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 2x2k_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 VKRR 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 3.965 3.960 0.009 0.000 0.244 700 G C 0.000 174.900 174.900 0.000 0.000 0.946 700 G CA 0.000 45.100 45.100 0.001 0.000 0.502 701 P HA -0.067 nan 4.420 nan 0.000 0.217 701 P C 1.975 179.270 177.300 -0.009 0.000 1.148 701 P CA 0.752 63.849 63.100 -0.006 0.000 0.834 701 P CB 0.261 31.954 31.700 -0.012 0.000 0.783 702 L N -0.350 120.865 121.223 -0.013 0.000 2.102 702 L HA -0.064 4.281 4.340 0.009 0.000 0.202 702 L C 2.249 179.116 176.870 -0.005 0.000 1.076 702 L CA 2.033 56.861 54.840 -0.019 0.000 0.761 702 L CB -1.442 40.600 42.059 -0.029 0.000 0.921 702 L HN -0.039 nan 8.230 nan 0.000 0.444 703 S N -0.506 115.195 115.700 0.002 0.000 2.383 703 S HA -0.234 4.241 4.470 0.009 0.000 0.229 703 S C 2.041 176.656 174.600 0.025 0.000 1.030 703 S CA 1.710 59.917 58.200 0.013 0.000 1.002 703 S CB -1.117 62.091 63.200 0.012 0.000 0.829 703 S HN 0.489 nan 8.310 nan 0.000 0.467 704 L N 1.182 122.418 121.223 0.022 0.000 1.994 704 L HA -0.073 4.272 4.340 0.009 0.000 0.208 704 L C 3.013 179.911 176.870 0.047 0.000 1.071 704 L CA 1.503 56.361 54.840 0.031 0.000 0.745 704 L CB -0.985 41.087 42.059 0.022 0.000 0.892 704 L HN 0.323 nan 8.230 nan 0.000 0.431 705 S N -0.467 115.255 115.700 0.036 0.000 2.383 705 S HA -0.144 4.331 4.470 0.009 0.000 0.229 705 S C 1.964 176.616 174.600 0.087 0.000 1.030 705 S CA 1.180 59.410 58.200 0.051 0.000 1.002 705 S CB -0.149 63.053 63.200 0.003 0.000 0.829 705 S HN 0.170 nan 8.310 nan 0.000 0.467 706 V N 1.273 121.222 119.914 0.059 0.000 2.488 706 V HA -0.102 4.023 4.120 0.009 0.000 0.246 706 V C 2.104 178.292 176.094 0.157 0.000 1.046 706 V CA 1.752 64.103 62.300 0.086 0.000 1.053 706 V CB -0.517 31.326 31.823 0.033 0.000 0.679 706 V HN 0.400 nan 8.190 nan 0.000 0.458 707 D N 0.255 120.720 120.400 0.110 0.000 2.123 707 D HA -0.058 4.587 4.640 0.009 0.000 0.200 707 D C 2.164 178.529 176.300 0.109 0.000 0.976 707 D CA 1.297 55.356 54.000 0.097 0.000 0.831 707 D CB -0.071 40.766 40.800 0.061 0.000 0.974 707 D HN 0.318 nan 8.370 nan 0.000 0.469 708 A N -0.153 122.737 122.820 0.117 0.000 1.883 708 A HA -0.145 4.180 4.320 0.009 0.000 0.217 708 A C 2.193 179.858 177.584 0.135 0.000 1.186 708 A CA 1.376 53.478 52.037 0.109 0.000 0.624 708 A CB -1.261 17.801 19.000 0.104 0.000 0.822 708 A HN 0.424 nan 8.150 nan 0.000 0.444 709 F N 0.482 120.464 119.950 0.052 0.000 2.102 709 F HA -0.102 4.435 4.527 0.016 0.000 0.298 709 F C 1.772 177.617 175.800 0.074 0.000 1.105 709 F CA 2.077 60.124 58.000 0.078 0.000 1.239 709 F CB -0.104 38.945 39.000 0.082 0.000 0.991 709 F HN 0.116 nan 8.300 nan 0.000 0.474 710 K N 0.932 121.420 120.400 0.147 0.000 2.706 710 K HA 0.256 4.582 4.320 0.009 0.000 0.217 710 K C -0.310 176.284 176.600 -0.010 0.000 1.019 710 K CA 0.527 56.849 56.287 0.059 0.000 1.181 710 K CB -0.838 31.759 32.500 0.162 0.000 0.940 710 K HN 0.286 nan 8.250 nan 0.000 0.491 716 K N -0.302 120.038 120.400 -0.100 0.000 2.296 716 K HA -0.008 4.317 4.320 0.009 0.000 0.200 716 K C 0.884 177.260 176.600 -0.373 0.000 1.048 716 K CA 1.029 57.124 56.287 -0.321 0.000 0.966 716 K CB -0.101 32.081 32.500 -0.531 0.000 0.754 716 K HN 0.290 nan 8.250 nan 0.000 0.466 717 W N 1.135 122.513 121.300 0.131 0.000 2.915 717 W HA 0.180 4.848 4.660 0.013 0.000 0.276 717 W C 0.136 176.799 176.519 0.239 0.000 1.215 717 W CA -0.804 56.672 57.345 0.219 0.000 1.514 717 W CB 0.492 30.148 29.460 0.327 0.000 1.017 717 W HN -0.029 nan 8.180 nan 0.000 0.598 718 E N 1.552 121.961 120.200 0.349 0.000 2.351 718 E HA 0.087 4.442 4.350 0.009 0.000 0.266 718 E C -1.209 175.553 176.600 0.269 0.000 1.031 718 E CA -0.112 56.441 56.400 0.254 0.000 0.911 718 E CB 0.009 29.790 29.700 0.134 0.000 0.986 718 E HN -0.027 nan 8.360 nan 0.000 0.446 719 F N 6.114 126.130 119.950 0.111 0.000 2.520 719 F HA 0.549 5.081 4.527 0.008 0.000 0.322 719 F C -2.277 173.567 175.800 0.073 0.000 1.103 719 F CA -2.800 55.253 58.000 0.088 0.000 0.926 719 F CB 1.608 40.673 39.000 0.109 0.000 1.154 719 F HN 0.374 nan 8.300 nan 0.000 0.453 720 P HA 0.193 nan 4.420 nan 0.000 0.271 720 P C 0.102 177.246 177.300 -0.260 0.000 1.226 720 P CA -0.159 62.723 63.100 -0.363 0.000 0.765 720 P CB 1.024 32.505 31.700 -0.365 0.000 0.835 721 R N 4.376 124.854 120.500 -0.037 0.000 2.117 721 R HA -0.195 4.150 4.340 0.009 0.000 0.243 721 R C 1.915 178.242 176.300 0.045 0.000 1.143 721 R CA 2.261 58.396 56.100 0.059 0.000 0.968 721 R CB -1.081 29.254 30.300 0.057 0.000 0.863 721 R HN 0.328 nan 8.270 nan 0.000 0.444 722 K N -0.846 119.546 120.400 -0.015 0.000 2.442 722 K HA 0.078 4.403 4.320 0.009 0.000 0.198 722 K C 0.883 177.497 176.600 0.024 0.000 1.042 722 K CA 1.322 57.609 56.287 0.001 0.000 0.958 722 K CB -0.739 31.748 32.500 -0.022 0.000 0.766 722 K HN 0.379 nan 8.250 nan 0.000 0.474 723 N N 0.138 118.844 118.700 0.009 0.000 2.322 723 N HA 0.230 4.975 4.740 0.009 0.000 0.194 723 N C -0.616 175.150 175.510 0.427 0.000 1.126 723 N CA -0.091 53.048 53.050 0.149 0.000 0.845 723 N CB 0.166 38.634 38.487 -0.031 0.000 0.976 723 N HN 0.338 nan 8.380 nan 0.000 0.475 724 L N 0.646 122.096 121.223 0.378 0.000 2.322 724 L HA 0.525 4.870 4.340 0.009 0.000 0.281 724 L C -0.978 176.022 176.870 0.218 0.000 1.014 724 L CA -0.766 54.299 54.840 0.375 0.000 0.815 724 L CB 1.815 44.104 42.059 0.384 0.000 1.247 724 L HN -0.278 nan 8.230 nan 0.000 0.421 725 V N 6.046 126.067 119.914 0.178 0.000 2.487 725 V HA 0.458 4.583 4.120 0.009 0.000 0.298 725 V C -0.041 176.085 176.094 0.054 0.000 1.028 725 V CA -0.668 61.688 62.300 0.094 0.000 0.860 725 V CB 1.671 33.530 31.823 0.060 0.000 0.991 725 V HN 0.608 nan 8.190 nan 0.000 0.427 726 L N 3.829 125.074 121.223 0.037 0.000 2.357 726 L HA 0.808 5.153 4.340 0.009 0.000 0.273 726 L C 0.943 177.812 176.870 -0.001 0.000 1.080 726 L CA 0.099 54.952 54.840 0.021 0.000 0.803 726 L CB 1.415 43.489 42.059 0.025 0.000 1.174 726 L HN 0.809 nan 8.230 nan 0.000 0.443 727 G N 1.385 110.179 108.800 -0.010 0.000 3.264 727 G HA2 0.321 4.286 3.960 0.009 0.000 0.168 727 G HA3 0.321 4.286 3.960 0.009 0.000 0.168 727 G C -0.963 173.932 174.900 -0.009 0.000 1.145 727 G CA -0.633 44.456 45.100 -0.018 0.000 0.855 727 G HN 0.616 nan 8.290 nan 0.000 0.629 728 K N -0.171 120.224 120.400 -0.009 0.000 2.336 728 K HA 0.306 4.631 4.320 0.009 0.000 0.262 728 K C -0.454 176.152 176.600 0.010 0.000 0.992 728 K CA 0.129 56.417 56.287 0.001 0.000 0.927 728 K CB 0.274 32.777 32.500 0.005 0.000 0.956 728 K HN 0.195 nan 8.250 nan 0.000 0.495 729 T N 2.509 117.069 114.554 0.009 0.000 2.907 729 T HA 0.153 4.508 4.350 0.009 0.000 0.298 729 T C 1.015 175.727 174.700 0.020 0.000 1.017 729 T CA -0.453 61.651 62.100 0.008 0.000 1.118 729 T CB 0.495 69.362 68.868 -0.001 0.000 0.948 729 T HN 0.554 nan 8.240 nan 0.000 0.531 730 L N 1.570 122.808 121.223 0.024 0.000 2.609 730 L HA 0.444 4.789 4.340 0.009 0.000 0.230 730 L C 1.202 178.081 176.870 0.015 0.000 1.087 730 L CA -0.110 54.753 54.840 0.037 0.000 0.874 730 L CB 0.275 42.375 42.059 0.068 0.000 1.114 730 L HN 0.863 nan 8.230 nan 0.000 0.488 731 G N -0.734 108.063 108.800 -0.005 0.000 2.339 731 G HA2 0.150 4.115 3.960 0.009 0.000 0.302 731 G HA3 0.150 4.115 3.960 0.009 0.000 0.302 731 G C -1.770 173.099 174.900 -0.051 0.000 1.425 731 G CA -0.682 44.404 45.100 -0.023 0.000 0.899 731 G HN -0.250 nan 8.290 nan 0.000 0.619 732 E N -0.781 119.382 120.200 -0.062 0.000 2.145 732 E HA 0.696 5.051 4.350 0.009 0.000 0.270 732 E C 0.801 177.333 176.600 -0.114 0.000 0.906 732 E CA -0.088 56.256 56.400 -0.093 0.000 0.761 732 E CB 1.490 31.148 29.700 -0.070 0.000 1.116 732 E HN 1.206 nan 8.360 nan 0.000 0.408 733 G N 0.579 109.271 108.800 -0.180 0.000 2.630 733 G HA2 0.448 4.413 3.960 0.009 0.000 0.223 733 G HA3 0.448 4.413 3.960 0.009 0.000 0.223 733 G C 0.427 175.228 174.900 -0.164 0.000 1.434 733 G CA 0.061 45.050 45.100 -0.185 0.000 1.057 733 G HN 0.668 nan 8.290 nan 0.000 0.570 734 E N -0.891 119.246 120.200 -0.106 0.000 2.422 734 E HA 0.471 4.826 4.350 0.009 0.000 0.267 734 E C 0.345 177.091 176.600 0.244 0.000 1.466 734 E CA 0.208 56.634 56.400 0.042 0.000 1.767 734 E CB -1.197 28.545 29.700 0.071 0.000 1.471 734 E HN 1.522 nan 8.360 nan 0.000 0.446 735 F N -3.893 116.031 119.950 -0.043 0.000 1.097 735 F HA 0.006 4.520 4.527 -0.022 0.000 0.350 735 F C 0.375 176.156 175.800 -0.032 0.000 0.509 735 F CA 0.061 58.037 58.000 -0.039 0.000 2.674 735 F CB -0.517 38.456 39.000 -0.046 0.000 3.597 735 F HN 0.497 nan 8.300 nan 0.000 0.205 736 G N 1.530 109.713 108.800 -1.029 0.000 2.630 736 G HA2 0.589 4.554 3.960 0.009 0.000 0.296 736 G HA3 0.589 4.554 3.960 0.009 0.000 0.296 736 G C -1.883 172.767 174.900 -0.416 0.000 1.285 736 G CA -0.917 43.657 45.100 -0.876 0.000 0.958 736 G HN 0.388 nan 8.290 nan 0.000 0.479 737 K N -0.144 120.093 120.400 -0.272 0.000 2.221 737 K HA 0.621 4.946 4.320 0.009 0.000 0.258 737 K C -1.195 175.329 176.600 -0.127 0.000 0.944 737 K CA -0.562 55.633 56.287 -0.153 0.000 0.823 737 K CB 2.153 34.597 32.500 -0.094 0.000 1.113 737 K HN 0.212 nan 8.250 nan 0.000 0.431 738 V N 4.913 124.777 119.914 -0.084 0.000 2.384 738 V HA 0.307 4.432 4.120 0.009 0.000 0.287 738 V C -0.215 175.877 176.094 -0.003 0.000 1.020 738 V CA -0.876 61.402 62.300 -0.037 0.000 0.850 738 V CB 1.256 33.066 31.823 -0.022 0.000 0.987 738 V HN 0.601 nan 8.190 nan 0.000 0.436 739 V N 2.065 121.986 119.914 0.012 0.000 2.732 739 V HA 0.640 4.765 4.120 0.009 0.000 0.310 739 V C -0.088 176.030 176.094 0.040 0.000 1.053 739 V CA -1.121 61.192 62.300 0.021 0.000 0.957 739 V CB 1.609 33.438 31.823 0.010 0.000 1.018 739 V HN 0.797 nan 8.190 nan 0.000 0.452 740 K N 1.750 122.169 120.400 0.031 0.000 2.295 740 K HA 0.697 5.022 4.320 0.009 0.000 0.270 740 K C -0.169 176.412 176.600 -0.033 0.000 1.011 740 