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 3bbw_1_A DATA FIRST_RESID 683 DATA SEQUENCE AQLRILKETE LKRVKVLGSG AFGTVYKGIW VPEGETVKIP VAIKILNEXX DATA SEQUENCE GPKANVEFMD EALIMASMDH PHLVRLLGVC LSPTIQLVTQ LMPHGCLLEY DATA SEQUENCE VHEHKDNIGS QLLLNWCVQI AKGMMYLEER RLVHRDLAAR NVLVKSPNHV DATA SEQUENCE KITDFGLARL LXXXXXXXXX XXXXXPIKWM ALECIHYRKF THQSDVWSYG DATA SEQUENCE VTIWELMTFG GKPYDGIPTR EIPDLLEKGE RLPQPPICTI DVYMVMVKCW DATA SEQUENCE MIDADSRPKF KELAAEFSRM ARDPQRYLVI QGDD 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 683 A HA 0.000 nan 4.320 nan 0.000 0.244 683 A C 0.000 177.586 177.584 0.003 0.000 1.274 683 A CA 0.000 52.041 52.037 0.007 0.000 0.836 683 A CB 0.000 19.003 19.000 0.005 0.000 0.831 684 Q N 1.455 121.257 119.800 0.004 0.000 2.368 684 Q HA 0.479 4.819 4.340 -0.000 0.000 0.256 684 Q C -0.611 175.386 176.000 -0.005 0.000 0.980 684 Q CA -0.578 55.227 55.803 0.003 0.000 0.887 684 Q CB 2.249 30.993 28.738 0.010 0.000 1.221 684 Q HN 0.723 nan 8.270 nan 0.000 0.458 685 L N 2.769 123.985 121.223 -0.012 0.000 2.350 685 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 685 L C -0.546 176.311 176.870 -0.022 0.000 1.099 685 L CA -0.002 54.824 54.840 -0.024 0.000 0.808 685 L CB 0.771 42.812 42.059 -0.029 0.000 1.149 685 L HN 0.455 nan 8.230 nan 0.000 0.442 686 R N 5.281 125.753 120.500 -0.046 0.000 2.346 686 R HA 0.527 4.867 4.340 -0.000 0.000 0.311 686 R C -0.952 175.320 176.300 -0.047 0.000 0.983 686 R CA -0.761 55.312 56.100 -0.045 0.000 0.880 686 R CB 1.089 31.334 30.300 -0.092 0.000 1.100 686 R HN 0.496 nan 8.270 nan 0.000 0.453 687 I N 5.053 125.617 120.570 -0.010 0.000 2.342 687 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 687 I C -0.059 176.059 176.117 0.003 0.000 1.010 687 I CA -0.380 60.920 61.300 0.001 0.000 1.308 687 I CB 0.736 38.749 38.000 0.023 0.000 1.400 687 I HN 0.468 nan 8.210 nan 0.000 0.488 688 L N 5.456 126.669 121.223 -0.017 0.000 2.333 688 L HA 0.459 4.798 4.340 -0.000 0.000 0.280 688 L C 0.384 177.273 176.870 0.032 0.000 1.004 688 L CA -0.878 53.966 54.840 0.007 0.000 0.820 688 L CB 1.899 43.894 42.059 -0.107 0.000 1.247 688 L HN 0.560 nan 8.230 nan 0.000 0.416 689 K N 1.588 122.032 120.400 0.073 0.000 2.494 689 K HA -0.083 4.237 4.320 -0.000 0.000 0.273 689 K C 1.042 177.668 176.600 0.043 0.000 0.970 689 K CA 0.232 56.552 56.287 0.055 0.000 0.963 689 K CB 0.644 33.187 32.500 0.071 0.000 0.913 689 K HN 0.649 nan 8.250 nan 0.000 0.502 690 E N 0.546 120.758 120.200 0.020 0.000 2.338 690 E HA -0.117 4.232 4.350 -0.000 0.000 0.197 690 E C 0.449 177.056 176.600 0.012 0.000 1.007 690 E CA 1.453 57.855 56.400 0.004 0.000 0.849 690 E CB 0.256 29.949 29.700 -0.011 0.000 0.774 690 E HN 0.767 nan 8.360 nan 0.000 0.506 691 T N -3.808 110.764 114.554 0.029 0.000 3.043 691 T HA 0.208 4.558 4.350 -0.000 0.000 0.272 691 T C 1.092 175.825 174.700 0.055 0.000 0.990 691 T CA -0.444 61.675 62.100 0.030 0.000 0.897 691 T CB 0.273 69.151 68.868 0.016 0.000 1.111 691 T HN 0.011 nan 8.240 nan 0.000 0.529 692 E N 0.380 120.637 120.200 0.095 0.000 2.516 692 E HA 0.199 4.549 4.350 -0.000 0.000 0.199 692 E C -0.373 176.375 176.600 0.247 0.000 1.069 692 E CA 0.157 56.658 56.400 0.168 0.000 0.876 692 E CB 0.158 30.018 29.700 0.267 0.000 0.843 692 E HN 0.392 nan 8.360 nan 0.000 0.530 693 L N 1.019 122.331 121.223 0.148 0.000 2.381 693 L HA 0.295 4.635 4.340 -0.000 0.000 0.274 693 L C -1.043 175.861 176.870 0.056 0.000 0.988 693 L CA -0.369 54.545 54.840 0.123 0.000 0.824 693 L CB 1.461 43.558 42.059 0.062 0.000 1.263 693 L HN -0.296 nan 8.230 nan 0.000 0.410 694 K N 5.006 125.441 120.400 0.058 0.000 2.426 694 K HA 0.536 4.855 4.320 -0.000 0.000 0.254 694 K C -0.994 175.623 176.600 0.027 0.000 0.936 694 K CA -0.871 55.433 56.287 0.027 0.000 0.801 694 K CB 2.391 34.910 32.500 0.031 0.000 1.139 694 K HN 0.500 nan 8.250 nan 0.000 0.424 695 R N 1.302 121.801 120.500 -0.001 0.000 2.490 695 R HA 0.208 4.548 4.340 -0.000 0.000 0.278 695 R C 0.752 177.099 176.300 0.079 0.000 1.069 695 R CA -0.417 55.701 56.100 0.030 0.000 1.080 695 R CB 0.800 31.069 30.300 -0.052 0.000 1.030 695 R HN 0.332 nan 8.270 nan 0.000 0.491 696 V N 1.487 121.472 119.914 0.118 0.000 2.785 696 V HA 0.126 4.246 4.120 -0.000 0.000 0.226 696 V C 0.645 176.813 176.094 0.123 0.000 1.127 696 V CA 0.916 63.274 62.300 0.097 0.000 1.193 696 V CB 0.013 31.879 31.823 0.071 0.000 0.926 696 V HN 0.607 nan 8.190 nan 0.000 0.507 697 K N -0.678 119.797 120.400 0.126 0.000 2.399 697 K HA 0.628 4.948 4.320 -0.000 0.000 0.260 697 K C -1.584 175.009 176.600 -0.011 0.000 1.049 697 K CA -0.695 55.637 56.287 0.075 0.000 0.890 697 K CB 2.657 35.170 32.500 0.022 0.000 1.430 697 K HN 0.006 nan 8.250 nan 0.000 0.459 698 V N 2.959 122.771 119.914 -0.171 0.000 2.383 698 V HA 0.163 4.283 4.120 -0.000 0.000 0.275 698 V C 0.951 176.928 176.094 -0.196 0.000 1.036 698 V CA -0.192 61.879 62.300 -0.383 0.000 0.889 698 V CB 0.994 32.575 31.823 -0.404 0.000 0.985 698 V HN 0.647 nan 8.190 nan 0.000 0.459 699 L N 3.739 124.859 121.223 -0.170 0.000 2.253 699 L HA 0.543 4.883 4.340 -0.000 0.000 0.205 699 L C 1.068 177.887 176.870 -0.085 0.000 1.078 699 L CA 0.979 55.765 54.840 -0.089 0.000 0.805 699 L CB 0.137 42.166 42.059 -0.051 0.000 0.963 699 L HN 0.822 nan 8.230 nan 0.000 0.459 700 G N -0.761 107.971 108.800 -0.113 0.000 2.498 700 G HA2 0.387 4.347 3.960 -0.000 0.000 0.301 700 G HA3 0.387 4.347 3.960 -0.000 0.000 0.301 700 G C -1.388 173.464 174.900 -0.081 0.000 1.577 700 G CA -0.294 44.757 45.100 -0.083 0.000 0.868 700 G HN -0.082 nan 8.290 nan 0.000 0.599 701 S N 0.659 116.322 115.700 -0.061 0.000 2.449 701 S HA 0.865 5.334 4.470 -0.000 0.000 0.310 701 S C 0.630 175.230 174.600 -0.001 0.000 1.096 701 S CA 0.050 58.232 58.200 -0.030 0.000 1.095 701 S CB 1.895 65.074 63.200 -0.035 0.000 1.007 701 S HN 1.487 nan 8.310 nan 0.000 0.474 702 G N 1.150 109.968 108.800 0.031 0.000 2.736 702 G HA2 0.622 4.582 3.960 -0.000 0.000 0.229 702 G HA3 0.622 4.582 3.960 -0.000 0.000 0.229 702 G C 0.953 175.884 174.900 0.052 0.000 1.380 702 G CA -0.460 44.673 45.100 0.055 0.000 1.040 702 G HN 1.022 nan 8.290 nan 0.000 0.568 703 A N -1.234 121.618 122.820 0.053 0.000 1.930 703 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 703 A C 2.025 179.510 177.584 -0.166 0.000 1.175 703 A CA 1.358 53.334 52.037 -0.101 0.000 0.627 703 A CB -0.448 18.411 19.000 -0.235 0.000 0.815 703 A HN 0.412 nan 8.150 nan 0.000 0.443 704 F N -0.662 119.276 119.950 -0.020 0.000 2.104 704 F HA 0.342 4.868 4.527 -0.000 0.000 0.288 704 F C 1.918 177.712 175.800 -0.009 0.000 1.107 704 F CA 1.137 59.126 58.000 -0.019 0.000 1.208 704 F CB -0.617 38.364 39.000 -0.030 0.000 1.033 704 F HN 0.359 nan 8.300 nan 0.000 0.478 705 G N -1.555 107.371 108.800 0.209 0.000 3.137 705 G HA2 0.525 4.485 3.960 -0.000 0.000 0.196 705 G HA3 0.525 4.485 3.960 -0.000 0.000 0.196 705 G C -1.381 173.575 174.900 0.094 0.000 1.135 705 G CA -0.390 44.785 45.100 0.125 0.000 0.803 705 G HN -0.071 nan 8.290 nan 0.000 0.619 706 T N 0.318 114.936 114.554 0.107 0.000 2.991 706 T HA 0.504 4.853 4.350 -0.000 0.000 0.303 706 T C -0.692 174.077 174.700 0.114 0.000 1.015 706 T CA -0.271 61.874 62.100 0.075 0.000 1.007 706 T CB 1.826 70.746 68.868 0.086 0.000 1.034 706 T HN 0.423 nan 8.240 nan 0.000 0.446 707 V N 3.764 123.680 119.914 0.003 0.000 2.583 707 V HA 0.412 4.531 4.120 -0.000 0.000 0.287 707 V C -0.919 175.151 176.094 -0.041 0.000 1.051 707 V CA -0.377 61.941 62.300 0.031 0.000 1.010 707 V CB 0.133 31.947 31.823 -0.014 0.000 0.988 707 V HN 0.774 nan 8.190 nan 0.000 0.478 708 Y N 2.620 122.917 120.300 -0.004 0.000 2.409 708 Y HA 0.428 4.978 4.550 -0.000 0.000 0.343 708 Y C 0.307 176.208 175.900 0.003 0.000 0.973 708 Y CA -1.001 57.100 58.100 0.002 0.000 1.064 708 Y CB 1.692 40.154 38.460 0.004 0.000 1.207 708 Y HN 0.529 nan 8.280 nan 0.000 0.452 709 K N 1.680 122.158 120.400 0.131 0.000 2.401 709 K HA 0.535 4.855 4.320 -0.000 0.000 0.278 709 K C 0.002 176.679 176.600 0.128 0.000 1.018 709 K CA 0.213 56.559 56.287 0.097 0.000 0.981 709 K CB 0.244 32.780 32.500 0.060 0.000 0.933 709 K HN 0.946 nan 8.250 nan 0.000 0.477 710 G N 2.902 111.762 108.800 0.099 0.000 2.682 710 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 710 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 710 G C -1.290 173.669 174.900 0.097 0.000 1.425 710 G CA -1.001 44.156 45.100 0.095 0.000 0.807 710 G HN 0.692 nan 8.290 nan 0.000 0.482 711 I N -3.350 117.284 120.570 0.107 0.000 2.730 711 I HA 0.821 4.990 4.170 -0.000 0.000 0.298 711 I C -1.694 174.549 176.117 0.209 0.000 1.089 711 I CA -1.208 60.171 61.300 0.131 0.000 1.041 711 I CB 2.796 40.843 38.000 0.078 0.000 1.235 711 I HN 0.562 nan 8.210 nan 0.000 0.423 712 W N 6.269 127.570 121.300 0.003 0.000 2.619 712 W HA 0.710 5.370 4.660 -0.000 0.000 0.327 712 W C -1.834 174.685 176.519 0.001 0.000 1.027 712 W CA -1.156 56.190 57.345 0.001 0.000 1.233 712 W CB 1.740 31.201 29.460 0.002 0.000 1.370 712 W HN 0.357 nan 8.180 nan 0.000 0.453 713 V N 7.085 126.792 119.914 -0.346 0.000 2.284 713 V HA 0.442 4.562 4.120 -0.000 0.000 0.274 713 V C -1.875 173.865 176.094 -0.590 0.000 1.023 713 V CA -2.059 59.953 62.300 -0.479 0.000 0.808 713 V CB 0.263 31.970 31.823 -0.193 0.000 1.035 713 V HN 0.462 nan 8.190 nan 0.000 0.445 714 P HA 0.159 nan 4.420 nan 0.000 0.272 714 P C 0.107 177.264 177.300 -0.237 0.000 1.230 714 P CA -0.222 62.576 63.100 -0.503 0.000 0.788 