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 3cp9_1_B DATA FIRST_RESID 819 DATA SEQUENCE RLPYDASKWE FPRDRLKLGK PLGRGXXGQV IEADAFGIDK TATCRTVAVK DATA SEQUENCE MLXXXATHSE HRALMSELKI LIHIGHHLNV VNLLGACTKP GGPLMVITEF DATA SEQUENCE CKFGNLSTYL RSKRNEFVPY KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XVXXXXXXKD FLTLEHLICY SFQVAKGMEF DATA SEQUENCE LASRKCIHRD LAARNILLSE KNVVKICDFG LXXXXXXXXX XXXXXXXXLP DATA SEQUENCE LKWMAPETIF DRVYTIQSDV WSFGVLLWEI FSLGASPYPG VKIDEEFCRR DATA SEQUENCE LKEGTRMRAP DYTTPEMYQT MLDCWHGEPS QRPTFSELVE HLGNLLQ 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 819 R HA 0.000 nan 4.340 nan 0.000 0.208 819 R C 0.000 176.297 176.300 -0.005 0.000 0.893 819 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 819 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 820 L N 4.851 126.065 121.223 -0.016 0.000 2.426 820 L HA 0.354 4.760 4.340 0.110 0.000 0.271 820 L C -1.740 175.162 176.870 0.055 0.000 1.169 820 L CA -1.643 53.205 54.840 0.014 0.000 0.836 820 L CB 0.126 42.178 42.059 -0.010 0.000 1.112 820 L HN 0.066 nan 8.230 nan 0.000 0.465 821 P HA 0.089 nan 4.420 nan 0.000 0.289 821 P C -1.569 175.854 177.300 0.205 0.000 1.299 821 P CA -0.220 62.955 63.100 0.124 0.000 0.766 821 P CB 0.740 32.501 31.700 0.103 0.000 1.226 822 Y N -0.319 120.026 120.300 0.076 0.000 2.317 822 Y HA 0.215 4.831 4.550 0.110 0.000 0.325 822 Y C -0.697 175.295 175.900 0.154 0.000 1.066 822 Y CA -0.830 57.335 58.100 0.108 0.000 1.203 822 Y CB 0.737 39.237 38.460 0.067 0.000 1.127 822 Y HN 0.218 nan 8.280 nan 0.000 0.451 823 D N 5.396 125.646 120.400 -0.250 0.000 2.517 823 D HA 0.202 4.908 4.640 0.110 0.000 0.220 823 D C 1.024 177.067 176.300 -0.429 0.000 1.158 823 D CA 0.584 54.453 54.000 -0.219 0.000 0.992 823 D CB 0.955 41.707 40.800 -0.079 0.000 1.058 823 D HN 0.831 nan 8.370 nan 0.000 0.516 824 A N 2.752 125.310 122.820 -0.437 0.000 2.139 824 A HA -0.188 4.198 4.320 0.110 0.000 0.221 824 A C 2.207 179.744 177.584 -0.079 0.000 1.159 824 A CA 1.520 53.433 52.037 -0.207 0.000 0.662 824 A CB -0.174 18.904 19.000 0.130 0.000 0.796 824 A HN 0.506 nan 8.150 nan 0.000 0.463 825 S N -0.291 115.343 115.700 -0.109 0.000 2.355 825 S HA -0.167 4.369 4.470 0.110 0.000 0.222 825 S C 1.992 176.511 174.600 -0.136 0.000 1.031 825 S CA 1.755 59.901 58.200 -0.089 0.000 0.993 825 S CB -0.235 62.911 63.200 -0.090 0.000 0.859 825 S HN 0.703 nan 8.310 nan 0.000 0.453 826 K N -1.758 118.488 120.400 -0.257 0.000 2.361 826 K HA 0.076 4.462 4.320 0.110 0.000 0.194 826 K C 1.080 177.364 176.600 -0.526 0.000 1.032 826 K CA 0.184 56.200 56.287 -0.452 0.000 1.048 826 K CB -0.001 32.100 32.500 -0.665 0.000 0.842 826 K HN 0.564 nan 8.250 nan 0.000 0.526 827 W N 1.003 122.245 121.300 -0.096 0.000 2.904 827 W HA 0.214 4.940 4.660 0.110 0.000 0.265 827 W C 0.109 176.711 176.519 0.139 0.000 1.138 827 W CA -0.739 56.602 57.345 -0.006 0.000 1.455 827 W CB 0.501 29.929 29.460 -0.053 0.000 0.924 827 W HN -0.038 nan 8.180 nan 0.000 0.619 828 E N 1.427 121.847 120.200 0.366 0.000 2.414 828 E HA 0.075 4.491 4.350 0.110 0.000 0.263 828 E C -1.206 175.604 176.600 0.349 0.000 1.000 828 E CA 0.285 56.907 56.400 0.370 0.000 0.914 828 E CB 0.208 30.077 29.700 0.282 0.000 0.948 828 E HN -0.063 nan 8.360 nan 0.000 0.444 829 F N 5.096 125.138 119.950 0.153 0.000 2.547 829 F HA 0.474 5.067 4.527 0.111 0.000 0.316 829 F C -2.377 173.477 175.800 0.089 0.000 1.121 829 F CA -2.680 55.386 58.000 0.111 0.000 0.911 829 F CB 1.845 40.914 39.000 0.115 0.000 1.179 829 F HN 0.400 nan 8.300 nan 0.000 0.443 830 P HA 0.220 nan 4.420 nan 0.000 0.267 830 P C 0.222 177.360 177.300 -0.271 0.000 1.209 830 P CA 0.105 62.987 63.100 -0.363 0.000 0.763 830 P CB 0.675 32.129 31.700 -0.411 0.000 0.816 831 R N 2.371 122.826 120.500 -0.074 0.000 2.120 831 R HA -0.137 4.269 4.340 0.110 0.000 0.234 831 R C 1.022 177.323 176.300 0.002 0.000 1.123 831 R CA 1.797 57.902 56.100 0.009 0.000 0.975 831 R CB -0.434 29.880 30.300 0.023 0.000 0.866 831 R HN 0.621 nan 8.270 nan 0.000 0.446 832 D N -0.194 120.176 120.400 -0.049 0.000 2.347 832 D HA -0.106 4.600 4.640 0.110 0.000 0.215 832 D C 1.080 177.356 176.300 -0.040 0.000 0.976 832 D CA 0.642 54.617 54.000 -0.043 0.000 0.884 832 D CB -0.133 40.628 40.800 -0.064 0.000 0.915 832 D HN 0.095 nan 8.370 nan 0.000 0.526 833 R N -0.666 119.801 120.500 -0.055 0.000 2.388 833 R HA 0.303 4.709 4.340 0.110 0.000 0.247 833 R C -0.476 176.046 176.300 0.371 0.000 0.931 833 R CA -0.369 55.763 56.100 0.053 0.000 1.082 833 R CB 0.257 30.465 30.300 -0.153 0.000 1.135 833 R HN 0.111 nan 8.270 nan 0.000 0.525 834 L N 0.998 122.391 121.223 0.284 0.000 2.349 834 L HA 0.315 4.721 4.340 0.110 0.000 0.278 834 L C -0.918 176.080 176.870 0.215 0.000 0.996 834 L CA -0.536 54.497 54.840 0.323 0.000 0.825 834 L CB 1.532 43.770 42.059 0.298 0.000 1.243 834 L HN -0.205 nan 8.230 nan 0.000 0.412 835 K N 6.074 126.610 120.400 0.226 0.000 2.389 835 K HA 0.457 4.843 4.320 0.110 0.000 0.261 835 K C -1.057 175.591 176.600 0.080 0.000 1.014 835 K CA -0.582 55.798 56.287 0.156 0.000 0.920 835 K CB 0.655 33.288 32.500 0.222 0.000 1.149 835 K HN 0.656 nan 8.250 nan 0.000 0.444 836 L N 3.697 124.952 121.223 0.054 0.000 2.455 836 L HA 0.156 4.562 4.340 0.110 0.000 0.272 836 L C 1.054 177.928 176.870 0.006 0.000 1.174 836 L CA -0.047 54.808 54.840 0.024 0.000 0.869 836 L CB 0.724 42.799 42.059 0.026 0.000 1.130 836 L HN 0.871 nan 8.230 nan 0.000 0.474 837 G N 3.187 111.976 108.800 -0.019 0.000 3.310 837 G HA2 0.331 4.357 3.960 0.110 0.000 0.176 837 G HA3 0.331 4.357 3.960 0.110 0.000 0.176 837 G C -0.601 174.287 174.900 -0.020 0.000 1.307 837 G CA -0.525 44.556 45.100 -0.031 0.000 0.935 837 G HN 0.644 nan 8.290 nan 0.000 0.628 838 K N 1.035 121.419 120.400 -0.026 0.000 2.090 838 K HA 0.501 4.887 4.320 0.110 0.000 0.250 838 K C -2.576 174.031 176.600 0.011 0.000 1.004 838 K CA -1.354 54.931 56.287 -0.002 0.000 0.919 838 K CB 1.810 34.312 32.500 0.003 0.000 1.045 838 K HN 0.199 nan 8.250 nan 0.000 0.471 839 P HA 0.071 nan 4.420 nan 0.000 0.277 839 P C -0.244 177.105 177.300 0.083 0.000 1.240 839 P CA -0.354 62.777 63.100 0.051 0.000 0.798 839 P CB 0.981 32.709 31.700 0.047 0.000 0.979 840 L N 0.432 121.729 121.223 0.123 0.000 2.717 840 L HA 0.432 4.838 4.340 0.110 0.000 0.239 840 L C 1.188 178.219 176.870 0.269 0.000 1.086 840 L CA 0.368 55.327 54.840 0.198 0.000 0.897 840 L CB 0.351 42.544 42.059 0.222 0.000 1.214 840 L HN 0.554 nan 8.230 nan 0.000 0.508 841 G N 0.288 109.229 108.800 0.234 0.000 2.703 841 G HA2 0.622 4.648 3.960 0.110 0.000 0.294 841 G HA3 0.622 4.648 3.960 0.110 0.000 0.294 841 G C -1.537 173.443 174.900 0.133 0.000 1.451 841 G CA -0.596 44.632 45.100 0.213 0.000 0.869 841 G HN -0.112 nan 8.290 nan 0.000 0.516 842 R N -0.268 120.275 120.500 0.071 0.000 2.686 842 R HA 0.783 5.189 4.340 0.110 0.000 0.283 842 R C -0.166 176.155 176.300 0.035 0.000 0.978 842 R CA -0.714 55.416 56.100 0.051 0.000 0.897 842 R CB 2.658 32.976 30.300 0.031 0.000 1.192 842 R HN 0.912 nan 8.270 nan 0.000 0.457 847 Q N 0.996 120.817 119.800 0.035 0.000 2.327 847 Q HA 0.537 4.943 4.340 0.110 0.000 0.265 847 Q C -1.695 174.332 176.000 0.045 0.000 0.993 847 Q CA -0.690 55.142 55.803 0.048 0.000 0.885 847 Q CB 2.914 31.675 28.738 0.037 0.000 1.379 847 Q HN 0.539 nan 8.270 nan 0.000 0.408 848 V N 5.357 125.315 119.914 0.074 0.000 2.398 848 V HA 0.577 4.763 4.120 0.110 0.000 0.286 848 V C -0.144 175.984 176.094 0.057 0.000 1.026 848 V CA -0.334 61.998 62.300 0.053 0.000 0.868 848 V CB 1.339 33.201 31.823 0.065 0.000 0.982 848 V HN 0.655 nan 8.190 nan 0.000 0.443 849 I N 3.053 123.639 120.570 0.027 0.000 2.689 849 I HA 0.465 4.701 4.170 0.110 0.000 0.299 849 I C -0.045 176.064 176.117 -0.013 0.000 1.059 849 I CA -0.674 60.636 61.300 0.017 0.000 1.055 849 I CB 2.590 40.596 38.000 0.010 0.000 1.243 849 I HN 0.598 nan 8.210 nan 0.000 0.425 850 E N 3.458 123.630 120.200 -0.047 0.000 2.301 850 E HA 0.691 5.107 4.350 0.110 0.000 0.275 850 E C -1.134 175.372 176.600 -0.157 0.000 1.030 850 E CA -0.377 55.923 56.400 -0.167 0.000 0.852 850 E CB 1.474 31.026 29.700 -0.246 0.000 1.060 850 E HN 0.712 nan 8.360 nan 0.000 0.401 851 A N 3.895 126.594 122.820 -0.202 0.000 2.612 851 A HA 0.359 4.745 4.320 0.110 0.000 0.293 851 A C -1.647 175.842 177.584 -0.158 0.000 1.075 851 A CA -0.890 51.071 52.037 -0.126 0.000 0.680 851 A CB 1.534 20.507 19.000 -0.045 0.000 1.279 851 A HN 0.624 nan 8.150 nan 0.000 0.411 852 D N 1.190 121.528 120.400 -0.103 0.000 2.232 852 D HA 0.573 5.279 4.640 0.110 0.000 0.242 852 D C -0.163 176.051 176.300 -0.142 0.000 1.093 852 D CA 0.462 54.345 54.000 -0.194 0.000 0.845 852 D CB 1.812 42.497 40.800 -0.193 0.000 1.124 852 D HN 0.788 nan 8.370 nan 0.000 0.467 853 A N 2.719 125.389 122.820 -0.251 0.000 2.318 853 A HA 0.582 4.968 4.320 0.110 0.000 0.317 853 A C -1.000 176.479 177.584 -0.175 0.000 1.159 853 A CA -0.672 51.332 52.037 -0.056 0.000 0.799 853 A CB 0.374 19.267 19.000 -0.178 0.000 1.194 853 A HN 0.394 nan 8.150 nan 0.000 0.479 854 F N 1.923 122.018 119.950 0.242 0.000 2.334 854 F HA 0.518 5.111 4.527 0.111 0.000 0.367 854 F C 1.315 177.261 175.800 0.244 0.000 1.115 854 F CA 0.408 58.514 58.000 0.176 0.000 1.116 854 F CB 