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 2rfe_1_A DATA FIRST_RESID 677 DATA SEQUENCE MALLRILKET EFKKIKVLGS GAFGTVYKGL WIPEGEKVKI PVAIKELREA DATA SEQUENCE TSPKANKEIL DEAYVMASVD NPHVCRLLGI CLTSTVQLIT QLMPFGCLLD DATA SEQUENCE YVREHKDNIG SQYLLNWCVQ IAEGMNYLED RRLVHRDLAA RNVLVKTPQH DATA SEQUENCE VKITDFGLAK LLGAEEXXXX XXXXKVPIKW MALESILHRI YTHQSDVWSY DATA SEQUENCE GVTVWELMTF GSKPYDGIPA SEISSILEKG ERLPQPPICT IDVYMIMVKC DATA SEQUENCE WMIDADSRPK FRELIIEFSK MARDPQRYLV IQGXXXXXXX XPTDSNFYRA DATA SEQUENCE LM 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 677 M HA 0.000 nan 4.480 nan 0.000 0.227 677 M C 0.000 176.316 176.300 0.027 0.000 1.140 677 M CA 0.000 55.310 55.300 0.017 0.000 0.988 677 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 678 A N 1.637 124.480 122.820 0.039 0.000 3.005 678 A HA 1.165 5.494 4.320 0.014 0.000 0.282 678 A C 0.675 178.294 177.584 0.058 0.000 1.218 678 A CA 0.187 52.253 52.037 0.049 0.000 0.703 678 A CB -0.286 18.745 19.000 0.051 0.000 1.387 678 A HN 2.866 nan 8.150 nan 0.000 0.592 679 L N -0.989 120.280 121.223 0.076 0.000 2.416 679 L HA 0.656 5.004 4.340 0.014 0.000 0.212 679 L C 0.736 177.621 176.870 0.026 0.000 1.200 679 L CA 0.224 55.123 54.840 0.097 0.000 0.841 679 L CB -0.936 41.225 42.059 0.170 0.000 1.299 679 L HN 1.073 nan 8.230 nan 0.000 0.538 680 L N 0.658 121.837 121.223 -0.073 0.000 2.360 680 L HA 0.593 4.941 4.340 0.014 0.000 0.276 680 L C 0.761 177.530 176.870 -0.168 0.000 1.121 680 L CA 0.338 55.017 54.840 -0.268 0.000 0.845 680 L CB 0.497 42.082 42.059 -0.790 0.000 1.143 680 L HN 0.983 nan 8.230 nan 0.000 0.452 681 R N 6.303 126.750 120.500 -0.088 0.000 2.207 681 R HA 0.577 4.925 4.340 0.014 0.000 0.334 681 R C -0.720 175.562 176.300 -0.029 0.000 1.013 681 R CA -0.571 55.539 56.100 0.017 0.000 0.858 681 R CB 0.076 30.482 30.300 0.176 0.000 1.094 681 R HN 0.620 nan 8.270 nan 0.000 0.457 682 I N 4.476 125.048 120.570 0.003 0.000 2.371 682 I HA 0.328 4.506 4.170 0.014 0.000 0.290 682 I C 0.343 176.505 176.117 0.074 0.000 1.028 682 I CA -0.951 60.350 61.300 0.002 0.000 1.345 682 I CB 0.560 38.574 38.000 0.023 0.000 1.407 682 I HN 0.571 nan 8.210 nan 0.000 0.501 683 L N 5.017 126.279 121.223 0.065 0.000 2.387 683 L HA 0.626 4.974 4.340 0.014 0.000 0.266 683 L C 0.729 177.717 176.870 0.196 0.000 1.059 683 L CA -0.898 54.051 54.840 0.182 0.000 0.801 683 L CB 0.474 42.650 42.059 0.196 0.000 1.223 683 L HN 0.675 nan 8.230 nan 0.000 0.456 684 K N -0.115 120.422 120.400 0.228 0.000 2.110 684 K HA 0.230 4.558 4.320 0.014 0.000 0.263 684 K C 0.268 176.977 176.600 0.182 0.000 0.975 684 K CA -0.561 55.821 56.287 0.158 0.000 0.895 684 K CB 0.893 33.454 32.500 0.100 0.000 1.060 684 K HN 0.771 nan 8.250 nan 0.000 0.448 685 E N 0.865 121.121 120.200 0.093 0.000 2.413 685 E HA -0.063 4.295 4.350 0.014 0.000 0.204 685 E C -0.119 176.313 176.600 -0.280 0.000 1.275 685 E CA 1.164 57.536 56.400 -0.047 0.000 1.090 685 E CB -0.655 29.034 29.700 -0.018 0.000 1.145 685 E HN 0.677 nan 8.360 nan 0.000 0.472 686 T N -4.004 110.415 114.554 -0.224 0.000 3.941 686 T HA 0.159 4.517 4.350 0.014 0.000 0.320 686 T C 0.377 175.016 174.700 -0.102 0.000 0.912 686 T CA -0.628 61.340 62.100 -0.219 0.000 0.989 686 T CB 0.005 68.810 68.868 -0.105 0.000 1.177 686 T HN 0.101 nan 8.240 nan 0.000 0.507 687 E N 0.902 121.097 120.200 -0.009 0.000 2.526 687 E HA 0.338 4.696 4.350 0.014 0.000 0.208 687 E C -0.393 176.484 176.600 0.462 0.000 0.997 687 E CA -0.191 56.371 56.400 0.270 0.000 0.961 687 E CB 0.687 30.663 29.700 0.460 0.000 1.030 687 E HN 0.728 nan 8.360 nan 0.000 0.483 688 F N -1.098 118.937 119.950 0.142 0.000 2.613 688 F HA 0.791 5.325 4.527 0.011 0.000 0.314 688 F C -0.589 175.228 175.800 0.028 0.000 1.075 688 F CA -1.486 56.576 58.000 0.103 0.000 0.945 688 F CB 0.890 39.879 39.000 -0.018 0.000 1.310 688 F HN -0.369 nan 8.300 nan 0.000 0.467 689 K N 1.448 121.926 120.400 0.131 0.000 2.507 689 K HA 0.553 4.881 4.320 0.014 0.000 0.252 689 K C -1.157 175.471 176.600 0.046 0.000 0.943 689 K CA -1.135 55.154 56.287 0.004 0.000 0.808 689 K CB 1.265 33.765 32.500 -0.000 0.000 1.142 689 K HN 0.790 nan 8.250 nan 0.000 0.426 690 K N 2.636 123.014 120.400 -0.037 0.000 2.349 690 K HA 0.319 4.647 4.320 0.014 0.000 0.289 690 K C 0.395 176.980 176.600 -0.025 0.000 1.064 690 K CA -0.133 56.103 56.287 -0.086 0.000 0.947 690 K CB 0.505 32.771 32.500 -0.391 0.000 1.007 690 K HN 0.627 nan 8.250 nan 0.000 0.478 691 I N 1.906 122.504 120.570 0.046 0.000 2.628 691 I HA -0.055 4.123 4.170 0.014 0.000 0.255 691 I C 0.671 176.829 176.117 0.068 0.000 1.119 691 I CA 0.669 61.995 61.300 0.043 0.000 1.448 691 I CB 0.353 38.376 38.000 0.038 0.000 1.133 691 I HN 0.512 nan 8.210 nan 0.000 0.438 692 K N 1.097 121.575 120.400 0.131 0.000 2.589 692 K HA 0.247 4.575 4.320 0.014 0.000 0.265 692 K C -1.134 175.579 176.600 0.189 0.000 0.935 692 K CA -0.538 55.831 56.287 0.136 0.000 0.850 692 K CB 2.069 34.594 32.500 0.042 0.000 1.372 692 K HN -0.108 nan 8.250 nan 0.000 0.420 693 V N 2.824 122.827 119.914 0.148 0.000 2.637 693 V HA 0.200 4.328 4.120 0.014 0.000 0.296 693 V C 1.003 177.061 176.094 -0.061 0.000 1.046 693 V CA -0.172 62.090 62.300 -0.063 0.000 1.066 693 V CB 0.557 32.296 31.823 -0.141 0.000 0.968 693 V HN 0.803 nan 8.190 nan 0.000 0.483 694 L N 3.208 124.382 121.223 -0.080 0.000 2.537 694 L HA 0.634 4.982 4.340 0.014 0.000 0.224 694 L C 1.093 177.977 176.870 0.024 0.000 1.065 694 L CA 0.781 55.618 54.840 -0.004 0.000 0.860 694 L CB 0.307 42.418 42.059 0.087 0.000 1.086 694 L HN 1.047 nan 8.230 nan 0.000 0.482 695 G N 0.161 108.931 108.800 -0.049 0.000 2.308 695 G HA2 0.194 4.162 3.960 0.014 0.000 0.288 695 G HA3 0.194 4.162 3.960 0.014 0.000 0.288 695 G C -1.009 173.847 174.900 -0.074 0.000 1.722 695 G CA -0.289 44.791 45.100 -0.033 0.000 0.924 695 G HN -0.025 nan 8.290 nan 0.000 0.732 696 S N 0.702 116.360 115.700 -0.070 0.000 2.578 696 S HA 0.910 5.388 4.470 0.014 0.000 0.283 696 S C 0.830 175.415 174.600 -0.025 0.000 1.195 696 S CA 0.346 58.508 58.200 -0.064 0.000 1.050 696 S CB 2.147 65.309 63.200 -0.064 0.000 1.012 696 S HN 1.821 nan 8.310 nan 0.000 0.511 697 G N 0.371 109.166 108.800 -0.008 0.000 3.341 697 G HA2 0.641 4.609 3.960 0.014 0.000 0.177 697 G HA3 0.641 4.609 3.960 0.014 0.000 0.177 697 G C 0.532 175.420 174.900 -0.020 0.000 1.236 697 G CA -0.229 44.873 45.100 0.005 0.000 0.888 697 G HN 1.121 nan 8.290 nan 0.000 0.644 698 A N -1.533 121.261 122.820 -0.043 0.000 2.192 698 A HA 0.503 4.831 4.320 0.014 0.000 0.208 698 A C 1.579 179.021 177.584 -0.235 0.000 1.220 698 A CA 0.115 52.055 52.037 -0.161 0.000 0.900 698 A CB 0.030 18.880 19.000 -0.251 0.000 0.937 698 A HN 0.336 nan 8.150 nan 0.000 0.487 699 F N 0.175 120.110 119.950 -0.025 0.000 2.789 699 F HA 0.397 4.933 4.527 0.014 0.000 0.300 699 F C 1.397 177.183 175.800 -0.022 0.000 1.132 699 F CA 1.063 59.047 58.000 -0.027 0.000 1.404 699 F CB 0.569 39.548 39.000 -0.035 0.000 1.114 699 F HN 0.409 nan 8.300 nan 0.000 0.584 700 G N -0.345 108.522 108.800 0.112 0.000 2.361 700 G HA2 0.233 4.201 3.960 0.014 0.000 0.331 700 G HA3 0.233 4.201 3.960 0.014 0.000 0.331 700 G C -0.975 173.943 174.900 0.029 0.000 1.324 700 G CA -0.604 44.538 45.100 0.069 0.000 0.984 700 G HN 0.107 nan 8.290 nan 0.000 0.586 701 T N -2.251 112.301 114.554 -0.004 0.000 2.927 701 T HA 0.806 5.164 4.350 0.014 0.000 0.281 701 T C 0.065 174.661 174.700 -0.172 0.000 0.998 701 T CA 0.122 62.150 62.100 -0.120 0.000 1.019 701 T CB 1.500 70.240 68.868 -0.213 0.000 1.061 701 T HN 1.789 nan 8.240 nan 0.000 0.518 702 V N 1.631 121.370 119.914 -0.292 0.000 2.735 702 V HA 0.669 4.797 4.120 0.014 0.000 0.310 702 V C -1.442 174.460 176.094 -0.321 0.000 1.061 702 V CA -1.216 60.977 62.300 -0.179 0.000 0.913 702 V CB 0.915 32.720 31.823 -0.030 0.000 1.005 702 V HN 0.957 nan 8.190 nan 0.000 0.428 703 Y N 0.778 121.101 120.300 0.039 0.000 2.562 703 Y HA 0.641 5.198 4.550 0.012 0.000 0.343 703 Y C 0.119 176.040 175.900 0.035 0.000 1.025 703 Y CA -1.315 56.808 58.100 0.038 0.000 1.082 703 Y CB 1.701 40.186 38.460 0.041 0.000 1.264 703 Y HN 0.661 nan 8.280 nan 0.000 0.478 704 K N 1.015 121.533 120.400 0.196 0.000 2.234 704 K HA 0.699 5.027 4.320 0.014 0.000 0.282 704 K C -0.306 176.363 176.600 0.115 0.000 1.039 704 K CA -0.140 56.212 56.287 0.108 0.000 0.928 704 K CB 0.461 32.983 32.500 0.035 0.000 1.039 704 K HN 0.958 nan 8.250 nan 0.000 0.470 705 G N 2.979 111.837 108.800 0.098 0.000 2.788 705 G HA2 0.531 4.500 3.960 0.014 0.000 0.293 705 G HA3 0.531 4.500 3.960 0.014 0.000 0.293 705 G C -1.687 173.277 174.900 0.108 0.000 1.392 705 G CA -0.879 44.282 45.100 0.101 0.000 0.810 705 G HN 0.529 nan 8.290 nan 0.000 0.508 706 L N -0.699 120.606 121.223 0.137 0.000 2.323 706 L HA 0.630 4.979 4.340 0.014 0.000 0.265 706 L C -1.317 175.730 176.870 0.295 0.000 1.012 706 L CA -0.921 54.023 54.840 0.173 0.000 0.820 706 L CB 2.771 44.904 42.059 0.123 0.000 1.334 706 L HN 0.556 nan 8.230 nan 0.000 0.427 707 W N 2.979 124.322 121.300 0.072 0.000 2.411 707 W HA 0.618 5.286 4.660 0.013 0.000 0.317 707 W C -0.479 176.076 176.519 0.061 0.000 1.030 707 W CA -1.221 56.178 57.345 0.089 0.000 1.239 707 W CB 1.371 30.867 29.460 0.060 0.000 1.304 707 W HN 0.270 nan 8.180 nan 0.000 0.437 708 I N 7.301 128.035 120.570 0.274 0.000 2.318 708 I HA 0.368 4.546 4.170 0.014 0.000 0.285 708 I C -2.068 173.993 176.117 -0.094 0.000 1.127 708 I CA -2.241 59.077 61.300 0.031 0.000 1.243 708 I CB -0.640 37.395 38.000 0.059 0.000 1.498 708 I HN 0.201 nan 8.210 nan 0.000 0.535 709 P HA 0.378 nan 4.420 nan 0.000 0.259 709 P C 0.404 177.596 177.300 -0.180 0.000 1.211 709 P CA 0.890 63.718 63.100 -0.453 0.000 0.810 709 P CB -0.447 30.798 31.700 -0.758 0.000 0.815 710 E N 2.889 123.053 120.200 -0.060 0.000 3.056 710 E HA 0.237 4.595 4.350 0.014 0.000 0.264 710 E C 1.404 177.972 176.600 -0.055 0.000 0.899 710 E CA 