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 2clq_1_B DATA FIRST_RESID 670 DATA SEQUENCE LLEYDYEYDE NGDRVVLGKG TYGIVYAGRD LSNQVRIAIK EIPERXXXXS DATA SEQUENCE QPLHEEIALH KHLKHKNIVQ YLGSFSENGF IKIFMEQVPG GSLSALLRSK DATA SEQUENCE WGPLKDNEQT IGFYTKQILE GLKYLHDNQI VHRDIKGDNV LINTYSGVLK DATA SEQUENCE ISDFGTSKRL AXXXXXXXXF TGTLQYMAPE IIDKGPRGYG KAADIWSLGC DATA SEQUENCE TIIEMATGKP PFYELGEPQA AMFKVGMFKV HPEIPESMSA EAKAFILKCF DATA SEQUENCE EPDPDKRACA NDLLVDEFLK V 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 670 L HA 0.000 nan 4.340 nan 0.000 0.249 670 L C 0.000 176.832 176.870 -0.063 0.000 1.165 670 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 670 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 671 L N 2.947 124.130 121.223 -0.068 0.000 2.534 671 L HA 0.165 4.506 4.340 0.002 0.000 0.271 671 L C 0.200 177.088 176.870 0.031 0.000 1.178 671 L CA 0.958 55.764 54.840 -0.057 0.000 0.907 671 L CB 0.312 42.276 42.059 -0.158 0.000 1.164 671 L HN 0.057 nan 8.230 nan 0.000 0.482 672 E N 5.163 125.381 120.200 0.031 0.000 2.151 672 E HA 0.443 4.794 4.350 0.002 0.000 0.275 672 E C -1.540 175.120 176.600 0.100 0.000 0.936 672 E CA -0.457 55.970 56.400 0.045 0.000 0.777 672 E CB 1.358 31.048 29.700 -0.018 0.000 1.108 672 E HN 0.569 nan 8.360 nan 0.000 0.401 673 Y N 0.001 120.254 120.300 -0.077 0.000 2.615 673 Y HA 0.629 5.180 4.550 0.002 0.000 0.341 673 Y C -1.463 174.373 175.900 -0.107 0.000 1.089 673 Y CA -1.462 56.575 58.100 -0.104 0.000 1.049 673 Y CB 1.215 39.593 38.460 -0.136 0.000 1.296 673 Y HN 0.353 nan 8.280 nan 0.000 0.470 674 D N -0.671 119.651 120.400 -0.130 0.000 2.559 674 D HA 0.368 5.009 4.640 0.002 0.000 0.250 674 D C -1.632 174.616 176.300 -0.085 0.000 1.135 674 D CA -0.816 53.071 54.000 -0.188 0.000 0.955 674 D CB 1.051 41.837 40.800 -0.022 0.000 1.442 674 D HN 0.557 nan 8.370 nan 0.000 0.471 675 Y N -0.483 119.853 120.300 0.060 0.000 2.316 675 Y HA 0.422 4.973 4.550 0.002 0.000 0.324 675 Y C 0.843 176.665 175.900 -0.130 0.000 1.267 675 Y CA -0.414 57.633 58.100 -0.089 0.000 1.311 675 Y CB 0.846 39.104 38.460 -0.336 0.000 1.267 675 Y HN 0.269 nan 8.280 nan 0.000 0.516 676 E N 0.702 120.897 120.200 -0.008 0.000 2.266 676 E HA 0.297 4.649 4.350 0.002 0.000 0.277 676 E C -1.835 174.605 176.600 -0.266 0.000 1.018 676 E CA -0.289 56.101 56.400 -0.016 0.000 0.840 676 E CB 0.473 30.188 29.700 0.024 0.000 1.082 676 E HN 0.372 nan 8.360 nan 0.000 0.395 677 Y N 1.856 122.201 120.300 0.075 0.000 2.429 677 Y HA 0.226 4.778 4.550 0.002 0.000 0.342 677 Y C 0.275 176.198 175.900 0.039 0.000 1.004 677 Y CA -0.960 57.170 58.100 0.050 0.000 1.075 677 Y CB 1.272 39.752 38.460 0.034 0.000 1.214 677 Y HN 0.569 nan 8.280 nan 0.000 0.455 678 D N 0.065 120.553 120.400 0.147 0.000 2.425 678 D HA 0.078 4.719 4.640 0.002 0.000 0.274 678 D C 0.300 176.659 176.300 0.099 0.000 1.242 678 D CA -0.237 53.819 54.000 0.094 0.000 1.060 678 D CB 0.516 41.351 40.800 0.057 0.000 1.112 678 D HN 0.483 nan 8.370 nan 0.000 0.561 679 E N -1.314 118.924 120.200 0.064 0.000 2.435 679 E HA 0.041 4.392 4.350 0.002 0.000 0.195 679 E C 0.832 177.458 176.600 0.044 0.000 1.029 679 E CA 0.343 56.773 56.400 0.050 0.000 0.865 679 E CB -0.257 29.464 29.700 0.035 0.000 0.833 679 E HN 0.313 nan 8.360 nan 0.000 0.510 680 N N -0.124 118.607 118.700 0.051 0.000 2.373 680 N HA 0.064 4.805 4.740 0.002 0.000 0.181 680 N C 0.910 176.452 175.510 0.052 0.000 1.082 680 N CA 0.905 53.980 53.050 0.043 0.000 0.885 680 N CB 1.078 39.587 38.487 0.038 0.000 0.977 680 N HN 0.269 nan 8.380 nan 0.000 0.462 681 G N 1.129 109.982 108.800 0.089 0.000 2.130 681 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 681 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 681 G C -0.795 174.238 174.900 0.221 0.000 0.999 681 G CA -0.298 44.866 45.100 0.106 0.000 0.686 681 G HN 0.211 nan 8.290 nan 0.000 0.515 682 D N 0.136 120.665 120.400 0.214 0.000 2.229 682 D HA 0.424 5.065 4.640 0.002 0.000 0.249 682 D C 0.940 177.316 176.300 0.127 0.000 1.027 682 D CA -0.519 53.586 54.000 0.174 0.000 0.923 682 D CB 0.844 41.693 40.800 0.082 0.000 1.174 682 D HN 0.265 nan 8.370 nan 0.000 0.443 683 R N 0.326 120.789 120.500 -0.062 0.000 2.570 683 R HA 0.146 4.487 4.340 0.002 0.000 0.277 683 R C -0.219 176.047 176.300 -0.056 0.000 1.039 683 R CA -0.338 55.571 56.100 -0.317 0.000 1.065 683 R CB 0.477 30.503 30.300 -0.456 0.000 0.964 683 R HN 0.183 nan 8.270 nan 0.000 0.428 684 V N 4.606 124.483 119.914 -0.063 0.000 2.485 684 V HA -0.000 4.121 4.120 0.002 0.000 0.287 684 V C 0.292 176.405 176.094 0.031 0.000 1.022 684 V CA 0.187 62.488 62.300 0.002 0.000 1.067 684 V CB 1.109 32.932 31.823 -0.001 0.000 0.967 684 V HN 0.419 nan 8.190 nan 0.000 0.479 685 V N 7.385 127.269 119.914 -0.049 0.000 2.350 685 V HA 0.239 4.360 4.120 0.002 0.000 0.276 685 V C 0.981 176.993 176.094 -0.136 0.000 1.028 685 V CA -0.269 61.920 62.300 -0.185 0.000 0.860 685 V CB 1.371 33.057 31.823 -0.229 0.000 0.990 685 V HN 0.749 nan 8.190 nan 0.000 0.453 686 L N 3.831 124.966 121.223 -0.146 0.000 2.072 686 L HA 0.274 4.616 4.340 0.002 0.000 0.205 686 L C 1.131 177.933 176.870 -0.113 0.000 1.079 686 L CA 1.430 56.209 54.840 -0.102 0.000 0.752 686 L CB -0.143 41.864 42.059 -0.086 0.000 0.906 686 L HN 0.826 nan 8.230 nan 0.000 0.436 687 G N -1.564 107.141 108.800 -0.158 0.000 2.519 687 G HA2 0.242 4.203 3.960 0.002 0.000 0.292 687 G HA3 0.242 4.203 3.960 0.002 0.000 0.292 687 G C -1.726 173.070 174.900 -0.174 0.000 1.507 687 G CA -0.624 44.395 45.100 -0.135 0.000 0.806 687 G HN -0.275 nan 8.290 nan 0.000 0.523 688 K N 0.026 120.346 120.400 -0.133 0.000 2.263 688 K HA 0.744 5.065 4.320 0.002 0.000 0.272 688 K C 0.791 177.342 176.600 -0.082 0.000 1.033 688 K CA -0.042 56.170 56.287 -0.124 0.000 0.884 688 K CB 1.227 33.670 32.500 -0.096 0.000 1.107 688 K HN 1.157 nan 8.250 nan 0.000 0.460 689 G N 0.438 109.190 108.800 -0.079 0.000 2.525 689 G HA2 0.436 4.397 3.960 0.002 0.000 0.287 689 G HA3 0.436 4.397 3.960 0.002 0.000 0.287 689 G C 1.466 176.351 174.900 -0.025 0.000 1.350 689 G CA 0.189 45.262 45.100 -0.045 0.000 1.039 689 G HN 0.723 nan 8.290 nan 0.000 0.513 690 T N -2.762 111.788 114.554 -0.007 0.000 2.777 690 T HA 0.172 4.523 4.350 0.002 0.000 0.266 690 T C 1.578 176.280 174.700 0.004 0.000 1.040 690 T CA 2.823 64.924 62.100 0.001 0.000 1.141 690 T CB -0.513 68.359 68.868 0.007 0.000 0.868 690 T HN 1.301 nan 8.240 nan 0.000 0.444 691 Y N -0.167 120.137 120.300 0.007 0.000 2.738 691 Y HA 0.590 5.141 4.550 0.002 0.000 0.249 691 Y C 0.766 176.677 175.900 0.019 0.000 1.157 691 Y CA -0.267 57.842 58.100 0.016 0.000 1.189 691 Y CB 0.269 38.742 38.460 0.023 0.000 1.262 691 Y HN 0.691 nan 8.280 nan 0.000 0.554 692 G N -0.457 108.340 108.800 -0.004 0.000 2.623 692 G HA2 0.551 4.512 3.960 0.002 0.000 0.290 692 G HA3 0.551 4.512 3.960 0.002 0.000 0.290 692 G C -1.483 173.370 174.900 -0.079 0.000 1.437 692 G CA -0.725 44.368 45.100 -0.012 0.000 0.798 692 G HN 0.335 nan 8.290 nan 0.000 0.488 693 I N 0.612 121.107 120.570 -0.126 0.000 2.377 693 I HA 0.395 4.566 4.170 0.002 0.000 0.293 693 I C -0.286 175.575 176.117 -0.425 0.000 0.987 693 I CA -1.054 60.056 61.300 -0.317 0.000 1.185 693 I CB 2.017 39.748 38.000 -0.449 0.000 1.341 693 I HN 0.068 nan 8.210 nan 0.000 0.455 694 V N 6.864 126.527 119.914 -0.417 0.000 2.370 694 V HA 0.312 4.433 4.120 0.002 0.000 0.279 694 V C -0.627 175.225 176.094 -0.403 0.000 1.029 694 V CA -0.493 61.618 62.300 -0.315 0.000 0.870 694 V CB 0.675 32.380 31.823 -0.197 0.000 0.984 694 V HN 0.424 nan 8.190 nan 0.000 0.451 695 Y N 2.081 122.323 120.300 -0.097 0.000 2.496 695 Y HA 0.719 5.270 4.550 0.002 0.000 0.331 695 Y C 0.575 176.461 175.900 -0.023 0.000 1.140 695 Y CA -0.757 57.312 58.100 -0.051 0.000 1.166 695 Y CB 1.627 40.096 38.460 0.016 0.000 1.249 695 Y HN 0.672 nan 8.280 nan 0.000 0.479 696 A N 1.151 124.062 122.820 0.153 0.000 2.301 696 A HA 0.742 5.064 4.320 0.002 0.000 0.298 696 A C 0.233 177.891 177.584 0.123 0.000 1.185 696 A CA 0.380 52.470 52.037 0.088 0.000 0.830 696 A CB -0.081 18.944 19.000 0.041 0.000 1.112 696 A HN 0.891 nan 8.150 nan 0.000 0.508 697 G N 1.030 109.871 108.800 0.069 0.000 2.975 697 G HA2 0.767 4.728 3.960 0.002 0.000 0.291 697 G HA3 0.767 4.728 3.960 0.002 0.000 0.291 697 G C -0.809 174.111 174.900 0.033 0.000 1.334 697 G CA -0.694 44.430 45.100 0.041 0.000 0.843 697 G HN 1.156 nan 8.290 nan 0.000 0.548 698 R N -0.317 120.209 120.500 0.042 0.000 2.739 698 R HA 0.462 4.803 4.340 0.002 0.000 0.271 698 R C -2.066 174.262 176.300 0.047 0.000 1.010 698 R CA -0.763 55.356 56.100 0.032 0.000 0.897 698 R CB 2.017 32.331 30.300 0.024 0.000 1.236 698 R HN 0.437 nan 8.270 nan 0.000 0.466 699 D N 2.374 122.783 120.400 0.015 0.000 2.312 699 D HA 0.134 4.775 4.640 0.002 0.000 0.252 699 D C 0.850 177.152 176.300 0.005 0.000 1.150 699 D CA -0.260 53.743 54.000 0.005 0.000 0.870 699 D CB 1.244 42.026 40.800 -0.031 0.000 1.153 699 D HN 0.583 nan 