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 3e1y_1_G DATA FIRST_RESID 440 DATA SEQUENCE IRLPIVDKYK DMGTVVLGKL ESGSICKGQQ LVMMPNKHNV EVLGILSDDV DATA SEQUENCE ETDTVAPGEN LKIRLKGIEE EEILPGFILc DPNNLcHSGR TFDAQIVIIE DATA SEQUENCE HKSIICPGYN AVLHIHTCIE EVEITALICL VDKKSGEKSK TRPRFVKQDQ DATA SEQUENCE VCIARLRTAG TICLETFKDF PQMGRFTLRD EGKTIAIGKV LKLVP 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 440 I HA 0.000 nan 4.170 nan 0.000 0.288 440 I C 0.000 175.994 176.117 -0.205 0.000 1.063 440 I CA 0.000 61.187 61.300 -0.188 0.000 1.566 440 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 441 R N 4.684 125.064 120.500 -0.200 0.000 2.651 441 R HA 0.842 5.180 4.340 -0.004 0.000 0.278 441 R C -1.812 174.407 176.300 -0.136 0.000 1.010 441 R CA -0.914 55.074 56.100 -0.187 0.000 0.896 441 R CB 2.526 32.675 30.300 -0.252 0.000 1.211 441 R HN 0.707 nan 8.270 nan 0.000 0.456 442 L N 3.961 125.111 121.223 -0.122 0.000 2.573 442 L HA 0.522 4.860 4.340 -0.004 0.000 0.260 442 L C -2.663 174.146 176.870 -0.102 0.000 0.997 442 L CA -1.567 53.216 54.840 -0.096 0.000 0.890 442 L CB 1.594 43.611 42.059 -0.070 0.000 1.179 442 L HN 0.446 nan 8.230 nan 0.000 0.439 443 P HA 0.274 nan 4.420 nan 0.000 0.275 443 P C -0.805 176.458 177.300 -0.062 0.000 1.270 443 P CA 0.013 63.029 63.100 -0.141 0.000 0.791 443 P CB 0.981 32.548 31.700 -0.221 0.000 1.089 444 I N -0.485 120.066 120.570 -0.031 0.000 2.478 444 I HA 0.172 4.340 4.170 -0.004 0.000 0.287 444 I C 0.901 177.004 176.117 -0.024 0.000 1.042 444 I CA -0.605 60.680 61.300 -0.024 0.000 1.067 444 I CB 2.440 40.435 38.000 -0.008 0.000 1.233 444 I HN 0.013 nan 8.210 nan 0.000 0.431 445 V N 3.649 123.549 119.914 -0.022 0.000 3.379 445 V HA 0.235 4.353 4.120 -0.004 0.000 0.249 445 V C -0.267 175.817 176.094 -0.018 0.000 1.184 445 V CA 1.209 63.504 62.300 -0.008 0.000 1.106 445 V CB 0.495 32.326 31.823 0.013 0.000 0.826 445 V HN 0.786 nan 8.190 nan 0.000 0.465 446 D N -0.303 120.079 120.400 -0.031 0.000 2.596 446 D HA 0.421 5.059 4.640 -0.004 0.000 0.234 446 D C -1.138 175.113 176.300 -0.083 0.000 1.181 446 D CA -0.479 53.507 54.000 -0.024 0.000 0.856 446 D CB 2.137 42.960 40.800 0.039 0.000 1.498 446 D HN 0.110 nan 8.370 nan 0.000 0.446 447 K N 1.958 122.326 120.400 -0.052 0.000 2.464 447 K HA 0.595 4.912 4.320 -0.004 0.000 0.253 447 K C -1.710 174.905 176.600 0.025 0.000 0.933 447 K CA -0.686 55.549 56.287 -0.087 0.000 0.801 447 K CB 1.818 34.288 32.500 -0.051 0.000 1.271 447 K HN 0.632 nan 8.250 nan 0.000 0.430 448 Y N -0.267 120.024 120.300 -0.015 0.000 2.661 448 Y HA 0.331 4.878 4.550 -0.003 0.000 0.339 448 Y C -1.845 174.050 175.900 -0.009 0.000 1.186 448 Y CA -1.305 56.788 58.100 -0.012 0.000 1.137 448 Y CB 0.957 39.411 38.460 -0.011 0.000 1.354 448 Y HN 0.258 nan 8.280 nan 0.000 0.469 449 K N 3.089 123.671 120.400 0.304 0.000 2.299 449 K HA 0.203 4.521 4.320 -0.004 0.000 0.268 449 K C -1.273 175.450 176.600 0.205 0.000 1.075 449 K CA 0.308 56.712 56.287 0.195 0.000 0.936 449 K CB 1.102 33.658 32.500 0.094 0.000 1.228 449 K HN 1.067 nan 8.250 nan 0.000 0.454 450 D N 2.856 123.416 120.400 0.267 0.000 3.066 450 D HA 0.075 4.712 4.640 -0.004 0.000 0.225 450 D C -0.167 176.193 176.300 0.100 0.000 1.397 450 D CA 0.003 54.095 54.000 0.154 0.000 1.344 450 D CB 0.230 41.164 40.800 0.223 0.000 0.934 450 D HN 0.302 nan 8.370 nan 0.000 0.202 451 M N 1.126 120.791 119.600 0.109 0.000 3.561 451 M HA 0.452 4.930 4.480 -0.004 0.000 0.230 451 M C 0.291 176.623 176.300 0.053 0.000 1.387 451 M CA 0.435 55.773 55.300 0.064 0.000 1.570 451 M CB -0.044 32.590 32.600 0.056 0.000 1.057 451 M HN 0.542 nan 8.290 nan 0.000 0.607 452 G N 0.079 108.909 108.800 0.051 0.000 2.488 452 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.237 452 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.237 452 G C -0.340 174.583 174.900 0.038 0.000 1.209 452 G CA -0.493 44.628 45.100 0.035 0.000 0.929 452 G HN 0.388 nan 8.290 nan 0.000 0.578 453 T N 0.626 115.184 114.554 0.008 0.000 2.837 453 T HA 0.604 4.951 4.350 -0.004 0.000 0.285 453 T C 0.037 174.690 174.700 -0.079 0.000 0.984 453 T CA 0.180 62.266 62.100 -0.022 0.000 1.049 453 T CB 1.431 70.280 68.868 -0.032 0.000 0.947 453 T HN 1.090 nan 8.240 nan 0.000 0.472 454 V N 3.442 123.242 119.914 -0.190 0.000 2.962 454 V HA 0.750 4.868 4.120 -0.004 0.000 0.313 454 V C -0.678 175.144 176.094 -0.452 0.000 1.099 454 V CA -0.761 61.318 62.300 -0.370 0.000 0.971 454 V CB 2.369 33.803 31.823 -0.648 0.000 1.028 454 V HN 0.646 nan 8.190 nan 0.000 0.430 455 V N 3.990 123.701 119.914 -0.338 0.000 2.808 455 V HA 0.566 4.683 4.120 -0.004 0.000 0.308 455 V C -1.298 174.687 176.094 -0.181 0.000 1.099 455 V CA -0.467 61.691 62.300 -0.236 0.000 0.920 455 V CB 2.044 33.789 31.823 -0.130 0.000 1.014 455 V HN 0.672 nan 8.190 nan 0.000 0.425 456 L N 3.641 124.783 121.223 -0.135 0.000 2.341 456 L HA 1.008 5.346 4.340 -0.004 0.000 0.278 456 L C 0.429 177.272 176.870 -0.044 0.000 1.005 456 L CA 0.182 54.979 54.840 -0.071 0.000 0.818 456 L CB 1.908 43.948 42.059 -0.032 0.000 1.259 456 L HN 0.850 nan 8.230 nan 0.000 0.418 457 G N 1.192 109.971 108.800 -0.034 0.000 2.646 457 G HA2 0.411 4.369 3.960 -0.004 0.000 0.291 457 G HA3 0.411 4.369 3.960 -0.004 0.000 0.291 457 G C -1.971 172.915 174.900 -0.023 0.000 1.445 457 G CA -0.752 44.331 45.100 -0.028 0.000 0.814 457 G HN 0.347 nan 8.290 nan 0.000 0.495 458 K N 0.850 121.238 120.400 -0.020 0.000 2.201 458 K HA 0.381 4.698 4.320 -0.004 0.000 0.278 458 K C -0.072 176.512 176.600 -0.028 0.000 1.027 458 K CA -0.704 55.574 56.287 -0.016 0.000 0.909 458 K CB 1.150 33.647 32.500 -0.005 0.000 1.062 458 K HN 0.365 nan 8.250 nan 0.000 0.465 459 L N 5.919 127.127 121.223 -0.025 0.000 2.404 459 L HA 0.047 4.385 4.340 -0.004 0.000 0.277 459 L C 0.741 177.595 176.870 -0.027 0.000 1.184 459 L CA -0.001 54.820 54.840 -0.031 0.000 1.013 459 L CB 0.207 42.251 42.059 -0.026 0.000 1.318 459 L HN 0.788 nan 8.230 nan 0.000 0.435 460 E N 1.240 121.418 120.200 -0.037 0.000 2.274 460 E HA -0.039 4.308 4.350 -0.004 0.000 0.194 460 E C 0.430 177.024 176.600 -0.011 0.000 0.996 460 E CA 0.305 56.692 56.400 -0.023 0.000 0.840 460 E CB 0.353 30.032 29.700 -0.036 0.000 0.772 460 E HN 0.493 nan 8.360 nan 0.000 0.491 461 S N -1.203 114.477 115.700 -0.033 0.000 2.583 461 S HA 0.458 4.925 4.470 -0.004 0.000 0.294 461 S C -0.788 173.779 174.600 -0.055 0.000 1.121 461 S CA 0.146 58.332 58.200 -0.025 0.000 0.910 461 S CB 1.038 64.210 63.200 -0.048 0.000 1.102 461 S HN 0.344 nan 8.310 nan 0.000 0.451 462 G N 3.169 111.956 108.800 -0.023 0.000 3.137 462 G HA2 0.010 3.967 3.960 -0.004 0.000 0.686 462 G HA3 0.010 3.967 3.960 -0.004 0.000 0.686 462 G C -0.212 174.669 174.900 -0.031 0.000 0.988 462 G CA -0.264 44.817 45.100 -0.032 0.000 0.789 462 G HN 2.000 nan 8.290 nan 0.000 0.544 463 S N 1.229 116.917 115.700 -0.020 0.000 2.564 463 S HA 0.619 