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 1y6a_1_A DATA FIRST_RESID 818 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LGRXXXXQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LXXXXTHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVIVEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFXX XXXXXXXXXX XXXXXXXXPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQAN 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 818 L HA 0.000 nan 4.340 nan 0.000 0.249 818 L C 0.000 176.924 176.870 0.090 0.000 1.165 818 L CA 0.000 54.871 54.840 0.052 0.000 0.813 818 L CB 0.000 42.080 42.059 0.036 0.000 0.961 819 P HA 0.282 nan 4.420 nan 0.000 0.274 819 P C -1.796 175.635 177.300 0.219 0.000 1.237 819 P CA -0.063 63.121 63.100 0.139 0.000 0.793 819 P CB 0.651 32.419 31.700 0.114 0.000 0.977 820 Y N 0.885 121.240 120.300 0.092 0.000 2.332 820 Y HA 0.245 4.792 4.550 -0.006 0.000 0.326 820 Y C -0.637 175.361 175.900 0.163 0.000 0.978 820 Y CA -1.107 57.068 58.100 0.125 0.000 1.205 820 Y CB 1.020 39.536 38.460 0.093 0.000 1.131 820 Y HN 0.245 nan 8.280 nan 0.000 0.462 821 D N 5.212 125.471 120.400 -0.235 0.000 2.453 821 D HA 0.253 4.890 4.640 -0.005 0.000 0.223 821 D C 0.894 176.909 176.300 -0.475 0.000 1.183 821 D CA 0.520 54.385 54.000 -0.225 0.000 0.933 821 D CB 1.118 41.879 40.800 -0.066 0.000 1.038 821 D HN 0.799 nan 8.370 nan 0.000 0.513 822 A N 2.954 125.514 122.820 -0.434 0.000 1.972 822 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 822 A C 2.211 179.717 177.584 -0.129 0.000 1.169 822 A CA 1.553 53.425 52.037 -0.276 0.000 0.635 822 A CB -0.278 18.742 19.000 0.034 0.000 0.810 822 A HN 0.524 nan 8.150 nan 0.000 0.446 823 S N -0.553 115.070 115.700 -0.128 0.000 2.370 823 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 823 S C 2.108 176.603 174.600 -0.175 0.000 1.033 823 S CA 2.023 60.157 58.200 -0.110 0.000 1.011 823 S CB -0.270 62.871 63.200 -0.099 0.000 0.852 823 S HN 0.650 nan 8.310 nan 0.000 0.457 824 K N -1.321 118.903 120.400 -0.293 0.000 2.062 824 K HA -0.042 4.275 4.320 -0.005 0.000 0.205 824 K C 1.459 177.683 176.600 -0.627 0.000 1.051 824 K CA 1.466 57.425 56.287 -0.545 0.000 0.941 824 K CB -0.151 31.891 32.500 -0.763 0.000 0.719 824 K HN 0.553 nan 8.250 nan 0.000 0.440 825 W N 0.524 121.770 121.300 -0.089 0.000 2.901 825 W HA 0.214 4.871 4.660 -0.006 0.000 0.281 825 W C 0.019 176.635 176.519 0.161 0.000 1.167 825 W CA -0.796 56.570 57.345 0.036 0.000 1.506 825 W CB 0.502 30.007 29.460 0.074 0.000 0.985 825 W HN -0.046 nan 8.180 nan 0.000 0.590 826 E N 1.359 121.751 120.200 0.321 0.000 2.344 826 E HA 0.154 4.501 4.350 -0.005 0.000 0.270 826 E C -1.194 175.590 176.600 0.306 0.000 1.021 826 E CA -0.151 56.460 56.400 0.351 0.000 0.887 826 E CB 0.272 30.130 29.700 0.264 0.000 0.997 826 E HN -0.060 nan 8.360 nan 0.000 0.429 827 F N 5.869 125.910 119.950 0.151 0.000 2.520 827 F HA 0.524 5.047 4.527 -0.006 0.000 0.322 827 F C -2.314 173.538 175.800 0.087 0.000 1.103 827 F CA -2.804 55.258 58.000 0.103 0.000 0.926 827 F CB 1.578 40.642 39.000 0.106 0.000 1.154 827 F HN 0.391 nan 8.300 nan 0.000 0.453 828 P HA 0.226 nan 4.420 nan 0.000 0.271 828 P C 0.186 177.340 177.300 -0.244 0.000 1.220 828 P CA 0.044 62.930 63.100 -0.358 0.000 0.768 828 P CB 0.726 32.200 31.700 -0.377 0.000 0.848 829 R N 2.244 122.715 120.500 -0.047 0.000 2.120 829 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 829 R C 1.189 177.498 176.300 0.014 0.000 1.123 829 R CA 1.709 57.828 56.100 0.031 0.000 0.975 829 R CB -0.381 29.941 30.300 0.037 0.000 0.866 829 R HN 0.617 nan 8.270 nan 0.000 0.446 830 D N -0.144 120.235 120.400 -0.035 0.000 2.363 830 D HA -0.114 4.523 4.640 -0.005 0.000 0.226 830 D C 0.931 177.223 176.300 -0.012 0.000 1.020 830 D CA 0.597 54.584 54.000 -0.021 0.000 0.892 830 D CB -0.041 40.741 40.800 -0.030 0.000 0.900 830 D HN 0.094 nan 8.370 nan 0.000 0.531 831 R N -0.131 120.349 120.500 -0.033 0.000 2.507 831 R HA 0.341 4.678 4.340 -0.005 0.000 0.298 831 R C -0.118 176.369 176.300 0.312 0.000 0.999 831 R CA -0.279 55.873 56.100 0.087 0.000 1.082 831 R CB 0.809 31.067 30.300 -0.070 0.000 1.246 831 R HN 0.182 nan 8.270 nan 0.000 0.553 832 L N 1.424 122.793 121.223 0.243 0.000 2.325 832 L HA 0.383 4.720 4.340 -0.005 0.000 0.281 832 L C -0.439 176.499 176.870 0.113 0.000 1.004 832 L CA -0.586 54.392 54.840 0.230 0.000 0.823 832 L CB 2.027 44.225 42.059 0.232 0.000 1.236 832 L HN -0.150 nan 8.230 nan 0.000 0.415 833 K N 5.298 125.746 120.400 0.080 0.000 2.389 833 K HA 0.488 4.805 4.320 -0.005 0.000 0.261 833 K C -0.732 175.873 176.600 0.009 0.000 1.014 833 K CA -0.593 55.715 56.287 0.035 0.000 0.920 833 K CB 0.901 33.417 32.500 0.026 0.000 1.149 833 K HN 0.528 nan 8.250 nan 0.000 0.444 834 L N 3.093 124.319 121.223 0.004 0.000 2.461 834 L HA 0.278 4.615 4.340 -0.005 0.000 0.272 834 L C 0.986 177.838 176.870 -0.030 0.000 1.197 834 L CA -0.000 54.831 54.840 -0.014 0.000 0.836 834 L CB 0.724 42.779 42.059 -0.008 0.000 1.105 834 L HN 0.883 nan 8.230 nan 0.000 0.477 835 G N 1.927 110.698 108.800 -0.049 0.000 3.259 835 G HA2 0.316 4.273 3.960 -0.005 0.000 0.178 835 G HA3 0.316 4.273 3.960 -0.005 0.000 0.178 835 G C -0.828 174.043 174.900 -0.049 0.000 1.129 835 G CA -0.613 44.452 45.100 -0.058 0.000 0.816 835 G HN 0.353 nan 8.290 nan 0.000 0.634 836 K N 1.508 121.876 120.400 -0.054 0.000 2.326 836 K HA 0.266 4.583 4.320 -0.005 0.000 0.275 836 K C -2.347 174.240 176.600 -0.022 0.000 1.018 836 K CA -1.212 55.056 56.287 -0.031 0.000 0.962 836 K CB 1.358 33.844 32.500 -0.023 0.000 0.953 836 K HN 0.103 nan 8.250 nan 0.000 0.475 837 P HA 0.085 nan 4.420 nan 0.000 0.271 837 P C 0.332 177.640 177.300 0.013 0.000 1.216 837 P CA 0.034 63.131 63.100 -0.004 0.000 0.776 837 P CB 0.537 32.235 31.700 -0.004 0.000 0.881 838 L N 0.743 121.978 121.223 0.020 0.000 2.470 838 L HA 0.407 4.744 4.340 -0.005 0.000 0.219 838 L C 1.288 178.171 176.870 0.021 0.000 1.071 838 L CA 0.677 55.542 54.840 0.041 0.000 0.850 838 L CB -0.148 41.954 42.059 0.071 0.000 1.040 838 L HN 0.623 nan 8.230 nan 0.000 0.475 839 G N -0.979 107.823 108.800 0.004 0.000 2.325 839 G HA2 0.518 4.475 3.960 -0.005 0.000 0.295 839 G HA3 0.518 4.475 3.960 -0.005 0.000 0.295 839 G C -1.453 173.437 174.900 -0.016 0.000 1.274 839 G CA -0.253 44.845 45.100 -0.003 0.000 0.857 839 G HN 0.042 nan 8.290 nan 0.000 0.499 846 V N 5.274 125.157 119.914 -0.052 0.000 2.398 846 V HA 0.627 4.744 4.120 -0.005 0.000 0.286 846 V C 0.095 176.173 176.094 -0.027 0.000 1.026 846 V CA -0.499 61.768 62.300 -0.055 0.000 0.868 846 V CB 1.112 32.895 31.823 -0.067 0.000 0.982 846 V HN 0.621 nan 8.190 nan 0.000 0.443 847 I N 0.489 121.042 120.570 -0.028 0.000 2.689 847 I HA 0.691 4.858 4.170 -0.005 0.000 0.299 847 I C -0.153 175.943 176.117 -0.036 0.000 1.059 847 I CA -0.884 60.401 61.300 -0.025 0.000 1.055 847 I CB 2.131 40.113 38.000 -0.030 0.000 1.243 847 I HN 0.464 nan 8.210 nan 0.000 0.425 848 E N 3.092 123.253 120.200 -0.065 0.000 2.392 848 E HA 0.537 4.884 4.350 -0.005 0.000 0.264 848 E C -0.407 176.103 176.600 -0.150 0.000 1.024 848 E CA -0.291 56.000 56.400 -0.181 0.000 0.903 848 E CB 1.298 30.822 29.700 -0.294 0.000 0.963 848 E HN 0.771 nan 8.360 nan 0.000 0.432 849 A N 2.995 125.712 122.820 -0.172 0.000 2.587 849 A HA 0.416 4.732 4.320 -0.005 0.000 0.293 849 A C -1.528 175.987 177.584 -0.115 0.000 1.087 849 A CA -0.931 51.043 52.037 -0.104 0.000 0.692 849 A CB 1.552 20.524 19.000 -0.045 0.000 1.291 849 A HN 0.505 nan 8.150 nan 0.000 0.407 850 D N 1.211 121.580 120.400 -0.052 0.000 2.303 850 D HA 0.578 5.215 4.640 -0.005 0.000 0.236 850 D C -0.251 176.085 176.300 0.059 0.000 1.068 850 D CA 0.386 54.376 54.000 -0.017 0.000 0.830 850 D CB 1.735 42.535 40.800 0.000 0.000 1.109 850 D HN 0.761 nan 8.370 nan 0.000 0.496 851 A N 2.549 125.404 122.820 0.057 0.000 2.303 851 A HA 0.515 4.832 4.320 -0.005 0.000 0.320 851 A C -0.970 176.751 177.584 0.228 0.000 1.192 851 A CA -0.734 51.385 52.037 0.136 0.000 0.821 851 A CB 0.477 19.396 19.000 -0.136 0.000 1.188 851 A HN 0.452 nan 8.150 nan 0.000 0.492 852 F N 2.944 123.047 119.950 0.256 0.000 2.405 852 F HA 0.518 5.045 4.527 -0.001 0.000 0.355 852 F C 1.140 177.103 175.800 0.271 0.000 1.121 852 F CA 0.493 58.603 58.000 0.183 0.000 1.112 852 F CB 1.059 40.126 39.000 0.113 0.000 1.126 852 F HN 1.187 nan 8.300 nan 0.000 0.481 853 G N 5.650 114.079 108.800 -0.619 0.000 2.147 853 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.244 853 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.244 853 G C 0.933 175.815 174.900 -0.030 0.000 1.005 853 G CA 0.420 45.235 45.100 -0.475 0.000 0.713 853 G HN 0.845 nan 8.290 nan 0.000 0.515 854 I N 0.597 121.146 120.570 -0.035 0.000 2.676 854 I HA 0.011 4.178 4.170 -0.005 0.000 0.259 854 I C 1.812 177.881 176.117 -0.081 0.000 1.194 854 I CA 1.799 63.018 61.300 -0.135 0.000 1.473 854 I CB 0.149 37.842 38.000 -0.512 0.000 1.096 854 I HN 0.297 nan 8.210 nan 0.000 0.443 855 D N -0.272 120.077 120.400 -0.085 0.000 2.463 855 D HA 0.016 4.653 4.640 -0.005 0.000 0.224 855 D C 0.671 