8.370 nan 0.000 0.457 700 L N 3.003 124.230 121.223 0.007 0.000 2.554 700 L HA -0.091 4.250 4.340 0.002 0.000 0.226 700 L C 2.380 179.244 176.870 -0.010 0.000 1.137 700 L CA 0.265 55.103 54.840 -0.004 0.000 0.863 700 L CB -0.205 41.846 42.059 -0.013 0.000 0.985 700 L HN 0.381 nan 8.230 nan 0.000 0.451 701 S N 0.729 116.421 115.700 -0.014 0.000 2.428 701 S HA -0.099 4.372 4.470 0.002 0.000 0.230 701 S C 1.344 175.936 174.600 -0.014 0.000 1.014 701 S CA 1.220 59.410 58.200 -0.016 0.000 0.957 701 S CB -0.139 63.048 63.200 -0.021 0.000 0.784 701 S HN 0.665 nan 8.310 nan 0.000 0.499 702 N N -0.906 117.786 118.700 -0.014 0.000 2.036 702 N HA 0.092 4.833 4.740 0.002 0.000 0.228 702 N C -0.262 175.242 175.510 -0.010 0.000 1.368 702 N CA 0.288 53.331 53.050 -0.012 0.000 0.846 702 N CB -0.188 38.291 38.487 -0.014 0.000 1.145 702 N HN 0.165 nan 8.380 nan 0.000 0.502 703 Q N -1.047 118.749 119.800 -0.007 0.000 2.460 703 Q HA -0.113 4.228 4.340 0.002 0.000 0.248 703 Q C -0.703 175.293 176.000 -0.006 0.000 0.847 703 Q CA 0.577 56.378 55.803 -0.003 0.000 1.214 703 Q CB -2.711 26.026 28.738 -0.002 0.000 1.523 703 Q HN 0.406 nan 8.270 nan 0.000 0.602 704 V N 1.710 121.617 119.914 -0.011 0.000 2.546 704 V HA 0.195 4.316 4.120 0.002 0.000 0.284 704 V C 1.203 177.290 176.094 -0.012 0.000 1.050 704 V CA -0.157 62.134 62.300 -0.015 0.000 0.981 704 V CB 1.163 32.974 31.823 -0.019 0.000 0.990 704 V HN 0.163 nan 8.190 nan 0.000 0.474 705 R N 4.723 125.215 120.500 -0.012 0.000 2.643 705 R HA 0.507 4.848 4.340 0.002 0.000 0.270 705 R C -0.173 176.122 176.300 -0.008 0.000 1.061 705 R CA 0.002 56.098 56.100 -0.006 0.000 1.107 705 R CB 0.448 30.742 30.300 -0.010 0.000 0.999 705 R HN 0.779 nan 8.270 nan 0.000 0.460 706 I N -1.896 118.674 120.570 -0.000 0.000 2.828 706 I HA 0.695 4.866 4.170 0.002 0.000 0.302 706 I C -0.900 175.216 176.117 -0.001 0.000 1.101 706 I CA -1.292 60.008 61.300 0.001 0.000 1.031 706 I CB 2.435 40.443 38.000 0.015 0.000 1.231 706 I HN 0.552 nan 8.210 nan 0.000 0.427 707 A N 5.959 128.765 122.820 -0.022 0.000 2.301 707 A HA 0.838 5.160 4.320 0.002 0.000 0.312 707 A C -0.596 176.915 177.584 -0.122 0.000 1.182 707 A CA -0.559 51.448 52.037 -0.050 0.000 0.826 707 A CB 0.581 19.547 19.000 -0.057 0.000 1.134 707 A HN 0.692 nan 8.150 nan 0.000 0.501 708 I N 2.280 122.767 120.570 -0.138 0.000 2.448 708 I HA 0.269 4.440 4.170 0.002 0.000 0.281 708 I C 0.071 176.051 176.117 -0.229 0.000 1.027 708 I CA -0.313 60.797 61.300 -0.317 0.000 1.111 708 I CB 1.608 39.437 38.000 -0.286 0.000 1.236 708 I HN 0.642 nan 8.210 nan 0.000 0.452 709 K N 6.515 126.702 120.400 -0.356 0.000 2.312 709 K HA 0.295 4.617 4.320 0.002 0.000 0.287 709 K C -0.534 175.914 176.600 -0.254 0.000 1.062 709 K CA -0.205 55.906 56.287 -0.293 0.000 0.934 709 K CB 0.724 32.984 32.500 -0.400 0.000 1.027 709 K HN 0.535 nan 8.250 nan 0.000 0.478 710 E N 5.285 125.423 120.200 -0.103 0.000 2.145 710 E HA 0.227 4.578 4.350 0.002 0.000 0.262 710 E C -0.871 175.807 176.600 0.130 0.000 0.883 710 E CA -0.649 55.740 56.400 -0.018 0.000 0.748 710 E CB 1.291 30.937 29.700 -0.089 0.000 1.140 710 E HN 0.432 nan 8.360 nan 0.000 0.417 711 I N 4.301 124.970 120.570 0.165 0.000 2.377 711 I HA 0.246 4.417 4.170 0.002 0.000 0.293 711 I C -2.335 173.917 176.117 0.225 0.000 0.987 711 I CA -2.472 58.928 61.300 0.167 0.000 1.185 711 I CB 1.180 39.218 38.000 0.063 0.000 1.341 711 I HN 0.205 nan 8.210 nan 0.000 0.455 712 P HA 0.014 nan 4.420 nan 0.000 0.264 712 P C -0.873 176.357 177.300 -0.116 0.000 1.193 712 P CA -0.304 62.690 63.100 -0.177 0.000 0.763 712 P CB 0.241 31.845 31.700 -0.160 0.000 0.810 713 E N 2.058 122.158 120.200 -0.166 0.000 2.180 713 E HA 0.606 4.957 4.350 0.002 0.000 0.283 713 E C 0.104 176.657 176.600 -0.078 0.000 1.061 713 E CA -0.658 55.696 56.400 -0.078 0.000 0.861 713 E CB 0.273 29.944 29.700 -0.049 0.000 1.056 713 E HN 0.436 nan 8.360 nan 0.000 0.407 720 Q N 2.944 122.745 119.800 0.001 0.000 2.226 720 Q HA 0.151 4.492 4.340 0.002 0.000 0.204 720 Q C -0.860 175.132 176.000 -0.013 0.000 0.975 720 Q CA 2.112 57.913 55.803 -0.004 0.000 0.866 720 Q CB -2.330 26.405 28.738 -0.006 0.000 0.915 720 Q HN 0.783 nan 8.270 nan 0.000 0.440 721 P HA -0.093 nan 4.420 nan 0.000 0.215 721 P C 1.799 179.079 177.300 -0.032 0.000 1.157 721 P CA 2.412 65.494 63.100 -0.030 0.000 0.868 721 P CB -0.316 31.370 31.700 -0.023 0.000 0.788 722 L N -1.244 119.979 121.223 -0.001 0.000 2.056 722 L HA -0.193 4.148 4.340 0.002 0.000 0.207 722 L C 2.576 179.458 176.870 0.021 0.000 1.078 722 L CA 2.605 57.463 54.840 0.031 0.000 0.749 722 L CB -2.545 39.550 42.059 0.060 0.000 0.901 722 L HN 0.094 nan 8.230 nan 0.000 0.433 723 H N -1.099 117.978 119.070 0.012 0.000 2.319 723 H HA -0.119 4.438 4.556 0.002 0.000 0.297 723 H C 2.712 178.024 175.328 -0.027 0.000 1.097 723 H CA 2.851 58.903 56.048 0.007 0.000 1.285 723 H CB -0.402 29.365 29.762 0.008 0.000 1.368 723 H HN 0.935 nan 8.280 nan 0.000 0.495 724 E N 0.711 120.884 120.200 -0.045 0.000 2.106 724 E HA -0.193 4.158 4.350 0.002 0.000 0.192 724 E C 1.956 178.485 176.600 -0.118 0.000 0.984 724 E CA 1.227 57.586 56.400 -0.069 0.000 0.806 724 E CB -0.523 29.139 29.700 -0.062 0.000 0.750 724 E HN 0.840 nan 8.360 nan 0.000 0.458 725 E N -0.304 119.797 120.200 -0.165 0.000 2.085 725 E HA -0.121 4.230 4.350 0.002 0.000 0.194 725 E C 2.200 178.596 176.600 -0.341 0.000 0.994 725 E CA 1.351 57.545 56.400 -0.344 0.000 0.801 725 E CB -0.246 29.111 29.700 -0.571 0.000 0.743 725 E HN 0.630 nan 8.360 nan 0.000 0.453 726 I N 0.580 121.045 120.570 -0.175 0.000 2.353 726 I HA -0.188 3.984 4.170 0.002 0.000 0.248 726 I C 2.458 178.419 176.117 -0.259 0.000 1.119 726 I CA 0.638 61.844 61.300 -0.157 0.000 1.417 726 I CB -0.188 37.828 38.000 0.027 0.000 1.078 726 I HN 0.076 nan 8.210 nan 0.000 0.421 727 A N 0.938 123.653 122.820 -0.174 0.000 1.873 727 A HA -0.210 4.111 4.320 0.002 0.000 0.215 727 A C 2.263 179.692 177.584 -0.258 0.000 1.186 727 A CA 1.418 53.334 52.037 -0.201 0.000 0.616 727 A CB -0.888 18.050 19.000 -0.104 0.000 0.823 727 A HN 0.364 nan 8.150 nan 0.000 0.442 728 L N -0.805 120.315 121.223 -0.172 0.000 2.043 728 L HA -0.239 4.102 4.340 0.002 0.000 0.212 728 L C 2.173 178.917 176.870 -0.211 0.000 1.075 728 L CA 2.613 57.361 54.840 -0.153 0.000 0.752 728 L CB -0.654 41.328 42.059 -0.127 0.000 0.891 728 L HN 0.546 nan 8.230 nan 0.000 0.432 729 H N -0.711 118.143 119.070 -0.360 0.000 2.525 729 H HA 0.107 4.665 4.556 0.002 0.000 0.275 729 H C 2.198 177.263 175.328 -0.439 0.000 0.984 729 H CA 1.247 57.078 56.048 -0.362 0.000 1.264 729 H CB -0.127 29.355 29.762 -0.467 0.000 1.432 729 H HN 0.388 nan 8.280 nan 0.000 0.549 730 K N 0.724 120.836 120.400 -0.480 0.000 2.059 730 K HA -0.187 4.134 4.320 0.002 0.000 0.212 730 K C 1.350 177.906 176.600 -0.073 0.000 1.050 730 K CA 2.160 58.249 56.287 -0.330 0.000 0.927 730 K CB -0.986 31.180 32.500 -0.557 0.000 0.714 730 K HN 0.553 nan 8.250 nan 0.000 0.447 731 H N -1.027 118.069 119.070 0.043 0.000 2.549 731 H HA 0.365 4.923 4.556 0.002 0.000 0.279 731 H C -0.022 175.370 175.328 0.107 0.000 1.018 731 H CA -0.496 55.597 56.048 0.075 0.000 1.175 731 H CB -0.192 29.598 29.762 0.047 0.000 1.485 731 H HN 0.257 nan 8.280 nan 0.000 0.543 732 L N 1.429 122.745 121.223 0.154 0.000 2.319 732 L HA 0.244 4.585 4.340 0.002 0.000 0.280 732 L C 0.279 177.241 176.870 0.153 0.000 1.099 732 L CA -0.175 54.776 54.840 0.185 0.000 0.828 732 L CB 0.912 42.970 42.059 -0.002 0.000 1.150 732 L HN -0.141 nan 8.230 nan 0.000 0.442 733 K N 3.908 124.369 120.400 0.102 0.000 2.619 733 K HA 0.422 4.743 4.320 0.002 0.000 0.251 733 K C -1.615 174.832 176.600 -0.256 0.000 0.987 733 K CA -0.643 55.636 56.287 -0.014 0.000 0.844 733 K CB 1.350 33.891 32.500 0.069 0.000 1.237 733 K HN 0.780 nan 8.250 nan 0.000 0.447 734 H N 2.453 121.280 119.070 -0.406 0.000 3.094 734 H HA 0.252 4.809 4.556 0.002 0.000 0.346 734 H C 0.515 175.705 175.328 -0.230 0.000 1.238 734 H CA -0.116 55.642 56.048 -0.483 0.000 1.209 734 H CB 2.159 31.314 29.762 -1.011 0.000 1.911 734 H HN 0.683 nan 8.280 nan 0.000 0.540 735 K N 2.335 122.348 120.400 -0.645 0.000 2.280 735 K HA -0.089 4.233 4.320 0.002 0.000 0.202 735 K C -0.212 176.320 176.600 -0.113 0.000 1.047 735 K CA 1.728 57.824 56.287 -0.319 0.000 0.942 735 K CB 0.017 32.319 32.500 -0.329 0.000 0.739 735 K HN 0.390 nan 8.250 nan 0.000 0.457 736 N N 0.179 118.920 118.700 0.069 0.000 2.328 736 N HA 0.246 4.987 4.740 0.002 0.000 0.247 736 N C -1.292 174.313 175.510 0.158 0.000 1.165 736 N CA -0.325 52.825 53.050 0.167 0.000 0.873 736 N CB 0.583 39.198 38.487 0.213 0.000 1.125 736 N HN 0.027 nan 8.380 nan 0.000 0.513 737 I N 0.494 121.137 120.570 0.121 0.000 2.533 737 I HA 0.185 4.356 4.170 0.002 0.000 0.290 737 I C -0.294 175.879 176.117 0.094 0.000 1.056 737 I CA -0.945 60.409 61.300 0.090 0.000 1.057 737 I CB 2.056 40.076 38.000 0.034 0.000 1.240 737 I HN -0.229 nan 8.210 nan 0.000 0.423 738 V N 5.032 