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 3gw6_1_D DATA FIRST_RESID 800 DATA SEQUENCE HVTIRXXXXX XIRSEVLMEG EYGFIGKSIP TDNPAGQRII FCGGEGTSST DATA SEQUENCE TGAQITLYGA NNTDSRRIVY NGDEHLFQSA DVKPYNDNVT ALGGPSNRFT DATA SEQUENCE TAYLGSNPIV TANGERKTEP VVFDDAFLDA WGDVHYIMYQ WLDAVQLKGN DATA SEQUENCE DARIHFGVIA QQIRDVFIAH GLMXXXXXNC RYAVLCYDKY PRMTDTVFSH DATA SEQUENCE NEIVEHTDEE GNVTTTEEPV YTEVVIHEEG EEWGVRPDGI FFAEAAYQRR DATA SEQUENCE KLERIEARLS ALE 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 800 H HA 0.000 nan 4.556 nan 0.000 0.296 800 H C 0.000 175.320 175.328 -0.013 0.000 0.993 800 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 800 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 801 V N 3.650 123.479 119.914 -0.142 0.000 3.049 801 V HA 0.583 4.703 4.120 0.000 0.000 0.309 801 V C -0.725 175.281 176.094 -0.148 0.000 1.148 801 V CA -0.167 62.054 62.300 -0.132 0.000 0.990 801 V CB 2.445 34.238 31.823 -0.050 0.000 1.039 801 V HN 0.806 nan 8.190 nan 0.000 0.430 802 T N 3.304 117.786 114.554 -0.120 0.000 2.861 802 T HA 0.711 5.061 4.350 0.000 0.000 0.287 802 T C -1.050 173.619 174.700 -0.053 0.000 1.003 802 T CA -0.655 61.392 62.100 -0.088 0.000 0.977 802 T CB 1.430 70.241 68.868 -0.095 0.000 0.996 802 T HN 0.376 nan 8.240 nan 0.000 0.448 803 I N 2.870 123.418 120.570 -0.037 0.000 2.359 803 I HA 0.486 4.656 4.170 0.000 0.000 0.294 803 I C 0.835 176.940 176.117 -0.021 0.000 0.987 803 I CA -0.794 60.492 61.300 -0.023 0.000 1.225 803 I CB 1.507 39.499 38.000 -0.014 0.000 1.366 803 I HN 0.741 nan 8.210 nan 0.000 0.466 812 R N 2.585 123.082 120.500 -0.005 0.000 2.744 812 R HA 0.790 5.130 4.340 0.000 0.000 0.279 812 R C -0.794 175.503 176.300 -0.004 0.000 0.977 812 R CA -0.232 55.866 56.100 -0.004 0.000 0.906 812 R CB 1.889 32.187 30.300 -0.003 0.000 1.197 812 R HN 0.182 nan 8.270 nan 0.000 0.463 813 S N 1.075 116.772 115.700 -0.004 0.000 2.525 813 S HA 0.476 4.946 4.470 0.000 0.000 0.290 813 S C -0.680 173.919 174.600 -0.001 0.000 1.152 813 S CA -0.936 57.261 58.200 -0.004 0.000 1.072 813 S CB 1.460 64.656 63.200 -0.006 0.000 1.027 813 S HN 0.718 nan 8.310 nan 0.000 0.500 814 E N 1.136 121.336 120.200 -0.001 0.000 2.256 814 E HA 0.539 4.889 4.350 0.000 0.000 0.268 814 E C -1.575 175.027 176.600 0.003 0.000 0.877 814 E CA -0.983 55.418 56.400 0.002 0.000 0.757 814 E CB 2.290 31.990 29.700 0.001 0.000 1.183 814 E HN 0.431 nan 8.360 nan 0.000 0.418 815 V N 3.928 123.846 119.914 0.007 0.000 2.378 815 V HA 0.342 4.463 4.120 0.000 0.000 0.288 815 V C -0.661 175.439 176.094 0.010 0.000 1.016 815 V CA -0.639 61.667 62.300 0.009 0.000 0.840 815 V CB 1.002 32.833 31.823 0.014 0.000 0.994 815 V HN 0.528 nan 8.190 nan 0.000 0.431 816 L N 5.973 127.201 121.223 0.009 0.000 2.322 816 L HA 0.622 4.962 4.340 0.000 0.000 0.281 816 L C -0.072 176.804 176.870 0.010 0.000 1.014 816 L CA -0.068 54.778 54.840 0.010 0.000 0.815 816 L CB 1.762 43.826 42.059 0.008 0.000 1.247 816 L HN 0.526 nan 8.230 nan 0.000 0.421 817 M N 2.766 122.374 119.600 0.014 0.000 2.205 817 M HA 0.437 4.917 4.480 0.000 0.000 0.344 817 M C -0.297 176.007 176.300 0.008 0.000 1.085 817 M CA -0.454 54.854 55.300 0.012 0.000 1.001 817 M CB 1.676 34.289 32.600 0.021 0.000 1.626 817 M HN 0.563 nan 8.290 nan 0.000 0.442 818 E N 1.025 121.223 120.200 -0.004 0.000 2.700 818 E HA 0.768 5.118 4.350 0.000 0.000 0.253 818 E C 0.374 176.959 176.600 -0.024 0.000 1.175 818 E CA -0.335 56.061 56.400 -0.007 0.000 1.010 818 E CB 1.116 30.811 29.700 -0.008 0.000 1.284 818 E HN 0.871 nan 8.360 nan 0.000 0.557 819 G N 0.647 109.434 108.800 -0.022 0.000 2.725 819 G HA2 -0.324 3.637 3.960 0.000 0.000 0.220 819 G HA3 -0.324 3.637 3.960 0.000 0.000 0.220 819 G C 0.521 175.420 174.900 -0.002 0.000 1.357 819 G CA 0.278 45.356 45.100 -0.036 0.000 0.866 819 G HN 0.681 nan 8.290 nan 0.000 0.548 820 E N -0.960 119.249 120.200 0.015 0.000 2.047 820 E HA 0.037 4.387 4.350 0.000 0.000 0.191 820 E C 1.008 177.725 176.600 0.195 0.000 0.987 820 E CA 1.622 58.089 56.400 0.111 0.000 0.799 820 E CB -0.026 29.782 29.700 0.181 0.000 0.752 820 E HN 0.845 nan 8.360 nan 0.000 0.449 821 Y N -2.302 118.023 120.300 0.042 0.000 2.581 821 Y HA 0.709 5.260 4.550 0.000 0.000 0.345 821 Y C -0.136 175.810 175.900 0.077 0.000 1.036 821 Y CA -1.056 57.079 58.100 0.057 0.000 1.042 821 Y CB 1.239 39.739 38.460 0.067 0.000 1.289 821 Y HN -0.103 nan 8.280 nan 0.000 0.471 822 G N 1.236 110.124 108.800 0.146 0.000 2.410 822 G HA2 0.549 4.509 3.960 0.000 0.000 0.330 822 G HA3 0.549 4.509 3.960 0.000 0.000 0.330 822 G C -2.347 172.708 174.900 0.258 0.000 1.142 822 G CA -0.745 44.409 45.100 0.090 0.000 0.902 822 G HN 0.752 nan 8.290 nan 0.000 0.491 823 F N 1.349 121.324 119.950 0.041 0.000 2.557 823 F HA 0.657 5.184 4.527 0.000 0.000 0.316 823 F C -0.984 174.860 175.800 0.073 0.000 1.141 823 F CA -1.111 56.950 58.000 0.100 0.000 0.922 823 F CB 1.662 40.731 39.000 0.116 0.000 1.194 823 F HN 0.269 nan 8.300 nan 0.000 0.443 824 I N 6.328 126.584 120.570 -0.523 0.000 2.448 824 I HA 0.564 4.734 4.170 0.000 0.000 0.281 824 I C 0.090 175.866 176.117 -0.569 0.000 1.027 824 I CA -0.455 60.644 61.300 -0.335 0.000 1.111 824 I CB 1.256 39.218 38.000 -0.065 0.000 1.236 824 I HN 0.763 nan 8.210 nan 0.000 0.452 825 G N 4.244 112.783 108.800 -0.435 0.000 3.042 825 G HA2 0.652 4.612 3.960 0.000 0.000 0.278 825 G HA3 0.652 4.612 3.960 0.000 0.000 0.278 825 G C -1.493 173.397 174.900 -0.017 0.000 1.371 825 G CA -0.533 44.416 45.100 -0.252 0.000 1.009 825 G HN 0.320 nan 8.290 nan 0.000 0.523 826 K N 0.536 120.953 120.400 0.028 0.000 2.450 826 K HA 0.513 4.833 4.320 0.000 0.000 0.257 826 K C 0.545 177.169 176.600 0.040 0.000 0.953 826 K CA -0.454 55.836 56.287 0.003 0.000 0.844 826 K CB 1.070 33.543 32.500 -0.046 0.000 1.103 826 K HN 0.704 nan 8.250 nan 0.000 0.429 827 S N 3.725 119.444 115.700 0.032 0.000 2.572 827 S HA 0.201 4.671 4.470 0.000 0.000 0.267 827 S C 0.595 175.203 174.600 0.013 0.000 1.361 827 S CA -0.534 57.685 58.200 0.032 0.000 1.009 827 S CB 0.092 63.305 63.200 0.021 0.000 0.888 827 S HN 0.548 nan 8.310 nan 0.000 0.553 828 I N 2.563 123.142 120.570 0.014 0.000 2.436 828 I HA 0.203 4.373 4.170 0.000 0.000 0.289 828 I C -2.013 174.101 176.117 -0.005 0.000 1.083 828 I CA -1.880 59.423 61.300 0.005 0.000 1.372 828 I CB 0.003 38.008 38.000 0.009 0.000 1.408 828 I HN 0.475 nan 8.210 nan 0.000 0.516 829 P HA 0.050 nan 4.420 nan 0.000 0.265 829 P C 0.565 177.857 177.300 -0.013 0.000 1.193 829 P CA 0.024 63.112 63.100 -0.021 0.000 0.765 829 P CB 0.604 32.285 31.700 -0.032 0.000 0.823 830 T N -0.236 114.311 114.554 -0.012 0.000 2.896 830 T HA -0.069 4.281 4.350 0.000 0.000 0.263 830 T C 0.906 175.600 174.700 -0.009 0.000 1.050 830 T CA 1.303 63.398 62.100 -0.008 0.000 1.140 830 T CB -0.231 68.633 68.868 -0.007 0.000 0.877 830 T HN 0.421 nan 8.240 nan 0.000 0.457 831 D N 0.468 120.861 120.400 -0.011 0.000 2.379 831 D HA 0.107 4.747 4.640 0.000 0.000 0.218 831 D C 0.611 176.904 176.300 -0.011 0.000 1.006 831 D CA 0.540 54.534 54.000 -0.010 0.000 0.893 831 D CB 0.093 40.887 40.800 -0.010 0.000 1.019 831 D HN 0.194 nan 8.370 nan 0.000 0.503 832 N N 0.296 118.986 118.700 -0.016 0.000 2.750 832 N HA 0.192 4.932 4.740 0.000 0.000 0.253 832 N C -2.363 173.134 175.510 -0.022 0.000 1.408 832 N CA -1.476 51.564 53.050 -0.017 0.000 0.780 832 N CB 1.520 39.995 38.487 -0.020 0.000 1.191 832 N HN -0.281 nan 8.380 nan 0.000 0.511 833 P HA 0.003 nan 4.420 nan 0.000 0.228 833 P C 0.604 177.897 177.300 -0.011 0.000 1.151 833 P CA 0.653 63.746 63.100 -0.013 0.000 0.770 833 P CB 0.303 32.001 31.700 -0.005 0.000 0.786 834 A N -0.614 122.200 122.820 -0.010 0.000 2.238 834 A HA 0.293 4.613 4.320 0.000 0.000 0.208 834 A C 1.969 179.547 177.584 -0.009 0.000 1.177 834 A CA 0.965 53.002 52.037 -0.000 0.000 0.804 834 A CB -0.969 18.034 19.000 0.005 0.000 0.823 834 A HN 0.287 nan 8.150 nan 0.000 0.482 835 G N -1.381 107.394 108.800 -0.041 0.000 3.192 835 G HA2 0.171 4.131 3.960 0.000 0.000 0.239 835 G HA3 0.171 4.131 3.960 0.000 0.000 0.239 835 G C 0.533 175.351 174.900 -0.137 0.000 1.084 835 G CA -0.089 44.957 45.100 -0.090 0.000 0.784 835 G HN 0.517 nan 8.290 nan 0.000 0.540 836 Q N 1.506 121.253 119.800 -0.089 0.000 2.320 836 Q HA 0.142 4.482 4.340 0.000 0.000 0.311 836 Q C 0.165 176.072 176.000 -0.154 0.000 1.083 836 Q CA 0.460 56.205 55.803 -0.097 0.000 1.001 836 Q CB 0.142 28.855 28.738 -0.041 0.000 1.074 836 Q HN 0.589 nan 8.270 nan 0.000 0.379 837 R N 3.031 123.407 120.500 -0.206 0.000 3.197 837 R HA 0.330 4.671 4.340 0.000 0.000 0.261 837 R C -1.740 174.388 176.300 -0.286 0.000 1.015 837 R CA -0.806 55.120 56.100 -0.290 0.000 0.949 837 R CB 0.364 30.334 30.300 -0.550 0.000 1.256 837 R HN 0.487 nan 8.270 nan 0.000 0.514 838 I N 2.797 123.196 120.570 -0.285 