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 1s0q_1_A DATA FIRST_RESID 660 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 660 I HA 0.000 nan 4.170 nan 0.000 0.288 660 I C 0.000 176.102 176.117 -0.025 0.000 1.063 660 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 660 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 661 V N 4.251 124.165 119.914 -0.001 0.000 2.427 661 V HA 0.690 4.810 4.120 0.000 0.000 0.286 661 V C 1.143 177.240 176.094 0.005 0.000 1.034 661 V CA 0.586 62.883 62.300 -0.006 0.000 0.893 661 V CB 1.290 33.115 31.823 0.003 0.000 0.982 661 V HN 1.142 nan 8.190 nan 0.000 0.452 662 G N 3.544 112.341 108.800 -0.005 0.000 2.143 662 G HA2 -0.151 3.809 3.960 0.000 0.000 0.248 662 G HA3 -0.151 3.809 3.960 0.000 0.000 0.248 662 G C 0.475 175.388 174.900 0.021 0.000 0.991 662 G CA 0.250 45.347 45.100 -0.005 0.000 0.689 662 G HN 1.281 nan 8.290 nan 0.000 0.522 663 G N -0.666 108.150 108.800 0.027 0.000 2.695 663 G HA2 0.863 4.823 3.960 0.000 0.000 0.213 663 G HA3 0.863 4.823 3.960 0.000 0.000 0.213 663 G C -0.341 174.633 174.900 0.123 0.000 1.406 663 G CA -0.327 44.811 45.100 0.065 0.000 1.049 663 G HN 1.384 nan 8.290 nan 0.000 0.573 664 Y N -3.082 117.196 120.300 -0.036 0.000 2.588 664 Y HA 0.672 5.222 4.550 0.000 0.000 0.343 664 Y C -0.251 175.620 175.900 -0.049 0.000 1.065 664 Y CA -1.403 56.675 58.100 -0.037 0.000 1.038 664 Y CB 0.625 39.067 38.460 -0.030 0.000 1.297 664 Y HN 0.411 nan 8.280 nan 0.000 0.467 665 T N 1.979 116.558 114.554 0.041 0.000 2.817 665 T HA 0.070 4.421 4.350 0.000 0.000 0.295 665 T C 0.851 175.530 174.700 -0.035 0.000 0.958 665 T CA -0.140 61.933 62.100 -0.045 0.000 1.157 665 T CB 0.211 69.091 68.868 0.020 0.000 0.898 665 T HN 0.930 nan 8.240 nan 0.000 0.536 666 c N 2.817 121.299 118.600 -0.197 0.000 2.429 666 c HA 0.320 4.890 4.570 0.000 0.000 0.277 666 c C 1.698 175.791 174.090 0.004 0.000 1.262 666 c CA 0.521 56.760 56.329 -0.151 0.000 1.733 666 c CB -1.627 40.743 42.510 -0.234 0.000 2.010 666 c HN 1.246 nan 8.230 nan 0.000 0.483 667 G N -0.756 108.034 108.800 -0.017 0.000 2.770 667 G HA2 0.405 4.365 3.960 0.000 0.000 0.686 667 G HA3 0.405 4.365 3.960 0.000 0.000 0.686 667 G C -0.529 174.364 174.900 -0.012 0.000 1.180 667 G CA -0.484 44.620 45.100 0.006 0.000 0.767 667 G HN 1.011 nan 8.290 nan 0.000 0.646 668 A N 1.391 124.215 122.820 0.006 0.000 2.524 668 A HA 0.568 4.888 4.320 0.000 0.000 0.250 668 A C 1.343 178.929 177.584 0.004 0.000 1.078 668 A CA 1.131 53.176 52.037 0.015 0.000 0.761 668 A CB -0.524 18.493 19.000 0.028 0.000 1.012 668 A HN 2.182 nan 8.150 nan 0.000 0.500 669 N N 0.295 118.994 118.700 -0.001 0.000 2.741 669 N HA -0.229 4.511 4.740 0.000 0.000 0.251 669 N C 0.752 176.242 175.510 -0.033 0.000 1.112 669 N CA 1.305 54.348 53.050 -0.011 0.000 0.750 669 N CB -1.667 36.826 38.487 0.008 0.000 1.119 669 N HN 0.952 nan 8.380 nan 0.000 0.561 670 T N -4.111 110.414 114.554 -0.050 0.000 3.113 670 T HA 0.207 4.557 4.350 0.000 0.000 0.256 670 T C 0.543 175.187 174.700 -0.092 0.000 1.131 670 T CA 0.451 62.526 62.100 -0.043 0.000 1.074 670 T CB 0.413 69.270 68.868 -0.017 0.000 0.944 670 T HN 0.060 nan 8.240 nan 0.000 0.516 671 V N 3.533 123.329 119.914 -0.197 0.000 2.320 671 V HA 0.312 4.432 4.120 0.000 0.000 0.257 671 V C -1.724 174.052 176.094 -0.530 0.000 0.996 671 V CA -1.565 60.473 62.300 -0.438 0.000 0.928 671 V CB 1.194 32.726 31.823 -0.485 0.000 1.169 671 V HN 0.195 nan 8.190 nan 0.000 0.475 672 P HA -0.088 nan 4.420 nan 0.000 0.233 672 P C 0.998 178.262 177.300 -0.060 0.000 1.167 672 P CA 0.847 63.880 63.100 -0.113 0.000 0.770 672 P CB 0.110 31.815 31.700 0.009 0.000 0.837 673 Y N -1.067 119.260 120.300 0.045 0.000 2.511 673 Y HA 0.340 4.890 4.550 0.000 0.000 0.279 673 Y C 1.176 177.117 175.900 0.069 0.000 1.157 673 Y CA -0.978 57.155 58.100 0.055 0.000 1.300 673 Y CB -1.310 37.178 38.460 0.046 0.000 1.052 673 Y HN -0.151 nan 8.280 nan 0.000 0.529 674 Q N 2.657 122.311 119.800 -0.243 0.000 2.297 674 Q HA 0.377 4.718 4.340 0.000 0.000 0.267 674 Q C -0.520 175.565 176.000 0.141 0.000 1.006 674 Q CA -0.408 55.369 55.803 -0.044 0.000 0.896 674 Q CB 1.299 29.901 28.738 -0.228 0.000 1.186 674 Q HN 0.354 nan 8.270 nan 0.000 0.392 675 V N 2.014 122.055 119.914 0.211 0.000 2.919 675 V HA 0.802 4.922 4.120 0.000 0.000 0.316 675 V C -0.885 175.385 176.094 0.293 0.000 1.077 675 V CA -0.492 61.936 62.300 0.213 0.000 0.977 675 V CB 2.135 34.029 31.823 0.118 0.000 1.039 675 V HN 0.796 nan 8.190 nan 0.000 0.441 676 S N 4.686 120.460 115.700 0.123 0.000 2.437 676 S HA 0.663 5.133 4.470 0.000 0.000 0.305 676 S C -0.680 173.814 174.600 -0.176 0.000 1.109 676 S CA -0.764 57.423 58.200 -0.021 0.000 1.099 676 S CB 0.499 63.476 63.200 -0.372 0.000 1.004 676 S HN 0.797 nan 8.310 nan 0.000 0.475 677 L N 5.262 126.261 121.223 -0.374 0.000 2.276 677 L HA 0.505 4.845 4.340 0.000 0.000 0.286 677 L C 0.443 176.921 176.870 -0.655 0.000 1.061 677 L CA -0.617 53.886 54.840 -0.562 0.000 0.807 677 L CB 0.800 42.336 42.059 -0.871 0.000 1.177 677 L HN 0.627 nan 8.230 nan 0.000 0.429 678 N N 1.633 120.165 118.700 -0.281 0.000 2.296 678 N HA 0.266 5.006 4.740 0.000 0.000 0.294 678 N C -0.575 174.866 175.510 -0.115 0.000 1.033 678 N CA -0.260 52.665 53.050 -0.209 0.000 0.839 678 N CB 2.159 40.457 38.487 -0.314 0.000 1.395 678 N HN 0.595 nan 8.380 nan 0.000 0.479 679 S N 1.412 116.931 115.700 -0.302 0.000 2.558 679 S HA 0.436 4.906 4.470 0.000 0.000 0.238 679 S C 0.887 175.067 174.600 -0.700 0.000 1.183 679 S CA 0.135 58.046 58.200 -0.482 0.000 1.185 679 S CB -0.044 62.802 63.200 -0.590 0.000 1.003 679 S HN 0.915 nan 8.310 nan 0.000 0.478 680 G N 0.665 109.167 108.800 -0.497 0.000 2.218 680 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 680 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 680 G C -0.222 174.601 174.900 -0.129 0.000 0.994 680 G CA 0.204 45.131 45.100 -0.288 0.000 0.637 680 G HN 1.423 nan 8.290 nan 0.000 0.505 681 Y N -2.385 117.888 120.300 -0.045 0.000 2.638 681 Y HA 0.659 5.209 4.550 0.000 0.000 0.334 681 Y C -0.373 175.530 175.900 0.006 0.000 1.182 681 Y CA -1.333 56.748 58.100 -0.033 0.000 1.102 681 Y CB 0.022 38.465 38.460 -0.027 0.000 1.343 681 Y HN 0.448 nan 8.280 nan 0.000 0.463 682 H N 2.686 121.759 119.070 0.006 0.000 3.034 682 H HA 0.239 4.795 4.556 0.000 0.000 0.324 682 H C 0.001 175.426 175.328 0.162 0.000 1.015 682 H CA 0.809 56.808 56.048 -0.081 0.000 1.429 682 H CB 0.487 30.136 29.762 -0.189 0.000 1.429 682 H HN 0.673 nan 8.280 nan 0.000 0.585 683 F N 0.994 120.592 119.950 -0.587 0.000 2.880 683 F HA 0.436 4.964 4.527 0.000 0.000 0.346 683 F C -0.558 174.999 175.800 -0.405 0.000 1.054 683 F CA -0.746 57.061 58.000 -0.321 0.000 1.151 683 F CB -0.020 38.954 39.000 -0.043 0.000 1.066 683 F HN 0.474 nan 8.300 nan 0.000 0.566 684 c N 0.620 118.507 118.600 -1.187 0.000 3.307 684 c HA 0.731 5.301 4.570 0.000 0.000 0.333 684 c C 0.658 174.548 174.090 -0.334 0.000 1.291 684 c CA -0.612 55.379 56.329 -0.564 0.000 1.273 684 c CB 1.121 43.344 42.510 -0.479 0.000 1.580 684 c HN 0.711 nan 8.230 nan 0.000 0.481 685 G N 0.110 108.923 108.800 0.022 0.000 2.537 685 G HA2 0.797 4.757 3.960 0.000 0.000 0.297 685 G HA3 0.797 4.757 3.960 0.000 0.000 0.297 685 G C -0.148 174.778 174.900 0.043 0.000 1.310 685 G CA 0.279 45.471 45.100 0.154 0.000 1.027 685 G HN 1.474 nan 8.290 nan 0.000 0.505 686 G N -1.973 106.891 108.800 0.105 0.000 2.495 686 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 686 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 686 G C -1.406 173.586 174.900 0.153 0.000 1.397 686 G CA -0.308 44.849 45.100 0.095 0.000 0.790 686 G HN 0.876 nan 8.290 nan 0.000 0.486 687 S N -0.565 115.230 115.700 0.159 0.000 2.594 687 S HA 0.513 4.984 4.470 0.000 0.000 0.296 687 S C -0.793 173.915 174.600 0.180 0.000 1.124 687 S CA -0.485 57.843 58.200 0.213 0.000 1.011 687 S CB 1.688 65.000 63.200 0.187 0.000 1.016 687 S HN 0.738 nan 8.310 nan 0.000 0.485 688 L N 4.916 126.262 121.223 0.205 0.000 2.361 688 L HA 0.439 4.779 4.340 0.000 0.000 0.278 688 L C 0.555 177.514 176.870 0.148 0.000 1.113 688 L CA 0.335 55.276 54.840 0.169 0.000 0.849 688 L CB 0.139 42.295 42.059 0.162 0.000 1.155 688 L HN 0.818 nan 8.230 nan 0.000 0.452 689 I N 0.917 121.571 120.570 0.139 0.000 4.181 689 I HA 0.451 4.621 4.170 0.000 0.000 0.331 689 I C -0.074 176.102 176.117 0.099 0.000 1.312 689 I CA -0.209 61.150 61.300 0.097 0.000 1.146 689 I CB 0.054 38.097 38.000 0.071 0.000 1.074 689 I HN 0.664 nan 8.210 nan 0.000 0.402 690 N N 0.086 118.870 118.700 0.140 0.000 3.308 690 N HA 0.096 4.836 4.740 0.000 0.000 0.276 690 N C 0.402 175.992 175.510 0.134 0.000 1.533 690 N CA -0.003 53.124 53.050 0.128 0.000 0.878 690 N CB 0.489 39.053 38.487 0.128 0.000 1.566 690 N HN -0.093 nan 8.380 nan 0.000 0.546 691 S N -1.480 114.284 115.700 0.108 0.000 2.474 691 S HA -0.109 4.361 4.470 0.000 0.000 0.235 691 S C 0.693 175.325 174.600 0.054 0.000 0.997 691 S CA 1.095 59.340 58.200 0.075 0.000 0.949 691 S CB -0.496 62.737 63.200 0.055 0.000 0.766 691 S HN 0.623 nan 8.310 nan 0.000 0.517 692 Q N -1.299 118.548 119.800 0.079 0.000 2.164 692 Q HA 0.294 4.635 4.340 0.000 0.000 0.226 692 Q C -1.147 174.707 176.000 -0.244 0.000 0.813 692 Q CA -0.202 55.549 55.803 -0.087 0.000 0.978 692 Q CB 0.637 29.299 28.738 -0.127 0.000 1.149 692 Q HN 0.613 nan 8.270 nan 0.000 0.489 693 W N 0.319 121.622 121.300 0.006 0.000 3.022 693 W HA 0.549 5.209 4.660 0.000 0.000 0.335 693 W C -0.921 175.609 176.519 0.017 0.000 1.133 693 W CA -0.635 56.711 57.345 0.001 0.000 1.219 693 W CB 1.478 30.926 29.460 -0.021 0.000 1.409 693 W HN -0.357 nan 8.180 nan 0.000 0.507 694 V N 3.326 123.398 119.914 0.264 0.000 2.680 694 V HA 0.540 4.661 4.120 0.000 0.000 0.309 694 V C -0.810 175.404 176.094 0.201 0.000 1.052 694 V CA -1.192 61.219 62.300 0.185 0.000 0.908 694 V CB 1.823 33.712 31.823 0.110 0.000 1.001 694 V HN 0.322 nan 8.190 nan 0.000 0.431 695 V N 3.953 123.962 119.914 0.158 0.000 2.435 695 V HA 0.818 4.938 4.120 0.000 0.000 0.290 695 V C 0.050 176.209 176.094 0.108 0.000 1.030 695 V CA 0.541 62.926 62.300 0.141 0.000 0.881 695 V CB 1.799 33.700 31.823 0.130 0.000 0.983 695 V HN 1.047 nan 8.190 nan 0.000 0.445 696 S N 4.513 120.265 115.700 0.087 0.000 2.903 696 S HA 0.881 5.351 4.470 0.000 0.000 0.314 696 S C -0.438 174.157 174.600 -0.008 0.000 1.177 696 S CA -0.020 58.200 58.200 0.034 0.000 0.859 696 S CB 1.687 64.892 63.200 0.008 0.000 1.265 696 S HN 1.386 nan 8.310 nan 0.000 0.584 697 A N 0.614 123.382 122.820 -0.087 0.000 2.327 697 A HA 0.726 5.046 4.320 0.000 0.000 0.283 697 A C 1.195 178.646 177.584 -0.222 0.000 1.127 697 A CA 0.170 52.109 52.037 -0.162 0.000 0.810 697 A CB 0.315 19.137 19.000 -0.296 0.000 1.066 697 A HN 1.337 nan 8.150 nan 0.000 0.492 698 A N 1.131 123.759 122.820 -0.319 0.000 1.978 698 A HA -0.169 4.152 4.320 0.000 0.000 0.220 698 A C 1.729 179.077 177.584 -0.393 0.000 1.170 698 A CA 1.791 53.513 52.037 -0.525 0.000 0.636 698 A CB -0.973 17.256 19.000 -1.286 0.000 0.810 698 A HN 1.081 nan 8.150 nan 0.000 0.448 699 H N -2.191 116.749 119.070 -0.215 0.000 2.559 699 H HA 0.001 4.557 4.556 0.000 0.000 0.273 699 H C 1.307 176.699 175.328 0.106 0.000 1.000 699 H CA 1.174 57.252 56.048 0.049 0.000 1.195 699 H CB -0.654 29.196 29.762 0.147 0.000 1.368 699 H HN 0.408 nan 8.280 nan 0.000 0.592 700 c N 1.074 119.554 118.600 -0.200 0.000 2.626 700 c HA 0.055 4.625 4.570 0.000 0.000 0.266 700 c C 0.888 175.058 174.090 0.133 0.000 1.317 700 c CA -0.685 55.652 56.329 0.013 0.000 1.716 700 c CB -2.174 40.304 42.510 -0.054 0.000 1.819 700 c HN 0.571 nan 8.230 nan 0.000 0.578 701 Y N 4.163 124.469 120.300 0.011 0.000 2.712 701 Y HA 0.323 4.873 4.550 0.000 0.000 0.333 701 Y C 0.432 176.329 175.900 -0.005 0.000 1.225 701 Y CA 0.405 58.518 58.100 0.021 0.000 1.499 701 Y CB 0.057 38.519 38.460 0.004 0.000 1.288 701 Y HN 0.506 nan 8.280 nan 0.000 0.575 702 K N 2.542 122.261 120.400 -1.136 0.000 2.642 702 K HA 0.552 4.872 4.320 0.000 0.000 0.290 702 K C -1.299 174.796 176.600 -0.840 0.000 1.006 702 K CA -0.681 54.937 56.287 -1.116 0.000 0.869 702 K CB 0.628 32.720 32.500 -0.680 0.000 1.499 702 K HN 0.598 nan 8.250 nan 0.000 0.403 703 S N -0.510 114.872 115.700 -0.530 0.000 2.632 703 S HA 0.557 5.027 4.470 0.000 0.000 0.267 703 S C 0.931 175.403 174.600 -0.213 0.000 1.276 703 S CA 0.174 58.228 58.200 -0.243 0.000 0.998 703 S CB 0.685 63.816 63.200 -0.116 0.000 0.953 703 S HN 1.715 nan 8.310 nan 0.000 0.547 704 G N 0.498 109.219 108.800 -0.132 0.000 2.212 704 G HA2 -0.199 3.761 3.960 0.000 0.000 0.255 704 G HA3 -0.199 3.761 3.960 0.000 0.000 0.255 704 G C -0.188 174.638 174.900 -0.122 0.000 1.062 704 G CA 0.012 45.037 45.100 -0.125 0.000 0.815 704 G HN 0.800 nan 8.290 nan 0.000 0.497 705 I N 0.234 120.755 120.570 -0.081 0.000 2.395 705 I HA 0.294 4.464 4.170 0.000 0.000 0.289 705 I C 0.681 176.767 176.117 -0.053 0.000 1.023 705 I CA -0.240 61.047 61.300 -0.022 0.000 1.350 705 I CB 1.529 39.553 38.000 0.039 0.000 1.409 705 I HN 0.264 nan 8.210 nan 0.000 0.507 706 Q N 5.842 125.595 119.800 -0.079 0.000 2.307 706 Q HA 0.416 4.757 4.340 0.000 0.000 0.262 706 Q C -1.363 174.566 176.000 -0.118 0.000 0.961 706 Q CA -0.709 55.030 55.803 -0.106 0.000 0.882 706 Q CB 1.942 30.583 28.738 -0.163 0.000 1.264 706 Q HN 0.495 nan 8.270 nan 0.000 0.446 707 V N 5.190 125.059 119.914 -0.075 0.000 2.461 707 V HA 0.323 4.443 4.120 0.000 0.000 0.275 707 V C 0.006 176.086 176.094 -0.022 0.000 1.047 707 V CA -0.132 62.134 62.300 -0.056 0.000 0.955 707 V CB 1.016 32.826 31.823 -0.022 0.000 0.988 707 V HN 0.718 nan 8.190 nan 0.000 0.471 708 R N 5.244 125.720 120.500 -0.040 0.000 2.275 708 R HA 0.585 4.925 4.340 0.000 0.000 0.326 708 R C -1.276 175.090 176.300 0.110 0.000 0.973 708 R CA -0.622 55.513 56.100 0.058 0.000 0.854 708 R CB 1.232 31.445 30.300 -0.145 0.000 1.156 708 R HN 0.511 nan 8.270 nan 0.000 0.487 709 L N 0.472 121.791 121.223 0.159 0.000 2.375 709 L HA 0.513 4.853 4.340 0.000 0.000 0.268 709 L C 1.389 178.333 176.870 0.123 0.000 1.058 709 L CA 0.054 54.969 54.840 0.125 0.000 0.803 709 L CB 1.415 43.531 42.059 0.093 0.000 1.212 709 L HN 0.846 nan 8.230 nan 0.000 0.451 710 G N -0.386 108.477 108.800 0.104 0.000 2.153 710 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 710 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 710 G C 0.167 175.132 174.900 0.110 0.000 0.994 710 G CA -0.253 44.895 45.100 0.080 0.000 0.698 710 G HN 0.495 nan 8.290 nan 0.000 0.521 711 E N -0.301 120.004 120.200 0.175 0.000 2.301 711 E HA 0.423 4.773 4.350 0.000 0.000 0.275 711 E C 0.717 177.503 176.600 0.311 0.000 1.030 711 E CA -0.081 56.443 56.400 0.206 0.000 0.852 711 E CB 1.724 31.495 29.700 0.120 0.000 1.060 711 E HN 0.326 nan 8.360 nan 0.000 0.401 712 D N 0.959 121.508 120.400 0.249 0.000 3.061 712 D HA -0.059 4.581 4.640 0.000 0.000 0.243 712 D C -0.013 176.491 176.300 0.340 0.000 1.572 712 D CA -0.126 54.045 54.000 0.285 0.000 1.269 712 D CB 0.218 41.101 40.800 0.138 0.000 1.023 712 D HN 0.229 nan 8.370 nan 0.000 0.280 713 N N 1.166 119.976 118.700 0.184 0.000 2.416 713 N HA 0.037 4.777 4.740 0.000 0.000 0.265 713 N C 1.117 176.647 175.510 0.033 0.000 1.195 713 N CA 0.019 53.148 53.050 0.131 0.000 0.943 713 N CB 0.489 39.025 38.487 0.082 0.000 1.115 713 N HN 0.430 nan 8.380 nan 0.000 0.481 714 I N 0.327 120.835 120.570 -0.103 0.000 3.444 714 I HA 0.077 4.248 4.170 0.000 0.000 0.287 714 I C 0.545 176.583 176.117 -0.131 0.000 1.302 714 I CA 0.456 61.592 61.300 -0.273 0.000 1.368 714 I CB -0.071 37.519 38.000 -0.683 0.000 1.048 714 I HN 0.188 nan 8.210 nan 0.000 0.487 715 N N 0.743 119.413 118.700 -0.049 0.000 2.205 