1.403 40.468 39.000 0.109 0.000 1.230 854 F HN 0.995 nan 8.300 nan 0.000 0.484 855 G N 3.199 112.151 108.800 0.252 0.000 2.182 855 G HA2 -0.317 3.709 3.960 0.110 0.000 0.248 855 G HA3 -0.317 3.709 3.960 0.110 0.000 0.248 855 G C 0.806 175.865 174.900 0.265 0.000 1.042 855 G CA 0.255 45.486 45.100 0.220 0.000 0.775 855 G HN 0.767 nan 8.290 nan 0.000 0.501 856 I N 0.076 120.717 120.570 0.117 0.000 3.111 856 I HA 0.176 4.412 4.170 0.110 0.000 0.272 856 I C 0.987 177.077 176.117 -0.044 0.000 1.268 856 I CA 1.132 62.373 61.300 -0.099 0.000 1.467 856 I CB 0.062 37.706 38.000 -0.594 0.000 1.087 856 I HN 0.509 nan 8.210 nan 0.000 0.467 857 D N -2.013 118.380 120.400 -0.011 0.000 2.636 857 D HA 0.174 4.880 4.640 0.110 0.000 0.275 857 D C 0.472 176.770 176.300 -0.004 0.000 1.130 857 D CA -0.751 53.236 54.000 -0.021 0.000 1.031 857 D CB 0.659 41.432 40.800 -0.044 0.000 1.451 857 D HN -0.282 nan 8.370 nan 0.000 0.505 858 K N -1.072 119.316 120.400 -0.020 0.000 2.281 858 K HA -0.096 4.290 4.320 0.110 0.000 0.203 858 K C 1.523 178.118 176.600 -0.007 0.000 1.046 858 K CA 1.701 57.979 56.287 -0.015 0.000 0.938 858 K CB -0.409 32.073 32.500 -0.030 0.000 0.737 858 K HN 0.694 nan 8.250 nan 0.000 0.458 859 T N -2.026 112.522 114.554 -0.009 0.000 3.072 859 T HA 0.074 4.490 4.350 0.110 0.000 0.266 859 T C 1.147 175.853 174.700 0.010 0.000 1.127 859 T CA 0.617 62.715 62.100 -0.005 0.000 1.107 859 T CB -0.169 68.692 68.868 -0.012 0.000 0.910 859 T HN 0.216 nan 8.240 nan 0.000 0.513 860 A N 0.974 123.807 122.820 0.022 0.000 2.816 860 A HA -0.172 4.214 4.320 0.110 0.000 0.270 860 A C 0.951 178.567 177.584 0.054 0.000 1.413 860 A CA 1.322 53.388 52.037 0.048 0.000 0.866 860 A CB -2.750 16.277 19.000 0.044 0.000 1.032 860 A HN 1.172 nan 8.150 nan 0.000 0.642 861 T N -3.506 111.063 114.554 0.025 0.000 2.888 861 T HA 0.560 4.976 4.350 0.110 0.000 0.283 861 T C 0.510 175.186 174.700 -0.040 0.000 1.013 861 T CA -0.227 61.878 62.100 0.008 0.000 0.938 861 T CB 1.366 70.224 68.868 -0.016 0.000 1.298 861 T HN 1.458 nan 8.240 nan 0.000 0.580 862 C N 1.250 120.481 119.300 -0.115 0.000 2.285 862 C HA 0.728 5.254 4.460 0.110 0.000 0.335 862 C C 0.260 175.096 174.990 -0.257 0.000 1.267 862 C CA -0.650 58.170 59.018 -0.330 0.000 1.762 862 C CB -1.077 26.409 27.740 -0.423 0.000 2.365 862 C HN 0.949 nan 8.230 nan 0.000 0.527 863 R N 3.966 124.304 120.500 -0.271 0.000 2.637 863 R HA 0.511 4.917 4.340 0.110 0.000 0.291 863 R C -0.447 175.729 176.300 -0.206 0.000 0.963 863 R CA -0.245 55.745 56.100 -0.184 0.000 0.901 863 R CB 1.442 31.662 30.300 -0.134 0.000 1.160 863 R HN 0.759 nan 8.270 nan 0.000 0.457 864 T N 3.888 118.345 114.554 -0.161 0.000 2.794 864 T HA 0.332 4.748 4.350 0.110 0.000 0.296 864 T C -0.127 174.490 174.700 -0.140 0.000 0.949 864 T CA -0.447 61.515 62.100 -0.230 0.000 1.101 864 T CB 0.835 69.519 68.868 -0.307 0.000 0.905 864 T HN 0.439 nan 8.240 nan 0.000 0.516 865 V N 0.177 119.986 119.914 -0.174 0.000 3.126 865 V HA 1.026 5.212 4.120 0.110 0.000 0.314 865 V C -0.467 175.593 176.094 -0.057 0.000 1.138 865 V CA -1.614 60.649 62.300 -0.063 0.000 1.034 865 V CB 1.654 33.419 31.823 -0.097 0.000 1.075 865 V HN 0.958 nan 8.190 nan 0.000 0.442 866 A N 1.173 124.008 122.820 0.027 0.000 2.324 866 A HA 0.904 5.290 4.320 0.110 0.000 0.330 866 A C -0.714 176.857 177.584 -0.021 0.000 1.165 866 A CA -0.681 51.374 52.037 0.030 0.000 0.813 866 A CB 1.525 20.565 19.000 0.067 0.000 1.197 866 A HN 1.479 nan 8.150 nan 0.000 0.484 867 V N 2.152 122.053 119.914 -0.023 0.000 2.577 867 V HA 0.431 4.617 4.120 0.110 0.000 0.303 867 V C -0.164 175.917 176.094 -0.022 0.000 1.042 867 V CA -0.725 61.562 62.300 -0.022 0.000 0.872 867 V CB 1.720 33.539 31.823 -0.006 0.000 0.998 867 V HN 0.939 nan 8.190 nan 0.000 0.423 868 K N 6.365 126.744 120.400 -0.035 0.000 2.235 868 K HA 0.868 5.254 4.320 0.110 0.000 0.266 868 K C -0.714 175.870 176.600 -0.025 0.000 0.980 868 K CA -0.547 55.720 56.287 -0.034 0.000 0.849 868 K CB 1.241 33.705 32.500 -0.060 0.000 1.098 868 K HN 0.867 nan 8.250 nan 0.000 0.445 869 M N 2.968 122.562 119.600 -0.009 0.000 2.578 869 M HA 0.371 4.917 4.480 0.110 0.000 0.276 869 M C -1.510 174.794 176.300 0.007 0.000 1.245 869 M CA -1.060 54.238 55.300 -0.003 0.000 0.871 869 M CB 1.341 33.947 32.600 0.010 0.000 1.722 869 M HN 0.335 nan 8.290 nan 0.000 0.473 875 T N 0.888 115.454 114.554 0.019 0.000 2.930 875 T HA 0.226 4.642 4.350 0.110 0.000 0.306 875 T C 1.319 176.086 174.700 0.113 0.000 1.045 875 T CA 0.223 62.321 62.100 -0.004 0.000 1.134 875 T CB 0.295 69.161 68.868 -0.003 0.000 0.961 875 T HN 0.373 nan 8.240 nan 0.000 0.545 876 H N 1.625 120.702 119.070 0.012 0.000 2.421 876 H HA -0.063 4.559 4.556 0.110 0.000 0.298 876 H C 2.568 177.934 175.328 0.064 0.000 1.087 876 H CA 1.691 57.752 56.048 0.021 0.000 1.330 876 H CB -0.538 29.213 29.762 -0.018 0.000 1.388 876 H HN 0.647 nan 8.280 nan 0.000 0.526 877 S N 0.462 116.256 115.700 0.158 0.000 2.423 877 S HA -0.119 4.417 4.470 0.110 0.000 0.231 877 S C 1.808 176.454 174.600 0.077 0.000 1.014 877 S CA 1.031 59.288 58.200 0.095 0.000 0.965 877 S CB -0.030 63.202 63.200 0.053 0.000 0.785 877 S HN 0.516 nan 8.310 nan 0.000 0.495 878 E N 0.255 120.507 120.200 0.087 0.000 2.107 878 E HA -0.145 4.271 4.350 0.110 0.000 0.191 878 E C 1.953 178.594 176.600 0.067 0.000 0.982 878 E CA 1.250 57.685 56.400 0.060 0.000 0.809 878 E CB -0.301 29.434 29.700 0.058 0.000 0.756 878 E HN 0.820 nan 8.360 nan 0.000 0.459 879 H N 1.141 120.225 119.070 0.023 0.000 2.326 879 H HA 0.034 4.656 4.556 0.110 0.000 0.301 879 H C 2.019 177.329 175.328 -0.029 0.000 1.081 879 H CA 1.529 57.577 56.048 -0.001 0.000 1.334 879 H CB 0.250 30.018 29.762 0.010 0.000 1.385 879 H HN -0.092 nan 8.280 nan 0.000 0.504 880 R N -0.178 120.378 120.500 0.093 0.000 2.120 880 R HA -0.058 4.348 4.340 0.110 0.000 0.234 880 R C 2.459 178.727 176.300 -0.054 0.000 1.123 880 R CA 0.856 56.965 56.100 0.015 0.000 0.975 880 R CB -0.154 30.174 30.300 0.047 0.000 0.866 880 R HN 0.395 nan 8.270 nan 0.000 0.446 881 A N 1.094 123.888 122.820 -0.043 0.000 1.873 881 A HA -0.134 4.252 4.320 0.110 0.000 0.215 881 A C 2.028 179.552 177.584 -0.100 0.000 1.186 881 A CA 0.905 52.906 52.037 -0.060 0.000 0.616 881 A CB -0.443 18.534 19.000 -0.039 0.000 0.823 881 A HN 0.217 nan 8.150 nan 0.000 0.442 882 L N -0.970 120.177 121.223 -0.127 0.000 2.083 882 L HA -0.115 4.291 4.340 0.110 0.000 0.209 882 L C 2.310 179.061 176.870 -0.199 0.000 1.083 882 L CA 1.785 56.531 54.840 -0.158 0.000 0.752 882 L CB -0.484 41.472 42.059 -0.173 0.000 0.899 882 L HN 0.282 nan 8.230 nan 0.000 0.433 883 M N -1.335 118.115 119.600 -0.249 0.000 2.175 883 M HA -0.140 4.406 4.480 0.110 0.000 0.264 883 M C 2.371 178.578 176.300 -0.156 0.000 1.063 883 M CA 1.433 56.591 55.300 -0.237 0.000 1.119 883 M CB -1.092 31.364 32.600 -0.240 0.000 1.377 883 M HN 0.273 nan 8.290 nan 0.000 0.415 884 S N 0.195 115.821 115.700 -0.124 0.000 2.359 884 S HA -0.201 4.335 4.470 0.110 0.000 0.224 884 S C 1.817 176.353 174.600 -0.107 0.000 1.035 884 S CA 1.566 59.706 58.200 -0.099 0.000 1.018 884 S CB -0.321 62.828 63.200 -0.086 0.000 0.876 884 S HN 0.511 nan 8.310 nan 0.000 0.448 885 E N 0.584 120.715 120.200 -0.116 0.000 2.085 885 E HA -0.210 4.206 4.350 0.110 0.000 0.194 885 E C 2.087 178.611 176.600 -0.126 0.000 0.994 885 E CA 1.191 57.520 56.400 -0.119 0.000 0.801 885 E CB -0.194 29.433 29.700 -0.121 0.000 0.743 885 E HN 0.321 nan 8.360 nan 0.000 0.453 886 L N 1.481 122.618 121.223 -0.143 0.000 1.989 886 L HA -0.207 4.199 4.340 0.110 0.000 0.211 886 L C 1.950 178.734 176.870 -0.145 0.000 1.071 886 L CA 2.044 56.786 54.840 -0.163 0.000 0.749 886 L CB -0.419 41.531 42.059 -0.182 0.000 0.890 886 L HN -0.029 nan 8.230 nan 0.000 0.431 887 K N -0.465 119.877 120.400 -0.097 0.000 2.147 887 K HA -0.111 4.275 4.320 0.110 0.000 0.205 887 K C 2.078 178.659 176.600 -0.031 0.000 1.049 887 K CA 1.803 58.064 56.287 -0.043 0.000 0.936 887 K CB -0.298 32.187 32.500 -0.025 0.000 0.722 887 K HN 0.417 nan 8.250 nan 0.000 0.446 888 I N 0.894 121.428 120.570 -0.058 0.000 2.394 888 I HA -0.237 3.998 4.170 0.110 0.000 0.251 888 I C 2.004 178.123 176.117 0.003 0.000 1.136 888 I CA 0.990 62.271 61.300 -0.032 0.000 1.425 888 I CB -0.172 37.785 38.000 -0.072 0.000 1.079 888 I HN 0.127 nan 8.210 nan 0.000 0.425 889 L N 0.335 121.520 121.223 -0.063 0.000 2.109 889 L HA -0.158 4.248 4.340 0.110 0.000 0.207 889 L C 2.474 179.296 176.870 -0.079 0.000 1.086 889 L CA 1.249 56.043 54.840 -0.077 0.000 0.760 889 L CB -0.309 41.659 42.059 -0.152 0.000 0.910 889 L HN 0.194 nan 8.230 nan 0.000 0.437 890 I N -0.963 119.526 120.570 -0.136 0.000 2.252 890 I HA -0.311 3.925 4.170 0.110 0.000 0.245 890 I C 2.574 178.759 176.117 0.113 0.000 1.102 890 I CA 1.182 62.427 61.300 -0.092 0.000 1.385 890 I CB -0.399 37.527 38.000 -0.124 0.000 1.064 890 I HN 0.306 nan 8.210 nan 0.000 0.414 891 H N 1.729 120.806 119.070 0.011 0.000 2.253 891 H HA -0.172 4.450 4.556 0.110 0.000 0.296 891 H C 2.205 177.556 175.328 0.038 0.000 1.067 891 H CA 2.213 58.276 56.048 0.026 0.000 1.245 891 H CB -0.308 29.448 29.762 -0.011 0.000 1.364 891 H HN 0.129 nan 8.280 nan 0.000 0.494 892 I N 0.090 120.690 120.570 0.050 0.000 2.229 892 