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_H 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 0.000 175.996 176.117 -0.202 0.000 1.063 440 I CA 0.000 61.189 61.300 -0.185 0.000 1.566 440 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 441 R N 4.653 125.035 120.500 -0.196 0.000 2.651 441 R HA 0.846 5.186 4.340 -0.000 0.000 0.278 441 R C -1.823 174.397 176.300 -0.133 0.000 1.010 441 R CA -0.918 55.072 56.100 -0.184 0.000 0.896 441 R CB 2.525 32.676 30.300 -0.247 0.000 1.211 441 R HN 0.711 nan 8.270 nan 0.000 0.456 442 L N 3.892 125.042 121.223 -0.121 0.000 2.568 442 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 442 L C -2.675 174.133 176.870 -0.103 0.000 0.980 442 L CA -1.557 53.225 54.840 -0.096 0.000 0.882 442 L CB 1.617 43.634 42.059 -0.071 0.000 1.198 442 L HN 0.445 nan 8.230 nan 0.000 0.425 443 P HA 0.282 nan 4.420 nan 0.000 0.275 443 P C -0.814 176.446 177.300 -0.067 0.000 1.270 443 P CA 0.008 63.019 63.100 -0.147 0.000 0.791 443 P CB 0.976 32.538 31.700 -0.231 0.000 1.089 444 I N -0.472 120.076 120.570 -0.037 0.000 2.512 444 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 444 I C 0.897 176.997 176.117 -0.028 0.000 1.069 444 I CA -0.606 60.677 61.300 -0.029 0.000 1.056 444 I CB 2.433 40.426 38.000 -0.013 0.000 1.229 444 I HN 0.013 nan 8.210 nan 0.000 0.429 445 V N 3.669 123.568 119.914 -0.025 0.000 3.379 445 V HA 0.233 4.353 4.120 -0.000 0.000 0.249 445 V C -0.258 175.824 176.094 -0.019 0.000 1.184 445 V CA 1.225 63.518 62.300 -0.010 0.000 1.106 445 V CB 0.484 32.314 31.823 0.012 0.000 0.826 445 V HN 0.786 nan 8.190 nan 0.000 0.465 446 D N -0.320 120.060 120.400 -0.032 0.000 2.596 446 D HA 0.420 5.060 4.640 -0.000 0.000 0.234 446 D C -1.138 175.112 176.300 -0.083 0.000 1.181 446 D CA -0.479 53.505 54.000 -0.025 0.000 0.856 446 D CB 2.138 42.960 40.800 0.037 0.000 1.498 446 D HN 0.110 nan 8.370 nan 0.000 0.446 447 K N 1.942 122.311 120.400 -0.053 0.000 2.422 447 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 447 K C -1.708 174.907 176.600 0.025 0.000 0.933 447 K CA -0.688 55.547 56.287 -0.087 0.000 0.798 447 K CB 1.826 34.295 32.500 -0.052 0.000 1.238 447 K HN 0.631 nan 8.250 nan 0.000 0.428 448 Y N -0.270 120.020 120.300 -0.016 0.000 2.661 448 Y HA 0.328 4.878 4.550 -0.000 0.000 0.339 448 Y C -1.843 174.052 175.900 -0.009 0.000 1.186 448 Y CA -1.304 56.788 58.100 -0.013 0.000 1.137 448 Y CB 0.952 39.405 38.460 -0.011 0.000 1.354 448 Y HN 0.258 nan 8.280 nan 0.000 0.469 449 K N 3.119 123.701 120.400 0.304 0.000 2.299 449 K HA 0.202 4.522 4.320 -0.000 0.000 0.268 449 K C -1.268 175.456 176.600 0.206 0.000 1.075 449 K CA 0.316 56.720 56.287 0.196 0.000 0.936 449 K CB 1.087 33.643 32.500 0.094 0.000 1.228 449 K HN 1.066 nan 8.250 nan 0.000 0.454 450 D N 2.832 123.393 120.400 0.269 0.000 3.066 450 D HA 0.074 4.714 4.640 -0.000 0.000 0.225 450 D C -0.155 176.206 176.300 0.102 0.000 1.397 450 D CA -0.006 54.088 54.000 0.157 0.000 1.344 450 D CB 0.229 41.167 40.800 0.230 0.000 0.934 450 D HN 0.300 nan 8.370 nan 0.000 0.202 451 M N 1.098 120.764 119.600 0.109 0.000 3.654 451 M HA 0.451 4.931 4.480 -0.000 0.000 0.212 451 M C 0.285 176.616 176.300 0.053 0.000 1.354 451 M CA 0.442 55.781 55.300 0.064 0.000 1.564 451 M CB -0.072 32.562 32.600 0.056 0.000 1.056 451 M HN 0.543 nan 8.290 nan 0.000 0.608 452 G N 0.019 108.849 108.800 0.051 0.000 2.481 452 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.230 452 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.230 452 G C -0.351 174.572 174.900 0.038 0.000 1.210 452 G CA -0.493 44.629 45.100 0.035 0.000 0.936 452 G HN 0.382 nan 8.290 nan 0.000 0.583 453 T N 0.625 115.184 114.554 0.008 0.000 2.837 453 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 453 T C 0.013 174.666 174.700 -0.080 0.000 0.984 453 T CA 0.166 62.253 62.100 -0.022 0.000 1.049 453 T CB 1.455 70.304 68.868 -0.032 0.000 0.947 453 T HN 1.089 nan 8.240 nan 0.000 0.472 454 V N 3.416 123.215 119.914 -0.191 0.000 2.962 454 V HA 0.754 4.874 4.120 -0.000 0.000 0.313 454 V C -0.692 175.132 176.094 -0.451 0.000 1.099 454 V CA -0.758 61.320 62.300 -0.370 0.000 0.971 454 V CB 2.370 33.803 31.823 -0.649 0.000 1.028 454 V HN 0.648 nan 8.190 nan 0.000 0.430 455 V N 4.007 123.718 119.914 -0.338 0.000 2.851 455 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 455 V C -1.308 174.677 176.094 -0.181 0.000 1.129 455 V CA -0.459 61.699 62.300 -0.237 0.000 0.932 455 V CB 2.037 33.780 31.823 -0.133 0.000 1.024 455 V HN 0.672 nan 8.190 nan 0.000 0.426 456 L N 3.685 124.827 121.223 -0.136 0.000 2.341 456 L HA 1.008 5.348 4.340 -0.000 0.000 0.278 456 L C 0.434 177.277 176.870 -0.046 0.000 1.005 456 L CA 0.180 54.977 54.840 -0.072 0.000 0.818 456 L CB 1.905 43.944 42.059 -0.034 0.000 1.259 456 L HN 0.848 nan 8.230 nan 0.000 0.418 457 G N 1.203 109.982 108.800 -0.036 0.000 2.673 457 G HA2 0.412 4.372 3.960 -0.000 0.000 0.292 457 G HA3 0.412 4.372 3.960 -0.000 0.000 0.292 457 G C -1.965 172.920 174.900 -0.025 0.000 1.450 457 G CA -0.752 44.330 45.100 -0.030 0.000 0.837 457 G HN 0.347 nan 8.290 nan 0.000 0.505 458 K N 0.853 121.240 120.400 -0.022 0.000 2.201 458 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 458 K C -0.073 176.510 176.600 -0.028 0.000 1.027 458 K CA -0.702 55.575 56.287 -0.017 0.000 0.909 458 K CB 1.146 33.642 32.500 -0.006 0.000 1.062 458 K HN 0.364 nan 8.250 nan 0.000 0.465 459 L N 5.913 127.121 121.223 -0.025 0.000 2.404 459 L HA 0.049 4.389 4.340 -0.000 0.000 0.277 459 L C 0.744 177.598 176.870 -0.026 0.000 1.184 459 L CA -0.007 54.814 54.840 -0.031 0.000 1.013 459 L CB 0.211 42.255 42.059 -0.026 0.000 1.318 459 L HN 0.789 nan 8.230 nan 0.000 0.435 460 E N 1.242 121.421 120.200 -0.036 0.000 2.274 460 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 460 E C 0.430 177.025 176.600 -0.008 0.000 0.996 460 E CA 0.308 56.695 56.400 -0.021 0.000 0.840 460 E CB 0.348 30.028 29.700 -0.034 0.000 0.772 460 E HN 0.493 nan 8.360 nan 0.000 0.491 461 S N -1.214 114.468 115.700 -0.030 0.000 2.583 461 S HA 0.455 4.925 4.470 -0.000 0.000 0.294 461 S C -0.791 173.779 174.600 -0.051 0.000 1.121 461 S CA 0.145 58.333 58.200 -0.020 0.000 0.910 461 S CB 1.021 64.198 63.200 -0.038 0.000 1.102 461 S HN 0.345 nan 8.310 nan 0.000 0.451 462 G N 3.183 111.971 108.800 -0.020 0.000 3.137 462 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 462 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 462 G C -0.208 174.674 174.900 -0.030 0.000 0.988 462 G CA -0.262 44.820 45.100 -0.030 0.000 0.789 462 G HN 2.004 nan 8.290 nan 0.000 0.544 463 S N 1.230 116.918 115.700 -0.019 0.000 2.564 463 S HA 0.614 5.084 4.470 -0.000 0.000 0.278 463 S C 0.467 175.052 174.600 -0.024 0.000 1.333 463 S CA -0.038 58.151 58.200 -0.018 0.000 1.048 463 S CB 2.049 65.242 63.200 -0.011 0.000 0.900 463 S HN 1.791 nan 8.310 nan 0.000 0.505 464 I N 1.923 122.479 