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 3fof_1_C DATA FIRST_RESID 417 DATA SEQUENCE TPAQSXNPAK NELYLVEGDS AGGSAKQXXD RKFXXILPLR GKVINTAKAK DATA SEQUENCE MADILKNEEI NTMIYTIGAG VGXXXXXXXX XXXKIIIMTD ADTDGAHIQT DATA SEQUENCE LLLTFFYRYM RPLVEAGHVY IALPPLYKMS KGKGKKEEVA XAWTDGELEE 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 0.743 nan 4.420 nan 0.000 0.297 418 P C -0.466 176.835 177.300 0.001 0.000 1.303 418 P CA 0.017 63.117 63.100 0.000 0.000 0.753 418 P CB 0.425 32.125 31.700 0.000 0.000 1.281 419 A N -2.879 119.942 122.820 0.001 0.000 2.573 419 A HA 0.575 4.895 4.320 -0.000 0.000 0.269 419 A C 0.400 177.985 177.584 0.001 0.000 0.901 419 A CA 0.860 52.898 52.037 0.001 0.000 1.066 419 A CB -0.792 18.209 19.000 0.002 0.000 1.221 419 A HN 0.800 nan 8.150 nan 0.000 0.483 420 Q N -1.430 118.370 119.800 0.001 0.000 0.539 420 Q HA 0.370 4.710 4.340 -0.000 0.000 0.301 420 Q C 0.491 176.492 176.000 0.001 0.000 1.082 420 Q CA 1.639 57.442 55.803 0.001 0.000 0.356 420 Q CB -2.096 26.642 28.738 0.001 0.000 5.437 420 Q HN 2.755 nan 8.270 nan 0.000 0.331 424 P HA 0.360 nan 4.420 nan 0.000 0.246 424 P C 1.195 178.496 177.300 0.002 0.000 1.675 424 P CA 0.495 63.597 63.100 0.002 0.000 0.908 424 P CB 0.175 31.876 31.700 0.002 0.000 1.890 425 A N 0.951 123.772 122.820 0.002 0.000 1.969 425 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 425 A C 1.850 179.435 177.584 0.003 0.000 1.169 425 A CA 1.779 53.817 52.037 0.002 0.000 0.635 425 A CB -0.410 18.591 19.000 0.002 0.000 0.810 425 A HN 0.325 nan 8.150 nan 0.000 0.445 426 K N -2.160 118.241 120.400 0.003 0.000 2.665 426 K HA 0.529 4.849 4.320 -0.000 0.000 0.194 426 K C 0.710 177.312 176.600 0.004 0.000 1.135 426 K CA 1.435 57.724 56.287 0.003 0.000 1.089 426 K CB -1.729 30.773 32.500 0.003 0.000 0.817 426 K HN 1.754 nan 8.250 nan 0.000 0.506 427 N N -0.636 118.066 118.700 0.004 0.000 3.921 427 N HA 0.056 4.796 4.740 -0.000 0.000 0.223 427 N C 1.313 176.826 175.510 0.005 0.000 0.286 427 N CA 3.115 56.167 53.050 0.005 0.000 2.641 427 N CB -2.057 36.433 38.487 0.006 0.000 1.423 427 N HN 2.425 nan 8.380 nan 0.000 0.343 428 E N -2.208 117.995 120.200 0.005 0.000 6.822 428 E HA 0.590 4.940 4.350 -0.000 0.000 0.220 428 E C 0.490 177.093 176.600 0.005 0.000 1.203 428 E CA 1.452 57.855 56.400 0.005 0.000 1.484 428 E CB -2.699 27.003 29.700 0.004 0.000 0.945 428 E HN 2.727 nan 8.360 nan 0.000 0.289 429 L N -0.761 120.465 121.223 0.006 0.000 2.727 429 L HA 0.840 5.180 4.340 -0.000 0.000 0.255 429 L C 0.120 176.995 176.870 0.007 0.000 0.983 429 L CA 0.165 55.009 54.840 0.007 0.000 0.945 429 L CB -0.153 41.910 42.059 0.007 0.000 1.242 429 L HN 2.192 nan 8.230 nan 0.000 0.449 430 Y N 0.956 121.260 120.300 0.007 0.000 2.327 430 Y HA 0.878 5.428 4.550 -0.000 0.000 0.336 430 Y C 0.409 176.314 175.900 0.007 0.000 1.035 430 Y CA -0.709 57.395 58.100 0.007 0.000 1.165 430 Y CB 1.166 39.629 38.460 0.006 0.000 1.181 430 Y HN 2.375 nan 8.280 nan 0.000 0.494 431 L N 3.679 124.907 121.223 0.008 0.000 2.283 431 L HA 0.878 5.218 4.340 -0.000 0.000 0.281 431 L C 0.154 177.029 176.870 0.008 0.000 1.033 431 L CA -0.873 53.972 54.840 0.009 0.000 0.848 431 L CB -0.110 41.956 42.059 0.012 0.000 1.226 431 L HN 1.758 nan 8.230 nan 0.000 0.429 432 V N 1.517 121.435 119.914 0.007 0.000 3.262 432 V HA 0.903 5.023 4.120 -0.000 0.000 0.313 432 V C 0.546 176.644 176.094 0.006 0.000 1.070 432 V CA -0.239 62.064 62.300 0.006 0.000 1.049 432 V CB 1.174 32.999 31.823 0.004 0.000 1.157 432 V HN 1.296 nan 8.190 nan 0.000 0.454 433 E N 1.778 121.981 120.200 0.005 0.000 2.102 433 E HA 0.643 4.993 4.350 -0.000 0.000 0.263 433 E C 0.426 177.028 176.600 0.004 0.000 0.894 433 E CA 0.030 56.433 56.400 0.005 0.000 0.746 433 E CB 0.530 30.233 29.700 0.005 0.000 1.129 433 E HN 2.756 nan 8.360 nan 0.000 0.416 434 G N 0.560 109.362 108.800 0.004 0.000 2.757 434 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 434 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 434 G C 0.656 175.558 174.900 0.002 0.000 1.452 434 G CA 0.505 45.607 45.100 0.003 0.000 0.922 434 G HN 1.298 nan 8.290 nan 0.000 0.588 435 D N -0.093 120.308 120.400 0.002 0.000 2.350 435 D HA 0.343 4.983 4.640 -0.000 0.000 0.216 435 D C 2.757 179.058 176.300 0.002 0.000 0.968 435 D CA 2.656 56.657 54.000 0.002 0.000 0.894 435 D CB -0.333 40.468 40.800 0.001 0.000 0.909 435 D HN 1.653 nan 8.370 nan 0.000 0.520 436 S N 0.034 115.735 115.700 0.002 0.000 2.357 436 S HA 0.321 4.791 4.470 -0.000 0.000 0.221 436 S C 2.506 177.107 174.600 0.002 0.000 1.031 436 S CA 1.888 60.089 58.200 0.002 0.000 0.982 436 S CB -0.373 62.828 63.200 0.002 0.000 0.853 436 S HN 0.820 nan 8.310 nan 0.000 0.458 437 A N 1.098 123.920 122.820 0.002 0.000 1.841 437 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 437 A C 2.503 180.088 177.584 0.003 0.000 1.195 437 A CA 1.765 53.804 52.037 0.002 0.000 0.611 437 A CB -1.398 17.604 19.000 0.003 0.000 0.835 437 A HN 0.758 nan 8.150 nan 0.000 0.443 438 G N -1.132 107.670 108.800 0.003 0.000 2.535 438 G HA2 0.131 4.091 3.960 -0.000 0.000 0.218 438 G HA3 0.131 4.091 3.960 -0.000 0.000 0.218 438 G C 1.230 176.131 174.900 0.002 0.000 1.122 438 G CA 1.235 46.336 45.100 0.003 0.000 0.769 438 G HN 0.717 nan 8.290 nan 0.000 0.549 439 G N 0.373 109.175 108.800 0.002 0.000 2.441 439 G HA2 0.193 4.153 3.960 -0.000 0.000 0.212 439 G HA3 0.193 4.153 3.960 -0.000 0.000 0.212 439 G C 2.084 176.985 174.900 0.002 0.000 1.164 439 G CA 1.354 46.455 45.100 0.002 0.000 0.811 439 G HN 0.541 nan 8.290 nan 0.000 0.535 440 S N 1.089 116.790 115.700 0.002 0.000 2.423 440 S HA 0.337 4.807 4.470 -0.000 0.000 0.231 440 S C 2.384 176.985 174.600 0.002 0.000 1.014 440 S CA 1.788 59.989 58.200 0.002 0.000 0.965 440 S CB -0.270 62.931 63.200 0.002 0.000 0.785 440 S HN 0.581 nan 8.310 nan 0.000 0.495 441 A N 1.015 123.836 122.820 0.002 0.000 1.874 441 A HA 0.293 4.613 4.320 -0.000 0.000 0.214 441 A C 2.437 180.022 177.584 0.002 0.000 1.189 441 A CA 2.088 54.126 52.037 0.002 0.000 0.615 441 A CB -1.072 17.930 19.000 0.003 0.000 0.830 441 A HN 0.668 nan 8.150 nan 0.000 0.443 442 K N -1.040 119.362 120.400 0.002 0.000 2.360 442 K HA 0.179 4.499 4.320 -0.000 0.000 0.201 442 K C 1.428 178.029 176.600 0.002 0.000 1.046 442 K CA 1.939 58.227 56.287 0.002 0.000 0.945 442 K CB -1.578 30.923 32.500 0.002 0.000 0.750 442 K HN 1.008 nan 8.250 nan 0.000 