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_C 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 0.000 176.256 176.600 -0.574 0.000 0.988 -7 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 -7 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 -6 H N 0.182 119.205 119.070 -0.079 0.000 2.895 -6 H HA 0.325 4.881 4.556 0.000 0.000 0.373 -6 H C -0.914 174.274 175.328 -0.234 0.000 1.174 -6 H CA -0.851 55.135 56.048 -0.104 0.000 1.144 -6 H CB 1.406 31.179 29.762 0.018 0.000 1.793 -6 H HN 0.347 nan 8.280 nan 0.000 0.551 -5 H N 2.225 121.273 119.070 -0.038 0.000 3.067 -5 H HA 0.059 4.615 4.556 0.000 0.000 0.265 -5 H C -0.299 174.901 175.328 -0.213 0.000 1.234 -5 H CA -0.222 55.684 56.048 -0.236 0.000 1.452 -5 H CB -0.367 29.137 29.762 -0.430 0.000 1.527 -5 H HN 0.687 nan 8.280 nan 0.000 0.486 -4 H N 1.006 120.145 119.070 0.116 0.000 2.821 -4 H HA 0.308 4.865 4.556 0.000 0.000 0.262 -4 H C -0.107 175.185 175.328 -0.060 0.000 1.402 -4 H CA -0.534 55.514 56.048 -0.001 0.000 1.293 -4 H CB -0.210 29.557 29.762 0.008 0.000 1.533 -4 H HN 0.557 nan 8.280 nan 0.000 0.528 -3 H N 1.772 120.667 119.070 -0.291 0.000 2.517 -3 H HA 0.375 4.931 4.556 0.000 0.000 0.346 -3 H C 0.042 175.007 175.328 -0.604 0.000 1.222 -3 H CA -0.960 54.878 56.048 -0.350 0.000 1.314 -3 H CB 1.240 30.892 29.762 -0.183 0.000 1.609 -3 H HN 0.650 nan 8.280 nan 0.000 0.571 -2 H N -0.813 118.309 119.070 0.087 0.000 2.941 -2 H HA 0.183 4.739 4.556 0.000 0.000 0.344 -2 H C -0.083 175.281 175.328 0.061 0.000 1.235 -2 H CA -0.680 55.373 56.048 0.009 0.000 1.149 -2 H CB 1.276 31.030 29.762 -0.013 0.000 1.885 -2 H HN 0.837 nan 8.280 nan 0.000 0.558 433 K N 6.557 127.002 120.400 0.075 0.000 2.562 433 K HA 0.364 4.684 4.320 0.000 0.000 0.206 433 K C -2.154 174.503 176.600 0.093 0.000 1.033 433 K CA -1.460 54.883 56.287 0.094 0.000 1.029 433 K CB 1.503 34.075 32.500 0.120 0.000 1.393 433 K HN 0.177 nan 8.250 nan 0.000 0.539 434 P HA -0.135 nan 4.420 nan 0.000 0.222 434 P C 1.249 178.649 177.300 0.167 0.000 1.147 434 P CA 0.827 63.959 63.100 0.054 0.000 0.790 434 P CB 0.303 32.007 31.700 0.007 0.000 0.780 435 G N -0.026 108.892 108.800 0.197 0.000 2.598 435 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 435 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 435 G C 1.330 176.495 174.900 0.441 0.000 1.131 435 G CA 0.567 45.846 45.100 0.297 0.000 0.785 435 G HN 0.347 nan 8.290 nan 0.000 0.539 436 A N -0.251 122.796 122.820 0.377 0.000 2.251 436 A HA 0.566 4.887 4.320 0.000 0.000 0.209 436 A C 0.758 178.699 177.584 0.595 0.000 1.187 436 A CA -0.158 52.180 52.037 0.501 0.000 0.823 436 A CB -0.022 19.183 19.000 0.342 0.000 0.846 436 A HN 0.292 nan 8.150 nan 0.000 0.486 437 L N 0.179 121.720 121.223 0.529 0.000 2.334 437 L HA 0.532 4.872 4.340 0.000 0.000 0.275 437 L C 0.054 177.307 176.870 0.638 0.000 1.036 437 L CA -0.846 54.256 54.840 0.437 0.000 0.807 437 L CB 1.658 43.864 42.059 0.244 0.000 1.231 437 L HN 0.526 nan 8.230 nan 0.000 0.438 438 C N 0.305 119.834 119.300 0.381 0.000 3.236 438 C HA 0.806 5.266 4.460 0.000 0.000 0.312 438 C C -0.515 174.595 174.990 0.199 0.000 1.374 438 C CA -0.830 58.397 59.018 0.349 0.000 1.455 438 C CB 1.319 29.160 27.740 0.169 0.000 1.834 438 C HN 0.446 nan 8.230 nan 0.000 0.460 439 V N 2.603 122.574 119.914 0.095 0.000 2.435 439 V HA 0.483 4.604 4.120 0.000 0.000 0.290 439 V C -0.207 175.900 176.094 0.022 0.000 1.030 439 V CA -0.298 62.024 62.300 0.037 0.000 0.881 439 V CB 1.341 33.132 31.823 -0.053 0.000 0.983 439 V HN 0.707 nan 8.190 nan 0.000 0.445 440 I N 3.531 124.102 120.570 0.002 0.000 2.353 440 I HA 0.429 4.600 4.170 0.000 0.000 0.293 440 I C -0.233 175.884 176.117 -0.001 0.000 0.992 440 I CA -0.242 61.050 61.300 -0.014 0.000 1.268 440 I CB 1.278 39.245 38.000 -0.056 0.000 1.387 440 I HN 0.696 nan 8.210 nan 0.000 0.478 441 D N 4.366 124.773 120.400 0.012 0.000 2.502 441 D HA 0.593 5.233 4.640 0.000 0.000 0.249 441 D C -0.437 175.875 176.300 0.019 0.000 1.092 441 D CA -0.155 53.854 54.000 0.015 0.000 0.839 441 D CB 1.542 42.354 40.800 0.021 0.000 1.264 441 D HN 0.726 nan 8.370 nan 0.000 0.511 442 T N 0.384 114.947 114.554 0.015 0.000 2.887 442 T HA 0.513 4.863 4.350 0.000 0.000 0.292 442 T C -2.020 172.692 174.700 0.020 0.000 1.087 442 T CA -1.787 60.325 62.100 0.020 0.000 1.009 442 T CB 1.566 70.442 68.868 0.012 0.000 1.203 442 T HN 0.015 nan 8.240 nan 0.000 0.518 443 P HA -0.010 nan 4.420 nan 0.000 0.219 443 P C 0.782 178.092 177.300 0.018 0.000 1.146 443 P CA 1.006 64.117 63.100 0.019 0.000 0.808 443 P CB 0.067 31.779 31.700 0.020 0.000 0.779 444 E N -1.279 118.932 120.200 0.020 0.000 2.385 444 E HA 0.314 4.664 4.350 0.000 0.000 0.194 444 E C 1.240 177.856 176.600 0.025 0.000 1.013 444 E CA 0.607 57.020 56.400 0.023 0.000 0.866 444 E CB -0.089 29.627 29.700 0.026 0.000 0.832 444 E HN 0.225 nan 8.360 nan 0.000 0.500 445 G N -0.722 108.091 108.800 0.022 0.000 2.350 445 G HA2 0.096 4.056 3.960 0.000 0.000 0.276 445 G HA3 0.096 4.056 3.960 0.000 0.000 0.276 445 G C -1.381 173.530 174.900 0.019 0.000 1.313 445 G CA -1.027 44.088 45.100 0.024 0.000 0.903 445 G HN -0.046 nan 8.290 nan 0.000 0.490 446 K N -0.690 119.723 120.400 0.022 0.000 2.295 446 K HA 0.777 5.098 4.320 0.000 0.000 0.239 446 K C -0.044 176.567 176.600 0.018 0.000 0.991 446 K CA -0.307 55.990 56.287 0.017 0.000 0.845 446 K CB 2.265 34.777 32.500 0.020 0.000 1.197 446 K HN 1.170 nan 8.250 nan 0.000 0.441 447 G N -0.120 108.686 108.800 0.010 0.000 2.600 447 G HA2 0.341 4.301 3.960 0.000 0.000 0.293 447 G HA3 0.341 