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 2vwu_1_A DATA FIRST_RESID 609 DATA SEQUENCE EIDVSYVKIE EVIGAGEFGE VCRGRLKAPG KKESCVAIKT LXXXXTERQR DATA SEQUENCE REFLSEASIM GQFEHPNIIR LEGVVTNSMP VMILTEFMEN GALDSFLRLN DATA SEQUENCE DGQFTVIQLV GMLRGIASGM RYLAEMSYVH RDLAARNILV NSNLVCKVSD DATA SEQUENCE FXXXXXXXXX XXXXXXXXXX XXXIPIRWTA PEAIAFRKFT SASDAWSYGI DATA SEQUENCE VMWEVMSFGE RPYWDMSNQD VINAIEQDYR LPPPPDCPTS LHQLMLDCWQ DATA SEQUENCE KDRNARPRFP QVVSALDKMI RNPASLKIV 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 609 E HA 0.000 nan 4.350 nan 0.000 0.291 609 E C 0.000 176.601 176.600 0.001 0.000 1.382 609 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 609 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 610 I N 2.486 123.050 120.570 -0.011 0.000 2.406 610 I HA 0.299 4.476 4.170 0.011 0.000 0.290 610 I C -0.776 175.266 176.117 -0.125 0.000 0.999 610 I CA -1.029 60.265 61.300 -0.011 0.000 1.124 610 I CB 1.651 39.672 38.000 0.035 0.000 1.289 610 I HN 0.211 nan 8.210 nan 0.000 0.441 611 D N 5.084 125.288 120.400 -0.327 0.000 2.425 611 D HA 0.023 4.670 4.640 0.011 0.000 0.247 611 D C 1.016 177.045 176.300 -0.452 0.000 1.147 611 D CA 0.131 53.793 54.000 -0.564 0.000 0.879 611 D CB 1.806 41.869 40.800 -1.227 0.000 1.179 611 D HN 0.252 nan 8.370 nan 0.000 0.456 612 V N 3.492 123.255 119.914 -0.251 0.000 2.515 612 V HA -0.245 3.882 4.120 0.011 0.000 0.250 612 V C 2.476 178.514 176.094 -0.094 0.000 1.058 612 V CA 1.895 64.120 62.300 -0.125 0.000 1.064 612 V CB -0.815 30.961 31.823 -0.078 0.000 0.675 612 V HN 0.693 nan 8.190 nan 0.000 0.461 613 S N -0.377 115.237 115.700 -0.144 0.000 2.442 613 S HA -0.206 4.271 4.470 0.011 0.000 0.236 613 S C 1.788 176.477 174.600 0.149 0.000 1.007 613 S CA 1.306 59.494 58.200 -0.020 0.000 0.965 613 S CB -0.636 62.556 63.200 -0.014 0.000 0.773 613 S HN 0.589 nan 8.310 nan 0.000 0.504 614 Y N 1.629 121.927 120.300 -0.002 0.000 2.546 614 Y HA 0.400 4.956 4.550 0.010 0.000 0.287 614 Y C 0.754 176.652 175.900 -0.004 0.000 1.158 614 Y CA -1.335 56.763 58.100 -0.003 0.000 1.307 614 Y CB -0.808 37.650 38.460 -0.003 0.000 1.036 614 Y HN 0.129 nan 8.280 nan 0.000 0.532 615 V N 0.408 120.401 119.914 0.132 0.000 2.398 615 V HA 0.330 4.456 4.120 0.011 0.000 0.286 615 V C -0.151 175.969 176.094 0.044 0.000 1.026 615 V CA -1.181 61.163 62.300 0.073 0.000 0.868 615 V CB 1.674 33.525 31.823 0.047 0.000 0.982 615 V HN -0.117 nan 8.190 nan 0.000 0.443 616 K N 6.224 126.642 120.400 0.029 0.000 2.449 616 K HA 0.561 4.887 4.320 0.011 0.000 0.257 616 K C -0.720 175.878 176.600 -0.002 0.000 0.989 616 K CA -0.429 55.865 56.287 0.011 0.000 0.916 616 K CB 0.908 33.410 32.500 0.005 0.000 1.136 616 K HN 0.665 nan 8.250 nan 0.000 0.439 617 I N 5.031 125.602 120.570 0.002 0.000 2.379 617 I HA 0.188 4.364 4.170 0.011 0.000 0.290 617 I C 1.182 177.292 176.117 -0.012 0.000 1.063 617 I CA -0.137 61.162 61.300 -0.002 0.000 1.351 617 I CB 0.752 38.758 38.000 0.010 0.000 1.410 617 I HN 0.684 nan 8.210 nan 0.000 0.505 618 E N 5.070 125.252 120.200 -0.029 0.000 3.319 618 E HA 0.228 4.584 4.350 0.011 0.000 0.355 618 E C -0.083 176.505 176.600 -0.020 0.000 0.486 618 E CA -0.662 55.718 56.400 -0.033 0.000 2.305 618 E CB 0.038 29.701 29.700 -0.062 0.000 2.119 618 E HN 0.476 nan 8.360 nan 0.000 0.464 619 E N 1.032 121.217 120.200 -0.024 0.000 2.452 619 E HA 0.053 4.409 4.350 0.011 0.000 0.261 619 E C -0.610 176.003 176.600 0.021 0.000 0.987 619 E CA -0.180 56.221 56.400 0.001 0.000 0.926 619 E CB 0.668 30.369 29.700 0.002 0.000 0.934 619 E HN 0.003 nan 8.360 nan 0.000 0.452 620 V N 6.627 126.561 119.914 0.032 0.000 2.555 620 V HA 0.008 4.135 4.120 0.011 0.000 0.286 620 V C 1.034 177.166 176.094 0.063 0.000 1.044 620 V CA 0.514 62.843 62.300 0.048 0.000 1.026 620 V CB 0.653 32.502 31.823 0.043 0.000 0.981 620 V HN 0.669 nan 8.190 nan 0.000 0.480 621 I N 1.300 121.921 120.570 0.085 0.000 4.439 621 I HA 0.732 4.909 4.170 0.011 0.000 0.331 621 I C 0.596 176.771 176.117 0.097 0.000 1.345 621 I CA 0.170 61.532 61.300 0.105 0.000 1.193 621 I CB 0.830 38.926 38.000 0.161 0.000 1.221 621 I HN 0.649 nan 8.210 nan 0.000 0.429 622 G N 1.141 109.994 108.800 0.088 0.000 2.548 622 G HA2 0.738 4.704 3.960 0.011 0.000 0.301 622 G HA3 0.738 4.704 3.960 0.011 0.000 0.301 622 G C -2.092 172.853 174.900 0.075 0.000 1.349 622 G CA -0.243 44.905 45.100 0.080 0.000 0.792 622 G HN 0.357 nan 8.290 nan 0.000 0.481 623 A N -0.914 121.948 122.820 0.070 0.000 2.374 623 A HA 0.930 5.256 4.320 0.011 0.000 0.305 623 A C 0.240 177.869 177.584 0.076 0.000 1.053 623 A CA 0.226 52.305 52.037 0.069 0.000 0.726 623 A CB 1.538 20.568 19.000 0.050 0.000 1.229 623 A HN 1.892 nan 8.150 nan 0.000 0.431 624 G N -0.326 108.535 108.800 0.103 0.000 2.820 624 G HA2 0.480 4.447 3.960 0.011 0.000 0.291 624 G HA3 0.480 4.447 3.960 0.011 0.000 0.291 624 G C 0.497 175.455 174.900 0.098 0.000 1.323 624 G CA 0.092 45.266 45.100 0.123 0.000 1.055 624 G HN 0.790 nan 8.290 nan 0.000 0.520 625 E N -1.171 119.087 120.200 0.097 0.000 2.118 625 E HA -0.103 4.254 4.350 0.011 0.000 0.195 625 E C 1.182 177.642 176.600 -0.234 0.000 0.992 625 E CA 1.304 57.649 56.400 -0.092 0.000 0.804 625 E CB -0.090 29.520 29.700 -0.150 0.000 0.741 625 E HN 0.423 nan 8.360 nan 0.000 0.458 626 F N -1.220 118.803 119.950 0.122 0.000 2.682 626 F HA 0.377 4.907 4.527 0.004 0.000 0.308 626 F C 0.891 176.683 175.800 -0.013 0.000 1.093 626 F CA 0.297 58.335 58.000 0.063 0.000 1.244 626 F CB 1.723 40.793 39.000 0.116 0.000 1.052 626 F HN 0.117 nan 8.300 nan 0.000 0.573 627 G N -0.291 108.616 108.800 0.179 0.000 2.367 627 G HA2 0.123 4.090 3.960 0.011 0.000 0.272 627 G HA3 0.123 4.090 3.960 0.011 0.000 0.272 627 G C -1.340 173.626 174.900 0.110 0.000 1.271 627 G CA -1.022 44.136 45.100 0.096 0.000 0.893 627 G HN -0.042 nan 8.290 nan 0.000 0.485 628 E N -1.006 119.245 120.200 0.086 0.000 2.374 628 E HA 0.500 4.856 4.350 0.011 0.000 0.260 628 E C -0.609 176.063 176.600 0.119 0.000 1.101 628 E CA -0.441 56.011 56.400 0.087 0.000 0.907 628 E CB 2.011 31.748 29.700 0.062 0.000 1.014 628 E HN 0.300 nan 8.360 nan 0.000 0.427 629 V N 1.896 121.876 119.914 0.111 0.000 2.487 629 V HA 0.269 4.395 4.120 0.011 0.000 0.298 629 V C -0.349 175.813 176.094 0.112 0.000 1.028 629 V CA -0.801 61.573 62.300 0.124 0.000 0.860 629 V CB 1.190 33.089 31.823 0.126 0.000 0.991 629 V HN 0.806 nan 8.190 nan 0.000 0.427 630 C N 3.961 123.327 119.300 0.109 0.000 2.562 630 C HA 0.687 5.153 4.460 0.011 0.000 0.332 630 C C 0.363 175.403 174.990 0.085 0.000 1.201 630 C CA -0.952 58.116 59.018 0.083 0.000 1.803 630 C CB 1.723 29.495 27.740 0.053 0.000 2.328 630 C HN 0.973 nan 8.230 nan 0.000 0.500 631 R N 0.500 121.010 120.500 0.016 0.000 2.459 631 R HA 0.643 4.989 4.340 0.011 0.000 0.281 631 R C 0.081 176.297 176.300 -0.140 0.000 1.050 631 R CA 0.296 56.303 56.100 -0.156 0.000 1.055 631 R CB 0.892 30.962 30.300 -0.383 0.000 1.045 631 R HN 1.064 nan 8.270 nan 0.000 0.495 632 G N 1.906 110.600 108.800 -0.177 0.000 2.619 632 G HA2 0.398 4.364 3.960 0.011 0.000 0.305 632 G HA3 0.398 4.364 3.960 0.011 0.000 0.305 632 G C -1.615 173.224 174.900 -0.101 0.000 1.330 632 G CA -0.885 44.153 45.100 -0.103 0.000 0.789 632 G HN 0.512 nan 8.290 nan 0.000 0.487 633 R N -0.776 119.694 120.500 -0.050 0.000 2.534 633 R HA 0.593 4.939 4.340 0.011 0.000 0.301 633 R C -1.422 174.880 176.300 0.004 0.000 0.961 633 R CA -0.691 55.390 56.100 -0.032 0.000 0.871 633 R CB 2.321 32.601 30.300 -0.034 0.000 1.170 633 R HN 0.388 nan 8.270 nan 0.000 0.446 634 L N 2.862 124.092 121.223 0.011 0.000 2.313 634 L HA 0.524 4.870 4.340 0.011 0.000 0.283 634 L C -1.216 175.659 176.870 0.008 0.000 1.013 634 L CA -0.457 54.404 54.840 0.035 0.000 0.816 634 L CB 1.187 43.272 42.059 0.043 0.000 1.236 634 L HN 0.416 nan 8.230 nan 0.000 0.419 635 K N 4.564 124.965 120.400 0.001 0.000 2.640 635 K HA 0.819 5.145 4.320 0.011 0.000 0.245 635 K C -1.531 174.928 176.600 -0.234 0.000 0.962 635 K CA -0.053 56.188 56.287 -0.077 0.000 0.896 635 K CB 1.394 33.861 32.500 -0.055 0.000 1.147 635 K HN 0.697 nan 8.250 nan 0.000 0.445 636 A N 4.618 127.258 122.820 -0.300 0.000 2.306 636 A HA 0.748 5.074 4.320 0.011 0.000 0.330 636 A C -2.491 174.840 177.584 -0.422 0.000 1.146 636 A CA -1.940 49.744 52.037 -0.588 0.000 0.827 636 A CB 0.353 19.174 19.000 -0.299 0.000 1.178 636 A HN 0.606 nan 8.150 nan 0.000 0.490 637 P HA 0.243 nan 4.420 nan 0.000 0.262 637 P C 0.991 178.206 177.300 -0.142 0.000 1.182 637 P CA 2.078 65.037 63.100 -0.235 0.000 0.761 637 P CB 0.586 32.181 31.700 -0.175 0.000 0.795 638 G N 1.853 110.593 108.800 -0.100 0.000 2.179 638 G HA2 -0.240 3.727 3.960 0.011 0.000 0.260 638 G HA3 -0.240 3.727 3.960 0.011 0.000 