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 3hx6_1_A DATA FIRST_RESID 644 DATA SEQUENCE SPATVGKAQY LTYLAQPIEP SGNYSTFAEA QKTRAPRVYV GANDGMLHGF DATA SEQUENCE DTDGNETFAF IPSAVFEKMH XXXXXXXQGG AHQFYVDGSP VVADAFFGGA DATA SEQUENCE WHTVLIGSLR AGGKGLFALD VTDPANIKLL WEIGVDQEPD LGYSFPKPTV DATA SEQUENCE ARLHNGKWAV VTGNGYSSMN DKAALLIIDM ETGAITRKLE VTGRTGVPNG DATA SEQUENCE LSSPRLADNN SDGVADYAYA GDLQGNLWRF DLIAGKVNQD DPFSRANDGP DATA SEQUENCE AVASSFRVSF GGQPLYSAVD SAGAAQAITA APSLVRHPTR KGYIVIFGTG DATA SEQUENCE KYFENADARA DTSRAQTLYG IWDQQTKGEA AGSTPRLTRG NLQQQTLDLQ DATA SEQUENCE ADSTFASTAR TIRIASQNPV NWLNNDGSTK QSGWYLDFMV NGTLKGEMLI DATA SEQUENCE EDMIAIGQVV LLQTITPNXX XXXXXASNWT YGLDPYTGGR TSFTVFDLAR DATA SEQUENCE QGVVDSKSDY SYNKQNVAVS GTEQKGLGGL TLSTNEQGNP EVcSSGEcLT DATA SEQUENCE VNPGP 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 644 S HA 0.000 nan 4.470 nan 0.000 0.327 644 S C 0.000 174.628 174.600 0.047 0.000 1.055 644 S CA 0.000 58.220 58.200 0.034 0.000 1.107 644 S CB 0.000 63.262 63.200 0.103 0.000 0.593 645 P HA 0.308 nan 4.420 nan 0.000 0.239 645 P C -0.223 177.114 177.300 0.060 0.000 1.184 645 P CA 0.987 64.130 63.100 0.071 0.000 0.760 645 P CB -0.073 31.681 31.700 0.090 0.000 0.884 646 A N 0.060 122.916 122.820 0.061 0.000 3.095 646 A HA 0.352 4.582 4.320 -0.151 0.000 0.301 646 A C 0.293 177.949 177.584 0.119 0.000 1.432 646 A CA -0.117 51.969 52.037 0.081 0.000 1.140 646 A CB -0.702 18.352 19.000 0.090 0.000 1.174 646 A HN 0.067 nan 8.150 nan 0.000 0.546 647 T N 0.534 115.135 114.554 0.078 0.000 2.824 647 T HA 0.517 4.776 4.350 -0.151 0.000 0.280 647 T C -0.786 173.963 174.700 0.081 0.000 0.995 647 T CA -0.288 61.853 62.100 0.067 0.000 1.009 647 T CB 0.767 69.645 68.868 0.018 0.000 0.955 647 T HN 0.272 nan 8.240 nan 0.000 0.452 648 V N 5.565 125.546 119.914 0.111 0.000 2.304 648 V HA 0.623 4.653 4.120 -0.151 0.000 0.278 648 V C 0.869 176.983 176.094 0.035 0.000 1.018 648 V CA -0.134 62.219 62.300 0.088 0.000 0.814 648 V CB 0.667 32.585 31.823 0.158 0.000 1.021 648 V HN 1.114 nan 8.190 nan 0.000 0.440 649 G N 4.392 113.191 108.800 -0.002 0.000 2.474 649 G HA2 0.273 4.142 3.960 -0.151 0.000 0.205 649 G HA3 0.273 4.142 3.960 -0.151 0.000 0.205 649 G C 0.256 175.118 174.900 -0.063 0.000 1.934 649 G CA -0.244 44.838 45.100 -0.029 0.000 0.713 649 G HN 0.467 nan 8.290 nan 0.000 0.773 650 K N 0.547 120.911 120.400 -0.061 0.000 2.117 650 K HA 0.609 4.839 4.320 -0.151 0.000 0.240 650 K C 0.150 176.697 176.600 -0.088 0.000 1.031 650 K CA -0.304 55.929 56.287 -0.089 0.000 0.909 650 K CB 1.215 33.679 32.500 -0.061 0.000 1.097 650 K HN 0.376 nan 8.250 nan 0.000 0.492 651 A N 1.017 123.766 122.820 -0.117 0.000 2.531 651 A HA -0.077 4.152 4.320 -0.151 0.000 0.236 651 A C 1.146 178.725 177.584 -0.008 0.000 1.062 651 A CA 0.179 52.190 52.037 -0.044 0.000 0.760 651 A CB 0.337 19.269 19.000 -0.113 0.000 0.995 651 A HN 0.906 nan 8.150 nan 0.000 0.501 652 Q N 0.691 120.436 119.800 -0.091 0.000 2.172 652 Q HA -0.073 4.177 4.340 -0.151 0.000 0.200 652 Q C -0.569 175.281 176.000 -0.250 0.000 0.964 652 Q CA 1.138 56.768 55.803 -0.288 0.000 0.855 652 Q CB -0.067 28.307 28.738 -0.607 0.000 0.918 652 Q HN 0.780 nan 8.270 nan 0.000 0.444 653 Y N -0.232 120.165 120.300 0.162 0.000 2.596 653 Y HA 0.446 4.903 4.550 -0.156 0.000 0.326 653 Y C -0.209 175.759 175.900 0.112 0.000 1.167 653 Y CA -1.258 56.849 58.100 0.012 0.000 1.246 653 Y CB 0.740 39.019 38.460 -0.302 0.000 1.347 653 Y HN -0.097 nan 8.280 nan 0.000 0.515 654 L N 1.026 122.376 121.223 0.211 0.000 2.292 654 L HA 0.239 4.489 4.340 -0.151 0.000 0.284 654 L C 1.063 178.024 176.870 0.152 0.000 1.065 654 L CA -0.280 54.699 54.840 0.232 0.000 0.806 654 L CB 1.401 43.653 42.059 0.321 0.000 1.175 654 L HN 0.812 nan 8.230 nan 0.000 0.431 655 T N 1.173 115.893 114.554 0.275 0.000 2.685 655 T HA -0.277 3.983 4.350 -0.151 0.000 0.268 655 T C 1.548 176.320 174.700 0.121 0.000 1.034 655 T CA 2.329 64.574 62.100 0.242 0.000 1.149 655 T CB -0.374 68.648 68.868 0.255 0.000 0.860 655 T HN 0.722 nan 8.240 nan 0.000 0.449 656 Y N 0.904 121.222 120.300 0.029 0.000 2.483 656 Y HA 0.132 4.593 4.550 -0.148 0.000 0.291 656 Y C 1.669 177.556 175.900 -0.023 0.000 1.143 656 Y CA 0.458 58.564 58.100 0.009 0.000 1.289 656 Y CB -0.772 37.698 38.460 0.017 0.000 0.983 656 Y HN 0.204 nan 8.280 nan 0.000 0.556 657 L N -0.319 120.537 121.223 -0.613 0.000 2.316 657 L HA 0.252 4.502 4.340 -0.151 0.000 0.207 657 L C 2.661 179.293 176.870 -0.398 0.000 1.070 657 L CA 0.691 55.161 54.840 -0.616 0.000 0.820 657 L CB -0.529 41.128 42.059 -0.670 0.000 0.992 657 L HN 0.275 nan 8.230 nan 0.000 0.466 658 A N -0.403 122.147 122.820 -0.449 0.000 1.903 658 A HA -0.180 4.050 4.320 -0.151 0.000 0.213 658 A C 2.125 179.599 177.584 -0.183 0.000 1.185 658 A CA 1.105 52.828 52.037 -0.522 0.000 0.628 658 A CB -0.344 17.810 19.000 -1.411 0.000 0.830 658 A HN 0.314 nan 8.150 nan 0.000 0.446 659 Q N 0.626 120.354 119.800 -0.120 0.000 2.077 659 Q HA -0.113 4.136 4.340 -0.151 0.000 0.206 659 Q C -0.883 175.143 176.000 0.043 0.000 0.989 659 Q CA 2.611 58.449 55.803 0.059 0.000 0.853 659 Q CB -1.420 27.370 28.738 0.087 0.000 0.907 659 Q HN 0.460 nan 8.270 nan 0.000 0.418 660 P HA -0.077 nan 4.420 nan 0.000 0.220 660 P C 0.765 178.049 177.300 -0.027 0.000 1.148 660 P CA 1.113 64.205 63.100 -0.013 0.000 0.803 660 P CB -0.081 31.601 31.700 -0.029 0.000 0.782 661 I N -0.924 119.634 120.570 -0.019 0.000 2.315 661 I HA -0.115 3.964 4.170 -0.151 0.000 0.248 661 I C 0.561 176.648 176.117 -0.049 0.000 1.117 661 I CA 1.229 62.519 61.300 -0.017 0.000 1.404 661 I CB -0.226 37.822 38.000 0.081 0.000 1.071 661 I HN -0.085 nan 8.210 nan 0.000 0.419 662 E N 0.384 120.540 120.200 -0.073 0.000 2.593 662 E HA 0.217 4.477 4.350 -0.151 0.000 0.232 662 E C -1.969 174.500 176.600 -0.218 0.000 1.026 662 E CA -1.658 54.527 56.400 -0.358 0.000 0.772 662 E CB 1.115 30.149 29.700 -1.108 0.000 1.310 662 E HN 0.053 nan 8.360 nan 0.000 0.413 663 P HA -0.158 nan 4.420 nan 0.000 0.219 663 P C 1.416 178.706 177.300 -0.016 0.000 1.146 663 P CA 1.141 64.221 63.100 -0.033 0.000 0.808 663 P CB 0.325 32.015 31.700 -0.017 0.000 0.779 664 S N -1.922 113.747 115.700 -0.052 0.000 2.607 664 S HA 0.159 4.539 4.470 -0.151 0.000 0.224 664 S C 1.088 175.765 174.600 0.129 0.000 0.969 664 S CA 0.263 58.492 58.200 0.049 0.000 0.927 664 S CB -0.846 62.418 63.200 0.107 0.000 0.772 664 S HN 0.116 nan 8.310 nan 0.000 0.533 665 G N 0.508 109.338 108.800 0.051 0.000 2.932 665 G HA2 0.532 4.402 3.960 -0.151 0.000 0.283 665 G HA3 0.532 4.402 3.960 -0.151 0.000 0.283 665 G C -1.259 173.820 174.900 0.298 0.000 1.336 665 G CA -0.859 44.408 45.100 0.279 0.000 1.056 665 G HN 0.229 nan 8.290 nan 0.000 0.522 666 N N -0.683 118.256 118.700 0.398 0.000 2.664 666 N HA 0.115 4.765 4.740 -0.151 0.000 0.257 666 N C -0.395 175.285 175.510 0.284 0.000 1.108 666 N CA -0.617 52.601 53.050 0.280 0.000 0.822 666 N CB 1.318 39.913 38.487 0.181 0.000 1.199 666 N HN 0.455 nan 8.380 nan 0.000 0.529 667 Y N 2.646 122.985 120.300 0.066 0.000 2.242 667 Y HA -0.196 4.262 4.550 -0.153 0.000 0.291 667 Y C 2.432 178.302 175.900 -0.051 0.000 1.137 667 Y CA 2.265 60.228 58.100 -0.229 0.000 1.181 667 Y CB 0.101 38.290 38.460 -0.452 0.000 0.989 667 Y HN 0.614 nan 8.280 nan 0.000 0.527 668 S N -1.330 114.402 115.700 0.054 0.000 2.370 668 S HA -0.249 4.131 4.470 -0.151 0.000 0.226 668 S C 2.032 176.598 174.600 -0.057 0.000 1.033 668 S CA 1.882 60.083 58.200 0.001 0.000 1.011 668 S CB -1.497 61.733 63.200 0.049 0.000 0.852 668 S HN 0.623 nan 8.310 nan 0.000 0.457 669 T N -1.485 113.063 114.554 -0.010 0.000 2.904 669 T HA 0.028 4.288 4.350 -0.151 0.000 0.267 669 T C 1.469 176.133 174.700 -0.059 0.000 1.059 669 T CA 0.871 62.961 62.100 -0.018 0.000 1.137 669 T CB -0.767 68.121 68.868 0.033 0.000 0.879 669 T HN 0.381 nan 8.240 nan 0.000 0.467 670 F N 2.608 122.410 119.950 -0.246 0.000 2.128 670 F HA 0.290 4.725 4.527 -0.152 0.000 0.295 670 F C 2.614 178.160 175.800 -0.424 0.000 1.100 670 F CA 0.688 58.490 58.000 -0.330 0.000 1.260 670 F CB -0.816 37.910 39.000 -0.457 0.000 1.009 670 F HN 0.241 nan 8.300 nan 0.000 0.476 671 A N 0.311 122.831 122.820 -0.499 0.000 1.883 671 A HA -0.183 4.046 4.320 -0.151 0.000 0.217 671 A C 2.177 179.563 177.584 -0.329 0.000 1.186 671 A CA 1.809 53.564 52.037 -0.470 0.000 0.624 671 A CB -0.852 17.946 19.000 -0.338 0.000 0.822 671 A HN 0.428 nan 8.150 nan 0.000 0.444 672 E N -0.077 119.984 120.200 -0.233 0.000 2.085 672 E HA -0.194 4.065 4.350 -0.151 0.000 0.194 672 E C 2.372 178.852 176.600 -0.200 0.000 0.994 672 E CA 1.340 57.640 56.400 -0.166 0.000 0.801 672 E CB -0.634 29.001 29.700 -0.108 0.000 0.743 672 E HN 0.577 nan 8.360 nan 0.000 0.453 673 A N 1.475 124.139 122.820 -0.259 0.000 1.908 673 A HA -0.195 4.034 4.320 -0.151 0.000 0.218 673 A C 1.990 179.389 177.584 -0.308 0.000 1.181 673 A CA 1.343 53.221 52.037 -0.265 0.000 0.627 673 A CB -0.308 18.514 19.000 -0.297 0.000 0.818 673 A HN 0.117 nan 8.150 nan 0.000 0.445 674 Q N -0.041 119.494 119.800 -0.441 0.000 2.472 674 Q HA -0.003 4.247 4.340 -0.151 0.000 0.208 674 Q C 1.495 177.357 176.000 -0.230 0.000 0.958 674 Q CA 0.852 56.426 55.803 -0.382 0.000 0.932 674 Q CB -0.301 28.120 28.738 -0.528 0.000 1.007 674 Q HN 0.712 nan 8.270 nan 0.000 0.508 675 K N 0.099 120.382 120.400 -0.195 0.000 2.147 675 K HA -0.075 4.155 4.320 -0.151 0.000 0.205 675 K C 1.729 178.268 176.600 -0.102 0.000 1.049 675 K CA 1.455 57.666 56.287 -0.127 0.000 0.936 675 K CB 0.072 32.509 32.500 -0.105 0.000 0.722 675 K HN 0.065 nan 8.250 nan 0.000 0.446 676 T N -0.015 114.473 114.554 -0.111 0.000 3.134 676 T HA 0.071 4.331 4.350 -0.151 0.000 0.260 676 T C 0.079 174.728 174.700 -0.084 0.000 1.027 676 T CA -0.471 61.578 62.100 -0.085 0.000 0.913 676 T CB 0.055 68.877 68.868 -0.076 0.000 1.046 676 T HN 0.052 nan 8.240 nan 0.000 0.553 677 R N 1.389 121.826 120.500 -0.106 0.000 2.491 677 R HA 0.541 4.791 4.340 -0.151 0.000 0.283 677 R C 0.037 176.301 176.300 -0.060 0.000 1.072 677 R CA -0.156 55.889 56.100 -0.093 0.000 1.048 677 R CB 0.361 30.587 30.300 -0.123 0.000 0.983 677 R HN 0.285 nan 8.270 nan 0.000 0.450 678 A N 6.983 129.778 122.820 -0.042 0.000 2.476 678 A HA 0.238 4.468 4.320 -0.151 0.000 0.275 678 A C -2.067 175.503 177.584 -0.023 0.000 1.133 678 A CA -1.246 50.775 52.037 -0.027 0.000 0.797 678 A CB -0.128 18.862 19.000 -0.016 0.000 1.081 678 A HN 0.609 nan 8.150 nan 0.000 0.510 679 P HA 0.159 nan 4.420 nan 0.000 0.265 679 P C -0.253 177.019 177.300 -0.046 0.000 1.187 679 P CA 0.376 63.459 63.100 -0.028 0.000 0.766 679 P CB 0.422 32.103 31.700 -0.030 0.000 0.820 680 R N 1.581 122.048 120.500 -0.057 0.000 2.626 680 R HA 0.560 4.810 4.340 -0.151 0.000 0.274 680 R C -1.630 174.528 176.300 -0.237 0.000 1.031 680 R CA -0.866 55.121 56.100 -0.189 0.000 0.898 680 R CB 1.914 32.085 30.300 -0.215 0.000 1.222 680 R HN 0.162 nan 8.270 nan 0.000 0.455 681 V N 3.935 123.600 119.914 -0.415 0.000 2.407 681 V HA 0.408 4.438 4.120 -0.151 0.000 0.291 681 V C -1.137 174.676 176.094 -0.468 0.000 1.018 681 V CA -0.823 61.293 62.300 -0.307 0.000 0.842 681 V CB 1.371 33.036 31.823 -0.262 0.000 0.996 681 V HN 0.533 nan 8.190 nan 0.000 0.426 682 Y N 3.637 123.896 120.300 -0.068 0.000 2.326 682 Y HA 0.639 5.105 4.550 -0.141 0.000 0.337 682 Y C 0.208 176.093 175.900 -0.024 0.000 1.023 682 Y CA -0.737 57.359 58.100 -0.007 0.000 1.143 682 Y CB 1.621 40.101 38.460 0.033 0.000 1.183 682 Y HN 0.360 nan 8.280 nan 0.000 0.485 683 V N 2.584 122.558 119.914 0.100 0.000 2.628 683 V HA 0.706 4.736 4.120 -0.151 0.000 0.306 683 V C 0.460 176.584 176.094 0.049 0.000 1.045 683 V CA -1.073 61.253 62.300 0.043 0.000 0.905 683 V CB 1.873 33.708 31.823 0.019 0.000 0.997 683 V HN 0.952 nan 8.190 nan 0.000 0.436 684 G N 1.558 110.344 108.800 -0.025 0.000 2.448 684 G HA2 0.667 4.536 3.960 -0.151 0.000 0.285 684 G HA3 0.667 4.536 3.960 -0.151 0.000 0.285 684 G C -0.183 174.655 174.900 -0.103 0.000 1.176 684 G CA 0.347 45.417 45.100 -0.050 0.000 0.852 684 G HN 1.121 nan 8.290 nan 0.000 0.530 685 A N 0.583 123.329 122.820 -0.123 0.000 2.616 685 A HA 0.567 4.796 4.320 -0.151 0.000 0.253 685 A C 1.466 179.001 177.584 -0.082 0.000 1.239 685 A CA 0.026 51.981 52.037 -0.137 0.000 0.914 685 A CB 0.309 19.150 19.000 -0.266 0.000 1.454 685 A HN 0.844 nan 8.150 nan 0.000 0.460 686 N N -0.067 118.602 118.700 -0.051 0.000 2.055 686 N HA -0.246 4.404 4.740 -0.151 0.000 0.200 686 N C 0.186 175.681 175.510 -0.025 0.000 1.037 686 N CA 1.986 55.021 53.050 -0.025 0.000 0.881 686 N CB -0.493 37.994 38.487 -0.000 0.000 1.075 686 N HN 0.646 nan 8.380 nan 0.000 0.470 687 D N -0.462 119.931 120.400 -0.011 0.000 2.358 687 D HA 0.100 4.650 4.640 -0.151 0.000 0.287 687 D C 1.358 177.673 176.300 0.025 0.000 1.181 687 D CA 0.258 54.263 54.000 0.007 0.000 1.103 687 D CB -0.447 40.368 40.800 0.025 0.000 1.168 687 D HN 0.431 nan 8.370 nan 0.000 0.552 688 G N -0.210 108.639 108.800 0.081 0.000 3.181 688 G HA2 0.079 3.949 3.960 -0.151 0.000 0.219 688 G HA3 0.079 3.949 3.960 -0.151 0.000 0.219 688 G C 0.722 175.751 174.900 0.214 0.000 1.182 688 G CA -0.133 45.093 45.100 0.211 0.000 0.791 688 G HN 0.125 nan 8.290 nan 0.000 0.537 689 M N 0.864 120.506 119.600 0.071 0.000 2.252 689 M HA 0.216 4.605 4.480 -0.151 0.000 0.348 689 M C -0.403 175.921 176.300 0.041 0.000 1.334 689 M CA 0.728 56.043 55.300 0.024 0.000 1.071 689 M CB 1.011 33.572 32.600 -0.064 0.000 1.763 689 M HN -0.088 nan 8.290 nan 0.000 0.452 690 L N 3.852 125.195 121.223 0.199 0.000 2.341 690 L HA 0.406 4.655 4.340 -0.151 0.000 0.278 690 L C -0.622 176.519 176.870 0.451 0.000 1.005 690 L CA -0.452 54.576 54.840 0.314 0.000 0.818 690 L CB 1.441 43.812 42.059 0.519 0.000 1.259 690 L HN 0.701 nan 8.230 nan 0.000 0.418 691 H N 2.504 121.770 119.070 0.327 0.000 2.786 691 H HA 0.262 4.730 4.556 -0.146 0.000 0.284 691 H C 0.256 175.825 175.328 0.402 0.000 1.104 691 H CA -0.771 55.483 56.048 0.343 0.000 1.339 691 H CB 1.508 31.467 29.762 0.329 0.000 1.427 691 H HN 0.759 nan 8.280 nan 0.000 0.497 692 G N 3.565 112.680 108.800 0.524 0.000 2.351 692 G HA2 0.410 4.280 3.960 -0.151 0.000 0.287 692 G HA3 0.410 4.280 3.960 -0.151 0.000 0.287 692 G C -0.753 174.234 174.900 0.145 0.000 1.159 692 G CA -0.056 45.078 45.100 0.058 0.000 0.929 692 G HN 0.552 nan 8.290 nan 0.000 0.435 693 F N 0.523 120.347 119.950 -0.210 0.000 2.728 693 F HA 0.652 5.089 4.527 -0.151 0.000 0.315 693 F C -1.752 173.985 175.800 -0.105 0.000 1.096 693 F CA -1.319 56.612 58.000 -0.114 0.000 0.997 693 F CB 1.199 40.178 39.000 -0.036 0.000 1.252 693 F HN 0.533 nan 8.300 nan 0.000 0.458 694 D N 0.875 121.204 120.400 -0.118 0.000 2.913 694 D HA 0.346 4.896 4.640 -0.151 0.000 0.293 694 D C -1.492 174.795 176.300 -0.022 0.000 1.238 694 D CA 0.288 54.187 54.000 -0.167 0.000 0.738 694 D CB 2.103 42.732 40.800 -0.284 0.000 1.254 694 D HN 1.068 nan 8.370 nan 0.000 0.429 695 T N 2.321 116.865 114.554 -0.016 0.000 2.260 695 T HA -0.089 4.170 4.350 -0.151 0.000 0.543 695 T C -0.501 174.221 174.700 0.038 0.000 0.855 695 T CA 1.336 63.439 62.100 0.005 0.000 2.888 695 T CB -0.991 67.872 68.868 -0.009 0.000 1.762 695 T HN 0.697 nan 8.240 nan 0.000 0.477 696 D N -0.869 119.562 120.400 0.051 0.000 2.947 696 D HA -0.106 4.444 4.640 -0.151 0.000 0.224 696 D C 1.024 177.386 176.300 0.104 0.000 1.132 696 D CA 1.987 56.023 54.000 0.060 0.000 0.801 696 D CB -1.418 39.406 40.800 0.040 0.000 1.097 696 D HN 1.433 nan 8.370 nan 0.000 0.431 697 G N 0.440 109.344 108.800 0.173 0.000 2.196 697 G HA2 -0.345 3.525 3.960 -0.151 0.000 0.260 697 G HA3 -0.345 3.525 3.960 -0.151 0.000 0.260 697 G C 0.021 175.073 174.900 0.254 0.000 0.790 697 G CA 0.404 45.728 45.100 0.374 0.000 1.061 697 G HN 0.414 nan 8.290 nan 0.000 0.430 698 N N 0.148 118.973 118.700 0.208 0.000 2.426 698 N HA 0.374 5.024 4.740 -0.151 0.000 0.257 698 N C 0.114 175.667 175.510 0.072 0.000 1.002 698 N CA -0.547 52.543 53.050 0.067 0.000 0.942 698 N CB 1.087 39.605 38.487 0.051 0.000 1.112 698 N HN 0.381 nan 8.380 nan 0.000 0.499 699 E N 1.153 121.272 120.200 -0.135 0.000 2.614 699 E HA -0.036 4.224 4.350 -0.151 0.000 0.245 699 E C 0.081 176.694 176.600 0.021 0.000 1.039 699 E CA 0.727 57.038 56.400 -0.149 0.000 0.948 699 E CB 0.048 29.583 29.700 -0.275 0.000 0.937 699 E HN 0.539 nan 8.360 nan 0.000 0.498 700 T N 4.415 119.055 114.554 0.144 0.000 3.045 700 T HA 0.168 4.428 4.350 -0.151 0.000 0.239 700 T C -0.289 174.552 174.700 0.234 0.000 1.008 700 T CA 0.211 62.403 62.100 0.153 0.000 1.143 700 T CB 0.031 68.986 68.868 0.146 0.000 0.894 700 T HN 0.454 nan 8.240 nan 0.000 0.451 701 F N 0.640 120.650 119.950 0.100 0.000 2.643 701 F HA 0.685 5.117 4.527 -0.157 0.000 0.314 701 F C -1.862 174.042 175.800 0.173 0.000 1.096 701 F CA -1.217 56.864 58.000 0.135 0.000 0.953 701 F CB 1.449 40.571 39.000 0.205 0.000 1.345 701 F HN 0.048 nan 8.300 nan 0.000 0.468 702 A N 3.923 126.228 122.820 -0.860 0.000 2.465 702 A HA 0.629 4.858 4.320 -0.151 0.000 0.292 702 A C -2.351 174.803 177.584 -0.717 0.000 1.041 702 A CA -0.392 51.397 52.037 -0.413 0.000 0.718 702 A CB 0.625 19.471 19.000 -0.256 0.000 1.266 702 A HN 0.819 nan 8.150 nan 0.000 0.403 703 F N 2.516 122.298 119.950 -0.281 0.000 2.480 