176.925 176.300 -0.076 0.000 1.174 855 D CA -0.117 53.840 54.000 -0.072 0.000 0.829 855 D CB 0.073 40.832 40.800 -0.068 0.000 0.993 855 D HN 0.138 nan 8.370 nan 0.000 0.497 856 K N -0.854 119.501 120.400 -0.075 0.000 3.547 856 K HA -0.161 4.156 4.320 -0.005 0.000 0.309 856 K C 0.462 177.001 176.600 -0.102 0.000 1.324 856 K CA 1.478 57.718 56.287 -0.078 0.000 0.988 856 K CB -2.749 29.713 32.500 -0.063 0.000 1.261 856 K HN 0.609 nan 8.250 nan 0.000 0.444 857 T N -2.139 112.341 114.554 -0.122 0.000 2.902 857 T HA 0.630 4.977 4.350 -0.005 0.000 0.280 857 T C 0.788 175.366 174.700 -0.203 0.000 0.992 857 T CA -0.177 61.855 62.100 -0.114 0.000 1.015 857 T CB 1.931 70.753 68.868 -0.077 0.000 1.044 857 T HN 0.219 nan 8.240 nan 0.000 0.520 858 A N 1.917 124.665 122.820 -0.121 0.000 2.916 858 A HA 0.464 4.781 4.320 -0.005 0.000 0.254 858 A C 0.921 178.509 177.584 0.005 0.000 1.544 858 A CA -0.475 51.509 52.037 -0.088 0.000 1.224 858 A CB -1.613 17.467 19.000 0.134 0.000 1.012 858 A HN 1.035 nan 8.150 nan 0.000 0.636 859 T N -3.158 111.291 114.554 -0.176 0.000 2.885 859 T HA 0.467 4.814 4.350 -0.005 0.000 0.285 859 T C -0.314 174.399 174.700 0.022 0.000 1.019 859 T CA -0.775 61.322 62.100 -0.004 0.000 1.010 859 T CB 1.147 70.004 68.868 -0.019 0.000 1.022 859 T HN 0.186 nan 8.240 nan 0.000 0.466 860 C N 3.264 122.679 119.300 0.190 0.000 2.482 860 C HA 0.554 5.011 4.460 -0.005 0.000 0.378 860 C C 0.807 175.836 174.990 0.066 0.000 1.284 860 C CA -0.685 58.441 59.018 0.179 0.000 1.826 860 C CB -1.220 26.628 27.740 0.180 0.000 2.473 860 C HN 0.756 nan 8.230 nan 0.000 0.562 861 R N 2.161 122.680 120.500 0.031 0.000 2.599 861 R HA 0.444 4.781 4.340 -0.005 0.000 0.295 861 R C -0.500 175.780 176.300 -0.033 0.000 0.963 861 R CA -0.421 55.677 56.100 -0.002 0.000 0.883 861 R CB 1.645 31.934 30.300 -0.017 0.000 1.171 861 R HN 0.588 nan 8.270 nan 0.000 0.450 862 T N 2.608 117.127 114.554 -0.058 0.000 2.870 862 T HA 0.267 4.614 4.350 -0.005 0.000 0.300 862 T C 0.389 175.028 174.700 -0.101 0.000 0.989 862 T CA -0.393 61.603 62.100 -0.174 0.000 1.139 862 T CB 0.641 69.299 68.868 -0.350 0.000 0.920 862 T HN 0.433 nan 8.240 nan 0.000 0.537 863 V N -0.196 119.636 119.914 -0.137 0.000 3.141 863 V HA 1.007 5.124 4.120 -0.005 0.000 0.312 863 V C -0.573 175.508 176.094 -0.021 0.000 1.157 863 V CA -1.681 60.606 62.300 -0.021 0.000 1.041 863 V CB 1.737 33.520 31.823 -0.065 0.000 1.071 863 V HN 0.968 nan 8.190 nan 0.000 0.441 864 A N 1.238 124.104 122.820 0.077 0.000 2.288 864 A HA 0.839 5.156 4.320 -0.005 0.000 0.320 864 A C -0.642 176.934 177.584 -0.014 0.000 1.217 864 A CA -0.622 51.454 52.037 0.064 0.000 0.840 864 A CB 1.196 20.277 19.000 0.136 0.000 1.179 864 A HN 1.363 nan 8.150 nan 0.000 0.504 865 V N 3.022 122.914 119.914 -0.035 0.000 2.409 865 V HA 0.361 4.478 4.120 -0.005 0.000 0.291 865 V C 0.160 176.209 176.094 -0.076 0.000 1.020 865 V CA -0.685 61.584 62.300 -0.052 0.000 0.848 865 V CB 1.456 33.260 31.823 -0.032 0.000 0.990 865 V HN 0.909 nan 8.190 nan 0.000 0.430 866 K N 6.513 126.846 120.400 -0.112 0.000 2.227 866 K HA 0.740 5.057 4.320 -0.005 0.000 0.280 866 K C -0.468 176.073 176.600 -0.098 0.000 1.041 866 K CA -0.429 55.779 56.287 -0.132 0.000 0.905 866 K CB 0.829 33.204 32.500 -0.209 0.000 1.068 866 K HN 0.846 nan 8.250 nan 0.000 0.470 867 M N 3.008 122.562 119.600 -0.077 0.000 2.619 867 M HA 0.477 4.954 4.480 -0.005 0.000 0.297 867 M C -1.379 174.891 176.300 -0.051 0.000 1.229 867 M CA -1.099 54.167 55.300 -0.057 0.000 0.860 867 M CB 1.516 34.096 32.600 -0.033 0.000 1.741 867 M HN 0.309 nan 8.290 nan 0.000 0.462 874 H N 1.241 120.316 119.070 0.010 0.000 2.319 874 H HA -0.026 4.527 4.556 -0.005 0.000 0.297 874 H C 2.387 177.745 175.328 0.050 0.000 1.097 874 H CA 3.107 59.165 56.048 0.017 0.000 1.285 874 H CB -0.360 29.397 29.762 -0.008 0.000 1.368 874 H HN 0.618 nan 8.280 nan 0.000 0.495 875 S N -0.417 115.264 115.700 -0.032 0.000 2.365 875 S HA -0.227 4.240 4.470 -0.005 0.000 0.225 875 S C 1.999 176.544 174.600 -0.092 0.000 1.039 875 S CA 1.938 60.083 58.200 -0.092 0.000 1.033 875 S CB -0.212 62.977 63.200 -0.018 0.000 0.887 875 S HN 0.700 nan 8.310 nan 0.000 0.447 876 E N -0.567 119.611 120.200 -0.037 0.000 2.107 876 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 876 E C 2.152 178.728 176.600 -0.040 0.000 0.982 876 E CA 0.954 57.332 56.400 -0.035 0.000 0.809 876 E CB -0.336 29.358 29.700 -0.012 0.000 0.756 876 E HN 0.621 nan 8.360 nan 0.000 0.459 877 H N 1.884 120.896 119.070 -0.097 0.000 2.319 877 H HA -0.136 4.417 4.556 -0.005 0.000 0.299 877 H C 2.245 177.488 175.328 -0.142 0.000 1.092 877 H CA 1.949 57.940 56.048 -0.095 0.000 1.302 877 H CB 0.090 29.826 29.762 -0.045 0.000 1.373 877 H HN 0.042 nan 8.280 nan 0.000 0.497 878 R N 0.673 121.109 120.500 -0.107 0.000 2.083 878 R HA -0.124 4.213 4.340 -0.005 0.000 0.237 878 R C 2.405 178.607 176.300 -0.162 0.000 1.137 878 R CA 1.541 57.533 56.100 -0.180 0.000 0.951 878 R CB -0.457 29.647 30.300 -0.327 0.000 0.851 878 R HN 0.311 nan 8.270 nan 0.000 0.434 879 A N 1.264 123.998 122.820 -0.143 0.000 1.898 879 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 879 A C 2.091 179.594 177.584 -0.135 0.000 1.181 879 A CA 1.180 53.146 52.037 -0.118 0.000 0.620 879 A CB -0.549 18.395 19.000 -0.093 0.000 0.819 879 A HN 0.390 nan 8.150 nan 0.000 0.442 880 L N -1.022 120.098 121.223 -0.171 0.000 2.056 880 L HA -0.077 4.260 4.340 -0.005 0.000 0.207 880 L C 2.384 179.118 176.870 -0.227 0.000 1.078 880 L CA 1.721 56.445 54.840 -0.194 0.000 0.749 880 L CB -0.501 41.434 42.059 -0.206 0.000 0.901 880 L HN 0.280 nan 8.230 nan 0.000 0.433 881 M N -1.220 118.203 119.600 -0.295 0.000 2.117 881 M HA -0.176 4.301 4.480 -0.005 0.000 0.262 881 M C 2.382 178.581 176.300 -0.167 0.000 1.065 881 M CA 1.534 56.673 55.300 -0.268 0.000 1.114 881 M CB -1.119 31.316 32.600 -0.274 0.000 1.361 881 M HN 0.271 nan 8.290 nan 0.000 0.408 882 S N 0.314 115.933 115.700 -0.136 0.000 2.353 882 S HA -0.222 4.245 4.470 -0.005 0.000 0.222 882 S C 1.765 176.316 174.600 -0.082 0.000 1.035 882 S CA 1.850 59.993 58.200 -0.094 0.000 1.025 882 S CB -0.397 62.751 63.200 -0.087 0.000 0.902 882 S HN 0.558 nan 8.310 nan 0.000 0.440 883 E N 0.768 120.918 120.200 -0.084 0.000 2.070 883 E HA -0.235 4.112 4.350 -0.005 0.000 0.197 883 E C 2.086 178.651 176.600 -0.058 0.000 1.004 883 E CA 1.385 57.755 56.400 -0.049 0.000 0.805 883 E CB -0.290 29.379 29.700 -0.050 0.000 0.744 883 E HN 0.338 nan 8.360 nan 0.000 0.451 884 L N 1.245 122.401 121.223 -0.112 0.000 2.012 884 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 884 L C 2.056 178.849 176.870 -0.129 0.000 1.073 884 L CA 2.057 56.811 54.840 -0.143 0.000 0.748 884 L CB -0.397 41.544 42.059 -0.197 0.000 0.891 884 L HN 0.021 nan 8.230 nan 0.000 0.431 885 K N -0.644 119.704 120.400 -0.087 0.000 2.148 885 K HA -0.082 4.235 4.320 -0.005 0.000 0.204 885 K C 2.101 178.698 176.600 -0.005 0.000 1.050 885 K CA 1.648 57.916 56.287 -0.033 0.000 0.942 885 K CB -0.217 32.277 32.500 -0.011 0.000 0.724 885 K HN 0.373 nan 8.250 nan 0.000 0.446 886 I N 0.963 121.524 120.570 -0.014 0.000 2.252 886 I HA -0.265 3.901 4.170 -0.005 0.000 0.245 886 I C 2.034 178.178 176.117 0.044 0.000 1.102 886 I CA 1.059 62.374 61.300 0.025 0.000 1.385 886 I CB -0.126 37.870 38.000 -0.007 0.000 1.064 886 I HN 0.112 nan 8.210 nan 0.000 0.414 887 L N 0.266 121.485 121.223 -0.007 0.000 2.083 887 L HA -0.233 4.104 4.340 -0.005 0.000 0.209 887 L C 2.474 179.301 176.870 -0.071 0.000 1.083 887 L CA 1.484 56.310 54.840 -0.023 0.000 0.752 887 L CB -0.428 41.610 42.059 -0.036 0.000 0.899 887 L HN 0.239 nan 8.230 nan 0.000 0.433 888 I N -0.958 119.522 120.570 -0.150 0.000 2.202 888 I HA -0.325 3.842 4.170 -0.005 0.000 0.242 888 I C 2.617 178.769 176.117 0.057 0.000 1.091 888 I CA 1.368 62.578 61.300 -0.150 0.000 1.368 888 I CB -0.399 37.477 38.000 -0.207 0.000 1.058 888 I HN 0.304 nan 8.210 nan 0.000 0.410 889 H N 1.252 120.323 119.070 0.002 0.000 2.353 889 H HA -0.139 4.414 4.556 -0.005 0.000 0.300 889 H C 2.125 177.472 175.328 0.032 0.000 1.090 889 H CA 1.901 57.964 56.048 0.025 0.000 1.327 889 H CB -0.078 29.683 29.762 -0.002 0.000 1.383 889 H HN 0.235 nan 8.280 nan 0.000 0.508 890 I N -0.119 120.422 120.570 -0.048 0.000 2.252 890 I HA -0.033 4.134 4.170 -0.005 0.000 0.245 890 I C 1.606 177.750 176.117 0.044 0.000 1.102 890 I CA 0.865 62.114 61.300 -0.086 0.000 1.385 890 I CB -0.571 37.447 38.000 0.030 0.000 1.064 890 I HN 0.671 nan 8.210 nan 0.000 0.414 891 G N -0.190 108.703 108.800 0.154 0.000 2.681 891 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.220 891 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.220 891 G C -0.458 174.662 174.900 0.367 0.000 1.353 891 G CA -0.048 45.221 45.100 0.281 0.000 0.872 891 G HN 0.570 nan 8.290 nan 0.000 0.557 892 H N -0.262 118.936 119.070 0.212 0.000 2.473 892 H HA 0.748 5.301 4.556 -0.005 0.000 0.327 892 H C -0.143 175.010 175.328 -0.291 0.000 1.105 892 H CA 0.186 56.250 56.048 0.027 0.000 1.280 892 H CB 1.135 30.915 29.762 0.030 0.000 1.450 