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 1bmt_1_B DATA FIRST_RESID 651 DATA SEQUENCE QAEWRSWEVN KRLEYSLVKG ITEFIEQDTE EARQQATRPI EVIEGPLMDG DATA SEQUENCE MNVVGDLFGE GKMFLPQVVK SARVMKQAVA YLEPFIEASK EQGKTNGKMV DATA SEQUENCE IATVKGDVHD IGKNIVGVVL QCNNYEIVDL GVMVPAEKIL RTAKEVNADL DATA SEQUENCE IGLSGLITPS LDEMVNVAKE MERQGFTIPL LIGGATTSKA HTAVKIEQNY DATA SEQUENCE SGPTVYVQNA SRTVGVVAAL LSDTQRDDFV ARTRKEYETV RIQHGR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 651 Q C 0.000 175.867 176.000 -0.222 0.000 1.003 651 Q CA 0.000 55.670 55.803 -0.221 0.000 1.022 651 Q CB 0.000 28.542 28.738 -0.327 0.000 1.108 652 A N 1.431 124.113 122.820 -0.229 0.000 2.498 652 A HA 0.083 4.402 4.320 -0.001 0.000 0.239 652 A C 1.179 178.567 177.584 -0.327 0.000 1.068 652 A CA 0.745 52.678 52.037 -0.173 0.000 0.766 652 A CB 0.137 19.122 19.000 -0.025 0.000 1.003 652 A HN 0.927 nan 8.150 nan 0.000 0.497 653 E N 2.690 122.765 120.200 -0.208 0.000 2.136 653 E HA -0.305 4.044 4.350 -0.001 0.000 0.202 653 E C 1.586 177.793 176.600 -0.655 0.000 1.019 653 E CA 1.891 58.151 56.400 -0.235 0.000 0.819 653 E CB -0.571 29.136 29.700 0.011 0.000 0.739 653 E HN 0.953 nan 8.360 nan 0.000 0.458 654 W N 1.877 122.521 121.300 -1.093 0.000 2.321 654 W HA -0.126 4.534 4.660 -0.001 0.000 0.306 654 W C 1.350 176.955 176.519 -1.523 0.000 1.217 654 W CA 0.975 56.898 57.345 -2.368 0.000 1.257 654 W CB -0.607 27.536 29.460 -2.195 0.000 1.145 654 W HN -0.074 nan 8.180 nan 0.000 0.509 655 R N 1.341 120.646 120.500 -1.992 0.000 2.421 655 R HA -0.055 4.284 4.340 -0.001 0.000 0.208 655 R C 1.307 177.021 176.300 -0.977 0.000 1.103 655 R CA 1.179 56.201 56.100 -1.796 0.000 1.065 655 R CB -0.350 29.137 30.300 -1.355 0.000 0.839 655 R HN 0.258 nan 8.270 nan 0.000 0.480 656 S N -1.489 113.759 115.700 -0.755 0.000 2.632 656 S HA 0.097 4.566 4.470 -0.001 0.000 0.237 656 S C 0.199 174.749 174.600 -0.084 0.000 1.037 656 S CA -0.646 57.344 58.200 -0.350 0.000 1.009 656 S CB 0.348 63.417 63.200 -0.219 0.000 0.974 656 S HN 0.192 nan 8.310 nan 0.000 0.544 657 W N 3.451 124.645 121.300 -0.177 0.000 1.673 657 W HA 0.338 4.997 4.660 -0.001 0.000 0.369 657 W C 0.676 177.156 176.519 -0.064 0.000 1.661 657 W CA -1.329 55.972 57.345 -0.073 0.000 1.821 657 W CB -0.567 28.896 29.460 0.005 0.000 1.427 657 W HN 0.100 nan 8.180 nan 0.000 0.755 658 E N 0.313 120.662 120.200 0.249 0.000 2.354 658 E HA 0.078 4.427 4.350 -0.001 0.000 0.269 658 E C 0.983 177.669 176.600 0.143 0.000 1.036 658 E CA -0.345 56.133 56.400 0.130 0.000 0.876 658 E CB 1.630 31.384 29.700 0.090 0.000 1.009 658 E HN 0.226 nan 8.360 nan 0.000 0.416 659 V N 3.937 123.900 119.914 0.082 0.000 2.277 659 V HA -0.369 3.750 4.120 -0.001 0.000 0.253 659 V C 1.510 177.686 176.094 0.135 0.000 1.067 659 V CA 2.414 64.764 62.300 0.084 0.000 1.047 659 V CB -0.316 31.533 31.823 0.044 0.000 0.649 659 V HN 0.658 nan 8.190 nan 0.000 0.447 660 N N -0.032 118.738 118.700 0.117 0.000 2.120 660 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 660 N C 1.863 177.474 175.510 0.169 0.000 1.024 660 N CA 1.782 54.904 53.050 0.121 0.000 0.852 660 N CB -0.406 38.131 38.487 0.083 0.000 1.003 660 N HN 0.581 nan 8.380 nan 0.000 0.424 661 K N 0.772 121.292 120.400 0.199 0.000 2.288 661 K HA 0.036 4.355 4.320 -0.001 0.000 0.201 661 K C 1.658 178.549 176.600 0.486 0.000 1.048 661 K CA 0.578 57.028 56.287 0.272 0.000 0.956 661 K CB 0.218 32.840 32.500 0.203 0.000 0.746 661 K HN 0.140 nan 8.250 nan 0.000 0.461 662 R N -0.006 120.781 120.500 0.478 0.000 2.119 662 R HA -0.049 4.290 4.340 -0.001 0.000 0.222 662 R C 2.101 178.728 176.300 0.545 0.000 1.088 662 R CA 0.458 56.962 56.100 0.674 0.000 0.984 662 R CB -0.170 30.391 30.300 0.435 0.000 0.884 662 R HN 0.074 nan 8.270 nan 0.000 0.447 663 L N 1.551 122.976 121.223 0.336 0.000 1.976 663 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 663 L C 2.486 179.478 176.870 0.202 0.000 1.071 663 L CA 1.766 56.748 54.840 0.237 0.000 0.746 663 L CB -1.002 41.155 42.059 0.163 0.000 0.890 663 L HN 0.214 nan 8.230 nan 0.000 0.432 664 E N -1.329 118.989 120.200 0.198 0.000 2.070 664 E HA -0.329 4.020 4.350 -0.001 0.000 0.197 664 E C 2.352 179.036 176.600 0.141 0.000 1.004 664 E CA 1.877 58.366 56.400 0.148 0.000 0.805 664 E CB -0.334 29.454 29.700 0.146 0.000 0.744 664 E HN 0.500 nan 8.360 nan 0.000 0.451 665 Y N 1.417 121.777 120.300 0.101 0.000 2.070 665 Y HA -0.266 4.283 4.550 -0.001 0.000 0.280 665 Y C 2.692 178.481 175.900 -0.185 0.000 1.148 665 Y CA 2.351 60.448 58.100 -0.005 0.000 1.125 665 Y CB -0.603 37.885 38.460 0.048 0.000 0.975 665 Y HN 0.013 nan 8.280 nan 0.000 0.492 666 S N 0.746 116.441 115.700 -0.008 0.000 2.372 666 S HA -0.282 4.187 4.470 -0.001 0.000 0.227 666 S C 2.033 176.576 174.600 -0.095 0.000 1.044 666 S CA 1.882 60.032 58.200 -0.083 0.000 1.050 666 S CB -0.823 62.429 63.200 0.088 0.000 0.901 666 S HN 0.461 nan 8.310 nan 0.000 0.447 667 L N 0.801 122.002 121.223 -0.036 0.000 1.970 667 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 667 L C 2.449 179.266 176.870 -0.089 0.000 1.071 667 L CA 1.141 55.959 54.840 -0.038 0.000 0.751 667 L CB -0.825 41.234 42.059 -0.001 0.000 0.889 667 L HN 0.182 nan 8.230 nan 0.000 0.432 668 V N -0.149 119.690 119.914 -0.126 0.000 2.252 668 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 668 V C 2.448 178.416 176.094 -0.210 0.000 1.056 668 V CA 1.765 63.970 62.300 -0.159 0.000 1.022 668 V CB -0.569 31.142 31.823 -0.186 0.000 0.641 668 V HN 0.424 nan 8.190 nan 0.000 0.445 669 K N -0.123 120.072 120.400 -0.343 0.000 2.366 669 K HA 0.127 4.446 4.320 -0.001 0.000 0.198 669 K C 1.478 177.965 176.600 -0.188 0.000 1.044 669 K CA 0.883 56.971 56.287 -0.332 0.000 0.973 669 K CB -0.437 31.716 32.500 -0.578 0.000 0.767 669 K HN 0.650 nan 8.250 nan 0.000 0.475 670 G N 2.358 111.072 108.800 -0.143 0.000 2.225 670 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 670 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 670 G C -0.072 174.783 174.900 -0.075 0.000 1.060 670 G CA -0.088 44.962 45.100 -0.083 0.000 0.833 670 G HN 0.286 nan 8.290 nan 0.000 0.498 671 I N 1.347 121.866 120.570 -0.085 0.000 2.301 671 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 671 I C 1.676 177.770 176.117 -0.039 0.000 1.046 671 I CA 0.212 61.476 61.300 -0.060 0.000 1.282 671 I CB 1.297 39.269 38.000 -0.047 0.000 1.409 671 I HN 0.278 nan 8.210 nan 0.000 0.484 672 T N -0.062 114.453 114.554 -0.065 0.000 3.086 672 T HA 0.055 4.404 4.350 -0.001 0.000 0.250 672 T C 1.239 175.863 174.700 -0.127 0.000 1.074 672 T CA -0.007 62.055 62.100 -0.064 0.000 0.988 672 T CB 0.073 68.908 68.868 -0.055 0.000 0.988 672 T HN 0.620 nan 8.240 nan 0.000 0.530 673 E N 0.088 120.140 120.200 -0.248 0.000 2.150 673 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 673 E C 0.241 176.450 176.600 -0.651 0.000 0.985 673 E CA 0.908 56.990 56.400 -0.530 0.000 0.814 673 E CB 0.008 29.218 29.700 -0.817 0.000 0.752 673 E HN 0.658 nan 8.360 nan 0.000 0.466 674 F N -0.996 119.015 119.950 0.103 0.000 2.688 674 F HA 0.186 4.712 4.527 -0.001 0.000 0.310 674 F C 1.232 177.067 175.800 0.058 0.000 1.098 674 F CA -0.548 57.505 58.000 0.089 0.000 1.228 674 F CB 0.161 39.263 39.000 0.169 0.000 1.042 674 F HN 0.013 nan 8.300 nan 0.000 0.557 675 I N 1.242 121.893 120.570 0.135 0.000 2.151 675 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 675 I C 2.329 178.431 176.117 -0.025 0.000 1.080 675 I CA 1.802 63.148 61.300 0.077 0.000 1.339 675 I CB -0.321 37.703 38.000 0.041 0.000 1.039 675 I HN 0.098 nan 8.210 nan 0.000 0.409 676 E N 0.332 120.455 120.200 -0.129 0.000 2.017 676 E HA -0.324 4.025 4.350 -0.001 0.000 0.193 676 E C 2.023 178.396 176.600 -0.378 0.000 0.997 676 E CA 1.797 57.947 56.400 -0.416 0.000 0.804 676 E CB -1.005 28.445 29.700 -0.416 0.000 0.757 676 E HN 0.802 nan 8.360 nan 0.000 0.448 677 Q N 0.963 120.671 119.800 -0.154 0.000 2.364 677 Q HA -0.151 4.188 4.340 -0.001 0.000 0.209 677 Q C 1.197 177.176 176.000 -0.035 0.000 0.977 677 Q CA 1.595 57.352 55.803 -0.077 0.000 0.885 677 Q CB 0.056 28.800 28.738 0.010 0.000 0.941 677 Q HN 0.074 nan 8.270 nan 0.000 0.464 678 D N 0.408 120.814 120.400 0.010 0.000 2.201 678 D HA -0.034 4.606 4.640 -0.001 0.000 0.209 678 D C 1.634 177.957 176.300 0.038 0.000 0.961 678 D CA 1.546 55.575 54.000 0.049 0.000 0.861 678 D CB -0.098 40.789 40.800 0.145 0.000 0.997 678 D HN 0.256 nan 8.370 nan 0.000 0.486 679 T N 0.722 115.286 114.554 0.018 0.000 2.708 679 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 679 T C 1.733 176.492 174.700 0.098 0.000 1.037 679 T CA 1.548 63.691 62.100 0.072 0.000 1.146 679 T CB -0.145 68.798 68.868 0.125 0.000 0.865 679 T HN 0.115 nan 8.240 nan 0.000 0.435 680 E N 1.533 121.783 120.200 0.083 0.000 2.058 680 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 680 E C 2.087 178.698 176.600 