4.301 3.960 0.000 0.000 0.293 447 G C -1.371 173.547 174.900 0.031 0.000 1.408 447 G CA -0.459 44.647 45.100 0.009 0.000 0.782 447 G HN 0.349 nan 8.290 nan 0.000 0.482 448 T N -0.289 114.292 114.554 0.045 0.000 2.875 448 T HA 0.681 5.031 4.350 0.000 0.000 0.284 448 T C 0.421 175.145 174.700 0.041 0.000 0.995 448 T CA 0.330 62.483 62.100 0.089 0.000 1.060 448 T CB 1.461 70.394 68.868 0.109 0.000 0.967 448 T HN 0.975 nan 8.240 nan 0.000 0.476 449 G N 1.337 110.153 108.800 0.027 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 -1.510 173.367 174.900 -0.037 0.000 1.269 449 G CA -0.947 44.090 45.100 -0.103 0.000 0.959 449 G HN 0.669 nan 8.290 nan 0.000 0.478 450 F N -1.457 118.335 119.950 -0.263 0.000 2.601 450 F HA 0.772 5.300 4.527 0.001 0.000 0.309 450 F C -1.550 174.083 175.800 -0.277 0.000 1.089 450 F CA -2.166 55.695 58.000 -0.231 0.000 0.940 450 F CB 1.305 40.278 39.000 -0.046 0.000 1.273 450 F HN 0.316 nan 8.300 nan 0.000 0.450 451 F N 1.775 121.824 119.950 0.165 0.000 2.427 451 F HA 0.561 5.088 4.527 0.000 0.000 0.352 451 F C 0.610 176.526 175.800 0.194 0.000 1.100 451 F CA -0.272 57.770 58.000 0.070 0.000 1.191 451 F CB 1.447 40.453 39.000 0.010 0.000 1.128 451 F HN 0.663 nan 8.300 nan 0.000 0.533 452 S N 2.327 118.216 115.700 0.315 0.000 2.649 452 S HA 0.590 5.060 4.470 0.000 0.000 0.274 452 S C 0.056 174.823 174.600 0.279 0.000 1.176 452 S CA 0.031 58.436 58.200 0.342 0.000 0.988 452 S CB 0.529 64.030 63.200 0.501 0.000 1.071 452 S HN 1.345 nan 8.310 nan 0.000 0.478 453 G N 5.056 113.953 108.800 0.163 0.000 2.583 453 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 453 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 453 G C 0.425 175.393 174.900 0.114 0.000 1.203 453 G CA 0.704 45.858 45.100 0.090 0.000 0.987 453 G HN 0.889 nan 8.290 nan 0.000 0.554 454 N N 1.846 120.613 118.700 0.111 0.000 2.276 454 N HA 0.228 4.969 4.740 0.000 0.000 0.212 454 N C -0.413 175.177 175.510 0.133 0.000 1.127 454 N CA 0.645 53.758 53.050 0.105 0.000 0.834 454 N CB 0.125 38.657 38.487 0.075 0.000 1.014 454 N HN 0.450 nan 8.380 nan 0.000 0.491 455 D N -0.322 120.186 120.400 0.180 0.000 2.299 455 D HA 0.343 4.983 4.640 0.000 0.000 0.243 455 D C -0.199 176.139 176.300 0.063 0.000 0.982 455 D CA -0.397 53.697 54.000 0.157 0.000 0.924 455 D CB 2.004 42.972 40.800 0.280 0.000 1.238 455 D HN 0.008 nan 8.370 nan 0.000 0.484 456 I N 1.125 121.646 120.570 -0.082 0.000 2.354 456 I HA 0.235 4.405 4.170 0.000 0.000 0.292 456 I C -0.250 175.607 176.117 -0.432 0.000 0.989 456 I CA -0.793 60.306 61.300 -0.336 0.000 1.188 456 I CB 1.696 39.467 38.000 -0.382 0.000 1.342 456 I HN -0.113 nan 8.210 nan 0.000 0.457 457 V N 4.939 124.388 119.914 -0.775 0.000 2.483 457 V HA 0.658 4.778 4.120 0.000 0.000 0.295 457 V C 0.045 175.626 176.094 -0.855 0.000 1.035 457 V CA -0.267 61.428 62.300 -1.007 0.000 0.896 457 V CB 1.710 32.682 31.823 -1.419 0.000 0.986 457 V HN 0.846 nan 8.190 nan 0.000 0.447 458 T N 2.022 116.222 114.554 -0.591 0.000 2.671 458 T HA 0.711 5.061 4.350 0.000 0.000 0.300 458 T C -0.791 173.734 174.700 -0.292 0.000 1.238 458 T CA 0.190 62.091 62.100 -0.331 0.000 1.020 458 T CB 1.699 70.408 68.868 -0.266 0.000 1.503 458 T HN 1.065 nan 8.240 nan 0.000 0.497 459 A N 0.719 123.408 122.820 -0.217 0.000 2.388 459 A HA 0.678 4.998 4.320 0.000 0.000 0.257 459 A C 1.621 179.045 177.584 -0.267 0.000 1.095 459 A CA 0.372 52.279 52.037 -0.218 0.000 0.791 459 A CB -0.023 18.853 19.000 -0.207 0.000 1.029 459 A HN 1.239 nan 8.150 nan 0.000 0.489 460 A N 1.181 123.894 122.820 -0.178 0.000 1.940 460 A HA -0.202 4.118 4.320 0.000 0.000 0.219 460 A C 1.814 179.339 177.584 -0.097 0.000 1.176 460 A CA 1.958 53.911 52.037 -0.140 0.000 0.631 460 A CB -1.025 17.919 19.000 -0.092 0.000 0.814 460 A HN 1.103 nan 8.150 nan 0.000 0.446 461 H N -1.441 117.590 119.070 -0.065 0.000 2.524 461 H HA 0.070 4.626 4.556 0.000 0.000 0.282 461 H C 1.700 177.008 175.328 -0.034 0.000 1.016 461 H CA 1.270 57.292 56.048 -0.044 0.000 1.270 461 H CB -0.640 29.102 29.762 -0.033 0.000 1.394 461 H HN 0.231 nan 8.280 nan 0.000 0.568 462 V N 1.079 120.724 119.914 -0.449 0.000 2.427 462 V HA -0.180 3.941 4.120 0.000 0.000 0.248 462 V C 2.755 178.773 176.094 -0.127 0.000 1.051 462 V CA 1.239 63.379 62.300 -0.267 0.000 1.048 462 V CB -0.282 31.370 31.823 -0.284 0.000 0.666 462 V HN 0.266 nan 8.190 nan 0.000 0.456 463 V N -0.827 119.009 119.914 -0.130 0.000 2.426 463 V HA 0.255 4.376 4.120 0.000 0.000 0.242 463 V C 1.788 177.854 176.094 -0.047 0.000 1.036 463 V CA 1.543 63.790 62.300 -0.087 0.000 1.044 463 V CB -0.418 31.336 31.823 -0.114 0.000 0.688 463 V HN 0.716 nan 8.190 nan 0.000 0.462 464 G N 0.696 109.473 108.800 -0.039 0.000 2.543 464 G HA2 -0.342 3.619 3.960 0.000 0.000 0.286 464 G HA3 -0.342 3.619 3.960 0.000 0.000 0.286 464 G C 0.472 175.361 174.900 -0.017 0.000 1.153 464 G CA 0.500 45.594 45.100 -0.010 0.000 0.968 464 G HN 0.393 nan 8.290 nan 0.000 0.544 465 N N 2.091 120.788 118.700 -0.005 0.000 2.187 465 N HA 0.101 4.842 4.740 0.000 0.000 0.212 465 N C 0.291 175.804 175.510 0.005 0.000 1.152 465 N CA 0.150 53.198 53.050 -0.003 0.000 0.872 465 N CB -0.005 38.485 38.487 0.004 0.000 1.025 465 N HN 0.581 nan 8.380 nan 0.000 0.514 466 N N 0.246 118.950 118.700 0.007 0.000 2.458 466 N HA -0.028 4.712 4.740 0.000 0.000 0.258 466 N C 1.484 176.998 175.510 0.007 0.000 1.219 466 N CA 0.416 53.482 53.050 0.026 0.000 0.902 466 N CB 0.936 39.441 38.487 0.030 0.000 1.076 466 N HN 0.153 nan 8.380 nan 0.000 0.455 467 T N -0.997 113.582 114.554 0.042 