I HA -0.267 3.969 4.170 0.110 0.000 0.250 892 I C 1.686 177.887 176.117 0.140 0.000 1.096 892 I CA 1.213 62.499 61.300 -0.023 0.000 1.358 892 I CB -0.981 37.041 38.000 0.037 0.000 1.047 892 I HN 0.731 nan 8.210 nan 0.000 0.422 893 G N -0.386 108.536 108.800 0.203 0.000 2.615 893 G HA2 -0.286 3.740 3.960 0.110 0.000 0.218 893 G HA3 -0.286 3.740 3.960 0.110 0.000 0.218 893 G C -0.417 174.690 174.900 0.345 0.000 1.339 893 G CA 0.127 45.404 45.100 0.294 0.000 0.884 893 G HN 0.579 nan 8.290 nan 0.000 0.559 894 H N 0.270 119.442 119.070 0.170 0.000 2.496 894 H HA 0.800 5.423 4.556 0.111 0.000 0.342 894 H C -0.120 175.092 175.328 -0.194 0.000 1.170 894 H CA 0.141 56.206 56.048 0.028 0.000 1.274 894 H CB 1.328 31.096 29.762 0.011 0.000 1.538 894 H HN 0.932 nan 8.280 nan 0.000 0.542 895 H N 4.165 122.430 119.070 -1.341 0.000 3.139 895 H HA 0.008 4.630 4.556 0.110 0.000 0.325 895 H C -0.379 174.376 175.328 -0.955 0.000 1.146 895 H CA -0.569 54.761 56.048 -1.198 0.000 1.351 895 H CB 1.180 30.051 29.762 -1.486 0.000 2.005 895 H HN 0.691 nan 8.280 nan 0.000 0.517 896 L N 4.174 124.941 121.223 -0.759 0.000 2.191 896 L HA -0.037 4.369 4.340 0.110 0.000 0.212 896 L C 0.446 177.260 176.870 -0.095 0.000 1.103 896 L CA 1.945 56.597 54.840 -0.313 0.000 0.769 896 L CB -0.309 41.608 42.059 -0.238 0.000 0.908 896 L HN 0.553 nan 8.230 nan 0.000 0.438 897 N N -1.492 117.293 118.700 0.140 0.000 2.378 897 N HA 0.242 5.048 4.740 0.110 0.000 0.243 897 N C -1.238 174.255 175.510 -0.029 0.000 1.137 897 N CA -0.222 52.863 53.050 0.058 0.000 0.862 897 N CB 0.734 39.253 38.487 0.054 0.000 1.116 897 N HN 0.025 nan 8.380 nan 0.000 0.499 898 V N 0.606 120.487 119.914 -0.055 0.000 2.851 898 V HA 0.181 4.367 4.120 0.110 0.000 0.307 898 V C -0.166 175.899 176.094 -0.049 0.000 1.129 898 V CA -0.966 61.302 62.300 -0.052 0.000 0.932 898 V CB 2.501 34.301 31.823 -0.039 0.000 1.024 898 V HN -0.210 nan 8.190 nan 0.000 0.426 899 V N 5.271 125.164 119.914 -0.035 0.000 2.458 899 V HA 0.093 4.279 4.120 0.110 0.000 0.287 899 V C 0.494 176.580 176.094 -0.013 0.000 1.009 899 V CA 0.024 62.301 62.300 -0.038 0.000 1.091 899 V CB -0.106 31.678 31.823 -0.066 0.000 0.960 899 V HN 0.809 nan 8.190 nan 0.000 0.476 900 N N 3.874 122.587 118.700 0.022 0.000 2.498 900 N HA 0.324 5.130 4.740 0.110 0.000 0.287 900 N C -0.358 175.179 175.510 0.046 0.000 1.097 900 N CA -0.685 52.410 53.050 0.075 0.000 0.973 900 N CB 1.988 40.605 38.487 0.217 0.000 1.153 900 N HN 0.525 nan 8.380 nan 0.000 0.472 901 L N 2.117 123.352 121.223 0.020 0.000 2.455 901 L HA 0.102 4.508 4.340 0.110 0.000 0.272 901 L C 0.701 177.623 176.870 0.087 0.000 1.174 901 L CA 0.492 55.300 54.840 -0.053 0.000 0.869 901 L CB 0.222 42.109 42.059 -0.286 0.000 1.130 901 L HN 0.566 nan 8.230 nan 0.000 0.474 902 L N 4.414 125.679 121.223 0.069 0.000 2.537 902 L HA 0.519 4.925 4.340 0.110 0.000 0.224 902 L C 0.945 177.935 176.870 0.200 0.000 1.065 902 L CA 0.400 55.312 54.840 0.120 0.000 0.860 902 L CB 0.043 42.086 42.059 -0.027 0.000 1.086 902 L HN 0.861 nan 8.230 nan 0.000 0.482 903 G N -0.530 108.359 108.800 0.149 0.000 2.320 903 G HA2 0.605 4.631 3.960 0.110 0.000 0.296 903 G HA3 0.605 4.631 3.960 0.110 0.000 0.296 903 G C -2.207 172.788 174.900 0.159 0.000 1.306 903 G CA 0.094 45.345 45.100 0.252 0.000 0.836 903 G HN 0.088 nan 8.290 nan 0.000 0.517 904 A N -1.613 121.364 122.820 0.263 0.000 2.589 904 A HA 0.649 5.035 4.320 0.110 0.000 0.296 904 A C -1.007 176.717 177.584 0.232 0.000 1.062 904 A CA -0.275 51.874 52.037 0.186 0.000 0.686 904 A CB 1.114 20.187 19.000 0.122 0.000 1.282 904 A HN 1.694 nan 8.150 nan 0.000 0.404 905 C N 2.190 121.576 119.300 0.144 0.000 2.264 905 C HA 0.630 5.156 4.460 0.110 0.000 0.322 905 C C 1.578 176.599 174.990 0.051 0.000 1.210 905 C CA 0.319 59.414 59.018 0.129 0.000 1.539 905 C CB -0.335 27.478 27.740 0.122 0.000 2.167 905 C HN 1.001 nan 8.230 nan 0.000 0.463 906 T N -0.872 113.707 114.554 0.042 0.000 2.989 906 T HA 0.097 4.513 4.350 0.110 0.000 0.250 906 T C 0.607 175.318 174.700 0.017 0.000 0.981 906 T CA -0.176 61.906 62.100 -0.030 0.000 0.980 906 T CB -0.032 68.716 68.868 -0.200 0.000 1.133 906 T HN 0.728 nan 8.240 nan 0.000 0.489 907 K N 2.550 122.982 120.400 0.053 0.000 2.469 907 K HA 0.290 4.676 4.320 0.110 0.000 0.274 907 K C -2.708 173.912 176.600 0.033 0.000 0.983 907 K CA -1.170 55.146 56.287 0.049 0.000 0.974 907 K CB -0.695 31.840 32.500 0.058 0.000 0.913 907 K HN 0.036 nan 8.250 nan 0.000 0.493 908 P HA 0.025 nan 4.420 nan 0.000 0.268 908 P C 0.486 177.795 177.300 0.014 0.000 1.208 908 P CA 0.610 63.718 63.100 0.014 0.000 0.777 908 P CB 0.745 32.448 31.700 0.006 0.000 0.875 909 G N -0.283 108.525 108.800 0.012 0.000 2.624 909 G HA2 0.157 4.183 3.960 0.110 0.000 0.190 909 G HA3 0.157 4.183 3.960 0.110 0.000 0.190 909 G C 0.197 175.105 174.900 0.014 0.000 1.008 909 G CA -0.031 45.075 45.100 0.011 0.000 0.731 909 G HN 0.957 nan 8.290 nan 0.000 0.478 910 G N -0.350 108.462 108.800 0.021 0.000 2.619 910 G HA2 0.763 4.789 3.960 0.110 0.000 0.305 910 G HA3 0.763 4.789 3.960 0.110 0.000 0.305 910 G C -3.025 171.897 174.900 0.036 0.000 1.330 910 G CA 0.092 45.208 45.100 0.026 0.000 0.789 910 G HN 0.415 nan 8.290 nan 0.000 0.487 911 P HA 0.381 nan 4.420 nan 0.000 0.274 911 P C -0.641 176.688 177.300 0.049 0.000 1.237 911 P CA -0.497 62.633 63.100 0.051 0.000 0.793 911 P CB 1.512 33.237 31.700 0.043 0.000 0.977 912 L N 2.605 123.862 121.223 0.057 0.000 2.418 912 L HA 0.228 4.634 4.340 0.110 0.000 0.274 912 L C -0.148 176.714 176.870 -0.014 0.000 1.135 912 L CA 0.646 55.491 54.840 0.008 0.000 0.870 912 L CB -0.645 41.382 42.059 -0.054 0.000 1.154 912 L HN 0.294 nan 8.230 nan 0.000 0.462 913 M N 5.586 125.184 119.600 -0.005 0.000 2.253 913 M HA 0.434 4.980 4.480 0.110 0.000 0.314 913 M C -0.993 175.301 176.300 -0.011 0.000 1.019 913 M CA -0.771 54.530 55.300 0.002 0.000 0.932 913 M CB 2.047 34.672 32.600 0.041 0.000 1.606 913 M HN 0.216 nan 8.290 nan 0.000 0.430 914 V N 5.083 124.974 119.914 -0.037 0.000 2.370 914 V HA 0.498 4.684 4.120 0.110 0.000 0.279 914 V C -0.200 175.867 176.094 -0.044 0.000 1.029 914 V CA -0.478 61.789 62.300 -0.056 0.000 0.870 914 V CB 1.299 33.066 31.823 -0.093 0.000 0.984 914 V HN 0.699 nan 8.190 nan 0.000 0.451 915 I N 5.200 125.748 120.570 -0.036 0.000 2.354 915 I HA 0.656 4.892 4.170 0.110 0.000 0.292 915 I C 0.451 176.534 176.117 -0.056 0.000 0.989 915 I CA -0.144 61.129 61.300 -0.046 0.000 1.188 915 I CB 1.963 39.927 38.000 -0.060 0.000 1.342 915 I HN 0.748 nan 8.210 nan 0.000 0.457 916 T N 1.051 115.575 114.554 -0.050 0.000 2.742 916 T HA 0.467 4.883 4.350 0.110 0.000 0.282 916 T C -0.448 174.244 174.700 -0.014 0.000 1.025 916 T CA -0.999 61.080 62.100 -0.036 0.000 1.020 916 T CB 1.526 70.364 68.868 -0.049 0.000 1.317 916 T HN 0.652 nan 8.240 nan 0.000 0.538 917 E N 0.248 120.449 120.200 0.002 0.000 2.392 917 E HA 0.404 4.820 4.350 0.110 0.000 0.259 917 E C -1.192 175.447 176.600 0.064 0.000 1.108 917 E CA -0.869 55.546 56.400 0.025 0.000 0.916 917 E CB 0.430 30.139 29.700 0.016 0.000 0.989 917 E HN 0.497 nan 8.360 nan 0.000 0.432 918 F N 1.547 121.447 119.950 -0.085 0.000 2.436 918 F HA 0.362 4.956 4.527 0.111 0.000 0.340 918 F C -1.094 174.650 175.800 -0.094 0.000 1.113 918 F CA -1.438 56.506 58.000 -0.093 0.000 1.022 918 F CB 1.100 40.041 39.000 -0.097 0.000 1.128 918 F HN 0.486 nan 8.300 nan 0.000 0.466 919 C N 7.722 126.532 119.300 -0.817 0.000 2.225 919 C HA 0.256 4.782 4.460 0.110 0.000 0.323 919 C C 1.382 175.684 174.990 -1.145 0.000 1.164 919 C CA -0.893 57.702 59.018 -0.706 0.000 1.565 919 C CB -0.179 27.339 27.740 -0.370 0.000 2.124 919 C HN 1.003 nan 8.230 nan 0.000 0.461 920 K N 1.337 121.092 120.400 -1.076 0.000 2.281 920 K HA -0.115 4.271 4.320 0.110 0.000 0.203 920 K C 0.632 176.806 176.600 -0.710 0.000 1.046 920 K CA 1.918 57.650 56.287 -0.924 0.000 0.938 920 K CB -0.189 31.900 32.500 -0.685 0.000 0.737 920 K HN 0.646 nan 8.250 nan 0.000 0.458 921 F N 1.311 121.100 119.950 -0.269 0.000 2.727 921 F HA 0.263 4.857 4.527 0.111 0.000 0.302 921 F C 1.341 177.065 175.800 -0.126 0.000 1.097 921 F CA 0.183 58.079 58.000 -0.175 0.000 1.330 921 F CB 0.685 39.517 39.000 -0.280 0.000 1.084 921 F HN 0.336 nan 8.300 nan 0.000 0.578 922 G N 1.559 110.336 108.800 -0.038 0.000 2.698 922 G HA2 -0.342 3.684 3.960 0.110 0.000 0.233 922 G HA3 -0.342 3.684 3.960 0.110 0.000 0.233 922 G C -0.374 174.549 174.900 0.039 0.000 1.352 922 G CA -0.390 44.725 45.100 0.026 0.000 0.879 922 G HN 0.618 nan 8.290 nan 0.000 0.567 923 N N -0.420 118.336 118.700 0.093 0.000 2.492 923 N HA 0.345 5.151 4.740 0.110 0.000 0.260 923 N C 1.351 176.897 175.510 0.059 0.000 1.215 923 N CA 0.078 53.176 53.050 0.080 0.000 0.923 923 N CB 0.929 39.475 38.487 0.098 0.000 1.092 923 N HN 0.806 nan 8.380 nan 0.000 0.448 924 L N 2.000 123.232 121.223 0.016 0.000 2.079 924 L HA -0.135 4.271 4.340 0.110 0.000 0.210 924 L C 2.352 179.262 176.870 0.066 0.000 1.081 924 L CA 1.633 56.479 54.840 0.011 0.000 0.752 924 L CB -1.234 40.788 42.059 -0.062 0.000 0.896 924 L HN 0.915 nan 8.230 nan 0.000 0.433 925 S N -1.839 113.896 115.700 0.058 0.000 2.356 925 S HA -0.204 4.332 4.470 0.110 0.000 0.223 925 S C 1.934 176.561 174.600 