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_F 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 GLMDEXSTNC RYAVLCYDKY PRMTDTVFSH DATA SEQUENCE NEIVEHTDEE GNVTTTEEPV YTEVVIHEEG EEWGVRPDGI FFAEAAYQRR DATA SEQUENCE KLERIEARLS ALEQ 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 0.000 175.317 175.328 -0.018 0.000 0.993 800 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 800 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 801 V N -0.270 119.686 119.914 0.070 0.000 3.078 801 V HA 0.955 4.785 4.120 -0.484 0.000 0.311 801 V C -0.197 175.913 176.094 0.027 0.000 1.138 801 V CA -0.531 61.793 62.300 0.041 0.000 1.007 801 V CB 2.246 34.080 31.823 0.018 0.000 1.045 801 V HN 0.962 nan 8.190 nan 0.000 0.432 802 T N 1.493 116.059 114.554 0.020 0.000 2.829 802 T HA 0.738 4.797 4.350 -0.484 0.000 0.280 802 T C -0.634 174.071 174.700 0.009 0.000 0.999 802 T CA -0.640 61.468 62.100 0.012 0.000 0.983 802 T CB 1.357 70.231 68.868 0.010 0.000 0.968 802 T HN 0.729 nan 8.240 nan 0.000 0.446 803 I N 3.593 124.167 120.570 0.007 0.000 2.353 803 I HA 0.465 4.344 4.170 -0.484 0.000 0.293 803 I C 0.899 177.019 176.117 0.005 0.000 0.992 803 I CA -0.570 60.734 61.300 0.006 0.000 1.268 803 I CB 1.121 39.125 38.000 0.007 0.000 1.387 803 I HN 0.734 nan 8.210 nan 0.000 0.478 812 R N 1.386 121.885 120.500 -0.000 0.000 2.579 812 R HA 0.558 4.608 4.340 -0.484 0.000 0.260 812 R C -1.403 174.897 176.300 0.001 0.000 1.103 812 R CA -0.117 55.983 56.100 -0.000 0.000 0.942 812 R CB 1.350 31.649 30.300 -0.001 0.000 1.251 812 R HN 0.081 nan 8.270 nan 0.000 0.450 813 S N 1.438 117.139 115.700 0.002 0.000 2.578 813 S HA 0.507 4.687 4.470 -0.484 0.000 0.283 813 S C -0.541 174.061 174.600 0.003 0.000 1.195 813 S CA -0.912 57.290 58.200 0.003 0.000 1.050 813 S CB 1.713 64.916 63.200 0.004 0.000 1.012 813 S HN 0.694 nan 8.310 nan 0.000 0.511 814 E N 0.922 121.124 120.200 0.004 0.000 2.246 814 E HA 0.487 4.546 4.350 -0.484 0.000 0.266 814 E C -1.539 175.063 176.600 0.005 0.000 0.880 814 E CA -0.745 55.658 56.400 0.004 0.000 0.762 814 E CB 2.170 31.871 29.700 0.002 0.000 1.180 814 E HN 0.462 nan 8.360 nan 0.000 0.416 815 V N 4.541 124.458 119.914 0.006 0.000 2.435 815 V HA 0.444 4.273 4.120 -0.484 0.000 0.290 815 V C -0.352 175.745 176.094 0.006 0.000 1.030 815 V CA -0.594 61.710 62.300 0.007 0.000 0.881 815 V CB 1.158 32.987 31.823 0.010 0.000 0.983 815 V HN 0.554 nan 8.190 nan 0.000 0.445 816 L N 5.660 126.886 121.223 0.005 0.000 2.381 816 L HA 0.591 4.640 4.340 -0.484 0.000 0.274 816 L C -0.405 176.468 176.870 0.005 0.000 0.988 816 L CA -0.304 54.539 54.840 0.005 0.000 0.824 816 L CB 1.915 43.977 42.059 0.004 0.000 1.263 816 L HN 0.523 nan 8.230 nan 0.000 0.410 817 M N 2.798 122.402 119.600 0.007 0.000 2.238 817 M HA 0.444 4.634 4.480 -0.484 0.000 0.350 817 M C -0.299 176.002 176.300 0.001 0.000 1.138 817 M CA -0.424 54.879 55.300 0.005 0.000 1.040 817 M CB 1.814 34.422 32.600 0.013 0.000 1.639 817 M HN 0.565 nan 8.290 nan 0.000 0.451 818 E N 0.993 121.186 120.200 -0.010 0.000 2.961 818 E HA 0.746 4.805 4.350 -0.484 0.000 0.254 818 E C 0.409 176.989 176.600 -0.033 0.000 1.192 818 E CA -0.259 56.132 56.400 -0.014 0.000 1.069 818 E CB 0.952 30.643 29.700 -0.015 0.000 1.338 818 E HN 0.874 nan 8.360 nan 0.000 0.596 819 G N 0.623 109.404 108.800 -0.032 0.000 2.750 819 G HA2 -0.343 3.326 3.960 -0.484 0.000 0.228 819 G HA3 -0.343 3.326 3.960 -0.484 0.000 0.228 819 G C 0.540 175.430 174.900 -0.017 0.000 1.367 819 G CA 0.359 45.429 45.100 -0.051 0.000 0.871 819 G HN 0.667 nan 8.290 nan 0.000 0.560 820 E N -1.013 119.186 120.200 -0.002 0.000 2.047 820 E HA 0.011 4.070 4.350 -0.484 0.000 0.191 820 E C 1.028 177.741 176.600 0.189 0.000 0.987 820 E CA 1.720 58.184 56.400 0.107 0.000 0.799 820 E CB -0.027 29.790 29.700 0.195 0.000 0.752 820 E HN 0.758 nan 8.360 nan 0.000 0.449 821 Y N -2.642 117.680 120.300 0.037 0.000 2.609 821 Y HA 0.705 4.964 4.550 -0.484 0.000 0.342 821 Y C -0.195 175.746 175.900 0.068 0.000 1.058 821 Y CA -1.104 57.027 58.100 0.051 0.000 1.055 821 Y CB 1.227 39.723 38.460 0.060 0.000 1.292 821 Y HN -0.126 nan 8.280 nan 0.000 0.476 822 G N 1.172 110.074 108.800 0.170 0.000 2.416 822 G HA2 0.530 4.200 3.960 -0.484 0.000 0.329 822 G HA3 0.530 4.200 3.960 -0.484 0.000 0.329 822 G C -2.407 172.645 174.900 0.253 0.000 1.173 822 G CA -0.707 44.456 45.100 0.105 0.000 0.929 822 G HN 0.690 nan 8.290 nan 0.000 0.475 823 F N 2.632 122.617 119.950 0.059 0.000 2.493 823 F HA 0.693 4.930 4.527 -0.484 0.000 0.329 823 F C -0.593 175.247 175.800 0.066 0.000 1.126 823 F CA -1.279 56.782 58.000 0.102 0.000 0.937 823 F CB 1.528 40.600 39.000 0.119 0.000 1.146 823 F HN 0.237 nan 8.300 nan 0.000 0.442 824 I N 6.412 126.638 120.570 -0.572 0.000 2.420 824 I HA 0.506 4.386 4.170 -0.484 0.000 0.282 824 I C 0.099 175.833 176.117 -0.637 0.000 1.019 824 I CA -0.430 60.635 61.300 -0.392 0.000 1.130 824 I CB 1.129 39.067 38.000 -0.103 0.000 1.262 824 I HN 0.763 nan 8.210 nan 0.000 0.454 825 G N 4.362 112.853 108.800 -0.516 0.000 3.042 825 G HA2 0.650 4.319 3.960 -0.484 0.000 0.278 825 G HA3 0.650 4.319 3.960 -0.484 0.000 0.278 825 G C -1.506 173.361 174.900 -0.054 0.000 1.371 825 G CA -0.531 44.389 45.100 -0.301 0.000 1.009 825 G HN 0.338 nan 8.290 nan 0.000 0.523 826 K N 0.366 120.764 120.400 -0.002 0.000 2.413 826 K HA 0.531 4.561 4.320 -0.484 0.000 0.257 826 K C 0.480 177.092 176.600 0.018 0.000 0.946 826 K CA -0.448 55.823 56.287 -0.027 0.000 0.823 826 K CB 1.205 33.656 32.500 -0.082 0.000 1.109 826 K HN 0.695 nan 8.250 nan 0.000 0.427 827 S N 3.825 119.530 115.700 0.008 0.000 2.589 827 S HA 0.264 4.443 4.470 -0.484 0.000 0.265 827 S C 0.590 175.189 174.600 -0.002 0.000 1.342 827 S CA -0.652 57.557 58.200 0.014 0.000 1.005 827 S CB 0.087 63.288 63.200 0.002 0.000 0.909 827 S HN 0.560 nan 8.310 nan 0.000 0.555 828 I N 2.481 123.053 120.570 0.004 0.000 2.581 828 I HA 0.159 4.038 4.170 -0.484 0.000 0.285 828 I C -2.045 174.064 176.117 -0.012 0.000 1.129 828 I CA -1.624 59.674 61.300 -0.003 0.000 1.397 828 I CB -0.265 37.736 38.000 0.002 0.000 1.399 828 I HN 0.457 nan 8.210 nan 0.000 0.537 829 P HA 0.046 nan 4.420 nan 0.000 0.267 829 P C 0.677 177.968 177.300 -0.015 0.000 1.205 829 P CA 0.037 63.122 63.100 -0.025 0.000 0.765 829 P CB 0.647 32.327 31.700 -0.034 0.000 0.828 830 T N 0.505 115.052 114.554 -0.013 0.000 2.708 830 T HA -0.116 3.943 4.350 -0.484 0.000 0.266 830 T C 1.051 175.748 174.700 -0.005 0.000 1.037 830 T CA 1.546 63.642 62.100 -0.007 0.000 1.146 830 T CB -0.300 68.565 68.868 -0.005 0.000 0.865 830 T HN 0.447 nan 8.240 nan 0.000 0.435 831 D N 0.404 120.800 120.400 -0.006 0.000 2.290 831 D HA 0.072 4.421 4.640 -0.484 0.000 0.224 831 D C 0.956 177.253 176.300 -0.005 0.000 0.967 831 D CA 0.726 54.724 54.000 -0.004 0.000 0.893 831 D CB -0.175 40.625 40.800 -0.001 0.000 1.037 831 D HN 0.151 nan 8.370 nan 0.000 0.477 832 N N 0.516 119.210 118.700 -0.011 0.000 3.012 832 N HA 0.194 4.643 4.740 -0.484 0.000 0.270 832 N C -2.251 173.248 175.510 -0.018 0.000 1.469 832 N CA -1.748 51.294 53.050 -0.012 0.000 0.928 832 N CB 1.377 39.856 38.487 -0.013 0.000 1.219 832 N HN -0.225 nan 8.380 nan 0.000 0.492 833 P HA -0.045 nan 4.420 nan 0.000 0.223 833 P C 0.679 177.974 177.300 -0.008 0.000 1.144 833 P CA 0.673 63.766 63.100 -0.011 0.000 0.783 833 P CB 0.287 31.985 31.700 -0.004 0.000 0.771 834 A N -0.491 122.326 122.820 -0.004 0.000 2.206 834 A HA 0.181 4.210 4.320 -0.484 0.000 0.211 834 A C 2.072 179.659 177.584 0.005 0.000 1.158 834 A CA 1.269 53.310 52.037 0.007 0.000 0.761 834 A CB -1.132 17.875 19.000 0.010 0.000 0.801 834 A HN 0.300 nan 8.150 nan 0.000 0.473 835 G N -1.337 107.448 108.800 -0.026 0.000 3.159 835 G HA2 0.179 3.849 3.960 -0.484 0.000 0.232 835 G HA3 0.179 3.849 3.960 -0.484 0.000 0.232 835 G C 0.512 175.344 174.900 -0.113 0.000 1.116 835 G CA -0.096 44.965 45.100 -0.066 0.000 0.767 835 G HN 0.525 nan 8.290 nan 0.000 0.547 836 Q N 1.480 121.235 119.800 -0.075 0.000 2.320 836 Q HA 0.142 4.191 4.340 -0.484 0.000 0.311 836 Q C 0.249 176.164 176.000 -0.142 0.000 1.083 836 Q CA 0.457 56.206 55.803 -0.090 0.000 1.001 836 Q CB 0.142 28.856 28.738 -0.039 0.000 1.074 836 Q HN 0.614 nan 8.270 nan 0.000 0.379 837 R N 3.000 123.374 120.500 -0.209 0.000 2.825 837 R HA 0.424 4.474 4.340 -0.484 0.000 0.274 837 R C -1.691 174.421 176.300 -0.314 0.000 1.026 837 R CA -0.849 55.070 56.100 -0.302 0.000 0.867 837 R CB 0.612 30.587 30.300 -0.542 0.000 1.268 837 R HN 0.471 nan 8.270 nan 0.000 0.491 838 I N 2.223 122.588 120.570 -0.342 0.000 2.474 838 I HA 0.439 4.318 4.170 -0.484 0.000 0.294 838 I C -0.232 175.556 176.117 -0.549 0.000 1.005 838 I CA -1.231 59.787 61.300 -0.469 0.000 1.113 838 I CB 2.101 39.757 38.000 -0.574 0.000 1.289 838 I HN 0.445 nan 8.210 nan 0.000 0.436 839 I N 5.841 126.087 120.570 -0.541 0.000 2.328 839 I HA 0.298 4.178 4.170 -0.484 0.000 0.287 839 I C -0.825 175.022 176.117 -0.451 0.000 1.012 839 