0.000 3.009 467 T HA 0.118 4.468 4.350 0.000 0.000 0.258 467 T C 0.145 174.704 174.700 -0.236 0.000 1.063 467 T CA 0.590 62.658 62.100 -0.054 0.000 1.139 467 T CB -0.041 68.852 68.868 0.041 0.000 0.890 467 T HN 0.238 nan 8.240 nan 0.000 0.471 468 F N 1.819 121.774 119.950 0.008 0.000 2.532 468 F HA 0.664 5.191 4.527 0.000 0.000 0.321 468 F C -0.239 175.564 175.800 0.005 0.000 1.089 468 F CA -1.278 56.729 58.000 0.011 0.000 0.926 468 F CB 2.337 41.347 39.000 0.017 0.000 1.168 468 F HN 0.051 nan 8.300 nan 0.000 0.459 469 V N -0.369 119.644 119.914 0.166 0.000 3.102 469 V HA 0.652 4.772 4.120 0.000 0.000 0.312 469 V C -1.049 175.113 176.094 0.113 0.000 1.135 469 V CA -0.986 61.373 62.300 0.098 0.000 1.022 469 V CB 2.017 33.853 31.823 0.023 0.000 1.056 469 V HN 0.651 nan 8.190 nan 0.000 0.436 470 N N 0.829 119.579 118.700 0.083 0.000 2.456 470 N HA 0.685 5.425 4.740 0.000 0.000 0.288 470 N C -0.948 174.615 175.510 0.087 0.000 1.059 470 N CA -0.236 52.870 53.050 0.093 0.000 0.946 470 N CB 1.892 40.420 38.487 0.068 0.000 1.150 470 N HN 0.669 nan 8.380 nan 0.000 0.479 471 V N 1.253 121.251 119.914 0.140 0.000 2.487 471 V HA 0.304 4.424 4.120 0.000 0.000 0.298 471 V C -0.318 175.924 176.094 0.246 0.000 1.028 471 V CA -0.840 61.547 62.300 0.145 0.000 0.860 471 V CB 1.989 33.878 31.823 0.110 0.000 0.991 471 V HN 0.724 nan 8.190 nan 0.000 0.427 472 C N 6.326 125.741 119.300 0.191 0.000 2.298 472 C HA 0.778 5.238 4.460 0.000 0.000 0.323 472 C C -1.042 174.125 174.990 0.294 0.000 1.284 472 C CA -0.505 58.633 59.018 0.200 0.000 1.577 472 C CB -0.098 27.677 27.740 0.059 0.000 2.249 472 C HN 0.876 nan 8.230 nan 0.000 0.497 473 Y N 4.325 124.756 120.300 0.219 0.000 2.401 473 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 473 Y C 0.490 176.499 175.900 0.183 0.000 1.071 473 Y CA -0.252 57.985 58.100 0.228 0.000 1.049 473 Y CB 0.891 39.544 38.460 0.322 0.000 1.239 473 Y HN 0.831 nan 8.280 nan 0.000 0.437 474 E N 4.180 124.173 120.200 -0.346 0.000 2.403 474 E HA -0.274 4.076 4.350 0.000 0.000 0.241 474 E C 1.019 177.578 176.600 -0.068 0.000 1.201 474 E CA 1.667 57.916 56.400 -0.252 0.000 0.721 474 E CB -1.321 28.191 29.700 -0.313 0.000 1.245 474 E HN 1.341 nan 8.360 nan 0.000 0.392 475 G N -1.157 107.619 108.800 -0.040 0.000 2.175 475 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 475 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 475 G C -0.089 174.799 174.900 -0.020 0.000 0.982 475 G CA 0.232 45.314 45.100 -0.030 0.000 0.641 475 G HN 0.270 nan 8.290 nan 0.000 0.527 476 L N 1.657 122.887 121.223 0.013 0.000 2.329 476 L HA 0.862 5.202 4.340 0.000 0.000 0.279 476 L C 0.202 177.018 176.870 -0.090 0.000 1.014 476 L CA -1.139 53.643 54.840 -0.097 0.000 0.814 476 L CB 1.245 43.183 42.059 -0.202 0.000 1.257 476 L HN 0.103 nan 8.230 nan 0.000 0.424 477 M N 4.977 124.475 119.600 -0.170 0.000 2.264 477 M HA 0.343 4.823 4.480 0.000 0.000 0.352 477 M C -1.274 174.909 176.300 -0.195 0.000 1.173 477 M CA -0.047 55.213 55.300 -0.066 0.000 1.075 477 M CB 1.056 33.637 32.600 -0.030 0.000 1.621 477 M HN 0.493 nan 8.290 nan 0.000 0.457 478 Y N -0.183 120.151 120.300 0.056 0.000 2.536 478 Y HA 0.391 4.942 4.550 0.000 0.000 0.347 478 Y C 0.177 176.115 175.900 0.064 0.000 1.000 478 Y CA -0.927 57.207 58.100 0.057 0.000 1.051 478 Y CB 1.618 40.119 38.460 0.069 0.000 1.259 478 Y HN 0.566 nan 8.280 nan 0.000 0.468 479 E N 1.556 121.893 120.200 0.228 0.000 2.227 479 E HA 0.722 5.072 4.350 0.000 0.000 0.282 479 E C -1.323 175.426 176.600 0.247 0.000 1.015 479 E CA -0.565 55.958 56.400 0.205 0.000 0.823 479 E CB 0.897 30.684 29.700 0.144 0.000 1.081 479 E HN 0.724 nan 8.360 nan 0.000 0.396 480 A N 4.533 127.496 122.820 0.238 0.000 2.449 480 A HA 0.420 4.740 4.320 0.000 0.000 0.302 480 A C -1.086 176.542 177.584 0.072 0.000 1.048 480 A CA -0.793 51.336 52.037 0.153 0.000 0.708 480 A CB 1.460 20.500 19.000 0.067 0.000 1.274 480 A HN 0.605 nan 8.150 nan 0.000 0.410 481 K N 1.912 122.262 120.400 -0.083 0.000 2.183 481 K HA 0.525 4.845 4.320 0.000 0.000 0.274 481 K C -0.692 175.749 176.600 -0.265 0.000 1.009 481 K CA -0.472 55.544 56.287 -0.452 0.000 0.888 481 K CB 1.043 33.221 32.500 -0.536 0.000 1.078 481 K HN 0.494 nan 8.250 nan 0.000 0.459 482 V N 5.715 125.457 119.914 -0.285 0.000 2.485 482 V HA -0.008 4.112 4.120 0.000 0.000 0.287 482 V C 1.565 177.598 176.094 -0.101 0.000 1.022 482 V CA 0.331 62.539 62.300 -0.153 0.000 1.067 482 V CB 0.819 32.561 31.823 -0.136 0.000 0.967 482 V HN 0.882 nan 8.190 nan 0.000 0.479 483 R N 3.743 124.237 120.500 -0.010 0.000 2.064 483 R HA 0.076 4.416 4.340 0.000 0.000 0.221 483 R C -0.160 176.233 176.300 0.154 0.000 1.136 483 R CA 0.543 56.675 56.100 0.053 0.000 0.980 483 R CB 0.312 30.661 30.300 0.081 0.000 0.876 483 R HN 0.649 nan 8.270 nan 0.000 0.437 484 Y N 0.165 120.478 120.300 0.021 0.000 2.442 484 Y HA 0.380 4.930 4.550 0.000 0.000 0.330 484 Y C -1.667 174.288 175.900 0.092 0.000 1.100 484 Y CA -1.416 56.706 58.100 0.038 0.000 1.034 484 Y CB 1.841 40.290 38.460 -0.017 0.000 1.285 484 Y HN -0.093 nan 8.280 nan 0.000 0.440 485 M N 8.906 128.263 119.600 -0.404 0.000 2.006 485 M HA 0.338 4.818 4.480 0.000 0.000 0.314 485 M C -2.645 173.273 176.300 -0.637 0.000 0.926 485 M CA -1.664 53.379 55.300 -0.428 0.000 0.906 485 M CB 0.769 33.251 32.600 -0.198 0.000 1.422 485 M HN 0.454 nan 8.290 nan 0.000 0.397 486 P HA 0.196 nan 4.420 nan 0.000 0.286 486 P C 0.567 177.751 177.300 -0.194 0.000 1.293 486 P CA -0.174 62.629 63.100 -0.495 0.000 0.770 486 P CB 1.325 32.850 31.700 -0.291 0.000 