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 3bpr_1_C DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EGEFGSVMEG NLKQEDGTSL KVAVKTMKXX DATA SEQUENCE XXXXXXIEEF LSEAACMKDF SHPNVIRLLG VCIEMXSQXX XXPMVILPFM DATA SEQUENCE KYGDLHTYLL YSRLETGPKH IPLQTLLKFM VDIALGMEYL SNRNFLHRDL DATA SEQUENCE AARNCMLRDD MTVCVADFGL SXXXXXXXXX XXXXXXXXPV KWIAIESLAD DATA SEQUENCE RVYTSKSDVW AFGVTMWEIA TRGMTPYPGV QNHEMYDYLL HGHRLKQPED DATA SEQUENCE CLDELYEIMY SCWRTDPLDR PTFSVLRLQL EKLLESLPD 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 575 N HA 0.000 nan 4.740 nan 0.000 0.220 575 N C 0.000 175.503 175.510 -0.011 0.000 1.280 575 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 575 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 576 K N -0.177 120.214 120.400 -0.015 0.000 1.988 576 K HA 0.129 4.449 4.320 0.000 0.000 0.221 576 K C 2.049 178.634 176.600 -0.026 0.000 1.053 576 K CA 1.756 58.031 56.287 -0.020 0.000 0.959 576 K CB -1.594 30.892 32.500 -0.022 0.000 0.728 576 K HN 1.475 nan 8.250 nan 0.000 0.447 577 L N 1.772 122.974 121.223 -0.034 0.000 2.382 577 L HA 0.605 4.945 4.340 0.000 0.000 0.259 577 L C 1.626 178.476 176.870 -0.034 0.000 1.291 577 L CA 1.070 55.884 54.840 -0.044 0.000 1.176 577 L CB -1.930 nan 42.059 nan 0.000 1.373 577 L HN 0.615 nan 8.230 nan 0.000 0.426 578 E N -0.162 120.024 120.200 -0.024 0.000 2.508 578 E HA -0.006 4.344 4.350 0.000 0.000 0.217 578 E C 1.456 178.048 176.600 -0.013 0.000 0.896 578 E CA 0.534 56.925 56.400 -0.014 0.000 1.118 578 E CB -0.072 29.624 29.700 -0.007 0.000 1.133 578 E HN 0.960 nan 8.360 nan 0.000 0.526 579 D N 0.154 120.542 120.400 -0.019 0.000 2.347 579 D HA -0.061 4.579 4.640 0.000 0.000 0.215 579 D C 1.816 178.103 176.300 -0.022 0.000 0.976 579 D CA 1.006 54.995 54.000 -0.017 0.000 0.884 579 D CB 0.276 41.065 40.800 -0.019 0.000 0.915 579 D HN 0.245 nan 8.370 nan 0.000 0.526 580 V N 1.210 121.105 119.914 -0.033 0.000 2.407 580 V HA -0.126 3.994 4.120 0.000 0.000 0.248 580 V C 1.060 177.142 176.094 -0.020 0.000 1.055 580 V CA 0.806 63.081 62.300 -0.040 0.000 1.049 580 V CB -0.081 31.700 31.823 -0.070 0.000 0.662 580 V HN 0.045 nan 8.190 nan 0.000 0.455 581 V N 2.039 121.948 119.914 -0.008 0.000 2.599 581 V HA 0.108 4.228 4.120 0.000 0.000 0.300 581 V C 0.218 176.318 176.094 0.010 0.000 1.034 581 V CA 0.420 62.727 62.300 0.011 0.000 1.115 581 V CB 0.494 32.327 31.823 0.017 0.000 0.934 581 V HN 0.249 nan 8.190 nan 0.000 0.485 582 I N 3.162 123.743 120.570 0.017 0.000 2.412 582 I HA 0.293 4.463 4.170 0.000 0.000 0.296 582 I C 0.215 176.341 176.117 0.017 0.000 0.987 582 I CA -0.654 60.655 61.300 0.015 0.000 1.180 582 I CB 1.682 39.692 38.000 0.017 0.000 1.340 582 I HN 0.539 nan 8.210 nan 0.000 0.455 583 D N 4.632 125.039 120.400 0.012 0.000 2.412 583 D HA -0.046 4.594 4.640 0.000 0.000 0.257 583 D C 1.205 177.512 176.300 0.012 0.000 1.217 583 D CA 0.205 54.212 54.000 0.011 0.000 0.897 583 D CB 0.790 41.594 40.800 0.007 0.000 1.132 583 D HN 0.345 nan 8.370 nan 0.000 0.493 584 R N 4.028 124.536 120.500 0.013 0.000 2.154 584 R HA -0.199 4.141 4.340 0.000 0.000 0.248 584 R C 1.435 177.740 176.300 0.009 0.000 1.155 584 R CA 1.990 58.098 56.100 0.013 0.000 0.979 584 R CB -0.330 29.978 30.300 0.013 0.000 0.869 584 R HN 0.633 nan 8.270 nan 0.000 0.452 585 N N -0.391 118.313 118.700 0.006 0.000 2.422 585 N HA -0.084 4.656 4.740 0.000 0.000 0.181 585 N C 1.320 176.831 175.510 0.003 0.000 1.080 585 N CA 0.476 53.529 53.050 0.004 0.000 0.893 585 N CB -0.073 38.416 38.487 0.002 0.000 0.973 585 N HN 0.278 nan 8.380 nan 0.000 0.456 586 L N 0.392 121.618 121.223 0.004 0.000 2.549 586 L HA 0.092 4.432 4.340 0.000 0.000 0.229 586 L C 0.390 177.262 176.870 0.004 0.000 1.158 586 L CA 0.299 55.141 54.840 0.004 0.000 0.842 586 L CB -0.108 41.955 42.059 0.005 0.000 0.952 586 L HN 0.208 nan 8.230 nan 0.000 0.452 587 L N 0.087 121.313 121.223 0.005 0.000 2.346 587 L HA 0.551 4.891 4.340 0.000 0.000 0.276 587 L C -0.799 176.072 176.870 0.000 0.000 1.006 587 L CA -0.218 54.625 54.840 0.005 0.000 0.817 587 L CB 1.633 43.698 42.059 0.011 0.000 1.272 587 L HN -0.251 nan 8.230 nan 0.000 0.421 588 I N 5.853 126.420 120.570 -0.005 0.000 2.499 588 I HA 0.395 4.565 4.170 0.000 0.000 0.288 588 I C -0.528 175.581 176.117 -0.014 0.000 1.048 588 I CA -0.466 60.828 61.300 -0.010 0.000 1.062 588 I CB 1.789 39.781 38.000 -0.015 0.000 1.238 588 I HN 0.548 nan 8.210 nan 0.000 0.426 589 L N 4.746 125.962 121.223 -0.011 0.000 2.343 589 L HA 0.802 5.142 4.340 0.000 0.000 0.275 589 L C 0.896 177.754 176.870 -0.021 0.000 1.056 589 L CA -0.319 54.513 54.840 -0.012 0.000 0.804 589 L CB 1.663 43.720 42.059 -0.002 0.000 1.203 589 L HN 0.723 nan 8.230 nan 0.000 0.440 590 G N 0.613 109.396 108.800 -0.028 0.000 3.175 590 G HA2 0.330 4.290 3.960 0.000 0.000 0.153 590 G HA3 0.330 4.290 3.960 0.000 0.000 0.153 590 G C -0.690 174.199 174.900 -0.020 0.000 1.216 590 G CA -0.437 44.643 45.100 -0.034 0.000 0.943 590 G HN 0.320 nan 8.290 nan 0.000 0.611 591 K N -0.560 119.827 120.400 -0.021 0.000 2.276 591 K HA 0.312 4.632 4.320 0.000 0.000 0.259 591 K C 0.214 176.821 176.600 0.011 0.000 1.001 591 K CA -0.348 55.937 56.287 -0.004 0.000 0.927 591 K CB 1.020 33.519 32.500 -0.003 0.000 0.969 591 K HN 0.360 nan 8.250 nan 0.000 0.490 592 I N 1.932 122.515 120.570 0.021 0.000 2.529 592 I HA 0.082 4.252 4.170 0.000 0.000 0.284 592 I C 1.279 177.426 176.117 0.050 0.000 1.082 592 I CA 0.163 61.483 61.300 0.034 0.000 1.406 592 I CB 0.523 38.541 38.000 0.031 0.000 1.405 592 I HN 0.471 nan 8.210 nan 0.000 0.548 593 L N 5.366 126.629 121.223 0.066 0.000 2.664 593 L HA 0.471 4.811 4.340 0.000 0.000 0.233 593 L C 0.768 177.685 176.870 0.077 0.000 1.113 593 L CA -0.135 54.758 54.840 0.088 0.000 0.896 593 L CB -0.112 42.024 42.059 0.128 0.000 1.163 593 L HN 0.803 nan 8.230 nan 0.000 0.497 594 G N 0.199 109.037 108.800 0.063 0.000 2.384 594 G HA2 0.302 4.262 3.960 0.000 0.000 0.300 594 G HA3 0.302 4.262 3.960 0.000 0.000 0.300 594 G C -1.635 173.294 174.900 0.049 0.000 1.582 594 G CA -0.635 44.499 45.100 0.056 0.000 0.875 594 G HN -0.022 nan 8.290 nan 0.000 0.628 595 E N 0.106 120.334 120.200 0.046 0.000 2.316 595 E HA 0.516 4.866 4.350 0.000 0.000 0.254 595 E C 0.489 177.118 176.600 0.048 0.000 0.902 595 E CA -0.704 55.723 56.400 0.045 0.000 0.801 595 E CB 2.001 31.722 29.700 0.036 0.000 1.270 595 E HN 0.760 nan 8.360 nan 0.000 0.414 596 G N 1.418 110.254 108.800 0.058 0.000 2.588 596 G HA2 0.015 3.975 3.960 0.000 0.000 0.281 596 G HA3 0.015 3.975 3.960 0.000 0.000 0.281 596 G C 0.811 175.756 174.900 0.076 0.000 1.236 596 G CA -0.157 44.984 45.100 0.068 0.000 0.969 596 G HN 0.572 nan 8.290 nan 0.000 0.504 597 E N -0.320 119.931 120.200 0.085 0.000 2.085 597 E HA -0.168 4.182 4.350 0.000 0.000 0.194 597 E C 1.736 178.379 176.600 0.071 0.000 0.994 597 E CA 1.408 57.849 56.400 0.069 0.000 0.801 597 E CB -0.359 29.385 29.700 0.073 0.000 0.743 597 E HN 0.421 nan 8.360 nan 0.000 0.453 598 F N -0.108 119.837 119.950 -0.008 0.000 1.990 598 F HA 0.127 4.654 4.527 -0.000 0.000 0.294 598 F C 1.681 177.472 175.800 -0.015 0.000 1.177 598 F CA 2.085 60.077 58.000 -0.013 0.000 1.167 598 F CB -0.665 38.328 39.000 -0.012 0.000 0.971 598 F HN 0.182 nan 8.300 nan 0.000 0.483 599 G N -1.998 106.936 108.800 0.222 0.000 3.259 599 G HA2 0.489 4.449 3.960 0.000 0.000 0.178 599 G HA3 0.489 4.449 3.960 0.000 0.000 0.178 599 G C -1.503 173.443 174.900 0.077 0.000 1.129 599 G CA 0.088 45.254 45.100 0.110 0.000 0.816 599 G HN 0.493 nan 8.290 nan 0.000 0.634 600 S N -1.695 114.043 115.700 0.065 0.000 2.546 600 S HA 0.583 5.053 4.470 0.000 0.000 0.272 600 S C -1.369 173.264 174.600 0.054 0.000 1.140 600 S CA -0.619 57.612 58.200 0.052 0.000 0.920 600 S CB 1.660 64.882 63.200 0.037 0.000 1.083 600 S HN 1.330 nan 8.310 nan 0.000 0.476 601 V N 4.880 124.827 119.914 0.055 0.000 2.427 601 V HA 0.713 4.833 4.120 0.000 0.000 0.286 601 V C -0.792 175.340 176.094 0.063 0.000 1.034 601 V CA -0.547 61.789 62.300 0.060 0.000 0.893 601 V CB 1.161 33.020 31.823 0.060 0.000 0.982 601 V HN 1.039 nan 8.190 nan 0.000 0.452 602 M N 5.264 124.901 119.600 0.063 0.000 2.530 602 M HA 0.513 4.993 4.480 0.000 0.000 0.307 602 M C -0.525 175.809 176.300 0.057 0.000 1.161 602 M CA -0.687 54.644 55.300 0.052 0.000 0.903 602 M CB 2.332 34.951 32.600 0.031 0.000 1.711 602 M HN 0.819 nan 8.290 nan 0.000 0.451 603 E N 0.694 120.908 120.200 0.023 0.000 2.366 603 E HA 0.713 5.063 4.350 0.000 0.000 0.266 603 E C -0.079 176.482 176.600 -0.066 0.000 1.051 603 E CA -0.643 55.722 56.400 -0.058 0.000 0.884 603 E CB 0.900 30.487 29.700 -0.189 0.000 1.006 603 E HN 0.763 nan 8.360 nan 0.000 0.417 604 G N 1.104 109.851 108.800 -0.087 0.000 2.550 604 G HA2 0.362 4.322 3.960 0.000 0.000 0.293 604 G HA3 0.362 4.322 3.960 0.000 0.000 0.293 604 G C -1.562 173.299 174.900 -0.065 0.000 1.402 604 