K CA 0.392 56.675 56.287 -0.007 0.000 0.953 740 K CB 1.064 33.534 32.500 -0.050 0.000 0.956 740 K HN 1.234 nan 8.250 nan 0.000 0.477 741 A N 1.778 124.562 122.820 -0.059 0.000 2.588 741 A HA 0.567 4.892 4.320 0.009 0.000 0.290 741 A C -1.261 176.295 177.584 -0.047 0.000 1.136 741 A CA -0.638 51.383 52.037 -0.027 0.000 0.681 741 A CB 2.049 21.061 19.000 0.020 0.000 1.282 741 A HN 0.584 nan 8.150 nan 0.000 0.421 742 T N -0.520 114.043 114.554 0.016 0.000 2.912 742 T HA 0.695 5.050 4.350 0.009 0.000 0.299 742 T C -1.047 173.783 174.700 0.217 0.000 1.052 742 T CA 0.345 62.490 62.100 0.074 0.000 0.996 742 T CB 1.224 70.103 68.868 0.018 0.000 1.070 742 T HN 1.962 nan 8.240 nan 0.000 0.465 743 A N 3.630 126.589 122.820 0.232 0.000 2.356 743 A HA 0.774 5.099 4.320 0.009 0.000 0.310 743 A C -1.333 176.434 177.584 0.305 0.000 1.075 743 A CA -0.619 51.563 52.037 0.242 0.000 0.746 743 A CB 0.854 19.757 19.000 -0.162 0.000 1.221 743 A HN 0.800 nan 8.150 nan 0.000 0.443 744 F N 2.625 122.716 119.950 0.234 0.000 2.405 744 F HA 0.511 5.043 4.527 0.008 0.000 0.355 744 F C 0.754 176.645 175.800 0.152 0.000 1.121 744 F CA 0.431 58.369 58.000 -0.104 0.000 1.112 744 F CB 0.462 39.250 39.000 -0.354 0.000 1.126 744 F HN 0.917 nan 8.300 nan 0.000 0.481 745 H N 4.056 122.720 119.070 -0.677 0.000 2.750 745 H HA -0.204 4.358 4.556 0.009 0.000 0.327 745 H C -1.464 173.847 175.328 -0.030 0.000 1.199 745 H CA 0.109 55.882 56.048 -0.457 0.000 1.149 745 H CB -1.275 28.190 29.762 -0.494 0.000 1.543 745 H HN 0.589 nan 8.280 nan 0.000 0.427 746 L N 2.324 123.459 121.223 -0.147 0.000 2.283 746 L HA 0.273 4.618 4.340 0.009 0.000 0.287 746 L C 0.458 177.182 176.870 -0.243 0.000 1.073 746 L CA -0.000 54.757 54.840 -0.138 0.000 0.822 746 L CB 0.408 42.242 42.059 -0.375 0.000 1.186 746 L HN 0.495 nan 8.230 nan 0.000 0.436 747 K N 5.064 125.361 120.400 -0.171 0.000 3.777 747 K HA -0.229 4.096 4.320 0.009 0.000 0.276 747 K C 1.028 177.497 176.600 -0.219 0.000 0.877 747 K CA 0.710 56.894 56.287 -0.170 0.000 0.724 747 K CB -1.527 30.922 32.500 -0.084 0.000 1.589 747 K HN 1.206 nan 8.250 nan 0.000 0.444 748 G N 0.135 108.730 108.800 -0.341 0.000 2.184 748 G HA2 -0.383 3.582 3.960 0.009 0.000 0.264 748 G HA3 -0.383 3.582 3.960 0.009 0.000 0.264 748 G C -0.101 174.701 174.900 -0.163 0.000 0.975 748 G CA 0.634 45.596 45.100 -0.230 0.000 0.642 748 G HN 0.472 nan 8.290 nan 0.000 0.536 749 R N 0.824 121.203 120.500 -0.201 0.000 2.216 749 R HA 0.644 4.989 4.340 0.009 0.000 0.332 749 R C 0.707 176.932 176.300 -0.126 0.000 1.056 749 R CA 0.279 56.292 56.100 -0.144 0.000 0.901 749 R CB 1.192 31.393 30.300 -0.165 0.000 1.039 749 R HN 0.498 nan 8.270 nan 0.000 0.456 750 A N 2.765 125.541 122.820 -0.075 0.000 2.425 750 A HA 0.593 4.918 4.320 0.009 0.000 0.249 750 A C 0.939 178.410 177.584 -0.188 0.000 1.084 750 A CA 0.588 52.563 52.037 -0.104 0.000 0.781 750 A CB 0.029 18.987 19.000 -0.071 0.000 1.019 750 A HN 0.898 nan 8.150 nan 0.000 0.490 751 G N 0.159 108.732 108.800 -0.378 0.000 2.681 751 G HA2 -0.112 3.853 3.960 0.009 0.000 0.220 751 G HA3 -0.112 3.853 3.960 0.009 0.000 0.220 751 G C -0.491 174.206 174.900 -0.339 0.000 1.353 751 G CA -0.064 44.864 45.100 -0.286 0.000 0.872 751 G HN 1.028 nan 8.290 nan 0.000 0.557 752 Y N 0.669 121.015 120.300 0.077 0.000 2.304 752 Y HA 0.561 5.115 4.550 0.008 0.000 0.328 752 Y C 1.196 177.090 175.900 -0.010 0.000 1.123 752 Y CA 0.482 58.637 58.100 0.092 0.000 1.218 752 Y CB 1.827 40.367 38.460 0.134 0.000 1.207 752 Y HN 0.532 nan 8.280 nan 0.000 0.495 753 T N 2.180 116.793 114.554 0.099 0.000 2.812 753 T HA 0.219 4.574 4.350 0.009 0.000 0.282 753 T C -0.314 174.374 174.700 -0.019 0.000 0.990 753 T CA -0.914 61.174 62.100 -0.019 0.000 0.960 753 T CB 0.839 69.607 68.868 -0.167 0.000 0.948 753 T HN 0.495 nan 8.240 nan 0.000 0.438 754 T N 3.819 118.346 114.554 -0.045 0.000 2.817 754 T HA 0.414 4.769 4.350 0.009 0.000 0.295 754 T C 0.587 175.237 174.700 -0.084 0.000 0.958 754 T CA -0.342 61.677 62.100 -0.135 0.000 1.157 754 T CB -0.133 68.583 68.868 -0.252 0.000 0.898 754 T HN 0.578 nan 8.240 nan 0.000 0.536 755 V N 0.488 120.361 119.914 -0.068 0.000 3.158 755 V HA 1.038 5.163 4.120 0.009 0.000 0.311 755 V C -0.474 175.678 176.094 0.098 0.000 1.181 755 V CA -1.593 60.760 62.300 0.088 0.000 1.054 755 V CB 1.724 33.597 31.823 0.083 0.000 1.085 755 V HN 0.905 nan 8.190 nan 0.000 0.446 756 A N 0.484 123.421 122.820 0.195 0.000 2.355 756 A HA 0.901 5.226 4.320 0.009 0.000 0.324 756 A C -0.881 176.767 177.584 0.106 0.000 1.117 756 A CA -0.733 51.403 52.037 0.165 0.000 0.785 756 A CB 1.795 20.922 19.000 0.212 0.000 1.254 756 A HN 1.379 nan 8.150 nan 0.000 0.453 757 V N 2.624 122.580 119.914 0.071 0.000 2.483 757 V HA 0.331 4.456 4.120 0.009 0.000 0.297 757 V C -0.124 175.986 176.094 0.027 0.000 1.027 757 V CA -0.629 61.701 62.300 0.051 0.000 0.855 757 V CB 1.672 33.522 31.823 0.045 0.000 0.995 757 V HN 0.888 nan 8.190 nan 0.000 0.424 758 K N 6.429 126.843 120.400 0.023 0.000 2.183 758 K HA 0.758 5.083 4.320 0.009 0.000 0.274 758 K C -0.385 176.213 176.600 -0.003 0.000 1.009 758 K CA -0.323 55.959 56.287 -0.009 0.000 0.888 758 K CB 1.390 33.904 32.500 0.022 0.000 1.078 758 K HN 0.816 nan 8.250 nan 0.000 0.459 759 M N 1.215 120.792 119.600 -0.038 0.000 2.779 759 M HA 0.452 4.938 4.480 0.009 0.000 0.277 759 M C -1.328 174.955 176.300 -0.028 0.000 1.284 759 M CA -1.110 54.185 55.300 -0.008 0.000 0.801 759 M CB 0.971 33.568 32.600 -0.005 0.000 1.712 759 M HN 0.248 nan 8.290 nan 0.000 0.453 760 L N 2.063 123.296 121.223 0.016 0.000 2.371 760 L HA 0.384 4.729 4.340 0.009 0.000 0.272 760 L C 0.034 176.897 176.870 -0.012 0.000 1.124 760 L CA -0.589 54.265 54.840 0.024 0.000 0.816 760 L CB 0.998 43.088 42.059 0.052 0.000 1.129 760 L HN 0.691 nan 8.230 nan 0.000 0.448 761 K N 0.814 121.199 120.400 -0.024 0.000 2.132 761 K HA 0.140 4.465 4.320 0.009 0.000 0.240 761 K C -0.074 176.523 176.600 -0.005 0.000 1.036 761 K CA -0.731 55.541 56.287 -0.024 0.000 0.888 761 K CB 0.170 32.651 32.500 -0.032 0.000 1.071 761 K HN 0.295 nan 8.250 nan 0.000 0.502 762 E N 1.911 122.107 120.200 -0.006 0.000 2.502 762 E HA -0.065 4.290 4.350 0.009 0.000 0.261 762 E C -0.312 176.290 176.600 0.003 0.000 0.974 762 E CA 0.004 56.404 56.400 -0.000 0.000 0.936 762 E CB -0.375 29.324 29.700 -0.002 0.000 0.926 762 E HN 0.711 nan 8.360 nan 0.000 0.459 763 N N -1.376 117.327 118.700 0.006 0.000 2.783 763 N HA -0.177 4.568 4.740 0.009 0.000 0.247 763 N C -0.310 175.207 175.510 0.011 0.000 1.089 763 N CA 0.823 53.877 53.050 0.007 0.000 0.690 763 N CB -1.855 36.635 38.487 0.005 0.000 0.991 763 N HN 0.756 nan 8.380 nan 0.000 0.552 764 A N 0.185 123.014 122.820 0.016 0.000 2.498 764 A HA 0.477 4.802 4.320 0.009 0.000 0.239 764 A C 1.048 178.644 177.584 0.020 0.000 1.068 764 A CA 0.466 52.519 52.037 0.026 0.000 0.766 764 A CB 0.351 19.373 19.000 0.037 0.000 1.003 764 A HN 0.591 nan 8.150 nan 0.000 0.497 765 S N 2.018 117.731 115.700 0.022 0.000 2.713 765 S HA 0.555 5.030 4.470 0.009 0.000 0.283 765 S C -1.998 172.604 174.600 0.002 0.000 1.161 765 S CA -1.104 57.102 58.200 0.011 0.000 0.999 765 S CB 0.864 64.070 63.200 0.011 0.000 1.039 765 S HN 0.400 nan 8.310 nan 0.000 0.548 766 P HA -0.111 nan 4.420 nan 0.000 0.216 766 P C 1.694 178.972 177.300 -0.036 0.000 1.150 766 P CA 1.437 64.525 63.100 -0.020 0.000 0.843 766 P CB -0.114 31.576 31.700 -0.017 0.000 0.787 767 S N -0.963 114.719 115.700 -0.029 0.000 2.382 767 S HA -0.192 4.283 4.470 0.009 0.000 0.228 767 S C 1.803 176.365 174.600 -0.063 0.000 1.027 767 S CA 1.388 59.561 58.200 -0.045 0.000 0.991 767 S CB -0.610 62.575 63.200 -0.025 0.000 0.823 767 S HN 0.192 nan 8.310 nan 0.000 0.469 768 E N 0.144 120.338 120.200 -0.010 0.000 2.112 768 E HA -0.042 4.313 4.350 0.009 0.000 0.190 768 E C 2.015 178.597 176.600 -0.030 0.000 0.979 768 E CA 0.951 57.382 56.400 0.052 0.000 0.814 768 E CB -0.213 29.583 29.700 0.160 0.000 0.762 768 E HN 0.395 nan 8.360 nan 0.000 0.460 769 L N 1.530 122.732 121.223 -0.035 0.000 2.017 769 L HA -0.164 4.182 4.340 0.009 0.000 0.208 769 L C 2.366 179.136 176.870 -0.166 0.000 1.073 769 L CA 1.813 56.609 54.840 -0.074 0.000 0.745 769 L CB -0.337 41.690 42.059 -0.053 0.000 0.894 769 L HN -0.083 nan 8.230 nan 0.000 0.432 770 R N -0.574 119.830 120.500 -0.159 0.000 2.083 770 R HA -0.202 4.143 4.340 0.009 0.000 0.237 770 R C 1.957 178.090 176.300 -0.279 0.000 1.137 770 R CA 1.989 57.981 56.100 -0.181 0.000 0.951 770 R CB -0.470 29.750 30.300 -0.132 0.000 0.851 770 R HN 0.414 nan 8.270 nan 0.000 0.434 771 D N 0.594 120.758 120.400 -0.393 0.000 2.116 771 D HA -0.199 4.447 4.640 0.009 0.000 0.193 771 D C 1.832 177.562 176.300 -0.950 0.000 0.998 771 D CA 1.200 54.789 54.000 -0.684 0.000 0.836 771 D CB -0.290 39.995 40.800 -0.859 0.000 0.951 771 D HN 0.193 nan 8.370 nan 0.000 0.449 772 L N 0.467 121.115 121.223 -0.958 0.000 2.046 772 L HA -0.102 4.244 4.340 0.009 0.000 0.208 772 L C 2.186 178.925 176.870 -0.218 0.000 1.077 772 L CA 1.391 55.954 54.840 -0.462 0.000 0.747 772 L CB -0.531 41.566 42.059 0.063 0.000 0.896 772 L HN 0.039 nan 8.230 nan 0.000 0.432 773 L N -1.563 119.517 121.223 -0.238 0.000 2.141 773 L HA -0.167 4.178 4.340 0.009 0.000 0.209 773 L C 2.645 179.459 176.870 -0.092 0.000 1.094 773 L CA 1.259 55.992 54.840 -0.178 0.000 0.763 773 L CB -0.663 41.246 42.059 -0.249 0.000 0.908 773 L HN 0.293 nan 8.230 nan 0.000 0.437 774 S N -0.204 115.399 115.700 -0.163 0.000 2.345 774 S HA -0.245 4.230 4.470 0.009 0.000 0.220 774 S C 1.938 176.478 174.600 -0.101 0.000 1.031 774 S CA 1.659 59.776 58.200 -0.138 0.000 0.996 774 S CB -0.069 63.022 63.200 -0.183 0.000 0.882 774 S HN 0.493 nan 8.310 nan 0.000 0.445 775 E N -0.167 119.971 120.200 -0.103 0.000 2.086 775 E HA -0.239 4.116 4.350 0.009 0.000 0.200 775 E C 1.823 178.438 176.600 0.024 0.000 1.012 775 E CA 1.776 58.182 56.400 0.010 0.000 