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_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 GSXXXXRHLR DATA SEQUENCE NDEIKALLDD LRSTSDPFTC PHGRPIIIHH STYEMEKMFK R 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 0.000 176.355 176.300 0.091 0.000 0.893 435 R CA 0.000 56.155 56.100 0.092 0.000 0.921 435 R CB 0.000 30.336 30.300 0.060 0.000 0.687 436 V N 2.072 122.041 119.914 0.092 0.000 2.637 436 V HA 0.558 4.697 4.120 0.032 0.000 0.296 436 V C -2.017 174.032 176.094 -0.074 0.000 1.046 436 V CA -1.420 60.888 62.300 0.014 0.000 1.066 436 V CB 1.521 33.266 31.823 -0.129 0.000 0.968 436 V HN 0.572 nan 8.190 nan 0.000 0.483 437 P HA 0.269 nan 4.420 nan 0.000 0.275 437 P C -0.117 177.070 177.300 -0.188 0.000 1.270 437 P CA -0.438 62.614 63.100 -0.079 0.000 0.791 437 P CB 0.341 32.033 31.700 -0.013 0.000 1.089 438 I N -0.012 120.434 120.570 -0.208 0.000 2.906 438 I HA -0.124 4.065 4.170 0.032 0.000 0.302 438 I C 0.782 176.597 176.117 -0.504 0.000 1.220 438 I CA 1.233 62.308 61.300 -0.376 0.000 1.441 438 I CB -0.385 37.342 38.000 -0.454 0.000 1.336 438 I HN 0.121 nan 8.210 nan 0.000 0.565 439 M N 6.884 126.164 119.600 -0.532 0.000 2.268 439 M HA 0.371 4.870 4.480 0.032 0.000 0.344 439 M C -1.202 174.833 176.300 -0.441 0.000 1.106 439 M CA -0.448 54.572 55.300 -0.467 0.000 1.010 439 M CB 1.265 33.568 32.600 -0.495 0.000 1.649 439 M HN 0.270 nan 8.290 nan 0.000 0.443 440 Y N 3.640 123.910 120.300 -0.049 0.000 2.328 440 Y HA 0.392 4.958 4.550 0.028 0.000 0.337 440 Y C -1.966 173.932 175.900 -0.002 0.000 1.008 440 Y CA -2.408 55.680 58.100 -0.019 0.000 1.129 440 Y CB 0.491 38.952 38.460 0.002 0.000 1.185 440 Y HN 0.415 nan 8.280 nan 0.000 0.476 441 P HA 0.109 nan 4.420 nan 0.000 0.268 441 P C 0.198 177.552 177.300 0.089 0.000 1.205 441 P CA 0.366 63.512 63.100 0.076 0.000 0.771 441 P CB 1.534 33.264 31.700 0.050 0.000 0.858 442 I N 0.709 121.324 120.570 0.074 0.000 3.172 442 I HA 0.274 4.463 4.170 0.032 0.000 0.278 442 I C 1.390 177.532 176.117 0.042 0.000 1.174 442 I CA 0.871 62.208 61.300 0.062 0.000 1.445 442 I CB 0.095 38.135 38.000 0.067 0.000 1.175 442 I HN 0.568 nan 8.210 nan 0.000 0.447 443 G N 0.430 109.252 108.800 0.036 0.000 2.344 443 G HA2 0.386 4.365 3.960 0.032 0.000 0.282 443 G HA3 0.386 4.365 3.960 0.032 0.000 0.282 443 G C -1.950 172.956 174.900 0.010 0.000 1.281 443 G CA -0.450 44.661 45.100 0.018 0.000 0.877 443 G HN 0.143 nan 8.290 nan 0.000 0.494 444 Q N -1.358 118.429 119.800 -0.021 0.000 2.528 444 Q HA 0.859 5.218 4.340 0.032 0.000 0.289 444 Q C -0.453 175.505 176.000 -0.071 0.000 1.091 444 Q CA -0.884 54.897 55.803 -0.037 0.000 0.797 444 Q CB 2.012 30.709 28.738 -0.068 0.000 1.466 444 Q HN 1.448 nan 8.270 nan 0.000 0.436 445 M N -0.632 118.945 119.600 -0.038 0.000 2.421 445 M HA 0.541 5.040 4.480 0.032 0.000 0.287 445 M C -1.072 175.282 176.300 0.089 0.000 1.183 445 M CA -0.527 54.756 55.300 -0.028 0.000 0.916 445 M CB 1.985 34.530 32.600 -0.091 0.000 1.701 445 M HN 0.890 nan 8.290 nan 0.000 0.470 446 H N 0.636 119.697 119.070 -0.015 0.000 3.047 446 H HA -0.174 4.394 4.556 0.020 0.000 0.263 446 H C 1.062 176.422 175.328 0.054 0.000 1.168 446 H CA 0.829 56.916 56.048 0.066 0.000 1.152 446 H CB -1.421 28.405 29.762 0.108 0.000 1.278 446 H HN 1.482 nan 8.280 nan 0.000 0.339 447 G N -0.686 108.196 108.800 0.137 0.000 2.203 447 G HA2 -0.385 3.594 3.960 0.032 0.000 0.263 447 G HA3 -0.385 3.594 3.960 0.032 0.000 0.263 447 G C 0.716 175.624 174.900 0.013 0.000 1.012 447 G CA 1.411 46.619 45.100 0.181 0.000 0.749 447 G HN 0.549 nan 8.290 nan 0.000 0.512 448 T N -2.175 112.315 114.554 -0.106 0.000 3.057 448 T HA 0.324 4.693 4.350 0.032 0.000 0.254 448 T C 0.185 174.568 174.700 -0.529 0.000 0.965 448 T CA 0.646 62.513 62.100 -0.390 0.000 0.978 448 T CB 0.565 69.032 68.868 -0.669 0.000 1.169 448 T HN 0.283 nan 8.240 nan 0.000 0.489 449 Y N 0.622 120.930 120.300 0.012 0.000 2.446 449 Y HA 0.676 5.240 4.550 0.023 0.000 0.345 449 Y C -0.362 175.527 175.900 -0.019 0.000 0.984 449 Y CA -1.668 56.428 58.100 -0.008 0.000 1.058 449 Y CB 1.052 39.492 38.460 -0.033 0.000 1.220 449 Y HN 0.016 nan 8.280 nan 0.000 0.455 450 I N 4.182 124.839 120.570 0.145 0.000 2.359 450 I HA 0.349 4.538 4.170 0.032 0.000 0.294 450 I C -0.795 175.374 176.117 0.086 0.000 0.987 450 I CA -0.585 60.762 61.300 0.078 0.000 1.225 450 I CB 1.170 39.194 38.000 0.040 0.000 1.366 450 I HN 0.373 nan 8.210 nan 0.000 0.466 451 L N 6.208 127.471 121.223 0.068 0.000 2.307 451 L HA 0.819 5.178 4.340 0.032 0.000 0.284 451 L C -0.057 176.866 176.870 0.089 0.000 1.023 451 L CA -0.330 54.557 54.840 0.077 0.000 0.810 451 L CB 1.571 43.666 42.059 0.058 0.000 1.231 451 L HN 0.702 nan 8.230 nan 0.000 0.423 452 A N 3.201 126.103 122.820 0.137 0.000 2.569 452 A HA 0.876 5.215 4.320 0.032 0.000 0.290 452 A C -1.583 176.165 177.584 0.274 0.000 1.136 452 A CA -0.553 51.572 52.037 0.148 0.000 0.710 452 A CB 2.262 21.290 19.000 0.048 0.000 1.303 452 A HN 0.636 nan 8.150 nan 0.000 0.413 453 Q N -0.002 119.957 119.800 0.265 0.000 2.418 453 Q HA 0.726 5.085 4.340 0.032 0.000 0.282 453 Q C -0.924 175.280 176.000 0.340 0.000 1.044 453 Q CA -0.568 55.442 55.803 0.345 0.000 0.813 453 Q CB 1.478 30.356 28.738 0.234 0.000 1.428 453 Q HN 0.954 nan 8.270 nan 0.000 0.402 454 N N -1.120 117.812 118.700 0.387 0.000 3.439 454 N HA 0.190 4.949 4.740 0.032 0.000 0.313 454 N C -0.011 175.660 175.510 0.269 0.000 1.598 454 N CA -0.525 52.720 53.050 0.326 0.000 0.830 454 N CB 0.119 38.747 38.487 0.236 0.000 1.849 454 N HN 0.775 nan 8.380 nan 0.000 0.598 455 E N -0.875 119.455 120.200 0.216 0.000 2.219 455 E HA -0.166 4.203 4.350 0.032 0.000 0.198 455 E C 0.177 176.888 176.600 0.185 0.000 0.998 455 E CA 1.323 57.823 56.400 0.167 0.000 0.818 455 E CB -0.170 29.611 29.700 0.135 0.000 0.741 455 E HN 0.435 nan 8.360 nan 0.000 0.477 456 N N -0.379 118.469 118.700 0.246 0.000 2.463 456 N HA 0.067 4.826 4.740 0.032 0.000 0.181 456 N C 0.656 176.350 175.510 0.306 0.000 1.078 456 N CA 0.958 54.173 53.050 0.274 0.000 0.902 456 N CB 1.104 39.783 38.487 0.319 0.000 0.970 456 N HN 0.307 nan 8.380 nan 0.000 0.451 457 G N 0.060 109.030 108.800 0.284 0.000 2.255 457 G HA2 -0.047 3.932 3.960 0.032 0.000 0.216 457 G HA3 -0.047 3.932 3.960 0.032 0.000 0.216 457 G C -1.805 173.183 174.900 0.148 0.000 1.307 457 G CA -0.615 44.596 45.100 0.185 0.000 1.162 457 G HN 0.188 nan 8.290 nan 0.000 0.494 458 L N 0.484 121.722 121.223 0.025 0.000 