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 3kdk_1_B DATA FIRST_RESID 435 DATA SEQUENCE RVPIMYPIGQ MHGTYILAQN ENGLYIIDQH AAQERIKYEY FREKVGEVEP DATA SEQUENCE EVQEMIVPLT FHYSTNEALI IEQHKQELES VGVFLESFGS NSYIVRCHPA DATA SEQUENCE WFPKGEEAEL IEEIIQQVLD SKNIDIKKLR EEAAIMMSCK XXXXXXRHLR DATA SEQUENCE NDEIKALLDD LRSTSDPFTC PHGRPIIIHH STYEMEKMFK 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 435 R HA 0.000 nan 4.340 nan 0.000 0.208 435 R C 0.000 176.345 176.300 0.075 0.000 0.893 435 R CA 0.000 56.133 56.100 0.055 0.000 0.921 435 R CB 0.000 30.318 30.300 0.029 0.000 0.687 436 V N 1.352 121.234 119.914 -0.052 0.000 3.023 436 V HA 0.515 4.571 4.120 -0.106 0.000 0.294 436 V C -2.647 173.359 176.094 -0.146 0.000 1.324 436 V CA -1.629 60.615 62.300 -0.093 0.000 0.979 436 V CB 2.559 34.218 31.823 -0.274 0.000 1.093 436 V HN 0.570 nan 8.190 nan 0.000 0.434 437 P HA 0.385 nan 4.420 nan 0.000 0.271 437 P C -0.119 177.038 177.300 -0.238 0.000 1.244 437 P CA -0.201 62.823 63.100 -0.127 0.000 0.793 437 P CB 0.333 32.000 31.700 -0.055 0.000 0.984 438 I N 0.346 120.767 120.570 -0.248 0.000 2.906 438 I HA -0.143 3.963 4.170 -0.106 0.000 0.301 438 I C 0.819 176.609 176.117 -0.545 0.000 1.221 438 I CA 1.259 62.318 61.300 -0.402 0.000 1.435 438 I CB -0.377 37.347 38.000 -0.460 0.000 1.345 438 I HN 0.141 nan 8.210 nan 0.000 0.558 439 M N 7.028 126.305 119.600 -0.539 0.000 2.180 439 M HA 0.349 4.766 4.480 -0.106 0.000 0.350 439 M C -1.168 174.879 176.300 -0.422 0.000 1.125 439 M CA -0.424 54.594 55.300 -0.471 0.000 1.031 439 M CB 1.108 33.427 32.600 -0.469 0.000 1.623 439 M HN 0.270 nan 8.290 nan 0.000 0.451 440 Y N 3.454 123.734 120.300 -0.033 0.000 2.335 440 Y HA 0.386 4.869 4.550 -0.111 0.000 0.339 440 Y C -2.092 173.814 175.900 0.010 0.000 0.987 440 Y CA -2.649 55.447 58.100 -0.007 0.000 1.140 440 Y CB 0.289 38.755 38.460 0.011 0.000 1.173 440 Y HN 0.450 nan 8.280 nan 0.000 0.486 441 P HA 0.055 nan 4.420 nan 0.000 0.264 441 P C 0.285 177.642 177.300 0.095 0.000 1.183 441 P CA 0.622 63.774 63.100 0.087 0.000 0.763 441 P CB 0.954 32.691 31.700 0.061 0.000 0.807 442 I N 0.749 121.366 120.570 0.078 0.000 3.300 442 I HA 0.296 4.402 4.170 -0.106 0.000 0.279 442 I C 1.278 177.419 176.117 0.040 0.000 1.172 442 I CA 0.752 62.090 61.300 0.063 0.000 1.431 442 I CB 0.093 38.134 38.000 0.068 0.000 1.240 442 I HN 0.542 nan 8.210 nan 0.000 0.453 443 G N 0.444 109.264 108.800 0.033 0.000 2.336 443 G HA2 0.418 4.314 3.960 -0.106 0.000 0.286 443 G HA3 0.418 4.314 3.960 -0.106 0.000 0.286 443 G C -2.016 172.884 174.900 -0.000 0.000 1.269 443 G CA -0.385 44.722 45.100 0.011 0.000 0.873 443 G HN 0.148 nan 8.290 nan 0.000 0.494 444 Q N -1.441 118.336 119.800 -0.038 0.000 2.501 444 Q HA 0.833 5.110 4.340 -0.106 0.000 0.288 444 Q C -0.577 175.351 176.000 -0.121 0.000 1.051 444 Q CA -0.900 54.867 55.803 -0.060 0.000 0.788 444 Q CB 1.921 30.609 28.738 -0.084 0.000 1.469 444 Q HN 1.416 nan 8.270 nan 0.000 0.416 445 M N -0.797 118.739 119.600 -0.106 0.000 2.371 445 M HA 0.573 4.989 4.480 -0.106 0.000 0.287 445 M C -1.085 175.180 176.300 -0.059 0.000 1.149 445 M CA -0.545 54.652 55.300 -0.171 0.000 0.929 445 M CB 1.984 34.426 32.600 -0.263 0.000 1.683 445 M HN 0.867 nan 8.290 nan 0.000 0.470 446 H N 0.586 119.651 119.070 -0.007 0.000 3.010 446 H HA -0.169 4.332 4.556 -0.092 0.000 0.272 446 H C 1.090 176.474 175.328 0.093 0.000 1.151 446 H CA 0.769 56.876 56.048 0.098 0.000 1.159 446 H CB -1.522 28.306 29.762 0.110 0.000 1.295 446 H HN 1.459 nan 8.280 nan 0.000 0.344 447 G N -0.655 108.227 108.800 0.136 0.000 2.233 447 G HA2 -0.392 3.504 3.960 -0.106 0.000 0.270 447 G HA3 -0.392 3.504 3.960 -0.106 0.000 0.270 447 G C 0.724 175.639 174.900 0.026 0.000 1.011 447 G CA 1.377 46.581 45.100 0.174 0.000 0.762 447 G HN 0.552 nan 8.290 nan 0.000 0.511 448 T N -2.082 112.424 114.554 -0.080 0.000 3.028 448 T HA 0.332 4.618 4.350 -0.106 0.000 0.250 448 T C 0.282 174.704 174.700 -0.462 0.000 0.979 448 T CA 0.742 62.639 62.100 -0.338 0.000 1.004 448 T CB 0.510 69.009 68.868 -0.615 0.000 1.120 448 T HN 0.297 nan 8.240 nan 0.000 0.482 449 Y N 0.366 120.676 120.300 0.016 0.000 2.485 449 Y HA 0.681 5.197 4.550 -0.057 0.000 0.345 449 Y C -0.359 175.529 175.900 -0.019 0.000 0.998 449 Y CA -1.619 56.482 58.100 0.002 0.000 1.059 449 Y CB 1.134 39.587 38.460 -0.011 0.000 1.234 449 Y HN -0.005 nan 8.280 nan 0.000 0.461 450 I N 3.566 124.231 120.570 0.157 0.000 2.412 450 I HA 0.335 4.441 4.170 -0.106 0.000 0.296 450 I C -1.154 175.019 176.117 0.093 0.000 0.987 450 I CA -0.795 60.556 61.300 0.085 0.000 1.180 450 I CB 1.304 39.333 38.000 0.049 0.000 1.340 450 I HN 0.311 nan 8.210 nan 0.000 0.455 451 L N 6.127 127.392 121.223 0.069 0.000 2.307 451 L HA 0.805 5.081 4.340 -0.106 0.000 0.284 451 L C 0.005 176.933 176.870 0.096 0.000 1.023 451 L CA 0.083 54.971 54.840 0.080 0.000 0.810 451 L CB 1.515 43.608 42.059 0.057 0.000 1.231 451 L HN 0.712 nan 8.230 nan 0.000 0.423 452 A N 2.921 125.830 122.820 0.147 0.000 2.583 452 A HA 0.969 5.226 4.320 -0.106 0.000 0.289 452 A C -1.553 176.206 177.584 0.292 0.000 1.151 452 A CA -0.539 51.599 52.037 0.168 0.000 0.695 452 A CB 2.042 21.092 19.000 0.083 0.000 1.290 452 A HN 0.637 nan 8.150 nan 0.000 0.419 453 Q N -0.225 119.751 119.800 0.293 0.000 2.482 453 Q HA 0.711 4.987 4.340 -0.106 0.000 0.286 453 Q C -0.942 175.273 176.000 0.358 0.000 1.007 453 Q CA -0.522 55.498 55.803 0.363 0.000 0.801 453 Q CB 1.392 30.273 28.738 0.238 0.000 1.455 453 Q HN 1.021 nan 8.270 nan 0.000 0.398 454 N N -1.252 117.686 118.700 0.397 0.000 3.449 454 N HA 0.166 4.842 4.740 -0.106 0.000 0.312 454 N C -0.053 175.621 175.510 0.274 0.000 1.582 454 N CA -0.458 52.792 53.050 0.334 0.000 0.850 454 N CB 0.062 38.683 38.487 0.224 0.000 1.822 454 N HN 0.773 nan 8.380 nan 0.000 0.577 455 E N -0.879 119.454 120.200 0.222 0.000 2.209 455 E HA -0.153 4.133 4.350 -0.106 0.000 0.196 455 E C 0.041 176.750 176.600 0.182 0.000 0.993 455 E CA 1.249 57.751 56.400 0.170 0.000 0.819 455 E CB -0.210 29.573 29.700 0.137 0.000 0.745 455 E HN 0.437 nan 8.360 nan 0.000 0.477 456 N N -0.173 118.672 118.700 0.243 0.000 2.398 456 N HA 0.087 4.763 4.740 -0.106 0.000 0.188 456 N C 0.609 176.291 175.510 0.287 0.000 1.122 456 N CA 0.892 54.105 53.050 0.270 0.000 0.866 456 N CB 1.127 39.807 38.487 0.323 0.000 0.970 456 N HN 0.316 nan 8.380 nan 0.000 0.462 457 G N 0.299 109.240 108.800 