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 2psq_1_B DATA FIRST_RESID 467 DATA SEQUENCE ELPEDPKWEF PRDKLTLGKP LGEGCFGQVV MAEAVGIDXX XPKEAVTVAV DATA SEQUENCE KMLKDDATEK DLSDLVSEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL RARRPPGXXX XXXXXXXXEE QMTFKDLVSC TYQLARGMEY DATA SEQUENCE LASQKCIHRD LAARNVLVTE NNVMKIADFG LARDINNIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRVYTHQSDV WSFGVLMWEI FTLGGSPYPG IPVEELFKLL DATA SEQUENCE KEGHRMDKPA NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRILTLTTN 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 467 E HA 0.000 nan 4.350 nan 0.000 0.291 467 E C 0.000 176.597 176.600 -0.006 0.000 1.382 467 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 467 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 468 L N 3.536 124.756 121.223 -0.006 0.000 2.341 468 L HA 0.485 4.825 4.340 0.001 0.000 0.278 468 L C -2.440 174.433 176.870 0.005 0.000 1.005 468 L CA -1.764 53.075 54.840 -0.002 0.000 0.818 468 L CB 1.638 43.695 42.059 -0.004 0.000 1.259 468 L HN -0.205 nan 8.230 nan 0.000 0.418 469 P HA 0.146 nan 4.420 nan 0.000 0.274 469 P C -0.981 176.336 177.300 0.028 0.000 1.231 469 P CA -0.450 62.660 63.100 0.017 0.000 0.790 469 P CB 0.706 32.416 31.700 0.018 0.000 0.951 470 E N 1.047 121.267 120.200 0.032 0.000 2.266 470 E HA 0.164 4.515 4.350 0.001 0.000 0.277 470 E C -0.898 175.742 176.600 0.067 0.000 1.018 470 E CA -0.423 56.006 56.400 0.048 0.000 0.840 470 E CB 0.593 30.315 29.700 0.038 0.000 1.082 470 E HN 0.264 nan 8.360 nan 0.000 0.395 471 D N 5.111 125.573 120.400 0.104 0.000 2.432 471 D HA 0.240 4.881 4.640 0.001 0.000 0.265 471 D C -2.036 174.353 176.300 0.149 0.000 1.160 471 D CA -2.395 51.693 54.000 0.146 0.000 0.911 471 D CB 1.441 42.374 40.800 0.222 0.000 1.052 471 D HN 0.209 nan 8.370 nan 0.000 0.508 472 P HA -0.234 nan 4.420 nan 0.000 0.220 472 P C 0.951 178.256 177.300 0.009 0.000 1.155 472 P CA 1.718 64.843 63.100 0.043 0.000 0.880 472 P CB 0.095 31.805 31.700 0.018 0.000 0.790 473 K N -2.761 117.616 120.400 -0.038 0.000 2.551 473 K HA -0.047 4.273 4.320 0.001 0.000 0.192 473 K C 0.896 177.217 176.600 -0.466 0.000 1.027 473 K CA 0.746 56.885 56.287 -0.246 0.000 1.059 473 K CB -0.642 31.667 32.500 -0.318 0.000 0.831 473 K HN 0.314 nan 8.250 nan 0.000 0.508 474 W N 0.702 122.031 121.300 0.048 0.000 2.926 474 W HA 0.204 4.865 4.660 0.001 0.000 0.221 474 W C -0.182 176.396 176.519 0.098 0.000 1.030 474 W CA -0.655 56.725 57.345 0.059 0.000 1.330 474 W CB 0.643 30.126 29.460 0.038 0.000 0.787 474 W HN -0.027 nan 8.180 nan 0.000 0.736 475 E N 1.576 121.949 120.200 0.288 0.000 2.452 475 E HA 0.071 4.422 4.350 0.001 0.000 0.261 475 E C -1.140 175.623 176.600 0.272 0.000 0.987 475 E CA 0.425 56.963 56.400 0.230 0.000 0.926 475 E CB 0.149 29.930 29.700 0.134 0.000 0.934 475 E HN -0.049 nan 8.360 nan 0.000 0.452 476 F N 5.395 125.406 119.950 0.102 0.000 2.547 476 F HA 0.461 4.988 4.527 0.001 0.000 0.316 476 F C -2.325 173.520 175.800 0.076 0.000 1.121 476 F CA -2.721 55.331 58.000 0.085 0.000 0.911 476 F CB 1.740 40.801 39.000 0.102 0.000 1.179 476 F HN 0.389 nan 8.300 nan 0.000 0.443 477 P HA 0.177 nan 4.420 nan 0.000 0.263 477 P C 0.150 177.290 177.300 -0.267 0.000 1.195 477 P CA 0.261 63.116 63.100 -0.407 0.000 0.762 477 P CB 0.650 32.067 31.700 -0.472 0.000 0.799 478 R N 2.727 123.204 120.500 -0.037 0.000 2.096 478 R HA -0.132 4.209 4.340 0.001 0.000 0.235 478 R C 1.663 177.997 176.300 0.056 0.000 1.127 478 R CA 1.708 57.865 56.100 0.096 0.000 0.968 478 R CB -0.431 29.929 30.300 0.100 0.000 0.861 478 R HN 0.644 nan 8.270 nan 0.000 0.440 479 D N 0.586 120.976 120.400 -0.017 0.000 2.309 479 D HA -0.167 4.473 4.640 0.001 0.000 0.212 479 D C 0.815 177.104 176.300 -0.019 0.000 0.968 479 D CA 0.885 54.877 54.000 -0.013 0.000 0.882 479 D CB -0.023 40.757 40.800 -0.034 0.000 0.918 479 D HN 0.051 nan 8.370 nan 0.000 0.503 480 K N 0.012 120.362 120.400 -0.082 0.000 2.437 480 K HA 0.186 4.507 4.320 0.001 0.000 0.198 480 K C 0.148 176.872 176.600 0.207 0.000 1.024 480 K CA -0.305 55.953 56.287 -0.048 0.000 1.148 480 K CB 0.399 32.678 32.500 -0.368 0.000 0.860 480 K HN 0.221 nan 8.250 nan 0.000 0.515 481 L N 0.344 121.690 121.223 0.205 0.000 2.381 481 L HA 0.309 4.650 4.340 0.001 0.000 0.274 481 L C -1.028 175.901 176.870 0.098 0.000 0.988 481 L CA -0.030 54.950 54.840 0.233 0.000 0.824 481 L CB 2.201 44.445 42.059 0.308 0.000 1.263 481 L HN -0.160 nan 8.230 nan 0.000 0.410 482 T N 6.114 120.695 114.554 0.046 0.000 2.788 482 T HA 0.485 4.835 4.350 0.001 0.000 0.296 482 T C -0.082 174.595 174.700 -0.039 0.000 1.009 482 T CA -0.361 61.743 62.100 0.006 0.000 0.949 482 T CB 0.353 69.224 68.868 0.003 0.000 0.946 482 T HN 0.397 nan 8.240 nan 0.000 0.453 483 L N 3.124 124.314 121.223 -0.056 0.000 2.410 483 L HA 0.487 4.827 4.340 0.001 0.000 0.273 483 L C 1.259 178.086 176.870 -0.071 0.000 1.152 483 L CA -0.234 54.549 54.840 -0.095 0.000 0.855 483 L CB 0.230 42.222 42.059 -0.111 0.000 1.129 483 L HN 0.724 nan 8.230 nan 0.000 0.463 484 G N 2.864 111.613 108.800 -0.086 0.000 2.890 484 G HA2 0.402 4.362 3.960 0.001 0.000 0.189 484 G HA3 0.402 4.362 3.960 0.001 0.000 0.189 484 G C -0.676 174.189 174.900 -0.057 0.000 1.342 484 G CA -0.719 44.339 45.100 -0.071 0.000 1.026 484 G HN 0.664 nan 8.290 nan 0.000 0.579 485 K N 0.966 121.337 120.400 -0.048 0.000 2.202 485 K HA 0.402 4.723 4.320 0.001 0.000 0.264 485 K C -2.442 174.143 176.600 -0.024 0.000 1.010 485 K CA -1.152 55.117 56.287 -0.029 0.000 0.940 485 K CB 1.103 33.593 32.500 -0.017 0.000 0.983 485 K HN 0.188 nan 8.250 nan 0.000 0.475 486 P HA -0.004 nan 4.420 nan 0.000 0.269 486 P C -0.851 176.456 177.300 0.012 0.000 1.215 486 P CA -0.036 63.061 63.100 -0.006 0.000 0.780 486 P CB 0.546 32.242 31.700 -0.006 0.000 0.898 487 L N 1.428 122.663 121.223 0.021 0.000 2.381 487 L HA 0.660 5.001 4.340 0.001 0.000 0.274 487 L C 0.767 177.654 176.870 0.029 0.000 0.988 487 L CA -0.314 54.552 54.840 0.044 0.000 0.824 487 L CB 1.531 43.636 42.059 0.077 0.000 1.263 487 L HN 0.799 nan 8.230 nan 0.000 0.410 488 G N 1.952 110.767 108.800 0.025 0.000 2.710 488 G HA2 -0.213 3.747 3.960 0.001 0.000 0.668 488 G HA3 -0.213 3.747 3.960 0.001 0.000 0.668 488 G C 0.169 175.063 174.900 -0.010 0.000 1.320 488 G CA 0.175 45.282 45.100 0.012 0.000 0.860 488 G HN 0.785 nan 8.290 nan 0.000 0.538 489 E N 0.010 120.193 120.200 -0.029 0.000 2.208 489 E HA 0.239 4.589 4.350 0.001 0.000 0.193 489 E C 1.894 178.439 176.600 -0.090 0.000 0.988 489 E CA 1.162 57.527 56.400 -0.059 0.000 0.828 489 E CB -0.533 29.122 29.700 -0.076 0.000 0.763 489 E HN 2.349 nan 8.360 nan 0.000 0.478 490 G N 0.181 108.924 108.800 -0.095 0.000 2.272 490 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 490 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 490 G C 0.614 175.398 174.900 -0.193 0.000 1.067 490 G CA 0.304 45.342 45.100 -0.103 0.000 0.902 490 G HN 0.390 nan 8.290 nan 0.000 0.500 491 C N -1.226 117.836 119.300 -0.396 0.000 2.505 491 C HA 0.281 4.742 4.460 0.001 0.000 0.279 491 C C 1.866 176.480 174.990 -0.628 0.000 1.316 491 C CA 1.232 59.844 59.018 -0.676 0.000 1.720 491 C CB -0.756 26.218 27.740 -1.276 0.000 2.050 491 C HN 0.555 nan 8.230 nan 0.000 0.493 492 F N 1.043 120.995 119.950 0.004 0.000 2.639 492 F HA 0.507 5.035 4.527 0.000 0.000 0.302 492 F C 1.084 176.888 175.800 0.006 0.000 1.097 492 F CA 0.089 58.090 58.000 0.002 0.000 1.294 492 F CB -0.547 38.450 39.000 -0.005 0.000 1.027 492 F HN 0.302 nan 8.300 nan 0.000 0.550 493 G N 0.084 108.936 108.800 0.087 0.000 2.313 493 G HA2 0.319 4.279 3.960 0.001 0.000 0.296 493 G HA3 0.319 4.279 3.960 0.001 0.000 0.296 493 G C -2.098 172.823 174.900 0.035 0.000 1.356 493 G CA -0.978 44.166 45.100 0.073 0.000 0.833 493 G HN -0.030 nan 8.290 nan 0.000 0.552 494 Q N 0.045 119.870 119.800 0.041 0.000 2.339 494 Q HA 0.629 4.969 4.340 0.001 0.000 0.268 494 Q C -1.344 174.672 176.000 0.027 0.000 1.027 494 Q CA -0.622 55.197 55.803 0.027 0.000 0.759 494 Q CB 1.902 30.660 28.738 0.033 0.000 1.244 494 Q HN 0.479 nan 8.270 nan 0.000 0.464 495 V N 4.668 124.592 119.914 0.016 0.000 2.540 495 V HA 0.611 4.731 4.120 0.001 0.000 0.302 495 V C -0.239 175.853 176.094 -0.004 0.000 1.035 495 V CA -0.680 61.628 62.300 0.012 0.000 0.873 495 V CB 1.564 33.406 31.823 0.032 0.000 0.992 495 V HN 0.639 nan 8.190 nan 0.000 0.428 496 V N 2.162 122.056 119.914 -0.032 0.000 2.962 496 V HA 0.683 4.804 4.120 0.001 0.000 0.313 496 V C -0.270 175.782 176.094 -0.070 0.000 1.099 496 V CA -0.971 61.300 62.300 -0.049 0.000 0.971 496 V CB 2.005 33.782 31.823 -0.076 0.000 1.028 496 V HN 0.885 nan 8.190 nan 0.000 0.430 497 M N 2.615 122.164 119.600 -0.085 0.000 2.228 497 M HA 0.734 5.215 4.480 0.001 0.000 0.326 497 M C -0.089 176.108 176.300 -0.172 0.000 1.122 497 M CA 0.402 55.600 55.300 -0.170 0.000 1.161 497 M CB 1.163 33.635 32.600 -0.212 0.000 1.437 497 M HN 1.353 nan 8.290 nan 0.000 0.465 498 A N 2.580 125.276 122.820 -0.207 0.000 2.601 498 A HA 0.615 4.936 4.320 0.001 0.000 0.291 498 A C -1.783 175.714 177.584 -0.145 0.000 1.075 498 A CA -0.845 51.099 52.037 -0.155 0.000 0.671 498 A CB 1.501 20.415 19.000 -0.143 0.000 1.277 498 A HN 0.661 nan 8.150 nan 0.000 0.417 499 E N 0.590 120.738 120.200 -0.088 0.000 2.129 499 E HA 0.574 4.924 4.350 0.001 0.000 0.268 499 E C -0.636 175.962 176.600 -0.004 0.000 0.900 499 E CA -0.336 56.030 56.400 -0.057 0.000 0.755 499 E CB 1.824 31.503 29.700 -0.035 0.000 1.117 499 E HN 0.881 nan 8.360 nan 0.000 0.410 500 A N 3.421 126.230 122.820 -0.019 0.000 2.256 500 A HA 0.427 4.748 4.320 0.001 0.000 0.317 500 A C -0.162 177.498 177.584 0.128 0.000 1.318 500 A CA -0.655 51.401 52.037 0.031 0.000 0.894 500 A CB 0.574 19.405 19.000 -0.280 0.000 1.165 500 A HN 0.347 nan 8.150 nan 0.000 0.525 501 V N 2.857 122.934 119.914 0.270 0.000 2.408 501 V HA 0.500 4.620 4.120 0.001 0.000 0.267 501 V C 