G CA -1.059 44.005 45.100 -0.061 0.000 0.784 604 G HN 0.439 nan 8.290 nan 0.000 0.482 605 N N -0.586 118.088 118.700 -0.042 0.000 2.321 605 N HA 0.634 5.374 4.740 0.000 0.000 0.299 605 N C -1.307 174.195 175.510 -0.013 0.000 1.048 605 N CA -0.479 52.552 53.050 -0.033 0.000 0.836 605 N CB 2.325 40.791 38.487 -0.036 0.000 1.269 605 N HN 0.508 nan 8.380 nan 0.000 0.486 606 L N 0.854 122.074 121.223 -0.004 0.000 2.313 606 L HA 0.677 5.017 4.340 0.000 0.000 0.283 606 L C 0.073 176.943 176.870 0.001 0.000 1.013 606 L CA -0.587 54.255 54.840 0.004 0.000 0.816 606 L CB 0.622 42.689 42.059 0.013 0.000 1.236 606 L HN 0.541 nan 8.230 nan 0.000 0.419 607 K N 3.922 124.323 120.400 0.001 0.000 2.174 607 K HA 0.675 4.995 4.320 0.000 0.000 0.275 607 K C -0.435 176.166 176.600 0.002 0.000 1.015 607 K CA -0.367 55.920 56.287 0.000 0.000 0.933 607 K CB 0.747 33.246 32.500 -0.001 0.000 1.025 607 K HN 0.815 nan 8.250 nan 0.000 0.463 608 Q N -0.057 119.745 119.800 0.002 0.000 2.852 608 Q HA 0.272 4.612 4.340 0.000 0.000 0.262 608 Q C 0.492 176.494 176.000 0.002 0.000 1.051 608 Q CA -0.813 54.992 55.803 0.003 0.000 0.894 608 Q CB 1.253 29.993 28.738 0.004 0.000 1.381 608 Q HN 0.788 nan 8.270 nan 0.000 0.501 609 E N 0.756 120.957 120.200 0.002 0.000 2.051 609 E HA -0.209 4.141 4.350 0.000 0.000 0.192 609 E C 1.108 177.708 176.600 0.001 0.000 0.991 609 E CA 1.497 57.897 56.400 0.001 0.000 0.799 609 E CB -0.069 29.631 29.700 0.001 0.000 0.748 609 E HN 0.548 nan 8.360 nan 0.000 0.449 610 D N -1.122 119.278 120.400 0.001 0.000 2.244 610 D HA -0.231 4.409 4.640 0.000 0.000 0.197 610 D C 1.432 177.732 176.300 0.000 0.000 1.006 610 D CA 1.975 55.975 54.000 0.001 0.000 0.888 610 D CB -0.184 40.617 40.800 0.002 0.000 0.912 610 D HN 0.431 nan 8.370 nan 0.000 0.452 611 G N -0.752 108.048 108.800 0.000 0.000 2.317 611 G HA2 -0.293 3.667 3.960 0.000 0.000 0.227 611 G HA3 -0.293 3.667 3.960 0.000 0.000 0.227 611 G C 0.692 175.591 174.900 -0.001 0.000 1.042 611 G CA 0.925 46.024 45.100 -0.001 0.000 0.623 611 G HN 0.638 nan 8.290 nan 0.000 0.509 612 T N -0.181 114.372 114.554 -0.000 0.000 2.860 612 T HA 0.609 4.959 4.350 0.000 0.000 0.299 612 T C 0.387 175.086 174.700 -0.001 0.000 1.045 612 T CA 0.820 62.920 62.100 -0.001 0.000 1.071 612 T CB 1.695 70.563 68.868 0.001 0.000 0.985 612 T HN 0.611 nan 8.240 nan 0.000 0.537 613 S N 1.006 116.704 115.700 -0.003 0.000 2.593 613 S HA 0.684 5.154 4.470 0.000 0.000 0.297 613 S C -0.777 173.822 174.600 -0.002 0.000 1.112 613 S CA -0.823 57.374 58.200 -0.004 0.000 1.043 613 S CB 1.120 64.314 63.200 -0.011 0.000 1.054 613 S HN 0.763 nan 8.310 nan 0.000 0.516 614 L N 2.402 123.626 121.223 0.002 0.000 2.365 614 L HA 0.642 4.982 4.340 0.000 0.000 0.273 614 L C -0.701 176.174 176.870 0.009 0.000 1.000 614 L CA -0.684 54.162 54.840 0.011 0.000 0.819 614 L CB 1.528 43.599 42.059 0.020 0.000 1.284 614 L HN 0.387 nan 8.230 nan 0.000 0.418 615 K N 2.983 123.393 120.400 0.016 0.000 2.368 615 K HA 0.579 4.899 4.320 0.000 0.000 0.282 615 K C -0.989 175.661 176.600 0.083 0.000 1.035 615 K CA -0.020 56.267 56.287 -0.000 0.000 0.973 615 K CB 0.636 33.126 32.500 -0.017 0.000 0.957 615 K HN 0.488 nan 8.250 nan 0.000 0.474 616 V N 0.020 119.970 119.914 0.060 0.000 3.130 616 V HA 0.933 5.053 4.120 0.000 0.000 0.310 616 V C -0.974 175.214 176.094 0.158 0.000 1.158 616 V CA -1.179 61.192 62.300 0.119 0.000 1.029 616 V CB 1.802 33.663 31.823 0.063 0.000 1.057 616 V HN 0.733 nan 8.190 nan 0.000 0.436 617 A N 1.590 124.518 122.820 0.180 0.000 2.330 617 A HA 0.882 5.202 4.320 0.000 0.000 0.327 617 A C -0.766 176.876 177.584 0.096 0.000 1.155 617 A CA -0.702 51.436 52.037 0.168 0.000 0.803 617 A CB 1.658 20.775 19.000 0.195 0.000 1.208 617 A HN 1.451 nan 8.150 nan 0.000 0.477 618 V N 3.147 123.109 119.914 0.079 0.000 2.350 618 V HA 0.325 4.445 4.120 0.000 0.000 0.285 618 V C 0.006 176.137 176.094 0.062 0.000 1.014 618 V CA -0.555 61.782 62.300 0.063 0.000 0.831 618 V CB 1.293 33.144 31.823 0.048 0.000 1.000 618 V HN 0.878 nan 8.190 nan 0.000 0.433 619 K N 3.117 123.557 120.400 0.067 0.000 2.211 619 K HA 0.594 4.914 4.320 0.000 0.000 0.275 619 K C 0.108 176.754 176.600 0.076 0.000 1.024 619 K CA -0.318 56.011 56.287 0.069 0.000 0.887 619 K CB 1.546 34.086 32.500 0.067 0.000 1.084 619 K HN 0.861 nan 8.250 nan 0.000 0.463 620 T N 1.459 116.054 114.554 0.069 0.000 2.855 620 T HA 0.672 5.022 4.350 0.000 0.000 0.281 620 T C 0.080 174.822 174.700 0.070 0.000 1.007 620 T CA -0.936 61.196 62.100 0.053 0.000 1.009 620 T CB 1.051 69.938 68.868 0.031 0.000 0.983 620 T HN 0.633 nan 8.240 nan 0.000 0.455 621 M N 0.505 120.126 119.600 0.035 0.000 3.163 621 M HA 0.736 5.216 4.480 0.000 0.000 0.287 621 M C -1.151 175.097 176.300 -0.085 0.000 1.323 621 M CA -1.242 54.082 55.300 0.041 0.000 0.760 621 M CB 1.711 34.446 32.600 0.225 0.000 1.770 621 M HN 0.638 nan 8.290 nan 0.000 0.431 632 E N 1.154 121.414 120.200 0.099 0.000 2.086 632 E HA -0.409 3.941 4.350 0.000 0.000 0.205 632 E C 1.893 178.544 176.600 0.085 0.000 1.027 632 E CA 3.840 60.288 56.400 0.081 0.000 0.830 632 E CB -1.502 28.226 29.700 0.046 0.000 0.751 632 E HN 1.124 nan 8.360 nan 0.000 0.456 633 E N -0.412 119.839 120.200 0.086 0.000 2.108 633 E HA -0.204 4.146 4.350 0.000 0.000 0.203 633 E C 1.967 178.628 176.600 0.103 0.000 1.022 633 E CA 1.949 58.396 56.400 0.079 0.000 0.823 633 E CB -1.182 28.566 29.700 0.080 0.000 0.744 633 E HN 0.911 nan 8.360 nan 0.000 0.456 634 F N 0.752 120.715 119.950 0.023 0.000 2.095 634 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 634 F C 2.287 178.099 175.800 0.020 0.000 1.104 634 F CA 2.041 60.059 58.000 0.030 0.000 1.232 634 F CB -0.327 38.696 39.000 0.039 0.000 0.987 634 F HN 0.179 nan 8.300 nan 0.000 0.475 635 L N -0.015 121.137 121.223 -0.119 0.000 2.079 635 L HA -0.260 4.080 4.340 0.000 0.000 0.210 635 L C 2.528 179.249 176.870 -0.248 0.000 1.081 635 L CA 1.624 56.318 54.840 -0.242 0.000 0.752 635 L CB -0.851 41.199 42.059 -0.015 0.000 0.896 635 L HN 0.152 nan 8.230 nan 0.000 0.433 636 S N -0.650 114.960 115.700 -0.150 0.000 2.382 636 S HA -0.180 4.290 4.470 0.000 0.000 0.228 636 S C 1.737 176.232 174.600 -0.176 0.000 1.027 636 S CA 1.175 59.297 58.200 -0.129 0.000 0.991 636 S CB -0.307 62.852 63.200 -0.069 0.000 0.823 636 S HN 0.478 nan 8.310 nan 0.000 0.469 637 E N 1.966 122.046 120.200 -0.200 0.000 2.038 637 E HA -0.185 4.165 4.350 0.000 0.000 0.195 637 E C 2.474 178.906 176.600 -0.279 0.000 1.000 637 E CA 1.300 57.586 56.400 -0.189 0.000 0.803 637 E CB -0.425 29.189 29.700 -0.145 0.000 0.750 637 E HN 0.560 nan 8.360 nan 0.000 0.448 638 A N 1.676 124.262 122.820 -0.389 0.000 1.940 638 A HA -0.130 4.190 4.320 0.000 0.000 0.219 638 A C 2.435 179.860 177.584 -0.266 0.000 1.176 638 A CA 1.874 53.715 52.037 -0.326 0.000 0.631 638 A CB -0.601 18.165 19.000 -0.390 0.000 0.814 638 A HN 0.301 nan 8.150 nan 0.000 0.446 639 A N -1.152 121.520 122.820 -0.247 0.000 1.877 639 A HA -0.195 4.125 4.320 0.000 0.000 0.216 639 A C 2.394 179.816 177.584 -0.270 0.000 1.186 639 A CA 1.628 53.542 52.037 -0.205 0.000 0.620 639 A CB -1.415 17.492 19.000 -0.156 0.000 0.822 639 A HN 0.650 nan 8.150 nan 0.000 0.443 640 C N -0.854 118.253 119.300 -0.322 0.000 2.440 640 C HA -0.165 4.295 4.460 0.000 0.000 0.282 640 C C 2.773 177.264 174.990 -0.833 0.000 1.223 640 C CA 1.730 60.465 59.018 -0.471 0.000 1.744 640 C CB -1.328 26.173 27.740 -0.398 0.000 2.061 640 C HN 0.660 nan 8.230 nan 0.000 0.456 641 M N 0.394 119.454 119.600 -0.899 0.000 2.124 641 M HA -0.279 4.201 4.480 0.000 0.000 0.253 641 M C 2.192 178.109 176.300 -0.638 0.000 1.077 641 M CA 2.437 57.112 55.300 -1.042 0.000 1.085 641 M CB -0.619 31.735 32.600 -0.410 0.000 1.320 641 M HN 0.403 nan 8.290 nan 0.000 0.404 642 K N -0.003 120.180 120.400 -0.362 0.000 2.218 642 K HA -0.220 4.100 4.320 0.000 0.000 0.205 642 K C 1.085 177.575 176.600 -0.184 0.000 1.046 642 K CA 1.561 57.732 56.287 -0.193 0.000 0.933 642 K CB -0.091 32.323 32.500 -0.143 0.000 0.728 642 K HN 0.336 nan 8.250 nan 0.000 0.454 643 D N -0.295 119.920 120.400 -0.308 0.000 2.277 643 D HA -0.059 4.581 4.640 0.000 0.000 0.208 643 D C -0.027 176.259 176.300 -0.022 0.000 0.962 643 D CA 0.421 54.312 54.000 -0.183 0.000 0.865 643 D CB -0.033 40.644 40.800 -0.205 0.000 0.939 643 D HN 0.005 nan 8.370 nan 0.000 0.510 644 F N 0.989 120.907 119.950 -0.053 0.000 2.608 644 F HA 0.135 4.662 4.527 -0.000 0.000 0.380 644 F C 1.130 176.956 175.800 0.043 0.000 1.083 644 F CA -0.517 57.511 58.000 0.047 0.000 1.266 644 F CB 0.361 39.325 39.000 -0.059 0.000 1.076 644 F HN -0.364 nan 8.300 nan 0.000 0.574 645 S N 3.947 119.811 115.700 0.273 0.000 2.571 645 S HA 0.377 4.847 4.470 0.000 0.000 0.238 645 S C -1.521 172.939 174.600 -0.234 0.000 1.153 645 S CA -0.361 57.860 58.200 0.036 0.000 1.141 645 S CB -0.068 63.173 63.200 0.069 0.000 1.133 645 S HN 0.774 