0.236 0.000 2.295 457 G HA2 -0.108 3.788 3.960 -0.106 0.000 0.195 457 G HA3 -0.108 3.788 3.960 -0.106 0.000 0.195 457 G C -1.613 173.332 174.900 0.075 0.000 1.269 457 G CA -0.565 44.612 45.100 0.128 0.000 1.170 457 G HN 0.213 nan 8.290 nan 0.000 0.511 458 L N 0.294 121.486 121.223 -0.051 0.000 2.317 458 L HA 0.875 5.151 4.340 -0.106 0.000 0.281 458 L C -1.248 175.521 176.870 -0.168 0.000 1.024 458 L CA -1.092 53.741 54.840 -0.012 0.000 0.810 458 L CB 1.387 43.489 42.059 0.071 0.000 1.240 458 L HN 0.592 nan 8.230 nan 0.000 0.427 459 Y N 5.336 125.732 120.300 0.160 0.000 2.331 459 Y HA 0.568 5.046 4.550 -0.120 0.000 0.334 459 Y C -0.375 175.549 175.900 0.039 0.000 0.960 459 Y CA -0.659 57.505 58.100 0.108 0.000 1.130 459 Y CB 1.409 39.895 38.460 0.043 0.000 1.164 459 Y HN 0.380 nan 8.280 nan 0.000 0.458 460 I N 5.428 126.066 120.570 0.114 0.000 2.339 460 I HA 0.426 4.532 4.170 -0.106 0.000 0.290 460 I C -0.639 175.542 176.117 0.107 0.000 0.994 460 I CA -0.453 60.882 61.300 0.059 0.000 1.191 460 I CB 1.068 39.028 38.000 -0.067 0.000 1.343 460 I HN 0.488 nan 8.210 nan 0.000 0.458 461 I N 5.327 125.985 120.570 0.146 0.000 2.418 461 I HA 0.183 4.290 4.170 -0.106 0.000 0.287 461 I C -0.186 176.065 176.117 0.223 0.000 1.008 461 I CA -0.488 60.899 61.300 0.144 0.000 1.104 461 I CB 1.769 39.812 38.000 0.070 0.000 1.264 461 I HN 0.528 nan 8.210 nan 0.000 0.438 462 D N 6.381 126.918 120.400 0.228 0.000 2.344 462 D HA 0.068 4.644 4.640 -0.106 0.000 0.253 462 D C 0.887 177.236 176.300 0.083 0.000 1.255 462 D CA 0.202 54.318 54.000 0.193 0.000 0.894 462 D CB 1.121 42.047 40.800 0.209 0.000 1.067 462 D HN 0.565 nan 8.370 nan 0.000 0.492 463 Q N 2.371 122.190 119.800 0.032 0.000 2.077 463 Q HA -0.278 3.999 4.340 -0.106 0.000 0.206 463 Q C 1.539 177.566 176.000 0.045 0.000 0.989 463 Q CA 1.673 57.492 55.803 0.027 0.000 0.853 463 Q CB -0.205 28.541 28.738 0.012 0.000 0.907 463 Q HN 0.673 nan 8.270 nan 0.000 0.418 464 H N 0.259 119.316 119.070 -0.022 0.000 2.293 464 H HA -0.093 4.396 4.556 -0.111 0.000 0.300 464 H C 1.958 177.303 175.328 0.027 0.000 1.082 464 H CA 1.938 57.986 56.048 0.001 0.000 1.308 464 H CB -0.227 29.530 29.762 -0.009 0.000 1.375 464 H HN 0.275 nan 8.280 nan 0.000 0.495 465 A N 1.057 123.932 122.820 0.090 0.000 1.892 465 A HA -0.186 4.071 4.320 -0.106 0.000 0.218 465 A C 2.655 180.225 177.584 -0.023 0.000 1.188 465 A CA 2.136 54.201 52.037 0.047 0.000 0.631 465 A CB -1.563 17.501 19.000 0.107 0.000 0.822 465 A HN 0.666 nan 8.150 nan 0.000 0.447 466 A N -0.851 121.960 122.820 -0.014 0.000 1.917 466 A HA -0.271 3.985 4.320 -0.106 0.000 0.219 466 A C 2.104 179.656 177.584 -0.054 0.000 1.182 466 A CA 1.932 53.947 52.037 -0.037 0.000 0.633 466 A CB -0.601 18.378 19.000 -0.034 0.000 0.819 466 A HN 0.681 nan 8.150 nan 0.000 0.448 467 Q N -0.754 118.998 119.800 -0.080 0.000 2.230 467 Q HA -0.124 4.152 4.340 -0.106 0.000 0.202 467 Q C 1.931 177.886 176.000 -0.076 0.000 0.963 467 Q CA 1.298 57.051 55.803 -0.083 0.000 0.866 467 Q CB -0.100 28.578 28.738 -0.099 0.000 0.931 467 Q HN 0.776 nan 8.270 nan 0.000 0.452 468 E N 0.462 120.587 120.200 -0.124 0.000 2.051 468 E HA -0.224 4.062 4.350 -0.106 0.000 0.192 468 E C 1.989 178.605 176.600 0.026 0.000 0.991 468 E CA 1.006 57.375 56.400 -0.051 0.000 0.799 468 E CB -0.027 29.634 29.700 -0.065 0.000 0.748 468 E HN 0.079 nan 8.360 nan 0.000 0.449 469 R N 1.506 122.000 120.500 -0.009 0.000 2.081 469 R HA -0.106 4.170 4.340 -0.106 0.000 0.235 469 R C 1.943 178.293 176.300 0.083 0.000 1.131 469 R CA 1.368 57.476 56.100 0.013 0.000 0.960 469 R CB -0.565 29.715 30.300 -0.033 0.000 0.856 469 R HN 0.173 nan 8.270 nan 0.000 0.436 470 I N 0.257 120.848 120.570 0.034 0.000 2.315 470 I HA -0.195 3.911 4.170 -0.106 0.000 0.248 470 I C 2.092 178.237 176.117 0.048 0.000 1.117 470 I CA 1.381 62.694 61.300 0.021 0.000 1.404 470 I CB -0.200 37.784 38.000 -0.027 0.000 1.071 470 I HN 0.166 nan 8.210 nan 0.000 0.419 471 K N -0.029 120.424 120.400 0.088 0.000 2.097 471 K HA -0.204 4.053 4.320 -0.106 0.000 0.205 471 K C 2.148 178.919 176.600 0.286 0.000 1.050 471 K CA 1.386 57.768 56.287 0.158 0.000 0.938 471 K CB -0.303 32.361 32.500 0.274 0.000 0.718 471 K HN 0.226 nan 8.250 nan 0.000 0.442 472 Y N 2.419 122.812 120.300 0.155 0.000 2.097 472 Y HA -0.265 4.223 4.550 -0.104 0.000 0.282 472 Y C 2.003 177.944 175.900 0.068 0.000 1.152 472 Y CA 1.604 59.783 58.100 0.131 0.000 1.136 472 Y CB 0.066 38.540 38.460 0.023 0.000 0.975 472 Y HN 0.023 nan 8.280 nan 0.000 0.498 473 E N -0.572 119.709 120.200 0.134 0.000 2.171 473 E HA -0.284 4.002 4.350 -0.106 0.000 0.197 473 E C 1.957 178.484 176.600 -0.122 0.000 0.997 473 E CA 1.671 58.070 56.400 -0.001 0.000 0.810 473 E CB -0.865 28.868 29.700 0.055 0.000 0.738 473 E HN 0.703 nan 8.360 nan 0.000 0.467 474 Y N 0.327 120.478 120.300 -0.249 0.000 2.153 474 Y HA -0.192 4.294 4.550 -0.107 0.000 0.289 474 Y C 2.071 177.685 175.900 -0.476 0.000 1.127 474 Y CA 1.434 59.298 58.100 -0.394 0.000 1.131 474 Y CB -0.505 37.642 38.460 -0.522 0.000 0.995 474 Y HN -0.124 nan 8.280 nan 0.000 0.505 475 F N 0.122 119.883 119.950 -0.316 0.000 2.186 475 F HA -0.058 4.404 4.527 -0.108 0.000 0.299 475 F C 2.551 178.041 175.800 -0.518 0.000 1.090 475 F CA 1.478 59.211 58.000 -0.445 0.000 1.307 475 F CB -0.757 38.152 39.000 -0.152 0.000 1.019 475 F HN -0.046 nan 8.300 nan 0.000 0.489 476 R N 1.052 121.306 120.500 -0.409 0.000 2.103 476 R HA -0.210 4.066 4.340 -0.106 0.000 0.242 476 R C 2.107 178.201 176.300 -0.342 0.000 1.142 476 R CA 1.984 57.814 56.100 -0.449 0.000 0.960 476 R CB -0.754 29.138 30.300 -0.681 0.000 0.858 476 R HN 0.460 nan 8.270 nan 0.000 0.439 477 E N -0.162 119.808 120.200 -0.384 0.000 2.031 477 E HA -0.207 4.079 4.350 -0.106 0.000 0.193 477 E C 1.401 177.731 176.600 -0.450 0.000 0.994 477 E CA 1.194 57.381 56.400 -0.355 0.000 0.800 477 E CB 0.035 29.531 29.700 -0.340 0.000 0.752 477 E HN 0.096 nan 8.360 nan 0.000 0.447 478 K N 0.483 120.438 120.400 -0.743 0.000 2.044 478 K HA -0.155 4.101 4.320 -0.106 0.000 0.210 478 K C 2.316 178.492 176.600 -0.707 0.000 1.049 478 K CA 1.546 57.196 56.287 -1.063 0.000 0.927 478 K CB -1.089 30.212 32.500 -1.999 0.000 0.713 478 K HN 0.373 nan 8.250 nan 0.000 0.443 479 V N -1.610 118.046 119.914 -0.430 0.000 3.078 479 V HA 0.029 4.085 4.120 -0.106 0.000 0.265 479 V C 1.917 178.014 176.094 0.005 0.000 1.122 479 V CA 1.913 