120.570 -0.024 0.000 2.439 464 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 464 I C -0.792 175.312 176.117 -0.021 0.000 1.021 464 I CA -0.646 60.639 61.300 -0.026 0.000 1.091 464 I CB 0.558 38.539 38.000 -0.032 0.000 1.242 464 I HN 0.743 nan 8.210 nan 0.000 0.439 465 C N 5.587 124.875 119.300 -0.019 0.000 2.403 465 C HA 0.340 4.800 4.460 -0.000 0.000 0.361 465 C C 0.318 175.299 174.990 -0.015 0.000 1.274 465 C CA -0.569 58.440 59.018 -0.015 0.000 2.433 465 C CB 1.086 28.818 27.740 -0.013 0.000 2.323 465 C HN 0.704 nan 8.230 nan 0.000 0.614 466 K N 0.479 120.872 120.400 -0.012 0.000 2.322 466 K HA 0.406 4.726 4.320 -0.000 0.000 0.283 466 K C 0.978 177.572 176.600 -0.010 0.000 1.042 466 K CA 0.990 57.271 56.287 -0.011 0.000 0.958 466 K CB 0.113 32.608 32.500 -0.008 0.000 0.984 466 K HN 1.100 nan 8.250 nan 0.000 0.473 467 G N 2.437 111.231 108.800 -0.011 0.000 2.213 467 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 467 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 467 G C -0.054 174.839 174.900 -0.012 0.000 0.991 467 G CA -0.304 44.790 45.100 -0.010 0.000 0.629 467 G HN 0.595 nan 8.290 nan 0.000 0.517 468 Q N 1.341 121.132 119.800 -0.015 0.000 2.263 468 Q HA 0.221 4.561 4.340 -0.000 0.000 0.289 468 Q C 0.406 176.395 176.000 -0.018 0.000 1.061 468 Q CA 0.734 56.527 55.803 -0.017 0.000 0.927 468 Q CB 0.538 29.264 28.738 -0.021 0.000 1.154 468 Q HN 0.578 nan 8.270 nan 0.000 0.378 469 Q N 2.778 122.568 119.800 -0.017 0.000 2.271 469 Q HA 0.616 4.956 4.340 -0.000 0.000 0.258 469 Q C -0.812 175.176 176.000 -0.020 0.000 0.936 469 Q CA -0.727 55.067 55.803 -0.015 0.000 0.909 469 Q CB 1.709 30.439 28.738 -0.013 0.000 1.253 469 Q HN 0.432 nan 8.270 nan 0.000 0.440 470 L N 1.493 122.704 121.223 -0.020 0.000 3.206 470 L HA 0.196 4.536 4.340 -0.000 0.000 0.260 470 L C -1.555 175.303 176.870 -0.020 0.000 0.959 470 L CA -0.279 54.545 54.840 -0.026 0.000 1.061 470 L CB 1.926 43.968 42.059 -0.028 0.000 1.760 470 L HN 0.345 nan 8.230 nan 0.000 0.495 471 V N 3.661 123.556 119.914 -0.032 0.000 2.495 471 V HA 0.525 4.645 4.120 -0.000 0.000 0.298 471 V C 0.044 176.115 176.094 -0.039 0.000 1.031 471 V CA -0.414 61.869 62.300 -0.028 0.000 0.871 471 V CB 1.835 33.632 31.823 -0.043 0.000 0.988 471 V HN 0.814 nan 8.190 nan 0.000 0.432 472 M N 5.949 125.530 119.600 -0.031 0.000 2.852 472 M HA 0.389 4.869 4.480 -0.000 0.000 0.321 472 M C -0.241 175.936 176.300 -0.204 0.000 1.337 472 M CA -0.246 55.006 55.300 -0.080 0.000 1.406 472 M CB 0.006 32.560 32.600 -0.077 0.000 1.152 472 M HN 0.535 nan 8.290 nan 0.000 0.508 473 M N 3.858 123.359 119.600 -0.166 0.000 2.240 473 M HA 0.161 4.641 4.480 -0.000 0.000 0.317 473 M C -1.492 174.596 176.300 -0.353 0.000 1.087 473 M CA -1.467 53.714 55.300 -0.199 0.000 1.176 473 M CB -0.113 32.430 32.600 -0.094 0.000 1.439 473 M HN 0.304 nan 8.290 nan 0.000 0.452 474 P HA -0.072 nan 4.420 nan 0.000 0.221 474 P C 0.813 178.000 177.300 -0.189 0.000 1.155 474 P CA 1.235 64.244 63.100 -0.151 0.000 0.812 474 P CB -0.062 31.611 31.700 -0.045 0.000 0.801 475 N N 0.485 118.993 118.700 -0.320 0.000 2.187 475 N HA -0.206 4.534 4.740 -0.000 0.000 0.194 475 N C 0.279 175.719 175.510 -0.117 0.000 1.002 475 N CA 1.376 54.307 53.050 -0.198 0.000 0.882 475 N CB -0.453 37.900 38.487 -0.224 0.000 1.003 475 N HN 0.099 nan 8.380 nan 0.000 0.443 476 K N 0.287 120.614 120.400 -0.122 0.000 6.281 476 K HA -0.180 4.140 4.320 -0.000 0.000 0.629 476 K C -1.716 174.850 176.600 -0.057 0.000 1.517 476 K CA 0.473 56.713 56.287 -0.078 0.000 1.607 476 K CB -1.258 31.198 32.500 -0.074 0.000 1.837 476 K HN 0.311 nan 8.250 nan 0.000 0.354 477 H N 2.957 121.959 119.070 -0.113 0.000 2.667 477 H HA 0.338 4.894 4.556 -0.000 0.000 0.353 477 H C -0.711 174.579 175.328 -0.063 0.000 1.072 477 H CA -0.941 55.054 56.048 -0.088 0.000 1.214 477 H CB 1.232 30.932 29.762 -0.103 0.000 1.600 477 H HN 0.473 nan 8.280 nan 0.000 0.527 478 N N 2.349 121.047 118.700 -0.003 0.000 2.420 478 N HA 0.231 4.971 4.740 -0.000 0.000 0.262 478 N C -0.938 174.644 175.510 0.120 0.000 1.144 478 N CA 0.044 53.112 53.050 0.031 0.000 0.952 478 N CB 0.974 39.444 38.487 -0.029 0.000 1.081 478 N HN 0.211 nan 8.380 nan 0.000 0.480 479 V N 1.568 121.524 119.914 0.070 0.000 2.969 479 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 479 V C -1.075 175.028 176.094 0.016 0.000 1.192 479 V CA -0.789 61.543 62.300 0.052 0.000 0.962 479 V CB 2.293 34.140 31.823 0.041 0.000 1.045 479 V HN 0.650 nan 8.190 nan 0.000 0.428 480 E N 3.385 123.590 120.200 0.009 0.000 2.191 480 E HA 0.654 5.004 4.350 -0.000 0.000 0.274 480 E C -1.494 175.102 176.600 -0.008 0.000 0.948 480 E CA -0.591 55.809 56.400 -0.001 0.000 0.802 480 E CB 2.160 31.861 29.700 0.002 0.000 1.137 480 E HN 0.511 nan 8.360 nan 0.000 0.397 481 V N 6.338 126.245 119.914 -0.011 0.000 2.383 481 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 481 V C 0.750 176.837 176.094 -0.012 0.000 1.036 481 V CA 0.065 62.356 62.300 -0.015 0.000 0.889 481 V CB 1.132 32.944 31.823 -0.018 0.000 0.985 481 V HN 0.822 nan 8.190 nan 0.000 0.459 482 L N 3.848 125.064 121.223 -0.012 0.000 2.356 482 L HA 0.540 4.880 4.340 -0.000 0.000 0.193 482 L C 1.101 177.967 176.870 -0.007 0.000 1.087 482 L CA 0.756 55.591 54.840 -0.008 0.000 0.817 482 L CB 0.258 42.314 42.059 -0.005 0.000 1.035 482 L HN 0.739 nan 8.230 nan 0.000 0.482 483 G N 0.300 109.095 108.800 -0.008 0.000 2.732 483 G HA2 0.609 4.569 3.960 -0.000 0.000 0.295 483 G HA3 0.609 4.569 3.960 -0.000 0.000 0.295 483 G C -1.317 173.577 174.900 -0.009 0.000 1.456 483 G CA -0.304 44.792 45.100 -0.006 0.000 1.050 483 G HN -0.054 nan 8.290 nan 0.000 0.525 484 I N 1.881 122.446 120.570 -0.008 0.000 2.354 484 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 484 I C -0.807 175.308 176.117 -0.004 0.000 0.989 484 I CA -0.795 60.498 61.300 -0.010 0.000 1.188 484 I CB 1.983 39.976 38.000 -0.013 0.000 1.342 484 I HN 0.123 nan 8.210 nan 0.000 0.457 485 L N 6.020 127.241 121.223 -0.003 0.000 2.337 485 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 485 L C 0.268 177.139 176.870 0.002 0.000 1.018 485 L CA 0.104 54.946 54.840 0.003 0.000 0.876 485 L CB 1.304 43.371 42.059 0.012 0.000 1.236 485 L HN 0.559 nan 8.230 nan 0.000 0.436 486 S N 1.197 116.897 115.700 0.000 0.000 2.586 486 S HA 0.431 4.901 4.470 -0.000 0.000 0.274 486 S C 0.703 175.305 174.600 0.003 0.000 1.281 486 S CA -0.009 58.191 58.200 -0.000 0.000 1.035 486 S CB 0.835 64.034 63.200 -0.002 0.000 0.962 486 S HN 0.811 nan 8.310 nan 0.000 0.512 487 D N 1.609 122.011 120.400 0.004 0.000 4.581 487 D HA -0.235 4.405 4.640 -0.000 0.000 0.261 487 D C 0.524 176.830 176.300 0.010 0.000 0.490 487 D CA 2.680 56.684 54.000 0.007 0.000 1.265 487 D CB -0.885 39.919 40.800 0.006 0.000 0.776 487 D HN 0.716 nan 8.370 nan 0.000 0.351 488 D N -1.744 118.662 120.400 0.009 0.000 3.081 488 