1.400 177.657 176.094 0.271 0.000 1.047 501 V CA 1.256 63.675 62.300 0.198 0.000 0.937 501 V CB 0.415 32.313 31.823 0.124 0.000 0.999 501 V HN 1.780 nan 8.190 nan 0.000 0.472 502 G N 4.481 113.387 108.800 0.176 0.000 2.148 502 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 502 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 502 G C 0.784 175.831 174.900 0.246 0.000 0.981 502 G CA 0.483 45.687 45.100 0.172 0.000 0.670 502 G HN 0.722 nan 8.290 nan 0.000 0.528 503 I N 0.532 121.225 120.570 0.206 0.000 2.676 503 I HA 0.202 4.373 4.170 0.001 0.000 0.259 503 I C 1.663 177.791 176.117 0.018 0.000 1.194 503 I CA 1.445 62.773 61.300 0.048 0.000 1.473 503 I CB -0.281 37.474 38.000 -0.408 0.000 1.096 503 I HN 0.468 nan 8.210 nan 0.000 0.443 509 K N -0.433 119.987 120.400 0.032 0.000 2.582 509 K HA 0.639 4.959 4.320 0.001 0.000 0.204 509 K C 0.414 177.033 176.600 0.033 0.000 1.221 509 K CA 0.874 57.180 56.287 0.031 0.000 1.048 509 K CB 0.101 32.613 32.500 0.019 0.000 1.011 509 K HN 0.401 nan 8.250 nan 0.000 0.597 510 E N 0.146 120.366 120.200 0.033 0.000 2.242 510 E HA 0.780 5.131 4.350 0.001 0.000 0.275 510 E C 0.121 176.742 176.600 0.035 0.000 1.002 510 E CA -0.417 56.000 56.400 0.028 0.000 0.841 510 E CB 1.304 31.015 29.700 0.019 0.000 1.109 510 E HN 1.099 nan 8.360 nan 0.000 0.394 511 A N 0.970 123.806 122.820 0.027 0.000 2.363 511 A HA 0.601 4.922 4.320 0.001 0.000 0.270 511 A C -0.228 177.358 177.584 0.004 0.000 1.121 511 A CA -0.297 51.754 52.037 0.023 0.000 0.800 511 A CB 0.484 19.493 19.000 0.015 0.000 1.052 511 A HN 0.845 nan 8.150 nan 0.000 0.493 512 V N 2.105 122.012 119.914 -0.011 0.000 2.588 512 V HA 0.348 4.469 4.120 0.001 0.000 0.304 512 V C 0.251 176.310 176.094 -0.058 0.000 1.042 512 V CA -0.574 61.710 62.300 -0.027 0.000 0.877 512 V CB 1.909 33.713 31.823 -0.032 0.000 0.996 512 V HN 0.916 nan 8.190 nan 0.000 0.425 513 T N 5.099 119.614 114.554 -0.064 0.000 2.779 513 T HA 0.461 4.811 4.350 0.001 0.000 0.296 513 T C 0.084 174.707 174.700 -0.127 0.000 0.938 513 T CA -0.022 61.984 62.100 -0.156 0.000 1.119 513 T CB 0.713 69.449 68.868 -0.221 0.000 0.891 513 T HN 0.764 nan 8.240 nan 0.000 0.526 514 V N 0.495 120.310 119.914 -0.165 0.000 3.145 514 V HA 1.051 5.172 4.120 0.001 0.000 0.311 514 V C -0.584 175.459 176.094 -0.084 0.000 1.238 514 V CA -1.577 60.679 62.300 -0.073 0.000 1.066 514 V CB 1.623 33.388 31.823 -0.097 0.000 1.144 514 V HN 0.896 nan 8.190 nan 0.000 0.465 515 A N 0.232 123.054 122.820 0.004 0.000 2.355 515 A HA 0.876 5.197 4.320 0.001 0.000 0.317 515 A C -0.950 176.621 177.584 -0.022 0.000 1.094 515 A CA -0.652 51.397 52.037 0.020 0.000 0.764 515 A CB 1.726 20.796 19.000 0.117 0.000 1.230 515 A HN 1.346 nan 8.150 nan 0.000 0.448 516 V N 2.850 122.732 119.914 -0.054 0.000 2.487 516 V HA 0.360 4.480 4.120 0.001 0.000 0.298 516 V C -0.270 175.805 176.094 -0.030 0.000 1.028 516 V CA -0.679 61.577 62.300 -0.073 0.000 0.860 516 V CB 1.683 33.381 31.823 -0.208 0.000 0.991 516 V HN 0.877 nan 8.190 nan 0.000 0.427 517 K N 6.782 127.194 120.400 0.020 0.000 2.213 517 K HA 0.813 5.133 4.320 0.001 0.000 0.270 517 K C -0.457 176.200 176.600 0.095 0.000 1.002 517 K CA -0.348 55.968 56.287 0.050 0.000 0.868 517 K CB 1.610 34.141 32.500 0.053 0.000 1.093 517 K HN 0.822 nan 8.250 nan 0.000 0.454 518 M N 0.574 120.235 119.600 0.102 0.000 2.755 518 M HA 0.453 4.934 4.480 0.001 0.000 0.273 518 M C -1.307 175.055 176.300 0.104 0.000 1.278 518 M CA -1.156 54.238 55.300 0.157 0.000 0.819 518 M CB 1.045 33.805 32.600 0.267 0.000 1.694 518 M HN 0.284 nan 8.290 nan 0.000 0.460 519 L N 1.761 123.041 121.223 0.096 0.000 2.452 519 L HA 0.389 4.729 4.340 0.001 0.000 0.267 519 L C 0.250 177.156 176.870 0.060 0.000 1.188 519 L CA -0.354 54.527 54.840 0.067 0.000 0.821 519 L CB 0.587 42.676 42.059 0.050 0.000 1.102 519 L HN 0.714 nan 8.230 nan 0.000 0.470 520 K N 0.557 120.985 120.400 0.047 0.000 2.117 520 K HA 0.034 4.354 4.320 0.001 0.000 0.240 520 K C 0.421 177.040 176.600 0.031 0.000 1.031 520 K CA -0.537 55.771 56.287 0.035 0.000 0.909 520 K CB 0.639 33.154 32.500 0.024 0.000 1.097 520 K HN 0.451 nan 8.250 nan 0.000 0.492 521 D N 0.874 121.289 120.400 0.024 0.000 2.178 521 D HA -0.140 4.501 4.640 0.001 0.000 0.202 521 D C 0.326 176.637 176.300 0.018 0.000 0.974 521 D CA 1.221 55.234 54.000 0.021 0.000 0.841 521 D CB 0.100 40.910 40.800 0.016 0.000 0.953 521 D HN 0.542 nan 8.370 nan 0.000 0.478 522 D N -0.605 119.806 120.400 0.018 0.000 2.738 522 D HA 0.265 4.905 4.640 0.001 0.000 0.246 522 D C -0.104 176.211 176.300 0.024 0.000 1.270 522 D CA -0.490 53.521 54.000 0.018 0.000 0.833 522 D CB -0.321 40.488 40.800 0.015 0.000 1.040 522 D HN 0.097 nan 8.370 nan 0.000 0.487 523 A N 0.507 123.343 122.820 0.027 0.000 2.425 523 A HA 0.521 4.842 4.320 0.001 0.000 0.242 523 A C 0.942 178.541 177.584 0.026 0.000 1.077 523 A CA -0.051 52.005 52.037 0.032 0.000 0.781 523 A CB 0.203 19.223 19.000 0.034 0.000 1.020 523 A HN 0.419 nan 8.150 nan 0.000 0.494 524 T N -1.751 112.819 114.554 0.027 0.000 2.910 524 T HA 0.363 4.714 4.350 0.001 0.000 0.279 524 T C 0.913 175.622 174.700 0.015 0.000 0.989 524 T CA 0.275 62.387 62.100 0.020 0.000 0.968 524 T CB 1.024 69.904 68.868 0.021 0.000 1.135 524 T HN 0.710 nan 8.240 nan 0.000 0.562 525 E N -0.083 120.123 120.200 0.010 0.000 2.106 525 E HA -0.141 4.209 4.350 0.001 0.000 0.192 525 E C 1.917 178.520 176.600 0.005 0.000 0.984 525 E CA 0.911 57.314 56.400 0.006 0.000 0.806 525 E CB -0.066 29.636 29.700 0.004 0.000 0.750 525 E HN 0.597 nan 8.360 nan 0.000 0.458 526 K N 1.205 121.608 120.400 0.005 0.000 2.097 526 K HA -0.158 4.162 4.320 0.001 0.000 0.206 526 K C 1.555 178.158 176.600 0.005 0.000 1.049 526 K CA 1.843 58.131 56.287 0.002 0.000 0.933 526 K CB -0.161 32.339 32.500 0.000 0.000 0.717 526 K HN 0.121 nan 8.250 nan 0.000 0.442 527 D N 0.118 120.526 120.400 0.014 0.000 2.144 527 D HA -0.160 4.481 4.640 0.001 0.000 0.199 527 D C 1.761 178.072 176.300 0.018 0.000 0.984 527 D CA 0.920 54.934 54.000 0.023 0.000 0.834 527 D CB -0.104 40.718 40.800 0.038 0.000 0.955 527 D HN 0.164 nan 8.370 nan 0.000 0.465 528 L N 1.211 122.442 121.223 0.013 0.000 1.988 528 L HA -0.152 4.188 4.340 0.001 0.000 0.207 528 L C 2.398 179.269 176.870 0.002 0.000 1.071 528 L CA 2.082 56.927 54.840 0.009 0.000 0.744 528 L CB -1.054 41.009 42.059 0.005 0.000 0.893 528 L HN 0.027 nan 8.230 nan 0.000 0.433 529 S N -1.511 114.187 115.700 -0.002 0.000 2.419 529 S HA -0.198 4.273 4.470 0.001 0.000 0.235 529 S C 1.732 176.325 174.600 -0.012 0.000 1.019 529 S CA 1.216 59.411 58.200 -0.008 0.000 0.982 529 S CB -0.811 62.384 63.200 -0.009 0.000 0.789 529 S HN 0.518 nan 8.310 nan 0.000 0.490 530 D N 1.508 121.903 120.400 -0.010 0.000 2.084 530 D HA -0.012 4.628 4.640 0.001 0.000 0.194 530 D C 1.888 178.182 176.300 -0.011 0.000 0.990 530 D CA 0.980 54.971 54.000 -0.015 0.000 0.826 530 D CB -0.603 40.189 40.800 -0.013 0.000 0.971 530 D HN 0.351 nan 8.370 nan 0.000 0.453 531 L N 0.561 121.784 121.223 0.001 0.000 2.042 531 L HA -0.146 4.195 4.340 0.001 0.000 0.210 531 L C 2.221 179.084 176.870 -0.010 0.000 1.076 531 L CA 1.322 56.165 54.840 0.005 0.000 0.749 531 L CB -0.502 41.570 42.059 0.021 0.000 0.893 531 L HN -0.095 nan 8.230 nan 0.000 0.432 532 V N -1.093 118.813 119.914 -0.014 0.000 2.343 532 V HA -0.278 3.843 4.120 0.001 0.000 0.247 532 V C 2.576 178.645 176.094 -0.041 0.000 1.051 532 V CA 1.880 64.164 62.300 -0.026 0.000 1.036 532 V CB -0.683 31.128 31.823 -0.020 0.000 0.654 532 V HN 0.502 nan 8.190 nan 0.000 0.451 533 S N -0.883 114.796 115.700 -0.035 0.000 2.368 533 S HA -0.236 4.235 4.470 0.001 0.000 0.225 533 S C 2.014 176.583 174.600 -0.051 0.000 1.030 533 S CA 1.633 59.808 58.200 -0.042 0.000 0.999 533 S CB -0.279 62.900 63.200 -0.036 0.000 0.844 533 S HN 0.709 nan 8.310 nan 0.000 0.459 534 E N 0.854 121.031 120.200 -0.038 0.000 2.085 534 E HA -0.207 4.143 4.350 0.001 0.000 0.194 534 E C 2.076 178.627 176.600 -0.081 0.000 0.994 534 E CA 1.134 57.517 56.400 -0.028 0.000 0.801 534 E CB -0.180 29.522 29.700 0.005 0.000 0.743 534 E HN 0.504 nan 8.360 nan 0.000 0.453 535 M N 0.523 120.065 119.600 -0.096 0.000 2.086 535 M HA -0.178 4.302 4.480 0.001 0.000 0.261 535 M C 1.757 177.919 176.300 -0.231 0.000 1.067 535 M CA 1.570 56.770 55.300 -0.167 0.000 1.116 535 M CB 0.041 32.561 32.600 -0.134 0.000 1.348 535 M HN -0.031 nan 8.290 nan 0.000 0.407 536 E N 0.160 120.263 120.200 -0.163 0.000 2.110 536 E HA -0.183 4.168 4.350 0.001 0.000 0.193 536 E C 2.045 178.552 176.600 -0.154 0.000 0.988 536 E CA 1.157 57.464 56.400 -0.155 0.000 0.804 536 E CB -0.383 29.263 29.700 -0.090 0.000 0.745 536 E HN 0.572 nan 8.360 nan 0.000 0.458 537 M N -0.125 119.394 119.600 -0.134 0.000 2.099 537 M HA -0.063 4.417 4.480 0.001 0.000 0.262 537 M C 2.311 178.485 176.300 -0.211 0.000 1.067 537 M CA 1.158 56.384 55.300 -0.124 0.000 1.124 537 M CB -0.471 32.086 32.600 -0.072 0.000 1.353 537 M HN 0.121 nan 8.290 nan 0.000 0.410 538 M N -0.461 118.959 119.600 -0.300 0.000 2.202 538 M HA -0.248 4.232 4.480 0.001 0.000 0.262 538 M C 1.843 177.921 176.300 -0.370 0.000 1.063 538 M CA 1.534 56.582 55.300 -0.420 0.000 1.097 538 M CB -0.390 31.953 32.600 -0.429 0.000 1.382 538 M HN 0.172 nan 8.290 nan 0.000 0.413 539 K N -0.139 120.018 120.400 -0.405 0.000 2.147 539 K HA -0.068 4.253 4.320 0.001 0.000 0.205 539 K C 1.509 178.067 176.600 -0.071 0.000 1.049 539 K CA 0.931 56.979 56.287 -0.399 0.000 0.936 539 K CB -0.029 32.214 32.500 -0.428 0.000 0.722 539 K HN 0.303 nan 8.250 nan 0.000 0.446 540 M N 0.607 120.157 119.600 -0.084 0.000 2.628 540 M HA 0.123 4.603 4.480 0.001 0.000 0.232 540 M C 0.229 176.522 176.300 -0.011 0.000 1.128 540 M CA 0.619 55.909 55.300 -0.017 0.000 1.040 540 M CB -0.295 32.288 32.600 -0.029 0.000 1.608 540 M HN -0.005 nan 8.290 nan 0.000 0.507 541 I N 0.328 120.877 120.570 -0.035 0.000 2.354 541 I HA 0.348 