0.812 775 E CB -0.484 29.264 29.700 0.080 0.000 0.743 775 E HN 0.555 nan 8.360 nan 0.000 0.453 776 F N 1.900 121.772 119.950 -0.130 0.000 2.161 776 F HA -0.178 4.353 4.527 0.006 0.000 0.300 776 F C 2.008 177.680 175.800 -0.212 0.000 1.089 776 F CA 1.945 59.847 58.000 -0.163 0.000 1.282 776 F CB -0.578 38.353 39.000 -0.116 0.000 1.010 776 F HN 0.122 nan 8.300 nan 0.000 0.485 777 N N 0.072 118.612 118.700 -0.267 0.000 2.331 777 N HA -0.117 4.628 4.740 0.009 0.000 0.180 777 N C 1.813 177.141 175.510 -0.302 0.000 1.019 777 N CA 1.268 54.110 53.050 -0.347 0.000 0.881 777 N CB 0.124 38.510 38.487 -0.168 0.000 0.972 777 N HN 0.267 nan 8.380 nan 0.000 0.435 778 V N 1.633 121.407 119.914 -0.232 0.000 2.323 778 V HA -0.136 3.989 4.120 0.009 0.000 0.244 778 V C 2.426 178.313 176.094 -0.345 0.000 1.041 778 V CA 0.966 63.132 62.300 -0.224 0.000 1.025 778 V CB -0.364 31.387 31.823 -0.120 0.000 0.656 778 V HN 0.271 nan 8.190 nan 0.000 0.451 779 L N -0.344 120.632 121.223 -0.411 0.000 2.191 779 L HA -0.165 4.180 4.340 0.009 0.000 0.212 779 L C 2.526 179.098 176.870 -0.497 0.000 1.103 779 L CA 1.387 55.947 54.840 -0.467 0.000 0.769 779 L CB -0.665 41.169 42.059 -0.375 0.000 0.908 779 L HN 0.323 nan 8.230 nan 0.000 0.438 780 K N 0.163 120.165 120.400 -0.665 0.000 2.152 780 K HA -0.219 4.106 4.320 0.009 0.000 0.206 780 K C 1.767 178.250 176.600 -0.194 0.000 1.048 780 K CA 1.381 57.248 56.287 -0.701 0.000 0.933 780 K CB -0.123 31.922 32.500 -0.759 0.000 0.721 780 K HN 0.463 nan 8.250 nan 0.000 0.447 781 Q N -0.009 119.683 119.800 -0.180 0.000 2.319 781 Q HA 0.118 4.463 4.340 0.009 0.000 0.202 781 Q C -0.456 175.536 176.000 -0.013 0.000 0.896 781 Q CA -0.083 55.682 55.803 -0.062 0.000 0.942 781 Q CB 1.076 29.763 28.738 -0.085 0.000 1.083 781 Q HN -0.057 nan 8.270 nan 0.000 0.510 782 V N 1.086 120.970 119.914 -0.050 0.000 2.604 782 V HA 0.430 4.555 4.120 0.009 0.000 0.305 782 V C -1.223 174.889 176.094 0.031 0.000 1.043 782 V CA -0.798 61.518 62.300 0.027 0.000 0.888 782 V CB 2.007 33.751 31.823 -0.132 0.000 0.995 782 V HN 0.158 nan 8.190 nan 0.000 0.429 783 N N 2.705 121.465 118.700 0.100 0.000 2.616 783 N HA 0.447 5.192 4.740 0.009 0.000 0.281 783 N C -1.543 173.808 175.510 -0.265 0.000 1.145 783 N CA -0.444 52.579 53.050 -0.044 0.000 0.919 783 N CB 0.813 39.303 38.487 0.004 0.000 1.509 783 N HN 0.837 nan 8.380 nan 0.000 0.537 784 H N 3.551 122.393 119.070 -0.380 0.000 3.140 784 H HA 0.247 4.808 4.556 0.009 0.000 0.336 784 H C -2.425 172.721 175.328 -0.303 0.000 1.142 784 H CA -1.087 54.658 56.048 -0.505 0.000 1.308 784 H CB 2.290 31.563 29.762 -0.815 0.000 1.970 784 H HN 0.357 nan 8.280 nan 0.000 0.521 785 P HA -0.094 nan 4.420 nan 0.000 0.223 785 P C 0.507 177.569 177.300 -0.398 0.000 1.144 785 P CA 1.165 63.970 63.100 -0.492 0.000 0.783 785 P CB 0.284 31.614 31.700 -0.618 0.000 0.771 786 H N -1.341 117.836 119.070 0.179 0.000 2.486 786 H HA 0.334 4.894 4.556 0.008 0.000 0.284 786 H C 0.028 175.437 175.328 0.136 0.000 1.103 786 H CA -0.264 55.884 56.048 0.167 0.000 1.089 786 H CB 0.657 30.504 29.762 0.142 0.000 1.603 786 H HN -0.029 nan 8.280 nan 0.000 0.557 787 V N 1.682 121.722 119.914 0.209 0.000 2.540 787 V HA 0.140 4.266 4.120 0.009 0.000 0.302 787 V C 0.426 176.576 176.094 0.093 0.000 1.035 787 V CA -1.033 61.376 62.300 0.182 0.000 0.873 787 V CB 2.623 34.542 31.823 0.160 0.000 0.992 787 V HN 0.055 nan 8.190 nan 0.000 0.428 788 I N 4.217 124.866 120.570 0.131 0.000 2.845 788 I HA 0.002 4.177 4.170 0.009 0.000 0.296 788 I C 0.601 176.675 176.117 -0.073 0.000 1.216 788 I CA 1.045 62.370 61.300 0.042 0.000 1.438 788 I CB 0.711 38.770 38.000 0.098 0.000 1.342 788 I HN 0.577 nan 8.210 nan 0.000 0.577 789 K N 7.241 127.548 120.400 -0.156 0.000 2.156 789 K HA 0.468 4.793 4.320 0.009 0.000 0.271 789 K C -0.817 175.524 176.600 -0.431 0.000 0.995 789 K CA -0.759 55.363 56.287 -0.276 0.000 0.890 789 K CB 1.113 33.428 32.500 -0.309 0.000 1.073 789 K HN 0.540 nan 8.250 nan 0.000 0.454 790 L N 4.505 125.537 121.223 -0.319 0.000 2.289 790 L HA 0.437 4.782 4.340 0.009 0.000 0.285 790 L C -0.227 176.608 176.870 -0.058 0.000 1.049 790 L CA 0.317 55.018 54.840 -0.232 0.000 0.804 790 L CB 1.025 42.936 42.059 -0.247 0.000 1.195 790 L HN 0.904 nan 8.230 nan 0.000 0.428 791 Y N 3.782 124.209 120.300 0.212 0.000 2.483 791 Y HA 0.618 5.173 4.550 0.009 0.000 0.258 791 Y C 1.282 177.387 175.900 0.341 0.000 1.083 791 Y CA -0.008 58.235 58.100 0.238 0.000 1.283 791 Y CB 0.874 39.349 38.460 0.025 0.000 1.178 791 Y HN 0.772 nan 8.280 nan 0.000 0.515 792 G N -0.076 109.020 108.800 0.493 0.000 2.336 792 G HA2 0.560 4.525 3.960 0.009 0.000 0.286 792 G HA3 0.560 4.525 3.960 0.009 0.000 0.286 792 G C -2.007 173.087 174.900 0.323 0.000 1.269 792 G CA -0.237 45.177 45.100 0.522 0.000 0.873 792 G HN 0.264 nan 8.290 nan 0.000 0.494 793 A N -1.813 121.171 122.820 0.273 0.000 2.604 793 A HA 0.669 4.994 4.320 0.009 0.000 0.295 793 A C -1.113 176.569 177.584 0.163 0.000 1.067 793 A CA -0.151 51.922 52.037 0.060 0.000 0.683 793 A CB 1.192 20.008 19.000 -0.306 0.000 1.281 793 A HN 1.733 nan 8.150 nan 0.000 0.407 794 C N 2.070 121.439 119.300 0.115 0.000 2.293 794 C HA 0.648 5.113 4.460 0.009 0.000 0.323 794 C C 1.283 176.332 174.990 0.099 0.000 1.240 794 C CA 0.137 59.236 59.018 0.134 0.000 1.497 794 C CB 0.125 27.957 27.740 0.154 0.000 2.171 794 C HN 1.028 nan 8.230 nan 0.000 0.465 795 S N 0.158 115.925 115.700 0.112 0.000 2.733 795 S HA 0.172 4.647 4.470 0.009 0.000 0.247 795 S C 0.985 175.654 174.600 0.117 0.000 1.043 795 S CA 0.579 58.876 58.200 0.163 0.000 1.066 795 S CB 0.104 63.510 63.200 0.343 0.000 1.045 795 S HN 0.826 nan 8.310 nan 0.000 0.586 796 Q N 1.388 121.230 119.800 0.070 0.000 2.423 796 Q HA 0.267 4.612 4.340 0.009 0.000 0.231 796 Q C 1.338 177.362 176.000 0.040 0.000 0.894 796 Q CA 0.870 56.700 55.803 0.045 0.000 0.938 796 Q CB -0.594 28.158 28.738 0.023 0.000 1.079 796 Q HN 0.569 nan 8.270 nan 0.000 0.552 797 D N -1.067 119.358 120.400 0.041 0.000 2.367 797 D HA 0.337 4.982 4.640 0.009 0.000 0.207 797 D C 0.924 177.244 176.300 0.035 0.000 1.034 797 D CA 1.193 55.213 54.000 0.032 0.000 0.861 797 D CB 1.476 42.292 40.800 0.027 0.000 0.943 797 D HN 0.541 nan 8.370 nan 0.000 0.515 798 G N 0.553 109.379 108.800 0.043 0.000 2.485 798 G HA2 0.292 4.257 3.960 0.009 0.000 0.182 798 G HA3 0.292 4.257 3.960 0.009 0.000 0.182 798 G C -2.612 172.314 174.900 0.043 0.000 1.172 798 G CA -0.714 44.410 45.100 0.039 0.000 0.996 798 G HN -0.113 nan 8.290 nan 0.000 0.496 799 P HA 0.477 nan 4.420 nan 0.000 0.275 799 P C -0.375 176.945 177.300 0.033 0.000 1.228 799 P CA -0.595 62.524 63.100 0.031 0.000 0.786 799 P CB 0.844 32.558 31.700 0.024 0.000 0.927 800 L N 3.430 124.665 121.223 0.019 0.000 2.584 800 L HA 0.092 4.437 4.340 0.009 0.000 0.272 800 L C -0.862 176.002 176.870 -0.011 0.000 1.195 800 L CA 0.849 55.686 54.840 -0.005 0.000 0.920 800 L CB -0.837 41.177 42.059 -0.076 0.000 1.173 800 L HN 0.189 nan 8.230 nan 0.000 0.489 801 L N 6.597 127.813 121.223 -0.012 0.000 2.385 801 L HA 0.491 4.836 4.340 0.009 0.000 0.273 801 L C -0.811 176.037 176.870 -0.037 0.000 0.990 801 L CA -0.711 54.129 54.840 0.001 0.000 0.821 801 L CB 1.626 43.712 42.059 0.044 0.000 1.279 801 L HN 0.467 nan 8.230 nan 0.000 0.412 802 L N 4.393 125.600 121.223 -0.026 0.000 2.295 802 L HA 0.539 4.884 4.340 0.009 0.000 0.285 802 L C -0.402 176.494 176.870 0.042 0.000 1.035 802 L CA -0.489 54.339 54.840 -0.021 0.000 0.806 802 L CB 1.797 43.865 42.059 0.016 0.000 1.214 802 L HN 0.503 nan 8.230 nan 0.000 0.426 803 I N 4.662 125.274 120.570 0.071 0.000 2.307 803 I HA 0.334 4.509 4.170 0.009 0.000 0.289 803 I C 0.070 176.275 176.117 0.146 0.000 1.021 803 I CA -0.572 60.786 61.300 0.097 0.000 1.224 803 I CB 1.348 39.368 38.000 0.035 0.000 1.376 803 I HN 0.371 nan 8.210 nan 0.000 0.470 804 V N 1.766 121.758 119.914 0.129 0.000 3.126 804 V HA 0.512 4.638 4.120 0.009 0.000 0.314 804 V C -0.049 176.108 176.094 0.106 0.000 1.138 804 V CA -1.065 61.247 62.300 0.021 0.000 1.034 804 V CB 1.743 33.574 31.823 0.013 0.000 1.075 804 V HN 0.761 nan 8.190 nan 0.000 0.442 805 E N 0.827 120.972 120.200 -0.091 0.000 2.529 805 E HA -0.031 4.324 4.350 0.009 0.000 0.259 805 E C -1.356 175.349 176.600 0.176 0.000 0.966 805 E CA 0.000 56.454 56.400 0.089 0.000 0.937 805 E CB 0.240 29.902 29.700 -0.062 0.000 0.923 805 E HN 0.754 nan 8.360 nan 0.000 0.468 806 Y N 3.726 124.088 120.300 0.102 0.000 2.365 806 Y HA 0.411 4.965 4.550 0.007 0.000 0.340 806 Y C -0.592 175.317 175.900 0.015 0.000 1.016 806 Y CA -0.704 57.425 58.100 0.047 0.000 1.196 806 Y CB 0.900 39.385 38.460 0.042 0.000 1.167 806 Y HN 0.508 nan 8.280 nan 0.000 0.509 807 A N 7.716 130.245 122.820 -0.486 0.000 2.280 807 A HA 0.253 4.578 4.320 0.009 0.000 0.320 807 A C 1.293 178.383 177.584 -0.823 0.000 1.366 807 A CA -0.645 51.112 52.037 -0.468 0.000 0.938 807 A CB 0.276 19.129 19.000 -0.244 0.000 1.157 807 A HN 1.026 nan 8.150 nan 0.000 0.536 808 K N 2.056 121.960 120.400 -0.826 0.000 2.189 808 K HA -0.223 4.103 4.320 0.009 0.000 0.207 808 K C 0.173 176.405 176.600 -0.613 0.000 1.046 808 K CA 2.222 58.048 56.287 -0.768 0.000 0.928 808 K CB -0.246 31.884 32.500 -0.617 0.000 0.720 808 K HN 0.830 nan 8.250 nan 0.000 0.458 809 Y N 0.092 120.294 120.300 -0.162 0.000 2.457 809 Y HA 0.187 4.742 4.550 0.007 0.000 0.263 809 Y C 1.335 177.236 175.900 0.001 0.000 1.164 809 Y CA -0.082 58.011 58.100 -0.012 0.000 1.274 809 Y CB 0.768 39.239 38.460 0.018 0.000 1.097 809 Y HN 0.399 nan 8.280 nan 0.000 0.523 810 G N 0.725 109.514 108.800 -0.018 0.000 2.553 810 G HA2 -0.296 3.669 3.960 0.009 0.000 0.242 810 G HA3 -0.296 3.669 3.960 0.009 0.000 0.242 810 G C -0.033 174.867 174.900 -0.000 0.000 1.277 810 G CA -0.316 44.781 45.100 -0.006 0.000 0.910 810 G HN 0.543 nan 8.290 nan 0.000 0.576 811 S N -0.471 115.244 115.700 0.025 0.000 2.592 811 S HA 0.489 4.964 