64.217 62.300 0.006 0.000 1.141 479 V CB -1.077 30.797 31.823 0.086 0.000 0.735 479 V HN 0.205 nan 8.190 nan 0.000 0.498 480 G N -0.157 108.587 108.800 -0.094 0.000 2.813 480 G HA2 0.055 3.951 3.960 -0.106 0.000 0.209 480 G HA3 0.055 3.951 3.960 -0.106 0.000 0.209 480 G C 0.509 175.395 174.900 -0.024 0.000 1.150 480 G CA -0.199 44.869 45.100 -0.054 0.000 0.785 480 G HN 0.647 nan 8.290 nan 0.000 0.535 481 E N 0.106 120.295 120.200 -0.020 0.000 2.338 481 E HA 0.243 4.530 4.350 -0.106 0.000 0.272 481 E C 0.806 177.455 176.600 0.081 0.000 1.029 481 E CA -0.591 55.822 56.400 0.020 0.000 0.872 481 E CB 2.274 31.986 29.700 0.021 0.000 1.015 481 E HN -0.064 nan 8.360 nan 0.000 0.417 482 V N 2.806 122.757 119.914 0.061 0.000 2.379 482 V HA -0.183 3.873 4.120 -0.106 0.000 0.245 482 V C 0.629 176.776 176.094 0.089 0.000 1.044 482 V CA 1.550 63.892 62.300 0.070 0.000 1.036 482 V CB -0.470 31.378 31.823 0.042 0.000 0.664 482 V HN 0.711 nan 8.190 nan 0.000 0.453 483 E N 1.488 121.738 120.200 0.083 0.000 2.518 483 E HA 0.412 4.698 4.350 -0.106 0.000 0.240 483 E C -2.829 173.842 176.600 0.117 0.000 0.996 483 E CA -1.752 54.698 56.400 0.084 0.000 0.768 483 E CB 1.040 30.763 29.700 0.039 0.000 1.329 483 E HN 0.298 nan 8.360 nan 0.000 0.408 484 P HA 0.085 nan 4.420 nan 0.000 0.281 484 P C -0.302 177.106 177.300 0.180 0.000 1.249 484 P CA -0.516 62.762 63.100 0.296 0.000 0.810 484 P CB 1.141 33.167 31.700 0.544 0.000 1.008 485 E N 1.005 121.318 120.200 0.189 0.000 2.529 485 E HA 0.129 4.415 4.350 -0.106 0.000 0.259 485 E C -0.846 175.764 176.600 0.017 0.000 0.966 485 E CA -0.190 56.267 56.400 0.094 0.000 0.937 485 E CB 0.380 30.153 29.700 0.121 0.000 0.923 485 E HN 0.123 nan 8.360 nan 0.000 0.468 486 V N 4.378 124.261 119.914 -0.052 0.000 2.732 486 V HA 0.288 4.345 4.120 -0.106 0.000 0.310 486 V C -0.226 175.773 176.094 -0.159 0.000 1.053 486 V CA -0.597 61.625 62.300 -0.130 0.000 0.957 486 V CB 1.659 33.370 31.823 -0.188 0.000 1.018 486 V HN 0.776 nan 8.190 nan 0.000 0.452 487 Q N 2.198 121.837 119.800 -0.268 0.000 2.323 487 Q HA 0.375 4.652 4.340 -0.106 0.000 0.271 487 Q C -0.724 175.046 176.000 -0.383 0.000 1.048 487 Q CA -0.553 55.072 55.803 -0.296 0.000 0.792 487 Q CB 2.041 30.593 28.738 -0.310 0.000 1.280 487 Q HN 0.836 nan 8.270 nan 0.000 0.441 488 E N 5.138 125.204 120.200 -0.223 0.000 2.290 488 E HA 0.113 4.399 4.350 -0.106 0.000 0.277 488 E C -0.146 176.362 176.600 -0.153 0.000 1.035 488 E CA -0.122 56.176 56.400 -0.169 0.000 0.873 488 E CB 0.675 30.318 29.700 -0.095 0.000 1.029 488 E HN 0.635 nan 8.360 nan 0.000 0.419 489 M N 3.685 123.218 119.600 -0.111 0.000 2.184 489 M HA -0.043 4.374 4.480 -0.106 0.000 0.296 489 M C 1.166 177.473 176.300 0.012 0.000 1.165 489 M CA 0.040 55.344 55.300 0.006 0.000 1.175 489 M CB 0.253 32.908 32.600 0.092 0.000 1.392 489 M HN 0.605 nan 8.290 nan 0.000 0.457 490 I N 0.453 121.047 120.570 0.040 0.000 3.039 490 I HA 0.059 4.165 4.170 -0.106 0.000 0.270 490 I C 0.523 176.652 176.117 0.019 0.000 1.150 490 I CA 0.893 62.207 61.300 0.023 0.000 1.448 490 I CB 0.546 38.562 38.000 0.027 0.000 1.197 490 I HN 0.318 nan 8.210 nan 0.000 0.450 491 V N 4.378 124.310 119.914 0.031 0.000 2.259 491 V HA 0.268 4.324 4.120 -0.106 0.000 0.267 491 V C -2.162 173.945 176.094 0.023 0.000 1.051 491 V CA -1.474 60.836 62.300 0.016 0.000 0.830 491 V CB 0.416 32.246 31.823 0.012 0.000 1.080 491 V HN 0.092 nan 8.190 nan 0.000 0.467 492 P HA 0.220 nan 4.420 nan 0.000 0.269 492 P C -0.522 176.768 177.300 -0.016 0.000 1.217 492 P CA 0.063 63.175 63.100 0.020 0.000 0.783 492 P CB 0.653 32.356 31.700 0.005 0.000 0.898 493 L N 0.439 121.654 121.223 -0.014 0.000 2.322 493 L HA 0.743 5.019 4.340 -0.106 0.000 0.269 493 L C 0.516 177.239 176.870 -0.245 0.000 1.012 493 L CA -0.697 54.044 54.840 -0.164 0.000 0.815 493 L CB 1.939 43.908 42.059 -0.150 0.000 1.295 493 L HN 0.378 nan 8.230 nan 0.000 0.438 494 T N -1.850 112.394 114.554 -0.517 0.000 2.893 494 T HA 0.771 5.057 4.350 -0.106 0.000 0.293 494 T C -0.909 173.245 174.700 -0.910 0.000 1.027 494 T CA -0.564 61.254 62.100 -0.470 0.000 0.988 494 T CB 1.465 70.186 68.868 -0.246 0.000 1.043 494 T HN 0.254 nan 8.240 nan 0.000 0.461 495 F N 0.427 120.130 119.950 -0.412 0.000 2.613 495 F HA 0.657 5.120 4.527 -0.107 0.000 0.314 495 F C 0.269 175.472 175.800 -0.995 0.000 1.075 495 F CA -1.004 56.666 58.000 -0.551 0.000 0.945 495 F CB 2.215 41.072 39.000 -0.239 0.000 1.310 495 F HN 0.654 nan 8.300 nan 0.000 0.467 496 H N 0.560 119.400 119.070 -0.383 0.000 2.865 496 H HA 0.456 4.948 4.556 -0.106 0.000 0.362 496 H C -1.773 173.233 175.328 -0.537 0.000 1.114 496 H CA -0.857 55.005 56.048 -0.311 0.000 1.208 496 H CB 2.237 31.933 29.762 -0.111 0.000 1.727 496 H HN 0.563 nan 8.280 nan 0.000 0.534 497 Y N -0.092 120.367 120.300 0.265 0.000 2.581 497 Y HA 0.247 4.733 4.550 -0.107 0.000 0.345 497 Y C 0.673 176.657 175.900 0.139 0.000 1.036 497 Y CA -0.982 57.228 58.100 0.183 0.000 1.042 497 Y CB 1.605 40.172 38.460 0.177 0.000 1.289 497 Y HN 0.636 nan 8.280 nan 0.000 0.471 498 S N -0.905 114.957 115.700 0.270 0.000 2.580 498 S HA 0.013 4.419 4.470 -0.106 0.000 0.266 498 S C 0.942 175.641 174.600 0.164 0.000 1.354 498 S CA 0.096 58.397 58.200 0.169 0.000 1.008 498 S CB 0.847 64.121 63.200 0.125 0.000 0.898 498 S HN 0.762 nan 8.310 nan 0.000 0.555 499 T N 2.288 116.910 114.554 0.115 0.000 2.737 499 T HA -0.141 4.145 4.350 -0.106 0.000 0.269 499 T C 1.620 176.373 174.700 0.088 0.000 1.040 499 T CA 1.970 64.128 62.100 0.096 0.000 1.142 499 T CB -0.629 68.279 68.868 0.067 0.000 0.861 499 T HN 0.641 nan 8.240 nan 0.000 0.456 500 N N 0.944 119.691 118.700 0.078 0.000 2.135 500 N HA -0.028 4.649 4.740 -0.106 0.000 0.186 500 N C 1.929 177.469 175.510 0.050 0.000 1.027 500 N CA 0.980 54.065 53.050 0.058 0.000 0.849 500 N CB -0.357 38.158 38.487 0.048 0.000 1.002 500 N HN 0.532 nan 8.380 nan 0.000 0.425 501 E N 0.795 121.034 120.200 0.065 0.000 2.118 501 E HA -0.131 4.155 4.350 -0.106 0.000 0.195 501 E C 1.844 178.410 176.600 -0.056 0.000 0.992 501 E CA 1.219 57.622 56.400 0.004 0.000 0.804 501 E CB -0.099 29.650 29.700 0.083 0.000 0.741 501 E HN 0.365 nan 8.360 nan 0.000 0.458 502 A N 0.911 123.774 122.820 0.072 0.000 1.930 502 A HA -0.148 4.108 4.320 -0.106 0.000 0.217 502 A C 2.149 179.781 177.584 0.080 0.000 1.175 502 A CA 0.915 53.027 52.037 0.125 0.000 0.627 502 A CB -0.537 18.606 19.000 