2.309 458 L HA 0.867 5.226 4.340 0.032 0.000 0.282 458 L C -1.264 175.542 176.870 -0.107 0.000 1.036 458 L CA -1.214 53.657 54.840 0.052 0.000 0.806 458 L CB 1.102 43.218 42.059 0.094 0.000 1.220 458 L HN 0.557 nan 8.230 nan 0.000 0.429 459 Y N 5.399 125.785 120.300 0.143 0.000 2.350 459 Y HA 0.588 5.154 4.550 0.027 0.000 0.338 459 Y C -0.346 175.561 175.900 0.012 0.000 0.961 459 Y CA -0.677 57.471 58.100 0.079 0.000 1.100 459 Y CB 1.450 39.908 38.460 -0.003 0.000 1.179 459 Y HN 0.396 nan 8.280 nan 0.000 0.454 460 I N 5.404 126.027 120.570 0.088 0.000 2.355 460 I HA 0.431 4.619 4.170 0.032 0.000 0.288 460 I C -0.702 175.460 176.117 0.076 0.000 0.999 460 I CA -0.433 60.889 61.300 0.036 0.000 1.163 460 I CB 1.048 38.997 38.000 -0.086 0.000 1.316 460 I HN 0.463 nan 8.210 nan 0.000 0.454 461 I N 5.162 125.801 120.570 0.115 0.000 2.406 461 I HA 0.209 4.398 4.170 0.032 0.000 0.290 461 I C -0.087 176.149 176.117 0.198 0.000 0.999 461 I CA -0.560 60.808 61.300 0.112 0.000 1.124 461 I CB 1.710 39.736 38.000 0.044 0.000 1.289 461 I HN 0.545 nan 8.210 nan 0.000 0.441 462 D N 6.376 126.895 120.400 0.199 0.000 2.338 462 D HA 0.057 4.716 4.640 0.032 0.000 0.255 462 D C 0.828 177.175 176.300 0.078 0.000 1.237 462 D CA 0.113 54.222 54.000 0.181 0.000 0.883 462 D CB 1.126 42.040 40.800 0.190 0.000 1.087 462 D HN 0.591 nan 8.370 nan 0.000 0.485 463 Q N 2.304 122.121 119.800 0.027 0.000 2.112 463 Q HA -0.258 4.100 4.340 0.032 0.000 0.206 463 Q C 1.522 177.547 176.000 0.042 0.000 0.987 463 Q CA 1.488 57.304 55.803 0.021 0.000 0.858 463 Q CB -0.138 28.602 28.738 0.003 0.000 0.905 463 Q HN 0.666 nan 8.270 nan 0.000 0.420 464 H N 0.146 119.199 119.070 -0.029 0.000 2.357 464 H HA -0.031 4.543 4.556 0.030 0.000 0.301 464 H C 1.910 177.247 175.328 0.014 0.000 1.082 464 H CA 1.665 57.707 56.048 -0.010 0.000 1.342 464 H CB -0.028 29.721 29.762 -0.021 0.000 1.389 464 H HN 0.270 nan 8.280 nan 0.000 0.511 465 A N 0.690 123.568 122.820 0.096 0.000 1.898 465 A HA -0.017 4.322 4.320 0.032 0.000 0.216 465 A C 2.573 180.157 177.584 0.001 0.000 1.181 465 A CA 1.421 53.490 52.037 0.054 0.000 0.620 465 A CB -1.248 17.809 19.000 0.094 0.000 0.819 465 A HN 0.596 nan 8.150 nan 0.000 0.442 466 A N -0.504 122.315 122.820 -0.002 0.000 1.883 466 A HA -0.258 4.081 4.320 0.032 0.000 0.217 466 A C 2.108 179.670 177.584 -0.037 0.000 1.186 466 A CA 1.817 53.840 52.037 -0.025 0.000 0.624 466 A CB -0.647 18.335 19.000 -0.031 0.000 0.822 466 A HN 0.640 nan 8.150 nan 0.000 0.444 467 Q N -0.684 119.080 119.800 -0.059 0.000 2.170 467 Q HA -0.176 4.183 4.340 0.032 0.000 0.203 467 Q C 1.909 177.877 176.000 -0.055 0.000 0.976 467 Q CA 1.549 57.311 55.803 -0.070 0.000 0.858 467 Q CB -0.126 28.554 28.738 -0.097 0.000 0.907 467 Q HN 0.778 nan 8.270 nan 0.000 0.433 468 E N 0.094 120.250 120.200 -0.073 0.000 2.158 468 E HA -0.160 4.209 4.350 0.032 0.000 0.191 468 E C 1.938 178.585 176.600 0.078 0.000 0.982 468 E CA 0.572 56.973 56.400 0.000 0.000 0.823 468 E CB 0.055 29.747 29.700 -0.014 0.000 0.766 468 E HN 0.077 nan 8.360 nan 0.000 0.468 469 R N 1.597 122.123 120.500 0.042 0.000 2.092 469 R HA -0.083 4.275 4.340 0.032 0.000 0.231 469 R C 1.875 178.241 176.300 0.111 0.000 1.119 469 R CA 1.229 57.367 56.100 0.065 0.000 0.970 469 R CB -0.557 29.751 30.300 0.013 0.000 0.864 469 R HN 0.131 nan 8.270 nan 0.000 0.440 470 I N 0.534 121.134 120.570 0.050 0.000 2.226 470 I HA -0.240 3.949 4.170 0.032 0.000 0.245 470 I C 2.167 178.310 176.117 0.042 0.000 1.100 470 I CA 1.533 62.849 61.300 0.025 0.000 1.374 470 I CB -0.187 37.798 38.000 -0.024 0.000 1.057 470 I HN 0.181 nan 8.210 nan 0.000 0.413 471 K N -0.256 120.188 120.400 0.073 0.000 2.097 471 K HA -0.216 4.123 4.320 0.032 0.000 0.205 471 K C 2.191 178.930 176.600 0.232 0.000 1.050 471 K CA 1.466 57.816 56.287 0.105 0.000 0.938 471 K CB -0.317 32.311 32.500 0.212 0.000 0.718 471 K HN 0.276 nan 8.250 nan 0.000 0.442 472 Y N 2.540 122.927 120.300 0.146 0.000 2.165 472 Y HA -0.241 4.328 4.550 0.031 0.000 0.286 472 Y C 2.045 177.989 175.900 0.074 0.000 1.155 472 Y CA 1.543 59.727 58.100 0.141 0.000 1.164 472 Y CB 0.073 38.570 38.460 0.061 0.000 0.978 472 Y HN 0.030 nan 8.280 nan 0.000 0.513 473 E N -0.520 119.739 120.200 0.098 0.000 2.118 473 E HA -0.282 4.087 4.350 0.032 0.000 0.195 473 E C 1.963 178.477 176.600 -0.142 0.000 0.992 473 E CA 1.682 58.063 56.400 -0.033 0.000 0.804 473 E CB -0.883 28.844 29.700 0.044 0.000 0.741 473 E HN 0.691 nan 8.360 nan 0.000 0.458 474 Y N 0.521 120.662 120.300 -0.265 0.000 2.109 474 Y HA -0.220 4.350 4.550 0.032 0.000 0.285 474 Y C 2.120 177.743 175.900 -0.461 0.000 1.131 474 Y CA 1.525 59.388 58.100 -0.396 0.000 1.121 474 Y CB -0.552 37.590 38.460 -0.530 0.000 0.987 474 Y HN -0.124 nan 8.280 nan 0.000 0.495 475 F N 0.232 120.005 119.950 -0.295 0.000 2.234 475 F HA -0.083 4.463 4.527 0.031 0.000 0.299 475 F C 2.537 178.026 175.800 -0.519 0.000 1.087 475 F CA 1.524 59.259 58.000 -0.443 0.000 1.340 475 F CB -0.735 38.173 39.000 -0.153 0.000 1.031 475 F HN -0.012 nan 8.300 nan 0.000 0.500 476 R N 0.974 121.221 120.500 -0.422 0.000 2.096 476 R HA -0.180 4.179 4.340 0.032 0.000 0.235 476 R C 2.091 178.187 176.300 -0.341 0.000 1.127 476 R CA 1.782 57.607 56.100 -0.457 0.000 0.968 476 R CB -0.686 29.191 30.300 -0.705 0.000 0.861 476 R HN 0.446 nan 8.270 nan 0.000 0.440 477 E N -0.170 119.798 120.200 -0.387 0.000 2.047 477 E HA -0.183 4.185 4.350 0.032 0.000 0.191 477 E C 1.282 177.627 176.600 -0.424 0.000 0.987 477 E CA 1.009 57.200 56.400 -0.347 0.000 0.799 477 E CB 0.080 29.577 29.700 -0.340 0.000 0.752 477 E HN 0.072 nan 8.360 nan 0.000 0.449 478 K N 0.500 120.478 120.400 -0.703 0.000 2.063 478 K HA -0.135 4.204 4.320 0.032 0.000 0.208 478 K C 2.292 178.542 176.600 -0.583 0.000 1.048 478 K CA 1.483 57.176 56.287 -0.989 0.000 0.928 478 K CB -1.011 30.302 32.500 -1.978 0.000 0.713 478 K HN 0.343 nan 8.250 nan 0.000 0.442 479 V N -1.696 118.008 119.914 -0.350 0.000 3.078 479 V HA 0.040 4.179 4.120 0.032 0.000 0.265 479 V C 1.844 177.950 176.094 0.020 0.000 1.122 479 V CA 1.860 64.176 62.300 0.026 0.000 1.141 479 V CB -1.044 30.821 31.823 0.070 0.000 0.735 479 V HN 0.195 nan 8.190 nan 0.000 0.498 480 G N -0.156 108.600 108.800 -0.074 0.000 2.880 480 G HA2 0.090 4.069 3.960 0.032 0.000 0.209 480 G HA3 0.090 4.069 3.960 0.032 0.000 0.209 480 G C 0.472 175.365 174.900 -0.010 0.000 1.157 480 G CA -0.249 44.826 45.100 -0.041 0.000 0.779 480 G HN 0.642 nan 