125.022 119.914 0.127 0.000 2.557 738 V HA 0.004 4.125 4.120 0.002 0.000 0.301 738 V C 0.397 176.593 176.094 0.170 0.000 1.026 738 V CA -0.083 62.297 62.300 0.134 0.000 1.137 738 V CB 0.492 32.404 31.823 0.147 0.000 0.917 738 V HN 0.708 nan 8.190 nan 0.000 0.484 739 Q N 4.342 124.221 119.800 0.131 0.000 2.295 739 Q HA 0.175 4.516 4.340 0.002 0.000 0.259 739 Q C -0.787 175.331 176.000 0.197 0.000 0.976 739 Q CA -0.072 55.820 55.803 0.150 0.000 0.923 739 Q CB 0.447 29.235 28.738 0.083 0.000 1.185 739 Q HN 0.649 nan 8.270 nan 0.000 0.410 740 Y N 4.729 125.131 120.300 0.169 0.000 2.402 740 Y HA 0.188 4.739 4.550 0.002 0.000 0.333 740 Y C -0.257 175.715 175.900 0.120 0.000 1.076 740 Y CA 0.152 58.358 58.100 0.177 0.000 1.299 740 Y CB 0.537 39.177 38.460 0.299 0.000 1.197 740 Y HN 0.791 nan 8.280 nan 0.000 0.517 741 L N 5.111 126.053 121.223 -0.469 0.000 2.425 741 L HA 0.474 4.815 4.340 0.002 0.000 0.215 741 L C 0.993 177.552 176.870 -0.518 0.000 1.065 741 L CA 0.560 55.196 54.840 -0.340 0.000 0.842 741 L CB 0.134 42.081 42.059 -0.186 0.000 1.033 741 L HN 0.906 nan 8.230 nan 0.000 0.474 742 G N -0.548 107.683 108.800 -0.948 0.000 2.324 742 G HA2 0.364 4.325 3.960 0.002 0.000 0.293 742 G HA3 0.364 4.325 3.960 0.002 0.000 0.293 742 G C -1.569 173.200 174.900 -0.217 0.000 1.297 742 G CA 0.153 44.927 45.100 -0.542 0.000 0.853 742 G HN 0.069 nan 8.290 nan 0.000 0.535 743 S N -1.398 114.376 115.700 0.122 0.000 2.565 743 S HA 0.940 5.411 4.470 0.002 0.000 0.269 743 S C -1.008 173.705 174.600 0.187 0.000 1.153 743 S CA -0.247 57.998 58.200 0.073 0.000 0.835 743 S CB 1.806 65.085 63.200 0.131 0.000 1.122 743 S HN 2.255 nan 8.310 nan 0.000 0.462 744 F N -1.671 118.413 119.950 0.222 0.000 2.807 744 F HA 0.799 5.327 4.527 0.002 0.000 0.316 744 F C -0.550 175.334 175.800 0.139 0.000 1.162 744 F CA -0.973 57.129 58.000 0.169 0.000 0.910 744 F CB 1.004 40.107 39.000 0.171 0.000 1.314 744 F HN 0.715 nan 8.300 nan 0.000 0.454 745 S N 0.349 116.308 115.700 0.432 0.000 2.554 745 S HA 0.613 5.085 4.470 0.002 0.000 0.278 745 S C -0.910 173.930 174.600 0.399 0.000 1.242 745 S CA -0.042 58.344 58.200 0.310 0.000 1.051 745 S CB 1.081 64.395 63.200 0.190 0.000 0.986 745 S HN 0.856 nan 8.310 nan 0.000 0.502 746 E N 2.521 122.931 120.200 0.350 0.000 2.388 746 E HA 0.150 4.501 4.350 0.002 0.000 0.282 746 E C -0.652 176.138 176.600 0.317 0.000 1.026 746 E CA -0.538 56.068 56.400 0.342 0.000 0.820 746 E CB 0.557 30.552 29.700 0.491 0.000 1.226 746 E HN 0.924 nan 8.360 nan 0.000 0.432 747 N N 2.253 121.100 118.700 0.245 0.000 2.693 747 N HA -0.318 4.424 4.740 0.002 0.000 0.250 747 N C 0.632 176.280 175.510 0.229 0.000 1.033 747 N CA 1.509 54.698 53.050 0.232 0.000 0.747 747 N CB -1.706 36.928 38.487 0.245 0.000 0.964 747 N HN 1.056 nan 8.380 nan 0.000 0.540 748 G N -2.274 106.586 108.800 0.100 0.000 2.157 748 G HA2 -0.253 3.708 3.960 0.002 0.000 0.239 748 G HA3 -0.253 3.708 3.960 0.002 0.000 0.239 748 G C -0.239 174.453 174.900 -0.347 0.000 0.982 748 G CA 0.339 45.359 45.100 -0.133 0.000 0.650 748 G HN 0.479 nan 8.290 nan 0.000 0.527 749 F N 0.013 119.998 119.950 0.058 0.000 2.520 749 F HA 0.676 5.204 4.527 0.002 0.000 0.322 749 F C 0.642 176.460 175.800 0.030 0.000 1.103 749 F CA -1.224 56.797 58.000 0.035 0.000 0.926 749 F CB 1.488 40.506 39.000 0.030 0.000 1.154 749 F HN -0.058 nan 8.300 nan 0.000 0.453 750 I N 3.840 124.504 120.570 0.156 0.000 2.452 750 I HA 0.175 4.346 4.170 0.002 0.000 0.287 750 I C -0.366 175.735 176.117 -0.026 0.000 1.079 750 I CA 0.034 61.377 61.300 0.071 0.000 1.387 750 I CB 0.382 38.409 38.000 0.045 0.000 1.404 750 I HN 0.437 nan 8.210 nan 0.000 0.522 751 K N 7.147 127.431 120.400 -0.193 0.000 2.323 751 K HA 0.647 4.968 4.320 0.002 0.000 0.259 751 K C -1.159 174.965 176.600 -0.794 0.000 0.947 751 K CA -0.717 55.249 56.287 -0.534 0.000 0.819 751 K CB 2.130 34.200 32.500 -0.718 0.000 1.109 751 K HN 0.339 nan 8.250 nan 0.000 0.429 752 I N 3.389 123.481 120.570 -0.797 0.000 2.389 752 I HA 0.311 4.482 4.170 0.002 0.000 0.288 752 I C -0.789 174.844 176.117 -0.806 0.000 0.999 752 I CA -0.412 60.482 61.300 -0.676 0.000 1.129 752 I CB 0.709 38.337 38.000 -0.620 0.000 1.288 752 I HN 0.384 nan 8.210 nan 0.000 0.444 753 F N 6.485 126.157 119.950 -0.463 0.000 2.408 753 F HA 0.707 5.235 4.527 0.002 0.000 0.344 753 F C 0.281 175.869 175.800 -0.354 0.000 1.112 753 F CA -0.372 57.375 58.000 -0.421 0.000 1.096 753 F CB 1.134 39.858 39.000 -0.461 0.000 1.129 753 F HN 0.250 nan 8.300 nan 0.000 0.486 754 M N 1.513 121.067 119.600 -0.077 0.000 2.631 754 M HA 0.300 4.781 4.480 0.002 0.000 0.288 754 M C -0.661 175.629 176.300 -0.017 0.000 1.260 754 M CA -0.967 54.307 55.300 -0.043 0.000 0.842 754 M CB 2.853 35.431 32.600 -0.036 0.000 1.743 754 M HN 0.682 nan 8.290 nan 0.000 0.461 755 E N 1.007 121.211 120.200 0.007 0.000 2.408 755 E HA 0.102 4.453 4.350 0.002 0.000 0.259 755 E C -0.933 175.669 176.600 0.004 0.000 1.110 755 E CA -0.457 55.946 56.400 0.006 0.000 0.929 755 E CB 0.855 30.566 29.700 0.018 0.000 0.971 755 E HN 0.542 nan 8.360 nan 0.000 0.438 756 Q N 1.496 121.296 119.800 -0.000 0.000 2.282 756 Q HA 0.353 4.694 4.340 0.002 0.000 0.260 756 Q C -1.468 174.536 176.000 0.006 0.000 0.964 756 Q CA -0.914 54.888 55.803 -0.001 0.000 0.880 756 Q CB 1.868 30.602 28.738 -0.007 0.000 1.286 756 Q HN 0.520 nan 8.270 nan 0.000 0.445 757 V N 6.147 126.070 119.914 0.015 0.000 2.407 757 V HA 0.358 4.479 4.120 0.002 0.000 0.278 757 V C -2.073 174.044 176.094 0.038 0.000 1.037 757 V CA -1.494 60.827 62.300 0.034 0.000 0.900 757 V CB 1.235 33.084 31.823 0.044 0.000 0.983 757 V HN 0.784 nan 8.190 nan 0.000 0.459 758 P HA 0.484 nan 4.420 nan 0.000 0.274 758 P C 0.195 177.640 177.300 0.242 0.000 1.470 758 P CA 0.497 63.643 63.100 0.078 0.000 1.001 758 P CB 1.052 32.685 31.700 -0.110 0.000 1.332 759 G N 1.722 110.621 108.800 0.166 0.000 2.553 759 G HA2 0.484 4.446 3.960 0.002 0.000 0.106 759 G HA3 0.484 4.446 3.960 0.002 0.000 0.106 759 G C -0.735 174.179 174.900 0.022 0.000 1.126 759 G CA 0.134 45.307 45.100 0.123 0.000 1.075 759 G HN 0.709 nan 8.290 nan 0.000 0.472 760 G N -0.928 107.849 108.800 -0.038 0.000 2.561 760 G HA2 0.704 4.665 3.960 0.002 0.000 0.310 760 G HA3 0.704 4.665 3.960 0.002 0.000 0.310 760 G C -0.042 174.794 174.900 -0.106 0.000 1.292 760 G CA 0.997 46.052 45.100 -0.076 0.000 0.811 760 G HN 1.933 nan 8.290 nan 0.000 0.482 761 S N -0.506 115.127 115.700 -0.111 0.000 2.579 761 S HA 0.223 4.695 4.470 0.002 0.000 0.275 761 S C 1.501 175.985 174.600 -0.193 0.000 1.345 761 S CA -0.004 58.127 58.200 -0.115 0.000 1.031 761 S CB 1.354 64.502 63.200 -0.086 0.000 0.892 761 S HN 1.249 nan 8.310 nan 0.000 0.529 762 L N 2.548 123.670 121.223 -0.169 0.000 2.042 762 L HA -0.120 4.221 4.340 0.002 0.000 0.210 762 L C 2.654 179.404 176.870 -0.199 0.000 1.076 762 L CA 2.614 57.328 54.840 -0.211 0.000 0.749 762 L CB -1.628 40.380 42.059 -0.085 0.000 0.893 762 L HN 1.031 nan 8.230 nan 0.000 0.432 763 S N -0.533 115.099 115.700 -0.113 0.000 2.370 763 S HA -0.170 4.301 4.470 0.002 0.000 0.226 763 S C 2.119 176.645 174.600 -0.123 0.000 1.033 763 S CA 1.081 59.237 58.200 -0.074 0.000 1.011 763 S CB -1.112 62.070 63.200 -0.030 0.000 0.852 763 S HN 0.548 nan 8.310 nan 0.000 0.457 764 A N 2.019 124.744 122.820 -0.157 0.000 1.873 764 A HA 0.191 4.513 4.320 0.002 0.000 0.215 764 A C 2.353 179.773 177.584 -0.273 0.000 1.186 764 A CA 1.310 53.245 52.037 -0.171 0.000 0.616 764 A CB -0.913 17.998 19.000 -0.147 0.000 0.823 764 A HN 0.518 nan 8.150 nan 0.000 0.442 765 L N -0.500 120.454 121.223 -0.449 0.000 1.990 765 L HA -0.245 4.096 4.340 0.002 0.000 0.213 765 L C 2.637 179.110 176.870 -0.662 0.000 1.072 765 L CA 1.459 55.800 54.840 -0.832 0.000 0.755 765 L CB -0.649 40.522 42.059 -1.479 0.000 0.889 765 L HN 0.388 nan 8.230 nan 0.000 0.432 766 L N -0.654 120.338 121.223 -0.385 0.000 1.990 766 L HA -0.284 4.057 4.340 0.002 0.000 0.213 766 L C 2.863 179.698 176.870 -0.058 0.000 1.072 766 L CA 1.606 56.397 54.840 -0.082 0.000 0.755 766 L CB -0.528 41.533 42.059 0.004 0.000 0.889 766 L HN 0.274 nan 8.230 nan 0.000 0.432 767 R N -0.477 119.968 120.500 -0.091 0.000 2.075 767 R HA -0.118 4.223 4.340 0.002 0.000 0.232 767 R C 2.070 178.335 176.300 -0.059 0.000 1.126 767 R CA 1.901 57.965 56.100 -0.059 0.000 0.963 767 R CB 0.032 30.296 30.300 -0.059 0.000 0.858 767 R HN 0.240 nan 8.270 nan 0.000 0.435 768 S N -0.684 114.957 115.700 -0.098 0.000 2.506 768 S HA 0.195 4.666 4.470 0.002 0.000 0.219 768 S C 1.078 175.641 174.600 -0.062 0.000 1.031 768 S CA -0.047 58.108 58.200 -0.076 0.000 0.911 768 S CB 0.645 63.791 63.200 -0.090 0.000 0.812 768 S HN 0.222 nan 8.310 nan 0.000 0.497 769 K N -0.580 119.761 120.400 -0.098 0.000 2.485 769 K HA 0.211 4.532 4.320 0.002 0.000 0.200 769 K C 1.028 177.758 176.600 0.217 0.000 1.344 769 K CA 0.348 56.632 56.287 -0.006 0.000 0.948 769 K CB -0.020 32.405 32.500 -0.126 0.000 1.454 769 K HN 0.285 nan 8.250 