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 1msk_1_A DATA FIRST_RESID 901 DATA SEQUENCE TPPVTLEAAR DNDFAFDWQA YTPPVAHRLG VQEVEASIET LRNYIDWTPF DATA SEQUENCE FMTWSLAGKY PRILEDEVVG VEAQRLFKDA NDMLDKLSAE KTLNPRGVVG DATA SEQUENCE LFPANRVGDD IEIYRDETRT HVINVSHHLR QQTEKTGFAN YCLADFVAPK DATA SEQUENCE LSGKADYIGA FAVTGGLEED ALADAFEAQH DDYNKIMVKA LADRLAEAFA DATA SEQUENCE EYLHERVRKV YWGYAPNENL SNEELIRENY QGIRPAPGYP ACPEHTEKAT DATA SEQUENCE IWELLEVEKH TGMKLTESFA MWPGASVSGW YFSHPDSKYY AVAQIQRDQV DATA SEQUENCE EDYARRKGMS VTEVERWLAP NLGYDAD 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 901 T HA 0.000 nan 4.350 nan 0.000 0.228 901 T C 0.000 174.710 174.700 0.017 0.000 1.109 901 T CA 0.000 62.108 62.100 0.014 0.000 1.349 901 T CB 0.000 68.875 68.868 0.012 0.000 0.612 902 P HA 0.284 nan 4.420 nan 0.000 0.267 902 P C -2.189 175.122 177.300 0.018 0.000 1.205 902 P CA -0.907 62.203 63.100 0.016 0.000 0.765 902 P CB -0.139 31.567 31.700 0.011 0.000 0.828 903 P HA 0.021 nan 4.420 nan 0.000 0.271 903 P C -0.678 176.633 177.300 0.018 0.000 1.244 903 P CA 0.007 63.124 63.100 0.027 0.000 0.793 903 P CB 0.567 32.290 31.700 0.038 0.000 0.984 904 V N -3.656 116.267 119.914 0.016 0.000 3.074 904 V HA 0.641 4.741 4.120 -0.033 0.000 0.314 904 V C 0.305 176.404 176.094 0.009 0.000 1.117 904 V CA -0.843 61.462 62.300 0.009 0.000 1.014 904 V CB 0.886 32.711 31.823 0.003 0.000 1.057 904 V HN 0.749 nan 8.190 nan 0.000 0.438 905 T N 0.086 114.642 114.554 0.004 0.000 2.802 905 T HA 0.256 4.586 4.350 -0.033 0.000 0.305 905 T C 0.960 175.664 174.700 0.007 0.000 1.053 905 T CA 0.348 62.450 62.100 0.004 0.000 1.058 905 T CB 0.858 69.725 68.868 -0.000 0.000 0.988 905 T HN 1.001 nan 8.240 nan 0.000 0.539 906 L N 1.015 122.245 121.223 0.011 0.000 2.079 906 L HA -0.023 4.298 4.340 -0.033 0.000 0.210 906 L C 2.377 179.254 176.870 0.011 0.000 1.081 906 L CA 1.836 56.687 54.840 0.017 0.000 0.752 906 L CB -1.290 40.784 42.059 0.024 0.000 0.896 906 L HN 0.835 nan 8.230 nan 0.000 0.433 907 E N -0.085 120.119 120.200 0.007 0.000 2.077 907 E HA -0.136 4.194 4.350 -0.033 0.000 0.193 907 E C 2.201 178.800 176.600 -0.001 0.000 0.989 907 E CA 1.409 57.811 56.400 0.003 0.000 0.800 907 E CB -0.545 29.156 29.700 0.002 0.000 0.746 907 E HN 0.608 nan 8.360 nan 0.000 0.452 908 A N 1.015 123.834 122.820 -0.003 0.000 1.968 908 A HA 0.102 4.402 4.320 -0.033 0.000 0.217 908 A C 2.311 179.888 177.584 -0.012 0.000 1.169 908 A CA 1.297 53.330 52.037 -0.007 0.000 0.638 908 A CB -0.639 18.358 19.000 -0.006 0.000 0.812 908 A HN 0.271 nan 8.150 nan 0.000 0.446 909 A N 0.552 123.367 122.820 -0.009 0.000 1.841 909 A HA -0.194 4.106 4.320 -0.033 0.000 0.216 909 A C 2.187 179.757 177.584 -0.023 0.000 1.199 909 A CA 1.597 53.624 52.037 -0.016 0.000 0.621 909 A CB -0.574 18.425 19.000 -0.003 0.000 0.835 909 A HN 0.524 nan 8.150 nan 0.000 0.445 910 R N -0.501 119.993 120.500 -0.010 0.000 2.200 910 R HA -0.108 4.212 4.340 -0.033 0.000 0.234 910 R C 1.158 177.450 176.300 -0.014 0.000 1.127 910 R CA 1.226 57.320 56.100 -0.009 0.000 0.989 910 R CB -0.309 29.994 30.300 0.004 0.000 0.869 910 R HN 0.484 nan 8.270 nan 0.000 0.459 911 D N 0.108 120.499 120.400 -0.016 0.000 2.277 911 D HA -0.075 4.545 4.640 -0.033 0.000 0.208 911 D C 0.526 176.809 176.300 -0.029 0.000 0.962 911 D CA 0.864 54.854 54.000 -0.017 0.000 0.865 911 D CB -0.068 40.724 40.800 -0.013 0.000 0.939 911 D HN 0.041 nan 8.370 nan 0.000 0.510 912 N N 1.595 120.270 118.700 -0.041 0.000 2.558 912 N HA -0.009 4.711 4.740 -0.033 0.000 0.281 912 N C -0.812 174.641 175.510 -0.096 0.000 1.219 912 N CA -0.360 52.654 53.050 -0.061 0.000 0.942 912 N CB 0.033 38.484 38.487 -0.060 0.000 1.241 912 N HN 0.010 nan 8.380 nan 0.000 0.511 913 D N -0.768 119.589 120.400 -0.072 0.000 2.398 913 D HA -0.040 4.580 4.640 -0.033 0.000 0.247 913 D C 0.014 176.280 176.300 -0.056 0.000 1.227 913 D CA -0.478 53.479 54.000 -0.072 0.000 0.980 913 D CB 0.211 40.997 40.800 -0.023 0.000 1.106 913 D HN 0.037 nan 8.370 nan 0.000 0.493 914 F N 0.540 120.370 119.950 -0.199 0.000 2.571 914 F HA 0.291 4.798 4.527 -0.032 0.000 0.390 914 F C -0.037 175.751 175.800 -0.020 0.000 1.043 914 F CA -0.915 56.999 58.000 -0.142 0.000 1.164 914 F CB -0.322 38.581 39.000 -0.163 0.000 1.049 914 F HN 0.397 nan 8.300 nan 0.000 0.552 915 A N 8.066 130.591 122.820 -0.492 0.000 2.269 915 A HA 0.572 4.872 4.320 -0.033 0.000 0.302 915 A C -1.358 175.847 177.584 -0.631 0.000 1.266 915 A CA -0.327 51.458 52.037 -0.420 0.000 0.894 915 A CB -0.223 18.640 19.000 -0.228 0.000 1.147 915 A HN 0.740 nan 8.150 nan 0.000 0.537 916 F N 1.652 121.172 119.950 -0.716 0.000 2.613 916 F HA 0.465 4.973 4.527 -0.033 0.000 0.310 916 F C -1.058 174.409 175.800 -0.555 0.000 1.085 916 F CA -1.058 56.486 58.000 -0.759 0.000 0.945 916 F CB 2.015 40.368 39.000 -1.078 0.000 1.298 916 F HN 0.468 nan 8.300 nan 0.000 0.455 917 D N 3.647 123.258 120.400 -1.315 0.000 2.468 917 D HA 0.125 4.745 4.640 -0.033 0.000 0.218 917 D C 0.240 176.134 176.300 -0.675 0.000 1.155 917 D CA -0.034 53.513 54.000 -0.755 0.000 0.924 917 D CB 0.155 40.619 40.800 -0.559 0.000 1.029 917 D HN 0.556 nan 8.370 nan 0.000 0.515 918 W N 1.658 122.925 121.300 -0.056 0.000 2.519 918 W HA -0.031 4.608 4.660 -0.034 0.000 0.266 918 W C 2.205 178.818 176.519 0.156 0.000 1.253 918 W CA -0.118 57.347 57.345 0.201 0.000 1.274 918 W CB 0.160 29.760 29.460 0.232 0.000 1.114 918 W HN 0.442 nan 8.180 nan 0.000 0.596 919 Q N 0.219 120.157 119.800 0.230 0.000 2.311 919 Q HA -0.031 4.289 4.340 -0.033 0.000 0.203 919 Q C 1.779 177.848 176.000 0.116 0.000 0.954 919 Q CA 1.264 57.164 55.803 0.162 0.000 0.885 919 Q CB 0.009 28.806 28.738 0.098 0.000 0.963 919 Q HN 0.243 nan 8.270 nan 0.000 0.471 920 A N -0.559 122.299 122.820 0.062 0.000 2.345 920 A HA 0.099 4.399 4.320 -0.033 0.000 0.225 920 A C -0.328 177.334 177.584 0.131 0.000 1.243 920 A CA -0.260 51.799 52.037 0.037 0.000 0.875 920 A CB 0.110 19.073 19.000 -0.061 0.000 0.929 920 A HN 0.343 nan 8.150 nan 0.000 0.502 921 Y N -0.375 119.975 120.300 0.084 0.000 2.462 921 Y HA 0.528 5.058 4.550 -0.033 0.000 0.346 921 Y C -0.732 175.322 175.900 0.258 0.000 0.976 921 Y CA -0.772 57.439 58.100 0.185 0.000 1.044 921 Y CB 1.876 40.542 38.460 0.345 0.000 1.230 921 Y HN -0.068 nan 8.280 nan 0.000 0.455 922 T N 8.103 122.455 114.554 -0.337 0.000 2.893 922 T HA 0.356 4.686 4.350 -0.033 0.000 0.324 922 T C -2.773 171.612 174.700 -0.524 0.000 1.082 922 T CA -1.378 60.592 