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 1fzd_1_G DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ 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 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 651 G C 0.000 174.689 174.900 -0.352 0.000 0.946 651 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 652 G N 0.232 108.917 108.800 -0.192 0.000 2.402 652 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.241 652 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.241 652 G C -0.222 174.473 174.900 -0.342 0.000 0.871 652 G CA 0.440 45.408 45.100 -0.219 0.000 1.232 652 G HN 0.661 nan 8.290 nan 0.000 0.369 653 W N 1.122 122.403 121.300 -0.032 0.000 2.761 653 W HA 0.636 5.296 4.660 -0.000 0.000 0.340 653 W C -0.067 176.438 176.519 -0.022 0.000 1.072 653 W CA -1.313 56.014 57.345 -0.029 0.000 1.215 653 W CB 1.761 31.201 29.460 -0.033 0.000 1.420 653 W HN 0.484 nan 8.180 nan 0.000 0.519 654 L N 3.946 125.305 121.223 0.226 0.000 2.265 654 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 654 L C -0.692 176.269 176.870 0.153 0.000 1.033 654 L CA -0.672 54.248 54.840 0.134 0.000 0.814 654 L CB 0.189 42.282 42.059 0.056 0.000 1.203 654 L HN 0.270 nan 8.230 nan 0.000 0.423 655 L N 6.253 127.567 121.223 0.152 0.000 2.455 655 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 655 L C 0.923 177.949 176.870 0.259 0.000 1.174 655 L CA 0.878 55.834 54.840 0.193 0.000 0.869 655 L CB 0.664 42.861 42.059 0.229 0.000 1.130 655 L HN 0.777 nan 8.230 nan 0.000 0.474 656 I N -0.127 120.478 120.570 0.058 0.000 4.288 656 I HA 0.346 4.516 4.170 -0.000 0.000 0.331 656 I C 0.167 175.864 176.117 -0.700 0.000 1.322 656 I CA -0.025 61.134 61.300 -0.235 0.000 1.149 656 I CB 0.488 38.327 38.000 -0.268 0.000 1.112 656 I HN 0.534 nan 8.210 nan 0.000 0.403 657 Q N 2.033 121.568 119.800 -0.442 0.000 2.438 657 Q HA 0.419 4.758 4.340 -0.000 0.000 0.272 657 Q C -2.019 173.972 176.000 -0.015 0.000 0.994 657 Q CA -0.289 55.295 55.803 -0.365 0.000 0.887 657 Q CB 2.847 31.617 28.738 0.054 0.000 1.432 657 Q HN 0.519 nan 8.270 nan 0.000 0.392 658 Q N 2.816 122.696 119.800 0.134 0.000 2.320 658 Q HA 0.565 4.905 4.340 -0.000 0.000 0.272 658 Q C -1.494 174.626 176.000 0.200 0.000 1.023 658 Q CA -0.561 55.363 55.803 0.201 0.000 0.855 658 Q CB 1.724 30.640 28.738 0.295 0.000 1.367 658 Q HN 0.651 nan 8.270 nan 0.000 0.406 659 R N 3.097 123.659 120.500 0.104 0.000 2.807 659 R HA 0.596 4.935 4.340 -0.000 0.000 0.276 659 R C -0.394 175.949 176.300 0.072 0.000 0.979 659 R CA -0.774 55.377 56.100 0.085 0.000 0.928 659 R CB 1.559 31.873 30.300 0.024 0.000 1.191 659 R HN 0.875 nan 8.270 nan 0.000 0.471 660 M N -1.783 117.831 119.600 0.023 0.000 2.309 660 M HA 0.199 4.679 4.480 -0.000 0.000 0.438 660 M C -0.196 176.044 176.300 -0.101 0.000 1.004 660 M CA 0.028 55.332 55.300 0.006 0.000 1.024 660 M CB 0.193 32.794 32.600 0.001 0.000 2.095 660 M HN 0.581 nan 8.290 nan 0.000 0.701 661 D N -0.539 119.652 120.400 -0.349 0.000 2.475 661 D HA 0.307 4.947 4.640 -0.000 0.000 0.306 661 D C 1.235 177.030 176.300 -0.842 0.000 1.304 661 D CA 0.682 54.419 54.000 -0.440 0.000 0.862 661 D CB -0.127 40.593 40.800 -0.134 0.000 1.306 661 D HN 0.522 nan 8.370 nan 0.000 0.494 662 G N 0.974 109.166 108.800 -1.014 0.000 2.168 662 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.263 662 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.263 662 G C 1.203 176.000 174.900 -0.171 0.000 0.977 662 G CA 1.293 46.010 45.100 -0.638 0.000 0.659 662 G HN 0.937 nan 8.290 nan 0.000 0.533 663 S N -1.175 114.458 115.700 -0.111 0.000 2.447 663 S HA 0.254 4.724 4.470 -0.000 0.000 0.233 663 S C 1.204 175.830 174.600 0.043 0.000 1.006 663 S CA 0.665 58.855 58.200 -0.016 0.000 0.957 663 S CB 0.288 63.483 63.200 -0.008 0.000 0.773 663 S HN 0.693 nan 8.310 nan 0.000 0.507 664 L N 2.610 123.899 121.223 0.109 0.000 2.312 664 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 664 L C -0.393 176.585 176.870 0.180 0.000 1.070 664 L CA -0.515 54.411 54.840 0.143 0.000 0.805 664 L CB 1.042 43.233 42.059 0.221 0.000 1.174 664 L HN 0.203 nan 8.230 nan 0.000 0.434 665 N N 3.239 121.970 118.700 0.052 0.000 2.401 665 N HA 0.069 4.809 4.740 -0.000 0.000 0.255 665 N C 0.109 175.591 175.510 -0.046 0.000 1.110 665 N CA 0.180 53.256 53.050 0.042 0.000 0.949 665 N CB 0.370 38.840 38.487 -0.029 0.000 1.110 665 N HN 0.384 nan 8.380 nan 0.000 0.490 666 F N 1.137 121.137 119.950 0.084 0.000 2.765 666 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 666 F C 1.163 177.075 175.800 0.187 0.000 1.111 666 F CA -0.163 57.939 58.000 0.169 0.000 1.359 666 F CB 0.010 39.164 39.000 0.257 0.000 1.097 666 F HN 0.453 nan 8.300 nan 0.000 0.577 667 N N 2.226 121.072 118.700 0.242 0.000 2.739 667 N HA 0.078 4.818 4.740 -0.000 0.000 0.266 667 N C -0.467 175.217 175.510 0.291 0.000 1.168 667 N CA 0.172 53.394 53.050 0.286 0.000 1.055 667 N CB -0.122 38.488 38.487 0.204 0.000 1.393 667 N HN 0.089 nan 8.380 nan 0.000 0.514 668 R N -0.131 120.558 120.500 0.315 0.000 2.905 668 R HA 0.439 4.779 4.340 -0.000 0.000 0.260 668 R C 0.304 176.675 176.300 0.118 0.000 1.086 668 R CA -0.702 55.488 56.100 0.149 0.000 0.978 668 R CB -0.195 29.869 30.300 -0.394 0.000 1.215 668 R HN 0.379 nan 8.270 nan 0.000 0.480 669 T N -2.901 111.629 114.554 -0.041 0.000 2.754 669 T HA 0.031 4.380 4.350 -0.000 0.000 0.286 669 T C 1.151 175.939 174.700 0.147 0.000 0.997 669 T CA -0.727 61.274 62.100 -0.164 0.000 0.982 669 T CB 1.008 69.840 68.868 -0.060 0.000 1.027 669 T HN 0.677 nan 8.240 nan 0.000 0.529 670 W N 0.694 121.975 121.300 -0.032 0.000 2.317 670 W HA -0.218 4.442 4.660 -0.000 0.000 0.318 670 W C 2.225 178.845 176.519 0.169 0.000 1.227 670 W CA 1.748 59.163 57.345 0.116 0.000 1.269 670 W CB -0.347 29.158 29.460 0.075 0.000 1.155 670 W HN 0.752 nan 8.180 nan 0.000 0.484 671 Q N 0.220 120.173 119.800 0.255 0.000 2.077 671 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 671 Q C 1.703 177.744 176.000 0.069 0.000 0.989 671 Q CA 2.424 58.310 55.803 0.139 0.000 0.853 671 Q CB -0.529 28.291 28.738 0.137 0.000 0.907 671 Q HN 0.260 nan 8.270 nan 0.000 0.418 672 D N -0.897 119.535 120.400 0.054 0.000 2.117 672 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 672 D C 1.657 178.036 176.300 0.131 0.000 0.987 672 D CA 1.095 55.106 54.000 0.018 0.000 0.829 672 D CB -0.330 40.339 40.800 -0.219 0.000 0.961 672 D HN 0.291 nan 8.370 nan 0.000 0.460 673 Y N 0.727 121.088 120.300 0.102 0.000 2.293 673 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 673 Y C 2.304 178.150 175.900 -0.090 0.000 1.137 673 Y CA 1.065 59.183 58.100 0.031 0.000 1.202 673 Y CB -0.021 38.350 38.460 -0.149 0.000 0.990 673 Y HN -0.094 nan 8.280 nan 0.000 0.537 674 K N 0.984 121.326 120.400 -0.097 0.000 2.062 674 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 674 K C 1.907 178.480 176.600 -0.045 0.000 1.051 674 K CA 1.376 57.540 56.287 -0.205 0.000 0.941 674 K CB 0.002 32.383 32.500 -0.198 0.000 0.719 674 K HN 0.314 nan 8.250 nan 0.000 0.440 675 R N -0.418 120.101 120.500 0.033 0.000 2.290 675 R HA 0.252 