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 3mkq_1_D DATA FIRST_RESID 642 DATA SEQUENCE ALQFVQDPHI RFDLALEYGN LDAALDEAKK LNDSITWERL IQEALAQGNA DATA SEQUENCE SLAEMIYQTQ HSFDKLSFLY LVTGDVNKLS KMQNIAQTRE DFGSMLLNTF DATA SEQUENCE YNNSTKERSS IFAEGGSLPL AYAVAKANGD EAAASAFLEQ AEVDEQDVTL DATA SEQUENCE PDQMDASNFV QRPVISKPLE KWPLKEA 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 642 A HA 0.000 nan 4.320 nan 0.000 0.244 642 A C 0.000 177.664 177.584 0.133 0.000 1.274 642 A CA 0.000 52.124 52.037 0.145 0.000 0.836 642 A CB 0.000 19.143 19.000 0.238 0.000 0.831 643 L N -0.335 120.924 121.223 0.061 0.000 2.291 643 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 643 L C 2.524 179.370 176.870 -0.040 0.000 1.120 643 L CA 1.198 56.064 54.840 0.044 0.000 0.799 643 L CB -0.223 41.860 42.059 0.040 0.000 0.925 643 L HN 0.641 nan 8.230 nan 0.000 0.446 644 Q N 0.062 119.756 119.800 -0.178 0.000 2.096 644 Q HA -0.233 4.107 4.340 -0.000 0.000 0.208 644 Q C 1.834 177.613 176.000 -0.368 0.000 0.993 644 Q CA 2.105 57.686 55.803 -0.369 0.000 0.862 644 Q CB -0.516 27.810 28.738 -0.686 0.000 0.915 644 Q HN 0.458 nan 8.270 nan 0.000 0.416 645 F N -0.256 119.706 119.950 0.020 0.000 2.558 645 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 645 F C 0.696 176.507 175.800 0.019 0.000 1.119 645 F CA -0.476 57.535 58.000 0.018 0.000 1.451 645 F CB -0.022 38.988 39.000 0.017 0.000 1.091 645 F HN -0.189 nan 8.300 nan 0.000 0.563 646 V N 1.760 121.765 119.914 0.152 0.000 2.814 646 V HA -0.197 3.923 4.120 -0.000 0.000 0.307 646 V C 1.452 177.593 176.094 0.077 0.000 1.089 646 V CA 0.344 62.705 62.300 0.102 0.000 1.212 646 V CB 0.878 32.741 31.823 0.068 0.000 0.912 646 V HN 0.343 nan 8.190 nan 0.000 0.497 647 Q N 2.453 122.293 119.800 0.068 0.000 1.993 647 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 647 Q C 0.777 176.804 176.000 0.045 0.000 0.984 647 Q CA 1.816 57.652 55.803 0.054 0.000 0.837 647 Q CB 0.115 28.880 28.738 0.045 0.000 0.902 647 Q HN 0.896 nan 8.270 nan 0.000 0.423 648 D N -0.254 120.174 120.400 0.046 0.000 2.274 648 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 648 D C -1.789 174.557 176.300 0.077 0.000 1.104 648 D CA -2.439 51.597 54.000 0.059 0.000 0.840 648 D CB 1.481 42.315 40.800 0.055 0.000 1.100 648 D HN -0.005 nan 8.370 nan 0.000 0.477 649 P HA -0.238 nan 4.420 nan 0.000 0.217 649 P C 0.684 178.000 177.300 0.028 0.000 1.151 649 P CA 1.462 64.583 63.100 0.035 0.000 0.849 649 P CB 0.188 31.892 31.700 0.006 0.000 0.787 650 H N -0.771 118.294 119.070 -0.008 0.000 2.389 650 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 650 H C 2.097 177.462 175.328 0.062 0.000 1.081 650 H CA 1.019 57.073 56.048 0.010 0.000 1.345 650 H CB -0.606 29.145 29.762 -0.018 0.000 1.393 650 H HN 0.046 nan 8.280 nan 0.000 0.520 651 I N 0.536 121.197 120.570 0.152 0.000 2.252 651 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 651 I C 2.169 178.312 176.117 0.043 0.000 1.102 651 I CA 1.149 62.495 61.300 0.077 0.000 1.385 651 I CB -0.901 37.127 38.000 0.048 0.000 1.064 651 I HN 0.250 nan 8.210 nan 0.000 0.414 652 R N 0.049 120.578 120.500 0.049 0.000 2.096 652 R HA -0.232 4.108 4.340 -0.000 0.000 0.240 652 R C 2.355 178.665 176.300 0.016 0.000 1.139 652 R CA 1.715 57.828 56.100 0.022 0.000 0.952 652 R CB -0.762 29.552 30.300 0.022 0.000 0.854 652 R HN 0.208 nan 8.270 nan 0.000 0.436 653 F N 2.485 122.374 119.950 -0.102 0.000 2.091 653 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 653 F C 1.876 177.613 175.800 -0.105 0.000 1.103 653 F CA 1.751 59.675 58.000 -0.126 0.000 1.228 653 F CB -0.268 38.623 39.000 -0.183 0.000 0.984 653 F HN -0.003 nan 8.300 nan 0.000 0.477 654 D N 0.272 120.657 120.400 -0.026 0.000 2.104 654 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 654 D C 2.313 178.475 176.300 -0.231 0.000 0.994 654 D CA 1.530 55.460 54.000 -0.116 0.000 0.830 654 D CB -0.482 40.303 40.800 -0.024 0.000 0.959 654 D HN 0.257 nan 8.370 nan 0.000 0.452 655 L N 1.109 122.199 121.223 -0.221 0.000 2.056 655 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 655 L C 2.512 179.169 176.870 -0.354 0.000 1.078 655 L CA 1.283 55.909 54.840 -0.357 0.000 0.749 655 L CB -0.947 40.944 42.059 -0.279 0.000 0.901 655 L HN -0.063 nan 8.230 nan 0.000 0.433 656 A N -0.805 121.874 122.820 -0.235 0.000 1.892 656 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 656 A C 2.209 179.663 177.584 -0.216 0.000 1.188 656 A CA 1.902 53.836 52.037 -0.173 0.000 0.631 656 A CB -0.872 18.006 19.000 -0.203 0.000 0.822 656 A HN 0.301 nan 8.150 nan 0.000 0.447 657 L N -0.269 120.736 121.223 -0.362 0.000 2.046 657 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 657 L C 2.459 179.218 176.870 -0.186 0.000 1.077 657 L CA 2.302 56.957 54.840 -0.308 0.000 0.747 657 L CB -0.792 41.024 42.059 -0.405 0.000 0.896 657 L HN 0.644 nan 8.230 nan 0.000 0.432 658 E N -1.356 118.710 120.200 -0.223 0.000 2.072 658 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 658 E C 1.539 178.110 176.600 -0.048 0.000 0.985 658 E CA 1.036 57.327 56.400 -0.182 0.000 0.801 658 E CB -0.042 29.476 29.700 -0.304 0.000 0.750 658 E HN 0.466 nan 8.360 nan 0.000 0.452 659 Y N -0.263 119.997 120.300 -0.068 0.000 2.529 659 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 659 Y C 1.577 177.446 175.900 -0.051 0.000 1.177 659 Y CA 0.492 58.562 58.100 -0.049 0.000 1.305 659 Y CB 0.087 38.521 38.460 -0.043 0.000 1.047 659 Y HN 0.232 nan 8.280 nan 0.000 0.522 660 G N 0.789 109.628 108.800 0.066 0.000 2.166 660 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 660 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 660 G C 0.418 175.326 174.900 0.013 0.000 0.986 660 G CA 0.392 45.503 45.100 0.018 0.000 0.683 660 G HN 0.401 nan 8.290 nan 0.000 0.527 661 N N 0.656 119.371 118.700 0.025 0.000 2.466 661 N HA 0.298 5.038 4.740 -0.000 0.000 0.263 661 N C 1.712 177.206 175.510 -0.027 0.000 1.178 661 N CA -0.149 52.909 53.050 0.013 0.000 0.983 661 N CB 0.025 38.539 38.487 0.044 0.000 1.331 661 N HN 0.357 nan 8.380 nan 0.000 0.500 662 L N 1.402 122.614 121.223 -0.019 0.000 2.217 662 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 662 L C 1.311 178.181 176.870 -0.001 0.000 1.107 662 L CA 0.617 55.445 54.840 -0.020 0.000 0.783 662 L CB -0.059 42.001 42.059 0.000 0.000 0.919 662 L HN 0.331 nan 8.230 nan 0.000 0.442 663 D N 0.619 121.022 120.400 0.005 0.000 2.097 663 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 