892 H HN 0.940 nan 8.280 nan 0.000 0.492 893 H N 3.450 121.776 119.070 -1.240 0.000 3.046 893 H HA 0.121 4.674 4.556 -0.005 0.000 0.363 893 H C 0.002 174.774 175.328 -0.926 0.000 1.203 893 H CA -0.785 54.545 56.048 -1.195 0.000 1.169 893 H CB 1.050 29.800 29.762 -1.685 0.000 1.851 893 H HN 0.589 nan 8.280 nan 0.000 0.546 894 L N 2.938 123.673 121.223 -0.813 0.000 2.129 894 L HA -0.090 4.247 4.340 -0.005 0.000 0.212 894 L C 0.219 176.987 176.870 -0.170 0.000 1.087 894 L CA 2.125 56.742 54.840 -0.372 0.000 0.757 894 L CB -0.467 41.417 42.059 -0.291 0.000 0.896 894 L HN 0.741 nan 8.230 nan 0.000 0.434 895 N N -1.416 117.294 118.700 0.016 0.000 2.279 895 N HA 0.203 4.940 4.740 -0.005 0.000 0.226 895 N C -0.671 174.818 175.510 -0.036 0.000 1.126 895 N CA 0.246 53.314 53.050 0.029 0.000 0.846 895 N CB 0.670 39.195 38.487 0.063 0.000 1.050 895 N HN 0.287 nan 8.380 nan 0.000 0.502 896 V N -3.497 116.365 119.914 -0.086 0.000 3.001 896 V HA 0.543 4.660 4.120 -0.005 0.000 0.314 896 V C 0.134 176.180 176.094 -0.081 0.000 1.099 896 V CA -1.037 61.207 62.300 -0.093 0.000 0.989 896 V CB 1.698 33.478 31.823 -0.071 0.000 1.040 896 V HN -0.266 nan 8.190 nan 0.000 0.434 897 V N 4.116 123.994 119.914 -0.061 0.000 2.381 897 V HA 0.222 4.339 4.120 -0.005 0.000 0.257 897 V C 0.549 176.687 176.094 0.074 0.000 1.057 897 V CA -0.128 62.191 62.300 0.033 0.000 1.013 897 V CB -0.814 31.095 31.823 0.144 0.000 1.069 897 V HN 0.893 nan 8.190 nan 0.000 0.484 898 N N 3.260 121.997 118.700 0.062 0.000 2.525 898 N HA 0.260 4.996 4.740 -0.005 0.000 0.271 898 N C -0.267 175.322 175.510 0.132 0.000 1.194 898 N CA -0.603 52.504 53.050 0.095 0.000 0.964 898 N CB 1.824 40.391 38.487 0.134 0.000 1.126 898 N HN 0.490 nan 8.380 nan 0.000 0.452 899 L N 2.046 123.337 121.223 0.113 0.000 2.410 899 L HA 0.095 4.432 4.340 -0.005 0.000 0.273 899 L C 0.736 177.721 176.870 0.192 0.000 1.152 899 L CA 0.476 55.352 54.840 0.060 0.000 0.855 899 L CB 0.261 42.216 42.059 -0.173 0.000 1.129 899 L HN 0.546 nan 8.230 nan 0.000 0.463 900 L N 4.352 125.673 121.223 0.163 0.000 2.500 900 L HA 0.539 4.876 4.340 -0.005 0.000 0.219 900 L C 0.937 177.971 176.870 0.273 0.000 1.057 900 L CA 0.369 55.324 54.840 0.192 0.000 0.854 900 L CB 0.002 42.080 42.059 0.032 0.000 1.078 900 L HN 0.838 nan 8.230 nan 0.000 0.480 901 G N -0.509 108.435 108.800 0.240 0.000 2.320 901 G HA2 0.629 4.586 3.960 -0.005 0.000 0.296 901 G HA3 0.629 4.586 3.960 -0.005 0.000 0.296 901 G C -2.223 172.816 174.900 0.231 0.000 1.306 901 G CA 0.103 45.401 45.100 0.329 0.000 0.836 901 G HN 0.094 nan 8.290 nan 0.000 0.517 902 A N -1.632 121.378 122.820 0.317 0.000 2.594 902 A HA 0.676 4.993 4.320 -0.005 0.000 0.295 902 A C -1.038 176.695 177.584 0.248 0.000 1.071 902 A CA -0.279 51.886 52.037 0.213 0.000 0.685 902 A CB 1.173 20.260 19.000 0.146 0.000 1.285 902 A HN 1.735 nan 8.150 nan 0.000 0.405 903 C N 1.995 121.381 119.300 0.142 0.000 2.335 903 C HA 0.614 5.071 4.460 -0.005 0.000 0.318 903 C C 1.447 176.469 174.990 0.053 0.000 1.150 903 C CA 0.249 59.345 59.018 0.130 0.000 1.466 903 C CB -0.382 27.433 27.740 0.124 0.000 2.024 903 C HN 1.005 nan 8.230 nan 0.000 0.429 904 T N -1.584 113.001 114.554 0.052 0.000 2.959 904 T HA 0.161 4.508 4.350 -0.005 0.000 0.254 904 T C 0.487 175.218 174.700 0.051 0.000 1.003 904 T CA -0.047 62.044 62.100 -0.014 0.000 0.950 904 T CB 0.049 68.806 68.868 -0.184 0.000 1.090 904 T HN 0.538 nan 8.240 nan 0.000 0.503 905 K N 2.863 123.315 120.400 0.086 0.000 2.485 905 K HA 0.264 4.581 4.320 -0.005 0.000 0.277 905 K C -2.438 174.196 176.600 0.058 0.000 0.990 905 K CA -1.262 55.073 56.287 0.080 0.000 0.994 905 K CB 0.145 32.691 32.500 0.077 0.000 0.906 905 K HN 0.228 nan 8.250 nan 0.000 0.488 906 P HA -0.007 nan 4.420 nan 0.000 0.269 906 P C 0.361 177.679 177.300 0.030 0.000 1.217 906 P CA 0.309 63.431 63.100 0.036 0.000 0.783 906 P CB 0.533 32.249 31.700 0.027 0.000 0.898 907 G N -0.756 108.058 108.800 0.024 0.000 2.163 907 G HA2 0.154 4.111 3.960 -0.005 0.000 0.213 907 G HA3 0.154 4.111 3.960 -0.005 0.000 0.213 907 G C 0.227 175.139 174.900 0.020 0.000 0.991 907 G CA -0.259 44.852 45.100 0.019 0.000 0.653 907 G HN 0.979 nan 8.290 nan 0.000 0.518 908 G N -0.876 107.940 108.800 0.026 0.000 2.495 908 G HA2 0.772 4.729 3.960 -0.005 0.000 0.294 908 G HA3 0.772 4.729 3.960 -0.005 0.000 0.294 908 G C -3.049 171.870 174.900 0.032 0.000 1.397 908 G CA 0.067 45.183 45.100 0.027 0.000 0.790 908 G HN 0.430 nan 8.290 nan 0.000 0.486 909 P HA 0.346 nan 4.420 nan 0.000 0.272 909 P C -0.297 177.019 177.300 0.027 0.000 1.223 909 P CA -0.496 62.621 63.100 0.028 0.000 0.784 909 P CB 1.196 32.906 31.700 0.017 0.000 0.923 910 L N 3.183 124.419 121.223 0.023 0.000 2.462 910 L HA 0.232 4.569 4.340 -0.005 0.000 0.272 910 L C -0.169 176.678 176.870 -0.038 0.000 1.166 910 L CA 0.933 55.761 54.840 -0.019 0.000 0.880 910 L CB -0.604 41.414 42.059 -0.068 0.000 1.142 910 L HN 0.329 nan 8.230 nan 0.000 0.473 911 M N 5.087 124.667 119.600 -0.034 0.000 2.386 911 M HA 0.458 4.935 4.480 -0.005 0.000 0.293 911 M C -1.365 174.912 176.300 -0.038 0.000 1.120 911 M CA -0.698 54.585 55.300 -0.028 0.000 0.909 911 M CB 2.363 34.973 32.600 0.017 0.000 1.661 911 M HN 0.231 nan 8.290 nan 0.000 0.452 912 V N 4.547 124.420 119.914 -0.067 0.000 2.409 912 V HA 0.540 4.657 4.120 -0.005 0.000 0.291 912 V C -0.527 175.528 176.094 -0.065 0.000 1.020 912 V CA -0.529 61.725 62.300 -0.077 0.000 0.848 912 V CB 1.743 33.489 31.823 -0.128 0.000 0.990 912 V HN 0.690 nan 8.190 nan 0.000 0.430 913 I N 6.275 126.826 120.570 -0.031 0.000 2.354 913 I HA 0.692 4.859 4.170 -0.005 0.000 0.292 913 I C -0.130 175.978 176.117 -0.015 0.000 0.989 913 I CA -0.720 60.558 61.300 -0.036 0.000 1.188 913 I CB 1.734 39.693 38.000 -0.067 0.000 1.342 913 I HN 0.526 nan 8.210 nan 0.000 0.457 914 V N 1.386 121.299 119.914 -0.003 0.000 3.141 914 V HA 0.541 4.658 4.120 -0.005 0.000 0.312 914 V C -0.284 175.854 176.094 0.073 0.000 1.157 914 V CA -1.028 61.303 62.300 0.051 0.000 1.041 914 V CB 1.742 33.616 31.823 0.085 0.000 1.071 914 V HN 0.699 nan 8.190 nan 0.000 0.441 915 E N 1.162 121.420 120.200 0.098 0.000 2.452 915 E HA 0.190 4.537 4.350 -0.005 0.000 0.261 915 E C -1.218 175.465 176.600 0.137 0.000 0.987 915 E CA 0.216 56.678 56.400 0.104 0.000 0.926 915 E CB 0.658 30.407 29.700 0.082 0.000 0.934 915 E HN 0.585 nan 8.360 nan 0.000 0.452 916 F N 3.361 123.306 119.950 -0.008 0.000 2.408 916 F HA 0.299 4.824 4.527 -0.003 0.000 0.344 916 F C -0.741 175.044 175.800 -0.024 0.000 1.112 916 F CA -1.079 56.908 58.000 -0.021 0.000 1.096 916 F CB 0.740 39.717 39.000 -0.039 0.000 1.129 916 F HN 0.332 nan 8.300 nan 0.000 0.486 917 C N 8.002 126.845 119.300 -0.762 0.000 2.335 917 C HA 0.270 4.727 4.460 -0.005 0.000 0.318 917 C C 1.508 175.943 174.990 -0.924 0.000 1.150 917 C CA -1.113 57.560 59.018 -0.576 0.000 1.466 917 C CB 0.330 27.902 27.740 -0.280 0.000 2.024 917 C HN 1.072 nan 8.230 nan 0.000 0.429 918 K N 1.562 121.423 120.400 -0.898 0.000 2.103 918 K HA -0.127 4.190 4.320 -0.005 0.000 0.207 918 K C 0.736 176.905 176.600 -0.719 0.000 1.048 918 K CA 1.940 57.706 56.287 -0.869 0.000 0.930 918 K CB -0.042 32.052 32.500 -0.676 0.000 0.716 918 K HN 0.687 nan 8.250 nan 0.000 0.444 919 F N 0.660 120.441 119.950 -0.283 0.000 2.765 919 F HA 0.227 4.751 4.527 -0.004 0.000 0.302 919 F C 1.426 177.120 175.800 -0.176 0.000 1.111 919 F CA 0.481 58.350 58.000 -0.218 0.000 1.359 919 F CB 0.135 38.907 39.000 -0.379 0.000 1.097 919 F HN 0.309 nan 8.300 nan 0.000 0.577 920 G N 1.313 110.050 108.800 -0.105 0.000 2.562 920 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.250 920 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.250 920 G C -0.193 174.681 174.900 -0.043 0.000 1.269 920 G CA -0.227 44.834 45.100 -0.065 0.000 0.919 920 G HN 0.652 nan 8.290 nan 0.000 0.574 921 N N -0.247 118.450 118.700 -0.005 0.000 2.525 921 N HA 0.436 5.173 4.740 -0.005 0.000 0.271 921 N C 1.269 176.786 175.510 0.011 0.000 1.194 921 N CA 0.051 53.097 53.050 -0.007 0.000 0.964 921 N CB 1.200 39.692 38.487 0.008 0.000 1.126 921 N HN 0.876 nan 8.380 nan 0.000 0.452 922 L N 1.741 122.949 121.223 -0.025 0.000 2.093 922 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 922 L C 2.220 179.115 176.870 0.042 0.000 1.085 922 L CA 1.545 56.366 54.840 -0.031 0.000 0.755 922 L CB -1.162 40.838 42.059 -0.097 0.000 0.904 922 L HN 0.879 nan 8.230 nan 0.000 0.435 923 S N -1.595 114.132 115.700 0.047 0.000 2.348 923 S HA -0.199 4.268 4.470 -0.005 0.000 0.221 923 S C 1.917 176.546 174.600 0.048 0.000 1.033 923 S CA 1.964 60.201 58.200 0.061 0.000 1.010 923 S CB -0.393 62.861 63.200 0.090 0.000 0.891 923 S HN 0.626 nan 8.310 nan 0.000 0.442 924 T N 0.473 115.061 114.554 0.058 0.000 2.788 924 T HA -0.085 4.262 4.350 -0.005 0.000 0.268 924 T C 1.477 176.206 174.700 0.049 0.000 1.044 924 T CA 1.566 63.695 62.100 0.049 0.000 1.139 924 T CB -0.514 68.389 68.868 0.059 0.000 0.867 924 T HN 0.599 nan 8.240 nan 0.000 0.454 925 Y N 1.827 122.101 120.300 -0.043 0.000 2.133 925 Y HA -0.039 4.508 4.550 -0.005 0.000 0.287 925 Y C 2.015 177.859 175.900 -0.093 0.000 1.134 925 Y CA 1.097 59.160 58.100 -0.061 0.000 1.133 925 Y CB -0.555 37.855 38.460 -0.083 0.000 0.987 925 Y HN 0.090 nan 8.280 nan 0.000 0.502 926 L N -0.102 121.055 121.223 -0.110 0.000 2.042 926 L HA -0.267 4.070 4.340 -0.005 0.000 0.210 926 L C 2.648 179.351 176.870 -0.277 0.000 1.076 926 L CA 1.621 56.317 54.840 -0.240 0.000 0.749 926 L CB -0.597 41.381 42.059 -0.136 0.000 0.893 926 L HN 0.172 nan 8.230 nan 0.000 0.432 927 R N 0.021 120.418 120.500 -0.171 0.000 2.091 927 R HA -0.175 4.162 4.340 -0.005 0.000 0.238 927 R C 2.553 178.744 176.300 -0.181 0.000 1.136 927 R CA 1.799 57.813 56.100 -0.142 0.000 0.959 927 R CB -0.426 29.837 30.300 -0.063 0.000 0.856 927 R HN 0.485 nan 8.270 nan 0.000 0.437 928 S N 0.313 115.880 115.700 -0.222 0.000 2.507 928 S HA -0.030 4.437 4.470 -0.005 0.000 0.235 928 S C 1.256 175.665 174.600 -0.320 0.000 0.988 928 S CA 0.818 58.878 58.200 -0.234 0.000 0.944 928 S CB 0.179 63.252 63.200 -0.213 0.000 0.762 928 S HN 0.108 nan 8.310 nan 0.000 0.526 929 K N 0.632 120.784 120.400 -0.413 0.000 2.399 929 K HA 0.312 4.629 4.320 -0.005 0.000 0.204 929 K C 1.413 177.820 176.600 -0.321 0.000 1.023 929 K CA -0.283 55.753 56.287 -0.419 0.000 1.127 929 K CB -0.004 32.179 32.500 -0.529 0.000 0.856 929 K HN 0.302 nan 8.250 nan 0.000 0.514 930 R N 0.862 121.200 120.500 -0.270 0.000 2.139 930 R HA -0.110 4.227 4.340 -0.005 0.000 0.243 930 R C 0.893 177.123 176.300 -0.116 0.000 1.145 930 R CA 1.346 57.314 56.100 -0.220 0.000 0.976 930 R CB -0.178 30.042 30.300 -0.133 0.000 0.866 930 R HN 0.373 nan 8.270 nan 0.000 0.449 931 N N -0.015 118.610 118.700 -0.125 0.000 2.280 931 N HA -0.011 4.726 4.740 -0.005 0.000 0.192 931 N C -0.267 175.134 175.510 -0.182 0.000 1.109 931 N CA 0.033 53.039 53.050 -0.074 0.000 0.855 931 N CB 0.508 38.959 38.487 -0.059 0.000 0.974 931 N HN 0.216 nan 8.380 nan 0.000 0.482 932 E N 0.602 120.570 120.200 -0.387 0.000 3.105 932 E HA 0.120 4.467 4.350 -0.005 0.000 0.219 932 E C -1.338 174.913 176.600 -0.582 0.000 1.064 932 E CA -0.314 55.492 56.400 -0.991 0.000 1.342 932 E CB 0.311 29.447 29.700 -0.940 0.000 1.295 932 E HN 0.175 nan 8.360 nan 0.000 0.438 933 F N 0.998 120.823 119.950 -0.208 0.000 2.539 933 F HA 0.528 5.051 4.527 -0.005 0.000 0.318 933 F C -1.392 174.525 175.800 0.195 0.000 1.135 933 F CA -1.165 56.813 58.000 -0.038 0.000 0.915 933 F CB 1.416 40.253 39.000 -0.272 0.000 1.176 933 F HN -0.118 nan 8.300 nan 0.000 0.440 934 V N 8.806 128.327 119.914 -0.656 0.000 2.709 934 V HA 0.485 4.602 4.120 -0.005 0.000 0.308 934 V C -2.135 173.355 176.094 -1.006 0.000 1.062 934 V CA -2.220 59.683 62.300 -0.662 0.000 0.901 934 V CB 2.415 34.056 31.823 -0.305 0.000 1.003 934 V HN 0.680 nan 8.190 nan 0.000 0.425 935 P HA -0.050 nan 4.420 nan 0.000 0.215 935 P C -0.628 176.448 177.300 -0.372 0.000 1.157 935 P CA 1.647 64.535 63.100 -0.354 0.000 0.874 935 P CB 0.076 31.797 31.700 0.036 0.000 0.790 997 F N 1.173 121.051 119.950 -0.120 0.000 2.389 997 F HA 0.332 4.855 4.527 -0.005 0.000 0.337 997 F C 1.225 176.806 175.800 -0.365 0.000 1.112 997 F CA -0.150 57.736 58.000 -0.190 0.000 1.192 997 F CB 0.752 39.646 39.000 -0.177 0.000 1.185 997 F HN -0.187 nan 8.300 nan 0.000 0.552 998 L N 2.137 123.206 121.223 -0.257 0.000 2.436 998 L HA 0.427 4.764 4.340 -0.005 0.000 0.265 998 L C 0.454 177.168 176.870 -0.261 0.000 1.168 998 L CA -0.268 54.312 54.840 -0.432 0.000 0.815 998 L CB 0.899 42.902 42.059 -0.093 0.000 1.109 998 L HN 0.776 nan 8.230 nan 0.000 0.462 999 T N -2.005 112.442 114.554 -0.179 0.000 2.804 999 T HA 0.393 4.740 4.350 -0.005 0.000 0.290 999 T C 0.913 175.645 174.700 0.054 0.000 1.099 999 T CA -0.915 61.085 62.100 -0.167 0.000 1.011 999 T CB 0.929 69.734 68.868 -0.106 0.000 1.291 999 T HN 0.393 nan 8.240 nan 0.000 0.523 1000 L N 0.188 121.371 121.223 -0.066 0.000 2.079 1000 L HA -0.057 4.280 4.340 -0.005 0.000 0.210 1000 L C 2.889 179.742 176.870 -0.029 0.000 1.081 1000 L CA 1.886 56.742 54.840 0.027 0.000 0.752 1000 L CB -0.597 41.391 42.059 -0.119 0.000 0.896 1000 L HN 0.829 nan 8.230 nan 0.000 0.433 1001 E N -0.115 120.010 120.200 -0.124 0.000 2.070 1001 E HA -0.255 4.092 4.350 -0.005 0.000 0.197 1001 E C 2.103 178.577 176.600 -0.209 0.000 1.004 1001 E CA 1.700 58.011 56.400 -0.149 0.000 0.805 1001 E CB -0.114 29.482 29.700 -0.174 0.000 0.744 1001 E HN 0.491 nan 8.360 nan 0.000 0.451 1002 H N -0.252 118.650 119.070 -0.279 0.000 2.321 1002 H HA -0.079 4.474 4.556 -0.005 0.000 0.300 1002 H C 2.294 177.151 175.328 -0.784 0.000 1.087 1002 H CA 1.593 57.306 56.048 -0.558 0.000 1.319 1002 H CB -0.106 29.393 29.762 -0.440 0.000 1.379 1002 H HN 0.222 nan 8.280 nan 0.000 0.501 1003 L N 0.372 121.419 121.223 -0.294 0.000 2.056 1003 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 1003 L C 2.575 179.371 176.870 -0.124 0.000 1.078 1003 L CA 0.895 55.518 54.840 -0.361 0.000 0.749 1003 L CB -0.384 41.250 42.059 -0.709 0.000 0.901 1003 L HN 0.179 nan 8.230 nan 0.000 0.433 1004 I N -0.783 119.837 120.570 0.084 0.000 2.252 1004 I HA -0.317 3.850 4.170 -0.005 0.000 0.245 1004 I C 2.883 179.080 176.117 0.132 0.000 1.102 1004 I CA 0.892 62.324 61.300 0.220 0.000 1.385 1004 I CB -0.432 37.655 38.000 0.144 0.000 1.064 1004 I HN 0.413 nan 8.210 nan 0.000 0.414 1005 C N 0.813 120.096 119.300 -0.029 0.000 2.413 1005 C HA -0.251 4.206 4.460 -0.005 0.000 0.276 1005 C C 2.916 178.023 174.990 0.196 0.000 1.236 1005 C CA 1.039 60.067 59.018 0.017 0.000 1.735 1005 C CB -0.964 26.667 27.740 -0.181 0.000 2.031 1005 C HN 0.475 nan 8.230 nan 0.000 0.474 1006 Y N 1.592 121.963 120.300 0.118 0.000 2.224 1006 Y HA -0.102 4.445 4.550 -0.005 0.000 0.289 1006 Y C 2.924 178.925 175.900 0.168 0.000 1.146 1006 Y CA 1.629 59.790 58.100 0.101 0.000 1.182 1006 Y CB -1.334 37.146 38.460 0.033 0.000 0.983 1006 Y HN 0.344 nan 8.280 nan 0.000 0.524 1007 S N -0.027 115.890 115.700 0.362 0.000 2.355 1007 S HA -0.181 4.286 4.470 -0.005 0.000 0.222 1007 S C 1.874 176.773 174.600 0.497 0.000 1.031 1007 S CA 1.222 59.666 58.200 0.406 0.000 0.993 1007 S CB -0.825 62.623 63.200 0.414 0.000 0.859 1007 S HN 0.456 nan 8.310 nan 0.000 0.453 1008 F N 2.529 122.631 119.950 0.254 0.000 2.095 1008 F HA -0.193 4.331 4.527 -0.005 0.000 0.298 1008 F C 2.393 178.293 175.800 0.166 0.000 1.104 1008 F CA 1.682 59.796 58.000 0.190 0.000 1.232 1008 F CB -0.670 38.398 39.000 0.113 0.000 0.987 1008 F HN 0.186 nan 8.300 nan 0.000 0.475 1009 Q N -0.289 119.578 119.800 0.112 0.000 2.096 1009 Q HA -0.183 4.154 4.340 -0.005 0.000 0.204 1009 Q C 2.334 178.324 176.000 -0.017 0.000 0.982 1009 Q CA 2.030 57.828 55.803 -0.009 0.000 0.850 1009 Q CB -0.554 28.265 28.738 0.135 0.000 0.901 1009 Q HN 0.376 nan 8.270 nan 0.000 0.422 1010 V N 0.991 120.972 119.914 0.112 0.000 2.343 1010 V HA -0.286 3.831 4.120 -0.005 0.000 0.247 1010 V C 2.287 178.356 176.094 -0.042 0.000 1.051 1010 V CA 1.798 64.165 62.300 0.111 0.000 1.036 1010 V CB -1.005 31.012 31.823 0.324 0.000 0.654 1010 V HN 0.401 nan 8.190 nan 0.000 0.451 1011 A N -0.266 122.530 122.820 -0.040 0.000 1.902 1011 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 1011 A C 2.303 179.712 177.584 -0.292 0.000 1.181 1011 A CA 2.034 53.901 52.037 -0.284 0.000 0.623 1011 A CB -0.438 18.479 19.000 -0.138 0.000 0.818 1011 A HN 0.546 nan 8.150 nan 0.000 0.443 1012 K N -0.855 119.358 120.400 -0.311 0.000 2.057 1012 K HA -0.096 4.221 4.320 -0.005 0.000 0.207 1012 K C 2.158 178.553 176.600 -0.341 0.000 1.049 1012 K CA 1.066 57.179 56.287 -0.291 0.000 0.931 1012 K CB -0.475 31.858 32.500 -0.278 0.000 0.714 1012 K HN 0.473 nan 8.250 nan 0.000 0.440 1013 G N 1.241 109.855 108.800 -0.310 0.000 2.440 1013 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 1013 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 1013 G C 1.453 176.147 174.900 -0.343 0.000 1.154 1013 G CA 0.720 45.616 45.100 -0.340 0.000 0.767 1013 G HN 0.067 nan 8.290 nan 0.000 0.552 1014 M N 0.423 119.722 119.600 -0.501 0.000 2.156 1014 M HA 0.052 4.529 4.480 -0.005 0.000 0.264 1014 M C 2.254 178.155 176.300 -0.666 0.000 1.067 1014 M CA 1.042 55.851 55.300 -0.819 0.000 1.131 1014 M CB -1.103 30.421 32.600 -1.794 0.000 1.368 1014 M HN 0.491 nan 8.290 nan 0.000 0.416 1015 E N -0.061 119.874 120.200 -0.441 0.000 2.070 1015 E HA -0.266 4.081 4.350 -0.005 0.000 0.197 1015 E C 2.003 178.518 176.600 -0.142 0.000 1.004 1015 E CA 1.528 57.837 56.400 -0.153 0.000 0.805 1015 E CB -0.267 29.393 29.700 -0.066 0.000 0.744 1015 E HN 0.347 nan 8.360 nan 0.000 0.451 1016 F N 1.319 121.050 119.950 -0.366 0.000 2.069 1016 F HA -0.201 4.323 4.527 -0.005 0.000 0.298 1016 F C 1.991 177.652 175.800 -0.232 0.000 1.113 1016 F CA 1.620 59.413 58.000 -0.345 0.000 1.214 1016 F CB -0.385 38.206 39.000 -0.682 0.000 0.978 1016 F HN 0.016 nan 8.300 nan 0.000 0.474 1017 L N -0.046 120.977 121.223 -0.335 0.000 2.046 1017 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 1017 L C 2.818 179.524 176.870 -0.273 0.000 1.077 1017 L CA 1.229 55.866 54.840 -0.339 0.000 0.747 1017 L CB -1.253 