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 2qu6_1_A DATA FIRST_RESID 817 DATA SEQUENCE AERLPYDASK WEFPRDRLKL GKPLXXXXXG QVIEADAFGI DKXXTCRTVA DATA SEQUENCE VKMLKXXXTH SEHRALMSEL KILIHIGHHL NVVNLLGACT KPGGPLMVIT DATA SEQUENCE EFCKFGNLST YLRSKRNEFV PYKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVAPEDLY KDFLTLEHLI CYSFQVAKGM DATA SEQUENCE EFLASRKCIH RDLAARNILL SEKNVVKICD FGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XPLKWMAPET IFDRVYTIQS DVWSFGVLLW EIFSLGASPY PGVKIDEEFC DATA SEQUENCE RRLKEGTRMR APDYTTPEMY QTMLDCWHGE PSQRPTFSEL VEHLGNLLQA DATA SEQUENCE NAQQDRHHHH HH 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 817 A HA 0.000 nan 4.320 nan 0.000 0.244 817 A C 0.000 177.546 177.584 -0.063 0.000 1.274 817 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 817 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 818 E N 0.630 120.804 120.200 -0.043 0.000 2.118 818 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 818 E C 1.868 178.459 176.600 -0.015 0.000 0.992 818 E CA 1.475 57.861 56.400 -0.022 0.000 0.804 818 E CB -0.098 29.598 29.700 -0.007 0.000 0.741 818 E HN 0.571 nan 8.360 nan 0.000 0.458 819 R N -0.001 120.483 120.500 -0.027 0.000 2.189 819 R HA 0.053 4.392 4.340 -0.002 0.000 0.218 819 R C 0.757 177.039 176.300 -0.030 0.000 1.074 819 R CA 0.093 56.179 56.100 -0.023 0.000 0.991 819 R CB -0.154 30.127 30.300 -0.032 0.000 0.883 819 R HN 0.166 nan 8.270 nan 0.000 0.457 820 L N 2.790 123.980 121.223 -0.055 0.000 2.467 820 L HA 0.120 4.459 4.340 -0.002 0.000 0.270 820 L C -1.789 175.087 176.870 0.009 0.000 1.205 820 L CA -1.659 53.145 54.840 -0.060 0.000 0.828 820 L CB 0.027 42.024 42.059 -0.103 0.000 1.101 820 L HN -0.041 nan 8.230 nan 0.000 0.479 821 P HA 0.153 nan 4.420 nan 0.000 0.283 821 P C -1.771 175.621 177.300 0.153 0.000 1.278 821 P CA -0.440 62.711 63.100 0.086 0.000 0.834 821 P CB 1.239 32.980 31.700 0.068 0.000 1.150 822 Y N 0.719 121.048 120.300 0.049 0.000 2.363 822 Y HA 0.319 4.868 4.550 -0.002 0.000 0.325 822 Y C -0.728 175.247 175.900 0.125 0.000 0.984 822 Y CA -1.150 56.992 58.100 0.069 0.000 1.248 822 Y CB 0.675 39.163 38.460 0.046 0.000 1.116 822 Y HN 0.203 nan 8.280 nan 0.000 0.470 823 D N 5.117 125.333 120.400 -0.306 0.000 2.483 823 D HA 0.287 4.926 4.640 -0.002 0.000 0.220 823 D C 0.966 176.985 176.300 -0.468 0.000 1.173 823 D CA 0.555 54.416 54.000 -0.233 0.000 0.964 823 D CB 0.850 41.650 40.800 -0.001 0.000 1.046 823 D HN 0.711 nan 8.370 nan 0.000 0.517 824 A N 2.671 125.169 122.820 -0.537 0.000 1.940 824 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 824 A C 2.275 179.795 177.584 -0.107 0.000 1.176 824 A CA 1.472 53.320 52.037 -0.316 0.000 0.631 824 A CB -0.386 18.625 19.000 0.018 0.000 0.814 824 A HN 0.530 nan 8.150 nan 0.000 0.446 825 S N -0.707 114.933 115.700 -0.100 0.000 2.383 825 S HA -0.183 4.286 4.470 -0.002 0.000 0.229 825 S C 1.983 176.506 174.600 -0.127 0.000 1.030 825 S CA 1.791 59.944 58.200 -0.078 0.000 1.002 825 S CB -0.177 62.980 63.200 -0.072 0.000 0.829 825 S HN 0.725 nan 8.310 nan 0.000 0.467 826 K N -0.648 119.622 120.400 -0.217 0.000 2.128 826 K HA -0.013 4.306 4.320 -0.002 0.000 0.202 826 K C 1.499 177.791 176.600 -0.513 0.000 1.050 826 K CA 0.812 56.840 56.287 -0.432 0.000 0.966 826 K CB -0.061 32.059 32.500 -0.632 0.000 0.759 826 K HN 0.411 nan 8.250 nan 0.000 0.454 827 W N 1.449 122.708 121.300 -0.068 0.000 2.762 827 W HA 0.187 4.846 4.660 -0.002 0.000 0.265 827 W C 0.310 176.922 176.519 0.156 0.000 1.263 827 W CA -0.682 56.686 57.345 0.038 0.000 1.411 827 W CB 0.152 29.660 29.460 0.079 0.000 1.065 827 W HN 0.020 nan 8.180 nan 0.000 0.609 828 E N 1.094 121.510 120.200 0.359 0.000 2.452 828 E HA 0.039 4.388 4.350 -0.002 0.000 0.261 828 E C -1.126 175.680 176.600 0.343 0.000 0.987 828 E CA 0.246 56.865 56.400 0.366 0.000 0.926 828 E CB 0.090 29.959 29.700 0.282 0.000 0.934 828 E HN -0.078 nan 8.360 nan 0.000 0.452 829 F N 5.247 125.282 119.950 0.142 0.000 2.540 829 F HA 0.492 5.019 4.527 -0.000 0.000 0.317 829 F C -2.332 173.517 175.800 0.082 0.000 1.104 829 F CA -2.767 55.290 58.000 0.095 0.000 0.913 829 F CB 1.759 40.817 39.000 0.097 0.000 1.170 829 F HN 0.382 nan 8.300 nan 0.000 0.450 830 P HA 0.262 nan 4.420 nan 0.000 0.271 830 P C 0.246 177.384 177.300 -0.270 0.000 1.226 830 P CA -0.014 62.900 63.100 -0.311 0.000 0.765 830 P CB 0.706 32.199 31.700 -0.345 0.000 0.835 831 R N 2.422 122.874 120.500 -0.080 0.000 2.127 831 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 831 R C 1.071 177.353 176.300 -0.030 0.000 1.134 831 R CA 1.963 58.055 56.100 -0.013 0.000 0.975 831 R CB -0.524 29.785 30.300 0.016 0.000 0.865 831 R HN 0.637 nan 8.270 nan 0.000 0.447 832 D N -0.331 120.031 120.400 -0.063 0.000 2.363 832 D HA -0.092 4.547 4.640 -0.002 0.000 0.226 832 D C 1.267 177.541 176.300 -0.043 0.000 1.020 832 D CA 0.446 54.420 54.000 -0.043 0.000 0.892 832 D CB 0.061 40.837 40.800 -0.039 0.000 0.900 832 D HN -0.092 nan 8.370 nan 0.000 0.531 833 R N -0.073 120.364 120.500 -0.105 0.000 2.317 833 R HA 0.326 4.665 4.340 -0.002 0.000 0.208 833 R C -0.004 176.392 176.300 0.159 0.000 0.914 833 R CA -0.085 55.996 56.100 -0.032 0.000 1.060 833 R CB 0.005 30.078 30.300 -0.379 0.000 1.015 833 R HN 0.323 nan 8.270 nan 0.000 0.498 834 L N 0.464 121.765 121.223 0.130 0.000 2.334 834 L HA 0.439 4.778 4.340 -0.002 0.000 0.273 834 L C 0.047 176.971 176.870 0.090 0.000 1.013 834 L CA -0.611 54.335 54.840 0.176 0.000 0.816 834 L CB 2.010 44.184 42.059 0.192 0.000 1.278 834 L HN -0.305 nan 8.230 nan 0.000 0.431 835 K N 3.820 124.265 120.400 0.074 0.000 2.559 835 K HA 0.473 4.792 4.320 -0.002 0.000 0.249 835 K C -1.142 175.473 176.600 0.026 0.000 0.958 835 K CA -0.527 55.781 56.287 0.034 0.000 0.901 835 K CB 1.554 34.064 32.500 0.017 0.000 1.124 835 K HN 0.458 nan 8.250 nan 0.000 0.437 836 L N 2.222 123.461 121.223 0.025 0.000 2.453 836 L HA 0.194 4.533 4.340 -0.002 0.000 0.272 836 L C 1.118 177.992 176.870 0.006 0.000 1.182 836 L CA -0.060 54.792 54.840 0.020 0.000 0.858 836 L CB 0.481 42.556 42.059 0.025 0.000 1.120 836 L HN 0.747 nan 8.230 nan 0.000 0.474 837 G N 2.914 111.713 108.800 -0.002 0.000 3.134 837 G HA2 0.349 4.308 3.960 -0.002 0.000 0.158 837 G HA3 0.349 4.308 3.960 -0.002 0.000 0.158 837 G C -0.622 174.281 174.900 0.004 0.000 1.334 837 G CA -0.595 44.498 45.100 -0.011 0.000 1.001 837 G HN 0.653 nan 8.290 nan 0.000 0.600 838 K N 0.254 120.657 120.400 0.005 0.000 2.126 838 K HA 0.486 4.805 4.320 -0.002 0.000 0.257 838 K C -2.784 173.841 176.600 0.040 0.000 1.007 838 K CA -1.246 55.053 56.287 0.020 0.000 0.928 838 K CB 1.304 33.816 32.500 0.020 0.000 1.013 838 K HN 0.023 nan 8.250 nan 0.000 0.473 839 P HA 0.075 nan 4.420 nan 0.000 0.271 839 P C -0.861 176.485 177.300 0.076 0.000 1.216 839 P CA -0.011 63.123 63.100 0.056 0.000 0.771 839 P CB 0.552 32.276 31.700 0.039 0.000 0.864 847 Q N 0.468 120.290 119.800 0.036 0.000 2.438 847 Q HA 0.622 4.961 4.340 -0.002 0.000 0.272 847 Q C -2.074 173.966 176.000 0.067 0.000 0.994 847 Q CA -1.017 54.819 55.803 0.054 0.000 0.887 847 Q CB 2.282 31.045 28.738 0.042 0.000 1.432 847 Q HN 0.517 nan 8.270 nan 0.000 0.392 848 V N 4.379 124.359 119.914 0.108 0.000 2.417 848 V HA 0.652 4.771 4.120 -0.002 0.000 0.291 848 V C 0.068 176.236 176.094 0.123 0.000 1.024 848 V CA -0.484 61.891 62.300 0.124 0.000 0.861 848 V CB 1.197 33.152 31.823 0.220 0.000 0.985 848 V HN 0.766 nan 8.190 nan 0.000 0.436 849 I N 0.634 121.262 120.570 0.097 0.000 2.969 849 I HA 0.706 4.875 4.170 -0.002 0.000 0.307 849 I C -0.381 175.788 176.117 0.087 0.000 1.149 849 I CA -0.893 60.461 61.300 0.089 0.000 1.008 849 I CB 2.298 40.333 38.000 0.057 0.000 1.232 849 I HN 0.603 nan 8.210 nan 0.000 0.435 850 E N 2.394 122.635 120.200 0.070 0.000 2.349 850 E HA 0.686 5.035 4.350 -0.002 0.000 0.265 850 E C -0.894 175.687 176.600 -0.031 0.000 1.064 850 E CA -0.464 55.941 56.400 0.008 0.000 0.886 850 E CB 1.403 31.071 29.700 -0.054 0.000 1.036 850 E HN 0.880 nan 8.360 nan 0.000 0.413 851 A N 3.519 126.295 122.820 -0.073 0.000 2.601 851 A HA 0.339 4.659 4.320 -0.002 0.000 0.291 851 A C -1.701 175.851 177.584 -0.054 0.000 1.075 851 A CA -0.843 51.172 52.037 -0.037 0.000 0.671 851 A CB 1.601 20.613 19.000 0.019 0.000 1.277 851 A HN 0.645 nan 8.150 nan 0.000 0.417 852 D N 0.989 121.384 120.400 -0.009 0.000 2.256 852 D HA 0.585 5.224 4.640 -0.002 0.000 0.240 852 D C -0.287 176.074 176.300 0.102 0.000 1.062 852 D CA 0.334 54.343 54.000 0.015 0.000 0.832 852 D CB 1.918 42.726 40.800 0.013 0.000 1.135 852 D HN 0.808 nan 8.370 nan 0.000 0.484 853 A N 2.669 125.563 122.820 0.123 0.000 2.318 853 A HA 0.490 4.809 4.320 -0.002 0.000 0.324 853 A C -1.074 176.700 177.584 0.316 0.000 1.170 853 A CA -0.664 51.522 52.037 0.248 0.000 0.810 853 A CB 0.702 19.752 19.000 0.082 0.000 1.198 853 A HN 0.456 nan 8.150 nan 0.000 0.484 854 F N 2.858 122.964 119.950 0.261 0.000 2.361 854 F HA 0.528 5.054 4.527 -0.002 0.000 0.364 854 F C 1.102 177.061 175.800 0.264 0.000 1.120 854 F CA 0.216 58.322 58.000 0.177 0.000 1.102 854 F CB 0.961 40.015 39.000 0.091 0.000 1.183 854 F HN 1.189 nan 8.300 nan 0.000 0.476 855 G N 5.389 113.997 108.800 -0.321 0.000 2.136 855 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.242 855 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.242 855 G C 0.937 175.888 174.900 0.085 0.000 0.989 855 G CA 0.368 45.316 45.100 -0.253 0.000 0.682 855 G HN 0.767 nan 8.290 nan 0.000 0.522 856 I N 1.292 121.883 120.570 0.036 0.000 2.454 856 I HA 0.127 4.296 4.170 -0.002 0.000 0.254 856 I C 1.093 177.118 176.117 -0.154 0.000 1.156 856 I CA 1.962 63.099 61.300 -0.272 0.000 1.433 856 I CB -0.024 37.684 38.000 -0.487 0.000 1.082 856 I HN 0.567 nan 8.210 nan 0.000 0.432 857 D N -0.861 119.478 120.400 -0.102 0.000 2.652 857 D HA 0.466 5.105 4.640 -0.002 0.000 0.285 857 D C -0.694 175.555 176.300 -0.085 