1.206 487 E N -0.264 119.889 120.200 -0.078 0.000 2.077 487 E HA -0.127 4.223 4.350 0.000 0.000 0.193 487 E C 0.340 176.909 176.600 -0.051 0.000 0.989 487 E CA 0.967 57.342 56.400 -0.043 0.000 0.800 487 E CB -0.043 29.654 29.700 -0.005 0.000 0.746 487 E HN 0.322 nan 8.360 nan 0.000 0.452 488 K N 1.398 121.771 120.400 -0.046 0.000 2.440 488 K HA -0.042 4.278 4.320 0.000 0.000 0.270 488 K C -0.379 176.171 176.600 -0.083 0.000 0.980 488 K CA 0.025 56.282 56.287 -0.050 0.000 0.953 488 K CB 0.358 32.840 32.500 -0.030 0.000 0.925 488 K HN 0.043 nan 8.250 nan 0.000 0.497 489 D N 2.781 123.138 120.400 -0.072 0.000 2.934 489 D HA 0.127 4.767 4.640 0.000 0.000 0.237 489 D C -0.251 175.980 176.300 -0.114 0.000 1.158 489 D CA 0.509 54.466 54.000 -0.072 0.000 0.971 489 D CB -0.432 40.351 40.800 -0.028 0.000 1.123 489 D HN 0.260 nan 8.370 nan 0.000 0.467 490 I N 0.224 120.680 120.570 -0.189 0.000 2.689 490 I HA 0.538 4.709 4.170 0.000 0.000 0.299 490 I C -0.329 175.530 176.117 -0.430 0.000 1.059 490 I CA -1.098 60.005 61.300 -0.329 0.000 1.055 490 I CB 2.185 39.951 38.000 -0.389 0.000 1.243 490 I HN -0.071 nan 8.210 nan 0.000 0.425 491 A N 5.252 127.750 122.820 -0.536 0.000 2.355 491 A HA 0.821 5.142 4.320 0.000 0.000 0.317 491 A C -1.363 175.821 177.584 -0.666 0.000 1.094 491 A CA -0.317 51.443 52.037 -0.462 0.000 0.764 491 A CB 0.639 19.461 19.000 -0.296 0.000 1.230 491 A HN 0.490 nan 8.150 nan 0.000 0.448 492 F N 1.887 121.690 119.950 -0.246 0.000 2.411 492 F HA 0.577 5.105 4.527 0.000 0.000 0.352 492 F C 0.090 175.798 175.800 -0.153 0.000 1.123 492 F CA -0.290 57.578 58.000 -0.221 0.000 1.044 492 F CB 1.589 40.484 39.000 -0.175 0.000 1.135 492 F HN 0.326 nan 8.300 nan 0.000 0.461 493 I N 2.327 122.883 120.570 -0.023 0.000 2.404 493 I HA 0.271 4.441 4.170 0.000 0.000 0.293 493 I C -0.076 176.040 176.117 -0.002 0.000 0.992 493 I CA -0.677 60.596 61.300 -0.045 0.000 1.149 493 I CB 1.924 39.858 38.000 -0.109 0.000 1.315 493 I HN 0.482 nan 8.210 nan 0.000 0.446 494 T N 4.644 119.201 114.554 0.005 0.000 2.817 494 T HA -0.025 4.325 4.350 0.000 0.000 0.295 494 T C 0.038 174.752 174.700 0.023 0.000 0.958 494 T CA -0.107 62.010 62.100 0.028 0.000 1.157 494 T CB 0.115 68.996 68.868 0.022 0.000 0.898 494 T HN 0.627 nan 8.240 nan 0.000 0.536 495 C N 7.548 126.875 119.300 0.045 0.000 2.633 495 C HA 0.201 4.661 4.460 0.000 0.000 0.415 495 C C -1.823 173.177 174.990 0.016 0.000 1.393 495 C CA -1.671 57.375 59.018 0.046 0.000 1.700 495 C CB -0.692 27.111 27.740 0.105 0.000 2.541 495 C HN 0.634 nan 8.230 nan 0.000 0.603 496 P HA 0.128 nan 4.420 nan 0.000 0.265 496 P C 0.761 178.054 177.300 -0.012 0.000 1.187 496 P CA 0.682 63.778 63.100 -0.007 0.000 0.766 496 P CB 0.412 32.084 31.700 -0.047 0.000 0.820 497 G N 2.346 111.175 108.800 0.048 0.000 2.448 497 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 497 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 497 G C 0.767 175.722 174.900 0.092 0.000 1.127 497 G CA 0.590 45.738 45.100 0.080 0.000 0.766 497 G HN 0.611 nan 8.290 nan 0.000 0.552 498 D N -0.548 119.861 120.400 0.015 0.000 2.349 498 D HA 0.078 4.719 4.640 0.000 0.000 0.214 498 D C 0.810 176.884 176.300 -0.375 0.000 1.063 498 D CA -0.434 53.505 54.000 -0.103 0.000 0.847 498 D CB -0.012 40.838 40.800 0.083 0.000 0.933 498 D HN 0.237 nan 8.370 nan 0.000 0.513 499 L N 1.732 122.718 121.223 -0.395 0.000 2.255 499 L HA 0.295 4.635 4.340 0.000 0.000 0.289 499 L C -1.222 175.446 176.870 -0.336 0.000 1.046 499 L CA -0.729 53.773 54.840 -0.564 0.000 0.816 499 L CB 0.481 41.935 42.059 -1.008 0.000 1.197 499 L HN -0.047 nan 8.230 nan 0.000 0.427 500 H N 5.897 124.854 119.070 -0.189 0.000 2.632 500 H HA 0.379 4.936 4.556 0.000 0.000 0.258 500 H C -2.104 173.059 175.328 -0.275 0.000 1.278 500 H CA -2.001 53.934 56.048 -0.188 0.000 1.352 500 H CB 0.321 30.046 29.762 -0.061 0.000 1.418 500 H HN 0.579 nan 8.280 nan 0.000 0.513 501 P HA -0.042 nan 4.420 nan 0.000 0.271 501 P C 1.124 178.305 177.300 -0.199 0.000 1.218 501 P CA -0.241 62.424 63.100 -0.724 0.000 0.780 501 P CB 1.442 32.200 31.700 -1.569 0.000 0.901 502 T N -1.147 113.427 114.554 0.033 0.000 3.055 502 T HA 0.303 4.653 4.350 0.000 0.000 0.265 502 T C 0.708 175.441 174.700 0.055 0.000 1.111 502 T CA 0.469 62.614 62.100 0.075 0.000 1.118 502 T CB -0.091 68.856 68.868 0.132 0.000 0.909 502 T HN 0.660 nan 8.240 nan 0.000 0.501 503 A N 0.324 123.174 122.820 0.050 0.000 2.572 503 A HA 0.818 5.138 4.320 0.000 0.000 0.295 503 A C -0.846 176.799 177.584 0.102 0.000 1.072 503 A CA -1.269 50.818 52.037 0.083 0.000 0.691 503 A CB 1.561 20.641 19.000 0.134 0.000 1.291 503 A HN 0.340 nan 8.150 nan 0.000 0.404 504 R N 0.183 120.758 120.500 0.125 0.000 2.837 504 R HA 0.693 5.034 4.340 0.000 0.000 0.271 504 R C -1.359 175.054 176.300 0.189 0.000 0.993 504 R CA -0.756 55.462 56.100 0.196 0.000 0.931 504 R CB 2.034 32.422 30.300 0.147 0.000 1.206 504 R HN 0.623 nan 8.270 nan 0.000 0.474 505 L N 1.927 123.302 121.223 0.253 0.000 2.309 505 L HA 0.502 4.842 4.340 0.000 0.000 0.282 505 L C -0.077 176.904 176.870 0.185 0.000 1.036 505 L CA -0.678 54.280 54.840 0.197 0.000 0.806 505 L CB 1.403 43.575 42.059 0.188 0.000 1.220 505 L HN 0.372 nan 8.230 nan 0.000 0.429 506 K N 2.190 122.656 120.400 0.109 0.000 2.118 506 K HA 0.553 4.874 4.320 0.000 0.000 0.254 506 K C -0.907 175.747 176.600 0.089 0.000 0.961 506 K CA -0.965 55.372 56.287 0.082 0.000 0.876 506 K CB 1.867 34.382 32.500 0.024 0.000 1.077 506 K HN 0.225 nan 8.250 nan 0.000 0.440 507 L N 0.819 122.097 121.223 0.092 