0.017 0.000 0.997 680 E CA 1.669 58.145 56.400 0.126 0.000 0.801 680 E CB -0.281 29.471 29.700 0.087 0.000 0.746 680 E HN 0.568 nan 8.360 nan 0.000 0.450 681 E N -0.752 119.452 120.200 0.006 0.000 2.077 681 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 681 E C 1.950 178.553 176.600 0.006 0.000 0.989 681 E CA 1.020 57.419 56.400 -0.002 0.000 0.800 681 E CB -0.240 29.455 29.700 -0.008 0.000 0.746 681 E HN 0.410 nan 8.360 nan 0.000 0.452 682 A N 1.271 124.104 122.820 0.022 0.000 1.930 682 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 682 A C 2.087 179.678 177.584 0.011 0.000 1.175 682 A CA 0.950 53.003 52.037 0.028 0.000 0.627 682 A CB -0.380 18.650 19.000 0.050 0.000 0.815 682 A HN 0.057 nan 8.150 nan 0.000 0.443 683 R N 0.070 120.567 120.500 -0.006 0.000 2.083 683 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 683 R C 2.088 178.357 176.300 -0.052 0.000 1.137 683 R CA 2.106 58.172 56.100 -0.057 0.000 0.951 683 R CB -0.528 29.670 30.300 -0.170 0.000 0.851 683 R HN 0.729 nan 8.270 nan 0.000 0.434 684 Q N -0.247 119.526 119.800 -0.045 0.000 2.291 684 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 684 Q C 1.985 177.981 176.000 -0.007 0.000 0.976 684 Q CA 1.174 56.962 55.803 -0.026 0.000 0.875 684 Q CB 0.100 28.827 28.738 -0.019 0.000 0.927 684 Q HN 0.524 nan 8.270 nan 0.000 0.450 685 Q N -0.398 119.401 119.800 -0.002 0.000 2.354 685 Q HA 0.154 4.493 4.340 -0.001 0.000 0.203 685 Q C 0.261 176.266 176.000 0.009 0.000 0.933 685 Q CA 0.203 56.010 55.803 0.006 0.000 0.901 685 Q CB 0.464 29.208 28.738 0.010 0.000 1.007 685 Q HN 0.149 nan 8.270 nan 0.000 0.495 686 A N 0.538 123.363 122.820 0.009 0.000 2.304 686 A HA 0.281 4.600 4.320 -0.001 0.000 0.301 686 A C 0.905 178.498 177.584 0.014 0.000 1.132 686 A CA -0.420 51.624 52.037 0.013 0.000 0.819 686 A CB 0.778 19.788 19.000 0.016 0.000 1.094 686 A HN 0.100 nan 8.150 nan 0.000 0.492 687 T N 1.114 115.677 114.554 0.017 0.000 2.867 687 T HA 0.005 4.354 4.350 -0.001 0.000 0.268 687 T C 0.824 175.537 174.700 0.023 0.000 1.057 687 T CA 1.350 63.461 62.100 0.019 0.000 1.136 687 T CB -0.127 68.752 68.868 0.018 0.000 0.874 687 T HN 0.637 nan 8.240 nan 0.000 0.466 688 R N 0.061 120.575 120.500 0.023 0.000 2.621 688 R HA 0.294 4.633 4.340 -0.001 0.000 0.284 688 R C -2.335 173.983 176.300 0.029 0.000 0.998 688 R CA -2.118 53.999 56.100 0.028 0.000 0.895 688 R CB 2.092 32.409 30.300 0.027 0.000 1.195 688 R HN -0.129 nan 8.270 nan 0.000 0.450 689 P HA -0.216 nan 4.420 nan 0.000 0.216 689 P C 1.195 178.517 177.300 0.038 0.000 1.157 689 P CA 0.979 64.102 63.100 0.039 0.000 0.880 689 P CB 0.156 31.895 31.700 0.066 0.000 0.791 690 I N 0.261 120.852 120.570 0.036 0.000 2.315 690 I HA -0.268 3.902 4.170 -0.001 0.000 0.251 690 I C 1.792 177.926 176.117 0.028 0.000 1.125 690 I CA 1.639 62.957 61.300 0.030 0.000 1.392 690 I CB -0.856 37.158 38.000 0.023 0.000 1.065 690 I HN 0.004 nan 8.210 nan 0.000 0.424 691 E N -0.238 119.978 120.200 0.027 0.000 2.085 691 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 691 E C 2.362 178.981 176.600 0.031 0.000 0.994 691 E CA 1.963 58.379 56.400 0.026 0.000 0.801 691 E CB -0.515 29.200 29.700 0.024 0.000 0.743 691 E HN 0.589 nan 8.360 nan 0.000 0.453 692 V N 0.271 120.206 119.914 0.034 0.000 2.407 692 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 692 V C 2.020 178.142 176.094 0.046 0.000 1.055 692 V CA 1.436 63.762 62.300 0.042 0.000 1.049 692 V CB -0.475 31.376 31.823 0.047 0.000 0.662 692 V HN 0.204 nan 8.190 nan 0.000 0.455 693 I N 0.494 121.091 120.570 0.045 0.000 2.142 693 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 693 I C 2.658 178.796 176.117 0.035 0.000 1.078 693 I CA 2.366 63.692 61.300 0.043 0.000 1.343 693 I CB -0.468 37.556 38.000 0.040 0.000 1.046 693 I HN 0.380 nan 8.210 nan 0.000 0.405 694 E N 0.393 120.610 120.200 0.029 0.000 2.502 694 E HA 0.031 4.380 4.350 -0.001 0.000 0.194 694 E C 1.326 177.942 176.600 0.026 0.000 1.062 694 E CA 0.247 56.661 56.400 0.024 0.000 0.867 694 E CB 0.224 29.935 29.700 0.018 0.000 0.888 694 E HN 0.572 nan 8.360 nan 0.000 0.510 695 G N 1.371 110.190 108.800 0.032 0.000 2.930 695 G HA2 0.045 4.005 3.960 -0.001 0.000 0.209 695 G HA3 0.045 4.005 3.960 -0.001 0.000 0.209 695 G C -1.536 173.387 174.900 0.039 0.000 2.018 695 G CA -0.281 44.838 45.100 0.033 0.000 0.751 695 G HN -0.078 nan 8.290 nan 0.000 0.770 696 P HA -0.119 nan 4.420 nan 0.000 0.212 696 P C 2.090 179.424 177.300 0.057 0.000 1.174 696 P CA 1.097 64.233 63.100 0.059 0.000 0.934 696 P CB -0.081 31.662 31.700 0.070 0.000 0.791 697 L N -2.194 119.064 121.223 0.057 0.000 2.010 697 L HA -0.230 4.109 4.340 -0.001 0.000 0.219 697 L C 2.619 179.512 176.870 0.039 0.000 1.077 697 L CA 2.092 56.963 54.840 0.052 0.000 0.773 697 L CB -1.680 40.411 42.059 0.053 0.000 0.892 697 L HN -0.010 nan 8.230 nan 0.000 0.436 698 M N -0.758 118.862 119.600 0.034 0.000 2.086 698 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 698 M C 1.799 178.112 176.300 0.023 0.000 1.067 698 M CA 1.633 56.948 55.300 0.025 0.000 1.116 698 M CB -0.398 32.215 32.600 0.022 0.000 1.348 698 M HN 0.215 nan 8.290 nan 0.000 0.407 699 D N -0.342 120.074 120.400 0.028 0.000 2.116 699 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 699 D C 1.975 178.291 176.300 0.025 0.000 0.998 699 D CA 1.757 55.773 54.000 0.026 0.000 0.836 699 D CB -1.052 39.767 40.800 0.032 0.000 0.951 699 D HN 0.547 nan 8.370 nan 0.000 0.449 700 G N 0.303 109.123 108.800 0.034 0.000 2.469 700 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.219 700 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.219 700 G C 1.579 176.487 174.900 0.013 0.000 1.150 700 G CA 0.982 46.100 45.100 0.030 0.000 0.763 700 G HN 0.155 nan 8.290 nan 0.000 0.561 701 M N 0.631 120.238 119.600 0.012 0.000 2.319 701 M HA 0.122 4.602 4.480 -0.001 0.000 0.265 701 M C 2.090 178.388 176.300 -0.004 0.000 1.068 701 M CA 0.625 55.926 55.300 0.001 0.000 1.118 701 M CB -0.223 32.379 32.600 0.004 0.000 1.395 701 M HN 0.099 nan 8.290 nan 0.000 0.435 702 N N -0.449 118.252 118.700 0.003 0.000 2.080 702 N HA -0.105 4.634 4.740 -0.001 0.000 0.189 702 N C 1.711 177.223 175.510 0.002 0.000 1.036 702 N CA 1.635 54.686 53.050 0.001 0.000 0.846 702 N CB -0.645 37.845 38.487 0.006 0.000 1.015 702 N HN 0.201 nan 8.380 nan 0.000 0.423 703 V N 1.033 120.950 119.914 0.004 0.000 2.287 703 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 703 V C 2.509 178.603 176.094 0.001 0.000 1.053 703 V CA 1.241 63.541 62.300 0.001 0.000 1.027 703 V CB -0.693 31.130 31.823 -0.001 0.000 0.646 703 V HN 0.056 nan 8.190 nan 0.000 0.447 704 V N 0.914 120.826 119.914 -0.004 0.000 2.252 704 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 704 V C 2.666 178.776 176.094 0.026 0.000 1.056 704 V CA 2.453 64.754 62.300 0.000 0.000 1.022 704 V CB -1.552 30.262 31.823 -0.014 0.000 0.641 704 V HN 0.627 nan 8.190 nan 0.000 0.445 705 G N -0.201 108.600 108.800 0.003 0.000 2.631 705 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.219 705 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.219 705 G C 1.252 176.199 174.900 0.079 0.000 1.214 705 G CA 1.348 46.451 45.100 0.005 0.000 0.785 705 G HN 0.527 nan 8.290 nan 0.000 0.596 706 D N 0.388 120.816 120.400 0.047 0.000 2.103 706 D HA -0.111 4.528 4.640 -0.001 0.000 0.190 706 D C 2.613 178.938 176.300 0.041 0.000 0.997 706 D CA 0.838 54.863 54.000 0.042 0.000 0.833 706 D CB -0.506 40.302 40.800 0.014 0.000 0.961 706 D HN 0.132 nan 8.370 nan 0.000 0.447 707 L N 0.220 121.456 121.223 0.022 0.000 2.043 707 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 707 L C 2.293 179.146 176.870 -0.028 0.000 1.075 707 L CA 1.175 56.001 54.840 -0.023 0.000 0.752 707 L CB -1.119 40.916 42.059 -0.039 0.000 0.891 707 L HN 0.044 nan 8.230 nan 0.000 0.432 708 F N 0.334 120.218 119.950 -0.109 0.000 2.102 708 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 708 F C 2.313 178.060 175.800 -0.088 0.000 1.105 708 F CA 1.672 59.606 58.000 -0.111 0.000 1.239 708 F CB -0.839 38.130 39.000 -0.052 0.000 0.991 708 F HN 0.085 nan 8.300 nan 0.000 0.474 709 G N -0.336 108.607 108.800 0.238 0.000 2.442 709 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.219 709 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 709 G C 1.303 176.180 174.900 -0.040 0.000 1.141 709 G CA 0.927 46.098 45.100 0.118 0.000 0.763 709 G HN 0.527 nan 8.290 nan 0.000 0.554 710 E N 0.202 120.363 120.200 -0.065 0.000 2.445 710 E HA 0.280 4.629 4.350 -0.001 0.000 0.189 710 E C 1.659 178.163 176.600 -0.159 0.000 1.069 710 E CA 0.089 56.436 56.400 -0.089 0.000 0.871 710 E CB -0.025 29.635 29.700 -0.066 0.000 0.991 710 E HN 0.381 nan 8.360 nan 0.000 0.481 711 G N 2.372 111.013 108.800 -0.265 0.000 2.187 711 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.261 711 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.261 