4.592 4.340 -0.000 0.000 0.197 675 R C 0.218 176.555 176.300 0.063 0.000 0.913 675 R CA 0.379 56.505 56.100 0.043 0.000 1.040 675 R CB 0.409 30.737 30.300 0.047 0.000 0.992 675 R HN 0.215 nan 8.270 nan 0.000 0.500 676 G N 1.288 110.164 108.800 0.126 0.000 2.663 676 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 676 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 676 G C -0.677 174.306 174.900 0.139 0.000 1.246 676 G CA -0.451 44.695 45.100 0.078 0.000 0.795 676 G HN 0.382 nan 8.290 nan 0.000 0.627 677 F N -1.577 118.405 119.950 0.054 0.000 2.741 677 F HA 0.886 5.413 4.527 -0.000 0.000 0.311 677 F C 0.665 176.492 175.800 0.045 0.000 1.149 677 F CA -0.060 57.931 58.000 -0.015 0.000 0.930 677 F CB 0.988 39.899 39.000 -0.148 0.000 1.312 677 F HN 2.537 nan 8.300 nan 0.000 0.450 678 G N 0.896 109.851 108.800 0.258 0.000 2.582 678 G HA2 0.507 4.466 3.960 -0.000 0.000 0.222 678 G HA3 0.507 4.466 3.960 -0.000 0.000 0.222 678 G C -0.878 174.108 174.900 0.143 0.000 1.311 678 G CA -0.148 45.075 45.100 0.206 0.000 0.915 678 G HN 2.676 nan 8.290 nan 0.000 0.528 679 S N -1.379 114.390 115.700 0.115 0.000 2.542 679 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 679 S C -1.111 173.440 174.600 -0.081 0.000 1.148 679 S CA -0.599 57.601 58.200 0.001 0.000 0.886 679 S CB 1.769 64.977 63.200 0.013 0.000 1.109 679 S HN 1.356 nan 8.310 nan 0.000 0.458 680 L N 3.389 124.488 121.223 -0.207 0.000 2.346 680 L HA 0.553 4.892 4.340 -0.000 0.000 0.276 680 L C -0.033 176.752 176.870 -0.142 0.000 1.006 680 L CA -0.849 53.847 54.840 -0.240 0.000 0.817 680 L CB 1.886 43.660 42.059 -0.474 0.000 1.272 680 L HN 0.997 nan 8.230 nan 0.000 0.421 681 N N 0.652 119.295 118.700 -0.094 0.000 2.418 681 N HA -0.008 4.732 4.740 -0.000 0.000 0.283 681 N C 0.361 175.830 175.510 -0.068 0.000 1.267 681 N CA -0.334 52.677 53.050 -0.065 0.000 0.975 681 N CB 0.229 38.693 38.487 -0.040 0.000 1.167 681 N HN 0.661 nan 8.380 nan 0.000 0.581 682 D N -1.800 118.570 120.400 -0.049 0.000 2.310 682 D HA -0.150 4.489 4.640 -0.000 0.000 0.212 682 D C 0.658 176.935 176.300 -0.038 0.000 0.965 682 D CA 1.073 55.048 54.000 -0.043 0.000 0.879 682 D CB -0.083 40.699 40.800 -0.031 0.000 0.921 682 D HN 0.696 nan 8.370 nan 0.000 0.510 683 E N -0.797 119.382 120.200 -0.035 0.000 2.465 683 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 683 E C 1.090 177.671 176.600 -0.032 0.000 1.053 683 E CA 0.233 56.617 56.400 -0.027 0.000 0.869 683 E CB 0.161 29.849 29.700 -0.020 0.000 0.977 683 E HN 0.483 nan 8.360 nan 0.000 0.483 684 G N 2.576 111.346 108.800 -0.050 0.000 2.143 684 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 684 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 684 G C -0.041 174.834 174.900 -0.042 0.000 0.991 684 G CA 0.698 45.765 45.100 -0.056 0.000 0.689 684 G HN 0.457 nan 8.290 nan 0.000 0.522 685 E N -0.423 119.755 120.200 -0.038 0.000 2.202 685 E HA 0.729 5.079 4.350 -0.000 0.000 0.272 685 E C 0.413 177.003 176.600 -0.016 0.000 0.951 685 E CA -0.516 55.875 56.400 -0.015 0.000 0.813 685 E CB 2.254 31.948 29.700 -0.009 0.000 1.151 685 E HN 1.580 nan 8.360 nan 0.000 0.398 686 G N 1.547 110.360 108.800 0.022 0.000 2.359 686 G HA2 0.029 3.989 3.960 -0.000 0.000 0.303 686 G HA3 0.029 3.989 3.960 -0.000 0.000 0.303 686 G C -1.567 173.417 174.900 0.140 0.000 1.293 686 G CA -0.945 44.184 45.100 0.049 0.000 0.964 686 G HN 0.555 nan 8.290 nan 0.000 0.531 687 E N -0.508 119.815 120.200 0.205 0.000 2.199 687 E HA 0.718 5.068 4.350 -0.000 0.000 0.269 687 E C -0.805 176.077 176.600 0.470 0.000 0.899 687 E CA -0.656 55.951 56.400 0.345 0.000 0.772 687 E CB 2.405 32.305 29.700 0.333 0.000 1.155 687 E HN 0.914 nan 8.360 nan 0.000 0.408 688 F N 0.127 120.213 119.950 0.227 0.000 2.926 688 F HA 0.567 5.093 4.527 -0.000 0.000 0.321 688 F C -2.294 173.554 175.800 0.080 0.000 1.168 688 F CA -1.401 56.630 58.000 0.052 0.000 0.890 688 F CB 1.153 40.142 39.000 -0.019 0.000 1.357 688 F HN 0.551 nan 8.300 nan 0.000 0.468 689 W N 4.391 125.159 121.300 -0.888 0.000 2.900 689 W HA 0.436 5.095 4.660 -0.000 0.000 0.336 689 W C -0.263 175.840 176.519 -0.693 0.000 1.064 689 W CA -0.906 55.863 57.345 -0.959 0.000 1.237 689 W CB 2.274 31.010 29.460 -1.205 0.000 1.391 689 W HN 0.913 nan 8.180 nan 0.000 0.468 690 L N 5.242 125.790 121.223 -1.126 0.000 2.012 690 L HA 0.172 4.512 4.340 -0.000 0.000 0.210 690 L C 0.870 177.558 176.870 -0.302 0.000 1.073 690 L CA 2.959 57.520 54.840 -0.465 0.000 0.748 690 L CB -0.689 41.111 42.059 -0.431 0.000 0.891 690 L HN 0.705 nan 8.230 nan 0.000 0.431 691 G N -1.728 106.749 108.800 -0.538 0.000 2.931 691 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.675 691 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.675 691 G C -0.108 174.673 174.900 -0.199 0.000 1.339 691 G CA -0.112 44.899 45.100 -0.148 0.000 0.866 691 G HN 0.141 nan 8.290 nan 0.000 0.616 692 N N 0.763 119.307 118.700 -0.260 0.000 2.244 692 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 692 N C 1.565 176.846 175.510 -0.381 0.000 1.016 692 N CA 1.320 54.018 53.050 -0.588 0.000 0.866 692 N CB 0.027 37.590 38.487 -1.540 0.000 0.980 692 N HN 0.615 nan 8.380 nan 0.000 0.430 693 D N -0.118 120.196 120.400 -0.144 0.000 2.117 693 D HA -0.143 4.496 4.640 -0.000 0.000 0.197 693 D C 1.734 178.143 176.300 0.182 0.000 0.987 693 D CA 0.692 54.777 54.000 0.141 0.000 0.829 693 D CB -0.285 40.613 40.800 0.164 0.000 0.961 693 D HN 0.215 nan 8.370 nan 0.000 0.460 694 Y N 1.111 121.385 120.300 -0.044 0.000 2.200 694 Y HA -0.116 4.433 4.550 -0.000 0.000 0.290 694 Y C 2.085 177.947 175.900 -0.063 0.000 1.137 694 Y CA 0.612 58.682 58.100 -0.050 0.000 1.163 694 Y CB -0.644 37.776 38.460 -0.067 0.000 0.988 694 Y HN -0.076 nan 8.280 nan 0.000 0.518 695 L N -0.126 121.047 121.223 -0.083 0.000 2.083 695 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 695 L C 2.437 179.260 176.870 -0.078 0.000 1.083 695 L CA 2.336 57.079 54.840 -0.162 0.000 0.752 695 L CB -1.074 40.882 42.059 -0.171 0.000 0.899 695 L HN 0.382 nan 8.230 nan 0.000 0.433 696 H N -1.306 117.726 119.070 -0.063 0.000 2.321 696 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 696 H C 1.972 177.287 175.328 -0.022 0.000 1.087 696 H CA 1.995 58.036 56.048 -0.010 0.000 1.319 696 H CB -0.236 29.598 29.762 0.119 0.000 1.379 696 H HN 0.234 nan 8.280 nan 0.000 0.501 697 L N 0.223 121.286 121.223 -0.265 0.000 2.079 697 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 697 L C 2.436 179.179 176.870 -0.213 0.000 1.081 697 L CA 1.361 56.048 54.840 -0.254 0.000 0.752 697 L CB -0.906 41.142 42.059 -0.018 0.000 0.896 697 L HN 0.390 nan 8.230 nan 0.000 0.433 698 L N -2.103 118.986 121.223 -0.223 0.000 2.313 698 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 698 L C 1.820 178.592 176.870 -0.163 0.000 1.119 698 L CA 0.859 55.567 54.840 -0.220 0.000 0.809 698 L CB -0.333 41.533 42.059 -0.322 0.000 0.933 698 L HN 0.164 nan 8.230 nan 0.000 0.449 699 T N -1.886 112.563 114.554 -0.175 0.000 3.054 699 T HA -0.001 4.349 4.350 -0.000 0.000 0.255 699 T C 1.566 176.176 174.700 -0.150 0.000 1.035 