0.044 0.000 1.032 925 S CA 2.005 60.240 58.200 0.058 0.000 1.005 925 S CB -0.340 62.904 63.200 0.074 0.000 0.867 925 S HN 0.615 nan 8.310 nan 0.000 0.449 926 T N 0.551 115.139 114.554 0.057 0.000 2.737 926 T HA -0.066 4.350 4.350 0.110 0.000 0.265 926 T C 1.484 176.216 174.700 0.054 0.000 1.038 926 T CA 1.513 63.643 62.100 0.050 0.000 1.144 926 T CB -0.651 68.255 68.868 0.063 0.000 0.866 926 T HN 0.583 nan 8.240 nan 0.000 0.434 927 Y N 2.069 122.357 120.300 -0.020 0.000 2.081 927 Y HA -0.148 4.467 4.550 0.108 0.000 0.280 927 Y C 2.048 177.913 175.900 -0.059 0.000 1.163 927 Y CA 1.208 59.288 58.100 -0.035 0.000 1.135 927 Y CB -0.673 37.753 38.460 -0.058 0.000 0.970 927 Y HN 0.111 nan 8.280 nan 0.000 0.498 928 L N -0.236 120.929 121.223 -0.097 0.000 2.079 928 L HA -0.263 4.143 4.340 0.110 0.000 0.210 928 L C 2.636 179.354 176.870 -0.254 0.000 1.081 928 L CA 1.616 56.329 54.840 -0.212 0.000 0.752 928 L CB -0.573 41.420 42.059 -0.109 0.000 0.896 928 L HN 0.211 nan 8.230 nan 0.000 0.433 929 R N -0.014 120.390 120.500 -0.160 0.000 2.096 929 R HA -0.137 4.269 4.340 0.110 0.000 0.235 929 R C 2.383 178.588 176.300 -0.158 0.000 1.127 929 R CA 1.704 57.723 56.100 -0.135 0.000 0.968 929 R CB -0.351 29.910 30.300 -0.065 0.000 0.861 929 R HN 0.440 nan 8.270 nan 0.000 0.440 930 S N 0.089 115.678 115.700 -0.184 0.000 2.607 930 S HA 0.068 4.604 4.470 0.110 0.000 0.224 930 S C 1.180 175.638 174.600 -0.237 0.000 0.969 930 S CA 0.453 58.548 58.200 -0.175 0.000 0.927 930 S CB 0.291 63.407 63.200 -0.141 0.000 0.772 930 S HN 0.063 nan 8.310 nan 0.000 0.533 931 K N 0.933 121.144 120.400 -0.315 0.000 2.374 931 K HA 0.326 4.712 4.320 0.110 0.000 0.202 931 K C 1.576 178.048 176.600 -0.214 0.000 1.040 931 K CA -0.128 55.984 56.287 -0.291 0.000 1.085 931 K CB 0.016 32.266 32.500 -0.417 0.000 0.873 931 K HN 0.374 nan 8.250 nan 0.000 0.539 932 R N 1.001 121.362 120.500 -0.230 0.000 2.091 932 R HA -0.088 4.318 4.340 0.110 0.000 0.238 932 R C 1.203 177.435 176.300 -0.113 0.000 1.136 932 R CA 1.669 57.633 56.100 -0.226 0.000 0.959 932 R CB -0.282 29.911 30.300 -0.178 0.000 0.856 932 R HN 0.269 nan 8.270 nan 0.000 0.437 933 N N 0.323 118.971 118.700 -0.087 0.000 2.515 933 N HA -0.053 4.753 4.740 0.110 0.000 0.191 933 N C -0.304 175.157 175.510 -0.083 0.000 1.182 933 N CA 0.337 53.351 53.050 -0.060 0.000 0.879 933 N CB 0.358 38.821 38.487 -0.040 0.000 0.984 933 N HN 0.267 nan 8.380 nan 0.000 0.453 934 E N 0.150 120.289 120.200 -0.102 0.000 3.729 934 E HA 0.096 4.512 4.350 0.110 0.000 0.195 934 E C -1.383 175.092 176.600 -0.208 0.000 1.005 934 E CA -0.275 56.030 56.400 -0.159 0.000 1.356 934 E CB 0.501 30.212 29.700 0.019 0.000 1.138 934 E HN 0.143 nan 8.360 nan 0.000 0.450 935 F N 1.609 121.325 119.950 -0.391 0.000 2.551 935 F HA 0.569 5.159 4.527 0.105 0.000 0.316 935 F C -1.163 174.395 175.800 -0.403 0.000 1.089 935 F CA -1.072 56.700 58.000 -0.381 0.000 0.915 935 F CB 1.438 40.215 39.000 -0.372 0.000 1.186 935 F HN -0.152 nan 8.300 nan 0.000 0.456 936 V N 3.724 122.868 119.914 -1.283 0.000 2.760 936 V HA 0.561 4.747 4.120 0.110 0.000 0.309 936 V C -2.670 172.580 176.094 -1.408 0.000 1.077 936 V CA -1.927 59.689 62.300 -1.140 0.000 0.910 936 V CB 1.648 32.829 31.823 -1.069 0.000 1.008 936 V HN 0.615 nan 8.190 nan 0.000 0.424 937 P HA -0.031 nan 4.420 nan 0.000 0.205 937 P C 0.436 177.486 177.300 -0.416 0.000 1.193 937 P CA 1.444 64.299 63.100 -0.408 0.000 0.929 937 P CB -0.278 31.390 31.700 -0.053 0.000 0.772 938 Y N -0.134 120.115 120.300 -0.086 0.000 2.536 938 Y HA -0.012 4.603 4.550 0.109 0.000 0.354 938 Y C 0.970 176.826 175.900 -0.074 0.000 1.266 938 Y CA -0.865 57.199 58.100 -0.060 0.000 1.494 938 Y CB -1.046 37.388 38.460 -0.042 0.000 1.355 938 Y HN -0.142 nan 8.280 nan 0.000 0.683 998 D N 1.159 121.408 120.400 -0.252 0.000 2.705 998 D HA -0.188 4.518 4.640 0.110 0.000 0.240 998 D C -0.889 175.407 176.300 -0.008 0.000 1.137 998 D CA 0.628 54.566 54.000 -0.103 0.000 0.677 998 D CB -1.307 39.466 40.800 -0.045 0.000 1.049 998 D HN 0.243 nan 8.370 nan 0.000 0.427 999 F N -0.170 119.712 119.950 -0.113 0.000 2.429 999 F HA 0.299 4.893 4.527 0.111 0.000 0.348 999 F C 1.122 176.735 175.800 -0.311 0.000 1.109 999 F CA -1.416 56.481 58.000 -0.172 0.000 1.232 999 F CB 0.669 39.576 39.000 -0.155 0.000 1.157 999 F HN 0.032 nan 8.300 nan 0.000 0.564 1000 L N 3.421 124.565 121.223 -0.131 0.000 2.375 1000 L HA 0.449 4.855 4.340 0.110 0.000 0.271 1000 L C 0.119 176.732 176.870 -0.428 0.000 1.107 1000 L CA 0.181 54.818 54.840 -0.338 0.000 0.806 1000 L CB 1.377 43.400 42.059 -0.059 0.000 1.146 1000 L HN 0.708 nan 8.230 nan 0.000 0.447 1001 T N 1.122 115.464 114.554 -0.354 0.000 2.865 1001 T HA 0.279 4.695 4.350 0.110 0.000 0.294 1001 T C 0.946 175.595 174.700 -0.084 0.000 1.119 1001 T CA -0.690 61.195 62.100 -0.359 0.000 1.007 1001 T CB 0.571 69.405 68.868 -0.057 0.000 1.225 1001 T HN 0.661 nan 8.240 nan 0.000 0.515 1002 L N 0.444 121.574 121.223 -0.154 0.000 2.081 1002 L HA -0.099 4.307 4.340 0.110 0.000 0.212 1002 L C 2.699 179.626 176.870 0.095 0.000 1.080 1002 L CA 2.402 57.315 54.840 0.122 0.000 0.754 1002 L CB -0.371 41.749 42.059 0.101 0.000 0.893 1002 L HN 1.028 nan 8.230 nan 0.000 0.433 1003 E N -1.059 119.153 120.200 0.021 0.000 2.110 1003 E HA -0.279 4.137 4.350 0.110 0.000 0.193 1003 E C 1.936 178.445 176.600 -0.152 0.000 0.988 1003 E CA 1.440 57.808 56.400 -0.054 0.000 0.804 1003 E CB -0.049 29.585 29.700 -0.109 0.000 0.745 1003 E HN 0.582 nan 8.360 nan 0.000 0.458 1004 H N 0.292 119.230 119.070 -0.221 0.000 2.387 1004 H HA -0.084 4.537 4.556 0.108 0.000 0.299 1004 H C 2.026 176.905 175.328 -0.749 0.000 1.090 1004 H CA 1.658 57.416 56.048 -0.482 0.000 1.332 1004 H CB -0.118 29.396 29.762 -0.414 0.000 1.386 1004 H HN 0.179 nan 8.280 nan 0.000 0.516 1005 L N -0.253 120.805 121.223 -0.275 0.000 2.046 1005 L HA -0.151 4.255 4.340 0.110 0.000 0.208 1005 L C 2.117 178.902 176.870 -0.141 0.000 1.077 1005 L CA 1.249 55.888 54.840 -0.334 0.000 0.747 1005 L CB -0.444 41.319 42.059 -0.494 0.000 0.896 1005 L HN 0.282 nan 8.230 nan 0.000 0.432 1006 I N -0.935 119.677 120.570 0.069 0.000 2.394 1006 I HA -0.304 3.932 4.170 0.110 0.000 0.251 1006 I C 2.802 179.017 176.117 0.163 0.000 1.136 1006 I CA 0.757 62.190 61.300 0.222 0.000 1.425 1006 I CB -0.318 37.783 38.000 0.170 0.000 1.079 1006 I HN 0.420 nan 8.210 nan 0.000 0.425 1007 C N 0.498 119.811 119.300 0.022 0.000 2.446 1007 C HA -0.206 4.320 4.460 0.110 0.000 0.277 1007 C C 2.880 178.025 174.990 0.259 0.000 1.275 1007 C CA 0.704 59.787 59.018 0.109 0.000 1.727 1007 C CB -0.879 26.827 27.740 -0.056 0.000 2.010 1007 C HN 0.454 nan 8.230 nan 0.000 0.486 1008 Y N 1.511 121.891 120.300 0.135 0.000 2.224 1008 Y HA -0.104 4.512 4.550 0.109 0.000 0.289 1008 Y C 2.880 178.874 175.900 0.157 0.000 1.146 1008 Y CA 1.548 59.710 58.100 0.104 0.000 1.182 1008 Y CB -1.344 37.142 38.460 0.042 0.000 0.983 1008 Y HN 0.335 nan 8.280 nan 0.000 0.524 1009 S N 0.100 116.016 115.700 0.360 0.000 2.348 1009 S HA -0.188 4.348 4.470 0.110 0.000 0.221 1009 S C 1.878 176.773 174.600 0.491 0.000 1.033 1009 S CA 1.252 59.691 58.200 0.398 0.000 1.010 1009 S CB -0.882 62.566 63.200 0.414 0.000 0.891 1009 S HN 0.433 nan 8.310 nan 0.000 0.442 1010 F N 2.567 122.676 119.950 0.265 0.000 2.091 1010 F HA -0.210 4.382 4.527 0.108 0.000 0.299 1010 F C 2.345 178.261 175.800 0.193 0.000 1.103 1010 F CA 1.690 59.816 58.000 0.209 0.000 1.228 1010 F CB -0.846 38.234 39.000 0.134 0.000 0.984 1010 F HN 0.217 nan 8.300 nan 0.000 0.477 1011 Q N -0.407 119.421 119.800 0.048 0.000 2.050 1011 Q HA -0.174 4.232 4.340 0.110 0.000 0.202 1011 Q C 2.351 178.339 176.000 -0.021 0.000 0.980 1011 Q CA 2.028 57.785 55.803 -0.078 0.000 0.840 1011 Q CB -0.604 28.176 28.738 0.070 0.000 0.898 1011 Q HN 0.352 nan 8.270 nan 0.000 0.424 1012 V N 1.073 121.065 119.914 0.130 0.000 2.392 1012 V HA -0.302 3.884 4.120 0.110 0.000 0.249 1012 V C 2.273 178.425 176.094 0.097 0.000 1.059 1012 V CA 1.795 64.192 62.300 0.161 0.000 1.051 1012 V CB -0.998 31.021 31.823 0.327 0.000 0.658 1012 V HN 0.411 nan 8.190 nan 0.000 0.455 1013 A N -0.340 122.568 122.820 0.147 0.000 1.883 1013 A HA -0.264 4.122 4.320 0.110 0.000 0.217 1013 A C 2.310 179.793 177.584 -0.168 0.000 1.186 1013 A CA 2.099 54.079 52.037 -0.094 0.000 0.624 1013 A CB -0.462 18.564 19.000 0.044 0.000 0.822 1013 A HN 0.532 nan 8.150 nan 0.000 0.444 1014 K N -0.954 119.325 120.400 -0.201 0.000 2.026 1014 K HA -0.119 4.267 4.320 0.110 0.000 0.208 1014 K C 2.161 178.606 176.600 -0.258 0.000 1.048 1014 K CA 1.143 57.303 56.287 -0.211 0.000 0.929 1014 K CB -0.509 31.821 32.500 -0.284 0.000 0.713 1014 K HN 0.484 nan 8.250 nan 0.000 0.439 1015 G N 1.242 109.870 108.800 -0.287 0.000 2.440 1015 G HA2 -0.250 3.776 3.960 0.110 0.000 0.218 1015 G HA3 -0.250 3.776 3.960 0.110 0.000 0.218 1015 G C 1.454 176.175 174.900 -0.299 0.000 1.154 1015 G CA 0.684 45.546 45.100 -0.396 0.000 0.767 1015 G HN 0.069 nan 8.290 nan 0.000 0.552 1016 M N 0.457 119.824 119.600 -0.389 0.000 2.117 1016 M HA -0.001 4.545 4.480 0.110 0.000 0.262 1016 M C 2.277 178.226 176.300 -0.586 0.000 1.065 1016 M CA 1.233 56.124 55.300 -0.683 0.000 1.114 1016 M CB -1.158 30.545 32.600 -1.495 0.000 1.361 1016 