703 F HA 0.830 5.269 4.527 -0.146 0.000 0.329 703 F C -0.715 174.984 175.800 -0.169 0.000 1.091 703 F CA -0.873 57.005 58.000 -0.203 0.000 0.972 703 F CB 1.334 40.389 39.000 0.091 0.000 1.150 703 F HN 0.430 nan 8.300 nan 0.000 0.467 704 I N 6.734 126.584 120.570 -1.199 0.000 2.476 704 I HA 0.284 4.364 4.170 -0.151 0.000 0.281 704 I C -2.430 173.056 176.117 -1.052 0.000 1.040 704 I CA -2.054 58.766 61.300 -0.800 0.000 1.094 704 I CB 1.699 39.474 38.000 -0.374 0.000 1.219 704 I HN 0.411 nan 8.210 nan 0.000 0.450 705 P HA 0.058 nan 4.420 nan 0.000 0.266 705 P C 0.685 177.865 177.300 -0.201 0.000 1.193 705 P CA 0.291 63.139 63.100 -0.419 0.000 0.770 705 P CB 0.696 32.321 31.700 -0.124 0.000 0.836 706 S N 2.125 117.761 115.700 -0.105 0.000 2.387 706 S HA -0.233 4.146 4.470 -0.151 0.000 0.230 706 S C 1.884 176.509 174.600 0.043 0.000 1.035 706 S CA 1.698 59.895 58.200 -0.006 0.000 1.014 706 S CB -0.744 62.468 63.200 0.019 0.000 0.836 706 S HN 0.634 nan 8.310 nan 0.000 0.466 707 A N 0.766 123.608 122.820 0.036 0.000 1.930 707 A HA 0.025 4.255 4.320 -0.151 0.000 0.217 707 A C 2.284 179.894 177.584 0.044 0.000 1.175 707 A CA 1.223 53.289 52.037 0.048 0.000 0.627 707 A CB -0.546 18.491 19.000 0.062 0.000 0.815 707 A HN 0.370 nan 8.150 nan 0.000 0.443 708 V N -1.805 118.128 119.914 0.031 0.000 2.488 708 V HA -0.109 3.921 4.120 -0.151 0.000 0.246 708 V C 2.176 178.302 176.094 0.053 0.000 1.046 708 V CA 1.540 63.858 62.300 0.029 0.000 1.053 708 V CB -0.823 31.001 31.823 0.001 0.000 0.679 708 V HN 0.568 nan 8.190 nan 0.000 0.458 709 F N 1.110 120.990 119.950 -0.118 0.000 2.293 709 F HA -0.090 4.345 4.527 -0.152 0.000 0.300 709 F C 2.321 178.079 175.800 -0.070 0.000 1.086 709 F CA 1.895 59.826 58.000 -0.115 0.000 1.375 709 F CB 0.033 38.934 39.000 -0.166 0.000 1.045 709 F HN 0.230 nan 8.300 nan 0.000 0.516 710 E N -0.395 119.806 120.200 0.002 0.000 2.250 710 E HA -0.159 4.101 4.350 -0.151 0.000 0.192 710 E C 2.072 178.668 176.600 -0.006 0.000 0.986 710 E CA 0.362 56.736 56.400 -0.043 0.000 0.849 710 E CB -0.001 29.704 29.700 0.008 0.000 0.797 710 E HN 0.050 nan 8.360 nan 0.000 0.482 711 K N 0.632 121.032 120.400 0.000 0.000 2.209 711 K HA -0.056 4.173 4.320 -0.151 0.000 0.204 711 K C 0.981 177.573 176.600 -0.013 0.000 1.048 711 K CA 1.081 57.374 56.287 0.010 0.000 0.940 711 K CB -0.104 32.406 32.500 0.016 0.000 0.729 711 K HN 0.153 nan 8.250 nan 0.000 0.451 712 M N 1.055 120.616 119.600 -0.064 0.000 3.663 712 M HA 0.099 4.489 4.480 -0.151 0.000 0.198 712 M C -0.522 175.740 176.300 -0.064 0.000 1.365 712 M CA 0.021 55.262 55.300 -0.100 0.000 1.595 712 M CB -0.369 32.117 32.600 -0.190 0.000 1.120 712 M HN 0.156 nan 8.290 nan 0.000 0.522 722 G N -1.225 107.658 108.800 0.139 0.000 2.440 722 G HA2 0.117 3.987 3.960 -0.151 0.000 0.684 722 G HA3 0.117 3.987 3.960 -0.151 0.000 0.684 722 G C 0.258 175.259 174.900 0.168 0.000 1.309 722 G CA 0.183 45.365 45.100 0.137 0.000 0.931 722 G HN 0.933 nan 8.290 nan 0.000 0.612 723 G N -0.104 108.786 108.800 0.150 0.000 2.404 723 G HA2 0.316 4.186 3.960 -0.151 0.000 0.215 723 G HA3 0.316 4.186 3.960 -0.151 0.000 0.215 723 G C 2.128 177.167 174.900 0.232 0.000 1.174 723 G CA 2.698 47.899 45.100 0.168 0.000 0.780 723 G HN 1.965 nan 8.290 nan 0.000 0.537 724 A N 0.080 123.036 122.820 0.226 0.000 1.877 724 A HA -0.140 4.090 4.320 -0.151 0.000 0.216 724 A C 2.146 180.004 177.584 0.457 0.000 1.186 724 A CA 1.933 54.148 52.037 0.296 0.000 0.620 724 A CB -0.948 18.212 19.000 0.266 0.000 0.822 724 A HN 0.548 nan 8.150 nan 0.000 0.443 725 H N -1.156 118.058 119.070 0.241 0.000 2.326 725 H HA -0.152 4.316 4.556 -0.146 0.000 0.301 725 H C 2.270 177.641 175.328 0.072 0.000 1.081 725 H CA 2.008 58.005 56.048 -0.085 0.000 1.334 725 H CB 0.045 29.645 29.762 -0.270 0.000 1.385 725 H HN 0.502 nan 8.280 nan 0.000 0.504 726 Q N 0.379 120.218 119.800 0.065 0.000 2.124 726 Q HA -0.148 4.102 4.340 -0.151 0.000 0.202 726 Q C 2.220 178.268 176.000 0.080 0.000 0.977 726 Q CA 1.552 57.365 55.803 0.016 0.000 0.850 726 Q CB -0.743 28.051 28.738 0.094 0.000 0.901 726 Q HN 0.472 nan 8.270 nan 0.000 0.429 727 F N -0.507 119.487 119.950 0.075 0.000 2.126 727 F HA -0.237 4.205 4.527 -0.142 0.000 0.299 727 F C 2.019 177.898 175.800 0.133 0.000 1.096 727 F CA 1.863 59.927 58.000 0.107 0.000 1.255 727 F CB -0.513 38.573 39.000 0.144 0.000 0.997 727 F HN 0.290 nan 8.300 nan 0.000 0.479 728 Y N 0.013 120.484 120.300 0.286 0.000 2.163 728 Y HA -0.188 4.279 4.550 -0.139 0.000 0.288 728 Y C 2.208 178.176 175.900 0.113 0.000 1.136 728 Y CA 2.043 60.288 58.100 0.242 0.000 1.147 728 Y CB -0.688 37.990 38.460 0.364 0.000 0.987 728 Y HN -0.099 nan 8.280 nan 0.000 0.509 729 V N 0.975 120.791 119.914 -0.162 0.000 2.287 729 V HA -0.328 3.701 4.120 -0.151 0.000 0.248 729 V C 1.924 177.934 176.094 -0.141 0.000 1.053 729 V CA 2.278 64.508 62.300 -0.117 0.000 1.027 729 V CB -0.689 31.068 31.823 -0.109 0.000 0.646 729 V HN 0.463 nan 8.190 nan 0.000 0.447 730 D N -0.053 120.252 120.400 -0.158 0.000 2.178 730 D HA 0.070 4.620 4.640 -0.151 0.000 0.201 730 D C 1.471 177.642 176.300 -0.216 0.000 0.980 730 D CA 1.265 55.164 54.000 -0.168 0.000 0.842 730 D CB -0.484 40.214 40.800 -0.171 0.000 0.948 730 D HN 0.528 nan 8.370 nan 0.000 0.472 731 G N 0.143 108.776 108.800 -0.278 0.000 2.641 731 G HA2 -0.213 3.657 3.960 -0.151 0.000 0.254 731 G HA3 -0.213 3.657 3.960 -0.151 0.000 0.254 731 G C -0.175 174.597 174.900 -0.214 0.000 1.315 731 G CA 0.183 45.137 45.100 -0.243 0.000 0.907 731 G HN 0.524 nan 8.290 nan 0.000 0.572 732 S N 0.560 116.185 115.700 -0.125 0.000 2.546 732 S HA 0.736 5.116 4.470 -0.151 0.000 0.272 732 S C -2.443 172.122 174.600 -0.058 0.000 1.140 732 S CA 0.060 58.215 58.200 -0.076 0.000 0.920 732 S CB 2.095 65.275 63.200 -0.034 0.000 1.083 732 S HN 0.857 nan 8.310 nan 0.000 0.476 733 P HA 0.359 nan 4.420 nan 0.000 0.274 733 P C -0.952 176.309 177.300 -0.065 0.000 1.256 733 P CA -0.477 62.567 63.100 -0.093 0.000 0.795 733 P CB 0.547 32.195 31.700 -0.086 0.000 1.038 734 V N 1.240 121.096 119.914 -0.096 0.000 2.435 734 V HA 0.302 4.332 4.120 -0.151 0.000 0.290 734 V C 0.425 176.480 176.094 -0.066 0.000 1.030 734 V CA -0.577 61.694 62.300 -0.049 0.000 0.881 734 V CB 1.549 33.353 31.823 -0.031 0.000 0.983 734 V HN 0.466 nan 8.190 nan 0.000 0.445 735 V N 2.432 122.330 119.914 -0.028 0.000 2.555 735 V HA 1.080 5.110 4.120 -0.151 0.000 0.302 735 V C -0.218 175.881 176.094 0.009 0.000 1.038 735 V CA -0.457 61.819 62.300 -0.040 0.000 0.887 735 V CB 1.331 33.132 31.823 -0.037 0.000 0.991 735 V HN 1.256 nan 8.190 nan 0.000 0.434 736 A N 2.613 125.447 122.820 0.023 0.000 2.601 736 A HA 0.737 4.967 4.320 -0.151 0.000 0.291 736 A C -1.576 176.050 177.584 0.069 0.000 1.075 736 A CA -0.678 51.395 52.037 0.061 0.000 0.671 736 A CB 1.611 20.713 19.000 0.170 0.000 1.277 736 A HN 0.806 nan 8.150 nan 0.000 0.417 737 D N 0.638 121.057 120.400 0.031 0.000 2.210 737 D HA 0.675 5.225 4.640 -0.151 0.000 0.249 737 D C 0.055 176.415 176.300 0.101 0.000 1.078 737 D CA 0.790 54.852 54.000 0.103 0.000 0.875 737 D CB 1.758 42.588 40.800 0.050 0.000 1.175 737 D HN 0.935 nan 8.370 nan 0.000 0.440 738 A N 1.685 124.467 122.820 -0.064 0.000 2.556 738 A HA 0.656 4.886 4.320 -0.151 0.000 0.294 738 A C -1.715 175.410 177.584 -0.765 0.000 1.091 738 A CA -0.761 50.866 52.037 -0.683 0.000 0.704 738 A CB 1.269 20.235 19.000 -0.057 0.000 1.300 738 A HN 0.421 nan 8.150 nan 0.000 0.406 739 F N 1.884 120.844 119.950 -1.650 0.000 2.444 739 F HA 0.774 5.209 4.527 -0.153 0.000 0.342 739 F C -0.918 174.678 175.800 -0.339 0.000 1.121 739 F CA -0.637 56.620 58.000 -1.238 0.000 0.997 739 F CB 1.122 39.134 39.000 -1.647 0.000 1.130 739 F HN 0.679 nan 8.300 nan 0.000 0.454 740 F N 2.146 121.694 119.950 -0.670 0.000 2.744 740 F HA 0.577 5.018 4.527 -0.142 0.000 0.311 740 F C 0.183 175.764 175.800 -0.365 0.000 1.144 740 F CA -1.204 56.574 58.000 -0.370 0.000 0.938 740 F CB 0.967 39.872 39.000 -0.158 0.000 1.292 740 F HN 0.721 nan 8.300 nan 0.000 0.444 741 G N 0.263 109.043 108.800 -0.034 0.000 2.203 741 G HA2 0.230 4.099 3.960 -0.151 0.000 0.263 741 G HA3 0.230 4.099 3.960 -0.151 0.000 0.263 741 G C 1.317 176.062 174.900 -0.260 0.000 1.012 741 G CA 1.104 46.161 45.100 -0.071 0.000 0.749 741 G HN 2.860 nan 8.290 nan 0.000 0.512 742 G N -2.397 106.127 108.800 -0.460 0.000 2.155 742 G HA2 0.273 4.142 3.960 -0.151 0.000 0.257 742 G HA3 0.273 4.142 3.960 -0.151 0.000 0.257 742 G C 0.580 175.019 174.900 -0.769 0.000 0.983 742 G CA 1.269 46.081 45.100 -0.479 0.000 0.676 742 G HN 2.494 nan 8.290 nan 0.000 0.528 743 A N -1.674 120.396 122.820 -1.250 0.000 2.593 743 A HA 0.729 4.959 4.320 -0.151 0.000 0.290 743 A C -0.785 176.010 177.584 -1.313 0.000 1.126 743 A CA -0.667 50.773 52.037 -0.994 0.000 0.695 743 A CB 0.769 19.399 19.000 -0.616 0.000 1.290 743 A HN 0.713 nan 8.150 nan 0.000 0.414 744 W N 0.992 121.831 121.300 -0.768 0.000 2.261 744 W HA 0.603 5.169 4.660 -0.156 0.000 0.323 744 W C 0.468 176.234 176.519 -1.254 0.000 1.243 744 W CA 0.926 57.705 57.345 -0.944 0.000 1.210 744 W CB 0.770 29.466 29.460 -1.274 0.000 1.149 744 W HN 0.584 nan 8.180 nan 0.000 0.562 745 H N 0.439 119.231 119.070 -0.464 0.000 2.985 745 H HA 0.374 4.841 4.556 -0.148 0.000 0.360 745 H C -1.016 174.325 175.328 0.022 0.000 1.221 745 H CA -0.906 55.031 56.048 -0.185 0.000 1.121 745 H CB 1.960 31.505 29.762 -0.361 0.000 1.854 745 H HN 0.048 nan 8.280 nan 0.000 0.551 746 T N 1.858 116.574 114.554 0.271 0.000 2.770 746 T HA 0.338 4.598 4.350 -0.151 0.000 0.283 746 T C -0.223 174.526 174.700 0.082 0.000 0.988 746 T CA -0.483 61.725 62.100 0.179 0.000 0.957 746 T CB 1.408 70.369 68.868 0.154 0.000 0.930 746 T HN 0.231 nan 8.240 nan 0.000 0.443 747 V N 4.764 124.707 119.914 0.048 0.000 2.994 747 V HA 0.805 4.835 4.120 -0.151 0.000 0.318 747 V C -1.102 174.911 176.094 -0.135 0.000 1.085 747 V CA -1.093 61.182 62.300 -0.042 0.000 0.998 747 V CB 2.023 33.850 31.823 0.007 0.000 1.063 747 V HN 0.814 nan 8.190 nan 0.000 0.447 748 L N 4.738 125.814 121.223 -0.244 0.000 2.406 748 L HA 0.666 4.916 4.340 -0.151 0.000 0.272 748 L C -1.624 175.041 176.870 -0.342 0.000 0.980 748 L CA -0.498 54.167 54.840 -0.291 0.000 0.831 748 L CB 1.664 43.469 42.059 -0.423 0.000 1.253 748 L HN 0.624 nan 8.230 nan 0.000 0.406 749 I N 4.882 125.263 120.570 -0.315 0.000 2.362 749 I HA 0.721 4.800 4.170 -0.151 0.000 0.289 749 I C 0.626 176.422 176.117 -0.535 0.000 0.994 749 I CA -0.014 61.031 61.300 -0.425 0.000 1.158 749 I CB 1.584 39.437 38.000 -0.245 0.000 1.315 749 I HN 0.613 nan 8.210 nan 0.000 0.451 750 G N 3.149 111.324 108.800 -1.041 0.000 2.816 750 G HA2 0.852 4.722 3.960 -0.151 0.000 0.288 750 G HA3 0.852 4.722 3.960 -0.151 0.000 0.288 750 G C -1.182 173.034 174.900 -1.140 0.000 1.334 750 G CA -0.485 43.918 45.100 -1.161 0.000 0.978 750 G HN 0.642 nan 8.290 nan 0.000 0.493 751 S N -1.563 113.792 115.700 -0.575 0.000 2.638 751 S HA 0.405 4.785 4.470 -0.151 0.000 0.274 751 S C 0.516 175.143 174.600 0.044 0.000 1.157 751 S CA -0.785 57.282 58.200 -0.222 0.000 0.826 751 S CB 1.202 64.269 63.200 -0.223 0.000 1.139 751 S HN 0.473 nan 8.310 nan 0.000 0.474 752 L N 1.283 122.557 121.223 0.085 0.000 2.622 752 L HA 0.116 4.366 4.340 -0.151 0.000 0.233 752 L C 1.495 178.347 176.870 -0.028 0.000 1.156 752 L CA 0.011 54.910 54.840 0.099 0.000 0.866 752 L CB -0.943 41.185 42.059 0.115 0.000 0.980 752 L HN 0.709 nan 8.230 nan 0.000 0.448 753 R N -0.194 120.189 120.500 -0.195 0.000 3.923 753 R HA -0.303 3.946 4.340 -0.151 0.000 0.400 753 R C 1.340 177.381 176.300 -0.432 0.000 0.241 753 R CA 1.540 57.357 56.100 -0.472 0.000 1.284 753 R CB -1.681 28.442 30.300 -0.294 0.000 1.006 753 R HN 0.264 nan 8.270 nan 0.000 0.559 754 A N 0.943 123.603 122.820 -0.268 0.000 2.208 754 A HA 0.207 4.436 4.320 -0.151 0.000 0.209 754 A C 2.011 179.582 177.584 -0.023 0.000 1.161 754 A CA 1.657 53.636 52.037 -0.097 0.000 0.782 754 A CB -0.356 18.707 19.000 0.105 0.000 0.816 754 A HN 0.714 nan 8.150 nan 0.000 0.477 755 G N -0.581 108.243 108.800 0.040 0.000 2.448 755 G HA2 0.371 4.240 3.960 -0.151 0.000 0.218 755 G HA3 0.371 4.240 3.960 -0.151 0.000 0.218 755 G C 0.711 175.722 174.900 0.184 0.000 1.135 755 G CA 0.989 46.143 45.100 0.090 0.000 0.784 755 G HN 1.124 nan 8.290 nan 0.000 0.543 756 G N -1.246 107.713 108.800 0.265 0.000 2.495 756 G HA2 0.481 4.351 3.960 -0.151 0.000 0.294 756 G HA3 0.481 4.351 3.960 -0.151 0.000 0.294 756 G C -1.546 173.434 174.900 0.132 0.000 1.397 756 G CA -0.997 44.256 45.100 0.254 0.000 0.790 756 G HN 0.074 nan 8.290 nan 0.000 0.486 757 K N 0.372 120.731 120.400 -0.067 0.000 2.300 757 K HA 0.590 4.820 4.320 -0.151 0.000 0.264 757 K C -0.007 176.559 176.600 -0.057 0.000 1.083 757 K CA -0.166 56.009 56.287 -0.188 0.000 0.958 757 K CB 1.210 33.523 32.500 -0.313 0.000 1.318 757 K HN 0.887 nan 8.250 nan 0.000 0.448 758 G N 1.723 110.517 108.800 -0.010 0.000 2.632 758 G HA2 0.544 4.413 3.960 -0.151 0.000 0.292 758 G HA3 0.544 4.413 3.960 -0.151 0.000 0.292 758 G C -2.215 172.735 174.900 0.084 0.000 1.465 758 G CA -0.571 44.566 45.100 0.062 0.000 0.824 758 G HN 0.183 nan 8.290 nan 0.000 0.509 759 L N 0.263 121.573 121.223 0.146 0.000 2.371 759 L HA 0.926 5.176 4.340 -0.151 0.000 0.262 759 L C -0.725 176.319 176.870 0.289 0.000 1.006 759 L CA -1.287 53.626 54.840 0.122 0.000 0.818 759 L CB 1.760 43.914 42.059 0.158 0.000 1.354 759 L HN 0.708 nan 8.230 nan 0.000 0.415 760 F N 0.477 120.424 119.950 -0.005 0.000 2.645 760 F HA 0.953 5.487 4.527 0.011 0.000 0.310 760 F C -0.979 174.406 175.800 -0.692 0.000 1.102 760 F CA -1.116 56.735 58.000 -0.250 0.000 0.952 760 F CB 1.634 40.557 39.000 -0.127 0.000 1.326 760 F HN 0.566 nan 8.300 nan 0.000 0.456 761 A N 2.990 125.242 122.820 -0.948 0.000 2.393 761 A HA 0.860 5.090 4.320 -0.151 0.000 0.306 761 A C -1.729 175.448 177.584 -0.678 0.000 1.050 761 A CA -0.814 50.605 52.037 -1.030 0.000 0.724 761 A CB 1.425 19.380 19.000 -1.741 0.000 1.248 761 A HN 0.857 nan 8.150 nan 0.000 0.424 762 L N 1.321 122.252 121.223 -0.487 0.000 2.354 762 L HA 0.473 4.722 4.340 -0.151 0.000 0.269 762 L C -0.686 175.991 176.870 -0.321 0.000 1.005 762 L CA -0.963 53.627 54.840 -0.415 0.000 0.819 762 L CB 2.057 43.848 42.059 -0.447 0.000 1.311 762 L HN 0.707 nan 8.230 nan 0.000 0.423 763 D N 1.737 121.994 120.400 -0.237 0.000 2.380 763 D HA 0.127 4.677 4.640 -0.151 0.000 0.230 763 D C -0.205 176.000 176.300 -0.159 0.000 1.154 763 D CA 0.062 53.989 54.000 -0.121 0.000 0.859 763 D CB 1.970 42.741 40.800 -0.049 0.000 1.045 763 D HN 0.183 nan 8.370 nan 0.000 0.495 764 V N 4.064 123.881 119.914 -0.163 0.000 3.271 764 V HA -0.029 4.001 4.120 -0.151 0.000 0.327 764 V C 1.716 177.772 176.094 -0.062 0.000 1.389 764 V CA 0.322 62.502 62.300 -0.199 0.000 1.156 764 V CB 0.131 31.718 31.823 -0.393 0.000 1.103 764 V HN 0.611 nan 8.190 nan 0.000 0.453 765 T N 0.146 114.708 114.554 0.013 0.000 2.720 765 T HA -0.159 4.101 4.350 -0.151 0.000 0.268 765 T C 0.851 175.554 174.700 0.004 0.000 1.037 765 T CA 1.667 63.807 62.100 0.065 0.000 1.144 765 T CB -0.090 68.869 68.868 0.152 0.000 0.864 765 T HN 0.539 nan 8.240 nan 0.000 0.444 766 D N 1.449 121.845 120.400 -0.007 0.000 2.461 766 D HA 0.236 4.786 4.640 -0.151 0.000 0.240 766 D C -1.595 174.692 176.300 -0.021 0.000 1.094 766 D CA -2.743 51.246 54.000 -0.018 0.000 0.868 766 D CB 1.587 42.380 40.800 -0.012 0.000 1.062 766 D HN -0.020 nan 8.370 nan 0.000 0.530 767 P HA -0.183 nan 4.420 nan 0.000 0.217 767 P C 0.911 178.222 177.300 0.018 0.000 1.148 767 P CA 0.826 63.939 63.100 0.023 0.000 0.828 767 P CB 0.268 31.995 31.700 0.045 0.000 0.783 768 A N -1.038 121.792 122.820 0.015 0.000 2.206 768 A HA -0.024 4.206 4.320 -0.151 0.000 0.211 768 A C 1.182 178.782 177.584 0.028 0.000 1.158 768 A CA 0.684 52.738 52.037 0.029 0.000 0.761 768 A CB -0.921 18.090 19.000 0.018 0.000 0.801 768 A HN 0.247 nan 8.150 nan 0.000 0.473 769 N N -0.262 118.440 118.700 0.003 0.000 2.716 769 N HA 0.288 4.937 4.740 -0.151 0.000 0.245 769 N C -1.262 174.223 175.510 -0.041 0.000 1.495 769 N CA -0.310 52.741 53.050 0.001 0.000 0.759 769 N CB 0.081 38.572 38.487 0.006 0.000 1.261 769 N HN 0.181 nan 8.380 nan 0.000 0.515 770 I N 1.520 122.030 120.570 -0.100 0.000 2.496 770 I HA 0.179 4.259 4.170 -0.151 0.000 0.285 770 I C 0.428 176.473 176.117 -0.119 0.000 1.080 770 I CA -0.024 61.138 61.300 -0.229 0.000 1.404 770 I CB 0.753 38.360 38.000 -0.654 0.000 1.403 770 I HN 0.123 nan 8.210 nan 0.000 0.539 771 K N 5.473 125.800 120.400 -0.121 0.000 2.267 771 K HA 0.525 4.754 4.320 -0.151 0.000 0.246 771 K C -1.129 175.402 176.600 -0.116 0.000 0.954 771 K CA -1.064 55.184 56.287 -0.066 0.000 0.824 771 K CB 2.432 34.908 32.500 -0.039 0.000 1.167 771 K HN 0.268 nan 8.250 nan 0.000 0.431 772 L N 3.584 124.768 121.223 -0.066 0.000 2.261 772 L HA 0.198 4.448 4.340 -0.151 0.000 0.289 772 L C 0.292 177.093 176.870 -0.114 0.000 1.059 772 L CA 0.267 55.040 54.840 -0.112 0.000 0.816 772 L CB 0.186 42.257 42.059 0.019 0.000 1.191 772 L HN 0.738 nan 8.230 nan 0.000 0.431 773 L N 5.117 126.194 121.223 -0.243 0.000 2.068 773 L HA 0.119 4.368 4.340 -0.151 0.000 0.204 773 L C 0.207 177.056 176.870 -0.035 0.000 1.076 773 L CA 0.747 55.454 54.840 -0.221 0.000 