8.290 nan 0.000 0.539 481 E N 0.226 120.430 120.200 0.008 0.000 2.289 481 E HA 0.249 4.618 4.350 0.032 0.000 0.278 481 E C 0.764 177.419 176.600 0.093 0.000 1.032 481 E CA -0.579 55.847 56.400 0.044 0.000 0.854 481 E CB 2.327 32.063 29.700 0.060 0.000 1.046 481 E HN -0.064 nan 8.360 nan 0.000 0.409 482 V N 2.857 122.812 119.914 0.067 0.000 2.453 482 V HA -0.190 3.949 4.120 0.032 0.000 0.247 482 V C 0.761 176.906 176.094 0.087 0.000 1.048 482 V CA 1.598 63.941 62.300 0.072 0.000 1.049 482 V CB -0.565 31.285 31.823 0.045 0.000 0.672 482 V HN 0.727 nan 8.190 nan 0.000 0.457 483 E N 1.114 121.362 120.200 0.081 0.000 2.675 483 E HA 0.395 4.763 4.350 0.032 0.000 0.236 483 E C -2.800 173.864 176.600 0.107 0.000 1.059 483 E CA -1.652 54.794 56.400 0.077 0.000 0.775 483 E CB 0.916 30.636 29.700 0.034 0.000 1.356 483 E HN 0.298 nan 8.360 nan 0.000 0.403 484 P HA 0.067 nan 4.420 nan 0.000 0.276 484 P C -0.344 177.051 177.300 0.158 0.000 1.261 484 P CA -0.496 62.764 63.100 0.268 0.000 0.800 484 P CB 0.915 32.916 31.700 0.501 0.000 1.066 485 E N 0.262 120.571 120.200 0.182 0.000 2.376 485 E HA 0.220 4.589 4.350 0.032 0.000 0.266 485 E C -0.961 175.619 176.600 -0.033 0.000 1.009 485 E CA -0.389 56.056 56.400 0.074 0.000 0.902 485 E CB 0.438 30.203 29.700 0.110 0.000 0.972 485 E HN 0.092 nan 8.360 nan 0.000 0.439 486 V N 4.368 124.231 119.914 -0.084 0.000 2.769 486 V HA 0.280 4.419 4.120 0.032 0.000 0.312 486 V C -0.418 175.565 176.094 -0.186 0.000 1.058 486 V CA -0.580 61.623 62.300 -0.163 0.000 0.952 486 V CB 1.718 33.428 31.823 -0.189 0.000 1.019 486 V HN 0.803 nan 8.190 nan 0.000 0.445 487 Q N 2.805 122.430 119.800 -0.292 0.000 2.304 487 Q HA 0.415 4.774 4.340 0.032 0.000 0.270 487 Q C -0.567 175.216 176.000 -0.361 0.000 1.035 487 Q CA -0.548 55.074 55.803 -0.303 0.000 0.781 487 Q CB 1.946 30.491 28.738 -0.323 0.000 1.261 487 Q HN 0.824 nan 8.270 nan 0.000 0.444 488 E N 4.617 124.690 120.200 -0.211 0.000 2.392 488 E HA 0.068 4.437 4.350 0.032 0.000 0.264 488 E C -0.522 175.993 176.600 -0.142 0.000 1.024 488 E CA 0.016 56.324 56.400 -0.154 0.000 0.903 488 E CB 0.681 30.326 29.700 -0.092 0.000 0.963 488 E HN 0.635 nan 8.360 nan 0.000 0.432 489 M N 4.471 124.025 119.600 -0.078 0.000 2.233 489 M HA 0.054 4.553 4.480 0.032 0.000 0.350 489 M C 1.136 177.442 176.300 0.011 0.000 1.176 489 M CA -0.620 54.687 55.300 0.012 0.000 1.150 489 M CB 0.706 33.361 32.600 0.093 0.000 1.530 489 M HN 0.587 nan 8.290 nan 0.000 0.459 490 I N 2.278 122.866 120.570 0.030 0.000 2.233 490 I HA -0.055 4.134 4.170 0.032 0.000 0.243 490 I C 0.926 177.053 176.117 0.016 0.000 1.093 490 I CA 1.131 62.442 61.300 0.018 0.000 1.380 490 I CB -0.153 37.861 38.000 0.024 0.000 1.067 490 I HN 0.381 nan 8.210 nan 0.000 0.413 491 V N 3.587 123.520 119.914 0.030 0.000 2.266 491 V HA 0.275 4.413 4.120 0.032 0.000 0.271 491 V C -2.193 173.914 176.094 0.021 0.000 1.032 491 V CA -1.595 60.715 62.300 0.017 0.000 0.806 491 V CB 0.540 32.372 31.823 0.015 0.000 1.052 491 V HN 0.101 nan 8.190 nan 0.000 0.449 492 P HA 0.229 nan 4.420 nan 0.000 0.268 492 P C -0.524 176.765 177.300 -0.019 0.000 1.208 492 P CA 0.049 63.156 63.100 0.012 0.000 0.777 492 P CB 0.737 32.428 31.700 -0.015 0.000 0.875 493 L N 0.793 122.009 121.223 -0.011 0.000 2.322 493 L HA 0.574 4.933 4.340 0.032 0.000 0.269 493 L C 0.379 177.136 176.870 -0.188 0.000 1.012 493 L CA -0.510 54.247 54.840 -0.138 0.000 0.815 493 L CB 1.765 43.736 42.059 -0.147 0.000 1.295 493 L HN 0.251 nan 8.230 nan 0.000 0.438 494 T N 0.897 115.228 114.554 -0.372 0.000 2.841 494 T HA 0.678 5.046 4.350 0.032 0.000 0.283 494 T C -0.991 173.352 174.700 -0.596 0.000 1.000 494 T CA -0.335 61.593 62.100 -0.286 0.000 0.977 494 T CB 1.090 69.861 68.868 -0.161 0.000 0.979 494 T HN 0.124 nan 8.240 nan 0.000 0.446 495 F N 2.005 121.895 119.950 -0.100 0.000 2.556 495 F HA 0.452 4.998 4.527 0.031 0.000 0.314 495 F C 0.452 175.951 175.800 -0.503 0.000 1.106 495 F CA -0.962 56.898 58.000 -0.234 0.000 0.911 495 F CB 1.753 40.746 39.000 -0.011 0.000 1.190 495 F HN 0.506 nan 8.300 nan 0.000 0.448 496 H N 2.521 121.496 119.070 -0.159 0.000 2.572 496 H HA 0.488 5.063 4.556 0.031 0.000 0.359 496 H C -1.398 173.667 175.328 -0.438 0.000 1.134 496 H CA -0.727 55.213 56.048 -0.179 0.000 1.187 496 H CB 2.225 31.938 29.762 -0.082 0.000 1.597 496 H HN 0.555 nan 8.280 nan 0.000 0.524 497 Y N -0.140 120.301 120.300 0.235 0.000 2.605 497 Y HA 0.181 4.750 4.550 0.031 0.000 0.343 497 Y C 0.696 176.662 175.900 0.111 0.000 1.036 497 Y CA -0.911 57.290 58.100 0.168 0.000 1.065 497 Y CB 1.588 40.155 38.460 0.178 0.000 1.288 497 Y HN 0.629 nan 8.280 nan 0.000 0.481 498 S N -0.917 114.941 115.700 0.263 0.000 2.600 498 S HA 0.074 4.563 4.470 0.032 0.000 0.265 498 S C 0.865 175.547 174.600 0.137 0.000 1.325 498 S CA 0.080 58.370 58.200 0.151 0.000 1.002 498 S CB 0.978 64.247 63.200 0.115 0.000 0.921 498 S HN 0.733 nan 8.310 nan 0.000 0.554 499 T N 2.184 116.789 114.554 0.085 0.000 2.720 499 T HA -0.116 4.253 4.350 0.032 0.000 0.268 499 T C 1.668 176.407 174.700 0.065 0.000 1.037 499 T CA 1.811 63.950 62.100 0.065 0.000 1.144 499 T CB -0.629 68.263 68.868 0.040 0.000 0.864 499 T HN 0.638 nan 8.240 nan 0.000 0.444 500 N N 0.785 119.521 118.700 0.059 0.000 2.216 500 N HA -0.023 4.736 4.740 0.032 0.000 0.183 500 N C 1.921 177.459 175.510 0.046 0.000 1.017 500 N CA 0.819 53.897 53.050 0.047 0.000 0.861 500 N CB -0.181 38.329 38.487 0.039 0.000 0.986 500 N HN 0.560 nan 8.380 nan 0.000 0.428 501 E N 0.753 120.991 120.200 0.063 0.000 2.077 501 E HA -0.065 4.303 4.350 0.032 0.000 0.193 501 E C 1.898 178.492 176.600 -0.010 0.000 0.989 501 E CA 1.066 57.480 56.400 0.022 0.000 0.800 501 E CB -0.056 29.694 29.700 0.082 0.000 0.746 501 E HN 0.324 nan 8.360 nan 0.000 0.452 502 A N 1.091 123.964 122.820 0.089 0.000 1.933 502 A HA -0.161 4.178 4.320 0.032 0.000 0.218 502 A C 2.159 179.801 177.584 0.098 0.000 1.175 502 A CA 0.951 53.075 52.037 0.146 0.000 0.628 502 A CB -0.589 18.529 19.000 0.196 0.000 0.814 502 A HN 0.134 nan 8.150 nan 0.000 0.444 503 L N -0.565 120.696 121.223 0.064 0.000 1.989 503 L HA -0.231 4.128 4.340 0.032 0.000 0.211 503 L C 2.523 179.418 176.870 0.042 0.000 1.071 503 L CA 1.695 56.564 54.840 0.047 0.000 0.749 503 L CB -0.561 41.519 42.059 0.035 0.000 0.890 503 L HN 0.395 nan 8.230 nan 0.000 0.431 504 I N -0.344 120.250 120.570 0.040 0.000 2.208 504 I HA -0.337 3.852 4.170 0.032 0.000 0.245 504 I C 2.437 178.626 