0.464 447 R N -1.135 119.366 120.500 0.002 0.000 2.276 447 R HA 0.632 4.972 4.340 -0.000 0.000 0.163 447 R C -0.320 175.982 176.300 0.003 0.000 1.187 447 R CA 0.424 56.526 56.100 0.002 0.000 0.723 447 R CB -1.592 28.709 30.300 0.002 0.000 1.351 447 R HN 1.580 nan 8.270 nan 0.000 0.403 448 K N 0.219 120.621 120.400 0.002 0.000 2.425 448 K HA 0.909 5.229 4.320 -0.000 0.000 0.259 448 K C 0.499 177.100 176.600 0.002 0.000 0.978 448 K CA -0.092 56.196 56.287 0.003 0.000 0.883 448 K CB 0.115 32.617 32.500 0.003 0.000 1.110 448 K HN 1.769 nan 8.250 nan 0.000 0.436 453 L N 3.128 124.353 121.223 0.004 0.000 2.563 453 L HA 0.928 5.268 4.340 -0.000 0.000 0.259 453 L C -2.786 174.086 176.870 0.004 0.000 1.034 453 L CA -1.767 53.075 54.840 0.003 0.000 0.899 453 L CB 0.751 42.811 42.059 0.003 0.000 1.159 453 L HN 0.782 nan 8.230 nan 0.000 0.456 454 P HA 0.279 nan 4.420 nan 0.000 0.253 454 P C 0.360 177.662 177.300 0.003 0.000 1.159 454 P CA 0.882 63.984 63.100 0.003 0.000 0.779 454 P CB 0.214 31.916 31.700 0.002 0.000 0.745 455 L N 3.203 124.429 121.223 0.005 0.000 2.369 455 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 455 L C 1.633 178.506 176.870 0.004 0.000 1.108 455 L CA 0.125 54.968 54.840 0.005 0.000 0.852 455 L CB -1.154 40.909 42.059 0.007 0.000 1.169 455 L HN 0.580 nan 8.230 nan 0.000 0.452 456 R N 3.660 124.161 120.500 0.003 0.000 2.009 456 R HA 0.454 4.794 4.340 -0.000 0.000 0.146 456 R C 1.363 177.666 176.300 0.003 0.000 0.735 456 R CA 1.236 57.338 56.100 0.003 0.000 1.462 456 R CB -1.083 29.218 30.300 0.002 0.000 0.579 456 R HN 2.058 nan 8.270 nan 0.000 0.633 457 G N -2.037 106.765 108.800 0.003 0.000 2.502 457 G HA2 0.497 4.457 3.960 -0.000 0.000 0.305 457 G HA3 0.497 4.457 3.960 -0.000 0.000 0.305 457 G C 0.139 175.043 174.900 0.005 0.000 1.190 457 G CA 0.131 45.233 45.100 0.004 0.000 0.933 457 G HN 1.086 nan 8.290 nan 0.000 0.503 458 K N -1.262 119.141 120.400 0.006 0.000 2.419 458 K HA 0.350 4.670 4.320 -0.000 0.000 0.258 458 K C 0.539 177.145 176.600 0.009 0.000 1.089 458 K CA 0.856 57.148 56.287 0.008 0.000 1.180 458 K CB -1.534 30.970 32.500 0.007 0.000 0.778 458 K HN 1.909 nan 8.250 nan 0.000 0.492 459 V N 1.498 121.420 119.914 0.013 0.000 3.133 459 V HA 0.737 4.857 4.120 -0.000 0.000 0.305 459 V C 1.313 177.419 176.094 0.019 0.000 1.084 459 V CA -0.018 62.291 62.300 0.015 0.000 1.089 459 V CB 0.676 32.512 31.823 0.021 0.000 1.073 459 V HN 1.575 nan 8.190 nan 0.000 0.477 460 I N 1.474 122.056 120.570 0.021 0.000 2.720 460 I HA 0.551 4.721 4.170 -0.000 0.000 0.287 460 I C 1.022 177.164 176.117 0.041 0.000 1.090 460 I CA -0.046 61.269 61.300 0.025 0.000 1.384 460 I CB -0.199 37.813 38.000 0.019 0.000 1.420 460 I HN 1.215 nan 8.210 nan 0.000 0.575 461 N N 3.042 121.767 118.700 0.042 0.000 2.484 461 N HA 0.344 5.084 4.740 -0.000 0.000 0.245 461 N C 1.318 176.873 175.510 0.075 0.000 1.184 461 N CA 1.291 54.370 53.050 0.049 0.000 0.884 461 N CB -0.862 37.645 38.487 0.033 0.000 1.182 461 N HN 1.943 nan 8.380 nan 0.000 0.493 462 T N -3.307 111.313 114.554 0.110 0.000 12.844 462 T HA -0.456 3.894 4.350 -0.000 0.000 0.417 462 T C 1.906 176.699 174.700 0.155 0.000 1.443 462 T CA 2.676 64.892 62.100 0.193 0.000 2.363 462 T CB -1.531 67.486 68.868 0.248 0.000 2.817 462 T HN 1.609 nan 8.240 nan 0.000 0.709 463 A N 2.679 125.563 122.820 0.106 0.000 2.276 463 A HA 0.476 4.796 4.320 -0.000 0.000 0.205 463 A C 2.260 179.875 177.584 0.052 0.000 1.234 463 A CA 2.251 54.328 52.037 0.067 0.000 0.797 463 A CB -1.228 17.795 19.000 0.038 0.000 0.769 463 A HN 1.477 nan 8.150 nan 0.000 0.491 464 K N -1.437 118.997 120.400 0.057 0.000 2.353 464 K HA 0.719 5.039 4.320 -0.000 0.000 0.195 464 K C 0.730 177.352 176.600 0.038 0.000 1.031 464 K CA 1.205 57.516 56.287 0.039 0.000 1.079 464 K CB -0.266 32.254 32.500 0.034 0.000 0.857 464 K HN 1.116 nan 8.250 nan 0.000 0.535 465 A N -0.852 121.998 122.820 0.049 0.000 4.431 465 A HA 0.783 5.103 4.320 -0.000 0.000 0.247 465 A C -0.588 177.026 177.584 0.050 0.000 0.974 465 A CA 0.221 52.282 52.037 0.041 0.000 0.633 465 A CB -0.197 18.822 19.000 0.032 0.000 1.698 465 A HN 0.715 nan 8.150 nan 0.000 0.843 466 K N -2.073 118.351 120.400 0.040 0.000 2.208 466 K HA 0.726 5.046 4.320 -0.000 0.000 0.247 466 K C 1.048 177.671 176.600 0.038 0.000 0.953 466 K CA 0.280 56.592 56.287 0.041 0.000 0.837 466 K CB 0.265 32.780 32.500 0.025 0.000 1.131 466 K HN 2.151 nan 8.250 nan 0.000 0.431 467 M N 1.031 120.660 119.600 0.049 0.000 2.073 467 M HA 0.038 4.518 4.480 -0.000 0.000 0.258 467 M C 2.614 178.902 176.300 -0.021 0.000 1.070 467 M CA 3.360 58.672 55.300 0.021 0.000 1.103 467 M CB -1.994 30.635 32.600 0.048 0.000 1.321 467 M HN 1.612 nan 8.290 nan 0.000 0.405 468 A N 0.849 123.665 122.820 -0.006 0.000 1.903 468 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 468 A C 2.194 179.767 177.584 -0.018 0.000 1.191 468 A CA 3.770 55.799 52.037 -0.013 0.000 0.638 468 A CB -2.141 16.857 19.000 -0.004 0.000 0.823 468 A HN 1.057 nan 8.150 nan 0.000 0.451 469 D N -0.838 119.557 120.400 -0.008 0.000 2.230 469 D HA -0.128 4.512 4.640 -0.000 0.000 0.189 469 D C 2.207 178.492 176.300 -0.025 0.000 1.006 469 D CA 4.014 58.009 54.000 -0.008 0.000 0.853 469 D CB -1.327 39.477 40.800 0.006 0.000 0.959 469 D HN 1.220 nan 8.370 nan 0.000 0.449 470 I N 0.271 120.815 120.570 -0.044 0.000 2.361 470 I HA 0.321 4.491 4.170 -0.000 0.000 0.251 470 I C 3.297 179.360 176.117 -0.091 0.000 1.133 470 I CA 2.759 64.010 61.300 -0.081 0.000 1.413 470 I CB -1.677 36.223 38.000 -0.167 0.000 1.073 470 I HN 0.916 nan 8.210 nan 0.000 0.424 471 L N 0.087 121.260 121.223 -0.083 0.000 2.376 471 L HA 0.262 4.602 4.340 -0.000 0.000 0.219 471 L C 2.753 179.595 176.870 -0.046 0.000 1.133 471 L CA 2.341 57.139 54.840 -0.071 0.000 0.816 471 L CB -2.341 39.682 42.059 -0.060 0.000 0.933 471 L HN 0.802 nan 8.230 nan 0.000 0.449 472 K N 0.034 120.412 120.400 -0.036 0.000 2.400 472 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 472 K C 0.953 177.540 176.600 -0.022 0.000 1.033 472 K CA 0.759 57.031 56.287 -0.024 0.000 1.021 472 K CB -1.676 30.814 32.500 -0.017 0.000 0.808 472 K HN 1.059 nan 8.250 nan 0.000 0.505 473 N N 2.015 120.698 118.700 -0.028 0.000 2.426 473 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 473 N C 0.574 176.071 175.510 -0.022 0.000 1.002 473 N CA -0.393 52.644 53.050 -0.021 0.000 0.942 473 N CB 