0.239 0.000 0.815 502 A HN 0.128 nan 8.150 nan 0.000 0.443 503 L N -0.485 120.776 121.223 0.063 0.000 1.989 503 L HA -0.228 4.048 4.340 -0.106 0.000 0.211 503 L C 2.483 179.380 176.870 0.045 0.000 1.071 503 L CA 1.669 56.540 54.840 0.052 0.000 0.749 503 L CB -0.609 41.477 42.059 0.044 0.000 0.890 503 L HN 0.383 nan 8.230 nan 0.000 0.431 504 I N -0.348 120.237 120.570 0.026 0.000 2.264 504 I HA -0.319 3.788 4.170 -0.106 0.000 0.248 504 I C 2.402 178.559 176.117 0.067 0.000 1.111 504 I CA 1.466 62.799 61.300 0.055 0.000 1.382 504 I CB -0.265 37.715 38.000 -0.034 0.000 1.060 504 I HN 0.222 nan 8.210 nan 0.000 0.418 505 I N 0.242 120.769 120.570 -0.072 0.000 2.252 505 I HA -0.202 3.905 4.170 -0.106 0.000 0.245 505 I C 2.522 178.613 176.117 -0.044 0.000 1.102 505 I CA 1.068 62.275 61.300 -0.155 0.000 1.385 505 I CB -0.346 37.423 38.000 -0.385 0.000 1.064 505 I HN 0.193 nan 8.210 nan 0.000 0.414 506 E N 0.542 120.757 120.200 0.025 0.000 2.150 506 E HA -0.233 4.053 4.350 -0.106 0.000 0.193 506 E C 2.055 178.668 176.600 0.023 0.000 0.985 506 E CA 0.917 57.349 56.400 0.053 0.000 0.814 506 E CB -0.206 29.543 29.700 0.083 0.000 0.752 506 E HN 0.532 nan 8.360 nan 0.000 0.466 507 Q N -0.155 119.658 119.800 0.023 0.000 2.124 507 Q HA -0.130 4.146 4.340 -0.106 0.000 0.202 507 Q C 0.798 176.680 176.000 -0.197 0.000 0.977 507 Q CA 0.979 56.737 55.803 -0.074 0.000 0.850 507 Q CB 0.084 28.790 28.738 -0.054 0.000 0.901 507 Q HN 0.475 nan 8.270 nan 0.000 0.429 508 H N -0.602 118.437 119.070 -0.053 0.000 2.503 508 H HA 0.136 4.628 4.556 -0.106 0.000 0.296 508 H C 0.989 176.282 175.328 -0.059 0.000 1.097 508 H CA -0.302 55.711 56.048 -0.057 0.000 1.055 508 H CB 0.726 30.441 29.762 -0.079 0.000 1.580 508 H HN 0.031 nan 8.280 nan 0.000 0.546 509 K N 0.878 121.293 120.400 0.025 0.000 2.020 509 K HA -0.146 4.110 4.320 -0.106 0.000 0.212 509 K C 1.970 178.590 176.600 0.034 0.000 1.050 509 K CA 1.159 57.459 56.287 0.021 0.000 0.929 509 K CB 0.090 32.607 32.500 0.029 0.000 0.714 509 K HN 0.389 nan 8.250 nan 0.000 0.443 510 Q N 0.767 120.582 119.800 0.025 0.000 2.084 510 Q HA -0.143 4.133 4.340 -0.106 0.000 0.202 510 Q C 2.073 178.099 176.000 0.043 0.000 0.978 510 Q CA 1.380 57.204 55.803 0.035 0.000 0.844 510 Q CB -0.307 28.442 28.738 0.017 0.000 0.898 510 Q HN 0.335 nan 8.270 nan 0.000 0.426 511 E N 0.723 120.949 120.200 0.043 0.000 2.077 511 E HA -0.103 4.183 4.350 -0.106 0.000 0.193 511 E C 2.168 178.789 176.600 0.035 0.000 0.989 511 E CA 0.723 57.157 56.400 0.057 0.000 0.800 511 E CB -0.318 29.450 29.700 0.112 0.000 0.746 511 E HN 0.234 nan 8.360 nan 0.000 0.452 512 L N 0.636 121.869 121.223 0.016 0.000 2.027 512 L HA -0.181 4.095 4.340 -0.106 0.000 0.206 512 L C 2.241 179.080 176.870 -0.053 0.000 1.074 512 L CA 1.376 56.191 54.840 -0.041 0.000 0.745 512 L CB -0.387 41.621 42.059 -0.085 0.000 0.898 512 L HN 0.154 nan 8.230 nan 0.000 0.433 513 E N -0.179 120.028 120.200 0.013 0.000 2.153 513 E HA -0.212 4.074 4.350 -0.106 0.000 0.194 513 E C 2.233 178.892 176.600 0.099 0.000 0.988 513 E CA 1.500 57.955 56.400 0.092 0.000 0.811 513 E CB -0.142 29.691 29.700 0.220 0.000 0.746 513 E HN 0.516 nan 8.360 nan 0.000 0.466 514 S N 0.670 116.419 115.700 0.083 0.000 2.474 514 S HA -0.081 4.325 4.470 -0.106 0.000 0.235 514 S C 1.956 176.619 174.600 0.106 0.000 0.997 514 S CA 0.954 59.214 58.200 0.100 0.000 0.949 514 S CB -0.137 63.108 63.200 0.075 0.000 0.766 514 S HN 0.215 nan 8.310 nan 0.000 0.517 515 V N -2.981 116.970 119.914 0.062 0.000 3.542 515 V HA 0.725 4.781 4.120 -0.106 0.000 0.296 515 V C 1.372 177.536 176.094 0.116 0.000 1.364 515 V CA 0.092 62.460 62.300 0.113 0.000 1.118 515 V CB -0.753 31.109 31.823 0.066 0.000 0.972 515 V HN 0.721 nan 8.190 nan 0.000 0.430 516 G N 0.086 108.791 108.800 -0.158 0.000 2.176 516 G HA2 -0.195 3.701 3.960 -0.106 0.000 0.232 516 G HA3 -0.195 3.701 3.960 -0.106 0.000 0.232 516 G C 0.021 174.250 174.900 -1.119 0.000 0.986 516 G CA -0.079 44.621 45.100 -0.667 0.000 0.643 516 G HN 0.798 nan 8.290 nan 0.000 0.522 517 V N 2.086 121.612 119.914 -0.647 0.000 2.339 517 V HA 0.524 4.581 4.120 -0.106 0.000 0.261 517 V C -0.163 175.671 176.094 -0.433 0.000 1.058 517 V CA -0.336 61.687 62.300 -0.462 0.000 0.897 517 V CB 0.013 31.711 31.823 -0.210 0.000 1.052 517 V HN 0.235 nan 8.190 nan 0.000 0.480 518 F N 5.649 125.592 119.950 -0.012 0.000 2.309 518 F HA 0.499 4.963 4.527 -0.106 0.000 0.366 518 F C 0.185 176.006 175.800 0.035 0.000 1.104 518 F CA -0.890 57.109 58.000 -0.002 0.000 1.179 518 F CB 0.252 39.240 39.000 -0.021 0.000 1.437 518 F HN 0.216 nan 8.300 nan 0.000 0.528 519 L N 3.362 124.678 121.223 0.155 0.000 2.292 519 L HA 0.439 4.715 4.340 -0.106 0.000 0.284 519 L C -0.082 176.951 176.870 0.272 0.000 1.065 519 L CA -0.375 54.557 54.840 0.153 0.000 0.806 519 L CB 1.229 43.217 42.059 -0.119 0.000 1.175 519 L HN 0.486 nan 8.230 nan 0.000 0.431 520 E N 1.821 122.238 120.200 0.361 0.000 2.191 520 E HA 0.248 4.534 4.350 -0.106 0.000 0.263 520 E C -0.850 175.981 176.600 0.385 0.000 0.881 520 E CA -0.533 56.061 56.400 0.324 0.000 0.757 520 E CB 1.853 31.683 29.700 0.217 0.000 1.147 520 E HN 0.582 nan 8.360 nan 0.000 0.414 521 S N 2.610 118.468 115.700 0.263 0.000 2.499 521 S HA 0.240 4.646 4.470 -0.106 0.000 0.275 521 S C -0.037 174.567 174.600 0.007 0.000 1.257 521 S CA -0.665 57.438 58.200 -0.162 0.000 1.050 521 S CB 0.660 63.623 63.200 -0.395 0.000 0.937 521 S HN 0.566 nan 8.310 nan 0.000 0.490 522 F N 3.663 123.543 119.950 -0.116 0.000 2.403 522 F HA 0.494 4.957 4.527 -0.106 0.000 0.263 522 F C 1.557 177.320 175.800 -0.061 0.000 1.020 522 F CA 0.934 58.904 58.000 -0.050 0.000 1.091 522 F CB -0.679 38.313 39.000 -0.013 0.000 1.141 522 F HN 0.777 nan 8.300 nan 0.000 0.633 523 G N -0.450 108.409 108.800 0.098 0.000 2.666 523 G HA2 0.242 4.138 3.960 -0.106 0.000 0.207 523 G HA3 0.242 4.138 3.960 -0.106 0.000 0.207 523 G C -0.781 174.087 174.900 -0.054 0.000 1.481 523 G CA 0.045 45.135 45.100 -0.017 0.000 1.071 523 G HN 0.362 nan 8.290 nan 0.000 0.572 524 S N -0.011 115.688 115.700 -0.002 0.000 2.474 524 S HA 0.191 4.598 4.470 -0.106 0.000 0.276 524 S C 0.669 175.291 174.600 0.038 0.000 1.227 524 S CA -0.003 58.199 58.200 0.002 0.000 1.050 524 S CB -0.174 63.037 63.200 0.019 0.000 0.939 524 S HN 0.489 nan 8.310 nan 0.000 0.490 525 N N 1.557 120.270 118.700 0.021 0.000 2.678 525 N HA -0.176 4.500 4.740 -0.106 0.000 0.250 525 N C -0.348 175.259 175.510 0.162 0.000 1.136 525 N CA 1.544 54.673 53.050 0.133 0.000 0.757 525 N CB -1.997 36.609 38.487 0.198 0.000 1.135 525 N HN 0.800 nan 8.380 nan 0.000 0.565 526 S N -1.110 114.573 115.700 -0.028 0.000 2.503 526 S HA 0.771 5.177 4.470 -0.106 0.000 0.301 526 S C -0.756 173.704 174.600 -0.234 0.000 1.087 526 S CA -0.682 57.527 58.200 0.016 0.000 1.042 526 S CB 2.090 65.424 63.200 0.223 0.000 1.043 526 S HN 0.160 nan 8.310 nan 0.000 0.489 527 Y N 0.969 121.345 120.300 0.126 0.000 2.512 527 Y HA 0.616 5.103 4.550 -0.106 0.000 0.348 527 Y C 0.031 176.025 175.900 0.158 0.000 0.990 527 Y CA -1.268 56.950 58.100 0.196 0.000 1.033 527 Y CB 1.780 40.406 38.460 0.277 0.000 1.259 527 Y HN 0.901 nan 8.280 nan 0.000 0.461 528 I N -0.459 120.299 120.570 0.314 0.000 2.562 528 I HA 0.845 4.952 4.170 -0.106 0.000 0.301 528 I C -1.414 174.864 176.117 0.268 0.000 1.003 528 I CA -1.119 60.307 61.300 0.210 0.000 1.127 528 I CB 1.834 39.899 38.000 0.107 0.000 1.304 528 I HN 0.264 nan 8.210 nan 0.000 0.446 529 V N 5.766 125.826 119.914 0.244 0.000 2.357 529 V HA 0.403 4.459 4.120 -0.106 0.000 0.284 529 V C 0.733 176.927 176.094 0.166 0.000 1.018 529 V CA -0.384 62.062 62.300 0.243 0.000 0.841 529 V CB 1.133 33.144 31.823 0.314 0.000 0.991 529 V HN 0.853 nan 8.190 nan 0.000 0.437 530 R N 2.451 123.035 120.500 0.141 0.000 2.308 530 R HA 0.335 4.611 4.340 -0.106 0.000 0.202 530 R C 0.336 176.660 176.300 0.041 0.000 0.898 530 R CA 0.686 56.831 56.100 0.075 0.000 1.046 530 R CB 0.422 30.751 30.300 0.049 0.000 1.026 530 R HN 0.936 nan 8.270 nan 0.000 0.512 531 C N -2.252 117.098 119.300 0.084 0.000 3.259 531 C HA 0.667 5.063 4.460 -0.106 0.000 0.344 531 C C -1.541 173.524 174.990 0.125 0.000 1.401 531 C CA -1.220 57.782 59.018 -0.026 0.000 1.219 531 C CB 1.113 28.795 27.740 -0.096 0.000 1.521 531 C HN 0.595 nan 8.230 nan 0.000 0.455 532 H N -3.344 115.736 119.070 0.017 0.000 2.967 532 H HA 0.814 5.306 4.556 -0.106 0.000 0.318 532 H C -3.572 171.523 175.328 -0.388 0.000 1.375 532 H CA -1.610 54.290 56.048 -0.246 0.000 1.132 532 H CB -0.027 29.404 29.762 -0.551 0.000 1.848 532 H HN 0.487 nan 8.280 nan 0.000 0.524 533 P HA 0.096 nan 4.420 nan 0.000 0.266 533 P C 0.532 177.526 177.300 -0.511 0.000 1.195 533 P CA 0.785 63.424 63.100 -0.769 0.000 0.768 533 P CB 0.700 31.363 31.700 -1.728 0.000 0.838 534 A N 4.464 127.118 122.820 -0.276 0.000 2.024 534 A HA -0.145 4.111 4.320 -0.106 0.000 0.220 534 A C 1.469 179.138 177.584 0.143 0.000 1.164 534 A CA 1.174 53.207 52.037 -0.008 0.000 0.643 534 A CB -1.213 17.831 19.000 0.073 0.000 0.806 534 A HN 0.812 nan 8.150 nan 0.000 0.451 535 W N -2.810 118.661 121.300 0.284 0.000 3.256 535 W HA 0.319 4.916 4.660 -0.106 0.000 0.269 535 W C -0.579 176.280 176.519 0.567 0.000 1.310 535 W CA -1.017 56.559 57.345 0.386 0.000 1.673 535 W CB -0.796 28.873 29.460 0.348 0.000 1.115 535 W HN 0.066 nan 8.180 nan 0.000 0.686 536 F N 3.607 123.565 119.950 0.014 0.000 2.629 536 F HA 0.111 4.575 4.527 -0.105 0.000 0.369 536 F C -1.609 174.264 175.800 0.121 0.000 1.125 536 F CA -2.512 55.482 58.000 -0.011 0.000 1.330 536 F CB -0.524 38.268 39.000 -0.346 0.000 1.071 536 F HN -0.340 nan 8.300 nan 0.000 0.595 537 P HA 0.006 nan 4.420 nan 0.000 0.264 537 P C -0.519 176.832 177.300 0.084 0.000 1.229 537 P CA -0.152 63.032 63.100 0.140 0.000 0.780 537 P CB 0.228 31.918 31.700 -0.017 0.000 0.808 538 K N 3.060 123.535 120.400 0.125 0.000 2.489 538 K HA 0.196 4.452 4.320 -0.106 0.000 0.278 538 K C 1.334 177.967 176.600 0.055 0.000 1.000 538 K CA 1.062 57.405 56.287 0.094 0.000 1.012 538 K CB -0.510 32.054 32.500 0.107 0.000 0.903 538 K HN 0.699 nan 8.250 nan 0.000 0.485 539 G N 3.048 111.872 108.800 0.041 0.000 2.225 539 G HA2 -0.275 3.621 3.960 -0.106 0.000 0.254 539 G HA3 -0.275 3.621 3.960 -0.106 0.000 0.254 539 G C 0.181 175.087 174.900 0.009 0.000 0.988 539 G CA 0.550 45.667 45.100 0.029 0.000 0.625 539 G HN 0.774 nan 8.290 nan 0.000 0.527 540 E N 0.118 120.311 120.200 -0.012 0.000 2.693 540 E HA 0.326 4.612 4.350 -0.106 0.000 0.214 540 E C 1.129 177.686 176.600 -0.071 0.000 0.990 540 E CA 0.218 56.596 56.400 -0.037 0.000 1.047 540 E CB 0.294 29.965 29.700 -0.048 0.000 1.039 540 E HN 0.381 nan 8.360 nan 0.000 0.475 541 E N 2.206 122.365 120.200 -0.067 0.000 2.070 541 E HA -0.211 4.075 4.350 -0.106 0.000 0.197 541 E C 2.127 178.731 176.600 0.006 0.000 1.004 541 E CA 1.920 58.279 56.400 -0.068 0.000 0.805 541 E CB -0.314 29.271 29.700 -0.192 0.000 0.744 541 E HN 0.387 nan 8.360 nan 0.000 0.451 542 A N 0.971 123.812 122.820 0.035 0.000 1.883 542 A HA -0.308 3.948 4.320 -0.106 0.000 0.217 542 A C 2.211 179.854 177.584 0.097 0.000 1.186 542 A CA 1.970 54.062 52.037 0.093 0.000 0.624 542 A CB -0.605 18.431 19.000 0.059 0.000 0.822 542 A HN 0.334 nan 8.150 nan 0.000 0.444 543 E N -0.906 119.314 120.200 0.034 0.000 2.216 543 E HA -0.111 4.175 4.350 -0.106 0.000 0.192 543 E C 1.846 178.430 176.600 -0.027 0.000 0.988 543 E CA 0.870 57.281 56.400 0.018 0.000 0.834 543 E CB -0.108 29.590 29.700 -0.002 0.000 0.772 543 E HN 0.458 nan 8.360 nan 0.000 0.479 544 L N 1.025 122.199 121.223 -0.081 0.000 2.023 544 L HA -0.083 4.193 4.340 -0.106 0.000 0.205 544 L C 2.074 178.860 176.870 -0.139 0.000 1.073 544 L CA 1.520 56.254 54.840 -0.175 0.000 0.745 544 L CB -0.474 41.373 42.059 -0.352 0.000 0.900 544 L HN 0.180 nan 8.230 nan 0.000 0.435 545 I N -0.211 120.322 120.570 -0.062 0.000 2.151 545 I HA -0.349 3.758 4.170 -0.106 0.000 0.243 545 I C 2.603 178.651 176.117 -0.115 0.000 1.080 545 I CA 1.997 63.276 61.300 -0.036 0.000 1.339 545 I CB -0.444 37.602 38.000 0.077 0.000 1.039 545 I HN 0.472 nan 8.210 nan 0.000 0.409 546 E N 0.598 120.779 120.200 -0.031 0.000 2.106 546 E HA -0.266 4.020 4.350 -0.106 0.000 0.192 546 E C 2.102 178.668 176.600 -0.056 0.000 0.984 546 E CA 1.076 57.450 56.400 -0.045 0.000 0.806 546 E CB 0.061 29.869 29.700 0.180 0.000 0.750 546 E HN 0.464 nan 8.360 nan 0.000 0.458 547 E N 0.421 120.591 120.200 -0.049 0.000 2.077 547 E HA -0.182 4.104 4.350 -0.106 0.000 0.193 547 E C 2.155 178.704 176.600 -0.086 0.000 0.989 547 E CA 1.015 57.380 56.400 -0.058 0.000 0.800 547 E CB -0.029 29.634 29.700 -0.061 0.000 0.746 547 E HN 0.287 nan 8.360 nan 0.000 0.452 548 I N 0.842 121.344 120.570 -0.114 0.000 2.179 548 I HA -0.296 3.811 4.170 -0.106 0.000 0.242 548 I C 2.425 178.454 176.117 -0.147 0.000 1.088 548 I CA 1.042 62.268 61.300 -0.123 0.000 1.357 548 I CB -0.246 37.677 38.000 -0.128 0.000 1.051 548 I HN 0.219 nan 8.210 nan 0.000 0.409 549 I N 0.280 120.739 120.570 -0.186 0.000 2.264 549 I HA -0.326 3.781 4.170 -0.106 0.000 0.248 549 I C 2.603 178.606 176.117 -0.191 0.000 1.111 549 I CA 1.286 62.442 61.300 -0.239 0.000 1.382 549 I CB -0.266 37.535 38.000 -0.331 0.000 1.060 549 I HN 0.306 nan 8.210 nan 0.000 0.418 550 Q N 0.652 120.378 119.800 -0.122 0.000 2.167 550 Q HA -0.251 4.025 4.340 -0.106 0.000 0.202 550 Q C 2.009 177.955 176.000 -0.091 0.000 0.970 550 Q CA 1.509 57.265 55.803 -0.078 0.000 0.855 550 Q CB -0.142 28.577 28.738 -0.032 0.000 0.911 550 Q HN 0.384 nan 8.270 nan 0.000 0.438 551 Q N -0.735 119.007 119.800 -0.098 0.000 2.061 551 Q HA -0.107 4.169 4.340 -0.106 0.000 0.204 551 Q C 1.818 177.738 176.000 -0.133 0.000 0.984 551 Q CA 1.977 57.724 55.803 -0.093 0.000 0.846 551 Q CB -0.420 28.270 28.738 -0.081 0.000 0.902 551 Q HN 0.307 nan 8.270 nan 0.000 0.421 552 V N 0.476 120.276 119.914 -0.190 0.000 2.343 552 V HA -0.243 3.813 4.120 -0.106 0.000 0.247 552 V C 2.291 178.212 176.094 -0.288 0.000 1.051 552 V CA 1.691 63.809 62.300 -0.303 0.000 1.036 552 V CB -0.565 31.025 31.823 -0.389 0.000 0.654 552 V HN 0.409 nan 8.190 nan 0.000 0.451 553 L N -0.205 120.889 121.223 -0.215 0.000 2.191 553 L HA -0.165 4.111 4.340 -0.106 0.000 0.212 553 L C 2.188 178.998 176.870 -0.101 0.000 1.103 553 L CA 1.342 56.089 54.840 -0.156 0.000 0.769 553 L CB -0.637 41.351 42.059 -0.118 0.000 0.908 553 L HN 0.383 nan 8.230 nan 0.000 0.438 554 D N -0.975 119.371 120.400 -0.090 0.000 2.162 554 D HA -0.087 4.490 4.640 -0.106 0.000 0.205 554 D C 2.372 178.639 176.300 -0.055 0.000 0.964 554 D CA 0.915 54.881 54.000 -0.057 0.000 0.847 554 D CB 0.042 40.816 40.800 -0.043 0.000 0.988 554 D HN 0.004 nan 8.370 nan 0.000 0.480 555 S N -0.306 115.347 115.700 -0.077 0.000 2.453 555 S HA -0.079 4.328 4.470 -0.106 0.000 0.231 555 S C 1.060 175.629 174.600 -0.051 0.000 1.005 555 S CA 0.813 58.978 58.200 -0.059 0.000 0.949 555 S CB 0.202 63.362 63.200 -0.066 0.000 0.774 555 S HN 0.197 nan 8.310 nan 0.000 0.510 556 K N -0.341 120.006 120.400 -0.088 0.000 6.035 556 K HA -0.237 4.019 4.320 -0.106 0.000 0.451 556 K C 0.257 176.885 176.600 0.046 0.000 0.399 556 K CA 1.836 58.096 56.287 -0.044 0.000 1.899 556 K CB -0.803 31.695 32.500 -0.004 0.000 0.814 556 K HN 0.440 nan 8.250 nan 0.000 0.694 557 N N 0.449 119.193 118.700 0.074 0.000 2.540 557 N HA 0.483 5.159 4.740 -0.106 0.000 0.275 557 N C -1.823 173.782 175.510 0.159 0.000 1.053 557 N CA -0.324 52.847 53.050 0.201 0.000 0.876 557 N CB 1.076 39.630 38.487 0.111 0.000 1.284 557 N HN 0.223 nan 8.380 nan 0.000 0.518 558 I N 2.601 123.345 120.570 0.290 0.000 2.686 558 I HA 0.319 4.425 4.170 -0.106 0.000 0.295 558 I C -1.070 175.144 176.117 0.161 0.000 1.114 558 I CA -0.767 60.613 61.300 0.133 0.000 1.038 558 I CB 1.862 39.872 38.000 0.017 0.000 1.238 558 I HN 0.558 nan 8.210 nan 0.000 0.420 559 D N 6.270 126.718 120.400 0.081 0.000 2.437 559 D HA 0.252 4.828 4.640 -0.106 0.000 0.259 559 D C 1.046 177.377 176.300 0.052 0.000 1.118 559 D CA -0.367 53.667 54.000 0.058 0.000 1.017 559 D CB 1.331 42.150 40.800 0.031 0.000 1.120 559 D HN 0.546 nan 8.370 nan 0.000 0.541 560 I N -0.451 120.142 120.570 0.039 0.000 2.202 560 I HA -0.229 3.877 4.170 -0.106 0.000 0.242 560 I C 2.547 178.681 176.117 0.029 0.000 1.091 560 I CA 1.154 62.476 61.300 0.036 0.000 1.368 560 I CB -0.327 37.691 38.000 0.031 0.000 1.058 560 I HN 0.460 nan 8.210 nan 0.000 0.410 561 K N 1.582 121.997 120.400 0.025 0.000 2.032 561 K HA -0.261 3.995 4.320 -0.106 0.000 0.209 561 K C 2.255 178.870 176.600 0.026 0.000 1.048 561 K CA 1.757 58.057 56.287 0.022 0.000 0.927 561 K CB -0.086 32.425 32.500 0.019 0.000 0.712 561 K HN 0.081 nan 8.250 nan 0.000 0.441 562 K N 0.191 120.607 120.400 0.027 0.000 2.057 562 K HA -0.145 4.111 4.320 -0.106 0.000 0.206 562 K C 2.135 178.749 176.600 0.023 0.000 1.050 562 K CA 1.143 57.445 56.287 0.026 0.000 0.935 562 K CB -0.107 32.407 32.500 0.023 0.000 0.715 562 K HN 0.130 nan 8.250 nan 0.000 0.439 563 L N 1.627 122.862 121.223 0.020 0.000 2.056 563 L HA -0.124 4.152 4.340 -0.106 0.000 0.207 563 L C 2.195 179.073 176.870 0.014 0.000 1.078 563 L CA 1.523 56.369 54.840 0.010 0.000 0.749 563 L CB -0.323 41.742 42.059 0.009 0.000 0.901 563 L HN 0.091 nan 8.230 nan 0.000 0.433 564 R N -0.495 120.019 120.500 0.022 0.000 2.091 564 R HA -0.249 4.027 4.340 -0.106 0.000 0.238 564 R C 2.169 178.479 176.300 0.018 0.000 1.136 564 R CA 1.695 57.807 56.100 0.020 0.000 0.959 564 R CB -0.397 29.911 30.300 0.013 0.000 0.856 564 R HN 0.542 nan 8.270 nan 0.000 0.437 565 E N 1.079 121.304 120.200 0.040 0.000 2.038 565 E HA -0.249 4.037 4.350 -0.106 0.000 0.195 565 E C 1.727 178.387 176.600 0.099 0.000 1.000 565 E CA 1.759 58.215 56.400 0.094 0.000 0.803 565 E CB -0.055 29.701 29.700 0.093 0.000 0.750 565 E HN 0.145 nan 8.360 nan 0.000 0.448 566 E N 0.050 120.281 120.200 0.052 0.000 2.077 566 E HA -0.121 4.166 4.350 -0.106 0.000 0.193 566 E C 1.910 178.517 176.600 0.012 0.000 0.989 566 E CA 1.539 57.958 56.400 0.033 0.000 0.800 566 E CB -0.548 29.156 29.700 0.007 0.000 0.746 566 E HN 0.444 nan 8.360 nan 0.000 0.452 567 A N 0.514 123.328 122.820 -0.009 0.000 1.902 567 A HA -0.116 4.140 4.320 -0.106 0.000 0.217 567 A C 2.341 179.885 177.584 -0.068 0.000 1.181 567 A CA 2.036 54.043 52.037 -0.051 0.000 0.623 567 A CB -0.808 18.175 19.000 -0.029 0.000 0.818 567 A HN 0.306 nan 8.150 nan 0.000 0.443 568 A N -0.286 122.522 122.820 -0.021 0.000 1.968 568 A HA 0.026 4.282 4.320 -0.106 0.000 0.217 568 A C 2.086 179.722 177.584 0.086 0.000 1.169 568 A CA 1.246 53.261 52.037 -0.036 0.000 0.638 568 A CB -0.528 18.358 19.000 -0.191 0.000 0.812 568 A HN 0.491 nan 8.150 nan 0.000 0.446 569 I N -0.677 119.994 120.570 0.168 0.000 2.179 569 I HA -0.327 3.779 4.170 -0.106 0.000 0.242 569 I C 2.685 178.837 176.117 0.059 0.000 1.088 569 I CA 1.697 63.076 61.300 0.131 0.000 1.357 569 I CB -0.371 37.661 38.000 0.053 0.000 1.051 569 I HN 0.353 nan 8.210 nan 0.000 0.409 570 M N -0.436 119.167 119.600 0.005 0.000 2.159 570 M HA -0.239 4.177 4.480 -0.106 0.000 0.263 570 M C 2.370 178.583 176.300 -0.145 0.000 1.063 570 M CA 1.914 57.187 55.300 -0.046 0.000 1.110 570 M CB -0.316 32.227 32.600 -0.096 0.000 1.374 570 M HN 0.224 nan 