663 D C 2.254 178.559 176.300 0.008 0.000 0.989 663 D CA 1.582 55.590 54.000 0.013 0.000 0.827 663 D CB 0.023 40.829 40.800 0.011 0.000 0.966 663 D HN 0.286 nan 8.370 nan 0.000 0.456 664 A N 0.934 123.752 122.820 -0.004 0.000 1.930 664 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 664 A C 2.290 179.870 177.584 -0.007 0.000 1.175 664 A CA 1.914 53.946 52.037 -0.009 0.000 0.627 664 A CB -0.622 18.372 19.000 -0.011 0.000 0.815 664 A HN 0.219 nan 8.150 nan 0.000 0.443 665 A N -0.455 122.342 122.820 -0.038 0.000 1.933 665 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 665 A C 2.103 179.758 177.584 0.119 0.000 1.175 665 A CA 1.740 53.750 52.037 -0.047 0.000 0.628 665 A CB -0.552 18.317 19.000 -0.219 0.000 0.814 665 A HN 0.639 nan 8.150 nan 0.000 0.444 666 L N 0.041 121.305 121.223 0.069 0.000 2.093 666 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 666 L C 1.637 178.519 176.870 0.020 0.000 1.085 666 L CA 2.188 57.074 54.840 0.077 0.000 0.755 666 L CB -0.538 41.583 42.059 0.103 0.000 0.904 666 L HN 0.364 nan 8.230 nan 0.000 0.435 667 D N -0.407 120.003 120.400 0.016 0.000 2.117 667 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 667 D C 1.877 178.149 176.300 -0.048 0.000 0.987 667 D CA 1.232 55.227 54.000 -0.009 0.000 0.829 667 D CB 0.039 40.833 40.800 -0.010 0.000 0.961 667 D HN 0.423 nan 8.370 nan 0.000 0.460 668 E N 0.916 121.102 120.200 -0.024 0.000 2.152 668 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 668 E C 2.090 178.528 176.600 -0.270 0.000 0.983 668 E CA 0.444 56.802 56.400 -0.071 0.000 0.818 668 E CB -0.230 29.521 29.700 0.085 0.000 0.758 668 E HN 0.206 nan 8.360 nan 0.000 0.467 669 A N 1.917 124.546 122.820 -0.319 0.000 1.873 669 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 669 A C 2.088 179.139 177.584 -0.889 0.000 1.186 669 A CA 1.471 53.009 52.037 -0.831 0.000 0.616 669 A CB -0.329 18.163 19.000 -0.847 0.000 0.823 669 A HN 0.112 nan 8.150 nan 0.000 0.442 670 K N -0.019 120.147 120.400 -0.389 0.000 2.063 670 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 670 K C 2.085 178.646 176.600 -0.065 0.000 1.048 670 K CA 1.823 58.089 56.287 -0.036 0.000 0.928 670 K CB -0.187 32.364 32.500 0.085 0.000 0.713 670 K HN 0.466 nan 8.250 nan 0.000 0.442 671 K N 0.912 121.233 120.400 -0.132 0.000 1.995 671 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 671 K C 2.123 178.629 176.600 -0.158 0.000 1.041 671 K CA 0.658 56.881 56.287 -0.105 0.000 0.942 671 K CB -0.295 32.150 32.500 -0.092 0.000 0.731 671 K HN 0.026 nan 8.250 nan 0.000 0.439 672 L N 1.921 122.984 121.223 -0.267 0.000 2.351 672 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 672 L C 0.332 177.019 176.870 -0.305 0.000 1.127 672 L CA 0.454 55.099 54.840 -0.325 0.000 0.786 672 L CB -0.465 41.271 42.059 -0.538 0.000 0.914 672 L HN 0.396 nan 8.230 nan 0.000 0.443 673 N N 1.933 120.446 118.700 -0.312 0.000 2.745 673 N HA -0.255 4.485 4.740 -0.000 0.000 0.271 673 N C -0.337 175.112 175.510 -0.102 0.000 0.960 673 N CA 0.893 53.864 53.050 -0.132 0.000 0.833 673 N CB -0.837 37.692 38.487 0.069 0.000 0.919 673 N HN 0.420 nan 8.380 nan 0.000 0.566 674 D N -0.987 119.216 120.400 -0.328 0.000 2.163 674 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 674 D C 0.910 177.200 176.300 -0.017 0.000 1.035 674 D CA -0.321 53.574 54.000 -0.175 0.000 0.872 674 D CB 1.729 42.360 40.800 -0.283 0.000 1.183 674 D HN 0.117 nan 8.370 nan 0.000 0.445 675 S N 3.144 118.898 115.700 0.090 0.000 2.356 675 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 675 S C 2.064 176.729 174.600 0.108 0.000 1.032 675 S CA 0.541 58.839 58.200 0.163 0.000 1.005 675 S CB -0.077 63.179 63.200 0.094 0.000 0.867 675 S HN 0.554 nan 8.310 nan 0.000 0.449 676 I N 1.609 122.194 120.570 0.025 0.000 2.226 676 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 676 I C 2.430 178.525 176.117 -0.036 0.000 1.100 676 I CA 1.488 62.794 61.300 0.009 0.000 1.374 676 I CB -1.917 36.080 38.000 -0.005 0.000 1.057 676 I HN 0.351 nan 8.210 nan 0.000 0.413 677 T N -0.202 114.234 114.554 -0.198 0.000 2.652 677 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 677 T C 1.654 176.209 174.700 -0.240 0.000 1.039 677 T CA 1.724 63.543 62.100 -0.469 0.000 1.153 677 T CB -0.500 67.806 68.868 -0.937 0.000 0.863 677 T HN 0.369 nan 8.240 nan 0.000 0.428 678 W N 1.284 122.496 121.300 -0.146 0.000 2.321 678 W HA -0.147 4.513 4.660 -0.000 0.000 0.306 678 W C 2.645 179.156 176.519 -0.013 0.000 1.217 678 W CA 0.825 58.132 57.345 -0.065 0.000 1.257 678 W CB -0.204 29.218 29.460 -0.064 0.000 1.145 678 W HN 0.258 nan 8.180 nan 0.000 0.509 679 E N 0.670 121.011 120.200 0.235 0.000 2.110 679 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 679 E C 2.002 178.685 176.600 0.138 0.000 0.988 679 E CA 1.396 57.890 56.400 0.157 0.000 0.804 679 E CB -0.233 29.536 29.700 0.116 0.000 0.745 679 E HN 0.138 nan 8.360 nan 0.000 0.458 680 R N -0.514 120.078 120.500 0.155 0.000 2.090 680 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 680 R C 2.285 178.700 176.300 0.192 0.000 1.110 680 R CA 1.024 57.230 56.100 0.177 0.000 0.973 680 R CB -0.388 30.069 30.300 0.260 0.000 0.869 680 R HN 0.228 nan 8.270 nan 0.000 0.440 681 L N 1.298 122.694 121.223 0.287 0.000 2.017 681 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 681 L C 2.008 178.948 176.870 0.117 0.000 1.073 681 L CA 1.631 56.612 54.840 0.236 0.000 0.745 681 L CB -0.409 41.849 42.059 0.331 0.000 0.894 681 L HN 0.099 nan 8.230 nan 0.000 0.432 682 I N -0.849 119.782 120.570 0.101 0.000 2.208 682 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 682 I C 2.476 178.592 176.117 -0.000 0.000 1.097 682 I CA 1.213 62.502 61.300 -0.018 0.000 1.363 682 I CB -0.250 37.698 38.000 -0.085 0.000 1.051 682 I HN 0.393 nan 8.210 nan 0.000 0.413 683 Q N 0.587 120.411 119.800 0.040 0.000 2.124 683 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 683 Q C 1.920 177.930 176.000 0.017 0.000 0.977 683 Q CA 1.594 57.417 55.803 0.034 0.000 0.850 683 Q CB -0.119 28.646 28.738 0.045 0.000 0.901 683 Q HN 0.361 nan 8.270 nan 0.000 0.429 684 E N -0.677 119.531 120.200 0.015 0.000 2.107 684 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 684 E C 1.630 178.227 176.600 -0.005 0.000 0.982 684 E CA 1.141 57.536 56.400 -0.009 0.000 0.809 684 E CB -0.332 29.344 29.700 -0.039 0.000 0.756 684 E HN 0.323 nan 8.360 nan 0.000 0.459 685 A N 0.617 123.438 122.820 0.002 