0.000 2.525 838 I HA 0.477 4.647 4.170 0.000 0.000 0.301 838 I C 0.059 175.885 176.117 -0.484 0.000 0.992 838 I CA -1.329 59.728 61.300 -0.405 0.000 1.162 838 I CB 1.859 39.571 38.000 -0.479 0.000 1.332 838 I HN 0.432 nan 8.210 nan 0.000 0.458 839 I N 5.004 125.249 120.570 -0.542 0.000 2.406 839 I HA 0.348 4.519 4.170 0.000 0.000 0.290 839 I C -1.065 174.739 176.117 -0.521 0.000 0.999 839 I CA -0.451 60.611 61.300 -0.397 0.000 1.124 839 I CB 1.348 39.209 38.000 -0.231 0.000 1.289 839 I HN 0.286 nan 8.210 nan 0.000 0.441 840 F N 5.227 125.148 119.950 -0.049 0.000 2.436 840 F HA 0.530 5.057 4.527 0.000 0.000 0.340 840 F C 0.150 175.939 175.800 -0.018 0.000 1.113 840 F CA -0.634 57.348 58.000 -0.031 0.000 1.022 840 F CB 1.584 40.569 39.000 -0.024 0.000 1.128 840 F HN 0.379 nan 8.300 nan 0.000 0.466 841 C N 1.938 121.317 119.300 0.130 0.000 2.609 841 C HA 0.655 5.115 4.460 0.000 0.000 0.313 841 C C 1.238 176.260 174.990 0.053 0.000 1.175 841 C CA -0.351 58.706 59.018 0.065 0.000 1.434 841 C CB 0.908 28.653 27.740 0.010 0.000 2.005 841 C HN 1.029 nan 8.230 nan 0.000 0.471 842 G N 2.660 111.481 108.800 0.035 0.000 2.813 842 G HA2 0.418 4.378 3.960 0.000 0.000 0.209 842 G HA3 0.418 4.378 3.960 0.000 0.000 0.209 842 G C 0.628 175.530 174.900 0.004 0.000 1.150 842 G CA 0.836 45.947 45.100 0.019 0.000 0.785 842 G HN 1.156 nan 8.290 nan 0.000 0.535 843 G N -0.389 108.408 108.800 -0.004 0.000 2.932 843 G HA2 0.465 4.425 3.960 0.000 0.000 0.283 843 G HA3 0.465 4.425 3.960 0.000 0.000 0.283 843 G C 0.690 175.576 174.900 -0.023 0.000 1.336 843 G CA 0.159 45.248 45.100 -0.017 0.000 1.056 843 G HN 0.220 nan 8.290 nan 0.000 0.522 844 E N -1.238 118.944 120.200 -0.030 0.000 2.150 844 E HA 0.145 4.495 4.350 0.000 0.000 0.193 844 E C 1.089 177.663 176.600 -0.043 0.000 0.985 844 E CA 0.723 57.105 56.400 -0.031 0.000 0.814 844 E CB 0.043 29.726 29.700 -0.029 0.000 0.752 844 E HN 0.487 nan 8.360 nan 0.000 0.466 845 G N -0.511 108.246 108.800 -0.071 0.000 2.658 845 G HA2 0.238 4.198 3.960 0.000 0.000 0.292 845 G HA3 0.238 4.198 3.960 0.000 0.000 0.292 845 G C 0.090 174.900 174.900 -0.150 0.000 1.320 845 G CA -0.105 44.930 45.100 -0.107 0.000 0.933 845 G HN -0.062 nan 8.290 nan 0.000 0.476 846 T N -0.471 113.972 114.554 -0.185 0.000 2.849 846 T HA -0.063 4.287 4.350 0.000 0.000 0.270 846 T C 1.572 176.066 174.700 -0.344 0.000 1.066 846 T CA 1.716 63.715 62.100 -0.169 0.000 1.130 846 T CB -0.332 68.501 68.868 -0.058 0.000 0.864 846 T HN 0.526 nan 8.240 nan 0.000 0.481 847 S N 0.467 115.782 115.700 -0.642 0.000 2.549 847 S HA 0.207 4.678 4.470 0.000 0.000 0.279 847 S C 1.565 176.017 174.600 -0.246 0.000 1.321 847 S CA 0.053 57.846 58.200 -0.679 0.000 1.054 847 S CB 0.940 63.661 63.200 -0.799 0.000 0.899 847 S HN 0.540 nan 8.310 nan 0.000 0.497 848 S N 2.765 118.396 115.700 -0.115 0.000 2.489 848 S HA -0.100 4.371 4.470 0.000 0.000 0.228 848 S C 1.847 176.433 174.600 -0.025 0.000 0.995 848 S CA 1.053 59.236 58.200 -0.029 0.000 0.934 848 S CB -1.089 62.132 63.200 0.034 0.000 0.771 848 S HN 0.950 nan 8.310 nan 0.000 0.522 849 T N -1.630 112.904 114.554 -0.034 0.000 3.025 849 T HA -0.052 4.298 4.350 0.000 0.000 0.270 849 T C 1.575 176.255 174.700 -0.033 0.000 1.126 849 T CA 1.671 63.760 62.100 -0.018 0.000 1.105 849 T CB -0.943 67.923 68.868 -0.003 0.000 0.884 849 T HN 0.366 nan 8.240 nan 0.000 0.522 850 T N 0.593 115.112 114.554 -0.058 0.000 3.035 850 T HA 0.500 4.850 4.350 0.000 0.000 0.259 850 T C 0.754 175.432 174.700 -0.036 0.000 1.078 850 T CA 0.823 62.889 62.100 -0.056 0.000 1.132 850 T CB -0.216 68.599 68.868 -0.087 0.000 0.900 850 T HN 0.823 nan 8.240 nan 0.000 0.480 851 G N -0.170 108.613 108.800 -0.028 0.000 2.338 851 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 851 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 851 G C -1.219 173.680 174.900 -0.002 0.000 1.461 851 G CA -0.411 44.680 45.100 -0.015 0.000 0.817 851 G HN 0.270 nan 8.290 nan 0.000 0.556 852 A N -0.285 122.536 122.820 0.002 0.000 2.520 852 A HA 0.599 4.919 4.320 0.000 0.000 0.235 852 A C 0.357 177.972 177.584 0.052 0.000 1.065 852 A CA 0.608 52.656 52.037 0.018 0.000 0.764 852 A CB 0.258 19.258 19.000 -0.001 0.000 1.002 852 A HN 0.700 nan 8.150 nan 0.000 0.502 853 Q N 0.106 119.957 119.800 0.086 0.000 2.345 853 Q HA 0.622 4.962 4.340 0.000 0.000 0.275 853 Q C -1.546 174.543 176.000 0.148 0.000 1.063 853 Q CA -0.394 55.474 55.803 0.108 0.000 0.819 853 Q CB 2.513 31.299 28.738 0.081 0.000 1.356 853 Q HN 0.712 nan 8.270 nan 0.000 0.418 854 I N 1.368 122.041 120.570 0.171 0.000 2.436 854 I HA 0.396 4.566 4.170 0.000 0.000 0.289 854 I C -0.715 175.500 176.117 0.164 0.000 1.010 854 I CA -0.469 60.915 61.300 0.138 0.000 1.098 854 I CB 2.272 40.353 38.000 0.135 0.000 1.266 854 I HN 0.469 nan 8.210 nan 0.000 0.434 855 T N 7.077 121.668 114.554 0.061 0.000 2.786 855 T HA 0.557 4.908 4.350 0.000 0.000 0.283 855 T C -0.315 174.433 174.700 0.079 0.000 0.992 855 T CA -0.503 61.614 62.100 0.029 0.000 0.954 855 T CB 1.027 69.886 68.868 -0.015 0.000 0.934 855 T HN 0.261 nan 8.240 nan 0.000 0.440 856 L N 3.871 125.125 121.223 0.052 0.000 2.272 856 L HA 0.489 4.829 4.340 0.000 0.000 0.289 856 L C -0.655 176.246 176.870 0.051 0.000 1.032 856 L CA -1.050 53.858 54.840 0.114 0.000 0.810 856 L CB 0.567 42.703 42.059 0.128 0.000 1.205 856 L HN 0.652 nan 8.230 nan 0.000 0.422 857 Y N 1.210 121.486 120.300 -0.040 0.000 2.304 857 Y HA 0.413 4.963 4.550 0.001 0.000 0.328 857 Y C 1.257 177.143 175.900 -0.023 0.000 1.123 857 Y CA -0.620 57.456 58.100 -0.040 0.000 1.218 857 Y CB 1.419 39.856 38.460 -0.039 0.000 1.207 857 Y HN 0.665 nan 8.280 nan 0.000 0.495 858 G N 0.601 109.452 108.800 0.086 0.000 2.651 858 G HA2 0.301 4.261 3.960 0.000 0.000 0.260 858 G HA3 0.301 4.261 3.960 0.000 0.000 0.260 858 G C 0.803 175.747 174.900 0.074 0.000 1.216 858 G CA -0.091 45.045 45.100 0.062 0.000 0.913 858 G HN 0.856 nan 8.290 nan 0.000 0.535 859 A N 0.061 122.914 122.820 0.054 0.000 1.933 859 A HA -0.094 4.226 4.320 0.000 0.000 0.218 859 A C 2.069 179.674 177.584 0.036 0.000 1.175 859 A CA 1.674 53.736 52.037 0.042 0.000 0.628 859 A CB -0.485 18.536 19.000 0.034 0.000 0.814 859 A HN 0.744 nan 8.150 nan 0.000 0.444 860 N N -0.003 118.716 118.700 0.032 0.000 2.459 860 N HA -0.064 4.676 4.740 0.000 0.000 0.181 860 N C 0.599 176.126 175.510 0.028 0.000 1.046 860 N CA -0.166 52.898 53.050 0.023 0.000 0.904 860 N CB -0.057 38.439 38.487 0.015 0.000 0.964 860 N HN 0.435 nan 8.380 nan 0.000 0.444 861 N N 1.110 119.838 118.700 0.047 0.000 2.454 861 N HA -0.038 4.702 4.740 0.000 0.000 0.254 861 N C 0.757 176.309 175.510 0.070 0.000 1.228 861 N CA 0.456 53.548 53.050 0.070 0.000 0.900 861 N CB 0.902 39.477 38.487 0.145 0.000 1.089 861 N HN -0.011 nan 8.380 nan 0.000 0.449 862 T N 1.445 116.037 114.554 0.064 0.000 2.592 862 T HA -0.191 4.160 4.350 0.000 0.000 0.267 862 T C 0.036 174.756 174.700 0.034 0.000 1.060 862 T CA 1.319 63.445 62.100 0.044 0.000 1.167 862 T CB -0.214 68.680 68.868 0.044 0.000 0.863 862 T HN 0.567 nan 8.240 nan 0.000 0.431 863 D N 2.491 122.923 120.400 0.055 0.000 2.558 863 D HA 0.207 4.848 4.640 0.000 0.000 0.221 863 D C -0.219 176.062 176.300 -0.032 0.000 1.143 863 D CA 0.070 54.043 54.000 -0.045 0.000 1.010 863 D CB 0.340 41.025 40.800 -0.192 0.000 1.068 863 D HN 0.172 nan 8.370 nan 0.000 0.511 864 S N 1.858 117.556 115.700 -0.004 0.000 2.515 864 S HA -0.058 4.412 4.470 0.000 0.000 0.285 864 S C 0.969 175.573 174.600 0.006 0.000 1.265 864 S CA 0.002 58.216 58.200 0.022 0.000 1.079 864 S CB 0.066 63.274 63.200 0.014 0.000 0.877 864 S HN 0.500 nan 8.310 nan 0.000 0.493 865 R N 0.648 121.180 120.500 0.053 0.000 3.770 865 R HA -0.178 4.163 4.340 0.000 0.000 0.305 865 R C 0.205 176.505 176.300 -0.001 0.000 1.184 865 R CA 0.920 57.046 56.100 0.045 0.000 0.823 865 R CB -1.693 28.619 30.300 0.021 0.000 1.285 865 R HN 0.798 nan 8.270 nan 0.000 0.499 866 R N 1.494 121.945 120.500 -0.081 0.000 2.539 866 R HA 0.404 4.745 4.340 0.000 0.000 0.275 866 R C -0.201 176.031 176.300 -0.113 0.000 1.077 866 R CA -0.061 55.865 56.100 -0.290 0.000 1.097 866 R CB 0.606 30.388 30.300 -0.863 0.000 1.018 866 R HN 0.182 nan 8.270 nan 0.000 0.483 867 I N 4.250 124.745 120.570 -0.125 0.000 2.436 867 I HA 0.268 4.439 4.170 0.000 0.000 0.289 867 I C -0.851 175.119 176.117 -0.245 0.000 1.010 867 I CA -1.150 60.061 61.300 -0.149 0.000 1.098 867 I CB 2.195 40.048 38.000 -0.245 0.000 1.266 867 I HN 0.339 nan 8.210 nan 0.000 0.434 868 V N 6.760 126.570 119.914 -0.173 0.000 2.409 868 V HA 0.332 4.453 4.120 0.000 0.000 0.291 868 V C -0.997 174.996 176.094 -0.168 0.000 1.020 868 V CA -0.621 61.630 62.300 -0.082 0.000 0.848 868 V CB 1.269 33.162 31.823 0.116 0.000 0.990 868 V HN 0.422 nan 8.190 nan 0.000 0.430 869 Y N 3.361 123.737 120.300 