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 2ivt_1_A DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KIXXXPKWEF PRKNLVLGKT LGEGEFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RKVXXXXXXX XXXXXXXXXX XXXXRALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE YEEDSXVKRS QGRIPVKWMA IESLFDHIYT TQSDVWSFGV LLWEIVTLGG DATA SEQUENCE NPYPGIPPER LFNLLKTGHR MERPDNCSEE MYRLMLQCWK QEPDKRPVFA DATA SEQUENCE DISKDLEKMM VKR 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 700 G HA2 0.000 nan 3.960 nan 0.000 0.244 700 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 700 G C 0.000 174.900 174.900 0.001 0.000 0.946 700 G CA 0.000 45.101 45.100 0.001 0.000 0.502 701 P HA -0.049 nan 4.420 nan 0.000 0.217 701 P C 1.966 179.262 177.300 -0.007 0.000 1.148 701 P CA 0.675 63.772 63.100 -0.005 0.000 0.828 701 P CB 0.263 31.956 31.700 -0.010 0.000 0.783 702 L N -0.279 120.937 121.223 -0.012 0.000 2.102 702 L HA -0.066 4.273 4.340 -0.002 0.000 0.202 702 L C 2.273 179.140 176.870 -0.005 0.000 1.076 702 L CA 2.055 56.884 54.840 -0.018 0.000 0.761 702 L CB -1.459 40.584 42.059 -0.028 0.000 0.921 702 L HN -0.035 nan 8.230 nan 0.000 0.444 703 S N -0.657 115.044 115.700 0.002 0.000 2.383 703 S HA -0.226 4.243 4.470 -0.002 0.000 0.229 703 S C 2.071 176.685 174.600 0.024 0.000 1.030 703 S CA 1.599 59.807 58.200 0.013 0.000 1.002 703 S CB -1.083 62.124 63.200 0.012 0.000 0.829 703 S HN 0.472 nan 8.310 nan 0.000 0.467 704 L N 1.149 122.385 121.223 0.021 0.000 1.994 704 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 704 L C 3.027 179.924 176.870 0.045 0.000 1.071 704 L CA 1.607 56.465 54.840 0.030 0.000 0.745 704 L CB -0.949 41.123 42.059 0.021 0.000 0.892 704 L HN 0.353 nan 8.230 nan 0.000 0.431 705 S N -0.570 115.151 115.700 0.035 0.000 2.368 705 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 705 S C 1.983 176.638 174.600 0.092 0.000 1.030 705 S CA 1.184 59.415 58.200 0.052 0.000 0.999 705 S CB -0.140 63.062 63.200 0.004 0.000 0.844 705 S HN 0.162 nan 8.310 nan 0.000 0.459 706 V N 1.667 121.615 119.914 0.056 0.000 2.307 706 V HA -0.159 3.959 4.120 -0.002 0.000 0.245 706 V C 2.219 178.409 176.094 0.160 0.000 1.045 706 V CA 2.036 64.383 62.300 0.079 0.000 1.024 706 V CB -0.685 31.155 31.823 0.028 0.000 0.651 706 V HN 0.429 nan 8.190 nan 0.000 0.449 707 D N 0.271 120.736 120.400 0.109 0.000 2.097 707 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 707 D C 2.131 178.501 176.300 0.117 0.000 0.989 707 D CA 1.576 55.636 54.000 0.100 0.000 0.827 707 D CB -0.171 40.667 40.800 0.064 0.000 0.966 707 D HN 0.348 nan 8.370 nan 0.000 0.456 708 A N -0.355 122.539 122.820 0.123 0.000 1.883 708 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 708 A C 2.238 179.911 177.584 0.148 0.000 1.186 708 A CA 1.449 53.555 52.037 0.114 0.000 0.624 708 A CB -1.326 17.738 19.000 0.107 0.000 0.822 708 A HN 0.410 nan 8.150 nan 0.000 0.444 709 F N 1.076 121.055 119.950 0.048 0.000 2.069 709 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 709 F C 2.765 178.610 175.800 0.075 0.000 1.113 709 F CA 2.984 61.029 58.000 0.074 0.000 1.214 709 F CB -0.412 38.639 39.000 0.086 0.000 0.978 709 F HN 0.265 nan 8.300 nan 0.000 0.474 710 K N 0.265 120.800 120.400 0.225 0.000 2.288 710 K HA 0.273 4.592 4.320 -0.002 0.000 0.201 710 K C 0.986 177.605 176.600 0.032 0.000 1.048 710 K CA 1.389 57.747 56.287 0.119 0.000 0.956 710 K CB -1.991 30.606 32.500 0.161 0.000 0.746 710 K HN 0.435 nan 8.250 nan 0.000 0.461 716 K N -0.692 119.625 120.400 -0.139 0.000 2.365 716 K HA -0.017 4.301 4.320 -0.002 0.000 0.199 716 K C 0.575 176.905 176.600 -0.449 0.000 1.045 716 K CA 1.097 57.146 56.287 -0.398 0.000 0.962 716 K CB -0.040 32.062 32.500 -0.664 0.000 0.759 716 K HN 0.313 nan 8.250 nan 0.000 0.469 717 W N 0.758 122.122 121.300 0.106 0.000 2.865 717 W HA 0.195 4.854 4.660 -0.001 0.000 0.300 717 W C 0.011 176.655 176.519 0.208 0.000 1.096 717 W CA -0.802 56.656 57.345 0.189 0.000 1.524 717 W CB 0.555 30.190 29.460 0.292 0.000 0.991 717 W HN -0.049 nan 8.180 nan 0.000 0.571 718 E N 1.584 121.976 120.200 0.321 0.000 2.376 718 E HA 0.104 4.453 4.350 -0.002 0.000 0.266 718 E C -1.137 175.619 176.600 0.261 0.000 1.009 718 E CA -0.051 56.496 56.400 0.246 0.000 0.902 718 E CB 0.174 29.951 29.700 0.130 0.000 0.972 718 E HN -0.029 nan 8.360 nan 0.000 0.439 719 F N 6.048 126.063 119.950 0.108 0.000 2.520 719 F HA 0.535 5.061 4.527 -0.002 0.000 0.322 719 F C -2.279 173.562 175.800 0.069 0.000 1.103 719 F CA -2.861 55.189 58.000 0.083 0.000 0.926 719 F CB 1.577 40.637 39.000 0.099 0.000 1.154 719 F HN 0.380 nan 8.300 nan 0.000 0.453 720 P HA 0.211 nan 4.420 nan 0.000 0.271 720 P C 0.505 177.644 177.300 -0.270 0.000 1.233 720 P CA 0.241 63.112 63.100 -0.382 0.000 0.764 720 P CB 0.616 32.085 31.700 -0.385 0.000 0.825 721 R N 3.988 124.468 120.500 -0.033 0.000 2.119 721 R HA -0.252 4.087 4.340 -0.002 0.000 0.246 721 R C 2.065 178.397 176.300 0.053 0.000 1.146 721 R CA 2.772 58.912 56.100 0.066 0.000 0.962 721 R CB -2.215 28.120 30.300 0.059 0.000 0.863 721 R HN 0.566 nan 8.270 nan 0.000 0.442 722 K N 0.158 120.551 120.400 -0.013 0.000 2.442 722 K HA -0.004 4.314 4.320 -0.002 0.000 0.198 722 K C 0.947 177.557 176.600 0.016 0.000 1.042 722 K CA 1.298 57.583 56.287 -0.002 0.000 0.958 722 K CB -0.584 31.899 32.500 -0.028 0.000 0.766 722 K HN 0.640 nan 8.250 nan 0.000 0.474 723 N N 0.104 118.805 118.700 0.003 0.000 2.268 723 N HA 0.258 4.997 4.740 -0.002 0.000 0.204 723 N C -0.799 174.987 175.510 0.459 0.000 1.124 723 N CA -0.141 52.997 53.050 0.147 0.000 0.838 723 N CB 0.257 38.715 38.487 -0.049 0.000 0.994 723 N HN 0.332 nan 8.380 nan 0.000 0.489 724 L N 0.452 121.912 121.223 0.395 0.000 2.341 724 L HA 0.559 4.898 4.340 -0.002 0.000 0.278 724 L C -1.081 175.922 176.870 0.220 0.000 1.005 724 L CA -0.781 54.283 54.840 0.373 0.000 0.818 724 L CB 1.886 44.168 42.059 0.372 0.000 1.259 724 L HN -0.267 nan 8.230 nan 0.000 0.418 725 V N 5.910 125.936 119.914 0.186 0.000 2.531 725 V HA 0.467 4.585 4.120 -0.002 0.000 0.301 725 V C -0.175 175.957 176.094 0.064 0.000 1.034 725 V CA -0.655 61.711 62.300 0.109 0.000 0.865 725 V CB 1.754 33.633 31.823 0.093 0.000 0.995 725 V HN 0.590 nan 8.190 nan 0.000 0.424 726 L N 3.904 125.152 121.223 0.042 0.000 2.334 726 L HA 0.819 5.158 4.340 -0.002 0.000 0.277 726 L C 0.944 177.814 176.870 0.000 0.000 1.075 726 L CA 0.087 54.939 54.840 0.021 0.000 0.804 726 L CB 1.401 43.475 42.059 0.025 0.000 1.174 726 L HN 0.808 nan 8.230 nan 0.000 0.438 727 G N 1.798 110.591 108.800 -0.012 0.000 3.302 727 G HA2 0.285 4.244 3.960 -0.002 0.000 0.170 727 G HA3 0.285 4.244 3.960 -0.002 0.000 0.170 727 G C -0.875 174.016 174.900 -0.014 0.000 1.119 727 G CA -0.532 44.556 45.100 -0.021 0.000 0.826 727 G HN 0.597 nan 8.290 nan 0.000 0.646 728 K N 0.213 120.603 120.400 -0.017 0.000 2.258 728 K HA 0.345 4.663 4.320 -0.002 0.000 0.264 728 K C -0.534 176.067 176.600 0.002 0.000 1.007 728 K CA 0.004 56.287 56.287 -0.006 0.000 0.941 728 K CB 0.548 33.046 32.500 -0.004 0.000 0.966 728 K HN 0.177 nan 8.250 nan 0.000 0.480 729 T N 3.021 117.577 114.554 0.004 0.000 2.888 729 T HA 0.101 4.450 4.350 -0.002 0.000 0.301 729 T C 1.034 175.743 174.700 0.015 0.000 1.001 729 T CA -0.255 61.848 62.100 0.005 0.000 1.147 729 T CB 0.309 69.176 68.868 -0.001 0.000 0.931 729 T HN 0.534 nan 8.240 nan 0.000 0.541 730 L N 2.343 123.578 121.223 0.021 0.000 2.590 730 L HA 0.402 4.740 4.340 -0.002 0.000 0.227 730 L C 1.252 178.130 176.870 0.014 0.000 1.099 730 L CA -0.075 54.786 54.840 0.035 0.000 0.872 730 L CB 0.109 42.208 42.059 0.067 0.000 1.088 730 L HN 0.879 nan 8.230 nan 0.000 0.479 731 G N -0.083 108.713 108.800 -0.006 0.000 2.350 731 G HA2 0.092 4.051 3.960 -0.002 0.000 0.305 731 G HA3 0.092 4.051 3.960 -0.002 0.000 0.305 731 G C -1.608 173.263 174.900 -0.050 0.000 1.479 731 G CA -0.834 44.252 45.100 -0.023 0.000 0.949 731 G HN -0.061 nan 8.290 nan 0.000 0.651 732 E N -0.436 119.727 120.200 -0.061 0.000 2.222 732 E HA 0.592 4.941 4.350 -0.002 0.000 0.267 732 E C 0.564 177.093 176.600 -0.118 0.000 0.884 732 E CA -0.523 55.822 56.400 -0.092 0.000 0.764 732 E CB 2.355 32.015 29.700 -0.068 0.000 1.169 732 E HN 0.745 nan 8.360 nan 0.000 0.413 733 G N 0.858 109.543 108.800 -0.192 0.000 2.641 733 G HA2 0.323 4.282 3.960 -0.002 0.000 0.239 733 G HA3 0.323 4.282 3.960 -0.002 0.000 0.239 733 G C 0.815 175.611 174.900 -0.174 0.000 1.402 733 G CA 0.349 45.322 45.100 -0.212 0.000 1.046 733 G HN 0.570 nan 8.290 nan 0.000 0.565 734 E N -1.021 119.100 120.200 -0.132 0.000 2.152 734 E HA 0.076 4.425 4.350 -0.002 0.000 0.192 734 E C 1.753 178.393 176.600 0.065 0.000 0.983 734 E CA 1.862 58.257 56.400 -0.008 0.000 0.818 734 E CB -0.525 29.210 29.700 0.060 0.000 0.758 734 E HN 0.754 nan 8.360 nan 0.000 0.467 735 F N -2.767 117.158 119.950 -0.041 0.000 2.819 735 F HA 0.581 5.107 4.527 -0.002 0.000 0.325 735 F C 1.108 176.889 175.800 -0.032 0.000 1.041 735 F CA -0.002 57.975 58.000 -0.037 0.000 1.184 735 F CB 0.469 39.443 39.000 -0.043 0.000 1.019 735 F HN 0.211 nan 8.300 nan 0.000 0.590 736 G N 1.356 109.692 108.800 -0.773 0.000 2.568 736 G HA2 0.518 4.477 3.960 -0.002 0.000 0.313 736 G HA3 0.518 4.477 3.960 -0.002 0.000 0.313 736 G C -1.872 172.862 174.900 -0.278 0.000 1.227 736 G CA -0.948 43.873 45.100 -0.465 0.000 0.979 736 G HN 0.242 nan 8.290 nan 0.000 0.486 737 K N -0.097 120.206 120.400 -0.161 0.000 2.324 737 K HA 0.617 4.936 4.320 -0.002 0.000 0.253 737 K C -1.531 175.018 176.600 -0.085 0.000 0.932 737 K CA -0.575 55.648 56.287 -0.108 0.000 0.799 737 K CB 2.397 34.860 32.500 -0.062 0.000 1.154 737 K HN 0.233 nan 8.250 nan 0.000 0.425 738 V N 4.575 124.450 119.914 -0.066 0.000 2.417 738 V HA 0.327 4.446 4.120 -0.002 0.000 0.291 738 V C -0.179 175.912 176.094 -0.005 0.000 1.024 738 V CA -0.800 61.480 62.300 -0.033 0.000 0.861 738 V CB 1.403 33.209 31.823 -0.029 0.000 0.985 738 V HN 0.635 nan 8.190 nan 0.000 0.436 739 V N 2.248 122.165 119.914 0.006 0.000 2.769 739 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 