4.519 4.170 0.001 0.000 0.286 541 I C 0.997 177.191 176.117 0.129 0.000 1.007 541 I CA -0.796 60.514 61.300 0.017 0.000 1.167 541 I CB 1.318 39.256 38.000 -0.103 0.000 1.320 541 I HN 0.100 nan 8.210 nan 0.000 0.458 542 G N 5.658 114.607 108.800 0.249 0.000 2.732 542 G HA2 0.087 4.048 3.960 0.001 0.000 0.244 542 G HA3 0.087 4.048 3.960 0.001 0.000 0.244 542 G C 0.097 175.117 174.900 0.201 0.000 1.226 542 G CA -0.543 44.719 45.100 0.270 0.000 0.860 542 G HN 0.434 nan 8.290 nan 0.000 0.583 543 K N 0.599 121.058 120.400 0.100 0.000 2.401 543 K HA 0.197 4.517 4.320 0.001 0.000 0.278 543 K C -0.117 176.412 176.600 -0.118 0.000 1.018 543 K CA 0.258 56.553 56.287 0.013 0.000 0.981 543 K CB 0.709 33.209 32.500 0.000 0.000 0.933 543 K HN 0.716 nan 8.250 nan 0.000 0.477 544 H N 1.492 120.420 119.070 -0.236 0.000 3.086 544 H HA 0.048 4.604 4.556 0.001 0.000 0.353 544 H C 0.501 175.718 175.328 -0.184 0.000 1.134 544 H CA -0.364 55.467 56.048 -0.362 0.000 1.248 544 H CB 1.520 30.869 29.762 -0.688 0.000 1.878 544 H HN 0.605 nan 8.280 nan 0.000 0.527 545 K N 3.063 123.155 120.400 -0.514 0.000 2.113 545 K HA -0.165 4.156 4.320 0.001 0.000 0.208 545 K C -0.181 176.408 176.600 -0.017 0.000 1.047 545 K CA 2.033 58.177 56.287 -0.238 0.000 0.928 545 K CB 0.088 32.404 32.500 -0.306 0.000 0.716 545 K HN 0.487 nan 8.250 nan 0.000 0.446 546 N N 0.194 119.021 118.700 0.211 0.000 2.376 546 N HA 0.269 5.009 4.740 0.001 0.000 0.249 546 N C -1.139 174.460 175.510 0.148 0.000 1.140 546 N CA -0.051 53.092 53.050 0.155 0.000 0.870 546 N CB 0.709 39.271 38.487 0.126 0.000 1.124 546 N HN 0.074 nan 8.380 nan 0.000 0.505 547 I N 0.741 121.409 120.570 0.164 0.000 2.571 547 I HA 0.265 4.435 4.170 0.001 0.000 0.289 547 I C -0.707 175.504 176.117 0.155 0.000 1.115 547 I CA -0.883 60.534 61.300 0.195 0.000 1.045 547 I CB 2.219 40.352 38.000 0.221 0.000 1.238 547 I HN -0.083 nan 8.210 nan 0.000 0.424 548 I N 6.130 126.824 120.570 0.206 0.000 2.578 548 I HA 0.068 4.238 4.170 0.001 0.000 0.286 548 I C 0.317 176.491 176.117 0.095 0.000 1.126 548 I CA 0.432 61.821 61.300 0.147 0.000 1.380 548 I CB -0.750 37.360 38.000 0.184 0.000 1.408 548 I HN 0.543 nan 8.210 nan 0.000 0.532 549 N N 5.345 124.069 118.700 0.039 0.000 2.489 549 N HA 0.290 5.030 4.740 0.001 0.000 0.284 549 N C -0.418 175.084 175.510 -0.013 0.000 1.158 549 N CA -0.768 52.277 53.050 -0.008 0.000 0.965 549 N CB 2.250 40.755 38.487 0.030 0.000 1.195 549 N HN 0.303 nan 8.380 nan 0.000 0.506 550 L N 1.673 122.858 121.223 -0.063 0.000 2.367 550 L HA 0.174 4.514 4.340 0.001 0.000 0.275 550 L C 0.670 177.628 176.870 0.147 0.000 1.129 550 L CA 0.430 55.217 54.840 -0.089 0.000 0.839 550 L CB 0.280 42.091 42.059 -0.414 0.000 1.133 550 L HN 0.546 nan 8.230 nan 0.000 0.453 551 L N 4.274 125.580 121.223 0.138 0.000 2.537 551 L HA 0.535 4.876 4.340 0.001 0.000 0.224 551 L C 0.914 177.947 176.870 0.272 0.000 1.065 551 L CA 0.387 55.338 54.840 0.186 0.000 0.860 551 L CB 0.057 42.122 42.059 0.010 0.000 1.086 551 L HN 0.847 nan 8.230 nan 0.000 0.482 552 G N -0.324 108.627 108.800 0.252 0.000 2.317 552 G HA2 0.578 4.538 3.960 0.001 0.000 0.293 552 G HA3 0.578 4.538 3.960 0.001 0.000 0.293 552 G C -2.177 172.841 174.900 0.195 0.000 1.287 552 G CA 0.057 45.356 45.100 0.331 0.000 0.850 552 G HN 0.131 nan 8.290 nan 0.000 0.515 553 A N -1.756 121.217 122.820 0.254 0.000 2.594 553 A HA 0.611 4.931 4.320 0.001 0.000 0.296 553 A C -0.981 176.746 177.584 0.239 0.000 1.056 553 A CA -0.098 52.060 52.037 0.203 0.000 0.693 553 A CB 0.892 19.959 19.000 0.111 0.000 1.278 553 A HN 1.811 nan 8.150 nan 0.000 0.408 554 C N 2.448 121.885 119.300 0.229 0.000 2.225 554 C HA 0.580 5.040 4.460 0.001 0.000 0.323 554 C C 1.648 176.664 174.990 0.042 0.000 1.164 554 C CA 0.302 59.415 59.018 0.158 0.000 1.565 554 C CB -0.542 27.319 27.740 0.201 0.000 2.124 554 C HN 0.960 nan 8.230 nan 0.000 0.461 555 T N -1.391 113.185 114.554 0.036 0.000 2.985 555 T HA 0.110 4.461 4.350 0.001 0.000 0.254 555 T C 0.387 175.076 174.700 -0.019 0.000 1.021 555 T CA 0.248 62.350 62.100 0.003 0.000 0.957 555 T CB 0.211 69.095 68.868 0.026 0.000 1.047 555 T HN 0.568 nan 8.240 nan 0.000 0.511 556 Q N 2.025 121.814 119.800 -0.017 0.000 2.245 556 Q HA 0.304 4.644 4.340 0.001 0.000 0.256 556 Q C -0.593 175.381 176.000 -0.044 0.000 0.942 556 Q CA -0.316 55.473 55.803 -0.024 0.000 0.896 556 Q CB 1.005 29.738 28.738 -0.009 0.000 1.272 556 Q HN 0.369 nan 8.270 nan 0.000 0.442 557 D N 1.427 121.802 120.400 -0.041 0.000 2.886 557 D HA -0.151 4.489 4.640 0.001 0.000 0.221 557 D C 0.295 176.553 176.300 -0.069 0.000 1.227 557 D CA 1.651 55.624 54.000 -0.045 0.000 0.746 557 D CB -0.936 39.844 40.800 -0.032 0.000 0.935 557 D HN 0.845 nan 8.370 nan 0.000 0.399 558 G N 0.172 108.916 108.800 -0.094 0.000 2.356 558 G HA2 0.314 4.274 3.960 0.001 0.000 0.300 558 G HA3 0.314 4.274 3.960 0.001 0.000 0.300 558 G C -2.933 171.848 174.900 -0.200 0.000 1.331 558 G CA -0.802 44.212 45.100 -0.143 0.000 0.905 558 G HN 0.122 nan 8.290 nan 0.000 0.587 559 P HA 0.394 nan 4.420 nan 0.000 0.269 559 P C -0.277 176.800 177.300 -0.372 0.000 1.215 559 P CA -0.398 62.546 63.100 -0.260 0.000 0.780 559 P CB 1.115 32.696 31.700 -0.198 0.000 0.898 560 L N 3.248 124.374 121.223 -0.161 0.000 2.361 560 L HA 0.196 4.537 4.340 0.001 0.000 0.278 560 L C -0.980 175.927 176.870 0.061 0.000 1.113 560 L CA -0.034 54.760 54.840 -0.077 0.000 0.849 560 L CB -0.925 41.129 42.059 -0.008 0.000 1.155 560 L HN 0.150 nan 8.230 nan 0.000 0.452 561 Y N 4.751 125.073 120.300 0.036 0.000 2.328 561 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 561 Y C -0.176 175.744 175.900 0.033 0.000 0.966 561 Y CA -1.220 56.903 58.100 0.039 0.000 1.136 561 Y CB 1.746 40.242 38.460 0.061 0.000 1.170 561 Y HN 0.263 nan 8.280 nan 0.000 0.470 562 V N 6.311 126.328 119.914 0.172 0.000 2.328 562 V HA 0.360 4.480 4.120 0.001 0.000 0.278 562 V C 0.051 176.170 176.094 0.042 0.000 1.021 562 V CA -0.731 61.614 62.300 0.073 0.000 0.838 562 V CB 0.765 32.606 31.823 0.030 0.000 0.999 562 V HN 0.538 nan 8.190 nan 0.000 0.447 563 I N 6.646 127.232 120.570 0.027 0.000 2.312 563 I HA 0.514 4.685 4.170 0.001 0.000 0.291 563 I C 0.088 176.195 176.117 -0.017 0.000 1.031 563 I CA -0.359 60.932 61.300 -0.015 0.000 1.293 563 I CB 1.272 39.233 38.000 -0.065 0.000 1.403 563 I HN 0.513 nan 8.210 nan 0.000 0.484 564 V N 1.856 121.767 119.914 -0.005 0.000 3.155 564 V HA 0.544 4.664 4.120 0.001 0.000 0.313 564 V C -0.187 175.928 176.094 0.035 0.000 1.162 564 V CA -1.087 61.221 62.300 0.012 0.000 1.048 564 V CB 1.616 33.455 31.823 0.026 0.000 1.092 564 V HN 0.663 nan 8.190 nan 0.000 0.447 565 E N 0.652 120.881 120.200 0.047 0.000 2.415 565 E HA 0.169 4.519 4.350 0.001 0.000 0.262 565 E C -1.399 175.270 176.600 0.114 0.000 1.038 565 E CA 0.104 56.544 56.400 0.067 0.000 0.921 565 E CB 0.575 30.303 29.700 0.046 0.000 0.950 565 E HN 0.700 nan 8.360 nan 0.000 0.438 566 Y N 1.082 121.372 120.300 -0.016 0.000 2.334 566 Y HA 0.456 5.007 4.550 0.001 0.000 0.328 566 Y C -0.855 175.036 175.900 -0.014 0.000 1.130 566 Y CA -1.067 57.023 58.100 -0.016 0.000 1.163 566 Y CB 1.199 39.645 38.460 -0.022 0.000 1.207 566 Y HN 0.433 nan 8.280 nan 0.000 0.471 567 A N 3.863 126.297 122.820 -0.643 0.000 2.522 567 A HA 0.404 4.724 4.320 0.001 0.000 0.285 567 A C 0.573 177.671 177.584 -0.811 0.000 1.198 567 A CA -0.069 51.619 52.037 -0.582 0.000 0.742 567 A CB 0.021 18.860 19.000 -0.270 0.000 1.176 567 A HN 0.981 nan 8.150 nan 0.000 0.444 568 S N 2.024 117.157 115.700 -0.946 0.000 2.419 568 S HA -0.148 4.322 4.470 0.001 0.000 0.235 568 S C 1.292 175.775 174.600 -0.195 0.000 1.019 568 S CA 1.239 59.108 58.200 -0.552 0.000 0.982 568 S CB -0.161 62.907 63.200 -0.221 0.000 0.789 568 S HN 0.575 nan 8.310 nan 0.000 0.490 569 K N 1.645 121.942 120.400 -0.172 0.000 2.459 569 K HA 0.280 4.600 4.320 0.001 0.000 0.193 569 K C 1.431 178.020 176.600 -0.019 0.000 1.030 569 K CA 0.657 56.915 56.287 -0.049 0.000 1.026 569 K CB -0.728 31.735 32.500 -0.063 0.000 0.809 569 K HN 0.601 nan 8.250 nan 0.000 0.504 570 G N 2.314 111.068 108.800 -0.077 0.000 2.725 570 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 570 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 570 G C -0.555 174.320 174.900 -0.041 0.000 1.357 570 G CA -0.357 44.725 45.100 -0.031 0.000 0.866 570 G HN 0.468 nan 8.290 nan 0.000 0.548 571 N N -0.424 118.273 118.700 -0.006 0.000 2.508 571 N HA 0.377 5.118 4.740 0.001 0.000 0.264 571 N C 1.399 176.920 175.510 0.018 0.000 1.216 571 N CA 0.137 53.181 53.050 -0.010 0.000 0.943 571 N CB 1.035 39.526 38.487 0.007 0.000 1.113 571 N HN 1.106 nan 8.380 nan 0.000 0.447 572 L N 1.370 122.586 121.223 -0.012 0.000 2.079 572 L HA -0.115 4.225 4.340 0.001 0.000 0.210 572 L C 2.449 179.386 176.870 0.111 0.000 1.081 572 L CA 1.696 56.553 54.840 0.029 0.000 0.752 572 L CB -0.728 41.317 42.059 -0.023 0.000 0.896 572 L HN 0.818 nan 8.230 nan 0.000 0.433 573 R N -0.675 119.871 120.500 0.078 0.000 2.082 573 R HA -0.185 4.155 4.340 0.001 0.000 0.234 573 R C 2.099 178.452 176.300 0.088 0.000 1.136 573 R CA 1.837 57.991 56.100 0.090 0.000 0.935 573 R CB -0.201 30.152 30.300 0.090 0.000 0.842 573 R HN 0.375 nan 8.270 nan 0.000 0.430 574 E N -0.309 119.942 120.200 0.085 0.000 2.150 574 E HA -0.198 4.152 4.350 0.001 0.000 0.193 574 E C 1.621 178.270 176.600 0.081 0.000 0.985 574 E CA 0.902 57.344 56.400 0.070 0.000 0.814 574 E CB -0.436 29.301 29.700 0.061 0.000 0.752 574 E HN 0.474 nan 8.360 nan 0.000 0.466 575 Y N 1.199 121.489 120.300 -0.018 0.000 2.181 575 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 575 Y C 2.117 177.996 175.900 -0.035 0.000 1.146 575 Y CA 1.435 59.518 58.100 -0.029 0.000 1.164 575 Y CB -0.239 38.199 38.460 -0.038 0.000 0.982 575 Y HN -0.054 nan 8.280 nan 0.000 0.515 576 L N -0.347 120.918 121.223 0.070 0.000 2.109 576 L HA -0.168 4.172 4.340 0.001 0.000 0.207 