 560 C CA -0.267 58.828 59.018 0.128 0.000 1.530 560 C CB -2.213 nan 27.740 nan 0.000 1.701 560 C HN 0.201 nan 8.230 nan 0.000 0.666 561 R N 0.634 121.177 120.500 0.071 0.000 2.410 561 R HA 0.615 4.955 4.340 0.000 0.000 0.288 561 R C 0.100 176.398 176.300 -0.003 0.000 1.051 561 R CA -0.304 55.820 56.100 0.040 0.000 1.021 561 R CB 1.121 31.448 30.300 0.045 0.000 1.032 561 R HN 0.696 nan 8.270 nan 0.000 0.481 562 V N 4.902 124.817 119.914 0.002 0.000 2.521 562 V HA 0.034 4.154 4.120 0.000 0.000 0.286 562 V C 1.645 177.757 176.094 0.029 0.000 1.034 562 V CA 0.185 62.462 62.300 -0.037 0.000 1.045 562 V CB 0.565 32.358 31.823 -0.049 0.000 0.974 562 V HN 0.660 nan 8.190 nan 0.000 0.480 563 L N 3.606 124.838 121.223 0.015 0.000 2.425 563 L HA 0.567 4.907 4.340 0.000 0.000 0.215 563 L C 0.865 177.839 176.870 0.174 0.000 1.065 563 L CA 0.836 55.735 54.840 0.098 0.000 0.842 563 L CB 0.170 42.276 42.059 0.078 0.000 1.033 563 L HN 0.770 nan 8.230 nan 0.000 0.474 564 A N -0.659 122.224 122.820 0.104 0.000 2.610 564 A HA 0.666 4.986 4.320 0.000 0.000 0.291 564 A C -1.507 176.136 177.584 0.098 0.000 1.086 564 A CA -0.396 51.716 52.037 0.125 0.000 0.677 564 A CB 1.543 20.629 19.000 0.142 0.000 1.278 564 A HN -0.226 nan 8.150 nan 0.000 0.414 565 V N 1.696 121.693 119.914 0.138 0.000 2.384 565 V HA 0.313 4.433 4.120 0.000 0.000 0.287 565 V C 0.132 176.337 176.094 0.184 0.000 1.020 565 V CA -0.371 62.033 62.300 0.173 0.000 0.850 565 V CB 1.059 32.974 31.823 0.154 0.000 0.987 565 V HN 0.986 nan 8.190 nan 0.000 0.436 566 H N 4.507 123.654 119.070 0.128 0.000 3.004 566 H HA 0.084 4.640 4.556 0.000 0.000 0.316 566 H C 0.894 176.306 175.328 0.140 0.000 1.014 566 H CA 0.545 56.696 56.048 0.173 0.000 1.454 566 H CB 0.887 30.754 29.762 0.175 0.000 1.472 566 H HN 0.628 nan 8.280 nan 0.000 0.571 567 Q N 2.948 122.624 119.800 -0.206 0.000 2.252 567 Q HA 0.132 4.472 4.340 0.000 0.000 0.195 567 Q C 0.407 176.412 176.000 0.008 0.000 0.974 567 Q CA 0.930 56.726 55.803 -0.012 0.000 0.846 567 Q CB 0.434 29.143 28.738 -0.048 0.000 0.943 567 Q HN 0.664 nan 8.270 nan 0.000 0.516 568 T N 0.998 115.374 114.554 -0.296 0.000 2.792 568 T HA 0.369 4.720 4.350 0.000 0.000 0.303 568 T C -1.841 172.782 174.700 -0.129 0.000 1.310 568 T CA -0.858 61.184 62.100 -0.098 0.000 1.007 568 T CB 1.234 70.034 68.868 -0.113 0.000 1.335 568 T HN 0.317 nan 8.240 nan 0.000 0.504 569 N N 0.690 119.413 118.700 0.037 0.000 2.314 569 N HA 0.425 5.165 4.740 0.000 0.000 0.304 569 N C -0.976 174.496 175.510 -0.064 0.000 1.073 569 N CA -0.544 52.505 53.050 -0.001 0.000 0.822 569 N CB 1.725 40.251 38.487 0.066 0.000 1.280 569 N HN 0.681 nan 8.380 nan 0.000 0.489 570 T N -0.972 113.528 114.554 -0.090 0.000 2.821 570 T HA 0.575 4.925 4.350 0.000 0.000 0.307 570 T C 0.932 175.576 174.700 -0.093 0.000 1.034 570 T CA 0.146 62.192 62.100 -0.091 0.000 0.953 570 T CB 0.289 69.103 68.868 -0.090 0.000 0.968 570 T HN 0.990 nan 8.240 nan 0.000 0.462 571 G N 3.319 112.038 108.800 -0.135 0.000 2.591 571 G HA2 -0.328 3.632 3.960 0.000 0.000 0.298 571 G HA3 -0.328 3.632 3.960 0.000 0.000 0.298 571 G C 0.038 174.752 174.900 -0.310 0.000 1.195 571 G CA 0.519 45.488 45.100 -0.218 0.000 0.989 571 G HN 0.782 nan 8.290 nan 0.000 0.551 572 Y N 2.325 122.622 120.300 -0.004 0.000 2.532 572 Y HA 0.448 4.998 4.550 0.000 0.000 0.283 572 Y C 1.457 177.353 175.900 -0.006 0.000 1.181 572 Y CA 0.755 58.858 58.100 0.005 0.000 1.256 572 Y CB 0.420 38.885 38.460 0.009 0.000 1.112 572 Y HN 0.328 nan 8.280 nan 0.000 0.521 573 T N 0.596 115.179 114.554 0.049 0.000 2.756 573 T HA 0.521 4.871 4.350 0.000 0.000 0.290 573 T C 