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 488 D C 0.444 176.751 176.300 0.011 0.000 1.388 488 D CA 0.776 54.784 54.000 0.012 0.000 1.245 488 D CB -0.051 40.756 40.800 0.012 0.000 1.319 488 D HN 0.194 nan 8.370 nan 0.000 0.377 489 V N 1.575 121.494 119.914 0.008 0.000 4.052 489 V HA 0.034 4.154 4.120 -0.000 0.000 0.299 489 V C 0.489 176.587 176.094 0.006 0.000 1.079 489 V CA 0.696 63.000 62.300 0.007 0.000 1.167 489 V CB 0.062 31.888 31.823 0.005 0.000 1.153 489 V HN 0.397 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 0.700 5.050 4.350 -0.000 0.000 0.270 490 E C -0.475 176.125 176.600 0.001 0.000 0.956 490 E CA -0.600 55.802 56.400 0.004 0.000 0.825 490 E CB 1.657 31.359 29.700 0.004 0.000 1.167 490 E HN 0.784 nan 8.360 nan 0.000 0.400 491 T N -1.279 113.275 114.554 -0.001 0.000 2.716 491 T HA 0.510 4.860 4.350 -0.000 0.000 0.286 491 T C -0.505 174.193 174.700 -0.004 0.000 1.052 491 T CA -0.612 61.487 62.100 -0.002 0.000 1.024 491 T CB 1.209 70.075 68.868 -0.003 0.000 1.349 491 T HN 0.485 nan 8.240 nan 0.000 0.525 492 D N -0.110 120.287 120.400 -0.005 0.000 2.267 492 D HA 0.123 4.763 4.640 -0.000 0.000 0.297 492 D C 0.293 176.589 176.300 -0.007 0.000 1.087 492 D CA 0.306 54.303 54.000 -0.006 0.000 0.864 492 D CB 0.481 41.278 40.800 -0.005 0.000 1.557 492 D HN 0.748 nan 8.370 nan 0.000 0.523 493 T N 0.232 114.782 114.554 -0.006 0.000 3.060 493 T HA 0.500 4.850 4.350 -0.000 0.000 0.367 493 T C -0.419 174.277 174.700 -0.007 0.000 1.229 493 T CA -0.740 61.356 62.100 -0.007 0.000 1.104 493 T CB 1.369 70.234 68.868 -0.005 0.000 1.083 493 T HN -0.082 nan 8.240 nan 0.000 0.524 494 V N 3.346 123.255 119.914 -0.009 0.000 2.398 494 V HA 0.852 4.972 4.120 -0.000 0.000 0.286 494 V C 0.240 176.329 176.094 -0.010 0.000 1.026 494 V CA -0.499 61.795 62.300 -0.009 0.000 0.868 494 V CB 0.465 32.282 31.823 -0.011 0.000 0.982 494 V HN 1.181 nan 8.190 nan 0.000 0.443 495 A N 8.505 131.321 122.820 -0.007 0.000 2.242 495 A HA 0.870 5.190 4.320 -0.000 0.000 0.304 495 A C -2.503 175.078 177.584 -0.006 0.000 1.100 495 A CA -1.750 50.284 52.037 -0.005 0.000 0.860 495 A CB 0.484 19.483 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 0.270 496 P C 0.528 177.827 177.300 -0.000 0.000 1.242 496 P CA 1.193 64.291 63.100 -0.002 0.000 0.768 496 P CB 0.817 32.520 31.700 0.006 0.000 0.820 497 G N 2.893 111.692 108.800 -0.003 0.000 2.813 497 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.194 497 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.194 497 G C -0.120 174.779 174.900 -0.001 0.000 1.010 497 G CA -0.451 44.649 45.100 -0.000 0.000 0.771 497 G HN 0.511 nan 8.290 nan 0.000 0.485 498 E N 1.168 121.366 120.200 -0.004 0.000 2.366 498 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 498 E C -0.382 176.215 176.600 -0.005 0.000 1.051 498 E CA -0.394 56.004 56.400 -0.003 0.000 0.884 498 E CB 0.689 30.386 29.700 -0.004 0.000 1.006 498 E HN 0.237 nan 8.360 nan 0.000 0.417 499 N N 2.264 120.963 118.700 -0.002 0.000 2.434 499 N HA 0.208 4.948 4.740 -0.000 0.000 0.272 499 N C -1.182 174.325 175.510 -0.004 0.000 1.040 499 N CA -0.370 52.678 53.050 -0.002 0.000 0.956 499 N CB 0.811 39.300 38.487 0.003 0.000 1.108 499 N HN 0.110 nan 8.380 nan 0.000 0.481 500 L N 2.147 123.363 121.223 -0.010 0.000 2.333 500 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 500 L C 0.508 177.367 176.870 -0.019 0.000 1.010 500 L CA -0.430 54.401 54.840 -0.014 0.000 0.818 500 L CB 1.430 43.476 42.059 -0.022 0.000 1.306 500 L HN 0.329 nan 8.230 nan 0.000 0.430 501 K N 3.284 123.674 120.400 -0.017 0.000 2.724 501 K HA 0.419 4.739 4.320 -0.000 0.000 0.198 501 K C -0.653 175.915 176.600 -0.053 0.000 1.099 501 K CA -0.409 55.858 56.287 -0.033 0.000 1.025 501 K CB 0.411 32.919 32.500 0.014 0.000 1.509 501 K HN 0.394 nan 8.250 nan 0.000 0.564 502 I N 1.804 122.334 120.570 -0.066 0.000 2.741 502 I HA -0.042 4.128 4.170 -0.000 0.000 0.288 502 I C 0.769 176.840 176.117 -0.076 0.000 1.192 502 I CA 0.604 61.868 61.300 -0.060 0.000 1.426 502 I CB -0.085 37.880 38.000 -0.058 0.000 1.367 502 I HN 0.273 nan 8.210 nan 0.000 0.563 503 R N 5.279 125.751 120.500 -0.047 0.000 2.265 503 R HA 0.572 4.912 4.340 -0.000 0.000 0.319 503 R C -1.117 175.164 176.300 -0.033 0.000 1.006 503 R CA -0.837 55.240 56.100 -0.039 0.000 0.880 503 R CB 1.364 31.657 30.300 -0.012 0.000 1.077 503 R HN 0.367 nan 8.270 nan 0.000 0.454 504 L N 2.686 123.888 121.223 -0.036 0.000 2.350 504 L HA 0.470 4.810 4.340 -0.000 0.000 0.260 504 L C -0.920 175.940 176.870 -0.016 0.000 1.015 504 L CA -0.532 54.290 54.840 -0.030 0.000 0.821 504 L CB 1.894 43.926 42.059 -0.045 0.000 1.370 504 L HN 0.449 nan 8.230 nan 0.000 0.416 505 K N 1.419 121.814 120.400 -0.008 0.000 2.450 505 K HA 0.791 5.111 4.320 -0.000 0.000 0.257 505 K C -0.867 175.739 176.600 0.010 0.000 0.953 505 K CA -0.420 55.868 56.287 0.002 0.000 0.844 505 K CB 1.379 33.882 32.500 0.005 0.000 1.103 505 K HN 0.777 nan 8.250 nan 0.000 0.429 506 G N 3.105 111.914 108.800 0.016 0.000 2.680 506 G HA2 0.309 4.269 3.960 -0.000 0.000 0.290 506 G HA3 0.309 4.269 3.960 -0.000 0.000 0.290 506 G C 0.526 175.466 174.900 0.066 0.000 1.355 506 G CA -0.770 44.353 45.100 0.039 0.000 0.903 506 G HN 0.441 nan 8.290 nan 0.000 0.474 507 I N -0.492 120.162 120.570 0.141 0.000 2.163 507 I HA 0.043 4.213 4.170 -0.000 0.000 0.240 507 I C 0.662 176.851 176.117 0.120 0.000 1.081 507 I CA 1.464 62.847 61.300 0.139 0.000 1.353 507 I CB -0.517 37.573 38.000 0.151 0.000 1.054 507 I HN 0.375 nan 8.210 nan 0.000 0.407 508 E N 1.367 121.660 120.200 0.154 0.000 2.316 508 E HA 0.191 4.541 4.350 -0.000 0.000 0.254 508 E C -0.077 176.532 176.600 0.014 0.000 0.902 508 E CA -0.144 56.305 56.400 0.081 0.000 0.801 508 E CB 1.813 31.575 29.700 0.103 0.000 1.270 508 E HN 0.126 nan 8.360 nan 0.000 0.414 509 E N 1.434 121.636 120.200 0.004 0.000 2.476 509 E HA -0.035 4.315 4.350 -0.000 0.000 0.199 509 E C 1.340 177.934 176.600 -0.010 0.000 1.021 509 E CA 0.311 56.698 56.400 -0.022 0.000 0.907 509 E CB 0.557 30.248 29.700 -0.015 0.000 0.974 509 E HN 0.631 nan 8.360 nan 0.000 0.489 510 E N 1.352 121.556 120.200 0.007 0.000 2.015 510 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 510 E C 0.610 177.216 176.600 0.010 0.000 0.991 510 E CA 0.863 57.270 56.400 0.012 0.000 0.802 510 E CB -0.457 29.254 29.700 0.019 0.000 0.759 510 E HN 0.007 nan 8.360 nan 0.000 0.447 511 E N 1.343 121.555 120.200 0.021 0.000 2.323 511 E HA 0.109 4.459 4.350 -0.000 0.000 0.313 511 E C -0.614 176.027 176.600 0.068 0.000 1.236 511 E CA -0.107 56.317 56.400 0.040 0.000 1.333 511 E CB -0.335 29.402 29.700 0.062 0.000 1.138 511 E HN 0.402 nan 8.360 nan 0.000 0.492 512 I N 1.443 122.032 120.570 0.032 0.000 2.389 512 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 512 I C -1.458 174.561 176.117 -0.163 0.000 0.999 512 I CA -1.129 60.205 61.300 0.057 0.000 1.129 512 I CB 0.794 38.817 38.000 