5.086 4.470 -0.004 0.000 0.278 463 S C 0.461 175.046 174.600 -0.025 0.000 1.333 463 S CA -0.052 58.136 58.200 -0.019 0.000 1.048 463 S CB 2.052 65.245 63.200 -0.011 0.000 0.900 463 S HN 1.786 nan 8.310 nan 0.000 0.505 464 I N 1.954 122.509 120.570 -0.024 0.000 2.439 464 I HA 0.450 4.618 4.170 -0.004 0.000 0.285 464 I C -0.786 175.318 176.117 -0.021 0.000 1.021 464 I CA -0.652 60.632 61.300 -0.027 0.000 1.091 464 I CB 0.559 38.539 38.000 -0.032 0.000 1.242 464 I HN 0.744 nan 8.210 nan 0.000 0.439 465 C N 5.562 124.850 119.300 -0.019 0.000 2.403 465 C HA 0.336 4.794 4.460 -0.004 0.000 0.361 465 C C 0.326 175.307 174.990 -0.015 0.000 1.274 465 C CA -0.571 58.438 59.018 -0.015 0.000 2.433 465 C CB 1.069 28.801 27.740 -0.013 0.000 2.323 465 C HN 0.703 nan 8.230 nan 0.000 0.614 466 K N 0.468 120.861 120.400 -0.012 0.000 2.339 466 K HA 0.407 4.725 4.320 -0.004 0.000 0.286 466 K C 0.973 177.567 176.600 -0.010 0.000 1.050 466 K CA 0.990 57.271 56.287 -0.011 0.000 0.956 466 K CB 0.094 32.589 32.500 -0.008 0.000 0.990 466 K HN 1.099 nan 8.250 nan 0.000 0.475 467 G N 2.463 111.256 108.800 -0.011 0.000 2.213 467 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.236 467 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.236 467 G C -0.065 174.828 174.900 -0.012 0.000 0.991 467 G CA -0.327 44.767 45.100 -0.010 0.000 0.629 467 G HN 0.593 nan 8.290 nan 0.000 0.517 468 Q N 1.384 121.176 119.800 -0.015 0.000 2.247 468 Q HA 0.217 4.555 4.340 -0.004 0.000 0.288 468 Q C 0.417 176.406 176.000 -0.018 0.000 1.079 468 Q CA 0.734 56.527 55.803 -0.017 0.000 0.932 468 Q CB 0.529 29.254 28.738 -0.021 0.000 1.133 468 Q HN 0.580 nan 8.270 nan 0.000 0.377 469 Q N 2.748 122.537 119.800 -0.017 0.000 2.271 469 Q HA 0.618 4.956 4.340 -0.004 0.000 0.258 469 Q C -0.794 175.194 176.000 -0.020 0.000 0.936 469 Q CA -0.726 55.068 55.803 -0.015 0.000 0.909 469 Q CB 1.715 30.446 28.738 -0.013 0.000 1.253 469 Q HN 0.434 nan 8.270 nan 0.000 0.440 470 L N 1.437 122.648 121.223 -0.020 0.000 3.546 470 L HA 0.188 4.525 4.340 -0.004 0.000 0.258 470 L C -1.583 175.274 176.870 -0.021 0.000 0.984 470 L CA -0.274 54.550 54.840 -0.027 0.000 1.078 470 L CB 1.896 43.938 42.059 -0.028 0.000 1.801 470 L HN 0.350 nan 8.230 nan 0.000 0.497 471 V N 3.700 123.595 119.914 -0.032 0.000 2.495 471 V HA 0.518 4.635 4.120 -0.004 0.000 0.298 471 V C 0.073 176.143 176.094 -0.040 0.000 1.031 471 V CA -0.408 61.874 62.300 -0.029 0.000 0.871 471 V CB 1.819 33.616 31.823 -0.044 0.000 0.988 471 V HN 0.815 nan 8.190 nan 0.000 0.432 472 M N 5.994 125.575 119.600 -0.032 0.000 3.117 472 M HA 0.379 4.857 4.480 -0.004 0.000 0.292 472 M C -0.202 175.974 176.300 -0.206 0.000 1.357 472 M CA -0.207 55.044 55.300 -0.080 0.000 1.463 472 M CB -0.055 32.501 32.600 -0.073 0.000 1.105 472 M HN 0.532 nan 8.290 nan 0.000 0.553 473 M N 3.716 123.216 119.600 -0.166 0.000 2.240 473 M HA 0.153 4.630 4.480 -0.004 0.000 0.317 473 M C -1.491 174.602 176.300 -0.346 0.000 1.087 473 M CA -1.426 53.757 55.300 -0.196 0.000 1.176 473 M CB -0.128 32.416 32.600 -0.093 0.000 1.439 473 M HN 0.294 nan 8.290 nan 0.000 0.452 474 P HA -0.072 nan 4.420 nan 0.000 0.221 474 P C 0.814 178.003 177.300 -0.186 0.000 1.155 474 P CA 1.234 64.245 63.100 -0.147 0.000 0.812 474 P CB -0.059 31.616 31.700 -0.041 0.000 0.801 475 N N 0.488 119.000 118.700 -0.314 0.000 2.202 475 N HA -0.208 4.530 4.740 -0.004 0.000 0.197 475 N C 0.286 175.728 175.510 -0.114 0.000 0.995 475 N CA 1.392 54.325 53.050 -0.194 0.000 0.894 475 N CB -0.460 37.892 38.487 -0.224 0.000 1.010 475 N HN 0.103 nan 8.380 nan 0.000 0.453 476 K N 0.267 120.594 120.400 -0.122 0.000 6.451 476 K HA -0.180 4.137 4.320 -0.004 0.000 0.695 476 K C -1.713 174.851 176.600 -0.060 0.000 1.739 476 K CA 0.496 56.735 56.287 -0.079 0.000 1.661 476 K CB -1.217 31.238 32.500 -0.075 0.000 1.886 476 K HN 0.315 nan 8.250 nan 0.000 0.334 477 H N 2.875 121.878 119.070 -0.111 0.000 2.771 477 H HA 0.336 4.891 4.556 -0.002 0.000 0.361 477 H C -0.714 174.577 175.328 -0.062 0.000 1.108 477 H CA -0.947 55.049 56.048 -0.087 0.000 1.201 477 H CB 1.271 30.973 29.762 -0.100 0.000 1.681 477 H HN 0.481 nan 8.280 nan 0.000 0.534 478 N N 2.150 120.855 118.700 0.009 0.000 2.420 478 N HA 0.238 4.976 4.740 -0.004 0.000 0.262 478 N C -0.924 174.661 175.510 0.125 0.000 1.144 478 N CA 0.041 53.114 53.050 0.039 0.000 0.952 478 N CB 1.000 39.474 38.487 -0.021 0.000 1.081 478 N HN 0.208 nan 8.380 nan 0.000 0.480 479 V N 1.519 121.474 119.914 0.068 0.000 2.969 479 V HA 0.322 4.439 4.120 -0.004 0.000 0.304 479 V C -1.098 175.004 176.094 0.014 0.000 1.192 479 V CA -0.787 61.541 62.300 0.047 0.000 0.962 479 V CB 2.301 34.144 31.823 0.033 0.000 1.045 479 V HN 0.656 nan 8.190 nan 0.000 0.428 480 E N 3.383 123.587 120.200 0.007 0.000 2.191 480 E HA 0.654 5.002 4.350 -0.004 0.000 0.274 480 E C -1.499 175.096 176.600 -0.008 0.000 0.948 480 E CA -0.593 55.806 56.400 -0.001 0.000 0.802 480 E CB 2.169 31.870 29.700 0.001 0.000 1.137 480 E HN 0.514 nan 8.360 nan 0.000 0.397 481 V N 6.313 126.220 119.914 -0.012 0.000 2.383 481 V HA 0.134 4.251 4.120 -0.004 0.000 0.275 481 V C 0.755 176.842 176.094 -0.012 0.000 1.036 481 V CA 0.076 62.367 62.300 -0.015 0.000 0.889 481 V CB 1.144 32.956 31.823 -0.018 0.000 0.985 481 V HN 0.821 nan 8.190 nan 0.000 0.459 482 L N 3.846 125.062 121.223 -0.012 0.000 2.356 482 L HA 0.542 4.880 4.340 -0.004 0.000 0.193 482 L C 1.094 177.960 176.870 -0.007 0.000 1.087 482 L CA 0.753 55.588 54.840 -0.007 0.000 0.817 482 L CB 0.263 42.319 42.059 -0.005 0.000 1.035 482 L HN 0.740 nan 8.230 nan 0.000 0.482 483 G N 0.302 109.097 108.800 -0.008 0.000 2.732 483 G HA2 0.610 4.568 3.960 -0.004 0.000 0.295 483 G HA3 0.610 4.568 3.960 -0.004 0.000 0.295 483 G C -1.325 173.570 174.900 -0.008 0.000 1.456 483 G CA -0.301 44.795 45.100 -0.005 0.000 1.050 483 G HN -0.053 nan 8.290 nan 0.000 0.525 484 I N 1.880 122.445 120.570 -0.008 0.000 2.354 484 I HA 0.359 4.527 4.170 -0.004 0.000 0.292 484 I C -0.816 175.299 176.117 -0.004 0.000 0.989 484 I CA -0.800 60.494 61.300 -0.010 0.000 1.188 484 I CB 1.992 39.985 38.000 -0.012 0.000 1.342 484 I HN 0.123 nan 8.210 nan 0.000 0.457 485 L N 6.007 127.228 121.223 -0.002 0.000 2.337 485 L HA 0.327 4.664 4.340 -0.004 0.000 0.269 485 L C 0.261 177.132 176.870 0.002 0.000 1.018 485 L CA 0.104 54.946 54.840 0.004 0.000 0.876 485 L CB 1.314 43.381 42.059 0.013 0.000 1.236 485 L HN 0.558 nan 8.230 nan 0.000 0.436 486 S N 1.213 116.913 115.700 0.001 0.000 2.586 486 S HA 0.440 4.907 4.470 -0.004 0.000 0.274 486 S C 0.689 175.292 174.600 0.004 0.000 1.281 486 S CA -0.018 58.182 58.200 0.000 0.000 1.035 486 S CB 0.844 64.043 63.200 -0.002 0.000 0.962 486 S HN 0.812 nan 8.310 nan 0.000 0.512 487 D N 1.625 122.028 120.400 0.005 0.000 4.581 487 D HA -0.234 4.403 4.640 -0.004 0.000 0.261 487 D C 0.521 176.827 176.300 0.010 0.000 0.490 487 D CA 2.677 56.682 