739 V C -0.118 175.989 176.094 0.023 0.000 1.058 739 V CA -1.116 61.191 62.300 0.012 0.000 0.952 739 V CB 1.616 33.441 31.823 0.004 0.000 1.019 739 V HN 0.790 nan 8.190 nan 0.000 0.445 740 K N 1.615 122.021 120.400 0.010 0.000 2.295 740 K HA 0.706 5.024 4.320 -0.002 0.000 0.270 740 K C -0.165 176.405 176.600 -0.051 0.000 1.011 740 K CA 0.381 56.646 56.287 -0.037 0.000 0.953 740 K CB 1.138 33.582 32.500 -0.094 0.000 0.956 740 K HN 1.225 nan 8.250 nan 0.000 0.477 741 A N 1.561 124.336 122.820 -0.075 0.000 2.588 741 A HA 0.578 4.897 4.320 -0.002 0.000 0.290 741 A C -1.260 176.297 177.584 -0.046 0.000 1.136 741 A CA -0.619 51.398 52.037 -0.034 0.000 0.681 741 A CB 2.069 21.072 19.000 0.005 0.000 1.282 741 A HN 0.576 nan 8.150 nan 0.000 0.421 742 T N -0.591 113.978 114.554 0.024 0.000 2.952 742 T HA 0.688 5.037 4.350 -0.002 0.000 0.305 742 T C -1.134 173.694 174.700 0.214 0.000 1.064 742 T CA 0.351 62.505 62.100 0.091 0.000 1.008 742 T CB 1.231 70.141 68.868 0.071 0.000 1.078 742 T HN 2.005 nan 8.240 nan 0.000 0.459 743 A N 3.721 126.657 122.820 0.193 0.000 2.343 743 A HA 0.760 5.079 4.320 -0.002 0.000 0.316 743 A C -1.201 176.516 177.584 0.222 0.000 1.104 743 A CA -0.631 51.510 52.037 0.173 0.000 0.768 743 A CB 0.765 19.602 19.000 -0.272 0.000 1.213 743 A HN 0.819 nan 8.150 nan 0.000 0.456 744 F N 2.895 122.945 119.950 0.167 0.000 2.411 744 F HA 0.491 5.017 4.527 -0.003 0.000 0.355 744 F C 0.857 176.735 175.800 0.130 0.000 1.117 744 F CA 0.613 58.514 58.000 -0.165 0.000 1.139 744 F CB 0.328 39.092 39.000 -0.394 0.000 1.120 744 F HN 0.918 nan 8.300 nan 0.000 0.493 745 H N 3.858 122.533 119.070 -0.659 0.000 2.819 745 H HA -0.207 4.348 4.556 -0.002 0.000 0.315 745 H C -1.358 173.947 175.328 -0.038 0.000 1.242 745 H CA 0.171 55.951 56.048 -0.446 0.000 1.157 745 H CB -1.465 28.023 29.762 -0.458 0.000 1.451 745 H HN 0.623 nan 8.280 nan 0.000 0.430 746 L N 1.981 123.121 121.223 -0.139 0.000 2.278 746 L HA 0.273 4.612 4.340 -0.002 0.000 0.287 746 L C 0.188 176.917 176.870 -0.236 0.000 1.072 746 L CA -0.201 54.567 54.840 -0.121 0.000 0.819 746 L CB 0.459 42.306 42.059 -0.354 0.000 1.176 746 L HN 0.349 nan 8.230 nan 0.000 0.435 747 K N 4.933 125.229 120.400 -0.174 0.000 3.730 747 K HA -0.243 4.075 4.320 -0.002 0.000 0.276 747 K C 0.930 177.416 176.600 -0.190 0.000 0.904 747 K CA 0.798 56.992 56.287 -0.156 0.000 0.741 747 K CB -2.103 30.357 32.500 -0.068 0.000 1.542 747 K HN 1.255 nan 8.250 nan 0.000 0.446 748 G N -0.048 108.584 108.800 -0.280 0.000 2.212 748 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.266 748 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.266 748 G C 0.063 174.887 174.900 -0.126 0.000 0.978 748 G CA 0.674 45.669 45.100 -0.176 0.000 0.632 748 G HN 0.496 nan 8.290 nan 0.000 0.537 749 R N 0.847 121.246 120.500 -0.168 0.000 2.234 749 R HA 0.650 4.989 4.340 -0.002 0.000 0.324 749 R C 0.678 176.915 176.300 -0.106 0.000 1.054 749 R CA 0.186 56.210 56.100 -0.125 0.000 0.912 749 R CB 1.191 31.398 30.300 -0.156 0.000 1.030 749 R HN 0.489 nan 8.270 nan 0.000 0.455 750 A N 2.716 125.493 122.820 -0.070 0.000 2.407 750 A HA 0.576 4.894 4.320 -0.002 0.000 0.248 750 A C 0.954 178.425 177.584 -0.187 0.000 1.082 750 A CA 0.556 52.529 52.037 -0.107 0.000 0.785 750 A CB 0.019 18.975 19.000 -0.073 0.000 1.020 750 A HN 0.910 nan 8.150 nan 0.000 0.489 751 G N 0.036 108.619 108.800 -0.362 0.000 2.645 751 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.239 751 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.239 751 G C -0.364 174.316 174.900 -0.367 0.000 1.331 751 G CA 0.145 45.069 45.100 -0.292 0.000 0.890 751 G HN 1.040 nan 8.290 nan 0.000 0.572 752 Y N 0.555 120.865 120.300 0.016 0.000 2.304 752 Y HA 0.563 5.112 4.550 -0.002 0.000 0.327 752 Y C 1.233 177.114 175.900 -0.031 0.000 1.209 752 Y CA 0.599 58.730 58.100 0.051 0.000 1.299 752 Y CB 1.780 40.306 38.460 0.110 0.000 1.249 752 Y HN 0.545 nan 8.280 nan 0.000 0.519 753 T N 1.779 116.391 114.554 0.096 0.000 2.841 753 T HA 0.243 4.591 4.350 -0.002 0.000 0.285 753 T C -0.456 174.237 174.700 -0.011 0.000 0.991 753 T CA -0.932 61.159 62.100 -0.016 0.000 0.966 753 T CB 0.906 69.677 68.868 -0.162 0.000 0.962 753 T HN 0.487 nan 8.240 nan 0.000 0.438 754 T N 3.595 118.130 114.554 -0.032 0.000 2.834 754 T HA 0.478 4.827 4.350 -0.002 0.000 0.298 754 T C 0.470 175.138 174.700 -0.054 0.000 0.966 754 T CA -0.403 61.633 62.100 -0.107 0.000 1.141 754 T CB 0.138 68.877 68.868 -0.215 0.000 0.905 754 T HN 0.604 nan 8.240 nan 0.000 0.535 755 V N -0.042 119.841 119.914 -0.053 0.000 3.160 755 V HA 1.016 5.135 4.120 -0.002 0.000 0.310 755 V C -0.544 175.605 176.094 0.091 0.000 1.181 755 V CA -1.627 60.726 62.300 0.089 0.000 1.047 755 V CB 1.705 33.563 31.823 0.059 0.000 1.068 755 V HN 0.966 nan 8.190 nan 0.000 0.441 756 A N 0.915 123.841 122.820 0.178 0.000 2.325 756 A HA 0.917 5.236 4.320 -0.002 0.000 0.333 756 A C -0.777 176.854 177.584 0.079 0.000 1.155 756 A CA -0.769 51.354 52.037 0.142 0.000 0.814 756 A CB 1.741 20.853 19.000 0.187 0.000 1.206 756 A HN 1.419 nan 8.150 nan 0.000 0.482 757 V N 2.860 122.802 119.914 0.047 0.000 2.483 757 V HA 0.318 4.437 4.120 -0.002 0.000 0.297 757 V C -0.185 175.913 176.094 0.005 0.000 1.027 757 V CA -0.717 61.597 62.300 0.024 0.000 0.855 757 V CB 1.758 33.594 31.823 0.022 0.000 0.995 757 V HN 0.886 nan 8.190 nan 0.000 0.424 758 K N 6.334 126.729 120.400 -0.007 0.000 2.172 758 K HA 0.755 5.074 4.320 -0.002 0.000 0.276 758 K C -0.475 176.111 176.600 -0.023 0.000 1.013 758 K CA -0.319 55.952 56.287 -0.027 0.000 0.913 758 K CB 1.632 34.119 32.500 -0.022 0.000 1.055 758 K HN 0.814 nan 8.250 nan 0.000 0.461 759 M N 0.785 120.369 119.600 -0.028 0.000 2.716 759 M HA 0.442 4.921 4.480 -0.002 0.000 0.278 759 M C -1.105 175.192 176.300 -0.005 0.000 1.281 759 M CA -1.116 54.177 55.300 -0.011 0.000 0.814 759 M CB 0.952 33.548 32.600 -0.006 0.000 1.719 759 M HN 0.234 nan 8.290 nan 0.000 0.457 760 L N 2.130 123.361 121.223 0.014 0.000 2.426 760 L HA 0.325 4.664 4.340 -0.002 0.000 0.271 760 L C 0.269 177.143 176.870 0.006 0.000 1.169 760 L CA -0.291 54.565 54.840 0.027 0.000 0.836 760 L CB 0.554 42.631 42.059 0.029 0.000 1.112 760 L HN 0.674 nan 8.230 nan 0.000 0.465 761 K N 0.942 121.344 120.400 0.003 0.000 2.132 761 K HA 0.131 4.450 4.320 -0.002 0.000 0.240 761 K C -0.125 176.477 176.600 0.004 0.000 1.036 761 K CA -0.720 55.565 56.287 -0.004 0.000 0.888 761 K CB 0.226 32.721 32.500 -0.008 0.000 1.071 761 K HN 0.352 nan 8.250 nan 0.000 0.502 762 E N 2.013 122.214 120.200 0.002 0.000 2.529 762 E HA -0.067 4.281 4.350 -0.002 0.000 0.259 762 E C -0.238 176.366 176.600 0.007 0.000 0.966 762 E CA -0.076 56.327 56.400 0.004 0.000 0.937 762 E CB -0.378 29.323 29.700 0.002 0.000 0.923 762 E HN 0.693 nan 8.360 nan 0.000 0.468 763 N N -1.342 117.363 118.700 0.008 0.000 2.783 763 N HA -0.178 4.561 4.740 -0.002 0.000 0.247 763 N C -0.232 175.285 175.510 0.012 0.000 1.089 763 N CA 0.816 53.871 53.050 0.008 0.000 0.690 763 N CB -1.807 36.684 38.487 0.007 0.000 0.991 763 N HN 0.795 nan 8.380 nan 0.000 0.552 764 A N 0.250 123.078 122.820 0.014 0.000 2.498 764 A HA 0.444 4.763 4.320 -0.002 0.000 0.239 764 A C 1.057 178.649 177.584 0.014 0.000 1.068 764 A CA 0.533 52.583 52.037 0.021 0.000 0.766 764 A CB 0.326 19.341 19.000 0.026 0.000 1.003 764 A HN 0.602 nan 8.150 nan 0.000 0.497 765 S N 2.074 117.783 115.700 0.015 0.000 2.713 765 S HA 0.579 5.047 4.470 -0.002 0.000 0.283 765 S C -2.010 172.587 174.600 -0.005 0.000 1.161 765 S CA -1.132 57.071 58.200 0.005 0.000 0.999 765 S CB 0.994 64.198 63.200 0.006 0.000 1.039 765 S HN 0.395 nan 8.310 nan 0.000 0.548 766 P HA -0.093 nan 4.420 nan 0.000 0.216 766 P C 1.721 178.997 177.300 -0.041 0.000 1.153 766 P CA 1.355 64.440 63.100 -0.024 0.000 0.858 766 P CB -0.152 31.536 31.700 -0.021 0.000 0.789 767 S N -0.820 114.857 115.700 -0.038 0.000 2.370 767 S HA -0.229 4.240 4.470 -0.002 0.000 0.226 767 S C 1.825 176.375 174.600 -0.083 0.000 1.033 767 S CA 1.565 59.730 58.200 -0.059 0.000 1.011 767 S CB -0.639 62.537 63.200 -0.041 0.000 0.852 767 S HN 0.211 nan 8.310 nan 0.000 0.457 768 E N 0.097 120.279 120.200 -0.030 0.000 2.072 768 E HA -0.067 4.281 4.350 -0.002 0.000 0.190 768 E C 2.048 178.632 176.600 -0.027 0.000 0.982 768 E CA 0.991 57.400 56.400 0.015 0.000 0.803 768 E CB -0.245 29.522 29.700 0.111 0.000 0.755 768 E HN 0.371 nan 8.360 nan 0.000 0.453 769 L N 1.644 122.848 121.223 -0.031 0.000 2.012 769 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 769 L C 2.339 179.137 176.870 -0.120 0.000 1.073 769 L CA 1.861 56.666 54.840 -0.058 0.000 0.748 769 L CB -0.368 41.661 42.059 -0.051 0.000 0.891 769 L HN -0.055 nan 8.230 nan 0.000 0.431 770 R N -0.701 119.720 120.500 -0.132 0.000 2.081 770 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 770 R C 1.940 178.100 176.300 -0.233 0.000 1.131 770 R CA 1.883 57.889 56.100 -0.156 0.000 0.960 770 R CB -0.431 29.791 30.300 -0.129 0.000 0.856 770 R HN 0.405 nan 8.270 nan 0.000 0.436 771 D N 0.658 120.846 120.400 -0.354 0.000 2.123 771 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 771 D C 1.808 177.699 176.300 -0.681 0.000 0.992 771 D CA 1.007 54.599 54.000 -0.680 0.000 0.833 771 D CB -0.161 39.944 40.800 -1.159 0.000 0.954 771 D HN 0.205 nan 8.370 nan 0.000 0.455 772 L N 0.247 121.248 121.223 -0.371 0.000 2.109 772 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 772 L C 2.122 178.966 176.870 -0.042 0.000 1.086 772 L CA 1.141 55.968 54.840 -0.020 0.000 0.760 772 L CB -0.272 41.857 42.059 0.116 0.000 0.910 772 L HN 0.004 nan 8.230 nan 0.000 0.437 773 L N -1.694 119.456 121.223 -0.121 0.000 2.141 773 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 773 L C 2.617 179.471 176.870 -0.027 0.000 1.094 773 L CA 1.152 55.929 54.840 -0.105 0.000 0.763 773 L CB -0.666 41.263 42.059 -0.217 0.000 0.908 773 L HN 0.257 nan 8.230 nan 0.000 0.437 774 S N -0.074 115.570 115.700 -0.094 0.000 2.338 774 S HA -0.257 4.212 4.470 -0.002 0.000 0.218 774 S C 1.942 176.517 174.600 -0.041 