715 N HA 0.262 5.003 4.740 0.000 0.000 0.201 715 N C -0.415 175.105 175.510 0.016 0.000 1.128 715 N CA 0.281 53.322 53.050 -0.014 0.000 0.867 715 N CB 1.661 40.147 38.487 -0.001 0.000 0.996 715 N HN 0.174 nan 8.380 nan 0.000 0.503 716 V N 1.062 120.993 119.914 0.028 0.000 2.638 716 V HA 0.327 4.447 4.120 0.000 0.000 0.306 716 V C -0.044 176.079 176.094 0.048 0.000 1.052 716 V CA -0.916 61.406 62.300 0.037 0.000 0.885 716 V CB 2.671 34.514 31.823 0.033 0.000 0.999 716 V HN -0.298 nan 8.190 nan 0.000 0.424 717 V N 4.203 124.144 119.914 0.045 0.000 2.405 717 V HA 0.210 4.330 4.120 0.000 0.000 0.264 717 V C 0.949 177.047 176.094 0.005 0.000 1.048 717 V CA 0.260 62.575 62.300 0.026 0.000 0.966 717 V CB 0.607 32.433 31.823 0.006 0.000 1.015 717 V HN 1.031 nan 8.190 nan 0.000 0.477 718 E N 3.379 123.582 120.200 0.005 0.000 2.473 718 E HA 0.288 4.638 4.350 0.000 0.000 0.204 718 E C 1.587 178.180 176.600 -0.010 0.000 0.994 718 E CA 0.645 57.049 56.400 0.006 0.000 0.945 718 E CB 0.867 30.581 29.700 0.024 0.000 0.990 718 E HN 1.008 nan 8.360 nan 0.000 0.493 719 G N 1.288 110.068 108.800 -0.033 0.000 2.296 719 G HA2 -0.161 3.799 3.960 0.000 0.000 0.188 719 G HA3 -0.161 3.799 3.960 0.000 0.000 0.188 719 G C 0.599 175.469 174.900 -0.050 0.000 1.000 719 G CA -0.224 44.850 45.100 -0.044 0.000 0.672 719 G HN 0.107 nan 8.290 nan 0.000 0.483 720 N N 0.767 119.443 118.700 -0.040 0.000 2.177 720 N HA 0.189 4.930 4.740 0.000 0.000 0.218 720 N C -0.042 175.442 175.510 -0.044 0.000 1.182 720 N CA 0.112 53.143 53.050 -0.032 0.000 0.882 720 N CB 0.853 39.338 38.487 -0.003 0.000 1.052 720 N HN 0.505 nan 8.380 nan 0.000 0.519 721 E N 1.122 121.265 120.200 -0.095 0.000 2.390 721 E HA 0.167 4.517 4.350 0.000 0.000 0.261 721 E C -0.166 176.317 176.600 -0.195 0.000 1.076 721 E CA 0.400 56.721 56.400 -0.131 0.000 0.905 721 E CB 0.818 30.336 29.700 -0.303 0.000 0.984 721 E HN 0.060 nan 8.360 nan 0.000 0.427 722 Q N 1.588 121.339 119.800 -0.081 0.000 2.292 722 Q HA 0.383 4.723 4.340 0.000 0.000 0.270 722 Q C -1.260 174.829 176.000 0.148 0.000 1.024 722 Q CA -0.637 55.132 55.803 -0.057 0.000 0.768 722 Q CB 1.277 30.014 28.738 -0.002 0.000 1.250 722 Q HN 0.356 nan 8.270 nan 0.000 0.447 723 F N 3.381 123.313 119.950 -0.030 0.000 2.388 723 F HA 0.554 5.081 4.527 0.000 0.000 0.358 723 F C -0.028 175.748 175.800 -0.040 0.000 1.122 723 F CA -1.267 56.709 58.000 -0.040 0.000 1.056 723 F CB 0.661 39.635 39.000 -0.044 0.000 1.155 723 F HN 0.336 nan 8.300 nan 0.000 0.461 724 I N 2.026 122.674 120.570 0.131 0.000 2.534 724 I HA 0.256 4.426 4.170 0.000 0.000 0.288 724 I C -0.165 175.953 176.117 0.001 0.000 1.077 724 I CA -0.565 60.762 61.300 0.045 0.000 1.051 724 I CB 2.136 40.147 38.000 0.017 0.000 1.234 724 I HN 0.319 nan 8.210 nan 0.000 0.425 725 S N 3.722 119.413 115.700 -0.015 0.000 2.576 725 S HA 0.462 4.932 4.470 0.000 0.000 0.276 725 S C 0.387 174.953 174.600 -0.058 0.000 1.339 725 S CA -0.662 57.514 58.200 -0.040 0.000 1.039 725 S CB 1.207 64.384 63.200 -0.038 0.000 0.902 725 S HN 0.693 nan 8.310 nan 0.000 0.516 726 A N 1.778 124.560 122.820 -0.062 0.000 2.440 726 A HA 0.350 4.670 4.320 0.000 0.000 0.251 726 A C 1.306 178.843 177.584 -0.078 0.000 1.089 726 A CA -0.209 51.781 52.037 -0.079 0.000 0.779 726 A CB 0.251 19.219 19.000 -0.054 0.000 1.022 726 A HN 0.811 nan 8.150 nan 0.000 0.492 727 S N 1.320 116.953 115.700 -0.112 0.000 2.456 727 S HA 0.118 4.588 4.470 0.000 0.000 0.224 727 S C 0.704 175.262 174.600 -0.069 0.000 1.035 727 S CA 1.028 59.172 58.200 -0.093 0.000 0.940 727 S CB -0.210 62.913 63.200 -0.127 0.000 0.799 727 S HN 0.775 nan 8.310 nan 0.000 0.508 728 K N 0.855 121.204 120.400 -0.085 0.000 2.557 728 K HA 0.372 4.692 4.320 0.000 0.000 0.257 728 K C -1.704 174.905 176.600 0.015 0.000 0.933 728 K CA -0.410 55.863 56.287 -0.023 0.000 0.820 728 K CB 1.796 34.282 32.500 -0.024 0.000 1.330 728 K HN 0.247 nan 8.250 nan 0.000 0.432 729 S N 3.761 119.522 115.700 0.102 0.000 2.513 729 S HA 0.684 5.154 4.470 0.000 0.000 0.299 729 S C -0.464 174.246 174.600 0.183 0.000 1.087 729 S CA -0.794 57.507 58.200 0.168 0.000 1.012 729 S CB 0.926 64.271 63.200 0.240 0.000 1.044 729 S HN 0.515 nan 8.310 nan 0.000 0.485 730 I N 2.876 123.580 120.570 0.223 0.000 2.493 730 I HA 0.283 4.453 4.170 0.000 0.000 0.279 730 I C -0.691 175.588 176.117 0.270 0.000 1.045 730 I CA -0.948 60.488 61.300 0.227 0.000 1.106 730 I CB 1.863 40.016 38.000 0.256 0.000 1.216 730 I HN 0.434 nan 8.210 nan 0.000 0.459 731 V N 5.165 125.166 119.914 0.144 0.000 2.715 731 V HA 0.012 4.132 4.120 0.000 0.000 0.299 731 V C 0.850 177.019 176.094 0.125 0.000 1.054 731 V CA -0.182 62.169 62.300 0.085 0.000 1.077 731 V CB 0.635 32.427 31.823 -0.052 0.000 0.972 731 V HN 0.614 nan 8.190 nan 0.000 0.484 732 H N 7.958 126.976 119.070 -0.086 0.000 3.064 732 H HA 0.004 4.560 4.556 0.000 0.000 0.329 732 H C -1.381 173.859 175.328 -0.148 0.000 1.020 732 H CA -0.827 54.993 56.048 -0.379 0.000 1.402 732 H CB 1.518 30.917 29.762 -0.605 0.000 1.379 732 H HN 0.427 nan 8.280 nan 0.000 0.594 733 P HA -0.102 nan 4.420 nan 0.000 0.218 733 P C 0.674 177.961 177.300 -0.021 0.000 1.148 733 P CA 1.070 64.049 63.100 -0.202 0.000 0.822 733 P CB 0.363 31.921 31.700 -0.236 0.000 0.784 734 S N -2.095 113.690 115.700 0.142 0.000 2.575 734 S HA 0.092 4.562 4.470 0.000 0.000 0.237 734 S C 0.231 174.941 174.600 0.185 0.000 0.975 734 S CA -0.607 57.701 58.200 0.181 0.000 0.960 734 S CB -0.798 62.520 63.200 0.197 0.000 0.822 734 S HN 0.091 nan 8.310 nan 0.000 0.472 735 Y N 4.027 124.371 120.300 0.074 0.000 2.620 735 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 735 Y C 0.176 176.071 175.900 -0.008 0.000 1.186 735 Y CA -0.428 57.677 58.100 0.007 0.000 1.467 735 Y CB 0.187 38.650 38.460 0.006 0.000 1.262 735 Y HN 0.083 nan 8.280 nan 0.000 0.550 736 N N 4.121 122.483 118.700 -0.564 0.000 2.479 736 N HA 0.046 4.786 4.740 0.000 0.000 0.261 736 N C 0.137 175.109 175.510 -0.897 0.000 0.979 736 N CA 0.133 52.832 53.050 -0.584 0.000 0.930 736 N CB 1.714 40.034 38.487 -0.278 0.000 1.172 736 N HN 0.782 nan 8.380 nan 0.000 0.499 737 S N 3.453 118.612 115.700 -0.901 0.000 2.481 737 S HA 0.010 4.480 4.470 0.000 0.000 0.231 737 S C 1.096 175.516 174.600 -0.300 0.000 0.996 737 S CA 0.783 58.624 58.200 -0.599 0.000 0.942 737 S CB 0.027 63.082 63.200 -0.241 0.000 0.768 737 S HN 0.553 nan 8.310 nan 0.000 0.520 738 N N 1.318 119.849 118.700 -0.281 0.000 2.173 738 N HA -0.036 4.704 4.740 0.000 0.000 0.184 738 N C 1.936 177.285 175.510 -0.268 0.000 1.025 738 N CA 1.969 54.887 53.050 -0.221 0.000 0.852 738 N CB -0.843 37.540 38.487 -0.173 0.000 0.998 738 N HN 0.741 nan 8.380 nan 0.000 0.427 739 T N -1.415 112.972 114.554 -0.278 0.000 3.057 739 T HA 0.240 4.590 4.350 0.000 0.000 0.254 739 T C 1.071 175.555 174.700 -0.359 0.000 1.094 739 T CA -0.048 61.872 62.100 -0.300 0.000 1.088 739 T CB 0.045 68.795 68.868 -0.196 0.000 0.934 739 T HN 0.193 nan 8.240 nan 0.000 0.497 740 L N -0.057 120.999 121.223 -0.279 0.000 4.232 740 L HA -0.172 4.168 4.340 0.000 0.000 0.415 740 L C 0.134 177.029 176.870 0.042 0.000 1.168 740 L CA 0.106 54.894 54.840 -0.087 0.000 0.966 740 L CB -2.519 39.422 42.059 -0.196 0.000 2.052 740 L HN 0.376 nan 8.230 nan 0.000 0.887 741 N N 2.242 120.931 118.700 -0.018 0.000 2.492 741 N HA 0.090 4.830 4.740 0.000 0.000 0.262 741 N C 0.731 176.300 175.510 0.098 0.000 1.202 741 N CA 0.704 53.779 53.050 0.042 0.000 0.926 741 N CB 0.267 38.752 38.487 -0.002 0.000 1.078 741 N HN 0.252 nan 8.380 nan 0.000 0.454 742 N N 1.098 119.849 118.700 0.085 0.000 2.756 742 N HA -0.222 4.518 4.740 0.000 0.000 0.248 742 N C -1.298 174.184 175.510 -0.046 0.000 1.062 742 N CA 0.425 53.428 53.050 -0.078 0.000 0.696 742 N CB -1.090 37.284 38.487 -0.188 0.000 0.946 742 N HN 0.646 nan 8.380 nan 0.000 0.548 743 D N 1.319 121.731 