0.000 1.877 685 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 685 A C 2.253 179.843 177.584 0.010 0.000 1.186 685 A CA 1.465 53.505 52.037 0.005 0.000 0.620 685 A CB -0.818 18.176 19.000 -0.010 0.000 0.822 685 A HN 0.336 nan 8.150 nan 0.000 0.443 686 L N -0.777 120.450 121.223 0.006 0.000 2.191 686 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 686 L C 2.948 179.817 176.870 -0.001 0.000 1.103 686 L CA 0.890 55.740 54.840 0.017 0.000 0.769 686 L CB -0.528 41.551 42.059 0.032 0.000 0.908 686 L HN 0.451 nan 8.230 nan 0.000 0.438 687 A N -0.742 122.074 122.820 -0.007 0.000 2.014 687 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 687 A C 2.141 179.709 177.584 -0.026 0.000 1.163 687 A CA 1.127 53.150 52.037 -0.023 0.000 0.652 687 A CB -0.213 18.776 19.000 -0.018 0.000 0.808 687 A HN 0.472 nan 8.150 nan 0.000 0.449 688 Q N -1.961 117.837 119.800 -0.003 0.000 2.319 688 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 688 Q C 1.020 177.052 176.000 0.054 0.000 0.896 688 Q CA 0.337 56.152 55.803 0.020 0.000 0.942 688 Q CB 0.348 29.105 28.738 0.032 0.000 1.083 688 Q HN 0.829 nan 8.270 nan 0.000 0.510 689 G N 2.097 110.920 108.800 0.038 0.000 2.143 689 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 689 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 689 G C 0.049 175.043 174.900 0.157 0.000 0.981 689 G CA 0.194 45.357 45.100 0.105 0.000 0.665 689 G HN 0.318 nan 8.290 nan 0.000 0.528 690 N N 0.983 119.741 118.700 0.097 0.000 2.739 690 N HA 0.498 5.238 4.740 -0.000 0.000 0.266 690 N C 1.581 177.131 175.510 0.066 0.000 1.168 690 N CA 0.727 53.827 53.050 0.083 0.000 1.055 690 N CB 0.386 38.906 38.487 0.055 0.000 1.393 690 N HN 0.484 nan 8.380 nan 0.000 0.514 691 A N 2.172 125.046 122.820 0.090 0.000 1.969 691 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 691 A C 2.276 179.899 177.584 0.064 0.000 1.169 691 A CA 1.441 53.528 52.037 0.083 0.000 0.635 691 A CB -0.503 18.564 19.000 0.113 0.000 0.810 691 A HN 0.604 nan 8.150 nan 0.000 0.445 692 S N -0.569 115.171 115.700 0.068 0.000 2.365 692 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 692 S C 1.942 176.562 174.600 0.033 0.000 1.039 692 S CA 1.819 60.056 58.200 0.062 0.000 1.033 692 S CB -0.454 62.780 63.200 0.055 0.000 0.887 692 S HN 0.519 nan 8.310 nan 0.000 0.447 693 L N 1.862 123.096 121.223 0.018 0.000 2.017 693 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 693 L C 2.541 179.366 176.870 -0.076 0.000 1.073 693 L CA 2.240 57.079 54.840 -0.002 0.000 0.745 693 L CB -1.479 40.590 42.059 0.015 0.000 0.894 693 L HN 0.325 nan 8.230 nan 0.000 0.432 694 A N -0.569 122.176 122.820 -0.124 0.000 1.917 694 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 694 A C 2.320 179.648 177.584 -0.427 0.000 1.182 694 A CA 2.057 53.880 52.037 -0.357 0.000 0.633 694 A CB -0.863 17.980 19.000 -0.262 0.000 0.819 694 A HN 0.689 nan 8.150 nan 0.000 0.448 695 E N -1.135 119.003 120.200 -0.103 0.000 2.051 695 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 695 E C 2.042 178.637 176.600 -0.008 0.000 0.991 695 E CA 1.471 57.889 56.400 0.030 0.000 0.799 695 E CB -0.271 29.492 29.700 0.105 0.000 0.748 695 E HN 0.450 nan 8.360 nan 0.000 0.449 696 M N 1.073 120.653 119.600 -0.033 0.000 2.073 696 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 696 M C 2.280 178.505 176.300 -0.124 0.000 1.070 696 M CA 1.617 56.893 55.300 -0.040 0.000 1.103 696 M CB -0.625 31.968 32.600 -0.012 0.000 1.321 696 M HN 0.268 nan 8.290 nan 0.000 0.405 697 I N -1.656 118.796 120.570 -0.198 0.000 2.394 697 I HA -0.339 3.831 4.170 -0.000 0.000 0.251 697 I C 2.135 178.078 176.117 -0.290 0.000 1.136 697 I CA 1.146 62.244 61.300 -0.337 0.000 1.425 697 I CB -0.661 37.184 38.000 -0.258 0.000 1.079 697 I HN 0.285 nan 8.210 nan 0.000 0.425 698 Y N 1.139 121.326 120.300 -0.187 0.000 2.163 698 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 698 Y C 2.865 178.609 175.900 -0.260 0.000 1.136 698 Y CA 0.749 58.724 58.100 -0.210 0.000 1.147 698 Y CB -0.176 38.178 38.460 -0.178 0.000 0.987 698 Y HN 0.184 nan 8.280 nan 0.000 0.509 699 Q N -0.286 119.495 119.800 -0.033 0.000 2.002 699 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 699 Q C 2.393 178.356 176.000 -0.060 0.000 0.988 699 Q CA 2.509 58.263 55.803 -0.081 0.000 0.843 699 Q CB -0.601 28.134 28.738 -0.006 0.000 0.908 699 Q HN 0.523 nan 8.270 nan 0.000 0.420 700 T N -1.610 112.869 114.554 -0.124 0.000 2.803 700 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 700 T C 1.644 176.168 174.700 -0.293 0.000 1.052 700 T CA 1.536 63.524 62.100 -0.186 0.000 1.136 700 T CB -0.106 68.575 68.868 -0.312 0.000 0.864 700 T HN 0.268 nan 8.240 nan 0.000 0.467 701 Q N 0.195 119.804 119.800 -0.319 0.000 2.280 701 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 701 Q C -0.456 175.442 176.000 -0.170 0.000 0.903 701 Q CA -0.287 55.326 55.803 -0.316 0.000 0.948 701 Q CB -0.658 27.877 28.738 -0.339 0.000 1.058 701 Q HN 0.787 nan 8.270 nan 0.000 0.493 702 H N -0.689 118.162 119.070 -0.366 0.000 2.557 702 H HA -0.127 4.429 4.556 -0.000 0.000 0.319 702 H C -0.758 174.198 175.328 -0.619 0.000 1.102 702 H CA 0.252 55.928 56.048 -0.620 0.000 1.126 702 H CB -1.328 28.304 29.762 -0.217 0.000 1.498 702 H HN 0.164 nan 8.280 nan 0.000 0.411 703 S N 0.652 116.082 115.700 -0.450 0.000 2.912 703 S HA 0.127 4.597 4.470 -0.000 0.000 0.184 703 S C 0.972 175.354 174.600 -0.364 0.000 1.390 703 S CA -0.657 57.366 58.200 -0.295 0.000 1.088 703 S CB -0.200 62.866 63.200 -0.223 0.000 1.284 703 S HN 0.284 nan 8.310 nan 0.000 0.502 704 F N 1.612 121.506 119.950 -0.094 0.000 2.120 704 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 704 F C 2.061 177.797 175.800 -0.106 0.000 1.095 704 F CA 1.118 59.060 58.000 -0.097 0.000 1.249 704 F CB -0.473 38.480 39.000 -0.077 0.000 0.995 704 F HN 0.286 nan 8.300 nan 0.000 0.480 705 D N 0.217 120.672 120.400 0.092 0.000 2.178 705 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 705 D C 2.016 178.312 176.300 -0.007 0.000 0.980 705 D CA 1.105 55.136 54.000 0.052 0.000 0.842 705 D CB -0.334 40.486 40.800 0.033 0.000 0.948 705 D HN 0.306 nan 8.370 nan 0.000 0.472 706 K N -0.039 120.234 120.400 -0.213 0.000 2.228 706 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 706 K C 2.157 178.487 176.600 -0.450 0.000 1.051 706 K CA 0.059 56.097 56.287 -0.415 0.000 0.960 706 K CB 0.132 32.094 32.500 -0.897 0.000 0.743 706 K HN 0.135 nan 8.250 nan 