I CA -0.362 60.706 61.300 -0.386 0.000 1.195 839 I CB 0.748 38.613 38.000 -0.225 0.000 1.350 839 I HN 0.291 nan 8.210 nan 0.000 0.464 840 F N 5.486 125.393 119.950 -0.072 0.000 2.404 840 F HA 0.458 4.693 4.527 -0.487 0.000 0.345 840 F C 0.331 176.111 175.800 -0.033 0.000 1.110 840 F CA -0.506 57.463 58.000 -0.052 0.000 1.130 840 F CB 1.283 40.254 39.000 -0.048 0.000 1.129 840 F HN 0.368 nan 8.300 nan 0.000 0.500 841 C N 2.205 121.582 119.300 0.128 0.000 2.535 841 C HA 0.622 4.792 4.460 -0.484 0.000 0.319 841 C C 1.248 176.269 174.990 0.052 0.000 1.171 841 C CA -0.424 58.632 59.018 0.063 0.000 1.394 841 C CB 0.771 28.517 27.740 0.010 0.000 1.990 841 C HN 1.027 nan 8.230 nan 0.000 0.466 842 G N 2.856 111.679 108.800 0.038 0.000 2.813 842 G HA2 0.405 4.074 3.960 -0.484 0.000 0.209 842 G HA3 0.405 4.074 3.960 -0.484 0.000 0.209 842 G C 0.660 175.565 174.900 0.007 0.000 1.150 842 G CA 0.845 45.958 45.100 0.021 0.000 0.785 842 G HN 1.095 nan 8.290 nan 0.000 0.535 843 G N -0.338 108.463 108.800 0.002 0.000 3.016 843 G HA2 0.460 4.129 3.960 -0.484 0.000 0.270 843 G HA3 0.460 4.129 3.960 -0.484 0.000 0.270 843 G C 0.745 175.635 174.900 -0.018 0.000 1.352 843 G CA 0.118 45.211 45.100 -0.011 0.000 1.060 843 G HN 0.061 nan 8.290 nan 0.000 0.538 844 E N -0.724 119.460 120.200 -0.026 0.000 2.385 844 E HA 0.138 4.197 4.350 -0.484 0.000 0.194 844 E C 0.950 177.522 176.600 -0.046 0.000 1.013 844 E CA 0.521 56.903 56.400 -0.029 0.000 0.866 844 E CB 0.232 29.917 29.700 -0.025 0.000 0.832 844 E HN 0.464 nan 8.360 nan 0.000 0.500 845 G N -0.179 108.579 108.800 -0.070 0.000 2.600 845 G HA2 0.272 3.942 3.960 -0.484 0.000 0.303 845 G HA3 0.272 3.942 3.960 -0.484 0.000 0.303 845 G C 0.135 174.947 174.900 -0.148 0.000 1.253 845 G CA -0.104 44.927 45.100 -0.115 0.000 0.974 845 G HN -0.028 nan 8.290 nan 0.000 0.483 846 T N -0.559 113.872 114.554 -0.205 0.000 3.035 846 T HA 0.028 4.087 4.350 -0.484 0.000 0.268 846 T C 1.524 176.024 174.700 -0.332 0.000 1.109 846 T CA 1.268 63.259 62.100 -0.181 0.000 1.119 846 T CB -0.326 68.491 68.868 -0.084 0.000 0.900 846 T HN 0.518 nan 8.240 nan 0.000 0.503 847 S N 0.566 115.914 115.700 -0.586 0.000 2.545 847 S HA 0.227 4.406 4.470 -0.484 0.000 0.275 847 S C 1.637 176.120 174.600 -0.196 0.000 1.299 847 S CA 0.019 57.874 58.200 -0.575 0.000 1.048 847 S CB 1.044 63.838 63.200 -0.677 0.000 0.938 847 S HN 0.493 nan 8.310 nan 0.000 0.496 848 S N 2.955 118.612 115.700 -0.071 0.000 2.447 848 S HA -0.123 4.057 4.470 -0.484 0.000 0.233 848 S C 1.865 176.461 174.600 -0.005 0.000 1.006 848 S CA 1.273 59.469 58.200 -0.006 0.000 0.957 848 S CB -1.304 61.926 63.200 0.049 0.000 0.773 848 S HN 0.972 nan 8.310 nan 0.000 0.507 849 T N -1.537 113.012 114.554 -0.009 0.000 2.946 849 T HA -0.086 3.973 4.350 -0.484 0.000 0.271 849 T C 1.647 176.336 174.700 -0.018 0.000 1.104 849 T CA 1.752 63.851 62.100 -0.001 0.000 1.114 849 T CB -1.135 67.741 68.868 0.013 0.000 0.867 849 T HN 0.382 nan 8.240 nan 0.000 0.513 850 T N 0.814 115.343 114.554 -0.041 0.000 2.985 850 T HA 0.459 4.518 4.350 -0.484 0.000 0.266 850 T C 0.805 175.490 174.700 -0.025 0.000 1.076 850 T CA 0.990 63.064 62.100 -0.042 0.000 1.135 850 T CB -0.427 68.398 68.868 -0.072 0.000 0.890 850 T HN 0.878 nan 8.240 nan 0.000 0.480 851 G N -0.344 108.446 108.800 -0.016 0.000 2.328 851 G HA2 0.492 4.161 3.960 -0.484 0.000 0.299 851 G HA3 0.492 4.161 3.960 -0.484 0.000 0.299 851 G C -1.184 173.721 174.900 0.008 0.000 1.435 851 G CA -0.476 44.621 45.100 -0.005 0.000 0.865 851 G HN 0.276 nan 8.290 nan 0.000 0.601 852 A N -0.272 122.555 122.820 0.012 0.000 2.531 852 A HA 0.577 4.606 4.320 -0.484 0.000 0.236 852 A C 0.403 178.023 177.584 0.060 0.000 1.062 852 A CA 0.657 52.713 52.037 0.031 0.000 0.760 852 A CB 0.169 19.179 19.000 0.017 0.000 0.995 852 A HN 0.693 nan 8.150 nan 0.000 0.501 853 Q N 0.474 120.328 119.800 0.091 0.000 2.372 853 Q HA 0.633 4.682 4.340 -0.484 0.000 0.273 853 Q C -1.428 174.653 176.000 0.135 0.000 1.078 853 Q CA -0.426 55.439 55.803 0.104 0.000 0.806 853 Q CB 2.549 31.334 28.738 0.078 0.000 1.332 853 Q HN 0.714 nan 8.270 nan 0.000 0.435 854 I N 1.591 122.248 120.570 0.146 0.000 2.418 854 I HA 0.349 4.229 4.170 -0.484 0.000 0.287 854 I C -0.681 175.509 176.117 0.123 0.000 1.008 854 I CA -0.506 60.852 61.300 0.096 0.000 1.104 854 I CB 2.167 40.211 38.000 0.074 0.000 1.264 854 I HN 0.483 nan 8.210 nan 0.000 0.438 855 T N 7.209 121.778 114.554 0.026 0.000 2.770 855 T HA 0.547 4.606 4.350 -0.484 0.000 0.283 855 T C -0.200 174.508 174.700 0.013 0.000 0.988 855 T CA -0.482 61.599 62.100 -0.032 0.000 0.957 855 T CB 1.007 69.811 68.868 -0.108 0.000 0.930 855 T HN 0.272 nan 8.240 nan 0.000 0.443 856 L N 3.921 125.137 121.223 -0.011 0.000 2.272 856 L HA 0.475 4.525 4.340 -0.484 0.000 0.289 856 L C -0.673 176.188 176.870 -0.014 0.000 1.032 856 L CA -1.022 53.858 54.840 0.067 0.000 0.810 856 L CB 0.532 42.656 42.059 0.107 0.000 1.205 856 L HN 0.651 nan 8.230 nan 0.000 0.422 857 Y N 1.215 121.493 120.300 -0.038 0.000 2.308 857 Y HA 0.428 4.690 4.550 -0.480 0.000 0.329 857 Y C 1.196 177.082 175.900 -0.022 0.000 1.111 857 Y CA -0.559 57.518 58.100 -0.038 0.000 1.179 857 Y CB 1.506 39.946 38.460 -0.034 0.000 1.201 857 Y HN 0.651 nan 8.280 nan 0.000 0.483 858 G N 0.652 109.503 108.800 0.086 0.000 2.606 858 G HA2 0.321 3.990 3.960 -0.484 0.000 0.252 858 G HA3 0.321 3.990 3.960 -0.484 0.000 0.252 858 G C 0.795 175.739 174.900 0.073 0.000 1.206 858 G CA -0.097 45.040 45.100 0.061 0.000 0.861 858 G HN 0.870 nan 8.290 nan 0.000 0.561 859 A N 0.718 123.570 122.820 0.053 0.000 1.933 859 A HA -0.123 3.906 4.320 -0.484 0.000 0.218 859 A C 2.121 179.725 177.584 0.034 0.000 1.175 859 A CA 1.843 53.904 52.037 0.041 0.000 0.628 859 A CB -0.556 18.463 19.000 0.031 0.000 0.814 859 A HN 0.707 nan 8.150 nan 0.000 0.444 860 N N 0.317 119.035 118.700 0.030 0.000 2.520 860 N HA -0.077 4.372 4.740 -0.484 0.000 0.185 860 N C 0.690 176.216 175.510 0.028 0.000 1.068 860 N CA 0.286 53.349 53.050 0.022 0.000 0.911 860 N CB -0.171 38.324 38.487 0.013 0.000 0.961 860 N HN 0.486 nan 8.380 nan 0.000 0.446 861 N N 0.604 119.333 118.700 0.048 0.000 2.518 861 N HA -0.008 4.442 4.740 -0.484 0.000 0.266 861 N C 0.671 176.221 175.510 0.066 0.000 1.196 861 N CA 0.360 53.454 53.050 0.073 0.000 0.947 861 N CB 0.809 39.388 38.487 0.154 0.000 1.098 861 N HN -0.015 nan 8.380 nan 0.000 0.450 862 T N 1.254 115.844 114.554 0.060 0.000 2.649 862 T HA -0.191 3.868 4.350 -0.484 0.000 0.268 862 T C -0.044 174.669 174.700 0.021 0.000 1.036 862 T CA 1.386 63.509 62.100 0.038 0.000 1.157 862 T CB -0.186 68.707 68.868 0.041 0.000 0.861 862 T HN 0.567 nan 8.240 nan 0.000 0.445 863 D N 2.204 122.623 120.400 0.031 0.000 2.564 863 D HA 0.246 4.596 4.640 -0.484 0.000 0.226 863 D C -0.368 175.896 176.300 -0.060 0.000 1.149 863 D CA 0.044 53.999 54.000 -0.075 0.000 0.994 863 D CB 0.497 41.150 40.800 -0.246 0.000 1.029 863 D HN 0.112 nan 8.370 nan 0.000 0.517 864 S N 1.352 117.040 115.700 -0.020 0.000 2.596 864 S HA -0.085 4.095 4.470 -0.484 0.000 0.298 864 S C 1.029 175.626 174.600 -0.005 0.000 1.255 864 S CA 0.148 58.353 58.200 0.008 0.000 1.083 864 S CB -0.010 63.193 63.200 0.004 0.000 0.837 864 S HN 0.468 nan 8.310 nan 0.000 0.499 865 R N 0.567 121.094 120.500 0.044 0.000 3.875 865 R HA -0.186 3.864 4.340 -0.484 0.000 0.321 865 R C 0.269 176.572 176.300 0.005 0.000 1.196 865 R CA 0.910 57.037 56.100 0.044 0.000 0.868 865 R CB -1.562 28.751 30.300 0.021 0.000 1.333 865 R HN 0.737 nan 8.270 nan 0.000 0.522 866 R N 1.528 121.975 120.500 -0.088 0.000 2.594 866 R HA 0.353 4.402 4.340 -0.484 0.000 0.272 866 R C -0.120 176.149 176.300 -0.050 0.000 1.074 866 R CA 0.062 56.004 56.100 -0.264 0.000 1.105 866 R CB 0.544 30.367 30.300 -0.795 0.000 1.008 866 R HN 0.165 nan 8.270 nan 0.000 0.472 867 I N 3.905 124.446 120.570 -0.049 0.000 2.509 867 I HA 0.294 4.173 4.170 -0.484 0.000 0.293 867 I C -0.813 175.239 176.117 -0.109 0.000 1.020 867 I CA -1.171 60.101 61.300 -0.047 0.000 1.088 867 I CB 2.256 40.162 38.000 -0.158 0.000 1.267 867 I HN 0.326 nan 8.210 nan 0.000 0.430 868 V N 6.533 126.396 119.914 -0.085 0.000 2.407 868 V HA 0.329 4.159 4.120 -0.484 0.000 0.291 868 V C -1.108 174.924 176.094 -0.103 0.000 1.018 868 V CA -0.594 61.707 62.300 0.001 0.000 0.842 868 V CB 1.310 33.247 31.823 0.191 0.000 0.996 868 V HN 0.429 nan 8.190 nan 0.000 0.426 869 Y N 3.562 123.939 120.300 0.128 0.000 2.434 869 Y HA 0.467 4.724 4.550 -0.488 0.000 0.341 869 Y C 0.580 176.641 175.900 0.268 0.000 0.965 869 Y CA -0.476 57.722 58.100 0.163 0.000 1.205 869 Y CB 0.843 39.321 38.460 0.030 0.000 1.121 869 Y HN 0.529 nan 8.280 nan 0.000 0.507 870 N N 2.772 121.686 118.700 0.358 0.000 2.511 870 N HA 0.573 5.022 4.740 -0.484 0.000 0.249 870 N C -0.608 175.014 175.510 0.186 0.000 0.971 870 N CA -0.141 53.075 53.050 0.277 0.000 0.938 870 N CB 1.311 39.903 38.487 0.176 0.000 1.131 870 N HN 0.910 nan 8.380 nan 0.000 0.505 871 G