0.260 638 G C -0.070 174.793 174.900 -0.063 0.000 0.977 638 G CA -0.040 45.020 45.100 -0.067 0.000 0.641 638 G HN 0.561 nan 8.290 nan 0.000 0.533 639 K N 0.154 120.506 120.400 -0.080 0.000 2.426 639 K HA 0.721 5.047 4.320 0.011 0.000 0.251 639 K C 0.217 176.780 176.600 -0.062 0.000 0.941 639 K CA -0.324 55.925 56.287 -0.063 0.000 0.808 639 K CB 1.733 34.196 32.500 -0.063 0.000 1.265 639 K HN 0.409 nan 8.250 nan 0.000 0.432 640 K N 1.535 121.909 120.400 -0.043 0.000 2.276 640 K HA 0.041 4.368 4.320 0.011 0.000 0.259 640 K C 0.053 176.631 176.600 -0.037 0.000 1.001 640 K CA -0.050 56.215 56.287 -0.037 0.000 0.927 640 K CB 0.226 32.711 32.500 -0.025 0.000 0.969 640 K HN 0.788 nan 8.250 nan 0.000 0.490 641 E N 0.454 120.634 120.200 -0.033 0.000 2.415 641 E HA 0.193 4.549 4.350 0.011 0.000 0.262 641 E C -0.088 176.502 176.600 -0.017 0.000 1.038 641 E CA 0.397 56.780 56.400 -0.028 0.000 0.921 641 E CB 0.443 30.128 29.700 -0.025 0.000 0.950 641 E HN 0.736 nan 8.360 nan 0.000 0.438 642 S N 2.837 118.531 115.700 -0.010 0.000 2.599 642 S HA 0.362 4.838 4.470 0.011 0.000 0.287 642 S C -0.752 173.850 174.600 0.003 0.000 1.105 642 S CA -1.117 57.085 58.200 0.003 0.000 0.899 642 S CB 1.504 64.711 63.200 0.012 0.000 1.100 642 S HN 0.601 nan 8.310 nan 0.000 0.482 643 C N 3.274 122.584 119.300 0.016 0.000 2.415 643 C HA 0.799 5.266 4.460 0.011 0.000 0.369 643 C C 0.129 175.157 174.990 0.062 0.000 1.279 643 C CA 0.156 59.169 59.018 -0.008 0.000 1.886 643 C CB -1.043 26.696 27.740 -0.002 0.000 2.468 643 C HN 0.933 nan 8.230 nan 0.000 0.553 644 V N 4.075 123.998 119.914 0.015 0.000 2.914 644 V HA 0.944 5.070 4.120 0.011 0.000 0.314 644 V C 0.028 176.209 176.094 0.146 0.000 1.084 644 V CA -0.636 61.728 62.300 0.106 0.000 0.963 644 V CB 1.328 33.193 31.823 0.069 0.000 1.025 644 V HN 1.178 nan 8.190 nan 0.000 0.432 645 A N 3.926 126.912 122.820 0.277 0.000 2.310 645 A HA 0.894 5.221 4.320 0.011 0.000 0.299 645 A C -0.404 177.268 177.584 0.147 0.000 1.147 645 A CA -0.618 51.580 52.037 0.269 0.000 0.818 645 A CB 0.286 19.455 19.000 0.282 0.000 1.096 645 A HN 0.945 nan 8.150 nan 0.000 0.495 646 I N 1.833 122.479 120.570 0.127 0.000 2.447 646 I HA 0.300 4.476 4.170 0.011 0.000 0.287 646 I C -0.209 175.991 176.117 0.138 0.000 1.023 646 I CA -0.386 60.980 61.300 0.111 0.000 1.083 646 I CB 2.084 40.134 38.000 0.083 0.000 1.245 646 I HN 0.566 nan 8.210 nan 0.000 0.434 647 K N 4.623 125.129 120.400 0.176 0.000 2.211 647 K HA 0.488 4.814 4.320 0.011 0.000 0.275 647 K C -0.265 176.552 176.600 0.361 0.000 1.024 647 K CA -0.466 55.989 56.287 0.279 0.000 0.887 647 K CB 1.774 34.465 32.500 0.317 0.000 1.084 647 K HN 0.700 nan 8.250 nan 0.000 0.463 648 T N 0.722 115.404 114.554 0.214 0.000 2.855 648 T HA 0.506 4.862 4.350 0.011 0.000 0.281 648 T C -0.425 174.166 174.700 -0.182 0.000 1.007 648 T CA -0.976 61.156 62.100 0.053 0.000 1.009 648 T CB 1.247 70.130 68.868 0.026 0.000 0.983 648 T HN 0.313 nan 8.240 nan 0.000 0.455 655 E N 0.252 120.463 120.200 0.019 0.000 4.361 655 E HA -0.447 3.909 4.350 0.011 0.000 0.195 655 E C 1.778 178.393 176.600 0.025 0.000 1.320 655 E CA 3.256 59.666 56.400 0.015 0.000 2.239 655 E CB -1.528 28.179 29.700 0.013 0.000 1.897 655 E HN 0.866 nan 8.360 nan 0.000 0.308 656 R N 0.821 121.343 120.500 0.037 0.000 2.105 656 R HA -0.163 4.183 4.340 0.011 0.000 0.239 656 R C 2.739 179.086 176.300 0.079 0.000 1.135 656 R CA 2.371 58.501 56.100 0.050 0.000 0.967 656 R CB -0.393 29.939 30.300 0.054 0.000 0.861 656 R HN 0.728 nan 8.270 nan 0.000 0.442 657 Q N -0.703 119.161 119.800 0.107 0.000 2.172 657 Q HA -0.084 4.263 4.340 0.011 0.000 0.200 657 Q C 2.193 178.208 176.000 0.024 0.000 0.964 657 Q CA 0.928 56.849 55.803 0.197 0.000 0.855 657 Q CB -0.094 28.808 28.738 0.273 0.000 0.918 657 Q HN 0.261 nan 8.270 nan 0.000 0.444 658 R N 0.676 121.175 120.500 -0.002 0.000 2.073 658 R HA -0.162 4.184 4.340 0.011 0.000 0.234 658 R C 2.598 178.889 176.300 -0.015 0.000 1.134 658 R CA 1.738 57.819 56.100 -0.033 0.000 0.952 658 R CB -0.087 30.203 30.300 -0.017 0.000 0.850 658 R HN 0.176 nan 8.270 nan 0.000 0.433 659 R N 0.312 120.808 120.500 -0.007 0.000 2.115 659 R HA -0.077 4.269 4.340 0.011 0.000 0.230 659 R C 2.152 178.434 176.300 -0.029 0.000 1.111 659 R CA 1.938 58.032 56.100 -0.011 0.000 0.976 659 R CB -1.660 28.641 30.300 0.003 0.000 0.870 659 R HN 0.666 nan 8.270 nan 0.000 0.445 660 E N -0.253 119.932 120.200 -0.024 0.000 2.107 660 E HA -0.026 4.330 4.350 0.011 0.000 0.191 660 E C 1.784 178.245 176.600 -0.232 0.000 0.982 660 E CA 1.099 57.492 56.400 -0.013 0.000 0.809 660 E CB -0.625 29.195 29.700 0.201 0.000 0.756 660 E HN 0.725 nan 8.360 nan 0.000 0.459 661 F N 0.663 120.189 119.950 -0.708 0.000 2.084 661 F HA 0.036 4.569 4.527 0.011 0.000 0.296 661 F C 2.174 177.775 175.800 -0.332 0.000 1.111 661 F CA 1.572 59.080 58.000 -0.820 0.000 1.224 661 F CB -0.141 38.381 39.000 -0.796 0.000 0.991 661 F HN 0.136 nan 8.300 nan 0.000 0.471 662 L N -0.009 121.109 121.223 -0.175 0.000 2.395 662 L HA -0.125 4.221 4.340 0.011 0.000 0.218 662 L C 2.490 179.263 176.870 -0.162 0.000 1.130 662 L CA 0.943 55.677 54.840 -0.177 0.000 0.826 662 L CB -0.774 41.261 42.059 -0.041 0.000 0.941 662 L HN 0.253 nan 8.230 nan 0.000 0.451 663 S N -0.475 115.149 115.700 -0.127 0.000 2.383 663 S HA -0.289 4.188 4.470 0.011 0.000 0.229 663 S C 1.770 176.320 174.600 -0.084 0.000 1.030 663 S CA 1.449 59.601 58.200 -0.081 0.000 1.002 663 S CB -0.363 62.815 63.200 -0.036 0.000 0.829 663 S HN 0.526 nan 8.310 nan 0.000 0.467 664 E N 1.992 122.122 120.200 -0.117 0.000 2.085 664 E HA -0.182 4.175 4.350 0.011 0.000 0.194 664 E C 2.151 178.697 176.600 -0.089 0.000 0.994 664 E CA 1.165 57.524 56.400 -0.068 0.000 0.801 664 E CB -0.522 29.112 29.700 -0.109 0.000 0.743 664 E HN 0.648 nan 8.360 nan 0.000 0.453 665 A N 0.707 123.432 122.820 -0.159 0.000 1.902 665 A HA -0.204 4.123 4.320 0.011 0.000 0.217 665 A C 2.350 179.844 177.584 -0.149 0.000 1.181 665 A CA 2.116 54.066 52.037 -0.144 0.000 0.623 665 A CB -0.752 18.159 19.000 -0.148 0.000 0.818 665 A HN 0.468 nan 8.150 nan 0.000 0.443 666 S N 0.030 115.646 115.700 -0.141 0.000 2.383 666 S HA -0.083 4.393 4.470 0.011 0.000 0.227 666 S C 1.853 176.315 174.600 -0.230 0.000 1.026 666 S CA 1.312 59.419 58.200 -0.154 0.000 0.981 666 S CB -0.713 62.420 63.200 -0.111 0.000 0.818 666 S HN 0.473 nan 8.310 nan 0.000 0.472 667 I N 1.282 121.723 120.570 -0.216 0.000 2.163 667 I HA -0.152 4.025 4.170 0.011 0.000 0.240 667 I C 2.847 178.560 176.117 -0.672 0.000 1.081 667 I CA 1.672 62.760 61.300 -0.353 0.000 1.353 667 I CB -0.371 37.564 38.000 -0.107 0.000 1.054 667 I HN 0.285 nan 8.210 nan 0.000 0.407 668 M N 0.717 120.061 119.600 -0.426 0.000 2.144 668 M HA -0.197 4.290 4.480 0.011 0.000 0.260 668 M C 2.096 178.155 176.300 -0.402 0.000 1.067 668 M CA 2.225 57.278 55.300 -0.410 0.000 1.095 668 M CB -0.502 32.015 32.600 -0.137 0.000 1.365 668 M HN 0.354 nan 8.290 nan 0.000 0.406 669 G N -0.754 107.846 108.800 -0.332 0.000 2.535 669 G HA2 -0.200 3.766 3.960 0.011 0.000 0.218 669 G HA3 -0.200 3.766 3.960 0.011 0.000 0.218 669 G C 1.157 175.863 174.900 -0.322 0.000 1.122 669 G CA 0.374 45.322 45.100 -0.254 0.000 0.769 669 G HN 0.595 nan 8.290 nan 0.000 0.549 670 Q N -0.830 118.612 119.800 -0.597 0.000 2.378 670 Q HA 0.151 4.498 4.340 0.011 0.000 0.205 670 Q C -0.105 175.656 176.000 -0.398 0.000 0.954 670 Q CA 0.233 55.673 55.803 -0.606 0.000 0.901 670 Q CB 0.149 28.350 28.738 -0.894 0.000 0.981 670 Q HN 0.568 nan 8.270 nan 0.000 0.483 671 F N 0.147 120.032 119.950 -0.108 0.000 2.492 671 F HA 0.397 4.927 4.527 0.004 0.000 0.327 671 F C 0.034 175.815 175.800 -0.032 0.000 1.079 671 F CA -1.195 56.807 58.000 0.004 0.000 0.967 671 F CB 1.626 40.572 39.000 -0.090 0.000 1.169 671 F HN -0.177 nan 8.300 nan 0.000 0.472 672 E N 3.002 123.309 120.200 0.179 0.000 2.432 672 E HA 0.225 4.581 4.350 0.011 0.000 0.272 672 E C -1.846 174.628 176.600 -0.211 0.000 0.937 672 E CA -0.506 55.887 56.400 -0.011 0.000 0.812 672 E CB 0.992 30.701 29.700 0.015 0.000 1.377 672 E HN 0.745 nan 8.360 nan 0.000 0.399 673 H N 4.601 123.439 119.070 -0.387 0.000 3.112 673 H HA 0.212 4.776 4.556 0.014 0.000 0.347 673 H C -2.424 172.742 175.328 -0.271 0.000 1.188 673 H CA -1.482 54.268 56.048 -0.497 0.000 1.240 673 H CB 2.320 31.464 29.762 -1.030 0.000 1.920 673 H HN 0.350 nan 8.280 nan 0.000 0.535 674 P HA -0.031 nan 4.420 nan 0.000 0.230 674 P C 0.203 177.484 177.300 -0.032 0.000 1.158 674 P CA 0.763 63.740 63.100 -0.205 0.000 0.769 674 P CB 0.496 32.039 31.700 -0.263 0.000 0.807 675 N N -0.164 118.659 118.700 0.206 0.000 2.328 675 N HA 0.170 4.916 4.740 0.011 0.000 0.247 675 N C -0.187 175.373 175.510 0.084 0.000 