M HN 0.479 nan 8.290 nan 0.000 0.408 1017 E N -0.238 119.735 120.200 -0.379 0.000 2.085 1017 E HA -0.252 4.164 4.350 0.110 0.000 0.194 1017 E C 1.974 178.536 176.600 -0.063 0.000 0.994 1017 E CA 1.359 57.698 56.400 -0.101 0.000 0.801 1017 E CB -0.214 29.490 29.700 0.006 0.000 0.743 1017 E HN 0.343 nan 8.360 nan 0.000 0.453 1018 F N 1.451 121.248 119.950 -0.256 0.000 2.026 1018 F HA -0.206 4.386 4.527 0.109 0.000 0.296 1018 F C 1.964 177.665 175.800 -0.164 0.000 1.133 1018 F CA 1.722 59.587 58.000 -0.225 0.000 1.188 1018 F CB -0.569 38.138 39.000 -0.489 0.000 0.968 1018 F HN -0.004 nan 8.300 nan 0.000 0.476 1019 L N 0.114 121.144 121.223 -0.322 0.000 2.129 1019 L HA -0.242 4.164 4.340 0.110 0.000 0.212 1019 L C 2.748 179.471 176.870 -0.246 0.000 1.087 1019 L CA 1.182 55.813 54.840 -0.350 0.000 0.757 1019 L CB -1.347 40.617 42.059 -0.158 0.000 0.896 1019 L HN 0.347 nan 8.230 nan 0.000 0.434 1020 A N 0.260 122.977 122.820 -0.170 0.000 1.898 1020 A HA -0.193 4.193 4.320 0.110 0.000 0.216 1020 A C 2.532 180.077 177.584 -0.066 0.000 1.181 1020 A CA 1.728 53.735 52.037 -0.051 0.000 0.620 1020 A CB -0.697 18.343 19.000 0.066 0.000 0.819 1020 A HN 0.504 nan 8.150 nan 0.000 0.442 1021 S N -0.532 115.106 115.700 -0.103 0.000 2.440 1021 S HA -0.128 4.408 4.470 0.110 0.000 0.238 1021 S C 1.639 176.161 174.600 -0.130 0.000 1.010 1021 S CA 1.056 59.204 58.200 -0.086 0.000 0.972 1021 S CB -0.327 62.834 63.200 -0.064 0.000 0.774 1021 S HN 0.474 nan 8.310 nan 0.000 0.501 1022 R N 1.124 121.485 120.500 -0.232 0.000 2.317 1022 R HA 0.258 4.664 4.340 0.110 0.000 0.208 1022 R C -0.016 176.258 176.300 -0.044 0.000 0.914 1022 R CA 0.128 56.116 56.100 -0.187 0.000 1.060 1022 R CB -0.533 29.557 30.300 -0.350 0.000 1.015 1022 R HN 0.545 nan 8.270 nan 0.000 0.498 1023 K N -0.045 120.325 120.400 -0.049 0.000 3.162 1023 K HA -0.174 4.212 4.320 0.110 0.000 0.268 1023 K C -0.635 175.956 176.600 -0.015 0.000 1.062 1023 K CA 0.539 56.821 56.287 -0.009 0.000 0.769 1023 K CB -1.931 30.578 32.500 0.014 0.000 1.274 1023 K HN 0.242 nan 8.250 nan 0.000 0.478 1024 C N 1.148 120.425 119.300 -0.038 0.000 2.408 1024 C HA 0.679 5.205 4.460 0.110 0.000 0.321 1024 C C 0.008 174.994 174.990 -0.008 0.000 1.245 1024 C CA -0.869 58.126 59.018 -0.039 0.000 1.523 1024 C CB 0.388 28.084 27.740 -0.073 0.000 2.178 1024 C HN 0.410 nan 8.230 nan 0.000 0.488 1025 I N 5.543 126.122 120.570 0.015 0.000 2.525 1025 I HA 0.297 4.533 4.170 0.110 0.000 0.301 1025 I C 1.144 177.300 176.117 0.064 0.000 0.992 1025 I CA -0.541 60.806 61.300 0.078 0.000 1.162 1025 I CB 1.346 39.409 38.000 0.106 0.000 1.332 1025 I HN 0.775 nan 8.210 nan 0.000 0.458 1026 H N 4.658 123.757 119.070 0.048 0.000 2.399 1026 H HA 0.146 4.769 4.556 0.112 0.000 0.300 1026 H C 1.130 176.471 175.328 0.021 0.000 1.048 1026 H CA 1.309 57.376 56.048 0.031 0.000 1.370 1026 H CB 0.529 30.325 29.762 0.058 0.000 1.428 1026 H HN 0.647 nan 8.280 nan 0.000 0.534 1027 R N -0.793 119.873 120.500 0.277 0.000 3.746 1027 R HA -0.185 4.221 4.340 0.110 0.000 0.465 1027 R C -0.549 175.925 176.300 0.290 0.000 0.725 1027 R CA 1.453 57.655 56.100 0.169 0.000 1.545 1027 R CB -1.247 28.907 30.300 -0.243 0.000 2.197 1027 R HN 0.359 nan 8.270 nan 0.000 0.438 1028 D N -0.026 120.651 120.400 0.461 0.000 3.256 1028 D HA 0.143 4.849 4.640 0.110 0.000 0.332 1028 D C -1.314 175.042 176.300 0.094 0.000 1.327 1028 D CA -0.393 53.783 54.000 0.294 0.000 0.735 1028 D CB 0.374 41.295 40.800 0.201 0.000 1.280 1028 D HN 0.045 nan 8.370 nan 0.000 0.572 1029 L N 1.719 122.925 121.223 -0.029 0.000 2.433 1029 L HA 0.643 5.049 4.340 0.110 0.000 0.275 1029 L C -0.371 176.488 176.870 -0.020 0.000 1.128 1029 L CA 0.447 55.149 54.840 -0.230 0.000 0.875 1029 L CB 0.242 42.312 42.059 0.019 0.000 1.171 1029 L HN 0.295 nan 8.230 nan 0.000 0.463 1030 A N 3.877 126.628 122.820 -0.116 0.000 2.601 1030 A HA 0.689 5.075 4.320 0.110 0.000 0.291 1030 A C 0.589 178.160 177.584 -0.021 0.000 1.075 1030 A CA -0.158 51.810 52.037 -0.117 0.000 0.671 1030 A CB 0.362 18.877 19.000 -0.808 0.000 1.277 1030 A HN 0.936 nan 8.150 nan 0.000 0.417 1031 A N 0.794 123.674 122.820 0.100 0.000 1.927 1031 A HA -0.217 4.169 4.320 0.110 0.000 0.220 1031 A C 1.952 179.552 177.584 0.027 0.000 1.185 1031 A CA 2.301 54.390 52.037 0.086 0.000 0.639 1031 A CB -0.729 18.360 19.000 0.149 0.000 0.820 1031 A HN 1.145 nan 8.150 nan 0.000 0.451 1032 R N -1.009 119.471 120.500 -0.033 0.000 2.241 1032 R HA -0.037 4.369 4.340 0.110 0.000 0.224 1032 R C 0.240 176.583 176.300 0.072 0.000 1.101 1032 R CA 1.497 57.573 56.100 -0.039 0.000 0.995 1032 R CB -0.446 29.759 30.300 -0.159 0.000 0.870 1032 R HN 0.368 nan 8.270 nan 0.000 0.463 1033 N N 0.584 119.322 118.700 0.063 0.000 2.273 1033 N HA 0.182 4.988 4.740 0.110 0.000 0.231 1033 N C -0.820 174.745 175.510 0.091 0.000 1.134 1033 N CA 0.034 53.178 53.050 0.156 0.000 0.856 1033 N CB 0.757 39.340 38.487 0.159 0.000 1.068 1033 N HN 0.123 nan 8.380 nan 0.000 0.510 1034 I N 1.871 122.475 120.570 0.056 0.000 2.389 1034 I HA 0.379 4.615 4.170 0.110 0.000 0.288 1034 I C -0.005 176.104 176.117 -0.013 0.000 0.999 1034 I CA -0.501 60.804 61.300 0.008 0.000 1.129 1034 I CB 1.472 39.467 38.000 -0.009 0.000 1.288 1034 I HN -0.228 nan 8.210 nan 0.000 0.444 1035 L N 5.950 127.145 121.223 -0.047 0.000 2.334 1035 L HA 0.554 4.960 4.340 0.110 0.000 0.273 1035 L C -0.591 176.194 176.870 -0.141 0.000 1.013 1035 L CA -1.027 53.765 54.840 -0.079 0.000 0.816 1035 L CB 2.306 44.309 42.059 -0.094 0.000 1.278 1035 L HN 0.308 nan 8.230 nan 0.000 0.431 1036 L N 1.351 122.476 121.223 -0.164 0.000 2.287 1036 L HA 0.521 4.927 4.340 0.110 0.000 0.287 1036 L C -0.062 176.778 176.870 -0.051 0.000 1.022 1036 L CA 0.556 55.275 54.840 -0.202 0.000 0.814 1036 L CB 1.511 43.319 42.059 -0.418 0.000 1.217 1036 L HN 0.587 nan 8.230 nan 0.000 0.420 1037 S N 2.400 118.084 115.700 -0.028 0.000 2.748 1037 S HA 0.504 5.040 4.470 0.110 0.000 0.299 1037 S C -0.526 174.182 174.600 0.179 0.000 1.119 1037 S CA -0.785 57.426 58.200 0.019 0.000 0.997 1037 S CB 0.842 64.013 63.200 -0.048 0.000 1.223 1037 S HN 0.594 nan 8.310 nan 0.000 0.541 1038 E N 1.487 121.768 120.200 0.134 0.000 2.404 1038 E HA 0.056 4.472 4.350 0.110 0.000 0.261 1038 E C -0.128 176.540 176.600 0.114 0.000 1.074 1038 E CA 0.099 56.615 56.400 0.193 0.000 0.917 1038 E CB 0.273 30.034 29.700 0.102 0.000 0.965 1038 E HN 0.632 nan 8.360 nan 0.000 0.433 1039 K N 1.905 122.370 120.400 0.109 0.000 3.129 1039 K HA -0.288 4.098 4.320 0.110 0.000 0.273 1039 K C -0.722 175.925 176.600 0.078 0.000 1.123 1039 K CA 0.952 57.283 56.287 0.074 0.000 0.800 1039 K CB -1.348 31.186 32.500 0.055 0.000 1.238 1039 K HN 0.766 nan 8.250 nan 0.000 0.492 1040 N N -1.274 117.475 118.700 0.081 0.000 2.727 1040 N HA -0.175 4.631 4.740 0.110 0.000 0.249 1040 N C -1.086 174.515 175.510 0.153 0.000 1.048 1040 N CA 1.150 54.285 53.050 0.142 0.000 0.714 1040 N CB -0.426 38.193 38.487 0.220 0.000 0.959 1040 N HN 0.189 nan 8.380 nan 0.000 0.544 1041 V N 0.523 120.478 119.914 0.067 0.000 2.394 1041 V HA 0.521 4.707 4.120 0.110 0.000 0.282 1041 V C 0.592 176.672 176.094 -0.024 0.000 1.031 1041 V CA -0.853 61.473 62.300 0.043 0.000 0.881 1041 V CB 1.575 33.411 31.823 0.021 0.000 0.982 1041 V HN 0.150 nan 8.190 nan 0.000 0.451 1042 V N 2.907 122.804 119.914 -0.028 0.000 2.547 1042 V HA 0.732 4.918 4.120 0.110 0.000 0.299 1042 V C -0.433 175.628 176.094 -0.055 0.000 1.040 1042 V CA -0.813 61.424 62.300 -0.105 0.000 0.913 1042 V CB 1.472 33.193 31.823 -0.171 0.000 0.992 1042 V HN 0.836 nan 8.190 nan 0.000 0.449 1043 K N 4.132 124.492 120.400 -0.068 0.000 2.371 1043 K HA 0.664 5.050 4.320 0.110 0.000 0.251 1043 K C -1.093 175.488 176.600 -0.033 0.000 0.934 1043 K CA -0.731 55.527 56.287 -0.048 0.000 0.798 1043 K CB 2.724 35.189 32.500 -0.059 0.000 1.204 1043 K HN 0.706 nan 8.250 nan 0.000 0.427 1044 I N 3.004 123.567 120.570 -0.012 0.000 2.371 1044 I HA 0.169 4.405 4.170 0.110 0.000 0.290 1044 I C 0.495 176.639 176.117 0.046 0.000 1.028 1044 I CA -0.410 60.908 61.300 0.030 0.000 1.345 1044 I CB 0.409 38.440 38.000 0.051 0.000 1.407 1044 I HN 0.751 nan 8.210 nan 0.000 0.501 1045 C N 3.301 122.648 119.300 0.078 0.000 3.256 1045 C HA 0.805 5.331 4.460 0.110 0.000 0.361 1045 C C -0.982 174.078 174.990 0.117 0.000 1.665 1045 C CA -0.543 58.487 59.018 0.019 0.000 1.445 1045 C CB 1.876 29.554 27.740 -0.103 0.000 2.144 1045 C HN 0.794 nan 8.230 nan 0.000 0.448 1046 D N -1.095 119.293 120.400 -0.021 0.000 2.419 1046 D HA 0.376 5.082 4.640 0.110 0.000 0.219 1046 D C -0.218 176.071 176.300 -0.019 0.000 1.349 1046 D CA -0.499 53.519 54.000 0.030 0.000 0.964 1046 D CB 0.446 41.164 40.800 -0.136 0.000 1.463 1046 D HN 0.415 nan 8.370 nan 0.000 0.573 1047 F N 2.403 122.347 119.950 -0.010 0.000 2.269 1047 F HA 0.080 4.672 4.527 0.109 0.000 0.301 1047 F C 2.389 178.171 175.800 -0.030 0.000 1.082 1047 F CA 1.584 59.573 58.000 -0.018 0.000 1.360 1047 F CB -0.295 38.696 39.000 -0.014 0.000 1.041 1047 F HN 0.643 nan 8.300 nan 0.000 0.512 1048 G N 0.759 109.638 108.800 0.132 0.000 3.523 1048 G HA2 -0.402 3.624 3.960 0.110 0.000 0.361 1048 G HA3 -0.402 3.624 3.960 0.110 0.000 0.361 1048 G C 0.513 175.450 174.900 0.061 0.000 1.349 1048 G CA 