REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fzd_1_C DATA FIRST_RESID 651 DATA SEQUENCE GGWLLIQQRM DGSLNFNRTW QDYKRGFGSL NDEGEGEFWL GNDYLHLLTQ DATA SEQUENCE RGSVLRVELE DWAGNEAYAE YHFRVGSEAE GYALQVSSYE GTAGDALIEG DATA SEQUENCE SVEEGAEYTS HNNMQFSTFD RDADQWEENc AEVYGGGWWY NNcQAANLNG DATA SEQUENCE IYYPGGSYDP RNNSPYEIEN GVVWVSFRGA DYSLRAVRMK IRPLVTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 651 G HA2 0.000 nan 3.960 nan 0.000 0.244 651 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 651 G C 0.000 174.898 174.900 -0.003 0.000 0.946 651 G CA 0.000 45.145 45.100 0.075 0.000 0.502 652 G N 0.658 109.321 108.800 -0.229 0.000 3.717 652 G HA2 0.418 4.377 3.960 -0.000 0.000 0.258 652 G HA3 0.418 4.377 3.960 -0.000 0.000 0.258 652 G C -0.074 174.652 174.900 -0.289 0.000 1.088 652 G CA -0.614 44.355 45.100 -0.220 0.000 1.737 652 G HN 0.420 nan 8.290 nan 0.000 0.648 653 W N 0.433 121.712 121.300 -0.035 0.000 2.438 653 W HA 0.579 5.240 4.660 0.002 0.000 0.324 653 W C -0.101 176.406 176.519 -0.020 0.000 1.119 653 W CA -1.053 56.272 57.345 -0.034 0.000 1.221 653 W CB 1.403 30.838 29.460 -0.042 0.000 1.253 653 W HN -0.132 nan 8.180 nan 0.000 0.555 654 L N 4.147 125.510 121.223 0.234 0.000 2.309 654 L HA 0.396 4.736 4.340 -0.000 0.000 0.282 654 L C -0.165 176.812 176.870 0.179 0.000 1.036 654 L CA -1.204 53.732 54.840 0.160 0.000 0.806 654 L CB 0.870 42.998 42.059 0.115 0.000 1.220 654 L HN 0.248 nan 8.230 nan 0.000 0.429 655 L N 4.218 125.538 121.223 0.162 0.000 2.349 655 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 655 L C 0.841 177.882 176.870 0.285 0.000 1.115 655 L CA 0.516 55.482 54.840 0.209 0.000 0.820 655 L CB 0.865 43.054 42.059 0.218 0.000 1.135 655 L HN 0.636 nan 8.230 nan 0.000 0.445 656 I N -0.409 120.228 120.570 0.111 0.000 4.456 656 I HA 0.341 4.511 4.170 -0.000 0.000 0.329 656 I C 0.156 175.917 176.117 -0.593 0.000 1.313 656 I CA -0.016 61.191 61.300 -0.156 0.000 1.205 656 I CB 0.543 38.407 38.000 -0.225 0.000 1.179 656 I HN 0.537 nan 8.210 nan 0.000 0.419 657 Q N 1.931 121.521 119.800 -0.351 0.000 2.435 657 Q HA 0.464 4.803 4.340 -0.000 0.000 0.282 657 Q C -1.935 174.059 176.000 -0.010 0.000 1.020 657 Q CA -0.411 55.190 55.803 -0.338 0.000 0.820 657 Q CB 3.108 31.913 28.738 0.112 0.000 1.436 657 Q HN 0.481 nan 8.270 nan 0.000 0.395 658 Q N 2.209 122.067 119.800 0.097 0.000 2.468 658 Q HA 0.471 4.811 4.340 -0.000 0.000 0.263 658 Q C -1.663 174.453 176.000 0.192 0.000 0.979 658 Q CA -0.589 55.326 55.803 0.186 0.000 0.932 658 Q CB 1.564 30.481 28.738 0.298 0.000 1.462 658 Q HN 0.597 nan 8.270 nan 0.000 0.403 659 R N 3.723 124.283 120.500 0.099 0.000 2.807 659 R HA 0.604 4.944 4.340 -0.000 0.000 0.276 659 R C 0.129 176.474 176.300 0.074 0.000 0.979 659 R CA -0.482 55.664 56.100 0.076 0.000 0.928 659 R CB 1.667 31.973 30.300 0.010 0.000 1.191 659 R HN 1.000 nan 8.270 nan 0.000 0.471 660 M N -1.785 117.834 119.600 0.031 0.000 1.893 660 M HA 0.217 4.697 4.480 -0.000 0.000 0.389 660 M C -0.422 175.821 176.300 -0.094 0.000 0.807 660 M CA 0.100 55.402 55.300 0.004 0.000 1.178 660 M CB 0.631 33.235 32.600 0.006 0.000 2.351 660 M HN 0.442 nan 8.290 nan 0.000 0.819 661 D N -0.157 120.052 120.400 -0.317 0.000 2.475 661 D HA 0.266 4.905 4.640 -0.000 0.000 0.306 661 D C 1.145 176.880 176.300 -0.941 0.000 1.304 661 D CA 0.730 54.423 54.000 -0.511 0.000 0.862 661 D CB 0.127 40.823 40.800 -0.174 0.000 1.306 661 D HN 0.511 nan 8.370 nan 0.000 0.494 662 G N 0.686 108.900 108.800 -0.976 0.000 2.179 662 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.260 662 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.260 662 G C 1.284 176.077 174.900 -0.178 0.000 0.977 662 G CA 1.041 45.752 45.100 -0.649 0.000 0.641 662 G HN 0.843 nan 8.290 nan 0.000 0.533 663 S N -0.876 114.758 115.700 -0.109 0.000 2.423 663 S HA 0.231 4.701 4.470 -0.000 0.000 0.231 663 S C 1.233 175.866 174.600 0.054 0.000 1.014 663 S CA 0.732 58.923 58.200 -0.014 0.000 0.965 663 S CB 0.272 63.468 63.200 -0.007 0.000 0.785 663 S HN 0.725 nan 8.310 nan 0.000 0.495 664 L N 2.918 124.217 121.223 0.128 0.000 2.305 664 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 664 L C -0.198 176.813 176.870 0.236 0.000 1.085 664 L CA -0.504 54.444 54.840 0.179 0.000 0.813 664 L CB 0.781 43.005 42.059 0.275 0.000 1.157 664 L HN 0.210 nan 8.230 nan 0.000 0.436 665 N N 3.509 122.273 118.700 0.107 0.000 2.458 665 N HA 0.057 4.796 4.740 -0.000 0.000 0.270 665 N C -0.015 175.550 175.510 0.092 0.000 1.102 665 N CA 0.218 53.335 53.050 0.111 0.000 0.967 665 N CB 0.618 39.115 38.487 0.017 0.000 1.078 665 N HN 0.406 nan 8.380 nan 0.000 0.471 666 F N 1.144 121.159 119.950 0.108 0.000 2.746 666 F HA 0.263 4.791 4.527 0.000 0.000 0.297 666 F C 1.086 177.010 175.800 0.206 0.000 1.113 666 F CA -0.261 57.860 58.000 0.202 0.000 1.367 666 F CB -0.060 39.111 39.000 0.286 0.000 1.111 666 F HN 0.480 nan 8.300 nan 0.000 0.590 667 N N 2.322 121.184 118.700 0.270 0.000 2.819 667 N HA 0.025 4.764 4.740 -0.000 0.000 0.284 667 N C -0.305 175.372 175.510 0.279 0.000 1.196 667 N CA 0.242 53.459 53.050 0.279 0.000 1.114 667 N CB -0.199 38.388 38.487 0.165 0.000 1.437 667 N HN 0.094 nan 8.380 nan 0.000 0.518 668 R N -0.339 120.362 120.500 0.335 0.000 2.950 668 R HA 0.441 4.780 4.340 -0.000 0.000 0.253 668 R C 0.323 176.786 176.300 0.271 0.000 1.168 668 R CA -0.708 55.509 56.100 0.194 0.000 1.014 668 R CB -0.323 29.743 30.300 -0.390 0.000 1.228 668 R HN 0.362 nan 8.270 nan 0.000 0.487 669 T N -2.659 111.934 114.554 0.066 0.000 2.788 669 T HA 0.012 4.362 4.350 -0.000 0.000 0.287 669 T C 1.120 175.940 174.700 0.201 0.000 1.007 669 T CA -0.735 61.333 62.100 -0.053 0.000 1.005 669 T CB 0.950 69.789 68.868 -0.049 0.000 1.012 669 T HN 0.686 nan 8.240 nan 0.000 0.530 670 W N 1.058 122.357 121.300 -0.002 0.000 2.338 670 W HA -0.213 4.447 4.660 0.000 0.000 0.304 670 W C 2.128 178.747 176.519 0.166 0.000 1.212 670 W CA 1.957 59.381 57.345 0.132 0.000 1.264 670 W CB -0.322 29.183 29.460 0.074 0.000 1.142 670 W HN 0.946 nan 8.180 nan 0.000 0.512 671 Q N 0.338 120.293 119.800 0.259 0.000 2.084 671 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 671 Q C 1.629 177.674 176.000 0.075 0.000 0.978 671 Q CA 2.117 58.014 55.803 0.156 0.000 0.844 671 Q CB -0.411 28.416 28.738 0.149 0.000 0.898 671 Q HN 0.089 nan 8.270 nan 0.000 0.426 672 D N -0.464 119.966 120.400 0.050 0.000 2.117 672 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 672 D C 1.612 177.971 176.300 0.098 0.000 0.982 672 D CA 1.068 55.068 54.000 0.001 0.000 0.828 672 D CB -0.383 40.267 40.800 -0.250 0.000 0.967 672 D HN 0.352 nan 8.370 nan 0.000 0.464 673 Y N 0.926 121.267 120.300 0.068 0.000 2.293 673 Y HA -0.104 4.445 4.550 -0.001 0.000 0.291 673 Y C 2.370 178.215 175.900 -0.091 0.000 1.137 673 Y CA 1.059 59.164 58.100 0.008 0.000 1.202 673 Y CB -0.004 38.348 38.460 -0.180 0.000 0.990 673 Y HN -0.110 nan 8.280 nan 0.000 0.537 674 K N 0.409 120.740 120.400 -0.115 0.000 2.103 674 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 674 K C 1.870 178.456 176.600 -0.024 0.000 1.052 674 K CA 1.260 57.431 