0.000 1.032 774 S CA 1.726 59.871 58.200 -0.092 0.000 0.999 774 S CB -0.110 62.995 63.200 -0.158 0.000 0.905 774 S HN 0.498 nan 8.310 nan 0.000 0.439 775 E N -0.237 119.953 120.200 -0.017 0.000 2.108 775 E HA -0.249 4.100 4.350 -0.002 0.000 0.203 775 E C 1.837 178.501 176.600 0.108 0.000 1.022 775 E CA 1.769 58.228 56.400 0.098 0.000 0.823 775 E CB -0.461 29.363 29.700 0.205 0.000 0.744 775 E HN 0.527 nan 8.360 nan 0.000 0.456 776 F N 2.456 122.361 119.950 -0.076 0.000 2.069 776 F HA -0.243 4.283 4.527 -0.002 0.000 0.298 776 F C 2.104 177.802 175.800 -0.169 0.000 1.113 776 F CA 2.104 60.031 58.000 -0.121 0.000 1.214 776 F CB -1.011 37.948 39.000 -0.068 0.000 0.978 776 F HN 0.169 nan 8.300 nan 0.000 0.474 777 N N 0.358 118.944 118.700 -0.189 0.000 2.223 777 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 777 N C 1.805 177.167 175.510 -0.247 0.000 1.016 777 N CA 1.652 54.524 53.050 -0.297 0.000 0.863 777 N CB -0.058 38.335 38.487 -0.157 0.000 0.983 777 N HN 0.286 nan 8.380 nan 0.000 0.429 778 V N 1.617 121.423 119.914 -0.180 0.000 2.302 778 V HA -0.134 3.985 4.120 -0.002 0.000 0.243 778 V C 2.553 178.450 176.094 -0.329 0.000 1.036 778 V CA 0.939 63.117 62.300 -0.203 0.000 1.020 778 V CB -0.469 31.282 31.823 -0.121 0.000 0.657 778 V HN 0.256 nan 8.190 nan 0.000 0.453 779 L N -0.263 120.742 121.223 -0.363 0.000 2.187 779 L HA -0.227 4.112 4.340 -0.002 0.000 0.213 779 L C 2.518 179.139 176.870 -0.415 0.000 1.100 779 L CA 1.558 56.153 54.840 -0.408 0.000 0.765 779 L CB -0.634 41.257 42.059 -0.280 0.000 0.904 779 L HN 0.338 nan 8.230 nan 0.000 0.437 780 K N -0.158 119.936 120.400 -0.511 0.000 2.147 780 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 780 K C 1.855 178.370 176.600 -0.142 0.000 1.049 780 K CA 1.273 57.245 56.287 -0.525 0.000 0.936 780 K CB -0.078 32.085 32.500 -0.561 0.000 0.722 780 K HN 0.438 nan 8.250 nan 0.000 0.446 781 Q N -0.096 119.618 119.800 -0.144 0.000 2.360 781 Q HA 0.108 4.447 4.340 -0.002 0.000 0.202 781 Q C -0.497 175.503 176.000 0.000 0.000 0.915 781 Q CA -0.027 55.747 55.803 -0.049 0.000 0.943 781 Q CB 1.039 29.730 28.738 -0.079 0.000 1.064 781 Q HN -0.045 nan 8.270 nan 0.000 0.511 782 V N 1.502 121.399 119.914 -0.027 0.000 2.604 782 V HA 0.399 4.518 4.120 -0.002 0.000 0.305 782 V C -0.748 175.382 176.094 0.060 0.000 1.043 782 V CA -0.749 61.582 62.300 0.052 0.000 0.888 782 V CB 1.969 33.719 31.823 -0.123 0.000 0.995 782 V HN 0.198 nan 8.190 nan 0.000 0.429 783 N N 3.599 122.375 118.700 0.128 0.000 2.616 783 N HA 0.302 5.041 4.740 -0.002 0.000 0.281 783 N C -1.925 173.437 175.510 -0.247 0.000 1.145 783 N CA -0.351 52.685 53.050 -0.024 0.000 0.919 783 N CB 1.307 39.807 38.487 0.021 0.000 1.509 783 N HN 0.911 nan 8.380 nan 0.000 0.537 784 H N 3.593 122.441 119.070 -0.371 0.000 3.140 784 H HA 0.222 4.777 4.556 -0.002 0.000 0.336 784 H C -2.483 172.663 175.328 -0.302 0.000 1.142 784 H CA -0.687 55.056 56.048 -0.509 0.000 1.308 784 H CB 2.321 31.558 29.762 -0.875 0.000 1.970 784 H HN 0.289 nan 8.280 nan 0.000 0.521 785 P HA 0.004 nan 4.420 nan 0.000 0.234 785 P C 0.468 177.471 177.300 -0.496 0.000 1.167 785 P CA 0.973 63.749 63.100 -0.541 0.000 0.763 785 P CB 0.097 31.425 31.700 -0.621 0.000 0.835 786 H N -1.596 117.565 119.070 0.152 0.000 2.486 786 H HA 0.325 4.880 4.556 -0.002 0.000 0.284 786 H C -0.117 175.304 175.328 0.155 0.000 1.103 786 H CA -0.201 55.950 56.048 0.173 0.000 1.089 786 H CB 0.690 30.540 29.762 0.145 0.000 1.603 786 H HN -0.049 nan 8.280 nan 0.000 0.557 787 V N 1.792 121.838 119.914 0.220 0.000 2.495 787 V HA 0.135 4.253 4.120 -0.002 0.000 0.298 787 V C 0.424 176.585 176.094 0.113 0.000 1.031 787 V CA -1.012 61.411 62.300 0.204 0.000 0.871 787 V CB 2.546 34.490 31.823 0.201 0.000 0.988 787 V HN 0.059 nan 8.190 nan 0.000 0.432 788 I N 4.386 125.047 120.570 0.151 0.000 2.845 788 I HA 0.027 4.196 4.170 -0.002 0.000 0.296 788 I C 0.523 176.615 176.117 -0.041 0.000 1.216 788 I CA 0.759 62.093 61.300 0.058 0.000 1.438 788 I CB 0.210 38.271 38.000 0.102 0.000 1.342 788 I HN 0.654 nan 8.210 nan 0.000 0.577 789 K N 6.956 127.277 120.400 -0.131 0.000 2.156 789 K HA 0.425 4.743 4.320 -0.002 0.000 0.271 789 K C -1.186 175.177 176.600 -0.394 0.000 0.995 789 K CA -0.871 55.272 56.287 -0.239 0.000 0.890 789 K CB 1.059 33.401 32.500 -0.262 0.000 1.073 789 K HN 0.574 nan 8.250 nan 0.000 0.454 790 L N 4.602 125.641 121.223 -0.307 0.000 2.289 790 L HA 0.255 4.594 4.340 -0.002 0.000 0.285 790 L C -0.685 176.107 176.870 -0.131 0.000 1.049 790 L CA 0.185 54.867 54.840 -0.263 0.000 0.804 790 L CB 0.794 42.681 42.059 -0.287 0.000 1.195 790 L HN 0.744 nan 8.230 nan 0.000 0.428 791 Y N 3.602 124.008 120.300 0.177 0.000 2.535 791 Y HA 0.648 5.197 4.550 -0.002 0.000 0.266 791 Y C 1.216 177.335 175.900 0.365 0.000 1.088 791 Y CA -0.053 58.195 58.100 0.248 0.000 1.285 791 Y CB 0.331 38.813 38.460 0.036 0.000 1.166 791 Y HN 0.712 nan 8.280 nan 0.000 0.525 792 G N -0.775 108.297 108.800 0.452 0.000 2.325 792 G HA2 0.616 4.575 3.960 -0.002 0.000 0.295 792 G HA3 0.616 4.575 3.960 -0.002 0.000 0.295 792 G C -1.894 173.150 174.900 0.239 0.000 1.274 792 G CA -0.190 45.192 45.100 0.470 0.000 0.857 792 G HN 0.288 nan 8.290 nan 0.000 0.499 793 A N -1.829 121.129 122.820 0.230 0.000 2.606 793 A HA 0.672 4.991 4.320 -0.002 0.000 0.293 793 A C -1.168 176.511 177.584 0.158 0.000 1.082 793 A CA -0.249 51.809 52.037 0.034 0.000 0.685 793 A CB 1.206 20.032 19.000 -0.289 0.000 1.284 793 A HN 1.669 nan 8.150 nan 0.000 0.408 794 C N 2.076 121.443 119.300 0.110 0.000 2.291 794 C HA 0.600 5.059 4.460 -0.002 0.000 0.322 794 C C 1.330 176.388 174.990 0.113 0.000 1.205 794 C CA 0.105 59.204 59.018 0.135 0.000 1.495 794 C CB -0.187 27.640 27.740 0.146 0.000 2.127 794 C HN 0.967 nan 8.230 nan 0.000 0.452 795 S N 0.255 116.039 115.700 0.141 0.000 2.629 795 S HA 0.152 4.621 4.470 -0.002 0.000 0.236 795 S C 1.156 175.841 174.600 0.141 0.000 1.010 795 S CA 0.593 58.914 58.200 0.200 0.000 0.981 795 S CB 0.123 63.559 63.200 0.393 0.000 0.919 795 S HN 0.822 nan 8.310 nan 0.000 0.514 796 Q N 0.769 120.624 119.800 0.092 0.000 2.349 796 Q HA 0.367 4.706 4.340 -0.002 0.000 0.209 796 Q C 1.183 177.215 176.000 0.053 0.000 0.920 796 Q CA 1.143 56.983 55.803 0.062 0.000 0.901 796 Q CB -0.843 27.919 28.738 0.040 0.000 1.021 796 Q HN 0.946 nan 8.270 nan 0.000 0.519 797 D N -1.757 118.674 120.400 0.051 0.000 3.216 797 D HA 0.523 5.162 4.640 -0.002 0.000 0.348 797 D C 0.315 176.639 176.300 0.040 0.000 1.407 797 D CA 0.634 54.658 54.000 0.040 0.000 0.744 797 D CB 0.052 40.868 40.800 0.027 0.000 1.264 797 D HN 1.011 nan 8.370 nan 0.000 0.543 798 G N 0.027 108.856 108.800 0.048 0.000 2.341 798 G HA2 0.604 4.563 3.960 -0.002 0.000 0.299 798 G HA3 0.604 4.563 3.960 -0.002 0.000 0.299 798 G C -2.739 172.188 174.900 0.045 0.000 1.274 798 G CA -0.387 44.738 45.100 0.042 0.000 0.853 798 G HN 0.254 nan 8.290 nan 0.000 0.493 799 P HA 0.417 nan 4.420 nan 0.000 0.269 799 P C -0.241 177.079 177.300 0.034 0.000 1.215 799 P CA -0.535 62.583 63.100 0.030 0.000 0.780 799 P CB 0.581 32.294 31.700 0.022 0.000 0.898 800 L N 2.895 124.130 121.223 0.021 0.000 2.455 800 L HA 0.223 4.562 4.340 -0.002 0.000 0.272 800 L C -0.887 175.973 176.870 -0.017 0.000 1.174 800 L CA 0.667 55.510 54.840 0.005 0.000 0.869 800 L CB -0.498 41.534 42.059 -0.044 0.000 1.130 800 L HN 0.178 nan 8.230 nan 0.000 0.474 801 L N 6.358 127.564 121.223 -0.028 0.000 2.431 801 L HA 0.506 4.845 4.340 -0.002 0.000 0.266 801 L C -1.047 175.766 176.870 -0.095 0.000 0.978 801 L CA -0.710 54.112 54.840 -0.031 0.000 0.822 801 L CB 1.828 43.898 42.059 0.020 0.000 1.310 801 L HN 0.493 nan 8.230 nan 0.000 0.409 802 L N 4.070 125.233 121.223 -0.100 0.000 2.307 802 L HA 0.595 4.934 4.340 -0.002 0.000 0.284 802 L C -0.579 176.267 176.870 -0.039 0.000 1.023 802 L CA -0.555 54.206 54.840 -0.133 0.000 0.810 802 L CB 2.112 44.091 42.059 -0.133 0.000 1.231 802 L HN 0.481 nan 8.230 nan 0.000 0.423 803 I N 4.355 124.918 120.570 -0.011 0.000 2.328 803 I HA 0.405 4.574 4.170 -0.002 0.000 0.287 803 I C 0.016 176.181 176.117 0.080 0.000 1.012 803 I CA -0.687 60.636 61.300 0.038 0.000 1.195 803 I CB 1.640 39.638 38.000 -0.004 0.000 1.350 803 I HN 0.380 nan 8.210 nan 0.000 0.464 804 V N 1.820 121.778 119.914 0.074 0.000 3.113 804 V HA 0.516 4.634 4.120 -0.002 0.000 0.316 804 V C -0.013 176.124 176.094 0.072 0.000 1.125 804 V CA -0.976 61.310 62.300 -0.024 0.000 1.026 804 V CB 1.777 33.582 31.823 -0.031 0.000 1.080 804 V HN 0.790 nan 8.190 nan 0.000 0.444 805 E N 0.869 120.995 120.200 -0.125 0.000 2.608 805 E HA -0.060 4.289 4.350 -0.002 0.000 0.259 805 E C -1.312 175.387 176.600 0.165 0.000 0.951 805 E CA 0.008 56.463 56.400 0.091 0.000 0.945 805 E CB 0.213 29.874 29.700 -0.066 0.000 0.916 805 E HN 0.754 nan 8.360 nan 0.000 0.477 806 Y N 3.788 124.146 120.300 0.096 0.000 2.436 806 Y HA 0.358 4.907 4.550 -0.002 0.000 0.343 806 Y C -0.518 175.386 175.900 0.007 0.000 1.008 806 Y CA -0.680 57.443 58.100 0.038 0.000 1.241 806 Y CB 0.585 39.063 38.460 0.030 0.000 1.153 806 Y HN 0.486 nan 8.280 nan 0.000 0.521 807 A N 7.118 129.627 122.820 -0.519 0.000 2.252 807 A HA 0.302 4.620 4.320 -0.002 0.000 0.309 807 A C 0.921 177.933 177.584 -0.953 0.000 1.285 807 A CA -0.561 51.155 52.037 -0.536 0.000 0.900 807 A CB 0.191 19.032 19.000 -0.265 0.000 1.157 807 A HN 0.981 nan 8.150 nan 0.000 0.536 808 K N 1.553 121.403 120.400 -0.918 0.000 2.283 808 K HA -0.111 4.207 4.320 -0.002 0.000 0.202 808 K C 0.007 176.224 176.600 -0.639 0.000 1.048 808 K CA 1.718 57.471 56.287 -0.891 0.000 0.948 808 K CB -0.302 31.866 32.500 -0.554 0.000 0.742 808 K HN 0.642 nan 8.250 nan 0.000 0.458 809 Y N 1.215 121.402 120.300 -0.188 0.000 2.457 809 Y HA 0.273 4.822 4.550 -0.002 0.000 0.263 809 Y C 1.396 177.279 175.900 -0.029 0.000 1.164 809 Y CA 0.087 58.164 58.100 -0.038 0.000 1.274 809 Y CB 0.199 38.644 38.460 -0.026 0.000 1.097 809 Y HN 0.369 nan 8.280 nan 0.000 0.523 810 G N 0.525 109.298 108.800 -0.045 0.000 2.569 810 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.259 