714 P CB 0.838 32.145 31.700 -0.654 0.000 0.949 715 E N 0.370 120.517 120.200 -0.087 0.000 2.653 715 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 715 E C 1.036 177.593 176.600 -0.071 0.000 0.949 715 E CA 1.415 57.784 56.400 -0.052 0.000 0.953 715 E CB -0.364 29.331 29.700 -0.009 0.000 0.925 715 E HN 0.794 nan 8.360 nan 0.000 0.475 716 G N 2.981 111.747 108.800 -0.058 0.000 2.451 716 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.208 716 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.208 716 G C -0.456 174.402 174.900 -0.070 0.000 1.248 716 G CA -0.047 45.018 45.100 -0.058 0.000 0.989 716 G HN 0.542 nan 8.290 nan 0.000 0.559 717 E N -0.292 119.867 120.200 -0.069 0.000 4.230 717 E HA 0.495 4.845 4.350 -0.000 0.000 0.218 717 E C 1.088 177.643 176.600 -0.074 0.000 1.140 717 E CA 1.012 57.369 56.400 -0.071 0.000 1.405 717 E CB 0.017 29.688 29.700 -0.049 0.000 1.193 717 E HN 0.824 nan 8.360 nan 0.000 0.423 718 T N -3.379 111.117 114.554 -0.096 0.000 3.026 718 T HA 0.310 4.660 4.350 -0.000 0.000 0.245 718 T C 0.615 175.254 174.700 -0.102 0.000 1.004 718 T CA 0.069 62.117 62.100 -0.087 0.000 1.069 718 T CB 0.415 69.235 68.868 -0.081 0.000 1.005 718 T HN -0.025 nan 8.240 nan 0.000 0.472 719 V N 1.277 121.098 119.914 -0.154 0.000 2.735 719 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 719 V C -1.043 174.930 176.094 -0.201 0.000 1.061 719 V CA -1.023 61.176 62.300 -0.168 0.000 0.913 719 V CB 2.129 33.829 31.823 -0.205 0.000 1.005 719 V HN 0.242 nan 8.190 nan 0.000 0.428 720 K N 4.620 124.944 120.400 -0.126 0.000 2.640 720 K HA 0.567 4.887 4.320 -0.000 0.000 0.245 720 K C -1.256 175.335 176.600 -0.015 0.000 0.962 720 K CA -0.383 55.851 56.287 -0.089 0.000 0.896 720 K CB 1.692 34.163 32.500 -0.049 0.000 1.147 720 K HN 0.541 nan 8.250 nan 0.000 0.445 721 I N 4.082 124.679 120.570 0.045 0.000 2.312 721 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 721 I C -2.122 174.085 176.117 0.150 0.000 1.031 721 I CA -2.433 58.951 61.300 0.140 0.000 1.293 721 I CB 0.696 38.870 38.000 0.289 0.000 1.403 721 I HN 0.282 nan 8.210 nan 0.000 0.484 722 P HA -0.197 nan 4.420 nan 0.000 0.210 722 P C -0.572 176.792 177.300 0.107 0.000 0.974 722 P CA 0.696 63.847 63.100 0.084 0.000 0.899 722 P CB 0.049 31.785 31.700 0.061 0.000 0.907 723 V N 2.612 122.587 119.914 0.102 0.000 3.114 723 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 723 V C -1.091 175.032 176.094 0.049 0.000 1.168 723 V CA -0.765 61.580 62.300 0.074 0.000 1.015 723 V CB 2.673 34.547 31.823 0.084 0.000 1.050 723 V HN 0.420 nan 8.190 nan 0.000 0.433 724 A N 5.114 127.945 122.820 0.020 0.000 2.303 724 A HA 0.874 5.194 4.320 -0.000 0.000 0.320 724 A C -0.981 176.611 177.584 0.013 0.000 1.192 724 A CA -0.439 51.612 52.037 0.023 0.000 0.821 724 A CB 0.664 19.667 19.000 0.005 0.000 1.188 724 A HN 0.692 nan 8.150 nan 0.000 0.492 725 I N 1.650 122.253 120.570 0.054 0.000 2.404 725 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 725 I C 0.147 176.315 176.117 0.085 0.000 0.992 725 I CA -0.285 61.043 61.300 0.047 0.000 1.149 725 I CB 2.056 40.082 38.000 0.044 0.000 1.315 725 I HN 0.628 nan 8.210 nan 0.000 0.446 726 K N 7.069 127.492 120.400 0.039 0.000 2.592 726 K HA 0.531 4.851 4.320 -0.000 0.000 0.212 726 K C -1.064 175.564 176.600 0.047 0.000 1.013 726 K CA -0.314 56.002 56.287 0.048 0.000 1.034 726 K CB 0.632 33.128 32.500 -0.007 0.000 1.292 726 K HN 0.514 nan 8.250 nan 0.000 0.521 727 I N 5.108 125.725 120.570 0.078 0.000 2.352 727 I HA 0.164 4.333 4.170 -0.000 0.000 0.290 727 I C -0.212 175.945 176.117 0.068 0.000 1.036 727 I CA -0.506 60.823 61.300 0.048 0.000 1.336 727 I CB 0.671 38.688 38.000 0.028 0.000 1.407 727 I HN 0.306 nan 8.210 nan 0.000 0.497 728 L N 6.453 127.706 121.223 0.050 0.000 2.264 728 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 728 L C -0.093 176.803 176.870 0.044 0.000 1.044 728 L CA -0.403 54.479 54.840 0.069 0.000 0.807 728 L CB 0.784 42.895 42.059 0.087 0.000 1.192 728 L HN 0.550 nan 8.230 nan 0.000 0.425 729 N N 2.770 121.499 118.700 0.049 0.000 2.444 729 N HA 0.339 5.079 4.740 -0.000 0.000 0.262 729 N C -0.734 174.783 175.510 0.011 0.000 0.974 729 N CA -0.186 52.878 53.050 0.025 0.000 0.933 729 N CB 1.136 39.640 38.487 0.029 0.000 1.137 729 N HN 0.502 nan 8.380 nan 0.000 0.498 734 P HA 0.466 nan 4.420 nan 0.000 0.300 734 P C -0.728 176.475 177.300 -0.162 0.000 1.326 734 P CA -0.406 62.698 63.100 0.007 0.000 0.844 734 P CB 1.980 33.777 31.700 0.161 0.000 0.992 735 K N 1.308 121.617 120.400 -0.152 0.000 2.106 735 K HA 0.618 4.938 4.320 -0.000 0.000 0.246 735 K C 0.392 176.793 176.600 -0.330 0.000 0.987 735 K CA -0.975 55.177 56.287 -0.225 0.000 0.904 735 K CB 0.886 33.319 32.500 -0.111 0.000 1.071 735 K HN 0.367 nan 8.250 nan 0.000 0.453 736 A N 2.606 125.238 122.820 -0.313 0.000 3.092 736 A HA 0.007 4.326 4.320 -0.000 0.000 0.278 736 A C -0.667 176.887 177.584 -0.049 0.000 1.956 736 A CA -0.022 51.869 52.037 -0.244 0.000 1.501 736 A CB -1.283 17.619 19.000 -0.162 0.000 0.977 736 A HN 0.542 nan 8.150 nan 0.000 0.607 737 N N -0.130 118.599 118.700 0.048 0.000 2.477 737 N HA 0.423 5.163 4.740 -0.000 0.000 0.284 737 N C 1.337 176.937 175.510 0.150 0.000 1.182 737 N CA -0.836 52.273 53.050 0.097 0.000 0.949 737 N CB 1.158 39.707 38.487 0.103 0.000 1.204 737 N HN -0.005 nan 8.380 nan 0.000 0.526 738 V N 0.587 120.556 119.914 0.091 0.000 2.343 738 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 738 V C 1.937 178.079 176.094 0.079 0.000 1.051 738 V CA 1.601 63.946 62.300 0.076 0.000 1.036 738 V CB -0.519 31.331 31.823 0.044 0.000 0.654 738 V HN 0.659 nan 8.190 nan 0.000 0.451 739 E N -0.628 119.620 120.200 0.081 0.000 2.130 739 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 739 E C 2.006 178.657 176.600 0.086 0.000 0.998 739 E CA 1.799 58.240 56.400 0.068 0.000 0.806 739 E CB -0.196 29.544 29.700 0.067 0.000 0.738 739 E HN 0.652 nan 8.360 nan 0.000 0.459 740 F N 0.871 120.817 119.950 -0.007 0.000 2.084 740 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 740 F C 2.266 178.059 175.800 -0.011 0.000 1.111 740 F CA 1.272 59.266 58.000 -0.010 0.000 1.224 740 F CB -0.151 38.842 39.000 -0.011 0.000 0.991 740 F HN -0.055 nan 8.300 nan 0.000 0.471 741 M N 0.386 120.039 119.600 0.088 0.000 2.144 741 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 741 M C 1.730 177.962 176.300 -0.114 0.000 1.067 741 M CA 1.743 57.027 55.300 -0.026 0.000 1.095 741 M CB -1.362 31.288 32.600 0.084 0.000 1.365 741 M HN 0.198 nan 8.290 nan 0.000 0.406 742 D N 0.206 120.560 120.400 -0.076 0.000 2.092 742 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 742 D C 2.040 178.269 176.300 -0.118 0.000 0.994 742 D CA 1.155 55.112 54.000 -0.072 0.000 0.828 742 D CB 0.013 40.791 40.800 -0.036 0.000 0.963 742 D HN 0.334 nan 8.370 nan 0.000 0.450 743 E N 0.029 120.125 120.200 -0.174 0.000 2.152 743 E HA -0.060 4.289 4.350 -0.000 0.000 0.192 743 E C 2.042 178.496 176.600 -0.243 0.000 0.983 743 E CA 0.660 56.949 56.400 -0.185 0.000 0.818 743 E CB -0.115 29.475 29.700 -0.183 0.000 0.758 743 E HN 0.241 nan 8.360 nan 0.000 0.467 744 A N 1.578 124.161 122.820 -0.395 0.000 1.858 744 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 744 A C 2.360 179.841 177.584 -0.173 0.000 1.190 744 A CA 1.019 52.843 52.037 -0.355 0.000 0.617 744 A CB -0.824 17.884 19.000 -0.487 0.000 0.827 744 A HN 0.151 nan 8.150 nan 0.000 0.443 745 L N -0.460 120.679 121.223 -0.139 0.000 2.013 745 L HA -0.253 4.086 4.340 -0.000 0.000 0.212 745 L C 2.539 179.380 176.870 -0.047 0.000 1.073 745 L CA 1.682 56.478 54.840 -0.073 0.000 0.753 745 L CB -0.515 41.510 42.059 -0.056 0.000 0.890 745 L HN 0.423 nan 8.230 nan 0.000 0.432 746 I N -0.982 119.556 120.570 -0.053 0.000 2.151 746 I HA -0.398 3.772 4.170 -0.000 0.000 0.243 746 I C 2.555 178.671 176.117 -0.001 0.000 1.080 746 I CA 1.755 63.038 61.300 -0.028 0.000 1.339 746 I CB -0.228 37.750 38.000 -0.036 0.000 1.039 746 I HN 0.290 nan 8.210 nan 0.000 0.409 747 M N -0.125 119.473 119.600 -0.004 0.000 2.229 747 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 747 M C 2.378 178.726 176.300 0.081 0.000 1.063 747 M CA 1.712 57.059 55.300 0.077 0.000 1.114 747 M CB -0.303 32.324 32.600 0.046 0.000 1.387 747 M HN 0.323 nan 8.290 nan 0.000 0.420 748 A N -0.171 122.658 122.820 0.014 0.000 1.969 748 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 748 A C 2.224 179.822 177.584 0.024 0.000 1.169 748 A CA 1.908 53.951 52.037 0.010 0.000 0.635 748 A CB -0.812 18.177 19.000 -0.019 0.000 0.810 748 A HN 0.576 nan 8.150 nan 0.000 0.445 749 S N -0.897 114.819 115.700 0.025 0.000 2.453 749 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 749 S C 0.856 175.499 174.600 0.072 0.000 1.005 749 S CA 0.209 58.432 58.200 0.039 0.000 0.949 749 S CB -0.488 62.728 63.200 0.027 0.000 0.774 749 S HN 0.288 nan 8.310 nan 0.000 0.510 750 M N 3.138 122.777 119.600 0.066 0.000 2.303 750 M HA 0.383 4.863 4.480 -0.000 0.000 0.350 750 M C -0.616 175.667 176.300 -0.028 0.000 1.518 750 M CA 0.076 55.405 55.300 0.047 0.000 1.070 750 M CB -0.565 31.965 32.600 -0.116 0.000 1.910 750 M HN 0.199 nan 8.290 nan 0.000 0.458 751 D N 2.829 123.139 120.400 -0.150 0.000 2.375 751 D HA 0.327 4.966 4.640 -0.000 0.000 0.241 751 D C -1.424 174.538 176.300 -0.564 0.000 1.361 751 D CA -0.075 53.784 54.000 -0.236 0.000 0.995 751 D CB 0.711 41.471 40.800 -0.066 0.000 1.312 751 D HN 0.589 nan 8.370 