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 2ivs_1_B DATA FIRST_RESID 700 DATA SEQUENCE GPLSLSVDAF KIXXXPKWEF PRKNLVLGKT LGEGEFGKVV KATAFHLKGR DATA SEQUENCE AGYTTVAVKM LKENASPSEL RDLLSEFNVL KQVNHPHVIK LYGACSQDGP DATA SEQUENCE LLLIVEYAKY GSLRGFLRES RKXXXXXXXX XXXXXXXXXX XXXXRALTMG DATA SEQUENCE DLISFAWQIS QGMQYLAEMK LVHRDLAARN ILVAEGRKMK ISDFGLSRDV DATA SEQUENCE XXXXXXXXXX XGRIPVKWMA 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 3.961 3.960 0.001 0.000 0.244 700 G C 0.000 174.898 174.900 -0.004 0.000 0.946 700 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 701 P HA 0.012 nan 4.420 nan 0.000 0.218 701 P C 2.055 179.347 177.300 -0.013 0.000 1.148 701 P CA 0.508 63.603 63.100 -0.008 0.000 0.822 701 P CB 0.253 31.946 31.700 -0.012 0.000 0.784 702 L N 0.092 121.303 121.223 -0.020 0.000 2.044 702 L HA -0.109 4.232 4.340 0.001 0.000 0.205 702 L C 2.331 179.189 176.870 -0.020 0.000 1.075 702 L CA 2.291 57.112 54.840 -0.030 0.000 0.747 702 L CB -1.608 40.429 42.059 -0.038 0.000 0.903 702 L HN -0.006 nan 8.230 nan 0.000 0.435 703 S N -0.726 114.967 115.700 -0.010 0.000 2.383 703 S HA -0.239 4.232 4.470 0.001 0.000 0.229 703 S C 2.082 176.687 174.600 0.009 0.000 1.030 703 S CA 1.724 59.923 58.200 -0.001 0.000 1.002 703 S CB -1.109 62.092 63.200 0.001 0.000 0.829 703 S HN 0.493 nan 8.310 nan 0.000 0.467 704 L N 1.187 122.416 121.223 0.009 0.000 2.046 704 L HA -0.068 4.272 4.340 0.001 0.000 0.208 704 L C 3.001 179.889 176.870 0.031 0.000 1.077 704 L CA 1.483 56.335 54.840 0.019 0.000 0.747 704 L CB -0.796 41.272 42.059 0.015 0.000 0.896 704 L HN 0.351 nan 8.230 nan 0.000 0.432 705 S N -0.590 115.122 115.700 0.020 0.000 2.368 705 S HA -0.129 4.342 4.470 0.001 0.000 0.224 705 S C 2.037 176.669 174.600 0.053 0.000 1.029 705 S CA 1.069 59.287 58.200 0.030 0.000 0.988 705 S CB -0.168 63.024 63.200 -0.014 0.000 0.838 705 S HN 0.146 nan 8.310 nan 0.000 0.462 706 V N 2.073 122.002 119.914 0.024 0.000 2.261 706 V HA -0.203 3.917 4.120 0.001 0.000 0.246 706 V C 2.284 178.441 176.094 0.104 0.000 1.047 706 V CA 2.194 64.522 62.300 0.047 0.000 1.015 706 V CB -0.728 31.101 31.823 0.010 0.000 0.642 706 V HN 0.451 nan 8.190 nan 0.000 0.446 707 D N 0.184 120.625 120.400 0.069 0.000 2.117 707 D HA -0.155 4.486 4.640 0.001 0.000 0.197 707 D C 2.113 178.462 176.300 0.082 0.000 0.987 707 D CA 1.544 55.582 54.000 0.064 0.000 0.829 707 D CB -0.196 40.629 40.800 0.041 0.000 0.961 707 D HN 0.356 nan 8.370 nan 0.000 0.460 708 A N -0.440 122.437 122.820 0.095 0.000 1.908 708 A HA -0.160 4.161 4.320 0.001 0.000 0.218 708 A C 2.202 179.873 177.584 0.145 0.000 1.181 708 A CA 1.415 53.517 52.037 0.107 0.000 0.627 708 A CB -1.251 17.817 19.000 0.114 0.000 0.818 708 A HN 0.442 nan 8.150 nan 0.000 0.445 709 F N 0.471 120.429 119.950 0.012 0.000 2.146 709 F HA -0.080 4.448 4.527 0.002 0.000 0.298 709 F C 2.028 177.816 175.800 -0.020 0.000 1.096 709 F CA 1.991 59.984 58.000 -0.011 0.000 1.275 709 F CB -0.040 38.921 39.000 -0.065 0.000 1.008 709 F HN 0.124 nan 8.300 nan 0.000 0.480 710 K N 0.197 120.645 120.400 0.080 0.000 2.418 710 K HA 0.117 4.438 4.320 0.001 0.000 0.195 710 K C 0.799 177.379 176.600 -0.034 0.000 1.035 710 K CA 0.622 56.905 56.287 -0.007 0.000 1.003 710 K CB -0.158 32.377 32.500 0.058 0.000 0.793 710 K HN 0.258 nan 8.250 nan 0.000 0.494 716 K N -0.733 119.606 120.400 -0.102 0.000 2.152 716 K HA -0.104 4.216 4.320 0.001 0.000 0.206 716 K C 1.252 177.598 176.600 -0.423 0.000 1.048 716 K CA 2.045 58.122 56.287 -0.349 0.000 0.933 716 K CB -0.584 31.578 32.500 -0.564 0.000 0.721 716 K HN 0.530 nan 8.250 nan 0.000 0.447 717 W N -0.083 121.297 121.300 0.133 0.000 2.901 717 W HA 0.390 5.051 4.660 0.002 0.000 0.281 717 W C 0.520 177.160 176.519 0.201 0.000 1.167 717 W CA -0.552 56.919 57.345 0.211 0.000 1.506 717 W CB 0.340 30.005 29.460 0.341 0.000 0.985 717 W HN 0.108 nan 8.180 nan 0.000 0.590 718 E N 1.544 121.924 120.200 0.299 0.000 2.366 718 E HA 0.045 4.396 4.350 0.001 0.000 0.266 718 E C -1.091 175.643 176.600 0.222 0.000 1.015 718 E CA -0.094 56.416 56.400 0.182 0.000 0.906 718 E CB 0.043 29.778 29.700 0.058 0.000 0.979 718 E HN -0.052 nan 8.360 nan 0.000 0.443 719 F N 6.258 126.258 119.950 0.084 0.000 2.458 719 F HA 0.506 5.034 4.527 0.001 0.000 0.336 719 F C -2.198 173.636 175.800 0.057 0.000 1.114 719 F CA -2.900 55.148 58.000 0.080 0.000 0.987 719 F CB 1.371 40.440 39.000 0.115 0.000 1.130 719 F HN 0.397 nan 8.300 nan 0.000 0.458 720 P HA 0.163 nan 4.420 nan 0.000 0.266 720 P C 0.166 177.250 177.300 -0.361 0.000 1.215 720 P CA -0.036 62.788 63.100 -0.460 0.000 0.763 720 P CB 0.827 32.262 31.700 -0.441 0.000 0.806 721 R N 5.497 125.938 120.500 -0.099 0.000 2.127 721 R HA -0.197 4.143 4.340 0.001 0.000 0.238 721 R C 1.803 178.116 176.300 0.022 0.000 1.134 721 R CA 2.004 58.117 56.100 0.022 0.000 0.975 721 R CB -0.558 29.763 30.300 0.035 0.000 0.865 721 R HN 0.459 nan 8.270 nan 0.000 0.447 722 K N -1.005 119.376 120.400 -0.031 0.000 2.360 722 K HA -0.053 4.268 4.320 0.001 0.000 0.201 722 K C 0.626 177.243 176.600 0.027 0.000 1.046 722 K CA 1.534 57.816 56.287 -0.007 0.000 0.945 722 K CB -0.052 32.430 32.500 -0.030 0.000 0.750 722 K HN 0.081 nan 8.250 nan 0.000 0.464 723 N N 0.570 119.272 118.700 0.002 0.000 2.322 723 N HA 0.070 4.810 4.740 0.001 0.000 0.194 723 N C -0.847 174.926 175.510 0.438 0.000 1.126 723 N CA 0.059 53.208 53.050 0.165 0.000 0.845 723 N CB 0.306 38.791 38.487 -0.003 0.000 0.976 723 N HN 0.161 nan 8.380 nan 0.000 0.475 724 L N 0.968 122.413 121.223 0.371 0.000 2.305 724 L HA 0.430 4.770 4.340 0.001 0.000 0.284 724 L C -0.951 176.033 176.870 0.190 0.000 1.013 724 L CA -0.657 54.403 54.840 0.366 0.000 0.819 724 L CB 1.711 44.006 42.059 0.393 0.000 1.227 724 L HN -0.276 nan 8.230 nan 0.000 0.417 725 V N 6.580 126.575 119.914 0.135 0.000 2.326 725 V HA 0.364 4.484 4.120 0.001 0.000 0.281 725 V C 0.199 176.304 176.094 0.018 0.000 1.015 725 V CA -0.661 61.666 62.300 0.044 0.000 0.823 725 V CB 1.182 32.988 31.823 -0.028 0.000 1.009 725 V HN 0.588 nan 8.190 nan 0.000 0.436 726 L N 4.188 125.425 121.223 0.024 0.000 2.426 726 L HA 0.600 4.941 4.340 0.001 0.000 0.271 726 L C 1.119 177.982 176.870 -0.013 0.000 1.169 726 L CA 0.469 55.317 54.840 0.014 0.000 0.836 726 L CB 0.708 42.783 42.059 0.028 0.000 1.112 726 L HN 0.758 nan 8.230 nan 0.000 0.465 727 G N 1.905 110.692 108.800 -0.022 0.000 3.302 727 G HA2 0.238 4.199 3.960 0.001 0.000 0.170 727 G HA3 0.238 4.199 3.960 0.001 0.000 0.170 727 G C -0.807 174.082 174.900 -0.019 0.000 1.119 727 G CA -0.614 44.465 45.100 -0.035 0.000 0.826 727 G HN 0.485 nan 8.290 nan 0.000 0.646 728 K N 0.564 120.950 120.400 -0.023 0.000 2.489 728 K HA 0.192 4.513 4.320 0.001 0.000 0.278 728 K C -0.249 176.358 176.600 0.010 0.000 1.000 728 K CA 0.256 56.540 56.287 -0.005 0.000 1.012 728 K CB 0.062 32.559 32.500 -0.004 0.000 0.903 728 K HN 0.271 nan 8.250 nan 0.000 0.485 729 T N 5.171 119.733 114.554 0.014 0.000 2.834 729 T HA 0.111 4.462 4.350 0.001 0.000 0.298 729 T C 1.314 176.031 174.700 0.029 0.000 0.966 729 T CA -0.211 61.901 62.100 0.019 0.000 1.141 729 T CB 0.437 69.313 68.868 0.013 0.000 0.905 729 T HN 0.492 nan 8.240 nan 0.000 0.535 730 L N 2.417 123.663 121.223 0.037 0.000 2.354 730 L HA 0.419 4.759 4.340 0.001 0.000 0.212 730 L C 1.460 178.343 176.870 0.022 0.000 1.091 730 L CA 0.092 54.960 54.840 0.047 0.000 0.828 730 L CB -0.230 41.875 42.059 0.077 0.000 0.973 730 L HN 0.867 nan 8.230 nan 0.000 0.461 731 G N -0.378 108.425 108.800 0.005 0.000 2.352 731 G HA2 0.103 4.063 3.960 0.001 0.000 0.283 731 G HA3 0.103 4.063 3.960 0.001 0.000 0.283 731 G C -1.709 173.170 174.900 -0.035 0.000 1.308 731 G CA -0.814 44.279 45.100 -0.012 0.000 0.892 731 G HN -0.034 nan 8.290 nan 0.000 0.504 732 E N -0.482 119.689 120.200 -0.050 0.000 2.187 732 E HA 0.566 4.917 4.350 0.001 0.000 0.268 732 E C 0.454 176.984 176.600 -0.117 0.000 0.896 732 E CA -0.395 55.957 56.400 -0.081 0.000 0.766 732 E CB 2.132 31.799 29.700 -0.056 0.000 1.142 732 E HN 0.760 nan 8.360 nan 0.000 0.408 733 G N 0.907 109.587 108.800 -0.200 0.000 2.782 733 G HA2 -0.018 3.943 3.960 0.001 0.000 0.201 733 G HA3 -0.018 3.943 3.960 0.001 0.000 0.201 733 G C 0.625 175.382 174.900 -0.239 0.000 1.374 733 G CA -0.215 44.735 45.100 -0.251 0.000 1.039 733 G HN 0.525 nan 8.290 nan 0.000 0.576 734 E N -0.561 119.485 120.200 -0.256 0.000 2.204 734 E HA -0.072 4.279 4.350 0.001 0.000 0.194 734 E C 1.693 178.275 176.600 -0.030 0.000 0.989 734 E CA 1.279 57.608 56.400 -0.118 0.000 0.824 734 E CB -0.067 29.603 29.700 -0.050 0.000 0.756 734 E HN 0.502 nan 8.360 nan 0.000 0.477 735 F N -3.483 116.446 119.950 -0.035 0.000 2.880 735 F HA 0.531 5.059 4.527 0.001 0.000 0.346 735 F C 0.710 176.495 175.800 -0.025 0.000 1.054 735 F CA -0.007 57.973 58.000 -0.034 0.000 1.151 735 F CB 0.460 39.435 39.000 -0.041 0.000 1.066 735 F HN -0.026 nan 8.300 nan 0.000 0.566 736 G N 0.746 109.414 108.800 -0.220 0.000 2.635 736 G HA2 0.435 4.396 3.960 0.001 0.000 0.194 736 G HA3 0.435 4.396 3.960 0.001 0.000 0.194 736 G C -1.861 172.958 174.900 -0.135 0.000 1.198 736 G CA -0.162 44.912 45.100 -0.043 0.000 0.972 736 G HN 0.143 nan 8.290 nan 0.000 0.520 737 K N -0.653 119.705 120.400 -0.071 0.000 2.318 737 K HA 0.766 5.086 4.320 0.001 0.000 0.249 737 K C -1.372 175.201 176.600 -0.046 0.000 0.942 737 K CA -0.548 55.706 56.287 -0.055 0.000 0.808 737 K CB 1.409 33.903 32.500 -0.009 0.000 1.189 737 K HN 0.916 nan 8.250 nan 0.000 0.428 738 V N 3.092 122.984 119.914 -0.036 0.000 