54.000 0.007 0.000 1.265 487 D CB -0.883 39.921 40.800 0.006 0.000 0.776 487 D HN 0.714 nan 8.370 nan 0.000 0.351 488 D N -1.732 118.674 120.400 0.010 0.000 3.165 488 D HA 0.195 4.833 4.640 -0.004 0.000 0.264 488 D C 0.447 176.754 176.300 0.011 0.000 1.363 488 D CA 0.780 54.787 54.000 0.012 0.000 1.166 488 D CB -0.057 40.750 40.800 0.012 0.000 1.291 488 D HN 0.194 nan 8.370 nan 0.000 0.390 489 V N 1.571 121.490 119.914 0.009 0.000 4.052 489 V HA 0.032 4.150 4.120 -0.004 0.000 0.299 489 V C 0.489 176.587 176.094 0.007 0.000 1.079 489 V CA 0.700 63.004 62.300 0.007 0.000 1.167 489 V CB 0.053 31.879 31.823 0.005 0.000 1.153 489 V HN 0.398 nan 8.190 nan 0.000 0.479 490 E N 0.097 120.300 120.200 0.005 0.000 2.212 490 E HA 0.699 5.046 4.350 -0.004 0.000 0.270 490 E C -0.474 176.127 176.600 0.001 0.000 0.956 490 E CA -0.599 55.803 56.400 0.004 0.000 0.825 490 E CB 1.656 31.358 29.700 0.005 0.000 1.167 490 E HN 0.785 nan 8.360 nan 0.000 0.400 491 T N -1.288 113.266 114.554 -0.001 0.000 2.716 491 T HA 0.511 4.858 4.350 -0.004 0.000 0.286 491 T C -0.502 174.196 174.700 -0.004 0.000 1.052 491 T CA -0.612 61.487 62.100 -0.002 0.000 1.024 491 T CB 1.213 70.079 68.868 -0.003 0.000 1.349 491 T HN 0.484 nan 8.240 nan 0.000 0.525 492 D N -0.114 120.283 120.400 -0.005 0.000 2.267 492 D HA 0.123 4.761 4.640 -0.004 0.000 0.297 492 D C 0.295 176.591 176.300 -0.007 0.000 1.087 492 D CA 0.308 54.304 54.000 -0.006 0.000 0.864 492 D CB 0.485 41.282 40.800 -0.005 0.000 1.557 492 D HN 0.749 nan 8.370 nan 0.000 0.523 493 T N 0.218 114.768 114.554 -0.006 0.000 3.060 493 T HA 0.498 4.845 4.350 -0.004 0.000 0.367 493 T C -0.425 174.271 174.700 -0.007 0.000 1.229 493 T CA -0.740 61.356 62.100 -0.007 0.000 1.104 493 T CB 1.355 70.220 68.868 -0.005 0.000 1.083 493 T HN -0.082 nan 8.240 nan 0.000 0.524 494 V N 3.335 123.244 119.914 -0.009 0.000 2.398 494 V HA 0.853 4.970 4.120 -0.004 0.000 0.286 494 V C 0.242 176.331 176.094 -0.010 0.000 1.026 494 V CA -0.492 61.803 62.300 -0.009 0.000 0.868 494 V CB 0.454 32.271 31.823 -0.011 0.000 0.982 494 V HN 1.178 nan 8.190 nan 0.000 0.443 495 A N 8.504 131.320 122.820 -0.007 0.000 2.242 495 A HA 0.872 5.189 4.320 -0.004 0.000 0.304 495 A C -2.504 175.076 177.584 -0.006 0.000 1.100 495 A CA -1.755 50.279 52.037 -0.005 0.000 0.860 495 A CB 0.485 19.484 19.000 -0.002 0.000 1.168 495 A HN 0.779 nan 8.150 nan 0.000 0.503 496 P HA 0.308 nan 4.420 nan 0.000 0.271 496 P C 0.530 177.830 177.300 -0.001 0.000 1.233 496 P CA 1.200 64.299 63.100 -0.003 0.000 0.764 496 P CB 0.819 32.522 31.700 0.005 0.000 0.825 497 G N 2.908 111.706 108.800 -0.003 0.000 2.813 497 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.194 497 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.194 497 G C -0.125 174.775 174.900 -0.001 0.000 1.010 497 G CA -0.450 44.650 45.100 -0.000 0.000 0.771 497 G HN 0.511 nan 8.290 nan 0.000 0.485 498 E N 1.192 121.390 120.200 -0.003 0.000 2.366 498 E HA 0.347 4.695 4.350 -0.004 0.000 0.266 498 E C -0.378 176.219 176.600 -0.005 0.000 1.051 498 E CA -0.395 56.003 56.400 -0.003 0.000 0.884 498 E CB 0.692 30.390 29.700 -0.004 0.000 1.006 498 E HN 0.240 nan 8.360 nan 0.000 0.417 499 N N 2.293 120.992 118.700 -0.002 0.000 2.434 499 N HA 0.203 4.941 4.740 -0.004 0.000 0.272 499 N C -1.178 174.331 175.510 -0.003 0.000 1.040 499 N CA -0.362 52.687 53.050 -0.002 0.000 0.956 499 N CB 0.795 39.285 38.487 0.004 0.000 1.108 499 N HN 0.109 nan 8.380 nan 0.000 0.481 500 L N 2.167 123.385 121.223 -0.010 0.000 2.342 500 L HA 0.394 4.731 4.340 -0.004 0.000 0.271 500 L C 0.497 177.356 176.870 -0.018 0.000 1.008 500 L CA -0.431 54.401 54.840 -0.013 0.000 0.818 500 L CB 1.450 43.496 42.059 -0.021 0.000 1.296 500 L HN 0.328 nan 8.230 nan 0.000 0.427 501 K N 3.338 123.728 120.400 -0.016 0.000 2.724 501 K HA 0.420 4.737 4.320 -0.004 0.000 0.198 501 K C -0.651 175.918 176.600 -0.051 0.000 1.099 501 K CA -0.411 55.857 56.287 -0.031 0.000 1.025 501 K CB 0.413 32.923 32.500 0.016 0.000 1.509 501 K HN 0.395 nan 8.250 nan 0.000 0.564 502 I N 1.815 122.346 120.570 -0.065 0.000 2.741 502 I HA -0.039 4.129 4.170 -0.004 0.000 0.288 502 I C 0.774 176.846 176.117 -0.074 0.000 1.192 502 I CA 0.592 61.856 61.300 -0.059 0.000 1.426 502 I CB -0.080 37.886 38.000 -0.056 0.000 1.367 502 I HN 0.275 nan 8.210 nan 0.000 0.563 503 R N 5.289 125.762 120.500 -0.046 0.000 2.265 503 R HA 0.570 4.908 4.340 -0.004 0.000 0.319 503 R C -1.119 175.161 176.300 -0.032 0.000 1.006 503 R CA -0.836 55.241 56.100 -0.038 0.000 0.880 503 R CB 1.361 31.654 30.300 -0.011 0.000 1.077 503 R HN 0.368 nan 8.270 nan 0.000 0.454 504 L N 2.701 123.902 121.223 -0.036 0.000 2.371 504 L HA 0.468 4.806 4.340 -0.004 0.000 0.262 504 L C -0.909 175.951 176.870 -0.017 0.000 1.006 504 L CA -0.527 54.295 54.840 -0.030 0.000 0.818 504 L CB 1.887 43.919 42.059 -0.044 0.000 1.354 504 L HN 0.449 nan 8.230 nan 0.000 0.415 505 K N 1.458 121.853 120.400 -0.010 0.000 2.450 505 K HA 0.788 5.105 4.320 -0.004 0.000 0.257 505 K C -0.854 175.750 176.600 0.006 0.000 0.953 505 K CA -0.418 55.868 56.287 -0.000 0.000 0.844 505 K CB 1.344 33.846 32.500 0.003 0.000 1.103 505 K HN 0.777 nan 8.250 nan 0.000 0.429 506 G N 3.124 111.930 108.800 0.009 0.000 2.680 506 G HA2 0.308 4.266 3.960 -0.004 0.000 0.290 506 G HA3 0.308 4.266 3.960 -0.004 0.000 0.290 506 G C 0.540 175.470 174.900 0.050 0.000 1.355 506 G CA -0.772 44.344 45.100 0.026 0.000 0.903 506 G HN 0.442 nan 8.290 nan 0.000 0.474 507 I N -0.484 120.158 120.570 0.119 0.000 2.163 507 I HA 0.039 4.207 4.170 -0.004 0.000 0.240 507 I C 0.674 176.855 176.117 0.107 0.000 1.081 507 I CA 1.465 62.846 61.300 0.135 0.000 1.353 507 I CB -0.520 37.595 38.000 0.192 0.000 1.054 507 I HN 0.376 nan 8.210 nan 0.000 0.407 508 E N 1.379 121.646 120.200 0.112 0.000 2.316 508 E HA 0.191 4.538 4.350 -0.004 0.000 0.254 508 E C -0.072 176.518 176.600 -0.018 0.000 0.902 508 E CA -0.143 56.287 56.400 0.050 0.000 0.801 508 E CB 1.795 31.544 29.700 0.081 0.000 1.270 508 E HN 0.128 nan 8.360 nan 0.000 0.414 509 E N 1.432 121.624 120.200 -0.013 0.000 2.476 509 E HA -0.035 4.313 4.350 -0.004 0.000 0.199 509 E C 1.338 177.929 176.600 -0.015 0.000 1.021 509 E CA 0.305 56.686 56.400 -0.031 0.000 0.907 509 E CB 0.561 30.248 29.700 -0.021 0.000 0.974 509 E HN 0.631 nan 8.360 nan 0.000 0.489 510 E N 1.338 121.538 120.200 0.001 0.000 2.015 510 E HA -0.128 4.220 4.350 -0.004 0.000 0.191 510 E C 0.602 177.207 176.600 0.008 0.000 0.991 510 E CA 0.861 57.266 56.400 0.009 0.000 0.802 510 E CB -0.458 29.252 29.700 0.015 0.000 0.759 510 E HN 0.006 nan 8.360 nan 0.000 0.447 511 E N 1.348 121.558 120.200 0.016 0.000 2.323 511 E HA 0.109 4.456 4.350 -0.004 0.000 0.313 511 E C -0.612 176.030 176.600 0.069 0.000 1.236 511 E CA -0.105 56.317 56.400 0.037 0.000 1.333 511 E CB -0.338 29.395 29.700 0.056 0.000 1.138 511 E HN 0.402 nan 8.360 nan 0.000 0.492 512 I