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_A 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 0.000 176.260 176.600 -0.566 0.000 0.988 -7 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 -7 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 -6 H N 0.430 119.451 119.070 -0.081 0.000 2.895 -6 H HA 0.350 4.906 4.556 0.000 0.000 0.373 -6 H C -0.966 174.206 175.328 -0.260 0.000 1.174 -6 H CA -0.822 55.157 56.048 -0.116 0.000 1.144 -6 H CB 1.458 31.229 29.762 0.014 0.000 1.793 -6 H HN 0.459 nan 8.280 nan 0.000 0.551 -5 H N 2.164 121.210 119.070 -0.040 0.000 3.067 -5 H HA 0.059 4.615 4.556 0.000 0.000 0.265 -5 H C -0.294 174.880 175.328 -0.258 0.000 1.234 -5 H CA -0.182 55.705 56.048 -0.267 0.000 1.452 -5 H CB -0.460 29.031 29.762 -0.452 0.000 1.527 -5 H HN 0.677 nan 8.280 nan 0.000 0.486 -4 H N 0.817 119.925 119.070 0.065 0.000 2.741 -4 H HA 0.305 4.861 4.556 0.000 0.000 0.261 -4 H C -0.098 175.181 175.328 -0.081 0.000 1.365 -4 H CA -0.552 55.475 56.048 -0.034 0.000 1.266 -4 H CB -0.253 29.499 29.762 -0.017 0.000 1.485 -4 H HN 0.554 nan 8.280 nan 0.000 0.529 -3 H N 1.699 120.593 119.070 -0.293 0.000 2.499 -3 H HA 0.353 4.909 4.556 0.000 0.000 0.352 -3 H C 0.039 175.011 175.328 -0.593 0.000 1.237 -3 H CA -0.926 54.911 56.048 -0.351 0.000 1.343 -3 H CB 1.167 30.819 29.762 -0.182 0.000 1.578 -3 H HN 0.645 nan 8.280 nan 0.000 0.577 -2 H N -0.647 118.441 119.070 0.031 0.000 2.894 -2 H HA 0.196 4.752 4.556 0.000 0.000 0.368 -2 H C -0.094 175.233 175.328 -0.001 0.000 1.181 -2 H CA -0.650 55.360 56.048 -0.064 0.000 1.146 -2 H CB 1.456 31.136 29.762 -0.137 0.000 1.839 -2 H HN 0.863 nan 8.280 nan 0.000 0.557 433 K N 6.670 127.118 120.400 0.080 0.000 2.562 433 K HA 0.365 4.686 4.320 0.000 0.000 0.206 433 K C -2.099 174.559 176.600 0.096 0.000 1.033 433 K CA -1.455 54.891 56.287 0.097 0.000 1.029 433 K CB 1.430 34.002 32.500 0.120 0.000 1.393 433 K HN 0.186 nan 8.250 nan 0.000 0.539 434 P HA -0.111 nan 4.420 nan 0.000 0.223 434 P C 1.272 178.666 177.300 0.156 0.000 1.151 434 P CA 0.737 63.869 63.100 0.054 0.000 0.787 434 P CB 0.298 31.997 31.700 -0.001 0.000 0.788 435 G N 0.130 109.039 108.800 0.181 0.000 2.559 435 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 435 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 435 G C 1.325 176.473 174.900 0.414 0.000 1.126 435 G CA 0.596 45.860 45.100 0.273 0.000 0.778 435 G HN 0.359 nan 8.290 nan 0.000 0.543 436 A N -0.293 122.744 122.820 0.361 0.000 2.275 436 A HA 0.573 4.893 4.320 0.000 0.000 0.212 436 A C 0.776 178.727 177.584 0.612 0.000 1.201 436 A CA -0.198 52.125 52.037 0.477 0.000 0.843 436 A CB 0.005 19.205 19.000 0.333 0.000 0.873 436 A HN 0.292 nan 8.150 nan 0.000 0.492 437 L N 0.183 121.734 121.223 0.546 0.000 2.334 437 L HA 0.519 4.859 4.340 0.000 0.000 0.275 437 L C 0.150 177.413 176.870 0.655 0.000 1.036 437 L CA -0.886 54.244 54.840 0.484 0.000 0.807 437 L CB 1.573 43.828 42.059 0.327 0.000 1.231 437 L HN 0.522 nan 8.230 nan 0.000 0.438 438 C N 0.171 119.702 119.300 0.385 0.000 3.213 438 C HA 0.829 5.289 4.460 0.000 0.000 0.319 438 C C -0.433 174.648 174.990 0.152 0.000 1.386 438 C CA -0.838 58.373 59.018 0.321 0.000 1.494 438 C CB 1.396 29.220 27.740 0.140 0.000 1.905 438 C HN 0.452 nan 8.230 nan 0.000 0.456 439 V N 2.448 122.378 119.914 0.027 0.000 2.459 439 V HA 0.474 4.594 4.120 0.000 0.000 0.295 439 V C -0.231 175.856 176.094 -0.012 0.000 1.029 439 V CA -0.299 61.983 62.300 -0.029 0.000 0.874 439 V CB 1.420 33.153 31.823 -0.150 0.000 0.985 439 V HN 0.702 nan 8.190 nan 0.000 0.438 440 I N 3.657 124.215 120.570 -0.021 0.000 2.331 440 I HA 0.398 4.568 4.170 0.000 0.000 0.292 440 I C -0.288 175.820 176.117 -0.016 0.000 0.998 440 I CA -0.108 61.174 61.300 -0.029 0.000 1.267 440 I CB 1.357 39.318 38.000 -0.065 0.000 1.386 440 I HN 0.699 nan 8.210 nan 0.000 0.476 441 D N 4.950 125.349 120.400 -0.001 0.000 2.391 441 D HA 0.588 5.228 4.640 0.000 0.000 0.245 441 D C -0.378 175.928 176.300 0.011 0.000 1.069 441 D CA -0.141 53.861 54.000 0.005 0.000 0.831 441 D CB 1.555 42.361 40.800 0.010 0.000 1.204 441 D HN 0.714 nan 8.370 nan 0.000 0.503 442 T N 0.332 114.891 114.554 0.008 0.000 2.864 442 T HA 0.514 4.864 4.350 0.000 0.000 0.289 442 T C -2.071 172.638 174.700 0.014 0.000 1.082 442 T CA -1.699 60.409 62.100 0.014 0.000 1.009 442 T CB 1.491 70.364 68.868 0.008 0.000 1.234 442 T HN 0.033 nan 8.240 nan 0.000 0.526 443 P HA 0.057 nan 4.420 nan 0.000 0.222 443 P C 0.783 178.091 177.300 0.014 0.000 1.147 443 P CA 0.839 63.948 63.100 0.015 0.000 0.790 443 P CB 0.061 31.771 31.700 0.016 0.000 0.780 444 E N -1.050 119.159 120.200 0.016 0.000 2.371 444 E HA 0.294 4.644 4.350 0.000 0.000 0.194 444 E C 1.232 177.845 176.600 0.021 0.000 1.012 444 E CA 0.617 57.028 56.400 0.019 0.000 0.860 444 E CB -0.112 29.602 29.700 0.023 0.000 0.811 444 E HN 0.222 nan 8.360 nan 0.000 0.502 445 G N -0.649 108.162 108.800 0.017 0.000 2.332 445 G HA2 0.079 4.040 3.960 0.000 0.000 0.265 445 G HA3 0.079 4.040 3.960 0.000 0.000 0.265 445 G C -1.429 173.478 174.900 0.012 0.000 1.329 445 G CA -1.039 44.072 45.100 0.018 0.000 0.949 445 G HN -0.031 nan 8.290 nan 0.000 0.476 446 K N -0.670 119.739 120.400 0.014 0.000 2.375 446 K HA 0.715 5.035 4.320 0.000 0.000 0.249 446 K C -0.067 176.539 176.600 0.010 0.000 0.942 446 K CA -0.268 56.023 56.287 0.007 0.000 0.806 446 K CB 2.417 34.921 32.500 0.007 0.000 1.227 446 K HN 1.054 nan 8.250 nan 0.000 0.430 447 G N 0.117 108.915 108.800 -0.003 0.000 2.766 447 G HA2 0.450 4.410 3.960 0.000 0.000 0.288 447 G HA3 