0.000 1.173 857 D CA -0.875 53.069 54.000 -0.093 0.000 0.981 857 D CB 1.005 41.751 40.800 -0.089 0.000 1.440 857 D HN 0.243 nan 8.370 nan 0.000 0.485 862 C N 4.037 123.445 119.300 0.179 0.000 2.295 862 C HA 0.857 5.316 4.460 -0.002 0.000 0.331 862 C C 0.215 175.253 174.990 0.080 0.000 1.280 862 C CA -0.406 58.723 59.018 0.185 0.000 1.746 862 C CB -0.233 27.609 27.740 0.171 0.000 2.328 862 C HN 0.977 nan 8.230 nan 0.000 0.521 863 R N 4.115 124.650 120.500 0.058 0.000 2.621 863 R HA 0.506 4.845 4.340 -0.002 0.000 0.292 863 R C -0.612 175.680 176.300 -0.014 0.000 0.969 863 R CA -0.214 55.894 56.100 0.014 0.000 0.887 863 R CB 1.555 31.854 30.300 -0.003 0.000 1.180 863 R HN 0.762 nan 8.270 nan 0.000 0.450 864 T N 3.680 118.200 114.554 -0.056 0.000 2.884 864 T HA 0.350 4.699 4.350 -0.002 0.000 0.298 864 T C -0.027 174.623 174.700 -0.084 0.000 0.998 864 T CA -0.330 61.671 62.100 -0.165 0.000 1.124 864 T CB 0.942 69.576 68.868 -0.390 0.000 0.931 864 T HN 0.455 nan 8.240 nan 0.000 0.531 865 V N -0.287 119.579 119.914 -0.081 0.000 3.167 865 V HA 1.034 5.153 4.120 -0.002 0.000 0.310 865 V C -0.660 175.487 176.094 0.088 0.000 1.207 865 V CA -1.608 60.717 62.300 0.040 0.000 1.059 865 V CB 1.630 33.450 31.823 -0.004 0.000 1.079 865 V HN 0.984 nan 8.190 nan 0.000 0.446 866 A N 0.524 123.429 122.820 0.141 0.000 2.350 866 A HA 0.918 5.237 4.320 -0.002 0.000 0.324 866 A C -0.879 176.742 177.584 0.061 0.000 1.118 866 A CA -0.714 51.412 52.037 0.148 0.000 0.783 866 A CB 1.742 20.844 19.000 0.170 0.000 1.236 866 A HN 1.436 nan 8.150 nan 0.000 0.457 867 V N 2.139 122.086 119.914 0.055 0.000 2.531 867 V HA 0.452 4.571 4.120 -0.002 0.000 0.301 867 V C -0.136 175.973 176.094 0.024 0.000 1.034 867 V CA -0.700 61.620 62.300 0.033 0.000 0.865 867 V CB 1.752 33.601 31.823 0.044 0.000 0.995 867 V HN 0.917 nan 8.190 nan 0.000 0.424 868 K N 6.665 127.063 120.400 -0.004 0.000 2.265 868 K HA 0.833 5.152 4.320 -0.002 0.000 0.267 868 K C -0.674 175.916 176.600 -0.016 0.000 0.994 868 K CA -0.520 55.761 56.287 -0.012 0.000 0.860 868 K CB 1.181 33.654 32.500 -0.046 0.000 1.099 868 K HN 0.867 nan 8.250 nan 0.000 0.448 869 M N 2.521 122.118 119.600 -0.004 0.000 2.664 869 M HA 0.420 4.899 4.480 -0.002 0.000 0.279 869 M C -1.422 174.875 176.300 -0.005 0.000 1.275 869 M CA -1.169 54.126 55.300 -0.008 0.000 0.829 869 M CB 1.270 33.876 32.600 0.010 0.000 1.727 869 M HN 0.297 nan 8.290 nan 0.000 0.459 870 L N 1.920 123.140 121.223 -0.005 0.000 2.417 870 L HA 0.464 4.803 4.340 -0.002 0.000 0.268 870 L C 0.133 177.012 176.870 0.014 0.000 1.158 870 L CA -0.250 54.592 54.840 0.003 0.000 0.819 870 L CB 0.761 42.827 42.059 0.012 0.000 1.112 870 L HN 0.738 nan 8.230 nan 0.000 0.458 876 H N 1.540 120.622 119.070 0.019 0.000 2.352 876 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 876 H C 2.236 177.600 175.328 0.060 0.000 1.097 876 H CA 2.493 58.559 56.048 0.029 0.000 1.311 876 H CB 0.124 29.883 29.762 -0.004 0.000 1.377 876 H HN 0.547 nan 8.280 nan 0.000 0.504 877 S N 0.183 115.939 115.700 0.093 0.000 2.359 877 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 877 S C 2.055 176.641 174.600 -0.023 0.000 1.039 877 S CA 1.948 60.176 58.200 0.047 0.000 1.042 877 S CB -0.211 63.020 63.200 0.052 0.000 0.915 877 S HN 0.595 nan 8.310 nan 0.000 0.439 878 E N -1.016 119.176 120.200 -0.013 0.000 2.150 878 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 878 E C 1.944 178.507 176.600 -0.062 0.000 0.985 878 E CA 1.140 57.522 56.400 -0.031 0.000 0.814 878 E CB -0.179 29.515 29.700 -0.009 0.000 0.752 878 E HN 0.786 nan 8.360 nan 0.000 0.466 879 H N 0.503 119.476 119.070 -0.161 0.000 2.357 879 H HA -0.010 4.545 4.556 -0.002 0.000 0.301 879 H C 2.128 177.318 175.328 -0.229 0.000 1.082 879 H CA 1.750 57.681 56.048 -0.196 0.000 1.342 879 H CB 0.200 29.811 29.762 -0.251 0.000 1.389 879 H HN -0.091 nan 8.280 nan 0.000 0.511 880 R N 0.073 120.458 120.500 -0.191 0.000 2.081 880 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 880 R C 2.326 178.535 176.300 -0.151 0.000 1.131 880 R CA 1.154 57.151 56.100 -0.171 0.000 0.960 880 R CB -0.387 29.839 30.300 -0.124 0.000 0.856 880 R HN 0.417 nan 8.270 nan 0.000 0.436 881 A N 1.284 124.027 122.820 -0.129 0.000 1.865 881 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 881 A C 2.033 179.529 177.584 -0.147 0.000 1.191 881 A CA 1.338 53.307 52.037 -0.114 0.000 0.623 881 A CB -0.754 18.193 19.000 -0.087 0.000 0.826 881 A HN 0.369 nan 8.150 nan 0.000 0.444 882 L N -1.061 120.051 121.223 -0.184 0.000 2.012 882 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 882 L C 2.406 179.129 176.870 -0.244 0.000 1.073 882 L CA 2.024 56.741 54.840 -0.205 0.000 0.748 882 L CB -0.592 41.332 42.059 -0.226 0.000 0.891 882 L HN 0.316 nan 8.230 nan 0.000 0.431 883 M N -1.147 118.261 119.600 -0.320 0.000 2.149 883 M HA -0.172 4.307 4.480 -0.002 0.000 0.261 883 M C 2.318 178.502 176.300 -0.193 0.000 1.064 883 M CA 1.569 56.691 55.300 -0.297 0.000 1.102 883 M CB -1.098 31.322 32.600 -0.300 0.000 1.369 883 M HN 0.301 nan 8.290 nan 0.000 0.408 884 S N -0.372 115.235 115.700 -0.154 0.000 2.406 884 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 884 S C 1.763 176.295 174.600 -0.113 0.000 1.020 884 S CA 0.906 59.038 58.200 -0.113 0.000 0.965 884 S CB -0.105 63.040 63.200 -0.092 0.000 0.798 884 S HN 0.519 nan 8.310 nan 0.000 0.488 885 E N 1.014 121.137 120.200 -0.129 0.000 2.051 885 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 885 E C 2.097 178.618 176.600 -0.132 0.000 0.991 885 E CA 1.003 57.328 56.400 -0.125 0.000 0.799 885 E CB -0.167 29.455 29.700 -0.131 0.000 0.748 885 E HN 0.338 nan 8.360 nan 0.000 0.449 886 L N 1.548 122.678 121.223 -0.156 0.000 2.012 886 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 886 L C 2.000 178.778 176.870 -0.153 0.000 1.073 886 L CA 1.958 56.694 54.840 -0.174 0.000 0.748 886 L CB -0.323 41.611 42.059 -0.207 0.000 0.891 886 L HN -0.015 nan 8.230 nan 0.000 0.431 887 K N -0.388 119.949 120.400 -0.106 0.000 2.057 887 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 887 K C 2.097 178.675 176.600 -0.036 0.000 1.049 887 K CA 1.930 58.187 56.287 -0.050 0.000 0.931 887 K CB -0.338 32.142 32.500 -0.033 0.000 0.714 887 K HN 0.401 nan 8.250 nan 0.000 0.440 888 I N 1.183 121.725 120.570 -0.047 0.000 2.226 888 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 888 I C 2.232 178.351 176.117 0.004 0.000 1.100 888 I CA 1.230 62.530 61.300 -0.001 0.000 1.374 888 I CB -0.343 37.637 38.000 -0.034 0.000 1.057 888 I HN 0.127 nan 8.210 nan 0.000 0.413 889 L N 0.414 121.597 121.223 -0.068 0.000 2.083 889 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 889 L C 2.519 179.319 176.870 -0.117 0.000 1.083 889 L CA 1.425 56.212 54.840 -0.087 0.000 0.752 889 L CB -0.366 41.607 42.059 -0.143 0.000 0.899 889 L HN 0.227 nan 8.230 nan 0.000 0.433 890 I N -1.139 119.312 120.570 -0.198 0.000 2.202 890 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 890 I C 2.621 178.748 176.117 0.016 0.000 1.091 890 I CA 1.243 62.397 61.300 -0.243 0.000 1.368 890 I CB -0.392 37.418 38.000 -0.316 0.000 1.058 890 I HN 0.286 nan 8.210 nan 0.000 0.410 891 H N 1.474 120.518 119.070 -0.043 0.000 2.290 891 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 891 H C 2.144 177.477 175.328 0.009 0.000 1.087 891 H CA 2.027 58.073 56.048 -0.003 0.000 1.291 891 H CB -0.263 29.486 29.762 -0.022 0.000 1.369 891 H HN 0.194 nan 8.280 nan 0.000 0.492 892 I N -0.216 120.323 120.570 -0.052 0.000 2.194 892 I HA -0.175 3.994 4.170 -0.002 0.000 0.246 892 I C 1.537 177.677 176.117 0.039 0.000 1.093 892 I CA 1.162 62.401 61.300 -0.100 0.000 1.355 892 I CB -0.724 37.283 38.000 0.011 0.000 1.046 892 I HN 0.658 nan 8.210 nan 0.000 0.413 893 G N -0.528 108.359 108.800 0.144 0.000 2.631 893 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.504 893 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.504 893 G C -0.604 174.502 174.900 0.343 0.000 1.306 893 G CA -0.226 45.031 45.100 0.261 0.000 0.897 893 G HN 0.545 nan 8.290 nan 0.000 0.520 894 H N 0.589 119.772 119.070 0.188 0.000 2.548 894 H HA 0.739 5.294 4.556 -0.001 0.000 0.331 894 H C -0.057 175.163 175.328 -0.179 0.000 1.093 894 H CA 0.229 56.300 56.048 0.038 0.000 1.367 894 H CB 0.873 30.655 29.762 0.034 0.000 1.455 894 H HN 0.830 nan 8.280 nan 0.000 0.519 895 H N 5.208 123.548 119.070 -1.217 0.000 3.026 895 H HA 0.035 4.590 4.556 -0.002 0.000 0.352 895 H C 0.049 174.822 175.328 -0.926 0.000 1.090 895 H CA -0.688 54.599 56.048 -1.268 0.000 1.268 895 H CB 1.450 30.174 29.762 -1.729 0.000 1.816 895 H HN 0.711 nan 8.280 nan 0.000 0.518 896 L N 4.436 125.042 121.223 -1.029 0.000 2.129 896 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 896 L C 0.426 177.180 176.870 -0.193 0.000 1.087 896 L CA 2.097 56.658 54.840 -0.465 0.000 0.757 896 L CB -0.403 41.411 42.059 -0.408 0.000 0.896 896 L HN 0.608 nan 8.230 nan 0.000 0.434 897 N N -1.808 116.900 118.700 0.013 0.000 2.279 897 N HA 0.197 4.936 4.740 -0.002 0.000 0.226 897 N C -1.134 174.380 175.510 0.006 0.000 1.126 897 N CA -0.212 52.874 53.050 0.060 0.000 0.846 897 N CB 0.773 39.318 38.487 0.095 0.000 1.050 897 N HN 0.049 nan 8.380 nan 0.000 0.502 898 V N 0.962 120.856 119.914 -0.033 0.000 2.531 898 V HA 0.189 4.308 4.120 -0.002 0.000 0.301 898 V C 0.182 176.256 176.094 -0.034 0.000 1.034 898 V CA -1.056 61.220 62.300 -0.040 0.000 0.865 898 V CB 2.116 33.910 31.823 -0.048 0.000 0.995 898 V HN -0.150 nan 8.190 nan 0.000 0.424 899 V N 6.061 125.956 119.914 -0.031 0.000 2.625 899 V HA -0.047 4.072 4.120 -0.002 0.000 0.305 899 V C 0.749 176.841 176.094 -0.004 0.000 1.055 899 V CA 0.637 62.916 62.300 -0.035 0.000 1.209 899 V CB 0.023 31.802 31.823 -0.075 0.000 0.877 899 V HN 0.990 nan 8.190 nan 0.000 0.489 900 N N 5.678 124.397 118.700 0.032 0.000 2.497 900 N HA 0.279 5.018 4.740 -0.002 0.000 0.271 