N 1.444 122.035 120.570 0.036 0.000 2.389 512 I HA 0.322 4.490 4.170 -0.004 0.000 0.288 512 I C -1.453 174.570 176.117 -0.156 0.000 0.999 512 I CA -1.128 60.213 61.300 0.069 0.000 1.129 512 I CB 0.789 38.821 38.000 0.052 0.000 1.288 512 I HN 0.125 nan 8.210 nan 0.000 0.444 513 L N 9.976 130.847 121.223 -0.586 0.000 2.317 513 L HA 0.677 5.015 4.340 -0.004 0.000 0.281 513 L C -2.273 174.174 176.870 -0.704 0.000 1.024 513 L CA -2.072 52.341 54.840 -0.713 0.000 0.810 513 L CB 1.465 43.003 42.059 -0.869 0.000 1.240 513 L HN 0.448 nan 8.230 nan 0.000 0.427 514 P HA 0.237 nan 4.420 nan 0.000 0.265 514 P C 0.347 177.517 177.300 -0.217 0.000 1.222 514 P CA 0.472 63.441 63.100 -0.219 0.000 0.767 514 P CB 0.801 32.432 31.700 -0.116 0.000 0.801 515 G N 2.521 111.244 108.800 -0.129 0.000 2.485 515 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.181 515 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.181 515 G C -0.298 174.727 174.900 0.208 0.000 0.999 515 G CA -0.569 44.555 45.100 0.040 0.000 0.721 515 G HN 0.310 nan 8.290 nan 0.000 0.486 516 F N 2.686 122.660 119.950 0.039 0.000 2.443 516 F HA 0.563 5.089 4.527 -0.001 0.000 0.353 516 F C 1.339 177.111 175.800 -0.047 0.000 1.101 516 F CA -1.965 56.040 58.000 0.008 0.000 1.226 516 F CB 0.592 39.582 39.000 -0.016 0.000 1.140 516 F HN 0.230 nan 8.300 nan 0.000 0.557 517 I N 1.858 122.493 120.570 0.109 0.000 2.342 517 I HA 0.282 4.450 4.170 -0.004 0.000 0.291 517 I C -0.013 176.100 176.117 -0.006 0.000 1.010 517 I CA -0.869 60.410 61.300 -0.036 0.000 1.308 517 I CB 0.698 38.615 38.000 -0.139 0.000 1.400 517 I HN 0.345 nan 8.210 nan 0.000 0.488 518 L N 5.837 127.052 121.223 -0.014 0.000 3.374 518 L HA -0.214 4.124 4.340 -0.004 0.000 0.354 518 L C 0.042 176.862 176.870 -0.082 0.000 0.900 518 L CA 0.388 55.198 54.840 -0.050 0.000 0.918 518 L CB -1.261 40.771 42.059 -0.045 0.000 1.487 518 L HN 0.833 nan 8.230 nan 0.000 0.578 519 c N 1.618 120.168 118.600 -0.085 0.000 3.188 519 c HA 0.484 5.052 4.570 -0.004 0.000 0.379 519 c C 0.419 174.454 174.090 -0.092 0.000 2.263 519 c CA -0.715 55.549 56.329 -0.108 0.000 1.616 519 c CB 1.692 44.128 42.510 -0.123 0.000 2.632 519 c HN 0.696 nan 8.230 nan 0.000 0.488 520 D N 0.210 120.548 120.400 -0.102 0.000 2.253 520 D HA 0.379 5.017 4.640 -0.004 0.000 0.249 520 D C -1.655 174.605 176.300 -0.068 0.000 1.049 520 D CA -1.009 52.942 54.000 -0.082 0.000 0.929 520 D CB 1.252 41.997 40.800 -0.091 0.000 1.176 520 D HN 0.115 nan 8.370 nan 0.000 0.437 521 P HA -0.189 nan 4.420 nan 0.000 0.206 521 P C -0.397 176.877 177.300 -0.043 0.000 1.142 521 P CA 1.094 64.168 63.100 -0.043 0.000 0.946 521 P CB -0.018 31.661 31.700 -0.034 0.000 0.777 522 N N -3.972 114.705 118.700 -0.039 0.000 6.375 522 N HA -0.145 4.593 4.740 -0.004 0.000 0.405 522 N C -1.147 174.332 175.510 -0.051 0.000 1.046 522 N CA 0.470 53.496 53.050 -0.039 0.000 1.948 522 N CB -1.706 36.758 38.487 -0.038 0.000 0.724 522 N HN -0.080 nan 8.380 nan 0.000 0.508 523 N N 0.924 119.595 118.700 -0.050 0.000 2.328 523 N HA 0.080 4.818 4.740 -0.004 0.000 0.290 523 N C 0.091 175.538 175.510 -0.105 0.000 1.355 523 N CA 0.646 53.658 53.050 -0.064 0.000 1.009 523 N CB -0.934 37.525 38.487 -0.048 0.000 1.426 523 N HN 0.486 nan 8.380 nan 0.000 0.488 524 L N -0.364 120.788 121.223 -0.118 0.000 2.836 524 L HA 0.722 5.060 4.340 -0.004 0.000 0.216 524 L C 0.045 176.780 176.870 -0.225 0.000 1.861 524 L CA -0.810 53.939 54.840 -0.151 0.000 2.145 524 L CB -0.128 41.865 42.059 -0.111 0.000 2.671 524 L HN 0.153 nan 8.230 nan 0.000 0.594 525 c N -0.938 117.537 118.600 -0.209 0.000 2.529 525 c HA 0.611 5.179 4.570 -0.004 0.000 0.329 525 c C 0.019 174.004 174.090 -0.175 0.000 1.194 525 c CA -0.611 55.558 56.329 -0.266 0.000 1.779 525 c CB 0.574 42.970 42.510 -0.191 0.000 2.322 525 c HN 0.585 nan 8.230 nan 0.000 0.500 526 H N 1.133 120.194 119.070 -0.015 0.000 2.745 526 H HA 0.454 5.007 4.556 -0.005 0.000 0.373 526 H C 0.294 175.629 175.328 0.012 0.000 1.226 526 H CA 0.579 56.630 56.048 0.004 0.000 1.435 526 H CB 0.759 30.533 29.762 0.018 0.000 1.461 526 H HN 0.848 nan 8.280 nan 0.000 0.616 527 S N -0.531 115.268 115.700 0.164 0.000 2.537 527 S HA 0.744 5.212 4.470 -0.004 0.000 0.270 527 S C -0.035 174.617 174.600 0.088 0.000 1.142 527 S CA -0.365 57.896 58.200 0.102 0.000 0.870 527 S CB 2.597 65.835 63.200 0.063 0.000 1.112 527 S HN 0.960 nan 8.310 nan 0.000 0.466 528 G N 0.604 109.456 108.800 0.087 0.000 2.634 528 G HA2 0.617 4.575 3.960 -0.004 0.000 0.309 528 G HA3 0.617 4.575 3.960 -0.004 0.000 0.309 528 G C -0.445 174.517 174.900 0.103 0.000 1.299 528 G CA -0.580 44.573 45.100 0.089 0.000 0.798 528 G HN 0.868 nan 8.290 nan 0.000 0.490 529 R N -1.071 119.492 120.500 0.105 0.000 2.555 529 R HA 0.262 4.600 4.340 -0.004 0.000 0.312 529 R C -0.642 175.696 176.300 0.065 0.000 0.938 529 R CA 0.340 56.492 56.100 0.086 0.000 1.112 529 R CB 0.541 30.865 30.300 0.041 0.000 1.535 529 R HN 0.444 nan 8.270 nan 0.000 0.525 530 T N 1.815 116.431 114.554 0.103 0.000 2.993 530 T HA 0.631 4.979 4.350 -0.004 0.000 0.312 530 T C -1.228 173.536 174.700 0.107 0.000 1.115 530 T CA -0.513 61.569 62.100 -0.030 0.000 1.027 530 T CB 1.407 70.248 68.868 -0.045 0.000 1.116 530 T HN 0.224 nan 8.240 nan 0.000 0.464 531 F N -0.803 119.121 119.950 -0.043 0.000 2.693 531 F HA 0.740 5.264 4.527 -0.005 0.000 0.309 531 F C -1.562 174.222 175.800 -0.026 0.000 1.129 531 F CA -1.187 56.793 58.000 -0.034 0.000 0.948 531 F CB 1.016 39.990 39.000 -0.043 0.000 1.315 531 F HN 0.242 nan 8.300 nan 0.000 0.447 532 D N 1.230 121.748 120.400 0.196 0.000 2.181 532 D HA 0.758 5.396 4.640 -0.004 0.000 0.248 532 D C -0.689 175.760 176.300 0.249 0.000 1.020 532 D CA -0.064 54.015 54.000 0.131 0.000 0.891 532 D CB 2.029 42.881 40.800 0.086 0.000 1.187 532 D HN 1.010 nan 8.370 nan 0.000 0.443 533 A N 1.290 124.244 122.820 0.223 0.000 2.608 533 A HA 0.379 4.696 4.320 -0.004 0.000 0.292 533 A C -1.176 176.539 177.584 0.219 0.000 1.066 533 A CA -0.746 51.471 52.037 0.299 0.000 0.676 533 A CB 1.462 20.792 19.000 0.551 0.000 1.277 533 A HN 0.434 nan 8.150 nan 0.000 0.413 534 Q N 1.117 121.019 119.800 0.169 0.000 2.337 534 Q HA 0.599 4.937 4.340 -0.004 0.000 0.255 534 Q C -1.171 174.865 176.000 0.061 0.000 0.997 534 Q CA 0.041 55.886 55.803 0.070 0.000 0.925 534 Q CB 0.263 28.994 28.738 -0.012 0.000 1.212 534 Q HN 0.593 nan 8.270 nan 0.000 0.436 535 I N 3.411 124.020 120.570 0.065 0.000 2.562 535 I HA 0.348 4.516 4.170 -0.004 0.000 0.301 535 I C -0.727 175.381 176.117 -0.016 0.000 1.003 535 I CA -1.028 60.295 61.300 0.039 0.000 1.127 535 I CB 2.159 40.233 38.000 0.122 0.000 1.304 535 I HN 0.407 nan 8.210 nan 0.000 0.446 536 V N 7.515 127.402 119.914 -0.044 0.000 2.383 536 V HA 0.317 4.434 4.120 -0.004 0.000 0.264 536 V C -0.061 176.017 176.094 -0.026 0.000 1.001 536 V CA -0.651 61.625 62.300 -0.040 0.000 0.828 536 V CB 0.525 32.314 