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 1fvr_1_B DATA FIRST_RESID 813 DATA SEQUENCE PTIYPVLDWN DIKFQDVIGE GNFGQVLKAR IKKDGLRMDA AIKRMKEYXX DATA SEQUENCE XXXXRDFAGE LEVLCKLGHH PNIINLLGAC EHRGYLYLAI EYAPHGNLLD DATA SEQUENCE FLRKSRVLET DPAFAIANST ASTLSSQQLL HFAADVARGM DYLSQKQFIH DATA SEQUENCE RDLAARNILV GENYVAKIAD FGLSRGQEVY VKKXXXRLPV RWMAIESLNY DATA SEQUENCE SVYTTNSDVW SYGVLLWEIV SLGGTPYCGM TCAELYEKLP QGYRLEKPLN DATA SEQUENCE CDDEVYDLMR QCWREKPYER PSFAQILVSL NRMLEERKTY VNTTLYEKFT DATA SEQUENCE YAGIDCSAE 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 813 P HA 0.000 nan 4.420 nan 0.000 0.216 813 P C 0.000 177.308 177.300 0.014 0.000 1.155 813 P CA 0.000 63.111 63.100 0.018 0.000 0.800 813 P CB 0.000 31.709 31.700 0.015 0.000 0.726 814 T N 0.533 115.100 114.554 0.022 0.000 2.824 814 T HA 0.661 5.019 4.350 0.013 0.000 0.282 814 T C -0.140 174.443 174.700 -0.195 0.000 0.993 814 T CA -0.302 61.721 62.100 -0.128 0.000 0.967 814 T CB 1.562 70.279 68.868 -0.252 0.000 0.960 814 T HN 0.365 nan 8.240 nan 0.000 0.441 815 I N 3.521 123.951 120.570 -0.232 0.000 2.336 815 I HA 0.407 4.585 4.170 0.013 0.000 0.292 815 I C -0.863 175.121 176.117 -0.222 0.000 0.991 815 I CA -0.825 60.422 61.300 -0.088 0.000 1.227 815 I CB 0.820 38.839 38.000 0.031 0.000 1.366 815 I HN 0.583 nan 8.210 nan 0.000 0.466 816 Y N 6.614 126.974 120.300 0.101 0.000 2.496 816 Y HA 0.520 5.077 4.550 0.013 0.000 0.331 816 Y C -1.953 174.007 175.900 0.100 0.000 1.140 816 Y CA -2.595 55.560 58.100 0.092 0.000 1.166 816 Y CB 0.319 38.826 38.460 0.078 0.000 1.249 816 Y HN 0.392 nan 8.280 nan 0.000 0.479 817 P HA 0.147 nan 4.420 nan 0.000 0.274 817 P C -0.854 176.523 177.300 0.128 0.000 1.246 817 P CA -0.311 62.925 63.100 0.226 0.000 0.795 817 P CB 1.243 33.029 31.700 0.143 0.000 1.006 818 V N 2.407 122.392 119.914 0.118 0.000 2.470 818 V HA 0.098 4.225 4.120 0.013 0.000 0.276 818 V C 0.804 176.938 176.094 0.066 0.000 1.040 818 V CA -0.107 62.227 62.300 0.056 0.000 1.008 818 V CB -0.036 31.824 31.823 0.061 0.000 0.990 818 V HN 0.317 nan 8.190 nan 0.000 0.477 819 L N 3.732 124.993 121.223 0.062 0.000 2.343 819 L HA 0.507 4.854 4.340 0.013 0.000 0.275 819 L C -0.037 176.866 176.870 0.055 0.000 1.056 819 L CA -0.606 54.260 54.840 0.044 0.000 0.804 819 L CB 1.372 43.448 42.059 0.028 0.000 1.203 819 L HN 0.583 nan 8.230 nan 0.000 0.440 820 D N 1.016 121.430 120.400 0.024 0.000 2.313 820 D HA -0.002 4.645 4.640 0.013 0.000 0.239 820 D C 0.779 177.089 176.300 0.017 0.000 1.142 820 D CA -0.358 53.669 54.000 0.045 0.000 0.847 820 D CB 0.810 41.624 40.800 0.023 0.000 1.082 820 D HN 0.511 nan 8.370 nan 0.000 0.480 821 W N 4.928 126.164 121.300 -0.107 0.000 2.292 821 W HA -0.288 4.379 4.660 0.012 0.000 0.304 821 W C 0.536 176.923 176.519 -0.220 0.000 1.228 821 W CA 1.161 58.375 57.345 -0.218 0.000 1.241 821 W CB -0.094 29.211 29.460 -0.258 0.000 1.142 821 W HN 0.494 nan 8.180 nan 0.000 0.520 822 N N 0.535 119.180 118.700 -0.092 0.000 2.453 822 N HA -0.128 4.620 4.740 0.013 0.000 0.183 822 N C 0.676 176.030 175.510 -0.262 0.000 1.041 822 N CA 1.350 54.296 53.050 -0.173 0.000 0.900 822 N CB -0.584 37.893 38.487 -0.017 0.000 0.961 822 N HN 0.217 nan 8.380 nan 0.000 0.443 823 D N 0.401 120.651 120.400 -0.249 0.000 2.328 823 D HA 0.159 4.807 4.640 0.013 0.000 0.221 823 D C 0.249 176.337 176.300 -0.355 0.000 1.072 823 D CA 0.117 53.973 54.000 -0.240 0.000 0.850 823 D CB 0.704 41.412 40.800 -0.153 0.000 0.922 823 D HN 0.263 nan 8.370 nan 0.000 0.516 824 I N 1.007 121.237 120.570 -0.567 0.000 2.354 824 I HA 0.195 4.373 4.170 0.013 0.000 0.292 824 I C 0.272 175.852 176.117 -0.896 0.000 0.989 824 I CA -0.633 60.207 61.300 -0.768 0.000 1.188 824 I CB 1.664 39.043 38.000 -1.035 0.000 1.342 824 I HN -0.417 nan 8.210 nan 0.000 0.457 825 K N 7.234 127.203 120.400 -0.717 0.000 2.425 825 K HA 0.480 4.807 4.320 0.013 0.000 0.259 825 K C -1.293 174.986 176.600 -0.535 0.000 0.978 825 K CA -0.497 55.455 56.287 -0.557 0.000 0.883 825 K CB 0.907 33.214 32.500 -0.322 0.000 1.110 825 K HN 0.307 nan 8.250 nan 0.000 0.436 826 F N 3.118 122.937 119.950 -0.218 0.000 2.427 826 F HA 0.169 4.704 4.527 0.014 0.000 0.352 826 F C 1.390 177.111 175.800 -0.132 0.000 1.100 826 F CA -0.002 57.901 58.000 -0.162 0.000 1.191 826 F CB 1.510 40.433 39.000 -0.128 0.000 1.128 826 F HN 0.579 nan 8.300 nan 0.000 0.533 827 Q N 0.251 120.077 119.800 0.043 0.000 2.342 827 Q HA 0.190 4.537 4.340 0.013 0.000 0.261 827 Q C -0.476 175.516 176.000 -0.014 0.000 0.841 827 Q CA 0.009 55.800 55.803 -0.020 0.000 0.969 827 Q CB 1.148 29.832 28.738 -0.089 0.000 1.136 827 Q HN 0.613 nan 8.270 nan 0.000 0.528 828 D N -1.055 119.342 120.400 -0.004 0.000 2.738 828 D HA 0.284 4.932 4.640 0.013 0.000 0.308 828 D C -1.755 174.542 176.300 -0.005 0.000 1.311 828 D CA -0.505 53.488 54.000 -0.012 0.000 0.799 828 D CB 2.202 42.985 40.800 -0.028 0.000 1.332 828 D HN -0.179 nan 8.370 nan 0.000 0.441 829 V N 2.113 122.023 119.914 -0.008 0.000 2.487 829 V HA 0.664 4.791 4.120 0.013 0.000 0.298 829 V C 0.311 176.408 176.094 0.004 0.000 1.028 829 V CA -0.525 61.770 62.300 -0.009 0.000 0.860 829 V CB 1.088 32.898 31.823 -0.021 0.000 0.991 829 V HN 0.530 nan 8.190 nan 0.000 0.427 830 I N 1.538 122.115 120.570 0.013 0.000 3.509 830 I HA 1.047 5.225 4.170 0.013 0.000 0.311 830 I C 0.149 176.279 176.117 0.022 0.000 1.178 830 I CA -1.014 60.302 61.300 0.027 0.000 0.963 830 I CB 2.244 40.279 38.000 0.058 0.000 1.352 830 I HN 0.613 nan 8.210 nan 0.000 0.482 831 G N 0.337 109.154 108.800 0.029 0.000 2.454 831 G HA2 0.634 4.602 3.960 0.013 0.000 0.329 831 G HA3 0.634 4.602 3.960 0.013 0.000 0.329 831 G C -1.411 173.511 174.900 0.036 0.000 1.177 831 G CA -0.348 44.769 45.100 0.028 0.000 0.951 831 G HN 0.844 nan 8.290 nan 0.000 0.485 832 E N 0.701 120.936 120.200 0.057 0.000 2.934 832 E HA 0.438 4.795 4.350 0.013 0.000 0.343 832 E C 0.761 177.461 176.600 0.167 0.000 1.148 832 E CA 0.278 56.726 56.400 0.080 0.000 0.803 832 E CB -0.184 29.535 29.700 0.032 0.000 1.541 832 E HN 1.334 nan 8.360 nan 0.000 0.380 833 G N 3.575 112.437 108.800 0.104 0.000 2.596 833 G HA2 -0.465 3.503 3.960 0.013 0.000 0.295 833 G HA3 -0.465 3.503 3.960 0.013 0.000 0.295 833 G C 0.642 175.598 174.900 0.092 0.000 1.240 833 G CA 0.471 45.631 45.100 0.099 0.000 0.985 833 G HN 0.738 nan 8.290 nan 0.000 0.555 834 N N 0.151 118.894 118.700 0.071 0.000 2.571 834 N HA 0.127 4.875 4.740 0.013 0.000 0.189 834 N C 1.726 177.228 175.510 -0.012 0.000 1.154 834 N CA 0.898 53.957 53.050 0.015 0.000 0.907 834 N CB -0.101 38.367 38.487 -0.033 0.000 0.977 834 N HN 0.429 nan 8.380 nan 0.000 0.449 835 F N 1.453 121.396 119.950 -0.012 0.000 2.661 835 F HA 0.150 4.684 4.527 0.011 0.000 0.298 835 F C 2.013 177.653 175.800 -0.266 0.000 1.137 835 F CA 0.753 58.603 58.000 -0.250 0.000 1.454 835 F CB -0.154 38.735 39.000 -0.185 0.000 1.103 835 F HN 0.228 nan 8.300 nan 0.000 0.577 836 G N -0.032 108.791 108.800 0.038 0.000 2.552 836 G HA2 -0.255 3.713 3.960 0.013 0.000 0.265 836 G HA3 -0.255 3.713 3.960 0.013 0.000 0.265 836 G C -0.459 174.445 174.900 0.007 0.000 1.234 836 G CA -0.659 44.443 45.100 0.003 0.000 0.944 836 G HN 0.069 nan 8.290 nan 0.000 0.568 837 Q N 0.540 120.331 119.800 -0.015 0.000 2.313 837 Q HA 0.491 4.838 4.340 0.013 0.000 0.266 837 Q C 0.704 176.686 176.000 -0.031 0.000 0.989 837 Q CA 0.413 56.206 55.803 -0.016 0.000 0.890 837 Q CB 1.191 29.917 28.738 -0.021 0.000 1.200 837 Q HN 1.540 nan 8.270 nan 0.000 0.396 838 V N -0.280 119.621 119.914 -0.022 0.000 3.130 838 V HA 0.615 4.742 4.120 0.013 0.000 0.310 838 V C -0.564 175.525 176.094 -0.008 0.000 1.158 838 V CA -1.267 61.016 62.300 -0.030 0.000 1.029 838 V CB 1.840 33.629 31.823 -0.056 0.000 1.057 838 V HN 0.596 nan 8.190 nan 0.000 0.436 839 L N 2.208 123.443 121.223 0.020 0.000 2.276 839 L HA 0.525 4.873 4.340 0.013 0.000 0.286 839 L C 0.346 177.254 176.870 0.062 0.000 1.061 839 L CA -0.257 54.620 54.840 0.062 0.000 0.807 839 L CB 1.212 43.360 42.059 0.148 0.000 1.177 839 L HN 0.773 nan 8.230 nan 0.000 0.429 840 K N 3.157 123.564 120.400 0.011 0.000 2.322 840 K HA 0.679 5.007 4.320 0.013 0.000 0.283 840 K C -0.575 175.972 176.600 -0.087 0.000 1.042 840 K CA -0.065 56.167 56.287 -0.092 0.000 0.958 840 K CB 0.926 33.331 32.500 -0.159 0.000 0.984 840 K HN 0.751 nan 8.250 nan 0.000 0.473 841 A N 4.180 126.898 122.820 -0.170 0.000 2.515 841 A HA 0.605 4.933 4.320 0.013 0.000 0.299 841 A C -1.453 175.984 177.584 -0.246 0.000 1.179 841 A CA -0.942 50.975 52.037 -0.199 0.000 0.656 841 A CB 1.268 20.136 19.000 -0.220 0.000 1.306 841 A HN 0.716 nan 8.150 nan 0.000 0.459 842 R N 0.096 120.434 120.500 -0.269 0.000 2.561 842 R HA 0.645 4.993 4.340 0.013 0.000 0.297 842 R C -0.889 175.260 176.300 -0.253 0.000 0.969 842 R CA -0.336 55.625 56.100 -0.230 0.000 0.879 842 R CB 1.652 31.829 30.300 -0.206 0.000 1.178 842 R HN 0.813 nan 8.270 nan 0.000 0.445 843 I N -1.886 118.569 120.570 -0.192 0.000 3.294 843 I HA 0.575 4.753 4.170 0.013 0.000 0.311 843 I C -0.778 175.260 176.117 -0.131 0.000 1.111 843 I CA -1.150 60.041 61.300 -0.182 0.000 0.976 843 I CB 2.199 40.116 38.000 -0.139 0.000 1.260 843 I HN 0.319 nan 8.210 nan 0.000 0.474 844 K N 2.531 122.865 120.400 -0.111 0.000 2.464 844 K HA 0.426 4.753 4.320 0.013 0.000 0.252 844 K C -1.356 175.215 176.600 -0.048 0.000 1.000 844 K CA -0.560 55.680 56.287 -0.078 0.000 0.951 844 K CB 1.074 33.527 32.500 -0.079 0.000 1.183 844 K HN 0.717 nan 8.250 nan 0.000 0.445 845 K N 3.928 124.305 120.400 -0.037 0.000 2.426 845 K HA 0.157 4.484 4.320 0.013 0.000 0.254 845 K C -0.985 175.605 176.600 -0.018 0.000 0.936 845 K CA -0.369 55.907 56.287 -0.018 0.000 0.801 845 K CB 0.982 33.476 32.500 -0.010 0.000 1.139 845 K HN 0.656 nan 8.250 nan 0.000 0.424 846 D N 3.376 123.770 120.400 -0.010 0.000 2.800 846 D HA -0.181 4.466 4.640 0.013 0.000 0.232 846 D C 0.633 176.923 176.300 -0.017 0.000 1.137 846 D CA 1.584 55.577 54.000 -0.012 0.000 0.718 846 D CB -1.231 39.560 40.800 -0.016 0.000 1.084 846 D HN 1.098 nan 8.370 nan 0.000 0.432 847 G N -1.095 107.693 108.800 -0.019 0.000 2.212 847 G HA2 -0.336 3.632 3.960 0.013 0.000 0.266 847 G HA3 -0.336 3.632 3.960 0.013 0.000 0.266 847 G C 0.314 175.196 174.900 -0.030 0.000 0.978 847 G CA 0.655 45.741 45.100 -0.023 0.000 0.632 847 G HN 0.487 nan 8.290 nan 0.000 0.537 848 L N 0.601 121.805 121.223 -0.032 0.000 2.334 848 L HA 0.581 4.928 4.340 0.013 0.000 0.276 848 L C 0.683 177.523 176.870 -0.050 0.000 1.014 848 L CA -1.163 53.654 54.840 -0.038 0.000 0.815 