699 T CA -0.003 62.002 62.100 -0.157 0.000 0.941 699 T CB 0.412 69.147 68.868 -0.221 0.000 1.026 699 T HN 0.212 nan 8.240 nan 0.000 0.533 700 Q N 1.053 120.743 119.800 -0.184 0.000 2.062 700 Q HA -0.126 4.213 4.340 -0.000 0.000 0.209 700 Q C 1.518 177.467 176.000 -0.085 0.000 0.996 700 Q CA 1.708 57.417 55.803 -0.158 0.000 0.859 700 Q CB 0.045 28.657 28.738 -0.211 0.000 0.920 700 Q HN 0.217 nan 8.270 nan 0.000 0.415 701 R N -0.682 119.769 120.500 -0.082 0.000 2.363 701 R HA 0.214 4.554 4.340 -0.000 0.000 0.236 701 R C -0.301 175.963 176.300 -0.061 0.000 0.966 701 R CA 0.511 56.576 56.100 -0.060 0.000 1.100 701 R CB 0.733 30.998 30.300 -0.057 0.000 1.125 701 R HN 0.376 nan 8.270 nan 0.000 0.514 702 G N -0.377 108.382 108.800 -0.067 0.000 2.712 702 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.686 702 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.686 702 G C -0.552 174.314 174.900 -0.058 0.000 1.181 702 G CA -0.424 44.640 45.100 -0.061 0.000 0.762 702 G HN 0.350 nan 8.290 nan 0.000 0.641 703 S N -1.389 114.304 115.700 -0.013 0.000 2.636 703 S HA 0.808 5.278 4.470 -0.000 0.000 0.268 703 S C -0.994 173.674 174.600 0.115 0.000 1.159 703 S CA -0.175 58.043 58.200 0.030 0.000 0.815 703 S CB 1.951 65.195 63.200 0.074 0.000 1.130 703 S HN 1.907 nan 8.310 nan 0.000 0.471 704 V N 1.777 121.776 119.914 0.141 0.000 2.398 704 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 704 V C -0.571 175.737 176.094 0.357 0.000 1.026 704 V CA -0.633 61.820 62.300 0.255 0.000 0.868 704 V CB 1.110 33.059 31.823 0.211 0.000 0.982 704 V HN 0.846 nan 8.190 nan 0.000 0.443 705 L N 5.866 127.260 121.223 0.285 0.000 2.295 705 L HA 0.638 4.978 4.340 -0.000 0.000 0.285 705 L C -0.117 176.806 176.870 0.088 0.000 1.035 705 L CA -0.030 54.849 54.840 0.065 0.000 0.806 705 L CB 1.151 42.985 42.059 -0.376 0.000 1.214 705 L HN 0.703 nan 8.230 nan 0.000 0.426 706 R N 4.329 124.766 120.500 -0.105 0.000 2.393 706 R HA 0.645 4.984 4.340 -0.000 0.000 0.315 706 R C -1.801 174.347 176.300 -0.254 0.000 0.952 706 R CA -0.649 55.272 56.100 -0.299 0.000 0.842 706 R CB 1.491 31.264 30.300 -0.880 0.000 1.163 706 R HN 0.590 nan 8.270 nan 0.000 0.450 707 V N 4.472 124.288 119.914 -0.163 0.000 2.394 707 V HA 0.283 4.403 4.120 -0.000 0.000 0.282 707 V C -0.275 175.660 176.094 -0.265 0.000 1.031 707 V CA -0.422 61.752 62.300 -0.210 0.000 0.881 707 V CB 1.544 33.202 31.823 -0.274 0.000 0.982 707 V HN 0.809 nan 8.190 nan 0.000 0.451 708 E N 4.985 125.035 120.200 -0.250 0.000 2.187 708 E HA 0.696 5.046 4.350 -0.000 0.000 0.268 708 E C -1.341 175.112 176.600 -0.246 0.000 0.896 708 E CA -0.549 55.709 56.400 -0.238 0.000 0.766 708 E CB 2.246 31.822 29.700 -0.207 0.000 1.142 708 E HN 0.506 nan 8.360 nan 0.000 0.408 709 L N 2.105 123.148 121.223 -0.299 0.000 2.381 709 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 709 L C -0.428 176.340 176.870 -0.170 0.000 0.997 709 L CA -0.613 54.062 54.840 -0.275 0.000 0.818 709 L CB 2.082 43.845 42.059 -0.494 0.000 1.310 709 L HN 0.463 nan 8.230 nan 0.000 0.416 710 E N 1.898 122.088 120.200 -0.017 0.000 2.274 710 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 710 E C -1.700 174.965 176.600 0.108 0.000 0.891 710 E CA -0.608 55.814 56.400 0.036 0.000 0.784 710 E CB 2.341 32.014 29.700 -0.044 0.000 1.225 710 E HN 0.699 nan 8.360 nan 0.000 0.412 711 D N 1.337 121.870 120.400 0.222 0.000 2.506 711 D HA 0.103 4.743 4.640 -0.000 0.000 0.272 711 D C 0.397 176.816 176.300 0.199 0.000 1.214 711 D CA -0.450 53.745 54.000 0.325 0.000 1.067 711 D CB 0.319 41.292 40.800 0.288 0.000 1.117 711 D HN 0.424 nan 8.370 nan 0.000 0.578 712 W N -0.873 120.614 121.300 0.312 0.000 3.377 712 W HA 0.444 5.104 4.660 -0.000 0.000 0.277 712 W C 1.266 177.875 176.519 0.150 0.000 1.311 712 W CA 0.131 57.585 57.345 0.181 0.000 1.703 712 W CB -0.207 29.316 29.460 0.106 0.000 1.095 712 W HN 0.560 nan 8.180 nan 0.000 0.715 713 A N -0.882 122.120 122.820 0.304 0.000 2.419 713 A HA 0.594 4.914 4.320 -0.000 0.000 0.233 713 A C 1.755 179.417 177.584 0.130 0.000 1.217 713 A CA 0.609 52.764 52.037 0.197 0.000 0.944 713 A CB -0.011 19.085 19.000 0.160 0.000 1.025 713 A HN 0.451 nan 8.150 nan 0.000 0.524 714 G N -0.251 108.617 108.800 0.114 0.000 2.184 714 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.206 714 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.206 714 G C -0.203 174.748 174.900 0.086 0.000 0.995 714 G CA -0.081 45.065 45.100 0.077 0.000 0.651 714 G HN 0.394 nan 8.290 nan 0.000 0.511 715 N N 1.320 120.096 118.700 0.127 0.000 2.518 715 N HA 0.437 5.177 4.740 -0.000 0.000 0.266 715 N C -0.101 175.517 175.510 0.181 0.000 1.196 715 N CA 0.561 53.711 53.050 0.166 0.000 0.947 715 N CB 1.061 39.672 38.487 0.207 0.000 1.098 715 N HN 0.579 nan 8.380 nan 0.000 0.450 716 E N 0.046 120.302 120.200 0.095 0.000 2.248 716 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 716 E C -1.077 175.430 176.600 -0.156 0.000 0.877 716 E CA -0.802 55.580 56.400 -0.030 0.000 0.759 716 E CB 1.906 31.585 29.700 -0.036 0.000 1.182 716 E HN 0.656 nan 8.360 nan 0.000 0.418 717 A N 2.149 124.721 122.820 -0.414 0.000 2.532 717 A HA 0.812 5.131 4.320 -0.000 0.000 0.290 717 A C -1.846 175.538 177.584 -0.333 0.000 1.143 717 A CA -0.655 51.096 52.037 -0.475 0.000 0.728 717 A CB 0.979 19.366 19.000 -1.021 0.000 1.317 717 A HN 0.620 nan 8.150 nan 0.000 0.414 718 Y N -2.078 117.990 120.300 -0.387 0.000 2.625 718 Y HA 0.849 5.399 4.550 -0.000 0.000 0.338 718 Y C -0.618 175.112 175.900 -0.284 0.000 1.123 718 Y CA -1.007 56.877 58.100 -0.361 0.000 1.046 718 Y CB 1.249 39.530 38.460 -0.298 0.000 1.299 718 Y HN 1.352 nan 8.280 nan 0.000 0.464 719 A N 1.937 124.565 122.820 -0.320 0.000 2.398 719 A HA 0.710 5.030 4.320 -0.000 0.000 0.301 719 A C -1.526 176.004 177.584 -0.091 0.000 1.041 719 A CA -0.796 51.095 52.037 -0.244 0.000 0.711 719 A CB 1.480 20.551 19.000 0.118 0.000 1.240 719 A HN 0.793 nan 8.150 nan 0.000 0.420 720 E N 0.672 120.724 120.200 -0.247 0.000 2.222 720 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 720 E C -1.808 174.643 176.600 -0.248 0.000 0.884 720 E CA -0.349 56.000 56.400 -0.085 0.000 0.764 720 E CB 2.133 31.862 29.700 0.049 0.000 1.169 720 E HN 0.619 nan 8.360 nan 0.000 0.413 721 Y N -0.576 119.793 120.300 0.115 0.000 2.615 721 Y HA 0.277 4.827 4.550 -0.000 0.000 0.341 721 Y C -0.188 175.889 175.900 0.295 0.000 1.089 721 Y CA -0.916 57.283 58.100 0.164 0.000 1.049 721 Y CB 1.406 39.965 38.460 0.166 0.000 1.296 721 Y HN 0.474 nan 8.280 nan 0.000 0.470 722 H N 1.202 120.458 119.070 0.311 0.000 2.610 722 H HA 0.384 4.940 4.556 -0.000 0.000 0.336 722 H C -1.380 174.131 175.328 0.306 0.000 1.087 722 H CA -0.310 55.882 56.048 0.240 0.000 1.405 722 H CB 1.145 31.000 29.762 0.156 0.000 1.460 722 H HN 0.467 nan 8.280 nan 0.000 0.538 723 F N 2.817 122.866 119.950 0.166 0.000 2.601 723 F HA 0.520 5.047 4.527 -0.000 0.000 0.309 723 F C -1.350 174.455 175.800 0.009 0.000 1.089 723 F CA -0.922 57.108 58.000 0.050 0.000 0.940 723 F CB 1.740 40.764 39.000 0.040 0.000 1.273 723 F HN 0.485 nan 8.300 nan 0.000 