0.786 57.168 56.400 -0.029 0.000 0.966 710 E CB -1.053 28.653 29.700 0.011 0.000 0.913 710 E HN 0.830 nan 8.360 nan 0.000 0.522 711 G N 0.687 109.458 108.800 -0.049 0.000 2.780 711 G HA2 0.214 4.182 3.960 0.014 0.000 0.237 711 G HA3 0.214 4.182 3.960 0.014 0.000 0.237 711 G C 0.870 175.734 174.900 -0.060 0.000 1.965 711 G CA 0.523 45.593 45.100 -0.050 0.000 1.577 711 G HN 1.888 nan 8.290 nan 0.000 0.543 712 E N 1.199 121.348 120.200 -0.085 0.000 2.398 712 E HA 0.628 4.986 4.350 0.014 0.000 0.263 712 E C 0.686 177.239 176.600 -0.079 0.000 1.046 712 E CA 1.052 57.401 56.400 -0.084 0.000 0.908 712 E CB 0.072 29.707 29.700 -0.108 0.000 0.963 712 E HN 1.946 nan 8.360 nan 0.000 0.431 713 K N 1.418 121.784 120.400 -0.058 0.000 3.226 713 K HA 0.518 4.846 4.320 0.014 0.000 0.268 713 K C -0.080 176.491 176.600 -0.047 0.000 1.217 713 K CA 0.356 56.616 56.287 -0.046 0.000 1.242 713 K CB -0.287 32.194 32.500 -0.032 0.000 1.389 713 K HN 0.748 nan 8.250 nan 0.000 0.406 714 V N 0.403 120.276 119.914 -0.070 0.000 2.715 714 V HA 0.644 4.772 4.120 0.014 0.000 0.310 714 V C -1.196 174.860 176.094 -0.062 0.000 1.054 714 V CA -0.922 61.339 62.300 -0.065 0.000 0.928 714 V CB 1.897 33.668 31.823 -0.086 0.000 1.007 714 V HN 0.552 nan 8.190 nan 0.000 0.437 715 K N 7.311 127.699 120.400 -0.020 0.000 2.640 715 K HA 0.493 4.821 4.320 0.014 0.000 0.245 715 K C -1.062 175.572 176.600 0.057 0.000 0.962 715 K CA -0.539 55.761 56.287 0.023 0.000 0.896 715 K CB 1.573 34.094 32.500 0.034 0.000 1.147 715 K HN 0.663 nan 8.250 nan 0.000 0.445 716 I N 0.140 120.774 120.570 0.107 0.000 2.392 716 I HA 0.505 4.683 4.170 0.014 0.000 0.295 716 I C -2.743 173.480 176.117 0.177 0.000 0.985 716 I CA -3.236 58.146 61.300 0.137 0.000 1.221 716 I CB 0.700 38.800 38.000 0.167 0.000 1.366 716 I HN 0.236 nan 8.210 nan 0.000 0.467 717 P HA 0.254 nan 4.420 nan 0.000 0.276 717 P C 0.132 177.494 177.300 0.102 0.000 1.253 717 P CA 0.049 63.210 63.100 0.101 0.000 0.766 717 P CB 1.198 32.940 31.700 0.068 0.000 0.845 718 V N 1.166 121.132 119.914 0.087 0.000 4.665 718 V HA 0.998 5.127 4.120 0.014 0.000 0.293 718 V C -0.719 175.397 176.094 0.037 0.000 1.444 718 V CA -1.282 61.043 62.300 0.041 0.000 0.868 718 V CB 0.839 32.645 31.823 -0.027 0.000 1.311 718 V HN 0.423 nan 8.190 nan 0.000 0.455 719 A N 0.242 123.063 122.820 0.002 0.000 2.456 719 A HA 0.818 5.146 4.320 0.014 0.000 0.288 719 A C -1.184 176.395 177.584 -0.007 0.000 1.042 719 A CA -0.356 51.701 52.037 0.034 0.000 0.738 719 A CB 0.948 19.973 19.000 0.040 0.000 1.266 719 A HN 0.780 nan 8.150 nan 0.000 0.407 720 I N 1.912 122.519 120.570 0.061 0.000 2.339 720 I HA 0.383 4.561 4.170 0.014 0.000 0.290 720 I C 0.122 176.323 176.117 0.140 0.000 0.994 720 I CA -0.420 60.898 61.300 0.030 0.000 1.191 720 I CB 1.849 39.879 38.000 0.051 0.000 1.343 720 I HN 0.633 nan 8.210 nan 0.000 0.458 721 K N 6.117 126.539 120.400 0.037 0.000 2.293 721 K HA 0.279 4.607 4.320 0.014 0.000 0.267 721 K C -0.497 176.144 176.600 0.068 0.000 1.010 721 K CA -0.471 55.853 56.287 0.061 0.000 0.875 721 K CB 1.059 33.557 32.500 -0.003 0.000 1.106 721 K HN 0.527 nan 8.250 nan 0.000 0.450 722 E N 6.560 126.852 120.200 0.154 0.000 2.028 722 E HA 0.139 4.497 4.350 0.014 0.000 0.266 722 E C -0.273 176.386 176.600 0.098 0.000 0.962 722 E CA -0.464 56.015 56.400 0.132 0.000 0.784 722 E CB 0.465 30.295 29.700 0.216 0.000 1.114 722 E HN 0.565 nan 8.360 nan 0.000 0.414 723 L N 2.158 123.420 121.223 0.064 0.000 2.472 723 L HA 0.145 4.493 4.340 0.014 0.000 0.273 723 L C 1.090 178.000 176.870 0.068 0.000 1.254 723 L CA 0.319 55.203 54.840 0.073 0.000 0.823 723 L CB -0.240 41.854 42.059 0.058 0.000 1.096 723 L HN 0.511 nan 8.230 nan 0.000 0.521 724 R N 1.323 121.863 120.500 0.067 0.000 2.720 724 R HA 0.286 4.634 4.340 0.014 0.000 0.272 724 R C -0.027 176.295 176.300 0.036 0.000 0.991 724 R CA -0.723 55.403 56.100 0.044 0.000 1.010 724 R CB 0.542 30.857 30.300 0.024 0.000 1.141 724 R HN 0.759 nan 8.270 nan 0.000 0.494 725 E N 1.305 121.520 120.200 0.025 0.000 2.765 725 E HA 0.163 4.521 4.350 0.014 0.000 0.256 725 E C -0.246 176.364 176.600 0.017 0.000 0.935 725 E CA 0.529 56.941 56.400 0.020 0.000 0.954 725 E CB 0.422 30.130 29.700 0.014 0.000 0.908 725 E HN 0.769 nan 8.360 nan 0.000 0.500 726 A N 4.043 126.876 122.820 0.020 0.000 2.304 726 A HA 0.493 4.821 4.320 0.014 0.000 0.301 726 A C 1.178 178.769 177.584 0.011 0.000 1.132 726 A CA 0.300 52.349 52.037 0.020 0.000 0.819 726 A CB 0.904 19.921 19.000 0.028 0.000 1.094 726 A HN 0.944 nan 8.150 nan 0.000 0.492 727 T N 0.580 115.138 114.554 0.007 0.000 2.708 727 T HA 0.057 4.415 4.350 0.014 0.000 0.266 727 T C 2.172 176.876 174.700 0.007 0.000 1.037 727 T CA 3.034 65.136 62.100 0.003 0.000 1.146 727 T CB -0.727 68.141 68.868 -0.001 0.000 0.865 727 T HN 1.124 nan 8.240 nan 0.000 0.435 728 S N 0.922 116.628 115.700 0.009 0.000 2.406 728 S HA 0.472 4.950 4.470 0.014 0.000 0.228 728 S C 0.519 175.124 174.600 0.009 0.000 1.020 728 S CA 1.522 59.727 58.200 0.009 0.000 0.965 728 S CB -1.452 61.754 63.200 0.010 0.000 0.798 728 S HN 1.496 nan 8.310 nan 0.000 0.488 729 P HA -0.030 nan 4.420 nan 0.000 0.017 729 P C -0.567 176.739 177.300 0.009 0.000 0.829 729 P CA 1.128 64.235 63.100 0.010 0.000 1.035 729 P CB -1.794 29.912 31.700 0.010 0.000 1.905 730 K N 1.667 122.073 120.400 0.009 0.000 2.276 730 K HA 0.654 4.982 4.320 0.014 0.000 0.285 730 K C 1.248 177.854 176.600 0.010 0.000 1.062 730 K CA 0.403 56.694 56.287 0.007 0.000 0.918 730 K CB 1.655 34.157 32.500 0.004 0.000 1.055 730 K HN 0.816 nan 8.250 nan 0.000 0.477 731 A N 2.618 125.444 122.820 0.011 0.000 2.567 731 A HA -0.044 4.284 4.320 0.014 0.000 0.236 731 A C 1.482 179.076 177.584 0.017 0.000 1.088 731 A CA 0.800 52.845 52.037 0.013 0.000 0.776 731 A CB -0.498 18.510 19.000 0.013 0.000 1.033 731 A HN 0.963 nan 8.150 nan 0.000 0.513 732 N N 0.010 118.722 118.700 0.019 0.000 2.588 732 N HA 0.016 4.764 4.740 0.014 0.000 0.190 732 N C 1.543 177.073 175.510 0.034 0.000 1.094 732 N CA 2.436 55.501 53.050 0.024 0.000 0.921 732 N CB -0.733 37.769 38.487 0.025 0.000 0.959 732 N HN 1.124 nan 8.380 nan 0.000 0.448 733 K N 0.204 120.622 120.400 0.031 0.000 2.276 733 K HA 0.172 4.500 4.320 0.014 0.000 0.198 733 K C 1.792 178.416 176.600 0.040 0.000 1.052 733 K CA 1.041 57.350 56.287 0.037 0.000 0.984 733 K CB -0.329 32.185 32.500 0.024 0.000 0.836 733 K HN 0.699 nan 8.250 nan 0.000 0.490 734 E N 0.002 120.219 120.200 0.028 0.000 2.051 734 E HA -0.066 4.293 4.350 0.014 0.000 0.189 734 E C 1.879 178.497 176.600 0.030 0.000 0.979 734 E CA 0.705 57.120 56.400 0.025 0.000 0.803 734 E CB 0.053 29.761 29.700 0.013 0.000 0.761 734 E HN 0.293 nan 8.360 nan 0.000 0.451 735 I N 1.570 122.153 120.570 0.022 0.000 2.151 735 I HA -0.276 3.902 4.170 0.014 0.000 0.243 735 I C 2.590 178.725 176.117 0.030 0.000 1.080 735 I CA 0.949 62.255 61.300 0.011 0.000 1.339 735 I CB -1.154 36.849 38.000 0.005 0.000 1.039 735 I HN 0.298 nan 8.210 nan 0.000 0.409 736 L N 0.909 122.168 121.223 0.059 0.000 2.187 736 L HA -0.227 4.121 4.340 0.014 0.000 0.213 736 L C 1.920 178.936 176.870 0.243 0.000 1.100 736 L CA 1.864 56.775 54.840 0.118 0.000 0.765 736 L CB -0.702 41.442 42.059 0.142 0.000 0.904 736 L HN 0.212 nan 8.230 nan 0.000 0.437 737 D N -0.733 119.770 120.400 0.172 0.000 2.110 737 D HA -0.128 4.520 4.640 0.014 0.000 0.202 737 D C 2.029 178.433 176.300 0.175 0.000 0.975 737 D CA 1.218 55.333 54.000 0.190 0.000 0.839 737 D CB -0.122 40.721 40.800 0.071 0.000 0.996 737 D HN 0.438 nan 8.370 nan 0.000 0.464 738 E N 1.076 121.323 120.200 0.079 0.000 2.130 738 E HA -0.182 4.177 4.350 0.014 0.000 0.196 738 E C 2.029 178.649 176.600 0.034 0.000 0.998 738 E CA 1.092 57.510 56.400 0.030 0.000 0.806 738 E CB -0.124 29.553 29.700 -0.039 0.000 0.738 738 E HN 0.188 nan 8.360 nan 0.000 0.459 739 A N 0.643 123.476 122.820 0.022 0.000 1.972 739 A HA -0.192 4.136 4.320 0.014 0.000 0.219 739 A C 1.793 179.343 177.584 -0.056 0.000 1.169 739 A CA 1.182 53.189 52.037 -0.051 0.000 0.635 739 A CB -0.664 18.268 19.000 -0.113 0.000 0.810 739 A HN 0.263 nan 8.150 nan 0.000 0.446 740 Y N -0.121 120.185 120.300 0.010 0.000 2.200 740 Y HA -0.172 4.386 4.550 0.014 0.000 0.290 740 Y C 2.606 178.535 175.900 0.048 0.000 1.137 740 Y CA 1.639 59.754 58.100 0.025 0.000 1.163 740 Y CB -0.356 38.118 38.460 0.023 0.000 0.988 740 Y HN 0.121 nan 8.280 nan 0.000 0.518 741 V N -0.052 119.994 119.914 0.220 0.000 2.261 741 V HA -0.381 3.747 4.120 0.014 0.000 0.246 741 V C 2.167 178.393 176.094 0.221 0.000 1.047 741 V CA 2.203 64.625 62.300 0.203 0.000 1.015 741 V CB -0.835 31.117 31.823 0.215 0.000 0.642 741 V HN 0.413 nan 8.190 nan 0.000 0.446 742 M N 0.462 120.185 119.600 0.205 0.000 2.267 742 M HA -0.151 4.337 4.480 0.014 0.000 0.263 742 M C 2.185 178.551 176.300 0.110 0.000 1.063 742 M CA 2.075 57.505 55.300 0.216 0.000 1.090 742 M CB -0.572 32.069 32.600 0.069 0.000 1.392 742 M HN 0.407 nan 8.290 nan 0.000 0.422 743 A N -0.219 122.632 122.820 0.052 0.000 2.123 743 A HA -0.024 4.304 4.320 0.014 0.000 0.214 743 A C 2.182 179.796 177.584 0.051 0.000 1.152 743 A CA 1.283 53.325 52.037 0.008 0.000 0.728 743 A CB -0.500 18.456 19.000 -0.073 0.000 0.814 743 A HN 0.542 nan 8.150 nan 0.000 0.464 744 S N -0.009 115.748 115.700 0.095 0.000 2.558 744 S HA 0.119 4.597 4.470 0.014 0.000 0.217 744 S C 0.603 175.267 174.600 0.107 0.000 0.975 744 S CA 0.327 58.589 58.200 0.102 0.000 0.912 744 S CB -1.097 62.175 63.200 0.120 0.000 0.776 744 S HN 0.754 nan 8.310 nan 0.000 0.526 745 V N 1.238 121.207 119.914 0.091 0.000 2.403 745 V HA 0.424 4.552 4.120 0.014 0.000 0.265 745 V C -0.473 175.607 176.094 -0.024 0.000 1.034 745 V CA -0.436 61.928 62.300 0.105 0.000 1.036 745 V CB -0.158 31.674 31.823 0.015 0.000 1.032 745 V HN 0.229 nan 8.190 nan 0.000 0.478 746 D N 4.902 125.263 120.400 -0.065 0.000 2.477 746 D HA 0.366 5.014 4.640 