nan 8.310 nan 0.000 0.464 646 H N 4.720 123.544 119.070 -0.409 0.000 3.123 646 H HA 0.321 4.877 4.556 0.000 0.000 0.346 646 H C -2.695 172.472 175.328 -0.269 0.000 1.138 646 H CA -1.035 54.693 56.048 -0.533 0.000 1.273 646 H CB 2.436 31.527 29.762 -1.118 0.000 1.926 646 H HN 0.365 nan 8.280 nan 0.000 0.524 647 P HA -0.020 nan 4.420 nan 0.000 0.226 647 P C 0.007 177.356 177.300 0.081 0.000 1.153 647 P CA 0.887 63.964 63.100 -0.038 0.000 0.777 647 P CB 0.447 32.087 31.700 -0.099 0.000 0.794 648 N N -0.913 117.944 118.700 0.261 0.000 2.238 648 N HA 0.162 4.902 4.740 0.000 0.000 0.222 648 N C -0.723 174.790 175.510 0.005 0.000 1.133 648 N CA -0.137 52.979 53.050 0.109 0.000 0.854 648 N CB 0.742 39.280 38.487 0.084 0.000 1.041 648 N HN -0.077 nan 8.380 nan 0.000 0.510 649 V N 1.170 121.093 119.914 0.016 0.000 2.638 649 V HA 0.328 4.448 4.120 0.000 0.000 0.306 649 V C -0.068 176.094 176.094 0.113 0.000 1.052 649 V CA -1.082 61.246 62.300 0.047 0.000 0.885 649 V CB 2.436 34.224 31.823 -0.059 0.000 0.999 649 V HN 0.117 nan 8.190 nan 0.000 0.424 650 I N 3.655 124.332 120.570 0.179 0.000 2.813 650 I HA 0.231 4.401 4.170 0.000 0.000 0.287 650 I C 0.649 176.896 176.117 0.217 0.000 1.196 650 I CA 0.099 61.485 61.300 0.143 0.000 1.421 650 I CB 0.477 38.513 38.000 0.061 0.000 1.365 650 I HN 0.691 nan 8.210 nan 0.000 0.591 651 R N 7.259 127.842 120.500 0.137 0.000 2.229 651 R HA 0.393 4.733 4.340 0.000 0.000 0.332 651 R C -1.051 175.316 176.300 0.112 0.000 0.989 651 R CA -0.659 55.520 56.100 0.132 0.000 0.842 651 R CB 0.915 31.260 30.300 0.076 0.000 1.119 651 R HN 0.680 nan 8.270 nan 0.000 0.456 652 L N 5.823 127.124 121.223 0.131 0.000 2.410 652 L HA 0.145 4.485 4.340 0.000 0.000 0.273 652 L C 0.022 176.914 176.870 0.036 0.000 1.144 652 L CA 0.056 54.947 54.840 0.085 0.000 0.863 652 L CB 0.582 42.693 42.059 0.086 0.000 1.140 652 L HN 0.886 nan 8.230 nan 0.000 0.463 653 L N 5.408 126.651 121.223 0.034 0.000 2.375 653 L HA 0.412 4.752 4.340 0.000 0.000 0.215 653 L C 1.017 177.893 176.870 0.010 0.000 1.108 653 L CA 0.560 55.413 54.840 0.022 0.000 0.830 653 L CB -0.316 41.761 42.059 0.029 0.000 0.959 653 L HN 0.928 nan 8.230 nan 0.000 0.457 654 G N -0.560 108.247 108.800 0.011 0.000 2.356 654 G HA2 0.303 4.263 3.960 0.000 0.000 0.300 654 G HA3 0.303 4.263 3.960 0.000 0.000 0.300 654 G C -1.667 173.249 174.900 0.026 0.000 1.331 654 G CA -0.252 44.851 45.100 0.005 0.000 0.905 654 G HN -0.109 nan 8.290 nan 0.000 0.587 655 V N -3.120 116.813 119.914 0.032 0.000 2.823 655 V HA 0.862 4.982 4.120 0.000 0.000 0.312 655 V C 0.119 176.256 176.094 0.072 0.000 1.072 655 V CA -1.038 61.308 62.300 0.076 0.000 0.937 655 V CB 1.205 33.099 31.823 0.120 0.000 1.013 655 V HN 1.196 nan 8.190 nan 0.000 0.430 656 C N 3.196 122.545 119.300 0.083 0.000 2.470 656 C HA 0.819 5.279 4.460 0.000 0.000 0.341 656 C C -0.196 174.836 174.990 0.071 0.000 1.190 656 C CA -0.385 58.671 59.018 0.063 0.000 1.904 656 C CB 1.114 28.881 27.740 0.047 0.000 2.354 656 C HN 0.880 nan 8.230 nan 0.000 0.509 657 I N 2.001 122.601 120.570 0.050 0.000 2.497 657 I HA 0.259 4.429 4.170 0.000 0.000 0.284 657 I C -0.487 175.644 176.117 0.023 0.000 1.060 657 I CA -0.018 61.306 61.300 0.041 0.000 1.071 657 I CB 1.282 39.310 38.000 0.047 0.000 1.216 657 I HN 0.603 nan 8.210 nan 0.000 0.442 658 E N 7.017 127.225 120.200 0.014 0.000 2.115 658 E HA 0.369 4.719 4.350 0.000 0.000 0.282 658 E C -0.197 176.403 176.600 0.000 0.000 0.987 658 E CA -0.781 55.623 56.400 0.006 0.000 0.797 658 E CB 1.102 30.804 29.700 0.003 0.000 1.086 658 E HN 0.393 nan 8.360 nan 0.000 0.397 668 M N 1.816 121.469 119.600 0.089 0.000 2.263 668 M HA 0.485 4.965 4.480 0.000 0.000 0.295 668 M C 0.301 176.687 176.300 0.143 0.000 1.028 668 M CA -1.083 54.275 55.300 0.097 0.000 0.921 668 M CB 2.903 35.542 32.600 0.064 0.000 1.601 668 M HN 0.258 nan 8.290 nan 0.000 0.440 669 V N 1.496 121.506 119.914 0.159 0.000 2.607 669 V HA 0.601 4.721 4.120 0.000 0.000 0.289 669 V C -0.455 175.693 176.094 0.089 0.000 1.053 669 V CA -0.583 61.801 62.300 0.140 0.000 0.996 669 V CB 0.958 32.873 31.823 0.153 0.000 0.995 669 V HN 0.665 nan 8.190 nan 0.000 0.476 670 I N 5.432 126.044 120.570 0.071 0.000 2.362 670 I HA 0.628 4.798 4.170 0.000 0.000 0.289 670 I C -0.244 175.906 176.117 0.055 0.000 0.994 670 I CA -0.653 60.682 61.300 0.058 0.000 1.158 670 I CB 0.940 38.968 38.000 0.047 0.000 1.315 670 I HN 0.644 nan 8.210 nan 0.000 0.451 671 L N 7.332 128.590 121.223 0.059 0.000 2.371 671 L HA 0.589 4.929 4.340 0.000 0.000 0.262 671 L C -2.389 174.523 176.870 0.071 0.000 1.006 671 L CA -1.752 53.121 54.840 0.055 0.000 0.818 671 L CB 2.548 44.628 42.059 0.036 0.000 1.354 671 L HN 0.323 nan 8.230 nan 0.000 0.415 672 P HA -0.059 nan 4.420 nan 0.000 0.265 672 P C -0.779 176.587 177.300 0.111 0.000 1.193 672 P CA 0.082 63.231 63.100 0.081 0.000 0.765 672 P CB 0.291 32.020 31.700 0.049 0.000 0.823 673 F N 4.213 124.159 119.950 -0.007 0.000 2.443 673 F HA 0.244 4.771 4.527 0.000 0.000 0.353 673 F C 0.153 175.940 175.800 -0.021 0.000 1.101 673 F CA -0.014 57.979 58.000 -0.012 0.000 1.226 673 F CB 0.405 39.397 39.000 -0.014 0.000 1.140 673 F HN 0.129 nan 8.300 nan 0.000 0.557 674 M N 7.703 126.858 119.600 -0.741 0.000 2.078 674 M HA 0.189 4.669 4.480 0.000 0.000 0.320 674 M C 0.617 176.375 176.300 -0.904 0.000 0.969 674 M CA -0.556 54.398 55.300 -0.577 0.000 0.929 674 M CB 1.807 34.220 32.600 -0.311 0.000 1.504 674 M HN 0.743 nan 8.290 nan 0.000 0.419 675 K N 1.185 121.164 120.400 -0.701 0.000 2.217 675 K HA -0.097 4.223 4.320 0.000 0.000 0.202 675 K C 0.558 176.964 176.600 -0.324 0.000 1.051 675 K CA 1.586 57.551 56.287 -0.536 0.000 0.952 675 K CB -0.121 32.218 32.500 -0.267 0.000 0.736 675 K HN 0.422 nan 8.250 nan 0.000 0.453 676 Y N 1.554 121.774 120.300 -0.133 0.000 2.561 676 Y HA 0.163 4.713 4.550 0.000 0.000 0.291 676 Y C 1.569 177.456 175.900 -0.022 0.000 1.141 676 Y CA 0.335 58.414 58.100 -0.036 0.000 1.303 676 Y CB -0.311 38.095 38.460 -0.089 0.000 1.015 676 Y HN 0.438 nan 8.280 nan 0.000 0.547 677 G N 0.680 109.476 108.800 -0.008 0.000 2.593 677 G HA2 -0.247 3.713 3.960 0.000 0.000 0.237 677 G HA3 -0.247 3.713 3.960 0.000 0.000 0.237 677 G C -0.588 174.302 174.900 -0.016 0.000 1.312 677 G CA -0.278 44.812 45.100 -0.016 0.000 0.896 677 G HN 0.341 nan 8.290 nan 0.000 0.574 678 D N 0.033 120.436 120.400 0.004 0.000 2.283 678 D HA 0.356 4.996 4.640 0.000 0.000 0.248 678 D C 1.647 177.943 176.300 -0.006 0.000 1.072 678 D CA -0.277 53.713 54.000 -0.017 0.000 0.929 678 D CB 1.799 42.599 40.800 -0.001 0.000 1.182 678 D HN 0.615 nan 8.370 nan 0.000 0.433 679 L N 1.234 122.424 121.223 -0.054 0.000 2.131 679 L HA -0.193 4.147 4.340 0.000 0.000 0.210 679 L C 2.271 179.158 176.870 0.028 0.000 1.092 679 L CA 1.636 56.417 54.840 -0.099 0.000 0.759 679 L CB -0.930 41.016 42.059 -0.189 0.000 0.903 679 L HN 0.641 nan 8.230 nan 0.000 0.435 680 H N -1.216 117.831 119.070 -0.039 0.000 2.321 680 H HA -0.134 4.421 4.556 -0.000 0.000 0.300 680 H C 1.548 176.837 175.328 -0.065 0.000 1.087 680 H CA 1.882 57.919 56.048 -0.019 0.000 1.319 680 H CB 0.253 30.011 29.762 -0.007 0.000 1.379 680 H HN 0.379 nan 8.280 nan 0.000 0.501 681 T N 0.096 114.556 114.554 -0.156 0.000 2.995 681 T HA -0.134 4.216 4.350 0.000 0.000 0.269 681 T C 1.632 176.028 174.700 -0.506 0.000 1.091 681 T CA 0.956 62.808 62.100 -0.413 0.000 1.128 681 T CB -0.471 68.206 68.868 -0.318 0.000 0.891 681 T HN 0.414 nan 8.240 nan 0.000 0.492 682 Y N 1.649 121.793 120.300 -0.260 0.000 2.220 682 Y HA 0.051 4.601 4.550 -0.000 0.000 0.291 682 Y C 1.932 177.785 175.900 -0.078 0.000 1.129 682 Y CA 0.936 58.986 58.100 -0.082 0.000 1.161 682 Y CB -0.341 38.089 38.460 -0.051 0.000 0.997 682 Y HN 0.071 nan 8.280 nan 0.000 0.522 683 L N -0.411 120.811 121.223 -0.002 0.000 2.042 683 L HA -0.279 4.061 4.340 0.000 0.000 0.210 683 L C 2.385 179.164 176.870 -0.152 0.000 1.076 683 L CA 1.366 56.181 54.840 -0.041 0.000 0.749 683 L CB -0.715 41.339 42.059 -0.008 0.000 0.893 683 L HN 0.297 nan 8.230 nan 0.000 0.432 684 L N -1.638 119.433 121.223 -0.253 0.000 1.994 684 L HA -0.265 4.075 4.340 0.000 0.000 0.208 684 L C 2.576 179.370 176.870 -0.127 0.000 1.071 684 L CA 1.643 56.342 54.840 -0.235 0.000 0.745 684 L CB -0.843 41.010 42.059 -0.343 0.000 0.892 684 L HN 0.208 nan 8.230 nan 0.000 0.431 685 Y N 0.308 120.507 120.300 -0.169 0.000 2.193 685 Y HA -0.316 4.234 4.550 0.000 0.000 0.285 685 Y C 3.072 178.844 175.900 -0.212 0.000 1.166 685 Y CA 0.962 58.955 58.100 -0.178 0.000 1.181 685 Y CB -0.305 38.029 38.460 -0.211 0.000 0.976 685 Y HN 0.364 nan 8.280 nan 0.000 0.520 686 S N 0.600 116.222 115.700 -0.130 0.000 2.469 686 S HA -0.143 4.327 4.470 0.000 0.000 0.238 686 S C 1.557 176.120 174.600 -0.063 0.000 0.998 686 S CA 0.659 58.763 58.200 -0.159 0.000 0.957 686 S CB -0.301 62.769 63.200 -0.216 0.000 0.764 