1.165 675 N CA -0.058 53.079 53.050 0.144 0.000 0.873 675 N CB 1.052 39.629 38.487 0.150 0.000 1.125 675 N HN 0.147 nan 8.380 nan 0.000 0.513 676 I N 1.349 121.961 120.570 0.070 0.000 2.498 676 I HA 0.347 4.523 4.170 0.011 0.000 0.290 676 I C 0.488 176.649 176.117 0.073 0.000 1.032 676 I CA -0.966 60.368 61.300 0.057 0.000 1.073 676 I CB 2.379 40.348 38.000 -0.052 0.000 1.251 676 I HN -0.071 nan 8.210 nan 0.000 0.426 677 I N 5.636 126.289 120.570 0.139 0.000 2.752 677 I HA -0.036 4.140 4.170 0.011 0.000 0.289 677 I C 0.807 176.963 176.117 0.064 0.000 1.197 677 I CA 0.158 61.517 61.300 0.099 0.000 1.432 677 I CB 0.331 38.415 38.000 0.139 0.000 1.359 677 I HN 0.623 nan 8.210 nan 0.000 0.571 678 R N 6.983 127.502 120.500 0.032 0.000 2.265 678 R HA 0.279 4.625 4.340 0.011 0.000 0.314 678 R C -0.962 175.348 176.300 0.016 0.000 1.053 678 R CA -0.790 55.319 56.100 0.014 0.000 0.931 678 R CB 0.924 31.226 30.300 0.003 0.000 1.024 678 R HN 0.612 nan 8.270 nan 0.000 0.457 679 L N 4.692 125.914 121.223 -0.002 0.000 2.313 679 L HA 0.138 4.485 4.340 0.011 0.000 0.282 679 L C 0.682 177.550 176.870 -0.004 0.000 1.092 679 L CA 0.512 55.346 54.840 -0.010 0.000 0.831 679 L CB 1.164 43.196 42.059 -0.044 0.000 1.159 679 L HN 0.729 nan 8.230 nan 0.000 0.442 680 E N 3.825 124.032 120.200 0.010 0.000 2.190 680 E HA 0.304 4.660 4.350 0.011 0.000 0.191 680 E C 0.677 177.287 176.600 0.016 0.000 0.978 680 E CA 0.746 57.156 56.400 0.017 0.000 0.839 680 E CB 0.480 30.200 29.700 0.033 0.000 0.787 680 E HN 0.863 nan 8.360 nan 0.000 0.473 681 G N 0.001 108.807 108.800 0.011 0.000 2.317 681 G HA2 0.325 4.291 3.960 0.011 0.000 0.293 681 G HA3 0.325 4.291 3.960 0.011 0.000 0.293 681 G C -1.431 173.470 174.900 0.002 0.000 1.287 681 G CA -0.277 44.827 45.100 0.006 0.000 0.850 681 G HN 0.144 nan 8.290 nan 0.000 0.515 682 V N -2.832 117.082 119.914 -0.000 0.000 2.925 682 V HA 0.885 5.011 4.120 0.011 0.000 0.311 682 V C -0.649 175.450 176.094 0.009 0.000 1.104 682 V CA -1.112 61.191 62.300 0.004 0.000 0.954 682 V CB 1.703 33.518 31.823 -0.013 0.000 1.022 682 V HN 1.057 nan 8.190 nan 0.000 0.427 683 V N 3.445 123.373 119.914 0.023 0.000 2.313 683 V HA 0.539 4.665 4.120 0.011 0.000 0.278 683 V C 1.038 177.143 176.094 0.018 0.000 1.017 683 V CA 0.659 62.964 62.300 0.009 0.000 0.823 683 V CB 0.957 32.785 31.823 0.007 0.000 1.010 683 V HN 1.228 nan 8.190 nan 0.000 0.443 684 T N -0.242 114.314 114.554 0.002 0.000 2.986 684 T HA 0.086 4.443 4.350 0.011 0.000 0.264 684 T C 0.875 175.570 174.700 -0.008 0.000 0.964 684 T CA 0.247 62.350 62.100 0.005 0.000 0.895 684 T CB -0.160 68.711 68.868 0.004 0.000 1.163 684 T HN 0.475 nan 8.240 nan 0.000 0.517 685 N N 1.278 119.967 118.700 -0.018 0.000 2.422 685 N HA 0.179 4.926 4.740 0.011 0.000 0.181 685 N C 0.696 176.191 175.510 -0.025 0.000 1.080 685 N CA 0.070 53.106 53.050 -0.022 0.000 0.893 685 N CB 0.409 38.879 38.487 -0.028 0.000 0.973 685 N HN 0.360 nan 8.380 nan 0.000 0.456 686 S N -0.170 115.515 115.700 -0.026 0.000 2.786 686 S HA 0.703 5.179 4.470 0.011 0.000 0.307 686 S C -0.815 173.772 174.600 -0.021 0.000 1.121 686 S CA -0.559 57.625 58.200 -0.027 0.000 0.975 686 S CB 1.156 64.335 63.200 -0.034 0.000 1.220 686 S HN -0.157 nan 8.310 nan 0.000 0.550 687 M N 2.343 121.929 119.600 -0.023 0.000 2.446 687 M HA 0.580 5.066 4.480 0.011 0.000 0.294 687 M C -2.603 173.682 176.300 -0.024 0.000 1.158 687 M CA -1.610 53.674 55.300 -0.026 0.000 0.899 687 M CB 0.672 33.255 32.600 -0.028 0.000 1.687 687 M HN 0.870 nan 8.290 nan 0.000 0.455 688 P HA 0.416 nan 4.420 nan 0.000 0.271 688 P C -0.501 176.782 177.300 -0.028 0.000 1.218 688 P CA -0.348 62.726 63.100 -0.042 0.000 0.780 688 P CB 0.379 32.052 31.700 -0.045 0.000 0.901 689 V N 3.252 123.137 119.914 -0.048 0.000 2.740 689 V HA 0.144 4.270 4.120 0.011 0.000 0.303 689 V C 0.815 176.971 176.094 0.104 0.000 1.054 689 V CA 0.462 62.773 62.300 0.018 0.000 1.106 689 V CB -0.118 31.714 31.823 0.015 0.000 0.957 689 V HN 0.549 nan 8.190 nan 0.000 0.486 690 M N 4.932 124.640 119.600 0.180 0.000 2.501 690 M HA 0.605 5.091 4.480 0.011 0.000 0.293 690 M C -1.311 175.097 176.300 0.179 0.000 1.192 690 M CA -0.398 55.030 55.300 0.213 0.000 0.886 690 M CB 2.750 35.414 32.600 0.106 0.000 1.710 690 M HN 0.379 nan 8.290 nan 0.000 0.457 691 I N 3.123 123.780 120.570 0.144 0.000 2.436 691 I HA 0.453 4.629 4.170 0.011 0.000 0.289 691 I C -1.434 174.707 176.117 0.041 0.000 1.010 691 I CA -0.828 60.476 61.300 0.008 0.000 1.098 691 I CB 1.829 39.730 38.000 -0.165 0.000 1.266 691 I HN 0.428 nan 8.210 nan 0.000 0.434 692 L N 6.004 127.246 121.223 0.032 0.000 2.322 692 L HA 0.614 4.960 4.340 0.011 0.000 0.281 692 L C 0.341 177.237 176.870 0.042 0.000 1.014 692 L CA -0.148 54.721 54.840 0.049 0.000 0.815 692 L CB 1.924 44.014 42.059 0.051 0.000 1.247 692 L HN 0.655 nan 8.230 nan 0.000 0.421 693 T N -1.782 112.810 114.554 0.063 0.000 2.930 693 T HA 0.572 4.929 4.350 0.011 0.000 0.290 693 T C -0.367 174.384 174.700 0.086 0.000 1.052 693 T CA -1.064 61.073 62.100 0.062 0.000 1.017 693 T CB 1.406 70.311 68.868 0.061 0.000 1.137 693 T HN 0.626 nan 8.240 nan 0.000 0.511 694 E N 0.867 121.109 120.200 0.070 0.000 2.502 694 E HA 0.083 4.440 4.350 0.011 0.000 0.261 694 E C -1.007 175.669 176.600 0.127 0.000 0.974 694 E CA -0.677 55.774 56.400 0.086 0.000 0.936 694 E CB 0.151 29.877 29.700 0.043 0.000 0.926 694 E HN 0.514 nan 8.360 nan 0.000 0.459 695 F N 4.268 124.218 119.950 0.001 0.000 2.467 695 F HA 0.168 4.702 4.527 0.012 0.000 0.362 695 F C -0.240 175.552 175.800 -0.013 0.000 1.090 695 F CA -0.684 57.316 58.000 -0.000 0.000 1.202 695 F CB 0.761 39.763 39.000 0.003 0.000 1.113 695 F HN 0.429 nan 8.300 nan 0.000 0.541 696 M N 6.194 125.393 119.600 -0.668 0.000 2.055 696 M HA 0.171 4.657 4.480 0.011 0.000 0.346 696 M C 0.789 176.601 176.300 -0.813 0.000 1.074 696 M CA -0.243 54.733 55.300 -0.540 0.000 1.009 696 M CB 0.946 33.355 32.600 -0.318 0.000 1.423 696 M HN 0.617 nan 8.290 nan 0.000 0.410 697 E N 1.213 121.034 120.200 -0.632 0.000 2.160 697 E HA -0.140 4.216 4.350 0.011 0.000 0.195 697 E C 1.056 177.481 176.600 -0.290 0.000 0.991 697 E CA 1.232 57.363 56.400 -0.448 0.000 0.810 697 E CB 0.165 29.814 29.700 -0.084 0.000 0.742 697 E HN 0.532 nan 8.360 nan 0.000 0.466 698 N N -0.223 118.273 118.700 -0.340 0.000 2.336 698 N HA 0.088 4.834 4.740 0.011 0.000 0.189 698 N C 0.716 176.075 175.510 -0.251 0.000 1.113 698 N CA 0.837 53.680 53.050 -0.346 0.000 0.858 698 N CB 0.807 38.776 38.487 -0.863 0.000 0.970 698 N HN 0.192 nan 8.380 nan 0.000 0.471 699 G N 0.975 109.623 108.800 -0.254 0.000 2.562 699 G HA2 -0.245 3.721 3.960 0.011 0.000 0.250 699 G HA3 -0.245 3.721 3.960 0.011 0.000 0.250 699 G C -0.207 174.635 174.900 -0.097 0.000 1.269 699 G CA -0.139 44.877 45.100 -0.141 0.000 0.919 699 G HN 0.479 nan 8.290 nan 0.000 0.574 700 A N -0.856 121.956 122.820 -0.013 0.000 2.388 700 A HA 0.631 4.958 4.320 0.011 0.000 0.257 700 A C 1.494 179.126 177.584 0.079 0.000 1.095 700 A CA 0.688 52.732 52.037 0.011 0.000 0.791 700 A CB 0.993 20.007 19.000 0.022 0.000 1.029 700 A HN 2.035 nan 8.150 nan 0.000 0.489 701 L N 1.658 122.922 121.223 0.067 0.000 2.083 701 L HA -0.132 4.215 4.340 0.011 0.000 0.209 701 L C 2.085 179.071 176.870 0.193 0.000 1.083 701 L CA 2.862 57.789 54.840 0.145 0.000 0.752 701 L CB -0.646 41.457 42.059 0.073 0.000 0.899 701 L HN 0.892 nan 8.230 nan 0.000 0.433 702 D N -1.158 119.323 120.400 0.136 0.000 2.097 702 D HA -0.192 4.455 4.640 0.011 0.000 0.197 702 D C 1.917 178.310 176.300 0.155 0.000 0.984 702 D CA 1.748 55.833 54.000 0.142 0.000 0.826 702 D CB -0.791 40.090 40.800 0.136 0.000 0.973 702 D HN 0.527 nan 8.370 nan 0.000 0.460 703 S N -0.168 115.623 115.700 0.152 0.000 2.406 703 S HA -0.107 4.369 4.470 0.011 0.000 0.228 703 S C 2.021 176.736 174.600 0.192 0.000 1.020 703 S CA 0.401 58.689 58.200 0.147 0.000 0.965 703 S CB -1.090 62.183 63.200 0.123 0.000 0.798 703 S HN 0.256 nan 8.310 nan 0.000 0.488 704 F N 2.837 122.839 119.950 0.087 0.000 2.095 704 F HA 0.004 4.536 4.527 0.008 0.000 0.298 704 F C 1.877 177.788 175.800 0.185 0.000 1.104 704 F CA 1.157 59.228 58.000 0.119 0.000 1.232 704 F CB -0.526 38.535 39.000 0.103 0.000 0.987 704 F HN 0.134 nan 8.300 nan 0.000 0.475 705 L N -0.231 121.079 121.223 0.146 0.000 2.093 705 L HA -0.175 4.172 4.340 0.011 0.000 0.208 705 L C 2.676 179.627 176.870 0.135 0.000 1.085 705 L CA 1.252 56.177 54.840 0.142 0.000 0.755 705 L CB -0.643 41.532 42.059 0.192 0.000 0.904 705 L HN 0.045 nan 8.230 nan 0.000 0.435 706 R N -0.317 120.245 120.500 0.104 0.000 2.081 706 R HA -0.179 4.167 4.340 0.011 0.000 0.235 706 R C 2.185 178.475 176.300 -0.017 0.000 1.131 706 R CA 1.138 57.276 56.100 0.063 0.000 