0.014 0.000 0.239 746 D C -0.559 175.417 176.300 -0.539 0.000 1.102 746 D CA -0.073 53.806 54.000 -0.202 0.000 0.901 746 D CB 0.330 41.100 40.800 -0.050 0.000 1.026 746 D HN 0.765 nan 8.370 nan 0.000 0.515 747 N N 3.347 121.713 118.700 -0.556 0.000 2.431 747 N HA 0.176 4.924 4.740 0.014 0.000 0.275 747 N C -2.317 172.982 175.510 -0.351 0.000 1.091 747 N CA -1.442 51.257 53.050 -0.586 0.000 0.922 747 N CB 2.441 40.335 38.487 -0.988 0.000 1.666 747 N HN 0.028 nan 8.380 nan 0.000 0.484 748 P HA -0.066 nan 4.420 nan 0.000 0.226 748 P C -0.108 176.889 177.300 -0.505 0.000 1.146 748 P CA 1.209 64.049 63.100 -0.433 0.000 0.773 748 P CB 0.107 31.432 31.700 -0.625 0.000 0.772 749 H N -1.142 117.891 119.070 -0.061 0.000 2.492 749 H HA 0.421 4.986 4.556 0.015 0.000 0.264 749 H C -0.387 174.917 175.328 -0.039 0.000 1.150 749 H CA -0.254 55.788 56.048 -0.011 0.000 0.962 749 H CB 0.889 30.630 29.762 -0.034 0.000 1.766 749 H HN -0.088 nan 8.280 nan 0.000 0.589 750 V N 1.224 121.137 119.914 -0.002 0.000 2.663 750 V HA 0.028 4.156 4.120 0.014 0.000 0.286 750 V C 0.363 176.442 176.094 -0.026 0.000 1.085 750 V CA -0.885 61.410 62.300 -0.009 0.000 0.916 750 V CB 1.426 33.212 31.823 -0.061 0.000 1.039 750 V HN 0.402 nan 8.190 nan 0.000 0.453 751 C N 4.616 123.920 119.300 0.006 0.000 2.563 751 C HA 0.247 4.715 4.460 0.014 0.000 0.411 751 C C 0.964 175.955 174.990 0.001 0.000 1.386 751 C CA 0.195 59.209 59.018 -0.006 0.000 1.703 751 C CB -0.606 27.133 27.740 -0.002 0.000 2.596 751 C HN 0.941 nan 8.230 nan 0.000 0.605 752 R N 2.561 123.051 120.500 -0.017 0.000 2.604 752 R HA 0.647 4.995 4.340 0.014 0.000 0.287 752 R C -0.823 175.461 176.300 -0.026 0.000 0.970 752 R CA -0.866 55.228 56.100 -0.010 0.000 0.946 752 R CB 0.687 30.973 30.300 -0.023 0.000 1.127 752 R HN 0.638 nan 8.270 nan 0.000 0.473 753 L N 5.326 126.533 121.223 -0.026 0.000 2.315 753 L HA 0.176 4.524 4.340 0.014 0.000 0.283 753 L C 0.212 177.020 176.870 -0.103 0.000 1.089 753 L CA 0.311 55.105 54.840 -0.078 0.000 0.833 753 L CB 0.837 42.847 42.059 -0.081 0.000 1.170 753 L HN 0.849 nan 8.230 nan 0.000 0.442 754 L N 4.382 125.514 121.223 -0.152 0.000 2.084 754 L HA 0.353 4.701 4.340 0.014 0.000 0.202 754 L C 1.056 177.777 176.870 -0.248 0.000 1.074 754 L CA 0.660 55.399 54.840 -0.169 0.000 0.757 754 L CB -0.476 41.448 42.059 -0.225 0.000 0.918 754 L HN 0.785 nan 8.230 nan 0.000 0.444 755 G N -0.544 108.032 108.800 -0.373 0.000 2.746 755 G HA2 0.526 4.494 3.960 0.014 0.000 0.297 755 G HA3 0.526 4.494 3.960 0.014 0.000 0.297 755 G C -1.777 172.902 174.900 -0.367 0.000 1.426 755 G CA -0.342 44.531 45.100 -0.379 0.000 0.989 755 G HN -0.060 nan 8.290 nan 0.000 0.520 756 I N -0.034 120.371 120.570 -0.276 0.000 2.947 756 I HA 0.821 5.000 4.170 0.014 0.000 0.314 756 I C -0.764 175.233 176.117 -0.199 0.000 1.028 756 I CA -1.035 60.124 61.300 -0.236 0.000 1.077 756 I CB 2.129 40.021 38.000 -0.180 0.000 1.274 756 I HN 0.638 nan 8.210 nan 0.000 0.485 757 C N 7.238 126.446 119.300 -0.153 0.000 2.833 757 C HA 0.442 4.910 4.460 0.014 0.000 0.383 757 C C -1.196 173.793 174.990 -0.002 0.000 1.058 757 C CA -0.755 58.231 59.018 -0.053 0.000 1.259 757 C CB -0.126 27.590 27.740 -0.040 0.000 1.726 757 C HN 0.645 nan 8.230 nan 0.000 0.484 758 L N 6.672 127.907 121.223 0.019 0.000 2.289 758 L HA 0.784 5.132 4.340 0.014 0.000 0.285 758 L C 0.904 177.799 176.870 0.042 0.000 1.049 758 L CA 0.174 55.029 54.840 0.025 0.000 0.804 758 L CB 1.703 43.773 42.059 0.018 0.000 1.195 758 L HN 0.926 nan 8.230 nan 0.000 0.428 759 T N -2.478 112.100 114.554 0.040 0.000 2.618 759 T HA 0.064 4.423 4.350 0.014 0.000 0.255 759 T C 0.776 175.494 174.700 0.030 0.000 0.988 759 T CA -0.023 62.100 62.100 0.038 0.000 1.221 759 T CB 1.002 69.898 68.868 0.048 0.000 1.674 759 T HN 0.205 nan 8.240 nan 0.000 0.448 760 S N 1.210 116.927 115.700 0.028 0.000 2.603 760 S HA 0.275 4.754 4.470 0.014 0.000 0.229 760 S C 0.593 175.209 174.600 0.027 0.000 0.972 760 S CA 0.896 59.111 58.200 0.023 0.000 0.935 760 S CB -1.046 62.166 63.200 0.020 0.000 0.769 760 S HN 1.081 nan 8.310 nan 0.000 0.536 761 T N -2.871 111.702 114.554 0.032 0.000 2.843 761 T HA 0.603 4.961 4.350 0.014 0.000 0.302 761 T C -1.003 173.716 174.700 0.031 0.000 1.232 761 T CA -0.735 61.386 62.100 0.034 0.000 1.009 761 T CB 1.431 70.325 68.868 0.045 0.000 1.254 761 T HN -0.135 nan 8.240 nan 0.000 0.504 762 V N 1.017 120.945 119.914 0.023 0.000 2.547 762 V HA 0.652 4.780 4.120 0.014 0.000 0.299 762 V C -1.191 174.899 176.094 -0.007 0.000 1.040 762 V CA -0.387 61.914 62.300 0.002 0.000 0.913 762 V CB 1.511 33.329 31.823 -0.009 0.000 0.992 762 V HN 1.010 nan 8.190 nan 0.000 0.449 763 Q N 6.169 125.939 119.800 -0.049 0.000 2.323 763 Q HA 0.598 4.946 4.340 0.014 0.000 0.271 763 Q C -1.536 174.346 176.000 -0.196 0.000 1.048 763 Q CA -0.599 55.146 55.803 -0.096 0.000 0.792 763 Q CB 2.722 31.398 28.738 -0.102 0.000 1.280 763 Q HN 0.667 nan 8.270 nan 0.000 0.441 764 L N 2.821 123.935 121.223 -0.181 0.000 2.325 764 L HA 0.606 4.954 4.340 0.014 0.000 0.278 764 L C -0.576 176.127 176.870 -0.279 0.000 1.023 764 L CA -1.113 53.595 54.840 -0.220 0.000 0.811 764 L CB 1.168 43.134 42.059 -0.155 0.000 1.249 764 L HN 0.452 nan 8.230 nan 0.000 0.431 765 I N 2.114 122.468 120.570 -0.359 0.000 2.406 765 I HA 0.537 4.715 4.170 0.014 0.000 0.290 765 I C 0.135 176.065 176.117 -0.311 0.000 0.999 765 I CA -0.197 60.858 61.300 -0.408 0.000 1.124 765 I CB 1.687 39.278 38.000 -0.681 0.000 1.289 765 I HN 0.678 nan 8.210 nan 0.000 0.441 766 T N 1.807 116.235 114.554 -0.210 0.000 2.864 766 T HA 0.380 4.738 4.350 0.014 0.000 0.299 766 T C -0.552 174.101 174.700 -0.077 0.000 1.166 766 T CA -0.893 61.126 62.100 -0.135 0.000 1.007 766 T CB 2.031 70.845 68.868 -0.090 0.000 1.219 766 T HN 0.562 nan 8.240 nan 0.000 0.506 767 Q N 1.219 120.996 119.800 -0.039 0.000 2.274 767 Q HA 0.251 4.599 4.340 0.014 0.000 0.280 767 Q C -0.421 175.586 176.000 0.011 0.000 1.047 767 Q CA -0.680 55.125 55.803 0.003 0.000 0.907 767 Q CB 0.347 29.092 28.738 0.011 0.000 1.171 767 Q HN 0.657 nan 8.270 nan 0.000 0.381 768 L N 4.541 125.787 121.223 0.038 0.000 2.456 768 L HA 0.122 4.471 4.340 0.014 0.000 0.272 768 L C -0.699 176.219 176.870 0.081 0.000 1.189 768 L CA 0.701 55.582 54.840 0.069 0.000 0.846 768 L CB 0.758 42.869 42.059 0.086 0.000 1.111 768 L HN 0.746 nan 8.230 nan 0.000 0.475 769 M N 7.784 127.448 119.600 0.107 0.000 2.044 769 M HA 0.303 4.791 4.480 0.014 0.000 0.333 769 M C -1.453 174.994 176.300 0.245 0.000 1.004 769 M CA -2.546 52.817 55.300 0.106 0.000 0.954 769 M CB 0.772 33.381 32.600 0.014 0.000 1.468 769 M HN 0.423 nan 8.290 nan 0.000 0.414 770 P HA -0.219 nan 4.420 nan 0.000 0.218 770 P C 1.030 178.517 177.300 0.312 0.000 1.165 770 P CA 2.106 65.371 63.100 0.276 0.000 0.922 770 P CB -0.079 31.707 31.700 0.144 0.000 0.794 771 F N -0.539 119.560 119.950 0.249 0.000 2.811 771 F HA 0.301 4.834 4.527 0.010 0.000 0.301 771 F C 1.931 177.845 175.800 0.190 0.000 1.151 771 F CA 0.652 58.800 58.000 0.247 0.000 1.412 771 F CB -0.692 38.310 39.000 0.004 0.000 1.113 771 F HN 0.157 nan 8.300 nan 0.000 0.579 772 G N -0.057 108.735 108.800 -0.012 0.000 2.642 772 G HA2 -0.292 3.676 3.960 0.014 0.000 0.231 772 G HA3 -0.292 3.676 3.960 0.014 0.000 0.231 772 G C -0.145 174.562 174.900 -0.322 0.000 1.338 772 G CA -1.005 43.662 45.100 -0.722 0.000 0.883 772 G HN 0.633 nan 8.290 nan 0.000 0.570 773 C N -0.783 118.331 119.300 -0.310 0.000 2.604 773 C HA 0.667 5.135 4.460 0.014 0.000 0.396 773 C C 2.128 177.040 174.990 -0.130 0.000 1.282 773 C CA 0.022 58.920 59.018 -0.200 0.000 2.292 773 C CB 0.648 28.285 27.740 -0.172 0.000 2.633 773 C HN 1.493 nan 8.230 nan 0.000 0.620 774 L N 2.021 123.120 121.223 -0.206 0.000 2.362 774 L HA 0.026 4.374 4.340 0.014 0.000 0.219 774 L C 1.790 178.590 176.870 -0.117 0.000 1.134 774 L CA 1.414 56.086 54.840 -0.281 0.000 0.807 774 L CB -1.109 40.668 42.059 -0.470 0.000 0.927 774 L HN 0.932 nan 8.230 nan 0.000 0.447 775 L N -0.578 120.605 121.223 -0.065 0.000 1.982 775 L HA -0.108 4.240 4.340 0.014 0.000 0.206 775 L C 2.089 178.990 176.870 0.052 0.000 1.078 775 L CA 1.879 56.718 54.840 -0.002 0.000 0.749 775 L CB -1.109 40.947 42.059 -0.004 0.000 0.894 775 L HN 0.229 nan 8.230 nan 0.000 0.436 776 D N -1.136 119.292 120.400 0.047 0.000 2.170 776 D HA -0.313 4.335 4.640 0.014 0.000 0.193 776 D C 2.052 178.418 176.300 0.110 0.000 1.004 776 D CA 2.088 56.129 54.000 0.069 0.000 0.860 776 D CB -0.494 40.346 40.800 0.067 0.000 0.931 776 D HN 0.511 nan 8.370 nan 0.000 0.448 777 Y N 1.682 122.007 120.300 0.042 0.000 2.081 777 Y HA -0.287 4.271 4.550 0.013 0.000 0.280 777 Y C 2.425 178.461 175.900 0.227 0.000 1.163 777 Y CA 2.248 60.434 58.100 0.142 0.000 1.135 777 Y CB -0.376 38.105 38.460 0.036 0.000 0.970 777 Y HN -0.037 nan 8.280 nan 0.000 0.498 778 V N -0.832 119.240 119.914 0.264 0.000 2.626 778 V HA -0.186 3.943 4.120 0.014 0.000 0.252 778 V C 2.146 178.371 176.094 0.218 0.000 1.067 778 V CA 1.825 64.298 62.300 0.288 0.000 1.081 778 V CB -0.652 31.317 31.823 0.244 0.000 0.686 778 V HN 0.344 nan 8.190 nan 0.000 0.468 779 R N 0.572 121.144 120.500 0.121 0.000 2.066 779 R HA -0.070 4.278 4.340 0.014 0.000 0.232 779 R C 2.348 178.638 176.300 -0.017 0.000 1.131 779 R CA 1.591 57.735 56.100 0.074 0.000 0.955 779 R CB -0.464 29.867 30.300 0.052 0.000 0.851 779 R HN 0.651 nan 8.270 nan 0.000 0.432 780 E N 0.275 120.412 120.200 -0.105 0.000 2.516 780 E HA -0.131 4.227 4.350 0.014 0.000 0.199 780 E C 0.116 176.360 176.600 -0.593 0.000 1.069 780 E CA 0.596 56.808 56.400 -0.314 0.000 0.876 780 E CB 0.237 29.718 29.700 -0.365 0.000 0.843 780 E HN 0.435 nan 8.360 nan 0.000 0.530 781 H N -2.444 116.562 119.070 -0.106 0.000 2.985 781 H HA 0.116 4.680 4.556 0.014 0.000 0.246 781 H C 1.357 176.654 175.328 -0.052 0.000 1.181 781 H CA 0.579 56.570 56.048 -0.095 0.000 0.972 781 H CB 0.633 