2.487 738 V HA 0.638 4.759 4.120 0.001 0.000 0.298 738 V C -0.176 175.933 176.094 0.025 0.000 1.028 738 V CA -0.648 61.649 62.300 -0.006 0.000 0.860 738 V CB 1.358 33.170 31.823 -0.018 0.000 0.991 738 V HN 0.812 nan 8.190 nan 0.000 0.427 739 V N 1.853 121.793 119.914 0.043 0.000 2.823 739 V HA 0.693 4.813 4.120 0.001 0.000 0.312 739 V C -0.411 175.712 176.094 0.049 0.000 1.072 739 V CA -1.049 61.276 62.300 0.042 0.000 0.937 739 V CB 1.847 33.688 31.823 0.030 0.000 1.013 739 V HN 0.846 nan 8.190 nan 0.000 0.430 740 K N 2.445 122.860 120.400 0.025 0.000 2.237 740 K HA 0.788 5.109 4.320 0.001 0.000 0.270 740 K C -0.238 176.322 176.600 -0.067 0.000 1.015 740 K CA 0.384 56.645 56.287 -0.044 0.000 0.949 740 K CB 1.230 33.662 32.500 -0.115 0.000 0.976 740 K HN 1.382 nan 8.250 nan 0.000 0.472 741 A N 1.452 124.212 122.820 -0.099 0.000 2.599 741 A HA 0.515 4.835 4.320 0.001 0.000 0.290 741 A C -1.165 176.373 177.584 -0.076 0.000 1.101 741 A CA -0.818 51.184 52.037 -0.059 0.000 0.674 741 A CB 1.485 20.489 19.000 0.007 0.000 1.277 741 A HN 0.736 nan 8.150 nan 0.000 0.419 742 T N -1.268 113.265 114.554 -0.035 0.000 2.856 742 T HA 0.808 5.159 4.350 0.001 0.000 0.283 742 T C -0.356 174.445 174.700 0.168 0.000 1.008 742 T CA -0.017 62.097 62.100 0.023 0.000 0.997 742 T CB 1.689 70.500 68.868 -0.095 0.000 0.992 742 T HN 2.060 nan 8.240 nan 0.000 0.454 743 A N 2.869 125.823 122.820 0.224 0.000 2.332 743 A HA 0.657 4.977 4.320 0.001 0.000 0.300 743 A C -0.855 176.960 177.584 0.385 0.000 1.153 743 A CA -0.814 51.372 52.037 0.248 0.000 0.764 743 A CB 0.524 19.386 19.000 -0.229 0.000 1.174 743 A HN 0.874 nan 8.150 nan 0.000 0.467 744 F N 2.794 122.938 119.950 0.323 0.000 2.427 744 F HA 0.370 4.898 4.527 0.001 0.000 0.352 744 F C 1.081 176.944 175.800 0.104 0.000 1.100 744 F CA 0.530 58.457 58.000 -0.122 0.000 1.191 744 F CB -0.172 38.615 39.000 -0.356 0.000 1.128 744 F HN 0.872 nan 8.300 nan 0.000 0.533 745 H N 3.711 122.287 119.070 -0.824 0.000 2.604 745 H HA -0.230 4.327 4.556 0.001 0.000 0.321 745 H C -0.511 174.764 175.328 -0.087 0.000 1.132 745 H CA 0.102 55.806 56.048 -0.572 0.000 1.129 745 H CB -0.851 28.460 29.762 -0.752 0.000 1.526 745 H HN 0.505 nan 8.280 nan 0.000 0.415 746 L N 1.900 123.153 121.223 0.049 0.000 2.369 746 L HA 0.110 4.450 4.340 0.001 0.000 0.279 746 L C 0.528 177.347 176.870 -0.084 0.000 1.108 746 L CA -0.114 54.713 54.840 -0.020 0.000 0.852 746 L CB 0.488 42.332 42.059 -0.359 0.000 1.169 746 L HN 0.187 nan 8.230 nan 0.000 0.452 747 K N 4.373 124.771 120.400 -0.004 0.000 3.071 747 K HA -0.210 4.111 4.320 0.001 0.000 0.265 747 K C 0.861 177.410 176.600 -0.085 0.000 1.060 747 K CA 0.876 57.137 56.287 -0.043 0.000 0.767 747 K CB -2.220 30.260 32.500 -0.034 0.000 1.241 747 K HN 1.259 nan 8.250 nan 0.000 0.486 748 G N -0.050 108.681 108.800 -0.114 0.000 2.155 748 G HA2 -0.380 3.581 3.960 0.001 0.000 0.257 748 G HA3 -0.380 3.581 3.960 0.001 0.000 0.257 748 G C 0.098 174.880 174.900 -0.197 0.000 0.983 748 G CA 0.790 45.781 45.100 -0.181 0.000 0.676 748 G HN 0.444 nan 8.290 nan 0.000 0.528 749 R N 0.368 120.769 120.500 -0.165 0.000 2.357 749 R HA 0.609 4.950 4.340 0.001 0.000 0.296 749 R C 0.881 177.100 176.300 -0.135 0.000 1.052 749 R CA 0.045 56.064 56.100 -0.135 0.000 0.988 749 R CB 0.956 31.187 30.300 -0.115 0.000 1.025 749 R HN 0.486 nan 8.270 nan 0.000 0.469 750 A N 2.309 125.072 122.820 -0.095 0.000 2.483 750 A HA 0.429 4.750 4.320 0.001 0.000 0.238 750 A C 1.067 178.642 177.584 -0.015 0.000 1.070 750 A CA 0.708 52.728 52.037 -0.028 0.000 0.770 750 A CB -0.321 18.673 19.000 -0.009 0.000 1.008 750 A HN 0.921 nan 8.150 nan 0.000 0.497 751 G N 0.414 109.203 108.800 -0.019 0.000 2.566 751 G HA2 -0.219 3.742 3.960 0.001 0.000 0.280 751 G HA3 -0.219 3.742 3.960 0.001 0.000 0.280 751 G C -0.311 174.500 174.900 -0.149 0.000 1.225 751 G CA 0.693 45.773 45.100 -0.033 0.000 0.966 751 G HN 1.172 nan 8.290 nan 0.000 0.560 752 Y N 1.121 121.504 120.300 0.138 0.000 2.341 752 Y HA 0.599 5.150 4.550 0.001 0.000 0.337 752 Y C 0.918 176.829 175.900 0.019 0.000 1.014 752 Y CA 0.015 58.179 58.100 0.106 0.000 1.111 752 Y CB 2.170 40.688 38.460 0.096 0.000 1.194 752 Y HN 0.533 nan 8.280 nan 0.000 0.462 753 T N 2.656 117.283 114.554 0.122 0.000 2.794 753 T HA 0.261 4.612 4.350 0.001 0.000 0.280 753 T C -0.133 174.567 174.700 -0.000 0.000 0.987 753 T CA -0.790 61.313 62.100 0.005 0.000 0.993 753 T CB 0.648 69.430 68.868 -0.144 0.000 0.939 753 T HN 0.502 nan 8.240 nan 0.000 0.449 754 T N 3.742 118.289 114.554 -0.011 0.000 2.834 754 T HA 0.443 4.793 4.350 0.001 0.000 0.298 754 T C 0.511 175.203 174.700 -0.013 0.000 0.966 754 T CA -0.461 61.589 62.100 -0.084 0.000 1.141 754 T CB 0.122 68.877 68.868 -0.188 0.000 0.905 754 T HN 0.577 nan 8.240 nan 0.000 0.535 755 V N 0.084 119.985 119.914 -0.023 0.000 3.158 755 V HA 1.030 5.151 4.120 0.001 0.000 0.311 755 V C -0.580 175.595 176.094 0.134 0.000 1.181 755 V CA -1.601 60.782 62.300 0.137 0.000 1.054 755 V CB 1.708 33.599 31.823 0.114 0.000 1.085 755 V HN 0.961 nan 8.190 nan 0.000 0.446 756 A N 0.754 123.705 122.820 0.219 0.000 2.337 756 A HA 0.908 5.228 4.320 0.001 0.000 0.329 756 A C -0.809 176.858 177.584 0.137 0.000 1.146 756 A CA -0.719 51.431 52.037 0.189 0.000 0.800 756 A CB 1.711 20.841 19.000 0.216 0.000 1.220 756 A HN 1.408 nan 8.150 nan 0.000 0.472 757 V N 3.256 123.234 119.914 0.106 0.000 2.487 757 V HA 0.392 4.513 4.120 0.001 0.000 0.298 757 V C -0.593 175.558 176.094 0.096 0.000 1.028 757 V CA -0.899 61.464 62.300 0.104 0.000 0.860 757 V CB 1.823 33.700 31.823 0.091 0.000 0.991 757 V HN 0.859 nan 8.190 nan 0.000 0.427 758 K N 6.575 127.048 120.400 0.122 0.000 2.159 758 K HA 0.778 5.099 4.320 0.001 0.000 0.266 758 K C -0.500 176.200 176.600 0.167 0.000 0.975 758 K CA -0.290 56.080 56.287 0.138 0.000 0.865 758 K CB 1.982 34.626 32.500 0.240 0.000 1.087 758 K HN 0.873 nan 8.250 nan 0.000 0.446 759 M N 0.475 120.166 119.600 0.152 0.000 2.683 759 M HA 0.477 4.957 4.480 0.001 0.000 0.274 759 M C -1.324 175.070 176.300 0.157 0.000 1.272 759 M CA -1.105 54.281 55.300 0.142 0.000 0.833 759 M CB 1.270 33.925 32.600 0.091 0.000 1.708 759 M HN 0.255 nan 8.290 nan 0.000 0.463 760 L N 2.031 123.328 121.223 0.124 0.000 2.350 760 L HA 0.550 4.890 4.340 0.001 0.000 0.275 760 L C 0.748 177.659 176.870 0.069 0.000 1.099 760 L CA -0.374 54.533 54.840 0.112 0.000 0.808 760 L CB 1.150 43.249 42.059 0.067 0.000 1.149 760 L HN 0.994 nan 8.230 nan 0.000 0.442 761 K N 1.257 121.693 120.400 0.059 0.000 2.276 761 K HA 0.343 4.664 4.320 0.001 0.000 0.259 761 K C 1.021 177.639 176.600 0.031 0.000 1.001 761 K CA 0.460 56.769 56.287 0.036 0.000 0.927 761 K CB -0.069 32.447 32.500 0.028 0.000 0.969 761 K HN 0.802 nan 8.250 nan 0.000 0.490 762 E N 0.801 121.015 120.200 0.023 0.000 2.153 762 E HA -0.150 4.201 4.350 0.001 0.000 0.194 762 E C 1.185 177.795 176.600 0.016 0.000 0.988 762 E CA 1.520 57.931 56.400 0.019 0.000 0.811 762 E CB -0.344 29.366 29.700 0.016 0.000 0.746 762 E HN 0.653 nan 8.360 nan 0.000 0.466 763 N N 0.295 119.005 118.700 0.016 0.000 2.346 763 N HA 0.371 5.111 4.740 0.001 0.000 0.225 763 N C -0.064 175.455 175.510 0.016 0.000 1.144 763 N CA 0.506 53.564 53.050 0.013 0.000 0.837 763 N CB 0.342 38.836 38.487 0.011 0.000 1.069 763 N HN 0.559 nan 8.380 nan 0.000 0.487 764 A N 0.471 123.303 122.820 0.020 0.000 2.531 764 A HA 0.326 4.646 4.320 0.001 0.000 0.236 764 A C 0.908 178.499 177.584 0.011 0.000 1.062 764 A CA -0.207 51.843 52.037 0.023 0.000 0.760 764 A CB 0.124 19.140 19.000 0.026 0.000 0.995 764 A HN 0.346 nan 8.150 nan 0.000 0.501 765 S N 1.927 117.633 115.700 0.010 0.000 2.713 765 S HA 0.588 5.059 4.470 0.001 0.000 0.283 765 S C -2.045 172.548 174.600 -0.012 0.000 1.161 765 S CA -1.147 57.053 58.200 0.000 0.000 0.999 765 S CB 1.050 64.252 63.200 0.003 0.000 1.039 765 S HN 0.390 nan 8.310 nan 0.000 0.548 766 P HA -0.133 nan 4.420 nan 0.000 0.216 766 P C 1.805 179.079 177.300 -0.042 0.000 1.150 766 P CA 1.798 64.879 63.100 -0.031 0.000 0.843 766 P CB -0.151 31.534 31.700 -0.024 0.000 0.787 767 S N -0.769 114.913 115.700 -0.030 0.000 2.402 767 S HA -0.164 4.307 4.470 0.001 0.000 0.229 767 S C 1.877 176.451 174.600 -0.043 0.000 1.021 767 S CA 1.104 59.283 58.200 -0.036 0.000 0.974 767 S CB -0.882 62.305 63.200 -0.022 0.000 0.800 767 S HN 0.152 nan 8.310 nan 0.000 0.484 768 E N 0.579 120.769 120.200 -0.017 0.000 2.047 768 E HA -0.062 4.289 4.350 0.001 0.000 0.191 768 E C 2.038 178.576 176.600 -0.103 0.000 0.987 768 E CA 1.224 57.630 56.400 0.011 0.000 0.799 768 E CB -0.315 29.429 29.700 0.073 0.000 0.752 768 E HN 0.440 nan 8.360 nan 0.000 0.449 769 L N 1.158 122.317 121.223 -0.106 0.000 2.012 769 L HA -0.217 4.124 4.340 0.001 0.000 0.210 769 L C 2.433 179.156 176.870 -0.246 0.000 1.073 769 L CA 1.900 56.634 54.840 -0.178 0.000 0.748 769 L CB -0.746 41.242 42.059 -0.117 0.000 0.891 769 L HN -0.107 nan 8.230 nan 0.000 0.431 770 R N -0.300 120.093 120.500 -0.178 0.000 2.096 770 R HA -0.185 4.156 4.340 0.001 0.000 0.240 770 R C 2.031 178.191 176.300 -0.233 0.000 1.139 770 R CA 1.952 57.949 56.100 -0.172 0.000 0.952 770 R CB -1.427 28.808 30.300 -0.109 0.000 0.854 770 R HN 0.682 nan 8.270 nan 0.000 0.436 771 D N 0.386 120.632 120.400 -0.256 0.000 2.123 771 D HA -0.128 4.512 4.640 0.001 0.000 0.196 771 D C 2.009 177.895 176.300 -0.690 0.000 0.992 771 D CA 1.653 55.455 54.000 -0.329 0.000 0.833 771 D CB -0.522 40.178 40.800 -0.167 0.000 0.954 771 D HN 0.408 nan 8.370 nan 0.000 0.455 772 L N 0.172 120.746 121.223 -1.082 0.000 2.017 772 L HA -0.152 4.189 4.340 0.001 0.000 0.208 772 L C 2.208 178.738 176.870 -0.567 0.000 1.073 772 L CA 1.128 55.218 54.840 -1.250 0.000 0.745 772 L CB -0.139 41.355 42.059 -0.943 0.000 0.894 772 L HN 0.018 nan 8.230 nan 0.000 0.432 773 L N -1.034 119.912 121.223 -0.461 0.000 2.141 773 L HA -0.172 4.169 4.340 0.001 0.000 0.209 773 L C 2.766 179.545 176.870 -0.151 0.000 1.094 773 L CA 1.132 55.769 54.840 -0.338 0.000 0.763 773 L CB -0.573 41.281 42.059 -0.342 0.000 0.908 773 L HN 0.296 nan 8.230 nan 0.000 0.437 774 S N -0.102 115.490 115.700 -0.181 0.000 2.368 774 S HA -0.260 4.211 4.470 0.001 0.000 0.225 774 S C 1.951 176.502 174.600 -0.082 0.000 1.030 774 S CA 1.787 59.917 58.200 -0.116 0.000 0.999 774 S CB -0.060 63.069 63.200 -0.118 0.000 0.844 774 S HN 0.492 nan 8.310 nan 0.000 0.459 775 E N -0.494 119.654 120.200 -0.087 0.000 2.058 775 E HA -0.195 4.155 4.350 0.001 0.000 0.194 775 E C 1.835 178.421 176.600 -0.024 0.000 0.997 775 E CA 1.493 57.900 56.400 0.011 0.000 0.801 775 E CB -0.412 29.355 29.700 0.112 0.000 0.746 775 E HN 0.604 nan 8.360 nan 0.000 0.450 776 F N 1.940 121.783 119.950 -0.179 0.000 2.095 776 F HA -0.198 4.330 4.527 0.001 0.000 0.298 776 F C 1.920 177.582 175.800 -0.230 0.000 1.104 776 F CA 1.819 59.703 58.000 -0.194 0.000 1.232 776 F CB -0.384 38.527 39.000 -0.150 0.000 0.987 776 F HN 0.055 nan 8.300 nan 0.000 0.475 777 N N 0.277 118.835 118.700 -0.237 0.000 2.244 777 N HA -0.135 4.606 4.740 0.001 0.000 0.183 777 N C 2.039 177.365 175.510 -0.308 0.000 1.016 777 N CA 1.554 54.410 53.050 -0.322 0.000 0.866 777 N CB -0.370 38.049 38.487 -0.114 0.000 0.980 777 N HN 0.267 nan 8.380 nan 0.000 0.430 778 V N 1.871 121.647 119.914 -0.230 0.000 2.283 778 V HA -0.110 4.011 4.120 0.001 0.000 0.243 778 V C 2.407 178.304 176.094 -0.328 0.000 1.039 778 V CA 1.019 63.195 62.300 -0.208 0.000 1.016 778 V CB -0.424 31.345 31.823 -0.091 0.000 0.650 778 V HN 0.213 nan 8.190 nan 0.000 0.449 779 L N -0.400 120.572 121.223 -0.419 0.000 2.265 779 L HA -0.184 4.157 4.340 0.001 0.000 0.215 779 L C 2.482 179.060 176.870 -0.487 0.000 1.117 779 L CA 1.365 55.918 54.840 -0.478 0.000 0.782 779 L CB -0.602 41.200 42.059 -0.428 0.000 0.914 779 L HN 0.332 nan 8.230 nan 0.000 0.441 780 K N -0.055 119.948 120.400 -0.662 0.000 2.209 780 K HA -0.185 4.136 4.320 0.001 0.000 0.204 780 K C 1.837 178.307 176.600 -0.216 0.000 1.048 780 K CA 1.145 57.001 56.287 -0.718 0.000 0.940 780 K CB 0.003 31.955 32.500 -0.914 0.000 0.729 780 K HN 0.493 nan 8.250 nan 0.000 0.451 781 Q N -0.066 119.623 119.800 -0.185 0.000 2.392 781 Q HA 0.076 4.417 4.340 0.001 0.000 0.203 781 Q C -0.197 175.810 176.000 0.011 0.000 0.917 781 Q CA 0.099 55.867 55.803 -0.058 0.000 0.939 781 Q CB 0.852 29.544 28.738 -0.077 0.000 1.063 781 Q HN -0.026 nan 8.270 nan 0.000 0.516 782 V N 1.865 121.768 119.914 -0.019 0.000 2.483 782 V HA 0.306 4.427 4.120 0.001 0.000 0.295 782 V C -0.343 175.782 176.094 0.051 0.000 1.035 782 V CA -0.742 61.606 62.300 0.079 0.000 0.896 782 V CB 1.734 33.526 31.823 -0.051 0.000 0.986 782 V HN 0.218 nan 8.190 nan 0.000 0.447 783 N N 3.163 121.903 118.700 0.066 0.000 2.594 783 N HA 0.278 5.019 4.740 0.001 0.000 0.280 783 N C -1.810 173.506 175.510 -0.322 0.000 1.156 783 N CA -0.362 52.639 53.050 -0.082 0.000 0.831 783 N CB 1.076 39.554 38.487 -0.016 0.000 1.379 783 N HN 0.901 nan 8.380 nan 0.000 0.536 784 H N 3.436 122.226 119.070 -0.465 0.000 2.974 784 H HA 0.293 4.849 4.556 0.001 0.000 0.366 784 H C -2.230 172.893 175.328 -0.342 0.000 1.155 784 H CA -1.081 54.627 56.048 -0.568 0.000 1.186 784 H CB 2.666 31.882 29.762 -0.911 0.000 1.799 784 H HN 0.298 nan 8.280 nan 0.000 0.541 785 P HA -0.105 nan 4.420 nan 0.000 0.220 785 P C 0.455 177.455 177.300 -0.500 0.000 1.144 785 P CA 1.340 64.110 63.100 -0.550 0.000 0.800 785 P CB 0.180 31.447 31.700 -0.722 0.000 0.772 786 H N -2.299 116.863 119.070 0.153 0.000 2.581 786 H HA 0.306 4.863 4.556 0.001 0.000 0.275 786 H C -0.112 175.273 175.328 0.095 0.000 1.126 786 H CA -0.142 55.981 56.048 0.125 0.000 1.097 786 H CB 0.618 30.443 29.762 0.105 0.000 1.626 786 H HN -0.041 nan 8.280 nan 0.000 0.565 787 V N 1.865 121.867 119.914 0.146 0.000 2.459 787 V HA 0.133 4.254 4.120 0.001 0.000 0.295 787 V C 0.513 176.621 176.094 0.024 0.000 1.029 787 V CA -1.008 61.359 62.300 0.111 0.000 0.874 787 V CB 2.417 34.288 31.823 0.079 0.000 0.985 787 V HN 0.063 nan 8.190 nan 0.000 0.438 788 I N 4.374 124.979 120.570 0.058 0.000 2.845 788 I HA -0.000 4.171 4.170 0.001 0.000 0.296 788 I C 0.662 176.707 176.117 -0.120 0.000 1.216 788 I CA 0.809 62.098 61.300 -0.018 0.000 1.438 788 I CB 0.162 38.184 38.000 0.037 0.000 1.342 788 I HN 0.635 nan 8.210 nan 0.000 0.577 789 K N 6.829 127.114 120.400 -0.191 0.000 2.205 789 K HA 0.323 4.643 4.320 0.001 0.000 0.279 789 K C -0.963 175.410 176.600 -0.379 0.000 1.027 789 K CA -0.835 55.286 56.287 -0.276 0.000 0.932 789 K CB 0.873 33.185 32.500 -0.314 0.000 1.032 789 K HN 0.565 nan 8.250 nan 0.000 0.466 790 L N 4.821 125.891 121.223 -0.255 0.000 2.305 790 L HA 0.180 4.521 4.340 0.001 0.000 0.281 790 L C -0.437 176.444 176.870 0.018 0.000 1.085 790 L CA 0.265 55.003 54.840 -0.170 0.000 0.813 790 L CB 0.634 42.552 42.059 -0.235 0.000 1.157 790 L HN 0.704 nan 8.230 nan 0.000 0.436 791 Y N 3.810 124.242 120.300 0.219 0.000 2.522 791 Y HA 0.601 5.151 4.550 0.001 0.000 0.277 791 Y C 1.339 177.484 175.900 0.408 0.000 1.104 791 Y CA -0.018 58.236 58.100 0.257 0.000 1.260 791 Y CB 0.138 38.633 38.460 0.059 0.000 1.151 791 Y HN 0.736 nan 8.280 nan 0.000 0.539 792 G N -0.925 108.207 108.800 0.554 0.000 2.344 792 G HA2 0.551 4.512 3.960 0.001 0.000 0.282 792 G HA3 0.551 4.512 3.960 0.001 0.000 0.282 792 G C -1.861 173.294 174.900 0.426 0.000 1.281 792 G CA -0.246 45.220 45.100 0.611 0.000 0.877 792 G HN 0.321 nan 8.290 nan 0.000 0.494 793 A N -1.782 121.246 122.820 0.345 0.000 2.594 793 A HA 0.658 4.979 4.320 0.001 0.000 0.295 793 A C -1.017 176.656 177.584 0.147 0.000 1.071 793 A CA -0.162 51.974 52.037 0.165 0.000 0.685 793 A CB 1.243 20.175 19.000 -0.113 0.000 1.285 793 A HN 1.693 nan 8.150 nan 0.000 0.405 794 C N 2.215 121.595 119.300 0.133 0.000 2.264 794 C HA 0.577 5.038 4.460 0.001 0.000 0.322 794 C C 1.479 176.489 174.990 0.034 0.000 1.210 794 C CA 0.146 59.221 59.018 0.095 0.000 1.539 794 C CB -0.193 27.635 27.740 0.146 0.000 2.167 794 C HN 0.966 nan 8.230 nan 0.000 0.463 795 S N 1.338 116.976 115.700 -0.102 0.000 2.559 795 S HA 0.074 4.544 4.470 0.001 0.000 0.226 795 S C 0.784 175.343 174.600 -0.069 0.000 1.000 795 S CA 0.003 58.112 58.200 -0.152 0.000 0.948 795 S CB 0.033 62.800 63.200 -0.722 0.000 0.870 795 S HN 0.744 nan 8.310 nan 0.000 0.497 796 Q N 0.911 120.686 119.800 -0.042 0.000 2.189 796 Q HA 0.336 4.677 4.340 0.001 0.000 0.223 796 Q C -1.070 174.927 176.000 -0.005 0.000 0.828 796 Q CA 0.255 56.041 55.803 -0.028 0.000 0.967 796 Q CB 0.697 29.411 28.738 -0.040 0.000 1.139 796 Q HN 0.587 nan 8.270 nan 0.000 0.497 797 D N 0.065 120.473 120.400 0.012 0.000 2.381 797 D HA 0.449 5.090 4.640 0.001 0.000 0.245 797 D C 0.094 176.412 176.300 0.030 0.000 1.297 797 D CA 0.204 54.215 54.000 0.018 0.000 0.931 797 D CB 1.119 41.929 40.800 0.017 0.000 1.334 797 D HN 0.204 nan 8.370 nan 0.000 0.535 798 G N 2.388 111.206 108.800 0.029 0.000 2.553 798 G HA2 -0.211 3.750 3.960 0.001 0.000 0.242 798 G HA3 -0.211 3.750 3.960 0.001 0.000 0.242 798 G C -2.133 172.794 174.900 0.045 0.000 1.277 798 G CA -1.197 43.923 45.100 0.034 0.000 0.910 798 G HN 0.391 nan 8.290 nan 0.000 0.576 799 P HA 0.380 nan 4.420 nan 0.000 0.265 799 P C 0.514 177.860 177.300 0.075 0.000 1.187 799 P CA -0.146 62.987 63.100 0.054 0.000 0.766 799 P CB 0.151 31.881 31.700 0.051 0.000 0.820 800 L N 2.892 124.165 121.223 0.083 0.000 2.499 800 L HA 0.151 4.492 4.340 0.001 0.000 0.273 800 L C 0.399 177.331 176.870 0.103 0.000 1.195 800 L CA 0.302 55.218 54.840 0.125 0.000 0.882 800 L CB -0.411 41.698 42.059 0.085 0.000 1.133 800 L HN 0.216 nan 8.230 nan 0.000 0.483 801 L N 4.879 126.182 121.223 0.134 0.000 2.408 801 L HA 0.552 4.893 4.340 0.001 0.000 0.268 801 L C -0.599 176.354 176.870 0.139 0.000 0.986 801 L CA -0.564 54.352 54.840 0.127 0.000 0.820 801 L CB 2.278 44.417 42.059 0.134 0.000 1.303 801 L HN 0.472 nan 8.230 nan 0.000 0.411 802 L N 4.003 125.309 121.223 0.139 0.000 2.317 802 L HA 0.576 4.916 4.340 0.001 0.000 0.281 802 L C -0.567 176.404 176.870 0.169 0.000 1.024 802 L CA -0.568 54.370 54.840 0.162 0.000 0.810 802 L CB 2.107 44.273 42.059 0.178 0.000 1.240 802 L HN 0.471 nan 8.230 nan 0.000 0.427 803 I N 4.021 124.704 120.570 0.188 0.000 2.362 803 I HA 0.453 4.623 4.170 0.001 0.000 0.289 803 I C -0.160 176.081 176.117 0.208 0.000 0.994 803 I CA -0.704 60.704 61.300 0.180 0.000 1.158 803 I CB 1.788 39.860 38.000 0.119 0.000 1.315 803 I HN 0.334 nan 8.210 nan 0.000 0.451 804 V N 1.656 121.676 119.914 0.176 0.000 3.102 804 V HA 0.512 4.633 4.120 0.001 0.000 0.312 804 V C -0.176 175.947 176.094 0.048 0.000 1.135 804 V CA -0.989 61.315 62.300 0.006 0.000 1.022 804 V CB 1.795 33.625 31.823 0.012 0.000 1.056 804 V HN 0.801 nan 8.190 nan 0.000 0.436 805 E N 1.150 121.196 120.200 -0.258 0.000 2.608 805 E HA -0.039 4.312 4.350 0.001 0.000 0.259 805 E C -1.361 175.333 176.600 0.157 0.000 0.951 805 E CA 0.058 56.461 56.400 0.004 0.000 0.945 805 E CB 0.263 29.879 29.700 -0.140 0.000 0.916 805 E HN 0.765 nan 8.360 nan 0.000 0.477 806 Y N 3.328 123.692 120.300 0.107 0.000 2.316 806 Y HA 0.392 4.942 4.550 0.001 0.000 0.331 806 