0.039 0.000 1.288 512 I HN 0.125 nan 8.210 nan 0.000 0.444 513 L N 9.985 130.854 121.223 -0.589 0.000 2.317 513 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 513 L C -2.271 174.178 176.870 -0.702 0.000 1.024 513 L CA -2.074 52.341 54.840 -0.708 0.000 0.810 513 L CB 1.458 43.002 42.059 -0.859 0.000 1.240 513 L HN 0.448 nan 8.230 nan 0.000 0.427 514 P HA 0.231 nan 4.420 nan 0.000 0.265 514 P C 0.355 177.523 177.300 -0.219 0.000 1.222 514 P CA 0.498 63.466 63.100 -0.220 0.000 0.767 514 P CB 0.778 32.409 31.700 -0.116 0.000 0.801 515 G N 2.514 111.234 108.800 -0.132 0.000 2.738 515 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.195 515 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.195 515 G C -0.301 174.723 174.900 0.206 0.000 1.001 515 G CA -0.566 44.557 45.100 0.038 0.000 0.759 515 G HN 0.310 nan 8.290 nan 0.000 0.494 516 F N 2.695 122.666 119.950 0.036 0.000 2.443 516 F HA 0.567 5.094 4.527 -0.000 0.000 0.353 516 F C 1.332 177.100 175.800 -0.052 0.000 1.101 516 F CA -1.979 56.024 58.000 0.004 0.000 1.226 516 F CB 0.599 39.586 39.000 -0.021 0.000 1.140 516 F HN 0.228 nan 8.300 nan 0.000 0.557 517 I N 1.828 122.461 120.570 0.105 0.000 2.342 517 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 517 I C -0.024 176.088 176.117 -0.008 0.000 1.010 517 I CA -0.877 60.399 61.300 -0.039 0.000 1.308 517 I CB 0.716 38.633 38.000 -0.139 0.000 1.400 517 I HN 0.344 nan 8.210 nan 0.000 0.488 518 L N 5.832 127.044 121.223 -0.018 0.000 3.374 518 L HA -0.210 4.130 4.340 -0.000 0.000 0.354 518 L C 0.033 176.853 176.870 -0.083 0.000 0.900 518 L CA 0.383 55.191 54.840 -0.052 0.000 0.918 518 L CB -1.267 40.763 42.059 -0.047 0.000 1.487 518 L HN 0.829 nan 8.230 nan 0.000 0.578 519 c N 1.622 120.171 118.600 -0.085 0.000 3.188 519 c HA 0.488 5.058 4.570 -0.000 0.000 0.379 519 c C 0.410 174.445 174.090 -0.092 0.000 2.263 519 c CA -0.718 55.545 56.329 -0.109 0.000 1.616 519 c CB 1.693 44.129 42.510 -0.123 0.000 2.632 519 c HN 0.697 nan 8.230 nan 0.000 0.488 520 D N 0.209 120.547 120.400 -0.102 0.000 2.253 520 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 520 D C -1.655 174.605 176.300 -0.067 0.000 1.049 520 D CA -1.015 52.936 54.000 -0.082 0.000 0.929 520 D CB 1.251 41.996 40.800 -0.091 0.000 1.176 520 D HN 0.115 nan 8.370 nan 0.000 0.437 521 P HA -0.187 nan 4.420 nan 0.000 0.206 521 P C -0.393 176.881 177.300 -0.043 0.000 1.142 521 P CA 1.086 64.161 63.100 -0.042 0.000 0.946 521 P CB -0.021 31.659 31.700 -0.034 0.000 0.777 522 N N -3.953 114.724 118.700 -0.039 0.000 6.375 522 N HA -0.145 4.595 4.740 -0.000 0.000 0.405 522 N C -1.148 174.332 175.510 -0.051 0.000 1.046 522 N CA 0.477 53.504 53.050 -0.039 0.000 1.948 522 N CB -1.707 36.757 38.487 -0.038 0.000 0.724 522 N HN -0.079 nan 8.380 nan 0.000 0.508 523 N N 0.920 119.590 118.700 -0.050 0.000 2.328 523 N HA 0.082 4.822 4.740 -0.000 0.000 0.290 523 N C 0.089 175.535 175.510 -0.107 0.000 1.355 523 N CA 0.646 53.657 53.050 -0.065 0.000 1.009 523 N CB -0.937 37.520 38.487 -0.049 0.000 1.426 523 N HN 0.487 nan 8.380 nan 0.000 0.488 524 L N -0.377 120.774 121.223 -0.119 0.000 2.849 524 L HA 0.721 5.061 4.340 -0.000 0.000 0.230 524 L C 0.045 176.779 176.870 -0.226 0.000 1.589 524 L CA -0.814 53.935 54.840 -0.152 0.000 1.664 524 L CB -0.132 41.860 42.059 -0.111 0.000 2.392 524 L HN 0.151 nan 8.230 nan 0.000 0.586 525 c N -0.904 117.570 118.600 -0.210 0.000 2.529 525 c HA 0.611 5.181 4.570 -0.000 0.000 0.329 525 c C 0.040 174.024 174.090 -0.177 0.000 1.194 525 c CA -0.605 55.564 56.329 -0.266 0.000 1.779 525 c CB 0.550 42.946 42.510 -0.189 0.000 2.322 525 c HN 0.584 nan 8.230 nan 0.000 0.500 526 H N 1.120 120.180 119.070 -0.017 0.000 2.745 526 H HA 0.457 5.013 4.556 -0.000 0.000 0.373 526 H C 0.292 175.626 175.328 0.010 0.000 1.226 526 H CA 0.576 56.626 56.048 0.003 0.000 1.435 526 H CB 0.747 30.519 29.762 0.016 0.000 1.461 526 H HN 0.849 nan 8.280 nan 0.000 0.616 527 S N -0.615 115.183 115.700 0.163 0.000 2.537 527 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 527 S C -0.042 174.609 174.600 0.085 0.000 1.142 527 S CA -0.358 57.902 58.200 0.100 0.000 0.870 527 S CB 2.584 65.821 63.200 0.062 0.000 1.112 527 S HN 0.967 nan 8.310 nan 0.000 0.466 528 G N 0.585 109.435 108.800 0.084 0.000 2.634 528 G HA2 0.614 4.574 3.960 -0.000 0.000 0.309 528 G HA3 0.614 4.574 3.960 -0.000 0.000 0.309 528 G C -0.474 174.485 174.900 0.100 0.000 1.299 528 G CA -0.537 44.614 45.100 0.086 0.000 0.798 528 G HN 0.883 nan 8.290 nan 0.000 0.490 529 R N -1.035 119.527 120.500 0.104 0.000 2.555 529 R HA 0.265 4.605 4.340 -0.000 0.000 0.312 529 R C -0.645 175.697 176.300 0.069 0.000 0.938 529 R CA 0.341 56.493 56.100 0.087 0.000 1.112 529 R CB 0.539 30.864 30.300 0.042 0.000 1.535 529 R HN 0.448 nan 8.270 nan 0.000 0.525 530 T N 1.808 116.427 114.554 0.108 0.000 2.993 530 T HA 0.632 4.982 4.350 -0.000 0.000 0.312 530 T C -1.224 173.547 174.700 0.118 0.000 1.115 530 T CA -0.512 61.576 62.100 -0.021 0.000 1.027 530 T CB 1.416 70.259 68.868 -0.041 0.000 1.116 530 T HN 0.224 nan 8.240 nan 0.000 0.464 531 F N -0.809 119.114 119.950 -0.045 0.000 2.693 531 F HA 0.744 5.271 4.527 -0.000 0.000 0.309 531 F C -1.566 174.217 175.800 -0.028 0.000 1.129 531 F CA -1.193 56.786 58.000 -0.036 0.000 0.948 531 F CB 1.023 39.995 39.000 -0.046 0.000 1.315 531 F HN 0.241 nan 8.300 nan 0.000 0.447 532 D N 1.204 121.721 120.400 0.194 0.000 2.181 532 D HA 0.756 5.396 4.640 -0.000 0.000 0.248 532 D C -0.707 175.741 176.300 0.245 0.000 1.020 532 D CA -0.079 53.998 54.000 0.129 0.000 0.891 532 D CB 2.027 42.878 40.800 0.084 0.000 1.187 532 D HN 1.009 nan 8.370 nan 0.000 0.443 533 A N 1.298 124.250 122.820 0.219 0.000 2.608 533 A HA 0.377 4.697 4.320 -0.000 0.000 0.292 533 A C -1.167 176.548 177.584 0.218 0.000 1.066 533 A CA -0.750 51.466 52.037 0.297 0.000 0.676 533 A CB 1.464 20.792 19.000 0.547 0.000 1.277 533 A HN 0.434 nan 8.150 nan 0.000 0.413 534 Q N 1.163 121.065 119.800 0.169 0.000 2.337 534 Q HA 0.592 4.932 4.340 -0.000 0.000 0.255 534 Q C -1.146 174.891 176.000 0.061 0.000 0.997 534 Q CA 0.052 55.897 55.803 0.070 0.000 0.925 534 Q CB 0.243 28.974 28.738 -0.012 0.000 1.212 534 Q HN 0.593 nan 8.270 nan 0.000 0.436 535 I N 3.383 123.992 120.570 0.066 0.000 2.562 535 I HA 0.347 4.517 4.170 -0.000 0.000 0.301 535 I C -0.703 175.404 176.117 -0.017 0.000 1.003 535 I CA -1.025 60.298 61.300 0.038 0.000 1.127 535 I CB 2.142 40.214 38.000 0.120 0.000 1.304 535 I HN 0.405 nan 8.210 nan 0.000 0.446 536 V N 7.472 127.359 119.914 -0.046 0.000 2.383 536 V HA 0.314 4.434 4.120 -0.000 0.000 0.264 536 V C -0.075 176.003 176.094 -0.027 0.000 1.001 536 V CA -0.655 61.621 62.300 -0.041 0.000 0.828 536 V CB 0.519 32.307 31.823 -0.058 0.000 1.069 536 V HN 0.433 nan 8.190 nan 0.000 0.451 537 I N 7.028 127.593 120.570 -0.008 0.000 3.192 537 I HA -0.111 4.059 4.170 -0.000 0.000 0.314 