31.823 -0.058 0.000 1.069 536 V HN 0.436 nan 8.190 nan 0.000 0.451 537 I N 7.045 127.611 120.570 -0.007 0.000 3.192 537 I HA -0.113 4.054 4.170 -0.004 0.000 0.314 537 I C 0.909 177.033 176.117 0.012 0.000 1.243 537 I CA 1.299 62.608 61.300 0.014 0.000 1.404 537 I CB -1.102 36.922 38.000 0.039 0.000 1.374 537 I HN 0.627 nan 8.210 nan 0.000 0.522 538 I N 4.469 125.042 120.570 0.005 0.000 5.119 538 I HA 0.406 4.573 4.170 -0.004 0.000 0.164 538 I C 0.329 176.461 176.117 0.025 0.000 1.062 538 I CA -0.867 60.438 61.300 0.009 0.000 1.870 538 I CB -0.026 37.968 38.000 -0.010 0.000 1.333 538 I HN 0.253 nan 8.210 nan 0.000 0.466 539 E N 1.697 121.903 120.200 0.010 0.000 2.166 539 E HA 0.083 4.431 4.350 -0.004 0.000 0.279 539 E C 0.110 176.726 176.600 0.027 0.000 1.095 539 E CA -0.112 56.306 56.400 0.029 0.000 0.888 539 E CB 0.487 30.195 29.700 0.012 0.000 1.041 539 E HN 0.372 nan 8.360 nan 0.000 0.414 540 H N 3.640 122.717 119.070 0.013 0.000 3.170 540 H HA 0.065 4.618 4.556 -0.004 0.000 0.308 540 H C -0.042 175.305 175.328 0.033 0.000 1.006 540 H CA 1.109 57.171 56.048 0.024 0.000 1.145 540 H CB 0.498 30.267 29.762 0.012 0.000 1.647 540 H HN 0.279 nan 8.280 nan 0.000 0.883 541 K N 0.522 121.107 120.400 0.308 0.000 2.621 541 K HA 0.238 4.556 4.320 -0.004 0.000 0.233 541 K C -0.310 176.321 176.600 0.051 0.000 0.972 541 K CA -0.209 56.231 56.287 0.256 0.000 0.988 541 K CB 2.080 34.650 32.500 0.115 0.000 1.187 541 K HN 0.382 nan 8.250 nan 0.000 0.471 542 S N 2.277 117.742 115.700 -0.392 0.000 4.585 542 S HA 0.480 4.948 4.470 -0.004 0.000 0.155 542 S C 0.151 174.430 174.600 -0.535 0.000 0.954 542 S CA -0.373 57.603 58.200 -0.374 0.000 1.213 542 S CB 0.466 63.579 63.200 -0.144 0.000 1.901 542 S HN 0.271 nan 8.310 nan 0.000 0.805 543 I N 0.953 121.110 120.570 -0.688 0.000 3.191 543 I HA 0.563 4.731 4.170 -0.004 0.000 0.313 543 I C -1.567 174.405 176.117 -0.240 0.000 1.193 543 I CA -0.926 60.145 61.300 -0.382 0.000 0.968 543 I CB 2.161 40.068 38.000 -0.154 0.000 1.262 543 I HN 0.438 nan 8.210 nan 0.000 0.456 544 I N 2.901 123.422 120.570 -0.081 0.000 2.548 544 I HA 0.314 4.481 4.170 -0.004 0.000 0.287 544 I C -0.354 175.789 176.117 0.042 0.000 1.103 544 I CA -0.385 60.857 61.300 -0.097 0.000 1.049 544 I CB 2.025 39.825 38.000 -0.333 0.000 1.232 544 I HN 0.720 nan 8.210 nan 0.000 0.429 545 C N 5.181 124.541 119.300 0.101 0.000 2.668 545 C HA 0.757 5.215 4.460 -0.004 0.000 0.355 545 C C -2.470 172.592 174.990 0.121 0.000 1.277 545 C CA -2.384 56.709 59.018 0.125 0.000 1.787 545 C CB 1.581 29.412 27.740 0.152 0.000 2.233 545 C HN 0.473 nan 8.230 nan 0.000 0.495 546 P HA 0.218 nan 4.420 nan 0.000 0.263 546 P C 0.920 178.278 177.300 0.098 0.000 1.162 546 P CA 2.478 65.627 63.100 0.082 0.000 0.758 546 P CB -0.041 31.692 31.700 0.055 0.000 0.773 547 G N 1.260 110.117 108.800 0.096 0.000 2.176 547 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.232 547 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.232 547 G C -0.148 174.821 174.900 0.115 0.000 0.986 547 G CA 0.003 45.151 45.100 0.080 0.000 0.643 547 G HN 0.645 nan 8.290 nan 0.000 0.522 548 Y N 1.628 121.945 120.300 0.028 0.000 2.336 548 Y HA 0.572 5.120 4.550 -0.004 0.000 0.331 548 Y C 0.387 176.302 175.900 0.025 0.000 1.211 548 Y CA 0.243 58.366 58.100 0.039 0.000 1.346 548 Y CB 0.591 39.091 38.460 0.067 0.000 1.271 548 Y HN 0.230 nan 8.280 nan 0.000 0.538 549 N N 2.671 121.054 118.700 -0.527 0.000 2.272 549 N HA 0.816 5.553 4.740 -0.004 0.000 0.305 549 N C -1.701 173.508 175.510 -0.502 0.000 1.103 549 N CA -0.378 52.462 53.050 -0.350 0.000 0.791 549 N CB 1.957 40.311 38.487 -0.221 0.000 1.356 549 N HN 0.812 nan 8.380 nan 0.000 0.486 550 A N 0.449 123.172 122.820 -0.162 0.000 2.564 550 A HA 0.563 4.881 4.320 -0.004 0.000 0.291 550 A C -1.536 176.059 177.584 0.019 0.000 1.102 550 A CA -0.501 51.504 52.037 -0.052 0.000 0.660 550 A CB 0.644 19.731 19.000 0.145 0.000 1.283 550 A HN 0.365 nan 8.150 nan 0.000 0.430 551 V N 0.868 120.817 119.914 0.059 0.000 2.567 551 V HA 0.559 4.676 4.120 -0.004 0.000 0.289 551 V C -0.103 176.080 176.094 0.149 0.000 1.049 551 V CA -0.093 62.249 62.300 0.070 0.000 0.969 551 V CB 1.179 33.050 31.823 0.079 0.000 0.995 551 V HN 0.936 nan 8.190 nan 0.000 0.471 552 L N 4.537 125.818 121.223 0.096 0.000 2.346 552 L HA 0.663 5.000 4.340 -0.004 0.000 0.274 552 L C -0.695 176.230 176.870 0.091 0.000 1.007 552 L CA -0.194 54.757 54.840 0.185 0.000 0.818 552 L CB 1.772 43.909 42.059 0.129 0.000 1.284 552 L HN 0.644 nan 8.230 nan 0.000 0.424 553 H N 5.847 125.002 119.070 0.141 0.000 2.587 553 H HA 0.403 4.957 4.556 -0.004 0.000 0.325 553 H C 0.161 175.555 175.328 0.111 0.000 1.012 553 H CA -0.423 55.677 56.048 0.088 0.000 1.213 553 H CB 2.243 32.054 29.762 0.083 0.000 1.431 553 H HN 0.732 nan 8.280 nan 0.000 0.492 554 I N 1.605 122.199 120.570 0.041 0.000 3.039 554 I HA -0.029 4.139 4.170 -0.004 0.000 0.270 554 I C 0.756 176.848 176.117 -0.043 0.000 1.150 554 I CA 0.350 61.633 61.300 -0.028 0.000 1.448 554 I CB 0.265 38.102 38.000 -0.271 0.000 1.197 554 I HN 0.595 nan 8.210 nan 0.000 0.450 555 H N -1.893 117.241 119.070 0.108 0.000 4.405 555 H HA 0.155 4.708 4.556 -0.004 0.000 0.433 555 H C 1.103 176.480 175.328 0.081 0.000 1.169 555 H CA 0.224 56.326 56.048 0.089 0.000 0.658 555 H CB -0.857 28.939 29.762 0.055 0.000 1.027 555 H HN -0.169 nan 8.280 nan 0.000 0.772 556 T N -0.442 114.338 114.554 0.377 0.000 3.202 556 T HA -0.042 4.305 4.350 -0.004 0.000 0.267 556 T C 0.646 175.431 174.700 0.143 0.000 1.183 556 T CA 0.542 62.761 62.100 0.199 0.000 1.055 556 T CB -1.978 66.960 68.868 0.116 0.000 0.898 556 T HN 0.685 nan 8.240 nan 0.000 0.555 557 C N 1.289 120.662 119.300 0.121 0.000 2.341 557 C HA 0.898 5.356 4.460 -0.004 0.000 0.338 557 C C 0.268 175.153 174.990 -0.174 0.000 1.257 557 C CA -2.182 56.812 59.018 -0.039 0.000 1.883 557 C CB -0.369 27.303 27.740 -0.113 0.000 2.334 557 C HN 0.615 nan 8.230 nan 0.000 0.524 558 I N -0.335 120.093 120.570 -0.236 0.000 3.217 558 I HA 1.019 5.186 4.170 -0.004 0.000 0.308 558 I C -0.470 175.526 176.117 -0.203 0.000 1.091 558 I CA -0.722 60.337 61.300 -0.401 0.000 1.013 558 I CB 1.646 39.401 38.000 -0.408 0.000 1.250 558 I HN 0.866 nan 8.210 nan 0.000 0.496 559 E N 0.909 121.012 120.200 -0.161 0.000 3.086 559 E HA 0.190 4.538 4.350 -0.004 0.000 0.312 559 E C -1.575 174.997 176.600 -0.045 0.000 1.147 559 E CA -0.436 55.918 56.400 -0.076 0.000 0.914 559 E CB 0.430 30.101 29.700 -0.048 0.000 1.154 559 E HN 0.788 nan 8.360 nan 0.000 0.475 560 E N 1.335 121.516 120.200 -0.032 0.000 2.442 560 E HA 0.432 4.779 4.350 -0.004 0.000 0.262 560 E C -1.182 175.405 176.600 -0.021 0.000 1.004 560 E CA 0.280 56.665 56.400 -0.026 0.000 0.928 560 E CB 1.023 30.707 29.700 -0.026 0.000 0.937 560 E HN 0.360 nan 8.360 nan 0.000 0.446 561 V N 3.569 123.469 119.914 -0.023 0.000 2.969 561 V HA 0.369 4.487 4.120 -0.004 0.000 0.304 561 V C -1.669 174.407 176.094 -0.029 0.000 1.192 561 V CA -0.627 61.653 62.300 -0.033 0.000 0.962 561 V CB 2.073 33.877 31.823 -0.032 0.000 1.045 561 V HN 0.825 nan 8.190 nan 0.000 0.428 562 E N 5.074 125.249 120.200 -0.042 0.000 2.216 562 E HA 0.453 4.800 4.350 -0.004 0.000 0.260 562 E C -0.803 175.785 176.600 -0.019 0.000 0.880 562 E CA -0.896 55.497 56.400 -0.011 0.000 0.765 562 E CB 1.517 31.204 29.700 -0.020 0.000 1.174 562 E HN 0.727 nan 8.360 nan 0.000 0.417 563 I N 3.258 123.856 120.570 0.046 0.000 2.460 563 I HA 0.082 4.249 4.170 -0.004 0.000 0.297 563 I C 1.462 177.583 176.117 0.007 0.000 1.139 563 I CA -0.184 61.121 61.300 0.009 0.000 1.340 563 I CB 0.239 38.276 38.000 0.061 0.000 1.444 563 I HN 0.499 nan 8.210 nan 0.000 0.557 564 T N 2.736 117.267 114.554 -0.038 0.000 2.643 564 T HA 0.093 4.441 4.350 -0.004 0.000 0.264 564 T C 0.830 175.526 174.700 -0.007 0.000 1.045 564 T CA 0.782 62.867 62.100 -0.025 0.000 1.155 564 T CB -0.173 68.666 68.868 -0.047 0.000 0.863 564 T HN 0.795 nan 8.240 nan 0.000 0.420 565 A N 0.986 123.796 122.820 -0.016 0.000 2.475 565 A HA 0.670 4.987 4.320 -0.004 0.000 0.301 565 A C -1.335 176.246 177.584 -0.005 0.000 1.059 565 A CA -1.248 50.786 52.037 -0.004 0.000 0.710 565 A CB 1.287 20.283 19.000 -0.007 0.000 1.288 565 A HN 0.559 nan 8.150 nan 0.000 0.408 566 L N 1.301 122.526 121.223 0.002 0.000 2.307 566 L HA 0.632 4.970 4.340 -0.004 0.000 0.284 566 L C 0.436 177.301 176.870 -0.009 0.000 1.023 566 L CA -0.472 54.367 54.840 -0.002 0.000 0.810 566 L CB -0.190 41.868 42.059 -0.002 0.000 1.231 566 L HN 0.565 nan 8.230 nan 0.000 0.423 567 I N -0.074 120.492 120.570 -0.007 0.000 3.691 567 I HA 0.162 4.329 4.170 -0.004 0.000 0.226 567 I C 0.456 176.562 176.117 -0.018 0.000 1.020 567 I CA 0.389 61.684 61.300 -0.008 0.000 1.479 567 I CB -0.418 37.582 38.000 0.000 0.000 1.350 567 I HN 0.572 nan 8.210 nan 0.000 0.438 568 C N 1.604 120.895 119.300 -0.015 0.000 2.411 568 C HA 0.550 5.007 4.460 -0.004 0.000 0.330 568 C C 0.360 175.332 174.990 -0.031 0.000 1.224 568 C CA -0.605 58.398 59.018 -0.024 0.000 1.770 568 C CB 1.554 29.285 27.740 -0.016 0.000 2.297 568 C HN 0.330 nan 8.230 nan 0.000 0.507 569 L N 3.766 124.962 121.223 -0.046 0.000 2.328 569 L HA 0.391 4.728 4.340 -0.004 0.000 0.280 569 L C 0.174 177.018 176.870 -0.044 0.000 1.111 569 L CA 0.020 54.827 54.840 -0.055 0.000 0.909 569 L CB 0.410 42.418 42.059 -0.085 0.000 1.277 569 L HN 0.677 nan 8.230 nan 0.000 0.433 570 V N 4.932 124.826 119.914 -0.034 0.000 2.450 570 V HA 0.069 4.186 4.120 -0.004 0.000 0.281 570 V C 0.373 176.447 176.094 -0.034 0.000 1.019 570 V CA -0.249 62.033 62.300 -0.030 0.000 1.062 570 V CB 0.821 32.628 31.823 -0.026 0.000 0.979 570 V HN 0.743 nan 8.190 nan 0.000 0.477 571 D N 4.995 125.376 120.400 -0.032 0.000 2.360 571 D HA 0.170 4.808 4.640 -0.004 0.000 0.242 571 D C 0.715 176.998 176.300 -0.028 0.000 1.184 571 D CA -0.101 53.881 54.000 -0.030 0.000 0.930 571 D CB 1.511 42.294 40.800 -0.027 0.000 1.161 571 D HN 0.648 nan 8.370 nan 0.000 0.447 572 K N -0.035 120.349 120.400 -0.026 0.000 2.404 572 K HA 0.030 4.348 4.320 -0.004 0.000 0.194 572 K C -0.019 176.569 176.600 -0.021 0.000 1.023 572 K CA 0.054 56.326 56.287 -0.025 0.000 1.094 572 K CB 0.039 32.525 32.500 -0.024 0.000 0.841 572 K HN 0.285 nan 8.250 nan 0.000 0.523 573 K N 0.449 120.837 120.400 -0.020 0.000 2.349 573 K HA 0.164 4.481 4.320 -0.004 0.000 0.288 573 K C 0.122 176.712 176.600 -0.016 0.000 1.058 573 K CA 0.026 56.303 56.287 -0.017 0.000 0.953 573 K CB 1.260 33.751 32.500 -0.016 0.000 0.997 573 K HN -0.089 nan 8.250 nan 0.000 0.477 574 S N 3.132 118.823 115.700 -0.014 0.000 3.365 574 S HA -0.220 4.247 4.470 -0.004 0.000 0.377 574 S C 1.068 175.660 174.600 -0.014 0.000 1.043 574 S CA 1.232 59.424 58.200 -0.013 0.000 1.101 574 S CB -1.800 61.394 63.200 -0.011 0.000 0.900 574 S HN 1.581 nan 8.310 nan 0.000 0.480 575 G N -0.201 108.588 108.800 -0.018 0.000 2.168 575 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.257 575 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.257 575 G C -0.293 174.597 174.900 -0.018 0.000 0.997 575 G CA 0.468 45.557 45.100 -0.019 0.000 0.708 575 G HN 0.674 nan 8.290 nan 0.000 0.520 576 E N 0.865 121.054 120.200 -0.017 0.000 2.351 576 E HA 0.189 4.537 4.350 -0.004 0.000 0.266 576 E C 1.115 177.704 176.600 -0.019 0.000 1.031 576 E CA 0.245 56.636 56.400 -0.016 0.000 0.911 576 E CB 0.443 30.134 29.700 -0.016 0.000 0.986 576 E HN 0.505 nan 8.360 nan 0.000 0.446 577 K N 1.029 121.419 120.400 -0.016 0.000 2.188 577 K HA 0.034 4.351 4.320 -0.004 0.000 0.246 577 K C 0.968 177.556 176.600 -0.021 0.000 1.026 577 K CA -0.116 56.161 56.287 -0.017 0.000 0.871 577 K CB 0.489 32.982 32.500 -0.012 0.000 1.042 577 K HN 0.362 nan 8.250 nan 0.000 0.509 578 S N -0.054 115.632 115.700 -0.024 0.000 2.298 578 S HA 0.151 4.618 4.470 -0.004 0.000 0.245 578 S C 0.484 175.069 174.600 -0.024 0.000 1.230 578 S CA 0.369 58.551 58.200 -0.030 0.000 1.009 578 S CB 0.460 63.636 63.200 -0.040 0.000 1.019 578 S HN 0.566 nan 8.310 nan 0.000 0.459 579 K N -0.652 119.733 120.400 -0.026 0.000 2.755 579 K HA 0.227 4.545 4.320 -0.004 0.000 0.214 579 K C -0.104 176.484 176.600 -0.020 0.000 1.572 579 K CA 0.432 56.707 56.287 -0.020 0.000 1.020 579 K CB -0.259 32.230 32.500 -0.018 0.000 1.905 579 K HN 0.720 nan 8.250 nan 0.000 0.467 580 T N 0.248 114.787 114.554 -0.025 0.000 2.934 580 T HA 0.431 4.779 4.350 -0.004 0.000 0.283 580 T C -0.105 174.575 174.700 -0.032 0.000 1.005 580 T CA -0.921 61.165 62.100 -0.023 0.000 1.041 580 T CB 1.261 70.117 68.868 -0.020 0.000 1.042 580 T HN -0.019 nan 8.240 nan 0.000 0.505 581 R N 2.290 122.775 120.500 -0.025 0.000 2.489 581 R HA 0.303 4.640 4.340 -0.004 0.000 0.287 581 R C -2.252 174.023 176.300 -0.043 0.000 1.053 581 R CA -1.142 54.940 56.100 -0.030 0.000 1.036 581 R CB -0.135 30.156 30.300 -0.015 0.000 0.966 581 R HN 0.546 nan 8.270 nan 0.000 0.432 582 P HA 0.223 nan 4.420 nan 0.000 0.278 582 P C 0.124 177.396 177.300 -0.047 0.000 1.258 582 P CA -0.658 62.372 63.100 -0.118 0.000 0.811 582 P CB 0.831 32.387 31.700 -0.239 0.000 1.063 583 R N 0.684 121.196 120.500 0.020 0.000 2.119 583 R HA 0.136 4.474 4.340 -0.004 0.000 0.222 583 R C 0.761 177.182 176.300 0.202 0.000 1.088 583 R CA 1.040 57.222 56.100 0.137 0.000 0.984 583 R CB -0.749 29.690 30.300 0.231 0.000 0.884 583 R HN 0.631 nan 8.270 nan 0.000 0.447 584 F N -2.843 117.098 119.950 -0.016 0.000 2.613 584 F HA 0.663 5.188 4.527 -0.004 0.000 0.314 584 F C -0.929 174.850 175.800 -0.035 0.000 1.075 584 F CA -1.605 56.379 58.000 -0.027 0.000 0.945 584 F CB 1.646 40.627 39.000 -0.033 0.000 1.310 584 F HN -0.318 nan 8.300 nan 0.000 0.467 585 V N 3.430 123.365 119.914 0.034 0.000 2.409 585 V HA 0.423 4.540 4.120 -0.004 0.000 0.290 585 V C -0.373 175.744 176.094 0.039 0.000 1.017 585 V CA -0.547 61.714 62.300 -0.065 0.000 0.841 585 V CB 1.277 33.067 31.823 -0.055 0.000 1.003 585 V HN 0.956 nan 8.190 nan 0.000 0.426 586 K N 3.674 124.100 120.400 0.042 0.000 2.273 586 K HA 0.364 4.681 4.320 -0.004 0.000 0.240 586 K C 0.298 176.911 176.600 0.021 0.000 1.056 586 K CA -0.368 55.962 56.287 0.072 0.000 0.910 586 K CB 0.568 33.136 32.500 0.112 0.000 1.196 586 K HN 0.816 nan 8.250 nan 0.000 0.509 587 Q N 0.281 120.091 119.800 0.017 0.000 2.382 587 Q HA -0.047 4.291 4.340 -0.004 0.000 0.229 587 Q C -0.711 175.303 176.000 0.024 0.000 1.006 587 Q CA 0.344 56.173 55.803 0.043 0.000 0.916 587 Q CB 0.633 29.406 28.738 0.058 0.000 1.235 587 Q HN 0.613 nan 8.270 nan 0.000 0.512 588 D N 0.586 121.000 120.400 0.023 0.000 2.983 588 D HA -0.194 4.444 4.640 -0.004 0.000 0.225 588 D C -0.870 175.426 176.300 -0.007 0.000 1.174 588 D CA 1.199 55.202 54.000 0.006 0.000 0.831 588 D CB -0.361 40.443 40.800 0.006 0.000 1.104 588 D HN 0.531 nan 8.370 nan 0.000 0.421 589 Q N -1.032 118.762 119.800 -0.010 0.000 2.306 589 Q HA 0.670 5.007 4.340 -0.004 0.000 0.269 589 Q C -0.703 175.281 176.000 -0.028 0.000 1.053 589 Q CA -0.902 54.886 55.803 -0.025 0.000 0.879 589 Q CB 2.325 31.041 28.738 -0.037 0.000 1.344 589 Q HN -0.006 nan 8.270 nan 0.000 0.464 590 V N 0.499 120.392 119.914 -0.035 0.000 2.789 590 V HA 0.741 4.859 4.120 -0.004 0.000 0.311 590 V C -0.492 175.582 176.094 -0.032 0.000 1.073 590 V CA -0.816 61.464 62.300 -0.033 0.000 0.921 590 V CB 1.120 32.921 31.823 -0.036 0.000 1.009 590 V HN 1.032 nan 8.190 nan 0.000 0.426 591 C N 3.614 122.902 119.300 -0.020 0.000 3.292 591 C HA 0.737 5.194 4.460 -0.004 0.000 0.338 591 C C -1.205 173.793 174.990 0.013 0.000 1.323 591 C CA -0.957 58.053 59.018 -0.014 0.000 1.232 591 C CB 1.016 28.740 27.740 -0.027 0.000 1.517 591 C HN 1.020 nan 8.230 nan 0.000 0.470 592 I N 1.283 121.863 120.570 0.017 0.000 2.354 592 I HA 0.822 4.989 4.170 -0.004 0.000 0.292 592 I C 0.099 176.238 176.117 0.037 0.000 0.989 592 I CA -0.300 61.025 61.300 0.042 0.000 1.188 592 I CB 1.063 39.084 38.000 0.034 0.000 1.342 592 I HN 1.220 nan 8.210 nan 0.000 0.457 593 A N 5.764 128.617 122.820 0.055 0.000 2.593 593 A HA 0.734 5.051 4.320 -0.004 0.000 0.290 593 A C -0.977 176.602 177.584 -0.008 0.000 1.126 593 A CA -0.942 51.109 52.037 0.023 0.000 0.695 593 A CB 2.000 21.015 19.000 0.025 0.000 1.290 593 A HN 0.813 nan 8.150 nan 0.000 0.414 594 R N -0.116 120.353 120.500 -0.052 0.000 2.368 594 R HA 0.669 5.007 4.340 -0.004 0.000 0.302 594 R C -1.745 174.420 176.300 -0.224 0.000 1.002 594 R CA -0.418 55.604 56.100 -0.130 0.000 0.929 594 R CB 0.622 30.866 30.300 -0.093 0.000 1.073 594 R HN 0.538 nan 8.270 nan 0.000 0.464 595 L N 3.406 124.346 121.223 -0.473 0.000 2.386 595 L HA 0.552 4.889 4.340 -0.004 0.000 0.271 595 L C -0.284 176.237 176.870 -0.581 0.000 0.993 595 L CA -0.411 54.078 54.840 -0.584 0.000 0.819 595 L CB 1.992 43.482 42.059 -0.948 0.000 1.294 595 L HN 0.513 nan 8.230 nan 0.000 0.414 596 R N 0.629 120.938 120.500 -0.319 0.000 2.534 596 R HA 0.706 5.044 4.340 -0.004 0.000 0.301 596 R C -0.882 175.344 176.300 -0.124 0.000 0.961 596 R CA -0.621 55.360 56.100 -0.199 0.000 0.871 596 R CB 2.236 32.468 30.300 -0.113 0.000 1.170 596 R HN 0.756 nan 8.270 nan 0.000 0.446 597 T N -0.699 113.819 114.554 -0.061 0.000 2.794 597 T HA 0.362 4.709 4.350 -0.004 0.000 0.280 597 T C 1.259 175.959 174.700 -0.000 0.000 0.987 597 T CA -0.549 61.545 62.100 -0.010 0.000 0.993 597 T CB 1.952 70.850 68.868 0.049 0.000 0.939 597 T HN 0.593 nan 8.240 nan 0.000 0.449 598 A N 3.835 126.652 122.820 -0.005 0.000 1.869 598 A HA 0.275 4.592 4.320 -0.004 0.000 0.218 598 A C 1.424 179.017 177.584 0.015 0.000 1.203 598 A CA 1.461 53.498 52.037 -0.000 0.000 0.638 598 A CB -1.285 17.713 19.000 -0.005 0.000 0.831 598 A HN 1.201 nan 8.150 nan 0.000 0.450 599 G N -2.339 106.476 108.800 0.025 0.000 2.521 599 G HA2 0.487 4.444 3.960 -0.004 0.000 0.323 599 G HA3 0.487 4.444 3.960 -0.004 0.000 0.323 599 G C -0.244 174.693 174.900 0.062 0.000 1.211 599 G CA 0.162 45.289 45.100 0.045 0.000 0.979 599 G HN 0.260 nan 8.290 nan 0.000 0.490 600 T N 0.598 115.201 114.554 0.081 0.000 2.926 600 T HA 0.385 4.733 4.350 -0.004 0.000 0.307 600 T C -0.099 174.669 174.700 0.114 0.000 1.059 600 T CA 0.259 62.413 62.100 0.090 0.000 1.122 600 T CB 0.783 69.701 68.868 0.083 0.000 0.972 600 T HN 0.140 nan 8.240 nan 0.000 0.545 601 I N 1.187 121.820 120.570 0.105 0.000 2.534 601 I HA 0.231 4.399 4.170 -0.004 0.000 0.288 601 I C 0.071 176.254 176.117 0.110 0.000 1.077 601 I CA -0.739 60.620 61.300 0.099 0.000 1.051 601 I CB 1.689 39.721 38.000 0.054 0.000 1.234 601 I HN 0.739 nan 8.210 nan 0.000 0.425 602 C N 6.765 126.171 119.300 0.176 0.000 2.644 602 C HA 0.556 5.013 4.460 -0.004 0.000 0.417 602 C C 0.550 175.670 174.990 0.217 0.000 1.304 602 C CA 0.009 59.146 59.018 0.198 0.000 2.035 602 C CB -0.009 27.869 27.740 0.229 0.000 2.673 602 C HN 0.575 nan 8.230 nan 0.000 0.602 603 L N 2.681 123.995 121.223 0.152 0.000 2.630 603 L HA 0.653 4.991 4.340 -0.004 0.000 0.258 603 L C -0.920 176.030 176.870 0.135 0.000 1.072 603 L CA -0.463 54.434 54.840 0.094 0.000 0.885 603 L CB 1.986 44.040 42.059 -0.008 0.000 1.502 603 L HN 0.529 nan 8.230 nan 0.000 0.406 604 E N -0.255 120.011 120.200 0.110 0.000 2.388 604 E HA 0.257 4.605 4.350 -0.004 0.000 0.281 604 E C -1.468 175.200 176.600 0.114 0.000 1.046 604 E CA -0.587 55.918 56.400 0.176 0.000 0.825 604 E CB 2.070 31.889 29.700 0.197 0.000 1.243 604 E HN 0.612 nan 8.360 nan 0.000 0.438 605 T N -1.249 113.385 114.554 0.132 0.000 2.907 605 T HA 0.248 4.596 4.350 -0.004 0.000 0.298 605 T C 1.244 176.048 174.700 0.174 0.000 1.017 605 T CA -0.549 61.633 62.100 0.136 0.000 1.118 605 T CB 0.467 69.412 68.868 0.128 0.000 0.948 605 T HN 0.460 nan 8.240 nan 0.000 0.531 606 F N 2.501 122.495 119.950 0.074 0.000 2.054 606 F HA -0.253 4.272 4.527 -0.004 0.000 0.294 606 F C 2.582 178.412 175.800 0.050 0.000 1.126 606 F CA 2.426 60.467 58.000 0.068 0.000 1.226 606 F CB -0.255 38.781 39.000 0.060 0.000 0.947 606 F HN 0.728 nan 8.300 nan 0.000 0.509 607 K N -0.271 120.303 120.400 0.289 0.000 2.293 607 K HA -0.191 4.127 4.320 -0.004 0.000 0.204 607 K C -0.353 176.226 176.600 -0.035 0.000 1.045 607 K CA 1.386 57.759 56.287 0.143 0.000 0.933 607 K CB -0.321 32.267 32.500 0.147 0.000 0.736 607 K HN 0.289 nan 8.250 nan 0.000 0.463 608 D N 0.019 120.408 120.400 -0.019 0.000 2.303 608 D HA 0.101 4.739 4.640 -0.004 0.000 0.236 608 D C -0.511 175.796 176.300 0.012 0.000 1.068 608 D CA -0.478 53.486 54.000 -0.059 0.000 0.830 608 D CB 0.601 41.455 40.800 0.089 0.000 1.109 608 D HN -0.000 nan 8.370 nan 0.000 0.496 609 F N 1.513 121.414 119.950 -0.081 0.000 2.547 609 F HA -0.199 4.326 4.527 -0.004 0.000 0.192 609 F C -1.100 174.607 175.800 -0.154 0.000 1.038 609 F CA -0.454 57.485 58.000 -0.102 0.000 0.852 609 F CB -1.012 37.948 39.000 -0.067 0.000 