N 1.164 110.007 108.800 0.072 0.000 2.660 871 G HA2 0.207 3.877 3.960 -0.484 0.000 0.290 871 G HA3 0.207 3.877 3.960 -0.484 0.000 0.290 871 G C -0.403 174.365 174.900 -0.221 0.000 1.432 871 G CA -0.452 44.558 45.100 -0.151 0.000 0.807 871 G HN 0.344 nan 8.290 nan 0.000 0.485 872 D N -0.227 120.075 120.400 -0.163 0.000 2.354 872 D HA 0.135 4.485 4.640 -0.484 0.000 0.209 872 D C 0.312 176.526 176.300 -0.143 0.000 1.015 872 D CA 0.897 54.831 54.000 -0.109 0.000 0.867 872 D CB 0.833 41.600 40.800 -0.056 0.000 0.933 872 D HN 0.523 nan 8.370 nan 0.000 0.520 873 E N -0.047 120.010 120.200 -0.238 0.000 2.308 873 E HA 0.260 4.319 4.350 -0.484 0.000 0.275 873 E C -0.792 175.595 176.600 -0.354 0.000 0.890 873 E CA -0.626 55.652 56.400 -0.204 0.000 0.754 873 E CB 2.093 31.728 29.700 -0.108 0.000 1.207 873 E HN 0.045 nan 8.360 nan 0.000 0.426 874 H N 2.851 121.926 119.070 0.009 0.000 2.718 874 H HA 0.333 4.597 4.556 -0.486 0.000 0.295 874 H C -0.786 174.516 175.328 -0.045 0.000 1.051 874 H CA -0.399 55.630 56.048 -0.032 0.000 1.260 874 H CB 0.580 30.384 29.762 0.071 0.000 1.403 874 H HN 0.300 nan 8.280 nan 0.000 0.488 875 L N 4.264 125.441 121.223 -0.076 0.000 2.294 875 L HA 0.335 4.384 4.340 -0.484 0.000 0.283 875 L C -0.447 176.316 176.870 -0.179 0.000 1.015 875 L CA -0.610 54.199 54.840 -0.052 0.000 0.831 875 L CB 0.807 42.836 42.059 -0.049 0.000 1.217 875 L HN 0.320 nan 8.230 nan 0.000 0.420 876 F N 2.379 122.333 119.950 0.006 0.000 2.391 876 F HA 0.369 4.602 4.527 -0.489 0.000 0.359 876 F C 0.508 176.304 175.800 -0.006 0.000 1.122 876 F CA -0.144 57.853 58.000 -0.005 0.000 1.120 876 F CB 1.294 40.281 39.000 -0.022 0.000 1.142 876 F HN 0.476 nan 8.300 nan 0.000 0.483 877 Q N 1.655 121.518 119.800 0.105 0.000 2.309 877 Q HA 0.426 4.476 4.340 -0.484 0.000 0.264 877 Q C 0.286 176.325 176.000 0.064 0.000 1.008 877 Q CA -0.315 55.525 55.803 0.061 0.000 0.853 877 Q CB 1.551 30.297 28.738 0.014 0.000 1.314 877 Q HN 0.798 nan 8.270 nan 0.000 0.448 878 S N -0.253 115.475 115.700 0.048 0.000 2.857 878 S HA -0.198 3.982 4.470 -0.484 0.000 0.268 878 S C -0.511 174.113 174.600 0.040 0.000 1.297 878 S CA 0.816 59.038 58.200 0.036 0.000 1.280 878 S CB -1.747 61.471 63.200 0.029 0.000 1.562 878 S HN 1.064 nan 8.310 nan 0.000 0.661 879 A N 0.297 123.149 122.820 0.053 0.000 2.594 879 A HA 0.569 4.598 4.320 -0.484 0.000 0.296 879 A C -1.348 176.257 177.584 0.035 0.000 1.056 879 A CA -0.784 51.278 52.037 0.042 0.000 0.693 879 A CB 0.747 19.775 19.000 0.047 0.000 1.278 879 A HN 0.066 nan 8.150 nan 0.000 0.408 880 D N 0.599 121.001 120.400 0.004 0.000 2.419 880 D HA 0.251 4.600 4.640 -0.484 0.000 0.236 880 D C 0.178 176.440 176.300 -0.063 0.000 1.165 880 D CA 0.360 54.345 54.000 -0.026 0.000 0.882 880 D CB 0.816 41.596 40.800 -0.032 0.000 1.201 880 D HN 0.221 nan 8.370 nan 0.000 0.443 881 V N 2.957 122.786 119.914 -0.141 0.000 2.389 881 V HA 0.101 3.931 4.120 -0.484 0.000 0.264 881 V C 0.659 176.648 176.094 -0.175 0.000 1.049 881 V CA 0.138 62.275 62.300 -0.270 0.000 0.932 881 V CB 0.092 31.622 31.823 -0.487 0.000 1.011 881 V HN 0.285 nan 8.190 nan 0.000 0.475 882 K N 5.434 125.759 120.400 -0.124 0.000 2.328 882 K HA 0.652 4.681 4.320 -0.484 0.000 0.246 882 K C -2.433 174.144 176.600 -0.037 0.000 0.955 882 K CA -1.638 54.608 56.287 -0.069 0.000 0.817 882 K CB 2.051 34.523 32.500 -0.047 0.000 1.208 882 K HN 0.462 nan 8.250 nan 0.000 0.432 883 P HA 0.081 nan 4.420 nan 0.000 0.282 883 P C -0.075 177.267 177.300 0.070 0.000 1.249 883 P CA -0.326 62.795 63.100 0.036 0.000 0.806 883 P CB 0.584 32.301 31.700 0.027 0.000 0.984 884 Y N 2.875 123.171 120.300 -0.006 0.000 2.145 884 Y HA -0.184 4.074 4.550 -0.487 0.000 0.286 884 Y C 0.831 176.731 175.900 -0.001 0.000 1.145 884 Y CA 1.635 59.735 58.100 -0.000 0.000 1.148 884 Y CB -0.056 38.408 38.460 0.007 0.000 0.981 884 Y HN 0.451 nan 8.280 nan 0.000 0.507 885 N N -0.529 118.275 118.700 0.173 0.000 2.604 885 N HA 0.135 4.584 4.740 -0.484 0.000 0.297 885 N C -1.566 173.961 175.510 0.028 0.000 1.266 885 N CA -0.609 52.490 53.050 0.082 0.000 0.961 885 N CB 0.461 39.030 38.487 0.138 0.000 1.166 885 N HN -0.041 nan 8.380 nan 0.000 0.601 886 D N 0.267 120.677 120.400 0.016 0.000 2.373 886 D HA 0.222 4.571 4.640 -0.484 0.000 0.227 886 D C -0.772 175.537 176.300 0.015 0.000 1.091 886 D CA -0.060 53.943 54.000 0.006 0.000 0.840 886 D CB -0.116 40.680 40.800 -0.006 0.000 1.060 886 D HN 0.515 nan 8.370 nan 0.000 0.502 887 N N 2.769 121.479 118.700 0.017 0.000 2.754 887 N HA -0.206 4.243 4.740 -0.484 0.000 0.248 887 N C 0.385 175.908 175.510 0.023 0.000 1.093 887 N CA 1.218 54.279 53.050 0.019 0.000 0.699 887 N CB -1.063 37.433 38.487 0.015 0.000 1.016 887 N HN 0.268 nan 8.380 nan 0.000 0.552 888 V N -4.872 115.059 119.914 0.029 0.000 3.473 888 V HA 0.438 4.267 4.120 -0.484 0.000 0.253 888 V C 0.933 177.045 176.094 0.029 0.000 1.340 888 V CA 1.156 63.474 62.300 0.030 0.000 1.103 888 V CB 0.568 32.413 31.823 0.036 0.000 0.881 888 V HN 0.448 nan 8.190 nan 0.000 0.451 889 T N -0.676 113.898 114.554 0.033 0.000 2.942 889 T HA 0.909 4.969 4.350 -0.484 0.000 0.289 889 T C -0.275 174.442 174.700 0.030 0.000 1.044 889 T CA -0.037 62.082 62.100 0.031 0.000 1.023 889 T CB 2.051 70.941 68.868 0.036 0.000 1.123 889 T HN 1.059 nan 8.240 nan 0.000 0.512 890 A N 1.023 123.862 122.820 0.030 0.000 2.386 890 A HA 0.785 4.814 4.320 -0.484 0.000 0.308 890 A C -0.763 176.855 177.584 0.056 0.000 1.128 890 A CA -1.079 50.981 52.037 0.038 0.000 0.789 890 A CB 1.098 20.118 19.000 0.033 0.000 1.325 890 A HN 0.894 nan 8.150 nan 0.000 0.437 891 L N 2.100 123.371 121.223 0.080 0.000 2.260 891 L HA 0.540 4.589 4.340 -0.484 0.000 0.289 891 L C 1.064 178.058 176.870 0.207 0.000 1.057 891 L CA 0.883 55.820 54.840 0.162 0.000 0.811 891 L CB 0.488 42.620 42.059 0.122 0.000 1.184 891 L HN 1.365 nan 8.230 nan 0.000 0.429 892 G N 2.844 111.759 108.800 0.191 0.000 2.750 892 G HA2 0.118 3.787 3.960 -0.484 0.000 0.228 892 G HA3 0.118 3.787 3.960 -0.484 0.000 0.228 892 G C -0.233 174.626 174.900 -0.067 0.000 1.367 892 G CA -0.455 44.614 45.100 -0.051 0.000 0.871 892 G HN 1.095 nan 8.290 nan 0.000 0.560 893 G N -2.555 106.169 108.800 -0.126 0.000 2.559 893 G HA2 0.746 4.416 3.960 -0.484 0.000 0.291 893 G HA3 0.746 4.416 3.960 -0.484 0.000 0.291 893 G C -1.945 172.862 174.900 -0.155 0.000 1.424 893 G CA 0.444 45.476 45.100 -0.114 0.000 0.786 893 G HN 0.612 nan 8.290 nan 0.000 0.485 894 P HA -0.061 nan 4.420 nan 0.000 0.216 894 P C 1.503 178.577 177.300 -0.378 0.000 1.153 894 P CA 2.002 65.004 63.100 -0.162 0.000 0.858 894 P CB 0.410 32.081 31.700 -0.049 0.000 0.789 895 S N -2.331 113.009 115.700 -0.600 0.000 2.578 895 S HA 0.181 4.361 4.470 -0.484 0.000 0.231 895 S C 0.377 174.646 174.600 -0.551 0.000 0.994 895 S CA -0.428 57.243 58.200 -0.882 0.000 0.956 895 S CB -0.639 61.630 63.200 -1.552 0.000 0.870 895 S HN 0.051 nan 8.310 nan 0.000 0.494 896 N N 2.287 120.764 118.700 -0.371 0.000 2.765 896 N HA 0.219 4.668 4.740 -0.484 0.000 0.277 896 N C -1.128 174.166 175.510 -0.361 0.000 1.750 896 N CA -0.214 52.642 53.050 -0.325 0.000 0.827 896 N CB 1.011 39.340 38.487 -0.262 0.000 1.200 896 N HN 0.221 nan 8.380 nan 0.000 0.494 897 R N 0.289 120.604 120.500 -0.309 0.000 2.441 897 R HA 0.338 4.388 4.340 -0.484 0.000 0.284 897 R C -0.325 175.816 176.300 -0.265 0.000 1.070 897 R CA -0.206 55.756 56.100 -0.230 0.000 1.047 897 R CB 0.873 31.087 30.300 -0.143 0.000 1.016 897 R HN 0.095 nan 8.270 nan 0.000 0.477 898 F N 0.665 120.593 119.950 -0.036 0.000 2.396 898 F HA 0.062 4.556 4.527 -0.056 0.000 0.343 898 F C 2.002 177.794 175.800 -0.014 0.000 1.104 898 F CA -0.219 57.773 58.000 -0.013 0.000 1.161 898 F CB 1.380 40.382 39.000 0.003 0.000 1.146 898 F HN 0.655 nan 8.300 nan 0.000 0.522 899 T N -1.469 113.203 114.554 0.196 0.000 2.684 899 T HA -0.039 4.020 4.350 -0.484 0.000 0.267 899 T C 0.588 175.349 174.700 0.101 0.000 1.036 899 T CA 1.756 63.916 62.100 0.099 0.000 1.148 899 T CB -0.422 68.502 68.868 0.094 0.000 0.863 899 T HN 0.606 nan 8.240 nan 0.000 0.436 900 T N -0.201 114.422 114.554 0.116 0.000 2.665 900 T HA 0.690 4.749 4.350 -0.484 0.000 0.303 900 T C -1.687 173.010 174.700 -0.005 0.000 1.334 900 T CA -0.603 61.509 62.100 0.020 0.000 1.011 900 T CB 1.425 70.222 68.868 -0.119 0.000 1.573 900 T HN 0.543 nan 8.240 nan 0.000 0.492 901 A N 0.351 123.118 122.820 -0.088 0.000 2.343 901 A HA 0.750 4.780 4.320 -0.484 0.000 0.308 901 A C -1.783 175.725 177.584 -0.127 0.000 1.092 901 A CA -0.660 51.334 52.037 -0.072 0.000 0.751 901 A CB 0.605 19.566 19.000 -0.065 0.000 1.203 901 A HN 0.740 nan 8.150 nan 0.000 0.452 902 Y N 2.458 122.738 120.300 -0.034 0.000 2.367 902 Y HA 0.539 4.792 4.550 -0.495 0.000 0.342 902 Y C 0.129 176.016 175.900 -0.022 0.000 0.979 902 Y CA 0.151 58.240 58.100 -0.017 0.000 1.161 902 Y CB 0.965 39.417 38.460 -0.013 0.000 1.155 902 Y HN 0.523 nan 8.280 nan 0.000 0.503 903 L N 1.181 122.453 121.223 0.081 0.000 