0.960 706 R CB -0.479 29.868 30.300 0.078 0.000 0.856 706 R HN 0.175 nan 8.270 nan 0.000 0.436 707 L N 1.272 122.476 121.223 -0.032 0.000 2.191 707 L HA -0.091 4.256 4.340 0.011 0.000 0.212 707 L C 0.624 177.383 176.870 -0.184 0.000 1.103 707 L CA 1.712 56.507 54.840 -0.076 0.000 0.769 707 L CB -0.139 41.904 42.059 -0.027 0.000 0.908 707 L HN 0.126 nan 8.230 nan 0.000 0.438 708 N N -0.125 118.409 118.700 -0.277 0.000 2.401 708 N HA 0.026 4.772 4.740 0.011 0.000 0.264 708 N C -0.504 174.708 175.510 -0.498 0.000 1.238 708 N CA -0.152 52.621 53.050 -0.461 0.000 0.889 708 N CB 0.054 38.091 38.487 -0.751 0.000 1.196 708 N HN 0.237 nan 8.380 nan 0.000 0.511 709 D N 0.375 120.523 120.400 -0.421 0.000 2.472 709 D HA 0.094 4.741 4.640 0.011 0.000 0.248 709 D C 1.395 177.099 176.300 -0.994 0.000 1.174 709 D CA 1.354 54.934 54.000 -0.701 0.000 0.883 709 D CB 0.253 40.845 40.800 -0.346 0.000 1.149 709 D HN 0.503 nan 8.370 nan 0.000 0.488 710 G N 3.731 111.390 108.800 -1.902 0.000 2.184 710 G HA2 -0.350 3.616 3.960 0.011 0.000 0.264 710 G HA3 -0.350 3.616 3.960 0.011 0.000 0.264 710 G C 0.868 175.405 174.900 -0.605 0.000 0.975 710 G CA 0.663 45.126 45.100 -1.061 0.000 0.642 710 G HN 0.588 nan 8.290 nan 0.000 0.536 711 Q N -1.206 118.195 119.800 -0.664 0.000 2.319 711 Q HA 0.443 4.789 4.340 0.011 0.000 0.209 711 Q C 0.331 176.057 176.000 -0.457 0.000 0.884 711 Q CA 0.017 55.506 55.803 -0.525 0.000 0.938 711 Q CB 0.511 28.855 28.738 -0.656 0.000 1.098 711 Q HN 0.589 nan 8.270 nan 0.000 0.517 712 F N 0.349 120.387 119.950 0.147 0.000 2.507 712 F HA 0.325 4.857 4.527 0.010 0.000 0.327 712 F C 0.886 176.794 175.800 0.179 0.000 1.068 712 F CA -1.353 56.747 58.000 0.167 0.000 0.965 712 F CB 1.463 40.578 39.000 0.191 0.000 1.192 712 F HN -0.189 nan 8.300 nan 0.000 0.476 713 T N -1.574 113.169 114.554 0.315 0.000 2.849 713 T HA 0.197 4.553 4.350 0.011 0.000 0.284 713 T C 0.975 175.763 174.700 0.147 0.000 1.004 713 T CA -0.792 61.418 62.100 0.183 0.000 1.021 713 T CB 1.395 70.336 68.868 0.121 0.000 1.013 713 T HN 0.362 nan 8.240 nan 0.000 0.527 714 V N 1.374 121.345 119.914 0.095 0.000 2.392 714 V HA -0.137 3.989 4.120 0.011 0.000 0.249 714 V C 2.556 178.668 176.094 0.030 0.000 1.059 714 V CA 1.419 63.748 62.300 0.048 0.000 1.051 714 V CB -0.793 31.050 31.823 0.033 0.000 0.658 714 V HN 0.784 nan 8.190 nan 0.000 0.455 715 I N -0.363 120.230 120.570 0.037 0.000 2.315 715 I HA -0.229 3.948 4.170 0.011 0.000 0.248 715 I C 2.534 178.660 176.117 0.015 0.000 1.117 715 I CA 1.551 62.864 61.300 0.023 0.000 1.404 715 I CB -0.968 37.047 38.000 0.025 0.000 1.071 715 I HN 0.473 nan 8.210 nan 0.000 0.419 716 Q N 0.207 120.025 119.800 0.029 0.000 2.084 716 Q HA -0.161 4.185 4.340 0.011 0.000 0.202 716 Q C 2.398 178.372 176.000 -0.043 0.000 0.978 716 Q CA 1.265 57.063 55.803 -0.008 0.000 0.844 716 Q CB -0.062 28.684 28.738 0.013 0.000 0.898 716 Q HN 0.471 nan 8.270 nan 0.000 0.426 717 L N -0.210 120.999 121.223 -0.023 0.000 2.093 717 L HA -0.148 4.198 4.340 0.011 0.000 0.208 717 L C 2.290 179.128 176.870 -0.053 0.000 1.085 717 L CA 0.600 55.398 54.840 -0.071 0.000 0.755 717 L CB -0.351 41.635 42.059 -0.122 0.000 0.904 717 L HN 0.086 nan 8.230 nan 0.000 0.435 718 V N 0.180 120.077 119.914 -0.028 0.000 2.515 718 V HA -0.154 3.973 4.120 0.011 0.000 0.250 718 V C 2.610 178.706 176.094 0.003 0.000 1.058 718 V CA 1.821 64.117 62.300 -0.007 0.000 1.064 718 V CB -1.081 30.742 31.823 0.001 0.000 0.675 718 V HN 0.553 nan 8.190 nan 0.000 0.461 719 G N -0.466 108.328 108.800 -0.009 0.000 2.418 719 G HA2 -0.264 3.702 3.960 0.011 0.000 0.217 719 G HA3 -0.264 3.702 3.960 0.011 0.000 0.217 719 G C 1.616 176.508 174.900 -0.012 0.000 1.158 719 G CA 1.073 46.166 45.100 -0.011 0.000 0.771 719 G HN 0.420 nan 8.290 nan 0.000 0.545 720 M N -0.094 119.488 119.600 -0.031 0.000 2.080 720 M HA 0.037 4.524 4.480 0.011 0.000 0.260 720 M C 2.599 178.909 176.300 0.017 0.000 1.068 720 M CA 1.175 56.459 55.300 -0.026 0.000 1.109 720 M CB -0.463 32.107 32.600 -0.050 0.000 1.342 720 M HN 0.124 nan 8.290 nan 0.000 0.405 721 L N -0.682 120.559 121.223 0.029 0.000 2.083 721 L HA -0.212 4.134 4.340 0.011 0.000 0.209 721 L C 2.835 179.817 176.870 0.186 0.000 1.083 721 L CA 1.025 55.929 54.840 0.106 0.000 0.752 721 L CB -0.696 41.407 42.059 0.075 0.000 0.899 721 L HN 0.335 nan 8.230 nan 0.000 0.433 722 R N 0.534 121.096 120.500 0.103 0.000 2.081 722 R HA -0.139 4.207 4.340 0.011 0.000 0.235 722 R C 2.143 178.483 176.300 0.066 0.000 1.131 722 R CA 1.680 57.827 56.100 0.080 0.000 0.960 722 R CB -0.684 29.642 30.300 0.043 0.000 0.856 722 R HN 0.405 nan 8.270 nan 0.000 0.436 723 G N 1.176 110.007 108.800 0.052 0.000 2.421 723 G HA2 -0.229 3.737 3.960 0.011 0.000 0.216 723 G HA3 -0.229 3.737 3.960 0.011 0.000 0.216 723 G C 1.678 176.611 174.900 0.055 0.000 1.171 723 G CA 0.872 45.999 45.100 0.045 0.000 0.775 723 G HN 0.318 nan 8.290 nan 0.000 0.543 724 I N 1.462 122.082 120.570 0.083 0.000 2.208 724 I HA -0.188 3.989 4.170 0.011 0.000 0.245 724 I C 3.262 179.417 176.117 0.064 0.000 1.097 724 I CA 1.078 62.442 61.300 0.107 0.000 1.363 724 I CB -0.199 37.917 38.000 0.193 0.000 1.051 724 I HN 0.239 nan 8.210 nan 0.000 0.413 725 A N -0.456 122.410 122.820 0.076 0.000 1.969 725 A HA -0.210 4.117 4.320 0.011 0.000 0.218 725 A C 2.477 179.973 177.584 -0.146 0.000 1.169 725 A CA 2.030 53.964 52.037 -0.171 0.000 0.635 725 A CB -0.680 18.211 19.000 -0.181 0.000 0.810 725 A HN 0.395 nan 8.150 nan 0.000 0.445 726 S N -0.508 115.167 115.700 -0.042 0.000 2.368 726 S HA -0.018 4.458 4.470 0.011 0.000 0.224 726 S C 2.067 176.564 174.600 -0.173 0.000 1.029 726 S CA 1.672 59.874 58.200 0.003 0.000 0.988 726 S CB -0.678 62.610 63.200 0.146 0.000 0.838 726 S HN 0.673 nan 8.310 nan 0.000 0.462 727 G N 1.705 110.377 108.800 -0.213 0.000 2.446 727 G HA2 -0.195 3.771 3.960 0.011 0.000 0.217 727 G HA3 -0.195 3.771 3.960 0.011 0.000 0.217 727 G C 1.460 176.140 174.900 -0.366 0.000 1.168 727 G CA 1.159 46.019 45.100 -0.399 0.000 0.771 727 G HN 0.430 nan 8.290 nan 0.000 0.551 728 M N 0.075 119.414 119.600 -0.434 0.000 2.175 728 M HA 0.082 4.569 4.480 0.011 0.000 0.264 728 M C 2.360 178.257 176.300 -0.672 0.000 1.063 728 M CA 0.827 55.688 55.300 -0.732 0.000 1.119 728 M CB -0.983 30.753 32.600 -1.441 0.000 1.377 728 M HN 0.313 nan 8.290 nan 0.000 0.415 729 R N -0.595 119.655 120.500 -0.417 0.000 2.091 729 R HA -0.230 4.117 4.340 0.011 0.000 0.238 729 R C 2.311 178.567 176.300 -0.073 0.000 1.136 729 R CA 1.696 57.735 56.100 -0.102 0.000 0.959 729 R CB -0.464 29.839 30.300 0.005 0.000 0.856 729 R HN 0.361 nan 8.270 nan 0.000 0.437 730 Y N 0.947 121.077 120.300 -0.283 0.000 2.200 730 Y HA -0.127 4.428 4.550 0.007 0.000 0.290 730 Y C 1.833 177.591 175.900 -0.236 0.000 1.137 730 Y CA 1.534 59.473 58.100 -0.267 0.000 1.163 730 Y CB -0.205 37.932 38.460 -0.538 0.000 0.988 730 Y HN 0.018 nan 8.280 nan 0.000 0.518 731 L N -0.018 121.017 121.223 -0.313 0.000 2.017 731 L HA -0.232 4.115 4.340 0.011 0.000 0.208 731 L C 2.822 179.620 176.870 -0.119 0.000 1.073 731 L CA 1.306 55.969 54.840 -0.296 0.000 0.745 731 L CB -1.067 40.926 42.059 -0.110 0.000 0.894 731 L HN 0.363 nan 8.230 nan 0.000 0.432 732 A N -0.088 122.691 122.820 -0.068 0.000 1.933 732 A HA -0.250 4.076 4.320 0.011 0.000 0.218 732 A C 2.175 179.759 177.584 0.001 0.000 1.175 732 A CA 1.834 53.894 52.037 0.039 0.000 0.628 732 A CB -0.457 18.641 19.000 0.162 0.000 0.814 732 A HN 0.414 nan 8.150 nan 0.000 0.444 733 E N -0.145 120.018 120.200 -0.061 0.000 2.153 733 E HA -0.134 4.223 4.350 0.011 0.000 0.194 733 E C 1.643 178.186 176.600 -0.096 0.000 0.988 733 E CA 1.339 57.699 56.400 -0.066 0.000 0.811 733 E CB -0.256 29.400 29.700 -0.073 0.000 0.746 733 E HN 0.490 nan 8.360 nan 0.000 0.466 734 M N 0.103 119.596 119.600 -0.177 0.000 2.628 734 M HA 0.131 4.618 4.480 0.011 0.000 0.232 734 M C 0.351 176.664 176.300 0.022 0.000 1.128 734 M CA 0.463 55.696 55.300 -0.112 0.000 1.040 734 M CB -0.370 32.112 32.600 -0.196 0.000 1.608 734 M HN -0.027 nan 8.290 nan 0.000 0.507 735 S N 0.316 116.035 115.700 0.031 0.000 3.533 735 S HA -0.214 4.262 4.470 0.011 0.000 0.347 735 S C -0.253 174.414 174.600 0.111 0.000 1.101 735 S CA 0.615 58.853 58.200 0.064 0.000 1.009 735 S CB -2.170 61.059 63.200 0.049 0.000 0.916 735 S HN 0.655 nan 8.310 nan 0.000 0.496 736 Y N 1.268 121.584 120.300 0.027 0.000 2.367 736 Y HA 0.520 5.074 4.550 0.006 0.000 0.342 736 Y C -0.061 175.894 175.900 0.092 0.000 0.979 736 Y CA -0.683 57.464 58.100 0.079 0.000 1.161 736 Y CB 0.857 39.387 38.460 0.118 0.000 1.155 736 Y HN 0.061 nan 8.280 nan 0.000 0.503 737 V N 6.959 126.654 119.914 -0.365 0.000 2.383 737 V HA 0.044 4.170 4.120 0.011 0.000 0.275 737 