62.100 -0.216 0.000 0.983 922 T CB 0.852 69.663 68.868 -0.095 0.000 1.005 922 T HN 0.388 nan 8.240 nan 0.000 0.475 923 P HA 0.162 nan 4.420 nan 0.000 0.266 923 P C -2.337 175.005 177.300 0.071 0.000 1.195 923 P CA -1.109 61.983 63.100 -0.013 0.000 0.768 923 P CB -0.229 31.730 31.700 0.433 0.000 0.838 924 P HA 0.002 nan 4.420 nan 0.000 0.271 924 P C -0.498 176.969 177.300 0.278 0.000 1.216 924 P CA 0.203 63.355 63.100 0.087 0.000 0.771 924 P CB 0.407 32.072 31.700 -0.058 0.000 0.864 925 V N 3.225 123.238 119.914 0.166 0.000 2.614 925 V HA 0.216 4.316 4.120 -0.033 0.000 0.291 925 V C 1.092 177.084 176.094 -0.171 0.000 1.049 925 V CA -0.322 61.945 62.300 -0.055 0.000 1.038 925 V CB 0.550 32.399 31.823 0.043 0.000 0.980 925 V HN 0.726 nan 8.190 nan 0.000 0.481 926 A N 3.497 125.874 122.820 -0.740 0.000 2.454 926 A HA 0.223 4.523 4.320 -0.033 0.000 0.260 926 A C 0.881 178.336 177.584 -0.214 0.000 1.106 926 A CA 0.054 51.763 52.037 -0.547 0.000 0.780 926 A CB -0.402 18.037 19.000 -0.934 0.000 1.044 926 A HN 1.058 nan 8.150 nan 0.000 0.498 927 H N 1.794 120.796 119.070 -0.113 0.000 2.395 927 H HA 0.010 4.546 4.556 -0.033 0.000 0.299 927 H C 0.300 175.559 175.328 -0.115 0.000 1.070 927 H CA 0.755 56.745 56.048 -0.095 0.000 1.356 927 H CB 0.243 29.969 29.762 -0.061 0.000 1.401 927 H HN 0.592 nan 8.280 nan 0.000 0.524 928 R N 1.611 122.114 120.500 0.006 0.000 2.312 928 R HA 0.299 4.619 4.340 -0.033 0.000 0.310 928 R C -1.059 175.190 176.300 -0.085 0.000 1.064 928 R CA -0.295 55.790 56.100 -0.026 0.000 0.983 928 R CB 1.341 31.649 30.300 0.013 0.000 1.139 928 R HN 0.079 nan 8.270 nan 0.000 0.536 929 L N 2.026 123.180 121.223 -0.114 0.000 2.395 929 L HA 0.600 4.920 4.340 -0.033 0.000 0.269 929 L C 0.976 177.737 176.870 -0.182 0.000 1.133 929 L CA 0.261 54.996 54.840 -0.174 0.000 0.812 929 L CB 1.255 43.262 42.059 -0.087 0.000 1.125 929 L HN 0.870 nan 8.230 nan 0.000 0.452 930 G N 1.672 110.271 108.800 -0.336 0.000 2.353 930 G HA2 -0.009 3.931 3.960 -0.033 0.000 0.615 930 G HA3 -0.009 3.931 3.960 -0.033 0.000 0.615 930 G C -1.619 173.087 174.900 -0.324 0.000 1.280 930 G CA -0.971 43.969 45.100 -0.267 0.000 1.000 930 G HN 0.401 nan 8.290 nan 0.000 0.516 931 V N 0.698 120.505 119.914 -0.179 0.000 2.435 931 V HA 0.728 4.828 4.120 -0.033 0.000 0.290 931 V C 0.141 176.133 176.094 -0.171 0.000 1.030 931 V CA -0.186 62.017 62.300 -0.162 0.000 0.881 931 V CB 1.524 33.318 31.823 -0.049 0.000 0.983 931 V HN 1.010 nan 8.190 nan 0.000 0.445 932 Q N 3.079 122.758 119.800 -0.203 0.000 2.292 932 Q HA 0.349 4.669 4.340 -0.033 0.000 0.270 932 Q C -0.532 175.337 176.000 -0.218 0.000 1.024 932 Q CA -0.352 55.354 55.803 -0.162 0.000 0.768 932 Q CB 1.705 30.425 28.738 -0.030 0.000 1.250 932 Q HN 0.822 nan 8.270 nan 0.000 0.447 933 E N 2.666 122.720 120.200 -0.243 0.000 2.384 933 E HA 0.392 4.722 4.350 -0.033 0.000 0.266 933 E C -0.733 175.834 176.600 -0.055 0.000 1.012 933 E CA -0.323 55.967 56.400 -0.183 0.000 0.901 933 E CB 0.676 30.296 29.700 -0.134 0.000 0.967 933 E HN 0.504 nan 8.360 nan 0.000 0.435 934 V N 0.499 120.410 119.914 -0.005 0.000 3.102 934 V HA 0.724 4.824 4.120 -0.033 0.000 0.312 934 V C -0.671 175.562 176.094 0.232 0.000 1.135 934 V CA -0.824 61.539 62.300 0.105 0.000 1.022 934 V CB 1.964 33.853 31.823 0.110 0.000 1.056 934 V HN 0.848 nan 8.190 nan 0.000 0.436 935 E N 0.141 120.491 120.200 0.251 0.000 2.433 935 E HA 0.867 5.197 4.350 -0.033 0.000 0.278 935 E C -1.264 175.338 176.600 0.003 0.000 0.976 935 E CA -0.600 55.916 56.400 0.193 0.000 0.793 935 E CB 2.433 32.184 29.700 0.084 0.000 1.311 935 E HN 1.417 nan 8.360 nan 0.000 0.460 936 A N 1.117 123.750 122.820 -0.310 0.000 2.513 936 A HA 0.529 4.829 4.320 -0.033 0.000 0.296 936 A C -0.748 176.584 177.584 -0.421 0.000 1.052 936 A CA -0.664 51.067 52.037 -0.510 0.000 0.714 936 A CB 1.277 19.653 19.000 -1.040 0.000 1.279 936 A HN 0.540 nan 8.150 nan 0.000 0.397 937 S N 1.501 117.019 115.700 -0.304 0.000 2.614 937 S HA 0.488 4.938 4.470 -0.033 0.000 0.265 937 S C 1.099 175.559 174.600 -0.233 0.000 1.303 937 S CA -0.338 57.736 58.200 -0.211 0.000 1.000 937 S CB 0.392 63.501 63.200 -0.151 0.000 0.935 937 S HN 0.580 nan 8.310 nan 0.000 0.551 938 I N 0.746 121.221 120.570 -0.158 0.000 2.286 938 I HA -0.153 3.997 4.170 -0.033 0.000 0.248 938 I C 2.827 178.870 176.117 -0.124 0.000 1.115 938 I CA 1.558 62.777 61.300 -0.135 0.000 1.392 938 I CB -0.351 37.596 38.000 -0.087 0.000 1.065 938 I HN 0.900 nan 8.210 nan 0.000 0.418 939 E N 0.623 120.758 120.200 -0.108 0.000 2.051 939 E HA -0.222 4.108 4.350 -0.033 0.000 0.192 939 E C 2.028 178.568 176.600 -0.100 0.000 0.991 939 E CA 2.005 58.353 56.400 -0.085 0.000 0.799 939 E CB 0.071 29.730 29.700 -0.068 0.000 0.748 939 E HN 0.412 nan 8.360 nan 0.000 0.449 940 T N 1.640 116.098 114.554 -0.160 0.000 2.737 940 T HA -0.093 4.237 4.350 -0.033 0.000 0.265 940 T C 1.959 176.549 174.700 -0.183 0.000 1.038 940 T CA 1.093 63.071 62.100 -0.203 0.000 1.144 940 T CB -0.217 68.422 68.868 -0.381 0.000 0.866 940 T HN 0.159 nan 8.240 nan 0.000 0.434 941 L N 0.612 121.675 121.223 -0.266 0.000 2.187 941 L HA -0.093 4.227 4.340 -0.033 0.000 0.213 941 L C 2.751 179.594 176.870 -0.045 0.000 1.100 941 L CA 1.221 55.948 54.840 -0.188 0.000 0.765 941 L CB -0.562 41.342 42.059 -0.259 0.000 0.904 941 L HN 0.205 nan 8.230 nan 0.000 0.437 942 R N 0.373 120.837 120.500 -0.061 0.000 2.159 942 R HA -0.158 4.162 4.340 -0.033 0.000 0.237 942 R C 1.721 178.023 176.300 0.002 0.000 1.131 942 R CA 1.673 57.752 56.100 -0.034 0.000 0.982 942 R CB -0.563 29.738 30.300 0.001 0.000 0.868 942 R HN 0.570 nan 8.270 nan 0.000 0.453 943 N N -0.668 118.035 118.700 0.005 0.000 2.512 943 N HA -0.114 4.606 4.740 -0.033 0.000 0.183 943 N C 0.369 175.739 175.510 -0.235 0.000 1.073 943 N CA 0.645 53.642 53.050 -0.087 0.000 0.911 943 N CB 0.135 38.529 38.487 -0.155 0.000 0.964 943 N HN 0.257 nan 8.380 nan 0.000 0.447 944 Y N 0.495 120.751 120.300 -0.072 0.000 2.467 944 Y HA 0.353 4.883 4.550 -0.034 0.000 0.250 944 Y C 0.363 176.193 175.900 -0.116 0.000 1.155 944 Y CA -0.634 57.436 58.100 -0.051 0.000 1.249 944 Y CB 0.296 38.748 38.460 -0.014 0.000 1.146 944 Y HN -0.059 nan 8.280 nan 0.000 0.524 945 I N 1.527 122.021 120.570 -0.127 0.000 2.648 945 I HA -0.059 4.091 4.170 -0.033 0.000 0.284 945 I C 0.039 175.907 176.117 -0.415 0.000 1.153 945 I CA 0.302 61.351 61.300 -0.418 0.000 1.426 945 I CB 0.427 37.883 38.000 -0.907 0.000 1.381 945 I HN 0.061 nan 8.210 