848 L CB 1.411 43.450 42.059 -0.033 0.000 1.268 848 L HN 0.011 nan 8.230 nan 0.000 0.428 849 R N 4.293 124.758 120.500 -0.058 0.000 2.265 849 R HA 0.527 4.875 4.340 0.013 0.000 0.314 849 R C -0.539 175.718 176.300 -0.071 0.000 1.053 849 R CA -0.209 55.846 56.100 -0.075 0.000 0.931 849 R CB 1.267 31.517 30.300 -0.083 0.000 1.024 849 R HN 0.638 nan 8.270 nan 0.000 0.457 850 M N -0.606 118.946 119.600 -0.079 0.000 2.667 850 M HA 0.493 4.981 4.480 0.013 0.000 0.286 850 M C -1.174 175.071 176.300 -0.091 0.000 1.270 850 M CA -1.144 54.115 55.300 -0.069 0.000 0.826 850 M CB 1.819 34.391 32.600 -0.047 0.000 1.743 850 M HN 0.065 nan 8.290 nan 0.000 0.460 851 D N 1.180 121.534 120.400 -0.078 0.000 2.341 851 D HA 0.767 5.415 4.640 0.013 0.000 0.245 851 D C -0.659 175.601 176.300 -0.067 0.000 1.106 851 D CA 0.433 54.361 54.000 -0.120 0.000 0.905 851 D CB 1.659 42.406 40.800 -0.089 0.000 1.202 851 D HN 0.874 nan 8.370 nan 0.000 0.426 852 A N 0.145 122.894 122.820 -0.118 0.000 2.511 852 A HA 0.766 5.093 4.320 0.013 0.000 0.293 852 A C -1.737 175.808 177.584 -0.065 0.000 1.098 852 A CA -0.397 51.617 52.037 -0.039 0.000 0.643 852 A CB 0.964 19.930 19.000 -0.056 0.000 1.302 852 A HN 0.562 nan 8.150 nan 0.000 0.446 853 A N -0.196 122.609 122.820 -0.026 0.000 2.380 853 A HA 0.843 5.170 4.320 0.013 0.000 0.315 853 A C -1.035 176.525 177.584 -0.041 0.000 1.101 853 A CA -0.419 51.599 52.037 -0.032 0.000 0.771 853 A CB 0.873 19.854 19.000 -0.032 0.000 1.287 853 A HN 0.879 nan 8.150 nan 0.000 0.436 854 I N 1.421 122.002 120.570 0.017 0.000 2.447 854 I HA 0.312 4.489 4.170 0.013 0.000 0.287 854 I C -0.473 175.672 176.117 0.047 0.000 1.023 854 I CA -0.773 60.576 61.300 0.083 0.000 1.083 854 I CB 2.126 40.282 38.000 0.262 0.000 1.245 854 I HN 0.590 nan 8.210 nan 0.000 0.434 855 K N 6.956 127.362 120.400 0.010 0.000 2.253 855 K HA 0.312 4.640 4.320 0.013 0.000 0.277 855 K C -0.380 176.217 176.600 -0.006 0.000 1.053 855 K CA -0.365 55.909 56.287 -0.022 0.000 0.892 855 K CB 0.672 33.167 32.500 -0.007 0.000 1.102 855 K HN 0.464 nan 8.250 nan 0.000 0.469 856 R N 4.998 125.442 120.500 -0.094 0.000 2.216 856 R HA 0.294 4.641 4.340 0.013 0.000 0.332 856 R C -0.682 175.603 176.300 -0.025 0.000 1.056 856 R CA -0.055 55.912 56.100 -0.222 0.000 0.901 856 R CB 0.398 30.471 30.300 -0.377 0.000 1.039 856 R HN 0.660 nan 8.270 nan 0.000 0.456 857 M N 3.954 123.602 119.600 0.081 0.000 2.181 857 M HA 0.293 4.780 4.480 0.013 0.000 0.323 857 M C 0.003 176.349 176.300 0.077 0.000 1.004 857 M CA -0.497 54.929 55.300 0.209 0.000 0.941 857 M CB 1.922 34.791 32.600 0.448 0.000 1.579 857 M HN 0.563 nan 8.290 nan 0.000 0.427 858 K N 2.428 122.823 120.400 -0.008 0.000 2.379 858 K HA 0.160 4.487 4.320 0.013 0.000 0.284 858 K C 0.249 176.495 176.600 -0.591 0.000 1.044 858 K CA 0.081 56.117 56.287 -0.418 0.000 0.974 858 K CB -0.146 32.179 32.500 -0.292 0.000 0.962 858 K HN 0.892 nan 8.250 nan 0.000 0.474 859 E N -0.005 119.684 120.200 -0.850 0.000 2.250 859 E HA 0.084 4.441 4.350 0.013 0.000 0.192 859 E C 0.966 177.217 176.600 -0.581 0.000 0.986 859 E CA 1.163 56.873 56.400 -1.150 0.000 0.849 859 E CB 0.066 29.189 29.700 -0.963 0.000 0.797 859 E HN 0.769 nan 8.360 nan 0.000 0.482 868 D N -0.516 119.926 120.400 0.070 0.000 2.194 868 D HA -0.039 4.608 4.640 0.013 0.000 0.204 868 D C 1.514 177.860 176.300 0.076 0.000 0.964 868 D CA 1.705 55.737 54.000 0.052 0.000 0.846 868 D CB 0.157 40.992 40.800 0.057 0.000 0.962 868 D HN 0.451 nan 8.370 nan 0.000 0.490 869 F N 1.862 121.805 119.950 -0.013 0.000 2.084 869 F HA -0.040 4.494 4.527 0.012 0.000 0.296 869 F C 2.214 178.009 175.800 -0.007 0.000 1.111 869 F CA 1.862 59.861 58.000 -0.002 0.000 1.224 869 F CB -0.619 38.378 39.000 -0.004 0.000 0.991 869 F HN -0.036 nan 8.300 nan 0.000 0.471 870 A N 0.447 123.207 122.820 -0.100 0.000 1.940 870 A HA -0.080 4.248 4.320 0.013 0.000 0.219 870 A C 2.473 179.934 177.584 -0.205 0.000 1.176 870 A CA 1.792 53.709 52.037 -0.199 0.000 0.631 870 A CB -1.863 17.130 19.000 -0.012 0.000 0.814 870 A HN 0.561 nan 8.150 nan 0.000 0.446 871 G N -0.440 108.277 108.800 -0.138 0.000 2.421 871 G HA2 -0.204 3.764 3.960 0.013 0.000 0.216 871 G HA3 -0.204 3.764 3.960 0.013 0.000 0.216 871 G C 1.408 176.196 174.900 -0.188 0.000 1.171 871 G CA 0.926 45.946 45.100 -0.133 0.000 0.775 871 G HN 0.662 nan 8.290 nan 0.000 0.543 872 E N -0.101 119.961 120.200 -0.230 0.000 2.110 872 E HA -0.049 4.309 4.350 0.013 0.000 0.193 872 E C 2.406 178.830 176.600 -0.294 0.000 0.988 872 E CA 0.464 56.685 56.400 -0.299 0.000 0.804 872 E CB -0.149 29.360 29.700 -0.319 0.000 0.745 872 E HN 0.410 nan 8.360 nan 0.000 0.458 873 L N 1.052 122.063 121.223 -0.354 0.000 2.093 873 L HA -0.182 4.166 4.340 0.013 0.000 0.208 873 L C 2.496 179.265 176.870 -0.168 0.000 1.085 873 L CA 1.226 55.883 54.840 -0.305 0.000 0.755 873 L CB 0.033 41.786 42.059 -0.510 0.000 0.904 873 L HN 0.038 nan 8.230 nan 0.000 0.435 874 E N -0.335 119.768 120.200 -0.161 0.000 2.077 874 E HA -0.188 4.170 4.350 0.013 0.000 0.193 874 E C 1.953 178.507 176.600 -0.078 0.000 0.989 874 E CA 1.786 58.127 56.400 -0.098 0.000 0.800 874 E CB -0.270 29.372 29.700 -0.097 0.000 0.746 874 E HN 0.362 nan 8.360 nan 0.000 0.452 875 V N 0.630 120.480 119.914 -0.106 0.000 2.307 875 V HA -0.234 3.894 4.120 0.013 0.000 0.245 875 V C 2.505 178.637 176.094 0.064 0.000 1.045 875 V CA 1.682 63.939 62.300 -0.072 0.000 1.024 875 V CB -0.538 31.217 31.823 -0.112 0.000 0.651 875 V HN 0.290 nan 8.190 nan 0.000 0.449 876 L N -0.643 120.583 121.223 0.005 0.000 2.042 876 L HA -0.249 4.099 4.340 0.013 0.000 0.210 876 L C 2.561 179.487 176.870 0.093 0.000 1.076 876 L CA 1.602 56.476 54.840 0.057 0.000 0.749 876 L CB -0.771 41.308 42.059 0.032 0.000 0.893 876 L HN 0.386 nan 8.230 nan 0.000 0.432 877 C N -0.185 119.155 119.300 0.067 0.000 2.422 877 C HA -0.117 4.351 4.460 0.013 0.000 0.286 877 C C 2.409 177.470 174.990 0.119 0.000 1.412 877 C CA 0.645 59.717 59.018 0.090 0.000 1.786 877 C CB -0.939 26.844 27.740 0.071 0.000 1.835 877 C HN 0.393 nan 8.230 nan 0.000 0.533 878 K N 0.258 120.749 120.400 0.152 0.000 2.404 878 K HA 0.181 4.509 4.320 0.013 0.000 0.194 878 K C 1.513 178.326 176.600 0.354 0.000 1.023 878 K CA 0.112 56.521 56.287 0.203 0.000 1.094 878 K CB 0.023 32.586 32.500 0.104 0.000 0.841 878 K HN 0.502 nan 8.250 nan 0.000 0.523 879 L N 0.621 122.011 121.223 0.278 0.000 2.093 879 L HA -0.133 4.214 4.340 0.013 0.000 0.208 879 L C 1.366 178.310 176.870 0.124 0.000 1.085 879 L CA 1.176 56.068 54.840 0.087 0.000 0.755 879 L CB -0.868 41.171 42.059 -0.033 0.000 0.904 879 L HN 0.437 nan 8.230 nan 0.000 0.435 880 G N -1.026 107.830 108.800 0.093 0.000 2.569 880 G HA2 -0.293 3.674 3.960 0.013 0.000 0.259 880 G HA3 -0.293 3.674 3.960 0.013 0.000 0.259 880 G C -0.602 174.238 174.900 -0.100 0.000 1.263 880 G CA -0.026 45.157 45.100 0.138 0.000 0.928 880 G HN 0.459 nan 8.290 nan 0.000 0.572 881 H N -0.587 118.577 119.070 0.157 0.000 2.717 881 H HA 0.808 5.372 4.556 0.013 0.000 0.366 881 H C -0.139 175.084 175.328 -0.175 0.000 1.132 881 H CA -0.201 55.855 56.048 0.013 0.000 1.180 881 H CB 1.974 31.741 29.762 0.008 0.000 1.678 881 H HN 0.832 nan 8.280 nan 0.000 0.537 882 H N 2.413 121.328 119.070 -0.258 0.000 3.112 882 H HA 0.116 4.680 4.556 0.013 0.000 0.347 882 H C -2.530 172.668 175.328 -0.217 0.000 1.188 882 H CA -1.802 53.977 56.048 -0.449 0.000 1.240 882 H CB 2.544 31.658 29.762 -1.079 0.000 1.920 882 H HN 0.430 nan 8.280 nan 0.000 0.535 883 P HA -0.057 nan 4.420 nan 0.000 0.218 883 P C 0.050 177.365 177.300 0.025 0.000 1.148 883 P CA 1.405 64.398 63.100 -0.179 0.000 0.822 883 P CB 0.253 31.800 31.700 -0.255 0.000 0.784 884 N N -0.558 118.305 118.700 0.272 0.000 2.320 884 N HA 0.201 4.949 4.740 0.013 0.000 0.237 884 N C 0.289 175.860 175.510 0.101 0.000 1.129 884 N CA -0.244 52.923 53.050 0.194 0.000 0.854 884 N CB -0.197 38.416 38.487 0.209 0.000 1.083 884 N HN 0.289 nan 8.380 nan 0.000 0.504 885 I N -4.209 116.406 120.570 0.076 0.000 3.145 885 I HA 0.520 4.698 4.170 0.013 0.000 0.313 885 I C -0.828 175.318 176.117 0.048 0.000 1.122 885 I CA -1.244 60.076 61.300 0.034 0.000 0.987 885 I CB 1.527 39.518 38.000 -0.015 0.000 1.236 885 I HN -0.273 nan 8.210 nan 0.000 0.453 886 I N 3.684 124.306 120.570 0.087 0.000 2.379 886 I HA 0.198 4.376 4.170 0.013 0.000 0.290 886 I C -0.073 176.090 176.117 0.077 0.000 1.063 886 I CA 0.176 61.535 61.300 0.098 0.000 1.351 886 I CB -0.244 37.883 38.000 0.213 0.000 1.410 886 I HN 0.611 nan 8.210 nan 0.000 0.505 887 N N 7.128 125.852 118.700 0.040 0.000 2.518 887 N HA 0.368 5.116 4.740 0.013 0.000 0.283 887 N C -0.329 175.204 175.510 0.039 0.000 1.119 887 N CA -0.540 52.520 53.050 0.017 0.000 0.983 887 N CB 1.993 40.551 38.487 0.119 0.000 1.139 887 N HN 0.391 nan 8.380 nan 0.000 0.465 888 L N 2.427 123.660 121.223 0.015 0.000 2.331 888 L HA 0.235 4.582 4.340 0.013 0.000 0.278 888 L C 1.432 178.389 176.870 0.145 0.000 1.106 888 L CA -0.249 54.638 54.840 0.078 0.000 0.824 888 L CB 0.723 42.832 42.059 0.084 0.000 1.142 888 L HN 0.386 nan 8.230 nan 0.000 0.443 889 L N 2.801 124.089 121.223 0.108 0.000 2.585 889 L HA 0.388 4.735 4.340 0.013 0.000 0.226 889 L C 0.878 177.809 176.870 0.102 0.000 1.113 889 L CA 0.089 54.993 54.840 0.107 0.000 0.876 889 L CB 0.020 42.111 42.059 0.053 0.000 1.072 889 L HN 0.916 nan 8.230 nan 0.000 0.468 890 G N -0.094 108.771 108.800 0.109 0.000 2.359 890 G HA2 0.410 4.377 3.960 0.013 0.000 0.303 890 G HA3 0.410 4.377 3.960 0.013 0.000 0.303 890 G C -1.902 173.056 174.900 0.097 0.000 1.293 890 G CA -0.250 44.911 45.100 0.101 0.000 0.964 890 G HN 0.201 nan 8.290 nan 0.000 0.531 891 A N -1.871 121.002 122.820 0.089 0.000 2.609 891 A HA 0.931 5.259 4.320 0.013 0.000 0.291 891 A C -0.802 176.867 177.584 0.142 0.000 1.096 891 A CA 0.137 52.252 52.037 0.130 0.000 0.684 891 A CB 1.552 20.628 19.000 0.127 0.000 1.282 891 A HN 2.531 nan 8.150 nan 0.000 0.412 892 C N 0.763 120.202 119.300 0.231 0.000 2.607 892 C HA 0.640 5.108 4.460 0.013 0.000 0.350 892 C C -0.920 174.283 174.990 0.355 0.000 1.101 892 C CA -0.357 58.813 59.018 0.254 0.000 1.282 892 C CB 0.294 28.185 27.740 0.253 0.000 1.825 892 C HN 0.871 nan 8.230 nan 0.000 0.460 893 E N 4.295 124.657 120.200 0.269 0.000 2.259 893 E HA 0.325 4.683 4.350 0.013 0.000 0.281 893 E C -0.606 176.159 176.600 0.275 0.000 1.027 893 E CA -0.013 56.550 56.400 0.271 0.000 0.838 893 E CB 0.817 30.611 29.700 0.156 0.000 1.066 893 E HN 0.714 nan 8.360 nan 0.000 0.401 894 H N 1.841 121.011 119.070 0.167 