537 I C 0.898 177.022 176.117 0.011 0.000 1.243 537 I CA 1.288 62.595 61.300 0.012 0.000 1.404 537 I CB -1.097 36.926 38.000 0.039 0.000 1.374 537 I HN 0.626 nan 8.210 nan 0.000 0.522 538 I N 4.442 125.014 120.570 0.004 0.000 5.119 538 I HA 0.411 4.581 4.170 -0.000 0.000 0.164 538 I C 0.300 176.432 176.117 0.024 0.000 1.062 538 I CA -0.870 60.435 61.300 0.008 0.000 1.870 538 I CB -0.014 37.980 38.000 -0.010 0.000 1.333 538 I HN 0.254 nan 8.210 nan 0.000 0.466 539 E N 1.726 121.932 120.200 0.009 0.000 2.166 539 E HA 0.087 4.437 4.350 -0.000 0.000 0.279 539 E C 0.100 176.716 176.600 0.027 0.000 1.095 539 E CA -0.119 56.299 56.400 0.029 0.000 0.888 539 E CB 0.463 30.170 29.700 0.012 0.000 1.041 539 E HN 0.371 nan 8.360 nan 0.000 0.414 540 H N 3.634 122.711 119.070 0.012 0.000 3.170 540 H HA 0.060 4.616 4.556 -0.000 0.000 0.308 540 H C -0.041 175.307 175.328 0.032 0.000 1.006 540 H CA 1.112 57.173 56.048 0.023 0.000 1.145 540 H CB 0.496 30.264 29.762 0.010 0.000 1.647 540 H HN 0.279 nan 8.280 nan 0.000 0.883 541 K N 0.488 121.074 120.400 0.310 0.000 2.621 541 K HA 0.238 4.558 4.320 -0.000 0.000 0.233 541 K C -0.319 176.309 176.600 0.046 0.000 0.972 541 K CA -0.201 56.239 56.287 0.255 0.000 0.988 541 K CB 2.089 34.658 32.500 0.115 0.000 1.187 541 K HN 0.390 nan 8.250 nan 0.000 0.471 542 S N 2.284 117.740 115.700 -0.407 0.000 4.406 542 S HA 0.480 4.950 4.470 -0.000 0.000 0.160 542 S C 0.134 174.409 174.600 -0.542 0.000 0.981 542 S CA -0.376 57.594 58.200 -0.383 0.000 1.170 542 S CB 0.473 63.582 63.200 -0.151 0.000 1.909 542 S HN 0.271 nan 8.310 nan 0.000 0.836 543 I N 0.975 121.130 120.570 -0.691 0.000 3.191 543 I HA 0.565 4.735 4.170 -0.000 0.000 0.313 543 I C -1.564 174.415 176.117 -0.229 0.000 1.193 543 I CA -0.922 60.151 61.300 -0.378 0.000 0.968 543 I CB 2.157 40.066 38.000 -0.152 0.000 1.262 543 I HN 0.442 nan 8.210 nan 0.000 0.456 544 I N 2.940 123.466 120.570 -0.074 0.000 2.548 544 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 544 I C -0.357 175.787 176.117 0.046 0.000 1.103 544 I CA -0.382 60.863 61.300 -0.092 0.000 1.049 544 I CB 2.017 39.823 38.000 -0.324 0.000 1.232 544 I HN 0.719 nan 8.210 nan 0.000 0.429 545 C N 5.218 124.580 119.300 0.104 0.000 2.668 545 C HA 0.758 5.218 4.460 -0.000 0.000 0.355 545 C C -2.469 172.594 174.990 0.122 0.000 1.277 545 C CA -2.381 56.712 59.018 0.126 0.000 1.787 545 C CB 1.594 29.425 27.740 0.153 0.000 2.233 545 C HN 0.475 nan 8.230 nan 0.000 0.495 546 P HA 0.216 nan 4.420 nan 0.000 0.263 546 P C 0.923 178.282 177.300 0.097 0.000 1.162 546 P CA 2.480 65.629 63.100 0.082 0.000 0.758 546 P CB -0.047 31.686 31.700 0.055 0.000 0.773 547 G N 1.253 110.111 108.800 0.096 0.000 2.176 547 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 547 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 547 G C -0.145 174.823 174.900 0.114 0.000 0.986 547 G CA 0.002 45.150 45.100 0.080 0.000 0.643 547 G HN 0.644 nan 8.290 nan 0.000 0.522 548 Y N 1.636 121.953 120.300 0.028 0.000 2.397 548 Y HA 0.569 5.119 4.550 0.000 0.000 0.335 548 Y C 0.388 176.303 175.900 0.024 0.000 1.213 548 Y CA 0.257 58.380 58.100 0.039 0.000 1.391 548 Y CB 0.584 39.084 38.460 0.067 0.000 1.293 548 Y HN 0.230 nan 8.280 nan 0.000 0.557 549 N N 2.691 121.074 118.700 -0.530 0.000 2.272 549 N HA 0.811 5.551 4.740 -0.000 0.000 0.305 549 N C -1.699 173.511 175.510 -0.500 0.000 1.103 549 N CA -0.386 52.453 53.050 -0.351 0.000 0.791 549 N CB 1.945 40.298 38.487 -0.223 0.000 1.356 549 N HN 0.807 nan 8.380 nan 0.000 0.486 550 A N 0.499 123.225 122.820 -0.157 0.000 2.564 550 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 550 A C -1.497 176.100 177.584 0.022 0.000 1.102 550 A CA -0.505 51.504 52.037 -0.047 0.000 0.660 550 A CB 0.671 19.762 19.000 0.151 0.000 1.283 550 A HN 0.369 nan 8.150 nan 0.000 0.430 551 V N 0.889 120.839 119.914 0.060 0.000 2.607 551 V HA 0.541 4.661 4.120 -0.000 0.000 0.289 551 V C -0.098 176.086 176.094 0.150 0.000 1.053 551 V CA -0.062 62.281 62.300 0.070 0.000 0.996 551 V CB 1.154 33.026 31.823 0.080 0.000 0.995 551 V HN 0.922 nan 8.190 nan 0.000 0.476 552 L N 4.651 125.932 121.223 0.097 0.000 2.346 552 L HA 0.656 4.996 4.340 -0.000 0.000 0.276 552 L C -0.671 176.255 176.870 0.094 0.000 1.006 552 L CA -0.189 54.763 54.840 0.187 0.000 0.817 552 L CB 1.732 43.871 42.059 0.132 0.000 1.272 552 L HN 0.644 nan 8.230 nan 0.000 0.421 553 H N 5.907 125.063 119.070 0.143 0.000 2.587 553 H HA 0.402 4.958 4.556 -0.000 0.000 0.325 553 H C 0.171 175.566 175.328 0.112 0.000 1.012 553 H CA -0.426 55.676 56.048 0.090 0.000 1.213 553 H CB 2.234 32.047 29.762 0.084 0.000 1.431 553 H HN 0.734 nan 8.280 nan 0.000 0.492 554 I N 1.612 122.207 120.570 0.043 0.000 3.039 554 I HA -0.030 4.140 4.170 -0.000 0.000 0.270 554 I C 0.758 176.847 176.117 -0.048 0.000 1.150 554 I CA 0.351 61.632 61.300 -0.031 0.000 1.448 554 I CB 0.261 38.094 38.000 -0.278 0.000 1.197 554 I HN 0.596 nan 8.210 nan 0.000 0.450 555 H N -1.865 117.269 119.070 0.107 0.000 4.405 555 H HA 0.153 4.709 4.556 -0.000 0.000 0.433 555 H C 1.103 176.481 175.328 0.082 0.000 1.169 555 H CA 0.226 56.328 56.048 0.089 0.000 0.658 555 H CB -0.879 28.916 29.762 0.056 0.000 1.027 555 H HN -0.168 nan 8.280 nan 0.000 0.772 556 T N -0.424 114.358 114.554 0.380 0.000 3.202 556 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 556 T C 0.643 175.432 174.700 0.149 0.000 1.183 556 T CA 0.545 62.765 62.100 0.200 0.000 1.055 556 T CB -1.990 66.945 68.868 0.111 0.000 0.898 556 T HN 0.685 nan 8.240 nan 0.000 0.555 557 C N 1.313 120.694 119.300 0.136 0.000 2.341 557 C HA 0.896 5.356 4.460 -0.000 0.000 0.338 557 C C 0.272 175.162 174.990 -0.167 0.000 1.257 557 C CA -2.184 56.816 59.018 -0.029 0.000 1.883 557 C CB -0.406 27.273 27.740 -0.103 0.000 2.334 557 C HN 0.616 nan 8.230 nan 0.000 0.524 558 I N -0.358 120.072 120.570 -0.233 0.000 3.217 558 I HA 1.020 5.190 4.170 -0.000 0.000 0.308 558 I C -0.475 175.520 176.117 -0.204 0.000 1.091 558 I CA -0.731 60.327 61.300 -0.404 0.000 1.013 558 I CB 1.663 39.418 38.000 -0.408 0.000 1.250 558 I HN 0.861 nan 8.210 nan 0.000 0.496 559 E N 0.922 121.025 120.200 -0.163 0.000 3.086 559 E HA 0.192 4.542 4.350 -0.000 0.000 0.312 559 E C -1.579 174.995 176.600 -0.045 0.000 1.147 559 E CA -0.436 55.918 56.400 -0.076 0.000 0.914 559 E CB 0.440 30.111 29.700 -0.047 0.000 1.154 559 E HN 0.788 nan 8.360 nan 0.000 0.475 560 E N 1.330 121.511 120.200 -0.032 0.000 2.442 560 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 560 E C -1.181 175.407 176.600 -0.020 0.000 1.004 560 E CA 0.277 56.662 56.400 -0.025 0.000 0.928 560 E CB 1.028 30.712 29.700 -0.025 0.000 0.937 560 E HN 0.360 nan 8.360 nan 0.000 0.446 561 V N 3.562 123.462 119.914 -0.022 0.000 2.969 561 V HA 0.367 4.487 4.120 -0.000 0.000 0.304 561 V C -1.672 174.405 176.094 -0.029 0.000 1.192 561 V CA -0.631 61.650 62.300 -0.033 0.000 0.962 561 V