V C 1.069 176.997 176.094 -0.278 0.000 1.036 737 V CA -0.337 61.873 62.300 -0.150 0.000 0.889 737 V CB 0.979 32.779 31.823 -0.038 0.000 0.985 737 V HN 0.896 nan 8.190 nan 0.000 0.459 738 H N 5.400 124.465 119.070 -0.008 0.000 2.343 738 H HA 0.002 4.538 4.556 -0.034 0.000 0.303 738 H C 1.569 176.893 175.328 -0.006 0.000 1.068 738 H CA 1.919 58.026 56.048 0.100 0.000 1.359 738 H CB 0.402 30.259 29.762 0.159 0.000 1.402 738 H HN 0.745 nan 8.280 nan 0.000 0.515 739 R N -0.912 119.722 120.500 0.224 0.000 3.862 739 R HA -0.185 4.161 4.340 0.011 0.000 0.470 739 R C -0.196 176.231 176.300 0.211 0.000 0.879 739 R CA 1.388 57.564 56.100 0.126 0.000 1.508 739 R CB -1.504 28.585 30.300 -0.353 0.000 2.170 739 R HN 0.313 nan 8.270 nan 0.000 0.496 740 D N 0.240 120.890 120.400 0.417 0.000 2.837 740 D HA 0.153 4.799 4.640 0.011 0.000 0.340 740 D C -0.985 175.352 176.300 0.062 0.000 1.451 740 D CA -0.445 53.695 54.000 0.232 0.000 0.798 740 D CB 0.397 41.274 40.800 0.128 0.000 1.169 740 D HN 0.046 nan 8.370 nan 0.000 0.449 741 L N 1.670 122.881 121.223 -0.021 0.000 2.433 741 L HA 0.597 4.943 4.340 0.011 0.000 0.275 741 L C -0.517 176.290 176.870 -0.105 0.000 1.128 741 L CA 0.203 54.909 54.840 -0.224 0.000 0.875 741 L CB 0.197 42.223 42.059 -0.056 0.000 1.171 741 L HN 0.158 nan 8.230 nan 0.000 0.463 742 A N 4.002 126.678 122.820 -0.240 0.000 2.612 742 A HA 0.713 5.039 4.320 0.011 0.000 0.293 742 A C 0.535 178.028 177.584 -0.151 0.000 1.075 742 A CA -0.161 51.673 52.037 -0.339 0.000 0.680 742 A CB 0.655 19.015 19.000 -1.066 0.000 1.279 742 A HN 0.991 nan 8.150 nan 0.000 0.411 743 A N 0.861 123.686 122.820 0.009 0.000 1.978 743 A HA -0.158 4.169 4.320 0.011 0.000 0.220 743 A C 1.946 179.519 177.584 -0.018 0.000 1.170 743 A CA 1.995 54.051 52.037 0.031 0.000 0.636 743 A CB -0.613 18.456 19.000 0.115 0.000 0.810 743 A HN 1.070 nan 8.150 nan 0.000 0.448 744 R N -0.810 119.649 120.500 -0.068 0.000 2.241 744 R HA -0.039 4.307 4.340 0.011 0.000 0.224 744 R C 0.313 176.558 176.300 -0.092 0.000 1.101 744 R CA 1.524 57.581 56.100 -0.072 0.000 0.995 744 R CB -0.446 29.788 30.300 -0.110 0.000 0.870 744 R HN 0.343 nan 8.270 nan 0.000 0.463 745 N N 0.446 119.066 118.700 -0.134 0.000 2.235 745 N HA 0.170 4.917 4.740 0.011 0.000 0.209 745 N C -0.659 174.782 175.510 -0.115 0.000 1.122 745 N CA 0.133 53.106 53.050 -0.129 0.000 0.845 745 N CB 0.651 39.039 38.487 -0.164 0.000 1.004 745 N HN 0.137 nan 8.380 nan 0.000 0.499 746 I N 1.517 122.038 120.570 -0.082 0.000 2.404 746 I HA 0.377 4.553 4.170 0.011 0.000 0.293 746 I C 0.147 176.232 176.117 -0.054 0.000 0.992 746 I CA -0.581 60.682 61.300 -0.062 0.000 1.149 746 I CB 1.736 39.709 38.000 -0.045 0.000 1.315 746 I HN -0.235 nan 8.210 nan 0.000 0.446 747 L N 5.690 126.875 121.223 -0.063 0.000 2.330 747 L HA 0.716 5.062 4.340 0.011 0.000 0.271 747 L C -0.581 176.205 176.870 -0.139 0.000 1.013 747 L CA -1.018 53.763 54.840 -0.098 0.000 0.816 747 L CB 2.274 44.275 42.059 -0.096 0.000 1.287 747 L HN 0.189 nan 8.230 nan 0.000 0.435 748 V N 0.993 120.771 119.914 -0.226 0.000 2.588 748 V HA 0.355 4.482 4.120 0.011 0.000 0.304 748 V C -0.402 175.482 176.094 -0.350 0.000 1.042 748 V CA -0.891 61.222 62.300 -0.311 0.000 0.877 748 V CB 1.716 33.233 31.823 -0.510 0.000 0.996 748 V HN 0.900 nan 8.190 nan 0.000 0.425 749 N N 2.595 121.135 118.700 -0.267 0.000 2.476 749 N HA 0.202 4.948 4.740 0.011 0.000 0.287 749 N C 1.279 176.664 175.510 -0.209 0.000 1.262 749 N CA -0.088 52.829 53.050 -0.222 0.000 0.980 749 N CB 0.695 39.099 38.487 -0.139 0.000 1.163 749 N HN 0.529 nan 8.380 nan 0.000 0.592 750 S N -1.344 114.281 115.700 -0.125 0.000 2.474 750 S HA -0.043 4.433 4.470 0.011 0.000 0.235 750 S C 0.527 175.097 174.600 -0.050 0.000 0.997 750 S CA 0.403 58.561 58.200 -0.070 0.000 0.949 750 S CB -0.527 62.668 63.200 -0.009 0.000 0.766 750 S HN 0.595 nan 8.310 nan 0.000 0.517 751 N N 1.488 120.149 118.700 -0.065 0.000 2.276 751 N HA 0.344 5.091 4.740 0.011 0.000 0.212 751 N C 0.256 175.716 175.510 -0.083 0.000 1.127 751 N CA 0.156 53.174 53.050 -0.053 0.000 0.834 751 N CB 0.133 38.595 38.487 -0.042 0.000 1.014 751 N HN 0.414 nan 8.380 nan 0.000 0.491 752 L N -1.192 119.951 121.223 -0.133 0.000 4.496 752 L HA -0.203 4.144 4.340 0.011 0.000 0.419 752 L C -0.517 176.267 176.870 -0.144 0.000 1.139 752 L CA 0.144 54.880 54.840 -0.174 0.000 0.975 752 L CB -2.162 39.790 42.059 -0.177 0.000 2.099 752 L HN -0.098 nan 8.230 nan 0.000 0.818 753 V N 0.367 120.208 119.914 -0.122 0.000 2.508 753 V HA 0.085 4.211 4.120 0.011 0.000 0.281 753 V C 0.904 176.937 176.094 -0.101 0.000 1.041 753 V CA -0.056 62.189 62.300 -0.092 0.000 1.016 753 V CB 1.247 33.026 31.823 -0.074 0.000 0.984 753 V HN 0.318 nan 8.190 nan 0.000 0.478 754 C N 6.335 125.592 119.300 -0.072 0.000 2.350 754 C HA 0.553 5.020 4.460 0.011 0.000 0.348 754 C C 0.353 175.324 174.990 -0.031 0.000 1.260 754 C CA -1.020 57.961 59.018 -0.060 0.000 1.966 754 C CB -0.006 27.712 27.740 -0.036 0.000 2.380 754 C HN 0.832 nan 8.230 nan 0.000 0.535 755 K N 2.327 122.708 120.400 -0.032 0.000 2.443 755 K HA 0.498 4.824 4.320 0.011 0.000 0.252 755 K C -1.184 175.423 176.600 0.011 0.000 0.933 755 K CA -0.588 55.699 56.287 0.001 0.000 0.792 755 K CB 2.021 34.523 32.500 0.003 0.000 1.185 755 K HN 0.402 nan 8.250 nan 0.000 0.425 756 V N 2.211 122.146 119.914 0.035 0.000 2.529 756 V HA 0.043 4.170 4.120 0.011 0.000 0.292 756 V C 0.575 176.750 176.094 0.135 0.000 1.028 756 V CA 0.377 62.692 62.300 0.025 0.000 1.074 756 V CB 1.021 32.864 31.823 0.033 0.000 0.958 756 V HN 0.852 nan 8.190 nan 0.000 0.481 757 S N 2.366 118.054 115.700 -0.020 0.000 2.993 757 S HA 0.505 4.981 4.470 0.011 0.000 0.281 757 S C -0.285 174.039 174.600 -0.460 0.000 1.033 757 S CA 0.063 58.236 58.200 -0.046 0.000 0.950 757 S CB 0.925 64.165 63.200 0.066 0.000 1.349 757 S HN 1.021 nan 8.310 nan 0.000 0.652 758 D N -0.255 119.994 120.400 -0.251 0.000 3.437 758 D HA -0.124 4.522 4.640 0.011 0.000 0.243 758 D C -1.136 174.872 176.300 -0.486 0.000 1.104 758 D CA 0.739 54.594 54.000 -0.240 0.000 1.009 758 D CB -1.475 39.255 40.800 -0.117 0.000 0.937 758 D HN 0.285 nan 8.370 nan 0.000 0.417 783 P HA 0.218 nan 4.420 nan 0.000 0.263 783 P C 1.008 178.508 177.300 0.333 0.000 1.601 783 P CA -0.274 62.986 63.100 0.267 0.000 1.161 783 P CB 0.338 32.176 31.700 0.231 0.000 1.730 784 I N 3.176 123.864 120.570 0.195 0.000 2.113 784 I HA -0.267 3.909 4.170 0.011 0.000 0.242 784 I C 2.392 178.520 176.117 0.018 0.000 1.064 784 I CA 1.835 63.172 61.300 0.062 0.000 1.320 784 I CB -0.938 37.047 38.000 -0.025 0.000 1.028 784 I HN 0.421 nan 8.210 nan 0.000 0.406 785 R N -0.442 120.057 120.500 -0.001 0.000 2.316 785 R HA -0.129 4.217 4.340 0.011 0.000 0.202 785 R C 1.527 177.693 176.300 -0.225 0.000 1.029 785 R CA 0.733 56.668 56.100 -0.274 0.000 1.018 785 R CB -0.440 29.583 30.300 -0.462 0.000 0.888 785 R HN 0.452 nan 8.270 nan 0.000 0.471 786 W N 1.559 122.951 121.300 0.153 0.000 3.103 786 W HA 0.229 4.909 4.660 0.033 0.000 0.325 786 W C -0.302 176.388 176.519 0.286 0.000 1.170 786 W CA -0.330 57.162 57.345 0.244 0.000 1.712 786 W CB 0.715 30.289 29.460 0.190 0.000 1.068 786 W HN -0.109 nan 8.180 nan 0.000 0.592 787 T N 1.323 116.042 114.554 0.274 0.000 2.795 787 T HA 0.527 4.883 4.350 0.011 0.000 0.282 787 T C 0.339 174.782 174.700 -0.428 0.000 0.980 787 T CA -0.372 61.769 62.100 0.069 0.000 1.012 787 T CB 2.112 71.036 68.868 0.094 0.000 0.936 787 T HN -0.036 nan 8.240 nan 0.000 0.457 788 A N 5.291 127.742 122.820 -0.616 0.000 2.520 788 A HA 0.324 4.650 4.320 0.011 0.000 0.235 788 A C -0.826 176.233 177.584 -0.875 0.000 1.065 788 A CA -1.014 50.317 52.037 -1.177 0.000 0.764 788 A CB -0.091 18.595 19.000 -0.523 0.000 1.002 788 A HN 0.563 nan 8.150 nan 0.000 0.502 789 P HA -0.201 nan 4.420 nan 0.000 0.216 789 P C 1.128 178.151 177.300 -0.461 0.000 1.150 789 P CA 1.607 64.352 63.100 -0.591 0.000 0.837 789 P CB 0.048 31.462 31.700 -0.477 0.000 0.786 790 E N 0.675 120.658 120.200 -0.362 0.000 2.208 790 E HA -0.095 4.262 4.350 0.011 0.000 0.193 790 E C 1.833 178.253 176.600 -0.299 0.000 0.988 790 E CA 1.353 57.622 56.400 -0.218 0.000 0.828 790 E CB -1.077 28.628 29.700 0.008 0.000 0.763 790 E HN 0.165 nan 8.360 nan 0.000 0.478 791 A N 1.508 124.053 122.820 -0.458 0.000 1.930 791 A HA 0.054 4.381 4.320 0.011 0.000 0.215 791 A C 2.381 179.621 177.584 -0.572 0.000 1.176 791 A CA 0.856 52.446 52.037 -0.746 0.000 0.632 791 A CB -0.503 17.821 19.000 -1.127 0.000 0.819 791 A HN 0.217 nan 8.150 nan 0.000 0.445 792 I N -0.202 120.110 120.570 -0.430 0.000 2.142 792 I HA -0.263 3.913 4.170 0.011 0.000 0.240 792 I C 2.967 178.882 176.117 -0.337 0.000 1.078 792 I CA 1.194 62.312 61.300 -0.304 0.000 