120.400 0.019 0.000 2.551 743 D HA 0.428 5.068 4.640 0.000 0.000 0.223 743 D C 0.005 176.200 176.300 -0.174 0.000 1.144 743 D CA 0.076 54.078 54.000 0.003 0.000 1.025 743 D CB -0.201 40.720 40.800 0.201 0.000 1.085 743 D HN 0.504 nan 8.370 nan 0.000 0.506 744 I N 2.304 122.697 120.570 -0.294 0.000 2.752 744 I HA 0.409 4.579 4.170 0.000 0.000 0.295 744 I C -1.570 174.504 176.117 -0.072 0.000 1.219 744 I CA -0.915 60.252 61.300 -0.221 0.000 1.030 744 I CB 1.504 39.253 38.000 -0.418 0.000 1.259 744 I HN 0.192 nan 8.210 nan 0.000 0.423 745 M N 6.813 126.463 119.600 0.084 0.000 2.470 745 M HA 0.582 5.062 4.480 0.000 0.000 0.285 745 M C -2.333 174.123 176.300 0.261 0.000 1.213 745 M CA -0.747 54.676 55.300 0.205 0.000 0.901 745 M CB 2.330 34.991 32.600 0.100 0.000 1.718 745 M HN 0.422 nan 8.290 nan 0.000 0.469 746 L N 3.441 124.853 121.223 0.314 0.000 2.325 746 L HA 0.706 5.046 4.340 0.000 0.000 0.278 746 L C -1.027 176.043 176.870 0.334 0.000 1.023 746 L CA -0.752 54.269 54.840 0.302 0.000 0.811 746 L CB 2.098 44.273 42.059 0.193 0.000 1.249 746 L HN 0.713 nan 8.230 nan 0.000 0.431 747 I N 2.901 123.651 120.570 0.301 0.000 2.466 747 I HA 0.346 4.516 4.170 0.000 0.000 0.289 747 I C -0.407 175.637 176.117 -0.123 0.000 1.026 747 I CA -0.606 60.756 61.300 0.104 0.000 1.078 747 I CB 2.029 40.066 38.000 0.062 0.000 1.249 747 I HN 0.492 nan 8.210 nan 0.000 0.429 748 K N 6.785 126.886 120.400 -0.498 0.000 2.156 748 K HA 0.599 4.919 4.320 0.000 0.000 0.271 748 K C -0.954 175.355 176.600 -0.485 0.000 0.995 748 K CA -0.594 55.088 56.287 -1.008 0.000 0.890 748 K CB 1.170 32.822 32.500 -1.413 0.000 1.073 748 K HN 0.550 nan 8.250 nan 0.000 0.454 749 L N 4.621 125.594 121.223 -0.417 0.000 2.371 749 L HA 0.198 4.538 4.340 0.000 0.000 0.272 749 L C 1.322 178.074 176.870 -0.197 0.000 1.124 749 L CA -0.291 54.415 54.840 -0.225 0.000 0.816 749 L CB 0.972 42.939 42.059 -0.152 0.000 1.129 749 L HN 0.725 nan 8.230 nan 0.000 0.448 750 K N 0.740 121.065 120.400 -0.126 0.000 2.209 750 K HA -0.067 4.254 4.320 0.000 0.000 0.204 750 K C 0.438 176.992 176.600 -0.077 0.000 1.048 750 K CA 0.930 57.160 56.287 -0.095 0.000 0.940 750 K CB 0.100 32.562 32.500 -0.064 0.000 0.729 750 K HN 0.770 nan 8.250 nan 0.000 0.451 751 S N -1.059 114.600 115.700 -0.069 0.000 2.588 751 S HA 0.635 5.105 4.470 0.000 0.000 0.275 751 S C -0.835 173.736 174.600 -0.048 0.000 1.130 751 S CA -1.224 56.946 58.200 -0.049 0.000 0.855 751 S CB 1.993 65.175 63.200 -0.030 0.000 1.116 751 S HN 0.094 nan 8.310 nan 0.000 0.472 752 A N 1.271 124.072 122.820 -0.032 0.000 2.450 752 A HA 0.680 5.001 4.320 0.000 0.000 0.255 752 A C 0.820 178.400 177.584 -0.006 0.000 1.096 752 A CA -0.045 51.981 52.037 -0.018 0.000 0.778 752 A CB -0.634 18.365 19.000 -0.002 0.000 1.031 752 A HN 1.686 nan 8.150 nan 0.000 0.494 753 A N 2.544 125.366 122.820 0.004 0.000 2.425 753 A HA 0.475 4.795 4.320 0.000 0.000 0.242 753 A C 0.708 178.301 177.584 0.016 0.000 1.077 753 A CA 0.020 52.066 52.037 0.014 0.000 0.781 753 A CB -0.041 18.977 19.000 0.029 0.000 1.020 753 A HN 0.954 nan 8.150 nan 0.000 0.494 754 S N 1.468 117.175 115.700 0.012 0.000 2.399 754 S HA 0.383 4.853 4.470 0.000 0.000 0.301 754 S C -0.080 174.532 174.600 0.019 0.000 1.093 754 S CA -0.266 57.941 58.200 0.011 0.000 1.077 754 S CB -0.196 63.006 63.200 0.002 0.000 0.980 754 S HN 0.477 nan 8.310 nan 0.000 0.494 755 L N 4.575 125.813 121.223 0.025 0.000 2.349 755 L HA 0.448 4.789 4.340 0.000 0.000 0.275 755 L C 0.405 177.291 176.870 0.027 0.000 1.115 755 L CA -0.404 54.456 54.840 0.033 0.000 0.820 755 L CB 0.294 42.377 42.059 0.040 0.000 1.135 755 L HN 0.703 nan 8.230 nan 0.000 0.445 756 N N -1.058 117.659 118.700 0.030 0.000 3.364 756 N HA 0.139 4.879 4.740 0.000 0.000 0.294 756 N C 0.240 175.768 175.510 0.029 0.000 1.562 756 N CA -0.236 52.829 53.050 0.024 0.000 0.862 756 N CB 0.475 38.971 38.487 0.016 0.000 1.691 756 N HN 0.316 nan 8.380 nan 0.000 0.572 757 S N -0.894 114.820 115.700 0.025 0.000 2.447 757 S HA -0.053 4.417 4.470 0.000 0.000 0.233 757 S C 1.173 175.789 174.600 0.028 0.000 1.006 757 S CA 0.675 58.891 58.200 0.028 0.000 0.957 757 S CB -0.401 62.812 63.200 0.021 0.000 0.773 757 S HN 0.567 nan 8.310 nan 0.000 0.507 758 R N -0.004 120.510 120.500 0.023 0.000 2.308 758 R HA 0.344 4.684 4.340 0.000 0.000 0.202 758 R C -0.680 175.636 176.300 0.026 0.000 0.898 758 R CA 0.169 56.281 56.100 0.019 0.000 1.046 758 R CB 0.706 31.015 30.300 0.015 0.000 1.026 758 R HN 0.264 nan 8.270 nan 0.000 0.512 759 V N 1.210 121.146 119.914 0.036 0.000 2.398 759 V HA 0.614 4.734 4.120 0.000 0.000 0.282 759 V C -0.821 175.312 176.094 0.064 0.000 1.014 759 V CA -0.758 61.572 62.300 0.049 0.000 0.838 759 V CB 1.339 33.188 31.823 0.043 0.000 1.018 759 V HN 0.179 nan 8.190 nan 0.000 0.432 760 A N 3.251 126.126 122.820 0.092 0.000 2.549 760 A HA 0.885 5.205 4.320 0.000 0.000 0.297 760 A C -0.156 177.520 177.584 0.153 0.000 1.061 760 A CA -0.561 51.541 52.037 0.108 0.000 0.690 760 A CB 1.860 20.926 19.000 0.110 0.000 1.287 760 A HN 0.622 nan 8.150 nan 0.000 0.402 761 S N 0.255 116.028 115.700 0.122 0.000 2.603 761 S HA 0.516 4.987 4.470 0.000 0.000 0.268 761 S C -0.105 174.554 174.600 0.097 0.000 1.317 761 S CA -0.174 58.097 58.200 0.120 0.000 1.012 761 S CB 0.874 64.123 63.200 0.082 0.000 0.926 761 S HN 0.797 nan 8.310 nan 0.000 0.539 762 I N 1.791 122.377 120.570 0.028 0.000 2.441 762 I HA 0.345 4.515 4.170 0.000 0.000 0.295 762 I C 0.190 176.255 176.117 -0.087 0.000 0.994 762 I CA -0.326 60.891 61.300 -0.139 0.000 1.144 762 I CB 1.520 39.209 38.000 -0.517 0.000 1.314 762 I HN 0.768 nan 8.210 nan 0.000 0.445 763 S N 7.024 122.674 115.700 -0.083 0.000 2.572 763 S HA 0.424 4.894 4.470 0.000 0.000 0.279 763 S C 0.020 174.590 174.600 -0.051 0.000 1.341 763 S CA -0.687 57.483 58.200 -0.050 0.000 1.043 763 S CB 0.309 63.483 63.200 -0.042 0.000 0.887 763 S HN 0.579 nan 8.310 nan 0.000 0.516 764 L N 2.627 123.836 121.223 -0.024 0.000 2.436 764 L HA 0.406 4.746 4.340 0.000 0.000 0.265 764 L C -1.940 174.925 176.870 -0.009 0.000 1.168 764 L CA -2.233 52.603 54.840 -0.006 0.000 0.815 764 L CB 0.204 42.267 42.059 0.007 0.000 1.109 764 L HN 0.498 nan 8.230 nan 0.000 0.462 765 P HA 0.094 nan 4.420 nan 0.000 0.274 765 P C 0.175 177.473 177.300 -0.003 0.000 1.231 765 P CA -0.341 62.755 63.100 -0.007 0.000 0.790 765 P CB 0.688 32.387 31.700 -0.001 0.000 0.951 766 T N -3.063 111.484 114.554 -0.012 0.000 3.014 766 T HA 0.194 4.544 4.350 0.000 0.000 0.250 766 T C 0.650 175.342 174.700 -0.013 0.000 1.060 766 T CA 0.195 62.289 62.100 -0.011 0.000 1.040 766 T CB -0.253 68.607 68.868 -0.013 0.000 0.971 766 T HN 0.585 nan 8.240 nan 0.000 0.497 767 S N -0.499 115.189 115.700 -0.020 0.000 2.596 767 S HA 0.594 5.064 4.470 0.000 0.000 0.270 767 S C -0.416 174.161 174.600 -0.037 0.000 1.155 767 S CA -1.053 57.131 58.200 -0.026 0.000 0.827 767 S CB 0.893 64.076 63.200 -0.029 0.000 1.130 767 S HN 0.338 nan 8.310 nan 0.000 0.467 768 c N 1.887 120.460 118.600 -0.045 0.000 2.700 768 c HA 0.734 5.305 4.570 0.000 0.000 0.397 768 c C 1.431 175.462 174.090 -0.098 0.000 1.301 768 c CA 0.113 56.400 56.329 -0.069 0.000 2.219 768 c CB -0.412 42.060 42.510 -0.064 0.000 2.699 768 c HN 1.057 nan 8.230 nan 0.000 0.669 769 A N 2.370 125.096 122.820 -0.157 0.000 2.286 769 A HA 0.624 4.944 4.320 0.000 0.000 0.286 769 A C 0.150 177.622 177.584 -0.188 0.000 1.097 769 A CA -0.092 51.838 52.037 -0.179 0.000 0.821 769 A CB 0.362 19.216 19.000 -0.243 0.000 1.076 769 A HN 0.853 nan 8.150 nan 0.000 0.490 770 S N -0.175 115.436 115.700 -0.147 0.000 2.593 770 S HA 0.623 5.093 4.470 0.000 0.000 0.297 770 S C 0.436 174.962 174.600 -0.124 0.000 1.112 770 S CA -0.049 58.080 58.200 -0.118 0.000 1.043 770 S CB 1.486 64.640 63.200 -0.078 0.000 1.054 770 S HN 1.325 nan 8.310 nan 0.000 0.516 771 A N 0.882 123.646 