0.450 724 R N 3.969 124.155 120.500 -0.523 0.000 2.594 724 R HA 0.727 5.067 4.340 -0.000 0.000 0.265 724 R C -2.419 173.509 176.300 -0.620 0.000 1.070 724 R CA -0.704 55.072 56.100 -0.540 0.000 0.909 724 R CB 2.169 32.352 30.300 -0.194 0.000 1.243 724 R HN 0.588 nan 8.270 nan 0.000 0.455 725 V N 2.664 122.310 119.914 -0.447 0.000 2.459 725 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 725 V C 0.779 176.920 176.094 0.078 0.000 1.029 725 V CA -0.415 61.793 62.300 -0.153 0.000 0.874 725 V CB 1.633 33.414 31.823 -0.070 0.000 0.985 725 V HN 0.936 nan 8.190 nan 0.000 0.438 726 G N 2.666 111.504 108.800 0.062 0.000 2.588 726 G HA2 0.468 4.428 3.960 -0.000 0.000 0.281 726 G HA3 0.468 4.428 3.960 -0.000 0.000 0.281 726 G C 0.379 175.056 174.900 -0.372 0.000 1.236 726 G CA 0.102 45.164 45.100 -0.063 0.000 0.969 726 G HN 0.920 nan 8.290 nan 0.000 0.504 727 S N -1.331 113.945 115.700 -0.707 0.000 2.606 727 S HA 0.062 4.532 4.470 -0.000 0.000 0.257 727 S C 1.247 175.537 174.600 -0.517 0.000 1.327 727 S CA 0.454 58.220 58.200 -0.722 0.000 0.984 727 S CB 1.210 64.172 63.200 -0.397 0.000 0.941 727 S HN 0.764 nan 8.310 nan 0.000 0.576 728 E N 0.729 120.611 120.200 -0.529 0.000 2.077 728 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 728 E C 2.133 178.542 176.600 -0.319 0.000 0.989 728 E CA 1.113 57.068 56.400 -0.742 0.000 0.800 728 E CB -0.593 28.976 29.700 -0.219 0.000 0.746 728 E HN 0.828 nan 8.360 nan 0.000 0.452 729 A N 0.661 123.373 122.820 -0.179 0.000 2.178 729 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 729 A C 1.291 178.821 177.584 -0.091 0.000 1.157 729 A CA 1.344 53.324 52.037 -0.095 0.000 0.689 729 A CB -0.265 18.701 19.000 -0.056 0.000 0.787 729 A HN 0.313 nan 8.150 nan 0.000 0.465 730 E N -1.400 118.721 120.200 -0.130 0.000 2.558 730 E HA 0.371 4.721 4.350 -0.000 0.000 0.205 730 E C 0.771 177.369 176.600 -0.003 0.000 1.006 730 E CA 0.122 56.487 56.400 -0.058 0.000 0.961 730 E CB 0.180 29.853 29.700 -0.046 0.000 1.044 730 E HN 0.562 nan 8.360 nan 0.000 0.465 731 G N 1.429 110.212 108.800 -0.029 0.000 2.221 731 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.265 731 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.265 731 G C -0.043 175.053 174.900 0.326 0.000 1.041 731 G CA 0.252 45.457 45.100 0.176 0.000 0.807 731 G HN 0.362 nan 8.290 nan 0.000 0.502 732 Y N -3.208 117.231 120.300 0.231 0.000 3.396 732 Y HA -0.172 4.378 4.550 -0.000 0.000 0.214 732 Y C 1.746 177.854 175.900 0.345 0.000 1.203 732 Y CA 0.769 58.983 58.100 0.189 0.000 1.401 732 Y CB -2.159 36.359 38.460 0.098 0.000 1.409 732 Y HN 1.604 nan 8.280 nan 0.000 0.594 733 A N 0.189 123.199 122.820 0.318 0.000 2.555 733 A HA 0.357 4.676 4.320 -0.000 0.000 0.233 733 A C 0.180 177.827 177.584 0.106 0.000 1.060 733 A CA -0.070 52.127 52.037 0.266 0.000 0.759 733 A CB 0.293 19.373 19.000 0.134 0.000 0.995 733 A HN 0.521 nan 8.150 nan 0.000 0.506 734 L N 2.107 123.264 121.223 -0.110 0.000 2.275 734 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 734 L C -0.382 176.340 176.870 -0.246 0.000 1.046 734 L CA 0.088 54.654 54.840 -0.457 0.000 0.805 734 L CB 1.303 42.715 42.059 -1.079 0.000 1.193 734 L HN 0.714 nan 8.230 nan 0.000 0.426 735 Q N 6.546 126.217 119.800 -0.214 0.000 2.339 735 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 735 Q C -0.892 175.084 176.000 -0.040 0.000 1.027 735 Q CA -0.735 55.007 55.803 -0.101 0.000 0.759 735 Q CB 1.913 30.617 28.738 -0.056 0.000 1.244 735 Q HN 0.525 nan 8.270 nan 0.000 0.464 736 V N -0.731 119.179 119.914 -0.006 0.000 3.001 736 V HA 0.983 5.103 4.120 -0.000 0.000 0.314 736 V C -0.255 175.925 176.094 0.144 0.000 1.099 736 V CA -0.606 61.746 62.300 0.086 0.000 0.989 736 V CB 1.889 33.670 31.823 -0.070 0.000 1.040 736 V HN 0.972 nan 8.190 nan 0.000 0.434 737 S N 0.179 116.026 115.700 0.245 0.000 2.655 737 S HA 0.621 5.091 4.470 -0.000 0.000 0.266 737 S C -0.238 174.432 174.600 0.116 0.000 1.149 737 S CA -0.158 58.146 58.200 0.172 0.000 0.818 737 S CB 0.934 64.184 63.200 0.085 0.000 1.130 737 S HN 2.480 nan 8.310 nan 0.000 0.476 738 S N -0.643 115.045 115.700 -0.020 0.000 3.628 738 S HA -0.212 4.258 4.470 -0.000 0.000 0.373 738 S C -0.144 174.394 174.600 -0.104 0.000 0.968 738 S CA 0.797 58.910 58.200 -0.144 0.000 1.215 738 S CB -2.586 60.312 63.200 -0.503 0.000 0.912 738 S HN 1.520 nan 8.310 nan 0.000 0.495 739 Y N 1.856 122.076 120.300 -0.133 0.000 2.861 739 Y HA 0.285 4.835 4.550 -0.000 0.000 0.344 739 Y C 0.442 176.172 175.900 -0.283 0.000 1.272 739 Y CA 1.049 58.918 58.100 -0.385 0.000 1.502 739 Y CB 0.423 38.733 38.460 -0.249 0.000 1.333 739 Y HN 0.613 nan 8.280 nan 0.000 0.634 740 E N 3.270 122.533 120.200 -1.562 0.000 2.388 740 E HA 0.534 4.883 4.350 -0.000 0.000 0.282 740 E C -0.791 175.016 176.600 -1.321 0.000 1.026 740 E CA -0.073 55.607 56.400 -1.200 0.000 0.820 740 E CB 1.356 30.773 29.700 -0.471 0.000 1.226 740 E HN 1.145 nan 8.360 nan 0.000 0.432 741 G N 0.736 108.997 108.800 -0.898 0.000 2.293 741 G HA2 -0.071 3.888 3.960 -0.000 0.000 0.282 741 G HA3 -0.071 3.888 3.960 -0.000 0.000 0.282 741 G C -0.065 174.502 174.900 -0.555 0.000 1.299 741 G CA 0.101 44.651 45.100 -0.917 0.000 1.018 741 G HN 0.437 nan 8.290 nan 0.000 0.478 742 T N 0.091 114.226 114.554 -0.699 0.000 2.955 742 T HA 0.462 4.812 4.350 -0.000 0.000 0.251 742 T C 2.203 176.808 174.700 -0.159 0.000 1.002 742 T CA 1.722 63.630 62.100 -0.321 0.000 0.970 742 T CB -0.009 68.642 68.868 -0.362 0.000 1.091 742 T HN 1.319 nan 8.240 nan 0.000 0.495 743 A N 0.638 123.342 122.820 -0.193 0.000 2.132 743 A HA 0.617 4.937 4.320 -0.000 0.000 0.213 743 A C 1.261 178.998 177.584 0.256 0.000 1.154 743 A CA 0.821 52.786 52.037 -0.120 0.000 0.753 743 A CB -0.491 18.237 19.000 -0.453 0.000 0.826 743 A HN 0.818 nan 8.150 nan 0.000 0.469 744 G N -0.793 108.172 108.800 0.276 0.000 2.663 744 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 744 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 744 G C -0.880 174.044 174.900 0.040 0.000 1.246 744 G CA -0.147 45.049 45.100 0.160 0.000 0.795 744 G HN 0.168 nan 8.290 nan 0.000 0.627 745 D N 1.119 121.243 120.400 -0.460 0.000 2.608 745 D HA 0.506 5.146 4.640 -0.000 0.000 0.224 745 D C 1.548 177.744 176.300 -0.173 0.000 1.123 745 D CA 0.726 54.416 54.000 -0.516 0.000 1.030 745 D CB 0.247 40.573 40.800 -0.791 0.000 1.093 745 D HN 0.851 nan 8.370 nan 0.000 0.497 746 A N 2.898 125.596 122.820 -0.204 0.000 2.014 746 A HA -0.049 4.270 4.320 -0.000 0.000 0.218 746 A C 2.197 179.642 177.584 -0.232 0.000 1.163 746 A CA 0.525 52.286 52.037 -0.460 0.000 0.652 746 A CB -0.131 18.190 19.000 -1.131 0.000 0.808 746 A HN 0.566 nan 8.150 nan 0.000 0.449 747 L N -1.127 120.033 121.223 -0.104 0.000 2.072 747 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 747 L C 2.349 179.222 176.870 0.004 0.000 1.079 747 L CA 1.177 55.987 54.840 -0.050 0.000 0.752 747 L CB -0.455 41.419 42.059 -0.308 0.000 0.906 747 L HN 0.346 nan 8.230 nan 0.000 0.436 748 I N -1.036 119.560 120.570 0.044 0.000 2.364 748 I HA -0.110 4.060 4.170 -0.000 0.000 0.241 748 I C 2.548 