810 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.259 810 G C 0.122 175.011 174.900 -0.017 0.000 1.263 810 G CA -0.233 44.854 45.100 -0.023 0.000 0.928 810 G HN 0.629 nan 8.290 nan 0.000 0.572 811 S N -0.467 115.239 115.700 0.011 0.000 2.585 811 S HA 0.439 4.908 4.470 -0.002 0.000 0.273 811 S C 1.501 176.121 174.600 0.033 0.000 1.339 811 S CA 0.376 58.576 58.200 -0.000 0.000 1.028 811 S CB 1.610 64.814 63.200 0.005 0.000 0.906 811 S HN 1.906 nan 8.310 nan 0.000 0.528 812 L N 2.047 123.264 121.223 -0.010 0.000 2.083 812 L HA 0.017 4.356 4.340 -0.002 0.000 0.209 812 L C 2.706 179.644 176.870 0.114 0.000 1.083 812 L CA 1.754 56.599 54.840 0.008 0.000 0.752 812 L CB -0.865 41.160 42.059 -0.057 0.000 0.899 812 L HN 0.934 nan 8.230 nan 0.000 0.433 813 R N -0.608 119.945 120.500 0.089 0.000 2.097 813 R HA -0.184 4.155 4.340 -0.002 0.000 0.236 813 R C 2.197 178.562 176.300 0.107 0.000 1.135 813 R CA 1.823 57.986 56.100 0.105 0.000 0.934 813 R CB -1.058 29.298 30.300 0.093 0.000 0.846 813 R HN 0.559 nan 8.270 nan 0.000 0.431 814 G N 0.013 108.873 108.800 0.101 0.000 2.440 814 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.218 814 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.218 814 G C 1.298 176.266 174.900 0.114 0.000 1.154 814 G CA 0.797 45.953 45.100 0.094 0.000 0.767 814 G HN 0.412 nan 8.290 nan 0.000 0.552 815 F N 1.051 120.999 119.950 -0.003 0.000 2.095 815 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 815 F C 2.447 178.237 175.800 -0.016 0.000 1.104 815 F CA 1.369 59.358 58.000 -0.019 0.000 1.232 815 F CB -0.156 38.800 39.000 -0.073 0.000 0.987 815 F HN 0.060 nan 8.300 nan 0.000 0.475 816 L N -0.432 120.851 121.223 0.100 0.000 2.109 816 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 816 L C 2.560 179.404 176.870 -0.043 0.000 1.086 816 L CA 1.082 55.938 54.840 0.026 0.000 0.760 816 L CB -0.528 41.599 42.059 0.113 0.000 0.910 816 L HN -0.004 nan 8.230 nan 0.000 0.437 817 R N 0.060 120.554 120.500 -0.010 0.000 2.148 817 R HA -0.133 4.206 4.340 -0.002 0.000 0.227 817 R C 1.820 178.090 176.300 -0.051 0.000 1.103 817 R CA 0.936 57.027 56.100 -0.016 0.000 0.983 817 R CB -0.062 30.249 30.300 0.018 0.000 0.874 817 R HN 0.376 nan 8.270 nan 0.000 0.451 818 E N 0.263 120.409 120.200 -0.090 0.000 2.511 818 E HA -0.046 4.303 4.350 -0.002 0.000 0.196 818 E C 0.227 176.734 176.600 -0.155 0.000 1.066 818 E CA 0.397 56.729 56.400 -0.113 0.000 0.871 818 E CB 0.336 29.956 29.700 -0.133 0.000 0.863 818 E HN 0.264 nan 8.360 nan 0.000 0.520 819 S N -1.002 114.592 115.700 -0.176 0.000 2.786 819 S HA 0.858 5.327 4.470 -0.002 0.000 0.307 819 S C 0.079 174.618 174.600 -0.102 0.000 1.121 819 S CA -0.881 57.215 58.200 -0.173 0.000 0.975 819 S CB 1.787 64.835 63.200 -0.253 0.000 1.220 819 S HN 0.137 nan 8.310 nan 0.000 0.550 820 R N -1.046 119.403 120.500 -0.085 0.000 2.855 820 R HA 0.897 5.236 4.340 -0.002 0.000 0.266 820 R C -0.633 175.635 176.300 -0.054 0.000 1.034 820 R CA -0.645 55.418 56.100 -0.061 0.000 0.944 820 R CB -0.228 30.041 30.300 -0.052 0.000 1.219 820 R HN 1.362 nan 8.270 nan 0.000 0.474 821 K N 0.982 121.352 120.400 -0.049 0.000 2.235 821 K HA 0.741 5.059 4.320 -0.002 0.000 0.266 821 K C 0.408 176.982 176.600 -0.043 0.000 0.980 821 K CA -0.076 56.183 56.287 -0.046 0.000 0.849 821 K CB 0.665 33.133 32.500 -0.052 0.000 1.098 821 K HN 1.742 nan 8.250 nan 0.000 0.445 845 A N 3.442 126.226 122.820 -0.059 0.000 2.258 845 A HA 0.682 5.001 4.320 -0.002 0.000 0.316 845 A C -0.562 177.004 177.584 -0.030 0.000 1.279 845 A CA -0.572 51.438 52.037 -0.044 0.000 0.876 845 A CB 0.513 19.494 19.000 -0.032 0.000 1.170 845 A HN 0.516 nan 8.150 nan 0.000 0.520 846 L N 2.529 123.735 121.223 -0.028 0.000 2.329 846 L HA 0.548 4.887 4.340 -0.002 0.000 0.279 846 L C 0.923 177.768 176.870 -0.041 0.000 1.014 846 L CA -0.699 54.133 54.840 -0.013 0.000 0.814 846 L CB 2.241 44.325 42.059 0.040 0.000 1.257 846 L HN 0.838 nan 8.230 nan 0.000 0.424 847 T N -1.209 113.307 114.554 -0.062 0.000 2.849 847 T HA 0.163 4.511 4.350 -0.002 0.000 0.284 847 T C 0.911 175.556 174.700 -0.092 0.000 1.004 847 T CA -0.678 61.379 62.100 -0.072 0.000 1.021 847 T CB 1.033 69.858 68.868 -0.072 0.000 1.013 847 T HN 0.587 nan 8.240 nan 0.000 0.527 848 M N 1.763 121.315 119.600 -0.079 0.000 2.267 848 M HA 0.093 4.572 4.480 -0.002 0.000 0.263 848 M C 2.063 178.297 176.300 -0.109 0.000 1.063 848 M CA 1.861 57.111 55.300 -0.082 0.000 1.090 848 M CB -1.395 31.167 32.600 -0.063 0.000 1.392 848 M HN 0.906 nan 8.290 nan 0.000 0.422 849 G N -0.525 108.203 108.800 -0.120 0.000 2.402 849 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 849 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 849 G C 1.268 176.027 174.900 -0.236 0.000 1.162 849 G CA 0.926 45.940 45.100 -0.143 0.000 0.777 849 G HN 0.461 nan 8.290 nan 0.000 0.539 850 D N 0.809 121.024 120.400 -0.309 0.000 2.117 850 D HA -0.087 4.551 4.640 -0.002 0.000 0.197 850 D C 2.688 178.366 176.300 -1.036 0.000 0.987 850 D CA 0.630 54.252 54.000 -0.630 0.000 0.829 850 D CB -0.245 40.273 40.800 -0.472 0.000 0.961 850 D HN 0.307 nan 8.370 nan 0.000 0.460 851 L N 0.552 121.468 121.223 -0.512 0.000 2.046 851 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 851 L C 2.635 179.439 176.870 -0.110 0.000 1.077 851 L CA 0.721 55.427 54.840 -0.224 0.000 0.747 851 L CB -0.409 41.620 42.059 -0.050 0.000 0.896 851 L HN -0.004 nan 8.230 nan 0.000 0.432 852 I N -0.621 119.881 120.570 -0.115 0.000 2.226 852 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 852 I C 2.900 179.046 176.117 0.049 0.000 1.100 852 I CA 1.409 62.704 61.300 -0.009 0.000 1.374 852 I CB -0.259 37.723 38.000 -0.030 0.000 1.057 852 I HN 0.233 nan 8.210 nan 0.000 0.413 853 S N 0.684 116.332 115.700 -0.086 0.000 2.370 853 S HA -0.179 4.290 4.470 -0.002 0.000 0.226 853 S C 2.000 176.742 174.600 0.237 0.000 1.033 853 S CA 1.468 59.674 58.200 0.009 0.000 1.011 853 S CB -0.262 62.840 63.200 -0.163 0.000 0.852 853 S HN 0.278 nan 8.310 nan 0.000 0.457 854 F N 2.053 122.078 119.950 0.124 0.000 2.084 854 F HA 0.163 4.688 4.527 -0.002 0.000 0.296 854 F C 2.848 178.712 175.800 0.106 0.000 1.111 854 F CA 0.297 58.347 58.000 0.083 0.000 1.224 854 F CB -1.673 37.357 39.000 0.051 0.000 0.991 854 F HN 0.280 nan 8.300 nan 0.000 0.471 855 A N -0.631 122.390 122.820 0.335 0.000 1.948 855 A HA -0.282 4.036 4.320 -0.002 0.000 0.220 855 A C 2.173 179.997 177.584 0.400 0.000 1.177 855 A CA 1.789 54.026 52.037 0.334 0.000 0.636 855 A CB -1.770 17.396 19.000 0.276 0.000 0.815 855 A HN 0.633 nan 8.150 nan 0.000 0.449 856 W N 0.456 121.852 121.300 0.161 0.000 2.388 856 W HA -0.156 4.503 4.660 -0.002 0.000 0.294 856 W C 2.234 178.771 176.519 0.030 0.000 1.212 856 W CA 1.792 59.197 57.345 0.101 0.000 1.271 856 W CB -0.182 29.312 29.460 0.057 0.000 1.126 856 W HN 0.448 nan 8.180 nan 0.000 0.535 857 Q N 0.320 120.078 119.800 -0.071 0.000 2.050 857 Q HA -0.214 4.124 4.340 -0.002 0.000 0.202 857 Q C 2.193 177.884 176.000 -0.514 0.000 0.980 857 Q CA 2.357 57.801 55.803 -0.598 0.000 0.840 857 Q CB -0.495 27.929 28.738 -0.523 0.000 0.898 857 Q HN 0.411 nan 8.270 nan 0.000 0.424 858 I N 0.027 120.491 120.570 -0.177 0.000 2.179 858 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 858 I C 2.586 178.594 176.117 -0.181 0.000 1.088 858 I CA 0.929 62.190 61.300 -0.066 0.000 1.357 858 I CB -0.362 37.733 38.000 0.159 0.000 1.051 858 I HN 0.140 nan 8.210 nan 0.000 0.409 859 S N 0.078 115.665 115.700 -0.189 0.000 2.370 859 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 859 S C 2.093 176.402 174.600 -0.485 0.000 1.033 859 S CA 1.407 59.343 58.200 -0.440 0.000 1.011 859 S CB -0.142 62.859 63.200 -0.332 0.000 0.852 859 S HN 0.377 nan 8.310 nan 0.000 0.457 860 Q N 0.142 119.593 119.800 -0.582 0.000 2.124 860 Q HA -0.049 4.289 4.340 -0.002 0.000 0.202 860 Q C 2.362 178.138 176.000 -0.374 0.000 0.977 860 Q CA 1.527 57.041 55.803 -0.483 0.000 0.850 860 Q CB -1.108 27.241 28.738 -0.648 0.000 0.901 860 Q HN 0.666 nan 8.270 nan 0.000 0.429 861 G N 0.554 109.138 108.800 -0.360 0.000 2.402 861 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 861 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 861 G C 1.433 176.123 174.900 -0.350 0.000 1.162 861 G CA 0.631 45.492 45.100 -0.398 0.000 0.777 861 G HN 0.162 nan 8.290 nan 0.000 0.539 862 M N 0.415 119.705 119.600 -0.516 0.000 2.117 862 M HA -0.082 4.396 4.480 -0.002 0.000 0.262 862 M C 2.468 178.421 176.300 -0.577 0.000 1.065 862 M CA 1.316 56.140 55.300 -0.794 0.000 1.114 862 M CB -1.234 30.266 32.600 -1.833 0.000 1.361 862 M HN 0.472 nan 8.290 nan 0.000 0.408 863 Q N -0.704 118.847 119.800 -0.415 0.000 2.096 863 Q HA -0.247 4.091 4.340 -0.002 0.000 0.204 863 Q C 2.145 178.103 176.000 -0.069 0.000 0.982 863 Q CA 1.790 57.525 55.803 -0.113 0.000 0.850 863 Q CB -0.371 28.340 28.738 -0.046 0.000 0.901 863 Q HN 0.551 nan 8.270 nan 0.000 0.422 864 Y N 0.712 120.863 120.300 -0.247 0.000 2.145 864 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 864 Y C 1.701 177.533 175.900 -0.112 0.000 1.145 864 Y CA 1.819 59.803 58.100 -0.194 0.000 1.148 864 Y CB -0.285 37.941 38.460 -0.391 0.000 0.981 864 Y HN 0.114 nan 8.280 nan 0.000 0.507 865 L N -0.038 121.037 121.223 -0.248 0.000 2.046 865 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 865 L C 2.854 179.636 176.870 -0.147 0.000 1.077 865 L CA 1.173 55.880 54.840 -0.220 0.000 0.747 865 L CB -1.090 40.973 42.059 0.006 0.000 0.896 865 L HN 0.360 nan 8.230 nan 0.000 0.432 866 A N 0.015 122.789 122.820 -0.075 0.000 1.908 866 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 866 A C 2.261 179.835 177.584 -0.017 0.000 1.181 866 A CA 1.976 54.025 52.037 0.019 0.000 0.627 866 A CB -0.618 18.462 19.000 0.133 0.000 0.818 866 A HN 0.352 nan 8.150 nan 0.000 0.445 867 E N -0.672 119.488 120.200 -0.067 0.000 2.085 867 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 867 E C 1.985 178.513 176.600 -0.120 0.000 0.994 867 E CA 1.380 57.738 56.400 -0.070 0.000 0.801 867 E CB -0.432 