0.000 2.436 507 L HA 0.139 4.480 4.340 0.000 0.000 0.265 507 L C 0.588 177.486 176.870 0.046 0.000 1.168 507 L CA 0.426 55.326 54.840 0.100 0.000 0.815 507 L CB 1.357 43.501 42.059 0.141 0.000 1.109 507 L HN 0.521 nan 8.230 nan 0.000 0.462 508 S N 0.762 116.482 115.700 0.033 0.000 2.548 508 S HA 0.191 4.661 4.470 0.000 0.000 0.277 508 S C 1.034 175.635 174.600 0.001 0.000 1.315 508 S CA -0.369 57.831 58.200 0.000 0.000 1.050 508 S CB 0.494 63.669 63.200 -0.042 0.000 0.918 508 S HN 0.612 nan 8.310 nan 0.000 0.497 509 K N 2.986 123.382 120.400 -0.007 0.000 2.044 509 K HA 0.104 4.425 4.320 0.000 0.000 0.204 509 K C 0.005 176.602 176.600 -0.004 0.000 1.045 509 K CA 0.696 56.980 56.287 -0.004 0.000 0.951 509 K CB -0.015 32.477 32.500 -0.014 0.000 0.738 509 K HN 0.530 nan 8.250 nan 0.000 0.443 510 N N 2.198 120.890 118.700 -0.014 0.000 2.898 510 N HA 0.231 4.971 4.740 0.000 0.000 0.245 510 N C -2.775 172.700 175.510 -0.058 0.000 1.185 510 N CA -1.089 51.952 53.050 -0.016 0.000 0.879 510 N CB 1.282 39.770 38.487 0.001 0.000 1.157 510 N HN -0.006 nan 8.380 nan 0.000 0.503 511 P HA 0.072 nan 4.420 nan 0.000 0.271 511 P C -0.422 176.643 177.300 -0.392 0.000 1.233 511 P CA 0.006 62.891 63.100 -0.358 0.000 0.764 511 P CB 0.654 31.989 31.700 -0.610 0.000 0.825 512 D N 2.280 122.497 120.400 -0.306 0.000 2.396 512 D HA 0.099 4.739 4.640 0.000 0.000 0.225 512 D C -0.270 175.892 176.300 -0.230 0.000 1.121 512 D CA -0.435 53.451 54.000 -0.190 0.000 0.853 512 D CB 0.325 41.067 40.800 -0.097 0.000 1.043 512 D HN 0.262 nan 8.370 nan 0.000 0.500 513 Y N 1.391 121.703 120.300 0.019 0.000 2.466 513 Y HA 0.008 4.558 4.550 0.000 0.000 0.272 513 Y C 2.424 178.346 175.900 0.037 0.000 1.169 513 Y CA 0.226 58.342 58.100 0.027 0.000 1.285 513 Y CB 0.030 38.516 38.460 0.043 0.000 1.078 513 Y HN 0.417 nan 8.280 nan 0.000 0.523 514 S N -0.766 115.019 115.700 0.141 0.000 2.453 514 S HA -0.047 4.423 4.470 0.000 0.000 0.231 514 S C 0.808 175.474 174.600 0.110 0.000 1.005 514 S CA 0.378 58.651 58.200 0.122 0.000 0.949 514 S CB -0.934 62.321 63.200 0.092 0.000 0.774 514 S HN 0.364 nan 8.310 nan 0.000 0.510 515 C N -0.300 119.039 119.300 0.066 0.000 3.239 515 C HA 0.925 5.385 4.460 0.000 0.000 0.317 515 C C -0.638 174.349 174.990 -0.004 0.000 1.310 515 C CA -0.592 58.447 59.018 0.035 0.000 1.371 515 C CB 1.166 28.974 27.740 0.113 0.000 1.714 515 C HN 0.714 nan 8.230 nan 0.000 0.473 516 V N -1.432 118.483 119.914 0.002 0.000 3.130 516 V HA 0.932 5.052 4.120 0.000 0.000 0.310 516 V C -0.589 175.514 176.094 0.016 0.000 1.158 516 V CA -0.320 61.952 62.300 -0.047 0.000 1.029 516 V CB 1.597 33.301 31.823 -0.199 0.000 1.057 516 V HN 1.054 nan 8.190 nan 0.000 0.436 517 T N 1.776 116.318 114.554 -0.020 0.000 2.812 517 T HA 0.686 5.036 4.350 0.000 0.000 0.282 517 T C -0.612 173.998 174.700 -0.151 0.000 0.990 517 T CA -0.361 61.711 62.100 -0.048 0.000 0.960 517 T CB 1.415 70.312 68.868 0.049 0.000 0.948 517 T HN 0.781 nan 8.240 nan 0.000 0.438 518 V N 5.211 125.016 119.914 -0.182 0.000 2.417 518 V HA 0.570 4.690 4.120 0.000 0.000 0.291 518 V C -0.182 175.821 176.094 -0.152 0.000 1.024 518 V CA -0.772 61.411 62.300 -0.196 0.000 0.861 518 V CB 1.323 33.016 31.823 -0.217 0.000 0.985 518 V HN 0.855 nan 8.190 nan 0.000 0.436 519 M N 4.248 123.756 119.600 -0.153 0.000 2.393 519 M HA 0.901 5.381 4.480 0.000 0.000 0.316 519 M C -0.420 175.786 176.300 -0.157 0.000 1.087 519 M CA -0.457 54.754 55.300 -0.149 0.000 0.937 519 M CB 2.292 34.810 32.600 -0.136 0.000 1.668 519 M HN 0.706 nan 8.290 nan 0.000 0.438 520 A N 1.640 124.351 122.820 -0.181 0.000 2.609 520 A HA 0.804 5.124 4.320 0.000 0.000 0.291 520 A C -2.199 175.253 177.584 -0.220 0.000 1.096 520 A CA -0.642 51.304 52.037 -0.151 0.000 0.684 520 A CB 1.267 20.204 19.000 -0.104 0.000 1.282 520 A HN 0.704 nan 8.150 nan 0.000 0.412 521 Y N 0.307 120.614 120.300 0.011 0.000 2.326 521 Y HA 0.482 5.032 4.550 0.000 0.000 0.337 521 Y C 0.070 175.975 175.900 0.007 0.000 1.023 521 Y CA -0.232 57.878 58.100 0.016 0.000 1.143 521 Y CB 1.744 40.223 38.460 0.031 0.000 1.183 521 Y HN 0.334 nan 8.280 nan 0.000 0.485 522 V N 5.697 125.709 119.914 0.163 0.000 2.326 522 V HA 0.261 4.382 4.120 0.000 0.000 0.281 522 V C 0.095 176.250 176.094 0.102 0.000 1.015 522 V CA -1.083 61.277 62.300 0.100 0.000 0.823 522 V CB 0.462 32.317 31.823 0.054 0.000 1.009 522 V HN 1.019 nan 8.190 nan 0.000 0.436 523 N N 3.981 122.731 118.700 0.083 0.000 1.347 523 N HA -0.296 4.444 4.740 0.000 0.000 0.141 523 N C 1.119 176.667 175.510 0.063 0.000 0.677 523 N CA 2.189 55.274 53.050 0.059 0.000 1.016 523 N CB -0.364 38.150 38.487 0.045 0.000 1.268 523 N HN 0.802 nan 8.380 nan 0.000 0.487 524 E N 1.654 121.888 120.200 0.057 0.000 2.478 524 E HA 0.070 4.420 4.350 0.000 0.000 0.194 524 E C -0.565 176.107 176.600 0.119 0.000 1.045 524 E CA 0.359 56.789 56.400 0.051 0.000 0.868 524 E CB 0.053 29.771 29.700 0.030 0.000 0.885 524 E HN 0.339 nan 8.360 nan 0.000 0.505 525 D N 1.089 121.585 120.400 0.160 0.000 2.248 525 D HA 0.190 4.831 4.640 0.000 0.000 0.246 525 D C -0.455 175.970 176.300 0.207 0.000 1.027 525 D CA -0.667 53.430 54.000 0.162 0.000 0.853 525 D CB 2.243 43.091 40.800 0.080 0.000 1.243 525 D HN -0.054 nan 8.370 nan 0.000 0.462 526 L N 1.979 123.270 121.223 0.113 0.000 2.380 526 L HA 0.289 4.629 4.340 0.000 0.000 0.273 526 L C -1.066 175.749 176.870 -0.090 0.000 1.138 526 L CA 0.076 54.829 54.840 -0.144 0.000 0.832 526 L CB 0.942 42.897 42.059 -0.173 0.000 1.124 526 L HN 0.103 nan 8.230 nan 0.000 0.454 527 V N 5.796 125.632 119.914 -0.130 0.000 2.525 527 V HA 0.535 4.656 4.120 0.000 0.000 0.299 527 V C -0.700 175.330 176.094 -0.108 0.000 1.034 527 V CA -0.611 61.638 62.300 -0.085 0.000 0.863 527 V CB 1.944 33.736 31.823 -0.052 0.000 0.999 527 V HN 0.580 nan 8.190 nan 0.000 0.423 528 V N 3.928 123.789 119.914 -0.089 0.000 2.588 528 V HA 0.860 4.980 4.120 0.000 0.000 0.304 528 V C -0.149 175.894 176.094 -0.085 0.000 1.042 528 V CA -0.361 61.883 62.300 -0.094 0.000 0.877 528 V CB 2.086 33.858 31.823 -0.085 0.000 0.996 528 V HN 1.016 nan 8.190 nan 0.000 0.425 529 S N 1.785 117.426 115.700 -0.099 0.000 2.556 529 S HA 0.803 5.273 4.470 0.000 0.000 0.271 529 S C -0.446 174.061 174.600 -0.154 0.000 1.135 529 S CA -0.522 57.615 58.200 -0.105 0.000 0.858 529 S CB 2.135 65.293 63.200 -0.071 0.000 1.114 529 S HN 0.950 nan 8.310 nan 0.000 0.468 530 T N -0.873 113.558 114.554 -0.206 0.000 2.927 530 T HA 0.910 5.260 4.350 0.000 0.000 0.281 530 T C -0.017 174.500 174.700 -0.305 0.000 0.998 530 T CA -0.452 61.439 62.100 -0.348 0.000 1.019 530 T CB 1.186 69.693 68.868 -0.601 0.000 1.061 530 T HN 1.900 nan 8.240 nan 0.000 0.518 531 A N 0.390 122.964 122.820 -0.410 0.000 2.599 531 A HA 0.797 5.118 4.320 0.000 0.000 0.294 531 A C -0.292 177.106 177.584 -0.311 0.000 1.055 531 A CA -0.723 51.149 52.037 -0.274 0.000 0.683 531 A CB 0.594 19.571 19.000 -0.039 0.000 1.278 531 A HN 1.553 nan 8.150 nan 0.000 0.412 532 A N 0.169 122.927 122.820 -0.104 0.000 2.445 532 A HA 0.725 5.045 4.320 0.000 0.000 0.242 532 A C 0.517 178.161 177.584 0.101 0.000 1.075 532 A CA 0.610 52.676 52.037 0.048 0.000 0.777 532 A CB 0.084 19.162 19.000 0.131 0.000 1.013 532 A HN 2.564 nan 8.150 nan 0.000 0.493 533 A N 1.778 124.677 122.820 0.131 0.000 2.515 533 A HA 0.832 5.152 4.320 0.000 0.000 0.296 533 A C -0.619 177.073 177.584 0.180 0.000 1.094 533 A CA -0.585 51.571 52.037 0.198 0.000 0.718 533 A CB 1.205 20.340 19.000 0.224 0.000 1.307 533 A HN 0.817 nan 8.150 nan 0.000 0.408 534 M N 1.493 121.211 119.600 0.196 0.000 2.326 534 M HA 0.409 4.889 4.480 0.000 0.000 0.292 534 M C -1.081 175.336 176.300 0.195 0.000 1.081 534 M CA -0.686 54.720 55.300 0.177 0.000 0.919 534 M CB 2.013 34.701 32.600 0.148 0.000 1.634 534 M HN 0.529 nan 8.290 nan 0.000 0.451 535 V N 5.254 125.224 119.914 0.094 0.000 2.539 535 V HA 0.674 4.795 4.120 0.000 0.000 0.292 535 V C -1.721 174.419 176.094 0.077 0.000 1.045 535 V CA -0.127 62.120 62.300 -0.088 0.000 0.945 535 V CB 1.408 32.935 31.823 -0.494 0.000 0.993 535 V HN 0.777 nan 8.190 nan 0.000 0.464 536 Y N 4.594 124.820 120.300 -0.123 0.000 2.287 536 Y HA 0.740 5.290 4.550 0.000 0.000 0.321 536 Y C 0.192 176.043 175.900 -0.082 0.000 1.173 536 Y CA -0.450 57.598 58.100 -0.085 0.000 1.124 536 Y CB 0.744 39.170 38.460 -0.058 0.000 1.201 536 Y HN 1.286 nan 8.280 nan 0.000 0.421 537 G N 3.180 111.953 108.800 -0.044 0.000 2.591 537 G HA2 -0.400 3.560 3.960 0.000 0.000 0.298 537 G HA3 -0.400 3.560 3.960 0.000 0.000 0.298 537 G C 0.415 175.213 174.900 -0.170 0.000 1.195 537 G CA 0.849 45.900 45.100 -0.083 0.000 0.989 537 G HN 0.716 nan 8.290 nan 0.000 0.551 538 N N 1.621 120.217 118.700 -0.174 0.000 2.268 538 N HA 0.228 4.968 4.740 0.000 0.000 0.204 538 N C 0.182 175.543 175.510 -0.248 0.000 1.124 538 N CA 0.961 53.909 53.050 -0.170 0.000 0.838 538 N CB 0.412 38.843 38.487 -0.092 0.000 0.994 538 N HN 0.531 nan 8.380 nan 0.000 0.489 539 T N 0.886 115.169 114.554 -0.451 0.000 2.824 539 T HA 0.426 4.776 4.350 0.000 0.000 0.280 539 T C -0.448 173.886 174.700 -0.611 0.000 0.995 539 T CA -0.464 61.288 62.100 -0.581 0.000 1.009 539 T CB 2.027 70.380 68.868 -0.858 0.000 0.955 539 T HN -0.107 nan 8.240 nan 0.000 0.452 540 L N 2.703 123.759 121.223 -0.279 0.000 2.333 540 L HA 0.669 5.009 4.340 0.000 0.000 0.280 540 L C -0.488 176.406 176.870 0.039 0.000 1.004 540 L CA -0.009 54.800 54.840 -0.051 0.000 0.820 540 L CB 1.728 43.869 42.059 0.137 0.000 1.247 540 L HN 0.604 nan 8.230 nan 0.000 0.416 541 S N 3.965 119.740 115.700 0.124 0.000 2.503 541 S HA 0.866 5.336 4.470 0.000 0.000 0.301 541 S C -1.616 173.031 174.600 0.079 0.000 1.087 541 S CA -0.345 57.838 58.200 -0.027 0.000 1.042 541 S CB 1.368 64.669 63.200 0.168 0.000 1.043 541 S HN 0.519 nan 8.310 nan 0.000 0.489 542 Y N -1.226 119.124 120.300 0.082 0.000 2.604 542 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 542 Y C -0.541 175.399 175.900 0.068 0.000 1.158 542 Y CA -1.654 56.485 58.100 0.064 0.000 1.056 542 Y CB 0.261 38.752 38.460 0.052 0.000 1.330 542 Y HN 0.666 nan 8.280 nan 0.000 0.457 543 A N 1.791 124.731 122.820 0.200 0.000 2.425 543 A HA 0.608 4.928 4.320 0.000 0.000 0.249 543 A C -0.135 177.575 177.584 0.211 0.000 1.084 543 A CA -0.001 52.126 52.037 0.149 0.000 0.781 543 A CB -0.065 18.994 19.000 0.097 0.000 1.019 543 A HN 1.467 nan 8.150 nan 0.000 0.490 544 V N 1.160 121.187 119.914 0.188 0.000 2.513 544 V HA 0.524 4.644 4.120 0.000 0.000 0.299 544 V C 0.803 176.967 176.094 0.117 0.000 1.035 544 V CA -0.975 61.434 62.300 0.183 0.000 0.889 544 V CB 1.543 33.499 31.823 0.222 0.000 0.988 544 V HN 0.904 nan 8.190 nan 0.000 0.440 545 R N 1.428 121.966 120.500 0.064 0.000 2.235 545 R HA 0.088 4.428 4.340 0.000 0.000 0.213 545 R C 0.912 177.232 176.300 0.033 0.000 1.059 545 R CA 1.200 57.307 56.100 0.013 0.000 0.997 545 R CB 0.032 30.329 30.300 -0.004 0.000 0.884 545 R HN 0.923 nan 8.270 nan 0.000 0.462 546 T N -2.026 112.581 114.554 0.088 0.000 2.903 546 T HA 0.222 4.573 4.350 0.000 0.000 0.299 546 T C 0.167 174.963 174.700 0.161 0.000 1.093 546 T CA -0.638 61.530 62.100 0.112 0.000 