178.649 176.117 -0.027 0.000 1.082 748 I CA 0.547 61.863 61.300 0.026 0.000 1.401 748 I CB -0.114 37.943 38.000 0.095 0.000 1.126 748 I HN 0.076 nan 8.210 nan 0.000 0.429 749 E N 1.059 121.228 120.200 -0.053 0.000 2.106 749 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 749 E C 1.325 177.866 176.600 -0.098 0.000 0.984 749 E CA 1.010 57.363 56.400 -0.079 0.000 0.806 749 E CB -0.583 29.060 29.700 -0.096 0.000 0.750 749 E HN 0.515 nan 8.360 nan 0.000 0.458 750 G N 0.478 109.212 108.800 -0.111 0.000 2.499 750 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.232 750 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.232 750 G C -0.221 174.607 174.900 -0.119 0.000 1.251 750 G CA 0.063 45.086 45.100 -0.128 0.000 0.917 750 G HN 0.341 nan 8.290 nan 0.000 0.580 751 S N 0.242 115.877 115.700 -0.108 0.000 2.423 751 S HA 0.481 4.950 4.470 -0.000 0.000 0.317 751 S C 1.824 176.379 174.600 -0.075 0.000 1.065 751 S CA 0.595 58.745 58.200 -0.083 0.000 1.111 751 S CB 0.823 63.983 63.200 -0.067 0.000 0.968 751 S HN 2.166 nan 8.310 nan 0.000 0.474 752 V N 3.296 123.170 119.914 -0.067 0.000 2.317 752 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 752 V C 1.738 177.800 176.094 -0.053 0.000 1.065 752 V CA 1.940 64.203 62.300 -0.061 0.000 1.049 752 V CB -0.766 31.028 31.823 -0.049 0.000 0.651 752 V HN 0.854 nan 8.190 nan 0.000 0.450 753 E N 0.481 120.655 120.200 -0.043 0.000 2.516 753 E HA -0.031 4.318 4.350 -0.000 0.000 0.199 753 E C 1.480 178.063 176.600 -0.028 0.000 1.069 753 E CA 1.009 57.390 56.400 -0.032 0.000 0.876 753 E CB -0.022 29.662 29.700 -0.025 0.000 0.843 753 E HN 0.885 nan 8.360 nan 0.000 0.530 754 E N -0.315 119.861 120.200 -0.039 0.000 2.576 754 E HA 0.221 4.571 4.350 -0.000 0.000 0.214 754 E C 0.594 177.150 176.600 -0.073 0.000 0.859 754 E CA 0.278 56.663 56.400 -0.024 0.000 1.399 754 E CB 1.211 30.905 29.700 -0.009 0.000 1.374 754 E HN 0.123 nan 8.360 nan 0.000 0.718 755 G N 1.850 110.588 108.800 -0.103 0.000 3.019 755 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 755 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 755 G C 0.571 175.353 174.900 -0.196 0.000 1.056 755 G CA -0.257 44.751 45.100 -0.153 0.000 0.774 755 G HN 0.283 nan 8.290 nan 0.000 0.583 756 A N 0.935 123.656 122.820 -0.165 0.000 2.325 756 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 756 A C 1.961 179.427 177.584 -0.196 0.000 1.222 756 A CA 2.183 54.125 52.037 -0.157 0.000 0.718 756 A CB -0.156 18.773 19.000 -0.118 0.000 0.764 756 A HN 0.765 nan 8.150 nan 0.000 0.503 757 E N -1.438 118.563 120.200 -0.331 0.000 2.122 757 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 757 E C 0.413 176.829 176.600 -0.305 0.000 0.977 757 E CA 0.999 57.128 56.400 -0.452 0.000 0.820 757 E CB 0.024 29.219 29.700 -0.841 0.000 0.770 757 E HN 0.816 nan 8.360 nan 0.000 0.462 758 Y N -0.850 119.400 120.300 -0.083 0.000 2.500 758 Y HA 0.137 4.687 4.550 -0.000 0.000 0.246 758 Y C 1.427 177.236 175.900 -0.153 0.000 1.146 758 Y CA 0.282 58.321 58.100 -0.101 0.000 1.230 758 Y CB 0.458 38.858 38.460 -0.100 0.000 1.214 758 Y HN -0.014 nan 8.280 nan 0.000 0.526 759 T N -4.542 109.960 114.554 -0.087 0.000 3.209 759 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 759 T C 0.369 174.856 174.700 -0.355 0.000 0.977 759 T CA -0.138 61.837 62.100 -0.208 0.000 0.922 759 T CB -0.132 68.649 68.868 -0.146 0.000 1.152 759 T HN 0.005 nan 8.240 nan 0.000 0.527 760 S N 0.583 116.125 115.700 -0.262 0.000 2.565 760 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 760 S C 0.726 175.139 174.600 -0.312 0.000 1.326 760 S CA -0.429 57.635 58.200 -0.227 0.000 1.045 760 S CB 0.301 63.430 63.200 -0.118 0.000 0.918 760 S HN 0.460 nan 8.310 nan 0.000 0.505 761 H N 2.472 121.519 119.070 -0.039 0.000 2.648 761 H HA 0.178 4.734 4.556 -0.000 0.000 0.265 761 H C 0.418 175.700 175.328 -0.078 0.000 0.961 761 H CA -0.067 55.964 56.048 -0.029 0.000 1.185 761 H CB -0.106 29.633 29.762 -0.038 0.000 1.449 761 H HN 0.552 nan 8.280 nan 0.000 0.523 762 N N 1.976 120.676 118.700 0.000 0.000 2.458 762 N HA -0.104 4.635 4.740 -0.000 0.000 0.258 762 N C 0.483 175.984 175.510 -0.015 0.000 1.219 762 N CA 0.430 53.457 53.050 -0.038 0.000 0.902 762 N CB 0.133 38.605 38.487 -0.025 0.000 1.076 762 N HN 0.244 nan 8.380 nan 0.000 0.455 763 N N 0.263 118.948 118.700 -0.025 0.000 2.863 763 N HA -0.198 4.542 4.740 -0.000 0.000 0.245 763 N C -0.694 174.852 175.510 0.059 0.000 1.001 763 N CA 0.677 53.733 53.050 0.010 0.000 0.901 763 N CB -0.880 37.618 38.487 0.018 0.000 1.124 763 N HN 0.502 nan 8.380 nan 0.000 0.582 764 M N 1.352 121.004 119.600 0.087 0.000 2.250 764 M HA 0.193 4.673 4.480 -0.000 0.000 0.344 764 M C 1.157 177.640 176.300 0.304 0.000 1.150 764 M CA 0.261 55.671 55.300 0.182 0.000 1.147 764 M CB 0.582 33.317 32.600 0.226 0.000 1.498 764 M HN 0.017 nan 8.290 nan 0.000 0.461 765 Q N 0.277 120.256 119.800 0.299 0.000 2.396 765 Q HA 0.274 4.614 4.340 -0.000 0.000 0.221 765 Q C -1.116 175.162 176.000 0.463 0.000 1.025 765 Q CA -0.204 55.825 55.803 0.376 0.000 0.946 765 Q CB 0.813 29.703 28.738 0.254 0.000 1.224 765 Q HN 0.482 nan 8.270 nan 0.000 0.539 766 F N 0.645 120.784 119.950 0.315 0.000 2.420 766 F HA 0.239 4.766 4.527 -0.000 0.000 0.352 766 F C -0.502 175.447 175.800 0.249 0.000 1.108 766 F CA 0.088 58.105 58.000 0.028 0.000 1.162 766 F CB 0.920 39.851 39.000 -0.114 0.000 1.118 766 F HN 0.254 nan 8.300 nan 0.000 0.510 767 S N 2.781 118.361 115.700 -0.199 0.000 2.536 767 S HA 0.716 5.186 4.470 -0.000 0.000 0.298 767 S C -0.488 174.079 174.600 -0.056 0.000 1.083 767 S CA -0.721 57.524 58.200 0.075 0.000 0.995 767 S CB 1.855 65.172 63.200 0.196 0.000 1.058 767 S HN 0.745 nan 8.310 nan 0.000 0.488 768 T N -0.842 113.776 114.554 0.107 0.000 2.887 768 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 768 T C 1.015 175.741 174.700 0.043 0.000 1.087 768 T CA -0.955 61.169 62.100 0.040 0.000 1.009 768 T CB 0.446 69.344 68.868 0.051 0.000 1.203 768 T HN 0.434 nan 8.240 nan 0.000 0.518 769 F N 1.278 121.291 119.950 0.105 0.000 2.115 769 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 769 F C 1.545 177.380 175.800 0.059 0.000 1.092 769 F CA 1.774 59.812 58.000 0.064 0.000 1.245 769 F CB -1.087 37.952 39.000 0.064 0.000 0.995 769 F HN 0.625 nan 8.300 nan 0.000 0.481 770 D N -0.015 120.243 120.400 -0.238 0.000 2.319 770 D HA 0.014 4.654 4.640 -0.000 0.000 0.230 770 D C 0.508 176.753 176.300 -0.091 0.000 1.094 770 D CA 0.068 54.013 54.000 -0.092 0.000 0.856 770 D CB -0.290 40.396 40.800 -0.191 0.000 0.915 770 D HN 0.408 nan 8.370 nan 0.000 0.517 771 R N 1.367 121.819 120.500 -0.079 0.000 2.924 771 R HA 0.041 4.381 4.340 -0.000 0.000 0.233 771 R C -1.547 174.700 176.300 -0.088 0.000 1.685 771 R CA -0.404 55.593 56.100 -0.172 0.000 1.462 771 R CB -0.031 30.014 30.300 -0.424 0.000 1.542 771 R HN -0.074 nan 8.270 nan 0.000 0.667 772 D N 1.681 122.056 120.400 -0.042 0.000 2.346 772 D HA 0.171 4.811 4.640 -0.000 0.000 0.260 772 D C -0.059 176.241 176.300 -0.000 0.000 1.252 772 D CA 0.226 54.228 54.000 0.004 0.000 0.895 772 D CB 1.282 