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 3kdg_1_A DATA FIRST_RESID 433 DATA SEQUENCE MDRVPIMYPI GQMHGTYILA QNENGLYIID QHAAQERIKY EYFREKVGEV DATA SEQUENCE EPEVQEMIVP LTFHYSTNEA LIIEQHKQEL ESVGVFLESF GSNSYIVRCH DATA SEQUENCE PAWFPKGEEA ELIEEIIQQV LDSKNIDIKK LREEAAIMMS CKGXXXXNRH DATA SEQUENCE LRNDEIKALL DDLRSTSDPF TCPHGRPIII HHSTYEMEKM FKRVM 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 433 M HA 0.000 nan 4.480 nan 0.000 0.227 433 M C 0.000 176.312 176.300 0.020 0.000 1.140 433 M CA 0.000 55.305 55.300 0.009 0.000 0.988 433 M CB 0.000 32.613 32.600 0.022 0.000 1.302 434 D N 3.927 124.339 120.400 0.020 0.000 2.458 434 D HA 0.125 4.802 4.640 0.061 0.000 0.243 434 D C -0.148 176.186 176.300 0.057 0.000 1.146 434 D CA 0.352 54.370 54.000 0.030 0.000 0.877 434 D CB 0.864 41.679 40.800 0.025 0.000 1.176 434 D HN 0.427 nan 8.370 nan 0.000 0.461 435 R N 1.825 122.348 120.500 0.037 0.000 2.442 435 R HA 0.173 4.550 4.340 0.061 0.000 0.291 435 R C -0.464 175.855 176.300 0.031 0.000 1.069 435 R CA -0.610 55.508 56.100 0.031 0.000 1.022 435 R CB 0.458 30.757 30.300 -0.001 0.000 0.976 435 R HN 0.181 nan 8.270 nan 0.000 0.443 436 V N 7.622 127.555 119.914 0.031 0.000 2.694 436 V HA 0.013 4.169 4.120 0.061 0.000 0.306 436 V C -1.797 174.243 176.094 -0.089 0.000 1.054 436 V CA -0.715 61.572 62.300 -0.021 0.000 1.161 436 V CB 0.524 32.253 31.823 -0.157 0.000 0.916 436 V HN 0.823 nan 8.190 nan 0.000 0.490 437 P HA 0.300 nan 4.420 nan 0.000 0.274 437 P C 0.009 177.192 177.300 -0.196 0.000 1.246 437 P CA -0.654 62.392 63.100 -0.090 0.000 0.795 437 P CB 0.447 32.135 31.700 -0.021 0.000 1.006 438 I N 0.863 121.313 120.570 -0.200 0.000 2.906 438 I HA -0.108 4.099 4.170 0.061 0.000 0.302 438 I C 0.794 176.602 176.117 -0.515 0.000 1.220 438 I CA 1.270 62.359 61.300 -0.352 0.000 1.441 438 I CB -0.322 37.471 38.000 -0.345 0.000 1.336 438 I HN 0.147 nan 8.210 nan 0.000 0.565 439 M N 6.568 125.816 119.600 -0.587 0.000 2.436 439 M HA 0.432 4.949 4.480 0.061 0.000 0.331 439 M C -1.290 174.664 176.300 -0.578 0.000 1.135 439 M CA -0.510 54.470 55.300 -0.534 0.000 0.987 439 M CB 1.757 34.047 32.600 -0.517 0.000 1.687 439 M HN 0.251 nan 8.290 nan 0.000 0.445 440 Y N 2.222 122.500 120.300 -0.035 0.000 2.352 440 Y HA 0.453 5.015 4.550 0.020 0.000 0.339 440 Y C -2.104 173.803 175.900 0.010 0.000 0.992 440 Y CA -2.552 55.543 58.100 -0.008 0.000 1.100 440 Y CB 0.748 39.215 38.460 0.012 0.000 1.192 440 Y HN 0.394 nan 8.280 nan 0.000 0.458 441 P HA 0.126 nan 4.420 nan 0.000 0.268 441 P C 0.224 177.587 177.300 0.106 0.000 1.204 441 P CA 0.416 63.573 63.100 0.095 0.000 0.768 441 P CB 1.526 33.267 31.700 0.068 0.000 0.842 442 I N 0.988 121.613 120.570 0.092 0.000 2.681 442 I HA 0.241 4.448 4.170 0.061 0.000 0.247 442 I C 1.493 177.647 176.117 0.061 0.000 1.091 442 I CA 1.102 62.449 61.300 0.078 0.000 1.442 442 I CB -0.120 37.929 38.000 0.082 0.000 1.219 442 I HN 0.538 nan 8.210 nan 0.000 0.451 443 G N -0.136 108.698 108.800 0.058 0.000 2.435 443 G HA2 0.471 4.468 3.960 0.061 0.000 0.296 443 G HA3 0.471 4.468 3.960 0.061 0.000 0.296 443 G C -1.930 172.994 174.900 0.041 0.000 1.240 443 G CA -0.254 44.875 45.100 0.048 0.000 0.872 443 G HN 0.220 nan 8.290 nan 0.000 0.480 444 Q N -1.447 118.371 119.800 0.030 0.000 2.615 444 Q HA 0.827 5.204 4.340 0.061 0.000 0.298 444 Q C -0.654 175.337 176.000 -0.015 0.000 1.023 444 Q CA -0.917 54.890 55.803 0.007 0.000 0.768 444 Q CB 1.939 30.666 28.738 -0.018 0.000 1.500 444 Q HN 1.270 nan 8.270 nan 0.000 0.441 445 M N -0.846 118.722 119.600 -0.054 0.000 2.371 445 M HA 0.553 5.070 4.480 0.061 0.000 0.287 445 M C -1.140 175.099 176.300 -0.102 0.000 1.149 445 M CA -0.552 54.697 55.300 -0.085 0.000 0.929 445 M CB 1.913 34.392 32.600 -0.202 0.000 1.683 445 M HN 0.898 nan 8.290 nan 0.000 0.470 446 H N 0.435 119.349 119.070 -0.259 0.000 3.047 446 H HA -0.166 4.427 4.556 0.063 0.000 0.263 446 H C 1.057 176.168 175.328 -0.361 0.000 1.168 446 H CA 0.725 56.644 56.048 -0.215 0.000 1.152 446 H CB -1.581 28.171 29.762 -0.016 0.000 1.278 446 H HN 1.479 nan 8.280 nan 0.000 0.339 447 G N -0.622 107.806 108.800 -0.620 0.000 2.203 447 G HA2 -0.384 3.612 3.960 0.061 0.000 0.263 447 G HA3 -0.384 3.612 3.960 0.061 0.000 0.263 447 G C 0.680 175.489 174.900 -0.153 0.000 1.012 447 G CA 1.421 46.350 45.100 -0.284 0.000 0.749 447 G HN 0.555 nan 8.290 nan 0.000 0.512 448 T N -2.141 112.281 114.554 -0.219 0.000 3.177 448 T HA 0.319 4.706 4.350 0.061 0.000 0.262 448 T C 0.246 174.608 174.700 -0.564 0.000 0.959 448 T CA 0.673 62.526 62.100 -0.411 0.000 0.996 448 T CB 0.526 69.055 68.868 -0.566 0.000 1.185 448 T HN 0.273 nan 8.240 nan 0.000 0.486 449 Y N 0.528 120.793 120.300 -0.059 0.000 2.429 449 Y HA 0.689 5.272 4.550 0.056 0.000 0.342 449 Y C -0.340 175.530 175.900 -0.049 0.000 1.004 449 Y CA -1.478 56.592 58.100 -0.050 0.000 1.075 449 Y CB 1.073 39.493 38.460 -0.068 0.000 1.214 449 Y HN 0.035 nan 8.280 nan 0.000 0.455 450 I N 3.968 124.616 120.570 0.130 0.000 2.392 450 I HA 0.273 4.479 4.170 0.061 0.000 0.295 450 I C -1.084 175.086 176.117 0.088 0.000 0.985 450 I CA -0.751 60.594 61.300 0.074 0.000 1.221 450 I CB 1.071 39.095 38.000 0.040 0.000 1.366 450 I HN 0.286 nan 8.210 nan 0.000 0.467 451 L N 5.893 127.160 121.223 0.073 0.000 2.305 451 L HA 0.739 5.116 4.340 0.061 0.000 0.284 451 L C 0.043 176.973 176.870 0.100 0.000 1.013 451 L CA -0.280 54.612 54.840 0.086 0.000 0.819 451 L CB 0.903 43.003 42.059 0.069 0.000 1.227 451 L HN 0.692 nan 8.230 nan 0.000 0.417 452 A N 4.110 127.017 122.820 0.145 0.000 2.527 452 A HA 0.909 5.266 4.320 0.061 0.000 0.293 452 A C -1.129 176.620 177.584 0.276 0.000 1.117 452 A CA -0.445 51.686 52.037 0.158 0.000 0.723 452 A CB 2.383 21.423 19.000 0.067 0.000 1.313 452 A HN 0.676 nan 8.150 nan 0.000 0.411 453 Q N -0.036 119.932 119.800 0.279 0.000 2.418 453 Q HA 0.700 5.077 4.340 0.061 0.000 0.282 453 Q C -0.925 175.292 176.000 0.361 0.000 1.044 453 Q CA -0.625 55.394 55.803 0.359 0.000 0.813 453 Q CB 1.409 30.292 28.738 0.242 0.000 1.428 453 Q HN 0.894 nan 8.270 nan 0.000 0.402 454 N N -1.024 117.920 118.700 0.408 0.000 3.479 454 N HA 0.199 4.976 4.740 0.061 0.000 0.336 454 N C 0.122 175.797 175.510 0.276 0.000 1.623 454 N CA -0.312 52.945 53.050 0.345 0.000 0.759 454 N CB 0.009 38.651 38.487 0.259 0.000 2.016 454 N HN 0.796 nan 8.380 nan 0.000 0.637 455 E N -0.686 119.648 120.200 0.224 0.000 2.209 455 E HA -0.199 4.188 4.350 0.061 0.000 0.196 455 E C 0.357 177.064 176.600 0.178 0.000 0.993 455 E CA 1.177 57.678 56.400 0.168 0.000 0.819 455 E CB -0.455 29.325 29.700 0.135 0.000 0.745 455 E HN 0.455 nan 8.360 