CB 2.074 33.879 31.823 -0.030 0.000 1.045 561 V HN 0.824 nan 8.190 nan 0.000 0.428 562 E N 5.070 125.245 120.200 -0.042 0.000 2.216 562 E HA 0.452 4.802 4.350 -0.000 0.000 0.260 562 E C -0.791 175.797 176.600 -0.021 0.000 0.880 562 E CA -0.898 55.495 56.400 -0.012 0.000 0.765 562 E CB 1.511 31.199 29.700 -0.021 0.000 1.174 562 E HN 0.728 nan 8.360 nan 0.000 0.417 563 I N 3.261 123.857 120.570 0.044 0.000 2.460 563 I HA 0.080 4.250 4.170 -0.000 0.000 0.297 563 I C 1.467 177.588 176.117 0.006 0.000 1.139 563 I CA -0.187 61.117 61.300 0.007 0.000 1.340 563 I CB 0.226 38.262 38.000 0.059 0.000 1.444 563 I HN 0.497 nan 8.210 nan 0.000 0.557 564 T N 2.732 117.263 114.554 -0.039 0.000 2.643 564 T HA 0.090 4.440 4.350 -0.000 0.000 0.264 564 T C 0.830 175.526 174.700 -0.007 0.000 1.045 564 T CA 0.787 62.872 62.100 -0.025 0.000 1.155 564 T CB -0.173 68.667 68.868 -0.047 0.000 0.863 564 T HN 0.793 nan 8.240 nan 0.000 0.420 565 A N 0.968 123.778 122.820 -0.017 0.000 2.475 565 A HA 0.671 4.991 4.320 -0.000 0.000 0.301 565 A C -1.340 176.241 177.584 -0.005 0.000 1.059 565 A CA -1.250 50.785 52.037 -0.004 0.000 0.710 565 A CB 1.288 20.284 19.000 -0.007 0.000 1.288 565 A HN 0.559 nan 8.150 nan 0.000 0.408 566 L N 1.250 122.474 121.223 0.002 0.000 2.307 566 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 566 L C 0.434 177.299 176.870 -0.008 0.000 1.023 566 L CA -0.467 54.371 54.840 -0.002 0.000 0.810 566 L CB -0.180 41.877 42.059 -0.002 0.000 1.231 566 L HN 0.566 nan 8.230 nan 0.000 0.423 567 I N -0.093 120.472 120.570 -0.007 0.000 3.691 567 I HA 0.166 4.336 4.170 -0.000 0.000 0.226 567 I C 0.452 176.559 176.117 -0.017 0.000 1.020 567 I CA 0.398 61.693 61.300 -0.008 0.000 1.479 567 I CB -0.408 37.592 38.000 0.000 0.000 1.350 567 I HN 0.571 nan 8.210 nan 0.000 0.438 568 C N 1.595 120.886 119.300 -0.015 0.000 2.456 568 C HA 0.549 5.009 4.460 -0.000 0.000 0.325 568 C C 0.364 175.335 174.990 -0.031 0.000 1.217 568 C CA -0.603 58.400 59.018 -0.024 0.000 1.687 568 C CB 1.582 29.312 27.740 -0.016 0.000 2.270 568 C HN 0.329 nan 8.230 nan 0.000 0.499 569 L N 3.749 124.944 121.223 -0.046 0.000 2.328 569 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 569 L C 0.185 177.029 176.870 -0.044 0.000 1.111 569 L CA 0.020 54.827 54.840 -0.055 0.000 0.909 569 L CB 0.390 42.399 42.059 -0.084 0.000 1.277 569 L HN 0.680 nan 8.230 nan 0.000 0.433 570 V N 4.826 124.719 119.914 -0.034 0.000 2.485 570 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 570 V C 0.367 176.441 176.094 -0.034 0.000 1.022 570 V CA -0.232 62.050 62.300 -0.030 0.000 1.067 570 V CB 0.830 32.637 31.823 -0.027 0.000 0.967 570 V HN 0.737 nan 8.190 nan 0.000 0.479 571 D N 4.963 125.343 120.400 -0.032 0.000 2.360 571 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 571 D C 0.708 176.991 176.300 -0.028 0.000 1.184 571 D CA -0.129 53.853 54.000 -0.031 0.000 0.930 571 D CB 1.541 42.324 40.800 -0.027 0.000 1.161 571 D HN 0.649 nan 8.370 nan 0.000 0.447 572 K N -0.031 120.353 120.400 -0.026 0.000 2.404 572 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 572 K C -0.013 176.574 176.600 -0.021 0.000 1.023 572 K CA 0.058 56.330 56.287 -0.025 0.000 1.094 572 K CB 0.037 32.523 32.500 -0.024 0.000 0.841 572 K HN 0.284 nan 8.250 nan 0.000 0.523 573 K N 0.433 120.821 120.400 -0.020 0.000 2.312 573 K HA 0.166 4.486 4.320 -0.000 0.000 0.287 573 K C 0.124 176.714 176.600 -0.016 0.000 1.062 573 K CA 0.017 56.294 56.287 -0.017 0.000 0.934 573 K CB 1.276 33.767 32.500 -0.016 0.000 1.027 573 K HN -0.091 nan 8.250 nan 0.000 0.478 574 S N 3.120 118.811 115.700 -0.014 0.000 3.365 574 S HA -0.221 4.249 4.470 -0.000 0.000 0.377 574 S C 1.068 175.660 174.600 -0.014 0.000 1.043 574 S CA 1.237 59.429 58.200 -0.013 0.000 1.101 574 S CB -1.798 61.396 63.200 -0.011 0.000 0.900 574 S HN 1.578 nan 8.310 nan 0.000 0.480 575 G N -0.208 108.582 108.800 -0.018 0.000 2.168 575 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 575 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 575 G C -0.293 174.597 174.900 -0.018 0.000 0.997 575 G CA 0.467 45.555 45.100 -0.020 0.000 0.708 575 G HN 0.673 nan 8.290 nan 0.000 0.520 576 E N 0.870 121.060 120.200 -0.017 0.000 2.351 576 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 576 E C 1.118 177.707 176.600 -0.019 0.000 1.031 576 E CA 0.242 56.632 56.400 -0.016 0.000 0.911 576 E CB 0.439 30.129 29.700 -0.016 0.000 0.986 576 E HN 0.506 nan 8.360 nan 0.000 0.446 577 K N 1.031 121.421 120.400 -0.016 0.000 2.188 577 K HA 0.031 4.351 4.320 -0.000 0.000 0.246 577 K C 0.974 177.562 176.600 -0.021 0.000 1.026 577 K CA -0.114 56.162 56.287 -0.017 0.000 0.871 577 K CB 0.480 32.973 32.500 -0.012 0.000 1.042 577 K HN 0.365 nan 8.250 nan 0.000 0.509 578 S N -0.049 115.636 115.700 -0.024 0.000 2.298 578 S HA 0.147 4.617 4.470 -0.000 0.000 0.245 578 S C 0.486 175.072 174.600 -0.024 0.000 1.230 578 S CA 0.387 58.569 58.200 -0.030 0.000 1.009 578 S CB 0.454 63.630 63.200 -0.040 0.000 1.019 578 S HN 0.566 nan 8.310 nan 0.000 0.459 579 K N -0.655 119.729 120.400 -0.026 0.000 2.755 579 K HA 0.228 4.548 4.320 -0.000 0.000 0.214 579 K C -0.103 176.485 176.600 -0.020 0.000 1.572 579 K CA 0.435 56.710 56.287 -0.020 0.000 1.020 579 K CB -0.264 32.225 32.500 -0.018 0.000 1.905 579 K HN 0.721 nan 8.250 nan 0.000 0.467 580 T N 0.253 114.793 114.554 -0.025 0.000 2.934 580 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 580 T C -0.105 174.576 174.700 -0.032 0.000 1.005 580 T CA -0.920 61.166 62.100 -0.023 0.000 1.041 580 T CB 1.253 70.109 68.868 -0.020 0.000 1.042 580 T HN -0.018 nan 8.240 nan 0.000 0.505 581 R N 2.276 122.761 120.500 -0.025 0.000 2.489 581 R HA 0.305 4.645 4.340 -0.000 0.000 0.287 581 R C -2.252 174.023 176.300 -0.042 0.000 1.053 581 R CA -1.142 54.941 56.100 -0.029 0.000 1.036 581 R CB -0.138 30.153 30.300 -0.015 0.000 0.966 581 R HN 0.546 nan 8.270 nan 0.000 0.432 582 P HA 0.226 nan 4.420 nan 0.000 0.278 582 P C 0.126 177.399 177.300 -0.045 0.000 1.258 582 P CA -0.663 62.368 63.100 -0.114 0.000 0.811 582 P CB 0.834 32.394 31.700 -0.234 0.000 1.063 583 R N 0.652 121.165 120.500 0.022 0.000 2.119 583 R HA 0.137 4.477 4.340 -0.000 0.000 0.222 583 R C 0.779 177.201 176.300 0.203 0.000 1.088 583 R CA 1.053 57.236 56.100 0.138 0.000 0.984 583 R CB -0.752 29.687 30.300 0.232 0.000 0.884 583 R HN 0.629 nan 8.270 nan 0.000 0.447 584 F N -2.778 117.162 119.950 -0.016 0.000 2.613 584 F HA 0.670 5.197 4.527 0.000 0.000 0.314 584 F C -0.890 174.889 175.800 -0.034 0.000 1.075 584 F CA -1.610 56.374 58.000 -0.026 0.000 0.945 584 F CB 1.646 40.627 39.000 -0.032 0.000 1.310 584 F HN -0.318 nan 8.300 nan 0.000 0.467 585 V N 3.364 123.297 119.914 0.032 0.000 2.409 585 V HA 0.420 4.540 4.120 -0.000 0.000 0.290 585 V C -0.378 175.739 176.094 0.038 0.000 1.017 585 V CA -0.549 61.712 62.300 -0.066 0.000 0.841 585 V CB 1.263 33.054 31.823 -0.054 0.000 1.003 585 V HN 0.955 nan 8.190 nan 0.000 0.426 586 K N 3.680 124.103 120.400 0.039 0.000 2.273 586 K HA 0.366 4.686 4.320 -0.000 0.000 0.240 586 K C 0.294 176.907 176.600 0.021 0.000 1.056 586 K CA -0.368 55.961 56.287 0.071 0.000 0.910 586 K CB 0.572 33.139 32.500 0.111 0.000 1.196 586 K HN 0.816 nan 8.250 nan 0.000 0.509 587 Q N 0.270 120.080 119.800 0.017 0.000 2.382 587 Q HA -0.043 4.297 4.340 -0.000 0.000 0.229 587 Q C -0.718 175.296 176.000 0.023 0.000 1.006 587 Q CA 0.313 56.142 55.803 0.042 0.000 0.916 587 Q CB 0.648 29.420 28.738 0.057 0.000 1.235 587 Q HN 0.614 nan 8.270 nan 0.000 0.512 588 D N 0.601 121.014 120.400 0.022 0.000 2.983 588 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 588 D C -0.870 175.426 176.300 -0.007 0.000 1.174 588 D CA 1.200 55.203 54.000 0.005 0.000 0.831 588 D CB -0.358 40.445 40.800 0.005 0.000 1.104 588 D HN 0.531 nan 8.370 nan 0.000 0.421 589 Q N -1.034 118.760 119.800 -0.010 0.000 2.306 589 Q HA 0.668 5.008 4.340 -0.000 0.000 0.269 589 Q C -0.705 175.278 176.000 -0.028 0.000 1.053 589 Q CA -0.901 54.886 55.803 -0.025 0.000 0.879 589 Q CB 2.324 31.040 28.738 -0.037 0.000 1.344 589 Q HN -0.007 nan 8.270 nan 0.000 0.464 590 V N 0.497 120.390 119.914 -0.035 0.000 2.789 590 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 590 V C -0.496 175.578 176.094 -0.033 0.000 1.073 590 V CA -0.814 61.466 62.300 -0.033 0.000 0.921 590 V CB 1.124 32.925 31.823 -0.037 0.000 1.009 590 V HN 1.033 nan 8.190 nan 0.000 0.426 591 C N 3.542 122.829 119.300 -0.020 0.000 3.292 591 C HA 0.731 5.191 4.460 -0.000 0.000 0.338 591 C C -1.193 173.804 174.990 0.013 0.000 1.323 591 C CA -0.968 58.041 59.018 -0.014 0.000 1.232 591 C CB 0.984 28.708 27.740 -0.027 0.000 1.517 591 C HN 1.022 nan 8.230 nan 0.000 0.470 592 I N 1.272 121.852 120.570 0.016 0.000 2.354 592 I HA 0.822 4.992 4.170 -0.000 0.000 0.292 592 I C 0.106 176.245 176.117 0.036 0.000 0.989 592 I CA -0.294 61.031 61.300 0.041 0.000 1.188 592 I CB 1.063 39.083 38.000 0.034 0.000 1.342 592 I HN 1.218 nan 8.210 nan 0.000 0.457 593 A N 5.787 128.639 122.820 0.054 0.000 2.569 593 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 593 A C -0.966 176.612 177.584 -0.011 0.000 1.136 593 A CA -0.945 51.105 52.037 0.022 0.000 0.710 593 A CB 1.991 21.005 19.000 0.024 0.000 1.303 593 A HN 0.812 nan 8.150 nan 0.000 0.413 594 R N -0.154 120.313 120.500 -0.054 0.000 2.428 594 R HA 0.671 5.011 4.340 -0.000 0.000 0.294 594 R C -1.749 174.414 176.300 -0.227 0.000 1.000 594 R CA -0.419 55.602 56.100 -0.132 0.000 0.960 594 R CB 0.632 30.875 30.300 -0.094 0.000 1.076 594 R HN 0.536 nan 8.270 nan 0.000 0.475 595 L N 3.358 124.295 121.223 -0.476 0.000 2.386 595 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 595 L C -0.295 176.228 176.870 -0.579 0.000 0.993 595 L CA -0.411 54.077 54.840 -0.585 0.000 0.819 595 L CB 1.995 43.481 42.059 -0.956 0.000 1.294 595 L HN 0.515 nan 8.230 nan 0.000 0.414 596 R N 0.599 120.909 120.500 -0.316 0.000 2.534 596 R HA 0.715 5.055 4.340 -0.000 0.000 0.301 596 R C -0.876 175.352 176.300 -0.122 0.000 0.961 596 R CA -0.626 55.356 56.100 -0.196 0.000 0.871 596 R CB 2.242 32.475 30.300 -0.111 0.000 1.170 596 R HN 0.756 nan 8.270 nan 0.000 0.446 597 T N -0.714 113.806 114.554 -0.057 0.000 2.794 597 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 597 T C 1.255 175.956 174.700 0.001 0.000 0.987 597 T CA -0.551 61.545 62.100 -0.007 0.000 0.993 597 T CB 1.952 70.850 68.868 0.051 0.000 0.939 597 T HN 0.595 nan 8.240 nan 0.000 0.449 598 A N 3.826 126.644 122.820 -0.004 0.000 1.869 598 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 598 A C 1.423 179.016 177.584 0.016 0.000 1.203 598 A CA 1.468 53.505 52.037 0.001 0.000 0.638 598 A CB -1.287 17.711 19.000 -0.004 0.000 0.831 598 A HN 1.202 nan 8.150 nan 0.000 0.450 599 G N -2.359 106.456 108.800 0.026 0.000 2.521 599 G HA2 0.487 4.447 3.960 -0.000 0.000 0.323 599 G HA3 0.487 4.447 3.960 -0.000 0.000 0.323 599 G C -0.253 174.684 174.900 0.062 0.000 1.211 599 G CA 0.164 45.291 45.100 0.045 0.000 0.979 599 G HN 0.261 nan 8.290 nan 0.000 0.490 600 T N 0.600 115.203 114.554 0.081 0.000 2.926 600 T HA 0.391 4.741 4.350 -0.000 0.000 0.307 600 T C -0.109 174.659 174.700 0.114 0.000 1.059 600 T CA 0.255 62.409 62.100 0.090 0.000 1.122 600 T CB 0.793 69.710 68.868 0.082 0.000 0.972 600 T HN 0.140 nan 8.240 nan 0.000 0.545 601 I N 1.177 121.809 120.570 0.104 0.000 2.534 601 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 601 I C 0.062 176.242 176.117 0.106 0.000 1.077 601 I CA -0.739 60.618 61.300 0.096 0.000 1.051 601 I CB 1.717 39.747 38.000 0.050 0.000 1.234 601 I HN 0.737 nan 8.210 nan 0.000 0.425 602 C N 6.747 126.151 119.300 0.172 0.000 2.644 602 C HA 0.574 5.034 4.460 -0.000 0.000 0.417 602 C C 0.533 175.648 174.990 0.209 0.000 1.304 602 C CA 0.004 59.139 59.018 0.195 0.000 2.035 602 C CB 0.036 27.914 27.740 0.230 0.000 2.673 602 C HN 0.579 nan 8.230 nan 0.000 0.602 603 L N 2.709 124.020 121.223 0.147 0.000 2.630 603 L HA 0.654 4.994 4.340 -0.000 0.000 0.258 603 L C -0.950 175.999 176.870 0.131 0.000 1.072 603 L CA -0.467 54.425 54.840 0.087 0.000 0.885 603 L CB 1.992 44.042 42.059 -0.014 0.000 1.502 603 L HN 0.528 nan 8.230 nan 0.000 0.406 604 E N -0.255 120.009 120.200 0.106 0.000 2.388 604 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 604 E C -1.479 175.188 176.600 0.112 0.000 1.046 604 E CA -0.585 55.919 56.400 0.173 0.000 0.825 604 E CB 2.047 31.865 29.700 0.197 0.000 1.243 604 E HN 0.612 nan 8.360 nan 0.000 0.438 605 T N -1.275 113.357 114.554 0.131 0.000 2.897 605 T HA 0.258 4.608 4.350 -0.000 0.000 0.294 605 T C 1.241 176.046 174.700 0.175 0.000 1.004 605 T CA -0.554 61.628 62.100 0.136 0.000 1.106 605 T CB 0.489 69.434 68.868 0.129 0.000 0.949 605 T HN 0.460 nan 8.240 nan 0.000 0.520 606 F N 2.455 122.450 119.950 0.074 0.000 2.037 606 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 606 F C 2.592 178.422 175.800 0.050 0.000 1.132 606 F CA 2.418 60.459 58.000 0.069 0.000 1.211 606 F CB -0.257 38.780 39.000 0.061 0.000 0.951 606 F HN 0.728 nan 8.300 nan 0.000 0.503 607 K N -0.268 120.310 120.400 0.297 0.000 2.293 607 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 607 K C -0.342 176.239 176.600 -0.032 0.000 1.045 607 K CA 1.402 57.777 56.287 0.147 0.000 0.933 607 K CB -0.325 32.264 32.500 0.148 0.000 0.736 607 K HN 0.290 nan 8.250 nan 0.000 0.463 608 D N 0.014 120.406 120.400 -0.015 0.000 2.303 608 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 608 D C -0.500 175.809 176.300 0.015 0.000 1.068 608 D CA -0.472 53.495 54.000 -0.055 0.000 0.830 608 D CB 0.599 41.456 40.800 0.094 0.000 1.109 608 D HN -0.001 nan 8.370 nan 0.000 0.496 609 F N 1.516 121.419 119.950 -0.078 0.000 2.547 609 F HA -0.198 4.329 4.527 0.000 0.000 0.192 609 F C -1.103 174.607 175.800 -0.151 0.000 1.038 609 F CA -0.455 