2.301 903 L HA 0.611 4.660 4.340 -0.484 0.000 0.264 903 L C 1.067 177.967 176.870 0.049 0.000 1.016 903 L CA -0.707 54.162 54.840 0.048 0.000 0.821 903 L CB 2.091 44.158 42.059 0.015 0.000 1.346 903 L HN 0.731 nan 8.230 nan 0.000 0.429 904 G N -0.521 108.300 108.800 0.035 0.000 2.833 904 G HA2 0.136 3.806 3.960 -0.484 0.000 0.210 904 G HA3 0.136 3.806 3.960 -0.484 0.000 0.210 904 G C 0.325 175.236 174.900 0.019 0.000 1.139 904 G CA 0.631 45.748 45.100 0.029 0.000 0.771 904 G HN 0.567 nan 8.290 nan 0.000 0.535 905 S N -0.481 115.229 115.700 0.015 0.000 2.651 905 S HA 0.543 4.723 4.470 -0.484 0.000 0.279 905 S C -1.171 173.436 174.600 0.011 0.000 1.148 905 S CA -0.944 57.263 58.200 0.012 0.000 0.837 905 S CB 1.819 65.026 63.200 0.011 0.000 1.138 905 S HN -0.049 nan 8.310 nan 0.000 0.478 906 N N 1.974 120.681 118.700 0.012 0.000 2.525 906 N HA 0.455 4.904 4.740 -0.484 0.000 0.271 906 N C -2.546 172.977 175.510 0.023 0.000 1.194 906 N CA -0.996 52.063 53.050 0.016 0.000 0.964 906 N CB -0.213 38.282 38.487 0.014 0.000 1.126 906 N HN 0.517 nan 8.380 nan 0.000 0.452 907 P HA 0.086 nan 4.420 nan 0.000 0.265 907 P C -0.313 177.013 177.300 0.044 0.000 1.187 907 P CA 0.350 63.471 63.100 0.035 0.000 0.766 907 P CB 0.513 32.240 31.700 0.045 0.000 0.820 908 I N 2.220 122.813 120.570 0.039 0.000 2.339 908 I HA 0.199 4.079 4.170 -0.484 0.000 0.290 908 I C -0.288 175.861 176.117 0.053 0.000 0.994 908 I CA -0.847 60.480 61.300 0.045 0.000 1.191 908 I CB 1.437 39.456 38.000 0.031 0.000 1.343 908 I HN -0.027 nan 8.210 nan 0.000 0.458 909 V N 5.210 125.167 119.914 0.073 0.000 2.370 909 V HA 0.505 4.335 4.120 -0.484 0.000 0.279 909 V C 0.117 176.246 176.094 0.059 0.000 1.029 909 V CA -0.245 62.100 62.300 0.075 0.000 0.870 909 V CB 1.489 33.381 31.823 0.114 0.000 0.984 909 V HN 0.804 nan 8.190 nan 0.000 0.451 910 T N 3.050 117.628 114.554 0.041 0.000 2.900 910 T HA 0.639 4.698 4.350 -0.484 0.000 0.303 910 T C 0.456 175.167 174.700 0.019 0.000 1.142 910 T CA 0.305 62.422 62.100 0.028 0.000 1.007 910 T CB 1.987 70.867 68.868 0.021 0.000 1.156 910 T HN 0.734 nan 8.240 nan 0.000 0.490 911 A N 3.039 125.866 122.820 0.011 0.000 2.308 911 A HA 0.345 4.374 4.320 -0.484 0.000 0.217 911 A C 1.010 178.596 177.584 0.002 0.000 1.216 911 A CA 0.510 52.550 52.037 0.005 0.000 0.864 911 A CB -0.966 18.032 19.000 -0.003 0.000 0.902 911 A HN 1.097 nan 8.150 nan 0.000 0.499 912 N N -0.468 118.234 118.700 0.003 0.000 2.698 912 N HA -0.261 4.189 4.740 -0.484 0.000 0.258 912 N C 0.919 176.428 175.510 -0.002 0.000 0.978 912 N CA 0.644 53.694 53.050 0.000 0.000 0.777 912 N CB -1.065 37.422 38.487 -0.001 0.000 0.907 912 N HN 1.267 nan 8.380 nan 0.000 0.543 913 G N -0.398 108.400 108.800 -0.003 0.000 2.179 913 G HA2 -0.310 3.360 3.960 -0.484 0.000 0.260 913 G HA3 -0.310 3.360 3.960 -0.484 0.000 0.260 913 G C -0.173 174.723 174.900 -0.007 0.000 0.977 913 G CA 0.517 45.614 45.100 -0.005 0.000 0.641 913 G HN 0.664 nan 8.290 nan 0.000 0.533 914 E N 1.191 121.387 120.200 -0.006 0.000 2.324 914 E HA 0.279 4.338 4.350 -0.484 0.000 0.271 914 E C 0.745 177.338 176.600 -0.012 0.000 1.028 914 E CA -0.548 55.848 56.400 -0.008 0.000 0.890 914 E CB 0.488 30.184 29.700 -0.006 0.000 1.004 914 E HN 0.131 nan 8.360 nan 0.000 0.431 915 R N 2.952 123.444 120.500 -0.013 0.000 2.570 915 R HA 0.120 4.169 4.340 -0.484 0.000 0.277 915 R C -0.040 176.246 176.300 -0.023 0.000 1.039 915 R CA 0.469 56.559 56.100 -0.017 0.000 1.065 915 R CB 0.354 30.645 30.300 -0.016 0.000 0.964 915 R HN 0.430 nan 8.270 nan 0.000 0.428 916 K N 0.399 120.783 120.400 -0.027 0.000 2.221 916 K HA 0.245 4.274 4.320 -0.484 0.000 0.243 916 K C -0.111 176.466 176.600 -0.039 0.000 0.968 916 K CA -0.663 55.602 56.287 -0.036 0.000 0.846 916 K CB 1.459 33.933 32.500 -0.043 0.000 1.141 916 K HN 0.579 nan 8.250 nan 0.000 0.434 917 T N -1.325 113.201 114.554 -0.047 0.000 2.930 917 T HA -0.002 4.058 4.350 -0.484 0.000 0.306 917 T C 0.314 174.984 174.700 -0.051 0.000 1.045 917 T CA -0.632 61.439 62.100 -0.049 0.000 1.134 917 T CB 0.701 69.533 68.868 -0.059 0.000 0.961 917 T HN 0.598 nan 8.240 nan 0.000 0.545 918 E N 4.051 124.225 120.200 -0.044 0.000 2.729 918 E HA -0.005 4.055 4.350 -0.484 0.000 0.246 918 E C -1.561 175.007 176.600 -0.053 0.000 0.984 918 E CA -1.365 55.010 56.400 -0.041 0.000 0.951 918 E CB 0.155 29.835 29.700 -0.033 0.000 0.914 918 E HN 0.477 nan 8.360 nan 0.000 0.509 919 P HA -0.070 nan 4.420 nan 0.000 0.265 919 P C -0.727 176.532 177.300 -0.068 0.000 1.187 919 P CA 0.048 63.104 63.100 -0.072 0.000 0.766 919 P CB 0.783 32.447 31.700 -0.060 0.000 0.820 920 V N 2.929 122.784 119.914 -0.098 0.000 2.864 920 V HA 0.257 4.086 4.120 -0.484 0.000 0.314 920 V C 0.708 176.747 176.094 -0.091 0.000 1.073 920 V CA -0.978 61.267 62.300 -0.091 0.000 0.956 920 V CB 2.347 34.101 31.823 -0.115 0.000 1.023 920 V HN 0.563 nan 8.190 nan 0.000 0.435 921 V N 1.222 121.117 119.914 -0.033 0.000 3.237 921 V HA 0.389 4.219 4.120 -0.484 0.000 0.305 921 V C -0.157 175.941 176.094 0.006 0.000 1.096 921 V CA -0.187 62.140 62.300 0.045 0.000 1.130 921 V CB 0.300 32.167 31.823 0.073 0.000 1.048 921 V HN 0.547 nan 8.190 nan 0.000 0.484 922 F N 3.158 123.082 119.950 -0.042 0.000 2.502 922 F HA 0.222 4.457 4.527 -0.486 0.000 0.371 922 F C 1.266 177.086 175.800 0.034 0.000 1.083 922 F CA -0.212 57.763 58.000 -0.042 0.000 1.174 922 F CB 0.120 39.118 39.000 -0.003 0.000 1.096 922 F HN 0.787 nan 8.300 nan 0.000 0.545 923 D N 2.813 123.287 120.400 0.123 0.000 2.361 923 D HA -0.067 4.282 4.640 -0.484 0.000 0.239 923 D C 0.297 176.729 176.300 0.219 0.000 1.200 923 D CA -0.344 53.740 54.000 0.140 0.000 0.915 923 D CB 1.037 41.892 40.800 0.092 0.000 1.170 923 D HN 0.443 nan 8.370 nan 0.000 0.444 924 D N 0.451 120.953 120.400 0.170 0.000 2.144 924 D HA -0.088 4.261 4.640 -0.484 0.000 0.200 924 D C 1.982 178.398 176.300 0.194 0.000 0.978 924 D CA 1.343 55.447 54.000 0.174 0.000 0.833 924 D CB -0.295 40.580 40.800 0.125 0.000 0.961 924 D HN 0.591 nan 8.370 nan 0.000 0.470 925 A N 0.580 123.511 122.820 0.186 0.000 1.902 925 A HA -0.184 3.845 4.320 -0.484 0.000 0.217 925 A C 2.091 179.813 177.584 0.230 0.000 1.181 925 A CA 1.023 53.175 52.037 0.193 0.000 0.623 925 A CB -0.956 18.146 19.000 0.170 0.000 0.818 925 A HN 0.261 nan 8.150 nan 0.000 0.443 926 F N -0.001 120.015 119.950 0.110 0.000 2.113 926 F HA -0.090 4.146 4.527 -0.486 0.000 0.297 926 F C 1.819 177.715 175.800 0.160 0.000 1.103 926 F CA 1.300 59.353 58.000 0.089 0.000 1.248 926 F CB -0.162 38.840 39.000 0.004 0.000 0.999 926 F HN 0.127 nan 8.300 nan 0.000 0.475 927 L N 0.802 122.222 121.223 0.329 0.000 2.043 927 L HA -0.272 3.777 4.340 -0.484 0.000 0.212 927 L C 2.069 179.080 176.870 0.235 0.000 1.075 927 L CA 1.701 56.737 54.840 0.327 0.000 0.752 927 L CB -1.434 40.858 42.059 0.388 0.000 0.891 927 L HN 0.144 nan 8.230 nan 0.000 0.432 928 D N -0.569 119.941 120.400 0.183 0.000 2.116 928 D HA -0.202 4.147 4.640 -0.484 0.000 0.193 928 D C 2.198 178.495 176.300 -0.005 0.000 0.998 928 D CA 1.699 55.792 54.000 0.155 0.000 0.836 928 D CB -0.102 40.812 40.800 0.190 0.000 0.951 928 D HN 0.350 nan 8.370 nan 0.000 0.449 929 A N 0.391 123.083 122.820 -0.214 0.000 1.898 929 A HA -0.162 3.867 4.320 -0.484 0.000 0.216 929 A C 2.192 179.474 177.584 -0.503 0.000 1.181 929 A CA 1.038 52.638 52.037 -0.728 0.000 0.620 929 A CB -1.261 17.340 19.000 -0.665 0.000 0.819 929 A HN 0.464 nan 8.150 nan 0.000 0.442 930 W N 0.948 121.867 121.300 -0.634 0.000 2.341 930 W HA -0.186 4.181 4.660 -0.487 0.000 0.283 930 W C 1.930 178.007 176.519 -0.737 0.000 1.215 930 W CA 1.208 58.158 57.345 -0.659 0.000 1.211 930 W CB -0.200 28.904 29.460 -0.592 0.000 1.131 930 W HN 0.417 nan 8.180 nan 0.000 0.552 931 G N -0.081 108.346 108.800 -0.623 0.000 2.470 931 G HA2 -0.272 3.397 3.960 -0.484 0.000 0.220 931 G HA3 -0.272 3.397 3.960 -0.484 0.000 0.220 931 G C 1.022 175.663 174.900 -0.431 0.000 1.121 931 G CA 1.070 45.833 45.100 -0.563 0.000 0.766 931 G HN 0.171 nan 8.290 nan 0.000 0.553 932 D N -0.083 120.026 120.400 -0.486 0.000 2.347 932 D HA 0.061 4.410 4.640 -0.484 0.000 0.213 932 D C 1.149 176.897 176.300 -0.921 0.000 0.985 932 D CA -0.053 53.630 54.000 -0.528 0.000 0.879 932 D CB 0.350 40.936 40.800 -0.356 0.000 0.919 932 D HN 0.061 nan 8.370 nan 0.000 0.526 933 V N 1.429 120.757 119.914 -0.976 0.000 2.599 933 V HA -0.050 3.780 4.120 -0.484 0.000 0.300 933 V C 0.155 175.672 176.094 -0.962 0.000 1.034 933 V CA 0.420 62.043 62.300 -1.129 0.000 1.115 933 V CB 0.220 31.088 31.823 -1.593 0.000 0.934 933 V HN 0.163 nan 8.190 nan 0.000 0.485 934 H N 3.617 122.312 119.070 -0.626 0.000 2.466 934 H HA 0.472 4.737 4.556 -0.485 0.000 0.338 934 H C -1.261 173.763 175.328 -0.507 0.000 1.091 934 H CA -0.598 55.189 56.048 -0.434 0.000 1.207 934 H CB 1.099 30.703 29.762 -0.263 0.000 1.466 934 H HN 0.587 nan 8.280 nan 0.000 0.493 935 Y N 4.317 124.608 120.300 -0.015 0.000 2.367 935 Y HA 0.184 4.443 4.550 -0.486 0.000 0.342 935 Y C 0.449 176.334 175.900 -0.025 0.000 0.979 935 Y CA -0.668 57.420 58.100 -0.020 0.000 1.161 935 Y CB 0.525 38.973 38.460 -0.020 0.000 1.155 935 Y HN 0.443 nan 8.280 nan 0.000 0.503 936 I N 0.363 121.005 120.570 0.120 0.000 3.457 936 I HA 0.676 4.555 4.170 -0.484 0.000 0.307 936 I C -1.261 174.940 176.117 0.139 0.000 1.138 936 I CA -1.746 59.600 61.300 0.077 0.000 0.974 936 I CB 2.143 40.171 38.000 0.046 0.000 1.324 936 I HN 0.549 nan 8.210 nan 0.000 0.485 937 M N 1.601 121.279 119.600 0.131 0.000 2.591 937 M HA 0.608 4.798 4.480 -0.484 0.000 0.306 937 M C -1.420 174.992 176.300 0.186 0.000 1.190 937 M CA -0.605 54.802 55.300 0.177 0.000 0.889 937 M CB 2.661 35.337 32.600 0.126 0.000 1.728 937 M HN 0.694 nan 8.290 nan 0.000 0.458 938 Y N -1.362 118.941 120.300 0.004 0.000 2.725 938 Y HA 0.721 4.977 4.550 -0.490 0.000 0.333 938 Y C -1.972 173.839 175.900 -0.149 0.000 1.242 938 Y CA -1.196 56.836 58.100 -0.114 0.000 1.059 938 Y CB 1.345 39.663 38.460 -0.237 0.000 1.306 938 Y HN 0.661 nan 8.280 nan 0.000 0.454 939 Q N 0.337 120.136 119.800 -0.002 0.000 2.423 939 Q HA 0.387 4.436 4.340 -0.484 0.000 0.278 939 Q C -2.032 173.954 176.000 -0.022 0.000 1.097 939 Q CA -0.784 54.981 55.803 -0.063 0.000 0.809 939 Q CB 2.799 31.557 28.738 0.034 0.000 1.391 939 Q HN 0.714 nan 8.270 nan 0.000 0.428 940 W N 2.343 123.757 121.300 0.191 0.000 2.287 940 W HA 0.237 4.628 4.660 -0.449 0.000 0.313 940 W C 0.947 177.520 176.519 0.090 0.000 1.267 940 W CA -0.482 56.942 57.345 0.131 0.000 1.201 940 W CB 0.410 29.917 29.460 0.079 0.000 1.196 940 W HN 0.596 nan 8.180 nan 0.000 0.536 941 L N 2.209 123.605 121.223 0.290 0.000 2.263 941 L HA -0.264 3.786 4.340 -0.484 0.000 0.216 941 L C 1.148 178.118 176.870 0.166 0.000 1.111 941 L CA 1.322 56.269 54.840 0.179 0.000 0.773 941 L CB -0.513 41.628 42.059 0.136 0.000 0.906 941 L HN 0.530 nan 8.230 nan 0.000 0.439 942 D N 0.419 120.942 120.400 0.205 0.000 2.075 942 D HA -0.135 4.214 4.640 -0.484 0.000 0.196 942 D C 2.316 178.703 176.300 0.144 0.000 0.985 942 D CA 1.282 55.366 54.000 0.140 0.000 0.834 942 D CB -0.201 40.657 40.800 0.097 0.000 0.987 942 D HN 0.249 nan 8.370 nan 0.000 0.452 943 A N 0.681 123.625 122.820 0.207 0.000 1.927 943 A HA -0.215 3.814 4.320 -0.484 0.000 0.220 943 A C 2.348 180.011 177.584 0.133 0.000 1.185 943 A CA 1.809 53.957 52.037 0.184 0.000 0.639 943 A CB -1.155 18.006 19.000 0.268 0.000 0.820 943 A HN 0.213 nan 8.150 nan 0.000 0.451 944 V N -0.176 119.817 119.914 0.131 0.000 2.427 944 V HA -0.256 3.574 4.120 -0.484 0.000 0.248 944 V C 2.248 178.386 176.094 0.073 0.000 1.051 944 V CA 2.497 64.853 62.300 0.093 0.000 1.048 944 V CB -0.600 31.274 31.823 0.086 0.000 0.666 944 V HN 0.723 nan 8.190 nan 0.000 0.456 945 Q N -1.122 118.723 119.800 0.075 0.000 2.500 945 Q HA -0.077 3.973 4.340 -0.484 0.000 0.213 945 Q C 1.595 177.626 176.000 0.052 0.000 0.974 945 Q CA 1.240 57.078 55.803 0.058 0.000 0.918 945 Q CB 0.172 28.944 28.738 0.057 0.000 0.980 945 Q HN 0.601 nan 8.270 nan 0.000 0.505 946 L N -1.425 119.833 121.223 0.058 0.000 2.803 946 L HA 0.131 4.181 4.340 -0.484 0.000 0.246 946 L C 0.696 177.595 176.870 0.048 0.000 1.100 946 L CA 0.829 55.699 54.840 0.050 0.000 0.919 946 L CB 0.742 42.832 42.059 0.052 0.000 1.285 946 L HN -0.195 nan 8.230 nan 0.000 0.522 947 K N -0.989 119.444 120.400 0.056 0.000 2.477 947 K HA 0.508 4.537 4.320 -0.484 0.000 0.208 947 K C 0.929 177.557 176.600 0.046 0.000 1.117 947 K CA 0.342 56.659 56.287 0.050 0.000 1.039 947 K CB 1.099 33.634 32.500 0.058 0.000 0.937 947 K HN 0.216 nan 8.250 nan 0.000 0.570 948 G N 2.803 111.632 108.800 0.049 0.000 2.582 948 G HA2 -0.409 3.260 3.960 -0.484 0.000 0.288 948 G HA3 -0.409 3.260 3.960 -0.484 0.000 0.288 948 G C 0.291 175.216 174.900 0.042 0.000 1.247 948 G CA 0.345 45.471 45.100 0.043 0.000 0.972 948 G HN 0.383 nan 8.290 nan 0.000 0.557 949 N N 0.896 119.615 118.700 0.033 0.000 2.609 949 N HA -0.078 4.372 4.740 -0.484 0.000 0.190 949 N C 1.103 176.628 175.510 0.025 0.000 1.157 949 N CA 1.161 54.228 53.050 0.028 0.000 0.918 949 N CB -0.102 38.397 38.487 0.021 0.000 0.978 949 N HN 0.470 nan 8.380 nan 0.000 0.448 950 D N -0.082 120.335 120.400 0.028 0.000 2.340 950 D HA 0.198 4.547 4.640 -0.484 0.000 0.217 950 D C 0.055 176.373 176.300 0.029 0.000 1.081 950 D CA -0.137 53.877 54.000 0.024 0.000 0.842 950 D CB 0.290 41.103 40.800 0.023 0.000 0.934 950 D HN 0.236 nan 8.370 nan 0.000 0.511 951 A N 0.326 123.172 122.820 0.044 0.000 2.332 951 A HA 0.521 4.550 4.320 -0.484 0.000 0.258 951 A C 0.204 177.812 177.584 0.040 0.000 1.087 951 A CA -0.484 51.591 52.037 0.065 0.000 0.802 951 A CB 0.406 19.468 19.000 0.103 0.000 1.042 951 A HN 0.112 nan 8.150 nan 0.000 0.489 952 R N -0.032 120.497 120.500 0.049 0.000 2.623 952 R HA 0.338 4.387 4.340 -0.484 0.000 0.271 952 R C -0.692 175.549 176.300 -0.099 0.000 1.043 952 R CA 0.500 56.566 56.100 -0.057 0.000 1.083 952 R CB -0.220 30.026 30.300 -0.090 0.000 0.974 952 R HN 0.536 nan 8.270 nan 0.000 0.436 953 I N 3.130 123.564 120.570 -0.227 0.000 2.354 953 I HA 0.258 4.137 4.170 -0.484 0.000 0.292 953 I C 0.407 176.216 176.117 -0.513 0.000 0.989 953 I CA -0.466 60.694 61.300 -0.234 0.000 1.188 953 I CB 0.979 38.925 38.000 -0.090 0.000 1.342 953 I HN 0.429 nan 8.210 nan 0.000 0.457 954 H N 5.324 124.032 119.070 -0.604 0.000 2.616 954 H HA 0.506 4.772 4.556 -0.483 0.000 0.353 954 H C -1.106 174.012 175.328 -0.349 0.000 1.170 954 H CA -0.613 55.021 56.048 -0.690 0.000 1.212 954 H CB 2.103 31.321 29.762 -0.907 0.000 1.653 954 H HN 0.248 nan 8.280 nan 0.000 0.537 955 F N -0.205 119.709 119.950 -0.060 0.000 2.492 955 F HA 0.602 4.840 4.527 -0.482 0.000 0.327 955 F C 0.885 176.812 175.800 0.212 0.000 1.079 955 F CA -0.667 57.370 58.000 0.063 0.000 0.967 955 F CB 1.649 40.692 39.000 0.071 0.000 1.169 955 F HN 0.811 nan 8.300 nan 0.000 0.472 956 G N 0.155 109.235 108.800 0.466 0.000 2.399 956 G HA2 0.499 4.168 3.960 -0.484 0.000 0.256 956 G HA3 0.499 4.168 3.960 -0.484 0.000 0.256 956 G C -1.908 173.132 174.900 0.233 0.000 1.236 956 G CA -0.051 45.276 45.100 0.379 0.000 0.914 956 G HN 1.062 nan 8.290 nan 0.000 0.482 957 V N -2.004 117.965 119.914 0.091 0.000 3.078 957 V HA 0.835 4.664 4.120 -0.484 0.000 0.311 957 V C -0.582 175.448 176.094 -0.106 0.000 1.138 957 V CA -1.348 60.901 62.300 -0.085 0.000 1.007 957 V CB 1.904 33.574 31.823 -0.254 0.000 1.045 957 V HN 0.852 nan 8.190 nan 0.000 0.432 958 I N 2.744 123.218 120.570 -0.161 0.000 2.371 958 I HA 0.445 4.325 4.170 -0.484 0.000 0.290 958 I C 1.556 177.569 176.117 -0.174 0.000 1.028 958 I CA 0.340 61.541 61.300 -0.165 0.000 1.345 958 I CB 0.793 38.692 38.000 -0.168 0.000 1.407 958 I HN 0.976 nan 8.210 nan 0.000 0.501 959 A N 5.046 127.801 122.820 -0.110 0.000 1.972 959 A HA -0.215 3.815 4.320 -0.484 0.000 0.219 959 A C 2.024 179.459 177.584 -0.248 0.000 1.169 959 A CA 1.418 53.399 52.037 -0.093 0.000 0.635 959 A CB -0.309 18.747 19.000 0.093 0.000 0.810 959 A HN 0.734 nan 8.150 nan 0.000 0.446 960 Q N 0.040 119.672 119.800 -0.280 0.000 2.123 960 Q HA -0.190 3.859 4.340 -0.484 0.000 0.199 960 Q C 2.145 177.949 176.000 -0.325 0.000 0.966 960 Q CA 2.126 57.702 55.803 -0.378 0.000 0.845 960 Q CB -0.369 28.190 28.738 -0.298 0.000 0.907 960 Q HN 0.832 nan 8.270 nan 0.000 0.439 961 Q N -0.588 119.046 119.800 -0.277 0.000 2.230 961 Q HA -0.033 4.016 4.340 -0.484 0.000 0.202 961 Q C 1.636 177.402 176.000 -0.390 0.000 0.963 961 Q CA 1.535 57.172 55.803 -0.276 0.000 0.866 961 Q CB -0.403 28.206 28.738 -0.214 0.000 0.931 961 Q HN 0.501 nan 8.270 nan 0.000 0.452 962 I N -0.028 120.269 120.570 -0.455 0.000 2.546 962 I HA -0.121 3.759 4.170 -0.484 0.000 0.255 962 I C 2.717 178.406 176.117 -0.714 0.000 1.163 962 I CA 0.774 61.687 61.300 -0.645 0.000 1.457 962 I CB -0.211 37.435 38.000 -0.590 0.000 1.092 962 I HN 0.304 nan 8.210 nan 0.000 0.434 963 R N 0.993 121.208 120.500 -0.474 0.000 2.062 963 R HA -0.167 3.882 4.340 -0.484 0.000 0.229 963 R C 1.820 177.987 176.300 -0.222 0.000 1.128 963 R CA 1.715 57.614 56.100 -0.336 0.000 0.960 963 R CB -0.103 29.931 30.300 -0.443 0.000 0.855 963 R HN 0.242 nan 8.270 nan 0.000 0.432 964 D N 0.150 120.405 120.400 -0.243 0.000 2.149 964 D HA -0.168 4.182 4.640 -0.484 0.000 0.194 964 D C 1.917 178.157 176.300 -0.100 0.000 1.001 964 D CA 1.243 55.152 54.000 -0.151 0.000 0.849 964 D CB -0.268 40.437 40.800 -0.158 0.000 0.939 964 D HN 0.085 nan 8.370 nan 0.000 0.449 965 V N 0.783 120.568 119.914 -0.216 0.000 2.343 965 V HA -0.238 3.592 4.120 -0.484 0.000 0.247 965 V C 2.223 178.343 176.094 0.044 0.000 1.051 965 V CA 1.277 63.462 62.300 -0.191 0.000 1.036 965 V CB -0.489 31.045 31.823 -0.481 0.000 0.654 965 V HN 0.062 nan 8.190 nan 0.000 0.451 966 F N -0.310 119.615 119.950 -0.041 0.000 2.186 966 F HA -0.033 4.202 4.527 -0.485 0.000 0.299 966 F C 2.204 178.063 175.800 0.098 0.000 1.090 966 F CA 0.725 58.762 58.000 0.062 0.000 1.307 966 F CB -0.940 