711 G C 0.836 175.429 174.900 -0.513 0.000 1.000 711 G CA 0.660 45.521 45.100 -0.399 0.000 0.718 711 G HN 0.279 nan 8.290 nan 0.000 0.519 712 K N -1.121 119.050 120.400 -0.382 0.000 2.444 712 K HA 0.365 4.685 4.320 -0.001 0.000 0.193 712 K C 0.973 177.304 176.600 -0.449 0.000 1.024 712 K CA 0.394 56.477 56.287 -0.340 0.000 1.077 712 K CB 0.271 32.663 32.500 -0.178 0.000 0.833 712 K HN 0.467 nan 8.250 nan 0.000 0.517 713 M N -0.031 119.208 119.600 -0.603 0.000 2.531 713 M HA 0.350 4.829 4.480 -0.001 0.000 0.286 713 M C -1.513 174.364 176.300 -0.705 0.000 1.232 713 M CA -0.717 54.294 55.300 -0.481 0.000 0.877 713 M CB 2.011 34.540 32.600 -0.118 0.000 1.726 713 M HN -0.225 nan 8.290 nan 0.000 0.463 714 F N 0.268 120.228 119.950 0.016 0.000 2.618 714 F HA 0.421 4.947 4.527 -0.001 0.000 0.332 714 F C 0.701 176.622 175.800 0.203 0.000 1.061 714 F CA -0.697 57.307 58.000 0.008 0.000 0.974 714 F CB 0.753 39.740 39.000 -0.022 0.000 1.310 714 F HN 0.478 nan 8.300 nan 0.000 0.491 715 L N 2.534 124.046 121.223 0.482 0.000 1.990 715 L HA -0.093 4.246 4.340 -0.001 0.000 0.213 715 L C -1.033 175.965 176.870 0.213 0.000 1.072 715 L CA 2.217 57.295 54.840 0.396 0.000 0.755 715 L CB -1.191 41.050 42.059 0.303 0.000 0.889 715 L HN 0.428 nan 8.230 nan 0.000 0.432 716 P HA -0.179 nan 4.420 nan 0.000 0.223 716 P C 1.028 178.382 177.300 0.090 0.000 1.144 716 P CA 1.334 64.493 63.100 0.098 0.000 0.783 716 P CB 0.005 31.749 31.700 0.075 0.000 0.771 717 Q N -1.466 118.413 119.800 0.131 0.000 2.226 717 Q HA 0.006 4.345 4.340 -0.001 0.000 0.199 717 Q C 2.108 178.145 176.000 0.062 0.000 0.945 717 Q CA 0.510 56.365 55.803 0.086 0.000 0.861 717 Q CB -0.920 27.877 28.738 0.098 0.000 0.953 717 Q HN 0.053 nan 8.270 nan 0.000 0.490 718 V N 0.726 120.701 119.914 0.101 0.000 2.490 718 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 718 V C 2.063 178.155 176.094 -0.004 0.000 1.061 718 V CA 1.300 63.620 62.300 0.034 0.000 1.064 718 V CB -0.006 31.803 31.823 -0.023 0.000 0.670 718 V HN 0.249 nan 8.190 nan 0.000 0.461 719 V N -0.317 119.605 119.914 0.014 0.000 2.490 719 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 719 V C 2.487 178.575 176.094 -0.010 0.000 1.061 719 V CA 2.441 64.736 62.300 -0.008 0.000 1.064 719 V CB -0.402 31.422 31.823 0.001 0.000 0.670 719 V HN 0.591 nan 8.190 nan 0.000 0.461 720 K N -0.676 119.723 120.400 -0.002 0.000 2.167 720 K HA -0.046 4.273 4.320 -0.001 0.000 0.203 720 K C 2.288 178.876 176.600 -0.020 0.000 1.052 720 K CA 1.336 57.616 56.287 -0.012 0.000 0.956 720 K CB -0.141 32.352 32.500 -0.012 0.000 0.735 720 K HN 0.421 nan 8.250 nan 0.000 0.451 721 S N 1.151 116.838 115.700 -0.021 0.000 2.383 721 S HA -0.133 4.336 4.470 -0.001 0.000 0.227 721 S C 2.110 176.699 174.600 -0.019 0.000 1.026 721 S CA 1.208 59.392 58.200 -0.026 0.000 0.981 721 S CB -0.138 63.045 63.200 -0.027 0.000 0.818 721 S HN 0.405 nan 8.310 nan 0.000 0.472 722 A N 2.794 125.601 122.820 -0.022 0.000 1.898 722 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 722 A C 2.136 179.713 177.584 -0.011 0.000 1.181 722 A CA 1.615 53.641 52.037 -0.020 0.000 0.620 722 A CB -0.617 18.361 19.000 -0.036 0.000 0.819 722 A HN 0.646 nan 8.150 nan 0.000 0.442 723 R N -0.434 120.058 120.500 -0.013 0.000 2.096 723 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 723 R C 1.661 177.960 176.300 -0.000 0.000 1.127 723 R CA 1.779 57.875 56.100 -0.007 0.000 0.968 723 R CB -1.043 29.250 30.300 -0.011 0.000 0.861 723 R HN 0.212 nan 8.270 nan 0.000 0.440 724 V N 1.693 121.605 119.914 -0.003 0.000 2.295 724 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 724 V C 2.566 178.673 176.094 0.022 0.000 1.049 724 V CA 2.078 64.381 62.300 0.006 0.000 1.024 724 V CB -0.562 31.260 31.823 -0.002 0.000 0.648 724 V HN 0.361 nan 8.190 nan 0.000 0.447 725 M N 0.522 120.134 119.600 0.018 0.000 2.065 725 M HA -0.206 4.274 4.480 -0.001 0.000 0.259 725 M C 2.097 178.419 176.300 0.036 0.000 1.069 725 M CA 1.935 57.252 55.300 0.029 0.000 1.110 725 M CB -0.756 31.855 32.600 0.019 0.000 1.328 725 M HN 0.126 nan 8.290 nan 0.000 0.405 726 K N -0.530 119.886 120.400 0.026 0.000 2.059 726 K HA -0.292 4.027 4.320 -0.001 0.000 0.212 726 K C 2.254 178.882 176.600 0.047 0.000 1.050 726 K CA 2.342 58.647 56.287 0.030 0.000 0.927 726 K CB -0.459 32.050 32.500 0.016 0.000 0.714 726 K HN 0.614 nan 8.250 nan 0.000 0.447 727 Q N 0.047 119.873 119.800 0.044 0.000 2.124 727 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 727 Q C 1.964 178.019 176.000 0.091 0.000 0.977 727 Q CA 1.407 57.244 55.803 0.057 0.000 0.850 727 Q CB -0.035 28.723 28.738 0.032 0.000 0.901 727 Q HN 0.366 nan 8.270 nan 0.000 0.429 728 A N -0.354 122.517 122.820 0.085 0.000 1.855 728 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 728 A C 2.189 179.866 177.584 0.155 0.000 1.191 728 A CA 1.545 53.653 52.037 0.117 0.000 0.613 728 A CB -0.827 18.228 19.000 0.092 0.000 0.829 728 A HN 0.286 nan 8.150 nan 0.000 0.442 729 V N 0.135 120.115 119.914 0.110 0.000 2.287 729 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 729 V C 3.064 179.229 176.094 0.118 0.000 1.053 729 V CA 2.017 64.377 62.300 0.100 0.000 1.027 729 V CB -1.455 30.407 31.823 0.066 0.000 0.646 729 V HN 0.624 nan 8.190 nan 0.000 0.447 730 A N -0.694 122.198 122.820 0.119 0.000 1.917 730 A HA -0.317 4.002 4.320 -0.001 0.000 0.219 730 A C 2.185 179.877 177.584 0.181 0.000 1.182 730 A CA 2.406 54.516 52.037 0.122 0.000 0.633 730 A CB -0.851 18.213 19.000 0.108 0.000 0.819 730 A HN 0.653 nan 8.150 nan 0.000 0.448 731 Y N 0.500 120.858 120.300 0.096 0.000 2.145 731 Y HA -0.170 4.379 4.550 -0.001 0.000 0.286 731 Y C 1.994 178.043 175.900 0.249 0.000 1.145 731 Y CA 1.822 60.011 58.100 0.148 0.000 1.148 731 Y CB -0.439 38.085 38.460 0.106 0.000 0.981 731 Y HN 0.226 nan 8.280 nan 0.000 0.507 732 L N -0.092 121.212 121.223 0.135 0.000 2.046 732 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 732 L C 2.388 179.333 176.870 0.125 0.000 1.077 732 L CA 1.654 56.553 54.840 0.100 0.000 0.747 732 L CB -0.718 41.400 42.059 0.098 0.000 0.896 732 L HN 0.244 nan 8.230 nan 0.000 0.432 733 E N -0.138 120.109 120.200 0.079 0.000 2.200 733 E HA -0.270 4.079 4.350 -0.001 0.000 0.211 733 E C -0.703 175.884 176.600 -0.022 0.000 1.048 733 E CA 2.111 58.532 56.400 0.034 0.000 0.851 733 E CB -0.827 28.892 29.700 0.032 0.000 0.747 733 E HN 0.529 nan 8.360 nan 0.000 0.462 734 P HA -0.084 nan 4.420 nan 0.000 0.222 734 P C 1.028 178.133 177.300 -0.325 0.000 1.157 734 P CA 0.939 63.904 63.100 -0.226 0.000 0.816 734 P CB -0.138 31.371 31.700 -0.318 0.000 0.813 735 F N 0.003 119.874 119.950 -0.132 0.000 2.307 735 F HA -0.119 4.408 4.527 -0.001 0.000 0.301 735 F C 2.435 178.197 175.800 -0.064 0.000 1.076 735 F CA 1.067 59.000 58.000 -0.112 0.000 1.383 735 F CB -0.962 37.944 39.000 -0.156 0.000 1.055 735 F HN -0.170 nan 8.300 nan 0.000 0.526 736 I N -0.675 119.921 120.570 0.042 0.000 2.270 736 I HA -0.162 4.008 4.170 -0.001 0.000 0.239 736 I C 2.207 178.320 176.117 -0.007 0.000 1.080 736 I CA 0.973 62.291 61.300 0.030 0.000 1.383 736 I CB -0.392 37.627 38.000 0.032 0.000 1.097 736 I HN -0.114 nan 8.210 nan 0.000 0.420 737 E N 1.096 121.276 120.200 -0.034 0.000 2.396 737 E HA -0.150 4.199 4.350 -0.001 0.000 0.200 737 E C 1.887 178.454 176.600 -0.055 0.000 1.023 737 E CA 0.960 57.336 56.400 -0.040 0.000 0.857 737 E CB -0.096 29.575 29.700 -0.048 0.000 0.775 737 E HN 0.453 nan 8.360 nan 0.000 0.525 738 A N -0.528 122.244 122.820 -0.080 0.000 2.123 738 A HA 0.068 4.387 4.320 -0.001 0.000 0.214 738 A C 1.043 178.604 177.584 -0.038 0.000 1.152 738 A CA 0.302 52.291 52.037 -0.080 0.000 0.728 738 A CB 0.314 19.239 19.000 -0.125 0.000 0.814 738 A HN 0.065 nan 8.150 nan 0.000 0.464 739 S N 0.809 116.497 115.700 -0.020 0.000 2.543 739 S HA 0.483 4.952 4.470 -0.001 0.000 0.299 739 S C -0.209 174.392 174.600 0.001 0.000 1.125 739 S CA -0.438 57.762 58.200 -0.001 0.000 1.098 739 S CB -0.094 63.115 63.200 0.016 0.000 1.063 739 S HN 0.439 nan 8.310 nan 0.000 0.493 740 K N 2.529 122.927 120.400 -0.004 0.000 2.173 740 K HA 0.003 4.322 4.320 -0.001 0.000 0.323 740 K C -1.521 175.072 176.600 -0.012 0.000 1.727 740 K CA -0.117 56.167 56.287 -0.004 0.000 0.943 740 K CB 0.335 32.834 32.500 -0.002 0.000 1.403 740 K HN 0.394 nan 8.250 nan 0.000 0.432 741 E N 2.563 122.756 120.200 -0.011 0.000 2.319 741 E HA 0.107 4.456 4.350 -0.001 0.000 0.268 741 E C 0.321 176.911 176.600 -0.017 0.000 1.050 741 E CA 0.632 57.024 56.400 -0.014 0.000 0.878 741 E CB 1.288 30.981 29.700 -0.011 0.000 1.066 741 E HN 0.623 nan 8.360 nan 0.000 0.406 742 Q N 1.308 121.097 119.800 -0.018 0.000 1.890 742 Q HA -0.305 4.034 4.340 -0.001 0.000 0.435 742 Q C 0.515 176.499 176.000 -0.027 0.000 0.839 742 Q CA 1.403 57.193 55.803 -0.021 0.000 0.778 742 Q CB -2.000 26.726 28.738 -0.020 0.000 3.954 742 Q HN 1.061 nan 8.270 nan 0.000 0.790 743 G N -0.102 108.679 108.800 -0.032 0.000 2.881 743 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.681 743 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.681 743 G C -0.213 174.657 174.900 -0.051 0.000 1.567 743 G CA 0.462 45.535 45.100 -0.046 0.000 1.013 743 G HN 0.786 nan 8.290 nan 0.000 0.580 744 K N -0.973 119.386 120.400 -0.067 0.000 4.643 744 K HA 0.631 4.950 4.320 -0.001 0.000 0.226 744 K C 0.299 176.842 176.600 -0.096 0.000 1.147 744 K CA 0.442 56.690 56.287 -0.066 0.000 1.941 744 K CB 0.924 33.390 32.500 -0.057 0.000 2.803 744 K HN 0.860 nan 8.250 nan 0.000 0.590 745 T N 0.612 115.098 114.554 -0.115 0.000 2.886 745 T HA 0.362 4.711 4.350 -0.001 0.000 0.292 745 T C -0.290 174.272 174.700 -0.230 0.000 1.012 745 T CA -0.759 61.242 62.100 -0.165 0.000 0.982 745 T CB 1.121 69.933 68.868 -0.094 0.000 1.018 745 T HN 0.355 nan 8.240 nan 0.000 0.451 746 N N 2.357 120.792 118.700 -0.442 0.000 2.368 746 N HA 0.288 5.028 4.740 -0.001 0.000 0.178 746 N C 0.825 176.168 175.510 -0.280 0.000 1.076 746 N CA 0.468 53.240 53.050 -0.464 0.000 0.889 746 N CB 1.011 38.988 38.487 -0.849 0.000 1.040 746 N HN 0.830 nan 8.380 nan 0.000 0.463 747 G N -0.357 108.320 108.800 -0.204 0.000 2.529 747 G HA2 0.436 4.395 3.960 -0.001 0.000 0.238 747 G HA3 0.436 4.395 3.960 -0.001 0.000 0.238 747 G C -1.721 173.262 174.900 0.138 0.000 1.207 747 G CA -0.425 44.728 45.100 0.088 0.000 0.928 747 G HN 0.029 nan 8.290 nan 0.000 0.495 748 K N -0.683 119.821 120.400 0.175 0.000 2.583 748 K HA 0.549 4.868 4.320 -0.001 0.000 0.260 748 K C -1.899 174.753 176.600 0.088 0.000 0.931 748 K CA -0.596 55.763 56.287 0.119 0.000 0.849 748 K CB 1.922 34.465 32.500 0.071 0.000 1.347 748 K HN 0.750 nan 8.250 nan 0.000 0.425 749 M N 4.649 124.284 119.600 0.058 0.000 2.378 749 M HA 0.360 4.839 4.480 -0.001 0.000 0.289 749 M C -1.861 174.443 176.300 0.008 0.000 1.136 749 M CA -0.863 54.447 55.300 0.018 0.000 0.917 749 M CB 2.101 34.688 32.600 -0.021 0.000 1.669 749 M HN 0.376 nan 8.290 nan 0.000 0.461 750 V N 6.981 126.892 119.914 -0.004 0.000 2.328 750 V HA 0.591 4.710 4.120 -0.001 0.000 0.278 750 V C -1.194 174.884 176.094 -0.027 0.000 1.021 750 V CA -0.329 61.965 62.300 -0.010 0.000 0.838 750 V CB 1.061 32.879 31.823 -0.009 0.000 0.999 750 V HN 0.878 nan 8.190 nan 0.000 0.447 751 I N 6.460 127.016 120.570 -0.023 0.000 2.648 751 I HA 0.941 5.110 4.170 -0.001 0.000 0.304 751 I C -0.108 175.995 176.117 -0.023 0.000 1.009 751 I CA -0.171 61.111 61.300 -0.029 0.000 1.114 751 I CB 1.867 39.850 38.000 -0.029 0.000 1.293 751 I HN 0.890 nan 8.210 nan 0.000 0.449 752 A N 3.521 126.326 122.820 -0.025 0.000 2.582 752 A HA 0.501 4.820 4.320 -0.001 0.000 0.297 752 A C -0.838 176.737 177.584 -0.015 0.000 1.059 752 A CA -0.534 51.492 52.037 -0.019 0.000 0.705 752 A CB 1.092 20.078 19.000 -0.023 0.000 1.279 752 A HN 0.544 nan 8.150 nan 0.000 0.404 753 T N 1.989 116.540 114.554 -0.005 0.000 2.779 753 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 753 T C 0.813 175.513 174.700 -0.001 0.000 0.938 753 T CA 0.024 62.126 62.100 0.003 0.000 1.119 753 T CB 0.691 69.570 68.868 0.018 0.000 0.891 753 T HN 0.714 nan 8.240 nan 0.000 0.526 754 V N 3.645 123.556 119.914 -0.004 0.000 3.524 754 V HA 0.003 4.122 4.120 -0.001 0.000 0.303 754 V C 1.099 177.193 176.094 -0.000 0.000 1.130 754 V CA 0.014 62.310 62.300 -0.008 0.000 1.225 754 V CB 0.488 32.304 31.823 -0.011 0.000 1.056 754 V HN 0.783 nan 8.190 nan 0.000 0.495 755 K N 1.732 122.130 120.400 -0.003 0.000 2.448 755 K HA 0.266 4.585 4.320 -0.001 0.000 0.278 755 K C 1.020 177.625 176.600 0.007 0.000 1.009 755 K CA 0.829 57.117 56.287 0.002 0.000 0.995 755 K CB 0.035 32.535 32.500 -0.001 0.000 0.917 755 K HN 1.081 nan 8.250 nan 0.000 0.481 756 G N 2.894 111.700 108.800 0.011 0.000 2.225 756 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.254 756 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.254 756 G C -0.179 174.739 174.900 0.031 0.000 0.988 756 G CA 0.314 45.424 45.100 0.017 0.000 0.625 756 G HN 0.721 nan 8.290 nan 0.000 0.527 757 D N -0.193 120.230 120.400 0.038 0.000 2.217 757 D HA 0.586 5.225 4.640 -0.001 0.000 0.243 757 D C 0.664 177.002 176.300 0.063 0.000 1.054 757 D CA -0.057 53.990 54.000 0.079 0.000 0.838 757 D CB 1.864 42.706 40.800 0.070 0.000 1.162 757 D HN 0.159 nan 8.370 nan 0.000 0.472 758 V N 4.063 124.013 119.914 0.059 0.000 3.528 758 V HA 0.072 4.192 4.120 -0.001 0.000 0.294 758 V C -0.152 175.902 176.094 -0.066 0.000 1.404 758 V CA 0.125 62.406 62.300 -0.031 0.000 1.065 758 V CB -0.470 31.300 31.823 -0.088 0.000 0.904 758 V HN 0.509 nan 8.190 nan 0.000 0.435 759 H N 1.768 120.819 119.070 -0.032 0.000 2.848 759 H HA 0.323 4.878 4.556 -0.001 0.000 0.341 759 H C 0.665 175.977 175.328 -0.028 0.000 1.060 759 H CA 0.959 56.986 56.048 -0.036 0.000 1.444 759 H CB 0.824 30.559 29.762 -0.045 0.000 1.446 759 H HN 0.478 nan 8.280 nan 0.000 0.583 760 D N 1.864 122.307 120.400 0.071 0.000 2.368 760 D HA -0.049 4.590 4.640 -0.001 0.000 0.305 760 D C 1.333 177.650 176.300 0.028 0.000 1.143 760 D CA -0.133 53.890 54.000 0.038 0.000 0.847 760 D CB -0.613 40.195 40.800 0.013 0.000 1.357 760 D HN 0.492 nan 8.370 nan 0.000 0.526 761 I N 1.330 121.919 120.570 0.032 0.000 2.290 761 I HA -0.212 3.957 4.170 -0.001 0.000 0.253 761 I C 2.232 178.362 176.117 0.022 0.000 1.112 761 I CA 2.067 63.382 61.300 0.024 0.000 1.377 761 I CB -0.102 37.914 38.000 0.026 0.000 1.060 761 I HN 0.277 nan 8.210 nan 0.000 0.428 762 G N -0.052 108.761 108.800 0.022 0.000 2.510 762 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.212 762 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.212 762 G C 1.623 176.524 174.900 0.002 0.000 1.151 762 G CA 0.132 45.238 45.100 0.010 0.000 0.817 762 G HN 0.267 nan 8.290 nan 0.000 0.534 763 K N 0.675 121.078 120.400 0.005 0.000 2.218 763 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 763 K C 1.982 178.580 176.600 -0.004 0.000 1.046 763 K CA 1.470 57.755 56.287 -0.003 0.000 0.933 763 K CB -0.099 32.402 32.500 0.002 0.000 0.728 763 K HN 0.170 nan 8.250 nan 0.000 0.454 764 N N 0.854 119.556 118.700 0.003 0.000 2.173 764 N HA -0.066 4.673 4.740 -0.001 0.000 0.184 764 N C 1.923 177.436 175.510 0.004 0.000 1.025 764 N CA 1.123 54.176 53.050 0.004 0.000 0.852 764 N CB -0.228 38.265 38.487 0.010 0.000 0.998 764 N HN 0.206 nan 8.380 nan 0.000 0.427 765 I N 0.487 121.060 120.570 0.005 0.000 2.208 765 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 765 I C 2.313 178.426 176.117 -0.006 0.000 1.097 765 I CA 0.828 62.132 61.300 0.006 0.000 1.363 765 I CB -0.262 37.744 38.000 0.009 0.000 1.051 765 I HN -0.043 nan 8.210 nan 0.000 0.413 766 V N 0.994 120.898 119.914 -0.017 0.000 2.490 766 V HA -0.171 3.949 4.120 -0.001 0.000 0.250 766 V C 2.255 178.327 176.094 -0.036 0.000 1.061 766 V CA 2.271 64.550 62.300 -0.035 0.000 1.064 766 V CB -0.717 31.078 31.823 -0.047 0.000 0.670 766 V HN 0.514 nan 8.190 nan 0.000 0.461 767 G N -0.779 108.007 108.800 -0.022 0.000 2.404 767 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 767 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 767 G C 1.680 176.578 174.900 -0.004 0.000 1.174 767 G CA 1.084 46.175 45.100 -0.016 0.000 0.780 767 G HN 0.402 nan 8.290 nan 0.000 0.537 768 V N 0.335 120.250 119.914 0.002 0.000 2.407 768 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 768 V C 3.025 179.127 176.094 0.012 0.000 1.055 768 V CA 1.414 63.720 62.300 0.010 0.000 1.049 768 V CB -0.085 31.747 31.823 0.014 0.000 0.662 768 V HN 0.236 nan 8.190 nan 0.000 0.455 769 V N -0.737 119.179 119.914 0.003 0.000 2.270 769 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 769 V C 2.329 178.426 176.094 0.005 0.000 1.043 769 V CA 1.738 64.040 62.300 0.002 0.000 1.014 769 V CB -0.503 31.312 31.823 -0.013 0.000 0.645 769 V HN 0.397 nan 8.190 nan 0.000 0.447 770 L N -0.414 120.791 121.223 -0.029 0.000 2.127 770 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 770 L C 2.448 179.378 176.870 0.101 0.000 1.089 770 L CA 1.710 56.519 54.840 -0.053 0.000 0.757 770 L CB -0.973 40.979 42.059 -0.179 0.000 0.899 770 L HN 0.390 nan 8.230 nan 0.000 0.434 771 Q N -1.391 118.449 119.800 0.067 0.000 1.967 771 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 771 Q C 2.331 178.378 176.000 0.080 0.000 0.985 771 Q CA 2.150 58.001 55.803 0.080 0.000 0.839 771 Q CB -0.477 28.286 28.738 0.041 0.000 0.906 771 Q HN 0.716 nan 8.270 nan 0.000 0.423 772 C N 0.752 120.084 119.300 0.054 0.000 2.479 772 C HA 0.048 4.507 4.460 -0.001 0.000 0.292 772 C C 1.249 176.276 174.990 0.063 0.000 1.497 772 C CA 0.078 59.121 59.018 0.042 0.000 1.714 772 C CB -1.351 26.404 27.740 0.025 0.000 1.610 772 C HN 0.317 nan 8.230 nan 0.000 0.589 773 N N 1.174 119.947 118.700 0.122 0.000 2.214 773 N HA 0.087 