0.753 773 L CB -0.128 41.647 42.059 -0.473 0.000 0.910 773 L HN 0.703 nan 8.230 nan 0.000 0.439 774 W N -1.749 119.519 121.300 -0.052 0.000 2.986 774 W HA 0.499 5.017 4.660 -0.235 0.000 0.345 774 W C -1.507 175.039 176.519 0.045 0.000 1.191 774 W CA -0.773 56.559 57.345 -0.020 0.000 1.170 774 W CB 1.070 30.494 29.460 -0.059 0.000 1.438 774 W HN -0.258 nan 8.180 nan 0.000 0.567 775 E N 1.457 121.956 120.200 0.499 0.000 2.263 775 E HA 0.561 4.820 4.350 -0.151 0.000 0.268 775 E C -0.993 175.818 176.600 0.352 0.000 0.884 775 E CA -0.836 55.816 56.400 0.420 0.000 0.766 775 E CB 3.162 33.021 29.700 0.264 0.000 1.196 775 E HN 0.290 nan 8.360 nan 0.000 0.416 776 I N 1.787 122.560 120.570 0.339 0.000 2.493 776 I HA 0.624 4.704 4.170 -0.151 0.000 0.298 776 I C 0.447 176.627 176.117 0.105 0.000 0.998 776 I CA -0.569 60.821 61.300 0.149 0.000 1.137 776 I CB 1.956 39.999 38.000 0.072 0.000 1.310 776 I HN 0.582 nan 8.210 nan 0.000 0.445 777 G N 2.613 111.439 108.800 0.044 0.000 2.866 777 G HA2 0.446 4.315 3.960 -0.151 0.000 0.289 777 G HA3 0.446 4.315 3.960 -0.151 0.000 0.289 777 G C 0.629 175.521 174.900 -0.013 0.000 1.396 777 G CA -0.225 44.889 45.100 0.023 0.000 0.848 777 G HN 0.481 nan 8.290 nan 0.000 0.515 778 V N -1.998 117.901 119.914 -0.025 0.000 2.594 778 V HA -0.066 3.963 4.120 -0.151 0.000 0.253 778 V C 1.848 177.925 176.094 -0.028 0.000 1.069 778 V CA 2.464 64.741 62.300 -0.037 0.000 1.082 778 V CB -0.575 31.223 31.823 -0.040 0.000 0.680 778 V HN 0.465 nan 8.190 nan 0.000 0.469 779 D N 0.323 120.713 120.400 -0.016 0.000 2.149 779 D HA -0.161 4.389 4.640 -0.151 0.000 0.198 779 D C 2.287 178.571 176.300 -0.026 0.000 0.990 779 D CA 1.803 55.794 54.000 -0.015 0.000 0.839 779 D CB -0.099 40.698 40.800 -0.004 0.000 0.948 779 D HN 0.555 nan 8.370 nan 0.000 0.460 780 Q N -0.354 119.427 119.800 -0.031 0.000 2.250 780 Q HA 0.057 4.306 4.340 -0.151 0.000 0.200 780 Q C 0.323 176.282 176.000 -0.068 0.000 0.941 780 Q CA 0.616 56.387 55.803 -0.053 0.000 0.872 780 Q CB 0.461 29.163 28.738 -0.061 0.000 0.965 780 Q HN -0.000 nan 8.270 nan 0.000 0.480 781 E N 0.336 120.498 120.200 -0.063 0.000 2.580 781 E HA 0.171 4.431 4.350 -0.151 0.000 0.248 781 E C -2.230 174.334 176.600 -0.060 0.000 1.018 781 E CA -2.370 53.987 56.400 -0.071 0.000 0.775 781 E CB 0.985 30.633 29.700 -0.086 0.000 1.378 781 E HN -0.123 nan 8.360 nan 0.000 0.401 782 P HA -0.150 nan 4.420 nan 0.000 0.217 782 P C -0.032 177.241 177.300 -0.046 0.000 1.148 782 P CA 1.097 64.171 63.100 -0.042 0.000 0.834 782 P CB 0.452 32.132 31.700 -0.035 0.000 0.783 783 D N -0.598 119.771 120.400 -0.051 0.000 2.358 783 D HA 0.100 4.649 4.640 -0.151 0.000 0.224 783 D C 0.571 176.832 176.300 -0.065 0.000 1.123 783 D CA -0.259 53.712 54.000 -0.049 0.000 0.833 783 D CB -0.084 40.689 40.800 -0.045 0.000 0.946 783 D HN 0.159 nan 8.370 nan 0.000 0.505 784 L N 1.070 122.245 121.223 -0.080 0.000 2.367 784 L HA 0.422 4.672 4.340 -0.151 0.000 0.275 784 L C 0.663 177.449 176.870 -0.140 0.000 1.129 784 L CA 0.230 55.009 54.840 -0.101 0.000 0.839 784 L CB 1.128 43.132 42.059 -0.092 0.000 1.133 784 L HN -0.055 nan 8.230 nan 0.000 0.453 785 G N 2.916 111.619 108.800 -0.160 0.000 2.971 785 G HA2 0.270 4.139 3.960 -0.151 0.000 0.235 785 G HA3 0.270 4.139 3.960 -0.151 0.000 0.235 785 G C -1.316 173.405 174.900 -0.298 0.000 1.351 785 G CA -0.631 44.329 45.100 -0.234 0.000 1.039 785 G HN 0.437 nan 8.290 nan 0.000 0.563 786 Y N 0.805 121.103 120.300 -0.003 0.000 2.605 786 Y HA 0.196 4.651 4.550 -0.159 0.000 0.336 786 Y C 1.341 177.101 175.900 -0.234 0.000 1.111 786 Y CA 0.082 58.140 58.100 -0.069 0.000 1.422 786 Y CB 0.689 39.254 38.460 0.175 0.000 1.193 786 Y HN 0.123 nan 8.280 nan 0.000 0.526 787 S N 5.039 120.613 115.700 -0.210 0.000 4.085 787 S HA 0.051 4.431 4.470 -0.151 0.000 0.189 787 S C 0.944 175.363 174.600 -0.302 0.000 1.392 787 S CA -0.250 57.800 58.200 -0.250 0.000 0.972 787 S CB -0.844 62.244 63.200 -0.186 0.000 1.482 787 S HN 0.565 nan 8.310 nan 0.000 0.446 788 F N 1.816 121.638 119.950 -0.213 0.000 2.325 788 F HA 0.101 4.550 4.527 -0.130 0.000 0.299 788 F C -1.266 174.487 175.800 -0.078 0.000 1.090 788 F CA -0.719 57.210 58.000 -0.118 0.000 1.392 788 F CB -1.520 37.512 39.000 0.053 0.000 1.053 788 F HN 0.220 nan 8.300 nan 0.000 0.521 789 P HA -0.019 nan 4.420 nan 0.000 0.266 789 P C -0.648 176.673 177.300 0.035 0.000 1.195 789 P CA 0.230 63.357 63.100 0.045 0.000 0.768 789 P CB 0.423 32.095 31.700 -0.047 0.000 0.838 790 K N 4.669 125.119 120.400 0.084 0.000 2.276 790 K HA 0.272 4.501 4.320 -0.151 0.000 0.285 790 K C -2.043 174.582 176.600 0.040 0.000 1.062 790 K CA -1.609 54.712 56.287 0.057 0.000 0.918 790 K CB 0.424 32.984 32.500 0.099 0.000 1.055 790 K HN 0.417 nan 8.250 nan 0.000 0.477 791 P HA 0.103 nan 4.420 nan 0.000 0.276 791 P C -0.635 176.689 177.300 0.041 0.000 1.252 791 P CA -0.386 62.722 63.100 0.013 0.000 0.802 791 P CB 1.023 32.720 31.700 -0.006 0.000 1.035 792 T N 0.548 115.131 114.554 0.048 0.000 2.856 792 T HA 0.360 4.620 4.350 -0.151 0.000 0.283 792 T C -0.412 174.346 174.700 0.097 0.000 1.008 792 T CA -0.424 61.721 62.100 0.075 0.000 0.997 792 T CB 0.986 69.890 68.868 0.060 0.000 0.992 792 T HN 0.070 nan 8.240 nan 0.000 0.454 793 V N 2.775 122.789 119.914 0.165 0.000 2.370 793 V HA 0.852 4.881 4.120 -0.151 0.000 0.283 793 V C 0.077 176.363 176.094 0.321 0.000 1.023 793 V CA -0.401 62.057 62.300 0.263 0.000 0.857 793 V CB 0.759 32.775 31.823 0.322 0.000 0.985 793 V HN 1.119 nan 8.190 nan 0.000 0.443 794 A N 4.705 127.628 122.820 0.172 0.000 2.602 794 A HA 0.900 5.130 4.320 -0.151 0.000 0.290 794 A C -0.949 176.205 177.584 -0.716 0.000 1.114 794 A CA -0.974 50.926 52.037 -0.228 0.000 0.683 794 A CB 1.697 20.576 19.000 -0.201 0.000 1.281 794 A HN 0.679 nan 8.150 nan 0.000 0.416 795 R N 0.430 120.122 120.500 -1.347 0.000 2.308 795 R HA 0.688 4.937 4.340 -0.151 0.000 0.305 795 R C -1.129 174.772 176.300 -0.665 0.000 1.053 795 R CA -0.039 55.257 56.100 -1.341 0.000 0.957 795 R CB -0.141 29.290 30.300 -1.448 0.000 1.022 795 R HN 0.607 nan 8.270 nan 0.000 0.461 796 L N 2.915 123.879 121.223 -0.432 0.000 2.304 796 L HA 0.389 4.638 4.340 -0.151 0.000 0.268 796 L C 1.074 177.837 176.870 -0.178 0.000 1.010 796 L CA -1.166 53.520 54.840 -0.256 0.000 0.813 796 L CB 1.436 43.462 42.059 -0.056 0.000 1.315 796 L HN 0.681 nan 8.230 nan 0.000 0.445 797 H N 1.259 120.361 119.070 0.055 0.000 2.567 797 H HA -0.041 4.424 4.556 -0.150 0.000 0.276 797 H C 0.835 176.213 175.328 0.084 0.000 1.016 797 H CA 0.604 56.702 56.048 0.083 0.000 1.186 797 H CB -0.030 29.812 29.762 0.134 0.000 1.351 797 H HN 0.508 nan 8.280 nan 0.000 0.605 798 N N -0.308 118.499 118.700 0.178 0.000 2.314 798 N HA 0.003 4.653 4.740 -0.151 0.000 0.200 798 N C 1.308 176.827 175.510 0.015 0.000 1.135 798 N CA 0.705 53.776 53.050 0.036 0.000 0.835 798 N CB 0.233 38.702 38.487 -0.030 0.000 0.989 798 N HN 0.281 nan 8.380 nan 0.000 0.478 799 G N -0.111 108.696 108.800 0.011 0.000 2.179 799 G HA2 -0.298 3.571 3.960 -0.151 0.000 0.260 799 G HA3 -0.298 3.571 3.960 -0.151 0.000 0.260 799 G C -0.185 174.732 174.900 0.028 0.000 0.977 799 G CA 0.645 45.747 45.100 0.003 0.000 0.641 799 G HN 0.558 nan 8.290 nan 0.000 0.533 800 K N -1.601 118.811 120.400 0.021 0.000 2.433 800 K HA 0.595 4.825 4.320 -0.151 0.000 0.252 800 K C -0.952 175.675 176.600 0.046 0.000 1.015 800 K CA -1.151 55.198 56.287 0.104 0.000 0.860 800 K CB 1.335 33.901 32.500 0.109 0.000 1.359 800 K HN 0.032 nan 8.250 nan 0.000 0.452 801 W N 0.799 122.135 121.300 0.061 0.000 2.316 801 W HA 0.547 5.108 4.660 -0.166 0.000 0.321 801 W C -0.022 176.517 176.519 0.034 0.000 1.203 801 W CA 0.238 57.621 57.345 0.064 0.000 1.214 801 W CB 1.440 30.982 29.460 0.136 0.000 1.169 801 W HN 0.642 nan 8.180 nan 0.000 0.561 802 A N 1.332 124.269 122.820 0.194 0.000 2.593 802 A HA 0.774 5.003 4.320 -0.151 0.000 0.290 802 A C -1.783 175.875 177.584 0.125 0.000 1.126 802 A CA -0.801 51.302 52.037 0.110 0.000 0.695 802 A CB 1.184 20.197 19.000 0.022 0.000 1.290 802 A HN 0.291 nan 8.150 nan 0.000 0.414 803 V N 1.236 121.207 119.914 0.096 0.000 2.364 803 V HA 0.437 4.467 4.120 -0.151 0.000 0.272 803 V C -0.530 175.573 176.094 0.016 0.000 1.036 803 V CA -0.275 62.086 62.300 0.102 0.000 0.880 803 V CB 1.146 33.083 31.823 0.189 0.000 0.991 803 V HN 0.595 nan 8.190 nan 0.000 0.460 804 V N 4.934 124.846 119.914 -0.004 0.000 2.357 804 V HA 0.686 4.716 4.120 -0.151 0.000 0.284 804 V C 0.103 176.163 176.094 -0.057 0.000 1.018 804 V CA -0.049 62.212 62.300 -0.065 0.000 0.841 804 V CB 1.584 33.350 31.823 -0.095 0.000 0.991 804 V HN 0.952 nan 8.190 nan 0.000 0.437 805 T N 3.042 117.545 114.554 -0.086 0.000 2.762 805 T HA 0.686 4.945 4.350 -0.151 0.000 0.301 805 T C 0.008 174.647 174.700 -0.101 0.000 1.299 805 T CA 0.156 62.216 62.100 -0.068 0.000 1.005 805 T CB 1.866 70.705 68.868 -0.048 0.000 1.377 805 T HN 0.896 nan 8.240 nan 0.000 0.504 806 G N 1.289 110.048 108.800 -0.069 0.000 2.507 806 G HA2 0.298 4.167 3.960 -0.151 0.000 0.271 806 G HA3 0.298 4.167 3.960 -0.151 0.000 0.271 806 G C 1.070 175.908 174.900 -0.104 0.000 1.189 806 G CA -0.297 44.761 45.100 -0.069 0.000 0.859 806 G HN 0.801 nan 8.290 nan 0.000 0.542 807 N N 0.703 119.345 118.700 -0.095 0.000 2.453 807 N HA 0.110 4.760 4.740 -0.151 0.000 0.183 807 N C 1.078 176.500 175.510 -0.147 0.000 1.041 807 N CA 1.092 54.079 53.050 -0.105 0.000 0.900 807 N CB -0.096 38.345 38.487 -0.076 0.000 0.961 807 N HN 1.365 nan 8.380 nan 0.000 0.443 808 G N -0.408 108.259 108.800 -0.222 0.000 2.610 808 G HA2 -0.170 3.699 3.960 -0.151 0.000 0.304 808 G HA3 -0.170 3.699 3.960 -0.151 0.000 0.304 808 G C -1.493 173.227 174.900 -0.299 0.000 1.309 808 G CA -0.327 44.491 45.100 -0.470 0.000 0.906 808 G HN 0.220 nan 8.290 nan 0.000 0.521 809 Y N -0.104 120.206 120.300 0.016 0.000 2.487 809 Y HA 0.660 5.140 4.550 -0.117 0.000 0.337 809 Y C 1.369 177.363 175.900 0.157 0.000 1.076 809 Y CA -0.710 57.386 58.100 -0.008 0.000 1.115 809 Y CB 1.821 40.013 38.460 -0.447 0.000 1.235 809 Y HN 1.314 nan 8.280 nan 0.000 0.468 810 S N -0.253 115.663 115.700 0.361 0.000 3.698 810 S HA -0.180 4.200 4.470 -0.151 0.000 0.338 810 S C 0.178 174.857 174.600 0.130 0.000 1.089 810 S CA 0.547 58.934 58.200 0.312 0.000 0.991 810 S CB -1.989 61.532 63.200 0.536 0.000 0.909 810 S HN 0.860 nan 8.310 nan 0.000 0.485 811 S N 0.144 115.885 115.700 0.069 0.000 2.608 811 S HA 0.541 4.920 4.470 -0.151 0.000 0.261 811 S C 1.312 175.922 174.600 0.017 0.000 1.314 811 S CA -0.036 58.155 58.200 -0.014 0.000 0.992 811 S CB 0.446 63.636 63.200 -0.017 0.000 0.935 811 S HN 0.282 nan 8.310 nan 0.000 0.564 812 M N 1.637 121.233 119.600 -0.007 0.000 2.147 812 M HA -0.210 4.180 4.480 -0.151 0.000 0.253 812 M C 0.827 177.144 176.300 0.027 0.000 1.075 812 M CA 1.993 57.299 55.300 0.010 0.000 1.085 812 M CB -0.936 31.662 32.600 -0.004 0.000 1.305 812 M HN 0.750 nan 8.290 nan 0.000 0.409 813 N N -0.033 118.681 118.700 0.024 0.000 2.273 813 N HA 0.046 4.696 4.740 -0.151 0.000 0.231 813 N C -0.664 174.873 175.510 0.045 0.000 1.134 813 N CA 0.286 53.355 53.050 0.031 0.000 0.856 813 N CB 0.115 38.612 38.487 0.017 0.000 1.068 813 N HN 0.389 nan 8.380 nan 0.000 0.510 814 D N 0.797 121.235 120.400 0.063 0.000 2.792 814 D HA -0.183 4.366 4.640 -0.151 0.000 0.231 814 D C -0.008 176.341 176.300 0.081 0.000 1.160 814 D CA 1.244 55.298 54.000 0.089 0.000 0.697 814 D CB -0.707 40.151 40.800 0.098 0.000 1.070 814 D HN 0.441 nan 8.370 nan 0.000 0.426 815 K N -0.210 120.222 120.400 0.054 0.000 2.109 815 K HA 0.681 4.911 4.320 -0.151 0.000 0.243 815 K C 0.171 176.798 176.600 0.045 0.000 1.006 815 K CA -0.515 55.795 56.287 0.038 0.000 0.917 815 K CB 1.262 33.765 32.500 0.004 0.000 1.081 815 K HN 0.071 nan 8.250 nan 0.000 0.468 816 A N 0.644 123.476 122.820 0.022 0.000 2.343 816 A HA 0.777 5.006 4.320 -0.151 0.000 0.316 816 A C -1.305 176.245 177.584 -0.057 0.000 1.104 816 A CA -0.532 51.520 52.037 0.024 0.000 0.768 816 A CB 1.337 20.383 19.000 0.076 0.000 1.213 816 A HN 0.659 nan 8.150 nan 0.000 0.456 817 A N 1.509 124.298 122.820 -0.052 0.000 2.589 817 A HA 0.625 4.855 4.320 -0.151 0.000 0.296 817 A C -1.480 176.012 177.584 -0.154 0.000 1.062 817 A CA -0.492 51.489 52.037 -0.094 0.000 0.686 817 A CB 0.967 19.913 19.000 -0.090 0.000 1.282 817 A HN 1.649 nan 8.150 nan 0.000 0.404 818 L N 1.978 123.017 121.223 -0.305 0.000 2.290 818 L HA 0.610 4.860 4.340 -0.151 0.000 0.284 818 L C -0.850 175.839 176.870 -0.303 0.000 1.078 818 L CA -0.006 54.546 54.840 -0.481 0.000 0.815 818 L CB 0.424 41.801 42.059 -1.136 0.000 1.162 818 L HN 0.569 nan 8.230 nan 0.000 0.435 819 L N 6.817 127.904 121.223 -0.226 0.000 2.282 819 L HA 0.474 4.724 4.340 -0.151 0.000 0.288 819 L C -0.506 176.269 176.870 -0.158 0.000 1.033 819 L CA -0.405 54.334 54.840 -0.168 0.000 0.807 819 L CB 1.371 43.348 42.059 -0.137 0.000 1.209 819 L HN 0.553 nan 8.230 nan 0.000 0.423 820 I N 5.081 125.572 120.570 -0.132 0.000 2.405 820 I HA 0.359 4.439 4.170 -0.151 0.000 0.280 820 I C -0.350 175.701 176.117 -0.111 0.000 1.027 820 I CA -0.239 61.002 61.300 -0.098 0.000 1.161 820 I CB 1.315 39.295 38.000 -0.033 0.000 1.300 820 I HN 0.458 nan 8.210 nan 0.000 0.463 821 I N 4.609 125.098 120.570 -0.134 0.000 2.336 821 I HA 0.178 4.257 4.170 -0.151 0.000 0.292 821 I C 0.163 176.161 176.117 -0.198 0.000 0.991 821 I CA -0.595 60.562 61.300 -0.239 0.000 1.227 821 I CB 1.314 39.107 38.000 -0.345 0.000 1.366 821 I HN 0.483 nan 8.210 nan 0.000 0.466 822 D N 4.967 125.224 120.400 -0.239 0.000 2.487 822 D HA -0.053 4.497 4.640 -0.151 0.000 0.243 822 D C 0.995 177.199 176.300 -0.161 0.000 1.154 822 D CA 0.012 53.914 54.000 -0.162 0.000 0.876 822 D CB 0.906 41.602 40.800 -0.173 0.000 1.161 822 D HN 0.450 nan 8.370 nan 0.000 0.478 823 M N 3.615 123.198 119.600 -0.029 0.000 2.082 823 M HA -0.178 4.211 4.480 -0.151 0.000 0.258 823 M C 1.696 177.852 176.300 -0.241 0.000 1.069 823 M CA 1.918 57.208 55.300 -0.018 0.000 1.102 823 M CB -0.406 32.190 32.600 -0.007 0.000 1.336 823 M HN 0.698 nan 8.290 nan 0.000 0.404 824 E N -1.831 118.106 120.200 -0.438 0.000 2.028 824 E HA -0.164 4.096 4.350 -0.151 0.000 0.191 824 E C 1.457 177.970 176.600 -0.146 0.000 0.988 824 E CA 1.821 57.914 56.400 -0.510 0.000 0.799 824 E CB -0.078 29.486 29.700 -0.226 0.000 0.755 824 E HN 0.530 nan 8.360 nan 0.000 0.447 825 T N -1.338 113.116 114.554 -0.168 0.000 3.035 825 T HA 0.148 4.407 4.350 -0.151 0.000 0.259 825 T C 1.167 175.587 174.700 -0.468 0.000 1.078 825 T CA 0.766 62.753 62.100 -0.188 0.000 1.132 825 T CB 0.329 69.096 68.868 -0.168 0.000 0.900 825 T HN 0.490 nan 8.240 nan 0.000 0.480 826 G N 1.585 109.782 108.800 -1.006 0.000 2.179 826 G HA2 -0.142 3.727 3.960 -0.151 0.000 0.260 826 G HA3 -0.142 3.727 3.960 -0.151 0.000 0.260 826 G C 0.302 174.671 174.900 -0.886 0.000 0.977 826 G CA 0.027 44.010 45.100 -1.863 0.000 0.641 826 G HN 0.897 nan 8.290 nan 0.000 0.533 827 A N 0.502 123.009 122.820 -0.522 0.000 2.425 827 A HA 0.590 4.820 4.320 -0.151 0.000 0.242 827 A C 0.785 178.184 177.584 -0.308 0.000 1.077 827 A CA -0.003 51.838 52.037 -0.326 0.000 0.781 827 A CB 0.220 19.090 19.000 -0.217 0.000 1.020 827 A HN 0.651 nan 8.150 nan 0.000 0.494 828 I N 3.393 123.825 120.570 -0.230 0.000 2.293 828 I HA 0.038 4.118 4.170 -0.151 0.000 0.299 828 I C 1.392 177.423 176.117 -0.143 0.000 1.153 828 I CA 0.438 61.624 61.300 -0.189 0.000 1.302 828 I CB -0.901 37.008 38.000 -0.152 0.000 1.460 828 I HN 0.736 nan 8.210 nan 0.000 0.552 829 T N 5.308 119.782 114.554 -0.134 0.000 2.720 829 T HA -0.062 4.198 4.350 -0.151 0.000 0.268 829 T C 0.973 175.628 174.700 -0.074 0.000 1.037 829 T CA 1.379 63.422 62.100 -0.095 0.000 1.144 829 T CB 0.036 68.867 68.868 -0.063 0.000 0.864 829 T HN 0.366 nan 8.240 nan 0.000 0.444 830 R N 0.396 120.865 120.500 -0.053 0.000 2.579 830 R HA 0.421 4.671 4.340 -0.151 0.000 0.260 830 R C -1.486 174.782 176.300 -0.053 0.000 1.103 830 R CA -0.719 55.363 56.100 -0.030 0.000 0.942 830 R CB 1.746 32.084 30.300 0.063 0.000 1.251 830 R HN 0.139 nan 8.270 nan 0.000 0.450 831 K N 2.732 123.097 120.400 -0.059 0.000 2.394 831 K HA 0.411 4.641 4.320 -0.151 0.000 0.260 831 K C -0.935 175.629 176.600 -0.060 0.000 0.967 831 K CA -0.620 55.619 56.287 -0.080 0.000 0.855 831 K CB 0.803 33.256 32.500 -0.078 0.000 1.101 831 K HN 0.196 nan 8.250 nan 0.000 0.433 832 L N 4.213 125.386 121.223 -0.084 0.000 2.314 832 L HA 0.315 4.564 4.340 -0.151 0.000 0.275 832 L C 0.043 176.907 176.870 -0.010 0.000 1.068 832 L CA -0.026 54.804 54.840 -0.016 0.000 0.894 832 L CB 0.660 42.731 42.059 0.020 0.000 1.275 832 L HN 0.731 nan 8.230 nan 0.000 0.432 833 E N 1.421 121.597 120.200 -0.040 0.000 2.383 833 E HA 0.335 4.595 4.350 -0.151 0.000 0.264 833 E C -1.054 175.454 176.600 -0.155 0.000 1.050 833 E CA -0.221 56.128 56.400 -0.084 0.000 0.896 833 E CB 1.458 31.113 29.700 -0.074 0.000 0.982 833 E HN 0.256 nan 8.360 nan 0.000 0.424 834 V N 3.350 123.090 119.914 -0.290 0.000 2.715 834 V HA 0.135 4.165 4.120 -0.151 0.000 0.310 834 V C 0.639 176.499 176.094 -0.389 0.000 1.054 834 V CA -0.277 61.650 62.300 -0.622 0.000 0.928 834 V CB 2.074 33.117 31.823 -1.301 0.000 1.007 834 V HN 0.946 nan 8.190 nan 0.000 0.437 835 T N 3.022 117.401 