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 3foe_1_C DATA FIRST_RESID 417 DATA SEQUENCE TPAQSKNPAK NELYLVEGDS AGGSAKQGRD RKFXXILPLR XXVINTAKAK DATA SEQUENCE MADILKNEEI NTMIYTIGAG VGXXXXXXXX XXXKIIIMTD ADTDGAHIQT DATA SEQUENCE LLLTFFYRYM RPLVEAGHVY IALPPLYKMS KGKGKKEXXA YAWTDGELEE DATA SEQUENCE LXXXXXKGAT LQRYKGLGEM XXDQLWETTM NPETRTLIRV TIEDLARAER DATA SEQUENCE RVNVLMGDKV EPRRKWIEDN 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 417 T HA 0.000 nan 4.350 nan 0.000 0.228 417 T C 0.000 174.700 174.700 -0.000 0.000 1.109 417 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 417 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 418 P HA 0.605 nan 4.420 nan 0.000 0.285 418 P C -0.535 176.765 177.300 0.001 0.000 1.282 418 P CA -0.020 63.080 63.100 0.001 0.000 0.778 418 P CB 0.275 31.976 31.700 0.001 0.000 1.222 419 A N -1.402 121.419 122.820 0.001 0.000 3.106 419 A HA 0.562 4.882 4.320 -0.000 0.000 0.306 419 A C 0.520 178.105 177.584 0.001 0.000 1.192 419 A CA 0.744 52.781 52.037 0.001 0.000 0.994 419 A CB -1.199 17.802 19.000 0.002 0.000 1.107 419 A HN 0.780 nan 8.150 nan 0.000 0.585 420 Q N -1.359 118.441 119.800 0.001 0.000 0.666 420 Q HA 0.304 4.644 4.340 -0.000 0.000 0.322 420 Q C 0.616 176.616 176.000 0.001 0.000 1.073 420 Q CA 1.891 57.694 55.803 0.001 0.000 0.400 420 Q CB -1.996 26.743 28.738 0.001 0.000 5.347 420 Q HN 2.725 nan 8.270 nan 0.000 0.362 421 S N -2.759 112.941 115.700 0.001 0.000 2.806 421 S HA 1.150 5.620 4.470 -0.000 0.000 0.294 421 S C 0.536 175.137 174.600 0.001 0.000 1.239 421 S CA 1.249 59.450 58.200 0.002 0.000 1.052 421 S CB -0.985 62.216 63.200 0.001 0.000 1.332 421 S HN 2.602 nan 8.310 nan 0.000 0.516 422 K N -1.695 118.706 120.400 0.001 0.000 2.482 422 K HA 0.821 5.141 4.320 -0.000 0.000 0.303 422 K C 0.188 176.788 176.600 0.001 0.000 2.010 422 K CA 1.208 57.496 56.287 0.001 0.000 1.065 422 K CB -1.216 31.285 32.500 0.001 0.000 3.203 422 K HN 2.294 nan 8.250 nan 0.000 0.903 423 N N 1.879 120.580 118.700 0.002 0.000 2.362 423 N HA 0.578 5.318 4.740 -0.000 0.000 0.298 423 N C -2.455 173.056 175.510 0.002 0.000 1.048 423 N CA -1.126 51.925 53.050 0.002 0.000 0.858 423 N CB 1.384 39.872 38.487 0.001 0.000 1.218 423 N HN 0.312 nan 8.380 nan 0.000 0.488 424 P HA 0.160 nan 4.420 nan 0.000 0.269 424 P C 1.059 178.360 177.300 0.002 0.000 1.376 424 P CA 0.528 63.629 63.100 0.002 0.000 0.775 424 P CB 0.003 31.704 31.700 0.002 0.000 1.345 425 A N 0.947 123.768 122.820 0.002 0.000 1.832 425 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 425 A C 2.087 179.673 177.584 0.003 0.000 1.200 425 A CA 2.141 54.180 52.037 0.002 0.000 0.610 425 A CB -1.026 17.975 19.000 0.002 0.000 0.842 425 A HN 0.255 nan 8.150 nan 0.000 0.444 426 K N -1.068 119.334 120.400 0.003 0.000 2.440 426 K HA 0.508 4.828 4.320 -0.000 0.000 0.206 426 K C 0.903 177.505 176.600 0.004 0.000 1.025 426 K CA 1.656 57.945 56.287 0.004 0.000 1.135 426 K CB -1.834 30.668 32.500 0.004 0.000 0.856 426 K HN 1.728 nan 8.250 nan 0.000 0.502 427 N N -0.697 118.005 118.700 0.004 0.000 2.869 427 N HA -0.029 4.710 4.740 -0.000 0.000 0.185 427 N C 1.190 176.703 175.510 0.005 0.000 0.446 427 N CA 3.321 56.374 53.050 0.005 0.000 1.773 427 N CB -1.988 36.502 38.487 0.006 0.000 1.411 427 N HN 2.379 nan 8.380 nan 0.000 0.389 428 E N -2.598 117.605 120.200 0.006 0.000 7.068 428 E HA 0.575 4.925 4.350 -0.000 0.000 0.216 428 E C 0.496 177.099 176.600 0.006 0.000 1.080 428 E CA 1.418 57.822 56.400 0.006 0.000 1.549 428 E CB -2.684 27.019 29.700 0.005 0.000 0.929 428 E HN 2.688 nan 8.360 nan 0.000 0.281 429 L N -0.374 120.853 121.223 0.007 0.000 2.595 429 L HA 0.871 5.211 4.340 -0.000 0.000 0.259 429 L C 0.326 177.200 176.870 0.008 0.000 1.033 429 L CA 0.131 54.975 54.840 0.007 0.000 0.901 429 L CB -0.081 41.982 42.059 0.007 0.000 1.151 429 L HN 2.161 nan 8.230 nan 0.000 0.453 430 Y N 0.791 121.095 120.300 0.007 0.000 2.319 430 Y HA 0.852 5.402 4.550 -0.000 0.000 0.328 430 Y C 0.448 176.352 175.900 0.008 0.000 1.133 430 Y CA -0.520 57.584 58.100 0.007 0.000 1.265 430 Y CB 0.862 39.326 38.460 0.006 0.000 1.218 430 Y HN 2.278 nan 8.280 nan 0.000 0.508 431 L N 2.962 124.190 121.223 0.009 0.000 2.287 431 L HA 0.933 5.273 4.340 -0.000 0.000 0.287 431 L C 0.063 176.938 176.870 0.008 0.000 1.022 431 L CA -0.888 53.957 54.840 0.009 0.000 0.814 431 L CB 0.127 42.193 42.059 0.012 0.000 1.217 431 L HN 1.861 nan 8.230 nan 0.000 0.420 432 V N 1.400 121.318 119.914 0.007 0.000 3.193 432 V HA 0.939 5.059 4.120 -0.000 0.000 0.320 432 V C 0.448 176.546 176.094 0.006 0.000 1.112 432 V CA -0.399 61.904 62.300 0.006 0.000 1.026 432 V CB 1.365 33.191 31.823 0.005 0.000 1.128 432 V HN 1.419 nan 8.190 nan 0.000 0.452 433 E N 1.461 121.664 120.200 0.005 0.000 2.167 433 E HA 0.631 4.981 4.350 -0.000 0.000 0.284 433 E C 0.581 177.184 176.600 0.004 0.000 1.016 433 E CA -0.022 56.380 56.400 0.005 0.000 0.817 433 E CB 0.595 30.297 29.700 0.005 0.000 1.080 433 E HN 2.761 nan 8.360 nan 0.000 0.397 434 G N 0.918 109.720 108.800 0.004 0.000 2.825 434 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 434 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 434 G C 0.774 175.675 174.900 0.002 0.000 1.362 434 G CA 0.559 45.661 45.100 0.003 0.000 0.975 434 G HN 1.436 nan 8.290 nan 0.000 0.594 435 D N 0.312 120.713 120.400 0.002 0.000 2.315 435 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 435 D C 2.820 179.121 176.300 0.002 0.000 0.977 435 D CA 3.120 57.121 54.000 0.002 0.000 0.894 435 D CB -0.403 40.398 40.800 0.001 0.000 0.910 435 D HN 1.739 nan 8.370 nan 0.000 0.490 436 S N 0.021 115.722 115.700 0.002 0.000 2.345 436 S HA 0.309 4.779 4.470 -0.000 0.000 0.219 436 S C 2.589 177.190 174.600 0.002 0.000 1.031 436 S CA 2.147 60.348 58.200 0.002 0.000 0.984 436 S CB -0.549 62.652 63.200 0.002 0.000 0.874 436 S HN 0.950 nan 8.310 nan 0.000 0.451 437 A N 1.199 124.020 122.820 0.002 0.000 1.841 437 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 437 A C 2.573 180.158 177.584 0.003 0.000 1.199 437 A CA 2.120 54.158 52.037 0.002 0.000 0.621 437 A CB -1.545 17.457 19.000 0.003 0.000 0.835 437 A HN 0.862 nan 8.150 nan 0.000 0.445 438 G N -1.143 107.658 108.800 0.003 0.000 2.479 438 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 438 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 438 G C 1.356 176.257 174.900 0.002 0.000 1.115 438 G CA 1.380 46.482 45.100 0.003 0.000 0.757 438 G HN 0.781 nan 8.290 nan 0.000 0.560 439 G N 0.608 109.409 108.800 0.002 0.000 2.395 