nan 0.000 0.576 752 H N 2.276 121.024 119.070 -0.537 0.000 2.768 752 H HA 0.391 4.947 4.556 -0.000 0.000 0.371 752 H C -2.155 173.030 175.328 -0.238 0.000 1.151 752 H CA -2.263 53.500 56.048 -0.475 0.000 1.165 752 H CB 2.501 31.990 29.762 -0.455 0.000 1.722 752 H HN 0.210 nan 8.280 nan 0.000 0.543 753 P HA -0.076 nan 4.420 nan 0.000 0.242 753 P C -0.665 176.450 177.300 -0.308 0.000 1.116 753 P CA 0.984 63.809 63.100 -0.458 0.000 0.954 753 P CB -0.074 31.233 31.700 -0.656 0.000 0.908 754 H N -0.351 118.815 119.070 0.160 0.000 3.184 754 H HA -0.043 4.513 4.556 -0.000 0.000 0.202 754 H C -0.307 175.101 175.328 0.134 0.000 1.101 754 H CA -0.066 56.096 56.048 0.191 0.000 1.124 754 H CB -1.861 28.074 29.762 0.289 0.000 1.145 754 H HN 0.393 nan 8.280 nan 0.000 0.309 755 L N 0.433 121.763 121.223 0.178 0.000 2.422 755 L HA 0.502 4.842 4.340 -0.000 0.000 0.264 755 L C 0.159 177.133 176.870 0.173 0.000 0.984 755 L CA -1.075 53.841 54.840 0.127 0.000 0.819 755 L CB 3.016 44.995 42.059 -0.133 0.000 1.330 755 L HN -0.161 nan 8.230 nan 0.000 0.410 756 V N 3.470 123.590 119.914 0.342 0.000 2.405 756 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 756 V C 0.553 176.808 176.094 0.268 0.000 1.048 756 V CA -0.219 62.209 62.300 0.212 0.000 0.966 756 V CB 0.906 32.787 31.823 0.096 0.000 1.015 756 V HN 0.616 nan 8.190 nan 0.000 0.477 757 R N 3.812 124.394 120.500 0.136 0.000 2.442 757 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 757 R C -0.339 175.993 176.300 0.053 0.000 1.069 757 R CA -0.746 55.419 56.100 0.109 0.000 1.022 757 R CB 0.623 30.948 30.300 0.042 0.000 0.976 757 R HN 0.583 nan 8.270 nan 0.000 0.443 758 L N 5.658 126.910 121.223 0.049 0.000 2.477 758 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 758 L C 0.573 177.413 176.870 -0.050 0.000 1.157 758 L CA 0.647 55.472 54.840 -0.025 0.000 0.889 758 L CB 0.670 42.710 42.059 -0.031 0.000 1.158 758 L HN 0.788 nan 8.230 nan 0.000 0.473 759 L N 4.375 125.542 121.223 -0.094 0.000 2.145 759 L HA 0.356 4.696 4.340 -0.000 0.000 0.201 759 L C 1.091 177.849 176.870 -0.187 0.000 1.075 759 L CA 0.682 55.438 54.840 -0.141 0.000 0.773 759 L CB -0.290 41.652 42.059 -0.195 0.000 0.936 759 L HN 0.819 nan 8.230 nan 0.000 0.451 760 G N -1.365 107.315 108.800 -0.200 0.000 2.649 760 G HA2 0.544 4.503 3.960 -0.000 0.000 0.290 760 G HA3 0.544 4.503 3.960 -0.000 0.000 0.290 760 G C -2.003 172.819 174.900 -0.131 0.000 1.426 760 G CA -0.319 44.660 45.100 -0.201 0.000 0.794 760 G HN -0.267 nan 8.290 nan 0.000 0.483 761 V N -0.543 119.320 119.914 -0.085 0.000 2.686 761 V HA 0.580 4.699 4.120 -0.000 0.000 0.306 761 V C -0.445 175.639 176.094 -0.016 0.000 1.065 761 V CA -0.837 61.455 62.300 -0.013 0.000 0.894 761 V CB 1.351 33.223 31.823 0.082 0.000 1.004 761 V HN 1.072 nan 8.190 nan 0.000 0.424 762 C N 4.972 124.262 119.300 -0.017 0.000 2.470 762 C HA 0.775 5.235 4.460 -0.000 0.000 0.341 762 C C 0.870 175.845 174.990 -0.024 0.000 1.190 762 C CA -0.304 58.702 59.018 -0.020 0.000 1.904 762 C CB 1.044 28.764 27.740 -0.033 0.000 2.354 762 C HN 0.937 nan 8.230 nan 0.000 0.509 763 L N 3.020 124.221 121.223 -0.038 0.000 3.039 763 L HA 0.206 4.546 4.340 -0.000 0.000 0.269 763 L C 2.172 178.998 176.870 -0.073 0.000 1.169 763 L CA 0.184 54.978 54.840 -0.077 0.000 0.986 763 L CB -0.154 41.859 42.059 -0.077 0.000 1.377 763 L HN 0.687 nan 8.230 nan 0.000 0.575 764 S N 1.274 116.944 115.700 -0.050 0.000 2.338 764 S HA -0.039 4.431 4.470 -0.000 0.000 0.218 764 S C -0.372 174.199 174.600 -0.047 0.000 1.032 764 S CA 1.748 59.923 58.200 -0.042 0.000 0.999 764 S CB -0.687 62.496 63.200 -0.028 0.000 0.905 764 S HN 0.335 nan 8.310 nan 0.000 0.439 765 P HA 0.171 nan 4.420 nan 0.000 0.216 765 P C 0.523 177.788 177.300 -0.058 0.000 1.154 765 P CA 1.031 64.101 63.100 -0.051 0.000 0.857 765 P CB 0.043 31.710 31.700 -0.055 0.000 0.787 766 T N -3.567 110.946 114.554 -0.067 0.000 2.630 766 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 766 T C -0.553 174.090 174.700 -0.095 0.000 1.261 766 T CA -0.716 61.333 62.100 -0.084 0.000 1.060 766 T CB 0.103 68.930 68.868 -0.068 0.000 1.670 766 T HN -0.266 nan 8.240 nan 0.000 0.473 767 I N 1.958 122.457 120.570 -0.119 0.000 2.533 767 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 767 I C 0.105 176.207 176.117 -0.024 0.000 1.109 767 I CA 0.625 61.857 61.300 -0.114 0.000 1.412 767 I CB 0.260 38.132 38.000 -0.213 0.000 1.396 767 I HN 0.462 nan 8.210 nan 0.000 0.543 768 Q N 6.936 126.738 119.800 0.003 0.000 2.269 768 Q HA 0.487 4.826 4.340 -0.000 0.000 0.263 768 Q C -1.449 174.554 176.000 0.004 0.000 0.983 768 Q CA -0.669 55.133 55.803 -0.003 0.000 0.777 768 Q CB 2.105 30.821 28.738 -0.036 0.000 1.273 768 Q HN 0.461 nan 8.270 nan 0.000 0.440 769 L N 2.442 123.664 121.223 -0.001 0.000 2.265 769 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 769 L C -0.405 176.428 176.870 -0.061 0.000 1.058 769 L CA -0.872 53.950 54.840 -0.031 0.000 0.809 769 L CB 0.955 42.985 42.059 -0.048 0.000 1.179 769 L HN 0.264 nan 8.230 nan 0.000 0.429 770 V N 2.420 122.278 119.914 -0.094 0.000 2.384 770 V HA 0.489 4.609 4.120 -0.000 0.000 0.287 770 V C 0.111 176.130 176.094 -0.124 0.000 1.020 770 V CA -0.297 61.929 62.300 -0.124 0.000 0.850 770 V CB 1.659 33.359 31.823 -0.204 0.000 0.987 770 V HN 0.761 nan 8.190 nan 0.000 0.436 771 T N 3.976 118.477 114.554 -0.089 0.000 2.861 771 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 771 T C -0.444 174.233 174.700 -0.039 0.000 1.003 771 T CA -0.348 61.713 62.100 -0.066 0.000 0.977 771 T CB 1.752 70.582 68.868 -0.064 0.000 0.996 771 T HN 0.758 nan 8.240 nan 0.000 0.448 772 Q N 3.096 122.882 119.800 -0.023 0.000 2.315 772 Q HA 0.147 4.487 4.340 -0.000 0.000 0.289 772 Q C -0.421 175.583 176.000 0.007 0.000 1.044 772 Q CA 0.049 55.856 55.803 0.007 0.000 0.920 772 Q CB 0.434 29.183 28.738 0.019 0.000 1.214 772 Q HN 0.613 nan 8.270 nan 0.000 0.392 773 L N 5.077 126.313 121.223 0.022 0.000 2.462 773 L HA 0.068 4.407 4.340 -0.000 0.000 0.272 773 L C -0.311 176.563 176.870 0.007 0.000 1.166 773 L CA -0.073 54.777 54.840 0.016 0.000 0.880 773 L CB 0.488 42.564 42.059 0.027 0.000 1.142 773 L HN 0.694 nan 8.230 nan 0.000 0.473 774 M N 7.782 127.382 119.600 0.000 0.000 2.069 774 M HA 0.247 4.727 4.480 -0.000 0.000 0.349 774 M C -1.439 174.860 176.300 -0.001 0.000 1.194 774 M CA -2.306 52.995 55.300 0.001 0.000 1.081 774 M CB 0.668 33.265 32.600 -0.005 0.000 1.500 774 M HN 0.341 nan 8.290 nan 0.000 0.438 775 P HA -0.120 nan 4.420 nan 0.000 0.217 775 P C 0.931 178.154 177.300 -0.128 0.000 1.151 775 P CA 1.510 64.540 63.100 -0.116 0.000 0.828 775 P CB 0.017 31.588 31.700 -0.215 0.000 0.788 776 H N -0.490 118.632 119.070 0.086 0.000 2.547 776 H HA 0.190 4.746 4.556 -0.000 0.000 0.266 776 H C 1.523 176.936 175.328 0.141 0.000 0.988 776 H CA 0.942 57.089 56.048 0.164 0.000 1.147 776 H CB -0.420 29.468 29.762 0.210 0.000 1.365 776 H HN 0.180 nan 8.280 nan 0.000 0.589 777 G N 0.756 109.641 108.800 0.142 0.000 2.641 777 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.254 777 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.254 777 G C 0.471 175.411 174.900 0.067 0.000 1.315 777 G CA -0.139 45.013 45.100 0.086 0.000 0.907 777 G HN 0.686 nan 8.290 nan 0.000 0.572 778 C N -0.472 118.851 119.300 0.038 0.000 2.644 778 C HA 0.612 5.072 4.460 -0.000 0.000 0.417 778 C C 2.171 177.162 174.990 0.001 0.000 1.304 778 C CA -0.044 58.971 59.018 -0.005 0.000 2.035 778 C CB 0.482 28.213 27.740 -0.016 0.000 2.673 778 C HN 1.323 nan 8.230 nan 0.000 0.602 779 L N 3.015 124.182 121.223 -0.093 0.000 2.043 779 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 779 L C 2.195 179.041 176.870 -0.040 0.000 1.075 779 L CA 2.040 56.781 54.840 -0.165 0.000 0.752 779 L CB -1.237 40.617 42.059 -0.342 0.000 0.891 779 L HN 0.942 nan 8.230 nan 0.000 0.432 780 L N -0.129 121.085 121.223 -0.015 0.000 1.978 780 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 780 L C 2.509 179.426 176.870 0.078 0.000 1.075 780 L CA 2.443 57.306 54.840 0.038 0.000 0.767 780 L CB -0.987 41.095 42.059 0.038 0.000 0.890 780 L HN 0.464 nan 8.230 nan 0.000 0.434 781 E N -2.051 118.194 120.200 0.075 0.000 2.153 781 E HA -0.283 4.066 4.350 -0.000 0.000 0.194 781 E C 2.125 178.796 176.600 0.119 0.000 0.988 781 E CA 1.411 57.866 56.400 0.092 0.000 0.811 781 E CB -0.417 29.324 29.700 0.068 0.000 0.746 781 E HN 0.654 nan 8.360 nan 0.000 0.466 782 Y N -0.028 120.279 120.300 0.011 0.000 2.145 782 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 782 Y C 2.102 178.058 175.900 0.093 0.000 1.145 782 Y CA 1.769 59.893 58.100 0.040 0.000 1.148 782 Y CB -0.125 38.318 38.460 -0.028 0.000 0.981 782 Y HN 0.102 nan 8.280 nan 0.000 0.507 783 V N -2.336 117.728 119.914 0.251 0.000 2.809 783 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 783 V C 2.052 178.338 176.094 0.320 0.000 1.080 783 V CA 2.193 64.671 62.300 0.295 0.000 1.102 783 V CB -1.053 30.900 31.823 0.217 0.000 0.705 783 V HN 0.408 nan 8.190 nan 0.000 0.475 784 H N 1.244 120.378 119.070 0.107 0.000 2.307 784 H HA -0.022 4.534 4.556 -0.000 0.000 0.303 784 H C 2.314 177.614 175.328 -0.047 0.000 1.073 784 H CA 2.294 58.376 56.048 0.056 0.000 1.338 784 H CB -0.092 29.688 29.762 0.030 0.000 1.389 784 H HN 0.586 nan 8.280 nan 0.000 0.503 785 E N -0.955 119.147 120.200 -0.163 0.000 2.204 785 E HA -0.165 4.184 4.350 -0.000 0.000 0.195 785 E C 0.598 176.879 176.600 -0.531 0.000 0.990 785 