114.554 -0.292 0.000 2.755 835 T HA 0.281 4.541 4.350 -0.151 0.000 0.251 835 T C 1.004 175.757 174.700 0.088 0.000 1.044 835 T CA 1.081 63.151 62.100 -0.051 0.000 1.154 835 T CB -0.521 68.357 68.868 0.018 0.000 0.866 835 T HN 1.466 nan 8.240 nan 0.000 0.416 836 G N 1.693 110.678 108.800 0.308 0.000 2.575 836 G HA2 -0.277 3.593 3.960 -0.151 0.000 0.267 836 G HA3 -0.277 3.593 3.960 -0.151 0.000 0.267 836 G C -0.527 174.492 174.900 0.198 0.000 1.264 836 G CA -0.318 45.034 45.100 0.420 0.000 0.935 836 G HN 0.601 nan 8.290 nan 0.000 0.568 837 R N 1.121 121.713 120.500 0.154 0.000 2.234 837 R HA 0.540 4.790 4.340 -0.151 0.000 0.324 837 R C 0.923 177.274 176.300 0.084 0.000 1.054 837 R CA 0.283 56.439 56.100 0.092 0.000 0.912 837 R CB 0.970 31.311 30.300 0.068 0.000 1.030 837 R HN 0.846 nan 8.270 nan 0.000 0.455 838 T N -0.904 113.689 114.554 0.064 0.000 2.874 838 T HA 0.416 4.675 4.350 -0.151 0.000 0.281 838 T C 1.264 175.993 174.700 0.049 0.000 0.994 838 T CA -0.075 62.058 62.100 0.054 0.000 1.015 838 T CB 1.567 70.460 68.868 0.042 0.000 1.028 838 T HN 0.765 nan 8.240 nan 0.000 0.523 839 G N -0.258 108.570 108.800 0.047 0.000 2.189 839 G HA2 -0.194 3.675 3.960 -0.151 0.000 0.267 839 G HA3 -0.194 3.675 3.960 -0.151 0.000 0.267 839 G C 0.027 174.957 174.900 0.051 0.000 0.975 839 G CA 0.170 45.296 45.100 0.044 0.000 0.644 839 G HN 1.117 nan 8.290 nan 0.000 0.537 840 V N 1.305 121.255 119.914 0.061 0.000 2.487 840 V HA 0.502 4.531 4.120 -0.151 0.000 0.298 840 V C -1.909 174.237 176.094 0.086 0.000 1.028 840 V CA -1.758 60.582 62.300 0.068 0.000 0.860 840 V CB 2.108 33.970 31.823 0.065 0.000 0.991 840 V HN 0.072 nan 8.190 nan 0.000 0.427 841 P HA 0.075 nan 4.420 nan 0.000 0.263 841 P C -0.658 176.722 177.300 0.133 0.000 1.175 841 P CA 0.570 63.741 63.100 0.119 0.000 0.761 841 P CB 0.344 32.123 31.700 0.131 0.000 0.794 842 N N 0.913 119.703 118.700 0.149 0.000 2.732 842 N HA 0.782 5.432 4.740 -0.151 0.000 0.259 842 N C -1.415 174.218 175.510 0.205 0.000 1.402 842 N CA -0.525 52.628 53.050 0.173 0.000 0.829 842 N CB 2.262 40.849 38.487 0.165 0.000 1.495 842 N HN 0.441 nan 8.380 nan 0.000 0.511 843 G N 0.403 109.356 108.800 0.256 0.000 2.633 843 G HA2 0.389 4.259 3.960 -0.151 0.000 0.299 843 G HA3 0.389 4.259 3.960 -0.151 0.000 0.299 843 G C -2.120 172.990 174.900 0.350 0.000 1.501 843 G CA -0.601 44.690 45.100 0.318 0.000 0.887 843 G HN 0.460 nan 8.290 nan 0.000 0.561 844 L N 1.569 122.927 121.223 0.224 0.000 2.326 844 L HA 0.749 4.998 4.340 -0.151 0.000 0.278 844 L C 0.764 177.768 176.870 0.224 0.000 1.092 844 L CA 0.109 55.089 54.840 0.234 0.000 0.810 844 L CB 1.424 43.558 42.059 0.125 0.000 1.153 844 L HN 0.557 nan 8.230 nan 0.000 0.439 845 S N 1.107 116.990 115.700 0.304 0.000 2.647 845 S HA 0.418 4.797 4.470 -0.151 0.000 0.284 845 S C -0.259 174.453 174.600 0.187 0.000 1.134 845 S CA -0.723 57.649 58.200 0.286 0.000 1.027 845 S CB 0.848 64.285 63.200 0.395 0.000 1.180 845 S HN 0.712 nan 8.310 nan 0.000 0.521 846 S N 3.863 119.682 115.700 0.199 0.000 2.546 846 S HA 0.166 4.546 4.470 -0.151 0.000 0.290 846 S C -2.120 172.577 174.600 0.162 0.000 1.262 846 S CA -0.528 57.767 58.200 0.158 0.000 1.083 846 S CB -0.310 62.999 63.200 0.182 0.000 0.859 846 S HN 0.417 nan 8.310 nan 0.000 0.495 847 P HA 0.457 nan 4.420 nan 0.000 0.285 847 P C -0.799 176.586 177.300 0.142 0.000 1.269 847 P CA -0.973 62.209 63.100 0.137 0.000 0.844 847 P CB 0.915 32.648 31.700 0.055 0.000 1.094 848 R N 1.645 122.256 120.500 0.185 0.000 2.409 848 R HA 0.500 4.749 4.340 -0.151 0.000 0.313 848 R C -1.123 175.288 176.300 0.185 0.000 0.953 848 R CA -0.721 55.479 56.100 0.166 0.000 0.849 848 R CB -0.243 30.154 30.300 0.162 0.000 1.171 848 R HN 0.236 nan 8.270 nan 0.000 0.458 849 L N 2.823 124.111 121.223 0.108 0.000 2.375 849 L HA 0.706 4.955 4.340 -0.151 0.000 0.271 849 L C -0.071 176.841 176.870 0.070 0.000 1.107 849 L CA 0.009 54.892 54.840 0.072 0.000 0.806 849 L CB 1.624 43.675 42.059 -0.012 0.000 1.146 849 L HN 0.860 nan 8.230 nan 0.000 0.447 850 A N 1.617 124.485 122.820 0.080 0.000 2.355 850 A HA 0.614 4.843 4.320 -0.151 0.000 0.317 850 A C -1.167 176.359 177.584 -0.097 0.000 1.094 850 A CA -0.450 51.600 52.037 0.023 0.000 0.764 850 A CB 0.915 20.014 19.000 0.165 0.000 1.230 850 A HN 0.606 nan 8.150 nan 0.000 0.448 851 D N 1.705 122.009 120.400 -0.160 0.000 2.446 851 D HA 0.248 4.797 4.640 -0.151 0.000 0.251 851 D C -0.398 175.749 176.300 -0.256 0.000 1.137 851 D CA -0.374 53.486 54.000 -0.232 0.000 0.890 851 D CB 0.510 41.202 40.800 -0.180 0.000 1.071 851 D HN 0.300 nan 8.370 nan 0.000 0.528 852 N N 2.605 121.028 118.700 -0.462 0.000 2.370 852 N HA 0.007 4.657 4.740 -0.151 0.000 0.198 852 N C 0.261 175.657 175.510 -0.190 0.000 1.156 852 N CA 0.092 52.931 53.050 -0.351 0.000 0.839 852 N CB 0.044 38.283 38.487 -0.412 0.000 0.989 852 N HN 0.518 nan 8.380 nan 0.000 0.468 853 N N -1.487 117.118 118.700 -0.158 0.000 2.307 853 N HA 0.017 4.667 4.740 -0.151 0.000 0.248 853 N C -0.721 174.795 175.510 0.009 0.000 1.322 853 N CA -0.236 52.834 53.050 0.034 0.000 0.861 853 N CB -0.035 38.551 38.487 0.164 0.000 1.303 853 N HN -0.280 nan 8.380 nan 0.000 0.498 854 S N 1.465 117.146 115.700 -0.032 0.000 3.378 854 S HA -0.167 4.212 4.470 -0.151 0.000 0.365 854 S C 0.031 174.596 174.600 -0.059 0.000 0.951 854 S CA 1.294 59.470 58.200 -0.040 0.000 1.274 854 S CB -1.251 61.951 63.200 0.004 0.000 0.915 854 S HN 0.819 nan 8.310 nan 0.000 0.513 855 D N -1.232 119.115 120.400 -0.089 0.000 2.503 855 D HA 0.392 4.941 4.640 -0.151 0.000 0.218 855 D C 1.172 177.378 176.300 -0.157 0.000 1.183 855 D CA 0.460 54.402 54.000 -0.096 0.000 0.827 855 D CB -0.264 40.503 40.800 -0.055 0.000 1.034 855 D HN 0.720 nan 8.370 nan 0.000 0.510 856 G N -0.210 108.475 108.800 -0.193 0.000 2.179 856 G HA2 -0.236 3.634 3.960 -0.151 0.000 0.260 856 G HA3 -0.236 3.634 3.960 -0.151 0.000 0.260 856 G C -0.009 174.696 174.900 -0.325 0.000 0.977 856 G CA 0.356 45.306 45.100 -0.250 0.000 0.641 856 G HN 0.417 nan 8.290 nan 0.000 0.533 857 V N 1.241 120.961 119.914 -0.323 0.000 2.384 857 V HA 0.761 4.791 4.120 -0.151 0.000 0.287 857 V C 0.861 176.716 176.094 -0.399 0.000 1.020 857 V CA -0.560 61.471 62.300 -0.447 0.000 0.850 857 V CB 1.308 32.797 31.823 -0.557 0.000 0.987 857 V HN 1.124 nan 8.190 nan 0.000 0.436 858 A N 3.362 125.953 122.820 -0.383 0.000 2.520 858 A HA 0.246 4.476 4.320 -0.151 0.000 0.245 858 A C 0.746 178.191 177.584 -0.232 0.000 1.072 858 A CA 0.038 51.907 52.037 -0.280 0.000 0.761 858 A CB -0.014 18.834 19.000 -0.254 0.000 1.004 858 A HN 0.893 nan 8.150 nan 0.000 0.499 859 D N 0.144 120.399 120.400 -0.241 0.000 2.463 859 D HA 0.154 4.703 4.640 -0.151 0.000 0.237 859 D C -0.455 175.537 176.300 -0.514 0.000 1.013 859 D CA 1.317 55.118 54.000 -0.331 0.000 0.910 859 D CB 0.184 40.613 40.800 -0.619 0.000 1.080 859 D HN 0.620 nan 8.370 nan 0.000 0.498 860 Y N -0.056 120.170 120.300 -0.124 0.000 2.609 860 Y HA 0.610 5.068 4.550 -0.153 0.000 0.342 860 Y C -0.502 175.322 175.900 -0.127 0.000 1.058 860 Y CA -1.465 56.540 58.100 -0.159 0.000 1.055 860 Y CB 1.939 40.282 38.460 -0.194 0.000 1.292 860 Y HN -0.198 nan 8.280 nan 0.000 0.476 861 A N 0.796 123.642 122.820 0.044 0.000 2.422 861 A HA 0.827 5.057 4.320 -0.151 0.000 0.302 861 A C -2.319 175.331 177.584 0.109 0.000 1.041 861 A CA -0.662 51.437 52.037 0.103 0.000 0.708 861 A CB 0.790 19.798 19.000 0.013 0.000 1.257 861 A HN 0.628 nan 8.150 nan 0.000 0.414 862 Y N 0.345 120.767 120.300 0.202 0.000 2.409 862 Y HA 0.713 5.170 4.550 -0.154 0.000 0.343 862 Y C 0.358 176.391 175.900 0.222 0.000 0.973 862 Y CA -0.115 58.102 58.100 0.196 0.000 1.064 862 Y CB 2.551 41.069 38.460 0.098 0.000 1.207 862 Y HN 1.066 nan 8.280 nan 0.000 0.452 863 A N 1.479 124.554 122.820 0.424 0.000 2.540 863 A HA 0.735 4.964 4.320 -0.151 0.000 0.297 863 A C -0.498 177.284 177.584 0.330 0.000 1.056 863 A CA -0.264 51.989 52.037 0.360 0.000 0.700 863 A CB 0.816 20.042 19.000 0.378 0.000 1.280 863 A HN 0.913 nan 8.150 nan 0.000 0.398 864 G N 0.429 109.370 108.800 0.235 0.000 2.522 864 G HA2 0.625 4.494 3.960 -0.151 0.000 0.304 864 G HA3 0.625 4.494 3.960 -0.151 0.000 0.304 864 G C -0.735 174.355 174.900 0.316 0.000 1.210 864 G CA 0.207 45.414 45.100 0.178 0.000 0.960 864 G HN 1.031 nan 8.290 nan 0.000 0.497 865 D N -1.840 118.737 120.400 0.295 0.000 2.636 865 D HA 0.218 4.768 4.640 -0.151 0.000 0.275 865 D C 1.248 177.692 176.300 0.240 0.000 1.130 865 D CA -0.916 53.290 54.000 0.344 0.000 1.031 865 D CB 0.581 41.661 40.800 0.467 0.000 1.451 865 D HN 0.183 nan 8.370 nan 0.000 0.505 866 L N -0.756 120.593 121.223 0.210 0.000 2.265 866 L HA -0.111 4.139 4.340 -0.151 0.000 0.215 866 L C 1.992 178.936 176.870 0.123 0.000 1.117 866 L CA 1.116 56.022 54.840 0.110 0.000 0.782 866 L CB -0.419 41.681 42.059 0.068 0.000 0.914 866 L HN 0.410 nan 8.230 nan 0.000 0.441 867 Q N -0.439 119.452 119.800 0.152 0.000 2.403 867 Q HA 0.061 4.310 4.340 -0.151 0.000 0.203 867 Q C 1.407 177.449 176.000 0.070 0.000 0.932 867 Q CA 0.530 56.402 55.803 0.115 0.000 0.945 867 Q CB 0.478 29.301 28.738 0.141 0.000 1.045 867 Q HN 0.588 nan 8.270 nan 0.000 0.511 868 G N 1.180 110.029 108.800 0.081 0.000 2.157 868 G HA2 -0.200 3.669 3.960 -0.151 0.000 0.248 868 G HA3 -0.200 3.669 3.960 -0.151 0.000 0.248 868 G C -0.193 174.667 174.900 -0.068 0.000 0.979 868 G CA -0.277 44.852 45.100 0.048 0.000 0.650 868 G HN 0.251 nan 8.290 nan 0.000 0.529 869 N N 0.517 119.131 118.700 -0.143 0.000 2.499 869 N HA 0.394 5.044 4.740 -0.151 0.000 0.281 869 N C -0.418 174.746 175.510 -0.577 0.000 1.098 869 N CA -0.293 52.457 53.050 -0.500 0.000 0.979 869 N CB 1.787 39.779 38.487 -0.824 0.000 1.121 869 N HN 0.157 nan 8.380 nan 0.000 0.466 870 L N 3.879 124.717 121.223 -0.641 0.000 2.264 870 L HA 0.406 4.656 4.340 -0.151 0.000 0.287 870 L C -1.075 175.526 176.870 -0.449 0.000 1.039 870 L CA -0.487 54.028 54.840 -0.542 0.000 0.829 870 L CB -0.326 41.203 42.059 -0.882 0.000 1.211 870 L HN 0.530 nan 8.230 nan 0.000 0.427 871 W N 5.395 126.644 121.300 -0.085 0.000 2.448 871 W HA 0.587 5.156 4.660 -0.153 0.000 0.339 871 W C 0.426 176.756 176.519 -0.315 0.000 1.124 871 W CA -0.555 56.651 57.345 -0.232 0.000 1.262 871 W CB 1.136 30.366 29.460 -0.383 0.000 1.251 871 W HN 0.402 nan 8.180 nan 0.000 0.597 872 R N 1.631 121.937 120.500 -0.322 0.000 2.740 872 R HA 0.646 4.895 4.340 -0.151 0.000 0.282 872 R C -1.792 174.031 176.300 -0.794 0.000 0.969 872 R CA -0.775 54.967 56.100 -0.597 0.000 0.918 872 R CB 1.165 30.983 30.300 -0.802 0.000 1.175 872 R HN 0.483 nan 8.270 nan 0.000 0.464 873 F N 1.182 120.941 119.950 -0.319 0.000 2.540 873 F HA 0.294 4.739 4.527 -0.136 0.000 0.317 873 F C -0.366 175.338 175.800 -0.160 0.000 1.104 873 F CA -0.953 56.919 58.000 -0.213 0.000 0.913 873 F CB 1.987 40.885 39.000 -0.171 0.000 1.170 873 F HN 0.316 nan 8.300 nan 0.000 0.450 874 D N 3.670 124.096 120.400 0.042 0.000 2.316 874 D HA 0.313 4.863 4.640 -0.151 0.000 0.245 874 D C 0.190 176.438 176.300 -0.086 0.000 1.171 874 D CA 0.109 54.142 54.000 0.055 0.000 0.856 874 D CB 1.329 42.162 40.800 0.056 0.000 1.090 874 D HN 0.455 nan 8.370 nan 0.000 0.476 875 L N 3.979 125.037 121.223 -0.274 0.000 3.073 875 L HA 0.354 4.603 4.340 -0.151 0.000 0.242 875 L C 0.208 176.938 176.870 -0.235 0.000 1.317 875 L CA -0.212 54.213 54.840 -0.691 0.000 1.081 875 L CB -0.690 40.901 42.059 -0.780 0.000 1.456 875 L HN 0.293 nan 8.230 nan 0.000 0.525 876 I N -3.799 116.767 120.570 -0.008 0.000 3.042 876 I HA 0.835 4.914 4.170 -0.151 0.000 0.310 876 I C 0.247 176.403 176.117 0.064 0.000 1.117 876 I CA -1.135 60.140 61.300 -0.042 0.000 1.003 876 I CB 1.651 39.517 38.000 -0.223 0.000 1.228 876 I HN -0.062 nan 8.210 nan 0.000 0.443 877 A N 1.854 124.655 122.820 -0.031 0.000 2.448 877 A HA 0.472 4.701 4.320 -0.151 0.000 0.239 877 A C 1.333 178.901 177.584 -0.028 0.000 1.080 877 A CA 0.465 52.486 52.037 -0.027 0.000 0.779 877 A CB -0.213 18.748 19.000 -0.064 0.000 1.026 877 A HN 1.119 nan 8.150 nan 0.000 0.499 878 G N 0.708 109.494 108.800 -0.023 0.000 2.480 878 G HA2 -0.106 3.764 3.960 -0.151 0.000 0.216 878 G HA3 -0.106 3.764 3.960 -0.151 0.000 0.216 878 G C 0.910 175.790 174.900 -0.033 0.000 1.200 878 G CA 1.333 46.421 45.100 -0.020 0.000 0.782 878 G HN 0.712 nan 8.290 nan 0.000 0.554 879 K N -0.871 119.505 120.400 -0.041 0.000 2.284 879 K HA 0.456 4.686 4.320 -0.151 0.000 0.243 879 K C 0.463 177.023 176.600 -0.067 0.000 1.075 879 K CA 0.333 56.592 56.287 -0.047 0.000 0.868 879 K CB 0.623 33.096 32.500 -0.045 0.000 1.157 879 K HN 0.428 nan 8.250 nan 0.000 0.512 880 V N -3.194 116.676 119.914 -0.073 0.000 3.130 880 V HA 0.484 4.514 4.120 -0.151 0.000 0.308 880 V C -0.608 175.432 176.094 -0.090 0.000 1.413 880 V CA -0.805 61.433 62.300 -0.102 0.000 1.053 880 V CB 2.027 33.782 31.823 -0.113 0.000 1.075 880 V HN 0.667 nan 8.190 nan 0.000 0.465 881 N N -1.394 117.243 118.700 -0.107 0.000 2.160 881 N HA 0.252 4.902 4.740 -0.151 0.000 0.226 881 N C 1.037 176.499 175.510 -0.079 0.000 1.256 881 N CA 0.653 53.656 53.050 -0.079 0.000 0.890 881 N CB 0.334 38.779 38.487 -0.070 0.000 1.116 881 N HN 0.866 nan 8.380 nan 0.000 0.517 882 Q N -0.389 119.351 119.800 -0.099 0.000 1.798 882 Q HA -0.378 3.871 4.340 -0.151 0.000 0.171 882 Q C 0.338 176.290 176.000 -0.080 0.000 2.945 882 Q CA 2.567 58.317 55.803 -0.088 0.000 0.187 882 Q CB -1.335 27.370 28.738 -0.056 0.000 0.218 882 Q HN 0.439 nan 8.270 nan 0.000 0.357 883 D N 0.659 121.027 120.400 -0.054 0.000 2.149 883 D HA -0.102 4.448 4.640 -0.151 0.000 0.198 883 D C 0.743 177.022 176.300 -0.035 0.000 0.990 883 D CA 1.759 55.740 54.000 -0.032 0.000 0.839 883 D CB -0.180 40.610 40.800 -0.017 0.000 0.948 883 D HN 0.611 nan 8.370 nan 0.000 0.460 884 D N -1.205 119.159 120.400 -0.060 0.000 2.714 884 D HA 0.045 4.595 4.640 -0.151 0.000 0.264 884 D C -2.249 173.964 176.300 -0.145 0.000 1.231 884 D CA -1.184 52.782 54.000 -0.056 0.000 0.802 884 D CB 1.296 42.105 40.800 0.015 0.000 1.319 884 D HN -0.023 nan 8.370 nan 0.000 0.528 885 P HA -0.116 nan 4.420 nan 0.000 0.224 885 P C 0.575 177.566 177.300 -0.515 0.000 1.142 885 P CA 0.541 63.356 63.100 -0.476 0.000 0.778 885 P CB -0.186 31.119 31.700 -0.658 0.000 0.764 886 F N -0.533 119.384 119.950 -0.054 0.000 2.639 886 F HA 0.200 4.637 4.527 -0.149 0.000 0.300 886 F C 1.535 177.345 175.800 0.016 0.000 1.109 886 F CA -0.722 57.243 58.000 -0.058 0.000 1.335 886 F CB 0.006 39.009 39.000 0.005 0.000 1.014 886 F HN -0.166 nan 8.300 nan 0.000 0.537 887 S N 0.959 116.708 115.700 0.082 0.000 2.563 887 S HA 0.080 4.460 4.470 -0.151 0.000 0.284 887 S C 1.464 176.142 174.600 0.130 0.000 1.331 887 S CA -0.277 57.974 58.200 0.085 0.000 1.047 887 S CB 0.737 63.947 63.200 0.018 0.000 0.859 887 S HN 0.406 nan 8.310 nan 0.000 0.514 888 R N 2.768 123.351 120.500 0.138 0.000 2.312 888 R HA 0.122 4.371 4.340 -0.151 0.000 0.205 888 R C 2.319 178.670 176.300 0.084 0.000 0.904 888 R CA 0.661 56.854 56.100 0.156 0.000 1.052 888 R CB -0.491 29.858 30.300 0.083 0.000 1.014 888 R HN 0.769 nan 8.270 nan 0.000 0.503 889 A N 2.284 125.134 122.820 0.050 0.000 1.929 889 A HA -0.230 4.000 4.320 -0.151 0.000 0.221 889 A C 1.440 179.036 177.584 0.020 0.000 1.211 889 A CA 1.794 53.846 52.037 0.026 0.000 0.657 889 A CB -0.326 18.681 19.000 0.012 0.000 0.827 889 A HN 0.285 nan 8.150 nan 0.000 0.462 890 N N 0.548 119.258 118.700 0.017 0.000 2.276 890 N HA 0.089 4.738 4.740 -0.151 0.000 0.212 890 N C -0.941 174.581 175.510 0.021 0.000 1.127 890 N CA -0.041 53.013 53.050 0.006 0.000 0.834 890 N CB -0.020 38.457 38.487 -0.016 0.000 1.014 890 N HN 0.386 nan 8.380 nan 0.000 0.491 891 D N 0.875 121.309 120.400 0.057 0.000 2.488 891 D HA 0.392 4.942 4.640 -0.151 0.000 0.238 891 D C 0.955 177.272 176.300 0.028 0.000 1.138 891 D CA 0.993 55.040 54.000 0.077 0.000 0.873 891 D CB 0.885 41.742 40.800 0.094 0.000 1.183 891 D HN 0.299 nan 8.370 nan 0.000 0.458 892 G N 1.520 110.327 108.800 0.012 0.000 2.338 892 G HA2 0.212 4.082 3.960 -0.151 0.000 0.295 892 G HA3 0.212 4.082 3.960 -0.151 0.000 0.295 892 G C -2.401 172.470 174.900 -0.048 0.000 1.461 892 G CA -0.852 44.240 45.100 -0.014 0.000 0.817 892 G HN 0.177 nan 8.290 nan 0.000 0.556 893 P HA -0.122 nan 4.420 nan 0.000 0.217 893 P C 1.856 179.075 177.300 -0.135 0.000 1.148 893 P CA 2.008 65.055 63.100 -0.087 0.000 0.828 893 P CB 0.114 31.776 31.700 -0.063 0.000 0.783 894 A N 0.083 122.835 122.820 -0.114 0.000 1.972 894 A HA -0.093 4.137 4.320 -0.151 0.000 0.219 894 A C 2.419 179.887 177.584 -0.193 0.000 1.169 894 A CA 1.519 53.478 52.037 -0.131 0.000 0.635 894 A CB -1.617 17.329 19.000 -0.090 0.000 0.810 894 A HN 0.089 nan 8.150 nan 0.000 0.446 895 V N 0.010 119.802 119.914 -0.204 0.000 2.568 895 V HA -0.285 3.745 4.120 -0.151 0.000 0.253 895 V C 2.952 178.644 176.094 -0.671 0.000 1.072 895 V CA 1.653 63.789 62.300 -0.273 0.000 1.084 895 V CB -1.342 30.406 31.823 -0.124 0.000 0.676 895 V HN 0.619 nan 8.190 nan 0.000 0.469 896 A N 1.117 123.472 122.820 -0.774 0.000 1.940 896 A HA -0.240 3.989 4.320 -0.151 0.000 0.219 896 A C 2.514 179.665 177.584 -0.723 0.000 1.176 896 A CA 2.327 53.679 52.037 -1.142 0.000 0.631 896 A CB -0.758 17.914 19.000 -0.548 0.000 0.814 896 A HN 0.721 nan 8.150 nan 