4.470 0.009 0.000 0.271 811 S C 1.499 176.125 174.600 0.044 0.000 1.326 811 S CA 0.374 58.581 58.200 0.012 0.000 1.024 811 S CB 1.630 64.837 63.200 0.012 0.000 0.921 811 S HN 1.889 nan 8.310 nan 0.000 0.527 812 L N 2.049 123.274 121.223 0.003 0.000 2.046 812 L HA 0.003 4.348 4.340 0.009 0.000 0.208 812 L C 2.749 179.686 176.870 0.112 0.000 1.077 812 L CA 1.911 56.763 54.840 0.020 0.000 0.747 812 L CB -1.015 41.023 42.059 -0.036 0.000 0.896 812 L HN 0.966 nan 8.230 nan 0.000 0.432 813 R N -0.629 119.925 120.500 0.091 0.000 2.115 813 R HA -0.204 4.141 4.340 0.009 0.000 0.239 813 R C 2.180 178.544 176.300 0.106 0.000 1.133 813 R CA 1.969 58.133 56.100 0.107 0.000 0.935 813 R CB -1.089 29.268 30.300 0.096 0.000 0.853 813 R HN 0.548 nan 8.270 nan 0.000 0.433 814 G N -0.049 108.810 108.800 0.098 0.000 2.440 814 G HA2 -0.324 3.641 3.960 0.009 0.000 0.218 814 G HA3 -0.324 3.641 3.960 0.009 0.000 0.218 814 G C 1.314 176.278 174.900 0.107 0.000 1.154 814 G CA 0.787 45.941 45.100 0.091 0.000 0.767 814 G HN 0.422 nan 8.290 nan 0.000 0.552 815 F N 1.167 121.117 119.950 -0.000 0.000 2.095 815 F HA -0.023 4.508 4.527 0.007 0.000 0.298 815 F C 2.515 178.310 175.800 -0.008 0.000 1.104 815 F CA 1.369 59.358 58.000 -0.019 0.000 1.232 815 F CB -0.188 38.769 39.000 -0.072 0.000 0.987 815 F HN 0.047 nan 8.300 nan 0.000 0.475 816 L N -0.314 120.992 121.223 0.138 0.000 2.131 816 L HA -0.172 4.173 4.340 0.009 0.000 0.210 816 L C 2.459 179.319 176.870 -0.017 0.000 1.092 816 L CA 1.244 56.123 54.840 0.065 0.000 0.759 816 L CB -0.560 41.577 42.059 0.130 0.000 0.903 816 L HN 0.060 nan 8.230 nan 0.000 0.435 817 R N -0.120 120.377 120.500 -0.004 0.000 2.200 817 R HA -0.070 4.275 4.340 0.009 0.000 0.208 817 R C 1.782 178.054 176.300 -0.047 0.000 1.033 817 R CA 0.554 56.647 56.100 -0.011 0.000 1.000 817 R CB -0.004 30.308 30.300 0.021 0.000 0.906 817 R HN 0.374 nan 8.270 nan 0.000 0.462 818 E N 0.249 120.396 120.200 -0.089 0.000 2.478 818 E HA 0.007 4.362 4.350 0.009 0.000 0.198 818 E C -0.091 176.415 176.600 -0.158 0.000 1.046 818 E CA 0.242 56.569 56.400 -0.120 0.000 0.870 818 E CB 0.380 29.985 29.700 -0.159 0.000 0.818 818 E HN 0.108 nan 8.360 nan 0.000 0.527 819 S N -0.526 115.076 115.700 -0.164 0.000 2.713 819 S HA 0.744 5.219 4.470 0.009 0.000 0.283 819 S C 0.310 174.856 174.600 -0.091 0.000 1.161 819 S CA -0.690 57.415 58.200 -0.158 0.000 0.999 819 S CB 1.605 64.701 63.200 -0.173 0.000 1.039 819 S HN 0.273 nan 8.310 nan 0.000 0.548 820 R N -0.114 120.340 120.500 -0.077 0.000 2.950 820 R HA 0.884 5.229 4.340 0.009 0.000 0.253 820 R C -0.392 175.878 176.300 -0.049 0.000 1.168 820 R CA -0.513 55.553 56.100 -0.056 0.000 1.014 820 R CB -0.593 29.678 30.300 -0.049 0.000 1.228 820 R HN 0.910 nan 8.270 nan 0.000 0.487 821 K N -0.104 120.268 120.400 -0.046 0.000 2.123 821 K HA 0.881 5.206 4.320 0.009 0.000 0.248 821 K C -0.372 176.204 176.600 -0.041 0.000 0.969 821 K CA -0.091 56.169 56.287 -0.045 0.000 0.882 821 K CB 1.663 34.133 32.500 -0.050 0.000 1.080 821 K HN 1.111 nan 8.250 nan 0.000 0.441 845 A N 4.763 127.547 122.820 -0.059 0.000 2.273 845 A HA 0.805 5.130 4.320 0.009 0.000 0.315 845 A C -0.512 177.057 177.584 -0.025 0.000 1.256 845 A CA -0.531 51.481 52.037 -0.041 0.000 0.851 845 A CB 0.649 19.631 19.000 -0.031 0.000 1.172 845 A HN 0.648 nan 8.150 nan 0.000 0.508 846 L N 2.620 123.829 121.223 -0.025 0.000 2.329 846 L HA 0.552 4.897 4.340 0.009 0.000 0.279 846 L C 0.916 177.759 176.870 -0.046 0.000 1.014 846 L CA -0.689 54.143 54.840 -0.013 0.000 0.814 846 L CB 2.294 44.373 42.059 0.034 0.000 1.257 846 L HN 0.853 nan 8.230 nan 0.000 0.424 847 T N -1.333 113.179 114.554 -0.070 0.000 2.824 847 T HA 0.202 4.557 4.350 0.009 0.000 0.277 847 T C 0.813 175.451 174.700 -0.105 0.000 0.975 847 T CA -0.665 61.387 62.100 -0.079 0.000 0.966 847 T CB 1.082 69.903 68.868 -0.077 0.000 1.054 847 T HN 0.560 nan 8.240 nan 0.000 0.533 848 M N 1.235 120.781 119.600 -0.090 0.000 2.296 848 M HA 0.171 4.656 4.480 0.009 0.000 0.265 848 M C 2.141 178.368 176.300 -0.122 0.000 1.064 848 M CA 1.775 57.018 55.300 -0.095 0.000 1.109 848 M CB -1.302 31.256 32.600 -0.070 0.000 1.396 848 M HN 0.897 nan 8.290 nan 0.000 0.430 849 G N -0.338 108.387 108.800 -0.124 0.000 2.418 849 G HA2 -0.217 3.748 3.960 0.009 0.000 0.217 849 G HA3 -0.217 3.748 3.960 0.009 0.000 0.217 849 G C 1.266 176.027 174.900 -0.233 0.000 1.158 849 G CA 1.065 46.079 45.100 -0.143 0.000 0.771 849 G HN 0.440 nan 8.290 nan 0.000 0.545 850 D N 0.786 121.005 120.400 -0.302 0.000 2.092 850 D HA -0.103 4.542 4.640 0.009 0.000 0.193 850 D C 2.700 178.386 176.300 -1.022 0.000 0.994 850 D CA 0.707 54.337 54.000 -0.615 0.000 0.828 850 D CB -0.343 40.179 40.800 -0.462 0.000 0.963 850 D HN 0.298 nan 8.370 nan 0.000 0.450 851 L N 0.525 121.414 121.223 -0.558 0.000 2.042 851 L HA -0.148 4.197 4.340 0.009 0.000 0.210 851 L C 2.644 179.418 176.870 -0.160 0.000 1.076 851 L CA 0.775 55.426 54.840 -0.315 0.000 0.749 851 L CB -0.460 41.536 42.059 -0.105 0.000 0.893 851 L HN 0.011 nan 8.230 nan 0.000 0.432 852 I N -0.583 119.907 120.570 -0.133 0.000 2.226 852 I HA -0.294 3.882 4.170 0.009 0.000 0.245 852 I C 2.909 179.053 176.117 0.045 0.000 1.100 852 I CA 1.348 62.638 61.300 -0.017 0.000 1.374 852 I CB -0.284 37.698 38.000 -0.031 0.000 1.057 852 I HN 0.236 nan 8.210 nan 0.000 0.413 853 S N 0.911 116.565 115.700 -0.077 0.000 2.359 853 S HA -0.192 4.283 4.470 0.009 0.000 0.224 853 S C 2.074 176.831 174.600 0.262 0.000 1.035 853 S CA 1.517 59.737 58.200 0.034 0.000 1.018 853 S CB -0.315 62.819 63.200 -0.110 0.000 0.876 853 S HN 0.290 nan 8.310 nan 0.000 0.448 854 F N 2.191 122.205 119.950 0.108 0.000 2.069 854 F HA 0.058 4.591 4.527 0.010 0.000 0.298 854 F C 2.886 178.745 175.800 0.098 0.000 1.113 854 F CA 0.402 58.443 58.000 0.068 0.000 1.214 854 F CB -1.702 37.321 39.000 0.039 0.000 0.978 854 F HN 0.321 nan 8.300 nan 0.000 0.474 855 A N -0.839 122.179 122.820 0.330 0.000 1.933 855 A HA -0.252 4.073 4.320 0.009 0.000 0.218 855 A C 2.171 180.005 177.584 0.417 0.000 1.175 855 A CA 1.519 53.753 52.037 0.329 0.000 0.628 855 A CB -1.681 17.476 19.000 0.261 0.000 0.814 855 A HN 0.599 nan 8.150 nan 0.000 0.444 856 W N 0.684 122.085 121.300 0.169 0.000 2.381 856 W HA -0.185 4.480 4.660 0.010 0.000 0.301 856 W C 2.260 178.804 176.519 0.041 0.000 1.205 856 W CA 1.920 59.330 57.345 0.109 0.000 1.285 856 W CB -0.179 29.321 29.460 0.066 0.000 1.133 856 W HN 0.455 nan 8.180 nan 0.000 0.521 857 Q N 0.233 120.046 119.800 0.022 0.000 2.084 857 Q HA -0.216 4.129 4.340 0.009 0.000 0.202 857 Q C 2.186 177.921 176.000 -0.443 0.000 0.978 857 Q CA 2.240 57.742 55.803 -0.501 0.000 0.844 857 Q CB -0.518 27.851 28.738 -0.615 0.000 0.898 857 Q HN 0.417 nan 8.270 nan 0.000 0.426 858 I N 0.179 120.662 120.570 -0.145 0.000 2.179 858 I HA -0.281 3.894 4.170 0.009 0.000 0.242 858 I C 2.602 178.631 176.117 -0.147 0.000 1.088 858 I CA 0.965 62.240 61.300 -0.042 0.000 1.357 858 I CB -0.344 37.758 38.000 0.171 0.000 1.051 858 I HN 0.149 nan 8.210 nan 0.000 0.409 859 S N 0.052 115.661 115.700 -0.152 0.000 2.383 859 S HA -0.215 4.260 4.470 0.009 0.000 0.229 859 S C 2.088 176.400 174.600 -0.481 0.000 1.030 859 S CA 1.336 59.284 58.200 -0.420 0.000 1.002 859 S CB -0.125 62.890 63.200 -0.309 0.000 0.829 859 S HN 0.365 nan 8.310 nan 0.000 0.467 860 Q N 0.339 119.806 119.800 -0.556 0.000 2.096 860 Q HA -0.064 4.281 4.340 0.009 0.000 0.204 860 Q C 2.376 178.150 176.000 -0.376 0.000 0.982 860 Q CA 1.641 57.169 55.803 -0.460 0.000 0.850 860 Q CB -1.276 27.112 28.738 -0.583 0.000 0.901 860 Q HN 0.660 nan 8.270 nan 0.000 0.422 861 G N 0.696 109.275 108.800 -0.368 0.000 2.446 861 G HA2 -0.246 3.719 3.960 0.009 0.000 0.217 861 G HA3 -0.246 3.719 3.960 0.009 0.000 0.217 861 G C 1.407 176.082 174.900 -0.375 0.000 1.168 861 G CA 0.909 45.742 45.100 -0.445 0.000 0.771 861 G HN 0.178 nan 8.290 nan 0.000 0.551 862 M N 0.461 119.749 119.600 -0.520 0.000 2.159 862 M HA -0.073 4.412 4.480 0.009 0.000 0.263 862 M C 2.447 178.386 176.300 -0.602 0.000 1.063 862 M CA 1.252 56.076 55.300 -0.793 0.000 1.110 862 M CB -1.223 30.277 32.600 -1.833 0.000 1.374 862 M HN 0.506 nan 8.290 nan 0.000 0.411 863 Q N -0.854 118.687 119.800 -0.431 0.000 2.124 863 Q HA -0.233 4.112 4.340 0.009 0.000 0.202 863 Q C 2.150 178.106 176.000 -0.073 0.000 0.977 863 Q CA 1.571 57.301 55.803 -0.121 0.000 0.850 863 Q CB -0.321 28.389 28.738 -0.047 0.000 0.901 863 Q HN 0.579 nan 8.270 nan 0.000 0.429 864 Y N 0.625 120.781 120.300 -0.241 0.000 2.163 864 Y HA -0.201 4.354 4.550 0.007 0.000 0.288 864 Y C 1.736 177.566 175.900 -0.115 0.000 1.136 864 Y CA 1.700 59.691 58.100 -0.181 0.000 1.147 864 Y CB -0.201 38.054 38.460 -0.342 0.000 0.987 864 Y HN 0.091 nan 8.280 nan 0.000 0.509 865 L N 0.204 121.282 121.223 -0.241 0.000 2.046 865 L HA -0.228 4.117 4.340 0.009 0.000 0.208 865 L C 2.873 179.646 176.870 -0.161 0.000 1.077 865 L CA 1.220 55.933 54.840 -0.211 0.000 0.747 865 L CB -1.079 40.991 42.059 0.017 0.000 0.896 865 L HN 0.386 nan 8.230 nan 0.000 0.432 866 A N -0.002 122.763 122.820 -0.092 0.000 1.908 866 A HA -0.226 4.099 4.320 0.009 0.000 0.218 866 A C 2.260 179.816 177.584 -0.047 0.000 1.181 866 A CA 2.036 54.072 52.037 -0.000 0.000 0.627 866 A CB -0.652 18.423 19.000 0.125 0.000 0.818 866 A HN 0.363 nan 8.150 nan 0.000 0.445 867 E N -0.615 119.525 120.200 -0.099 0.000 2.118 867 E HA -0.156 4.199 4.350 0.009 0.000 0.195 867 E C 1.935 178.436 176.600 -0.166 0.000 0.992 867 E CA 1.338 57.672 56.400 -0.110 0.000 0.804 867 E CB -0.424 29.222 29.700 -0.090 0.000 0.741 867 E HN 0.652 nan 8.360 nan 0.000 0.458 868 M N -0.025 119.401 119.600 -0.290 0.000 2.686 868 M HA 0.092 4.577 4.480 0.009 0.000 0.246 868 M C 0.193 176.417 176.300 -0.128 0.000 1.096 868 M CA 0.831 55.980 55.300 -0.253 0.000 1.076 868 M CB -0.521 31.858 32.600 -0.367 0.000 1.504 868 M HN 0.008 nan 8.290 nan 0.000 0.524 