8.290 nan 0.000 0.411 571 M N -0.406 119.027 119.600 -0.278 0.000 2.319 571 M HA -0.115 4.301 4.480 -0.106 0.000 0.265 571 M C 2.312 178.342 176.300 -0.449 0.000 1.068 571 M CA 1.551 56.490 55.300 -0.601 0.000 1.118 571 M CB -0.362 31.580 32.600 -1.097 0.000 1.395 571 M HN 0.372 nan 8.290 nan 0.000 0.435 572 S N -0.033 115.611 115.700 -0.092 0.000 2.436 572 S HA -0.080 4.326 4.470 -0.106 0.000 0.228 572 S C 1.549 176.207 174.600 0.097 0.000 1.014 572 S CA 0.627 58.914 58.200 0.144 0.000 0.950 572 S CB -0.856 62.484 63.200 0.233 0.000 0.784 572 S HN 0.675 nan 8.310 nan 0.000 0.504 573 C N 1.279 120.624 119.300 0.075 0.000 2.404 573 C HA 0.589 4.985 4.460 -0.106 0.000 0.325 573 C C 0.513 175.539 174.990 0.060 0.000 1.363 573 C CA -1.466 57.619 59.018 0.112 0.000 1.775 573 C CB -1.406 26.460 27.740 0.210 0.000 2.254 573 C HN 0.155 nan 8.230 nan 0.000 0.568 582 H N 1.260 120.344 119.070 0.023 0.000 2.707 582 H HA 0.249 4.746 4.556 -0.098 0.000 0.359 582 H C 0.110 175.451 175.328 0.021 0.000 1.113 582 H CA -0.482 55.582 56.048 0.027 0.000 1.422 582 H CB 0.961 30.743 29.762 0.033 0.000 1.443 582 H HN 0.148 nan 8.280 nan 0.000 0.591 583 L N 3.154 124.461 121.223 0.141 0.000 2.426 583 L HA 0.187 4.463 4.340 -0.106 0.000 0.271 583 L C 0.743 177.654 176.870 0.068 0.000 1.169 583 L CA -0.190 54.695 54.840 0.075 0.000 0.836 583 L CB 0.447 42.531 42.059 0.042 0.000 1.112 583 L HN 0.535 nan 8.230 nan 0.000 0.465 584 R N 1.851 122.380 120.500 0.049 0.000 2.615 584 R HA 0.106 4.383 4.340 -0.106 0.000 0.270 584 R C 0.889 177.206 176.300 0.029 0.000 1.081 584 R CA -0.711 55.413 56.100 0.040 0.000 1.154 584 R CB 0.431 30.750 30.300 0.030 0.000 1.063 584 R HN 0.564 nan 8.270 nan 0.000 0.519 585 N N 1.820 120.537 118.700 0.027 0.000 2.205 585 N HA -0.182 4.494 4.740 -0.106 0.000 0.186 585 N C 1.009 176.529 175.510 0.017 0.000 1.015 585 N CA 1.711 54.775 53.050 0.023 0.000 0.862 585 N CB -0.130 38.372 38.487 0.024 0.000 0.986 585 N HN 0.663 nan 8.380 nan 0.000 0.429 586 D N 0.963 121.371 120.400 0.014 0.000 2.144 586 D HA -0.157 4.419 4.640 -0.106 0.000 0.200 586 D C 1.234 177.535 176.300 0.002 0.000 0.978 586 D CA 0.946 54.950 54.000 0.007 0.000 0.833 586 D CB -0.407 40.397 40.800 0.006 0.000 0.961 586 D HN 0.358 nan 8.370 nan 0.000 0.470 587 E N 0.552 120.756 120.200 0.005 0.000 2.106 587 E HA -0.049 4.237 4.350 -0.106 0.000 0.192 587 E C 2.518 179.116 176.600 -0.004 0.000 0.984 587 E CA 0.444 56.845 56.400 0.001 0.000 0.806 587 E CB 0.003 29.709 29.700 0.010 0.000 0.750 587 E HN 0.375 nan 8.360 nan 0.000 0.458 588 I N 1.289 121.860 120.570 0.002 0.000 2.286 588 I HA -0.273 3.833 4.170 -0.106 0.000 0.248 588 I C 2.333 178.441 176.117 -0.016 0.000 1.115 588 I CA 1.065 62.363 61.300 -0.003 0.000 1.392 588 I CB -0.230 37.774 38.000 0.007 0.000 1.065 588 I HN 0.029 nan 8.210 nan 0.000 0.418 589 K N 1.013 121.406 120.400 -0.012 0.000 2.031 589 K HA -0.053 4.203 4.320 -0.106 0.000 0.205 589 K C 2.326 178.902 176.600 -0.040 0.000 1.049 589 K CA 1.414 57.688 56.287 -0.022 0.000 0.939 589 K CB -0.312 32.185 32.500 -0.005 0.000 0.717 589 K HN 0.266 nan 8.250 nan 0.000 0.438 590 A N 2.072 124.872 122.820 -0.033 0.000 1.908 590 A HA -0.174 4.082 4.320 -0.106 0.000 0.218 590 A C 2.203 179.755 177.584 -0.054 0.000 1.181 590 A CA 1.287 53.299 52.037 -0.042 0.000 0.627 590 A CB -0.697 18.282 19.000 -0.035 0.000 0.818 590 A HN 0.292 nan 8.150 nan 0.000 0.445 591 L N -0.638 120.556 121.223 -0.048 0.000 2.017 591 L HA -0.140 4.137 4.340 -0.106 0.000 0.208 591 L C 2.431 179.255 176.870 -0.077 0.000 1.073 591 L CA 1.432 56.239 54.840 -0.054 0.000 0.745 591 L CB -0.229 41.807 42.059 -0.038 0.000 0.894 591 L HN 0.430 nan 8.230 nan 0.000 0.432 592 L N -0.418 120.753 121.223 -0.085 0.000 2.046 592 L HA -0.227 4.050 4.340 -0.106 0.000 0.208 592 L C 2.222 179.004 176.870 -0.146 0.000 1.077 592 L CA 1.176 55.940 54.840 -0.127 0.000 0.747 592 L CB -0.736 41.243 42.059 -0.134 0.000 0.896 592 L HN 0.303 nan 8.230 nan 0.000 0.432 593 D N -0.064 120.265 120.400 -0.119 0.000 2.097 593 D HA -0.173 4.403 4.640 -0.106 0.000 0.197 593 D C 1.830 178.068 176.300 -0.104 0.000 0.984 593 D CA 1.165 55.096 54.000 -0.115 0.000 0.826 593 D CB -0.217 40.530 40.800 -0.089 0.000 0.973 593 D HN 0.221 nan 8.370 nan 0.000 0.460 594 D N -0.065 120.282 120.400 -0.089 0.000 2.144 594 D HA -0.104 4.472 4.640 -0.106 0.000 0.199 594 D C 2.100 178.348 176.300 -0.087 0.000 0.984 594 D CA 0.254 54.207 54.000 -0.080 0.000 0.834 594 D CB -0.246 40.511 40.800 -0.071 0.000 0.955 594 D HN 0.112 nan 8.370 nan 0.000 0.465 595 L N 0.912 122.073 121.223 -0.105 0.000 2.017 595 L HA -0.072 4.205 4.340 -0.106 0.000 0.208 595 L C 2.226 179.007 176.870 -0.150 0.000 1.073 595 L CA 1.609 56.376 54.840 -0.121 0.000 0.745 595 L CB -0.355 41.618 42.059 -0.143 0.000 0.894 595 L HN -0.158 nan 8.230 nan 0.000 0.432 596 R N -0.474 119.922 120.500 -0.173 0.000 2.127 596 R HA -0.108 4.168 4.340 -0.106 0.000 0.238 596 R C 1.305 177.525 176.300 -0.133 0.000 1.134 596 R CA 1.376 57.361 56.100 -0.191 0.000 0.975 596 R CB -0.219 29.959 30.300 -0.202 0.000 0.865 596 R HN 0.633 nan 8.270 nan 0.000 0.447 597 S N -0.502 115.136 115.700 -0.103 0.000 2.526 597 S HA 0.089 4.495 4.470 -0.106 0.000 0.247 597 S C 0.184 174.752 174.600 -0.053 0.000 1.076 597 S CA -0.368 57.788 58.200 -0.072 0.000 1.105 597 S CB 0.314 63.475 63.200 -0.065 0.000 0.793 597 S HN 0.305 nan 8.310 nan 0.000 0.458 598 T N -1.813 112.709 114.554 -0.053 0.000 2.922 598 T HA 0.529 4.815 4.350 -0.106 0.000 0.281 598 T C 1.365 176.060 174.700 -0.009 0.000 1.005 598 T CA -0.034 62.053 62.100 -0.021 0.000 0.982 598 T CB 1.132 69.993 68.868 -0.013 0.000 1.158 598 T HN 0.251 nan 8.240 nan 0.000 0.566 599 S N -0.567 115.146 115.700 0.021 0.000 2.387 599 S HA 0.016 4.423 4.470 -0.106 0.000 0.226 599 S C 0.433 175.049 174.600 0.027 0.000 1.026 599 S CA 0.973 59.191 58.200 0.029 0.000 0.972 599 S CB -0.469 62.764 63.200 0.056 0.000 0.814 599 S HN 0.821 nan 8.310 nan 0.000 0.477 600 D N 1.253 121.664 120.400 0.018 0.000 2.346 600 D HA 0.452 5.028 4.640 -0.106 0.000 0.255 600 D C -2.574 173.722 176.300 -0.006 0.000 1.276 600 D CA -2.240 51.781 54.000 0.035 0.000 0.941 600 D CB 1.808 42.629 40.800 0.035 0.000 1.199 600 D HN -0.031 nan 8.370 nan 0.000 0.537 601 P HA 0.056 nan 4.420 nan 0.000 0.230 601 P C 0.836 177.953 177.300 -0.305 0.000 1.158 601 P CA 0.607 