56.287 -0.192 0.000 0.945 674 K CB 0.049 32.462 32.500 -0.145 0.000 0.722 674 K HN 0.221 nan 8.250 nan 0.000 0.443 675 R N -0.558 119.970 120.500 0.047 0.000 2.156 675 R HA 0.183 4.523 4.340 -0.000 0.000 0.207 675 R C 0.373 176.720 176.300 0.078 0.000 1.040 675 R CA 0.472 56.608 56.100 0.061 0.000 1.013 675 R CB 0.533 30.872 30.300 0.065 0.000 0.931 675 R HN 0.320 nan 8.270 nan 0.000 0.465 676 G N 0.868 109.761 108.800 0.155 0.000 2.587 676 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.686 676 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.686 676 G C -0.739 174.284 174.900 0.206 0.000 1.236 676 G CA -0.598 44.576 45.100 0.124 0.000 0.820 676 G HN 0.232 nan 8.290 nan 0.000 0.645 677 F N -1.406 118.559 119.950 0.025 0.000 2.741 677 F HA 0.912 5.439 4.527 0.000 0.000 0.313 677 F C 0.776 176.598 175.800 0.037 0.000 1.153 677 F CA -0.139 57.841 58.000 -0.033 0.000 0.931 677 F CB 0.911 39.811 39.000 -0.167 0.000 1.335 677 F HN 2.533 nan 8.300 nan 0.000 0.460 678 G N 0.907 109.858 108.800 0.251 0.000 2.660 678 G HA2 0.481 4.441 3.960 -0.000 0.000 0.215 678 G HA3 0.481 4.441 3.960 -0.000 0.000 0.215 678 G C -0.746 174.239 174.900 0.140 0.000 1.345 678 G CA -0.066 45.150 45.100 0.194 0.000 0.877 678 G HN 2.661 nan 8.290 nan 0.000 0.549 679 S N -1.768 114.000 115.700 0.113 0.000 2.567 679 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 679 S C -1.123 173.424 174.600 -0.088 0.000 1.152 679 S CA -0.579 57.617 58.200 -0.008 0.000 0.835 679 S CB 1.826 65.023 63.200 -0.005 0.000 1.115 679 S HN 1.386 nan 8.310 nan 0.000 0.459 680 L N 2.813 123.911 121.223 -0.209 0.000 2.365 680 L HA 0.555 4.894 4.340 -0.000 0.000 0.273 680 L C 0.231 177.021 176.870 -0.134 0.000 1.000 680 L CA -0.941 53.769 54.840 -0.217 0.000 0.819 680 L CB 1.887 43.713 42.059 -0.389 0.000 1.284 680 L HN 0.949 nan 8.230 nan 0.000 0.418 681 N N 0.612 119.260 118.700 -0.087 0.000 2.294 681 N HA 0.009 4.748 4.740 -0.000 0.000 0.275 681 N C 0.239 175.706 175.510 -0.071 0.000 1.291 681 N CA -0.170 52.842 53.050 -0.064 0.000 0.933 681 N CB 0.209 38.672 38.487 -0.040 0.000 1.096 681 N HN 0.556 nan 8.380 nan 0.000 0.525 682 D N -0.927 119.441 120.400 -0.053 0.000 2.144 682 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 682 D C 0.662 176.934 176.300 -0.046 0.000 0.978 682 D CA 1.251 55.222 54.000 -0.048 0.000 0.833 682 D CB -0.295 40.483 40.800 -0.036 0.000 0.961 682 D HN 0.705 nan 8.370 nan 0.000 0.470 683 E N 0.175 120.352 120.200 -0.039 0.000 2.505 683 E HA 0.147 4.496 4.350 -0.000 0.000 0.197 683 E C 1.009 177.584 176.600 -0.040 0.000 1.111 683 E CA 0.204 56.584 56.400 -0.034 0.000 0.887 683 E CB -0.234 29.450 29.700 -0.027 0.000 0.913 683 E HN 0.378 nan 8.360 nan 0.000 0.517 684 G N 1.771 110.536 108.800 -0.058 0.000 2.198 684 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 684 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 684 G C -0.163 174.705 174.900 -0.053 0.000 1.025 684 G CA 0.327 45.385 45.100 -0.069 0.000 0.769 684 G HN 0.342 nan 8.290 nan 0.000 0.507 685 E N -0.703 119.469 120.200 -0.047 0.000 2.202 685 E HA 0.662 5.011 4.350 -0.000 0.000 0.272 685 E C 0.531 177.121 176.600 -0.017 0.000 0.951 685 E CA 0.216 56.604 56.400 -0.020 0.000 0.813 685 E CB 1.697 31.389 29.700 -0.015 0.000 1.151 685 E HN 1.277 nan 8.360 nan 0.000 0.398 686 G N 1.647 110.464 108.800 0.028 0.000 2.326 686 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.413 686 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.413 686 G C -1.385 173.617 174.900 0.171 0.000 1.444 686 G CA -1.018 44.119 45.100 0.062 0.000 1.002 686 G HN 0.424 nan 8.290 nan 0.000 0.649 687 E N -0.474 119.855 120.200 0.214 0.000 2.231 687 E HA 0.742 5.092 4.350 -0.000 0.000 0.277 687 E C -0.433 176.441 176.600 0.456 0.000 0.999 687 E CA -0.463 56.145 56.400 0.347 0.000 0.827 687 E CB 2.005 31.904 29.700 0.331 0.000 1.101 687 E HN 0.984 nan 8.360 nan 0.000 0.393 688 F N -0.100 119.970 119.950 0.201 0.000 2.842 688 F HA 0.450 4.976 4.527 -0.002 0.000 0.319 688 F C -2.418 173.393 175.800 0.017 0.000 1.159 688 F CA -1.426 56.570 58.000 -0.007 0.000 0.902 688 F CB 1.029 40.005 39.000 -0.040 0.000 1.311 688 F HN 0.573 nan 8.300 nan 0.000 0.453 689 W N 5.292 125.948 121.300 -1.073 0.000 2.715 689 W HA 0.439 5.098 4.660 -0.001 0.000 0.331 689 W C -0.385 175.737 176.519 -0.661 0.000 1.031 689 W CA -0.913 55.810 57.345 -1.037 0.000 1.237 689 W CB 2.156 30.860 29.460 -1.261 0.000 1.378 689 W HN 0.902 nan 8.180 nan 0.000 0.454 690 L N 5.201 125.820 121.223 -1.006 0.000 2.012 690 L HA 0.169 4.509 4.340 -0.000 0.000 0.210 690 L C 0.901 177.563 176.870 -0.346 0.000 1.073 690 L CA 2.839 57.434 54.840 -0.408 0.000 0.748 690 L CB -0.691 41.212 42.059 -0.258 0.000 0.891 690 L HN 0.691 nan 8.230 nan 0.000 0.431 691 G N -1.610 106.850 108.800 -0.567 0.000 3.088 691 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.620 691 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.620 691 G C -0.034 174.754 174.900 -0.187 0.000 1.375 691 G CA -0.117 44.904 45.100 -0.130 0.000 1.016 691 G HN 0.087 nan 8.290 nan 0.000 0.590 692 N N 0.857 119.423 118.700 -0.224 0.000 2.149 692 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 692 N C 1.606 176.884 175.510 -0.387 0.000 1.019 692 N CA 1.425 54.120 53.050 -0.592 0.000 0.857 692 N CB 0.045 37.558 38.487 -1.623 0.000 0.997 692 N HN 0.633 nan 8.380 nan 0.000 0.426 693 D N -0.331 119.982 120.400 -0.146 0.000 2.097 693 D HA -0.135 4.504 4.640 -0.000 0.000 0.195 693 D C 1.742 178.153 176.300 0.185 0.000 0.989 693 D CA 0.728 54.815 54.000 0.144 0.000 0.827 693 D CB -0.278 40.623 40.800 0.169 0.000 0.966 693 D HN 0.247 nan 8.370 nan 0.000 0.456 694 Y N 0.712 121.003 120.300 -0.015 0.000 2.293 694 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 694 Y C 2.047 177.928 175.900 -0.032 0.000 1.137 694 Y CA 0.517 58.605 58.100 -0.021 0.000 1.202 694 Y CB -0.323 38.114 38.460 -0.040 0.000 0.990 694 Y HN -0.091 nan 8.280 nan 0.000 0.537 695 L N -0.248 120.939 121.223 -0.060 0.000 2.012 695 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 695 L C 2.433 179.259 176.870 -0.074 0.000 1.073 695 L CA 2.387 57.166 54.840 -0.101 0.000 0.748 695 L CB -1.234 40.779 42.059 -0.077 0.000 0.891 695 L HN 0.372 nan 8.230 nan 0.000 0.431 696 H N -1.524 117.504 119.070 -0.071 0.000 2.352 696 H HA -0.170 4.386 4.556 -0.001 0.000 0.299 696 H C 2.006 177.287 175.328 -0.078 0.000 1.097 696 H CA 1.979 58.012 56.048 -0.025 0.000 1.311 696 H CB -0.133 29.697 29.762 0.113 0.000 1.377 696 H HN 0.196 nan 8.280 nan 0.000 0.504 697 L N 0.252 121.326 121.223 -0.248 0.000 1.994 697 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 697 L C 2.476 179.130 176.870 -0.360 0.000 1.071 697 L CA 1.509 56.158 54.840 -0.318 0.000 0.745 697 L CB -1.046 40.900 42.059 -0.189 0.000 0.892 697 L HN 0.374 nan 8.230 nan 0.000 0.431 698 L N -1.687 119.268 121.223 -0.447 0.000 2.456 698 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 698 L C 1.625 178.368 176.870 -0.212 0.000 1.148 698 L CA 0.857 55.485 54.840 -0.354 0.000 0.825 698 L CB -0.550 41.282 42.059 -0.379 0.000 