nan 0.000 0.477 456 N N 0.958 119.795 118.700 0.228 0.000 2.409 456 N HA 0.042 4.819 4.740 0.061 0.000 0.179 456 N C 0.924 176.598 175.510 0.275 0.000 1.032 456 N CA 1.176 54.375 53.050 0.248 0.000 0.898 456 N CB 0.944 39.586 38.487 0.258 0.000 0.971 456 N HN 0.404 nan 8.380 nan 0.000 0.441 457 G N 0.279 109.237 108.800 0.263 0.000 2.260 457 G HA2 0.031 4.027 3.960 0.061 0.000 0.250 457 G HA3 0.031 4.027 3.960 0.061 0.000 0.250 457 G C -1.964 172.997 174.900 0.100 0.000 1.340 457 G CA -0.695 44.487 45.100 0.136 0.000 1.056 457 G HN 0.146 nan 8.290 nan 0.000 0.471 458 L N 0.338 121.522 121.223 -0.065 0.000 2.309 458 L HA 0.869 5.245 4.340 0.061 0.000 0.282 458 L C -1.285 175.500 176.870 -0.141 0.000 1.036 458 L CA -1.215 53.626 54.840 0.001 0.000 0.806 458 L CB 1.078 43.166 42.059 0.049 0.000 1.220 458 L HN 0.544 nan 8.230 nan 0.000 0.429 459 Y N 5.323 125.703 120.300 0.135 0.000 2.350 459 Y HA 0.590 5.173 4.550 0.054 0.000 0.338 459 Y C -0.336 175.578 175.900 0.023 0.000 0.961 459 Y CA -0.594 57.561 58.100 0.092 0.000 1.100 459 Y CB 1.494 39.987 38.460 0.054 0.000 1.179 459 Y HN 0.396 nan 8.280 nan 0.000 0.454 460 I N 5.421 126.051 120.570 0.101 0.000 2.362 460 I HA 0.456 4.663 4.170 0.061 0.000 0.289 460 I C -0.730 175.439 176.117 0.088 0.000 0.994 460 I CA -0.464 60.867 61.300 0.052 0.000 1.158 460 I CB 1.191 39.158 38.000 -0.054 0.000 1.315 460 I HN 0.465 nan 8.210 nan 0.000 0.451 461 I N 5.032 125.675 120.570 0.120 0.000 2.466 461 I HA 0.206 4.413 4.170 0.061 0.000 0.289 461 I C -0.278 175.945 176.117 0.177 0.000 1.026 461 I CA -0.603 60.764 61.300 0.111 0.000 1.078 461 I CB 1.965 39.994 38.000 0.047 0.000 1.249 461 I HN 0.525 nan 8.210 nan 0.000 0.429 462 D N 6.457 126.963 120.400 0.176 0.000 2.344 462 D HA -0.007 4.670 4.640 0.061 0.000 0.253 462 D C 1.044 177.371 176.300 0.045 0.000 1.255 462 D CA 0.082 54.168 54.000 0.143 0.000 0.894 462 D CB 1.175 42.068 40.800 0.155 0.000 1.067 462 D HN 0.698 nan 8.370 nan 0.000 0.492 463 Q N 3.696 123.493 119.800 -0.005 0.000 2.167 463 Q HA -0.253 4.124 4.340 0.061 0.000 0.202 463 Q C 1.176 177.187 176.000 0.018 0.000 0.970 463 Q CA 1.230 57.031 55.803 -0.003 0.000 0.855 463 Q CB -0.226 28.500 28.738 -0.019 0.000 0.911 463 Q HN 0.657 nan 8.270 nan 0.000 0.438 464 H N 0.507 119.544 119.070 -0.056 0.000 2.326 464 H HA 0.057 4.649 4.556 0.060 0.000 0.301 464 H C 2.036 177.366 175.328 0.003 0.000 1.081 464 H CA 2.111 58.141 56.048 -0.029 0.000 1.334 464 H CB -0.256 29.480 29.762 -0.043 0.000 1.385 464 H HN 0.404 nan 8.280 nan 0.000 0.504 465 A N 1.004 123.824 122.820 0.000 0.000 1.908 465 A HA -0.145 4.211 4.320 0.061 0.000 0.218 465 A C 2.618 180.168 177.584 -0.058 0.000 1.181 465 A CA 1.911 53.932 52.037 -0.027 0.000 0.627 465 A CB -1.445 17.587 19.000 0.053 0.000 0.818 465 A HN 0.637 nan 8.150 nan 0.000 0.445 466 A N -0.694 122.100 122.820 -0.044 0.000 1.883 466 A HA -0.256 4.100 4.320 0.061 0.000 0.217 466 A C 2.121 179.665 177.584 -0.066 0.000 1.186 466 A CA 1.825 53.830 52.037 -0.054 0.000 0.624 466 A CB -0.653 18.317 19.000 -0.050 0.000 0.822 466 A HN 0.661 nan 8.150 nan 0.000 0.444 467 Q N -0.671 119.075 119.800 -0.090 0.000 2.170 467 Q HA -0.170 4.207 4.340 0.061 0.000 0.203 467 Q C 1.998 177.949 176.000 -0.081 0.000 0.976 467 Q CA 1.490 57.241 55.803 -0.086 0.000 0.858 467 Q CB -0.150 28.537 28.738 -0.084 0.000 0.907 467 Q HN 0.756 nan 8.270 nan 0.000 0.433 468 E N 0.339 120.454 120.200 -0.140 0.000 2.072 468 E HA -0.200 4.187 4.350 0.061 0.000 0.191 468 E C 2.020 178.643 176.600 0.039 0.000 0.985 468 E CA 0.798 57.164 56.400 -0.056 0.000 0.801 468 E CB 0.001 29.649 29.700 -0.085 0.000 0.750 468 E HN 0.077 nan 8.360 nan 0.000 0.452 469 R N 1.577 122.082 120.500 0.008 0.000 2.073 469 R HA -0.126 4.250 4.340 0.061 0.000 0.234 469 R C 2.004 178.342 176.300 0.063 0.000 1.134 469 R CA 1.409 57.531 56.100 0.036 0.000 0.952 469 R CB -0.732 29.567 30.300 -0.001 0.000 0.850 469 R HN 0.144 nan 8.270 nan 0.000 0.433 470 I N 0.535 121.115 120.570 0.018 0.000 2.179 470 I HA -0.273 3.934 4.170 0.061 0.000 0.242 470 I C 2.417 178.553 176.117 0.032 0.000 1.088 470 I CA 1.621 62.922 61.300 0.003 0.000 1.357 470 I CB -0.296 37.679 38.000 -0.041 0.000 1.051 470 I HN 0.201 nan 8.210 nan 0.000 0.409 471 K N -0.182 120.253 120.400 0.060 0.000 2.057 471 K HA -0.236 4.121 4.320 0.061 0.000 0.207 471 K C 2.263 179.016 176.600 0.255 0.000 1.049 471 K CA 1.704 58.069 56.287 0.130 0.000 0.931 471 K CB -0.343 32.275 32.500 0.197 0.000 0.714 471 K HN 0.233 nan 8.250 nan 0.000 0.440 472 Y N 2.387 122.768 120.300 0.134 0.000 2.097 472 Y HA -0.236 4.350 4.550 0.060 0.000 0.282 472 Y C 1.864 177.817 175.900 0.088 0.000 1.152 472 Y CA 1.748 59.925 58.100 0.127 0.000 1.136 472 Y CB -0.039 38.438 38.460 0.028 0.000 0.975 472 Y HN 0.109 nan 8.280 nan 0.000 0.498 473 E N -1.282 118.941 120.200 0.039 0.000 2.150 473 E HA -0.263 4.124 4.350 0.061 0.000 0.193 473 E C 1.892 178.395 176.600 -0.162 0.000 0.985 473 E CA 1.222 57.572 56.400 -0.083 0.000 0.814 473 E CB -0.519 29.194 29.700 0.021 0.000 0.752 473 E HN 0.657 nan 8.360 nan 0.000 0.466 474 Y N 0.713 120.864 120.300 -0.249 0.000 2.089 474 Y HA -0.272 4.315 4.550 0.063 0.000 0.282 474 Y C 1.867 177.481 175.900 -0.478 0.000 1.139 474 Y CA 1.696 59.565 58.100 -0.385 0.000 1.123 474 Y CB -0.365 37.795 38.460 -0.500 0.000 0.980 474 Y HN -0.097 nan 8.280 nan 0.000 0.493 475 F N -0.058 119.751 119.950 -0.235 0.000 2.259 475 F HA -0.036 4.528 4.527 0.062 0.000 0.298 475 F C 2.527 178.036 175.800 -0.485 0.000 1.088 475 F CA 1.406 59.186 58.000 -0.367 0.000 1.358 475 F CB -0.671 38.268 39.000 -0.101 0.000 1.040 475 F HN -0.029 nan 8.300 nan 0.000 0.505 476 R N 1.066 121.326 120.500 -0.400 0.000 2.081 476 R HA -0.174 4.203 4.340 0.061 0.000 0.235 476 R C 2.048 178.148 176.300 -0.334 0.000 1.131 476 R CA 1.840 57.673 56.100 -0.444 0.000 0.960 476 R CB -0.781 29.102 30.300 -0.696 0.000 0.856 476 R HN 0.417 nan 8.270 nan 0.000 0.436 477 E N -0.045 119.933 120.200 -0.370 0.000 2.051 477 E HA -0.194 4.193 4.350 0.061 0.000 0.192 477 E C 1.466 177.796 176.600 -0.450 0.000 0.991 477 E CA 1.186 57.379 56.400 -0.345 0.000 0.799 477 E CB 0.063 29.564 29.700 -0.330 0.000 0.748 477 E HN 0.075 nan 8.360 nan 0.000 0.449 478 K N 0.352 120.317 120.400 -0.725 0.000 2.020 478 K HA -0.170 4.187 4.320 0.061 0.000 0.212 478 K C 2.335 178.477 176.600 -0.762 0.000 1.050 478 K CA 1.642 57.270 56.287 -1.099 0.000 0.929 478 K CB -1.100 30.250 32.500 -1.917 0.000 0.714 478 K HN 0.360 nan 8.250 nan 0.000 0.443 479 V N -1.431 118.206 119.914 -0.462 0.000 2.867 479 V HA -0.014 4.143 4.120 0.061 