869 K N 0.662 121.012 120.400 -0.085 0.000 3.203 869 K HA -0.106 4.219 4.320 0.009 0.000 0.270 869 K C -0.996 175.595 176.600 -0.015 0.000 1.132 869 K CA 0.374 56.642 56.287 -0.033 0.000 0.794 869 K CB -2.599 29.885 32.500 -0.027 0.000 1.270 869 K HN 0.381 nan 8.250 nan 0.000 0.491 870 L N 0.081 121.303 121.223 -0.003 0.000 2.409 870 L HA 0.451 4.796 4.340 0.009 0.000 0.272 870 L C 0.202 177.117 176.870 0.075 0.000 0.980 870 L CA -1.181 53.678 54.840 0.031 0.000 0.826 870 L CB 2.193 44.279 42.059 0.044 0.000 1.268 870 L HN -0.159 nan 8.230 nan 0.000 0.407 871 V N 2.288 122.251 119.914 0.080 0.000 2.465 871 V HA 0.129 4.254 4.120 0.009 0.000 0.279 871 V C 0.794 176.949 176.094 0.102 0.000 1.045 871 V CA -0.387 61.984 62.300 0.119 0.000 0.938 871 V CB 1.258 33.152 31.823 0.120 0.000 0.986 871 V HN 0.788 nan 8.190 nan 0.000 0.467 872 H N 4.515 123.605 119.070 0.034 0.000 2.451 872 H HA 0.095 4.656 4.556 0.008 0.000 0.294 872 H C 1.626 176.913 175.328 -0.068 0.000 1.028 872 H CA 1.489 57.508 56.048 -0.049 0.000 1.349 872 H CB 0.458 30.163 29.762 -0.095 0.000 1.444 872 H HN 0.769 nan 8.280 nan 0.000 0.538 873 R N -0.927 119.675 120.500 0.169 0.000 3.733 873 R HA -0.178 4.167 4.340 0.009 0.000 0.375 873 R C -0.130 176.262 176.300 0.153 0.000 0.588 873 R CA 1.650 57.806 56.100 0.094 0.000 1.567 873 R CB -1.464 28.722 30.300 -0.190 0.000 1.933 873 R HN 0.269 nan 8.270 nan 0.000 0.396 874 D N 0.680 121.215 120.400 0.226 0.000 2.980 874 D HA 0.194 4.840 4.640 0.009 0.000 0.333 874 D C -1.119 175.297 176.300 0.194 0.000 1.356 874 D CA -0.374 53.715 54.000 0.148 0.000 0.847 874 D CB 0.300 41.093 40.800 -0.012 0.000 1.122 874 D HN -0.035 nan 8.370 nan 0.000 0.475 875 L N 1.605 122.941 121.223 0.187 0.000 2.369 875 L HA 0.618 4.963 4.340 0.009 0.000 0.279 875 L C -0.358 176.574 176.870 0.103 0.000 1.108 875 L CA -0.018 54.849 54.840 0.046 0.000 0.852 875 L CB 0.297 42.436 42.059 0.134 0.000 1.169 875 L HN 0.217 nan 8.230 nan 0.000 0.452 876 A N 3.769 126.581 122.820 -0.015 0.000 2.601 876 A HA 0.684 5.009 4.320 0.009 0.000 0.291 876 A C 0.541 178.129 177.584 0.007 0.000 1.075 876 A CA -0.108 51.917 52.037 -0.020 0.000 0.671 876 A CB 0.312 18.936 19.000 -0.628 0.000 1.277 876 A HN 0.887 nan 8.150 nan 0.000 0.417 877 A N 0.819 123.709 122.820 0.116 0.000 1.948 877 A HA -0.178 4.147 4.320 0.009 0.000 0.220 877 A C 1.989 179.583 177.584 0.016 0.000 1.177 877 A CA 2.148 54.236 52.037 0.085 0.000 0.636 877 A CB -0.609 18.487 19.000 0.159 0.000 0.815 877 A HN 1.120 nan 8.150 nan 0.000 0.449 878 R N -0.079 120.401 120.500 -0.034 0.000 2.189 878 R HA -0.066 4.279 4.340 0.009 0.000 0.223 878 R C 0.647 176.909 176.300 -0.064 0.000 1.092 878 R CA 1.811 57.877 56.100 -0.057 0.000 0.989 878 R CB -0.708 29.532 30.300 -0.100 0.000 0.876 878 R HN 0.656 nan 8.270 nan 0.000 0.457 879 N N 0.216 118.870 118.700 -0.077 0.000 2.270 879 N HA 0.157 4.902 4.740 0.009 0.000 0.198 879 N C -0.651 174.828 175.510 -0.052 0.000 1.117 879 N CA -0.360 52.654 53.050 -0.060 0.000 0.845 879 N CB 0.498 38.950 38.487 -0.057 0.000 0.980 879 N HN 0.052 nan 8.380 nan 0.000 0.486 880 I N 1.857 122.398 120.570 -0.048 0.000 2.377 880 I HA 0.329 4.504 4.170 0.009 0.000 0.293 880 I C -0.008 176.075 176.117 -0.056 0.000 0.987 880 I CA -0.797 60.473 61.300 -0.049 0.000 1.185 880 I CB 1.155 39.125 38.000 -0.050 0.000 1.341 880 I HN -0.065 nan 8.210 nan 0.000 0.455 881 L N 5.599 126.787 121.223 -0.057 0.000 2.352 881 L HA 0.643 4.988 4.340 0.009 0.000 0.269 881 L C -0.308 176.476 176.870 -0.143 0.000 1.034 881 L CA -1.036 53.754 54.840 -0.084 0.000 0.806 881 L CB 1.868 43.886 42.059 -0.067 0.000 1.244 881 L HN 0.170 nan 8.230 nan 0.000 0.447 882 V N 1.558 121.361 119.914 -0.185 0.000 2.350 882 V HA 0.602 4.727 4.120 0.009 0.000 0.285 882 V C 0.378 176.401 176.094 -0.119 0.000 1.014 882 V CA -0.460 61.675 62.300 -0.275 0.000 0.831 882 V CB 0.997 32.448 31.823 -0.619 0.000 1.000 882 V HN 0.894 nan 8.190 nan 0.000 0.433 883 A N 3.777 126.548 122.820 -0.082 0.000 2.274 883 A HA 0.802 5.128 4.320 0.009 0.000 0.297 883 A C 0.678 178.287 177.584 0.042 0.000 1.191 883 A CA 0.162 52.163 52.037 -0.060 0.000 0.889 883 A CB 0.238 19.217 19.000 -0.036 0.000 1.294 883 A HN 1.091 nan 8.150 nan 0.000 0.506 884 E N -0.942 119.260 120.200 0.002 0.000 2.502 884 E HA 0.391 4.747 4.350 0.009 0.000 0.261 884 E C 1.255 177.941 176.600 0.143 0.000 0.974 884 E CA 0.626 57.076 56.400 0.084 0.000 0.936 884 E CB -0.813 28.915 29.700 0.046 0.000 0.926 884 E HN 2.593 nan 8.360 nan 0.000 0.459 885 G N 1.901 110.827 108.800 0.211 0.000 2.147 885 G HA2 -0.353 3.612 3.960 0.009 0.000 0.244 885 G HA3 -0.353 3.612 3.960 0.009 0.000 0.244 885 G C 0.777 175.755 174.900 0.129 0.000 1.005 885 G CA 0.552 45.746 45.100 0.156 0.000 0.713 885 G HN 1.468 nan 8.290 nan 0.000 0.515 886 R N -1.675 118.884 120.500 0.099 0.000 3.416 886 R HA -0.169 4.176 4.340 0.009 0.000 0.263 886 R C 0.258 176.522 176.300 -0.060 0.000 1.053 886 R CA 1.390 57.430 56.100 -0.100 0.000 0.705 886 R CB -0.843 29.425 30.300 -0.053 0.000 1.124 886 R HN 0.416 nan 8.270 nan 0.000 0.444 887 K N 0.983 121.391 120.400 0.014 0.000 2.234 887 K HA 0.242 4.567 4.320 0.009 0.000 0.282 887 K C 0.804 177.414 176.600 0.016 0.000 1.039 887 K CA -0.318 56.028 56.287 0.098 0.000 0.928 887 K CB 0.671 33.255 32.500 0.140 0.000 1.039 887 K HN 0.039 nan 8.250 nan 0.000 0.470 888 M N 2.773 122.400 119.600 0.045 0.000 2.200 888 M HA 0.158 4.643 4.480 0.009 0.000 0.355 888 M C 0.133 176.500 176.300 0.112 0.000 1.283 888 M CA 0.057 55.338 55.300 -0.032 0.000 1.124 888 M CB 0.146 32.685 32.600 -0.102 0.000 1.625 888 M HN 0.125 nan 8.290 nan 0.000 0.463 889 K N 4.470 124.893 120.400 0.038 0.000 2.463 889 K HA 0.534 4.859 4.320 0.009 0.000 0.255 889 K C -0.711 175.927 176.600 0.064 0.000 0.942 889 K CA -0.504 55.831 56.287 0.080 0.000 0.814 889 K CB 1.807 34.336 32.500 0.049 0.000 1.122 889 K HN 0.649 nan 8.250 nan 0.000 0.425 890 I N 2.567 123.199 120.570 0.103 0.000 2.533 890 I HA -0.037 4.138 4.170 0.009 0.000 0.284 890 I C 1.079 177.319 176.117 0.205 0.000 1.109 890 I CA 0.535 61.875 61.300 0.067 0.000 1.412 890 I CB 0.556 38.576 38.000 0.034 0.000 1.396 890 I HN 0.693 nan 8.210 nan 0.000 0.543 891 S N 3.177 118.931 115.700 0.091 0.000 2.874 891 S HA 0.497 4.972 4.470 0.009 0.000 0.318 891 S C -0.510 174.088 174.600 -0.003 0.000 1.109 891 S CA -0.848 57.453 58.200 0.168 0.000 0.878 891 S CB 1.260 64.531 63.200 0.118 0.000 1.307 891 S HN 0.690 nan 8.310 nan 0.000 0.592 892 D N -0.426 120.023 120.400 0.081 0.000 3.845 892 D HA -0.173 4.472 4.640 0.009 0.000 0.227 892 D C -0.739 175.432 176.300 -0.214 0.000 1.092 892 D CA 0.513 54.532 54.000 0.031 0.000 1.148 892 D CB -1.257 39.547 40.800 0.005 0.000 0.803 892 D HN 0.500 nan 8.370 nan 0.000 0.395 893 F N 1.029 120.966 119.950 -0.022 0.000 2.653 893 F HA 0.347 4.880 4.527 0.010 0.000 0.304 893 F C 2.305 178.010 175.800 -0.158 0.000 1.092 893 F CA 0.126 58.034 58.000 -0.153 0.000 1.279 893 F CB 0.487 39.437 39.000 -0.083 0.000 1.044 893 F HN 0.431 nan 8.300 nan 0.000 0.564 894 G N 0.515 109.328 108.800 0.021 0.000 2.469 894 G HA2 -0.233 3.733 3.960 0.009 0.000 0.220 894 G HA3 -0.233 3.733 3.960 0.009 0.000 0.220 894 G C 1.509 176.282 174.900 -0.212 0.000 1.136 894 G CA 0.913 45.907 45.100 -0.176 0.000 0.759 894 G HN 0.389 nan 8.290 nan 0.000 0.562 895 L N 1.006 122.110 121.223 -0.199 0.000 2.607 895 L HA 0.197 4.542 4.340 0.009 0.000 0.228 895 L C 0.716 177.443 176.870 -0.238 0.000 1.123 895 L CA -0.373 54.333 54.840 -0.223 0.000 0.890 895 L CB 0.218 42.148 42.059 -0.214 0.000 1.103 895 L HN 0.015 nan 8.230 nan 0.000 0.468 896 S N 0.940 116.505 115.700 -0.225 0.000 2.562 896 S HA 0.313 4.788 4.470 0.009 0.000 0.281 896 S C 0.152 174.698 174.600 -0.090 0.000 1.333 896 S CA -0.335 57.776 58.200 -0.149 0.000 1.052 896 S CB 0.752 63.946 63.200 -0.010 0.000 0.884 896 S HN 0.159 nan 8.310 nan 0.000 0.506 897 R N 1.398 121.861 120.500 -0.062 0.000 2.750 897 R HA 0.386 4.731 4.340 0.009 0.000 0.281 897 R C -1.081 175.210 176.300 -0.015 0.000 0.972 897 R CA -1.008 55.063 56.100 -0.048 0.000 0.912 897 R CB 1.086 31.350 30.300 -0.059 0.000 1.187 897 R HN 0.588 nan 8.270 nan 0.000 0.464 898 D N 1.160 121.548 120.400 -0.019 0.000 2.348 898 D HA 0.115 4.760 4.640 0.009 0.000 0.253 898 D C 0.588 176.890 176.300 0.003 0.000 1.161 898 D CA -0.025 53.968 54.000 -0.011 0.000 0.876 898 D CB 0.960 41.748 40.800 -0.019 0.000 1.160 898 D HN 0.311 nan 8.370 nan 0.000 0.459 899 V N 2.149 122.069 119.914 0.010 0.000 2.988 899 V HA 0.203 4.328 4.120 0.009 0.000 0.356 899 V C 0.149 176.250 176.094 0.013 0.000 1.380 899 V CA -0.797 61.515 62.300 0.021 0.000 1.184 899 V CB -1.001 30.846 31.823 0.041 0.000 1.204 899 V HN 0.470 nan 8.190 nan 0.000 0.530 900 Y N 0.001 120.302 120.300 0.002 0.000 2.573 900 Y HA 0.502 5.057 4.550 0.009 0.000 0.346 900 Y C 0.836 176.738 175.900 0.003 0.000 1.198 900 Y CA 0.994 59.093 58.100 -0.001 0.000 1.627 900 Y CB -0.257 38.197 38.460 -0.009 0.000 1.457 900 Y HN 0.755 nan 8.280 nan 0.000 0.483 901 E N 0.458 120.663 120.200 0.008 0.000 1.883 901 E HA -0.056 4.299 4.350 0.009 0.000 0.263 901 E C 0.863 177.471 176.600 0.013 0.000 1.061 901 E CA 0.684 57.089 56.400 0.009 0.000 1.846 901 E CB -0.697 29.008 29.700 0.008 0.000 3.533 901 E HN 0.494 nan 8.360 nan 0.000 1.003 902 E N 0.323 120.534 120.200 0.018 0.000 2.498 902 E HA 0.178 4.533 4.350 0.009 0.000 0.203 902 E C -0.136 176.481 176.600 0.028 0.000 1.013 902 E CA 0.687 57.100 56.400 0.022 0.000 0.927 902 E CB 0.452 30.167 29.700 0.024 0.000 1.012 902 E HN 0.460 nan 8.360 nan 0.000 0.482 903 D N 0.230 120.648 120.400 0.029 0.000 3.070 903 D HA -0.167 4.478 4.640 0.009 0.000 0.220 903 D C 0.098 176.429 176.300 0.052 0.000 1.176 903 D CA 1.684 55.706 54.000 0.037 0.000 0.924 903 D CB -1.328 39.491 40.800 0.031 0.000 1.124 903 D HN 0.568 nan 