0.465 38.941 38.487 -0.020 0.000 1.112 473 N HN 0.318 nan 8.380 nan 0.000 0.499 474 E N 0.260 120.451 120.200 -0.016 0.000 2.333 474 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 474 E C 0.681 177.273 176.600 -0.013 0.000 1.007 474 E CA 0.740 57.132 56.400 -0.014 0.000 0.845 474 E CB 0.276 29.970 29.700 -0.010 0.000 0.766 474 E HN 0.729 nan 8.360 nan 0.000 0.507 475 E N 0.207 120.400 120.200 -0.012 0.000 2.076 475 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 475 E C 2.389 178.982 176.600 -0.012 0.000 0.979 475 E CA 0.981 57.377 56.400 -0.008 0.000 0.807 475 E CB -0.546 29.153 29.700 -0.002 0.000 0.761 475 E HN 0.384 nan 8.360 nan 0.000 0.454 476 I N 1.680 122.237 120.570 -0.023 0.000 2.252 476 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 476 I C 2.313 178.404 176.117 -0.043 0.000 1.102 476 I CA 2.519 63.795 61.300 -0.040 0.000 1.385 476 I CB -2.209 35.746 38.000 -0.075 0.000 1.064 476 I HN 0.321 nan 8.210 nan 0.000 0.414 477 N N 0.699 119.376 118.700 -0.038 0.000 2.022 477 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 477 N C 2.401 177.897 175.510 -0.023 0.000 1.063 477 N CA 3.693 56.722 53.050 -0.034 0.000 0.851 477 N CB -1.720 36.749 38.487 -0.029 0.000 1.050 477 N HN 0.935 nan 8.380 nan 0.000 0.425 478 T N -0.849 113.695 114.554 -0.016 0.000 2.714 478 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 478 T C 2.520 177.215 174.700 -0.009 0.000 1.036 478 T CA 4.229 66.323 62.100 -0.011 0.000 1.148 478 T CB -1.086 67.777 68.868 -0.007 0.000 0.856 478 T HN 0.876 nan 8.240 nan 0.000 0.462 479 M N 1.070 120.665 119.600 -0.009 0.000 2.059 479 M HA 0.330 4.809 4.480 -0.000 0.000 0.259 479 M C 2.915 179.212 176.300 -0.005 0.000 1.072 479 M CA 2.777 58.075 55.300 -0.004 0.000 1.117 479 M CB -1.942 30.658 32.600 0.000 0.000 1.320 479 M HN 0.937 nan 8.290 nan 0.000 0.408 480 I N -0.828 119.734 120.570 -0.012 0.000 2.676 480 I HA 0.221 4.391 4.170 -0.000 0.000 0.259 480 I C 2.597 178.708 176.117 -0.011 0.000 1.194 480 I CA 2.381 63.673 61.300 -0.012 0.000 1.473 480 I CB -2.738 35.247 38.000 -0.026 0.000 1.096 480 I HN 0.920 nan 8.210 nan 0.000 0.443 481 Y N 0.628 120.921 120.300 -0.012 0.000 2.044 481 Y HA 0.120 4.670 4.550 -0.000 0.000 0.264 481 Y C 2.180 178.077 175.900 -0.005 0.000 1.111 481 Y CA 1.788 59.883 58.100 -0.009 0.000 1.088 481 Y CB -1.501 36.954 38.460 -0.009 0.000 0.981 481 Y HN 0.825 nan 8.280 nan 0.000 0.478 482 T N 1.329 115.881 114.554 -0.004 0.000 2.750 482 T HA 0.371 4.721 4.350 -0.000 0.000 0.277 482 T C 0.141 174.841 174.700 0.000 0.000 0.996 482 T CA 0.833 62.932 62.100 -0.001 0.000 1.195 482 T CB -1.668 67.201 68.868 0.000 0.000 0.963 482 T HN 1.247 nan 8.240 nan 0.000 0.516 483 I N 1.812 122.382 120.570 0.001 0.000 8.263 483 I HA -0.219 3.951 4.170 -0.000 0.000 0.126 483 I C 1.427 177.545 176.117 0.001 0.000 1.853 483 I CA 0.076 61.377 61.300 0.002 0.000 2.038 483 I CB -1.427 36.576 38.000 0.004 0.000 3.798 483 I HN 0.836 nan 8.210 nan 0.000 0.169 484 G N 4.499 113.300 108.800 0.001 0.000 2.770 484 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 484 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 484 G C 1.227 176.127 174.900 0.001 0.000 1.357 484 G CA 2.351 47.451 45.100 -0.001 0.000 0.837 484 G HN 2.040 nan 8.290 nan 0.000 0.610 485 A N -1.646 121.175 122.820 0.002 0.000 5.023 485 A HA 0.182 4.502 4.320 -0.000 0.000 0.346 485 A C 2.474 180.061 177.584 0.005 0.000 1.724 485 A CA 3.224 55.264 52.037 0.005 0.000 0.700 485 A CB -1.501 17.504 19.000 0.009 0.000 1.464 485 A HN 2.762 nan 8.150 nan 0.000 0.404 486 G N -4.104 104.699 108.800 0.006 0.000 2.568 486 G HA2 0.133 4.093 3.960 -0.000 0.000 0.222 486 G HA3 0.133 4.093 3.960 -0.000 0.000 0.222 486 G C 0.775 175.689 174.900 0.023 0.000 1.321 486 G CA 1.503 46.606 45.100 0.005 0.000 0.893 486 G HN 1.929 nan 8.290 nan 0.000 0.569 487 V N 1.535 121.467 119.914 0.029 0.000 2.249 487 V HA 0.349 4.469 4.120 -0.000 0.000 0.239 487 V C 2.562 178.681 176.094 0.042 0.000 1.038 487 V CA 2.499 64.840 62.300 0.067 0.000 1.005 487 V CB -1.381 30.491 31.823 0.081 0.000 0.646 487 V HN 1.637 nan 8.190 nan 0.000 0.455 501 I N 2.738 123.314 120.570 0.011 0.000 2.227 501 I HA 0.651 4.821 4.170 -0.000 0.000 0.297 501 I C 0.666 176.791 176.117 0.013 0.000 1.173 501 I CA -1.088 60.219 61.300 0.012 0.000 1.356 501 I CB -1.289 36.720 38.000 0.015 0.000 1.485 501 I HN 0.707 nan 8.210 nan 0.000 0.604 502 I N 2.023 122.599 120.570 0.011 0.000 2.692 502 I HA 0.577 4.747 4.170 -0.000 0.000 0.284 502 I C 0.082 176.206 176.117 0.011 0.000 1.159 502 I CA -0.091 61.216 61.300 0.011 0.000 1.423 502 I CB 0.857 38.862 38.000 0.008 0.000 1.380 502 I HN 0.621 nan 8.210 nan 0.000 0.580 503 I N 6.341 126.918 120.570 0.012 0.000 2.448 503 I HA 0.595 4.765 4.170 -0.000 0.000 0.281 503 I C -0.195 175.928 176.117 0.010 0.000 1.027 503 I CA -0.588 60.720 61.300 0.012 0.000 1.111 503 I CB 1.299 39.309 38.000 0.016 0.000 1.236 503 I HN 0.824 nan 8.210 nan 0.000 0.452 504 M N 6.279 125.884 119.600 0.009 0.000 2.047 504 M HA 0.776 5.256 4.480 -0.000 0.000 0.342 504 M C 0.273 176.576 176.300 0.006 0.000 1.058 504 M CA 0.177 55.481 55.300 0.007 0.000 0.991 504 M CB -0.304 32.299 32.600 0.006 0.000 1.474 504 M HN 0.868 nan 8.290 nan 0.000 0.419 505 T N 0.714 115.272 114.554 0.006 0.000 3.753 505 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 505 T C 0.599 175.302 174.700 0.004 0.000 1.202 505 T CA 1.108 63.211 62.100 0.005 0.000 0.945 505 T CB -0.160 68.710 68.868 0.005 0.000 2.279 505 T HN 1.237 nan 8.240 nan 0.000 0.509 506 D N -1.970 118.432 120.400 0.003 0.000 3.224 506 D HA 0.722 5.362 4.640 -0.000 0.000 0.268 506 D C 1.031 177.332 176.300 0.002 0.000 1.310 506 D CA 0.642 54.643 54.000 0.003 0.000 1.035 506 D CB 0.231 41.032 40.800 0.002 0.000 1.293 506 D HN 0.889 nan 8.370 nan 0.000 0.630 507 A N -0.581 122.240 122.820 0.001 0.000 2.229 507 A HA 0.310 4.630 4.320 -0.000 0.000 0.211 507 A C 0.269 177.853 177.584 0.001 0.000 1.193 507 A CA 0.422 52.459 52.037 0.001 0.000 0.879 507 A CB -0.176 18.825 19.000 0.001 0.000 0.911 507 A HN 0.512 nan 8.150 nan 0.000 0.492 508 D N 1.271 121.672 120.400 0.001 0.000 2.658 508 D HA 0.168 4.808 4.640 -0.000 0.000 0.230 508 D C 1.569 177.870 176.300 0.000 0.000 1.118 508 D CA 1.266 55.266 54.000 0.001 0.000 0.848 508 D CB 0.601 41.402 40.800 0.001 0.000 1.160 508 D HN 0.423 nan 8.370 