Y C -0.578 175.333 175.900 0.019 0.000 1.083 806 Y CA -0.750 57.382 58.100 0.053 0.000 1.206 806 Y CB 1.003 39.493 38.460 0.050 0.000 1.195 806 Y HN 0.464 nan 8.280 nan 0.000 0.497 807 A N 7.382 129.900 122.820 -0.503 0.000 2.322 807 A HA 0.291 4.612 4.320 0.001 0.000 0.327 807 A C 0.914 177.987 177.584 -0.852 0.000 1.394 807 A CA -0.547 51.200 52.037 -0.482 0.000 0.921 807 A CB 0.024 18.879 19.000 -0.241 0.000 1.153 807 A HN 0.987 nan 8.150 nan 0.000 0.523 808 K N 1.432 121.327 120.400 -0.841 0.000 2.280 808 K HA -0.153 4.167 4.320 0.001 0.000 0.202 808 K C 0.113 176.331 176.600 -0.636 0.000 1.047 808 K CA 1.868 57.642 56.287 -0.855 0.000 0.942 808 K CB -0.349 31.872 32.500 -0.465 0.000 0.739 808 K HN 0.630 nan 8.250 nan 0.000 0.457 809 Y N 1.149 121.334 120.300 -0.191 0.000 2.466 809 Y HA 0.242 4.792 4.550 0.001 0.000 0.272 809 Y C 1.432 177.310 175.900 -0.038 0.000 1.169 809 Y CA 0.271 58.345 58.100 -0.044 0.000 1.285 809 Y CB 0.208 38.666 38.460 -0.005 0.000 1.078 809 Y HN 0.403 nan 8.280 nan 0.000 0.523 810 G N 0.377 109.148 108.800 -0.048 0.000 2.598 810 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 810 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 810 G C -0.001 174.893 174.900 -0.010 0.000 1.302 810 G CA -0.339 44.748 45.100 -0.022 0.000 0.903 810 G HN 0.607 nan 8.290 nan 0.000 0.575 811 S N -0.330 115.377 115.700 0.013 0.000 2.576 811 S HA 0.437 4.907 4.470 0.001 0.000 0.276 811 S C 1.531 176.151 174.600 0.033 0.000 1.339 811 S CA 0.337 58.538 58.200 0.001 0.000 1.039 811 S CB 1.627 64.831 63.200 0.005 0.000 0.902 811 S HN 1.939 nan 8.310 nan 0.000 0.516 812 L N 2.271 123.485 121.223 -0.016 0.000 2.043 812 L HA -0.103 4.237 4.340 0.001 0.000 0.212 812 L C 2.686 179.623 176.870 0.112 0.000 1.075 812 L CA 2.017 56.857 54.840 0.000 0.000 0.752 812 L CB -1.055 40.971 42.059 -0.054 0.000 0.891 812 L HN 0.969 nan 8.230 nan 0.000 0.432 813 R N -0.836 119.716 120.500 0.087 0.000 2.091 813 R HA -0.152 4.188 4.340 0.001 0.000 0.238 813 R C 2.142 178.507 176.300 0.108 0.000 1.136 813 R CA 1.578 57.741 56.100 0.105 0.000 0.959 813 R CB -0.760 29.595 30.300 0.092 0.000 0.856 813 R HN 0.558 nan 8.270 nan 0.000 0.437 814 G N -0.162 108.702 108.800 0.106 0.000 2.403 814 G HA2 -0.279 3.681 3.960 0.001 0.000 0.216 814 G HA3 -0.279 3.681 3.960 0.001 0.000 0.216 814 G C 1.258 176.230 174.900 0.120 0.000 1.154 814 G CA 0.371 45.530 45.100 0.099 0.000 0.784 814 G HN 0.392 nan 8.290 nan 0.000 0.538 815 F N 1.240 121.194 119.950 0.007 0.000 2.126 815 F HA -0.038 4.490 4.527 0.001 0.000 0.299 815 F C 2.384 178.183 175.800 -0.001 0.000 1.096 815 F CA 1.343 59.337 58.000 -0.009 0.000 1.255 815 F CB -0.080 38.883 39.000 -0.062 0.000 0.997 815 F HN 0.049 nan 8.300 nan 0.000 0.479 816 L N -0.306 120.996 121.223 0.132 0.000 2.072 816 L HA -0.126 4.215 4.340 0.001 0.000 0.205 816 L C 2.550 179.405 176.870 -0.024 0.000 1.079 816 L CA 1.141 56.012 54.840 0.052 0.000 0.752 816 L CB -0.638 41.498 42.059 0.129 0.000 0.906 816 L HN -0.031 nan 8.230 nan 0.000 0.436 817 R N 0.256 120.760 120.500 0.006 0.000 2.237 817 R HA -0.119 4.221 4.340 0.001 0.000 0.219 817 R C 1.925 178.204 176.300 -0.036 0.000 1.080 817 R CA 1.256 57.354 56.100 -0.003 0.000 0.995 817 R CB -0.208 30.108 30.300 0.027 0.000 0.875 817 R HN 0.465 nan 8.270 nan 0.000 0.462 818 E N 0.495 120.650 120.200 -0.075 0.000 2.463 818 E HA 0.132 4.482 4.350 0.001 0.000 0.193 818 E C 0.165 176.672 176.600 -0.155 0.000 1.041 818 E CA 0.049 56.391 56.400 -0.097 0.000 0.879 818 E CB 0.558 30.204 29.700 -0.090 0.000 0.997 818 E HN 0.109 nan 8.360 nan 0.000 0.478 819 S N -1.044 114.555 115.700 -0.168 0.000 2.664 819 S HA 0.880 5.351 4.470 0.001 0.000 0.304 819 S C 0.243 174.782 174.600 -0.101 0.000 1.099 819 S CA -0.026 58.067 58.200 -0.179 0.000 1.003 819 S CB 1.602 64.664 63.200 -0.229 0.000 1.092 819 S HN 0.788 nan 8.310 nan 0.000 0.525 820 R N 0.262 120.710 120.500 -0.087 0.000 2.803 820 R HA 0.849 5.190 4.340 0.001 0.000 0.276 820 R C -0.192 176.074 176.300 -0.058 0.000 0.978 820 R CA -0.551 55.511 56.100 -0.062 0.000 0.939 820 R CB -0.413 29.856 30.300 -0.052 0.000 1.179 820 R HN 0.894 nan 8.270 nan 0.000 0.472 845 A N 2.213 124.996 122.820 -0.061 0.000 2.330 845 A HA 0.700 5.021 4.320 0.001 0.000 0.313 845 A C -0.950 176.612 177.584 -0.038 0.000 1.124 845 A CA -0.858 51.149 52.037 -0.050 0.000 0.774 845 A CB 1.191 20.169 19.000 -0.035 0.000 1.198 845 A HN 0.516 nan 8.150 nan 0.000 0.465 846 L N 2.345 123.543 121.223 -0.042 0.000 2.346 846 L HA 0.592 4.933 4.340 0.001 0.000 0.276 846 L C 0.654 177.486 176.870 -0.063 0.000 1.006 846 L CA -0.677 54.141 54.840 -0.036 0.000 0.817 846 L CB 2.360 44.419 42.059 0.000 0.000 1.272 846 L HN 0.881 nan 8.230 nan 0.000 0.421 847 T N -1.262 113.240 114.554 -0.087 0.000 2.934 847 T HA 0.236 4.587 4.350 0.001 0.000 0.283 847 T C 0.877 175.505 174.700 -0.121 0.000 1.005 847 T CA -0.776 61.270 62.100 -0.091 0.000 1.041 847 T CB 1.522 70.340 68.868 -0.084 0.000 1.042 847 T HN 0.538 nan 8.240 nan 0.000 0.505 848 M N 2.057 121.598 119.600 -0.098 0.000 2.144 848 M HA 0.041 4.521 4.480 0.001 0.000 0.260 848 M C 2.187 178.410 176.300 -0.128 0.000 1.067 848 M CA 2.125 57.365 55.300 -0.101 0.000 1.095 848 M CB -1.463 31.094 32.600 -0.073 0.000 1.365 848 M HN 0.941 nan 8.290 nan 0.000 0.406 849 G N -0.410 108.315 108.800 -0.125 0.000 2.446 849 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 849 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 849 G C 1.288 176.057 174.900 -0.218 0.000 1.168 849 G CA 1.198 46.216 45.100 -0.138 0.000 0.771 849 G HN 0.478 nan 8.290 nan 0.000 0.551 850 D N 0.701 120.923 120.400 -0.297 0.000 2.092 850 D HA -0.106 4.534 4.640 0.001 0.000 0.193 850 D C 2.688 178.400 176.300 -0.979 0.000 0.994 850 D CA 0.723 54.365 54.000 -0.596 0.000 0.828 850 D CB -0.419 40.062 40.800 -0.530 0.000 0.963 850 D HN 0.299 nan 8.370 nan 0.000 0.450 851 L N 0.508 121.369 121.223 -0.603 0.000 2.079 851 L HA -0.164 4.177 4.340 0.001 0.000 0.210 851 L C 2.594 179.370 176.870 -0.158 0.000 1.081 851 L CA 0.794 55.420 54.840 -0.357 0.000 0.752 851 L CB -0.357 41.621 42.059 -0.136 0.000 0.896 851 L HN 0.028 nan 8.230 nan 0.000 0.433 852 I N -1.195 119.298 120.570 -0.129 0.000 2.353 852 I HA -0.242 3.929 4.170 0.001 0.000 0.248 852 I C 2.820 178.974 176.117 0.061 0.000 1.119 852 I CA 0.978 62.275 61.300 -0.005 0.000 1.417 852 I CB -0.234 37.752 38.000 -0.024 0.000 1.078 852 I HN 0.184 nan 8.210 nan 0.000 0.421 853 S N 0.884 116.557 115.700 -0.044 0.000 2.370 853 S HA -0.179 4.292 4.470 0.001 0.000 0.226 853 S C 2.054 176.839 174.600 0.308 0.000 1.033 853 S CA 1.521 59.770 58.200 0.082 0.000 1.011 853 S CB -0.247 62.937 63.200 -0.027 0.000 0.852 853 S HN 0.281 nan 8.310 nan 0.000 0.457 854 F N 2.052 122.068 119.950 0.109 0.000 2.102 854 F HA 0.103 4.631 4.527 0.001 0.000 0.298 854 F C 2.834 178.694 175.800 0.099 0.000 1.105 854 F CA 0.332 58.376 58.000 0.073 0.000 1.239 854 F CB -1.690 37.338 39.000 0.046 0.000 0.991 854 F HN 0.297 nan 8.300 nan 0.000 0.474 855 A N -0.782 122.237 122.820 0.331 0.000 1.940 855 A HA -0.262 4.058 4.320 0.001 0.000 0.219 855 A C 2.176 179.994 177.584 0.390 0.000 1.176 855 A CA 1.621 53.853 52.037 0.326 0.000 0.631 855 A CB -1.669 17.500 19.000 0.280 0.000 0.814 855 A HN 0.590 nan 8.150 nan 0.000 0.446 856 W N 0.567 121.958 121.300 0.150 0.000 2.381 856 W HA -0.162 4.499 4.660 0.001 0.000 0.301 856 W C 2.290 178.816 176.519 0.013 0.000 1.205 856 W CA 1.882 59.278 57.345 0.086 0.000 1.285 856 W CB -0.247 29.242 29.460 0.048 0.000 1.133 856 W HN 0.444 nan 8.180 nan 0.000 0.521 857 Q N 0.272 120.077 119.800 0.008 0.000 2.061 857 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 857 Q C 2.205 177.927 176.000 -0.463 0.000 0.984 857 Q CA 2.382 57.859 55.803 -0.544 0.000 0.846 857 Q CB -0.568 27.869 28.738 -0.500 0.000 0.902 857 Q HN 0.424 nan 8.270 nan 0.000 0.421 858 I N 0.181 120.669 120.570 -0.137 0.000 2.179 858 I HA -0.287 3.884 4.170 0.001 0.000 0.242 858 I C 2.629 178.684 176.117 -0.104 0.000 1.088 858 I CA 1.074 62.361 61.300 -0.021 0.000 1.357 858 I CB -0.426 37.682 38.000 0.179 0.000 1.051 858 I HN 0.154 nan 8.210 nan 0.000 0.409 859 S N 0.058 115.710 115.700 -0.079 0.000 2.400 859 S HA -0.209 4.262 4.470 0.001 0.000 0.232 859 S C 2.070 176.434 174.600 -0.394 0.000 1.025 859 S CA 1.311 59.327 58.200 -0.306 0.000 0.993 859 S CB -0.117 62.938 63.200 -0.242 0.000 0.808 859 S HN 0.364 nan 8.310 nan 0.000 0.478 860 Q N 0.417 119.912 119.800 -0.509 0.000 2.050 860 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 860 Q C 2.449 178.202 176.000 -0.412 0.000 0.980 860 Q CA 1.660 57.187 55.803 -0.460 0.000 0.840 860 Q CB -1.366 27.016 28.738 -0.593 0.000 0.898 860 Q HN 0.652 nan 8.270 nan 0.000 0.424 861 G N 0.722 109.284 108.800 -0.398 0.000 2.442 861 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 861 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 861 G C 1.418 176.102 174.900 -0.359 0.000 1.141 861 G CA 0.895 45.704 45.100 -0.485 0.000 0.763 861 G HN 0.164 nan 8.290 nan 0.000 0.554 862 M N 0.191 119.508 119.600 -0.471 0.000 2.132 862 M HA -0.015 4.466 4.480 0.001 0.000 0.263 862 M C 2.547 178.480 176.300 -0.613 0.000 1.065 862 M CA 0.950 55.792 55.300 -0.763 0.000 1.122 862 M CB -1.329 30.279 32.600 -1.652 0.000 1.365 862 M HN 0.325 nan 8.290 nan 0.000 0.411 863 Q N -1.155 118.394 119.800 -0.418 0.000 2.077 863 Q HA -0.258 4.082 4.340 0.001 0.000 0.206 863 Q C 2.103 178.041 176.000 -0.102 0.000 0.989 863 