0.000 0.458 707 L N 0.632 121.601 121.223 -0.423 0.000 2.027 707 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 707 L C 2.192 178.782 176.870 -0.467 0.000 1.074 707 L CA 1.211 55.786 54.840 -0.441 0.000 0.745 707 L CB -0.188 41.690 42.059 -0.302 0.000 0.898 707 L HN 0.125 nan 8.230 nan 0.000 0.433 708 S N -0.246 115.407 115.700 -0.079 0.000 2.359 708 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 708 S C 1.715 176.409 174.600 0.156 0.000 1.035 708 S CA 1.667 59.974 58.200 0.178 0.000 1.018 708 S CB -0.506 62.887 63.200 0.322 0.000 0.876 708 S HN 0.438 nan 8.310 nan 0.000 0.448 709 F N 1.845 121.812 119.950 0.028 0.000 2.171 709 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 709 F C 1.883 177.596 175.800 -0.144 0.000 1.090 709 F CA 0.988 58.919 58.000 -0.115 0.000 1.293 709 F CB -0.168 38.808 39.000 -0.041 0.000 1.013 709 F HN 0.111 nan 8.300 nan 0.000 0.486 710 L N -0.449 120.714 121.223 -0.101 0.000 2.109 710 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 710 L C 2.184 178.990 176.870 -0.107 0.000 1.086 710 L CA 1.765 56.531 54.840 -0.123 0.000 0.760 710 L CB -1.399 40.663 42.059 0.006 0.000 0.910 710 L HN 0.288 nan 8.230 nan 0.000 0.437 711 Y N -1.121 119.144 120.300 -0.057 0.000 2.293 711 Y HA -0.293 4.257 4.550 -0.000 0.000 0.291 711 Y C 2.447 178.263 175.900 -0.140 0.000 1.137 711 Y CA 0.271 58.339 58.100 -0.054 0.000 1.202 711 Y CB -0.000 38.461 38.460 0.002 0.000 0.990 711 Y HN 0.172 nan 8.280 nan 0.000 0.537 712 L N 0.499 121.642 121.223 -0.133 0.000 1.976 712 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 712 L C 2.394 179.083 176.870 -0.302 0.000 1.071 712 L CA 1.865 56.520 54.840 -0.308 0.000 0.746 712 L CB -1.039 40.579 42.059 -0.735 0.000 0.890 712 L HN 0.152 nan 8.230 nan 0.000 0.432 713 V N -4.463 115.177 119.914 -0.457 0.000 2.913 713 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 713 V C 2.140 178.164 176.094 -0.117 0.000 1.098 713 V CA 2.017 64.128 62.300 -0.315 0.000 1.121 713 V CB -1.466 30.109 31.823 -0.413 0.000 0.714 713 V HN 0.575 nan 8.190 nan 0.000 0.487 714 T N 0.077 114.587 114.554 -0.073 0.000 3.081 714 T HA 0.331 4.681 4.350 -0.000 0.000 0.255 714 T C 1.408 176.118 174.700 0.017 0.000 1.113 714 T CA 1.099 63.211 62.100 0.020 0.000 1.082 714 T CB -0.421 68.498 68.868 0.085 0.000 0.939 714 T HN 1.270 nan 8.240 nan 0.000 0.506 715 G N 2.016 110.811 108.800 -0.008 0.000 2.147 715 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 715 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 715 G C -0.062 174.834 174.900 -0.006 0.000 1.005 715 G CA 0.143 45.238 45.100 -0.009 0.000 0.713 715 G HN 0.493 nan 8.290 nan 0.000 0.515 716 D N 0.702 121.108 120.400 0.009 0.000 2.563 716 D HA 0.321 4.961 4.640 -0.000 0.000 0.222 716 D C 1.864 178.120 176.300 -0.073 0.000 1.145 716 D CA 0.421 54.391 54.000 -0.050 0.000 1.001 716 D CB 0.706 41.445 40.800 -0.101 0.000 1.049 716 D HN 0.358 nan 8.370 nan 0.000 0.515 717 V N 3.725 123.611 119.914 -0.047 0.000 2.282 717 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 717 V C 1.919 177.977 176.094 -0.060 0.000 1.057 717 V CA 2.050 64.331 62.300 -0.032 0.000 1.032 717 V CB -0.355 31.455 31.823 -0.021 0.000 0.645 717 V HN 0.487 nan 8.190 nan 0.000 0.447 718 N N 0.782 119.429 118.700 -0.088 0.000 1.997 718 N HA -0.293 4.447 4.740 -0.000 0.000 0.198 718 N C 1.852 177.271 175.510 -0.152 0.000 1.063 718 N CA 2.696 55.684 53.050 -0.103 0.000 0.860 718 N CB -0.481 37.944 38.487 -0.104 0.000 1.063 718 N HN 0.500 nan 8.380 nan 0.000 0.424 719 K N 0.642 120.871 120.400 -0.286 0.000 2.228 719 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 719 K C 1.756 178.196 176.600 -0.267 0.000 1.045 719 K CA 0.435 56.459 56.287 -0.439 0.000 0.931 719 K CB -0.604 31.220 32.500 -1.126 0.000 0.727 719 K HN 0.212 nan 8.250 nan 0.000 0.458 720 L N 0.465 121.602 121.223 -0.143 0.000 2.265 720 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 720 L C 1.861 178.761 176.870 0.049 0.000 1.117 720 L CA 1.698 56.578 54.840 0.067 0.000 0.782 720 L CB -0.624 41.495 42.059 0.100 0.000 0.914 720 L HN 0.320 nan 8.230 nan 0.000 0.441 721 S N -1.869 113.826 115.700 -0.008 0.000 2.406 721 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 721 S C 1.933 176.521 174.600 -0.019 0.000 1.030 721 S CA 0.406 58.597 58.200 -0.015 0.000 0.958 721 S CB -0.372 62.811 63.200 -0.028 0.000 0.811 721 S HN 0.439 nan 8.310 nan 0.000 0.489 722 K N 0.694 121.082 120.400 -0.019 0.000 2.211 722 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 722 K C 1.953 178.562 176.600 0.015 0.000 1.047 722 K CA 1.287 57.569 56.287 -0.009 0.000 0.935 722 K CB -0.308 32.188 32.500 -0.007 0.000 0.728 722 K HN 0.341 nan 8.250 nan 0.000 0.452 723 M N 0.513 120.150 119.600 0.063 0.000 2.476 723 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 723 M C 2.065 178.349 176.300 -0.028 0.000 1.079 723 M CA 1.350 56.699 55.300 0.083 0.000 1.104 723 M CB -0.422 32.290 32.600 0.187 0.000 1.409 723 M HN 0.117 nan 8.290 nan 0.000 0.467 724 Q N 1.166 120.937 119.800 -0.047 0.000 2.096 724 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 724 Q C 1.571 177.493 176.000 -0.130 0.000 0.964 724 Q CA 1.457 57.198 55.803 -0.103 0.000 0.838 724 Q CB -0.070 28.616 28.738 -0.088 0.000 0.906 724 Q HN 0.429 nan 8.270 nan 0.000 0.444 725 N N -0.049 118.591 118.700 -0.101 0.000 2.381 725 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 725 N C 1.586 177.009 175.510 -0.145 0.000 1.025 725 N CA 1.144 54.129 53.050 -0.108 0.000 0.888 725 N CB 0.061 38.504 38.487 -0.074 0.000 0.965 725 N HN 0.379 nan 8.380 nan 0.000 0.438 726 I N 0.730 121.198 120.570 -0.170 0.000 2.400 726 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 726 I C 2.194 178.082 176.117 -0.381 0.000 1.109 726 I CA 0.409 61.540 61.300 -0.281 0.000 1.425 726 I CB -0.173 37.636 38.000 -0.318 0.000 1.094 726 I HN 0.005 nan 8.210 nan 0.000 0.425 727 A N -0.038 122.587 122.820 -0.325 0.000 2.067 727 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 727 A C 2.174 179.571 177.584 -0.312 0.000 1.158 727 A CA 1.278 53.121 52.037 -0.325 0.000 0.661 727 A CB -0.345 18.501 19.000 -0.257 0.000 0.801 727 A HN 0.417 nan 8.150 nan 0.000 0.452 728 Q N -0.658 118.976 119.800 -0.277 0.000 1.961 728 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 728 Q C 0.528 176.390 176.000 -0.230 0.000 0.977 728 Q CA 1.443 57.082 55.803 -0.273 0.000 0.830 728 Q CB -0.016 28.595 