4.827 4.740 -0.001 0.000 0.214 773 N C -0.783 174.823 175.510 0.160 0.000 1.132 773 N CA 0.098 53.255 53.050 0.177 0.000 0.856 773 N CB -0.236 38.402 38.487 0.251 0.000 1.020 773 N HN 0.687 nan 8.380 nan 0.000 0.509 774 N N 0.225 118.975 118.700 0.083 0.000 2.573 774 N HA -0.206 4.533 4.740 -0.001 0.000 0.275 774 N C -1.757 173.594 175.510 -0.265 0.000 1.208 774 N CA 0.679 53.688 53.050 -0.069 0.000 0.688 774 N CB -1.108 37.294 38.487 -0.141 0.000 0.882 774 N HN 0.297 nan 8.380 nan 0.000 0.548 775 Y N -0.679 119.614 120.300 -0.012 0.000 2.638 775 Y HA 0.460 5.009 4.550 -0.001 0.000 0.335 775 Y C -0.111 175.784 175.900 -0.009 0.000 1.155 775 Y CA -0.962 57.131 58.100 -0.012 0.000 1.046 775 Y CB 1.500 39.952 38.460 -0.014 0.000 1.303 775 Y HN 0.163 nan 8.280 nan 0.000 0.460 776 E N 1.574 121.869 120.200 0.158 0.000 2.158 776 E HA 0.596 4.945 4.350 -0.001 0.000 0.271 776 E C -1.711 174.937 176.600 0.080 0.000 0.911 776 E CA -0.615 55.836 56.400 0.085 0.000 0.767 776 E CB 0.894 30.625 29.700 0.051 0.000 1.120 776 E HN 0.494 nan 8.360 nan 0.000 0.405 777 I N 5.103 125.706 120.570 0.054 0.000 2.359 777 I HA 0.123 4.292 4.170 -0.001 0.000 0.284 777 I C -0.423 175.706 176.117 0.020 0.000 1.018 777 I CA -0.613 60.706 61.300 0.031 0.000 1.173 777 I CB 1.738 39.748 38.000 0.018 0.000 1.326 777 I HN 0.294 nan 8.210 nan 0.000 0.462 778 V N 6.229 126.153 119.914 0.017 0.000 2.304 778 V HA 0.336 4.455 4.120 -0.001 0.000 0.262 778 V C -0.185 175.912 176.094 0.005 0.000 1.061 778 V CA -0.300 62.007 62.300 0.012 0.000 0.872 778 V CB 0.855 32.687 31.823 0.015 0.000 1.077 778 V HN 0.679 nan 8.190 nan 0.000 0.480 779 D N 5.599 126.001 120.400 0.003 0.000 2.352 779 D HA 0.107 4.747 4.640 -0.001 0.000 0.245 779 D C 0.778 177.078 176.300 -0.001 0.000 1.224 779 D CA -0.383 53.616 54.000 -0.001 0.000 0.879 779 D CB 1.671 42.471 40.800 -0.000 0.000 1.057 779 D HN 0.530 nan 8.370 nan 0.000 0.491 780 L N 3.669 124.889 121.223 -0.004 0.000 2.622 780 L HA 0.168 4.507 4.340 -0.001 0.000 0.233 780 L C 1.667 178.535 176.870 -0.003 0.000 1.156 780 L CA 0.859 55.697 54.840 -0.004 0.000 0.866 780 L CB -1.283 40.772 42.059 -0.007 0.000 0.980 780 L HN 0.793 nan 8.230 nan 0.000 0.448 781 G N -0.906 107.892 108.800 -0.003 0.000 2.587 781 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.212 781 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.212 781 G C -0.291 174.608 174.900 -0.002 0.000 1.327 781 G CA -0.404 44.694 45.100 -0.003 0.000 0.898 781 G HN 0.434 nan 8.290 nan 0.000 0.551 782 V N -2.884 117.029 119.914 -0.002 0.000 2.973 782 V HA 0.744 4.863 4.120 -0.001 0.000 0.314 782 V C 1.738 177.832 176.094 -0.000 0.000 1.066 782 V CA 0.432 62.732 62.300 0.001 0.000 1.021 782 V CB 1.220 33.041 31.823 -0.003 0.000 1.076 782 V HN 1.792 nan 8.190 nan 0.000 0.462 783 M N -0.057 119.545 119.600 0.004 0.000 2.612 783 M HA -0.152 4.327 4.480 -0.001 0.000 0.194 783 M C 0.040 176.339 176.300 -0.001 0.000 0.530 783 M CA 1.105 56.407 55.300 0.003 0.000 0.548 783 M CB -1.242 31.359 32.600 0.002 0.000 2.013 783 M HN 0.908 nan 8.290 nan 0.000 0.711 784 V N 1.488 121.400 119.914 -0.004 0.000 2.427 784 V HA 0.355 4.474 4.120 -0.001 0.000 0.268 784 V C -1.877 174.211 176.094 -0.010 0.000 1.046 784 V CA -1.405 60.891 62.300 -0.007 0.000 0.970 784 V CB 1.058 32.876 31.823 -0.009 0.000 1.001 784 V HN 0.020 nan 8.190 nan 0.000 0.476 785 P HA 0.108 nan 4.420 nan 0.000 0.264 785 P C 0.711 178.003 177.300 -0.013 0.000 1.183 785 P CA 0.708 63.803 63.100 -0.007 0.000 0.763 785 P CB 0.784 32.484 31.700 -0.001 0.000 0.807 786 A N 4.370 127.180 122.820 -0.017 0.000 1.884 786 A HA -0.291 4.028 4.320 -0.001 0.000 0.219 786 A C 1.972 179.544 177.584 -0.019 0.000 1.197 786 A CA 2.462 54.481 52.037 -0.030 0.000 0.637 786 A CB -1.287 17.697 19.000 -0.027 0.000 0.827 786 A HN 0.697 nan 8.150 nan 0.000 0.450 787 E N 0.270 120.472 120.200 0.002 0.000 2.153 787 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 787 E C 1.795 178.408 176.600 0.021 0.000 0.988 787 E CA 1.744 58.157 56.400 0.021 0.000 0.811 787 E CB -0.383 29.333 29.700 0.027 0.000 0.746 787 E HN 0.678 nan 8.360 nan 0.000 0.466 788 K N 0.413 120.818 120.400 0.009 0.000 2.366 788 K HA 0.019 4.338 4.320 -0.001 0.000 0.198 788 K C 1.670 178.270 176.600 0.000 0.000 1.044 788 K CA 0.677 56.970 56.287 0.009 0.000 0.973 788 K CB 0.069 32.572 32.500 0.005 0.000 0.767 788 K HN 0.179 nan 8.250 nan 0.000 0.475 789 I N 0.963 121.522 120.570 -0.020 0.000 2.193 789 I HA -0.232 3.938 4.170 -0.001 0.000 0.240 789 I C 1.926 178.014 176.117 -0.049 0.000 1.084 789 I CA 0.754 62.025 61.300 -0.049 0.000 1.365 789 I CB -0.597 37.348 38.000 -0.091 0.000 1.064 789 I HN 0.161 nan 8.210 nan 0.000 0.410 790 L N 0.669 121.868 121.223 -0.041 0.000 2.046 790 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 790 L C 2.627 179.602 176.870 0.176 0.000 1.077 790 L CA 1.549 56.420 54.840 0.051 0.000 0.747 790 L CB -1.683 40.469 42.059 0.154 0.000 0.896 790 L HN 0.280 nan 8.230 nan 0.000 0.432 791 R N -0.538 120.029 120.500 0.111 0.000 2.096 791 R HA -0.180 4.160 4.340 -0.001 0.000 0.240 791 R C 2.157 178.505 176.300 0.081 0.000 1.139 791 R CA 2.197 58.352 56.100 0.093 0.000 0.952 791 R CB -0.120 30.215 30.300 0.057 0.000 0.854 791 R HN 0.336 nan 8.270 nan 0.000 0.436 792 T N 0.366 114.955 114.554 0.058 0.000 2.777 792 T HA -0.042 4.307 4.350 -0.001 0.000 0.266 792 T C 1.816 176.555 174.700 0.065 0.000 1.040 792 T CA 1.142 63.271 62.100 0.047 0.000 1.141 792 T CB -0.295 68.588 68.868 0.025 0.000 0.868 792 T HN 0.455 nan 8.240 nan 0.000 0.444 793 A N 2.726 125.591 122.820 0.075 0.000 1.917 793 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 793 A C 2.221 179.914 177.584 0.182 0.000 1.182 793 A CA 2.254 54.354 52.037 0.106 0.000 0.633 793 A CB -0.603 18.430 19.000 0.054 0.000 0.819 793 A HN 0.707 nan 8.150 nan 0.000 0.448 794 K N -0.359 120.176 120.400 0.225 0.000 1.973 794 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 794 K C 1.713 178.363 176.600 0.085 0.000 1.045 794 K CA 1.561 57.939 56.287 0.153 0.000 0.937 794 K CB -0.582 31.986 32.500 0.113 0.000 0.721 794 K HN 0.469 nan 8.250 nan 0.000 0.438 795 E N 0.551 120.793 120.200 0.071 0.000 2.130 795 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 795 E C 1.943 178.568 176.600 0.041 0.000 0.998 795 E CA 1.632 58.059 56.400 0.045 0.000 0.806 795 E CB 0.029 29.753 29.700 0.039 0.000 0.738 795 E HN 0.248 nan 8.360 nan 0.000 0.459 796 V N 0.740 120.683 119.914 0.049 0.000 3.354 796 V HA -0.031 4.089 4.120 -0.001 0.000 0.258 796 V C 0.244 176.367 176.094 0.047 0.000 1.159 796 V CA 0.123 62.448 62.300 0.041 0.000 1.125 796 V CB -0.375 31.471 31.823 0.038 0.000 0.774 796 V HN 0.285 nan 8.190 nan 0.000 0.464 797 N N 0.686 119.423 118.700 0.062 0.000 2.726 797 N HA -0.141 4.598 4.740 -0.001 0.000 0.253 797 N C 0.125 175.677 175.510 0.070 0.000 1.059 797 N CA 0.815 53.905 53.050 0.066 0.000 0.701 797 N CB -0.747 37.767 38.487 0.045 0.000 0.899 797 N HN 0.620 nan 8.380 nan 0.000 0.548 798 A N 0.124 122.994 122.820 0.084 0.000 2.386 798 A HA 0.283 4.603 4.320 -0.001 0.000 0.248 798 A C 1.066 178.701 177.584 0.085 0.000 1.082 798 A CA -0.000 52.081 52.037 0.073 0.000 0.789 798 A CB 0.429 19.463 19.000 0.057 0.000 1.025 798 A HN 0.277 nan 8.150 nan 0.000 0.490 799 D N -0.332 120.113 120.400 0.074 0.000 2.367 799 D HA 0.300 4.939 4.640 -0.001 0.000 0.207 799 D C -0.266 176.075 176.300 0.069 0.000 1.034 799 D CA 0.801 54.848 54.000 0.077 0.000 0.861 799 D CB 0.131 40.977 40.800 0.077 0.000 0.943 799 D HN 0.340 nan 8.370 nan 0.000 0.515 800 L N -0.628 120.624 121.223 0.048 0.000 2.765 800 L HA 0.485 4.824 4.340 -0.001 0.000 0.263 800 L C -1.086 175.776 176.870 -0.013 0.000 1.068 800 L CA -0.797 54.055 54.840 0.020 0.000 0.903 800 L CB 1.920 43.979 42.059 -0.001 0.000 1.512 800 L HN -0.296 nan 8.230 nan 0.000 0.404 801 I N -0.147 120.395 120.570 -0.046 0.000 2.607 801 I HA 0.666 4.835 4.170 -0.001 0.000 0.290 801 I C -0.526 175.550 176.117 -0.070 0.000 1.129 801 I CA -0.502 60.751 61.300 -0.079 0.000 1.042 801 I CB 2.298 40.205 38.000 -0.155 0.000 1.242 801 I HN 0.661 nan 8.210 nan 0.000 0.421 802 G N 6.325 115.089 108.800 -0.061 0.000 2.461 802 G HA2 0.777 4.736 3.960 -0.001 0.000 0.323 802 G HA3 0.777 4.736 3.960 -0.001 0.000 0.323 802 G C -1.272 173.599 174.900 -0.047 0.000 1.229 802 G CA -0.439 44.631 45.100 -0.050 0.000 0.941 802 G HN 0.399 nan 8.290 nan 0.000 0.477 803 L N 1.450 122.651 121.223 -0.038 0.000 2.341 803 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 803 L C 0.314 177.175 176.870 -0.015 0.000 1.005 803 L CA -0.727 54.095 54.840 -0.031 0.000 0.818 803 L CB 2.246 44.285 42.059 -0.033 0.000 1.259 803 L HN 0.524 nan 8.230 nan 0.000 0.418 804 S N 1.162 116.854 115.700 -0.013 0.000 2.549 804 S HA 0.908 5.377 4.470 -0.001 0.000 0.297 804 S