63.560 63.100 -0.244 0.000 0.769 601 P CB 0.064 31.512 31.700 -0.420 0.000 0.807 602 F N -1.405 118.537 119.950 -0.014 0.000 2.656 602 F HA 0.132 4.579 4.527 -0.133 0.000 0.291 602 F C 0.606 176.408 175.800 0.004 0.000 1.122 602 F CA 0.654 58.657 58.000 0.006 0.000 1.427 602 F CB 0.085 39.095 39.000 0.016 0.000 1.125 602 F HN -0.286 nan 8.300 nan 0.000 0.583 603 T N 0.172 114.808 114.554 0.136 0.000 2.921 603 T HA 0.321 4.607 4.350 -0.106 0.000 0.297 603 T C -0.564 174.131 174.700 -0.008 0.000 1.013 603 T CA -1.117 61.026 62.100 0.072 0.000 0.990 603 T CB 1.249 70.153 68.868 0.061 0.000 1.023 603 T HN 0.152 nan 8.240 nan 0.000 0.447 604 C N 2.650 121.945 119.300 -0.009 0.000 2.639 604 C HA 0.433 4.829 4.460 -0.106 0.000 0.360 604 C C -1.108 173.769 174.990 -0.189 0.000 1.351 604 C CA -1.380 57.597 59.018 -0.069 0.000 2.408 604 C CB 0.094 27.846 27.740 0.020 0.000 2.517 604 C HN 0.600 nan 8.230 nan 0.000 0.696 605 P HA -0.045 nan 4.420 nan 0.000 0.225 605 P C 0.564 177.601 177.300 -0.439 0.000 1.148 605 P CA 1.628 64.382 63.100 -0.577 0.000 0.779 605 P CB -0.293 30.964 31.700 -0.739 0.000 0.780 606 H N -2.413 116.610 119.070 -0.078 0.000 2.539 606 H HA 0.351 4.842 4.556 -0.109 0.000 0.267 606 H C 1.495 176.807 175.328 -0.027 0.000 0.982 606 H CA 0.564 56.590 56.048 -0.036 0.000 1.146 606 H CB -0.274 29.484 29.762 -0.006 0.000 1.382 606 H HN 0.087 nan 8.280 nan 0.000 0.577 607 G N 0.735 109.551 108.800 0.027 0.000 2.157 607 G HA2 -0.294 3.602 3.960 -0.106 0.000 0.248 607 G HA3 -0.294 3.602 3.960 -0.106 0.000 0.248 607 G C 0.295 175.223 174.900 0.048 0.000 0.979 607 G CA -0.315 44.799 45.100 0.023 0.000 0.650 607 G HN 0.346 nan 8.290 nan 0.000 0.529 608 R N 0.576 121.121 120.500 0.074 0.000 2.500 608 R HA 0.493 4.769 4.340 -0.106 0.000 0.277 608 R C -2.496 173.855 176.300 0.084 0.000 1.026 608 R CA -1.914 54.235 56.100 0.081 0.000 1.058 608 R CB 0.674 31.034 30.300 0.101 0.000 1.078 608 R HN 0.035 nan 8.270 nan 0.000 0.509 609 P HA 0.001 nan 4.420 nan 0.000 0.267 609 P C 0.012 177.384 177.300 0.120 0.000 1.209 609 P CA 0.508 63.675 63.100 0.113 0.000 0.763 609 P CB 0.458 32.221 31.700 0.106 0.000 0.816 610 I N 2.784 123.426 120.570 0.120 0.000 2.628 610 I HA 0.063 4.169 4.170 -0.106 0.000 0.255 610 I C 0.895 177.077 176.117 0.109 0.000 1.119 610 I CA 0.887 62.242 61.300 0.091 0.000 1.448 610 I CB 0.063 38.079 38.000 0.028 0.000 1.133 610 I HN 0.227 nan 8.210 nan 0.000 0.438 611 I N 2.235 122.900 120.570 0.158 0.000 2.436 611 I HA 0.302 4.408 4.170 -0.106 0.000 0.289 611 I C -0.746 175.515 176.117 0.241 0.000 1.010 611 I CA -0.600 60.818 61.300 0.196 0.000 1.098 611 I CB 2.600 40.709 38.000 0.182 0.000 1.266 611 I HN -0.117 nan 8.210 nan 0.000 0.434 612 I N 5.411 126.059 120.570 0.131 0.000 2.312 612 I HA 0.230 4.336 4.170 -0.106 0.000 0.290 612 I C -0.333 175.769 176.117 -0.024 0.000 1.008 612 I CA -0.362 60.950 61.300 0.020 0.000 1.226 612 I CB 0.754 38.690 38.000 -0.108 0.000 1.371 612 I HN 0.556 nan 8.210 nan 0.000 0.468 613 H N 6.543 125.544 119.070 -0.115 0.000 2.504 613 H HA 0.412 4.882 4.556 -0.144 0.000 0.322 613 H C -0.838 174.341 175.328 -0.248 0.000 1.055 613 H CA -0.372 55.551 56.048 -0.208 0.000 1.231 613 H CB 0.637 30.390 29.762 -0.014 0.000 1.417 613 H HN 0.332 nan 8.280 nan 0.000 0.472 614 H N 3.446 122.250 119.070 -0.443 0.000 2.641 614 H HA 0.203 4.782 4.556 0.039 0.000 0.295 614 H C 0.292 175.213 175.328 -0.678 0.000 1.070 614 H CA -0.361 55.425 56.048 -0.437 0.000 1.257 614 H CB 0.481 30.131 29.762 -0.187 0.000 1.393 614 H HN 0.731 nan 8.280 nan 0.000 0.464 615 S N 1.842 117.182 115.700 -0.600 0.000 2.589 615 S HA -0.005 4.401 4.470 -0.106 0.000 0.265 615 S C 1.361 175.927 174.600 -0.057 0.000 1.342 615 S CA -0.129 57.852 58.200 -0.364 0.000 1.005 615 S CB 0.899 64.032 63.200 -0.112 0.000 0.909 615 S HN 0.540 nan 8.310 nan 0.000 0.555 616 T N 0.783 115.364 114.554 0.045 0.000 2.665 616 T HA -0.195 4.091 4.350 -0.106 0.000 0.268 616 T C 1.329 176.079 174.700 0.084 0.000 1.035 616 T CA 2.210 64.354 62.100 0.074 0.000 1.151 616 T CB -0.861 68.065 68.868 0.097 0.000 0.862 616 T HN 0.728 nan 8.240 nan 0.000 0.438 617 Y N 1.888 122.183 120.300 -0.008 0.000 2.097 617 Y HA -0.191 4.291 4.550 -0.113 0.000 0.282 617 Y C 2.413 178.298 175.900 -0.024 0.000 1.152 617 Y CA 1.735 59.830 58.100 -0.009 0.000 1.136 617 Y CB -0.253 38.201 38.460 -0.009 0.000 0.975 617 Y HN 0.274 nan 8.280 nan 0.000 0.498 618 E N -0.118 120.162 120.200 0.133 0.000 2.077 618 E HA -0.242 4.044 4.350 -0.106 0.000 0.193 618 E C 2.173 178.708 176.600 -0.108 0.000 0.989 618 E CA 1.777 58.179 56.400 0.003 0.000 0.800 618 E CB -0.225 29.493 29.700 0.030 0.000 0.746 618 E HN 0.600 nan 8.360 nan 0.000 0.452 619 M N 0.352 119.925 119.600 -0.044 0.000 2.132 619 M HA -0.155 4.261 4.480 -0.106 0.000 0.263 619 M C 2.060 178.424 176.300 0.107 0.000 1.065 619 M CA 1.371 56.698 55.300 0.045 0.000 1.122 619 M CB -0.258 32.417 32.600 0.125 0.000 1.365 619 M HN 0.048 nan 8.290 nan 0.000 0.411 620 E N 0.433 120.631 120.200 -0.003 0.000 2.085 620 E HA -0.192 4.094 4.350 -0.106 0.000 0.194 620 E C 2.099 178.641 176.600 -0.096 0.000 0.994 620 E CA 1.056 57.432 56.400 -0.039 0.000 0.801 620 E CB -0.035 29.598 29.700 -0.112 0.000 0.743 620 E HN 0.391 nan 8.360 nan 0.000 0.453 621 K N 0.286 120.550 120.400 -0.226 0.000 2.031 621 K HA -0.055 4.201 4.320 -0.106 0.000 0.205 621 K C 2.215 178.709 176.600 -0.178 0.000 1.049 621 K CA 0.850 56.996 56.287 -0.234 0.000 0.939 621 K CB -0.260 32.050 32.500 -0.316 0.000 0.717 621 K HN 0.181 nan 8.250 nan 0.000 0.438 622 M N -0.292 119.174 119.600 -0.223 0.000 2.116 622 M HA -0.217 4.199 4.480 -0.106 0.000 0.255 622 M C 1.594 177.640 176.300 -0.423 0.000 1.075 622 M CA 1.941 57.012 55.300 -0.383 0.000 1.087 622 M CB -0.286 31.967 32.600 -0.579 0.000 1.340 622 M HN 0.028 nan 8.290 nan 0.000 0.402 623 F N -0.717 119.164 119.950 -0.115 0.000 2.749 623 F HA 0.201 4.655 4.527 -0.122 0.000 0.300 623 F C 0.912 176.666 175.800 -0.078 0.000 1.103 623 F CA 0.154 58.101 58.000 -0.088 0.000 1.342 623 F CB 0.157 39.110 39.000 -0.079 0.000 1.098 623 F HN -0.102 nan 8.300 nan 0.000 0.586 624 K N 0.000 120.427 120.400 0.045 0.000 2.780 624 K HA 0.000 4.256 4.320 -0.106 0.000 0.191 624 K CA 0.000 56.291 56.287 0.007 0.000 0.838 624 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 624 K HN 0.000 nan 8.250 nan 0.000 0.543