0.753 609 F HN 0.394 nan 8.300 nan 0.000 0.840 610 P HA -0.221 nan 4.420 nan 0.000 0.225 610 P C 1.423 178.574 177.300 -0.247 0.000 1.148 610 P CA 1.386 64.188 63.100 -0.496 0.000 0.779 610 P CB 0.142 31.109 31.700 -1.222 0.000 0.780 611 Q N -1.027 118.720 119.800 -0.088 0.000 2.500 611 Q HA -0.033 4.305 4.340 -0.004 0.000 0.213 611 Q C 1.405 177.460 176.000 0.093 0.000 0.974 611 Q CA 0.966 56.775 55.803 0.011 0.000 0.918 611 Q CB -0.754 27.995 28.738 0.018 0.000 0.980 611 Q HN 0.314 nan 8.270 nan 0.000 0.505 612 M N -0.251 119.412 119.600 0.105 0.000 2.383 612 M HA 0.243 4.721 4.480 -0.004 0.000 0.247 612 M C 1.093 177.491 176.300 0.163 0.000 1.117 612 M CA 0.685 56.110 55.300 0.208 0.000 0.995 612 M CB 0.903 33.590 32.600 0.145 0.000 1.480 612 M HN 0.343 nan 8.290 nan 0.000 0.485 613 G N 0.188 109.065 108.800 0.129 0.000 2.881 613 G HA2 0.076 4.033 3.960 -0.004 0.000 0.198 613 G HA3 0.076 4.033 3.960 -0.004 0.000 0.198 613 G C 0.652 175.752 174.900 0.333 0.000 1.081 613 G CA -0.304 44.904 45.100 0.180 0.000 0.787 613 G HN 0.272 nan 8.290 nan 0.000 0.622 614 R N 0.797 121.514 120.500 0.362 0.000 2.401 614 R HA 0.444 4.782 4.340 -0.004 0.000 0.299 614 R C -0.607 175.833 176.300 0.234 0.000 1.064 614 R CA -0.230 56.059 56.100 0.315 0.000 1.000 614 R CB 0.006 30.498 30.300 0.320 0.000 0.973 614 R HN 0.262 nan 8.270 nan 0.000 0.438 615 F N 0.282 120.299 119.950 0.112 0.000 2.654 615 F HA 0.688 5.213 4.527 -0.004 0.000 0.334 615 F C -0.711 175.150 175.800 0.102 0.000 1.078 615 F CA -1.061 56.996 58.000 0.095 0.000 0.986 615 F CB 1.705 40.755 39.000 0.083 0.000 1.362 615 F HN 0.366 nan 8.300 nan 0.000 0.498 616 T N 1.587 116.321 114.554 0.300 0.000 2.886 616 T HA 0.561 4.909 4.350 -0.004 0.000 0.292 616 T C -1.735 173.194 174.700 0.381 0.000 1.012 616 T CA -0.662 61.533 62.100 0.158 0.000 0.982 616 T CB 1.183 70.081 68.868 0.050 0.000 1.018 616 T HN 0.658 nan 8.240 nan 0.000 0.451 617 L N 4.118 125.526 121.223 0.309 0.000 2.268 617 L HA 0.567 4.904 4.340 -0.004 0.000 0.289 617 L C 0.394 177.378 176.870 0.189 0.000 1.064 617 L CA -0.162 54.858 54.840 0.301 0.000 0.824 617 L CB 0.585 42.828 42.059 0.308 0.000 1.202 617 L HN 0.709 nan 8.230 nan 0.000 0.433 618 R N 2.480 123.098 120.500 0.196 0.000 2.295 618 R HA 0.444 4.782 4.340 -0.004 0.000 0.324 618 R C -1.031 175.338 176.300 0.115 0.000 0.968 618 R CA -0.336 55.841 56.100 0.128 0.000 0.837 618 R CB 0.809 31.190 30.300 0.134 0.000 1.133 618 R HN 0.488 nan 8.270 nan 0.000 0.450 619 D N 3.383 123.829 120.400 0.076 0.000 2.502 619 D HA 0.268 4.905 4.640 -0.004 0.000 0.249 619 D C -0.198 176.116 176.300 0.025 0.000 1.092 619 D CA -0.163 53.864 54.000 0.046 0.000 0.839 619 D CB 1.079 41.915 40.800 0.060 0.000 1.264 619 D HN 0.668 nan 8.370 nan 0.000 0.511 620 E N 1.362 121.571 120.200 0.016 0.000 3.213 620 E HA -0.262 4.085 4.350 -0.004 0.000 0.374 620 E C 1.227 177.839 176.600 0.020 0.000 1.500 620 E CA 2.140 58.549 56.400 0.015 0.000 1.497 620 E CB -1.342 28.365 29.700 0.011 0.000 1.692 620 E HN 0.550 nan 8.360 nan 0.000 0.494 621 G N -0.121 108.688 108.800 0.014 0.000 2.564 621 G HA2 0.047 4.005 3.960 -0.004 0.000 0.212 621 G HA3 0.047 4.005 3.960 -0.004 0.000 0.212 621 G C -0.159 174.744 174.900 0.005 0.000 1.199 621 G CA 0.392 45.498 45.100 0.011 0.000 0.832 621 G HN 0.217 nan 8.290 nan 0.000 0.565 622 K N 1.533 121.934 120.400 0.002 0.000 2.547 622 K HA 0.025 4.343 4.320 -0.004 0.000 0.275 622 K C -0.104 176.493 176.600 -0.006 0.000 1.001 622 K CA 0.378 56.662 56.287 -0.006 0.000 1.111 622 K CB 0.137 32.630 32.500 -0.012 0.000 0.832 622 K HN 0.122 nan 8.250 nan 0.000 0.485 623 T N 5.439 119.986 114.554 -0.013 0.000 2.987 623 T HA 0.097 4.445 4.350 -0.004 0.000 0.288 623 T C 1.452 176.146 174.700 -0.011 0.000 0.981 623 T CA -0.149 61.945 62.100 -0.010 0.000 1.031 623 T CB -0.162 68.691 68.868 -0.026 0.000 0.976 623 T HN 0.514 nan 8.240 nan 0.000 0.612 624 I N 2.021 122.587 120.570 -0.008 0.000 2.614 624 I HA 0.081 4.249 4.170 -0.004 0.000 0.258 624 I C 0.984 177.082 176.117 -0.032 0.000 1.189 624 I CA 0.616 61.880 61.300 -0.061 0.000 1.462 624 I CB 0.082 38.012 38.000 -0.117 0.000 1.092 624 I HN 0.626 nan 8.210 nan 0.000 0.442 625 A N -0.241 122.586 122.820 0.012 0.000 2.604 625 A HA 0.670 4.987 4.320 -0.004 0.000 0.295 625 A C -1.074 176.494 177.584 -0.025 0.000 1.067 625 A CA -0.532 51.508 52.037 0.006 0.000 0.683 625 A CB 1.140 20.161 19.000 0.036 0.000 1.281 625 A HN 0.024 nan 8.150 nan 0.000 0.407 626 I N 0.237 120.750 120.570 -0.095 0.000 2.846 626 I HA 0.802 4.969 4.170 -0.004 0.000 0.307 626 I C 0.503 176.410 176.117 -0.351 0.000 1.053 626 I CA -0.457 60.713 61.300 -0.217 0.000 1.050 626 I CB 2.653 40.558 38.000 -0.159 0.000 1.239 626 I HN 1.081 nan 8.210 nan 0.000 0.439 627 G N 3.192 111.597 108.800 -0.659 0.000 2.387 627 G HA2 0.381 4.338 3.960 -0.004 0.000 0.294 627 G HA3 0.381 4.338 3.960 -0.004 0.000 0.294 627 G C -2.084 172.406 174.900 -0.683 0.000 1.509 627 G CA -0.837 43.879 45.100 -0.641 0.000 0.806 627 G HN 0.462 nan 8.290 nan 0.000 0.546 628 K N -0.206 120.055 120.400 -0.232 0.000 2.221 628 K HA 0.636 4.954 4.320 -0.004 0.000 0.258 628 K C -0.550 176.230 176.600 0.299 0.000 0.944 628 K CA -0.899 55.394 56.287 0.009 0.000 0.823 628 K CB 3.048 35.328 32.500 -0.368 0.000 1.113 628 K HN 0.398 nan 8.250 nan 0.000 0.431 629 V N 5.739 125.915 119.914 0.436 0.000 2.408 629 V HA 0.101 4.218 4.120 -0.004 0.000 0.267 629 V C 0.568 176.804 176.094 0.235 0.000 1.047 629 V CA -0.045 62.458 62.300 0.339 0.000 0.937 629 V CB 0.015 31.874 31.823 0.061 0.000 0.999 629 V HN 0.778 nan 8.190 nan 0.000 0.472 630 L N 5.249 126.596 121.223 0.206 0.000 2.249 630 L HA 0.344 4.682 4.340 -0.004 0.000 0.207 630 L C 1.043 177.989 176.870 0.125 0.000 1.090 630 L CA 0.568 55.498 54.840 0.149 0.000 0.802 630 L CB 0.024 42.148 42.059 0.109 0.000 0.947 630 L HN 0.592 nan 8.230 nan 0.000 0.453 631 K N 0.098 120.578 120.400 0.133 0.000 2.542 631 K HA 0.378 4.696 4.320 -0.004 0.000 0.259 631 K C -1.733 174.939 176.600 0.120 0.000 0.932 631 K CA -0.621 55.726 56.287 0.100 0.000 0.820 631 K CB 2.504 35.050 32.500 0.078 0.000 1.345 631 K HN -0.144 nan 8.250 nan 0.000 0.432 632 L N 3.907 125.174 121.223 0.074 0.000 2.343 632 L HA 0.516 4.853 4.340 -0.004 0.000 0.275 632 L C -0.330 176.576 176.870 0.060 0.000 1.056 632 L CA -0.660 54.231 54.840 0.084 0.000 0.804 632 L CB 1.661 43.722 42.059 0.003 0.000 1.203 632 L HN 0.463 nan 8.230 nan 0.000 0.440 633 V N 1.797 121.757 119.914 0.078 0.000 3.406 633 V HA 0.541 4.658 4.120 -0.004 0.000 0.305 633 V C -1.837 174.271 176.094 0.023 0.000 1.136 633 V CA -1.590 60.734 62.300 0.041 0.000 1.011 633 V CB 0.008 31.851 31.823 0.032 0.000 1.221 633 V HN 0.739 nan 8.190 nan 0.000 0.454 634 P HA 0.000 nan 4.420 nan 0.000 0.216 634 P CA 0.000 63.104 63.100 0.006 0.000 0.800 634 P CB 0.000 31.704 31.700 0.006 0.000 0.726