576 L C 2.567 179.385 176.870 -0.085 0.000 1.086 576 L CA 1.294 56.109 54.840 -0.041 0.000 0.760 576 L CB -0.455 41.613 42.059 0.015 0.000 0.910 576 L HN 0.142 nan 8.230 nan 0.000 0.437 577 R N -0.090 120.387 120.500 -0.039 0.000 2.115 577 R HA -0.077 4.264 4.340 0.001 0.000 0.230 577 R C 2.377 178.638 176.300 -0.066 0.000 1.111 577 R CA 1.125 57.202 56.100 -0.038 0.000 0.976 577 R CB -0.358 29.941 30.300 -0.002 0.000 0.870 577 R HN 0.311 nan 8.270 nan 0.000 0.445 578 A N 1.863 124.628 122.820 -0.092 0.000 2.019 578 A HA -0.123 4.197 4.320 0.001 0.000 0.219 578 A C 1.380 178.881 177.584 -0.139 0.000 1.164 578 A CA 1.045 53.018 52.037 -0.106 0.000 0.644 578 A CB -0.097 18.835 19.000 -0.113 0.000 0.805 578 A HN 0.190 nan 8.150 nan 0.000 0.449 579 R N -0.091 120.295 120.500 -0.191 0.000 2.791 579 R HA 0.307 4.648 4.340 0.001 0.000 0.357 579 R C -0.410 175.817 176.300 -0.122 0.000 1.173 579 R CA -0.344 55.652 56.100 -0.172 0.000 1.060 579 R CB -0.416 29.739 30.300 -0.243 0.000 1.406 579 R HN 0.339 nan 8.270 nan 0.000 0.580 580 R N 1.526 121.970 120.500 -0.093 0.000 2.679 580 R HA 0.244 4.585 4.340 0.001 0.000 0.269 580 R C -2.141 174.126 176.300 -0.055 0.000 1.076 580 R CA -1.621 54.438 56.100 -0.069 0.000 1.160 580 R CB 0.120 30.387 30.300 -0.055 0.000 1.054 580 R HN -0.013 nan 8.270 nan 0.000 0.507 581 P HA -0.006 nan 4.420 nan 0.000 0.261 581 P C -2.149 175.133 177.300 -0.030 0.000 1.183 581 P CA -0.530 62.550 63.100 -0.034 0.000 0.761 581 P CB 0.148 31.832 31.700 -0.027 0.000 0.785 582 P HA 0.024 nan 4.420 nan 0.000 0.301 582 P C 0.484 177.773 177.300 -0.019 0.000 1.560 582 P CA 0.713 63.799 63.100 -0.024 0.000 0.784 582 P CB -0.238 31.448 31.700 -0.023 0.000 1.715 596 E N 1.476 121.637 120.200 -0.065 0.000 2.257 596 E HA 0.446 4.796 4.350 0.001 0.000 0.278 596 E C 0.397 176.952 176.600 -0.074 0.000 1.049 596 E CA -0.093 56.274 56.400 -0.054 0.000 0.876 596 E CB 0.335 30.014 29.700 -0.035 0.000 1.035 596 E HN 0.544 nan 8.360 nan 0.000 0.419 597 Q N 1.051 120.815 119.800 -0.060 0.000 2.414 597 Q HA 0.067 4.408 4.340 0.001 0.000 0.288 597 Q C 0.197 176.161 176.000 -0.059 0.000 1.086 597 Q CA 0.042 55.807 55.803 -0.063 0.000 0.943 597 Q CB 0.388 29.103 28.738 -0.038 0.000 1.282 597 Q HN 0.595 nan 8.270 nan 0.000 0.438 598 M N 2.216 121.774 119.600 -0.071 0.000 2.200 598 M HA 0.086 4.567 4.480 0.001 0.000 0.355 598 M C 0.317 176.609 176.300 -0.014 0.000 1.283 598 M CA 0.175 55.441 55.300 -0.056 0.000 1.124 598 M CB 0.370 32.919 32.600 -0.085 0.000 1.625 598 M HN 0.673 nan 8.290 nan 0.000 0.463 599 T N -0.467 114.092 114.554 0.008 0.000 2.899 599 T HA 0.243 4.594 4.350 0.001 0.000 0.284 599 T C 0.995 175.749 174.700 0.091 0.000 1.004 599 T CA -0.670 61.465 62.100 0.059 0.000 1.043 599 T CB 0.900 69.802 68.868 0.058 0.000 1.013 599 T HN 0.521 nan 8.240 nan 0.000 0.518 600 F N 1.555 121.520 119.950 0.024 0.000 2.120 600 F HA -0.066 4.462 4.527 0.001 0.000 0.300 600 F C 2.431 178.279 175.800 0.079 0.000 1.095 600 F CA 1.978 60.021 58.000 0.072 0.000 1.249 600 F CB -0.323 38.728 39.000 0.085 0.000 0.995 600 F HN 0.758 nan 8.300 nan 0.000 0.480 601 K N 0.167 120.575 120.400 0.014 0.000 2.063 601 K HA -0.218 4.103 4.320 0.001 0.000 0.208 601 K C 1.821 178.349 176.600 -0.121 0.000 1.048 601 K CA 1.985 58.220 56.287 -0.087 0.000 0.928 601 K CB -0.396 32.117 32.500 0.023 0.000 0.713 601 K HN 0.269 nan 8.250 nan 0.000 0.442 602 D N 0.908 121.264 120.400 -0.073 0.000 2.123 602 D HA -0.177 4.463 4.640 0.001 0.000 0.196 602 D C 2.025 178.247 176.300 -0.129 0.000 0.992 602 D CA 1.135 55.097 54.000 -0.063 0.000 0.833 602 D CB -0.122 40.663 40.800 -0.025 0.000 0.954 602 D HN 0.280 nan 8.370 nan 0.000 0.455 603 L N 0.449 121.526 121.223 -0.242 0.000 2.056 603 L HA -0.140 4.201 4.340 0.001 0.000 0.207 603 L C 2.633 179.300 176.870 -0.338 0.000 1.078 603 L CA 0.583 55.151 54.840 -0.455 0.000 0.749 603 L CB -0.438 41.147 42.059 -0.791 0.000 0.901 603 L HN -0.074 nan 8.230 nan 0.000 0.433 604 V N -0.954 118.817 119.914 -0.239 0.000 2.295 604 V HA -0.302 3.819 4.120 0.001 0.000 0.246 604 V C 2.715 178.832 176.094 0.037 0.000 1.049 604 V CA 2.055 64.325 62.300 -0.050 0.000 1.024 604 V CB -0.510 31.193 31.823 -0.199 0.000 0.648 604 V HN 0.477 nan 8.190 nan 0.000 0.447 605 S N -1.128 114.568 115.700 -0.007 0.000 2.370 605 S HA -0.288 4.182 4.470 0.001 0.000 0.226 605 S C 2.144 176.819 174.600 0.126 0.000 1.033 605 S CA 2.037 60.284 58.200 0.078 0.000 1.011 605 S CB -0.712 62.502 63.200 0.023 0.000 0.852 605 S HN 0.703 nan 8.310 nan 0.000 0.457 606 C N 1.157 120.474 119.300 0.028 0.000 2.413 606 C HA -0.085 4.375 4.460 0.001 0.000 0.277 606 C C 2.819 177.842 174.990 0.055 0.000 1.228 606 C CA 1.996 61.017 59.018 0.006 0.000 1.731 606 C CB -1.852 25.846 27.740 -0.070 0.000 2.042 606 C HN 0.719 nan 8.230 nan 0.000 0.468 607 T N -0.563 114.035 114.554 0.074 0.000 2.684 607 T HA -0.215 4.135 4.350 0.001 0.000 0.267 607 T C 1.507 176.385 174.700 0.297 0.000 1.036 607 T CA 2.060 64.265 62.100 0.175 0.000 1.148 607 T CB -0.736 68.280 68.868 0.246 0.000 0.863 607 T HN 0.755 nan 8.240 nan 0.000 0.436 608 Y N 2.025 122.416 120.300 0.151 0.000 2.165 608 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 608 Y C 2.533 178.506 175.900 0.121 0.000 1.155 608 Y CA 1.465 59.645 58.100 0.133 0.000 1.164 608 Y CB -0.483 38.022 38.460 0.075 0.000 0.978 608 Y HN 0.247 nan 8.280 nan 0.000 0.513 609 Q N -0.137 119.665 119.800 0.003 0.000 2.084 609 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 609 Q C 2.298 178.258 176.000 -0.067 0.000 0.978 609 Q CA 1.903 57.658 55.803 -0.080 0.000 0.844 609 Q CB -0.221 28.543 28.738 0.044 0.000 0.898 609 Q HN 0.525 nan 8.270 nan 0.000 0.426 610 L N -0.132 121.118 121.223 0.045 0.000 2.217 610 L HA -0.084 4.256 4.340 0.001 0.000 0.211 610 L C 2.396 179.340 176.870 0.123 0.000 1.107 610 L CA 0.590 55.499 54.840 0.116 0.000 0.783 610 L CB -0.421 41.755 42.059 0.193 0.000 0.919 610 L HN 0.187 nan 8.230 nan 0.000 0.442 611 A N -0.101 122.777 122.820 0.096 0.000 1.898 611 A HA -0.136 4.185 4.320 0.001 0.000 0.216 611 A C 2.402 179.815 177.584 -0.286 0.000 1.181 611 A CA 0.990 52.890 52.037 -0.228 0.000 0.620 611 A CB -0.299 18.627 19.000 -0.124 0.000 0.819 611 A HN 0.219 nan 8.150 nan 0.000 0.442 612 R N -0.646 119.678 120.500 -0.294 0.000 2.081 612 R HA -0.114 4.226 4.340 0.001 0.000 0.235 612 R C 2.401 178.580 176.300 -0.203 0.000 1.131 612 R CA 1.331 57.290 56.100 -0.236 0.000 0.960 612 R CB -1.109 29.032 30.300 -0.266 0.000 0.856 612 R HN 0.532 nan 8.270 nan 0.000 0.436 613 G N 0.938 109.628 108.800 -0.182 0.000 2.440 613 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 613 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 613 G C 1.427 176.153 174.900 -0.290 0.000 1.154 613 G CA 0.525 45.482 45.100 -0.238 0.000 0.767 613 G HN 0.105 nan 8.290 nan 0.000 0.552 614 M N 0.456 119.804 119.600 -0.419 0.000 2.200 614 M HA 0.058 4.538 4.480 0.001 0.000 0.265 614 M C 2.255 178.140 176.300 -0.692 0.000 1.066 614 M CA 0.966 55.816 55.300 -0.750 0.000 1.127 614 M CB -0.918 30.733 32.600 -1.581 0.000 1.379 614 M HN 0.516 nan 8.290 nan 0.000 0.420 615 E N -0.529 119.399 120.200 -0.455 0.000 2.110 615 E HA -0.264 4.087 4.350 0.001 0.000 0.193 615 E C 2.034 178.544 176.600 -0.151 0.000 0.988 615 E CA 1.322 57.616 56.400 -0.178 0.000 0.804 615 E CB -0.254 29.405 29.700 -0.068 0.000 0.745 615 E HN 0.537 nan 8.360 nan 0.000 0.458 616 Y N 0.205 120.327 120.300 -0.298 0.000 2.263 616 Y HA -0.139 4.411 4.550 0.001 0.000 0.292 616 Y C 1.983 177.763 175.900 -0.200 0.000 1.130 616 Y CA 0.963 58.903 58.100 -0.267 0.000 1.179 616 Y CB -0.082 38.052 38.460 -0.543 0.000 0.998 616 Y HN 0.110 nan 8.280 nan 0.000 0.532 617 L N 0.594 121.677 121.223 -0.233 0.000 2.046 617 L HA -0.119 4.221 4.340 0.001 0.000 0.208 617 L C 2.605 179.362 176.870 -0.188 0.000 1.077 617 L CA 2.042 56.781 54.840 -0.167 0.000 0.747 617 L CB -1.403 40.648 42.059 -0.014 0.000 0.896 617 L HN 0.345 nan 8.230 nan 0.000 0.432 618 A N -1.299 121.382 122.820 -0.232 0.000 1.933 618 A HA -0.211 4.110 4.320 0.001 0.000 0.218 618 A C 2.466 179.809 177.584 -0.403 0.000 1.175 618 A CA 1.844 53.635 52.037 -0.410 0.000 0.628 618 A CB -0.949 17.815 19.000 -0.392 0.000 0.814 618 A HN 0.580 nan 8.150 nan 0.000 0.444 619 S N -1.056 114.457 115.700 -0.312 0.000 2.474 619 S HA -0.110 4.361 4.470 0.001 0.000 0.235 619 S C 1.356 175.802 174.600 -0.256 0.000 0.997 619 S CA 1.125 59.173 58.200 -0.253 0.000 0.949 619 S CB -0.214 62.848 63.200 -0.229 0.000 0.766 619 S HN 0.525 nan 8.310 nan 0.000 0.517 620 Q N 0.924 120.532 119.800 -0.319 0.000 2.222 620 Q HA 0.268 4.608 4.340 0.001 0.000 0.206 620 Q C -0.165 175.795 176.000 -0.067 0.000 0.877 620 Q CA 0.030 55.689 55.803 -0.239 0.000 0.958 620 Q CB -0.055 28.474 28.738 -0.348 0.000 1.075 620 Q HN 0.653 nan 8.270 nan 0.000 0.483 621 K N -0.531 119.876 120.400 0.013 0.000 3.069 621 K HA -0.191 4.129 4.320 0.001 0.000 0.267 621 K C -0.279 176.429 176.600 0.179 0.000 1.082 621 K CA 0.611 56.989 56.287 0.151 0.000 0.782 621 K CB -2.164 30.382 32.500 0.076 0.000 1.230 621 K HN 0.337 nan 8.250 nan 0.000 0.488 622 C N 1.387 120.808 119.300 0.202 0.000 2.345 622 C HA 0.669 5.129 4.460 0.001 0.000 0.323 622 C C 0.140 175.299 174.990 0.282 0.000 1.276 622 C CA -1.004 58.123 59.018 0.182 0.000 1.543 622 C CB 0.071 27.885 27.740 0.124 0.000 2.211 622 C HN 0.357 nan 8.230 nan 0.000 0.493 623 I N 5.023 125.722 120.570 0.215 0.000 2.354 623 I HA 0.350 4.520 4.170 0.001 0.000 0.292 623 I C 1.153 177.362 176.117 0.154 0.000 0.989 623 I CA -0.392 61.066 61.300 0.263 0.000 1.188 623 I CB 0.963 39.108 38.000 0.243 0.000 1.342 623 I HN 0.775 nan 8.210 nan 0.000 0.457 624 H N 7.002 126.145 119.070 0.122 0.000 2.333 624 H HA 0.004 4.560 4.556 0.001 0.000 0.302 624 H C 1.046 176.323 175.328 -0.086 0.000 1.075 624 H CA 1.967 58.017 56.048 