E CA 1.088 57.239 56.400 -0.416 0.000 0.821 785 E CB 0.077 29.448 29.700 -0.547 0.000 0.750 785 E HN 0.701 nan 8.360 nan 0.000 0.477 786 H N -1.504 117.469 119.070 -0.160 0.000 2.581 786 H HA 0.206 4.761 4.556 -0.000 0.000 0.275 786 H C 1.128 176.457 175.328 0.002 0.000 1.126 786 H CA -0.213 55.764 56.048 -0.119 0.000 1.097 786 H CB 0.572 30.208 29.762 -0.209 0.000 1.626 786 H HN -0.024 nan 8.280 nan 0.000 0.565 787 K N 1.219 121.656 120.400 0.062 0.000 2.192 787 K HA -0.296 4.023 4.320 -0.000 0.000 0.214 787 K C 0.673 177.219 176.600 -0.089 0.000 1.046 787 K CA 2.563 58.844 56.287 -0.011 0.000 0.937 787 K CB 0.092 32.426 32.500 -0.276 0.000 0.734 787 K HN 0.499 nan 8.250 nan 0.000 0.473 788 D N -1.495 118.869 120.400 -0.060 0.000 2.354 788 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 788 D C 0.724 177.044 176.300 0.033 0.000 1.015 788 D CA 0.332 54.299 54.000 -0.054 0.000 0.867 788 D CB 0.079 40.832 40.800 -0.078 0.000 0.933 788 D HN 0.148 nan 8.370 nan 0.000 0.520 789 N N 0.110 118.864 118.700 0.091 0.000 2.204 789 N HA 0.208 4.948 4.740 -0.000 0.000 0.219 789 N C -0.468 175.119 175.510 0.129 0.000 1.151 789 N CA -0.113 52.989 53.050 0.087 0.000 0.867 789 N CB 1.238 39.759 38.487 0.056 0.000 1.043 789 N HN 0.255 nan 8.380 nan 0.000 0.516 790 I N 1.086 121.785 120.570 0.216 0.000 2.306 790 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 790 I C 1.199 177.408 176.117 0.153 0.000 1.036 790 I CA -0.625 60.819 61.300 0.241 0.000 1.221 790 I CB 1.172 39.429 38.000 0.429 0.000 1.385 790 I HN -0.082 nan 8.210 nan 0.000 0.472 791 G N 3.261 112.084 108.800 0.037 0.000 2.611 791 G HA2 0.128 4.088 3.960 -0.000 0.000 0.273 791 G HA3 0.128 4.088 3.960 -0.000 0.000 0.273 791 G C 0.976 175.838 174.900 -0.063 0.000 1.305 791 G CA -0.104 44.995 45.100 -0.003 0.000 1.010 791 G HN 0.638 nan 8.290 nan 0.000 0.509 792 S N -1.057 114.611 115.700 -0.052 0.000 2.383 792 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 792 S C 2.095 176.602 174.600 -0.155 0.000 1.026 792 S CA 1.418 59.571 58.200 -0.078 0.000 0.981 792 S CB -0.449 62.740 63.200 -0.018 0.000 0.818 792 S HN 0.611 nan 8.310 nan 0.000 0.472 793 Q N 1.790 121.501 119.800 -0.148 0.000 2.014 793 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 793 Q C 2.005 177.797 176.000 -0.347 0.000 0.993 793 Q CA 1.818 57.513 55.803 -0.180 0.000 0.850 793 Q CB -0.789 27.870 28.738 -0.132 0.000 0.916 793 Q HN 0.620 nan 8.270 nan 0.000 0.417 794 L N -0.363 120.548 121.223 -0.519 0.000 2.042 794 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 794 L C 2.447 178.424 176.870 -1.489 0.000 1.076 794 L CA 1.000 55.200 54.840 -1.066 0.000 0.749 794 L CB -0.523 40.798 42.059 -1.230 0.000 0.893 794 L HN 0.286 nan 8.230 nan 0.000 0.432 795 L N -0.661 119.995 121.223 -0.945 0.000 1.989 795 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 795 L C 2.509 179.199 176.870 -0.300 0.000 1.071 795 L CA 1.438 55.981 54.840 -0.495 0.000 0.749 795 L CB -0.454 41.445 42.059 -0.266 0.000 0.890 795 L HN 0.231 nan 8.230 nan 0.000 0.431 796 L N -0.702 120.357 121.223 -0.273 0.000 2.056 796 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 796 L C 2.363 179.120 176.870 -0.189 0.000 1.078 796 L CA 0.910 55.631 54.840 -0.198 0.000 0.749 796 L CB -0.690 41.322 42.059 -0.079 0.000 0.901 796 L HN 0.300 nan 8.230 nan 0.000 0.433 797 N N -0.489 118.060 118.700 -0.253 0.000 2.061 797 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 797 N C 1.556 177.017 175.510 -0.082 0.000 1.030 797 N CA 1.376 54.310 53.050 -0.193 0.000 0.856 797 N CB -0.349 37.967 38.487 -0.285 0.000 1.023 797 N HN 0.333 nan 8.380 nan 0.000 0.424 798 W N 1.178 122.417 121.300 -0.101 0.000 2.338 798 W HA -0.119 4.541 4.660 -0.000 0.000 0.304 798 W C 2.501 178.936 176.519 -0.139 0.000 1.212 798 W CA -0.081 57.193 57.345 -0.119 0.000 1.264 798 W CB -1.563 27.826 29.460 -0.118 0.000 1.142 798 W HN 0.112 nan 8.180 nan 0.000 0.512 799 C N -0.033 119.260 119.300 -0.011 0.000 2.359 799 C HA -0.237 4.223 4.460 -0.000 0.000 0.277 799 C C 2.864 177.887 174.990 0.055 0.000 1.192 799 C CA 1.541 60.450 59.018 -0.180 0.000 1.759 799 C CB -1.352 25.861 27.740 -0.878 0.000 2.038 799 C HN 0.139 nan 8.230 nan 0.000 0.448 800 V N 0.409 120.354 119.914 0.051 0.000 2.282 800 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 800 V C 2.422 178.547 176.094 0.052 0.000 1.057 800 V CA 2.287 64.659 62.300 0.120 0.000 1.032 800 V CB -0.967 30.910 31.823 0.089 0.000 0.645 800 V HN 0.642 nan 8.190 nan 0.000 0.447 801 Q N -0.648 119.106 119.800 -0.077 0.000 2.050 801 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 801 Q C 2.254 178.101 176.000 -0.254 0.000 0.980 801 Q CA 1.947 57.468 55.803 -0.470 0.000 0.840 801 Q CB -0.280 28.082 28.738 -0.627 0.000 0.898 801 Q HN 0.592 nan 8.270 nan 0.000 0.424 802 I N 0.641 121.210 120.570 -0.003 0.000 2.394 802 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 802 I C 2.368 178.589 176.117 0.173 0.000 1.136 802 I CA 0.839 62.217 61.300 0.130 0.000 1.425 802 I CB -0.380 37.767 38.000 0.245 0.000 1.079 802 I HN 0.161 nan 8.210 nan 0.000 0.425 803 A N 0.829 123.782 122.820 0.221 0.000 1.851 803 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 803 A C 2.352 179.996 177.584 0.100 0.000 1.195 803 A CA 1.968 54.113 52.037 0.181 0.000 0.622 803 A CB -0.590 18.517 19.000 0.179 0.000 0.831 803 A HN 0.284 nan 8.150 nan 0.000 0.444 804 K N -0.943 119.533 120.400 0.127 0.000 2.063 804 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 804 K C 2.111 178.791 176.600 0.132 0.000 1.048 804 K CA 1.045 57.453 56.287 0.203 0.000 0.928 804 K CB -0.545 32.164 32.500 0.349 0.000 0.713 804 K HN 0.493 nan 8.250 nan 0.000 0.442 805 G N 1.309 110.171 108.800 0.104 0.000 2.529 805 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 805 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 805 G C 1.384 176.105 174.900 -0.299 0.000 1.177 805 G CA 1.159 46.214 45.100 -0.075 0.000 0.773 805 G HN 0.121 nan 8.290 nan 0.000 0.573 806 M N -0.169 119.218 119.600 -0.354 0.000 2.200 806 M HA 0.163 4.643 4.480 -0.000 0.000 0.265 806 M C 2.687 178.638 176.300 -0.581 0.000 1.066 806 M CA 0.777 55.666 55.300 -0.685 0.000 1.127 806 M CB -1.092 30.482 32.600 -1.710 0.000 1.379 806 M HN 0.265 nan 8.290 nan 0.000 0.420 807 M N -0.992 118.398 119.600 -0.351 0.000 2.113 807 M HA -0.309 4.170 4.480 -0.000 0.000 0.255 807 M C 2.328 178.517 176.300 -0.186 0.000 1.073 807 M CA 2.182 57.386 55.300 -0.160 0.000 1.091 807 M CB -0.833 31.771 32.600 0.007 0.000 1.309 807 M HN 0.169 nan 8.290 nan 0.000 0.407 808 Y N 0.957 121.045 120.300 -0.353 0.000 2.053 808 Y HA -0.302 4.248 4.550 -0.001 0.000 0.277 808 Y C 2.023 177.743 175.900 -0.300 0.000 1.159 808 Y CA 2.101 59.991 58.100 -0.350 0.000 1.125 808 Y CB -0.482 37.566 38.460 -0.687 0.000 0.969 808 Y HN 0.094 nan 8.280 nan 0.000 0.492 809 L N 0.145 121.263 121.223 -0.176 0.000 1.997 809 L HA -0.313 4.027 4.340 -0.000 0.000 0.216 809 L C 2.553 179.311 176.870 -0.187 0.000 1.074 809 L CA 2.152 56.892 54.840 -0.167 0.000 0.763 809 L CB -0.842 41.140 42.059 -0.127 0.000 0.890 809 L HN 0.323 nan 8.230 nan 0.000 0.434 810 E N 0.299 120.294 120.200 -0.342 0.000 2.049 810 E HA -0.327 4.023 4.350 -0.000 0.000 0.198 810 E C 2.085 178.448 176.600 -0.394 0.000 1.007 810 E CA 1.738 57.733 56.400 -0.674 0.000 0.809 810 E CB -0.034 29.297 29.700 -0.614 0.000 0.749 810 E HN 0.407 nan 8.360 nan 0.000 0.450 811 E N 0.286 120.305 120.200 -0.302 0.000 2.267 811 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 811 E C 1.594 178.048 176.600 -0.243 0.000 0.998 811 E CA 1.190 57.442 56.400 -0.246 0.000 0.830 811 E CB 0.070 29.617 29.700 -0.255 0.000 0.751 811 E HN 0.154 nan 8.360 nan 0.000 0.491 812 R N -0.432 119.899 120.500 -0.281 0.000 2.362 812 R HA 0.274 4.614 4.340 -0.000 0.000 0.227 812 R C -0.036 176.221 176.300 -0.073 0.000 0.905 812 R CA 0.202 56.169 56.100 -0.222 0.000 1.067 812 R CB 0.261 30.361 30.300 -0.333 0.000 1.078 812 R HN 0.020 nan 8.270 nan 0.000 0.516 813 R N 0.657 121.170 120.500 0.023 0.000 3.332 813 R HA -0.137 4.203 4.340 -0.000 0.000 0.263 813 R C -0.949 175.431 176.300 0.133 0.000 1.053 813 R CA 0.292 56.509 56.100 0.194 0.000 0.705 813 R CB -1.718 28.641 30.300 0.097 0.000 1.166 813 R HN 0.181 nan 8.270 nan 0.000 0.427 814 L N 0.480 121.809 121.223 0.176 0.000 2.341 814 L HA 0.533 4.872 4.340 -0.000 0.000 0.278 814 L C -0.310 176.661 176.870 0.168 0.000 1.005 814 L CA -0.984 53.913 54.840 0.094 0.000 0.818 814 L CB 1.813 43.885 42.059 0.022 0.000 1.259 814 L HN -0.102 nan 8.230 nan 0.000 0.418 815 V N 4.511 124.449 119.914 0.041 0.000 2.347 815 V HA 0.152 4.272 4.120 -0.000 0.000 0.280 815 V C 0.873 177.030 176.094 0.104 0.000 1.021 815 V CA -0.498 61.836 62.300 0.056 0.000 0.847 815 V CB 0.934 32.727 31.823 -0.051 0.000 0.990 815 V HN 0.803 nan 8.190 nan 0.000 0.444 816 H N 5.287 124.427 119.070 0.116 0.000 2.293 816 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 816 H C 1.653 177.018 175.328 0.061 0.000 1.082 816 H CA 2.353 58.468 56.048 0.111 0.000 1.308 816 H CB 0.360 30.208 29.762 0.143 0.000 1.375 816 H HN 0.739 nan 8.280 nan 0.000 0.495 817 R N -1.091 119.621 120.500 0.353 0.000 3.603 817 R HA -0.172 4.168 4.340 -0.000 0.000 0.479 817 R C -0.463 176.033 176.300 0.326 0.000 0.745 817 R CA 1.236 57.488 56.100 0.253 0.000 1.476 817 R CB -1.429 28.785 30.300 -0.143 0.000 2.147 817 R HN 0.353 nan 8.270 