30.304 29.762 -0.151 0.000 2.016 781 H HN 0.053 nan 8.280 nan 0.000 0.672 782 K N 1.303 121.694 120.400 -0.014 0.000 2.521 782 K HA -0.165 4.163 4.320 0.014 0.000 0.198 782 K C 0.558 176.846 176.600 -0.520 0.000 1.046 782 K CA 2.057 58.177 56.287 -0.278 0.000 0.931 782 K CB -0.784 31.552 32.500 -0.273 0.000 0.764 782 K HN 0.509 nan 8.250 nan 0.000 0.487 783 D N -3.215 117.048 120.400 -0.228 0.000 2.594 783 D HA 0.155 4.804 4.640 0.014 0.000 0.256 783 D C 0.530 176.780 176.300 -0.084 0.000 1.393 783 D CA -0.398 53.480 54.000 -0.203 0.000 0.797 783 D CB 0.362 41.064 40.800 -0.163 0.000 1.110 783 D HN 0.473 nan 8.370 nan 0.000 0.495 784 N N 0.086 118.779 118.700 -0.012 0.000 2.193 784 N HA 0.238 4.986 4.740 0.014 0.000 0.210 784 N C -0.358 175.156 175.510 0.006 0.000 1.215 784 N CA -0.061 53.000 53.050 0.018 0.000 0.901 784 N CB 1.334 39.882 38.487 0.101 0.000 1.060 784 N HN 0.020 nan 8.380 nan 0.000 0.508 785 I N 1.544 122.169 120.570 0.091 0.000 2.325 785 I HA 0.268 4.447 4.170 0.014 0.000 0.291 785 I C 0.801 176.937 176.117 0.032 0.000 1.019 785 I CA -0.602 60.775 61.300 0.129 0.000 1.302 785 I CB 1.316 39.568 38.000 0.419 0.000 1.401 785 I HN -0.052 nan 8.210 nan 0.000 0.485 786 G N 2.843 111.520 108.800 -0.204 0.000 2.477 786 G HA2 0.271 4.239 3.960 0.014 0.000 0.304 786 G HA3 0.271 4.239 3.960 0.014 0.000 0.304 786 G C 0.953 175.773 174.900 -0.134 0.000 1.175 786 G CA -0.220 44.768 45.100 -0.186 0.000 0.907 786 G HN 0.701 nan 8.290 nan 0.000 0.509 787 S N -0.545 115.112 115.700 -0.072 0.000 2.407 787 S HA -0.267 4.211 4.470 0.014 0.000 0.235 787 S C 1.893 176.445 174.600 -0.080 0.000 1.036 787 S CA 1.744 59.919 58.200 -0.043 0.000 1.013 787 S CB -0.316 62.883 63.200 -0.002 0.000 0.820 787 S HN 0.642 nan 8.310 nan 0.000 0.476 788 Q N 0.446 120.183 119.800 -0.105 0.000 2.123 788 Q HA -0.065 4.283 4.340 0.014 0.000 0.199 788 Q C 1.772 177.728 176.000 -0.074 0.000 0.966 788 Q CA 1.227 56.988 55.803 -0.070 0.000 0.845 788 Q CB -0.312 28.407 28.738 -0.032 0.000 0.907 788 Q HN 0.848 nan 8.270 nan 0.000 0.439 789 Y N 0.346 120.373 120.300 -0.455 0.000 2.293 789 Y HA -0.188 4.370 4.550 0.014 0.000 0.291 789 Y C 2.348 177.480 175.900 -1.280 0.000 1.137 789 Y CA 0.231 57.781 58.100 -0.916 0.000 1.202 789 Y CB 0.205 38.096 38.460 -0.948 0.000 0.990 789 Y HN 0.098 nan 8.280 nan 0.000 0.537 790 L N -0.396 120.522 121.223 -0.510 0.000 1.993 790 L HA -0.239 4.109 4.340 0.014 0.000 0.206 790 L C 2.303 179.041 176.870 -0.220 0.000 1.074 790 L CA 0.993 55.683 54.840 -0.251 0.000 0.746 790 L CB -0.844 41.148 42.059 -0.112 0.000 0.896 790 L HN 0.220 nan 8.230 nan 0.000 0.435 791 L N 0.017 121.119 121.223 -0.201 0.000 2.089 791 L HA -0.322 4.026 4.340 0.014 0.000 0.213 791 L C 2.436 179.187 176.870 -0.199 0.000 1.079 791 L CA 1.691 56.417 54.840 -0.190 0.000 0.758 791 L CB -0.770 41.236 42.059 -0.089 0.000 0.891 791 L HN 0.491 nan 8.230 nan 0.000 0.433 792 N N -0.522 118.043 118.700 -0.226 0.000 2.039 792 N HA -0.220 4.528 4.740 0.014 0.000 0.193 792 N C 1.859 177.293 175.510 -0.128 0.000 1.044 792 N CA 1.362 54.287 53.050 -0.208 0.000 0.847 792 N CB -0.091 38.210 38.487 -0.309 0.000 1.030 792 N HN 0.287 nan 8.380 nan 0.000 0.422 793 W N 1.477 122.683 121.300 -0.157 0.000 2.325 793 W HA -0.168 4.499 4.660 0.011 0.000 0.299 793 W C 2.576 178.978 176.519 -0.194 0.000 1.215 793 W CA 0.146 57.388 57.345 -0.172 0.000 1.244 793 W CB -1.580 27.794 29.460 -0.144 0.000 1.140 793 W HN 0.269 nan 8.180 nan 0.000 0.523 794 C N -0.477 118.786 119.300 -0.063 0.000 2.436 794 C HA -0.177 4.291 4.460 0.014 0.000 0.277 794 C C 2.865 177.822 174.990 -0.054 0.000 1.241 794 C CA 1.200 60.056 59.018 -0.270 0.000 1.721 794 C CB -1.298 25.841 27.740 -1.001 0.000 2.043 794 C HN 0.110 nan 8.230 nan 0.000 0.472 795 V N 0.415 120.291 119.914 -0.064 0.000 2.255 795 V HA -0.315 3.813 4.120 0.014 0.000 0.247 795 V C 2.442 178.493 176.094 -0.071 0.000 1.051 795 V CA 2.131 64.447 62.300 0.026 0.000 1.018 795 V CB -0.963 30.864 31.823 0.006 0.000 0.641 795 V HN 0.614 nan 8.190 nan 0.000 0.445 796 Q N -0.565 119.122 119.800 -0.188 0.000 2.061 796 Q HA -0.187 4.161 4.340 0.014 0.000 0.204 796 Q C 2.253 178.044 176.000 -0.347 0.000 0.984 796 Q CA 1.996 57.486 55.803 -0.520 0.000 0.846 796 Q CB -0.277 28.076 28.738 -0.642 0.000 0.902 796 Q HN 0.611 nan 8.270 nan 0.000 0.421 797 I N 0.385 120.896 120.570 -0.098 0.000 2.286 797 I HA -0.272 3.906 4.170 0.014 0.000 0.248 797 I C 2.408 178.508 176.117 -0.029 0.000 1.115 797 I CA 0.828 62.135 61.300 0.013 0.000 1.392 797 I CB -0.535 37.559 38.000 0.157 0.000 1.065 797 I HN 0.180 nan 8.210 nan 0.000 0.418 798 A N 0.801 123.616 122.820 -0.009 0.000 1.858 798 A HA -0.278 4.050 4.320 0.014 0.000 0.216 798 A C 2.210 179.646 177.584 -0.248 0.000 1.190 798 A CA 2.063 53.951 52.037 -0.249 0.000 0.617 798 A CB -0.674 18.287 19.000 -0.065 0.000 0.827 798 A HN 0.377 nan 8.150 nan 0.000 0.443 799 E N -0.104 120.020 120.200 -0.125 0.000 2.086 799 E HA -0.179 4.180 4.350 0.014 0.000 0.205 799 E C 1.986 178.555 176.600 -0.052 0.000 1.027 799 E CA 2.087 58.446 56.400 -0.068 0.000 0.830 799 E CB -0.959 28.707 29.700 -0.056 0.000 0.751 799 E HN 0.446 nan 8.360 nan 0.000 0.456 800 G N -0.198 108.568 108.800 -0.057 0.000 2.418 800 G HA2 -0.251 3.717 3.960 0.014 0.000 0.217 800 G HA3 -0.251 3.717 3.960 0.014 0.000 0.217 800 G C 1.473 176.323 174.900 -0.084 0.000 1.158 800 G CA 1.315 46.409 45.100 -0.009 0.000 0.771 800 G HN 0.188 nan 8.290 nan 0.000 0.545 801 M N 0.784 120.190 119.600 -0.324 0.000 2.175 801 M HA -0.025 4.463 4.480 0.014 0.000 0.264 801 M C 2.148 178.138 176.300 -0.516 0.000 1.063 801 M CA 0.725 55.671 55.300 -0.591 0.000 1.119 801 M CB -1.445 30.279 32.600 -1.461 0.000 1.377 801 M HN 0.408 nan 8.290 nan 0.000 0.415 802 N N -0.270 118.176 118.700 -0.423 0.000 2.205 802 N HA -0.229 4.519 4.740 0.014 0.000 0.186 802 N C 1.877 177.351 175.510 -0.061 0.000 1.015 802 N CA 1.080 54.062 53.050 -0.112 0.000 0.862 802 N CB 0.001 38.472 38.487 -0.026 0.000 0.986 802 N HN 0.335 nan 8.380 nan 0.000 0.429 803 Y N 1.569 121.781 120.300 -0.147 0.000 2.133 803 Y HA -0.038 4.522 4.550 0.016 0.000 0.287 803 Y C 2.182 177.995 175.900 -0.146 0.000 1.134 803 Y CA 1.215 59.244 58.100 -0.119 0.000 1.133 803 Y CB -0.484 37.914 38.460 -0.104 0.000 0.987 803 Y HN -0.008 nan 8.280 nan 0.000 0.502 804 L N 0.451 121.608 121.223 -0.110 0.000 2.261 804 L HA -0.225 4.123 4.340 0.014 0.000 0.216 804 L C 2.466 179.194 176.870 -0.238 0.000 1.114 804 L CA 1.855 56.564 54.840 -0.219 0.000 0.777 804 L CB -0.465 41.523 42.059 -0.119 0.000 0.910 804 L HN 0.407 nan 8.230 nan 0.000 0.440 805 E N -0.085 119.954 120.200 -0.269 0.000 2.122 805 E HA -0.187 4.171 4.350 0.014 0.000 0.190 805 E C 1.508 177.874 176.600 -0.389 0.000 0.977 805 E CA 0.651 56.732 56.400 -0.531 0.000 0.820 805 E CB 0.232 29.693 29.700 -0.398 0.000 0.770 805 E HN 0.370 nan 8.360 nan 0.000 0.462 806 D N 0.481 120.702 120.400 -0.299 0.000 2.218 806 D HA -0.118 4.531 4.640 0.014 0.000 0.204 806 D C 1.021 177.165 176.300 -0.261 0.000 0.976 806 D CA 0.879 54.730 54.000 -0.249 0.000 0.853 806 D CB 0.015 40.662 40.800 -0.255 0.000 0.939 806 D HN 0.122 nan 8.370 nan 0.000 0.481 807 R N 0.348 120.641 120.500 -0.346 0.000 2.480 807 R HA 0.248 4.596 4.340 0.014 0.000 0.277 807 R C -0.119 176.117 176.300 -0.105 0.000 1.008 807 R CA -0.272 55.670 56.100 -0.262 0.000 1.090 807 R CB 0.330 30.390 30.300 -0.400 0.000 1.234 807 R HN 0.042 nan 8.270 nan 0.000 0.549 808 R N 0.776 121.244 120.500 -0.053 0.000 3.225 808 R HA -0.183 4.165 4.340 0.014 0.000 0.245 808 R C -0.925 175.503 176.300 0.212 0.000 0.928 808 R CA 0.565 56.744 56.100 0.132 0.000 0.632 808 R CB -1.804 28.555 30.300 0.098 0.000 1.038 808 R HN 0.220 nan 8.270 nan 0.000 0.461 809 L N 0.045 121.424 121.223 0.260 0.000 2.381 809 L HA 0.521 4.869 4.340 0.014 0.000 0.274 809 L C -0.073 177.083 176.870 0.476 0.000 0.988 809 L CA -1.109 53.911 54.840 0.300 0.000 0.824 809 L CB 2.290 44.406 42.059 0.095 0.000 1.263 809 L HN -0.162 nan 8.230 nan 0.000 0.410 810 V N 2.653 122.800 119.914 0.389 0.000 2.394 810 V HA 0.177 4.305 4.120 0.014 0.000 0.282 810 V C 0.810 177.139 176.094 0.391 0.000 1.031 810 V CA -0.426 62.086 62.300 0.353 0.000 0.881 810 V CB 1.274 33.179 31.823 0.138 0.000 0.982 810 V HN 0.762 nan 8.190 nan 0.000 0.451 811 H N 5.126 124.413 119.070 0.362 0.000 2.276 811 H HA 0.005 4.568 4.556 0.013 0.000 0.301 811 H C 1.563 176.988 175.328 0.161 0.000 1.073 811 H CA 2.238 58.488 56.048 0.336 0.000 1.311 811 H CB 0.344 30.288 29.762 0.303 0.000 1.379 811 H HN 0.715 nan 8.280 nan 0.000 0.494 812 R N -0.999 119.757 120.500 0.427 0.000 3.489 812 R HA -0.175 4.173 4.340 0.014 0.000 0.489 812 R C -0.349 176.116 176.300 0.275 0.000 0.770 812 R CA 1.227 57.475 56.100 0.246 0.000 1.404 812 R CB -1.635 28.581 30.300 -0.140 0.000 2.091 812 R HN 0.398 nan 8.270 nan 0.000 0.456 813 D N 0.115 120.738 120.400 0.372 0.000 2.822 813 D HA 0.149 4.797 4.640 0.014 0.000 0.327 813 D C -0.679 175.552 176.300 -0.116 0.000 1.577 813 D CA -0.384 53.712 54.000 0.159 0.000 0.785 813 D CB 0.396 41.294 40.800 0.163 0.000 1.199 813 D HN 0.024 nan 8.370 nan 0.000 0.443 814 L N 1.677 122.786 121.223 -0.190 0.000 2.483 814 L HA 0.593 4.941 4.340 0.014 0.000 0.276 814 L C -0.302 176.518 176.870 -0.082 0.000 1.213 814 L CA 0.498 55.201 54.840 -0.227 0.000 0.843 814 L CB 0.459 42.526 42.059 0.014 0.000 1.107 814 L HN 0.243 nan 8.230 nan 0.000 0.487 815 A N 3.167 125.909 122.820 -0.129 0.000 2.602 815 A HA 0.569 4.897 4.320 0.014 0.000 0.301 815 A C 0.375 177.870 177.584 -0.149 0.000 0.972 815 A CA -0.171 51.733 52.037 -0.222 0.000 0.704 815 A CB -0.571 17.958 19.000 -0.784 0.000 1.264 815 A HN 1.418 nan 8.150 nan 0.000 0.410 816 A N 1.258 124.053 122.820 -0.042 0.000 1.986 816 A HA -0.186 4.142 4.320 0.014 0.000 0.220 816 A C 1.877 179.393 177.584 -0.114 