nan 0.000 0.571 946 D N 5.870 126.062 120.400 -0.345 0.000 2.373 946 D HA 0.126 4.746 4.640 -0.033 0.000 0.227 946 D C 0.209 176.354 176.300 -0.258 0.000 1.091 946 D CA -0.382 53.519 54.000 -0.167 0.000 0.840 946 D CB 0.630 41.413 40.800 -0.028 0.000 1.060 946 D HN 0.351 nan 8.370 nan 0.000 0.502 947 W N 2.200 123.391 121.300 -0.181 0.000 2.584 947 W HA -0.027 4.613 4.660 -0.033 0.000 0.264 947 W C 2.206 178.713 176.519 -0.019 0.000 1.264 947 W CA 0.148 57.340 57.345 -0.256 0.000 1.306 947 W CB 0.013 29.055 29.460 -0.696 0.000 1.110 947 W HN 0.352 nan 8.180 nan 0.000 0.606 948 T N 1.060 115.818 114.554 0.340 0.000 2.665 948 T HA -0.204 4.126 4.350 -0.033 0.000 0.268 948 T C -0.704 174.182 174.700 0.310 0.000 1.035 948 T CA 1.561 63.901 62.100 0.400 0.000 1.151 948 T CB -1.562 67.496 68.868 0.316 0.000 0.862 948 T HN -0.030 nan 8.240 nan 0.000 0.438 949 P HA 0.009 nan 4.420 nan 0.000 0.222 949 P C 1.119 178.528 177.300 0.181 0.000 1.147 949 P CA 0.550 63.744 63.100 0.157 0.000 0.790 949 P CB -0.135 31.622 31.700 0.096 0.000 0.780 950 F N -0.940 119.033 119.950 0.039 0.000 2.163 950 F HA -0.133 4.375 4.527 -0.032 0.000 0.297 950 F C 1.755 177.687 175.800 0.219 0.000 1.094 950 F CA 1.370 59.410 58.000 0.067 0.000 1.290 950 F CB -0.565 38.468 39.000 0.056 0.000 1.017 950 F HN -0.224 nan 8.300 nan 0.000 0.483 951 F N 0.383 120.611 119.950 0.464 0.000 2.186 951 F HA -0.144 4.363 4.527 -0.034 0.000 0.299 951 F C 2.411 178.317 175.800 0.176 0.000 1.090 951 F CA 1.242 59.441 58.000 0.330 0.000 1.307 951 F CB -1.185 38.035 39.000 0.366 0.000 1.019 951 F HN -0.004 nan 8.300 nan 0.000 0.489 952 M N -0.860 118.927 119.600 0.312 0.000 2.279 952 M HA -0.182 4.278 4.480 -0.033 0.000 0.264 952 M C 1.896 178.213 176.300 0.029 0.000 1.062 952 M CA 1.566 56.963 55.300 0.161 0.000 1.099 952 M CB -0.723 31.958 32.600 0.135 0.000 1.394 952 M HN 0.007 nan 8.290 nan 0.000 0.426 953 T N -1.344 113.164 114.554 -0.077 0.000 2.962 953 T HA -0.139 4.191 4.350 -0.033 0.000 0.270 953 T C 0.350 174.690 174.700 -0.601 0.000 1.088 953 T CA 0.981 62.879 62.100 -0.337 0.000 1.127 953 T CB -0.209 68.390 68.868 -0.448 0.000 0.883 953 T HN 0.526 nan 8.240 nan 0.000 0.493 954 W N 1.370 122.601 121.300 -0.115 0.000 3.015 954 W HA 0.382 5.026 4.660 -0.026 0.000 0.429 954 W C 0.568 177.099 176.519 0.020 0.000 0.976 954 W CA -0.567 56.739 57.345 -0.066 0.000 2.086 954 W CB -0.302 29.105 29.460 -0.087 0.000 1.125 954 W HN -0.037 nan 8.180 nan 0.000 0.721 955 S N 1.009 116.766 115.700 0.096 0.000 3.521 955 S HA -0.227 4.223 4.470 -0.033 0.000 0.362 955 S C -0.131 174.548 174.600 0.131 0.000 1.044 955 S CA 0.625 58.880 58.200 0.093 0.000 1.091 955 S CB -2.013 61.228 63.200 0.069 0.000 0.908 955 S HN 0.262 nan 8.310 nan 0.000 0.473 956 L N 0.204 121.535 121.223 0.179 0.000 2.346 956 L HA 0.804 5.124 4.340 -0.033 0.000 0.276 956 L C 0.278 177.234 176.870 0.143 0.000 1.006 956 L CA -0.660 54.270 54.840 0.150 0.000 0.817 956 L CB 1.787 43.945 42.059 0.164 0.000 1.272 956 L HN 0.293 nan 8.230 nan 0.000 0.421 957 A N 2.044 124.917 122.820 0.087 0.000 2.317 957 A HA 0.935 5.235 4.320 -0.033 0.000 0.327 957 A C 0.095 177.715 177.584 0.059 0.000 1.178 957 A CA -0.018 52.070 52.037 0.084 0.000 0.817 957 A CB 1.349 20.386 19.000 0.061 0.000 1.189 957 A HN 0.909 nan 8.150 nan 0.000 0.489 958 G N 0.895 109.748 108.800 0.088 0.000 2.316 958 G HA2 0.268 4.208 3.960 -0.033 0.000 0.468 958 G HA3 0.268 4.208 3.960 -0.033 0.000 0.468 958 G C -1.233 173.752 174.900 0.143 0.000 1.523 958 G CA -0.999 44.139 45.100 0.065 0.000 0.972 958 G HN 0.744 nan 8.290 nan 0.000 0.667 959 K N 0.347 120.826 120.400 0.131 0.000 2.185 959 K HA 0.468 4.768 4.320 -0.033 0.000 0.269 959 K C -0.378 176.362 176.600 0.233 0.000 0.987 959 K CA -0.819 55.594 56.287 0.211 0.000 0.865 959 K CB 1.265 33.858 32.500 0.155 0.000 1.090 959 K HN 0.577 nan 8.250 nan 0.000 0.450 960 Y N 5.880 126.341 120.300 0.269 0.000 2.610 960 Y HA 0.001 4.531 4.550 -0.033 0.000 0.332 960 Y C -1.494 174.486 175.900 0.134 0.000 1.201 960 Y CA -0.817 57.436 58.100 0.255 0.000 1.465 960 Y CB 0.869 39.592 38.460 0.438 0.000 1.283 960 Y HN 0.563 nan 8.280 nan 0.000 0.563 961 P HA 0.007 nan 4.420 nan 0.000 0.239 961 P C 1.118 178.146 177.300 -0.453 0.000 1.188 961 P CA 0.674 63.213 63.100 -0.935 0.000 0.794 961 P CB 0.246 31.449 31.700 -0.828 0.000 0.937 962 R N 0.181 120.539 120.500 -0.236 0.000 2.174 962 R HA -0.141 4.179 4.340 -0.033 0.000 0.253 962 R C 2.267 178.459 176.300 -0.180 0.000 1.165 962 R CA 1.135 57.137 56.100 -0.163 0.000 0.984 962 R CB -0.842 29.408 30.300 -0.084 0.000 0.873 962 R HN 0.223 nan 8.270 nan 0.000 0.456 963 I N 1.013 121.466 120.570 -0.196 0.000 2.335 963 I HA -0.287 3.863 4.170 -0.033 0.000 0.251 963 I C 1.603 177.525 176.117 -0.325 0.000 1.129 963 I CA 1.234 62.383 61.300 -0.251 0.000 1.402 963 I CB 0.065 37.866 38.000 -0.332 0.000 1.069 963 I HN 0.240 nan 8.210 nan 0.000 0.424 964 L N -0.007 120.998 121.223 -0.364 0.000 2.362 964 L HA -0.143 4.177 4.340 -0.033 0.000 0.219 964 L C 1.814 178.554 176.870 -0.216 0.000 1.134 964 L CA 0.718 55.364 54.840 -0.325 0.000 0.807 964 L CB -0.402 41.423 42.059 -0.389 0.000 0.927 964 L HN 0.159 nan 8.230 nan 0.000 0.447 965 E N -0.721 119.364 120.200 -0.193 0.000 2.481 965 E HA -0.003 4.327 4.350 -0.033 0.000 0.198 965 E C 0.055 176.591 176.600 -0.106 0.000 1.027 965 E CA -0.135 56.184 56.400 -0.135 0.000 0.900 965 E CB 0.156 29.780 29.700 -0.126 0.000 0.993 965 E HN 0.122 nan 8.360 nan 0.000 0.482 966 D N 0.711 121.042 120.400 -0.116 0.000 2.417 966 D HA -0.029 4.591 4.640 -0.033 0.000 0.250 966 D C 0.288 176.546 176.300 -0.071 0.000 1.166 966 D CA 0.326 54.274 54.000 -0.086 0.000 0.881 966 D CB 0.876 41.621 40.800 -0.091 0.000 1.164 966 D HN 0.041 nan 8.370 nan 0.000 0.467 967 E N 1.762 121.931 120.200 -0.053 0.000 2.515 967 E HA -0.055 4.275 4.350 -0.033 0.000 0.201 967 E C 1.129 177.708 176.600 -0.035 0.000 1.071 967 E CA 0.274 56.649 56.400 -0.042 0.000 0.880 967 E CB 0.448 30.128 29.700 -0.034 0.000 0.828 967 E HN 0.348 nan 8.360 nan 0.000 0.540 968 V N -1.445 118.446 119.914 -0.037 0.000 3.029 968 V HA 0.009 4.109 4.120 -0.033 0.000 0.230 968 V C 1.481 177.557 176.094 -0.031 0.000 1.254 968 V CA 0.199 62.483 62.300 -0.028 0.000 1.276 968 V CB 0.601 32.412 31.823 -0.020 0.000 1.080 968 V HN 0.088 nan 8.190 nan 0.000 0.495 969 V N 1.203 121.091 119.914 -0.042 0.000 3.660 969 V HA 0.307 4.407 4.120 -0.033 0.000 0.276 969 