900 N C -0.490 175.052 175.510 0.054 0.000 1.142 900 N CA -0.755 52.348 53.050 0.088 0.000 0.965 900 N CB 1.236 39.803 38.487 0.133 0.000 1.077 900 N HN 0.579 nan 8.380 nan 0.000 0.462 901 L N 3.394 124.652 121.223 0.057 0.000 2.349 901 L HA 0.168 4.507 4.340 -0.002 0.000 0.275 901 L C 0.239 177.203 176.870 0.156 0.000 1.115 901 L CA 0.367 55.217 54.840 0.015 0.000 0.820 901 L CB 0.615 42.583 42.059 -0.151 0.000 1.135 901 L HN 0.618 nan 8.230 nan 0.000 0.445 902 L N 4.307 125.607 121.223 0.127 0.000 2.609 902 L HA 0.575 4.914 4.340 -0.002 0.000 0.230 902 L C 0.905 177.898 176.870 0.205 0.000 1.064 902 L CA 0.343 55.268 54.840 0.141 0.000 0.873 902 L CB 0.135 42.179 42.059 -0.024 0.000 1.139 902 L HN 0.844 nan 8.230 nan 0.000 0.490 903 G N -0.309 108.611 108.800 0.200 0.000 2.321 903 G HA2 0.637 4.596 3.960 -0.002 0.000 0.296 903 G HA3 0.637 4.596 3.960 -0.002 0.000 0.296 903 G C -2.190 172.832 174.900 0.203 0.000 1.287 903 G CA 0.115 45.381 45.100 0.277 0.000 0.846 903 G HN 0.127 nan 8.290 nan 0.000 0.508 904 A N -1.906 121.080 122.820 0.275 0.000 2.608 904 A HA 0.639 4.958 4.320 -0.002 0.000 0.292 904 A C -1.221 176.501 177.584 0.229 0.000 1.066 904 A CA -0.115 52.038 52.037 0.192 0.000 0.676 904 A CB 0.965 20.031 19.000 0.110 0.000 1.277 904 A HN 1.793 nan 8.150 nan 0.000 0.413 905 C N 1.882 121.265 119.300 0.138 0.000 2.291 905 C HA 0.642 5.101 4.460 -0.002 0.000 0.322 905 C C 1.508 176.527 174.990 0.049 0.000 1.205 905 C CA 0.302 59.395 59.018 0.125 0.000 1.495 905 C CB -0.284 27.526 27.740 0.116 0.000 2.127 905 C HN 1.040 nan 8.230 nan 0.000 0.452 906 T N -1.050 113.528 114.554 0.039 0.000 2.964 906 T HA 0.161 4.510 4.350 -0.002 0.000 0.250 906 T C 0.554 175.280 174.700 0.043 0.000 0.982 906 T CA 0.022 62.105 62.100 -0.029 0.000 0.959 906 T CB 0.076 68.794 68.868 -0.250 0.000 1.141 906 T HN 0.545 nan 8.240 nan 0.000 0.494 907 K N 2.358 122.806 120.400 0.080 0.000 2.230 907 K HA 0.361 4.680 4.320 -0.002 0.000 0.253 907 K C -2.489 174.145 176.600 0.056 0.000 1.008 907 K CA -1.490 54.844 56.287 0.079 0.000 0.910 907 K CB -0.073 32.481 32.500 0.091 0.000 0.994 907 K HN 0.178 nan 8.250 nan 0.000 0.495 908 P HA -0.010 nan 4.420 nan 0.000 0.269 908 P C 0.396 177.712 177.300 0.026 0.000 1.217 908 P CA 0.473 63.589 63.100 0.028 0.000 0.783 908 P CB 0.531 32.243 31.700 0.020 0.000 0.898 909 G N -0.568 108.243 108.800 0.019 0.000 2.336 909 G HA2 0.135 4.094 3.960 -0.002 0.000 0.194 909 G HA3 0.135 4.094 3.960 -0.002 0.000 0.194 909 G C 0.225 175.135 174.900 0.018 0.000 0.999 909 G CA -0.124 44.986 45.100 0.017 0.000 0.669 909 G HN 0.971 nan 8.290 nan 0.000 0.482 910 G N -0.489 108.326 108.800 0.025 0.000 2.548 910 G HA2 0.774 4.733 3.960 -0.002 0.000 0.301 910 G HA3 0.774 4.733 3.960 -0.002 0.000 0.301 910 G C -3.113 171.810 174.900 0.038 0.000 1.349 910 G CA 0.117 45.234 45.100 0.028 0.000 0.792 910 G HN 0.430 nan 8.290 nan 0.000 0.481 911 P HA 0.430 nan 4.420 nan 0.000 0.276 911 P C -0.590 176.744 177.300 0.056 0.000 1.244 911 P CA -0.543 62.588 63.100 0.052 0.000 0.801 911 P CB 1.648 33.373 31.700 0.040 0.000 1.006 912 L N 2.315 123.578 121.223 0.066 0.000 2.410 912 L HA 0.258 4.597 4.340 -0.002 0.000 0.273 912 L C -0.250 176.607 176.870 -0.022 0.000 1.144 912 L CA 0.827 55.670 54.840 0.006 0.000 0.863 912 L CB -0.553 41.445 42.059 -0.101 0.000 1.140 912 L HN 0.303 nan 8.230 nan 0.000 0.463 913 M N 5.443 125.035 119.600 -0.014 0.000 2.326 913 M HA 0.433 4.912 4.480 -0.002 0.000 0.292 913 M C -1.236 175.059 176.300 -0.009 0.000 1.081 913 M CA -0.723 54.578 55.300 0.000 0.000 0.919 913 M CB 2.231 34.859 32.600 0.046 0.000 1.634 913 M HN 0.231 nan 8.290 nan 0.000 0.451 914 V N 4.693 124.589 119.914 -0.030 0.000 2.370 914 V HA 0.516 4.635 4.120 -0.002 0.000 0.283 914 V C -0.301 175.781 176.094 -0.020 0.000 1.023 914 V CA -0.492 61.782 62.300 -0.042 0.000 0.857 914 V CB 1.498 33.269 31.823 -0.086 0.000 0.985 914 V HN 0.697 nan 8.190 nan 0.000 0.443 915 I N 5.157 125.725 120.570 -0.005 0.000 2.354 915 I HA 0.601 4.770 4.170 -0.002 0.000 0.292 915 I C 0.537 176.642 176.117 -0.019 0.000 0.989 915 I CA -0.087 61.207 61.300 -0.010 0.000 1.188 915 I CB 1.945 39.927 38.000 -0.031 0.000 1.342 915 I HN 0.747 nan 8.210 nan 0.000 0.457 916 T N 1.250 115.796 114.554 -0.014 0.000 2.858 916 T HA 0.474 4.823 4.350 -0.002 0.000 0.285 916 T C -0.341 174.370 174.700 0.018 0.000 1.052 916 T CA -0.989 61.106 62.100 -0.009 0.000 1.009 916 T CB 1.546 70.391 68.868 -0.040 0.000 1.241 916 T HN 0.653 nan 8.240 nan 0.000 0.542 917 E N 0.241 120.455 120.200 0.022 0.000 2.409 917 E HA 0.346 4.695 4.350 -0.002 0.000 0.257 917 E C -1.190 175.466 176.600 0.094 0.000 1.150 917 E CA -0.837 55.594 56.400 0.051 0.000 0.942 917 E CB 0.343 30.062 29.700 0.033 0.000 0.979 917 E HN 0.494 nan 8.360 nan 0.000 0.447 918 F N 1.390 121.323 119.950 -0.028 0.000 2.427 918 F HA 0.343 4.870 4.527 -0.001 0.000 0.346 918 F C -1.083 174.702 175.800 -0.025 0.000 1.120 918 F CA -1.289 56.696 58.000 -0.025 0.000 1.033 918 F CB 0.995 39.980 39.000 -0.025 0.000 1.126 918 F HN 0.480 nan 8.300 nan 0.000 0.462 919 C N 7.909 126.795 119.300 -0.689 0.000 2.225 919 C HA 0.247 4.706 4.460 -0.002 0.000 0.323 919 C C 1.402 175.917 174.990 -0.793 0.000 1.164 919 C CA -0.958 57.764 59.018 -0.493 0.000 1.565 919 C CB -0.120 27.459 27.740 -0.268 0.000 2.124 919 C HN 0.998 nan 8.230 nan 0.000 0.461 920 K N 1.369 121.389 120.400 -0.635 0.000 2.152 920 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 920 K C 0.828 177.096 176.600 -0.553 0.000 1.048 920 K CA 1.953 57.898 56.287 -0.571 0.000 0.933 920 K CB -0.278 31.977 32.500 -0.408 0.000 0.721 920 K HN 0.585 nan 8.250 nan 0.000 0.447 921 F N 1.583 121.430 119.950 -0.172 0.000 2.710 921 F HA 0.175 4.702 4.527 -0.001 0.000 0.298 921 F C 1.613 177.356 175.800 -0.094 0.000 1.137 921 F CA 0.680 58.608 58.000 -0.119 0.000 1.444 921 F CB 0.042 38.885 39.000 -0.262 0.000 1.111 921 F HN 0.413 nan 8.300 nan 0.000 0.580 922 G N 1.003 109.777 108.800 -0.044 0.000 2.632 922 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.224 922 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.224 922 G C -0.411 174.507 174.900 0.031 0.000 1.341 922 G CA -0.432 44.664 45.100 -0.006 0.000 0.880 922 G HN 0.641 nan 8.290 nan 0.000 0.566 923 N N 0.051 118.786 118.700 0.059 0.000 2.483 923 N HA 0.324 5.063 4.740 -0.002 0.000 0.264 923 N C 1.386 176.929 175.510 0.055 0.000 1.197 923 N CA 0.181 53.266 53.050 0.058 0.000 0.927 923 N CB 1.064 39.569 38.487 0.030 0.000 1.065 923 N HN 0.947 nan 8.380 nan 0.000 0.461 924 L N 2.521 123.756 121.223 0.020 0.000 2.081 924 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 924 L C 2.296 179.210 176.870 0.072 0.000 1.080 924 L CA 1.706 56.552 54.840 0.010 0.000 0.754 924 L CB -1.306 40.715 42.059 -0.063 0.000 0.893 924 L HN 0.909 nan 8.230 nan 0.000 0.433 925 S N -1.754 113.987 115.700 0.069 0.000 2.348 925 S HA -0.214 4.255 4.470 -0.002 0.000 0.221 925 S C 1.938 176.573 174.600 0.059 0.000 1.033 925 S CA 2.008 60.255 58.200 0.077 0.000 1.010 925 S CB -0.432 62.827 63.200 0.097 0.000 0.891 925 S HN 0.642 nan 8.310 nan 0.000 0.442 926 T N 0.487 115.076 114.554 0.059 0.000 2.746 926 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 926 T C 1.501 176.227 174.700 0.043 0.000 1.039 926 T CA 1.685 63.812 62.100 0.045 0.000 1.142 926 T CB -0.622 68.274 68.868 0.046 0.000 0.866 926 T HN 0.606 nan 8.240 nan 0.000 0.444 927 Y N 1.853 122.142 120.300 -0.018 0.000 2.145 927 Y HA -0.071 4.478 4.550 -0.002 0.000 0.286 927 Y C 2.026 177.893 175.900 -0.056 0.000 1.145 927 Y CA 1.150 59.234 58.100 -0.025 0.000 1.148 927 Y CB -0.504 37.935 38.460 -0.036 0.000 0.981 927 Y HN 0.111 nan 8.280 nan 0.000 0.507 928 L N -0.233 120.963 121.223 -0.046 0.000 2.083 928 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 928 L C 2.587 179.328 176.870 -0.215 0.000 1.083 928 L CA 1.624 56.376 54.840 -0.146 0.000 0.752 928 L CB -0.561 41.464 42.059 -0.057 0.000 0.899 928 L HN 0.138 nan 8.230 nan 0.000 0.433 929 R N 0.733 121.150 120.500 -0.139 0.000 2.096 929 R HA -0.157 4.183 4.340 -0.002 0.000 0.235 929 R C 2.483 178.687 176.300 -0.160 0.000 1.127 929 R CA 1.646 57.676 56.100 -0.117 0.000 0.968 929 R CB -0.242 30.027 30.300 -0.052 0.000 0.861 929 R HN 0.439 nan 8.270 nan 0.000 0.440 930 S N -0.645 114.927 115.700 -0.214 0.000 2.561 930 S HA 0.039 4.508 4.470 -0.002 0.000 0.225 930 S C 0.886 175.309 174.600 -0.295 0.000 0.977 930 S CA 0.343 58.407 58.200 -0.226 0.000 0.926 930 S CB 0.167 63.237 63.200 -0.216 0.000 0.769 930 S HN 0.138 nan 8.310 nan 0.000 0.533 931 K N 1.042 121.224 120.400 -0.364 0.000 2.399 931 K HA 0.311 4.630 4.320 -0.002 0.000 0.204 931 K C 1.221 177.649 176.600 -0.287 0.000 1.023 931 K CA -0.190 55.879 56.287 -0.363 0.000 1.127 931 K CB 0.011 32.259 32.500 -0.421 0.000 0.856 931 K HN 0.407 nan 8.250 nan 0.000 0.514 932 R N 0.609 120.971 120.500 -0.231 0.000 2.193 932 R HA -0.033 4.306 4.340 -0.002 0.000 0.229 932 R C 0.898 177.131 176.300 -0.111 0.000 1.110 932 R CA 1.036 57.033 56.100 -0.170 0.000 0.988 932 R CB -0.080 30.155 30.300 -0.108 0.000 0.871 932 R HN 0.316 nan 8.270 nan 0.000 0.458 933 N N 0.202 118.810 118.700 -0.153 0.000 2.230 933 N HA 0.014 4.753 4.740 -0.002 0.000 0.202 933 N C -0.553 174.776 175.510 -0.302 0.000 1.119 933 N CA -0.014 52.957 53.050 -0.132 0.000 0.851 933 N CB 0.655 39.085 38.487 -0.094 0.000 0.990 933 N HN 0.136 nan 8.380 nan 0.000 0.497 934 E N 0.892 120.798 120.200 -0.490 0.000 3.786 934 E HA 0.149 4.498 4.350 -0.002 0.000 0.215 934 E C -1.581 174.517 176.600 -0.838 0.000 1.188 934 E CA -0.290 55.379 56.400 -1.219 0.000 1.248 934 E CB 0.564 29.661 29.700 -1.005 0.000 1.260 934 E HN 0.127 nan 8.360 nan 0.000 0.426 935 F N 1.438 121.124 119.950 -0.441 0.000 2.569 935 F HA 0.536 5.062 4.527 -0.002 0.000 0.312 935 F C -1.314 174.579 175.800 