0.000 0.260 479 V C 1.974 178.072 176.094 0.007 0.000 1.099 479 V CA 2.091 64.391 62.300 -0.001 0.000 1.122 479 V CB -1.054 30.827 31.823 0.096 0.000 0.708 479 V HN 0.238 nan 8.190 nan 0.000 0.490 480 G N -0.381 108.362 108.800 -0.096 0.000 2.623 480 G HA2 0.023 4.020 3.960 0.061 0.000 0.214 480 G HA3 0.023 4.020 3.960 0.061 0.000 0.214 480 G C 0.609 175.493 174.900 -0.028 0.000 1.138 480 G CA -0.121 44.947 45.100 -0.053 0.000 0.794 480 G HN 0.633 nan 8.290 nan 0.000 0.535 481 E N 0.111 120.286 120.200 -0.042 0.000 2.392 481 E HA 0.199 4.586 4.350 0.061 0.000 0.264 481 E C 1.677 178.320 176.600 0.072 0.000 1.024 481 E CA -0.100 56.297 56.400 -0.004 0.000 0.903 481 E CB 1.813 31.494 29.700 -0.031 0.000 0.963 481 E HN 0.074 nan 8.360 nan 0.000 0.432 482 V N 0.285 120.232 119.914 0.055 0.000 2.407 482 V HA -0.059 4.098 4.120 0.061 0.000 0.245 482 V C 0.539 176.687 176.094 0.089 0.000 1.041 482 V CA 1.103 63.443 62.300 0.065 0.000 1.040 482 V CB -0.174 31.671 31.823 0.037 0.000 0.671 482 V HN 0.566 nan 8.190 nan 0.000 0.455 483 E N 2.325 122.577 120.200 0.087 0.000 2.914 483 E HA 0.398 4.785 4.350 0.061 0.000 0.246 483 E C -2.551 174.117 176.600 0.114 0.000 1.146 483 E CA -1.532 54.918 56.400 0.082 0.000 0.803 483 E CB 1.226 30.949 29.700 0.038 0.000 1.409 483 E HN 0.577 nan 8.360 nan 0.000 0.392 484 P HA 0.054 nan 4.420 nan 0.000 0.272 484 P C -0.360 177.018 177.300 0.130 0.000 1.230 484 P CA -0.192 63.072 63.100 0.274 0.000 0.788 484 P CB 0.972 32.917 31.700 0.408 0.000 0.949 485 E N 0.123 120.401 120.200 0.130 0.000 2.324 485 E HA 0.223 4.610 4.350 0.061 0.000 0.271 485 E C -0.419 176.147 176.600 -0.056 0.000 1.028 485 E CA -0.404 56.016 56.400 0.034 0.000 0.890 485 E CB 0.751 30.486 29.700 0.060 0.000 1.004 485 E HN 0.146 nan 8.360 nan 0.000 0.431 486 V N 3.947 123.799 119.914 -0.103 0.000 2.532 486 V HA 0.125 4.282 4.120 0.061 0.000 0.295 486 V C 0.030 175.992 176.094 -0.221 0.000 1.041 486 V CA -0.502 61.690 62.300 -0.180 0.000 0.926 486 V CB 1.651 33.351 31.823 -0.206 0.000 0.992 486 V HN 0.652 nan 8.190 nan 0.000 0.457 487 Q N 2.301 121.877 119.800 -0.374 0.000 2.368 487 Q HA 0.338 4.715 4.340 0.061 0.000 0.263 487 Q C -0.780 174.987 176.000 -0.388 0.000 1.009 487 Q CA -0.712 54.856 55.803 -0.391 0.000 0.818 487 Q CB 1.782 30.218 28.738 -0.503 0.000 1.239 487 Q HN 0.688 nan 8.270 nan 0.000 0.464 488 E N 2.197 122.277 120.200 -0.200 0.000 2.413 488 E HA 0.055 4.441 4.350 0.061 0.000 0.263 488 E C -0.533 176.016 176.600 -0.085 0.000 1.015 488 E CA 0.663 56.991 56.400 -0.120 0.000 0.916 488 E CB 0.579 30.236 29.700 -0.072 0.000 0.947 488 E HN 0.464 nan 8.360 nan 0.000 0.440 489 M N 3.964 123.553 119.600 -0.019 0.000 2.277 489 M HA 0.154 4.671 4.480 0.061 0.000 0.350 489 M C 1.078 177.391 176.300 0.023 0.000 1.180 489 M CA -0.699 54.624 55.300 0.039 0.000 1.103 489 M CB 0.957 33.615 32.600 0.096 0.000 1.577 489 M HN 0.514 nan 8.290 nan 0.000 0.459 490 I N 1.736 122.322 120.570 0.028 0.000 2.118 490 I HA -0.118 4.089 4.170 0.061 0.000 0.241 490 I C 0.727 176.851 176.117 0.011 0.000 1.070 490 I CA 1.351 62.661 61.300 0.016 0.000 1.327 490 I CB -0.350 37.661 38.000 0.019 0.000 1.034 490 I HN 0.351 nan 8.210 nan 0.000 0.405 491 V N 3.273 123.196 119.914 0.015 0.000 2.448 491 V HA 0.299 4.456 4.120 0.061 0.000 0.295 491 V C -2.163 173.934 176.094 0.006 0.000 1.025 491 V CA -1.456 60.845 62.300 0.001 0.000 0.859 491 V CB 1.523 33.341 31.823 -0.009 0.000 0.988 491 V HN 0.115 nan 8.190 nan 0.000 0.431 492 P HA 0.296 nan 4.420 nan 0.000 0.271 492 P C -0.709 176.572 177.300 -0.033 0.000 1.218 492 P CA -0.180 62.923 63.100 0.005 0.000 0.780 492 P CB 0.977 32.677 31.700 -0.001 0.000 0.901 493 L N 1.849 123.062 121.223 -0.017 0.000 2.421 493 L HA 0.480 4.857 4.340 0.061 0.000 0.263 493 L C 0.754 177.484 176.870 -0.233 0.000 1.122 493 L CA -0.229 54.526 54.840 -0.142 0.000 0.804 493 L CB 0.806 42.834 42.059 -0.051 0.000 1.150 493 L HN 0.359 nan 8.230 nan 0.000 0.457 494 T N 0.750 114.979 114.554 -0.541 0.000 2.893 494 T HA 0.691 5.078 4.350 0.061 0.000 0.293 494 T C -0.971 173.130 174.700 -0.998 0.000 1.027 494 T CA -0.450 61.328 62.100 -0.537 0.000 0.988 494 T CB 1.441 70.067 68.868 -0.402 0.000 1.043 494 T HN 0.156 nan 8.240 nan 0.000 0.461 495 F N 1.709 121.409 119.950 -0.416 0.000 2.574 495 F HA 0.429 4.993 4.527 0.061 0.000 0.313 495 F C 0.090 175.457 175.800 -0.721 0.000 1.130 495 F CA -0.979 56.722 58.000 -0.498 0.000 0.936 495 F CB 1.815 40.731 39.000 -0.141 0.000 1.219 495 F HN 0.522 nan 8.300 nan 0.000 0.445 496 H N 2.572 121.460 119.070 -0.304 0.000 2.524 496 H HA 0.549 5.142 4.556 0.062 0.000 0.353 496 H C -1.374 173.665 175.328 -0.482 0.000 1.136 496 H CA -0.813 55.074 56.048 -0.267 0.000 1.193 496 H CB 2.181 31.865 29.762 -0.130 0.000 1.558 496 H HN 0.566 nan 8.280 nan 0.000 0.515 497 Y N -0.330 120.104 120.300 0.223 0.000 2.638 497 Y HA 0.217 4.804 4.550 0.061 0.000 0.339 497 Y C 0.739 176.707 175.900 0.113 0.000 1.084 497 Y CA -0.926 57.276 58.100 0.169 0.000 1.068 497 Y CB 1.456 40.040 38.460 0.207 0.000 1.294 497 Y HN 0.642 nan 8.280 nan 0.000 0.480 498 S N -1.241 114.625 115.700 0.278 0.000 2.641 498 S HA 0.072 4.579 4.470 0.061 0.000 0.261 498 S C 1.071 175.757 174.600 0.142 0.000 1.257 498 S CA 0.145 58.441 58.200 0.161 0.000 0.983 498 S CB 0.996 64.270 63.200 0.124 0.000 0.990 498 S HN 0.780 nan 8.310 nan 0.000 0.572 499 T N 0.862 115.472 114.554 0.094 0.000 2.995 499 T HA -0.032 4.355 4.350 0.061 0.000 0.269 499 T C 1.351 176.094 174.700 0.072 0.000 1.091 499 T CA 1.388 63.534 62.100 0.076 0.000 1.128 499 T CB -0.847 68.053 68.868 0.053 0.000 0.891 499 T HN 0.633 nan 8.240 nan 0.000 0.492 500 N N 1.264 120.007 118.700 0.071 0.000 2.173 500 N HA 0.006 4.783 4.740 0.061 0.000 0.184 500 N C 1.866 177.408 175.510 0.052 0.000 1.025 500 N CA 1.026 54.110 53.050 0.056 0.000 0.852 500 N CB -0.334 38.182 38.487 0.048 0.000 0.998 500 N HN 0.550 nan 8.380 nan 0.000 0.427 501 E N 1.094 121.337 120.200 0.072 0.000 2.028 501 E HA 0.029 4.416 4.350 0.061 0.000 0.190 501 E C 1.974 178.569 176.600 -0.008 0.000 0.984 501 E CA 0.997 57.414 56.400 0.027 0.000 0.800 501 E CB -0.178 29.581 29.700 0.098 0.000 0.758 501 E HN 0.323 nan 8.360 nan 0.000 0.448 502 A N 1.220 124.106 122.820 0.110 0.000 2.032 502 A HA -0.192 4.165 4.320 0.061 0.000 0.221 502 A C 2.128 179.804 177.584 0.154 0.000 1.165 502 A CA 1.091 53.245 52.037 0.196 0.000 0.645 502 A CB -0.416 18.713 19.000 0.216 0.000 0.807 502 A HN 0.184 nan 8.150 nan 0.000 0.453 503 L N -0.393 120.886 121.223 0.094 0.000 2.095 503 L HA 0.031 4.408 4.340 0.061 0.000 0.204 503 L C 2.222 