439 G HA2 0.117 4.077 3.960 -0.000 0.000 0.214 439 G HA3 0.117 4.077 3.960 -0.000 0.000 0.214 439 G C 2.160 177.061 174.900 0.002 0.000 1.177 439 G CA 1.531 46.632 45.100 0.002 0.000 0.794 439 G HN 0.604 nan 8.290 nan 0.000 0.532 440 S N 1.125 116.826 115.700 0.002 0.000 2.399 440 S HA 0.278 4.748 4.470 -0.000 0.000 0.231 440 S C 2.433 177.034 174.600 0.002 0.000 1.022 440 S CA 1.864 60.065 58.200 0.002 0.000 0.983 440 S CB -0.331 62.870 63.200 0.002 0.000 0.803 440 S HN 0.628 nan 8.310 nan 0.000 0.480 441 A N 0.994 123.816 122.820 0.002 0.000 1.872 441 A HA 0.229 4.549 4.320 -0.000 0.000 0.214 441 A C 2.500 180.085 177.584 0.002 0.000 1.187 441 A CA 2.391 54.430 52.037 0.002 0.000 0.614 441 A CB -1.074 17.928 19.000 0.003 0.000 0.826 441 A HN 0.677 nan 8.150 nan 0.000 0.442 442 K N -1.482 118.920 120.400 0.002 0.000 2.057 442 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 442 K C 2.335 178.935 176.600 0.002 0.000 1.049 442 K CA 2.256 58.544 56.287 0.002 0.000 0.931 442 K CB -1.575 30.927 32.500 0.002 0.000 0.714 442 K HN 0.823 nan 8.250 nan 0.000 0.440 443 Q N -0.176 119.625 119.800 0.001 0.000 2.331 443 Q HA 0.227 4.567 4.340 -0.000 0.000 0.203 443 Q C 2.225 178.226 176.000 0.001 0.000 0.944 443 Q CA 1.176 56.980 55.803 0.001 0.000 0.892 443 Q CB -0.317 28.421 28.738 0.001 0.000 0.983 443 Q HN 0.758 nan 8.270 nan 0.000 0.482 444 G N -0.760 108.041 108.800 0.001 0.000 3.337 444 G HA2 0.341 4.301 3.960 -0.000 0.000 0.246 444 G HA3 0.341 4.301 3.960 -0.000 0.000 0.246 444 G C 1.005 175.906 174.900 0.002 0.000 1.131 444 G CA 0.382 45.483 45.100 0.002 0.000 0.773 444 G HN 0.745 nan 8.290 nan 0.000 0.544 445 R N 0.568 121.069 120.500 0.002 0.000 4.750 445 R HA 0.298 4.637 4.340 -0.000 0.000 0.163 445 R C 1.003 177.304 176.300 0.002 0.000 2.099 445 R CA 1.018 57.119 56.100 0.002 0.000 1.621 445 R CB -2.066 28.235 30.300 0.002 0.000 1.341 445 R HN 0.513 nan 8.270 nan 0.000 0.819 446 D N -0.364 120.037 120.400 0.002 0.000 2.389 446 D HA 0.279 4.919 4.640 -0.000 0.000 0.250 446 D C 1.043 177.344 176.300 0.002 0.000 1.136 446 D CA 1.027 55.028 54.000 0.002 0.000 0.945 446 D CB -0.454 40.347 40.800 0.002 0.000 0.890 446 D HN 1.115 nan 8.370 nan 0.000 0.525 447 R N -1.472 119.029 120.500 0.002 0.000 2.880 447 R HA 0.603 4.943 4.340 -0.000 0.000 0.189 447 R C -0.148 176.153 176.300 0.003 0.000 1.460 447 R CA 0.220 56.321 56.100 0.002 0.000 1.164 447 R CB -1.126 29.175 30.300 0.003 0.000 1.533 447 R HN 0.993 nan 8.270 nan 0.000 0.666 448 K N 0.110 120.512 120.400 0.002 0.000 2.646 448 K HA 0.793 5.113 4.320 -0.000 0.000 0.210 448 K C 0.087 176.689 176.600 0.002 0.000 1.020 448 K CA 0.025 56.313 56.287 0.003 0.000 1.040 448 K CB -0.144 32.357 32.500 0.002 0.000 1.253 448 K HN 1.602 nan 8.250 nan 0.000 0.532 453 L N 2.547 123.773 121.223 0.004 0.000 2.661 453 L HA 0.957 5.296 4.340 -0.000 0.000 0.263 453 L C -3.065 173.807 176.870 0.004 0.000 0.956 453 L CA -1.797 53.045 54.840 0.003 0.000 0.918 453 L CB 1.045 43.106 42.059 0.003 0.000 1.280 453 L HN 0.836 nan 8.230 nan 0.000 0.416 454 P HA 0.486 nan 4.420 nan 0.000 0.264 454 P C -0.045 177.257 177.300 0.004 0.000 1.179 454 P CA 0.689 63.791 63.100 0.003 0.000 0.763 454 P CB 0.654 32.355 31.700 0.002 0.000 0.806 455 L N 1.237 122.463 121.223 0.005 0.000 2.376 455 L HA 0.818 5.158 4.340 -0.000 0.000 0.275 455 L C 0.704 177.577 176.870 0.005 0.000 0.987 455 L CA -1.061 53.782 54.840 0.005 0.000 0.828 455 L CB 0.419 42.483 42.059 0.008 0.000 1.249 455 L HN 0.562 nan 8.230 nan 0.000 0.409 460 I N 1.992 122.576 120.570 0.024 0.000 3.004 460 I HA 0.687 4.857 4.170 -0.000 0.000 0.287 460 I C 1.059 177.203 176.117 0.044 0.000 1.144 460 I CA 0.042 61.359 61.300 0.028 0.000 1.353 460 I CB 0.474 38.488 38.000 0.024 0.000 1.417 460 I HN 1.853 nan 8.210 nan 0.000 0.602 461 N N 2.503 121.229 118.700 0.044 0.000 2.843 461 N HA 0.365 5.105 4.740 -0.000 0.000 0.284 461 N C 1.196 176.754 175.510 0.079 0.000 1.274 461 N CA 1.104 54.184 53.050 0.051 0.000 1.045 461 N CB -1.057 37.450 38.487 0.034 0.000 1.370 461 N HN 1.749 nan 8.380 nan 0.000 0.525 462 T N -2.431 112.196 114.554 0.122 0.000 8.522 462 T HA -0.414 3.936 4.350 -0.000 0.000 0.276 462 T C 1.546 176.352 174.700 0.177 0.000 1.619 462 T CA 1.834 64.067 62.100 0.222 0.000 1.664 462 T CB -1.504 67.536 68.868 0.286 0.000 1.951 462 T HN 1.815 nan 8.240 nan 0.000 0.595 463 A N 3.074 125.964 122.820 0.118 0.000 2.898 463 A HA 0.543 4.863 4.320 -0.000 0.000 0.288 463 A C 1.330 178.947 177.584 0.056 0.000 1.771 463 A CA 1.412 53.492 52.037 0.073 0.000 1.383 463 A CB -1.348 17.675 19.000 0.037 0.000 1.028 463 A HN 1.686 nan 8.150 nan 0.000 0.595 464 K N -0.730 119.706 120.400 0.061 0.000 2.504 464 K HA 0.658 4.978 4.320 -0.000 0.000 0.189 464 K C 0.253 176.876 176.600 0.038 0.000 1.803 464 K CA 1.364 57.676 56.287 0.042 0.000 1.040 464 K CB -0.496 32.027 32.500 0.038 0.000 1.587 464 K HN 2.200 nan 8.250 nan 0.000 0.584 465 A N -0.565 122.284 122.820 0.048 0.000 2.594 465 A HA 0.776 5.096 4.320 -0.000 0.000 0.307 465 A C -0.491 177.121 177.584 0.046 0.000 1.203 465 A CA 0.154 52.214 52.037 0.038 0.000 0.644 465 A CB -0.173 18.845 19.000 0.029 0.000 1.349 465 A HN 1.066 nan 8.150 nan 0.000 0.510 466 K N -1.373 119.047 120.400 0.033 0.000 2.326 466 K HA 0.580 4.900 4.320 -0.000 0.000 0.275 466 K C 1.283 177.904 176.600 0.034 0.000 1.018 466 K CA 0.703 57.010 56.287 0.033 0.000 0.962 466 K CB -0.560 31.952 32.500 0.020 0.000 0.953 466 K HN 2.193 nan 8.250 nan 0.000 0.475 467 M N 1.390 121.017 119.600 0.046 0.000 2.195 467 M HA 0.039 4.519 4.480 -0.000 0.000 0.260 467 M C 2.567 178.854 176.300 -0.020 0.000 1.066 467 M CA 3.116 58.432 55.300 0.027 0.000 1.089 467 M CB -1.774 30.859 32.600 0.055 0.000 1.377 467 M HN 1.327 nan 8.290 nan 0.000 0.411 468 A N 0.967 123.783 122.820 -0.007 0.000 1.873 468 A HA 0.053 4.373 4.320 -0.000 0.000 0.215 468 A C 2.157 179.730 177.584 -0.019 0.000 1.186 468 A CA 2.590 54.617 52.037 -0.015 0.000 0.616 468 A CB -1.847 17.150 19.000 -0.006 0.000 0.823 468 A HN 0.888 nan 8.150 nan 0.000 0.442 469 D N -0.492 119.903 120.400 -0.009 0.000 2.133 469 D HA -0.079 4.561 4.640 -0.000 0.000 0.192 469 D C 2.066 178.353 176.300 -0.022 0.000 1.001 469 D CA 3.623 57.618 54.000 -0.008 0.000 0.844 469 D CB -1.208 39.595 40.800 0.004 0.000 0.944 469 D HN 0.974 nan 8.370 nan 0.000 0.447 470 I N 0.262 120.810 120.570 -0.036 0.000 2.252 470 I HA 0.326 4.496 4.170 -0.000 0.000 0.245 470 I C 3.309 179.371 176.117 -0.092 0.000 1.102 470 I CA 2.553 