nan 0.000 0.497 509 T N 0.832 115.386 114.554 -0.000 0.000 2.822 509 T HA -0.245 4.105 4.350 -0.000 0.000 0.270 509 T C 1.632 176.332 174.700 -0.000 0.000 1.064 509 T CA 2.406 64.505 62.100 -0.001 0.000 1.131 509 T CB -0.619 68.249 68.868 -0.001 0.000 0.858 509 T HN 0.535 nan 8.240 nan 0.000 0.483 510 D N 0.688 121.088 120.400 0.000 0.000 2.144 510 D HA 0.164 4.804 4.640 -0.000 0.000 0.199 510 D C 2.475 178.776 176.300 0.002 0.000 0.984 510 D CA 1.357 55.357 54.000 0.001 0.000 0.834 510 D CB -1.104 39.697 40.800 0.001 0.000 0.955 510 D HN 0.572 nan 8.370 nan 0.000 0.465 511 G N -0.517 108.285 108.800 0.002 0.000 2.534 511 G HA2 0.222 4.182 3.960 -0.000 0.000 0.217 511 G HA3 0.222 4.182 3.960 -0.000 0.000 0.217 511 G C 1.817 176.719 174.900 0.002 0.000 1.128 511 G CA 1.470 46.572 45.100 0.002 0.000 0.784 511 G HN 0.777 nan 8.290 nan 0.000 0.542 512 A N 0.029 122.850 122.820 0.001 0.000 1.840 512 A HA -0.091 4.229 4.320 -0.000 0.000 0.214 512 A C 2.042 179.627 177.584 0.001 0.000 1.198 512 A CA 1.800 53.837 52.037 0.000 0.000 0.608 512 A CB -1.266 17.733 19.000 -0.002 0.000 0.839 512 A HN 0.388 nan 8.150 nan 0.000 0.443 513 H N -1.804 117.267 119.070 0.001 0.000 2.525 513 H HA -0.210 4.346 4.556 -0.000 0.000 0.295 513 H C 1.951 177.283 175.328 0.005 0.000 1.114 513 H CA 1.993 58.042 56.048 0.002 0.000 1.206 513 H CB -0.762 29.002 29.762 0.002 0.000 1.352 513 H HN 0.638 nan 8.280 nan 0.000 0.547 514 I N -1.011 119.562 120.570 0.006 0.000 3.462 514 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 514 I C 2.395 178.518 176.117 0.010 0.000 1.236 514 I CA 1.451 62.756 61.300 0.009 0.000 1.418 514 I CB -1.787 36.218 38.000 0.008 0.000 1.102 514 I HN 0.716 nan 8.210 nan 0.000 0.441 515 Q N -0.078 119.726 119.800 0.007 0.000 1.994 515 Q HA -0.214 4.126 4.340 -0.000 0.000 0.198 515 Q C 2.332 178.337 176.000 0.007 0.000 0.976 515 Q CA 2.219 58.027 55.803 0.008 0.000 0.828 515 Q CB -1.775 26.965 28.738 0.004 0.000 0.894 515 Q HN 0.681 nan 8.270 nan 0.000 0.432 516 T N 0.685 115.240 114.554 0.001 0.000 2.620 516 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 516 T C 2.272 176.974 174.700 0.003 0.000 1.044 516 T CA 3.294 65.392 62.100 -0.004 0.000 1.161 516 T CB -1.118 67.746 68.868 -0.007 0.000 0.862 516 T HN 0.826 nan 8.240 nan 0.000 0.438 517 L N 1.456 122.687 121.223 0.012 0.000 1.988 517 L HA 0.323 4.663 4.340 -0.000 0.000 0.207 517 L C 3.348 180.242 176.870 0.040 0.000 1.071 517 L CA 2.412 57.267 54.840 0.025 0.000 0.744 517 L CB -2.116 39.958 42.059 0.026 0.000 0.893 517 L HN 0.526 nan 8.230 nan 0.000 0.433 518 L N -0.550 120.695 121.223 0.036 0.000 1.997 518 L HA -0.028 4.312 4.340 -0.000 0.000 0.216 518 L C 3.220 180.127 176.870 0.061 0.000 1.074 518 L CA 4.436 59.303 54.840 0.046 0.000 0.763 518 L CB -2.163 39.917 42.059 0.034 0.000 0.890 518 L HN 1.313 nan 8.230 nan 0.000 0.434 519 L N -0.872 120.380 121.223 0.048 0.000 2.013 519 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 519 L C 3.035 179.961 176.870 0.094 0.000 1.073 519 L CA 4.326 59.202 54.840 0.059 0.000 0.753 519 L CB -2.326 39.748 42.059 0.025 0.000 0.890 519 L HN 0.853 nan 8.230 nan 0.000 0.432 520 T N -2.268 112.323 114.554 0.062 0.000 2.833 520 T HA -0.011 4.338 4.350 -0.000 0.000 0.269 520 T C 2.263 177.063 174.700 0.167 0.000 1.054 520 T CA 3.204 65.359 62.100 0.092 0.000 1.135 520 T CB -0.895 67.999 68.868 0.043 0.000 0.869 520 T HN 1.299 nan 8.240 nan 0.000 0.466 521 F N -0.604 119.431 119.950 0.141 0.000 2.456 521 F HA 0.332 4.859 4.527 -0.000 0.000 0.298 521 F C 2.539 178.445 175.800 0.176 0.000 1.104 521 F CA 0.838 58.942 58.000 0.172 0.000 1.435 521 F CB -1.005 38.062 39.000 0.112 0.000 1.078 521 F HN 0.381 nan 8.300 nan 0.000 0.546 522 F N -2.325 117.711 119.950 0.144 0.000 2.743 522 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 522 F C 1.820 177.703 175.800 0.139 0.000 1.131 522 F CA 0.051 58.125 58.000 0.123 0.000 1.426 522 F CB -0.973 38.083 39.000 0.093 0.000 1.116 522 F HN 0.548 nan 8.300 nan 0.000 0.583 523 Y N 0.347 120.662 120.300 0.025 0.000 2.347 523 Y HA 0.139 4.689 4.550 0.000 0.000 0.274 523 Y C 2.571 178.426 175.900 -0.075 0.000 1.124 523 Y CA 0.742 58.832 58.100 -0.016 0.000 1.208 523 Y CB -0.580 37.867 38.460 -0.022 0.000 1.142 523 Y HN -0.313 nan 8.280 nan 0.000 0.506 524 R N 0.143 120.693 120.500 0.084 0.000 2.133 524 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 524 R C -0.530 175.364 176.300 -0.676 0.000 1.151 524 R CA 1.358 57.261 56.100 -0.329 0.000 0.971 524 R CB -1.035 29.071 30.300 -0.322 0.000 0.866 524 R HN 0.368 nan 8.270 nan 0.000 0.447 525 Y N -1.767 118.516 120.300 -0.028 0.000 2.468 525 Y HA 0.400 4.950 4.550 -0.000 0.000 0.342 525 Y C 1.204 177.076 175.900 -0.047 0.000 1.021 525 Y CA -0.178 57.897 58.100 -0.041 0.000 1.079 525 Y CB 1.502 39.956 38.460 -0.010 0.000 1.226 525 Y HN 0.041 nan 8.280 nan 0.000 0.460 526 M N 0.430 120.080 119.600 0.084 0.000 2.808 526 M HA -0.269 4.211 4.480 -0.000 0.000 0.212 526 M C 1.144 177.430 176.300 -0.022 0.000 0.518 526 M CA 1.553 56.875 55.300 0.036 0.000 0.702 526 M CB -2.883 29.755 32.600 0.062 0.000 2.583 526 M HN 0.836 nan 8.290 nan 0.000 0.608 527 R N 0.929 121.371 120.500 -0.096 0.000 2.143 527 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 527 R C -0.698 175.555 176.300 -0.079 0.000 1.126 527 R CA 3.262 59.263 56.100 -0.165 0.000 0.927 527 R CB -1.470 28.695 30.300 -0.226 0.000 0.860 527 R HN 0.591 nan 8.270 nan 0.000 0.433 528 P HA -0.073 nan 4.420 nan 0.000 0.219 528 P C 1.646 178.941 177.300 -0.009 0.000 1.146 528 P CA 2.029 65.112 63.100 -0.027 0.000 0.808 528 P CB -0.421 31.266 31.700 -0.021 0.000 0.779 529 L N -0.326 120.895 121.223 -0.003 0.000 1.991 529 L HA -0.200 4.140 4.340 -0.000 0.000 0.221 529 L C 2.517 179.396 176.870 0.016 0.000 1.079 529 L CA 3.499 58.345 54.840 0.010 0.000 0.778 529 L CB -2.336 39.734 42.059 0.018 0.000 0.893 529 L HN 0.135 nan 8.230 nan 0.000 0.437 530 V N -1.695 118.233 119.914 0.024 0.000 3.650 530 V HA 0.333 4.452 4.120 -0.000 0.000 0.271 530 V C 2.356 178.469 176.094 0.032 0.000 1.281 530 V CA 2.085 64.407 62.300 0.036 0.000 1.120 530 V CB -0.808 31.053 31.823 0.064 0.000 0.856 530 V HN 0.785 nan 8.190 nan 0.000 0.443 531 E N 0.702 120.911 120.200 0.014 0.000 2.047 531 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 531 E C 2.392 178.997 176.600 0.008 0.000 0.987 