V C 2.157 178.202 176.094 -0.082 0.000 1.317 969 V CA 1.377 63.649 62.300 -0.047 0.000 1.097 969 V CB 0.141 31.941 31.823 -0.038 0.000 0.863 969 V HN 0.495 nan 8.190 nan 0.000 0.438 970 G N 0.508 109.251 108.800 -0.094 0.000 2.513 970 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.219 970 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.219 970 G C 1.545 176.386 174.900 -0.098 0.000 1.160 970 G CA 1.627 46.654 45.100 -0.121 0.000 0.767 970 G HN 0.438 nan 8.290 nan 0.000 0.571 971 V N 0.601 120.477 119.914 -0.063 0.000 2.407 971 V HA -0.145 3.955 4.120 -0.033 0.000 0.248 971 V C 2.536 178.613 176.094 -0.029 0.000 1.055 971 V CA 2.169 64.444 62.300 -0.042 0.000 1.049 971 V CB -0.342 31.462 31.823 -0.032 0.000 0.662 971 V HN 0.567 nan 8.190 nan 0.000 0.455 972 E N 0.233 120.416 120.200 -0.028 0.000 2.107 972 E HA -0.166 4.164 4.350 -0.033 0.000 0.191 972 E C 2.274 178.878 176.600 0.008 0.000 0.982 972 E CA 1.116 57.513 56.400 -0.007 0.000 0.809 972 E CB -0.126 29.578 29.700 0.007 0.000 0.756 972 E HN 0.559 nan 8.360 nan 0.000 0.459 973 A N 1.114 123.906 122.820 -0.046 0.000 1.858 973 A HA -0.254 4.046 4.320 -0.033 0.000 0.216 973 A C 2.085 179.711 177.584 0.069 0.000 1.190 973 A CA 1.671 53.651 52.037 -0.095 0.000 0.617 973 A CB -0.635 18.109 19.000 -0.427 0.000 0.827 973 A HN 0.310 nan 8.150 nan 0.000 0.443 974 Q N -1.303 118.499 119.800 0.003 0.000 2.135 974 Q HA -0.246 4.074 4.340 -0.033 0.000 0.204 974 Q C 2.361 178.440 176.000 0.133 0.000 0.981 974 Q CA 1.747 57.594 55.803 0.073 0.000 0.856 974 Q CB -0.185 28.555 28.738 0.003 0.000 0.902 974 Q HN 0.546 nan 8.270 nan 0.000 0.425 975 R N 1.008 121.556 120.500 0.080 0.000 2.073 975 R HA -0.096 4.224 4.340 -0.033 0.000 0.234 975 R C 1.942 178.302 176.300 0.101 0.000 1.134 975 R CA 1.371 57.510 56.100 0.063 0.000 0.952 975 R CB -0.680 29.630 30.300 0.018 0.000 0.850 975 R HN 0.238 nan 8.270 nan 0.000 0.433 976 L N -0.571 120.732 121.223 0.133 0.000 1.989 976 L HA -0.162 4.158 4.340 -0.033 0.000 0.211 976 L C 2.278 179.319 176.870 0.284 0.000 1.071 976 L CA 1.621 56.548 54.840 0.145 0.000 0.749 976 L CB -0.564 41.574 42.059 0.131 0.000 0.890 976 L HN 0.182 nan 8.230 nan 0.000 0.431 977 F N 0.859 120.931 119.950 0.204 0.000 2.161 977 F HA -0.261 4.245 4.527 -0.034 0.000 0.300 977 F C 2.357 178.068 175.800 -0.149 0.000 1.089 977 F CA 1.586 59.559 58.000 -0.046 0.000 1.282 977 F CB -0.054 38.987 39.000 0.069 0.000 1.010 977 F HN -0.108 nan 8.300 nan 0.000 0.485 978 K N 0.453 120.867 120.400 0.023 0.000 2.062 978 K HA -0.103 4.197 4.320 -0.033 0.000 0.205 978 K C 1.802 178.345 176.600 -0.095 0.000 1.051 978 K CA 1.515 57.765 56.287 -0.062 0.000 0.941 978 K CB -0.943 31.571 32.500 0.022 0.000 0.719 978 K HN 0.265 nan 8.250 nan 0.000 0.440 979 D N 0.405 120.788 120.400 -0.029 0.000 2.178 979 D HA -0.055 4.565 4.640 -0.033 0.000 0.202 979 D C 1.709 177.970 176.300 -0.064 0.000 0.974 979 D CA 1.146 55.139 54.000 -0.010 0.000 0.841 979 D CB 0.007 40.854 40.800 0.077 0.000 0.953 979 D HN 0.125 nan 8.370 nan 0.000 0.478 980 A N 1.664 124.406 122.820 -0.130 0.000 1.845 980 A HA -0.209 4.091 4.320 -0.033 0.000 0.215 980 A C 2.037 179.481 177.584 -0.232 0.000 1.195 980 A CA 1.358 53.273 52.037 -0.203 0.000 0.616 980 A CB -0.608 18.042 19.000 -0.584 0.000 0.832 980 A HN 0.139 nan 8.150 nan 0.000 0.443 981 N N 0.308 118.758 118.700 -0.416 0.000 2.166 981 N HA -0.141 4.579 4.740 -0.033 0.000 0.186 981 N C 1.054 176.468 175.510 -0.160 0.000 1.019 981 N CA 1.592 54.446 53.050 -0.328 0.000 0.856 981 N CB -0.408 37.778 38.487 -0.501 0.000 0.993 981 N HN 0.461 nan 8.380 nan 0.000 0.426 982 D N 0.838 121.166 120.400 -0.120 0.000 2.144 982 D HA -0.105 4.515 4.640 -0.033 0.000 0.200 982 D C 1.937 178.221 176.300 -0.027 0.000 0.978 982 D CA 0.449 54.415 54.000 -0.056 0.000 0.833 982 D CB -0.165 40.616 40.800 -0.032 0.000 0.961 982 D HN 0.268 nan 8.370 nan 0.000 0.470 983 M N 0.250 119.836 119.600 -0.023 0.000 2.117 983 M HA -0.129 4.331 4.480 -0.033 0.000 0.262 983 M C 2.033 178.338 176.300 0.008 0.000 1.065 983 M CA 1.108 56.414 55.300 0.011 0.000 1.114 983 M CB 0.034 32.644 32.600 0.016 0.000 1.361 983 M HN -0.038 nan 8.290 nan 0.000 0.408 984 L N 0.020 121.233 121.223 -0.018 0.000 2.012 984 L HA -0.291 4.029 4.340 -0.033 0.000 0.210 984 L C 2.043 178.901 176.870 -0.020 0.000 1.073 984 L CA 1.404 56.232 54.840 -0.020 0.000 0.748 984 L CB -0.992 41.048 42.059 -0.031 0.000 0.891 984 L HN 0.311 nan 8.230 nan 0.000 0.431 985 D N -0.051 120.333 120.400 -0.026 0.000 2.133 985 D HA -0.237 4.383 4.640 -0.033 0.000 0.195 985 D C 2.103 178.399 176.300 -0.006 0.000 0.997 985 D CA 1.361 55.349 54.000 -0.020 0.000 0.840 985 D CB -0.058 40.728 40.800 -0.023 0.000 0.947 985 D HN 0.232 nan 8.370 nan 0.000 0.452 986 K N 0.206 120.610 120.400 0.007 0.000 2.057 986 K HA -0.044 4.256 4.320 -0.033 0.000 0.206 986 K C 2.263 178.878 176.600 0.024 0.000 1.050 986 K CA 0.594 56.895 56.287 0.022 0.000 0.935 986 K CB -0.071 32.455 32.500 0.042 0.000 0.715 986 K HN 0.071 nan 8.250 nan 0.000 0.439 987 L N 0.204 121.442 121.223 0.026 0.000 2.093 987 L HA -0.124 4.196 4.340 -0.033 0.000 0.208 987 L C 2.587 179.459 176.870 0.002 0.000 1.085 987 L CA 0.908 55.762 54.840 0.023 0.000 0.755 987 L CB -0.432 41.642 42.059 0.026 0.000 0.904 987 L HN 0.214 nan 8.230 nan 0.000 0.435 988 S N -0.254 115.441 115.700 -0.008 0.000 2.348 988 S HA -0.192 4.258 4.470 -0.033 0.000 0.221 988 S C 2.157 176.749 174.600 -0.014 0.000 1.033 988 S CA 1.396 59.584 58.200 -0.020 0.000 1.010 988 S CB -0.114 63.070 63.200 -0.027 0.000 0.891 988 S HN 0.450 nan 8.310 nan 0.000 0.442 989 A N 1.121 123.937 122.820 -0.007 0.000 1.873 989 A HA -0.053 4.247 4.320 -0.033 0.000 0.215 989 A C 1.852 179.436 177.584 0.000 0.000 1.186 989 A CA 1.501 53.536 52.037 -0.004 0.000 0.616 989 A CB -0.560 18.441 19.000 0.000 0.000 0.823 989 A HN 0.697 nan 8.150 nan 0.000 0.442 990 E N -0.238 119.966 120.200 0.006 0.000 2.502 990 E HA 0.001 4.331 4.350 -0.033 0.000 0.194 990 E C -0.444 176.159 176.600 0.006 0.000 1.062 990 E CA -0.065 56.340 56.400 0.008 0.000 0.867 990 E CB 0.086 29.795 29.700 0.015 0.000 0.888 990 E HN 0.263 nan 8.360 nan 0.000 0.510 991 K N 0.592 120.993 120.400 0.001 0.000 3.148 991 K HA -0.170 4.130 4.320 -0.033 0.000 0.267 991 K C 0.665 177.268 176.600 0.005 0.000 0.996 991 K CA 1.222 57.508 56.287 -0.001 0.000 0.737 991 K CB -2.598 29.900 32.500 -0.002 0.000 1.308 991 K HN 0.398 nan 8.250 nan 