179.136 176.870 0.074 0.000 1.080 503 L CA 1.381 56.270 54.840 0.082 0.000 0.759 503 L CB -0.428 41.669 42.059 0.063 0.000 0.914 503 L HN 0.424 nan 8.230 nan 0.000 0.439 504 I N -0.583 120.012 120.570 0.042 0.000 2.118 504 I HA -0.374 3.833 4.170 0.061 0.000 0.241 504 I C 2.387 178.541 176.117 0.062 0.000 1.070 504 I CA 1.810 63.133 61.300 0.037 0.000 1.327 504 I CB -0.334 37.627 38.000 -0.065 0.000 1.034 504 I HN 0.208 nan 8.210 nan 0.000 0.405 505 I N 0.315 120.854 120.570 -0.053 0.000 2.335 505 I HA -0.292 3.915 4.170 0.061 0.000 0.251 505 I C 2.491 178.606 176.117 -0.004 0.000 1.129 505 I CA 1.224 62.453 61.300 -0.118 0.000 1.402 505 I CB -0.324 37.489 38.000 -0.311 0.000 1.069 505 I HN 0.256 nan 8.210 nan 0.000 0.424 506 E N 0.820 121.069 120.200 0.082 0.000 2.072 506 E HA -0.260 4.126 4.350 0.061 0.000 0.191 506 E C 2.126 178.766 176.600 0.067 0.000 0.985 506 E CA 1.198 57.660 56.400 0.103 0.000 0.801 506 E CB -0.162 29.616 29.700 0.130 0.000 0.750 506 E HN 0.432 nan 8.360 nan 0.000 0.452 507 Q N -0.633 119.212 119.800 0.075 0.000 2.167 507 Q HA -0.156 4.220 4.340 0.061 0.000 0.202 507 Q C 0.624 176.552 176.000 -0.119 0.000 0.970 507 Q CA 1.257 57.048 55.803 -0.020 0.000 0.855 507 Q CB -0.036 28.676 28.738 -0.043 0.000 0.911 507 Q HN 0.432 nan 8.270 nan 0.000 0.438 508 H N -0.477 118.570 119.070 -0.039 0.000 2.519 508 H HA 0.163 4.756 4.556 0.061 0.000 0.289 508 H C 1.153 176.446 175.328 -0.060 0.000 1.040 508 H CA 0.098 56.116 56.048 -0.050 0.000 1.165 508 H CB 0.477 30.198 29.762 -0.069 0.000 1.462 508 H HN 0.178 nan 8.280 nan 0.000 0.555 509 K N 0.823 121.241 120.400 0.029 0.000 2.152 509 K HA -0.190 4.167 4.320 0.061 0.000 0.206 509 K C 1.440 178.051 176.600 0.018 0.000 1.048 509 K CA 1.356 57.645 56.287 0.002 0.000 0.933 509 K CB 0.259 32.768 32.500 0.015 0.000 0.721 509 K HN 0.447 nan 8.250 nan 0.000 0.447 510 Q N 0.054 119.864 119.800 0.016 0.000 2.046 510 Q HA -0.186 4.191 4.340 0.061 0.000 0.200 510 Q C 1.906 177.925 176.000 0.031 0.000 0.975 510 Q CA 1.626 57.444 55.803 0.024 0.000 0.836 510 Q CB -0.052 28.689 28.738 0.005 0.000 0.896 510 Q HN 0.303 nan 8.270 nan 0.000 0.428 511 E N 1.113 121.330 120.200 0.028 0.000 2.031 511 E HA -0.156 4.230 4.350 0.061 0.000 0.193 511 E C 1.981 178.592 176.600 0.019 0.000 0.994 511 E CA 1.026 57.448 56.400 0.037 0.000 0.800 511 E CB -0.241 29.505 29.700 0.076 0.000 0.752 511 E HN 0.217 nan 8.360 nan 0.000 0.447 512 L N 0.759 121.979 121.223 -0.005 0.000 2.042 512 L HA -0.235 4.142 4.340 0.061 0.000 0.210 512 L C 2.576 179.396 176.870 -0.083 0.000 1.076 512 L CA 1.477 56.279 54.840 -0.063 0.000 0.749 512 L CB -0.418 41.574 42.059 -0.111 0.000 0.893 512 L HN 0.209 nan 8.230 nan 0.000 0.432 513 E N 0.185 120.373 120.200 -0.020 0.000 2.097 513 E HA -0.271 4.115 4.350 0.061 0.000 0.196 513 E C 2.237 178.876 176.600 0.065 0.000 1.000 513 E CA 1.760 58.193 56.400 0.056 0.000 0.804 513 E CB 0.030 29.821 29.700 0.153 0.000 0.740 513 E HN 0.554 nan 8.360 nan 0.000 0.454 514 S N -0.693 115.047 115.700 0.066 0.000 2.453 514 S HA -0.035 4.472 4.470 0.061 0.000 0.231 514 S C 1.763 176.422 174.600 0.097 0.000 1.005 514 S CA 0.699 58.956 58.200 0.095 0.000 0.949 514 S CB 0.451 63.695 63.200 0.074 0.000 0.774 514 S HN 0.130 nan 8.310 nan 0.000 0.510 515 V N 1.046 120.988 119.914 0.046 0.000 3.647 515 V HA 0.429 4.586 4.120 0.061 0.000 0.279 515 V C 1.685 177.842 176.094 0.106 0.000 1.314 515 V CA 0.625 62.984 62.300 0.098 0.000 1.125 515 V CB -0.464 31.390 31.823 0.050 0.000 0.907 515 V HN 0.777 nan 8.190 nan 0.000 0.434 516 G N 0.023 108.725 108.800 -0.164 0.000 2.179 516 G HA2 -0.191 3.806 3.960 0.061 0.000 0.220 516 G HA3 -0.191 3.806 3.960 0.061 0.000 0.220 516 G C 0.136 174.472 174.900 -0.939 0.000 0.990 516 G CA -0.032 44.728 45.100 -0.567 0.000 0.646 516 G HN 0.339 nan 8.290 nan 0.000 0.517 517 V N 1.893 121.436 119.914 -0.618 0.000 2.353 517 V HA 0.549 4.705 4.120 0.061 0.000 0.264 517 V C -0.123 175.690 176.094 -0.468 0.000 1.049 517 V CA -0.351 61.676 62.300 -0.455 0.000 0.896 517 V CB 0.319 32.005 31.823 -0.227 0.000 1.025 517 V HN 0.220 nan 8.190 nan 0.000 0.475 518 F N 5.459 125.395 119.950 -0.023 0.000 2.395 518 F HA 0.473 5.037 4.527 0.061 0.000 0.347 518 F C 0.311 176.121 175.800 0.016 0.000 1.157 518 F CA -0.909 57.082 58.000 -0.015 0.000 1.272 518 F CB 0.085 39.068 39.000 -0.028 0.000 1.607 518 F HN 0.250 nan 8.300 nan 0.000 0.571 519 L N 2.052 123.347 121.223 0.119 0.000 2.416 519 L HA 0.255 4.632 4.340 0.061 0.000 0.272 519 L C 0.398 177.386 176.870 0.198 0.000 1.161 519 L CA 0.037 54.937 54.840 0.099 0.000 0.845 519 L CB 0.908 42.870 42.059 -0.161 0.000 1.119 519 L HN 0.480 nan 8.230 nan 0.000 0.464 520 E N 2.484 122.852 120.200 0.281 0.000 2.185 520 E HA 0.223 4.610 4.350 0.061 0.000 0.261 520 E C -1.003 175.812 176.600 0.358 0.000 0.879 520 E CA -0.613 55.949 56.400 0.270 0.000 0.756 520 E CB 1.429 31.255 29.700 0.210 0.000 1.152 520 E HN 0.534 nan 8.360 nan 0.000 0.416 521 S N 4.165 120.061 115.700 0.327 0.000 2.596 521 S HA 0.007 4.514 4.470 0.061 0.000 0.298 521 S C -0.640 174.073 174.600 0.188 0.000 1.255 521 S CA 0.215 58.552 58.200 0.228 0.000 1.083 521 S CB -0.142 63.139 63.200 0.136 0.000 0.837 521 S HN 0.461 nan 8.310 nan 0.000 0.499 522 F N 4.057 124.020 119.950 0.023 0.000 2.564 522 F HA 0.541 5.105 4.527 0.061 0.000 0.368 522 F C 0.671 176.463 175.800 -0.014 0.000 1.127 522 F CA 0.647 58.659 58.000 0.019 0.000 1.170 522 F CB -0.130 38.897 39.000 0.045 0.000 1.397 522 F HN 0.867 nan 8.300 nan 0.000 0.493 523 G N 1.752 110.513 108.800 -0.066 0.000 2.545 523 G HA2 -0.169 3.828 3.960 0.061 0.000 0.216 523 G HA3 -0.169 3.828 3.960 0.061 0.000 0.216 523 G C -0.912 173.971 174.900 -0.028 0.000 1.314 523 G CA -0.529 44.553 45.100 -0.029 0.000 0.906 523 G HN 0.606 nan 8.290 nan 0.000 0.563 524 S N 1.513 117.214 115.700 0.001 0.000 2.416 524 S HA 0.482 4.989 4.470 0.061 0.000 0.287 524 S C 0.916 175.515 174.600 -0.003 0.000 1.139 524 S CA 0.678 58.874 58.200 -0.007 0.000 1.058 524 S CB -0.182 63.023 63.200 0.009 0.000 0.967 524 S HN 1.283 nan 8.310 nan 0.000 0.495 525 N N 1.651 120.323 118.700 -0.046 0.000 2.782 525 N HA -0.146 4.631 4.740 0.061 0.000 0.251 525 N C -0.862 174.626 175.510 -0.037 0.000 1.101 525 N CA 1.131 54.178 53.050 -0.005 0.000 0.764 525 N CB -1.676 36.872 38.487 0.101 0.000 1.122 525 N HN 0.397 nan 8.380 nan 0.000 0.561 526 S N -0.547 115.016 115.700 -0.229 0.000 2.542 526 S HA 0.783 5.290 4.470 0.061 0.000 0.293 526 S C -0.798 173.590 174.600 -0.354 0.000 1.089 526 S CA -0.623 57.507 58.200 -0.118 0.000 0.961 526 S CB 1.932 65.239 