0.000 3.149 894 H HA 0.213 4.776 4.556 0.012 0.000 0.334 894 H C -0.301 175.036 175.328 0.014 0.000 1.000 894 H CA 0.443 56.439 56.048 -0.086 0.000 1.415 894 H CB 0.797 30.238 29.762 -0.534 0.000 1.819 894 H HN 0.707 nan 8.280 nan 0.000 0.486 895 R N 2.269 122.566 120.500 -0.337 0.000 3.422 895 R HA -0.204 4.143 4.340 0.013 0.000 0.267 895 R C 1.271 177.601 176.300 0.050 0.000 1.074 895 R CA 1.936 57.921 56.100 -0.193 0.000 0.718 895 R CB -3.150 26.992 30.300 -0.263 0.000 1.157 895 R HN 1.881 nan 8.270 nan 0.000 0.440 896 G N -3.542 105.250 108.800 -0.014 0.000 2.179 896 G HA2 -0.233 3.735 3.960 0.013 0.000 0.260 896 G HA3 -0.233 3.735 3.960 0.013 0.000 0.260 896 G C 0.140 174.878 174.900 -0.270 0.000 0.977 896 G CA 0.755 45.770 45.100 -0.141 0.000 0.641 896 G HN 1.621 nan 8.290 nan 0.000 0.533 897 Y N -1.268 119.022 120.300 -0.017 0.000 2.409 897 Y HA 0.659 5.216 4.550 0.012 0.000 0.343 897 Y C 0.127 176.082 175.900 0.093 0.000 0.973 897 Y CA -1.206 56.869 58.100 -0.041 0.000 1.064 897 Y CB 1.905 40.319 38.460 -0.077 0.000 1.207 897 Y HN 0.169 nan 8.280 nan 0.000 0.452 898 L N 4.053 125.383 121.223 0.178 0.000 2.265 898 L HA 0.392 4.739 4.340 0.013 0.000 0.288 898 L C -1.568 175.455 176.870 0.255 0.000 1.058 898 L CA -0.545 54.474 54.840 0.299 0.000 0.809 898 L CB -0.084 42.206 42.059 0.386 0.000 1.179 898 L HN 0.505 nan 8.230 nan 0.000 0.429 899 Y N 6.022 126.493 120.300 0.286 0.000 2.594 899 Y HA 0.351 4.909 4.550 0.013 0.000 0.342 899 Y C -0.177 175.847 175.900 0.207 0.000 1.010 899 Y CA -0.632 57.633 58.100 0.275 0.000 1.270 899 Y CB 1.058 39.736 38.460 0.363 0.000 1.125 899 Y HN 0.483 nan 8.280 nan 0.000 0.513 900 L N 3.848 125.226 121.223 0.259 0.000 2.313 900 L HA 0.570 4.918 4.340 0.013 0.000 0.282 900 L C 0.127 177.077 176.870 0.133 0.000 1.092 900 L CA -0.171 54.791 54.840 0.202 0.000 0.831 900 L CB 0.176 42.370 42.059 0.224 0.000 1.159 900 L HN 0.583 nan 8.230 nan 0.000 0.442 901 A N 7.362 130.245 122.820 0.105 0.000 2.301 901 A HA 0.685 5.013 4.320 0.013 0.000 0.298 901 A C -0.291 177.294 177.584 0.002 0.000 1.185 901 A CA -0.477 51.585 52.037 0.041 0.000 0.830 901 A CB 0.081 19.100 19.000 0.033 0.000 1.112 901 A HN 0.846 nan 8.150 nan 0.000 0.508 902 I N -1.339 119.187 120.570 -0.074 0.000 3.174 902 I HA 0.576 4.753 4.170 0.013 0.000 0.313 902 I C -0.335 175.728 176.117 -0.091 0.000 1.155 902 I CA -1.023 60.202 61.300 -0.125 0.000 0.977 902 I CB 1.718 39.483 38.000 -0.392 0.000 1.248 902 I HN 0.592 nan 8.210 nan 0.000 0.453 903 E N 1.687 121.846 120.200 -0.068 0.000 2.414 903 E HA 0.010 4.368 4.350 0.013 0.000 0.263 903 E C -1.573 175.014 176.600 -0.022 0.000 1.000 903 E CA 0.099 56.483 56.400 -0.027 0.000 0.914 903 E CB 0.644 30.330 29.700 -0.023 0.000 0.948 903 E HN 0.460 nan 8.360 nan 0.000 0.444 904 Y N 1.880 122.113 120.300 -0.112 0.000 2.313 904 Y HA 0.395 4.952 4.550 0.012 0.000 0.332 904 Y C -0.670 175.156 175.900 -0.124 0.000 1.071 904 Y CA -1.153 56.875 58.100 -0.120 0.000 1.169 904 Y CB 0.908 39.300 38.460 -0.113 0.000 1.192 904 Y HN 0.442 nan 8.280 nan 0.000 0.487 905 A N 8.751 131.102 122.820 -0.781 0.000 2.280 905 A HA 0.459 4.787 4.320 0.013 0.000 0.320 905 A C -2.150 174.766 177.584 -1.113 0.000 1.366 905 A CA -1.687 49.921 52.037 -0.715 0.000 0.938 905 A CB 0.350 19.126 19.000 -0.373 0.000 1.157 905 A HN 0.742 nan 8.150 nan 0.000 0.536 906 P HA -0.139 nan 4.420 nan 0.000 0.219 906 P C 0.544 177.389 177.300 -0.758 0.000 1.146 906 P CA 1.365 63.913 63.100 -0.921 0.000 0.808 906 P CB 0.124 31.322 31.700 -0.837 0.000 0.779 907 H N -1.587 117.271 119.070 -0.353 0.000 2.505 907 H HA 0.368 4.931 4.556 0.012 0.000 0.286 907 H C 1.438 176.668 175.328 -0.162 0.000 1.072 907 H CA 0.534 56.438 56.048 -0.239 0.000 1.141 907 H CB -0.272 29.215 29.762 -0.458 0.000 1.550 907 H HN 0.071 nan 8.280 nan 0.000 0.547 908 G N 2.240 110.964 108.800 -0.127 0.000 2.645 908 G HA2 -0.329 3.638 3.960 0.013 0.000 0.246 908 G HA3 -0.329 3.638 3.960 0.013 0.000 0.246 908 G C 0.092 174.953 174.900 -0.065 0.000 1.322 908 G CA -0.145 44.919 45.100 -0.061 0.000 0.898 908 G HN 0.628 nan 8.290 nan 0.000 0.573 909 N N -0.679 118.011 118.700 -0.017 0.000 2.483 909 N HA 0.446 5.194 4.740 0.013 0.000 0.269 909 N C 1.325 176.829 175.510 -0.010 0.000 1.209 909 N CA 0.002 53.038 53.050 -0.024 0.000 0.969 909 N CB 1.060 39.546 38.487 -0.001 0.000 1.173 909 N HN 0.946 nan 8.380 nan 0.000 0.475 910 L N 1.063 122.250 121.223 -0.061 0.000 2.079 910 L HA -0.026 4.321 4.340 0.013 0.000 0.210 910 L C 1.711 178.601 176.870 0.033 0.000 1.081 910 L CA 1.370 56.163 54.840 -0.079 0.000 0.752 910 L CB -0.995 40.964 42.059 -0.167 0.000 0.896 910 L HN 0.814 nan 8.230 nan 0.000 0.433 911 L N -0.440 120.809 121.223 0.043 0.000 1.994 911 L HA -0.212 4.135 4.340 0.013 0.000 0.208 911 L C 2.097 179.012 176.870 0.076 0.000 1.071 911 L CA 2.018 56.901 54.840 0.073 0.000 0.745 911 L CB -1.017 41.088 42.059 0.077 0.000 0.892 911 L HN 0.325 nan 8.230 nan 0.000 0.431 912 D N -1.207 119.241 120.400 0.080 0.000 2.178 912 D HA -0.212 4.436 4.640 0.013 0.000 0.202 912 D C 2.049 178.410 176.300 0.101 0.000 0.974 912 D CA 1.191 55.237 54.000 0.077 0.000 0.841 912 D CB -0.216 40.631 40.800 0.078 0.000 0.953 912 D HN 0.362 nan 8.370 nan 0.000 0.478 913 F N 1.445 121.383 119.950 -0.019 0.000 2.102 913 F HA -0.101 4.433 4.527 0.012 0.000 0.298 913 F C 2.213 178.009 175.800 -0.007 0.000 1.105 913 F CA 0.974 58.968 58.000 -0.010 0.000 1.239 913 F CB -0.334 38.639 39.000 -0.045 0.000 0.991 913 F HN -0.137 nan 8.300 nan 0.000 0.474 914 L N -0.258 121.000 121.223 0.058 0.000 2.017 914 L HA -0.234 4.114 4.340 0.013 0.000 0.208 914 L C 2.639 179.459 176.870 -0.082 0.000 1.073 914 L CA 1.551 56.387 54.840 -0.006 0.000 0.745 914 L CB -0.631 41.458 42.059 0.050 0.000 0.894 914 L HN 0.035 nan 8.230 nan 0.000 0.432 915 R N 0.143 120.606 120.500 -0.061 0.000 2.092 915 R HA -0.132 4.216 4.340 0.013 0.000 0.231 915 R C 2.150 178.370 176.300 -0.134 0.000 1.119 915 R CA 1.098 57.140 56.100 -0.097 0.000 0.970 915 R CB -0.179 30.096 30.300 -0.043 0.000 0.864 915 R HN 0.319 nan 8.270 nan 0.000 0.440 916 K N 0.485 120.808 120.400 -0.130 0.000 2.439 916 K HA -0.039 4.289 4.320 0.013 0.000 0.197 916 K C 1.865 178.344 176.600 -0.202 0.000 1.041 916 K CA 1.234 57.434 56.287 -0.145 0.000 0.970 916 K CB 0.150 32.575 32.500 -0.124 0.000 0.773 916 K HN 0.168 nan 8.250 nan 0.000 0.479 917 S N 0.435 115.989 115.700 -0.242 0.000 2.528 917 S HA 0.015 4.493 4.470 0.013 0.000 0.219 917 S C 0.864 175.392 174.600 -0.120 0.000 0.985 917 S CA -0.225 57.844 58.200 -0.219 0.000 0.914 917 S CB 0.005 63.064 63.200 -0.235 0.000 0.776 917 S HN 0.134 nan 8.310 nan 0.000 0.526 918 R N 1.711 122.119 120.500 -0.153 0.000 3.572 918 R HA 0.155 4.503 4.340 0.013 0.000 0.186 918 R C 1.163 177.482 176.300 0.032 0.000 1.727 918 R CA 0.060 56.069 56.100 -0.152 0.000 1.267 918 R CB -0.237 29.705 30.300 -0.598 0.000 1.318 918 R HN 0.276 nan 8.270 nan 0.000 0.718 919 V N 2.689 122.653 119.914 0.082 0.000 2.688 919 V HA -0.210 3.918 4.120 0.013 0.000 0.256 919 V C 1.661 177.845 176.094 0.149 0.000 1.084 919 V CA 1.541 63.903 62.300 0.103 0.000 1.103 919 V CB -0.193 31.732 31.823 0.170 0.000 0.688 919 V HN 0.581 nan 8.190 nan 0.000 0.480 920 L N 0.140 121.494 121.223 0.218 0.000 2.353 920 L HA -0.084 4.264 4.340 0.013 0.000 0.220 920 L C 2.228 179.213 176.870 0.192 0.000 1.133 920 L CA 1.988 56.927 54.840 0.165 0.000 0.798 920 L CB -0.546 41.554 42.059 0.069 0.000 0.922 920 L HN 0.490 nan 8.230 nan 0.000 0.445 921 E N -2.246 118.090 120.200 0.227 0.000 2.330 921 E HA -0.016 4.342 4.350 0.013 0.000 0.200 921 E C 1.825 178.470 176.600 0.074 0.000 0.922 921 E CA 0.930 57.419 56.400 0.149 0.000 0.935 921 E CB 0.156 29.941 29.700 0.142 0.000 0.917 921 E HN 0.551 nan 8.360 nan 0.000 0.491 922 T N -1.186 113.397 114.554 0.049 0.000 3.054 922 T HA -0.043 4.314 4.350 0.013 0.000 0.259 922 T C 0.652 175.363 174.700 0.017 0.000 1.092 922 T CA 0.801 62.910 62.100 0.014 0.000 1.121 922 T CB 0.254 69.108 68.868 -0.024 0.000 0.912 922 T HN -0.096 nan 8.240 nan 0.000 0.489 923 D N 1.093 121.520 120.400 0.046 0.000 3.361 923 D HA 0.214 4.862 4.640 0.013 0.000 0.246 923 D C -2.147 174.220 176.300 0.112 0.000 1.395 923 D CA -1.508 52.529 54.000 0.062 0.000 0.839 923 D CB 0.999 41.815 40.800 0.026 0.000 1.469 923 D HN -0.030 nan 8.370 nan 0.000 0.636 924 P HA -0.220 nan 4.420 nan 0.000 0.217 924 P C 1.340 178.674 177.300 0.057 0.000 1.148 924 P CA 1.367 64.506 63.100 0.066 0.000 0.834 924 P CB 0.310 32.038 31.700 0.046 0.000 0.783 925 A N -0.160 122.702 122.820 0.070 0.000 1.865 925 A HA -0.207 4.121 4.320 0.013 0.000 0.217 925 A C 2.201 179.828 177.584 0.072 0.000 1.191 925 A CA 1.669 53.740 52.037 0.057 0.000 0.623 925 A CB -1.863 17.175 19.000 0.064 0.000 0.826 925 A HN 0.165 nan 8.150 nan 0.000 0.444 926 F N 0.954 120.889 119.950 -0.026 0.000 2.095 926 F HA -0.106 4.428 4.527 0.013 0.000 0.298 926 F C 2.575 178.346 175.800 -0.049 0.000 1.104 926 F CA 1.351 59.331 58.000 -0.035 0.000 1.232 926 F CB -0.559 38.422 39.000 -0.032 0.000 0.987 926 F HN 0.263 nan 8.300 nan 0.000 0.475 927 A N 0.901 123.768 122.820 0.078 0.000 1.892 927 A HA -0.208 4.119 4.320 0.013 0.000 0.218 927 A C 2.213 179.703 177.584 -0.158 0.000 1.188 927 A CA 2.095 54.101 52.037 -0.052 0.000 0.631 927 A CB -1.105 17.905 19.000 0.018 0.000 0.822 927 A HN 0.425 nan 8.150 nan 0.000 0.447 928 I N -0.184 120.323 120.570 -0.105 0.000 2.252 928 I HA -0.205 3.973 4.170 0.013 0.000 0.245 928 I C 2.933 178.959 176.117 -0.151 0.000 1.102 928 I CA 1.407 62.640 61.300 -0.112 0.000 1.385 928 I CB -1.678 36.283 38.000 -0.064 0.000 1.064 928 I HN 0.369 nan 8.210 nan 0.000 0.414 929 A N 0.770 123.486 122.820 -0.173 0.000 1.972 929 A HA -0.157 4.171 4.320 0.013 0.000 0.219 929 A C 1.863 179.278 177.584 -0.280 0.000 1.169 929 A CA 1.512 53.431 52.037 -0.196 0.000 0.635 929 A CB -0.532 18.361 19.000 -0.179 0.000 0.810 929 A HN 0.501 nan 8.150 nan 0.000 0.446 930 N N -0.270 118.179 118.700 -0.419 0.000 2.203 930 N HA 0.074 4.822 4.740 0.013 0.000 0.207 930 N C -0.304 175.014 175.510 -0.320 0.000 1.130 930 N CA 0.675 53.463 53.050 -0.437 0.000 0.861 930 N CB 0.432 38.470 38.487 -0.748 0.000 1.005 930 N HN 0.271 nan 8.380 nan 0.000 0.507 931 S N 0.332 115.871 115.700 -0.268 0.000 3.521 931 S HA -0.163 4.314 4.470 0.013 0.000 0.362 931 S C 0.217 174.643 174.600 -0.291 0.000 1.044 931 S CA 1.013 59.062 58.200 -0.250 0.000 1.091 931 S CB -1.535 61.521 63.200 -0.240 0.000 0.908 