63.812 61.300 -0.069 0.000 1.385 470 I CB -1.564 36.362 38.000 -0.123 0.000 1.064 470 I HN 0.836 nan 8.210 nan 0.000 0.414 471 L N 0.381 121.548 121.223 -0.094 0.000 2.362 471 L HA 0.217 4.557 4.340 -0.000 0.000 0.219 471 L C 2.770 179.608 176.870 -0.053 0.000 1.134 471 L CA 2.417 57.206 54.840 -0.083 0.000 0.807 471 L CB -2.436 39.578 42.059 -0.074 0.000 0.927 471 L HN 0.811 nan 8.230 nan 0.000 0.447 472 K N 0.217 120.593 120.400 -0.040 0.000 2.487 472 K HA 0.301 4.621 4.320 -0.000 0.000 0.192 472 K C 0.899 177.485 176.600 -0.024 0.000 1.027 472 K CA 0.738 57.009 56.287 -0.027 0.000 1.054 472 K CB -1.987 30.502 32.500 -0.019 0.000 0.824 472 K HN 1.092 nan 8.250 nan 0.000 0.510 473 N N 2.050 120.732 118.700 -0.030 0.000 2.420 473 N HA 0.186 4.926 4.740 -0.000 0.000 0.249 473 N C 0.817 176.313 175.510 -0.023 0.000 1.033 473 N CA -0.284 52.752 53.050 -0.023 0.000 0.944 473 N CB 0.266 38.739 38.487 -0.023 0.000 1.113 473 N HN 0.374 nan 8.380 nan 0.000 0.502 474 E N 0.407 120.597 120.200 -0.016 0.000 2.187 474 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 474 E C 0.886 177.478 176.600 -0.014 0.000 1.004 474 E CA 1.226 57.618 56.400 -0.014 0.000 0.813 474 E CB 0.222 29.916 29.700 -0.009 0.000 0.736 474 E HN 0.764 nan 8.360 nan 0.000 0.468 475 E N 0.271 120.464 120.200 -0.011 0.000 2.006 475 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 475 E C 2.550 179.143 176.600 -0.012 0.000 0.993 475 E CA 1.121 57.517 56.400 -0.007 0.000 0.808 475 E CB -0.892 28.807 29.700 -0.002 0.000 0.764 475 E HN 0.360 nan 8.360 nan 0.000 0.449 476 I N 3.369 123.927 120.570 -0.021 0.000 2.091 476 I HA -0.373 3.797 4.170 -0.000 0.000 0.239 476 I C 2.182 178.272 176.117 -0.045 0.000 1.061 476 I CA 2.788 64.065 61.300 -0.038 0.000 1.317 476 I CB -1.934 36.022 38.000 -0.073 0.000 1.031 476 I HN 0.260 nan 8.210 nan 0.000 0.401 477 N N 1.462 120.134 118.700 -0.046 0.000 2.069 477 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 477 N C 1.808 177.301 175.510 -0.028 0.000 1.031 477 N CA 3.726 56.750 53.050 -0.042 0.000 0.852 477 N CB -1.689 36.776 38.487 -0.037 0.000 1.018 477 N HN 0.680 nan 8.380 nan 0.000 0.423 478 T N 0.352 114.895 114.554 -0.019 0.000 2.597 478 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 478 T C 2.461 177.155 174.700 -0.010 0.000 1.053 478 T CA 3.866 65.959 62.100 -0.012 0.000 1.165 478 T CB -0.996 67.868 68.868 -0.008 0.000 0.863 478 T HN 0.433 nan 8.240 nan 0.000 0.427 479 M N 1.043 120.638 119.600 -0.009 0.000 2.202 479 M HA 0.310 4.790 4.480 -0.000 0.000 0.262 479 M C 2.859 179.156 176.300 -0.005 0.000 1.063 479 M CA 2.573 57.871 55.300 -0.003 0.000 1.097 479 M CB -2.040 30.562 32.600 0.004 0.000 1.382 479 M HN 0.904 nan 8.290 nan 0.000 0.413 480 I N -1.166 119.395 120.570 -0.016 0.000 2.500 480 I HA 0.210 4.380 4.170 -0.000 0.000 0.252 480 I C 2.602 178.711 176.117 -0.014 0.000 1.142 480 I CA 2.390 63.678 61.300 -0.019 0.000 1.451 480 I CB -2.412 35.565 38.000 -0.038 0.000 1.093 480 I HN 0.864 nan 8.210 nan 0.000 0.430 481 Y N 0.776 121.068 120.300 -0.014 0.000 2.060 481 Y HA 0.187 4.736 4.550 -0.000 0.000 0.276 481 Y C 2.135 178.031 175.900 -0.006 0.000 1.127 481 Y CA 1.745 59.839 58.100 -0.010 0.000 1.104 481 Y CB -1.436 37.018 38.460 -0.010 0.000 0.983 481 Y HN 0.757 nan 8.280 nan 0.000 0.483 482 T N 1.876 116.428 114.554 -0.004 0.000 2.908 482 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 482 T C 0.198 174.898 174.700 0.001 0.000 1.019 482 T CA 0.480 62.579 62.100 -0.001 0.000 1.152 482 T CB -0.981 67.887 68.868 0.000 0.000 0.966 482 T HN 1.082 nan 8.240 nan 0.000 0.540 483 I N 2.100 122.671 120.570 0.001 0.000 8.555 483 I HA -0.201 3.969 4.170 -0.000 0.000 0.126 483 I C 1.368 177.486 176.117 0.002 0.000 1.837 483 I CA 0.583 61.885 61.300 0.003 0.000 2.075 483 I CB -1.699 36.304 38.000 0.005 0.000 3.814 483 I HN 0.930 nan 8.210 nan 0.000 0.181 484 G N 4.835 113.635 108.800 0.001 0.000 2.679 484 G HA2 0.144 4.104 3.960 -0.000 0.000 0.214 484 G HA3 0.144 4.104 3.960 -0.000 0.000 0.214 484 G C 1.314 176.215 174.900 0.001 0.000 1.315 484 G CA 2.522 47.622 45.100 -0.001 0.000 0.836 484 G HN 1.891 nan 8.290 nan 0.000 0.580 485 A N -1.238 121.583 122.820 0.003 0.000 1.287 485 A HA 0.077 4.397 4.320 -0.000 0.000 0.240 485 A C 2.498 180.085 177.584 0.005 0.000 0.778 485 A CA 3.054 55.094 52.037 0.005 0.000 1.094 485 A CB -1.695 17.310 19.000 0.009 0.000 1.471 485 A HN 2.694 nan 8.150 nan 0.000 0.723 486 G N -3.584 105.219 108.800 0.004 0.000 2.855 486 G HA2 0.284 4.244 3.960 -0.000 0.000 0.352 486 G HA3 0.284 4.244 3.960 -0.000 0.000 0.352 486 G C 1.207 176.117 174.900 0.015 0.000 1.415 486 G CA 1.744 46.846 45.100 0.003 0.000 0.871 486 G HN 2.236 nan 8.290 nan 0.000 0.543 487 V N 0.337 120.262 119.914 0.019 0.000 3.383 487 V HA 0.476 4.596 4.120 -0.000 0.000 0.272 487 V C 1.811 177.926 176.094 0.034 0.000 1.181 487 V CA 2.880 65.209 62.300 0.048 0.000 1.171 487 V CB -0.780 31.080 31.823 0.062 0.000 0.800 487 V HN 1.959 nan 8.190 nan 0.000 0.515 501 I N 2.797 123.374 120.570 0.012 0.000 2.204 501 I HA 0.659 4.829 4.170 -0.000 0.000 0.291 501 I C 0.606 176.731 176.117 0.015 0.000 1.153 501 I CA -0.906 60.402 61.300 0.013 0.000 1.546 501 I CB -1.440 36.570 38.000 0.016 0.000 1.490 501 I HN 0.741 nan 8.210 nan 0.000 0.697 502 I N 1.561 122.138 120.570 0.012 0.000 2.662 502 I HA 0.716 4.885 4.170 -0.000 0.000 0.291 502 I C 0.028 176.153 176.117 0.012 0.000 1.046 502 I CA -0.560 60.748 61.300 0.012 0.000 1.361 502 I CB 1.377 39.383 38.000 0.010 0.000 1.429 502 I HN 0.550 nan 8.210 nan 0.000 0.558 503 I N 5.093 125.671 120.570 0.013 0.000 2.439 503 I HA 0.609 4.779 4.170 -0.000 0.000 0.283 503 I C -0.176 175.947 176.117 0.010 0.000 1.023 503 I CA -0.690 60.617 61.300 0.012 0.000 1.100 503 I CB 1.349 39.359 38.000 0.015 0.000 1.238 503 I HN 0.849 nan 8.210 nan 0.000 0.445 504 M N 5.975 125.580 119.600 0.008 0.000 2.108 504 M HA 0.751 5.231 4.480 -0.000 0.000 0.354 504 M C 0.371 176.674 176.300 0.006 0.000 1.229 504 M CA 0.457 55.761 55.300 0.007 0.000 1.081 504 M CB -0.469 32.134 32.600 0.006 0.000 1.606 504 M HN 0.913 nan 8.290 nan 0.000 0.467 505 T N 0.653 115.211 114.554 0.006 0.000 2.983 505 T HA 0.809 5.159 4.350 -0.000 0.000 0.225 505 T C 0.889 175.591 174.700 0.004 0.000 0.929 505 T CA 1.905 64.008 62.100 0.005 0.000 1.413 505 T CB -0.280 68.591 68.868 0.004 0.000 2.852 505 T HN 1.108 nan 8.240 nan 0.000 0.430 506 D N -2.510 117.891 120.400 0.003 0.000 2.467 506 D HA 0.647 5.286 4.640 -0.000 0.000 0.111 