1.343 792 I CB -0.292 37.533 38.000 -0.292 0.000 1.046 792 I HN 0.342 nan 8.210 nan 0.000 0.405 793 A N 0.307 122.812 122.820 -0.525 0.000 1.872 793 A HA -0.084 4.242 4.320 0.011 0.000 0.214 793 A C 1.805 178.953 177.584 -0.726 0.000 1.187 793 A CA 1.474 53.038 52.037 -0.789 0.000 0.614 793 A CB -0.640 17.545 19.000 -1.358 0.000 0.826 793 A HN 0.470 nan 8.150 nan 0.000 0.442 794 F N -2.179 117.694 119.950 -0.129 0.000 2.706 794 F HA 0.300 4.834 4.527 0.012 0.000 0.313 794 F C 0.677 176.424 175.800 -0.088 0.000 1.096 794 F CA -0.546 57.397 58.000 -0.095 0.000 1.219 794 F CB 0.691 39.637 39.000 -0.091 0.000 1.051 794 F HN -0.045 nan 8.300 nan 0.000 0.568 795 R N 0.144 120.627 120.500 -0.029 0.000 3.758 795 R HA -0.189 4.157 4.340 0.011 0.000 0.299 795 R C -0.131 176.165 176.300 -0.006 0.000 1.182 795 R CA 0.423 56.526 56.100 0.004 0.000 0.809 795 R CB -2.461 27.933 30.300 0.156 0.000 1.249 795 R HN 0.128 nan 8.270 nan 0.000 0.497 796 K N 0.954 121.274 120.400 -0.134 0.000 2.231 796 K HA 0.387 4.714 4.320 0.011 0.000 0.275 796 K C -0.590 175.876 176.600 -0.224 0.000 1.105 796 K CA -0.096 56.151 56.287 -0.065 0.000 0.931 796 K CB -0.295 32.211 32.500 0.010 0.000 1.296 796 K HN 0.173 nan 8.250 nan 0.000 0.446 797 F N 2.429 122.398 119.950 0.033 0.000 2.411 797 F HA 0.443 4.993 4.527 0.039 0.000 0.352 797 F C 1.106 176.927 175.800 0.035 0.000 1.123 797 F CA -0.249 57.770 58.000 0.032 0.000 1.044 797 F CB 2.151 41.162 39.000 0.018 0.000 1.135 797 F HN 0.644 nan 8.300 nan 0.000 0.461 798 T N -1.752 112.922 114.554 0.199 0.000 2.841 798 T HA 0.271 4.627 4.350 0.011 0.000 0.296 798 T C 0.676 175.485 174.700 0.181 0.000 1.166 798 T CA -0.768 61.421 62.100 0.147 0.000 1.007 798 T CB 1.480 70.406 68.868 0.096 0.000 1.253 798 T HN 0.247 nan 8.240 nan 0.000 0.511 799 S N 0.153 115.954 115.700 0.169 0.000 2.440 799 S HA -0.032 4.444 4.470 0.011 0.000 0.238 799 S C 2.273 177.002 174.600 0.215 0.000 1.010 799 S CA 1.140 59.486 58.200 0.243 0.000 0.972 799 S CB -0.813 62.530 63.200 0.238 0.000 0.774 799 S HN 0.889 nan 8.310 nan 0.000 0.501 800 A N 1.651 124.549 122.820 0.130 0.000 1.968 800 A HA -0.042 4.284 4.320 0.011 0.000 0.217 800 A C 2.308 179.990 177.584 0.163 0.000 1.169 800 A CA 1.549 53.641 52.037 0.091 0.000 0.638 800 A CB -0.695 18.345 19.000 0.066 0.000 0.812 800 A HN 0.603 nan 8.150 nan 0.000 0.446 801 S N 0.144 115.949 115.700 0.175 0.000 2.406 801 S HA -0.140 4.336 4.470 0.011 0.000 0.228 801 S C 1.282 176.088 174.600 0.342 0.000 1.020 801 S CA 1.224 59.546 58.200 0.203 0.000 0.965 801 S CB -0.403 62.840 63.200 0.071 0.000 0.798 801 S HN 0.466 nan 8.310 nan 0.000 0.488 802 D N 2.425 123.044 120.400 0.366 0.000 2.178 802 D HA 0.101 4.747 4.640 0.011 0.000 0.202 802 D C 2.183 178.813 176.300 0.551 0.000 0.974 802 D CA 1.265 55.547 54.000 0.470 0.000 0.841 802 D CB -0.554 40.548 40.800 0.503 0.000 0.953 802 D HN 0.552 nan 8.370 nan 0.000 0.478 803 A N 0.841 123.850 122.820 0.315 0.000 1.930 803 A HA -0.167 4.160 4.320 0.011 0.000 0.217 803 A C 2.113 179.866 177.584 0.282 0.000 1.175 803 A CA 0.974 53.035 52.037 0.040 0.000 0.627 803 A CB -1.044 17.774 19.000 -0.303 0.000 0.815 803 A HN 0.397 nan 8.150 nan 0.000 0.443 804 W N 1.734 123.153 121.300 0.198 0.000 2.333 804 W HA -0.203 4.461 4.660 0.005 0.000 0.316 804 W C 2.117 178.883 176.519 0.411 0.000 1.215 804 W CA 2.302 59.839 57.345 0.320 0.000 1.278 804 W CB -0.843 28.772 29.460 0.257 0.000 1.154 804 W HN 0.409 nan 8.180 nan 0.000 0.486 805 S N 0.019 116.158 115.700 0.733 0.000 2.370 805 S HA -0.302 4.175 4.470 0.011 0.000 0.226 805 S C 1.512 176.409 174.600 0.495 0.000 1.033 805 S CA 1.800 60.381 58.200 0.635 0.000 1.011 805 S CB -1.289 62.232 63.200 0.535 0.000 0.852 805 S HN 0.444 nan 8.310 nan 0.000 0.457 806 Y N 2.601 123.119 120.300 0.363 0.000 2.165 806 Y HA -0.115 4.437 4.550 0.004 0.000 0.286 806 Y C 2.424 178.431 175.900 0.178 0.000 1.155 806 Y CA 1.268 59.538 58.100 0.284 0.000 1.164 806 Y CB -0.998 37.697 38.460 0.393 0.000 0.978 806 Y HN 0.218 nan 8.280 nan 0.000 0.513 807 G N 0.837 109.704 108.800 0.111 0.000 2.442 807 G HA2 -0.254 3.712 3.960 0.011 0.000 0.219 807 G HA3 -0.254 3.712 3.960 0.011 0.000 0.219 807 G C 1.562 176.545 174.900 0.138 0.000 1.141 807 G CA 1.275 46.250 45.100 -0.208 0.000 0.763 807 G HN 0.421 nan 8.290 nan 0.000 0.554 808 I N 0.920 121.754 120.570 0.441 0.000 2.226 808 I HA -0.106 4.071 4.170 0.011 0.000 0.245 808 I C 2.942 179.238 176.117 0.297 0.000 1.100 808 I CA 0.712 62.236 61.300 0.374 0.000 1.374 808 I CB -1.154 36.963 38.000 0.195 0.000 1.057 808 I HN 0.043 nan 8.210 nan 0.000 0.413 809 V N 0.801 120.833 119.914 0.197 0.000 2.343 809 V HA -0.291 3.836 4.120 0.011 0.000 0.247 809 V C 2.661 178.712 176.094 -0.071 0.000 1.051 809 V CA 1.595 63.940 62.300 0.075 0.000 1.036 809 V CB -0.569 31.228 31.823 -0.044 0.000 0.654 809 V HN 0.337 nan 8.190 nan 0.000 0.451 810 M N -1.572 117.877 119.600 -0.251 0.000 2.082 810 M HA -0.276 4.211 4.480 0.011 0.000 0.258 810 M C 2.088 178.368 176.300 -0.033 0.000 1.069 810 M CA 2.568 57.739 55.300 -0.215 0.000 1.102 810 M CB -0.536 31.899 32.600 -0.274 0.000 1.336 810 M HN 0.556 nan 8.290 nan 0.000 0.404 811 W N 1.589 122.845 121.300 -0.074 0.000 2.358 811 W HA -0.163 4.503 4.660 0.010 0.000 0.303 811 W C 2.085 178.569 176.519 -0.058 0.000 1.208 811 W CA 1.657 58.993 57.345 -0.016 0.000 1.274 811 W CB -0.059 29.451 29.460 0.084 0.000 1.138 811 W HN 0.202 nan 8.180 nan 0.000 0.515 812 E N -0.391 119.967 120.200 0.262 0.000 2.058 812 E HA -0.262 4.094 4.350 0.011 0.000 0.194 812 E C 2.071 178.614 176.600 -0.094 0.000 0.997 812 E CA 1.950 58.424 56.400 0.123 0.000 0.801 812 E CB -0.641 29.203 29.700 0.241 0.000 0.746 812 E HN 0.167 nan 8.360 nan 0.000 0.450 813 V N 1.188 121.033 119.914 -0.115 0.000 2.307 813 V HA -0.249 3.877 4.120 0.011 0.000 0.245 813 V C 2.200 178.052 176.094 -0.404 0.000 1.045 813 V CA 1.404 63.575 62.300 -0.214 0.000 1.024 813 V CB -0.282 31.443 31.823 -0.164 0.000 0.651 813 V HN 0.328 nan 8.190 nan 0.000 0.449 814 M N 0.646 120.033 119.600 -0.355 0.000 2.394 814 M HA -0.026 4.460 4.480 0.011 0.000 0.264 814 M C 2.154 178.209 176.300 -0.407 0.000 1.073 814 M CA 1.621 56.693 55.300 -0.380 0.000 1.111 814 M CB -1.349 31.095 32.600 -0.259 0.000 1.401 814 M HN 0.604 nan 8.290 nan 0.000 0.448 815 S N -1.163 114.240 115.700 -0.494 0.000 2.605 815 S HA 0.078 4.554 4.470 0.011 0.000 0.217 815 S C 0.493 175.059 174.600 -0.056 0.000 0.958 815 S CA -0.512 57.446 58.200 -0.404 0.000 0.919 815 S CB -0.830 61.826 63.200 -0.907 0.000 0.780 815 S HN 0.389 nan 8.310 nan 0.000 0.507 816 F N 1.446 121.311 119.950 -0.141 0.000 3.027 816 F HA -0.117 4.417 4.527 0.012 0.000 0.276 816 F C 1.315 177.092 175.800 -0.038 0.000 0.967 816 F CA 0.801 58.762 58.000 -0.065 0.000 0.929 816 F CB -1.817 37.139 39.000 -0.073 0.000 0.873 816 F HN 0.591 nan 8.300 nan 0.000 0.787 817 G N -0.384 108.450 108.800 0.057 0.000 2.149 817 G HA2 -0.229 3.737 3.960 0.011 0.000 0.235 817 G HA3 -0.229 3.737 3.960 0.011 0.000 0.235 817 G C -0.034 174.934 174.900 0.113 0.000 1.018 817 G CA 0.047 45.209 45.100 0.103 0.000 0.728 817 G HN 0.619 nan 8.290 nan 0.000 0.508 818 E N 0.144 120.380 120.200 0.060 0.000 2.390 818 E HA 0.458 4.815 4.350 0.011 0.000 0.261 818 E C 0.914 177.622 176.600 0.181 0.000 1.076 818 E CA -0.745 55.716 56.400 0.101 0.000 0.905 818 E CB 0.332 30.054 29.700 0.037 0.000 0.984 818 E HN 0.423 nan 8.360 nan 0.000 0.427 819 R N 4.070 124.644 120.500 0.122 0.000 2.370 819 R HA 0.198 4.545 4.340 0.011 0.000 0.309 819 R C -2.092 174.089 176.300 -0.199 0.000 1.059 819 R CA -1.576 54.562 56.100 0.064 0.000 0.981 819 R CB 0.238 30.590 30.300 0.086 0.000 0.972 819 R HN 0.362 nan 8.270 nan 0.000 0.437 820 P HA -0.046 nan 4.420 nan 0.000 0.264 820 P C -1.100 175.788 177.300 -0.686 0.000 1.193 820 P CA 0.444 62.989 63.100 -0.926 0.000 0.763 820 P CB 0.107 31.270 31.700 -0.895 0.000 0.810 821 Y N 0.208 119.948 120.300 -0.934 0.000 4.490 821 Y HA -0.323 4.230 4.550 0.006 0.000 0.233 821 Y C 1.376 177.267 175.900 -0.015 0.000 1.101 821 Y CA 0.680 58.548 58.100 -0.387 0.000 2.010 821 Y CB -2.908 35.368 38.460 -0.306 0.000 1.622 821 Y HN 0.471 nan 8.280 nan 0.000 0.675 822 W N -1.393 119.921 121.300 0.022 0.000 2.172 822 W HA -0.482 4.190 4.660 0.020 0.000 0.298 822 W C 1.689 178.237 176.519 0.049 0.000 1.275 822 W CA 2.346 59.730 57.345 0.066 0.000 1.195 822 W CB -1.548 27.956 29.460 0.072 0.000 0.888 822 W HN 0.363 nan 8.180 nan 0.000 0.532 823 D N 1.656 122.248 120.400 0.320 0.000 2.340 823 D HA 0.383 5.029 4.640 0.011 0.000 0.217 823 D C 0.816 177.176 176.300 0.101 0.000 1.081 823 D CA 0.397 54.496 54.000 0.164 0.000 0.842 823 D CB -0.226 