0.000 0.470 992 T N -2.789 111.771 114.554 0.010 0.000 3.057 992 T HA 0.182 4.512 4.350 -0.033 0.000 0.254 992 T C 0.726 175.437 174.700 0.019 0.000 1.094 992 T CA -0.167 61.943 62.100 0.016 0.000 1.088 992 T CB 0.303 69.184 68.868 0.021 0.000 0.934 992 T HN 0.179 nan 8.240 nan 0.000 0.497 993 L N 2.126 123.358 121.223 0.014 0.000 2.372 993 L HA 0.577 4.897 4.340 -0.033 0.000 0.274 993 L C -1.964 174.906 176.870 -0.001 0.000 0.988 993 L CA -0.869 53.978 54.840 0.012 0.000 0.833 993 L CB 1.576 43.645 42.059 0.017 0.000 1.236 993 L HN -0.027 nan 8.230 nan 0.000 0.410 994 N N 6.053 124.755 118.700 0.003 0.000 2.569 994 N HA 0.503 5.223 4.740 -0.033 0.000 0.254 994 N C -2.694 172.829 175.510 0.021 0.000 1.004 994 N CA -1.342 51.709 53.050 0.002 0.000 0.904 994 N CB 1.449 39.942 38.487 0.011 0.000 1.165 994 N HN 0.369 nan 8.380 nan 0.000 0.513 995 P HA 0.119 nan 4.420 nan 0.000 0.268 995 P C -0.619 176.816 177.300 0.225 0.000 1.204 995 P CA 0.106 63.277 63.100 0.119 0.000 0.768 995 P CB 0.751 32.448 31.700 -0.006 0.000 0.842 996 R N 1.512 122.200 120.500 0.313 0.000 2.771 996 R HA 0.839 5.159 4.340 -0.033 0.000 0.274 996 R C -0.309 176.059 176.300 0.114 0.000 0.987 996 R CA -0.826 55.417 56.100 0.238 0.000 0.908 996 R CB 2.676 33.028 30.300 0.088 0.000 1.213 996 R HN 0.656 nan 8.270 nan 0.000 0.468 997 G N 0.112 108.913 108.800 0.002 0.000 2.608 997 G HA2 0.543 4.483 3.960 -0.033 0.000 0.291 997 G HA3 0.543 4.483 3.960 -0.033 0.000 0.291 997 G C -1.994 172.796 174.900 -0.182 0.000 1.425 997 G CA -0.425 44.512 45.100 -0.271 0.000 0.787 997 G HN 0.406 nan 8.290 nan 0.000 0.484 998 V N -0.813 118.961 119.914 -0.234 0.000 2.932 998 V HA 0.838 4.938 4.120 -0.033 0.000 0.307 998 V C -1.363 174.614 176.094 -0.194 0.000 1.147 998 V CA -0.631 61.539 62.300 -0.217 0.000 0.951 998 V CB 1.798 33.490 31.823 -0.218 0.000 1.031 998 V HN 1.313 nan 8.190 nan 0.000 0.426 999 V N 4.911 124.702 119.914 -0.204 0.000 3.007 999 V HA 1.057 5.157 4.120 -0.033 0.000 0.311 999 V C -0.022 175.967 176.094 -0.176 0.000 1.120 999 V CA 0.529 62.734 62.300 -0.158 0.000 0.980 999 V CB 2.130 33.776 31.823 -0.295 0.000 1.033 999 V HN 1.455 nan 8.190 nan 0.000 0.429 1000 G N 4.296 113.035 108.800 -0.101 0.000 2.718 1000 G HA2 0.701 4.641 3.960 -0.033 0.000 0.295 1000 G HA3 0.701 4.641 3.960 -0.033 0.000 0.295 1000 G C -2.203 172.467 174.900 -0.384 0.000 1.421 1000 G CA -0.627 44.312 45.100 -0.267 0.000 0.902 1000 G HN 0.800 nan 8.290 nan 0.000 0.501 1001 L N 0.270 121.038 121.223 -0.758 0.000 2.401 1001 L HA 0.739 5.059 4.340 -0.033 0.000 0.266 1001 L C -1.231 175.113 176.870 -0.878 0.000 0.991 1001 L CA -0.752 53.722 54.840 -0.609 0.000 0.818 1001 L CB 2.263 44.027 42.059 -0.491 0.000 1.321 1001 L HN 0.489 nan 8.230 nan 0.000 0.413 1002 F N 2.033 121.953 119.950 -0.049 0.000 2.613 1002 F HA 0.544 5.051 4.527 -0.033 0.000 0.310 1002 F C -2.329 173.526 175.800 0.092 0.000 1.085 1002 F CA -2.186 55.836 58.000 0.035 0.000 0.945 1002 F CB 1.731 40.733 39.000 0.003 0.000 1.298 1002 F HN 0.192 nan 8.300 nan 0.000 0.455 1003 P HA 0.456 nan 4.420 nan 0.000 0.275 1003 P C -1.250 176.092 177.300 0.071 0.000 1.227 1003 P CA -0.049 63.070 63.100 0.031 0.000 0.781 1003 P CB 1.450 33.211 31.700 0.102 0.000 0.906 1004 A N 2.884 125.676 122.820 -0.046 0.000 2.606 1004 A HA 0.710 5.010 4.320 -0.033 0.000 0.293 1004 A C -1.285 176.308 177.584 0.014 0.000 1.082 1004 A CA -0.613 51.397 52.037 -0.044 0.000 0.685 1004 A CB 1.179 20.130 19.000 -0.081 0.000 1.284 1004 A HN 0.582 nan 8.150 nan 0.000 0.408 1005 N N -0.394 118.314 118.700 0.012 0.000 2.405 1005 N HA 0.461 5.181 4.740 -0.033 0.000 0.274 1005 N C -0.884 174.593 175.510 -0.055 0.000 1.170 1005 N CA -0.781 52.274 53.050 0.008 0.000 0.848 1005 N CB 1.981 40.531 38.487 0.104 0.000 1.629 1005 N HN 0.720 nan 8.380 nan 0.000 0.481 1006 R N 1.586 122.032 120.500 -0.089 0.000 2.340 1006 R HA 0.478 4.798 4.340 -0.033 0.000 0.300 1006 R C -1.402 174.858 176.300 -0.067 0.000 1.069 1006 R CA -0.109 55.941 56.100 -0.082 0.000 0.984 1006 R CB 0.459 30.694 30.300 -0.108 0.000 1.003 1006 R HN 0.311 nan 8.270 nan 0.000 0.459 1007 V N 5.676 125.560 119.914 -0.050 0.000 2.398 1007 V HA 0.408 4.508 4.120 -0.033 0.000 0.282 1007 V C 0.739 176.822 176.094 -0.018 0.000 1.014 1007 V CA 0.270 62.551 62.300 -0.032 0.000 0.838 1007 V CB 0.697 32.505 31.823 -0.025 0.000 1.018 1007 V HN 1.208 nan 8.190 nan 0.000 0.432 1008 G N 4.993 113.787 108.800 -0.010 0.000 2.527 1008 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.268 1008 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.268 1008 G C 0.185 175.097 174.900 0.020 0.000 1.175 1008 G CA 0.485 45.590 45.100 0.008 0.000 0.962 1008 G HN 0.581 nan 8.290 nan 0.000 0.560 1009 D N 2.175 122.604 120.400 0.049 0.000 2.325 1009 D HA 0.289 4.909 4.640 -0.033 0.000 0.225 1009 D C 0.249 176.619 176.300 0.116 0.000 1.096 1009 D CA 0.543 54.594 54.000 0.085 0.000 0.844 1009 D CB 0.125 40.996 40.800 0.119 0.000 0.925 1009 D HN 0.366 nan 8.370 nan 0.000 0.513 1010 D N -0.223 120.210 120.400 0.055 0.000 2.414 1010 D HA 0.428 5.048 4.640 -0.033 0.000 0.241 1010 D C 0.132 176.402 176.300 -0.050 0.000 1.008 1010 D CA -0.545 53.455 54.000 0.000 0.000 1.001 1010 D CB 2.134 42.887 40.800 -0.079 0.000 1.277 1010 D HN -0.124 nan 8.370 nan 0.000 0.538 1011 I N 1.023 121.512 120.570 -0.134 0.000 2.411 1011 I HA 0.142 4.292 4.170 -0.033 0.000 0.284 1011 I C 0.106 176.046 176.117 -0.296 0.000 1.012 1011 I CA -0.557 60.643 61.300 -0.167 0.000 1.119 1011 I CB 1.474 39.394 38.000 -0.134 0.000 1.261 1011 I HN 0.007 nan 8.210 nan 0.000 0.448 1012 E N 6.637 126.647 120.200 -0.316 0.000 2.338 1012 E HA 0.440 4.770 4.350 -0.033 0.000 0.272 1012 E C -0.762 175.414 176.600 -0.706 0.000 1.029 1012 E CA -0.290 55.807 56.400 -0.504 0.000 0.872 1012 E CB 1.845 31.243 29.700 -0.502 0.000 1.015 1012 E HN 0.437 nan 8.360 nan 0.000 0.417 1013 I N 3.421 123.574 120.570 -0.695 0.000 2.389 1013 I HA 0.226 4.376 4.170 -0.033 0.000 0.288 1013 I C -0.865 174.904 176.117 -0.580 0.000 0.999 1013 I CA -0.753 60.215 61.300 -0.553 0.000 1.129 1013 I CB 0.642 38.397 38.000 -0.409 0.000 1.288 1013 I HN 0.392 nan 8.210 nan 0.000 0.444 1014 Y N 4.215 124.479 120.300 -0.060 0.000 2.376 1014 Y HA 0.381 4.911 4.550 -0.032 0.000 0.325 1014 Y C 1.374 177.302 175.900 0.047 0.000 1.199 1014 Y CA -0.785 57.297 58.100 -0.031 0.000 1.206 1014 Y CB 0.944 39.391 38.460 -0.022 0.000 1.229 1014 Y HN 0.464 nan 8.280 