0.000 0.446 897 S N -0.864 114.603 115.700 -0.388 0.000 2.474 897 S HA -0.044 4.336 4.470 -0.151 0.000 0.235 897 S C 1.719 176.226 174.600 -0.156 0.000 0.997 897 S CA 1.331 59.403 58.200 -0.212 0.000 0.949 897 S CB -0.359 62.753 63.200 -0.146 0.000 0.766 897 S HN 0.406 nan 8.310 nan 0.000 0.517 898 S N 0.673 116.255 115.700 -0.197 0.000 2.496 898 S HA 0.324 4.703 4.470 -0.151 0.000 0.224 898 S C 0.380 175.039 174.600 0.098 0.000 0.996 898 S CA -0.364 57.802 58.200 -0.057 0.000 0.927 898 S CB -0.352 62.818 63.200 -0.050 0.000 0.774 898 S HN 0.578 nan 8.310 nan 0.000 0.524 899 F N 3.238 123.169 119.950 -0.032 0.000 2.628 899 F HA 0.116 4.552 4.527 -0.152 0.000 0.362 899 F C 1.134 176.931 175.800 -0.005 0.000 1.148 899 F CA -0.129 57.859 58.000 -0.020 0.000 1.352 899 F CB 0.381 39.364 39.000 -0.029 0.000 1.081 899 F HN 0.178 nan 8.300 nan 0.000 0.605 900 R N 0.083 120.706 120.500 0.206 0.000 2.712 900 R HA 0.546 4.795 4.340 -0.151 0.000 0.272 900 R C -2.176 174.178 176.300 0.091 0.000 1.032 900 R CA -1.105 55.066 56.100 0.118 0.000 0.874 900 R CB 0.917 31.252 30.300 0.059 0.000 1.256 900 R HN 0.280 nan 8.270 nan 0.000 0.468 901 V N 2.096 122.026 119.914 0.026 0.000 2.637 901 V HA 0.115 4.145 4.120 -0.151 0.000 0.296 901 V C 0.545 176.509 176.094 -0.216 0.000 1.046 901 V CA -0.002 62.193 62.300 -0.176 0.000 1.066 901 V CB 1.298 32.981 31.823 -0.233 0.000 0.968 901 V HN 0.800 nan 8.190 nan 0.000 0.483 902 S N 3.844 119.292 115.700 -0.420 0.000 2.617 902 S HA 0.463 4.843 4.470 -0.151 0.000 0.259 902 S C 0.386 174.739 174.600 -0.413 0.000 1.301 902 S CA -0.347 57.498 58.200 -0.592 0.000 0.984 902 S CB -0.091 62.361 63.200 -1.247 0.000 0.954 902 S HN 0.702 nan 8.310 nan 0.000 0.572 903 F N 0.034 119.964 119.950 -0.034 0.000 3.100 903 F HA -0.242 4.196 4.527 -0.149 0.000 0.283 903 F C 1.446 177.242 175.800 -0.007 0.000 0.900 903 F CA 0.263 58.248 58.000 -0.025 0.000 1.010 903 F CB -2.346 36.631 39.000 -0.038 0.000 1.029 903 F HN 0.974 nan 8.300 nan 0.000 0.637 904 G N -0.747 108.117 108.800 0.107 0.000 2.168 904 G HA2 0.061 3.931 3.960 -0.151 0.000 0.257 904 G HA3 0.061 3.931 3.960 -0.151 0.000 0.257 904 G C 1.228 176.171 174.900 0.071 0.000 0.997 904 G CA 0.993 46.136 45.100 0.071 0.000 0.708 904 G HN 2.109 nan 8.290 nan 0.000 0.520 905 G N -1.642 107.209 108.800 0.085 0.000 2.179 905 G HA2 -0.163 3.707 3.960 -0.151 0.000 0.220 905 G HA3 -0.163 3.707 3.960 -0.151 0.000 0.220 905 G C 0.179 175.250 174.900 0.285 0.000 0.990 905 G CA 1.088 46.252 45.100 0.107 0.000 0.646 905 G HN 1.389 nan 8.290 nan 0.000 0.517 906 Q N 1.569 121.527 119.800 0.263 0.000 2.261 906 Q HA 0.520 4.770 4.340 -0.151 0.000 0.252 906 Q C -2.261 173.879 176.000 0.233 0.000 0.915 906 Q CA -1.984 53.951 55.803 0.220 0.000 0.915 906 Q CB 1.951 30.756 28.738 0.111 0.000 1.204 906 Q HN 0.286 nan 8.270 nan 0.000 0.421 907 P HA -0.021 nan 4.420 nan 0.000 0.277 907 P C 0.320 177.526 177.300 -0.157 0.000 1.240 907 P CA -0.244 62.592 63.100 -0.440 0.000 0.798 907 P CB 0.979 31.917 31.700 -1.270 0.000 0.979 908 L N 2.382 123.590 121.223 -0.024 0.000 2.131 908 L HA 0.016 4.266 4.340 -0.151 0.000 0.210 908 L C 0.427 177.285 176.870 -0.019 0.000 1.092 908 L CA 1.816 56.652 54.840 -0.005 0.000 0.759 908 L CB -0.627 41.538 42.059 0.176 0.000 0.903 908 L HN 0.472 nan 8.230 nan 0.000 0.435 909 Y N -2.236 117.896 120.300 -0.281 0.000 2.641 909 Y HA 0.439 4.898 4.550 -0.152 0.000 0.333 909 Y C -1.108 174.583 175.900 -0.347 0.000 1.174 909 Y CA -1.109 56.838 58.100 -0.254 0.000 1.057 909 Y CB 1.227 39.614 38.460 -0.122 0.000 1.322 909 Y HN -0.262 nan 8.280 nan 0.000 0.457 910 S N 2.899 118.114 115.700 -0.809 0.000 2.707 910 S HA 0.736 5.116 4.470 -0.151 0.000 0.312 910 S C -0.944 173.302 174.600 -0.589 0.000 1.116 910 S CA -0.476 57.395 58.200 -0.547 0.000 1.078 910 S CB 1.162 64.098 63.200 -0.440 0.000 0.997 910 S HN 0.805 nan 8.310 nan 0.000 0.477 911 A N 3.125 125.816 122.820 -0.215 0.000 2.404 911 A HA 0.652 4.881 4.320 -0.151 0.000 0.273 911 A C 0.205 177.781 177.584 -0.014 0.000 1.144 911 A CA -0.453 51.536 52.037 -0.080 0.000 0.806 911 A CB -0.175 18.894 19.000 0.114 0.000 1.080 911 A HN 1.069 nan 8.150 nan 0.000 0.509 912 V N 1.003 120.923 119.914 0.010 0.000 2.925 912 V HA 0.694 4.724 4.120 -0.151 0.000 0.311 912 V C -0.380 175.758 176.094 0.073 0.000 1.104 912 V CA -0.927 61.386 62.300 0.022 0.000 0.954 912 V CB 1.683 33.478 31.823 -0.046 0.000 1.022 912 V HN 0.912 nan 8.190 nan 0.000 0.427 913 D N 2.400 122.834 120.400 0.056 0.000 2.356 913 D HA 0.213 4.763 4.640 -0.151 0.000 0.258 913 D C 1.327 177.626 176.300 -0.001 0.000 1.279 913 D CA 0.393 54.417 54.000 0.040 0.000 1.016 913 D CB 0.051 40.873 40.800 0.037 0.000 1.107 913 D HN 0.472 nan 8.370 nan 0.000 0.544 914 S N -0.995 114.700 115.700 -0.009 0.000 2.383 914 S HA -0.131 4.249 4.470 -0.151 0.000 0.229 914 S C 1.896 176.489 174.600 -0.010 0.000 1.030 914 S CA 1.164 59.355 58.200 -0.016 0.000 1.002 914 S CB -0.638 62.564 63.200 0.003 0.000 0.829 914 S HN 0.649 nan 8.310 nan 0.000 0.467 915 A N 0.227 123.045 122.820 -0.003 0.000 2.169 915 A HA 0.493 4.722 4.320 -0.151 0.000 0.212 915 A C 1.719 179.298 177.584 -0.008 0.000 1.153 915 A CA 0.912 52.947 52.037 -0.003 0.000 0.756 915 A CB -0.607 18.395 19.000 0.002 0.000 0.813 915 A HN 0.961 nan 8.150 nan 0.000 0.471 916 G N -2.384 106.409 108.800 -0.012 0.000 2.163 916 G HA2 0.156 4.026 3.960 -0.151 0.000 0.213 916 G HA3 0.156 4.026 3.960 -0.151 0.000 0.213 916 G C 0.311 175.202 174.900 -0.014 0.000 0.991 916 G CA 0.117 45.205 45.100 -0.021 0.000 0.653 916 G HN 1.498 nan 8.290 nan 0.000 0.518 917 A N 0.329 123.149 122.820 0.000 0.000 2.363 917 A HA 0.894 5.124 4.320 -0.151 0.000 0.270 917 A C 0.990 178.585 177.584 0.017 0.000 1.121 917 A CA 0.837 52.880 52.037 0.008 0.000 0.800 917 A CB 0.624 19.633 19.000 0.015 0.000 1.052 917 A HN 2.099 nan 8.150 nan 0.000 0.493 918 A N 2.394 125.223 122.820 0.016 0.000 2.531 918 A HA 0.385 4.614 4.320 -0.151 0.000 0.236 918 A C 0.276 177.894 177.584 0.056 0.000 1.062 918 A CA 0.389 52.441 52.037 0.025 0.000 0.760 918 A CB -0.138 18.876 19.000 0.023 0.000 0.995 918 A HN 0.819 nan 8.150 nan 0.000 0.501 919 Q N 1.011 120.862 119.800 0.085 0.000 2.341 919 Q HA 0.521 4.770 4.340 -0.151 0.000 0.268 919 Q C -0.052 176.033 176.000 0.141 0.000 1.013 919 Q CA -0.490 55.389 55.803 0.127 0.000 0.798 919 Q CB 1.920 30.774 28.738 0.194 0.000 1.253 919 Q HN 0.945 nan 8.270 nan 0.000 0.457 920 A N 3.594 126.488 122.820 0.123 0.000 2.483 920 A HA 0.316 4.546 4.320 -0.151 0.000 0.238 920 A C -0.262 177.427 177.584 0.175 0.000 1.070 920 A CA 0.133 52.246 52.037 0.128 0.000 0.770 920 A CB 0.181 19.238 19.000 0.095 0.000 1.008 920 A HN 0.765 nan 8.150 nan 0.000 0.497 921 I N 1.949 122.635 120.570 0.192 0.000 2.389 921 I HA 0.273 4.353 4.170 -0.151 0.000 0.288 921 I C 0.693 176.960 176.117 0.250 0.000 0.999 921 I CA -0.238 61.209 61.300 0.245 0.000 1.129 921 I CB 2.174 40.327 38.000 0.255 0.000 1.288 921 I HN 0.779 nan 8.210 nan 0.000 0.444 922 T N 3.635 118.344 114.554 0.259 0.000 3.071 922 T HA 0.238 4.498 4.350 -0.151 0.000 0.239 922 T C 0.840 175.730 174.700 0.317 0.000 0.997 922 T CA 0.091 62.378 62.100 0.312 0.000 1.134 922 T CB 0.323 69.355 68.868 0.273 0.000 0.928 922 T HN 0.616 nan 8.240 nan 0.000 0.453 923 A N 1.519 124.503 122.820 0.275 0.000 2.386 923 A HA 0.735 4.964 4.320 -0.151 0.000 0.248 923 A C 0.548 178.288 177.584 0.259 0.000 1.082 923 A CA -0.392 51.802 52.037 0.261 0.000 0.789 923 A CB -0.114 19.026 19.000 0.234 0.000 1.025 923 A HN 0.530 nan 8.150 nan 0.000 0.490 924 A N 2.485 125.445 122.820 0.233 0.000 2.386 924 A HA 0.585 4.815 4.320 -0.151 0.000 0.248 924 A C -2.326 175.393 177.584 0.225 0.000 1.082 924 A CA -1.062 51.105 52.037 0.216 0.000 0.789 924 A CB -0.526 18.584 19.000 0.183 0.000 1.025 924 A HN 0.630 nan 8.150 nan 0.000 0.490 925 P HA 0.400 nan 4.420 nan 0.000 0.276 925 P C -0.479 176.914 177.300 0.154 0.000 1.261 925 P CA -0.269 62.963 63.100 0.220 0.000 0.800 925 P CB 0.986 32.786 31.700 0.168 0.000 1.066 926 S N -0.172 115.608 115.700 0.133 0.000 2.542 926 S HA 0.638 5.017 4.470 -0.151 0.000 0.293 926 S C -0.900 173.731 174.600 0.050 0.000 1.089 926 S CA -0.561 57.698 58.200 0.098 0.000 0.961 926 S CB 0.523 63.800 63.200 0.128 0.000 1.062 926 S HN 0.191 nan 8.310 nan 0.000 0.483 927 L N 2.241 123.484 121.223 0.033 0.000 2.365 927 L HA 0.782 5.032 4.340 -0.151 0.000 0.273 927 L C -1.174 175.803 176.870 0.179 0.000 1.000 927 L CA -0.890 53.973 54.840 0.038 0.000 0.819 927 L CB 1.814 43.800 42.059 -0.122 0.000 1.284 927 L HN 0.302 nan 8.230 nan 0.000 0.418 928 V N 2.346 122.423 119.914 0.271 0.000 2.638 928 V HA 0.395 4.424 4.120 -0.151 0.000 0.306 928 V C 0.020 176.278 176.094 0.273 0.000 1.052 928 V CA -0.756 61.701 62.300 0.262 0.000 0.885 928 V CB 2.087 33.993 31.823 0.138 0.000 0.999 928 V HN 0.713 nan 8.190 nan 0.000 0.424 929 R N 3.033 123.587 120.500 0.091 0.000 2.538 929 R HA 0.049 4.299 4.340 -0.151 0.000 0.282 929 R C 0.274 176.454 176.300 -0.201 0.000 1.009 929 R CA -0.241 55.587 56.100 -0.453 0.000 1.063 929 R CB 0.222 30.288 30.300 -0.391 0.000 0.945 929 R HN 0.900 nan 8.270 nan 0.000 0.414 930 H N 5.594 124.421 119.070 -0.404 0.000 2.871 930 H HA 0.007 4.472 4.556 -0.151 0.000 0.355 930 H C -1.729 173.279 175.328 -0.532 0.000 1.092 930 H CA -1.180 54.544 56.048 -0.540 0.000 1.420 930 H CB 1.403 30.706 29.762 -0.765 0.000 1.400 930 H HN 0.491 nan 8.280 nan 0.000 0.604 931 P HA -0.148 nan 4.420 nan 0.000 0.217 931 P C 1.246 178.341 177.300 -0.342 0.000 1.148 931 P CA 2.328 64.980 63.100 -0.747 0.000 0.828 931 P CB 0.029 31.174 31.700 -0.925 0.000 0.783 932 T N -4.793 109.690 114.554 -0.118 0.000 3.113 932 T HA 0.100 4.359 4.350 -0.151 0.000 0.256 932 T C 1.058 175.739 174.700 -0.031 0.000 1.131 932 T CA -0.010 62.068 62.100 -0.037 0.000 1.074 932 T CB -0.610 68.262 68.868 0.006 0.000 0.944 932 T HN 0.049 nan 8.240 nan 0.000 0.516 933 R N -0.472 119.989 120.500 -0.064 0.000 3.840 933 R HA -0.118 4.132 4.340 -0.151 0.000 0.464 933 R C 0.026 176.314 176.300 -0.020 0.000 0.986 933 R CA 1.221 57.280 56.100 -0.068 0.000 1.305 933 R CB -1.771 28.505 30.300 -0.041 0.000 1.950 933 R HN 0.526 nan 8.270 nan 0.000 0.526 934 K N 1.111 121.532 120.400 0.033 0.000 2.263 934 K HA 0.396 4.626 4.320 -0.151 0.000 0.272 934 K C 0.579 177.312 176.600 0.222 0.000 1.033 934 K CA 0.675 57.026 56.287 0.106 0.000 0.884 934 K CB 1.140 33.717 32.500 0.128 0.000 1.107 934 K HN 0.292 nan 8.250 nan 0.000 0.460 935 G N 2.730 111.654 108.800 0.207 0.000 2.750 935 G HA2 -0.288 3.582 3.960 -0.151 0.000 0.228 935 G HA3 -0.288 3.582 3.960 -0.151 0.000 0.228 935 G C -1.498 173.557 174.900 0.258 0.000 1.367 935 G CA -0.420 44.891 45.100 0.351 0.000 0.871 935 G HN 0.563 nan 8.290 nan 0.000 0.560 936 Y N -1.430 119.072 120.300 0.336 0.000 2.553 936 Y HA 0.660 5.121 4.550 -0.147 0.000 0.347 936 Y C 0.652 176.693 175.900 0.235 0.000 1.019 936 Y CA -0.876 57.356 58.100 0.221 0.000 1.032 936 Y CB 1.807 40.343 38.460 0.126 0.000 1.284 936 Y HN 0.588 nan 8.280 nan 0.000 0.466 937 I N 3.106 123.843 120.570 0.279 0.000 2.304 937 I HA 0.277 4.357 4.170 -0.151 0.000 0.291 937 I C -0.839 175.369 176.117 0.151 0.000 1.018 937 I CA -0.737 60.684 61.300 0.202 0.000 1.260 937 I CB 0.735 38.835 38.000 0.166 0.000 1.390 937 I HN 0.188 nan 8.210 nan 0.000 0.475 938 V N 8.066 128.044 119.914 0.106 0.000 2.385 938 V HA 0.331 4.361 4.120 -0.151 0.000 0.269 938 V C 0.282 176.449 176.094 0.123 0.000 1.043 938 V CA -0.290 62.036 62.300 0.043 0.000 0.906 938 V CB 0.856 32.683 31.823 0.006 0.000 0.995 938 V HN 0.468 nan 8.190 nan 0.000 0.467 939 I N 6.901 127.541 120.570 0.116 0.000 2.336 939 I HA 0.633 4.713 4.170 -0.151 0.000 0.292 939 I C -0.533 175.731 176.117 0.245 0.000 0.991 939 I CA -0.319 61.008 61.300 0.044 0.000 1.227 939 I CB 1.122 39.187 38.000 0.108 0.000 1.366 939 I HN 0.668 nan 8.210 nan 0.000 0.466 940 F N 3.326 123.298 119.950 0.036 0.000 2.641 940 F HA 0.885 5.322 4.527 -0.150 0.000 0.308 940 F C -0.320 175.603 175.800 0.206 0.000 1.105 940 F CA -1.008 57.069 58.000 0.129 0.000 0.964 940 F CB 0.991 40.063 39.000 0.120 0.000 1.294 940 F HN 0.409 nan 8.300 nan 0.000 0.442 941 G N 0.024 109.035 108.800 0.351 0.000 2.498 941 G HA2 0.641 4.511 3.960 -0.151 0.000 0.312 941 G HA3 0.641 4.511 3.960 -0.151 0.000 0.312 941 G C -1.196 173.944 174.900 0.399 0.000 1.230 941 G CA -0.692 44.617 45.100 0.349 0.000 0.968 941 G HN 1.002 nan 8.290 nan 0.000 0.481 942 T N -2.398 112.389 114.554 0.390 0.000 2.945 942 T HA 0.872 5.131 4.350 -0.151 0.000 0.286 942 T C 0.270 175.105 174.700 0.226 0.000 1.025 942 T CA -0.093 62.200 62.100 0.321 0.000 1.039 942 T CB 1.899 70.961 68.868 0.324 0.000 1.068 942 T HN 2.116 nan 8.240 nan 0.000 0.497 943 G N 0.580 109.479 108.800 0.164 0.000 2.350 943 G HA2 0.457 4.327 3.960 -0.151 0.000 0.305 943 G HA3 0.457 4.327 3.960 -0.151 0.000 0.305 943 G C -1.852 173.094 174.900 0.077 0.000 1.479 943 G CA -0.682 44.467 45.100 0.082 0.000 0.949 943 G HN 1.049 nan 8.290 nan 0.000 0.651 944 K N -0.506 119.919 120.400 0.042 0.000 2.543 944 K HA 0.649 4.878 4.320 -0.151 0.000 0.255 944 K C -1.393 175.255 176.600 0.080 0.000 0.934 944 K CA -1.193 55.143 56.287 0.082 0.000 0.810 944 K CB 1.875 34.423 32.500 0.081 0.000 1.315 944 K HN 0.832 nan 8.250 nan 0.000 0.433 945 Y N 2.476 122.703 120.300 -0.122 0.000 2.825 945 Y HA 0.131 4.588 4.550 -0.154 0.000 0.259 945 Y C 0.397 176.344 175.900 0.078 0.000 1.113 945 Y CA -0.773 57.233 58.100 -0.157 0.000 1.241 945 Y CB 0.563 38.752 38.460 -0.453 0.000 1.331 945 Y HN 0.684 nan 8.280 nan 0.000 0.570 946 F N -0.171 119.784 119.950 0.009 0.000 2.367 946 F HA 0.261 4.706 4.527 -0.135 0.000 0.298 946 F C 0.449 176.200 175.800 -0.082 0.000 1.094 946 F CA 0.189 58.034 58.000 -0.259 0.000 1.409 946 F CB -0.310 38.066 39.000 -1.039 0.000 1.064 946 F HN -0.160 nan 8.300 nan 0.000 0.528 947 E N 1.042 120.861 120.200 -0.635 0.000 2.283 947 E HA 0.107 4.366 4.350 -0.151 0.000 0.271 947 E C 0.418 176.919 176.600 -0.164 0.000 1.031 947 E CA -0.557 55.620 56.400 -0.372 0.000 0.868 947 E CB 0.736 30.102 29.700 -0.556 0.000 1.094 947 E HN 0.046 nan 8.360 nan 0.000 0.401 948 N N 1.394 120.036 118.700 -0.096 0.000 2.061 948 N HA -0.207 4.443 4.740 -0.151 0.000 0.193 948 N C 1.570 176.923 175.510 -0.261 0.000 1.030 948 N CA 1.535 54.489 53.050 -0.161 0.000 0.856 948 N CB -0.481 37.970 38.487 -0.060 0.000 1.023 948 N HN 0.561 nan 8.380 nan 0.000 0.424 949 A N 1.111 123.822 122.820 -0.181 0.000 1.986 949 A HA -0.168 4.062 4.320 -0.151 0.000 0.220 949 A C 1.545 179.032 177.584 -0.162 0.000 1.171 949 A CA 1.715 53.662 52.037 -0.150 0.000 0.640 949 A CB -0.435 18.495 19.000 -0.117 0.000 0.811 949 A HN 0.211 nan 8.150 nan 0.000 0.451 950 D N 0.091 120.370 120.400 -0.203 0.000 2.310 950 D HA 0.017 4.566 4.640 -0.151 0.000 0.212 950 D C 2.005 178.284 176.300 -0.035 0.000 0.965 950 D CA 1.041 54.983 54.000 -0.097 0.000 0.879 950 D CB -0.296 40.470 40.800 -0.057 0.000 0.921 950 D HN 0.494 nan 8.370 nan 0.000 0.510 951 A N 0.824 123.446 122.820 -0.330 0.000 2.024 951 A HA -0.142 4.087 4.320 -0.151 0.000 0.220 951 A C 1.437 179.011 177.584 -0.017 0.000 1.164 951 A CA 0.816 52.670 52.037 -0.305 0.000 0.643 951 A CB -0.122 18.550 19.000 -0.547 0.000 0.806 951 A HN 0.085 nan 8.150 nan 0.000 0.451 952 R N -0.411 120.063 120.500 -0.044 0.000 2.404 952 R HA 0.513 4.763 4.340 -0.151 0.000 0.291 952 R C -0.026 176.278 176.300 0.008 0.000 1.025 952 R CA 0.004 56.098 56.100 -0.010 0.000 0.991 952 R CB 1.088 31.371 30.300 -0.028 0.000 1.053 952 R HN 0.311 nan 8.270 nan 0.000 0.479 953 A N 2.083 124.910 122.820 0.012 0.000 2.488 953 A HA -0.022 4.208 4.320 -0.151 0.000 0.249 953 A C -0.240 177.344 177.584 -0.000 0.000 1.083 953 A CA -0.027 52.012 52.037 0.005 0.000 0.768 953 A CB 0.137 19.140 19.000 0.006 0.000 1.017 953 A HN 0.663 nan 8.150 nan 0.000 0.496 954 D N 2.173 122.571 120.400 -0.002 0.000 2.443 954 D HA 0.288 4.838 4.640 -0.151 0.000 0.221 954 D C 0.974 177.277 176.300 0.005 0.000 1.097 954 D CA 0.252 54.252 54.000 -0.000 0.000 0.865 954 D CB 0.489 41.289 40.800 -0.000 0.000 1.034 954 D HN 0.428 nan 8.370 nan 0.000 0.511 955 T N -0.353 114.204 114.554 0.005 0.000 3.223 955 T HA 0.057 4.317 4.350 -0.151 0.000 0.259 955 T C 1.351 176.056 174.700 0.008 0.000 1.015 955 T CA 0.101 62.205 62.100 0.007 0.000 0.908 955 T CB -0.243 68.628 68.868 0.006 0.000 1.054 955 T HN 0.191 nan 8.240 nan 0.000 0.567 956 S N 0.796 116.501 115.700 0.009 0.000 2.528 956 S HA 0.251 4.631 4.470 -0.151 0.000 0.219 956 S C 0.621 175.228 174.600 0.012 0.000 0.985 956 S CA -0.726 57.479 58.200 0.009 0.000 0.914 956 S CB -0.170 63.034 63.200 0.008 0.000 0.776 956 S HN 0.778 nan 8.310 nan 0.000 0.526 957 R N -0.368 120.142 120.500 0.017 0.000 2.712 957 R HA 0.785 5.035 4.340 -0.151 0.000 0.272 957 R C -1.384 174.933 176.300 0.030 0.000 1.032 957 R CA -0.565 55.548 56.100 0.022 0.000 0.874 957 R CB 0.666 30.982 30.300 0.026 0.000 1.256 957 R HN 0.099 nan 8.270 nan 0.000 0.468 958 A N 1.136 123.975 122.820 0.032 0.000 2.303 958 A HA 0.557 4.787 4.320 -0.151 0.000 0.317 958 A C -0.643 176.983 177.584 0.069 0.000 1.149 958 A CA -0.642 51.422 