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 3dtw_1_B DATA FIRST_RESID 820 DATA SEQUENCE LPYDASKWEF PRDRLKLGKP LGRXXXGQVI EADAFGIDKT ATCRTVAVKM DATA SEQUENCE LXXXATHSEH RALMSELKIL IHIGHHLNVV NLLGACTKPG GPLMVITEFC DATA SEQUENCE KFGNLSTYLR SKRNEFVPYK XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXYKDF LTLEHLICYS FQVAKGMEFL DATA SEQUENCE ASRKCIHRDL AARNILLSEK NVVKICDFGL XXXXXXXXXX XXXXXXRLPL DATA SEQUENCE KWMAPETIFD RVYTIQSDVW SFGVLLWEIF SLGASPYPGV KIDEEFCRRL DATA SEQUENCE KEGTRMRAPD YTTPEMYQTM LDCWHGEPSQ RPTFSELVEH LGNLLQA 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 820 L HA 0.000 nan 4.340 nan 0.000 0.249 820 L C 0.000 176.917 176.870 0.079 0.000 1.165 820 L CA 0.000 54.881 54.840 0.069 0.000 0.813 820 L CB 0.000 42.094 42.059 0.058 0.000 0.961 821 P HA 0.194 nan 4.420 nan 0.000 0.276 821 P C -1.585 175.823 177.300 0.180 0.000 1.244 821 P CA -0.289 62.880 63.100 0.116 0.000 0.801 821 P CB 1.337 33.089 31.700 0.086 0.000 1.006 822 Y N 0.984 121.322 120.300 0.063 0.000 2.464 822 Y HA 0.192 4.739 4.550 -0.004 0.000 0.326 822 Y C -0.140 175.843 175.900 0.139 0.000 0.969 822 Y CA -1.111 57.042 58.100 0.089 0.000 1.270 822 Y CB 0.387 38.883 38.460 0.059 0.000 1.103 822 Y HN 0.284 nan 8.280 nan 0.000 0.491 823 D N 5.306 125.544 120.400 -0.269 0.000 2.441 823 D HA 0.113 4.750 4.640 -0.004 0.000 0.243 823 D C 1.033 177.018 176.300 -0.525 0.000 1.257 823 D CA 0.600 54.450 54.000 -0.250 0.000 1.027 823 D CB 0.862 41.634 40.800 -0.046 0.000 1.084 823 D HN 0.830 nan 8.370 nan 0.000 0.514 824 A N 2.712 125.185 122.820 -0.578 0.000 2.024 824 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 824 A C 2.253 179.758 177.584 -0.131 0.000 1.164 824 A CA 1.088 52.908 52.037 -0.363 0.000 0.643 824 A CB -0.057 18.945 19.000 0.005 0.000 0.806 824 A HN 0.507 nan 8.150 nan 0.000 0.451 825 S N -1.035 114.587 115.700 -0.130 0.000 2.474 825 S HA -0.076 4.391 4.470 -0.004 0.000 0.235 825 S C 1.826 176.336 174.600 -0.150 0.000 0.997 825 S CA 1.487 59.629 58.200 -0.098 0.000 0.949 825 S CB -0.036 63.113 63.200 -0.085 0.000 0.766 825 S HN 0.726 nan 8.310 nan 0.000 0.517 826 K N -0.569 119.676 120.400 -0.257 0.000 2.262 826 K HA 0.067 4.384 4.320 -0.004 0.000 0.200 826 K C 0.920 177.216 176.600 -0.507 0.000 1.058 826 K CA 0.316 56.319 56.287 -0.474 0.000 0.974 826 K CB 0.070 32.126 32.500 -0.740 0.000 0.910 826 K HN 0.374 nan 8.250 nan 0.000 0.484 827 W N 1.635 122.908 121.300 -0.045 0.000 3.107 827 W HA 0.246 4.903 4.660 -0.005 0.000 0.293 827 W C 0.073 176.704 176.519 0.187 0.000 1.239 827 W CA -0.685 56.706 57.345 0.076 0.000 1.653 827 W CB 0.347 29.893 29.460 0.143 0.000 1.068 827 W HN -0.006 nan 8.180 nan 0.000 0.615 828 E N 1.335 121.748 120.200 0.354 0.000 2.366 828 E HA 0.125 4.473 4.350 -0.004 0.000 0.266 828 E C -1.209 175.587 176.600 0.327 0.000 1.015 828 E CA -0.088 56.518 56.400 0.344 0.000 0.906 828 E CB 0.089 29.940 29.700 0.252 0.000 0.979 828 E HN -0.047 nan 8.360 nan 0.000 0.443 829 F N 5.821 125.859 119.950 0.146 0.000 2.529 829 F HA 0.473 4.999 4.527 -0.002 0.000 0.320 829 F C -2.289 173.562 175.800 0.085 0.000 1.118 829 F CA -2.840 55.222 58.000 0.104 0.000 0.915 829 F CB 1.688 40.754 39.000 0.109 0.000 1.161 829 F HN 0.393 nan 8.300 nan 0.000 0.445 830 P HA 0.105 nan 4.420 nan 0.000 0.258 830 P C 0.385 177.474 177.300 -0.352 0.000 1.187 830 P CA 0.328 63.155 63.100 -0.456 0.000 0.767 830 P CB 0.446 31.840 31.700 -0.510 0.000 0.770 831 R N 2.822 123.251 120.500 -0.118 0.000 2.139 831 R HA -0.167 4.170 4.340 -0.004 0.000 0.243 831 R C 0.988 177.268 176.300 -0.032 0.000 1.145 831 R CA 1.798 57.884 56.100 -0.024 0.000 0.976 831 R CB -0.448 29.854 30.300 0.003 0.000 0.866 831 R HN 0.619 nan 8.270 nan 0.000 0.449 832 D N -0.561 119.789 120.400 -0.083 0.000 2.319 832 D HA -0.051 4.587 4.640 -0.004 0.000 0.230 832 D C 1.088 177.341 176.300 -0.078 0.000 1.094 832 D CA 0.213 54.174 54.000 -0.065 0.000 0.856 832 D CB -0.070 40.687 40.800 -0.072 0.000 0.915 832 D HN 0.050 nan 8.370 nan 0.000 0.517 833 R N -0.202 120.231 120.500 -0.111 0.000 2.393 833 R HA 0.337 4.675 4.340 -0.004 0.000 0.244 833 R C -0.077 176.398 176.300 0.292 0.000 0.920 833 R CA -0.166 55.920 56.100 -0.023 0.000 1.076 833 R CB 0.689 30.785 30.300 -0.340 0.000 1.119 833 R HN 0.167 nan 8.270 nan 0.000 0.524 834 L N 0.874 122.235 121.223 0.230 0.000 2.362 834 L HA 0.411 4.748 4.340 -0.004 0.000 0.275 834 L C -0.445 176.533 176.870 0.181 0.000 0.998 834 L CA -0.620 54.386 54.840 0.277 0.000 0.820 834 L CB 2.240 44.453 42.059 0.256 0.000 1.270 834 L HN -0.222 nan 8.230 nan 0.000 0.415 835 K N 4.549 125.067 120.400 0.197 0.000 2.464 835 K HA 0.484 4.801 4.320 -0.004 0.000 0.252 835 K C -0.847 175.804 176.600 0.085 0.000 1.000 835 K CA -0.531 55.838 56.287 0.136 0.000 0.951 835 K CB 1.072 33.684 32.500 0.187 0.000 1.183 835 K HN 0.475 nan 8.250 nan 0.000 0.445 836 L N 2.252 123.512 121.223 0.061 0.000 2.453 836 L HA 0.245 4.583 4.340 -0.004 0.000 0.272 836 L C 1.037 177.919 176.870 0.020 0.000 1.182 836 L CA -0.115 54.748 54.840 0.037 0.000 0.858 836 L CB 0.545 42.627 42.059 0.039 0.000 1.120 836 L HN 0.734 nan 8.230 nan 0.000 0.474 837 G N 2.324 111.125 108.800 0.001 0.000 3.234 837 G HA2 0.353 4.311 3.960 -0.004 0.000 0.159 837 G HA3 0.353 4.311 3.960 -0.004 0.000 0.159 837 G C -0.777 174.122 174.900 -0.001 0.000 1.175 837 G CA -0.788 44.307 45.100 -0.008 0.000 0.900 837 G HN 0.484 nan 8.290 nan 0.000 0.621 838 K N 1.296 121.693 120.400 -0.006 0.000 2.436 838 K HA 0.215 4.532 4.320 -0.004 0.000 0.275 838 K C -2.325 174.288 176.600 0.022 0.000 0.999 838 K CA -0.711 55.581 56.287 0.008 0.000 0.980 838 K CB 0.747 33.252 32.500 0.010 0.000 0.919 838 K HN 0.108 nan 8.250 nan 0.000 0.484 839 P HA 0.097 nan 4.420 nan 0.000 0.276 839 P C 0.008 177.341 177.300 0.054 0.000 1.244 839 P CA -0.214 62.911 63.100 0.041 0.000 0.801 839 P CB 0.720 32.440 31.700 0.032 0.000 1.006 840 L N -0.253 121.014 121.223 0.073 0.000 2.541 840 L HA 0.438 4.775 4.340 -0.004 0.000 0.187 840 L C 1.182 178.070 176.870 0.030 0.000 1.098 840 L CA 0.564 55.452 54.840 0.080 0.000 0.846 840 L CB -0.371 41.779 42.059 0.151 0.000 1.151 840 L HN 0.466 nan 8.230 nan 0.000 0.492 841 G N -0.647 108.179 108.800 0.044 0.000 2.672 841 G HA2 0.661 4.619 3.960 -0.004 0.000 0.292 841 G HA3 0.661 4.619 3.960 -0.004 0.000 0.292 841 G C -1.688 173.229 174.900 0.028 0.000 1.375 841 G CA -0.346 44.751 45.100 -0.005 0.000 0.890 841 G HN -0.080 nan 8.290 nan 0.000 0.476 847 Q N -0.955 118.871 119.800 0.044 0.000 2.359 847 Q HA 0.735 5.072 4.340 -0.004 0.000 0.274 847 Q C -1.299 174.741 176.000 0.067 0.000 1.074 847 Q CA -0.981 54.854 55.803 0.054 0.000 0.810 847 Q CB 2.673 31.436 28.738 0.042 0.000 1.342 847 Q HN 0.503 nan 8.270 nan 0.000 0.427 848 V N 3.496 123.466 119.914 0.094 0.000 2.539 848 V HA 0.578 4.696 4.120 -0.004 0.000 0.292 848 V C -0.159 175.994 176.094 0.098 0.000 1.045 848 V CA -0.407 61.960 62.300 0.111 0.000 0.945 848 V CB 1.096 33.030 31.823 0.185 0.000 0.993 848 V HN 0.763 nan 8.190 nan 0.000 0.464 849 I N 2.273 122.897 120.570 0.089 0.000 2.802 849 I HA 0.394 4.561 4.170 -0.004 0.000 0.298 849 I C -0.239 175.914 176.117 0.060 0.000 1.176 849 I CA -0.593 60.749 61.300 0.070 0.000 1.025 849 I CB 2.561 40.589 38.000 0.047 0.000 1.243 849 I HN 0.613 nan 8.210 nan 0.000 0.424 850 E N 3.280 123.496 120.200 0.027 0.000 2.366 850 E HA 0.682 5.030 4.350 -0.004 0.000 0.266 850 E C -0.932 175.607 176.600 -0.103 0.000 1.051 850 E CA -0.234 56.114 56.400 -0.087 0.000 0.884 850 E CB 1.274 30.873 29.700 -0.168 0.000 1.006 850 E HN 0.688 nan 8.360 nan 0.000 0.417 851 A N 3.565 126.290 122.820 -0.159 0.000 2.581 851 A HA 0.415 4.733 4.320 -0.004 0.000 0.290 851 A C -1.713 175.800 177.584 -0.119 0.000 1.119 851 A CA -0.839 51.146 52.037 -0.086 0.000 0.670 851 A CB 1.604 20.601 19.000 -0.005 0.000 1.280 851 A HN 0.611 nan 8.150 nan 0.000 0.425 852 D N 0.845 121.222 120.400 -0.038 0.000 2.408 852 D HA 0.608 5.245 4.640 -0.004 0.000 0.243 852 D C -0.519 175.798 176.300 0.028 0.000 1.075 852 D CA 0.350 54.298 54.000 -0.088 0.000 0.832 852 D CB 1.738 42.500 40.800 -0.063 0.000 1.162 852 D HN 0.817 nan 8.370 nan 0.000 0.515 853 A N 3.133 125.908 122.820 -0.075 0.000 2.267 853 A HA 0.499 4.816 4.320 -0.004 0.000 0.315 853 A C -0.827 176.781 177.584 0.039 0.000 1.297 853 A CA -0.631 51.467 52.037 0.102 0.000 0.865 853 A CB 0.016 18.948 19.000 -0.112 0.000 1.165 853 A HN 0.381 nan 8.150 nan 0.000 0.513 854 F N 2.273 122.332 119.950 0.182 0.000 2.462 854 F HA 0.488 5.014 4.527 -0.002 0.000 0.354 854 F C 1.376 177.288 175.800 0.186 0.000 1.192 854 F CA 0.491 58.569 58.000 0.130 0.000 1.173 854 F CB 0.780 39.834 39.000 0.091 0.000 1.402 854 F HN 0.928 nan 8.300 nan 0.000 0.595 855 G N 2.916 111.848 108.800 0.220 0.000 2.173 855 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.174 855 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.174 855 G C 0.749 175.761 174.900 0.188 0.000 1.025 855 G CA 0.063 45.283 45.100 0.199 0.000 0.706 855 G HN 0.715 nan 8.290 nan 0.000 0.499 856 I N 0.097 120.651 120.570 -0.026 0.000 2.761 856 I HA 0.169 4.337 4.170 -0.004 0.000 0.261 856 I C 1.277 177.318 176.117 -0.127 0.000 1.198 856 I CA 1.447 62.584 61.300 -0.271 0.000 1.482 856 I CB 0.079 37.707 38.000 -0.620 0.000 1.100 856 I HN 0.492 nan 8.210 