63.200 0.179 0.000 1.062 526 S HN 0.236 nan 8.310 nan 0.000 0.483 527 Y N 0.456 120.896 120.300 0.234 0.000 2.553 527 Y HA 0.641 5.228 4.550 0.062 0.000 0.347 527 Y C -0.341 175.676 175.900 0.195 0.000 1.019 527 Y CA -1.019 57.229 58.100 0.247 0.000 1.032 527 Y CB 1.294 39.935 38.460 0.302 0.000 1.284 527 Y HN 0.456 nan 8.280 nan 0.000 0.466 528 I N 2.216 123.008 120.570 0.370 0.000 2.646 528 I HA 0.613 4.820 4.170 0.061 0.000 0.299 528 I C -1.172 175.109 176.117 0.274 0.000 1.036 528 I CA -1.218 60.227 61.300 0.241 0.000 1.074 528 I CB 2.078 40.173 38.000 0.159 0.000 1.258 528 I HN 0.212 nan 8.210 nan 0.000 0.430 529 V N 5.760 125.823 119.914 0.248 0.000 2.443 529 V HA 0.392 4.549 4.120 0.061 0.000 0.293 529 V C 0.425 176.622 176.094 0.172 0.000 1.021 529 V CA -0.491 61.953 62.300 0.240 0.000 0.848 529 V CB 1.568 33.578 31.823 0.311 0.000 0.998 529 V HN 0.741 nan 8.190 nan 0.000 0.424 530 R N 2.128 122.714 120.500 0.143 0.000 2.335 530 R HA 0.326 4.703 4.340 0.061 0.000 0.210 530 R C 0.447 176.789 176.300 0.070 0.000 0.892 530 R CA 0.400 56.554 56.100 0.089 0.000 1.048 530 R CB 0.689 31.024 30.300 0.058 0.000 1.067 530 R HN 0.808 nan 8.270 nan 0.000 0.524 531 C N -0.759 118.605 119.300 0.107 0.000 3.318 531 C HA 0.663 5.160 4.460 0.061 0.000 0.322 531 C C -1.009 174.064 174.990 0.139 0.000 1.398 531 C CA -0.992 58.041 59.018 0.025 0.000 1.339 531 C CB 1.899 29.603 27.740 -0.060 0.000 1.668 531 C HN 0.500 nan 8.230 nan 0.000 0.462 532 H N -2.248 116.801 119.070 -0.034 0.000 2.981 532 H HA 0.622 5.214 4.556 0.061 0.000 0.327 532 H C -3.518 171.536 175.328 -0.456 0.000 1.342 532 H CA -1.516 54.343 56.048 -0.314 0.000 1.123 532 H CB 0.531 29.961 29.762 -0.553 0.000 1.851 532 H HN 0.415 nan 8.280 nan 0.000 0.531 533 P HA 0.068 nan 4.420 nan 0.000 0.268 533 P C 0.603 177.549 177.300 -0.589 0.000 1.205 533 P CA 0.634 63.218 63.100 -0.859 0.000 0.771 533 P CB 0.556 31.187 31.700 -1.782 0.000 0.858 534 A N 3.887 126.499 122.820 -0.347 0.000 2.121 534 A HA -0.103 4.253 4.320 0.061 0.000 0.218 534 A C 1.312 178.974 177.584 0.131 0.000 1.154 534 A CA 0.711 52.714 52.037 -0.056 0.000 0.679 534 A CB -1.076 17.935 19.000 0.019 0.000 0.795 534 A HN 0.806 nan 8.150 nan 0.000 0.458 535 W N -2.799 118.652 121.300 0.252 0.000 3.290 535 W HA 0.356 5.053 4.660 0.062 0.000 0.287 535 W C -0.719 176.127 176.519 0.545 0.000 1.288 535 W CA -1.074 56.478 57.345 0.346 0.000 1.725 535 W CB -0.695 28.922 29.460 0.261 0.000 1.103 535 W HN 0.056 nan 8.180 nan 0.000 0.670 536 F N 3.590 123.607 119.950 0.110 0.000 2.563 536 F HA 0.191 4.754 4.527 0.061 0.000 0.363 536 F C -1.522 174.390 175.800 0.186 0.000 1.123 536 F CA -2.858 55.198 58.000 0.094 0.000 1.307 536 F CB -0.529 38.364 39.000 -0.179 0.000 1.115 536 F HN -0.372 nan 8.300 nan 0.000 0.592 537 P HA -0.099 nan 4.420 nan 0.000 0.256 537 P C -0.306 177.065 177.300 0.118 0.000 1.173 537 P CA 0.260 63.458 63.100 0.163 0.000 0.768 537 P CB 0.165 31.860 31.700 -0.009 0.000 0.758 538 K N 3.018 123.504 120.400 0.143 0.000 2.491 538 K HA 0.085 4.442 4.320 0.061 0.000 0.279 538 K C 1.613 178.250 176.600 0.062 0.000 1.026 538 K CA 1.346 57.699 56.287 0.110 0.000 1.070 538 K CB -0.398 32.168 32.500 0.111 0.000 0.887 538 K HN 0.828 nan 8.250 nan 0.000 0.481 539 G N 2.962 111.790 108.800 0.046 0.000 2.184 539 G HA2 -0.293 3.704 3.960 0.061 0.000 0.264 539 G HA3 -0.293 3.704 3.960 0.061 0.000 0.264 539 G C 0.239 175.142 174.900 0.005 0.000 0.975 539 G CA 0.522 45.638 45.100 0.027 0.000 0.642 539 G HN 0.699 nan 8.290 nan 0.000 0.536 540 E N -0.368 119.824 120.200 -0.012 0.000 2.734 540 E HA 0.302 4.689 4.350 0.061 0.000 0.211 540 E C 1.181 177.742 176.600 -0.065 0.000 0.991 540 E CA 0.020 56.398 56.400 -0.036 0.000 1.065 540 E CB 0.356 30.028 29.700 -0.048 0.000 1.047 540 E HN 0.434 nan 8.360 nan 0.000 0.470 541 E N 1.912 122.074 120.200 -0.064 0.000 2.051 541 E HA -0.183 4.204 4.350 0.061 0.000 0.192 541 E C 2.143 178.745 176.600 0.004 0.000 0.991 541 E CA 1.684 58.044 56.400 -0.067 0.000 0.799 541 E CB -0.165 29.374 29.700 -0.269 0.000 0.748 541 E HN 0.324 nan 8.360 nan 0.000 0.449 542 A N 1.045 123.886 122.820 0.035 0.000 1.883 542 A HA -0.311 4.045 4.320 0.061 0.000 0.217 542 A C 2.203 179.855 177.584 0.113 0.000 1.186 542 A CA 1.932 54.042 52.037 0.121 0.000 0.624 542 A CB -0.653 18.397 19.000 0.083 0.000 0.822 542 A HN 0.343 nan 8.150 nan 0.000 0.444 543 E N -0.631 119.592 120.200 0.037 0.000 2.058 543 E HA -0.230 4.157 4.350 0.061 0.000 0.194 543 E C 1.937 178.518 176.600 -0.031 0.000 0.997 543 E CA 1.535 57.942 56.400 0.012 0.000 0.801 543 E CB -0.247 29.443 29.700 -0.016 0.000 0.746 543 E HN 0.413 nan 8.360 nan 0.000 0.450 544 L N 1.150 122.316 121.223 -0.094 0.000 2.012 544 L HA -0.155 4.222 4.340 0.061 0.000 0.210 544 L C 2.240 179.015 176.870 -0.158 0.000 1.073 544 L CA 1.608 56.334 54.840 -0.190 0.000 0.748 544 L CB -0.492 41.340 42.059 -0.378 0.000 0.891 544 L HN 0.275 nan 8.230 nan 0.000 0.431 545 I N -0.590 119.931 120.570 -0.082 0.000 2.208 545 I HA -0.314 3.893 4.170 0.061 0.000 0.245 545 I C 2.523 178.528 176.117 -0.187 0.000 1.097 545 I CA 1.610 62.859 61.300 -0.085 0.000 1.363 545 I CB -0.218 37.787 38.000 0.008 0.000 1.051 545 I HN 0.406 nan 8.210 nan 0.000 0.413 546 E N 0.551 120.687 120.200 -0.107 0.000 2.072 546 E HA -0.279 4.108 4.350 0.061 0.000 0.191 546 E C 2.119 178.675 176.600 -0.074 0.000 0.985 546 E CA 1.235 57.580 56.400 -0.092 0.000 0.801 546 E CB 0.041 29.812 29.700 0.118 0.000 0.750 546 E HN 0.399 nan 8.360 nan 0.000 0.452 547 E N 0.201 120.362 120.200 -0.066 0.000 2.072 547 E HA -0.187 4.200 4.350 0.061 0.000 0.191 547 E C 2.069 178.615 176.600 -0.090 0.000 0.985 547 E CA 0.978 57.338 56.400 -0.066 0.000 0.801 547 E CB -0.028 29.630 29.700 -0.070 0.000 0.750 547 E HN 0.301 nan 8.360 nan 0.000 0.452 548 I N 0.863 121.362 120.570 -0.119 0.000 2.179 548 I HA -0.304 3.903 4.170 0.061 0.000 0.242 548 I C 2.376 178.410 176.117 -0.138 0.000 1.088 548 I CA 1.061 62.288 61.300 -0.122 0.000 1.357 548 I CB -0.205 37.719 38.000 -0.128 0.000 1.051 548 I HN 0.210 nan 8.210 nan 0.000 0.409 549 I N 0.216 120.682 120.570 -0.174 0.000 2.286 549 I HA -0.324 3.883 4.170 0.061 0.000 0.248 549 I C 2.634 178.655 176.117 -0.161 0.000 1.115 549 I CA 1.261 62.435 61.300 -0.210 0.000 1.392 549 I CB -0.318 37.521 38.000 -0.269 0.000 1.065 549 I HN 0.304 nan 8.210 nan 0.000 0.418 550 Q N 0.938 120.680 119.800 -0.097 0.000 2.124 550 Q HA -0.282 4.095 4.340 0.061 0.000 0.202 550 Q C 2.060 178.014 176.000 -0.076 0.000 0.977 550 Q CA 1.761 57.530 55.803 -0.057 0.000 0.850 550 Q CB -0.196 28.530 28.738 -0.021 