C -0.365 174.230 174.600 -0.008 0.000 1.115 804 S CA -0.408 57.788 58.200 -0.007 0.000 1.059 804 S CB 1.657 64.855 63.200 -0.005 0.000 1.046 804 S HN 0.770 nan 8.310 nan 0.000 0.506 805 G N 2.345 111.133 108.800 -0.019 0.000 2.760 805 G HA2 0.547 4.507 3.960 -0.001 0.000 0.296 805 G HA3 0.547 4.507 3.960 -0.001 0.000 0.296 805 G C -0.735 174.112 174.900 -0.088 0.000 1.427 805 G CA -0.495 44.581 45.100 -0.041 0.000 1.109 805 G HN 0.644 nan 8.290 nan 0.000 0.553 806 L N 1.612 122.744 121.223 -0.151 0.000 2.803 806 L HA 0.440 4.779 4.340 -0.001 0.000 0.246 806 L C 0.996 177.683 176.870 -0.304 0.000 1.100 806 L CA 0.116 54.776 54.840 -0.301 0.000 0.919 806 L CB 0.428 42.122 42.059 -0.608 0.000 1.285 806 L HN 0.709 nan 8.230 nan 0.000 0.522 807 I N -5.126 115.327 120.570 -0.196 0.000 2.607 807 I HA 0.354 4.524 4.170 -0.001 0.000 0.305 807 I C 1.197 177.259 176.117 -0.091 0.000 0.995 807 I CA -0.533 60.694 61.300 -0.121 0.000 1.148 807 I CB 1.474 39.454 38.000 -0.033 0.000 1.323 807 I HN -0.133 nan 8.210 nan 0.000 0.461 808 T N 3.576 118.084 114.554 -0.076 0.000 2.594 808 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 808 T C -0.748 173.910 174.700 -0.070 0.000 1.070 808 T CA 2.375 64.427 62.100 -0.080 0.000 1.166 808 T CB -1.607 67.230 68.868 -0.052 0.000 0.862 808 T HN 0.646 nan 8.240 nan 0.000 0.436 809 P HA -0.027 nan 4.420 nan 0.000 0.217 809 P C 1.737 179.022 177.300 -0.025 0.000 1.148 809 P CA 1.030 64.117 63.100 -0.022 0.000 0.828 809 P CB -0.168 31.529 31.700 -0.006 0.000 0.783 810 S N -0.515 115.163 115.700 -0.036 0.000 2.374 810 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 810 S C 1.783 176.361 174.600 -0.036 0.000 1.037 810 S CA 0.994 59.175 58.200 -0.032 0.000 1.024 810 S CB -1.081 62.095 63.200 -0.040 0.000 0.861 810 S HN 0.058 nan 8.310 nan 0.000 0.456 811 L N 2.089 123.263 121.223 -0.082 0.000 2.064 811 L HA -0.208 4.131 4.340 -0.001 0.000 0.216 811 L C 2.110 179.005 176.870 0.041 0.000 1.077 811 L CA 1.837 56.614 54.840 -0.104 0.000 0.766 811 L CB -1.522 40.320 42.059 -0.362 0.000 0.890 811 L HN 0.378 nan 8.230 nan 0.000 0.435 812 D N -0.819 119.595 120.400 0.024 0.000 2.123 812 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 812 D C 1.969 178.285 176.300 0.027 0.000 0.976 812 D CA 0.658 54.684 54.000 0.043 0.000 0.831 812 D CB 0.286 41.102 40.800 0.026 0.000 0.974 812 D HN 0.300 nan 8.370 nan 0.000 0.469 813 E N 0.493 120.699 120.200 0.010 0.000 2.209 813 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 813 E C 2.153 178.751 176.600 -0.002 0.000 0.993 813 E CA 0.506 56.907 56.400 0.002 0.000 0.819 813 E CB -0.070 29.627 29.700 -0.004 0.000 0.745 813 E HN 0.430 nan 8.360 nan 0.000 0.477 814 M N -0.528 119.079 119.600 0.012 0.000 2.098 814 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 814 M C 2.405 178.710 176.300 0.008 0.000 1.072 814 M CA 0.961 56.267 55.300 0.011 0.000 1.133 814 M CB -0.324 32.303 32.600 0.045 0.000 1.344 814 M HN -0.074 nan 8.290 nan 0.000 0.414 815 V N 1.171 121.107 119.914 0.037 0.000 2.324 815 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 815 V C 1.967 178.061 176.094 -0.000 0.000 1.060 815 V CA 2.368 64.676 62.300 0.014 0.000 1.042 815 V CB -1.114 30.723 31.823 0.022 0.000 0.650 815 V HN 0.558 nan 8.190 nan 0.000 0.450 816 N N 0.329 119.030 118.700 0.001 0.000 2.058 816 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 816 N C 1.828 177.323 175.510 -0.025 0.000 1.037 816 N CA 1.759 54.806 53.050 -0.005 0.000 0.848 816 N CB -0.214 38.272 38.487 -0.001 0.000 1.021 816 N HN 0.358 nan 8.380 nan 0.000 0.422 817 V N -0.625 119.260 119.914 -0.048 0.000 2.913 817 V HA 0.073 4.192 4.120 -0.001 0.000 0.260 817 V C 1.860 177.868 176.094 -0.144 0.000 1.098 817 V CA 1.580 63.825 62.300 -0.091 0.000 1.121 817 V CB -0.993 30.764 31.823 -0.110 0.000 0.714 817 V HN 0.389 nan 8.190 nan 0.000 0.487 818 A N 0.792 123.543 122.820 -0.116 0.000 1.855 818 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 818 A C 2.240 179.789 177.584 -0.059 0.000 1.191 818 A CA 2.024 53.970 52.037 -0.152 0.000 0.613 818 A CB -0.584 18.385 19.000 -0.052 0.000 0.829 818 A HN 0.584 nan 8.150 nan 0.000 0.442 819 K N -0.518 119.886 120.400 0.006 0.000 2.026 819 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 819 K C 2.133 178.771 176.600 0.063 0.000 1.048 819 K CA 1.623 57.943 56.287 0.055 0.000 0.929 819 K CB -0.148 32.375 32.500 0.039 0.000 0.713 819 K HN 0.463 nan 8.250 nan 0.000 0.439 820 E N 0.968 121.183 120.200 0.026 0.000 2.085 820 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 820 E C 1.831 178.486 176.600 0.091 0.000 0.994 820 E CA 1.563 57.990 56.400 0.044 0.000 0.801 820 E CB -0.064 29.642 29.700 0.010 0.000 0.743 820 E HN 0.219 nan 8.360 nan 0.000 0.453 821 M N -0.188 119.414 119.600 0.002 0.000 2.080 821 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 821 M C 2.268 178.803 176.300 0.392 0.000 1.068 821 M CA 2.012 57.336 55.300 0.039 0.000 1.109 821 M CB -0.296 32.022 32.600 -0.470 0.000 1.342 821 M HN 0.065 nan 8.290 nan 0.000 0.405 822 E N 0.515 120.930 120.200 0.359 0.000 2.118 822 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 822 E C 1.882 178.624 176.600 0.237 0.000 0.992 822 E CA 1.565 58.207 56.400 0.403 0.000 0.804 822 E CB -0.157 29.746 29.700 0.339 0.000 0.741 822 E HN 0.269 nan 8.360 nan 0.000 0.458 823 R N -0.184 120.427 120.500 0.185 0.000 2.073 823 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 823 R C 1.882 178.254 176.300 0.119 0.000 1.134 823 R CA 1.841 58.015 56.100 0.124 0.000 0.952 823 R CB -0.063 30.297 30.300 0.100 0.000 0.850 823 R HN 0.328 nan 8.270 nan 0.000 0.433 824 Q N -0.584 119.321 119.800 0.175 0.000 2.373 824 Q HA 0.104 4.443 4.340 -0.001 0.000 0.206 824 Q C 0.288 176.296 176.000 0.012 0.000 0.942 824 Q CA 0.400 56.258 55.803 0.091 0.000 0.953 824 Q CB 0.777 29.603 28.738 0.146 0.000 1.022 824 Q HN 0.555 nan 8.270 nan 0.000 0.502 825 G N 1.666 110.539 108.800 0.122 0.000 2.372 825 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.297 825 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.297 825 G C -0.278 174.684 174.900 0.104 0.000 1.005 825 G CA -0.069 45.090 45.100 0.099 0.000 1.173 825 G HN 0.260 nan 8.290 nan 0.000 0.511 826 F N -1.026 119.048 119.950 0.207 0.000 2.399 826 F HA 0.572 5.098 4.527 -0.001 0.000 0.313 826 F C 1.757 177.700 175.800 0.238 0.000 1.202 826 F CA 0.967 59.106 58.000 0.231 0.000 1.192 826 F CB 1.489 40.636 39.000 0.245 0.000 1.256 826 F HN 0.088 nan 8.300 nan 0.000 0.558 827 T N 0.839 115.658 114.554 0.442 0.000 3.009 827 T HA 0.256 4.605 4.350 -0.001 0.000 0.267 827 T C 0.139 175.004 174.700 0.276 0.000 0.942 827 T CA -0.182 62.059 62.100 0.234 0.000 0.883 827 T CB -0.264 68.671 68.868 0.111 0.000 1.192 827 T HN 0.345 nan 8.240 nan 0.000 0.524 828 I N 2.362 123.153 120.570 0.368 0.000 2.575 828 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 828 I C -2.339 173.940 176.117 0.270 0.000 1.085 828 I CA -2.392 59.061 61.300 0.256 0.000 1.403 828 I CB 0.360 38.483 38.000 0.206 0.000 1.409 828 I HN -0.061 nan 8.210 nan 0.000 0.557 829 P HA 0.014 nan 4.420 nan 0.000 0.265 829 P C -0.858 176.509 177.300 0.111 0.000 1.193 829 P CA -0.156 63.052 63.100 0.179 0.000 0.765 829 P CB 1.190 32.957 31.700 0.112 0.000 0.823 830 L N 4.963 126.253 121.223 0.112 0.000 2.282 830 L HA 0.397 4.736 4.340 -0.001 0.000 0.288 830 L C -0.950 175.946 176.870 0.044 0.000 1.033 830 L CA -0.712 54.125 54.840 -0.005 0.000 0.807 830 L CB 0.701 42.693 42.059 -0.112 0.000 1.209 830 L HN 0.148 nan 8.230 nan 0.000 0.423 831 L N 6.306 127.536 121.223 0.011 0.000 2.296 831 L HA 0.556 4.895 4.340 -0.001 0.000 0.286 831 L C -0.416 176.467 176.870 0.021 0.000 1.023 831 L CA -0.231 54.624 54.840 0.025 0.000 0.812 831 L CB 1.445 43.497 42.059 -0.011 0.000 1.223 831 L HN 0.436 nan 8.230 nan 0.000 0.421 832 I N 2.202 122.810 120.570 0.063 0.000 2.603 832 I HA 0.873 5.043 4.170 -0.001 0.000 0.300 832 I C 0.515 176.682 176.117 0.084 0.000 1.017 832 I CA -0.543 60.810 61.300 0.089 0.000 1.098 832 I CB 1.388 39.487 38.000 0.166 0.000 1.279 832 I HN 0.617 nan 8.210 nan 0.000 0.437 833 G N 1.772 110.619 108.800 0.078 0.000 2.441 833 G HA2 0.688 4.647 3.960 -0.001 0.000 0.294 833 G HA3 0.688 4.647 3.960 -0.001 0.000 0.294 833 G C -0.881 174.049 174.900 0.049 0.000 1.393 833 G CA -0.040 45.096 45.100 0.060 0.000 0.796 833 G HN 1.155 nan 8.290 nan 0.000 0.494 834 G N -2.089 106.734 108.800 0.038 0.000 2.402 834 G HA2 0.497 4.456 3.960 -0.001 0.000 0.666 834 G HA3 0.497 4.456 3.960 -0.001 0.000 0.666 834 G C 0.855 175.761 174.900 0.010 0.000 1.402 834 G CA 0.820 45.922 45.100 0.003 0.000 0.920 834 G HN 2.113 nan 8.290 nan 0.000 0.651 835 A N 0.349 123.153 122.820 -0.027 0.000 1.903 835 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 835 A C 2.595 180.159 177.584 -0.033 