1.002 546 T CB 2.515 71.422 68.868 0.064 0.000 1.127 546 T HN -0.022 nan 8.240 nan 0.000 0.488 547 Q N 1.122 121.023 119.800 0.168 0.000 2.360 547 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 547 Q C -0.205 175.844 176.000 0.081 0.000 0.915 547 Q CA -0.217 55.658 55.803 0.121 0.000 0.943 547 Q CB 0.321 29.106 28.738 0.078 0.000 1.064 547 Q HN 0.668 nan 8.270 nan 0.000 0.511 548 D N 0.720 121.165 120.400 0.075 0.000 2.378 548 D HA 0.025 4.665 4.640 0.000 0.000 0.238 548 D C 0.376 176.712 176.300 0.061 0.000 1.180 548 D CA 0.433 54.468 54.000 0.058 0.000 0.895 548 D CB 0.674 41.503 40.800 0.048 0.000 1.192 548 D HN 0.151 nan 8.370 nan 0.000 0.438 549 G N 0.775 109.613 108.800 0.063 0.000 2.334 549 G HA2 0.240 4.200 3.960 0.000 0.000 0.261 549 G HA3 0.240 4.200 3.960 0.000 0.000 0.261 549 G C 0.523 175.453 174.900 0.050 0.000 1.257 549 G CA -0.265 44.883 45.100 0.081 0.000 0.935 549 G HN 0.394 nan 8.290 nan 0.000 0.480 550 M N 2.083 121.701 119.600 0.029 0.000 2.603 550 M HA 0.123 4.603 4.480 0.000 0.000 0.380 550 M C 0.684 176.992 176.300 0.013 0.000 1.158 550 M CA -0.258 54.977 55.300 -0.108 0.000 0.921 550 M CB 0.686 33.023 32.600 -0.439 0.000 1.417 550 M HN 0.377 nan 8.290 nan 0.000 0.523 551 S N 1.376 117.184 115.700 0.180 0.000 2.596 551 S HA 0.215 4.685 4.470 0.000 0.000 0.298 551 S C 1.239 175.884 174.600 0.075 0.000 1.255 551 S CA 1.289 59.618 58.200 0.216 0.000 1.083 551 S CB 0.239 63.538 63.200 0.166 0.000 0.837 551 S HN 0.846 nan 8.310 nan 0.000 0.499 552 G N 2.039 110.900 108.800 0.102 0.000 2.195 552 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 552 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 552 G C 0.248 175.249 174.900 0.169 0.000 0.984 552 G CA -0.121 45.019 45.100 0.067 0.000 0.633 552 G HN 1.272 nan 8.290 nan 0.000 0.525 553 A N 1.896 124.791 122.820 0.125 0.000 2.540 553 A HA 0.545 4.865 4.320 0.000 0.000 0.239 553 A C -1.157 176.434 177.584 0.012 0.000 1.061 553 A CA 0.068 52.138 52.037 0.055 0.000 0.758 553 A CB 0.108 19.064 19.000 -0.073 0.000 0.991 553 A HN 0.331 nan 8.150 nan 0.000 0.502 554 P HA 0.230 nan 4.420 nan 0.000 0.276 554 P C -0.775 176.341 177.300 -0.305 0.000 1.230 554 P CA 0.017 62.772 63.100 -0.575 0.000 0.776 554 P CB 0.963 32.043 31.700 -1.034 0.000 0.888 555 V N 4.463 124.235 119.914 -0.237 0.000 2.334 555 V HA 0.203 4.323 4.120 0.000 0.000 0.281 555 V C 0.516 176.505 176.094 -0.175 0.000 1.016 555 V CA -0.265 61.911 62.300 -0.207 0.000 0.832 555 V CB 0.875 32.588 31.823 -0.183 0.000 0.999 555 V HN 0.683 nan 8.190 nan 0.000 0.439 556 C N 4.004 123.203 119.300 -0.167 0.000 2.358 556 C HA 0.612 5.072 4.460 0.000 0.000 0.354 556 C C 0.481 175.406 174.990 -0.108 0.000 1.183 556 C CA -0.750 58.196 59.018 -0.120 0.000 2.150 556 C CB 1.398 29.081 27.740 -0.095 0.000 2.361 556 C HN 0.985 nan 8.230 nan 0.000 0.535 557 D N 0.792 121.128 120.400 -0.107 0.000 2.414 557 D HA 0.095 4.736 4.640 0.000 0.000 0.259 557 D C 1.001 177.145 176.300 -0.260 0.000 1.269 557 D CA -0.605 53.294 54.000 -0.168 0.000 1.028 557 D CB 0.327 41.036 40.800 -0.151 0.000 1.093 557 D HN 0.694 nan 8.370 nan 0.000 0.545 558 K N -1.021 119.072 120.400 -0.511 0.000 2.442 558 K HA -0.187 4.133 4.320 0.000 0.000 0.198 558 K C 0.431 176.751 176.600 -0.467 0.000 1.044 558 K CA 1.072 56.836 56.287 -0.872 0.000 0.948 558 K CB -0.431 31.470 32.500 -0.999 0.000 0.762 558 K HN 0.395 nan 8.250 nan 0.000 0.472 559 Y N -0.835 119.444 120.300 -0.035 0.000 2.507 559 Y HA 0.292 4.843 4.550 0.000 0.000 0.254 559 Y C 1.386 177.371 175.900 0.141 0.000 1.171 559 Y CA -0.381 57.794 58.100 0.126 0.000 1.238 559 Y CB -0.047 38.458 38.460 0.075 0.000 1.148 559 Y HN 0.476 nan 8.280 nan 0.000 0.525 560 C N 0.163 119.565 119.300 0.169 0.000 4.761 560 C HA -0.196 4.264 4.460 0.000 0.000 0.250 560 C C 0.705 175.734 174.990 0.065 0.000 1.232 560 C CA -0.136 58.957 59.018 0.124 0.000 1.596 560 C CB -2.218 nan 27.740 nan 0.000 1.604 560 C HN 0.226 nan 8.230 nan 0.000 0.685 561 R N 0.677 121.208 120.500 0.052 0.000 2.349 561 R HA 0.606 4.946 4.340 0.000 0.000 0.299 561 R C 0.144 176.435 176.300 -0.014 0.000 1.027 561 R CA -0.156 55.958 56.100 0.024 0.000 0.958 561 R CB 1.031 31.349 30.300 0.029 0.000 1.047 561 R HN 0.834 nan 8.270 nan 0.000 0.468 562 V N 4.558 124.466 119.914 -0.011 0.000 2.521 562 V HA 0.042 4.162 4.120 0.000 0.000 0.286 562 V C 1.665 177.766 176.094 0.011 0.000 1.034 562 V CA 0.058 62.324 62.300 -0.056 0.000 1.045 562 V CB 0.306 32.088 31.823 -0.067 0.000 0.974 562 V HN 0.668 nan 8.190 nan 0.000 0.480 563 L N 3.227 124.448 121.223 -0.004 0.000 2.425 563 L HA 0.586 4.926 4.340 0.000 0.000 0.215 563 L C 0.933 177.887 176.870 0.140 0.000 1.065 563 L CA 1.001 55.884 54.840 0.073 0.000 0.842 563 L CB 0.126 42.223 42.059 0.063 0.000 1.033 563 L HN 0.818 nan 8.230 nan 0.000 0.474 564 A N -0.754 122.113 122.820 0.079 0.000 2.599 564 A HA 0.664 4.984 4.320 0.000 0.000 0.290 564 A C -1.563 176.065 177.584 0.074 0.000 1.101 564 A CA -0.404 51.691 52.037 0.097 0.000 0.674 564 A CB 1.469 20.541 19.000 0.121 0.000 1.277 564 A HN -0.237 nan 8.150 nan 0.000 0.419 565 V N 1.676 121.654 119.914 0.106 0.000 2.357 565 V HA 0.316 4.436 4.120 0.000 0.000 0.284 565 V C 0.126 176.315 176.094 0.158 0.000 1.018 565 V CA -0.355 62.031 62.300 0.143 0.000 0.841 565 V CB 0.932 32.826 31.823 0.118 0.000 0.991 565 V HN 0.983 nan 8.190 nan 0.000 0.437 566 H N 4.491 123.623 119.070 0.104 0.000 3.034 566 H HA 0.056 4.613 4.556 0.000 0.000 0.324 566 H C 0.863 176.263 175.328 0.121 0.000 1.015 566 H CA 0.702 