686 S HN 0.424 nan 8.310 nan 0.000 0.514 687 R N 0.240 120.717 120.500 -0.038 0.000 2.310 687 R HA 0.346 4.686 4.340 0.000 0.000 0.202 687 R C -0.201 176.107 176.300 0.013 0.000 0.933 687 R CA 0.160 56.256 56.100 -0.006 0.000 1.054 687 R CB -0.171 30.118 30.300 -0.019 0.000 0.985 687 R HN 0.437 nan 8.270 nan 0.000 0.489 688 L N 0.838 122.070 121.223 0.015 0.000 2.334 688 L HA 0.309 4.649 4.340 0.000 0.000 0.273 688 L C 0.544 177.413 176.870 -0.000 0.000 1.013 688 L CA -1.032 53.817 54.840 0.016 0.000 0.816 688 L CB 1.409 43.488 42.059 0.034 0.000 1.278 688 L HN -0.115 nan 8.230 nan 0.000 0.431 689 E N 0.622 120.821 120.200 -0.002 0.000 2.428 689 E HA 0.014 4.364 4.350 0.000 0.000 0.257 689 E C 1.066 177.651 176.600 -0.025 0.000 1.197 689 E CA 1.128 57.523 56.400 -0.010 0.000 0.974 689 E CB 0.545 30.241 29.700 -0.006 0.000 0.976 689 E HN 0.925 nan 8.360 nan 0.000 0.463 690 T N -2.430 112.107 114.554 -0.029 0.000 11.562 690 T HA -0.230 4.120 4.350 0.000 0.000 0.412 690 T C 0.831 175.488 174.700 -0.072 0.000 1.498 690 T CA 1.533 63.607 62.100 -0.044 0.000 2.462 690 T CB -1.873 66.965 68.868 -0.050 0.000 2.836 690 T HN 0.747 nan 8.240 nan 0.000 0.936 691 G N 3.055 111.800 108.800 -0.091 0.000 2.562 691 G HA2 0.577 4.537 3.960 0.000 0.000 0.275 691 G HA3 0.577 4.537 3.960 0.000 0.000 0.275 691 G C -2.362 172.482 174.900 -0.092 0.000 1.196 691 G CA -0.855 44.167 45.100 -0.129 0.000 0.908 691 G HN 0.587 nan 8.290 nan 0.000 0.524 692 P HA 0.155 nan 4.420 nan 0.000 0.263 692 P C 0.546 177.800 177.300 -0.077 0.000 1.162 692 P CA 0.369 63.398 63.100 -0.118 0.000 0.758 692 P CB -0.163 31.322 31.700 -0.359 0.000 0.773 693 K N 2.507 122.900 120.400 -0.011 0.000 2.402 693 K HA -0.113 4.207 4.320 0.000 0.000 0.265 693 K C 0.396 177.021 176.600 0.042 0.000 0.978 693 K CA 0.227 56.530 56.287 0.027 0.000 0.913 693 K CB -0.921 31.605 32.500 0.044 0.000 0.954 693 K HN 0.799 nan 8.250 nan 0.000 0.511 694 H N 0.413 119.470 119.070 -0.021 0.000 3.217 694 H HA 0.124 4.680 4.556 -0.000 0.000 0.272 694 H C 0.010 175.334 175.328 -0.006 0.000 0.929 694 H CA 0.366 56.404 56.048 -0.018 0.000 1.425 694 H CB -0.586 29.165 29.762 -0.019 0.000 1.505 694 H HN 0.444 nan 8.280 nan 0.000 0.542 695 I N 9.353 129.741 120.570 -0.303 0.000 2.578 695 I HA 0.076 4.246 4.170 0.000 0.000 0.286 695 I C -1.692 174.265 176.117 -0.266 0.000 1.126 695 I CA -1.632 59.552 61.300 -0.193 0.000 1.380 695 I CB 0.348 38.300 38.000 -0.079 0.000 1.408 695 I HN 0.603 nan 8.210 nan 0.000 0.532 696 P HA 0.041 nan 4.420 nan 0.000 0.276 696 P C 0.685 177.943 177.300 -0.069 0.000 1.261 696 P CA -0.589 62.510 63.100 -0.001 0.000 0.800 696 P CB 1.322 33.044 31.700 0.037 0.000 1.066 697 L N 1.496 122.702 121.223 -0.028 0.000 2.021 697 L HA -0.267 4.073 4.340 0.000 0.000 0.215 697 L C 2.445 179.271 176.870 -0.074 0.000 1.074 697 L CA 2.238 57.052 54.840 -0.043 0.000 0.760 697 L CB -1.618 40.433 42.059 -0.013 0.000 0.889 697 L HN 0.275 nan 8.230 nan 0.000 0.433 698 Q N -1.031 118.728 119.800 -0.069 0.000 2.112 698 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 698 Q C 2.075 177.983 176.000 -0.153 0.000 0.987 698 Q CA 2.677 58.431 55.803 -0.081 0.000 0.858 698 Q CB -0.826 27.876 28.738 -0.060 0.000 0.905 698 Q HN 0.577 nan 8.270 nan 0.000 0.420 699 T N 0.438 114.854 114.554 -0.230 0.000 2.857 699 T HA -0.013 4.337 4.350 0.000 0.000 0.266 699 T C 1.750 176.008 174.700 -0.737 0.000 1.048 699 T CA 0.743 62.563 62.100 -0.466 0.000 1.139 699 T CB -0.187 68.410 68.868 -0.453 0.000 0.874 699 T HN 0.147 nan 8.240 nan 0.000 0.455 700 L N 0.491 121.464 121.223 -0.417 0.000 2.083 700 L HA -0.043 4.297 4.340 0.000 0.000 0.209 700 L C 2.478 179.313 176.870 -0.058 0.000 1.083 700 L CA 1.068 55.791 54.840 -0.194 0.000 0.752 700 L CB -0.611 41.417 42.059 -0.051 0.000 0.899 700 L HN 0.268 nan 8.230 nan 0.000 0.433 701 L N -0.505 120.673 121.223 -0.075 0.000 2.027 701 L HA -0.198 4.142 4.340 0.000 0.000 0.206 701 L C 2.671 179.556 176.870 0.025 0.000 1.074 701 L CA 0.961 55.802 54.840 0.002 0.000 0.745 701 L CB -0.452 41.605 42.059 -0.002 0.000 0.898 701 L HN 0.169 nan 8.230 nan 0.000 0.433 702 K N 0.342 120.706 120.400 -0.060 0.000 2.074 702 K HA -0.216 4.104 4.320 0.000 0.000 0.209 702 K C 1.878 178.564 176.600 0.144 0.000 1.048 702 K CA 1.710 57.992 56.287 -0.009 0.000 0.926 702 K CB -0.395 32.047 32.500 -0.096 0.000 0.713 702 K HN -0.002 nan 8.250 nan 0.000 0.444 703 F N 0.260 120.235 119.950 0.042 0.000 2.095 703 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 703 F C 2.182 178.045 175.800 0.105 0.000 1.104 703 F CA 1.352 59.383 58.000 0.052 0.000 1.232 703 F CB -0.850 38.176 39.000 0.044 0.000 0.987 703 F HN 0.052 nan 8.300 nan 0.000 0.475 704 M N -0.969 118.829 119.600 0.331 0.000 2.156 704 M HA -0.151 4.329 4.480 0.000 0.000 0.264 704 M C 2.172 178.677 176.300 0.341 0.000 1.067 704 M CA 0.978 56.481 55.300 0.339 0.000 1.131 704 M CB -0.587 32.164 32.600 0.253 0.000 1.368 704 M HN -0.100 nan 8.290 nan 0.000 0.416 705 V N 0.761 120.811 119.914 0.227 0.000 2.231 705 V HA -0.327 3.793 4.120 0.000 0.000 0.248 705 V C 1.755 177.928 176.094 0.131 0.000 1.054 705 V CA 2.235 64.632 62.300 0.162 0.000 1.015 705 V CB -0.895 30.994 31.823 0.111 0.000 0.638 705 V HN 0.393 nan 8.190 nan 0.000 0.444 706 D N 0.085 120.568 120.400 0.140 0.000 2.157 706 D HA -0.209 4.431 4.640 0.000 0.000 0.191 706 D C 1.926 178.263 176.300 0.063 0.000 1.004 706 D CA 1.857 55.922 54.000 0.108 0.000 0.854 706 D CB -0.367 40.512 40.800 0.131 0.000 0.936 706 D HN 0.484 nan 8.370 nan 0.000 0.446 707 I N 0.481 121.119 120.570 0.113 0.000 2.315 707 I HA -0.202 3.968 4.170 0.000 0.000 0.248 707 I C 2.436 178.461 176.117 -0.154 0.000 1.117 707 I CA 0.908 62.247 61.300 0.065 0.000 1.404 707 I CB -0.260 37.914 38.000 0.290 0.000 1.071 707 I HN -0.055 nan 8.210 nan 0.000 0.419 708 A N 1.179 123.920 122.820 -0.131 0.000 1.877 708 A HA -0.166 4.154 4.320 0.000 0.000 0.216 708 A C 2.323 179.765 177.584 -0.237 0.000 1.186 708 A CA 1.501 53.344 52.037 -0.324 0.000 0.620 708 A CB -0.872 18.085 19.000 -0.072 0.000 0.822 708 A HN 0.358 nan 8.150 nan 0.000 0.443 709 L N -0.726 120.430 121.223 -0.112 0.000 2.017 709 L HA -0.128 4.212 4.340 0.000 0.000 0.208 709 L C 2.884 179.566 176.870 -0.314 0.000 1.073 709 L CA 1.187 55.966 54.840 -0.103 0.000 0.745 709 L CB -0.822 41.265 42.059 0.047 0.000 0.894 709 L HN 0.492 nan 8.230 nan 0.000 0.432 710 G N -0.465 108.146 108.800 -0.315 0.000 2.469 710 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 710 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 710 G C 1.544 176.207 174.900 -0.395 0.000 1.150 710 G CA 0.764 45.628 45.100 -0.394 0.000 0.763 710 G HN 0.127 nan 8.290 nan 0.000 0.561 711 M N 0.283 119.567 119.600 -0.527 0.000 2.254 711 M HA 0.094 4.574 4.480 0.000 0.000 0.265 711 M C 2.156 178.008 176.300 -0.748 0.000 1.066 711 M CA 0.726 55.503 55.300 -0.871 0.000 1.123 711 M CB -0.998 30.508 32.600 -1.823 0.000 1.388 711 M HN 0.450 nan 8.290 nan 0.000 0.425 712 E N -0.091 119.831 120.200 -0.463 0.000 2.033 712 E HA -0.279 4.071 4.350 0.000 0.000 0.199 712 E C 2.075 178.610 176.600 -0.109 0.000 1.011 712 E CA 1.720 58.032 56.400 -0.147 0.000 0.815 712 E CB -0.315 29.358 29.700 -0.046 0.000 0.755 712 E HN 0.454 nan 8.360 nan 0.000 0.451 713 Y N 1.037 121.157 120.300 -0.299 0.000 2.114 713 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 713 Y C 1.982 177.726 175.900 -0.259 0.000 1.165 713 Y CA 1.941 59.884 58.100 -0.262 0.000 1.148 713 Y CB -0.238 37.949 38.460 -0.456 0.000 0.972 713 Y HN 0.070 nan 8.280 nan 0.000 0.504 714 L N -1.352 119.698 121.223 -0.288 0.000 2.072 714 L HA -0.195 4.145 4.340 0.000 0.000 0.205 714 L C 2.762 179.539 176.870 -0.154 0.000 1.079 714 L CA 1.431 56.068 54.840 -0.339 0.000 0.752 714 L CB -0.813 41.113 42.059 -0.221 0.000 0.906 714 L HN 0.158 nan 8.230 nan 0.000 0.436 715 S N 0.037 115.680 115.700 -0.095 0.000 2.400 715 S HA -0.168 4.302 4.470 0.000 0.000 0.232 715 S C 1.752 176.347 174.600 -0.008 0.000 1.025 715 S CA 1.429 59.648 58.200 0.032 0.000 0.993 715 S CB -0.203 63.102 63.200 0.174 0.000 0.808 715 S HN 0.444 nan 8.310 nan 0.000 0.478 716 N N 1.117 119.766 118.700 -0.085 0.000 2.106 716 N HA -0.016 4.724 4.740 0.000 0.000 0.188 716 N C 1.625 177.070 175.510 -0.108 0.000 1.029 716 N CA 0.827 53.823 53.050 -0.091 0.000 0.848 716 N CB -0.473 37.944 38.487 -0.116 0.000 1.007 716 N HN 0.178 nan 8.380 nan 0.000 0.423 717 R N 1.605 121.986 120.500 -0.198 0.000 2.369 717 R HA 0.108 4.448 4.340 0.000 0.000 0.200 717 R C -0.360 175.954 176.300 0.023 0.000 1.046 717 R CA 0.022 56.052 56.100 -0.117 0.000 1.057 717 R CB -0.833 29.351 30.300 -0.193 0.000 0.888 717 R HN 0.211 nan 8.270 nan 0.000 0.474 718 N N -0.626 118.088 118.700 0.024 0.000 2.735 718 N HA -0.292 4.448 4.740 0.000 0.000 0.248 718 N C -1.012 174.573 175.510 