42.083 40.800 0.003 0.000 1.097 772 D HN 0.481 nan 8.370 nan 0.000 0.489 773 A N 3.864 126.711 122.820 0.044 0.000 2.616 773 A HA 0.213 4.532 4.320 -0.000 0.000 0.294 773 A C 0.331 177.981 177.584 0.110 0.000 1.091 773 A CA -0.487 51.583 52.037 0.055 0.000 0.971 773 A CB -0.011 19.019 19.000 0.050 0.000 1.222 773 A HN 0.593 nan 8.150 nan 0.000 0.521 774 D N -1.259 119.219 120.400 0.130 0.000 2.403 774 D HA 0.271 4.911 4.640 -0.000 0.000 0.278 774 D C 0.559 176.951 176.300 0.152 0.000 1.230 774 D CA -0.022 54.084 54.000 0.177 0.000 1.062 774 D CB 0.401 41.332 40.800 0.218 0.000 1.119 774 D HN -0.123 nan 8.370 nan 0.000 0.557 775 Q N -2.069 117.833 119.800 0.170 0.000 2.179 775 Q HA 0.219 4.558 4.340 -0.000 0.000 0.213 775 Q C -1.168 174.941 176.000 0.182 0.000 0.833 775 Q CA -0.525 55.362 55.803 0.141 0.000 0.990 775 Q CB -0.012 28.796 28.738 0.117 0.000 1.132 775 Q HN 0.483 nan 8.270 nan 0.000 0.493 776 W N 2.150 123.436 121.300 -0.022 0.000 2.436 776 W HA 0.229 4.889 4.660 -0.000 0.000 0.347 776 W C 1.211 177.706 176.519 -0.040 0.000 1.136 776 W CA -0.991 56.325 57.345 -0.048 0.000 1.286 776 W CB 1.020 30.453 29.460 -0.045 0.000 1.253 776 W HN 0.063 nan 8.180 nan 0.000 0.617 777 E N 0.379 120.558 120.200 -0.034 0.000 2.274 777 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 777 E C 0.051 176.424 176.600 -0.377 0.000 0.996 777 E CA 0.941 57.233 56.400 -0.180 0.000 0.840 777 E CB 0.308 29.918 29.700 -0.150 0.000 0.772 777 E HN 0.522 nan 8.360 nan 0.000 0.491 778 E N 0.698 120.394 120.200 -0.840 0.000 3.552 778 E HA 0.212 4.562 4.350 -0.000 0.000 0.264 778 E C -0.243 176.123 176.600 -0.390 0.000 1.170 778 E CA -0.707 55.182 56.400 -0.853 0.000 1.313 778 E CB 0.543 29.291 29.700 -1.586 0.000 1.522 778 E HN -0.096 nan 8.360 nan 0.000 0.653 779 N N 0.295 118.810 118.700 -0.308 0.000 2.564 779 N HA 0.117 4.857 4.740 -0.000 0.000 0.248 779 N C -0.098 175.468 175.510 0.092 0.000 0.986 779 N CA -0.199 52.823 53.050 -0.047 0.000 0.921 779 N CB 0.463 38.913 38.487 -0.061 0.000 1.136 779 N HN 0.418 nan 8.380 nan 0.000 0.509 780 c N 2.143 120.834 118.600 0.152 0.000 2.413 780 c HA -0.121 4.449 4.570 -0.000 0.000 0.276 780 c C 2.629 176.449 174.090 -0.450 0.000 1.236 780 c CA 1.373 57.634 56.329 -0.113 0.000 1.735 780 c CB -1.203 40.954 42.510 -0.588 0.000 2.031 780 c HN 0.844 nan 8.230 nan 0.000 0.474 781 A N 0.102 122.632 122.820 -0.484 0.000 1.902 781 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 781 A C 2.144 179.757 177.584 0.047 0.000 1.181 781 A CA 1.952 53.920 52.037 -0.114 0.000 0.623 781 A CB -0.744 18.343 19.000 0.145 0.000 0.818 781 A HN 0.729 nan 8.150 nan 0.000 0.443 782 E N -0.230 119.986 120.200 0.026 0.000 2.085 782 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 782 E C 1.778 178.214 176.600 -0.273 0.000 0.994 782 E CA 1.822 58.203 56.400 -0.032 0.000 0.801 782 E CB -0.079 29.592 29.700 -0.049 0.000 0.743 782 E HN 0.393 nan 8.360 nan 0.000 0.453 783 V N -0.364 119.299 119.914 -0.418 0.000 2.500 783 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 783 V C 1.651 177.440 176.094 -0.510 0.000 1.039 783 V CA 1.232 63.044 62.300 -0.812 0.000 1.053 783 V CB -0.540 30.861 31.823 -0.704 0.000 0.695 783 V HN 0.287 nan 8.190 nan 0.000 0.463 784 Y N 1.002 121.221 120.300 -0.135 0.000 2.561 784 Y HA 0.336 4.886 4.550 -0.000 0.000 0.291 784 Y C 2.069 178.011 175.900 0.070 0.000 1.141 784 Y CA 0.922 59.026 58.100 0.005 0.000 1.303 784 Y CB 0.080 38.582 38.460 0.071 0.000 1.015 784 Y HN 0.360 nan 8.280 nan 0.000 0.547 785 G N -1.117 107.779 108.800 0.159 0.000 2.232 785 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.226 785 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.226 785 G C 0.541 175.585 174.900 0.240 0.000 0.996 785 G CA -0.185 45.017 45.100 0.170 0.000 0.626 785 G HN 0.764 nan 8.290 nan 0.000 0.509 786 G N -0.880 108.093 108.800 0.288 0.000 2.788 786 G HA2 0.742 4.702 3.960 -0.000 0.000 0.293 786 G HA3 0.742 4.702 3.960 -0.000 0.000 0.293 786 G C 0.052 175.049 174.900 0.161 0.000 1.392 786 G CA 0.142 45.422 45.100 0.299 0.000 0.810 786 G HN 1.336 nan 8.290 nan 0.000 0.508 787 G N -1.090 107.598 108.800 -0.186 0.000 2.390 787 G HA2 0.521 4.481 3.960 -0.000 0.000 0.270 787 G HA3 0.521 4.481 3.960 -0.000 0.000 0.270 787 G C -0.805 173.495 174.900 -1.000 0.000 1.211 787 G CA -0.272 44.259 45.100 -0.950 0.000 0.842 787 G HN 0.584 nan 8.290 nan 0.000 0.519 788 W N 2.219 122.409 121.300 -1.850 0.000 2.926 788 W HA 0.275 4.935 4.660 -0.000 0.000 0.361 788 W C -1.343 174.322 176.519 -1.423 0.000 1.195 788 W CA -1.174 55.206 57.345 -1.608 0.000 1.177 788 W CB 1.100 29.810 29.460 -1.251 0.000 1.453 788 W HN 0.437 nan 8.180 nan 0.000 0.571 789 W N 4.236 124.906 121.300 -1.051 0.000 1.738 789 W HA 0.214 4.873 4.660 -0.000 0.000 0.399 789 W C -0.880 175.601 176.519 -0.063 0.000 0.744 789 W CA -0.411 56.669 57.345 -0.440 0.000 1.695 789 W CB -0.847 28.391 29.460 -0.371 0.000 1.820 789 W HN 0.057 nan 8.180 nan 0.000 0.262 790 Y N 1.585 122.037 120.300 0.254 0.000 2.336 790 Y HA -0.043 4.507 4.550 -0.000 0.000 0.331 790 Y C 1.331 177.324 175.900 0.155 0.000 1.211 790 Y CA 0.732 58.981 58.100 0.248 0.000 1.346 790 Y CB 0.590 39.135 38.460 0.142 0.000 1.271 790 Y HN 0.189 nan 8.280 nan 0.000 0.538 791 N N 0.863 119.709 118.700 0.243 0.000 2.830 791 N HA 0.060 4.800 4.740 -0.000 0.000 0.232 791 N C -0.599 174.969 175.510 0.096 0.000 1.062 791 N CA 0.509 53.630 53.050 0.119 0.000 1.204 791 N CB 0.488 38.980 38.487 0.007 0.000 1.589 791 N HN 0.633 nan 8.380 nan 0.000 0.604 792 N N 0.045 118.751 118.700 0.009 0.000 2.820 792 N HA 0.197 4.936 4.740 -0.000 0.000 0.209 792 N C -0.997 174.373 175.510 -0.233 0.000 1.406 792 N CA -0.129 52.849 53.050 -0.120 0.000 0.916 792 N CB -0.402 38.009 38.487 -0.126 0.000 1.532 792 N HN 0.329 nan 8.380 nan 0.000 0.559 793 c N -0.090 118.350 118.600 -0.267 0.000 2.426 793 c HA 0.302 4.872 4.570 -0.000 0.000 0.436 793 c C 0.490 174.560 174.090 -0.032 0.000 1.380 793 c CA 0.181 56.407 56.329 -0.173 0.000 2.446 793 c CB 0.176 42.456 42.510 -0.383 0.000 2.794 793 c HN 0.689 nan 8.230 nan 0.000 0.559 794 Q N -0.931 118.777 119.800 -0.154 0.000 2.472 794 Q HA 0.626 4.966 4.340 -0.000 0.000 0.281 794 Q C -0.907 175.068 176.000 -0.041 0.000 0.997 794 Q CA 0.014 55.811 55.803 -0.010 0.000 0.828 794 Q CB 1.720 30.484 28.738 0.044 0.000 1.443 794 Q HN 0.021 nan 8.270 nan 0.000 0.390 795 A N 0.651 123.543 122.820 0.119 0.000 2.358 795 A HA 0.760 5.080 4.320 -0.000 0.000 0.223 795 A C 0.242 177.807 177.584 -0.031 0.000 1.218 795 A CA 0.612 52.653 52.037 0.008 0.000 0.942 795 A CB 0.645 19.598 19.000 -0.080 0.000 1.005 795 A HN 0.967 nan 8.150 nan 0.000 0.514 796 A N -0.070 122.796 122.820 0.078 0.000 2.539 796 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 796 A C -1.378 175.998 177.584 -0.346 0.000 1.073 796 A CA -0.574 51.361 52.037 -0.171 0.000 0.700 796 A CB 1.143 19.844 19.000 -0.498 0.000 1.296 796 A HN 0.138 nan 8.150 nan 0.000 0.405 797 N N 1.934 120.358 118.700 -0.460 0.000 2.875 797 N HA 0.185 4.925 4.740 -0.000 0.000 