56.840 56.048 0.149 0.000 1.429 566 H CB 0.876 30.737 29.762 0.165 0.000 1.429 566 H HN 0.634 nan 8.280 nan 0.000 0.585 567 Q N 2.865 122.551 119.800 -0.189 0.000 2.525 567 Q HA 0.160 4.501 4.340 0.000 0.000 0.203 567 Q C 0.398 176.406 176.000 0.013 0.000 0.947 567 Q CA 0.858 56.659 55.803 -0.003 0.000 0.881 567 Q CB 0.554 29.256 28.738 -0.060 0.000 1.049 567 Q HN 0.675 nan 8.270 nan 0.000 0.600 568 T N 0.879 115.284 114.554 -0.247 0.000 2.739 568 T HA 0.390 4.740 4.350 0.000 0.000 0.303 568 T C -1.879 172.735 174.700 -0.144 0.000 1.389 568 T CA -0.806 61.231 62.100 -0.105 0.000 1.001 568 T CB 1.206 70.005 68.868 -0.115 0.000 1.436 568 T HN 0.333 nan 8.240 nan 0.000 0.500 569 N N 0.408 119.098 118.700 -0.017 0.000 2.272 569 N HA 0.592 5.332 4.740 0.000 0.000 0.305 569 N C -1.459 174.016 175.510 -0.059 0.000 1.103 569 N CA -0.571 52.468 53.050 -0.018 0.000 0.791 569 N CB 1.902 40.434 38.487 0.075 0.000 1.356 569 N HN 0.763 nan 8.380 nan 0.000 0.486 570 T N -2.778 111.731 114.554 -0.075 0.000 3.187 570 T HA 0.469 4.819 4.350 0.000 0.000 0.328 570 T C 0.541 175.182 174.700 -0.099 0.000 0.951 570 T CA -0.658 61.387 62.100 -0.092 0.000 1.049 570 T CB 0.606 69.425 68.868 -0.080 0.000 1.015 570 T HN 0.580 nan 8.240 nan 0.000 0.461 571 G N 1.096 109.793 108.800 -0.172 0.000 2.486 571 G HA2 0.083 4.043 3.960 0.000 0.000 0.210 571 G HA3 0.083 4.043 3.960 0.000 0.000 0.210 571 G C 0.458 175.225 174.900 -0.222 0.000 1.168 571 G CA -0.009 44.930 45.100 -0.269 0.000 0.820 571 G HN 0.694 nan 8.290 nan 0.000 0.544 572 Y N 1.541 121.842 120.300 0.001 0.000 2.470 572 Y HA 0.329 4.880 4.550 0.000 0.000 0.284 572 Y C 0.608 176.510 175.900 0.003 0.000 1.188 572 Y CA -0.469 57.638 58.100 0.011 0.000 1.269 572 Y CB -0.351 38.116 38.460 0.012 0.000 1.094 572 Y HN -0.111 nan 8.280 nan 0.000 0.518 573 T N 0.544 115.141 114.554 0.071 0.000 2.770 573 T HA 0.546 4.896 4.350 0.000 0.000 0.283 573 T C 0.628 175.265 174.700 -0.106 0.000 0.988 573 T CA -0.724 61.368 62.100 -0.013 0.000 0.957 573 T CB 1.178 70.026 68.868 -0.034 0.000 0.930 573 T HN 0.378 nan 8.240 nan 0.000 0.443 574 G N 1.411 110.072 108.800 -0.232 0.000 2.476 574 G HA2 0.569 4.530 3.960 0.000 0.000 0.269 574 G HA3 0.569 4.530 3.960 0.000 0.000 0.269 574 G C -0.030 174.422 174.900 -0.746 0.000 1.195 574 G CA -0.646 44.205 45.100 -0.414 0.000 0.843 574 G HN 0.876 nan 8.290 nan 0.000 0.545 575 G N -0.811 107.639 108.800 -0.584 0.000 2.590 575 G HA2 0.775 4.736 3.960 0.000 0.000 0.310 575 G HA3 0.775 4.736 3.960 0.000 0.000 0.310 575 G C -0.712 173.992 174.900 -0.326 0.000 1.347 575 G CA 0.107 44.959 45.100 -0.413 0.000 0.963 575 G HN 1.107 nan 8.290 nan 0.000 0.494 576 A N 1.519 124.272 122.820 -0.113 0.000 2.401 576 A HA 0.796 5.116 4.320 0.000 0.000 0.310 576 A C -0.692 176.877 177.584 -0.026 0.000 1.075 576 A CA -0.579 51.473 52.037 0.024 0.000 0.746 576 A CB 1.980 21.139 19.000 0.265 0.000 1.277 576 A HN 0.995 nan 8.150 nan 0.000 0.425 577 V N 2.822 122.727 119.914 -0.016 0.000 2.406 577 V HA 0.206 4.327 4.120 0.000 0.000 0.272 577 V C 0.113 176.212 176.094 0.009 0.000 1.043 577 V CA -0.194 62.085 62.300 -0.035 0.000 0.915 577 V CB 0.776 32.576 31.823 -0.038 0.000 0.988 577 V HN 0.714 nan 8.190 nan 0.000 0.466 578 I N 5.367 125.935 120.570 -0.003 0.000 2.710 578 I HA 0.072 4.242 4.170 0.000 0.000 0.286 578 I C 0.177 176.348 176.117 0.091 0.000 1.181 578 I CA 0.980 62.318 61.300 0.062 0.000 1.430 578 I CB 0.333 38.350 38.000 0.028 0.000 1.367 578 I HN 0.524 nan 8.210 nan 0.000 0.577 579 I N 5.672 126.329 120.570 0.144 0.000 2.460 579 I HA 0.400 4.570 4.170 0.000 0.000 0.298 579 I C -0.941 175.311 176.117 0.224 0.000 0.989 579 I CA -0.362 61.044 61.300 0.177 0.000 1.173 579 I CB 1.499 39.622 38.000 0.204 0.000 1.338 579 I HN 0.580 nan 8.210 nan 0.000 0.456 580 D N 6.499 127.052 120.400 0.256 0.000 2.732 580 D HA 0.452 5.093 4.640 0.000 0.000 0.229 580 D C -2.204 174.303 176.300 0.344 0.000 1.152 580 D CA -1.800 52.348 54.000 0.247 0.000 0.854 580 D CB 2.816 43.725 40.800 0.181 0.000 1.590 580 D HN 0.128 nan 8.370 nan 0.000 0.468 581 P HA -0.114 nan 4.420 nan 0.000 0.219 581 P C 1.082 178.530 177.300 0.246 0.000 1.146 581 P CA 1.467 64.698 63.100 0.218 0.000 0.808 581 P CB 0.009 31.750 31.700 0.069 0.000 0.779 582 T N -4.676 109.998 114.554 0.201 0.000 3.035 582 T HA -0.076 4.274 4.350 0.000 0.000 0.268 582 T C 1.373 176.190 174.700 0.196 0.000 1.109 582 T CA 0.853 63.054 62.100 0.167 0.000 1.119 582 T CB -0.764 68.176 68.868 0.121 0.000 0.900 582 T HN 0.013 nan 8.240 nan 0.000 0.503 583 D N 0.445 120.996 120.400 0.252 0.000 2.269 583 D HA 0.054 4.694 4.640 0.000 0.000 0.208 583 D C 1.332 177.679 176.300 0.080 0.000 0.963 583 D CA 0.545 54.686 54.000 0.234 0.000 0.864 583 D CB -0.318 40.639 40.800 0.261 0.000 0.936 583 D HN 0.428 nan 8.370 nan 0.000 0.505 584 F N 0.194 119.970 119.950 -0.290 0.000 2.293 584 F HA -0.039 4.488 4.527 0.000 0.000 0.300 584 F C 0.733 175.860 175.800 -1.121 0.000 1.086 584 F CA 1.021 58.392 58.000 -1.048 0.000 1.375 584 F CB 0.025 38.554 39.000 -0.784 0.000 1.045 584 F HN -0.030 nan 8.300 nan 0.000 0.516 585 H N -2.092 116.878 119.070 -0.168 0.000 2.930 585 H HA 0.325 4.881 4.556 0.000 0.000 0.371 585 H C -2.102 173.030 175.328 -0.326 0.000 1.169 585 H CA -2.023 53.772 56.048 -0.423 0.000 1.157 585 H CB 1.263 30.872 29.762 -0.256 0.000 1.789 585 H HN -0.287 nan 8.280 nan 0.000 0.547 586 P HA 0.000 nan 4.420 nan 0.000 0.216 586 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 586 P CB 0.000 31.628 31.700 -0.120 0.000 0.726