0.000 1.171 816 A CA 2.246 54.251 52.037 -0.053 0.000 0.640 816 A CB -0.590 18.426 19.000 0.027 0.000 0.811 816 A HN 1.419 nan 8.150 nan 0.000 0.451 817 R N -1.228 119.176 120.500 -0.160 0.000 2.316 817 R HA 0.042 4.390 4.340 0.014 0.000 0.202 817 R C -0.042 176.166 176.300 -0.153 0.000 1.029 817 R CA 1.381 57.388 56.100 -0.154 0.000 1.018 817 R CB -0.358 29.832 30.300 -0.183 0.000 0.888 817 R HN 0.322 nan 8.270 nan 0.000 0.471 818 N N 0.272 118.876 118.700 -0.160 0.000 2.328 818 N HA 0.174 4.922 4.740 0.014 0.000 0.247 818 N C -1.611 173.837 175.510 -0.103 0.000 1.165 818 N CA -0.094 52.884 53.050 -0.121 0.000 0.873 818 N CB 1.783 40.197 38.487 -0.121 0.000 1.125 818 N HN -0.064 nan 8.380 nan 0.000 0.513 819 V N 1.719 121.557 119.914 -0.128 0.000 2.380 819 V HA 0.389 4.517 4.120 0.014 0.000 0.286 819 V C -0.144 175.841 176.094 -0.181 0.000 1.015 819 V CA -0.744 61.475 62.300 -0.136 0.000 0.834 819 V CB 1.512 33.240 31.823 -0.157 0.000 1.009 819 V HN 0.095 nan 8.190 nan 0.000 0.428 820 L N 4.537 125.666 121.223 -0.156 0.000 2.399 820 L HA 0.602 4.950 4.340 0.014 0.000 0.266 820 L C -0.249 176.497 176.870 -0.207 0.000 1.114 820 L CA -0.830 53.903 54.840 -0.178 0.000 0.804 820 L CB 1.641 43.618 42.059 -0.136 0.000 1.146 820 L HN 0.303 nan 8.230 nan 0.000 0.451 821 V N 2.157 121.945 119.914 -0.210 0.000 2.350 821 V HA 0.164 4.292 4.120 0.014 0.000 0.276 821 V C 0.794 176.832 176.094 -0.095 0.000 1.028 821 V CA -0.457 61.687 62.300 -0.261 0.000 0.860 821 V CB 1.207 32.764 31.823 -0.443 0.000 0.990 821 V HN 0.759 nan 8.190 nan 0.000 0.453 822 K N 2.764 123.052 120.400 -0.187 0.000 2.166 822 K HA 0.089 4.418 4.320 0.014 0.000 0.201 822 K C 0.678 177.243 176.600 -0.059 0.000 1.052 822 K CA 1.349 57.560 56.287 -0.127 0.000 0.969 822 K CB 0.493 32.734 32.500 -0.431 0.000 0.761 822 K HN 0.862 nan 8.250 nan 0.000 0.459 823 T N -3.546 110.849 114.554 -0.266 0.000 2.885 823 T HA 0.264 4.622 4.350 0.014 0.000 0.322 823 T C -2.725 171.685 174.700 -0.482 0.000 1.387 823 T CA -1.459 60.378 62.100 -0.438 0.000 1.041 823 T CB 1.707 70.471 68.868 -0.173 0.000 1.287 823 T HN -0.248 nan 8.240 nan 0.000 0.491 824 P HA -0.035 nan 4.420 nan 0.000 0.227 824 P C 0.617 177.737 177.300 -0.300 0.000 1.145 824 P CA 1.091 63.957 63.100 -0.391 0.000 0.769 824 P CB 0.035 31.567 31.700 -0.279 0.000 0.769 825 Q N -3.163 116.484 119.800 -0.255 0.000 2.171 825 Q HA 0.168 4.516 4.340 0.014 0.000 0.218 825 Q C -0.014 176.002 176.000 0.026 0.000 0.822 825 Q CA 0.008 55.678 55.803 -0.221 0.000 0.987 825 Q CB 0.206 28.800 28.738 -0.238 0.000 1.144 825 Q HN 0.368 nan 8.270 nan 0.000 0.494 826 H N -0.199 118.841 119.070 -0.051 0.000 3.181 826 H HA 0.510 5.074 4.556 0.012 0.000 0.331 826 H C -1.333 173.998 175.328 0.005 0.000 0.988 826 H CA -1.074 54.992 56.048 0.029 0.000 1.449 826 H CB 1.059 30.813 29.762 -0.014 0.000 1.749 826 H HN 0.023 nan 8.280 nan 0.000 0.501 827 V N 2.389 122.499 119.914 0.326 0.000 2.960 827 V HA 0.700 4.828 4.120 0.014 0.000 0.315 827 V C -0.992 175.226 176.094 0.206 0.000 1.087 827 V CA -0.946 61.389 62.300 0.059 0.000 0.982 827 V CB 1.982 33.707 31.823 -0.162 0.000 1.039 827 V HN 0.819 nan 8.190 nan 0.000 0.437 828 K N 2.369 122.795 120.400 0.043 0.000 2.523 828 K HA 0.666 4.994 4.320 0.014 0.000 0.257 828 K C -1.246 175.365 176.600 0.018 0.000 0.932 828 K CA -0.897 55.441 56.287 0.085 0.000 0.812 828 K CB 2.452 34.993 32.500 0.069 0.000 1.326 828 K HN 0.664 nan 8.250 nan 0.000 0.433 829 I N 1.958 122.557 120.570 0.048 0.000 2.648 829 I HA 0.045 4.223 4.170 0.014 0.000 0.284 829 I C 0.532 176.706 176.117 0.095 0.000 1.153 829 I CA 0.282 61.615 61.300 0.055 0.000 1.426 829 I CB 1.133 39.187 38.000 0.089 0.000 1.381 829 I HN 0.728 nan 8.210 nan 0.000 0.571 830 T N 2.376 116.991 114.554 0.102 0.000 2.858 830 T HA 0.248 4.606 4.350 0.014 0.000 0.285 830 T C 0.081 174.889 174.700 0.180 0.000 1.052 830 T CA -0.217 61.943 62.100 0.101 0.000 1.009 830 T CB 1.143 70.016 68.868 0.009 0.000 1.241 830 T HN 0.775 nan 8.240 nan 0.000 0.542 831 D N -0.591 119.847 120.400 0.064 0.000 2.978 831 D HA -0.168 4.480 4.640 0.014 0.000 0.205 831 D C -0.172 176.057 176.300 -0.119 0.000 1.093 831 D CA 0.861 54.845 54.000 -0.026 0.000 1.006 831 D CB -1.521 39.269 40.800 -0.016 0.000 1.116 831 D HN 0.472 nan 8.370 nan 0.000 0.419 832 F N 0.882 120.700 119.950 -0.219 0.000 2.623 832 F HA 0.291 4.825 4.527 0.013 0.000 0.383 832 F C 1.720 177.324 175.800 -0.326 0.000 1.077 832 F CA 1.785 59.474 58.000 -0.518 0.000 1.268 832 F CB 0.409 39.218 39.000 -0.319 0.000 1.053 832 F HN 0.191 nan 8.300 nan 0.000 0.571 833 G N 4.420 112.396 108.800 -1.373 0.000 2.267 833 G HA2 -0.382 3.587 3.960 0.014 0.000 0.257 833 G HA3 -0.382 3.587 3.960 0.014 0.000 0.257 833 G C 0.766 175.320 174.900 -0.577 0.000 0.998 833 G CA 0.478 44.946 45.100 -1.053 0.000 0.620 833 G HN 0.863 nan 8.290 nan 0.000 0.529 834 L N 1.312 122.224 121.223 -0.517 0.000 2.027 834 L HA 0.531 4.879 4.340 0.014 0.000 0.206 834 L C 3.034 179.509 176.870 -0.658 0.000 1.074 834 L CA 2.950 57.480 54.840 -0.516 0.000 0.745 834 L CB -1.142 40.592 42.059 -0.541 0.000 0.898 834 L HN 0.717 nan 8.230 nan 0.000 0.433 835 A N 0.082 122.490 122.820 -0.687 0.000 1.837 835 A HA -0.270 4.058 4.320 0.014 0.000 0.216 835 A C 2.534 179.996 177.584 -0.204 0.000 1.210 835 A CA 3.163 54.911 52.037 -0.482 0.000 0.632 835 A CB -1.434 17.433 19.000 -0.222 0.000 0.843 835 A HN 0.421 nan 8.150 nan 0.000 0.448 836 K N -0.370 119.885 120.400 -0.241 0.000 2.362 836 K HA 0.006 4.334 4.320 0.014 0.000 0.202 836 K C 1.831 178.347 176.600 -0.141 0.000 1.045 836 K CA 1.687 57.864 56.287 -0.182 0.000 0.936 836 K CB -1.261 31.100 32.500 -0.231 0.000 0.747 836 K HN 0.631 nan 8.250 nan 0.000 0.467 837 L N -0.692 120.425 121.223 -0.176 0.000 2.610 837 L HA 0.168 4.516 4.340 0.014 0.000 0.232 837 L C 1.324 178.175 176.870 -0.032 0.000 1.149 837 L CA 0.691 55.460 54.840 -0.119 0.000 0.872 837 L CB 0.114 42.076 42.059 -0.161 0.000 0.992 837 L HN 0.439 nan 8.230 nan 0.000 0.447 838 L N -2.702 118.535 121.223 0.023 0.000 2.877 838 L HA 0.325 4.673 4.340 0.014 0.000 0.275 838 L C 1.202 178.128 176.870 0.093 0.000 1.027 838 L CA 0.312 55.210 54.840 0.095 0.000 1.135 838 L CB 0.047 42.239 42.059 0.221 0.000 2.080 838 L HN -0.034 nan 8.230 nan 0.000 0.560 839 G N 0.690 109.562 108.800 0.119 0.000 4.649 839 G HA2 0.587 4.556 3.960 0.014 0.000 0.312 839 G HA3 0.587 4.556 3.960 0.014 0.000 0.312 839 G C 0.103 175.021 174.900 0.030 0.000 1.403 839 G CA 0.648 45.797 45.100 0.082 0.000 1.248 839 G HN 0.204 nan 8.290 nan 0.000 0.581 840 A N -0.586 122.240 122.820 0.010 0.000 3.165 840 A HA 0.673 5.001 4.320 0.014 0.000 0.212 840 A C 0.714 178.303 177.584 0.007 0.000 0.935 840 A CA 0.808 52.842 52.037 -0.005 0.000 1.100 840 A CB -0.107 18.868 19.000 -0.043 0.000 1.260 840 A HN 0.526 nan 8.150 nan 0.000 0.532 841 E N -0.864 119.345 120.200 0.016 0.000 2.391 841 E HA 0.526 4.884 4.350 0.014 0.000 0.206 841 E C 0.730 177.340 176.600 0.018 0.000 0.851 841 E CA 1.801 58.210 56.400 0.015 0.000 1.059 841 E CB -0.566 29.142 29.700 0.013 0.000 1.065 841 E HN 2.367 nan 8.360 nan 0.000 0.512 852 V N -1.319 118.638 119.914 0.071 0.000 2.752 852 V HA 0.694 4.823 4.120 0.014 0.000 0.302 852 V C -2.542 173.651 176.094 0.165 0.000 1.133 852 V CA -1.429 60.942 62.300 0.118 0.000 0.919 852 V CB 1.806 33.696 31.823 0.112 0.000 1.026 852 V HN 0.846 nan 8.190 nan 0.000 0.429 853 P HA 0.170 nan 4.420 nan 0.000 0.237 853 P C 1.284 178.815 177.300 0.385 0.000 1.701 853 P CA -0.133 63.179 63.100 0.354 0.000 0.955 853 P CB 0.169 32.076 31.700 0.346 0.000 1.937 854 I N 1.058 121.770 120.570 0.237 0.000 2.147 854 I HA -0.295 3.884 4.170 0.014 0.000 0.245 854 I C 1.940 178.145 176.117 0.146 0.000 1.059 854 I CA 1.765 63.151 61.300 0.143 0.000 1.320 854 I CB -1.286 36.748 38.000 0.056 0.000 1.021 854 I HN 0.260 nan 8.210 nan 0.000 0.415 855 K N -1.222 119.273 120.400 0.158 0.000 2.515 855 K HA -0.155 4.173 4.320 0.014 0.000 0.196 855 K C 1.812 178.331 176.600 -0.135 0.000 1.038 855 K CA 0.759 57.043 56.287 -0.006 0.000 0.967 855 K CB -0.033 32.389 32.500 -0.130 0.000 0.780 855 K HN 0.487 nan 8.250 nan 0.000 0.483 856 W N 0.473 121.935 121.300 0.270 0.000 2.993 856 W HA 0.243 4.912 4.660 0.014 0.000 0.290 856 W C 0.451 177.210 176.519 0.400 0.000 1.203 856 W CA -0.388 57.159 57.345 0.337 0.000 1.582 856 W CB 0.238 29.854 29.460 0.259 0.000 1.033 856 W HN -0.014 nan 8.180 nan 0.000 0.594 857 M N 0.807 120.643 119.600 0.393 0.000 2.238 857 M HA 0.270 4.758 4.480 0.014 0.000 0.347 857 M C 0.627 176.738 176.300 -0.314 0.000 1.173 857 M CA 0.073 55.453 55.300 0.134 0.000 1.147 857 M CB 0.818 33.460 32.600 0.071 0.000 1.547 857 M HN -0.260 nan 8.290 nan 0.000 0.455 858 A N 2.170 124.518 122.820 -0.787 0.000 2.351 858 A HA 0.263 4.591 4.320 0.014 0.000 0.257 858 A C 0.841 177.751 177.584 -1.123 0.000 1.087 858 A CA -0.665 50.224 52.037 -1.913 0.000 0.798 858 A CB 0.355 18.700 19.000 -1.093 0.000 1.033 858 A HN 0.925 nan 8.150 nan 0.000 0.488 859 L N 1.146 121.628 121.223 -1.235 0.000 1.991 859 L HA -0.261 4.087 4.340 0.014 0.000 0.221 859 L C 2.714 179.348 176.870 -0.395 0.000 1.079 859 L CA 2.983 57.483 54.840 -0.567 0.000 0.778 859 L CB -0.968 40.876 42.059 -0.359 0.000 0.893 859 L HN 0.927 nan 8.230 nan 0.000 0.437 860 E N -1.204 118.792 120.200 -0.339 0.000 2.118 860 E HA -0.213 4.146 4.350 0.014 0.000 0.195 860 E C 1.872 178.313 176.600 -0.265 0.000 0.992 860 E CA 1.818 58.107 56.400 -0.185 0.000 0.804 860 E CB -0.789 28.837 29.700 -0.123 0.000 0.741 860 E HN 0.596 nan 8.360 nan 0.000 0.458 861 S N 1.542 116.996 115.700 -0.409 0.000 2.368 861 S HA -0.074 4.404 4.470 0.014 0.000 0.225 861 S C 2.233 176.627 174.600 -0.343 0.000 1.030 861 S CA 1.277 59.146 58.200 -0.552 0.000 0.999 861 S CB -0.358 62.451 63.200 -0.652 0.000 0.844 861 S HN 0.236 nan 8.310 nan 