0.000 0.901 550 Q HN 0.362 nan 8.270 nan 0.000 0.429 551 Q N -0.656 119.093 119.800 -0.085 0.000 2.061 551 Q HA -0.105 4.272 4.340 0.061 0.000 0.204 551 Q C 1.900 177.834 176.000 -0.110 0.000 0.984 551 Q CA 2.077 57.832 55.803 -0.079 0.000 0.846 551 Q CB -0.370 28.326 28.738 -0.070 0.000 0.902 551 Q HN 0.351 nan 8.270 nan 0.000 0.421 552 V N 0.284 120.104 119.914 -0.156 0.000 2.407 552 V HA -0.239 3.918 4.120 0.061 0.000 0.248 552 V C 2.143 178.087 176.094 -0.249 0.000 1.055 552 V CA 1.276 63.429 62.300 -0.244 0.000 1.049 552 V CB -0.650 30.988 31.823 -0.308 0.000 0.662 552 V HN 0.282 nan 8.190 nan 0.000 0.455 553 L N 0.302 121.414 121.223 -0.186 0.000 1.994 553 L HA -0.159 4.218 4.340 0.061 0.000 0.208 553 L C 2.201 179.015 176.870 -0.094 0.000 1.071 553 L CA 1.974 56.731 54.840 -0.139 0.000 0.745 553 L CB -1.166 40.838 42.059 -0.092 0.000 0.892 553 L HN 0.321 nan 8.230 nan 0.000 0.431 554 D N -1.317 119.039 120.400 -0.073 0.000 2.178 554 D HA -0.101 4.576 4.640 0.061 0.000 0.201 554 D C 2.240 178.511 176.300 -0.047 0.000 0.980 554 D CA 1.269 55.241 54.000 -0.046 0.000 0.842 554 D CB 0.004 40.783 40.800 -0.035 0.000 0.948 554 D HN 0.235 nan 8.370 nan 0.000 0.472 555 S N -0.358 115.302 115.700 -0.067 0.000 2.446 555 S HA 0.014 4.521 4.470 0.061 0.000 0.225 555 S C 1.195 175.764 174.600 -0.051 0.000 1.016 555 S CA 0.256 58.425 58.200 -0.052 0.000 0.943 555 S CB 0.621 63.788 63.200 -0.054 0.000 0.786 555 S HN 0.204 nan 8.310 nan 0.000 0.508 556 K N -0.499 119.847 120.400 -0.090 0.000 6.035 556 K HA -0.197 4.160 4.320 0.061 0.000 0.451 556 K C -0.675 175.902 176.600 -0.038 0.000 0.399 556 K CA 1.845 58.089 56.287 -0.072 0.000 1.899 556 K CB -1.023 31.466 32.500 -0.019 0.000 0.814 556 K HN 0.337 nan 8.250 nan 0.000 0.694 557 N N 0.210 118.920 118.700 0.016 0.000 2.314 557 N HA 0.678 5.455 4.740 0.061 0.000 0.294 557 N C -1.290 174.278 175.510 0.096 0.000 1.029 557 N CA -0.395 52.730 53.050 0.124 0.000 0.845 557 N CB 1.984 40.527 38.487 0.093 0.000 1.321 557 N HN 0.313 nan 8.380 nan 0.000 0.481 558 I N 0.587 121.271 120.570 0.190 0.000 2.828 558 I HA 0.275 4.482 4.170 0.061 0.000 0.295 558 I C -1.624 174.572 176.117 0.132 0.000 1.459 558 I CA -0.750 60.613 61.300 0.105 0.000 1.015 558 I CB 1.963 39.982 38.000 0.032 0.000 1.345 558 I HN 0.529 nan 8.210 nan 0.000 0.449 559 D N 5.555 125.997 120.400 0.070 0.000 2.442 559 D HA 0.406 5.083 4.640 0.061 0.000 0.254 559 D C 1.027 177.354 176.300 0.045 0.000 1.069 559 D CA -0.601 53.429 54.000 0.051 0.000 1.017 559 D CB 1.129 41.946 40.800 0.029 0.000 1.172 559 D HN 0.482 nan 8.370 nan 0.000 0.561 560 I N -0.602 119.988 120.570 0.034 0.000 2.163 560 I HA -0.247 3.960 4.170 0.061 0.000 0.243 560 I C 2.453 178.587 176.117 0.029 0.000 1.085 560 I CA 1.151 62.470 61.300 0.032 0.000 1.347 560 I CB -0.473 37.543 38.000 0.025 0.000 1.044 560 I HN 0.460 nan 8.210 nan 0.000 0.408 561 K N 1.718 122.133 120.400 0.025 0.000 2.020 561 K HA -0.286 4.070 4.320 0.061 0.000 0.212 561 K C 2.274 178.893 176.600 0.031 0.000 1.050 561 K CA 2.082 58.385 56.287 0.025 0.000 0.929 561 K CB -0.065 32.447 32.500 0.021 0.000 0.714 561 K HN 0.001 nan 8.250 nan 0.000 0.443 562 K N 0.928 121.346 120.400 0.029 0.000 2.103 562 K HA -0.107 4.250 4.320 0.061 0.000 0.204 562 K C 1.977 178.594 176.600 0.029 0.000 1.052 562 K CA 0.975 57.279 56.287 0.029 0.000 0.945 562 K CB -0.452 32.061 32.500 0.023 0.000 0.722 562 K HN 0.203 nan 8.250 nan 0.000 0.443 563 L N 1.020 122.259 121.223 0.026 0.000 2.027 563 L HA -0.011 4.366 4.340 0.061 0.000 0.206 563 L C 2.033 178.917 176.870 0.024 0.000 1.074 563 L CA 1.674 56.524 54.840 0.018 0.000 0.745 563 L CB -0.482 41.589 42.059 0.019 0.000 0.898 563 L HN 0.116 nan 8.230 nan 0.000 0.433 564 R N -0.530 119.988 120.500 0.030 0.000 2.105 564 R HA -0.211 4.166 4.340 0.061 0.000 0.239 564 R C 2.241 178.563 176.300 0.038 0.000 1.135 564 R CA 1.645 57.763 56.100 0.030 0.000 0.967 564 R CB -0.345 29.968 30.300 0.021 0.000 0.861 564 R HN 0.579 nan 8.270 nan 0.000 0.442 565 E N 0.672 120.912 120.200 0.066 0.000 2.047 565 E HA -0.199 4.188 4.350 0.061 0.000 0.191 565 E C 1.563 178.241 176.600 0.130 0.000 0.987 565 E CA 1.081 57.561 56.400 0.134 0.000 0.799 565 E CB 0.208 29.975 29.700 0.112 0.000 0.752 565 E HN 0.196 nan 8.360 nan 0.000 0.449 566 E N 0.334 120.574 120.200 0.067 0.000 2.106 566 E HA -0.157 4.230 4.350 0.061 0.000 0.192 566 E C 1.938 178.553 176.600 0.025 0.000 0.984 566 E CA 1.040 57.466 56.400 0.043 0.000 0.806 566 E CB -0.295 29.412 29.700 0.012 0.000 0.750 566 E HN 0.393 nan 8.360 nan 0.000 0.458 567 A N 1.432 124.257 122.820 0.009 0.000 1.898 567 A HA -0.020 4.337 4.320 0.061 0.000 0.216 567 A C 2.410 179.967 177.584 -0.046 0.000 1.181 567 A CA 1.849 53.868 52.037 -0.030 0.000 0.620 567 A CB -0.510 18.487 19.000 -0.006 0.000 0.819 567 A HN 0.256 nan 8.150 nan 0.000 0.442 568 A N -0.182 122.636 122.820 -0.003 0.000 1.972 568 A HA -0.038 4.319 4.320 0.061 0.000 0.219 568 A C 2.090 179.711 177.584 0.061 0.000 1.169 568 A CA 1.411 53.430 52.037 -0.030 0.000 0.635 568 A CB -0.554 18.318 19.000 -0.213 0.000 0.810 568 A HN 0.500 nan 8.150 nan 0.000 0.446 569 I N -0.912 119.757 120.570 0.165 0.000 2.163 569 I HA -0.300 3.906 4.170 0.061 0.000 0.240 569 I C 2.683 178.820 176.117 0.034 0.000 1.081 569 I CA 1.668 63.072 61.300 0.172 0.000 1.353 569 I CB -0.318 37.773 38.000 0.152 0.000 1.054 569 I HN 0.313 nan 8.210 nan 0.000 0.407 570 M N -0.482 119.098 119.600 -0.035 0.000 2.202 570 M HA -0.252 4.265 4.480 0.061 0.000 0.262 570 M C 2.329 178.506 176.300 -0.206 0.000 1.063 570 M CA 1.918 57.157 55.300 -0.102 0.000 1.097 570 M CB -0.302 32.226 32.600 -0.120 0.000 1.382 570 M HN 0.245 nan 8.290 nan 0.000 0.413 571 M N -1.093 118.312 119.600 -0.326 0.000 2.200 571 M HA -0.110 4.407 4.480 0.061 0.000 0.265 571 M C 2.102 178.001 176.300 -0.670 0.000 1.066 571 M CA 1.193 56.100 55.300 -0.656 0.000 1.127 571 M CB -0.211 31.779 32.600 -1.016 0.000 1.379 571 M HN 0.130 nan 8.290 nan 0.000 0.420 572 S N -0.252 115.257 115.700 -0.319 0.000 2.447 572 S HA -0.109 4.397 4.470 0.061 0.000 0.233 572 S C 1.913 176.525 174.600 0.019 0.000 1.006 572 S CA 0.781 58.984 58.200 0.006 0.000 0.957 572 S CB -0.463 62.864 63.200 0.213 0.000 0.773 572 S HN 0.528 nan 8.310 nan 0.000 0.507 573 C N 1.693 120.973 119.300 -0.032 0.000 2.450 573 C HA 0.100 4.597 4.460 0.061 0.000 0.279 573 C C 1.087 176.065 174.990 -0.020 0.000 1.335 573 C CA 0.060 59.073 59.018 -0.008 0.000 1.749 573 C CB -0.705 27.021 27.740 -0.022 0.000 1.963 573 C HN 0.358 nan 8.230 nan 0.000 0.501 574 K N 1.555 121.913 120.400 -0.070 0.000 