0.004 0.000 1.348 624 H CB 0.410 30.154 29.762 -0.031 0.000 1.393 624 H HN 0.821 nan 8.280 nan 0.000 0.509 625 R N -0.883 119.689 120.500 0.119 0.000 3.862 625 R HA -0.192 4.148 4.340 0.001 0.000 0.470 625 R C -0.122 176.242 176.300 0.108 0.000 0.879 625 R CA 1.448 57.488 56.100 -0.099 0.000 1.508 625 R CB -1.469 28.519 30.300 -0.519 0.000 2.170 625 R HN 0.306 nan 8.270 nan 0.000 0.496 626 D N 0.254 120.830 120.400 0.292 0.000 2.895 626 D HA 0.196 4.836 4.640 0.001 0.000 0.350 626 D C -0.906 175.473 176.300 0.131 0.000 1.389 626 D CA -0.443 53.652 54.000 0.159 0.000 0.812 626 D CB 0.318 41.115 40.800 -0.004 0.000 1.164 626 D HN -0.042 nan 8.370 nan 0.000 0.455 627 L N 1.535 122.830 121.223 0.121 0.000 2.455 627 L HA 0.544 4.885 4.340 0.001 0.000 0.272 627 L C 0.089 176.903 176.870 -0.094 0.000 1.174 627 L CA 0.357 55.155 54.840 -0.069 0.000 0.869 627 L CB 0.562 42.700 42.059 0.131 0.000 1.130 627 L HN 0.281 nan 8.230 nan 0.000 0.474 628 A N 3.229 125.936 122.820 -0.188 0.000 2.581 628 A HA 0.613 4.934 4.320 0.001 0.000 0.294 628 A C 0.418 177.935 177.584 -0.110 0.000 1.035 628 A CA -0.129 51.745 52.037 -0.272 0.000 0.684 628 A CB -0.110 18.294 19.000 -0.993 0.000 1.282 628 A HN 0.869 nan 8.150 nan 0.000 0.417 629 A N 1.032 123.878 122.820 0.043 0.000 1.948 629 A HA -0.182 4.139 4.320 0.001 0.000 0.220 629 A C 1.950 179.525 177.584 -0.016 0.000 1.177 629 A CA 2.214 54.274 52.037 0.038 0.000 0.636 629 A CB -0.666 18.406 19.000 0.120 0.000 0.815 629 A HN 1.229 nan 8.150 nan 0.000 0.449 630 R N -0.317 120.151 120.500 -0.054 0.000 2.152 630 R HA -0.051 4.289 4.340 0.001 0.000 0.232 630 R C 0.716 176.975 176.300 -0.068 0.000 1.117 630 R CA 1.693 57.761 56.100 -0.053 0.000 0.981 630 R CB -0.689 29.563 30.300 -0.081 0.000 0.870 630 R HN 0.614 nan 8.270 nan 0.000 0.451 631 N N 0.567 119.200 118.700 -0.112 0.000 2.295 631 N HA 0.138 4.878 4.740 0.001 0.000 0.221 631 N C -1.286 174.160 175.510 -0.108 0.000 1.129 631 N CA -0.383 52.605 53.050 -0.103 0.000 0.836 631 N CB 1.178 39.593 38.487 -0.121 0.000 1.040 631 N HN -0.069 nan 8.380 nan 0.000 0.494 632 V N 1.707 121.570 119.914 -0.085 0.000 2.588 632 V HA 0.432 4.552 4.120 0.001 0.000 0.304 632 V C -0.230 175.818 176.094 -0.077 0.000 1.042 632 V CA -0.729 61.521 62.300 -0.084 0.000 0.877 632 V CB 2.267 34.040 31.823 -0.083 0.000 0.996 632 V HN 0.102 nan 8.190 nan 0.000 0.425 633 L N 4.178 125.351 121.223 -0.082 0.000 2.322 633 L HA 0.763 5.103 4.340 0.001 0.000 0.269 633 L C -0.832 175.935 176.870 -0.171 0.000 1.012 633 L CA -1.023 53.752 54.840 -0.108 0.000 0.815 633 L CB 2.232 44.243 42.059 -0.080 0.000 1.295 633 L HN 0.336 nan 8.230 nan 0.000 0.438 634 V N -0.319 119.452 119.914 -0.238 0.000 2.487 634 V HA 0.381 4.501 4.120 0.001 0.000 0.298 634 V C 0.330 176.264 176.094 -0.268 0.000 1.028 634 V CA -0.701 61.400 62.300 -0.331 0.000 0.860 634 V CB 1.696 33.125 31.823 -0.656 0.000 0.991 634 V HN 0.924 nan 8.190 nan 0.000 0.427 635 T N 0.343 114.764 114.554 -0.220 0.000 2.788 635 T HA 0.248 4.598 4.350 0.001 0.000 0.280 635 T C 1.024 175.635 174.700 -0.148 0.000 0.984 635 T CA -0.053 61.931 62.100 -0.193 0.000 0.972 635 T CB 1.141 69.929 68.868 -0.134 0.000 1.039 635 T HN 0.608 nan 8.240 nan 0.000 0.530 636 E N 0.567 120.697 120.200 -0.116 0.000 2.160 636 E HA -0.156 4.195 4.350 0.001 0.000 0.195 636 E C 1.285 177.868 176.600 -0.029 0.000 0.991 636 E CA 1.628 57.996 56.400 -0.054 0.000 0.810 636 E CB -0.571 29.116 29.700 -0.021 0.000 0.742 636 E HN 0.777 nan 8.360 nan 0.000 0.466 637 N N 0.133 118.809 118.700 -0.040 0.000 2.295 637 N HA 0.077 4.817 4.740 0.001 0.000 0.221 637 N C -0.707 174.783 175.510 -0.033 0.000 1.129 637 N CA 0.139 53.175 53.050 -0.023 0.000 0.836 637 N CB 0.288 38.763 38.487 -0.020 0.000 1.040 637 N HN 0.064 nan 8.380 nan 0.000 0.494 638 N N -0.090 118.572 118.700 -0.063 0.000 2.747 638 N HA -0.142 4.598 4.740 0.001 0.000 0.249 638 N C -0.946 174.500 175.510 -0.106 0.000 1.107 638 N CA 0.436 53.425 53.050 -0.102 0.000 0.707 638 N CB -1.439 37.039 38.487 -0.015 0.000 1.054 638 N HN 0.030 nan 8.380 nan 0.000 0.555 639 V N 1.514 121.367 119.914 -0.102 0.000 2.498 639 V HA 0.228 4.348 4.120 0.001 0.000 0.279 639 V C 0.976 177.007 176.094 -0.106 0.000 1.048 639 V CA -0.199 62.055 62.300 -0.076 0.000 0.967 639 V CB 1.345 33.133 31.823 -0.060 0.000 0.988 639 V HN 0.100 nan 8.190 nan 0.000 0.473 640 M N 5.641 125.194 119.600 -0.079 0.000 2.120 640 M HA 0.420 4.901 4.480 0.001 0.000 0.354 640 M C -0.280 175.992 176.300 -0.047 0.000 1.287 640 M CA 0.045 55.293 55.300 -0.087 0.000 1.103 640 M CB 0.411 32.974 32.600 -0.063 0.000 1.623 640 M HN 0.544 nan 8.290 nan 0.000 0.471 641 K N 3.945 124.314 120.400 -0.052 0.000 2.463 641 K HA 0.598 4.918 4.320 0.001 0.000 0.255 641 K C -0.693 175.906 176.600 -0.001 0.000 0.942 641 K CA -0.593 55.691 56.287 -0.004 0.000 0.814 641 K CB 2.206 34.708 32.500 0.003 0.000 1.122 641 K HN 0.580 nan 8.250 nan 0.000 0.425 642 I N 2.712 123.293 120.570 0.018 0.000 2.648 642 I HA 0.105 4.275 4.170 0.001 0.000 0.284 642 I C 0.441 176.571 176.117 0.021 0.000 1.153 642 I CA 0.342 61.613 61.300 -0.048 0.000 1.426 642 I CB 0.753 38.699 38.000 -0.089 0.000 1.381 642 I HN 0.744 nan 8.210 nan 0.000 0.571 643 A N 3.896 126.667 122.820 -0.082 0.000 2.475 643 A HA 0.636 4.956 4.320 0.001 0.000 0.281 643 A C -0.837 176.666 177.584 -0.135 0.000 1.263 643 A CA -0.553 51.488 52.037 0.007 0.000 0.776 643 A CB 0.860 19.893 19.000 0.055 0.000 1.347 643 A HN 0.678 nan 8.150 nan 0.000 0.443 644 D N -1.173 119.227 120.400 0.000 0.000 3.357 644 D HA -0.134 4.506 4.640 0.001 0.000 0.238 644 D C -0.585 175.565 176.300 -0.250 0.000 1.126 644 D CA 0.961 54.938 54.000 -0.038 0.000 0.984 644 D CB -1.280 39.495 40.800 -0.042 0.000 0.925 644 D HN 0.416 nan 8.370 nan 0.000 0.414 645 F N -0.233 119.655 119.950 -0.102 0.000 2.663 645 F HA 0.307 4.834 4.527 0.001 0.000 0.299 645 F C 2.232 177.911 175.800 -0.203 0.000 1.143 645 F CA 0.117 57.980 58.000 -0.228 0.000 1.387 645 F CB 0.330 39.248 39.000 -0.137 0.000 1.019 645 F HN 0.350 nan 8.300 nan 0.000 0.523 646 G N 0.165 108.929 108.800 -0.060 0.000 2.432 646 G HA2 -0.178 3.782 3.960 0.001 0.000 0.219 646 G HA3 -0.178 3.782 3.960 0.001 0.000 0.219 646 G C 1.502 176.336 174.900 -0.110 0.000 1.135 646 G CA 0.673 45.734 45.100 -0.064 0.000 0.767 646 G HN 0.423 nan 8.290 nan 0.000 0.550 647 L N 0.406 121.517 121.223 -0.186 0.000 2.616 647 L HA 0.393 4.733 4.340 0.001 0.000 0.229 647 L C 1.724 178.462 176.870 -0.220 0.000 1.110 647 L CA -0.344 54.380 54.840 -0.194 0.000 0.884 647 L CB 0.088 42.026 42.059 -0.203 0.000 1.115 647 L HN 0.191 nan 8.230 nan 0.000 0.481 648 A N 1.108 123.781 122.820 -0.245 0.000 2.483 648 A HA 0.443 4.763 4.320 0.001 0.000 0.238 648 A C 0.090 177.628 177.584 -0.076 0.000 1.070 648 A CA 0.306 52.241 52.037 -0.169 0.000 0.770 648 A CB 0.213 19.190 19.000 -0.039 0.000 1.008 648 A HN 0.210 nan 8.150 nan 0.000 0.497 649 R N 0.620 121.091 120.500 -0.049 0.000 2.739 649 R HA 0.296 4.636 4.340 0.001 0.000 0.271 649 R C -1.300 175.007 176.300 0.011 0.000 1.010 649 R CA -0.789 55.293 56.100 -0.029 0.000 0.897 649 R CB 1.186 31.454 30.300 -0.054 0.000 1.236 649 R HN 0.960 nan 8.270 nan 0.000 0.466 650 D N 0.216 120.621 120.400 0.008 0.000 2.382 650 D HA 0.007 4.648 4.640 0.001 0.000 0.240 650 D C 1.278 177.594 176.300 0.026 0.000 1.146 650 D CA -0.337 53.676 54.000 0.022 0.000 0.897 650 D CB 0.765 41.569 40.800 0.007 0.000 1.197 650 D HN 0.426 nan 8.370 nan 0.000 0.432 651 I N 2.637 123.231 120.570 0.039 0.000 2.315 651 I HA -0.231 3.939 4.170 0.001 0.000 0.251 651 I C 1.170 177.290 176.117 0.004 0.000 1.125 651 I CA 1.427 62.739 61.300 0.019 0.000 1.392 651 I CB -0.320 37.688 38.000 0.015 0.000 1.065 651 I HN 0.459 nan 8.210 nan 0.000 0.424 652 N N 0.196 118.888 118.700 -0.014 0.000 2.336 652 N HA -0.003 4.737 4.740 0.001 0.000 0.189 652 N C 0.460 175.945 175.510 -0.042 0.000 1.113 652 N CA 0.255 53.275 53.050 -0.050 0.000 0.858 652 N CB -0.471 37.985 38.487 -0.052 0.000 0.970 652 N HN 0.513 nan 8.380 nan 0.000 0.471 653 N N 1.151 119.842 118.700 -0.015 0.000 3.271 653 N HA 0.145 4.886 4.740 0.001 0.000 0.303 653 N C -1.219 174.293 175.510 0.002 0.000 1.415 653 N CA -0.036 53.005 53.050 -0.014 0.000 1.159 653 N CB 0.172 38.649 38.487 -0.016 0.000 1.432 653 N HN -0.102 nan 8.380 nan 0.000 0.521 654 I N 1.287 121.872 120.570 0.025 0.000 2.586 654 I HA 0.148 4.319 4.170 0.001 0.000 0.288 654 I C -1.002 175.183 176.117 0.113 0.000 1.147 654 I CA -0.626 60.724 61.300 0.083 0.000 1.047 654 I CB 1.884 39.995 38.000 0.184 0.000 1.244 654 I HN 0.140 nan 8.210 nan 0.000 0.429 655 D N 6.343 126.789 120.400 0.076 0.000 2.374 655 D HA 0.133 4.773 4.640 0.001 0.000 0.240 655 D C -0.291 176.076 176.300 0.112 0.000 1.229 655 D CA 0.002 54.039 54.000 0.062 0.000 0.895 655 D CB 0.520 41.339 40.800 0.032 0.000 1.046 655 D HN 0.130 nan 8.370 nan 0.000 0.498 656 Y N 1.547 121.702 120.300 -0.243 0.000 2.511 656 Y HA -0.054 4.496 4.550 0.001 0.000 0.332 656 Y C 1.224 176.859 175.900 -0.442 0.000 1.177 656 Y CA -0.267 57.537 58.100 -0.493 0.000 1.422 656 Y CB -0.041 37.880 38.460 -0.899 0.000 1.271 656 Y HN 0.461 nan 8.280 nan 0.000 0.550 657 Y N -1.013 119.343 120.300 0.093 0.000 4.779 657 Y HA -0.364 4.187 4.550 0.001 0.000 0.284 657 Y C 1.244 177.162 175.900 0.029 0.000 0.973 657 Y CA 0.353 58.480 58.100 0.046 0.000 1.792 657 Y CB -1.598 36.902 38.460 0.067 0.000 1.120 657 Y HN 0.521 nan 8.280 nan 0.000 0.450 658 K N 2.343 122.829 120.400 0.144 0.000 2.412 658 K HA 0.598 4.918 4.320 0.001 0.000 0.281 658 K C 0.778 177.412 176.600 0.056 0.000 1.027 658 K CA 0.579 56.918 56.287 0.087 0.000 0.989 658 K CB 0.406 32.939 32.500 0.055 0.000 0.935 658 K HN 0.429 nan 8.250 nan 0.000 0.475 659 K N 0.857 121.283 120.400 0.043 0.000 2.286 659 K HA -0.138 4.182 4.320 0.001 0.000 0.203 659 K C 2.143 178.745 176.600 