122.820 -0.093 0.000 2.565 771 A HA 0.463 4.783 4.320 0.000 0.000 0.237 771 A C 1.496 179.043 177.584 -0.063 0.000 1.053 771 A CA 0.631 52.626 52.037 -0.071 0.000 0.755 771 A CB -1.076 17.901 19.000 -0.039 0.000 0.980 771 A HN 1.801 nan 8.150 nan 0.000 0.506 772 G N 1.649 110.411 108.800 -0.063 0.000 2.234 772 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 772 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 772 G C 0.531 175.396 174.900 -0.059 0.000 0.997 772 G CA 0.397 45.465 45.100 -0.054 0.000 0.623 772 G HN 1.274 nan 8.290 nan 0.000 0.514 773 T N 3.000 117.509 114.554 -0.075 0.000 2.928 773 T HA 0.394 4.744 4.350 0.000 0.000 0.305 773 T C 0.301 174.962 174.700 -0.066 0.000 1.035 773 T CA 0.336 62.392 62.100 -0.073 0.000 1.145 773 T CB 1.113 69.920 68.868 -0.102 0.000 0.963 773 T HN 0.288 nan 8.240 nan 0.000 0.545 774 Q N 1.641 121.416 119.800 -0.043 0.000 2.267 774 Q HA 0.382 4.722 4.340 0.000 0.000 0.255 774 Q C -0.561 175.427 176.000 -0.021 0.000 0.923 774 Q CA -0.178 55.610 55.803 -0.024 0.000 0.925 774 Q CB 1.193 29.930 28.738 -0.001 0.000 1.195 774 Q HN 0.735 nan 8.270 nan 0.000 0.417 775 c N 1.952 120.543 118.600 -0.016 0.000 3.044 775 c HA 0.636 5.207 4.570 0.000 0.000 0.315 775 c C -0.558 173.546 174.090 0.022 0.000 1.320 775 c CA -0.873 55.450 56.329 -0.010 0.000 1.582 775 c CB 1.450 43.936 42.510 -0.039 0.000 2.039 775 c HN 0.753 nan 8.230 nan 0.000 0.466 776 L N 2.155 123.399 121.223 0.035 0.000 2.305 776 L HA 0.712 5.052 4.340 0.000 0.000 0.284 776 L C -0.849 176.041 176.870 0.033 0.000 1.013 776 L CA -0.004 54.871 54.840 0.059 0.000 0.819 776 L CB 0.430 42.547 42.059 0.097 0.000 1.227 776 L HN 0.566 nan 8.230 nan 0.000 0.417 777 I N 4.210 124.783 120.570 0.006 0.000 2.441 777 I HA 0.642 4.812 4.170 0.000 0.000 0.295 777 I C -0.266 175.825 176.117 -0.044 0.000 0.994 777 I CA -0.374 60.920 61.300 -0.010 0.000 1.144 777 I CB 1.897 39.888 38.000 -0.015 0.000 1.314 777 I HN 0.726 nan 8.210 nan 0.000 0.445 778 S N 3.305 118.973 115.700 -0.053 0.000 2.579 778 S HA 1.006 5.476 4.470 0.000 0.000 0.272 778 S C -0.531 173.966 174.600 -0.172 0.000 1.141 778 S CA -0.702 57.395 58.200 -0.172 0.000 0.843 778 S CB 2.513 65.570 63.200 -0.239 0.000 1.122 778 S HN 1.147 nan 8.310 nan 0.000 0.468 779 G N -0.269 108.337 108.800 -0.322 0.000 2.313 779 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 779 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 779 G C -1.409 173.275 174.900 -0.361 0.000 1.356 779 G CA -0.800 44.133 45.100 -0.278 0.000 0.833 779 G HN 0.646 nan 8.290 nan 0.000 0.552 780 W N 1.214 122.470 121.300 -0.074 0.000 3.067 780 W HA 0.397 5.057 4.660 0.000 0.000 0.417 780 W C 1.086 177.620 176.519 0.025 0.000 1.029 780 W CA -0.094 57.162 57.345 -0.148 0.000 1.992 780 W CB 0.784 29.942 29.460 -0.503 0.000 1.122 780 W HN 0.804 nan 8.180 nan 0.000 0.681 781 G N 1.197 110.152 108.800 0.259 0.000 2.653 781 G HA2 -0.071 3.889 3.960 0.000 0.000 0.265 781 G HA3 -0.071 3.889 3.960 0.000 0.000 0.265 781 G C 0.078 175.012 174.900 0.057 0.000 1.237 781 G CA -0.416 44.857 45.100 0.289 0.000 0.946 781 G HN -0.049 nan 8.290 nan 0.000 0.522 782 N N -0.775 117.820 118.700 -0.176 0.000 2.356 782 N HA -0.032 4.709 4.740 0.000 0.000 0.252 782 N C 1.505 176.878 175.510 -0.227 0.000 1.241 782 N CA 0.825 53.546 53.050 -0.548 0.000 0.861 782 N CB 0.893 39.089 38.487 -0.486 0.000 1.075 782 N HN 0.484 nan 8.380 nan 0.000 0.461 783 T N -0.520 113.906 114.554 -0.214 0.000 3.069 783 T HA 0.232 4.582 4.350 0.000 0.000 0.252 783 T C 0.332 174.982 174.700 -0.084 0.000 1.053 783 T CA 0.125 62.160 62.100 -0.107 0.000 0.964 783 T CB 0.092 68.915 68.868 -0.076 0.000 1.005 783 T HN 0.338 nan 8.240 nan 0.000 0.532 784 K N 1.349 121.687 120.400 -0.103 0.000 2.203 784 K HA 0.469 4.790 4.320 0.000 0.000 0.251 784 K C 0.718 177.293 176.600 -0.043 0.000 0.944 784 K CA -0.295 55.955 56.287 -0.061 0.000 0.829 784 K CB 1.859 34.324 32.500 -0.059 0.000 1.125 784 K HN 0.143 nan 8.250 nan 0.000 0.430 785 S N -0.268 115.420 115.700 -0.019 0.000 2.501 785 S HA 0.067 4.537 4.470 0.000 0.000 0.220 785 S C 0.536 175.137 174.600 0.002 0.000 0.997 785 S CA -0.045 58.153 58.200 -0.003 0.000 0.919 785 S CB 0.306 63.508 63.200 0.005 0.000 0.778 785 S HN 0.297 nan 8.310 nan 0.000 0.523 786 S N 0.586 116.284 115.700 -0.003 0.000 2.672 786 S HA 0.707 5.177 4.470 0.000 0.000 0.291 786 S C 0.034 174.633 174.600 -0.001 0.000 1.145 786 S CA -0.038 58.164 58.200 0.003 0.000 1.013 786 S CB 1.056 64.259 63.200 0.005 0.000 1.017 786 S HN 1.158 nan 8.310 nan 0.000 0.487 787 G N 2.201 111.004 108.800 0.005 0.000 2.685 787 G HA2 0.054 4.014 3.960 0.000 0.000 0.387 787 G HA3 0.054 4.014 3.960 0.000 0.000 0.387 787 G C -0.472 174.420 174.900 -0.014 0.000 1.324 787 G CA -0.356 44.746 45.100 0.004 0.000 0.878 787 G HN 1.376 nan 8.290 nan 0.000 0.527 788 T N -3.184 111.363 114.554 -0.011 0.000 2.971 788 T HA 0.805 5.155 4.350 0.000 0.000 0.304 788 T C -0.508 174.164 174.700 -0.047 0.000 1.038 788 T CA 0.371 62.443 62.100 -0.046 0.000 1.007 788 T CB 1.967 70.879 68.868 0.073 0.000 1.055 788 T HN 2.171 nan 8.240 nan 0.000 0.451 789 S N 1.995 117.590 115.700 -0.175 0.000 2.649 789 S HA 0.569 5.039 4.470 0.000 0.000 0.274 789 S C -1.992 172.474 174.600 -0.224 0.000 1.176 789 S CA -0.715 57.431 58.200 -0.092 0.000 0.988 789 S CB 0.675 63.845 63.200 -0.049 0.000 1.071 789 S HN 0.662 nan 8.310 nan 0.000 0.478 790 Y N 4.754 125.084 120.300 0.049 0.000 2.331 790 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 790 Y C -1.674 174.264 175.900 0.063 0.000 0.976 790 Y CA -1.525 56.613 58.100 0.064 0.000 1.137 790 Y CB 1.303 39.807 38.460 0.073 0.000 1.172 790 Y HN 0.506 nan 8.280 nan 0.000 0.478 791 P HA 0.176 nan 4.420 nan 0.000 0.276 791 P C -0.469 176.956 177.300 0.208 0.000 1.252 791 P CA -0.254 62.935 63.100 0.149 0.000 0.802 791 P CB 1.854 33.611 31.700 0.096 0.000 1.035 792 D N -0.609 119.892 120.400 0.168 0.000 2.262 792 D HA 0.023 4.663 4.640 0.000 0.000 0.212 792 D C 0.828 177.300 176.300 0.287 0.000 0.964 792 D CA 0.793 54.893 54.000 0.166 0.000 0.875 792 D CB 0.192 41.050 40.800 0.097 0.000 0.996 792 D HN 0.272 nan 8.370 nan 0.000 0.497 793 V N -0.168 119.885 119.914 0.232 0.000 2.973 793 V HA 0.411 4.531 4.120 0.000 0.000 0.314 793 V C 0.106 176.226 176.094 0.044 0.000 1.066 793 V CA -1.193 61.242 62.300 0.224 0.000 1.021 793 V CB 1.624 33.503 31.823 0.094 0.000 1.076 793 V HN -0.114 nan 8.190 nan 0.000 0.462 794 L N 3.181 124.305 121.223 -0.166 0.000 2.410 794 L HA 0.427 4.767 4.340 0.000 0.000 0.273 794 L C 0.194 176.784 176.870 -0.467 0.000 1.152 794 L CA 0.570 54.964 54.840 -0.743 0.000 0.855 794 L CB 0.023 41.612 42.059 -0.784 0.000 1.129 794 L HN 0.754 nan 8.230 nan 0.000 0.463 795 K N 3.947 124.051 120.400 -0.494 0.000 2.156 795 K HA 0.553 4.873 4.320 0.000 0.000 0.250 795 K C -1.099 175.236 176.600 -0.441 0.000 0.955 795 K CA -0.433 55.625 56.287 -0.381 0.000 0.855 795 K CB 1.712 34.062 32.500 -0.250 0.000 1.101 795 K HN 0.601 nan 8.250 nan 0.000 0.434 796 c N 1.514 119.766 118.600 -0.581 0.000 2.802 796 c HA 0.675 5.245 4.570 0.000 0.000 0.307 796 c C -1.106 172.677 174.090 -0.513 0.000 1.222 796 c CA -0.811 55.125 56.329 -0.655 0.000 1.580 796 c CB 1.445 43.317 42.510 -1.062 0.000 2.119 796 c HN 0.754 nan 8.230 nan 0.000 0.479 797 L N 2.634 123.755 121.223 -0.170 0.000 2.505 797 L HA 0.514 4.855 4.340 0.000 0.000 0.266 797 L C -0.932 176.037 176.870 0.165 0.000 0.954 797 L CA -0.174 54.714 54.840 0.080 0.000 0.852 797 L CB 1.164 43.270 42.059 0.078 0.000 1.282 797 L HN 0.622 nan 8.230 nan 0.000 0.403 798 K N 4.052 124.613 120.400 0.269 0.000 2.258 798 K HA 0.846 5.166 4.320 0.000 0.000 0.284 798 K C -0.825 175.915 176.600 0.233 0.000 1.051 798 K CA -0.254 56.156 56.287 0.204 0.000 0.923 798 K CB 1.455 34.064 32.500 