29.230 29.700 -0.063 0.000 0.743 867 E HN 0.633 nan 8.360 nan 0.000 0.453 868 M N -0.109 119.334 119.600 -0.262 0.000 2.632 868 M HA 0.018 4.496 4.480 -0.002 0.000 0.256 868 M C 0.745 176.996 176.300 -0.082 0.000 1.080 868 M CA 0.850 56.008 55.300 -0.237 0.000 1.084 868 M CB -0.668 31.705 32.600 -0.379 0.000 1.439 868 M HN 0.035 nan 8.290 nan 0.000 0.509 869 K N 0.764 121.150 120.400 -0.024 0.000 3.239 869 K HA -0.124 4.195 4.320 -0.002 0.000 0.270 869 K C -0.511 176.114 176.600 0.043 0.000 1.083 869 K CA 0.302 56.618 56.287 0.049 0.000 0.782 869 K CB -2.837 29.748 32.500 0.141 0.000 1.290 869 K HN 0.501 nan 8.250 nan 0.000 0.474 870 L N -0.525 120.717 121.223 0.031 0.000 2.385 870 L HA 0.636 4.974 4.340 -0.002 0.000 0.273 870 L C 0.141 177.067 176.870 0.094 0.000 0.990 870 L CA -1.164 53.709 54.840 0.055 0.000 0.821 870 L CB 2.314 44.407 42.059 0.056 0.000 1.279 870 L HN 0.036 nan 8.230 nan 0.000 0.412 871 V N 2.558 122.531 119.914 0.099 0.000 2.394 871 V HA 0.146 4.265 4.120 -0.002 0.000 0.282 871 V C 0.811 176.977 176.094 0.120 0.000 1.031 871 V CA -0.447 61.934 62.300 0.134 0.000 0.881 871 V CB 1.167 33.069 31.823 0.132 0.000 0.982 871 V HN 0.782 nan 8.190 nan 0.000 0.451 872 H N 5.078 124.186 119.070 0.064 0.000 2.372 872 H HA 0.020 4.575 4.556 -0.002 0.000 0.301 872 H C 1.667 176.976 175.328 -0.032 0.000 1.065 872 H CA 1.912 57.956 56.048 -0.006 0.000 1.364 872 H CB 0.408 30.140 29.762 -0.051 0.000 1.406 872 H HN 0.764 nan 8.280 nan 0.000 0.521 873 R N -1.097 119.522 120.500 0.197 0.000 3.789 873 R HA -0.175 4.164 4.340 -0.002 0.000 0.414 873 R C -0.086 176.319 176.300 0.174 0.000 0.593 873 R CA 1.588 57.755 56.100 0.112 0.000 1.562 873 R CB -1.453 28.744 30.300 -0.172 0.000 2.091 873 R HN 0.300 nan 8.270 nan 0.000 0.382 874 D N 0.618 121.188 120.400 0.282 0.000 2.980 874 D HA 0.195 4.834 4.640 -0.002 0.000 0.333 874 D C -1.112 175.308 176.300 0.199 0.000 1.356 874 D CA -0.350 53.755 54.000 0.175 0.000 0.847 874 D CB 0.286 41.101 40.800 0.025 0.000 1.122 874 D HN -0.045 nan 8.370 nan 0.000 0.475 875 L N 1.602 122.937 121.223 0.185 0.000 2.361 875 L HA 0.607 4.945 4.340 -0.002 0.000 0.278 875 L C -0.283 176.653 176.870 0.112 0.000 1.113 875 L CA 0.033 54.886 54.840 0.023 0.000 0.849 875 L CB 0.507 42.637 42.059 0.118 0.000 1.155 875 L HN 0.227 nan 8.230 nan 0.000 0.452 876 A N 3.653 126.471 122.820 -0.003 0.000 2.599 876 A HA 0.665 4.984 4.320 -0.002 0.000 0.294 876 A C 0.532 178.126 177.584 0.018 0.000 1.055 876 A CA -0.105 51.920 52.037 -0.020 0.000 0.683 876 A CB 0.437 19.042 19.000 -0.657 0.000 1.278 876 A HN 0.863 nan 8.150 nan 0.000 0.412 877 A N 1.128 124.037 122.820 0.148 0.000 1.986 877 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 877 A C 1.971 179.570 177.584 0.024 0.000 1.171 877 A CA 2.129 54.224 52.037 0.098 0.000 0.640 877 A CB -0.597 18.502 19.000 0.166 0.000 0.811 877 A HN 1.123 nan 8.150 nan 0.000 0.451 878 R N -0.307 120.178 120.500 -0.024 0.000 2.237 878 R HA -0.044 4.295 4.340 -0.002 0.000 0.219 878 R C 0.576 176.836 176.300 -0.067 0.000 1.080 878 R CA 1.736 57.804 56.100 -0.052 0.000 0.995 878 R CB -0.655 29.589 30.300 -0.093 0.000 0.875 878 R HN 0.638 nan 8.270 nan 0.000 0.462 879 N N 0.276 118.929 118.700 -0.078 0.000 2.235 879 N HA 0.175 4.914 4.740 -0.002 0.000 0.209 879 N C -0.801 174.670 175.510 -0.065 0.000 1.122 879 N CA -0.378 52.631 53.050 -0.068 0.000 0.845 879 N CB 0.585 39.035 38.487 -0.062 0.000 1.004 879 N HN 0.041 nan 8.380 nan 0.000 0.499 880 I N 1.767 122.302 120.570 -0.058 0.000 2.404 880 I HA 0.338 4.506 4.170 -0.002 0.000 0.293 880 I C -0.014 176.063 176.117 -0.068 0.000 0.992 880 I CA -0.829 60.435 61.300 -0.060 0.000 1.149 880 I CB 1.229 39.193 38.000 -0.059 0.000 1.315 880 I HN -0.063 nan 8.210 nan 0.000 0.446 881 L N 5.550 126.732 121.223 -0.069 0.000 2.352 881 L HA 0.622 4.960 4.340 -0.002 0.000 0.269 881 L C -0.303 176.471 176.870 -0.160 0.000 1.034 881 L CA -0.993 53.789 54.840 -0.098 0.000 0.806 881 L CB 1.873 43.885 42.059 -0.078 0.000 1.244 881 L HN 0.190 nan 8.230 nan 0.000 0.447 882 V N 1.655 121.443 119.914 -0.209 0.000 2.334 882 V HA 0.627 4.745 4.120 -0.002 0.000 0.281 882 V C 0.321 176.343 176.094 -0.119 0.000 1.016 882 V CA -0.465 61.656 62.300 -0.299 0.000 0.832 882 V CB 1.075 32.480 31.823 -0.697 0.000 0.999 882 V HN 0.890 nan 8.190 nan 0.000 0.439 883 A N 3.678 126.452 122.820 -0.076 0.000 2.247 883 A HA 0.827 5.146 4.320 -0.002 0.000 0.313 883 A C 0.612 178.248 177.584 0.086 0.000 1.109 883 A CA 0.089 52.098 52.037 -0.046 0.000 0.890 883 A CB 0.328 19.303 19.000 -0.041 0.000 1.239 883 A HN 1.115 nan 8.150 nan 0.000 0.506 884 E N -0.952 119.272 120.200 0.040 0.000 2.568 884 E HA 0.382 4.731 4.350 -0.002 0.000 0.262 884 E C 1.310 178.003 176.600 0.155 0.000 0.961 884 E CA 0.769 57.244 56.400 0.125 0.000 0.945 884 E CB -0.849 28.890 29.700 0.066 0.000 0.924 884 E HN 2.603 nan 8.360 nan 0.000 0.467 885 G N 1.945 110.867 108.800 0.203 0.000 2.143 885 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.249 885 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.249 885 G C 0.836 175.808 174.900 0.120 0.000 0.981 885 G CA 0.538 45.724 45.100 0.145 0.000 0.665 885 G HN 1.518 nan 8.290 nan 0.000 0.528 886 R N -1.471 119.071 120.500 0.070 0.000 3.416 886 R HA -0.158 4.181 4.340 -0.002 0.000 0.263 886 R C 0.080 176.360 176.300 -0.034 0.000 1.053 886 R CA 1.341 57.376 56.100 -0.109 0.000 0.705 886 R CB -1.090 29.214 30.300 0.007 0.000 1.124 886 R HN 0.415 nan 8.270 nan 0.000 0.444 887 K N 1.085 121.497 120.400 0.021 0.000 2.234 887 K HA 0.275 4.593 4.320 -0.002 0.000 0.282 887 K C 0.856 177.469 176.600 0.020 0.000 1.039 887 K CA -0.360 55.990 56.287 0.107 0.000 0.928 887 K CB 0.671 33.255 32.500 0.140 0.000 1.039 887 K HN 0.032 nan 8.250 nan 0.000 0.470 888 M N 2.627 122.266 119.600 0.065 0.000 2.217 888 M HA 0.174 4.653 4.480 -0.002 0.000 0.354 888 M C 0.163 176.534 176.300 0.120 0.000 1.225 888 M CA 0.053 55.344 55.300 -0.016 0.000 1.137 888 M CB 0.134 32.691 32.600 -0.071 0.000 1.576 888 M HN 0.114 nan 8.290 nan 0.000 0.461 889 K N 4.463 124.886 120.400 0.038 0.000 2.502 889 K HA 0.538 4.857 4.320 -0.002 0.000 0.254 889 K C -0.587 176.048 176.600 0.059 0.000 0.947 889 K CA -0.510 55.824 56.287 0.078 0.000 0.834 889 K CB 1.759 34.285 32.500 0.043 0.000 1.112 889 K HN 0.666 nan 8.250 nan 0.000 0.427 890 I N 1.456 122.083 120.570 0.095 0.000 2.648 890 I HA -0.015 4.154 4.170 -0.002 0.000 0.284 890 I C 0.938 177.140 176.117 0.142 0.000 1.153 890 I CA 0.583 61.911 61.300 0.048 0.000 1.426 890 I CB 0.721 38.738 38.000 0.029 0.000 1.381 890 I HN 0.496 nan 8.210 nan 0.000 0.571 891 S N 3.258 118.968 115.700 0.015 0.000 2.732 891 S HA 0.414 4.883 4.470 -0.002 0.000 0.293 891 S C -1.029 173.526 174.600 -0.075 0.000 1.159 891 S CA -0.453 57.791 58.200 0.074 0.000 0.847 891 S CB 1.286 64.510 63.200 0.041 0.000 1.169 891 S HN 0.777 nan 8.310 nan 0.000 0.501 892 D N 0.112 120.537 120.400 0.041 0.000 3.729 892 D HA -0.163 4.475 4.640 -0.002 0.000 0.242 892 D C -0.648 175.551 176.300 -0.169 0.000 1.091 892 D CA 0.585 54.594 54.000 0.015 0.000 1.096 892 D CB -1.410 39.383 40.800 -0.011 0.000 0.901 892 D HN 0.415 nan 8.370 nan 0.000 0.416 893 F N 0.327 120.295 119.950 0.030 0.000 2.641 893 F HA 0.371 4.897 4.527 -0.002 0.000 0.302 893 F C 2.280 178.018 175.800 -0.104 0.000 1.098 893 F CA 0.157 58.096 58.000 -0.102 0.000 1.318 893 F CB 0.589 39.559 39.000 -0.049 0.000 1.035 893 F HN 0.384 nan 8.300 nan 0.000 0.551 894 G N 0.258 109.115 108.800 0.094 0.000 2.450 894 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 894 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 894 G C 1.436 176.179 174.900 -0.262 0.000 1.130 894 G CA 0.758 45.738 45.100 -0.200 0.000 0.760 894 G HN 0.391 nan 8.290 nan 0.000 0.557 895 L N 1.006 122.108 121.223 -0.201 0.000 2.693 895 L HA 0.229 4.568 4.340 -0.002 0.000 0.235 895 L C 0.581 177.318 176.870 -0.220 0.000 1.127 895 L CA -0.358 54.348 54.840 -0.223 0.000 0.914 895 L CB 0.417 42.352 42.059 -0.207 0.000 1.193 895 L HN -0.011 nan 8.230 nan 0.000 0.502 896 S N 1.040 116.624 115.700 -0.193 0.000 2.562 896 S HA 0.364 4.833 4.470 -0.002 0.000 0.281 896 S C 0.117 174.677 174.600 -0.065 0.000 1.333 896 S CA -0.350 57.777 58.200 -0.122 0.000 1.052 896 S CB 0.768 63.976 63.200 0.013 0.000 0.884 896 S HN 0.160 nan 8.310 nan 0.000 0.506 897 R N 1.511 121.987 120.500 -0.039 0.000 2.744 897 R HA 0.357 4.696 4.340 -0.002 0.000 0.279 897 R C -1.127 175.180 176.300 0.011 0.000 0.977 897 R CA -0.947 55.137 56.100 -0.027 0.000 0.906 897 R CB 1.299 31.573 30.300 -0.043 0.000 1.197 897 R HN 0.621 nan 8.270 nan 0.000 0.463 898 D N 1.089 121.496 120.400 0.012 0.000 2.390 898 D HA 0.118 4.757 4.640 -0.002 0.000 0.249 898 D C 0.630 176.961 176.300 0.051 0.000 1.144 898 D CA 0.022 54.041 54.000 0.033 0.000 0.880 898 D CB 0.961 41.777 40.800 0.028 0.000 1.182 898 D HN 0.314 nan 8.370 nan 0.000 0.451 899 V N 2.534 122.490 119.914 0.069 0.000 2.991 899 V HA 0.203 4.322 4.120 -0.002 0.000 0.355 899 V C 1.117 177.252 176.094 0.068 0.000 1.384 899 V CA -0.582 61.756 62.300 0.064 0.000 1.171 899 V CB -0.838 31.020 31.823 0.058 0.000 1.190 899 V HN 0.587 nan 8.190 nan 0.000 0.540 900 Y N 1.837 122.138 120.300 0.003 0.000 2.114 900 Y HA -0.138 4.410 4.550 -0.002 0.000 0.282 900 Y C 2.449 178.352 175.900 0.005 0.000 1.165 900 Y CA 2.555 60.655 58.100 0.000 0.000 1.148 900 Y CB 0.170 38.627 38.460 -0.007 0.000 0.972 900 Y HN 0.348 nan 8.280 nan 0.000 0.504 901 E N 0.074 120.249 120.200 -0.042 0.000 2.031 901 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 901 E C 1.676 178.180 176.600 -0.159 0.000 0.994 901 E CA 1.912 58.242 56.400 -0.118 0.000 0.800 901 E CB -0.121 29.586 29.700 0.013 0.000 0.752 901 E HN 0.591 nan 8.360 nan 0.000 0.447 902 E N -0.803 119.346 120.200 -0.084 0.000 2.601 902 E HA 0.033 4.382 4.350 -0.002 0.000 0.219 902 E C -0.532 176.042 176.600 -0.043 0.000 0.964 902 E CA 0.075 56.439 56.400 -0.060 0.000 1.050 902 E CB 0.645 30.333 29.700 -0.020 0.000 1.068 902 E HN 0.020 nan 8.360 nan 0.000 0.496 903 D N -0.084 120.291 120.400 -0.041 0.000 3.077 903 D HA -0.181 4.458 4.640 -0.002 0.000 0.217 903 D C -0.356 175.960 176.300 0.027 0.000 1.162 903 D CA 1.607 55.601 54.000 -0.009 0.000 0.943 903 D CB -1.335 39.451 40.800 -0.023 0.000 1.122 903 D HN 0.364 nan 8.370 nan 0.000 0.413 907 K N 4.515 125.081 120.400 0.276 0.000 2.450 907 K HA 0.557 4.876 4.320 -0.002 0.000 0.257 907 K C 0.856 177.631 176.600 0.292 0.000 0.953 907 K CA -0.757 55.662 56.287 0.220 0.000 0.844 907 K CB 1.810 34.418 32.500 0.180 0.000 1.103 907 K HN 0.687 nan 8.250 nan 0.000 0.429 908 R N 1.821 122.426 120.500 0.176 0.000 2.080 908 R HA -0.094 4.245 4.340 -0.002 0.000 0.236 908 R C 0.671 177.104 176.300 0.223 0.000 1.137 908 R CA 2.098 58.282 56.100 0.141 0.000 0.943 908 R CB -0.154 30.182 30.300 0.060 0.000 0.846 908 R HN 0.795 nan 8.270 nan 0.000 0.431 909 S N 0.319 116.126 115.700 0.179 0.000 2.652 909 S HA 0.158 4.627 4.470 -0.002 0.000 0.267 909 S C -0.227 174.486 174.600 0.189 0.000 1.201 909 S CA -0.946 57.355 58.200 0.168 0.000 0.996 909 S CB 0.882 64.130 63.200 0.079 0.000 1.054 909 S HN 0.126 nan 8.310 nan 0.000 0.561 910 Q N 0.937 120.806 119.800 0.115 0.000 2.297 910 Q HA 0.322 4.661 4.340 -0.002 0.000 0.267 910 Q C 0.688 176.665 176.000 -0.039 0.000 1.006 910 Q CA 0.291 56.100 55.803 0.010 0.000 0.896 910 Q CB 0.250 29.009 28.738 0.034 0.000 1.186 910 Q HN 0.890 nan 8.270 nan 0.000 0.392 911 G N 1.927 110.670 108.800 -0.096 0.000 2.559 911 G HA2 0.072 4.031 3.960 -0.002 0.000 0.235 911 G HA3 0.072 4.031 3.960 -0.002 0.000 0.235 911 G C 0.148 175.028 174.900 -0.034 0.000 1.266 911 G CA -0.408 44.664 45.100 -0.047 0.000 0.847 911 G HN 0.482 nan 8.290 nan 0.000 0.583 912 R N 0.312 120.786 120.500 -0.042 0.000 2.702 912 R HA 0.317 4.656 4.340 -0.002 0.000 0.314 912 R C 0.038 176.324 176.300 -0.023 0.000 1.152 912 R CA -0.091 55.993 56.100 -0.026 0.000 1.097 912 R CB -0.012 30.272 30.300 -0.026 0.000 1.343 912 R HN 0.426 nan 8.270 nan 0.000 0.575 913 I N 0.757 121.320 120.570 -0.012 0.000 2.441 913 I HA 0.346 4.515 4.170 -0.002 0.000 0.295 913 I C -2.021 174.113 176.117 0.029 0.000 0.994 913 I CA -2.680 58.622 61.300 0.003 0.000 1.144 913 I CB 1.807 39.834 38.000 0.045 0.000 1.314 913 I HN -0.092 nan 8.210 nan 0.000 0.445 914 P HA -0.060 nan 4.420 nan 0.000 0.265 914 P C 0.924 178.333 177.300 0.182 0.000 1.193 914 P CA -0.136 63.026 63.100 0.103 0.000 0.765 914 P CB 0.659 32.413 31.700 0.091 0.000 0.823 915 V N 3.124 123.087 119.914 0.082 0.000 2.568 915 V HA -0.241 3.878 4.120 -0.002 0.000 0.253 915 V C 1.292 177.362 176.094 -0.041 0.000 1.072 915 V CA 1.564 63.834 62.300 -0.049 0.000 1.084 915 V CB -0.926 30.774 31.823 -0.205 0.000 0.676 915 V HN 0.439 nan 8.190 nan 0.000 0.469 916 K N -1.061 119.407 120.400 0.114 0.000 2.487 916 K HA 0.042 4.361 4.320 -0.002 0.000 0.192 916 K C 1.547 178.161 176.600 0.024 0.000 1.027 916 K CA 0.912 57.169 56.287 -0.049 0.000 1.054 916 K CB -0.080 32.357 32.500 -0.104 0.000 0.824 916 K HN 0.665 nan 8.250 nan 0.000 0.510 917 W N 0.534 121.893 121.300 0.099 0.000 3.127 917 W HA 0.267 4.926 4.660 -0.002 0.000 0.344 917 W C 0.209 176.840 176.519 0.186 0.000 1.151 917 W CA -0.434 57.030 57.345 0.197 0.000 1.765 917 W CB 0.338 29.899 29.460 0.168 0.000 1.085 917 W HN -0.017 nan 8.180 nan 0.000 0.596 918 M N 0.648 120.354 119.600 0.176 0.000 2.216 918 M HA 0.362 4.840 4.480 -0.002 0.000 0.356 918 M C 0.721 176.655 176.300 -0.609 0.000 1.205 918 M CA -0.241 55.019 55.300 -0.067 0.000 1.122 918 M CB 1.239 33.767 32.600 -0.120 0.000 1.571 918 M HN -0.256 nan 8.290 nan 0.000 0.464 919 A N 2.816 125.189 122.820 -0.745 0.000 2.507 919 A HA 0.064 4.382 4.320 -0.002 0.000 0.235 919 A C 1.134 178.060 177.584 -1.096 0.000 1.070 919 A CA -0.146 51.043 52.037 -1.413 0.000 0.768 919 A CB 0.018 18.718 19.000 -0.499 0.000 1.011 919 A HN 1.094 nan 8.150 nan 0.000 0.502 920 I N 0.197 120.014 120.570 -1.255 0.000 2.208 920 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 920 I C 2.502 178.518 176.117 -0.167 0.000 1.097 920 I CA 2.259 63.259 61.300 -0.500 0.000 1.363 920 I CB -0.151 37.692 38.000 -0.261 0.000 1.051 920 I HN 0.936 nan 8.210 nan 0.000 0.413 921 E N 0.364 120.448 120.200 -0.194 0.000 2.338 921 E HA -0.135 4.214 4.350 -0.002 0.000 0.197 921 E C 1.778 178.275 176.600 -0.172 0.000 1.007 921 E CA 1.347 57.689 56.400 -0.096 0.000 0.849 921 E CB -0.261 29.389 29.700 -0.083 0.000 0.774 921 E HN 0.483 nan 8.360 nan 0.000 0.506 922 S N 1.209 116.709 115.700 -0.333 0.000 2.371 922 S HA 0.084 4.553 4.470 -0.002 0.000 0.221 922 S C 2.082 176.482 174.600 -0.334 0.000 1.036 922 S CA 0.264 58.138 58.200 -0.544 0.000 0.965 922 S CB -0.277 62.478 63.200 -0.740 0.000 0.845 922 S HN 0.143 nan 8.310 nan 0.000 0.475 923 L N -0.024 121.025 121.223 -0.291 0.000 1.990 923 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 923 L C 2.136 178.961 176.870 -0.075 0.000 1.072 923 L CA 1.830 56.505 54.840 -0.276 0.000 0.755 923 L CB -0.315 41.448 42.059 -0.492 0.000 0.889 923 L HN 0.280 nan 8.230 nan 0.000 0.432 924 F N -0.744 119.222 119.950 0.026 0.000 2.317 924 F HA -0.101 4.425 4.527 -0.002 0.000 0.293 924 F C 1.859 177.727 175.800 0.113 0.000 1.085 924 F CA 0.935 59.005 58.000 0.116 0.000 1.390 924 F CB 0.077 39.106 39.000 0.050 0.000 1.077 924 F HN 0.111 nan 8.300 nan 0.000 0.517 925 D N -2.655 117.888 120.400 0.238 0.000 2.474 925 D HA 0.091 4.729 4.640 -0.002 0.000 0.213 925 D C -0.026 176.364 176.300 0.150 0.000 1.120 925 D CA 0.207 54.286 54.000 0.130 0.000 0.836 925 D CB -0.202 40.632 40.800 0.055 0.000 1.019 925 D HN 0.320 nan 8.370 nan 0.000 0.507 926 H N -0.263 118.741 119.070 -0.110 0.000 2.969 926 H HA -0.139 4.416 4.556 -0.002 0.000 0.269 926 H C -0.248 174.978 175.328 -0.170 0.000 1.230 926 H CA 0.072 56.049 56.048 -0.119 0.000 1.123 926 H CB -1.688 28.093 29.762 0.032 0.000 1.289 926 H HN 0.224 nan 8.280 nan 0.000 0.364 927 I N 1.468 121.923 120.570 -0.192 0.000 2.315 927 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 927 I C -0.029 175.882 176.117 -0.343 0.000 1.006 927 I CA -0.283 60.933 61.300 -0.139 0.000 1.265 927 I CB 0.629 38.590 38.000 -0.064 0.000 1.387 927 I HN 0.035 nan 8.210 nan 0.000 0.475 928 Y N 4.227 124.552 120.300 0.041 0.000 2.364 928 Y HA 0.585 5.134 4.550 -0.002 0.000 0.340 928 Y C 0.582 176.516 175.900 0.055 0.000 0.975 928 Y CA -0.673 57.454 58.100 0.045 0.000 1.089 928 Y CB 2.092 40.576 38.460 0.041 0.000 1.192 928 Y HN 0.578 nan 8.280 nan 0.000 0.454 929 T N -3.063 111.611 114.554 0.200 0.000 2.778 929 T HA 0.242 4.591 4.350 -0.002 0.000 0.293 929 T C 0.635 175.441 174.700 0.178 0.000 1.144 929 T CA -0.668 61.524 62.100 0.153 0.000 1.010 929 T CB 1.317 70.242 68.868 0.096 0.000 1.325 929 T HN 0.413 nan 8.240 nan 0.000 0.515 930 T N 1.001 115.648 114.554 0.156 0.000 2.881 930 T HA -0.086 4.263 4.350 -0.002 0.000 0.270 930 T C 1.879 176.671 174.700 0.153 0.000 1.068 930 T CA 1.246 63.465 62.100 0.199 0.000 1.131 930 T CB -0.284 68.692 68.868 0.180 0.000 0.871 930 T HN 0.481 nan 8.240 nan 0.000 0.479 931 Q N 1.000 120.859 119.800 0.099 0.000 2.230 931 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 931 Q C 2.684 178.776 176.000 0.152 0.000 0.963 931 Q CA 1.284 57.128 55.803 0.069 0.000 0.866 931 Q CB -0.462 28.307 28.738 0.052 0.000 0.931 931 Q HN 0.710 nan 8.270 nan 0.000 0.452 932 S N 0.236 116.045 115.700 0.181 0.000 2.436 932 S HA -0.073 4.395 4.470 -0.002 0.000 0.228 932 S C 1.339 176.144 174.600 0.342 0.000 1.014 932 S CA 0.698 59.038 58.200 0.233 0.000 0.950 932 S CB -0.015 63.260 63.200 0.123 0.000 0.784 932 S HN 0.106 nan 8.310 nan 0.000 0.504 933 D N 1.827 122.431 120.400 0.340 0.000 2.182 933 D HA -0.041 4.598 4.640 -0.002 0.000 0.201 933 D C 1.992 178.594 176.300 0.503 0.000 0.986 933 D CA 0.778 55.043 54.000 0.442 0.000 0.847 933 D CB -0.442 40.653 40.800 0.492 0.000 0.942 933 D HN 0.308 nan 8.370 nan 0.000 0.467 934 V N 0.616 120.676 119.914 0.244 0.000 2.358 934 V HA -0.193 3.926 4.120 -0.002 0.000 0.246 934 V C 2.160 178.439 176.094 0.308 0.000 1.047 934 V CA 1.184 63.493 62.300 0.015 0.000 1.035 934 V CB -0.410 31.227 31.823 -0.311 0.000 0.658 934 V HN 0.393 nan 8.190 nan 0.000 0.452 935 W N 1.106 122.530 121.300 0.208 0.000 2.317 935 W HA -0.237 4.422 4.660 -0.002 0.000 0.318 935 W C 2.566 179.335 176.519 0.417 0.000 1.227 935 W CA 2.330 59.874 57.345 0.331 0.000 1.269 935 W CB -0.663 28.957 29.460 0.267 0.000 1.155 935 W HN 0.315 nan 8.180 nan 0.000 0.484 936 S N 0.436 116.580 115.700 0.741 0.000 2.382 936 S HA -0.231 4.238 4.470 -0.002 0.000 0.228 936 S C 1.572 176.506 174.600 0.555 0.000 1.027 936 S CA 1.575 60.170 58.200 0.659 0.000 0.991 936 S CB -1.006 62.529 63.200 0.558 0.000 0.823 936 S HN 0.328 nan 8.310 nan 0.000 0.469 937 F N 2.504 122.686 119.950 0.386 0.000 2.171 937 F HA -0.024 4.502 4.527 -0.002 0.000 0.300 937 F C 2.249 178.184 175.800 0.226 0.000 1.090 937 F CA 1.220 59.408 58.000 0.314 0.000 1.293 937 F CB -0.850 38.386 39.000 0.393 0.000 1.013 937 F HN 0.226 nan 8.300 nan 0.000 0.486 938 G N -0.080 108.879 108.800 0.264 0.000 2.440 938 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.218 938 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.218 938 G C 1.686 176.718 174.900 0.219 0.000 1.154 938 G CA 1.284 46.369 45.100 -0.025 0.000 0.767 938 G HN 0.342 nan 8.290 nan 0.000 0.552 939 V N 0.901 121.084 119.914 0.447 0.000 2.358 939 V HA -0.107 4.011 4.120 -0.002 0.000 0.246 939 V C 2.640 178.883 176.094 0.247 0.000 1.047 939 V CA 1.483 63.959 62.300 0.293 0.000 1.035 939 V CB -0.564 31.245 31.823 -0.024 0.000 0.658 939 V HN 0.366 nan 8.190 nan 0.000 0.452 940 L N -0.026 121.333 121.223 0.227 0.000 2.013 940 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 940 L C 2.218 179.070 176.870 -0.031 0.000 1.073 940 L CA 1.891 56.807 54.840 0.127 0.000 0.753 940 L CB -0.796 41.271 42.059 0.014 0.000 0.890 940 L HN 0.202 nan 8.230 nan 0.000 0.432 941 L N -1.842 119.249 121.223 -0.220 0.000 