nan 0.000 0.502 770 W N 1.535 122.828 121.300 -0.011 0.000 2.630 770 W HA 0.296 4.957 4.660 0.002 0.000 0.275 770 W C 1.116 177.634 176.519 -0.001 0.000 1.192 770 W CA 0.906 58.248 57.345 -0.004 0.000 1.410 770 W CB -0.815 28.646 29.460 0.002 0.000 1.075 770 W HN 0.302 nan 8.180 nan 0.000 0.581 771 G N 0.458 109.393 108.800 0.224 0.000 2.741 771 G HA2 -0.228 3.733 3.960 0.002 0.000 0.222 771 G HA3 -0.228 3.733 3.960 0.002 0.000 0.222 771 G C -2.738 172.251 174.900 0.147 0.000 1.364 771 G CA -1.094 44.084 45.100 0.130 0.000 0.866 771 G HN -0.142 nan 8.290 nan 0.000 0.555 772 P HA 0.228 nan 4.420 nan 0.000 0.262 772 P C 0.884 178.240 177.300 0.094 0.000 1.182 772 P CA -0.128 63.024 63.100 0.086 0.000 0.761 772 P CB 0.319 32.050 31.700 0.052 0.000 0.795 773 L N 2.998 124.285 121.223 0.106 0.000 2.667 773 L HA 0.128 4.469 4.340 0.002 0.000 0.232 773 L C 1.981 178.893 176.870 0.069 0.000 1.138 773 L CA 0.557 55.450 54.840 0.089 0.000 0.921 773 L CB -1.064 41.072 42.059 0.129 0.000 1.180 773 L HN 0.503 nan 8.230 nan 0.000 0.487 774 K N 0.987 121.425 120.400 0.063 0.000 2.071 774 K HA -0.243 4.079 4.320 0.002 0.000 0.217 774 K C 0.922 177.548 176.600 0.043 0.000 1.054 774 K CA 2.121 58.439 56.287 0.052 0.000 0.937 774 K CB 0.225 32.752 32.500 0.045 0.000 0.719 774 K HN 0.314 nan 8.250 nan 0.000 0.454 775 D N 0.017 120.436 120.400 0.031 0.000 2.349 775 D HA -0.061 4.580 4.640 0.002 0.000 0.224 775 D C 0.204 176.508 176.300 0.006 0.000 1.029 775 D CA 0.432 54.443 54.000 0.018 0.000 0.879 775 D CB -0.024 40.782 40.800 0.010 0.000 0.906 775 D HN 0.120 nan 8.370 nan 0.000 0.528 776 N N 1.146 119.851 118.700 0.008 0.000 2.976 776 N HA 0.053 4.794 4.740 0.002 0.000 0.255 776 N C 0.548 176.063 175.510 0.009 0.000 1.312 776 N CA -0.066 52.974 53.050 -0.018 0.000 0.897 776 N CB 0.682 39.138 38.487 -0.051 0.000 1.184 776 N HN -0.006 nan 8.380 nan 0.000 0.497 777 E N 0.356 120.573 120.200 0.028 0.000 2.208 777 E HA -0.129 4.222 4.350 0.002 0.000 0.193 777 E C 1.193 177.767 176.600 -0.045 0.000 0.988 777 E CA 0.660 57.109 56.400 0.081 0.000 0.828 777 E CB 0.387 30.189 29.700 0.170 0.000 0.763 777 E HN 0.567 nan 8.360 nan 0.000 0.478 778 Q N 0.144 119.887 119.800 -0.096 0.000 2.045 778 Q HA -0.182 4.160 4.340 0.002 0.000 0.206 778 Q C 2.067 177.988 176.000 -0.131 0.000 0.991 778 Q CA 2.030 57.743 55.803 -0.151 0.000 0.851 778 Q CB -0.003 28.643 28.738 -0.153 0.000 0.911 778 Q HN 0.209 nan 8.270 nan 0.000 0.418 779 T N 0.853 115.341 114.554 -0.110 0.000 2.777 779 T HA -0.080 4.271 4.350 0.002 0.000 0.266 779 T C 1.795 176.545 174.700 0.083 0.000 1.040 779 T CA 0.944 62.995 62.100 -0.083 0.000 1.141 779 T CB -0.123 68.668 68.868 -0.129 0.000 0.868 779 T HN 0.224 nan 8.240 nan 0.000 0.444 780 I N 1.111 121.742 120.570 0.101 0.000 2.142 780 I HA -0.132 4.040 4.170 0.002 0.000 0.240 780 I C 2.928 179.122 176.117 0.127 0.000 1.078 780 I CA 1.415 62.823 61.300 0.180 0.000 1.343 780 I CB -0.901 37.225 38.000 0.210 0.000 1.046 780 I HN 0.315 nan 8.210 nan 0.000 0.405 781 G N 0.687 109.468 108.800 -0.032 0.000 2.476 781 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 781 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 781 G C 1.673 176.488 174.900 -0.142 0.000 1.164 781 G CA 0.765 45.714 45.100 -0.252 0.000 0.768 781 G HN 0.369 nan 8.290 nan 0.000 0.560 782 F N 0.172 119.952 119.950 -0.283 0.000 2.126 782 F HA -0.098 4.430 4.527 0.002 0.000 0.299 782 F C 2.383 177.959 175.800 -0.373 0.000 1.096 782 F CA 1.595 59.371 58.000 -0.374 0.000 1.255 782 F CB 0.017 38.691 39.000 -0.544 0.000 0.997 782 F HN 0.235 nan 8.300 nan 0.000 0.479 783 Y N -1.089 119.236 120.300 0.043 0.000 2.448 783 Y HA -0.060 4.491 4.550 0.002 0.000 0.289 783 Y C 2.486 178.382 175.900 -0.006 0.000 1.114 783 Y CA 0.975 59.073 58.100 -0.004 0.000 1.235 783 Y CB -0.674 37.881 38.460 0.158 0.000 1.045 783 Y HN -0.098 nan 8.280 nan 0.000 0.554 784 T N 0.291 114.925 114.554 0.133 0.000 2.746 784 T HA -0.207 4.144 4.350 0.002 0.000 0.267 784 T C 1.887 176.627 174.700 0.066 0.000 1.039 784 T CA 1.523 63.694 62.100 0.118 0.000 1.142 784 T CB -0.163 68.778 68.868 0.122 0.000 0.866 784 T HN 0.227 nan 8.240 nan 0.000 0.444 785 K N 0.756 121.142 120.400 -0.023 0.000 2.097 785 K HA -0.139 4.182 4.320 0.002 0.000 0.206 785 K C 2.352 178.931 176.600 -0.036 0.000 1.049 785 K CA 1.282 57.547 56.287 -0.037 0.000 0.933 785 K CB -0.033 32.398 32.500 -0.114 0.000 0.717 785 K HN 0.422 nan 8.250 nan 0.000 0.442 786 Q N 0.198 119.949 119.800 -0.080 0.000 2.083 786 Q HA -0.103 4.238 4.340 0.002 0.000 0.198 786 Q C 2.203 178.220 176.000 0.028 0.000 0.969 786 Q CA 1.365 57.143 55.803 -0.042 0.000 0.838 786 Q CB -0.087 28.602 28.738 -0.082 0.000 0.900 786 Q HN 0.345 nan 8.270 nan 0.000 0.436 787 I N 0.816 121.415 120.570 0.049 0.000 2.208 787 I HA -0.317 3.854 4.170 0.002 0.000 0.245 787 I C 2.187 178.314 176.117 0.016 0.000 1.097 787 I CA 1.209 62.533 61.300 0.041 0.000 1.363 787 I CB -0.208 37.829 38.000 0.061 0.000 1.051 787 I HN 0.185 nan 8.210 nan 0.000 0.413 788 L N 0.046 121.291 121.223 0.038 0.000 2.093 788 L HA -0.203 4.138 4.340 0.002 0.000 0.208 788 L C 2.504 179.374 176.870 0.000 0.000 1.085 788 L CA 1.397 56.255 54.840 0.030 0.000 0.755 788 L CB -0.436 41.676 42.059 0.089 0.000 0.904 788 L HN 0.263 nan 8.230 nan 0.000 0.435 789 E N -0.386 119.828 120.200 0.024 0.000 2.106 789 E HA -0.153 4.198 4.350 0.002 0.000 0.192 789 E C 2.192 178.754 176.600 -0.064 0.000 0.984 789 E CA 0.941 57.368 56.400 0.046 0.000 0.806 789 E CB -0.249 29.531 29.700 0.134 0.000 0.750 789 E HN 0.552 nan 8.360 nan 0.000 0.458 790 G N 1.296 110.067 108.800 -0.048 0.000 2.418 790 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 790 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 790 G C 1.578 176.380 174.900 -0.162 0.000 1.158 790 G CA 0.425 45.433 45.100 -0.153 0.000 0.771 790 G HN 0.085 nan 8.290 nan 0.000 0.545 791 L N 0.103 121.225 121.223 -0.168 0.000 2.056 791 L HA -0.070 4.271 4.340 0.002 0.000 0.207 791 L C 3.084 179.712 176.870 -0.404 0.000 1.078 791 L CA 1.339 55.968 54.840 -0.350 0.000 0.749 791 L CB -0.394 41.442 42.059 -0.372 0.000 0.901 791 L HN 0.274 nan 8.230 nan 0.000 0.433 792 K N -0.355 119.931 120.400 -0.191 0.000 2.032 792 K HA -0.278 4.043 4.320 0.002 0.000 0.209 792 K C 2.081 178.644 176.600 -0.062 0.000 1.048 792 K CA 1.774 58.015 56.287 -0.076 0.000 0.927 792 K CB -0.799 31.695 32.500 -0.010 0.000 0.712 792 K HN 0.483 nan 8.250 nan 0.000 0.441 793 Y N 0.869 121.017 120.300 -0.253 0.000 2.128 793 Y HA -0.130 4.420 4.550 0.001 0.000 0.284 793 Y C 1.981 177.798 175.900 -0.139 0.000 1.154 793 Y CA 2.242 60.191 58.100 -0.252 0.000 1.149 793 Y CB -0.210 37.909 38.460 -0.569 0.000 0.976 793 Y HN 0.106 nan 8.280 nan 0.000 0.505 794 L N -0.892 120.305 121.223 -0.043 0.000 2.017 794 L HA -0.280 4.061 4.340 0.002 0.000 0.208 794 L C 2.433 179.315 176.870 0.020 0.000 1.073 794 L CA 1.912 56.730 54.840 -0.036 0.000 0.745 794 L CB -0.883 41.195 42.059 0.031 0.000 0.894 794 L HN 0.381 nan 8.230 nan 0.000 0.432 795 H N -0.720 118.316 119.070 -0.057 0.000 2.389 795 H HA -0.144 4.413 4.556 0.002 0.000 0.299 795 H C 1.608 176.891 175.328 -0.076 0.000 1.081 795 H CA 0.788 56.810 56.048 -0.044 0.000 1.345 795 H CB 0.205 29.960 29.762 -0.011 0.000 1.393 795 H HN 0.326 nan 8.280 nan 0.000 0.520 796 D N 0.215 120.624 120.400 0.015 0.000 2.310 796 D HA -0.079 4.562 4.640 0.002 0.000 0.212 796 D C 0.857 177.085 176.300 -0.120 0.000 0.965 796 D CA 0.726 54.693 54.000 -0.055 0.000 0.879 796 D CB -0.180 40.575 40.800 -0.076 0.000 0.921 796 D HN 0.419 nan 8.370 nan 0.000 0.510 797 N N 0.810 119.401 118.700 -0.182 0.000 2.279 797 N HA -0.005 4.736 4.740 0.002 0.000 0.226 797 N C -0.259 175.194 175.510 -0.095 0.000 1.126 797 N CA 0.023 52.963 53.050 -0.183 0.000 0.846 797 N CB 0.793 39.090 38.487 -0.317 0.000 1.050 797 N HN -0.103 nan 8.380 nan 0.000 0.502 798 Q N 0.298 120.068 119.800 -0.051 0.000 2.453 798 Q HA -0.126 4.216 4.340 0.002 0.000 0.294 798 Q C -1.000 174.987 176.000 -0.022 0.000 1.295 798 Q CA 0.783 56.566 55.803 -0.032 0.000 0.853 798 Q CB -1.567 27.148 28.738 -0.037 0.000 1.193 798 Q HN 0.507 nan 8.270 nan 0.000 0.461 799 I N -0.137 120.436 120.570 0.004 0.000 2.433 799 I HA 0.473 4.644 4.170 0.002 0.000 0.292 799 I C 0.275 176.457 176.117 0.107 0.000 1.001 799 I CA -1.365 59.944 61.300 0.015 0.000 1.119 799 I CB 1.613 39.601 38.000 -0.020 0.000 1.289 799 I HN -0.014 nan 8.210 nan 0.000 0.438 800 V N 2.732 122.691 119.914 0.074 0.000 2.612 800 V HA 0.373 4.494 4.120 0.002 0.000 0.301 800 V C 0.741 176.897 176.094 0.102 0.000 1.046 800 V CA -0.350 62.035 62.300 0.143 0.000 0.946 800 V CB 1.612 33.492 31.823 0.095 0.000 1.003 800 V HN 0.796 nan 8.190 nan 0.000 0.459 801 H N 3.720 122.837 119.070 0.077 0.000 2.355 801 H HA 0.151 4.708 4.556 0.002 0.000 0.303 801 H C 1.416 176.715 175.328 -0.048 0.000 1.061 801 H CA 1.902 57.961 56.048 0.018 0.000 1.368 