0.253 797 N C -0.417 174.633 175.510 -0.767 0.000 1.296 797 N CA -0.373 51.996 53.050 -1.135 0.000 0.816 797 N CB 0.790 38.836 38.487 -0.736 0.000 1.504 797 N HN 0.503 nan 8.380 nan 0.000 0.582 798 L N 1.181 121.815 121.223 -0.982 0.000 2.478 798 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 798 L C 0.612 177.295 176.870 -0.312 0.000 1.140 798 L CA 0.476 55.128 54.840 -0.313 0.000 0.842 798 L CB 0.005 42.093 42.059 0.047 0.000 0.953 798 L HN 0.303 nan 8.230 nan 0.000 0.452 799 N N 0.400 118.848 118.700 -0.420 0.000 2.279 799 N HA 0.113 4.853 4.740 -0.000 0.000 0.226 799 N C 0.746 176.194 175.510 -0.103 0.000 1.126 799 N CA 0.085 52.998 53.050 -0.228 0.000 0.846 799 N CB 0.463 39.005 38.487 0.091 0.000 1.050 799 N HN 0.145 nan 8.380 nan 0.000 0.502 800 G N 0.165 108.883 108.800 -0.136 0.000 2.553 800 G HA2 0.293 4.253 3.960 -0.000 0.000 0.278 800 G HA3 0.293 4.253 3.960 -0.000 0.000 0.278 800 G C 0.199 175.095 174.900 -0.007 0.000 1.349 800 G CA -0.461 44.630 45.100 -0.014 0.000 1.037 800 G HN 0.045 nan 8.290 nan 0.000 0.508 801 I N -0.123 120.417 120.570 -0.049 0.000 2.588 801 I HA 0.054 4.223 4.170 -0.000 0.000 0.283 801 I C -0.419 175.488 176.117 -0.350 0.000 1.119 801 I CA -0.498 60.669 61.300 -0.221 0.000 1.419 801 I CB 0.739 38.500 38.000 -0.398 0.000 1.394 801 I HN 0.352 nan 8.210 nan 0.000 0.562 802 Y N 7.306 127.391 120.300 -0.358 0.000 2.425 802 Y HA 0.253 4.803 4.550 -0.000 0.000 0.347 802 Y C -0.828 174.865 175.900 -0.346 0.000 0.976 802 Y CA -0.257 57.707 58.100 -0.226 0.000 1.190 802 Y CB 0.205 38.633 38.460 -0.053 0.000 1.136 802 Y HN 0.312 nan 8.280 nan 0.000 0.517 803 Y N 7.838 128.006 120.300 -0.220 0.000 2.335 803 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 803 Y C -1.956 173.804 175.900 -0.234 0.000 0.987 803 Y CA -2.897 55.079 58.100 -0.206 0.000 1.140 803 Y CB 0.625 38.857 38.460 -0.380 0.000 1.173 803 Y HN 0.540 nan 8.280 nan 0.000 0.486 804 P HA 0.175 nan 4.420 nan 0.000 0.272 804 P C 0.784 177.691 177.300 -0.655 0.000 1.223 804 P CA 0.721 63.711 63.100 -0.183 0.000 0.784 804 P CB 1.423 33.129 31.700 0.010 0.000 0.923 805 G N 0.675 108.527 108.800 -1.580 0.000 2.268 805 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.240 805 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.240 805 G C 0.721 174.745 174.900 -1.461 0.000 1.010 805 G CA 0.365 44.636 45.100 -1.382 0.000 0.618 805 G HN 1.046 nan 8.290 nan 0.000 0.516 806 G N -0.656 107.350 108.800 -1.324 0.000 3.662 806 G HA2 0.020 3.980 3.960 -0.000 0.000 0.251 806 G HA3 0.020 3.980 3.960 -0.000 0.000 0.251 806 G C 0.541 174.964 174.900 -0.794 0.000 1.815 806 G CA 0.558 44.962 45.100 -1.160 0.000 1.373 806 G HN 1.776 nan 8.290 nan 0.000 0.571 807 S N 1.918 117.236 115.700 -0.636 0.000 2.546 807 S HA 0.514 4.984 4.470 -0.000 0.000 0.290 807 S C -0.272 174.246 174.600 -0.136 0.000 1.262 807 S CA 0.907 58.964 58.200 -0.239 0.000 1.083 807 S CB -0.336 62.804 63.200 -0.100 0.000 0.859 807 S HN 1.240 nan 8.310 nan 0.000 0.495 808 Y N 0.798 120.961 120.300 -0.229 0.000 2.581 808 Y HA 0.745 5.295 4.550 -0.000 0.000 0.345 808 Y C -1.014 174.755 175.900 -0.218 0.000 1.036 808 Y CA -1.850 56.085 58.100 -0.275 0.000 1.042 808 Y CB 1.116 39.303 38.460 -0.456 0.000 1.289 808 Y HN 0.420 nan 8.280 nan 0.000 0.471 809 D N 2.991 123.282 120.400 -0.182 0.000 2.344 809 D HA 0.448 5.088 4.640 -0.000 0.000 0.239 809 D C -2.308 173.930 176.300 -0.103 0.000 1.064 809 D CA -2.897 50.986 54.000 -0.195 0.000 0.829 809 D CB 2.339 43.069 40.800 -0.118 0.000 1.129 809 D HN 0.315 nan 8.370 nan 0.000 0.506 810 P HA -0.079 nan 4.420 nan 0.000 0.222 810 P C 0.911 178.209 177.300 -0.004 0.000 1.147 810 P CA 0.945 64.039 63.100 -0.010 0.000 0.790 810 P CB 0.210 31.901 31.700 -0.016 0.000 0.780 811 R N -0.559 119.924 120.500 -0.027 0.000 2.115 811 R HA -0.063 4.276 4.340 -0.000 0.000 0.230 811 R C 1.546 177.840 176.300 -0.010 0.000 1.111 811 R CA 1.244 57.334 56.100 -0.016 0.000 0.976 811 R CB -0.969 29.317 30.300 -0.025 0.000 0.870 811 R HN 0.225 nan 8.270 nan 0.000 0.445 812 N N 0.425 119.116 118.700 -0.016 0.000 2.521 812 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 812 N C -0.544 174.974 175.510 0.014 0.000 1.146 812 N CA 0.395 53.440 53.050 -0.008 0.000 0.893 812 N CB 0.037 38.512 38.487 -0.020 0.000 0.975 812 N HN 0.270 nan 8.380 nan 0.000 0.451 813 N N -0.229 118.486 118.700 0.025 0.000 2.499 813 N HA 0.291 5.031 4.740 -0.000 0.000 0.281 813 N C -0.684 174.863 175.510 0.061 0.000 1.098 813 N CA -0.321 52.773 53.050 0.073 0.000 0.979 813 N CB 1.137 39.686 38.487 0.103 0.000 1.121 813 N HN 0.010 nan 8.380 nan 0.000 0.466 814 S N 0.678 116.417 115.700 0.065 0.000 2.549 814 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 814 S C -2.149 172.458 174.600 0.011 0.000 1.109 814 S CA -1.099 57.099 58.200 -0.005 0.000 0.905 814 S CB 1.978 65.160 63.200 -0.030 0.000 1.081 814 S HN 0.411 nan 8.310 nan 0.000 0.477 815 P HA 0.226 nan 4.420 nan 0.000 0.245 815 P C -0.957 176.059 177.300 -0.473 0.000 1.206 815 P CA 0.378 63.281 63.100 -0.328 0.000 0.781 815 P CB -0.257 31.132 31.700 -0.518 0.000 0.994 816 Y N -0.377 119.920 120.300 -0.005 0.000 2.409 816 Y HA 0.394 4.944 4.550 -0.000 0.000 0.343 816 Y C 0.806 176.701 175.900 -0.007 0.000 0.973 816 Y CA -0.987 57.103 58.100 -0.017 0.000 1.064 816 Y CB 1.589 40.020 38.460 -0.049 0.000 1.207 816 Y HN -0.263 nan 8.280 nan 0.000 0.452 817 E N 3.001 123.278 120.200 0.128 0.000 2.364 817 E HA 0.249 4.599 4.350 -0.000 0.000 0.270 817 E C -0.584 176.054 176.600 0.064 0.000 1.398 817 E CA -0.124 56.321 56.400 0.075 0.000 1.721 817 E CB 0.256 29.981 29.700 0.040 0.000 1.525 817 E HN 0.543 nan 8.360 nan 0.000 0.446 818 I N -0.648 119.957 120.570 0.058 0.000 3.573 818 I HA 0.264 4.434 4.170 -0.000 0.000 0.285 818 I C -0.431 175.750 176.117 0.107 0.000 1.203 818 I CA -0.894 60.416 61.300 0.017 0.000 1.033 818 I CB 1.694 39.602 38.000 -0.154 0.000 1.348 818 I HN -0.149 nan 8.210 nan 0.000 0.525 819 E N 2.144 122.450 120.200 0.176 0.000 1.936 819 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 819 E C -0.930 175.950 176.600 0.467 0.000 1.076 819 E CA -0.067 56.538 56.400 0.341 0.000 0.870 819 E CB 0.022 29.864 29.700 0.236 0.000 1.093 819 E HN 0.488 nan 8.360 nan 0.000 0.411 820 N N 2.142 121.088 118.700 0.410 0.000 2.433 820 N HA 0.149 4.889 4.740 -0.000 0.000 0.270 820 N C 0.312 176.000 175.510 0.296 0.000 1.354 820 N CA -0.453 52.816 53.050 0.366 0.000 0.889 820 N CB 0.745 39.318 38.487 0.142 0.000 1.285 820 N HN 0.294 nan 8.380 nan 0.000 0.503 821 G N -0.292 108.656 108.800 0.247 0.000 2.494 821 G HA2 0.387 4.346 3.960 -0.000 0.000 0.270 821 G HA3 0.387 4.346 3.960 -0.000 0.000 0.270 821 G C -0.672 174.281 174.900 0.089 0.000 1.423 821 G CA -0.548 44.607 45.100 0.092 0.000 1.055 821 G HN 0.055 nan 8.290 nan 0.000 0.536 822 V N 0.719 120.663 119.914 0.050 0.000 2.313 822 V HA 0.287 4.407 4.120 -0.000 0.000 0.252 822 V C -0.016 176.171 176.094 0.155 0.000 1.112 822 V CA -0.196 62.131 62.300 0.045 0.000 0.984 822 V CB 0.283 32.115 31.823 0.015 0.000 1.157 822 