0.126 0.000 2.434 869 Y HA 0.459 5.009 4.550 0.000 0.000 0.341 869 Y C 0.511 176.581 175.900 0.284 0.000 0.965 869 Y CA -0.537 57.667 58.100 0.175 0.000 1.205 869 Y CB 0.797 39.292 38.460 0.059 0.000 1.121 869 Y HN 0.557 nan 8.280 nan 0.000 0.507 870 N N 2.711 121.624 118.700 0.354 0.000 2.558 870 N HA 0.566 5.307 4.740 0.000 0.000 0.242 870 N C -0.616 174.989 175.510 0.158 0.000 0.979 870 N CA -0.190 53.017 53.050 0.262 0.000 0.931 870 N CB 1.086 39.674 38.487 0.169 0.000 1.122 870 N HN 0.878 nan 8.380 nan 0.000 0.508 871 G N 1.026 109.848 108.800 0.036 0.000 2.692 871 G HA2 0.201 4.161 3.960 0.000 0.000 0.291 871 G HA3 0.201 4.161 3.960 0.000 0.000 0.291 871 G C -0.338 174.428 174.900 -0.224 0.000 1.423 871 G CA -0.502 44.496 45.100 -0.170 0.000 0.843 871 G HN 0.325 nan 8.290 nan 0.000 0.486 872 D N -0.200 120.105 120.400 -0.159 0.000 2.355 872 D HA 0.123 4.763 4.640 0.000 0.000 0.218 872 D C 0.427 176.641 176.300 -0.144 0.000 1.004 872 D CA 0.998 54.933 54.000 -0.108 0.000 0.880 872 D CB 0.671 41.435 40.800 -0.060 0.000 0.911 872 D HN 0.498 nan 8.370 nan 0.000 0.528 873 E N -0.299 119.749 120.200 -0.252 0.000 2.343 873 E HA 0.241 4.592 4.350 0.000 0.000 0.278 873 E C -0.846 175.512 176.600 -0.404 0.000 0.910 873 E CA -0.630 55.634 56.400 -0.225 0.000 0.757 873 E CB 2.146 31.769 29.700 -0.129 0.000 1.218 873 E HN 0.057 nan 8.360 nan 0.000 0.435 874 H N 2.626 121.671 119.070 -0.042 0.000 2.792 874 H HA 0.356 4.913 4.556 0.001 0.000 0.298 874 H C -0.818 174.403 175.328 -0.178 0.000 1.042 874 H CA -0.369 55.602 56.048 -0.129 0.000 1.300 874 H CB 0.668 30.421 29.762 -0.017 0.000 1.431 874 H HN 0.284 nan 8.280 nan 0.000 0.496 875 L N 4.350 125.443 121.223 -0.217 0.000 2.316 875 L HA 0.344 4.685 4.340 0.000 0.000 0.280 875 L C -0.589 176.105 176.870 -0.293 0.000 1.006 875 L CA -0.645 54.102 54.840 -0.155 0.000 0.836 875 L CB 0.934 42.935 42.059 -0.096 0.000 1.221 875 L HN 0.327 nan 8.230 nan 0.000 0.418 876 F N 2.246 122.196 119.950 0.000 0.000 2.371 876 F HA 0.358 4.885 4.527 0.000 0.000 0.363 876 F C 0.537 176.330 175.800 -0.011 0.000 1.122 876 F CA -0.211 57.782 58.000 -0.011 0.000 1.129 876 F CB 1.195 40.178 39.000 -0.029 0.000 1.173 876 F HN 0.470 nan 8.300 nan 0.000 0.489 877 Q N 1.694 121.559 119.800 0.108 0.000 2.282 877 Q HA 0.407 4.748 4.340 0.000 0.000 0.260 877 Q C 0.308 176.346 176.000 0.064 0.000 0.964 877 Q CA -0.167 55.673 55.803 0.061 0.000 0.880 877 Q CB 1.318 30.067 28.738 0.017 0.000 1.286 877 Q HN 0.846 nan 8.270 nan 0.000 0.445 878 S N 0.006 115.734 115.700 0.047 0.000 2.765 878 S HA -0.180 4.290 4.470 0.000 0.000 0.266 878 S C -0.561 174.058 174.600 0.033 0.000 1.302 878 S CA 0.699 58.919 58.200 0.034 0.000 1.274 878 S CB -1.628 61.589 63.200 0.028 0.000 1.559 878 S HN 1.003 nan 8.310 nan 0.000 0.658 879 A N 0.349 123.194 122.820 0.043 0.000 2.599 879 A HA 0.586 4.906 4.320 0.000 0.000 0.294 879 A C -1.525 176.066 177.584 0.012 0.000 1.055 879 A CA -0.782 51.270 52.037 0.025 0.000 0.683 879 A CB 0.755 19.771 19.000 0.027 0.000 1.278 879 A HN 0.070 nan 8.150 nan 0.000 0.412 880 D N 0.631 121.021 120.400 -0.015 0.000 2.423 880 D HA 0.285 4.925 4.640 0.000 0.000 0.238 880 D C 0.157 176.402 176.300 -0.093 0.000 1.142 880 D CA 0.240 54.213 54.000 -0.045 0.000 0.884 880 D CB 0.909 41.681 40.800 -0.045 0.000 1.199 880 D HN 0.211 nan 8.370 nan 0.000 0.438 881 V N 2.933 122.750 119.914 -0.162 0.000 2.387 881 V HA 0.076 4.196 4.120 0.000 0.000 0.260 881 V C 0.679 176.660 176.094 -0.190 0.000 1.054 881 V CA 0.173 62.301 62.300 -0.287 0.000 0.967 881 V CB -0.187 31.365 31.823 -0.452 0.000 1.036 881 V HN 0.272 nan 8.190 nan 0.000 0.481 882 K N 5.049 125.362 120.400 -0.145 0.000 2.318 882 K HA 0.662 4.982 4.320 0.000 0.000 0.249 882 K C -2.455 174.112 176.600 -0.054 0.000 0.942 882 K CA -1.666 54.569 56.287 -0.087 0.000 0.808 882 K CB 1.897 34.357 32.500 -0.066 0.000 1.189 882 K HN 0.426 nan 8.250 nan 0.000 0.428 883 P HA 0.104 nan 4.420 nan 0.000 0.278 883 P C -0.201 177.133 177.300 0.056 0.000 1.238 883 P CA -0.371 62.744 63.100 0.025 0.000 0.794 883 P CB 0.450 32.162 31.700 0.020 0.000 0.955 884 Y N 1.902 122.193 120.300 -0.015 0.000 2.181 884 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 884 Y C 0.572 176.468 175.900 -0.006 0.000 1.146 884 Y CA 1.460 59.555 58.100 -0.008 0.000 1.164 884 Y CB 0.055 38.516 38.460 0.000 0.000 0.982 884 Y HN 0.424 nan 8.280 nan 0.000 0.515 885 N N -0.415 118.382 118.700 0.162 0.000 2.518 885 N HA 0.146 4.886 4.740 0.000 0.000 0.284 885 N C -1.640 173.885 175.510 0.026 0.000 1.230 885 N CA -0.726 52.372 53.050 0.079 0.000 0.941 885 N CB 0.675 39.239 38.487 0.129 0.000 1.219 885 N HN -0.036 nan 8.380 nan 0.000 0.560 886 D N 0.285 120.691 120.400 0.011 0.000 2.280 886 D HA 0.156 4.797 4.640 0.000 0.000 0.243 886 D C -0.578 175.731 176.300 0.014 0.000 1.129 886 D CA 0.046 54.048 54.000 0.003 0.000 0.848 886 D CB 0.135 40.931 40.800 -0.007 0.000 1.107 886 D HN 0.499 nan 8.370 nan 0.000 0.471 887 N N 2.971 121.680 118.700 0.014 0.000 2.714 887 N HA -0.205 4.535 4.740 0.000 0.000 0.253 887 N C 0.170 175.693 175.510 0.022 0.000 1.024 887 N CA 1.236 54.296 53.050 0.017 0.000 0.726 887 N CB -0.913 37.583 38.487 0.014 0.000 0.908 887 N HN 0.311 nan 8.380 nan 0.000 0.542 888 V N -4.223 115.708 119.914 0.028 0.000 3.332 888 V HA 0.413 4.533 4.120 0.000 0.000 0.263 888 V C 0.704 176.816 176.094 0.030 0.000 1.562 888 V CA 0.908 63.225 62.300 0.029 0.000 1.040 888 V CB 0.588 32.431 31.823 0.034 0.000 0.857 888 V HN 0.491 nan 8.190 nan 0.000 0.428 889 T N -0.127 114.447 114.554 0.033 0.000 2.912 889 T HA 0.911 5.261 4.350 0.000 0.000 0.288 889 T C -0.224 174.495 174.700 0.032 0.000 1.030 889 T CA 0.101 62.220 62.100 0.032 0.000 1.020 889 T CB 2.088 70.978 68.868 0.037 0.000 1.056 889 T HN 1.065 nan 8.240 nan 0.000 0.480 890 A N 2.039 124.880 122.820 0.035 0.000 2.322 890 A HA 0.794 5.114 4.320 0.000 0.000 0.327 890 A C -0.404 177.220 177.584 0.067 0.000 1.134 890 A CA -1.128 50.935 52.037 0.044 0.000 0.831 890 A CB 0.832 19.856 19.000 0.040 0.000 1.288 890 A HN 0.913 nan 8.150 nan 0.000 0.472 891 L N 2.084 123.364 121.223 0.094 0.000 2.278 891 L HA 0.527 4.867 4.340 0.000 0.000 0.287 891 L C 1.111 178.138 176.870 0.261 0.000 1.072 891 L CA 0.781 55.737 54.840 0.193 0.000 0.819 891 L CB 0.215 42.352 42.059 0.130 0.000 1.176 891 L HN 1.313 nan 8.230 nan 0.000 0.435 892 G N 2.842 111.787 108.800 0.243 0.000 2.698 892 G HA2 0.085 4.045 3.960 0.000 0.000 0.233 892 G HA3 0.085 4.045 3.960 0.000 0.000 0.233 892 G C -0.177 174.683 174.900 -0.067 0.000 1.352 892 G CA -0.426 44.633 45.100 -0.069 0.000 0.879 892 G HN 1.075 nan 8.290 nan 0.000 0.567 893 G N -2.620 106.097 108.800 -0.138 0.000 2.645 893 G HA2 0.748 4.708 3.960 0.000 0.000 0.292 893 G HA3 0.748 4.708 3.960 0.000 0.000 0.292 893 G C -1.958 172.842 174.900 -0.165 0.000 1.415 893 G CA 0.386 45.415 45.100 -0.119 0.000 0.785 893 G HN 0.596 nan 8.290 nan 0.000 0.483 894 P HA -0.036 nan 4.420 nan 0.000 0.216 894 P C 1.511 178.568 177.300 -0.405 0.000 1.153 894 P CA 1.797 64.781 63.100 -0.193 0.000 0.858 894 P CB 0.414 32.056 31.700 -0.096 0.000 0.789 895 S N -2.259 113.081 115.700 -0.601 0.000 2.559 895 S HA 0.178 4.648 4.470 0.000 0.000 0.226 895 S C 0.441 174.695 174.600 -0.576 0.000 1.000 895 S CA -0.365 57.326 58.200 -0.849 0.000 0.948 895 S CB -0.563 61.807 63.200 -1.384 0.000 0.870 895 S HN 0.065 nan 8.310 nan 0.000 0.497 896 N N 2.327 120.788 118.700 -0.398 0.000 2.757 896 N HA 0.212 4.952 4.740 0.000 0.000 0.296 896 N C -1.131 174.146 175.510 -0.389 0.000 1.874 896 N CA -0.175 52.659 53.050 -0.360 0.000 0.885 896 N CB 0.942 39.251 38.487 -0.297 0.000 1.242 896 N HN 0.204 nan 8.380 nan 0.000 0.488 897 R N 0.435 120.738 120.500 -0.327 0.000 2.340 897 R HA 0.300 4.640 4.340 0.000 0.000 0.300 897 R C -0.203 175.941 176.300 -0.260 0.000 1.069 897 R CA -0.311 55.646 56.100 -0.239 0.000 0.984 897 R CB 0.714 30.922 30.300 -0.152 0.000 1.003 897 R HN 0.111 nan 8.270 nan 0.000 0.459 898 F N 0.983 120.907 119.950 -0.044 0.000 2.484 898 F HA -0.011 4.517 4.527 0.001 0.000 0.360 898 F C 2.138 177.923 175.800 -0.024 0.000 1.101 898 F CA 0.073 58.062 58.000 -0.019 0.000 1.251 898 F CB 0.875 39.877 39.000 0.002 0.000 1.132 898 F HN 0.646 nan 8.300 nan 0.000 0.570 899 T N -1.495 113.160 114.554 0.168 0.000 2.720 899 T HA -0.046 4.305 4.350 0.000 0.000 0.268 899 T C 0.593 175.343 174.700 0.083 0.000 1.037 899 T CA 1.672 63.816 62.100 0.074 0.000 1.144 899 T CB -0.348 68.561 68.868 0.068 0.000 0.864 899 T HN 0.604 nan 8.240 nan 0.000 0.444 900 T N -0.098 114.523 114.554 0.112 0.000 2.677 900 T HA 0.644 4.994 4.350 0.000 0.000 0.305 900 T C -1.849 172.860 174.700 0.016 0.000 1.569 900 T CA -0.496 61.621 62.100 0.029 0.000 0.984 900 T CB 1.452 70.266 68.868 -0.091 0.000 1.629 900 T HN 0.531 nan 8.240 nan 0.000 0.494 901 A N 0.654 123.438 122.820 -0.059 0.000 2.330 901 A HA 0.751 5.072 4.320 0.000 0.000 0.313 901 A C -1.659 175.875 177.584 -0.084 0.000 1.124 901 A CA -0.559 51.452 52.037 -0.043 0.000 0.774 901 A CB 0.461 19.429 19.000 -0.054 0.000 1.198 901 A HN 0.759 nan 8.150 nan 0.000 0.465 902 Y N 2.753 123.039 120.300 -0.023 0.000 2.477 902 Y HA 0.473 5.023 4.550 0.000 0.000 0.349 902 Y C 0.041 175.932 175.900 -0.015 0.000 0.977 902 Y CA 0.190 58.285 58.100 -0.009 0.000 1.214 902 Y CB 0.718 39.175 38.460 -0.004 0.000 1.124 902 Y HN 0.498 nan 8.280 nan 0.000 0.521 903 L N 1.518 122.792 121.223 0.084 0.000 2.342 903 L HA 0.538 4.878 4.340 0.000 0.000 0.271 903 L C 1.221 178.121 176.870 0.050 0.000 1.008 903 L CA -0.680 54.190 54.840 0.051 0.000 0.818 903 L CB 1.974 44.044 42.059 0.019 0.000 1.296 903 L HN 0.734 nan 8.230 nan 0.000 0.427 904 G N 0.241 109.064 108.800 0.038 0.000 2.623 904 G HA2 0.072 4.032 3.960 0.000 0.000 0.214 904 G HA3 0.072 4.032 3.960 0.000 0.000 0.214 904 G C 0.425 175.338 174.900 0.022 0.000 1.138 904 G CA 0.735 45.854 45.100 0.032 0.000 0.794 904 G HN 0.609 nan 8.290 nan 0.000 0.535 905 S N -0.939 114.772 115.700 0.018 0.000 2.656 905 S HA 0.479 4.949 4.470 0.000 0.000 0.273 905 S C -1.169 173.439 174.600 0.014 0.000 1.168 905 S CA -1.033 57.175 58.200 0.014 0.000 0.817 905 S CB 1.511 64.719 63.200 0.013 0.000 1.146 905 S HN -0.035 nan 8.310 nan 0.000 0.475 906 N N 1.992 120.701 118.700 0.015 0.000 2.525 906 N HA 0.436 5.176 4.740 0.000 0.000 0.271 906 N C -2.512 173.014 175.510 0.025 0.000 1.194 906 N CA -0.870 52.192 53.050 0.019 0.000 0.964 906 N CB -0.348 38.151 38.487 0.019 0.000 1.126 906 N HN 0.504 nan 8.380 nan 0.000 0.452 907 P HA 0.077 nan 4.420 nan 0.000 0.266 907 P C -0.288 177.038 177.300 0.043 0.000 1.186 907 P CA 0.372 63.493 63.100 0.036 0.000 0.767 907 P CB 0.541 32.269 31.700 0.048 0.000 0.820 908 I N 2.092 122.684 120.570 0.037 0.000 2.330 908 I HA 0.206 4.376 4.170 0.000 0.000 0.289 908 I C -0.367 175.778 176.117 0.047 0.000 1.001 908 I CA -0.897 60.427 61.300 0.041 0.000 1.193 908 I CB 1.478 39.495 38.000 0.027 0.000 1.345 908 I HN -0.033 nan 8.210 nan 0.000 0.461 909 V N 5.113 125.065 119.914 0.063 0.000 2.370 909 V HA 0.508 4.628 4.120 0.000 0.000 0.283 909 V C 0.128 176.251 176.094 0.048 0.000 1.023 909 V CA -0.289 62.049 62.300 0.064 0.000 0.857 909 V CB 1.467 33.347 31.823 0.095 0.000 0.985 909 V HN 0.815 nan 8.190 nan 0.000 0.443 910 T N 2.896 117.470 114.554 0.033 0.000 2.896 910 T HA 0.677 5.027 4.350 0.000 0.000 0.297 910 T C 0.540 175.248 174.700 0.014 0.000 1.108 910 T CA 0.302 62.414 62.100 0.021 0.000 1.004 910 T CB 2.127 71.004 68.868 0.016 0.000 1.159 910 T HN 0.706 nan 8.240 nan 0.000 0.499 911 A N 2.388 125.212 122.820 0.007 0.000 2.252 911 A HA 0.361 4.682 4.320 0.000 0.000 0.213 911 A C 1.062 178.646 177.584 0.000 0.000 1.188 911 A CA 0.814 52.852 52.037 0.002 0.000 0.863 911 A CB -0.941 18.056 19.000 -0.005 0.000 0.893 911 A HN 1.162 nan 8.150 nan 0.000 0.495 912 N N -1.252 117.448 118.700 0.001 0.000 2.721 912 N HA -0.255 4.486 4.740 0.000 0.000 0.249 912 N C 0.857 176.365 175.510 -0.004 0.000 1.072 912 N CA 0.649 53.698 53.050 -0.002 0.000 0.710 912 N CB -1.168 37.317 38.487 -0.003 0.000 0.993 912 N HN 1.360 nan 8.380 nan 0.000 0.547 913 G N -0.626 108.172 108.800 -0.004 0.000 2.175 913 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 913 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 913 G C -0.234 174.662 174.900 -0.007 0.000 0.982 913 G CA 0.398 45.495 45.100 -0.006 0.000 0.641 913 G HN 0.630 nan 8.290 nan 0.000 0.527 914 E N 0.944 121.140 120.200 -0.006 0.000 2.415 914 E HA 0.302 4.652 4.350 0.000 0.000 0.260 914 E C 0.764 177.357 176.600 -0.011 0.000 1.016 914 E CA -0.248 56.147 56.400 -0.007 0.000 0.924 914 E CB 0.381 30.078 29.700 -0.005 0.000 0.961 914 E HN 0.337 nan 8.360 nan 0.000 0.459 915 R N 3.243 123.735 120.500 -0.012 0.000 2.449 915 R HA 0.026 4.366 4.340 0.000 0.000 0.296 915 R C 0.070 176.358 176.300 -0.021 0.000 1.047 915 R CA 0.443 56.533 56.100 -0.016 0.000 1.018 915 R CB 0.367 30.658 30.300 -0.014 0.000 0.962 915 R HN 0.407 nan 8.270 nan 0.000 0.428 916 K N 0.831 121.216 120.400 -0.026 0.000 2.185 916 K HA 0.399 4.719 4.320 0.000 0.000 0.240 916 K C -0.033 176.545 176.600 -0.037 0.000 0.983 916 K CA -1.050 55.216 56.287 -0.034 0.000 0.873 916 K CB 1.009 33.483 32.500 -0.042 0.000 1.118 916 K HN 0.503 nan 8.250 nan 0.000 0.441 917 T N -1.916 112.611 114.554 -0.044 0.000 2.701 917 T HA -0.012 4.338 4.350 0.000 0.000 0.303 917 T C 0.225 174.896 174.700 -0.047 0.000 1.030 917 T CA -0.648 61.425 62.100 -0.045 0.000 1.010 917 T CB 0.475 69.311 68.868 -0.053 0.000 1.007 917 T HN 0.640 nan 8.240 nan 0.000 0.532 918 E N 1.658 121.832 120.200 -0.043 0.000 2.376 918 E HA 0.168 4.518 4.350 0.000 0.000 0.266 918 E C -2.126 174.441 176.600 -0.055 0.000 1.009 918 E CA -1.678 54.697 56.400 -0.042 0.000 0.902 918 E CB 0.110 29.790 29.700 -0.034 0.000 0.972 918 E HN 0.420 nan 8.360 nan 0.000 0.439 919 P HA 0.008 nan 4.420 nan 0.000 0.268 919 P C -1.212 176.046 177.300 -0.070 0.000 1.204 919 P CA -0.089 62.968 63.100 -0.071 0.000 0.768 919 P CB 0.692 32.358 31.700 -0.056 0.000 0.842 920 V N 3.874 123.726 119.914 -0.103 0.000 2.628 920 V HA 0.301 4.421 4.120 0.000 0.000 0.306 920 V C 0.581 176.608 176.094 -0.112 0.000 1.045 920 V CA -0.950 61.291 62.300 -0.098 0.000 0.905 920 V CB 1.986 33.739 31.823 -0.116 0.000 0.997 920 V HN 0.493 nan 8.190 nan 0.000 0.436 921 V N 1.300 121.189 119.914 -0.042 0.000 3.051 921 V HA 0.397 4.517 4.120 0.000 0.000 0.306 921 V C -0.038 176.056 176.094 -0.001 0.000 1.083 921 V CA -0.313 62.009 62.300 0.037 0.000 1.104 921 V CB 0.155 32.024 31.823 0.078 0.000 1.027 921 V HN 0.567 nan 8.190 nan 0.000 0.483 922 F N 3.544 123.451 119.950 -0.071 0.000 2.518 922 F HA 0.140 4.668 4.527 0.001 0.000 0.375 922 F C 1.407 177.208 175.800 0.001 0.000 1.097 922 F CA -0.094 57.851 58.000 -0.091 0.000 1.108 922 F CB -0.299 38.665 39.000 -0.060 0.000 1.078 922 F HN 0.790 nan 8.300 nan 0.000 0.564 923 D N 2.494 122.948 120.400 0.091 0.000 2.406 923 D HA -0.127 4.513 4.640 0.000 0.000 0.234 923 D C 0.467 176.882 176.300 0.192 0.000 1.196 923 D CA -0.224 53.845 54.000 0.115 0.000 0.881 923 D CB 0.900 41.746 40.800 0.076 0.000 1.205 923 D HN 0.425 nan 8.370 nan 0.000 0.453 924 D N 0.926 121.416 120.400 0.150 0.000 2.178 924 D HA -0.093 4.547 4.640 0.000 0.000 0.201 924 D C 1.970 178.375 176.300 0.175 0.000 0.980 924 D CA 1.599 55.692 54.000 0.156 0.000 0.842 924 D CB -0.387 40.478 40.800 0.109 0.000 0.948 924 D HN 0.606 nan 8.370 nan 0.000 0.472 925 A N -0.053 122.865 122.820 0.163 0.000 1.969 925 A HA -0.129 4.191 4.320 0.000 0.000 0.218 925 A C 1.994 179.679 177.584 0.170 0.000 1.169 925 A CA 0.682 52.812 52.037 0.155 0.000 0.635 925 A CB -0.770 18.308 19.000 0.129 0.000 0.810 925 A HN 0.258 nan 8.150 nan 0.000 0.445 926 F N -0.034 119.949 119.950 0.055 0.000 2.234 926 F HA -0.015 4.512 4.527 0.000 0.000 0.296 926 F C 1.682 177.538 175.800 0.092 0.000 1.089 926 F CA 0.906 58.908 58.000 0.003 0.000 1.343 926 F CB 0.072 39.048 39.000 -0.038 0.000 1.040 926 F HN 0.087 nan 8.300 nan 0.000 0.498 927 L N 0.188 121.627 121.223 0.359 0.000 2.156 927 L HA -0.162 4.178 4.340 0.000 0.000 0.208 927 L C 2.051 179.095 176.870 0.290 0.000 1.095 927 L CA 1.374 56.444 54.840 0.383 0.000 0.770 927 L CB -1.511 40.791 42.059 0.405 0.000 0.914 927 L HN 0.142 nan 8.230 nan 0.000 0.439 928 D N -0.009 120.506 120.400 0.190 0.000 2.097 928 D HA -0.151 4.490 4.640 0.000 0.000 0.195 928 D C 2.176 178.468 176.300 -0.013 0.000 0.989 928 D CA 1.584 55.680 54.000 0.161 0.000 0.827 928 D CB 0.259 41.173 40.800 0.190 0.000 0.966 928 D HN 0.262 nan 8.370 nan 0.000 0.456 929 A N 1.019 123.694 122.820 -0.241 0.000 1.858 929 A HA -0.192 4.128 4.320 0.000 0.000 0.216 929 A C 2.191 179.432 177.584 -0.572 0.000 1.190 929 A CA 1.151 52.673 52.037 -0.857 0.000 0.617 929 A CB -1.378 17.155 19.000 -0.777 0.000 0.827 929 A HN 0.462 nan 8.150 nan 0.000 0.443 930 W N 0.842 121.759 121.300 -0.639 0.000 2.424 930 W HA -0.141 4.519 4.660 -0.000 0.000 0.264 930 W C 1.930 178.055 176.519 -0.656 0.000 1.229 930 W CA 1.018 58.019 57.345 -0.573 0.000 1.208 930 W CB -0.159 29.043 29.460 -0.431 0.000 1.127 930 W HN 0.427 nan 8.180 nan 0.000 0.588 931 G N -0.224 108.250 108.800 -0.544 0.000 2.443 931 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 931 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 931 G C 0.900 175.531 174.900 -0.450 0.000 1.131 931 G CA 0.851 45.615 45.100 -0.559 0.000 0.775 931 G HN 0.113 nan 8.290 nan 0.000 0.547 932 D N 0.090 120.205 120.400 -0.476 0.000 2.328 932 D HA 0.125 4.765 4.640 0.000 0.000 0.226 932 D