801 H CB 0.356 30.144 29.762 0.043 0.000 1.412 801 H HN 0.873 nan 8.280 nan 0.000 0.523 802 R N -0.603 120.009 120.500 0.187 0.000 3.840 802 R HA -0.151 4.190 4.340 0.002 0.000 0.464 802 R C -0.624 175.726 176.300 0.084 0.000 0.986 802 R CA 1.118 57.172 56.100 -0.076 0.000 1.305 802 R CB -1.535 28.430 30.300 -0.558 0.000 1.950 802 R HN 0.311 nan 8.270 nan 0.000 0.526 803 D N 0.325 120.959 120.400 0.390 0.000 3.256 803 D HA 0.173 4.814 4.640 0.002 0.000 0.332 803 D C -0.513 175.842 176.300 0.091 0.000 1.327 803 D CA -0.279 53.860 54.000 0.232 0.000 0.735 803 D CB 0.273 41.163 40.800 0.149 0.000 1.280 803 D HN 0.019 nan 8.370 nan 0.000 0.572 804 I N 2.524 123.066 120.570 -0.046 0.000 2.587 804 I HA 0.119 4.290 4.170 0.002 0.000 0.284 804 I C 0.791 176.811 176.117 -0.160 0.000 1.134 804 I CA 0.686 61.859 61.300 -0.211 0.000 1.410 804 I CB -0.204 37.725 38.000 -0.117 0.000 1.392 804 I HN 0.248 nan 8.210 nan 0.000 0.545 805 K N 3.205 123.465 120.400 -0.234 0.000 2.658 805 K HA 0.429 4.750 4.320 0.002 0.000 0.293 805 K C 0.554 177.072 176.600 -0.136 0.000 1.026 805 K CA -0.580 55.491 56.287 -0.359 0.000 0.871 805 K CB 0.279 32.182 32.500 -0.996 0.000 1.524 805 K HN 0.281 nan 8.250 nan 0.000 0.400 806 G N 0.414 109.191 108.800 -0.040 0.000 2.422 806 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 806 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 806 G C 0.623 175.497 174.900 -0.042 0.000 1.146 806 G CA 1.251 46.350 45.100 -0.003 0.000 0.769 806 G HN 0.718 nan 8.290 nan 0.000 0.547 807 D N 0.856 121.223 120.400 -0.055 0.000 2.190 807 D HA -0.082 4.559 4.640 0.002 0.000 0.200 807 D C 1.598 177.878 176.300 -0.034 0.000 0.992 807 D CA 0.805 54.776 54.000 -0.048 0.000 0.854 807 D CB -0.050 40.721 40.800 -0.048 0.000 0.936 807 D HN 0.199 nan 8.370 nan 0.000 0.462 808 N N -0.385 118.294 118.700 -0.036 0.000 2.235 808 N HA 0.056 4.797 4.740 0.002 0.000 0.209 808 N C -0.716 174.797 175.510 0.004 0.000 1.122 808 N CA 0.031 53.087 53.050 0.010 0.000 0.845 808 N CB 1.488 40.000 38.487 0.042 0.000 1.004 808 N HN -0.039 nan 8.380 nan 0.000 0.499 809 V N 2.030 121.933 119.914 -0.018 0.000 2.378 809 V HA 0.401 4.522 4.120 0.002 0.000 0.288 809 V C -0.260 175.823 176.094 -0.017 0.000 1.016 809 V CA -0.661 61.633 62.300 -0.010 0.000 0.840 809 V CB 1.877 33.692 31.823 -0.013 0.000 0.994 809 V HN 0.001 nan 8.190 nan 0.000 0.431 810 L N 6.386 127.613 121.223 0.006 0.000 2.296 810 L HA 0.616 4.957 4.340 0.002 0.000 0.286 810 L C -0.496 176.384 176.870 0.017 0.000 1.023 810 L CA -0.355 54.485 54.840 -0.000 0.000 0.812 810 L CB 1.726 43.796 42.059 0.019 0.000 1.223 810 L HN 0.451 nan 8.230 nan 0.000 0.421 811 I N 3.175 123.742 120.570 -0.005 0.000 2.354 811 I HA 0.206 4.377 4.170 0.002 0.000 0.292 811 I C 0.083 176.266 176.117 0.111 0.000 0.989 811 I CA -0.513 60.815 61.300 0.046 0.000 1.188 811 I CB 1.566 39.533 38.000 -0.055 0.000 1.342 811 I HN 0.565 nan 8.210 nan 0.000 0.457 812 N N 4.756 123.560 118.700 0.174 0.000 2.399 812 N HA 0.014 4.755 4.740 0.002 0.000 0.259 812 N C 0.971 176.651 175.510 0.284 0.000 1.160 812 N CA 0.049 53.233 53.050 0.223 0.000 0.946 812 N CB 1.010 39.616 38.487 0.198 0.000 1.156 812 N HN 0.702 nan 8.380 nan 0.000 0.489 813 T N 1.103 115.824 114.554 0.278 0.000 3.148 813 T HA 0.020 4.371 4.350 0.002 0.000 0.253 813 T C 0.947 175.637 174.700 -0.016 0.000 1.134 813 T CA 0.686 62.880 62.100 0.156 0.000 1.051 813 T CB -0.303 68.592 68.868 0.045 0.000 0.959 813 T HN 0.458 nan 8.240 nan 0.000 0.525 814 Y N 1.375 121.747 120.300 0.121 0.000 2.481 814 Y HA 0.309 4.860 4.550 0.002 0.000 0.258 814 Y C 2.662 178.614 175.900 0.087 0.000 1.103 814 Y CA 0.101 58.254 58.100 0.088 0.000 1.287 814 Y CB 0.479 38.977 38.460 0.064 0.000 1.108 814 Y HN 0.452 nan 8.280 nan 0.000 0.529 815 S N -2.558 113.296 115.700 0.257 0.000 2.593 815 S HA 0.391 4.863 4.470 0.002 0.000 0.235 815 S C 1.734 176.475 174.600 0.235 0.000 1.059 815 S CA 0.411 58.729 58.200 0.196 0.000 0.953 815 S CB 0.455 63.755 63.200 0.166 0.000 0.897 815 S HN 0.446 nan 8.310 nan 0.000 0.507 816 G N 1.226 110.214 108.800 0.313 0.000 2.162 816 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 816 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 816 G C 0.055 175.216 174.900 0.436 0.000 0.976 816 G CA 0.115 45.519 45.100 0.508 0.000 0.655 816 G HN 0.913 nan 8.290 nan 0.000 0.533 817 V N 1.674 121.743 119.914 0.259 0.000 2.479 817 V HA 0.432 4.553 4.120 0.002 0.000 0.281 817 V C 0.994 177.200 176.094 0.187 0.000 1.031 817 V CA 0.089 62.482 62.300 0.155 0.000 1.038 817 V CB 1.391 33.268 31.823 0.090 0.000 0.981 817 V HN 0.498 nan 8.190 nan 0.000 0.478 818 L N 6.279 127.607 121.223 0.174 0.000 2.292 818 L HA 0.506 4.847 4.340 0.002 0.000 0.284 818 L C -0.002 176.926 176.870 0.096 0.000 1.065 818 L CA -0.263 54.670 54.840 0.155 0.000 0.806 818 L CB 0.748 42.930 42.059 0.204 0.000 1.175 818 L HN 0.577 nan 8.230 nan 0.000 0.431 819 K N 6.176 126.625 120.400 0.082 0.000 2.450 819 K HA 0.459 4.780 4.320 0.002 0.000 0.257 819 K C -0.918 175.726 176.600 0.074 0.000 0.953 819 K CA -0.475 55.858 56.287 0.077 0.000 0.844 819 K CB 1.851 34.395 32.500 0.074 0.000 1.103 819 K HN 0.564 nan 8.250 nan 0.000 0.429 820 I N 2.068 122.685 120.570 0.078 0.000 2.533 820 I HA -0.034 4.137 4.170 0.002 0.000 0.284 820 I C 0.506 176.709 176.117 0.143 0.000 1.109 820 I CA 0.289 61.638 61.300 0.081 0.000 1.412 820 I CB 1.036 39.073 38.000 0.061 0.000 1.396 820 I HN 0.470 nan 8.210 nan 0.000 0.543 821 S N 5.610 121.407 115.700 0.161 0.000 2.457 821 S HA 0.216 4.687 4.470 0.002 0.000 0.289 821 S C 0.270 175.061 174.600 0.318 0.000 1.163 821 S CA -0.623 57.700 58.200 0.204 0.000 1.078 821 S CB 0.437 63.717 63.200 0.134 0.000 0.987 821 S HN 0.794 nan 8.310 nan 0.000 0.482 822 D N 3.796 124.367 120.400 0.285 0.000 2.563 822 D HA 0.008 4.649 4.640 0.002 0.000 0.256 822 D C -0.458 175.870 176.300 0.048 0.000 1.400 822 D CA -0.318 53.743 54.000 0.102 0.000 0.800 822 D CB -0.409 40.457 40.800 0.111 0.000 1.145 822 D HN 0.445 nan 8.370 nan 0.000 0.501 823 F N 1.613 121.587 119.950 0.040 0.000 2.462 823 F HA 0.468 4.996 4.527 0.002 0.000 0.360 823 F C 1.544 177.286 175.800 -0.096 0.000 1.134 823 F CA 1.739 59.683 58.000 -0.094 0.000 1.148 823 F CB 0.890 39.777 39.000 -0.188 0.000 1.147 823 F HN 0.255 nan 8.300 nan 0.000 0.550 824 G N 2.504 111.263 108.800 -0.069 0.000 3.180 824 G HA2 -0.298 3.663 3.960 0.002 0.000 0.197 824 G HA3 -0.298 3.663 3.960 0.002 0.000 0.197 824 G C 1.085 175.914 174.900 -0.118 0.000 1.149 824 G CA 0.223 45.309 45.100 -0.024 0.000 0.847 824 G HN 0.718 nan 8.290 nan 0.000 0.469 825 T N -0.185 114.257 114.554 -0.186 0.000 2.939 825 T HA 0.358 4.709 4.350 0.002 0.000 0.254 825 T C 1.742 176.266 174.700 -0.294 0.000 1.041 825 T CA 1.658 63.612 62.100 -0.243 0.000 1.142 825 T CB -0.302 68.379 68.868 -0.312 0.000 0.874 825 T HN 1.652 nan 8.240 nan 0.000 0.452 826 S N 1.405 116.896 115.700 -0.349 0.000 2.585 826 S HA 0.577 5.048 4.470 0.002 0.000 0.273 826 S C -0.356 174.135 174.600 -0.182 0.000 1.339 826 S CA -0.196 57.844 58.200 -0.267 0.000 1.028 826 S CB 0.592 63.646 63.200 -0.243 0.000 0.906 826 S HN 1.044 nan 8.310 nan 0.000 0.528 827 K N 2.128 122.449 120.400 -0.132 0.000 2.543 827 K HA 0.543 4.865 4.320 0.002 0.000 0.255 827 K C -0.469 176.091 176.600 -0.067 0.000 0.934 827 K CA -0.857 55.369 56.287 -0.101 0.000 0.810 827 K CB 1.052 33.495 32.500 -0.095 0.000 1.315 827 K HN 0.972 nan 8.250 nan 0.000 0.433 828 R N 1.846 122.309 120.500 -0.061 0.000 2.623 828 R HA 0.205 4.546 4.340 0.002 0.000 0.271 828 R C 0.760 177.041 176.300 -0.032 0.000 1.043 828 R CA -0.059 56.014 56.100 -0.044 0.000 1.083 828 R CB 0.137 30.410 30.300 -0.043 0.000 0.974 828 R HN 0.719 nan 8.270 nan 0.000 0.436 829 L N 3.048 124.256 121.223 -0.025 0.000 2.046 829 L HA -0.104 4.237 4.340 0.002 0.000 0.208 829 L C 1.297 178.158 176.870 -0.014 0.000 1.077 829 L CA 1.512 56.342 54.840 -0.017 0.000 0.747 829 L CB -0.472 41.575 42.059 -0.021 0.000 0.896 829 L HN 0.775 nan 8.230 nan 0.000 0.432 840 T N 1.625 116.218 114.554 0.064 0.000 2.916 840 T HA 0.690 5.041 4.350 0.002 0.000 0.298 840 T C 0.610 175.379 174.700 0.115 0.000 1.031 840 T CA 0.067 62.264 62.100 0.162 0.000 0.993 840 T CB 1.601 70.555 68.868 0.145 0.000 1.045 840 T HN 1.749 nan 8.240 nan 0.000 0.454 841 G N 1.344 110.258 108.800 0.191 0.000 2.508 841 G HA2 0.467 4.428 3.960 0.002 0.000 0.278 841 G HA3 0.467 4.428 3.960 0.002 0.000 0.278 841 G C -0.117 174.888 174.900 0.175 0.000 1.389 841 G CA -0.504 44.690 45.100 0.156 0.000 1.050 841 G HN 0.666 nan 8.290 nan 0.000 0.522 842 T N 1.222 115.878 114.554 0.169 0.000 2.901 842 T HA 0.082 4.433 4.350 0.002 0.000 0.301 842 T C 1.498 176.369 174.700 0.285 0.000 1.012 842 T CA -0.652 61.563 62.100 0.192 0.000 1.135 842 T CB 1.193 70.150 68.868 0.147 0.000 0.936 842 T HN 0.154 nan 8.240 nan 0.000 0.539 843 L N 2.704 124.069 121.223 0.236 0.000 2.046 843 L