28.738 -0.212 0.000 0.896 728 Q HN 0.487 nan 8.270 nan 0.000 0.437 729 T N 1.429 115.870 114.554 -0.189 0.000 4.612 729 T HA 0.086 4.436 4.350 -0.000 0.000 0.226 729 T C 0.486 175.080 174.700 -0.176 0.000 0.789 729 T CA 0.450 62.459 62.100 -0.152 0.000 0.896 729 T CB -0.289 68.505 68.868 -0.124 0.000 1.419 729 T HN 0.245 nan 8.240 nan 0.000 0.898 730 R N 0.775 121.163 120.500 -0.188 0.000 2.289 730 R HA 0.004 4.344 4.340 -0.000 0.000 0.176 730 R C -0.723 175.488 176.300 -0.147 0.000 0.625 730 R CA -0.190 55.798 56.100 -0.186 0.000 0.896 730 R CB 0.347 30.470 30.300 -0.295 0.000 1.430 730 R HN 0.373 nan 8.270 nan 0.000 0.473 731 E N 1.973 122.077 120.200 -0.161 0.000 2.273 731 E HA -0.216 4.134 4.350 -0.000 0.000 0.177 731 E C -1.271 175.276 176.600 -0.088 0.000 1.511 731 E CA 1.133 57.463 56.400 -0.117 0.000 0.675 731 E CB -0.708 28.990 29.700 -0.004 0.000 1.094 731 E HN 0.274 nan 8.360 nan 0.000 0.348 732 D N 0.840 121.121 120.400 -0.198 0.000 2.429 732 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 732 D C 0.293 176.488 176.300 -0.174 0.000 1.257 732 D CA -0.493 53.443 54.000 -0.107 0.000 0.890 732 D CB -0.021 40.707 40.800 -0.120 0.000 1.267 732 D HN 0.022 nan 8.370 nan 0.000 0.521 733 F N 1.230 121.128 119.950 -0.087 0.000 2.202 733 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 733 F C 2.572 178.290 175.800 -0.137 0.000 1.082 733 F CA 1.579 59.515 58.000 -0.106 0.000 1.313 733 F CB -0.203 38.759 39.000 -0.063 0.000 1.024 733 F HN 0.464 nan 8.300 nan 0.000 0.495 734 G N -1.356 107.476 108.800 0.053 0.000 2.450 734 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 734 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 734 G C 1.839 176.659 174.900 -0.133 0.000 1.130 734 G CA 1.218 46.306 45.100 -0.020 0.000 0.760 734 G HN 0.369 nan 8.290 nan 0.000 0.557 735 S N 0.610 116.220 115.700 -0.150 0.000 2.371 735 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 735 S C 2.432 176.870 174.600 -0.270 0.000 1.036 735 S CA 1.160 59.246 58.200 -0.191 0.000 0.965 735 S CB -0.232 62.879 63.200 -0.149 0.000 0.845 735 S HN 0.559 nan 8.310 nan 0.000 0.475 736 M N 0.437 119.860 119.600 -0.296 0.000 2.346 736 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 736 M C 1.954 178.027 176.300 -0.377 0.000 1.064 736 M CA 1.345 56.454 55.300 -0.318 0.000 1.083 736 M CB -0.653 31.726 32.600 -0.368 0.000 1.399 736 M HN 0.203 nan 8.290 nan 0.000 0.435 737 L N 0.964 121.921 121.223 -0.444 0.000 2.127 737 L HA 0.046 4.386 4.340 -0.000 0.000 0.203 737 L C 2.252 178.464 176.870 -1.096 0.000 1.080 737 L CA 1.071 55.505 54.840 -0.676 0.000 0.768 737 L CB -0.622 41.092 42.059 -0.575 0.000 0.924 737 L HN 0.312 nan 8.230 nan 0.000 0.444 738 L N -0.113 120.598 121.223 -0.854 0.000 2.042 738 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 738 L C 1.941 178.307 176.870 -0.840 0.000 1.076 738 L CA 1.950 56.255 54.840 -0.891 0.000 0.749 738 L CB -0.881 40.889 42.059 -0.481 0.000 0.893 738 L HN 0.363 nan 8.230 nan 0.000 0.432 739 N N -1.345 117.053 118.700 -0.503 0.000 2.381 739 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 739 N C 1.597 176.994 175.510 -0.188 0.000 1.025 739 N CA 1.495 54.394 53.050 -0.251 0.000 0.888 739 N CB -0.231 38.185 38.487 -0.119 0.000 0.965 739 N HN 0.626 nan 8.380 nan 0.000 0.438 740 T N -2.178 112.188 114.554 -0.314 0.000 3.023 740 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 740 T C 1.383 176.099 174.700 0.027 0.000 1.093 740 T CA 0.525 62.532 62.100 -0.156 0.000 1.129 740 T CB -0.307 68.438 68.868 -0.206 0.000 0.899 740 T HN -0.018 nan 8.240 nan 0.000 0.491 741 F N 0.773 120.652 119.950 -0.118 0.000 2.259 741 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 741 F C 2.069 177.963 175.800 0.158 0.000 1.088 741 F CA -0.355 57.626 58.000 -0.032 0.000 1.358 741 F CB -1.046 37.881 39.000 -0.121 0.000 1.040 741 F HN 0.314 nan 8.300 nan 0.000 0.505 742 Y N -1.360 119.060 120.300 0.199 0.000 2.397 742 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 742 Y C 2.019 177.967 175.900 0.079 0.000 1.115 742 Y CA 0.085 58.259 58.100 0.124 0.000 1.208 742 Y CB -0.116 38.402 38.460 0.097 0.000 1.046 742 Y HN -0.069 nan 8.280 nan 0.000 0.552 743 N N 0.431 119.257 118.700 0.210 0.000 2.415 743 N HA -0.115 4.625 4.740 -0.000 0.000 0.176 743 N C 0.163 175.733 175.510 0.101 0.000 1.042 743 N CA 0.466 53.587 53.050 0.117 0.000 0.902 743 N CB -0.224 38.300 38.487 0.061 0.000 0.986 743 N HN 0.249 nan 8.380 nan 0.000 0.447 744 N N 0.022 118.801 118.700 0.131 0.000 2.735 744 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 744 N C -1.084 174.476 175.510 0.082 0.000 1.083 744 N CA 0.331 53.454 53.050 0.122 0.000 0.703 744 N CB -1.085 37.467 38.487 0.109 0.000 1.005 744 N HN 0.026 nan 8.380 nan 0.000 0.550 745 S N 0.416 116.152 115.700 0.061 0.000 3.170 745 S HA 0.198 4.668 4.470 -0.000 0.000 0.257 745 S C 1.578 176.201 174.600 0.038 0.000 1.284 745 S CA 0.139 58.360 58.200 0.036 0.000 0.973 745 S CB 0.342 63.548 63.200 0.010 0.000 1.330 745 S HN 0.381 nan 8.310 nan 0.000 0.493 746 T N 1.528 116.120 114.554 0.063 0.000 3.051 746 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 746 T C 1.670 176.418 174.700 0.079 0.000 1.127 746 T CA 0.542 62.691 62.100 0.081 0.000 1.107 746 T CB -0.164 68.761 68.868 0.096 0.000 0.898 746 T HN 0.595 nan 8.240 nan 0.000 0.517 747 K N 1.235 121.672 120.400 0.060 0.000 2.116 747 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 747 K C 2.061 178.698 176.600 0.062 0.000 1.052 747 K CA 0.632 56.960 56.287 0.068 0.000 0.952 747 K CB -0.299 32.227 32.500 0.044 0.000 0.729 747 K HN 0.307 nan 8.250 nan 0.000 0.446 748 E N 1.523 121.737 120.200 0.023 0.000 2.072 748 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 748 E C 2.216 178.795 176.600 -0.035 0.000 0.982 748 E CA 0.519 56.914 56.400 -0.009 0.000 0.803 748 E CB 0.015 29.690 29.700 -0.042 0.000 0.755 748 E HN 0.265 nan 8.360 nan 0.000 0.453 749 R N 0.774 121.241 120.500 -0.055 0.000 2.091 749 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 749 R C 2.532 178.780 176.300 -0.086 0.000 1.136 749 R CA 1.935 57.943 56.100 -0.154 0.000 0.959 749 R CB -0.127 30.115 30.300 -0.097 0.000 0.856 749 R HN 0.138 nan 8.270 nan 0.000 0.437 750 S N -0.541 115.225 115.700 0.110 0.000 2.368 750 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 750 S C 2.076 176.805 174.600 0.216 0.000 1.030 750 S CA 1.524 59.871 58.200 0.245 0.000 0.999 