38.142 39.000 0.138 0.000 1.019 966 F HN 0.114 nan 8.300 nan 0.000 0.489 967 I N -0.208 120.503 120.570 0.234 0.000 2.202 967 I HA -0.237 3.642 4.170 -0.484 0.000 0.242 967 I C 2.478 178.667 176.117 0.121 0.000 1.091 967 I CA 1.267 62.649 61.300 0.138 0.000 1.368 967 I CB -0.763 37.269 38.000 0.053 0.000 1.058 967 I HN 0.023 nan 8.210 nan 0.000 0.410 968 A N -0.500 122.396 122.820 0.127 0.000 2.172 968 A HA -0.177 3.853 4.320 -0.484 0.000 0.216 968 A C 1.549 179.153 177.584 0.033 0.000 1.154 968 A CA 1.391 53.473 52.037 0.076 0.000 0.701 968 A CB -0.816 18.224 19.000 0.067 0.000 0.789 968 A HN 0.486 nan 8.150 nan 0.000 0.465 969 H N -2.174 116.934 119.070 0.063 0.000 2.672 969 H HA 0.367 4.633 4.556 -0.484 0.000 0.277 969 H C 1.507 176.883 175.328 0.080 0.000 1.074 969 H CA 0.271 56.362 56.048 0.072 0.000 1.173 969 H CB 0.545 30.362 29.762 0.092 0.000 1.558 969 H HN 0.486 nan 8.280 nan 0.000 0.539 970 G N 0.714 109.609 108.800 0.159 0.000 2.184 970 G HA2 -0.312 3.357 3.960 -0.484 0.000 0.264 970 G HA3 -0.312 3.357 3.960 -0.484 0.000 0.264 970 G C 1.044 176.014 174.900 0.116 0.000 0.975 970 G CA 0.632 45.797 45.100 0.108 0.000 0.642 970 G HN 0.429 nan 8.290 nan 0.000 0.536 971 L N -0.978 120.345 121.223 0.166 0.000 2.492 971 L HA 0.468 4.517 4.340 -0.484 0.000 0.223 971 L C 1.292 178.212 176.870 0.083 0.000 1.132 971 L CA 0.744 55.662 54.840 0.131 0.000 0.850 971 L CB 0.170 42.330 42.059 0.168 0.000 0.966 971 L HN 0.469 nan 8.230 nan 0.000 0.454 972 M N -0.068 119.610 119.600 0.130 0.000 2.238 972 M HA 0.288 4.477 4.480 -0.484 0.000 0.278 972 M C -1.657 174.700 176.300 0.095 0.000 1.040 972 M CA -0.686 54.685 55.300 0.119 0.000 0.969 972 M CB 2.139 34.874 32.600 0.225 0.000 1.694 972 M HN -0.202 nan 8.290 nan 0.000 0.472 973 D N 3.852 124.287 120.400 0.059 0.000 2.455 973 D HA 0.043 4.392 4.640 -0.484 0.000 0.241 973 D C 0.159 176.486 176.300 0.045 0.000 1.138 973 D CA 0.600 54.626 54.000 0.043 0.000 0.877 973 D CB 0.834 41.650 40.800 0.026 0.000 1.187 973 D HN 0.416 nan 8.370 nan 0.000 0.451 977 T N -0.295 114.219 114.554 -0.066 0.000 2.685 977 T HA -0.174 3.886 4.350 -0.484 0.000 0.268 977 T C 0.838 175.489 174.700 -0.080 0.000 1.034 977 T CA 1.345 63.295 62.100 -0.250 0.000 1.149 977 T CB -0.466 68.077 68.868 -0.542 0.000 0.860 977 T HN 0.491 nan 8.240 nan 0.000 0.449 978 N N 1.508 120.206 118.700 -0.003 0.000 2.452 978 N HA 0.122 4.572 4.740 -0.484 0.000 0.266 978 N C -0.673 174.884 175.510 0.078 0.000 1.209 978 N CA -0.392 52.685 53.050 0.045 0.000 0.929 978 N CB 0.277 38.778 38.487 0.024 0.000 1.063 978 N HN 0.500 nan 8.380 nan 0.000 0.472 979 C N 3.903 123.277 119.300 0.123 0.000 2.358 979 C HA 0.475 4.644 4.460 -0.484 0.000 0.354 979 C C 1.951 176.959 174.990 0.029 0.000 1.183 979 C CA -0.751 58.358 59.018 0.153 0.000 2.150 979 C CB 0.751 28.679 27.740 0.313 0.000 2.361 979 C HN 0.962 nan 8.230 nan 0.000 0.535 980 R N 0.721 121.165 120.500 -0.093 0.000 2.161 980 R HA 0.132 4.181 4.340 -0.484 0.000 0.213 980 R C -0.688 175.313 176.300 -0.498 0.000 1.055 980 R CA 0.968 56.843 56.100 -0.376 0.000 0.996 980 R CB 0.027 29.948 30.300 -0.632 0.000 0.901 980 R HN 0.762 nan 8.270 nan 0.000 0.456 981 Y N -1.456 118.859 120.300 0.024 0.000 2.468 981 Y HA 0.471 4.730 4.550 -0.486 0.000 0.342 981 Y C 0.736 176.709 175.900 0.121 0.000 1.021 981 Y CA -0.782 57.338 58.100 0.032 0.000 1.079 981 Y CB 1.869 40.357 38.460 0.046 0.000 1.226 981 Y HN -0.077 nan 8.280 nan 0.000 0.460 982 A N 1.021 123.988 122.820 0.245 0.000 2.167 982 A HA 0.012 4.041 4.320 -0.484 0.000 0.214 982 A C 1.646 179.371 177.584 0.235 0.000 1.151 982 A CA 1.121 53.273 52.037 0.193 0.000 0.735 982 A CB -0.876 18.199 19.000 0.126 0.000 0.802 982 A HN 0.685 nan 8.150 nan 0.000 0.467 983 V N -1.323 118.769 119.914 0.297 0.000 2.626 983 V HA -0.030 3.799 4.120 -0.484 0.000 0.252 983 V C 0.933 177.215 176.094 0.312 0.000 1.067 983 V CA 0.745 63.222 62.300 0.296 0.000 1.081 983 V CB -1.014 31.019 31.823 0.351 0.000 0.686 983 V HN 0.419 nan 8.190 nan 0.000 0.468 984 L N 0.665 122.120 121.223 0.386 0.000 2.294 984 L HA 0.518 4.567 4.340 -0.484 0.000 0.283 984 L C -0.683 176.420 176.870 0.388 0.000 1.015 984 L CA -0.351 54.732 54.840 0.404 0.000 0.831 984 L CB 0.870 43.227 42.059 0.498 0.000 1.217 984 L HN 0.152 nan 8.230 nan 0.000 0.420 985 C N 4.945 124.445 119.300 0.333 0.000 2.298 985 C HA 0.435 4.605 4.460 -0.484 0.000 0.323 985 C C -0.544 174.528 174.990 0.138 0.000 1.284 985 C CA -0.767 58.381 59.018 0.215 0.000 1.577 985 C CB 0.277 28.099 27.740 0.136 0.000 2.249 985 C HN 0.721 nan 8.230 nan 0.000 0.497 986 Y N 3.344 123.519 120.300 -0.208 0.000 2.377 986 Y HA 0.575 4.839 4.550 -0.476 0.000 0.339 986 Y C -0.248 175.440 175.900 -0.354 0.000 1.011 986 Y CA 0.009 57.720 58.100 -0.647 0.000 1.093 986 Y CB 0.719 38.422 38.460 -1.262 0.000 1.201 986 Y HN 0.605 nan 8.280 nan 0.000 0.455 987 D N 4.636 124.380 120.400 -1.092 0.000 2.879 987 D HA 0.203 4.552 4.640 -0.484 0.000 0.236 987 D C -1.604 174.149 176.300 -0.913 0.000 1.171 987 D CA -0.712 52.849 54.000 -0.730 0.000 0.868 987 D CB 2.310 42.946 40.800 -0.274 0.000 1.598 987 D HN 0.388 nan 8.370 nan 0.000 0.497 988 K N 2.020 122.073 120.400 -0.578 0.000 2.206 988 K HA 0.417 4.447 4.320 -0.484 0.000 0.264 988 K C -1.431 175.056 176.600 -0.188 0.000 0.967 988 K CA -0.555 55.481 56.287 -0.418 0.000 0.844 988 K CB 0.601 32.976 32.500 -0.208 0.000 1.099 988 K HN 0.445 nan 8.250 nan 0.000 0.441 989 Y N 1.399 121.625 120.300 -0.124 0.000 2.492 989 Y HA 0.678 4.961 4.550 -0.445 0.000 0.346 989 Y C -2.738 173.157 175.900 -0.007 0.000 0.997 989 Y CA -3.045 55.019 58.100 -0.059 0.000 1.025 989 Y CB 1.308 39.737 38.460 -0.050 0.000 1.263 989 Y HN 0.459 nan 8.280 nan 0.000 0.454 990 P HA 0.175 nan 4.420 nan 0.000 0.274 990 P C -0.710 176.687 177.300 0.162 0.000 1.256 990 P CA -0.634 62.537 63.100 0.120 0.000 0.795 990 P CB 0.627 32.358 31.700 0.053 0.000 1.038 991 R N 1.339 121.855 120.500 0.027 0.000 2.615 991 R HA 0.481 4.530 4.340 -0.484 0.000 0.270 991 R C -0.426 175.717 176.300 -0.261 0.000 1.081 991 R CA -0.423 55.608 56.100 -0.115 0.000 1.154 991 R CB 0.290 30.545 30.300 -0.075 0.000 1.063 991 R HN 0.505 nan 8.270 nan 0.000 0.519 992 M N 2.898 122.169 119.600 -0.547 0.000 2.134 992 M HA 0.248 4.438 4.480 -0.484 0.000 0.310 992 M C -1.117 175.044 176.300 -0.231 0.000 0.966 992 M CA -0.324 54.744 55.300 -0.386 0.000 0.922 992 M CB 1.925 34.251 32.600 -0.457 0.000 1.537 992 M HN 0.981 nan 8.290 nan 0.000 0.424 993 T N 0.367 114.844 114.554 -0.128 0.000 2.937 993 T HA 0.775 4.834 4.350 -0.484 0.000 0.283 993 T C -1.016 173.660 174.700 -0.039 0.000 1.012 993 T CA -0.625 61.434 62.100 -0.067 0.000 0.997 993 T CB 1.885 70.730 68.868 -0.039 0.000 1.136 993 T HN 0.681 nan 8.240 nan 0.000 0.551 994 D N -0.580 119.825 120.400 0.008 0.000 2.706 994 D HA 0.327 4.676 4.640 -0.484 0.000 0.225 994 D C -1.279 175.085 176.300 0.107 0.000 1.241 994 D CA -0.293 53.740 54.000 0.055 0.000 0.784 994 D CB 2.289 43.126 40.800 0.061 0.000 1.521 994 D HN 0.792 nan 8.370 nan 0.000 0.461 995 T N 1.173 115.834 114.554 0.177 0.000 2.728 995 T HA 0.631 4.690 4.350 -0.484 0.000 0.296 995 T C -0.929 173.943 174.700 0.286 0.000 0.940 995 T CA -0.196 62.022 62.100 0.197 0.000 1.013 995 T CB 0.278 69.247 68.868 0.167 0.000 0.912 995 T HN 0.131 nan 8.240 nan 0.000 0.484 996 V N 6.324 126.400 119.914 0.270 0.000 2.789 996 V HA 0.492 4.322 4.120 -0.484 0.000 0.311 996 V C -0.444 175.671 176.094 0.035 0.000 1.073 996 V CA -1.267 61.173 62.300 0.234 0.000 0.921 996 V CB 1.965 33.862 31.823 0.124 0.000 1.009 996 V HN 0.962 nan 8.190 nan 0.000 0.426 997 F N 4.294 124.004 119.950 -0.400 0.000 2.578 997 F HA 0.301 4.535 4.527 -0.487 0.000 0.376 997 F C 1.224 176.814 175.800 -0.351 0.000 1.085 997 F CA 1.243 58.739 58.000 -0.840 0.000 1.260 997 F CB 1.516 40.006 39.000 -0.850 0.000 1.095 997 F HN 0.590 nan 8.300 nan 0.000 0.573 998 S N 3.710 118.702 115.700 -1.180 0.000 2.807 998 S HA 0.247 4.426 4.470 -0.484 0.000 0.247 998 S C -0.168 173.886 174.600 -0.910 0.000 1.078 998 S CA 0.669 58.422 58.200 -0.745 0.000 0.867 998 S CB -0.218 62.790 63.200 -0.319 0.000 0.797 998 S HN 0.953 nan 8.310 nan 0.000 0.515 999 H N -0.612 117.748 119.070 -1.185 0.000 2.883 999 H HA 0.575 4.840 4.556 -0.485 0.000 0.277 999 H C -1.616 173.503 175.328 -0.349 0.000 1.451 999 H CA -1.068 54.594 56.048 -0.643 0.000 1.157 999 H CB 0.104 29.688 29.762 -0.296 0.000 1.851 999 H HN 0.176 nan 8.280 nan 0.000 0.566 1000 N N -0.014 118.760 118.700 0.123 0.000 2.417 1000 N HA 0.235 4.685 4.740 -0.484 0.000 0.300 1000 N C -1.035 174.662 175.510 0.312 0.000 1.102 1000 N CA -0.724 52.419 53.050 0.154 0.000 0.886 1000 N CB 2.359 40.947 38.487 0.169 0.000 1.203 1000 N HN 0.725 nan 8.380 nan 0.000 0.496 1001 E N 1.346 121.649 120.200 0.173 0.000 2.299 1001 E HA 0.413 4.472 4.350 -0.484 0.000 0.265 1001 E C -0.620 176.028 176.600 0.081 0.000 0.911 1001 E CA -0.824 