nan 0.000 0.447 818 D N 0.146 120.833 120.400 0.479 0.000 3.256 818 D HA 0.185 4.825 4.640 -0.000 0.000 0.332 818 D C -1.419 174.882 176.300 0.001 0.000 1.327 818 D CA -0.354 53.808 54.000 0.270 0.000 0.735 818 D CB 0.431 41.366 40.800 0.224 0.000 1.280 818 D HN 0.022 nan 8.370 nan 0.000 0.572 819 L N 1.535 122.727 121.223 -0.051 0.000 2.313 819 L HA 0.759 5.098 4.340 -0.000 0.000 0.282 819 L C -0.304 176.549 176.870 -0.029 0.000 1.092 819 L CA 0.236 54.986 54.840 -0.151 0.000 0.831 819 L CB 0.729 42.802 42.059 0.024 0.000 1.159 819 L HN 0.252 nan 8.230 nan 0.000 0.442 820 A N 3.643 126.366 122.820 -0.162 0.000 2.588 820 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 820 A C 0.511 178.049 177.584 -0.077 0.000 1.136 820 A CA -0.083 51.828 52.037 -0.210 0.000 0.681 820 A CB 0.544 18.960 19.000 -0.973 0.000 1.282 820 A HN 0.828 nan 8.150 nan 0.000 0.421 821 A N -0.080 122.765 122.820 0.042 0.000 2.070 821 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 821 A C 1.960 179.519 177.584 -0.040 0.000 1.159 821 A CA 1.853 53.905 52.037 0.024 0.000 0.656 821 A CB -0.629 18.431 19.000 0.099 0.000 0.800 821 A HN 0.861 nan 8.150 nan 0.000 0.453 822 R N -0.648 119.803 120.500 -0.082 0.000 2.066 822 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 822 R C 0.533 176.782 176.300 -0.086 0.000 1.131 822 R CA 1.424 57.473 56.100 -0.085 0.000 0.955 822 R CB -0.583 29.646 30.300 -0.119 0.000 0.851 822 R HN 0.283 nan 8.270 nan 0.000 0.432 823 N N 1.026 119.661 118.700 -0.108 0.000 2.362 823 N HA 0.109 4.849 4.740 -0.000 0.000 0.204 823 N C -0.918 174.556 175.510 -0.059 0.000 1.166 823 N CA 0.170 53.171 53.050 -0.081 0.000 0.831 823 N CB 0.843 39.286 38.487 -0.074 0.000 1.008 823 N HN 0.011 nan 8.380 nan 0.000 0.472 824 V N 1.682 121.555 119.914 -0.068 0.000 2.417 824 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 824 V C 0.238 176.276 176.094 -0.094 0.000 1.024 824 V CA -0.732 61.528 62.300 -0.067 0.000 0.861 824 V CB 2.024 33.795 31.823 -0.086 0.000 0.985 824 V HN -0.007 nan 8.190 nan 0.000 0.436 825 L N 4.281 125.452 121.223 -0.086 0.000 2.313 825 L HA 0.702 5.041 4.340 -0.000 0.000 0.268 825 L C -0.689 176.091 176.870 -0.151 0.000 1.010 825 L CA -1.083 53.700 54.840 -0.096 0.000 0.814 825 L CB 2.194 44.218 42.059 -0.058 0.000 1.304 825 L HN 0.312 nan 8.230 nan 0.000 0.441 826 V N 1.346 121.170 119.914 -0.150 0.000 2.293 826 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 826 V C 0.630 176.675 176.094 -0.082 0.000 1.021 826 V CA -0.503 61.665 62.300 -0.220 0.000 0.815 826 V CB 1.093 32.680 31.823 -0.394 0.000 1.025 826 V HN 0.727 nan 8.190 nan 0.000 0.448 827 K N 3.968 124.298 120.400 -0.116 0.000 2.062 827 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 827 K C 0.804 177.472 176.600 0.112 0.000 1.051 827 K CA 1.421 57.682 56.287 -0.043 0.000 0.941 827 K CB 0.234 32.589 32.500 -0.242 0.000 0.719 827 K HN 0.816 nan 8.250 nan 0.000 0.440 828 S N -2.272 113.469 115.700 0.069 0.000 2.550 828 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 828 S C -2.478 172.105 174.600 -0.030 0.000 1.145 828 S CA -1.345 56.898 58.200 0.071 0.000 0.852 828 S CB 1.675 64.974 63.200 0.165 0.000 1.119 828 S HN -0.147 nan 8.310 nan 0.000 0.465 829 P HA -0.205 nan 4.420 nan 0.000 0.222 829 P C 0.766 178.201 177.300 0.224 0.000 1.157 829 P CA 1.824 64.920 63.100 -0.007 0.000 0.905 829 P CB -0.073 31.655 31.700 0.046 0.000 0.792 830 N N -2.104 116.707 118.700 0.184 0.000 2.276 830 N HA -0.036 4.704 4.740 -0.000 0.000 0.212 830 N C -0.595 175.103 175.510 0.312 0.000 1.127 830 N CA 0.045 53.218 53.050 0.204 0.000 0.834 830 N CB -0.453 38.083 38.487 0.081 0.000 1.014 830 N HN 0.246 nan 8.380 nan 0.000 0.491 831 H N -0.539 118.642 119.070 0.184 0.000 3.240 831 H HA 0.357 4.912 4.556 -0.000 0.000 0.326 831 H C -1.317 174.080 175.328 0.114 0.000 1.015 831 H CA -0.813 55.339 56.048 0.172 0.000 1.504 831 H CB 1.011 30.835 29.762 0.104 0.000 1.754 831 H HN -0.064 nan 8.280 nan 0.000 0.505 832 V N 2.075 122.113 119.914 0.206 0.000 2.715 832 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 832 V C -0.746 175.377 176.094 0.048 0.000 1.054 832 V CA -0.875 61.409 62.300 -0.026 0.000 0.928 832 V CB 2.157 33.892 31.823 -0.147 0.000 1.007 832 V HN 0.626 nan 8.190 nan 0.000 0.437 833 K N 3.184 123.562 120.400 -0.036 0.000 2.385 833 K HA 0.728 5.048 4.320 -0.000 0.000 0.248 833 K C -1.273 175.361 176.600 0.056 0.000 0.955 833 K CA -0.780 55.535 56.287 0.047 0.000 0.816 833 K CB 2.695 35.190 32.500 -0.009 0.000 1.250 833 K HN 0.706 nan 8.250 nan 0.000 0.434 834 I N 0.704 121.354 120.570 0.133 0.000 2.428 834 I HA 0.272 4.442 4.170 -0.000 0.000 0.296 834 I C 0.434 176.711 176.117 0.267 0.000 0.985 834 I CA -0.343 61.054 61.300 0.162 0.000 1.260 834 I CB 1.873 39.986 38.000 0.188 0.000 1.389 834 I HN 0.545 nan 8.210 nan 0.000 0.484 835 T N 1.517 116.155 114.554 0.139 0.000 2.858 835 T HA 0.327 4.676 4.350 -0.000 0.000 0.285 835 T C -0.539 174.096 174.700 -0.109 0.000 1.052 835 T CA -0.215 61.838 62.100 -0.078 0.000 1.009 835 T CB 0.995 69.789 68.868 -0.123 0.000 1.241 835 T HN 0.732 nan 8.240 nan 0.000 0.542 836 D N -0.247 119.858 120.400 -0.493 0.000 3.041 836 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 836 D C -0.232 175.664 176.300 -0.674 0.000 1.157 836 D CA 1.177 54.901 54.000 -0.459 0.000 0.876 836 D CB -2.262 38.410 40.800 -0.212 0.000 1.107 836 D HN 0.501 nan 8.370 nan 0.000 0.422 837 F N -0.977 118.721 119.950 -0.420 0.000 2.529 837 F HA 0.466 4.993 4.527 -0.000 0.000 0.365 837 F C 1.742 177.245 175.800 -0.496 0.000 1.102 837 F CA -0.538 57.003 58.000 -0.765 0.000 1.271 837 F CB 0.302 39.202 39.000 -0.167 0.000 1.120 837 F HN 0.045 nan 8.300 nan 0.000 0.579 838 G N 2.612 111.223 108.800 -0.314 0.000 2.203 838 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.263 838 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.263 838 G C 0.618 175.378 174.900 -0.233 0.000 1.012 838 G CA 0.437 45.428 45.100 -0.181 0.000 0.749 838 G HN 0.787 nan 8.290 nan 0.000 0.512 839 L N -0.056 120.943 121.223 -0.373 0.000 2.265 839 L HA 0.297 4.636 4.340 -0.000 0.000 0.215 839 L C 2.851 179.567 176.870 -0.256 0.000 1.117 839 L CA 2.749 57.344 54.840 -0.408 0.000 0.782 839 L CB -0.297 41.335 42.059 -0.712 0.000 0.914 839 L HN 0.535 nan 8.230 nan 0.000 0.441 840 A N -1.506 121.208 122.820 -0.177 0.000 2.169 840 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 840 A C 2.320 179.885 177.584 -0.031 0.000 1.153 840 A CA 0.425 52.449 52.037 -0.022 0.000 0.756 840 A CB -0.366 18.596 19.000 -0.063 0.000 0.813 840 A HN 0.345 nan 8.150 nan 0.000 0.471 841 R N -0.915 119.545 120.500 -0.068 0.000 2.148 841 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 841 R C 1.301 177.592 176.300 -0.015 0.000 1.088 841 R CA 0.941 57.015 56.100 -0.044 0.000 0.985 841 R CB -0.219 30.045 30.300 -0.061 0.000 0.880 841 R HN 0.407 nan 8.270 nan 0.000 0.451 842 L N -0.432 120.783 121.223 -0.013 0.000 2.127 842 L HA 0.099 4.439 4.340 -0.000 0.000 0.203 842 L C 0.938 177.866 176.870 0.097 0.000 1.080 842 L CA 1.389 56.262 54.840 0.056 0.000 0.768 842 L CB -0.160 41.929 42.059 0.050 0.000 0.924 842 L HN 0.010 nan 8.230 nan 0.000 0.444 859 I N 0.699 121.404 120.570 0.224 0.000 2.252 859 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 859 I C 1.887 178.047 176.117 0.072 0.000 1.102 859 I CA 1.074 62.429 61.300 0.093 0.000 1.385 859 I CB -0.655 37.343 38.000 -0.004 0.000 1.064 859 I HN 0.194 nan 8.210 nan 0.000 0.414 860 K N -0.762 119.711 120.400 0.121 0.000 2.515 860 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 860 K C 1.378 177.889 176.600 -0.147 0.000 1.038 860 K CA 0.663 56.889 56.287 -0.102 0.000 0.967 860 K CB 0.030 32.386 32.500 -0.240 0.000 0.780 860 K HN 0.454 nan 8.250 nan 0.000 0.483 861 W N 0.101 121.502 121.300 0.168 0.000 2.870 861 W HA 0.272 4.932 4.660 -0.001 0.000 0.358 861 W C 0.003 176.674 176.519 0.253 0.000 1.043 861 W CA -0.547 56.954 57.345 0.261 0.000 1.692 861 W CB 0.267 29.863 29.460 0.227 0.000 1.100 861 W HN -0.041 nan 8.180 nan 0.000 0.557 862 M N 0.786 120.536 119.600 0.251 0.000 2.180 862 M HA 0.385 4.865 4.480 -0.000 0.000 0.358 862 M C 0.727 176.713 176.300 -0.522 0.000 1.233 862 M CA -0.146 55.148 55.300 -0.009 0.000 1.114 862 M CB 1.271 33.850 32.600 -0.034 0.000 1.594 862 M HN -0.219 nan 8.290 nan 0.000 0.467 863 A N 2.390 124.750 122.820 -0.767 0.000 2.448 863 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 863 A C 0.875 177.889 177.584 -0.949 0.000 1.080 863 A CA -0.444 50.734 52.037 -1.431 0.000 0.779 863 A CB 0.246 18.868 19.000 -0.630 0.000 1.026 863 A HN 0.927 nan 8.150 nan 0.000 0.499 864 L N 0.867 121.501 121.223 -0.982 0.000 2.046 864 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 864 L C 2.513 179.149 176.870 -0.390 0.000 1.077 864 L CA 2.719 57.218 54.840 -0.569 0.000 0.747 864 L CB -0.947 40.902 42.059 -0.349 0.000 0.896 864 L HN 0.914 nan 8.230 nan 0.000 0.432 865 E N -2.261 117.798 120.200 -0.235 0.000 2.409 865 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 865 E C 1.881 178.396 176.600 -0.142 0.000 1.024 865 E CA 1.277 57.660 56.400 -0.028 0.000 0.861 865 E CB -0.659 29.039 29.700 -0.003 0.000 0.788 865 E HN 0.541 nan 8.360 nan 0.000 0.521 866 C N 0.334 119.425 119.300 -0.348 0.000 2.590 866 C HA 0.268 4.728 4.460 -0.000 0.000 0.272 866 C C 2.359 177.118 174.990 -0.384 0.000 1.338 866 C CA -0.332 58.367 59.018 -0.531 0.000 1.746 866 C CB -0.569 26.760 27.740 -0.685 0.000 2.020 866 C HN 0.412 nan 8.230 nan 0.000 0.531 867 I N 0.553 120.897 120.570 -0.377 0.000 2.333 867 I HA -0.136 4.034 4.170 -0.000 0.000 0.246 867 I C 2.640 178.540 176.117 -0.362 0.000 1.106 867 I CA 1.326 62.403 61.300 -0.373 0.000 1.411 867 I CB -0.452 37.251 38.000 -0.495 0.000 1.082 867 I HN 0.400 nan 8.210 nan 0.000 0.420 868 H N -0.227 118.625 119.070 -0.364 0.000 2.329 868 H HA 0.040 4.596 4.556 -0.000 0.000 0.306 868 H C 0.824 175.778 175.328 -0.623 0.000 1.062 868 H CA 1.311 56.985 56.048 -0.624 0.000 1.364 868 H CB -0.126 28.993 29.762 -1.072 0.000 1.409 868 H HN 0.338 nan 8.280 nan 0.000 0.519 869 Y N -0.359 119.941 120.300 0.001 0.000 2.696 869 Y HA 0.318 4.867 4.550 -0.000 0.000 0.260 869 Y C 0.521 176.355 175.900 -0.111 0.000 1.165 869 Y CA -0.473 57.603 58.100 -0.039 0.000 1.189 869 Y CB 0.320 38.762 38.460 -0.031 0.000 1.180 869 Y HN -0.146 nan 8.280 nan 0.000 0.538 870 R N 1.330 121.761 120.500 -0.115 0.000 3.424 870 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 870 R C 0.136 176.242 176.300 -0.323 0.000 1.000 870 R CA 0.671 56.596 56.100 -0.291 0.000 0.672 870 R CB -0.844 29.485 30.300 0.047 0.000 1.042 870 R HN 0.302 nan 8.270 nan 0.000 0.470 871 K N 1.432 121.666 120.400 -0.278 0.000 2.220 871 K HA 0.097 4.416 4.320 -0.000 0.000 0.283 871 K C -0.827 175.629 176.600 -0.241 0.000 1.098 871 K CA -0.058 56.143 56.287 -0.143 0.000 0.928 871 K CB 0.170 32.643 32.500 -0.046 0.000 1.214 871 K HN -0.025 nan 8.250 nan 0.000 0.442 872 F N 2.334 122.305 119.950 0.036 0.000 2.390 872 F HA 0.153 4.679 4.527 -0.000 0.000 0.361 872 F C 0.995 176.799 175.800 0.006 0.000 1.124 872 F CA -0.108 57.913 58.000 0.035 0.000 1.149 872 F CB 1.587 40.610 39.000 0.039 0.000 1.160 872 F HN 0.289 nan 8.300 nan 0.000 0.501 873 T N 1.588 116.242 114.554 0.168 0.000 2.901 873 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 873 T C 1.161 175.943 174.700 0.136 0.000 1.084 873 T CA -0.562 61.583 62.100 0.076 0.000 1.008 873 T CB 0.872 69.786 68.868 0.077 0.000 1.170 873 T HN 0.579 nan 8.240 nan 0.000 0.509 874 H N 1.429 120.615 119.070 0.193 0.000 2.357 874 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 874 H C 1.916 177.415 175.328 0.286 0.000 1.108 874 H CA 1.780 57.974 56.048 0.243 0.000 1.273 874 H CB 0.160 30.043 29.762 0.201 0.000 1.367 874 H HN 0.499 nan 8.280 nan 0.000 0.498 875 Q N -0.147 119.842 119.800 0.316 0.000 2.369 875 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 875 Q C 2.347 178.502 176.000 0.258 0.000 0.963 875 Q CA 0.538 56.480 55.803 0.232 0.000 0.894 875 Q CB -0.139 28.695 28.738 0.160 0.000 0.965 875 Q HN 0.289 nan 8.270 nan 0.000 0.475 876 S N 0.402 116.258 115.700 0.260 0.000 2.446 876 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 876 S C 1.155 175.984 174.600 0.382 0.000 1.016 876 S CA 0.474 58.830 58.200 0.259 0.000 0.943 876 S CB 0.206 63.502 63.200 0.159 0.000 0.786 876 S HN 0.171 nan 8.310 nan 0.000 0.508 877 D N 1.061 121.716 120.400 0.425 0.000 2.149 877 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 877 D C 2.088 178.729 176.300 0.568 0.000 0.972 877 D CA 0.779 55.085 54.000 0.510 0.000 0.835 877 D CB -0.518 40.598 40.800 0.527 0.000 0.966 877 D HN 0.225 nan 8.370 nan 0.000 0.476 878 V N 1.136 121.304 119.914 0.423 0.000 2.277 878 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 878 V C 2.226 178.487 176.094 0.278 0.000 1.067 878 V CA 1.758 64.104 62.300 0.077 0.000 1.047 878 V CB -0.547 31.214 31.823 -0.104 0.000 0.649 878 V HN 0.421 nan 8.190 nan 0.000 0.447 879 W N 0.723 122.148 121.300 0.209 0.000 2.317 879 W HA -0.252 4.407 4.660 -0.000 0.000 0.318 879 W C 2.711 179.498 176.519 0.446 0.000 1.227 879 W CA 2.379 59.920 57.345 0.326 0.000 1.269 879 W CB -0.727 28.925 29.460 0.321 0.000 1.155 879 W HN 0.319 nan 8.180 nan 0.000 0.484 880 S N -0.215 115.952 115.700 0.777 0.000 2.359 880 S HA -0.299 4.171 4.470 -0.000 0.000 0.223 880 S C 1.544 176.494 174.600 0.582 0.000 1.039 880 S CA 1.913 60.526 58.200 0.688 0.000 1.042 880 S CB -1.201 62.328 63.200 0.549 0.000 0.915 880 S HN 0.423 nan 8.310 nan 0.000 0.439 881 Y N 2.138 122.675 120.300 0.394 0.000 2.040 881 Y HA -0.248 4.302 4.550 -0.000 0.000 0.275 881 Y C 2.382 178.429 175.900 0.244 0.000 1.171 881 Y CA 1.764 60.048 58.100 0.308 0.000 1.123 881 Y CB -1.210 37.417 38.460 0.279 0.000 0.963 881 Y HN 0.244 nan 8.280 nan 0.000 0.493 882 G N -0.058 108.890 108.800 0.246 0.000 2.732 882 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.222 882 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.222 882 G C 1.710 176.792 174.900 0.303 0.000 1.203 882 G CA 2.525 47.601 45.100 -0.039 0.000 0.780 882 G HN 0.430 nan 8.290 nan 0.000 0.621 883 V N 0.587 120.836 119.914 0.557 0.000 2.343 883 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 883 V C 3.135 179.479 176.094 0.416 0.000 1.051 883 V CA 2.453 65.009 62.300 0.428 0.000 1.036 883 V CB -1.056 30.844 31.823 0.128 0.000 0.654 883 V HN 0.458 nan 8.190 nan 0.000 0.451 884 T N 1.492 116.262 114.554 0.360 0.000 2.652 884 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 884 T C 1.835 176.596 174.700 0.103 0.000 1.039 884 T CA 2.278 64.536 62.100 0.263 0.000 1.153 884 T CB -0.406 68.543 68.868 0.135 0.000 0.863 884 T HN 0.678 nan 8.240 nan 0.000 0.428 885 I N -1.367 119.131 120.570 -0.120 0.000 2.226 885 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 885 I C 2.441 178.594 176.117 0.060 0.000 1.100 885 I CA 1.425 62.627 61.300 -0.164 0.000 1.374 885 I CB -0.803 36.950 38.000 -0.412 0.000 1.057 885 I HN 0.287 nan 8.210 nan 0.000 0.413 886 W N 2.565 123.877 121.300 0.021 0.000 2.304 886 W HA -0.253 4.407 4.660 -0.000 0.000 0.315 886 W C 2.402 178.951 176.519 0.050 0.000 1.233 886 W CA 2.314 59.715 57.345 0.093 0.000 1.261 886 W CB -0.155 29.426 29.460 0.202 0.000 1.150 886 W HN 0.146 nan 8.180 nan 0.000 0.494 887 E N -0.103 120.374 120.200 0.463 0.000 2.219 887 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 887 E C 2.063 178.687 176.600 0.039 0.000 0.998 887 E CA 1.653 58.240 56.400 0.311 0.000 0.818 887 E CB -0.479 29.456 29.700 0.391 0.000 0.741 887 E HN 0.452 nan 8.360 nan 0.000 0.477 888 L N -0.275 120.939 121.223 -0.015 0.000 2.102 888 L HA -0.109 4.231 4.340 -0.000 0.000 0.202 888 L C 2.461 179.167 176.870 -0.273 0.000 1.076 888 L CA 0.407 55.194 54.840 -0.088 0.000 0.761 888 L CB -0.426 41.616 42.059 -0.027 0.000 0.921 888 L HN 0.156 nan 8.230 nan 0.000 0.444 889 M N 0.412 119.842 119.600 -0.285 0.000 2.106 889 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 889 M C 2.503 178.555 176.300 -0.414 0.000 1.068 889 M CA 2.419 57.502 55.300 -0.363 0.000 1.100 889 M CB -1.825 30.616 32.600 -0.265 0.000 1.351 889 M HN 0.449 nan 8.290 nan 0.000 0.404 890 T N -3.280 111.019 114.554 -0.424 0.000 3.072 890 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 890 T C 0.810 175.603 174.700 0.154 0.000 1.127 890 T CA 0.397 62.342 62.100 -0.259 0.000 1.107 890 T CB -0.607 67.880 68.868 -0.636 0.000 0.910 890 T HN 0.381 nan 8.240 nan 0.000 0.513 891 F N 0.429 120.344 119.950 -0.060 0.000 2.746 891 F HA -0.098 4.428 4.527 -0.000 0.000 0.315 891 F C 1.293 177.153 175.800 0.100 0.000 0.666 891 F CA 0.725 58.758 58.000 0.055 0.000 1.381 891 F CB -1.776 37.267 39.000 0.070 0.000 1.739 891 F HN 0.624 nan 8.300 nan 0.000 0.322 892 G N -0.506 108.389 108.800 0.159 0.000 2.155 892 G HA2 0.258 4.218 3.960 -0.000 0.000 0.130 892 G HA3 0.258 4.218 3.960 -0.000 0.000 0.130 892 G C 0.430 175.385 174.900 0.092 0.000 1.027 892 G CA -0.098 45.078 45.100 0.126 0.000 0.705 892 G HN 1.127 nan 8.290 nan 0.000 0.496 893 G N 0.078 108.919 108.800 0.068 0.000 2.559 893 G HA2 0.411 4.371 3.960 -0.000 0.000 0.235 893 G HA3 0.411 4.371 3.960 -0.000 0.000 0.235 893 G C 0.076 175.168 174.900 0.319 0.000 1.266 893 G CA -0.039 45.128 45.100 0.111 0.000 0.847 893 G HN 0.396 nan 8.290 nan 0.000 0.583 894 K N 2.889 123.450 120.400 0.268 0.000 2.264 894 K HA 0.265 4.585 4.320 -0.000 0.000 0.277 894 K C -2.267 174.402 176.600 0.116 0.000 1.067 894 K CA -1.359 55.055 56.287 0.213 0.000 0.900 894 K CB 1.493 34.071 32.500 0.131 0.000 1.124 894 K HN 0.247 nan 8.250 nan 0.000 0.469 895 P HA -0.097 nan 4.420 nan 0.000 0.266 895 P C -1.031 176.024 177.300 -0.408 0.000 1.195 895 P CA 0.159 62.836 63.100 -0.704 0.000 0.768 895 P CB 0.105 31.235 31.700 -0.949 0.000 0.838 896 Y N -0.850 119.217 120.300 -0.388 0.000 3.108 896 Y HA -0.278 4.272 4.550 -0.000 0.000 0.208 896 Y C 0.854 176.683 175.900 -0.119 0.000 1.245 896 Y CA 0.204 58.162 58.100 -0.237 0.000 1.171 896 Y CB -2.300 36.004 38.460 -0.259 0.000 1.331 896 Y HN 0.369 nan 8.280 nan 0.000 0.534 897 D N 0.750 121.159 120.400 0.014 0.000 2.423 897 D HA 0.320 4.960 4.640 -0.000 0.000 0.238 897 D C 1.304 177.630 176.300 0.044 0.000 1.142 897 D CA 1.526 55.553 54.000 0.044 0.000 0.884 897 D CB 0.943 41.779 40.800 0.061 0.000 1.199 897 D HN 0.615 nan 8.370 nan 0.000 0.438 898 G N 2.424 111.248 108.800 0.040 0.000 2.258 898 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.274 898 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.274 898 G C 0.283 175.199 174.900 0.026 0.000 1.021 898 G CA 0.596 45.715 45.100 0.031 0.000 0.798 898 G HN 0.491 nan 8.290 nan 0.000 0.507 899 I N 1.203 121.790 120.570 0.028 0.000 2.465 899 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 899 I C -1.683 174.430 176.117 -0.006 0.000 1.014 899 I CA -2.614 58.693 61.300 0.012 0.000 1.093 899 I CB 2.143 40.156 38.000 0.021 0.000 1.267 899 I HN -0.121 nan 8.210 nan 0.000 0.431 900 P HA 0.118 nan 4.420 nan 0.000 0.271 900 P C 0.538 177.803 177.300 -0.057 0.000 1.244 900 P CA -0.195 62.889 63.100 -0.027 0.000 0.793 900 P CB 0.599 32.284 31.700 -0.024 0.000 0.984 901 T N 0.580 115.103 114.554 -0.050 0.000 2.614 901 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 901 T C 1.687 176.328 174.700 -0.097 0.000 1.055 901 T CA 1.302 63.359 62.100 -0.071 0.000 1.162 901 T CB -0.412 68.433 68.868 -0.038 0.000 0.863 901 T HN 0.419 nan 8.240 nan 0.000 0.414 902 R N 0.897 121.355 120.500 -0.071 0.000 2.357 902 R HA 0.016 4.356 4.340 -0.000 0.000 0.202 902 R C 1.964 178.216 176.300 -0.080 0.000 1.047 902 R CA 0.686 56.743 56.100 -0.072 0.000 1.034 902 R CB -0.008 30.263 30.300 -0.048 0.000 0.875 902 R HN 0.551 nan 8.270 nan 0.000 0.473 903 E N -0.173 119.971 120.200 -0.093 0.000 2.389 903 E HA 0.019 4.368 4.350 -0.000 0.000 0.199 903 E C 1.621 178.141 176.600 -0.134 0.000 0.978 903 E CA -0.167 56.179 56.400 -0.090 0.000 0.912 903 E CB 0.358 30.017 29.700 -0.069 0.000 0.907 903 E HN 0.123 nan 8.360 nan 0.000 0.494 904 I N 1.799 122.249 120.570 -0.200 0.000 2.103 904 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 904 I C -0.650 175.313 176.117 -0.257 0.000 1.036 904 I CA 1.941 63.048 61.300 -0.321 0.000 1.300 904 I CB -2.354 35.395 38.000 -0.418 0.000 1.010 904 I HN 0.064 nan 8.210 nan 0.000 0.406 905 P HA -0.120 nan 4.420 nan 0.000 0.215 905 P C 1.097 178.340 177.300 -0.095 0.000 1.157 905 P CA 1.620 64.604 63.100 -0.194 0.000 0.868 905 P CB -0.041 31.537 31.700 -0.203 0.000 0.788 906 D N -1.140 119.222 120.400 -0.063 0.000 2.183 906 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 906 D C 1.898 178.182 176.300 -0.026 0.000 0.969 906 D CA 0.548 54.534 54.000 -0.024 0.000 0.842 906 D CB -0.883 39.905 40.800 -0.020 0.000 0.957 906 D HN 0.087 nan 8.370 nan 0.000 0.484 907 L N 0.088 121.278 121.223 -0.055 0.000 2.017 907 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 907 L C 1.961 178.819 176.870 -0.020 0.000 1.073 907 L CA 1.199 56.013 54.840 -0.043 0.000 0.745 907 L CB -0.137 41.874 42.059 -0.079 0.000 0.894 907 L HN 0.035 nan 8.230 nan 0.000 0.432 908 L N -0.272 120.927 121.223 -0.041 0.000 1.976 908 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 908 L C 2.593 179.497 176.870 0.057 0.000 1.071 908 L CA 1.706 56.560 54.840 0.022 0.000 0.746 908 L CB -0.803 41.265 42.059 0.015 0.000 0.890 908 L HN 0.290 nan 8.230 nan 0.000 0.432 909 E N 0.128 120.352 120.200 0.039 0.000 2.233 909 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 909 E C 2.104 178.736 176.600 0.053 0.000 1.004 909 E CA 1.207 57.641 56.400 0.057 0.000 0.819 909 E CB -0.077 29.655 29.700 0.054 0.000 0.738 909 E HN 0.407 nan 8.360 nan 0.000 0.478 910 K N -1.002 119.421 120.400 0.039 0.000 2.288 910 K HA -0.063 4.256 4.320 -0.000 0.000 0.201 910 K C 1.219 177.846 176.600 0.046 0.000 1.048 910 K CA 0.757 57.066 56.287 0.036 0.000 0.956 910 K CB 0.330 32.845 32.500 0.025 0.000 0.746 910 K HN 0.283 nan 8.250 nan 0.000 0.461 911 G N 1.765 110.601 108.800 0.059 0.000 2.148 911 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.203 911 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.203 911 G C -0.620 174.319 174.900 0.064 0.000 0.993 911 G CA -0.365 44.776 45.100 0.068 0.000 0.661 911 G HN 0.321 nan 8.290 nan 0.000 0.518 912 E N 0.303 120.536 120.200 0.056 0.000 2.200 912 E HA 0.650 5.000 4.350 -0.000 0.000 0.283 912 E C 0.600 177.226 176.600 0.042 0.000 1.015 912 E CA -0.292 56.139 56.400 0.051 0.000 0.819 912 E CB 1.100 30.826 29.700 0.043 0.000 1.081 912 E HN 0.346 nan 8.360 nan 0.000 0.397 913 R N 1.613 122.127 120.500 0.023 0.000 3.006 913 R HA 0.476 4.816 4.340 -0.000 0.000 0.235 913 R C -0.559 175.632 176.300 -0.181 0.000 1.362 913 R CA -0.827 55.213 56.100 -0.100 0.000 1.067 913 R CB 0.811 31.078 30.300 -0.055 0.000 1.396 913 R HN 0.369 nan 8.270 nan 0.000 0.504 914 L N 3.254 124.145 121.223 -0.554 0.000 2.514 914 L HA 0.173 4.513 4.340 -0.000 0.000 0.280 914 L C -1.707 175.215 176.870 0.087 0.000 1.223 914 L CA -0.968 53.526 54.840 -0.577 0.000 0.864 914 L CB 0.042 41.284 42.059 -1.362 0.000 1.118 914 L HN 0.427 nan 8.230 nan 0.000 0.494 915 P HA 0.046 nan 4.420 nan 0.000 0.278 915 P C -1.241 176.214 177.300 0.257 0.000 1.266 915 P CA -0.778 62.482 63.100 0.266 0.000 0.807 915 P CB 0.616 32.412 31.700 0.160 0.000 1.094 916 Q N 0.952 120.609 119.800 -0.238 0.000 2.289 916 Q HA 0.151 4.491 4.340 -0.000 0.000 0.273 916 Q C -1.969 173.874 176.000 -0.263 0.000 1.029 916 Q CA -1.386 53.994 55.803 -0.706 0.000 0.896 916 Q CB -0.212 28.031 28.738 -0.825 0.000 1.182 916 Q HN 0.243 nan 8.270 nan 0.000 0.385 917 P HA 0.102 nan 4.420 nan 0.000 0.276 917 P C -2.215 175.007 177.300 -0.131 0.000 1.235 917 P CA -1.214 61.762 63.100 -0.207 0.000 0.772 917 P CB 0.784 32.320 31.700 -0.274 0.000 0.871 918 P HA -0.234 nan 4.420 nan 0.000 0.225 918 P C 1.026 178.320 177.300 -0.010 0.000 1.154 918 P CA 1.727 64.807 63.100 -0.033 0.000 0.933 918 P CB -0.437 31.264 31.700 0.002 0.000 0.790 919 I N -5.274 115.302 120.570 0.011 0.000 3.812 919 I HA 0.213 4.383 4.170 -0.000 0.000 0.319 919 I C -0.385 175.740 176.117 0.013 0.000 1.353 919 I CA -0.252 61.068 61.300 0.033 0.000 1.170 919 I CB -0.751 37.301 38.000 0.086 0.000 1.057 919 I HN -0.217 nan 8.210 nan 0.000 0.411 920 C N 2.007 121.302 119.300 -0.007 0.000 2.322 920 C HA 0.529 4.989 4.460 -0.000 0.000 0.324 920 C C 1.080 176.090 174.990 0.032 0.000 1.284 920 C CA -0.425 58.605 59.018 0.021 0.000 1.606 920 C CB 0.903 28.649 27.740 0.011 0.000 2.251 920 C HN 0.635 nan 8.230 nan 0.000 0.502 921 T N 0.709 115.311 114.554 0.080 0.000 2.919 921 T HA 0.189 4.539 4.350 -0.000 0.000 0.302 921 T C 1.252 176.030 174.700 0.130 0.000 1.031 921 T CA -0.426 61.725 62.100 0.085 0.000 1.127 921 T CB 0.556 69.482 68.868 0.096 0.000 0.952 921 T HN 0.481 nan 8.240 nan 0.000 0.540 922 I N 1.672 122.310 120.570 0.113 0.000 2.181 922 I HA -0.259 3.911 4.170 -0.000 0.000 0.247 922 I C 1.822 178.047 176.117 0.180 0.000 1.081 922 I CA 1.653 63.053 61.300 0.167 0.000 1.340 922 I CB -0.697 37.376 38.000 0.121 0.000 1.036 922 I HN 0.765 nan 8.210 nan 0.000 0.417 923 D N 0.344 120.833 120.400 0.148 0.000 2.205 923 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 923 D C 2.223 178.597 176.300 0.123 0.000 1.002 923 D CA 3.014 57.100 54.000 0.143 0.000 0.848 923 D CB -0.809 40.138 40.800 0.246 0.000 0.975 923 D HN 0.467 nan 8.370 nan 0.000 0.449 924 V N -0.895 119.126 119.914 0.179 0.000 2.594 924 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 924 V C 2.260 178.473 176.094 0.198 0.000 1.069 924 V CA 1.288 63.692 62.300 0.175 0.000 1.082 924 V CB -1.120 30.850 31.823 0.245 0.000 0.680 924 V HN 0.095 nan 8.190 nan 0.000 0.469 925 Y N 0.553 120.892 120.300 0.064 0.000 2.314 925 Y HA 0.058 4.607 4.550 -0.001 0.000 0.293 925 Y C 2.461 178.362 175.900 0.003 0.000 1.129 925 Y CA 1.461 59.596 58.100 0.057 0.000 1.201 925 Y CB -0.111 38.397 38.460 0.080 0.000 0.999 925 Y HN 0.139 nan 8.280 nan 0.000 0.541 926 M N -1.500 118.087 119.600 -0.022 0.000 2.394 926 M HA -0.143 4.336 4.480 -0.000 0.000 0.264 926 M C 1.903 178.082 176.300 -0.202 0.000 1.073 926 M CA 0.721 55.937 55.300 -0.140 0.000 1.111 926 M CB -0.448 32.120 32.600 -0.054 0.000 1.401 926 M HN 0.142 nan 8.290 nan 0.000 0.448 927 V N 0.975 120.785 119.914 -0.173 0.000 2.237 927 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 927 V C 2.425 178.327 176.094 -0.320 0.000 1.046 927 V CA 1.839 64.004 62.300 -0.226 0.000 1.007 927 V CB -0.606 31.092 31.823 -0.208 0.000 0.638 927 V HN 0.451 nan 8.190 nan 0.000 0.445 928 M N -0.475 118.916 119.600 -0.350 0.000 2.110 928 M HA -0.229 4.251 4.480 -0.000 0.000 0.257 928 M C 2.252 177.862 176.300 -1.150 0.000 1.071 928 M CA 2.032 56.885 55.300 -0.746 0.000 1.096 928 M CB -0.844 31.407 32.600 -0.582 0.000 1.300 928 M HN 0.245 nan 8.290 nan 0.000 0.411 929 V N 0.636 120.078 119.914 -0.788 0.000 2.278 929 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 929 V C 2.242 178.087 176.094 -0.415 0.000 1.062 929 V CA 2.067 64.067 62.300 -0.501 0.000 1.038 929 V CB -0.799 30.802 31.823 -0.370 0.000 0.646 929 V HN 0.467 nan 8.190 nan 0.000 0.447 930 K N -1.083 119.090 120.400 -0.379 0.000 2.209 930 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 930 K C 2.080 178.490 176.600 -0.317 0.000 1.048 930 K CA 1.640 57.766 56.287 -0.269 0.000 0.940 930 K CB -0.423 31.945 32.500 -0.221 0.000 0.729 930 K HN 0.503 nan 8.250 nan 0.000 0.451 931 C N -0.239 118.730 119.300 -0.551 0.000 2.448 931 C HA -0.047 4.413 4.460 -0.000 0.000 0.280 931 C C 1.075 175.717 174.990 -0.581 0.000 1.398 931 C CA -0.101 58.581 59.018 -0.560 0.000 1.774 931 C CB -0.642 26.652 27.740 -0.743 0.000 1.888 931 C HN 0.551 nan 8.230 nan 0.000 0.519 932 W N -0.153 120.801 121.300 -0.577 0.000 2.987 932 W HA 0.413 5.073 4.660 -0.000 0.000 0.441 932 W C 0.107 176.436 176.519 -0.317 0.000 0.853 932 W CA -1.034 55.647 57.345 -1.106 0.000 2.222 932 W CB -0.987 27.719 29.460 -1.256 0.000 1.139 932 W HN 0.164 nan 8.180 nan 0.000 0.819 933 M N 1.142 120.792 119.600 0.083 0.000 2.188 933 M HA -0.014 4.466 4.480 -0.000 0.000 0.354 933 M C 1.674 178.171 176.300 0.328 0.000 1.342 933 M CA -0.233 55.164 55.300 0.163 0.000 1.117 