nan 0.000 0.480 1015 R N 0.396 121.041 120.500 0.242 0.000 2.120 1015 R HA -0.100 4.220 4.340 -0.033 0.000 0.234 1015 R C -0.700 175.730 176.300 0.216 0.000 1.123 1015 R CA 1.979 58.221 56.100 0.236 0.000 0.975 1015 R CB -0.003 30.482 30.300 0.309 0.000 0.866 1015 R HN 1.004 nan 8.270 nan 0.000 0.446 1016 D N -3.359 117.163 120.400 0.204 0.000 2.851 1016 D HA 0.018 4.638 4.640 -0.033 0.000 0.339 1016 D C -0.129 176.237 176.300 0.110 0.000 1.347 1016 D CA -0.721 53.368 54.000 0.149 0.000 0.888 1016 D CB 0.057 40.922 40.800 0.108 0.000 1.431 1016 D HN -0.258 nan 8.370 nan 0.000 0.509 1017 E N -0.580 119.669 120.200 0.082 0.000 2.409 1017 E HA -0.072 4.258 4.350 -0.033 0.000 0.198 1017 E C 1.602 178.190 176.600 -0.020 0.000 1.024 1017 E CA 1.572 57.998 56.400 0.045 0.000 0.861 1017 E CB -0.363 29.384 29.700 0.078 0.000 0.788 1017 E HN 0.685 nan 8.360 nan 0.000 0.521 1018 T N -1.453 113.091 114.554 -0.017 0.000 2.995 1018 T HA -0.090 4.240 4.350 -0.033 0.000 0.269 1018 T C 0.941 175.557 174.700 -0.140 0.000 1.091 1018 T CA 0.197 62.267 62.100 -0.050 0.000 1.128 1018 T CB -0.189 68.668 68.868 -0.019 0.000 0.891 1018 T HN 0.137 nan 8.240 nan 0.000 0.492 1019 R N 0.879 121.260 120.500 -0.199 0.000 3.333 1019 R HA -0.142 4.178 4.340 -0.033 0.000 0.256 1019 R C 0.745 176.774 176.300 -0.452 0.000 1.010 1019 R CA 0.882 56.630 56.100 -0.587 0.000 0.680 1019 R CB -2.806 26.991 30.300 -0.838 0.000 1.102 1019 R HN 0.794 nan 8.270 nan 0.000 0.440 1020 T N -5.256 109.227 114.554 -0.119 0.000 2.985 1020 T HA 0.052 4.382 4.350 -0.033 0.000 0.254 1020 T C 0.209 174.994 174.700 0.141 0.000 1.021 1020 T CA 0.096 62.191 62.100 -0.008 0.000 0.957 1020 T CB 0.300 69.174 68.868 0.009 0.000 1.047 1020 T HN 0.465 nan 8.240 nan 0.000 0.511 1021 H N 0.881 120.019 119.070 0.113 0.000 2.823 1021 H HA 0.621 5.157 4.556 -0.033 0.000 0.332 1021 H C -1.360 174.087 175.328 0.199 0.000 0.980 1021 H CA -0.746 55.378 56.048 0.126 0.000 1.286 1021 H CB 1.426 31.234 29.762 0.076 0.000 1.541 1021 H HN 0.007 nan 8.280 nan 0.000 0.521 1022 V N 8.314 128.037 119.914 -0.318 0.000 2.427 1022 V HA 0.030 4.130 4.120 -0.033 0.000 0.268 1022 V C 1.693 177.467 176.094 -0.533 0.000 1.046 1022 V CA 0.292 62.388 62.300 -0.339 0.000 0.970 1022 V CB 0.160 31.827 31.823 -0.260 0.000 1.001 1022 V HN 0.867 nan 8.190 nan 0.000 0.476 1023 I N 1.637 121.995 120.570 -0.352 0.000 3.228 1023 I HA 0.344 4.495 4.170 -0.033 0.000 0.279 1023 I C 0.769 176.763 176.117 -0.204 0.000 1.221 1023 I CA 0.673 61.834 61.300 -0.232 0.000 1.458 1023 I CB 0.147 38.100 38.000 -0.078 0.000 1.105 1023 I HN 0.557 nan 8.210 nan 0.000 0.445 1024 N N -0.149 118.395 118.700 -0.261 0.000 3.127 1024 N HA 0.443 5.163 4.740 -0.033 0.000 0.239 1024 N C -1.765 173.563 175.510 -0.303 0.000 1.407 1024 N CA -0.305 52.606 53.050 -0.231 0.000 0.891 1024 N CB 3.182 41.546 38.487 -0.206 0.000 1.447 1024 N HN -0.130 nan 8.380 nan 0.000 0.507 1025 V N 0.755 120.481 119.914 -0.312 0.000 2.656 1025 V HA 0.482 4.582 4.120 -0.033 0.000 0.307 1025 V C -0.113 175.651 176.094 -0.550 0.000 1.051 1025 V CA -0.729 61.289 62.300 -0.470 0.000 0.893 1025 V CB 1.681 33.147 31.823 -0.595 0.000 0.999 1025 V HN 0.673 nan 8.190 nan 0.000 0.426 1026 S N 3.292 118.668 115.700 -0.540 0.000 2.423 1026 S HA 0.470 4.920 4.470 -0.033 0.000 0.317 1026 S C -0.406 173.842 174.600 -0.587 0.000 1.065 1026 S CA -0.480 57.394 58.200 -0.543 0.000 1.111 1026 S CB -0.258 62.489 63.200 -0.754 0.000 0.968 1026 S HN 0.788 nan 8.310 nan 0.000 0.474 1027 H N 3.986 122.837 119.070 -0.365 0.000 2.610 1027 H HA 0.474 5.010 4.556 -0.033 0.000 0.336 1027 H C 0.321 175.384 175.328 -0.442 0.000 1.087 1027 H CA -0.111 55.767 56.048 -0.283 0.000 1.405 1027 H CB 0.560 30.182 29.762 -0.234 0.000 1.460 1027 H HN 0.591 nan 8.280 nan 0.000 0.538 1028 H N 1.422 120.651 119.070 0.265 0.000 2.894 1028 H HA 0.374 4.909 4.556 -0.034 0.000 0.368 1028 H C -0.532 174.922 175.328 0.209 0.000 1.181 1028 H CA -0.723 55.444 56.048 0.199 0.000 1.146 1028 H CB 1.748 31.560 29.762 0.083 0.000 1.839 1028 H HN 0.367 nan 8.280 nan 0.000 0.557 1029 L N 0.906 122.280 121.223 0.251 0.000 2.334 1029 L HA 0.546 4.866 4.340 -0.033 0.000 0.270 1029 L C 0.356 177.316 176.870 0.151 0.000 1.018 1029 L CA -0.774 54.142 54.840 0.127 0.000 0.811 1029 L CB 1.816 43.880 42.059 0.009 0.000 1.271 1029 L HN 0.278 nan 8.230 nan 0.000 0.443 1030 R N 1.056 121.617 120.500 0.102 0.000 2.562 1030 R HA 0.329 4.649 4.340 -0.033 0.000 0.298 1030 R C -0.860 175.476 176.300 0.061 0.000 0.961 1030 R CA -0.646 55.498 56.100 0.073 0.000 0.881 1030 R CB 1.421 31.745 30.300 0.041 0.000 1.159 1030 R HN 0.586 nan 8.270 nan 0.000 0.450 1031 Q N 2.169 121.996 119.800 0.046 0.000 2.304 1031 Q HA -0.136 4.184 4.340 -0.033 0.000 0.301 1031 Q C -0.114 175.903 176.000 0.029 0.000 1.063 1031 Q CA 0.894 56.726 55.803 0.048 0.000 0.947 1031 Q CB 0.756 29.504 28.738 0.016 0.000 1.201 1031 Q HN 0.521 nan 8.270 nan 0.000 0.389 1032 Q N 1.466 121.290 119.800 0.041 0.000 2.182 1032 Q HA 0.111 4.431 4.340 -0.033 0.000 0.305 1032 Q C -0.964 175.055 176.000 0.031 0.000 0.880 1032 Q CA -0.142 55.681 55.803 0.034 0.000 1.131 1032 Q CB 0.721 29.486 28.738 0.045 0.000 1.237 1032 Q HN 0.726 nan 8.270 nan 0.000 0.447 1033 T N -3.599 110.971 114.554 0.027 0.000 2.942 1033 T HA 0.353 4.683 4.350 -0.033 0.000 0.289 1033 T C -0.244 174.463 174.700 0.012 0.000 1.044 1033 T CA -0.930 61.184 62.100 0.023 0.000 1.023 1033 T CB 1.821 70.708 68.868 0.031 0.000 1.123 1033 T HN 0.215 nan 8.240 nan 0.000 0.512 1034 E N 1.392 121.597 120.200 0.008 0.000 2.415 1034 E HA 0.075 4.405 4.350 -0.033 0.000 0.260 1034 E C -0.522 176.077 176.600 -0.001 0.000 1.016 1034 E CA -0.304 56.096 56.400 0.001 0.000 0.924 1034 E CB 0.334 30.034 29.700 -0.001 0.000 0.961 1034 E HN 0.280 nan 8.360 nan 0.000 0.459 1035 K N 3.261 123.658 120.400 -0.005 0.000 2.182 1035 K HA 0.234 4.534 4.320 -0.033 0.000 0.262 1035 K C -0.577 176.021 176.600 -0.004 0.000 0.957 1035 K CA -0.654 55.634 56.287 0.001 0.000 0.842 1035 K CB 1.769 34.274 32.500 0.009 0.000 1.099 1035 K HN 0.569 nan 8.250 nan 0.000 0.438 1036 T N -1.683 112.852 114.554 -0.031 0.000 2.781 1036 T HA 0.402 4.732 4.350 -0.033 0.000 0.305 1036 T C 1.069 175.751 174.700 -0.030 0.000 1.001 1036 T CA -0.162 61.910 62.100 -0.046 0.000 0.950 1036 T CB 0.865 69.679 68.868 -0.090 0.000 0.955 1036 T HN 0.770 nan 8.240 nan 0.000 0.471 1037 G N 2.072 110.910 108.800 0.063 0.000 2.196 1037 