531 E CA 1.908 58.313 56.400 0.008 0.000 0.799 531 E CB -0.808 28.883 29.700 -0.016 0.000 0.752 531 E HN 1.161 nan 8.360 nan 0.000 0.449 532 A N -0.470 122.353 122.820 0.005 0.000 1.883 532 A HA 0.287 4.606 4.320 -0.000 0.000 0.217 532 A C 2.545 180.135 177.584 0.011 0.000 1.186 532 A CA 2.483 54.524 52.037 0.006 0.000 0.624 532 A CB -0.686 18.317 19.000 0.005 0.000 0.822 532 A HN 1.762 nan 8.150 nan 0.000 0.444 533 G N -4.394 104.415 108.800 0.015 0.000 2.141 533 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.195 533 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.195 533 G C 0.583 175.493 174.900 0.016 0.000 1.012 533 G CA 1.244 46.355 45.100 0.019 0.000 0.696 533 G HN 1.694 nan 8.290 nan 0.000 0.508 534 H N -1.764 117.315 119.070 0.015 0.000 2.524 534 H HA 0.709 5.265 4.556 -0.000 0.000 0.282 534 H C 1.947 177.284 175.328 0.015 0.000 1.016 534 H CA 2.005 58.061 56.048 0.013 0.000 1.270 534 H CB -0.086 29.683 29.762 0.011 0.000 1.394 534 H HN 1.840 nan 8.280 nan 0.000 0.568 535 V N -1.051 118.874 119.914 0.019 0.000 2.607 535 V HA 0.655 4.774 4.120 -0.000 0.000 0.289 535 V C -0.042 176.064 176.094 0.019 0.000 1.053 535 V CA -0.202 62.111 62.300 0.021 0.000 0.996 535 V CB -0.369 31.471 31.823 0.028 0.000 0.995 535 V HN 1.189 nan 8.190 nan 0.000 0.476 536 Y N 1.825 122.135 120.300 0.017 0.000 2.534 536 Y HA 0.806 5.356 4.550 -0.000 0.000 0.345 536 Y C -0.324 175.583 175.900 0.013 0.000 1.031 536 Y CA -0.912 57.197 58.100 0.014 0.000 1.022 536 Y CB 1.279 39.745 38.460 0.011 0.000 1.292 536 Y HN 2.077 nan 8.280 nan 0.000 0.459 537 I N 1.729 122.306 120.570 0.011 0.000 2.354 537 I HA 0.857 5.027 4.170 -0.000 0.000 0.286 537 I C 0.501 176.623 176.117 0.008 0.000 1.007 537 I CA -1.232 60.074 61.300 0.010 0.000 1.167 537 I CB 0.160 38.165 38.000 0.009 0.000 1.320 537 I HN 2.154 nan 8.210 nan 0.000 0.458 538 A N 3.872 126.696 122.820 0.007 0.000 2.445 538 A HA 0.758 5.078 4.320 -0.000 0.000 0.242 538 A C 0.446 178.033 177.584 0.005 0.000 1.075 538 A CA 0.512 52.552 52.037 0.006 0.000 0.777 538 A CB 0.127 19.131 19.000 0.006 0.000 1.013 538 A HN 2.585 nan 8.150 nan 0.000 0.493 539 L N 2.868 124.093 121.223 0.004 0.000 2.353 539 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 539 L C -2.116 174.756 176.870 0.003 0.000 1.085 539 L CA -1.804 53.038 54.840 0.003 0.000 0.938 539 L CB -0.637 41.424 42.059 0.003 0.000 1.312 539 L HN 0.728 nan 8.230 nan 0.000 0.429 540 P HA 0.403 nan 4.420 nan 0.000 0.270 540 P C -2.435 174.866 177.300 0.002 0.000 1.227 540 P CA -0.820 62.282 63.100 0.002 0.000 0.788 540 P CB -0.138 31.564 31.700 0.002 0.000 0.926 541 P HA 0.168 nan 4.420 nan 0.000 0.278 541 P C 0.413 177.714 177.300 0.001 0.000 1.238 541 P CA -0.164 62.937 63.100 0.001 0.000 0.794 541 P CB 0.259 31.960 31.700 0.001 0.000 0.955 542 L N 1.954 123.178 121.223 0.001 0.000 2.185 542 L HA 0.478 4.818 4.340 -0.000 0.000 0.202 542 L C 1.294 178.165 176.870 0.001 0.000 1.234 542 L CA 1.105 55.945 54.840 0.001 0.000 1.175 542 L CB -1.575 40.484 42.059 0.000 0.000 1.136 542 L HN 0.466 nan 8.230 nan 0.000 0.643 543 Y N 0.308 120.608 120.300 0.001 0.000 2.385 543 Y HA 0.710 5.260 4.550 -0.000 0.000 0.341 543 Y C 0.460 176.360 175.900 0.001 0.000 0.965 543 Y CA -0.871 57.229 58.100 0.000 0.000 1.180 543 Y CB -0.869 37.591 38.460 0.000 0.000 1.139 543 Y HN 0.923 nan 8.280 nan 0.000 0.502 544 K N 1.599 121.999 120.400 0.001 0.000 2.174 544 K HA 0.892 5.212 4.320 -0.000 0.000 0.275 544 K C -0.122 176.479 176.600 0.001 0.000 1.015 544 K CA 0.084 56.371 56.287 0.001 0.000 0.933 544 K CB 0.550 33.050 32.500 0.001 0.000 1.025 544 K HN 2.237 nan 8.250 nan 0.000 0.463 545 M N 0.986 120.586 119.600 0.000 0.000 2.404 545 M HA 0.779 5.259 4.480 -0.000 0.000 0.338 545 M C 0.500 176.801 176.300 0.000 0.000 1.150 545 M CA -0.192 55.109 55.300 0.000 0.000 1.016 545 M CB 0.332 32.932 32.600 0.000 0.000 1.672 545 M HN 1.569 nan 8.290 nan 0.000 0.448 546 S N 0.713 116.413 115.700 0.000 0.000 2.726 546 S HA 1.055 5.525 4.470 -0.000 0.000 0.308 546 S C 0.463 175.063 174.600 0.000 0.000 1.115 546 S CA 0.286 58.486 58.200 0.000 0.000 0.965 546 S CB 1.046 64.246 63.200 0.000 0.000 1.145 546 S HN 1.972 nan 8.310 nan 0.000 0.532 547 K N -0.337 120.064 120.400 0.000 0.000 2.780 547 K HA 0.739 5.058 4.320 -0.000 0.000 0.285 547 K C 0.968 177.568 176.600 0.000 0.000 2.287 547 K CA 0.360 56.647 56.287 0.000 0.000 1.226 547 K CB -0.867 31.633 32.500 0.000 0.000 2.852 547 K HN 1.890 nan 8.250 nan 0.000 0.573 548 G N 1.280 110.081 108.800 0.000 0.000 2.272 548 G HA2 0.436 4.396 3.960 -0.000 0.000 0.247 548 G HA3 0.436 4.396 3.960 -0.000 0.000 0.247 548 G C 0.491 175.391 174.900 0.000 0.000 1.272 548 G CA 0.747 45.847 45.100 0.000 0.000 0.921 548 G HN 1.184 nan 8.290 nan 0.000 0.495 549 K N 1.305 121.705 120.400 0.000 0.000 3.006 549 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 549 K C 1.232 177.833 176.600 0.000 0.000 1.289 549 K CA 0.339 56.627 56.287 0.000 0.000 1.245 549 K CB -0.044 32.456 32.500 0.000 0.000 1.614 549 K HN 1.852 nan 8.250 nan 0.000 0.322 550 G N -1.725 107.075 108.800 0.000 0.000 3.468 550 G HA2 0.128 4.088 3.960 -0.000 0.000 0.219 550 G HA3 0.128 4.088 3.960 -0.000 0.000 0.219 550 G C 1.255 176.155 174.900 0.000 0.000 0.968 550 G CA 0.772 45.872 45.100 0.000 0.000 0.851 550 G HN 0.918 nan 8.290 nan 0.000 0.524 551 K N 0.012 120.412 120.400 0.000 0.000 2.367 551 K HA 0.781 5.101 4.320 -0.000 0.000 0.194 551 K C 1.075 177.675 176.600 0.000 0.000 1.027 551 K CA 1.737 58.025 56.287 0.000 0.000 1.075 551 K CB -0.762 31.738 32.500 0.000 0.000 0.845 551 K HN 2.164 nan 8.250 nan 0.000 0.529 552 K N -0.885 119.515 120.400 0.000 0.000 6.958 552 K HA 0.284 4.604 4.320 -0.000 0.000 0.740 552 K C -0.112 176.488 176.600 0.000 0.000 2.386 552 K CA 1.356 57.643 56.287 0.000 0.000 1.731 552 K CB -2.655 29.846 32.500 0.000 0.000 1.907 552 K HN 2.021 nan 8.250 nan 0.000 0.304 553 E N 0.052 120.252 120.200 0.000 0.000 2.759 553 E HA 0.609 4.959 4.350 -0.000 0.000 0.318 553 E C -0.153 176.447 176.600 0.000 0.000 1.093 553 E CA 0.874 57.274 56.400 0.000 0.000 0.762 553 E CB 0.038 29.738 29.700 0.000 0.000 1.543 553 E HN 2.210 nan 8.360 nan 0.000 0.381 554 E N -0.504 119.696 120.200 0.001 0.000 2.254 554 E HA 0.959 5.309 4.350 -0.000 0.000 0.258 554 E C 0.631 177.231 176.600 0.001 0.000 1.033 554 E CA 0.126 56.526 56.400 0.001 