Q CA 2.125 57.851 55.803 -0.129 0.000 0.853 863 Q CB -0.416 28.279 28.738 -0.072 0.000 0.907 863 Q HN 0.579 nan 8.270 nan 0.000 0.418 864 Y N 0.866 121.006 120.300 -0.266 0.000 2.145 864 Y HA -0.239 4.311 4.550 0.001 0.000 0.286 864 Y C 1.851 177.670 175.900 -0.135 0.000 1.145 864 Y CA 1.519 59.493 58.100 -0.209 0.000 1.148 864 Y CB -0.272 37.945 38.460 -0.405 0.000 0.981 864 Y HN 0.037 nan 8.280 nan 0.000 0.507 865 L N -0.150 120.978 121.223 -0.158 0.000 2.017 865 L HA -0.221 4.119 4.340 0.001 0.000 0.208 865 L C 2.849 179.638 176.870 -0.135 0.000 1.073 865 L CA 1.229 55.989 54.840 -0.133 0.000 0.745 865 L CB -1.130 40.946 42.059 0.028 0.000 0.894 865 L HN 0.351 nan 8.230 nan 0.000 0.432 866 A N 0.267 123.032 122.820 -0.092 0.000 1.940 866 A HA -0.267 4.054 4.320 0.001 0.000 0.219 866 A C 2.405 179.961 177.584 -0.048 0.000 1.176 866 A CA 2.205 54.239 52.037 -0.005 0.000 0.631 866 A CB -0.889 18.175 19.000 0.108 0.000 0.814 866 A HN 0.473 nan 8.150 nan 0.000 0.446 867 E N -0.679 119.455 120.200 -0.110 0.000 2.110 867 E HA -0.084 4.267 4.350 0.001 0.000 0.193 867 E C 1.817 178.322 176.600 -0.159 0.000 0.988 867 E CA 1.478 57.806 56.400 -0.120 0.000 0.804 867 E CB -0.744 28.879 29.700 -0.128 0.000 0.745 867 E HN 0.707 nan 8.360 nan 0.000 0.458 868 M N -0.882 118.563 119.600 -0.257 0.000 2.659 868 M HA 0.148 4.628 4.480 0.001 0.000 0.243 868 M C 1.626 177.861 176.300 -0.108 0.000 1.111 868 M CA 1.045 56.214 55.300 -0.219 0.000 1.070 868 M CB 0.036 32.438 32.600 -0.329 0.000 1.525 868 M HN 0.482 nan 8.290 nan 0.000 0.517 869 K N 0.752 121.111 120.400 -0.068 0.000 3.129 869 K HA -0.170 4.151 4.320 0.001 0.000 0.273 869 K C -0.481 176.118 176.600 -0.001 0.000 1.123 869 K CA 1.049 57.324 56.287 -0.020 0.000 0.800 869 K CB -3.048 29.443 32.500 -0.015 0.000 1.238 869 K HN 0.503 nan 8.250 nan 0.000 0.492 870 L N 0.122 121.346 121.223 0.002 0.000 2.295 870 L HA 0.633 4.974 4.340 0.001 0.000 0.285 870 L C 0.479 177.398 176.870 0.082 0.000 1.035 870 L CA -1.395 53.472 54.840 0.045 0.000 0.806 870 L CB 2.213 44.313 42.059 0.069 0.000 1.214 870 L HN 0.120 nan 8.230 nan 0.000 0.426 871 V N 2.914 122.882 119.914 0.090 0.000 2.370 871 V HA 0.107 4.228 4.120 0.001 0.000 0.279 871 V C 0.929 177.087 176.094 0.106 0.000 1.029 871 V CA -0.428 61.946 62.300 0.123 0.000 0.870 871 V CB 1.068 32.968 31.823 0.128 0.000 0.984 871 V HN 0.775 nan 8.190 nan 0.000 0.451 872 H N 5.323 124.407 119.070 0.023 0.000 2.363 872 H HA -0.028 4.528 4.556 0.001 0.000 0.301 872 H C 1.666 176.943 175.328 -0.085 0.000 1.074 872 H CA 1.996 57.993 56.048 -0.085 0.000 1.354 872 H CB 0.399 30.062 29.762 -0.165 0.000 1.397 872 H HN 0.754 nan 8.280 nan 0.000 0.516 873 R N -1.129 119.461 120.500 0.151 0.000 3.928 873 R HA -0.188 4.152 4.340 0.001 0.000 0.417 873 R C -0.024 176.361 176.300 0.142 0.000 0.647 873 R CA 1.611 57.767 56.100 0.093 0.000 1.610 873 R CB -1.418 28.770 30.300 -0.186 0.000 2.164 873 R HN 0.293 nan 8.270 nan 0.000 0.406 874 D N 0.402 120.935 120.400 0.221 0.000 2.804 874 D HA 0.201 4.842 4.640 0.001 0.000 0.308 874 D C -1.013 175.399 176.300 0.187 0.000 1.371 874 D CA -0.372 53.710 54.000 0.136 0.000 0.823 874 D CB 0.315 41.093 40.800 -0.038 0.000 1.126 874 D HN -0.057 nan 8.370 nan 0.000 0.467 875 L N 1.507 122.843 121.223 0.189 0.000 2.410 875 L HA 0.569 4.909 4.340 0.001 0.000 0.273 875 L C -0.130 176.780 176.870 0.067 0.000 1.144 875 L CA 0.135 54.978 54.840 0.005 0.000 0.863 875 L CB 0.446 42.569 42.059 0.106 0.000 1.140 875 L HN 0.214 nan 8.230 nan 0.000 0.463 876 A N 3.544 126.342 122.820 -0.037 0.000 2.583 876 A HA 0.650 4.970 4.320 0.001 0.000 0.292 876 A C 0.368 177.943 177.584 -0.015 0.000 1.045 876 A CA -0.098 51.896 52.037 -0.071 0.000 0.672 876 A CB 0.165 18.739 19.000 -0.709 0.000 1.283 876 A HN 0.874 nan 8.150 nan 0.000 0.419 877 A N 0.856 123.740 122.820 0.108 0.000 1.972 877 A HA -0.119 4.202 4.320 0.001 0.000 0.219 877 A C 1.931 179.522 177.584 0.012 0.000 1.169 877 A CA 1.962 54.046 52.037 0.078 0.000 0.635 877 A CB -0.583 18.510 19.000 0.156 0.000 0.810 877 A HN 1.185 nan 8.150 nan 0.000 0.446 878 R N -0.254 120.225 120.500 -0.035 0.000 2.193 878 R HA -0.051 4.289 4.340 0.001 0.000 0.229 878 R C 0.582 176.834 176.300 -0.079 0.000 1.110 878 R CA 1.813 57.874 56.100 -0.065 0.000 0.988 878 R CB -0.629 29.601 30.300 -0.117 0.000 0.871 878 R HN 0.589 nan 8.270 nan 0.000 0.458 879 N N 0.139 118.784 118.700 -0.091 0.000 2.214 879 N HA 0.189 4.929 4.740 0.001 0.000 0.214 879 N C -0.892 174.581 175.510 -0.061 0.000 1.132 879 N CA -0.362 52.645 53.050 -0.071 0.000 0.856 879 N CB 0.624 39.075 38.487 -0.060 0.000 1.020 879 N HN 0.051 nan 8.380 nan 0.000 0.509 880 I N 1.591 122.126 120.570 -0.058 0.000 2.441 880 I HA 0.369 4.540 4.170 0.001 0.000 0.295 880 I C -0.112 175.965 176.117 -0.066 0.000 0.994 880 I CA -0.712 60.553 61.300 -0.059 0.000 1.144 880 I CB 1.520 39.481 38.000 -0.065 0.000 1.314 880 I HN -0.068 nan 8.210 nan 0.000 0.445 881 L N 5.224 126.405 121.223 -0.069 0.000 2.334 881 L HA 0.641 4.982 4.340 0.001 0.000 0.272 881 L C -0.468 176.307 176.870 -0.158 0.000 1.020 881 L CA -1.058 53.725 54.840 -0.095 0.000 0.812 881 L CB 2.208 44.223 42.059 -0.073 0.000 1.264 881 L HN 0.178 nan 8.230 nan 0.000 0.439 882 V N 1.753 121.545 119.914 -0.204 0.000 2.350 882 V HA 0.599 4.720 4.120 0.001 0.000 0.285 882 V C 0.313 176.332 176.094 -0.124 0.000 1.014 882 V CA -0.446 61.665 62.300 -0.315 0.000 0.831 882 V CB 1.161 32.562 31.823 -0.703 0.000 1.000 882 V HN 0.885 nan 8.190 nan 0.000 0.433 883 A N 3.396 126.163 122.820 -0.088 0.000 2.247 883 A HA 0.621 4.942 4.320 0.001 0.000 0.313 883 A C 0.256 177.895 177.584 0.092 0.000 1.109 883 A CA -0.628 51.387 52.037 -0.037 0.000 0.890 883 A CB 0.387 19.361 19.000 -0.042 0.000 1.239 883 A HN 0.804 nan 8.150 nan 0.000 0.506 884 E N -0.656 119.583 120.200 0.066 0.000 2.708 884 E HA 0.225 4.576 4.350 0.001 0.000 0.260 884 E C 1.060 177.747 176.600 0.146 0.000 0.937 884 E CA 1.356 57.843 56.400 0.144 0.000 0.953 884 E CB -0.059 29.689 29.700 0.080 0.000 0.915 884 E HN 1.518 nan 8.360 nan 0.000 0.487 885 G N 4.402 113.318 108.800 0.193 0.000 2.137 885 G HA2 -0.368 3.593 3.960 0.001 0.000 0.237 885 G HA3 -0.368 3.593 3.960 0.001 0.000 0.237 885 G C 0.176 175.136 174.900 0.100 0.000 1.002 885 G CA 0.201 45.381 45.100 0.133 0.000 0.702 885 G HN 0.818 nan 8.290 nan 0.000 0.515 886 R N -1.575 118.944 120.500 0.033 0.000 3.405 886 R HA -0.180 4.161 4.340 0.001 0.000 0.258 886 R C 0.186 176.428 176.300 -0.097 0.000 1.030 886 R CA 1.334 57.336 56.100 -0.163 0.000 0.691 886 R CB -0.982 29.276 30.300 -0.070 0.000 1.093 886 R HN 0.398 nan 8.270 nan 0.000 0.448 887 K N 1.183 121.574 120.400 -0.015 0.000 2.258 887 K HA 0.228 4.549 4.320 0.001 0.000 0.284 887 K C 0.884 177.489 176.600 0.007 0.000 1.051 887 K CA -0.268 56.067 56.287 0.080 0.000 0.923 887 K CB 0.614 33.184 32.500 0.118 0.000 1.046 887 K HN 0.051 nan 8.250 nan 0.000 0.474 888 M N 2.590 122.226 119.600 0.059 0.000 2.228 888 M HA 0.142 4.622 4.480 0.001 0.000 0.351 888 M C 0.200 176.578 176.300 0.131 0.000 1.233 888 M CA 0.224 55.517 55.300 -0.011 0.000 1.129 888 M CB -0.019 32.544 32.600 -0.062 0.000 1.604 888 M HN 0.116 nan 8.290 nan 0.000 0.457 889 K N 4.232 124.652 120.400 0.034 0.000 2.545 889 K HA 0.525 4.846 4.320 0.001 0.000 0.252 889 K C -0.701 175.935 176.600 0.060 0.000 0.948 889 K CA -0.462 55.863 56.287 0.064 0.000 0.827 889 K CB 1.724 34.236 32.500 0.020 0.000 1.128 889 K HN 0.660 nan 8.250 nan 0.000 0.429 890 I N 1.489 122.120 120.570 0.102 0.000 2.618 890 I HA 0.004 4.175 4.170 0.001 0.000 0.284 890 I C 0.942 177.216 176.117 0.262 0.000 1.146 890 I CA 0.575 61.928 61.300 0.088 0.000 1.425 890 I CB 0.763 38.798 38.000 0.058 0.000 1.383 890 I HN 0.471 nan 8.210 nan 0.000 0.562 891 S N 3.034 118.834 115.700 0.166 0.000 2.811 891 S HA 0.433 4.904 4.470 0.001 0.000 0.311 891 S C -1.254 173.446 174.600 0.167 0.000 1.152 891 S CA -0.508 57.845 58.200 0.255 0.000 0.864 891 S CB 1.032 64.295 63.200 0.105 0.000 1.226 891 S HN 0.750 nan 8.310 nan 0.000 0.541 892 D N 0.309 120.830 120.400 0.202 0.000 2.990 892 D HA -0.138 4.502 4.640 0.001 0.000 0.245 892 D C -0.489 175.764 176.300 -0.077 0.000 1.120 892 D CA 0.590 54.635 54.000 0.075 0.000 0.838 892 D CB -1.608 39.181 40.800 -0.018 0.000 1.000 892 D HN 0.390 nan 8.370 nan 0.000 0.420 893 F N -0.246 119.702 119.950 -0.003 0.000 2.692 893 F HA 0.270 4.798 4.527 0.001 0.000 0.303 893 F C 2.405 178.146 175.800 -0.098 0.000 1.114 893 F CA 0.190 58.114 58.000 -0.127 0.000 1.361 893 F CB 0.427 39.390 39.000 -0.062 0.000 1.063 893 F HN 0.377 nan 8.300 nan 0.000 0.550 894 G N 0.309 109.186 108.800 0.129 0.000 2.450 894 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 894 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 894 G C 1.469 176.347 174.900 -0.037 0.000 1.130 894 G CA 0.755 45.912 45.100 0.094 0.000 0.760 894 G HN 0.408 nan 8.290 nan 0.000 0.557 895 L N 1.364 122.517 121.223 -0.116 0.000 2.640 895 L HA 0.193 4.534 4.340 0.001 0.000 0.230 895 L C 1.276 178.023 176.870 -0.205 0.000 1.123 895 L CA -0.138 54.603 54.840 -0.165 0.000 0.900 895 L CB 0.101 42.052 42.059 -0.181 0.000 1.146 895 L HN 0.218 nan 8.230 nan 0.000 0.484 896 S N 0.764 116.342 115.700 -0.202 0.000 2.585 896 S HA 0.427 4.898 4.470 0.001 0.000 0.273 896 S C 0.080 174.638 174.600 -0.070 0.000 1.339 896 S CA -0.628 57.482 58.200 -0.150 0.000 1.028 896 S CB 1.295 64.460 63.200 -0.059 0.000 0.906 896 S HN 0.131 nan 8.310 nan 0.000 0.528 897 