750 S CB -0.547 62.870 63.200 0.361 0.000 0.844 750 S HN 0.371 nan 8.310 nan 0.000 0.459 751 S N 1.638 117.461 115.700 0.206 0.000 2.368 751 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 751 S C 1.832 176.507 174.600 0.125 0.000 1.030 751 S CA 1.215 59.532 58.200 0.195 0.000 0.999 751 S CB -0.713 62.564 63.200 0.129 0.000 0.844 751 S HN 0.590 nan 8.310 nan 0.000 0.459 752 I N 0.117 120.708 120.570 0.035 0.000 2.226 752 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 752 I C 1.994 178.208 176.117 0.162 0.000 1.100 752 I CA 1.419 62.738 61.300 0.032 0.000 1.374 752 I CB -0.416 37.481 38.000 -0.171 0.000 1.057 752 I HN 0.335 nan 8.210 nan 0.000 0.413 753 F N 0.713 120.697 119.950 0.057 0.000 2.216 753 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 753 F C 2.554 178.304 175.800 -0.083 0.000 1.085 753 F CA 0.512 58.500 58.000 -0.020 0.000 1.326 753 F CB -0.244 38.711 39.000 -0.075 0.000 1.027 753 F HN 0.066 nan 8.300 nan 0.000 0.497 754 A N 0.791 123.674 122.820 0.104 0.000 1.827 754 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 754 A C 1.855 179.481 177.584 0.071 0.000 1.212 754 A CA 1.971 54.023 52.037 0.025 0.000 0.624 754 A CB -0.970 18.107 19.000 0.128 0.000 0.853 754 A HN 0.303 nan 8.150 nan 0.000 0.450 755 E N -0.167 120.123 120.200 0.150 0.000 2.209 755 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 755 E C 1.872 178.473 176.600 0.001 0.000 0.993 755 E CA 0.945 57.440 56.400 0.157 0.000 0.819 755 E CB -0.572 29.303 29.700 0.291 0.000 0.745 755 E HN 0.615 nan 8.360 nan 0.000 0.477 756 G N -0.199 108.601 108.800 0.000 0.000 2.501 756 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 756 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 756 G C 1.172 175.847 174.900 -0.376 0.000 1.114 756 G CA 0.667 45.450 45.100 -0.528 0.000 0.757 756 G HN 0.502 nan 8.290 nan 0.000 0.559 757 G N -1.550 107.147 108.800 -0.172 0.000 2.131 757 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.223 757 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.223 757 G C 0.312 175.148 174.900 -0.107 0.000 0.990 757 G CA 0.608 45.626 45.100 -0.136 0.000 0.671 757 G HN 1.195 nan 8.290 nan 0.000 0.521 758 S N -0.028 115.617 115.700 -0.091 0.000 2.259 758 S HA 0.539 5.009 4.470 -0.000 0.000 0.181 758 S C 1.371 175.862 174.600 -0.182 0.000 1.589 758 S CA -0.401 57.717 58.200 -0.137 0.000 1.234 758 S CB 0.296 63.383 63.200 -0.189 0.000 1.119 758 S HN 0.307 nan 8.310 nan 0.000 0.458 759 L N 5.150 126.276 121.223 -0.162 0.000 2.046 759 L HA 0.144 4.484 4.340 -0.000 0.000 0.208 759 L C -0.941 175.819 176.870 -0.184 0.000 1.077 759 L CA 1.665 56.378 54.840 -0.210 0.000 0.747 759 L CB -1.391 40.606 42.059 -0.103 0.000 0.896 759 L HN 0.416 nan 8.230 nan 0.000 0.432 760 P HA -0.189 nan 4.420 nan 0.000 0.216 760 P C 2.117 179.358 177.300 -0.098 0.000 1.153 760 P CA 1.435 64.489 63.100 -0.076 0.000 0.858 760 P CB 0.059 31.700 31.700 -0.097 0.000 0.789 761 L N -1.527 119.513 121.223 -0.306 0.000 2.109 761 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 761 L C 2.471 179.157 176.870 -0.307 0.000 1.086 761 L CA 1.223 55.749 54.840 -0.523 0.000 0.760 761 L CB -1.118 40.140 42.059 -1.336 0.000 0.910 761 L HN -0.064 nan 8.230 nan 0.000 0.437 762 A N -0.348 122.304 122.820 -0.279 0.000 1.908 762 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 762 A C 2.184 179.649 177.584 -0.197 0.000 1.181 762 A CA 1.877 53.713 52.037 -0.335 0.000 0.627 762 A CB -0.884 17.456 19.000 -1.099 0.000 0.818 762 A HN 0.489 nan 8.150 nan 0.000 0.445 763 Y N 0.510 120.678 120.300 -0.220 0.000 2.133 763 Y HA -0.039 4.511 4.550 -0.000 0.000 0.287 763 Y C 2.684 178.651 175.900 0.113 0.000 1.134 763 Y CA 1.267 59.449 58.100 0.135 0.000 1.133 763 Y CB -0.805 37.703 38.460 0.080 0.000 0.987 763 Y HN 0.300 nan 8.280 nan 0.000 0.502 764 A N -0.377 122.407 122.820 -0.061 0.000 1.958 764 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 764 A C 2.351 179.888 177.584 -0.078 0.000 1.178 764 A CA 2.414 54.380 52.037 -0.118 0.000 0.642 764 A CB -1.426 17.550 19.000 -0.041 0.000 0.816 764 A HN 0.389 nan 8.150 nan 0.000 0.453 765 V N -0.548 119.386 119.914 0.033 0.000 2.255 765 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 765 V C 3.075 179.213 176.094 0.073 0.000 1.038 765 V CA 1.850 64.217 62.300 0.111 0.000 1.008 765 V CB -1.283 30.685 31.823 0.241 0.000 0.645 765 V HN 0.631 nan 8.190 nan 0.000 0.449 766 A N -0.537 122.353 122.820 0.118 0.000 1.917 766 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 766 A C 2.331 179.895 177.584 -0.032 0.000 1.182 766 A CA 2.066 54.163 52.037 0.100 0.000 0.633 766 A CB -0.513 18.624 19.000 0.229 0.000 0.819 766 A HN 0.386 nan 8.150 nan 0.000 0.448 767 K N -0.442 119.844 120.400 -0.190 0.000 1.969 767 K HA -0.108 4.212 4.320 -0.000 0.000 0.216 767 K C 2.336 178.873 176.600 -0.105 0.000 1.048 767 K CA 1.525 57.665 56.287 -0.245 0.000 0.948 767 K CB -0.819 31.355 32.500 -0.543 0.000 0.726 767 K HN 0.395 nan 8.250 nan 0.000 0.442 768 A N 1.866 124.639 122.820 -0.079 0.000 1.986 768 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 768 A C 1.484 179.077 177.584 0.014 0.000 1.171 768 A CA 1.616 53.645 52.037 -0.013 0.000 0.640 768 A CB -0.382 18.625 19.000 0.012 0.000 0.811 768 A HN 0.383 nan 8.150 nan 0.000 0.451 769 N N -0.334 118.376 118.700 0.016 0.000 2.346 769 N HA 0.152 4.892 4.740 -0.000 0.000 0.225 769 N C 1.089 176.608 175.510 0.014 0.000 1.144 769 N CA 0.799 53.866 53.050 0.029 0.000 0.837 769 N CB 0.078 38.593 38.487 0.048 0.000 1.069 769 N HN 0.586 nan 8.380 nan 0.000 0.487 770 G N 1.632 110.433 108.800 0.001 0.000 2.225 770 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.272 770 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.272 770 G C 0.293 175.192 174.900 -0.002 0.000 0.996 770 G CA 0.701 45.800 45.100 -0.002 0.000 0.710 770 G HN 0.418 nan 8.290 nan 0.000 0.522 771 D N 0.643 121.043 120.400 0.000 0.000 2.885 771 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 771 D C 1.930 178.223 176.300 -0.012 0.000 1.129 771 D CA -0.109 53.890 54.000 -0.001 0.000 0.991 771 D CB -0.027 40.781 40.800 0.013 0.000 1.137 771 D HN 0.345 nan 8.370 nan 0.000 0.459 772 E N 0.703 120.899 120.200 -0.007 0.000 2.169 772 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 772 E C 1.802 178.399 176.600 -0.005 0.000 1.016 772 E CA 1.171 57.573 56.400 0.004 0.000 0.817 772 E CB -0.417 29.289 29.700 0.010 0.000 