nan 0.000 0.445 857 D N -1.459 118.899 120.400 -0.070 0.000 2.658 857 D HA 0.189 4.827 4.640 -0.004 0.000 0.243 857 D C 0.783 177.064 176.300 -0.031 0.000 1.159 857 D CA -0.573 53.391 54.000 -0.060 0.000 1.084 857 D CB 0.324 41.082 40.800 -0.070 0.000 1.227 857 D HN -0.242 nan 8.370 nan 0.000 0.636 858 K N -1.150 119.227 120.400 -0.038 0.000 2.243 858 K HA -0.032 4.285 4.320 -0.004 0.000 0.201 858 K C 1.890 178.482 176.600 -0.015 0.000 1.051 858 K CA 1.202 57.473 56.287 -0.026 0.000 0.970 858 K CB -0.238 32.240 32.500 -0.036 0.000 0.755 858 K HN 0.637 nan 8.250 nan 0.000 0.465 859 T N -0.890 113.653 114.554 -0.019 0.000 2.918 859 T HA -0.148 4.200 4.350 -0.004 0.000 0.271 859 T C 1.139 175.840 174.700 0.001 0.000 1.104 859 T CA 0.942 63.035 62.100 -0.013 0.000 1.114 859 T CB -0.519 68.337 68.868 -0.020 0.000 0.855 859 T HN 0.244 nan 8.240 nan 0.000 0.518 860 A N 0.665 123.492 122.820 0.012 0.000 2.832 860 A HA -0.119 4.198 4.320 -0.004 0.000 0.280 860 A C 0.833 178.444 177.584 0.045 0.000 1.464 860 A CA 1.301 53.361 52.037 0.037 0.000 0.804 860 A CB -2.685 16.336 19.000 0.034 0.000 1.020 860 A HN 1.399 nan 8.150 nan 0.000 0.563 861 T N -3.538 111.028 114.554 0.020 0.000 2.870 861 T HA 0.632 4.979 4.350 -0.004 0.000 0.277 861 T C 0.444 175.117 174.700 -0.046 0.000 1.000 861 T CA -0.302 61.799 62.100 0.002 0.000 0.982 861 T CB 1.425 70.279 68.868 -0.024 0.000 1.249 861 T HN 1.517 nan 8.240 nan 0.000 0.589 862 C N 1.031 120.251 119.300 -0.135 0.000 2.388 862 C HA 0.791 5.249 4.460 -0.004 0.000 0.362 862 C C 0.193 175.002 174.990 -0.301 0.000 1.266 862 C CA -0.456 58.329 59.018 -0.388 0.000 2.028 862 C CB -0.669 26.710 27.740 -0.603 0.000 2.440 862 C HN 1.013 nan 8.230 nan 0.000 0.547 863 R N 3.571 123.878 120.500 -0.322 0.000 2.651 863 R HA 0.411 4.749 4.340 -0.004 0.000 0.278 863 R C -0.887 175.279 176.300 -0.223 0.000 1.010 863 R CA -0.279 55.691 56.100 -0.217 0.000 0.896 863 R CB 1.668 31.878 30.300 -0.150 0.000 1.211 863 R HN 0.751 nan 8.270 nan 0.000 0.456 864 T N 3.807 118.243 114.554 -0.198 0.000 2.779 864 T HA 0.323 4.671 4.350 -0.004 0.000 0.296 864 T C -0.037 174.555 174.700 -0.179 0.000 0.938 864 T CA -0.267 61.678 62.100 -0.259 0.000 1.119 864 T CB 0.627 69.287 68.868 -0.347 0.000 0.891 864 T HN 0.407 nan 8.240 nan 0.000 0.526 865 V N 0.489 120.296 119.914 -0.178 0.000 3.126 865 V HA 1.022 5.139 4.120 -0.004 0.000 0.314 865 V C -0.548 175.540 176.094 -0.009 0.000 1.138 865 V CA -1.626 60.644 62.300 -0.049 0.000 1.034 865 V CB 1.770 33.556 31.823 -0.063 0.000 1.075 865 V HN 0.903 nan 8.190 nan 0.000 0.442 866 A N 1.328 124.212 122.820 0.105 0.000 2.318 866 A HA 0.858 5.175 4.320 -0.004 0.000 0.324 866 A C -0.724 176.904 177.584 0.073 0.000 1.170 866 A CA -0.637 51.486 52.037 0.143 0.000 0.810 866 A CB 1.347 20.482 19.000 0.226 0.000 1.198 866 A HN 1.378 nan 8.150 nan 0.000 0.484 867 V N 2.899 122.852 119.914 0.065 0.000 2.444 867 V HA 0.385 4.502 4.120 -0.004 0.000 0.294 867 V C 0.041 176.167 176.094 0.053 0.000 1.022 867 V CA -0.683 61.649 62.300 0.053 0.000 0.850 867 V CB 1.575 33.431 31.823 0.057 0.000 0.992 867 V HN 0.913 nan 8.190 nan 0.000 0.426 868 K N 6.637 127.059 120.400 0.037 0.000 2.234 868 K HA 0.787 5.105 4.320 -0.004 0.000 0.277 868 K C -0.611 176.004 176.600 0.026 0.000 1.038 868 K CA -0.457 55.849 56.287 0.032 0.000 0.888 868 K CB 0.878 33.383 32.500 0.008 0.000 1.091 868 K HN 0.837 nan 8.250 nan 0.000 0.467 869 M N 2.996 122.616 119.600 0.034 0.000 2.550 869 M HA 0.404 4.881 4.480 -0.004 0.000 0.292 869 M C -1.179 175.142 176.300 0.036 0.000 1.221 869 M CA -1.070 54.250 55.300 0.035 0.000 0.873 869 M CB 1.467 34.093 32.600 0.043 0.000 1.727 869 M HN 0.286 nan 8.290 nan 0.000 0.459 875 T N -0.744 113.781 114.554 -0.049 0.000 2.913 875 T HA 0.397 4.745 4.350 -0.004 0.000 0.297 875 T C 0.983 175.685 174.700 0.003 0.000 1.029 875 T CA 0.628 62.676 62.100 -0.086 0.000 1.104 875 T CB 0.172 69.013 68.868 -0.044 0.000 0.964 875 T HN 0.654 nan 8.240 nan 0.000 0.532 876 H N 1.269 120.354 119.070 0.026 0.000 2.489 876 H HA -0.065 4.488 4.556 -0.005 0.000 0.295 876 H C 2.377 177.744 175.328 0.065 0.000 1.082 876 H CA 1.033 57.112 56.048 0.053 0.000 1.295 876 H CB 0.082 29.856 29.762 0.020 0.000 1.380 876 H HN 0.638 nan 8.280 nan 0.000 0.548 877 S N 0.499 116.283 115.700 0.139 0.000 2.400 877 S HA -0.172 4.295 4.470 -0.004 0.000 0.232 877 S C 1.783 176.424 174.600 0.067 0.000 1.025 877 S CA 1.397 59.646 58.200 0.082 0.000 0.993 877 S CB -0.035 63.191 63.200 0.043 0.000 0.808 877 S HN 0.583 nan 8.310 nan 0.000 0.478 878 E N -0.083 120.164 120.200 0.078 0.000 2.086 878 E HA -0.071 4.277 4.350 -0.004 0.000 0.190 878 E C 1.942 178.583 176.600 0.069 0.000 0.975 878 E CA 0.685 57.118 56.400 0.056 0.000 0.813 878 E CB -0.181 29.548 29.700 0.048 0.000 0.768 878 E HN 0.581 nan 8.360 nan 0.000 0.457 879 H N 1.650 120.744 119.070 0.040 0.000 2.267 879 H HA -0.101 4.452 4.556 -0.004 0.000 0.297 879 H C 2.163 177.488 175.328 -0.005 0.000 1.080 879 H CA 2.248 58.313 56.048 0.029 0.000 1.278 879 H CB 0.070 29.878 29.762 0.076 0.000 1.365 879 H HN -0.094 nan 8.280 nan 0.000 0.489 880 R N -0.015 120.523 120.500 0.063 0.000 2.139 880 R HA -0.169 4.169 4.340 -0.004 0.000 0.243 880 R C 2.252 178.506 176.300 -0.077 0.000 1.145 880 R CA 1.285 57.373 56.100 -0.021 0.000 0.976 880 R CB -0.409 29.916 30.300 0.042 0.000 0.866 880 R HN 0.469 nan 8.270 nan 0.000 0.449 881 A N 0.754 123.543 122.820 -0.052 0.000 1.897 881 A HA -0.111 4.206 4.320 -0.004 0.000 0.215 881 A C 1.962 179.486 177.584 -0.100 0.000 1.181 881 A CA 0.854 52.854 52.037 -0.063 0.000 0.620 881 A CB -0.470 18.510 19.000 -0.034 0.000 0.821 881 A HN 0.349 nan 8.150 nan 0.000 0.443 882 L N -0.864 120.286 121.223 -0.122 0.000 2.005 882 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 882 L C 2.390 179.143 176.870 -0.194 0.000 1.072 882 L CA 1.919 56.673 54.840 -0.144 0.000 0.744 882 L CB -0.607 41.367 42.059 -0.143 0.000 0.895 882 L HN 0.278 nan 8.230 nan 0.000 0.433 883 M N -0.335 119.098 119.600 -0.280 0.000 2.073 883 M HA -0.217 4.261 4.480 -0.004 0.000 0.258 883 M C 2.586 178.771 176.300 -0.192 0.000 1.070 883 M CA 2.214 57.343 55.300 -0.285 0.000 1.103 883 M CB -1.515 30.880 32.600 -0.341 0.000 1.321 883 M HN 0.631 nan 8.290 nan 0.000 0.405 884 S N -0.587 115.024 115.700 -0.149 0.000 2.399 884 S HA -0.205 4.262 4.470 -0.004 0.000 0.231 884 S C 1.769 176.298 174.600 -0.119 0.000 1.022 884 S CA 1.636 59.768 58.200 -0.113 0.000 0.983 884 S CB -0.646 62.499 63.200 -0.091 0.000 0.803 884 S HN 0.620 nan 8.310 nan 0.000 0.480 885 E N 0.583 120.706 120.200 -0.128 0.000 2.106 885 E HA -0.140 4.207 4.350 -0.004 0.000 0.192 885 E C 1.984 178.503 176.600 -0.137 0.000 0.984 885 E CA 1.064 57.388 56.400 -0.128 0.000 0.806 885 E CB -0.236 29.391 29.700 -0.122 0.000 0.750 885 E HN 0.521 nan 8.360 nan 0.000 0.458 886 L N 1.582 122.713 121.223 -0.154 0.000 1.961 886 L HA -0.163 4.174 4.340 -0.004 0.000 0.210 886 L C 2.009 178.775 176.870 -0.173 0.000 1.072 886 L CA 2.018 56.751 54.840 -0.177 0.000 0.749 886 L CB -0.478 41.459 42.059 -0.204 0.000 0.889 886 L HN -0.049 nan 8.230 nan 0.000 0.432 887 K N -0.335 119.989 120.400 -0.127 0.000 2.160 887 K HA -0.195 4.122 4.320 -0.004 0.000 0.206 887 K C 2.084 178.658 176.600 -0.044 0.000 1.047 887 K CA 1.962 58.209 56.287 -0.066 0.000 0.930 887 K CB -0.441 32.044 32.500 -0.025 0.000 0.720 887 K HN 0.440 nan 8.250 nan 0.000 0.450 888 I N 0.912 121.437 120.570 -0.076 0.000 2.226 888 I HA -0.283 3.885 4.170 -0.004 0.000 0.245 888 I C 2.180 178.282 176.117 -0.025 0.000 1.100 888 I CA 1.180 62.439 61.300 -0.068 0.000 1.374 888 I CB -0.226 37.706 38.000 -0.114 0.000 1.057 888 I HN 0.134 nan 8.210 nan 0.000 0.413 889 L N 0.307 121.481 121.223 -0.082 0.000 2.093 889 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 889 L C 2.473 179.283 176.870 -0.100 0.000 1.085 889 L CA 1.292 56.081 54.840 -0.085 0.000 0.755 889 L CB -0.314 41.656 42.059 -0.149 0.000 0.904 889 L HN 0.211 nan 8.230 nan 0.000 0.435 890 I N -1.136 119.319 120.570 -0.191 0.000 2.315 890 I HA -0.309 3.859 4.170 -0.004 0.000 0.248 890 I C 2.668 178.804 176.117 0.032 0.000 1.117 890 I CA 1.051 62.225 61.300 -0.209 0.000 1.404 890 I CB -0.584 37.247 38.000 -0.281 0.000 1.071 890 I HN 0.392 nan 8.210 nan 0.000 0.419 891 H N 1.894 120.944 119.070 -0.033 0.000 2.326 891 H HA -0.107 4.447 4.556 -0.004 0.000 0.301 891 H C 2.287 177.623 175.328 0.014 0.000 1.081 891 H CA 1.767 57.815 56.048 0.001 0.000 1.334 891 H CB -0.080 29.667 29.762 -0.025 0.000 1.385 891 H HN 0.258 nan 8.280 nan 0.000 0.504 892 I N 0.393 121.110 120.570 0.244 0.000 2.208 892 I HA -0.160 4.008 4.170 -0.004 0.000 0.245 892 I C 1.649 177.896 176.117 0.216 0.000 1.097 892 I CA 1.174 62.581 61.300 0.179 0.000 1.363 892 I CB -0.525 37.571 38.000 0.160 0.000 1.051 892 I HN 0.546 nan 8.210 nan 0.000 0.413 893 G N -0.317 108.625 108.800 0.236 0.000 2.582 893 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.222 893 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.222 893 G C -0.630 174.479 174.900 0.347 0.000 1.311 893 G CA -0.160 45.123 45.100 0.306 0.000 0.915 893 G HN 0.527 nan 8.290 nan 0.000 0.528 894 H N 0.579 119.761 119.070 0.187 0.000 2.473 894 H HA 0.772 5.325 4.556 -0.004 0.000 0.327 894 H C -0.203 175.011 175.328 -0.191 0.000 