HA -0.088 4.253 4.340 0.002 0.000 0.208 843 L C 2.474 179.497 176.870 0.255 0.000 1.077 843 L CA 1.921 56.880 54.840 0.198 0.000 0.747 843 L CB -1.173 40.964 42.059 0.130 0.000 0.896 843 L HN 0.722 nan 8.230 nan 0.000 0.432 844 Q N -2.067 117.934 119.800 0.335 0.000 2.297 844 Q HA -0.161 4.180 4.340 0.002 0.000 0.204 844 Q C 1.370 177.584 176.000 0.358 0.000 0.962 844 Q CA 1.178 57.181 55.803 0.334 0.000 0.879 844 Q CB -0.010 28.876 28.738 0.247 0.000 0.947 844 Q HN 0.482 nan 8.270 nan 0.000 0.462 845 Y N -0.924 119.582 120.300 0.344 0.000 2.457 845 Y HA 0.238 4.789 4.550 0.002 0.000 0.263 845 Y C 0.487 176.687 175.900 0.501 0.000 1.164 845 Y CA -0.229 58.118 58.100 0.412 0.000 1.274 845 Y CB 0.229 38.871 38.460 0.303 0.000 1.097 845 Y HN 0.062 nan 8.280 nan 0.000 0.523 846 M N 1.265 121.153 119.600 0.480 0.000 2.227 846 M HA 0.268 4.750 4.480 0.002 0.000 0.349 846 M C 0.527 176.815 176.300 -0.019 0.000 1.443 846 M CA -0.268 55.180 55.300 0.246 0.000 1.110 846 M CB 0.402 33.071 32.600 0.115 0.000 1.773 846 M HN 0.259 nan 8.290 nan 0.000 0.463 847 A N 7.301 129.944 122.820 -0.295 0.000 2.406 847 A HA 0.289 4.610 4.320 0.002 0.000 0.243 847 A C -1.601 175.530 177.584 -0.754 0.000 1.082 847 A CA -1.181 50.225 52.037 -1.050 0.000 0.786 847 A CB -0.388 18.275 19.000 -0.562 0.000 1.029 847 A HN 0.657 nan 8.150 nan 0.000 0.495 848 P HA -0.229 nan 4.420 nan 0.000 0.215 848 P C 1.166 178.266 177.300 -0.334 0.000 1.157 848 P CA 1.727 64.525 63.100 -0.503 0.000 0.868 848 P CB -0.118 31.311 31.700 -0.452 0.000 0.788 849 E N 0.135 120.146 120.200 -0.315 0.000 2.147 849 E HA -0.196 4.155 4.350 0.002 0.000 0.199 849 E C 1.817 178.263 176.600 -0.256 0.000 1.005 849 E CA 1.361 57.619 56.400 -0.236 0.000 0.810 849 E CB -1.023 28.556 29.700 -0.201 0.000 0.736 849 E HN 0.174 nan 8.360 nan 0.000 0.460 850 I N 1.677 122.042 120.570 -0.341 0.000 2.233 850 I HA -0.190 3.981 4.170 0.002 0.000 0.243 850 I C 2.700 178.681 176.117 -0.227 0.000 1.093 850 I CA 0.397 61.471 61.300 -0.377 0.000 1.380 850 I CB -1.129 36.539 38.000 -0.553 0.000 1.067 850 I HN 0.073 nan 8.210 nan 0.000 0.413 851 I N 1.931 122.378 120.570 -0.206 0.000 2.118 851 I HA -0.312 3.859 4.170 0.002 0.000 0.241 851 I C 2.304 178.346 176.117 -0.126 0.000 1.070 851 I CA 2.263 63.475 61.300 -0.147 0.000 1.327 851 I CB -1.391 36.513 38.000 -0.160 0.000 1.034 851 I HN 0.365 nan 8.210 nan 0.000 0.405 852 D N 0.136 120.453 120.400 -0.138 0.000 2.183 852 D HA -0.115 4.527 4.640 0.002 0.000 0.205 852 D C 1.923 178.167 176.300 -0.093 0.000 0.962 852 D CA 0.870 54.806 54.000 -0.108 0.000 0.849 852 D CB -0.348 40.389 40.800 -0.105 0.000 0.978 852 D HN 0.039 nan 8.370 nan 0.000 0.488 853 K N -0.814 119.522 120.400 -0.107 0.000 2.323 853 K HA 0.485 4.806 4.320 0.002 0.000 0.197 853 K C 1.258 177.816 176.600 -0.070 0.000 1.043 853 K CA 0.436 56.672 56.287 -0.085 0.000 0.997 853 K CB -0.015 32.429 32.500 -0.092 0.000 0.807 853 K HN 0.620 nan 8.250 nan 0.000 0.497 854 G N 0.495 109.244 108.800 -0.085 0.000 2.615 854 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 854 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 854 G C -2.167 172.719 174.900 -0.023 0.000 1.339 854 G CA -0.272 44.802 45.100 -0.044 0.000 0.884 854 G HN 0.151 nan 8.290 nan 0.000 0.559 855 P HA 0.010 nan 4.420 nan 0.000 0.219 855 P C 2.279 179.669 177.300 0.150 0.000 1.146 855 P CA 3.082 66.305 63.100 0.205 0.000 0.808 855 P CB -0.294 31.499 31.700 0.154 0.000 0.779 856 R N 0.231 120.763 120.500 0.054 0.000 2.170 856 R HA -0.056 4.285 4.340 0.002 0.000 0.242 856 R C 2.313 178.617 176.300 0.006 0.000 1.145 856 R CA 1.959 58.075 56.100 0.026 0.000 0.984 856 R CB -2.329 27.971 30.300 -0.000 0.000 0.869 856 R HN 0.403 nan 8.270 nan 0.000 0.455 857 G N -1.714 107.057 108.800 -0.048 0.000 2.985 857 G HA2 0.191 4.152 3.960 0.002 0.000 0.209 857 G HA3 0.191 4.152 3.960 0.002 0.000 0.209 857 G C 0.054 174.872 174.900 -0.137 0.000 1.165 857 G CA -0.444 44.589 45.100 -0.112 0.000 0.776 857 G HN 0.591 nan 8.290 nan 0.000 0.541 858 Y N 0.900 121.191 120.300 -0.015 0.000 2.496 858 Y HA 0.410 4.961 4.550 0.002 0.000 0.334 858 Y C 1.115 177.006 175.900 -0.015 0.000 1.080 858 Y CA 0.652 58.750 58.100 -0.003 0.000 1.355 858 Y CB 1.240 39.706 38.460 0.011 0.000 1.193 858 Y HN 0.142 nan 8.280 nan 0.000 0.523 859 G N 2.500 111.385 108.800 0.141 0.000 2.827 859 G HA2 0.235 4.196 3.960 0.002 0.000 0.296 859 G HA3 0.235 4.196 3.960 0.002 0.000 0.296 859 G C -0.187 174.720 174.900 0.012 0.000 1.362 859 G CA -0.912 44.216 45.100 0.046 0.000 0.809 859 G HN 0.501 nan 8.290 nan 0.000 0.522 860 K N -0.367 119.940 120.400 -0.155 0.000 2.032 860 K HA -0.114 4.207 4.320 0.002 0.000 0.209 860 K C 2.762 179.313 176.600 -0.083 0.000 1.048 860 K CA 1.703 57.744 56.287 -0.410 0.000 0.927 860 K CB -0.259 31.856 32.500 -0.641 0.000 0.712 860 K HN 0.417 nan 8.250 nan 0.000 0.441 861 A N 1.672 124.482 122.820 -0.018 0.000 1.917 861 A HA -0.218 4.103 4.320 0.002 0.000 0.219 861 A C 2.400 180.076 177.584 0.154 0.000 1.182 861 A CA 2.108 54.185 52.037 0.068 0.000 0.633 861 A CB -0.838 18.186 19.000 0.040 0.000 0.819 861 A HN 0.380 nan 8.150 nan 0.000 0.448 862 A N -0.577 122.328 122.820 0.141 0.000 2.019 862 A HA -0.154 4.167 4.320 0.002 0.000 0.219 862 A C 1.734 179.521 177.584 0.338 0.000 1.164 862 A CA 1.810 53.968 52.037 0.201 0.000 0.644 862 A CB -0.469 18.599 19.000 0.114 0.000 0.805 862 A HN 0.469 nan 8.150 nan 0.000 0.449 863 D N -0.403 120.191 120.400 0.322 0.000 2.183 863 D HA -0.065 4.576 4.640 0.002 0.000 0.203 863 D C 1.597 178.067 176.300 0.284 0.000 0.969 863 D CA 0.811 55.012 54.000 0.334 0.000 0.842 863 D CB -0.163 40.889 40.800 0.419 0.000 0.957 863 D HN 0.359 nan 8.370 nan 0.000 0.484 864 I N 0.463 121.192 120.570 0.266 0.000 2.439 864 I HA -0.151 4.020 4.170 0.002 0.000 0.251 864 I C 2.124 178.343 176.117 0.170 0.000 1.139 864 I CA 0.431 61.832 61.300 0.168 0.000 1.438 864 I CB -0.403 37.664 38.000 0.112 0.000 1.085 864 I HN 0.207 nan 8.210 nan 0.000 0.427 865 W N 1.074 122.443 121.300 0.116 0.000 2.333 865 W HA -0.261 4.400 4.660 0.002 0.000 0.316 865 W C 2.458 179.141 176.519 0.273 0.000 1.215 865 W CA 1.947 59.416 57.345 0.206 0.000 1.278 865 W CB -0.542 29.058 29.460 0.233 0.000 1.154 865 W HN 0.077 nan 8.180 nan 0.000 0.486 866 S N 1.212 117.219 115.700 0.513 0.000 2.370 866 S HA -0.243 4.228 4.470 0.002 0.000 0.226 866 S C 1.711 176.493 174.600 0.305 0.000 1.033 866 S CA 1.550 60.031 58.200 0.468 0.000 1.011 866 S CB -0.896 62.556 63.200 0.420 0.000 0.852 866 S HN 0.294 nan 8.310 nan 0.000 0.457 867 L N 2.263 123.595 121.223 0.182 0.000 1.990 867 L HA -0.092 4.249 4.340 0.002 0.000 0.213 867 L C 2.292 179.180 176.870 0.029 0.000 1.072 867 L CA 2.332 57.232 54.840 0.099 0.000 0.755 867 L CB -1.434 40.662 42.059 0.063 0.000 0.889 867 L HN 0.299 nan 8.230 nan 0.000 0.432 868 G N -1.243 107.468 108.800 -0.149 0.000 2.469 868 G HA2 -0.315 3.646 3.960 0.002 0.000 0.219 868 G HA3 -0.315 3.646 3.960 0.002 0.000 0.219 868 G C 1.575 176.429 174.900 -0.078 0.000 1.150 868 G CA 1.184 45.992 45.100 -0.488 0.000 0.763 868 G HN 0.589 nan 8.290 nan 0.000 0.561 869 C N 0.602 119.984 119.300 0.137 0.000 2.440 869 C HA -0.002 4.459 4.460 0.002 0.000 0.278 869 C C 3.227 178.276 174.990 0.098 0.000 1.295 869 C CA 1.459 60.519 59.018 0.071 0.000 1.738 869 C CB -1.084 26.602 27.740 -0.091 0.000 1.987 869 C HN 0.469 nan 8.230 nan 0.000 0.492 870 T N 1.561 116.267 114.554 0.253 0.000 2.788 870 T HA -0.086 4.265 4.350 0.002 0.000 0.268 870 T C 1.574 176.373 174.700 0.165 0.000 1.044 870 T CA 1.324 63.588 62.100 0.273 0.000 1.139 870 T CB -0.298 68.708 68.868 0.231 0.000 0.867 870 T HN 0.512 nan 8.240 nan 0.000 0.454 871 I N 0.655 121.293 120.570 0.114 0.000 2.315 871 I HA -0.108 4.063 4.170 0.002 0.000 0.248 871 I C 2.071 178.234 176.117 0.077 0.000 1.117 871 I CA 0.705 62.061 61.300 0.093 0.000 1.404 871 I CB -0.360 37.672 38.000 0.053 0.000 1.071 871 I HN 0.162 nan 8.210 nan 0.000 0.419 872 I N 0.784 121.394 120.570 0.066 0.000 2.226 872 I HA -0.268 3.903 4.170 0.002 0.000 0.245 872 I C 2.525 178.679 176.117 0.062 0.000 1.100 872 I CA 1.494 62.823 61.300 0.049 0.000 1.374 872 I CB -1.298 36.705 38.000 0.005 0.000 1.057 872 I HN 0.373 nan 8.210 nan 0.000 0.413 873 E N 0.817 121.065 120.200 0.079 0.000 2.049 873 E HA -0.260 4.091 4.350 0.002 0.000 0.198 873 E C 2.378 179.049 176.600 0.119 0.000 1.007 873 E CA 1.734 58.202 56.400 0.114 0.000 0.809 873 E CB -0.028 29.786 29.700 0.191 0.000 0.749 873 E HN 0.371 nan 8.360 nan 0.000 0.450 874 M N 0.174 119.855 119.600 0.136 0.000 2.065 874 M HA -0.203 4.278 4.480 0.002 0.000 0.259 874 M C 2.560 178.940 176.300 0.134 0.000 1.069 874 M CA 1.732 57.127 55.300 0.158 0.000 1.110 874 M CB -0.410 32.300 32.600 0.182 0.000 1.328 874 M HN 0.237 nan 8.290 nan 0.000 0.405 875 A N 0.332 123.216 122.820 0.106 0.000 1.908 875 A HA -0.180 4.141 4.320 0.002 0.000 0.218 875 A C 2.240 179.870 