8.370 nan 0.000 0.411 907 K N 4.269 124.834 120.400 0.275 0.000 2.240 907 K HA 0.542 4.867 4.320 0.009 0.000 0.271 907 K C 0.960 177.738 176.600 0.296 0.000 1.018 907 K CA -0.687 55.736 56.287 0.226 0.000 0.874 907 K CB 1.463 34.088 32.500 0.208 0.000 1.098 907 K HN 0.684 nan 8.250 nan 0.000 0.458 908 R N 2.123 122.732 120.500 0.182 0.000 2.057 908 R HA -0.057 4.289 4.340 0.009 0.000 0.229 908 R C 0.706 177.139 176.300 0.221 0.000 1.136 908 R CA 1.506 57.695 56.100 0.149 0.000 0.952 908 R CB -0.128 30.209 30.300 0.062 0.000 0.848 908 R HN 0.790 nan 8.270 nan 0.000 0.430 909 S N 0.477 116.278 115.700 0.168 0.000 2.641 909 S HA 0.103 4.578 4.470 0.009 0.000 0.261 909 S C -0.078 174.629 174.600 0.180 0.000 1.257 909 S CA -0.865 57.427 58.200 0.153 0.000 0.983 909 S CB 0.886 64.130 63.200 0.072 0.000 0.990 909 S HN 0.157 nan 8.310 nan 0.000 0.572 910 Q N 0.602 120.466 119.800 0.106 0.000 2.327 910 Q HA 0.385 4.730 4.340 0.009 0.000 0.254 910 Q C 0.660 176.634 176.000 -0.044 0.000 0.952 910 Q CA 0.182 55.984 55.803 -0.001 0.000 0.884 910 Q CB 0.623 29.377 28.738 0.026 0.000 1.224 910 Q HN 0.888 nan 8.270 nan 0.000 0.422 911 G N 1.199 109.942 108.800 -0.095 0.000 2.606 911 G HA2 0.174 4.139 3.960 0.009 0.000 0.252 911 G HA3 0.174 4.139 3.960 0.009 0.000 0.252 911 G C 0.193 175.073 174.900 -0.034 0.000 1.206 911 G CA -0.494 44.578 45.100 -0.048 0.000 0.861 911 G HN 0.559 nan 8.290 nan 0.000 0.561 912 R N 0.022 120.497 120.500 -0.041 0.000 2.552 912 R HA 0.213 4.558 4.340 0.009 0.000 0.314 912 R C -0.102 176.183 176.300 -0.026 0.000 1.041 912 R CA -0.219 55.864 56.100 -0.028 0.000 1.076 912 R CB 0.215 30.499 30.300 -0.027 0.000 1.290 912 R HN 0.359 nan 8.270 nan 0.000 0.563 913 I N 2.124 122.685 120.570 -0.014 0.000 2.365 913 I HA 0.197 4.372 4.170 0.009 0.000 0.291 913 I C -1.997 174.143 176.117 0.037 0.000 1.004 913 I CA -2.424 58.880 61.300 0.007 0.000 1.311 913 I CB 0.982 39.012 38.000 0.051 0.000 1.401 913 I HN -0.252 nan 8.210 nan 0.000 0.491 914 P HA -0.067 nan 4.420 nan 0.000 0.260 914 P C 1.052 178.470 177.300 0.196 0.000 1.172 914 P CA 0.110 63.282 63.100 0.121 0.000 0.760 914 P CB 0.435 32.202 31.700 0.112 0.000 0.773 915 V N 4.213 124.177 119.914 0.084 0.000 2.370 915 V HA -0.278 3.848 4.120 0.009 0.000 0.252 915 V C 1.745 177.803 176.094 -0.060 0.000 1.068 915 V CA 1.891 64.158 62.300 -0.056 0.000 1.061 915 V CB -0.831 30.892 31.823 -0.168 0.000 0.656 915 V HN 0.633 nan 8.190 nan 0.000 0.455 916 K N -1.810 118.636 120.400 0.077 0.000 2.444 916 K HA -0.016 4.309 4.320 0.009 0.000 0.193 916 K C 1.387 177.949 176.600 -0.063 0.000 1.024 916 K CA 0.337 56.553 56.287 -0.118 0.000 1.077 916 K CB 0.050 32.430 32.500 -0.200 0.000 0.833 916 K HN 0.553 nan 8.250 nan 0.000 0.517 917 W N 0.438 121.789 121.300 0.085 0.000 3.008 917 W HA 0.282 4.955 4.660 0.021 0.000 0.355 917 W C 0.113 176.739 176.519 0.178 0.000 1.095 917 W CA -0.389 57.067 57.345 0.185 0.000 1.738 917 W CB 0.420 29.972 29.460 0.152 0.000 1.091 917 W HN -0.027 nan 8.180 nan 0.000 0.574 918 M N 0.778 120.473 119.600 0.158 0.000 2.216 918 M HA 0.362 4.847 4.480 0.009 0.000 0.356 918 M C 0.703 176.589 176.300 -0.690 0.000 1.205 918 M CA -0.217 55.024 55.300 -0.100 0.000 1.122 918 M CB 1.307 33.832 32.600 -0.125 0.000 1.571 918 M HN -0.252 nan 8.290 nan 0.000 0.464 919 A N 3.020 125.319 122.820 -0.869 0.000 2.507 919 A HA 0.058 4.383 4.320 0.009 0.000 0.235 919 A C 1.182 178.077 177.584 -1.149 0.000 1.070 919 A CA -0.156 50.938 52.037 -1.572 0.000 0.768 919 A CB 0.000 18.670 19.000 -0.550 0.000 1.011 919 A HN 1.103 nan 8.150 nan 0.000 0.502 920 I N 0.133 119.918 120.570 -1.307 0.000 2.194 920 I HA -0.313 3.862 4.170 0.009 0.000 0.246 920 I C 2.023 178.050 176.117 -0.151 0.000 1.093 920 I CA 2.478 63.496 61.300 -0.470 0.000 1.355 920 I CB -0.055 37.808 38.000 -0.228 0.000 1.046 920 I HN 0.897 nan 8.210 nan 0.000 0.413 921 E N 0.202 120.288 120.200 -0.190 0.000 2.274 921 E HA -0.119 4.236 4.350 0.009 0.000 0.194 921 E C 2.049 178.550 176.600 -0.164 0.000 0.996 921 E CA 1.142 57.484 56.400 -0.098 0.000 0.840 921 E CB -0.285 29.358 29.700 -0.095 0.000 0.772 921 E HN 0.392 nan 8.360 nan 0.000 0.491 922 S N 0.528 116.029 115.700 -0.332 0.000 2.377 922 S HA -0.007 4.469 4.470 0.009 0.000 0.223 922 S C 1.652 176.061 174.600 -0.318 0.000 1.030 922 S CA 0.304 58.172 58.200 -0.554 0.000 0.970 922 S CB -0.166 62.610 63.200 -0.707 0.000 0.830 922 S HN 0.112 nan 8.310 nan 0.000 0.473 923 L N 0.696 121.775 121.223 -0.241 0.000 2.017 923 L HA 0.105 4.450 4.340 0.009 0.000 0.208 923 L C 1.719 178.583 176.870 -0.010 0.000 1.073 923 L CA 1.804 56.518 54.840 -0.210 0.000 0.745 923 L CB -0.755 41.070 42.059 -0.390 0.000 0.894 923 L HN 0.234 nan 8.230 nan 0.000 0.432 924 F N -0.865 119.121 119.950 0.059 0.000 2.317 924 F HA 0.000 4.535 4.527 0.014 0.000 0.290 924 F C 1.769 177.639 175.800 0.117 0.000 1.075 924 F CA 0.888 58.969 58.000 0.135 0.000 1.380 924 F CB 0.020 39.057 39.000 0.062 0.000 1.093 924 F HN 0.089 nan 8.300 nan 0.000 0.524 925 D N -2.161 118.386 120.400 0.245 0.000 2.433 925 D HA 0.083 4.728 4.640 0.009 0.000 0.211 925 D C -0.108 176.272 176.300 0.134 0.000 1.114 925 D CA 0.192 54.266 54.000 0.122 0.000 0.837 925 D CB -0.374 40.459 40.800 0.055 0.000 0.984 925 D HN 0.357 nan 8.370 nan 0.000 0.505 926 H N -0.176 118.840 119.070 -0.089 0.000 2.899 926 H HA -0.158 4.406 4.556 0.013 0.000 0.282 926 H C -0.198 175.024 175.328 -0.178 0.000 1.198 926 H CA 0.066 56.046 56.048 -0.113 0.000 1.140 926 H CB -1.688 28.095 29.762 0.034 0.000 1.317 926 H HN 0.247 nan 8.280 nan 0.000 0.375 927 I N 1.368 121.816 120.570 -0.203 0.000 2.321 927 I HA 0.230 4.405 4.170 0.009 0.000 0.291 927 I C -0.098 175.816 176.117 -0.339 0.000 0.998 927 I CA -0.368 60.850 61.300 -0.136 0.000 1.227 927 I CB 0.678 38.644 38.000 -0.057 0.000 1.368 927 I HN 0.014 nan 8.210 nan 0.000 0.466 928 Y N 4.005 124.330 120.300 0.042 0.000 2.393 928 Y HA 0.637 5.193 4.550 0.010 0.000 0.341 928 Y C 0.522 176.454 175.900 0.053 0.000 0.988 928 Y CA -0.746 57.380 58.100 0.044 0.000 1.078 928 Y CB 2.136 40.618 38.460 0.037 0.000 1.203 928 Y HN 0.578 nan 8.280 nan 0.000 0.453 929 T N -3.144 111.531 114.554 0.202 0.000 2.787 929 T HA 0.236 4.591 4.350 0.009 0.000 0.297 929 T C 0.575 175.376 174.700 0.169 0.000 1.221 929 T CA -0.700 61.489 62.100 0.148 0.000 1.006 929 T CB 1.329 70.254 68.868 0.096 0.000 1.328 929 T HN 0.416 nan 8.240 nan 0.000 0.509 930 T N 1.106 115.748 114.554 0.146 0.000 2.849 930 T HA -0.104 4.252 4.350 0.009 0.000 0.270 930 T C 1.852 176.638 174.700 0.144 0.000 1.066 930 T CA 1.385 63.595 62.100 0.183 0.000 1.130 930 T CB -0.303 68.661 68.868 0.160 0.000 0.864 930 T HN 0.510 nan 8.240 nan 0.000 0.481 931 Q N 0.914 120.771 119.800 0.095 0.000 2.297 931 Q HA -0.009 4.336 4.340 0.009 0.000 0.204 931 Q C 2.633 178.730 176.000 0.161 0.000 0.962 931 Q CA 1.192 57.039 55.803 0.074 0.000 0.879 931 Q CB -0.404 28.368 28.738 0.056 0.000 0.947 931 Q HN 0.706 nan 8.270 nan 0.000 0.462 932 S N 0.393 116.205 115.700 0.186 0.000 2.425 932 S HA -0.063 4.412 4.470 0.009 0.000 0.225 932 S C 1.344 176.151 174.600 0.345 0.000 1.024 932 S CA 0.605 58.946 58.200 0.236 0.000 0.951 932 S CB -0.019 63.261 63.200 0.133 0.000 0.796 932 S HN 0.126 nan 8.310 nan 0.000 0.498 933 D N 1.916 122.520 120.400 0.340 0.000 2.149 933 D HA -0.049 4.596 4.640 0.009 0.000 0.198 933 D C 2.033 178.637 176.300 0.506 0.000 0.990 933 D CA 0.812 55.075 54.000 0.438 0.000 0.839 933 D CB -0.447 40.639 40.800 0.476 0.000 0.948 933 D HN 0.296 nan 8.370 nan 0.000 0.460 934 V N 0.709 120.773 119.914 0.250 0.000 2.295 934 V HA -0.201 3.924 4.120 0.009 0.000 0.246 934 V C 2.205 178.484 176.094 0.308 0.000 1.049 934 V CA 1.292 63.608 62.300 0.027 0.000 1.024 934 V CB -0.493 31.148 31.823 -0.303 0.000 0.648 934 V HN 0.376 nan 8.190 nan 0.000 0.447 935 W N 1.252 122.675 121.300 0.204 0.000 2.302 935 W HA -0.278 4.387 4.660 0.009 0.000 0.320 935 W C 2.594 179.366 176.519 0.423 0.000 1.241 935 W CA 2.576 60.123 57.345 0.338 0.000 1.264 935 W CB -0.768 28.852 29.460 0.267 0.000 1.154 935 W HN 0.327 nan 8.180 nan 0.000 0.483 936 S N 0.391 116.545 115.700 0.758 0.000 2.368 936 S HA -0.237 4.238 4.470 0.009 0.000 0.225 936 S C 1.596 176.532 174.600 0.560 0.000 1.030 936 S CA 1.593 60.193 58.200 0.668 0.000 0.999 936 S CB -1.132 62.404 63.200 0.561 0.000 0.844 936 S HN 0.322 nan 8.310 nan 0.000 0.459 937 F N 2.528 122.715 119.950 0.396 0.000 2.126 937 F HA -0.106 4.425 4.527 0.008 0.000 0.299 937 F C 2.300 178.245 175.800 0.240 0.000 1.096 937 F CA 1.418 59.612 58.000 0.323 0.000 1.255 937 F CB -0.890 38.353 39.000 0.405 0.000 0.997 937 F HN 0.245 nan 8.300 nan 0.000 0.479 938 G N -0.375 108.602 108.800 0.295 0.000 2.450 938 G HA2 -0.208 3.757 3.960 0.009 0.000 0.220 938 G HA3 -0.208 3.757 3.960 0.009 0.000 0.220 938 G C 1.655 176.709 174.900 0.258 0.000 1.130 938 G CA 1.192 46.298 45.100 0.009 0.000 0.760 938 G HN 0.363 nan 8.290 nan 0.000 0.557 939 V N 0.885 121.077 119.914 0.463 0.000 2.379 939 V HA -0.090 4.035 4.120 0.009 0.000 0.245 939 V C 2.623 178.881 176.094 0.273 0.000 1.044 939 V CA 1.472 63.960 62.300 0.313 0.000 1.036 939 V CB -0.502 31.328 31.823 0.012 0.000 0.664 939 V HN 0.393 nan 8.190 nan 0.000 0.453 940 L N 0.003 121.380 121.223 0.258 0.000 2.042 940 L HA -0.176 4.169 4.340 0.009 0.000 0.210 940 L C 2.213 179.094 176.870 0.019 0.000 1.076 940 L CA 1.865 56.808 54.840 0.173 0.000 0.749 940 L CB -0.742 41.353 42.059 0.060 0.000 0.893 940 L HN 0.191 nan 8.230 nan 0.000 0.432 941 L N -1.628 119.497 121.223 -0.164 0.000 1.990 941 L HA -0.296 4.049 4.340 0.009 0.000 0.213 941 L C 2.482 179.394 176.870 0.070 0.000 1.072 941 L CA 2.232 56.995 54.840 -0.129 0.000 0.755 941 L CB -0.684 41.283 42.059 -0.153 0.000 0.889 941 L HN 0.575 nan 8.230 nan 0.000 0.432 942 W N 1.137 122.437 121.300 0.001 0.000 2.321 942 W HA -0.272 4.393 4.660 0.008 0.000 0.306 942 W C 2.456 178.996 176.519 0.035 0.000 1.217 942 W CA 2.144 59.520 57.345 0.050 0.000 1.257 942 W CB -0.030 29.504 29.460 0.122 0.000 1.145 942 W HN 0.166 nan 8.180 nan 0.000 0.509 943 E N -0.140 120.278 120.200 0.364 0.000 2.077 943 E HA -0.244 4.111 4.350 0.009 0.000 0.193 943 E C 2.090 178.727 176.600 0.060 0.000 0.989 943 E CA 1.727 58.273 56.400 0.244 0.000 0.800 943 E CB -0.533 29.378 29.700 0.352 0.000 0.746 943 E HN 0.372 nan 8.360 nan 0.000 0.452 944 I N 0.834 121.442 120.570 0.064 0.000 2.099 944 I HA -0.280 3.895 4.170 0.009 0.000 0.239 944 I C 2.400 178.506 176.117 -0.019 0.000 1.066 944 I CA 1.006 62.339 61.300 0.056 0.000 1.324 944 I CB -0.282 37.760 38.000 0.071 0.000 1.037 944 I HN -0.020 nan 8.210 nan 0.000 0.401 945 V N 0.745 120.607 119.914 -0.086 0.000 2.469 945 V HA -0.249 3.876 4.120 0.009 0.000 0.251 945 V C 2.268 178.219 176.094 -0.239 0.000 1.064 945 V CA 2.374 64.585 62.300 -0.148 0.000 1.066 945 V CB -1.139 30.591 31.823 -0.156 0.000 0.667 945 V HN 0.663 nan 8.190 nan 0.000 0.461 946 T N -2.828 111.503 114.554 -0.371 0.000 3.144 946 T HA 0.263 4.618 4.350 0.009 0.000 0.249 946 T C 0.738 175.303 174.700 -0.225 0.000 1.089 946 T CA -0.231 61.611 62.100 -0.430 0.000 0.989 946 T CB -0.321 68.043 68.868 -0.840 0.000 0.992 946 T HN 0.291 nan 8.240 nan 0.000 0.540 947 L N 0.669 121.818 121.223 -0.123 0.000 3.597 947 L HA -0.164 4.181 4.340 0.009 0.000 0.440 947 L C 1.047 177.911 176.870 -0.011 0.000 1.277 947 L CA 0.380 55.197 54.840 -0.038 0.000 0.852 947 L CB -2.411 39.622 42.059 -0.044 0.000 1.708 947 L HN 0.705 nan 8.230 nan 0.000 0.885 948 G N -0.879 107.929 108.800 0.015 0.000 2.248 948 G HA2 -0.044 3.921 3.960 0.009 0.000 0.252 948 G HA3 -0.044 3.921 3.960 0.009 0.000 0.252 948 G C 0.558 175.516 174.900 0.096 0.000 1.085 948 G CA 0.137 45.288 45.100 0.085 0.000 0.845 948 G HN 1.084 nan 8.290 nan 0.000 0.494 949 G N -0.524 108.297 108.800 0.035 0.000 2.634 949 G HA2 0.459 4.424 3.960 0.009 0.000 0.255 949 G HA3 0.459 4.424 3.960 0.009 0.000 0.255 949 G C 0.041 175.189 174.900 0.415 0.000 1.205 949 G CA -0.541 44.624 45.100 0.109 0.000 0.884 949 G HN 0.331 nan 8.290 nan 0.000 0.549 950 N N 1.264 120.217 118.700 0.420 0.000 2.426 950 N HA 0.303 5.048 4.740 0.009 0.000 0.257 950 N C -2.543 173.091 175.510 0.207 0.000 1.002 950 N CA -1.011 52.243 53.050 0.340 0.000 0.942 950 N CB 1.695 40.315 38.487 0.222 0.000 1.112 950 N HN 0.150 nan 8.380 nan 0.000 0.499 951 P HA -0.005 nan 4.420 nan 0.000 0.267 951 P C -0.506 176.529 177.300 -0.442 0.000 1.200 951 P CA 0.170 62.791 63.100 -0.799 0.000 0.772 951 P CB 0.068 31.228 31.700 -0.900 0.000 0.855 952 Y N -0.557 119.343 120.300 -0.667 0.000 2.980 952 Y HA -0.190 4.365 4.550 0.008 0.000 0.199 952 Y C -1.488 174.293 175.900 -0.198 0.000 1.319 952 Y CA -0.482 57.388 58.100 -0.382 0.000 0.877 952 Y CB -2.223 36.031 38.460 -0.344 0.000 1.259 952 Y HN 0.373 nan 8.280 nan 0.000 0.437 953 P HA 0.157 nan 4.420 nan 0.000 0.268 953 P C 1.152 178.478 177.300 0.044 0.000 1.204 953 P CA 1.370 64.501 63.100 0.051 0.000 0.768 953 P CB 1.314 33.076 31.700 0.104 0.000 0.842 954 G N 2.630 111.455 108.800 0.042 0.000 2.166 954 G HA2 -0.249 3.716 3.960 0.009 0.000 0.260 954 G HA3 -0.249 3.716 3.960 0.009 0.000 0.260 954 G C 0.031 174.940 174.900 0.016 0.000 0.986 954 G CA -0.104 45.014 45.100 0.029 0.000 0.683 954 G HN 0.543 nan 8.290 nan 0.000 0.527 955 I N 1.303 121.880 120.570 0.012 0.000 2.362 955 I HA 0.308 4.483 4.170 0.009 0.000 0.289 955 I C -2.127 173.970 176.117 -0.035 0.000 0.994 955 I CA -2.467 58.825 61.300 -0.014 0.000 1.158 955 I CB 1.967 39.957 38.000 -0.016 0.000 1.315 955 I HN -0.155 nan 8.210 nan 0.000 0.451 956 P HA 0.149 nan 4.420 nan 0.000 0.271 956 P C -1.951 175.305 177.300 -0.072 0.000 1.218 956 P CA -1.246 61.834 63.100 -0.033 0.000 0.780 956 P CB 0.111 31.801 31.700 -0.017 0.000 0.901 957 P HA -0.254 nan 4.420 nan 0.000 0.216 957 P C 1.294 178.522 177.300 -0.120 0.000 1.154 957 P CA 1.674 64.700 63.100 -0.124 0.000 0.865 957 P CB -0.152 31.507 31.700 -0.068 0.000 0.789 958 E N 0.267 120.456 120.200 -0.018 0.000 2.209 958 E HA -0.182 4.173 4.350 0.009 0.000 0.196 958 E C 1.818 178.465 176.600 0.079 0.000 0.993 958 E CA 1.009 57.458 56.400 0.082 0.000 0.819 958 E CB -1.142 28.601 29.700 0.072 0.000 0.745 958 E HN 0.078 nan 8.360 nan 0.000 0.477 959 R N -0.131 120.360 120.500 -0.015 0.000 2.285 959 R HA 0.066 4.411 4.340 0.009 0.000 0.213 959 R C 2.367 178.622 176.300 -0.074 0.000 1.068 959 R CA 0.735 56.819 56.100 -0.026 0.000 1.004 959 R CB -1.045 29.224 30.300 -0.052 0.000 0.873 959 R HN 0.242 nan 8.270 nan 0.000 0.467 960 L N -0.897 120.204 121.223 -0.202 0.000 2.156 960 L HA 0.114 4.459 4.340 0.009 0.000 0.208 960 L C 1.811 178.519 176.870 -0.270 0.000 1.095 960 L CA 1.524 56.152 54.840 -0.353 0.000 0.770 960 L CB -0.525 41.191 42.059 -0.571 0.000 0.914 960 L HN 0.197 nan 8.230 nan 0.000 0.439 961 F N -0.434 119.442 119.950 -0.124 0.000 2.069 961 F HA -0.289 4.240 4.527 0.004 0.000 0.298 961 F C 2.576 178.515 175.800 0.233 0.000 1.113 961 F CA 2.041 60.008 58.000 -0.054 0.000 1.214 961 F CB -0.665 38.191 39.000 -0.240 0.000 0.978 961 F HN 0.229 nan 8.300 nan 0.000 0.474 962 N N 0.465 119.344 118.700 0.298 0.000 2.250 962 N HA -0.138 4.607 4.740 0.009 0.000 0.181 962 N C 1.961 177.567 175.510 0.161 0.000 1.017 962 N CA 0.597 53.779 53.050 0.220 0.000 0.866 962 N CB -0.067 38.504 38.487 0.140 0.000 0.985 962 N HN 0.208 nan 8.380 nan 0.000 0.429 963 L N 1.102 122.382 121.223 0.094 0.000 2.027 963 L HA -0.090 4.255 4.340 0.009 0.000 0.206 963 L C 2.111 179.078 176.870 0.162 0.000 1.074 963 L CA 1.099 55.988 54.840 0.082 0.000 0.745 963 L CB -0.591 41.452 42.059 -0.026 0.000 0.898 963 L HN 0.112 nan 8.230 nan 0.000 0.433 964 L N 0.059 121.353 121.223 0.118 0.000 1.994 964 L HA -0.219 4.126 4.340 0.009 0.000 0.208 964 L C 2.594 179.556 176.870 0.154 0.000 1.071 964 L CA 2.385 57.320 54.840 0.158 0.000 0.745 964 L CB -1.203 40.931 42.059 0.125 0.000 0.892 964 L HN 0.473 nan 8.230 nan 0.000 0.431 965 K N -0.967 119.521 120.400 0.147 0.000 2.209 965 K HA -0.110 4.215 4.320 0.009 0.000 0.204 965 K C 1.291 177.907 176.600 0.027 0.000 1.048 965 K CA 1.623 57.907 56.287 -0.005 0.000 0.940 965 K CB -0.686 31.714 32.500 -0.165 0.000 0.729 965 K HN 0.420 nan 8.250 nan 0.000 0.451 966 T N -3.060 111.555 114.554 0.103 0.000 3.235 966 T HA 0.329 4.684 4.350 0.009 0.000 0.251 966 T C 1.232 175.952 174.700 0.033 0.000 1.060 966 T CA -0.026 62.134 62.100 0.100 0.000 0.949 966 T CB 0.168 69.146 68.868 0.183 0.000 1.020 966 T HN 0.514 nan 8.240 nan 0.000 0.564 967 G N 1.166 109.979 108.800 0.021 0.000 2.176 967 G HA2 -0.228 3.738 3.960 0.009 0.000 0.253 967 G HA3 -0.228 3.738 3.960 0.009 0.000 0.253 967 G C 0.037 174.866 174.900 -0.119 0.000 0.979 967 G CA -0.026 45.037 45.100 -0.063 0.000 0.641 967 G HN 0.722 nan 8.290 nan 0.000 0.530 968 H N 0.604 119.715 119.070 0.068 0.000 2.615 968 H HA 0.595 5.156 4.556 0.008 0.000 0.363 968 H C 0.651 176.020 175.328 0.069 0.000 1.148 968 H CA 0.197 56.285 56.048 0.067 0.000 1.401 968 H CB 0.771 30.567 29.762 0.057 0.000 1.461 968 H HN 0.195 nan 8.280 nan 0.000 0.588 969 R N 1.355 121.954 120.500 0.166 0.000 2.774 969 R HA 0.288 4.633 4.340 0.009 0.000 0.272 969 R C -0.004 176.290 176.300 -0.010 0.000 1.000 969 R CA -1.050 55.066 56.100 0.026 0.000 0.906 969 R CB 1.683 32.043 30.300 0.099 0.000 1.227 969 R HN 0.593 nan 8.270 nan 0.000 0.468 970 M N 2.036 121.440 119.600 -0.327 0.000 2.245 970 M HA -0.017 4.468 4.480 0.009 0.000 0.335 970 M C 1.073 177.450 176.300 0.128 0.000 1.155 970 M CA 0.864 55.980 55.300 -0.307 0.000 1.055 970 M CB 0.165 32.261 32.600 -0.838 0.000 1.670 970 M HN 0.430 nan 8.290 nan 0.000 0.447 971 E N 2.840 123.109 120.200 0.116 0.000 2.345 971 E HA 0.230 4.586 4.350 0.009 0.000 0.259 971 E C -0.351 176.227 176.600 -0.036 0.000 1.117 971 E CA -0.940 55.522 56.400 0.103 0.000 0.913 971 E CB 0.638 30.358 29.700 0.033 0.000 1.057 971 E HN 0.567 nan 8.360 nan 0.000 0.432 972 R N 1.950 122.037 120.500 -0.690 0.000 2.485 972 R HA 0.028 4.373 4.340 0.009 0.000 0.304 972 R C -1.832 174.303 176.300 -0.276 0.000 0.934 972 R CA -0.830 54.691 56.100 -0.966 0.000 1.102 972 R CB 0.121 29.758 30.300 -1.105 0.000 0.906 972 R HN 0.455 nan 8.270 nan 0.000 0.407 973 P HA 0.092 nan 4.420 nan 0.000 0.274 973 P C -0.986 176.223 177.300 -0.152 0.000 1.256 973 P CA -0.363 62.665 63.100 -0.119 0.000 0.795 973 P CB 0.599 32.110 31.700 -0.316 0.000 1.038 974 D N -0.131 120.186 120.400 -0.137 0.000 2.357 974 D HA 0.046 4.691 4.640 0.009 0.000 0.242 974 D C 0.327 176.553 176.300 -0.124 0.000 1.153 974 D CA 0.152 54.084 54.000 -0.114 0.000 0.918 974 D CB -0.466 40.279 40.800 -0.090 0.000 1.181 974 D HN 0.433 nan 8.370 nan 0.000 0.435 975 N N -1.184 117.459 118.700 -0.095 0.000 2.756 975 N HA -0.188 4.557 4.740 0.009 0.000 0.248 975 N C -0.958 174.499 175.510 -0.087 0.000 1.062 975 N CA -0.019 52.979 53.050 -0.086 0.000 0.696 975 N CB -1.256 37.176 38.487 -0.090 0.000 0.946 975 N HN 0.334 nan 8.380 nan 0.000 0.548 976 C N 1.609 120.863 119.300 -0.076 0.000 2.599 976 C HA 0.479 4.944 4.460 0.009 0.000 0.354 976 C C 0.647 175.619 174.990 -0.030 0.000 1.092 976 C CA -0.180 58.804 59.018 -0.056 0.000 1.280 976 C CB 0.568 28.267 27.740 -0.068 0.000 1.829 976 C HN 0.501 nan 8.230 nan 0.000 0.454 977 S N 3.769 119.462 115.700 -0.012 0.000 2.580 977 S HA 0.400 4.875 4.470 0.009 0.000 0.266 977 S C 1.200 175.819 174.600 0.032 0.000 1.354 977 S CA 0.827 59.027 58.200 0.000 0.000 1.008 977 S CB 0.858 64.056 63.200 -0.003 0.000 0.898 977 S HN 1.253 nan 8.310 nan 0.000 0.555 978 E N 1.018 121.237 120.200 0.032 0.000 2.038 978 E HA -0.092 4.263 4.350 0.009 0.000 0.195 978 E C 2.392 179.033 176.600 0.069 0.000 1.000 978 E CA 2.270 58.708 56.400 0.064 0.000 0.803 978 E CB -2.083 