0.937 698 L HN 0.221 nan 8.230 nan 0.000 0.450 699 T N -1.667 112.759 114.554 -0.214 0.000 3.092 699 T HA 0.037 4.387 4.350 -0.000 0.000 0.258 699 T C 1.580 176.179 174.700 -0.169 0.000 1.031 699 T CA -0.037 61.967 62.100 -0.160 0.000 0.925 699 T CB 0.265 69.026 68.868 -0.180 0.000 1.036 699 T HN 0.266 nan 8.240 nan 0.000 0.544 700 Q N 0.793 120.464 119.800 -0.214 0.000 2.181 700 Q HA -0.021 4.319 4.340 -0.000 0.000 0.205 700 Q C 1.679 177.617 176.000 -0.103 0.000 0.980 700 Q CA 1.225 56.919 55.803 -0.182 0.000 0.862 700 Q CB 0.049 28.665 28.738 -0.204 0.000 0.905 700 Q HN 0.345 nan 8.270 nan 0.000 0.429 701 R N -0.282 120.165 120.500 -0.088 0.000 2.426 701 R HA 0.209 4.549 4.340 -0.000 0.000 0.263 701 R C 0.115 176.395 176.300 -0.034 0.000 0.961 701 R CA 0.311 56.379 56.100 -0.054 0.000 1.086 701 R CB 0.840 31.108 30.300 -0.053 0.000 1.186 701 R HN 0.213 nan 8.270 nan 0.000 0.537 702 G N 0.741 109.519 108.800 -0.036 0.000 2.707 702 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 702 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 702 G C -0.550 174.342 174.900 -0.014 0.000 1.315 702 G CA -0.444 44.658 45.100 0.004 0.000 0.832 702 G HN 0.339 nan 8.290 nan 0.000 0.573 703 S N -2.317 113.380 115.700 -0.005 0.000 2.615 703 S HA 0.726 5.196 4.470 -0.000 0.000 0.268 703 S C -1.067 173.463 174.600 -0.117 0.000 1.146 703 S CA -0.197 57.977 58.200 -0.043 0.000 0.818 703 S CB 1.782 65.011 63.200 0.049 0.000 1.111 703 S HN 1.936 nan 8.310 nan 0.000 0.465 704 V N 1.771 121.596 119.914 -0.148 0.000 2.398 704 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 704 V C -0.511 175.666 176.094 0.140 0.000 1.026 704 V CA -0.627 61.608 62.300 -0.109 0.000 0.868 704 V CB 1.138 32.881 31.823 -0.133 0.000 0.982 704 V HN 0.856 nan 8.190 nan 0.000 0.443 705 L N 5.884 127.187 121.223 0.133 0.000 2.289 705 L HA 0.619 4.959 4.340 -0.000 0.000 0.285 705 L C -0.084 176.854 176.870 0.113 0.000 1.049 705 L CA -0.025 54.827 54.840 0.020 0.000 0.804 705 L CB 1.093 42.940 42.059 -0.353 0.000 1.195 705 L HN 0.692 nan 8.230 nan 0.000 0.428 706 R N 4.258 124.768 120.500 0.016 0.000 2.360 706 R HA 0.640 4.980 4.340 -0.000 0.000 0.318 706 R C -1.695 174.514 176.300 -0.152 0.000 0.950 706 R CA -0.623 55.389 56.100 -0.147 0.000 0.837 706 R CB 1.319 31.254 30.300 -0.609 0.000 1.165 706 R HN 0.598 nan 8.270 nan 0.000 0.458 707 V N 4.333 124.191 119.914 -0.093 0.000 2.439 707 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 707 V C -0.190 175.765 176.094 -0.232 0.000 1.039 707 V CA -0.388 61.814 62.300 -0.164 0.000 0.913 707 V CB 1.552 33.221 31.823 -0.256 0.000 0.983 707 V HN 0.799 nan 8.190 nan 0.000 0.460 708 E N 5.058 125.123 120.200 -0.226 0.000 2.199 708 E HA 0.670 5.020 4.350 -0.000 0.000 0.265 708 E C -1.370 175.091 176.600 -0.231 0.000 0.882 708 E CA -0.530 55.736 56.400 -0.223 0.000 0.759 708 E CB 2.183 31.769 29.700 -0.190 0.000 1.148 708 E HN 0.517 nan 8.360 nan 0.000 0.412 709 L N 1.930 122.976 121.223 -0.296 0.000 2.354 709 L HA 0.588 4.927 4.340 -0.000 0.000 0.269 709 L C -0.380 176.402 176.870 -0.148 0.000 1.005 709 L CA -0.840 53.854 54.840 -0.243 0.000 0.819 709 L CB 1.972 43.789 42.059 -0.403 0.000 1.311 709 L HN 0.443 nan 8.230 nan 0.000 0.423 710 E N 1.127 121.322 120.200 -0.009 0.000 2.278 710 E HA 0.265 4.614 4.350 -0.000 0.000 0.272 710 E C -1.672 174.989 176.600 0.100 0.000 0.890 710 E CA -0.788 55.636 56.400 0.039 0.000 0.770 710 E CB 2.594 32.267 29.700 -0.045 0.000 1.212 710 E HN 0.636 nan 8.360 nan 0.000 0.415 711 D N 0.861 121.377 120.400 0.192 0.000 2.478 711 D HA 0.125 4.764 4.640 -0.000 0.000 0.263 711 D C 0.162 176.559 176.300 0.161 0.000 1.153 711 D CA -0.718 53.441 54.000 0.265 0.000 1.038 711 D CB 0.480 41.403 40.800 0.206 0.000 1.120 711 D HN 0.448 nan 8.370 nan 0.000 0.564 712 W N -0.570 120.902 121.300 0.288 0.000 3.077 712 W HA 0.368 5.029 4.660 0.002 0.000 0.245 712 W C 1.207 177.811 176.519 0.142 0.000 1.316 712 W CA 0.243 57.694 57.345 0.177 0.000 1.537 712 W CB -0.017 29.518 29.460 0.124 0.000 1.131 712 W HN 0.533 nan 8.180 nan 0.000 0.695 713 A N -0.428 122.565 122.820 0.288 0.000 2.594 713 A HA 0.581 4.901 4.320 -0.000 0.000 0.287 713 A C 1.573 179.228 177.584 0.118 0.000 1.227 713 A CA 0.313 52.460 52.037 0.183 0.000 0.952 713 A CB -0.547 18.542 19.000 0.149 0.000 1.161 713 A HN 0.444 nan 8.150 nan 0.000 0.524 714 G N 0.178 109.038 108.800 0.100 0.000 2.155 714 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 714 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 714 G C -0.062 174.883 174.900 0.076 0.000 0.983 714 G CA 0.210 45.350 45.100 0.066 0.000 0.676 714 G HN 0.529 nan 8.290 nan 0.000 0.528 715 N N 1.011 119.777 118.700 0.110 0.000 2.525 715 N HA 0.456 5.196 4.740 -0.000 0.000 0.271 715 N C 0.139 175.759 175.510 0.184 0.000 1.194 715 N CA 0.343 53.483 53.050 0.150 0.000 0.964 715 N CB 0.898 39.492 38.487 0.178 0.000 1.126 715 N HN 0.601 nan 8.380 nan 0.000 0.452 716 E N 0.028 120.293 120.200 0.109 0.000 2.312 716 E HA 0.785 5.135 4.350 -0.000 0.000 0.267 716 E C -1.050 175.458 176.600 -0.153 0.000 0.894 716 E CA -1.028 55.363 56.400 -0.016 0.000 0.773 716 E CB 2.173 31.851 29.700 -0.037 0.000 1.241 716 E HN 0.625 nan 8.360 nan 0.000 0.432 717 A N 1.509 124.083 122.820 -0.409 0.000 2.594 717 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 717 A C -1.970 175.386 177.584 -0.380 0.000 1.105 717 A CA -0.697 51.037 52.037 -0.504 0.000 0.694 717 A CB 1.085 19.481 19.000 -1.006 0.000 1.291 717 A HN 0.643 nan 8.150 nan 0.000 0.410 718 Y N -1.771 118.288 120.300 -0.401 0.000 2.588 718 Y HA 0.875 5.423 4.550 -0.002 0.000 0.343 718 Y C -0.592 175.138 175.900 -0.283 0.000 1.065 718 Y CA -0.913 56.974 58.100 -0.355 0.000 1.038 718 Y CB 1.364 39.653 38.460 -0.286 0.000 1.297 718 Y HN 1.517 nan 8.280 nan 0.000 0.467 719 A N 2.001 124.711 122.820 -0.184 0.000 2.459 719 A HA 0.685 5.004 4.320 -0.000 0.000 0.296 719 A C -1.582 175.987 177.584 -0.024 0.000 1.039 719 A CA -0.816 51.130 52.037 -0.152 0.000 0.698 719 A CB 1.540 20.629 19.000 0.147 0.000 1.261 719 A HN 0.791 nan 8.150 nan 0.000 0.405 720 E N 0.612 120.699 120.200 -0.188 0.000 2.238 720 E HA 0.653 5.002 4.350 -0.000 0.000 0.267 720 E C -1.811 174.678 176.600 -0.186 0.000 0.887 720 E CA -0.398 55.978 56.400 -0.041 0.000 0.769 720 E CB 2.261 31.994 29.700 0.056 0.000 1.187 720 E HN 0.613 nan 8.360 nan 0.000 0.416 721 Y N -0.493 119.886 120.300 0.132 0.000 2.588 721 Y HA 0.239 4.789 4.550 0.000 0.000 0.343 721 Y C -0.097 175.914 175.900 0.184 0.000 1.065 721 Y CA -0.915 57.304 58.100 0.198 0.000 1.038 721 Y CB 1.573 40.161 38.460 0.213 0.000 1.297 721 Y HN 0.459 nan 8.280 nan 0.000 0.467 722 H N 1.755 121.014 119.070 0.315 0.000 2.580 722 H HA 0.275 4.831 4.556 -0.001 0.000 0.322 722 H C -1.414 174.089 175.328 0.291 0.000 1.082 722 H CA 0.095 56.282 56.048 0.232 0.000 1.383 722 H CB 1.168 31.016 29.762 0.144 0.000 1.450 722 H HN 0.524 nan 8.280 nan 0.000 0.505 723 F N 3.392 123.387 119.950 0.075 0.000 2.578 723 F HA 0.488 5.016 4.527 0.002 0.000 0.311 723 F C -1.173 174.614 175.800 -0.023 0.000 1.094 723 F CA -0.705 57.297 58.000 0.004 0.000 0.923 723 F CB 1.391 40.381 39.000 -0.017 0.000 1.230 723 F HN 0.422 nan 8.300 nan 0.000 0.450 724 R N 3.751 123.951 120.500 -0.499 0.000 2.668 724 R HA 0.722 5.062 4.340 -0.000 0.000 0.272 724 R C -2.027 173.881 176.300 -0.653 0.000 1.019 724 R CA -1.171 54.624 56.100 -0.508 0.000 0.894 724 R CB 2.591 32.774 30.300 -0.196 0.000 1.228 724 R HN 0.492 nan 8.270 nan 0.000 0.460 725 V N 1.539 121.186 119.914 -0.446 0.000 2.495 725 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 725 V C 0.624 176.777 176.094 0.099 0.000 1.031 725 V CA -0.545 61.640 62.300 -0.191 0.000 0.871 725 V CB 1.834 33.573 31.823 -0.139 0.000 0.988 725 V HN 0.964 nan 8.190 nan 0.000 0.432 726 G N 3.008 111.863 108.800 0.092 0.000 2.588 726 G HA2 0.441 4.400 3.960 -0.000 0.000 0.278 726 G HA3 0.441 4.400 3.960 -0.000 0.000 0.278 726 G C 0.369 175.085 174.900 -0.306 0.000 1.307 726 G CA 0.190 45.299 45.100 0.015 0.000 1.016 726 G HN 0.902 nan 8.290 nan 0.000 0.503 727 S N -1.714 113.613 115.700 -0.622 0.000 2.655 727 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 727 S C 1.185 175.402 174.600 -0.639 0.000 1.240 727 S CA 0.255 57.939 58.200 -0.859 0.000 0.986 727 S CB 1.609 64.499 63.200 -0.516 0.000 0.985 727 S HN 0.745 nan 8.310 nan 0.000 0.562 728 E N 0.533 120.317 120.200 -0.693 0.000 2.110 728 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 728 E C 2.114 178.533 176.600 -0.302 0.000 0.988 728 E CA 1.147 57.093 56.400 -0.756 0.000 0.804 728 E CB -0.551 28.972 29.700 -0.295 0.000 0.745 728 E HN 0.804 nan 8.360 nan 0.000 0.458 729 A N 0.996 123.700 122.820 -0.192 0.000 1.972 729 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 729 A C 1.615 179.143 177.584 -0.093 0.000 1.169 729 A CA 1.432 53.407 52.037 -0.104 0.000 0.635 729 A CB -0.319 18.639 19.000 -0.070 0.000 0.810 729 A HN 0.305 nan 8.150 nan 0.000 0.446 730 E N -1.063 119.060 120.200 -0.127 0.000 2.476 730 E HA 0.316 4.666 4.350 -0.000 0.000 0.191 730 E C 0.883 177.473 176.600 -0.017 0.000 1.064 730 E CA 0.163 56.525 56.400 -0.063 0.000 0.866 730 E CB -0.146 29.519 29.700 -0.058 0.000 0.952 730 E HN 0.677 nan 8.360 nan 0.000 0.492 731 G N 1.401 110.174 108.800 -0.044 0.000 2.176 731 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 731 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 731 G C -0.039 175.033 174.900 0.286 0.000 1.024 731 G CA 0.144 45.338 45.100 0.156 0.000 0.755 731 G HN 0.354 nan 8.290 nan 0.000 0.507 732 Y N -3.163 117.255 120.300 0.196 0.000 3.396 732 Y HA -0.170 4.380 4.550 -0.000 0.000 0.214 732 Y C 1.746 177.831 175.900 0.309 0.000 1.203 732 Y CA 0.753 58.951 58.100 0.162 0.000 1.401 732 Y CB -2.190 36.304 38.460 0.057 0.000 1.409 732 Y HN 1.660 nan 8.280 nan 0.000 0.594 733 A N 0.182 123.182 122.820 0.301 0.000 2.561 733 A HA 0.335 4.655 4.320 -0.000 0.000 0.234 733 A C 0.212 177.834 177.584 0.063 0.000 1.055 733 A CA -0.056 52.122 52.037 0.235 0.000 0.756 733 A CB 0.257 19.322 19.000 0.109 0.000 0.986 733 A HN 0.503 nan 8.150 nan 0.000 0.505 734 L N 2.041 123.193 121.223 -0.118 0.000 2.312 734 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 734 L C 0.013 176.716 176.870 -0.278 0.000 1.070 734 L CA 0.310 54.857 54.840 -0.488 0.000 0.805 734 L CB 1.172 42.668 42.059 -0.939 0.000 1.174 734 L HN 0.763 nan 8.230 nan 0.000 0.434 735 Q N 5.938 125.574 119.800 -0.273 0.000 2.294 735 Q HA 0.621 4.960 4.340 -0.000 0.000 0.264 735 Q C -1.302 174.651 176.000 -0.078 0.000 0.992 735 Q CA -0.871 54.850 55.803 -0.136 0.000 0.747 735 Q CB 1.835 30.520 28.738 -0.088 0.000 1.262 735 Q HN 0.498 nan 8.270 nan 0.000 0.452 736 V N -0.644 119.256 119.914 -0.024 0.000 2.864 736 V HA 0.957 5.077 4.120 -0.000 0.000 0.314 736 V C -0.248 175.947 176.094 0.168 0.000 1.073 736 V CA -0.578 61.774 62.300 0.087 0.000 0.956 736 V CB 1.653 33.428 31.823 -0.080 0.000 1.023 736 V HN 0.965 nan 8.190 nan 0.000 0.435 737 S N 0.301 116.179 115.700 0.296 0.000 2.615 737 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 737 S C -0.198 174.597 174.600 0.323 0.000 1.161 737 S CA -0.123 58.233 58.200 0.261 0.000 0.817 737 S CB 1.253 64.536 63.200 0.139 0.000 1.131 737 S HN 2.202 nan 8.310 nan 0.000 0.467 738 S N -0.489 115.339 115.700 0.213 0.000 3.812 738 S HA -0.185 4.285 4.470 -0.000 0.000 0.341 738 S C -0.252 174.415 174.600 0.113 0.000 1.057 738 S CA 0.618 58.904 58.200 0.143 0.000 1.015 738 S CB -2.433 60.820 63.200 0.088 0.000 0.893 738 S HN 1.327 nan 8.310 nan 0.000 0.476 739 Y N 2.897 123.188 120.300 -0.016 0.000 2.903 739 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 739 Y C 0.498 176.293 175.900 -0.175 0.000 1.265 739 Y CA 1.071 58.996 58.100 -0.291 0.000 1.532 739 Y CB 0.455 38.803 38.460 -0.187 0.000 1.293 739 Y HN 0.578 nan 8.280 nan 0.000 0.609 740 E N 3.995 123.453 120.200 -1.238 0.000 2.392 740 E HA 0.765 5.115 4.350 -0.000 0.000 0.279 740 E C -0.632 175.231 176.600 -1.229 0.000 0.964 740 E CA -0.694 55.052 56.400 -1.090 0.000 0.777 740 E CB 1.835 31.297 29.700 -0.396 0.000 1.249 740 E HN 0.992 nan 8.360 nan 0.000 0.449 741 G N -0.081 108.192 108.800 -0.879 0.000 2.332 741 G HA2 0.087 4.047 3.960 -0.000 0.000 0.265 741 G HA3 0.087 4.047 3.960 -0.000 0.000 0.265 741 G C -0.334 174.214 174.900 -0.585 0.000 1.329 741 G CA 0.052 44.573 45.100 -0.966 0.000 0.949 741 G HN 0.473 nan 8.290 nan 0.000 0.476 742 T N -0.020 114.129 114.554 -0.674 0.000 2.986 742 T HA 0.465 4.814 4.350 -0.000 0.000 0.264 742 T C 1.995 176.595 174.700 -0.167 0.000 0.964 742 T CA 1.598 63.506 62.100 -0.319 0.000 0.895 742 T CB 0.115 68.709 68.868 -0.456 0.000 1.163 742 T HN 1.251 nan 8.240 nan 0.000 0.517 743 A N 0.775 123.477 122.820 -0.196 0.000 2.123 743 A HA 0.624 4.944 4.320 -0.000 0.000 0.214 743 A C 1.259 179.006 177.584 0.272 0.000 1.152 743 A CA 0.776 52.748 52.037 -0.108 0.000 0.728 743 A CB -0.491 18.254 19.000 -0.425 0.000 0.814 743 A HN 0.866 nan 8.150 nan 0.000 0.464 744 G N -0.561 108.415 108.800 0.293 0.000 2.712 744 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 744 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 744 G C -0.826 174.080 174.900 0.011 0.000 1.181 744 G CA -0.131 45.061 45.100 0.154 0.000 0.762 744 G HN 0.270 nan 8.290 nan 0.000 0.641 745 D N 1.334 121.411 120.400 -0.538 0.000 2.551 745 D HA 0.528 5.168 4.640 -0.000 0.000 0.223 745 D C 1.460 177.680 176.300 -0.133 0.000 1.144 745 D CA 0.664 54.355 54.000 -0.515 0.000 1.025 745 D CB 0.331 40.640 40.800 -0.817 0.000 1.085 745 D HN 0.869 nan 8.370 nan 0.000 0.506 746 A N 3.358 126.079 122.820 -0.164 0.000 2.016 746 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 746 A C 2.188 179.644 177.584 -0.212 0.000 1.162 746 A CA 0.489 52.277 52.037 -0.414 0.000 0.662 746 A CB -0.176 18.144 19.000 -1.134 0.000 0.812 746 A HN 0.598 nan 8.150 nan 0.000 0.450 747 L N -0.924 120.229 121.223 -0.116 0.000 2.072 747 L HA -0.076 4.263 4.340 -0.000 0.000 0.205 747 L C 2.297 179.192 176.870 0.041 0.000 1.079 747 L CA 1.187 56.013 54.840 -0.023 0.000 0.752 747 L CB -0.402 41.516 42.059 -0.235 0.000 0.906 747 L HN 0.357 nan 8.230 nan 0.000 0.436 748 I