55.680 56.400 0.174 0.000 0.789 1001 E CB 1.444 31.245 29.700 0.167 0.000 1.246 1001 E HN 0.426 nan 8.360 nan 0.000 0.427 1002 I N 1.024 121.621 120.570 0.045 0.000 2.379 1002 I HA 0.266 4.145 4.170 -0.484 0.000 0.290 1002 I C -0.583 175.515 176.117 -0.032 0.000 1.063 1002 I CA -1.040 60.263 61.300 0.005 0.000 1.351 1002 I CB 0.627 38.622 38.000 -0.008 0.000 1.410 1002 I HN 0.219 nan 8.210 nan 0.000 0.505 1003 V N 6.176 126.045 119.914 -0.075 0.000 2.357 1003 V HA 0.250 4.080 4.120 -0.484 0.000 0.284 1003 V C 0.184 176.011 176.094 -0.444 0.000 1.018 1003 V CA -0.604 61.585 62.300 -0.185 0.000 0.841 1003 V CB 1.386 33.134 31.823 -0.125 0.000 0.991 1003 V HN 0.730 nan 8.190 nan 0.000 0.437 1004 E N 4.218 124.202 120.200 -0.359 0.000 2.283 1004 E HA 0.397 4.456 4.350 -0.484 0.000 0.278 1004 E C -0.816 175.512 176.600 -0.453 0.000 1.027 1004 E CA -0.496 55.695 56.400 -0.348 0.000 0.843 1004 E CB 0.805 30.419 29.700 -0.143 0.000 1.062 1004 E HN 0.638 nan 8.360 nan 0.000 0.401 1005 H N 1.874 120.948 119.070 0.006 0.000 2.638 1005 H HA 0.237 4.502 4.556 -0.485 0.000 0.317 1005 H C -0.688 174.641 175.328 0.003 0.000 1.006 1005 H CA -0.610 55.441 56.048 0.004 0.000 1.222 1005 H CB 1.137 30.900 29.762 0.002 0.000 1.419 1005 H HN 0.321 nan 8.280 nan 0.000 0.489 1006 T N 3.655 118.265 114.554 0.093 0.000 2.733 1006 T HA 0.037 4.096 4.350 -0.484 0.000 0.294 1006 T C 0.583 175.313 174.700 0.050 0.000 0.956 1006 T CA -0.566 61.566 62.100 0.054 0.000 0.987 1006 T CB 1.206 70.091 68.868 0.028 0.000 0.920 1006 T HN 0.473 nan 8.240 nan 0.000 0.470 1007 D N 1.969 122.393 120.400 0.041 0.000 2.346 1007 D HA -0.048 4.302 4.640 -0.484 0.000 0.236 1007 D C 1.431 177.743 176.300 0.020 0.000 1.259 1007 D CA -0.174 53.843 54.000 0.027 0.000 0.898 1007 D CB 0.766 41.579 40.800 0.021 0.000 1.178 1007 D HN 0.748 nan 8.370 nan 0.000 0.457 1008 E N 0.250 120.458 120.200 0.014 0.000 2.482 1008 E HA -0.096 3.964 4.350 -0.484 0.000 0.196 1008 E C 0.525 177.130 176.600 0.009 0.000 1.047 1008 E CA 0.768 57.174 56.400 0.011 0.000 0.869 1008 E CB 0.129 29.834 29.700 0.008 0.000 0.836 1008 E HN 0.315 nan 8.360 nan 0.000 0.520 1009 E N 0.082 120.287 120.200 0.010 0.000 2.481 1009 E HA 0.094 4.153 4.350 -0.484 0.000 0.198 1009 E C 1.005 177.610 176.600 0.009 0.000 1.027 1009 E CA 0.528 56.933 56.400 0.008 0.000 0.900 1009 E CB 1.234 30.938 29.700 0.007 0.000 0.993 1009 E HN 0.493 nan 8.360 nan 0.000 0.482 1010 G N 2.012 110.819 108.800 0.012 0.000 2.176 1010 G HA2 -0.210 3.460 3.960 -0.484 0.000 0.232 1010 G HA3 -0.210 3.460 3.960 -0.484 0.000 0.232 1010 G C 0.109 175.018 174.900 0.014 0.000 0.986 1010 G CA -0.264 44.843 45.100 0.012 0.000 0.643 1010 G HN 0.134 nan 8.290 nan 0.000 0.522 1011 N N 0.523 119.232 118.700 0.016 0.000 2.497 1011 N HA 0.392 4.841 4.740 -0.484 0.000 0.268 1011 N C 0.072 175.599 175.510 0.028 0.000 1.171 1011 N CA 0.264 53.326 53.050 0.019 0.000 0.948 1011 N CB 1.757 40.254 38.487 0.017 0.000 1.069 1011 N HN 0.194 nan 8.380 nan 0.000 0.460 1012 V N 2.049 121.979 119.914 0.027 0.000 2.313 1012 V HA 0.280 4.109 4.120 -0.484 0.000 0.278 1012 V C 0.842 176.963 176.094 0.044 0.000 1.017 1012 V CA -0.736 61.584 62.300 0.033 0.000 0.823 1012 V CB 0.632 32.463 31.823 0.013 0.000 1.010 1012 V HN 0.773 nan 8.190 nan 0.000 0.443 1013 T N 1.460 116.065 114.554 0.084 0.000 2.880 1013 T HA 0.713 4.773 4.350 -0.484 0.000 0.279 1013 T C -0.036 174.753 174.700 0.148 0.000 0.990 1013 T CA -0.634 61.529 62.100 0.105 0.000 0.938 1013 T CB 1.929 70.862 68.868 0.107 0.000 1.206 1013 T HN 0.506 nan 8.240 nan 0.000 0.573 1014 T N 0.216 114.877 114.554 0.178 0.000 3.041 1014 T HA 0.630 4.689 4.350 -0.484 0.000 0.321 1014 T C -1.072 173.741 174.700 0.189 0.000 1.184 1014 T CA -0.543 61.640 62.100 0.138 0.000 1.050 1014 T CB 1.949 70.839 68.868 0.037 0.000 1.159 1014 T HN 0.947 nan 8.240 nan 0.000 0.469 1015 T N 1.749 116.443 114.554 0.232 0.000 2.868 1015 T HA 0.510 4.569 4.350 -0.484 0.000 0.306 1015 T C -1.715 173.067 174.700 0.137 0.000 1.224 1015 T CA -0.717 61.498 62.100 0.192 0.000 1.012 1015 T CB 1.433 70.441 68.868 0.232 0.000 1.221 1015 T HN 0.439 nan 8.240 nan 0.000 0.499 1016 E N 2.572 122.830 120.200 0.096 0.000 2.191 1016 E HA 0.491 4.550 4.350 -0.484 0.000 0.278 1016 E C -0.553 176.100 176.600 0.088 0.000 0.972 1016 E CA -0.668 55.781 56.400 0.083 0.000 0.804 1016 E CB 1.489 31.233 29.700 0.074 0.000 1.110 1016 E HN 0.534 nan 8.360 nan 0.000 0.394 1017 E N 2.086 122.339 120.200 0.089 0.000 2.317 1017 E HA 0.381 4.440 4.350 -0.484 0.000 0.270 1017 E C -2.480 174.179 176.600 0.099 0.000 0.885 1017 E CA -2.141 54.314 56.400 0.092 0.000 0.760 1017 E CB 2.120 31.873 29.700 0.089 0.000 1.227 1017 E HN 0.187 nan 8.360 nan 0.000 0.434 1018 P HA 0.129 nan 4.420 nan 0.000 0.276 1018 P C -0.297 177.073 177.300 0.116 0.000 1.235 1018 P CA -0.295 62.936 63.100 0.218 0.000 0.772 1018 P CB 0.714 32.598 31.700 0.307 0.000 0.871 1019 V N 5.653 125.484 119.914 -0.139 0.000 2.347 1019 V HA 0.231 4.060 4.120 -0.484 0.000 0.280 1019 V C -0.044 175.877 176.094 -0.288 0.000 1.021 1019 V CA -0.489 61.669 62.300 -0.236 0.000 0.847 1019 V CB 0.052 31.555 31.823 -0.533 0.000 0.990 1019 V HN 0.423 nan 8.190 nan 0.000 0.444 1020 Y N 2.694 122.932 120.300 -0.103 0.000 2.307 1020 Y HA 0.556 4.814 4.550 -0.487 0.000 0.324 1020 Y C 0.822 176.673 175.900 -0.081 0.000 1.238 1020 Y CA 0.313 58.376 58.100 -0.062 0.000 1.280 1020 Y CB 1.890 40.357 38.460 0.011 0.000 1.248 1020 Y HN 0.551 nan 8.280 nan 0.000 0.508 1021 T N 1.911 116.503 114.554 0.063 0.000 2.900 1021 T HA 0.183 4.242 4.350 -0.484 0.000 0.303 1021 T C -1.494 173.243 174.700 0.062 0.000 1.142 1021 T CA -0.858 61.261 62.100 0.032 0.000 1.007 1021 T CB 1.241 70.094 68.868 -0.025 0.000 1.156 1021 T HN 0.683 nan 8.240 nan 0.000 0.490 1022 E N 2.160 122.389 120.200 0.049 0.000 2.259 1022 E HA 0.542 4.602 4.350 -0.484 0.000 0.281 1022 E C -0.394 176.223 176.600 0.030 0.000 1.027 1022 E CA -0.667 55.761 56.400 0.047 0.000 0.838 1022 E CB 0.782 30.504 29.700 0.036 0.000 1.066 1022 E HN 0.495 nan 8.360 nan 0.000 0.401 1023 V N 1.072 121.004 119.914 0.031 0.000 2.960 1023 V HA 0.564 4.394 4.120 -0.484 0.000 0.315 1023 V C -0.420 175.677 176.094 0.004 0.000 1.087 1023 V CA -0.995 61.316 62.300 0.018 0.000 0.982 1023 V CB 1.803 33.640 31.823 0.024 0.000 1.039 1023 V HN 0.389 nan 8.190 nan 0.000 0.437 1024 V N 4.240 124.153 119.914 -0.001 0.000 2.318 1024 V HA 0.299 4.128 4.120 -0.484 0.000 0.271 1024 V C 1.149 177.237 176.094 -0.010 0.000 1.030 1024 V CA -0.309 61.979 62.300 -0.020 0.000 0.844 1024 V CB 0.741 32.556 31.823 -0.014 0.000 1.015 1024 V HN 0.808 nan 8.190 nan 0.000 0.460 1025 I N 3.928 124.479 120.570 -0.032 0.000 2.252 1025 I HA -0.017 3.862 4.170 -0.484 0.000 0.245 1025 I C 0.911 177.080 176.117 0.086 0.000 1.102 1025 I CA 1.490 62.800 61.300 0.015 0.000 1.385 1025 I CB -1.077 36.933 38.000 0.016 0.000 1.064 1025 I HN 0.991 nan 8.210 nan 0.000 0.414 1026 H N -1.787 117.282 119.070 -0.001 0.000 3.094 1026 H HA 0.482 4.755 4.556 -0.472 0.000 0.346 1026 H C -0.663 174.690 175.328 0.041 0.000 1.238 1026 H CA -0.884 55.171 56.048 0.012 0.000 1.209 1026 H CB 0.747 30.503 29.762 -0.010 0.000 1.911 1026 H HN -0.156 nan 8.280 nan 0.000 0.540 1027 E N 1.504 121.801 120.200 0.162 0.000 2.371 1027 E HA 0.073 4.133 4.350 -0.484 0.000 0.257 1027 E C 0.159 176.916 176.600 0.262 0.000 1.134 1027 E CA -0.335 56.136 56.400 0.118 0.000 0.919 1027 E CB 0.758 30.513 29.700 0.091 0.000 1.025 1027 E HN 0.842 nan 8.360 nan 0.000 0.438 1028 E N -0.227 120.061 120.200 0.145 0.000 2.425 1028 E HA 0.352 4.412 4.350 -0.484 0.000 0.258 1028 E C 0.285 176.895 176.600 0.015 0.000 1.151 1028 E CA -0.263 56.219 56.400 0.138 0.000 0.958 1028 E CB 0.516 30.224 29.700 0.014 0.000 0.968 1028 E HN 0.504 nan 8.360 nan 0.000 0.451 1029 G N 0.444 108.965 108.800 -0.465 0.000 2.428 1029 G HA2 0.400 4.069 3.960 -0.484 0.000 0.305 1029 G HA3 0.400 4.069 3.960 -0.484 0.000 0.305 1029 G C -1.706 172.404 174.900 -1.317 0.000 1.260 1029 G CA -0.343 44.338 45.100 -0.697 0.000 0.853 1029 G HN 0.807 nan 8.290 nan 0.000 0.480 1030 E N -0.952 118.746 120.200 -0.836 0.000 2.390 1030 E HA 0.606 4.665 4.350 -0.484 0.000 0.280 1030 E C -1.550 174.922 176.600 -0.213 0.000 0.992 1030 E CA -1.075 54.959 56.400 -0.609 0.000 0.790 1030 E CB 2.228 31.697 29.700 -0.384 0.000 1.248 1030 E HN 0.693 nan 8.360 nan 0.000 0.447 1031 E N 0.496 120.544 120.200 -0.254 0.000 2.356 1031 E HA 0.553 4.612 4.350 -0.484 0.000 0.275 1031 E C -1.819 174.681 176.600 -0.166 0.000 0.904 1031 E CA -0.785 55.580 56.400 -0.058 0.000 0.757 1031 E CB 0.996 30.732 29.700 0.060 0.000 1.232 1031 E HN 0.516 nan 8.360 nan 0.000 0.442 1032 W N 1.596 122.958 121.300 0.103 0.000 2.433 1032 W HA 0.746 5.116 4.660 -0.484 0.000 0.315 1032 W C 0.410 176.982 176.519 0.088 0.000 1.087 1032 W CA -0.330 57.095 57.345 0.135 0.000 1.205 1032 W CB 2.393 31.935 29.460 0.138 