0.125 0.000 1.083 718 N CA 1.041 54.129 53.050 0.063 0.000 0.703 718 N CB -1.405 37.110 38.487 0.047 0.000 1.005 718 N HN 0.224 nan 8.380 nan 0.000 0.550 719 F N 0.843 120.776 119.950 -0.029 0.000 2.420 719 F HA 0.453 4.980 4.527 0.000 0.000 0.342 719 F C -0.061 175.755 175.800 0.027 0.000 1.113 719 F CA -0.928 57.069 58.000 -0.004 0.000 1.059 719 F CB 0.684 39.664 39.000 -0.033 0.000 1.128 719 F HN -0.127 nan 8.300 nan 0.000 0.475 720 L N 7.029 127.835 121.223 -0.696 0.000 2.257 720 L HA 0.180 4.520 4.340 0.000 0.000 0.290 720 L C 1.183 177.677 176.870 -0.625 0.000 1.044 720 L CA 0.040 54.631 54.840 -0.416 0.000 0.810 720 L CB 0.480 42.413 42.059 -0.210 0.000 1.193 720 L HN 0.723 nan 8.230 nan 0.000 0.425 721 H N 4.849 123.797 119.070 -0.203 0.000 2.268 721 H HA -0.019 4.537 4.556 -0.000 0.000 0.304 721 H C 0.536 175.818 175.328 -0.077 0.000 1.064 721 H CA 1.831 57.877 56.048 -0.003 0.000 1.316 721 H CB 0.569 30.443 29.762 0.186 0.000 1.386 721 H HN 0.617 nan 8.280 nan 0.000 0.496 722 R N -0.503 120.072 120.500 0.125 0.000 3.954 722 R HA -0.177 4.163 4.340 0.000 0.000 0.422 722 R C -0.593 175.741 176.300 0.056 0.000 1.091 722 R CA 1.060 57.031 56.100 -0.214 0.000 1.168 722 R CB -1.855 28.138 30.300 -0.511 0.000 1.752 722 R HN 0.345 nan 8.270 nan 0.000 0.547 723 D N 0.047 120.640 120.400 0.322 0.000 3.404 723 D HA 0.157 4.797 4.640 0.000 0.000 0.329 723 D C -1.232 175.078 176.300 0.017 0.000 1.421 723 D CA -0.459 53.626 54.000 0.143 0.000 0.742 723 D CB 0.405 41.242 40.800 0.061 0.000 1.290 723 D HN 0.091 nan 8.370 nan 0.000 0.600 724 L N 1.443 122.603 121.223 -0.104 0.000 2.331 724 L HA 0.825 5.165 4.340 0.000 0.000 0.278 724 L C -0.564 176.252 176.870 -0.091 0.000 1.106 724 L CA 0.199 54.898 54.840 -0.236 0.000 0.824 724 L CB 0.912 42.869 42.059 -0.170 0.000 1.142 724 L HN 0.232 nan 8.230 nan 0.000 0.443 725 A N 3.608 126.345 122.820 -0.138 0.000 2.567 725 A HA 0.644 4.964 4.320 0.000 0.000 0.291 725 A C 0.258 177.808 177.584 -0.056 0.000 1.048 725 A CA -0.143 51.768 52.037 -0.211 0.000 0.661 725 A CB 0.095 18.515 19.000 -0.966 0.000 1.288 725 A HN 1.125 nan 8.150 nan 0.000 0.424 726 A N 0.368 123.228 122.820 0.068 0.000 2.067 726 A HA -0.060 4.260 4.320 0.000 0.000 0.219 726 A C 1.910 179.498 177.584 0.007 0.000 1.158 726 A CA 1.964 54.049 52.037 0.079 0.000 0.661 726 A CB -0.610 18.510 19.000 0.199 0.000 0.801 726 A HN 1.261 nan 8.150 nan 0.000 0.452 727 R N 0.083 120.508 120.500 -0.124 0.000 2.120 727 R HA -0.071 4.269 4.340 0.000 0.000 0.234 727 R C 0.708 176.951 176.300 -0.094 0.000 1.123 727 R CA 1.995 58.023 56.100 -0.121 0.000 0.975 727 R CB -0.731 29.419 30.300 -0.249 0.000 0.866 727 R HN 0.549 nan 8.270 nan 0.000 0.446 728 N N -0.491 118.141 118.700 -0.113 0.000 2.327 728 N HA 0.172 4.912 4.740 0.000 0.000 0.231 728 N C -1.189 174.291 175.510 -0.049 0.000 1.130 728 N CA -0.586 52.415 53.050 -0.082 0.000 0.845 728 N CB 0.736 39.180 38.487 -0.072 0.000 1.073 728 N HN 0.147 nan 8.380 nan 0.000 0.496 729 C N 1.306 120.579 119.300 -0.045 0.000 2.408 729 C HA 0.527 4.987 4.460 0.000 0.000 0.321 729 C C -0.147 174.797 174.990 -0.076 0.000 1.245 729 C CA -1.067 57.924 59.018 -0.044 0.000 1.523 729 C CB 0.508 28.230 27.740 -0.030 0.000 2.178 729 C HN 0.299 nan 8.230 nan 0.000 0.488 730 M N 2.842 122.393 119.600 -0.081 0.000 2.598 730 M HA 0.561 5.041 4.480 0.000 0.000 0.317 730 M C -0.502 175.727 176.300 -0.119 0.000 1.201 730 M CA -0.688 54.554 55.300 -0.096 0.000 0.971 730 M CB 1.048 33.595 32.600 -0.089 0.000 1.657 730 M HN 0.504 nan 8.290 nan 0.000 0.470 731 L N 2.050 123.197 121.223 -0.127 0.000 2.282 731 L HA 0.437 4.777 4.340 0.000 0.000 0.288 731 L C 0.610 177.474 176.870 -0.010 0.000 1.033 731 L CA -0.527 54.243 54.840 -0.117 0.000 0.807 731 L CB 1.079 43.006 42.059 -0.220 0.000 1.209 731 L HN 0.592 nan 8.230 nan 0.000 0.423 732 R N 1.252 121.760 120.500 0.013 0.000 2.726 732 R HA 0.047 4.387 4.340 0.000 0.000 0.272 732 R C 0.263 176.644 176.300 0.134 0.000 1.097 732 R CA -0.793 55.328 56.100 0.035 0.000 1.198 732 R CB 0.579 30.896 30.300 0.029 0.000 1.114 732 R HN 0.545 nan 8.270 nan 0.000 0.550 733 D N 0.977 121.415 120.400 0.063 0.000 2.265 733 D HA -0.151 4.489 4.640 0.000 0.000 0.208 733 D C 0.691 177.133 176.300 0.236 0.000 0.977 733 D CA 1.427 55.475 54.000 0.080 0.000 0.871 733 D CB -0.137 40.653 40.800 -0.017 0.000 0.925 733 D HN 0.526 nan 8.370 nan 0.000 0.485 734 D N -1.130 119.362 120.400 0.153 0.000 2.463 734 D HA 0.014 4.654 4.640 0.000 0.000 0.224 734 D C 0.714 177.071 176.300 0.095 0.000 1.174 734 D CA -0.196 53.876 54.000 0.120 0.000 0.829 734 D CB 0.077 40.919 40.800 0.070 0.000 0.993 734 D HN -0.195 nan 8.370 nan 0.000 0.497 735 M N -0.635 119.026 119.600 0.102 0.000 2.872 735 M HA -0.168 4.312 4.480 0.000 0.000 0.183 735 M C -0.423 175.920 176.300 0.072 0.000 0.631 735 M CA 0.668 55.983 55.300 0.024 0.000 0.672 735 M CB -3.038 29.557 32.600 -0.008 0.000 2.432 735 M HN 0.114 nan 8.290 nan 0.000 0.376 736 T N 0.866 115.458 114.554 0.063 0.000 2.926 736 T HA 0.397 4.747 4.350 0.000 0.000 0.307 736 T C 0.777 175.498 174.700 0.034 0.000 1.059 736 T CA -0.407 61.732 62.100 0.064 0.000 1.122 736 T CB 1.504 70.399 68.868 0.046 0.000 0.972 736 T HN 0.151 nan 8.240 nan 0.000 0.545 737 V N 2.845 122.786 119.914 0.046 0.000 2.539 737 V HA 0.523 4.643 4.120 0.000 0.000 0.292 737 V C 0.583 176.682 176.094 0.010 0.000 1.045 737 V CA -0.882 61.410 62.300 -0.014 0.000 0.945 737 V CB 0.911 32.717 31.823 -0.029 0.000 0.993 737 V HN 1.229 nan 8.190 nan 0.000 0.464 738 C N 3.021 122.316 119.300 -0.008 0.000 2.889 738 C HA 0.883 5.343 4.460 0.000 0.000 0.307 738 C C -0.298 174.700 174.990 0.013 0.000 1.251 738 C CA -0.856 58.169 59.018 0.012 0.000 1.593 738 C CB 0.974 28.727 27.740 0.021 0.000 2.104 738 C HN 0.585 nan 8.230 nan 0.000 0.476 739 V N 2.287 122.232 119.914 0.052 0.000 2.607 739 V HA 0.706 4.826 4.120 0.000 0.000 0.289 739 V C 0.787 176.923 176.094 0.071 0.000 1.053 739 V CA 0.779 63.141 62.300 0.102 0.000 0.996 739 V CB 0.714 32.647 31.823 0.185 0.000 0.995 739 V HN 1.440 nan 8.190 nan 0.000 0.476 740 A N 2.316 125.101 122.820 -0.058 0.000 2.504 740 A HA 0.726 5.046 4.320 0.000 0.000 0.285 740 A C 0.209 177.471 177.584 -0.537 0.000 1.261 740 A CA -0.017 51.770 52.037 -0.417 0.000 0.741 740 A CB 0.866 19.721 19.000 -0.242 0.000 1.327 740 A HN 0.786 nan 8.150 nan 0.000 0.441 741 D N -2.090 117.901 120.400 -0.682 0.000 3.077 741 D HA -0.169 4.471 4.640 0.000 0.000 0.217 741 D C -0.168 175.952 176.300 -0.299 0.000 1.162 741 D CA 1.689 55.465 54.000 -0.373 0.000 0.943 741 D CB -1.676 39.030 40.800 -0.156 0.000 1.122 741 D HN 0.629 nan 8.370 nan 0.000 0.413 742 F N -0.723 119.121 119.950 -0.177 0.000 2.607 742 F HA 0.386 4.913 4.527 -0.000 0.000 0.374 742 F C 1.968 177.671 175.800 -0.162 0.000 1.104 742 F CA 0.004 57.660 58.000 -0.574 0.000 1.296 742 F CB -0.420 38.310 39.000 -0.450 0.000 1.085 742 F HN 0.090 nan 8.300 nan 0.000 0.584 743 G N 2.290 111.108 108.800 0.030 0.000 2.602 743 G HA2 -0.261 3.699 3.960 0.000 0.000 0.310 743 G HA3 -0.261 3.699 3.960 0.000 0.000 0.310 743 G C -0.005 174.898 174.900 0.006 0.000 1.183 743 G CA 0.091 45.213 45.100 0.037 0.000 0.979 743 G HN 1.406 nan 8.290 nan 0.000 0.545 744 L N -0.049 121.219 121.223 0.075 0.000 3.664 744 L HA -0.052 4.288 4.340 0.000 0.000 0.560 744 L C 1.067 177.888 176.870 -0.081 0.000 1.285 744 L CA 2.127 56.994 54.840 0.046 0.000 0.864 744 L CB -2.387 39.661 42.059 -0.018 0.000 1.512 744 L HN 2.422 nan 8.230 nan 0.000 0.853 764 V N 1.405 121.451 119.914 0.219 0.000 2.380 764 V HA -0.233 3.887 4.120 0.000 0.000 0.251 764 V C 2.049 178.246 176.094 0.172 0.000 1.063 764 V CA 2.119 64.511 62.300 0.154 0.000 1.055 764 V CB -0.657 31.217 31.823 0.085 0.000 0.657 764 V HN 0.298 nan 8.190 nan 0.000 0.455 765 K N -1.450 119.094 120.400 0.240 0.000 2.525 765 K HA -0.062 4.258 4.320 0.000 0.000 0.192 765 K C 1.470 178.085 176.600 0.024 0.000 1.029 765 K CA 0.592 56.927 56.287 0.079 0.000 1.029 765 K CB -0.046 32.417 32.500 -0.062 0.000 0.814 765 K HN 0.598 nan 8.250 nan 0.000 0.503 766 W N 0.573 121.973 121.300 0.166 0.000 2.998 766 W HA 0.262 4.922 4.660 0.000 0.000 0.336 766 W C 0.106 176.758 176.519 0.222 0.000 1.112 766 W CA -0.341 57.147 57.345 0.238 0.000 1.682 766 W CB 0.497 30.073 29.460 0.193 0.000 1.065 766 W HN -0.123 nan 8.180 nan 0.000 0.570 767 I N 1.250 121.972 120.570 0.253 0.000 2.428 767 I HA 0.262 4.432 4.170 0.000 0.000 0.289 767 I C 0.782 176.622 176.117 -0.462 0.000 1.019 767 I CA -0.491 60.824 61.300 0.024 0.000 1.351 767 I CB 0.817 38.847 38.000 0.050 0.000 1.412 767 I HN -0.294 nan 8.210 nan 0.000 0.513 768 A N 5.329 127.682 122.820 -0.777 0.000 2.407 768 A HA 0.316 4.636 4.320 0.000 0.000 0.248 768 A C 1.250 178.292 177.584 -0.903 0.000 1.082 768 A CA -0.449 50.644 52.037 -1.573 0.000 0.785 768 A