0.582 175.202 174.700 -0.134 0.000 0.985 573 T CA -0.646 61.430 62.100 -0.039 0.000 0.955 573 T CB 1.049 69.885 68.868 -0.053 0.000 0.930 573 T HN 0.413 nan 8.240 nan 0.000 0.451 574 G N 1.395 110.018 108.800 -0.294 0.000 2.400 574 G HA2 0.625 4.585 3.960 0.000 0.000 0.301 574 G HA3 0.625 4.585 3.960 0.000 0.000 0.301 574 G C -0.178 174.216 174.900 -0.843 0.000 1.154 574 G CA -0.754 44.071 45.100 -0.458 0.000 0.852 574 G HN 0.874 nan 8.290 nan 0.000 0.511 575 G N -0.903 107.542 108.800 -0.592 0.000 2.566 575 G HA2 0.801 4.761 3.960 0.000 0.000 0.311 575 G HA3 0.801 4.761 3.960 0.000 0.000 0.311 575 G C -0.762 174.004 174.900 -0.223 0.000 1.322 575 G CA 0.049 44.923 45.100 -0.377 0.000 0.969 575 G HN 1.158 nan 8.290 nan 0.000 0.490 576 A N 1.159 124.014 122.820 0.059 0.000 2.498 576 A HA 0.808 5.129 4.320 0.000 0.000 0.298 576 A C -0.904 176.742 177.584 0.104 0.000 1.075 576 A CA -0.572 51.547 52.037 0.137 0.000 0.714 576 A CB 1.975 21.168 19.000 0.321 0.000 1.299 576 A HN 1.047 nan 8.150 nan 0.000 0.407 577 V N 2.358 122.319 119.914 0.079 0.000 2.407 577 V HA 0.260 4.380 4.120 0.000 0.000 0.278 577 V C 0.019 176.167 176.094 0.090 0.000 1.037 577 V CA -0.247 62.091 62.300 0.065 0.000 0.900 577 V CB 1.007 32.852 31.823 0.036 0.000 0.983 577 V HN 0.713 nan 8.190 nan 0.000 0.459 578 I N 5.244 125.864 120.570 0.083 0.000 2.710 578 I HA 0.098 4.269 4.170 0.000 0.000 0.286 578 I C 0.150 176.350 176.117 0.138 0.000 1.181 578 I CA 0.942 62.312 61.300 0.118 0.000 1.430 578 I CB 0.370 38.406 38.000 0.060 0.000 1.367 578 I HN 0.518 nan 8.210 nan 0.000 0.577 579 I N 6.206 126.887 120.570 0.185 0.000 2.493 579 I HA 0.399 4.570 4.170 0.000 0.000 0.298 579 I C -0.992 175.273 176.117 0.246 0.000 0.998 579 I CA -0.425 61.004 61.300 0.215 0.000 1.137 579 I CB 1.312 39.462 38.000 0.250 0.000 1.310 579 I HN 0.785 nan 8.210 nan 0.000 0.445 580 D N 5.807 126.363 120.400 0.260 0.000 2.523 580 D HA 0.487 5.127 4.640 0.000 0.000 0.236 580 D C -2.479 174.006 176.300 0.307 0.000 1.094 580 D CA -1.726 52.421 54.000 0.245 0.000 0.942 580 D CB 1.723 42.632 40.800 0.182 0.000 1.447 580 D HN 0.115 nan 8.370 nan 0.000 0.479 581 P HA -0.148 nan 4.420 nan 0.000 0.220 581 P C 1.234 178.663 177.300 0.214 0.000 1.144 581 P CA 1.731 64.927 63.100 0.160 0.000 0.800 581 P CB -0.114 31.610 31.700 0.039 0.000 0.772 582 T N -4.854 109.818 114.554 0.197 0.000 3.055 582 T HA -0.063 4.287 4.350 0.000 0.000 0.265 582 T C 1.346 176.175 174.700 0.216 0.000 1.111 582 T CA 0.739 62.942 62.100 0.173 0.000 1.118 582 T CB -0.738 68.206 68.868 0.126 0.000 0.909 582 T HN 0.025 nan 8.240 nan 0.000 0.501 583 D N 0.409 120.980 120.400 0.285 0.000 2.312 583 D HA 0.041 4.681 4.640 0.000 0.000 0.211 583 D C 1.117 177.498 176.300 0.135 0.000 0.964 583 D CA 0.561 54.732 54.000 0.285 0.000 0.877 583 D CB -0.267 40.727 40.800 0.324 0.000 0.924 583 D HN 0.436 nan 8.370 nan 0.000 0.515 584 F N 0.015 119.823 119.950 -0.238 0.000 2.558 584 F HA 0.038 4.565 4.527 0.000 0.000 0.298 584 F C 0.634 175.790 175.800 -1.075 0.000 1.119 584 F CA 0.832 58.275 58.000 -0.928 0.000 1.451 584 F CB 0.177 38.776 39.000 -0.669 0.000 1.091 584 F HN -0.063 nan 8.300 nan 0.000 0.563 585 H N -2.366 116.594 119.070 -0.183 0.000 3.046 585 H HA 0.308 4.864 4.556 0.000 0.000 0.361 585 H C -2.195 172.906 175.328 -0.378 0.000 1.235 585 H CA -1.835 53.937 56.048 -0.459 0.000 1.146 585 H CB 1.524 31.133 29.762 -0.256 0.000 1.859 585 H HN -0.312 nan 8.280 nan 0.000 0.548 586 P HA 0.000 nan 4.420 nan 0.000 0.216 586 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 586 P CB 0.000 31.604 31.700 -0.161 0.000 0.726