N -1.205 119.406 120.570 0.068 0.000 2.628 748 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 748 I C 2.275 178.399 176.117 0.011 0.000 1.119 748 I CA 0.467 61.802 61.300 0.059 0.000 1.448 748 I CB -0.046 38.032 38.000 0.130 0.000 1.133 748 I HN 0.137 nan 8.210 nan 0.000 0.438 749 E N 1.313 121.505 120.200 -0.014 0.000 2.358 749 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 749 E C 1.260 177.833 176.600 -0.045 0.000 1.010 749 E CA 0.726 57.105 56.400 -0.036 0.000 0.856 749 E CB -0.104 29.562 29.700 -0.057 0.000 0.795 749 E HN 0.469 nan 8.360 nan 0.000 0.504 750 G N 1.482 110.252 108.800 -0.050 0.000 2.645 750 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.246 750 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.246 750 G C -0.048 174.820 174.900 -0.054 0.000 1.322 750 G CA 0.142 45.207 45.100 -0.058 0.000 0.898 750 G HN 0.342 nan 8.290 nan 0.000 0.573 751 S N -1.081 114.596 115.700 -0.039 0.000 2.480 751 S HA 0.487 4.956 4.470 -0.000 0.000 0.286 751 S C 1.450 176.042 174.600 -0.013 0.000 1.180 751 S CA 0.473 58.658 58.200 -0.026 0.000 1.075 751 S CB 1.534 64.723 63.200 -0.017 0.000 0.996 751 S HN 2.067 nan 8.310 nan 0.000 0.487 752 V N 4.807 124.713 119.914 -0.012 0.000 2.255 752 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 752 V C 2.091 178.186 176.094 0.002 0.000 1.051 752 V CA 2.733 65.030 62.300 -0.006 0.000 1.018 752 V CB -0.858 30.962 31.823 -0.004 0.000 0.641 752 V HN 1.033 nan 8.190 nan 0.000 0.445 753 E N -0.397 119.804 120.200 0.001 0.000 2.006 753 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 753 E C 2.316 178.922 176.600 0.009 0.000 0.993 753 E CA 1.481 57.883 56.400 0.003 0.000 0.808 753 E CB -0.256 29.443 29.700 -0.002 0.000 0.764 753 E HN 0.507 nan 8.360 nan 0.000 0.449 754 E N -0.168 120.036 120.200 0.007 0.000 2.333 754 E HA -0.028 4.321 4.350 -0.000 0.000 0.198 754 E C 0.224 176.863 176.600 0.066 0.000 1.007 754 E CA 0.964 57.373 56.400 0.015 0.000 0.845 754 E CB 0.011 29.709 29.700 -0.004 0.000 0.766 754 E HN 0.330 nan 8.360 nan 0.000 0.507 755 G N -0.137 108.700 108.800 0.062 0.000 3.434 755 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.686 755 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.686 755 G C 0.736 175.666 174.900 0.050 0.000 1.099 755 G CA 0.068 45.222 45.100 0.090 0.000 0.931 755 G HN 0.215 nan 8.290 nan 0.000 0.520 756 A N 1.583 124.395 122.820 -0.014 0.000 1.948 756 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 756 A C 2.070 179.586 177.584 -0.114 0.000 1.177 756 A CA 2.482 54.485 52.037 -0.056 0.000 0.636 756 A CB -0.361 18.606 19.000 -0.055 0.000 0.815 756 A HN 1.092 nan 8.150 nan 0.000 0.449 757 E N -1.663 118.413 120.200 -0.206 0.000 2.097 757 E HA -0.244 4.105 4.350 -0.000 0.000 0.196 757 E C 1.529 177.863 176.600 -0.444 0.000 1.000 757 E CA 1.848 58.010 56.400 -0.398 0.000 0.804 757 E CB -0.185 29.071 29.700 -0.740 0.000 0.740 757 E HN 0.807 nan 8.360 nan 0.000 0.454 758 Y N -1.148 119.115 120.300 -0.063 0.000 2.509 758 Y HA 0.059 4.609 4.550 -0.001 0.000 0.270 758 Y C 2.165 177.987 175.900 -0.131 0.000 1.103 758 Y CA 1.207 59.259 58.100 -0.081 0.000 1.278 758 Y CB 0.503 38.915 38.460 -0.080 0.000 1.087 758 Y HN 0.132 nan 8.280 nan 0.000 0.542 759 T N -4.671 109.870 114.554 -0.022 0.000 3.043 759 T HA 0.199 4.548 4.350 -0.000 0.000 0.272 759 T C 0.570 175.098 174.700 -0.286 0.000 0.990 759 T CA -0.163 61.853 62.100 -0.141 0.000 0.897 759 T CB -0.158 68.668 68.868 -0.070 0.000 1.111 759 T HN 0.002 nan 8.240 nan 0.000 0.529 760 S N 0.889 116.461 115.700 -0.214 0.000 2.549 760 S HA 0.125 4.595 4.470 -0.000 0.000 0.283 760 S C 0.792 175.220 174.600 -0.287 0.000 1.320 760 S CA -0.380 57.708 58.200 -0.188 0.000 1.058 760 S CB 0.128 63.267 63.200 -0.102 0.000 0.882 760 S HN 0.481 nan 8.310 nan 0.000 0.498 761 H N 2.670 121.732 119.070 -0.013 0.000 2.648 761 H HA 0.160 4.716 4.556 -0.000 0.000 0.265 761 H C 0.503 175.800 175.328 -0.051 0.000 0.961 761 H CA -0.105 55.943 56.048 0.001 0.000 1.185 761 H CB -0.081 29.686 29.762 0.008 0.000 1.449 761 H HN 0.511 nan 8.280 nan 0.000 0.523 762 N N 1.985 120.695 118.700 0.017 0.000 2.412 762 N HA -0.114 4.626 4.740 -0.000 0.000 0.254 762 N C 0.556 176.056 175.510 -0.016 0.000 1.232 762 N CA 0.465 53.498 53.050 -0.027 0.000 0.880 762 N CB 0.149 38.627 38.487 -0.015 0.000 1.076 762 N HN 0.209 nan 8.380 nan 0.000 0.458 763 N N 0.169 118.851 118.700 -0.031 0.000 2.900 763 N HA -0.197 4.543 4.740 -0.000 0.000 0.240 763 N C -0.656 174.884 175.510 0.049 0.000 0.953 763 N CA 0.795 53.846 53.050 0.001 0.000 0.950 763 N CB -0.836 37.654 38.487 0.005 0.000 1.102 763 N HN 0.530 nan 8.380 nan 0.000 0.593 764 M N 1.223 120.871 119.600 0.080 0.000 2.241 764 M HA 0.157 4.637 4.480 -0.000 0.000 0.335 764 M C 1.118 177.587 176.300 0.282 0.000 1.122 764 M CA 0.371 55.772 55.300 0.168 0.000 1.164 764 M CB 0.440 33.164 32.600 0.207 0.000 1.459 764 M HN -0.004 nan 8.290 nan 0.000 0.461 765 Q N 0.296 120.268 119.800 0.287 0.000 2.312 765 Q HA 0.315 4.655 4.340 -0.000 0.000 0.236 765 Q C -0.919 175.344 176.000 0.439 0.000 0.965 765 Q CA -0.405 55.623 55.803 0.376 0.000 0.894 765 Q CB 0.882 29.784 28.738 0.273 0.000 1.225 765 Q HN 0.445 nan 8.270 nan 0.000 0.478 766 F N 0.829 120.959 119.950 0.300 0.000 2.484 766 F HA 0.098 4.624 4.527 -0.001 0.000 0.360 766 F C -0.214 175.729 175.800 0.238 0.000 1.101 766 F CA 0.551 58.560 58.000 0.015 0.000 1.251 766 F CB 0.719 39.663 39.000 -0.093 0.000 1.132 766 F HN 0.290 nan 8.300 nan 0.000 0.570 767 S N 2.278 117.828 115.700 -0.250 0.000 2.570 767 S HA 0.710 5.180 4.470 -0.000 0.000 0.286 767 S C -0.455 174.125 174.600 -0.034 0.000 1.099 767 S CA -0.700 57.558 58.200 0.097 0.000 0.913 767 S CB 1.972 65.290 63.200 0.198 0.000 1.085 767 S HN 0.768 nan 8.310 nan 0.000 0.480 768 T N -1.077 113.575 114.554 0.162 0.000 2.858 768 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 768 T C 0.854 175.625 174.700 0.118 0.000 1.052 768 T CA -0.888 61.276 62.100 0.106 0.000 1.009 768 T CB 0.332 69.298 68.868 0.164 0.000 1.241 768 T HN 0.469 nan 8.240 nan 0.000 0.542 769 F N 0.835 120.864 119.950 0.130 0.000 2.293 769 F HA 0.086 4.612 4.527 -0.001 0.000 0.300 769 F C 1.460 177.307 175.800 0.078 0.000 1.086 769 F CA 1.174 59.226 58.000 0.088 0.000 1.375 769 F CB -0.757 38.295 39.000 0.087 0.000 1.045 769 F HN 0.558 nan 8.300 nan 0.000 0.516 770 D N -0.015 120.139 120.400 -0.410 0.000 2.342 770 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 770 D C 0.167 176.392 176.300 -0.126 0.000 1.101 770 D CA -0.010 53.847 54.000 -0.238 0.000 0.837 770 D CB -0.157 40.377 40.800 -0.442 0.000 0.938 770 D HN 0.301 nan 8.370 nan 0.000 0.508 771 R N 1.022 121.478 120.500 -0.074 0.000 3.033 771 R HA 0.155 4.495 4.340 -0.000 0.000 0.236 771 R C -1.895 174.379 176.300 -0.044 0.000 1.774 771 R CA -0.424 55.594 56.100 -0.137 0.000 1.401 771 R CB -0.057 30.077 30.300 -0.278 0.000 1.539 771 R HN -0.125 nan 8.270 nan 0.000 0.618 772 D N 1.488 121.871 120.400 -0.028 0.000 2.295 772 D HA 0.423 5.063 4.640 -0.000 0.000 0.248 772 D C -0.390 175.918 176.300 0.013 0.000 1.154 