0.181 0.000 1.046 798 K HN 0.726 nan 8.250 nan 0.000 0.474 799 A N 4.322 127.217 122.820 0.124 0.000 2.574 799 A HA 0.580 4.901 4.320 0.000 0.000 0.297 799 A C -2.823 174.700 177.584 -0.102 0.000 1.062 799 A CA -1.473 50.572 52.037 0.013 0.000 0.686 799 A CB 1.588 20.595 19.000 0.011 0.000 1.285 799 A HN 0.449 nan 8.150 nan 0.000 0.403 800 P HA 0.501 nan 4.420 nan 0.000 0.284 800 P C -0.495 176.732 177.300 -0.123 0.000 1.258 800 P CA -0.348 62.660 63.100 -0.153 0.000 0.824 800 P CB 0.889 32.491 31.700 -0.163 0.000 1.038 801 I N 2.079 122.603 120.570 -0.078 0.000 2.648 801 I HA 0.053 4.223 4.170 0.000 0.000 0.284 801 I C 0.867 176.969 176.117 -0.024 0.000 1.153 801 I CA -0.013 61.270 61.300 -0.028 0.000 1.426 801 I CB -0.034 37.877 38.000 -0.147 0.000 1.381 801 I HN 0.135 nan 8.210 nan 0.000 0.571 802 L N 5.219 126.465 121.223 0.039 0.000 2.360 802 L HA 0.317 4.657 4.340 0.000 0.000 0.271 802 L C 0.648 177.540 176.870 0.037 0.000 1.057 802 L CA -0.666 54.187 54.840 0.022 0.000 0.803 802 L CB 1.512 43.593 42.059 0.036 0.000 1.207 802 L HN 0.694 nan 8.230 nan 0.000 0.445 803 S N -0.985 114.726 115.700 0.019 0.000 2.563 803 S HA -0.079 4.392 4.470 0.000 0.000 0.284 803 S C 0.616 175.245 174.600 0.048 0.000 1.331 803 S CA -0.321 57.893 58.200 0.022 0.000 1.047 803 S CB 0.933 64.141 63.200 0.014 0.000 0.859 803 S HN 0.768 nan 8.310 nan 0.000 0.514 804 D N 1.979 122.409 120.400 0.049 0.000 2.149 804 D HA -0.168 4.472 4.640 0.000 0.000 0.198 804 D C 2.139 178.476 176.300 0.062 0.000 0.990 804 D CA 1.942 55.983 54.000 0.069 0.000 0.839 804 D CB -0.331 40.503 40.800 0.056 0.000 0.948 804 D HN 0.692 nan 8.370 nan 0.000 0.460 805 S N -1.157 114.569 115.700 0.043 0.000 2.368 805 S HA -0.122 4.348 4.470 0.000 0.000 0.224 805 S C 2.186 176.810 174.600 0.040 0.000 1.029 805 S CA 1.233 59.456 58.200 0.039 0.000 0.988 805 S CB -0.522 62.694 63.200 0.026 0.000 0.838 805 S HN 0.120 nan 8.310 nan 0.000 0.462 806 S N 0.556 116.278 115.700 0.036 0.000 2.383 806 S HA -0.082 4.388 4.470 0.000 0.000 0.227 806 S C 2.123 176.751 174.600 0.046 0.000 1.026 806 S CA 0.893 59.111 58.200 0.030 0.000 0.981 806 S CB -0.871 62.343 63.200 0.023 0.000 0.818 806 S HN 0.754 nan 8.310 nan 0.000 0.472 807 c N 2.091 120.737 118.600 0.076 0.000 2.432 807 c HA -0.063 4.507 4.570 0.000 0.000 0.277 807 c C 2.482 176.666 174.090 0.156 0.000 1.249 807 c CA 1.046 57.449 56.329 0.123 0.000 1.725 807 c CB -1.063 41.523 42.510 0.127 0.000 2.028 807 c HN 0.543 nan 8.230 nan 0.000 0.477 808 K N 0.306 120.778 120.400 0.120 0.000 2.097 808 K HA -0.133 4.187 4.320 0.000 0.000 0.206 808 K C 2.382 179.041 176.600 0.099 0.000 1.049 808 K CA 1.635 57.996 56.287 0.123 0.000 0.933 808 K CB -0.362 32.193 32.500 0.092 0.000 0.717 808 K HN 0.525 nan 8.250 nan 0.000 0.442 809 S N 0.607 116.342 115.700 0.059 0.000 2.383 809 S HA -0.105 4.365 4.470 0.000 0.000 0.227 809 S C 2.033 176.626 174.600 -0.012 0.000 1.026 809 S CA 1.093 59.308 58.200 0.025 0.000 0.981 809 S CB -0.143 63.064 63.200 0.011 0.000 0.818 809 S HN 0.361 nan 8.310 nan 0.000 0.472 810 A N -0.460 122.335 122.820 -0.042 0.000 1.969 810 A HA 0.138 4.458 4.320 0.000 0.000 0.218 810 A C 0.430 177.795 177.584 -0.366 0.000 1.169 810 A CA 0.868 52.768 52.037 -0.228 0.000 0.635 810 A CB -0.365 18.459 19.000 -0.292 0.000 0.810 810 A HN 0.651 nan 8.150 nan 0.000 0.445 811 Y N -0.574 119.763 120.300 0.061 0.000 2.584 811 Y HA 0.336 4.886 4.550 0.000 0.000 0.358 811 Y C -2.734 173.232 175.900 0.111 0.000 1.028 811 Y CA -3.212 54.959 58.100 0.118 0.000 1.148 811 Y CB 0.429 39.005 38.460 0.192 0.000 1.126 811 Y HN 0.089 nan 8.280 nan 0.000 0.658 812 P HA 0.078 nan 4.420 nan 0.000 0.264 812 P C 1.021 178.398 177.300 0.128 0.000 1.193 812 P CA 1.420 64.592 63.100 0.121 0.000 0.763 812 P CB 0.791 32.535 31.700 0.073 0.000 0.810 813 G N 2.861 111.723 108.800 0.104 0.000 2.155 813 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 813 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 813 G C 0.618 175.568 174.900 0.083 0.000 0.983 813 G CA 0.385 45.531 45.100 0.077 0.000 0.676 813 G HN 0.593 nan 8.290 nan 0.000 0.528 814 Q N -1.144 118.743 119.800 0.146 0.000 2.211 814 Q HA 0.349 4.689 4.340 0.000 0.000 0.242 814 Q C 0.575 176.706 176.000 0.218 0.000 0.825 814 Q CA -0.208 55.684 55.803 0.147 0.000 0.951 814 Q CB 1.134 30.013 28.738 0.235 0.000 1.130 814 Q HN 0.482 nan 8.270 nan 0.000 0.496 815 I N 2.742 123.442 120.570 0.217 0.000 2.304 815 I HA 0.163 4.333 4.170 0.000 0.000 0.291 815 I C 0.815 177.015 176.117 0.138 0.000 1.018 815 I CA 0.050 61.471 61.300 0.202 0.000 1.260 815 I CB 0.606 38.710 38.000 0.174 0.000 1.390 815 I HN 0.074 nan 8.210 nan 0.000 0.475 816 T N 1.607 116.241 114.554 0.133 0.000 2.862 816 T HA 0.221 4.571 4.350 0.000 0.000 0.276 816 T C 1.278 176.036 174.700 0.097 0.000 0.974 816 T CA -0.172 61.985 62.100 0.095 0.000 0.966 816 T CB 1.179 70.094 68.868 0.078 0.000 1.072 816 T HN 0.579 nan 8.240 nan 0.000 0.538 817 S N 0.230 115.971 115.700 0.069 0.000 2.547 817 S HA -0.060 4.410 4.470 0.000 0.000 0.235 817 S C 1.018 175.664 174.600 0.076 0.000 0.980 817 S CA 0.219 58.456 58.200 0.061 0.000 0.941 817 S CB -0.654 62.562 63.200 0.027 0.000 0.763 817 S HN 0.709 nan 8.310 nan 0.000 0.532 818 N N 0.836 119.597 118.700 0.102 0.000 2.276 818 N HA 0.365 5.105 4.740 0.000 0.000 0.212 818 N C -0.426 175.214 175.510 0.217 0.000 1.127 818 N CA 0.255 53.400 53.050 0.159 0.000 0.834 818 N CB 0.259 38.858 38.487 0.187 0.000 1.014 818 N HN 0.530 nan 8.380 nan 0.000 0.491 819 M N 0.277 119.992 119.600 0.191 0.000 2.572 819 M HA 0.464 4.944 4.480 0.000 0.000 0.299 819 M C -1.241 175.195 176.300 0.227 0.000 1.205 819 M CA -1.025 54.366 55.300 0.151 0.000 0.876 819 M CB 2.565 35.239 32.600 0.123 0.000 1.728 819 M HN -0.044 nan 8.290 nan 0.000 0.458 820 F N -0.903 119.092 119.950 0.075 0.000 2.626 820 F HA 0.849 5.376 4.527 0.000 0.000 0.311 820 F C -1.433 174.413 175.800 0.076 0.000 1.088 820 F CA -1.208 56.831 58.000 0.065 0.000 0.949 820 F CB 0.843 39.881 39.000 0.064 0.000 1.322 820 F HN 0.484 nan 8.300 nan 0.000 0.461 821 c N 2.251 121.000 118.600 0.248 0.000 2.370 821 c HA 0.964 5.534 4.570 0.000 0.000 0.354 821 c C 0.248 174.535 174.090 0.328 0.000 1.218 821 c CA 0.016 56.447 56.329 0.171 0.000 2.154 821 c CB 0.419 42.998 42.510 0.115 0.000 2.391 821 c HN 1.085 nan 8.230 nan 0.000 0.540 822 A N 1.835 124.834 122.820 0.298 0.000 2.539 822 A HA 0.983 5.304 4.320 0.000 0.000 0.296 822 A C -0.069 177.568 177.584 0.089 0.000 1.073 822 A CA 0.385 52.516 52.037 0.158 0.000 0.700 822 A CB 1.255 20.280 19.000 0.042 0.000 1.296 822 A HN 2.177 nan 8.150 nan 0.000 0.405 823 G N -0.472 108.255 108.800 -0.122 0.000 2.250 823 G HA2 0.300 4.261 3.960 0.000 0.000 0.196 823 G HA3 0.300 4.261 3.960 0.000 0.000 0.196 823 G C -1.555 173.032 174.900 -0.521 0.000 1.308 823 G CA -0.182 44.803 45.100 -0.192 0.000 1.207 823 G HN 1.398 nan 8.290 nan 0.000 0.505 824 Y N 0.352 120.685 120.300 0.056 0.000 2.332 824 Y HA 0.549 5.099 4.550 0.000 0.000 0.325 824 Y C 1.266 177.182 175.900 0.027 0.000 1.054 824 Y CA -0.788 57.334 58.100 0.036 0.000 1.119 824 Y CB 1.735 40.214 38.460 0.032 0.000 1.168 824 Y HN 0.434 nan 8.280 nan 0.000 0.439 825 L N 1.697 122.992 121.223 0.120 0.000 2.275 825 L HA -0.161 4.179 4.340 0.000 0.000 0.215 825 L C 1.797 178.709 176.870 0.069 0.000 1.119 825 L CA 1.468 56.349 54.840 0.068 0.000 0.790 825 L CB -0.137 41.942 42.059 0.033 0.000 0.919 825 L HN 0.739 nan 8.230 nan 0.000 0.443 826 E N 0.280 120.539 120.200 0.099 0.000 2.409 826 E HA 0.138 4.488 4.350 0.000 0.000 0.198 826 E C 1.144 177.777 176.600 0.056 0.000 1.024 826 E CA 0.532 56.971 56.400 0.065 0.000 0.861 826 E CB -0.146 29.590 29.700 0.059 0.000 0.788 826 E HN 0.311 nan 8.360 nan 0.000 0.521 827 G N -0.522 108.329 108.800 0.086 0.000 2.725 