931 S HN 0.510 nan 8.310 nan 0.000 0.473 932 T N -1.090 113.297 114.554 -0.278 0.000 2.907 932 T HA 0.728 5.085 4.350 0.013 0.000 0.292 932 T C 0.633 175.168 174.700 -0.276 0.000 1.043 932 T CA 0.036 61.969 62.100 -0.278 0.000 1.003 932 T CB 1.737 70.483 68.868 -0.203 0.000 1.084 932 T HN 0.391 nan 8.240 nan 0.000 0.483 933 A N 2.110 124.685 122.820 -0.408 0.000 2.348 933 A HA 0.611 4.938 4.320 0.013 0.000 0.224 933 A C 0.783 178.307 177.584 -0.100 0.000 1.227 933 A CA 0.043 51.823 52.037 -0.429 0.000 0.885 933 A CB 0.019 18.240 19.000 -1.299 0.000 0.933 933 A HN 0.708 nan 8.150 nan 0.000 0.506 934 S N -1.955 113.691 115.700 -0.089 0.000 2.550 934 S HA 0.385 4.863 4.470 0.013 0.000 0.270 934 S C 0.828 175.436 174.600 0.013 0.000 1.145 934 S CA 0.359 58.551 58.200 -0.013 0.000 0.852 934 S CB 1.106 64.299 63.200 -0.011 0.000 1.119 934 S HN 0.491 nan 8.310 nan 0.000 0.465 935 T N 1.307 115.861 114.554 0.000 0.000 3.085 935 T HA 0.293 4.650 4.350 0.013 0.000 0.263 935 T C 0.599 175.288 174.700 -0.020 0.000 1.127 935 T CA 0.413 62.519 62.100 0.009 0.000 1.103 935 T CB -0.541 68.272 68.868 -0.092 0.000 0.921 935 T HN 0.410 nan 8.240 nan 0.000 0.510 936 L N 2.592 123.803 121.223 -0.020 0.000 2.309 936 L HA 0.536 4.883 4.340 0.013 0.000 0.282 936 L C 0.622 177.495 176.870 0.005 0.000 1.036 936 L CA -1.001 53.841 54.840 0.004 0.000 0.806 936 L CB 1.641 43.745 42.059 0.075 0.000 1.220 936 L HN 0.207 nan 8.230 nan 0.000 0.429 937 S N 0.401 116.097 115.700 -0.006 0.000 2.669 937 S HA 0.152 4.630 4.470 0.013 0.000 0.270 937 S C 1.118 175.730 174.600 0.020 0.000 1.225 937 S CA -0.102 58.097 58.200 -0.003 0.000 0.991 937 S CB 1.675 64.867 63.200 -0.012 0.000 0.987 937 S HN 0.636 nan 8.310 nan 0.000 0.552 938 S N 0.325 116.043 115.700 0.030 0.000 2.370 938 S HA -0.171 4.307 4.470 0.013 0.000 0.226 938 S C 1.961 176.585 174.600 0.040 0.000 1.033 938 S CA 1.413 59.647 58.200 0.056 0.000 1.011 938 S CB -0.731 62.510 63.200 0.068 0.000 0.852 938 S HN 0.704 nan 8.310 nan 0.000 0.457 939 Q N 0.749 120.563 119.800 0.023 0.000 2.061 939 Q HA -0.164 4.184 4.340 0.013 0.000 0.204 939 Q C 2.385 178.388 176.000 0.005 0.000 0.984 939 Q CA 1.746 57.549 55.803 0.001 0.000 0.846 939 Q CB -0.654 28.110 28.738 0.043 0.000 0.902 939 Q HN 0.717 nan 8.270 nan 0.000 0.421 940 Q N 0.015 119.809 119.800 -0.010 0.000 2.135 940 Q HA -0.116 4.232 4.340 0.013 0.000 0.204 940 Q C 2.302 178.162 176.000 -0.233 0.000 0.981 940 Q CA 0.995 56.712 55.803 -0.143 0.000 0.856 940 Q CB -0.105 28.525 28.738 -0.180 0.000 0.902 940 Q HN 0.325 nan 8.270 nan 0.000 0.425 941 L N 0.046 121.259 121.223 -0.017 0.000 2.056 941 L HA -0.181 4.167 4.340 0.013 0.000 0.207 941 L C 2.223 179.172 176.870 0.131 0.000 1.078 941 L CA 0.852 55.781 54.840 0.149 0.000 0.749 941 L CB -0.328 41.830 42.059 0.165 0.000 0.901 941 L HN 0.256 nan 8.230 nan 0.000 0.433 942 L N -1.242 120.001 121.223 0.034 0.000 2.141 942 L HA -0.191 4.156 4.340 0.013 0.000 0.209 942 L C 2.694 179.556 176.870 -0.014 0.000 1.094 942 L CA 0.749 55.588 54.840 -0.002 0.000 0.763 942 L CB -0.738 41.268 42.059 -0.088 0.000 0.908 942 L HN 0.381 nan 8.230 nan 0.000 0.437 943 H N -0.667 118.388 119.070 -0.025 0.000 2.423 943 H HA -0.103 4.460 4.556 0.012 0.000 0.297 943 H C 2.275 177.632 175.328 0.049 0.000 1.075 943 H CA 1.366 57.389 56.048 -0.042 0.000 1.342 943 H CB -0.199 29.470 29.762 -0.155 0.000 1.395 943 H HN 0.320 nan 8.280 nan 0.000 0.530 944 F N 0.528 120.602 119.950 0.207 0.000 2.102 944 F HA -0.190 4.346 4.527 0.014 0.000 0.298 944 F C 2.824 178.721 175.800 0.161 0.000 1.105 944 F CA 0.506 58.602 58.000 0.160 0.000 1.239 944 F CB -0.055 39.031 39.000 0.144 0.000 0.991 944 F HN 0.147 nan 8.300 nan 0.000 0.474 945 A N 0.181 123.211 122.820 0.350 0.000 1.877 945 A HA -0.162 4.166 4.320 0.013 0.000 0.216 945 A C 2.320 180.110 177.584 0.345 0.000 1.186 945 A CA 1.765 53.991 52.037 0.316 0.000 0.620 945 A CB -1.223 17.922 19.000 0.241 0.000 0.822 945 A HN 0.342 nan 8.150 nan 0.000 0.443 946 A N -0.137 122.826 122.820 0.238 0.000 1.902 946 A HA -0.175 4.152 4.320 0.013 0.000 0.217 946 A C 1.794 179.495 177.584 0.195 0.000 1.181 946 A CA 1.921 54.069 52.037 0.185 0.000 0.623 946 A CB -0.642 18.440 19.000 0.137 0.000 0.818 946 A HN 0.448 nan 8.150 nan 0.000 0.443 947 D N -0.226 120.311 120.400 0.229 0.000 2.116 947 D HA -0.131 4.517 4.640 0.013 0.000 0.193 947 D C 2.044 178.449 176.300 0.174 0.000 0.998 947 D CA 1.606 55.730 54.000 0.206 0.000 0.836 947 D CB -0.435 40.511 40.800 0.243 0.000 0.951 947 D HN 0.202 nan 8.370 nan 0.000 0.449 948 V N 1.032 121.077 119.914 0.218 0.000 2.427 948 V HA -0.204 3.924 4.120 0.013 0.000 0.248 948 V C 2.442 178.594 176.094 0.098 0.000 1.051 948 V CA 1.697 64.111 62.300 0.190 0.000 1.048 948 V CB -0.724 31.286 31.823 0.312 0.000 0.666 948 V HN 0.191 nan 8.190 nan 0.000 0.456 949 A N 0.041 122.939 122.820 0.130 0.000 1.898 949 A HA -0.243 4.085 4.320 0.013 0.000 0.216 949 A C 2.411 179.957 177.584 -0.063 0.000 1.181 949 A CA 1.990 53.980 52.037 -0.077 0.000 0.620 949 A CB -0.560 18.401 19.000 -0.066 0.000 0.819 949 A HN 0.473 nan 8.150 nan 0.000 0.442 950 R N -0.604 119.910 120.500 0.023 0.000 2.083 950 R HA -0.126 4.222 4.340 0.013 0.000 0.237 950 R C 2.251 178.501 176.300 -0.083 0.000 1.137 950 R CA 1.670 57.795 56.100 0.042 0.000 0.951 950 R CB -0.693 29.690 30.300 0.139 0.000 0.851 950 R HN 0.464 nan 8.270 nan 0.000 0.434 951 G N 0.380 109.111 108.800 -0.114 0.000 2.422 951 G HA2 -0.211 3.757 3.960 0.013 0.000 0.218 951 G HA3 -0.211 3.757 3.960 0.013 0.000 0.218 951 G C 1.350 176.088 174.900 -0.270 0.000 1.146 951 G CA 0.431 45.369 45.100 -0.270 0.000 0.769 951 G HN 0.180 nan 8.290 nan 0.000 0.547 952 M N 0.669 120.045 119.600 -0.374 0.000 2.349 952 M HA 0.058 4.545 4.480 0.013 0.000 0.266 952 M C 1.931 177.937 176.300 -0.489 0.000 1.076 952 M CA 0.887 55.789 55.300 -0.663 0.000 1.126 952 M CB -0.506 31.149 32.600 -1.574 0.000 1.392 952 M HN 0.269 nan 8.290 nan 0.000 0.440 953 D N -0.330 119.925 120.400 -0.241 0.000 2.117 953 D HA -0.229 4.419 4.640 0.013 0.000 0.198 953 D C 1.981 178.278 176.300 -0.006 0.000 0.982 953 D CA 1.270 55.275 54.000 0.009 0.000 0.828 953 D CB -0.201 40.641 40.800 0.070 0.000 0.967 953 D HN 0.355 nan 8.370 nan 0.000 0.464 954 Y N 0.706 120.888 120.300 -0.197 0.000 2.128 954 Y HA -0.128 4.429 4.550 0.012 0.000 0.284 954 Y C 1.987 177.815 175.900 -0.119 0.000 1.154 954 Y CA 1.652 59.636 58.100 -0.193 0.000 1.149 954 Y CB -0.323 37.836 38.460 -0.501 0.000 0.976 954 Y HN 0.032 nan 8.280 nan 0.000 0.505 955 L N -1.075 120.051 121.223 -0.162 0.000 2.072 955 L HA -0.181 4.167 4.340 0.013 0.000 0.205 955 L C 2.818 179.705 176.870 0.029 0.000 1.079 955 L CA 1.425 56.160 54.840 -0.176 0.000 0.752 955 L CB -0.837 41.118 42.059 -0.174 0.000 0.906 955 L HN 0.227 nan 8.230 nan 0.000 0.436 956 S N -0.328 115.385 115.700 0.022 0.000 2.359 956 S HA -0.252 4.226 4.470 0.013 0.000 0.224 956 S C 1.895 176.547 174.600 0.087 0.000 1.035 956 S CA 1.418 59.693 58.200 0.126 0.000 1.018 956 S CB -0.131 63.209 63.200 0.234 0.000 0.876 956 S HN 0.431 nan 8.310 nan 0.000 0.448 957 Q N -0.240 119.574 119.800 0.023 0.000 2.508 957 Q HA 0.015 4.363 4.340 0.013 0.000 0.214 957 Q C 0.884 176.869 176.000 -0.026 0.000 0.979 957 Q CA 0.699 56.502 55.803 -0.001 0.000 0.911 957 Q CB 0.075 28.801 28.738 -0.020 0.000 0.969 957 Q HN 0.422 nan 8.270 nan 0.000 0.504 958 K N 0.021 120.414 120.400 -0.011 0.000 2.455 958 K HA 0.078 4.405 4.320 0.013 0.000 0.206 958 K C -0.077 176.533 176.600 0.017 0.000 1.027 958 K CA -0.024 56.275 56.287 0.020 0.000 1.113 958 K CB 1.105 33.641 32.500 0.060 0.000 0.850 958 K HN 0.042 nan 8.250 nan 0.000 0.503 959 Q N -1.059 118.752 119.800 0.019 0.000 2.385 959 Q HA -0.173 4.174 4.340 0.013 0.000 0.215 959 Q C -0.325 175.632 176.000 -0.072 0.000 0.671 959 Q CA 0.941 56.719 55.803 -0.043 0.000 1.335 959 Q CB -2.489 26.175 28.738 -0.124 0.000 1.425 959 Q HN 0.273 nan 8.270 nan 0.000 0.781 960 F N 0.846 120.779 119.950 -0.029 0.000 2.471 960 F HA 0.356 4.890 4.527 0.012 0.000 0.353 960 F C 1.303 177.121 175.800 0.029 0.000 1.113 960 F CA -0.035 57.953 58.000 -0.021 0.000 1.262 960 F CB 0.613 39.591 39.000 -0.037 0.000 1.146 960 F HN -0.075 nan 8.300 nan 0.000 0.578 961 I N 3.972 124.662 120.570 0.199 0.000 2.439 961 I HA 0.114 4.292 4.170 0.013 0.000 0.283 961 I C 0.889 177.099 176.117 0.156 0.000 1.023 961 I CA -0.531 60.880 61.300 0.185 0.000 1.100 961 I CB 1.458 39.539 38.000 0.134 0.000 1.238 961 I HN 0.713 nan 8.210 nan 0.000 0.445 962 H N 7.053 126.196 119.070 0.121 0.000 2.299 962 H HA -0.021 4.542 4.556 0.012 0.000 0.302 962 H C 1.106 176.431 175.328 -0.006 0.000 1.078 962 H CA 2.139 58.223 56.048 0.060 0.000 1.323 962 H CB 0.488 30.292 29.762 0.071 0.000 1.381 962 H HN 0.628 nan 8.280 nan 0.000 0.498 963 R N -1.059 119.558 120.500 0.195 0.000 3.590 963 R HA -0.188 4.160 4.340 0.013 0.000 0.463 963 R C -0.314 176.044 176.300 0.096 0.000 0.657 963 R CA 1.405 57.491 56.100 -0.023 0.000 1.512 963 R CB -1.496 28.544 30.300 -0.433 0.000 2.154 963 R HN 0.368 nan 8.270 nan 0.000 0.409 964 D N 0.310 120.920 120.400 0.350 0.000 3.100 964 D HA 0.189 4.836 4.640 0.013 0.000 0.350 964 D C -1.285 175.102 176.300 0.145 0.000 1.310 964 D CA -0.392 53.740 54.000 0.220 0.000 0.741 964 D CB 0.402 41.250 40.800 0.080 0.000 1.248 964 D HN -0.010 nan 8.370 nan 0.000 0.527 965 L N 1.800 123.052 121.223 0.049 0.000 2.433 965 L HA 0.671 5.019 4.340 0.013 0.000 0.275 965 L C -0.225 176.608 176.870 -0.063 0.000 1.128 965 L CA 0.244 54.974 54.840 -0.183 0.000 0.875 965 L CB 0.189 42.253 42.059 0.009 0.000 1.171 965 L HN 0.327 nan 8.230 nan 0.000 0.463 966 A N 3.683 126.395 122.820 -0.180 0.000 2.586 966 A HA 0.678 5.005 4.320 0.013 0.000 0.291 966 A C 0.554 178.079 177.584 -0.098 0.000 1.062 966 A CA -0.116 51.786 52.037 -0.225 0.000 0.666 966 A CB 0.269 18.647 19.000 -1.036 0.000 1.281 966 A HN 0.822 nan 8.150 nan 0.000 0.421 967 A N 0.600 123.442 122.820 0.037 0.000 1.986 967 A HA -0.178 4.150 4.320 0.013 0.000 0.220 967 A C 1.943 179.514 177.584 -0.021 0.000 1.171 967 A CA 2.159 54.215 52.037 0.033 0.000 0.640 967 A CB -0.663 18.404 19.000 0.111 0.000 0.811 967 A HN 1.092 nan 8.150 nan 0.000 0.451 968 R N -0.971 119.488 120.500 -0.068 0.000 2.189 968 R HA -0.014 4.333 4.340 0.013 0.000 0.223 968 R C 0.497 176.769 176.300 -0.047 0.000 1.092 968 R CA 1.477 57.540 56.100 -0.062 0.000 0.989 968 R CB -0.435 29.800 30.300 -0.108 0.000 0.876 968 R HN 0.317 nan 8.270 nan 