C 0.657 176.448 176.300 -0.849 0.000 1.066 932 D CA -0.046 53.649 54.000 -0.508 0.000 0.861 932 D CB 0.654 41.288 40.800 -0.278 0.000 0.912 932 D HN 0.046 nan 8.370 nan 0.000 0.521 933 V N 1.018 120.372 119.914 -0.933 0.000 2.530 933 V HA 0.092 4.213 4.120 0.000 0.000 0.282 933 V C 0.024 175.534 176.094 -0.973 0.000 1.048 933 V CA -0.251 61.399 62.300 -1.083 0.000 0.997 933 V CB 0.755 31.639 31.823 -1.565 0.000 0.987 933 V HN 0.131 nan 8.190 nan 0.000 0.477 934 H N 3.795 122.516 119.070 -0.581 0.000 2.504 934 H HA 0.441 4.998 4.556 0.000 0.000 0.322 934 H C -1.190 173.874 175.328 -0.441 0.000 1.055 934 H CA -0.476 55.337 56.048 -0.393 0.000 1.231 934 H CB 0.809 30.426 29.762 -0.242 0.000 1.417 934 H HN 0.587 nan 8.280 nan 0.000 0.472 935 Y N 3.818 124.106 120.300 -0.020 0.000 2.404 935 Y HA 0.187 4.738 4.550 0.001 0.000 0.344 935 Y C 0.258 176.160 175.900 0.004 0.000 0.995 935 Y CA -0.752 57.342 58.100 -0.010 0.000 1.201 935 Y CB 0.044 38.501 38.460 -0.005 0.000 1.151 935 Y HN 0.501 nan 8.280 nan 0.000 0.517 936 I N -0.067 120.591 120.570 0.147 0.000 3.067 936 I HA 0.741 4.911 4.170 0.000 0.000 0.312 936 I C -0.797 175.447 176.117 0.211 0.000 1.073 936 I CA -1.680 59.690 61.300 0.117 0.000 1.016 936 I CB 1.820 39.855 38.000 0.058 0.000 1.227 936 I HN 0.371 nan 8.210 nan 0.000 0.456 937 M N 2.779 122.491 119.600 0.186 0.000 2.578 937 M HA 0.656 5.136 4.480 0.000 0.000 0.321 937 M C -1.229 175.215 176.300 0.239 0.000 1.182 937 M CA -0.562 54.885 55.300 0.246 0.000 0.965 937 M CB 1.973 34.685 32.600 0.186 0.000 1.694 937 M HN 0.804 nan 8.290 nan 0.000 0.461 938 Y N -1.198 119.113 120.300 0.019 0.000 2.725 938 Y HA 0.692 5.243 4.550 0.001 0.000 0.333 938 Y C -2.033 173.794 175.900 -0.122 0.000 1.242 938 Y CA -1.297 56.745 58.100 -0.097 0.000 1.059 938 Y CB 1.320 39.651 38.460 -0.215 0.000 1.306 938 Y HN 0.677 nan 8.280 nan 0.000 0.454 939 Q N 0.246 120.033 119.800 -0.022 0.000 2.421 939 Q HA 0.363 4.704 4.340 0.000 0.000 0.280 939 Q C -2.106 173.880 176.000 -0.023 0.000 1.085 939 Q CA -0.801 54.964 55.803 -0.062 0.000 0.807 939 Q CB 2.813 31.567 28.738 0.026 0.000 1.405 939 Q HN 0.745 nan 8.270 nan 0.000 0.419 940 W N 1.961 123.375 121.300 0.190 0.000 2.287 940 W HA 0.259 4.919 4.660 -0.000 0.000 0.313 940 W C 1.064 177.641 176.519 0.097 0.000 1.267 940 W CA -0.473 56.956 57.345 0.141 0.000 1.201 940 W CB 0.568 30.079 29.460 0.084 0.000 1.196 940 W HN 0.612 nan 8.180 nan 0.000 0.536 941 L N 2.005 123.419 121.223 0.318 0.000 2.191 941 L HA -0.226 4.114 4.340 0.000 0.000 0.212 941 L C 1.515 178.487 176.870 0.170 0.000 1.103 941 L CA 1.093 56.049 54.840 0.192 0.000 0.769 941 L CB -0.342 41.807 42.059 0.150 0.000 0.908 941 L HN 0.495 nan 8.230 nan 0.000 0.438 942 D N 0.238 120.755 120.400 0.196 0.000 2.117 942 D HA -0.155 4.485 4.640 0.000 0.000 0.197 942 D C 2.165 178.542 176.300 0.129 0.000 0.987 942 D CA 1.494 55.571 54.000 0.128 0.000 0.829 942 D CB 0.047 40.897 40.800 0.083 0.000 0.961 942 D HN 0.298 nan 8.370 nan 0.000 0.460 943 A N 0.226 123.159 122.820 0.188 0.000 2.067 943 A HA -0.006 4.314 4.320 0.000 0.000 0.217 943 A C 2.307 179.966 177.584 0.125 0.000 1.156 943 A CA 1.116 53.251 52.037 0.164 0.000 0.683 943 A CB -0.470 18.671 19.000 0.234 0.000 0.808 943 A HN 0.221 nan 8.150 nan 0.000 0.455 944 V N -1.879 118.109 119.914 0.124 0.000 2.379 944 V HA -0.296 3.824 4.120 0.000 0.000 0.245 944 V C 2.077 178.211 176.094 0.068 0.000 1.044 944 V CA 1.998 64.350 62.300 0.088 0.000 1.036 944 V CB -1.414 30.459 31.823 0.083 0.000 0.664 944 V HN 0.609 nan 8.190 nan 0.000 0.453 945 Q N 0.405 120.246 119.800 0.068 0.000 2.077 945 Q HA -0.194 4.147 4.340 0.000 0.000 0.206 945 Q C 2.229 178.257 176.000 0.047 0.000 0.989 945 Q CA 2.161 57.996 55.803 0.053 0.000 0.853 945 Q CB -0.480 28.289 28.738 0.052 0.000 0.907 945 Q HN 0.536 nan 8.270 nan 0.000 0.418 946 L N -0.053 121.202 121.223 0.053 0.000 2.131 946 L HA -0.061 4.279 4.340 0.000 0.000 0.206 946 L C 1.544 178.439 176.870 0.042 0.000 1.087 946 L CA 1.770 56.638 54.840 0.045 0.000 0.767 946 L CB 0.059 42.148 42.059 0.049 0.000 0.917 946 L HN 0.043 nan 8.230 nan 0.000 0.441 947 K N -1.596 118.832 120.400 0.048 0.000 2.554 947 K HA 0.251 4.571 4.320 0.000 0.000 0.211 947 K C 0.712 177.336 176.600 0.039 0.000 1.226 947 K CA 0.031 56.342 56.287 0.040 0.000 1.025 947 K CB 0.770 33.295 32.500 0.041 0.000 1.021 947 K HN 0.165 nan 8.250 nan 0.000 0.600 948 G N 2.610 111.437 108.800 0.046 0.000 2.224 948 G HA2 -0.128 3.833 3.960 0.000 0.000 0.239 948 G HA3 -0.128 3.833 3.960 0.000 0.000 0.239 948 G C 0.346 175.265 174.900 0.031 0.000 1.240 948 G CA 0.042 45.167 45.100 0.042 0.000 0.896 948 G HN 0.358 nan 8.290 nan 0.000 0.496 949 N N 1.114 119.829 118.700 0.026 0.000 2.279 949 N HA 0.000 4.741 4.740 0.000 0.000 0.226 949 N C 0.684 176.206 175.510 0.020 0.000 1.126 949 N CA -0.180 52.886 53.050 0.027 0.000 0.846 949 N CB 0.716 39.217 38.487 0.023 0.000 1.050 949 N HN 0.429 nan 8.380 nan 0.000 0.502 950 D N 0.519 120.931 120.400 0.020 0.000 2.392 950 D HA 0.100 4.740 4.640 0.000 0.000 0.228 950 D C 0.531 176.839 176.300 0.013 0.000 1.003 950 D CA 0.150 54.158 54.000 0.013 0.000 0.917 950 D CB -0.014 40.794 40.800 0.014 0.000 0.890 950 D HN 0.515 nan 8.370 nan 0.000 0.532 951 A N 0.164 123.000 122.820 0.026 0.000 2.475 951 A HA 0.117 4.437 4.320 0.000 0.000 0.239 951 A C 0.568 178.155 177.584 0.005 0.000 1.087 951 A CA -0.033 52.028 52.037 0.040 0.000 0.779 951 A CB 0.289 19.334 19.000 0.074 0.000 1.036 951 A HN 0.209 nan 8.150 nan 0.000 0.506 952 R N -0.295 120.208 120.500 0.006 0.000 2.491 952 R HA 0.301 4.642 4.340 0.000 0.000 0.283 952 R C -0.767 175.416 176.300 -0.195 0.000 1.072 952 R CA 0.125 56.155 56.100 -0.116 0.000 1.048 952 R CB 0.291 30.498 30.300 -0.155 0.000 0.983 952 R HN 0.609 nan 8.270 nan 0.000 0.450 953 I N 3.558 123.948 120.570 -0.299 0.000 2.331 953 I HA 0.174 4.344 4.170 0.000 0.000 0.292 953 I C -0.129 175.604 176.117 -0.639 0.000 0.998 953 I CA -0.450 60.658 61.300 -0.320 0.000 1.267 953 I CB 0.975 38.888 38.000 -0.146 0.000 1.386 953 I HN 0.460 nan 8.210 nan 0.000 0.476 954 H N 5.312 123.985 119.070 -0.662 0.000 2.499 954 H HA 0.545 5.102 4.556 0.001 0.000 0.340 954 H C -0.751 174.289 175.328 -0.481 0.000 1.148 954 H CA -0.347 55.245 56.048 -0.760 0.000 1.215 954 H CB 1.228 30.410 29.762 -0.967 0.000 1.529 954 H HN 0.255 nan 8.280 nan 0.000 0.510 955 F N 0.476 120.400 119.950 -0.043 0.000 2.408 955 F HA 0.709 5.236 4.527 0.000 0.000 0.325 955 F C 1.106 177.062 175.800 0.260 0.000 1.082 955 F CA -0.417 57.642 58.000 0.098 0.000 1.032 955 F CB 1.224 40.285 39.000 0.102 0.000 1.259 955 F HN 0.784 nan 8.300 nan 0.000 0.503 956 G N -0.396 108.712 108.800 0.513 0.000 2.340 956 G HA2 0.432 4.392 3.960 0.000 0.000 0.282 956 G HA3 0.432 4.392 3.960 0.000 0.000 0.282 956 G C -1.783 173.261 174.900 0.240 0.000 1.312 956 G CA -0.277 45.063 45.100 0.400 0.000 0.942 956 G HN 1.126 nan 8.290 nan 0.000 0.495 957 V N -2.139 117.821 119.914 0.076 0.000 3.158 957 V HA 0.894 5.014 4.120 0.000 0.000 0.315 957 V C -0.311 175.700 176.094 -0.138 0.000 1.148 957 V CA -1.395 60.842 62.300 -0.105 0.000 1.042 957 V CB 1.892 33.553 31.823 -0.270 0.000 1.101 957 V HN 0.964 nan 8.190 nan 0.000 0.448 958 I N 2.238 122.690 120.570 -0.197 0.000 2.339 958 I HA 0.483 4.654 4.170 0.000 0.000 0.290 958 I C 1.478 177.466 176.117 -0.215 0.000 0.994 958 I CA 0.047 61.227 61.300 -0.200 0.000 1.191 958 I CB 0.556 38.434 38.000 -0.204 0.000 1.343 958 I HN 0.954 nan 8.210 nan 0.000 0.458 959 A N 5.740 128.465 122.820 -0.157 0.000 1.927 959 A HA -0.225 4.095 4.320 0.000 0.000 0.220 959 A C 2.001 179.350 177.584 -0.392 0.000 1.185 959 A CA 1.632 53.559 52.037 -0.184 0.000 0.639 959 A CB -0.310 18.700 19.000 0.016 0.000 0.820 959 A HN 0.761 nan 8.150 nan 0.000 0.451 960 Q N -0.719 118.846 119.800 -0.392 0.000 2.050 960 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 960 Q C 2.320 178.099 176.000 -0.368 0.000 0.980 960 Q CA 2.147 57.671 55.803 -0.465 0.000 0.840 960 Q CB -0.412 28.128 28.738 -0.331 0.000 0.898 960 Q HN 0.975 nan 8.270 nan 0.000 0.424 961 Q N 0.004 119.631 119.800 -0.289 0.000 2.364 961 Q HA -0.083 4.257 4.340 0.000 0.000 0.207 961 Q C 1.580 177.380 176.000 -0.333 0.000 0.970 961 Q CA 1.125 56.779 55.803 -0.248 0.000 0.888 961 Q CB -0.180 28.450 28.738 -0.180 0.000 0.951 961 Q HN 0.279 nan 8.270 nan 0.000 0.469 962 I N 0.331 120.647 120.570 -0.424 0.000 2.277 962 I HA -0.096 4.075 4.170 0.000 0.000 0.243 962 I C 2.535 178.272 176.117 -0.633 0.000 1.094 962 I CA 1.354 62.313 61.300 -0.567 0.000 1.393 962 I CB -1.102 36.545 38.000 -0.587 0.000 1.078 962 I HN 0.394 nan 8.210 nan 0.000 0.417 963 R N 1.222 121.384 120.500 -0.564 0.000 2.105 963 R HA -0.199 4.141 4.340 0.000 0.000 0.239 963 R C 1.808 