0.450 4.410 3.960 0.000 0.000 0.288 447 G C -1.201 173.714 174.900 0.026 0.000 1.408 447 G CA -0.441 44.658 45.100 -0.002 0.000 0.852 447 G HN 0.366 nan 8.290 nan 0.000 0.487 448 T N -0.312 114.271 114.554 0.048 0.000 2.875 448 T HA 0.665 5.015 4.350 0.000 0.000 0.284 448 T C 0.387 175.119 174.700 0.054 0.000 0.995 448 T CA 0.156 62.319 62.100 0.106 0.000 1.060 448 T CB 1.483 70.437 68.868 0.143 0.000 0.967 448 T HN 0.878 nan 8.240 nan 0.000 0.476 449 G N 1.395 110.219 108.800 0.039 0.000 2.630 449 G HA2 0.803 4.763 3.960 0.000 0.000 0.296 449 G HA3 0.803 4.763 3.960 0.000 0.000 0.296 449 G C -1.472 173.425 174.900 -0.006 0.000 1.285 449 G CA -0.969 44.074 45.100 -0.095 0.000 0.958 449 G HN 0.677 nan 8.290 nan 0.000 0.479 450 F N -1.656 118.152 119.950 -0.236 0.000 2.601 450 F HA 0.756 5.283 4.527 0.000 0.000 0.309 450 F C -1.529 174.127 175.800 -0.241 0.000 1.089 450 F CA -2.152 55.734 58.000 -0.190 0.000 0.940 450 F CB 1.260 40.252 39.000 -0.013 0.000 1.273 450 F HN 0.322 nan 8.300 nan 0.000 0.450 451 F N 1.747 121.807 119.950 0.183 0.000 2.427 451 F HA 0.557 5.084 4.527 0.000 0.000 0.352 451 F C 0.629 176.554 175.800 0.209 0.000 1.100 451 F CA -0.204 57.847 58.000 0.085 0.000 1.191 451 F CB 1.421 40.434 39.000 0.022 0.000 1.128 451 F HN 0.663 nan 8.300 nan 0.000 0.533 452 S N 2.225 118.122 115.700 0.328 0.000 2.649 452 S HA 0.587 5.057 4.470 0.000 0.000 0.274 452 S C 0.140 174.921 174.600 0.302 0.000 1.176 452 S CA -0.009 58.407 58.200 0.359 0.000 0.988 452 S CB 0.658 64.169 63.200 0.518 0.000 1.071 452 S HN 1.296 nan 8.310 nan 0.000 0.478 453 G N 5.032 113.945 108.800 0.187 0.000 2.622 453 G HA2 -0.354 3.606 3.960 0.000 0.000 0.307 453 G HA3 -0.354 3.606 3.960 0.000 0.000 0.307 453 G C 0.498 175.480 174.900 0.136 0.000 1.226 453 G CA 0.872 46.042 45.100 0.116 0.000 0.997 453 G HN 0.885 nan 8.290 nan 0.000 0.551 454 N N 1.807 120.588 118.700 0.135 0.000 2.276 454 N HA 0.225 4.965 4.740 0.000 0.000 0.212 454 N C -0.351 175.246 175.510 0.145 0.000 1.127 454 N CA 0.638 53.762 53.050 0.122 0.000 0.834 454 N CB 0.139 38.681 38.487 0.092 0.000 1.014 454 N HN 0.445 nan 8.380 nan 0.000 0.491 455 D N -0.380 120.134 120.400 0.189 0.000 2.340 455 D HA 0.361 5.001 4.640 0.000 0.000 0.243 455 D C -0.211 176.115 176.300 0.043 0.000 0.988 455 D CA -0.379 53.710 54.000 0.148 0.000 0.959 455 D CB 1.899 42.851 40.800 0.254 0.000 1.226 455 D HN -0.002 nan 8.370 nan 0.000 0.509 456 I N 1.146 121.647 120.570 -0.114 0.000 2.362 456 I HA 0.228 4.398 4.170 0.000 0.000 0.289 456 I C -0.346 175.492 176.117 -0.464 0.000 0.994 456 I CA -0.826 60.249 61.300 -0.376 0.000 1.158 456 I CB 1.747 39.490 38.000 -0.427 0.000 1.315 456 I HN -0.119 nan 8.210 nan 0.000 0.451 457 V N 5.043 124.475 119.914 -0.804 0.000 2.472 457 V HA 0.631 4.751 4.120 0.000 0.000 0.290 457 V C 0.105 175.665 176.094 -0.891 0.000 1.037 457 V CA -0.213 61.461 62.300 -1.043 0.000 0.908 457 V CB 1.634 32.598 31.823 -1.431 0.000 0.985 457 V HN 0.845 nan 8.190 nan 0.000 0.454 458 T N 2.192 116.380 114.554 -0.610 0.000 2.671 458 T HA 0.724 5.074 4.350 0.000 0.000 0.300 458 T C -0.778 173.744 174.700 -0.296 0.000 1.238 458 T CA 0.184 62.080 62.100 -0.339 0.000 1.020 458 T CB 1.711 70.418 68.868 -0.268 0.000 1.503 458 T HN 1.039 nan 8.240 nan 0.000 0.497 459 A N 0.645 123.333 122.820 -0.219 0.000 2.340 459 A HA 0.702 5.023 4.320 0.000 0.000 0.268 459 A C 1.620 179.053 177.584 -0.251 0.000 1.100 459 A CA 0.337 52.246 52.037 -0.213 0.000 0.803 459 A CB 0.054 18.926 19.000 -0.214 0.000 1.043 459 A HN 1.243 nan 8.150 nan 0.000 0.488 460 A N 1.172 123.893 122.820 -0.164 0.000 1.917 460 A HA -0.221 4.099 4.320 0.000 0.000 0.219 460 A C 1.826 179.360 177.584 -0.084 0.000 1.182 460 A CA 2.032 53.995 52.037 -0.123 0.000 0.633 460 A CB -1.099 17.857 19.000 -0.073 0.000 0.819 460 A HN 1.121 nan 8.150 nan 0.000 0.448 461 H N -1.294 117.740 119.070 -0.060 0.000 2.546 461 H HA 0.065 4.621 4.556 0.000 0.000 0.277 461 H C 1.684 176.992 175.328 -0.033 0.000 1.004 461 H CA 1.307 57.330 56.048 -0.041 0.000 1.231 461 H CB -0.652 29.092 29.762 -0.030 0.000 1.382 461 H HN 0.246 nan 8.280 nan 0.000 0.580 462 V N 1.010 120.674 119.914 -0.416 0.000 2.453 462 V HA -0.170 3.950 4.120 0.000 0.000 0.247 462 V C 2.815 178.832 176.094 -0.128 0.000 1.048 462 V CA 1.135 63.280 62.300 -0.258 0.000 1.049 462 V CB -0.304 31.355 31.823 -0.274 0.000 0.672 462 V HN 0.257 nan 8.190 nan 0.000 0.457 463 V N -0.437 119.399 119.914 -0.130 0.000 2.407 463 V HA 0.150 4.270 4.120 0.000 0.000 0.245 463 V C 1.821 177.885 176.094 -0.050 0.000 1.041 463 V CA 1.480 63.726 62.300 -0.091 0.000 1.040 463 V CB -0.762 30.991 31.823 -0.117 0.000 0.671 463 V HN 0.727 nan 8.190 nan 0.000 0.455 464 G N 0.892 109.670 108.800 -0.037 0.000 2.611 464 G HA2 -0.350 3.610 3.960 0.000 0.000 0.301 464 G HA3 -0.350 3.610 3.960 0.000 0.000 0.301 464 G C 0.332 175.223 174.900 -0.016 0.000 1.233 464 G CA 0.505 45.600 45.100 -0.008 0.000 0.993 464 G HN 0.455 nan 8.290 nan 0.000 0.553 465 N N 2.472 121.169 118.700 -0.005 0.000 2.376 465 N HA 0.150 4.890 4.740 0.000 0.000 0.249 465 N C -0.360 175.152 175.510 0.003 0.000 1.140 465 N CA 0.117 53.165 53.050 -0.004 0.000 0.870 465 N CB -0.067 38.422 38.487 0.003 0.000 1.124 465 N HN 0.493 nan 8.380 nan 0.000 0.505 466 N N -0.429 118.270 118.700 -0.002 0.000 2.546 466 N HA 0.175 4.915 4.740 0.000 0.000 0.238 466 N C 0.894 176.394 175.510 -0.016 0.000 0.984 466 N CA -0.226 52.834 53.050 0.017 0.000 0.935 466 N CB 1.392 39.896 38.487 0.027 0.000 1.122 466 N HN -0.124 nan 8.380 nan 