40.649 40.800 0.124 0.000 0.934 823 D HN 0.128 nan 8.370 nan 0.000 0.511 824 M N 1.707 121.373 119.600 0.109 0.000 2.250 824 M HA 0.174 4.661 4.480 0.011 0.000 0.337 824 M C 1.219 177.513 176.300 -0.010 0.000 1.161 824 M CA -0.111 55.203 55.300 0.025 0.000 1.088 824 M CB 1.062 33.660 32.600 -0.003 0.000 1.639 824 M HN 0.348 nan 8.290 nan 0.000 0.447 825 S N 2.078 117.756 115.700 -0.037 0.000 2.608 825 S HA 0.159 4.635 4.470 0.011 0.000 0.261 825 S C 0.797 175.344 174.600 -0.089 0.000 1.314 825 S CA -0.769 57.404 58.200 -0.044 0.000 0.992 825 S CB 0.651 63.828 63.200 -0.040 0.000 0.935 825 S HN 0.689 nan 8.310 nan 0.000 0.564 826 N N 0.931 119.585 118.700 -0.077 0.000 2.069 826 N HA -0.148 4.599 4.740 0.011 0.000 0.191 826 N C 1.763 177.193 175.510 -0.133 0.000 1.031 826 N CA 1.684 54.670 53.050 -0.107 0.000 0.852 826 N CB -0.814 37.636 38.487 -0.060 0.000 1.018 826 N HN 0.786 nan 8.380 nan 0.000 0.423 827 Q N 0.978 120.718 119.800 -0.100 0.000 2.119 827 Q HA -0.079 4.267 4.340 0.011 0.000 0.201 827 Q C 0.984 176.912 176.000 -0.120 0.000 0.972 827 Q CA 1.442 57.184 55.803 -0.102 0.000 0.847 827 Q CB -0.316 28.378 28.738 -0.073 0.000 0.903 827 Q HN 0.243 nan 8.270 nan 0.000 0.433 828 D N -1.026 119.303 120.400 -0.118 0.000 2.144 828 D HA -0.120 4.527 4.640 0.011 0.000 0.199 828 D C 1.779 177.964 176.300 -0.193 0.000 0.984 828 D CA 1.109 55.030 54.000 -0.132 0.000 0.834 828 D CB -0.014 40.718 40.800 -0.113 0.000 0.955 828 D HN 0.159 nan 8.370 nan 0.000 0.465 829 V N 0.929 120.687 119.914 -0.260 0.000 2.358 829 V HA -0.200 3.926 4.120 0.011 0.000 0.246 829 V C 2.492 178.388 176.094 -0.330 0.000 1.047 829 V CA 1.016 63.057 62.300 -0.431 0.000 1.035 829 V CB -0.307 31.117 31.823 -0.663 0.000 0.658 829 V HN 0.177 nan 8.190 nan 0.000 0.452 830 I N 0.651 121.071 120.570 -0.250 0.000 2.208 830 I HA -0.241 3.935 4.170 0.011 0.000 0.245 830 I C 2.339 178.366 176.117 -0.151 0.000 1.097 830 I CA 1.549 62.727 61.300 -0.203 0.000 1.363 830 I CB -0.480 37.415 38.000 -0.175 0.000 1.051 830 I HN 0.366 nan 8.210 nan 0.000 0.413 831 N N 0.974 119.597 118.700 -0.129 0.000 2.171 831 N HA -0.072 4.674 4.740 0.011 0.000 0.184 831 N C 1.918 177.390 175.510 -0.063 0.000 1.021 831 N CA 1.495 54.491 53.050 -0.089 0.000 0.854 831 N CB -0.433 38.005 38.487 -0.081 0.000 0.994 831 N HN 0.339 nan 8.380 nan 0.000 0.426 832 A N 1.685 124.456 122.820 -0.081 0.000 1.902 832 A HA -0.084 4.242 4.320 0.011 0.000 0.217 832 A C 2.123 179.762 177.584 0.092 0.000 1.181 832 A CA 0.936 52.960 52.037 -0.021 0.000 0.623 832 A CB -0.452 18.468 19.000 -0.132 0.000 0.818 832 A HN 0.092 nan 8.150 nan 0.000 0.443 833 I N -0.070 120.527 120.570 0.045 0.000 2.226 833 I HA -0.160 4.016 4.170 0.011 0.000 0.245 833 I C 2.604 178.760 176.117 0.065 0.000 1.100 833 I CA 1.735 63.091 61.300 0.094 0.000 1.374 833 I CB -1.559 36.465 38.000 0.039 0.000 1.057 833 I HN 0.514 nan 8.210 nan 0.000 0.413 834 E N 0.499 120.698 120.200 -0.002 0.000 2.153 834 E HA -0.194 4.162 4.350 0.011 0.000 0.194 834 E C 1.636 178.251 176.600 0.024 0.000 0.988 834 E CA 0.917 57.312 56.400 -0.008 0.000 0.811 834 E CB -0.203 29.469 29.700 -0.048 0.000 0.746 834 E HN 0.514 nan 8.360 nan 0.000 0.466 835 Q N -0.029 119.793 119.800 0.037 0.000 2.212 835 Q HA 0.166 4.512 4.340 0.011 0.000 0.213 835 Q C -0.271 175.782 176.000 0.089 0.000 0.874 835 Q CA 0.586 56.420 55.803 0.052 0.000 0.965 835 Q CB 0.577 29.337 28.738 0.038 0.000 1.074 835 Q HN 0.521 nan 8.270 nan 0.000 0.473 836 D N -1.370 119.093 120.400 0.104 0.000 2.981 836 D HA -0.233 4.414 4.640 0.011 0.000 0.203 836 D C -0.167 176.208 176.300 0.123 0.000 1.049 836 D CA 0.502 54.566 54.000 0.107 0.000 1.003 836 D CB -1.562 39.287 40.800 0.080 0.000 1.085 836 D HN 0.430 nan 8.370 nan 0.000 0.432 837 Y N 2.092 122.421 120.300 0.047 0.000 2.411 837 Y HA 0.318 4.873 4.550 0.007 0.000 0.333 837 Y C 0.512 176.437 175.900 0.042 0.000 1.186 837 Y CA 0.397 58.528 58.100 0.050 0.000 1.381 837 Y CB 0.539 39.028 38.460 0.048 0.000 1.273 837 Y HN -0.168 nan 8.280 nan 0.000 0.546 838 R N 5.707 125.750 120.500 -0.762 0.000 2.725 838 R HA 0.385 4.731 4.340 0.011 0.000 0.277 838 R C -1.291 174.473 176.300 -0.892 0.000 0.987 838 R CA -1.215 54.518 56.100 -0.612 0.000 0.901 838 R CB 1.598 31.797 30.300 -0.168 0.000 1.207 838 R HN 0.826 nan 8.270 nan 0.000 0.463 839 L N 4.225 124.997 121.223 -0.751 0.000 2.485 839 L HA 0.139 4.485 4.340 0.011 0.000 0.275 839 L C -1.519 175.398 176.870 0.079 0.000 1.207 839 L CA -0.966 53.561 54.840 -0.521 0.000 0.855 839 L CB 0.189 41.545 42.059 -1.172 0.000 1.114 839 L HN 0.268 nan 8.230 nan 0.000 0.485 840 P HA 0.241 nan 4.420 nan 0.000 0.276 840 P C -2.706 174.688 177.300 0.156 0.000 1.261 840 P CA -1.920 61.293 63.100 0.188 0.000 0.800 840 P CB 0.043 31.864 31.700 0.202 0.000 1.066 841 P HA 0.226 nan 4.420 nan 0.000 0.267 841 P C -2.385 174.893 177.300 -0.036 0.000 1.205 841 P CA -1.143 61.758 63.100 -0.332 0.000 0.765 841 P CB -1.164 30.256 31.700 -0.467 0.000 0.828 842 P HA 0.148 nan 4.420 nan 0.000 0.269 842 P C -2.303 174.955 177.300 -0.070 0.000 1.217 842 P CA -0.966 62.035 63.100 -0.165 0.000 0.783 842 P CB -1.225 30.221 31.700 -0.424 0.000 0.898 843 P HA -0.052 nan 4.420 nan 0.000 0.264 843 P C -0.054 177.244 177.300 -0.003 0.000 1.183 843 P CA 0.870 63.967 63.100 -0.004 0.000 0.763 843 P CB 0.019 31.726 31.700 0.012 0.000 0.807 844 D N -1.677 118.722 120.400 -0.002 0.000 3.046 844 D HA -0.186 4.460 4.640 0.011 0.000 0.210 844 D C 0.099 176.399 176.300 -0.001 0.000 1.124 844 D CA 0.609 54.613 54.000 0.007 0.000 0.986 844 D CB -1.749 39.069 40.800 0.029 0.000 1.118 844 D HN 0.427 nan 8.370 nan 0.000 0.416 845 C N 2.247 121.533 119.300 -0.023 0.000 2.629 845 C HA 0.304 4.771 4.460 0.011 0.000 0.410 845 C C -1.829 173.155 174.990 -0.010 0.000 1.339 845 C CA -1.265 57.735 59.018 -0.030 0.000 1.810 845 C CB -0.155 27.552 27.740 -0.054 0.000 2.549 845 C HN 0.015 nan 8.230 nan 0.000 0.589 846 P HA 0.062 nan 4.420 nan 0.000 0.264 846 P C 0.870 178.184 177.300 0.023 0.000 1.183 846 P CA 0.568 63.672 63.100 0.007 0.000 0.763 846 P CB 0.475 32.177 31.700 0.004 0.000 0.807 847 T N 0.949 115.519 114.554 0.027 0.000 2.759 847 T HA -0.170 4.186 4.350 0.011 0.000 0.269 847 T C 1.813 176.540 174.700 0.045 0.000 1.042 847 T CA 2.118 64.249 62.100 0.051 0.000 1.140 847 T CB -0.575 68.315 68.868 0.036 0.000 0.864 847 T HN 0.597 nan 8.240 nan 0.000 0.455 848 S N 1.552 117.262 115.700 0.016 0.000 2.399 848 S HA 0.000 4.477 4.470 0.011 0.000 0.231 848 S C 2.042 176.630 174.600 -0.020 0.000 1.022 848 S CA 0.775 58.972 58.200 -0.004 0.000 0.983 848 S CB -0.713 62.484 63.200 -0.006 0.000 0.803 848 S HN 0.443 nan 8.310 nan 0.000 0.480 849 L N 0.580 121.798 121.223 -0.007 0.000 2.072 849 L HA -0.028 4.318 4.340 0.011 0.000 0.205 849 L C 3.015 179.857 176.870 -0.047 0.000 1.079 849 L CA 1.618 56.441 54.840 -0.029 0.000 0.752 849 L CB -0.735 41.311 42.059 -0.022 0.000 0.906 849 L HN 0.486 nan 8.230 nan 0.000 0.436 850 H N -0.162 118.857 119.070 -0.086 0.000 2.421 850 H HA -0.205 4.357 4.556 0.010 0.000 0.298 850 H C 2.217 177.458 175.328 -0.144 0.000 1.087 850 H CA 1.693 57.684 56.048 -0.095 0.000 1.330 850 H CB 0.477 30.226 29.762 -0.022 0.000 1.388 850 H HN 0.261 nan 8.280 nan 0.000 0.526 851 Q N 0.751 120.456 119.800 -0.158 0.000 2.119 851 Q HA -0.096 4.250 4.340 0.011 0.000 0.201 851 Q C 2.355 178.196 176.000 -0.264 0.000 0.972 851 Q CA 0.956 56.635 55.803 -0.206 0.000 0.847 851 Q CB -0.439 28.246 28.738 -0.089 0.000 0.903 851 Q HN 0.413 nan 8.270 nan 0.000 0.433 852 L N -0.337 120.751 121.223 -0.224 0.000 2.046 852 L HA -0.100 4.247 4.340 0.011 0.000 0.208 852 L C 1.995 178.618 176.870 -0.411 0.000 1.077 852 L CA 1.824 56.524 54.840 -0.233 0.000 0.747 852 L CB -0.492 41.488 42.059 -0.131 0.000 0.896 852 L HN 0.346 nan 8.230 nan 0.000 0.432 853 M N -1.435 117.812 119.600 -0.589 0.000 2.080 853 M HA -0.260 4.227 4.480 0.011 0.000 0.260 853 M C 2.192 177.633 176.300 -1.432 0.000 1.068 853 M CA 1.847 56.448 55.300 -1.166 0.000 1.109 853 M CB -0.546 31.280 32.600 -1.291 0.000 1.342 853 M HN 0.241 nan 8.290 nan 0.000 0.405 854 L N -0.092 120.585 121.223 -0.910 0.000 2.079 854 L HA -0.258 4.088 4.340 0.011 0.000 0.210 854 L C 2.027 178.694 176.870 -0.339 0.000 1.081 854 L CA 1.014 55.559 54.840 -0.492 0.000 0.752 854 L CB -0.933 40.922 42.059 -0.340 0.000 0.896 854 L HN 0.309 nan 8.230 nan 0.000 0.433 855 D N -0.339 119.862 120.400 -0.333 0.000 2.097 855 D HA -0.172 4.475 4.640 0.011 0.000 0.195 855 D C 2.248 178.419 176.300 -0.215 0.000 0.989 855 D CA 1.395 55.267 54.000 -0.214 0.000 0.827 855 D CB -0.459 40.231 40.800 -0.184 0.000 0.966 855 D HN 0.369 nan 8.370 nan 0.000 0.456 856 C N 