0.736 772 E HN 0.573 nan 8.360 nan 0.000 0.462 773 A N 1.712 124.516 122.820 -0.026 0.000 1.836 773 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 773 A C 2.485 180.010 177.584 -0.100 0.000 1.214 773 A CA 2.768 54.776 52.037 -0.048 0.000 0.636 773 A CB -1.123 17.847 19.000 -0.049 0.000 0.847 773 A HN 0.318 nan 8.150 nan 0.000 0.451 774 A N -0.760 121.961 122.820 -0.164 0.000 2.070 774 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 774 A C 2.418 179.694 177.584 -0.513 0.000 1.159 774 A CA 2.061 53.867 52.037 -0.385 0.000 0.656 774 A CB -0.994 17.755 19.000 -0.418 0.000 0.800 774 A HN 1.223 nan 8.150 nan 0.000 0.453 775 A N -0.324 122.416 122.820 -0.134 0.000 1.908 775 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 775 A C 2.452 180.211 177.584 0.292 0.000 1.181 775 A CA 2.169 54.319 52.037 0.189 0.000 0.627 775 A CB -0.839 18.242 19.000 0.136 0.000 0.818 775 A HN 0.471 nan 8.150 nan 0.000 0.445 776 S N -0.161 115.611 115.700 0.119 0.000 2.368 776 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 776 S C 2.300 176.921 174.600 0.035 0.000 1.029 776 S CA 0.995 59.252 58.200 0.094 0.000 0.988 776 S CB -0.487 62.741 63.200 0.047 0.000 0.838 776 S HN 0.813 nan 8.310 nan 0.000 0.462 777 A N 0.964 123.740 122.820 -0.073 0.000 1.986 777 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 777 A C 1.842 179.438 177.584 0.019 0.000 1.171 777 A CA 1.323 53.305 52.037 -0.093 0.000 0.640 777 A CB -0.915 17.955 19.000 -0.217 0.000 0.811 777 A HN 0.547 nan 8.150 nan 0.000 0.451 778 F N -1.242 118.760 119.950 0.088 0.000 2.098 778 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 778 F C 2.170 177.982 175.800 0.019 0.000 1.107 778 F CA 0.534 58.585 58.000 0.085 0.000 1.234 778 F CB -0.291 38.813 39.000 0.173 0.000 1.002 778 F HN 0.151 nan 8.300 nan 0.000 0.472 779 L N 0.829 122.164 121.223 0.187 0.000 2.013 779 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 779 L C 2.424 179.297 176.870 0.006 0.000 1.073 779 L CA 1.861 56.689 54.840 -0.021 0.000 0.753 779 L CB -0.992 41.002 42.059 -0.109 0.000 0.890 779 L HN 0.208 nan 8.230 nan 0.000 0.432 780 E N -0.665 119.553 120.200 0.032 0.000 2.021 780 E HA -0.350 4.000 4.350 -0.000 0.000 0.200 780 E C 2.145 178.764 176.600 0.032 0.000 1.015 780 E CA 1.810 58.223 56.400 0.021 0.000 0.824 780 E CB -0.390 29.321 29.700 0.020 0.000 0.762 780 E HN 0.601 nan 8.360 nan 0.000 0.454 781 Q N -0.336 119.503 119.800 0.064 0.000 2.376 781 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 781 Q C 1.487 177.520 176.000 0.054 0.000 0.986 781 Q CA 1.445 57.292 55.803 0.074 0.000 0.886 781 Q CB -0.122 28.695 28.738 0.133 0.000 0.927 781 Q HN 0.393 nan 8.270 nan 0.000 0.457 782 A N -0.328 122.517 122.820 0.041 0.000 2.348 782 A HA 0.080 4.400 4.320 -0.000 0.000 0.224 782 A C -0.119 177.456 177.584 -0.014 0.000 1.227 782 A CA 0.139 52.179 52.037 0.006 0.000 0.885 782 A CB 0.480 19.473 19.000 -0.012 0.000 0.933 782 A HN 0.411 nan 8.150 nan 0.000 0.506 783 E N -0.834 119.360 120.200 -0.011 0.000 2.476 783 E HA -0.139 4.211 4.350 -0.000 0.000 0.251 783 E C -0.495 176.085 176.600 -0.034 0.000 1.130 783 E CA 0.879 57.268 56.400 -0.018 0.000 0.736 783 E CB -2.654 27.037 29.700 -0.014 0.000 1.298 783 E HN 0.326 nan 8.360 nan 0.000 0.400 784 V N 1.117 121.000 119.914 -0.052 0.000 2.427 784 V HA 0.087 4.207 4.120 -0.000 0.000 0.286 784 V C 1.855 177.906 176.094 -0.072 0.000 1.034 784 V CA -0.141 62.113 62.300 -0.077 0.000 0.893 784 V CB 1.768 33.513 31.823 -0.130 0.000 0.982 784 V HN 0.144 nan 8.190 nan 0.000 0.452 785 D N 2.686 123.051 120.400 -0.059 0.000 2.244 785 D HA -0.246 4.394 4.640 -0.000 0.000 0.197 785 D C 1.247 177.520 176.300 -0.045 0.000 1.006 785 D CA 2.090 56.063 54.000 -0.044 0.000 0.888 785 D CB 0.278 41.056 40.800 -0.037 0.000 0.912 785 D HN 0.912 nan 8.370 nan 0.000 0.452 786 E N -2.234 117.923 120.200 -0.072 0.000 3.916 786 E HA -0.264 4.086 4.350 -0.000 0.000 0.331 786 E C 0.873 177.459 176.600 -0.023 0.000 0.729 786 E CA 1.363 57.728 56.400 -0.059 0.000 1.222 786 E CB -1.063 28.620 29.700 -0.028 0.000 1.633 786 E HN 0.549 nan 8.360 nan 0.000 0.437 787 Q N -1.114 118.673 119.800 -0.023 0.000 2.126 787 Q HA 0.134 4.474 4.340 -0.000 0.000 0.233 787 Q C 0.149 176.145 176.000 -0.007 0.000 0.788 787 Q CA 0.027 55.827 55.803 -0.005 0.000 0.968 787 Q CB 0.781 29.518 28.738 -0.002 0.000 1.163 787 Q HN 0.097 nan 8.270 nan 0.000 0.471 788 D N 0.973 121.360 120.400 -0.021 0.000 2.369 788 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 788 D C 0.093 176.381 176.300 -0.020 0.000 1.077 788 D CA 0.178 54.167 54.000 -0.018 0.000 0.842 788 D CB 1.156 41.941 40.800 -0.025 0.000 0.947 788 D HN -0.045 nan 8.370 nan 0.000 0.509 789 V N 2.463 122.362 119.914 -0.024 0.000 2.359 789 V HA -0.000 4.120 4.120 -0.000 0.000 0.248 789 V C 0.620 176.738 176.094 0.040 0.000 1.091 789 V CA 0.331 62.623 62.300 -0.012 0.000 1.103 789 V CB -0.428 31.370 31.823 -0.043 0.000 1.176 789 V HN -0.005 nan 8.190 nan 0.000 0.488 790 T N 7.101 121.672 114.554 0.028 0.000 2.978 790 T HA 0.268 4.618 4.350 -0.000 0.000 0.278 790 T C 0.218 174.947 174.700 0.049 0.000 0.945 790 T CA -0.335 61.785 62.100 0.033 0.000 1.070 790 T CB -0.307 68.571 68.868 0.017 0.000 0.948 790 T HN 0.178 nan 8.240 nan 0.000 0.617 791 L N 4.501 125.765 121.223 0.068 0.000 2.474 791 L HA 0.350 4.690 4.340 -0.000 0.000 0.259 791 L C -1.500 175.393 176.870 0.038 0.000 1.232 791 L CA -1.645 53.235 54.840 0.067 0.000 0.821 791 L CB -0.695 41.408 42.059 0.073 0.000 1.108 791 L HN 0.344 nan 8.230 nan 0.000 0.495 792 P HA 0.169 nan 4.420 nan 0.000 0.274 792 P C 0.057 177.367 177.300 0.017 0.000 1.256 792 P CA -0.476 62.634 63.100 0.016 0.000 0.795 792 P CB 0.473 32.178 31.700 0.008 0.000 1.038 793 D N -0.668 119.739 120.400 0.012 0.000 2.133 793 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 793 D C 0.424 176.733 176.300 0.016 0.000 0.997 793 D CA 1.644 55.652 54.000 0.013 0.000 0.840 793 D CB 0.154 40.959 40.800 0.009 0.000 0.947 793 D HN 0.391 nan 8.370 nan 0.000 0.452 794 Q N -0.838 118.970 119.800 0.014 0.000 2.423 794 Q HA 0.597 4.937 4.340 -0.000 0.000 0.278 794 Q C -0.024 175.987 176.000 0.020 0.000 1.097 794 Q CA -0.389 55.425 55.803 0.019 0.000 0.809 794 Q CB 2.898 31.648 28.738 0.019 0.000 1.391 794 Q HN 0.047 nan 8.270 nan 0.000 0.428 795 M N 0.149 119.767 119.600 0.030 0.000 2.812 795 M HA 0.609 5.089 4.480 -0.000 0.000 0.285 795 M C -1.132 175.209 