0.000 0.510 467 T N 0.916 115.452 114.554 -0.029 0.000 2.759 467 T HA -0.077 4.273 4.350 0.000 0.000 0.269 467 T C 0.121 174.619 174.700 -0.338 0.000 1.042 467 T CA 1.366 63.363 62.100 -0.171 0.000 1.140 467 T CB -0.191 68.569 68.868 -0.181 0.000 0.864 467 T HN 0.313 nan 8.240 nan 0.000 0.455 468 F N 1.459 121.412 119.950 0.004 0.000 2.427 468 F HA 0.543 5.070 4.527 0.000 0.000 0.346 468 F C 0.123 175.924 175.800 0.002 0.000 1.120 468 F CA -1.437 56.568 58.000 0.007 0.000 1.033 468 F CB 1.269 40.277 39.000 0.013 0.000 1.126 468 F HN -0.150 nan 8.300 nan 0.000 0.462 469 V N 0.254 120.265 119.914 0.161 0.000 3.046 469 V HA 0.640 4.760 4.120 0.000 0.000 0.316 469 V C -0.646 175.510 176.094 0.104 0.000 1.104 469 V CA -1.023 61.332 62.300 0.091 0.000 1.006 469 V CB 1.920 33.755 31.823 0.020 0.000 1.058 469 V HN 0.604 nan 8.190 nan 0.000 0.440 470 N N 1.062 119.807 118.700 0.074 0.000 2.479 470 N HA 0.627 5.367 4.740 0.000 0.000 0.285 470 N C -0.837 174.718 175.510 0.076 0.000 1.075 470 N CA -0.198 52.901 53.050 0.081 0.000 0.967 470 N CB 1.765 40.286 38.487 0.058 0.000 1.137 470 N HN 0.673 nan 8.380 nan 0.000 0.472 471 V N 1.311 121.301 119.914 0.127 0.000 2.487 471 V HA 0.305 4.425 4.120 0.000 0.000 0.298 471 V C -0.213 176.019 176.094 0.230 0.000 1.028 471 V CA -0.875 61.502 62.300 0.128 0.000 0.860 471 V CB 1.920 33.797 31.823 0.089 0.000 0.991 471 V HN 0.717 nan 8.190 nan 0.000 0.427 472 C N 6.285 125.689 119.300 0.173 0.000 2.322 472 C HA 0.774 5.234 4.460 0.000 0.000 0.324 472 C C -1.011 174.147 174.990 0.280 0.000 1.284 472 C CA -0.501 58.633 59.018 0.192 0.000 1.606 472 C CB -0.026 27.743 27.740 0.049 0.000 2.251 472 C HN 0.876 nan 8.230 nan 0.000 0.502 473 Y N 4.332 124.767 120.300 0.224 0.000 2.396 473 Y HA 0.368 4.918 4.550 0.000 0.000 0.332 473 Y C 0.506 176.519 175.900 0.189 0.000 1.034 473 Y CA -0.213 58.021 58.100 0.223 0.000 1.057 473 Y CB 0.899 39.528 38.460 0.282 0.000 1.220 473 Y HN 0.835 nan 8.280 nan 0.000 0.440 474 E N 4.157 124.145 120.200 -0.353 0.000 2.403 474 E HA -0.271 4.079 4.350 0.000 0.000 0.241 474 E C 1.057 177.624 176.600 -0.055 0.000 1.201 474 E CA 1.632 57.889 56.400 -0.238 0.000 0.721 474 E CB -1.326 28.217 29.700 -0.261 0.000 1.245 474 E HN 1.319 nan 8.360 nan 0.000 0.392 475 G N -1.075 107.707 108.800 -0.030 0.000 2.199 475 G HA2 -0.329 3.631 3.960 0.000 0.000 0.254 475 G HA3 -0.329 3.631 3.960 0.000 0.000 0.254 475 G C 0.002 174.899 174.900 -0.005 0.000 0.982 475 G CA 0.316 45.405 45.100 -0.018 0.000 0.632 475 G HN 0.299 nan 8.290 nan 0.000 0.529 476 L N 1.960 123.204 121.223 0.034 0.000 2.295 476 L HA 0.806 5.146 4.340 0.000 0.000 0.285 476 L C 0.395 177.235 176.870 -0.050 0.000 1.035 476 L CA -1.006 53.796 54.840 -0.063 0.000 0.806 476 L CB 1.021 42.986 42.059 -0.157 0.000 1.214 476 L HN 0.132 nan 8.230 nan 0.000 0.426 477 M N 5.374 124.896 119.600 -0.129 0.000 2.180 477 M HA 0.295 4.775 4.480 0.000 0.000 0.358 477 M C -1.242 174.961 176.300 -0.161 0.000 1.233 477 M CA 0.047 55.325 55.300 -0.037 0.000 1.114 477 M CB 0.828 33.414 32.600 -0.022 0.000 1.594 477 M HN 0.499 nan 8.290 nan 0.000 0.467 478 Y N 0.059 120.387 120.300 0.048 0.000 2.485 478 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 478 Y C 0.240 176.170 175.900 0.050 0.000 0.998 478 Y CA -0.911 57.217 58.100 0.047 0.000 1.059 478 Y CB 1.579 40.076 38.460 0.062 0.000 1.234 478 Y HN 0.567 nan 8.280 nan 0.000 0.461 479 E N 1.771 122.093 120.200 0.203 0.000 2.283 479 E HA 0.715 5.065 4.350 0.000 0.000 0.278 479 E C -1.281 175.450 176.600 0.219 0.000 1.027 479 E CA -0.475 56.029 56.400 0.173 0.000 0.843 479 E CB 0.876 30.634 29.700 0.096 0.000 1.062 479 E HN 0.740 nan 8.360 nan 0.000 0.401 480 A N 4.439 127.395 122.820 0.226 0.000 2.539 480 A HA 0.457 4.777 4.320 0.000 0.000 0.296 480 A C -1.264 176.418 177.584 0.163 0.000 1.073 480 A CA -0.808 51.336 52.037 0.178 0.000 0.700 480 A CB 1.637 20.686 19.000 0.082 0.000 1.296 480 A HN 0.591 nan 8.150 nan 0.000 0.405 481 K N 1.683 122.111 120.400 0.047 0.000 2.206 481 K HA 0.561 4.881 4.320 0.000 0.000 0.264 481 K C -0.747 175.748 176.600 -0.175 0.000 0.967 481 K CA -0.521 55.627 56.287 -0.232 0.000 0.844 481 K CB 1.331 33.634 32.500 -0.329 0.000 1.099 481 K HN 0.512 nan 8.250 nan 0.000 0.441 482 V N 5.346 125.128 119.914 -0.220 0.000 2.617 482 V HA -0.050 4.070 4.120 0.000 0.000 0.304 482 V C 1.588 177.629 176.094 -0.088 0.000 1.040 482 V CA 0.558 62.779 62.300 -0.132 0.000 1.149 482 V CB 0.836 32.580 31.823 -0.132 0.000 0.914 482 V HN 0.885 nan 8.190 nan 0.000 0.487 483 R N 3.571 124.070 120.500 -0.002 0.000 2.103 483 R HA 0.104 4.444 4.340 0.000 0.000 0.212 483 R C -0.230 176.159 176.300 0.150 0.000 1.107 483 R CA 0.349 56.481 56.100 0.053 0.000 1.025 483 R CB 0.388 30.733 30.300 0.074 0.000 0.929 483 R HN 0.649 nan 8.270 nan 0.000 0.456 484 Y N 0.241 120.547 120.300 0.009 0.000 2.436 484 Y HA 0.378 4.928 4.550 0.000 0.000 0.327 484 Y C -1.701 174.248 175.900 0.082 0.000 1.138 484 Y CA -1.478 56.637 58.100 0.025 0.000 1.042 484 Y CB 1.846 40.283 38.460 -0.037 0.000 1.302 484 Y HN -0.101 nan 8.280 nan 0.000 0.439 485 M N 8.863 128.243 119.600 -0.366 0.000 2.016 485 M HA 0.330 4.810 4.480 0.000 0.000 0.315 485 M C -2.627 173.307 176.300 -0.609 0.000 0.930 485 M CA -1.654 53.406 55.300 -0.400 0.000 0.899 485 M CB 0.702 33.194 32.600 -0.180 0.000 1.401 485 M HN 0.443 nan 8.290 nan 0.000 0.386 486 P HA 0.162 nan 4.420 nan 0.000 0.286 486 P C 0.574 177.762 177.300 -0.186 0.000 1.293 486 P CA -0.147 62.656 63.100 -0.496 0.000 0.770 486 P CB 1.286 