176.117 0.120 0.000 1.097 504 I CA 1.496 62.849 61.300 0.088 0.000 1.363 504 I CB -0.251 37.772 38.000 0.040 0.000 1.051 504 I HN 0.213 nan 8.210 nan 0.000 0.413 505 I N 0.367 120.923 120.570 -0.023 0.000 2.179 505 I HA -0.255 3.934 4.170 0.032 0.000 0.242 505 I C 2.599 178.704 176.117 -0.021 0.000 1.088 505 I CA 1.247 62.481 61.300 -0.110 0.000 1.357 505 I CB -0.382 37.428 38.000 -0.316 0.000 1.051 505 I HN 0.221 nan 8.210 nan 0.000 0.409 506 E N 0.428 120.651 120.200 0.038 0.000 2.077 506 E HA -0.285 4.084 4.350 0.032 0.000 0.193 506 E C 2.011 178.614 176.600 0.005 0.000 0.989 506 E CA 1.060 57.491 56.400 0.052 0.000 0.800 506 E CB -0.414 29.332 29.700 0.077 0.000 0.746 506 E HN 0.541 nan 8.360 nan 0.000 0.452 507 Q N 0.138 119.925 119.800 -0.022 0.000 2.234 507 Q HA -0.174 4.185 4.340 0.032 0.000 0.206 507 Q C 0.448 176.282 176.000 -0.276 0.000 0.980 507 Q CA 1.255 56.966 55.803 -0.152 0.000 0.869 507 Q CB -0.012 28.600 28.738 -0.210 0.000 0.912 507 Q HN 0.426 nan 8.270 nan 0.000 0.436 508 H N -0.891 118.151 119.070 -0.046 0.000 2.469 508 H HA 0.168 4.743 4.556 0.032 0.000 0.286 508 H C 0.929 176.225 175.328 -0.053 0.000 1.106 508 H CA -0.400 55.617 56.048 -0.052 0.000 1.055 508 H CB 0.671 30.388 29.762 -0.075 0.000 1.618 508 H HN 0.004 nan 8.280 nan 0.000 0.559 509 K N 0.620 121.039 120.400 0.033 0.000 2.044 509 K HA -0.157 4.182 4.320 0.032 0.000 0.210 509 K C 1.678 178.303 176.600 0.041 0.000 1.049 509 K CA 1.141 57.444 56.287 0.027 0.000 0.927 509 K CB 0.098 32.618 32.500 0.034 0.000 0.713 509 K HN 0.464 nan 8.250 nan 0.000 0.443 510 Q N 0.767 120.589 119.800 0.037 0.000 2.050 510 Q HA -0.146 4.213 4.340 0.032 0.000 0.202 510 Q C 2.079 178.111 176.000 0.053 0.000 0.980 510 Q CA 1.381 57.211 55.803 0.045 0.000 0.840 510 Q CB -0.311 28.444 28.738 0.028 0.000 0.898 510 Q HN 0.330 nan 8.270 nan 0.000 0.424 511 E N 0.832 121.068 120.200 0.060 0.000 2.058 511 E HA -0.112 4.257 4.350 0.032 0.000 0.194 511 E C 2.171 178.788 176.600 0.028 0.000 0.997 511 E CA 0.770 57.207 56.400 0.062 0.000 0.801 511 E CB -0.305 29.465 29.700 0.117 0.000 0.746 511 E HN 0.221 nan 8.360 nan 0.000 0.450 512 L N 0.644 121.871 121.223 0.008 0.000 2.056 512 L HA -0.176 4.183 4.340 0.032 0.000 0.207 512 L C 2.247 179.081 176.870 -0.060 0.000 1.078 512 L CA 1.281 56.089 54.840 -0.053 0.000 0.749 512 L CB -0.328 41.674 42.059 -0.096 0.000 0.901 512 L HN 0.162 nan 8.230 nan 0.000 0.433 513 E N -0.270 119.938 120.200 0.013 0.000 2.153 513 E HA -0.204 4.165 4.350 0.032 0.000 0.194 513 E C 2.255 178.916 176.600 0.103 0.000 0.988 513 E CA 1.461 57.919 56.400 0.097 0.000 0.811 513 E CB -0.094 29.742 29.700 0.227 0.000 0.746 513 E HN 0.533 nan 8.360 nan 0.000 0.466 514 S N 0.661 116.410 115.700 0.080 0.000 2.447 514 S HA -0.090 4.399 4.470 0.032 0.000 0.233 514 S C 1.941 176.602 174.600 0.102 0.000 1.006 514 S CA 1.048 59.306 58.200 0.096 0.000 0.957 514 S CB -0.171 63.072 63.200 0.072 0.000 0.773 514 S HN 0.200 nan 8.310 nan 0.000 0.507 515 V N -3.026 116.921 119.914 0.056 0.000 3.376 515 V HA 0.747 4.886 4.120 0.032 0.000 0.313 515 V C 1.262 177.420 176.094 0.107 0.000 1.393 515 V CA -0.033 62.331 62.300 0.107 0.000 1.125 515 V CB -0.744 31.114 31.823 0.058 0.000 1.037 515 V HN 0.737 nan 8.190 nan 0.000 0.440 516 G N 0.085 108.793 108.800 -0.152 0.000 2.144 516 G HA2 -0.186 3.793 3.960 0.032 0.000 0.218 516 G HA3 -0.186 3.793 3.960 0.032 0.000 0.218 516 G C -0.034 174.223 174.900 -1.072 0.000 0.988 516 G CA -0.068 44.651 45.100 -0.634 0.000 0.659 516 G HN 0.827 nan 8.290 nan 0.000 0.522 517 V N 1.750 121.250 119.914 -0.690 0.000 2.320 517 V HA 0.549 4.688 4.120 0.032 0.000 0.265 517 V C -0.194 175.610 176.094 -0.483 0.000 1.048 517 V CA -0.459 61.541 62.300 -0.499 0.000 0.865 517 V CB 0.178 31.862 31.823 -0.231 0.000 1.043 517 V HN 0.247 nan 8.190 nan 0.000 0.474 518 F N 5.458 125.400 119.950 -0.013 0.000 2.329 518 F HA 0.498 5.044 4.527 0.032 0.000 0.362 518 F C 0.203 176.023 175.800 0.032 0.000 1.113 518 F CA -0.918 57.079 58.000 -0.005 0.000 1.212 518 F CB 0.116 39.104 39.000 -0.020 0.000 1.509 518 F HN 0.220 nan 8.300 nan 0.000 0.546 519 L N 2.886 124.185 121.223 0.127 0.000 2.349 519 L HA 0.336 4.695 4.340 0.032 0.000 0.275 519 L C 0.155 177.182 176.870 0.262 0.000 1.115 519 L CA -0.056 54.859 54.840 0.124 0.000 0.820 519 L CB 0.828 42.771 42.059 -0.193 0.000 1.135 519 L HN 0.471 nan 8.230 nan 0.000 0.445 520 E N 1.913 122.341 120.200 0.380 0.000 2.185 520 E HA 0.190 4.559 4.350 0.032 0.000 0.261 520 E C -0.984 175.884 176.600 0.447 0.000 0.879 520 E CA -0.427 56.182 56.400 0.348 0.000 0.756 520 E CB 2.042 31.882 29.700 0.234 0.000 1.152 520 E HN 0.474 nan 8.360 nan 0.000 0.416 521 S N 3.260 119.167 115.700 0.344 0.000 2.533 521 S HA 0.208 4.697 4.470 0.032 0.000 0.282 521 S C -0.517 174.171 174.600 0.147 0.000 1.304 521 S CA -0.345 57.901 58.200 0.077 0.000 1.063 521 S CB -0.054 63.153 63.200 0.010 0.000 0.881 521 S HN 0.489 nan 8.310 nan 0.000 0.493 522 F N 3.202 123.086 119.950 -0.109 0.000 2.809 522 F HA 0.682 5.228 4.527 0.031 0.000 0.369 522 F C 0.353 176.106 175.800 -0.077 0.000 1.225 522 F CA -0.069 57.897 58.000 -0.057 0.000 1.201 522 F CB 0.203 39.192 39.000 -0.018 0.000 1.527 522 F HN 0.950 nan 8.300 nan 0.000 0.565 523 G N 1.046 109.724 108.800 -0.202 0.000 2.750 523 G HA2 -0.187 3.792 3.960 0.032 0.000 0.228 523 G HA3 -0.187 3.792 3.960 0.032 0.000 0.228 523 G C -0.322 174.383 174.900 -0.327 0.000 1.367 523 G CA -0.564 44.405 45.100 -0.219 0.000 0.871 523 G HN 0.861 nan 8.290 nan 0.000 0.560 524 S N 1.705 117.278 115.700 -0.212 0.000 2.714 524 S HA 0.252 4.741 4.470 0.032 0.000 0.318 524 S C 1.212 175.697 174.600 -0.191 0.000 1.219 524 S CA 1.166 59.268 58.200 -0.163 0.000 1.175 524 S CB -0.563 62.585 63.200 -0.086 0.000 0.961 524 S HN 1.359 nan 8.310 nan 0.000 0.518 525 N N 1.302 119.887 118.700 -0.193 0.000 2.800 525 N HA -0.153 4.606 4.740 0.032 0.000 0.250 525 N C -0.760 174.662 175.510 -0.147 0.000 1.078 525 N CA 1.298 54.301 53.050 -0.079 0.000 0.804 525 N CB -1.530 36.986 38.487 0.048 0.000 1.135 525 N HN 0.433 nan 8.380 nan 0.000 0.565 526 S N -0.432 114.939 115.700 -0.548 0.000 2.513 526 S HA 0.788 5.277 4.470 0.032 0.000 0.299 526 S C -0.793 173.280 174.600 -0.878 0.000 1.087 526 S CA -0.591 57.190 58.200 -0.698 0.000 1.012 526 S CB 1.799 64.345 63.200 -1.090 0.000 1.044 526 S HN 0.228 nan 8.310 nan 0.000 0.485 527 Y N 1.026 121.396 120.300 0.116 0.000 2.553 