0.000 1.191 835 A CA 3.634 55.655 52.037 -0.028 0.000 0.638 835 A CB -1.043 17.921 19.000 -0.061 0.000 0.823 835 A HN 2.404 nan 8.150 nan 0.000 0.451 836 T N -3.035 111.473 114.554 -0.077 0.000 3.194 836 T HA 0.189 4.538 4.350 -0.001 0.000 0.251 836 T C 0.440 175.078 174.700 -0.104 0.000 1.132 836 T CA 0.698 62.741 62.100 -0.095 0.000 1.028 836 T CB -0.621 68.169 68.868 -0.130 0.000 0.976 836 T HN 0.230 nan 8.240 nan 0.000 0.535 837 T N 3.358 117.890 114.554 -0.037 0.000 2.806 837 T HA 0.546 4.896 4.350 -0.001 0.000 0.290 837 T C 0.054 174.697 174.700 -0.095 0.000 0.966 837 T CA -0.639 61.449 62.100 -0.021 0.000 1.060 837 T CB 1.209 70.168 68.868 0.151 0.000 0.927 837 T HN 0.550 nan 8.240 nan 0.000 0.485 838 S N 1.946 117.446 115.700 -0.333 0.000 2.568 838 S HA 0.477 4.946 4.470 -0.001 0.000 0.293 838 S C 0.947 174.979 174.600 -0.946 0.000 1.089 838 S CA -1.142 56.708 58.200 -0.584 0.000 0.945 838 S CB 2.228 65.264 63.200 -0.273 0.000 1.077 838 S HN 0.685 nan 8.310 nan 0.000 0.485 839 K N 1.122 120.829 120.400 -1.155 0.000 2.063 839 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 839 K C 2.110 178.399 176.600 -0.519 0.000 1.048 839 K CA 1.510 57.315 56.287 -0.803 0.000 0.928 839 K CB -0.837 31.470 32.500 -0.322 0.000 0.713 839 K HN 0.760 nan 8.250 nan 0.000 0.442 840 A N 1.628 124.224 122.820 -0.374 0.000 1.859 840 A HA -0.293 4.027 4.320 -0.001 0.000 0.218 840 A C 2.247 179.608 177.584 -0.371 0.000 1.209 840 A CA 2.068 53.897 52.037 -0.347 0.000 0.639 840 A CB -1.372 17.477 19.000 -0.252 0.000 0.835 840 A HN 0.656 nan 8.150 nan 0.000 0.450 841 H N -0.254 118.601 119.070 -0.359 0.000 2.352 841 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 841 H C 1.968 177.136 175.328 -0.267 0.000 1.097 841 H CA 2.102 57.983 56.048 -0.279 0.000 1.311 841 H CB -0.312 29.324 29.762 -0.210 0.000 1.377 841 H HN 0.446 nan 8.280 nan 0.000 0.504 842 T N 0.546 114.933 114.554 -0.277 0.000 2.833 842 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 842 T C 2.148 176.594 174.700 -0.423 0.000 1.054 842 T CA 1.136 63.069 62.100 -0.278 0.000 1.135 842 T CB -0.311 68.439 68.868 -0.196 0.000 0.869 842 T HN 0.500 nan 8.240 nan 0.000 0.466 843 A N 0.650 123.131 122.820 -0.566 0.000 1.887 843 A HA 0.167 4.486 4.320 -0.001 0.000 0.212 843 A C 2.521 179.924 177.584 -0.302 0.000 1.198 843 A CA 0.596 52.316 52.037 -0.529 0.000 0.628 843 A CB -0.619 18.038 19.000 -0.572 0.000 0.847 843 A HN 0.321 nan 8.150 nan 0.000 0.449 844 V N 0.083 119.790 119.914 -0.345 0.000 2.323 844 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 844 V C 2.079 178.009 176.094 -0.273 0.000 1.041 844 V CA 2.268 64.397 62.300 -0.286 0.000 1.025 844 V CB -0.489 31.131 31.823 -0.340 0.000 0.656 844 V HN 0.527 nan 8.190 nan 0.000 0.451 845 K N -1.380 118.763 120.400 -0.427 0.000 2.373 845 K HA 0.378 4.697 4.320 -0.001 0.000 0.200 845 K C 1.525 177.913 176.600 -0.354 0.000 1.054 845 K CA 0.124 56.160 56.287 -0.419 0.000 1.065 845 K CB 0.684 32.863 32.500 -0.536 0.000 0.886 845 K HN 0.360 nan 8.250 nan 0.000 0.546 846 I N 0.519 120.891 120.570 -0.329 0.000 2.962 846 I HA -0.086 4.083 4.170 -0.001 0.000 0.246 846 I C 2.371 178.467 176.117 -0.035 0.000 1.091 846 I CA 0.336 61.546 61.300 -0.150 0.000 1.469 846 I CB -0.070 37.871 38.000 -0.098 0.000 1.324 846 I HN 0.111 nan 8.210 nan 0.000 0.461 847 E N 1.458 121.656 120.200 -0.002 0.000 2.095 847 E HA -0.356 3.993 4.350 -0.001 0.000 0.212 847 E C 2.068 178.728 176.600 0.101 0.000 1.044 847 E CA 2.170 58.632 56.400 0.103 0.000 0.857 847 E CB -0.107 29.691 29.700 0.163 0.000 0.764 847 E HN 0.366 nan 8.360 nan 0.000 0.462 848 Q N -0.029 119.799 119.800 0.047 0.000 2.242 848 Q HA -0.204 4.135 4.340 -0.001 0.000 0.211 848 Q C 1.512 177.548 176.000 0.060 0.000 0.992 848 Q CA 1.374 57.202 55.803 0.040 0.000 0.889 848 Q CB -0.579 28.163 28.738 0.006 0.000 0.913 848 Q HN 0.496 nan 8.270 nan 0.000 0.422 849 N N -0.691 118.053 118.700 0.074 0.000 2.501 849 N HA -0.040 4.700 4.740 -0.001 0.000 0.195 849 N C -0.595 175.040 175.510 0.209 0.000 1.213 849 N CA 0.259 53.370 53.050 0.101 0.000 0.864 849 N CB 0.183 38.711 38.487 0.069 0.000 0.999 849 N HN 0.183 nan 8.380 nan 0.000 0.454 850 Y N -0.020 120.298 120.300 0.030 0.000 2.390 850 Y HA 0.075 4.624 4.550 -0.001 0.000 0.324 850 Y C 0.791 176.720 175.900 0.048 0.000 1.151 850 Y CA -1.238 56.888 58.100 0.043 0.000 1.053 850 Y CB 0.657 39.142 38.460 0.042 0.000 1.277 850 Y HN -0.071 nan 8.280 nan 0.000 0.432 851 S N 1.850 117.270 115.700 -0.466 0.000 2.474 851 S HA 0.152 4.622 4.470 -0.001 0.000 0.235 851 S C 0.966 175.248 174.600 -0.531 0.000 0.997 851 S CA 0.533 58.493 58.200 -0.400 0.000 0.949 851 S CB -0.189 62.856 63.200 -0.259 0.000 0.766 851 S HN 0.859 nan 8.310 nan 0.000 0.517 852 G N 1.939 110.026 108.800 -1.189 0.000 2.547 852 G HA2 0.541 4.501 3.960 -0.001 0.000 0.291 852 G HA3 0.541 4.501 3.960 -0.001 0.000 0.291 852 G C -3.091 171.787 174.900 -0.037 0.000 1.211 852 G CA -1.940 42.843 45.100 -0.529 0.000 0.950 852 G HN 0.145 nan 8.290 nan 0.000 0.504 853 P HA 0.270 nan 4.420 nan 0.000 0.271 853 P C -0.447 177.016 177.300 0.271 0.000 1.216 853 P CA 0.250 63.451 63.100 0.169 0.000 0.776 853 P CB 1.121 32.913 31.700 0.152 0.000 0.881 854 T N 2.141 116.842 114.554 0.245 0.000 2.985 854 T HA 0.357 4.706 4.350 -0.001 0.000 0.315 854 T C -0.786 174.092 174.700 0.295 0.000 1.001 854 T CA -0.310 61.944 62.100 0.256 0.000 1.016 854 T CB 0.508 69.536 68.868 0.267 0.000 0.993 854 T HN -0.041 nan 8.240 nan 0.000 0.454 855 V N 4.464 124.530 119.914 0.253 0.000 2.409 855 V HA 0.395 4.515 4.120 -0.001 0.000 0.291 855 V C -0.729 175.527 176.094 0.269 0.000 1.020 855 V CA -1.097 61.377 62.300 0.289 0.000 0.848 855 V CB 1.192 33.173 31.823 0.265 0.000 0.990 855 V HN 0.842 nan 8.190 nan 0.000 0.430 856 Y N 6.161 126.615 120.300 0.257 0.000 2.365 856 Y HA 0.615 5.164 4.550 -0.001 0.000 0.340 856 Y C -0.450 175.530 175.900 0.133 0.000 1.016 856 Y CA -0.445 57.742 58.100 0.144 0.000 1.196 856 Y CB 1.151 39.663 38.460 0.086 0.000 1.167 856 Y HN 0.394 nan 8.280 nan 0.000 0.509 857 V N 7.705 127.231 119.914 -0.646 0.000 2.459 857 V HA 0.152 4.271 4.120 -0.001 0.000 0.295 857 V C 0.856 176.456 176.094 -0.822 0.000 1.029 857 V CA -0.668 61.298 62.300 -0.555 0.000 0.874 857 V CB 1.601 33.292 31.823 -0.219 0.000 0.985 857 V HN 0.929 nan 8.190 nan 0.000 0.438 858 Q N 3.095 122.546 119.800 -0.581 0.000 2.119 858 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 858 Q C 0.518 176.436 176.000 -0.136 0.000 0.972 858 Q CA 1.700 57.327 55.803 -0.293 0.000 0.847 858 Q CB 0.307 29.021 28.738 -0.040 0.000 0.903 858 Q HN 0.985 nan 8.270 nan 0.000 0.433 859 N N -3.686 114.944 118.700 -0.117 0.000 3.020 859 N HA 0.277 5.016 4.740 -0.001 0.000 0.248 859 N C -0.209 175.264 175.510 -0.062 0.000 1.480 859 N CA 0.016 53.027 53.050 -0.064 0.000 0.874 859 N CB 0.158 38.629 38.487 -0.027 0.000 1.433 859 N HN -0.065 nan 8.380 nan 0.000 0.530 860 A N 0.635 123.430 122.820 -0.043 0.000 1.873 860 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 860 A C 2.062 179.623 177.584 -0.039 0.000 1.193 860 A CA 3.260 55.273 52.037 -0.041 0.000 0.629 860 A CB -1.653 17.332 19.000 -0.024 0.000 0.826 860 A HN 1.028 nan 8.150 nan 0.000 0.447 861 S N -0.123 115.563 115.700 -0.023 0.000 2.368 861 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 861 S C 1.891 176.477 174.600 -0.022 0.000 1.030 861 S CA 1.353 59.544 58.200 -0.015 0.000 0.999 861 S CB -0.512 62.687 63.200 -0.002 0.000 0.844 861 S HN 0.606 nan 8.310 nan 0.000 0.459 862 R N 0.721 121.205 120.500 -0.026 0.000 2.280 862 R HA 0.076 4.415 4.340 -0.001 0.000 0.207 862 R C 1.981 178.255 176.300 -0.043 0.000 1.043 862 R CA 1.182 57.268 56.100 -0.024 0.000 1.006 862 R CB -0.603 29.685 30.300 -0.020 0.000 0.885 862 R HN 0.477 nan 8.270 nan 0.000 0.467 863 T N 0.466 114.979 114.554 -0.068 0.000 2.821 863 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 863 T C 1.969 176.595 174.700 -0.124 0.000 1.046 863 T CA 1.075 63.117 62.100 -0.098 0.000 1.139 863 T CB -0.035 68.765 68.868 -0.115 0.000 0.871 863 T HN -0.005 nan 8.240 nan 0.000 0.454 864 V N 1.647 121.494 119.914 -0.110 0.000 2.324 864 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 864 V C 2.850 178.895 176.094 -0.083 0.000 1.060 864 V CA 2.039 64.272 62.300 -0.112 0.000 1.042 864 V CB -1.437 30.363 31.823 -0.039 0.000 0.650 864 V HN 0.592 nan 8.190 nan 0.000 0.450 865 G N -0.360 108.407 108.800 -0.055 0.000 2.418 865 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 865 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 865 G C 1.629 176.459 174.900 -0.117 0.000 1.158 865 G CA 1.283 46.356 45.100 -0.045 0.000 0.771 865 G HN 0.400 nan 8.290 nan 0.000 0.545 866 V N 0.507 120.346 119.914 -0.126 0.000 2.244 866 V HA -0.150 3.969 4.120 -0.001 0.000 0.244 866 V C 