0.000 1.288 1032 W HN 0.810 nan 8.180 nan 0.000 0.504 1033 G N 0.825 109.813 108.800 0.314 0.000 2.733 1033 G HA2 0.741 4.411 3.960 -0.484 0.000 0.288 1033 G HA3 0.741 4.411 3.960 -0.484 0.000 0.288 1033 G C -1.427 173.604 174.900 0.219 0.000 1.373 1033 G CA -0.876 44.352 45.100 0.214 0.000 0.895 1033 G HN 0.726 nan 8.290 nan 0.000 0.479 1034 V N -2.672 117.342 119.914 0.166 0.000 3.040 1034 V HA 0.762 4.592 4.120 -0.484 0.000 0.312 1034 V C -0.647 175.526 176.094 0.131 0.000 1.115 1034 V CA -1.517 60.877 62.300 0.157 0.000 0.998 1034 V CB 2.073 33.965 31.823 0.116 0.000 1.042 1034 V HN 0.712 nan 8.190 nan 0.000 0.433 1035 R N 2.602 123.182 120.500 0.133 0.000 2.280 1035 R HA 0.374 4.423 4.340 -0.484 0.000 0.326 1035 R C -2.028 174.292 176.300 0.034 0.000 1.080 1035 R CA -1.569 54.596 56.100 0.108 0.000 1.002 1035 R CB 1.297 31.682 30.300 0.141 0.000 1.136 1035 R HN 0.590 nan 8.270 nan 0.000 0.509 1036 P HA -0.243 nan 4.420 nan 0.000 0.216 1036 P C 0.467 177.472 177.300 -0.492 0.000 1.157 1036 P CA 1.333 64.284 63.100 -0.249 0.000 0.880 1036 P CB 0.323 32.040 31.700 0.029 0.000 0.791 1037 D N -0.919 119.447 120.400 -0.058 0.000 2.106 1037 D HA -0.136 4.214 4.640 -0.484 0.000 0.191 1037 D C 2.307 178.594 176.300 -0.023 0.000 0.997 1037 D CA 1.869 55.879 54.000 0.015 0.000 0.834 1037 D CB -1.297 39.566 40.800 0.106 0.000 0.956 1037 D HN 0.157 nan 8.370 nan 0.000 0.448 1038 G N 1.051 109.947 108.800 0.160 0.000 2.469 1038 G HA2 -0.259 3.410 3.960 -0.484 0.000 0.219 1038 G HA3 -0.259 3.410 3.960 -0.484 0.000 0.219 1038 G C 1.825 176.827 174.900 0.171 0.000 1.150 1038 G CA 0.557 45.832 45.100 0.293 0.000 0.763 1038 G HN 0.283 nan 8.290 nan 0.000 0.561 1039 I N -0.045 120.538 120.570 0.022 0.000 2.163 1039 I HA -0.182 3.697 4.170 -0.484 0.000 0.243 1039 I C 2.447 178.665 176.117 0.170 0.000 1.085 1039 I CA 1.147 62.532 61.300 0.141 0.000 1.347 1039 I CB -0.291 37.667 38.000 -0.069 0.000 1.044 1039 I HN 0.100 nan 8.210 nan 0.000 0.408 1040 F N -0.061 120.001 119.950 0.186 0.000 2.259 1040 F HA -0.104 4.131 4.527 -0.486 0.000 0.298 1040 F C 2.166 177.956 175.800 -0.017 0.000 1.088 1040 F CA 0.782 58.817 58.000 0.059 0.000 1.358 1040 F CB -1.232 37.715 39.000 -0.090 0.000 1.040 1040 F HN -0.070 nan 8.300 nan 0.000 0.505 1041 F N 0.723 120.776 119.950 0.172 0.000 2.095 1041 F HA -0.177 4.058 4.527 -0.485 0.000 0.298 1041 F C 2.538 178.184 175.800 -0.256 0.000 1.104 1041 F CA 1.070 59.086 58.000 0.025 0.000 1.232 1041 F CB -1.334 37.726 39.000 0.099 0.000 0.987 1041 F HN -0.027 nan 8.300 nan 0.000 0.475 1042 A N -0.641 122.110 122.820 -0.114 0.000 1.930 1042 A HA -0.189 3.840 4.320 -0.484 0.000 0.217 1042 A C 2.072 179.406 177.584 -0.417 0.000 1.175 1042 A CA 1.704 53.370 52.037 -0.619 0.000 0.627 1042 A CB -0.723 17.670 19.000 -1.011 0.000 0.815 1042 A HN 0.322 nan 8.150 nan 0.000 0.443 1043 E N 0.214 120.484 120.200 0.118 0.000 2.204 1043 E HA 0.005 4.064 4.350 -0.484 0.000 0.194 1043 E C 1.856 178.606 176.600 0.249 0.000 0.989 1043 E CA 1.246 57.934 56.400 0.481 0.000 0.824 1043 E CB -0.337 29.745 29.700 0.636 0.000 0.756 1043 E HN 0.480 nan 8.360 nan 0.000 0.477 1044 A N 0.290 123.168 122.820 0.097 0.000 1.968 1044 A HA 0.121 4.151 4.320 -0.484 0.000 0.217 1044 A C 2.314 179.873 177.584 -0.042 0.000 1.169 1044 A CA 1.451 53.511 52.037 0.037 0.000 0.638 1044 A CB -0.575 18.453 19.000 0.046 0.000 0.812 1044 A HN 0.356 nan 8.150 nan 0.000 0.446 1045 A N -1.362 121.336 122.820 -0.205 0.000 1.898 1045 A HA 0.051 4.080 4.320 -0.484 0.000 0.214 1045 A C 2.075 179.630 177.584 -0.048 0.000 1.183 1045 A CA 1.391 53.267 52.037 -0.269 0.000 0.622 1045 A CB -0.796 17.691 19.000 -0.855 0.000 0.824 1045 A HN 0.627 nan 8.150 nan 0.000 0.444 1046 Y N 0.844 121.090 120.300 -0.090 0.000 2.049 1046 Y HA -0.284 3.976 4.550 -0.484 0.000 0.277 1046 Y C 2.487 178.430 175.900 0.072 0.000 1.143 1046 Y CA 2.447 60.592 58.100 0.074 0.000 1.115 1046 Y CB -0.674 37.947 38.460 0.268 0.000 0.975 1046 Y HN 0.411 nan 8.280 nan 0.000 0.487 1047 Q N -0.239 119.565 119.800 0.007 0.000 2.291 1047 Q HA -0.183 3.866 4.340 -0.484 0.000 0.206 1047 Q C 2.306 178.244 176.000 -0.104 0.000 0.976 1047 Q CA 1.233 56.965 55.803 -0.118 0.000 0.875 1047 Q CB -0.157 28.601 28.738 0.033 0.000 0.927 1047 Q HN 0.528 nan 8.270 nan 0.000 0.450 1048 R N 0.249 120.715 120.500 -0.058 0.000 2.073 1048 R HA -0.052 3.997 4.340 -0.484 0.000 0.229 1048 R C 2.284 178.552 176.300 -0.054 0.000 1.120 1048 R CA 0.807 56.880 56.100 -0.044 0.000 0.967 1048 R CB -0.141 30.145 30.300 -0.023 0.000 0.862 1048 R HN 0.141 nan 8.270 nan 0.000 0.436 1049 R N 1.263 121.725 120.500 -0.064 0.000 2.092 1049 R HA -0.136 3.913 4.340 -0.484 0.000 0.231 1049 R C 2.053 178.298 176.300 -0.093 0.000 1.119 1049 R CA 1.537 57.606 56.100 -0.051 0.000 0.970 1049 R CB 0.022 30.314 30.300 -0.013 0.000 0.864 1049 R HN 0.019 nan 8.270 nan 0.000 0.440 1050 K N 0.409 120.697 120.400 -0.187 0.000 2.002 1050 K HA -0.110 3.919 4.320 -0.484 0.000 0.209 1050 K C 2.166 178.703 176.600 -0.105 0.000 1.048 1050 K CA 1.369 57.543 56.287 -0.189 0.000 0.930 1050 K CB -0.144 32.162 32.500 -0.324 0.000 0.714 1050 K HN 0.142 nan 8.250 nan 0.000 0.438 1051 L N 0.941 122.109 121.223 -0.092 0.000 2.081 1051 L HA -0.259 3.791 4.340 -0.484 0.000 0.212 1051 L C 2.494 179.341 176.870 -0.038 0.000 1.080 1051 L CA 1.513 56.321 54.840 -0.054 0.000 0.754 1051 L CB -0.278 41.754 42.059 -0.044 0.000 0.893 1051 L HN 0.367 nan 8.230 nan 0.000 0.433 1052 E N -0.189 119.989 120.200 -0.036 0.000 2.047 1052 E HA -0.220 3.840 4.350 -0.484 0.000 0.191 1052 E C 2.343 178.933 176.600 -0.017 0.000 0.987 1052 E CA 1.007 57.395 56.400 -0.021 0.000 0.799 1052 E CB 0.100 29.792 29.700 -0.014 0.000 0.752 1052 E HN 0.383 nan 8.360 nan 0.000 0.449 1053 R N 0.102 120.588 120.500 -0.023 0.000 2.120 1053 R HA -0.070 3.979 4.340 -0.484 0.000 0.234 1053 R C 2.393 178.684 176.300 -0.015 0.000 1.123 1053 R CA 1.010 57.101 56.100 -0.015 0.000 0.975 1053 R CB -0.168 30.122 30.300 -0.017 0.000 0.866 1053 R HN 0.282 nan 8.270 nan 0.000 0.446 1054 I N 0.771 121.327 120.570 -0.023 0.000 2.252 1054 I HA -0.225 3.654 4.170 -0.484 0.000 0.245 1054 I C 1.939 178.049 176.117 -0.013 0.000 1.102 1054 I CA 1.356 62.645 61.300 -0.018 0.000 1.385 1054 I CB -0.127 37.858 38.000 -0.024 0.000 1.064 1054 I HN 0.236 nan 8.210 nan 0.000 0.414 1055 E N 0.811 121.003 120.200 -0.013 0.000 2.106 1055 E HA -0.194 3.865 4.350 -0.484 0.000 0.192 1055 E C 2.295 178.891 176.600 -0.006 0.000 0.984 1055 E CA 1.214 57.608 56.400 -0.009 0.000 0.806 1055 E CB -0.127 29.567 29.700 -0.009 0.000 0.750 1055 E HN 0.490 nan 8.360 nan 0.000 0.458 1056 A N 1.367 124.184 122.820 -0.005 0.000 1.930 1056 A HA -0.162 3.868 4.320 -0.484 0.000 0.217 1056 A C 2.035 179.619 177.584 -0.001 0.000 1.175 1056 A CA 1.119 53.155 52.037 -0.002 0.000 0.627 1056 A CB -0.298 18.702 19.000 0.000 0.000 0.815 1056 A HN 0.063 nan 8.150 nan 0.000 0.443 1057 R N -1.197 119.301 120.500 -0.002 0.000 2.115 1057 R HA -0.028 4.021 4.340 -0.484 0.000 0.230 1057 R C 1.799 178.098 176.300 -0.002 0.000 1.111 1057 R CA 0.961 57.060 56.100 -0.001 0.000 0.976 1057 R CB -0.351 29.948 30.300 -0.002 0.000 0.870 1057 R HN 0.379 nan 8.270 nan 0.000 0.445 1058 L N 0.157 121.378 121.223 -0.003 0.000 2.005 1058 L HA -0.086 3.964 4.340 -0.484 0.000 0.207 1058 L C 2.102 178.970 176.870 -0.002 0.000 1.072 1058 L CA 1.754 56.592 54.840 -0.003 0.000 0.744 1058 L CB -0.686 41.370 42.059 -0.005 0.000 0.895 1058 L HN -0.002 nan 8.230 nan 0.000 0.433 1059 S N -0.601 115.098 115.700 -0.002 0.000 2.442 1059 S HA -0.131 4.048 4.470 -0.484 0.000 0.236 1059 S C 1.974 176.574 174.600 0.000 0.000 1.007 1059 S CA 0.954 59.153 58.200 -0.001 0.000 0.965 1059 S CB -0.304 62.896 63.200 -0.001 0.000 0.773 1059 S HN 0.500 nan 8.310 nan 0.000 0.504 1060 A N 0.783 123.603 122.820 0.000 0.000 1.943 1060 A HA 0.229 4.258 4.320 -0.484 0.000 0.213 1060 A C 1.965 179.549 177.584 0.001 0.000 1.181 1060 A CA 0.421 52.459 52.037 0.001 0.000 0.653 1060 A CB -0.455 18.546 19.000 0.002 0.000 0.833 1060 A HN 0.401 nan 8.150 nan 0.000 0.451 1061 L N 0.650 121.873 121.223 0.000 0.000 2.046 1061 L HA -0.057 3.992 4.340 -0.484 0.000 0.208 1061 L C 0.966 177.836 176.870 -0.000 0.000 1.077 1061 L CA 1.389 56.229 54.840 0.000 0.000 0.747 1061 L CB -0.534 41.524 42.059 -0.001 0.000 0.896 1061 L HN 0.459 nan 8.230 nan 0.000 0.432 1062 E N -0.039 120.161 120.200 -0.000 0.000 2.428 1062 E HA 0.204 4.263 4.350 -0.484 0.000 0.257 1062 E C -0.171 176.429 176.600 0.000 0.000 1.197 1062 E CA -0.042 56.357 56.400 -0.000 0.000 0.974 1062 E CB 0.091 29.791 29.700 -0.001 0.000 0.976 1062 E HN 0.303 nan 8.360 nan 0.000 0.463 1063 Q N 0.000 119.800 119.800 0.000 0.000 2.315 1063 Q HA 0.000 4.049 4.340 -0.484 0.000 0.214 1063 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1063 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 1063 Q HN 0.000 nan 8.270 nan 0.000 0.481