527 Y HA 0.670 5.240 4.550 0.032 0.000 0.347 527 Y C -0.117 176.118 175.900 0.558 0.000 1.019 527 Y CA -1.225 57.128 58.100 0.421 0.000 1.032 527 Y CB 1.228 39.885 38.460 0.328 0.000 1.284 527 Y HN 0.712 nan 8.280 nan 0.000 0.466 528 I N -0.631 120.275 120.570 0.559 0.000 2.740 528 I HA 0.910 5.099 4.170 0.032 0.000 0.303 528 I C -1.680 174.613 176.117 0.293 0.000 1.044 528 I CA -1.111 60.360 61.300 0.286 0.000 1.064 528 I CB 2.087 40.087 38.000 -0.001 0.000 1.249 528 I HN 0.316 nan 8.210 nan 0.000 0.433 529 V N 5.841 125.909 119.914 0.256 0.000 2.448 529 V HA 0.515 4.654 4.120 0.032 0.000 0.295 529 V C 0.633 176.824 176.094 0.161 0.000 1.025 529 V CA -0.439 62.006 62.300 0.243 0.000 0.859 529 V CB 1.313 33.323 31.823 0.311 0.000 0.988 529 V HN 0.826 nan 8.190 nan 0.000 0.431 530 R N 1.953 122.535 120.500 0.135 0.000 2.446 530 R HA 0.349 4.708 4.340 0.032 0.000 0.254 530 R C 0.120 176.448 176.300 0.046 0.000 0.918 530 R CA 0.329 56.471 56.100 0.070 0.000 1.069 530 R CB 0.867 31.187 30.300 0.033 0.000 1.194 530 R HN 0.874 nan 8.270 nan 0.000 0.534 531 C N -1.140 118.217 119.300 0.095 0.000 3.306 531 C HA 0.716 5.195 4.460 0.032 0.000 0.335 531 C C -1.274 173.798 174.990 0.137 0.000 1.382 531 C CA -1.191 57.825 59.018 -0.004 0.000 1.254 531 C CB 1.478 29.174 27.740 -0.073 0.000 1.555 531 C HN 0.579 nan 8.230 nan 0.000 0.463 532 H N -3.329 115.732 119.070 -0.014 0.000 2.987 532 H HA 0.781 5.356 4.556 0.032 0.000 0.316 532 H C -3.592 171.446 175.328 -0.483 0.000 1.380 532 H CA -1.503 54.352 56.048 -0.321 0.000 1.160 532 H CB -0.020 29.411 29.762 -0.551 0.000 1.865 532 H HN 0.472 nan 8.280 nan 0.000 0.521 533 P HA 0.119 nan 4.420 nan 0.000 0.266 533 P C 0.489 177.416 177.300 -0.622 0.000 1.195 533 P CA 0.724 63.274 63.100 -0.915 0.000 0.768 533 P CB 0.744 31.307 31.700 -1.895 0.000 0.838 534 A N 4.059 126.638 122.820 -0.402 0.000 2.070 534 A HA -0.129 4.210 4.320 0.032 0.000 0.220 534 A C 1.388 179.048 177.584 0.127 0.000 1.159 534 A CA 1.009 52.999 52.037 -0.078 0.000 0.656 534 A CB -1.138 17.873 19.000 0.018 0.000 0.800 534 A HN 0.809 nan 8.150 nan 0.000 0.453 535 W N -2.914 118.562 121.300 0.293 0.000 3.290 535 W HA 0.349 5.028 4.660 0.031 0.000 0.287 535 W C -0.645 176.233 176.519 0.597 0.000 1.288 535 W CA -1.087 56.504 57.345 0.410 0.000 1.725 535 W CB -0.726 28.967 29.460 0.389 0.000 1.103 535 W HN 0.056 nan 8.180 nan 0.000 0.670 536 F N 3.582 123.645 119.950 0.189 0.000 2.602 536 F HA 0.151 4.697 4.527 0.032 0.000 0.367 536 F C -1.580 174.323 175.800 0.171 0.000 1.126 536 F CA -2.599 55.463 58.000 0.104 0.000 1.321 536 F CB -0.510 38.370 39.000 -0.199 0.000 1.094 536 F HN -0.363 nan 8.300 nan 0.000 0.594 537 P HA -0.038 nan 4.420 nan 0.000 0.262 537 P C -0.500 176.875 177.300 0.124 0.000 1.199 537 P CA -0.017 63.189 63.100 0.176 0.000 0.763 537 P CB 0.263 31.981 31.700 0.030 0.000 0.790 538 K N 3.091 123.581 120.400 0.151 0.000 2.484 538 K HA 0.200 4.539 4.320 0.032 0.000 0.280 538 K C 1.248 177.891 176.600 0.072 0.000 1.013 538 K CA 0.905 57.263 56.287 0.118 0.000 1.029 538 K CB -0.571 32.000 32.500 0.119 0.000 0.902 538 K HN 0.727 nan 8.250 nan 0.000 0.481 539 G N 3.440 112.274 108.800 0.057 0.000 2.179 539 G HA2 -0.272 3.707 3.960 0.032 0.000 0.260 539 G HA3 -0.272 3.707 3.960 0.032 0.000 0.260 539 G C 0.171 175.082 174.900 0.018 0.000 0.977 539 G CA 0.558 45.681 45.100 0.039 0.000 0.641 539 G HN 0.763 nan 8.290 nan 0.000 0.533 540 E N -0.339 119.862 120.200 0.001 0.000 2.812 540 E HA 0.279 4.648 4.350 0.032 0.000 0.211 540 E C 1.297 177.862 176.600 -0.057 0.000 0.986 540 E CA 0.032 56.419 56.400 -0.023 0.000 1.119 540 E CB 0.349 30.032 29.700 -0.029 0.000 1.046 540 E HN 0.462 nan 8.360 nan 0.000 0.474 541 E N 1.488 121.654 120.200 -0.056 0.000 2.051 541 E HA -0.179 4.190 4.350 0.032 0.000 0.192 541 E C 2.088 178.690 176.600 0.003 0.000 0.991 541 E CA 1.452 57.809 56.400 -0.072 0.000 0.799 541 E CB -0.145 29.419 29.700 -0.227 0.000 0.748 541 E HN 0.289 nan 8.360 nan 0.000 0.449 542 A N 1.098 123.941 122.820 0.037 0.000 1.883 542 A HA -0.269 4.070 4.320 0.032 0.000 0.217 542 A C 1.992 179.646 177.584 0.117 0.000 1.186 542 A CA 1.948 54.050 52.037 0.107 0.000 0.624 542 A CB -0.583 18.457 19.000 0.066 0.000 0.822 542 A HN 0.179 nan 8.150 nan 0.000 0.444 543 E N -0.462 119.767 120.200 0.047 0.000 2.072 543 E HA -0.134 4.235 4.350 0.032 0.000 0.191 543 E C 1.884 178.477 176.600 -0.012 0.000 0.985 543 E CA 1.116 57.534 56.400 0.030 0.000 0.801 543 E CB -0.376 29.327 29.700 0.005 0.000 0.750 543 E HN 0.511 nan 8.360 nan 0.000 0.452 544 L N 0.710 121.888 121.223 -0.075 0.000 2.017 544 L HA -0.110 4.249 4.340 0.032 0.000 0.208 544 L C 1.965 178.750 176.870 -0.141 0.000 1.073 544 L CA 1.604 56.342 54.840 -0.170 0.000 0.745 544 L CB -0.290 41.559 42.059 -0.350 0.000 0.894 544 L HN 0.144 nan 8.230 nan 0.000 0.432 545 I N -0.404 120.129 120.570 -0.061 0.000 2.226 545 I HA -0.288 3.901 4.170 0.032 0.000 0.245 545 I C 2.554 178.594 176.117 -0.129 0.000 1.100 545 I CA 1.712 62.981 61.300 -0.052 0.000 1.374 545 I CB -0.394 37.641 38.000 0.058 0.000 1.057 545 I HN 0.469 nan 8.210 nan 0.000 0.413 546 E N 1.130 121.311 120.200 -0.031 0.000 2.110 546 E HA -0.285 4.084 4.350 0.032 0.000 0.193 546 E C 2.096 178.672 176.600 -0.040 0.000 0.988 546 E CA 1.321 57.710 56.400 -0.019 0.000 0.804 546 E CB -0.008 29.811 29.700 0.199 0.000 0.745 546 E HN 0.455 nan 8.360 nan 0.000 0.458 547 E N 0.198 120.373 120.200 -0.041 0.000 2.072 547 E HA -0.164 4.205 4.350 0.032 0.000 0.191 547 E C 2.177 178.725 176.600 -0.086 0.000 0.985 547 E CA 1.042 57.411 56.400 -0.052 0.000 0.801 547 E CB -0.016 29.650 29.700 -0.056 0.000 0.750 547 E HN 0.368 nan 8.360 nan 0.000 0.452 548 I N 0.708 121.207 120.570 -0.119 0.000 2.202 548 I HA -0.278 3.911 4.170 0.032 0.000 0.242 548 I C 2.299 178.321 176.117 -0.157 0.000 1.091 548 I CA 0.901 62.121 61.300 -0.133 0.000 1.368 548 I CB -0.166 37.749 38.000 -0.141 0.000 1.058 548 I HN 0.168 nan 8.210 nan 0.000 0.410 549 I N 0.277 120.731 120.570 -0.193 0.000 2.264 549 I HA -0.317 3.872 4.170 0.032 0.000 0.248 549 I C 2.594 178.592 176.117 -0.199 0.000 1.111 549 I CA 1.252 62.404 61.300 -0.248 0.000 1.382 549 I CB -0.282 37.518 38.000 -0.333 0.000 1.060 549 I HN 0.270 nan 8.210 nan 0.000 0.418 550 Q N 0.694 120.422 119.800 -0.120 0.000 2.167 550 Q HA -0.252 4.107 4.340 0.032 0.000 0.202 550 Q C 2.030 177.977 176.000 -0.088 0.000 0.970 550 Q CA 1.494 57.254 55.803 -0.072 0.000 0.855 550 Q CB -0.154 28.573 28.738 -0.018 0.000 0.911 550 Q HN 0.401 nan 8.270 nan 0.000 0.438 551 Q N -0.851 118.889 119.800 -0.100 0.000 2.124 551 Q HA -0.083 4.276 4.340 0.032 0.000 0.202 551 Q C 1.754 177.669 176.000 -0.143 0.000 0.977 551 Q CA 1.769 57.513 55.803 -0.099 0.000 0.850 551 Q CB -0.291 28.393 28.738 -0.090 0.000 0.901 551 Q HN 0.308 nan 8.270 nan 0.000 0.429 552 V N 0.417 120.208 119.914 -0.204 0.000 2.358 552 V HA -0.238 3.901 4.120 0.032 0.000 0.246 552 V C 2.300 178.229 176.094 -0.274 0.000 1.047 552 V CA 1.678 63.786 62.300 -0.320 0.000 1.035 552 V CB -0.582 30.997 31.823 -0.406 0.000 0.658 552 V HN 0.389 nan 8.190 nan 0.000 0.452 553 L N -0.170 120.932 121.223 -0.201 0.000 2.046 553 L HA -0.191 4.168 4.340 0.032 0.000 0.208 553 L C 2.307 179.127 176.870 -0.084 0.000 1.077 553 L CA 1.581 56.340 54.840 -0.134 0.000 0.747 553 L CB -0.744 41.251 42.059 -0.106 0.000 0.896 553 L HN 0.345 nan 8.230 nan 0.000 0.432 554 D N -0.680 119.674 120.400 -0.076 0.000 2.183 554 D HA -0.104 4.555 4.640 0.032 0.000 0.203 554 D C 2.382 178.654 176.300 -0.046 0.000 0.969 554 D CA 1.022 54.994 54.000 -0.046 0.000 0.842 554 D CB 0.060 40.839 40.800 -0.036 0.000 0.957 554 D HN 0.101 nan 8.370 nan 0.000 0.484 555 S N -0.264 115.393 115.700 -0.072 0.000 2.436 555 S HA -0.035 4.454 4.470 0.032 0.000 0.228 555 S C 1.129 175.706 174.600 -0.037 0.000 1.014 555 S CA 0.463 58.629 58.200 -0.057 0.000 0.950 555 S CB 0.362 63.515 63.200 -0.079 0.000 0.784 555 S HN 0.228 nan 8.310 nan 0.000 0.504 556 K N -0.670 119.699 120.400 -0.052 0.000 4.770 556 K HA -0.190 4.149 4.320 0.032 0.000 0.417 556 K C -0.058 176.606 176.600 0.107 0.000 0.474 556 K CA 1.615 57.908 56.287 0.010 0.000 1.797 556 K CB -0.809 31.703 32.500 0.020 0.000 1.001 556 K HN 0.308 nan 8.250 nan 0.000 0.567 557 N N 0.215 118.969 118.700 0.090 0.000 2.454 557 N HA 0.511 5.270 4.740 0.032 0.000 0.291 557 N C -1.855 173.741 175.510 0.145 0.000 1.079 557 N CA -0.350 52.831 53.050 0.218 0.000 0.893 557 N CB 1.732 40.292 38.487 0.121 0.000 1.512 557 N HN 0.250 nan 8.380 nan 0.000 0.497 558 I N 1.820 122.531 120.570 0.235 0.000 2.752 558 I HA 0.333 4.522 4.170 0.032 0.000 0.295 558 I C -1.140 175.054 176.117 0.128 0.000 1.219 558 I CA -0.739 60.609 61.300 0.079 0.000 1.030 558 I CB 2.001 39.969 38.000 -0.053 0.000 1.259 558 I HN 0.461 nan 8.210 nan 0.000 0.423 559 D N 6.280 126.721 120.400 0.068 0.000 2.437 559 D HA 0.271 4.930 4.640 0.032 0.000 0.259 559 D C 1.111 177.439 176.300 0.046 0.000 1.118 559 D CA -0.417 53.620 54.000 0.061 0.000 1.017 559 D CB 1.490 42.312 40.800 0.037 0.000 1.120 559 D HN 0.557 nan 8.370 nan 0.000 0.541 560 I N -0.250 120.345 120.570 0.041 0.000 2.163 560 I HA -0.280 3.909 4.170 0.032 0.000 0.243 560 I C 2.580 178.712 176.117 0.024 0.000 1.085 560 I CA 1.398 62.718 61.300 0.034 0.000 1.347 560 I CB -0.308 37.712 38.000 0.033 0.000 1.044 560 I HN 0.497 nan 8.210 nan 0.000 0.408 561 K N 1.320 121.733 120.400 0.021 0.000 2.032 561 K HA -0.255 4.084 4.320 0.032 0.000 0.209 561 K C 2.301 178.910 176.600 0.016 0.000 1.048 561 K CA 1.652 57.949 56.287 0.017 0.000 0.927 561 K CB -0.080 32.429 32.500 0.015 0.000 0.712 561 K HN 0.100 nan 8.250 nan 0.000 0.441 562 K N 0.469 120.878 120.400 0.014 0.000 2.097 562 K HA -0.138 4.201 4.320 0.032 0.000 0.205 562 K C 2.170 178.771 176.600 0.002 0.000 1.050 562 K CA 0.964 57.257 56.287 0.009 0.000 0.938 562 K CB -0.074 32.429 32.500 0.005 0.000 0.718 562 K HN 0.137 nan 8.250 nan 0.000 0.442 563 L N 1.578 122.799 121.223 -0.002 0.000 2.093 563 L HA -0.103 4.256 4.340 0.032 0.000 0.208 563 L C 2.217 179.084 176.870 -0.006 0.000 1.085 563 L CA 1.432 56.262 54.840 -0.016 0.000 0.755 563 L CB -0.309 41.736 42.059 -0.024 0.000 0.904 563 L HN 0.059 nan 8.230 nan 0.000 0.435 564 R N -0.492 120.013 120.500 0.008 0.000 2.083 564 R HA -0.242 4.117 4.340 0.032 0.000 0.237 564 R C 2.199 178.505 176.300 0.011 0.000 1.137 564 R CA 1.688 57.795 56.100 0.011 0.000 0.951 564 R CB -0.348 29.958 30.300 0.010 0.000 0.851 564 R HN 0.455 nan 8.270 nan 0.000 0.434 565 E N 0.976 121.193 120.200 0.027 0.000 2.031 565 E HA -0.222 4.147 4.350 0.032 0.000 0.193 565 E C 1.690 178.329 176.600 0.066 0.000 0.994 565 E CA 1.659 58.103 56.400 0.072 0.000 0.800 565 E CB -0.045 29.695 29.700 0.066 0.000 0.752 565 E HN 0.126 nan 8.360 nan 0.000 0.447 566 E N -0.020 120.190 120.200 0.016 0.000 2.077 566 E HA -0.100 4.269 4.350 0.032 0.000 0.193 566 E C 1.872 178.459 176.600 -0.021 0.000 0.989 566 E CA 1.495 57.889 56.400 -0.009 0.000 0.800 566 E CB -0.565 29.119 29.700 -0.026 0.000 0.746 566 E HN 0.415 nan 8.360 nan 0.000 0.452 567 A N 0.513 123.315 122.820 -0.030 0.000 1.898 567 A HA -0.053 4.286 4.320 0.032 0.000 0.216 567 A C 2.346 179.881 177.584 -0.081 0.000 1.181 567 A CA 1.859 53.856 52.037 -0.067 0.000 0.620 567 A CB -0.773 18.197 19.000 -0.050 0.000 0.819 567 A HN 0.291 nan 8.150 nan 0.000 0.442 568 A N -0.002 122.802 122.820 -0.027 0.000 1.933 568 A HA -0.058 4.281 4.320 0.032 0.000 0.218 568 A C 2.095 179.731 177.584 0.087 0.000 1.175 568 A CA 1.428 53.452 52.037 -0.022 0.000 0.628 568 A CB -0.600 18.329 19.000 -0.118 0.000 0.814 568 A HN 0.500 nan 8.150 nan 0.000 0.444 569 I N -0.808 119.850 120.570 0.146 0.000 2.163 569 I HA -0.334 3.855 4.170 0.032 0.000 0.243 569 I C 2.721 178.849 176.117 0.019 0.000 1.085 569 I CA 1.742 63.094 61.300 0.086 0.000 1.347 569 I CB -0.372 37.565 38.000 -0.104 0.000 1.044 569 I HN 0.354 nan 8.210 nan 0.000 0.408 570 M N -0.389 119.190 119.600 -0.035 0.000 2.117 570 M HA -0.237 4.262 4.480 0.032 0.000 0.262 570 M C 2.423 178.632 176.300 -0.153 0.000 1.065 570 M CA 1.956 57.215 55.300 -0.068 0.000 1.114 570 M CB -0.328 32.208 32.600 -0.107 0.000 1.361 570 M HN 0.203 nan 8.290 nan 0.000 0.408 571 M N -0.324 119.099 119.600 -0.295 0.000 2.159 571 M HA -0.150 4.349 4.480 0.032 0.000 0.263 571 M C 2.356 178.425 176.300 -0.386 0.000 1.063 571 M CA 1.829 56.770 55.300 -0.597 0.000 1.110 571 M CB -0.522 31.356 32.600 -1.203 0.000 1.374 571 M HN 0.386 nan 8.290 nan 0.000 0.411 572 S N -0.854 114.811 115.700 -0.058 0.000 2.453 572 S HA -0.082 4.407 4.470 0.032 0.000 0.231 572 S C 1.718 176.397 174.600 0.131 0.000 1.005 572 S CA 0.702 59.033 58.200 0.217 0.000 0.949 572 S CB -0.735 62.658 63.200 0.323 0.000 0.774 572 S HN 0.556 nan 8.310 nan 0.000 0.510 573 C N 1.650 120.996 119.300 0.077 0.000 2.618 573 C HA 0.367 4.846 4.460 0.032 0.000 0.264 