40.701 42.059 -0.175 0.000 0.896 1017 L HN 0.289 nan 8.230 nan 0.000 0.432 1018 A N 0.127 122.829 122.820 -0.197 0.000 1.940 1018 A HA -0.239 4.078 4.320 -0.005 0.000 0.219 1018 A C 2.507 180.025 177.584 -0.109 0.000 1.176 1018 A CA 2.100 54.086 52.037 -0.085 0.000 0.631 1018 A CB -0.698 18.318 19.000 0.026 0.000 0.814 1018 A HN 0.544 nan 8.150 nan 0.000 0.446 1019 S N -0.798 114.798 115.700 -0.174 0.000 2.453 1019 S HA -0.067 4.400 4.470 -0.005 0.000 0.231 1019 S C 1.560 176.038 174.600 -0.204 0.000 1.005 1019 S CA 0.702 58.809 58.200 -0.156 0.000 0.949 1019 S CB -0.245 62.875 63.200 -0.134 0.000 0.774 1019 S HN 0.486 nan 8.310 nan 0.000 0.510 1020 R N 1.334 121.637 120.500 -0.329 0.000 2.320 1020 R HA 0.266 4.603 4.340 -0.005 0.000 0.211 1020 R C 0.037 176.276 176.300 -0.101 0.000 0.931 1020 R CA 0.115 56.050 56.100 -0.273 0.000 1.071 1020 R CB -0.829 29.204 30.300 -0.446 0.000 1.025 1020 R HN 0.554 nan 8.270 nan 0.000 0.495 1021 K N -0.299 120.049 120.400 -0.086 0.000 3.125 1021 K HA -0.164 4.153 4.320 -0.005 0.000 0.268 1021 K C -0.504 176.083 176.600 -0.021 0.000 1.078 1021 K CA 0.511 56.781 56.287 -0.028 0.000 0.775 1021 K CB -2.192 30.310 32.500 0.003 0.000 1.253 1021 K HN 0.206 nan 8.250 nan 0.000 0.486 1022 C N 0.103 119.373 119.300 -0.051 0.000 2.349 1022 C HA 0.742 5.199 4.460 -0.005 0.000 0.361 1022 C C 0.675 175.660 174.990 -0.007 0.000 1.189 1022 C CA -0.809 58.185 59.018 -0.040 0.000 2.155 1022 C CB 0.509 28.207 27.740 -0.071 0.000 2.336 1022 C HN 0.366 nan 8.230 nan 0.000 0.540 1023 I N 0.911 121.484 120.570 0.005 0.000 2.582 1023 I HA 0.254 4.421 4.170 -0.005 0.000 0.292 1023 I C 0.918 177.058 176.117 0.040 0.000 1.066 1023 I CA -0.322 61.017 61.300 0.065 0.000 1.053 1023 I CB 1.513 39.565 38.000 0.088 0.000 1.241 1023 I HN 0.772 nan 8.210 nan 0.000 0.421 1024 H N 5.746 124.826 119.070 0.016 0.000 2.329 1024 H HA 0.139 4.692 4.556 -0.005 0.000 0.306 1024 H C 0.966 176.282 175.328 -0.019 0.000 1.062 1024 H CA 1.839 57.876 56.048 -0.017 0.000 1.364 1024 H CB 0.530 30.288 29.762 -0.007 0.000 1.409 1024 H HN 0.638 nan 8.280 nan 0.000 0.519 1025 R N -0.944 119.708 120.500 0.254 0.000 3.590 1025 R HA -0.168 4.169 4.340 -0.005 0.000 0.463 1025 R C -0.388 176.069 176.300 0.263 0.000 0.657 1025 R CA 1.348 57.549 56.100 0.167 0.000 1.512 1025 R CB -1.419 28.675 30.300 -0.344 0.000 2.154 1025 R HN 0.317 nan 8.270 nan 0.000 0.409 1026 D N 0.377 121.021 120.400 0.406 0.000 2.952 1026 D HA 0.163 4.800 4.640 -0.005 0.000 0.373 1026 D C -1.282 175.118 176.300 0.167 0.000 1.360 1026 D CA -0.401 53.747 54.000 0.246 0.000 0.788 1026 D CB 0.436 41.309 40.800 0.122 0.000 1.192 1026 D HN 0.020 nan 8.370 nan 0.000 0.462 1027 L N 1.792 123.092 121.223 0.127 0.000 2.363 1027 L HA 0.686 5.023 4.340 -0.005 0.000 0.286 1027 L C -0.584 176.298 176.870 0.020 0.000 1.106 1027 L CA -0.049 54.739 54.840 -0.086 0.000 0.859 1027 L CB 0.053 42.154 42.059 0.070 0.000 1.223 1027 L HN 0.221 nan 8.230 nan 0.000 0.446 1028 A N 3.690 126.433 122.820 -0.128 0.000 2.572 1028 A HA 0.753 5.069 4.320 -0.005 0.000 0.295 1028 A C 0.653 178.224 177.584 -0.022 0.000 1.072 1028 A CA -0.114 51.815 52.037 -0.181 0.000 0.691 1028 A CB 1.017 19.505 19.000 -0.853 0.000 1.291 1028 A HN 0.809 nan 8.150 nan 0.000 0.404 1029 A N 0.926 123.822 122.820 0.126 0.000 1.972 1029 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 1029 A C 1.958 179.556 177.584 0.024 0.000 1.169 1029 A CA 1.797 53.888 52.037 0.090 0.000 0.635 1029 A CB -0.555 18.532 19.000 0.145 0.000 0.810 1029 A HN 0.967 nan 8.150 nan 0.000 0.446 1030 R N -0.658 119.840 120.500 -0.002 0.000 2.241 1030 R HA -0.049 4.288 4.340 -0.005 0.000 0.224 1030 R C 0.147 176.431 176.300 -0.026 0.000 1.101 1030 R CA 1.498 57.586 56.100 -0.019 0.000 0.995 1030 R CB -0.488 29.786 30.300 -0.044 0.000 0.870 1030 R HN 0.358 nan 8.270 nan 0.000 0.463 1031 N N 0.644 119.317 118.700 -0.045 0.000 2.251 1031 N HA 0.174 4.911 4.740 -0.005 0.000 0.217 1031 N C -0.586 174.903 175.510 -0.035 0.000 1.124 1031 N CA 0.103 53.142 53.050 -0.019 0.000 0.843 1031 N CB 0.661 39.147 38.487 -0.003 0.000 1.024 1031 N HN 0.139 nan 8.380 nan 0.000 0.501 1032 I N 1.669 122.215 120.570 -0.040 0.000 2.404 1032 I HA 0.384 4.551 4.170 -0.005 0.000 0.293 1032 I C 0.197 176.277 176.117 -0.063 0.000 0.992 1032 I CA -0.550 60.718 61.300 -0.055 0.000 1.149 1032 I CB 1.596 39.566 38.000 -0.051 0.000 1.315 1032 I HN -0.244 nan 8.210 nan 0.000 0.446 1033 L N 5.550 126.729 121.223 -0.073 0.000 2.322 1033 L HA 0.567 4.904 4.340 -0.005 0.000 0.269 1033 L C -0.678 176.108 176.870 -0.141 0.000 1.012 1033 L CA -1.078 53.706 54.840 -0.094 0.000 0.815 1033 L CB 2.282 44.296 42.059 -0.076 0.000 1.295 1033 L HN 0.315 nan 8.230 nan 0.000 0.438 1034 L N 0.843 121.964 121.223 -0.169 0.000 2.305 1034 L HA 0.541 4.878 4.340 -0.005 0.000 0.284 1034 L C -0.132 176.703 176.870 -0.058 0.000 1.013 1034 L CA 0.526 55.243 54.840 -0.205 0.000 0.819 1034 L CB 1.639 43.441 42.059 -0.428 0.000 1.227 1034 L HN 0.607 nan 8.230 nan 0.000 0.417 1035 S N 2.616 118.301 115.700 -0.024 0.000 2.667 1035 S HA 0.550 5.017 4.470 -0.005 0.000 0.292 1035 S C -0.334 174.376 174.600 0.183 0.000 1.108 1035 S CA -0.648 57.568 58.200 0.027 0.000 0.992 1035 S CB 0.659 63.847 63.200 -0.020 0.000 1.269 1035 S HN 0.729 nan 8.310 nan 0.000 0.528 1036 E N 0.831 121.123 120.200 0.152 0.000 2.374 1036 E HA 0.209 4.555 4.350 -0.005 0.000 0.260 1036 E C -0.481 176.191 176.600 0.119 0.000 1.101 1036 E CA -0.224 56.304 56.400 0.213 0.000 0.907 1036 E CB 0.261 30.046 29.700 0.143 0.000 1.014 1036 E HN 0.526 nan 8.360 nan 0.000 0.427 1037 K N 1.678 122.142 120.400 0.106 0.000 3.071 1037 K HA -0.241 4.076 4.320 -0.005 0.000 0.265 1037 K C -0.478 176.155 176.600 0.056 0.000 1.060 1037 K CA 0.481 56.807 56.287 0.064 0.000 0.767 1037 K CB -1.384 31.148 32.500 0.053 0.000 1.241 1037 K HN 0.627 nan 8.250 nan 0.000 0.486 1038 N N -1.512 117.220 118.700 0.053 0.000 2.714 1038 N HA -0.177 4.560 4.740 -0.005 0.000 0.250 1038 N C -0.472 175.124 175.510 0.144 0.000 1.117 1038 N CA 1.321 54.451 53.050 0.132 0.000 0.719 1038 N CB -0.890 37.699 38.487 0.169 0.000 1.081 1038 N HN 0.170 nan 8.380 nan 0.000 0.557 1039 V N 1.371 121.323 119.914 0.064 0.000 2.432 1039 V HA 0.295 4.412 4.120 -0.005 0.000 0.271 1039 V C 0.906 176.995 176.094 -0.007 0.000 1.046 1039 V CA -0.655 61.672 62.300 0.046 0.000 0.945 1039 V CB 1.502 33.341 31.823 0.026 0.000 0.992 1039 V HN 0.131 nan 8.190 nan 0.000 0.471 1040 V N 3.287 123.201 119.914 0.001 0.000 2.630 1040 V HA 0.741 4.858 4.120 -0.005 0.000 0.305 1040 V C -0.423 175.647 176.094 -0.040 0.000 1.046 1040 V CA -0.892 61.368 62.300 -0.067 0.000 0.934 1040 V CB 1.594 33.355 31.823 -0.104 0.000 1.003 1040 V HN 0.831 nan 8.190 nan 0.000 0.451 1041 K N 4.175 124.538 120.400 -0.061 0.000 2.482 1041 K HA 0.626 4.942 4.320 -0.005 0.000 0.251 1041 K C -1.218 175.342 176.600 -0.066 0.000 0.936 1041 K CA -0.643 55.610 56.287 -0.056 0.000 0.791 1041 K CB 2.642 35.112 32.500 -0.050 0.000 1.213 1041 K HN 0.708 nan 8.250 nan 0.000 0.428 1042 I N 2.323 122.845 120.570 -0.081 0.000 2.496 1042 I HA 0.057 4.224 4.170 -0.005 0.000 0.285 1042 I C 0.068 176.099 176.117 -0.143 0.000 1.080 1042 I CA -0.576 60.663 61.300 -0.102 0.000 1.404 1042 I CB 0.649 38.580 38.000 -0.115 0.000 1.403 1042 I HN 0.542 nan 8.210 nan 0.000 0.539 1043 C N 5.536 124.755 119.300 -0.135 0.000 2.624 1043 C HA 0.064 4.521 4.460 -0.005 0.000 0.397 1043 C C 0.436 175.096 174.990 -0.548 0.000 1.331 1043 C CA -0.695 58.098 59.018 -0.375 0.000 1.716 1043 C CB -1.197 26.512 27.740 -0.052 0.000 2.452 1043 C HN 0.618 nan 8.230 nan 0.000 0.586 1044 D N 4.929 124.641 120.400 -1.147 0.000 2.638 1044 D HA 0.485 5.122 4.640 -0.005 0.000 0.245 1044 D C -0.297 175.504 176.300 -0.832 0.000 1.176 1044 D CA 0.138 53.685 54.000 -0.755 0.000 0.996 1044 D CB 0.211 40.771 40.800 -0.400 0.000 1.012 1044 D HN 0.530 nan 8.370 nan 0.000 0.515 1067 L N 0.845 122.224 121.223 0.260 0.000 2.191 1067 L HA -0.004 4.333 4.340 -0.005 0.000 0.212 1067 L C 1.862 178.860 176.870 0.213 0.000 1.103 1067 L CA 1.617 56.562 54.840 0.175 0.000 0.769 1067 L CB -0.077 42.019 42.059 0.062 0.000 0.908 1067 L HN 0.011 nan 8.230 nan 0.000 0.438 1068 K N -1.426 119.102 120.400 0.214 0.000 2.360 1068 K HA -0.166 4.151 4.320 -0.005 0.000 0.201 1068 K C 1.293 177.943 176.600 0.083 0.000 1.046 1068 K CA 0.984 57.297 56.287 0.043 0.000 0.945 1068 K CB -0.097 32.265 32.500 -0.231 0.000 0.750 1068 K HN 0.485 nan 8.250 nan 0.000 0.464 1069 W N 0.115 121.586 121.300 0.285 0.000 3.127 1069 W HA 0.245 4.902 4.660 -0.005 0.000 0.344 1069 W C 0.090 176.840 176.519 0.385 0.000 1.151 1069 W CA -0.435 57.132 57.345 0.371 0.000 1.765 1069 W CB 0.267 29.907 29.460 0.300 0.000 1.085 1069 W HN -0.034 nan 8.180 nan 0.000 0.596 1070 M N 0.688 120.518 119.600 0.383 0.000 2.188 1070 M HA 0.387 4.864 4.480 -0.005 0.000 0.357 1070 M C 0.634 176.733 176.300 -0.335 0.000 1.204 1070 M CA -0.255 55.105 55.300 0.100 0.000 1.095 1070 M CB 1.363 33.973 32.600 0.016 0.000 1.604 1070 M