32.803 31.700 -0.304 0.000 1.206 487 E N -0.175 119.983 120.200 -0.069 0.000 2.077 487 E HA -0.134 4.216 4.350 0.000 0.000 0.193 487 E C 0.324 176.903 176.600 -0.035 0.000 0.989 487 E CA 0.975 57.356 56.400 -0.031 0.000 0.800 487 E CB -0.036 29.668 29.700 0.007 0.000 0.746 487 E HN 0.318 nan 8.360 nan 0.000 0.452 488 K N 1.441 121.824 120.400 -0.028 0.000 2.414 488 K HA -0.035 4.285 4.320 0.000 0.000 0.272 488 K C -0.388 176.175 176.600 -0.062 0.000 0.993 488 K CA -0.062 56.210 56.287 -0.026 0.000 0.964 488 K CB 0.420 32.920 32.500 -0.000 0.000 0.925 488 K HN 0.046 nan 8.250 nan 0.000 0.487 489 D N 2.999 123.371 120.400 -0.046 0.000 2.941 489 D HA 0.095 4.735 4.640 0.000 0.000 0.236 489 D C -0.221 176.023 176.300 -0.093 0.000 1.147 489 D CA 0.617 54.587 54.000 -0.051 0.000 0.975 489 D CB -0.463 40.333 40.800 -0.006 0.000 1.162 489 D HN 0.267 nan 8.370 nan 0.000 0.444 490 I N 0.082 120.551 120.570 -0.169 0.000 2.689 490 I HA 0.549 4.719 4.170 0.000 0.000 0.299 490 I C -0.341 175.528 176.117 -0.413 0.000 1.059 490 I CA -1.103 60.013 61.300 -0.308 0.000 1.055 490 I CB 2.190 39.973 38.000 -0.362 0.000 1.243 490 I HN -0.085 nan 8.210 nan 0.000 0.425 491 A N 4.777 127.275 122.820 -0.536 0.000 2.355 491 A HA 0.837 5.157 4.320 0.000 0.000 0.317 491 A C -1.448 175.721 177.584 -0.691 0.000 1.094 491 A CA -0.317 51.440 52.037 -0.467 0.000 0.764 491 A CB 0.744 19.566 19.000 -0.296 0.000 1.230 491 A HN 0.484 nan 8.150 nan 0.000 0.448 492 F N 1.747 121.543 119.950 -0.258 0.000 2.426 492 F HA 0.580 5.107 4.527 0.000 0.000 0.348 492 F C 0.016 175.717 175.800 -0.165 0.000 1.124 492 F CA -0.294 57.560 58.000 -0.243 0.000 1.008 492 F CB 1.680 40.551 39.000 -0.215 0.000 1.139 492 F HN 0.324 nan 8.300 nan 0.000 0.452 493 I N 2.449 122.998 120.570 -0.035 0.000 2.404 493 I HA 0.266 4.436 4.170 0.000 0.000 0.293 493 I C -0.055 176.059 176.117 -0.005 0.000 0.992 493 I CA -0.640 60.630 61.300 -0.049 0.000 1.149 493 I CB 1.925 39.857 38.000 -0.114 0.000 1.315 493 I HN 0.490 nan 8.210 nan 0.000 0.446 494 T N 4.752 119.313 114.554 0.013 0.000 2.817 494 T HA -0.037 4.313 4.350 0.000 0.000 0.295 494 T C 0.031 174.751 174.700 0.033 0.000 0.958 494 T CA -0.084 62.038 62.100 0.038 0.000 1.157 494 T CB 0.118 69.010 68.868 0.040 0.000 0.898 494 T HN 0.626 nan 8.240 nan 0.000 0.536 495 C N 7.473 126.805 119.300 0.053 0.000 2.648 495 C HA 0.231 4.691 4.460 0.000 0.000 0.415 495 C C -1.858 173.152 174.990 0.034 0.000 1.366 495 C CA -1.746 57.306 59.018 0.057 0.000 1.756 495 C CB -0.686 27.129 27.740 0.124 0.000 2.549 495 C HN 0.639 nan 8.230 nan 0.000 0.597 496 P HA 0.126 nan 4.420 nan 0.000 0.265 496 P C 0.762 178.071 177.300 0.014 0.000 1.187 496 P CA 0.707 63.817 63.100 0.016 0.000 0.766 496 P CB 0.434 32.125 31.700 -0.015 0.000 0.820 497 G N 2.551 111.391 108.800 0.067 0.000 2.448 497 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 497 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 497 G C 0.777 175.751 174.900 0.123 0.000 1.127 497 G CA 0.599 45.757 45.100 0.096 0.000 0.766 497 G HN 0.599 nan 8.290 nan 0.000 0.552 498 D N -0.572 119.858 120.400 0.050 0.000 2.339 498 D HA 0.078 4.718 4.640 0.000 0.000 0.217 498 D C 0.773 176.854 176.300 -0.363 0.000 1.050 498 D CA -0.448 53.503 54.000 -0.081 0.000 0.856 498 D CB -0.050 40.795 40.800 0.074 0.000 0.922 498 D HN 0.182 nan 8.370 nan 0.000 0.518 499 L N 2.071 123.093 121.223 -0.336 0.000 2.261 499 L HA 0.264 4.604 4.340 0.000 0.000 0.289 499 L C -1.133 175.535 176.870 -0.337 0.000 1.059 499 L CA -0.768 53.750 54.840 -0.538 0.000 0.816 499 L CB 0.049 41.587 42.059 -0.867 0.000 1.191 499 L HN -0.008 nan 8.230 nan 0.000 0.431 500 H N 5.906 124.861 119.070 -0.192 0.000 2.683 500 H HA 0.387 4.943 4.556 0.000 0.000 0.270 500 H C -2.062 173.088 175.328 -0.295 0.000 1.201 500 H CA -1.986 53.945 56.048 -0.195 0.000 1.277 500 H CB 0.345 30.070 29.762 -0.062 0.000 1.400 500 H HN 0.550 nan 8.280 nan 0.000 0.504 501 P HA -0.016 nan 4.420 nan 0.000 0.275 501 P C 1.077 178.243 177.300 -0.223 0.000 1.228 501 P CA -0.409 62.236 63.100 -0.759 0.000 0.786 501 P CB 1.516 32.247 31.700 -1.615 0.000 0.927 502 T N -1.376 113.186 114.554 0.014 0.000 3.085 502 T HA 0.335 4.685 4.350 0.000 0.000 0.263 502 T C 0.682 175.410 174.700 0.046 0.000 1.127 502 T CA 0.430 62.570 62.100 0.067 0.000 1.103 502 T CB -0.127 68.822 68.868 0.135 0.000 0.921 502 T HN 0.672 nan 8.240 nan 0.000 0.510 503 A N 0.385 123.224 122.820 0.032 0.000 2.594 503 A HA 0.798 5.118 4.320 0.000 0.000 0.295 503 A C -0.926 176.711 177.584 0.089 0.000 1.071 503 A CA -1.299 50.781 52.037 0.071 0.000 0.685 503 A CB 1.501 20.575 19.000 0.123 0.000 1.285 503 A HN 0.343 nan 8.150 nan 0.000 0.405 504 R N 0.178 120.749 120.500 0.117 0.000 2.837 504 R HA 0.723 5.063 4.340 0.000 0.000 0.271 504 R C -1.377 175.034 176.300 0.186 0.000 0.993 504 R CA -0.789 55.428 56.100 0.195 0.000 0.931 504 R CB 1.978 32.372 30.300 0.156 0.000 1.206 504 R HN 0.600 nan 8.270 nan 0.000 0.474 505 L N 1.755 123.129 121.223 0.251 0.000 2.317 505 L HA 0.512 4.852 4.340 0.000 0.000 0.281 505 L C -0.111 176.871 176.870 0.186 0.000 1.024 505 L CA -0.732 54.224 54.840 0.194 0.000 0.810 505 L CB 1.486 43.654 42.059 0.181 0.000 1.240 505 L HN 0.368 nan 8.230 nan 0.000 0.427 506 K N 2.159 122.625 120.400 0.110 0.000 2.123 506 K HA 0.573 4.893 4.320 0.000 0.000 0.248 506 K C -0.912 175.742 176.600 0.091 0.000 0.969 506 K CA -0.933 55.404 56.287 0.084 0.000 0.882 506 K CB 1.840 34.356 32.500 0.027 0.000 1.080 506 K HN 0.228 nan 8.250 nan 0.000 0.441 507 L N 