573 C C 1.278 176.298 174.990 0.050 0.000 1.334 573 C CA -0.604 58.465 59.018 0.084 0.000 1.731 573 C CB -0.895 26.922 27.740 0.129 0.000 1.852 573 C HN 0.434 nan 8.230 nan 0.000 0.566 574 K N 1.172 121.579 120.400 0.012 0.000 2.155 574 K HA 0.582 4.921 4.320 0.032 0.000 0.237 574 K C 0.573 177.202 176.600 0.049 0.000 1.040 574 K CA 0.741 57.032 56.287 0.007 0.000 0.912 574 K CB -0.033 32.434 32.500 -0.056 0.000 1.137 574 K HN 0.417 nan 8.250 nan 0.000 0.498 575 G N -0.121 108.708 108.800 0.050 0.000 2.612 575 G HA2 -0.122 3.857 3.960 0.032 0.000 0.686 575 G HA3 -0.122 3.857 3.960 0.032 0.000 0.686 575 G C -0.787 174.148 174.900 0.059 0.000 1.274 575 G CA -0.579 44.558 45.100 0.063 0.000 0.849 575 G HN 0.460 nan 8.290 nan 0.000 0.595 582 H N 0.483 119.562 119.070 0.014 0.000 2.707 582 H HA 0.252 4.829 4.556 0.035 0.000 0.359 582 H C 0.023 175.360 175.328 0.015 0.000 1.113 582 H CA -0.576 55.483 56.048 0.019 0.000 1.422 582 H CB 0.866 30.644 29.762 0.027 0.000 1.443 582 H HN 0.120 nan 8.280 nan 0.000 0.591 583 L N 3.047 124.356 121.223 0.143 0.000 2.416 583 L HA 0.123 4.482 4.340 0.032 0.000 0.272 583 L C 0.932 177.843 176.870 0.068 0.000 1.161 583 L CA 0.030 54.915 54.840 0.075 0.000 0.845 583 L CB 0.364 42.448 42.059 0.042 0.000 1.119 583 L HN 0.519 nan 8.230 nan 0.000 0.464 584 R N 1.763 122.292 120.500 0.048 0.000 2.774 584 R HA 0.012 4.371 4.340 0.032 0.000 0.269 584 R C 1.073 177.390 176.300 0.028 0.000 1.068 584 R CA -0.559 55.564 56.100 0.038 0.000 1.180 584 R CB 0.383 30.699 30.300 0.027 0.000 1.077 584 R HN 0.559 nan 8.270 nan 0.000 0.513 585 N N 1.505 120.221 118.700 0.026 0.000 2.223 585 N HA -0.172 4.587 4.740 0.032 0.000 0.185 585 N C 1.069 176.587 175.510 0.013 0.000 1.016 585 N CA 1.525 54.587 53.050 0.021 0.000 0.863 585 N CB -0.248 38.253 38.487 0.023 0.000 0.983 585 N HN 0.620 nan 8.380 nan 0.000 0.429 586 D N 0.745 121.151 120.400 0.010 0.000 2.178 586 D HA -0.142 4.517 4.640 0.032 0.000 0.202 586 D C 1.316 177.614 176.300 -0.004 0.000 0.974 586 D CA 0.969 54.970 54.000 0.002 0.000 0.841 586 D CB -0.507 40.294 40.800 0.001 0.000 0.953 586 D HN 0.317 nan 8.370 nan 0.000 0.478 587 E N 0.155 120.355 120.200 0.001 0.000 2.106 587 E HA -0.031 4.338 4.350 0.032 0.000 0.192 587 E C 2.416 179.011 176.600 -0.009 0.000 0.984 587 E CA 0.521 56.919 56.400 -0.004 0.000 0.806 587 E CB 0.018 29.722 29.700 0.006 0.000 0.750 587 E HN 0.370 nan 8.360 nan 0.000 0.458 588 I N 1.062 121.631 120.570 -0.003 0.000 2.252 588 I HA -0.243 3.946 4.170 0.032 0.000 0.245 588 I C 2.306 178.409 176.117 -0.024 0.000 1.102 588 I CA 0.880 62.175 61.300 -0.008 0.000 1.385 588 I CB -0.149 37.853 38.000 0.003 0.000 1.064 588 I HN -0.015 nan 8.210 nan 0.000 0.414 589 K N 1.035 121.423 120.400 -0.020 0.000 2.057 589 K HA -0.077 4.262 4.320 0.032 0.000 0.206 589 K C 2.253 178.824 176.600 -0.049 0.000 1.050 589 K CA 1.486 57.753 56.287 -0.033 0.000 0.935 589 K CB -0.369 32.121 32.500 -0.017 0.000 0.715 589 K HN 0.290 nan 8.250 nan 0.000 0.439 590 A N 1.833 124.630 122.820 -0.040 0.000 1.902 590 A HA -0.145 4.194 4.320 0.032 0.000 0.217 590 A C 2.254 179.803 177.584 -0.058 0.000 1.181 590 A CA 1.177 53.186 52.037 -0.047 0.000 0.623 590 A CB -0.665 18.311 19.000 -0.039 0.000 0.818 590 A HN 0.263 nan 8.150 nan 0.000 0.443 591 L N -0.488 120.704 121.223 -0.052 0.000 2.017 591 L HA -0.160 4.199 4.340 0.032 0.000 0.208 591 L C 2.466 179.287 176.870 -0.082 0.000 1.073 591 L CA 1.443 56.248 54.840 -0.059 0.000 0.745 591 L CB -0.244 41.789 42.059 -0.044 0.000 0.894 591 L HN 0.432 nan 8.230 nan 0.000 0.432 592 L N -0.390 120.778 121.223 -0.092 0.000 2.046 592 L HA -0.268 4.091 4.340 0.032 0.000 0.208 592 L C 2.186 178.966 176.870 -0.150 0.000 1.077 592 L CA 1.841 56.599 54.840 -0.136 0.000 0.747 592 L CB -0.636 41.335 42.059 -0.147 0.000 0.896 592 L HN 0.396 nan 8.230 nan 0.000 0.432 593 D N -0.323 120.003 120.400 -0.124 0.000 2.117 593 D HA -0.198 4.461 4.640 0.032 0.000 0.198 593 D C 1.730 177.969 176.300 -0.101 0.000 0.982 593 D CA 1.092 55.021 54.000 -0.118 0.000 0.828 593 D CB 0.193 40.936 40.800 -0.095 0.000 0.967 593 D HN 0.175 nan 8.370 nan 0.000 0.464 594 D N -0.148 120.200 120.400 -0.087 0.000 2.097 594 D HA -0.130 4.529 4.640 0.032 0.000 0.197 594 D C 2.057 178.311 176.300 -0.077 0.000 0.984 594 D CA 0.448 54.403 54.000 -0.075 0.000 0.826 594 D CB -0.408 40.351 40.800 -0.069 0.000 0.973 594 D HN 0.221 nan 8.370 nan 0.000 0.460 595 L N 1.161 122.328 121.223 -0.093 0.000 2.017 595 L HA -0.108 4.251 4.340 0.032 0.000 0.208 595 L C 2.218 179.017 176.870 -0.118 0.000 1.073 595 L CA 1.661 56.441 54.840 -0.101 0.000 0.745 595 L CB -0.408 41.575 42.059 -0.128 0.000 0.894 595 L HN -0.132 nan 8.230 nan 0.000 0.432 596 R N -0.613 119.800 120.500 -0.144 0.000 2.159 596 R HA -0.118 4.241 4.340 0.032 0.000 0.237 596 R C 1.927 178.172 176.300 -0.093 0.000 1.131 596 R CA 1.335 57.347 56.100 -0.148 0.000 0.982 596 R CB -0.223 29.973 30.300 -0.174 0.000 0.868 596 R HN 0.670 nan 8.270 nan 0.000 0.453 597 S N -0.680 114.975 115.700 -0.076 0.000 2.701 597 S HA -0.014 4.475 4.470 0.032 0.000 0.220 597 S C 0.666 175.248 174.600 -0.030 0.000 0.954 597 S CA 0.067 58.236 58.200 -0.051 0.000 0.936 597 S CB -0.140 63.030 63.200 -0.050 0.000 0.777 597 S HN 0.347 nan 8.310 nan 0.000 0.518 598 T N -0.934 113.605 114.554 -0.026 0.000 2.897 598 T HA 0.479 4.848 4.350 0.032 0.000 0.278 598 T C 1.293 176.004 174.700 0.018 0.000 0.981 598 T CA -0.101 62.002 62.100 0.005 0.000 0.973 598 T CB 1.364 70.243 68.868 0.018 0.000 1.092 598 T HN 0.217 nan 8.240 nan 0.000 0.543 599 S N -0.731 114.995 115.700 0.044 0.000 2.453 599 S HA 0.015 4.504 4.470 0.032 0.000 0.231 599 S C 0.379 175.014 174.600 0.057 0.000 1.005 599 S CA 0.748 58.977 58.200 0.050 0.000 0.949 599 S CB -0.385 62.854 63.200 0.064 0.000 0.774 599 S HN 0.841 nan 8.310 nan 0.000 0.510 600 D N 0.829 121.263 120.400 0.057 0.000 2.381 600 D HA 0.403 5.062 4.640 0.032 0.000 0.245 600 D C -2.599 173.736 176.300 0.058 0.000 1.297 600 D CA -2.010 52.038 54.000 0.081 0.000 0.931 600 D CB 1.662 42.505 40.800 0.072 0.000 1.334 600 D HN -0.090 nan 8.370 nan 0.000 0.535 601 P HA -0.003 nan 4.420 nan 0.000 0.222 601 P C 1.013 178.189 177.300 -0.206 0.000 1.147 601 P CA 0.752 63.767 63.100 -0.141 0.000 0.790 601 P CB 0.083 31.619 31.700 -0.272 0.000 0.780 602 F N -1.661 118.294 119.950 0.009 0.000 2.569 602 F HA 0.104 4.651 4.527 0.033 0.000 0.295 602 F C 0.841 176.654 