CB 0.121 18.542 19.000 -0.964 0.000 1.020 768 A HN 0.809 nan 8.150 nan 0.000 0.489 769 I N 0.626 120.612 120.570 -0.974 0.000 2.143 769 I HA -0.343 3.827 4.170 0.000 0.000 0.245 769 I C 2.156 178.189 176.117 -0.140 0.000 1.068 769 I CA 2.406 63.510 61.300 -0.326 0.000 1.326 769 I CB -0.905 36.995 38.000 -0.166 0.000 1.028 769 I HN 0.786 nan 8.210 nan 0.000 0.412 770 E N 1.856 121.944 120.200 -0.187 0.000 2.150 770 E HA -0.146 4.204 4.350 0.000 0.000 0.193 770 E C 1.926 178.462 176.600 -0.106 0.000 0.985 770 E CA 1.803 58.143 56.400 -0.100 0.000 0.814 770 E CB -0.674 28.971 29.700 -0.092 0.000 0.752 770 E HN 0.670 nan 8.360 nan 0.000 0.466 771 S N 0.949 116.559 115.700 -0.150 0.000 2.395 771 S HA -0.029 4.441 4.470 0.000 0.000 0.225 771 S C 1.923 176.469 174.600 -0.089 0.000 1.027 771 S CA 0.518 58.672 58.200 -0.077 0.000 0.965 771 S CB -0.195 62.987 63.200 -0.030 0.000 0.812 771 S HN 0.063 nan 8.310 nan 0.000 0.482 772 L N 1.921 123.058 121.223 -0.144 0.000 2.017 772 L HA 0.028 4.368 4.340 0.000 0.000 0.208 772 L C 2.558 179.210 176.870 -0.363 0.000 1.073 772 L CA 1.728 56.448 54.840 -0.201 0.000 0.745 772 L CB -1.306 40.671 42.059 -0.137 0.000 0.894 772 L HN 0.301 nan 8.230 nan 0.000 0.432 773 A N -0.806 121.814 122.820 -0.334 0.000 1.825 773 A HA -0.143 4.177 4.320 0.000 0.000 0.214 773 A C 2.034 179.509 177.584 -0.181 0.000 1.206 773 A CA 2.133 53.968 52.037 -0.337 0.000 0.609 773 A CB -1.340 17.647 19.000 -0.021 0.000 0.851 773 A HN 0.469 nan 8.150 nan 0.000 0.445 774 D N -3.025 117.316 120.400 -0.097 0.000 2.379 774 D HA 0.383 5.023 4.640 0.000 0.000 0.208 774 D C 1.418 177.693 176.300 -0.043 0.000 1.065 774 D CA 1.765 55.730 54.000 -0.058 0.000 0.848 774 D CB -0.232 40.548 40.800 -0.032 0.000 0.949 774 D HN 1.377 nan 8.370 nan 0.000 0.509 775 R N -1.517 118.957 120.500 -0.043 0.000 3.590 775 R HA -0.120 4.220 4.340 0.000 0.000 0.463 775 R C 1.338 177.660 176.300 0.036 0.000 0.657 775 R CA 0.938 57.034 56.100 -0.006 0.000 1.512 775 R CB -2.875 27.419 30.300 -0.011 0.000 2.154 775 R HN 1.003 nan 8.270 nan 0.000 0.409 776 V N 0.203 120.128 119.914 0.019 0.000 2.752 776 V HA 0.348 4.468 4.120 0.000 0.000 0.306 776 V C 0.307 176.452 176.094 0.085 0.000 1.099 776 V CA 1.519 63.839 62.300 0.034 0.000 1.240 776 V CB 0.661 32.480 31.823 -0.006 0.000 0.887 776 V HN 0.712 nan 8.190 nan 0.000 0.499 777 Y N 3.754 124.042 120.300 -0.020 0.000 2.330 777 Y HA 0.525 5.076 4.550 0.000 0.000 0.324 777 Y C 0.107 176.006 175.900 -0.002 0.000 1.093 777 Y CA -0.426 57.668 58.100 -0.011 0.000 1.103 777 Y CB 1.900 40.353 38.460 -0.012 0.000 1.183 777 Y HN 0.811 nan 8.280 nan 0.000 0.433 778 T N -0.669 113.825 114.554 -0.101 0.000 2.888 778 T HA 0.277 4.627 4.350 0.000 0.000 0.288 778 T C 0.960 175.670 174.700 0.017 0.000 1.063 778 T CA -0.138 61.977 62.100 0.024 0.000 1.010 778 T CB 1.314 70.174 68.868 -0.013 0.000 1.214 778 T HN 0.596 nan 8.240 nan 0.000 0.533 779 S N 0.248 116.010 115.700 0.102 0.000 2.440 779 S HA -0.121 4.349 4.470 0.000 0.000 0.238 779 S C 1.643 176.300 174.600 0.096 0.000 1.010 779 S CA 0.427 58.732 58.200 0.175 0.000 0.972 779 S CB -0.601 62.715 63.200 0.194 0.000 0.774 779 S HN 0.638 nan 8.310 nan 0.000 0.501 780 K N 1.761 122.154 120.400 -0.013 0.000 2.147 780 K HA 0.056 4.376 4.320 0.000 0.000 0.205 780 K C 2.376 178.952 176.600 -0.040 0.000 1.049 780 K CA 1.300 57.553 56.287 -0.057 0.000 0.936 780 K CB -0.741 31.729 32.500 -0.051 0.000 0.722 780 K HN 0.579 nan 8.250 nan 0.000 0.446 781 S N 1.695 117.273 115.700 -0.203 0.000 2.383 781 S HA -0.115 4.355 4.470 0.000 0.000 0.227 781 S C 1.429 176.016 174.600 -0.022 0.000 1.026 781 S CA 1.144 59.121 58.200 -0.372 0.000 0.981 781 S CB -0.173 62.203 63.200 -1.375 0.000 0.818 781 S HN 0.244 nan 8.310 nan 0.000 0.472 782 D N 1.487 121.981 120.400 0.157 0.000 2.144 782 D HA -0.039 4.601 4.640 0.000 0.000 0.199 782 D C 2.010 178.593 176.300 0.472 0.000 0.984 782 D CA 0.652 54.928 54.000 0.460 0.000 0.834 782 D CB -0.435 40.704 40.800 0.564 0.000 0.955 782 D HN 0.208 nan 8.370 nan 0.000 0.465 783 V N 0.855 120.868 119.914 0.165 0.000 2.469 783 V HA -0.206 3.914 4.120 0.000 0.000 0.251 783 V C 2.119 178.328 176.094 0.191 0.000 1.064 783 V CA 1.168 63.398 62.300 -0.116 0.000 1.066 783 V CB -0.387 31.197 31.823 -0.398 0.000 0.667 783 V HN 0.390 nan 8.190 nan 0.000 0.461 784 W N 1.129 122.493 121.300 0.106 0.000 2.378 784 W HA -0.158 4.502 4.660 -0.000 0.000 0.313 784 W C 2.538 179.280 176.519 0.372 0.000 1.197 784 W CA 2.054 59.543 57.345 0.240 0.000 1.304 784 W CB -0.587 28.991 29.460 0.198 0.000 1.148 784 W HN 0.289 nan 8.180 nan 0.000 0.494 785 A N 0.499 123.762 122.820 0.738 0.000 1.917 785 A HA -0.288 4.032 4.320 0.000 0.000 0.219 785 A C 1.948 179.895 177.584 0.605 0.000 1.182 785 A CA 1.916 54.370 52.037 0.695 0.000 0.633 785 A CB -1.685 17.661 19.000 0.577 0.000 0.819 785 A HN 0.376 nan 8.150 nan 0.000 0.448 786 F N 1.255 121.440 119.950 0.392 0.000 2.161 786 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 786 F C 2.264 178.210 175.800 0.242 0.000 1.089 786 F CA 1.380 59.576 58.000 0.326 0.000 1.282 786 F CB -0.799 38.449 39.000 0.414 0.000 1.010 786 F HN 0.185 nan 8.300 nan 0.000 0.485 787 G N 0.039 108.842 108.800 0.006 0.000 2.421 787 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 787 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 787 G C 1.760 176.800 174.900 0.233 0.000 1.171 787 G CA 1.282 46.245 45.100 -0.228 0.000 0.775 787 G HN 0.342 nan 8.290 nan 0.000 0.543 788 V N 0.990 121.170 119.914 0.444 0.000 2.332 788 V HA -0.203 3.917 4.120 0.000 0.000 0.248 788 V C 3.115 179.386 176.094 0.294 0.000 1.055 788 V CA 2.355 64.786 62.300 0.218 0.000 1.038 788 V CB -1.059 30.730 31.823 -0.056 0.000 0.651 788 V HN 0.380 nan 8.190 nan 0.000 0.450 789 T N -0.317 114.429 114.554 0.321 0.000 2.777 789 T HA -0.169 4.181 4.350 0.000 0.000 0.266 789 T C 1.909 176.705 174.700 0.160 0.000 1.040 789 T CA 1.715 64.005 62.100 0.318 0.000 1.141 789 T CB -0.282 68.767 68.868 0.302 0.000 0.868 789 T HN 0.314 nan 8.240 nan 0.000 0.444 790 M N -0.640 118.921 119.600 -0.064 0.000 2.108 790 M HA -0.122 4.358 4.480 0.000 0.000 0.261 790 M C 2.185 178.558 176.300 0.120 0.000 1.066 790 M CA 1.752 56.995 55.300 -0.096 0.000 1.107 790 M CB -0.377 32.038 32.600 -0.307 0.000 1.356 790 M HN 0.412 nan 8.290 nan 0.000 0.406 791 W N 1.578 122.894 121.300 0.026 0.000 2.355 791 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 791 W C 2.051 178.605 176.519 0.059 0.000 1.206 791 W CA 1.811 59.199 57.345 0.071 0.000 1.284 791 W CB -0.197 29.320 29.460 0.095 0.000 1.145 791 W HN 0.197 nan 8.180 nan 0.000 0.502 792 E N 0.062 120.504 120.200 0.403 0.000 2.086 792 E HA -0.312 4.038 4.350 0.000 0.000 0.200 792 E C 1.988 178.643 176.600 0.092 0.000 1.012 792 E CA 2.272 58.833 56.400 0.269 0.000 0.812 792 E CB -0.587 29.352 29.700 0.397 0.000 0.743 792 E HN 0.406 nan 8.360 nan 0.000 0.453 793 I N 0.765 121.400 120.570 0.109 0.000 2.202 793 I HA -0.242 3.928 4.170 0.000 0.000 0.242 793 I C 2.537 178.653 176.117 -0.001 0.000 1.091 793 I CA 0.980 62.336 61.300 0.093 0.000 1.368 793 I CB -0.301 37.793 38.000 0.156 0.000 1.058 793 I HN 0.068 nan 8.210 nan 0.000 0.410 794 A N 0.574 123.358 122.820 -0.060 0.000 1.948 794 A HA -0.258 4.062 4.320 0.000 0.000 0.220 794 A C 2.365 179.804 177.584 -0.241 0.000 1.177 794 A CA 2.573 54.531 52.037 -0.132 0.000 0.636 794 A CB -1.269 17.651 19.000 -0.133 0.000 0.815 794 A HN 0.541 nan 8.150 nan 0.000 0.449 795 T N -4.321 109.993 114.554 -0.401 0.000 3.100 795 T HA 0.189 4.539 4.350 0.000 0.000 0.253 795 T C 0.666 175.228 174.700 -0.230 0.000 1.118 795 T CA 0.437 62.274 62.100 -0.439 0.000 1.058 795 T CB -0.298 68.076 68.868 -0.823 0.000 0.953 795 T HN 0.549 nan 8.240 nan 0.000 0.515 796 R N 0.482 120.899 120.500 -0.138 0.000 3.423 796 R HA -0.115 4.225 4.340 0.000 0.000 0.271 796 R C 0.935 177.188 176.300 -0.077 0.000 1.093 796 R CA 0.332 56.386 56.100 -0.077 0.000 0.730 796 R CB -2.330 27.918 30.300 -0.087 0.000 1.190 796 R HN 0.901 nan 8.270 nan 0.000 0.437 797 G N -0.842 107.942 108.800 -0.027 0.000 2.135 797 G HA2 -0.274 3.686 3.960 0.000 0.000 0.183 797 G HA3 -0.274 3.686 3.960 0.000 0.000 0.183 797 G C 0.181 175.161 174.900 0.134 0.000 1.004 797 G CA -0.053 45.069 45.100 0.036 0.000 0.677 797 G HN 0.224 nan 8.290 nan 0.000 0.512 798 M N 1.686 121.324 119.600 0.062 0.000 2.238 798 M HA 0.254 4.734 4.480 0.000 0.000 0.347 798 M C 0.911 177.419 176.300 0.347 0.000 1.173 798 M CA 0.379 55.759 55.300 0.133 0.000 1.147 798 M CB 0.441 33.033 32.600 -0.014 0.000 1.547 798 M HN 0.161 nan 8.290 nan 0.000 0.455 799 T N 4.095 118.828 114.554 0.299 0.000 2.916 799 T HA 0.181 4.531 4.350 0.000 0.000 0.303 799 T C -2.292 172.535 174.700 0.212 0.000 1.025 799 T CA -0.877 61.380 62.100 0.261 0.000 1.142 799 T CB -0.055 68.924 68.868 