R N 0.343 120.819 120.500 -0.041 0.000 2.628 897 R HA 0.421 4.762 4.340 0.001 0.000 0.288 897 R C -0.685 175.619 176.300 0.007 0.000 0.980 897 R CA -0.110 55.976 56.100 -0.024 0.000 0.891 897 R CB 0.864 31.142 30.300 -0.037 0.000 1.188 897 R HN 0.909 nan 8.270 nan 0.000 0.450 898 D N 2.920 123.321 120.400 0.001 0.000 2.545 898 D HA 0.433 5.074 4.640 0.001 0.000 0.227 898 D C 1.014 177.320 176.300 0.010 0.000 1.150 898 D CA 0.176 54.178 54.000 0.003 0.000 1.046 898 D CB -0.147 40.647 40.800 -0.011 0.000 1.098 898 D HN 0.565 nan 8.370 nan 0.000 0.502 912 R N -0.074 120.410 120.500 -0.026 0.000 2.472 912 R HA 0.271 4.611 4.340 0.001 0.000 0.279 912 R C 0.316 176.600 176.300 -0.025 0.000 0.953 912 R CA -0.206 55.880 56.100 -0.023 0.000 1.088 912 R CB 0.446 30.728 30.300 -0.030 0.000 1.197 912 R HN 0.451 nan 8.270 nan 0.000 0.536 913 I N 2.434 122.996 120.570 -0.014 0.000 2.441 913 I HA 0.153 4.323 4.170 0.001 0.000 0.287 913 I C -2.023 174.121 176.117 0.045 0.000 1.049 913 I CA -2.189 59.117 61.300 0.010 0.000 1.381 913 I CB 0.740 38.777 38.000 0.061 0.000 1.409 913 I HN -0.282 nan 8.210 nan 0.000 0.523 914 P HA -0.047 nan 4.420 nan 0.000 0.262 914 P C 1.041 178.457 177.300 0.193 0.000 1.182 914 P CA 0.056 63.241 63.100 0.141 0.000 0.761 914 P CB 0.523 32.332 31.700 0.180 0.000 0.795 915 V N 4.298 124.259 119.914 0.078 0.000 2.370 915 V HA -0.291 3.830 4.120 0.001 0.000 0.252 915 V C 1.937 177.983 176.094 -0.081 0.000 1.068 915 V CA 1.906 64.156 62.300 -0.083 0.000 1.061 915 V CB -0.776 30.954 31.823 -0.155 0.000 0.656 915 V HN 0.641 nan 8.190 nan 0.000 0.455 916 K N -1.669 118.768 120.400 0.062 0.000 2.439 916 K HA -0.104 4.217 4.320 0.001 0.000 0.197 916 K C 1.590 178.141 176.600 -0.082 0.000 1.041 916 K CA 0.845 57.065 56.287 -0.112 0.000 0.970 916 K CB -0.050 32.344 32.500 -0.176 0.000 0.773 916 K HN 0.585 nan 8.250 nan 0.000 0.479 917 W N 0.340 121.695 121.300 0.092 0.000 3.127 917 W HA 0.251 4.911 4.660 -0.000 0.000 0.344 917 W C 0.141 176.762 176.519 0.170 0.000 1.151 917 W CA -0.404 57.057 57.345 0.193 0.000 1.765 917 W CB 0.301 29.860 29.460 0.165 0.000 1.085 917 W HN -0.024 nan 8.180 nan 0.000 0.596 918 M N 0.652 120.329 119.600 0.128 0.000 2.216 918 M HA 0.373 4.854 4.480 0.001 0.000 0.356 918 M C 0.641 176.522 176.300 -0.698 0.000 1.205 918 M CA -0.253 54.965 55.300 -0.137 0.000 1.122 918 M CB 1.281 33.762 32.600 -0.198 0.000 1.571 918 M HN -0.260 nan 8.290 nan 0.000 0.464 919 A N 2.972 125.288 122.820 -0.840 0.000 2.483 919 A HA 0.109 4.430 4.320 0.001 0.000 0.238 919 A C 1.121 178.071 177.584 -1.056 0.000 1.070 919 A CA -0.236 50.965 52.037 -1.392 0.000 0.770 919 A CB 0.014 18.715 19.000 -0.499 0.000 1.008 919 A HN 1.100 nan 8.150 nan 0.000 0.497 920 I N 0.609 120.449 120.570 -1.216 0.000 2.248 920 I HA -0.218 3.952 4.170 0.001 0.000 0.248 920 I C 2.490 178.504 176.117 -0.172 0.000 1.107 920 I CA 2.207 63.204 61.300 -0.504 0.000 1.373 920 I CB -0.084 37.740 38.000 -0.294 0.000 1.055 920 I HN 0.958 nan 8.210 nan 0.000 0.418 921 E N 0.126 120.198 120.200 -0.214 0.000 2.274 921 E HA -0.127 4.224 4.350 0.001 0.000 0.194 921 E C 1.852 178.341 176.600 -0.186 0.000 0.996 921 E CA 1.197 57.532 56.400 -0.109 0.000 0.840 921 E CB -0.278 29.368 29.700 -0.089 0.000 0.772 921 E HN 0.418 nan 8.360 nan 0.000 0.491 922 S N 1.282 116.758 115.700 -0.372 0.000 2.377 922 S HA 0.041 4.512 4.470 0.001 0.000 0.223 922 S C 2.154 176.491 174.600 -0.439 0.000 1.030 922 S CA 0.702 58.551 58.200 -0.586 0.000 0.970 922 S CB -0.243 62.475 63.200 -0.804 0.000 0.830 922 S HN 0.174 nan 8.310 nan 0.000 0.473 923 L N -0.175 120.809 121.223 -0.399 0.000 2.017 923 L HA -0.093 4.248 4.340 0.001 0.000 0.208 923 L C 2.120 178.837 176.870 -0.254 0.000 1.073 923 L CA 1.559 56.127 54.840 -0.452 0.000 0.745 923 L CB -0.502 41.115 42.059 -0.737 0.000 0.894 923 L HN 0.262 nan 8.230 nan 0.000 0.432 924 F N -0.753 119.167 119.950 -0.050 0.000 2.317 924 F HA -0.079 4.449 4.527 0.002 0.000 0.293 924 F C 2.010 177.895 175.800 0.141 0.000 1.085 924 F CA 0.829 58.877 58.000 0.080 0.000 1.390 924 F CB 0.021 39.040 39.000 0.033 0.000 1.077 924 F HN 0.045 nan 8.300 nan 0.000 0.517 925 D N -2.217 118.333 120.400 0.250 0.000 2.441 925 D HA 0.048 4.689 4.640 0.001 0.000 0.210 925 D C 0.072 176.517 176.300 0.243 0.000 1.102 925 D CA 0.335 54.450 54.000 0.190 0.000 0.840 925 D CB -0.131 40.719 40.800 0.083 0.000 0.990 925 D HN 0.376 nan 8.370 nan 0.000 0.505 926 H N -0.263 118.749 119.070 -0.096 0.000 2.936 926 H HA -0.148 4.408 4.556 0.001 0.000 0.276 926 H C -0.003 175.234 175.328 -0.151 0.000 1.216 926 H CA 0.114 56.102 56.048 -0.099 0.000 1.132 926 H CB -1.785 27.998 29.762 0.035 0.000 1.303 926 H HN 0.238 nan 8.280 nan 0.000 0.370 927 I N 1.028 121.484 120.570 -0.189 0.000 2.385 927 I HA 0.251 4.421 4.170 0.001 0.000 0.294 927 I C -0.058 175.792 176.117 -0.445 0.000 0.988 927 I CA -0.272 60.936 61.300 -0.154 0.000 1.265 927 I CB 0.796 38.755 38.000 -0.068 0.000 1.388 927 I HN 0.018 nan 8.210 nan 0.000 0.480 928 Y N 3.671 123.992 120.300 0.037 0.000 2.361 928 Y HA 0.529 5.079 4.550 0.001 0.000 0.337 928 Y C 0.335 176.266 175.900 0.052 0.000 0.965 928 Y CA -0.694 57.430 58.100 0.039 0.000 1.091 928 Y CB 2.140 40.621 38.460 0.035 0.000 1.182 928 Y HN 0.570 nan 8.280 nan 0.000 0.450 929 T N -2.891 111.774 114.554 0.186 0.000 2.778 929 T HA 0.252 4.603 4.350 0.001 0.000 0.293 929 T C 0.718 175.521 174.700 0.172 0.000 1.144 929 T CA -0.637 61.551 62.100 0.147 0.000 1.010 929 T CB 1.385 70.308 68.868 0.092 0.000 1.325 929 T HN 0.393 nan 8.240 nan 0.000 0.515 930 T N 1.102 115.750 114.554 0.156 0.000 2.778 930 T HA -0.124 4.227 4.350 0.001 0.000 0.269 930 T C 1.861 176.664 174.700 0.172 0.000 1.050 930 T CA 1.486 63.710 62.100 0.206 0.000 1.137 930 T CB -0.328 68.652 68.868 0.188 0.000 0.860 930 T HN 0.492 nan 8.240 nan 0.000 0.468 931 Q N 0.852 120.714 119.800 0.103 0.000 2.230 931 Q HA 0.004 4.345 4.340 0.001 0.000 0.202 931 Q C 2.680 178.767 176.000 0.144 0.000 0.963 931 Q CA 1.274 57.117 55.803 0.067 0.000 0.866 931 Q CB -0.496 28.271 28.738 0.048 0.000 0.931 931 Q HN 0.729 nan 8.270 nan 0.000 0.452 932 S N 0.004 115.803 115.700 0.166 0.000 2.436 932 S HA -0.067 4.403 4.470 0.001 0.000 0.228 932 S C 1.299 176.090 174.600 0.317 0.000 1.014 932 S CA 0.702 59.023 58.200 0.202 0.000 0.950 932 S CB 0.024 63.274 63.200 0.083 0.000 0.784 932 S HN 0.106 nan 8.310 nan 0.000 0.504 933 D N 1.863 122.462 120.400 0.331 0.000 2.144 933 D HA -0.021 4.620 4.640 0.001 0.000 0.199 933 D C 2.040 178.646 176.300 0.509 0.000 0.984 933 D CA 0.790 55.053 54.000 0.439 0.000 0.834 933 D CB -0.465 40.624 40.800 0.483 0.000 0.955 933 D HN 0.305 nan 8.370 nan 0.000 0.465 934 V N 0.802 120.860 119.914 0.241 0.000 2.343 934 V HA -0.206 3.915 4.120 0.001 0.000 0.247 934 V C 2.166 178.417 176.094 0.262 0.000 1.051 934 V CA 1.270 63.549 62.300 -0.035 0.000 1.036 934 V CB -0.439 31.173 31.823 -0.352 0.000 0.654 934 V HN 0.389 nan 8.190 nan 0.000 0.451 935 W N 1.291 122.695 121.300 0.174 0.000 2.333 935 W HA -0.231 4.430 4.660 0.001 0.000 0.316 935 W C 2.596 179.359 176.519 0.406 0.000 1.215 935 W CA 2.342 59.868 57.345 0.302 0.000 1.278 935 W CB -0.767 28.846 29.460 0.255 0.000 1.154 935 W HN 0.338 nan 8.180 nan 0.000 0.486 936 S N 0.686 116.847 115.700 0.768 0.000 2.370 936 S HA -0.260 4.210 4.470 0.001 0.000 0.226 936 S C 1.617 176.546 174.600 0.549 0.000 1.033 936 S CA 1.691 60.292 58.200 0.668 0.000 1.011 936 S CB -1.182 62.350 63.200 0.554 0.000 0.852 936 S HN 0.335 nan 8.310 nan 0.000 0.457 937 F N 2.550 122.727 119.950 0.379 0.000 2.126 937 F HA -0.107 4.421 4.527 0.002 0.000 0.299 937 F C 2.313 178.240 175.800 0.212 0.000 1.096 937 F CA 1.385 59.566 58.000 0.301 0.000 1.255 937 F CB -0.872 38.351 39.000 0.371 0.000 0.997 937 F HN 0.242 nan 8.300 nan 0.000 0.479 938 G N -0.286 108.664 108.800 0.249 0.000 2.422 938 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 938 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 938 G C 1.689 176.742 174.900 0.255 0.000 1.146 938 G CA 1.182 46.250 45.100 -0.054 0.000 0.769 938 G HN 0.349 nan 8.290 nan 0.000 0.547 939 V N 0.906 121.112 119.914 0.488 0.000 2.358 939 V HA -0.129 3.991 4.120 0.001 0.000 0.246 939 V C 2.655 178.929 176.094 0.299 0.000 1.047 939 V CA 1.557 64.051 62.300 0.323 0.000 1.035 939 V CB -0.554 31.274 31.823 0.009 0.000 0.658 939 V HN 0.371 nan 8.190 nan 0.000 0.452 940 L N -0.185 121.194 121.223 0.259 0.000 2.042 940 L HA -0.168 4.172 4.340 0.001 0.000 0.210 940 L C 2.196 179.062 176.870 -0.006 0.000 1.076 940 L CA 1.838 56.765 54.840 0.145 0.000 0.749 940 L CB -0.712 41.338 42.059 -0.016 0.000 0.893 940 L HN 0.198 nan 8.230 nan 0.000 0.432 941 L N -1.866 119.252 121.223 -0.176 0.000 2.042 941 L HA -0.268 4.072 4.340 0.001 0.000 0.210 941 L C 2.437 179.343 176.870 0.061 0.000 1.076 941 L CA 1.936 56.696 54.840 -0.134 0.000 0.749 941 L CB -0.563 41.405 42.059 -0.151 0.000 0.893 941 L HN 0.575 nan 8.230 nan 0.000 0.432 942 W N 1.177 122.479 121.300 0.004 0.000 2.358 942 W HA -0.223 4.438 4.660 0.001 0.000 0.303 942 W C 2.399 178.940 176.519 0.037 0.000 1.208 942 W CA 1.713 59.093 57.345 0.059 0.000 1.274 942 W CB 0.002 29.543 29.460 0.136 0.000 1.138 942 W HN 0.104 nan 8.180 nan 0.000 0.515 943 E N 0.080 120.486 120.200 0.343 0.000 2.085 943 E HA -0.261 4.090 4.350 0.001 0.000 0.194 943 E C 2.109 178.718 176.600 0.015 0.000 0.994 943 E CA 1.814 58.333 56.400 0.199 0.000 0.801 943 E CB -0.465 29.437 29.700 0.338 0.000 0.743 943 E HN 0.400 