0.000 0.893 554 E CB 1.528 31.228 29.700 0.001 0.000 1.204 554 E HN 1.773 nan 8.360 nan 0.000 0.425 555 V N -2.237 117.678 119.914 0.001 0.000 6.802 555 V HA 0.982 5.102 4.120 -0.000 0.000 0.292 555 V C 0.499 176.594 176.094 0.001 0.000 1.681 555 V CA 0.601 62.902 62.300 0.001 0.000 0.630 555 V CB 0.420 32.244 31.823 0.001 0.000 1.595 555 V HN 2.152 nan 8.190 nan 0.000 0.370 559 W N -0.428 120.872 121.300 0.000 0.000 2.740 559 W HA 0.678 5.338 4.660 -0.000 0.000 0.316 559 W C 0.236 176.755 176.519 -0.000 0.000 1.020 559 W CA 0.133 57.478 57.345 0.000 0.000 1.278 559 W CB -0.049 29.411 29.460 -0.000 0.000 1.224 559 W HN 0.994 nan 8.180 nan 0.000 0.393 560 T N -0.995 113.559 114.554 -0.000 0.000 3.434 560 T HA 0.381 4.731 4.350 -0.000 0.000 0.249 560 T C 0.652 175.352 174.700 -0.000 0.000 1.050 560 T CA 2.199 64.299 62.100 -0.000 0.000 0.952 560 T CB -0.711 68.157 68.868 -0.000 0.000 1.046 560 T HN 1.058 nan 8.240 nan 0.000 0.590 561 D N 0.173 120.573 120.400 -0.000 0.000 2.685 561 D HA 0.419 5.059 4.640 -0.000 0.000 0.254 561 D C 2.242 178.542 176.300 -0.000 0.000 1.414 561 D CA 0.530 54.530 54.000 -0.001 0.000 1.145 561 D CB -0.916 39.884 40.800 -0.001 0.000 0.941 561 D HN 0.253 nan 8.370 nan 0.000 0.250 562 G N -0.860 107.939 108.800 -0.001 0.000 2.511 562 G HA2 0.231 4.191 3.960 -0.000 0.000 0.217 562 G HA3 0.231 4.191 3.960 -0.000 0.000 0.217 562 G C 1.587 176.487 174.900 -0.000 0.000 1.133 562 G CA 1.894 46.994 45.100 -0.000 0.000 0.792 562 G HN 0.753 nan 8.290 nan 0.000 0.539 563 E N 0.382 120.582 120.200 -0.000 0.000 2.072 563 E HA 0.208 4.558 4.350 -0.000 0.000 0.190 563 E C 2.684 179.284 176.600 0.000 0.000 0.982 563 E CA 1.303 57.703 56.400 -0.000 0.000 0.803 563 E CB -1.028 28.672 29.700 0.000 0.000 0.755 563 E HN 0.802 nan 8.360 nan 0.000 0.453 564 L N 0.575 121.798 121.223 -0.000 0.000 2.353 564 L HA 0.300 4.640 4.340 -0.000 0.000 0.220 564 L C 2.632 179.502 176.870 0.000 0.000 1.133 564 L CA 2.659 57.499 54.840 0.000 0.000 0.798 564 L CB -2.045 40.014 42.059 0.000 0.000 0.922 564 L HN 0.714 nan 8.230 nan 0.000 0.445 565 E N 0.150 120.350 120.200 -0.000 0.000 2.268 565 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 565 E C 2.126 178.726 176.600 0.000 0.000 0.995 565 E CA 1.848 58.248 56.400 -0.000 0.000 0.836 565 E CB -1.014 28.686 29.700 -0.000 0.000 0.763 565 E HN 0.994 nan 8.360 nan 0.000 0.491 566 E N -0.355 119.845 120.200 0.000 0.000 2.204 566 E HA 0.331 4.681 4.350 -0.000 0.000 0.195 566 E C 1.600 178.200 176.600 0.000 0.000 0.990 566 E CA 1.239 57.639 56.400 0.000 0.000 0.821 566 E CB -1.235 28.465 29.700 0.000 0.000 0.750 566 E HN 1.123 nan 8.360 nan 0.000 0.477 574 G N -1.985 106.815 108.800 0.000 0.000 2.279 574 G HA2 0.276 4.236 3.960 -0.000 0.000 0.223 574 G HA3 0.276 4.236 3.960 -0.000 0.000 0.223 574 G C 0.951 175.851 174.900 0.000 0.000 1.015 574 G CA 1.527 46.627 45.100 0.000 0.000 0.621 574 G HN 2.248 nan 8.290 nan 0.000 0.506 575 A N -0.721 122.099 122.820 0.000 0.000 3.687 575 A HA 1.112 5.432 4.320 -0.000 0.000 0.164 575 A C 0.642 178.226 177.584 0.000 0.000 1.564 575 A CA 1.099 53.136 52.037 0.000 0.000 0.896 575 A CB 0.088 19.088 19.000 0.000 0.000 1.731 575 A HN 2.065 nan 8.150 nan 0.000 0.607 576 T N -3.516 111.039 114.554 0.000 0.000 2.812 576 T HA 0.836 5.186 4.350 -0.000 0.000 0.294 576 T C -0.494 174.206 174.700 0.000 0.000 1.159 576 T CA 0.066 62.167 62.100 0.000 0.000 1.008 576 T CB 0.303 69.171 68.868 0.000 0.000 1.289 576 T HN 2.240 nan 8.240 nan 0.000 0.514 577 L N -1.302 119.921 121.223 0.000 0.000 2.301 577 L HA 1.170 5.510 4.340 -0.000 0.000 0.249 577 L C 0.008 176.878 176.870 0.000 0.000 1.069 577 L CA -0.067 54.773 54.840 0.000 0.000 0.865 577 L CB 0.418 42.478 42.059 0.000 0.000 1.467 577 L HN 1.873 nan 8.230 nan 0.000 0.419 578 Q N -0.755 119.046 119.800 0.000 0.000 2.687 578 Q HA 1.054 5.394 4.340 -0.000 0.000 0.305 578 Q C -0.291 175.709 176.000 0.000 0.000 1.006 578 Q CA 0.056 55.860 55.803 0.000 0.000 0.763 578 Q CB 1.420 30.159 28.738 0.000 0.000 1.506 578 Q HN 2.670 nan 8.270 nan 0.000 0.459 579 R N -1.403 119.097 120.500 0.000 0.000 2.548 579 R HA 0.762 5.102 4.340 -0.000 0.000 0.280 579 R C -0.491 175.809 176.300 0.000 0.000 1.061 579 R CA -0.179 55.921 56.100 0.000 0.000 0.915 579 R CB -0.142 30.158 30.300 0.000 0.000 1.210 579 R HN 2.082 nan 8.270 nan 0.000 0.442 580 Y N 0.209 120.510 120.300 0.001 0.000 2.365 580 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 580 Y C 1.158 177.059 175.900 0.001 0.000 1.016 580 Y CA -0.347 57.753 58.100 0.001 0.000 1.196 580 Y CB 0.632 39.092 38.460 0.001 0.000 1.167 580 Y HN 1.317 nan 8.280 nan 0.000 0.509 581 K N 1.828 122.229 120.400 0.001 0.000 2.374 581 K HA 0.537 4.857 4.320 -0.000 0.000 0.196 581 K C 0.889 177.490 176.600 0.001 0.000 1.023 581 K CA 0.493 56.780 56.287 0.001 0.000 1.103 581 K CB -0.299 32.201 32.500 0.001 0.000 0.848 581 K HN 2.763 nan 8.250 nan 0.000 0.528 582 G N -2.478 106.323 108.800 0.001 0.000 2.453 582 G HA2 0.434 4.394 3.960 -0.000 0.000 0.665 582 G HA3 0.434 4.394 3.960 -0.000 0.000 0.665 582 G C -0.024 174.877 174.900 0.002 0.000 1.411 582 G CA -0.396 44.705 45.100 0.002 0.000 0.889 582 G HN 1.430 nan 8.290 nan 0.000 0.651 583 L N 0.593 121.817 121.223 0.002 0.000 3.022 583 L HA 0.506 4.846 4.340 -0.000 0.000 0.303 583 L C 1.627 178.499 176.870 0.002 0.000 1.081 583 L CA 2.399 57.240 54.840 0.002 0.000 1.164 583 L CB -1.073 40.988 42.059 0.003 0.000 1.559 583 L HN 2.644 nan 8.230 nan 0.000 0.422 584 G N -0.598 108.204 108.800 0.002 0.000 4.309 584 G HA2 0.357 4.317 3.960 -0.000 0.000 0.201 584 G HA3 0.357 4.317 3.960 -0.000 0.000 0.201 584 G C 0.930 175.831 174.900 0.001 0.000 1.024 584 G CA 0.953 46.054 45.100 0.002 0.000 1.007 584 G HN 1.344 nan 8.290 nan 0.000 0.348 585 E N 0.368 120.569 120.200 0.001 0.000 2.526 585 E HA 0.606 4.956 4.350 -0.000 0.000 0.198 585 E C 1.328 177.928 176.600 0.001 0.000 1.091 585 E CA 1.348 57.749 56.400 0.001 0.000 0.880 585 E CB -1.066 28.634 29.700 0.001 0.000 0.873 585 E HN 1.204 nan 8.360 nan 0.000 0.527 590 Q N -0.108 119.692 119.800 0.001 0.000 2.242 590 Q HA 0.163 4.503 4.340 -0.000 0.000 0.211 590 Q C 2.893 178.894 176.000 0.001 0.000 0.992 590 Q CA 4.247 60.051 55.803 0.001 0.000 0.889 590 Q CB -1.951 26.788 28.738 0.001 0.000 0.913 590 Q HN 2.097 nan 8.270 nan 0.000 0.422 591 L N -2.477 118.747 121.223 0.002 