2.042 941 L HA -0.285 4.054 4.340 -0.002 0.000 0.210 941 L C 2.458 179.352 176.870 0.041 0.000 1.076 941 L CA 2.027 56.767 54.840 -0.167 0.000 0.749 941 L CB -0.568 41.368 42.059 -0.206 0.000 0.893 941 L HN 0.576 nan 8.230 nan 0.000 0.432 942 W N 1.119 122.404 121.300 -0.025 0.000 2.342 942 W HA -0.240 4.419 4.660 -0.002 0.000 0.297 942 W C 2.414 178.941 176.519 0.014 0.000 1.213 942 W CA 1.869 59.233 57.345 0.031 0.000 1.251 942 W CB 0.010 29.536 29.460 0.111 0.000 1.136 942 W HN 0.139 nan 8.180 nan 0.000 0.526 943 E N -0.111 120.262 120.200 0.289 0.000 2.072 943 E HA -0.231 4.118 4.350 -0.002 0.000 0.191 943 E C 2.091 178.700 176.600 0.014 0.000 0.985 943 E CA 1.690 58.194 56.400 0.174 0.000 0.801 943 E CB -0.437 29.448 29.700 0.308 0.000 0.750 943 E HN 0.365 nan 8.360 nan 0.000 0.452 944 I N 0.607 121.193 120.570 0.026 0.000 2.113 944 I HA -0.265 3.904 4.170 -0.002 0.000 0.238 944 I C 2.388 178.484 176.117 -0.036 0.000 1.070 944 I CA 0.879 62.200 61.300 0.035 0.000 1.332 944 I CB -0.288 37.749 38.000 0.061 0.000 1.044 944 I HN -0.029 nan 8.210 nan 0.000 0.402 945 V N 0.885 120.740 119.914 -0.099 0.000 2.453 945 V HA -0.276 3.843 4.120 -0.002 0.000 0.252 945 V C 2.330 178.277 176.094 -0.245 0.000 1.068 945 V CA 2.453 64.661 62.300 -0.153 0.000 1.070 945 V CB -1.188 30.541 31.823 -0.157 0.000 0.664 945 V HN 0.675 nan 8.190 nan 0.000 0.461 946 T N -3.006 111.315 114.554 -0.390 0.000 3.144 946 T HA 0.231 4.580 4.350 -0.002 0.000 0.249 946 T C 0.792 175.350 174.700 -0.236 0.000 1.089 946 T CA -0.198 61.641 62.100 -0.435 0.000 0.989 946 T CB -0.283 68.088 68.868 -0.829 0.000 0.992 946 T HN 0.295 nan 8.240 nan 0.000 0.540 947 L N 0.573 121.715 121.223 -0.135 0.000 3.608 947 L HA -0.188 4.151 4.340 -0.002 0.000 0.422 947 L C 1.059 177.911 176.870 -0.030 0.000 1.260 947 L CA 0.438 55.247 54.840 -0.053 0.000 0.889 947 L CB -2.312 39.712 42.059 -0.058 0.000 1.821 947 L HN 0.754 nan 8.230 nan 0.000 0.884 948 G N -0.970 107.822 108.800 -0.013 0.000 2.203 948 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.231 948 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.231 948 G C 0.553 175.496 174.900 0.071 0.000 1.058 948 G CA 0.131 45.268 45.100 0.061 0.000 0.781 948 G HN 1.038 nan 8.290 nan 0.000 0.496 949 G N -0.456 108.341 108.800 -0.006 0.000 2.667 949 G HA2 0.442 4.401 3.960 -0.002 0.000 0.250 949 G HA3 0.442 4.401 3.960 -0.002 0.000 0.250 949 G C 0.053 175.167 174.900 0.357 0.000 1.212 949 G CA -0.468 44.672 45.100 0.067 0.000 0.874 949 G HN 0.338 nan 8.290 nan 0.000 0.561 950 N N 1.434 120.359 118.700 0.375 0.000 2.426 950 N HA 0.297 5.035 4.740 -0.002 0.000 0.257 950 N C -2.540 173.088 175.510 0.196 0.000 1.002 950 N CA -1.057 52.185 53.050 0.321 0.000 0.942 950 N CB 1.629 40.243 38.487 0.212 0.000 1.112 950 N HN 0.168 nan 8.380 nan 0.000 0.499 951 P HA -0.025 nan 4.420 nan 0.000 0.267 951 P C -0.477 176.540 177.300 -0.471 0.000 1.200 951 P CA 0.183 62.773 63.100 -0.850 0.000 0.772 951 P CB 0.026 31.148 31.700 -0.962 0.000 0.855 952 Y N -0.501 119.418 120.300 -0.634 0.000 2.980 952 Y HA -0.186 4.363 4.550 -0.002 0.000 0.199 952 Y C -1.524 174.262 175.900 -0.191 0.000 1.319 952 Y CA -0.492 57.389 58.100 -0.364 0.000 0.877 952 Y CB -2.294 35.968 38.460 -0.329 0.000 1.259 952 Y HN 0.374 nan 8.280 nan 0.000 0.437 953 P HA 0.205 nan 4.420 nan 0.000 0.267 953 P C 1.208 178.532 177.300 0.040 0.000 1.205 953 P CA 1.473 64.599 63.100 0.043 0.000 0.765 953 P CB 1.471 33.225 31.700 0.092 0.000 0.828 954 G N 3.008 111.833 108.800 0.042 0.000 2.225 954 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.254 954 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.254 954 G C 0.089 175.001 174.900 0.019 0.000 0.988 954 G CA -0.200 44.919 45.100 0.030 0.000 0.625 954 G HN 0.521 nan 8.290 nan 0.000 0.527 955 I N 2.684 123.265 120.570 0.019 0.000 2.325 955 I HA 0.316 4.485 4.170 -0.002 0.000 0.291 955 I C -1.989 174.116 176.117 -0.019 0.000 1.019 955 I CA -2.254 59.043 61.300 -0.005 0.000 1.302 955 I CB 1.455 39.449 38.000 -0.010 0.000 1.401 955 I HN -0.133 nan 8.210 nan 0.000 0.485 956 P HA 0.060 nan 4.420 nan 0.000 0.268 956 P C -1.864 175.407 177.300 -0.049 0.000 1.205 956 P CA -1.032 62.058 63.100 -0.017 0.000 0.771 956 P CB 0.069 31.766 31.700 -0.005 0.000 0.858 957 P HA -0.245 nan 4.420 nan 0.000 0.216 957 P C 1.244 178.493 177.300 -0.085 0.000 1.150 957 P CA 1.640 64.684 63.100 -0.094 0.000 0.843 957 P CB -0.133 31.542 31.700 -0.040 0.000 0.787 958 E N 0.255 120.463 120.200 0.014 0.000 2.265 958 E HA -0.163 4.185 4.350 -0.002 0.000 0.196 958 E C 1.717 178.392 176.600 0.126 0.000 0.996 958 E CA 0.861 57.335 56.400 0.124 0.000 0.832 958 E CB -0.992 28.762 29.700 0.091 0.000 0.756 958 E HN 0.081 nan 8.360 nan 0.000 0.491 959 R N -0.140 120.369 120.500 0.014 0.000 2.307 959 R HA 0.116 4.455 4.340 -0.002 0.000 0.199 959 R C 2.268 178.536 176.300 -0.053 0.000 1.000 959 R CA 0.515 56.615 56.100 -0.000 0.000 1.023 959 R CB -1.056 29.224 30.300 -0.034 0.000 0.908 959 R HN 0.225 nan 8.270 nan 0.000 0.473 960 L N -0.682 120.436 121.223 -0.175 0.000 2.141 960 L HA 0.068 4.407 4.340 -0.002 0.000 0.209 960 L C 1.733 178.428 176.870 -0.291 0.000 1.094 960 L CA 1.611 56.237 54.840 -0.357 0.000 0.763 960 L CB -0.513 41.201 42.059 -0.576 0.000 0.908 960 L HN 0.194 nan 8.230 nan 0.000 0.437 961 F N -0.476 119.382 119.950 -0.154 0.000 2.046 961 F HA -0.277 4.248 4.527 -0.002 0.000 0.297 961 F C 2.576 178.492 175.800 0.193 0.000 1.123 961 F CA 2.110 60.037 58.000 -0.121 0.000 1.199 961 F CB -0.866 37.986 39.000 -0.246 0.000 0.972 961 F HN 0.222 nan 8.300 nan 0.000 0.474 962 N N 0.750 119.635 118.700 0.308 0.000 2.216 962 N HA -0.158 4.580 4.740 -0.002 0.000 0.183 962 N C 2.116 177.730 175.510 0.173 0.000 1.017 962 N CA 0.747 53.937 53.050 0.234 0.000 0.861 962 N CB -0.068 38.511 38.487 0.153 0.000 0.986 962 N HN 0.364 nan 8.380 nan 0.000 0.428 963 L N 1.092 122.378 121.223 0.104 0.000 2.017 963 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 963 L C 2.226 179.201 176.870 0.175 0.000 1.073 963 L CA 0.949 55.852 54.840 0.105 0.000 0.745 963 L CB -0.274 41.776 42.059 -0.015 0.000 0.894 963 L HN 0.193 nan 8.230 nan 0.000 0.432 964 L N 0.431 121.719 121.223 0.109 0.000 1.994 964 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 964 L C 2.743 179.711 176.870 0.162 0.000 1.071 964 L CA 2.089 57.018 54.840 0.147 0.000 0.745 964 L CB -0.665 41.457 42.059 0.106 0.000 0.892 964 L HN 0.394 nan 8.230 nan 0.000 0.431 965 K N 0.035 120.541 120.400 0.176 0.000 2.442 965 K HA -0.087 4.232 4.320 -0.002 0.000 0.198 965 K C 1.438 178.063 176.600 0.042 0.000 1.042 965 K CA 1.502 57.816 56.287 0.045 0.000 0.958 965 K CB -0.360 32.073 32.500 -0.111 0.000 0.766 965 K HN 0.339 nan 8.250 nan 0.000 0.474 966 T N -3.464 111.155 114.554 0.108 0.000 3.144 966 T HA 0.301 4.649 4.350 -0.002 0.000 0.249 966 T C 1.278 175.953 174.700 -0.041 0.000 1.089 966 T CA 0.000 62.151 62.100 0.084 0.000 0.989 966 T CB 0.365 69.353 68.868 0.200 0.000 0.992 966 T HN 0.450 nan 8.240 nan 0.000 0.540 967 G N 1.068 109.858 108.800 -0.017 0.000 2.157 967 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.248 967 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.248 967 G C -0.194 174.607 174.900 -0.165 0.000 0.979 967 G CA -0.125 44.923 45.100 -0.086 0.000 0.650 967 G HN 0.746 nan 8.290 nan 0.000 0.529 968 H N 0.481 119.592 119.070 0.069 0.000 2.629 968 H HA 0.764 5.319 4.556 -0.002 0.000 0.357 968 H C 0.906 176.275 175.328 0.069 0.000 1.121 968 H CA 0.177 56.265 56.048 0.066 0.000 1.406 968 H CB 0.658 30.451 29.762 0.053 0.000 1.456 968 H HN 0.206 nan 8.280 nan 0.000 0.579 969 R N 1.325 121.926 120.500 0.169 0.000 2.817 969 R HA 0.336 4.675 4.340 -0.002 0.000 0.268 969 R C -0.489 175.811 176.300 -0.001 0.000 1.027 969 R CA -1.096 55.029 56.100 0.041 0.000 0.928 969 R CB 1.410 31.782 30.300 0.120 0.000 1.228 969 R HN 0.607 nan 8.270 nan 0.000 0.469 970 M N 2.055 121.483 119.600 -0.287 0.000 2.245 970 M HA 0.130 4.608 4.480 -0.002 0.000 0.344 970 M C 1.052 177.446 176.300 0.157 0.000 1.170 970 M CA 0.386 55.527 55.300 -0.265 0.000 1.135 970 M CB 0.489 32.618 32.600 -0.786 0.000 1.574 970 M HN 0.727 nan 8.290 nan 0.000 0.452 971 E N 2.919 123.183 120.200 0.106 0.000 2.404 971 E HA 0.118 4.467 4.350 -0.002 0.000 0.261 971 E C 0.013 176.595 176.600 -0.031 0.000 1.074 971 E CA -0.540 55.914 56.400 0.091 0.000 0.917 971 E CB 0.350 30.070 29.700 0.034 0.000 0.965 971 E HN 0.728 nan 8.360 nan 0.000 0.433 972 R N 2.557 122.688 120.500 -0.615 0.000 2.486 972 R HA 0.042 4.381 4.340 -0.002 0.000 0.303 972 R C -1.850 174.273 176.300 -0.295 0.000 0.958 972 R CA -0.642 54.865 56.100 -0.988 0.000 1.077 972 R CB 0.045 29.624 30.300 -1.202 0.000 0.921 972 R HN 0.507 nan 8.270 nan 0.000 0.406 973 P HA 0.129 nan 4.420 nan 0.000 0.277 973 P C -0.983 176.229 177.300 -0.146 0.000 1.271 973 P CA -0.403 62.633 63.100 -0.107 0.000 0.795 973 P CB 0.610 32.158 31.700 -0.254 0.000 1.101 974 D N -0.205 120.118 120.400 -0.129 0.000 2.357 974 D HA 0.055 4.694 4.640 -0.002 0.000 0.242 974 D C 0.250 176.480 176.300 -0.117 0.000 1.153 974 D CA 0.135 54.070 54.000 -0.108 0.000 0.918 974 D CB -0.372 40.376 40.800 -0.086 0.000 1.181 974 D HN 0.402 nan 8.370 nan 0.000 0.435 975 N N -1.267 117.378 118.700 -0.091 0.000 2.758 975 N HA -0.185 4.553 4.740 -0.002 0.000 0.248 975 N C -1.029 174.430 175.510 -0.085 0.000 1.076 975 N CA 0.294 53.294 53.050 -0.083 0.000 0.696 975 N CB -1.214 37.220 38.487 -0.088 0.000 0.979 975 N HN 0.364 nan 8.380 nan 0.000 0.550 976 C N 1.327 120.580 119.300 -0.078 0.000 2.516 976 C HA 0.628 5.086 4.460 -0.002 0.000 0.338 976 C C 0.721 175.693 174.990 -0.031 0.000 1.132 976 C CA -0.136 58.847 59.018 -0.058 0.000 1.310 976 C CB 0.372 28.070 27.740 -0.071 0.000 1.898 976 C HN 0.493 nan 8.230 nan 0.000 0.452 977 S N 3.767 119.462 115.700 -0.010 0.000 2.606 977 S HA 0.445 4.913 4.470 -0.002 0.000 0.257 977 S C 1.153 175.776 174.600 0.039 0.000 1.327 977 S CA 0.719 58.921 58.200 0.003 0.000 0.984 