506 D C 1.089 177.390 176.300 0.002 0.000 1.441 506 D CA 1.705 55.707 54.000 0.002 0.000 1.444 506 D CB -0.379 40.422 40.800 0.002 0.000 2.206 506 D HN 1.522 nan 8.370 nan 0.000 0.202 507 A N -0.784 122.036 122.820 0.001 0.000 2.510 507 A HA 0.224 4.544 4.320 -0.000 0.000 0.189 507 A C -0.795 176.789 177.584 0.000 0.000 2.148 507 A CA 0.839 52.876 52.037 0.001 0.000 1.512 507 A CB -0.783 18.218 19.000 0.000 0.000 1.217 507 A HN 0.361 nan 8.150 nan 0.000 0.371 508 D N 2.180 122.580 120.400 0.001 0.000 5.247 508 D HA 0.083 4.723 4.640 -0.000 0.000 0.184 508 D C 1.654 177.954 176.300 0.000 0.000 1.197 508 D CA 1.519 55.520 54.000 0.001 0.000 0.747 508 D CB -0.142 40.659 40.800 0.001 0.000 1.304 508 D HN 0.756 nan 8.370 nan 0.000 0.732 509 T N 1.139 115.693 114.554 -0.000 0.000 2.718 509 T HA -0.327 4.023 4.350 -0.000 0.000 0.266 509 T C 1.730 176.429 174.700 -0.000 0.000 1.033 509 T CA 2.854 64.954 62.100 -0.001 0.000 1.151 509 T CB -0.700 68.167 68.868 -0.001 0.000 0.853 509 T HN 0.551 nan 8.240 nan 0.000 0.466 510 D N 0.464 120.864 120.400 0.000 0.000 2.182 510 D HA 0.162 4.801 4.640 -0.000 0.000 0.201 510 D C 2.514 178.815 176.300 0.002 0.000 0.986 510 D CA 1.544 55.544 54.000 0.001 0.000 0.847 510 D CB -1.169 39.632 40.800 0.001 0.000 0.942 510 D HN 0.645 nan 8.370 nan 0.000 0.467 511 G N -0.331 108.470 108.800 0.001 0.000 2.471 511 G HA2 0.196 4.156 3.960 -0.000 0.000 0.219 511 G HA3 0.196 4.156 3.960 -0.000 0.000 0.219 511 G C 1.832 176.733 174.900 0.002 0.000 1.125 511 G CA 1.582 46.683 45.100 0.002 0.000 0.775 511 G HN 0.798 nan 8.290 nan 0.000 0.548 512 A N 0.337 123.157 122.820 0.001 0.000 1.823 512 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 512 A C 2.005 179.589 177.584 0.001 0.000 1.227 512 A CA 2.044 54.081 52.037 -0.000 0.000 0.616 512 A CB -1.580 17.418 19.000 -0.003 0.000 0.874 512 A HN 0.448 nan 8.150 nan 0.000 0.455 513 H N -1.783 117.287 119.070 0.000 0.000 2.509 513 H HA -0.267 4.289 4.556 -0.000 0.000 0.290 513 H C 1.922 177.253 175.328 0.005 0.000 1.125 513 H CA 2.536 58.584 56.048 0.001 0.000 1.156 513 H CB -1.011 28.753 29.762 0.002 0.000 1.341 513 H HN 0.716 nan 8.280 nan 0.000 0.522 514 I N -0.998 119.575 120.570 0.005 0.000 3.427 514 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 514 I C 2.459 178.582 176.117 0.010 0.000 1.249 514 I CA 1.509 62.814 61.300 0.008 0.000 1.421 514 I CB -1.816 36.189 38.000 0.007 0.000 1.086 514 I HN 0.743 nan 8.210 nan 0.000 0.448 515 Q N -0.119 119.685 119.800 0.007 0.000 2.083 515 Q HA -0.181 4.159 4.340 -0.000 0.000 0.198 515 Q C 2.267 178.271 176.000 0.007 0.000 0.969 515 Q CA 2.004 57.812 55.803 0.007 0.000 0.838 515 Q CB -1.674 27.066 28.738 0.003 0.000 0.900 515 Q HN 0.718 nan 8.270 nan 0.000 0.436 516 T N 0.783 115.338 114.554 0.002 0.000 2.622 516 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 516 T C 2.350 177.053 174.700 0.005 0.000 1.047 516 T CA 2.957 65.055 62.100 -0.003 0.000 1.159 516 T CB -0.982 67.882 68.868 -0.007 0.000 0.863 516 T HN 0.778 nan 8.240 nan 0.000 0.422 517 L N 1.745 122.977 121.223 0.015 0.000 2.027 517 L HA 0.280 4.620 4.340 -0.000 0.000 0.206 517 L C 3.335 180.232 176.870 0.044 0.000 1.074 517 L CA 2.381 57.239 54.840 0.030 0.000 0.745 517 L CB -2.244 39.833 42.059 0.031 0.000 0.898 517 L HN 0.518 nan 8.230 nan 0.000 0.433 518 L N -0.615 120.631 121.223 0.037 0.000 2.010 518 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 518 L C 3.159 180.063 176.870 0.057 0.000 1.077 518 L CA 4.413 59.279 54.840 0.044 0.000 0.773 518 L CB -2.060 40.018 42.059 0.032 0.000 0.892 518 L HN 1.257 nan 8.230 nan 0.000 0.436 519 L N -1.141 120.107 121.223 0.043 0.000 2.083 519 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 519 L C 2.949 179.862 176.870 0.073 0.000 1.083 519 L CA 3.610 58.479 54.840 0.049 0.000 0.752 519 L CB -2.338 39.732 42.059 0.018 0.000 0.899 519 L HN 0.833 nan 8.230 nan 0.000 0.433 520 T N -2.334 112.251 114.554 0.051 0.000 2.867 520 T HA 0.073 4.423 4.350 -0.000 0.000 0.268 520 T C 2.150 176.939 174.700 0.148 0.000 1.057 520 T CA 2.588 64.729 62.100 0.068 0.000 1.136 520 T CB -0.797 68.087 68.868 0.027 0.000 0.874 520 T HN 1.197 nan 8.240 nan 0.000 0.466 521 F N -0.565 119.475 119.950 0.149 0.000 2.710 521 F HA 0.409 4.936 4.527 -0.000 0.000 0.298 521 F C 2.308 178.235 175.800 0.212 0.000 1.137 521 F CA 0.267 58.398 58.000 0.219 0.000 1.444 521 F CB -0.914 38.178 39.000 0.153 0.000 1.111 521 F HN 0.372 nan 8.300 nan 0.000 0.580 522 F N -2.446 117.599 119.950 0.158 0.000 2.727 522 F HA 0.150 4.676 4.527 -0.000 0.000 0.302 522 F C 1.688 177.576 175.800 0.146 0.000 1.097 522 F CA -0.247 57.832 58.000 0.133 0.000 1.330 522 F CB -1.008 38.050 39.000 0.097 0.000 1.084 522 F HN 0.538 nan 8.300 nan 0.000 0.578 523 Y N 0.754 121.060 120.300 0.010 0.000 2.382 523 Y HA 0.177 4.727 4.550 0.000 0.000 0.263 523 Y C 2.493 178.325 175.900 -0.113 0.000 1.103 523 Y CA 0.736 58.814 58.100 -0.037 0.000 1.223 523 Y CB -0.564 37.870 38.460 -0.043 0.000 1.124 523 Y HN -0.296 nan 8.280 nan 0.000 0.501 524 R N 0.168 120.663 120.500 -0.008 0.000 2.276 524 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 524 R C -0.828 174.959 176.300 -0.855 0.000 1.161 524 R CA 1.163 56.987 56.100 -0.459 0.000 1.007 524 R CB -1.011 28.994 30.300 -0.491 0.000 0.867 524 R HN 0.405 nan 8.270 nan 0.000 0.472 525 Y N -2.407 117.882 120.300 -0.019 0.000 2.524 525 Y HA 0.371 4.921 4.550 -0.000 0.000 0.347 525 Y C 0.951 176.832 175.900 -0.032 0.000 1.005 525 Y CA -0.519 57.563 58.100 -0.031 0.000 1.025 525 Y CB 1.342 39.800 38.460 -0.004 0.000 1.275 525 Y HN -0.060 nan 8.280 nan 0.000 0.460 526 M N 0.725 120.388 119.600 0.104 0.000 2.297 526 M HA -0.273 4.207 4.480 -0.000 0.000 0.200 526 M C 1.080 177.377 176.300 -0.005 0.000 0.414 526 M CA 1.677 57.004 55.300 0.046 0.000 0.449 526 M CB -2.780 29.860 32.600 0.066 0.000 1.436 526 M HN 0.873 nan 8.290 nan 0.000 0.912 527 R N 0.656 121.112 120.500 -0.073 0.000 2.115 527 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 527 R C -0.589 175.677 176.300 -0.056 0.000 1.133 527 R CA 3.075 59.098 56.100 -0.129 0.000 0.935 527 R CB -1.333 28.849 30.300 -0.197 0.000 0.853 527 R HN 0.601 nan 8.270 nan 0.000 0.433 528 P HA -0.129 nan 4.420 nan 0.000 0.215 528 P C 1.773 179.073 177.300 -0.001 0.000 1.153 528 P CA 2.315 65.405 63.100 -0.017 0.000 0.853 528 P CB -0.445 31.247 31.700 -0.013 0.000 0.788 529 L N -0.182 121.045 121.223 0.005 0.000 2.011 529 L HA -0.271 4.069 4.340 -0.000 0.000 0.225 529 L C 