nan 8.360 nan 0.000 0.453 944 I N 0.509 121.096 120.570 0.029 0.000 2.202 944 I HA -0.236 3.934 4.170 0.001 0.000 0.242 944 I C 2.385 178.478 176.117 -0.040 0.000 1.091 944 I CA 0.803 62.125 61.300 0.037 0.000 1.368 944 I CB -0.189 37.849 38.000 0.063 0.000 1.058 944 I HN -0.011 nan 8.210 nan 0.000 0.410 945 V N 0.904 120.749 119.914 -0.115 0.000 2.407 945 V HA -0.233 3.888 4.120 0.001 0.000 0.248 945 V C 2.430 178.372 176.094 -0.253 0.000 1.055 945 V CA 2.368 64.570 62.300 -0.163 0.000 1.049 945 V CB -0.951 30.775 31.823 -0.162 0.000 0.662 945 V HN 0.638 nan 8.190 nan 0.000 0.455 946 T N -2.563 111.740 114.554 -0.419 0.000 3.148 946 T HA 0.141 4.491 4.350 0.001 0.000 0.253 946 T C 0.817 175.375 174.700 -0.237 0.000 1.134 946 T CA -0.204 61.627 62.100 -0.448 0.000 1.051 946 T CB -0.500 67.846 68.868 -0.871 0.000 0.959 946 T HN 0.282 nan 8.240 nan 0.000 0.525 947 L N 0.796 121.936 121.223 -0.138 0.000 3.795 947 L HA -0.213 4.128 4.340 0.001 0.000 0.489 947 L C 1.129 177.985 176.870 -0.023 0.000 1.259 947 L CA 0.604 55.417 54.840 -0.045 0.000 0.765 947 L CB -2.184 39.848 42.059 -0.044 0.000 1.519 947 L HN 0.779 nan 8.230 nan 0.000 0.842 948 G N -0.839 107.960 108.800 -0.001 0.000 2.140 948 G HA2 -0.097 3.864 3.960 0.001 0.000 0.211 948 G HA3 -0.097 3.864 3.960 0.001 0.000 0.211 948 G C 0.557 175.510 174.900 0.087 0.000 1.013 948 G CA 0.041 45.183 45.100 0.069 0.000 0.705 948 G HN 1.057 nan 8.290 nan 0.000 0.508 949 G N -0.428 108.382 108.800 0.016 0.000 2.636 949 G HA2 0.430 4.390 3.960 0.001 0.000 0.246 949 G HA3 0.430 4.390 3.960 0.001 0.000 0.246 949 G C -0.007 175.141 174.900 0.412 0.000 1.216 949 G CA -0.381 44.782 45.100 0.105 0.000 0.854 949 G HN 0.302 nan 8.290 nan 0.000 0.572 950 N N 1.354 120.297 118.700 0.404 0.000 2.426 950 N HA 0.318 5.058 4.740 0.001 0.000 0.257 950 N C -2.523 173.105 175.510 0.196 0.000 1.002 950 N CA -1.141 52.103 53.050 0.324 0.000 0.942 950 N CB 1.552 40.166 38.487 0.211 0.000 1.112 950 N HN 0.161 nan 8.380 nan 0.000 0.499 951 P HA -0.006 nan 4.420 nan 0.000 0.267 951 P C -0.507 176.496 177.300 -0.495 0.000 1.200 951 P CA 0.196 62.776 63.100 -0.867 0.000 0.772 951 P CB 0.053 31.177 31.700 -0.959 0.000 0.855 952 Y N -0.411 119.511 120.300 -0.629 0.000 3.001 952 Y HA -0.180 4.370 4.550 0.001 0.000 0.199 952 Y C -1.597 174.193 175.900 -0.183 0.000 1.320 952 Y CA -0.421 57.462 58.100 -0.362 0.000 0.974 952 Y CB -2.349 35.908 38.460 -0.338 0.000 1.291 952 Y HN 0.373 nan 8.280 nan 0.000 0.465 953 P HA 0.264 nan 4.420 nan 0.000 0.271 953 P C 1.174 178.497 177.300 0.038 0.000 1.220 953 P CA 1.361 64.484 63.100 0.039 0.000 0.768 953 P CB 1.534 33.281 31.700 0.078 0.000 0.848 954 G N 2.814 111.636 108.800 0.038 0.000 2.179 954 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 954 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 954 G C 0.024 174.935 174.900 0.017 0.000 0.977 954 G CA -0.161 44.956 45.100 0.028 0.000 0.641 954 G HN 0.530 nan 8.290 nan 0.000 0.533 955 I N 1.991 122.572 120.570 0.018 0.000 2.321 955 I HA 0.337 4.508 4.170 0.001 0.000 0.291 955 I C -2.147 173.961 176.117 -0.016 0.000 0.998 955 I CA -2.422 58.874 61.300 -0.006 0.000 1.227 955 I CB 1.687 39.677 38.000 -0.016 0.000 1.368 955 I HN -0.163 nan 8.210 nan 0.000 0.466 956 P HA 0.119 nan 4.420 nan 0.000 0.271 956 P C -1.934 175.354 177.300 -0.020 0.000 1.216 956 P CA -1.289 61.806 63.100 -0.007 0.000 0.771 956 P CB 0.135 31.833 31.700 -0.004 0.000 0.864 957 P HA -0.225 nan 4.420 nan 0.000 0.217 957 P C 1.193 178.536 177.300 0.072 0.000 1.148 957 P CA 1.561 64.650 63.100 -0.019 0.000 0.828 957 P CB -0.090 31.622 31.700 0.020 0.000 0.783 958 E N 0.225 120.473 120.200 0.080 0.000 2.265 958 E HA -0.185 4.165 4.350 0.001 0.000 0.196 958 E C 1.863 178.507 176.600 0.075 0.000 0.996 958 E CA 1.454 57.904 56.400 0.084 0.000 0.832 958 E CB -1.186 28.506 29.700 -0.013 0.000 0.756 958 E HN 0.217 nan 8.360 nan 0.000 0.491 959 R N 0.893 121.419 120.500 0.043 0.000 2.334 959 R HA 0.248 4.589 4.340 0.001 0.000 0.216 959 R C 2.033 178.343 176.300 0.017 0.000 0.905 959 R CA 0.609 56.720 56.100 0.017 0.000 1.064 959 R CB -0.930 29.356 30.300 -0.023 0.000 1.046 959 R HN 0.176 nan 8.270 nan 0.000 0.508 960 L N -0.391 120.835 121.223 0.005 0.000 2.109 960 L HA 0.219 4.560 4.340 0.001 0.000 0.207 960 L C 1.973 178.820 176.870 -0.038 0.000 1.086 960 L CA 1.487 56.234 54.840 -0.154 0.000 0.760 960 L CB -0.651 41.163 42.059 -0.410 0.000 0.910 960 L HN 0.405 nan 8.230 nan 0.000 0.437 961 F N 0.477 120.349 119.950 -0.129 0.000 2.045 961 F HA -0.360 4.168 4.527 0.001 0.000 0.297 961 F C 2.721 178.642 175.800 0.202 0.000 1.114 961 F CA 2.205 60.190 58.000 -0.027 0.000 1.207 961 F CB -1.579 37.272 39.000 -0.248 0.000 0.964 961 F HN 0.349 nan 8.300 nan 0.000 0.486 962 N N 0.802 119.695 118.700 0.322 0.000 2.188 962 N HA -0.070 4.670 4.740 0.001 0.000 0.184 962 N C 1.768 177.350 175.510 0.122 0.000 1.018 962 N CA 1.440 54.619 53.050 0.214 0.000 0.858 962 N CB -0.922 37.632 38.487 0.112 0.000 0.989 962 N HN 0.279 nan 8.380 nan 0.000 0.426 963 L N -0.145 121.104 121.223 0.044 0.000 2.056 963 L HA -0.038 4.303 4.340 0.001 0.000 0.207 963 L C 2.559 179.512 176.870 0.138 0.000 1.078 963 L CA 0.863 55.688 54.840 -0.026 0.000 0.749 963 L CB -0.426 41.547 42.059 -0.143 0.000 0.901 963 L HN 0.361 nan 8.230 nan 0.000 0.433 964 L N 0.364 121.654 121.223 0.112 0.000 2.017 964 L HA -0.218 4.122 4.340 0.001 0.000 0.208 964 L C 3.249 180.209 176.870 0.150 0.000 1.073 964 L CA 1.746 56.682 54.840 0.160 0.000 0.745 964 L CB -0.984 41.156 42.059 0.135 0.000 0.894 964 L HN 0.240 nan 8.230 nan 0.000 0.432 965 K N 0.253 120.717 120.400 0.107 0.000 2.147 965 K HA -0.164 4.156 4.320 0.001 0.000 0.205 965 K C 1.915 178.531 176.600 0.026 0.000 1.049 965 K CA 1.899 58.167 56.287 -0.031 0.000 0.936 965 K CB -1.691 30.702 32.500 -0.178 0.000 0.722 965 K HN 0.614 nan 8.250 nan 0.000 0.446 966 T N -4.093 110.533 114.554 0.120 0.000 3.129 966 T HA 0.389 4.740 4.350 0.001 0.000 0.251 966 T C 1.538 176.294 174.700 0.095 0.000 1.117 966 T CA 0.808 62.990 62.100 0.137 0.000 1.034 966 T CB 0.013 69.021 68.868 0.233 0.000 0.968 966 T HN 1.379 nan 8.240 nan 0.000 0.526 967 G N 1.069 109.933 108.800 0.107 0.000 2.141 967 G HA2 -0.204 3.756 3.960 0.001 0.000 0.231 967 G HA3 -0.204 3.756 3.960 0.001 0.000 0.231 967 G C -0.250 174.649 174.900 -0.000 0.000 0.984 967 G CA -0.249 44.872 45.100 0.035 0.000 0.660 967 G HN 0.727 nan 8.290 nan 0.000 0.525 968 H N 0.589 119.694 119.070 0.059 0.000 2.652 968 H HA 0.767 5.324 4.556 0.002 0.000 0.349 968 H C 0.864 176.226 175.328 0.056 0.000 1.099 968 H CA 0.178 56.260 56.048 0.056 0.000 1.417 968 H CB 0.651 30.441 29.762 0.046 0.000 1.457 968 H HN 0.210 nan 8.280 nan 0.000 0.568 969 R N 1.584 122.173 120.500 0.148 0.000 2.836 969 R HA 0.316 4.657 4.340 0.001 0.000 0.269 969 R C -0.339 175.963 176.300 0.004 0.000 1.010 969 R CA -1.088 55.030 56.100 0.029 0.000 0.930 969 R CB 1.561 31.918 30.300 0.095 0.000 1.218 969 R HN 0.639 nan 8.270 nan 0.000 0.473 970 M N 2.256 121.698 119.600 -0.264 0.000 2.251 970 M HA -0.015 4.466 4.480 0.001 0.000 0.343 970 M C 1.078 177.482 176.300 0.173 0.000 1.245 970 M CA 0.768 55.927 55.300 -0.235 0.000 1.061 970 M CB 0.206 32.366 32.600 -0.734 0.000 1.723 970 M HN 0.425 nan 8.290 nan 0.000 0.449 971 E N 3.843 124.120 120.200 0.127 0.000 2.371 971 E HA 0.155 4.506 4.350 0.001 0.000 0.257 971 E C -0.302 176.253 176.600 -0.075 0.000 1.134 971 E CA -0.824 55.625 56.400 0.081 0.000 0.919 971 E CB 0.652 30.361 29.700 0.015 0.000 1.025 971 E HN 0.580 nan 8.360 nan 0.000 0.438 972 R N 2.117 122.208 120.500 -0.682 0.000 2.473 972 R HA 0.066 4.407 4.340 0.001 0.000 0.315 972 R C -1.827 174.312 176.300 -0.268 0.000 0.972 972 R CA -1.024 54.529 56.100 -0.912 0.000 1.047 972 R CB 0.148 29.817 30.300 -1.052 0.000 0.932 972 R HN 0.477 nan 8.270 nan 0.000 0.411 973 P HA 0.059 nan 4.420 nan 0.000 0.275 973 P C -0.329 176.900 177.300 -0.119 0.000 1.266 973 P CA -0.425 62.629 63.100 -0.077 0.000 0.793 973 P CB 0.696 32.270 31.700 -0.211 0.000 1.074 974 D N -0.307 120.027 120.400 -0.110 0.000 2.087 974 D HA -0.144 4.497 4.640 0.001 0.000 0.192 974 D C 1.245 177.492 176.300 -0.089 0.000 0.993 974 D CA 1.838 55.785 54.000 -0.088 0.000 0.828 974 D CB -0.979 39.777 40.800 -0.074 0.000 0.968 974 D HN 0.595 nan 8.370 nan 0.000 0.448 975 N N -0.205 118.434 118.700 -0.101 0.000 3.025 975 N HA 0.371 5.112 4.740 0.001 0.000 0.315 975 N C -0.717 174.743 175.510 -0.084 0.000 1.511 975 N CA -0.260 52.739 53.050 -0.085 0.000 1.097 975 N CB -0.273 38.166 38.487 -0.081 0.000 1.395 975 N HN 0.180 nan 8.380 nan 0.000 0.511 976 C N 1.529 120.783 119.300 -0.077 0.000 2.482 976 C HA 0.800 5.261 4.460 0.001 0.000 0.317 976 C C 0.815 175.789 174.990 -0.027 0.000 1.197 976 C CA -0.376 58.610 59.018 -0.053 0.000 1.432 976 C CB 0.323 28.031 27.740 -0.053 0.000 2.062 976 C HN 0.802 nan 8.230 nan 0.000 0.471 977 S N 3.645 119.342 115.700 -0.005 0.000 2.608 977 S HA 0.431 4.902 4.470 0.001 0.000 0.261 977 S C 1.069 175.697 174.600 0.047 0.000 1.314 977 S CA 0.827 59.032 58.200 0.007 0.000 0.992 977 S CB 1.059 64.260 63.200 0.002 0.000 0.935 977 S HN 1.177 nan 8.310 nan 0.000 0.564 978 E N 0.596 120.823 120.200 0.044 0.000 2.107 978 E HA 0.014 4.364 4.350 0.001 0.000 0.191 978 E C 2.293 178.940 176.600 0.078 0.000 0.982 978 E CA 1.772 58.219 56.400 0.079 0.000 0.809 978 E CB -1.934 27.795 29.700 0.048 0.000 0.756 978 E HN 1.004 nan 8.360 nan 0.000 0.459 979 E N -0.092 120.130 