177.584 0.076 0.000 1.181 875 A CA 2.470 54.557 52.037 0.084 0.000 0.627 875 A CB -1.223 17.813 19.000 0.061 0.000 0.818 875 A HN 0.645 nan 8.150 nan 0.000 0.445 876 T N -4.789 109.811 114.554 0.076 0.000 3.051 876 T HA 0.384 4.735 4.350 0.002 0.000 0.255 876 T C 1.461 176.184 174.700 0.037 0.000 1.085 876 T CA 1.127 63.266 62.100 0.065 0.000 1.109 876 T CB -0.099 68.829 68.868 0.100 0.000 0.921 876 T HN 1.770 nan 8.240 nan 0.000 0.488 877 G N 0.612 109.448 108.800 0.060 0.000 2.179 877 G HA2 -0.195 3.766 3.960 0.002 0.000 0.257 877 G HA3 -0.195 3.766 3.960 0.002 0.000 0.257 877 G C 0.031 174.941 174.900 0.015 0.000 1.010 877 G CA 0.412 45.541 45.100 0.049 0.000 0.736 877 G HN 0.824 nan 8.290 nan 0.000 0.513 878 K N -1.125 119.289 120.400 0.024 0.000 2.555 878 K HA 0.690 5.011 4.320 0.002 0.000 0.279 878 K C -2.863 173.792 176.600 0.092 0.000 0.986 878 K CA -1.016 55.278 56.287 0.012 0.000 0.880 878 K CB 2.281 34.697 32.500 -0.141 0.000 1.474 878 K HN 0.031 nan 8.250 nan 0.000 0.433 879 P HA 0.237 nan 4.420 nan 0.000 0.268 879 P C -2.594 174.752 177.300 0.077 0.000 1.205 879 P CA -1.168 62.011 63.100 0.132 0.000 0.771 879 P CB -0.235 31.576 31.700 0.186 0.000 0.858 880 P HA 0.018 nan 4.420 nan 0.000 0.267 880 P C -0.290 176.945 177.300 -0.109 0.000 1.200 880 P CA 0.225 63.144 63.100 -0.303 0.000 0.772 880 P CB -0.191 31.177 31.700 -0.553 0.000 0.855 881 F N -0.646 119.229 119.950 -0.125 0.000 3.079 881 F HA -0.259 4.269 4.527 0.002 0.000 0.274 881 F C 1.431 177.172 175.800 -0.099 0.000 0.940 881 F CA 0.765 58.676 58.000 -0.148 0.000 0.932 881 F CB -2.936 36.015 39.000 -0.081 0.000 0.891 881 F HN 0.450 nan 8.300 nan 0.000 0.722 882 Y N -0.293 120.060 120.300 0.088 0.000 2.256 882 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 882 Y C 1.831 177.780 175.900 0.081 0.000 1.155 882 Y CA 1.673 59.818 58.100 0.075 0.000 1.203 882 Y CB -0.792 37.691 38.460 0.039 0.000 0.980 882 Y HN 0.280 nan 8.280 nan 0.000 0.530 883 E N 1.549 121.310 120.200 -0.732 0.000 2.209 883 E HA -0.132 4.219 4.350 0.002 0.000 0.196 883 E C 2.209 178.746 176.600 -0.105 0.000 0.993 883 E CA 1.820 57.920 56.400 -0.500 0.000 0.819 883 E CB -0.328 29.044 29.700 -0.546 0.000 0.745 883 E HN 0.635 nan 8.360 nan 0.000 0.477 884 L N -0.197 121.018 121.223 -0.013 0.000 2.607 884 L HA 0.526 4.867 4.340 0.002 0.000 0.228 884 L C 1.169 178.068 176.870 0.049 0.000 1.123 884 L CA 0.597 55.460 54.840 0.039 0.000 0.890 884 L CB -1.024 41.068 42.059 0.054 0.000 1.103 884 L HN 0.247 nan 8.230 nan 0.000 0.468 885 G N -1.080 107.763 108.800 0.071 0.000 2.526 885 G HA2 -0.052 3.909 3.960 0.002 0.000 0.250 885 G HA3 -0.052 3.909 3.960 0.002 0.000 0.250 885 G C -0.201 174.750 174.900 0.085 0.000 1.289 885 G CA -0.095 45.053 45.100 0.080 0.000 0.947 885 G HN 0.886 nan 8.290 nan 0.000 0.517 886 E N 1.246 121.487 120.200 0.069 0.000 2.652 886 E HA 0.033 4.384 4.350 0.002 0.000 0.255 886 E C -0.766 175.868 176.600 0.057 0.000 0.952 886 E CA -0.133 56.305 56.400 0.064 0.000 0.947 886 E CB 0.631 30.359 29.700 0.046 0.000 0.912 886 E HN 0.098 nan 8.360 nan 0.000 0.489 887 P HA -0.295 nan 4.420 nan 0.000 0.222 887 P C 1.374 178.693 177.300 0.031 0.000 1.157 887 P CA 3.165 66.309 63.100 0.073 0.000 0.905 887 P CB 0.043 31.800 31.700 0.094 0.000 0.792 888 Q N -0.728 119.085 119.800 0.021 0.000 2.046 888 Q HA -0.080 4.261 4.340 0.002 0.000 0.200 888 Q C 2.323 178.306 176.000 -0.029 0.000 0.975 888 Q CA 2.259 58.060 55.803 -0.004 0.000 0.836 888 Q CB -1.834 26.904 28.738 0.001 0.000 0.896 888 Q HN 0.340 nan 8.270 nan 0.000 0.428 889 A N 0.823 123.631 122.820 -0.019 0.000 1.930 889 A HA 0.267 4.588 4.320 0.002 0.000 0.217 889 A C 2.751 180.304 177.584 -0.052 0.000 1.175 889 A CA 2.100 54.117 52.037 -0.032 0.000 0.627 889 A CB -0.867 18.127 19.000 -0.010 0.000 0.815 889 A HN 1.137 nan 8.150 nan 0.000 0.443 890 A N -0.609 122.190 122.820 -0.035 0.000 1.883 890 A HA -0.173 4.148 4.320 0.002 0.000 0.217 890 A C 2.096 179.574 177.584 -0.177 0.000 1.186 890 A CA 2.166 54.166 52.037 -0.062 0.000 0.624 890 A CB -0.450 18.548 19.000 -0.003 0.000 0.822 890 A HN 0.434 nan 8.150 nan 0.000 0.444 891 M N -1.353 118.146 119.600 -0.168 0.000 2.506 891 M HA 0.067 4.548 4.480 0.002 0.000 0.260 891 M C 2.368 178.549 176.300 -0.199 0.000 1.104 891 M CA 0.965 56.128 55.300 -0.229 0.000 1.112 891 M CB -1.844 30.669 32.600 -0.145 0.000 1.401 891 M HN 0.549 nan 8.290 nan 0.000 0.473 892 F N 1.015 120.869 119.950 -0.161 0.000 2.134 892 F HA -0.172 4.357 4.527 0.002 0.000 0.299 892 F C 2.517 178.165 175.800 -0.252 0.000 1.097 892 F CA 2.134 60.031 58.000 -0.172 0.000 1.264 892 F CB -1.083 37.837 39.000 -0.135 0.000 1.001 892 F HN 0.230 nan 8.300 nan 0.000 0.479 893 K N -0.086 120.152 120.400 -0.269 0.000 2.062 893 K HA 0.005 4.326 4.320 0.002 0.000 0.205 893 K C 2.053 178.443 176.600 -0.350 0.000 1.051 893 K CA 1.203 57.245 56.287 -0.408 0.000 0.941 893 K CB -0.532 31.852 32.500 -0.194 0.000 0.719 893 K HN 0.335 nan 8.250 nan 0.000 0.440 894 V N 0.914 120.658 119.914 -0.284 0.000 2.324 894 V HA -0.243 3.878 4.120 0.002 0.000 0.250 894 V C 2.267 178.235 176.094 -0.211 0.000 1.060 894 V CA 2.297 64.413 62.300 -0.306 0.000 1.042 894 V CB -0.929 30.487 31.823 -0.679 0.000 0.650 894 V HN 0.544 nan 8.190 nan 0.000 0.450 895 G N 0.097 108.760 108.800 -0.228 0.000 2.408 895 G HA2 -0.243 3.719 3.960 0.002 0.000 0.217 895 G HA3 -0.243 3.719 3.960 0.002 0.000 0.217 895 G C 1.545 176.350 174.900 -0.159 0.000 1.150 895 G CA 1.174 46.168 45.100 -0.177 0.000 0.776 895 G HN 0.602 nan 8.290 nan 0.000 0.542 896 M N -1.558 117.900 119.600 -0.237 0.000 2.216 896 M HA 0.306 4.787 4.480 0.002 0.000 0.264 896 M C 2.371 178.588 176.300 -0.137 0.000 1.080 896 M CA 1.068 56.224 55.300 -0.240 0.000 1.153 896 M CB -0.695 31.690 32.600 -0.358 0.000 1.356 896 M HN 0.090 nan 8.290 nan 0.000 0.432 897 F N 2.401 122.308 119.950 -0.071 0.000 2.293 897 F HA 0.035 4.563 4.527 0.002 0.000 0.300 897 F C 1.612 177.382 175.800 -0.051 0.000 1.086 897 F CA 1.109 59.073 58.000 -0.060 0.000 1.375 897 F CB -0.490 38.471 39.000 -0.065 0.000 1.045 897 F HN 0.413 nan 8.300 nan 0.000 0.516 898 K N 0.512 120.960 120.400 0.080 0.000 3.353 898 K HA 0.007 4.328 4.320 0.002 0.000 0.272 898 K C -0.577 176.073 176.600 0.084 0.000 1.071 898 K CA 0.745 57.058 56.287 0.044 0.000 0.789 898 K CB -3.062 29.459 32.500 0.036 0.000 1.325 898 K HN 0.516 nan 8.250 nan 0.000 0.464 899 V N -2.187 117.784 119.914 0.095 0.000 3.046 899 V HA 0.991 5.112 4.120 0.002 0.000 0.316 899 V C 0.053 176.316 176.094 0.281 0.000 1.104 899 V CA -0.541 61.818 62.300 0.097 0.000 1.006 899 V CB 1.795 33.649 31.823 0.052 0.000 1.058 899 V HN 1.390 nan 8.190 nan 0.000 0.440 900 H N 0.126 119.336 119.070 0.234 0.000 2.676 900 H HA 0.864 5.421 4.556 0.002 0.000 0.352 900 H C -3.021 172.061 175.328 -0.410 0.000 1.193 900 H CA -2.891 53.136 56.048 -0.034 0.000 1.243 900 H CB 0.706 30.180 29.762 -0.480 0.000 1.751 900 H HN 0.471 nan 8.280 nan 0.000 0.567 901 P HA 0.021 nan 4.420 nan 0.000 0.265 901 P C -0.485 176.599 177.300 -0.359 0.000 1.193 901 P CA -0.056 62.398 63.100 -1.077 0.000 0.765 901 P CB 0.408 31.398 31.700 -1.184 0.000 0.823 902 E N 3.193 123.213 120.200 -0.299 0.000 2.299 902 E HA 0.128 4.479 4.350 0.002 0.000 0.272 902 E C -0.657 175.930 176.600 -0.022 0.000 1.043 902 E CA -0.317 56.018 56.400 -0.107 0.000 0.895 902 E CB -0.089 29.534 29.700 -0.129 0.000 1.011 902 E HN 0.294 nan 8.360 nan 0.000 0.432 903 I N 7.374 127.980 120.570 0.061 0.000 2.379 903 I HA 0.167 4.338 4.170 0.002 0.000 0.290 903 I C -1.884 174.251 176.117 0.030 0.000 1.063 903 I CA -2.071 59.261 61.300 0.053 0.000 1.351 903 I CB 0.686 38.724 38.000 0.063 0.000 1.410 903 I HN 0.509 nan 8.210 nan 0.000 0.505 904 P HA -0.043 nan 4.420 nan 0.000 0.261 904 P C 0.352 177.665 177.300 0.021 0.000 1.183 904 P CA 0.066 63.183 63.100 0.028 0.000 0.761 904 P CB 0.386 32.107 31.700 0.035 0.000 0.785 905 E N 1.324 121.536 120.200 0.020 0.000 2.265 905 E HA -0.166 4.185 4.350 0.002 0.000 0.196 905 E C 1.327 177.936 176.600 0.015 0.000 0.996 905 E CA 1.239 57.648 56.400 0.016 0.000 0.832 905 E CB -0.435 29.273 29.700 0.014 0.000 0.756 905 E HN 0.451 nan 8.360 nan 0.000 0.491 906 S N 0.453 116.163 115.700 0.017 0.000 2.489 906 S HA -0.006 4.465 4.470 0.002 0.000 0.228 906 S C 1.123 175.734 174.600 0.017 0.000 0.995 906 S CA 0.022 58.232 58.200 0.017 0.000 0.934 906 S CB -0.390 62.822 63.200 0.019 0.000 0.771 906 S HN 0.116 nan 8.310 nan 0.000 0.522 907 M N 2.914 122.523 119.600 0.015 0.000 2.232 907 M HA 0.185 4.666 4.480 0.002 0.000 0.321 907 M C 0.845 177.154 176.300 0.014 0.000 1.101 907 M CA -0.271 55.038 55.300 0.014 0.000 1.181 907 M CB 0.475 33.072 32.600 -0.004 0.000 1.432 907 M HN 0.393 nan 8.290 nan 0.000 0.457 908 S N 1.200 116.919 115.700 0.030 0.000 2.584 908 S HA 0.246 4.718 4.470 0.002 0.000 0.270 908 S C 1.064 175.677 174.600 0.021 0.000 1.346 908 S CA -0.299 57.925 