177.978 176.300 -0.216 0.000 1.135 963 R CA 1.869 57.696 56.100 -0.455 0.000 0.967 963 R CB -0.039 29.893 30.300 -0.613 0.000 0.861 963 R HN 0.276 nan 8.270 nan 0.000 0.442 964 D N -0.158 120.115 120.400 -0.211 0.000 2.084 964 D HA -0.128 4.512 4.640 0.000 0.000 0.194 964 D C 1.946 178.239 176.300 -0.011 0.000 0.990 964 D CA 1.376 55.316 54.000 -0.099 0.000 0.826 964 D CB -0.288 40.446 40.800 -0.109 0.000 0.971 964 D HN 0.076 nan 8.370 nan 0.000 0.453 965 V N 0.957 120.838 119.914 -0.055 0.000 2.469 965 V HA -0.235 3.885 4.120 0.000 0.000 0.251 965 V C 2.151 178.373 176.094 0.213 0.000 1.064 965 V CA 1.181 63.488 62.300 0.012 0.000 1.066 965 V CB -0.529 31.179 31.823 -0.191 0.000 0.667 965 V HN 0.069 nan 8.190 nan 0.000 0.461 966 F N -0.489 119.411 119.950 -0.083 0.000 2.259 966 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 966 F C 2.095 177.933 175.800 0.063 0.000 1.088 966 F CA 0.628 58.628 58.000 -0.000 0.000 1.358 966 F CB -0.663 38.368 39.000 0.052 0.000 1.040 966 F HN 0.116 nan 8.300 nan 0.000 0.505 967 I N -0.477 120.228 120.570 0.225 0.000 2.193 967 I HA -0.238 3.932 4.170 0.000 0.000 0.240 967 I C 2.616 178.804 176.117 0.119 0.000 1.084 967 I CA 1.144 62.524 61.300 0.134 0.000 1.365 967 I CB -0.790 37.251 38.000 0.068 0.000 1.064 967 I HN 0.017 nan 8.210 nan 0.000 0.410 968 A N 0.153 123.053 122.820 0.133 0.000 1.986 968 A HA -0.266 4.054 4.320 0.000 0.000 0.220 968 A C 1.654 179.236 177.584 -0.003 0.000 1.171 968 A CA 1.973 54.055 52.037 0.075 0.000 0.640 968 A CB -0.969 18.093 19.000 0.104 0.000 0.811 968 A HN 0.556 nan 8.150 nan 0.000 0.451 969 H N -1.372 117.703 119.070 0.007 0.000 2.520 969 H HA 0.413 4.969 4.556 0.000 0.000 0.284 969 H C 1.254 176.585 175.328 0.005 0.000 1.037 969 H CA -0.211 55.833 56.048 -0.007 0.000 1.168 969 H CB -0.278 29.459 29.762 -0.040 0.000 1.497 969 H HN 0.526 nan 8.280 nan 0.000 0.547 970 G N 2.153 111.021 108.800 0.113 0.000 2.372 970 G HA2 -0.228 3.733 3.960 0.000 0.000 0.290 970 G HA3 -0.228 3.733 3.960 0.000 0.000 0.290 970 G C 0.464 175.416 174.900 0.087 0.000 0.965 970 G CA 0.780 45.929 45.100 0.082 0.000 1.263 970 G HN 0.474 nan 8.290 nan 0.000 0.498 971 L N -1.926 119.357 121.223 0.101 0.000 3.333 971 L HA 0.691 5.031 4.340 0.000 0.000 0.299 971 L C 0.291 177.250 176.870 0.149 0.000 1.256 971 L CA 0.070 54.975 54.840 0.109 0.000 1.037 971 L CB -0.840 41.299 42.059 0.132 0.000 1.423 971 L HN 0.534 nan 8.230 nan 0.000 0.605 979 C N 0.833 120.228 119.300 0.157 0.000 2.494 979 C HA -0.005 4.456 4.460 0.000 0.000 0.399 979 C C 1.997 177.058 174.990 0.119 0.000 1.388 979 C CA 0.791 59.937 59.018 0.213 0.000 1.657 979 C CB 0.083 28.026 27.740 0.339 0.000 2.585 979 C HN 0.498 nan 8.230 nan 0.000 0.601 980 R N 1.840 122.367 120.500 0.045 0.000 2.200 980 R HA 0.171 4.511 4.340 0.000 0.000 0.208 980 R C -0.452 175.690 176.300 -0.264 0.000 1.033 980 R CA 0.912 56.900 56.100 -0.188 0.000 1.000 980 R CB -0.074 29.983 30.300 -0.405 0.000 0.906 980 R HN 0.775 nan 8.270 nan 0.000 0.462 981 Y N -0.997 119.431 120.300 0.213 0.000 2.341 981 Y HA 0.386 4.936 4.550 0.001 0.000 0.337 981 Y C 0.968 176.992 175.900 0.207 0.000 1.014 981 Y CA -1.050 57.181 58.100 0.219 0.000 1.111 981 Y CB 1.640 40.344 38.460 0.407 0.000 1.194 981 Y HN -0.078 nan 8.280 nan 0.000 0.462 982 A N 2.232 125.222 122.820 0.283 0.000 2.168 982 A HA -0.061 4.259 4.320 0.000 0.000 0.215 982 A C 2.006 179.729 177.584 0.231 0.000 1.152 982 A CA 1.259 53.420 52.037 0.207 0.000 0.716 982 A CB -0.496 18.584 19.000 0.134 0.000 0.794 982 A HN 0.717 nan 8.150 nan 0.000 0.465 983 V N -1.101 118.986 119.914 0.289 0.000 2.809 983 V HA 0.066 4.187 4.120 0.000 0.000 0.256 983 V C 0.579 176.819 176.094 0.243 0.000 1.080 983 V CA 1.164 63.619 62.300 0.259 0.000 1.102 983 V CB -0.288 31.707 31.823 0.287 0.000 0.705 983 V HN 0.427 nan 8.190 nan 0.000 0.475 984 L N 0.417 121.810 121.223 0.283 0.000 2.305 984 L HA 0.523 4.863 4.340 0.000 0.000 0.284 984 L C -0.819 176.253 176.870 0.337 0.000 1.013 984 L CA -0.048 54.958 54.840 0.276 0.000 0.819 984 L CB 0.925 43.119 42.059 0.225 0.000 1.227 984 L HN 0.117 nan 8.230 nan 0.000 0.417 985 C N 4.750 124.248 119.300 0.331 0.000 2.322 985 C HA 0.441 4.902 4.460 0.000 0.000 0.324 985 C C -0.800 174.305 174.990 0.191 0.000 1.249 985 C CA -0.864 58.299 59.018 0.241 0.000 1.453 985 C CB 0.421 28.253 27.740 0.152 0.000 2.145 985 C HN 0.697 nan 8.230 nan 0.000 0.466 986 Y N 3.228 123.443 120.300 -0.142 0.000 2.335 986 Y HA 0.569 5.119 4.550 0.001 0.000 0.338 986 Y C -0.360 175.345 175.900 -0.325 0.000 0.977 986 Y CA -0.008 57.749 58.100 -0.573 0.000 1.114 986 Y CB 0.659 38.360 38.460 -1.264 0.000 1.182 986 Y HN 0.625 nan 8.280 nan 0.000 0.463 987 D N 5.463 125.346 120.400 -0.863 0.000 2.619 987 D HA 0.267 4.907 4.640 0.000 0.000 0.241 987 D C -1.468 174.384 176.300 -0.746 0.000 1.087 987 D CA -0.732 52.936 54.000 -0.553 0.000 0.851 987 D CB 2.415 43.098 40.800 -0.195 0.000 1.474 987 D HN 0.513 nan 8.370 nan 0.000 0.478 988 K N 2.124 122.251 120.400 -0.455 0.000 2.323 988 K HA 0.403 4.724 4.320 0.000 0.000 0.259 988 K C -1.386 175.100 176.600 -0.189 0.000 0.947 988 K CA -0.689 55.357 56.287 -0.403 0.000 0.819 988 K CB 1.096 33.454 32.500 -0.238 0.000 1.109 988 K HN 0.431 nan 8.250 nan 0.000 0.429 989 Y N 1.286 121.517 120.300 -0.116 0.000 2.512 989 Y HA 0.628 5.179 4.550 0.002 0.000 0.348 989 Y C -2.833 173.055 175.900 -0.020 0.000 0.990 989 Y CA -3.222 54.845 58.100 -0.056 0.000 1.033 989 Y CB 1.033 39.469 38.460 -0.039 0.000 1.259 989 Y HN 0.442 nan 8.280 nan 0.000 0.461 990 P HA 0.225 nan 4.420 nan 0.000 0.274 990 P C -0.792 176.565 177.300 0.094 0.000 1.256 990 P CA -0.676 62.472 63.100 0.080 0.000 0.795 990 P CB 0.645 32.365 31.700 0.034 0.000 1.038 991 R N 0.844 121.321 120.500 -0.039 0.000 2.707 991 R HA 0.488 4.828 4.340 0.000 0.000 0.270 991 R C -0.135 175.977 176.300 -0.313 0.000 1.083 991 R CA -0.494 55.481 56.100 -0.209 0.000 1.182 991 R CB 0.191 30.408 30.300 -0.138 0.000 1.084 991 R HN 0.445 nan 8.270 nan 0.000 0.528 992 M N 2.282 121.533 119.600 -0.581 0.000 2.243 992 M HA 0.285 4.766 4.480 0.000 0.000 0.324 992 M C -1.237 174.956 176.300 -0.179 0.000 1.031 992 M CA -0.288 54.815 55.300 -0.328 0.000 0.949 992 M CB 2.041 34.479 32.600 -0.270 0.000 1.615 992 M HN 0.999 nan 8.290 nan 0.000 0.430 993 T N 0.273 114.771 114.554 -0.094 0.000 2.930 993 T HA 0.764 5.115 4.350 0.000 0.000 0.290 993 T C -1.251 173.444 174.700 -0.010 0.000 1.052 993 T CA -0.711 61.364 62.100 -0.041 0.000 1.017 993 T CB 2.050 70.901 68.868 -0.028 0.000 1.137 993 T HN 0.651 nan 8.240 nan 0.000 0.511 994 D N 0.280 120.699 120.400 0.031 0.000 2.717 994 D HA 0.418 5.058 4.640 0.000 0.000 0.223 994 D C -0.955 175.415 176.300 0.116 0.000 1.240 994 D CA -0.241 53.807 54.000 0.080 0.000 0.801 994 D CB 2.412 43.264 40.800 0.087 0.000 1.556 994 D HN 0.877 nan 8.370 nan 0.000 0.462 995 T N -0.276 114.379 114.554 0.168 0.000 2.743 995 T HA 0.680 5.030 4.350 0.000 0.000 0.293 995 T C -0.422 174.440 174.700 0.272 0.000 0.945 995 T CA -0.364 61.840 62.100 0.174 0.000 1.030 995 T CB 0.584 69.524 68.868 0.120 0.000 0.912 995 T HN 0.087 nan 8.240 nan 0.000 0.483 996 V N 4.604 124.695 119.914 0.295 0.000 2.876 996 V HA 0.484 4.604 4.120 0.000 0.000 0.312 996 V C -0.493 175.685 176.094 0.139 0.000 1.085 996 V CA -1.314 61.168 62.300 0.303 0.000 0.945 996 V CB 2.122 34.043 31.823 0.165 0.000 1.017 996 V HN 0.981 nan 8.190 nan 0.000 0.428 997 F N 3.340 123.150 119.950 -0.233 0.000 2.538 997 F HA 0.299 4.826 4.527 0.001 0.000 0.371 997 F C 1.291 176.917 175.800 -0.290 0.000 1.087 997 F CA 1.056 58.648 58.000 -0.680 0.000 1.250 997 F CB 1.453 40.057 39.000 -0.660 0.000 1.110 997 F HN 0.620 nan 8.300 nan 0.000 0.570 998 S N 4.288 119.391 115.700 -0.995 0.000 2.748 998 S HA 0.214 4.684 4.470 0.000 0.000 0.241 998 S C -0.007 174.170 174.600 -0.705 0.000 1.064 998 S CA 0.434 58.303 58.200 -0.553 0.000 0.892 998 S CB -0.087 62.986 63.200 -0.211 0.000 0.810 998 S HN 0.859 nan 8.310 nan 0.000 0.555 999 H N 0.016 118.390 119.070 -1.161 0.000 2.967 999 H HA 0.498 5.054 4.556 0.000 0.000 0.318 999 H C -1.917 173.084 175.328 -0.544 0.000 1.375 999 H CA -0.894 54.748 56.048 -0.676 0.000 1.132 999 H CB 0.190 29.771 29.762 -0.303 0.000 1.848 999 H HN 0.246 nan 8.280 nan 0.000 0.524 1000 N N -0.205 118.478 118.700 -0.028 0.000 2.476 1000 N HA 0.309 5.050 4.740 0.000 0.000 0.275 1000 N C -0.572 175.045 175.510 0.177 0.000 1.190 1000 N CA -0.590 52.486 53.050 0.043 0.000 0.977 1000 N CB 1.634 40.201 38.487 0.133 0.000 1.200 1000 N HN 0.681 nan 8.380 nan 0.000 0.515 1001 E N 0.361 120.630 120.200 0.115 0.000 2.408 1001 E HA 0.320 4.670 4.350 0.000 0.000 0.275 1001 E C -0.877 175.760 176.600 0.061 0.000 0.935 1001 E CA -0.879 55.600 56.400 0.131 0.000 0.775 