772 D CA -0.033 53.979 54.000 0.020 0.000 0.857 772 D CB 1.554 42.362 40.800 0.013 0.000 1.117 772 D HN 0.480 nan 8.370 nan 0.000 0.468 773 A N 3.781 126.641 122.820 0.065 0.000 2.663 773 A HA 0.264 4.584 4.320 -0.000 0.000 0.273 773 A C -0.082 177.576 177.584 0.122 0.000 0.932 773 A CA -0.588 51.493 52.037 0.073 0.000 1.055 773 A CB -0.159 18.889 19.000 0.080 0.000 1.206 773 A HN 0.595 nan 8.150 nan 0.000 0.485 774 D N -1.063 119.420 120.400 0.137 0.000 2.478 774 D HA 0.250 4.890 4.640 -0.000 0.000 0.274 774 D C 0.456 176.856 176.300 0.167 0.000 1.234 774 D CA -0.272 53.837 54.000 0.182 0.000 1.069 774 D CB 0.490 41.415 40.800 0.208 0.000 1.113 774 D HN -0.023 nan 8.370 nan 0.000 0.571 775 Q N -1.438 118.475 119.800 0.189 0.000 2.189 775 Q HA 0.150 4.490 4.340 -0.000 0.000 0.221 775 Q C -0.960 175.196 176.000 0.260 0.000 0.848 775 Q CA -0.420 55.490 55.803 0.178 0.000 1.007 775 Q CB 0.161 28.986 28.738 0.145 0.000 1.116 775 Q HN 0.508 nan 8.270 nan 0.000 0.481 776 W N 2.535 123.856 121.300 0.036 0.000 2.578 776 W HA 0.190 4.850 4.660 0.000 0.000 0.353 776 W C 1.234 177.758 176.519 0.008 0.000 1.088 776 W CA -1.128 56.229 57.345 0.021 0.000 1.235 776 W CB 1.095 30.555 29.460 0.001 0.000 1.362 776 W HN 0.053 nan 8.180 nan 0.000 0.592 777 E N 0.545 120.681 120.200 -0.107 0.000 2.347 777 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 777 E C -0.125 176.144 176.600 -0.552 0.000 1.008 777 E CA 0.956 57.193 56.400 -0.271 0.000 0.852 777 E CB 0.313 29.897 29.700 -0.194 0.000 0.783 777 E HN 0.472 nan 8.360 nan 0.000 0.505 778 E N 0.730 120.191 120.200 -1.231 0.000 2.803 778 E HA 0.231 4.580 4.350 -0.000 0.000 0.250 778 E C -0.487 175.768 176.600 -0.576 0.000 1.102 778 E CA -0.708 54.974 56.400 -1.198 0.000 1.017 778 E CB 0.602 28.938 29.700 -2.274 0.000 1.346 778 E HN -0.064 nan 8.360 nan 0.000 0.532 779 N N 0.389 118.881 118.700 -0.345 0.000 2.609 779 N HA 0.103 4.843 4.740 -0.000 0.000 0.234 779 N C -0.106 175.499 175.510 0.159 0.000 1.001 779 N CA -0.142 52.892 53.050 -0.026 0.000 0.926 779 N CB 0.062 38.523 38.487 -0.043 0.000 1.130 779 N HN 0.413 nan 8.380 nan 0.000 0.510 780 c N 2.028 120.762 118.600 0.224 0.000 2.413 780 c HA -0.136 4.434 4.570 -0.000 0.000 0.276 780 c C 2.599 176.464 174.090 -0.376 0.000 1.236 780 c CA 1.381 57.682 56.329 -0.047 0.000 1.735 780 c CB -1.179 41.026 42.510 -0.508 0.000 2.031 780 c HN 0.834 nan 8.230 nan 0.000 0.474 781 A N 0.061 122.635 122.820 -0.409 0.000 1.933 781 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 781 A C 2.180 179.813 177.584 0.082 0.000 1.175 781 A CA 1.951 53.933 52.037 -0.092 0.000 0.628 781 A CB -0.725 18.375 19.000 0.167 0.000 0.814 781 A HN 0.749 nan 8.150 nan 0.000 0.444 782 E N -0.282 119.956 120.200 0.064 0.000 2.077 782 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 782 E C 1.826 178.349 176.600 -0.127 0.000 0.989 782 E CA 1.602 58.025 56.400 0.038 0.000 0.800 782 E CB -0.109 29.595 29.700 0.006 0.000 0.746 782 E HN 0.317 nan 8.360 nan 0.000 0.452 783 V N -0.055 119.701 119.914 -0.264 0.000 2.488 783 V HA -0.165 3.954 4.120 -0.000 0.000 0.246 783 V C 1.433 177.327 176.094 -0.334 0.000 1.046 783 V CA 1.368 63.319 62.300 -0.582 0.000 1.053 783 V CB -0.343 31.185 31.823 -0.492 0.000 0.679 783 V HN 0.344 nan 8.190 nan 0.000 0.458 784 Y N 0.172 120.428 120.300 -0.074 0.000 2.511 784 Y HA 0.356 4.905 4.550 -0.001 0.000 0.279 784 Y C 1.939 177.910 175.900 0.117 0.000 1.157 784 Y CA 0.676 58.802 58.100 0.045 0.000 1.300 784 Y CB 0.240 38.745 38.460 0.076 0.000 1.052 784 Y HN 0.327 nan 8.280 nan 0.000 0.529 785 G N -0.510 108.422 108.800 0.220 0.000 2.176 785 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.253 785 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.253 785 G C 0.479 175.534 174.900 0.258 0.000 0.979 785 G CA 0.005 45.228 45.100 0.205 0.000 0.641 785 G HN 0.786 nan 8.290 nan 0.000 0.530 786 G N -1.420 107.566 108.800 0.309 0.000 2.687 786 G HA2 0.751 4.710 3.960 -0.000 0.000 0.291 786 G HA3 0.751 4.710 3.960 -0.000 0.000 0.291 786 G C -0.033 174.952 174.900 0.142 0.000 1.420 786 G CA 0.118 45.399 45.100 0.302 0.000 0.796 786 G HN 1.355 nan 8.290 nan 0.000 0.485 787 G N -0.994 107.651 108.800 -0.260 0.000 2.372 787 G HA2 0.543 4.503 3.960 -0.000 0.000 0.283 787 G HA3 0.543 4.503 3.960 -0.000 0.000 0.283 787 G C -0.841 173.423 174.900 -1.061 0.000 1.177 787 G CA -0.353 44.164 45.100 -0.971 0.000 0.842 787 G HN 0.616 nan 8.290 nan 0.000 0.503 788 W N 2.556 122.784 121.300 -1.788 0.000 2.982 788 W HA 0.294 4.954 4.660 -0.001 0.000 0.344 788 W C -1.359 174.334 176.519 -1.377 0.000 1.215 788 W CA -1.244 55.173 57.345 -1.546 0.000 1.182 788 W CB 1.182 29.893 29.460 -1.249 0.000 1.437 788 W HN 0.447 nan 8.180 nan 0.000 0.570 789 W N 4.407 125.080 121.300 -1.045 0.000 1.664 789 W HA 0.187 4.847 4.660 -0.001 0.000 0.428 789 W C -0.858 175.631 176.519 -0.049 0.000 0.726 789 W CA -0.397 56.700 57.345 -0.413 0.000 1.774 789 W CB -0.891 28.371 29.460 -0.329 0.000 1.801 789 W HN 0.057 nan 8.180 nan 0.000 0.243 790 Y N 1.828 122.264 120.300 0.227 0.000 2.346 790 Y HA -0.044 4.506 4.550 -0.000 0.000 0.330 790 Y C 1.263 177.231 175.900 0.114 0.000 1.178 790 Y CA 0.708 58.931 58.100 0.205 0.000 1.331 790 Y CB 0.474 39.001 38.460 0.111 0.000 1.253 790 Y HN 0.222 nan 8.280 nan 0.000 0.529 791 N N 1.380 120.199 118.700 0.198 0.000 2.528 791 N HA 0.050 4.790 4.740 -0.000 0.000 0.208 791 N C -0.612 174.954 175.510 0.093 0.000 1.218 791 N CA 0.391 53.491 53.050 0.084 0.000 1.112 791 N CB 0.208 38.661 38.487 -0.056 0.000 1.423 791 N HN 0.610 nan 8.380 nan 0.000 0.497 792 N N 0.093 118.808 118.700 0.025 0.000 2.700 792 N HA 0.277 5.016 4.740 -0.000 0.000 0.242 792 N C -1.006 174.381 175.510 -0.206 0.000 1.541 792 N CA -0.253 52.763 53.050 -0.057 0.000 0.764 792 N CB -0.394 38.141 38.487 0.080 0.000 1.319 792 N HN 0.341 nan 8.380 nan 0.000 0.518 793 c N -0.014 118.422 118.600 -0.273 0.000 2.735 793 c HA 0.342 4.911 4.570 -0.000 0.000 0.444 793 c C 0.226 174.276 174.090 -0.067 0.000 1.331 793 c CA 0.085 56.283 56.329 -0.218 0.000 2.225 793 c CB -0.129 42.067 42.510 -0.523 0.000 2.917 793 c HN 0.715 nan 8.230 nan 0.000 0.567 794 Q N -1.199 118.504 119.800 -0.162 0.000 2.578 794 Q HA 0.613 4.953 4.340 -0.000 0.000 0.284 794 Q C -0.814 175.194 176.000 0.014 0.000 0.960 794 Q CA 0.033 55.844 55.803 0.014 0.000 0.809 794 Q CB 1.604 30.374 28.738 0.053 0.000 1.462 794 Q HN -0.039 nan 8.270 nan 0.000 0.392 795 A N 0.397 123.344 122.820 0.212 0.000 2.211 795 A HA 0.770 5.090 4.320 -0.000 0.000 0.208 795 A C 0.360 177.934 177.584 -0.016 0.000 1.250 795 A CA 0.738 52.812 52.037 0.063 0.000 0.935 795 A CB 0.606 19.607 19.000 0.002 0.000 0.982 795 A HN 0.972 nan 8.150 nan 0.000 0.490 796 A N -0.249 122.572 122.820 0.002 0.000 2.556 796 A HA 0.713 5.033 4.320 -0.000 0.000 0.294 796 A C -1.253 176.075 177.584 -0.427 0.000 1.091 796 A CA -0.577 51.328 52.037 -0.221 0.000 0.704 796 A CB 1.172 19.862 19.000 -0.517 0.000 1.300 796 A HN 0.216 nan 8.150 nan 0.000 0.406 797 N N 1.400 119.743 118.700 -0.595 0.000 3.321 797 N HA 0.098 4.838 4.740 -0.000 0.000 0.217 797 N C -0.359 174.653 175.510 -0.831 0.000 1.405 797 N CA -0.342 51.915 53.050 -1.321 0.000 0.799 797 N CB 0.230 38.215 38.487 -0.837 0.000 1.619 797 N HN 0.485 nan 8.380 nan 0.000 0.648 798 L N 0.749 121.409 121.223 -0.938 0.000 2.549 798 L HA 0.069 4.409 4.340 -0.000 0.000 0.229 798 L C 0.713 177.384 176.870 -0.331 0.000 1.158 798 L CA 0.567 55.200 54.840 -0.344 0.000 0.842 798 L CB -0.137 41.910 42.059 -0.020 0.000 0.952 798 L HN 0.306 nan 8.230 nan 0.000 0.452 799 N N 0.289 118.748 118.700 -0.401 0.000 2.235 799 N HA 0.103 4.842 4.740 -0.000 0.000 0.209 799 N C 0.854 176.316 175.510 -0.079 0.000 1.122 799 N CA 0.133 53.076 53.050 -0.178 0.000 0.845 799 N CB 0.493 39.060 38.487 0.134 0.000 1.004 799 N HN 0.182 nan 8.380 nan 0.000 0.499 800 G N 0.301 109.025 108.800 -0.127 0.000 2.653 800 G HA2 0.271 4.231 3.960 -0.000 0.000 0.265 800 G HA3 0.271 4.231 3.960 -0.000 0.000 0.265 800 G C 0.234 175.114 174.900 -0.033 0.000 1.237 800 G CA -0.472 44.616 45.100 -0.019 0.000 0.946 800 G HN 0.040 nan 8.290 nan 0.000 0.522 801 I N 0.051 120.581 120.570 -0.067 0.000 2.618 801 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 801 I C -0.201 175.696 176.117 -0.366 0.000 1.146 801 I CA -0.314 60.852 61.300 -0.224 0.000 1.425 801 I CB 0.501 38.274 38.000 -0.378 0.000 1.383 801 I HN 0.365 nan 8.210 nan 0.000 0.562 802 Y N 7.749 127.836 120.300 -0.354 0.000 2.585 802 Y HA 0.151 4.700 4.550 -0.002 0.000 0.354 802 Y C -0.643 175.039 175.900 -0.363 0.000 1.024 802 Y CA -0.077 57.877 58.100 -0.242 0.000 1.321 802 Y CB -0.049 38.368 38.460 -0.071 0.000 1.151 802 Y HN 0.304 nan 8.280 nan 0.000 0.525 803 Y N 7.591 127.737 120.300 -0.257 0.000 2.341 803 Y HA 0.344 4.893 4.550 -0.001 0.000 0.340 803 Y C -1.952 173.784 175.900 -0.274 0.000 0.997 803 Y CA -3.152 54.804 58.100 -0.241 0.000 1.149 803 Y CB 0.480 38.694 38.460 -0.409 0.000 1.171 803 Y HN 0.575 nan 8.280 nan 0.000 0.494 804 P HA 0.191 nan 4.420 nan 0.000 0.268 804 P C 0.881 177.715 177.300 -0.777 0.000 1.205 804 P CA 0.761 63.704 63.100 -0.262 0.000 0.771 804 P CB 0.971 32.641 31.700 -0.050 0.000 0.858 805 G N 0.781 108.472 108.800 -1.848 0.000 2.234 805 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.235 805 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.235 805 G C 0.679 174.680 174.900 -1.498 0.000 0.997 805 G CA 0.237 44.447 45.100 -1.484 0.000 0.623 805 G HN 1.045 nan 8.290 nan 0.000 0.514 806 G N -0.625 107.283 108.800 -1.487 0.000 3.185 806 G HA2 0.066 4.026 3.960 -0.000 0.000 0.242 806 G HA3 0.066 4.026 3.960 -0.000 0.000 0.242 806 G C 0.518 174.857 174.900 -0.935 0.000 1.754 806 G CA 0.487 44.825 45.100 -1.271 0.000 1.225 806 G HN 1.765 nan 8.290 nan 0.000 0.539 807 S N 1.681 116.987 115.700 -0.656 0.000 2.563 807 S HA 0.509 4.979 4.470 -0.000 0.000 0.294 807 S C -0.218 174.305 174.600 -0.128 0.000 1.279 807 S CA 1.073 59.130 58.200 -0.237 0.000 1.069 807 S CB -0.091 63.049 63.200 -0.100 0.000 0.828 807 S HN 1.323 nan 8.310 nan 0.000 0.497 808 Y N -0.062 120.091 120.300 -0.246 0.000 2.609 808 Y HA 0.720 5.269 4.550 -0.001 0.000 0.342 808 Y C -1.040 174.716 175.900 -0.241 0.000 1.058 808 Y CA -1.981 55.936 58.100 -0.305 0.000 1.055 808 Y CB 1.001 39.156 38.460 -0.508 0.000 1.292 808 Y HN 0.462 nan 8.280 nan 0.000 0.476 809 D N 2.575 122.862 120.400 -0.189 0.000 2.414 809 D HA 0.469 5.108 4.640 -0.000 0.000 0.232 809 D C -2.231 173.976 176.300 -0.156 0.000 1.070 809 D CA -2.613 51.260 54.000 -0.212 0.000 0.839 809 D CB 2.095 42.816 40.800 -0.132 0.000 1.079 809 D HN 0.273 nan 8.370 nan 0.000 0.521 810 P HA -0.178 nan 4.420 nan 0.000 0.217 810 P C 1.035 178.310 177.300 -0.041 0.000 1.148 810 P CA 1.130 64.187 63.100 -0.073 0.000 0.834 810 P CB 0.212 31.858 31.700 -0.090 0.000 0.783 811 R N -0.807 119.657 120.500 -0.060 0.000 2.127 811 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 811 R C 1.566 177.847 176.300 -0.032 0.000 1.134 811 R CA 1.546 57.622 56.100 -0.041 0.000 0.975 811 R CB -0.830 29.442 30.300 -0.046 0.000 0.865 811 R HN 0.295 nan 8.270 nan 0.000 0.447 812 N N -0.203 118.473 118.700 -0.041 0.000 2.398 812 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 812 N C -0.647 174.855 175.510 -0.013 0.000 1.122 812 N CA 0.178 53.208 53.050 -0.032 0.000 0.866 812 N CB 0.211 38.670 38.487 -0.047 0.000 0.970 812 N HN 0.261 nan 8.380 nan 0.000 0.462 813 N N -0.185 118.515 118.700 -0.000 0.000 2.509 813 N HA 0.406 5.146 4.740 -0.000 0.000 0.287 813 N C -0.767 174.757 175.510 0.024 0.000 1.121 813 N CA -0.376 52.704 53.050 0.049 0.000 0.977 813 N CB 1.227 39.775 38.487 0.102 0.000 1.167 813 N HN 0.005 nan 8.380 nan 0.000 0.476 814 S N -0.138 115.570 115.700 0.015 0.000 2.537 814 S HA 0.376 4.846 4.470 -0.000 0.000 0.271 814 S C -2.284 172.245 174.600 -0.119 0.000 1.148 814 S CA -0.982 57.167 58.200 -0.086 0.000 0.868 814 S CB 1.361 64.512 63.200 -0.082 0.000 1.115 814 S HN 0.318 nan 8.310 nan 0.000 0.461 815 P HA 0.127 nan 4.420 nan 0.000 0.222 815 P C -0.759 176.150 177.300 -0.652 0.000 1.147 815 P CA 1.110 63.847 63.100 -0.604 0.000 0.790 815 P CB -0.194 30.874 31.700 -1.053 0.000 0.780 816 Y N -0.827 119.469 120.300 -0.008 0.000 2.429 816 Y HA 0.384 4.934 4.550 -0.001 0.000 0.342 816 Y C 0.569 176.458 175.900 -0.019 0.000 1.004 816 Y CA -1.173 56.914 58.100 -0.022 0.000 1.075 816 Y CB 1.085 39.516 38.460 -0.049 0.000 1.214 816 Y HN -0.254 nan 8.280 nan 0.000 0.455 817 E N 4.497 124.764 120.200 0.111 0.000 2.028 817 E HA 0.308 4.657 4.350 -0.000 0.000 0.275 817 E C -0.660 175.962 176.600 0.036 0.000 1.171 817 E CA -0.132 56.300 56.400 0.053 0.000 1.186 817 E CB -0.077 29.639 29.700 0.026 0.000 1.256 817 E HN 0.565 nan 8.360 nan 0.000 0.474 818 I N -2.867 117.726 120.570 0.039 0.000 3.354 818 I HA 0.448 4.618 4.170 -0.000 0.000 0.316 818 I C -0.442 175.730 176.117 0.091 0.000 1.182 818 I CA -1.387 59.909 61.300 -0.005 0.000 0.942 818 I CB 1.846 39.731 38.000 -0.192 0.000 1.299 818 I HN -0.207 nan 8.210 nan 0.000 0.473 819 E N 2.462 122.744 120.200 0.136 0.000 1.979 819 E HA 0.109 4.458 4.350 -0.000 0.000 0.285 819 E C -0.475 176.380 176.600 0.425 0.000 1.188 819 E CA -0.070 56.518 56.400 0.312 0.000 1.214 819 E CB -0.299 29.538 29.700 0.227 0.000 1.210 819 E HN 0.546 nan 8.360 nan 0.000 0.477 820 N N 0.308 119.223 118.700 0.359 0.000 2.380 820 N HA 0.091 4.830 4.740 -0.000 0.000 0.255 820 N C 0.452 176.115 175.510 0.255 0.000 1.158 820 N CA -0.393 52.853 53.050 0.328 0.000 0.878 820 N CB 0.606 39.176 38.487 0.138 0.000 1.138 820 N HN 0.200 nan 8.380 nan 0.000 0.509 821 G N -0.452 108.476 108.800 0.213 0.000 2.508 821 G HA2 0.346 4.306 3.960 -0.000 0.000 0.278 821 G HA3 0.346 4.306 3.960 -0.000 0.000 0.278 821 G C -0.625 174.303 174.900 0.046 0.000 1.389 821 G CA -0.596 44.517 45.100 0.020 0.000 1.050 821 G HN 0.097 nan 8.290 nan 0.000 0.522 822 V N 0.633 120.547 119.914 0.001 0.000 2.338 822 V HA 0.318 4.438 4.120 -0.000 0.000 0.255 822 V C 0.008 176.173 176.094 0.119 0.000 1.082 822 V CA -0.179 62.124 62.300 0.005 0.000 0.951 822 V CB 0.234 32.041 31.823 -0.028 0.000 1.102 822 V HN 0.325 nan 8.190 nan 0.000 