58.200 0.039 0.000 1.018 908 S CB 0.954 64.201 63.200 0.077 0.000 0.899 908 S HN 0.744 nan 8.310 nan 0.000 0.542 909 A N 2.007 124.842 122.820 0.026 0.000 1.917 909 A HA -0.171 4.150 4.320 0.002 0.000 0.219 909 A C 2.276 179.873 177.584 0.021 0.000 1.182 909 A CA 1.683 53.732 52.037 0.020 0.000 0.633 909 A CB -0.915 18.100 19.000 0.025 0.000 0.819 909 A HN 0.967 nan 8.150 nan 0.000 0.448 910 E N 0.418 120.651 120.200 0.056 0.000 2.106 910 E HA -0.080 4.271 4.350 0.002 0.000 0.192 910 E C 2.137 178.732 176.600 -0.009 0.000 0.984 910 E CA 1.190 57.648 56.400 0.097 0.000 0.806 910 E CB -0.952 28.862 29.700 0.191 0.000 0.750 910 E HN 0.548 nan 8.360 nan 0.000 0.458 911 A N 2.427 125.173 122.820 -0.124 0.000 1.858 911 A HA -0.193 4.128 4.320 0.002 0.000 0.216 911 A C 2.214 179.578 177.584 -0.367 0.000 1.190 911 A CA 1.843 53.513 52.037 -0.611 0.000 0.617 911 A CB -0.415 18.392 19.000 -0.322 0.000 0.827 911 A HN 0.175 nan 8.150 nan 0.000 0.443 912 K N -0.267 120.038 120.400 -0.159 0.000 2.057 912 K HA -0.056 4.265 4.320 0.002 0.000 0.207 912 K C 2.292 178.841 176.600 -0.085 0.000 1.049 912 K CA 1.121 57.350 56.287 -0.097 0.000 0.931 912 K CB -0.357 32.119 32.500 -0.040 0.000 0.714 912 K HN 0.432 nan 8.250 nan 0.000 0.440 913 A N 1.146 123.934 122.820 -0.053 0.000 1.933 913 A HA -0.177 4.144 4.320 0.002 0.000 0.218 913 A C 1.987 179.541 177.584 -0.051 0.000 1.175 913 A CA 1.159 53.176 52.037 -0.034 0.000 0.628 913 A CB -0.628 18.376 19.000 0.006 0.000 0.814 913 A HN 0.350 nan 8.150 nan 0.000 0.444 914 F N 0.549 120.364 119.950 -0.225 0.000 2.113 914 F HA -0.089 4.439 4.527 0.001 0.000 0.297 914 F C 1.934 177.540 175.800 -0.324 0.000 1.103 914 F CA 1.678 59.527 58.000 -0.251 0.000 1.248 914 F CB -0.176 38.614 39.000 -0.351 0.000 0.999 914 F HN 0.166 nan 8.300 nan 0.000 0.475 915 I N 0.321 120.815 120.570 -0.128 0.000 2.315 915 I HA -0.260 3.911 4.170 0.002 0.000 0.248 915 I C 2.386 178.171 176.117 -0.552 0.000 1.117 915 I CA 1.232 62.327 61.300 -0.342 0.000 1.404 915 I CB -0.659 37.196 38.000 -0.243 0.000 1.071 915 I HN 0.310 nan 8.210 nan 0.000 0.419 916 L N 0.593 121.619 121.223 -0.329 0.000 2.083 916 L HA -0.160 4.181 4.340 0.002 0.000 0.209 916 L C 2.258 178.957 176.870 -0.285 0.000 1.083 916 L CA 1.802 56.474 54.840 -0.279 0.000 0.752 916 L CB -0.869 41.113 42.059 -0.129 0.000 0.899 916 L HN 0.000 nan 8.230 nan 0.000 0.433 917 K N -0.403 119.816 120.400 -0.301 0.000 2.113 917 K HA -0.181 4.140 4.320 0.002 0.000 0.208 917 K C 1.994 178.419 176.600 -0.292 0.000 1.047 917 K CA 1.863 57.986 56.287 -0.272 0.000 0.928 917 K CB -0.604 31.693 32.500 -0.338 0.000 0.716 917 K HN 0.558 nan 8.250 nan 0.000 0.446 918 C N -0.393 118.609 119.300 -0.497 0.000 2.446 918 C HA -0.005 4.457 4.460 0.002 0.000 0.279 918 C C 1.689 176.468 174.990 -0.351 0.000 1.366 918 C CA 0.154 58.870 59.018 -0.504 0.000 1.763 918 C CB -0.790 26.453 27.740 -0.828 0.000 1.929 918 C HN 0.320 nan 8.230 nan 0.000 0.509 919 F N 0.480 120.249 119.950 -0.301 0.000 2.668 919 F HA 0.182 4.710 4.527 0.002 0.000 0.297 919 F C 1.055 176.947 175.800 0.154 0.000 1.124 919 F CA -0.319 57.479 58.000 -0.337 0.000 1.353 919 F CB -0.051 38.483 39.000 -0.777 0.000 0.992 919 F HN 0.139 nan 8.300 nan 0.000 0.524 920 E N 3.899 124.264 120.200 0.276 0.000 2.265 920 E HA 0.019 4.370 4.350 0.002 0.000 0.272 920 E C -1.639 175.152 176.600 0.319 0.000 1.067 920 E CA -1.541 54.999 56.400 0.233 0.000 0.900 920 E CB 1.202 30.965 29.700 0.105 0.000 1.017 920 E HN 0.104 nan 8.360 nan 0.000 0.431 921 P HA -0.057 nan 4.420 nan 0.000 0.222 921 P C 0.296 177.633 177.300 0.060 0.000 1.153 921 P CA 0.399 63.610 63.100 0.184 0.000 0.798 921 P CB 0.344 32.134 31.700 0.150 0.000 0.796 922 D N 1.154 121.593 120.400 0.065 0.000 2.338 922 D HA 0.060 4.701 4.640 0.002 0.000 0.255 922 D C -1.406 174.912 176.300 0.030 0.000 1.237 922 D CA -2.094 51.922 54.000 0.027 0.000 0.883 922 D CB 1.213 42.030 40.800 0.027 0.000 1.087 922 D HN -0.002 nan 8.370 nan 0.000 0.485 923 P HA -0.112 nan 4.420 nan 0.000 0.216 923 P C 0.565 177.871 177.300 0.011 0.000 1.150 923 P CA 0.897 64.001 63.100 0.006 0.000 0.837 923 P CB 0.401 32.083 31.700 -0.030 0.000 0.786 924 D N -1.222 119.179 120.400 0.002 0.000 2.363 924 D HA -0.023 4.618 4.640 0.002 0.000 0.220 924 D C 1.964 178.268 176.300 0.007 0.000 0.994 924 D CA 0.980 54.980 54.000 -0.000 0.000 0.890 924 D CB -0.158 40.638 40.800 -0.006 0.000 0.906 924 D HN 0.267 nan 8.370 nan 0.000 0.530 925 K N 0.477 120.886 120.400 0.016 0.000 2.348 925 K HA 0.093 4.415 4.320 0.002 0.000 0.194 925 K C 1.323 177.935 176.600 0.020 0.000 1.052 925 K CA -0.147 56.151 56.287 0.018 0.000 1.004 925 K CB -0.133 32.382 32.500 0.025 0.000 0.873 925 K HN -0.006 nan 8.250 nan 0.000 0.523 926 R N 1.038 121.559 120.500 0.034 0.000 2.538 926 R HA 0.321 4.662 4.340 0.002 0.000 0.282 926 R C 0.191 176.494 176.300 0.004 0.000 1.009 926 R CA 0.358 56.480 56.100 0.037 0.000 1.063 926 R CB 0.329 30.680 30.300 0.084 0.000 0.945 926 R HN 0.466 nan 8.270 nan 0.000 0.414 927 A N 4.238 127.038 122.820 -0.033 0.000 2.587 927 A HA 0.005 4.326 4.320 0.002 0.000 0.235 927 A C 0.604 178.171 177.584 -0.028 0.000 1.044 927 A CA -0.055 51.949 52.037 -0.056 0.000 0.754 927 A CB -0.493 18.427 19.000 -0.133 0.000 0.968 927 A HN 0.971 nan 8.150 nan 0.000 0.509 928 C N 0.686 119.983 119.300 -0.005 0.000 2.365 928 C HA 0.787 5.248 4.460 0.002 0.000 0.374 928 C C 1.915 176.929 174.990 0.040 0.000 1.318 928 C CA -0.112 58.928 59.018 0.037 0.000 2.239 928 C CB 0.698 28.463 27.740 0.043 0.000 2.144 928 C HN 1.247 nan 8.230 nan 0.000 0.581 929 A N 0.752 123.629 122.820 0.094 0.000 1.933 929 A HA -0.090 4.231 4.320 0.002 0.000 0.218 929 A C 1.891 179.506 177.584 0.052 0.000 1.175 929 A CA 2.133 54.211 52.037 0.067 0.000 0.628 929 A CB -1.037 18.000 19.000 0.060 0.000 0.814 929 A HN 0.918 nan 8.150 nan 0.000 0.444 930 N N 0.628 119.360 118.700 0.052 0.000 2.166 930 N HA -0.120 4.622 4.740 0.002 0.000 0.186 930 N C 1.216 176.748 175.510 0.037 0.000 1.019 930 N CA 1.535 54.611 53.050 0.044 0.000 0.856 930 N CB -0.311 38.200 38.487 0.039 0.000 0.993 930 N HN 0.441 nan 8.380 nan 0.000 0.426 931 D N 0.225 120.638 120.400 0.021 0.000 2.097 931 D HA -0.073 4.568 4.640 0.002 0.000 0.195 931 D C 2.028 178.334 176.300 0.010 0.000 0.989 931 D CA 0.710 54.714 54.000 0.006 0.000 0.827 931 D CB -0.281 40.508 40.800 -0.020 0.000 0.966 931 D HN 0.240 nan 8.370 nan 0.000 0.456 932 L N 0.278 121.493 121.223 -0.013 0.000 2.093 932 L HA -0.095 4.246 4.340 0.002 0.000 0.208 932 L C 2.584 179.584 176.870 0.217 0.000 1.085 932 L CA 0.387 55.233 54.840 0.010 0.000 0.755 932 L CB -0.280 41.690 42.059 -0.149 0.000 0.904 932 L HN 0.012 nan 8.230 nan 0.000 0.435 933 L N -0.204 121.104 121.223 0.142 0.000 2.127 933 L HA -0.181 4.161 4.340 0.002 0.000 0.211 933 L C 2.234 179.171 176.870 0.111 0.000 1.089 933 L CA 1.106 56.024 54.840 0.129 0.000 0.757 933 L CB -0.309 41.799 42.059 0.080 0.000 0.899 933 L HN 0.290 nan 8.230 nan 0.000 0.434 934 V N -4.557 115.416 119.914 0.098 0.000 3.649 934 V HA 0.065 4.186 4.120 0.002 0.000 0.275 934 V C 0.891 177.045 176.094 0.100 0.000 1.281 934 V CA -0.214 62.133 62.300 0.077 0.000 1.143 934 V CB -0.505 31.350 31.823 0.054 0.000 0.892 934 V HN 0.224 nan 8.190 nan 0.000 0.441 935 D N 1.190 121.691 120.400 0.168 0.000 2.399 935 D HA -0.018 4.623 4.640 0.002 0.000 0.241 935 D C 0.983 177.395 176.300 0.187 0.000 1.133 935 D CA 0.213 54.343 54.000 0.216 0.000 0.890 935 D CB 1.263 42.303 40.800 0.401 0.000 1.201 935 D HN 0.374 nan 8.370 nan 0.000 0.432 936 E N 2.493 122.788 120.200 0.158 0.000 2.097 936 E HA -0.232 4.119 4.350 0.002 0.000 0.196 936 E C 1.755 178.418 176.600 0.105 0.000 1.000 936 E CA 0.979 57.444 56.400 0.109 0.000 0.804 936 E CB -0.185 29.576 29.700 0.101 0.000 0.740 936 E HN 0.622 nan 8.360 nan 0.000 0.454 937 F N 1.048 121.006 119.950 0.014 0.000 2.154 937 F HA -0.191 4.337 4.527 0.002 0.000 0.301 937 F C 1.753 177.450 175.800 -0.171 0.000 1.087 937 F CA 1.151 59.086 58.000 -0.107 0.000 1.274 937 F CB 0.090 38.950 39.000 -0.234 0.000 1.009 937 F HN -0.075 nan 8.300 nan 0.000 0.485 938 L N 0.046 121.141 121.223 -0.214 0.000 2.653 938 L HA 0.053 4.394 4.340 0.002 0.000 0.232 938 L C 0.973 177.741 176.870 -0.170 0.000 1.169 938 L CA -0.281 54.387 54.840 -0.286 0.000 0.951 938 L CB -0.732 41.258 42.059 -0.115 0.000 1.181 938 L HN -0.203 nan 8.230 nan 0.000 0.460 939 K N 0.175 120.493 120.400 -0.137 0.000 2.188 939 K HA 0.129 4.450 4.320 0.002 0.000 0.246 939 K C 0.791 177.318 176.600 -0.122 0.000 1.026 939 K CA -0.271 55.961 56.287 -0.092 0.000 0.871 939 K CB 1.310 33.777 32.500 -0.056 0.000 1.042 939 K HN 0.010 nan 8.250 nan 0.000 0.509 940 V N 0.000 119.864 119.914 -0.083 0.000 2.409 940 V HA 0.000 4.121 4.120 0.002 0.000 0.244 940 V CA 0.000 62.253 62.300 -0.079 0.000 1.235 940 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 940 V HN 0.000 nan 8.190 nan 0.000 0.556