1.105 894 H CA 0.040 56.112 56.048 0.041 0.000 1.280 894 H CB 0.995 30.772 29.762 0.026 0.000 1.450 894 H HN 0.850 nan 8.280 nan 0.000 0.492 895 H N 4.850 123.195 119.070 -1.208 0.000 2.974 895 H HA 0.066 4.619 4.556 -0.004 0.000 0.366 895 H C -0.101 174.698 175.328 -0.883 0.000 1.155 895 H CA -0.676 54.620 56.048 -1.253 0.000 1.186 895 H CB 1.630 30.514 29.762 -1.463 0.000 1.799 895 H HN 0.689 nan 8.280 nan 0.000 0.541 896 L N 3.948 124.702 121.223 -0.782 0.000 2.131 896 L HA -0.063 4.274 4.340 -0.004 0.000 0.210 896 L C 0.546 177.400 176.870 -0.026 0.000 1.092 896 L CA 1.950 56.632 54.840 -0.263 0.000 0.759 896 L CB -0.389 41.523 42.059 -0.246 0.000 0.903 896 L HN 0.597 nan 8.230 nan 0.000 0.435 897 N N -1.764 117.058 118.700 0.204 0.000 2.276 897 N HA 0.161 4.899 4.740 -0.004 0.000 0.212 897 N C -1.033 174.471 175.510 -0.010 0.000 1.127 897 N CA -0.166 52.928 53.050 0.073 0.000 0.834 897 N CB 0.765 39.269 38.487 0.028 0.000 1.014 897 N HN 0.051 nan 8.380 nan 0.000 0.491 898 V N 1.114 121.024 119.914 -0.007 0.000 2.483 898 V HA 0.178 4.296 4.120 -0.004 0.000 0.297 898 V C 0.307 176.405 176.094 0.006 0.000 1.027 898 V CA -1.115 61.176 62.300 -0.015 0.000 0.855 898 V CB 1.940 33.769 31.823 0.010 0.000 0.995 898 V HN -0.126 nan 8.190 nan 0.000 0.424 899 V N 6.207 126.113 119.914 -0.013 0.000 2.814 899 V HA -0.125 3.992 4.120 -0.004 0.000 0.298 899 V C 0.717 176.822 176.094 0.019 0.000 1.195 899 V CA 0.959 63.248 62.300 -0.019 0.000 1.323 899 V CB -0.148 31.633 31.823 -0.071 0.000 0.842 899 V HN 1.004 nan 8.190 nan 0.000 0.494 900 N N 5.283 124.011 118.700 0.047 0.000 2.514 900 N HA 0.371 5.108 4.740 -0.004 0.000 0.277 900 N C -0.586 174.960 175.510 0.061 0.000 1.126 900 N CA -0.791 52.315 53.050 0.092 0.000 0.978 900 N CB 1.445 40.002 38.487 0.116 0.000 1.106 900 N HN 0.621 nan 8.380 nan 0.000 0.461 901 L N 3.485 124.754 121.223 0.076 0.000 2.290 901 L HA 0.216 4.554 4.340 -0.004 0.000 0.284 901 L C 0.224 177.199 176.870 0.175 0.000 1.078 901 L CA 0.243 55.109 54.840 0.042 0.000 0.815 901 L CB 0.601 42.591 42.059 -0.115 0.000 1.162 901 L HN 0.623 nan 8.230 nan 0.000 0.435 902 L N 4.665 125.968 121.223 0.134 0.000 2.575 902 L HA 0.547 4.885 4.340 -0.004 0.000 0.228 902 L C 0.962 177.959 176.870 0.213 0.000 1.075 902 L CA 0.422 55.342 54.840 0.132 0.000 0.867 902 L CB 0.000 42.049 42.059 -0.016 0.000 1.097 902 L HN 0.860 nan 8.230 nan 0.000 0.485 903 G N -0.398 108.546 108.800 0.241 0.000 2.323 903 G HA2 0.583 4.540 3.960 -0.004 0.000 0.291 903 G HA3 0.583 4.540 3.960 -0.004 0.000 0.291 903 G C -2.154 172.888 174.900 0.237 0.000 1.278 903 G CA 0.085 45.386 45.100 0.335 0.000 0.860 903 G HN 0.145 nan 8.290 nan 0.000 0.504 904 A N -2.009 120.992 122.820 0.302 0.000 2.597 904 A HA 0.637 4.955 4.320 -0.004 0.000 0.292 904 A C -1.272 176.460 177.584 0.247 0.000 1.057 904 A CA -0.001 52.165 52.037 0.216 0.000 0.674 904 A CB 0.999 20.078 19.000 0.131 0.000 1.278 904 A HN 1.835 nan 8.150 nan 0.000 0.416 905 C N 1.961 121.356 119.300 0.159 0.000 2.362 905 C HA 0.581 5.039 4.460 -0.004 0.000 0.309 905 C C 1.535 176.571 174.990 0.077 0.000 1.110 905 C CA 0.280 59.381 59.018 0.139 0.000 1.485 905 C CB -0.440 27.377 27.740 0.128 0.000 1.949 905 C HN 0.990 nan 8.230 nan 0.000 0.419 906 T N -1.381 113.213 114.554 0.067 0.000 3.000 906 T HA 0.125 4.473 4.350 -0.004 0.000 0.248 906 T C 0.623 175.357 174.700 0.057 0.000 1.034 906 T CA 0.038 62.145 62.100 0.013 0.000 1.060 906 T CB 0.105 68.888 68.868 -0.141 0.000 0.983 906 T HN 0.546 nan 8.240 nan 0.000 0.482 907 K N 2.650 123.098 120.400 0.080 0.000 2.518 907 K HA 0.209 4.527 4.320 -0.004 0.000 0.276 907 K C -2.563 174.065 176.600 0.046 0.000 0.974 907 K CA -1.129 55.199 56.287 0.068 0.000 0.986 907 K CB -0.061 32.479 32.500 0.067 0.000 0.901 907 K HN 0.184 nan 8.250 nan 0.000 0.497 908 P HA 0.006 nan 4.420 nan 0.000 0.268 908 P C 0.387 177.697 177.300 0.017 0.000 1.204 908 P CA 0.450 63.561 63.100 0.019 0.000 0.768 908 P CB 0.824 32.532 31.700 0.012 0.000 0.842 909 G N 1.052 109.860 108.800 0.013 0.000 3.110 909 G HA2 0.178 4.136 3.960 -0.004 0.000 0.205 909 G HA3 0.178 4.136 3.960 -0.004 0.000 0.205 909 G C 0.182 175.089 174.900 0.012 0.000 1.019 909 G CA 0.100 45.206 45.100 0.010 0.000 0.826 909 G HN 0.919 nan 8.290 nan 0.000 0.481 910 G N -0.275 108.537 108.800 0.021 0.000 2.682 910 G HA2 0.750 4.708 3.960 -0.004 0.000 0.303 910 G HA3 0.750 4.708 3.960 -0.004 0.000 0.303 910 G C -3.094 171.828 174.900 0.037 0.000 1.341 910 G CA -0.125 44.990 45.100 0.025 0.000 0.784 910 G HN 0.315 nan 8.290 nan 0.000 0.497 911 P HA 0.389 nan 4.420 nan 0.000 0.274 911 P C -0.577 176.768 177.300 0.073 0.000 1.237 911 P CA -0.499 62.636 63.100 0.059 0.000 0.793 911 P CB 1.536 33.267 31.700 0.051 0.000 0.977 912 L N 2.606 123.889 121.223 0.101 0.000 2.416 912 L HA 0.261 4.598 4.340 -0.004 0.000 0.272 912 L C -0.106 176.791 176.870 0.045 0.000 1.161 912 L CA 0.821 55.710 54.840 0.082 0.000 0.845 912 L CB -0.431 41.686 42.059 0.097 0.000 1.119 912 L HN 0.333 nan 8.230 nan 0.000 0.464 913 M N 5.077 124.698 119.600 0.036 0.000 2.378 913 M HA 0.436 4.914 4.480 -0.004 0.000 0.289 913 M C -1.346 174.971 176.300 0.028 0.000 1.136 913 M CA -0.698 54.627 55.300 0.040 0.000 0.917 913 M CB 2.258 34.903 32.600 0.074 0.000 1.669 913 M HN 0.209 nan 8.290 nan 0.000 0.461 914 V N 4.319 124.238 119.914 0.009 0.000 2.409 914 V HA 0.557 4.674 4.120 -0.004 0.000 0.291 914 V C -0.458 175.643 176.094 0.011 0.000 1.020 914 V CA -0.523 61.772 62.300 -0.008 0.000 0.848 914 V CB 1.900 33.689 31.823 -0.056 0.000 0.990 914 V HN 0.694 nan 8.190 nan 0.000 0.430 915 I N 4.932 125.518 120.570 0.025 0.000 2.354 915 I HA 0.622 4.790 4.170 -0.004 0.000 0.292 915 I C 0.364 176.486 176.117 0.008 0.000 0.989 915 I CA -0.166 61.145 61.300 0.019 0.000 1.188 915 I CB 2.032 40.037 38.000 0.008 0.000 1.342 915 I HN 0.735 nan 8.210 nan 0.000 0.457 916 T N 1.076 115.636 114.554 0.010 0.000 2.916 916 T HA 0.451 4.798 4.350 -0.004 0.000 0.292 916 T C -0.398 174.322 174.700 0.033 0.000 1.064 916 T CA -1.020 61.087 62.100 0.012 0.000 1.011 916 T CB 1.645 70.507 68.868 -0.011 0.000 1.152 916 T HN 0.674 nan 8.240 nan 0.000 0.510 917 E N 0.713 120.933 120.200 0.033 0.000 2.436 917 E HA 0.238 4.585 4.350 -0.004 0.000 0.262 917 E C -1.092 175.572 176.600 0.106 0.000 1.063 917 E CA -0.731 55.699 56.400 0.051 0.000 0.944 917 E CB 0.244 29.963 29.700 0.032 0.000 0.950 917 E HN 0.503 nan 8.360 nan 0.000 0.444 918 F N 2.009 121.927 119.950 -0.053 0.000 2.408 918 F HA 0.333 4.858 4.527 -0.003 0.000 0.344 918 F C -0.916 174.844 175.800 -0.067 0.000 1.112 918 F CA -1.309 56.657 58.000 -0.057 0.000 1.096 918 F CB 0.954 39.912 39.000 -0.070 0.000 1.129 918 F HN 0.511 nan 8.300 nan 0.000 0.486 919 C N 7.382 126.304 119.300 -0.630 0.000 2.258 919 C HA 0.256 4.714 4.460 -0.004 0.000 0.321 919 C C 1.225 175.663 174.990 -0.921 0.000 1.168 919 C CA -1.027 57.681 59.018 -0.517 0.000 1.531 919 C CB -0.180 27.387 27.740 -0.288 0.000 2.095 919 C HN 0.974 nan 8.230 nan 0.000 0.449 920 K N 0.866 120.752 120.400 -0.856 0.000 2.442 920 K HA -0.060 4.258 4.320 -0.004 0.000 0.198 920 K C 0.591 176.767 176.600 -0.706 0.000 1.044 920 K CA 1.694 57.486 56.287 -0.825 0.000 0.948 920 K CB -0.199 32.005 32.500 -0.495 0.000 0.762 920 K HN 0.632 nan 8.250 nan 0.000 0.472 921 F N 1.329 121.121 119.950 -0.264 0.000 2.765 921 F HA 0.246 4.771 4.527 -0.003 0.000 0.302 921 F C 1.391 177.090 175.800 -0.168 0.000 1.111 921 F CA 0.273 58.147 58.000 -0.210 0.000 1.359 921 F CB 0.561 39.346 39.000 -0.358 0.000 1.097 921 F HN 0.332 nan 8.300 nan 0.000 0.577 922 G N 1.403 110.150 108.800 -0.089 0.000 2.693 922 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.226 922 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.226 922 G C -0.455 174.442 174.900 -0.005 0.000 1.354 922 G CA -0.456 44.620 45.100 -0.040 0.000 0.873 922 G HN 0.597 nan 8.290 nan 0.000 0.562 923 N N -0.275 118.436 118.700 0.018 0.000 2.492 923 N HA 0.347 5.084 4.740 -0.004 0.000 0.260 923 N C 1.357 176.879 175.510 0.019 0.000 1.215 923 N CA 0.181 53.248 53.050 0.029 0.000 0.923 923 N CB 1.027 39.519 38.487 0.009 0.000 1.092 923 N HN 0.986 nan 8.380 nan 0.000 0.448 924 L N 2.116 123.332 121.223 -0.011 0.000 2.127 924 L HA -0.123 4.214 4.340 -0.004 0.000 0.211 924 L C 2.269 179.150 176.870 0.018 0.000 1.089 924 L CA 1.663 56.485 54.840 -0.030 0.000 0.757 924 L CB -1.186 40.805 42.059 -0.113 0.000 0.899 924 L HN 0.899 nan 8.230 nan 0.000 0.434 925 S N -1.808 113.903 115.700 0.019 0.000 2.355 925 S HA -0.185 4.282 4.470 -0.004 0.000 0.222 925 S C 1.894 176.498 174.600 0.008 0.000 1.031 925 S CA 1.893 60.106 58.200 0.021 0.000 0.993 925 S CB -0.386 62.844 63.200 0.051 0.000 0.859 925 S HN 0.630 nan 8.310 nan 0.000 0.453 926 T N 0.532 115.099 114.554 0.021 0.000 2.812 926 T HA -0.041 4.307 4.350 -0.004 0.000 0.264 926 T C 1.483 176.193 174.700 0.017 0.000 1.042 926 T CA 1.413 63.521 62.100 0.013 0.000 1.140 926 T CB -0.614 68.265 68.868 0.019 0.000 0.870 926 T HN 0.594 nan 8.240 nan 0.000 0.445 927 Y N 2.102 122.364 120.300 -0.062 0.000 2.097 927 Y HA -0.120 4.427 4.550 -0.004 0.000 0.282 927 Y C 2.012 177.847 175.900 -0.109 0.000 1.152 927 Y CA 1.142 59.195 58.100 -0.078 0.000 1.136 927 Y CB -0.677 37.726 38.460 -0.096 0.000 0.975 927 Y HN 0.096 nan 8.280 nan 