0.000 0.459 862 I N 1.657 122.053 120.570 -0.290 0.000 2.090 862 I HA -0.197 3.981 4.170 0.014 0.000 0.236 862 I C 2.227 178.204 176.117 -0.234 0.000 1.064 862 I CA 1.319 62.495 61.300 -0.207 0.000 1.324 862 I CB -0.542 37.336 38.000 -0.204 0.000 1.044 862 I HN 0.218 nan 8.210 nan 0.000 0.399 863 L N -0.230 120.791 121.223 -0.337 0.000 2.046 863 L HA -0.204 4.144 4.340 0.014 0.000 0.208 863 L C 1.924 178.398 176.870 -0.660 0.000 1.077 863 L CA 1.348 55.868 54.840 -0.533 0.000 0.747 863 L CB -0.678 40.936 42.059 -0.742 0.000 0.896 863 L HN 0.453 nan 8.230 nan 0.000 0.432 864 H N -1.112 117.885 119.070 -0.121 0.000 2.923 864 H HA 0.250 4.814 4.556 0.013 0.000 0.268 864 H C -0.024 175.245 175.328 -0.098 0.000 1.148 864 H CA -0.369 55.622 56.048 -0.095 0.000 1.146 864 H CB 0.688 30.395 29.762 -0.092 0.000 1.607 864 H HN 0.055 nan 8.280 nan 0.000 0.566 865 R N 0.733 121.185 120.500 -0.080 0.000 3.264 865 R HA -0.126 4.222 4.340 0.014 0.000 0.251 865 R C -0.545 175.673 176.300 -0.136 0.000 0.971 865 R CA 0.253 56.306 56.100 -0.079 0.000 0.658 865 R CB -2.807 27.554 30.300 0.102 0.000 1.095 865 R HN 0.439 nan 8.270 nan 0.000 0.443 866 I N 1.282 121.644 120.570 -0.348 0.000 2.354 866 I HA 0.310 4.488 4.170 0.014 0.000 0.292 866 I C -0.021 175.781 176.117 -0.525 0.000 0.989 866 I CA -0.729 60.420 61.300 -0.252 0.000 1.188 866 I CB 1.061 38.980 38.000 -0.135 0.000 1.342 866 I HN -0.013 nan 8.210 nan 0.000 0.457 867 Y N 3.864 124.167 120.300 0.003 0.000 2.391 867 Y HA 0.601 5.160 4.550 0.014 0.000 0.341 867 Y C 0.365 176.250 175.900 -0.025 0.000 0.965 867 Y CA -0.637 57.469 58.100 0.011 0.000 1.067 867 Y CB 2.296 40.778 38.460 0.037 0.000 1.199 867 Y HN 0.577 nan 8.280 nan 0.000 0.450 868 T N -3.119 111.494 114.554 0.098 0.000 2.762 868 T HA 0.242 4.600 4.350 0.014 0.000 0.301 868 T C 0.191 174.885 174.700 -0.010 0.000 1.299 868 T CA -0.797 61.270 62.100 -0.055 0.000 1.005 868 T CB 1.089 69.922 68.868 -0.058 0.000 1.377 868 T HN 0.647 nan 8.240 nan 0.000 0.504 869 H N 0.164 119.326 119.070 0.154 0.000 2.457 869 H HA -0.021 4.543 4.556 0.014 0.000 0.297 869 H C 1.981 177.344 175.328 0.059 0.000 1.092 869 H CA 1.542 57.694 56.048 0.172 0.000 1.309 869 H CB -0.017 29.831 29.762 0.145 0.000 1.382 869 H HN 0.443 nan 8.280 nan 0.000 0.535 870 Q N 0.393 120.252 119.800 0.098 0.000 2.172 870 Q HA -0.064 4.284 4.340 0.014 0.000 0.200 870 Q C 2.493 178.562 176.000 0.116 0.000 0.964 870 Q CA 1.214 57.044 55.803 0.046 0.000 0.855 870 Q CB -0.236 28.523 28.738 0.035 0.000 0.918 870 Q HN 0.569 nan 8.270 nan 0.000 0.444 871 S N 0.057 115.834 115.700 0.128 0.000 2.436 871 S HA -0.092 4.386 4.470 0.014 0.000 0.228 871 S C 1.332 176.121 174.600 0.314 0.000 1.014 871 S CA 0.924 59.216 58.200 0.153 0.000 0.950 871 S CB 0.021 63.247 63.200 0.043 0.000 0.784 871 S HN 0.099 nan 8.310 nan 0.000 0.504 872 D N 1.718 122.324 120.400 0.344 0.000 2.117 872 D HA -0.005 4.643 4.640 0.014 0.000 0.198 872 D C 2.031 178.639 176.300 0.515 0.000 0.982 872 D CA 0.903 55.193 54.000 0.484 0.000 0.828 872 D CB -0.606 40.557 40.800 0.606 0.000 0.967 872 D HN 0.286 nan 8.370 nan 0.000 0.464 873 V N 1.077 121.131 119.914 0.235 0.000 2.546 873 V HA -0.217 3.911 4.120 0.014 0.000 0.254 873 V C 2.037 178.344 176.094 0.354 0.000 1.076 873 V CA 1.196 63.546 62.300 0.082 0.000 1.087 873 V CB -0.392 31.271 31.823 -0.266 0.000 0.674 873 V HN 0.422 nan 8.190 nan 0.000 0.470 874 W N 0.937 122.370 121.300 0.223 0.000 2.378 874 W HA -0.182 4.486 4.660 0.013 0.000 0.313 874 W C 2.522 179.310 176.519 0.448 0.000 1.197 874 W CA 1.980 59.521 57.345 0.327 0.000 1.304 874 W CB -0.592 29.051 29.460 0.306 0.000 1.148 874 W HN 0.341 nan 8.180 nan 0.000 0.494 875 S N 0.414 116.593 115.700 0.798 0.000 2.359 875 S HA -0.303 4.175 4.470 0.014 0.000 0.224 875 S C 1.527 176.479 174.600 0.587 0.000 1.035 875 S CA 1.832 60.456 58.200 0.707 0.000 1.018 875 S CB -1.436 62.131 63.200 0.612 0.000 0.876 875 S HN 0.427 nan 8.310 nan 0.000 0.448 876 Y N 2.736 123.299 120.300 0.438 0.000 2.069 876 Y HA -0.263 4.294 4.550 0.013 0.000 0.278 876 Y C 2.406 178.489 175.900 0.305 0.000 1.175 876 Y CA 1.459 59.782 58.100 0.372 0.000 1.134 876 Y CB -1.167 37.587 38.460 0.490 0.000 0.965 876 Y HN 0.202 nan 8.280 nan 0.000 0.498 877 G N -0.244 108.724 108.800 0.281 0.000 2.574 877 G HA2 -0.329 3.639 3.960 0.014 0.000 0.220 877 G HA3 -0.329 3.639 3.960 0.014 0.000 0.220 877 G C 1.697 176.752 174.900 0.258 0.000 1.173 877 G CA 2.277 47.371 45.100 -0.011 0.000 0.772 877 G HN 0.421 nan 8.290 nan 0.000 0.585 878 V N 0.777 120.981 119.914 0.483 0.000 2.343 878 V HA -0.184 3.944 4.120 0.014 0.000 0.247 878 V C 3.108 179.450 176.094 0.413 0.000 1.051 878 V CA 2.353 64.897 62.300 0.406 0.000 1.036 878 V CB -1.229 30.660 31.823 0.109 0.000 0.654 878 V HN 0.410 nan 8.190 nan 0.000 0.451 879 T N 0.307 115.081 114.554 0.367 0.000 2.699 879 T HA -0.199 4.159 4.350 0.014 0.000 0.268 879 T C 1.948 176.691 174.700 0.072 0.000 1.036 879 T CA 1.791 64.036 62.100 0.242 0.000 1.147 879 T CB -0.349 68.601 68.868 0.136 0.000 0.862 879 T HN 0.297 nan 8.240 nan 0.000 0.446 880 V N -0.280 119.585 119.914 -0.080 0.000 2.490 880 V HA -0.137 3.991 4.120 0.014 0.000 0.250 880 V C 1.956 178.084 176.094 0.056 0.000 1.061 880 V CA 1.358 63.580 62.300 -0.129 0.000 1.064 880 V CB -0.588 31.094 31.823 -0.235 0.000 0.670 880 V HN 0.636 nan 8.190 nan 0.000 0.461 881 W N 1.186 122.506 121.300 0.032 0.000 2.379 881 W HA -0.135 4.533 4.660 0.014 0.000 0.307 881 W C 2.373 178.904 176.519 0.020 0.000 1.200 881 W CA 1.835 59.224 57.345 0.074 0.000 1.297 881 W CB -0.098 29.455 29.460 0.155 0.000 1.140 881 W HN 0.267 nan 8.180 nan 0.000 0.507 882 E N 0.218 120.560 120.200 0.238 0.000 2.070 882 E HA -0.289 4.069 4.350 0.014 0.000 0.197 882 E C 2.163 178.683 176.600 -0.133 0.000 1.004 882 E CA 2.071 58.512 56.400 0.069 0.000 0.805 882 E CB -0.731 29.127 29.700 0.264 0.000 0.744 882 E HN 0.351 nan 8.360 nan 0.000 0.451 883 L N 0.320 121.489 121.223 -0.090 0.000 1.943 883 L HA -0.227 4.121 4.340 0.014 0.000 0.215 883 L C 2.649 179.300 176.870 -0.365 0.000 1.074 883 L CA 0.938 55.696 54.840 -0.137 0.000 0.759 883 L CB -0.574 41.462 42.059 -0.039 0.000 0.888 883 L HN 0.221 nan 8.230 nan 0.000 0.433 884 M N -0.123 119.265 119.600 -0.355 0.000 2.255 884 M HA -0.164 4.324 4.480 0.014 0.000 0.259 884 M C 1.751 177.649 176.300 -0.671 0.000 1.071 884 M CA 2.023 57.041 55.300 -0.470 0.000 1.074 884 M CB -1.588 30.860 32.600 -0.253 0.000 1.384 884 M HN 0.496 nan 8.290 nan 0.000 0.415 885 T N -3.699 110.448 114.554 -0.678 0.000 3.258 885 T HA 0.297 4.655 4.350 0.014 0.000 0.263 885 T C 0.185 174.725 174.700 -0.266 0.000 0.983 885 T CA -0.617 61.154 62.100 -0.547 0.000 0.907 885 T CB -1.089 67.239 68.868 -0.900 0.000 1.096 885 T HN 0.212 nan 8.240 nan 0.000 0.556 886 F N 1.468 121.337 119.950 -0.134 0.000 2.978 886 F HA -0.113 4.422 4.527 0.013 0.000 0.248 886 F C 1.492 177.265 175.800 -0.045 0.000 0.994 886 F CA 1.065 59.037 58.000 -0.045 0.000 0.849 886 F CB -2.162 36.822 39.000 -0.026 0.000 0.737 886 F HN 0.727 nan 8.300 nan 0.000 0.800 887 G N -0.836 107.967 108.800 0.005 0.000 2.132 887 G HA2 -0.206 3.762 3.960 0.014 0.000 0.234 887 G HA3 -0.206 3.762 3.960 0.014 0.000 0.234 887 G C 0.249 175.176 174.900 0.046 0.000 0.989 887 G CA -0.025 45.104 45.100 0.048 0.000 0.676 887 G HN 0.650 nan 8.290 nan 0.000 0.522 888 S N 0.658 116.322 115.700 -0.060 0.000 2.562 888 S HA 0.376 4.854 4.470 0.014 0.000 0.281 888 S C 0.704 175.412 174.600 0.180 0.000 1.333 888 S CA -0.122 58.072 58.200 -0.010 0.000 1.052 888 S CB 0.854 63.940 63.200 -0.190 0.000 0.884 888 S HN 0.470 nan 8.310 nan 0.000 0.506 889 K N 3.758 124.294 120.400 0.227 0.000 2.339 889 K HA 0.210 4.538 4.320 0.014 0.000 0.286 889 K C -2.395 174.378 176.600 0.289 0.000 1.050 889 K CA -1.445 55.001 56.287 0.266 0.000 0.956 889 K CB -0.096 32.519 32.500 0.191 0.000 0.990 889 K HN 0.385 nan 8.250 nan 0.000 0.475 890 P HA -0.054 nan 4.420 nan 0.000 0.276 890 P C -0.832 176.211 177.300 -0.429 0.000 1.230 890 P CA -0.014 62.794 63.100 -0.485 0.000 0.776 890 P CB 0.184 31.381 31.700 -0.839 0.000 0.888 891 Y N -1.162 118.937 120.300 -0.335 0.000 3.108 891 Y HA -0.246 4.312 4.550 0.014 0.000 0.208 891 Y C 0.597 176.440 175.900 -0.095 0.000 1.245 891 Y CA 0.100 58.065 58.100 -0.224 0.000 1.171 891 Y CB -2.282 36.022 38.460 -0.260 0.000 1.331 891 Y HN 0.382 nan 8.280 nan 0.000 0.534 892 D N 0.571 121.006 120.400 0.057 0.000 2.339 892 D HA 0.405 5.053 4.640 0.014 0.000 0.256 892 D C 1.085 177.425 176.300 0.067 0.000 1.214 892 D CA 1.765 55.812 54.000 0.079 0.000 0.877 892 D CB 0.775 41.634 40.800 0.098 0.000 1.111 892 D HN 0.582 nan 8.370 nan 0.000 0.478 893 G N 3.717 112.553 108.800 0.060 0.000 2.436 893 G HA2 -0.210 3.758 3.960 0.014 0.000 0.204 893 G HA3 -0.210 3.758 3.960 0.014 0.000 0.204 893 G C 0.489 175.408 174.900 0.032 0.000 1.026 893 G CA -0.173 44.953 45.100 0.044 0.000 0.658 893 G HN 0.534 nan 8.290 nan 0.000 0.499 894 I N 3.893 124.483 120.570 0.033 0.000 2.517 894 I HA 0.285 4.463 4.170 0.014 0.000 0.285 894 I C -1.737 174.379 176.117 -0.001 0.000 1.106 894 I CA -1.633 59.670 61.300 0.006 0.000 1.402 894 I CB 0.886 38.879 38.000 -0.011 0.000 1.399 894 I HN -0.005 nan 8.210 nan 0.000 0.535 895 P HA 0.008 nan 4.420 nan 0.000 0.269 895 P C 0.398 177.682 177.300 -0.027 0.000 1.217 895 P CA -0.042 63.054 63.100 -0.007 0.000 0.783 895 P CB 0.787 32.481 31.700 -0.010 0.000 0.898 896 A N 1.461 124.274 122.820 -0.012 0.000 1.877 896 A HA -0.170 4.159 4.320 0.014 0.000 0.216 896 A C 2.053 179.605 177.584 -0.054 0.000 1.186 896 A CA 2.162 54.184 52.037 -0.025 0.000 0.620 896 A CB -1.772 17.236 19.000 0.013 0.000 0.822 896 A HN 0.559 nan 8.150 nan 0.000 0.443 897 S N -0.205 115.473 115.700 -0.038 0.000 2.441 897 S HA -0.199 4.279 4.470 0.014 0.000 0.242 897 S C 1.567 176.129 174.600 -0.064 