0.155 0.000 1.109 935 F CA -1.002 56.946 58.000 -0.088 0.000 0.919 935 F CB 1.368 40.270 39.000 -0.163 0.000 1.211 935 F HN -0.090 nan 8.300 nan 0.000 0.446 936 V N 4.100 123.554 119.914 -0.767 0.000 2.888 936 V HA 0.573 4.692 4.120 -0.002 0.000 0.309 936 V C -2.429 173.024 176.094 -1.068 0.000 1.114 936 V CA -1.647 60.288 62.300 -0.609 0.000 0.940 936 V CB 1.788 33.283 31.823 -0.546 0.000 1.021 936 V HN 0.574 nan 8.190 nan 0.000 0.426 937 P HA -0.036 nan 4.420 nan 0.000 0.218 937 P C -0.157 177.043 177.300 -0.166 0.000 1.148 937 P CA 1.779 64.730 63.100 -0.248 0.000 0.822 937 P CB -0.114 31.627 31.700 0.068 0.000 0.784 938 Y N -3.721 116.422 120.300 -0.262 0.000 2.689 938 Y HA 0.651 5.200 4.550 -0.002 0.000 0.333 938 Y C -0.360 175.349 175.900 -0.318 0.000 1.208 938 Y CA -1.633 56.360 58.100 -0.179 0.000 1.055 938 Y CB 0.527 38.981 38.460 -0.009 0.000 1.304 938 Y HN -0.387 nan 8.280 nan 0.000 0.455 991 A N 2.125 124.913 122.820 -0.054 0.000 2.440 991 A HA 0.774 5.093 4.320 -0.002 0.000 0.251 991 A C -1.803 175.782 177.584 0.002 0.000 1.089 991 A CA -0.858 51.161 52.037 -0.030 0.000 0.779 991 A CB -0.309 18.624 19.000 -0.112 0.000 1.022 991 A HN 0.956 nan 8.150 nan 0.000 0.492 992 P HA 0.230 nan 4.420 nan 0.000 0.287 992 P C -0.067 177.168 177.300 -0.110 0.000 1.294 992 P CA -0.184 62.874 63.100 -0.069 0.000 0.776 992 P CB 1.221 32.856 31.700 -0.109 0.000 0.889 993 E N 1.789 121.991 120.200 0.004 0.000 2.204 993 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 993 E C 0.862 177.395 176.600 -0.113 0.000 0.990 993 E CA 1.443 57.881 56.400 0.064 0.000 0.821 993 E CB -0.128 29.663 29.700 0.152 0.000 0.750 993 E HN 0.624 nan 8.360 nan 0.000 0.477 994 D N 0.855 121.167 120.400 -0.145 0.000 2.384 994 D HA -0.167 4.472 4.640 -0.002 0.000 0.222 994 D C 1.723 177.832 176.300 -0.318 0.000 0.976 994 D CA 0.458 54.361 54.000 -0.162 0.000 0.915 994 D CB -0.301 40.437 40.800 -0.102 0.000 0.896 994 D HN 0.178 nan 8.370 nan 0.000 0.523 995 L N -0.859 120.007 121.223 -0.594 0.000 2.201 995 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 995 L C 0.684 176.907 176.870 -1.078 0.000 1.105 995 L CA 0.913 55.236 54.840 -0.862 0.000 0.775 995 L CB -0.008 41.291 42.059 -1.266 0.000 0.913 995 L HN 0.105 nan 8.230 nan 0.000 0.440 996 Y N -1.286 118.685 120.300 -0.549 0.000 2.720 996 Y HA 0.237 4.786 4.550 -0.002 0.000 0.268 996 Y C 0.515 176.174 175.900 -0.401 0.000 1.142 996 Y CA -1.082 56.422 58.100 -0.994 0.000 1.193 996 Y CB -0.494 37.541 38.460 -0.708 0.000 1.176 996 Y HN -0.096 nan 8.280 nan 0.000 0.542 997 K N 2.145 122.491 120.400 -0.091 0.000 2.491 997 K HA -0.103 4.216 4.320 -0.002 0.000 0.279 997 K C -0.122 176.624 176.600 0.243 0.000 1.026 997 K CA 0.905 57.242 56.287 0.083 0.000 1.070 997 K CB 0.083 32.613 32.500 0.050 0.000 0.887 997 K HN 0.426 nan 8.250 nan 0.000 0.481 998 D N 1.744 122.267 120.400 0.205 0.000 3.076 998 D HA -0.217 4.422 4.640 -0.002 0.000 0.218 998 D C -0.451 175.968 176.300 0.200 0.000 1.156 998 D CA 1.017 55.128 54.000 0.184 0.000 0.921 998 D CB -1.162 39.727 40.800 0.148 0.000 1.113 998 D HN 0.281 nan 8.370 nan 0.000 0.418 999 F N 0.283 120.199 119.950 -0.057 0.000 2.406 999 F HA 0.381 4.907 4.527 -0.002 0.000 0.327 999 F C 1.404 176.995 175.800 -0.347 0.000 1.153 999 F CA -0.419 57.499 58.000 -0.137 0.000 1.218 999 F CB 0.495 39.442 39.000 -0.088 0.000 1.215 999 F HN -0.202 nan 8.300 nan 0.000 0.570 1000 L N 1.190 122.256 121.223 -0.262 0.000 2.399 1000 L HA 0.540 4.879 4.340 -0.002 0.000 0.266 1000 L C 0.239 176.852 176.870 -0.429 0.000 1.114 1000 L CA -0.349 54.204 54.840 -0.477 0.000 0.804 1000 L CB 1.517 43.486 42.059 -0.149 0.000 1.146 1000 L HN 0.797 nan 8.230 nan 0.000 0.451 1001 T N -2.194 112.209 114.554 -0.252 0.000 2.812 1001 T HA 0.356 4.705 4.350 -0.002 0.000 0.294 1001 T C 0.875 175.617 174.700 0.070 0.000 1.159 1001 T CA -0.890 61.071 62.100 -0.232 0.000 1.008 1001 T CB 0.913 69.767 68.868 -0.023 0.000 1.289 1001 T HN 0.387 nan 8.240 nan 0.000 0.514 1002 L N 0.350 121.645 121.223 0.121 0.000 2.079 1002 L HA -0.078 4.261 4.340 -0.002 0.000 0.210 1002 L C 2.904 179.867 176.870 0.155 0.000 1.081 1002 L CA 2.139 57.128 54.840 0.250 0.000 0.752 1002 L CB -0.486 41.734 42.059 0.270 0.000 0.896 1002 L HN 0.928 nan 8.230 nan 0.000 0.433 1003 E N -0.436 119.819 120.200 0.093 0.000 2.077 1003 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 1003 E C 2.021 178.546 176.600 -0.124 0.000 0.989 1003 E CA 1.521 57.914 56.400 -0.012 0.000 0.800 1003 E CB 0.006 29.671 29.700 -0.059 0.000 0.746 1003 E HN 0.520 nan 8.360 nan 0.000 0.452 1004 H N 0.374 119.322 119.070 -0.202 0.000 2.293 1004 H HA -0.096 4.459 4.556 -0.002 0.000 0.300 1004 H C 2.134 177.030 175.328 -0.719 0.000 1.082 1004 H CA 1.862 57.617 56.048 -0.490 0.000 1.308 1004 H CB -0.209 29.317 29.762 -0.393 0.000 1.375 1004 H HN 0.153 nan 8.280 nan 0.000 0.495 1005 L N -0.177 120.902 121.223 -0.240 0.000 2.042 1005 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 1005 L C 2.219 179.020 176.870 -0.114 0.000 1.076 1005 L CA 1.298 55.954 54.840 -0.308 0.000 0.749 1005 L CB -0.481 41.286 42.059 -0.488 0.000 0.893 1005 L HN 0.293 nan 8.230 nan 0.000 0.432 1006 I N -0.992 119.644 120.570 0.109 0.000 2.315 1006 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 1006 I C 2.846 179.063 176.117 0.166 0.000 1.117 1006 I CA 0.849 62.301 61.300 0.253 0.000 1.404 1006 I CB -0.372 37.731 38.000 0.172 0.000 1.071 1006 I HN 0.421 nan 8.210 nan 0.000 0.419 1007 C N 0.609 119.921 119.300 0.020 0.000 2.432 1007 C HA -0.223 4.236 4.460 -0.002 0.000 0.277 1007 C C 2.897 178.006 174.990 0.199 0.000 1.249 1007 C CA 0.818 59.877 59.018 0.069 0.000 1.725 1007 C CB -0.922 26.750 27.740 -0.113 0.000 2.028 1007 C HN 0.460 nan 8.230 nan 0.000 0.477 1008 Y N 1.615 121.994 120.300 0.131 0.000 2.224 1008 Y HA -0.102 4.447 4.550 -0.002 0.000 0.289 1008 Y C 2.902 178.903 175.900 0.167 0.000 1.146 1008 Y CA 1.633 59.797 58.100 0.106 0.000 1.182 1008 Y CB -1.262 37.225 38.460 0.045 0.000 0.983 1008 Y HN 0.346 nan 8.280 nan 0.000 0.524 1009 S N -0.149 115.770 115.700 0.364 0.000 2.368 1009 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 1009 S C 1.857 176.756 174.600 0.499 0.000 1.029 1009 S CA 1.085 59.532 58.200 0.412 0.000 0.988 1009 S CB -0.756 62.702 63.200 0.429 0.000 0.838 1009 S HN 0.439 nan 8.310 nan 0.000 0.462 1010 F N 2.594 122.694 119.950 0.251 0.000 2.134 1010 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 1010 F C 2.318 178.222 175.800 0.174 0.000 1.097 1010 F CA 1.472 59.586 58.000 0.190 0.000 1.264 1010 F CB -0.738 38.333 39.000 0.117 0.000 1.001 1010 F HN 0.183 nan 8.300 nan 0.000 0.479 1011 Q N -0.339 119.531 119.800 0.116 0.000 2.050 1011 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 1011 Q C 2.339 178.340 176.000 0.002 0.000 0.980 1011 Q CA 2.042 57.829 55.803 -0.026 0.000 0.840 1011 Q CB -0.564 28.233 28.738 0.099 0.000 0.898 1011 Q HN 0.340 nan 8.270 nan 0.000 0.424 1012 V N 1.066 121.062 119.914 0.137 0.000 2.332 1012 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 1012 V C 2.278 178.398 176.094 0.044 0.000 1.055 1012 V CA 1.822 64.212 62.300 0.151 0.000 1.038 1012 V CB -1.017 31.006 31.823 0.333 0.000 0.651 1012 V HN 0.405 nan 8.190 nan 0.000 0.450 1013 A N -0.402 122.465 122.820 0.077 0.000 1.902 1013 A HA -0.238 4.082 4.320 -0.002 0.000 0.217 1013 A C 2.317 179.765 177.584 -0.226 0.000 1.181 1013 A CA 1.930 53.856 52.037 -0.184 0.000 0.623 1013 A CB -0.414 18.573 19.000 -0.023 0.000 0.818 1013 A HN 0.541 nan 8.150 nan 0.000 0.443 1014 K N -0.895 119.367 120.400 -0.230 0.000 2.057 1014 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 1014 K C 2.167 178.575 176.600 -0.320 0.000 1.050 1014 K CA 1.024 57.165 56.287 -0.242 0.000 0.935 1014 K CB -0.438 31.897 32.500 -0.275 0.000 0.715 1014 K HN 0.472 nan 8.250 nan 0.000 0.439 1015 G N 1.293 109.905 108.800 -0.314 0.000 2.418 1015 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 1015 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 1015 G C 1.454 176.157 174.900 -0.328 0.000 1.158 1015 G CA 0.614 45.471 45.100 -0.405 0.000 0.771 1015 G HN 0.075 nan 8.290 nan 0.000 0.545 1016 M N 0.495 119.838 119.600 -0.428 0.000 2.254 1016 M HA 0.053 4.532 4.480 -0.002 0.000 0.265 1016 M C 2.218 178.152 176.300 -0.610 0.000 1.066 1016 M CA 0.874 55.750 55.300 -0.708 0.000 1.123 1016 M CB -0.874 30.820 32.600 -1.510 0.000 1.388 1016 M HN 0.498 nan 8.290 nan 0.000 0.425 1017 E N -0.150 119.815 120.200 -0.392 0.000 2.110 1017 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 1017 E C 1.974 178.521 176.600 -0.089 0.000 0.988 1017 E CA 1.119 57.445 56.400 -0.122 0.000 0.804 1017 E CB -0.184 29.492 29.700 -0.040 0.000 0.745 1017 E HN 0.373 nan 8.360 nan 0.000 0.458 1018 F N 1.154 120.916 119.950 -0.314 0.000 2.134 1018 F HA -0.130 4.396 4.527 -0.002 0.000 0.299 1018 F C 1.846 177.525 175.800 -0.201 0.000 1.097 1018 F CA 1.376 59.201 58.000 -0.292 0.000 1.264 1018 F CB -0.091 38.568 39.000 -0.569 0.000 1.001 1018 F HN 0.000 nan 8.300 nan 0.000 0.479 1019 L N -0.286 120.845 121.223 -0.153 0.000 2.072 1019 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 1019 L C 2.759 179.540 176.870 -0.148 0.000 1.079 1019 L CA 1.000 55.735 54.840 -0.175 0.000 0.752 1019 L CB -1.149 40.875 42.059 -0.059 0.000 0.906 1019 L HN 0.208 nan 8.230 nan 0.000 0.436 1020 A N -0.693 122.068 122.820 -0.099 0.000 1.969 1020 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 1020 A C 2.449 180.013 177.584 -0.033 0.000 1.169 1020 A CA 1.674 53.715 52.037 0.007 0.000 0.635 1020 A CB -0.467 18.629 19.000 0.159 0.000 0.810 1020 A HN 0.345 nan 8.150 nan 0.000 0.445 1021 S N -0.504 115.137 115.700 -0.099 0.000 2.442 1021 S HA -0.091 4.378 4.470 -0.002 0.000 0.236 1021 S C 1.566 176.079 174.600 -0.145 0.000 1.007 1021 S CA 1.121 59.254 58.200 -0.112 0.000 0.965 1021 S CB -0.180 62.931 63.200 -0.149 0.000 0.773 1021 S HN 0.623 nan 8.310 nan 0.000 0.504 1022 R N 0.370 120.752 120.500 -0.196 0.000 2.507 1022 R HA 0.276 4.615 4.340 -0.002 0.000 0.298 1022 R C 0.112 176.369 176.300 -0.072 0.000 0.999 1022 R CA -0.071 55.926 56.100 -0.171 0.000 1.082 1022 R CB 0.149 30.270 30.300 -0.297 0.000 1.246 1022 R HN 0.174 nan 8.270 nan 0.000 0.553 1023 K N -1.120 119.255 120.400 -0.041 0.000 3.500 1023 K HA -0.188 4.131 4.320 -0.002 0.000 0.313 1023 K C -0.403 176.203 176.600 0.011 0.000 1.338 1023 K CA 0.700 56.988 56.287 0.001 0.000 0.963 1023 K CB -2.307 30.199 32.500 0.010 0.000 1.267 1023 K HN 0.254 nan 8.250 nan 0.000 0.448 1024 C N 1.223 120.517 119.300 -0.009 0.000 2.601 1024 C HA 0.405 4.864 4.460 -0.002 0.000 0.409 1024 C C 0.950 175.969 174.990 0.049 0.000 1.293 1024 C CA -0.444 58.576 59.018 0.004 0.000 2.101 1024 C CB -0.428 27.296 27.740 -0.026 0.000 2.639 1024 C HN 0.213 nan 8.230 nan 0.000 0.592 1025 I N 3.712 124.320 120.570 0.063 0.000 2.411 1025 I HA 0.177 4.346 4.170 -0.002 0.000 0.284 1025 I C 1.283 177.477 176.117 0.128 0.000 1.012 1025 I CA -0.346 61.032 61.300 0.131 0.000 1.119 1025 I CB 0.853 38.937 38.000 0.140 0.000 1.261 1025 I HN 0.786 nan 8.210 nan 0.000 0.448 1026 H N 6.942 126.072 119.070 0.100 0.000 2.321 1026 H HA -0.061 4.494 4.556 -0.002 0.000 0.300 1026 H C 1.172 176.561 175.328 0.101 0.000 1.087 1026 H CA 2.234 58.333 56.048 0.084 0.000 1.319 1026 H CB 0.439 30.258 29.762 0.094 0.000 1.379 1026 H HN 0.649 nan 8.280 nan 0.000 0.501 1027 R N -1.137 119.596 120.500 0.388 0.000 3.590 1027 R HA -0.187 4.152 4.340 -0.002 0.000 0.463 1027 R C -0.279 176.266 176.300 0.408 0.000 0.657 1027 R CA 1.385 57.712 56.100 0.378 0.000 1.512 1027 R CB -1.431 28.930 30.300 0.100 0.000 2.154 1027 R HN 0.368 nan 8.270 nan 0.000 0.409 1028 D N 0.200 120.921 120.400 0.535 0.000 2.992 1028 D HA 0.159 4.798 4.640 -0.002 0.000 0.372 1028 D C -1.217 175.139 176.300 0.094 0.000 1.374 1028 D CA -0.421 53.768 54.000 0.315 0.000 0.769 1028 D CB 0.429 41.372 40.800 0.239 0.000 1.215 1028 D HN 0.032 nan 8.370 nan 0.000 0.473 1029 L N 1.660 122.886 121.223 0.005 0.000 2.433 1029 L HA 0.661 5.000 4.340 -0.002 0.000 0.275 1029 L C -0.369 176.490 176.870 -0.019 0.000 1.128 1029 L CA 0.290 55.024 54.840 -0.176 0.000 0.875 1029 L CB 0.172 42.253 42.059 0.036 0.000 1.171 1029 L HN 0.258 nan 8.230 nan 0.000 0.463 1030 A N 3.920 126.670 122.820 -0.116 0.000 2.586 1030 A HA 0.725 5.045 4.320 -0.002 0.000 0.290 1030 A C 0.560 178.152 177.584 0.013 0.000 1.086 1030 A CA -0.125 51.843 52.037 -0.115 0.000 0.665 1030 A CB 0.333 18.811 19.000 -0.870 0.000 1.279 1030 A HN 0.915 nan 8.150 nan 0.000 0.423 1031 A N 0.338 123.245 122.820 0.144 0.000 1.940 1031 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 1031 A C 1.926 179.542 177.584 0.052 0.000 1.176 1031 A CA 2.043 54.151 52.037 0.119 0.000 0.631 1031 A CB -0.682 18.427 19.000 0.183 0.000 0.814 1031 A HN 1.022 nan 8.150 nan 0.000 0.446 1032 R N -0.931 119.568 120.500 -0.001 0.000 2.241 1032 R HA -0.023 4.316 4.340 -0.002 0.000 0.224 1032 R C 0.380 176.714 176.300 0.058 0.000 1.101 1032 R CA 1.479 57.564 56.100 -0.025 0.000 0.995 1032 R CB -0.432 29.798 30.300 -0.116 0.000 0.870 1032 R HN 0.308 nan 8.270 nan 0.000 0.463 1033 N N 0.478 119.217 118.700 0.065 0.000 2.273 1033 N HA 0.179 4.918 4.740 -0.002 0.000 0.231 1033 N C -0.835 174.736 175.510 0.101 0.000 1.134 1033 N CA 0.072 53.219 53.050 0.162 0.000 0.856 1033 N CB 0.629 39.188 38.487 0.119 0.000 1.068 1033 N HN 0.118 nan 8.380 nan 0.000 0.510 1034 I N 1.545 122.159 120.570 0.074 0.000 2.433 1034 I HA 0.394 4.563 4.170 -0.002 0.000 0.292 1034 I C 0.074 176.202 176.117 0.020 0.000 1.001 1034 I CA -0.599 60.718 61.300 0.028 0.000 1.119 1034 I CB 1.724 39.729 38.000 0.008 0.000 1.289 1034 I HN -0.234 nan 8.210 nan 0.000 0.438 1035 L N 5.736 126.949 121.223 -0.017 0.000 2.334 1035 L HA 0.554 4.893 4.340 -0.002 0.000 0.273 1035 L C -0.717 176.089 176.870 -0.107 0.000 1.013 1035 L CA -1.030 53.785 54.840 -0.041 0.000 0.816 1035 L CB 2.377 44.407 42.059 -0.049 0.000 1.278 1035 L HN 0.310 nan 8.230 nan 0.000 0.431 1036 L N 1.511 122.657 121.223 -0.128 0.000 2.305 1036 L HA 0.550 4.889 4.340 -0.002 0.000 0.284 1036 L C -0.078 176.790 176.870 -0.003 0.000 1.013 1036 L CA 0.525 55.260 54.840 -0.176 0.000 0.819 1036 L CB 1.618 43.428 42.059 -0.415 0.000 1.227 1036 L HN 0.648 nan 8.230 nan 0.000 0.417 1037 S N 2.651 118.359 115.700 0.013 0.000 2.713 1037 S HA 0.558 5.027 4.470 -0.002 0.000 0.296 1037 S C -0.286 174.446 174.600 0.220 0.000 1.114 1037 S CA -0.661 57.598 58.200 0.098 0.000 0.997 1037 S CB 0.635 63.846 63.200 0.017 0.000 1.249 1037 S HN 0.690 nan 8.310 nan 0.000 0.534 1038 E N 0.961 121.281 120.200 0.200 0.000 2.438 1038 E HA 0.098 4.447 4.350 -0.002 0.000 0.261 1038 E C -0.179 176.487 176.600 0.111 0.000 1.103 1038 E CA 0.167 56.697 56.400 0.218 0.000 0.959 1038 E CB 0.052 29.838 29.700 0.144 0.000 0.958 1038 E HN 0.585 nan 8.360 nan 0.000 0.447 1039 K N 0.858 121.313 120.400 0.092 0.000 3.012 1039 K HA -0.282 4.037 4.320 -0.002 0.000 0.259 1039 K C -0.579 176.049 176.600 0.048 0.000 0.989 1039 K CA 1.044 57.364 56.287 0.057 0.000 0.728 1039 K CB -1.883 30.647 32.500 0.050 0.000 1.260 1039 K HN 0.750 nan 8.250 nan 0.000 0.480 1040 N N -2.287 116.432 118.700 0.031 0.000 2.735 1040 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 1040 N C -0.915 174.678 175.510 0.139 0.000 1.083 1040 N CA 0.839 53.957 53.050 0.113 0.000 0.703 1040 N CB -0.536 38.060 38.487 0.183 0.000 1.005 1040 N HN 0.139 nan 8.380 nan 0.000 0.550 1041 V N 0.919 120.864 119.914 0.052 0.000 2.407 1041 V HA 0.523 4.642 4.120 -0.002 0.000 0.278 1041 V C 0.656 176.743 176.094 -0.011 0.000 1.037 1041 V CA -0.765 61.560 62.300 0.042 0.000 0.900 1041 V CB 1.505 33.341 31.823 0.022 0.000 0.983 1041 V HN 0.131 nan 8.190 nan 0.000 0.459 1042 V N 2.931 122.842 119.914 -0.005 0.000 2.630 1042 V HA 0.745 4.864 4.120 -0.002 0.000 0.305 1042 V C -0.501 175.575 176.094 -0.031 0.000 1.046 1042 V CA -0.955 61.307 62.300 -0.064 0.000 0.934 1042 V CB 1.623 33.387 31.823 -0.099 0.000 1.003 1042 V HN 0.845 nan 8.190 nan 0.000 0.451 1043 K N 3.746 124.120 120.400 -0.043 0.000 2.427 1043 K HA 0.650 4.969 4.320 -0.002 0.000 0.252 1043 K C -1.216 175.371 176.600 -0.021 0.000 0.931 1043 K CA -0.672 55.597 56.287 -0.030 0.000 0.793 1043 K CB 2.783 35.258 32.500 -0.041 0.000 1.211 1043 K HN 0.670 nan 8.250 nan 0.000 0.426 1044 I N 3.215 123.781 120.570 -0.008 0.000 2.416 1044 I HA 0.107 4.277 4.170 -0.002 0.000 0.288 1044 I C 0.583 176.716 176.117 0.026 0.000 1.051 1044 I CA -0.281 61.030 61.300 0.018 0.000 1.375 1044 I CB 0.215 38.233 38.000 0.029 0.000 1.407 1044 I HN 0.758 nan 8.210 nan 0.000 0.516 1045 C N 3.447 122.771 119.300 0.041 0.000 3.256 1045 C HA 0.761 5.220 4.460 -0.002 0.000 0.361 1045 C C -0.936 174.096 174.990 0.071 0.000 1.665 1045 C CA -0.586 58.413 59.018 -0.032 0.000 1.445 1045 C CB 1.984 29.601 27.740 -0.205 0.000 2.144 1045 C HN 0.770 nan 8.230 nan 0.000 0.448 1046 D N -0.770 119.573 120.400 -0.096 0.000 2.354 1046 D HA 0.374 5.013 4.640 -0.002 0.000 0.230 1046 D C -0.293 175.943 176.300 -0.106 0.000 1.361 1046 D CA -0.500 53.492 54.000 -0.013 0.000 0.992 1046 D CB 0.530 41.262 40.800 -0.114 0.000 1.409 1046 D HN 0.465 nan 8.370 nan 0.000 0.573 1047 F N 1.442 121.395 119.950 0.006 0.000 2.407 1047 F HA 0.182 4.708 4.527 -0.002 0.000 0.299 1047 F C 2.155 177.943 175.800 -0.020 0.000 1.097 1047 F CA 0.768 58.763 58.000 -0.009 0.000 1.422 1047 F CB -0.075 38.920 39.000 -0.008 0.000 1.067 1047 F HN 0.389 nan 8.300 nan 0.000 0.539 1069 L N 0.528 121.880 121.223 0.216 0.000 2.081 1069 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 1069 L C 2.106 179.079 176.870 0.172 0.000 1.080 1069 L CA 1.499 56.417 54.840 0.131 0.000 0.754 1069 L CB -0.219 41.838 42.059 -0.003 0.000 0.893 1069 L HN 0.164 nan 8.230 nan 0.000 0.433 1070 K N -1.182 119.299 120.400 0.135 0.000 2.442 1070 K HA -0.147 4.172 4.320 -0.002 0.000 0.198 1070 K C 1.401 178.031 176.600 0.050 0.000 1.042 1070 K CA 0.833 57.108 56.287 -0.020 0.000 0.958 1070 K CB 0.021 32.301 32.500 -0.367 0.000 0.766 1070 K HN 0.476 nan 8.250 nan 0.000 0.474 1071 W N 0.308 121.766 121.300 0.263 0.000 3.127 1071 W HA 0.265 4.924 4.660 -0.001 0.000 0.344 1071 W C 0.058 176.774 176.519 0.328 0.000 1.151 1071 W CA -0.443 57.105 57.345 0.339 0.000 1.765 1071 W CB 0.249 29.871 29.460 0.270 0.000 1.085 1071 W HN -0.044 nan 8.180 nan 0.000 0.596 1072 M N 0.769 120.576 119.600 0.345 0.000 2.144 1072 M HA 0.395 4.874 4.480 -0.002 0.000 0.356 1072 M C 0.639 176.713 176.300 -0.377 0.000 1.217 1072 M CA -0.222 55.111 55.300 0.055 0.000 1.087 1072 M CB 1.336 33.940 32.600 0.006 0.000 1.609 1072 M HN -0.248 nan 8.290 nan 0.000 0.467 1073 A N 4.980 127.438 122.820 -0.603 0.000 2.466 1073 A HA 0.265 4.584 4.320 -0.002 0.000 0.238 1073 A C -1.799 175.332 177.584 -0.756 0.000 1.074 1073 A CA -1.124 50.202 52.037 -1.184 0.000 0.774 1073 A CB -0.401 18.284 19.000 -0.524 0.000 1.015 1073 A HN 0.635 nan 8.150 nan 0.000 0.498 1074 P HA -0.220 nan 4.420 nan 0.000 0.216 1074 P C 1.339 178.601 177.300 -0.064 0.000 1.153 1074 P CA 1.754 64.678 63.100 -0.293 0.000 0.858 1074 P CB 0.100 31.633 31.700 -0.277 0.000 0.789 1075 E N -0.971 119.144 120.200 -0.143 0.000 2.208 1075 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 1075 E C 1.373 177.909 176.600 -0.107 0.000 0.988 1075 E CA 1.524 57.886 56.400 -0.065 0.000 0.828 1075 E CB -1.655 28.010 29.700 -0.059 0.000 0.763 1075 E HN 0.181 nan 8.360 nan 0.000 0.478 1076 T N 1.966 116.384 114.554 -0.228 0.000 2.812 1076 T HA 0.028 4.377 4.350 -0.002 0.000 0.264 1076 T C 2.157 176.703 174.700 -0.256 0.000 1.042 1076 T CA 1.165 63.052 62.100 -0.356 0.000 1.140 1076 T CB -0.164 68.389 68.868 -0.525 0.000 0.870 1076 T HN 0.112 nan 8.240 nan 0.000 0.445 1077 I N 0.021 120.452 120.570 -0.231 0.000 2.142 1077 I HA -0.120 4.049 4.170 -0.002 0.000 0.240 1077 I C 1.941 177.853 176.117 -0.341 0.000 1.078 1077 I CA 1.631 62.749 61.300 -0.303 0.000 1.343 1077 I CB -0.288 37.450 38.000 -0.437 0.000 1.046 1077 I HN 0.174 nan 8.210 nan 0.000 0.405 1078 F N 0.163 120.043 119.950 -0.117 0.000 2.335 1078 F HA -0.068 4.458 4.527 -0.002 0.000 0.296 1078 F C 1.631 177.394 175.800 -0.062 0.000 1.091 1078 F CA 0.819 58.769 58.000 -0.083 0.000 1.399 1078 F CB -0.053 38.892 39.000 -0.092 0.000 1.067 1078 F HN 0.057 nan 8.300 nan 0.000 0.520 1079 D N -0.636 119.820 120.400 0.092 0.000 2.469 1079 D HA 0.132 4.771 4.640 -0.002 0.000 0.213 1079 D C 0.383 176.697 176.300 0.023 0.000 1.135 1079 D CA 0.018 54.048 54.000 0.050 0.000 0.834 1079 D CB 0.165 40.987 40.800 0.037 0.000 1.009 1079 D HN 0.041 nan 8.370 nan 0.000 0.507 1080 R N 0.124 120.617 120.500 -0.011 0.000 3.627 1080 R HA -0.138 4.201 4.340 -0.002 0.000 0.281 1080 R C -0.613 175.724 176.300 0.062 0.000 1.140 1080 R CA 0.176 56.291 56.100 0.026 0.000 0.761 1080 R CB -1.968 28.387 30.300 0.091 0.000 1.181 1080 R HN 0.030 nan 8.270 nan 0.000 0.472 1081 V N 1.499 121.388 119.914 -0.042 0.000 2.383 1081 V HA 0.280 4.399 4.120 -0.002 0.000 0.275 1081 V C -0.141 175.912 176.094 -0.069 0.000 1.036 1081 V CA -0.210 62.099 62.300 0.016 0.000 0.889 1081 V CB 0.929 32.755 31.823 0.006 0.000 0.985 1081 V HN 0.063 nan 8.190 nan 0.000 0.459 1082 Y N 3.345 123.673 120.300 0.047 0.000 2.328 1082 Y HA 0.650 5.199 4.550 -0.001 0.000 0.337 1082 Y C 0.642 176.586 175.900 0.073 0.000 0.966 1082 Y CA -0.483 57.657 58.100 0.068 0.000 1.136 1082 Y CB 2.119 40.619 38.460 0.068 0.000 1.170 1082 Y HN 0.776 nan 8.280 nan 0.000 0.470 1083 T N -1.394 113.283 114.554 0.204 0.000 2.778 1083 T HA 0.463 4.812 4.350 -0.002 0.000 0.293 1083 T C 0.721 175.533 174.700 0.188 0.000 1.144 1083 T CA -0.764 61.434 62.100 0.164 0.000 1.010 1083 T CB 0.736 69.669 68.868 0.109 0.000 1.325 1083 T HN 0.470 nan 8.240 nan 0.000 0.515 1084 I N 0.647 121.316 120.570 0.165 0.000 2.361 1084 I HA -0.178 3.991 4.170 -0.002 0.000 0.251 1084 I C 2.560 178.781 176.117 0.173 0.000 1.133 1084 I CA 1.330 62.756 61.300 0.211 0.000 1.413 1084 I CB -0.322 37.784 38.000 0.176 0.000 1.073 1084 I HN 0.621 nan 8.210 nan 0.000 0.424 1085 Q N 0.367 120.232 119.800 0.109 0.000 2.167 1085 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 1085 Q C 2.382 178.482 176.000 0.167 0.000 0.970 1085 Q CA 1.770 57.622 55.803 0.081 0.000 0.855 1085 Q CB -0.340 28.435 28.738 0.061 0.000 0.911 1085 Q HN 0.585 nan 8.270 nan 0.000 0.438 1086 S N -0.225 115.585 115.700 0.182 0.000 2.436 1086 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 1086 S C 1.200 176.003 174.600 0.338 0.000 1.014 1086 S CA 0.911 59.239 58.200 0.213 0.000 0.950 1086 S CB -0.058 63.190 63.200 0.080 0.000 0.784 1086 S HN 0.160 nan 8.310 nan 0.000 0.504 1087 D N 1.637 122.246 120.400 0.350 0.000 2.178 1087 D HA 0.024 4.664 4.640 -0.002 0.000 0.202 1087 D C 1.983 178.605 176.300 0.536 0.000 0.974 1087 D CA 0.609 54.889 54.000 0.467 0.000 0.841 1087 D CB -0.326 40.782 40.800 0.514 0.000 0.953 1087 D HN 0.303 nan 8.370 nan 0.000 0.478 1088 V N 0.722 120.806 119.914 0.283 0.000 2.358 1088 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 1088 V C 2.154 178.463 176.094 0.358 0.000 1.047 1088 V CA 1.160 63.499 62.300 0.067 0.000 1.035 1088 V CB -0.449 31.215 31.823 -0.265 0.000 0.658 1088 V HN 0.408 nan 8.190 nan 0.000 0.452 1089 W N 1.237 122.691 121.300 0.257 0.000 2.335 1089 W HA -0.217 4.442 4.660 -0.002 0.000 0.311 1089 W C 2.517 179.337 176.519 0.501 0.000 1.213 1089 W CA 2.178 59.757 57.345 0.390 0.000 1.274 1089 W CB -0.666 28.994 29.460 0.332 0.000 1.148 1089 W HN 0.322 nan 8.180 nan 0.000 0.498 1090 S N 0.777 116.964 115.700 0.812 0.000 2.370 1090 S HA -0.256 4.213 4.470 -0.002 0.000 0.226 1090 S C 1.580 176.558 174.600 0.630 0.000 1.033 1090 S CA 1.727 60.372 58.200 0.741 0.000 1.011 1090 S CB -1.099 62.468 63.200 0.612 0.000 0.852 1090 S HN 0.338 nan 8.310 nan 0.000 0.457 1091 F N 2.520 122.730 119.950 0.433 0.000 2.161 1091 F HA -0.040 4.486 4.527 -0.002 0.000 0.300 1091 F C 2.238 178.201 175.800 0.273 0.000 1.089 1091 F CA 1.202 59.420 58.000 0.362 0.000 1.282 1091 F CB -0.908 38.348 39.000 0.427 0.000 1.010 1091 F HN 0.219 nan 8.300 nan 0.000 0.485 1092 G N -0.220 108.711 108.800 0.218 0.000 2.422 1092 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 1092 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 1092 G C 1.697 176.714 174.900 0.195 0.000 1.146 1092 G CA 1.198 46.191 45.100 -0.178 0.000 0.769 1092 G HN 0.347 nan 8.290 nan 0.000 0.547 1093 V N 0.706 120.952 119.914 0.552 0.000 2.453 1093 V HA -0.081 4.038 4.120 -0.002 0.000 0.247 1093 V C 2.619 178.967 176.094 0.423 0.000 1.048 1093 V CA 1.438 64.043 62.300 0.508 0.000 1.049 1093 V CB -0.358 31.634 31.823 0.282 0.000 0.672 1093 V HN 0.372 nan 8.190 nan 0.000 0.457 1094 L N -0.052 121.378 121.223 0.346 0.000 2.046 1094 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 1094 L C 2.197 179.140 176.870 0.120 0.000 1.077 1094 L CA 1.887 56.871 54.840 0.241 0.000 0.747 1094 L CB -0.590 41.529 42.059 0.099 0.000 0.896 1094 L HN 0.194 nan 8.230 nan 0.000 0.432 1095 L N -1.903 119.296 121.223 -0.039 0.000 2.012 1095 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 1095 L C 2.457 179.523 176.870 0.325 0.000 1.073 1095 L CA 1.971 56.856 54.840 0.075 0.000 0.748 1095 L CB -0.858 41.164 42.059 -0.063 0.000 0.891 1095 L HN 0.518 nan 8.230 nan 0.000 0.431 1096 W N 1.353 122.759 121.300 0.176 0.000 2.338 1096 W HA -0.214 4.445 4.660 -0.002 0.000 0.304 1096 W C 2.465 179.091 176.519 0.179 0.000 1.212 1096 W CA 1.777 59.255 57.345 0.222 0.000 1.264 1096 W CB 0.011 29.628 29.460 0.262 0.000 1.142 1096 W HN 0.107 nan 8.180 nan 0.000 0.512 1097 E N 0.002 120.473 120.200 0.451 0.000 2.058 1097 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 1097 E C 2.107 178.738 176.600 0.052 0.000 0.997 1097 E CA 1.919 58.496 56.400 0.294 0.000 0.801 1097 E CB -0.521 29.396 29.700 0.362 0.000 0.746 1097 E HN 0.369 nan 8.360 nan 0.000 0.450 1098 I N 0.113 120.705 120.570 0.038 0.000 2.179 1098 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 1098 I C 1.529 177.438 176.117 -0.346 0.000 1.088 1098 I CA 1.110 62.327 61.300 -0.139 0.000 1.357 1098 I CB -0.121 37.778 38.000 -0.168 0.000 1.051 1098 I HN 0.032 nan 8.210 nan 0.000 0.409 1099 F N 0.485 120.376 119.950 -0.099 0.000 2.725 1099 F HA -0.015 4.511 4.527 -0.001 0.000 0.303 1099 F C 1.955 177.624 175.800 -0.219 0.000 1.167 1099 F CA 0.319 58.238 58.000 -0.135 0.000 1.403 1099 F CB -0.313 38.627 39.000 -0.099 0.000 1.077 1099 F HN 0.087 nan 8.300 nan 0.000 0.537 1100 S N -1.362 114.188 115.700 -0.250 0.000 2.701 1100 S HA 0.215 4.684 4.470 -0.002 0.000 0.242 1100 S C 0.488 174.993 174.600 -0.158 0.000 1.025 1100 S CA -0.246 57.769 58.200 -0.308 0.000 1.016 1100 S CB -0.325 62.344 63.200 -0.884 0.000 0.977 1100 S HN 0.220 nan 8.310 nan 0.000 0.546 1101 L N 1.360 122.421 121.223 -0.269 0.000 3.632 1101 L HA -0.211 4.128 4.340 -0.002 0.000 0.510 1101 L C 1.105 177.883 176.870 -0.153 0.000 1.299 1101 L CA 0.371 55.019 54.840 -0.320 0.000 0.829 1101 L CB -1.978 39.747 42.059 -0.557 0.000 1.559 1101 L HN 0.830 nan 8.230 nan 0.000 0.857 1102 G N -1.128 107.628 108.800 -0.072 0.000 2.147 1102 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.244 1102 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.244 1102 G C 0.500 175.445 174.900 0.074 0.000 1.005 1102 G CA 0.393 45.504 45.100 0.019 0.000 0.713 1102 G HN 1.351 nan 8.290 nan 0.000 0.515 1103 A N -0.372 122.493 122.820 0.075 0.000 2.296 1103 A HA 0.785 5.104 4.320 -0.002 0.000 0.264 1103 A C 0.961 178.747 177.584 0.337 0.000 1.097 1103 A CA 0.896 53.034 52.037 0.170 0.000 0.811 1103 A CB 0.754 19.835 19.000 0.134 0.000 1.072 1103 A HN 1.545 nan 8.150 nan 0.000 0.495 1104 S N 0.621 116.495 115.700 0.290 0.000 2.537 1104 S HA 0.516 4.985 4.470 -0.002 0.000 0.275 1104 S C -2.488 172.189 174.600 0.129 0.000 1.272 1104 S CA -1.392 56.941 58.200 0.222 0.000 1.050 1104 S CB 0.143 63.426 63.200 0.138 0.000 0.961 1104 S HN 0.459 nan 8.310 nan 0.000 0.496 1105 P HA 0.149 nan 4.420 nan 0.000 0.269 1105 P C -1.016 175.971 177.300 -0.521 0.000 1.209 1105 P CA 0.193 62.854 63.100 -0.733 0.000 0.776 1105 P CB -0.072 31.136 31.700 -0.820 0.000 0.876 1106 Y N -0.422 119.480 120.300 -0.663 0.000 3.001 1106 Y HA -0.164 4.385 4.550 -0.002 0.000 0.187 1106 Y C -1.545 174.235 175.900 -0.199 0.000 1.462 1106 Y CA -0.434 57.454 58.100 -0.353 0.000 0.936 1106 Y CB -2.366 35.952 38.460 -0.236 0.000 1.337 1106 Y HN 0.377 nan 8.280 nan 0.000 0.428 1107 P HA 0.201 nan 4.420 nan 0.000 0.267 1107 P C 1.153 178.476 177.300 0.038 0.000 1.209 1107 P CA 1.502 64.622 63.100 0.033 0.000 0.763 1107 P CB 1.328 33.087 31.700 0.099 0.000 0.816 1108 G N 1.826 110.643 108.800 0.027 0.000 2.162 1108 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 1108 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 1108 G C -0.038 174.872 174.900 0.018 0.000 0.976 1108 G CA -0.017 45.096 45.100 0.022 0.000 0.655 1108 G HN 0.549 nan 8.290 nan 0.000 0.533 1109 V N 1.786 121.710 119.914 0.016 0.000 2.427 1109 V HA 0.417 4.536 4.120 -0.002 0.000 0.286 1109 V C 0.630 176.690 176.094 -0.057 0.000 1.034 1109 V CA -0.885 61.422 62.300 0.011 0.000 0.893 1109 V CB 1.651 33.516 31.823 0.071 0.000 0.982 1109 V HN 0.348 nan 8.190 nan 0.000 0.452 1110 K N 5.345 125.719 120.400 -0.044 0.000 2.298 1110 K HA 0.482 4.801 4.320 -0.002 0.000 0.280 1110 K C -0.604 175.911 176.600 -0.143 0.000 1.032 1110 K CA -0.284 55.956 56.287 -0.078 0.000 0.958 1110 K CB 1.193 33.671 32.500 -0.036 0.000 0.978 1110 K HN 0.511 nan 8.250 nan 0.000 