2.702 179.585 176.870 0.021 0.000 1.084 529 L CA 3.847 58.696 54.840 0.016 0.000 0.791 529 L CB -2.392 39.682 42.059 0.024 0.000 0.898 529 L HN 0.113 nan 8.230 nan 0.000 0.440 530 V N -1.418 118.514 119.914 0.029 0.000 2.323 530 V HA -0.008 4.112 4.120 -0.000 0.000 0.244 530 V C 2.726 178.838 176.094 0.030 0.000 1.041 530 V CA 3.657 65.980 62.300 0.038 0.000 1.025 530 V CB -1.455 30.407 31.823 0.065 0.000 0.656 530 V HN 0.858 nan 8.190 nan 0.000 0.451 531 E N 0.632 120.846 120.200 0.023 0.000 2.114 531 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 531 E C 2.424 179.032 176.600 0.013 0.000 1.008 531 E CA 3.142 59.552 56.400 0.016 0.000 0.810 531 E CB -1.238 28.460 29.700 -0.002 0.000 0.739 531 E HN 1.417 nan 8.360 nan 0.000 0.456 532 A N -0.756 122.069 122.820 0.009 0.000 1.869 532 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 532 A C 2.755 180.346 177.584 0.012 0.000 1.203 532 A CA 3.021 55.064 52.037 0.009 0.000 0.638 532 A CB -0.841 18.163 19.000 0.008 0.000 0.831 532 A HN 1.905 nan 8.150 nan 0.000 0.450 533 G N -4.649 104.160 108.800 0.016 0.000 2.144 533 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 533 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 533 G C 0.783 175.691 174.900 0.015 0.000 0.988 533 G CA 1.435 46.545 45.100 0.017 0.000 0.659 533 G HN 1.701 nan 8.290 nan 0.000 0.522 534 H N -1.414 117.664 119.070 0.013 0.000 2.423 534 H HA 0.637 5.193 4.556 -0.000 0.000 0.297 534 H C 1.955 177.291 175.328 0.013 0.000 1.075 534 H CA 2.406 58.461 56.048 0.012 0.000 1.342 534 H CB -0.000 29.768 29.762 0.010 0.000 1.395 534 H HN 1.836 nan 8.280 nan 0.000 0.530 535 V N -1.004 118.921 119.914 0.017 0.000 2.328 535 V HA 0.699 4.819 4.120 -0.000 0.000 0.278 535 V C -0.299 175.808 176.094 0.022 0.000 1.021 535 V CA -0.263 62.048 62.300 0.019 0.000 0.838 535 V CB -0.602 31.235 31.823 0.022 0.000 0.999 535 V HN 1.152 nan 8.190 nan 0.000 0.447 536 Y N 2.611 122.922 120.300 0.018 0.000 2.876 536 Y HA 0.900 5.450 4.550 -0.000 0.000 0.317 536 Y C -0.095 175.814 175.900 0.015 0.000 1.369 536 Y CA -0.709 57.401 58.100 0.018 0.000 1.101 536 Y CB 1.248 39.717 38.460 0.015 0.000 1.346 536 Y HN 1.906 nan 8.280 nan 0.000 0.505 537 I N 0.241 120.818 120.570 0.013 0.000 2.474 537 I HA 0.910 5.080 4.170 -0.000 0.000 0.294 537 I C 0.249 176.371 176.117 0.008 0.000 1.005 537 I CA -1.383 59.923 61.300 0.011 0.000 1.113 537 I CB 0.546 38.552 38.000 0.010 0.000 1.289 537 I HN 2.120 nan 8.210 nan 0.000 0.436 538 A N 3.390 126.215 122.820 0.007 0.000 2.286 538 A HA 0.977 5.297 4.320 -0.000 0.000 0.286 538 A C 0.061 177.647 177.584 0.004 0.000 1.097 538 A CA 0.243 52.284 52.037 0.006 0.000 0.821 538 A CB 0.758 19.762 19.000 0.006 0.000 1.076 538 A HN 2.714 nan 8.150 nan 0.000 0.490 539 L N 1.758 122.983 121.223 0.004 0.000 2.337 539 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 539 L C -2.286 174.586 176.870 0.002 0.000 1.018 539 L CA -1.855 52.987 54.840 0.003 0.000 0.876 539 L CB -0.175 41.885 42.059 0.002 0.000 1.236 539 L HN 0.728 nan 8.230 nan 0.000 0.436 540 P HA 0.497 nan 4.420 nan 0.000 0.272 540 P C -2.426 174.875 177.300 0.002 0.000 1.254 540 P CA -0.804 62.297 63.100 0.002 0.000 0.795 540 P CB -0.160 31.541 31.700 0.002 0.000 1.022 541 P HA 0.407 nan 4.420 nan 0.000 0.281 541 P C -0.108 177.192 177.300 0.001 0.000 1.281 541 P CA -0.341 62.760 63.100 0.001 0.000 0.811 541 P CB 0.328 32.029 31.700 0.001 0.000 1.154 542 L N -1.356 119.868 121.223 0.001 0.000 2.960 542 L HA 0.712 5.052 4.340 -0.000 0.000 0.214 542 L C 1.134 178.004 176.870 0.000 0.000 1.481 542 L CA 0.040 54.880 54.840 0.001 0.000 2.561 542 L CB -1.065 40.994 42.059 0.000 0.000 2.413 542 L HN 0.453 nan 8.230 nan 0.000 0.875 543 Y N -0.003 120.297 120.300 0.000 0.000 2.336 543 Y HA 0.687 5.237 4.550 -0.000 0.000 0.331 543 Y C 0.366 176.266 175.900 0.000 0.000 1.211 543 Y CA -0.005 58.095 58.100 0.000 0.000 1.346 543 Y CB -0.794 37.666 38.460 0.000 0.000 1.271 543 Y HN 1.389 nan 8.280 nan 0.000 0.538 544 K N 0.763 121.163 120.400 0.000 0.000 2.498 544 K HA 0.949 5.269 4.320 -0.000 0.000 0.254 544 K C -0.685 175.915 176.600 0.000 0.000 0.933 544 K CA -0.245 56.043 56.287 0.000 0.000 0.806 544 K CB 0.749 33.250 32.500 0.001 0.000 1.301 544 K HN 2.501 nan 8.250 nan 0.000 0.432 545 M N 0.525 120.125 119.600 0.000 0.000 2.404 545 M HA 0.930 5.410 4.480 -0.000 0.000 0.338 545 M C 0.384 176.684 176.300 0.000 0.000 1.150 545 M CA -0.205 55.096 55.300 0.000 0.000 1.016 545 M CB 0.428 33.028 32.600 0.000 0.000 1.672 545 M HN 2.178 nan 8.290 nan 0.000 0.448 546 S N 0.949 116.649 115.700 0.000 0.000 2.562 546 S HA 0.938 5.408 4.470 -0.000 0.000 0.274 546 S C -0.384 174.216 174.600 0.000 0.000 1.160 546 S CA 0.068 58.268 58.200 0.000 0.000 0.933 546 S CB 0.618 63.819 63.200 0.000 0.000 1.100 546 S HN 2.025 nan 8.310 nan 0.000 0.468 547 K N -0.082 120.319 120.400 0.000 0.000 2.283 547 K HA 1.036 5.356 4.320 -0.000 0.000 0.257 547 K C 0.596 177.196 176.600 0.000 0.000 1.066 547 K CA -0.316 55.971 56.287 0.000 0.000 0.891 547 K CB 0.368 32.868 32.500 0.000 0.000 1.438 547 K HN 2.589 nan 8.250 nan 0.000 0.464 548 G N -0.232 108.568 108.800 0.000 0.000 2.883 548 G HA2 0.392 4.352 3.960 -0.000 0.000 0.219 548 G HA3 0.392 4.352 3.960 -0.000 0.000 0.219 548 G C 0.119 175.019 174.900 0.000 0.000 0.908 548 G CA 0.647 45.748 45.100 0.000 0.000 0.978 548 G HN 1.781 nan 8.290 nan 0.000 0.365 549 K N 1.202 121.602 120.400 0.000 0.000 2.307 549 K HA 0.707 5.027 4.320 -0.000 0.000 0.285 549 K C 1.984 178.584 176.600 0.000 0.000 1.073 549 K CA 1.054 57.341 56.287 0.000 0.000 0.996 549 K CB 0.297 32.797 32.500 0.000 0.000 0.994 549 K HN 2.578 nan 8.250 nan 0.000 0.452 550 G N -0.306 108.494 108.800 0.000 0.000 2.175 550 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.244 550 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.244 550 G C 0.878 175.779 174.900 0.000 0.000 0.982 550 G CA 1.049 46.150 45.100 0.000 0.000 0.641 550 G HN 1.632 nan 8.290 nan 0.000 0.527 551 K N -0.872 119.528 120.400 0.000 0.000 2.455 551 K HA 0.870 5.190 4.320 -0.000 0.000 0.206 551 K C 1.616 178.216 176.600 0.000 0.000 1.027 551 K CA 1.521 57.808 56.287 0.000 0.000 1.113 551 K CB -0.686 31.814 32.500 0.000 0.000 0.850 551 K HN 2.257 nan 8.250 nan 0.000 0.503 552 K N -1.278 119.122 120.400 0.000 0.000 1.699 552 K HA 0.069 4.389 4.320 -0.000 0.000 0.127 552 K C 1.358 177.958 176.600 0.000 0.000 1.157 552 K CA 3.183 59.471 56.287 0.000 0.000 0.341 552 K CB -2.626 29.874 32.500 0.000 0.000 