1001 E CB 1.138 30.938 29.700 0.166 0.000 1.277 1001 E HN 0.353 nan 8.360 nan 0.000 0.455 1002 I N 0.773 121.367 120.570 0.039 0.000 2.533 1002 I HA 0.280 4.450 4.170 0.000 0.000 0.284 1002 I C -0.412 175.698 176.117 -0.012 0.000 1.109 1002 I CA -0.716 60.596 61.300 0.020 0.000 1.412 1002 I CB 0.309 38.316 38.000 0.011 0.000 1.396 1002 I HN 0.294 nan 8.210 nan 0.000 0.543 1003 V N 6.388 126.281 119.914 -0.035 0.000 2.407 1003 V HA 0.236 4.357 4.120 0.000 0.000 0.291 1003 V C 0.058 175.969 176.094 -0.305 0.000 1.018 1003 V CA -0.617 61.588 62.300 -0.159 0.000 0.842 1003 V CB 1.575 33.292 31.823 -0.177 0.000 0.996 1003 V HN 0.911 nan 8.190 nan 0.000 0.426 1004 E N 4.327 124.369 120.200 -0.263 0.000 2.249 1004 E HA 0.468 4.819 4.350 0.000 0.000 0.280 1004 E C -0.719 175.677 176.600 -0.339 0.000 1.016 1004 E CA -0.477 55.802 56.400 -0.202 0.000 0.830 1004 E CB 0.874 30.534 29.700 -0.066 0.000 1.081 1004 E HN 0.731 nan 8.360 nan 0.000 0.395 1005 H N 2.310 121.381 119.070 0.001 0.000 2.539 1005 H HA 0.330 4.887 4.556 0.001 0.000 0.332 1005 H C -0.557 174.771 175.328 -0.000 0.000 1.031 1005 H CA -0.901 55.147 56.048 -0.001 0.000 1.206 1005 H CB 1.693 31.455 29.762 -0.001 0.000 1.446 1005 H HN 0.731 nan 8.280 nan 0.000 0.496 1006 T N 0.851 115.457 114.554 0.088 0.000 2.779 1006 T HA 0.207 4.558 4.350 0.000 0.000 0.280 1006 T C 0.023 174.751 174.700 0.048 0.000 0.987 1006 T CA -1.059 61.074 62.100 0.055 0.000 0.966 1006 T CB 1.208 70.092 68.868 0.027 0.000 0.933 1006 T HN 0.544 nan 8.240 nan 0.000 0.442 1007 D N 2.618 123.041 120.400 0.039 0.000 2.414 1007 D HA 0.124 4.765 4.640 0.000 0.000 0.259 1007 D C 1.462 177.774 176.300 0.019 0.000 1.269 1007 D CA -0.571 53.445 54.000 0.027 0.000 1.028 1007 D CB 0.442 41.254 40.800 0.019 0.000 1.093 1007 D HN 0.777 nan 8.370 nan 0.000 0.545 1008 E N -0.351 119.857 120.200 0.014 0.000 2.033 1008 E HA -0.257 4.093 4.350 0.000 0.000 0.199 1008 E C 0.274 176.880 176.600 0.009 0.000 1.011 1008 E CA 0.817 57.222 56.400 0.010 0.000 0.815 1008 E CB -0.338 29.367 29.700 0.007 0.000 0.755 1008 E HN 0.437 nan 8.360 nan 0.000 0.451 1009 E N 0.439 120.644 120.200 0.008 0.000 2.436 1009 E HA 0.040 4.390 4.350 0.000 0.000 0.262 1009 E C 1.116 177.722 176.600 0.010 0.000 1.063 1009 E CA 0.775 57.180 56.400 0.008 0.000 0.944 1009 E CB 0.825 30.529 29.700 0.007 0.000 0.950 1009 E HN 0.315 nan 8.360 nan 0.000 0.444 1010 G N 3.630 112.435 108.800 0.009 0.000 2.475 1010 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 1010 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 1010 G C 0.193 175.101 174.900 0.013 0.000 1.125 1010 G CA 0.567 45.672 45.100 0.010 0.000 0.755 1010 G HN 0.684 nan 8.290 nan 0.000 0.565 1011 N N 0.542 119.250 118.700 0.014 0.000 2.356 1011 N HA 0.066 4.806 4.740 0.000 0.000 0.252 1011 N C -0.639 174.887 175.510 0.028 0.000 1.241 1011 N CA 0.049 53.110 53.050 0.018 0.000 0.861 1011 N CB 1.522 40.018 38.487 0.015 0.000 1.075 1011 N HN -0.051 nan 8.380 nan 0.000 0.461 1012 V N 1.723 121.655 119.914 0.030 0.000 2.370 1012 V HA 0.307 4.427 4.120 0.000 0.000 0.279 1012 V C 0.601 176.731 176.094 0.059 0.000 1.029 1012 V CA -0.557 61.770 62.300 0.044 0.000 0.870 1012 V CB 0.993 32.834 31.823 0.030 0.000 0.984 1012 V HN 0.901 nan 8.190 nan 0.000 0.451 1013 T N 1.644 116.259 114.554 0.101 0.000 2.922 1013 T HA 0.696 5.046 4.350 0.000 0.000 0.281 1013 T C -0.223 174.609 174.700 0.220 0.000 1.005 1013 T CA -0.762 61.404 62.100 0.110 0.000 0.982 1013 T CB 1.922 70.818 68.868 0.046 0.000 1.158 1013 T HN 0.519 nan 8.240 nan 0.000 0.566 1014 T N 0.911 115.578 114.554 0.188 0.000 2.952 1014 T HA 0.661 5.011 4.350 0.000 0.000 0.305 1014 T C -1.007 173.798 174.700 0.176 0.000 1.064 1014 T CA -0.487 61.742 62.100 0.214 0.000 1.008 1014 T CB 1.900 70.829 68.868 0.100 0.000 1.078 1014 T HN 0.816 nan 8.240 nan 0.000 0.459 1015 T N 2.374 117.091 114.554 0.270 0.000 2.883 1015 T HA 0.464 4.815 4.350 0.000 0.000 0.301 1015 T C -1.228 173.557 174.700 0.143 0.000 1.158 1015 T CA -0.921 61.289 62.100 0.184 0.000 1.007 1015 T CB 1.937 70.923 68.868 0.198 0.000 1.186 1015 T HN 0.497 nan 8.240 nan 0.000 0.499 1016 E N 1.736 121.993 120.200 0.095 0.000 2.166 1016 E HA 0.439 4.789 4.350 0.000 0.000 0.275 1016 E C -0.723 175.922 176.600 0.076 0.000 0.941 1016 E CA -0.827 55.620 56.400 0.079 0.000 0.784 1016 E CB 1.407 31.150 29.700 0.071 0.000 1.115 1016 E HN 0.385 nan 8.360 nan 0.000 0.399 1017 E N 2.673 122.912 120.200 0.065 0.000 2.238 1017 E HA 0.367 4.717 4.350 0.000 0.000 0.267 1017 E C -2.517 174.113 176.600 0.050 0.000 0.887 1017 E CA -2.542 53.893 56.400 0.059 0.000 0.769 1017 E CB 1.614 31.342 29.700 0.046 0.000 1.187 1017 E HN 0.201 nan 8.360 nan 0.000 0.416 1018 P HA 0.083 nan 4.420 nan 0.000 0.271 1018 P C -0.605 176.679 177.300 -0.026 0.000 1.216 1018 P CA -0.170 63.008 63.100 0.130 0.000 0.771 1018 P CB 0.572 32.434 31.700 0.270 0.000 0.864 1019 V N 4.745 124.457 119.914 -0.337 0.000 2.409 1019 V HA 0.300 4.420 4.120 0.000 0.000 0.291 1019 V C -0.633 175.172 176.094 -0.482 0.000 1.020 1019 V CA -0.498 61.567 62.300 -0.392 0.000 0.848 1019 V CB 0.694 32.128 31.823 -0.648 0.000 0.990 1019 V HN 0.407 nan 8.190 nan 0.000 0.430 1020 Y N 2.342 122.540 120.300 -0.169 0.000 2.328 1020 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 1020 Y C 0.675 176.521 175.900 -0.089 0.000 1.008 1020 Y CA -0.095 57.944 58.100 -0.102 0.000 1.129 1020 Y CB 2.071 40.518 38.460 -0.022 0.000 1.185 1020 Y HN 0.598 nan 8.280 nan 0.000 0.476 1021 T N 3.380 117.955 114.554 0.034 0.000 2.856 1021 T HA 0.224 4.574 4.350 0.000 0.000 0.283 1021 T C -0.749 173.989 174.700 0.064 0.000 1.008 1021 T CA -0.838 61.280 62.100 0.030 0.000 0.997 1021 T CB 0.821 69.685 68.868 -0.007 0.000 0.992 1021 T HN 0.746 nan 8.240 nan 0.000 0.454 1022 E N 3.241 123.473 120.200 0.053 0.000 2.376 1022 E HA 0.409 4.760 4.350 0.000 0.000 0.266 1022 E C -1.066 175.557 176.600 0.038 0.000 1.009 1022 E CA -0.412 56.019 56.400 0.051 0.000 0.902 1022 E CB 0.558 30.279 29.700 0.036 0.000 0.972 1022 E HN 0.372 nan 8.360 nan 0.000 0.439 1023 V N 4.871 124.811 119.914 0.042 0.000 2.769 1023 V HA 0.251 4.371 4.120 0.000 0.000 0.312 1023 V C -0.556 175.549 176.094 0.017 0.000 1.061 1023 V CA -0.910 61.409 62.300 0.031 0.000 0.931 1023 V CB 2.230 34.079 31.823 0.043 0.000 1.010 1023 V HN 0.575 nan 8.190 nan 0.000 0.433 1024 V N 5.644 125.564 119.914 0.009 0.000 2.385 1024 V HA 0.251 4.372 4.120 0.000 0.000 0.269 1024 V C 0.922 177.020 176.094 0.006 0.000 1.043 1024 V CA -0.204 62.090 62.300 -0.010 0.000 0.906 1024 V CB 1.100 32.916 31.823 -0.011 0.000 0.995 1024 V HN 0.675 nan 8.190 nan 0.000 0.467 1025 I N 3.923 124.490 120.570 -0.004 0.000 2.400 1025 I HA 0.096 4.267 4.170 0.000 0.000 0.248 1025 I C 0.828 177.026 176.117 0.135 0.000 1.109 1025 I CA 1.222 62.559 61.300 0.062 0.000 1.425 1025 I CB -1.008 37.050 38.000 0.097 0.000 1.094 1025 I HN 0.990 nan 8.210 nan 0.000 0.425 1026 H N -1.532 117.541 119.070 0.005 0.000 3.112 1026 H HA 0.491 5.047 4.556 0.000 0.000 0.347 1026 H C -0.745 174.611 175.328 0.047 0.000 1.188 1026 H CA -0.856 55.204 56.048 0.020 0.000 1.240 1026 H CB 0.838 30.601 29.762 0.001 0.000 1.920 1026 H HN -0.179 nan 8.280 nan 0.000 0.535 1027 E N 1.321 121.575 120.200 0.089 0.000 2.374 1027 E HA 0.022 4.372 4.350 0.000 0.000 0.260 1027 E C 0.233 176.904 176.600 0.119 0.000 1.101 1027 E CA -0.503 55.922 56.400 0.040 0.000 0.907 1027 E CB 0.916 30.646 29.700 0.050 0.000 1.014 1027 E HN 0.707 nan 8.360 nan 0.000 0.427 1028 E N 0.725 120.946 120.200 0.034 0.000 2.481 1028 E HA 0.104 4.455 4.350 0.000 0.000 0.263 1028 E C -0.178 176.376 176.600 -0.076 0.000 0.992 1028 E CA 0.461 56.871 56.400 0.016 0.000 0.938 1028 E CB 0.509 30.184 29.700 -0.043 0.000 0.933 1028 E HN 0.597 nan 8.360 nan 0.000 0.453 1029 G N 2.759 111.289 108.800 -0.450 0.000 2.570 1029 G HA2 0.424 4.385 3.960 0.000 0.000 0.310 1029 G HA3 0.424 4.385 3.960 0.000 0.000 0.310 1029 G C -1.360 172.724 174.900 -1.360 0.000 1.266 1029 G CA -0.170 44.517 45.100 -0.689 0.000 0.825 1029 G HN 0.639 nan 8.290 nan 0.000 0.483 1030 E N -0.990 118.670 120.200 -0.901 0.000 2.412 1030 E HA 0.588 4.938 4.350 0.000 0.000 0.279 1030 E C -1.621 174.828 176.600 -0.251 0.000 0.984 1030 E CA -0.891 55.100 56.400 -0.682 0.000 0.788 1030 E CB 2.669 32.055 29.700 -0.523 0.000 1.277 1030 E HN 0.572 nan 8.360 nan 0.000 0.455 1031 E N 2.165 122.173 120.200 -0.321 0.000 2.340 1031 E HA 0.283 4.633 4.350 0.000 0.000 0.273 1031 E C -1.854 174.582 176.600 -0.273 0.000 0.891 1031 E CA -0.817 55.508 56.400 -0.125 0.000 0.757 1031 E CB 1.473 31.191 29.700 0.031 0.000 1.231 1031 E HN 0.634 nan 8.360 nan 0.000 0.439 1032 W N 1.560 122.892 121.300 0.054 0.000 2.529 1032 W HA 0.671 5.331 4.660 -0.001 0.000 0.321 1032 W C 0.300 