0.799 45.927 45.100 0.047 0.000 1.173 1048 G HN 0.405 nan 8.290 nan 0.000 0.709 1068 P HA -0.218 nan 4.420 nan 0.000 0.219 1068 P C 1.606 179.135 177.300 0.382 0.000 1.149 1068 P CA 1.560 64.852 63.100 0.320 0.000 0.835 1068 P CB 0.038 31.830 31.700 0.152 0.000 0.778 1069 L N -0.558 120.799 121.223 0.224 0.000 2.127 1069 L HA -0.140 4.266 4.340 0.110 0.000 0.211 1069 L C 2.477 179.467 176.870 0.199 0.000 1.089 1069 L CA 1.579 56.504 54.840 0.142 0.000 0.757 1069 L CB -0.780 41.296 42.059 0.027 0.000 0.899 1069 L HN 0.014 nan 8.230 nan 0.000 0.434 1070 K N -1.128 119.380 120.400 0.181 0.000 2.515 1070 K HA -0.138 4.248 4.320 0.110 0.000 0.196 1070 K C 1.491 178.136 176.600 0.075 0.000 1.038 1070 K CA 0.781 57.106 56.287 0.063 0.000 0.967 1070 K CB 0.031 32.380 32.500 -0.252 0.000 0.780 1070 K HN 0.453 nan 8.250 nan 0.000 0.483 1071 W N 0.262 121.731 121.300 0.281 0.000 2.975 1071 W HA 0.257 4.986 4.660 0.114 0.000 0.316 1071 W C 0.244 176.981 176.519 0.362 0.000 1.131 1071 W CA -0.378 57.173 57.345 0.344 0.000 1.624 1071 W CB 0.319 29.936 29.460 0.262 0.000 1.038 1071 W HN -0.020 nan 8.180 nan 0.000 0.571 1072 M N 0.628 120.447 119.600 0.365 0.000 2.274 1072 M HA 0.413 4.959 4.480 0.110 0.000 0.344 1072 M C 0.554 176.635 176.300 -0.364 0.000 1.161 1072 M CA -0.162 55.189 55.300 0.084 0.000 1.126 1072 M CB 1.151 33.746 32.600 -0.007 0.000 1.522 1072 M HN -0.282 nan 8.290 nan 0.000 0.461 1073 A N 3.479 125.922 122.820 -0.627 0.000 2.332 1073 A HA 0.416 4.802 4.320 0.110 0.000 0.258 1073 A C -1.922 175.143 177.584 -0.865 0.000 1.087 1073 A CA -1.433 49.793 52.037 -1.352 0.000 0.802 1073 A CB -0.234 18.362 19.000 -0.673 0.000 1.042 1073 A HN 0.610 nan 8.150 nan 0.000 0.489 1074 P HA -0.264 nan 4.420 nan 0.000 0.214 1074 P C 1.372 178.548 177.300 -0.207 0.000 1.169 1074 P CA 1.960 64.787 63.100 -0.454 0.000 0.908 1074 P CB 0.013 31.544 31.700 -0.282 0.000 0.791 1075 E N -0.854 119.253 120.200 -0.155 0.000 2.209 1075 E HA -0.168 4.248 4.350 0.110 0.000 0.196 1075 E C 1.378 177.903 176.600 -0.126 0.000 0.993 1075 E CA 1.817 58.180 56.400 -0.062 0.000 0.819 1075 E CB -1.662 28.005 29.700 -0.056 0.000 0.745 1075 E HN 0.240 nan 8.360 nan 0.000 0.477 1076 T N 1.949 116.351 114.554 -0.254 0.000 2.770 1076 T HA 0.068 4.484 4.350 0.110 0.000 0.258 1076 T C 2.214 176.715 174.700 -0.332 0.000 1.039 1076 T CA 1.053 62.942 62.100 -0.351 0.000 1.143 1076 T CB -0.227 68.373 68.868 -0.446 0.000 0.866 1076 T HN 0.106 nan 8.240 nan 0.000 0.428 1077 I N 0.373 120.709 120.570 -0.390 0.000 2.151 1077 I HA -0.196 4.040 4.170 0.110 0.000 0.243 1077 I C 2.056 177.939 176.117 -0.389 0.000 1.080 1077 I CA 1.819 62.853 61.300 -0.444 0.000 1.339 1077 I CB -0.425 37.156 38.000 -0.698 0.000 1.039 1077 I HN 0.210 nan 8.210 nan 0.000 0.409 1078 F N 0.253 120.125 119.950 -0.130 0.000 2.270 1078 F HA -0.094 4.498 4.527 0.109 0.000 0.295 1078 F C 1.859 177.609 175.800 -0.084 0.000 1.087 1078 F CA 0.661 58.603 58.000 -0.097 0.000 1.365 1078 F CB -0.034 38.905 39.000 -0.101 0.000 1.056 1078 F HN 0.065 nan 8.300 nan 0.000 0.506 1079 D N -0.327 120.112 120.400 0.066 0.000 2.433 1079 D HA 0.114 4.820 4.640 0.110 0.000 0.211 1079 D C 0.386 176.666 176.300 -0.033 0.000 1.114 1079 D CA 0.075 54.086 54.000 0.017 0.000 0.837 1079 D CB 0.166 40.974 40.800 0.013 0.000 0.984 1079 D HN 0.126 nan 8.370 nan 0.000 0.505 1080 R N -0.027 120.411 120.500 -0.103 0.000 3.758 1080 R HA -0.129 4.277 4.340 0.110 0.000 0.299 1080 R C -0.475 175.738 176.300 -0.144 0.000 1.182 1080 R CA 0.115 56.135 56.100 -0.133 0.000 0.809 1080 R CB -2.260 28.047 30.300 0.011 0.000 1.249 1080 R HN 0.033 nan 8.270 nan 0.000 0.497 1081 V N 1.985 121.784 119.914 -0.191 0.000 2.339 1081 V HA 0.157 4.343 4.120 0.110 0.000 0.261 1081 V C -0.059 175.937 176.094 -0.164 0.000 1.058 1081 V CA -0.084 62.158 62.300 -0.096 0.000 0.897 1081 V CB 0.254 32.048 31.823 -0.048 0.000 1.052 1081 V HN 0.093 nan 8.190 nan 0.000 0.480 1082 Y N 3.844 124.168 120.300 0.041 0.000 2.454 1082 Y HA 0.490 5.105 4.550 0.110 0.000 0.345 1082 Y C 1.030 176.971 175.900 0.069 0.000 0.970 1082 Y CA -0.435 57.701 58.100 0.061 0.000 1.204 1082 Y CB 1.241 39.739 38.460 0.063 0.000 1.122 1082 Y HN 0.699 nan 8.280 nan 0.000 0.514 1083 T N -1.062 113.607 114.554 0.192 0.000 2.910 1083 T HA 0.298 4.714 4.350 0.110 0.000 0.287 1083 T C 0.563 175.379 174.700 0.194 0.000 1.050 1083 T CA -0.799 61.396 62.100 0.158 0.000 1.011 1083 T CB 1.428 70.358 68.868 0.103 0.000 1.195 1083 T HN 0.411 nan 8.240 nan 0.000 0.540 1084 I N 0.593 121.269 120.570 0.175 0.000 2.756 1084 I HA -0.003 4.233 4.170 0.110 0.000 0.262 1084 I C 2.121 178.358 176.117 0.201 0.000 1.225 1084 I CA 1.338 62.780 61.300 0.238 0.000 1.472 1084 I CB -0.686 37.442 38.000 0.213 0.000 1.094 1084 I HN 0.610 nan 8.210 nan 0.000 0.454 1085 Q N -0.162 119.718 119.800 0.133 0.000 2.137 1085 Q HA -0.069 4.337 4.340 0.110 0.000 0.198 1085 Q C 2.500 178.603 176.000 0.172 0.000 0.960 1085 Q CA 1.725 57.586 55.803 0.097 0.000 0.847 1085 Q CB -0.464 28.318 28.738 0.074 0.000 0.915 1085 Q HN 0.648 nan 8.270 nan 0.000 0.448 1086 S N 0.009 115.823 115.700 0.190 0.000 2.428 1086 S HA -0.097 4.439 4.470 0.110 0.000 0.230 1086 S C 1.306 176.121 174.600 0.359 0.000 1.014 1086 S CA 0.989 59.323 58.200 0.224 0.000 0.957 1086 S CB -0.113 63.153 63.200 0.109 0.000 0.784 1086 S HN 0.171 nan 8.310 nan 0.000 0.499 1087 D N 1.625 122.250 120.400 0.374 0.000 2.144 1087 D HA -0.001 4.705 4.640 0.110 0.000 0.200 1087 D C 2.024 178.652 176.300 0.547 0.000 0.978 1087 D CA 0.752 55.042 54.000 0.482 0.000 0.833 1087 D CB -0.303 40.816 40.800 0.531 0.000 0.961 1087 D HN 0.305 nan 8.370 nan 0.000 0.470 1088 V N 0.981 121.091 119.914 0.326 0.000 2.407 1088 V HA -0.195 3.991 4.120 0.110 0.000 0.248 1088 V C 2.179 178.496 176.094 0.372 0.000 1.055 1088 V CA 1.224 63.593 62.300 0.116 0.000 1.049 1088 V CB -0.430 31.262 31.823 -0.218 0.000 0.662 1088 V HN 0.406 nan 8.190 nan 0.000 0.455 1089 W N 1.154 122.616 121.300 0.270 0.000 2.355 1089 W HA -0.204 4.535 4.660 0.131 0.000 0.309 1089 W C 2.495 179.314 176.519 0.499 0.000 1.206 1089 W CA 2.080 59.666 57.345 0.402 0.000 1.284 1089 W CB -0.649 29.008 29.460 0.328 0.000 1.145 1089 W HN 0.325 nan 8.180 nan 0.000 0.502 1090 S N 0.925 117.100 115.700 0.792 0.000 2.383 1090 S HA -0.262 4.274 4.470 0.110 0.000 0.229 1090 S C 1.556 176.507 174.600 0.585 0.000 1.030 1090 S CA 1.712 60.339 58.200 0.712 0.000 1.002 1090 S CB -1.117 62.452 63.200 0.615 0.000 0.829 1090 S HN 0.329 nan 8.310 nan 0.000 0.467 1091 F N 2.501 122.690 119.950 0.399 0.000 2.250 1091 F HA -0.032 4.558 4.527 0.106 0.000 0.301 1091 F C 2.097 178.035 175.800 0.230 0.000 1.077 1091 F CA 0.975 59.170 58.000 0.325 0.000 1.348 1091 F CB -0.741 38.475 39.000 0.361 0.000 1.040 1091 F HN 0.206 nan 8.300 nan 0.000 0.509 1092 G N -0.405 108.502 108.800 0.178 0.000 2.394 1092 G HA2 -0.153 3.873 3.960 0.110 0.000 0.215 1092 G HA3 -0.153 3.873 3.960 0.110 0.000 0.215 1092 G C 1.715 176.771 174.900 0.260 0.000 1.165 1092 G CA 0.949 45.956 45.100 -0.155 0.000 0.784 1092 G HN 0.292 nan 8.290 nan 0.000 0.535 1093 V N 1.100 121.324 119.914 0.516 0.000 2.343 1093 V HA -0.145 4.041 4.120 0.110 0.000 0.247 1093 V C 2.679 179.004 176.094 0.385 0.000 1.051 1093 V CA 1.593 64.121 62.300 0.379 0.000 1.036 1093 V CB -0.575 31.282 31.823 0.056 0.000 0.654 1093 V HN 0.353 nan 8.190 nan 0.000 0.451 1094 L N -0.155 121.275 121.223 0.346 0.000 2.042 1094 L HA -0.163 4.243 4.340 0.110 0.000 0.210 1094 L C 2.210 179.158 176.870 0.130 0.000 1.076 1094 L CA 1.871 56.863 54.840 0.254 0.000 0.749 1094 L CB -0.653 41.481 42.059 0.125 0.000 0.893 1094 L HN 0.200 nan 8.230 nan 0.000 0.432 1095 L N -1.967 119.252 121.223 -0.006 0.000 2.012 1095 L HA -0.262 4.144 4.340 0.110 0.000 0.210 1095 L C 2.455 179.508 176.870 0.305 0.000 1.073 1095 L CA 1.956 56.848 54.840 0.088 0.000 0.748 1095 L CB -0.823 41.209 42.059 -0.045 0.000 0.891 1095 L HN 0.537 nan 8.230 nan 0.000 0.431 1096 W N 1.434 122.828 121.300 0.156 0.000 2.335 1096 W HA -0.230 4.485 4.660 0.091 0.000 0.311 1096 W C 2.469 179.079 176.519 0.151 0.000 1.213 1096 W CA 1.879 59.339 57.345 0.191 0.000 1.274 1096 W CB -0.075 29.508 29.460 0.205 0.000 1.148 1096 W HN 0.105 nan 8.180 nan 0.000 0.498 1097 E N -0.031 120.389 120.200 0.366 0.000 2.085 1097 E HA -0.272 4.144 4.350 0.110 0.000 0.194 1097 E C 2.135 178.719 176.600 -0.027 0.000 0.994 1097 E CA 1.937 58.453 56.400 0.194 0.000 0.801 1097 E CB -0.552 29.349 29.700 0.335 0.000 0.743 1097 E HN 0.386 nan 8.360 nan 0.000 0.453 1098 I N -0.001 120.563 120.570 -0.010 0.000 2.226 1098 I HA -0.223 4.013 4.170 0.110 0.000 0.245 1098 I C 1.414 177.288 176.117 -0.404 0.000 1.100 1098 I CA 1.090 62.281 61.300 -0.183 0.000 1.374 1098 I CB -0.084 37.797 38.000 -0.197 0.000 1.057 1098 I HN 0.029 nan 8.210 nan 0.000 0.413 1099 F N 0.308 120.178 119.950 -0.134 0.000 2.664 1099 F HA 0.038 4.661 4.527 0.161 0.000 0.301 1099 F C 1.898 177.574 175.800 -0.208 0.000 1.126 1099 F CA 0.089 58.002 58.000 -0.144 0.000 1.373 1099 F CB -0.143 38.804 39.000 -0.087 0.000 1.042 1099 F HN 0.042 nan 8.300 nan 0.000 0.535 1100 S N -1.374 114.170 115.700 -0.259 0.000 2.666 1100 S HA 0.213 4.749 4.470 0.110 