827 G HA2 0.002 3.962 3.960 0.000 0.000 0.220 827 G HA3 0.002 3.962 3.960 0.000 0.000 0.220 827 G C 0.790 175.714 174.900 0.040 0.000 1.357 827 G CA -0.033 45.107 45.100 0.067 0.000 0.866 827 G HN 1.130 nan 8.290 nan 0.000 0.548 828 G N -1.726 107.087 108.800 0.023 0.000 2.268 828 G HA2 -0.166 3.794 3.960 0.000 0.000 0.240 828 G HA3 -0.166 3.794 3.960 0.000 0.000 0.240 828 G C 0.273 175.165 174.900 -0.014 0.000 1.010 828 G CA 1.549 46.643 45.100 -0.011 0.000 0.618 828 G HN 1.442 nan 8.290 nan 0.000 0.516 829 K N 0.531 120.946 120.400 0.024 0.000 2.601 829 K HA 0.593 4.913 4.320 0.000 0.000 0.249 829 K C -1.703 175.000 176.600 0.172 0.000 0.966 829 K CA -0.726 55.593 56.287 0.052 0.000 0.827 829 K CB 2.271 34.724 32.500 -0.079 0.000 1.178 829 K HN 0.166 nan 8.250 nan 0.000 0.437 830 D N 0.390 120.869 120.400 0.131 0.000 2.710 830 D HA 0.130 4.770 4.640 0.000 0.000 0.276 830 D C -0.947 175.423 176.300 0.116 0.000 1.267 830 D CA -0.288 53.799 54.000 0.145 0.000 0.772 830 D CB 1.689 42.556 40.800 0.111 0.000 1.299 830 D HN 0.401 nan 8.370 nan 0.000 0.421 831 S N -0.402 115.382 115.700 0.141 0.000 2.645 831 S HA 0.727 5.197 4.470 0.000 0.000 0.266 831 S C 0.129 174.773 174.600 0.074 0.000 1.258 831 S CA -0.417 57.852 58.200 0.116 0.000 0.990 831 S CB 1.377 64.684 63.200 0.179 0.000 0.967 831 S HN 0.676 nan 8.310 nan 0.000 0.556 832 c N 0.037 118.685 118.600 0.079 0.000 3.336 832 c HA 0.445 5.015 4.570 0.000 0.000 0.339 832 c C -0.822 173.344 174.090 0.126 0.000 1.468 832 c CA -0.542 55.832 56.329 0.074 0.000 1.287 832 c CB 1.287 43.818 42.510 0.034 0.000 1.682 832 c HN 1.023 nan 8.230 nan 0.000 0.451 833 Q N 0.529 120.415 119.800 0.144 0.000 2.304 833 Q HA 0.314 4.655 4.340 0.000 0.000 0.315 833 Q C 1.137 177.339 176.000 0.337 0.000 1.075 833 Q CA 2.030 57.969 55.803 0.227 0.000 0.988 833 Q CB 0.326 29.208 28.738 0.240 0.000 1.146 833 Q HN 1.697 nan 8.270 nan 0.000 0.383 834 G N 4.306 113.311 108.800 0.341 0.000 2.217 834 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 834 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 834 G C 0.432 175.586 174.900 0.422 0.000 0.990 834 G CA 0.303 45.655 45.100 0.420 0.000 0.627 834 G HN 0.715 nan 8.290 nan 0.000 0.522 835 D N 1.020 121.596 120.400 0.293 0.000 2.323 835 D HA 0.157 4.797 4.640 0.000 0.000 0.209 835 D C 1.455 177.879 176.300 0.207 0.000 0.973 835 D CA 0.811 54.952 54.000 0.234 0.000 0.874 835 D CB -0.070 40.829 40.800 0.165 0.000 0.930 835 D HN 0.366 nan 8.370 nan 0.000 0.521 836 S N -0.338 115.492 115.700 0.217 0.000 2.817 836 S HA 0.168 4.638 4.470 0.000 0.000 0.333 836 S C 1.580 176.221 174.600 0.068 0.000 1.227 836 S CA 0.995 59.318 58.200 0.204 0.000 1.027 836 S CB 0.431 63.816 63.200 0.308 0.000 0.732 836 S HN 0.520 nan 8.310 nan 0.000 0.499 837 G N 2.379 111.200 108.800 0.036 0.000 2.225 837 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 837 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 837 G C 0.446 175.388 174.900 0.069 0.000 0.988 837 G CA 0.133 45.230 45.100 -0.005 0.000 0.625 837 G HN 1.147 nan 8.290 nan 0.000 0.527 838 G N 0.599 109.469 108.800 0.115 0.000 2.588 838 G HA2 0.641 4.601 3.960 0.000 0.000 0.281 838 G HA3 0.641 4.601 3.960 0.000 0.000 0.281 838 G C -2.079 172.910 174.900 0.148 0.000 1.236 838 G CA -0.357 44.825 45.100 0.136 0.000 0.969 838 G HN 0.339 nan 8.290 nan 0.000 0.504 839 P HA 0.341 nan 4.420 nan 0.000 0.282 839 P C -0.862 176.503 177.300 0.109 0.000 1.249 839 P CA -0.410 62.788 63.100 0.163 0.000 0.806 839 P CB 1.919 33.797 31.700 0.296 0.000 0.984 840 V N 3.311 123.264 119.914 0.066 0.000 2.349 840 V HA 0.231 4.351 4.120 0.000 0.000 0.284 840 V C 0.209 176.315 176.094 0.019 0.000 1.014 840 V CA -0.635 61.664 62.300 -0.001 0.000 0.826 840 V CB 1.729 33.497 31.823 -0.092 0.000 1.009 840 V HN 0.267 nan 8.190 nan 0.000 0.431 841 V N 3.985 123.905 119.914 0.010 0.000 2.459 841 V HA 0.511 4.632 4.120 0.000 0.000 0.295 841 V C -0.291 175.790 176.094 -0.022 0.000 1.029 841 V CA -0.320 61.958 62.300 -0.037 0.000 0.874 841 V CB 1.847 33.617 31.823 -0.087 0.000 0.985 841 V HN 0.975 nan 8.190 nan 0.000 0.438 842 c N 2.683 121.257 118.600 -0.043 0.000 2.381 842 c HA 0.503 5.073 4.570 0.000 0.000 0.328 842 c C 0.868 174.933 174.090 -0.042 0.000 1.190 842 c CA -0.818 55.486 56.329 -0.042 0.000 1.369 842 c CB 0.414 42.883 42.510 -0.067 0.000 2.029 842 c HN 1.022 nan 8.230 nan 0.000 0.448 843 S N 1.386 117.071 115.700 -0.026 0.000 3.581 843 S HA -0.128 4.342 4.470 0.000 0.000 0.354 843 S C 1.226 175.809 174.600 -0.029 0.000 1.059 843 S CA 1.730 59.917 58.200 -0.023 0.000 1.060 843 S CB -1.449 61.734 63.200 -0.028 0.000 0.908 843 S HN 2.424 nan 8.310 nan 0.000 0.475 844 G N -0.729 108.050 108.800 -0.035 0.000 2.143 844 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 844 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 844 G C -0.266 174.582 174.900 -0.087 0.000 0.981 844 G CA 0.549 45.618 45.100 -0.052 0.000 0.665 844 G HN 0.539 nan 8.290 nan 0.000 0.528 845 K N -0.341 120.006 120.400 -0.088 0.000 2.324 845 K HA 0.600 4.920 4.320 0.000 0.000 0.253 845 K C -0.448 176.093 176.600 -0.098 0.000 0.932 845 K CA -1.336 54.899 56.287 -0.086 0.000 0.799 845 K CB 2.211 34.678 32.500 -0.054 0.000 1.154 845 K HN 0.239 nan 8.250 nan 0.000 0.425 846 L N 3.824 124.989 121.223 -0.097 0.000 2.433 846 L HA 0.063 4.404 4.340 0.000 0.000 0.284 846 L C 0.910 177.792 176.870 0.020 0.000 1.120 846 L CA 0.767 55.572 54.840 -0.059 0.000 0.879 846 L CB 0.192 42.221 42.059 -0.051 0.000 1.232 846 L HN 0.434 nan 8.230 nan 0.000 0.454 847 Q N 3.516 123.341 119.800 0.042 0.000 2.391 847 Q HA 0.376 4.716 4.340 0.000 0.000 0.211 847 Q C 0.570 176.746 176.000 0.292 0.000 0.908 847 Q CA 0.621 56.476 55.803 0.086 0.000 0.920 847 Q CB 1.110 29.824 28.738 -0.040 0.000 1.056 847 Q HN 0.766 nan 8.270 nan 0.000 0.523 848 G N 0.225 109.202 108.800 0.295 0.000 2.672 848 G HA2 0.677 4.637 3.960 0.000 0.000 0.292 848 G HA3 0.677 4.637 3.960 0.000 0.000 0.292 848 G C -1.309 173.704 174.900 0.188 0.000 1.375 848 G CA -0.567 44.734 45.100 0.335 0.000 0.890 848 G HN 0.013 nan 8.290 nan 0.000 0.476 849 I N 0.649 121.328 120.570 0.183 0.000 2.498 849 I HA 0.250 4.421 4.170 0.000 0.000 0.290 849 I C 0.013 176.272 176.117 0.237 0.000 1.032 849 I CA -1.097 60.305 61.300 0.171 0.000 1.073 849 I CB 2.414 40.478 38.000 0.106 0.000 1.251 849 I HN 0.141 nan 8.210 nan 0.000 0.426 850 V N 5.061 125.136 119.914 0.267 0.000 2.475 850 V HA -0.050 4.070 4.120 0.000 0.000 0.292 850 V C 0.872 177.033 176.094 0.113 0.000 1.003 850 V CA 0.810 63.234 62.300 0.206 0.000 1.120 850 V CB 0.574 32.527 31.823 0.216 0.000 0.937 850 V HN 0.985 nan 8.190 nan 0.000 0.476 851 S N 5.286 120.947 115.700 -0.065 0.000 3.142 851 S HA 0.351 4.821 4.470 0.000 0.000 0.223 851 S C 0.001 174.674 174.600 0.122 0.000 0.939 851 S CA 0.079 58.358 58.200 0.131 0.000 0.826 851 S CB 0.552 63.820 63.200 0.113 0.000 0.823 851 S HN 0.886 nan 8.310 nan 0.000 0.612 852 W N -0.232 120.893 121.300 -0.293 0.000 2.937 852 W HA 0.616 5.276 4.660 0.000 0.000 0.360 852 W C -0.529 175.805 176.519 -0.308 0.000 1.215 852 W CA -0.475 56.701 57.345 -0.282 0.000 1.183 852 W CB 0.293 29.587 29.460 -0.278 0.000 1.458 852 W HN 0.577 nan 8.180 nan 0.000 0.574 853 G N 0.011 108.837 108.800 0.043 0.000 2.441 853 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 853 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 853 G C -2.014 173.031 174.900 0.243 0.000 1.393 853 G CA -0.809 44.236 45.100 -0.093 0.000 0.796 853 G HN 0.471 nan 8.290 nan 0.000 0.494 854 S N 0.720 116.616 115.700 0.326 0.000 2.404 854 S HA 0.603 5.073 4.470 0.000 0.000 0.309 854 S C 0.992 175.686 174.600 0.156 0.000 1.076 854 S CA 0.604 58.969 58.200 0.275 0.000 1.095 854 S CB 0.402 63.807 63.200 0.342 0.000 0.972 854 S HN 2.183 nan 8.310 