0.250 119.335 119.300 -0.358 0.000 2.419 856 C HA -0.126 4.340 4.460 0.011 0.000 0.281 856 C C 1.600 176.446 174.990 -0.240 0.000 1.336 856 C CA -0.016 58.812 59.018 -0.317 0.000 1.770 856 C CB -0.957 26.522 27.740 -0.436 0.000 1.929 856 C HN 0.438 nan 8.230 nan 0.000 0.509 857 W N 0.841 121.875 121.300 -0.444 0.000 3.194 857 W HA 0.317 4.980 4.660 0.004 0.000 0.408 857 W C 0.560 176.949 176.519 -0.218 0.000 1.072 857 W CA -0.819 56.022 57.345 -0.840 0.000 1.953 857 W CB -1.316 27.509 29.460 -1.058 0.000 1.091 857 W HN 0.478 nan 8.180 nan 0.000 0.699 858 Q N 0.629 120.519 119.800 0.150 0.000 2.337 858 Q HA -0.030 4.316 4.340 0.011 0.000 0.270 858 Q C 1.795 177.996 176.000 0.335 0.000 1.002 858 Q CA 0.300 56.217 55.803 0.190 0.000 0.888 858 Q CB 1.776 30.572 28.738 0.096 0.000 1.222 858 Q HN -0.170 nan 8.270 nan 0.000 0.400 859 K N 2.332 122.894 120.400 0.270 0.000 2.057 859 K HA -0.139 4.187 4.320 0.011 0.000 0.207 859 K C 0.240 176.932 176.600 0.153 0.000 1.049 859 K CA 1.585 58.010 56.287 0.230 0.000 0.931 859 K CB -0.217 32.372 32.500 0.148 0.000 0.714 859 K HN 0.783 nan 8.250 nan 0.000 0.440 860 D N 0.595 121.066 120.400 0.119 0.000 2.363 860 D HA 0.006 4.653 4.640 0.011 0.000 0.263 860 D C 1.364 177.721 176.300 0.094 0.000 1.258 860 D CA -0.097 53.954 54.000 0.085 0.000 0.907 860 D CB 0.786 41.622 40.800 0.060 0.000 1.107 860 D HN 0.479 nan 8.370 nan 0.000 0.495 861 R N 3.216 123.767 120.500 0.085 0.000 2.152 861 R HA -0.128 4.219 4.340 0.011 0.000 0.232 861 R C 0.936 177.270 176.300 0.056 0.000 1.117 861 R CA 1.295 57.448 56.100 0.088 0.000 0.981 861 R CB -0.427 29.915 30.300 0.069 0.000 0.870 861 R HN 0.344 nan 8.270 nan 0.000 0.451 862 N N 0.884 119.608 118.700 0.039 0.000 2.381 862 N HA -0.061 4.686 4.740 0.011 0.000 0.182 862 N C 1.566 177.084 175.510 0.014 0.000 1.025 862 N CA 0.879 53.942 53.050 0.022 0.000 0.888 862 N CB 0.023 38.520 38.487 0.017 0.000 0.965 862 N HN 0.396 nan 8.380 nan 0.000 0.438 863 A N 0.945 123.779 122.820 0.024 0.000 2.123 863 A HA 0.065 4.391 4.320 0.011 0.000 0.214 863 A C 0.869 178.451 177.584 -0.003 0.000 1.152 863 A CA 0.183 52.227 52.037 0.012 0.000 0.728 863 A CB 0.070 19.085 19.000 0.024 0.000 0.814 863 A HN 0.158 nan 8.150 nan 0.000 0.464 864 R N 0.985 121.487 120.500 0.004 0.000 2.594 864 R HA 0.279 4.626 4.340 0.011 0.000 0.272 864 R C -2.424 173.828 176.300 -0.080 0.000 1.074 864 R CA -1.614 54.468 56.100 -0.029 0.000 1.105 864 R CB -0.007 30.297 30.300 0.007 0.000 1.008 864 R HN 0.213 nan 8.270 nan 0.000 0.472 865 P HA 0.035 nan 4.420 nan 0.000 0.268 865 P C -0.677 176.486 177.300 -0.229 0.000 1.205 865 P CA 0.112 63.123 63.100 -0.149 0.000 0.771 865 P CB 0.685 32.289 31.700 -0.160 0.000 0.858 866 R N 1.284 121.677 120.500 -0.179 0.000 2.637 866 R HA 0.252 4.599 4.340 0.011 0.000 0.269 866 R C 1.371 177.525 176.300 -0.243 0.000 1.089 866 R CA -0.376 55.602 56.100 -0.204 0.000 1.177 866 R CB -0.024 30.235 30.300 -0.067 0.000 1.091 866 R HN 0.390 nan 8.270 nan 0.000 0.540 867 F N 1.210 121.119 119.950 -0.069 0.000 2.216 867 F HA -0.070 4.459 4.527 0.003 0.000 0.300 867 F C -0.701 175.039 175.800 -0.100 0.000 1.085 867 F CA 0.951 58.877 58.000 -0.123 0.000 1.326 867 F CB -0.759 38.166 39.000 -0.124 0.000 1.027 867 F HN 0.466 nan 8.300 nan 0.000 0.497 868 P HA -0.186 nan 4.420 nan 0.000 0.216 868 P C 1.093 178.399 177.300 0.010 0.000 1.150 868 P CA 1.614 64.743 63.100 0.048 0.000 0.837 868 P CB -0.085 31.638 31.700 0.039 0.000 0.786 869 Q N -0.917 118.871 119.800 -0.020 0.000 2.167 869 Q HA -0.075 4.271 4.340 0.011 0.000 0.202 869 Q C 2.067 178.037 176.000 -0.049 0.000 0.970 869 Q CA 1.040 56.820 55.803 -0.038 0.000 0.855 869 Q CB -0.678 28.026 28.738 -0.056 0.000 0.911 869 Q HN 0.110 nan 8.270 nan 0.000 0.438 870 V N 0.225 120.093 119.914 -0.076 0.000 2.295 870 V HA -0.237 3.889 4.120 0.011 0.000 0.246 870 V C 2.202 178.275 176.094 -0.035 0.000 1.049 870 V CA 1.490 63.739 62.300 -0.086 0.000 1.024 870 V CB -0.457 31.252 31.823 -0.189 0.000 0.648 870 V HN 0.188 nan 8.190 nan 0.000 0.447 871 V N 1.004 120.910 119.914 -0.013 0.000 2.295 871 V HA -0.241 3.886 4.120 0.011 0.000 0.246 871 V C 2.756 178.854 176.094 0.008 0.000 1.049 871 V CA 2.340 64.644 62.300 0.006 0.000 1.024 871 V CB -0.875 30.961 31.823 0.022 0.000 0.648 871 V HN 0.774 nan 8.190 nan 0.000 0.447 872 S N 1.127 116.828 115.700 0.003 0.000 2.382 872 S HA -0.167 4.310 4.470 0.011 0.000 0.228 872 S C 2.116 176.714 174.600 -0.003 0.000 1.027 872 S CA 1.403 59.604 58.200 0.001 0.000 0.991 872 S CB -0.581 62.619 63.200 -0.001 0.000 0.823 872 S HN 0.575 nan 8.310 nan 0.000 0.469 873 A N 2.169 124.983 122.820 -0.010 0.000 1.908 873 A HA 0.088 4.415 4.320 0.011 0.000 0.218 873 A C 2.368 179.952 177.584 -0.000 0.000 1.181 873 A CA 1.600 53.630 52.037 -0.011 0.000 0.627 873 A CB -0.919 18.067 19.000 -0.023 0.000 0.818 873 A HN 0.564 nan 8.150 nan 0.000 0.445 874 L N -0.654 120.576 121.223 0.010 0.000 2.056 874 L HA -0.167 4.180 4.340 0.011 0.000 0.207 874 L C 2.108 178.986 176.870 0.014 0.000 1.078 874 L CA 1.297 56.150 54.840 0.021 0.000 0.749 874 L CB -0.687 41.397 42.059 0.043 0.000 0.901 874 L HN 0.290 nan 8.230 nan 0.000 0.433 875 D N -0.023 120.384 120.400 0.011 0.000 2.123 875 D HA -0.157 4.489 4.640 0.011 0.000 0.196 875 D C 2.361 178.664 176.300 0.005 0.000 0.992 875 D CA 1.072 55.077 54.000 0.008 0.000 0.833 875 D CB -0.016 40.789 40.800 0.008 0.000 0.954 875 D HN 0.091 nan 8.370 nan 0.000 0.455 876 K N 0.121 120.523 120.400 0.003 0.000 2.057 876 K HA -0.045 4.282 4.320 0.011 0.000 0.207 876 K C 2.409 179.010 176.600 0.002 0.000 1.049 876 K CA 0.770 57.058 56.287 0.001 0.000 0.931 876 K CB -0.496 32.003 32.500 -0.002 0.000 0.714 876 K HN 0.337 nan 8.250 nan 0.000 0.440 877 M N -0.325 119.276 119.600 0.002 0.000 2.159 877 M HA -0.035 4.452 4.480 0.011 0.000 0.263 877 M C 2.223 178.526 176.300 0.005 0.000 1.063 877 M CA 1.700 57.002 55.300 0.003 0.000 1.110 877 M CB -0.505 32.097 32.600 0.003 0.000 1.374 877 M HN 0.147 nan 8.290 nan 0.000 0.411 878 I N -0.928 119.646 120.570 0.006 0.000 2.315 878 I HA -0.261 3.915 4.170 0.011 0.000 0.248 878 I C 2.678 178.798 176.117 0.005 0.000 1.117 878 I CA 0.954 62.258 61.300 0.006 0.000 1.404 878 I CB -0.243 37.761 38.000 0.007 0.000 1.071 878 I HN 0.118 nan 8.210 nan 0.000 0.419 879 R N -0.295 120.208 120.500 0.004 0.000 2.153 879 R HA 0.014 4.360 4.340 0.011 0.000 0.218 879 R C 1.189 177.491 176.300 0.003 0.000 1.072 879 R CA 0.648 56.750 56.100 0.003 0.000 0.990 879 R CB -1.163 29.138 30.300 0.003 0.000 0.889 879 R HN 0.503 nan 8.270 nan 0.000 0.452 880 N N 0.464 119.166 118.700 0.003 0.000 2.886 880 N HA 0.176 4.922 4.740 0.011 0.000 0.285 880 N C -2.171 173.342 175.510 0.004 0.000 1.706 880 N CA -1.575 51.477 53.050 0.003 0.000 0.904 880 N CB 1.465 39.953 38.487 0.002 0.000 1.224 880 N HN 0.105 nan 8.380 nan 0.000 0.488 881 P HA -0.080 nan 4.420 nan 0.000 0.225 881 P C 1.147 178.451 177.300 0.007 0.000 1.148 881 P CA 0.588 63.692 63.100 0.007 0.000 0.779 881 P CB 0.258 31.963 31.700 0.009 0.000 0.780 882 A N 1.357 124.180 122.820 0.006 0.000 1.978 882 A HA -0.201 4.125 4.320 0.011 0.000 0.220 882 A C 2.465 180.051 177.584 0.005 0.000 1.170 882 A CA 2.262 54.302 52.037 0.005 0.000 0.636 882 A CB -1.568 17.435 19.000 0.004 0.000 0.810 882 A HN 0.411 nan 8.150 nan 0.000 0.448 883 S N 0.069 115.771 115.700 0.004 0.000 2.400 883 S HA -0.102 4.374 4.470 0.011 0.000 0.232 883 S C 1.500 176.103 174.600 0.004 0.000 1.025 883 S CA 1.500 59.702 58.200 0.003 0.000 0.993 883 S CB -0.679 62.521 63.200 0.001 0.000 0.808 883 S HN 0.471 nan 8.310 nan 0.000 0.478 884 L N 0.263 121.489 121.223 0.005 0.000 2.627 884 L HA 0.207 4.553 4.340 0.011 0.000 0.233 884 L C 2.125 178.999 176.870 0.008 0.000 1.144 884 L CA 0.218 55.061 54.840 0.006 0.000 0.892 884 L CB -0.186 41.878 42.059 0.007 0.000 1.039 884 L HN 0.187 nan 8.230 nan 0.000 0.442 885 K N 0.469 120.873 120.400 0.007 0.000 2.262 885 K HA 0.201 4.527 4.320 0.011 0.000 0.200 885 K C 0.796 177.400 176.600 0.006 0.000 1.049 885 K CA 0.361 56.653 56.287 0.007 0.000 0.979 885 K CB 0.370 32.874 32.500 0.007 0.000 0.773 885 K HN 0.262 nan 8.250 nan 0.000 0.474 886 I N 2.268 122.842 120.570 0.006 0.000 2.517 886 I HA -0.025 4.151 4.170 0.011 0.000 0.285 886 I C 0.223 176.344 176.117 0.006 0.000 1.106 886 I CA -0.127 61.176 61.300 0.006 0.000 1.402 886 I CB 0.629 38.633 38.000 0.007 0.000 1.399 886 I HN -0.290 nan 8.210 nan 0.000 0.535 887 V N 0.000 119.916 119.914 0.004 0.000 2.409 887 V HA 0.000 4.126 4.120 0.011 0.000 0.244 887 V CA 0.000 62.300 62.300 0.001 0.000 1.235 887 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 887 V HN 0.000 nan 8.190 nan 0.000 0.556