2.485 574 K HA 0.339 4.696 4.320 0.061 0.000 0.277 574 K C 0.452 177.056 176.600 0.007 0.000 0.990 574 K CA 0.225 56.481 56.287 -0.050 0.000 0.994 574 K CB -0.178 32.264 32.500 -0.097 0.000 0.906 574 K HN 0.429 nan 8.250 nan 0.000 0.488 581 R N 0.834 121.401 120.500 0.112 0.000 2.537 581 R HA 0.108 4.485 4.340 0.061 0.000 0.280 581 R C -0.462 175.972 176.300 0.223 0.000 1.058 581 R CA 0.043 56.230 56.100 0.146 0.000 1.057 581 R CB 0.316 30.664 30.300 0.079 0.000 0.973 581 R HN 0.420 nan 8.270 nan 0.000 0.438 582 H N 4.500 123.582 119.070 0.020 0.000 2.800 582 H HA 0.105 4.698 4.556 0.061 0.000 0.291 582 H C 0.062 175.404 175.328 0.024 0.000 1.076 582 H CA -0.402 55.663 56.048 0.029 0.000 1.452 582 H CB 0.722 30.505 29.762 0.036 0.000 1.461 582 H HN 0.206 nan 8.280 nan 0.000 0.488 583 L N 4.092 125.374 121.223 0.099 0.000 2.371 583 L HA 0.262 4.639 4.340 0.061 0.000 0.272 583 L C 0.934 177.841 176.870 0.062 0.000 1.124 583 L CA -0.350 54.529 54.840 0.063 0.000 0.816 583 L CB 0.753 42.831 42.059 0.032 0.000 1.129 583 L HN 0.495 nan 8.230 nan 0.000 0.448 584 R N 1.329 121.860 120.500 0.051 0.000 2.637 584 R HA 0.090 4.467 4.340 0.061 0.000 0.269 584 R C 0.823 177.145 176.300 0.036 0.000 1.089 584 R CA -0.648 55.479 56.100 0.045 0.000 1.177 584 R CB 0.419 30.741 30.300 0.037 0.000 1.091 584 R HN 0.496 nan 8.270 nan 0.000 0.540 585 N N 1.444 120.165 118.700 0.036 0.000 2.223 585 N HA -0.176 4.600 4.740 0.061 0.000 0.185 585 N C 1.023 176.551 175.510 0.029 0.000 1.016 585 N CA 1.553 54.624 53.050 0.036 0.000 0.863 585 N CB -0.262 38.249 38.487 0.041 0.000 0.983 585 N HN 0.609 nan 8.380 nan 0.000 0.429 586 D N 0.738 121.153 120.400 0.026 0.000 2.117 586 D HA -0.173 4.504 4.640 0.061 0.000 0.197 586 D C 1.274 177.580 176.300 0.010 0.000 0.987 586 D CA 1.233 55.245 54.000 0.019 0.000 0.829 586 D CB -0.661 40.149 40.800 0.017 0.000 0.961 586 D HN 0.367 nan 8.370 nan 0.000 0.460 587 E N 0.142 120.348 120.200 0.011 0.000 2.106 587 E HA -0.023 4.364 4.350 0.061 0.000 0.192 587 E C 2.466 179.064 176.600 -0.003 0.000 0.984 587 E CA 0.451 56.853 56.400 0.003 0.000 0.806 587 E CB -0.050 29.656 29.700 0.010 0.000 0.750 587 E HN 0.364 nan 8.360 nan 0.000 0.458 588 I N 1.209 121.781 120.570 0.004 0.000 2.179 588 I HA -0.271 3.936 4.170 0.061 0.000 0.242 588 I C 2.469 178.575 176.117 -0.019 0.000 1.088 588 I CA 0.962 62.260 61.300 -0.004 0.000 1.357 588 I CB -0.180 37.827 38.000 0.011 0.000 1.051 588 I HN -0.004 nan 8.210 nan 0.000 0.409 589 K N 1.723 122.118 120.400 -0.009 0.000 2.063 589 K HA -0.139 4.218 4.320 0.061 0.000 0.208 589 K C 2.027 178.601 176.600 -0.044 0.000 1.048 589 K CA 1.868 58.141 56.287 -0.022 0.000 0.928 589 K CB -0.545 31.961 32.500 0.011 0.000 0.713 589 K HN 0.289 nan 8.250 nan 0.000 0.442 590 A N 0.899 123.700 122.820 -0.033 0.000 1.908 590 A HA -0.140 4.217 4.320 0.061 0.000 0.218 590 A C 2.313 179.863 177.584 -0.057 0.000 1.181 590 A CA 1.728 53.740 52.037 -0.042 0.000 0.627 590 A CB -0.784 18.197 19.000 -0.032 0.000 0.818 590 A HN 0.434 nan 8.150 nan 0.000 0.445 591 L N -0.564 120.627 121.223 -0.054 0.000 2.046 591 L HA -0.134 4.243 4.340 0.061 0.000 0.208 591 L C 2.366 179.184 176.870 -0.087 0.000 1.077 591 L CA 1.443 56.245 54.840 -0.063 0.000 0.747 591 L CB -0.238 41.792 42.059 -0.049 0.000 0.896 591 L HN 0.421 nan 8.230 nan 0.000 0.432 592 L N -0.275 120.888 121.223 -0.099 0.000 2.046 592 L HA -0.226 4.151 4.340 0.061 0.000 0.208 592 L C 2.263 179.038 176.870 -0.159 0.000 1.077 592 L CA 1.257 56.009 54.840 -0.145 0.000 0.747 592 L CB -0.797 41.163 42.059 -0.166 0.000 0.896 592 L HN 0.310 nan 8.230 nan 0.000 0.432 593 D N -0.081 120.239 120.400 -0.132 0.000 2.117 593 D HA -0.170 4.507 4.640 0.061 0.000 0.197 593 D C 1.812 178.050 176.300 -0.104 0.000 0.987 593 D CA 1.147 55.074 54.000 -0.122 0.000 0.829 593 D CB -0.196 40.548 40.800 -0.094 0.000 0.961 593 D HN 0.275 nan 8.370 nan 0.000 0.460 594 D N 0.155 120.500 120.400 -0.091 0.000 2.117 594 D HA -0.109 4.567 4.640 0.061 0.000 0.198 594 D C 2.170 178.418 176.300 -0.087 0.000 0.982 594 D CA 0.273 54.224 54.000 -0.081 0.000 0.828 594 D CB -0.338 40.416 40.800 -0.077 0.000 0.967 594 D HN 0.122 nan 8.370 nan 0.000 0.464 595 L N 1.182 122.342 121.223 -0.105 0.000 2.046 595 L HA -0.114 4.263 4.340 0.061 0.000 0.208 595 L C 2.189 178.979 176.870 -0.133 0.000 1.077 595 L CA 1.604 56.374 54.840 -0.117 0.000 0.747 595 L CB -0.248 41.726 42.059 -0.143 0.000 0.896 595 L HN -0.138 nan 8.230 nan 0.000 0.432 596 R N -1.046 119.361 120.500 -0.154 0.000 2.139 596 R HA -0.141 4.236 4.340 0.061 0.000 0.243 596 R C 2.096 178.337 176.300 -0.098 0.000 1.145 596 R CA 1.551 57.561 56.100 -0.150 0.000 0.976 596 R CB -0.368 29.836 30.300 -0.159 0.000 0.866 596 R HN 0.413 nan 8.270 nan 0.000 0.449 597 S N -0.124 115.527 115.700 -0.082 0.000 2.527 597 S HA -0.042 4.465 4.470 0.061 0.000 0.222 597 S C 0.966 175.540 174.600 -0.043 0.000 0.985 597 S CA 0.746 58.911 58.200 -0.058 0.000 0.921 597 S CB 0.100 63.268 63.200 -0.054 0.000 0.772 597 S HN 0.513 nan 8.310 nan 0.000 0.529 598 T N 0.441 114.968 114.554 -0.044 0.000 2.788 598 T HA 0.225 4.612 4.350 0.061 0.000 0.287 598 T C 1.401 176.096 174.700 -0.008 0.000 1.007 598 T CA 0.036 62.123 62.100 -0.023 0.000 1.005 598 T CB 1.081 69.939 68.868 -0.017 0.000 1.012 598 T HN 0.127 nan 8.240 nan 0.000 0.530 599 S N -0.817 114.888 115.700 0.009 0.000 2.489 599 S HA 0.037 4.544 4.470 0.061 0.000 0.228 599 S C 0.369 174.993 174.600 0.040 0.000 0.995 599 S CA 0.586 58.798 58.200 0.021 0.000 0.934 599 S CB -0.315 62.900 63.200 0.024 0.000 0.771 599 S HN 0.862 nan 8.310 nan 0.000 0.522 600 D N 0.706 121.131 120.400 0.041 0.000 2.584 600 D HA 0.354 5.031 4.640 0.061 0.000 0.238 600 D C -2.769 173.557 176.300 0.044 0.000 1.302 600 D CA -1.671 52.374 54.000 0.075 0.000 0.884 600 D CB 1.525 42.366 40.800 0.068 0.000 1.456 600 D HN -0.037 nan 8.370 nan 0.000 0.528 601 P HA 0.111 nan 4.420 nan 0.000 0.233 601 P C 0.979 178.115 177.300 -0.273 0.000 1.167 601 P CA 0.435 63.422 63.100 -0.189 0.000 0.770 601 P CB 0.049 31.544 31.700 -0.342 0.000 0.837 602 F N -1.243 118.708 119.950 0.002 0.000 2.619 602 F HA 0.138 4.704 4.527 0.066 0.000 0.293 602 F C 0.684 176.494 175.800 0.017 0.000 1.119 602 F CA 0.800 58.810 58.000 0.016 0.000 1.445 602 F CB -0.026 38.985 39.000 0.018 0.000 1.119 602 F HN -0.284 nan 8.300 nan 0.000 0.573 603 T N 0.072 114.721 114.554 0.159 0.000 2.971 603 T HA 0.341 4.728 4.350 0.061 0.000 0.304 603 T C -0.722 174.003 174.700 0.042 0.000 1.038 603 T CA -1.112 61.045 62.100 0.095 0.000 1.007 603 T CB 1.380 70.299 68.868 0.084 0.000 1.055 603 