0.000 0.498 928 L N -0.123 121.007 121.223 -0.155 0.000 2.012 928 L HA -0.266 4.071 4.340 -0.004 0.000 0.210 928 L C 2.690 179.386 176.870 -0.289 0.000 1.073 928 L CA 1.932 56.613 54.840 -0.266 0.000 0.748 928 L CB -0.600 41.366 42.059 -0.156 0.000 0.891 928 L HN 0.137 nan 8.230 nan 0.000 0.431 929 R N 0.260 120.649 120.500 -0.184 0.000 2.170 929 R HA -0.180 4.157 4.340 -0.004 0.000 0.242 929 R C 2.337 178.532 176.300 -0.174 0.000 1.145 929 R CA 1.600 57.609 56.100 -0.152 0.000 0.984 929 R CB -0.161 30.092 30.300 -0.079 0.000 0.869 929 R HN 0.472 nan 8.270 nan 0.000 0.455 930 S N -1.011 114.558 115.700 -0.219 0.000 2.558 930 S HA 0.093 4.560 4.470 -0.004 0.000 0.217 930 S C 0.861 175.290 174.600 -0.285 0.000 0.975 930 S CA -0.005 58.066 58.200 -0.216 0.000 0.912 930 S CB 0.352 63.443 63.200 -0.182 0.000 0.776 930 S HN 0.133 nan 8.310 nan 0.000 0.526 931 K N 1.132 121.310 120.400 -0.370 0.000 2.399 931 K HA 0.317 4.635 4.320 -0.004 0.000 0.204 931 K C 1.078 177.522 176.600 -0.261 0.000 1.023 931 K CA -0.181 55.890 56.287 -0.361 0.000 1.127 931 K CB 0.051 32.268 32.500 -0.471 0.000 0.856 931 K HN 0.391 nan 8.250 nan 0.000 0.514 932 R N 0.673 121.032 120.500 -0.235 0.000 2.293 932 R HA 0.002 4.339 4.340 -0.004 0.000 0.219 932 R C 0.911 177.162 176.300 -0.080 0.000 1.091 932 R CA 0.808 56.797 56.100 -0.186 0.000 1.004 932 R CB -0.098 30.119 30.300 -0.139 0.000 0.865 932 R HN 0.280 nan 8.270 nan 0.000 0.469 933 N N 0.480 119.116 118.700 -0.106 0.000 2.251 933 N HA 0.021 4.759 4.740 -0.004 0.000 0.217 933 N C -0.572 174.853 175.510 -0.141 0.000 1.124 933 N CA 0.081 53.085 53.050 -0.078 0.000 0.843 933 N CB 0.642 39.080 38.487 -0.083 0.000 1.024 933 N HN 0.197 nan 8.380 nan 0.000 0.501 934 E N 0.490 120.578 120.200 -0.188 0.000 3.918 934 E HA 0.091 4.439 4.350 -0.004 0.000 0.183 934 E C -1.510 174.989 176.600 -0.169 0.000 1.021 934 E CA -0.218 55.918 56.400 -0.441 0.000 1.431 934 E CB 0.573 29.892 29.700 -0.637 0.000 1.140 934 E HN 0.110 nan 8.360 nan 0.000 0.435 935 F N 1.918 121.807 119.950 -0.101 0.000 2.520 935 F HA 0.521 5.046 4.527 -0.004 0.000 0.322 935 F C -0.861 174.944 175.800 0.008 0.000 1.103 935 F CA -1.035 56.926 58.000 -0.064 0.000 0.926 935 F CB 1.321 40.211 39.000 -0.185 0.000 1.154 935 F HN -0.142 nan 8.300 nan 0.000 0.453 936 V N 4.380 123.857 119.914 -0.728 0.000 2.623 936 V HA 0.488 4.606 4.120 -0.004 0.000 0.304 936 V C -2.694 172.666 176.094 -1.224 0.000 1.054 936 V CA -1.865 59.919 62.300 -0.861 0.000 0.882 936 V CB 1.665 32.936 31.823 -0.920 0.000 1.002 936 V HN 0.592 nan 8.190 nan 0.000 0.424 937 P HA -0.033 nan 4.420 nan 0.000 0.215 937 P C 0.714 177.809 177.300 -0.342 0.000 1.157 937 P CA 1.662 64.524 63.100 -0.396 0.000 0.863 937 P CB -0.097 31.621 31.700 0.029 0.000 0.787 938 Y N -0.525 119.706 120.300 -0.115 0.000 3.025 938 Y HA 0.176 4.724 4.550 -0.004 0.000 0.522 938 Y C 1.034 176.834 175.900 -0.167 0.000 1.476 938 Y CA -0.175 57.859 58.100 -0.111 0.000 2.213 938 Y CB -1.213 37.194 38.460 -0.087 0.000 1.780 938 Y HN -0.334 nan 8.280 nan 0.000 0.671 997 K N 3.404 123.967 120.400 0.271 0.000 2.652 997 K HA 0.358 4.675 4.320 -0.004 0.000 0.249 997 K C -1.401 175.365 176.600 0.278 0.000 0.986 997 K CA -0.824 55.604 56.287 0.236 0.000 0.867 997 K CB 1.742 34.332 32.500 0.150 0.000 1.201 997 K HN 0.739 nan 8.250 nan 0.000 0.450 998 D N 1.241 121.764 120.400 0.204 0.000 2.914 998 D HA -0.170 4.467 4.640 -0.004 0.000 0.226 998 D C -0.711 175.591 176.300 0.003 0.000 1.112 998 D CA 0.973 55.024 54.000 0.085 0.000 0.778 998 D CB -1.440 39.370 40.800 0.017 0.000 1.095 998 D HN 0.247 nan 8.370 nan 0.000 0.436 999 F N 0.289 120.181 119.950 -0.096 0.000 2.450 999 F HA 0.487 5.012 4.527 -0.004 0.000 0.332 999 F C 1.041 176.625 175.800 -0.360 0.000 1.093 999 F CA -0.747 57.151 58.000 -0.170 0.000 1.003 999 F CB 1.226 40.152 39.000 -0.123 0.000 1.151 999 F HN -0.180 nan 8.300 nan 0.000 0.474 1000 L N 2.440 123.520 121.223 -0.238 0.000 2.375 1000 L HA 0.540 4.877 4.340 -0.004 0.000 0.271 1000 L C 0.224 176.802 176.870 -0.486 0.000 1.107 1000 L CA -0.249 54.350 54.840 -0.402 0.000 0.806 1000 L CB 1.477 43.484 42.059 -0.085 0.000 1.146 1000 L HN 0.792 nan 8.230 nan 0.000 0.447 1001 T N -1.187 113.138 114.554 -0.382 0.000 2.812 1001 T HA 0.360 4.708 4.350 -0.004 0.000 0.294 1001 T C 0.982 175.603 174.700 -0.131 0.000 1.159 1001 T CA -0.896 60.937 62.100 -0.445 0.000 1.008 1001 T CB 1.085 69.853 68.868 -0.167 0.000 1.289 1001 T HN 0.404 nan 8.240 nan 0.000 0.514 1002 L N 0.378 121.538 121.223 -0.105 0.000 2.043 1002 L HA -0.099 4.238 4.340 -0.004 0.000 0.212 1002 L C 2.973 179.888 176.870 0.075 0.000 1.075 1002 L CA 1.954 56.873 54.840 0.131 0.000 0.752 1002 L CB -0.467 41.681 42.059 0.147 0.000 0.891 1002 L HN 0.902 nan 8.230 nan 0.000 0.432 1003 E N -0.595 119.602 120.200 -0.004 0.000 2.085 1003 E HA -0.274 4.073 4.350 -0.004 0.000 0.194 1003 E C 2.025 178.518 176.600 -0.178 0.000 0.994 1003 E CA 1.636 57.986 56.400 -0.084 0.000 0.801 1003 E CB 0.038 29.651 29.700 -0.145 0.000 0.743 1003 E HN 0.565 nan 8.360 nan 0.000 0.453 1004 H N 0.189 119.110 119.070 -0.248 0.000 2.293 1004 H HA -0.095 4.459 4.556 -0.004 0.000 0.300 1004 H C 2.164 177.065 175.328 -0.711 0.000 1.082 1004 H CA 1.623 57.361 56.048 -0.516 0.000 1.308 1004 H CB -0.224 29.282 29.762 -0.426 0.000 1.375 1004 H HN 0.135 nan 8.280 nan 0.000 0.495 1005 L N -0.125 120.965 121.223 -0.223 0.000 2.012 1005 L HA -0.202 4.135 4.340 -0.004 0.000 0.210 1005 L C 2.257 179.069 176.870 -0.098 0.000 1.073 1005 L CA 1.333 56.013 54.840 -0.267 0.000 0.748 1005 L CB -0.515 41.221 42.059 -0.538 0.000 0.891 1005 L HN 0.292 nan 8.230 nan 0.000 0.431 1006 I N -0.866 119.756 120.570 0.087 0.000 2.179 1006 I HA -0.355 3.813 4.170 -0.004 0.000 0.242 1006 I C 2.905 179.111 176.117 0.147 0.000 1.088 1006 I CA 1.200 62.633 61.300 0.223 0.000 1.357 1006 I CB -0.448 37.640 38.000 0.147 0.000 1.051 1006 I HN 0.460 nan 8.210 nan 0.000 0.409 1007 C N 0.749 120.045 119.300 -0.007 0.000 2.401 1007 C HA -0.257 4.201 4.460 -0.004 0.000 0.276 1007 C C 2.894 177.980 174.990 0.159 0.000 1.233 1007 C CA 1.025 60.062 59.018 0.032 0.000 1.753 1007 C CB -1.016 26.622 27.740 -0.170 0.000 2.029 1007 C HN 0.452 nan 8.230 nan 0.000 0.478 1008 Y N 1.445 121.823 120.300 0.129 0.000 2.114 1008 Y HA -0.101 4.447 4.550 -0.004 0.000 0.284 1008 Y C 2.975 178.974 175.900 0.164 0.000 1.143 1008 Y CA 1.690 59.854 58.100 0.107 0.000 1.135 1008 Y CB -1.389 37.102 38.460 0.052 0.000 0.980 1008 Y HN 0.299 nan 8.280 nan 0.000 0.499 1009 S N 0.127 116.047 115.700 0.367 0.000 2.365 1009 S HA -0.232 4.235 4.470 -0.004 0.000 0.225 1009 S C 1.885 176.772 174.600 0.478 0.000 1.039 1009 S CA 1.584 60.030 58.200 0.409 0.000 1.033 1009 S CB -0.815 62.645 63.200 0.433 0.000 0.887 1009 S HN 0.442 nan 8.310 nan 0.000 0.447 1010 F N 2.387 122.475 119.950 0.229 0.000 2.102 1010 F HA -0.151 4.373 4.527 -0.004 0.000 0.298 1010 F C 2.336 178.223 175.800 0.146 0.000 1.105 1010 F CA 1.590 59.689 58.000 0.166 0.000 1.239 1010 F CB -0.863 38.195 39.000 0.096 0.000 0.991 1010 F HN 0.224 nan 8.300 nan 0.000 0.474 1011 Q N -0.375 119.434 119.800 0.016 0.000 2.050 1011 Q HA -0.161 4.176 4.340 -0.004 0.000 0.202 1011 Q C 2.285 178.248 176.000 -0.062 0.000 0.980 1011 Q CA 1.941 57.678 55.803 -0.110 0.000 0.840 1011 Q CB -0.657 28.110 28.738 0.047 0.000 0.898 1011 Q HN 0.331 nan 8.270 nan 0.000 0.424 1012 V N 1.165 121.133 119.914 0.090 0.000 2.469 1012 V HA -0.281 3.836 4.120 -0.004 0.000 0.251 1012 V C 2.205 178.295 176.094 -0.006 0.000 1.064 1012 V CA 1.749 64.113 62.300 0.107 0.000 1.066 1012 V CB -0.915 31.081 31.823 0.287 0.000 0.667 1012 V HN 0.401 nan 8.190 nan 0.000 0.461 1013 A N -0.123 122.687 122.820 -0.016 0.000 1.897 1013 A HA -0.155 4.162 4.320 -0.004 0.000 0.215 1013 A C 2.289 179.694 177.584 -0.298 0.000 1.181 1013 A CA 1.457 53.328 52.037 -0.276 0.000 0.620 1013 A CB -0.317 18.616 19.000 -0.111 0.000 0.821 1013 A HN 0.536 nan 8.150 nan 0.000 0.443 1014 K N -0.490 119.732 120.400 -0.296 0.000 2.097 1014 K HA -0.086 4.231 4.320 -0.004 0.000 0.206 1014 K C 2.099 178.493 176.600 -0.342 0.000 1.049 1014 K CA 1.069 57.194 56.287 -0.271 0.000 0.933 1014 K CB -0.421 31.900 32.500 -0.298 0.000 0.717 1014 K HN 0.445 nan 8.250 nan 0.000 0.442 1015 G N 1.566 110.138 108.800 -0.379 0.000 2.421 1015 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.216 1015 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.216 1015 G C 1.505 176.172 174.900 -0.388 0.000 1.171 1015 G CA 0.566 45.376 45.100 -0.482 0.000 0.775 1015 G HN 0.051 nan 8.290 nan 0.000 0.543 1016 M N 0.519 119.818 119.600 -0.500 0.000 2.175 1016 M HA 0.025 4.502 4.480 -0.004 0.000 0.264 1016 M C 2.250 178.176 176.300 -0.623 0.000 1.063 1016 M CA 1.049 55.885 55.300 -0.774 0.000 1.119 1016 M CB -0.998 30.588 32.600 -1.690 0.000 1.377 1016 M HN 0.486 nan 8.290 nan 0.000 0.415 1017 E N -0.224 119.724 120.200 -0.420 0.000 2.058 1017 E HA -0.246 4.102 4.350 -0.004 0.000 0.194 1017 E C 1.992 178.550 176.600 -0.071 0.000 0.997 1017 E CA 1.293 57.625 56.400 -0.113 0.000 0.801 1017 E CB -0.216 29.471 29.700 -0.022 0.000 0.746 1017 E HN 0.329 nan 8.360 nan 0.000 0.450 1018 F N 1.482 121.280 119.950 -0.253 0.000 2.046 1018 F HA -0.212 4.312 4.527 -0.004 0.000 0.297 1018 F C 2.003 177.717 175.800 -0.143 0.000 