0.664 121.939 121.223 0.088 0.000 2.439 507 L HA 0.176 4.516 4.340 0.000 0.000 0.261 507 L C 0.495 177.391 176.870 0.044 0.000 1.153 507 L CA 0.345 55.242 54.840 0.095 0.000 0.808 507 L CB 1.492 43.630 42.059 0.132 0.000 1.126 507 L HN 0.528 nan 8.230 nan 0.000 0.460 508 S N 0.580 116.299 115.700 0.032 0.000 2.545 508 S HA 0.216 4.686 4.470 0.000 0.000 0.275 508 S C 0.961 175.560 174.600 -0.002 0.000 1.299 508 S CA -0.423 57.776 58.200 -0.002 0.000 1.048 508 S CB 0.529 63.702 63.200 -0.046 0.000 0.938 508 S HN 0.612 nan 8.310 nan 0.000 0.496 509 K N 3.144 123.536 120.400 -0.012 0.000 2.067 509 K HA 0.103 4.423 4.320 0.000 0.000 0.203 509 K C -0.032 176.561 176.600 -0.012 0.000 1.048 509 K CA 0.596 56.877 56.287 -0.010 0.000 0.954 509 K CB -0.074 32.415 32.500 -0.019 0.000 0.737 509 K HN 0.520 nan 8.250 nan 0.000 0.444 510 N N 2.336 121.021 118.700 -0.024 0.000 2.851 510 N HA 0.231 4.971 4.740 0.000 0.000 0.248 510 N C -2.791 172.677 175.510 -0.070 0.000 1.221 510 N CA -1.072 51.961 53.050 -0.028 0.000 0.847 510 N CB 1.251 39.730 38.487 -0.014 0.000 1.150 510 N HN 0.001 nan 8.380 nan 0.000 0.507 511 P HA 0.088 nan 4.420 nan 0.000 0.276 511 P C -0.449 176.609 177.300 -0.403 0.000 1.264 511 P CA -0.036 62.849 63.100 -0.360 0.000 0.769 511 P CB 0.620 31.972 31.700 -0.581 0.000 0.840 512 D N 2.271 122.482 120.400 -0.315 0.000 2.396 512 D HA 0.095 4.735 4.640 0.000 0.000 0.225 512 D C -0.221 175.929 176.300 -0.249 0.000 1.121 512 D CA -0.431 53.445 54.000 -0.206 0.000 0.853 512 D CB 0.269 41.008 40.800 -0.101 0.000 1.043 512 D HN 0.256 nan 8.370 nan 0.000 0.500 513 Y N 1.477 121.768 120.300 -0.017 0.000 2.490 513 Y HA 0.000 4.550 4.550 0.000 0.000 0.281 513 Y C 2.458 178.344 175.900 -0.023 0.000 1.174 513 Y CA 0.309 58.396 58.100 -0.023 0.000 1.295 513 Y CB -0.052 38.393 38.460 -0.024 0.000 1.062 513 Y HN 0.429 nan 8.280 nan 0.000 0.522 514 S N -0.663 115.091 115.700 0.091 0.000 2.402 514 S HA -0.085 4.385 4.470 0.000 0.000 0.229 514 S C 0.897 175.537 174.600 0.067 0.000 1.021 514 S CA 0.485 58.728 58.200 0.071 0.000 0.974 514 S CB -0.915 62.318 63.200 0.054 0.000 0.800 514 S HN 0.360 nan 8.310 nan 0.000 0.484 515 C N 0.122 119.444 119.300 0.036 0.000 3.090 515 C HA 0.954 5.414 4.460 0.000 0.000 0.305 515 C C -0.551 174.438 174.990 -0.002 0.000 1.292 515 C CA -0.618 58.414 59.018 0.024 0.000 1.482 515 C CB 1.142 28.952 27.740 0.116 0.000 1.897 515 C HN 0.739 nan 8.230 nan 0.000 0.469 516 V N -1.171 118.758 119.914 0.026 0.000 3.130 516 V HA 0.914 5.034 4.120 0.000 0.000 0.310 516 V C -0.581 175.540 176.094 0.044 0.000 1.158 516 V CA -0.295 61.989 62.300 -0.027 0.000 1.029 516 V CB 1.589 33.309 31.823 -0.171 0.000 1.057 516 V HN 1.030 nan 8.190 nan 0.000 0.436 517 T N 1.994 116.557 114.554 0.014 0.000 2.792 517 T HA 0.685 5.036 4.350 0.000 0.000 0.280 517 T C -0.566 174.062 174.700 -0.120 0.000 0.990 517 T CA -0.376 61.713 62.100 -0.019 0.000 0.960 517 T CB 1.409 70.313 68.868 0.061 0.000 0.939 517 T HN 0.792 nan 8.240 nan 0.000 0.439 518 V N 5.030 124.858 119.914 -0.142 0.000 2.417 518 V HA 0.538 4.658 4.120 0.000 0.000 0.291 518 V C -0.185 175.840 176.094 -0.115 0.000 1.024 518 V CA -0.731 61.475 62.300 -0.156 0.000 0.861 518 V CB 1.323 33.049 31.823 -0.162 0.000 0.985 518 V HN 0.860 nan 8.190 nan 0.000 0.436 519 M N 4.451 123.978 119.600 -0.122 0.000 2.253 519 M HA 0.837 5.317 4.480 0.000 0.000 0.314 519 M C -0.388 175.838 176.300 -0.123 0.000 1.019 519 M CA -0.356 54.871 55.300 -0.121 0.000 0.932 519 M CB 2.158 34.691 32.600 -0.112 0.000 1.606 519 M HN 0.731 nan 8.290 nan 0.000 0.430 520 A N 2.239 124.971 122.820 -0.146 0.000 2.539 520 A HA 0.787 5.107 4.320 0.000 0.000 0.296 520 A C -2.105 175.380 177.584 -0.166 0.000 1.073 520 A CA -0.585 51.386 52.037 -0.109 0.000 0.700 520 A CB 1.264 20.210 19.000 -0.090 0.000 1.296 520 A HN 0.700 nan 8.150 nan 0.000 0.405 521 Y N 0.758 121.065 120.300 0.012 0.000 2.383 521 Y HA 0.461 5.011 4.550 0.000 0.000 0.344 521 Y C 0.029 175.932 175.900 0.006 0.000 0.986 521 Y CA -0.119 57.991 58.100 0.017 0.000 1.175 521 Y CB 1.654 40.132 38.460 0.031 0.000 1.152 521 Y HN 0.339 nan 8.280 nan 0.000 0.511 522 V N 5.920 125.928 119.914 0.157 0.000 2.326 522 V HA 0.261 4.382 4.120 0.000 0.000 0.281 522 V C 0.083 176.237 176.094 0.099 0.000 1.015 522 V CA -1.047 61.308 62.300 0.092 0.000 0.823 522 V CB 0.445 32.295 31.823 0.046 0.000 1.009 522 V HN 1.005 nan 8.190 nan 0.000 0.436 523 N N 4.016 122.764 118.700 0.081 0.000 1.188 523 N HA -0.264 4.476 4.740 0.000 0.000 0.128 523 N C 1.283 176.839 175.510 0.076 0.000 0.759 523 N CA 1.910 54.997 53.050 0.062 0.000 0.905 523 N CB -0.442 38.073 38.487 0.046 0.000 1.156 523 N HN 0.848 nan 8.380 nan 0.000 0.553 524 E N 1.939 122.179 120.200 0.067 0.000 2.489 524 E HA 0.075 4.425 4.350 0.000 0.000 0.193 524 E C -0.596 176.091 176.600 0.145 0.000 1.057 524 E CA 0.704 57.145 56.400 0.068 0.000 0.866 524 E CB -0.105 29.617 29.700 0.037 0.000 0.916 524 E HN 0.432 nan 8.360 nan 0.000 0.500 525 D N 1.453 121.957 120.400 0.173 0.000 2.248 525 D HA 0.252 4.892 4.640 0.000 0.000 0.246 525 D C -0.241 176.158 176.300 0.165 0.000 1.027 525 D CA -0.846 53.249 54.000 0.159 0.000 0.853 525 D CB 2.270 43.118 40.800 0.079 0.000 1.243 525 D HN -0.006 nan 8.370 nan 0.000 0.462 526 L N 1.918 123.169 121.223 0.047 0.000 2.410 526 L HA 0.209 4.549 4.340 0.000 0.000 0.273 526 L C -1.018 175.790 176.870 -0.102 0.000 1.152 526 L CA 0.144 54.864 54.840 -0.200 0.000 0.855 526 L CB 0.747 42.671 42.059 -0.226 0.000 1.129 526 L HN 0.112 nan 8.230 nan 0.000 