176.857 176.519 0.063 0.000 1.047 1032 W CA -0.437 56.969 57.345 0.103 0.000 1.216 1032 W CB 2.302 31.832 29.460 0.117 0.000 1.357 1032 W HN 0.701 nan 8.180 nan 0.000 0.489 1033 G N 0.881 109.897 108.800 0.360 0.000 2.725 1033 G HA2 0.727 4.687 3.960 0.000 0.000 0.288 1033 G HA3 0.727 4.687 3.960 0.000 0.000 0.288 1033 G C -1.466 173.560 174.900 0.211 0.000 1.399 1033 G CA -0.780 44.453 45.100 0.222 0.000 0.859 1033 G HN 0.751 nan 8.290 nan 0.000 0.479 1034 V N -2.799 117.205 119.914 0.151 0.000 3.130 1034 V HA 0.796 4.916 4.120 0.000 0.000 0.310 1034 V C -0.821 175.346 176.094 0.122 0.000 1.158 1034 V CA -1.541 60.838 62.300 0.132 0.000 1.029 1034 V CB 2.090 33.964 31.823 0.085 0.000 1.057 1034 V HN 0.738 nan 8.190 nan 0.000 0.436 1035 R N 2.146 122.721 120.500 0.125 0.000 2.278 1035 R HA 0.406 4.746 4.340 0.000 0.000 0.322 1035 R C -2.130 174.212 176.300 0.070 0.000 1.058 1035 R CA -1.604 54.567 56.100 0.118 0.000 0.991 1035 R CB 1.488 31.878 30.300 0.149 0.000 1.140 1035 R HN 0.570 nan 8.270 nan 0.000 0.518 1036 P HA -0.237 nan 4.420 nan 0.000 0.216 1036 P C 0.396 177.556 177.300 -0.233 0.000 1.154 1036 P CA 1.350 64.349 63.100 -0.169 0.000 0.865 1036 P CB 0.347 32.080 31.700 0.056 0.000 0.789 1037 D N -0.982 119.470 120.400 0.087 0.000 2.084 1037 D HA -0.106 4.534 4.640 0.000 0.000 0.194 1037 D C 2.330 178.745 176.300 0.192 0.000 0.990 1037 D CA 1.799 55.891 54.000 0.154 0.000 0.826 1037 D CB -1.296 39.631 40.800 0.211 0.000 0.971 1037 D HN 0.135 nan 8.370 nan 0.000 0.453 1038 G N 1.241 110.220 108.800 0.299 0.000 2.476 1038 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 1038 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 1038 G C 1.816 176.850 174.900 0.224 0.000 1.164 1038 G CA 0.554 45.869 45.100 0.359 0.000 0.768 1038 G HN 0.263 nan 8.290 nan 0.000 0.560 1039 I N -0.065 120.569 120.570 0.107 0.000 2.151 1039 I HA -0.212 3.959 4.170 0.000 0.000 0.243 1039 I C 2.426 178.653 176.117 0.183 0.000 1.080 1039 I CA 1.287 62.687 61.300 0.166 0.000 1.339 1039 I CB -0.310 37.665 38.000 -0.042 0.000 1.039 1039 I HN 0.090 nan 8.210 nan 0.000 0.409 1040 F N -0.254 119.815 119.950 0.198 0.000 2.407 1040 F HA -0.078 4.450 4.527 0.001 0.000 0.299 1040 F C 2.054 177.811 175.800 -0.072 0.000 1.097 1040 F CA 0.711 58.742 58.000 0.051 0.000 1.422 1040 F CB -0.957 37.997 39.000 -0.078 0.000 1.067 1040 F HN -0.051 nan 8.300 nan 0.000 0.539 1041 F N 0.221 120.283 119.950 0.186 0.000 2.163 1041 F HA -0.057 4.471 4.527 0.000 0.000 0.297 1041 F C 2.478 178.166 175.800 -0.188 0.000 1.094 1041 F CA 0.952 58.987 58.000 0.058 0.000 1.290 1041 F CB -1.191 37.883 39.000 0.123 0.000 1.017 1041 F HN -0.051 nan 8.300 nan 0.000 0.483 1042 A N -0.236 122.533 122.820 -0.085 0.000 1.873 1042 A HA -0.224 4.096 4.320 0.000 0.000 0.215 1042 A C 2.068 179.396 177.584 -0.427 0.000 1.186 1042 A CA 1.819 53.486 52.037 -0.617 0.000 0.616 1042 A CB -0.883 17.402 19.000 -1.192 0.000 0.823 1042 A HN 0.310 nan 8.150 nan 0.000 0.442 1043 E N 0.218 120.498 120.200 0.133 0.000 2.209 1043 E HA -0.106 4.244 4.350 0.000 0.000 0.196 1043 E C 1.850 178.601 176.600 0.253 0.000 0.993 1043 E CA 1.484 58.177 56.400 0.489 0.000 0.819 1043 E CB -0.352 29.724 29.700 0.626 0.000 0.745 1043 E HN 0.511 nan 8.360 nan 0.000 0.477 1044 A N 0.314 123.185 122.820 0.085 0.000 1.930 1044 A HA 0.128 4.448 4.320 0.000 0.000 0.215 1044 A C 2.377 179.928 177.584 -0.056 0.000 1.176 1044 A CA 1.439 53.492 52.037 0.026 0.000 0.632 1044 A CB -0.723 18.294 19.000 0.028 0.000 0.819 1044 A HN 0.365 nan 8.150 nan 0.000 0.445 1045 A N -1.330 121.337 122.820 -0.254 0.000 1.930 1045 A HA -0.064 4.257 4.320 0.000 0.000 0.217 1045 A C 2.123 179.650 177.584 -0.095 0.000 1.175 1045 A CA 1.601 53.434 52.037 -0.339 0.000 0.627 1045 A CB -0.760 17.589 19.000 -1.085 0.000 0.815 1045 A HN 0.721 nan 8.150 nan 0.000 0.443 1046 Y N 0.442 120.671 120.300 -0.118 0.000 2.133 1046 Y HA -0.196 4.354 4.550 0.001 0.000 0.287 1046 Y C 2.448 178.379 175.900 0.052 0.000 1.134 1046 Y CA 2.289 60.417 58.100 0.046 0.000 1.133 1046 Y CB -0.445 38.143 38.460 0.213 0.000 0.987 1046 Y HN 0.392 nan 8.280 nan 0.000 0.502 1047 Q N -0.211 119.619 119.800 0.050 0.000 2.224 1047 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 1047 Q C 2.270 178.214 176.000 -0.093 0.000 0.970 1047 Q CA 1.087 56.853 55.803 -0.061 0.000 0.865 1047 Q CB -0.086 28.699 28.738 0.078 0.000 0.922 1047 Q HN 0.492 nan 8.270 nan 0.000 0.445 1048 R N 0.176 120.639 120.500 -0.060 0.000 2.090 1048 R HA -0.047 4.294 4.340 0.000 0.000 0.228 1048 R C 2.249 178.506 176.300 -0.070 0.000 1.110 1048 R CA 0.756 56.826 56.100 -0.051 0.000 0.973 1048 R CB -0.123 30.161 30.300 -0.027 0.000 0.869 1048 R HN 0.143 nan 8.270 nan 0.000 0.440 1049 R N 1.296 121.737 120.500 -0.097 0.000 2.092 1049 R HA -0.094 4.247 4.340 0.000 0.000 0.231 1049 R C 1.883 178.103 176.300 -0.135 0.000 1.119 1049 R CA 1.363 57.408 56.100 -0.092 0.000 0.970 1049 R CB 0.082 30.340 30.300 -0.070 0.000 0.864 1049 R HN 0.052 nan 8.270 nan 0.000 0.440 1050 K N 0.109 120.366 120.400 -0.239 0.000 2.097 1050 K HA -0.131 4.190 4.320 0.000 0.000 0.205 1050 K C 2.036 178.568 176.600 -0.114 0.000 1.050 1050 K CA 1.013 57.171 56.287 -0.214 0.000 0.938 1050 K CB -0.052 32.259 32.500 -0.315 0.000 0.718 1050 K HN 0.101 nan 8.250 nan 0.000 0.442 1051 L N 1.548 122.714 121.223 -0.095 0.000 2.093 1051 L HA -0.138 4.202 4.340 0.000 0.000 0.208 1051 L C 2.026 178.872 176.870 -0.041 0.000 1.085 1051 L CA 1.618 56.424 54.840 -0.056 0.000 0.755 1051 L CB -0.275 41.758 42.059 -0.045 0.000 0.904 1051 L HN 0.158 nan 8.230 nan 0.000 0.435 1052 E N -0.710 119.466 120.200 -0.040 0.000 2.106 1052 E HA -0.181 4.169 4.350 0.000 0.000 0.192 1052 E C 2.199 178.785 176.600 -0.023 0.000 0.984 1052 E CA 0.784 57.169 56.400 -0.025 0.000 0.806 1052 E CB -0.071 29.618 29.700 -0.019 0.000 0.750 1052 E HN 0.450 nan 8.360 nan 0.000 0.458 1053 R N 0.204 120.685 120.500 -0.032 0.000 2.235 1053 R HA 0.043 4.383 4.340 0.000 0.000 0.213 1053 R C 2.113 178.399 176.300 -0.022 0.000 1.059 1053 R CA 0.489 56.574 56.100 -0.025 0.000 0.997 1053 R CB 0.072 30.354 30.300 -0.030 0.000 0.884 1053 R HN 0.202 nan 8.270 nan 0.000 0.462 1054 I N 0.030 120.583 120.570 -0.027 0.000 2.867 1054 I HA -0.106 4.064 4.170 0.000 0.000 0.265 1054 I C 1.493 177.600 176.117 -0.016 0.000 1.162 1054 I CA 0.893 62.181 61.300 -0.021 0.000 1.471 1054 I CB 0.178 38.163 38.000 -0.026 0.000 1.123 1054 I HN 0.143 nan 8.210 nan 0.000 0.440 1055 E N 0.847 121.037 120.200 -0.016 0.000 2.216 1055 E HA -0.068 4.282 4.350 0.000 0.000 0.192 1055 E C 2.173 178.768 176.600 -0.008 0.000 0.988 1055 E CA 0.924 57.317 56.400 -0.012 0.000 0.834 1055 E CB 0.064 29.757 29.700 -0.012 0.000 0.772 1055 E HN 0.431 nan 8.360 nan 0.000 0.479 1056 A N 0.904 123.719 122.820 -0.008 0.000 1.970 1056 A HA -0.070 4.251 4.320 0.000 0.000 0.216 1056 A C 1.975 179.557 177.584 -0.004 0.000 1.170 1056 A CA 0.754 52.788 52.037 -0.005 0.000 0.645 1056 A CB -0.103 18.894 19.000 -0.004 0.000 0.816 1056 A HN 0.022 nan 8.150 nan 0.000 0.447 1057 R N -0.525 119.972 120.500 -0.005 0.000 2.075 1057 R HA 0.004 4.344 4.340 0.000 0.000 0.232 1057 R C 1.964 178.262 176.300 -0.004 0.000 1.126 1057 R CA 1.151 57.248 56.100 -0.004 0.000 0.963 1057 R CB -0.347 29.951 30.300 -0.005 0.000 0.858 1057 R HN 0.361 nan 8.270 nan 0.000 0.435 1058 L N 0.092 121.311 121.223 -0.005 0.000 2.012 1058 L HA -0.187 4.154 4.340 0.000 0.000 0.210 1058 L C 2.369 179.237 176.870 -0.004 0.000 1.073 1058 L CA 1.680 56.517 54.840 -0.005 0.000 0.748 1058 L CB -0.929 41.126 42.059 -0.006 0.000 0.891 1058 L HN 0.246 nan 8.230 nan 0.000 0.431 1059 S N -0.806 114.892 115.700 -0.004 0.000 2.423 1059 S HA -0.052 4.419 4.470 0.000 0.000 0.231 1059 S C 1.922 176.521 174.600 -0.002 0.000 1.014 1059 S CA 1.018 59.216 58.200 -0.003 0.000 0.965 1059 S CB 0.112 63.310 63.200 -0.003 0.000 0.785 1059 S HN 0.464 nan 8.310 nan 0.000 0.495 1060 A N 0.607 123.426 122.820 -0.001 0.000 2.072 1060 A HA 0.316 4.637 4.320 0.000 0.000 0.216 1060 A C 1.912 179.496 177.584 -0.001 0.000 1.156 1060 A CA 0.439 52.476 52.037 -0.001 0.000 0.701 1060 A CB -0.294 18.706 19.000 -0.000 0.000 0.816 1060 A HN 0.554 nan 8.150 nan 0.000 0.458 1061 L N -0.659 120.564 121.223 -0.001 0.000 2.375 1061 L HA 0.079 4.419 4.340 0.000 0.000 0.215 1061 L C 0.830 177.700 176.870 -0.001 0.000 1.108 1061 L CA 0.301 55.141 54.840 -0.001 0.000 0.830 1061 L CB -0.224 41.835 42.059 -0.001 0.000 0.959 1061 L HN 0.388 nan 8.230 nan 0.000 0.457 1062 E N 0.000 120.199 120.200 -0.001 0.000 2.725 1062 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1062 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 1062 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 1062 E HN 0.000 nan 8.360 nan 0.000 0.440