176.300 0.068 0.000 1.216 795 M CA -0.756 54.566 55.300 0.036 0.000 0.749 795 M CB 2.200 34.816 32.600 0.026 0.000 1.756 795 M HN 0.406 nan 8.290 nan 0.000 0.439 796 D N -0.330 120.126 120.400 0.094 0.000 2.720 796 D HA 0.459 5.099 4.640 -0.000 0.000 0.239 796 D C -1.535 174.857 176.300 0.152 0.000 1.218 796 D CA -0.309 53.787 54.000 0.160 0.000 0.748 796 D CB 1.912 42.906 40.800 0.322 0.000 1.387 796 D HN 0.702 nan 8.370 nan 0.000 0.438 797 A N 0.516 123.408 122.820 0.119 0.000 2.272 797 A HA 0.471 4.791 4.320 -0.000 0.000 0.275 797 A C 0.385 178.053 177.584 0.139 0.000 1.096 797 A CA -0.194 51.895 52.037 0.088 0.000 0.822 797 A CB 0.779 19.798 19.000 0.033 0.000 1.088 797 A HN 0.253 nan 8.150 nan 0.000 0.495 798 S N 0.671 116.442 115.700 0.119 0.000 3.530 798 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 798 S C 0.187 174.830 174.600 0.071 0.000 1.280 798 S CA -0.574 57.723 58.200 0.162 0.000 0.946 798 S CB -1.089 62.197 63.200 0.142 0.000 1.501 798 S HN 0.585 nan 8.310 nan 0.000 0.498 799 N N 2.741 121.403 118.700 -0.062 0.000 2.171 799 N HA 0.124 4.864 4.740 -0.000 0.000 0.212 799 N C 0.085 175.400 175.510 -0.324 0.000 1.184 799 N CA 0.120 53.027 53.050 -0.238 0.000 0.888 799 N CB 0.179 38.449 38.487 -0.362 0.000 1.038 799 N HN 0.529 nan 8.380 nan 0.000 0.517 800 F N 0.799 120.762 119.950 0.021 0.000 2.811 800 F HA 0.155 4.682 4.527 -0.000 0.000 0.301 800 F C 1.084 176.898 175.800 0.024 0.000 1.151 800 F CA -0.059 57.952 58.000 0.019 0.000 1.412 800 F CB -0.038 38.971 39.000 0.015 0.000 1.113 800 F HN -0.270 nan 8.300 nan 0.000 0.579 801 V N 2.610 122.621 119.914 0.162 0.000 2.508 801 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 801 V C 0.449 176.588 176.094 0.074 0.000 1.041 801 V CA -0.750 61.622 62.300 0.120 0.000 1.016 801 V CB 0.394 32.287 31.823 0.117 0.000 0.984 801 V HN 0.070 nan 8.190 nan 0.000 0.478 802 Q N 4.680 124.521 119.800 0.069 0.000 2.474 802 Q HA 0.278 4.618 4.340 -0.000 0.000 0.256 802 Q C -0.054 175.967 176.000 0.034 0.000 1.048 802 Q CA 0.417 56.247 55.803 0.044 0.000 0.922 802 Q CB 0.630 29.391 28.738 0.039 0.000 1.288 802 Q HN 0.607 nan 8.270 nan 0.000 0.484 803 R N 0.923 121.435 120.500 0.021 0.000 2.854 803 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 803 R C -2.207 174.098 176.300 0.008 0.000 0.996 803 R CA -1.903 54.206 56.100 0.014 0.000 0.961 803 R CB 0.530 30.835 30.300 0.009 0.000 1.182 803 R HN 0.363 nan 8.270 nan 0.000 0.479 804 P HA 0.006 nan 4.420 nan 0.000 0.266 804 P C 0.304 177.603 177.300 -0.002 0.000 1.215 804 P CA -0.030 63.069 63.100 -0.002 0.000 0.763 804 P CB 0.721 32.417 31.700 -0.005 0.000 0.806 805 V N 4.260 124.174 119.914 -0.001 0.000 2.878 805 V HA -0.043 4.077 4.120 -0.000 0.000 0.250 805 V C 1.395 177.485 176.094 -0.008 0.000 1.075 805 V CA 0.687 62.986 62.300 -0.002 0.000 1.096 805 V CB -0.753 31.072 31.823 0.003 0.000 0.724 805 V HN 0.512 nan 8.190 nan 0.000 0.467 806 I N -1.219 119.345 120.570 -0.010 0.000 3.276 806 I HA 0.316 4.486 4.170 -0.000 0.000 0.306 806 I C 1.502 177.608 176.117 -0.018 0.000 1.060 806 I CA 0.386 61.675 61.300 -0.018 0.000 1.133 806 I CB 1.054 39.040 38.000 -0.023 0.000 1.473 806 I HN 0.124 nan 8.210 nan 0.000 0.649 807 S N 0.839 116.525 115.700 -0.023 0.000 2.655 807 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 807 S C 0.606 175.192 174.600 -0.024 0.000 1.044 807 S CA -0.266 57.921 58.200 -0.022 0.000 0.910 807 S CB -0.302 62.885 63.200 -0.022 0.000 0.833 807 S HN 0.658 nan 8.310 nan 0.000 0.581 808 K N 2.524 122.908 120.400 -0.027 0.000 2.130 808 K HA 0.549 4.869 4.320 -0.000 0.000 0.268 808 K C -2.951 173.634 176.600 -0.025 0.000 0.983 808 K CA -2.247 54.023 56.287 -0.027 0.000 0.893 808 K CB 0.802 33.285 32.500 -0.029 0.000 1.066 808 K HN 0.139 nan 8.250 nan 0.000 0.450 809 P HA -0.064 nan 4.420 nan 0.000 0.267 809 P C -0.975 176.324 177.300 -0.003 0.000 1.200 809 P CA -0.401 62.696 63.100 -0.006 0.000 0.772 809 P CB 0.380 32.078 31.700 -0.002 0.000 0.855 810 L N 3.185 124.413 121.223 0.008 0.000 2.282 810 L HA 0.127 4.467 4.340 -0.000 0.000 0.287 810 L C 1.099 177.995 176.870 0.043 0.000 1.075 810 L CA 0.559 55.400 54.840 0.001 0.000 0.839 810 L CB -0.428 41.627 42.059 -0.006 0.000 1.219 810 L HN 0.364 nan 8.230 nan 0.000 0.434 811 E N 3.025 123.245 120.200 0.034 0.000 2.152 811 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 811 E C -0.075 176.570 176.600 0.074 0.000 0.983 811 E CA 0.882 57.318 56.400 0.060 0.000 0.818 811 E CB 0.357 30.084 29.700 0.045 0.000 0.758 811 E HN 0.548 nan 8.360 nan 0.000 0.467 812 K N -0.245 120.192 120.400 0.060 0.000 2.477 812 K HA 0.192 4.512 4.320 -0.000 0.000 0.255 812 K C -1.274 175.390 176.600 0.105 0.000 0.952 812 K CA -0.725 55.618 56.287 0.094 0.000 0.826 812 K CB 2.163 34.701 32.500 0.063 0.000 1.331 812 K HN -0.028 nan 8.250 nan 0.000 0.437 813 W N 3.838 125.145 121.300 0.012 0.000 2.316 813 W HA 0.279 4.939 4.660 -0.000 0.000 0.321 813 W C -2.374 174.149 176.519 0.008 0.000 1.203 813 W CA -1.964 55.388 57.345 0.010 0.000 1.214 813 W CB 0.821 30.288 29.460 0.012 0.000 1.169 813 W HN 0.324 nan 8.180 nan 0.000 0.561 814 P HA 0.035 nan 4.420 nan 0.000 0.260 814 P C -0.765 176.581 177.300 0.078 0.000 1.185 814 P CA 0.804 63.795 63.100 -0.181 0.000 0.763 814 P CB 0.280 31.772 31.700 -0.347 0.000 0.776 815 L N 3.240 124.505 121.223 0.070 0.000 2.354 815 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 815 L C 0.477 177.378 176.870 0.051 0.000 1.008 815 L CA -1.307 53.590 54.840 0.095 0.000 0.819 815 L CB 1.870 43.987 42.059 0.096 0.000 1.339 815 L HN 0.140 nan 8.230 nan 0.000 0.420 816 K N 1.205 121.635 120.400 0.050 0.000 2.168 816 K HA 0.077 4.397 4.320 -0.000 0.000 0.258 816 K C 0.993 177.607 176.600 0.023 0.000 1.010 816 K CA -0.179 56.126 56.287 0.031 0.000 0.929 816 K CB 0.947 33.465 32.500 0.031 0.000 0.998 816 K HN 0.696 nan 8.250 nan 0.000 0.479 817 E N 0.955 121.163 120.200 0.014 0.000 2.085 817 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 817 E C 0.713 177.318 176.600 0.008 0.000 0.994 817 E CA 0.963 57.368 56.400 0.008 0.000 0.801 817 E CB -0.177 29.526 29.700 0.004 0.000 0.743 817 E HN 0.538 nan 8.360 nan 0.000 0.453 818 A N 0.000 122.825 122.820 0.009 0.000 2.254 818 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 818 A CA 0.000 52.041 52.037 0.006 0.000 0.836 818 A CB 0.000 19.006 19.000 0.010 0.000 0.831 818 A HN 0.000 nan 8.150 nan 0.000 0.486