52.037 0.044 0.000 0.822 958 A CB 0.795 19.806 19.000 0.019 0.000 1.131 958 A HN 0.490 nan 8.150 nan 0.000 0.493 959 Q N 0.197 120.075 119.800 0.130 0.000 2.199 959 Q HA 0.648 4.898 4.340 -0.151 0.000 0.232 959 Q C -0.454 175.622 176.000 0.127 0.000 0.969 959 Q CA 0.067 55.988 55.803 0.197 0.000 0.925 959 Q CB 1.538 30.442 28.738 0.277 0.000 1.198 959 Q HN 0.764 nan 8.270 nan 0.000 0.494 960 T N 0.599 115.173 114.554 0.035 0.000 2.900 960 T HA 0.503 4.763 4.350 -0.151 0.000 0.303 960 T C -1.186 173.177 174.700 -0.562 0.000 1.142 960 T CA -0.626 61.197 62.100 -0.461 0.000 1.007 960 T CB 1.455 69.967 68.868 -0.593 0.000 1.156 960 T HN 0.333 nan 8.240 nan 0.000 0.490 961 L N 2.533 123.212 121.223 -0.906 0.000 2.296 961 L HA 0.667 4.917 4.340 -0.151 0.000 0.286 961 L C -1.774 174.713 176.870 -0.638 0.000 1.023 961 L CA -0.468 54.062 54.840 -0.517 0.000 0.812 961 L CB 0.384 42.227 42.059 -0.360 0.000 1.223 961 L HN 0.643 nan 8.230 nan 0.000 0.421 962 Y N 2.466 122.350 120.300 -0.693 0.000 2.509 962 Y HA 0.739 5.198 4.550 -0.152 0.000 0.341 962 Y C 0.658 175.611 175.900 -1.579 0.000 1.038 962 Y CA -0.781 56.647 58.100 -1.121 0.000 1.089 962 Y CB 2.446 39.996 38.460 -1.517 0.000 1.241 962 Y HN 0.648 nan 8.280 nan 0.000 0.468 963 G N 3.548 111.293 108.800 -1.758 0.000 2.866 963 G HA2 0.583 4.453 3.960 -0.151 0.000 0.291 963 G HA3 0.583 4.453 3.960 -0.151 0.000 0.291 963 G C -1.415 173.013 174.900 -0.786 0.000 1.476 963 G CA -0.372 43.698 45.100 -1.717 0.000 1.048 963 G HN 0.330 nan 8.290 nan 0.000 0.542 964 I N 2.018 122.414 120.570 -0.290 0.000 2.377 964 I HA 0.332 4.412 4.170 -0.151 0.000 0.293 964 I C -0.630 175.629 176.117 0.236 0.000 0.987 964 I CA -1.518 59.775 61.300 -0.013 0.000 1.185 964 I CB 1.780 39.798 38.000 0.030 0.000 1.341 964 I HN 0.469 nan 8.210 nan 0.000 0.455 965 W N 6.766 128.144 121.300 0.130 0.000 2.419 965 W HA 0.179 4.748 4.660 -0.152 0.000 0.312 965 W C -0.042 176.524 176.519 0.079 0.000 1.323 965 W CA -0.500 56.929 57.345 0.141 0.000 1.293 965 W CB 0.219 29.797 29.460 0.198 0.000 1.324 965 W HN 0.421 nan 8.180 nan 0.000 0.512 966 D N 4.697 125.353 120.400 0.427 0.000 2.412 966 D HA 0.107 4.657 4.640 -0.151 0.000 0.224 966 D C 0.495 176.843 176.300 0.081 0.000 1.093 966 D CA -0.002 54.117 54.000 0.198 0.000 0.850 966 D CB 0.927 41.929 40.800 0.336 0.000 1.046 966 D HN 0.558 nan 8.370 nan 0.000 0.507 967 Q N 2.140 121.758 119.800 -0.304 0.000 2.360 967 Q HA 0.061 4.311 4.340 -0.151 0.000 0.202 967 Q C 0.022 175.957 176.000 -0.109 0.000 0.915 967 Q CA 0.327 55.886 55.803 -0.407 0.000 0.943 967 Q CB 0.597 28.830 28.738 -0.843 0.000 1.064 967 Q HN 0.502 nan 8.270 nan 0.000 0.511 968 Q N 0.848 120.653 119.800 0.009 0.000 2.769 968 Q HA 0.110 4.360 4.340 -0.151 0.000 0.375 968 Q C 0.051 176.143 176.000 0.153 0.000 0.996 968 Q CA -0.089 55.768 55.803 0.091 0.000 1.042 968 Q CB 0.766 29.575 28.738 0.119 0.000 1.329 968 Q HN 0.153 nan 8.270 nan 0.000 0.427 969 T N -3.504 111.188 114.554 0.229 0.000 3.215 969 T HA 0.250 4.509 4.350 -0.151 0.000 0.271 969 T C 0.746 175.824 174.700 0.631 0.000 1.012 969 T CA -0.412 61.887 62.100 0.331 0.000 0.899 969 T CB 0.152 69.270 68.868 0.416 0.000 1.089 969 T HN 0.088 nan 8.240 nan 0.000 0.552 970 K N 0.889 121.567 120.400 0.463 0.000 2.699 970 K HA 0.469 4.699 4.320 -0.151 0.000 0.210 970 K C 1.271 177.892 176.600 0.035 0.000 1.076 970 K CA 0.150 56.665 56.287 0.380 0.000 1.109 970 K CB -0.349 32.276 32.500 0.210 0.000 0.862 970 K HN 0.441 nan 8.250 nan 0.000 0.470 971 G N 1.129 110.045 108.800 0.194 0.000 2.159 971 G HA2 -0.282 3.588 3.960 -0.151 0.000 0.256 971 G HA3 -0.282 3.588 3.960 -0.151 0.000 0.256 971 G C -0.355 174.541 174.900 -0.008 0.000 0.977 971 G CA 0.202 45.246 45.100 -0.094 0.000 0.652 971 G HN 0.437 nan 8.290 nan 0.000 0.531 972 E N -0.163 120.080 120.200 0.072 0.000 2.422 972 E HA 0.559 4.818 4.350 -0.151 0.000 0.260 972 E C 1.703 178.342 176.600 0.065 0.000 1.108 972 E CA 0.455 56.883 56.400 0.047 0.000 0.943 972 E CB 0.317 30.053 29.700 0.059 0.000 0.961 972 E HN 0.609 nan 8.360 nan 0.000 0.443 973 A N 3.098 125.941 122.820 0.038 0.000 1.948 973 A HA -0.030 4.200 4.320 -0.151 0.000 0.220 973 A C 1.404 179.033 177.584 0.075 0.000 1.177 973 A CA 1.367 53.429 52.037 0.041 0.000 0.636 973 A CB -1.012 18.003 19.000 0.024 0.000 0.815 973 A HN 1.136 nan 8.150 nan 0.000 0.449 974 A N -2.040 120.840 122.820 0.099 0.000 2.362 974 A HA -0.018 4.212 4.320 -0.151 0.000 0.290 974 A C 1.531 179.229 177.584 0.190 0.000 1.441 974 A CA 1.263 53.406 52.037 0.177 0.000 0.743 974 A CB -1.977 17.190 19.000 0.279 0.000 1.125 974 A HN 1.699 nan 8.150 nan 0.000 0.378 975 G N -0.575 108.291 108.800 0.111 0.000 2.509 975 G HA2 0.298 4.168 3.960 -0.151 0.000 0.218 975 G HA3 0.298 4.168 3.960 -0.151 0.000 0.218 975 G C 0.725 175.696 174.900 0.120 0.000 1.124 975 G CA 1.691 46.846 45.100 0.092 0.000 0.776 975 G HN 2.191 nan 8.290 nan 0.000 0.547 976 S N -2.622 113.156 115.700 0.129 0.000 2.727 976 S HA 0.711 5.091 4.470 -0.151 0.000 0.278 976 S C -1.071 173.481 174.600 -0.080 0.000 1.186 976 S CA -0.263 57.979 58.200 0.071 0.000 0.836 976 S CB 2.211 65.413 63.200 0.003 0.000 1.186 976 S HN 0.287 nan 8.310 nan 0.000 0.499 977 T N 0.871 115.269 114.554 -0.259 0.000 2.889 977 T HA 0.665 4.925 4.350 -0.151 0.000 0.315 977 T C -3.223 171.291 174.700 -0.310 0.000 1.291 977 T CA -1.111 60.687 62.100 -0.505 0.000 1.028 977 T CB 1.283 69.385 68.868 -1.276 0.000 1.235 977 T HN 0.492 nan 8.240 nan 0.000 0.491 978 P HA 0.198 nan 4.420 nan 0.000 0.265 978 P C -0.926 176.291 177.300 -0.138 0.000 1.187 978 P CA -0.120 62.883 63.100 -0.160 0.000 0.766 978 P CB 0.304 31.923 31.700 -0.134 0.000 0.820 979 R N 3.916 124.354 120.500 -0.103 0.000 2.202 979 R HA 0.312 4.561 4.340 -0.151 0.000 0.334 979 R C -0.803 175.458 176.300 -0.066 0.000 1.036 979 R CA -0.416 55.621 56.100 -0.105 0.000 0.878 979 R CB 0.111 30.349 30.300 -0.102 0.000 1.067 979 R HN 0.391 nan 8.270 nan 0.000 0.457 980 L N 2.557 123.755 121.223 -0.041 0.000 2.313 980 L HA 0.605 4.855 4.340 -0.151 0.000 0.268 980 L C 0.435 177.294 176.870 -0.019 0.000 1.010 980 L CA -0.643 54.231 54.840 0.056 0.000 0.814 980 L CB 1.745 43.949 42.059 0.242 0.000 1.304 980 L HN 0.674 nan 8.230 nan 0.000 0.441 981 T N -0.412 114.186 114.554 0.074 0.000 2.865 981 T HA 0.375 4.635 4.350 -0.151 0.000 0.294 981 T C 1.106 175.890 174.700 0.140 0.000 1.119 981 T CA -0.648 61.466 62.100 0.022 0.000 1.007 981 T CB 2.149 70.997 68.868 -0.033 0.000 1.225 981 T HN 0.460 nan 8.240 nan 0.000 0.515 982 R N 0.455 120.994 120.500 0.066 0.000 2.170 982 R HA -0.086 4.164 4.340 -0.151 0.000 0.242 982 R C 2.332 178.704 176.300 0.119 0.000 1.145 982 R CA 1.508 57.601 56.100 -0.010 0.000 0.984 982 R CB -0.553 29.538 30.300 -0.348 0.000 0.869 982 R HN 0.736 nan 8.270 nan 0.000 0.455 983 G N 0.842 109.691 108.800 0.081 0.000 2.448 983 G HA2 -0.253 3.617 3.960 -0.151 0.000 0.219 983 G HA3 -0.253 3.617 3.960 -0.151 0.000 0.219 983 G C 0.848 175.808 174.900 0.100 0.000 1.127 983 G CA 0.750 45.902 45.100 0.087 0.000 0.766 983 G HN 0.396 nan 8.290 nan 0.000 0.552 984 N N -0.523 118.245 118.700 0.114 0.000 2.336 984 N HA 0.269 4.918 4.740 -0.151 0.000 0.189 984 N C 0.058 175.648 175.510 0.133 0.000 1.113 984 N CA -0.062 53.056 53.050 0.114 0.000 0.858 984 N CB 0.341 38.899 38.487 0.118 0.000 0.970 984 N HN 0.252 nan 8.380 nan 0.000 0.471 985 L N -0.138 121.189 121.223 0.174 0.000 2.319 985 L HA 0.450 4.699 4.340 -0.151 0.000 0.267 985 L C -0.170 176.794 176.870 0.156 0.000 1.011 985 L CA -1.249 53.704 54.840 0.189 0.000 0.818 985 L CB 1.366 43.612 42.059 0.312 0.000 1.316 985 L HN -0.095 nan 8.230 nan 0.000 0.432 986 Q N 1.963 121.795 119.800 0.053 0.000 2.296 986 Q HA 0.176 4.426 4.340 -0.151 0.000 0.257 986 Q C -0.634 175.244 176.000 -0.202 0.000 0.942 986 Q CA -0.006 55.758 55.803 -0.065 0.000 0.939 986 Q CB 1.170 29.827 28.738 -0.136 0.000 1.198 986 Q HN 0.467 nan 8.270 nan 0.000 0.429 987 Q N 3.018 122.598 119.800 -0.365 0.000 2.340 987 Q HA 0.168 4.418 4.340 -0.151 0.000 0.249 987 Q C -0.864 174.828 176.000 -0.512 0.000 0.957 987 Q CA -0.153 55.158 55.803 -0.820 0.000 0.882 987 Q CB 0.691 29.055 28.738 -0.623 0.000 1.235 987 Q HN 0.595 nan 8.270 nan 0.000 0.439 988 Q N 1.625 121.091 119.800 -0.558 0.000 2.451 988 Q HA 0.514 4.764 4.340 -0.151 0.000 0.281 988 Q C -1.062 174.724 176.000 -0.358 0.000 1.099 988 Q CA -0.570 54.998 55.803 -0.392 0.000 0.806 988 Q CB 2.395 30.883 28.738 -0.417 0.000 1.419 988 Q HN 0.896 nan 8.270 nan 0.000 0.427 989 T N -2.247 112.143 114.554 -0.273 0.000 2.896 989 T HA 0.662 4.922 4.350 -0.151 0.000 0.297 989 T C -0.378 174.193 174.700 -0.215 0.000 1.108 989 T CA -0.809 61.154 62.100 -0.227 0.000 1.004 989 T CB 0.857 69.628 68.868 -0.162 0.000 1.159 989 T HN 0.375 nan 8.240 nan 0.000 0.499 990 L N 2.401 123.504 121.223 -0.200 0.000 2.261 990 L HA 0.348 4.598 4.340 -0.151 0.000 0.289 990 L C 0.146 176.916 176.870 -0.167 0.000 1.059 990 L CA -0.584 54.141 54.840 -0.191 0.000 0.816 990 L CB 0.690 42.640 42.059 -0.181 0.000 1.191 990 L HN 0.768 nan 8.230 nan 0.000 0.431 991 D N 2.840 123.128 120.400 -0.186 0.000 2.367 991 D HA 0.171 4.721 4.640 -0.151 0.000 0.207 991 D C 0.010 176.231 176.300 -0.133 0.000 1.034 991 D CA 0.541 54.459 54.000 -0.137 0.000 0.861 991 D CB 1.166 41.907 40.800 -0.099 0.000 0.943 991 D HN 0.107 nan 8.370 nan 0.000 0.515 992 L N 0.893 121.993 121.223 -0.206 0.000 2.549 992 L HA 0.324 4.573 4.340 -0.151 0.000 0.259 992 L C -1.940 174.819 176.870 -0.185 0.000 0.934 992 L CA -0.321 54.424 54.840 -0.159 0.000 0.865 992 L CB 2.305 44.264 42.059 -0.166 0.000 1.352 992 L HN -0.167 nan 8.230 nan 0.000 0.410 993 Q N 3.298 123.028 119.800 -0.117 0.000 2.340 993 Q HA 0.855 5.104 4.340 -0.151 0.000 0.268 993 Q C -1.659 174.328 176.000 -0.023 0.000 1.031 993 Q CA -0.392 55.356 55.803 -0.092 0.000 0.804 993 Q CB 2.315 31.003 28.738 -0.083 0.000 1.286 993 Q HN 0.881 nan 8.270 nan 0.000 0.448 994 A N 3.352 126.166 122.820 -0.010 0.000 2.609 994 A HA 0.579 4.809 4.320 -0.151 0.000 0.291 994 A C -1.811 175.818 177.584 0.076 0.000 1.096 994 A CA -0.815 51.245 52.037 0.038 0.000 0.684 994 A CB 1.811 20.844 19.000 0.054 0.000 1.282 994 A HN 0.761 nan 8.150 nan 0.000 0.412 995 D N 0.734 121.190 120.400 0.094 0.000 2.193 995 D HA 0.676 5.226 4.640 -0.151 0.000 0.244 995 D C -0.218 176.135 176.300 0.090 0.000 1.064 995 D CA 0.481 54.533 54.000 0.087 0.000 0.845 995 D CB 1.722 42.557 40.800 0.058 0.000 1.148 995 D HN 0.534 nan 8.370 nan 0.000 0.464 996 S N 0.872 116.612 115.700 0.067 0.000 2.671 996 S HA 0.737 5.117 4.470 -0.151 0.000 0.277 996 S C -1.321 173.117 174.600 -0.270 0.000 1.165 996 S CA -0.587 57.560 58.200 -0.088 0.000 0.822 996 S CB 1.383 64.545 63.200 -0.065 0.000 1.150 996 S HN 0.245 nan 8.310 nan 0.000 0.479 997 T N 2.338 116.602 114.554 -0.484 0.000 2.824 997 T HA 0.628 4.887 4.350 -0.151 0.000 0.282 997 T C -1.538 172.769 174.700 -0.655 0.000 0.993 997 T CA -0.151 61.722 62.100 -0.378 0.000 0.967 997 T CB 0.488 69.258 68.868 -0.165 0.000 0.960 997 T HN 0.373 nan 8.240 nan 0.000 0.441 998 F N 2.596 122.571 119.950 0.041 0.000 2.382 998 F HA 0.622 5.059 4.527 -0.150 0.000 0.361 998 F C 0.989 176.807 175.800 0.030 0.000 1.109 998 F CA -0.336 57.691 58.000 0.045 0.000 1.031 998 F CB 0.712 39.742 39.000 0.051 0.000 1.234 998 F HN 0.935 nan 8.300 nan 0.000 0.445 999 A N 1.997 124.883 122.820 0.110 0.000 4.979 999 A HA -0.299 3.931 4.320 -0.151 0.000 0.303 999 A C 1.546 179.154 177.584 0.039 0.000 2.031 999 A CA 1.608 53.689 52.037 0.073 0.000 0.714 999 A CB -1.951 17.105 19.000 0.092 0.000 1.259 999 A HN 0.624 nan 8.150 nan 0.000 0.355 1000 S N -0.284 115.445 115.700 0.048 0.000 2.526 1000 S HA 0.307 4.687 4.470 -0.151 0.000 0.220 1000 S C 0.488 175.110 174.600 0.037 0.000 1.017 1000 S CA 0.783 59.000 58.200 0.028 0.000 0.930 1000 S CB 0.515 63.728 63.200 0.023 0.000 0.856 1000 S HN 0.981 nan 8.310 nan 0.000 0.497 1001 T N 3.395 117.994 114.554 0.075 0.000 2.794 1001 T HA 0.574 4.834 4.350 -0.151 0.000 0.296 1001 T C 0.063 174.837 174.700 0.124 0.000 0.949 1001 T CA -0.197 61.957 62.100 0.091 0.000 1.101 1001 T CB 1.086 70.018 68.868 0.107 0.000 0.905 1001 T HN 0.269 nan 8.240 nan 0.000 0.516 1002 A N 4.874 127.738 122.820 0.074 0.000 2.309 1002 A HA 0.777 5.006 4.320 -0.151 0.000 0.298 1002 A C 0.298 177.941 177.584 0.098 0.000 1.165 1002 A CA -0.711 51.368 52.037 0.069 0.000 0.821 1002 A CB 0.620 19.632 19.000 0.020 0.000 1.102 1002 A HN 0.867 nan 8.150 nan 0.000 0.500 1003 R N -0.064 120.532 120.500 0.160 0.000 2.710 1003 R HA 0.556 4.806 4.340 -0.151 0.000 0.270 1003 R C -1.138 175.223 176.300 0.102 0.000 1.021 1003 R CA -0.568 55.592 56.100 0.100 0.000 0.889 1003 R CB 2.084 32.449 30.300 0.107 0.000 1.243 1003 R HN 0.789 nan 8.270 nan 0.000 0.464 1004 T N -0.298 114.242 114.554 -0.023 0.000 2.749 1004 T HA 0.625 4.884 4.350 -0.151 0.000 0.287 1004 T C 0.067 174.806 174.700 0.064 0.000 0.970 1004 T CA -0.682 61.438 62.100 0.034 0.000 0.980 1004 T CB 0.349 69.214 68.868 -0.004 0.000 0.924 1004 T HN 0.426 nan 8.240 nan 0.000 0.456 1005 I N -0.061 120.623 120.570 0.189 0.000 3.170 1005 I HA 0.840 4.920 4.170 -0.151 0.000 0.312 1005 I C -0.445 175.764 176.117 0.153 0.000 1.085 1005 I CA -1.725 59.695 61.300 0.201 0.000 0.999 1005 I CB 1.838 39.863 38.000 0.042 0.000 1.233 1005 I HN 0.631 nan 8.210 nan 0.000 0.467 1006 R N 1.627 122.156 120.500 0.048 0.000 2.744 1006 R HA 0.776 5.025 4.340 -0.151 0.000 0.279 1006 R C -1.619 174.588 176.300 -0.155 0.000 0.977 1006 R CA -0.790 55.225 56.100 -0.142 0.000 0.906 1006 R CB 2.295 32.438 30.300 -0.262 0.000 1.197 1006 R HN 0.570 nan 8.270 nan 0.000 0.463 1007 I N 1.566 121.981 120.570 -0.259 0.000 2.474 1007 I HA 0.476 4.556 4.170 -0.151 0.000 0.294 1007 I C -0.140 175.804 176.117 -0.288 0.000 1.005 1007 I CA -0.275 60.844 61.300 -0.302 0.000 1.113 1007 I CB 2.079 39.763 38.000 -0.526 0.000 1.289 1007 I HN 0.653 nan 8.210 nan 0.000 0.436 1008 A N 3.901 126.588 122.820 -0.221 0.000 2.311 1008 A HA 0.802 5.031 4.320 -0.151 0.000 0.334 1008 A C 0.166 177.624 177.584 -0.209 0.000 1.139 1008 A CA -0.500 51.407 52.037 -0.215 0.000 0.830 1008 A CB 0.852 19.732 19.000 -0.201 0.000 1.234 1008 A HN 0.745 nan 8.150 nan 0.000 0.483 1009 S N -0.099 115.485 115.700 -0.193 0.000 2.606 1009 S HA 0.333 4.712 4.470 -0.151 0.000 0.257 1009 S C 0.109 174.612 174.600 -0.161 0.000 1.327 1009 S CA 0.069 58.185 58.200 -0.139 0.000 0.984 1009 S CB 0.675 63.789 63.200 -0.143 0.000 0.941 1009 S HN 0.781 nan 8.310 nan 0.000 0.576 1010 Q N 0.274 120.000 119.800 -0.123 0.000 2.563 1010 Q HA 0.259 4.509 4.340 -0.151 0.000 0.367 1010 Q C -1.323 174.599 176.000 -0.130 0.000 0.845 1010 Q CA -0.203 55.516 55.803 -0.139 0.000 1.077 1010 Q CB -0.241 28.439 28.738 -0.095 0.000 1.409 1010 Q HN 0.816 nan 8.270 nan 0.000 0.396 1011 N N 2.566 121.171 118.700 -0.159 0.000 2.520 1011 N HA 0.241 4.891 4.740 -0.151 0.000 0.273 1011 N C -2.447 172.966 175.510 -0.161 0.000 1.155 1011 N CA -1.171 51.791 53.050 -0.145 0.000 0.967 1011 N CB 0.803 39.195 38.487 -0.159 0.000 1.092 1011 N HN 0.297 nan 8.380 nan 0.000 0.457 1012 P HA 0.104 nan 4.420 nan 0.000 0.276 1012 P C -0.804 176.374 177.300 -0.203 0.000 1.252 1012 P CA -0.291 62.724 63.100 -0.140 0.000 0.802 1012 P CB 1.036 32.679 31.700 -0.095 0.000 1.035 1013 V N 2.175 121.915 119.914 -0.291 0.000 2.417 1013 V HA 0.283 4.313 4.120 -0.151 0.000 0.291 1013 V C 0.622 176.380 176.094 -0.560 0.000 1.024 1013 V CA -0.569 61.418 62.300 -0.522 0.000 0.861 1013 V CB 0.926 32.196 31.823 -0.922 0.000 0.985 1013 V HN 0.587 nan 8.190 nan 0.000 0.436 1014 N N 3.254 121.725 118.700 -0.382 0.000 2.558 1014 N HA 0.164 4.814 4.740 -0.151 0.000 0.233 1014 N C 0.331 175.779 175.510 -0.104 0.000 1.038 1014 N CA -0.408 52.534 53.050 -0.180 0.000 0.934 1014 N CB 0.551 38.998 38.487 -0.067 0.000 1.175 1014 N HN 0.726 nan 8.380 nan 0.000 0.512 1015 W N 2.785 124.144 121.300 0.099 0.000 2.379 1015 W HA 0.026 4.595 4.660 -0.151 0.000 0.307 1015 W C 0.303 176.965 176.519 0.237 0.000 1.200 1015 W CA -0.022 57.431 57.345 0.180 0.000 1.297 1015 W CB 0.195 29.716 29.460 0.103 0.000 1.140 1015 W HN 0.305 nan 8.180 nan 0.000 0.507 1016 L N 0.508 121.966 121.223 0.392 0.000 2.354 1016 L HA 0.354 4.604 4.340 -0.151 0.000 0.264 1016 L C -0.022 176.946 176.870 0.164 0.000 1.008 1016 L CA -1.081 53.922 54.840 0.272 0.000 0.819 1016 L CB 0.615 42.825 42.059 0.252 0.000 1.339 1016 L HN -0.130 nan 8.230 nan 0.000 0.420 1017 N N 0.859 119.633 118.700 0.123 0.000 2.364 1017 N HA 0.208 4.858 4.740 -0.151 0.000 0.264 1017 N C 0.798 176.352 175.510 0.073 0.000 1.263 1017 N CA -0.441 52.659 53.050 0.082 0.000 0.959 1017 N CB 0.581 39.106 38.487 0.063 0.000 1.204 1017 N HN 0.429 nan 8.380 nan 0.000 0.550 1018 N N 0.646 119.378 118.700 0.054 0.000 2.459 1018 N HA -0.078 4.572 4.740 -0.151 0.000 0.181 1018 N C 0.205 175.740 175.510 0.042 0.000 1.046 1018 N CA 0.706 53.784 53.050 0.046 0.000 0.904 1018 N CB 0.006 38.514 38.487 0.035 0.000 0.964 1018 N HN 0.467 nan 8.380 nan 0.000 0.444 1019 D N -0.189 120.235 120.400 0.041 0.000 2.277 1019 D HA 0.018 4.567 4.640 -0.151 0.000 0.208 1019 D C 1.453 177.776 176.300 