0.000 0.457 969 N N 0.532 119.195 118.700 -0.062 0.000 2.276 969 N HA 0.164 4.912 4.740 0.013 0.000 0.212 969 N C -0.742 174.775 175.510 0.012 0.000 1.127 969 N CA 0.168 53.217 53.050 -0.001 0.000 0.834 969 N CB 0.590 39.098 38.487 0.035 0.000 1.014 969 N HN 0.146 nan 8.380 nan 0.000 0.491 970 I N 1.555 122.115 120.570 -0.017 0.000 2.433 970 I HA 0.339 4.516 4.170 0.013 0.000 0.292 970 I C -0.257 175.833 176.117 -0.046 0.000 1.001 970 I CA -0.651 60.635 61.300 -0.023 0.000 1.119 970 I CB 1.911 39.886 38.000 -0.042 0.000 1.289 970 I HN -0.259 nan 8.210 nan 0.000 0.438 971 L N 6.017 127.214 121.223 -0.043 0.000 2.325 971 L HA 0.482 4.830 4.340 0.013 0.000 0.278 971 L C 0.018 176.804 176.870 -0.139 0.000 1.023 971 L CA -0.862 53.925 54.840 -0.087 0.000 0.811 971 L CB 1.907 43.924 42.059 -0.069 0.000 1.249 971 L HN 0.161 nan 8.230 nan 0.000 0.431 972 V N 2.943 122.728 119.914 -0.215 0.000 2.304 972 V HA 0.425 4.553 4.120 0.013 0.000 0.262 972 V C 0.993 176.972 176.094 -0.191 0.000 1.061 972 V CA -0.417 61.723 62.300 -0.266 0.000 0.872 972 V CB 0.581 32.054 31.823 -0.583 0.000 1.077 972 V HN 0.960 nan 8.190 nan 0.000 0.480 973 G N 3.264 111.988 108.800 -0.126 0.000 2.494 973 G HA2 0.334 4.302 3.960 0.013 0.000 0.270 973 G HA3 0.334 4.302 3.960 0.013 0.000 0.270 973 G C -0.050 174.767 174.900 -0.139 0.000 1.423 973 G CA -0.412 44.593 45.100 -0.158 0.000 1.055 973 G HN 0.637 nan 8.290 nan 0.000 0.536 974 E N -0.569 119.540 120.200 -0.152 0.000 2.452 974 E HA -0.011 4.346 4.350 0.013 0.000 0.261 974 E C 0.757 177.320 176.600 -0.062 0.000 0.987 974 E CA 0.842 57.167 56.400 -0.125 0.000 0.926 974 E CB -0.287 29.361 29.700 -0.086 0.000 0.934 974 E HN 0.554 nan 8.360 nan 0.000 0.452 975 N N 2.684 121.353 118.700 -0.051 0.000 2.800 975 N HA -0.298 4.450 4.740 0.013 0.000 0.250 975 N C -0.836 174.789 175.510 0.192 0.000 1.078 975 N CA 0.550 53.645 53.050 0.075 0.000 0.804 975 N CB -1.212 37.309 38.487 0.057 0.000 1.135 975 N HN 0.643 nan 8.380 nan 0.000 0.565 976 Y N -3.627 116.703 120.300 0.050 0.000 3.929 976 Y HA -0.220 4.337 4.550 0.012 0.000 0.225 976 Y C -0.087 175.885 175.900 0.119 0.000 1.200 976 Y CA 0.413 58.529 58.100 0.026 0.000 1.791 976 Y CB -2.009 36.435 38.460 -0.026 0.000 1.561 976 Y HN 0.023 nan 8.280 nan 0.000 0.657 977 V N 0.874 120.874 119.914 0.144 0.000 2.432 977 V HA 0.569 4.697 4.120 0.013 0.000 0.271 977 V C 0.847 177.022 176.094 0.135 0.000 1.046 977 V CA -0.366 62.013 62.300 0.132 0.000 0.945 977 V CB 1.243 33.098 31.823 0.053 0.000 0.992 977 V HN 0.412 nan 8.190 nan 0.000 0.471 978 A N 6.291 129.244 122.820 0.220 0.000 2.454 978 A HA 0.464 4.792 4.320 0.013 0.000 0.260 978 A C 0.195 177.828 177.584 0.082 0.000 1.106 978 A CA -0.131 51.987 52.037 0.135 0.000 0.780 978 A CB 0.029 19.161 19.000 0.220 0.000 1.044 978 A HN 0.838 nan 8.150 nan 0.000 0.498 979 K N 2.561 122.979 120.400 0.030 0.000 2.376 979 K HA 0.483 4.811 4.320 0.013 0.000 0.257 979 K C -1.042 175.583 176.600 0.041 0.000 0.939 979 K CA -0.318 55.991 56.287 0.037 0.000 0.809 979 K CB 2.073 34.584 32.500 0.019 0.000 1.121 979 K HN 0.687 nan 8.250 nan 0.000 0.425 980 I N 2.702 123.302 120.570 0.049 0.000 2.471 980 I HA 0.062 4.239 4.170 0.013 0.000 0.286 980 I C 0.553 176.746 176.117 0.126 0.000 1.079 980 I CA -0.192 61.145 61.300 0.062 0.000 1.398 980 I CB 1.053 39.072 38.000 0.032 0.000 1.403 980 I HN 0.636 nan 8.210 nan 0.000 0.530 981 A N 5.325 128.247 122.820 0.170 0.000 2.454 981 A HA 0.228 4.556 4.320 0.013 0.000 0.260 981 A C 0.000 177.669 177.584 0.142 0.000 1.106 981 A CA -0.398 51.778 52.037 0.231 0.000 0.780 981 A CB -0.163 18.961 19.000 0.206 0.000 1.044 981 A HN 0.791 nan 8.150 nan 0.000 0.498 982 D N 1.468 121.895 120.400 0.044 0.000 2.891 982 D HA 0.234 4.882 4.640 0.013 0.000 0.332 982 D C -0.700 175.396 176.300 -0.339 0.000 1.369 982 D CA -0.214 53.707 54.000 -0.131 0.000 0.827 982 D CB -0.346 40.416 40.800 -0.063 0.000 1.141 982 D HN 0.233 nan 8.370 nan 0.000 0.464 983 F N 1.184 120.643 119.950 -0.819 0.000 2.421 983 F HA 0.510 5.045 4.527 0.013 0.000 0.337 983 F C 1.460 176.994 175.800 -0.443 0.000 1.105 983 F CA 0.369 57.869 58.000 -0.833 0.000 1.049 983 F CB 1.550 39.690 39.000 -1.434 0.000 1.139 983 F HN 0.282 nan 8.300 nan 0.000 0.479 984 G N 5.499 113.662 108.800 -1.062 0.000 2.198 984 G HA2 -0.256 3.712 3.960 0.013 0.000 0.260 984 G HA3 -0.256 3.712 3.960 0.013 0.000 0.260 984 G C -0.208 174.462 174.900 -0.383 0.000 1.025 984 G CA 0.252 44.952 45.100 -0.666 0.000 0.769 984 G HN 0.692 nan 8.290 nan 0.000 0.507 985 L N 0.031 121.067 121.223 -0.313 0.000 2.456 985 L HA 0.545 4.893 4.340 0.013 0.000 0.257 985 L C 0.994 177.789 176.870 -0.124 0.000 1.162 985 L CA -0.470 54.256 54.840 -0.190 0.000 0.808 985 L CB 1.057 43.095 42.059 -0.035 0.000 1.136 985 L HN 0.182 nan 8.230 nan 0.000 0.466 986 S N 0.116 115.760 115.700 -0.093 0.000 2.687 986 S HA 0.618 5.096 4.470 0.013 0.000 0.283 986 S C -0.442 174.071 174.600 -0.144 0.000 1.170 986 S CA -0.663 57.472 58.200 -0.109 0.000 1.008 986 S CB 1.805 64.957 63.200 -0.080 0.000 1.026 986 S HN 0.460 nan 8.310 nan 0.000 0.541 987 R N -0.065 120.313 120.500 -0.204 0.000 2.533 987 R HA 0.606 4.953 4.340 0.013 0.000 0.288 987 R C -0.215 175.976 176.300 -0.181 0.000 1.039 987 R CA 0.093 56.005 56.100 -0.314 0.000 0.909 987 R CB 1.167 31.158 30.300 -0.515 0.000 1.195 987 R HN 0.965 nan 8.270 nan 0.000 0.438 988 G N 1.866 110.587 108.800 -0.132 0.000 2.320 988 G HA2 -0.152 3.816 3.960 0.013 0.000 0.274 988 G HA3 -0.152 3.816 3.960 0.013 0.000 0.274 988 G C -0.481 174.408 174.900 -0.019 0.000 1.324 988 G CA -0.026 45.032 45.100 -0.070 0.000 0.957 988 G HN 0.512 nan 8.290 nan 0.000 0.481 989 Q N -0.026 119.773 119.800 -0.002 0.000 2.020 989 Q HA 0.243 4.591 4.340 0.013 0.000 0.198 989 Q C 0.852 176.882 176.000 0.049 0.000 0.974 989 Q CA 2.417 58.233 55.803 0.022 0.000 0.829 989 Q CB 0.024 28.771 28.738 0.014 0.000 0.894 989 Q HN 0.743 nan 8.270 nan 0.000 0.433 990 E N -1.174 119.059 120.200 0.055 0.000 2.375 990 E HA 0.481 4.838 4.350 0.013 0.000 0.280 990 E C -2.087 174.576 176.600 0.105 0.000 0.972 990 E CA -0.769 55.685 56.400 0.090 0.000 0.782 990 E CB 2.070 31.820 29.700 0.082 0.000 1.229 990 E HN 0.041 nan 8.360 nan 0.000 0.439 991 V N 4.649 124.658 119.914 0.158 0.000 2.656 991 V HA 0.509 4.637 4.120 0.013 0.000 0.307 991 V C -1.733 174.526 176.094 0.275 0.000 1.051 991 V CA -0.518 61.886 62.300 0.172 0.000 0.893 991 V CB 1.537 33.423 31.823 0.105 0.000 0.999 991 V HN 0.714 nan 8.190 nan 0.000 0.426 992 Y N 6.169 126.545 120.300 0.127 0.000 2.328 992 Y HA 0.744 5.302 4.550 0.014 0.000 0.337 992 Y C -0.876 175.111 175.900 0.146 0.000 1.008 992 Y CA -0.521 57.667 58.100 0.146 0.000 1.129 992 Y CB 1.734 40.244 38.460 0.082 0.000 1.185 992 Y HN 0.431 nan 8.280 nan 0.000 0.476 993 V N 6.079 125.722 119.914 -0.451 0.000 2.447 993 V HA 0.495 4.622 4.120 0.013 0.000 0.292 993 V C -0.128 175.655 176.094 -0.518 0.000 1.021 993 V CA -0.968 61.103 62.300 -0.381 0.000 0.850 993 V CB 0.684 32.419 31.823 -0.148 0.000 1.005 993 V HN 0.866 nan 8.190 nan 0.000 0.426 994 K N 2.726 122.805 120.400 -0.535 0.000 2.326 994 K HA 0.681 5.008 4.320 0.013 0.000 0.275 994 K C 0.636 177.183 176.600 -0.088 0.000 1.018 994 K CA 0.348 56.480 56.287 -0.258 0.000 0.962 994 K CB 0.059 32.544 32.500 -0.024 0.000 0.953 994 K HN 1.077 nan 8.250 nan 0.000 0.475 1000 L N 3.123 124.394 121.223 0.080 0.000 2.296 1000 L HA 0.688 5.036 4.340 0.013 0.000 0.286 1000 L C -1.939 175.014 176.870 0.138 0.000 1.023 1000 L CA -2.212 52.690 54.840 0.103 0.000 0.812 1000 L CB 2.022 44.155 42.059 0.124 0.000 1.223 1000 L HN 0.164 nan 8.230 nan 0.000 0.421 1001 P HA 0.038 nan 4.420 nan 0.000 0.225 1001 P C 1.035 178.529 177.300 0.324 0.000 1.768 1001 P CA -0.052 63.193 63.100 0.241 0.000 0.943 1001 P CB 0.247 32.033 31.700 0.143 0.000 1.936 1002 V N 1.894 121.938 119.914 0.218 0.000 2.317 1002 V HA -0.289 3.839 4.120 0.013 0.000 0.251 1002 V C 2.537 178.672 176.094 0.067 0.000 1.065 1002 V CA 1.971 64.321 62.300 0.083 0.000 1.049 1002 V CB -1.036 30.816 31.823 0.047 0.000 0.651 1002 V HN 0.358 nan 8.190 nan 0.000 0.450 1003 R N -1.434 119.175 120.500 0.181 0.000 2.293 1003 R HA -0.118 4.230 4.340 0.013 0.000 0.219 1003 R C 1.810 178.080 176.300 -0.050 0.000 1.091 1003 R CA 1.300 57.412 56.100 0.021 0.000 1.004 1003 R CB -0.137 30.063 30.300 -0.166 0.000 0.865 1003 R HN 0.600 nan 8.270 nan 0.000 0.469 1004 W N -0.469 120.930 121.300 0.164 0.000 2.998 1004 W HA 0.287 4.953 4.660 0.010 0.000 0.336 1004 W C 0.006 176.656 176.519 0.218 0.000 1.112 1004 W CA -0.561 56.924 57.345 0.233 0.000 1.682 1004 W CB 0.316 29.896 29.460 0.199 0.000 1.065 1004 W HN 0.004 nan 8.180 nan 0.000 0.570 1005 M N 0.861 120.597 119.600 0.227 0.000 2.217 1005 M HA 0.329 4.816 4.480 0.013 0.000 0.354 1005 M C 0.673 176.633 176.300 -0.568 0.000 1.225 1005 M CA -0.036 55.234 55.300 -0.049 0.000 1.137 1005 M CB 1.049 33.598 32.600 -0.085 0.000 1.576 1005 M HN -0.249 nan 8.290 nan 0.000 0.461 1006 A N 3.308 125.635 122.820 -0.821 0.000 2.366 1006 A HA 0.287 4.615 4.320 0.013 0.000 0.249 1006 A C 1.113 178.018 177.584 -1.131 0.000 1.084 1006 A CA -0.395 50.669 52.037 -1.622 0.000 0.794 1006 A CB 0.122 18.666 19.000 -0.761 0.000 1.034 1006 A HN 1.018 nan 8.150 nan 0.000 0.491 1007 I N 0.499 120.315 120.570 -1.257 0.000 2.145 1007 I HA -0.297 3.880 4.170 0.013 0.000 0.244 1007 I C 2.636 178.494 176.117 -0.431 0.000 1.075 1007 I CA 2.099 63.010 61.300 -0.648 0.000 1.332 1007 I CB -0.292 37.474 38.000 -0.390 0.000 1.033 1007 I HN 0.930 nan 8.210 nan 0.000 0.410 1008 E N 0.676 120.677 120.200 -0.331 0.000 2.204 1008 E HA -0.171 4.186 4.350 0.013 0.000 0.195 1008 E C 1.995 178.456 176.600 -0.231 0.000 0.990 1008 E CA 1.619 57.921 56.400 -0.164 0.000 0.821 1008 E CB -0.436 29.242 29.700 -0.037 0.000 0.750 1008 E HN 0.415 nan 8.360 nan 0.000 0.477 1009 S N 1.183 116.650 115.700 -0.389 0.000 2.387 1009 S HA 0.048 4.526 4.470 0.013 0.000 0.226 1009 S C 2.156 176.546 174.600 -0.350 0.000 1.026 1009 S CA 0.685 58.585 58.200 -0.499 0.000 0.972 1009 S CB -0.205 62.590 63.200 -0.674 0.000 0.814 1009 S HN 0.193 nan 8.310 nan 0.000 0.477 1010 L N 1.694 122.690 121.223 -0.379 0.000 2.056 1010 L HA -0.119 4.229 4.340 0.013 0.000 0.207 1010 L C 2.216 178.982 176.870 -0.173 0.000 1.078 1010 L CA 0.900 55.536 54.840 -0.341 0.000 0.749 1010 L CB -0.663 41.020 42.059 -0.628 0.000 0.901 1010 L HN 0.257 nan 8.230 nan 0.000 0.433 1011 N N -0.395 118.104 118.700 -0.335 0.000 