0.645 552 K HN 2.479 nan 8.250 nan 0.000 0.848 557 Y N -2.587 117.713 120.300 0.001 0.000 2.702 557 Y HA 0.833 5.383 4.550 -0.000 0.000 0.336 557 Y C 0.266 176.166 175.900 0.001 0.000 1.203 557 Y CA -0.022 58.078 58.100 0.001 0.000 1.072 557 Y CB 0.704 39.164 38.460 0.000 0.000 1.327 557 Y HN 2.285 nan 8.280 nan 0.000 0.456 558 A N -1.130 121.690 122.820 0.001 0.000 2.259 558 A HA 0.504 4.824 4.320 -0.000 0.000 0.213 558 A C 0.474 178.058 177.584 0.000 0.000 1.209 558 A CA 0.902 52.940 52.037 0.001 0.000 0.910 558 A CB -0.220 18.780 19.000 0.001 0.000 0.946 558 A HN 2.413 nan 8.150 nan 0.000 0.497 559 W N -0.451 120.849 121.300 0.000 0.000 2.499 559 W HA 0.612 5.271 4.660 -0.000 0.000 0.320 559 W C 0.408 176.926 176.519 -0.000 0.000 1.010 559 W CA -0.154 57.191 57.345 -0.000 0.000 1.267 559 W CB -0.115 29.345 29.460 -0.000 0.000 1.316 559 W HN 0.452 nan 8.180 nan 0.000 0.431 560 T N -0.673 113.881 114.554 -0.000 0.000 3.509 560 T HA 0.364 4.714 4.350 -0.000 0.000 0.250 560 T C 0.638 175.338 174.700 -0.000 0.000 1.076 560 T CA 2.173 64.273 62.100 -0.000 0.000 0.966 560 T CB -0.811 68.056 68.868 -0.000 0.000 1.046 560 T HN 1.005 nan 8.240 nan 0.000 0.591 561 D N -0.055 120.345 120.400 -0.000 0.000 2.838 561 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 561 D C 2.241 178.541 176.300 -0.001 0.000 1.424 561 D CA 0.550 54.550 54.000 -0.001 0.000 1.214 561 D CB -0.913 39.886 40.800 -0.001 0.000 0.937 561 D HN 0.236 nan 8.370 nan 0.000 0.232 562 G N -0.471 108.328 108.800 -0.001 0.000 2.404 562 G HA2 0.129 4.089 3.960 -0.000 0.000 0.215 562 G HA3 0.129 4.089 3.960 -0.000 0.000 0.215 562 G C 1.715 176.614 174.900 -0.000 0.000 1.174 562 G CA 2.232 47.332 45.100 -0.000 0.000 0.780 562 G HN 0.788 nan 8.290 nan 0.000 0.537 563 E N 0.243 120.443 120.200 -0.000 0.000 2.265 563 E HA 0.188 4.538 4.350 -0.000 0.000 0.196 563 E C 2.611 179.211 176.600 -0.000 0.000 0.996 563 E CA 1.524 57.925 56.400 -0.000 0.000 0.832 563 E CB -0.977 28.723 29.700 0.000 0.000 0.756 563 E HN 0.869 nan 8.360 nan 0.000 0.491 564 L N -0.090 121.133 121.223 -0.000 0.000 2.291 564 L HA 0.395 4.735 4.340 -0.000 0.000 0.214 564 L C 2.623 179.493 176.870 -0.000 0.000 1.120 564 L CA 2.345 57.185 54.840 -0.000 0.000 0.799 564 L CB -1.719 40.340 42.059 -0.000 0.000 0.925 564 L HN 0.692 nan 8.230 nan 0.000 0.446 565 E N 0.187 120.387 120.200 -0.000 0.000 2.285 565 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 565 E C 2.104 178.704 176.600 -0.000 0.000 0.997 565 E CA 1.738 58.138 56.400 -0.000 0.000 0.845 565 E CB -0.933 28.767 29.700 -0.000 0.000 0.782 565 E HN 0.950 nan 8.360 nan 0.000 0.491 566 E N -0.169 120.031 120.200 0.000 0.000 2.150 566 E HA 0.325 4.675 4.350 -0.000 0.000 0.193 566 E C 1.748 178.348 176.600 0.000 0.000 0.985 566 E CA 1.125 57.525 56.400 0.000 0.000 0.814 566 E CB -1.386 28.314 29.700 0.000 0.000 0.752 566 E HN 1.137 nan 8.360 nan 0.000 0.466 574 G N -0.534 108.266 108.800 0.000 0.000 2.812 574 G HA2 0.159 4.119 3.960 -0.000 0.000 0.219 574 G HA3 0.159 4.119 3.960 -0.000 0.000 0.219 574 G C 1.464 176.364 174.900 0.000 0.000 1.275 574 G CA 1.922 47.022 45.100 0.000 0.000 0.769 574 G HN 2.166 nan 8.290 nan 0.000 0.527 575 A N -0.278 122.542 122.820 0.000 0.000 3.054 575 A HA 1.003 5.322 4.320 -0.000 0.000 0.207 575 A C 0.809 178.393 177.584 0.000 0.000 1.942 575 A CA 1.550 53.587 52.037 0.000 0.000 0.878 575 A CB -0.227 18.773 19.000 0.000 0.000 1.860 575 A HN 2.358 nan 8.150 nan 0.000 0.706 576 T N -3.110 111.444 114.554 0.000 0.000 2.982 576 T HA 0.731 5.081 4.350 -0.000 0.000 0.321 576 T C -0.427 174.273 174.700 0.000 0.000 1.229 576 T CA 0.045 62.145 62.100 0.000 0.000 1.044 576 T CB 0.033 68.901 68.868 0.000 0.000 1.184 576 T HN 2.030 nan 8.240 nan 0.000 0.477 577 L N -0.236 120.987 121.223 0.000 0.000 2.492 577 L HA 1.165 5.505 4.340 -0.000 0.000 0.263 577 L C 0.483 177.353 176.870 0.000 0.000 1.062 577 L CA 0.072 54.912 54.840 0.000 0.000 0.817 577 L CB -0.178 41.881 42.059 0.000 0.000 1.441 577 L HN 1.809 nan 8.230 nan 0.000 0.493 578 Q N -1.176 118.624 119.800 0.000 0.000 2.831 578 Q HA 1.004 5.344 4.340 -0.000 0.000 0.322 578 Q C -0.334 175.667 176.000 0.000 0.000 0.923 578 Q CA 0.153 55.956 55.803 0.000 0.000 0.767 578 Q CB 1.106 29.844 28.738 0.000 0.000 1.469 578 Q HN 2.576 nan 8.270 nan 0.000 0.496 579 R N -1.747 118.753 120.500 0.000 0.000 2.604 579 R HA 0.783 5.123 4.340 -0.000 0.000 0.270 579 R C -0.533 175.767 176.300 0.000 0.000 1.052 579 R CA -0.178 55.922 56.100 0.000 0.000 0.902 579 R CB -0.180 30.120 30.300 0.000 0.000 1.233 579 R HN 2.145 nan 8.270 nan 0.000 0.455 580 Y N 0.286 120.587 120.300 0.000 0.000 2.336 580 Y HA 0.571 5.120 4.550 -0.000 0.000 0.335 580 Y C 1.247 177.147 175.900 0.001 0.000 1.046 580 Y CA -0.182 57.918 58.100 0.001 0.000 1.198 580 Y CB 0.501 38.962 38.460 0.001 0.000 1.182 580 Y HN 1.368 nan 8.280 nan 0.000 0.502 581 K N 1.855 122.255 120.400 0.001 0.000 2.186 581 K HA 0.511 4.831 4.320 -0.000 0.000 0.202 581 K C 1.124 177.725 176.600 0.001 0.000 1.052 581 K CA 1.274 57.562 56.287 0.001 0.000 0.965 581 K CB -0.208 32.292 32.500 0.001 0.000 0.746 581 K HN 2.544 nan 8.250 nan 0.000 0.457 582 G N -3.725 105.076 108.800 0.001 0.000 2.315 582 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 582 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 582 G C 0.792 175.693 174.900 0.002 0.000 1.300 582 G CA 0.003 45.104 45.100 0.001 0.000 0.843 582 G HN 1.021 nan 8.290 nan 0.000 0.527 583 L N 0.210 121.434 121.223 0.002 0.000 2.549 583 L HA 0.514 4.854 4.340 -0.000 0.000 0.230 583 L C 1.972 178.843 176.870 0.002 0.000 1.162 583 L CA 2.425 57.267 54.840 0.002 0.000 0.834 583 L CB -1.607 40.453 42.059 0.003 0.000 0.947 583 L HN 1.725 nan 8.230 nan 0.000 0.452 584 G N -1.237 107.564 108.800 0.002 0.000 2.466 584 G HA2 0.445 4.405 3.960 -0.000 0.000 0.279 584 G HA3 0.445 4.405 3.960 -0.000 0.000 0.279 584 G C 0.779 175.679 174.900 0.001 0.000 1.410 584 G CA 1.564 46.665 45.100 0.002 0.000 1.065 584 G HN 1.766 nan 8.290 nan 0.000 0.547 585 E N -3.478 116.723 120.200 0.001 0.000 3.699 585 E HA 0.207 4.557 4.350 -0.000 0.000 0.299 585 E C 1.525 178.126 176.600 0.001 0.000 1.551 585 E CA 3.784 60.184 56.400 0.001 0.000 2.243 585 E CB -1.504 28.197 29.700 0.001 0.000 1.984 585 E HN 2.932 nan 8.360 nan 0.000 0.434 590 Q N -0.286 119.515 119.800 0.001 0.000 2.103 590 Q HA 0.030 4.370 4.340 -0.000 0.000 0.213 590 Q C 3.271 179.272 176.000 0.001 0.000 1.008 590 Q CA 4.791 60.595 55.803 0.001 0.000 0.879 