0.489 823 V N 4.257 124.243 119.914 0.120 0.000 2.864 823 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 823 V C -0.915 175.356 176.094 0.295 0.000 1.073 823 V CA -0.683 61.754 62.300 0.229 0.000 0.956 823 V CB 2.901 34.848 31.823 0.207 0.000 1.023 823 V HN 0.889 nan 8.190 nan 0.000 0.435 824 W N 4.332 125.719 121.300 0.146 0.000 2.538 824 W HA 0.324 4.986 4.660 0.004 0.000 0.291 824 W C 0.153 176.772 176.519 0.166 0.000 1.020 824 W CA -0.446 56.991 57.345 0.154 0.000 1.375 824 W CB 1.573 31.145 29.460 0.186 0.000 1.247 824 W HN 0.453 nan 8.180 nan 0.000 0.377 825 V N 2.842 122.814 119.914 0.097 0.000 2.380 825 V HA -0.334 3.785 4.120 -0.000 0.000 0.251 825 V C 2.189 178.355 176.094 0.120 0.000 1.063 825 V CA 2.993 65.345 62.300 0.087 0.000 1.055 825 V CB -0.917 30.918 31.823 0.019 0.000 0.657 825 V HN 0.614 nan 8.190 nan 0.000 0.455 826 S N -1.130 114.657 115.700 0.144 0.000 2.607 826 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 826 S C 1.515 176.303 174.600 0.313 0.000 0.969 826 S CA 0.823 59.132 58.200 0.181 0.000 0.927 826 S CB -0.293 62.989 63.200 0.137 0.000 0.772 826 S HN 0.591 nan 8.310 nan 0.000 0.533 827 F N 1.774 121.876 119.950 0.253 0.000 2.480 827 F HA 0.495 5.020 4.527 -0.003 0.000 0.280 827 F C 2.054 177.889 175.800 0.060 0.000 1.002 827 F CA 0.173 58.270 58.000 0.162 0.000 1.325 827 F CB 0.321 39.424 39.000 0.172 0.000 1.134 827 F HN -0.030 nan 8.300 nan 0.000 0.646 828 R N 0.655 121.091 120.500 -0.106 0.000 2.509 828 R HA 0.350 4.690 4.340 -0.000 0.000 0.297 828 R C 0.183 176.422 176.300 -0.102 0.000 0.951 828 R CA 0.564 56.447 56.100 -0.363 0.000 1.103 828 R CB 0.323 30.309 30.300 -0.523 0.000 1.283 828 R HN 0.493 nan 8.270 nan 0.000 0.534 829 G N -0.160 108.658 108.800 0.030 0.000 2.746 829 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.685 829 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.685 829 G C 0.402 175.367 174.900 0.109 0.000 1.350 829 G CA -0.290 44.839 45.100 0.048 0.000 0.837 829 G HN 0.171 nan 8.290 nan 0.000 0.564 830 A N -0.513 122.354 122.820 0.079 0.000 2.123 830 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 830 A C 1.648 179.279 177.584 0.079 0.000 1.152 830 A CA 2.021 54.121 52.037 0.105 0.000 0.728 830 A CB -0.127 18.910 19.000 0.063 0.000 0.814 830 A HN 1.405 nan 8.150 nan 0.000 0.464 831 D N -2.417 117.957 120.400 -0.044 0.000 2.525 831 D HA 0.162 4.802 4.640 -0.000 0.000 0.229 831 D C -0.491 175.688 176.300 -0.202 0.000 1.202 831 D CA -0.363 53.392 54.000 -0.407 0.000 0.828 831 D CB -0.501 40.067 40.800 -0.387 0.000 1.008 831 D HN 0.317 nan 8.370 nan 0.000 0.493 832 Y N 0.391 120.751 120.300 0.101 0.000 2.346 832 Y HA 0.464 5.014 4.550 -0.001 0.000 0.332 832 Y C -1.066 175.047 175.900 0.354 0.000 0.985 832 Y CA -1.164 57.063 58.100 0.212 0.000 1.112 832 Y CB 2.048 40.558 38.460 0.083 0.000 1.170 832 Y HN -0.118 nan 8.280 nan 0.000 0.447 833 S N 6.481 122.329 115.700 0.248 0.000 2.480 833 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 833 S C -0.547 174.196 174.600 0.238 0.000 1.180 833 S CA -0.582 57.725 58.200 0.178 0.000 1.075 833 S CB 0.118 63.299 63.200 -0.032 0.000 0.996 833 S HN 0.697 nan 8.310 nan 0.000 0.487 834 L N 4.527 125.910 121.223 0.266 0.000 2.456 834 L HA 0.490 4.830 4.340 -0.000 0.000 0.257 834 L C 1.780 178.663 176.870 0.021 0.000 1.162 834 L CA -0.392 54.615 54.840 0.279 0.000 0.808 834 L CB 0.506 42.716 42.059 0.251 0.000 1.136 834 L HN 0.729 nan 8.230 nan 0.000 0.466 835 R N 1.083 121.433 120.500 -0.251 0.000 2.105 835 R HA 0.293 4.633 4.340 -0.000 0.000 0.214 835 R C 0.019 176.207 176.300 -0.186 0.000 1.091 835 R CA 0.766 56.463 56.100 -0.672 0.000 1.007 835 R CB 0.402 29.813 30.300 -1.482 0.000 0.912 835 R HN 0.729 nan 8.270 nan 0.000 0.450 836 A N 0.684 123.434 122.820 -0.116 0.000 2.422 836 A HA 0.660 4.980 4.320 -0.000 0.000 0.302 836 A C -1.542 176.032 177.584 -0.016 0.000 1.041 836 A CA -0.568 51.450 52.037 -0.032 0.000 0.708 836 A CB 2.378 21.339 19.000 -0.063 0.000 1.257 836 A HN 0.057 nan 8.150 nan 0.000 0.414 837 V N 2.593 122.511 119.914 0.006 0.000 3.012 837 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 837 V C -0.817 175.278 176.094 0.002 0.000 1.166 837 V CA -0.597 61.696 62.300 -0.012 0.000 0.974 837 V CB 2.437 34.267 31.823 0.013 0.000 1.040 837 V HN 1.232 nan 8.190 nan 0.000 0.428 838 R N 4.167 124.655 120.500 -0.021 0.000 2.680 838 R HA 0.809 5.149 4.340 -0.000 0.000 0.269 838 R C -1.976 174.311 176.300 -0.021 0.000 1.026 838 R CA -0.963 55.139 56.100 0.005 0.000 0.889 838 R CB 2.231 32.535 30.300 0.006 0.000 1.241 838 R HN 0.579 nan 8.270 nan 0.000 0.463 839 M N 2.864 122.468 119.600 0.007 0.000 2.259 839 M HA 0.454 4.933 4.480 -0.000 0.000 0.304 839 M C -1.008 175.271 176.300 -0.036 0.000 1.019 839 M CA -0.677 54.611 55.300 -0.021 0.000 0.922 839 M CB 2.465 35.088 32.600 0.038 0.000 1.600 839 M HN 0.662 nan 8.290 nan 0.000 0.433 840 K N 3.871 124.235 120.400 -0.061 0.000 2.477 840 K HA 0.865 5.185 4.320 -0.000 0.000 0.255 840 K C -1.437 175.289 176.600 0.211 0.000 0.952 840 K CA -0.835 55.480 56.287 0.046 0.000 0.826 840 K CB 2.584 35.080 32.500 -0.007 0.000 1.331 840 K HN 0.842 nan 8.250 nan 0.000 0.437 841 I N -2.118 118.644 120.570 0.320 0.000 2.846 841 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 841 I C -0.742 175.497 176.117 0.203 0.000 1.053 841 I CA -1.155 60.330 61.300 0.309 0.000 1.050 841 I CB 2.373 40.460 38.000 0.144 0.000 1.239 841 I HN 0.571 nan 8.210 nan 0.000 0.439 842 R N 3.953 124.368 120.500 -0.141 0.000 2.352 842 R HA 0.483 4.823 4.340 -0.000 0.000 0.304 842 R C -2.742 173.396 176.300 -0.270 0.000 1.104 842 R CA -1.781 54.019 56.100 -0.500 0.000 0.991 842 R CB 1.584 31.184 30.300 -1.166 0.000 1.140 842 R HN 0.436 nan 8.270 nan 0.000 0.540 843 P HA 0.014 nan 4.420 nan 0.000 0.268 843 P C -0.315 176.902 177.300 -0.138 0.000 1.204 843 P CA 0.088 63.113 63.100 -0.125 0.000 0.768 843 P CB 0.620 32.253 31.700 -0.112 0.000 0.842 844 L N 3.527 124.687 121.223 -0.106 0.000 2.423 844 L HA 0.047 4.387 4.340 -0.000 0.000 0.249 844 L C 1.758 178.585 176.870 -0.072 0.000 1.276 844 L CA -0.402 54.384 54.840 -0.090 0.000 1.199 844 L CB -0.333 41.694 42.059 -0.052 0.000 1.407 844 L HN 0.269 nan 8.230 nan 0.000 0.410 845 V N -0.797 119.068 119.914 -0.081 0.000 2.660 845 V HA -0.183 3.936 4.120 -0.000 0.000 0.257 845 V C 1.325 177.388 176.094 -0.052 0.000 1.088 845 V CA 1.389 63.649 62.300 -0.067 0.000 1.106 845 V CB -1.333 30.449 31.823 -0.068 0.000 0.686 845 V HN 1.041 nan 8.190 nan 0.000 0.481 846 T N -2.876 111.648 114.554 -0.050 0.000 3.293 846 T HA -0.199 4.150 4.350 -0.000 0.000 0.327 846 T C -0.296 174.382 174.700 -0.036 0.000 1.193 846 T CA 0.757 62.833 62.100 -0.040 0.000 1.912 846 T CB -1.117 67.735 68.868 -0.027 0.000 2.553 846 T HN 1.017 nan 8.240 nan 0.000 0.261 847 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 847 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 847 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 847 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 847 Q HN 0.000 nan 8.270 nan 0.000 0.481