HN -0.250 nan 8.290 nan 0.000 0.464 1071 A N 4.870 127.354 122.820 -0.561 0.000 2.483 1071 A HA 0.242 4.559 4.320 -0.005 0.000 0.238 1071 A C -1.819 175.288 177.584 -0.795 0.000 1.070 1071 A CA -1.106 50.240 52.037 -1.152 0.000 0.770 1071 A CB -0.452 18.251 19.000 -0.496 0.000 1.008 1071 A HN 0.633 nan 8.150 nan 0.000 0.497 1072 P HA -0.220 nan 4.420 nan 0.000 0.216 1072 P C 1.361 178.616 177.300 -0.075 0.000 1.153 1072 P CA 1.676 64.573 63.100 -0.339 0.000 0.858 1072 P CB 0.053 31.601 31.700 -0.253 0.000 0.789 1073 E N -0.704 119.413 120.200 -0.138 0.000 2.265 1073 E HA -0.128 4.219 4.350 -0.005 0.000 0.196 1073 E C 1.218 177.742 176.600 -0.127 0.000 0.996 1073 E CA 1.546 57.906 56.400 -0.066 0.000 0.832 1073 E CB -1.539 28.122 29.700 -0.066 0.000 0.756 1073 E HN 0.190 nan 8.360 nan 0.000 0.491 1074 T N 1.835 116.237 114.554 -0.254 0.000 2.809 1074 T HA 0.077 4.424 4.350 -0.005 0.000 0.260 1074 T C 2.163 176.671 174.700 -0.321 0.000 1.039 1074 T CA 1.089 62.959 62.100 -0.383 0.000 1.141 1074 T CB -0.157 68.364 68.868 -0.578 0.000 0.869 1074 T HN 0.121 nan 8.240 nan 0.000 0.437 1075 I N 0.409 120.785 120.570 -0.324 0.000 2.099 1075 I HA -0.163 4.004 4.170 -0.005 0.000 0.239 1075 I C 1.977 177.881 176.117 -0.356 0.000 1.066 1075 I CA 1.742 62.809 61.300 -0.387 0.000 1.324 1075 I CB -0.457 37.183 38.000 -0.601 0.000 1.037 1075 I HN 0.157 nan 8.210 nan 0.000 0.401 1076 F N 0.297 120.158 119.950 -0.148 0.000 2.456 1076 F HA -0.078 4.446 4.527 -0.005 0.000 0.298 1076 F C 1.408 177.153 175.800 -0.092 0.000 1.104 1076 F CA 0.860 58.792 58.000 -0.112 0.000 1.435 1076 F CB -0.142 38.786 39.000 -0.119 0.000 1.078 1076 F HN 0.121 nan 8.300 nan 0.000 0.546 1077 D N -1.239 119.190 120.400 0.047 0.000 2.527 1077 D HA 0.114 4.751 4.640 -0.005 0.000 0.224 1077 D C 0.569 176.855 176.300 -0.023 0.000 1.217 1077 D CA 0.071 54.079 54.000 0.013 0.000 0.819 1077 D CB 0.379 41.183 40.800 0.007 0.000 1.061 1077 D HN -0.175 nan 8.370 nan 0.000 0.515 1078 R N -0.085 120.375 120.500 -0.066 0.000 4.000 1078 R HA -0.132 4.205 4.340 -0.005 0.000 0.348 1078 R C -0.309 175.940 176.300 -0.084 0.000 1.204 1078 R CA 0.164 56.224 56.100 -0.067 0.000 0.987 1078 R CB -2.824 27.483 30.300 0.012 0.000 1.446 1078 R HN 0.156 nan 8.270 nan 0.000 0.555 1079 V N 2.121 121.956 119.914 -0.133 0.000 2.439 1079 V HA 0.075 4.192 4.120 -0.005 0.000 0.271 1079 V C 0.210 176.178 176.094 -0.211 0.000 1.040 1079 V CA 0.209 62.456 62.300 -0.089 0.000 1.002 1079 V CB 0.230 32.020 31.823 -0.055 0.000 1.000 1079 V HN 0.069 nan 8.190 nan 0.000 0.477 1080 Y N 3.963 124.282 120.300 0.031 0.000 2.342 1080 Y HA 0.563 5.110 4.550 -0.005 0.000 0.338 1080 Y C 0.737 176.671 175.900 0.056 0.000 0.965 1080 Y CA -0.512 57.618 58.100 0.051 0.000 1.159 1080 Y CB 1.825 40.315 38.460 0.051 0.000 1.157 1080 Y HN 0.734 nan 8.280 nan 0.000 0.486 1081 T N -1.119 113.553 114.554 0.196 0.000 2.831 1081 T HA 0.321 4.668 4.350 -0.005 0.000 0.287 1081 T C 0.511 175.324 174.700 0.188 0.000 1.070 1081 T CA -0.715 61.477 62.100 0.154 0.000 1.010 1081 T CB 1.237 70.166 68.868 0.101 0.000 1.264 1081 T HN 0.404 nan 8.240 nan 0.000 0.532 1082 I N 0.766 121.435 120.570 0.164 0.000 2.394 1082 I HA -0.067 4.100 4.170 -0.005 0.000 0.251 1082 I C 2.261 178.500 176.117 0.203 0.000 1.136 1082 I CA 1.479 62.911 61.300 0.220 0.000 1.425 1082 I CB -0.489 37.629 38.000 0.197 0.000 1.079 1082 I HN 0.541 nan 8.210 nan 0.000 0.425 1083 Q N -0.059 119.817 119.800 0.126 0.000 2.230 1083 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 1083 Q C 2.472 178.576 176.000 0.174 0.000 0.963 1083 Q CA 1.487 57.344 55.803 0.091 0.000 0.866 1083 Q CB -0.567 28.207 28.738 0.060 0.000 0.931 1083 Q HN 0.705 nan 8.270 nan 0.000 0.452 1084 S N 0.413 116.229 115.700 0.193 0.000 2.406 1084 S HA -0.106 4.361 4.470 -0.005 0.000 0.228 1084 S C 1.361 176.182 174.600 0.369 0.000 1.020 1084 S CA 0.934 59.275 58.200 0.234 0.000 0.965 1084 S CB -0.028 63.234 63.200 0.104 0.000 0.798 1084 S HN 0.122 nan 8.310 nan 0.000 0.488 1085 D N 1.667 122.296 120.400 0.381 0.000 2.144 1085 D HA -0.018 4.618 4.640 -0.005 0.000 0.199 1085 D C 2.077 178.700 176.300 0.537 0.000 0.984 1085 D CA 0.846 55.140 54.000 0.489 0.000 0.834 1085 D CB -0.466 40.647 40.800 0.520 0.000 0.955 1085 D HN 0.318 nan 8.370 nan 0.000 0.465 1086 V N 0.961 121.038 119.914 0.272 0.000 2.332 1086 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 1086 V C 2.205 178.498 176.094 0.332 0.000 1.055 1086 V CA 1.398 63.716 62.300 0.030 0.000 1.038 1086 V CB -0.499 31.156 31.823 -0.280 0.000 0.651 1086 V HN 0.399 nan 8.190 nan 0.000 0.450 1087 W N 1.339 122.786 121.300 0.244 0.000 2.317 1087 W HA -0.255 4.402 4.660 -0.005 0.000 0.318 1087 W C 2.583 179.394 176.519 0.487 0.000 1.227 1087 W CA 2.468 60.043 57.345 0.383 0.000 1.269 1087 W CB -0.725 28.927 29.460 0.320 0.000 1.155 1087 W HN 0.363 nan 8.180 nan 0.000 0.484 1088 S N 0.815 117.005 115.700 0.817 0.000 2.370 1088 S HA -0.267 4.200 4.470 -0.005 0.000 0.226 1088 S C 1.580 176.552 174.600 0.620 0.000 1.033 1088 S CA 1.695 60.346 58.200 0.751 0.000 1.011 1088 S CB -1.244 62.354 63.200 0.664 0.000 0.852 1088 S HN 0.333 nan 8.310 nan 0.000 0.457 1089 F N 2.757 122.958 119.950 0.418 0.000 2.120 1089 F HA -0.093 4.431 4.527 -0.005 0.000 0.300 1089 F C 2.287 178.225 175.800 0.230 0.000 1.095 1089 F CA 1.231 59.434 58.000 0.337 0.000 1.249 1089 F CB -1.002 38.231 39.000 0.389 0.000 0.995 1089 F HN 0.220 nan 8.300 nan 0.000 0.480 1090 G N -0.212 108.648 108.800 0.100 0.000 2.440 1090 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.218 1090 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.218 1090 G C 1.731 176.686 174.900 0.092 0.000 1.154 1090 G CA 1.235 46.161 45.100 -0.291 0.000 0.767 1090 G HN 0.349 nan 8.290 nan 0.000 0.552 1091 V N 0.807 121.009 119.914 0.479 0.000 2.407 1091 V HA -0.107 4.010 4.120 -0.005 0.000 0.248 1091 V C 2.657 178.964 176.094 0.355 0.000 1.055 1091 V CA 1.517 64.055 62.300 0.396 0.000 1.049 1091 V CB -0.436 31.447 31.823 0.099 0.000 0.662 1091 V HN 0.397 nan 8.190 nan 0.000 0.455 1092 L N -0.640 120.785 121.223 0.336 0.000 2.046 1092 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 1092 L C 2.373 179.313 176.870 0.117 0.000 1.077 1092 L CA 1.579 56.579 54.840 0.266 0.000 0.747 1092 L CB -0.171 41.995 42.059 0.178 0.000 0.896 1092 L HN 0.250 nan 8.230 nan 0.000 0.432 1093 L N -1.465 119.719 121.223 -0.066 0.000 2.042 1093 L HA -0.293 4.044 4.340 -0.005 0.000 0.210 1093 L C 2.377 179.410 176.870 0.271 0.000 1.076 1093 L CA 2.020 56.876 54.840 0.028 0.000 0.749 1093 L CB -0.778 41.186 42.059 -0.158 0.000 0.893 1093 L HN 0.513 nan 8.230 nan 0.000 0.432 1094 W N 1.339 122.704 121.300 0.108 0.000 2.335 1094 W HA -0.213 4.444 4.660 -0.005 0.000 0.311 1094 W C 2.476 179.080 176.519 0.142 0.000 1.213 1094 W CA 1.784 59.228 57.345 0.164 0.000 1.274 1094 W CB -0.023 29.562 29.460 0.208 0.000 1.148 1094 W HN 0.095 nan 8.180 nan 0.000 0.498 1095 E N 0.040 120.499 120.200 0.432 0.000 2.085 1095 E HA -0.272 4.075 4.350 -0.005 0.000 0.194 1095 E C 2.112 178.737 176.600 0.041 0.000 0.994 1095 E CA 1.928 58.495 56.400 0.278 0.000 0.801 1095 E CB -0.516 29.399 29.700 0.359 0.000 0.743 1095 E HN 0.381 nan 8.360 nan 0.000 0.453 1096 I N 0.054 120.641 120.570 0.027 0.000 2.142 1096 I HA -0.252 3.915 4.170 -0.005 0.000 0.240 1096 I C 1.676 177.575 176.117 -0.363 0.000 1.078 1096 I CA 1.254 62.456 61.300 -0.163 0.000 1.343 1096 I CB -0.177 37.706 38.000 -0.195 0.000 1.046 1096 I HN 0.047 nan 8.210 nan 0.000 0.405 1097 F N 0.475 120.333 119.950 -0.154 0.000 2.811 1097 F HA -0.010 4.514 4.527 -0.005 0.000 0.301 1097 F C 2.277 177.929 175.800 -0.248 0.000 1.151 1097 F CA 0.360 58.250 58.000 -0.183 0.000 1.412 1097 F CB -0.266 38.654 39.000 -0.134 0.000 1.113 1097 F HN 0.068 nan 8.300 nan 0.000 0.579 1098 S N -0.593 114.929 115.700 -0.297 0.000 2.557 1098 S HA 0.154 4.621 4.470 -0.005 0.000 0.223 1098 S C 0.689 175.203 174.600 -0.143 0.000 0.969 1098 S CA -0.217 57.789 58.200 -0.324 0.000 0.927 1098 S CB -0.640 62.051 63.200 -0.848 0.000 0.806 1098 S HN 0.286 nan 8.310 nan 0.000 0.489 1099 L N 1.185 122.240 121.223 -0.280 0.000 3.795 1099 L HA -0.225 4.112 4.340 -0.005 0.000 0.489 1099 L C 1.136 177.898 176.870 -0.180 0.000 1.259 1099 L CA 0.366 54.996 54.840 -0.351 0.000 0.765 1099 L CB -2.172 39.511 42.059 -0.626 0.000 1.519 1099 L HN 0.735 nan 8.230 nan 0.000 0.842 1100 G N -1.291 107.452 108.800 -0.094 0.000 2.137 1100 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.237 1100 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.237 1100 G C 0.424 175.363 174.900 0.064 0.000 1.002 1100 G CA 0.186 45.287 45.100 0.002 0.000 0.702 1100 G HN 1.312 nan 8.290 nan 0.000 0.515 1101 A N -0.122 122.738 122.820 0.066 0.000 2.346 1101 A HA 0.759 5.076 4.320 -0.005 0.000 0.252 1101 A C 0.974 178.762 177.584 0.339 0.000 1.089 1101 A CA 0.747 52.887 52.037 0.171 0.000 0.797 1101 A CB 0.488 19.571 19.000 0.137 0.000 1.047 1101 A HN 1.085 nan 8.150 nan 0.000 0.494 1102 S N 2.264 118.139 115.700 