0.000 0.239 1100 S C 0.557 175.029 174.600 -0.213 0.000 1.031 1100 S CA -0.195 57.801 58.200 -0.339 0.000 1.015 1100 S CB -0.312 62.294 63.200 -0.989 0.000 0.981 1100 S HN 0.228 nan 8.310 nan 0.000 0.547 1101 L N 1.378 122.407 121.223 -0.324 0.000 3.677 1101 L HA -0.210 4.196 4.340 0.110 0.000 0.464 1101 L C 1.120 177.856 176.870 -0.223 0.000 1.278 1101 L CA 0.365 54.967 54.840 -0.396 0.000 0.806 1101 L CB -1.954 39.684 42.059 -0.702 0.000 1.610 1101 L HN 0.802 nan 8.230 nan 0.000 0.867 1102 G N -1.496 107.221 108.800 -0.137 0.000 2.136 1102 G HA2 -0.077 3.949 3.960 0.110 0.000 0.242 1102 G HA3 -0.077 3.949 3.960 0.110 0.000 0.242 1102 G C 0.483 175.396 174.900 0.022 0.000 0.989 1102 G CA 0.242 45.322 45.100 -0.032 0.000 0.682 1102 G HN 1.330 nan 8.290 nan 0.000 0.522 1103 A N -0.338 122.470 122.820 -0.022 0.000 2.327 1103 A HA 0.763 5.149 4.320 0.110 0.000 0.255 1103 A C 0.937 178.712 177.584 0.318 0.000 1.099 1103 A CA 0.929 53.018 52.037 0.086 0.000 0.801 1103 A CB 0.699 19.687 19.000 -0.019 0.000 1.062 1103 A HN 1.441 nan 8.150 nan 0.000 0.496 1104 S N 1.446 117.354 115.700 0.346 0.000 2.457 1104 S HA 0.522 5.058 4.470 0.110 0.000 0.289 1104 S C -2.365 172.364 174.600 0.214 0.000 1.163 1104 S CA -1.649 56.740 58.200 0.315 0.000 1.078 1104 S CB 0.427 63.744 63.200 0.195 0.000 0.987 1104 S HN 0.556 nan 8.310 nan 0.000 0.482 1105 P HA -0.042 nan 4.420 nan 0.000 0.267 1105 P C -0.862 176.050 177.300 -0.647 0.000 1.195 1105 P CA 0.350 62.900 63.100 -0.916 0.000 0.773 1105 P CB -0.126 30.971 31.700 -1.005 0.000 0.837 1106 Y N -1.273 118.596 120.300 -0.719 0.000 3.001 1106 Y HA -0.160 4.458 4.550 0.114 0.000 0.187 1106 Y C -1.373 174.389 175.900 -0.229 0.000 1.462 1106 Y CA -0.165 57.700 58.100 -0.392 0.000 0.936 1106 Y CB -2.700 35.572 38.460 -0.314 0.000 1.337 1106 Y HN 0.419 nan 8.280 nan 0.000 0.428 1107 P HA 0.163 nan 4.420 nan 0.000 0.264 1107 P C 1.173 178.489 177.300 0.025 0.000 1.193 1107 P CA 1.500 64.616 63.100 0.027 0.000 0.763 1107 P CB 1.216 32.971 31.700 0.092 0.000 0.810 1108 G N 1.842 110.651 108.800 0.016 0.000 2.166 1108 G HA2 -0.219 3.807 3.960 0.110 0.000 0.260 1108 G HA3 -0.219 3.807 3.960 0.110 0.000 0.260 1108 G C 0.018 174.916 174.900 -0.004 0.000 0.986 1108 G CA 0.115 45.219 45.100 0.008 0.000 0.683 1108 G HN 0.551 nan 8.290 nan 0.000 0.527 1109 V N 0.549 120.452 119.914 -0.018 0.000 2.427 1109 V HA 0.460 4.646 4.120 0.110 0.000 0.286 1109 V C 0.746 176.772 176.094 -0.114 0.000 1.034 1109 V CA -0.883 61.395 62.300 -0.036 0.000 0.893 1109 V CB 1.800 33.624 31.823 0.002 0.000 0.982 1109 V HN 0.375 nan 8.190 nan 0.000 0.452 1110 K N 4.220 124.566 120.400 -0.089 0.000 2.298 1110 K HA 0.301 4.687 4.320 0.110 0.000 0.280 1110 K C -0.535 175.940 176.600 -0.209 0.000 1.032 1110 K CA -0.605 55.612 56.287 -0.116 0.000 0.958 1110 K CB 0.558 33.024 32.500 -0.056 0.000 0.978 1110 K HN 0.464 nan 8.250 nan 0.000 0.472 1111 I N 6.255 126.656 120.570 -0.282 0.000 2.278 1111 I HA 0.080 4.316 4.170 0.110 0.000 0.296 1111 I C 0.015 176.045 176.117 -0.146 0.000 1.121 1111 I CA 0.005 61.060 61.300 -0.408 0.000 1.267 1111 I CB -0.763 36.977 38.000 -0.434 0.000 1.447 1111 I HN 0.757 nan 8.210 nan 0.000 0.509 1112 D N 3.653 124.039 120.400 -0.023 0.000 3.158 1112 D HA 0.123 4.829 4.640 0.110 0.000 0.314 1112 D C 0.802 177.151 176.300 0.081 0.000 1.308 1112 D CA -0.410 53.604 54.000 0.024 0.000 1.001 1112 D CB 0.632 41.437 40.800 0.009 0.000 1.389 1112 D HN 0.005 nan 8.370 nan 0.000 0.595 1113 E N 0.139 120.374 120.200 0.059 0.000 2.058 1113 E HA -0.186 4.230 4.350 0.110 0.000 0.194 1113 E C 1.647 178.289 176.600 0.071 0.000 0.997 1113 E CA 1.910 58.352 56.400 0.071 0.000 0.801 1113 E CB -0.150 29.580 29.700 0.050 0.000 0.746 1113 E HN 0.507 nan 8.360 nan 0.000 0.450 1114 E N -0.884 119.350 120.200 0.056 0.000 2.110 1114 E HA -0.182 4.234 4.350 0.110 0.000 0.193 1114 E C 1.914 178.536 176.600 0.036 0.000 0.988 1114 E CA 0.936 57.359 56.400 0.038 0.000 0.804 1114 E CB -0.335 29.384 29.700 0.032 0.000 0.745 1114 E HN 0.310 nan 8.360 nan 0.000 0.458 1115 F N 1.387 121.282 119.950 -0.092 0.000 2.091 1115 F HA -0.303 4.289 4.527 0.108 0.000 0.299 1115 F C 2.218 177.928 175.800 -0.151 0.000 1.103 1115 F CA 1.416 59.317 58.000 -0.165 0.000 1.228 1115 F CB -0.564 38.302 39.000 -0.223 0.000 0.984 1115 F HN 0.043 nan 8.300 nan 0.000 0.477 1116 C N 0.675 119.874 119.300 -0.169 0.000 2.453 1116 C HA -0.111 4.415 4.460 0.110 0.000 0.277 1116 C C 2.829 177.806 174.990 -0.022 0.000 1.262 1116 C CA 1.172 60.085 59.018 -0.174 0.000 1.718 1116 C CB -1.392 26.373 27.740 0.041 0.000 2.031 1116 C HN 0.521 nan 8.230 nan 0.000 0.480 1117 R N 0.940 121.449 120.500 0.016 0.000 2.080 1117 R HA -0.128 4.278 4.340 0.110 0.000 0.236 1117 R C 2.429 178.688 176.300 -0.068 0.000 1.137 1117 R CA 1.558 57.651 56.100 -0.011 0.000 0.943 1117 R CB -0.269 30.023 30.300 -0.014 0.000 0.846 1117 R HN 0.505 nan 8.270 nan 0.000 0.431 1118 R N 0.129 120.568 120.500 -0.102 0.000 2.193 1118 R HA -0.133 4.273 4.340 0.110 0.000 0.229 1118 R C 2.173 178.377 176.300 -0.160 0.000 1.110 1118 R CA 0.825 56.857 56.100 -0.112 0.000 0.988 1118 R CB -0.246 29.995 30.300 -0.097 0.000 0.871 1118 R HN 0.219 nan 8.270 nan 0.000 0.458 1119 L N 1.200 122.266 121.223 -0.262 0.000 2.095 1119 L HA -0.071 4.335 4.340 0.110 0.000 0.204 1119 L C 2.161 178.966 176.870 -0.108 0.000 1.080 1119 L CA 1.722 56.397 54.840 -0.274 0.000 0.759 1119 L CB -0.253 41.492 42.059 -0.523 0.000 0.914 1119 L HN -0.077 nan 8.230 nan 0.000 0.439 1120 K N -0.447 119.911 120.400 -0.070 0.000 2.211 1120 K HA -0.160 4.226 4.320 0.110 0.000 0.203 1120 K C 1.719 178.298 176.600 -0.036 0.000 1.050 1120 K CA 1.359 57.631 56.287 -0.026 0.000 0.945 1120 K CB 0.025 32.507 32.500 -0.030 0.000 0.732 1120 K HN 0.449 nan 8.250 nan 0.000 0.451 1121 E N -1.144 119.027 120.200 -0.048 0.000 2.347 1121 E HA -0.046 4.370 4.350 0.110 0.000 0.196 1121 E C 0.833 177.416 176.600 -0.028 0.000 1.008 1121 E CA 0.660 57.037 56.400 -0.039 0.000 0.852 1121 E CB 0.255 29.930 29.700 -0.041 0.000 0.783 1121 E HN 0.599 nan 8.360 nan 0.000 0.505 1122 G N 1.036 109.822 108.800 -0.023 0.000 2.192 1122 G HA2 -0.194 3.832 3.960 0.110 0.000 0.193 1122 G HA3 -0.194 3.832 3.960 0.110 0.000 0.193 1122 G C 0.334 175.231 174.900 -0.006 0.000 0.999 1122 G CA -0.042 45.054 45.100 -0.007 0.000 0.659 1122 G HN 0.170 nan 8.290 nan 0.000 0.503 1123 T N 2.722 117.259 114.554 -0.028 0.000 2.902 1123 T HA 0.520 4.936 4.350 0.110 0.000 0.301 1123 T C 0.328 175.014 174.700 -0.023 0.000 1.012 1123 T CA 0.316 62.401 62.100 -0.025 0.000 1.151 1123 T CB 0.805 69.642 68.868 -0.052 0.000 0.946 1123 T HN 0.325 nan 8.240 nan 0.000 0.542 1124 R N 2.541 123.043 120.500 0.004 0.000 2.673 1124 R HA 0.373 4.779 4.340 0.110 0.000 0.281 1124 R C -0.124 176.174 176.300 -0.005 0.000 0.991 1124 R CA -0.898 55.177 56.100 -0.041 0.000 0.896 1124 R CB 1.474 31.793 30.300 0.031 0.000 1.201 1124 R HN 0.636 nan 8.270 nan 0.000 0.457 1125 M N 2.238 121.725 119.600 -0.189 0.000 2.246 1125 M HA 0.049 4.595 4.480 0.110 0.000 0.327 1125 M C 0.893 177.295 176.300 0.170 0.000 1.090 1125 M CA 0.980 56.170 55.300 -0.184 0.000 1.087 1125 M CB 0.254 32.422 32.600 -0.720 0.000 1.587 1125 M HN 0.156 nan 8.290 nan 0.000 0.444 1126 R N 1.050 121.640 120.500 0.150 0.000 2.637 1126 R HA 0.474 4.880 4.340 0.110 0.000 0.269 1126 R C -0.083 176.240 176.300 0.037 0.000 1.089 1126 R CA -0.584 55.603 56.100 0.145 0.000 1.177 1126 R CB 0.453 30.789 30.300 0.060 0.000 1.091 1126 R HN 0.801 nan 8.270 nan 0.000 0.540 1127 A N 3.363 125.825 122.820 -0.596 0.000 2.520 1127 A HA 0.165 4.551 4.320 0.110 0.000 0.245 1127 A C -1.834 175.584 177.584 -0.278 0.000 1.072 1127 A CA -0.959 50.518 52.037 -0.934 0.000 0.761 1127 A CB -0.436 17.820 19.000 -1.239 0.000 1.004 1127 A HN 0.448 nan 8.150 nan 0.000 0.499 1128 P HA 0.122 nan 4.420 nan 0.000 0.274 1128 P C -0.221 176.911 177.300 -0.280 0.000 1.231 1128 P CA -0.345 62.569 63.100 -0.309 0.000 0.790 1128 P CB 0.721 31.985 31.700 -0.727 0.000 0.951 1129 D N 0.928 121.122 120.400 -0.342 0.000 2.149 1129 D HA -0.203 4.503 4.640 0.110 0.000 0.194 1129 D C 1.010 176.960 176.300 -0.583 0.000 1.001 1129 D CA 2.090 55.781 54.000 -0.515 0.000 0.849 1129 D CB -0.565 39.776 40.800 -0.765 0.000 0.939 1129 D HN 0.556 nan 8.370 nan 0.000 0.449 1130 Y N -0.274 119.940 120.300 -0.144 0.000 2.571 1130 Y HA 0.237 4.852 4.550 0.108 0.000 0.275 1130 Y C 1.188 177.161 175.900 0.121 0.000 1.179 1130 Y CA -0.364 57.706 58.100 -0.049 0.000 1.242 1130 Y CB -0.023 38.302 38.460 -0.225 0.000 1.126 1130 Y HN -0.239 nan 8.280 nan 0.000 0.524 1131 T N 0.816 115.429 114.554 0.098 0.000 2.754 1131 T HA 0.366 4.782 4.350 0.110 0.000 0.286 1131 T C 0.454 175.110 174.700 -0.074 0.000 0.997 1131 T CA -0.139 61.928 62.100 -0.056 0.000 0.982 1131 T CB 0.664 69.431 68.868 -0.168 0.000 1.027 1131 T HN 0.351 nan 8.240 nan 0.000 0.529 1132 T N 0.902 115.350 114.554 -0.177 0.000 2.908 1132 T HA 0.518 4.934 4.350 0.110 0.000 0.290 1132 T C -2.101 172.557 174.700 -0.071 0.000 1.034 1132 T CA -1.801 60.249 62.100 -0.084 0.000 1.010 1132 T CB 1.412 70.237 68.868 -0.072 0.000 1.068 1132 T HN 0.280 nan 8.240 nan 0.000 0.481 1133 P HA -0.176 nan 4.420 