0.472 1111 I N 4.495 124.917 120.570 -0.247 0.000 2.241 1111 I HA -0.010 4.160 4.170 -0.002 0.000 0.294 1111 I C -0.125 175.897 176.117 -0.158 0.000 1.145 1111 I CA -0.152 60.904 61.300 -0.407 0.000 1.261 1111 I CB -0.483 37.200 38.000 -0.528 0.000 1.475 1111 I HN 0.736 nan 8.210 nan 0.000 0.533 1112 D N 2.662 123.048 120.400 -0.022 0.000 2.898 1112 D HA 0.096 4.735 4.640 -0.002 0.000 0.266 1112 D C 0.849 177.185 176.300 0.060 0.000 1.173 1112 D CA -0.655 53.350 54.000 0.009 0.000 1.078 1112 D CB 0.362 41.164 40.800 0.002 0.000 1.326 1112 D HN 0.220 nan 8.370 nan 0.000 0.622 1113 E N -0.591 119.629 120.200 0.034 0.000 2.085 1113 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 1113 E C 1.366 178.001 176.600 0.057 0.000 0.994 1113 E CA 1.221 57.644 56.400 0.038 0.000 0.801 1113 E CB 0.144 29.859 29.700 0.026 0.000 0.743 1113 E HN 0.331 nan 8.360 nan 0.000 0.453 1114 E N 0.017 120.249 120.200 0.053 0.000 2.150 1114 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 1114 E C 1.778 178.400 176.600 0.037 0.000 0.985 1114 E CA 0.562 56.985 56.400 0.039 0.000 0.814 1114 E CB -0.414 29.305 29.700 0.030 0.000 0.752 1114 E HN 0.347 nan 8.360 nan 0.000 0.466 1115 F N 1.481 121.382 119.950 -0.081 0.000 2.046 1115 F HA -0.286 4.240 4.527 -0.002 0.000 0.297 1115 F C 2.374 178.099 175.800 -0.124 0.000 1.123 1115 F CA 1.629 59.543 58.000 -0.142 0.000 1.199 1115 F CB -0.632 38.248 39.000 -0.199 0.000 0.972 1115 F HN -0.009 nan 8.300 nan 0.000 0.474 1116 C N 1.102 120.339 119.300 -0.105 0.000 2.413 1116 C HA -0.159 4.300 4.460 -0.002 0.000 0.276 1116 C C 2.853 177.863 174.990 0.033 0.000 1.248 1116 C CA 1.371 60.303 59.018 -0.145 0.000 1.742 1116 C CB -1.501 26.195 27.740 -0.074 0.000 2.017 1116 C HN 0.572 nan 8.230 nan 0.000 0.481 1117 R N 0.897 121.441 120.500 0.072 0.000 2.083 1117 R HA -0.138 4.201 4.340 -0.002 0.000 0.237 1117 R C 2.437 178.688 176.300 -0.081 0.000 1.137 1117 R CA 1.574 57.695 56.100 0.035 0.000 0.951 1117 R CB -0.266 30.046 30.300 0.019 0.000 0.851 1117 R HN 0.523 nan 8.270 nan 0.000 0.434 1118 R N 0.098 120.522 120.500 -0.127 0.000 2.115 1118 R HA -0.114 4.225 4.340 -0.002 0.000 0.230 1118 R C 2.320 178.506 176.300 -0.189 0.000 1.111 1118 R CA 0.958 56.973 56.100 -0.142 0.000 0.976 1118 R CB -0.367 29.858 30.300 -0.126 0.000 0.870 1118 R HN 0.211 nan 8.270 nan 0.000 0.445 1119 L N 1.885 122.914 121.223 -0.323 0.000 1.994 1119 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 1119 L C 2.396 179.182 176.870 -0.140 0.000 1.071 1119 L CA 1.840 56.494 54.840 -0.310 0.000 0.745 1119 L CB -0.474 41.236 42.059 -0.582 0.000 0.892 1119 L HN -0.006 nan 8.230 nan 0.000 0.431 1120 K N -0.202 120.116 120.400 -0.138 0.000 2.063 1120 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 1120 K C 1.664 178.180 176.600 -0.140 0.000 1.048 1120 K CA 1.964 58.145 56.287 -0.176 0.000 0.928 1120 K CB -0.185 32.080 32.500 -0.392 0.000 0.713 1120 K HN 0.538 nan 8.250 nan 0.000 0.442 1121 E N -1.119 119.006 120.200 -0.124 0.000 2.482 1121 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 1121 E C 0.786 177.353 176.600 -0.055 0.000 1.047 1121 E CA 0.569 56.915 56.400 -0.090 0.000 0.869 1121 E CB 0.252 29.902 29.700 -0.084 0.000 0.836 1121 E HN 0.674 nan 8.360 nan 0.000 0.520 1122 G N 1.317 110.095 108.800 -0.036 0.000 2.192 1122 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.193 1122 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.193 1122 G C 0.360 175.259 174.900 -0.003 0.000 0.999 1122 G CA -0.066 45.029 45.100 -0.007 0.000 0.659 1122 G HN 0.175 nan 8.290 nan 0.000 0.503 1123 T N 2.471 117.009 114.554 -0.026 0.000 2.907 1123 T HA 0.646 4.995 4.350 -0.002 0.000 0.298 1123 T C 0.294 174.991 174.700 -0.005 0.000 1.017 1123 T CA 0.062 62.151 62.100 -0.017 0.000 1.118 1123 T CB 1.227 70.070 68.868 -0.042 0.000 0.948 1123 T HN 0.320 nan 8.240 nan 0.000 0.531 1124 R N 1.824 122.337 120.500 0.020 0.000 2.771 1124 R HA 0.420 4.759 4.340 -0.002 0.000 0.274 1124 R C -0.189 176.108 176.300 -0.005 0.000 0.987 1124 R CA -0.921 55.167 56.100 -0.018 0.000 0.908 1124 R CB 1.527 31.862 30.300 0.059 0.000 1.213 1124 R HN 0.614 nan 8.270 nan 0.000 0.468 1125 M N 1.886 121.355 119.600 -0.217 0.000 2.252 1125 M HA 0.119 4.598 4.480 -0.002 0.000 0.321 1125 M C 0.756 177.155 176.300 0.164 0.000 1.070 1125 M CA 0.853 56.017 55.300 -0.226 0.000 1.143 1125 M CB 0.288 32.407 32.600 -0.800 0.000 1.498 1125 M HN 0.168 nan 8.290 nan 0.000 0.445 1126 R N 0.763 121.367 120.500 0.174 0.000 2.546 1126 R HA 0.555 4.894 4.340 -0.002 0.000 0.266 1126 R C -0.183 176.182 176.300 0.108 0.000 1.086 1126 R CA -0.739 55.467 56.100 0.176 0.000 1.160 1126 R CB 0.548 30.892 30.300 0.072 0.000 1.138 1126 R HN 0.793 nan 8.270 nan 0.000 0.567 1127 A N 3.208 125.695 122.820 -0.553 0.000 2.546 1127 A HA 0.140 4.460 4.320 -0.002 0.000 0.243 1127 A C -1.784 175.648 177.584 -0.254 0.000 1.063 1127 A CA -0.825 50.740 52.037 -0.786 0.000 0.757 1127 A CB -0.560 17.761 19.000 -1.132 0.000 0.991 1127 A HN 0.457 nan 8.150 nan 0.000 0.503 1128 P HA 0.139 nan 4.420 nan 0.000 0.274 1128 P C -0.222 176.895 177.300 -0.306 0.000 1.246 1128 P CA -0.363 62.491 63.100 -0.411 0.000 0.795 1128 P CB 0.667 31.837 31.700 -0.884 0.000 1.006 1129 D N 0.025 120.215 120.400 -0.350 0.000 2.190 1129 D HA -0.169 4.470 4.640 -0.002 0.000 0.200 1129 D C 0.855 176.766 176.300 -0.649 0.000 0.992 1129 D CA 1.943 55.629 54.000 -0.523 0.000 0.854 1129 D CB -0.401 39.958 40.800 -0.735 0.000 0.936 1129 D HN 0.513 nan 8.370 nan 0.000 0.462 1130 Y N -0.487 119.683 120.300 -0.216 0.000 2.636 1130 Y HA 0.234 4.783 4.550 -0.001 0.000 0.260 1130 Y C 1.083 177.037 175.900 0.091 0.000 1.177 1130 Y CA -0.414 57.590 58.100 -0.161 0.000 1.209 1130 Y CB 0.129 38.354 38.460 -0.391 0.000 1.166 1130 Y HN -0.269 nan 8.280 nan 0.000 0.531 1131 T N 0.911 115.531 114.554 0.110 0.000 2.816 1131 T HA 0.376 4.725 4.350 -0.002 0.000 0.282 1131 T C 0.541 175.215 174.700 -0.043 0.000 0.993 1131 T CA -0.189 61.900 62.100 -0.018 0.000 0.994 1131 T CB 0.649 69.417 68.868 -0.167 0.000 1.025 1131 T HN 0.345 nan 8.240 nan 0.000 0.529 1132 T N 1.181 115.655 114.554 -0.132 0.000 2.940 1132 T HA 0.506 4.855 4.350 -0.002 0.000 0.288 1132 T C -2.063 172.606 174.700 -0.053 0.000 1.033 1132 T CA -1.789 60.279 62.100 -0.054 0.000 1.033 1132 T CB 1.219 70.060 68.868 -0.045 0.000 1.079 1132 T HN 0.283 nan 8.240 nan 0.000 0.496 1133 P HA -0.061 nan 4.420 nan 0.000 0.215 1133 P C 1.169 178.490 177.300 0.035 0.000 1.153 1133 P CA 1.040 64.162 63.100 0.037 0.000 0.853 1133 P CB 0.086 31.805 31.700 0.032 0.000 0.788 1134 E N -1.353 118.847 120.200 0.001 0.000 2.077 1134 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 1134 E C 1.926 178.513 176.600 -0.022 0.000 0.989 1134 E CA 1.174 57.582 56.400 0.014 0.000 0.800 1134 E CB -0.812 28.894 29.700 0.010 0.000 0.746 1134 E HN 0.110 nan 8.360 nan 0.000 0.452 1135 M N -0.769 118.751 119.600 -0.133 0.000 2.296 1135 M HA -0.097 4.382 4.480 -0.002 0.000 0.265 1135 M C 1.710 177.914 176.300 -0.160 0.000 1.064 1135 M CA 1.180 56.327 55.300 -0.255 0.000 1.109 1135 M CB -0.189 31.992 32.600 -0.699 0.000 1.396 1135 M HN 0.183 nan 8.290 nan 0.000 0.430 1136 Y N -0.085 120.090 120.300 -0.209 0.000 2.220 1136 Y HA -0.172 4.377 4.550 -0.002 0.000 0.291 1136 Y C 2.371 178.191 175.900 -0.133 0.000 1.129 1136 Y CA 1.936 59.949 58.100 -0.145 0.000 1.161 1136 Y CB -0.641 37.775 38.460 -0.074 0.000 0.997 1136 Y HN 0.333 nan 8.280 nan 0.000 0.522 1137 Q N -0.196 119.498 119.800 -0.177 0.000 2.124 1137 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 1137 Q C 2.092 177.945 176.000 -0.246 0.000 0.977 1137 Q CA 2.528 58.188 55.803 -0.239 0.000 0.850 1137 Q CB -0.678 28.000 28.738 -0.099 0.000 0.901 1137 Q HN 0.421 nan 8.270 nan 0.000 0.429 1138 T N 0.313 114.773 114.554 -0.157 0.000 2.746 1138 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 1138 T C 1.698 176.214 174.700 -0.307 0.000 1.039 1138 T CA 1.586 63.611 62.100 -0.126 0.000 1.142 1138 T CB -0.184 68.712 68.868 0.047 0.000 0.866 1138 T HN 0.311 nan 8.240 nan 0.000 0.444 1139 M N 0.385 119.708 119.600 -0.461 0.000 2.086 1139 M HA -0.026 4.453 4.480 -0.002 0.000 0.261 1139 M C 2.187 177.754 176.300 -1.222 0.000 1.067 1139 M CA 1.578 56.320 55.300 -0.930 0.000 1.116 1139 M CB -0.530 31.563 32.600 -0.845 0.000 1.348 1139 M HN 0.207 nan 8.290 nan 0.000 0.407 1140 L N -0.290 120.474 121.223 -0.765 0.000 2.083 1140 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 1140 L C 1.978 178.668 176.870 -0.299 0.000 1.083 1140 L CA 0.963 55.533 54.840 -0.449 0.000 0.752 1140 L CB -0.895 40.929 42.059 -0.391 0.000 0.899 1140 L HN 0.303 nan 8.230 nan 0.000 0.433 1141 D N -0.327 119.905 120.400 -0.279 0.000 2.144 1141 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 1141 D C 2.222 178.442 176.300 -0.134 0.000 0.984 1141 D CA 1.307 55.223 54.000 -0.141 0.000 0.834 1141 D CB -0.277 40.441 40.800 -0.137 0.000 0.955 1141 D HN 0.385 nan 8.370 nan 0.000 0.465 1142 C N 0.179 119.294 119.300 -0.308 0.000 2.432 1142 C HA -0.090 4.369 4.460 -0.002 0.000 0.280 1142 C C 1.547 176.406 174.990 -0.218 0.000 1.353 1142 C CA -0.205 58.649 59.018 -0.273 0.000 1.766 1142 C CB -0.853 26.662 27.740 -0.375 0.000 1.924 1142 C HN 0.429 nan 8.230 nan 0.000 0.509 1143 W N 0.531 121.616 121.300 -0.357 0.000 3.269 1143 W HA 0.282 4.941 4.660 -0.002 0.000 0.413 1143 W C 0.916 177.361 176.519 -0.123 0.000 1.057 1143 W CA -0.728 56.171 57.345 -0.742 0.000 1.953 1143 W CB -1.593 27.240 29.460 -1.045 0.000 1.053 1143 W HN 0.423 nan 8.180 nan 0.000 0.753 1144 H N 0.134 119.296 119.070 0.153 0.000 2.928 1144 H HA 0.085 4.640 4.556 -0.002 0.000 0.338 1144 H C 1.492 177.002 175.328 0.304 0.000 1.047 1144 H CA 1.506 57.654 56.048 0.168 0.000 1.435 1144 H CB 1.257 31.068 29.762 0.082 0.000 1.428 1144 H HN 0.225 nan 8.280 nan 0.000 0.590 