0.000 2.353 591 L HA 0.219 4.559 4.340 -0.000 0.000 0.220 591 L C 2.679 179.550 176.870 0.002 0.000 1.133 591 L CA 2.338 57.179 54.840 0.002 0.000 0.798 591 L CB -2.533 39.527 42.059 0.002 0.000 0.922 591 L HN 1.067 nan 8.230 nan 0.000 0.445 592 W N -0.578 120.723 121.300 0.002 0.000 3.180 592 W HA 0.409 5.069 4.660 -0.000 0.000 0.254 592 W C 2.031 178.551 176.519 0.002 0.000 1.318 592 W CA 1.361 58.707 57.345 0.002 0.000 1.608 592 W CB -0.829 28.632 29.460 0.002 0.000 1.124 592 W HN 0.735 nan 8.180 nan 0.000 0.694 593 E N -0.315 119.886 120.200 0.002 0.000 2.216 593 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 593 E C 1.861 178.463 176.600 0.002 0.000 0.988 593 E CA 1.995 58.396 56.400 0.002 0.000 0.834 593 E CB -1.063 28.638 29.700 0.002 0.000 0.772 593 E HN 0.726 nan 8.360 nan 0.000 0.479 594 T N -2.322 112.233 114.554 0.002 0.000 3.023 594 T HA 0.461 4.811 4.350 -0.000 0.000 0.253 594 T C 2.120 176.822 174.700 0.003 0.000 1.038 594 T CA 1.694 63.796 62.100 0.003 0.000 0.962 594 T CB -0.145 68.725 68.868 0.003 0.000 1.018 594 T HN 0.462 nan 8.240 nan 0.000 0.521 595 T N 0.082 114.637 114.554 0.003 0.000 2.914 595 T HA 0.478 4.828 4.350 -0.000 0.000 0.240 595 T C 2.319 177.021 174.700 0.003 0.000 1.025 595 T CA 2.226 64.328 62.100 0.003 0.000 1.198 595 T CB -0.608 68.262 68.868 0.002 0.000 0.892 595 T HN 0.400 nan 8.240 nan 0.000 0.417 596 M N 1.182 120.783 119.600 0.002 0.000 2.561 596 M HA 0.503 4.983 4.480 -0.000 0.000 0.238 596 M C 1.013 177.314 176.300 0.002 0.000 1.131 596 M CA 1.070 56.371 55.300 0.002 0.000 1.046 596 M CB -1.858 30.743 32.600 0.002 0.000 1.532 596 M HN 0.777 nan 8.290 nan 0.000 0.497 597 N N 1.474 120.176 118.700 0.002 0.000 2.706 597 N HA 0.556 5.295 4.740 -0.000 0.000 0.240 597 N C -1.971 173.541 175.510 0.003 0.000 1.039 597 N CA -1.391 51.661 53.050 0.002 0.000 0.888 597 N CB 0.265 38.754 38.487 0.002 0.000 1.128 597 N HN 0.302 nan 8.380 nan 0.000 0.512 598 P HA -0.115 nan 4.420 nan 0.000 0.213 598 P C 1.744 179.046 177.300 0.004 0.000 1.170 598 P CA 2.444 65.546 63.100 0.004 0.000 0.902 598 P CB 0.228 31.930 31.700 0.004 0.000 0.789 599 E N -1.102 119.100 120.200 0.003 0.000 2.347 599 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 599 E C 2.047 178.648 176.600 0.003 0.000 1.008 599 E CA 1.683 58.085 56.400 0.003 0.000 0.852 599 E CB -2.168 27.534 29.700 0.003 0.000 0.783 599 E HN 0.454 nan 8.360 nan 0.000 0.505 600 T N -1.121 113.434 114.554 0.003 0.000 2.969 600 T HA 0.064 4.414 4.350 -0.000 0.000 0.271 600 T C 2.029 176.731 174.700 0.002 0.000 1.127 600 T CA 3.336 65.437 62.100 0.002 0.000 1.102 600 T CB -0.462 68.407 68.868 0.002 0.000 0.855 600 T HN 0.659 nan 8.240 nan 0.000 0.536 601 R N -0.233 120.269 120.500 0.003 0.000 3.749 601 R HA 0.508 4.848 4.340 -0.000 0.000 0.142 601 R C 1.702 178.004 176.300 0.003 0.000 0.750 601 R CA 1.062 57.163 56.100 0.003 0.000 1.004 601 R CB -0.939 29.363 30.300 0.003 0.000 1.509 601 R HN 0.585 nan 8.270 nan 0.000 0.494 602 T N -0.190 114.367 114.554 0.004 0.000 2.689 602 T HA 0.408 4.758 4.350 -0.000 0.000 0.362 602 T C 0.322 175.025 174.700 0.005 0.000 1.078 602 T CA 0.984 63.087 62.100 0.005 0.000 1.103 602 T CB -0.254 68.617 68.868 0.006 0.000 1.022 602 T HN 1.592 nan 8.240 nan 0.000 0.545 603 L N 2.328 123.554 121.223 0.006 0.000 2.376 603 L HA 0.898 5.238 4.340 -0.000 0.000 0.275 603 L C 0.668 177.543 176.870 0.008 0.000 0.987 603 L CA -0.783 54.061 54.840 0.006 0.000 0.828 603 L CB 0.105 42.167 42.059 0.005 0.000 1.249 603 L HN 1.318 nan 8.230 nan 0.000 0.409 604 I N 1.199 121.773 120.570 0.008 0.000 2.575 604 I HA 0.906 5.076 4.170 -0.000 0.000 0.285 604 I C 0.571 176.695 176.117 0.011 0.000 1.085 604 I CA -0.127 61.179 61.300 0.010 0.000 1.403 604 I CB 0.424 38.430 38.000 0.009 0.000 1.409 604 I HN 1.614 nan 8.210 nan 0.000 0.557 605 R N 3.039 123.548 120.500 0.015 0.000 2.832 605 R HA 1.009 5.349 4.340 -0.000 0.000 0.271 605 R C 0.864 177.178 176.300 0.023 0.000 0.996 605 R CA 0.238 56.349 56.100 0.018 0.000 0.977 605 R CB 0.390 30.704 30.300 0.022 0.000 1.168 605 R HN 2.826 nan 8.270 nan 0.000 0.482 606 V N -2.331 117.598 119.914 0.024 0.000 1.158 606 V HA -0.139 3.980 4.120 -0.000 0.000 0.095 606 V C 1.246 177.358 176.094 0.030 0.000 2.466 606 V CA 2.751 65.072 62.300 0.036 0.000 3.327 606 V CB -2.646 29.209 31.823 0.053 0.000 1.301 606 V HN 2.417 nan 8.190 nan 0.000 1.107 607 T N -0.231 114.335 114.554 0.021 0.000 2.819 607 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 607 T C 2.179 176.889 174.700 0.017 0.000 1.013 607 T CA 2.437 64.547 62.100 0.017 0.000 1.159 607 T CB -0.500 68.375 68.868 0.012 0.000 1.007 607 T HN 2.644 nan 8.240 nan 0.000 0.514 608 I N -0.058 120.522 120.570 0.017 0.000 6.450 608 I HA 0.054 4.224 4.170 -0.000 0.000 0.126 608 I C 1.413 177.541 176.117 0.019 0.000 1.777 608 I CA 2.414 63.723 61.300 0.016 0.000 2.236 608 I CB -2.862 35.144 38.000 0.011 0.000 3.397 608 I HN 1.716 nan 8.210 nan 0.000 0.226 609 E N -0.184 120.034 120.200 0.029 0.000 1.954 609 E HA 0.301 4.651 4.350 -0.000 0.000 0.240 609 E C 2.081 178.702 176.600 0.034 0.000 0.886 609 E CA 3.476 59.898 56.400 0.038 0.000 1.118 609 E CB -0.961 28.784 29.700 0.074 0.000 0.804 609 E HN 3.142 nan 8.360 nan 0.000 0.604 610 D N -3.876 116.553 120.400 0.049 0.000 4.192 610 D HA 0.491 5.130 4.640 -0.000 0.000 0.209 610 D C 0.661 176.993 176.300 0.053 0.000 1.336 610 D CA 1.621 55.645 54.000 0.039 0.000 1.076 610 D CB -1.719 39.095 40.800 0.023 0.000 0.691 610 D HN 1.857 nan 8.370 nan 0.000 0.813 611 L N -2.683 118.562 121.223 0.037 0.000 2.902 611 L HA 1.068 5.408 4.340 -0.000 0.000 0.229 611 L C 3.389 180.273 176.870 0.023 0.000 1.324 611 L CA 1.741 56.605 54.840 0.039 0.000 1.230 611 L CB -0.783 41.292 42.059 0.027 0.000 2.134 611 L HN 2.977 nan 8.230 nan 0.000 0.567 612 A N -2.095 120.735 122.820 0.016 0.000 3.716 612 A HA -0.262 4.058 4.320 -0.000 0.000 0.269 612 A C 2.032 179.611 177.584 -0.007 0.000 1.016 612 A CA 4.036 56.075 52.037 0.004 0.000 1.012 612 A CB -2.210 16.791 19.000 0.002 0.000 0.981 612 A HN 2.676 nan 8.150 nan 0.000 0.715 613 R N -1.621 118.875 120.500 -0.007 0.000 2.175 613 R HA 0.630 4.970 4.340 -0.000 0.000 0.202 613 R C 2.664 178.918 176.300 -0.076 0.000 1.018 613 R CA 1.615 57.691 56.100 -0.039 0.000 1.029 613 R CB -1.462 28.816 30.300 -0.037 0.000 0.959 613 R HN 1.863 nan 8.270 nan 