0.005 0.000 1.045 659 K CA 2.474 58.773 56.287 0.021 0.000 0.935 659 K CB -0.953 31.556 32.500 0.015 0.000 0.737 659 K HN 1.033 nan 8.250 nan 0.000 0.460 660 T N -2.576 111.982 114.554 0.007 0.000 3.081 660 T HA 0.054 4.405 4.350 0.001 0.000 0.255 660 T C 1.057 175.752 174.700 -0.010 0.000 1.113 660 T CA 0.450 62.547 62.100 -0.004 0.000 1.082 660 T CB -0.337 68.529 68.868 -0.002 0.000 0.939 660 T HN 0.315 nan 8.240 nan 0.000 0.506 661 T N 4.172 118.723 114.554 -0.005 0.000 2.908 661 T HA 0.120 4.470 4.350 0.001 0.000 0.301 661 T C 0.556 175.243 174.700 -0.022 0.000 1.019 661 T CA 0.028 62.122 62.100 -0.011 0.000 1.152 661 T CB -0.005 68.860 68.868 -0.004 0.000 0.966 661 T HN 0.446 nan 8.240 nan 0.000 0.540 662 N N 0.954 119.638 118.700 -0.027 0.000 2.828 662 N HA -0.160 4.580 4.740 0.001 0.000 0.248 662 N C 1.275 176.773 175.510 -0.020 0.000 1.044 662 N CA 1.104 54.141 53.050 -0.022 0.000 0.851 662 N CB -1.424 37.073 38.487 0.017 0.000 1.136 662 N HN 0.859 nan 8.380 nan 0.000 0.572 663 G N -0.282 108.503 108.800 -0.026 0.000 2.559 663 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 663 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 663 G C 1.349 176.236 174.900 -0.022 0.000 1.126 663 G CA 0.338 45.425 45.100 -0.021 0.000 0.778 663 G HN 0.284 nan 8.290 nan 0.000 0.543 664 R N -0.273 120.206 120.500 -0.035 0.000 2.468 664 R HA 0.275 4.615 4.340 0.001 0.000 0.280 664 R C -0.109 176.161 176.300 -0.051 0.000 0.963 664 R CA -0.192 55.878 56.100 -0.050 0.000 1.083 664 R CB 0.231 30.489 30.300 -0.070 0.000 1.200 664 R HN 0.288 nan 8.270 nan 0.000 0.541 665 L N 2.644 123.857 121.223 -0.017 0.000 2.292 665 L HA 0.357 4.697 4.340 0.001 0.000 0.284 665 L C -2.094 174.817 176.870 0.067 0.000 1.065 665 L CA -2.124 52.726 54.840 0.016 0.000 0.806 665 L CB 0.739 42.831 42.059 0.054 0.000 1.175 665 L HN -0.355 nan 8.230 nan 0.000 0.431 666 P HA -0.044 nan 4.420 nan 0.000 0.260 666 P C 1.010 178.465 177.300 0.259 0.000 1.185 666 P CA -0.004 63.193 63.100 0.162 0.000 0.763 666 P CB 0.727 32.514 31.700 0.145 0.000 0.776 667 V N 4.657 124.668 119.914 0.161 0.000 2.392 667 V HA -0.267 3.853 4.120 0.001 0.000 0.249 667 V C 1.866 177.950 176.094 -0.017 0.000 1.059 667 V CA 1.813 64.146 62.300 0.055 0.000 1.051 667 V CB -0.779 30.989 31.823 -0.091 0.000 0.658 667 V HN 0.611 nan 8.190 nan 0.000 0.455 668 K N -1.551 118.888 120.400 0.064 0.000 2.555 668 K HA -0.091 4.230 4.320 0.001 0.000 0.193 668 K C 1.406 177.973 176.600 -0.056 0.000 1.032 668 K CA 0.754 56.968 56.287 -0.121 0.000 1.004 668 K CB -0.035 32.295 32.500 -0.282 0.000 0.804 668 K HN 0.582 nan 8.250 nan 0.000 0.496 669 W N 0.135 121.557 121.300 0.203 0.000 2.870 669 W HA 0.257 4.918 4.660 0.001 0.000 0.358 669 W C 0.229 176.982 176.519 0.391 0.000 1.043 669 W CA -0.601 56.934 57.345 0.317 0.000 1.692 669 W CB 0.371 29.977 29.460 0.244 0.000 1.100 669 W HN -0.016 nan 8.180 nan 0.000 0.557 670 M N 1.642 121.507 119.600 0.442 0.000 2.180 670 M HA 0.514 4.994 4.480 0.001 0.000 0.358 670 M C 0.388 176.630 176.300 -0.097 0.000 1.233 670 M CA 0.060 55.526 55.300 0.277 0.000 1.114 670 M CB 1.089 33.848 32.600 0.266 0.000 1.594 670 M HN -0.134 nan 8.290 nan 0.000 0.467 671 A N 6.903 129.509 122.820 -0.356 0.000 2.477 671 A HA 0.318 4.638 4.320 0.001 0.000 0.246 671 A C -2.124 175.081 177.584 -0.632 0.000 1.078 671 A CA -1.208 50.236 52.037 -0.988 0.000 0.770 671 A CB -0.427 18.283 19.000 -0.484 0.000 1.011 671 A HN 0.758 nan 8.150 nan 0.000 0.494 672 P HA -0.227 nan 4.420 nan 0.000 0.216 672 P C 1.414 178.513 177.300 -0.334 0.000 1.150 672 P CA 1.654 64.450 63.100 -0.505 0.000 0.843 672 P CB 0.131 31.731 31.700 -0.166 0.000 0.787 673 E N 0.152 120.224 120.200 -0.213 0.000 2.204 673 E HA -0.176 4.175 4.350 0.001 0.000 0.195 673 E C 1.841 178.329 176.600 -0.188 0.000 0.990 673 E CA 1.526 57.852 56.400 -0.124 0.000 0.821 673 E CB -1.071 28.554 29.700 -0.126 0.000 0.750 673 E HN 0.139 nan 8.360 nan 0.000 0.477 674 A N 1.191 123.866 122.820 -0.242 0.000 1.940 674 A HA -0.117 4.203 4.320 0.001 0.000 0.219 674 A C 2.194 179.664 177.584 -0.189 0.000 1.176 674 A CA 1.466 53.415 52.037 -0.147 0.000 0.631 674 A CB -0.449 18.538 19.000 -0.020 0.000 0.814 674 A HN 0.281 nan 8.150 nan 0.000 0.446 675 L N -2.411 118.582 121.223 -0.384 0.000 2.189 675 L HA 0.205 4.545 4.340 0.001 0.000 0.199 675 L C 2.188 178.820 176.870 -0.397 0.000 1.074 675 L CA 1.298 55.855 54.840 -0.473 0.000 0.783 675 L CB -0.606 40.946 42.059 -0.846 0.000 0.955 675 L HN 0.347 nan 8.230 nan 0.000 0.460 676 F N 0.375 120.132 119.950 -0.322 0.000 2.095 676 F HA -0.223 4.305 4.527 0.001 0.000 0.298 676 F C 2.062 177.778 175.800 -0.139 0.000 1.104 676 F CA 1.561 59.425 58.000 -0.227 0.000 1.232 676 F CB -0.658 38.199 39.000 -0.238 0.000 0.987 676 F HN 0.194 nan 8.300 nan 0.000 0.475 677 D N -1.083 119.354 120.400 0.062 0.000 2.379 677 D HA 0.044 4.684 4.640 0.001 0.000 0.208 677 D C 0.293 176.626 176.300 0.055 0.000 1.065 677 D CA 0.182 54.216 54.000 0.057 0.000 0.848 677 D CB 0.148 40.971 40.800 0.038 0.000 0.949 677 D HN -0.029 nan 8.370 nan 0.000 0.509 678 R N 0.193 120.672 120.500 -0.036 0.000 3.336 678 R HA -0.120 4.221 4.340 0.001 0.000 0.260 678 R C -0.220 175.954 176.300 -0.211 0.000 1.032 678 R CA 0.335 56.400 56.100 -0.060 0.000 0.693 678 R CB -2.857 27.463 30.300 0.034 0.000 1.134 678 R HN 0.289 nan 8.270 nan 0.000 0.433 679 V N -3.694 116.024 119.914 -0.327 0.000 3.160 679 V HA 0.876 4.996 4.120 0.001 0.000 0.310 679 V C -0.932 174.958 176.094 -0.341 0.000 1.181 679 V CA -1.152 60.712 62.300 -0.728 0.000 1.047 679 V CB 3.288 34.535 31.823 -0.960 0.000 1.068 679 V HN 0.179 nan 8.190 nan 0.000 0.441 680 Y N 0.964 121.013 120.300 -0.418 0.000 2.323 680 Y HA 0.650 5.200 4.550 0.001 0.000 0.322 680 Y C -0.118 175.735 175.900 -0.080 0.000 1.133 680 Y CA 0.443 58.449 58.100 -0.156 0.000 1.093 680 Y CB 1.832 40.245 38.460 -0.077 0.000 1.203 680 Y HN 1.258 nan 8.280 nan 0.000 0.427 681 T N -0.167 114.233 114.554 -0.257 0.000 2.883 681 T HA 0.302 4.653 4.350 0.001 0.000 0.284 681 T C 0.706 175.338 174.700 -0.114 0.000 1.041 681 T CA -0.549 61.468 62.100 -0.137 0.000 1.007 681 T CB 1.156 69.974 68.868 -0.085 0.000 1.220 681 T HN 0.688 nan 8.240 nan 0.000 0.552 682 H N 0.134 119.274 119.070 0.118 0.000 2.421 682 H HA -0.036 4.520 4.556 0.001 0.000 0.298 682 H C 2.112 177.488 175.328 0.080 0.000 1.087 682 H CA 1.452 57.613 56.048 0.188 0.000 1.330 682 H CB 0.005 29.880 29.762 0.189 0.000 1.388 682 H HN 0.509 nan 8.280 nan 0.000 0.526 683 Q N 0.403 120.248 119.800 0.076 0.000 2.291 683 Q HA -0.044 4.297 4.340 0.001 0.000 0.205 683 Q C 2.357 178.356 176.000 -0.001 0.000 0.970 683 Q CA 0.524 56.321 55.803 -0.010 0.000 0.876 683 Q CB -0.135 28.594 28.738 -0.015 0.000 0.935 683 Q HN 0.344 nan 8.270 nan 0.000 0.455 684 S N 1.297 116.909 115.700 -0.146 0.000 2.368 684 S HA -0.114 4.357 4.470 0.001 0.000 0.224 684 S C 1.373 176.021 174.600 0.081 0.000 1.029 684 S CA 1.063 59.084 58.200 -0.299 0.000 0.988 684 S CB -0.092 62.330 63.200 -1.296 0.000 0.838 684 S HN 0.327 nan 8.310 nan 0.000 0.462 685 D N 1.152 121.706 120.400 0.256 0.000 2.144 685 D HA -0.086 4.555 4.640 0.001 0.000 0.199 685 D C 2.135 178.781 176.300 0.577 0.000 0.984 685 D CA 1.111 55.454 54.000 0.571 0.000 0.834 685 D CB -0.507 40.737 40.800 0.739 0.000 0.955 685 D HN 0.367 nan 8.370 nan 0.000 0.465 686 V N -0.333 119.715 119.914 0.222 0.000 2.626 686 V HA -0.120 4.000 4.120 0.001 0.000 0.252 686 V C 1.990 178.263 176.094 0.299 0.000 1.067 686 V CA 1.140 63.435 62.300 -0.008 0.000 1.081 686 V CB -0.593 30.928 31.823 -0.503 0.000 0.686 686 V HN 0.311 nan 8.190 nan 0.000 0.468 687 W N 1.458 122.881 121.300 0.205 0.000 2.355 687 W HA -0.139 4.522 4.660 0.001 0.000 0.309 687 W C 2.368 179.160 176.519 0.456 0.000 1.206 687 W CA 2.156 59.699 57.345 0.329 0.000 1.284 687 W CB -0.729 28.898 29.460 0.278 0.000 1.145 687 W HN 0.436 nan 8.180 nan 0.000 0.502 688 S N 0.813 116.986 115.700 0.788 0.000 2.399 688 S HA -0.218 4.253 4.470 0.001 0.000 0.231 688 S C 1.550 176.501 174.600 0.585 0.000 1.022 688 S CA 1.485 60.118 58.200 0.722 0.000 0.983 688 S CB -0.994 62.596 63.200 0.651 0.000 0.803 688 S HN 0.302 nan 8.310 nan 0.000 0.480 689 F N 2.619 122.813 119.950 0.406 0.000 2.216 689 F HA -0.006 4.521 4.527 0.001 0.000 0.300 689 F C 2.228 178.169 175.800 0.236 0.000 1.085 689 F CA 1.016 59.214 58.000 0.331 0.000 1.326 689 F CB -0.828 38.413 39.000 0.401 0.000 1.027 689 F HN 0.225 nan 8.300 nan 0.000 0.497 690 G N -0.271 108.678 108.800 0.248 0.000 2.418 690 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 690 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 690 G C 1.713 176.788 174.900 0.291 0.000 1.158 690 G CA 1.211 46.285 45.100 -0.043 0.000 0.771 690 G HN 0.314 nan 8.290 nan 0.000 0.545 691 V N 0.900 121.120 119.914 0.509 0.000 2.427 691 V HA -0.100 4.020 4.120 0.001 0.000 0.248 691 V C 2.645 178.957 176.094 0.363 0.000 1.051 691 V CA 1.486 64.010 62.300 0.374 0.000 1.048 691 V CB -0.466 31.393 31.823 0.060 0.000 0.666 691 V HN 0.367 nan 8.190 nan 0.000 0.456 692 L N -0.366 121.056 121.223 0.330 0.000 2.042 692 L HA -0.176 4.164 4.340 0.001 0.000 0.210 692 L C 2.263 179.182 176.870 0.083 0.000 1.076 692 L CA 2.032 57.003 54.840 0.218 0.000 0.749 692 L CB -0.557 41.522 42.059 0.033 0.000 0.893 692 L HN 0.213 nan 8.230 nan 0.000 0.432 693 M N -2.183 117.407 119.600 -0.018 0.000 2.086 693 M HA -0.256 4.224 4.480 0.001 0.000 0.261 693 M C 2.201 178.672 176.300 0.286 0.000 1.067 693 M CA 2.356 57.690 55.300 0.056 0.000 1.116 693 M CB -0.660 31.939 32.600 -0.002 0.000 1.348 693 M HN 0.527 nan 8.290 nan 0.000 0.407 694 W N 1.632 123.023 121.300 0.152 0.000 2.338 694 W HA -0.211 4.449 4.660 0.001 0.000 0.304 694 W C 2.022 178.626 176.519 0.140 0.000 1.212 694 W CA 1.855 59.315 57.345 0.191 0.000 1.264 694 W CB -0.109 29.486 29.460 0.225 0.000 