2.109 1011 N HA -0.143 4.605 4.740 0.013 0.000 0.188 1011 N C 1.358 176.531 175.510 -0.562 0.000 1.034 1011 N CA 1.573 54.295 53.050 -0.546 0.000 0.846 1011 N CB -0.181 37.711 38.487 -0.992 0.000 1.010 1011 N HN 0.409 nan 8.380 nan 0.000 0.425 1012 Y N -0.351 119.936 120.300 -0.022 0.000 2.557 1012 Y HA 0.307 4.865 4.550 0.013 0.000 0.247 1012 Y C 0.540 176.488 175.900 0.079 0.000 1.164 1012 Y CA -0.374 57.749 58.100 0.038 0.000 1.218 1012 Y CB 0.458 38.934 38.460 0.026 0.000 1.210 1012 Y HN -0.189 nan 8.280 nan 0.000 0.529 1013 S N 0.291 116.014 115.700 0.040 0.000 3.561 1013 S HA -0.160 4.317 4.470 0.013 0.000 0.318 1013 S C 0.063 174.598 174.600 -0.108 0.000 1.181 1013 S CA 0.580 58.740 58.200 -0.066 0.000 0.916 1013 S CB -2.322 60.849 63.200 -0.048 0.000 0.966 1013 S HN 0.371 nan 8.310 nan 0.000 0.550 1014 V N -1.771 118.056 119.914 -0.145 0.000 2.713 1014 V HA 0.900 5.028 4.120 0.013 0.000 0.307 1014 V C -0.388 175.470 176.094 -0.394 0.000 1.052 1014 V CA -0.863 61.401 62.300 -0.061 0.000 0.967 1014 V CB 0.963 32.836 31.823 0.083 0.000 1.019 1014 V HN 0.230 nan 8.190 nan 0.000 0.459 1015 Y N 1.343 121.687 120.300 0.073 0.000 2.477 1015 Y HA 0.797 5.355 4.550 0.012 0.000 0.347 1015 Y C 0.481 176.433 175.900 0.085 0.000 0.981 1015 Y CA -0.129 58.013 58.100 0.071 0.000 1.033 1015 Y CB 2.503 40.999 38.460 0.060 0.000 1.245 1015 Y HN 1.092 nan 8.280 nan 0.000 0.455 1016 T N -3.478 111.216 114.554 0.233 0.000 2.754 1016 T HA 0.254 4.612 4.350 0.013 0.000 0.296 1016 T C 0.484 175.314 174.700 0.217 0.000 1.205 1016 T CA -0.614 61.598 62.100 0.187 0.000 1.009 1016 T CB 1.328 70.276 68.868 0.135 0.000 1.368 1016 T HN 0.402 nan 8.240 nan 0.000 0.509 1017 T N 1.398 116.071 114.554 0.198 0.000 2.833 1017 T HA -0.086 4.272 4.350 0.013 0.000 0.269 1017 T C 1.862 176.680 174.700 0.196 0.000 1.054 1017 T CA 1.424 63.672 62.100 0.247 0.000 1.135 1017 T CB -0.549 68.449 68.868 0.217 0.000 0.869 1017 T HN 0.579 nan 8.240 nan 0.000 0.466 1018 N N 1.434 120.218 118.700 0.140 0.000 2.188 1018 N HA -0.078 4.669 4.740 0.013 0.000 0.184 1018 N C 2.241 177.855 175.510 0.173 0.000 1.018 1018 N CA 1.586 54.700 53.050 0.106 0.000 0.858 1018 N CB -0.417 38.130 38.487 0.101 0.000 0.989 1018 N HN 0.547 nan 8.380 nan 0.000 0.426 1019 S N 0.309 116.125 115.700 0.194 0.000 2.428 1019 S HA -0.034 4.443 4.470 0.013 0.000 0.230 1019 S C 1.378 176.188 174.600 0.349 0.000 1.014 1019 S CA 0.720 59.052 58.200 0.221 0.000 0.957 1019 S CB -0.004 63.261 63.200 0.109 0.000 0.784 1019 S HN 0.048 nan 8.310 nan 0.000 0.499 1020 D N 1.612 122.233 120.400 0.368 0.000 2.144 1020 D HA 0.002 4.650 4.640 0.013 0.000 0.200 1020 D C 2.021 178.641 176.300 0.534 0.000 0.978 1020 D CA 0.745 55.032 54.000 0.478 0.000 0.833 1020 D CB -0.368 40.759 40.800 0.545 0.000 0.961 1020 D HN 0.312 nan 8.370 nan 0.000 0.470 1021 V N 0.830 120.914 119.914 0.284 0.000 2.407 1021 V HA -0.186 3.942 4.120 0.013 0.000 0.248 1021 V C 2.144 178.425 176.094 0.313 0.000 1.055 1021 V CA 1.144 63.472 62.300 0.046 0.000 1.049 1021 V CB -0.390 31.259 31.823 -0.290 0.000 0.662 1021 V HN 0.397 nan 8.190 nan 0.000 0.455 1022 W N 1.177 122.603 121.300 0.209 0.000 2.355 1022 W HA -0.187 4.479 4.660 0.012 0.000 0.309 1022 W C 2.459 179.250 176.519 0.453 0.000 1.206 1022 W CA 2.062 59.617 57.345 0.349 0.000 1.284 1022 W CB -0.642 28.989 29.460 0.286 0.000 1.145 1022 W HN 0.328 nan 8.180 nan 0.000 0.502 1023 S N -0.052 116.122 115.700 0.791 0.000 2.382 1023 S HA -0.262 4.216 4.470 0.013 0.000 0.228 1023 S C 1.519 176.467 174.600 0.581 0.000 1.027 1023 S CA 1.567 60.192 58.200 0.707 0.000 0.991 1023 S CB -1.092 62.457 63.200 0.582 0.000 0.823 1023 S HN 0.424 nan 8.310 nan 0.000 0.469 1024 Y N 2.575 123.133 120.300 0.431 0.000 2.207 1024 Y HA -0.107 4.452 4.550 0.014 0.000 0.287 1024 Y C 2.333 178.395 175.900 0.270 0.000 1.156 1024 Y CA 1.207 59.521 58.100 0.357 0.000 1.182 1024 Y CB -0.898 37.823 38.460 0.434 0.000 0.979 1024 Y HN 0.224 nan 8.280 nan 0.000 0.521 1025 G N -0.474 108.482 108.800 0.259 0.000 2.440 1025 G HA2 -0.257 3.711 3.960 0.013 0.000 0.218 1025 G HA3 -0.257 3.711 3.960 0.013 0.000 0.218 1025 G C 1.635 176.728 174.900 0.321 0.000 1.154 1025 G CA 1.533 46.635 45.100 0.002 0.000 0.767 1025 G HN 0.364 nan 8.290 nan 0.000 0.552 1026 V N 1.351 121.568 119.914 0.505 0.000 2.427 1026 V HA -0.074 4.054 4.120 0.013 0.000 0.248 1026 V C 2.630 178.903 176.094 0.298 0.000 1.051 1026 V CA 1.241 63.707 62.300 0.277 0.000 1.048 1026 V CB -0.432 31.336 31.823 -0.092 0.000 0.666 1026 V HN 0.365 nan 8.190 nan 0.000 0.456 1027 L N 0.213 121.609 121.223 0.289 0.000 2.046 1027 L HA -0.128 4.220 4.340 0.013 0.000 0.208 1027 L C 2.357 179.268 176.870 0.069 0.000 1.077 1027 L CA 2.208 57.175 54.840 0.212 0.000 0.747 1027 L CB -0.769 41.315 42.059 0.043 0.000 0.896 1027 L HN 0.382 nan 8.230 nan 0.000 0.432 1028 L N -0.522 120.639 121.223 -0.104 0.000 2.083 1028 L HA -0.206 4.142 4.340 0.013 0.000 0.209 1028 L C 2.309 179.258 176.870 0.133 0.000 1.083 1028 L CA 1.928 56.730 54.840 -0.063 0.000 0.752 1028 L CB -0.978 41.002 42.059 -0.132 0.000 0.899 1028 L HN 0.451 nan 8.230 nan 0.000 0.433 1029 W N 0.635 121.960 121.300 0.042 0.000 2.388 1029 W HA -0.154 4.513 4.660 0.011 0.000 0.294 1029 W C 2.279 178.834 176.519 0.060 0.000 1.212 1029 W CA 1.739 59.134 57.345 0.082 0.000 1.271 1029 W CB 0.106 29.641 29.460 0.125 0.000 1.126 1029 W HN 0.217 nan 8.180 nan 0.000 0.535 1030 E N 0.164 120.624 120.200 0.433 0.000 2.077 1030 E HA -0.244 4.114 4.350 0.013 0.000 0.193 1030 E C 2.097 178.766 176.600 0.115 0.000 0.989 1030 E CA 1.748 58.337 56.400 0.316 0.000 0.800 1030 E CB -0.433 29.489 29.700 0.369 0.000 0.746 1030 E HN 0.369 nan 8.360 nan 0.000 0.452 1031 I N 0.622 121.258 120.570 0.110 0.000 2.179 1031 I HA -0.252 3.926 4.170 0.013 0.000 0.242 1031 I C 2.377 178.525 176.117 0.051 0.000 1.088 1031 I CA 0.822 62.181 61.300 0.099 0.000 1.357 1031 I CB -0.215 37.864 38.000 0.131 0.000 1.051 1031 I HN -0.007 nan 8.210 nan 0.000 0.409 1032 V N 0.778 120.687 119.914 -0.009 0.000 2.343 1032 V HA -0.245 3.883 4.120 0.013 0.000 0.247 1032 V C 2.295 178.301 176.094 -0.147 0.000 1.051 1032 V CA 2.216 64.479 62.300 -0.061 0.000 1.036 1032 V CB -0.676 31.087 31.823 -0.101 0.000 0.654 1032 V HN 0.607 nan 8.190 nan 0.000 0.451 1033 S N -0.442 115.059 115.700 -0.332 0.000 2.701 1033 S HA 0.160 4.638 4.470 0.013 0.000 0.220 1033 S C 0.838 175.358 174.600 -0.134 0.000 0.954 1033 S CA -0.156 57.813 58.200 -0.384 0.000 0.936 1033 S CB -0.677 61.981 63.200 -0.902 0.000 0.777 1033 S HN 0.458 nan 8.310 nan 0.000 0.518 1034 L N 0.248 121.448 121.223 -0.038 0.000 3.634 1034 L HA -0.225 4.123 4.340 0.013 0.000 0.423 1034 L C 1.141 178.000 176.870 -0.018 0.000 1.253 1034 L CA 0.252 55.093 54.840 0.003 0.000 0.885 1034 L CB -2.362 39.711 42.059 0.023 0.000 1.789 1034 L HN 0.696 nan 8.230 nan 0.000 0.904 1035 G N -1.657 107.157 108.800 0.024 0.000 2.131 1035 G HA2 -0.103 3.865 3.960 0.013 0.000 0.223 1035 G HA3 -0.103 3.865 3.960 0.013 0.000 0.223 1035 G C 0.520 175.485 174.900 0.108 0.000 0.990 1035 G CA -0.004 45.140 45.100 0.074 0.000 0.671 1035 G HN 1.080 nan 8.290 nan 0.000 0.521 1036 G N -0.350 108.505 108.800 0.091 0.000 2.544 1036 G HA2 0.501 4.469 3.960 0.013 0.000 0.242 1036 G HA3 0.501 4.469 3.960 0.013 0.000 0.242 1036 G C 0.312 175.433 174.900 0.368 0.000 1.247 1036 G CA 0.667 45.873 45.100 0.177 0.000 0.840 1036 G HN 0.534 nan 8.290 nan 0.000 0.578 1037 T N 3.587 118.316 114.554 0.292 0.000 2.814 1037 T HA 0.328 4.685 4.350 0.013 0.000 0.297 1037 T C -2.101 172.663 174.700 0.107 0.000 0.956 1037 T CA -0.433 61.803 62.100 0.226 0.000 1.123 1037 T CB 1.267 70.236 68.868 0.168 0.000 0.902 1037 T HN 0.232 nan 8.240 nan 0.000 0.528 1038 P HA 0.116 nan 4.420 nan 0.000 0.267 1038 P C -0.482 176.540 177.300 -0.463 0.000 1.205 1038 P CA -0.096 62.518 63.100 -0.810 0.000 0.765 1038 P CB -0.082 30.977 31.700 -1.068 0.000 0.828 1039 Y N -0.687 119.340 120.300 -0.456 0.000 3.589 1039 Y HA -0.252 4.305 4.550 0.011 0.000 0.218 1039 Y C 0.963 176.808 175.900 -0.092 0.000 1.234 1039 Y CA -0.286 57.684 58.100 -0.217 0.000 1.576 1039 Y CB -2.504 35.833 38.460 -0.205 0.000 1.487 1039 Y HN 0.372 nan 8.280 nan 0.000 0.616 1040 C N 1.157 120.489 119.300 0.054 0.000 2.517 1040 C HA 0.345 4.813 4.460 0.013 0.000 0.403 1040 C C 1.830 176.869 174.990 0.083 0.000 1.467 1040 C CA 1.905 60.976 59.018 0.089 0.000 1.542 1040 C CB -0.510 27.301 27.740 0.119 0.000 2.482 1040 C HN 1.397 nan 8.230 nan 0.000 0.610 1041 G N 5.275 114.116 108.800 0.068 0.000 2.349 1041 G HA2 -0.203 3.764 3.960 0.013 0.000 0.213 1041 G HA3 -0.203 3.764 3.960 0.013 0.000 0.213 1041 G C 0.231 175.149 174.900 0.029 0.000 1.044 1041 G CA 0.197 45.326 45.100 0.049 0.000 0.633 1041 G HN 0.689 nan 8.290 nan 0.000 0.506 1042 M N 2.567 122.184 119.600 0.029 0.000 2.242 1042 M HA 0.465 4.953 4.480 0.013 0.000 0.344 1042 M C 1.276 177.566 176.300 -0.016 0.000 1.140 1042 M CA 0.561 55.850 55.300 -0.017 0.000 1.160 1042 M CB 0.985 33.553 32.600 -0.052 0.000 1.491 1042 M HN 0.519 nan 8.290 nan 0.000 0.459 1043 T N -1.965 112.568 114.554 -0.035 0.000 2.881 1043 T HA 0.205 4.563 4.350 0.013 0.000 0.278 1043 T C 0.948 175.634 174.700 -0.024 0.000 0.982 1043 T CA -1.094 60.996 62.100 -0.016 0.000 0.989 1043 T CB 1.001 69.861 68.868 -0.014 0.000 1.058 1043 T HN 0.785 nan 8.240 nan 0.000 0.529 1044 C N 0.700 120.011 119.300 0.019 0.000 2.440 1044 C HA 0.120 4.587 4.460 0.013 0.000 0.278 1044 C C 3.262 178.336 174.990 0.140 0.000 1.295 1044 C CA 0.858 59.920 59.018 0.074 0.000 1.738 1044 C CB -1.894 25.924 27.740 0.130 0.000 1.987 1044 C HN 1.024 nan 8.230 nan 0.000 0.492 1045 A N 0.785 123.636 122.820 0.052 0.000 1.902 1045 A HA -0.203 4.125 4.320 0.013 0.000 0.217 1045 A C 2.021 179.614 177.584 0.016 0.000 1.181 1045 A CA 1.638 53.686 52.037 0.018 0.000 0.623 1045 A CB -0.556 18.421 19.000 -0.038 0.000 0.818 1045 A HN 0.710 nan 8.150 nan 0.000 0.443 1046 E N -0.148 120.030 120.200 -0.038 0.000 2.153 1046 E HA -0.140 4.218 4.350 0.013 0.000 0.194 1046 E C 1.914 178.430 176.600 -0.139 0.000 0.988 1046 E CA 1.005 57.347 56.400 -0.097 0.000 0.811 1046 E CB -0.291 29.329 29.700 -0.132 0.000 0.746 1046 E HN 0.644 nan 8.360 nan 0.000 0.466 1047 L N -0.272 120.862 121.223 -0.150 0.000 2.027 1047 L HA -0.173 4.175 4.340 0.013 0.000 0.206 1047 L C 2.253 179.006 176.870 -0.194 0.000 1.074 1047 L CA 1.115 55.790 54.840 -0.274 0.000 0.745 1047 L CB -0.495 41.325 42.059 -0.398 0.000 0.898 1047 L HN 