nan 0.000 0.217 1133 P C 1.172 178.487 177.300 0.025 0.000 1.162 1133 P CA 1.409 64.525 63.100 0.026 0.000 0.901 1133 P CB 0.085 31.797 31.700 0.020 0.000 0.793 1134 E N -1.543 118.653 120.200 -0.005 0.000 2.058 1134 E HA -0.195 4.221 4.350 0.110 0.000 0.194 1134 E C 1.964 178.557 176.600 -0.011 0.000 0.997 1134 E CA 1.303 57.709 56.400 0.009 0.000 0.801 1134 E CB -0.909 28.791 29.700 0.000 0.000 0.746 1134 E HN 0.143 nan 8.360 nan 0.000 0.450 1135 M N -0.674 118.861 119.600 -0.108 0.000 2.159 1135 M HA -0.119 4.427 4.480 0.110 0.000 0.263 1135 M C 1.866 178.079 176.300 -0.145 0.000 1.063 1135 M CA 1.293 56.468 55.300 -0.209 0.000 1.110 1135 M CB -0.282 31.957 32.600 -0.602 0.000 1.374 1135 M HN 0.207 nan 8.290 nan 0.000 0.411 1136 Y N 0.005 120.177 120.300 -0.214 0.000 2.293 1136 Y HA -0.191 4.338 4.550 -0.035 0.000 0.291 1136 Y C 2.318 178.131 175.900 -0.145 0.000 1.137 1136 Y CA 1.910 59.918 58.100 -0.154 0.000 1.202 1136 Y CB -0.590 37.822 38.460 -0.079 0.000 0.990 1136 Y HN 0.364 nan 8.280 nan 0.000 0.537 1137 Q N -0.295 119.397 119.800 -0.181 0.000 2.119 1137 Q HA -0.110 4.296 4.340 0.110 0.000 0.201 1137 Q C 2.080 177.918 176.000 -0.270 0.000 0.972 1137 Q CA 2.380 58.035 55.803 -0.246 0.000 0.847 1137 Q CB -0.586 28.089 28.738 -0.104 0.000 0.903 1137 Q HN 0.416 nan 8.270 nan 0.000 0.433 1138 T N 0.344 114.781 114.554 -0.196 0.000 2.788 1138 T HA -0.135 4.281 4.350 0.110 0.000 0.268 1138 T C 1.702 176.188 174.700 -0.357 0.000 1.044 1138 T CA 1.632 63.622 62.100 -0.183 0.000 1.139 1138 T CB -0.176 68.680 68.868 -0.020 0.000 0.867 1138 T HN 0.305 nan 8.240 nan 0.000 0.454 1139 M N 0.461 119.747 119.600 -0.522 0.000 2.086 1139 M HA -0.010 4.536 4.480 0.110 0.000 0.261 1139 M C 2.234 177.751 176.300 -1.305 0.000 1.067 1139 M CA 1.575 56.234 55.300 -1.067 0.000 1.116 1139 M CB -0.644 31.326 32.600 -1.050 0.000 1.348 1139 M HN 0.174 nan 8.290 nan 0.000 0.407 1140 L N 0.017 120.763 121.223 -0.795 0.000 2.012 1140 L HA -0.278 4.128 4.340 0.110 0.000 0.210 1140 L C 2.113 178.819 176.870 -0.273 0.000 1.073 1140 L CA 1.181 55.770 54.840 -0.418 0.000 0.748 1140 L CB -0.990 40.845 42.059 -0.373 0.000 0.891 1140 L HN 0.329 nan 8.230 nan 0.000 0.431 1141 D N -0.349 119.889 120.400 -0.269 0.000 2.097 1141 D HA -0.177 4.529 4.640 0.110 0.000 0.195 1141 D C 2.245 178.474 176.300 -0.118 0.000 0.989 1141 D CA 1.459 55.378 54.000 -0.135 0.000 0.827 1141 D CB -0.501 40.208 40.800 -0.151 0.000 0.966 1141 D HN 0.384 nan 8.370 nan 0.000 0.456 1142 C N 0.355 119.490 119.300 -0.276 0.000 2.410 1142 C HA -0.136 4.390 4.460 0.110 0.000 0.281 1142 C C 1.712 176.632 174.990 -0.117 0.000 1.318 1142 C CA -0.018 58.866 59.018 -0.224 0.000 1.776 1142 C CB -1.025 26.511 27.740 -0.340 0.000 1.942 1142 C HN 0.438 nan 8.230 nan 0.000 0.508 1143 W N 0.222 121.363 121.300 -0.265 0.000 3.305 1143 W HA 0.263 4.996 4.660 0.122 0.000 0.392 1143 W C 1.027 177.547 176.519 0.003 0.000 1.121 1143 W CA -0.641 56.380 57.345 -0.541 0.000 1.909 1143 W CB -1.605 27.312 29.460 -0.905 0.000 1.065 1143 W HN 0.441 nan 8.180 nan 0.000 0.714 1144 H N 0.245 119.448 119.070 0.223 0.000 3.001 1144 H HA 0.033 4.654 4.556 0.107 0.000 0.334 1144 H C 1.564 177.078 175.328 0.310 0.000 1.034 1144 H CA 1.549 57.718 56.048 0.203 0.000 1.420 1144 H CB 1.100 30.925 29.762 0.104 0.000 1.405 1144 H HN 0.223 nan 8.280 nan 0.000 0.593 1145 G N 4.840 113.788 108.800 0.246 0.000 2.450 1145 G HA2 -0.154 3.872 3.960 0.110 0.000 0.220 1145 G HA3 -0.154 3.872 3.960 0.110 0.000 0.220 1145 G C 0.376 175.474 174.900 0.331 0.000 1.130 1145 G CA 0.328 45.593 45.100 0.275 0.000 0.760 1145 G HN 0.549 nan 8.290 nan 0.000 0.557 1146 E N 0.318 120.864 120.200 0.575 0.000 2.115 1146 E HA 0.216 4.632 4.350 0.110 0.000 0.282 1146 E C -1.610 175.067 176.600 0.128 0.000 0.987 1146 E CA -2.177 54.373 56.400 0.250 0.000 0.797 1146 E CB 1.835 31.615 29.700 0.133 0.000 1.086 1146 E HN -0.004 nan 8.360 nan 0.000 0.397 1147 P HA -0.223 nan 4.420 nan 0.000 0.216 1147 P C 1.300 178.604 177.300 0.007 0.000 1.157 1147 P CA 1.697 64.841 63.100 0.074 0.000 0.880 1147 P CB 0.239 31.971 31.700 0.054 0.000 0.791 1148 S N -1.931 113.751 115.700 -0.029 0.000 2.515 1148 S HA -0.094 4.442 4.470 0.110 0.000 0.231 1148 S C 1.644 176.165 174.600 -0.132 0.000 0.987 1148 S CA 0.666 58.829 58.200 -0.061 0.000 0.936 1148 S CB -0.766 62.406 63.200 -0.047 0.000 0.766 1148 S HN 0.122 nan 8.310 nan 0.000 0.528 1149 Q N 0.746 120.398 119.800 -0.246 0.000 2.384 1149 Q HA 0.266 4.672 4.340 0.110 0.000 0.207 1149 Q C 0.283 176.110 176.000 -0.289 0.000 0.904 1149 Q CA 0.233 55.764 55.803 -0.453 0.000 0.933 1149 Q CB 0.115 28.073 28.738 -1.301 0.000 1.077 1149 Q HN 0.628 nan 8.270 nan 0.000 0.522 1150 R N 2.185 122.609 120.500 -0.126 0.000 2.539 1150 R HA 0.214 4.620 4.340 0.110 0.000 0.275 1150 R C -2.021 174.221 176.300 -0.096 0.000 1.077 1150 R CA -1.397 54.679 56.100 -0.040 0.000 1.097 1150 R CB -0.103 30.221 30.300 0.041 0.000 1.018 1150 R HN 0.012 nan 8.270 nan 0.000 0.483 1151 P HA -0.032 nan 4.420 nan 0.000 0.271 1151 P C -0.383 176.799 177.300 -0.197 0.000 1.244 1151 P CA -0.202 62.816 63.100 -0.136 0.000 0.793 1151 P CB 0.567 32.184 31.700 -0.137 0.000 0.984 1152 T N -2.640 111.812 114.554 -0.169 0.000 2.927 1152 T HA 0.308 4.724 4.350 0.110 0.000 0.281 1152 T C 1.054 175.617 174.700 -0.229 0.000 0.998 1152 T CA -0.418 61.561 62.100 -0.201 0.000 1.019 1152 T CB 0.154 68.982 68.868 -0.067 0.000 1.061 1152 T HN 0.091 nan 8.240 nan 0.000 0.518 1153 F N 0.606 120.512 119.950 -0.074 0.000 2.269 1153 F HA 0.004 4.598 4.527 0.111 0.000 0.301 1153 F C 2.953 178.711 175.800 -0.070 0.000 1.082 1153 F CA 1.038 58.959 58.000 -0.132 0.000 1.360 1153 F CB -0.878 38.039 39.000 -0.138 0.000 1.041 1153 F HN 0.554 nan 8.300 nan 0.000 0.512 1154 S N -0.351 115.424 115.700 0.125 0.000 2.355 1154 S HA -0.170 4.366 4.470 0.110 0.000 0.222 1154 S C 1.921 176.572 174.600 0.085 0.000 1.031 1154 S CA 1.287 59.546 58.200 0.099 0.000 0.993 1154 S CB -0.303 62.943 63.200 0.076 0.000 0.859 1154 S HN 0.449 nan 8.310 nan 0.000 0.453 1155 E N 1.035 121.262 120.200 0.044 0.000 2.077 1155 E HA -0.090 4.326 4.350 0.110 0.000 0.193 1155 E C 2.025 178.677 176.600 0.086 0.000 0.989 1155 E CA 0.842 57.266 56.400 0.040 0.000 0.800 1155 E CB -0.307 29.382 29.700 -0.018 0.000 0.746 1155 E HN 0.400 nan 8.360 nan 0.000 0.452 1156 L N 0.589 121.849 121.223 0.063 0.000 2.083 1156 L HA -0.185 4.221 4.340 0.110 0.000 0.209 1156 L C 2.466 179.472 176.870 0.226 0.000 1.083 1156 L CA 0.706 55.620 54.840 0.125 0.000 0.752 1156 L CB -0.346 41.710 42.059 -0.005 0.000 0.899 1156 L HN 0.060 nan 8.230 nan 0.000 0.433 1157 V N -0.194 119.842 119.914 0.204 0.000 2.295 1157 V HA -0.308 3.878 4.120 0.110 0.000 0.246 1157 V C 2.448 178.745 176.094 0.339 0.000 1.049 1157 V CA 2.042 64.521 62.300 0.298 0.000 1.024 1157 V CB -0.425 31.519 31.823 0.201 0.000 0.648 1157 V HN 0.487 nan 8.190 nan 0.000 0.447 1158 E N -0.544 119.790 120.200 0.223 0.000 2.031 1158 E HA -0.309 4.107 4.350 0.110 0.000 0.193 1158 E C 2.228 178.919 176.600 0.152 0.000 0.994 1158 E CA 1.835 58.336 56.400 0.167 0.000 0.800 1158 E CB -0.204 29.573 29.700 0.127 0.000 0.752 1158 E HN 0.741 nan 8.360 nan 0.000 0.447 1159 H N 0.617 119.733 119.070 0.076 0.000 2.254 1159 H HA -0.163 4.447 4.556 0.090 0.000 0.294 1159 H C 2.143 177.503 175.328 0.053 0.000 1.071 1159 H CA 2.359 58.438 56.048 0.052 0.000 1.228 1159 H CB -0.578 29.215 29.762 0.051 0.000 1.358 1159 H HN 0.143 nan 8.280 nan 0.000 0.495 1160 L N -0.621 120.661 121.223 0.098 0.000 2.081 1160 L HA -0.180 4.226 4.340 0.110 0.000 0.212 1160 L C 2.821 179.604 176.870 -0.146 0.000 1.080 1160 L CA 1.246 56.114 54.840 0.047 0.000 0.754 1160 L CB -0.930 41.327 42.059 0.330 0.000 0.893 1160 L HN 0.530 nan 8.230 nan 0.000 0.433 1161 G N -0.326 108.358 108.800 -0.193 0.000 2.432 1161 G HA2 -0.262 3.764 3.960 0.110 0.000 0.219 1161 G HA3 -0.262 3.764 3.960 0.110 0.000 0.219 1161 G C 1.331 176.039 174.900 -0.320 0.000 1.135 1161 G CA 1.082 45.857 45.100 -0.541 0.000 0.767 1161 G HN 0.509 nan 8.290 nan 0.000 0.550 1162 N N -0.150 118.432 118.700 -0.196 0.000 2.250 1162 N HA 0.078 4.884 4.740 0.110 0.000 0.181 1162 N C 2.118 177.518 175.510 -0.183 0.000 1.017 1162 N CA 0.223 53.177 53.050 -0.160 0.000 0.866 1162 N CB -0.083 38.336 38.487 -0.114 0.000 0.985 1162 N HN 0.223 nan 8.380 nan 0.000 0.429 1163 L N 0.559 121.640 121.223 -0.235 0.000 2.141 1163 L HA -0.076 4.330 4.340 0.110 0.000 0.209 1163 L C 1.845 178.632 176.870 -0.139 0.000 1.094 1163 L CA 0.420 55.143 54.840 -0.195 0.000 0.763 1163 L CB -0.230 41.696 42.059 -0.221 0.000 0.908 1163 L HN 0.217 nan 8.230 nan 0.000 0.437 1164 L N -0.289 120.827 121.223 -0.179 0.000 2.642 1164 L HA -0.050 4.356 4.340 0.110 0.000 0.236 1164 L C 0.930 177.713 176.870 -0.145 0.000 1.169 1164 L CA 1.185 55.922 54.840 -0.171 0.000 0.851 1164 L CB -0.564 41.312 42.059 -0.305 0.000 0.968 1164 L HN 0.285 nan 8.230 nan 0.000 0.453 1165 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 1165 Q HA 0.000 4.406 4.340 0.110 0.000 0.214 1165 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 1165 Q CB 0.000 28.681 28.738 -0.095 0.000 1.108 1165 Q HN 0.000 nan 8.270 nan 0.000 0.481