1.142 694 W HN 0.231 nan 8.180 nan 0.000 0.512 695 E N -0.105 120.325 120.200 0.382 0.000 2.110 695 E HA -0.243 4.107 4.350 0.001 0.000 0.193 695 E C 2.116 178.729 176.600 0.022 0.000 0.988 695 E CA 1.685 58.218 56.400 0.223 0.000 0.804 695 E CB -0.473 29.418 29.700 0.319 0.000 0.745 695 E HN 0.385 nan 8.360 nan 0.000 0.458 696 I N 0.181 120.754 120.570 0.005 0.000 2.179 696 I HA -0.240 3.931 4.170 0.001 0.000 0.242 696 I C 1.800 177.721 176.117 -0.327 0.000 1.088 696 I CA 1.185 62.386 61.300 -0.165 0.000 1.357 696 I CB -0.160 37.697 38.000 -0.239 0.000 1.051 696 I HN 0.031 nan 8.210 nan 0.000 0.409 697 F N 0.617 120.494 119.950 -0.122 0.000 2.748 697 F HA -0.081 4.446 4.527 0.001 0.000 0.299 697 F C 2.364 178.017 175.800 -0.246 0.000 1.154 697 F CA 1.059 58.973 58.000 -0.143 0.000 1.446 697 F CB -0.466 38.473 39.000 -0.102 0.000 1.112 697 F HN 0.138 nan 8.300 nan 0.000 0.584 698 T N -3.226 111.165 114.554 -0.271 0.000 3.069 698 T HA 0.200 4.550 4.350 0.001 0.000 0.252 698 T C 0.783 175.358 174.700 -0.208 0.000 1.053 698 T CA -0.106 61.773 62.100 -0.368 0.000 0.964 698 T CB -0.433 67.988 68.868 -0.745 0.000 1.005 698 T HN 0.187 nan 8.240 nan 0.000 0.532 699 L N 0.686 121.811 121.223 -0.164 0.000 3.608 699 L HA -0.195 4.145 4.340 0.001 0.000 0.422 699 L C 1.188 178.017 176.870 -0.068 0.000 1.260 699 L CA 0.448 55.219 54.840 -0.115 0.000 0.889 699 L CB -2.251 39.748 42.059 -0.101 0.000 1.821 699 L HN 0.737 nan 8.230 nan 0.000 0.884 700 G N -1.610 107.166 108.800 -0.039 0.000 2.144 700 G HA2 -0.100 3.860 3.960 0.001 0.000 0.218 700 G HA3 -0.100 3.860 3.960 0.001 0.000 0.218 700 G C 0.561 175.498 174.900 0.062 0.000 0.988 700 G CA 0.009 45.127 45.100 0.031 0.000 0.659 700 G HN 1.076 nan 8.290 nan 0.000 0.522 701 G N 0.072 108.875 108.800 0.005 0.000 2.614 701 G HA2 0.479 4.439 3.960 0.001 0.000 0.239 701 G HA3 0.479 4.439 3.960 0.001 0.000 0.239 701 G C 0.349 175.421 174.900 0.288 0.000 1.240 701 G CA 0.756 45.899 45.100 0.072 0.000 0.842 701 G HN 0.902 nan 8.290 nan 0.000 0.584 702 S N 2.793 118.678 115.700 0.308 0.000 2.475 702 S HA 0.419 4.890 4.470 0.001 0.000 0.281 702 S C -1.973 172.773 174.600 0.244 0.000 1.198 702 S CA -0.840 57.526 58.200 0.276 0.000 1.063 702 S CB 1.706 65.019 63.200 0.188 0.000 0.972 702 S HN 0.594 nan 8.310 nan 0.000 0.486 703 P HA 0.025 nan 4.420 nan 0.000 0.269 703 P C -0.817 176.215 177.300 -0.447 0.000 1.209 703 P CA 0.014 62.736 63.100 -0.629 0.000 0.776 703 P CB -0.094 31.102 31.700 -0.841 0.000 0.876 704 Y N -0.794 119.142 120.300 -0.606 0.000 3.037 704 Y HA -0.171 4.379 4.550 0.001 0.000 0.204 704 Y C -1.370 174.426 175.900 -0.175 0.000 1.275 704 Y CA -0.145 57.749 58.100 -0.344 0.000 1.066 704 Y CB -2.668 35.602 38.460 -0.318 0.000 1.305 704 Y HN 0.421 nan 8.280 nan 0.000 0.499 705 P HA 0.144 nan 4.420 nan 0.000 0.264 705 P C 1.211 178.534 177.300 0.038 0.000 1.193 705 P CA 1.682 64.812 63.100 0.051 0.000 0.763 705 P CB 1.309 33.070 31.700 0.102 0.000 0.810 706 G N 2.851 111.667 108.800 0.027 0.000 2.179 706 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 706 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 706 G C 0.079 174.969 174.900 -0.016 0.000 0.977 706 G CA -0.131 44.974 45.100 0.009 0.000 0.641 706 G HN 0.549 nan 8.290 nan 0.000 0.533 707 I N 3.101 123.657 120.570 -0.023 0.000 2.355 707 I HA 0.310 4.480 4.170 0.001 0.000 0.288 707 I C -1.784 174.282 176.117 -0.085 0.000 0.999 707 I CA -2.271 58.986 61.300 -0.072 0.000 1.163 707 I CB 1.871 39.809 38.000 -0.104 0.000 1.316 707 I HN -0.070 nan 8.210 nan 0.000 0.454 708 P HA 0.027 nan 4.420 nan 0.000 0.274 708 P C 1.045 178.268 177.300 -0.128 0.000 1.231 708 P CA -0.267 62.787 63.100 -0.078 0.000 0.790 708 P CB 1.601 33.268 31.700 -0.055 0.000 0.951 709 V N 0.576 120.419 119.914 -0.119 0.000 2.469 709 V HA -0.228 3.892 4.120 0.001 0.000 0.251 709 V C 1.932 177.928 176.094 -0.164 0.000 1.064 709 V CA 1.968 64.163 62.300 -0.174 0.000 1.066 709 V CB -1.559 30.196 31.823 -0.113 0.000 0.667 709 V HN 0.585 nan 8.190 nan 0.000 0.461 710 E N 0.983 121.126 120.200 -0.096 0.000 2.472 710 E HA -0.190 4.161 4.350 0.001 0.000 0.200 710 E C 1.492 178.049 176.600 -0.071 0.000 1.046 710 E CA 1.463 57.824 56.400 -0.065 0.000 0.871 710 E CB -0.289 29.389 29.700 -0.036 0.000 0.806 710 E HN 0.852 nan 8.360 nan 0.000 0.533 711 E N -0.087 120.045 120.200 -0.113 0.000 2.562 711 E HA 0.084 4.434 4.350 0.001 0.000 0.214 711 E C 1.570 178.068 176.600 -0.170 0.000 0.979 711 E CA -0.250 56.085 56.400 -0.109 0.000 1.002 711 E CB 0.209 29.849 29.700 -0.101 0.000 1.048 711 E HN 0.033 nan 8.360 nan 0.000 0.488 712 L N 0.419 121.469 121.223 -0.289 0.000 1.994 712 L HA -0.113 4.227 4.340 0.001 0.000 0.208 712 L C 1.804 178.460 176.870 -0.356 0.000 1.071 712 L CA 1.861 56.427 54.840 -0.458 0.000 0.745 712 L CB -0.429 41.179 42.059 -0.751 0.000 0.892 712 L HN 0.079 nan 8.230 nan 0.000 0.431 713 F N -0.101 119.760 119.950 -0.149 0.000 2.234 713 F HA -0.201 4.326 4.527 0.001 0.000 0.299 713 F C 2.614 178.441 175.800 0.044 0.000 1.087 713 F CA 1.216 59.172 58.000 -0.073 0.000 1.340 713 F CB -0.595 38.311 39.000 -0.158 0.000 1.031 713 F HN 0.152 nan 8.300 nan 0.000 0.500 714 K N 0.923 121.429 120.400 0.176 0.000 2.057 714 K HA -0.108 4.212 4.320 0.001 0.000 0.207 714 K C 1.753 178.406 176.600 0.089 0.000 1.049 714 K CA 1.587 57.951 56.287 0.128 0.000 0.931 714 K CB -1.332 31.203 32.500 0.059 0.000 0.714 714 K HN 0.318 nan 8.250 nan 0.000 0.440 715 L N 0.164 121.403 121.223 0.027 0.000 2.017 715 L HA -0.139 4.202 4.340 0.001 0.000 0.208 715 L C 2.829 179.775 176.870 0.126 0.000 1.073 715 L CA 1.273 56.122 54.840 0.015 0.000 0.745 715 L CB -0.511 41.467 42.059 -0.135 0.000 0.894 715 L HN 0.295 nan 8.230 nan 0.000 0.432 716 L N 0.280 121.591 121.223 0.146 0.000 2.042 716 L HA -0.271 4.069 4.340 0.001 0.000 0.210 716 L C 3.214 180.208 176.870 0.207 0.000 1.076 716 L CA 1.887 56.856 54.840 0.216 0.000 0.749 716 L CB -0.967 41.255 42.059 0.271 0.000 0.893 716 L HN 0.291 nan 8.230 nan 0.000 0.432 717 K N 0.369 120.887 120.400 0.197 0.000 2.209 717 K HA -0.181 4.140 4.320 0.001 0.000 0.204 717 K C 1.753 178.394 176.600 0.068 0.000 1.048 717 K CA 1.695 58.048 56.287 0.109 0.000 0.940 717 K CB -0.710 31.834 32.500 0.073 0.000 0.729 717 K HN 0.453 nan 8.250 nan 0.000 0.451 718 E N -1.412 118.838 120.200 0.083 0.000 2.494 718 E HA 0.241 4.592 4.350 0.001 0.000 0.193 718 E C 1.089 177.736 176.600 0.080 0.000 1.074 718 E CA 0.365 56.803 56.400 0.064 0.000 0.867 718 E CB 0.081 29.814 29.700 0.055 0.000 0.924 718 E HN 0.675 nan 8.360 nan 0.000 0.502 719 G N 1.165 110.025 108.800 0.101 0.000 2.195 719 G HA2 -0.335 3.625 3.960 0.001 0.000 0.246 719 G HA3 -0.335 3.625 3.960 0.001 0.000 0.246 719 G C 0.160 175.126 174.900 0.110 0.000 0.984 719 G CA 0.263 45.419 45.100 0.092 0.000 0.633 719 G HN 0.529 nan 8.290 nan 0.000 0.525 720 H N 1.680 120.781 119.070 0.051 0.000 3.038 720 H HA 0.594 5.151 4.556 0.001 0.000 0.338 720 H C 0.646 176.001 175.328 0.045 0.000 1.041 720 H CA 0.732 56.804 56.048 0.042 0.000 1.394 720 H CB 0.416 30.189 29.762 0.018 0.000 1.357 720 H HN 0.322 nan 8.280 nan 0.000 0.600 721 R N 4.010 124.038 120.500 -0.787 0.000 2.680 721 R HA 0.201 4.541 4.340 0.001 0.000 0.269 721 R C -0.479 175.411 176.300 -0.683 0.000 1.026 721 R CA -0.932 54.799 56.100 -0.615 0.000 0.889 721 R CB 1.327 31.538 30.300 -0.149 0.000 1.241 721 R HN 0.737 nan 8.270 nan 0.000 0.463 722 M N 1.333 120.491 119.600 -0.735 0.000 2.240 722 M HA 0.057 4.537 4.480 0.001 0.000 0.317 722 M C 0.136 176.470 176.300 0.056 0.000 1.087 722 M CA 0.593 55.571 55.300 -0.537 0.000 1.176 722 M CB 0.282 32.143 32.600 -1.231 0.000 1.439 722 M HN 0.275 nan 8.290 nan 0.000 0.452 723 D N 1.381 121.868 120.400 0.145 0.000 2.354 723 D HA 0.143 4.784 4.640 0.001 0.000 0.247 723 D C -0.256 176.084 176.300 0.066 0.000 1.138 723 D CA -0.277 53.800 54.000 0.128 0.000 0.958 723 D CB 0.611 41.453 40.800 0.070 0.000 1.144 723 D HN 0.365 nan 8.370 nan 0.000 0.458 724 K N 1.113 121.137 120.400 -0.627 0.000 2.412 724 K HA 0.152 4.472 4.320 0.001 0.000 0.281 724 K C -2.360 174.096 176.600 -0.240 0.000 1.027 724 K CA -0.979 54.832 56.287 -0.793 0.000 0.989 724 K CB 0.238 32.127 32.500 -1.019 0.000 0.935 724 K HN 0.031 nan 8.250 nan 0.000 0.475 725 P HA 0.008 nan 4.420 nan 0.000 0.272 725 P C -1.303 175.919 177.300 -0.129 0.000 1.223 725 P CA -0.250 62.724 63.100 -0.210 0.000 0.784 725 P CB 0.944 32.471 31.700 -0.288 0.000 0.923 726 A N 2.886 125.643 122.820 -0.105 0.000 2.488 726 A HA 0.150 4.471 4.320 0.001 0.000 0.249 726 A C 0.898 178.462 177.584 -0.034 0.000 1.083 726 A CA 0.172 52.168 52.037 -0.068 0.000 0.768 726 A CB -0.787 18.179 19.000 -0.057 0.000 1.017 726 A HN 0.750 nan 8.150 nan 0.000 0.496 727 N N -0.933 117.746 118.700 -0.035 0.000 2.984 727 N HA -0.175 4.565 4.740 0.001 0.000 0.227 727 N C 0.063 175.576 175.510 0.005 0.000 0.903 727 N CA 1.143 54.182 53.050 -0.018 0.000 0.995 727 N CB -1.929 36.571 38.487 0.022 0.000 1.065 727 N HN 0.820 nan 8.380 nan 0.000 0.585 728 C N 2.952 122.252 119.300 0.001 0.000 2.536 728 C HA 0.477 4.938 4.460 0.001 0.000 0.396 728 C C 1.512 176.457 174.990 -0.076 0.000 1.279 728 C CA 0.324 59.332 59.018 -0.016 0.000 2.148 728 C CB -0.065 27.622 27.740 -0.090 0.000 2.584 728 C HN 0.461 nan 8.230 nan 0.000 0.579 729 T N 2.931 117.441 114.554 -0.074 0.000 2.899 729 T HA 0.096 4.446 4.350 0.001 0.000 0.295 729 T C 1.275 175.960 174.700 -0.025 0.000 1.033 729 T CA -0.206 61.850 62.100 -0.072 0.000 1.084 729 T CB 0.556 69.396 68.868 -0.047 0.000 0.979 729 T HN 0.855 nan 8.240 nan 0.000 0.532 730 N N 0.898 119.596 118.700 -0.003 0.000 2.166 730 N HA -0.220 4.521 4.740 0.001 0.000 0.186 730 N C 1.666 177.206 175.510 0.051 0.000 1.019 730 N CA 1.774 54.859 53.050 0.058 0.000 0.856 730 N CB -0.160 38.352 38.487 0.042 0.000 0.993 730 N HN 0.910 nan 8.380 nan 