0.140 nan 8.230 nan 0.000 0.433 1048 Y N 0.243 120.439 120.300 -0.174 0.000 2.315 1048 Y HA -0.269 4.288 4.550 0.011 0.000 0.288 1048 Y C 2.716 178.539 175.900 -0.129 0.000 1.154 1048 Y CA 1.732 59.743 58.100 -0.148 0.000 1.229 1048 Y CB -0.134 38.251 38.460 -0.124 0.000 0.980 1048 Y HN 0.299 nan 8.280 nan 0.000 0.540 1049 E N 0.129 120.345 120.200 0.028 0.000 2.045 1049 E HA -0.130 4.228 4.350 0.013 0.000 0.190 1049 E C 1.926 178.498 176.600 -0.046 0.000 0.968 1049 E CA 0.592 56.982 56.400 -0.017 0.000 0.813 1049 E CB 0.134 29.813 29.700 -0.034 0.000 0.780 1049 E HN 0.188 nan 8.360 nan 0.000 0.455 1050 K N 0.936 121.281 120.400 -0.090 0.000 2.026 1050 K HA -0.101 4.226 4.320 0.013 0.000 0.208 1050 K C 2.437 179.048 176.600 0.019 0.000 1.048 1050 K CA 0.800 57.035 56.287 -0.085 0.000 0.929 1050 K CB -0.552 31.785 32.500 -0.273 0.000 0.713 1050 K HN 0.270 nan 8.250 nan 0.000 0.439 1051 L N 0.705 121.921 121.223 -0.012 0.000 1.990 1051 L HA -0.194 4.154 4.340 0.013 0.000 0.213 1051 L C -0.542 176.358 176.870 0.051 0.000 1.072 1051 L CA 1.721 56.587 54.840 0.043 0.000 0.755 1051 L CB -1.762 40.260 42.059 -0.062 0.000 0.889 1051 L HN 0.096 nan 8.230 nan 0.000 0.432 1052 P HA -0.172 nan 4.420 nan 0.000 0.223 1052 P C 1.181 178.499 177.300 0.030 0.000 1.144 1052 P CA 1.166 64.264 63.100 -0.004 0.000 0.783 1052 P CB -0.016 31.661 31.700 -0.038 0.000 0.771 1053 Q N -2.040 117.785 119.800 0.041 0.000 2.451 1053 Q HA 0.186 4.534 4.340 0.013 0.000 0.206 1053 Q C 1.278 177.324 176.000 0.077 0.000 0.947 1053 Q CA 0.754 56.588 55.803 0.051 0.000 0.937 1053 Q CB -0.070 28.693 28.738 0.043 0.000 1.025 1053 Q HN 0.238 nan 8.270 nan 0.000 0.511 1054 G N 0.234 109.094 108.800 0.100 0.000 2.192 1054 G HA2 -0.290 3.677 3.960 0.013 0.000 0.193 1054 G HA3 -0.290 3.677 3.960 0.013 0.000 0.193 1054 G C -0.368 174.599 174.900 0.110 0.000 0.999 1054 G CA -0.440 44.718 45.100 0.098 0.000 0.659 1054 G HN 0.389 nan 8.290 nan 0.000 0.503 1055 Y N 2.904 123.216 120.300 0.020 0.000 2.425 1055 Y HA 0.629 5.187 4.550 0.013 0.000 0.331 1055 Y C 0.600 176.504 175.900 0.006 0.000 1.157 1055 Y CA -0.032 58.075 58.100 0.012 0.000 1.372 1055 Y CB 0.497 38.950 38.460 -0.012 0.000 1.253 1055 Y HN 0.183 nan 8.280 nan 0.000 0.536 1056 R N 5.168 125.227 120.500 -0.735 0.000 2.774 1056 R HA 0.386 4.734 4.340 0.013 0.000 0.272 1056 R C -1.227 174.630 176.300 -0.738 0.000 1.000 1056 R CA -1.256 54.503 56.100 -0.568 0.000 0.906 1056 R CB 1.379 31.517 30.300 -0.270 0.000 1.227 1056 R HN 0.800 nan 8.270 nan 0.000 0.468 1057 L N 1.671 122.475 121.223 -0.698 0.000 2.506 1057 L HA 0.013 4.360 4.340 0.013 0.000 0.281 1057 L C 0.722 177.530 176.870 -0.104 0.000 1.228 1057 L CA 0.634 55.096 54.840 -0.631 0.000 0.850 1057 L CB 0.136 41.489 42.059 -1.176 0.000 1.110 1057 L HN 0.363 nan 8.230 nan 0.000 0.496 1058 E N 1.521 121.730 120.200 0.016 0.000 2.283 1058 E HA 0.184 4.542 4.350 0.013 0.000 0.267 1058 E C -0.493 176.187 176.600 0.133 0.000 1.045 1058 E CA -0.757 55.699 56.400 0.093 0.000 0.884 1058 E CB 0.988 30.707 29.700 0.031 0.000 1.106 1058 E HN 0.270 nan 8.360 nan 0.000 0.408 1059 K N 2.784 122.904 120.400 -0.466 0.000 2.447 1059 K HA 0.095 4.423 4.320 0.013 0.000 0.281 1059 K C -2.291 174.165 176.600 -0.240 0.000 1.031 1059 K CA -1.332 54.532 56.287 -0.706 0.000 1.019 1059 K CB 0.236 31.993 32.500 -1.239 0.000 0.918 1059 K HN 0.153 nan 8.250 nan 0.000 0.476 1060 P HA -0.065 nan 4.420 nan 0.000 0.268 1060 P C 0.328 177.505 177.300 -0.205 0.000 1.208 1060 P CA 0.028 62.985 63.100 -0.238 0.000 0.777 1060 P CB 0.514 31.976 31.700 -0.397 0.000 0.875 1061 L N 1.320 122.415 121.223 -0.213 0.000 2.362 1061 L HA -0.117 4.230 4.340 0.013 0.000 0.219 1061 L C 1.518 178.273 176.870 -0.192 0.000 1.134 1061 L CA 1.097 55.814 54.840 -0.206 0.000 0.807 1061 L CB -0.700 41.215 42.059 -0.240 0.000 0.927 1061 L HN 0.509 nan 8.230 nan 0.000 0.447 1062 N N -1.250 117.339 118.700 -0.185 0.000 2.214 1062 N HA -0.012 4.736 4.740 0.013 0.000 0.214 1062 N C -0.156 175.350 175.510 -0.007 0.000 1.132 1062 N CA -0.322 52.692 53.050 -0.061 0.000 0.856 1062 N CB -0.206 38.298 38.487 0.029 0.000 1.020 1062 N HN 0.079 nan 8.380 nan 0.000 0.509 1063 C N 1.316 120.586 119.300 -0.050 0.000 2.307 1063 C HA 0.366 4.833 4.460 0.013 0.000 0.340 1063 C C 0.237 175.243 174.990 0.026 0.000 1.275 1063 C CA -0.836 58.180 59.018 -0.002 0.000 1.811 1063 C CB -0.648 27.076 27.740 -0.027 0.000 2.372 1063 C HN 0.469 nan 8.230 nan 0.000 0.531 1064 D N 3.374 123.827 120.400 0.089 0.000 2.399 1064 D HA 0.080 4.728 4.640 0.013 0.000 0.241 1064 D C 1.052 177.434 176.300 0.136 0.000 1.133 1064 D CA 0.287 54.352 54.000 0.107 0.000 0.890 1064 D CB 0.874 41.795 40.800 0.201 0.000 1.201 1064 D HN 0.606 nan 8.370 nan 0.000 0.432 1065 D N 1.862 122.329 120.400 0.111 0.000 2.182 1065 D HA -0.186 4.461 4.640 0.013 0.000 0.201 1065 D C 1.387 177.777 176.300 0.151 0.000 0.986 1065 D CA 0.919 55.001 54.000 0.137 0.000 0.847 1065 D CB 0.048 40.905 40.800 0.094 0.000 0.942 1065 D HN 0.646 nan 8.370 nan 0.000 0.467 1066 E N 0.336 120.625 120.200 0.149 0.000 2.106 1066 E HA -0.118 4.240 4.350 0.013 0.000 0.192 1066 E C 2.091 178.714 176.600 0.038 0.000 0.984 1066 E CA 0.513 56.967 56.400 0.090 0.000 0.806 1066 E CB 0.300 30.066 29.700 0.109 0.000 0.750 1066 E HN 0.027 nan 8.360 nan 0.000 0.458 1067 V N 0.548 120.513 119.914 0.086 0.000 2.427 1067 V HA -0.224 3.904 4.120 0.013 0.000 0.248 1067 V C 2.044 178.172 176.094 0.057 0.000 1.051 1067 V CA 1.658 63.985 62.300 0.045 0.000 1.048 1067 V CB -0.634 31.244 31.823 0.091 0.000 0.666 1067 V HN 0.386 nan 8.190 nan 0.000 0.456 1068 Y N 1.454 121.741 120.300 -0.021 0.000 2.242 1068 Y HA -0.164 4.393 4.550 0.012 0.000 0.291 1068 Y C 2.316 178.158 175.900 -0.097 0.000 1.137 1068 Y CA 1.525 59.605 58.100 -0.034 0.000 1.181 1068 Y CB -0.310 38.157 38.460 0.012 0.000 0.989 1068 Y HN 0.322 nan 8.280 nan 0.000 0.527 1069 D N -0.082 120.243 120.400 -0.125 0.000 2.219 1069 D HA -0.152 4.496 4.640 0.013 0.000 0.205 1069 D C 2.148 178.276 176.300 -0.286 0.000 0.970 1069 D CA 0.996 54.861 54.000 -0.225 0.000 0.851 1069 D CB -0.245 40.502 40.800 -0.088 0.000 0.943 1069 D HN 0.366 nan 8.370 nan 0.000 0.488 1070 L N 0.545 121.629 121.223 -0.232 0.000 2.027 1070 L HA -0.078 4.270 4.340 0.013 0.000 0.206 1070 L C 2.249 178.873 176.870 -0.411 0.000 1.074 1070 L CA 1.449 56.146 54.840 -0.239 0.000 0.745 1070 L CB -0.619 41.355 42.059 -0.141 0.000 0.898 1070 L HN -0.073 nan 8.230 nan 0.000 0.433 1071 M N -1.002 118.279 119.600 -0.532 0.000 2.080 1071 M HA -0.216 4.272 4.480 0.013 0.000 0.260 1071 M C 2.247 177.635 176.300 -1.521 0.000 1.068 1071 M CA 1.531 56.211 55.300 -1.033 0.000 1.109 1071 M CB -0.410 31.645 32.600 -0.908 0.000 1.342 1071 M HN 0.168 nan 8.290 nan 0.000 0.405 1072 R N 0.529 120.410 120.500 -1.031 0.000 2.120 1072 R HA -0.125 4.222 4.340 0.013 0.000 0.234 1072 R C 1.942 177.943 176.300 -0.497 0.000 1.123 1072 R CA 1.369 57.059 56.100 -0.684 0.000 0.975 1072 R CB -0.933 29.056 30.300 -0.519 0.000 0.866 1072 R HN 0.620 nan 8.270 nan 0.000 0.446 1073 Q N -0.476 119.053 119.800 -0.452 0.000 2.124 1073 Q HA -0.111 4.237 4.340 0.013 0.000 0.202 1073 Q C 2.254 178.057 176.000 -0.329 0.000 0.977 1073 Q CA 1.538 57.157 55.803 -0.307 0.000 0.850 1073 Q CB -0.218 28.372 28.738 -0.246 0.000 0.901 1073 Q HN 0.312 nan 8.270 nan 0.000 0.429 1074 C N -0.430 118.565 119.300 -0.509 0.000 2.432 1074 C HA -0.089 4.379 4.460 0.013 0.000 0.282 1074 C C 1.164 175.935 174.990 -0.365 0.000 1.388 1074 C CA -0.005 58.746 59.018 -0.445 0.000 1.777 1074 C CB -0.799 26.623 27.740 -0.529 0.000 1.882 1074 C HN 0.610 nan 8.230 nan 0.000 0.520 1075 W N 1.110 122.125 121.300 -0.475 0.000 3.067 1075 W HA 0.349 5.018 4.660 0.014 0.000 0.417 1075 W C 0.621 176.930 176.519 -0.350 0.000 1.029 1075 W CA -1.058 55.770 57.345 -0.862 0.000 1.992 1075 W CB -1.046 27.668 29.460 -1.242 0.000 1.122 1075 W HN 0.297 nan 8.180 nan 0.000 0.681 1076 R N 1.385 121.894 120.500 0.016 0.000 2.537 1076 R HA -0.013 4.335 4.340 0.013 0.000 0.280 1076 R C 1.608 178.002 176.300 0.156 0.000 1.058 1076 R CA 0.185 56.309 56.100 0.039 0.000 1.057 1076 R CB 0.985 31.259 30.300 -0.043 0.000 0.973 1076 R HN 0.168 nan 8.270 nan 0.000 0.438 1077 E N 2.983 123.261 120.200 0.130 0.000 2.049 1077 E HA -0.215 4.142 4.350 0.013 0.000 0.198 1077 E C -0.386 176.232 176.600 0.030 0.000 1.007 1077 E CA 1.429 57.910 56.400 0.135 0.000 0.809 1077 E CB 0.228 29.974 29.700 0.077 0.000 0.749 1077 E HN 0.348 nan 8.360 nan 0.000 0.450 1078 K N 1.066 121.398 120.400 -0.113 0.000 2.349 1078 K HA 0.066 4.393 4.320 0.013 0.000 0.289 1078 K C -2.019 174.358 176.600 -0.372 0.000 1.064 1078 K CA -1.337 54.735 56.287 -0.358 0.000 0.947 1078 K CB 1.105 33.180 32.500 -0.708 0.000 1.007 1078 K HN 0.034 nan 8.250 nan 0.000 0.478 1079 P HA -0.220 nan 4.420 nan 0.000 0.217 1079 P C 0.590 177.860 177.300 -0.050 0.000 1.151 1079 P CA 1.373 64.449 63.100 -0.041 0.000 0.849 1079 P CB -0.045 31.693 31.700 0.064 0.000 0.787 1080 Y N -1.698 118.627 120.300 0.042 0.000 2.578 1080 Y HA 0.152 4.710 4.550 0.013 0.000 0.297 1080 Y C 1.606 177.513 175.900 0.011 0.000 1.176 1080 Y CA 0.170 58.283 58.100 0.022 0.000 1.315 1080 Y CB -1.216 37.255 38.460 0.018 0.000 1.031 1080 Y HN -0.042 nan 8.280 nan 0.000 0.524 1081 E N 1.322 121.384 120.200 -0.230 0.000 2.318 1081 E HA 0.058 4.415 4.350 0.013 0.000 0.193 1081 E C 0.363 176.918 176.600 -0.075 0.000 0.998 1081 E CA 0.131 56.459 56.400 -0.121 0.000 0.859 1081 E CB 0.103 29.689 29.700 -0.189 0.000 0.812 1081 E HN 0.555 nan 8.360 nan 0.000 0.492 1082 R N 2.310 122.765 120.500 -0.075 0.000 2.643 1082 R HA 0.126 4.473 4.340 0.013 0.000 0.270 1082 R C -1.978 174.264 176.300 -0.097 0.000 1.061 1082 R CA -1.113 54.938 56.100 -0.083 0.000 1.107 1082 R CB -0.229 30.041 30.300 -0.051 0.000 0.999 1082 R HN 0.015 nan 8.270 nan 0.000 0.460 1083 P HA 0.007 nan 4.420 nan 0.000 0.274 1083 P C -0.684 176.493 177.300 -0.205 0.000 1.256 1083 P CA -0.385 62.629 63.100 -0.144 0.000 0.795 1083 P CB 0.874 32.480 31.700 -0.156 0.000 1.038 1084 S N -0.620 114.979 115.700 -0.169 0.000 2.672 1084 S HA 0.291 4.769 4.470 0.013 0.000 0.276 1084 S C 1.050 175.505 174.600 -0.242 0.000 1.207 1084 S CA -0.469 57.615 58.200 -0.193 0.000 1.002 1084 S CB 0.111 63.277 63.200 -0.057 0.000 0.998 1084 S HN 0.221 nan 8.310 nan 0.000 0.542 1085 F N 0.807 120.711 119.950 -0.078 0.000 2.216 1085 F HA 0.031 4.566 4.527 0.012 0.000 0.300 1085 F C 2.727 178.461 175.800 -0.109 0.000 