T HN 0.141 nan 8.240 nan 0.000 0.451 604 C N 2.508 121.825 119.300 0.029 0.000 2.500 604 C HA 0.507 5.004 4.460 0.061 0.000 0.367 604 C C -1.106 173.842 174.990 -0.071 0.000 1.283 604 C CA -1.629 57.387 59.018 -0.003 0.000 2.456 604 C CB 0.312 28.072 27.740 0.033 0.000 2.457 604 C HN 0.592 nan 8.230 nan 0.000 0.632 605 P HA -0.098 nan 4.420 nan 0.000 0.220 605 P C 0.554 177.574 177.300 -0.467 0.000 1.144 605 P CA 1.777 64.612 63.100 -0.442 0.000 0.800 605 P CB -0.240 30.997 31.700 -0.771 0.000 0.772 606 H N -3.101 115.910 119.070 -0.099 0.000 2.549 606 H HA 0.384 4.976 4.556 0.061 0.000 0.279 606 H C 1.475 176.785 175.328 -0.031 0.000 1.018 606 H CA 0.576 56.587 56.048 -0.062 0.000 1.175 606 H CB 0.008 29.748 29.762 -0.037 0.000 1.485 606 H HN 0.081 nan 8.280 nan 0.000 0.543 607 G N 0.824 109.651 108.800 0.045 0.000 2.194 607 G HA2 -0.302 3.695 3.960 0.061 0.000 0.236 607 G HA3 -0.302 3.695 3.960 0.061 0.000 0.236 607 G C 0.356 175.290 174.900 0.058 0.000 0.987 607 G CA -0.448 44.677 45.100 0.041 0.000 0.635 607 G HN 0.275 nan 8.290 nan 0.000 0.520 608 R N 1.603 122.149 120.500 0.077 0.000 2.537 608 R HA 0.459 4.836 4.340 0.061 0.000 0.280 608 R C -2.187 174.160 176.300 0.079 0.000 1.058 608 R CA -1.125 55.023 56.100 0.080 0.000 1.057 608 R CB 0.365 30.722 30.300 0.095 0.000 0.973 608 R HN 0.146 nan 8.270 nan 0.000 0.438 609 P HA -0.033 nan 4.420 nan 0.000 0.266 609 P C -0.030 177.329 177.300 0.098 0.000 1.195 609 P CA 0.448 63.608 63.100 0.100 0.000 0.768 609 P CB 0.531 32.289 31.700 0.097 0.000 0.838 610 I N 1.915 122.541 120.570 0.093 0.000 3.172 610 I HA 0.152 4.359 4.170 0.061 0.000 0.278 610 I C 0.829 176.979 176.117 0.056 0.000 1.174 610 I CA 0.626 61.959 61.300 0.055 0.000 1.445 610 I CB 0.207 38.207 38.000 -0.001 0.000 1.175 610 I HN 0.208 nan 8.210 nan 0.000 0.447 611 I N 2.126 122.744 120.570 0.080 0.000 2.498 611 I HA 0.368 4.575 4.170 0.061 0.000 0.290 611 I C -0.791 175.429 176.117 0.170 0.000 1.032 611 I CA -0.515 60.840 61.300 0.092 0.000 1.073 611 I CB 2.757 40.730 38.000 -0.043 0.000 1.251 611 I HN -0.111 nan 8.210 nan 0.000 0.426 612 I N 5.131 125.761 120.570 0.100 0.000 2.406 612 I HA 0.282 4.489 4.170 0.061 0.000 0.290 612 I C -0.842 175.241 176.117 -0.056 0.000 0.999 612 I CA -0.592 60.718 61.300 0.017 0.000 1.124 612 I CB 1.716 39.666 38.000 -0.084 0.000 1.289 612 I HN 0.572 nan 8.210 nan 0.000 0.441 613 H N 5.858 124.822 119.070 -0.176 0.000 2.489 613 H HA 0.448 5.038 4.556 0.057 0.000 0.343 613 H C -1.101 174.033 175.328 -0.323 0.000 1.086 613 H CA -0.387 55.475 56.048 -0.310 0.000 1.198 613 H CB 0.902 30.554 29.762 -0.184 0.000 1.490 613 H HN 0.379 nan 8.280 nan 0.000 0.504 614 H N 3.182 121.875 119.070 -0.628 0.000 2.595 614 H HA 0.223 4.815 4.556 0.060 0.000 0.313 614 H C 0.134 175.000 175.328 -0.769 0.000 1.023 614 H CA -0.454 55.276 56.048 -0.530 0.000 1.218 614 H CB 0.885 30.498 29.762 -0.248 0.000 1.403 614 H HN 0.750 nan 8.280 nan 0.000 0.477 615 S N 1.475 116.838 115.700 -0.561 0.000 2.589 615 S HA -0.030 4.477 4.470 0.061 0.000 0.265 615 S C 1.641 176.218 174.600 -0.039 0.000 1.342 615 S CA 0.115 58.156 58.200 -0.264 0.000 1.005 615 S CB 0.938 64.147 63.200 0.013 0.000 0.909 615 S HN 0.684 nan 8.310 nan 0.000 0.555 616 T N -1.359 113.230 114.554 0.058 0.000 2.788 616 T HA -0.210 4.177 4.350 0.061 0.000 0.268 616 T C 1.492 176.246 174.700 0.090 0.000 1.044 616 T CA 1.491 63.637 62.100 0.077 0.000 1.139 616 T CB -1.011 67.914 68.868 0.095 0.000 0.867 616 T HN 0.720 nan 8.240 nan 0.000 0.454 617 Y N 2.020 122.326 120.300 0.010 0.000 2.145 617 Y HA -0.062 4.524 4.550 0.060 0.000 0.286 617 Y C 2.539 178.433 175.900 -0.011 0.000 1.145 617 Y CA 1.821 59.925 58.100 0.007 0.000 1.148 617 Y CB -0.211 38.255 38.460 0.010 0.000 0.981 617 Y HN 0.270 nan 8.280 nan 0.000 0.507 618 E N -0.288 120.018 120.200 0.177 0.000 2.077 618 E HA -0.254 4.133 4.350 0.061 0.000 0.193 618 E C 2.163 178.727 176.600 -0.061 0.000 0.989 618 E CA 1.757 58.192 56.400 0.057 0.000 0.800 618 E CB -0.191 29.523 29.700 0.024 0.000 0.746 618 E HN 0.560 nan 8.360 nan 0.000 0.452 619 M N 0.197 119.777 119.600 -0.032 0.000 2.132 619 M HA -0.175 4.342 4.480 0.061 0.000 0.263 619 M C 2.076 178.427 176.300 0.084 0.000 1.065 619 M CA 1.425 56.730 55.300 0.008 0.000 1.122 619 M CB -0.156 32.504 32.600 0.100 0.000 1.365 619 M HN 0.059 nan 8.290 nan 0.000 0.411 620 E N 0.229 120.434 120.200 0.009 0.000 2.110 620 E HA -0.229 4.158 4.350 0.061 0.000 0.193 620 E C 1.998 178.550 176.600 -0.079 0.000 0.988 620 E CA 1.164 57.549 56.400 -0.025 0.000 0.804 620 E CB -0.081 29.538 29.700 -0.136 0.000 0.745 620 E HN 0.379 nan 8.360 nan 0.000 0.458 621 K N 0.446 120.742 120.400 -0.173 0.000 2.057 621 K HA -0.104 4.253 4.320 0.061 0.000 0.206 621 K C 2.093 178.614 176.600 -0.133 0.000 1.050 621 K CA 1.120 57.310 56.287 -0.162 0.000 0.935 621 K CB 0.056 32.470 32.500 -0.143 0.000 0.715 621 K HN 0.067 nan 8.250 nan 0.000 0.439 622 M N -0.639 118.845 119.600 -0.193 0.000 2.229 622 M HA -0.105 4.411 4.480 0.061 0.000 0.264 622 M C 1.283 177.354 176.300 -0.382 0.000 1.063 622 M CA 1.422 56.522 55.300 -0.335 0.000 1.114 622 M CB -0.041 32.243 32.600 -0.527 0.000 1.387 622 M HN 0.065 nan 8.290 nan 0.000 0.420 623 F N 0.515 120.405 119.950 -0.099 0.000 2.743 623 F HA 0.084 4.647 4.527 0.060 0.000 0.297 623 F C 0.988 176.746 175.800 -0.071 0.000 1.131 623 F CA 0.366 58.319 58.000 -0.079 0.000 1.426 623 F CB -0.168 38.787 39.000 -0.074 0.000 1.116 623 F HN 0.052 nan 8.300 nan 0.000 0.583 624 K N -0.473 119.960 120.400 0.055 0.000 3.104 624 K HA -0.335 4.022 4.320 0.061 0.000 0.285 624 K C 1.529 178.139 176.600 0.018 0.000 1.136 624 K CA 1.046 57.337 56.287 0.008 0.000 0.842 624 K CB -1.290 31.205 32.500 -0.009 0.000 1.217 624 K HN 0.363 nan 8.250 nan 0.000 0.467 625 R N 1.353 121.876 120.500 0.039 0.000 2.080 625 R HA -0.039 4.338 4.340 0.061 0.000 0.222 625 R C 1.923 178.215 176.300 -0.013 0.000 1.107 625 R CA 1.643 57.749 56.100 0.011 0.000 0.980 625 R CB 0.358 30.659 30.300 0.001 0.000 0.879 625 R HN 0.263 nan 8.270 nan 0.000 0.439 626 V N -2.040 117.859 119.914 -0.024 0.000 3.578 626 V HA 0.374 4.531 4.120 0.061 0.000 0.290 626 V C 0.678 176.741 176.094 -0.053 0.000 1.376 626 V CA -0.154 62.123 62.300 -0.037 0.000 1.083 626 V CB 0.185 31.983 31.823 -0.043 0.000 0.911 626 V HN 0.054 nan 8.190 nan 0.000 0.433 627 M N 0.000 119.561 119.600 -0.064 0.000 2.572 627 M HA 0.000 4.517 4.480 0.061 0.000 0.227 627 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 627 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 627 M HN 0.000 nan 8.290 nan 0.000 0.411