1.123 1018 F CA 1.662 59.541 58.000 -0.203 0.000 1.199 1018 F CB -0.465 38.279 39.000 -0.427 0.000 0.972 1018 F HN 0.015 nan 8.300 nan 0.000 0.474 1019 L N -0.208 120.863 121.223 -0.253 0.000 2.127 1019 L HA -0.219 4.119 4.340 -0.004 0.000 0.211 1019 L C 2.704 179.458 176.870 -0.194 0.000 1.089 1019 L CA 1.072 55.758 54.840 -0.257 0.000 0.757 1019 L CB -1.138 40.853 42.059 -0.113 0.000 0.899 1019 L HN 0.317 nan 8.230 nan 0.000 0.434 1020 A N -0.013 122.727 122.820 -0.135 0.000 1.897 1020 A HA -0.184 4.133 4.320 -0.004 0.000 0.215 1020 A C 2.418 179.964 177.584 -0.064 0.000 1.181 1020 A CA 1.557 53.577 52.037 -0.028 0.000 0.620 1020 A CB -0.681 18.372 19.000 0.089 0.000 0.821 1020 A HN 0.477 nan 8.150 nan 0.000 0.443 1021 S N -0.565 115.067 115.700 -0.113 0.000 2.584 1021 S HA -0.054 4.414 4.470 -0.004 0.000 0.240 1021 S C 1.157 175.663 174.600 -0.157 0.000 0.975 1021 S CA 0.838 58.971 58.200 -0.111 0.000 0.949 1021 S CB -0.335 62.806 63.200 -0.099 0.000 0.761 1021 S HN 0.565 nan 8.310 nan 0.000 0.536 1022 R N 0.775 121.161 120.500 -0.191 0.000 2.629 1022 R HA 0.297 4.635 4.340 -0.004 0.000 0.408 1022 R C -0.238 176.042 176.300 -0.033 0.000 1.057 1022 R CA -0.169 55.855 56.100 -0.126 0.000 1.119 1022 R CB 0.017 30.186 30.300 -0.218 0.000 1.403 1022 R HN 0.472 nan 8.270 nan 0.000 0.576 1023 K N 1.014 121.389 120.400 -0.043 0.000 3.257 1023 K HA -0.198 4.120 4.320 -0.004 0.000 0.270 1023 K C -1.384 175.187 176.600 -0.049 0.000 0.984 1023 K CA 0.333 56.604 56.287 -0.026 0.000 0.739 1023 K CB -1.340 31.153 32.500 -0.011 0.000 1.351 1023 K HN 0.306 nan 8.250 nan 0.000 0.463 1024 C N 1.711 120.980 119.300 -0.052 0.000 2.563 1024 C HA 0.732 5.190 4.460 -0.004 0.000 0.314 1024 C C -0.059 174.927 174.990 -0.006 0.000 1.199 1024 C CA -0.889 58.094 59.018 -0.058 0.000 1.564 1024 C CB 0.871 28.561 27.740 -0.084 0.000 2.173 1024 C HN 0.492 nan 8.230 nan 0.000 0.485 1025 I N 1.960 122.531 120.570 0.002 0.000 2.410 1025 I HA 0.358 4.526 4.170 -0.004 0.000 0.286 1025 I C 1.042 177.189 176.117 0.049 0.000 1.009 1025 I CA -0.320 61.021 61.300 0.068 0.000 1.111 1025 I CB 0.990 39.038 38.000 0.079 0.000 1.262 1025 I HN 0.752 nan 8.210 nan 0.000 0.443 1026 H N 7.061 126.152 119.070 0.035 0.000 2.299 1026 H HA -0.030 4.523 4.556 -0.004 0.000 0.302 1026 H C 0.998 176.334 175.328 0.013 0.000 1.078 1026 H CA 2.505 58.563 56.048 0.017 0.000 1.323 1026 H CB 0.402 30.190 29.762 0.043 0.000 1.381 1026 H HN 0.843 nan 8.280 nan 0.000 0.498 1027 R N -1.016 119.645 120.500 0.269 0.000 3.746 1027 R HA -0.195 4.143 4.340 -0.004 0.000 0.465 1027 R C -0.256 176.224 176.300 0.300 0.000 0.725 1027 R CA 1.431 57.656 56.100 0.208 0.000 1.545 1027 R CB -1.440 28.719 30.300 -0.236 0.000 2.197 1027 R HN 0.375 nan 8.270 nan 0.000 0.438 1028 D N 0.177 120.840 120.400 0.439 0.000 2.992 1028 D HA 0.147 4.784 4.640 -0.004 0.000 0.372 1028 D C -1.202 175.288 176.300 0.316 0.000 1.374 1028 D CA -0.436 53.753 54.000 0.316 0.000 0.769 1028 D CB 0.443 41.337 40.800 0.156 0.000 1.215 1028 D HN 0.061 nan 8.370 nan 0.000 0.473 1029 L N 1.643 123.006 121.223 0.233 0.000 2.407 1029 L HA 0.663 5.000 4.340 -0.004 0.000 0.282 1029 L C -0.447 176.451 176.870 0.047 0.000 1.110 1029 L CA 0.252 55.037 54.840 -0.090 0.000 0.863 1029 L CB -0.125 41.935 42.059 0.001 0.000 1.207 1029 L HN 0.232 nan 8.230 nan 0.000 0.454 1030 A N 3.907 126.684 122.820 -0.072 0.000 2.583 1030 A HA 0.795 5.112 4.320 -0.004 0.000 0.289 1030 A C 0.690 178.264 177.584 -0.017 0.000 1.151 1030 A CA -0.122 51.851 52.037 -0.107 0.000 0.695 1030 A CB 0.557 19.128 19.000 -0.715 0.000 1.290 1030 A HN 0.815 nan 8.150 nan 0.000 0.419 1031 A N 0.124 122.983 122.820 0.066 0.000 1.933 1031 A HA -0.120 4.197 4.320 -0.004 0.000 0.218 1031 A C 1.973 179.570 177.584 0.022 0.000 1.175 1031 A CA 1.969 54.046 52.037 0.066 0.000 0.628 1031 A CB -0.624 18.452 19.000 0.126 0.000 0.814 1031 A HN 1.006 nan 8.150 nan 0.000 0.444 1032 R N -0.757 119.727 120.500 -0.027 0.000 2.241 1032 R HA -0.035 4.303 4.340 -0.004 0.000 0.224 1032 R C 0.198 176.552 176.300 0.091 0.000 1.101 1032 R CA 1.574 57.660 56.100 -0.024 0.000 0.995 1032 R CB -0.366 29.870 30.300 -0.107 0.000 0.870 1032 R HN 0.320 nan 8.270 nan 0.000 0.463 1033 N N 0.658 119.412 118.700 0.090 0.000 2.321 1033 N HA 0.178 4.915 4.740 -0.004 0.000 0.242 1033 N C -0.917 174.645 175.510 0.087 0.000 1.141 1033 N CA 0.030 53.183 53.050 0.173 0.000 0.864 1033 N CB 0.743 39.317 38.487 0.146 0.000 1.100 1033 N HN 0.157 nan 8.380 nan 0.000 0.510 1034 I N 1.868 122.477 120.570 0.065 0.000 2.410 1034 I HA 0.337 4.505 4.170 -0.004 0.000 0.286 1034 I C 0.022 176.138 176.117 -0.002 0.000 1.009 1034 I CA -0.479 60.826 61.300 0.008 0.000 1.111 1034 I CB 1.636 39.625 38.000 -0.019 0.000 1.262 1034 I HN -0.237 nan 8.210 nan 0.000 0.443 1035 L N 5.850 127.061 121.223 -0.020 0.000 2.379 1035 L HA 0.503 4.840 4.340 -0.004 0.000 0.269 1035 L C -0.374 176.437 176.870 -0.099 0.000 1.084 1035 L CA -0.850 53.963 54.840 -0.045 0.000 0.802 1035 L CB 1.600 43.626 42.059 -0.055 0.000 1.175 1035 L HN 0.344 nan 8.230 nan 0.000 0.448 1036 L N 1.118 122.269 121.223 -0.120 0.000 2.329 1036 L HA 0.581 4.918 4.340 -0.004 0.000 0.279 1036 L C -0.180 176.689 176.870 -0.001 0.000 1.014 1036 L CA 0.489 55.246 54.840 -0.138 0.000 0.814 1036 L CB 1.774 43.637 42.059 -0.326 0.000 1.257 1036 L HN 0.637 nan 8.230 nan 0.000 0.424 1037 S N 1.669 117.401 115.700 0.053 0.000 2.855 1037 S HA 0.552 5.019 4.470 -0.004 0.000 0.308 1037 S C -0.948 173.813 174.600 0.268 0.000 1.077 1037 S CA -0.830 57.428 58.200 0.098 0.000 0.896 1037 S CB 0.834 64.042 63.200 0.013 0.000 1.339 1037 S HN 0.601 nan 8.310 nan 0.000 0.602 1038 E N 1.756 122.071 120.200 0.190 0.000 2.404 1038 E HA 0.141 4.488 4.350 -0.004 0.000 0.261 1038 E C -0.524 176.161 176.600 0.143 0.000 1.074 1038 E CA 0.035 56.572 56.400 0.229 0.000 0.917 1038 E CB 0.167 29.946 29.700 0.132 0.000 0.965 1038 E HN 0.519 nan 8.360 nan 0.000 0.433 1039 K N 1.558 122.034 120.400 0.126 0.000 3.096 1039 K HA -0.258 4.059 4.320 -0.004 0.000 0.266 1039 K C -0.776 175.880 176.600 0.092 0.000 1.043 1039 K CA 0.724 57.064 56.287 0.088 0.000 0.758 1039 K CB -1.957 30.584 32.500 0.068 0.000 1.260 1039 K HN 0.721 nan 8.250 nan 0.000 0.481 1040 N N -1.134 117.631 118.700 0.109 0.000 2.699 1040 N HA -0.191 4.546 4.740 -0.004 0.000 0.256 1040 N C -0.917 174.717 175.510 0.206 0.000 0.993 1040 N CA 0.999 54.170 53.050 0.202 0.000 0.759 1040 N CB -0.418 38.218 38.487 0.249 0.000 0.906 1040 N HN 0.201 nan 8.380 nan 0.000 0.541 1041 V N 0.711 120.699 119.914 0.123 0.000 2.384 1041 V HA 0.515 4.632 4.120 -0.004 0.000 0.287 1041 V C 0.585 176.708 176.094 0.049 0.000 1.020 1041 V CA -0.918 61.439 62.300 0.094 0.000 0.850 1041 V CB 1.565 33.424 31.823 0.060 0.000 0.987 1041 V HN 0.194 nan 8.190 nan 0.000 0.436 1042 V N 3.100 123.045 119.914 0.053 0.000 2.837 1042 V HA 0.755 4.873 4.120 -0.004 0.000 0.310 1042 V C -0.410 175.678 176.094 -0.010 0.000 1.059 1042 V CA -0.817 61.471 62.300 -0.020 0.000 1.004 1042 V CB 1.604 33.402 31.823 -0.041 0.000 1.045 1042 V HN 0.851 nan 8.190 nan 0.000 0.465 1043 K N 3.160 123.541 120.400 -0.032 0.000 2.501 1043 K HA 0.614 4.932 4.320 -0.004 0.000 0.252 1043 K C -1.344 175.234 176.600 -0.036 0.000 0.934 1043 K CA -0.661 55.609 56.287 -0.028 0.000 0.797 1043 K CB 2.707 35.190 32.500 -0.028 0.000 1.270 1043 K HN 0.664 nan 8.250 nan 0.000 0.431 1044 I N 2.897 123.446 120.570 -0.035 0.000 2.441 1044 I HA 0.184 4.351 4.170 -0.004 0.000 0.287 1044 I C 0.642 176.747 176.117 -0.020 0.000 1.049 1044 I CA -0.384 60.900 61.300 -0.027 0.000 1.381 1044 I CB 0.351 38.331 38.000 -0.032 0.000 1.409 1044 I HN 0.776 nan 8.210 nan 0.000 0.523 1045 C N 3.118 122.403 119.300 -0.025 0.000 3.301 1045 C HA 0.707 5.165 4.460 -0.004 0.000 0.367 1045 C C -0.999 173.951 174.990 -0.067 0.000 1.980 1045 C CA -0.604 58.341 59.018 -0.123 0.000 1.349 1045 C CB 2.074 29.627 27.740 -0.312 0.000 2.412 1045 C HN 0.798 nan 8.230 nan 0.000 0.451 1046 D N -0.722 119.519 120.400 -0.265 0.000 2.452 1046 D HA 0.381 5.019 4.640 -0.004 0.000 0.226 1046 D C -0.535 175.615 176.300 -0.250 0.000 1.366 1046 D CA -0.304 53.595 54.000 -0.169 0.000 0.986 1046 D CB 0.882 41.560 40.800 -0.203 0.000 1.420 1046 D HN 0.473 nan 8.370 nan 0.000 0.583 1047 F N 2.037 121.975 119.950 -0.020 0.000 2.090 1047 F HA 0.454 4.978 4.527 -0.005 0.000 0.281 1047 F C 1.814 177.593 175.800 -0.035 0.000 1.157 1047 F CA 0.988 58.972 58.000 -0.026 0.000 1.130 1047 F CB 0.161 39.148 39.000 -0.021 0.000 1.034 1047 F HN 0.454 nan 8.300 nan 0.000 0.491 1048 G N -0.362 108.559 108.800 0.201 0.000 2.433 1048 G HA2 0.418 4.376 3.960 -0.004 0.000 0.306 1048 G HA3 0.418 4.376 3.960 -0.004 0.000 0.306 1048 G C -2.082 172.850 174.900 0.053 0.000 1.627 1048 G CA -0.797 44.352 45.100 0.083 0.000 0.893 1048 G HN 0.177 nan 8.290 nan 0.000 0.648 1067 L N 3.234 124.539 121.223 0.137 0.000 1.971 1067 L HA -0.051 4.286 4.340 -0.004 0.000 0.215 1067 L C -0.854 176.266 176.870 0.416 0.000 1.072 1067 L CA 2.244 57.229 54.840 0.242 0.000 0.758 1067 L CB -0.644 41.559 42.059 0.240 0.000 0.889 1067 L HN 0.078 nan 8.230 nan 0.000 0.433 1068 P HA -0.232 nan 4.420 nan 0.000 0.221 1068 P C 1.844 179.439 177.300 0.492 0.000 1.141 1068 P CA 1.602 64.953 63.100 0.419 0.000 0.794 1068 P CB -0.209 31.624 