175.800 0.022 0.000 1.115 602 F CA 0.827 58.843 58.000 0.026 0.000 1.450 602 F CB -0.222 38.799 39.000 0.036 0.000 1.107 602 F HN -0.276 nan 8.300 nan 0.000 0.563 603 T N 0.109 114.758 114.554 0.159 0.000 2.886 603 T HA 0.364 4.733 4.350 0.032 0.000 0.292 603 T C -0.644 174.070 174.700 0.024 0.000 1.012 603 T CA -1.040 61.115 62.100 0.091 0.000 0.982 603 T CB 1.534 70.449 68.868 0.079 0.000 1.018 603 T HN 0.150 nan 8.240 nan 0.000 0.451 604 C N 2.685 121.997 119.300 0.019 0.000 2.480 604 C HA 0.535 5.014 4.460 0.032 0.000 0.358 604 C C -1.186 173.744 174.990 -0.100 0.000 1.309 604 C CA -1.680 57.329 59.018 -0.014 0.000 2.465 604 C CB 0.366 28.135 27.740 0.049 0.000 2.379 604 C HN 0.587 nan 8.230 nan 0.000 0.642 605 P HA -0.076 nan 4.420 nan 0.000 0.221 605 P C 0.707 177.794 177.300 -0.354 0.000 1.145 605 P CA 1.725 64.551 63.100 -0.458 0.000 0.795 605 P CB -0.244 31.111 31.700 -0.576 0.000 0.775 606 H N -2.579 116.433 119.070 -0.097 0.000 2.539 606 H HA 0.307 4.881 4.556 0.031 0.000 0.269 606 H C 1.468 176.776 175.328 -0.035 0.000 0.980 606 H CA 0.794 56.812 56.048 -0.050 0.000 1.152 606 H CB -0.207 29.544 29.762 -0.018 0.000 1.407 606 H HN 0.086 nan 8.280 nan 0.000 0.564 607 G N 0.628 109.451 108.800 0.039 0.000 2.157 607 G HA2 -0.283 3.696 3.960 0.032 0.000 0.239 607 G HA3 -0.283 3.696 3.960 0.032 0.000 0.239 607 G C 0.254 175.184 174.900 0.050 0.000 0.982 607 G CA -0.250 44.867 45.100 0.029 0.000 0.650 607 G HN 0.337 nan 8.290 nan 0.000 0.527 608 R N 0.541 121.083 120.500 0.069 0.000 2.532 608 R HA 0.516 4.875 4.340 0.032 0.000 0.272 608 R C -2.607 173.738 176.300 0.075 0.000 1.032 608 R CA -1.948 54.193 56.100 0.069 0.000 1.089 608 R CB 0.628 30.972 30.300 0.073 0.000 1.098 608 R HN 0.054 nan 8.270 nan 0.000 0.526 609 P HA 0.039 nan 4.420 nan 0.000 0.268 609 P C -0.018 177.341 177.300 0.099 0.000 1.204 609 P CA 0.386 63.548 63.100 0.103 0.000 0.768 609 P CB 0.508 32.267 31.700 0.099 0.000 0.842 610 I N 2.283 122.910 120.570 0.095 0.000 3.081 610 I HA 0.121 4.310 4.170 0.032 0.000 0.274 610 I C 0.823 176.977 176.117 0.062 0.000 1.178 610 I CA 0.724 62.062 61.300 0.064 0.000 1.460 610 I CB 0.163 38.172 38.000 0.015 0.000 1.137 610 I HN 0.218 nan 8.210 nan 0.000 0.443 611 I N 1.767 122.387 120.570 0.083 0.000 2.498 611 I HA 0.313 4.502 4.170 0.032 0.000 0.290 611 I C -0.882 175.334 176.117 0.164 0.000 1.032 611 I CA -0.741 60.615 61.300 0.094 0.000 1.073 611 I CB 2.825 40.815 38.000 -0.017 0.000 1.251 611 I HN -0.166 nan 8.210 nan 0.000 0.426 612 I N 5.165 125.785 120.570 0.082 0.000 2.312 612 I HA 0.236 4.425 4.170 0.032 0.000 0.290 612 I C -0.379 175.706 176.117 -0.053 0.000 1.008 612 I CA -0.339 60.959 61.300 -0.003 0.000 1.226 612 I CB 0.738 38.665 38.000 -0.123 0.000 1.371 612 I HN 0.540 nan 8.210 nan 0.000 0.468 613 H N 6.570 125.569 119.070 -0.119 0.000 2.511 613 H HA 0.429 5.003 4.556 0.030 0.000 0.328 613 H C -0.904 174.296 175.328 -0.214 0.000 1.044 613 H CA -0.402 55.520 56.048 -0.210 0.000 1.212 613 H CB 0.629 30.392 29.762 0.002 0.000 1.428 613 H HN 0.345 nan 8.280 nan 0.000 0.483 614 H N 3.424 122.251 119.070 -0.404 0.000 2.641 614 H HA 0.218 4.791 4.556 0.029 0.000 0.295 614 H C 0.312 175.279 175.328 -0.602 0.000 1.070 614 H CA -0.321 55.486 56.048 -0.401 0.000 1.257 614 H CB 0.553 30.215 29.762 -0.168 0.000 1.393 614 H HN 0.731 nan 8.280 nan 0.000 0.464 615 S N 1.826 117.201 115.700 -0.542 0.000 2.608 615 S HA 0.033 4.522 4.470 0.032 0.000 0.261 615 S C 1.326 175.897 174.600 -0.047 0.000 1.314 615 S CA -0.180 57.812 58.200 -0.347 0.000 0.992 615 S CB 0.951 64.070 63.200 -0.134 0.000 0.935 615 S HN 0.529 nan 8.310 nan 0.000 0.564 616 T N 0.624 115.212 114.554 0.056 0.000 2.665 616 T HA -0.191 4.178 4.350 0.032 0.000 0.268 616 T C 1.358 176.105 174.700 0.078 0.000 1.035 616 T CA 2.207 64.356 62.100 0.081 0.000 1.151 616 T CB -0.881 68.051 68.868 0.108 0.000 0.862 616 T HN 0.712 nan 8.240 nan 0.000 0.438 617 Y N 1.883 122.179 120.300 -0.006 0.000 2.128 617 Y HA -0.174 4.395 4.550 0.031 0.000 0.284 617 Y C 2.417 178.298 175.900 -0.031 0.000 1.154 617 Y CA 1.681 59.774 58.100 -0.012 0.000 1.149 617 Y CB -0.263 38.189 38.460 -0.013 0.000 0.976 617 Y HN 0.276 nan 8.280 nan 0.000 0.505 618 E N -0.271 119.968 120.200 0.065 0.000 2.110 618 E HA -0.233 4.136 4.350 0.032 0.000 0.193 618 E C 2.183 178.692 176.600 -0.152 0.000 0.988 618 E CA 1.661 58.025 56.400 -0.061 0.000 0.804 618 E CB -0.202 29.487 29.700 -0.018 0.000 0.745 618 E HN 0.584 nan 8.360 nan 0.000 0.458 619 M N 0.263 119.820 119.600 -0.072 0.000 2.132 619 M HA -0.159 4.340 4.480 0.032 0.000 0.263 619 M C 2.043 178.380 176.300 0.061 0.000 1.065 619 M CA 1.381 56.689 55.300 0.013 0.000 1.122 619 M CB -0.206 32.464 32.600 0.116 0.000 1.365 619 M HN 0.053 nan 8.290 nan 0.000 0.411 620 E N 0.297 120.481 120.200 -0.027 0.000 2.085 620 E HA -0.180 4.189 4.350 0.032 0.000 0.194 620 E C 2.101 178.626 176.600 -0.124 0.000 0.994 620 E CA 0.986 57.356 56.400 -0.051 0.000 0.801 620 E CB 0.024 29.659 29.700 -0.109 0.000 0.743 620 E HN 0.342 nan 8.360 nan 0.000 0.453 621 K N 0.309 120.550 120.400 -0.265 0.000 2.026 621 K HA -0.107 4.232 4.320 0.032 0.000 0.208 621 K C 2.180 178.646 176.600 -0.223 0.000 1.048 621 K CA 1.120 57.248 56.287 -0.265 0.000 0.929 621 K CB -0.282 32.015 32.500 -0.337 0.000 0.713 621 K HN 0.210 nan 8.250 nan 0.000 0.439 622 M N -0.342 119.083 119.600 -0.292 0.000 2.106 622 M HA -0.176 4.323 4.480 0.032 0.000 0.259 622 M C 1.345 177.310 176.300 -0.558 0.000 1.068 622 M CA 1.774 56.784 55.300 -0.482 0.000 1.100 622 M CB -0.273 31.893 32.600 -0.723 0.000 1.351 622 M HN -0.005 nan 8.290 nan 0.000 0.404 623 F N 0.108 119.991 119.950 -0.113 0.000 2.660 623 F HA 0.195 4.740 4.527 0.031 0.000 0.302 623 F C 0.604 176.357 175.800 -0.079 0.000 1.103 623 F CA -0.081 57.868 58.000 -0.086 0.000 1.340 623 F CB -0.297 38.659 39.000 -0.074 0.000 1.048 623 F HN 0.025 nan 8.300 nan 0.000 0.551 624 K N -0.036 120.364 120.400 -0.001 0.000 3.035 624 K HA -0.235 4.104 4.320 0.032 0.000 0.262 624 K C 0.367 176.966 176.600 -0.001 0.000 1.024 624 K CA 0.090 56.363 56.287 -0.024 0.000 0.748 624 K CB -1.036 31.449 32.500 -0.025 0.000 1.247 624 K HN 0.126 nan 8.250 nan 0.000 0.482 625 R N 0.000 120.507 120.500 0.011 0.000 2.786 625 R HA 0.000 4.359 4.340 0.032 0.000 0.208 625 R CA 0.000 56.102 56.100 0.003 0.000 0.921 625 R CB 0.000 30.305 30.300 0.008 0.000 0.687 625 R HN 0.000 nan 8.270 nan 0.000 0.535