590 Q CB -2.184 26.555 28.738 0.001 0.000 0.946 590 Q HN 2.292 nan 8.270 nan 0.000 0.413 591 L N -2.032 119.192 121.223 0.002 0.000 2.113 591 L HA -0.092 4.248 4.340 -0.000 0.000 0.221 591 L C 2.825 179.696 176.870 0.002 0.000 1.084 591 L CA 3.901 58.742 54.840 0.002 0.000 0.787 591 L CB -2.645 39.415 42.059 0.002 0.000 0.893 591 L HN 1.337 nan 8.230 nan 0.000 0.440 592 W N -0.345 120.956 121.300 0.002 0.000 3.447 592 W HA 0.510 5.169 4.660 -0.000 0.000 0.348 592 W C 1.980 178.500 176.519 0.002 0.000 1.220 592 W CA 1.346 58.692 57.345 0.002 0.000 1.809 592 W CB -1.233 28.228 29.460 0.002 0.000 1.040 592 W HN 0.819 nan 8.180 nan 0.000 0.735 593 E N -0.553 119.648 120.200 0.002 0.000 2.107 593 E HA -0.015 4.334 4.350 -0.000 0.000 0.191 593 E C 1.967 178.569 176.600 0.002 0.000 0.982 593 E CA 1.973 58.374 56.400 0.002 0.000 0.809 593 E CB -1.130 28.570 29.700 0.001 0.000 0.756 593 E HN 0.738 nan 8.360 nan 0.000 0.459 594 T N -1.714 112.841 114.554 0.002 0.000 3.100 594 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 594 T C 2.149 176.851 174.700 0.003 0.000 1.118 594 T CA 2.148 64.249 62.100 0.002 0.000 1.058 594 T CB -0.398 68.471 68.868 0.003 0.000 0.953 594 T HN 0.507 nan 8.240 nan 0.000 0.515 595 T N -0.181 114.374 114.554 0.003 0.000 2.980 595 T HA 0.448 4.798 4.350 -0.000 0.000 0.239 595 T C 2.509 177.211 174.700 0.003 0.000 1.011 595 T CA 2.353 64.455 62.100 0.003 0.000 1.171 595 T CB -0.653 68.217 68.868 0.003 0.000 0.873 595 T HN 0.351 nan 8.240 nan 0.000 0.431 596 M N 2.065 121.666 119.600 0.002 0.000 2.066 596 M HA 0.269 4.749 4.480 -0.000 0.000 0.259 596 M C 1.848 178.149 176.300 0.002 0.000 1.074 596 M CA 1.901 57.202 55.300 0.002 0.000 1.114 596 M CB -2.385 30.216 32.600 0.002 0.000 1.306 596 M HN 0.906 nan 8.290 nan 0.000 0.411 597 N N 2.509 121.210 118.700 0.002 0.000 2.293 597 N HA 0.290 5.030 4.740 -0.000 0.000 0.253 597 N C -2.379 173.132 175.510 0.003 0.000 1.248 597 N CA -0.589 52.462 53.050 0.002 0.000 0.845 597 N CB -1.321 37.167 38.487 0.002 0.000 1.073 597 N HN 0.596 nan 8.380 nan 0.000 0.464 598 P HA 0.283 nan 4.420 nan 0.000 0.254 598 P C 0.355 177.657 177.300 0.003 0.000 1.467 598 P CA 1.716 64.818 63.100 0.003 0.000 1.281 598 P CB -0.778 30.924 31.700 0.003 0.000 1.754 599 E N 0.911 121.113 120.200 0.003 0.000 2.271 599 E HA -0.289 4.061 4.350 -0.000 0.000 0.223 599 E C 1.194 177.796 176.600 0.003 0.000 1.223 599 E CA 1.301 57.703 56.400 0.004 0.000 0.704 599 E CB -2.627 27.076 29.700 0.004 0.000 1.194 599 E HN 0.603 nan 8.360 nan 0.000 0.375 600 T N -1.816 112.740 114.554 0.003 0.000 2.848 600 T HA 0.218 4.568 4.350 -0.000 0.000 0.269 600 T C 1.860 176.561 174.700 0.002 0.000 1.081 600 T CA 3.266 65.368 62.100 0.002 0.000 1.125 600 T CB -0.287 68.583 68.868 0.002 0.000 0.848 600 T HN 2.062 nan 8.240 nan 0.000 0.503 601 R N 0.395 120.896 120.500 0.003 0.000 2.655 601 R HA 0.678 5.018 4.340 -0.000 0.000 0.261 601 R C 0.112 176.413 176.300 0.003 0.000 1.624 601 R CA 0.310 56.411 56.100 0.003 0.000 1.655 601 R CB -0.996 29.306 30.300 0.002 0.000 1.356 601 R HN 0.833 nan 8.270 nan 0.000 0.684 602 T N -0.684 113.872 114.554 0.004 0.000 2.944 602 T HA 0.914 5.264 4.350 -0.000 0.000 0.284 602 T C 0.247 174.950 174.700 0.005 0.000 1.010 602 T CA 0.085 62.188 62.100 0.005 0.000 1.025 602 T CB 1.110 69.981 68.868 0.005 0.000 1.079 602 T HN 1.578 nan 8.240 nan 0.000 0.516 603 L N 0.768 121.995 121.223 0.006 0.000 2.356 603 L HA 0.918 5.258 4.340 -0.000 0.000 0.277 603 L C 0.302 177.176 176.870 0.008 0.000 0.996 603 L CA -1.228 53.615 54.840 0.006 0.000 0.822 603 L CB 0.018 42.080 42.059 0.005 0.000 1.256 603 L HN 1.376 nan 8.230 nan 0.000 0.413 604 I N 1.509 122.084 120.570 0.008 0.000 2.342 604 I HA 0.908 5.078 4.170 -0.000 0.000 0.291 604 I C 0.540 176.664 176.117 0.012 0.000 1.010 604 I CA -0.380 60.926 61.300 0.010 0.000 1.308 604 I CB 0.470 38.475 38.000 0.009 0.000 1.400 604 I HN 1.493 nan 8.210 nan 0.000 0.488 605 R N 3.462 123.972 120.500 0.016 0.000 2.596 605 R HA 0.951 5.291 4.340 -0.000 0.000 0.267 605 R C 1.273 177.588 176.300 0.025 0.000 1.026 605 R CA 0.449 56.561 56.100 0.020 0.000 1.087 605 R CB 0.240 30.555 30.300 0.026 0.000 1.132 605 R HN 2.817 nan 8.270 nan 0.000 0.531 606 V N -2.305 117.625 119.914 0.027 0.000 1.476 606 V HA -0.209 3.910 4.120 -0.000 0.000 0.075 606 V C 1.347 177.460 176.094 0.031 0.000 1.848 606 V CA 3.199 65.524 62.300 0.041 0.000 2.626 606 V CB -2.720 29.139 31.823 0.060 0.000 1.502 606 V HN 2.334 nan 8.190 nan 0.000 0.986 607 T N -0.212 114.355 114.554 0.021 0.000 2.609 607 T HA 0.578 4.928 4.350 -0.000 0.000 0.257 607 T C 2.176 176.885 174.700 0.015 0.000 1.032 607 T CA 2.332 64.442 62.100 0.016 0.000 1.244 607 T CB -0.966 67.908 68.868 0.011 0.000 1.003 607 T HN 2.698 nan 8.240 nan 0.000 0.507 608 I N -0.239 120.341 120.570 0.017 0.000 6.133 608 I HA 0.017 4.187 4.170 -0.000 0.000 0.126 608 I C 1.598 177.727 176.117 0.019 0.000 1.819 608 I CA 2.234 63.544 61.300 0.016 0.000 2.061 608 I CB -2.861 35.145 38.000 0.011 0.000 3.437 608 I HN 1.731 nan 8.210 nan 0.000 0.177 609 E N -0.148 120.069 120.200 0.028 0.000 2.090 609 E HA 0.262 4.612 4.350 -0.000 0.000 0.242 609 E C 2.086 178.705 176.600 0.032 0.000 0.988 609 E CA 3.676 60.098 56.400 0.037 0.000 0.921 609 E CB -1.208 28.537 29.700 0.074 0.000 0.848 609 E HN 3.259 nan 8.360 nan 0.000 0.553 610 D N -4.380 116.045 120.400 0.042 0.000 10.438 610 D HA 0.481 5.121 4.640 -0.000 0.000 0.353 610 D C 0.738 177.065 176.300 0.044 0.000 3.090 610 D CA 1.517 55.537 54.000 0.033 0.000 2.541 610 D CB -1.702 39.110 40.800 0.020 0.000 1.239 610 D HN 1.878 nan 8.370 nan 0.000 0.972 611 L N -1.757 119.486 121.223 0.033 0.000 2.603 611 L HA 0.948 5.288 4.340 -0.000 0.000 0.173 611 L C 3.552 180.439 176.870 0.028 0.000 1.087 611 L CA 2.103 56.966 54.840 0.037 0.000 1.011 611 L CB -1.462 40.612 42.059 0.024 0.000 1.695 611 L HN 3.014 nan 8.230 nan 0.000 0.494 612 A N -2.551 120.282 122.820 0.022 0.000 3.716 612 A HA -0.260 4.060 4.320 -0.000 0.000 0.269 612 A C 2.101 179.685 177.584 0.001 0.000 1.016 612 A CA 3.891 55.934 52.037 0.010 0.000 1.012 612 A CB -2.206 16.797 19.000 0.005 0.000 0.981 612 A HN 2.661 nan 8.150 nan 0.000 0.715 613 R N -1.565 118.937 120.500 0.004 0.000 2.128 613 R HA 0.598 4.938 4.340 -0.000 0.000 0.211 613 R C 2.796 179.064 176.300 -0.053 0.000 1.067 613 R CA 1.773 57.858 56.100 -0.025 0.000 1.010 613 R CB -1.551 28.736 30.300 -0.022 0.000 0.922 613 R HN 1.894 nan 8.270 nan 0.000 0.457 614 A N 0.971 123.793 