31.700 0.220 0.000 0.764 1069 L N -0.683 120.745 121.223 0.341 0.000 2.291 1069 L HA -0.036 4.302 4.340 -0.004 0.000 0.214 1069 L C 2.365 179.418 176.870 0.305 0.000 1.120 1069 L CA 1.116 56.119 54.840 0.270 0.000 0.799 1069 L CB -0.734 41.431 42.059 0.177 0.000 0.925 1069 L HN -0.051 nan 8.230 nan 0.000 0.446 1070 K N -0.789 119.768 120.400 0.263 0.000 2.555 1070 K HA -0.110 4.208 4.320 -0.004 0.000 0.193 1070 K C 1.334 177.955 176.600 0.035 0.000 1.032 1070 K CA 0.695 57.038 56.287 0.094 0.000 1.004 1070 K CB 0.067 32.411 32.500 -0.260 0.000 0.804 1070 K HN 0.438 nan 8.250 nan 0.000 0.496 1071 W N 0.128 121.644 121.300 0.360 0.000 2.975 1071 W HA 0.262 4.920 4.660 -0.003 0.000 0.316 1071 W C 0.296 177.083 176.519 0.448 0.000 1.131 1071 W CA -0.397 57.196 57.345 0.413 0.000 1.624 1071 W CB 0.319 29.971 29.460 0.319 0.000 1.038 1071 W HN -0.029 nan 8.180 nan 0.000 0.571 1072 M N 0.739 120.599 119.600 0.434 0.000 2.235 1072 M HA 0.376 4.854 4.480 -0.004 0.000 0.351 1072 M C 0.571 176.642 176.300 -0.383 0.000 1.178 1072 M CA -0.064 55.307 55.300 0.118 0.000 1.143 1072 M CB 1.136 33.766 32.600 0.050 0.000 1.530 1072 M HN -0.273 nan 8.290 nan 0.000 0.461 1073 A N 3.883 126.268 122.820 -0.726 0.000 2.322 1073 A HA 0.422 4.740 4.320 -0.004 0.000 0.269 1073 A C -1.951 174.997 177.584 -1.060 0.000 1.094 1073 A CA -1.484 49.690 52.037 -1.439 0.000 0.807 1073 A CB -0.161 18.353 19.000 -0.811 0.000 1.047 1073 A HN 0.604 nan 8.150 nan 0.000 0.487 1074 P HA -0.267 nan 4.420 nan 0.000 0.215 1074 P C 1.380 177.953 177.300 -1.212 0.000 1.163 1074 P CA 2.026 64.317 63.100 -1.349 0.000 0.894 1074 P CB 0.069 31.219 31.700 -0.918 0.000 0.791 1075 E N -0.997 118.811 120.200 -0.653 0.000 2.110 1075 E HA -0.155 4.193 4.350 -0.004 0.000 0.193 1075 E C 1.635 178.018 176.600 -0.362 0.000 0.988 1075 E CA 1.787 57.960 56.400 -0.377 0.000 0.804 1075 E CB -1.905 27.660 29.700 -0.226 0.000 0.745 1075 E HN 0.191 nan 8.360 nan 0.000 0.458 1076 T N 1.828 116.115 114.554 -0.444 0.000 2.788 1076 T HA -0.029 4.318 4.350 -0.004 0.000 0.268 1076 T C 2.096 176.573 174.700 -0.372 0.000 1.044 1076 T CA 1.373 63.191 62.100 -0.470 0.000 1.139 1076 T CB -0.142 68.400 68.868 -0.544 0.000 0.867 1076 T HN 0.168 nan 8.240 nan 0.000 0.454 1077 I N 0.013 120.352 120.570 -0.385 0.000 2.480 1077 I HA -0.002 4.165 4.170 -0.004 0.000 0.251 1077 I C 1.273 177.471 176.117 0.135 0.000 1.124 1077 I CA 0.892 62.103 61.300 -0.149 0.000 1.444 1077 I CB -0.125 37.778 38.000 -0.161 0.000 1.098 1077 I HN 0.166 nan 8.210 nan 0.000 0.428 1078 F N 0.341 120.208 119.950 -0.137 0.000 2.773 1078 F HA 0.089 4.614 4.527 -0.004 0.000 0.304 1078 F C 1.235 176.983 175.800 -0.087 0.000 1.129 1078 F CA 0.070 58.008 58.000 -0.103 0.000 1.378 1078 F CB -0.686 38.249 39.000 -0.108 0.000 1.095 1078 F HN 0.149 nan 8.300 nan 0.000 0.565 1079 D N -0.966 119.463 120.400 0.048 0.000 2.017 1079 D HA 0.066 4.704 4.640 -0.004 0.000 0.336 1079 D C 0.776 177.059 176.300 -0.027 0.000 1.104 1079 D CA 0.072 54.074 54.000 0.004 0.000 0.965 1079 D CB 0.723 41.511 40.800 -0.020 0.000 1.864 1079 D HN 0.084 nan 8.370 nan 0.000 0.538 1080 R N 1.035 121.473 120.500 -0.103 0.000 3.353 1080 R HA -0.098 4.239 4.340 -0.004 0.000 0.317 1080 R C -1.670 174.547 176.300 -0.138 0.000 1.110 1080 R CA -0.085 55.941 56.100 -0.124 0.000 0.797 1080 R CB -1.768 28.540 30.300 0.013 0.000 1.513 1080 R HN 0.002 nan 8.270 nan 0.000 0.453 1081 V N 3.148 122.928 119.914 -0.223 0.000 2.318 1081 V HA 0.348 4.465 4.120 -0.004 0.000 0.271 1081 V C -0.246 175.721 176.094 -0.213 0.000 1.030 1081 V CA -0.153 62.067 62.300 -0.134 0.000 0.844 1081 V CB 0.672 32.437 31.823 -0.096 0.000 1.015 1081 V HN 0.159 nan 8.190 nan 0.000 0.460 1082 Y N 3.385 123.691 120.300 0.009 0.000 2.335 1082 Y HA 0.623 5.171 4.550 -0.004 0.000 0.339 1082 Y C 0.782 176.702 175.900 0.033 0.000 0.987 1082 Y CA -0.383 57.734 58.100 0.028 0.000 1.140 1082 Y CB 1.949 40.431 38.460 0.037 0.000 1.173 1082 Y HN 0.706 nan 8.280 nan 0.000 0.486 1083 T N -0.610 114.049 114.554 0.175 0.000 2.868 1083 T HA 0.389 4.736 4.350 -0.004 0.000 0.306 1083 T C 0.623 175.411 174.700 0.146 0.000 1.224 1083 T CA -0.823 61.352 62.100 0.125 0.000 1.012 1083 T CB 0.787 69.695 68.868 0.067 0.000 1.221 1083 T HN 0.564 nan 8.240 nan 0.000 0.499 1084 I N 0.713 121.362 120.570 0.131 0.000 2.479 1084 I HA -0.275 3.893 4.170 -0.004 0.000 0.258 1084 I C 2.471 178.663 176.117 0.125 0.000 1.165 1084 I CA 1.449 62.849 61.300 0.166 0.000 1.422 1084 I CB -0.333 37.749 38.000 0.136 0.000 1.087 1084 I HN 0.655 nan 8.210 nan 0.000 0.441 1085 Q N 0.437 120.282 119.800 0.076 0.000 2.049 1085 Q HA -0.127 4.211 4.340 -0.004 0.000 0.198 1085 Q C 2.466 178.539 176.000 0.122 0.000 0.971 1085 Q CA 1.917 57.746 55.803 0.043 0.000 0.833 1085 Q CB -0.403 28.349 28.738 0.024 0.000 0.896 1085 Q HN 0.593 nan 8.270 nan 0.000 0.434 1086 S N 0.451 116.235 115.700 0.140 0.000 2.440 1086 S HA -0.176 4.292 4.470 -0.004 0.000 0.238 1086 S C 1.267 176.067 174.600 0.332 0.000 1.010 1086 S CA 1.343 59.655 58.200 0.187 0.000 0.972 1086 S CB -0.192 63.054 63.200 0.077 0.000 0.774 1086 S HN 0.218 nan 8.310 nan 0.000 0.501 1087 D N 1.236 121.837 120.400 0.335 0.000 2.194 1087 D HA 0.051 4.689 4.640 -0.004 0.000 0.204 1087 D C 1.910 178.503 176.300 0.487 0.000 0.964 1087 D CA 0.712 54.982 54.000 0.450 0.000 0.846 1087 D CB -0.059 41.040 40.800 0.498 0.000 0.962 1087 D HN 0.356 nan 8.370 nan 0.000 0.490 1088 V N 1.100 121.148 119.914 0.223 0.000 2.809 1088 V HA -0.138 3.979 4.120 -0.004 0.000 0.256 1088 V C 2.067 178.314 176.094 0.254 0.000 1.080 1088 V CA 0.767 63.070 62.300 0.006 0.000 1.102 1088 V CB -0.353 31.250 31.823 -0.365 0.000 0.705 1088 V HN 0.385 nan 8.190 nan 0.000 0.475 1089 W N 1.222 122.639 121.300 0.195 0.000 2.378 1089 W HA -0.160 4.498 4.660 -0.004 0.000 0.313 1089 W C 2.378 179.160 176.519 0.438 0.000 1.197 1089 W CA 1.760 59.289 57.345 0.307 0.000 1.304 1089 W CB -0.577 29.049 29.460 0.276 0.000 1.148 1089 W HN 0.306 nan 8.180 nan 0.000 0.494 1090 S N 1.234 117.381 115.700 0.746 0.000 2.365 1090 S HA -0.275 4.193 4.470 -0.004 0.000 0.225 1090 S C 1.599 176.524 174.600 0.541 0.000 1.039 1090 S CA 1.919 60.533 58.200 0.690 0.000 1.033 1090 S CB -1.235 62.336 63.200 0.618 0.000 0.887 1090 S HN 0.340 nan 8.310 nan 0.000 0.447 1091 F N 2.539 122.707 119.950 0.364 0.000 2.192 1091 F HA -0.105 4.419 4.527 -0.004 0.000 0.301 1091 F C 2.188 178.105 175.800 0.194 0.000 1.079 1091 F CA 1.167 59.348 58.000 0.302 0.000 1.303 1091 F CB -0.958 38.270 39.000 0.380 0.000 1.024 1091 F HN 0.210 nan 8.300 nan 0.000 0.494 1092 G N -0.104 108.740 108.800 0.074 0.000 2.446 1092 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.217 1092 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.217 1092 G C 1.732 176.690 174.900 0.097 0.000 1.168 1092 G CA 1.339 46.226 45.100 -0.355 0.000 0.771 1092 G HN 0.335 nan 8.290 nan 0.000 0.551 1093 V N 0.861 121.084 119.914 0.515 0.000 2.407 1093 V HA -0.128 3.989 4.120 -0.004 0.000 0.248 1093 V C 2.670 179.027 176.094 0.439 0.000 1.055 1093 V CA 1.553 64.150 62.300 0.494 0.000 1.049 1093 V CB -0.557 31.417 31.823 0.251 0.000 0.662 1093 V HN 0.346 nan 8.190 nan 0.000 0.455 1094 L N -0.149 121.281 121.223 0.343 0.000 2.012 1094 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 1094 L C 2.241 179.177 176.870 0.111 0.000 1.073 1094 L CA 1.892 56.871 54.840 0.232 0.000 0.748 1094 L CB -0.557 41.545 42.059 0.073 0.000 0.891 1094 L HN 0.193 nan 8.230 nan 0.000 0.431 1095 L N -1.941 119.243 121.223 -0.065 0.000 2.042 1095 L HA -0.273 4.065 4.340 -0.004 0.000 0.210 1095 L C 2.428 179.471 176.870 0.288 0.000 1.076 1095 L CA 1.913 56.775 54.840 0.038 0.000 0.749 1095 L CB -0.774 41.215 42.059 -0.117 0.000 0.893 1095 L HN 0.537 nan 8.230 nan 0.000 0.432 1096 W N 1.324 122.728 121.300 0.173 0.000 2.338 1096 W HA -0.211 4.446 4.660 -0.004 0.000 0.304 1096 W C 2.456 179.082 176.519 0.178 0.000 1.212 1096 W CA 1.830 59.312 57.345 0.228 0.000 1.264 1096 W CB -0.056 29.564 29.460 0.266 0.000 1.142 1096 W HN 0.105 nan 8.180 nan 0.000 0.512 1097 E N 0.086 120.480 120.200 0.324 0.000 2.038 1097 E HA -0.287 4.060 4.350 -0.004 0.000 0.195 1097 E C 2.152 178.716 176.600 -0.060 0.000 1.000 1097 E CA 2.080 58.570 56.400 0.150 0.000 0.803 1097 E CB -0.692 29.193 29.700 0.309 0.000 0.750 1097 E HN 0.342 nan 8.360 nan 0.000 0.448 1098 I N 0.365 120.923 120.570 -0.020 0.000 2.091 1098 I HA -0.281 3.887 4.170 -0.004 0.000 0.239 1098 I C 1.808 177.707 176.117 -0.363 0.000 1.061 1098 I CA 1.355 62.549 61.300 -0.177 0.000 1.317 1098 I CB -0.276 37.611 38.000 -0.188 0.000 1.031 1098 I HN 0.040 nan 8.210 nan 0.000 0.401 1099 F N 0.617 120.482 119.950 -0.143 0.000 2.795 1099 F HA -0.037 4.488 4.527 -0.004 0.000 0.303 1099 F C 1.974 177.624 175.800 -0.250 0.000 1.186 1099 F CA 0.448 58.353 58.000 -0.158 0.000 1.415 1099 F CB -0.352 38.593 39.000 -0.092 0.000 1.106 1099 F HN 0.107 nan 8.300 nan 0.000 0.558 1100 S N -1.239 114.276 115.700 -0.308 0.000 2.730 1100 S HA 0.202 4.669 4.470 -0.004 0.000 0.244 1100 S C 0.452 174.901 174.600 -0.253 0.000 1.022 1100 S CA -0.300 57.666 58.200 -0.391 0.000 1.014 1100 S CB -0.470 62.100 63.200 -1.050 0.000 0.963 1100 S HN 0.221 nan 8.310 nan 0.000 0.540 1101 L N 1.542 122.549 121.223 -0.361 0.000 3.895 1101 L HA -0.236 4.102 4.340 -0.004 0.000 0.511 1101 L C 1.187 177.912 176.870 -0.242 0.000 1.222 1101 L CA 0.522 55.107 54.840 -0.426 0.000 0.739 1101 L CB -1.885 39.726 42.059 -0.746 0.000 1.425 1101 L HN 0.840 nan 8.230 nan 0.000 0.817 1102 G N -0.843 107.863 108.800 -0.158 0.000 2.147 1102 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.244 1102 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.244 1102 G C 0.504 175.404 174.900 0.000 0.000 1.005 1102 G CA 0.368 45.434 45.100 -0.057 0.000 0.713 1102 G HN 1.296 nan 8.290 nan 0.000 0.515 1103 A N -0.442 122.363 122.820 -0.025 0.000 2.296 1103 A HA 0.794 5.111 4.320 -0.004 0.000 0.264 1103 A C 0.903 178.644 177.584 0.261 0.000 1.097 1103 A CA 0.871 52.951 52.037 0.071 0.000 0.811 1103 A CB 0.822 19.815 19.000 -0.012 0.000 1.072 1103 A HN 1.541 nan 8.150 nan 0.000 0.495 1104 S N 1.222 117.097 115.700 0.292 0.000 2.480 1104 S HA 0.557 5.024 4.470 -0.004 0.000 0.286 1104 S C -2.431 172.298 174.600 0.216 0.000 1.180 1104 S CA -1.678 56.688 58.200 0.276 0.000 1.075 1104 S CB 0.549 63.854 63.200 0.174 0.000 0.996 1104 S HN 0.551 nan 8.310 nan 0.000 0.487 1105 P HA 0.017 nan 4.420 nan 0.000 0.268 1105 P C -0.806 176.156 177.300 -0.563 0.000 1.208 1105 P CA 0.273 62.942 63.100 -0.718 0.000 0.777 1105 P CB -0.133 31.015 31.700 -0.920 0.000 0.875 1106 Y N -1.436 118.506 120.300 -0.598 0.000 3.001 1106 Y HA -0.174 4.374 4.550 -0.004 0.000 0.199 1106 Y C -1.320 174.447 175.900 -0.220 0.000 1.320 1106 Y CA -0.140 57.741 58.100 -0.364 0.000 0.974 1106 Y CB -2.800 35.460 38.460 -0.333 0.000 1.291 1106 Y HN 0.423 nan 8.280 nan 0.000 0.465 1107 P HA 0.127 nan 4.420 nan 0.000 0.266 1107 P C 1.259 178.565 177.300 0.010 0.000 1.193 1107 P CA 1.447 64.552 63.100 0.008 0.000 0.770 1107 P CB 1.147 32.883 31.700 0.060 0.000 0.836 1108 G N 0.848 109.652 108.800 0.006 0.000 2.196 1108 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.268 1108 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.268 1108 G C 0.138 175.028 174.900 -0.016 0.000 0.975 1108 G CA 0.395 45.495 45.100 0.000 0.000 0.648 1108 G HN 0.565 nan 8.290 nan 0.000 0.538 1109 V N -0.191 119.702 119.914 -0.035 0.000 2.973 1109 V HA 0.609 4.727 4.120 -0.004 0.000 0.314 1109 V C 0.433 176.446 176.094 -0.135 0.000 1.066 1109 V CA -0.633 61.623 62.300 -0.074 0.000 1.021 1109 V CB 1.803 33.572 31.823 -0.091 0.000 1.076 1109 V HN 0.261 nan 8.190 nan 0.000 0.462 1110 K N 2.642 122.953 120.400 -0.149 0.000 2.358 1110 K HA 0.507 4.824 4.320 -0.004 0.000 0.260 1110 K C -1.123 175.326 176.600 -0.252 0.000 0.956 1110 K CA -0.750 55.442 56.287 -0.158 0.000 0.834 1110 K CB 1.636 34.087 32.500 -0.080 0.000 1.102 1110 K HN 0.375 nan 8.250 nan 0.000 0.431 1111 I N 4.971 125.335 120.570 -0.342 0.000 2.578 1111 I HA -0.039 4.129 4.170 -0.004 0.000 0.286 1111 I C 0.386 176.432 176.117 -0.117 0.000 1.126 1111 I CA 0.709 61.754 61.300 -0.425 0.000 1.380 1111 I CB -1.234 36.550 38.000 -0.359 0.000 1.408 1111 I HN 0.816 nan 8.210 nan 0.000 0.532 1112 D N 4.856 125.264 120.400 0.014 0.000 3.376 1112 D HA 0.124 4.761 4.640 -0.004 0.000 0.344 1112 D C 0.553 176.911 176.300 0.097 0.000 1.428 1112 D CA -0.419 53.611 54.000 0.050 0.000 0.949 1112 D CB 0.615 41.420 40.800 0.009 0.000 1.451 1112 D HN 0.081 nan 8.370 nan 0.000 0.578 1113 E N 0.615 120.835 120.200 0.033 0.000 2.012 1113 E HA -0.178 4.170 4.350 -0.004 0.000 0.197 1113 E C 1.666 178.267 176.600 0.002 0.000 1.007 1113 E CA 1.638 58.034 56.400 -0.006 0.000 0.816 1113 E CB -0.449 29.232 29.700 -0.033 0.000 0.762 1113 E HN 0.624 nan 8.360 nan 0.000 0.451 1114 E N -0.103 120.105 120.200 0.013 0.000 2.233 1114 E HA -0.206 4.141 4.350 -0.004 0.000 0.199 1114 E C 1.889 178.511 176.600 0.037 0.000 1.004 1114 E CA 0.757 57.163 56.400 0.010 0.000 0.819 1114 E CB -0.292 29.417 29.700 0.016 0.000 0.738 1114 E HN 0.136 nan 8.360 nan 0.000 0.478 1115 F N 1.016 120.913 119.950 -0.088 0.000 2.084 1115 F HA -0.202 4.322 4.527 -0.004 0.000 0.296 1115 F C 2.232 177.987 175.800 -0.076 0.000 1.111 1115 F CA 1.144 59.069 58.000 -0.126 0.000 1.224 1115 F CB -0.536 38.366 39.000 -0.164 0.000 0.991 1115 F HN 0.025 nan 8.300 nan 0.000 0.471 1116 C N 0.785 120.060 119.300 -0.042 0.000 2.425 1116 C HA -0.101 4.356 4.460 -0.004 0.000 0.277 1116 C C 2.807 177.767 174.990 -0.050 0.000 1.280 1116 C CA 1.025 60.052 59.018 0.015 0.000 1.744 1116 C CB -1.442 26.305 27.740 0.011 0.000 1.989 1116 C HN 0.486 nan 8.230 nan 0.000 0.491 1117 R N 1.079 121.509 120.500 -0.115 0.000 2.075 1117 R HA -0.111 4.227 4.340 -0.004 0.000 0.230 1117 R C 2.550 178.800 176.300 -0.083 0.000 1.140 1117 R CA 1.485 57.519 56.100 -0.111 0.000 0.928 1117 R CB -0.305 29.939 30.300 -0.092 0.000 0.834 1117 R HN 0.476 nan 8.270 nan 0.000 0.429 1118 R N 0.218 120.661 120.500 -0.094 0.000 2.117 1118 R HA -0.184 4.154 4.340 -0.004 0.000 0.243 1118 R C 2.326 178.550 176.300 -0.126 0.000 1.143 1118 R CA 1.421 57.465 56.100 -0.093 0.000 0.968 1118 R CB -0.462 29.788 30.300 -0.084 0.000 0.863 1118 R HN 0.216 nan 8.270 nan 0.000 0.444 1119 L N 1.308 122.397 121.223 -0.223 0.000 2.093 1119 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 1119 L C 2.220 179.048 176.870 -0.070 0.000 1.085 1119 L CA 1.737 56.436 54.840 -0.236 0.000 0.755 1119 L CB -0.281 41.491 42.059 -0.479 0.000 0.904 1119 L HN 0.001 nan 8.230 nan 0.000 0.435 1120 K N -0.637 119.766 120.400 0.005 0.000 2.217 1120 K HA -0.146 4.171 4.320 -0.004 0.000 0.202 1120 K C 1.754 178.365 176.600 0.018 0.000 1.051 1120 K CA 1.198 57.530 56.287 0.074 0.000 0.952 1120 K CB 0.032 32.597 32.500 0.108 0.000 0.736 1120 K HN 0.406 nan 8.250 nan 0.000 0.453 1121 E N -0.939 119.252 120.200 -0.014 0.000 2.427 1121 E HA -0.026 4.321 4.350 -0.004 0.000 0.196 1121 E C 0.539 177.134 176.600 -0.008 0.000 1.028 1121 E CA 0.528 56.920 56.400 -0.014 0.000 0.864 1121 E CB 0.282 29.966 29.700 -0.026 0.000 0.813 1121 E HN 0.592 nan 8.360 nan 0.000 0.514 1122 G N 1.453 110.250 108.800 -0.005 0.000 2.134 1122 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.209 1122 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.209 1122 G C 0.275 175.177 174.900 0.004 0.000 0.993 1122 G CA 0.152 45.258 45.100 0.010 0.000 0.669 1122 G HN 0.175 nan 8.290 nan 0.000 0.519 1123 T N 2.053 116.593 114.554 -0.023 0.000 2.870 1123 T HA 0.547 4.894 4.350 -0.004 0.000 0.300 1123 T C 0.653 175.339 174.700 -0.024 0.000 0.989 1123 T CA 0.135 62.222 62.100 -0.022 0.000 1.139 1123 T CB 0.876 69.719 68.868 -0.042 0.000 0.920 1123 T HN 0.334 nan 8.240 nan 0.000 0.537 1124 R N 2.288 122.789 120.500 0.002 0.000 2.919 1124 R HA 0.493 4.831 4.340 -0.004 0.000 0.260 1124 R C -0.096 176.185 176.300 -0.032 0.000 1.067 1124 R CA -0.996 55.079 56.100 -0.041 0.000 1.003 1124 R CB 1.202 31.523 30.300 0.035 0.000 1.192 1124 R HN 0.573 nan 8.270 nan 0.000 0.488 1125 M N 1.357 120.831 119.600 -0.210 0.000 2.233 1125 M HA 0.258 4.736 4.480 -0.004 0.000 0.350 1125 M C 0.779 177.139 176.300 0.099 0.000 1.176 1125 M CA 0.017 55.175 55.300 -0.237 0.000 1.150 1125 M CB 0.758 32.864 32.600 -0.823 0.000 1.530 1125 M HN 0.190 nan 8.290 nan 0.000 0.459 1126 R N 1.823 122.378 120.500 0.091 0.000 2.490 1126 R HA 0.421 4.758 4.340 -0.004 0.000 0.280 1126 R C -0.376 175.967 176.300 0.073 0.000 1.077 1126 R CA -0.352 55.816 56.100 0.114 0.000 1.065 1126 R CB 0.771 31.103 30.300 0.054 0.000 1.003 1126 R HN 0.845 nan 8.270 nan 0.000 0.470 1127 A N 6.308 128.834 122.820 -0.490 0.000 2.603 1127 A HA 0.078 4.396 4.320 -0.004 0.000 0.235 1127 A C -1.919 175.572 177.584 -0.153 0.000 1.035 1127 A CA -0.660 50.915 52.037 -0.770 0.000 0.755 1127 A CB -0.409 17.842 19.000 -1.248 0.000 0.954 1127 A HN 0.640 nan 8.150 nan 0.000 0.511 1128 P HA 0.189 nan 4.420 nan 0.000 0.274 1128 P C -0.423 176.743 177.300 -0.224 0.000 1.256 1128 P CA -0.257 62.687 63.100 -0.260 0.000 0.795 1128 P CB 0.613 31.887 31.700 -0.708 0.000 1.038 1129 D N -0.365 119.871 120.400 -0.275 0.000 2.178 1129 D HA -0.151 4.486 4.640 -0.004 0.000 0.201 1129 D C 0.755 176.714 176.300 -0.570 0.000 0.980 1129 D CA 1.922 55.650 54.000 -0.454 0.000 0.842 1129 D CB -0.671 39.726 40.800 -0.672 0.000 0.948 1129 D HN 0.490 nan 8.370 nan 0.000 0.472 1130 Y N -0.418 119.793 120.300 -0.149 0.000 2.555 1130 Y HA 0.281 4.829 4.550 -0.004 0.000 0.259 1130 Y C 1.045 177.038 175.900 0.156 0.000 1.179 1130 Y CA -0.406 57.656 58.100 -0.065 0.000 1.230 1130 Y CB -0.020 38.250 38.460 -0.316 0.000 1.146 1130 Y HN -0.230 nan 8.280 nan 0.000 0.526 1131 T N 0.980 115.631 114.554 0.162 0.000 2.813 1131 T HA 0.328 4.676 4.350 -0.004 0.000 0.297 1131 T C 0.616 175.308 174.700 -0.013 0.000 1.036 1131 T CA 0.086 62.201 62.100 0.024 0.000 1.044 1131 T CB 0.593 69.406 68.868 -0.093 0.000 0.993 1131 T HN 0.416 nan 8.240 nan 0.000 0.535 1132 T N 1.132 115.619 114.554 -0.112 0.000 2.927 1132 T HA 0.559 4.907 4.350 -0.004 0.000 0.286 1132 T C -2.079 172.603 174.700 -0.030 0.000 1.040 1132 T CA -1.658 60.418 62.100 -0.041 0.000 1.010 1132 T CB 1.210 70.054 68.868 -0.039 0.000 1.177 1132 T HN 0.285 nan 8.240 nan 0.000 0.546 1133 P HA -0.010 nan 4.420 nan 0.000 0.213 1133 P C 1.237 178.561 177.300 0.040 0.000 1.170 1133 P CA 1.066 64.195 63.100 0.049 0.000 0.893 1133 P CB 0.003 31.727 31.700 0.040 0.000 0.784 1134 E N -1.134 119.071 120.200 0.009 0.000 2.097 1134 E HA -0.215 4.132 4.350 -0.004 0.000 0.196 