0.463 527 V N 6.019 125.859 119.914 -0.124 0.000 2.482 527 V HA 0.488 4.608 4.120 0.000 0.000 0.295 527 V C -0.564 175.476 176.094 -0.090 0.000 1.026 527 V CA -0.639 61.617 62.300 -0.072 0.000 0.856 527 V CB 1.716 33.518 31.823 -0.035 0.000 1.001 527 V HN 0.549 nan 8.190 nan 0.000 0.424 528 V N 4.283 124.152 119.914 -0.074 0.000 2.487 528 V HA 0.843 4.963 4.120 0.000 0.000 0.298 528 V C -0.088 175.968 176.094 -0.062 0.000 1.028 528 V CA -0.240 62.015 62.300 -0.075 0.000 0.860 528 V CB 2.090 33.868 31.823 -0.074 0.000 0.991 528 V HN 1.036 nan 8.190 nan 0.000 0.427 529 S N 2.026 117.685 115.700 -0.067 0.000 2.556 529 S HA 0.777 5.247 4.470 0.000 0.000 0.271 529 S C -0.454 174.079 174.600 -0.111 0.000 1.135 529 S CA -0.559 57.598 58.200 -0.072 0.000 0.858 529 S CB 2.108 65.287 63.200 -0.035 0.000 1.114 529 S HN 0.889 nan 8.310 nan 0.000 0.468 530 T N -0.892 113.562 114.554 -0.167 0.000 2.927 530 T HA 0.905 5.255 4.350 0.000 0.000 0.281 530 T C -0.002 174.540 174.700 -0.263 0.000 0.998 530 T CA -0.438 61.485 62.100 -0.295 0.000 1.019 530 T CB 1.168 69.710 68.868 -0.544 0.000 1.061 530 T HN 1.939 nan 8.240 nan 0.000 0.518 531 A N 0.346 122.948 122.820 -0.364 0.000 2.599 531 A HA 0.779 5.099 4.320 0.000 0.000 0.294 531 A C -0.288 177.105 177.584 -0.319 0.000 1.055 531 A CA -0.708 51.169 52.037 -0.267 0.000 0.683 531 A CB 0.573 19.565 19.000 -0.012 0.000 1.278 531 A HN 1.557 nan 8.150 nan 0.000 0.412 532 A N 0.314 123.028 122.820 -0.176 0.000 2.445 532 A HA 0.704 5.024 4.320 0.000 0.000 0.242 532 A C 0.547 178.169 177.584 0.063 0.000 1.075 532 A CA 0.640 52.671 52.037 -0.009 0.000 0.777 532 A CB 0.050 19.106 19.000 0.094 0.000 1.013 532 A HN 2.545 nan 8.150 nan 0.000 0.493 533 A N 2.042 124.912 122.820 0.082 0.000 2.479 533 A HA 0.855 5.175 4.320 0.000 0.000 0.296 533 A C -0.511 177.113 177.584 0.066 0.000 1.121 533 A CA -0.600 51.517 52.037 0.132 0.000 0.743 533 A CB 1.237 20.334 19.000 0.163 0.000 1.323 533 A HN 0.831 nan 8.150 nan 0.000 0.415 534 M N 1.141 120.749 119.600 0.014 0.000 2.446 534 M HA 0.415 4.895 4.480 0.000 0.000 0.294 534 M C -1.362 174.664 176.300 -0.456 0.000 1.158 534 M CA -0.729 54.434 55.300 -0.227 0.000 0.899 534 M CB 2.335 34.763 32.600 -0.287 0.000 1.687 534 M HN 0.418 nan 8.290 nan 0.000 0.455 535 V N 2.551 122.130 119.914 -0.558 0.000 2.439 535 V HA 0.355 4.476 4.120 0.000 0.000 0.282 535 V C -1.379 174.298 176.094 -0.695 0.000 1.039 535 V CA -0.432 61.553 62.300 -0.525 0.000 0.913 535 V CB 0.725 32.287 31.823 -0.434 0.000 0.983 535 V HN 0.678 nan 8.190 nan 0.000 0.460 536 Y N 3.493 123.748 120.300 -0.076 0.000 2.681 536 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 536 Y C 0.980 176.843 175.900 -0.061 0.000 1.029 536 Y CA 0.146 58.213 58.100 -0.056 0.000 1.279 536 Y CB 1.267 39.701 38.460 -0.044 0.000 1.096 536 Y HN 0.971 nan 8.280 nan 0.000 0.580 537 G N 1.939 110.753 108.800 0.024 0.000 2.557 537 G HA2 -0.380 3.581 3.960 0.000 0.000 0.292 537 G HA3 -0.380 3.581 3.960 0.000 0.000 0.292 537 G C 0.886 175.763 174.900 -0.039 0.000 1.162 537 G CA 0.538 45.638 45.100 -0.000 0.000 0.964 537 G HN 0.488 nan 8.290 nan 0.000 0.541 538 N N 1.895 120.588 118.700 -0.012 0.000 2.270 538 N HA 0.210 4.950 4.740 0.000 0.000 0.198 538 N C 0.036 175.540 175.510 -0.010 0.000 1.117 538 N CA 0.978 54.018 53.050 -0.018 0.000 0.845 538 N CB 0.350 38.841 38.487 0.007 0.000 0.980 538 N HN 0.498 nan 8.380 nan 0.000 0.486 539 T N 1.011 115.569 114.554 0.007 0.000 2.797 539 T HA 0.384 4.734 4.350 0.000 0.000 0.279 539 T C -0.568 174.166 174.700 0.056 0.000 0.991 539 T CA -0.449 61.680 62.100 0.048 0.000 0.979 539 T CB 2.055 70.970 68.868 0.078 0.000 0.943 539 T HN -0.118 nan 8.240 nan 0.000 0.444 540 L N 3.135 124.414 121.223 0.093 0.000 2.296 540 L HA 0.640 4.980 4.340 0.000 0.000 0.286 540 L C -0.324 176.687 176.870 0.235 0.000 1.023 540 L CA 0.024 54.955 54.840 0.151 0.000 0.812 540 L CB 1.510 43.694 42.059 0.208 0.000 1.223 540 L HN 0.585 nan 8.230 nan 0.000 0.421 541 S N 4.188 120.020 115.700 0.220 0.000 2.501 541 S HA 0.858 5.328 4.470 0.000 0.000 0.301 541 S C -1.529 173.164 174.600 0.155 0.000 1.096 541 S CA -0.338 57.902 58.200 0.066 0.000 1.063 541 S CB 1.323 64.665 63.200 0.237 0.000 1.042 541 S HN 0.507 nan 8.310 nan 0.000 0.494 542 Y N -1.360 118.997 120.300 0.095 0.000 2.604 542 Y HA 0.723 5.273 4.550 0.000 0.000 0.331 542 Y C -0.539 175.408 175.900 0.079 0.000 1.158 542 Y CA -1.674 56.469 58.100 0.072 0.000 1.056 542 Y CB 0.223 38.717 38.460 0.057 0.000 1.330 542 Y HN 0.673 nan 8.280 nan 0.000 0.457 543 A N 1.884 124.823 122.820 0.199 0.000 2.462 543 A HA 0.600 4.920 4.320 0.000 0.000 0.243 543 A C -0.004 177.719 177.584 0.233 0.000 1.076 543 A CA 0.190 52.321 52.037 0.157 0.000 0.773 543 A CB -0.148 18.917 19.000 0.108 0.000 1.010 543 A HN 1.533 nan 8.150 nan 0.000 0.493 544 V N 0.507 120.554 119.914 0.222 0.000 2.960 544 V HA 0.633 4.753 4.120 0.000 0.000 0.315 544 V C 0.634 176.883 176.094 0.257 0.000 1.087 544 V CA -1.000 61.442 62.300 0.236 0.000 0.982 544 V CB 1.813 33.772 31.823 0.226 0.000 1.039 544 V HN 0.863 nan 8.190 nan 0.000 0.437 545 R N 0.204 120.817 120.500 0.187 0.000 2.280 545 R HA 0.268 4.608 4.340 0.000 0.000 0.195 545 R C 0.587 177.055 176.300 0.281 0.000 0.935 545 R CA 0.681 56.885 56.100 0.172 0.000 1.033 545 R CB 0.448 30.791 30.300 0.071 0.000 0.964 545 R HN 0.857 nan 8.270 nan 0.000 0.489 546 T N -0.853 113.840 114.554 0.233 0.000 2.903 546 T HA 0.233 4.583 4.350 0.000 0.000 0.299 546 T C 0.309 174.991 174.700 -0.031 0.000 1.093 546 T CA -0.504 61.690 62.100 0.157 0.000 1.002 546 T CB 2.141 71.054 68.868 0.076 0.000 1.127 546 T HN 0.001 nan 8.240 nan 0.000 0.488 547 Q N 1.007 120.688 119.800 -0.198 0.000 2.398 547 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 547 Q C 0.214 176.155 176.000 -0.097 0.000 0.932 547 Q CA 0.162 55.810 55.803 -0.258 0.000 0.916 547 Q CB 0.291 28.804 28.738 -0.374 0.000 1.024 547 Q HN 0.642 nan 8.270 nan 0.000 0.504 548 D N 0.758 121.130 120.400 -0.047 0.000 2.312 548 D HA 0.011 4.651 4.640 0.000 0.000 0.244 548 D C 0.438 176.742 176.300 0.007 0.000 1.328 548 D CA 0.414 54.408 54.000 -0.010 0.000 0.965 548 D CB 0.267 41.072 40.800 0.008 0.000 1.140 548 D HN 0.126 nan 8.370 nan 0.000 0.523 549 G N 0.300 109.114 108.800 0.024 0.000 2.404 549 G HA2 0.194 4.154 3.960 0.000 0.000 0.289 549 G HA3 0.194 4.154 3.960 0.000 0.000 0.289 549 G C 0.560 175.473 174.900 0.022 0.000 1.074 549 G CA -0.117 45.011 45.100 0.045 0.000 1.210 549 G HN 0.285 nan 8.290 nan 0.000 0.434 550 M N 1.835 121.427 119.600 -0.012 0.000 2.346 550 M HA 0.109 4.589 4.480 0.000 0.000 0.280 550 M C 0.912 177.195 176.300 -0.028 0.000 1.075 550 M CA -0.153 55.057 55.300 -0.151 0.000 0.989 550 M CB 0.530 32.813 32.600 -0.527 0.000 1.447 550 M HN 0.335 nan 8.290 nan 0.000 0.511 551 S N 1.140 116.935 115.700 0.158 0.000 2.563 551 S HA 0.226 4.696 4.470 0.000 0.000 0.294 551 S C 1.253 175.897 174.600 0.074 0.000 1.279 551 S CA 1.068 59.395 58.200 0.212 0.000 1.069 551 S CB 0.371 63.657 63.200 0.143 0.000 0.828 551 S HN 0.785 nan 8.310 nan 0.000 0.497 552 G N 1.753 110.611 108.800 0.097 0.000 2.241 552 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 552 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 552 G C 0.265 175.274 174.900 0.181 0.000 0.998 552 G CA -0.095 45.046 45.100 0.067 0.000 0.621 552 G HN 1.330 nan 8.290 nan 0.000 0.519 553 A N 2.219 125.129 122.820 0.149 0.000 2.546 553 A HA 0.531 4.851 4.320 0.000 0.000 0.243 553 A C -1.172 176.438 177.584 0.043 0.000 1.063 553 A CA 0.174 52.263 52.037 0.088 0.000 0.757 553 A CB 0.053 19.040 19.000 -0.022 0.000 0.991 553 A HN 0.353 nan 8.150 nan 0.000 0.503 554 P HA 0.216 nan 4.420 nan 0.000 0.276 554 P C -0.721 176.418 177.300 -0.268 0.000 1.230 554 P CA 0.025 62.821 63.100 -0.507 0.000 0.776 554 P CB 0.921 31.994 31.700 -1.045 0.000 0.888 555 V N 4.536 124.325 119.914 -0.208 0.000 2.328 555 V HA 0.198 4.318 4.120 0.000 0.000 0.278 555 V C 0.561 176.551 176.094 -0.172 0.000 1.021 555 V CA -0.227 61.947 62.300 -0.211 0.000 0.838 555 V CB 0.769 32.452 31.823 -0.233 0.000 0.999 555 V HN 0.683 nan 8.190 nan 0.000 0.447 556 C N 4.080 123.283 119.300 -0.162 0.000 2.399 556 C HA 0.610 5.070 4.460 0.000 0.000 0.348 556 C C 0.507 175.434 174.990 -0.104 0.000 1.183 556 C CA -0.778 58.171 59.018 -0.114 0.000 2.023 556 C CB 1.391 29.077 27.740 -0.089 0.000 2.361 556 C HN 0.990 nan 8.230 nan 0.000 0.521 557 D N 0.618 120.956 120.400 -0.103 0.000 2.414 557 D HA 0.105 4.746 4.640 0.000 0.000 0.259 557 D C 0.929 177.074 176.300 -0.258 0.000 1.269 557 D CA -0.589 53.312 54.000 -0.164 0.000 1.028 557 D CB 0.311 41.024 40.800 -0.144 0.000 1.093 557 D HN 0.705 nan 8.370 nan 0.000 0.545 558 K N -1.362 118.732 120.400 -0.511 0.000 2.442 558 K HA -0.143 4.177 4.320 0.000 0.000 0.198 558 K C 0.460 176.761 176.600 -0.498 0.000 1.042 558 K CA 0.955 56.700 56.287 -0.903 0.000 0.958 558 K CB -0.394 31.455 32.500 -1.085 0.000 0.766 558 K HN 0.352 nan 8.250 nan 0.000 0.474 559 Y N -0.697 119.573 120.300 -0.049 0.000 2.555 559 Y HA 0.298 4.848 4.550 0.000 0.000 0.259 559 Y C 1.245 177.234 175.900 0.149 0.000 1.179 559 Y CA -0.395 57.775 58.100 0.116 0.000 1.230 559 Y CB 0.004 38.518 38.460 0.090 0.000 1.146 559 Y HN 0.462 nan 8.280 nan 0.000 0.526 560 C N 0.349 119.748 119.300 0.164 0.000 4.552 560 C HA -0.199 4.261 4.460 0.000 0.000 0.268 560 C C 0.629 175.662 174.990 0.072 0.000 1.288 560 C CA -0.089 59.002 59.018 0.123 0.000 1.776 560 C CB -2.324 nan 27.740 nan 0.000 1.415 560 C HN 0.241 nan 8.230 nan 0.000 0.729 561 R N 0.578 121.113 120.500 0.058 0.000 2.349 561 R HA 0.618 4.958 4.340 0.000 0.000 0.299 561 R C 0.113 176.407 176.300 -0.010 0.000 1.027 561 R CA -0.334 55.784 56.100 0.029 0.000 0.958 561 R CB 1.086 31.407 30.300 0.034 0.000 1.047 561 R HN 0.760 nan 8.270 nan 0.000 0.468 562 V N 4.859 124.768 119.914 -0.009 0.000 2.529 562 V HA 0.011 4.131 4.120 0.000 0.000 0.292 562 V C 1.685 177.792 176.094 0.023 0.000 1.028 562 V CA 0.228 62.499 62.300 -0.047 0.000 1.074 562 V CB 0.232 32.024 31.823 -0.051 0.000 0.958 562 V HN 0.670 nan 8.190 nan 0.000 0.481 563 L N 3.383 124.613 121.223 0.011 0.000 2.425 563 L HA 0.583 4.923 4.340 0.000 0.000 0.215 563 L C 0.882 177.851 176.870 0.166 0.000 1.065 563 L CA 0.908 55.806 54.840 0.097 0.000 0.842 563 L CB 0.176 42.290 42.059 0.092 0.000 1.033 563 L HN 0.806 nan 8.230 nan 0.000 0.474 564 A N -0.701 122.178 122.820 0.097 0.000 2.586 564 A HA 0.665 4.985 4.320 0.000 0.000 0.290 564 A C -1.612 176.026 177.584 0.090 0.000 1.086 564 A CA -0.400 51.707 52.037 0.117 0.000 0.665 564 A CB 1.456 20.538 19.000 0.137 0.000 1.279 564 A HN -0.241 nan 8.150 nan 0.000 0.423 565 V N 1.505 121.496 119.914 0.127 0.000 2.378 565 V HA 0.342 4.462 4.120 0.000 0.000 0.288 565 V C 0.017 176.217 176.094 0.177 0.000 1.016 565 V CA -0.382 62.014 62.300 0.160 0.000 0.840 565 V CB 1.146 33.053 31.823 0.140 0.000 0.994 565 V HN 0.992 nan 8.190 nan 0.000 0.431 566 H N 4.429 123.574 119.070 0.126 0.000 2.964 566 H HA 0.098 4.654 4.556 0.000 0.000 0.328 566 H C 0.831 176.245 175.328 