0.000 1.018 897 S CA 1.730 59.903 58.200 -0.045 0.000 0.988 897 S CB -0.216 62.966 63.200 -0.030 0.000 0.778 897 S HN 0.682 nan 8.310 nan 0.000 0.498 898 E N 0.222 120.378 120.200 -0.074 0.000 2.452 898 E HA 0.184 4.542 4.350 0.014 0.000 0.197 898 E C 1.592 178.110 176.600 -0.137 0.000 1.022 898 E CA -0.044 56.303 56.400 -0.089 0.000 0.890 898 E CB -0.012 29.643 29.700 -0.074 0.000 0.918 898 E HN 0.312 nan 8.360 nan 0.000 0.496 899 I N 0.827 121.291 120.570 -0.176 0.000 2.226 899 I HA -0.269 3.909 4.170 0.014 0.000 0.245 899 I C 2.348 178.324 176.117 -0.234 0.000 1.100 899 I CA 1.581 62.713 61.300 -0.280 0.000 1.374 899 I CB -1.618 36.183 38.000 -0.332 0.000 1.057 899 I HN 0.202 nan 8.210 nan 0.000 0.413 900 S N 1.143 116.742 115.700 -0.169 0.000 2.365 900 S HA -0.193 4.285 4.470 0.014 0.000 0.225 900 S C 2.179 176.705 174.600 -0.123 0.000 1.039 900 S CA 1.811 59.923 58.200 -0.147 0.000 1.033 900 S CB -0.750 62.370 63.200 -0.134 0.000 0.887 900 S HN 0.466 nan 8.310 nan 0.000 0.447 901 S N 3.712 119.346 115.700 -0.110 0.000 2.363 901 S HA -0.094 4.384 4.470 0.014 0.000 0.218 901 S C 2.074 176.622 174.600 -0.087 0.000 1.035 901 S CA 1.482 59.631 58.200 -0.086 0.000 1.043 901 S CB -1.130 62.026 63.200 -0.074 0.000 0.986 901 S HN 0.826 nan 8.310 nan 0.000 0.423 902 I N 0.271 120.775 120.570 -0.109 0.000 2.300 902 I HA -0.196 3.982 4.170 0.014 0.000 0.252 902 I C 2.135 178.190 176.117 -0.103 0.000 1.119 902 I CA 1.452 62.687 61.300 -0.107 0.000 1.384 902 I CB -0.300 37.614 38.000 -0.143 0.000 1.062 902 I HN 0.131 nan 8.210 nan 0.000 0.426 903 L N 1.528 122.675 121.223 -0.126 0.000 2.027 903 L HA -0.150 4.198 4.340 0.014 0.000 0.206 903 L C 2.584 179.449 176.870 -0.009 0.000 1.074 903 L CA 1.928 56.726 54.840 -0.070 0.000 0.745 903 L CB -1.045 40.975 42.059 -0.064 0.000 0.898 903 L HN 0.344 nan 8.230 nan 0.000 0.433 904 E N -0.699 119.485 120.200 -0.027 0.000 2.204 904 E HA -0.204 4.154 4.350 0.014 0.000 0.194 904 E C 2.107 178.705 176.600 -0.003 0.000 0.989 904 E CA 1.222 57.616 56.400 -0.009 0.000 0.824 904 E CB -0.156 29.528 29.700 -0.026 0.000 0.756 904 E HN 0.543 nan 8.360 nan 0.000 0.477 905 K N 0.557 120.947 120.400 -0.016 0.000 2.365 905 K HA 0.070 4.398 4.320 0.014 0.000 0.199 905 K C 1.492 178.092 176.600 0.001 0.000 1.045 905 K CA 1.069 57.350 56.287 -0.011 0.000 0.962 905 K CB -0.399 32.088 32.500 -0.021 0.000 0.759 905 K HN 0.326 nan 8.250 nan 0.000 0.469 906 G N 0.045 108.849 108.800 0.006 0.000 2.159 906 G HA2 -0.119 3.849 3.960 0.014 0.000 0.170 906 G HA3 -0.119 3.849 3.960 0.014 0.000 0.170 906 G C -0.379 174.528 174.900 0.012 0.000 1.007 906 G CA -0.007 45.104 45.100 0.019 0.000 0.672 906 G HN 0.399 nan 8.290 nan 0.000 0.507 907 E N 0.655 120.847 120.200 -0.013 0.000 2.331 907 E HA 0.667 5.025 4.350 0.014 0.000 0.272 907 E C 0.576 177.146 176.600 -0.050 0.000 1.036 907 E CA -0.024 56.360 56.400 -0.026 0.000 0.864 907 E CB 1.173 30.840 29.700 -0.055 0.000 1.035 907 E HN 0.336 nan 8.360 nan 0.000 0.408 908 R N 1.107 121.578 120.500 -0.049 0.000 2.764 908 R HA 0.430 4.778 4.340 0.014 0.000 0.270 908 R C -0.255 175.902 176.300 -0.237 0.000 1.014 908 R CA -1.000 54.991 56.100 -0.182 0.000 0.904 908 R CB 0.692 30.932 30.300 -0.100 0.000 1.236 908 R HN 0.395 nan 8.270 nan 0.000 0.466 909 L N 3.837 124.651 121.223 -0.682 0.000 2.485 909 L HA 0.166 4.514 4.340 0.014 0.000 0.275 909 L C -1.508 175.272 176.870 -0.150 0.000 1.207 909 L CA -1.093 53.243 54.840 -0.840 0.000 0.855 909 L CB 0.134 41.127 42.059 -1.776 0.000 1.114 909 L HN 0.263 nan 8.230 nan 0.000 0.485 910 P HA -0.035 nan 4.420 nan 0.000 0.272 910 P C -1.097 176.296 177.300 0.155 0.000 1.240 910 P CA -0.587 62.611 63.100 0.163 0.000 0.791 910 P CB 0.598 32.368 31.700 0.117 0.000 0.978 911 Q N 1.862 121.353 119.800 -0.515 0.000 2.244 911 Q HA 0.139 4.487 4.340 0.014 0.000 0.278 911 Q C -2.019 173.852 176.000 -0.214 0.000 1.093 911 Q CA -1.392 53.825 55.803 -0.976 0.000 0.916 911 Q CB -0.280 27.830 28.738 -1.046 0.000 1.159 911 Q HN 0.278 nan 8.270 nan 0.000 0.384 912 P HA 0.023 nan 4.420 nan 0.000 0.269 912 P C -2.231 175.031 177.300 -0.063 0.000 1.215 912 P CA -0.987 62.071 63.100 -0.070 0.000 0.780 912 P CB 0.474 32.072 31.700 -0.170 0.000 0.898 913 P HA -0.194 nan 4.420 nan 0.000 0.215 913 P C 1.310 178.616 177.300 0.010 0.000 1.163 913 P CA 1.465 64.562 63.100 -0.005 0.000 0.894 913 P CB -0.493 31.221 31.700 0.024 0.000 0.791 914 I N -4.291 116.299 120.570 0.034 0.000 3.176 914 I HA 0.014 4.192 4.170 0.014 0.000 0.275 914 I C 0.010 176.148 176.117 0.035 0.000 1.298 914 I CA 0.357 61.688 61.300 0.051 0.000 1.445 914 I CB -0.951 37.109 38.000 0.099 0.000 1.075 914 I HN -0.172 nan 8.210 nan 0.000 0.482 915 C N 3.193 122.505 119.300 0.021 0.000 2.435 915 C HA 0.406 4.874 4.460 0.014 0.000 0.375 915 C C 1.453 176.475 174.990 0.054 0.000 1.281 915 C CA -0.351 58.701 59.018 0.058 0.000 1.963 915 C CB 0.527 28.321 27.740 0.090 0.000 2.490 915 C HN 0.582 nan 8.230 nan 0.000 0.557 916 T N 0.638 115.237 114.554 0.075 0.000 2.754 916 T HA 0.190 4.548 4.350 0.014 0.000 0.286 916 T C 1.169 175.922 174.700 0.087 0.000 0.997 916 T CA -0.429 61.696 62.100 0.042 0.000 0.982 916 T CB 0.448 69.310 68.868 -0.011 0.000 1.027 916 T HN 0.451 nan 8.240 nan 0.000 0.529 917 I N 0.730 121.341 120.570 0.068 0.000 2.394 917 I HA -0.102 4.077 4.170 0.014 0.000 0.251 917 I C 1.916 178.117 176.117 0.140 0.000 1.136 917 I CA 1.397 62.771 61.300 0.123 0.000 1.425 917 I CB -0.775 37.274 38.000 0.082 0.000 1.079 917 I HN 0.670 nan 8.210 nan 0.000 0.425 918 D N 0.052 120.507 120.400 0.092 0.000 2.116 918 D HA -0.183 4.465 4.640 0.014 0.000 0.193 918 D C 2.287 178.686 176.300 0.165 0.000 0.998 918 D CA 1.985 56.054 54.000 0.116 0.000 0.836 918 D CB -0.244 40.624 40.800 0.112 0.000 0.951 918 D HN 0.325 nan 8.370 nan 0.000 0.449 919 V N 0.819 120.870 119.914 0.229 0.000 2.270 919 V HA -0.258 3.870 4.120 0.014 0.000 0.245 919 V C 2.265 178.484 176.094 0.208 0.000 1.043 919 V CA 1.362 63.806 62.300 0.240 0.000 1.014 919 V CB -0.802 31.193 31.823 0.286 0.000 0.645 919 V HN 0.116 nan 8.190 nan 0.000 0.447 920 Y N 0.293 120.648 120.300 0.091 0.000 2.102 920 Y HA -0.358 4.200 4.550 0.013 0.000 0.280 920 Y C 2.507 178.414 175.900 0.012 0.000 1.178 920 Y CA 2.197 60.344 58.100 0.080 0.000 1.146 920 Y CB -0.513 38.008 38.460 0.101 0.000 0.968 920 Y HN 0.178 nan 8.280 nan 0.000 0.504 921 M N 0.163 119.768 119.600 0.008 0.000 2.116 921 M HA -0.282 4.206 4.480 0.014 0.000 0.255 921 M C 2.071 178.238 176.300 -0.222 0.000 1.075 921 M CA 1.775 56.995 55.300 -0.134 0.000 1.087 921 M CB -0.837 31.747 32.600 -0.027 0.000 1.340 921 M HN 0.396 nan 8.290 nan 0.000 0.402 922 I N -1.540 118.925 120.570 -0.175 0.000 2.439 922 I HA -0.292 3.886 4.170 0.014 0.000 0.251 922 I C 2.071 177.989 176.117 -0.332 0.000 1.139 922 I CA 0.924 62.089 61.300 -0.226 0.000 1.438 922 I CB -0.434 37.422 38.000 -0.239 0.000 1.085 922 I HN 0.317 nan 8.210 nan 0.000 0.427 923 M N -0.117 119.252 119.600 -0.385 0.000 2.254 923 M HA -0.114 4.374 4.480 0.014 0.000 0.265 923 M C 2.351 177.783 176.300 -1.447 0.000 1.066 923 M CA 1.256 56.117 55.300 -0.732 0.000 1.123 923 M CB -0.383 31.966 32.600 -0.417 0.000 1.388 923 M HN 0.052 nan 8.290 nan 0.000 0.425 924 V N 0.875 120.221 119.914 -0.947 0.000 2.307 924 V HA -0.237 3.891 4.120 0.014 0.000 0.245 924 V C 2.121 177.934 176.094 -0.468 0.000 1.045 924 V CA 1.756 63.673 62.300 -0.637 0.000 1.024 924 V CB -0.721 30.835 31.823 -0.445 0.000 0.651 924 V HN 0.444 nan 8.190 nan 0.000 0.449 925 K N -0.497 119.672 120.400 -0.386 0.000 2.360 925 K HA -0.172 4.156 4.320 0.014 0.000 0.201 925 K C 1.894 178.340 176.600 -0.257 0.000 1.046 925 K CA 1.498 57.639 56.287 -0.242 0.000 0.940 925 K CB -0.454 31.935 32.500 -0.186 0.000 0.748 925 K HN 0.500 nan 8.250 nan 0.000 0.465 926 C N -0.295 118.709 119.300 -0.493 0.000 2.562 926 C HA 0.040 4.508 4.460 0.014 0.000 0.266 926 C C 0.940 175.744 174.990 -0.310 0.000 1.382 926 C CA -0.484 58.300 59.018 -0.390 0.000 1.742 926 C CB -0.774 26.670 27.740 -0.493 0.000 1.812 926 C HN 0.547 nan 8.230 nan 0.000 0.559 927 W N 0.237 121.319 121.300 -0.365 0.000 2.926 927 W HA 0.441 5.109 4.660 0.013 0.000 0.419 927 W C 0.260 176.716 176.519 -0.106 0.000 0.993 927 W CA -1.208 55.678 57.345 -0.765 0.000 2.025 927 W CB -1.087 27.756 29.460 -1.029 0.000 1.152 927 W HN 0.279 nan 8.180 nan 0.000 0.659 928 M N 0.664 120.403 119.600 0.231 0.000 2.240 928 M HA 0.046 4.534 4.480 0.014 0.000 0.333 928 M C 1.573 178.081 176.300 0.346 0.000 1.110 928 M CA 0.026 55.458 55.300 0.220 0.000 1.173 928 M CB 1.270 33.939 32.600 0.115 0.000 1.458 928 M HN -0.252 nan 8.290 nan 0.000 0.458 929 I N 0.342 121.053 120.570 0.235 0.000 2.315 929 I HA -0.148 4.030 4.170 0.014 0.000 0.248 929 I C 0.810 176.999 176.117 0.121 0.000 1.117 929 I CA 1.287 62.697 61.300 0.183 0.000 1.404 929 I CB -0.998 37.067 38.000 0.109 0.000 1.071 929 I HN 0.701 nan 8.210 nan 0.000 0.419 930 D N 1.279 121.739 120.400 0.100 0.000 2.393 930 D HA 0.348 4.996 4.640 0.014 0.000 0.232 930 D C 1.274 177.618 176.300 0.073 0.000 1.192 930 D CA 0.260 54.298 54.000 0.064 0.000 0.882 930 D CB 1.194 42.019 40.800 0.042 0.000 1.038 930 D HN 0.167 nan 8.370 nan 0.000 0.499 931 A N 4.079 126.937 122.820 0.063 0.000 1.915 931 A HA -0.299 4.029 4.320 0.014 0.000 0.220 931 A C 1.768 179.378 177.584 0.044 0.000 1.198 931 A CA 1.965 54.041 52.037 0.065 0.000 0.647 931 A CB -0.628 18.391 19.000 0.030 0.000 0.825 931 A HN 0.651 nan 8.150 nan 0.000 0.456 932 D N -0.670 119.746 120.400 0.025 0.000 2.403 932 D HA 0.013 4.661 4.640 0.014 0.000 0.227 932 D C 1.494 177.798 176.300 0.008 0.000 0.995 932 D CA 1.079 55.087 54.000 0.013 0.000 0.928 932 D CB 0.001 40.806 40.800 0.008 0.000 0.887 932 D HN 0.412 nan 8.370 nan 0.000 0.529 933 S N -0.802 114.909 115.700 0.018 0.000 2.523 933 S HA 0.173 4.651 4.470 0.014 