0.000 0.426 731 E N 0.562 120.768 120.200 0.010 0.000 2.085 731 E HA -0.157 4.193 4.350 0.001 0.000 0.194 731 E C 2.247 178.826 176.600 -0.035 0.000 0.994 731 E CA 0.929 57.325 56.400 -0.006 0.000 0.801 731 E CB -0.075 29.628 29.700 0.006 0.000 0.743 731 E HN 0.411 nan 8.360 nan 0.000 0.453 732 L N -0.072 121.116 121.223 -0.058 0.000 2.156 732 L HA -0.136 4.205 4.340 0.001 0.000 0.208 732 L C 2.504 179.295 176.870 -0.132 0.000 1.095 732 L CA 0.841 55.590 54.840 -0.152 0.000 0.770 732 L CB -0.413 41.425 42.059 -0.367 0.000 0.914 732 L HN 0.286 nan 8.230 nan 0.000 0.439 733 Y N 0.218 120.406 120.300 -0.187 0.000 2.200 733 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 733 Y C 2.539 178.344 175.900 -0.158 0.000 1.137 733 Y CA 1.302 59.313 58.100 -0.149 0.000 1.163 733 Y CB -0.043 38.372 38.460 -0.075 0.000 0.988 733 Y HN 0.052 nan 8.280 nan 0.000 0.518 734 M N -0.492 118.970 119.600 -0.230 0.000 2.279 734 M HA -0.227 4.254 4.480 0.001 0.000 0.264 734 M C 2.320 178.440 176.300 -0.299 0.000 1.062 734 M CA 1.507 56.631 55.300 -0.294 0.000 1.099 734 M CB -1.143 31.378 32.600 -0.131 0.000 1.394 734 M HN 0.495 nan 8.290 nan 0.000 0.426 735 M N -0.368 119.087 119.600 -0.242 0.000 2.132 735 M HA -0.195 4.285 4.480 0.001 0.000 0.263 735 M C 2.128 178.203 176.300 -0.374 0.000 1.065 735 M CA 1.508 56.678 55.300 -0.218 0.000 1.122 735 M CB -0.017 32.511 32.600 -0.120 0.000 1.365 735 M HN 0.147 nan 8.290 nan 0.000 0.411 736 M N -0.507 118.781 119.600 -0.521 0.000 2.080 736 M HA -0.214 4.266 4.480 0.001 0.000 0.260 736 M C 2.045 177.514 176.300 -1.385 0.000 1.068 736 M CA 1.439 56.150 55.300 -0.983 0.000 1.109 736 M CB -0.487 31.545 32.600 -0.947 0.000 1.342 736 M HN 0.156 nan 8.290 nan 0.000 0.405 737 R N 0.611 120.545 120.500 -0.943 0.000 2.096 737 R HA -0.108 4.232 4.340 0.001 0.000 0.235 737 R C 1.563 177.651 176.300 -0.354 0.000 1.127 737 R CA 1.271 57.023 56.100 -0.580 0.000 0.968 737 R CB -1.143 28.860 30.300 -0.495 0.000 0.861 737 R HN 0.468 nan 8.270 nan 0.000 0.440 738 D N 0.051 120.262 120.400 -0.315 0.000 2.178 738 D HA -0.102 4.538 4.640 0.001 0.000 0.202 738 D C 1.858 178.077 176.300 -0.136 0.000 0.974 738 D CA 0.839 54.755 54.000 -0.140 0.000 0.841 738 D CB -0.205 40.523 40.800 -0.121 0.000 0.953 738 D HN 0.166 nan 8.370 nan 0.000 0.478 739 C N 0.324 119.425 119.300 -0.330 0.000 2.432 739 C HA -0.103 4.357 4.460 0.001 0.000 0.280 739 C C 1.616 176.478 174.990 -0.214 0.000 1.353 739 C CA -0.142 58.708 59.018 -0.281 0.000 1.766 739 C CB -0.892 26.608 27.740 -0.401 0.000 1.924 739 C HN 0.437 nan 8.230 nan 0.000 0.509 740 W N 0.796 121.853 121.300 -0.404 0.000 3.364 740 W HA 0.271 4.931 4.660 0.001 0.000 0.397 740 W C 0.920 177.372 176.519 -0.111 0.000 1.107 740 W CA -0.619 56.237 57.345 -0.815 0.000 1.892 740 W CB -1.694 27.200 29.460 -0.943 0.000 1.027 740 W HN 0.443 nan 8.180 nan 0.000 0.761 741 H N 0.640 119.830 119.070 0.199 0.000 2.764 741 H HA 0.231 4.787 4.556 0.001 0.000 0.341 741 H C 1.276 176.826 175.328 0.369 0.000 1.072 741 H CA 0.964 57.143 56.048 0.218 0.000 1.444 741 H CB 1.512 31.338 29.762 0.108 0.000 1.458 741 H HN 0.124 nan 8.280 nan 0.000 0.572 742 A N 5.264 128.280 122.820 0.327 0.000 1.908 742 A HA -0.083 4.238 4.320 0.001 0.000 0.218 742 A C 1.020 178.812 177.584 0.345 0.000 1.181 742 A CA 1.055 53.286 52.037 0.322 0.000 0.627 742 A CB -0.241 18.843 19.000 0.140 0.000 0.818 742 A HN 0.387 nan 8.150 nan 0.000 0.445 743 V N 1.099 121.338 119.914 0.541 0.000 2.408 743 V HA 0.138 4.258 4.120 0.001 0.000 0.267 743 V C -1.480 174.682 176.094 0.114 0.000 1.047 743 V CA -0.957 61.481 62.300 0.231 0.000 0.937 743 V CB 1.086 32.982 31.823 0.121 0.000 0.999 743 V HN 0.222 nan 8.190 nan 0.000 0.472 744 P HA -0.205 nan 4.420 nan 0.000 0.216 744 P C 1.849 179.140 177.300 -0.016 0.000 1.157 744 P CA 1.946 65.072 63.100 0.044 0.000 0.880 744 P CB 0.110 31.813 31.700 0.005 0.000 0.791 745 S N -1.429 114.246 115.700 -0.042 0.000 2.474 745 S HA -0.150 4.320 4.470 0.001 0.000 0.235 745 S C 1.791 176.314 174.600 -0.128 0.000 0.997 745 S CA 0.848 59.009 58.200 -0.065 0.000 0.949 745 S CB -0.982 62.191 63.200 -0.045 0.000 0.766 745 S HN 0.253 nan 8.310 nan 0.000 0.517 746 Q N 0.237 119.893 119.800 -0.240 0.000 2.360 746 Q HA 0.226 4.566 4.340 0.001 0.000 0.202 746 Q C 0.281 176.096 176.000 -0.309 0.000 0.915 746 Q CA -0.030 55.525 55.803 -0.413 0.000 0.943 746 Q CB 0.321 28.466 28.738 -0.988 0.000 1.064 746 Q HN 0.560 nan 8.270 nan 0.000 0.511 747 R N 1.716 122.123 120.500 -0.155 0.000 2.531 747 R HA 0.231 4.572 4.340 0.001 0.000 0.273 747 R C -2.245 173.993 176.300 -0.105 0.000 1.070 747 R CA -1.638 54.424 56.100 -0.063 0.000 1.112 747 R CB 0.103 30.413 30.300 0.015 0.000 1.049 747 R HN -0.012 nan 8.270 nan 0.000 0.508 748 P HA 0.022 nan 4.420 nan 0.000 0.274 748 P C -0.498 176.679 177.300 -0.205 0.000 1.246 748 P CA -0.309 62.710 63.100 -0.135 0.000 0.795 748 P CB 0.719 32.347 31.700 -0.119 0.000 1.006 749 T N -2.210 112.237 114.554 -0.179 0.000 2.847 749 T HA 0.280 4.630 4.350 0.001 0.000 0.279 749 T C 1.038 175.580 174.700 -0.264 0.000 0.984 749 T CA -0.331 61.638 62.100 -0.219 0.000 0.988 749 T CB 0.035 68.847 68.868 -0.094 0.000 1.040 749 T HN 0.082 nan 8.240 nan 0.000 0.528 750 F N 0.193 120.068 119.950 -0.124 0.000 2.365 750 F HA 0.148 4.675 4.527 0.001 0.000 0.300 750 F C 2.490 178.198 175.800 -0.154 0.000 1.090 750 F CA 0.815 58.693 58.000 -0.204 0.000 1.408 750 F CB -0.447 38.420 39.000 -0.222 0.000 1.060 750 F HN 0.638 nan 8.300 nan 0.000 0.534 751 K N 0.354 120.785 120.400 0.051 0.000 2.057 751 K HA -0.186 4.135 4.320 0.001 0.000 0.206 751 K C 1.931 178.539 176.600 0.014 0.000 1.050 751 K CA 1.414 57.718 56.287 0.028 0.000 0.935 751 K CB -0.101 32.409 32.500 0.017 0.000 0.715 751 K HN 0.294 nan 8.250 nan 0.000 0.439 752 Q N 0.457 120.249 119.800 -0.013 0.000 2.119 752 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 752 Q C 2.206 178.204 176.000 -0.003 0.000 0.972 752 Q CA 1.185 56.981 55.803 -0.013 0.000 0.847 752 Q CB -0.026 28.690 28.738 -0.037 0.000 0.903 752 Q HN 0.319 nan 8.270 nan 0.000 0.433 753 L N -0.178 121.030 121.223 -0.026 0.000 2.056 753 L HA -0.168 4.173 4.340 0.001 0.000 0.207 753 L C 2.315 179.220 176.870 0.058 0.000 1.078 753 L CA 0.691 55.529 54.840 -0.004 0.000 0.749 753 L CB -0.389 41.620 42.059 -0.083 0.000 0.901 753 L HN 0.096 nan 8.230 nan 0.000 0.433 754 V N -0.072 119.869 119.914 0.044 0.000 2.343 754 V HA -0.279 3.841 4.120 0.001 0.000 0.247 754 V C 2.351 178.556 176.094 0.185 0.000 1.051 754 V CA 1.820 64.174 62.300 0.089 0.000 1.036 754 V CB -0.412 31.425 31.823 0.023 0.000 0.654 754 V HN 0.470 nan 8.190 nan 0.000 0.451 755 E N -0.369 119.899 120.200 0.113 0.000 2.072 755 E HA -0.199 4.151 4.350 0.001 0.000 0.191 755 E C 1.962 178.616 176.600 0.091 0.000 0.985 755 E CA 1.337 57.797 56.400 0.100 0.000 0.801 755 E CB -0.151 29.584 29.700 0.059 0.000 0.750 755 E HN 0.588 nan 8.360 nan 0.000 0.452 756 D N 0.706 121.153 120.400 0.078 0.000 2.144 756 D HA -0.095 4.545 4.640 0.001 0.000 0.200 756 D C 2.073 178.429 176.300 0.093 0.000 0.978 756 D CA 0.718 54.758 54.000 0.066 0.000 0.833 756 D CB -0.076 40.750 40.800 0.043 0.000 0.961 756 D HN 0.141 nan 8.370 nan 0.000 0.470 757 L N 0.630 121.945 121.223 0.154 0.000 2.093 757 L HA -0.164 4.177 4.340 0.001 0.000 0.208 757 L C 2.151 179.102 176.870 0.136 0.000 1.085 757 L CA 0.904 55.866 54.840 0.203 0.000 0.755 757 L CB -0.211 42.055 42.059 0.345 0.000 0.904 757 L HN -0.068 nan 8.230 nan 0.000 0.435 758 D N 0.182 120.664 120.400 0.137 0.000 2.117 758 D HA -0.218 4.422 4.640 0.001 0.000 0.197 758 D C 2.284 178.548 176.300 -0.059 0.000 0.987 758 D CA 1.141 55.089 54.000 -0.087 0.000 0.829 758 D CB 0.074 40.892 40.800 0.029 0.000 0.961 758 D HN 0.068 nan 8.370 nan 0.000 0.460 759 R N 0.118 120.623 120.500 0.009 0.000 2.070 759 R HA -0.100 4.241 4.340 0.001 0.000 0.233 759 R C 2.540 178.847 176.300 0.012 0.000 1.137 759 R CA 1.357 57.462 56.100 0.009 0.000 0.945 759 R CB -0.413 29.901 30.300 0.024 0.000 0.845 759 R HN 0.247 nan 8.270 nan 0.000 0.430 760 I N 1.042 121.631 120.570 0.032 0.000 2.264 760 I HA -0.288 3.882 4.170 0.001 0.000 0.248 760 I C 2.379 178.519 176.117 0.038 0.000 1.111 760 I CA 0.663 61.996 61.300 0.054 0.000 1.382 760 I CB -0.316 37.730 38.000 0.077 0.000 1.060 760 I HN 0.266 nan 8.210 nan 0.000 0.418 761 L N 0.578 121.790 121.223 -0.018 0.000 2.017 761 L HA -0.184 4.156 4.340 0.001 0.000 0.208 761 L C 2.472 179.312 176.870 -0.050 0.000 1.073 761 L CA 2.163 56.963 54.840 -0.066 0.000 0.745 761 L CB -1.013 40.932 42.059 -0.190 0.000 0.894 761 L HN 0.150 nan 8.230 nan 0.000 0.432 762 T N -0.181 114.339 114.554 -0.057 0.000 2.777 762 T HA -0.129 4.221 4.350 0.001 0.000 0.266 762 T C 1.999 176.698 174.700 -0.002 0.000 1.040 762 T CA 1.599 63.676 62.100 -0.038 0.000 1.141 762 T CB -0.291 68.553 68.868 -0.040 0.000 0.868 762 T HN 0.287 nan 8.240 nan 0.000 0.444 763 L N 0.718 121.951 121.223 0.016 0.000 2.083 763 L HA -0.111 4.229 4.340 0.001 0.000 0.209 763 L C 2.881 179.782 176.870 0.051 0.000 1.083 763 L CA 1.135 55.994 54.840 0.032 0.000 0.752 763 L CB -1.005 41.079 42.059 0.041 0.000 0.899 763 L HN 0.281 nan 8.230 nan 0.000 0.433 764 T N -1.289 113.313 114.554 0.080 0.000 2.821 764 T HA -0.156 4.195 4.350 0.001 0.000 0.267 764 T C 1.894 176.637 174.700 0.072 0.000 1.046 764 T CA 1.795 63.966 62.100 0.117 0.000 1.139 764 T CB -0.174 68.808 68.868 0.191 0.000 0.871 764 T HN 0.335 nan 8.240 nan 0.000 0.454 765 T N 2.310 116.887 114.554 0.039 0.000 2.788 765 T HA -0.012 4.339 4.350 0.001 0.000 0.268 765 T C 0.987 175.698 174.700 0.019 0.000 1.044 765 T CA 0.856 62.968 62.100 0.021 0.000 1.139 765 T CB -0.256 68.611 68.868 -0.002 0.000 0.867 765 T HN 0.531 nan 8.240 nan 0.000 0.454 766 N N 0.000 118.711 118.700 0.018 0.000 1.763 766 N 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