120.200 0.037 0.000 2.072 979 E HA -0.018 4.333 4.350 0.001 0.000 0.191 979 E C 2.055 178.659 176.600 0.006 0.000 0.985 979 E CA 1.802 58.209 56.400 0.012 0.000 0.801 979 E CB -0.599 29.103 29.700 0.003 0.000 0.750 979 E HN 0.517 nan 8.360 nan 0.000 0.452 980 M N -0.446 119.169 119.600 0.025 0.000 2.086 980 M HA -0.043 4.438 4.480 0.001 0.000 0.261 980 M C 2.197 178.512 176.300 0.025 0.000 1.067 980 M CA 1.925 57.238 55.300 0.023 0.000 1.116 980 M CB -0.653 31.965 32.600 0.029 0.000 1.348 980 M HN 0.468 nan 8.290 nan 0.000 0.407 981 Y N 0.716 120.983 120.300 -0.054 0.000 2.224 981 Y HA -0.164 4.387 4.550 0.001 0.000 0.289 981 Y C 2.460 178.300 175.900 -0.100 0.000 1.146 981 Y CA 3.017 61.082 58.100 -0.060 0.000 1.182 981 Y CB -0.834 37.618 38.460 -0.013 0.000 0.983 981 Y HN 0.321 nan 8.280 nan 0.000 0.524 982 R N 0.468 120.882 120.500 -0.142 0.000 2.105 982 R HA -0.146 4.195 4.340 0.001 0.000 0.239 982 R C 2.104 178.236 176.300 -0.280 0.000 1.135 982 R CA 1.675 57.642 56.100 -0.221 0.000 0.967 982 R CB -1.697 28.549 30.300 -0.091 0.000 0.861 982 R HN 0.522 nan 8.270 nan 0.000 0.442 983 L N 0.195 121.290 121.223 -0.213 0.000 1.994 983 L HA -0.045 4.296 4.340 0.001 0.000 0.208 983 L C 2.623 179.272 176.870 -0.367 0.000 1.071 983 L CA 2.304 57.019 54.840 -0.207 0.000 0.745 983 L CB -0.460 41.544 42.059 -0.093 0.000 0.892 983 L HN 0.502 nan 8.230 nan 0.000 0.431 984 M N -1.121 118.198 119.600 -0.469 0.000 2.110 984 M HA -0.327 4.154 4.480 0.001 0.000 0.257 984 M C 2.310 177.773 176.300 -1.395 0.000 1.071 984 M CA 2.176 56.932 55.300 -0.907 0.000 1.096 984 M CB -0.710 31.397 32.600 -0.820 0.000 1.300 984 M HN 0.316 nan 8.290 nan 0.000 0.411 985 L N -0.444 120.137 121.223 -1.071 0.000 2.081 985 L HA -0.279 4.061 4.340 0.001 0.000 0.212 985 L C 2.635 179.199 176.870 -0.511 0.000 1.080 985 L CA 1.509 55.910 54.840 -0.732 0.000 0.754 985 L CB -0.589 41.121 42.059 -0.582 0.000 0.893 985 L HN 0.503 nan 8.230 nan 0.000 0.433 986 Q N -1.009 118.515 119.800 -0.460 0.000 2.230 986 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 986 Q C 2.390 178.203 176.000 -0.312 0.000 0.963 986 Q CA 1.251 56.874 55.803 -0.299 0.000 0.866 986 Q CB 0.060 28.661 28.738 -0.228 0.000 0.931 986 Q HN 0.593 nan 8.270 nan 0.000 0.452 987 C N -0.195 118.810 119.300 -0.492 0.000 2.419 987 C HA -0.110 4.351 4.460 0.001 0.000 0.281 987 C C 1.224 175.985 174.990 -0.383 0.000 1.336 987 C CA 0.158 58.916 59.018 -0.434 0.000 1.770 987 C CB -0.893 26.521 27.740 -0.542 0.000 1.929 987 C HN 0.643 nan 8.230 nan 0.000 0.509 988 W N 1.049 122.034 121.300 -0.524 0.000 3.067 988 W HA 0.299 4.960 4.660 0.003 0.000 0.417 988 W C 0.446 176.730 176.519 -0.392 0.000 1.029 988 W CA -0.986 55.776 57.345 -0.973 0.000 1.992 988 W CB -0.836 27.917 29.460 -1.179 0.000 1.122 988 W HN 0.210 nan 8.180 nan 0.000 0.681 989 K N 1.465 121.874 120.400 0.016 0.000 2.489 989 K HA -0.097 4.223 4.320 0.001 0.000 0.278 989 K C 1.305 178.057 176.600 0.253 0.000 1.000 989 K CA 0.225 56.570 56.287 0.096 0.000 1.012 989 K CB 1.151 33.673 32.500 0.036 0.000 0.903 989 K HN 0.217 nan 8.250 nan 0.000 0.485 990 Q N 2.221 122.151 119.800 0.217 0.000 2.061 990 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 990 Q C 0.207 176.293 176.000 0.143 0.000 0.984 990 Q CA 1.921 57.851 55.803 0.212 0.000 0.846 990 Q CB 0.129 28.933 28.738 0.110 0.000 0.902 990 Q HN 0.680 nan 8.270 nan 0.000 0.421 991 E N 0.907 121.161 120.200 0.090 0.000 2.257 991 E HA 0.100 4.450 4.350 0.001 0.000 0.278 991 E C -2.298 174.346 176.600 0.073 0.000 1.049 991 E CA -1.509 54.926 56.400 0.059 0.000 0.876 991 E CB 0.333 30.051 29.700 0.031 0.000 1.035 991 E HN 0.305 nan 8.360 nan 0.000 0.419 992 P HA -0.132 nan 4.420 nan 0.000 0.218 992 P C 0.464 177.786 177.300 0.036 0.000 1.148 992 P CA 0.844 63.988 63.100 0.073 0.000 0.822 992 P CB 0.438 32.172 31.700 0.056 0.000 0.784 993 D N -0.506 119.907 120.400 0.022 0.000 2.264 993 D HA -0.103 4.538 4.640 0.001 0.000 0.208 993 D C 1.402 177.699 176.300 -0.004 0.000 0.966 993 D CA 0.987 54.991 54.000 0.005 0.000 0.864 993 D CB -0.325 40.478 40.800 0.005 0.000 0.933 993 D HN 0.283 nan 8.370 nan 0.000 0.499 994 K N 0.080 120.481 120.400 0.002 0.000 2.444 994 K HA 0.124 4.445 4.320 0.001 0.000 0.193 994 K C 0.603 177.185 176.600 -0.030 0.000 1.024 994 K CA -0.059 56.221 56.287 -0.012 0.000 1.077 994 K CB 0.651 33.149 32.500 -0.004 0.000 0.833 994 K HN 0.036 nan 8.250 nan 0.000 0.517 995 R N 1.871 122.354 120.500 -0.028 0.000 2.531 995 R HA 0.154 4.494 4.340 0.001 0.000 0.273 995 R C -2.343 173.894 176.300 -0.105 0.000 1.070 995 R CA -1.748 54.312 56.100 -0.066 0.000 1.112 995 R CB 0.062 30.340 30.300 -0.036 0.000 1.049 995 R HN -0.043 nan 8.270 nan 0.000 0.508 996 P HA 0.010 nan 4.420 nan 0.000 0.274 996 P C -0.309 176.852 177.300 -0.232 0.000 1.237 996 P CA -0.329 62.672 63.100 -0.166 0.000 0.793 996 P CB 0.619 32.212 31.700 -0.178 0.000 0.977 997 V N -1.468 118.329 119.914 -0.195 0.000 3.170 997 V HA 0.234 4.355 4.120 0.001 0.000 0.309 997 V C 1.302 177.219 176.094 -0.293 0.000 1.071 997 V CA -0.192 61.969 62.300 -0.231 0.000 1.063 997 V CB -0.407 31.363 31.823 -0.089 0.000 1.123 997 V HN 0.294 nan 8.190 nan 0.000 0.464 998 F N 1.555 121.425 119.950 -0.134 0.000 2.202 998 F HA -0.011 4.516 4.527 0.001 0.000 0.301 998 F C 2.638 178.343 175.800 -0.158 0.000 1.082 998 F CA 2.191 60.066 58.000 -0.209 0.000 1.313 998 F CB -1.008 37.859 39.000 -0.221 0.000 1.024 998 F HN 0.677 nan 8.300 nan 0.000 0.495 999 A N -0.003 122.849 122.820 0.053 0.000 1.933 999 A HA -0.187 4.134 4.320 0.001 0.000 0.218 999 A C 2.005 179.598 177.584 0.015 0.000 1.175 999 A CA 2.030 54.087 52.037 0.033 0.000 0.628 999 A CB -0.717 18.303 19.000 0.033 0.000 0.814 999 A HN 0.289 nan 8.150 nan 0.000 0.444 1000 D N 0.050 120.435 120.400 -0.025 0.000 2.117 1000 D HA -0.084 4.557 4.640 0.001 0.000 0.198 1000 D C 1.882 178.161 176.300 -0.035 0.000 0.982 1000 D CA 1.104 55.084 54.000 -0.033 0.000 0.828 1000 D CB -0.369 40.392 40.800 -0.065 0.000 0.967 1000 D HN 0.535 nan 8.370 nan 0.000 0.464 1001 I N 1.014 121.534 120.570 -0.082 0.000 2.179 1001 I HA -0.248 3.923 4.170 0.001 0.000 0.242 1001 I C 2.406 178.537 176.117 0.023 0.000 1.088 1001 I CA 0.863 62.115 61.300 -0.078 0.000 1.357 1001 I CB -0.186 37.664 38.000 -0.250 0.000 1.051 1001 I HN -0.117 nan 8.210 nan 0.000 0.409 1002 S N 0.506 116.228 115.700 0.037 0.000 2.359 1002 S HA -0.244 4.227 4.470 0.001 0.000 0.224 1002 S C 1.964 176.708 174.600 0.241 0.000 1.035 1002 S CA 1.540 59.834 58.200 0.157 0.000 1.018 1002 S CB -0.278 62.961 63.200 0.066 0.000 0.876 1002 S HN 0.243 nan 8.310 nan 0.000 0.448 1003 K N 1.670 122.153 120.400 0.137 0.000 2.044 1003 K HA -0.158 4.162 4.320 0.001 0.000 0.210 1003 K C 1.580 178.232 176.600 0.087 0.000 1.049 1003 K CA 1.848 58.200 56.287 0.107 0.000 0.927 1003 K CB -0.750 31.786 32.500 0.060 0.000 0.713 1003 K HN 0.133 nan 8.250 nan 0.000 0.443 1004 D N -0.407 120.034 120.400 0.068 0.000 2.149 1004 D HA -0.111 4.530 4.640 0.001 0.000 0.198 1004 D C 1.749 178.089 176.300 0.066 0.000 0.990 1004 D CA 1.129 55.158 54.000 0.047 0.000 0.839 1004 D CB 0.028 40.845 40.800 0.027 0.000 0.948 1004 D HN 0.218 nan 8.370 nan 0.000 0.460 1005 L N 0.078 121.376 121.223 0.125 0.000 2.131 1005 L HA -0.014 4.327 4.340 0.001 0.000 0.206 1005 L C 2.212 179.110 176.870 0.046 0.000 1.087 1005 L CA 0.741 55.660 54.840 0.132 0.000 0.767 1005 L CB -0.258 41.962 42.059 0.268 0.000 0.917 1005 L HN -0.036 nan 8.230 nan 0.000 0.441 1006 E N 0.142 120.374 120.200 0.053 0.000 2.077 1006 E HA -0.199 4.152 4.350 0.001 0.000 0.193 1006 E C 2.144 178.710 176.600 -0.056 0.000 0.989 1006 E CA 0.959 57.311 56.400 -0.080 0.000 0.800 1006 E CB 0.110 29.811 29.700 0.003 0.000 0.746 1006 E HN 0.275 nan 8.360 nan 0.000 0.452 1007 K N 0.319 120.714 120.400 -0.009 0.000 2.025 1007 K HA -0.072 4.248 4.320 0.001 0.000 0.207 1007 K C 2.159 178.745 176.600 -0.024 0.000 1.049 1007 K CA 1.157 57.435 56.287 -0.014 0.000 0.933 1007 K CB -0.313 32.187 32.500 0.000 0.000 0.714 1007 K HN 0.226 nan 8.250 nan 0.000 0.438 1008 M N 0.118 119.708 119.600 -0.016 0.000 2.108 1008 M HA -0.205 4.275 4.480 0.001 0.000 0.261 1008 M C 2.408 178.681 176.300 -0.045 0.000 1.066 1008 M CA 1.545 56.831 55.300 -0.022 0.000 1.107 1008 M CB -0.378 32.216 32.600 -0.009 0.000 1.356 1008 M HN 0.044 nan 8.290 nan 0.000 0.406 1009 M N 0.023 119.583 119.600 -0.068 0.000 2.080 1009 M HA -0.137 4.344 4.480 0.001 0.000 0.260 1009 M C 2.006 178.254 176.300 -0.087 0.000 1.068 1009 M CA 1.607 56.848 55.300 -0.098 0.000 1.109 1009 M CB -0.469 32.032 32.600 -0.166 0.000 1.342 1009 M HN 0.119 nan 8.290 nan 0.000 0.405 1010 V N 0.255 120.121 119.914 -0.081 0.000 2.548 1010 V HA -0.150 3.971 4.120 0.001 0.000 0.249 1010 V C 2.422 178.487 176.094 -0.048 0.000 1.055 1010 V CA 2.274 64.534 62.300 -0.067 0.000 1.065 1010 V CB -0.685 31.101 31.823 -0.063 0.000 0.681 1010 V HN 0.599 nan 8.190 nan 0.000 0.462 1011 K N 0.025 120.400 120.400 -0.041 0.000 2.217 1011 K HA 0.173 4.493 4.320 0.001 0.000 0.202 1011 K C 1.494 178.075 176.600 -0.032 0.000 1.051 1011 K CA 1.240 57.508 56.287 -0.032 0.000 0.952 1011 K CB -0.882 31.603 32.500 -0.025 0.000 0.736 1011 K HN 0.725 nan 8.250 nan 0.000 0.453 1012 R N 0.000 120.477 120.500 -0.039 0.000 2.786 1012 R HA 0.000 4.341 4.340 0.001 0.000 0.208 1012 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 1012 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 1012 R HN 0.000 nan 8.270 nan 0.000 0.535