27.642 29.700 0.042 0.000 0.750 978 E HN 1.028 nan 8.360 nan 0.000 0.448 979 E N -0.201 120.017 120.200 0.030 0.000 2.077 979 E HA -0.082 4.273 4.350 0.009 0.000 0.193 979 E C 2.065 178.667 176.600 0.003 0.000 0.989 979 E CA 1.996 58.401 56.400 0.008 0.000 0.800 979 E CB -0.658 29.042 29.700 -0.001 0.000 0.746 979 E HN 0.560 nan 8.360 nan 0.000 0.452 980 M N -0.493 119.120 119.600 0.021 0.000 2.080 980 M HA -0.070 4.415 4.480 0.009 0.000 0.260 980 M C 2.188 178.504 176.300 0.026 0.000 1.068 980 M CA 1.932 57.243 55.300 0.018 0.000 1.109 980 M CB -0.593 32.020 32.600 0.021 0.000 1.342 980 M HN 0.464 nan 8.290 nan 0.000 0.405 981 Y N 0.307 120.566 120.300 -0.068 0.000 2.333 981 Y HA -0.200 4.354 4.550 0.008 0.000 0.290 981 Y C 2.695 178.520 175.900 -0.125 0.000 1.144 981 Y CA 2.095 60.147 58.100 -0.080 0.000 1.228 981 Y CB -0.695 37.747 38.460 -0.029 0.000 0.985 981 Y HN 0.314 nan 8.280 nan 0.000 0.542 982 R N -0.124 120.275 120.500 -0.168 0.000 2.115 982 R HA -0.089 4.256 4.340 0.009 0.000 0.230 982 R C 2.149 178.275 176.300 -0.290 0.000 1.111 982 R CA 1.290 57.244 56.100 -0.243 0.000 0.976 982 R CB -1.374 28.862 30.300 -0.107 0.000 0.870 982 R HN 0.540 nan 8.270 nan 0.000 0.445 983 L N 0.538 121.623 121.223 -0.230 0.000 2.056 983 L HA 0.155 4.500 4.340 0.009 0.000 0.207 983 L C 2.461 179.097 176.870 -0.390 0.000 1.078 983 L CA 2.131 56.839 54.840 -0.221 0.000 0.749 983 L CB -0.524 41.476 42.059 -0.099 0.000 0.901 983 L HN 0.346 nan 8.230 nan 0.000 0.433 984 M N -1.153 118.130 119.600 -0.527 0.000 2.082 984 M HA -0.287 4.198 4.480 0.009 0.000 0.258 984 M C 2.247 177.675 176.300 -1.453 0.000 1.071 984 M CA 2.096 56.772 55.300 -1.040 0.000 1.103 984 M CB -0.719 31.295 32.600 -0.976 0.000 1.307 984 M HN 0.242 nan 8.290 nan 0.000 0.409 985 L N -0.334 120.254 121.223 -1.058 0.000 2.043 985 L HA -0.295 4.050 4.340 0.009 0.000 0.212 985 L C 2.713 179.300 176.870 -0.471 0.000 1.075 985 L CA 1.579 56.025 54.840 -0.657 0.000 0.752 985 L CB -0.810 40.932 42.059 -0.529 0.000 0.891 985 L HN 0.494 nan 8.230 nan 0.000 0.432 986 Q N -0.692 118.852 119.800 -0.428 0.000 2.170 986 Q HA -0.218 4.127 4.340 0.009 0.000 0.203 986 Q C 2.411 178.244 176.000 -0.278 0.000 0.976 986 Q CA 1.761 57.398 55.803 -0.277 0.000 0.858 986 Q CB -0.041 28.569 28.738 -0.213 0.000 0.907 986 Q HN 0.620 nan 8.270 nan 0.000 0.433 987 C N -0.518 118.522 119.300 -0.434 0.000 2.432 987 C HA -0.100 4.366 4.460 0.009 0.000 0.282 987 C C 1.423 176.244 174.990 -0.282 0.000 1.388 987 C CA -0.035 58.775 59.018 -0.346 0.000 1.777 987 C CB -0.999 26.502 27.740 -0.398 0.000 1.882 987 C HN 0.646 nan 8.230 nan 0.000 0.520 988 W N 1.317 122.305 121.300 -0.520 0.000 3.330 988 W HA 0.268 4.934 4.660 0.009 0.000 0.348 988 W C 0.696 176.974 176.519 -0.401 0.000 1.205 988 W CA -0.924 55.832 57.345 -0.982 0.000 1.841 988 W CB -0.839 27.969 29.460 -1.087 0.000 1.084 988 W HN 0.282 nan 8.180 nan 0.000 0.665 989 K N 1.475 121.883 120.400 0.014 0.000 2.485 989 K HA -0.099 4.226 4.320 0.009 0.000 0.277 989 K C 1.332 178.071 176.600 0.232 0.000 0.990 989 K CA 0.132 56.468 56.287 0.082 0.000 0.994 989 K CB 1.101 33.617 32.500 0.027 0.000 0.906 989 K HN 0.149 nan 8.250 nan 0.000 0.488 990 Q N 2.112 122.035 119.800 0.205 0.000 2.030 990 Q HA -0.172 4.173 4.340 0.009 0.000 0.204 990 Q C 0.216 176.309 176.000 0.154 0.000 0.986 990 Q CA 1.791 57.725 55.803 0.220 0.000 0.843 990 Q CB 0.114 28.922 28.738 0.116 0.000 0.904 990 Q HN 0.695 nan 8.270 nan 0.000 0.420 991 E N 1.201 121.457 120.200 0.094 0.000 2.217 991 E HA 0.087 4.442 4.350 0.009 0.000 0.279 991 E C -2.297 174.349 176.600 0.076 0.000 1.068 991 E CA -1.490 54.947 56.400 0.062 0.000 0.882 991 E CB 0.327 30.045 29.700 0.031 0.000 1.039 991 E HN 0.314 nan 8.360 nan 0.000 0.418 992 P HA -0.134 nan 4.420 nan 0.000 0.218 992 P C 0.514 177.840 177.300 0.043 0.000 1.148 992 P CA 0.781 63.930 63.100 0.081 0.000 0.822 992 P CB 0.451 32.189 31.700 0.064 0.000 0.784 993 D N -1.174 119.242 120.400 0.026 0.000 2.348 993 D HA -0.065 4.580 4.640 0.009 0.000 0.216 993 D C 1.275 177.575 176.300 -0.001 0.000 0.970 993 D CA 0.717 54.722 54.000 0.009 0.000 0.889 993 D CB -0.129 40.676 40.800 0.007 0.000 0.912 993 D HN 0.123 nan 8.370 nan 0.000 0.524 994 K N -0.007 120.396 120.400 0.005 0.000 2.374 994 K HA 0.202 4.527 4.320 0.009 0.000 0.196 994 K C 0.882 177.466 176.600 -0.025 0.000 1.023 994 K CA -0.233 56.048 56.287 -0.010 0.000 1.103 994 K CB 0.623 33.121 32.500 -0.004 0.000 0.848 994 K HN 0.190 nan 8.250 nan 0.000 0.528 995 R N 1.626 122.113 120.500 -0.022 0.000 2.500 995 R HA 0.255 4.600 4.340 0.009 0.000 0.275 995 R C -2.466 173.777 176.300 -0.094 0.000 1.051 995 R CA -2.004 54.063 56.100 -0.055 0.000 1.088 995 R CB 0.281 30.567 30.300 -0.022 0.000 1.063 995 R HN 0.101 nan 8.270 nan 0.000 0.511 996 P HA 0.021 nan 4.420 nan 0.000 0.274 996 P C -0.374 176.789 177.300 -0.228 0.000 1.231 996 P CA -0.328 62.681 63.100 -0.152 0.000 0.790 996 P CB 0.716 32.322 31.700 -0.155 0.000 0.951 997 V N -0.954 118.847 119.914 -0.188 0.000 3.036 997 V HA 0.237 4.362 4.120 0.009 0.000 0.308 997 V C 1.277 177.212 176.094 -0.264 0.000 1.070 997 V CA -0.204 61.963 62.300 -0.222 0.000 1.056 997 V CB -0.395 31.379 31.823 -0.083 0.000 1.084 997 V HN 0.290 nan 8.190 nan 0.000 0.471 998 F N 1.421 121.302 119.950 -0.116 0.000 2.269 998 F HA 0.025 4.556 4.527 0.007 0.000 0.301 998 F C 2.595 178.305 175.800 -0.150 0.000 1.082 998 F CA 1.954 59.836 58.000 -0.195 0.000 1.360 998 F CB -0.924 37.943 39.000 -0.222 0.000 1.041 998 F HN 0.684 nan 8.300 nan 0.000 0.512 999 A N 0.195 123.059 122.820 0.072 0.000 1.908 999 A HA -0.202 4.123 4.320 0.009 0.000 0.218 999 A C 2.024 179.628 177.584 0.034 0.000 1.181 999 A CA 2.096 54.163 52.037 0.049 0.000 0.627 999 A CB -0.771 18.255 19.000 0.044 0.000 0.818 999 A HN 0.301 nan 8.150 nan 0.000 0.445 1000 D N 0.056 120.454 120.400 -0.004 0.000 2.144 1000 D HA -0.097 4.549 4.640 0.009 0.000 0.200 1000 D C 1.887 178.185 176.300 -0.004 0.000 0.978 1000 D CA 1.085 55.079 54.000 -0.009 0.000 0.833 1000 D CB -0.408 40.368 40.800 -0.040 0.000 0.961 1000 D HN 0.545 nan 8.370 nan 0.000 0.470 1001 I N 1.181 121.727 120.570 -0.041 0.000 2.142 1001 I HA -0.267 3.909 4.170 0.009 0.000 0.240 1001 I C 2.401 178.562 176.117 0.072 0.000 1.078 1001 I CA 0.917 62.200 61.300 -0.027 0.000 1.343 1001 I CB -0.229 37.675 38.000 -0.161 0.000 1.046 1001 I HN -0.094 nan 8.210 nan 0.000 0.405 1002 S N 0.527 116.272 115.700 0.076 0.000 2.359 1002 S HA -0.235 4.240 4.470 0.009 0.000 0.223 1002 S C 2.230 177.006 174.600 0.293 0.000 1.039 1002 S CA 1.712 60.038 58.200 0.209 0.000 1.042 1002 S CB -0.363 62.886 63.200 0.082 0.000 0.915 1002 S HN 0.282 nan 8.310 nan 0.000 0.439 1003 K N 1.319 121.822 120.400 0.171 0.000 2.034 1003 K HA -0.159 4.166 4.320 0.009 0.000 0.214 1003 K C 1.830 178.488 176.600 0.097 0.000 1.051 1003 K CA 1.728 58.088 56.287 0.122 0.000 0.931 1003 K CB -1.186 31.358 32.500 0.073 0.000 0.715 1003 K HN 0.490 nan 8.250 nan 0.000 0.446 1004 D N 0.215 120.663 120.400 0.080 0.000 2.123 1004 D HA -0.065 4.581 4.640 0.009 0.000 0.196 1004 D C 1.939 178.285 176.300 0.077 0.000 0.992 1004 D CA 1.206 55.241 54.000 0.058 0.000 0.833 1004 D CB -0.258 40.563 40.800 0.036 0.000 0.954 1004 D HN 0.213 nan 8.370 nan 0.000 0.455 1005 L N 0.516 121.823 121.223 0.140 0.000 2.109 1005 L HA -0.098 4.247 4.340 0.009 0.000 0.207 1005 L C 2.357 179.274 176.870 0.078 0.000 1.086 1005 L CA 0.936 55.869 54.840 0.154 0.000 0.760 1005 L CB -0.295 41.937 42.059 0.289 0.000 0.910 1005 L HN -0.039 nan 8.230 nan 0.000 0.437 1006 E N 0.285 120.529 120.200 0.074 0.000 2.070 1006 E HA -0.302 4.053 4.350 0.009 0.000 0.197 1006 E C 2.188 178.758 176.600 -0.051 0.000 1.004 1006 E CA 1.541 57.897 56.400 -0.074 0.000 0.805 1006 E CB -0.023 29.664 29.700 -0.021 0.000 0.744 1006 E HN 0.265 nan 8.360 nan 0.000 0.451 1007 K N 0.192 120.590 120.400 -0.004 0.000 2.097 1007 K HA -0.158 4.167 4.320 0.009 0.000 0.206 1007 K C 2.064 178.654 176.600 -0.018 0.000 1.049 1007 K CA 1.373 57.654 56.287 -0.010 0.000 0.933 1007 K CB 0.020 32.523 32.500 0.004 0.000 0.717 1007 K HN 0.107 nan 8.250 nan 0.000 0.442 1008 M N -0.354 119.240 119.600 -0.009 0.000 2.175 1008 M HA -0.140 4.345 4.480 0.009 0.000 0.264 1008 M C 2.276 178.554 176.300 -0.037 0.000 1.063 1008 M CA 1.203 56.493 55.300 -0.016 0.000 1.119 1008 M CB -0.188 32.411 32.600 -0.002 0.000 1.377 1008 M HN 0.189 nan 8.290 nan 0.000 0.415 1009 M N 0.199 119.765 119.600 -0.056 0.000 2.086 1009 M HA -0.131 4.354 4.480 0.009 0.000 0.261 1009 M C 1.969 178.221 176.300 -0.079 0.000 1.067 1009 M CA 1.598 56.846 55.300 -0.085 0.000 1.116 1009 M CB -0.383 32.133 32.600 -0.141 0.000 1.348 1009 M HN 0.085 nan 8.290 nan 0.000 0.407 1010 V N 0.593 120.461 119.914 -0.076 0.000 2.667 1010 V HA -0.211 3.914 4.120 0.009 0.000 0.252 1010 V C 1.930 177.996 176.094 -0.047 0.000 1.065 1010 V CA 1.995 64.256 62.300 -0.065 0.000 1.083 1010 V CB -0.699 31.086 31.823 -0.062 0.000 0.692 1010 V HN 0.719 nan 8.190 nan 0.000 0.468 1011 K N -0.032 120.344 120.400 -0.040 0.000 2.418 1011 K HA 0.080 4.405 4.320 0.009 0.000 0.195 1011 K C 2.114 178.695 176.600 -0.032 0.000 1.035 1011 K CA 0.961 57.229 56.287 -0.031 0.000 1.003 1011 K CB -0.454 32.032 32.500 -0.024 0.000 0.793 1011 K HN 0.349 nan 8.250 nan 0.000 0.494 1012 R N 1.736 122.213 120.500 -0.038 0.000 2.096 1012 R HA 0.046 4.391 4.340 0.009 0.000 0.235 1012 R C 1.360 177.637 176.300 -0.037 0.000 1.127 1012 R CA 2.283 58.359 56.100 -0.039 0.000 0.968 1012 R CB -1.393 28.878 30.300 -0.048 0.000 0.861 1012 R HN 0.716 nan 8.270 nan 0.000 0.440 1013 R N 0.000 120.476 120.500 -0.039 0.000 2.786 1013 R HA 0.000 4.345 4.340 0.009 0.000 0.208 1013 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 1013 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 1013 R HN 0.000 nan 8.270 nan 0.000 0.535