0.291 0.000 2.548 1102 S HA 0.421 4.888 4.470 -0.005 0.000 0.277 1102 S C -2.234 172.452 174.600 0.142 0.000 1.315 1102 S CA -0.694 57.647 58.200 0.234 0.000 1.050 1102 S CB 0.337 63.627 63.200 0.149 0.000 0.918 1102 S HN 0.581 nan 8.310 nan 0.000 0.497 1103 P HA 0.128 nan 4.420 nan 0.000 0.272 1103 P C -0.785 176.147 177.300 -0.613 0.000 1.230 1103 P CA -0.220 62.359 63.100 -0.869 0.000 0.788 1103 P CB -0.113 30.990 31.700 -0.995 0.000 0.949 1104 Y N -2.205 117.681 120.300 -0.690 0.000 3.001 1104 Y HA -0.161 4.386 4.550 -0.005 0.000 0.199 1104 Y C -1.573 174.188 175.900 -0.231 0.000 1.320 1104 Y CA -0.306 57.557 58.100 -0.394 0.000 0.974 1104 Y CB -2.701 35.532 38.460 -0.378 0.000 1.291 1104 Y HN 0.367 nan 8.280 nan 0.000 0.465 1105 P HA 0.146 nan 4.420 nan 0.000 0.263 1105 P C 1.229 178.542 177.300 0.022 0.000 1.195 1105 P CA 1.767 64.881 63.100 0.024 0.000 0.762 1105 P CB 1.073 32.829 31.700 0.093 0.000 0.799 1106 G N 1.945 110.753 108.800 0.013 0.000 2.189 1106 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.267 1106 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.267 1106 G C 0.047 174.943 174.900 -0.008 0.000 0.975 1106 G CA 0.045 45.149 45.100 0.007 0.000 0.644 1106 G HN 0.540 nan 8.290 nan 0.000 0.537 1107 V N 1.316 121.216 119.914 -0.023 0.000 2.406 1107 V HA 0.352 4.469 4.120 -0.005 0.000 0.272 1107 V C 0.800 176.822 176.094 -0.120 0.000 1.043 1107 V CA -0.504 61.769 62.300 -0.044 0.000 0.915 1107 V CB 1.482 33.294 31.823 -0.017 0.000 0.988 1107 V HN 0.308 nan 8.190 nan 0.000 0.466 1108 K N 4.922 125.269 120.400 -0.089 0.000 2.322 1108 K HA 0.352 4.669 4.320 -0.005 0.000 0.283 1108 K C -0.491 176.002 176.600 -0.178 0.000 1.042 1108 K CA -0.419 55.803 56.287 -0.108 0.000 0.958 1108 K CB 0.683 33.152 32.500 -0.050 0.000 0.984 1108 K HN 0.438 nan 8.250 nan 0.000 0.473 1109 I N 5.448 125.859 120.570 -0.266 0.000 2.269 1109 I HA 0.069 4.236 4.170 -0.005 0.000 0.293 1109 I C 0.054 176.103 176.117 -0.114 0.000 1.106 1109 I CA -0.252 60.811 61.300 -0.395 0.000 1.248 1109 I CB -0.791 36.895 38.000 -0.523 0.000 1.444 1109 I HN 0.699 nan 8.210 nan 0.000 0.497 1110 D N 4.303 124.712 120.400 0.016 0.000 2.837 1110 D HA 0.244 4.881 4.640 -0.005 0.000 0.294 1110 D C 0.667 177.009 176.300 0.069 0.000 1.158 1110 D CA -0.516 53.502 54.000 0.030 0.000 1.073 1110 D CB 0.705 41.513 40.800 0.013 0.000 1.419 1110 D HN 0.038 nan 8.370 nan 0.000 0.584 1111 E N -0.412 119.809 120.200 0.035 0.000 2.160 1111 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 1111 E C 1.414 178.041 176.600 0.045 0.000 0.991 1111 E CA 1.278 57.698 56.400 0.034 0.000 0.810 1111 E CB 0.019 29.735 29.700 0.028 0.000 0.742 1111 E HN 0.603 nan 8.360 nan 0.000 0.466 1112 E N 0.508 120.737 120.200 0.048 0.000 2.072 1112 E HA -0.139 4.208 4.350 -0.005 0.000 0.190 1112 E C 1.825 178.447 176.600 0.038 0.000 0.982 1112 E CA 0.540 56.962 56.400 0.038 0.000 0.803 1112 E CB -0.464 29.257 29.700 0.035 0.000 0.755 1112 E HN 0.201 nan 8.360 nan 0.000 0.453 1113 F N 0.671 120.571 119.950 -0.084 0.000 2.065 1113 F HA -0.273 4.251 4.527 -0.005 0.000 0.298 1113 F C 2.099 177.822 175.800 -0.128 0.000 1.112 1113 F CA 1.914 59.828 58.000 -0.143 0.000 1.212 1113 F CB -0.825 38.050 39.000 -0.207 0.000 0.975 1113 F HN 0.163 nan 8.300 nan 0.000 0.476 1114 C N 1.031 120.182 119.300 -0.248 0.000 2.425 1114 C HA -0.128 4.329 4.460 -0.005 0.000 0.277 1114 C C 2.873 177.844 174.990 -0.031 0.000 1.280 1114 C CA 1.252 60.096 59.018 -0.289 0.000 1.744 1114 C CB -1.448 26.170 27.740 -0.203 0.000 1.989 1114 C HN 0.552 nan 8.230 nan 0.000 0.491 1115 R N 0.941 121.443 120.500 0.003 0.000 2.070 1115 R HA -0.121 4.216 4.340 -0.005 0.000 0.233 1115 R C 2.437 178.689 176.300 -0.080 0.000 1.137 1115 R CA 1.502 57.602 56.100 0.000 0.000 0.945 1115 R CB -0.282 30.016 30.300 -0.004 0.000 0.845 1115 R HN 0.493 nan 8.270 nan 0.000 0.430 1116 R N 0.134 120.561 120.500 -0.122 0.000 2.120 1116 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 1116 R C 2.320 178.520 176.300 -0.166 0.000 1.123 1116 R CA 1.193 57.218 56.100 -0.124 0.000 0.975 1116 R CB -0.358 29.878 30.300 -0.106 0.000 0.866 1116 R HN 0.201 nan 8.270 nan 0.000 0.446 1117 L N 1.346 122.389 121.223 -0.300 0.000 2.027 1117 L HA -0.132 4.205 4.340 -0.005 0.000 0.206 1117 L C 2.194 178.996 176.870 -0.113 0.000 1.074 1117 L CA 1.784 56.455 54.840 -0.283 0.000 0.745 1117 L CB -0.301 41.407 42.059 -0.584 0.000 0.898 1117 L HN -0.030 nan 8.230 nan 0.000 0.433 1118 K N -0.877 119.469 120.400 -0.089 0.000 2.147 1118 K HA -0.231 4.086 4.320 -0.005 0.000 0.205 1118 K C 1.922 178.463 176.600 -0.098 0.000 1.049 1118 K CA 1.417 57.639 56.287 -0.108 0.000 0.936 1118 K CB 0.098 32.439 32.500 -0.265 0.000 0.722 1118 K HN 0.202 nan 8.250 nan 0.000 0.446 1119 E N -1.119 119.029 120.200 -0.088 0.000 2.358 1119 E HA -0.033 4.314 4.350 -0.005 0.000 0.195 1119 E C 0.732 177.307 176.600 -0.041 0.000 1.010 1119 E CA 0.997 57.356 56.400 -0.067 0.000 0.856 1119 E CB 0.455 30.117 29.700 -0.064 0.000 0.795 1119 E HN 0.492 nan 8.360 nan 0.000 0.504 1120 G N -0.807 107.977 108.800 -0.026 0.000 2.183 1120 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.168 1120 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.168 1120 G C 0.287 175.191 174.900 0.007 0.000 1.008 1120 G CA 0.037 45.137 45.100 -0.000 0.000 0.677 1120 G HN 0.206 nan 8.290 nan 0.000 0.498 1121 T N 2.712 117.258 114.554 -0.012 0.000 2.901 1121 T HA 0.583 4.930 4.350 -0.005 0.000 0.301 1121 T C 0.349 175.052 174.700 0.005 0.000 1.012 1121 T CA 0.187 62.286 62.100 -0.002 0.000 1.135 1121 T CB 1.041 69.897 68.868 -0.020 0.000 0.936 1121 T HN 0.328 nan 8.240 nan 0.000 0.539 1122 R N 2.132 122.649 120.500 0.029 0.000 2.808 1122 R HA 0.409 4.746 4.340 -0.005 0.000 0.272 1122 R C -0.185 176.116 176.300 0.002 0.000 0.995 1122 R CA -1.032 55.051 56.100 -0.029 0.000 0.917 1122 R CB 1.292 31.621 30.300 0.049 0.000 1.217 1122 R HN 0.615 nan 8.270 nan 0.000 0.471 1123 M N 2.165 121.636 119.600 -0.214 0.000 2.250 1123 M HA 0.058 4.535 4.480 -0.005 0.000 0.337 1123 M C 0.793 177.226 176.300 0.221 0.000 1.161 1123 M CA 0.919 56.104 55.300 -0.192 0.000 1.088 1123 M CB 0.315 32.471 32.600 -0.739 0.000 1.639 1123 M HN 0.145 nan 8.290 nan 0.000 0.447 1124 R N 1.533 122.141 120.500 0.181 0.000 2.707 1124 R HA 0.416 4.753 4.340 -0.005 0.000 0.270 1124 R C 0.057 176.411 176.300 0.091 0.000 1.083 1124 R CA -0.529 55.657 56.100 0.143 0.000 1.182 1124 R CB 0.256 30.589 30.300 0.055 0.000 1.084 1124 R HN 0.792 nan 8.270 nan 0.000 0.528 1125 A N 3.139 125.635 122.820 -0.540 0.000 2.540 1125 A HA 0.152 4.469 4.320 -0.005 0.000 0.239 1125 A C -1.796 175.666 177.584 -0.204 0.000 1.061 1125 A CA -0.867 50.747 52.037 -0.705 0.000 0.758 1125 A CB -0.466 17.974 19.000 -0.934 0.000 0.991 1125 A HN 0.455 nan 8.150 nan 0.000 0.502 1126 P HA 0.208 nan 4.420 nan 0.000 0.276 1126 P C -0.220 176.867 177.300 -0.355 0.000 1.261 1126 P CA -0.398 62.433 63.100 -0.447 0.000 0.800 1126 P CB 0.702 31.807 31.700 -0.990 0.000 1.066 1127 D N -0.449 119.683 120.400 -0.447 0.000 2.178 1127 D HA -0.137 4.500 4.640 -0.005 0.000 0.201 1127 D C 0.815 176.702 176.300 -0.689 0.000 0.980 1127 D CA 1.851 55.471 54.000 -0.633 0.000 0.842 1127 D CB -0.357 39.875 40.800 -0.947 0.000 0.948 1127 D HN 0.491 nan 8.370 nan 0.000 0.472 1128 Y N -0.523 119.687 120.300 -0.150 0.000 2.636 1128 Y HA 0.237 4.784 4.550 -0.005 0.000 0.260 1128 Y C 0.961 176.933 175.900 0.119 0.000 1.177 1128 Y CA -0.424 57.635 58.100 -0.068 0.000 1.209 1128 Y CB 0.141 38.361 38.460 -0.401 0.000 1.166 1128 Y HN -0.291 nan 8.280 nan 0.000 0.531 1129 T N 1.334 115.954 114.554 0.109 0.000 2.899 1129 T HA 0.258 4.605 4.350 -0.005 0.000 0.295 1129 T C 0.641 175.331 174.700 -0.017 0.000 1.033 1129 T CA -0.269 61.830 62.100 -0.002 0.000 1.084 1129 T CB 0.557 69.344 68.868 -0.135 0.000 0.979 1129 T HN 0.412 nan 8.240 nan 0.000 0.532 1130 T N 2.472 116.956 114.554 -0.116 0.000 2.902 1130 T HA 0.433 4.780 4.350 -0.005 0.000 0.280 1130 T C -1.913 172.754 174.700 -0.055 0.000 0.992 1130 T CA -1.689 60.383 62.100 -0.047 0.000 1.015 1130 T CB 0.997 69.845 68.868 -0.034 0.000 1.044 1130 T HN 0.324 nan 8.240 nan 0.000 0.520 1131 P HA 0.009 nan 4.420 nan 0.000 0.220 1131 P C 1.030 178.348 177.300 0.031 0.000 1.148 1131 P CA 0.824 63.949 63.100 0.042 0.000 0.803 1131 P CB 0.067 31.793 31.700 0.043 0.000 0.782 1132 E N -1.189 119.009 120.200 -0.003 0.000 2.106 1132 E HA -0.095 4.252 4.350 -0.005 0.000 0.192 1132 E C 1.951 178.523 176.600 -0.045 0.000 0.984 1132 E CA 1.128 57.529 56.400 0.003 0.000 0.806 1132 E CB -0.780 28.922 29.700 0.004 0.000 0.750 1132 E HN 0.115 nan 8.360 nan 0.000 0.458 1133 M N -0.569 118.934 119.600 -0.162 0.000 2.175 1133 M HA -0.091 4.386 4.480 -0.005 0.000 0.264 1133 M C 2.024 178.194 176.300 -0.216 0.000 1.063 1133 M CA 1.248 56.359 55.300 -0.314 0.000 1.119 1133 M CB -0.711 31.394 32.600 -0.824 0.000 1.377 1133 M HN 0.191 nan 8.290 nan 0.000 0.415 1134 Y N 1.322 121.474 120.300 -0.246 0.000 2.200 1134 Y HA -0.258 4.289 4.550 -0.005 