1145 G N 3.751 112.772 108.800 0.367 0.000 2.432 1145 G HA2 -0.198 3.762 3.960 -0.002 0.000 0.219 1145 G HA3 -0.198 3.762 3.960 -0.002 0.000 0.219 1145 G C 0.544 175.639 174.900 0.324 0.000 1.135 1145 G CA 0.351 45.649 45.100 0.329 0.000 0.767 1145 G HN 0.586 nan 8.290 nan 0.000 0.550 1146 E N 0.822 121.309 120.200 0.479 0.000 2.044 1146 E HA 0.352 4.701 4.350 -0.002 0.000 0.282 1146 E C -1.400 175.243 176.600 0.073 0.000 1.031 1146 E CA -2.509 54.001 56.400 0.184 0.000 0.824 1146 E CB 1.528 31.287 29.700 0.098 0.000 1.076 1146 E HN -0.030 nan 8.360 nan 0.000 0.395 1147 P HA -0.271 nan 4.420 nan 0.000 0.218 1147 P C 0.883 178.180 177.300 -0.005 0.000 1.154 1147 P CA 1.861 65.000 63.100 0.065 0.000 0.872 1147 P CB 0.136 31.869 31.700 0.055 0.000 0.790 1148 S N -2.254 113.423 115.700 -0.039 0.000 2.555 1148 S HA -0.060 4.409 4.470 -0.002 0.000 0.230 1148 S C 1.592 176.113 174.600 -0.131 0.000 0.978 1148 S CA 0.542 58.703 58.200 -0.065 0.000 0.934 1148 S CB -0.687 62.484 63.200 -0.048 0.000 0.766 1148 S HN 0.092 nan 8.310 nan 0.000 0.533 1149 Q N 0.735 120.391 119.800 -0.241 0.000 2.356 1149 Q HA 0.293 4.632 4.340 -0.002 0.000 0.205 1149 Q C 0.242 176.057 176.000 -0.309 0.000 0.901 1149 Q CA 0.141 55.700 55.803 -0.406 0.000 0.938 1149 Q CB 0.178 28.352 28.738 -0.939 0.000 1.081 1149 Q HN 0.627 nan 8.270 nan 0.000 0.517 1150 R N 2.122 122.524 120.500 -0.164 0.000 2.641 1150 R HA 0.206 4.545 4.340 -0.002 0.000 0.269 1150 R C -2.016 174.221 176.300 -0.105 0.000 1.074 1150 R CA -1.304 54.755 56.100 -0.069 0.000 1.133 1150 R CB -0.167 30.138 30.300 0.008 0.000 1.029 1150 R HN 0.008 nan 8.270 nan 0.000 0.488 1151 P HA 0.002 nan 4.420 nan 0.000 0.274 1151 P C -0.405 176.782 177.300 -0.189 0.000 1.246 1151 P CA -0.282 62.741 63.100 -0.128 0.000 0.795 1151 P CB 0.668 32.300 31.700 -0.113 0.000 1.006 1152 T N -2.209 112.251 114.554 -0.157 0.000 2.902 1152 T HA 0.273 4.622 4.350 -0.002 0.000 0.280 1152 T C 1.071 175.646 174.700 -0.208 0.000 0.992 1152 T CA -0.365 61.623 62.100 -0.188 0.000 1.015 1152 T CB 0.094 68.922 68.868 -0.067 0.000 1.044 1152 T HN 0.084 nan 8.240 nan 0.000 0.520 1153 F N 0.632 120.540 119.950 -0.069 0.000 2.216 1153 F HA -0.000 4.526 4.527 -0.001 0.000 0.300 1153 F C 2.977 178.730 175.800 -0.078 0.000 1.085 1153 F CA 1.082 59.006 58.000 -0.127 0.000 1.326 1153 F CB -0.923 37.991 39.000 -0.144 0.000 1.027 1153 F HN 0.554 nan 8.300 nan 0.000 0.497 1154 S N -0.480 115.293 115.700 0.121 0.000 2.383 1154 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 1154 S C 1.905 176.551 174.600 0.077 0.000 1.026 1154 S CA 1.220 59.472 58.200 0.087 0.000 0.981 1154 S CB -0.271 62.966 63.200 0.062 0.000 0.818 1154 S HN 0.462 nan 8.310 nan 0.000 0.472 1155 E N 0.834 121.060 120.200 0.042 0.000 2.106 1155 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 1155 E C 1.947 178.601 176.600 0.090 0.000 0.984 1155 E CA 0.701 57.125 56.400 0.040 0.000 0.806 1155 E CB -0.203 29.489 29.700 -0.014 0.000 0.750 1155 E HN 0.404 nan 8.360 nan 0.000 0.458 1156 L N 0.444 121.714 121.223 0.078 0.000 2.056 1156 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 1156 L C 2.431 179.432 176.870 0.219 0.000 1.078 1156 L CA 0.642 55.569 54.840 0.145 0.000 0.749 1156 L CB -0.320 41.766 42.059 0.045 0.000 0.901 1156 L HN 0.041 nan 8.230 nan 0.000 0.433 1157 V N -0.175 119.851 119.914 0.186 0.000 2.295 1157 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 1157 V C 2.540 178.836 176.094 0.337 0.000 1.049 1157 V CA 2.006 64.461 62.300 0.259 0.000 1.024 1157 V CB -0.416 31.491 31.823 0.140 0.000 0.648 1157 V HN 0.434 nan 8.190 nan 0.000 0.447 1158 E N 0.050 120.385 120.200 0.225 0.000 2.031 1158 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 1158 E C 2.169 178.879 176.600 0.184 0.000 0.994 1158 E CA 1.930 58.441 56.400 0.184 0.000 0.800 1158 E CB -0.463 29.315 29.700 0.130 0.000 0.752 1158 E HN 0.739 nan 8.360 nan 0.000 0.447 1159 H N -0.028 119.092 119.070 0.084 0.000 2.290 1159 H HA -0.032 4.523 4.556 -0.002 0.000 0.298 1159 H C 1.991 177.355 175.328 0.060 0.000 1.087 1159 H CA 2.135 58.216 56.048 0.056 0.000 1.291 1159 H CB -0.441 29.350 29.762 0.048 0.000 1.369 1159 H HN 0.201 nan 8.280 nan 0.000 0.492 1160 L N -0.725 120.537 121.223 0.066 0.000 2.131 1160 L HA -0.076 4.263 4.340 -0.002 0.000 0.210 1160 L C 2.799 179.569 176.870 -0.168 0.000 1.092 1160 L CA 1.074 55.915 54.840 0.002 0.000 0.759 1160 L CB -0.696 41.543 42.059 0.300 0.000 0.903 1160 L HN 0.459 nan 8.230 nan 0.000 0.435 1161 G N -0.203 108.484 108.800 -0.189 0.000 2.408 1161 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 1161 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 1161 G C 1.336 176.049 174.900 -0.312 0.000 1.150 1161 G CA 0.916 45.683 45.100 -0.555 0.000 0.776 1161 G HN 0.453 nan 8.290 nan 0.000 0.542 1162 N N -0.011 118.591 118.700 -0.163 0.000 2.142 1162 N HA -0.003 4.736 4.740 -0.002 0.000 0.186 1162 N C 2.189 177.606 175.510 -0.156 0.000 1.023 1162 N CA 0.574 53.553 53.050 -0.119 0.000 0.852 1162 N CB -0.150 38.314 38.487 -0.039 0.000 0.998 1162 N HN 0.226 nan 8.380 nan 0.000 0.424 1163 L N 0.447 121.537 121.223 -0.222 0.000 2.093 1163 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 1163 L C 2.277 179.061 176.870 -0.144 0.000 1.085 1163 L CA 0.475 55.200 54.840 -0.192 0.000 0.755 1163 L CB -0.320 41.589 42.059 -0.250 0.000 0.904 1163 L HN 0.238 nan 8.230 nan 0.000 0.435 1164 L N -0.226 120.883 121.223 -0.191 0.000 2.046 1164 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 1164 L C 2.573 179.353 176.870 -0.151 0.000 1.077 1164 L CA 1.791 56.522 54.840 -0.183 0.000 0.747 1164 L CB -0.511 41.351 42.059 -0.328 0.000 0.896 1164 L HN 0.251 nan 8.230 nan 0.000 0.432 1165 Q N -0.979 118.723 119.800 -0.164 0.000 2.079 1165 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 1165 Q C 2.251 178.200 176.000 -0.085 0.000 0.974 1165 Q CA 1.432 57.165 55.803 -0.117 0.000 0.840 1165 Q CB -0.316 28.357 28.738 -0.108 0.000 0.898 1165 Q HN 0.676 nan 8.270 nan 0.000 0.430 1166 A N 1.375 124.145 122.820 -0.084 0.000 1.933 1166 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 1166 A C 1.792 179.339 177.584 -0.062 0.000 1.175 1166 A CA 1.817 53.812 52.037 -0.069 0.000 0.628 1166 A CB -0.694 18.267 19.000 -0.065 0.000 0.814 1166 A HN 0.373 nan 8.150 nan 0.000 0.444 1167 N N 0.040 118.710 118.700 -0.051 0.000 2.142 1167 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 1167 N C 1.720 177.214 175.510 -0.026 0.000 1.023 1167 N CA 1.725 54.763 53.050 -0.019 0.000 0.852 1167 N CB -0.314 38.178 38.487 0.008 0.000 0.998 1167 N HN 0.347 nan 8.380 nan 0.000 0.424 1168 A N 0.194 122.987 122.820 -0.044 0.000 1.902 1168 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 1168 A C 2.147 179.705 177.584 -0.042 0.000 1.181 1168 A CA 1.564 53.575 52.037 -0.043 0.000 0.623 1168 A CB -0.851 18.114 19.000 -0.059 0.000 0.818 1168 A HN 0.563 nan 8.150 nan 0.000 0.443 1169 Q N -0.651 119.122 119.800 -0.044 0.000 2.084 1169 Q HA -0.254 4.085 4.340 -0.002 0.000 0.202 1169 Q C 2.222 178.207 176.000 -0.026 0.000 0.978 1169 Q CA 1.809 57.605 55.803 -0.011 0.000 0.844 1169 Q CB -0.178 28.547 28.738 -0.023 0.000 0.898 1169 Q HN 0.788 nan 8.270 nan 0.000 0.426 1170 Q N 0.199 119.913 119.800 -0.144 0.000 2.061 1170 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 1170 Q C 1.715 177.350 176.000 -0.607 0.000 0.984 1170 Q CA 1.766 57.353 55.803 -0.360 0.000 0.846 1170 Q CB -0.002 28.610 28.738 -0.210 0.000 0.902 1170 Q HN 0.428 nan 8.270 nan 0.000 0.421 1171 D N -0.167 120.092 120.400 -0.233 0.000 2.149 1171 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 1171 D C 1.794 178.091 176.300 -0.005 0.000 0.990 1171 D CA 1.021 54.988 54.000 -0.054 0.000 0.839 1171 D CB -0.062 40.775 40.800 0.061 0.000 0.948 1171 D HN 0.156 nan 8.370 nan 0.000 0.460 1172 R N -0.605 119.886 120.500 -0.016 0.000 2.092 1172 R HA -0.092 4.248 4.340 -0.002 0.000 0.231 1172 R C 2.000 178.320 176.300 0.034 0.000 1.119 1172 R CA 0.951 57.054 56.100 0.004 0.000 0.970 1172 R CB -0.290 29.980 30.300 -0.049 0.000 0.864 1172 R HN 0.378 nan 8.270 nan 0.000 0.440 1173 H N -0.721 118.304 119.070 -0.075 0.000 2.395 1173 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 1173 H C 1.989 177.474 175.328 0.261 0.000 1.070 1173 H CA 1.257 57.353 56.048 0.080 0.000 1.356 1173 H CB -0.018 29.742 29.762 -0.002 0.000 1.401 1173 H HN 0.237 nan 8.280 nan 0.000 0.524 1174 H N -1.043 118.192 119.070 0.274 0.000 2.321 1174 H HA -0.132 4.423 4.556 -0.002 0.000 0.300 1174 H C 2.160 177.716 175.328 0.379 0.000 1.087 1174 H CA 1.753 57.947 56.048 0.244 0.000 1.319 1174 H CB -0.712 28.916 29.762 -0.224 0.000 1.379 1174 H HN 0.508 nan 8.280 nan 0.000 0.501 1175 H N -0.056 119.197 119.070 0.306 0.000 2.352 1175 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 1175 H C 2.544 177.965 175.328 0.155 0.000 1.097 1175 H CA 1.918 58.101 56.048 0.225 0.000 1.311 1175 H CB -0.014 29.836 29.762 0.147 0.000 1.377 1175 H HN 0.375 nan 8.280 nan 0.000 0.504 1176 H N -0.686 118.459 119.070 0.124 0.000 2.357 1176 H HA -0.112 4.443 4.556 -0.002 0.000 0.301 1176 H C 1.492 176.676 175.328 -0.239 0.000 1.082 1176 H CA 1.871 57.856 56.048 -0.104 0.000 1.342 1176 H CB 0.006 29.599 29.762 -0.282 0.000 1.389 1176 H HN 0.595 nan 8.280 nan 0.000 0.511 1177 H N -1.090 117.956 119.070 -0.039 0.000 2.547 1177 H HA 0.070 4.625 4.556 -0.002 0.000 0.272 1177 H C 0.217 175.204 175.328 -0.569 0.000 0.989 1177 H CA 0.632 56.503 56.048 -0.294 0.000 1.214 1177 H CB 0.185 29.777 29.762 -0.283 0.000 1.389 1177 H HN 0.451 nan 8.280 nan 0.000 0.577 1178 H N 0.000 119.104 119.070 0.056 0.000 2.539 1178 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 1178 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1178 H CB 0.000 29.805 29.762 0.072 0.000 1.292 1178 H HN 0.000 nan 8.280 nan 0.000 0.496