933 M CB 0.918 33.562 32.600 0.074 0.000 1.670 933 M HN 0.036 nan 8.290 nan 0.000 0.466 934 I N 2.927 123.667 120.570 0.284 0.000 2.145 934 I HA -0.245 3.924 4.170 -0.000 0.000 0.244 934 I C 0.696 176.924 176.117 0.184 0.000 1.075 934 I CA 1.753 63.206 61.300 0.255 0.000 1.332 934 I CB -0.248 37.854 38.000 0.170 0.000 1.033 934 I HN 0.681 nan 8.210 nan 0.000 0.410 935 D N -0.262 120.221 120.400 0.138 0.000 2.343 935 D HA 0.374 5.013 4.640 -0.000 0.000 0.255 935 D C 1.180 177.548 176.300 0.112 0.000 1.187 935 D CA 0.714 54.773 54.000 0.098 0.000 0.875 935 D CB 1.324 42.162 40.800 0.065 0.000 1.136 935 D HN 0.352 nan 8.370 nan 0.000 0.469 936 A N 4.326 127.207 122.820 0.103 0.000 1.851 936 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 936 A C 1.735 179.367 177.584 0.081 0.000 1.195 936 A CA 1.688 53.791 52.037 0.110 0.000 0.622 936 A CB -0.533 18.520 19.000 0.088 0.000 0.831 936 A HN 0.707 nan 8.150 nan 0.000 0.444 937 D N 0.102 120.536 120.400 0.056 0.000 2.190 937 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 937 D C 2.127 178.442 176.300 0.024 0.000 0.992 937 D CA 1.572 55.595 54.000 0.038 0.000 0.854 937 D CB -0.559 40.258 40.800 0.028 0.000 0.936 937 D HN 0.389 nan 8.370 nan 0.000 0.462 938 S N 0.187 115.904 115.700 0.028 0.000 2.423 938 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 938 S C 0.960 175.556 174.600 -0.008 0.000 1.014 938 S CA 0.385 58.592 58.200 0.012 0.000 0.965 938 S CB 0.119 63.332 63.200 0.022 0.000 0.785 938 S HN 0.269 nan 8.310 nan 0.000 0.495 939 R N 1.587 122.091 120.500 0.006 0.000 2.738 939 R HA 0.212 4.551 4.340 -0.000 0.000 0.268 939 R C -2.667 173.588 176.300 -0.074 0.000 1.062 939 R CA -1.336 54.744 56.100 -0.034 0.000 1.158 939 R CB -0.447 29.862 30.300 0.014 0.000 1.046 939 R HN 0.098 nan 8.270 nan 0.000 0.493 940 P HA 0.063 nan 4.420 nan 0.000 0.274 940 P C -0.865 176.314 177.300 -0.201 0.000 1.231 940 P CA -0.100 62.898 63.100 -0.169 0.000 0.790 940 P CB 0.625 32.191 31.700 -0.223 0.000 0.951 941 K N 1.484 121.790 120.400 -0.156 0.000 2.098 941 K HA 0.249 4.569 4.320 -0.000 0.000 0.261 941 K C 0.994 177.495 176.600 -0.164 0.000 0.987 941 K CA -0.428 55.789 56.287 -0.118 0.000 0.916 941 K CB 0.327 32.806 32.500 -0.035 0.000 1.039 941 K HN 0.364 nan 8.250 nan 0.000 0.455 942 F N 1.819 121.712 119.950 -0.096 0.000 2.161 942 F HA -0.206 4.320 4.527 -0.000 0.000 0.300 942 F C 2.036 177.775 175.800 -0.102 0.000 1.089 942 F CA 1.510 59.431 58.000 -0.133 0.000 1.282 942 F CB -0.157 38.767 39.000 -0.128 0.000 1.010 942 F HN 0.554 nan 8.300 nan 0.000 0.485 943 K N 0.438 120.892 120.400 0.089 0.000 2.032 943 K HA -0.273 4.046 4.320 -0.000 0.000 0.218 943 K C 1.858 178.453 176.600 -0.008 0.000 1.054 943 K CA 2.257 58.566 56.287 0.037 0.000 0.941 943 K CB -0.577 31.931 32.500 0.014 0.000 0.720 943 K HN 0.341 nan 8.250 nan 0.000 0.449 944 E N 0.997 121.164 120.200 -0.055 0.000 2.023 944 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 944 E C 2.190 178.711 176.600 -0.133 0.000 1.003 944 E CA 1.424 57.766 56.400 -0.097 0.000 0.809 944 E CB -0.319 29.308 29.700 -0.121 0.000 0.755 944 E HN 0.208 nan 8.360 nan 0.000 0.449 945 L N 0.865 121.986 121.223 -0.170 0.000 2.081 945 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 945 L C 2.550 179.403 176.870 -0.029 0.000 1.080 945 L CA 1.044 55.768 54.840 -0.193 0.000 0.754 945 L CB -0.649 41.250 42.059 -0.266 0.000 0.893 945 L HN 0.163 nan 8.230 nan 0.000 0.433 946 A N 0.360 123.200 122.820 0.034 0.000 1.829 946 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 946 A C 2.599 180.212 177.584 0.048 0.000 1.207 946 A CA 2.124 54.222 52.037 0.101 0.000 0.622 946 A CB -1.214 17.840 19.000 0.091 0.000 0.846 946 A HN 0.373 nan 8.150 nan 0.000 0.447 947 A N -0.702 122.117 122.820 -0.003 0.000 1.929 947 A HA -0.339 3.981 4.320 -0.000 0.000 0.221 947 A C 1.985 179.524 177.584 -0.075 0.000 1.211 947 A CA 2.856 54.875 52.037 -0.031 0.000 0.657 947 A CB -0.746 18.227 19.000 -0.045 0.000 0.827 947 A HN 0.639 nan 8.150 nan 0.000 0.462 948 E N -0.844 119.260 120.200 -0.159 0.000 2.015 948 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 948 E C 1.683 178.118 176.600 -0.275 0.000 0.991 948 E CA 1.544 57.772 56.400 -0.287 0.000 0.802 948 E CB -0.533 28.892 29.700 -0.458 0.000 0.759 948 E HN 0.633 nan 8.360 nan 0.000 0.447 949 F N 0.037 119.935 119.950 -0.088 0.000 2.202 949 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 949 F C 2.676 178.422 175.800 -0.089 0.000 1.082 949 F CA 1.014 58.961 58.000 -0.088 0.000 1.313 949 F CB -0.226 38.770 39.000 -0.006 0.000 1.024 949 F HN 0.017 nan 8.300 nan 0.000 0.495 950 S N -0.483 115.277 115.700 0.100 0.000 2.423 950 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 950 S C 2.119 176.718 174.600 -0.002 0.000 1.014 950 S CA 0.777 59.005 58.200 0.046 0.000 0.965 950 S CB -0.239 62.986 63.200 0.043 0.000 0.785 950 S HN 0.282 nan 8.310 nan 0.000 0.495 951 R N 0.330 120.802 120.500 -0.048 0.000 2.090 951 R HA 0.115 4.454 4.340 -0.000 0.000 0.228 951 R C 2.075 178.323 176.300 -0.086 0.000 1.110 951 R CA 1.099 57.161 56.100 -0.063 0.000 0.973 951 R CB -0.166 30.076 30.300 -0.096 0.000 0.869 951 R HN 0.402 nan 8.270 nan 0.000 0.440 952 M N -0.379 119.104 119.600 -0.195 0.000 2.419 952 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 952 M C 1.765 178.050 176.300 -0.025 0.000 1.082 952 M CA 0.957 56.068 55.300 -0.315 0.000 1.119 952 M CB 0.289 32.519 32.600 -0.617 0.000 1.398 952 M HN 0.161 nan 8.290 nan 0.000 0.453 953 A N -0.016 122.803 122.820 -0.002 0.000 2.259 953 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 953 A C 1.899 179.496 177.584 0.023 0.000 1.201 953 A CA 0.380 52.425 52.037 0.013 0.000 0.824 953 A CB -0.453 18.547 19.000 0.001 0.000 0.838 953 A HN 0.413 nan 8.150 nan 0.000 0.485 954 R N -0.782 119.744 120.500 0.043 0.000 2.156 954 R HA 0.056 4.396 4.340 -0.000 0.000 0.207 954 R C -0.373 175.965 176.300 0.063 0.000 1.040 954 R CA 0.768 56.895 56.100 0.045 0.000 1.013 954 R CB 0.308 30.637 30.300 0.048 0.000 0.931 954 R HN 0.302 nan 8.270 nan 0.000 0.465 955 D N -0.104 120.365 120.400 0.114 0.000 2.363 955 D HA 0.145 4.784 4.640 -0.000 0.000 0.258 955 D C -2.022 174.380 176.300 0.169 0.000 1.259 955 D CA -2.160 51.910 54.000 0.117 0.000 0.921 955 D CB 1.573 42.443 40.800 0.117 0.000 1.201 955 D HN -0.133 nan 8.370 nan 0.000 0.524 956 P HA -0.110 nan 4.420 nan 0.000 0.215 956 P C 1.049 178.417 177.300 0.112 0.000 1.157 956 P CA 0.972 64.135 63.100 0.104 0.000 0.856 956 P CB 0.178 31.893 31.700 0.026 0.000 0.786 957 Q N -1.097 118.735 119.800 0.053 0.000 2.515 957 Q HA 0.001 4.341 4.340 -0.000 0.000 0.212 957 Q C 2.044 178.042 176.000 -0.002 0.000 0.970 957 Q CA 0.213 56.033 55.803 0.028 0.000 0.941 957 Q CB -0.444 28.299 28.738 0.008 0.000 0.998 957 Q HN 0.089 nan 8.270 nan 0.000 0.518 958 R N 0.016 120.503 120.500 -0.022 0.000 2.276 958 R HA -0.032 4.308 4.340 -0.000 0.000 0.203 958 R C 0.160 176.220 176.300 -0.400 0.000 1.017 958 R CA 0.917 56.877 56.100 -0.234 0.000 1.010 958 R CB 0.236 30.340 30.300 -0.326 0.000 0.900 958 R HN 0.435 nan 8.270 nan 0.000 0.469 959 Y N -1.757 118.553 120.300 0.017 0.000 2.425 959 Y HA 0.326 4.876 4.550 -0.001 0.000 0.261 959 Y C 0.161 176.079 175.900 0.030 0.000 1.084 959 Y CA -0.216 57.903 58.100 0.030 0.000 1.248 959 Y CB 1.055 39.543 38.460 0.048 0.000 1.270 959 Y HN -0.235 nan 8.280 nan 0.000 0.524 960 L N 0.852 122.162 121.223 0.145 0.000 2.410 960 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 960 L C -1.262 175.636 176.870 0.047 0.000 0.983 960 L CA -1.000 53.888 54.840 0.081 0.000 0.822 960 L CB 2.656 44.749 42.059 0.056 0.000 1.285 960 L HN -0.369 nan 8.230 nan 0.000 0.409 961 V N 4.587 124.523 119.914 0.038 0.000 2.378 961 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 961 V C -0.179 175.941 176.094 0.043 0.000 1.016 961 V CA -0.256 62.061 62.300 0.028 0.000 0.840 961 V CB 1.612 33.444 31.823 0.014 0.000 0.994 961 V HN 0.489 nan 8.190 nan 0.000 0.431 962 I N 4.321 124.920 120.570 0.047 0.000 2.418 962 I HA 0.489 4.658 4.170 -0.000 0.000 0.287 962 I C 0.131 176.271 176.117 0.037 0.000 1.008 962 I CA -0.508 60.833 61.300 0.068 0.000 1.104 962 I CB 1.769 39.837 38.000 0.114 0.000 1.264 962 I HN 0.479 nan 8.210 nan 0.000 0.438 963 Q N 3.098 122.913 119.800 0.024 0.000 2.226 963 Q HA 0.716 5.056 4.340 -0.000 0.000 0.171 963 Q C 0.539 176.535 176.000 -0.006 0.000 1.077 963 Q CA 0.782 56.587 55.803 0.004 0.000 1.135 963 Q CB 0.537 29.273 28.738 -0.005 0.000 1.413 963 Q HN 0.886 nan 8.270 nan 0.000 0.589 964 G N 0.634 109.425 108.800 -0.015 0.000 2.880 964 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.617 964 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.617 964 G C -0.430 174.464 174.900 -0.010 0.000 1.493 964 G CA 0.651 45.740 45.100 -0.019 0.000 0.916 964 G HN 1.413 nan 8.290 nan 0.000 0.553 965 D N -1.274 119.120 120.400 -0.010 0.000 3.110 965 D HA -0.058 4.582 4.640 -0.000 0.000 0.214 965 D C 0.319 176.614 176.300 -0.007 0.000 1.112 965 D CA 2.032 56.028 54.000 -0.007 0.000 0.927 965 D CB -1.946 38.852 40.800 -0.003 0.000 1.095 965 D HN 1.932 nan 8.370 nan 0.000 0.429 966 D N 0.000 120.394 120.400 -0.009 0.000 6.856 966 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 966 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 966 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 966 D HN 0.000 nan 8.370 nan 0.000 0.683