0.000 0.217 933 S C 0.630 175.227 174.600 -0.005 0.000 0.996 933 S CA -0.386 57.819 58.200 0.007 0.000 0.921 933 S CB 0.686 63.896 63.200 0.016 0.000 0.829 933 S HN 0.147 nan 8.310 nan 0.000 0.495 934 R N 2.370 122.874 120.500 0.006 0.000 2.491 934 R HA 0.231 4.579 4.340 0.014 0.000 0.283 934 R C -2.747 173.511 176.300 -0.070 0.000 1.072 934 R CA -1.558 54.531 56.100 -0.017 0.000 1.048 934 R CB -0.193 30.128 30.300 0.035 0.000 0.983 934 R HN 0.074 nan 8.270 nan 0.000 0.450 935 P HA -0.086 nan 4.420 nan 0.000 0.267 935 P C -0.683 176.512 177.300 -0.174 0.000 1.201 935 P CA 0.392 63.419 63.100 -0.122 0.000 0.775 935 P CB 0.559 32.181 31.700 -0.129 0.000 0.854 936 K N 2.070 122.381 120.400 -0.149 0.000 2.110 936 K HA 0.257 4.585 4.320 0.014 0.000 0.263 936 K C 1.281 177.792 176.600 -0.149 0.000 0.975 936 K CA -0.456 55.724 56.287 -0.179 0.000 0.895 936 K CB 0.261 32.711 32.500 -0.083 0.000 1.060 936 K HN 0.419 nan 8.250 nan 0.000 0.448 937 F N 1.662 121.565 119.950 -0.079 0.000 2.087 937 F HA -0.334 4.202 4.527 0.015 0.000 0.299 937 F C 2.530 178.266 175.800 -0.106 0.000 1.100 937 F CA 1.565 59.484 58.000 -0.136 0.000 1.226 937 F CB -0.088 38.836 39.000 -0.126 0.000 0.983 937 F HN 0.594 nan 8.300 nan 0.000 0.479 938 R N 1.023 121.589 120.500 0.110 0.000 2.127 938 R HA -0.197 4.151 4.340 0.014 0.000 0.238 938 R C 1.574 177.881 176.300 0.012 0.000 1.134 938 R CA 2.016 58.144 56.100 0.046 0.000 0.975 938 R CB -0.733 29.581 30.300 0.024 0.000 0.865 938 R HN 0.360 nan 8.270 nan 0.000 0.447 939 E N 0.994 121.187 120.200 -0.011 0.000 2.046 939 E HA -0.058 4.300 4.350 0.014 0.000 0.190 939 E C 2.201 178.766 176.600 -0.059 0.000 0.982 939 E CA 1.154 57.528 56.400 -0.043 0.000 0.800 939 E CB -0.061 29.601 29.700 -0.064 0.000 0.756 939 E HN 0.286 nan 8.360 nan 0.000 0.449 940 L N 0.909 122.106 121.223 -0.044 0.000 1.970 940 L HA -0.248 4.100 4.340 0.014 0.000 0.212 940 L C 2.511 179.400 176.870 0.031 0.000 1.071 940 L CA 1.193 56.010 54.840 -0.040 0.000 0.751 940 L CB -0.534 41.538 42.059 0.021 0.000 0.889 940 L HN 0.196 nan 8.230 nan 0.000 0.432 941 I N 0.010 120.619 120.570 0.066 0.000 2.113 941 I HA -0.402 3.776 4.170 0.014 0.000 0.242 941 I C 2.470 178.615 176.117 0.047 0.000 1.057 941 I CA 1.862 63.208 61.300 0.077 0.000 1.314 941 I CB -0.361 37.661 38.000 0.037 0.000 1.022 941 I HN 0.242 nan 8.210 nan 0.000 0.408 942 I N -0.041 120.530 120.570 0.002 0.000 2.226 942 I HA -0.256 3.922 4.170 0.014 0.000 0.245 942 I C 2.607 178.692 176.117 -0.053 0.000 1.100 942 I CA 1.173 62.461 61.300 -0.021 0.000 1.374 942 I CB -0.515 37.468 38.000 -0.030 0.000 1.057 942 I HN 0.257 nan 8.210 nan 0.000 0.413 943 E N 0.979 121.110 120.200 -0.115 0.000 2.005 943 E HA -0.211 4.147 4.350 0.014 0.000 0.198 943 E C 2.181 178.667 176.600 -0.189 0.000 1.010 943 E CA 1.636 57.905 56.400 -0.218 0.000 0.825 943 E CB -0.629 28.834 29.700 -0.394 0.000 0.769 943 E HN 0.335 nan 8.360 nan 0.000 0.456 944 F N 1.845 121.767 119.950 -0.048 0.000 2.192 944 F HA -0.186 4.350 4.527 0.014 0.000 0.301 944 F C 2.736 178.479 175.800 -0.095 0.000 1.079 944 F CA 1.038 58.998 58.000 -0.067 0.000 1.303 944 F CB -0.866 38.141 39.000 0.012 0.000 1.024 944 F HN -0.070 nan 8.300 nan 0.000 0.494 945 S N -0.468 115.293 115.700 0.102 0.000 2.370 945 S HA -0.244 4.234 4.470 0.014 0.000 0.226 945 S C 2.093 176.678 174.600 -0.026 0.000 1.033 945 S CA 1.453 59.670 58.200 0.027 0.000 1.011 945 S CB -0.308 62.900 63.200 0.013 0.000 0.852 945 S HN 0.392 nan 8.310 nan 0.000 0.457 946 K N 0.942 121.305 120.400 -0.062 0.000 2.026 946 K HA -0.058 4.270 4.320 0.014 0.000 0.208 946 K C 2.157 178.640 176.600 -0.195 0.000 1.048 946 K CA 1.368 57.593 56.287 -0.102 0.000 0.929 946 K CB -0.224 32.211 32.500 -0.108 0.000 0.713 946 K HN 0.310 nan 8.250 nan 0.000 0.439 947 M N 0.442 119.840 119.600 -0.338 0.000 2.117 947 M HA -0.110 4.378 4.480 0.014 0.000 0.262 947 M C 2.341 178.495 176.300 -0.243 0.000 1.065 947 M CA 1.655 56.581 55.300 -0.623 0.000 1.114 947 M CB -0.358 31.856 32.600 -0.643 0.000 1.361 947 M HN 0.246 nan 8.290 nan 0.000 0.408 948 A N 0.146 122.904 122.820 -0.104 0.000 2.139 948 A HA -0.158 4.171 4.320 0.014 0.000 0.221 948 A C 2.114 179.673 177.584 -0.043 0.000 1.159 948 A CA 1.478 53.483 52.037 -0.054 0.000 0.662 948 A CB -0.759 18.220 19.000 -0.036 0.000 0.796 948 A HN 0.460 nan 8.150 nan 0.000 0.463 949 R N -1.140 119.329 120.500 -0.052 0.000 2.320 949 R HA 0.028 4.376 4.340 0.014 0.000 0.211 949 R C -0.489 175.818 176.300 0.011 0.000 0.931 949 R CA 0.633 56.721 56.100 -0.020 0.000 1.071 949 R CB 0.218 30.506 30.300 -0.020 0.000 1.025 949 R HN 0.355 nan 8.270 nan 0.000 0.495 950 D N -1.176 119.241 120.400 0.028 0.000 4.082 950 D HA 0.018 4.666 4.640 0.014 0.000 0.255 950 D C -1.989 174.404 176.300 0.156 0.000 1.427 950 D CA -0.860 53.201 54.000 0.102 0.000 0.804 950 D CB 0.630 41.535 40.800 0.175 0.000 1.364 950 D HN -0.100 nan 8.370 nan 0.000 0.809 951 P HA -0.274 nan 4.420 nan 0.000 0.216 951 P C 1.287 178.669 177.300 0.137 0.000 1.167 951 P CA 1.383 64.537 63.100 0.089 0.000 0.933 951 P CB 0.220 31.932 31.700 0.020 0.000 0.793 952 Q N -1.033 118.818 119.800 0.084 0.000 2.585 952 Q HA -0.144 4.204 4.340 0.014 0.000 0.219 952 Q C 2.276 178.321 176.000 0.074 0.000 0.984 952 Q CA 0.595 56.436 55.803 0.065 0.000 0.915 952 Q CB -0.416 28.340 28.738 0.030 0.000 0.967 952 Q HN 0.333 nan 8.270 nan 0.000 0.530 953 R N -1.005 119.580 120.500 0.141 0.000 2.334 953 R HA -0.004 4.344 4.340 0.014 0.000 0.212 953 R C 0.380 176.615 176.300 -0.109 0.000 0.897 953 R CA 0.356 56.476 56.100 0.032 0.000 1.056 953 R CB 0.542 30.868 30.300 0.044 0.000 1.046 953 R HN 0.204 nan 8.270 nan 0.000 0.513 954 Y N -0.599 119.718 120.300 0.028 0.000 2.512 954 Y HA 0.361 4.920 4.550 0.014 0.000 0.268 954 Y C 0.106 176.031 175.900 0.043 0.000 1.102 954 Y CA -0.142 57.983 58.100 0.043 0.000 1.261 954 Y CB 1.050 39.547 38.460 0.063 0.000 1.250 954 Y HN -0.152 nan 8.280 nan 0.000 0.506 955 L N 1.029 122.357 121.223 0.175 0.000 2.381 955 L HA 0.564 4.912 4.340 0.014 0.000 0.274 955 L C -1.210 175.701 176.870 0.069 0.000 0.988 955 L CA -0.889 54.013 54.840 0.104 0.000 0.824 955 L CB 2.405 44.513 42.059 0.082 0.000 1.263 955 L HN -0.361 nan 8.230 nan 0.000 0.410 956 V N 5.127 125.073 119.914 0.054 0.000 2.328 956 V HA 0.486 4.614 4.120 0.014 0.000 0.278 956 V C 0.109 176.234 176.094 0.052 0.000 1.021 956 V CA -0.131 62.192 62.300 0.039 0.000 0.838 956 V CB 1.549 33.386 31.823 0.022 0.000 0.999 956 V HN 0.516 nan 8.190 nan 0.000 0.447 957 I N 3.250 123.849 120.570 0.048 0.000 2.740 957 I HA 0.411 4.590 4.170 0.014 0.000 0.303 957 I C -0.233 175.892 176.117 0.013 0.000 1.044 957 I CA -1.077 60.257 61.300 0.056 0.000 1.064 957 I CB 2.230 40.285 38.000 0.092 0.000 1.249 957 I HN 0.343 nan 8.210 nan 0.000 0.433 958 Q N 3.558 123.354 119.800 -0.007 0.000 2.301 958 Q HA 0.410 4.758 4.340 0.014 0.000 0.262 958 Q C 0.276 176.256 176.000 -0.032 0.000 1.168 958 Q CA 0.361 56.150 55.803 -0.025 0.000 0.908 958 Q CB 0.191 28.905 28.738 -0.041 0.000 1.348 958 Q HN 0.908 nan 8.270 nan 0.000 0.441 969 T N 1.281 115.908 114.554 0.122 0.000 3.433 969 T HA 0.003 4.361 4.350 0.014 0.000 0.412 969 T C -0.656 174.259 174.700 0.359 0.000 0.768 969 T CA 1.936 64.184 62.100 0.246 0.000 2.077 969 T CB -1.422 67.553 68.868 0.178 0.000 1.700 969 T HN 0.638 nan 8.240 nan 0.000 0.666 970 D N -0.989 119.714 120.400 0.506 0.000 2.983 970 D HA 0.487 5.135 4.640 0.014 0.000 0.269 970 D C -1.398 175.223 176.300 0.535 0.000 1.121 970 D CA 0.325 54.582 54.000 0.428 0.000 0.724 970 D CB 0.998 41.984 40.800 0.311 0.000 1.381 970 D HN 0.427 nan 8.370 nan 0.000 0.442 971 S N 0.333 116.274 115.700 0.401 0.000 2.578 971 S HA 0.264 4.742 4.470 0.014 0.000 0.285 971 S C 0.250 175.015 174.600 0.275 0.000 1.126 971 S CA -0.848 57.565 58.200 0.354 0.000 0.878 971 S CB 0.581 64.105 63.200 0.540 0.000 1.091 971 S HN 0.573 nan 8.310 nan 0.000 0.450 972 N N 0.673 119.481 118.700 0.180 0.000 2.635 972 N HA -0.121 4.627 4.740 0.014 0.000 0.191 972 N C 1.041 176.645 175.510 0.156 0.000 1.155 972 N CA 0.657 53.785 53.050 0.130 0.000 0.927 972 N CB -0.290 38.244 38.487 0.078 0.000 0.976 972 N HN 0.566 nan 8.380 nan 0.000 0.448 973 F N 0.744 120.758 119.950 0.107 0.000 2.387 973 F HA 0.055 4.589 4.527 0.012 0.000 0.294 973 F C 2.016 177.864 175.800 0.079 0.000 1.093 973 F CA 0.117 58.167 58.000 0.084 0.000 1.420 973 F CB -0.198 38.867 39.000 0.108 0.000 1.086 973 F HN -0.135 nan 8.300 nan 0.000 0.531 974 Y N 1.459 121.739 120.300 -0.033 0.000 2.314 974 Y HA -0.016 4.539 4.550 0.008 0.000 0.293 974 Y C 2.330 178.115 175.900 -0.193 0.000 1.129 974 Y CA 1.454 59.439 58.100 -0.191 0.000 1.201 974 Y CB -0.394 37.955 38.460 -0.186 0.000 0.999 974 Y HN -0.040 nan 8.280 nan 0.000 0.541 975 R N -0.672 119.788 120.500 -0.066 0.000 2.189 975 R HA -0.041 4.307 4.340 0.014 0.000 0.223 975 R C 2.098 178.282 176.300 -0.194 0.000 1.092 975 R CA 0.877 56.909 56.100 -0.112 0.000 0.989 975 R CB -0.270 30.019 30.300 -0.018 0.000 0.876 975 R HN 0.310 nan 8.270 nan 0.000 0.457 976 A N 0.563 123.226 122.820 -0.262 0.000 2.195 976 A HA 0.211 4.540 4.320 0.014 0.000 0.210 976 A C 1.509 178.876 177.584 -0.362 0.000 1.165 976 A CA 0.604 52.473 52.037 -0.281 0.000 0.806 976 A CB 0.126 18.957 19.000 -0.282 0.000 0.847 976 A HN 0.228 nan 8.150 nan 0.000 0.482 977 L N -1.516 119.417 121.223 -0.483 0.000 3.108 977 L HA 0.794 5.142 4.340 0.014 0.000 0.251 977 L C 0.368 176.963 176.870 -0.457 0.000 1.315 977 L CA 0.671 55.236 54.840 -0.458 0.000 1.048 977 L CB -1.176 40.567 42.059 -0.526 0.000 1.432 977 L HN 0.767 nan 8.230 nan 0.000 0.543 978 M N 0.000 119.384 119.600 -0.360 0.000 2.572 978 M HA 0.000 4.488 4.480 0.014 0.000 0.227 978 M CA 0.000 55.118 55.300 -0.303 0.000 0.988 978 M CB 0.000 32.378 32.600 -0.370 0.000 1.302 978 M HN 0.000 nan 8.290 nan 0.000 0.411