0.000 0.480 614 A N 0.926 123.732 122.820 -0.024 0.000 2.131 614 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 614 A C 2.395 179.962 177.584 -0.030 0.000 1.158 614 A CA 1.954 53.981 52.037 -0.017 0.000 0.665 614 A CB -0.676 18.404 19.000 0.134 0.000 0.795 614 A HN 0.745 nan 8.150 nan 0.000 0.460 615 E N -0.664 119.522 120.200 -0.024 0.000 2.047 615 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 615 E C 2.297 178.874 176.600 -0.038 0.000 0.987 615 E CA 2.332 58.719 56.400 -0.022 0.000 0.799 615 E CB -1.087 28.604 29.700 -0.015 0.000 0.752 615 E HN 0.849 nan 8.360 nan 0.000 0.449 616 R N -0.255 120.212 120.500 -0.055 0.000 2.119 616 R HA 0.199 4.539 4.340 -0.000 0.000 0.222 616 R C 2.701 178.953 176.300 -0.079 0.000 1.088 616 R CA 2.038 58.102 56.100 -0.059 0.000 0.984 616 R CB -1.420 28.844 30.300 -0.059 0.000 0.884 616 R HN 0.682 nan 8.270 nan 0.000 0.447 617 R N 0.249 120.675 120.500 -0.123 0.000 2.189 617 R HA 0.216 4.556 4.340 -0.000 0.000 0.218 617 R C 2.247 178.491 176.300 -0.094 0.000 1.074 617 R CA 1.356 57.364 56.100 -0.153 0.000 0.991 617 R CB -1.020 29.094 30.300 -0.310 0.000 0.883 617 R HN 0.361 nan 8.270 nan 0.000 0.457 618 V N 0.233 120.109 119.914 -0.064 0.000 3.541 618 V HA 0.019 4.139 4.120 -0.000 0.000 0.267 618 V C 2.419 178.499 176.094 -0.025 0.000 1.213 618 V CA 1.212 63.494 62.300 -0.030 0.000 1.149 618 V CB -0.477 31.338 31.823 -0.013 0.000 0.822 618 V HN 0.880 nan 8.190 nan 0.000 0.462 619 N N 0.260 118.941 118.700 -0.033 0.000 2.319 619 N HA 0.116 4.856 4.740 -0.000 0.000 0.189 619 N C 1.859 177.353 175.510 -0.025 0.000 1.042 619 N CA 1.379 54.414 53.050 -0.025 0.000 0.879 619 N CB -0.560 37.911 38.487 -0.026 0.000 1.052 619 N HN 0.294 nan 8.380 nan 0.000 0.446 620 V N 0.874 120.768 119.914 -0.034 0.000 2.259 620 V HA 0.372 4.492 4.120 -0.000 0.000 0.229 620 V C 2.416 178.494 176.094 -0.026 0.000 1.012 620 V CA 3.040 65.322 62.300 -0.031 0.000 0.995 620 V CB -1.350 30.449 31.823 -0.040 0.000 0.645 620 V HN 0.878 nan 8.190 nan 0.000 0.468 621 L N -3.011 118.193 121.223 -0.032 0.000 2.895 621 L HA 0.789 5.128 4.340 -0.000 0.000 0.168 621 L C 2.239 179.100 176.870 -0.014 0.000 1.252 621 L CA 2.248 57.075 54.840 -0.020 0.000 1.305 621 L CB -0.598 41.448 42.059 -0.022 0.000 2.208 621 L HN 2.649 nan 8.230 nan 0.000 0.503 622 M N -1.711 117.888 119.600 -0.003 0.000 7.319 622 M HA 0.174 4.654 4.480 -0.000 0.000 0.282 622 M C 1.838 178.145 176.300 0.012 0.000 0.480 622 M CA 2.608 57.915 55.300 0.011 0.000 1.311 622 M CB -2.124 30.480 32.600 0.008 0.000 0.421 622 M HN 2.996 nan 8.290 nan 0.000 0.424 623 G N -0.122 108.683 108.800 0.008 0.000 3.714 623 G HA2 0.706 4.666 3.960 -0.000 0.000 0.259 623 G HA3 0.706 4.666 3.960 -0.000 0.000 0.259 623 G C -0.540 174.364 174.900 0.006 0.000 3.894 623 G CA 1.236 46.341 45.100 0.009 0.000 0.498 623 G HN 2.344 nan 8.290 nan 0.000 0.258 624 D N 0.282 120.683 120.400 0.001 0.000 2.181 624 D HA 0.628 5.268 4.640 -0.000 0.000 0.262 624 D C 1.456 177.757 176.300 0.002 0.000 1.222 624 D CA 0.777 54.777 54.000 0.000 0.000 0.993 624 D CB 0.257 41.055 40.800 -0.004 0.000 1.160 624 D HN 1.071 nan 8.370 nan 0.000 0.528 625 K N -1.491 118.910 120.400 0.001 0.000 2.469 625 K HA 0.665 4.984 4.320 -0.000 0.000 0.201 625 K C 1.842 178.442 176.600 0.001 0.000 1.028 625 K CA 1.492 57.780 56.287 0.002 0.000 1.170 625 K CB -0.776 31.725 32.500 0.001 0.000 0.874 625 K HN 2.331 nan 8.250 nan 0.000 0.507 626 V N -2.445 117.469 119.914 -0.000 0.000 0.466 626 V HA -0.496 3.624 4.120 -0.000 0.000 0.092 626 V C 2.117 178.210 176.094 -0.002 0.000 2.464 626 V CA 3.462 65.762 62.300 -0.001 0.000 3.676 626 V CB -2.229 29.594 31.823 0.000 0.000 0.954 626 V HN 0.845 nan 8.190 nan 0.000 1.001 627 E N 1.012 121.211 120.200 -0.002 0.000 2.065 627 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 627 E C 0.535 177.132 176.600 -0.004 0.000 1.016 627 E CA 2.660 59.059 56.400 -0.002 0.000 0.818 627 E CB -2.324 27.375 29.700 -0.002 0.000 0.749 627 E HN 0.851 nan 8.360 nan 0.000 0.453 628 P HA -0.134 nan 4.420 nan 0.000 0.215 628 P C 2.019 179.315 177.300 -0.008 0.000 1.157 628 P CA 2.887 65.983 63.100 -0.006 0.000 0.868 628 P CB -0.293 31.403 31.700 -0.007 0.000 0.788 629 R N 0.227 120.722 120.500 -0.007 0.000 2.070 629 R HA -0.153 4.186 4.340 -0.000 0.000 0.232 629 R C 2.531 178.827 176.300 -0.007 0.000 1.138 629 R CA 2.809 58.904 56.100 -0.008 0.000 0.936 629 R CB -2.388 27.908 30.300 -0.007 0.000 0.839 629 R HN 0.249 nan 8.270 nan 0.000 0.429 630 R N 0.179 120.676 120.500 -0.005 0.000 2.204 630 R HA -0.197 4.143 4.340 -0.000 0.000 0.253 630 R C 2.760 179.057 176.300 -0.005 0.000 1.172 630 R CA 3.174 59.271 56.100 -0.004 0.000 0.994 630 R CB -1.762 28.536 30.300 -0.003 0.000 0.874 630 R HN 0.861 nan 8.270 nan 0.000 0.462 631 K N -2.181 118.216 120.400 -0.006 0.000 2.166 631 K HA 0.158 4.478 4.320 -0.000 0.000 0.201 631 K C 2.616 179.212 176.600 -0.007 0.000 1.052 631 K CA 1.416 57.699 56.287 -0.006 0.000 0.969 631 K CB -1.425 31.071 32.500 -0.006 0.000 0.761 631 K HN 1.116 nan 8.250 nan 0.000 0.459 632 W N 0.643 121.937 121.300 -0.009 0.000 2.465 632 W HA 0.329 4.989 4.660 -0.000 0.000 0.268 632 W C 2.121 178.634 176.519 -0.010 0.000 1.242 632 W CA 1.249 58.587 57.345 -0.011 0.000 1.248 632 W CB -0.784 28.668 29.460 -0.014 0.000 1.118 632 W HN 0.497 nan 8.180 nan 0.000 0.587 633 I N 1.650 122.215 120.570 -0.008 0.000 3.702 633 I HA 0.548 4.718 4.170 -0.000 0.000 0.305 633 I C 1.430 177.543 176.117 -0.006 0.000 1.346 633 I CA 1.529 62.825 61.300 -0.007 0.000 1.258 633 I CB -1.673 36.324 38.000 -0.006 0.000 1.121 633 I HN 0.508 nan 8.210 nan 0.000 0.437 634 E N -0.266 119.930 120.200 -0.006 0.000 2.400 634 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 634 E C 1.211 177.808 176.600 -0.006 0.000 1.012 634 E CA 0.851 57.248 56.400 -0.006 0.000 0.875 634 E CB -0.572 29.125 29.700 -0.005 0.000 0.859 634 E HN 1.119 nan 8.360 nan 0.000 0.498 635 D N -0.640 119.756 120.400 -0.007 0.000 2.894 635 D HA 0.495 5.135 4.640 -0.000 0.000 0.273 635 D C 0.238 176.534 176.300 -0.007 0.000 1.328 635 D CA 0.556 54.552 54.000 -0.007 0.000 0.845 635 D CB -0.937 39.858 40.800 -0.008 0.000 1.072 635 D HN 0.724 nan 8.370 nan 0.000 0.484 636 N N 0.000 118.696 118.700 -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 -0.006 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