977 S CB 0.808 64.008 63.200 -0.000 0.000 0.941 977 S HN 1.186 nan 8.310 nan 0.000 0.576 978 E N 0.489 120.712 120.200 0.039 0.000 2.047 978 E HA -0.025 4.323 4.350 -0.002 0.000 0.191 978 E C 2.360 179.005 176.600 0.074 0.000 0.987 978 E CA 1.912 58.357 56.400 0.075 0.000 0.799 978 E CB -2.026 27.705 29.700 0.050 0.000 0.752 978 E HN 0.993 nan 8.360 nan 0.000 0.449 979 E N -0.164 120.056 120.200 0.034 0.000 2.110 979 E HA -0.046 4.302 4.350 -0.002 0.000 0.193 979 E C 2.024 178.628 176.600 0.007 0.000 0.988 979 E CA 1.898 58.304 56.400 0.011 0.000 0.804 979 E CB -0.633 29.068 29.700 0.002 0.000 0.745 979 E HN 0.567 nan 8.360 nan 0.000 0.458 980 M N -0.732 118.884 119.600 0.027 0.000 2.175 980 M HA 0.019 4.498 4.480 -0.002 0.000 0.264 980 M C 2.101 178.426 176.300 0.041 0.000 1.063 980 M CA 1.559 56.873 55.300 0.024 0.000 1.119 980 M CB -0.335 32.279 32.600 0.024 0.000 1.377 980 M HN 0.438 nan 8.290 nan 0.000 0.415 981 Y N 0.455 120.715 120.300 -0.066 0.000 2.314 981 Y HA -0.063 4.486 4.550 -0.002 0.000 0.293 981 Y C 2.444 178.273 175.900 -0.118 0.000 1.129 981 Y CA 1.725 59.779 58.100 -0.076 0.000 1.201 981 Y CB -0.455 37.989 38.460 -0.027 0.000 0.999 981 Y HN 0.309 nan 8.280 nan 0.000 0.541 982 R N -0.114 120.290 120.500 -0.159 0.000 2.096 982 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 982 R C 2.098 178.228 176.300 -0.283 0.000 1.127 982 R CA 1.626 57.581 56.100 -0.242 0.000 0.968 982 R CB -0.584 29.651 30.300 -0.109 0.000 0.861 982 R HN 0.459 nan 8.270 nan 0.000 0.440 983 L N 0.898 121.991 121.223 -0.217 0.000 2.093 983 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 983 L C 2.154 178.795 176.870 -0.383 0.000 1.085 983 L CA 1.630 56.341 54.840 -0.214 0.000 0.755 983 L CB -0.220 41.781 42.059 -0.096 0.000 0.904 983 L HN 0.208 nan 8.230 nan 0.000 0.435 984 M N -1.471 117.804 119.600 -0.542 0.000 2.099 984 M HA -0.205 4.274 4.480 -0.002 0.000 0.262 984 M C 2.219 177.670 176.300 -1.415 0.000 1.067 984 M CA 1.742 56.397 55.300 -1.075 0.000 1.124 984 M CB -0.617 31.316 32.600 -1.112 0.000 1.353 984 M HN 0.192 nan 8.290 nan 0.000 0.410 985 L N -0.060 120.579 121.223 -0.974 0.000 2.079 985 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 985 L C 2.762 179.371 176.870 -0.435 0.000 1.081 985 L CA 1.493 55.974 54.840 -0.599 0.000 0.752 985 L CB -0.734 41.022 42.059 -0.505 0.000 0.896 985 L HN 0.482 nan 8.230 nan 0.000 0.433 986 Q N -0.729 118.823 119.800 -0.413 0.000 2.167 986 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 986 Q C 2.399 178.234 176.000 -0.276 0.000 0.970 986 Q CA 1.606 57.247 55.803 -0.269 0.000 0.855 986 Q CB -0.004 28.608 28.738 -0.209 0.000 0.911 986 Q HN 0.600 nan 8.270 nan 0.000 0.438 987 C N -0.410 118.630 119.300 -0.434 0.000 2.432 987 C HA -0.096 4.363 4.460 -0.002 0.000 0.282 987 C C 1.402 176.208 174.990 -0.306 0.000 1.388 987 C CA -0.049 58.758 59.018 -0.353 0.000 1.777 987 C CB -1.020 26.474 27.740 -0.410 0.000 1.882 987 C HN 0.642 nan 8.230 nan 0.000 0.520 988 W N 1.034 122.028 121.300 -0.511 0.000 3.330 988 W HA 0.258 4.916 4.660 -0.002 0.000 0.348 988 W C 0.645 176.935 176.519 -0.382 0.000 1.205 988 W CA -0.781 55.996 57.345 -0.948 0.000 1.841 988 W CB -0.766 28.081 29.460 -1.021 0.000 1.084 988 W HN 0.204 nan 8.180 nan 0.000 0.665 989 K N 1.499 121.919 120.400 0.033 0.000 2.489 989 K HA -0.107 4.211 4.320 -0.002 0.000 0.278 989 K C 1.296 178.049 176.600 0.254 0.000 1.000 989 K CA 0.240 56.588 56.287 0.101 0.000 1.012 989 K CB 0.983 33.508 32.500 0.042 0.000 0.903 989 K HN 0.186 nan 8.250 nan 0.000 0.485 990 Q N 2.458 122.393 119.800 0.224 0.000 2.029 990 Q HA -0.224 4.115 4.340 -0.002 0.000 0.209 990 Q C 0.273 176.370 176.000 0.162 0.000 0.999 990 Q CA 2.308 58.245 55.803 0.223 0.000 0.857 990 Q CB -0.035 28.773 28.738 0.116 0.000 0.926 990 Q HN 0.673 nan 8.270 nan 0.000 0.415 991 E N 0.790 121.050 120.200 0.100 0.000 2.217 991 E HA 0.114 4.463 4.350 -0.002 0.000 0.279 991 E C -2.164 174.482 176.600 0.078 0.000 1.068 991 E CA -1.241 55.198 56.400 0.065 0.000 0.882 991 E CB 0.153 29.872 29.700 0.032 0.000 1.039 991 E HN 0.364 nan 8.360 nan 0.000 0.418 992 P HA -0.167 nan 4.420 nan 0.000 0.217 992 P C 0.492 177.819 177.300 0.044 0.000 1.148 992 P CA 1.014 64.162 63.100 0.080 0.000 0.828 992 P CB 0.458 32.192 31.700 0.057 0.000 0.783 993 D N -1.721 118.695 120.400 0.026 0.000 2.347 993 D HA -0.051 4.588 4.640 -0.002 0.000 0.213 993 D C 1.544 177.844 176.300 0.001 0.000 0.985 993 D CA 0.589 54.594 54.000 0.009 0.000 0.879 993 D CB -0.116 40.688 40.800 0.005 0.000 0.919 993 D HN 0.075 nan 8.370 nan 0.000 0.526 994 K N 0.082 120.487 120.400 0.008 0.000 2.426 994 K HA 0.148 4.467 4.320 -0.002 0.000 0.193 994 K C 1.008 177.595 176.600 -0.021 0.000 1.028 994 K CA -0.080 56.205 56.287 -0.005 0.000 1.047 994 K CB 0.243 32.744 32.500 0.001 0.000 0.821 994 K HN 0.226 nan 8.250 nan 0.000 0.513 995 R N 1.471 121.961 120.500 -0.016 0.000 2.531 995 R HA 0.209 4.548 4.340 -0.002 0.000 0.273 995 R C -2.387 173.860 176.300 -0.089 0.000 1.070 995 R CA -1.851 54.219 56.100 -0.049 0.000 1.112 995 R CB 0.162 30.453 30.300 -0.016 0.000 1.049 995 R HN 0.132 nan 8.270 nan 0.000 0.508 996 P HA 0.028 nan 4.420 nan 0.000 0.274 996 P C -0.436 176.736 177.300 -0.214 0.000 1.246 996 P CA -0.338 62.678 63.100 -0.142 0.000 0.795 996 P CB 0.706 32.321 31.700 -0.141 0.000 1.006 997 V N -1.723 118.084 119.914 -0.178 0.000 2.997 997 V HA 0.259 4.378 4.120 -0.002 0.000 0.311 997 V C 1.338 177.290 176.094 -0.236 0.000 1.066 997 V CA -0.301 61.873 62.300 -0.209 0.000 1.039 997 V CB -0.246 31.533 31.823 -0.074 0.000 1.081 997 V HN 0.295 nan 8.190 nan 0.000 0.467 998 F N 1.523 121.406 119.950 -0.112 0.000 2.202 998 F HA -0.010 4.516 4.527 -0.002 0.000 0.301 998 F C 2.599 178.309 175.800 -0.150 0.000 1.082 998 F CA 2.138 60.021 58.000 -0.194 0.000 1.313 998 F CB -0.863 38.006 39.000 -0.219 0.000 1.024 998 F HN 0.685 nan 8.300 nan 0.000 0.495 999 A N -0.051 122.816 122.820 0.078 0.000 1.902 999 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 999 A C 2.064 179.670 177.584 0.037 0.000 1.181 999 A CA 1.989 54.059 52.037 0.055 0.000 0.623 999 A CB -0.737 18.294 19.000 0.051 0.000 0.818 999 A HN 0.272 nan 8.150 nan 0.000 0.443 1000 D N 0.139 120.539 120.400 -0.001 0.000 2.084 1000 D HA -0.127 4.511 4.640 -0.002 0.000 0.194 1000 D C 1.920 178.218 176.300 -0.003 0.000 0.990 1000 D CA 1.282 55.276 54.000 -0.009 0.000 0.826 1000 D CB -0.443 40.332 40.800 -0.042 0.000 0.971 1000 D HN 0.505 nan 8.370 nan 0.000 0.453 1001 I N 1.246 121.789 120.570 -0.044 0.000 2.118 1001 I HA -0.313 3.855 4.170 -0.002 0.000 0.241 1001 I C 2.475 178.630 176.117 0.063 0.000 1.070 1001 I CA 1.071 62.353 61.300 -0.029 0.000 1.327 1001 I CB -0.241 37.662 38.000 -0.160 0.000 1.034 1001 I HN -0.085 nan 8.210 nan 0.000 0.405 1002 S N 0.525 116.264 115.700 0.066 0.000 2.359 1002 S HA -0.316 4.153 4.470 -0.002 0.000 0.223 1002 S C 2.439 177.199 174.600 0.266 0.000 1.039 1002 S CA 2.250 60.563 58.200 0.188 0.000 1.042 1002 S CB -0.702 62.559 63.200 0.101 0.000 0.915 1002 S HN 0.578 nan 8.310 nan 0.000 0.439 1003 K N 1.537 122.032 120.400 0.157 0.000 2.147 1003 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 1003 K C 1.574 178.228 176.600 0.091 0.000 1.049 1003 K CA 1.772 58.131 56.287 0.120 0.000 0.936 1003 K CB -1.068 31.478 32.500 0.077 0.000 0.722 1003 K HN 0.405 nan 8.250 nan 0.000 0.446 1004 D N 0.430 120.878 120.400 0.081 0.000 2.117 1004 D HA -0.047 4.592 4.640 -0.002 0.000 0.198 1004 D C 1.958 178.306 176.300 0.079 0.000 0.982 1004 D CA 1.112 55.147 54.000 0.059 0.000 0.828 1004 D CB -0.008 40.814 40.800 0.038 0.000 0.967 1004 D HN 0.431 nan 8.370 nan 0.000 0.464 1005 L N 0.681 121.988 121.223 0.140 0.000 2.072 1005 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 1005 L C 2.356 179.273 176.870 0.078 0.000 1.079 1005 L CA 0.904 55.836 54.840 0.153 0.000 0.752 1005 L CB -0.322 41.907 42.059 0.284 0.000 0.906 1005 L HN -0.074 nan 8.230 nan 0.000 0.436 1006 E N 0.300 120.543 120.200 0.072 0.000 2.070 1006 E HA -0.308 4.041 4.350 -0.002 0.000 0.197 1006 E C 2.175 178.748 176.600 -0.046 0.000 1.004 1006 E CA 1.614 57.972 56.400 -0.071 0.000 0.805 1006 E CB -0.048 29.633 29.700 -0.033 0.000 0.744 1006 E HN 0.285 nan 8.360 nan 0.000 0.451 1007 K N 0.335 120.734 120.400 -0.002 0.000 2.057 1007 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 1007 K C 2.131 178.721 176.600 -0.016 0.000 1.049 1007 K CA 1.459 57.741 56.287 -0.009 0.000 0.931 1007 K CB -0.004 32.499 32.500 0.005 0.000 0.714 1007 K HN 0.092 nan 8.250 nan 0.000 0.440 1008 M N -0.139 119.458 119.600 -0.007 0.000 2.213 1008 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 1008 M C 2.284 178.564 176.300 -0.033 0.000 1.062 1008 M CA 1.251 56.542 55.300 -0.014 0.000 1.105 1008 M CB -0.298 32.301 32.600 -0.001 0.000 1.385 1008 M HN 0.193 nan 8.290 nan 0.000 0.417 1009 M N 0.474 120.044 119.600 -0.050 0.000 2.067 1009 M HA -0.127 4.351 4.480 -0.002 0.000 0.260 1009 M C 2.022 178.276 176.300 -0.076 0.000 1.069 1009 M CA 1.642 56.894 55.300 -0.081 0.000 1.117 1009 M CB -0.448 32.072 32.600 -0.133 0.000 1.334 1009 M HN 0.091 nan 8.290 nan 0.000 0.407 1010 V N 0.668 120.538 119.914 -0.072 0.000 2.667 1010 V HA -0.092 4.026 4.120 -0.002 0.000 0.252 1010 V C 1.933 177.999 176.094 -0.046 0.000 1.065 1010 V CA 2.035 64.298 62.300 -0.063 0.000 1.083 1010 V CB -0.925 30.861 31.823 -0.061 0.000 0.692 1010 V HN 0.591 nan 8.190 nan 0.000 0.468 1011 K N 1.755 122.132 120.400 -0.038 0.000 2.665 1011 K HA 0.221 4.540 4.320 -0.002 0.000 0.214 1011 K C 0.786 177.366 176.600 -0.032 0.000 1.032 1011 K CA 0.081 56.350 56.287 -0.030 0.000 1.198 1011 K CB -0.739 31.747 32.500 -0.023 0.000 0.941 1011 K HN 0.694 nan 8.250 nan 0.000 0.491 1012 R N 0.000 120.476 120.500 -0.040 0.000 2.786 1012 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 1012 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 1012 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 1012 R HN 0.000 nan 8.270 nan 0.000 0.535