nan 0.000 0.484 855 G N 2.651 111.521 108.800 0.117 0.000 2.578 855 G HA2 -0.262 3.698 3.960 0.000 0.000 0.275 855 G HA3 -0.262 3.698 3.960 0.000 0.000 0.275 855 G C -0.259 174.685 174.900 0.072 0.000 1.271 855 G CA 0.063 45.211 45.100 0.081 0.000 0.941 855 G HN 0.890 nan 8.290 nan 0.000 0.564 856 c N -0.726 117.907 118.600 0.056 0.000 2.535 856 c HA 0.837 5.407 4.570 0.000 0.000 0.319 856 c C 1.093 175.210 174.090 0.045 0.000 1.171 856 c CA 0.729 57.087 56.329 0.048 0.000 1.394 856 c CB 0.545 43.077 42.510 0.036 0.000 1.990 856 c HN 2.689 nan 8.230 nan 0.000 0.466 857 A N 1.972 124.826 122.820 0.056 0.000 2.847 857 A HA -0.168 4.152 4.320 0.000 0.000 0.263 857 A C 0.216 177.827 177.584 0.044 0.000 1.391 857 A CA 0.965 53.035 52.037 0.055 0.000 0.866 857 A CB -1.607 17.416 19.000 0.039 0.000 1.057 857 A HN 0.851 nan 8.150 nan 0.000 0.673 858 Q N -0.304 119.522 119.800 0.043 0.000 2.259 858 Q HA 0.403 4.743 4.340 0.000 0.000 0.246 858 Q C 0.298 176.311 176.000 0.021 0.000 0.920 858 Q CA -0.299 55.521 55.803 0.029 0.000 0.895 858 Q CB 0.943 29.698 28.738 0.028 0.000 1.220 858 Q HN 0.566 nan 8.270 nan 0.000 0.439 859 K N 1.534 121.941 120.400 0.011 0.000 2.489 859 K HA -0.118 4.202 4.320 0.000 0.000 0.278 859 K C -0.212 176.375 176.600 -0.022 0.000 1.000 859 K CA 0.854 57.144 56.287 0.005 0.000 1.012 859 K CB -0.076 32.425 32.500 0.002 0.000 0.903 859 K HN 0.702 nan 8.250 nan 0.000 0.485 860 N N 1.934 120.618 118.700 -0.027 0.000 2.800 860 N HA -0.178 4.562 4.740 0.000 0.000 0.250 860 N C -1.146 174.264 175.510 -0.167 0.000 1.078 860 N CA 0.581 53.585 53.050 -0.078 0.000 0.804 860 N CB -0.364 38.077 38.487 -0.077 0.000 1.135 860 N HN 0.495 nan 8.380 nan 0.000 0.565 861 K N -0.031 120.302 120.400 -0.111 0.000 2.920 861 K HA 0.276 4.596 4.320 0.000 0.000 0.175 861 K C -2.583 174.048 176.600 0.051 0.000 1.099 861 K CA -1.139 55.065 56.287 -0.137 0.000 0.939 861 K CB 1.481 33.949 32.500 -0.053 0.000 1.148 861 K HN 0.129 nan 8.250 nan 0.000 0.613 862 P HA 0.060 nan 4.420 nan 0.000 0.274 862 P C 0.478 177.819 177.300 0.069 0.000 1.246 862 P CA -0.134 63.026 63.100 0.100 0.000 0.795 862 P CB 0.791 32.544 31.700 0.089 0.000 1.006 863 G N -0.128 108.675 108.800 0.005 0.000 2.491 863 G HA2 0.387 4.348 3.960 0.000 0.000 0.242 863 G HA3 0.387 4.348 3.960 0.000 0.000 0.242 863 G C -0.521 174.042 174.900 -0.562 0.000 1.266 863 G CA -0.330 44.597 45.100 -0.288 0.000 0.844 863 G HN 0.344 nan 8.290 nan 0.000 0.571 864 V N 1.730 120.984 119.914 -1.099 0.000 2.513 864 V HA 0.517 4.637 4.120 0.000 0.000 0.299 864 V C -0.966 174.348 176.094 -1.300 0.000 1.035 864 V CA -0.660 60.926 62.300 -1.190 0.000 0.889 864 V CB 1.124 31.830 31.823 -1.861 0.000 0.988 864 V HN 0.642 nan 8.190 nan 0.000 0.440 865 Y N 0.482 120.384 120.300 -0.664 0.000 2.477 865 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 865 Y C 0.674 176.293 175.900 -0.468 0.000 0.981 865 Y CA -0.863 56.858 58.100 -0.633 0.000 1.033 865 Y CB 1.995 39.810 38.460 -1.075 0.000 1.245 865 Y HN 0.556 nan 8.280 nan 0.000 0.455 866 T N 2.459 116.988 114.554 -0.042 0.000 2.870 866 T HA 0.076 4.426 4.350 0.000 0.000 0.300 866 T C 0.031 174.875 174.700 0.240 0.000 0.989 866 T CA -0.511 61.644 62.100 0.092 0.000 1.139 866 T CB 0.249 69.154 68.868 0.061 0.000 0.920 866 T HN 0.398 nan 8.240 nan 0.000 0.537 867 K N 3.741 124.373 120.400 0.386 0.000 2.150 867 K HA 0.230 4.550 4.320 0.000 0.000 0.261 867 K C 1.022 177.884 176.600 0.436 0.000 1.127 867 K CA -0.319 56.269 56.287 0.503 0.000 0.989 867 K CB -0.180 32.562 32.500 0.403 0.000 1.475 867 K HN 0.388 nan 8.250 nan 0.000 0.391 868 V N 3.131 123.283 119.914 0.396 0.000 2.392 868 V HA -0.361 3.759 4.120 0.000 0.000 0.249 868 V C 2.335 178.602 176.094 0.289 0.000 1.059 868 V CA 1.948 64.470 62.300 0.369 0.000 1.051 868 V CB -0.964 31.005 31.823 0.243 0.000 0.658 868 V HN 1.005 nan 8.190 nan 0.000 0.455 869 c N 0.539 119.237 118.600 0.163 0.000 2.410 869 c HA -0.114 4.456 4.570 0.000 0.000 0.281 869 c C 2.297 176.401 174.090 0.023 0.000 1.318 869 c CA 0.731 57.104 56.329 0.074 0.000 1.776 869 c CB -1.707 40.816 42.510 0.020 0.000 1.942 869 c HN 0.584 nan 8.230 nan 0.000 0.508 870 N N 0.203 118.870 118.700 -0.056 0.000 2.512 870 N HA 0.006 4.746 4.740 0.000 0.000 0.183 870 N C 0.831 176.084 175.510 -0.429 0.000 1.073 870 N CA 1.101 53.968 53.050 -0.306 0.000 0.911 870 N CB -0.418 37.743 38.487 -0.543 0.000 0.964 870 N HN 0.763 nan 8.380 nan 0.000 0.447 871 Y N -1.074 119.302 120.300 0.126 0.000 2.481 871 Y HA 0.253 4.803 4.550 0.000 0.000 0.247 871 Y C 1.860 177.915 175.900 0.259 0.000 1.151 871 Y CA -0.271 57.969 58.100 0.234 0.000 1.238 871 Y CB 0.191 38.811 38.460 0.267 0.000 1.179 871 Y HN -0.200 nan 8.280 nan 0.000 0.524 872 V N -0.025 120.029 119.914 0.234 0.000 2.343 872 V HA -0.310 3.810 4.120 0.000 0.000 0.247 872 V C 2.335 178.501 176.094 0.119 0.000 1.051 872 V CA 2.415 64.805 62.300 0.150 0.000 1.036 872 V CB -0.881 30.990 31.823 0.080 0.000 0.654 872 V HN 0.574 nan 8.190 nan 0.000 0.451 873 S N -0.843 114.932 115.700 0.126 0.000 2.368 873 S HA -0.295 4.175 4.470 0.000 0.000 0.225 873 S C 1.699 176.383 174.600 0.139 0.000 1.030 873 S CA 1.520 59.779 58.200 0.098 0.000 0.999 873 S CB -0.905 62.344 63.200 0.082 0.000 0.844 873 S HN 0.739 nan 8.310 nan 0.000 0.459 874 W N 2.383 123.720 121.300 0.062 0.000 2.358 874 W HA 0.048 4.708 4.660 0.000 0.000 0.303 874 W C 1.764 178.289 176.519 0.009 0.000 1.208 874 W CA 1.091 58.475 57.345 0.066 0.000 1.274 874 W CB -0.470 29.106 29.460 0.193 0.000 1.138 874 W HN 0.259 nan 8.180 nan 0.000 0.515 875 I N 0.888 121.410 120.570 -0.080 0.000 2.179 875 I HA -0.350 3.821 4.170 0.000 0.000 0.242 875 I C 2.462 178.321 176.117 -0.431 0.000 1.088 875 I CA 1.795 62.846 61.300 -0.415 0.000 1.357 875 I CB -0.633 37.297 38.000 -0.116 0.000 1.051 875 I HN -0.061 nan 8.210 nan 0.000 0.409 876 K N 0.497 120.761 120.400 -0.227 0.000 2.057 876 K HA -0.247 4.073 4.320 0.000 0.000 0.207 876 K C 2.144 178.596 176.600 -0.247 0.000 1.049 876 K CA 1.840 57.999 56.287 -0.213 0.000 0.931 876 K CB -0.204 32.232 32.500 -0.107 0.000 0.714 876 K HN 0.399 nan 8.250 nan 0.000 0.440 877 Q N 0.399 120.071 119.800 -0.212 0.000 2.172 877 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 877 Q C 1.721 177.558 176.000 -0.271 0.000 0.964 877 Q CA 1.893 57.588 55.803 -0.179 0.000 0.855 877 Q CB -0.701 27.985 28.738 -0.088 0.000 0.918 877 Q HN -0.004 nan 8.270 nan 0.000 0.444 878 T N 1.221 115.495 114.554 -0.466 0.000 2.708 878 T HA -0.027 4.323 4.350 0.000 0.000 0.266 878 T C 1.768 176.131 174.700 -0.561 0.000 1.037 878 T CA 1.480 63.249 62.100 -0.551 0.000 1.146 878 T CB -0.287 68.022 68.868 -0.933 0.000 0.865 878 T HN 0.265 nan 8.240 nan 0.000 0.435 879 I N 1.361 121.479 120.570 -0.755 0.000 2.208 879 I HA -0.192 3.978 4.170 0.000 0.000 0.245 879 I C 2.830 178.757 176.117 -0.317 0.000 1.097 879 I CA 1.110 61.916 61.300 -0.822 0.000 1.363 879 I CB -0.418 37.038 38.000 -0.907 0.000 1.051 879 I HN 0.193 nan 8.210 nan 0.000 0.413 880 A N -0.794 121.886 122.820 -0.234 0.000 2.067 880 A HA -0.103 4.217 4.320 0.000 0.000 0.219 880 A C 2.180 179.729 177.584 -0.059 0.000 1.158 880 A CA 1.673 53.643 52.037 -0.112 0.000 0.661 880 A CB -0.252 18.689 19.000 -0.099 0.000 0.801 880 A HN 0.372 nan 8.150 nan 0.000 0.452 881 S N -0.398 115.261 115.700 -0.068 0.000 2.650 881 S HA 0.232 4.702 4.470 0.000 0.000 0.240 881 S C 0.156 174.774 174.600 0.030 0.000 1.007 881 S CA -0.613 57.576 58.200 -0.018 0.000 0.984 881 S CB -0.017 63.165 63.200 -0.030 0.000 0.910 881 S HN 0.577 nan 8.310 nan 0.000 0.509 882 N N 0.000 118.750 118.700 0.083 0.000 1.763 882 N HA 0.000 4.740 4.740 0.000 0.000 0.220 882 N CA 0.000 53.181 53.050 0.218 0.000 0.885 882 N CB 0.000 38.679 38.487 0.320 0.000 1.341 882 N HN 0.000 nan 8.380 nan 0.000 0.667