57.485 58.000 -0.100 0.000 0.852 609 F CB -1.005 37.957 39.000 -0.064 0.000 0.753 609 F HN 0.394 nan 8.300 nan 0.000 0.840 610 P HA -0.218 nan 4.420 nan 0.000 0.226 610 P C 1.421 178.571 177.300 -0.250 0.000 1.153 610 P CA 1.368 64.173 63.100 -0.493 0.000 0.777 610 P CB 0.146 31.118 31.700 -1.214 0.000 0.794 611 Q N -0.998 118.749 119.800 -0.089 0.000 2.500 611 Q HA -0.034 4.306 4.340 -0.000 0.000 0.213 611 Q C 1.417 177.473 176.000 0.094 0.000 0.974 611 Q CA 0.979 56.789 55.803 0.010 0.000 0.918 611 Q CB -0.770 27.979 28.738 0.018 0.000 0.980 611 Q HN 0.314 nan 8.270 nan 0.000 0.505 612 M N -0.224 119.440 119.600 0.107 0.000 2.383 612 M HA 0.243 4.723 4.480 -0.000 0.000 0.247 612 M C 1.091 177.485 176.300 0.158 0.000 1.117 612 M CA 0.691 56.116 55.300 0.209 0.000 0.995 612 M CB 0.886 33.575 32.600 0.148 0.000 1.480 612 M HN 0.345 nan 8.290 nan 0.000 0.485 613 G N 0.192 109.067 108.800 0.126 0.000 2.881 613 G HA2 0.076 4.036 3.960 -0.000 0.000 0.198 613 G HA3 0.076 4.036 3.960 -0.000 0.000 0.198 613 G C 0.648 175.749 174.900 0.335 0.000 1.081 613 G CA -0.308 44.899 45.100 0.178 0.000 0.787 613 G HN 0.273 nan 8.290 nan 0.000 0.622 614 R N 0.797 121.516 120.500 0.364 0.000 2.401 614 R HA 0.442 4.782 4.340 -0.000 0.000 0.299 614 R C -0.599 175.844 176.300 0.238 0.000 1.064 614 R CA -0.217 56.076 56.100 0.321 0.000 1.000 614 R CB 0.004 30.499 30.300 0.326 0.000 0.973 614 R HN 0.263 nan 8.270 nan 0.000 0.438 615 F N 0.254 120.272 119.950 0.114 0.000 2.654 615 F HA 0.686 5.213 4.527 -0.000 0.000 0.334 615 F C -0.710 175.151 175.800 0.103 0.000 1.078 615 F CA -1.064 56.994 58.000 0.096 0.000 0.986 615 F CB 1.700 40.752 39.000 0.085 0.000 1.362 615 F HN 0.367 nan 8.300 nan 0.000 0.498 616 T N 1.563 116.293 114.554 0.293 0.000 2.886 616 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 616 T C -1.730 173.196 174.700 0.377 0.000 1.012 616 T CA -0.660 61.532 62.100 0.153 0.000 0.982 616 T CB 1.181 70.078 68.868 0.048 0.000 1.018 616 T HN 0.656 nan 8.240 nan 0.000 0.451 617 L N 4.130 125.535 121.223 0.304 0.000 2.268 617 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 617 L C 0.398 177.381 176.870 0.188 0.000 1.064 617 L CA -0.155 54.864 54.840 0.298 0.000 0.824 617 L CB 0.571 42.813 42.059 0.304 0.000 1.202 617 L HN 0.707 nan 8.230 nan 0.000 0.433 618 R N 2.473 123.091 120.500 0.196 0.000 2.295 618 R HA 0.443 4.782 4.340 -0.000 0.000 0.324 618 R C -1.025 175.345 176.300 0.116 0.000 0.968 618 R CA -0.335 55.842 56.100 0.128 0.000 0.837 618 R CB 0.808 31.189 30.300 0.134 0.000 1.133 618 R HN 0.486 nan 8.270 nan 0.000 0.450 619 D N 3.397 123.843 120.400 0.078 0.000 2.502 619 D HA 0.266 4.906 4.640 -0.000 0.000 0.249 619 D C -0.196 176.120 176.300 0.026 0.000 1.092 619 D CA -0.160 53.868 54.000 0.048 0.000 0.839 619 D CB 1.078 41.916 40.800 0.064 0.000 1.264 619 D HN 0.671 nan 8.370 nan 0.000 0.511 620 E N 1.361 121.572 120.200 0.017 0.000 3.213 620 E HA -0.263 4.087 4.350 -0.000 0.000 0.374 620 E C 1.221 177.834 176.600 0.021 0.000 1.500 620 E CA 2.136 58.545 56.400 0.015 0.000 1.497 620 E CB -1.343 28.364 29.700 0.012 0.000 1.692 620 E HN 0.550 nan 8.360 nan 0.000 0.494 621 G N -0.117 108.691 108.800 0.015 0.000 2.615 621 G HA2 0.051 4.011 3.960 -0.000 0.000 0.213 621 G HA3 0.051 4.011 3.960 -0.000 0.000 0.213 621 G C -0.169 174.734 174.900 0.005 0.000 1.215 621 G CA 0.386 45.493 45.100 0.011 0.000 0.843 621 G HN 0.218 nan 8.290 nan 0.000 0.571 622 K N 1.539 121.940 120.400 0.002 0.000 2.547 622 K HA 0.021 4.341 4.320 -0.000 0.000 0.275 622 K C -0.099 176.498 176.600 -0.006 0.000 1.001 622 K CA 0.378 56.662 56.287 -0.005 0.000 1.111 622 K CB 0.130 32.623 32.500 -0.011 0.000 0.832 622 K HN 0.125 nan 8.250 nan 0.000 0.485 623 T N 5.444 119.991 114.554 -0.013 0.000 2.987 623 T HA 0.094 4.444 4.350 -0.000 0.000 0.288 623 T C 1.457 176.150 174.700 -0.012 0.000 0.981 623 T CA -0.144 61.950 62.100 -0.010 0.000 1.031 623 T CB -0.168 68.685 68.868 -0.026 0.000 0.976 623 T HN 0.515 nan 8.240 nan 0.000 0.612 624 I N 2.002 122.567 120.570 -0.009 0.000 2.614 624 I HA 0.081 4.251 4.170 -0.000 0.000 0.258 624 I C 0.981 177.077 176.117 -0.035 0.000 1.189 624 I CA 0.610 61.873 61.300 -0.063 0.000 1.462 624 I CB 0.080 38.009 38.000 -0.119 0.000 1.092 624 I HN 0.625 nan 8.210 nan 0.000 0.442 625 A N -0.225 122.600 122.820 0.009 0.000 2.604 625 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 625 A C -1.084 176.483 177.584 -0.028 0.000 1.067 625 A CA -0.529 51.510 52.037 0.003 0.000 0.683 625 A CB 1.134 20.153 19.000 0.032 0.000 1.281 625 A HN 0.025 nan 8.150 nan 0.000 0.407 626 I N 0.269 120.780 120.570 -0.097 0.000 2.740 626 I HA 0.799 4.969 4.170 -0.000 0.000 0.303 626 I C 0.501 176.407 176.117 -0.351 0.000 1.044 626 I CA -0.443 60.725 61.300 -0.219 0.000 1.064 626 I CB 2.650 40.554 38.000 -0.159 0.000 1.249 626 I HN 1.080 nan 8.210 nan 0.000 0.433 627 G N 3.280 111.685 108.800 -0.658 0.000 2.387 627 G HA2 0.383 4.343 3.960 -0.000 0.000 0.294 627 G HA3 0.383 4.343 3.960 -0.000 0.000 0.294 627 G C -2.083 172.414 174.900 -0.672 0.000 1.509 627 G CA -0.836 43.881 45.100 -0.638 0.000 0.806 627 G HN 0.461 nan 8.290 nan 0.000 0.546 628 K N -0.213 120.051 120.400 -0.226 0.000 2.207 628 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 628 K C -0.542 176.243 176.600 0.307 0.000 0.941 628 K CA -0.898 55.399 56.287 0.017 0.000 0.825 628 K CB 3.042 35.320 32.500 -0.370 0.000 1.119 628 K HN 0.394 nan 8.250 nan 0.000 0.430 629 V N 5.691 125.871 119.914 0.443 0.000 2.408 629 V HA 0.099 4.219 4.120 -0.000 0.000 0.267 629 V C 0.573 176.809 176.094 0.237 0.000 1.047 629 V CA -0.044 62.461 62.300 0.341 0.000 0.937 629 V CB 0.023 31.885 31.823 0.064 0.000 0.999 629 V HN 0.777 nan 8.190 nan 0.000 0.472 630 L N 5.231 126.579 121.223 0.207 0.000 2.249 630 L HA 0.342 4.682 4.340 -0.000 0.000 0.207 630 L C 1.050 177.995 176.870 0.125 0.000 1.090 630 L CA 0.578 55.508 54.840 0.149 0.000 0.802 630 L CB 0.031 42.155 42.059 0.109 0.000 0.947 630 L HN 0.588 nan 8.230 nan 0.000 0.453 631 K N 0.084 120.563 120.400 0.132 0.000 2.542 631 K HA 0.382 4.702 4.320 -0.000 0.000 0.259 631 K C -1.717 174.954 176.600 0.119 0.000 0.932 631 K CA -0.626 55.721 56.287 0.099 0.000 0.820 631 K CB 2.532 35.078 32.500 0.077 0.000 1.345 631 K HN -0.143 nan 8.250 nan 0.000 0.432 632 L N 3.872 125.138 121.223 0.073 0.000 2.360 632 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 632 L C -0.338 176.567 176.870 0.058 0.000 1.057 632 L CA -0.659 54.230 54.840 0.081 0.000 0.803 632 L CB 1.660 43.720 42.059 0.001 0.000 1.207 632 L HN 0.462 nan 8.230 nan 0.000 0.445 633 V N 1.785 121.745 119.914 0.077 0.000 3.406 633 V HA 0.541 4.661 4.120 -0.000 0.000 0.305 633 V C -1.838 174.269 176.094 0.022 0.000 1.136 633 V CA -1.590 60.734 62.300 0.040 0.000 1.011 633 V CB 0.014 31.857 31.823 0.033 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