0.143 0.000 1.030 566 H CA 0.692 56.846 56.048 0.177 0.000 1.445 566 H CB 0.891 30.764 29.762 0.185 0.000 1.449 566 H HN 0.624 nan 8.280 nan 0.000 0.581 567 Q N 2.890 122.554 119.800 -0.226 0.000 2.581 567 Q HA 0.148 4.488 4.340 0.000 0.000 0.222 567 Q C 0.356 176.334 176.000 -0.036 0.000 0.904 567 Q CA 0.768 56.562 55.803 -0.015 0.000 0.923 567 Q CB 0.806 29.522 28.738 -0.037 0.000 1.117 567 Q HN 0.672 nan 8.270 nan 0.000 0.618 568 T N 0.678 115.040 114.554 -0.320 0.000 2.739 568 T HA 0.479 4.829 4.350 0.000 0.000 0.303 568 T C -1.947 172.660 174.700 -0.156 0.000 1.389 568 T CA -0.642 61.371 62.100 -0.145 0.000 1.001 568 T CB 1.269 70.055 68.868 -0.136 0.000 1.436 568 T HN 0.367 nan 8.240 nan 0.000 0.500 569 N N -0.558 118.112 118.700 -0.050 0.000 2.329 569 N HA 0.565 5.305 4.740 0.000 0.000 0.282 569 N C -1.327 174.134 175.510 -0.082 0.000 1.198 569 N CA -0.695 52.320 53.050 -0.058 0.000 0.790 569 N CB 1.870 40.365 38.487 0.014 0.000 1.579 569 N HN 0.589 nan 8.380 nan 0.000 0.475 570 T N -1.145 113.353 114.554 -0.092 0.000 2.977 570 T HA 0.667 5.017 4.350 0.000 0.000 0.346 570 T C 0.836 175.486 174.700 -0.083 0.000 1.140 570 T CA 0.013 62.062 62.100 -0.085 0.000 1.040 570 T CB 0.010 68.830 68.868 -0.080 0.000 1.046 570 T HN 1.296 nan 8.240 nan 0.000 0.494 571 G N 3.179 111.905 108.800 -0.122 0.000 2.536 571 G HA2 -0.319 3.641 3.960 0.000 0.000 0.280 571 G HA3 -0.319 3.641 3.960 0.000 0.000 0.280 571 G C -0.028 174.697 174.900 -0.293 0.000 1.152 571 G CA 0.410 45.399 45.100 -0.184 0.000 0.970 571 G HN 0.740 nan 8.290 nan 0.000 0.549 572 Y N 2.508 122.806 120.300 -0.003 0.000 2.625 572 Y HA 0.461 5.011 4.550 0.000 0.000 0.285 572 Y C 1.323 177.221 175.900 -0.004 0.000 1.168 572 Y CA 0.713 58.817 58.100 0.007 0.000 1.250 572 Y CB 0.526 38.993 38.460 0.011 0.000 1.130 572 Y HN 0.336 nan 8.280 nan 0.000 0.526 573 T N 0.542 115.126 114.554 0.049 0.000 2.756 573 T HA 0.513 4.863 4.350 0.000 0.000 0.290 573 T C 0.618 175.242 174.700 -0.128 0.000 0.985 573 T CA -0.640 61.441 62.100 -0.031 0.000 0.955 573 T CB 1.037 69.877 68.868 -0.046 0.000 0.930 573 T HN 0.423 nan 8.240 nan 0.000 0.451 574 G N 1.362 110.001 108.800 -0.267 0.000 2.451 574 G HA2 0.641 4.601 3.960 0.000 0.000 0.303 574 G HA3 0.641 4.601 3.960 0.000 0.000 0.303 574 G C -0.216 174.191 174.900 -0.821 0.000 1.166 574 G CA -0.783 44.062 45.100 -0.426 0.000 0.884 574 G HN 0.886 nan 8.290 nan 0.000 0.514 575 G N -1.071 107.359 108.800 -0.617 0.000 2.662 575 G HA2 0.792 4.752 3.960 0.000 0.000 0.302 575 G HA3 0.792 4.752 3.960 0.000 0.000 0.302 575 G C -0.823 173.925 174.900 -0.253 0.000 1.389 575 G CA 0.117 44.980 45.100 -0.396 0.000 0.998 575 G HN 1.163 nan 8.290 nan 0.000 0.502 576 A N 1.130 123.969 122.820 0.032 0.000 2.454 576 A HA 0.819 5.139 4.320 0.000 0.000 0.302 576 A C -0.830 176.805 177.584 0.084 0.000 1.079 576 A CA -0.595 51.510 52.037 0.113 0.000 0.731 576 A CB 1.964 21.148 19.000 0.307 0.000 1.299 576 A HN 1.086 nan 8.150 nan 0.000 0.413 577 V N 2.388 122.341 119.914 0.065 0.000 2.383 577 V HA 0.234 4.354 4.120 0.000 0.000 0.275 577 V C 0.080 176.221 176.094 0.079 0.000 1.036 577 V CA -0.195 62.136 62.300 0.053 0.000 0.889 577 V CB 0.829 32.670 31.823 0.029 0.000 0.985 577 V HN 0.700 nan 8.190 nan 0.000 0.459 578 I N 5.423 126.037 120.570 0.073 0.000 2.710 578 I HA 0.072 4.242 4.170 0.000 0.000 0.286 578 I C 0.160 176.356 176.117 0.131 0.000 1.181 578 I CA 1.013 62.379 61.300 0.110 0.000 1.430 578 I CB 0.289 38.326 38.000 0.061 0.000 1.367 578 I HN 0.527 nan 8.210 nan 0.000 0.577 579 I N 6.054 126.730 120.570 0.178 0.000 2.493 579 I HA 0.434 4.605 4.170 0.000 0.000 0.298 579 I C -1.060 175.204 176.117 0.245 0.000 0.998 579 I CA -0.435 60.991 61.300 0.210 0.000 1.137 579 I CB 1.483 39.626 38.000 0.238 0.000 1.310 579 I HN 0.801 nan 8.210 nan 0.000 0.445 580 D N 5.568 126.128 120.400 0.266 0.000 2.552 580 D HA 0.489 5.129 4.640 0.000 0.000 0.239 580 D C -2.513 173.983 176.300 0.326 0.000 1.139 580 D CA -1.629 52.523 54.000 0.254 0.000 0.914 580 D CB 1.693 42.604 40.800 0.184 0.000 1.461 580 D HN 0.114 nan 8.370 nan 0.000 0.462 581 P HA -0.118 nan 4.420 nan 0.000 0.221 581 P C 1.192 178.633 177.300 0.235 0.000 1.145 581 P CA 1.660 64.870 63.100 0.183 0.000 0.795 581 P CB -0.096 31.627 31.700 0.039 0.000 0.775 582 T N -5.029 109.648 114.554 0.206 0.000 3.085 582 T HA -0.042 4.308 4.350 0.000 0.000 0.263 582 T C 1.309 176.140 174.700 0.217 0.000 1.127 582 T CA 0.672 62.879 62.100 0.178 0.000 1.103 582 T CB -0.664 68.281 68.868 0.128 0.000 0.921 582 T HN -0.008 nan 8.240 nan 0.000 0.510 583 D N 0.380 120.947 120.400 0.279 0.000 2.277 583 D HA 0.089 4.729 4.640 0.000 0.000 0.208 583 D C 1.229 177.599 176.300 0.116 0.000 0.962 583 D CA 0.436 54.595 54.000 0.264 0.000 0.865 583 D CB -0.298 40.683 40.800 0.301 0.000 0.939 583 D HN 0.421 nan 8.370 nan 0.000 0.510 584 F N 0.231 120.035 119.950 -0.243 0.000 2.293 584 F HA -0.026 4.502 4.527 0.000 0.000 0.300 584 F C 0.706 175.914 175.800 -0.986 0.000 1.086 584 F CA 1.000 58.427 58.000 -0.954 0.000 1.375 584 F CB 0.057 38.674 39.000 -0.638 0.000 1.045 584 F HN -0.040 nan 8.300 nan 0.000 0.516 585 H N -2.161 116.844 119.070 -0.107 0.000 2.930 585 H HA 0.320 4.876 4.556 0.000 0.000 0.371 585 H C -2.075 173.043 175.328 -0.349 0.000 1.169 585 H CA -1.955 53.863 56.048 -0.383 0.000 1.157 585 H CB 1.341 30.968 29.762 -0.226 0.000 1.789 585 H HN -0.301 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 63.001 63.100 -0.164 0.000 0.800 586 P CB 0.000 31.565 31.700 -0.224 0.000 0.726