1134 E C 1.959 178.546 176.600 -0.022 0.000 1.000 1134 E CA 1.360 57.772 56.400 0.019 0.000 0.804 1134 E CB -0.969 28.740 29.700 0.015 0.000 0.740 1134 E HN 0.130 nan 8.360 nan 0.000 0.454 1135 M N -0.775 118.750 119.600 -0.125 0.000 2.099 1135 M HA -0.126 4.352 4.480 -0.004 0.000 0.262 1135 M C 1.960 178.167 176.300 -0.156 0.000 1.067 1135 M CA 1.390 56.540 55.300 -0.250 0.000 1.124 1135 M CB -0.462 31.774 32.600 -0.606 0.000 1.353 1135 M HN 0.220 nan 8.290 nan 0.000 0.410 1136 Y N 0.291 120.470 120.300 -0.202 0.000 2.224 1136 Y HA -0.250 4.298 4.550 -0.004 0.000 0.289 1136 Y C 2.373 178.214 175.900 -0.099 0.000 1.146 1136 Y CA 2.135 60.165 58.100 -0.116 0.000 1.182 1136 Y CB -0.793 37.643 38.460 -0.041 0.000 0.983 1136 Y HN 0.390 nan 8.280 nan 0.000 0.524 1137 Q N -0.019 119.676 119.800 -0.174 0.000 2.061 1137 Q HA -0.147 4.191 4.340 -0.004 0.000 0.204 1137 Q C 2.134 177.992 176.000 -0.236 0.000 0.984 1137 Q CA 2.778 58.443 55.803 -0.230 0.000 0.846 1137 Q CB -0.866 27.825 28.738 -0.078 0.000 0.902 1137 Q HN 0.463 nan 8.270 nan 0.000 0.421 1138 T N 0.523 114.996 114.554 -0.135 0.000 2.778 1138 T HA -0.181 4.167 4.350 -0.004 0.000 0.269 1138 T C 1.735 176.247 174.700 -0.313 0.000 1.050 1138 T CA 1.698 63.736 62.100 -0.104 0.000 1.137 1138 T CB -0.210 68.667 68.868 0.016 0.000 0.860 1138 T HN 0.310 nan 8.240 nan 0.000 0.468 1139 M N 0.221 119.533 119.600 -0.479 0.000 2.132 1139 M HA 0.032 4.510 4.480 -0.004 0.000 0.263 1139 M C 2.162 177.718 176.300 -1.240 0.000 1.065 1139 M CA 1.481 56.186 55.300 -0.992 0.000 1.122 1139 M CB -0.505 31.614 32.600 -0.802 0.000 1.365 1139 M HN 0.194 nan 8.290 nan 0.000 0.411 1140 L N -0.205 120.599 121.223 -0.699 0.000 2.083 1140 L HA -0.234 4.103 4.340 -0.004 0.000 0.209 1140 L C 2.018 178.738 176.870 -0.250 0.000 1.083 1140 L CA 0.925 55.551 54.840 -0.357 0.000 0.752 1140 L CB -0.823 41.043 42.059 -0.322 0.000 0.899 1140 L HN 0.311 nan 8.230 nan 0.000 0.433 1141 D N -0.259 119.991 120.400 -0.250 0.000 2.117 1141 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 1141 D C 2.254 178.490 176.300 -0.106 0.000 0.987 1141 D CA 1.571 55.503 54.000 -0.112 0.000 0.829 1141 D CB -0.219 40.522 40.800 -0.099 0.000 0.961 1141 D HN 0.422 nan 8.370 nan 0.000 0.460 1142 C N 0.503 119.627 119.300 -0.293 0.000 2.422 1142 C HA -0.121 4.336 4.460 -0.004 0.000 0.279 1142 C C 1.710 176.580 174.990 -0.200 0.000 1.305 1142 C CA -0.106 58.745 59.018 -0.278 0.000 1.757 1142 C CB -0.995 26.482 27.740 -0.439 0.000 1.962 1142 C HN 0.439 nan 8.230 nan 0.000 0.499 1143 W N 1.165 122.295 121.300 -0.284 0.000 3.221 1143 W HA 0.265 4.922 4.660 -0.004 0.000 0.436 1143 W C 0.888 177.433 176.519 0.043 0.000 0.913 1143 W CA -0.549 56.455 57.345 -0.569 0.000 2.004 1143 W CB -1.624 27.226 29.460 -1.017 0.000 1.007 1143 W HN 0.463 nan 8.180 nan 0.000 0.838 1144 H N 0.070 119.278 119.070 0.230 0.000 2.815 1144 H HA 0.127 4.681 4.556 -0.004 0.000 0.350 1144 H C 1.445 176.943 175.328 0.282 0.000 1.080 1144 H CA 1.350 57.515 56.048 0.194 0.000 1.433 1144 H CB 1.281 31.097 29.762 0.090 0.000 1.432 1144 H HN 0.238 nan 8.280 nan 0.000 0.592 1145 G N 4.469 113.520 108.800 0.417 0.000 2.418 1145 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.217 1145 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.217 1145 G C 0.421 175.506 174.900 0.308 0.000 1.158 1145 G CA 0.177 45.465 45.100 0.313 0.000 0.771 1145 G HN 0.544 nan 8.290 nan 0.000 0.545 1146 E N 0.929 121.418 120.200 0.481 0.000 2.070 1146 E HA 0.180 4.528 4.350 -0.004 0.000 0.282 1146 E C -1.436 175.146 176.600 -0.031 0.000 1.104 1146 E CA -2.077 54.394 56.400 0.119 0.000 0.876 1146 E CB 1.517 31.231 29.700 0.023 0.000 1.055 1146 E HN 0.073 nan 8.360 nan 0.000 0.401 1147 P HA -0.228 nan 4.420 nan 0.000 0.216 1147 P C 1.344 178.605 177.300 -0.066 0.000 1.154 1147 P CA 1.693 64.789 63.100 -0.006 0.000 0.865 1147 P CB 0.229 31.923 31.700 -0.010 0.000 0.789 1148 S N -1.843 113.803 115.700 -0.090 0.000 2.474 1148 S HA -0.122 4.346 4.470 -0.004 0.000 0.235 1148 S C 1.599 176.096 174.600 -0.172 0.000 0.997 1148 S CA 0.788 58.926 58.200 -0.103 0.000 0.949 1148 S CB -0.800 62.353 63.200 -0.077 0.000 0.766 1148 S HN 0.129 nan 8.310 nan 0.000 0.517 1149 Q N 0.562 120.168 119.800 -0.324 0.000 2.319 1149 Q HA 0.307 4.645 4.340 -0.004 0.000 0.202 1149 Q C 0.112 175.888 176.000 -0.374 0.000 0.896 1149 Q CA 0.130 55.639 55.803 -0.490 0.000 0.942 1149 Q CB 0.202 28.285 28.738 -1.092 0.000 1.083 1149 Q HN 0.610 nan 8.270 nan 0.000 0.510 1150 R N 2.020 122.393 120.500 -0.212 0.000 2.490 1150 R HA 0.258 4.596 4.340 -0.004 0.000 0.278 1150 R C -2.003 174.233 176.300 -0.106 0.000 1.069 1150 R CA -1.450 54.602 56.100 -0.079 0.000 1.080 1150 R CB 0.120 30.419 30.300 -0.002 0.000 1.030 1150 R HN 0.003 nan 8.270 nan 0.000 0.491 1151 P HA -0.017 nan 4.420 nan 0.000 0.272 1151 P C -0.546 176.647 177.300 -0.178 0.000 1.254 1151 P CA -0.210 62.821 63.100 -0.115 0.000 0.795 1151 P CB 0.512 32.157 31.700 -0.091 0.000 1.022 1152 T N -3.340 111.122 114.554 -0.153 0.000 2.945 1152 T HA 0.348 4.695 4.350 -0.004 0.000 0.286 1152 T C 1.012 175.607 174.700 -0.176 0.000 1.025 1152 T CA -0.501 61.489 62.100 -0.183 0.000 1.039 1152 T CB 0.308 69.135 68.868 -0.069 0.000 1.068 1152 T HN 0.073 nan 8.240 nan 0.000 0.497 1153 F N 1.057 120.964 119.950 -0.073 0.000 2.250 1153 F HA -0.047 4.478 4.527 -0.004 0.000 0.301 1153 F C 2.863 178.616 175.800 -0.077 0.000 1.077 1153 F CA 1.209 59.130 58.000 -0.133 0.000 1.348 1153 F CB -0.869 38.038 39.000 -0.155 0.000 1.040 1153 F HN 0.576 nan 8.300 nan 0.000 0.509 1154 S N -0.575 115.199 115.700 0.124 0.000 2.387 1154 S HA -0.138 4.329 4.470 -0.004 0.000 0.226 1154 S C 1.859 176.506 174.600 0.079 0.000 1.026 1154 S CA 1.071 59.326 58.200 0.092 0.000 0.972 1154 S CB -0.268 62.974 63.200 0.069 0.000 0.814 1154 S HN 0.472 nan 8.310 nan 0.000 0.477 1155 E N 1.166 121.393 120.200 0.045 0.000 2.106 1155 E HA -0.027 4.320 4.350 -0.004 0.000 0.192 1155 E C 1.970 178.622 176.600 0.086 0.000 0.984 1155 E CA 0.696 57.119 56.400 0.039 0.000 0.806 1155 E CB -0.275 29.419 29.700 -0.010 0.000 0.750 1155 E HN 0.392 nan 8.360 nan 0.000 0.458 1156 L N 0.691 121.961 121.223 0.077 0.000 2.017 1156 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 1156 L C 2.495 179.487 176.870 0.203 0.000 1.073 1156 L CA 0.800 55.720 54.840 0.133 0.000 0.745 1156 L CB -0.403 41.676 42.059 0.034 0.000 0.894 1156 L HN 0.045 nan 8.230 nan 0.000 0.432 1157 V N -0.277 119.745 119.914 0.181 0.000 2.392 1157 V HA -0.314 3.803 4.120 -0.004 0.000 0.249 1157 V C 2.416 178.715 176.094 0.342 0.000 1.059 1157 V CA 1.961 64.421 62.300 0.268 0.000 1.051 1157 V CB -0.514 31.405 31.823 0.161 0.000 0.658 1157 V HN 0.491 nan 8.190 nan 0.000 0.455 1158 E N -0.450 119.883 120.200 0.222 0.000 2.006 1158 E HA -0.252 4.096 4.350 -0.004 0.000 0.192 1158 E C 2.294 179.002 176.600 0.179 0.000 0.993 1158 E CA 1.356 57.862 56.400 0.177 0.000 0.808 1158 E CB -0.294 29.480 29.700 0.123 0.000 0.764 1158 E HN 0.762 nan 8.360 nan 0.000 0.449 1159 H N 0.464 119.575 119.070 0.069 0.000 2.289 1159 H HA -0.186 4.368 4.556 -0.004 0.000 0.294 1159 H C 2.360 177.712 175.328 0.040 0.000 1.095 1159 H CA 1.770 57.843 56.048 0.043 0.000 1.256 1159 H CB -0.057 29.730 29.762 0.041 0.000 1.359 1159 H HN 0.174 nan 8.280 nan 0.000 0.487 1160 L N -0.226 121.020 121.223 0.037 0.000 2.083 1160 L HA -0.118 4.219 4.340 -0.004 0.000 0.209 1160 L C 3.047 179.798 176.870 -0.199 0.000 1.083 1160 L CA 0.929 55.747 54.840 -0.037 0.000 0.752 1160 L CB -0.675 41.534 42.059 0.251 0.000 0.899 1160 L HN 0.411 nan 8.230 nan 0.000 0.433 1161 G N -0.009 108.632 108.800 -0.266 0.000 2.440 1161 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 1161 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 1161 G C 1.310 176.000 174.900 -0.349 0.000 1.154 1161 G CA 1.216 45.910 45.100 -0.677 0.000 0.767 1161 G HN 0.468 nan 8.290 nan 0.000 0.552 1162 N N 0.138 118.742 118.700 -0.160 0.000 2.039 1162 N HA -0.036 4.702 4.740 -0.004 0.000 0.193 1162 N C 2.223 177.659 175.510 -0.123 0.000 1.044 1162 N CA 0.855 53.848 53.050 -0.096 0.000 0.847 1162 N CB -0.257 38.232 38.487 0.004 0.000 1.030 1162 N HN 0.196 nan 8.380 nan 0.000 0.422 1163 L N 0.694 121.819 121.223 -0.162 0.000 2.189 1163 L HA -0.184 4.153 4.340 -0.004 0.000 0.214 1163 L C 2.283 179.077 176.870 -0.127 0.000 1.097 1163 L CA 0.580 55.326 54.840 -0.155 0.000 0.764 1163 L CB -0.276 41.644 42.059 -0.231 0.000 0.900 1163 L HN 0.299 nan 8.230 nan 0.000 0.436 1164 L N -0.406 120.711 121.223 -0.177 0.000 2.102 1164 L HA -0.119 4.219 4.340 -0.004 0.000 0.202 1164 L C 2.116 178.895 176.870 -0.151 0.000 1.076 1164 L CA 1.521 56.256 54.840 -0.174 0.000 0.761 1164 L CB -0.472 41.415 42.059 -0.286 0.000 0.921 1164 L HN 0.180 nan 8.230 nan 0.000 0.444 1165 Q N 0.516 120.216 119.800 -0.167 0.000 2.476 1165 Q HA 0.175 4.513 4.340 -0.004 0.000 0.215 1165 Q C 0.136 176.087 176.000 -0.081 0.000 0.966 1165 Q CA 0.310 56.042 55.803 -0.119 0.000 0.976 1165 Q CB -0.267 28.403 28.738 -0.113 0.000 0.988 1165 Q HN 0.591 nan 8.270 nan 0.000 0.526 1166 A N 0.000 122.775 122.820 -0.076 0.000 2.254 1166 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1166 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 1166 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486