0.000 0.290 1134 Y C 2.578 178.380 175.900 -0.162 0.000 1.137 1134 Y CA 2.067 60.063 58.100 -0.175 0.000 1.163 1134 Y CB -0.536 37.871 38.460 -0.089 0.000 0.988 1134 Y HN 0.285 nan 8.280 nan 0.000 0.518 1135 Q N -0.200 119.493 119.800 -0.179 0.000 2.096 1135 Q HA -0.151 4.186 4.340 -0.005 0.000 0.204 1135 Q C 2.056 177.902 176.000 -0.258 0.000 0.982 1135 Q CA 2.695 58.362 55.803 -0.225 0.000 0.850 1135 Q CB -0.698 27.991 28.738 -0.081 0.000 0.901 1135 Q HN 0.430 nan 8.270 nan 0.000 0.422 1136 T N 0.316 114.760 114.554 -0.184 0.000 2.788 1136 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 1136 T C 1.701 176.184 174.700 -0.361 0.000 1.044 1136 T CA 1.538 63.540 62.100 -0.163 0.000 1.139 1136 T CB -0.184 68.685 68.868 0.001 0.000 0.867 1136 T HN 0.302 nan 8.240 nan 0.000 0.454 1137 M N 0.457 119.726 119.600 -0.551 0.000 2.086 1137 M HA -0.012 4.465 4.480 -0.005 0.000 0.261 1137 M C 2.181 177.680 176.300 -1.335 0.000 1.067 1137 M CA 1.591 56.238 55.300 -1.088 0.000 1.116 1137 M CB -0.590 31.345 32.600 -1.109 0.000 1.348 1137 M HN 0.184 nan 8.290 nan 0.000 0.407 1138 L N -0.101 120.612 121.223 -0.851 0.000 2.042 1138 L HA -0.272 4.065 4.340 -0.005 0.000 0.210 1138 L C 1.987 178.689 176.870 -0.280 0.000 1.076 1138 L CA 1.088 55.660 54.840 -0.446 0.000 0.749 1138 L CB -0.958 40.864 42.059 -0.395 0.000 0.893 1138 L HN 0.305 nan 8.230 nan 0.000 0.432 1139 D N -0.429 119.806 120.400 -0.275 0.000 2.117 1139 D HA -0.165 4.472 4.640 -0.005 0.000 0.197 1139 D C 2.259 178.498 176.300 -0.102 0.000 0.987 1139 D CA 1.352 55.275 54.000 -0.129 0.000 0.829 1139 D CB -0.470 40.250 40.800 -0.134 0.000 0.961 1139 D HN 0.363 nan 8.370 nan 0.000 0.460 1140 C N 0.233 119.380 119.300 -0.256 0.000 2.422 1140 C HA -0.120 4.337 4.460 -0.005 0.000 0.279 1140 C C 1.685 176.606 174.990 -0.116 0.000 1.305 1140 C CA -0.094 58.802 59.018 -0.204 0.000 1.757 1140 C CB -0.970 26.585 27.740 -0.309 0.000 1.962 1140 C HN 0.438 nan 8.230 nan 0.000 0.499 1141 W N 0.564 121.668 121.300 -0.327 0.000 3.391 1141 W HA 0.251 4.908 4.660 -0.005 0.000 0.372 1141 W C 1.029 177.509 176.519 -0.065 0.000 1.171 1141 W CA -0.594 56.353 57.345 -0.663 0.000 1.862 1141 W CB -1.732 27.155 29.460 -0.954 0.000 1.048 1141 W HN 0.451 nan 8.180 nan 0.000 0.726 1142 H N 0.204 119.391 119.070 0.195 0.000 3.001 1142 H HA 0.030 4.583 4.556 -0.005 0.000 0.334 1142 H C 1.550 177.077 175.328 0.333 0.000 1.034 1142 H CA 1.546 57.715 56.048 0.201 0.000 1.420 1142 H CB 1.099 30.921 29.762 0.100 0.000 1.405 1142 H HN 0.217 nan 8.280 nan 0.000 0.593 1143 G N 4.152 113.165 108.800 0.355 0.000 2.432 1143 G HA2 -0.148 3.808 3.960 -0.005 0.000 0.219 1143 G HA3 -0.148 3.808 3.960 -0.005 0.000 0.219 1143 G C 0.255 175.338 174.900 0.305 0.000 1.135 1143 G CA 0.184 45.469 45.100 0.308 0.000 0.767 1143 G HN 0.654 nan 8.290 nan 0.000 0.550 1144 E N 0.853 121.340 120.200 0.479 0.000 2.089 1144 E HA 0.179 4.526 4.350 -0.005 0.000 0.284 1144 E C -1.689 174.975 176.600 0.106 0.000 1.023 1144 E CA -1.987 54.532 56.400 0.199 0.000 0.819 1144 E CB 1.889 31.644 29.700 0.092 0.000 1.076 1144 E HN 0.058 nan 8.360 nan 0.000 0.396 1145 P HA -0.231 nan 4.420 nan 0.000 0.217 1145 P C 1.384 178.690 177.300 0.010 0.000 1.148 1145 P CA 1.237 64.385 63.100 0.081 0.000 0.828 1145 P CB 0.166 31.904 31.700 0.063 0.000 0.783 1146 S N -1.583 114.099 115.700 -0.030 0.000 2.481 1146 S HA -0.090 4.376 4.470 -0.005 0.000 0.231 1146 S C 1.693 176.215 174.600 -0.130 0.000 0.996 1146 S CA 0.656 58.818 58.200 -0.062 0.000 0.942 1146 S CB -0.792 62.379 63.200 -0.049 0.000 0.768 1146 S HN 0.090 nan 8.310 nan 0.000 0.520 1147 Q N 0.735 120.385 119.800 -0.249 0.000 2.360 1147 Q HA 0.277 4.614 4.340 -0.005 0.000 0.202 1147 Q C 0.243 176.060 176.000 -0.306 0.000 0.915 1147 Q CA 0.100 55.648 55.803 -0.426 0.000 0.943 1147 Q CB 0.116 28.249 28.738 -1.007 0.000 1.064 1147 Q HN 0.633 nan 8.270 nan 0.000 0.511 1148 R N 1.857 122.276 120.500 -0.135 0.000 2.641 1148 R HA 0.168 4.505 4.340 -0.005 0.000 0.269 1148 R C -2.133 174.113 176.300 -0.090 0.000 1.074 1148 R CA -1.459 54.618 56.100 -0.038 0.000 1.133 1148 R CB -0.342 29.980 30.300 0.036 0.000 1.029 1148 R HN -0.031 nan 8.270 nan 0.000 0.488 1149 P HA -0.026 nan 4.420 nan 0.000 0.270 1149 P C -0.203 176.988 177.300 -0.181 0.000 1.223 1149 P CA -0.186 62.840 63.100 -0.123 0.000 0.785 1149 P CB 0.427 32.058 31.700 -0.115 0.000 0.923 1150 T N -1.773 112.692 114.554 -0.148 0.000 2.816 1150 T HA 0.242 4.589 4.350 -0.005 0.000 0.282 1150 T C 0.998 175.565 174.700 -0.222 0.000 0.993 1150 T CA -0.180 61.816 62.100 -0.174 0.000 0.994 1150 T CB -0.023 68.810 68.868 -0.057 0.000 1.025 1150 T HN 0.065 nan 8.240 nan 0.000 0.529 1151 F N 0.587 120.490 119.950 -0.078 0.000 2.171 1151 F HA -0.006 4.518 4.527 -0.005 0.000 0.300 1151 F C 3.076 178.816 175.800 -0.100 0.000 1.090 1151 F CA 1.328 59.242 58.000 -0.144 0.000 1.293 1151 F CB -0.998 37.898 39.000 -0.174 0.000 1.013 1151 F HN 0.561 nan 8.300 nan 0.000 0.486 1152 S N -0.268 115.497 115.700 0.107 0.000 2.359 1152 S HA -0.222 4.245 4.470 -0.005 0.000 0.224 1152 S C 1.926 176.564 174.600 0.062 0.000 1.035 1152 S CA 1.566 59.807 58.200 0.068 0.000 1.018 1152 S CB -0.393 62.838 63.200 0.052 0.000 0.876 1152 S HN 0.453 nan 8.310 nan 0.000 0.448 1153 E N 0.822 121.042 120.200 0.034 0.000 2.077 1153 E HA -0.105 4.242 4.350 -0.005 0.000 0.193 1153 E C 2.056 178.707 176.600 0.085 0.000 0.989 1153 E CA 0.926 57.348 56.400 0.037 0.000 0.800 1153 E CB -0.296 29.396 29.700 -0.013 0.000 0.746 1153 E HN 0.403 nan 8.360 nan 0.000 0.452 1154 L N 0.393 121.652 121.223 0.060 0.000 2.046 1154 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 1154 L C 2.452 179.438 176.870 0.193 0.000 1.077 1154 L CA 0.709 55.627 54.840 0.129 0.000 0.747 1154 L CB -0.385 41.687 42.059 0.022 0.000 0.896 1154 L HN 0.058 nan 8.230 nan 0.000 0.432 1155 V N -0.144 119.852 119.914 0.136 0.000 2.261 1155 V HA -0.330 3.787 4.120 -0.005 0.000 0.246 1155 V C 2.479 178.744 176.094 0.285 0.000 1.047 1155 V CA 2.121 64.515 62.300 0.156 0.000 1.015 1155 V CB -0.413 31.431 31.823 0.035 0.000 0.642 1155 V HN 0.483 nan 8.190 nan 0.000 0.446 1156 E N -0.622 119.700 120.200 0.204 0.000 2.038 1156 E HA -0.313 4.034 4.350 -0.005 0.000 0.195 1156 E C 2.244 178.970 176.600 0.210 0.000 1.000 1156 E CA 1.859 58.373 56.400 0.192 0.000 0.803 1156 E CB -0.190 29.592 29.700 0.136 0.000 0.750 1156 E HN 0.764 nan 8.360 nan 0.000 0.448 1157 H N 0.189 119.325 119.070 0.110 0.000 2.321 1157 H HA -0.055 4.498 4.556 -0.005 0.000 0.300 1157 H C 1.998 177.394 175.328 0.112 0.000 1.087 1157 H CA 1.823 57.923 56.048 0.087 0.000 1.319 1157 H CB -0.259 29.541 29.762 0.063 0.000 1.379 1157 H HN 0.144 nan 8.280 nan 0.000 0.501 1158 L N -0.669 120.611 121.223 0.096 0.000 2.131 1158 L HA -0.069 4.268 4.340 -0.005 0.000 0.210 1158 L C 2.798 179.675 176.870 0.013 0.000 1.092 1158 L CA 1.024 55.919 54.840 0.092 0.000 0.759 1158 L CB -0.751 41.530 42.059 0.371 0.000 0.903 1158 L HN 0.477 nan 8.230 nan 0.000 0.435 1159 G N 0.082 108.938 108.800 0.094 0.000 2.440 1159 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.218 1159 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.218 1159 G C 1.389 176.184 174.900 -0.175 0.000 1.154 1159 G CA 0.768 45.741 45.100 -0.211 0.000 0.767 1159 G HN 0.331 nan 8.290 nan 0.000 0.552 1160 N N 0.595 119.249 118.700 -0.078 0.000 2.142 1160 N HA -0.026 4.711 4.740 -0.005 0.000 0.186 1160 N C 2.298 177.736 175.510 -0.119 0.000 1.023 1160 N CA 0.675 53.681 53.050 -0.074 0.000 0.852 1160 N CB -0.446 38.033 38.487 -0.013 0.000 0.998 1160 N HN 0.293 nan 8.380 nan 0.000 0.424 1161 L N 0.164 121.274 121.223 -0.189 0.000 2.046 1161 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 1161 L C 2.233 179.032 176.870 -0.117 0.000 1.077 1161 L CA 0.644 55.386 54.840 -0.164 0.000 0.747 1161 L CB -0.417 41.509 42.059 -0.221 0.000 0.896 1161 L HN 0.134 nan 8.230 nan 0.000 0.432 1162 L N -0.030 121.095 121.223 -0.163 0.000 1.994 1162 L HA -0.235 4.102 4.340 -0.005 0.000 0.208 1162 L C 2.591 179.367 176.870 -0.156 0.000 1.071 1162 L CA 1.816 56.545 54.840 -0.186 0.000 0.745 1162 L CB -0.686 41.159 42.059 -0.357 0.000 0.892 1162 L HN 0.230 nan 8.230 nan 0.000 0.431 1163 Q N -1.016 118.682 119.800 -0.169 0.000 2.181 1163 Q HA -0.174 4.163 4.340 -0.005 0.000 0.205 1163 Q C 2.120 178.082 176.000 -0.063 0.000 0.980 1163 Q CA 1.600 57.335 55.803 -0.114 0.000 0.862 1163 Q CB -0.318 28.359 28.738 -0.103 0.000 0.905 1163 Q HN 0.673 nan 8.270 nan 0.000 0.429 1164 A N 0.910 123.698 122.820 -0.054 0.000 2.016 1164 A HA -0.092 4.224 4.320 -0.005 0.000 0.217 1164 A C 1.101 178.693 177.584 0.012 0.000 1.162 1164 A CA 0.436 52.461 52.037 -0.019 0.000 0.662 1164 A CB -0.432 18.557 19.000 -0.018 0.000 0.812 1164 A HN 0.350 nan 8.150 nan 0.000 0.450 1165 N N 0.000 118.707 118.700 0.011 0.000 1.763 1165 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 1165 N CA 0.000 53.096 53.050 0.076 0.000 0.885 1165 N CB 0.000 38.490 38.487 0.006 0.000 1.341 1165 N HN 0.000 nan 8.380 nan 0.000 0.667