1.085 1085 F CA 1.253 59.167 58.000 -0.143 0.000 1.326 1085 F CB -1.069 37.858 39.000 -0.123 0.000 1.027 1085 F HN 0.782 nan 8.300 nan 0.000 0.497 1086 A N -0.456 122.423 122.820 0.100 0.000 1.930 1086 A HA -0.214 4.114 4.320 0.013 0.000 0.217 1086 A C 2.150 179.742 177.584 0.013 0.000 1.175 1086 A CA 1.533 53.605 52.037 0.058 0.000 0.627 1086 A CB -0.678 18.354 19.000 0.053 0.000 0.815 1086 A HN 0.439 nan 8.150 nan 0.000 0.443 1087 Q N -0.567 119.220 119.800 -0.021 0.000 2.119 1087 Q HA -0.039 4.309 4.340 0.013 0.000 0.201 1087 Q C 2.001 177.967 176.000 -0.057 0.000 0.972 1087 Q CA 1.316 57.094 55.803 -0.041 0.000 0.847 1087 Q CB -0.284 28.419 28.738 -0.058 0.000 0.903 1087 Q HN 0.729 nan 8.270 nan 0.000 0.433 1088 I N 0.453 120.972 120.570 -0.086 0.000 2.208 1088 I HA -0.275 3.902 4.170 0.013 0.000 0.245 1088 I C 2.221 178.310 176.117 -0.047 0.000 1.097 1088 I CA 0.690 61.931 61.300 -0.098 0.000 1.363 1088 I CB -0.193 37.687 38.000 -0.201 0.000 1.051 1088 I HN 0.229 nan 8.210 nan 0.000 0.413 1089 L N 0.358 121.570 121.223 -0.019 0.000 2.093 1089 L HA -0.126 4.222 4.340 0.013 0.000 0.208 1089 L C 2.334 179.206 176.870 0.002 0.000 1.085 1089 L CA 1.667 56.514 54.840 0.011 0.000 0.755 1089 L CB -0.426 41.656 42.059 0.038 0.000 0.904 1089 L HN -0.033 nan 8.230 nan 0.000 0.435 1090 V N -1.000 118.910 119.914 -0.007 0.000 2.358 1090 V HA -0.245 3.883 4.120 0.013 0.000 0.246 1090 V C 2.530 178.605 176.094 -0.032 0.000 1.047 1090 V CA 1.800 64.093 62.300 -0.012 0.000 1.035 1090 V CB -0.557 31.260 31.823 -0.011 0.000 0.658 1090 V HN 0.507 nan 8.190 nan 0.000 0.452 1091 S N 0.101 115.773 115.700 -0.047 0.000 2.355 1091 S HA -0.098 4.380 4.470 0.013 0.000 0.222 1091 S C 1.914 176.456 174.600 -0.097 0.000 1.031 1091 S CA 1.417 59.572 58.200 -0.073 0.000 0.993 1091 S CB -0.340 62.812 63.200 -0.080 0.000 0.859 1091 S HN 0.455 nan 8.310 nan 0.000 0.453 1092 L N 1.624 122.806 121.223 -0.069 0.000 2.017 1092 L HA -0.163 4.185 4.340 0.013 0.000 0.208 1092 L C 2.153 178.966 176.870 -0.097 0.000 1.073 1092 L CA 1.318 56.111 54.840 -0.079 0.000 0.745 1092 L CB -0.770 41.285 42.059 -0.007 0.000 0.894 1092 L HN 0.380 nan 8.230 nan 0.000 0.432 1093 N N -0.483 118.185 118.700 -0.053 0.000 2.223 1093 N HA -0.166 4.581 4.740 0.013 0.000 0.185 1093 N C 1.940 177.419 175.510 -0.052 0.000 1.016 1093 N CA 0.770 53.797 53.050 -0.039 0.000 0.863 1093 N CB 0.007 38.492 38.487 -0.003 0.000 0.983 1093 N HN 0.278 nan 8.380 nan 0.000 0.429 1094 R N 0.473 120.934 120.500 -0.065 0.000 2.075 1094 R HA -0.018 4.330 4.340 0.013 0.000 0.232 1094 R C 2.162 178.410 176.300 -0.085 0.000 1.126 1094 R CA 1.217 57.282 56.100 -0.059 0.000 0.963 1094 R CB -0.178 30.087 30.300 -0.058 0.000 0.858 1094 R HN 0.283 nan 8.270 nan 0.000 0.435 1095 M N 0.426 119.905 119.600 -0.201 0.000 2.132 1095 M HA -0.152 4.336 4.480 0.013 0.000 0.263 1095 M C 2.247 178.487 176.300 -0.100 0.000 1.065 1095 M CA 1.559 56.644 55.300 -0.359 0.000 1.122 1095 M CB -0.261 31.809 32.600 -0.883 0.000 1.365 1095 M HN 0.125 nan 8.290 nan 0.000 0.411 1096 L N -0.195 120.957 121.223 -0.119 0.000 2.042 1096 L HA -0.225 4.122 4.340 0.013 0.000 0.210 1096 L C 2.462 179.325 176.870 -0.013 0.000 1.076 1096 L CA 1.230 56.014 54.840 -0.093 0.000 0.749 1096 L CB -0.586 41.354 42.059 -0.198 0.000 0.893 1096 L HN 0.265 nan 8.230 nan 0.000 0.432 1097 E N 0.570 120.769 120.200 -0.002 0.000 2.209 1097 E HA -0.139 4.219 4.350 0.013 0.000 0.196 1097 E C 0.353 176.981 176.600 0.046 0.000 0.993 1097 E CA 0.755 57.169 56.400 0.024 0.000 0.819 1097 E CB 0.079 29.790 29.700 0.018 0.000 0.745 1097 E HN 0.448 nan 8.360 nan 0.000 0.477 1098 E N -1.619 118.627 120.200 0.076 0.000 2.319 1098 E HA 0.376 4.733 4.350 0.013 0.000 0.268 1098 E C 1.378 178.033 176.600 0.092 0.000 1.050 1098 E CA 0.179 56.637 56.400 0.096 0.000 0.878 1098 E CB 0.980 30.773 29.700 0.156 0.000 1.066 1098 E HN 0.164 nan 8.360 nan 0.000 0.406 1099 R N 3.137 123.669 120.500 0.054 0.000 2.075 1099 R HA -0.123 4.225 4.340 0.013 0.000 0.230 1099 R C 1.109 177.422 176.300 0.020 0.000 1.140 1099 R CA 1.821 57.940 56.100 0.031 0.000 0.928 1099 R CB -1.122 29.185 30.300 0.011 0.000 0.834 1099 R HN 0.636 nan 8.270 nan 0.000 0.429 1100 K N 0.922 121.307 120.400 -0.025 0.000 2.450 1100 K HA -0.131 4.196 4.320 0.013 0.000 0.248 1100 K C -0.832 175.643 176.600 -0.208 0.000 1.056 1100 K CA 1.324 57.516 56.287 -0.158 0.000 1.120 1100 K CB -0.125 32.212 32.500 -0.273 0.000 0.717 1100 K HN 0.527 nan 8.250 nan 0.000 0.433 1101 T N 4.649 119.057 114.554 -0.244 0.000 2.743 1101 T HA 0.201 4.558 4.350 0.013 0.000 0.293 1101 T C 0.232 174.750 174.700 -0.302 0.000 0.945 1101 T CA -0.270 61.740 62.100 -0.150 0.000 1.030 1101 T CB 0.351 69.189 68.868 -0.049 0.000 0.912 1101 T HN 0.480 nan 8.240 nan 0.000 0.483 1102 Y N 1.897 122.208 120.300 0.020 0.000 2.522 1102 Y HA 0.284 4.841 4.550 0.012 0.000 0.277 1102 Y C 1.024 176.943 175.900 0.031 0.000 1.104 1102 Y CA -0.101 58.011 58.100 0.020 0.000 1.260 1102 Y CB 0.876 39.342 38.460 0.010 0.000 1.151 1102 Y HN 0.320 nan 8.280 nan 0.000 0.539 1103 V N 1.836 121.851 119.914 0.168 0.000 2.266 1103 V HA 0.183 4.311 4.120 0.013 0.000 0.271 1103 V C -0.735 175.432 176.094 0.121 0.000 1.032 1103 V CA -1.086 61.291 62.300 0.129 0.000 0.806 1103 V CB 0.453 32.348 31.823 0.119 0.000 1.052 1103 V HN 0.177 nan 8.190 nan 0.000 0.449 1104 N N 2.911 121.694 118.700 0.139 0.000 2.492 1104 N HA 0.139 4.886 4.740 0.013 0.000 0.262 1104 N C 0.924 176.574 175.510 0.234 0.000 1.202 1104 N CA 0.920 54.079 53.050 0.183 0.000 0.926 1104 N CB 1.148 39.781 38.487 0.242 0.000 1.078 1104 N HN 0.731 nan 8.380 nan 0.000 0.454 1105 T N -1.871 112.729 114.554 0.076 0.000 3.262 1105 T HA 0.188 4.546 4.350 0.013 0.000 0.300 1105 T C -0.192 174.314 174.700 -0.323 0.000 0.959 1105 T CA -0.434 61.583 62.100 -0.138 0.000 0.936 1105 T CB -0.461 68.350 68.868 -0.096 0.000 1.169 1105 T HN 0.311 nan 8.240 nan 0.000 0.532 1106 T N 2.884 117.303 114.554 -0.224 0.000 2.767 1106 T HA 0.500 4.858 4.350 0.013 0.000 0.288 1106 T C 1.517 175.953 174.700 -0.440 0.000 0.963 1106 T CA -0.624 61.211 62.100 -0.443 0.000 1.019 1106 T CB 1.251 69.712 68.868 -0.678 0.000 0.923 1106 T HN 0.148 nan 8.240 nan 0.000 0.468 1107 L N 2.851 123.820 121.223 -0.424 0.000 1.989 1107 L HA -0.131 4.217 4.340 0.013 0.000 0.211 1107 L C 1.063 177.922 176.870 -0.018 0.000 1.071 1107 L CA 1.456 56.177 54.840 -0.199 0.000 0.749 1107 L CB -0.684 41.259 42.059 -0.194 0.000 0.890 1107 L HN 0.714 nan 8.230 nan 0.000 0.431 1108 Y N -1.477 118.814 120.300 -0.015 0.000 2.877 1108 Y HA -0.415 4.142 4.550 0.013 0.000 0.467 1108 Y C 2.016 177.912 175.900 -0.006 0.000 1.184 1108 Y CA 1.369 59.464 58.100 -0.008 0.000 2.567 1108 Y CB -1.277 37.188 38.460 0.008 0.000 1.217 1108 Y HN 0.162 nan 8.280 nan 0.000 0.629 1109 E N 1.434 121.764 120.200 0.217 0.000 2.400 1109 E HA 0.153 4.511 4.350 0.013 0.000 0.195 1109 E C 0.219 176.864 176.600 0.076 0.000 1.012 1109 E CA 0.847 57.306 56.400 0.099 0.000 0.875 1109 E CB 0.450 30.186 29.700 0.059 0.000 0.859 1109 E HN 0.410 nan 8.360 nan 0.000 0.498 1110 K N -0.430 120.036 120.400 0.110 0.000 2.583 1110 K HA 0.308 4.636 4.320 0.013 0.000 0.260 1110 K C -2.074 174.605 176.600 0.133 0.000 0.931 1110 K CA -0.473 55.861 56.287 0.078 0.000 0.849 1110 K CB 1.247 33.761 32.500 0.024 0.000 1.347 1110 K HN -0.102 nan 8.250 nan 0.000 0.425 1111 F N 1.708 121.614 119.950 -0.074 0.000 2.581 1111 F HA 0.502 5.036 4.527 0.012 0.000 0.311 1111 F C -1.309 174.391 175.800 -0.166 0.000 1.113 1111 F CA -0.192 57.740 58.000 -0.113 0.000 0.935 1111 F CB 2.532 41.435 39.000 -0.163 0.000 1.232 1111 F HN 0.387 nan 8.300 nan 0.000 0.445 1112 T N 4.930 119.109 114.554 -0.625 0.000 2.841 1112 T HA 0.354 4.712 4.350 0.013 0.000 0.285 1112 T C -1.346 173.202 174.700 -0.254 0.000 0.991 1112 T CA -0.394 61.509 62.100 -0.329 0.000 0.966 1112 T CB 0.607 69.338 68.868 -0.230 0.000 0.962 1112 T HN 0.236 nan 8.240 nan 0.000 0.438 1113 Y N 2.119 122.416 120.300 -0.006 0.000 2.335 1113 Y HA 0.522 5.080 4.550 0.013 0.000 0.331 1113 Y C 0.899 176.791 175.900 -0.014 0.000 1.094 1113 Y CA -1.571 56.555 58.100 0.043 0.000 1.253 1113 Y CB 0.275 38.796 38.460 0.103 0.000 1.203 1113 Y HN 0.803 nan 8.280 nan 0.000 0.508 1114 A N 2.811 125.713 122.820 0.136 0.000 2.445 1114 A HA 0.469 4.796 4.320 0.013 0.000 0.242 1114 A C 0.882 178.531 177.584 0.109 0.000 1.075 1114 A CA 0.116 52.191 52.037 0.064 0.000 0.777 1114 A CB -0.219 18.754 19.000 -0.045 0.000 1.013 1114 A HN 0.920 nan 8.150 nan 0.000 0.493 1115 G N 0.066 108.939 108.800 0.122 0.000 2.544 1115 G HA2 0.464 4.431 3.960 0.013 0.000 0.242 1115 G HA3 0.464 4.431 3.960 0.013 0.000 0.242 1115 G C -0.331 174.641 174.900 0.121 0.000 1.247 1115 G CA -0.424 44.745 45.100 0.116 0.000 0.840 1115 G HN 0.689 nan 8.290 nan 0.000 0.578 1116 I N 1.345 121.974 120.570 0.099 0.000 2.411 1116 I HA 0.154 4.331 4.170 0.013 0.000 0.284 1116 I C -1.006 175.167 176.117 0.093 0.000 1.012 1116 I CA -0.655 60.705 61.300 0.100 0.000 1.119 1116 I CB 1.959 40.003 38.000 0.074 0.000 1.261 1116 I HN 0.316 nan 8.210 nan 0.000 0.448 1117 D N 5.484 125.946 120.400 0.104 0.000 2.412 1117 D HA 0.236 4.884 4.640 0.013 0.000 0.224 1117 D C 0.568 176.923 176.300 0.092 0.000 1.093 1117 D CA -0.365 53.690 54.000 0.090 0.000 0.850 1117 D CB 1.271 42.125 40.800 0.089 0.000 1.046 1117 D HN 0.506 nan 8.370 nan 0.000 0.507 1118 C N 1.969 121.314 119.300 0.076 0.000 2.481 1118 C HA -0.017 4.451 4.460 0.013 0.000 0.275 1118 C C 2.548 177.578 174.990 0.068 0.000 1.419 1118 C CA 0.069 59.130 59.018 0.072 0.000 1.773 1118 C CB -0.813 26.962 27.740 0.058 0.000 1.862 1118 C HN 0.633 nan 8.230 nan 0.000 0.530 1119 S N 1.694 117.432 115.700 0.063 0.000 2.353 1119 S HA -0.120 4.358 4.470 0.013 0.000 0.222 1119 S C 1.567 176.206 174.600 0.066 0.000 1.035 1119 S CA 1.521 59.755 58.200 0.056 0.000 1.025 1119 S CB -0.348 62.881 63.200 0.050 0.000 0.902 1119 S HN 0.708 nan 8.310 nan 0.000 0.440 1120 A N 1.083 123.951 122.820 0.079 0.000 3.197 1120 A HA 0.539 4.866 4.320 0.013 0.000 0.263 1120 A C 0.286 177.945 177.584 0.125 0.000 1.524 1120 A CA -0.222 51.873 52.037 0.097 0.000 1.176 1120 A CB -0.398 18.662 19.000 0.100 0.000 1.096 1120 A HN 0.483 nan 8.150 nan 0.000 0.655 1121 E N 0.000 120.263 120.200 0.106 0.000 2.725 1121 E HA 0.000 4.358 4.350 0.013 0.000 0.291 1121 E CA 0.000 56.467 56.400 0.111 0.000 0.976 1121 E CB 0.000 29.777 29.700 0.128 0.000 0.812 1121 E HN 0.000 nan 8.360 nan 0.000 0.440