V HN 0.305 nan 8.190 nan 0.000 0.493 823 V N 4.495 124.496 119.914 0.145 0.000 2.628 823 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 823 V C -0.714 175.569 176.094 0.315 0.000 1.045 823 V CA -0.629 61.814 62.300 0.237 0.000 0.905 823 V CB 2.568 34.509 31.823 0.196 0.000 0.997 823 V HN 0.897 nan 8.190 nan 0.000 0.436 824 W N 4.980 126.372 121.300 0.152 0.000 2.451 824 W HA 0.303 4.963 4.660 -0.000 0.000 0.285 824 W C 0.205 176.821 176.519 0.162 0.000 1.024 824 W CA -0.432 57.008 57.345 0.159 0.000 1.421 824 W CB 1.680 31.258 29.460 0.195 0.000 1.319 824 W HN 0.449 nan 8.180 nan 0.000 0.366 825 V N 2.892 122.864 119.914 0.096 0.000 2.370 825 V HA -0.361 3.759 4.120 -0.000 0.000 0.252 825 V C 2.226 178.371 176.094 0.084 0.000 1.068 825 V CA 3.145 65.483 62.300 0.063 0.000 1.061 825 V CB -0.791 31.027 31.823 -0.010 0.000 0.656 825 V HN 0.628 nan 8.190 nan 0.000 0.455 826 S N -1.063 114.694 115.700 0.095 0.000 2.561 826 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 826 S C 1.562 176.338 174.600 0.293 0.000 0.977 826 S CA 1.054 59.342 58.200 0.146 0.000 0.926 826 S CB -0.325 62.935 63.200 0.100 0.000 0.769 826 S HN 0.638 nan 8.310 nan 0.000 0.533 827 F N 1.473 121.564 119.950 0.236 0.000 2.514 827 F HA 0.510 5.037 4.527 -0.000 0.000 0.281 827 F C 1.974 177.799 175.800 0.042 0.000 1.060 827 F CA 0.073 58.163 58.000 0.150 0.000 1.397 827 F CB 0.398 39.501 39.000 0.172 0.000 1.129 827 F HN -0.017 nan 8.300 nan 0.000 0.620 828 R N 0.624 120.991 120.500 -0.221 0.000 2.541 828 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 828 R C 0.125 176.338 176.300 -0.145 0.000 0.951 828 R CA 0.562 56.393 56.100 -0.448 0.000 1.136 828 R CB 0.430 30.347 30.300 -0.639 0.000 1.449 828 R HN 0.438 nan 8.270 nan 0.000 0.531 829 G N 0.015 108.813 108.800 -0.005 0.000 2.730 829 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 829 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 829 G C 0.517 175.463 174.900 0.077 0.000 1.343 829 G CA -0.257 44.854 45.100 0.018 0.000 0.826 829 G HN 0.167 nan 8.290 nan 0.000 0.582 830 A N -0.475 122.376 122.820 0.052 0.000 2.119 830 A HA 0.290 4.609 4.320 -0.000 0.000 0.217 830 A C 1.431 179.042 177.584 0.046 0.000 1.153 830 A CA 2.102 54.187 52.037 0.081 0.000 0.692 830 A CB -0.308 18.723 19.000 0.051 0.000 0.799 830 A HN 1.320 nan 8.150 nan 0.000 0.458 831 D N -2.679 117.654 120.400 -0.111 0.000 2.894 831 D HA 0.367 5.007 4.640 -0.000 0.000 0.273 831 D C -0.578 175.534 176.300 -0.314 0.000 1.328 831 D CA -0.341 53.303 54.000 -0.593 0.000 0.845 831 D CB -0.134 40.227 40.800 -0.732 0.000 1.072 831 D HN 0.311 nan 8.370 nan 0.000 0.484 832 Y N 0.559 120.894 120.300 0.058 0.000 2.346 832 Y HA 0.497 5.047 4.550 -0.000 0.000 0.332 832 Y C -1.125 174.976 175.900 0.335 0.000 0.985 832 Y CA -1.325 56.882 58.100 0.179 0.000 1.112 832 Y CB 2.080 40.574 38.460 0.057 0.000 1.170 832 Y HN -0.017 nan 8.280 nan 0.000 0.447 833 S N 6.709 122.537 115.700 0.212 0.000 2.429 833 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 833 S C -0.567 174.199 174.600 0.277 0.000 1.115 833 S CA -0.628 57.693 58.200 0.202 0.000 1.095 833 S CB 0.073 63.286 63.200 0.022 0.000 0.987 833 S HN 0.693 nan 8.310 nan 0.000 0.474 834 L N 4.752 126.157 121.223 0.302 0.000 2.452 834 L HA 0.366 4.706 4.340 -0.000 0.000 0.267 834 L C 1.906 178.801 176.870 0.042 0.000 1.188 834 L CA -0.239 54.778 54.840 0.295 0.000 0.821 834 L CB 0.387 42.599 42.059 0.255 0.000 1.102 834 L HN 0.722 nan 8.230 nan 0.000 0.470 835 R N 1.545 121.865 120.500 -0.299 0.000 2.066 835 R HA 0.174 4.514 4.340 -0.000 0.000 0.224 835 R C 0.152 176.343 176.300 -0.182 0.000 1.122 835 R CA 0.970 56.628 56.100 -0.736 0.000 0.974 835 R CB 0.286 29.663 30.300 -1.538 0.000 0.871 835 R HN 0.781 nan 8.270 nan 0.000 0.435 836 A N 0.137 122.891 122.820 -0.111 0.000 2.475 836 A HA 0.672 4.992 4.320 -0.000 0.000 0.301 836 A C -1.495 176.084 177.584 -0.008 0.000 1.059 836 A CA -0.569 51.455 52.037 -0.023 0.000 0.710 836 A CB 2.413 21.376 19.000 -0.061 0.000 1.288 836 A HN 0.053 nan 8.150 nan 0.000 0.408 837 V N 1.683 121.602 119.914 0.008 0.000 3.077 837 V HA 0.814 4.934 4.120 -0.000 0.000 0.299 837 V C -1.007 175.087 176.094 -0.001 0.000 1.276 837 V CA -0.532 61.761 62.300 -0.012 0.000 0.993 837 V CB 2.493 34.326 31.823 0.016 0.000 1.076 837 V HN 1.347 nan 8.190 nan 0.000 0.434 838 R N 3.990 124.473 120.500 -0.028 0.000 2.690 838 R HA 0.775 5.115 4.340 -0.000 0.000 0.269 838 R C -2.142 174.131 176.300 -0.045 0.000 1.037 838 R CA -0.969 55.128 56.100 -0.006 0.000 0.877 838 R CB 2.022 32.325 30.300 0.006 0.000 1.255 838 R HN 0.568 nan 8.270 nan 0.000 0.467 839 M N 1.838 121.423 119.600 -0.024 0.000 2.259 839 M HA 0.497 4.977 4.480 -0.000 0.000 0.304 839 M C -1.131 175.131 176.300 -0.064 0.000 1.019 839 M CA -0.715 54.549 55.300 -0.059 0.000 0.922 839 M CB 2.684 35.282 32.600 -0.004 0.000 1.600 839 M HN 0.520 nan 8.290 nan 0.000 0.433 840 K N 3.405 123.748 120.400 -0.095 0.000 2.385 840 K HA 0.865 5.184 4.320 -0.000 0.000 0.248 840 K C -1.146 175.564 176.600 0.183 0.000 0.955 840 K CA -0.732 55.563 56.287 0.013 0.000 0.816 840 K CB 3.056 35.470 32.500 -0.143 0.000 1.250 840 K HN 0.766 nan 8.250 nan 0.000 0.434 841 I N -1.768 119.008 120.570 0.343 0.000 3.074 841 I HA 0.681 4.850 4.170 -0.000 0.000 0.310 841 I C -1.246 175.028 176.117 0.261 0.000 1.153 841 I CA -1.131 60.390 61.300 0.368 0.000 0.993 841 I CB 2.373 40.499 38.000 0.210 0.000 1.237 841 I HN 0.656 nan 8.210 nan 0.000 0.443 842 R N 1.700 122.241 120.500 0.067 0.000 2.680 842 R HA 0.642 4.981 4.340 -0.000 0.000 0.269 842 R C -3.326 172.898 176.300 -0.127 0.000 1.026 842 R CA -1.707 54.277 56.100 -0.194 0.000 0.889 842 R CB 1.604 31.534 30.300 -0.618 0.000 1.241 842 R HN 0.328 nan 8.270 nan 0.000 0.463 843 P HA 0.089 nan 4.420 nan 0.000 0.271 843 P C 0.627 177.849 177.300 -0.130 0.000 1.218 843 P CA -0.400 62.632 63.100 -0.114 0.000 0.780 843 P CB 0.615 32.249 31.700 -0.109 0.000 0.901 844 L N 2.406 123.556 121.223 -0.122 0.000 2.450 844 L HA -0.170 4.170 4.340 -0.000 0.000 0.225 844 L C 2.218 179.011 176.870 -0.129 0.000 1.145 844 L CA 1.341 56.087 54.840 -0.156 0.000 0.801 844 L CB -0.659 41.284 42.059 -0.192 0.000 0.924 844 L HN 0.287 nan 8.230 nan 0.000 0.447 845 V N -1.397 118.450 119.914 -0.112 0.000 2.450 845 V HA -0.123 3.997 4.120 -0.000 0.000 0.222 845 V C 2.255 178.282 176.094 -0.111 0.000 1.102 845 V CA 1.702 63.944 62.300 -0.096 0.000 1.102 845 V CB 0.238 32.014 31.823 -0.079 0.000 0.715 845 V HN 0.589 nan 8.190 nan 0.000 0.491 846 T N -1.559 112.922 114.554 -0.120 0.000 2.764 846 T HA 0.004 4.353 4.350 -0.000 0.000 0.243 846 T C 1.368 175.947 174.700 -0.203 0.000 1.065 846 T CA 1.020 63.038 62.100 -0.136 0.000 1.219 846 T CB -0.595 68.204 68.868 -0.115 0.000 0.918 846 T HN 0.491 nan 8.240 nan 0.000 0.409 847 Q N 0.000 119.664 119.800 -0.227 0.000 2.315 847 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 847 Q CA 0.000 55.620 55.803 -0.305 0.000 1.022 847 Q CB 0.000 28.586 28.738 -0.254 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481