122.820 0.004 0.000 1.986 614 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 614 A C 2.493 180.070 177.584 -0.013 0.000 1.171 614 A CA 2.370 54.421 52.037 0.024 0.000 0.640 614 A CB -0.865 18.241 19.000 0.177 0.000 0.811 614 A HN 0.764 nan 8.150 nan 0.000 0.451 615 E N -0.902 119.294 120.200 -0.006 0.000 2.077 615 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 615 E C 2.294 178.876 176.600 -0.030 0.000 0.989 615 E CA 2.749 59.142 56.400 -0.012 0.000 0.800 615 E CB -1.160 28.536 29.700 -0.006 0.000 0.746 615 E HN 0.896 nan 8.360 nan 0.000 0.452 616 R N -0.386 120.087 120.500 -0.045 0.000 2.075 616 R HA 0.200 4.540 4.340 -0.000 0.000 0.226 616 R C 2.740 178.996 176.300 -0.074 0.000 1.114 616 R CA 2.153 58.221 56.100 -0.052 0.000 0.972 616 R CB -1.487 28.781 30.300 -0.052 0.000 0.869 616 R HN 0.715 nan 8.270 nan 0.000 0.437 617 R N 0.421 120.849 120.500 -0.120 0.000 2.316 617 R HA 0.249 4.589 4.340 -0.000 0.000 0.202 617 R C 1.696 177.927 176.300 -0.115 0.000 1.029 617 R CA 1.357 57.361 56.100 -0.161 0.000 1.018 617 R CB -0.916 29.191 30.300 -0.322 0.000 0.888 617 R HN 0.358 nan 8.270 nan 0.000 0.471 618 V N 0.106 119.976 119.914 -0.075 0.000 3.043 618 V HA 0.182 4.302 4.120 -0.000 0.000 0.357 618 V C 1.632 177.709 176.094 -0.027 0.000 1.372 618 V CA 0.604 62.881 62.300 -0.038 0.000 1.214 618 V CB -0.154 31.659 31.823 -0.017 0.000 1.224 618 V HN 0.801 nan 8.190 nan 0.000 0.507 619 N N -0.489 118.191 118.700 -0.034 0.000 2.407 619 N HA 0.362 5.102 4.740 -0.000 0.000 0.182 619 N C 1.274 176.770 175.510 -0.024 0.000 1.079 619 N CA 1.276 54.311 53.050 -0.025 0.000 0.882 619 N CB 0.525 38.997 38.487 -0.025 0.000 1.106 619 N HN 0.363 nan 8.380 nan 0.000 0.461 620 V N 0.047 119.941 119.914 -0.033 0.000 3.608 620 V HA 0.642 4.762 4.120 -0.000 0.000 0.203 620 V C 2.818 178.896 176.094 -0.026 0.000 1.154 620 V CA 1.050 63.333 62.300 -0.030 0.000 1.386 620 V CB -1.178 30.622 31.823 -0.037 0.000 1.486 620 V HN 0.599 nan 8.190 nan 0.000 0.491 621 L N -1.223 119.980 121.223 -0.034 0.000 1.967 621 L HA -0.010 4.330 4.340 -0.000 0.000 0.240 621 L C 3.215 180.076 176.870 -0.014 0.000 1.091 621 L CA 5.330 60.156 54.840 -0.024 0.000 0.836 621 L CB -1.939 40.100 42.059 -0.033 0.000 0.912 621 L HN 2.129 nan 8.230 nan 0.000 0.433 622 M N -1.462 118.130 119.600 -0.013 0.000 2.747 622 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 622 M C 2.895 179.197 176.300 0.005 0.000 0.853 622 M CA 4.356 59.656 55.300 0.001 0.000 0.955 622 M CB -2.228 30.370 32.600 -0.004 0.000 1.508 622 M HN 2.947 nan 8.290 nan 0.000 0.464 623 G N -1.257 107.542 108.800 -0.001 0.000 2.467 623 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 623 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 623 G C 0.496 175.397 174.900 0.002 0.000 1.127 623 G CA 1.146 46.246 45.100 0.001 0.000 0.924 623 G HN 2.497 nan 8.290 nan 0.000 0.499 624 D N -0.166 120.233 120.400 -0.001 0.000 1.573 624 D HA 0.372 5.012 4.640 -0.000 0.000 0.554 624 D C 1.549 177.850 176.300 0.002 0.000 1.438 624 D CA 3.221 57.221 54.000 -0.000 0.000 1.425 624 D CB -0.261 40.537 40.800 -0.003 0.000 2.307 624 D HN 2.028 nan 8.370 nan 0.000 0.680 625 K N -1.554 118.847 120.400 0.001 0.000 3.084 625 K HA 0.800 5.120 4.320 -0.000 0.000 0.210 625 K C 1.568 178.169 176.600 0.001 0.000 1.137 625 K CA 1.174 57.462 56.287 0.002 0.000 1.010 625 K CB -0.200 32.301 32.500 0.002 0.000 0.806 625 K HN 2.432 nan 8.250 nan 0.000 0.460 626 V N -1.286 118.628 119.914 0.000 0.000 0.542 626 V HA -0.488 3.632 4.120 -0.000 0.000 0.092 626 V C 2.037 178.130 176.094 -0.002 0.000 2.107 626 V CA 3.666 65.966 62.300 -0.001 0.000 3.514 626 V CB -2.175 29.648 31.823 0.000 0.000 0.805 626 V HN 1.065 nan 8.190 nan 0.000 0.840 627 E N 1.115 121.315 120.200 -0.001 0.000 2.097 627 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 627 E C 0.543 177.141 176.600 -0.003 0.000 1.000 627 E CA 2.430 58.829 56.400 -0.002 0.000 0.804 627 E CB -2.158 27.541 29.700 -0.002 0.000 0.740 627 E HN 0.889 nan 8.360 nan 0.000 0.454 628 P HA -0.071 nan 4.420 nan 0.000 0.217 628 P C 1.924 179.220 177.300 -0.007 0.000 1.150 628 P CA 2.578 65.675 63.100 -0.006 0.000 0.832 628 P CB -0.101 31.595 31.700 -0.007 0.000 0.787 629 R N 0.244 120.740 120.500 -0.007 0.000 2.055 629 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 629 R C 2.524 178.820 176.300 -0.007 0.000 1.135 629 R CA 2.126 58.221 56.100 -0.008 0.000 0.959 629 R CB -2.309 27.988 30.300 -0.006 0.000 0.854 629 R HN 0.236 nan 8.270 nan 0.000 0.431 630 R N 0.500 120.997 120.500 -0.005 0.000 2.276 630 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 630 R C 2.603 178.900 176.300 -0.005 0.000 1.161 630 R CA 2.726 58.824 56.100 -0.004 0.000 1.007 630 R CB -1.564 28.734 30.300 -0.003 0.000 0.867 630 R HN 0.799 nan 8.270 nan 0.000 0.472 631 K N -2.563 117.834 120.400 -0.006 0.000 2.287 631 K HA 0.214 4.534 4.320 -0.000 0.000 0.199 631 K C 2.540 179.135 176.600 -0.007 0.000 1.061 631 K CA 1.109 57.392 56.287 -0.006 0.000 0.976 631 K CB -1.261 31.235 32.500 -0.006 0.000 0.898 631 K HN 1.024 nan 8.250 nan 0.000 0.492 632 W N 0.817 122.111 121.300 -0.009 0.000 2.421 632 W HA 0.294 4.954 4.660 -0.000 0.000 0.270 632 W C 2.083 178.595 176.519 -0.010 0.000 1.233 632 W CA 1.385 58.723 57.345 -0.011 0.000 1.226 632 W CB -0.817 28.635 29.460 -0.014 0.000 1.121 632 W HN 0.497 nan 8.180 nan 0.000 0.579 633 I N 1.602 122.167 120.570 -0.008 0.000 3.784 633 I HA 0.586 4.756 4.170 -0.000 0.000 0.314 633 I C 1.074 177.187 176.117 -0.006 0.000 1.401 633 I CA 1.226 62.521 61.300 -0.007 0.000 1.254 633 I CB -1.639 36.357 38.000 -0.006 0.000 1.165 633 I HN 0.525 nan 8.210 nan 0.000 0.420 634 E N -0.111 120.085 120.200 -0.006 0.000 2.411 634 E HA 0.472 4.822 4.350 -0.000 0.000 0.204 634 E C 0.374 176.971 176.600 -0.006 0.000 1.059 634 E CA 0.579 56.975 56.400 -0.006 0.000 1.112 634 E CB -0.672 29.025 29.700 -0.005 0.000 1.168 634 E HN 1.250 nan 8.360 nan 0.000 0.445 635 D N -1.250 119.146 120.400 -0.007 0.000 3.078 635 D HA 0.500 5.140 4.640 -0.000 0.000 0.363 635 D C 0.057 176.353 176.300 -0.006 0.000 1.391 635 D CA 0.526 54.523 54.000 -0.007 0.000 0.754 635 D CB -0.669 40.127 40.800 -0.008 0.000 1.238 635 D HN 0.716 nan 8.370 nan 0.000 0.500 636 N N 0.000 118.697 118.700 -0.006 0.000 1.763 636 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 636 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 636 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 636 N HN 0.000 nan 8.380 nan 0.000 0.667