3.020 178.919 176.094 -0.326 0.000 1.042 866 V CA 1.441 63.585 62.300 -0.258 0.000 1.006 866 V CB -0.600 31.189 31.823 -0.056 0.000 0.641 866 V HN 0.228 nan 8.190 nan 0.000 0.446 867 V N 0.626 120.411 119.914 -0.215 0.000 2.370 867 V HA -0.339 3.781 4.120 -0.001 0.000 0.252 867 V C 2.676 178.705 176.094 -0.109 0.000 1.068 867 V CA 2.208 64.391 62.300 -0.195 0.000 1.061 867 V CB -1.303 30.315 31.823 -0.341 0.000 0.656 867 V HN 0.573 nan 8.190 nan 0.000 0.455 868 A N -0.216 122.552 122.820 -0.087 0.000 1.873 868 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 868 A C 2.448 179.966 177.584 -0.110 0.000 1.186 868 A CA 2.003 54.029 52.037 -0.019 0.000 0.616 868 A CB -0.813 18.183 19.000 -0.006 0.000 0.823 868 A HN 0.568 nan 8.150 nan 0.000 0.442 869 A N -0.446 122.218 122.820 -0.259 0.000 1.851 869 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 869 A C 1.954 179.347 177.584 -0.319 0.000 1.195 869 A CA 1.790 53.602 52.037 -0.375 0.000 0.622 869 A CB -0.828 17.649 19.000 -0.872 0.000 0.831 869 A HN 0.429 nan 8.150 nan 0.000 0.444 870 L N -1.329 119.655 121.223 -0.397 0.000 2.263 870 L HA -0.130 4.209 4.340 -0.001 0.000 0.216 870 L C 1.674 178.498 176.870 -0.078 0.000 1.111 870 L CA 1.329 56.051 54.840 -0.197 0.000 0.773 870 L CB -0.524 41.443 42.059 -0.153 0.000 0.906 870 L HN 0.303 nan 8.230 nan 0.000 0.439 871 L N -2.612 118.571 121.223 -0.066 0.000 2.766 871 L HA 0.249 4.588 4.340 -0.001 0.000 0.242 871 L C 0.927 177.791 176.870 -0.010 0.000 1.136 871 L CA 0.265 55.101 54.840 -0.007 0.000 0.933 871 L CB -0.271 41.817 42.059 0.048 0.000 1.241 871 L HN 0.033 nan 8.230 nan 0.000 0.522 872 S N -0.367 115.313 115.700 -0.032 0.000 2.489 872 S HA 0.115 4.584 4.470 -0.001 0.000 0.277 872 S C 1.004 175.598 174.600 -0.011 0.000 1.230 872 S CA -0.560 57.627 58.200 -0.021 0.000 1.053 872 S CB 0.593 63.775 63.200 -0.029 0.000 0.955 872 S HN 0.222 nan 8.310 nan 0.000 0.488 873 D N 3.636 124.033 120.400 -0.004 0.000 2.218 873 D HA -0.085 4.554 4.640 -0.001 0.000 0.204 873 D C 1.490 177.793 176.300 0.005 0.000 0.976 873 D CA 1.426 55.428 54.000 0.002 0.000 0.853 873 D CB -0.048 40.753 40.800 0.001 0.000 0.939 873 D HN 0.621 nan 8.370 nan 0.000 0.481 874 T N 0.975 115.532 114.554 0.004 0.000 2.781 874 T HA -0.089 4.261 4.350 -0.001 0.000 0.252 874 T C 2.098 176.808 174.700 0.017 0.000 1.039 874 T CA 0.763 62.869 62.100 0.009 0.000 1.147 874 T CB -0.226 68.646 68.868 0.007 0.000 0.865 874 T HN 0.149 nan 8.240 nan 0.000 0.423 875 Q N 0.853 120.661 119.800 0.012 0.000 2.079 875 Q HA -0.020 4.319 4.340 -0.001 0.000 0.200 875 Q C 2.380 178.409 176.000 0.047 0.000 0.974 875 Q CA 0.965 56.784 55.803 0.026 0.000 0.840 875 Q CB -0.205 28.529 28.738 -0.007 0.000 0.898 875 Q HN 0.369 nan 8.270 nan 0.000 0.430 876 R N 1.349 121.857 120.500 0.014 0.000 2.273 876 R HA -0.293 4.046 4.340 -0.001 0.000 0.229 876 R C 1.542 177.896 176.300 0.089 0.000 1.104 876 R CA 2.542 58.661 56.100 0.032 0.000 0.870 876 R CB -0.660 29.650 30.300 0.016 0.000 0.894 876 R HN 0.340 nan 8.270 nan 0.000 0.421 877 D N -0.017 120.419 120.400 0.060 0.000 2.190 877 D HA -0.180 4.459 4.640 -0.001 0.000 0.200 877 D C 1.500 177.837 176.300 0.061 0.000 0.992 877 D CA 1.468 55.500 54.000 0.053 0.000 0.854 877 D CB -0.274 40.545 40.800 0.031 0.000 0.936 877 D HN 0.487 nan 8.370 nan 0.000 0.462 878 D N 0.212 120.658 120.400 0.076 0.000 2.084 878 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 878 D C 1.972 178.327 176.300 0.092 0.000 0.981 878 D CA 0.371 54.411 54.000 0.068 0.000 0.841 878 D CB -0.402 40.438 40.800 0.067 0.000 0.997 878 D HN 0.110 nan 8.370 nan 0.000 0.454 879 F N 2.173 122.109 119.950 -0.024 0.000 2.063 879 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 879 F C 2.323 178.088 175.800 -0.057 0.000 1.109 879 F CA 1.375 59.355 58.000 -0.034 0.000 1.212 879 F CB -0.618 38.368 39.000 -0.024 0.000 0.973 879 F HN -0.201 nan 8.300 nan 0.000 0.480 880 V N 0.360 120.440 119.914 0.277 0.000 2.469 880 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 880 V C 2.277 178.332 176.094 -0.066 0.000 1.064 880 V CA 2.085 64.450 62.300 0.109 0.000 1.066 880 V CB -0.957 30.944 31.823 0.129 0.000 0.667 880 V HN 0.542 nan 8.190 nan 0.000 0.461 881 A N -0.420 122.368 122.820 -0.054 0.000 1.878 881 A HA -0.079 4.240 4.320 -0.001 0.000 0.213 881 A C 2.376 179.880 177.584 -0.133 0.000 1.192 881 A CA 1.325 53.316 52.037 -0.077 0.000 0.619 881 A CB -0.657 18.322 19.000 -0.036 0.000 0.837 881 A HN 0.516 nan 8.150 nan 0.000 0.446 882 R N -0.502 119.904 120.500 -0.157 0.000 2.094 882 R HA -0.155 4.184 4.340 -0.001 0.000 0.239 882 R C 2.215 178.345 176.300 -0.284 0.000 1.137 882 R CA 2.309 58.295 56.100 -0.190 0.000 0.943 882 R CB -0.655 29.520 30.300 -0.207 0.000 0.850 882 R HN 0.518 nan 8.270 nan 0.000 0.433 883 T N 0.342 114.622 114.554 -0.457 0.000 2.684 883 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 883 T C 1.837 176.147 174.700 -0.650 0.000 1.036 883 T CA 1.440 63.156 62.100 -0.640 0.000 1.148 883 T CB -0.210 68.187 68.868 -0.784 0.000 0.863 883 T HN 0.346 nan 8.240 nan 0.000 0.436 884 R N 0.730 120.990 120.500 -0.401 0.000 2.096 884 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 884 R C 2.555 178.789 176.300 -0.110 0.000 1.127 884 R CA 1.220 57.182 56.100 -0.229 0.000 0.968 884 R CB -0.154 30.079 30.300 -0.111 0.000 0.861 884 R HN 0.335 nan 8.270 nan 0.000 0.440 885 K N 0.969 121.301 120.400 -0.113 0.000 2.217 885 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 885 K C 1.908 178.499 176.600 -0.016 0.000 1.051 885 K CA 1.282 57.539 56.287 -0.049 0.000 0.952 885 K CB 0.141 32.609 32.500 -0.052 0.000 0.736 885 K HN 0.141 nan 8.250 nan 0.000 0.453 886 E N -0.535 119.637 120.200 -0.046 0.000 2.107 886 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 886 E C 1.297 178.030 176.600 0.221 0.000 0.982 886 E CA 0.840 57.269 56.400 0.048 0.000 0.809 886 E CB -0.019 29.684 29.700 0.004 0.000 0.756 886 E HN 0.319 nan 8.360 nan 0.000 0.459 887 Y N 0.944 121.225 120.300 -0.031 0.000 2.439 887 Y HA -0.013 4.537 4.550 -0.001 0.000 0.292 887 Y C 2.067 177.952 175.900 -0.025 0.000 1.130 887 Y CA 0.929 59.013 58.100 -0.028 0.000 1.254 887 Y CB -0.456 37.989 38.460 -0.025 0.000 1.000 887 Y HN 0.186 nan 8.280 nan 0.000 0.554 888 E N -0.507 119.779 120.200 0.143 0.000 2.072 888 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 888 E C 2.068 178.702 176.600 0.057 0.000 0.982 888 E CA 1.734 58.178 56.400 0.073 0.000 0.803 888 E CB 0.073 29.798 29.700 0.041 0.000 0.755 888 E HN 0.280 nan 8.360 nan 0.000 0.453 889 T N 0.029 114.620 114.554 0.062 0.000 2.708 889 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 889 T C 1.910 176.646 174.700 0.059 0.000 1.037 889 T CA 1.206 63.337 62.100 0.051 0.000 1.146 889 T CB -0.363 68.533 68.868 0.047 0.000 0.865 889 T HN 0.118 nan 8.240 nan 0.000 0.435 890 V N 1.942 121.898 119.914 0.068 0.000 2.490 890 V HA -0.202 3.918 4.120 -0.001 0.000 0.250 890 V C 2.385 178.531 176.094 0.087 0.000 1.061 890 V CA 1.684 64.031 62.300 0.080 0.000 1.064 890 V CB -0.467 31.371 31.823 0.025 0.000 0.670 890 V HN 0.414 nan 8.190 nan 0.000 0.461 891 R N -0.220 120.298 120.500 0.030 0.000 2.075 891 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 891 R C 2.270 178.605 176.300 0.059 0.000 1.126 891 R CA 1.949 58.061 56.100 0.021 0.000 0.963 891 R CB -0.531 29.767 30.300 -0.003 0.000 0.858 891 R HN 0.483 nan 8.270 nan 0.000 0.435 892 I N 1.439 122.037 120.570 0.048 0.000 2.118 892 I HA -0.370 3.800 4.170 -0.001 0.000 0.241 892 I C 2.458 178.601 176.117 0.043 0.000 1.070 892 I CA 1.703 63.026 61.300 0.038 0.000 1.327 892 I CB -0.371 37.647 38.000 0.030 0.000 1.034 892 I HN 0.268 nan 8.210 nan 0.000 0.405 893 Q N -0.517 119.317 119.800 0.057 0.000 2.119 893 Q HA -0.180 4.159 4.340 -0.001 0.000 0.201 893 Q C 1.877 177.877 176.000 0.000 0.000 0.972 893 Q CA 1.057 56.876 55.803 0.027 0.000 0.847 893 Q CB -0.189 28.564 28.738 0.025 0.000 0.903 893 Q HN 0.606 nan 8.270 nan 0.000 0.433 894 H N -0.480 118.577 119.070 -0.021 0.000 2.562 894 H HA 0.048 4.603 4.556 -0.001 0.000 0.272 894 H C 0.474 175.791 175.328 -0.019 0.000 1.019 894 H CA 0.635 56.669 56.048 -0.023 0.000 1.160 894 H CB 0.095 29.837 29.762 -0.033 0.000 1.334 894 H HN 0.447 nan 8.280 nan 0.000 0.611 895 G N 2.195 111.027 108.800 0.053 0.000 2.401 895 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.283 895 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.283 895 G C 0.372 175.292 174.900 0.033 0.000 1.117 895 G CA 0.201 45.317 45.100 0.028 0.000 1.051 895 G HN 0.491 nan 8.290 nan 0.000 0.510 896 R N 0.000 120.520 120.500 0.034 0.000 2.786 896 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 896 R CA 0.000 56.113 56.100 0.021 0.000 0.921 896 R CB 0.000 30.310 30.300 0.017 0.000 0.687 896 R HN 0.000 nan 8.270 nan 0.000 0.535