0.185 0.000 0.947 799 T HN 0.378 nan 8.240 nan 0.000 0.544 800 P HA 0.143 nan 4.420 nan 0.000 0.269 800 P C -0.670 176.376 177.300 -0.423 0.000 1.209 800 P CA -0.264 62.433 63.100 -0.671 0.000 0.776 800 P CB -0.094 31.002 31.700 -1.006 0.000 0.876 801 Y N -0.508 119.481 120.300 -0.518 0.000 2.994 801 Y HA -0.161 4.389 4.550 0.000 0.000 0.168 801 Y C -1.708 174.059 175.900 -0.223 0.000 1.648 801 Y CA -0.690 57.187 58.100 -0.372 0.000 0.924 801 Y CB -2.323 35.874 38.460 -0.439 0.000 1.415 801 Y HN 0.375 nan 8.280 nan 0.000 0.391 802 P HA 0.217 nan 4.420 nan 0.000 0.268 802 P C 1.234 178.510 177.300 -0.041 0.000 1.205 802 P CA 1.559 64.666 63.100 0.013 0.000 0.771 802 P CB 1.496 33.238 31.700 0.069 0.000 0.858 803 G N 1.621 110.389 108.800 -0.053 0.000 2.336 803 G HA2 -0.224 3.736 3.960 0.000 0.000 0.233 803 G HA3 -0.224 3.736 3.960 0.000 0.000 0.233 803 G C -0.106 174.696 174.900 -0.163 0.000 1.053 803 G CA 0.074 45.121 45.100 -0.088 0.000 0.625 803 G HN 0.560 nan 8.290 nan 0.000 0.511 804 V N 2.913 122.680 119.914 -0.245 0.000 2.348 804 V HA 0.443 4.563 4.120 0.000 0.000 0.270 804 V C 0.717 176.641 176.094 -0.283 0.000 1.037 804 V CA -0.383 61.685 62.300 -0.386 0.000 0.872 804 V CB 1.288 32.667 31.823 -0.739 0.000 1.002 804 V HN 0.487 nan 8.190 nan 0.000 0.464 805 Q N 3.150 122.783 119.800 -0.278 0.000 2.394 805 Q HA 0.162 4.502 4.340 0.000 0.000 0.248 805 Q C 1.066 176.892 176.000 -0.290 0.000 0.992 805 Q CA -0.359 55.306 55.803 -0.230 0.000 0.888 805 Q CB 0.675 29.292 28.738 -0.203 0.000 1.257 805 Q HN 0.611 nan 8.270 nan 0.000 0.462 806 N N 1.237 119.865 118.700 -0.119 0.000 2.061 806 N HA -0.235 4.505 4.740 0.000 0.000 0.193 806 N C 1.602 177.074 175.510 -0.064 0.000 1.030 806 N CA 2.067 55.080 53.050 -0.060 0.000 0.856 806 N CB -0.354 38.161 38.487 0.047 0.000 1.023 806 N HN 0.646 nan 8.380 nan 0.000 0.424 807 H N -0.221 118.841 119.070 -0.013 0.000 2.518 807 H HA 0.069 4.625 4.556 -0.000 0.000 0.289 807 H C 1.172 176.504 175.328 0.007 0.000 1.051 807 H CA 1.173 57.222 56.048 0.001 0.000 1.280 807 H CB -0.303 29.462 29.762 0.004 0.000 1.380 807 H HN 0.351 nan 8.280 nan 0.000 0.566 808 E N -0.008 119.930 120.200 -0.436 0.000 2.474 808 E HA 0.015 4.365 4.350 0.000 0.000 0.194 808 E C 1.459 177.987 176.600 -0.119 0.000 1.041 808 E CA -0.068 56.175 56.400 -0.262 0.000 0.874 808 E CB 0.153 29.625 29.700 -0.380 0.000 0.914 808 E HN 0.414 nan 8.360 nan 0.000 0.498 809 M N -0.096 119.425 119.600 -0.132 0.000 2.108 809 M HA -0.195 4.285 4.480 0.000 0.000 0.261 809 M C 2.087 178.387 176.300 0.000 0.000 1.066 809 M CA 1.602 56.819 55.300 -0.138 0.000 1.107 809 M CB -0.763 31.729 32.600 -0.180 0.000 1.356 809 M HN 0.258 nan 8.290 nan 0.000 0.406 810 Y N 0.744 121.006 120.300 -0.063 0.000 2.181 810 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 810 Y C 1.823 177.729 175.900 0.010 0.000 1.146 810 Y CA 1.896 59.970 58.100 -0.044 0.000 1.164 810 Y CB -0.076 38.362 38.460 -0.037 0.000 0.982 810 Y HN 0.234 nan 8.280 nan 0.000 0.515 811 D N -1.179 119.187 120.400 -0.057 0.000 2.224 811 D HA -0.165 4.475 4.640 0.000 0.000 0.205 811 D C 1.613 177.991 176.300 0.131 0.000 0.965 811 D CA 0.987 54.968 54.000 -0.031 0.000 0.852 811 D CB -0.289 40.570 40.800 0.097 0.000 0.947 811 D HN 0.483 nan 8.370 nan 0.000 0.494 812 Y N 0.731 121.001 120.300 -0.049 0.000 2.200 812 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 812 Y C 1.685 177.601 175.900 0.027 0.000 1.137 812 Y CA 1.322 59.405 58.100 -0.029 0.000 1.163 812 Y CB -0.145 38.211 38.460 -0.173 0.000 0.988 812 Y HN -0.046 nan 8.280 nan 0.000 0.518 813 L N -1.035 120.159 121.223 -0.048 0.000 2.109 813 L HA -0.152 4.188 4.340 0.000 0.000 0.207 813 L C 2.326 179.109 176.870 -0.146 0.000 1.086 813 L CA 0.704 55.484 54.840 -0.099 0.000 0.760 813 L CB -0.633 41.412 42.059 -0.023 0.000 0.910 813 L HN 0.238 nan 8.230 nan 0.000 0.437 814 L N -0.310 120.762 121.223 -0.251 0.000 2.081 814 L HA -0.245 4.095 4.340 0.000 0.000 0.212 814 L C 1.792 178.460 176.870 -0.338 0.000 1.080 814 L CA 1.825 56.444 54.840 -0.369 0.000 0.754 814 L CB -0.489 41.219 42.059 -0.586 0.000 0.893 814 L HN 0.287 nan 8.230 nan 0.000 0.433 815 H N -0.634 118.322 119.070 -0.190 0.000 2.592 815 H HA 0.350 4.906 4.556 -0.000 0.000 0.291 815 H C 1.433 176.567 175.328 -0.324 0.000 1.052 815 H CA 0.452 56.385 56.048 -0.191 0.000 1.175 815 H CB -0.418 29.280 29.762 -0.107 0.000 1.378 815 H HN 0.357 nan 8.280 nan 0.000 0.576 816 G N 0.487 109.170 108.800 -0.194 0.000 2.153 816 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 816 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 816 G C -0.147 174.588 174.900 -0.275 0.000 0.994 816 G CA -0.179 44.802 45.100 -0.199 0.000 0.698 816 G HN 0.483 nan 8.290 nan 0.000 0.521 817 H N 0.246 119.156 119.070 -0.266 0.000 2.582 817 H HA 0.556 5.112 4.556 -0.000 0.000 0.345 817 H C 0.896 176.061 175.328 -0.271 0.000 1.104 817 H CA 0.107 55.917 56.048 -0.396 0.000 1.390 817 H CB 0.990 30.128 29.762 -1.040 0.000 1.461 817 H HN 0.194 nan 8.280 nan 0.000 0.551 818 R N 1.322 121.867 120.500 0.075 0.000 2.950 818 R HA 0.389 4.729 4.340 0.000 0.000 0.253 818 R C -0.100 176.233 176.300 0.055 0.000 1.168 818 R CA -1.217 54.903 56.100 0.032 0.000 1.014 818 R CB 1.181 31.514 30.300 0.055 0.000 1.228 818 R HN 0.454 nan 8.270 nan 0.000 0.487 819 L N 2.005 122.962 121.223 -0.444 0.000 2.490 819 L HA 0.084 4.424 4.340 0.000 0.000 0.274 819 L C 0.715 177.603 176.870 0.029 0.000 1.201 819 L CA 0.566 55.024 54.840 -0.638 0.000 0.869 819 L CB 0.119 41.287 42.059 -1.485 0.000 1.123 819 L HN 0.204 nan 8.230 nan 0.000 0.484 820 K N 2.345 122.818 120.400 0.121 0.000 2.126 820 K HA 0.177 4.497 4.320 0.000 0.000 0.257 820 K C -0.239 176.510 176.600 0.248 0.000 1.007 820 K CA -0.607 55.810 56.287 0.217 0.000 0.928 820 K CB 0.637 33.226 32.500 0.147 0.000 1.013 820 K HN 0.468 nan 8.250 nan 0.000 0.473 821 Q N 2.432 122.080 119.800 -0.254 0.000 2.289 821 Q HA 0.083 4.423 4.340 0.000 0.000 0.273 821 Q C -2.173 173.742 176.000 -0.143 0.000 1.029 821 Q CA -1.472 53.994 55.803 -0.563 0.000 0.896 821 Q CB 0.430 28.508 28.738 -1.099 0.000 1.182 821 Q HN 0.210 nan 8.270 nan 0.000 0.385 822 P HA -0.078 nan 4.420 nan 0.000 0.270 822 P C -0.026 177.210 177.300 -0.107 0.000 1.227 822 P CA -0.110 62.911 63.100 -0.132 0.000 0.788 822 P CB 0.686 32.254 31.700 -0.220 0.000 0.926 823 E N 0.871 121.016 120.200 -0.093 0.000 2.005 823 E HA -0.218 4.132 4.350 0.000 0.000 0.198 823 E C 0.523 177.089 176.600 -0.056 0.000 1.010 823 E CA 1.885 58.246 56.400 -0.065 0.000 0.825 823 E CB -0.526 29.142 29.700 -0.052 0.000 0.769 823 E HN 0.315 nan 8.360 nan 0.000 0.456 824 D N -0.645 119.727 120.400 -0.047 0.000 2.738 824 D HA 0.158 4.798 4.640 0.000 0.000 0.246 824 D C -1.156 175.129 176.300 -0.026 0.000 1.270 824 D CA -0.192 53.789 54.000 -0.031 0.000 0.833 824 D CB -0.342 40.447 40.800 -0.018 0.000 1.040 824 D HN 0.102 nan 8.370 nan 0.000 0.487 825 C N 0.925 120.205 119.300 -0.034 0.000 2.514 825 C HA 0.313 4.773 4.460 0.000 0.000 0.392 825 C C 0.716 175.711 174.990 0.007 0.000 1.294 825 C CA -0.896 58.116 59.018 -0.010 0.000 1.957 825 C CB -0.389 27.352 27.740 0.002 0.000 2.541 825 C HN 0.292 nan 8.230 nan 0.000 0.569 826 L N 4.798 126.033 121.223 0.021 0.000 2.540 826 L HA 0.019 4.359 4.340 0.000 0.000 0.276 826 L C 1.235 178.142 176.870 0.062 0.000 1.212 826 L CA 0.087 54.944 54.840 0.029 0.000 0.893 826 L CB 0.211 42.284 42.059 0.025 0.000 1.138 826 L HN 0.679 nan 8.230 nan 0.000 0.491 827 D N 1.564 121.998 120.400 0.056 0.000 2.149 827 D HA -0.219 4.421 4.640 0.000 0.000 0.194 827 D C 1.775 178.132 176.300 0.093 0.000 1.001 827 D CA 1.562 55.617 54.000 0.091 0.000 0.849 827 D CB 0.125 40.956 40.800 0.052 0.000 0.939 827 D HN 0.588 nan 8.370 nan 0.000 0.449 828 E N 0.055 120.286 120.200 0.050 0.000 2.049 828 E HA -0.151 4.199 4.350 0.000 0.000 0.198 828 E C 1.952 178.570 176.600 0.030 0.000 1.007 828 E CA 0.420 56.837 56.400 0.028 0.000 0.809 828 E CB -0.490 29.221 29.700 0.018 0.000 0.749 828 E HN 0.231 nan 8.360 nan 0.000 0.450 829 L N -0.373 120.881 121.223 0.052 0.000 2.083 829 L HA -0.154 4.186 4.340 0.000 0.000 0.209 829 L C 2.168 179.084 176.870 0.077 0.000 1.083 829 L CA 1.640 56.511 54.840 0.051 0.000 0.752 829 L CB -0.544 41.550 42.059 0.058 0.000 0.899 829 L HN 0.188 nan 8.230 nan 0.000 0.433 830 Y N 0.590 120.891 120.300 0.000 0.000 2.200 830 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 830 Y C 2.374 178.272 175.900 -0.004 0.000 1.137 830 Y CA 1.927 60.042 58.100 0.024 0.000 1.163 830 Y CB -0.183 38.305 38.460 0.047 0.000 0.988 830 Y HN 0.371 nan 8.280 nan 0.000 0.518 831 E N 0.091 120.230 120.200 -0.103 0.000 2.085 831 E HA -0.238 4.112 4.350 0.000 0.000 0.194 831 E C 2.205 178.682 176.600 -0.205 0.000 0.994 831 E CA 1.881 58.177 56.400 -0.174 0.000 0.801 831 E CB -0.295 29.358 