0.038 0.000 0.962 1019 D CA 0.973 54.993 54.000 0.034 0.000 0.865 1019 D CB 0.214 41.031 40.800 0.028 0.000 0.939 1019 D HN 0.377 nan 8.370 nan 0.000 0.510 1020 G N 0.840 109.673 108.800 0.054 0.000 2.179 1020 G HA2 -0.248 3.622 3.960 -0.151 0.000 0.220 1020 G HA3 -0.248 3.622 3.960 -0.151 0.000 0.220 1020 G C 0.451 175.388 174.900 0.062 0.000 0.990 1020 G CA 0.378 45.515 45.100 0.062 0.000 0.646 1020 G HN 0.483 nan 8.290 nan 0.000 0.517 1021 S N 0.337 116.070 115.700 0.055 0.000 2.592 1021 S HA 0.604 4.983 4.470 -0.151 0.000 0.271 1021 S C 0.394 175.045 174.600 0.084 0.000 1.326 1021 S CA 0.541 58.767 58.200 0.044 0.000 1.024 1021 S CB 1.470 64.688 63.200 0.030 0.000 0.921 1021 S HN 0.607 nan 8.310 nan 0.000 0.527 1022 T N 2.824 117.419 114.554 0.069 0.000 2.853 1022 T HA 0.155 4.414 4.350 -0.151 0.000 0.298 1022 T C 0.811 175.602 174.700 0.152 0.000 0.978 1022 T CA -0.193 61.994 62.100 0.145 0.000 1.152 1022 T CB 0.809 69.710 68.868 0.054 0.000 0.914 1022 T HN 0.802 nan 8.240 nan 0.000 0.539 1023 K N 2.472 122.999 120.400 0.211 0.000 2.467 1023 K HA 0.181 4.411 4.320 -0.151 0.000 0.231 1023 K C 0.359 177.049 176.600 0.150 0.000 1.065 1023 K CA -0.067 56.306 56.287 0.143 0.000 1.004 1023 K CB 0.324 32.892 32.500 0.114 0.000 1.309 1023 K HN 0.538 nan 8.250 nan 0.000 0.462 1024 Q N 0.623 120.506 119.800 0.138 0.000 2.261 1024 Q HA 0.174 4.424 4.340 -0.151 0.000 0.252 1024 Q C -0.266 175.901 176.000 0.279 0.000 0.915 1024 Q CA -0.291 55.570 55.803 0.097 0.000 0.915 1024 Q CB 1.847 30.531 28.738 -0.089 0.000 1.204 1024 Q HN 0.256 nan 8.270 nan 0.000 0.421 1025 S N 0.917 116.798 115.700 0.301 0.000 2.572 1025 S HA 0.352 4.731 4.470 -0.151 0.000 0.228 1025 S C 0.215 175.134 174.600 0.531 0.000 0.963 1025 S CA 0.211 58.726 58.200 0.525 0.000 0.939 1025 S CB 0.519 63.919 63.200 0.334 0.000 0.804 1025 S HN 0.852 nan 8.310 nan 0.000 0.480 1026 G N 1.164 110.118 108.800 0.256 0.000 2.404 1026 G HA2 0.316 4.186 3.960 -0.151 0.000 0.253 1026 G HA3 0.316 4.186 3.960 -0.151 0.000 0.253 1026 G C -2.021 172.919 174.900 0.067 0.000 1.253 1026 G CA -0.435 44.751 45.100 0.143 0.000 0.917 1026 G HN 0.341 nan 8.290 nan 0.000 0.480 1027 W N -1.158 120.148 121.300 0.009 0.000 3.025 1027 W HA 0.746 5.316 4.660 -0.151 0.000 0.343 1027 W C -1.687 174.829 176.519 -0.005 0.000 1.246 1027 W CA -1.187 56.120 57.345 -0.064 0.000 1.178 1027 W CB 1.048 30.407 29.460 -0.168 0.000 1.463 1027 W HN 1.204 nan 8.180 nan 0.000 0.578 1028 Y N 0.164 120.611 120.300 0.245 0.000 2.581 1028 Y HA 0.812 5.272 4.550 -0.151 0.000 0.337 1028 Y C -2.220 173.614 175.900 -0.109 0.000 1.108 1028 Y CA -1.685 56.370 58.100 -0.074 0.000 1.033 1028 Y CB 1.673 39.959 38.460 -0.289 0.000 1.318 1028 Y HN 0.501 nan 8.280 nan 0.000 0.459 1029 L N 3.495 124.584 121.223 -0.225 0.000 2.491 1029 L HA 0.509 4.759 4.340 -0.151 0.000 0.267 1029 L C -1.629 174.920 176.870 -0.535 0.000 0.971 1029 L CA -0.423 54.177 54.840 -0.400 0.000 0.857 1029 L CB 1.531 43.322 42.059 -0.445 0.000 1.226 1029 L HN 0.791 nan 8.230 nan 0.000 0.408 1030 D N 4.203 124.405 120.400 -0.330 0.000 2.350 1030 D HA 0.153 4.703 4.640 -0.151 0.000 0.249 1030 D C -0.399 175.684 176.300 -0.361 0.000 1.119 1030 D CA 0.339 54.153 54.000 -0.310 0.000 0.886 1030 D CB 0.859 41.600 40.800 -0.097 0.000 1.195 1030 D HN 0.303 nan 8.370 nan 0.000 0.437 1031 F N 3.227 123.092 119.950 -0.140 0.000 2.600 1031 F HA 0.159 4.595 4.527 -0.151 0.000 0.345 1031 F C 0.804 176.524 175.800 -0.132 0.000 1.271 1031 F CA -0.168 57.734 58.000 -0.163 0.000 1.138 1031 F CB -0.638 38.288 39.000 -0.124 0.000 1.449 1031 F HN 0.095 nan 8.300 nan 0.000 0.645 1032 M N 1.060 120.653 119.600 -0.013 0.000 2.484 1032 M HA 0.386 4.776 4.480 -0.151 0.000 0.292 1032 M C -2.165 174.076 176.300 -0.097 0.000 1.123 1032 M CA -0.846 54.425 55.300 -0.048 0.000 0.910 1032 M CB 1.775 34.356 32.600 -0.032 0.000 1.782 1032 M HN -0.119 nan 8.290 nan 0.000 0.512 1033 V N 4.297 124.144 119.914 -0.113 0.000 2.334 1033 V HA 0.367 4.397 4.120 -0.151 0.000 0.267 1033 V C 0.441 176.485 176.094 -0.083 0.000 1.040 1033 V CA 0.394 62.619 62.300 -0.126 0.000 0.866 1033 V CB 0.633 32.359 31.823 -0.163 0.000 1.019 1033 V HN 1.108 nan 8.190 nan 0.000 0.468 1034 N N 5.112 123.767 118.700 -0.075 0.000 2.738 1034 N HA -0.180 4.470 4.740 -0.151 0.000 0.249 1034 N C 1.024 176.512 175.510 -0.036 0.000 1.047 1034 N CA 1.749 54.771 53.050 -0.048 0.000 0.707 1034 N CB -1.227 37.241 38.487 -0.032 0.000 0.937 1034 N HN 1.853 nan 8.380 nan 0.000 0.545 1035 G N -1.394 107.383 108.800 -0.039 0.000 2.220 1035 G HA2 -0.332 3.537 3.960 -0.151 0.000 0.269 1035 G HA3 -0.332 3.537 3.960 -0.151 0.000 0.269 1035 G C 0.255 175.143 174.900 -0.020 0.000 0.977 1035 G CA 1.353 46.438 45.100 -0.025 0.000 0.634 1035 G HN 1.381 nan 8.290 nan 0.000 0.539 1036 T N 1.569 116.108 114.554 -0.026 0.000 2.751 1036 T HA 0.513 4.773 4.350 -0.151 0.000 0.290 1036 T C 0.748 175.438 174.700 -0.016 0.000 0.919 1036 T CA -0.573 61.516 62.100 -0.019 0.000 1.136 1036 T CB -0.091 68.764 68.868 -0.020 0.000 0.875 1036 T HN 0.471 nan 8.240 nan 0.000 0.532 1037 L N 6.096 127.315 121.223 -0.006 0.000 2.369 1037 L HA 0.359 4.609 4.340 -0.151 0.000 0.279 1037 L C 1.286 178.157 176.870 0.002 0.000 1.108 1037 L CA -0.412 54.429 54.840 0.001 0.000 0.852 1037 L CB 0.471 42.533 42.059 0.005 0.000 1.169 1037 L HN 0.554 nan 8.230 nan 0.000 0.452 1038 K N 2.188 122.590 120.400 0.003 0.000 2.438 1038 K HA 0.209 4.439 4.320 -0.151 0.000 0.206 1038 K C 1.046 177.648 176.600 0.004 0.000 1.081 1038 K CA 0.466 56.756 56.287 0.004 0.000 1.053 1038 K CB 1.331 33.833 32.500 0.003 0.000 0.908 1038 K HN 0.884 nan 8.250 nan 0.000 0.556 1039 G N 2.518 111.322 108.800 0.006 0.000 2.160 1039 G HA2 -0.295 3.574 3.960 -0.151 0.000 0.244 1039 G HA3 -0.295 3.574 3.960 -0.151 0.000 0.244 1039 G C -0.120 174.767 174.900 -0.022 0.000 1.022 1039 G CA 0.471 45.571 45.100 -0.001 0.000 0.741 1039 G HN 0.385 nan 8.290 nan 0.000 0.508 1040 E N 0.218 120.411 120.200 -0.012 0.000 2.384 1040 E HA 0.525 4.784 4.350 -0.151 0.000 0.266 1040 E C 1.024 177.561 176.600 -0.105 0.000 1.012 1040 E CA 0.037 56.399 56.400 -0.062 0.000 0.901 1040 E CB 0.174 29.851 29.700 -0.038 0.000 0.967 1040 E HN 0.650 nan 8.360 nan 0.000 0.435 1041 M N 2.629 122.087 119.600 -0.238 0.000 2.683 1041 M HA 0.433 4.823 4.480 -0.151 0.000 0.274 1041 M C -1.754 174.329 176.300 -0.362 0.000 1.272 1041 M CA -1.273 53.885 55.300 -0.238 0.000 0.833 1041 M CB 1.242 33.773 32.600 -0.115 0.000 1.708 1041 M HN 0.397 nan 8.290 nan 0.000 0.463 1042 L N 3.127 124.221 121.223 -0.215 0.000 2.280 1042 L HA 0.501 4.750 4.340 -0.151 0.000 0.287 1042 L C -0.058 176.807 176.870 -0.007 0.000 1.023 1042 L CA -0.362 54.406 54.840 -0.120 0.000 0.819 1042 L CB 1.216 43.307 42.059 0.053 0.000 1.212 1042 L HN 0.845 nan 8.230 nan 0.000 0.420 1043 I N 0.245 120.803 120.570 -0.019 0.000 4.592 1043 I HA 0.371 4.451 4.170 -0.151 0.000 0.329 1043 I C -0.070 176.143 176.117 0.160 0.000 1.309 1043 I CA 0.129 61.450 61.300 0.037 0.000 1.243 1043 I CB 0.105 38.012 38.000 -0.156 0.000 1.241 1043 I HN 0.391 nan 8.210 nan 0.000 0.434 1044 E N 2.845 123.133 120.200 0.146 0.000 2.242 1044 E HA 0.284 4.544 4.350 -0.151 0.000 0.275 1044 E C -0.824 175.887 176.600 0.185 0.000 1.002 1044 E CA -0.491 56.026 56.400 0.195 0.000 0.841 1044 E CB 1.431 31.235 29.700 0.173 0.000 1.109 1044 E HN 0.155 nan 8.360 nan 0.000 0.394 1045 D N 1.350 121.866 120.400 0.193 0.000 2.378 1045 D HA 0.097 4.646 4.640 -0.151 0.000 0.238 1045 D C 0.390 176.791 176.300 0.168 0.000 1.180 1045 D CA 0.515 54.624 54.000 0.181 0.000 0.895 1045 D CB 0.539 41.441 40.800 0.169 0.000 1.192 1045 D HN 0.203 nan 8.370 nan 0.000 0.438 1046 M N 0.486 120.188 119.600 0.169 0.000 2.753 1046 M HA 0.530 4.919 4.480 -0.151 0.000 0.299 1046 M C -0.293 176.094 176.300 0.144 0.000 1.219 1046 M CA -0.816 54.582 55.300 0.164 0.000 0.900 1046 M CB 1.390 34.097 32.600 0.179 0.000 1.628 1046 M HN 0.088 nan 8.290 nan 0.000 0.502 1047 I N 1.058 121.711 120.570 0.137 0.000 2.439 1047 I HA 0.495 4.575 4.170 -0.151 0.000 0.285 1047 I C -0.693 175.486 176.117 0.104 0.000 1.021 1047 I CA -0.646 60.725 61.300 0.118 0.000 1.091 1047 I CB 1.817 39.885 38.000 0.114 0.000 1.242 1047 I HN 0.706 nan 8.210 nan 0.000 0.439 1048 A N 7.930 130.807 122.820 0.094 0.000 2.260 1048 A HA 0.847 5.077 4.320 -0.151 0.000 0.314 1048 A C -0.776 176.847 177.584 0.065 0.000 1.257 1048 A CA -0.429 51.653 52.037 0.075 0.000 0.871 1048 A CB 0.823 19.872 19.000 0.083 0.000 1.166 1048 A HN 0.771 nan 8.150 nan 0.000 0.522 1049 I N 2.525 123.123 120.570 0.046 0.000 2.656 1049 I HA 0.587 4.667 4.170 -0.151 0.000 0.292 1049 I C 0.769 176.900 176.117 0.023 0.000 1.144 1049 I CA 0.642 61.967 61.300 0.042 0.000 1.038 1049 I CB 1.763 39.790 38.000 0.044 0.000 1.244 1049 I HN 1.284 nan 8.210 nan 0.000 0.420 1050 G N 6.254 115.069 108.800 0.025 0.000 2.660 1050 G HA2 -0.347 3.523 3.960 -0.151 0.000 0.321 1050 G HA3 -0.347 3.523 3.960 -0.151 0.000 0.321 1050 G C 0.185 175.091 174.900 0.009 0.000 1.246 1050 G CA 0.753 45.859 45.100 0.011 0.000 1.000 1050 G HN 0.729 nan 8.290 nan 0.000 0.550 1051 Q N 0.473 120.279 119.800 0.011 0.000 2.225 1051 Q HA 0.500 4.750 4.340 -0.151 0.000 0.259 1051 Q C 0.108 176.126 176.000 0.030 0.000 0.872 1051 Q CA 0.336 56.146 55.803 0.012 0.000 1.042 1051 Q CB 0.883 29.723 28.738 0.171 0.000 1.142 1051 Q HN 1.130 nan 8.270 nan 0.000 0.463 1052 V N -4.065 115.842 119.914 -0.012 0.000 3.087 1052 V HA 0.704 4.734 4.120 -0.151 0.000 0.306 1052 V C -1.229 174.845 176.094 -0.033 0.000 1.187 1052 V CA -1.032 61.248 62.300 -0.032 0.000 0.999 1052 V CB 2.191 34.021 31.823 0.012 0.000 1.049 1052 V HN -0.118 nan 8.190 nan 0.000 0.431 1053 V N 5.042 124.940 119.914 -0.026 0.000 2.487 1053 V HA 0.666 4.695 4.120 -0.151 0.000 0.298 1053 V C -0.682 175.463 176.094 0.085 0.000 1.028 1053 V CA -0.487 61.840 62.300 0.047 0.000 0.860 1053 V CB 1.378 33.252 31.823 0.086 0.000 0.991 1053 V HN 0.895 nan 8.190 nan 0.000 0.427 1054 L N 7.907 129.204 121.223 0.122 0.000 2.307 1054 L HA 0.739 4.988 4.340 -0.151 0.000 0.284 1054 L C -0.441 176.553 176.870 0.206 0.000 1.023 1054 L CA -0.507 54.444 54.840 0.184 0.000 0.810 1054 L CB 1.510 43.674 42.059 0.175 0.000 1.231 1054 L HN 0.695 nan 8.230 nan 0.000 0.423 1055 L N 0.955 122.333 121.223 0.259 0.000 2.469 1055 L HA 0.701 4.951 4.340 -0.151 0.000 0.256 1055 L C -1.167 175.853 176.870 0.249 0.000 1.006 1055 L CA -0.744 54.241 54.840 0.243 0.000 0.832 1055 L CB 2.115 44.330 42.059 0.261 0.000 1.421 1055 L HN 0.574 nan 8.230 nan 0.000 0.410 1056 Q N 0.900 120.804 119.800 0.175 0.000 2.321 1056 Q HA 0.521 4.771 4.340 -0.151 0.000 0.270 1056 Q C -1.465 174.573 176.000 0.063 0.000 1.032 1056 Q CA -0.388 55.485 55.803 0.117 0.000 0.784 1056 Q CB 2.567 31.341 28.738 0.060 0.000 1.264 1056 Q HN 0.882 nan 8.270 nan 0.000 0.448 1057 T N 3.086 117.672 114.554 0.053 0.000 2.952 1057 T HA 0.675 4.935 4.350 -0.151 0.000 0.286 1057 T C -0.895 173.762 174.700 -0.072 0.000 1.024 1057 T CA -0.654 61.380 62.100 -0.110 0.000 1.029 1057 T CB 0.949 69.674 68.868 -0.237 0.000 1.094 1057 T HN 0.621 nan 8.240 nan 0.000 0.515 1058 I N 1.684 122.158 120.570 -0.159 0.000 2.545 1058 I HA 0.515 4.595 4.170 -0.151 0.000 0.292 1058 I C -0.997 175.028 176.117 -0.152 0.000 1.040 1058 I CA -0.447 60.762 61.300 -0.150 0.000 1.068 1058 I CB 2.218 40.064 38.000 -0.257 0.000 1.251 1058 I HN 0.571 nan 8.210 nan 0.000 0.424 1059 T N 7.784 122.300 114.554 -0.063 0.000 2.912 1059 T HA 0.399 4.659 4.350 -0.151 0.000 0.326 1059 T C -2.609 172.077 174.700 -0.023 0.000 1.080 1059 T CA -1.089 60.991 62.100 -0.034 0.000 1.000 1059 T CB 1.260 70.160 68.868 0.053 0.000 1.008 1059 T HN 0.331 nan 8.240 nan 0.000 0.473 1060 P HA 0.152 nan 4.420 nan 0.000 0.264 1060 P C -0.120 177.200 177.300 0.032 0.000 1.193 1060 P CA -0.197 62.916 63.100 0.023 0.000 0.763 1060 P CB 0.531 32.258 31.700 0.044 0.000 0.810 1070 S N 0.107 115.808 115.700 0.001 0.000 2.532 1070 S HA 0.776 5.156 4.470 -0.151 0.000 0.301 1070 S C -0.680 173.897 174.600 -0.039 0.000 1.083 1070 S CA -0.715 57.465 58.200 -0.033 0.000 1.025 1070 S CB 1.357 64.560 63.200 0.006 0.000 1.056 1070 S HN 0.706 nan 8.310 nan 0.000 0.494 1071 N N 0.579 119.189 118.700 -0.151 0.000 2.342 1071 N HA 0.496 5.146 4.740 -0.151 0.000 0.293 1071 N C -1.912 173.410 175.510 -0.314 0.000 1.026 1071 N CA -0.513 52.448 53.050 -0.147 0.000 0.857 1071 N CB 1.195 39.588 38.487 -0.157 0.000 1.256 1071 N HN 0.638 nan 8.380 nan 0.000 0.484 1072 W N 1.061 122.236 121.300 -0.208 0.000 2.532 1072 W HA 0.343 4.912 4.660 -0.152 0.000 0.321 1072 W C -0.431 175.834 176.519 -0.423 0.000 1.037 1072 W CA -0.421 56.701 57.345 -0.371 0.000 1.220 1072 W CB 1.834 31.036 29.460 -0.430 0.000 1.361 1072 W HN 0.207 nan 8.180 nan 0.000 0.468 1073 T N 3.631 118.000 114.554 -0.309 0.000 2.767 1073 T HA 0.435 4.695 4.350 -0.151 0.000 0.284 1073 T C -1.069 173.463 174.700 -0.279 0.000 0.973 1073 T CA -0.235 61.731 62.100 -0.225 0.000 0.996 1073 T CB 0.412 69.099 68.868 -0.302 0.000 0.927 1073 T HN 0.100 nan 8.240 nan 0.000 0.456 1074 Y N 0.342 120.744 120.300 0.170 0.000 2.524 1074 Y HA 0.636 5.095 4.550 -0.152 0.000 0.344 1074 Y C 0.672 176.809 175.900 0.394 0.000 1.012 1074 Y CA -1.108 57.148 58.100 0.260 0.000 1.068 1074 Y CB 2.181 40.751 38.460 0.184 0.000 1.249 1074 Y HN 0.777 nan 8.280 nan 0.000 0.468 1075 G N 3.201 112.322 108.800 0.536 0.000 2.782 1075 G HA2 0.642 4.512 3.960 -0.151 0.000 0.289 1075 G HA3 0.642 4.512 3.960 -0.151 0.000 0.289 1075 G C -1.477 173.414 174.900 -0.014 0.000 1.463 1075 G CA -0.441 44.727 45.100 0.113 0.000 1.019 1075 G HN 0.478 nan 8.290 nan 0.000 0.536 1076 L N 0.946 122.137 121.223 -0.053 0.000 2.303 1076 L HA 0.506 4.756 4.340 -0.151 0.000 0.266 1076 L C -0.545 176.174 176.870 -0.252 0.000 1.011 1076 L CA -1.260 53.470 54.840 -0.182 0.000 0.818 1076 L CB 2.335 44.261 42.059 -0.222 0.000 1.326 1076 L HN 0.392 nan 8.230 nan 0.000 0.435 1077 D N 2.353 122.547 120.400 -0.343 0.000 2.338 1077 D HA 0.102 4.652 4.640 -0.151 0.000 0.255 1077 D C -1.580 174.495 176.300 -0.376 0.000 1.237 1077 D CA -1.938 51.859 54.000 -0.338 0.000 0.883 1077 D CB 1.228 41.849 40.800 -0.298 0.000 1.087 1077 D HN 0.173 nan 8.370 nan 0.000 0.485 1078 P HA -0.173 nan 4.420 nan 0.000 0.220 1078 P C 0.837 178.198 177.300 0.101 0.000 1.148 1078 P CA 1.146 64.174 63.100 -0.121 0.000 0.803 1078 P CB -0.075 31.493 31.700 -0.219 0.000 0.782 1079 Y N -1.012 119.345 120.300 0.096 0.000 2.561 1079 Y HA 0.048 4.508 4.550 -0.150 0.000 0.291 1079 Y C 2.443 178.446 175.900 0.172 0.000 1.141 1079 Y CA 0.737 58.948 58.100 0.186 0.000 1.303 1079 Y CB -0.062 38.435 38.460 0.062 0.000 1.015 1079 Y HN 0.018 nan 8.280 nan 0.000 0.547 1080 T N -2.398 112.027 114.554 -0.215 0.000 3.028 1080 T HA 0.266 4.526 4.350 -0.151 0.000 0.262 1080 T C 1.466 175.263 174.700 -1.505 0.000 0.916 1080 T CA 0.712 62.467 62.100 -0.576 0.000 0.873 1080 T CB -0.063 68.614 68.868 -0.318 0.000 1.232 1080 T HN 0.399 nan 8.240 nan 0.000 0.529 1081 G N 0.689 108.262 108.800 -2.046 0.000 2.184 1081 G HA2 -0.131 3.739 3.960 -0.151 0.000 0.264 1081 G HA3 -0.131 3.739 3.960 -0.151 0.000 0.264 1081 G C 0.568 174.846 174.900 -1.037 0.000 0.975 1081 G CA 0.366 44.038 45.100 -2.380 0.000 0.642 1081 G HN 0.980 nan 8.290 nan 0.000 0.536 1082 G N -1.040 107.326 108.800 -0.723 0.000 2.828 1082 G HA2 0.619 4.489 3.960 -0.151 0.000 0.244 1082 G HA3 0.619 4.489 3.960 -0.151 0.000 0.244 1082 G C 0.071 174.757 174.900 -0.356 0.000 1.365 1082 G CA -0.153 44.673 45.100 -0.456 0.000 1.041 1082 G HN 0.519 nan 8.290 nan 0.000 0.560 1083 R N 0.256 120.594 120.500 -0.270 0.000 2.489 1083 R HA 0.176 4.425 4.340 -0.151 0.000 0.287 1083 R C 0.579 176.711 176.300 -0.281 0.000 1.053 1083 R CA 0.196 56.154 56.100 -0.236 0.000 1.036 1083 R CB -0.059 30.140 30.300 -0.168 0.000 0.966 1083 R HN 0.614 nan 8.270 nan 0.000 0.432 1084 T N 0.743 115.065 114.554 -0.387 0.000 2.802 1084 T HA 0.010 4.270 4.350 -0.151 0.000 0.305 1084 T C 1.288 175.716 174.700 -0.453 0.000 1.053 1084 T CA -0.178 61.565 62.100 -0.594 0.000 1.058 1084 T CB 1.169 69.319 68.868 -1.197 0.000 0.988 1084 T HN 0.653 nan 8.240 nan 0.000 0.539 1085 S N -0.337 115.149 115.700 -0.356 0.000 2.575 1085 S HA 0.246 4.626 4.470 -0.151 0.000 0.215 1085 S C 0.108 174.709 174.600 0.002 0.000 0.966 1085 S CA -0.931 57.212 58.200 -0.095 0.000 0.911 1085 S CB -0.913 62.312 63.200 0.043 0.000 0.780 1085 S HN 0.751 nan 8.310 nan 0.000 0.514 1086 F N -0.039 119.895 119.950 -0.027 0.000 2.603 1086 F HA 0.757 5.193 4.527 -0.151 0.000 0.317 1086 F C -0.224 175.551 175.800 -0.042 0.000 1.066 1086 F CA -1.197 56.788 58.000 -0.026 0.000 0.941 1086 F CB 0.805 39.786 39.000 -0.032 0.000 1.291 1086 F HN -0.084 nan 8.300 nan 0.000 0.472 1087 T N 0.478 115.122 114.554 0.150 0.000 2.851 1087 T HA 0.281 4.540 4.350 -0.151 0.000 0.298 1087 T C 0.442 175.194 174.700 0.087 0.000 0.977 1087 T CA 0.030 62.160 62.100 0.051 0.000 1.126 1087 T CB 1.286 70.199 68.868 0.075 0.000 0.916 1087 T HN 0.929 nan 8.240 nan 0.000 0.529 1088 V N 4.599 124.444 119.914 -0.115 0.000 2.492 1088 V HA 0.371 4.401 4.120 -0.151 0.000 0.241 1088 V C 0.041 175.922 176.094 -0.355 0.000 1.041 1088 V CA 0.486 62.621 62.300 -0.275 0.000 1.057 1088 V CB -0.327 31.096 31.823 -0.666 0.000 0.711 1088 V HN 0.823 nan 8.190 nan 0.000 0.468 1089 F N 1.466 121.409 119.950 -0.013 0.000 2.422 1089 F HA 0.486 4.921 4.527 -0.152 0.000 0.333 1089 F C 0.052 175.817 175.800 -0.058 0.000 1.095 1089 F CA -1.248 56.724 58.000 -0.045 0.000 1.038 1089 F CB 0.817 39.757 39.000 -0.100 0.000 1.156 1089 F HN 0.051 nan 8.300 nan 0.000 0.483 1090 D N 3.329 123.825 120.400 0.160 0.000 2.483 1090 D HA 0.198 4.748 4.640 -0.151 0.000 0.220 1090 D C 0.524 176.844 176.300 0.033 0.000 1.173 1090 D CA 0.164 54.211 54.000 0.078 0.000 0.964 1090 D CB 0.177 41.016 40.800 0.066 0.000 1.046 1090 D HN 0.531 nan 8.370 nan 0.000 0.517 1091 L N 2.330 123.525 121.223 -0.046 0.000 2.492 1091 L HA 0.150 4.400 4.340 -0.151 0.000 0.223 1091 L C 1.954 178.817 176.870 -0.012 0.000 1.132 1091 L CA 0.397 55.136 54.840 -0.169 0.000 0.850 1091 L CB -0.019 41.669 42.059 -0.617 0.000 0.966 1091 L HN 0.413 nan 8.230 nan 0.000 0.454 1092 A N -0.277 122.588 122.820 0.075 0.000 2.307 1092 A HA 0.116 4.345 4.320 -0.151 0.000 0.218 1092 A C 1.020 178.654 177.584 0.082 0.000 1.228 1092 A CA -0.323 51.797 52.037 0.139 0.000 0.857 1092 A CB -0.268 18.831 19.000 0.165 0.000 0.897 1092 A HN 0.379 nan 8.150 nan 0.000 0.495 1093 R N -1.030 119.501 120.500 0.052 0.000 3.416 1093 R HA -0.181 4.069 4.340 -0.151 0.000 0.263 1093 R C 0.339 176.663 176.300 0.040 0.000 1.053 1093 R CA 0.784 56.906 56.100 0.037 0.000 0.705 1093 R CB -1.455 28.864 30.300 0.032 0.000 1.124 1093 R HN 0.547 nan 8.270 nan 0.000 0.444 1094 Q N -0.901 118.926 119.800 0.045 0.000 2.354 1094 Q HA 0.069 4.319 4.340 -0.151 0.000 0.203 1094 Q C 1.758 177.778 176.000 0.033 0.000 0.933 1094 Q CA 1.492 57.319 55.803 0.041 0.000 0.901 1094 Q CB 0.681 29.449 28.738 0.049 0.000 1.007 1094 Q HN 0.720 nan 8.270 nan 0.000 0.495 1095 G N 0.451 109.271 108.800 0.033 0.000 2.176 1095 G HA2 -0.249 3.621 3.960 -0.151 0.000 0.232 1095 G HA3 -0.249 3.621 3.960 -0.151 0.000 0.232 1095 G C 0.253 175.170 174.900 0.029 0.000 0.986 1095 G CA 0.328 45.445 45.100 0.028 0.000 0.643 1095 G HN 0.390 nan 8.290 nan 0.000 0.522 1096 V N -3.122 116.812 119.914 0.033 0.000 3.178 1096 V HA 0.827 4.856 4.120 -0.151 0.000 0.302 1096 V C 0.018 176.136 176.094 0.041 0.000 1.262 1096 V CA -1.081 61.239 62.300 0.032 0.000 1.030 1096 V CB 2.023 33.862 31.823 0.026 0.000 1.074 1096 V HN 0.695 nan 8.190 nan 0.000 0.438 1097 V N 3.220 123.157 119.914 0.039 0.000 2.353 1097 V HA 0.594 4.624 4.120 -0.151 0.000 0.264 1097 V C -0.238 175.888 176.094 0.052 0.000 1.049 1097 V CA 0.299 62.629 62.300 0.049 0.000 0.896 1097 V CB 0.002 31.852 31.823 0.046 0.000 1.025 1097 V HN 1.208 nan 8.190 nan 0.000 0.475 1098 D N 2.465 122.902 120.400 0.062 0.000 2.732 1098 D HA 0.302 4.851 4.640 -0.151 0.000 0.292 1098 D C 1.166 177.515 176.300 0.081 0.000 1.135 1098 D CA -0.027 54.011 54.000 0.064 0.000 1.071 1098 D CB 1.000 41.833 40.800 0.055 0.000 1.457 1098 D HN 0.276 nan 8.370 nan 0.000 0.547 1099 S N -0.839 114.908 115.700 0.078 0.000 2.465 1099 S HA -0.227 4.152 4.470 -0.151 0.000 0.241 1099 S C 1.309 175.981 174.600 0.120 0.000 1.000 1099 S CA 0.774 59.029 58.200 0.091 0.000 0.964 1099 S CB -0.604 62.639 63.200 0.071 0.000 0.763 1099 S HN 0.477 nan 8.310 nan 0.000 0.512 1100 K N 0.960 121.431 120.400 0.119 0.000 2.360 1100 K HA 0.083 4.313 4.320 -0.151 0.000 0.201 1100 K C 1.500 178.262 176.600 0.270 0.000 1.046 1100 K CA 1.156 57.536 56.287 0.154 0.000 0.945 1100 K CB -0.150 32.424 32.500 0.123 0.000 0.750 1100 K HN 0.386 nan 8.250 nan 0.000 0.464 1101 S N 0.533 116.367 115.700 0.223 0.000 2.556 1101 S HA 0.042 4.422 4.470 -0.151 0.000 0.216 1101 S C 0.032 174.776 174.600 0.240 0.000 0.970 1101 S CA -0.081 58.239 58.200 0.201 0.000 0.912 1101 S CB 0.203 63.423 63.200 0.034 0.000 0.790 1101 S HN 0.229 nan 8.310 nan 0.000 0.504 1102 D N 0.632 121.196 120.400 0.274 0.000 2.377 1102 D HA 0.294 4.844 4.640 -0.151 0.000 0.245 1102 D C -0.584 175.978 176.300 0.438 0.000 1.196 1102 D CA 0.021 54.185 54.000 0.274 0.000 0.962 1102 D CB 0.475 41.380 40.800 0.174 0.000 1.127 1102 D HN 0.233 nan 8.370 nan 0.000 0.471 1103 Y N -0.525 119.918 120.300 0.238 0.000 2.462 1103 Y HA 0.279 4.739 4.550 -0.150 0.000 0.346 1103 Y C -0.423 175.572 175.900 0.157 0.000 0.976 1103 Y CA -0.845 57.394 58.100 0.231 0.000 1.044 1103 Y CB 1.868 40.495 38.460 0.278 0.000 1.230 1103 Y HN 0.178 nan 8.280 nan 0.000 0.455 1104 S N 5.748 121.100 115.700 -0.580 0.000 2.411 1104 S HA 0.165 4.545 4.470 -0.151 0.000 0.304 1104 S C -1.409 172.989 174.600 -0.336 0.000 1.098 1104 S CA -0.281 57.699 58.200 -0.367 0.000 1.068 1104 S CB -0.681 62.321 63.200 -0.330 0.000 1.032 1104 S HN 0.523 nan 8.310 nan 0.000 0.511 1105 Y N 6.010 126.293 120.300 -0.029 0.000 2.504 1105 Y HA 0.366 4.826 4.550 -0.150 0.000 0.339 1105 Y C 0.006 175.937 175.900 0.051 0.000 0.974 1105 Y CA -1.123 57.071 58.100 0.157 0.000 1.232 1105 Y CB -0.469 38.144 38.460 0.254 0.000 1.108 1105 Y HN 0.789 nan 8.280 nan 0.000 0.509 1106 N N 5.241 123.852 118.700 -0.148 0.000 2.642 1106 N HA -0.282 4.367 4.740 -0.151 0.000 0.269 1106 N C -0.076 175.320 175.510 -0.190 0.000 1.073 1106 N CA 1.407 54.305 53.050 -0.253 0.000 0.748 1106 N CB -0.623 37.565 38.487 -0.498 0.000 0.894 1106 N HN 0.858 nan 8.380 nan 0.000 0.548 1107 K N -2.951 117.380 120.400 -0.115 0.000 3.407 1107 K HA -0.328 3.901 4.320 -0.151 0.000 0.312 1107 K C 0.035 176.597 176.600 -0.065 0.000 1.302 1107 K CA 1.355 57.591 56.287 -0.085 0.000 0.931 1107 K CB -0.858 31.593 32.500 -0.081 0.000 1.257 1107 K HN 0.652 nan 8.250 nan 0.000 0.454 1108 Q N 1.007 120.777 119.800 -0.051 0.000 2.321 1108 Q HA 0.291 4.541 4.340 -0.151 0.000 0.270 1108 Q C -1.187 174.844 176.000 0.052 0.000 1.032 1108 Q CA -0.705 55.099 55.803 0.001 0.000 0.784 1108 Q CB 1.123 29.867 28.738 0.009 0.000 1.264 1108 Q HN 0.065 nan 8.270 nan 0.000 0.448 1109 N N 2.515 121.241 118.700 0.043 0.000 2.405 1109 N HA 0.219 4.868 4.740 -0.151 0.000 0.260 1109 N C -1.214 174.357 175.510 0.101 0.000 1.152 1109 N CA 0.203 53.292 53.050 0.065 0.000 0.948 1109 N CB 1.080 39.595 38.487 0.047 0.000 1.111 1109 N HN 0.272 nan 8.380 nan 0.000 0.485 1110 V N 0.943 120.951 119.914 0.157 0.000 2.914 1110 V HA 0.622 4.651 4.120 -0.151 0.000 0.314 1110 V C 0.029 176.204 176.094 0.135 0.000 1.084 1110 V CA -1.138 61.250 62.300 0.148 0.000 0.963 1110 V CB 2.025 33.973 31.823 0.208 0.000 1.025 1110 V HN 0.690 nan 8.190 nan 0.000 0.432 1111 A N 2.670 125.522 122.820 0.053 0.000 2.425 1111 A HA 0.569 4.799 4.320 -0.151 0.000 0.249 1111 A C -0.258 177.343 177.584 0.027 0.000 1.084 1111 A CA -0.132 51.916 52.037 0.017 0.000 0.781 1111 A CB 0.428 19.368 19.000 -0.099 0.000 1.019 1111 A HN 0.688 nan 8.150 nan 0.000 0.490 1112 V N 3.027 122.972 119.914 0.050 0.000 2.461 1112 V HA 0.142 4.171 4.120 -0.151 0.000 0.275 1112 V C 1.056 177.200 176.094 0.083 0.000 1.047 1112 V CA 0.492 62.817 62.300 0.041 0.000 0.955 1112 V CB 1.196 33.014 31.823 -0.008 0.000 0.988 1112 V HN 1.049 nan 8.190 nan 0.000 0.471 1113 S N 2.985 118.723 115.700 0.064 0.000 2.470 1113 S HA 0.257 4.636 4.470 -0.151 0.000 0.222 1113 S C 0.715 175.501 174.600 0.310 0.000 1.024 1113 S CA 0.593 58.882 58.200 0.148 0.000 0.931 1113 S CB 0.544 63.778 63.200 0.056 0.000 0.791 1113 S HN 0.945 nan 8.310 nan 0.000 0.513 1114 G N -0.029 108.870 108.800 0.164 0.000 2.667 1114 G HA2 0.558 4.427 3.960 -0.151 0.000 0.298 1114 G HA3 0.558 4.427 3.960 -0.151 0.000 0.298 1114 G C -1.442 173.461 174.900 0.005 0.000 1.377 1114 G CA -0.362 44.723 45.100 -0.026 0.000 0.964 1114 G HN -0.000 nan 8.290 nan 0.000 0.493 1115 T N -0.291 114.166 114.554 -0.162 0.000 2.993 1115 T HA 0.441 4.701 4.350 -0.151 0.000 0.312 1115 T C -1.044 173.217 174.700 -0.731 0.000 1.115 1115 T CA -0.555 61.348 62.100 -0.328 0.000 1.027 1115 T CB 1.777 70.372 68.868 -0.456 0.000 1.116 1115 T HN 0.594 nan 8.240 nan 0.000 0.464 1116 E N 3.237 122.647 120.200 -1.316 0.000 2.290 1116 E HA 0.294 4.554 4.350 -0.151 0.000 0.277 1116 E C -0.438 175.707 176.600 -0.759 0.000 1.035 1116 E CA -0.169 55.315 56.400 -1.526 0.000 0.873 1116 E CB 0.609 29.300 29.700 -1.682 0.000 1.029 1116 E HN 0.535 nan 8.360 nan 0.000 0.419 1117 Q N 2.985 122.429 119.800 -0.593 0.000 2.399 1117 Q HA 0.317 4.567 4.340 -0.151 0.000 0.276 1117 Q C -0.588 175.238 176.000 -0.291 0.000 1.098 1117 Q CA -1.004 54.574 55.803 -0.375 0.000 0.827 1117 Q CB 2.092 30.646 28.738 -0.307 0.000 1.386 1117 Q HN 0.438 nan 8.270 nan 0.000 0.443 1118 K N 0.208 120.479 120.400 -0.214 0.000 2.285 1118 K HA 0.064 4.293 4.320 -0.151 0.000 0.255 1118 K C 0.487 176.992 176.600 -0.159 0.000 1.000 1118 K CA 0.231 56.419 56.287 -0.165 0.000 0.887 1118 K CB -0.059 32.367 32.500 -0.124 0.000 0.997 1118 K HN 0.841 nan 8.250 nan 0.000 0.510 1119 G N 1.215 109.935 108.800 -0.134 0.000 2.382 1119 G HA2 -0.170 3.700 3.960 -0.151 0.000 0.239 1119 G HA3 -0.170 3.700 3.960 -0.151 0.000 0.239 1119 G C -0.206 174.574 174.900 -0.201 0.000 0.948 1119 G CA -0.426 44.588 45.100 -0.143 0.000 0.908 1119 G HN 0.339 nan 8.290 nan 0.000 0.415 1120 L N 1.638 122.715 121.223 -0.243 0.000 2.685 1120 L HA 0.226 4.475 4.340 -0.151 0.000 0.305 1120 L C 1.579 178.159 176.870 -0.484 0.000 1.258 1120 L CA 2.250 56.885 54.840 -0.342 0.000 0.876 1120 L CB 0.213 42.028 42.059 -0.408 0.000 1.124 1120 L HN 0.858 nan 8.230 nan 0.000 0.507 1121 G N -0.020 108.604 108.800 -0.294 0.000 4.163 1121 G HA2 0.494 4.364 3.960 -0.151 0.000 0.210 1121 G HA3 0.494 4.364 3.960 -0.151 0.000 0.210 1121 G C 0.439 175.370 174.900 0.052 0.000 1.036 1121 G CA 0.511 45.526 45.100 -0.142 0.000 0.844 1121 G HN 1.147 nan 8.290 nan 0.000 0.428 1122 G N -0.154 108.686 108.800 0.067 0.000 2.894 1122 G HA2 -0.118 3.751 3.960 -0.151 0.000 0.247 1122 G HA3 -0.118 3.751 3.960 -0.151 0.000 0.247 1122 G C -0.391 174.562 174.900 0.088 0.000 1.442 1122 G CA -0.121 45.056 45.100 0.130 0.000 0.897 1122 G HN 0.857 nan 8.290 nan 0.000 0.550 1123 L N 0.299 121.585 121.223 0.105 0.000 2.346 1123 L HA 0.689 4.939 4.340 -0.151 0.000 0.276 1123 L C 0.260 177.190 176.870 0.100 0.000 1.006 1123 L CA -0.738 54.158 54.840 0.092 0.000 0.817 1123 L CB 2.383 44.505 42.059 0.104 0.000 1.272 1123 L HN 0.733 nan 8.230 nan 0.000 0.421 1124 T N 3.948 118.554 114.554 0.087 0.000 2.893 1124 T HA 0.437 4.696 4.350 -0.151 0.000 0.293 1124 T C -1.104 173.644 174.700 0.081 0.000 1.027 1124 T CA -0.450 61.700 62.100 0.084 0.000 0.988 1124 T CB 2.260 71.172 68.868 0.074 0.000 1.043 1124 T HN 0.230 nan 8.240 nan 0.000 0.461 1125 L N 4.015 125.287 121.223 0.081 0.000 2.313 1125 L HA 0.807 5.057 4.340 -0.151 0.000 0.283 1125 L C -0.186 176.724 176.870 0.066 0.000 1.013 1125 L CA -0.096 54.791 54.840 0.077 0.000 0.816 1125 L CB 0.917 43.025 42.059 0.082 0.000 1.236 1125 L HN 0.957 nan 8.230 nan 0.000 0.419 1126 S N 2.881 118.616 115.700 0.059 0.000 2.840 1126 S HA 0.702 5.081 4.470 -0.151 0.000 0.307 1126 S C -0.672 173.955 174.600 0.045 0.000 1.180 1126 S CA -0.605 57.625 58.200 0.050 0.000 0.846 1126 S CB 2.101 65.327 63.200 0.044 0.000 1.233 1126 S HN 0.549 nan 8.310 nan 0.000 0.548 1127 T N 2.049 116.626 114.554 0.039 0.000 2.847 1127 T HA 0.488 4.747 4.350 -0.151 0.000 0.291 1127 T C -0.668 174.048 174.700 0.028 0.000 0.998 1127 T CA -0.446 61.674 62.100 0.034 0.000 0.967 1127 T CB 0.787 69.674 68.868 0.033 0.000 0.954 1127 T HN 0.650 nan 8.240 nan 0.000 0.441 1128 N N 2.202 120.917 118.700 0.026 0.000 2.513 1128 N HA 0.094 4.744 4.740 -0.151 0.000 0.268 1128 N C 0.170 175.691 175.510 0.018 0.000 1.180 1128 N CA -0.316 52.748 53.050 0.022 0.000 0.948 1128 N CB 0.729 39.230 38.487 0.022 0.000 1.083 1128 N HN 0.496 nan 8.380 nan 0.000 0.455 1129 E N 2.237 122.446 120.200 0.015 0.000 2.637 1129 E HA -0.174 4.085 4.350 -0.151 0.000 0.231 1129 E C -0.488 176.119 176.600 0.012 0.000 1.226 1129 E CA 1.047 57.455 56.400 0.013 0.000 0.950 1129 E CB -0.591 29.115 29.700 0.010 0.000 1.049 1129 E HN 0.622 nan 8.360 nan 0.000 0.494 1130 Q N 1.704 121.511 119.800 0.012 0.000 1.361 1130 Q HA -0.015 4.235 4.340 -0.151 0.000 0.123 1130 Q C 0.940 176.947 176.000 0.011 0.000 0.732 1130 Q CA 0.214 56.023 55.803 0.011 0.000 0.603 1130 Q CB -1.260 27.484 28.738 0.011 0.000 1.061 1130 Q HN 0.739 nan 8.270 nan 0.000 0.347 1131 G N 1.322 110.130 108.800 0.014 0.000 2.189 1131 G HA2 -0.294 3.575 3.960 -0.151 0.000 0.267 1131 G HA3 -0.294 3.575 3.960 -0.151 0.000 0.267 1131 G C -0.193 174.716 174.900 0.015 0.000 0.975 1131 G CA 0.448 45.557 45.100 0.014 0.000 0.644 1131 G HN 0.395 nan 8.290 nan 0.000 0.537 1132 N N 2.288 120.998 118.700 0.016 0.000 2.430 1132 N HA 0.397 5.047 4.740 -0.151 0.000 0.265 1132 N C -2.321 173.204 175.510 0.024 0.000 1.100 1132 N CA -1.123 51.937 53.050 0.017 0.000 0.961 1132 N CB 1.529 40.027 38.487 0.018 0.000 1.075 1132 N HN 0.259 nan 8.380 nan 0.000 0.478 1133 P HA 0.161 nan 4.420 nan 0.000 0.275 1133 P C -0.660 176.667 177.300 0.044 0.000 1.227 1133 P CA 0.085 63.206 63.100 0.034 0.000 0.781 1133 P CB 1.366 33.084 31.700 0.030 0.000 0.906 1134 E N 0.642 120.874 120.200 0.053 0.000 2.343 1134 E HA 0.481 4.740 4.350 -0.151 0.000 0.270 1134 E C -1.270 175.377 176.600 0.079 0.000 0.895 1134 E CA -1.236 55.203 56.400 0.066 0.000 0.767 1134 E CB 2.920 32.651 29.700 0.052 0.000 1.248 1134 E HN 0.142 nan 8.360 nan 0.000 0.440 1135 V N 2.029 122.004 119.914 0.103 0.000 2.448 1135 V HA 0.431 4.461 4.120 -0.151 0.000 0.295 1135 V C -1.072 175.066 176.094 0.072 0.000 1.025 1135 V CA -0.257 62.109 62.300 0.109 0.000 0.859 1135 V CB 0.776 32.706 31.823 0.178 0.000 0.988 1135 V HN 0.834 nan 8.190 nan 0.000 0.431 1136 c N 4.438 123.070 118.600 0.054 0.000 2.562 1136 c HA 0.836 5.316 4.570 -0.151 0.000 0.332 1136 c C 1.235 175.336 174.090 0.019 0.000 1.201 1136 c CA 0.268 56.612 56.329 0.025 0.000 1.803 1136 c CB 1.624 44.150 42.510 0.026 0.000 2.328 1136 c HN 1.053 nan 8.230 nan 0.000 0.500 1137 S N 0.156 115.849 115.700 -0.012 0.000 3.730 1137 S HA 0.432 4.812 4.470 -0.151 0.000 0.218 1137 S C 0.126 174.708 174.600 -0.031 0.000 1.053 1137 S CA 0.208 58.395 58.200 -0.021 0.000 0.878 1137 S CB 0.221 63.382 63.200 -0.064 0.000 1.064 1137 S HN 1.002 nan 8.310 nan 0.000 0.583 1138 S N -0.799 114.867 115.700 -0.057 0.000 2.582 1138 S HA 0.514 4.893 4.470 -0.151 0.000 0.287 1138 S C 0.461 175.023 174.600 -0.063 0.000 1.146 1138 S CA 0.440 58.605 58.200 -0.057 0.000 0.941 1138 S CB 0.776 63.920 63.200 -0.093 0.000 1.115 1138 S HN 1.971 nan 8.310 nan 0.000 0.458 1139 G N 3.477 112.252 108.800 -0.042 0.000 2.609 1139 G HA2 -0.201 3.669 3.960 -0.151 0.000 0.235 1139 G HA3 -0.201 3.669 3.960 -0.151 0.000 0.235 1139 G C -0.108 174.766 174.900 -0.043 0.000 1.177 1139 G CA 0.796 45.871 45.100 -0.042 0.000 0.707 1139 G HN 0.748 nan 8.290 nan 0.000 0.513 1140 E N -0.209 119.957 120.200 -0.057 0.000 2.266 1140 E HA 0.590 4.849 4.350 -0.151 0.000 0.268 1140 E C -0.917 175.655 176.600 -0.046 0.000 0.879 1140 E CA -0.374 55.992 56.400 -0.057 0.000 0.762 1140 E CB 2.010 31.657 29.700 -0.088 0.000 1.199 1140 E HN 0.273 nan 8.360 nan 0.000 0.422 1141 c N 2.884 121.469 118.600 -0.026 0.000 2.456 1141 c HA 0.626 5.106 4.570 -0.151 0.000 0.325 1141 c C -0.302 173.789 174.090 0.002 0.000 1.217 1141 c CA -0.588 55.739 56.329 -0.003 0.000 1.687 1141 c CB 0.377 42.894 42.510 0.012 0.000 2.270 1141 c HN 0.511 nan 8.230 nan 0.000 0.499 1142 L N 2.751 123.992 121.223 0.031 0.000 2.349 1142 L HA 0.378 4.627 4.340 -0.151 0.000 0.278 1142 L C 0.246 177.186 176.870 0.116 0.000 0.996 1142 L CA -0.068 54.812 54.840 0.066 0.000 0.825 1142 L CB 1.685 43.787 42.059 0.071 0.000 1.243 1142 L HN 0.651 nan 8.230 nan 0.000 0.412 1143 T N 2.935 117.542 114.554 0.089 0.000 2.928 1143 T HA 0.278 4.537 4.350 -0.151 0.000 0.305 1143 T C 0.141 174.900 174.700 0.099 0.000 1.035 1143 T CA -0.228 61.918 62.100 0.077 0.000 1.145 1143 T CB 0.865 69.765 68.868 0.054 0.000 0.963 1143 T HN 0.424 nan 8.240 nan 0.000 0.545 1144 V N 0.952 120.906 119.914 0.067 0.000 2.864 1144 V HA 0.762 4.792 4.120 -0.151 0.000 0.314 1144 V C -0.465 175.624 176.094 -0.007 0.000 1.073 1144 V CA -1.354 60.956 62.300 0.017 0.000 0.956 1144 V CB 2.203 34.027 31.823 0.002 0.000 1.023 1144 V HN 0.705 nan 8.190 nan 0.000 0.435 1145 N N 2.764 121.449 118.700 -0.025 0.000 2.518 1145 N HA 0.558 5.208 4.740 -0.151 0.000 0.254 1145 N C -2.095 173.406 175.510 -0.016 0.000 0.979 1145 N CA -2.240 50.797 53.050 -0.021 0.000 0.930 1145 N CB 2.037 40.530 38.487 0.010 0.000 1.152 1145 N HN 0.397 nan 8.380 nan 0.000 0.505 1146 P HA 0.125 nan 4.420 nan 0.000 0.225 1146 P C -0.172 176.996 177.300 -0.220 0.000 1.148 1146 P CA 0.722 63.786 63.100 -0.059 0.000 0.779 1146 P CB -0.049 31.620 31.700 -0.052 0.000 0.780 1147 G N -1.121 107.317 108.800 -0.604 0.000 2.362 1147 G HA2 0.061 3.931 3.960 -0.151 0.000 0.656 1147 G HA3 0.061 3.931 3.960 -0.151 0.000 0.656 1147 G C -3.051 171.429 174.900 -0.700 0.000 1.376 1147 G CA -0.822 43.463 45.100 -1.358 0.000 0.971 1147 G HN -0.151 nan 8.290 nan 0.000 0.636 1148 P HA 0.000 nan 4.420 nan 0.000 0.216 1148 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 1148 P CB 0.000 31.584 31.700 -0.193 0.000 0.726