29.700 -0.078 0.000 0.743 831 E HN 0.525 nan 8.360 nan 0.000 0.453 832 I N 1.199 121.673 120.570 -0.161 0.000 2.179 832 I HA -0.299 3.871 4.170 0.000 0.000 0.242 832 I C 2.685 178.610 176.117 -0.319 0.000 1.088 832 I CA 1.185 62.385 61.300 -0.167 0.000 1.357 832 I CB -0.384 37.569 38.000 -0.078 0.000 1.051 832 I HN 0.230 nan 8.210 nan 0.000 0.409 833 M N -0.947 118.410 119.600 -0.405 0.000 2.229 833 M HA -0.209 4.271 4.480 0.000 0.000 0.264 833 M C 2.459 177.926 176.300 -1.388 0.000 1.063 833 M CA 1.885 56.745 55.300 -0.733 0.000 1.114 833 M CB -1.085 31.243 32.600 -0.453 0.000 1.387 833 M HN 0.115 nan 8.290 nan 0.000 0.420 834 Y N 2.572 122.187 120.300 -1.141 0.000 2.242 834 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 834 Y C 2.838 178.318 175.900 -0.701 0.000 1.137 834 Y CA 1.997 59.518 58.100 -0.964 0.000 1.181 834 Y CB -0.167 37.876 38.460 -0.696 0.000 0.989 834 Y HN 0.516 nan 8.280 nan 0.000 0.527 835 S N -1.655 113.798 115.700 -0.412 0.000 2.419 835 S HA -0.239 4.231 4.470 0.000 0.000 0.233 835 S C 1.947 176.283 174.600 -0.440 0.000 1.016 835 S CA 1.264 59.281 58.200 -0.305 0.000 0.974 835 S CB -1.468 61.613 63.200 -0.199 0.000 0.786 835 S HN 0.537 nan 8.310 nan 0.000 0.492 836 C N 0.484 119.353 119.300 -0.718 0.000 2.437 836 C HA 0.095 4.555 4.460 0.000 0.000 0.283 836 C C 1.214 175.757 174.990 -0.745 0.000 1.424 836 C CA -0.257 58.325 59.018 -0.727 0.000 1.782 836 C CB -1.482 25.728 27.740 -0.883 0.000 1.833 836 C HN 0.780 nan 8.230 nan 0.000 0.532 837 W N 0.815 121.692 121.300 -0.704 0.000 2.693 837 W HA 0.378 5.038 4.660 -0.000 0.000 0.415 837 W C 0.410 176.585 176.519 -0.573 0.000 0.932 837 W CA -1.021 55.665 57.345 -1.098 0.000 2.200 837 W CB -0.984 27.504 29.460 -1.620 0.000 1.188 837 W HN 0.266 nan 8.180 nan 0.000 0.665 838 R N 0.371 120.764 120.500 -0.178 0.000 2.643 838 R HA 0.136 4.476 4.340 0.000 0.000 0.270 838 R C 1.491 177.845 176.300 0.091 0.000 1.061 838 R CA 0.555 56.619 56.100 -0.061 0.000 1.107 838 R CB 1.008 31.277 30.300 -0.052 0.000 0.999 838 R HN -0.136 nan 8.270 nan 0.000 0.460 839 T N 0.322 114.926 114.554 0.083 0.000 2.746 839 T HA -0.158 4.192 4.350 0.000 0.000 0.267 839 T C 0.469 175.225 174.700 0.093 0.000 1.039 839 T CA 1.197 63.368 62.100 0.118 0.000 1.142 839 T CB -0.146 68.753 68.868 0.052 0.000 0.866 839 T HN 0.548 nan 8.240 nan 0.000 0.444 840 D N 2.039 122.470 120.400 0.051 0.000 2.317 840 D HA 0.135 4.775 4.640 0.000 0.000 0.252 840 D C -1.363 174.958 176.300 0.035 0.000 1.174 840 D CA -2.488 51.531 54.000 0.032 0.000 0.866 840 D CB 1.338 42.146 40.800 0.013 0.000 1.127 840 D HN -0.002 nan 8.370 nan 0.000 0.467 841 P HA -0.190 nan 4.420 nan 0.000 0.216 841 P C 1.633 178.931 177.300 -0.003 0.000 1.150 841 P CA 1.075 64.186 63.100 0.018 0.000 0.843 841 P CB 0.233 31.927 31.700 -0.011 0.000 0.787 842 L N -0.244 120.976 121.223 -0.006 0.000 2.131 842 L HA -0.142 4.198 4.340 0.000 0.000 0.210 842 L C 2.234 179.093 176.870 -0.019 0.000 1.092 842 L CA 1.498 56.330 54.840 -0.013 0.000 0.759 842 L CB -1.046 41.008 42.059 -0.009 0.000 0.903 842 L HN -0.064 nan 8.230 nan 0.000 0.435 843 D N 0.042 120.434 120.400 -0.015 0.000 2.183 843 D HA -0.054 4.586 4.640 0.000 0.000 0.203 843 D C 0.994 177.269 176.300 -0.041 0.000 0.969 843 D CA 0.551 54.538 54.000 -0.022 0.000 0.842 843 D CB -0.018 40.774 40.800 -0.012 0.000 0.957 843 D HN 0.256 nan 8.370 nan 0.000 0.484 844 R N 1.841 122.313 120.500 -0.048 0.000 2.585 844 R HA 0.074 4.414 4.340 0.000 0.000 0.275 844 R C -2.024 174.215 176.300 -0.102 0.000 1.018 844 R CA -0.818 55.229 56.100 -0.087 0.000 1.072 844 R CB 0.143 30.398 30.300 -0.076 0.000 0.953 844 R HN 0.107 nan 8.270 nan 0.000 0.419 845 P HA -0.016 nan 4.420 nan 0.000 0.273 845 P C -0.404 176.797 177.300 -0.166 0.000 1.250 845 P CA -0.253 62.776 63.100 -0.118 0.000 0.793 845 P CB 0.474 32.108 31.700 -0.110 0.000 1.011 846 T N -2.859 111.617 114.554 -0.130 0.000 2.902 846 T HA 0.295 4.645 4.350 0.000 0.000 0.280 846 T C 1.109 175.711 174.700 -0.163 0.000 0.992 846 T CA -0.358 61.653 62.100 -0.150 0.000 1.015 846 T CB 0.044 68.887 68.868 -0.042 0.000 1.044 846 T HN 0.077 nan 8.240 nan 0.000 0.520 847 F N 1.104 121.019 119.950 -0.059 0.000 2.161 847 F HA -0.090 4.437 4.527 0.000 0.000 0.300 847 F C 3.059 178.806 175.800 -0.089 0.000 1.089 847 F CA 1.875 59.804 58.000 -0.118 0.000 1.282 847 F CB -0.818 38.090 39.000 -0.153 0.000 1.010 847 F HN 0.747 nan 8.300 nan 0.000 0.485 848 S N -0.926 114.851 115.700 0.128 0.000 2.406 848 S HA -0.099 4.371 4.470 0.000 0.000 0.228 848 S C 2.065 176.691 174.600 0.043 0.000 1.020 848 S CA 1.044 59.287 58.200 0.072 0.000 0.965 848 S CB -1.014 62.221 63.200 0.058 0.000 0.798 848 S HN 0.153 nan 8.310 nan 0.000 0.488 849 V N 1.828 121.755 119.914 0.021 0.000 2.427 849 V HA -0.052 4.068 4.120 0.000 0.000 0.248 849 V C 2.463 178.565 176.094 0.013 0.000 1.051 849 V CA 1.495 63.798 62.300 0.005 0.000 1.048 849 V CB -0.683 31.128 31.823 -0.020 0.000 0.666 849 V HN 0.454 nan 8.190 nan 0.000 0.456 850 L N -0.594 120.639 121.223 0.017 0.000 2.044 850 L HA -0.109 4.231 4.340 0.000 0.000 0.205 850 L C 2.801 179.722 176.870 0.086 0.000 1.075 850 L CA 1.458 56.331 54.840 0.054 0.000 0.747 850 L CB -0.652 41.453 42.059 0.076 0.000 0.903 850 L HN 0.218 nan 8.230 nan 0.000 0.435 851 R N 0.516 121.062 120.500 0.077 0.000 2.103 851 R HA -0.225 4.115 4.340 0.000 0.000 0.242 851 R C 2.220 178.560 176.300 0.066 0.000 1.142 851 R CA 1.777 57.922 56.100 0.075 0.000 0.960 851 R CB -0.600 29.732 30.300 0.054 0.000 0.858 851 R HN 0.240 nan 8.270 nan 0.000 0.439 852 L N 1.559 122.812 121.223 0.051 0.000 2.156 852 L HA -0.100 4.240 4.340 0.000 0.000 0.208 852 L C 2.163 179.056 176.870 0.038 0.000 1.095 852 L CA 1.632 56.496 54.840 0.040 0.000 0.770 852 L CB -0.465 41.612 42.059 0.031 0.000 0.914 852 L HN 0.187 nan 8.230 nan 0.000 0.439 853 Q N -0.796 119.028 119.800 0.040 0.000 2.084 853 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 853 Q C 2.241 178.267 176.000 0.043 0.000 0.978 853 Q CA 1.831 57.653 55.803 0.033 0.000 0.844 853 Q CB -0.237 28.516 28.738 0.024 0.000 0.898 853 Q HN 0.509 nan 8.270 nan 0.000 0.426 854 L N 0.519 121.783 121.223 0.067 0.000 2.056 854 L HA -0.185 4.155 4.340 0.000 0.000 0.207 854 L C 2.192 179.097 176.870 0.058 0.000 1.078 854 L CA 1.186 56.071 54.840 0.076 0.000 0.749 854 L CB -0.353 41.782 42.059 0.127 0.000 0.901 854 L HN 0.225 nan 8.230 nan 0.000 0.433 855 E N 0.466 120.699 120.200 0.054 0.000 2.077 855 E HA -0.242 4.108 4.350 0.000 0.000 0.193 855 E C 2.541 179.158 176.600 0.029 0.000 0.989 855 E CA 1.616 58.041 56.400 0.041 0.000 0.800 855 E CB -0.143 29.581 29.700 0.041 0.000 0.746 855 E HN 0.510 nan 8.360 nan 0.000 0.452 856 K N 0.960 121.376 120.400 0.027 0.000 2.148 856 K HA -0.067 4.253 4.320 0.000 0.000 0.204 856 K C 1.892 178.502 176.600 0.017 0.000 1.050 856 K CA 1.109 57.407 56.287 0.019 0.000 0.942 856 K CB -0.788 31.722 32.500 0.017 0.000 0.724 856 K HN 0.025 nan 8.250 nan 0.000 0.446 857 L N -0.100 121.135 121.223 0.021 0.000 2.072 857 L HA 0.081 4.421 4.340 0.000 0.000 0.205 857 L C 2.387 179.265 176.870 0.014 0.000 1.079 857 L CA 1.298 56.149 54.840 0.017 0.000 0.752 857 L CB -0.269 41.803 42.059 0.022 0.000 0.906 857 L HN 0.360 nan 8.230 nan 0.000 0.436 858 L N -0.314 120.918 121.223 0.016 0.000 2.042 858 L HA -0.217 4.123 4.340 0.000 0.000 0.210 858 L C 2.396 179.269 176.870 0.005 0.000 1.076 858 L CA 1.773 56.618 54.840 0.009 0.000 0.749 858 L CB -0.665 41.401 42.059 0.011 0.000 0.893 858 L HN 0.374 nan 8.230 nan 0.000 0.432 859 E N -0.748 119.457 120.200 0.008 0.000 2.085 859 E HA -0.247 4.103 4.350 0.000 0.000 0.194 859 E C 2.204 178.807 176.600 0.004 0.000 0.994 859 E CA 1.615 58.019 56.400 0.006 0.000 0.801 859 E CB -0.227 29.477 29.700 0.008 0.000 0.743 859 E HN 0.730 nan 8.360 nan 0.000 0.453 860 S N 0.638 116.341 115.700 0.005 0.000 2.419 860 S HA -0.099 4.371 4.470 0.000 0.000 0.233 860 S C 1.118 175.719 174.600 0.002 0.000 1.016 860 S CA 0.296 58.498 58.200 0.004 0.000 0.974 860 S CB -0.465 62.738 63.200 0.005 0.000 0.786 860 S HN 0.056 nan 8.310 nan 0.000 0.492 861 L N 2.154 123.377 121.223 0.001 0.000 2.417 861 L HA 0.386 4.726 4.340 0.000 0.000 0.268 861 L C -2.144 174.724 176.870 -0.003 0.000 1.158 861 L CA -2.293 52.546 54.840 -0.002 0.000 0.819 861 L CB -0.218 41.838 42.059 -0.004 0.000 1.112 861 L HN 0.055 nan 8.230 nan 0.000 0.458 862 P HA 0.032 nan 4.420 nan 0.000 0.271 862 P C -0.773 176.523 177.300 -0.005 0.000 1.238 862 P CA -0.283 62.815 63.100 -0.004 0.000 0.794 862 P CB 0.496 32.194 31.700 -0.004 0.000 0.959 863 D N 0.000 120.397 120.400 -0.005 0.000 6.856 863 D HA 0.000 4.640 4.640 0.000 0.000 0.175 863 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 863 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 863 D HN 0.000 nan 8.370 nan 0.000 0.683