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.268 1037 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.268 1037 G C -0.145 175.071 174.900 0.526 0.000 0.975 1037 G CA 0.107 45.324 45.100 0.195 0.000 0.648 1037 G HN 0.637 nan 8.290 nan 0.000 0.538 1038 F N 0.955 120.882 119.950 -0.038 0.000 2.522 1038 F HA 0.830 5.336 4.527 -0.034 0.000 0.324 1038 F C 0.726 176.393 175.800 -0.221 0.000 1.077 1038 F CA -1.483 56.472 58.000 -0.075 0.000 0.944 1038 F CB 1.523 40.522 39.000 -0.002 0.000 1.175 1038 F HN 0.272 nan 8.300 nan 0.000 0.468 1039 A N 1.925 124.555 122.820 -0.317 0.000 2.386 1039 A HA 0.281 4.581 4.320 -0.033 0.000 0.246 1039 A C -0.182 177.053 177.584 -0.582 0.000 1.089 1039 A CA -0.404 51.360 52.037 -0.456 0.000 0.790 1039 A CB -0.091 18.576 19.000 -0.554 0.000 1.042 1039 A HN 0.761 nan 8.150 nan 0.000 0.497 1040 N N 0.400 118.875 118.700 -0.374 0.000 2.521 1040 N HA 0.378 5.098 4.740 -0.033 0.000 0.236 1040 N C -1.364 173.949 175.510 -0.329 0.000 1.067 1040 N CA 0.143 53.035 53.050 -0.264 0.000 0.939 1040 N CB 0.099 38.512 38.487 -0.123 0.000 1.201 1040 N HN 0.511 nan 8.380 nan 0.000 0.511 1041 Y N 0.775 120.894 120.300 -0.303 0.000 2.497 1041 Y HA 0.215 4.744 4.550 -0.034 0.000 0.334 1041 Y C 0.896 176.553 175.900 -0.405 0.000 1.199 1041 Y CA -0.599 57.191 58.100 -0.517 0.000 1.425 1041 Y CB 0.620 38.427 38.460 -1.088 0.000 1.291 1041 Y HN 0.345 nan 8.280 nan 0.000 0.562 1042 C N 4.783 124.023 119.300 -0.101 0.000 2.783 1042 C HA 0.402 4.842 4.460 -0.033 0.000 0.312 1042 C C 1.155 176.078 174.990 -0.111 0.000 1.182 1042 C CA -0.900 58.119 59.018 0.003 0.000 1.432 1042 C CB 0.007 27.745 27.740 -0.003 0.000 1.933 1042 C HN 1.016 nan 8.230 nan 0.000 0.473 1043 L N 3.804 124.962 121.223 -0.108 0.000 2.191 1043 L HA -0.066 4.254 4.340 -0.033 0.000 0.212 1043 L C 2.659 179.255 176.870 -0.456 0.000 1.103 1043 L CA 1.818 56.398 54.840 -0.434 0.000 0.769 1043 L CB -0.407 41.133 42.059 -0.865 0.000 0.908 1043 L HN 0.949 nan 8.230 nan 0.000 0.438 1044 A N -0.296 122.360 122.820 -0.272 0.000 2.070 1044 A HA -0.216 4.084 4.320 -0.033 0.000 0.220 1044 A C 1.717 179.239 177.584 -0.104 0.000 1.159 1044 A CA 1.727 53.713 52.037 -0.086 0.000 0.656 1044 A CB -0.417 18.595 19.000 0.020 0.000 0.800 1044 A HN 0.359 nan 8.150 nan 0.000 0.453 1045 D N -0.794 119.453 120.400 -0.254 0.000 2.264 1045 D HA -0.075 4.545 4.640 -0.033 0.000 0.208 1045 D C 0.753 176.976 176.300 -0.128 0.000 0.966 1045 D CA 0.827 54.709 54.000 -0.196 0.000 0.864 1045 D CB -0.323 40.307 40.800 -0.283 0.000 0.933 1045 D HN 0.523 nan 8.370 nan 0.000 0.499 1046 F N 0.225 120.192 119.950 0.029 0.000 2.797 1046 F HA 0.110 4.616 4.527 -0.034 0.000 0.302 1046 F C 0.731 176.692 175.800 0.269 0.000 1.130 1046 F CA -0.157 57.833 58.000 -0.018 0.000 1.387 1046 F CB -0.075 38.809 39.000 -0.192 0.000 1.107 1046 F HN -0.301 nan 8.300 nan 0.000 0.577 1047 V N 0.065 120.159 119.914 0.301 0.000 2.581 1047 V HA 0.672 4.772 4.120 -0.033 0.000 0.303 1047 V C 0.317 176.207 176.094 -0.340 0.000 1.041 1047 V CA -1.857 60.538 62.300 0.159 0.000 0.907 1047 V CB 1.277 33.187 31.823 0.145 0.000 0.994 1047 V HN 0.077 nan 8.190 nan 0.000 0.442 1048 A N 7.131 129.558 122.820 -0.656 0.000 2.548 1048 A HA 0.403 4.703 4.320 -0.033 0.000 0.247 1048 A C -2.083 175.118 177.584 -0.638 0.000 1.067 1048 A CA -0.690 50.624 52.037 -1.205 0.000 0.757 1048 A CB -0.453 18.225 19.000 -0.536 0.000 0.996 1048 A HN 0.625 nan 8.150 nan 0.000 0.504 1049 P HA 0.032 nan 4.420 nan 0.000 0.268 1049 P C 0.450 177.640 177.300 -0.183 0.000 1.205 1049 P CA -0.133 62.786 63.100 -0.301 0.000 0.771 1049 P CB 0.748 32.308 31.700 -0.232 0.000 0.858 1050 K N 2.184 122.527 120.400 -0.096 0.000 2.160 1050 K HA -0.181 4.119 4.320 -0.033 0.000 0.206 1050 K C 1.782 178.353 176.600 -0.049 0.000 1.047 1050 K CA 1.148 57.406 56.287 -0.049 0.000 0.930 1050 K CB -0.498 32.002 32.500 -0.000 0.000 0.720 1050 K HN 0.209 nan 8.250 nan 0.000 0.450 1051 L N 1.080 122.275 121.223 -0.047 0.000 2.191 1051 L HA -0.120 4.200 4.340 -0.033 0.000 0.212 1051 L C 1.995 178.858 176.870 -0.012 0.000 1.103 1051 L CA 2.000 56.825 54.840 -0.024 0.000 0.769 1051 L CB -0.516 41.533 42.059 -0.016 0.000 0.908 1051 L HN 0.340 nan 8.230 nan 0.000 0.438 1052 S N -1.341 114.343 115.700 -0.027 0.000 2.522 1052 S HA 0.132 4.582 4.470 -0.033 0.000 0.227 1052 S C 1.719 176.343 174.600 0.040 0.000 0.986 1052 S CA 0.431 58.649 58.200 0.029 0.000 0.929 1052 S CB -0.542 62.684 63.200 0.044 0.000 0.769 1052 S HN 0.724 nan 8.310 nan 0.000 0.529 1053 G N 1.140 109.942 108.800 0.004 0.000 2.168 1053 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.263 1053 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.263 1053 G C -0.028 174.886 174.900 0.023 0.000 0.977 1053 G CA 0.416 45.520 45.100 0.006 0.000 0.659 1053 G HN 0.526 nan 8.290 nan 0.000 0.533 1054 K N 0.732 121.158 120.400 0.043 0.000 2.234 1054 K HA 0.643 4.943 4.320 -0.033 0.000 0.282 1054 K C 0.605 177.223 176.600 0.031 0.000 1.039 1054 K CA 0.246 56.584 56.287 0.085 0.000 0.928 1054 K CB 1.515 34.131 32.500 0.193 0.000 1.039 1054 K HN 0.588 nan 8.250 nan 0.000 0.470 1055 A N 3.068 125.911 122.820 0.038 0.000 2.450 1055 A HA 0.174 4.474 4.320 -0.033 0.000 0.255 1055 A C -0.066 177.475 177.584 -0.071 0.000 1.096 1055 A CA 0.097 52.104 52.037 -0.051 0.000 0.778 1055 A CB 0.152 19.167 19.000 0.026 0.000 1.031 1055 A HN 0.688 nan 8.150 nan 0.000 0.494 1056 D N -0.033 120.180 120.400 -0.312 0.000 2.636 1056 D HA 0.716 5.336 4.640 -0.033 0.000 0.275 1056 D C -1.536 174.368 176.300 -0.660 0.000 1.130 1056 D CA -0.051 53.850 54.000 -0.164 0.000 1.031 1056 D CB 1.331 42.174 40.800 0.072 0.000 1.451 1056 D HN 0.384 nan 8.370 nan 0.000 0.505 1057 Y N -0.625 119.806 120.300 0.218 0.000 2.625 1057 Y HA 0.578 5.108 4.550 -0.034 0.000 0.338 1057 Y C -0.510 175.398 175.900 0.014 0.000 1.123 1057 Y CA -0.878 57.250 58.100 0.047 0.000 1.046 1057 Y CB 1.823 40.181 38.460 -0.169 0.000 1.299 1057 Y HN 0.205 nan 8.280 nan 0.000 0.464 1058 I N 0.283 120.869 120.570 0.026 0.000 2.865 1058 I HA 0.855 5.005 4.170 -0.033 0.000 0.302 1058 I C -0.590 175.518 176.117 -0.015 0.000 1.140 1058 I CA -0.629 60.657 61.300 -0.025 0.000 1.021 1058 I CB 2.350 40.302 38.000 -0.081 0.000 1.233 1058 I HN 0.805 nan 8.210 nan 0.000 0.427 1059 G N 3.421 112.295 108.800 0.123 0.000 2.569 1059 G HA2 0.858 4.798 3.960 -0.033 0.000 0.300 1059 G HA3 0.858 4.798 3.960 -0.033 0.000 0.300 1059 G C -1.760 173.388 174.900 0.414 0.000 1.269 1059 G CA -0.454 44.827 45.100 0.302 0.000 0.959 1059 G HN 0.858 nan 8.290 nan 0.000 0.478 1060 A N -0.564 122.435 122.820 0.299 0.000 2.566 1060 A HA 0.966 5.266 4.320 -0.033 0.000 0.292 1060 A C -1.290 176.253 177.584 -0.068 0.000 1.112 1060 A CA -0.722 51.277 52.037 -0.064 0.000 0.707 1060 A CB 1.557 20.453 19.000 -0.174 0.000 1.302 1060 A HN 2.002 nan 8.150 nan 0.000 0.409 1061 F N -2.108 117.573 119.950 -0.448 0.000 2.693 1061 F HA 0.857 5.364 4.527 -0.033 0.000 0.309 1061 F C -0.628 174.928 175.800 -0.407 0.000 1.129 1061 F CA -0.644 57.132 58.000 -0.373 0.000 0.948 1061 F CB 1.289 40.083 39.000 -0.344 0.000 1.315 1061 F HN 1.228 nan 8.300 nan 0.000 0.447 1062 A N 2.115 124.736 122.820 -0.332 0.000 2.408 1062 A HA 0.797 5.097 4.320 -0.033 0.000 0.295 1062 A C -1.462 175.976 177.584 -0.243 0.000 1.040 1062 A CA -0.314 51.476 52.037 -0.411 0.000 0.707 1062 A CB 1.262 19.891 19.000 -0.618 0.000 1.235 1062 A HN 2.036 nan 8.150 nan 0.000 0.418 1063 V N -0.523 119.294 119.914 -0.162 0.000 2.876 1063 V HA 0.968 5.068 4.120 -0.033 0.000 0.312 1063 V C -0.360 175.651 176.094 -0.138 0.000 1.085 1063 V CA -0.338 61.778 62.300 -0.306 0.000 0.945 1063 V CB 1.485 32.978 31.823 -0.550 0.000 1.017 1063 V HN 1.121 nan 8.190 nan 0.000 0.428 1064 T N 1.770 116.272 114.554 -0.085 0.000 2.900 1064 T HA 0.643 4.973 4.350 -0.033 0.000 0.295 1064 T C 1.017 175.760 174.700 0.071 0.000 1.044 1064 T CA 0.322 62.408 62.100 -0.024 0.000 0.995 1064 T CB 1.687 70.499 68.868 -0.093 0.000 1.072 1064 T HN 1.343 nan 8.240 nan 0.000 0.473 1065 G N 1.103 109.920 108.800 0.029 0.000 2.572 1065 G HA2 0.481 4.421 3.960 -0.033 0.000 0.216 1065 G HA3 0.481 4.421 3.960 -0.033 0.000 0.216 1065 G C 0.750 175.658 174.900 0.013 0.000 1.133 1065 G CA 0.313 45.439 45.100 0.043 0.000 0.791 1065 G HN 1.330 nan 8.290 nan 0.000 0.538 1066 G N -1.243 107.538 108.800 -0.031 0.000 2.322 1066 G HA2 0.125 4.066 3.960 -0.033 0.000 0.289 1066 G HA3 0.125 4.066 3.960 -0.033 0.000 0.289 1066 G C 0.177 175.008 174.900 -0.116 0.000 1.687 1066 G CA -0.791 44.285 45.100 -0.040 0.000 0.944 1066 G HN 0.094 nan 8.290 nan 0.000 0.718 1067 L N 0.234 121.401 121.223 -0.094 0.000 2.552 1067 L HA 0.090 4.410 4.340 -0.033 0.000 0.227 1067 L C 2.202 179.069 176.870 -0.005 0.000 1.146 1067 L CA 0.815 55.569 54.840 -0.143 0.000 0.858 1067 L CB -0.048 42.013 42.059 0.004 0.000 0.969 1067 L HN 0.620 nan 8.230 nan 0.000 0.451 1068 E N -0.166 120.041 120.200 0.012 0.000 2.435 1068 E HA -0.140 4.190 4.350 -0.033 0.000 0.195 1068 E C 1.758 178.388 176.600 0.050 0.000 1.029 1068 E CA 0.050 56.480 56.400 0.051 0.000 0.865 1068 E CB 0.060 29.781 29.700 0.036 0.000 0.833 1068 E HN 0.309 nan 8.360 nan 0.000 0.510 1069 E N 1.111 121.317 120.200 0.010 0.000 2.113 1069 E HA -0.328 4.002 4.350 -0.033 0.000 0.210 1069 E C 0.953 177.599 176.600 0.076 0.000 1.040 1069 E CA 1.850 58.264 56.400 0.024 0.000 0.847 1069 E CB 0.026 29.703 29.700 -0.039 0.000 0.755 1069 E HN 0.238 nan 8.360 nan 0.000 0.459 1070 D N -0.469 120.006 120.400 0.124 0.000 2.117 1070 D HA -0.105 4.516 4.640 -0.033 0.000 0.198 1070 D C 1.821 178.186 176.300 0.108 0.000 0.982 1070 D CA 1.231 55.325 54.000 0.156 0.000 0.828 1070 D CB -0.404 40.554 40.800 0.262 0.000 0.967 1070 D HN 0.319 nan 8.370 nan 0.000 0.464 1071 A N 0.851 123.729 122.820 0.097 0.000 1.940 1071 A HA -0.157 4.143 4.320 -0.033 0.000 0.219 1071 A C 2.390 179.967 177.584 -0.012 0.000 1.176 1071 A CA 1.052 53.114 52.037 0.042 0.000 0.631 1071 A CB -0.739 18.286 19.000 0.041 0.000 0.814 1071 A HN 0.210 nan 8.150 nan 0.000 0.446 1072 L N -1.111 120.114 121.223 0.003 0.000 2.044 1072 L HA -0.127 4.193 4.340 -0.033 0.000 0.205 1072 L C 3.093 179.957 176.870 -0.010 0.000 1.075 1072 L CA 1.082 55.895 54.840 -0.045 0.000 0.747 1072 L CB -0.658 41.440 42.059 0.064 0.000 0.903 1072 L HN 0.406 nan 8.230 nan 0.000 0.435 1073 A N -0.286 122.611 122.820 0.128 0.000 1.969 1073 A HA -0.223 4.077 4.320 -0.033 0.000 0.218 1073 A C 1.861 179.523 177.584 0.130 0.000 1.169 1073 A CA 1.886 54.051 52.037 0.212 0.000 0.635 1073 A CB -0.524 18.576 19.000 0.166 0.000 0.810 1073 A HN 0.326 nan 8.150 nan 0.000 0.445 1074 D N -0.203 120.229 120.400 0.053 0.000 2.218 1074 D HA 0.003 4.623 4.640 -0.033 0.000 0.204 1074 D C 2.078 178.358 176.300 -0.033 0.000 0.976 1074 D CA 1.328 55.340 54.000 0.020 0.000 0.853 1074 D CB -0.121 40.687 40.800 0.013 0.000 0.939 1074 D HN 0.432 nan 8.370 nan 0.000 0.481 1075 A N -0.599 122.151 122.820 -0.117 0.000 1.935 1075 A HA -0.025 4.275 4.320 -0.033 0.000 0.214 1075 A C 1.736 179.196 177.584 -0.207 0.000 1.178 1075 A CA 0.454 52.365 52.037 -0.209 0.000 0.640 1075 A CB -0.608 18.187 19.000 -0.342 0.000 0.825 1075 A HN 0.119 nan 8.150 nan 0.000 0.447 1076 F N 0.334 120.297 119.950 0.022 0.000 2.259 1076 F HA -0.024 4.482 4.527 -0.035 0.000 0.298 1076 F C 2.257 178.065 175.800 0.013 0.000 1.088 1076 F CA 1.247 59.268 58.000 0.034 0.000 1.358 1076 F CB -0.330 38.708 39.000 0.062 0.000 1.040 1076 F HN 0.439 nan 8.300 nan 0.000 0.505 1077 E N 0.323 120.616 120.200 0.156 0.000 2.072 1077 E HA -0.137 4.193 4.350 -0.033 0.000 0.190 1077 E C 2.387 178.940 176.600 -0.079 0.000 0.982 1077 E CA 0.909 57.350 56.400 0.069 0.000 0.803 1077 E CB -0.157 29.582 29.700 0.066 0.000 0.755 1077 E HN 0.231 nan 8.360 nan 0.000 0.453 1078 A N 1.445 124.204 122.820 -0.102 0.000 1.948 1078 A HA -0.252 4.048 4.320 -0.033 0.000 0.220 1078 A C 1.941 179.295 177.584 -0.384 0.000 1.177 1078 A CA 1.909 53.830 52.037 -0.193 0.000 0.636 1078 A CB -0.587 18.348 19.000 -0.109 0.000 0.815 1078 A HN 0.552 nan 8.150 nan 0.000 0.449 1079 Q N -1.831 117.825 119.800 -0.239 0.000 2.201 1079 Q HA 0.148 4.468 4.340 -0.033 0.000 0.217 1079 Q C -0.471 175.487 176.000 -0.070 0.000 0.860 1079 Q CA -0.002 55.702 55.803 -0.166 0.000 0.984 1079 Q CB -0.198 28.551 28.738 0.018 0.000 1.095 1079 Q HN 0.739 nan 8.270 nan 0.000 0.477 1080 H N -0.462 118.671 119.070 0.106 0.000 2.861 1080 H HA -0.153 4.383 4.556 -0.034 0.000 0.289 1080 H C -0.759 174.646 175.328 0.129 0.000 1.176 1080 H CA 1.218 57.328 56.048 0.103 0.000 1.146 1080 H CB -1.553 28.255 29.762 0.076 0.000 1.330 1080 H HN 0.461 nan 8.280 nan 0.000 0.379 1081 D N 1.325 121.848 120.400 0.205 0.000 2.524 1081 D HA 0.126 4.746 4.640 -0.033 0.000 0.222 1081 D C 0.715 177.145 176.300 0.218 0.000 1.142 1081 D CA -0.366 53.769 54.000 0.224 0.000 0.973 1081 D CB 0.258 41.219 40.800 0.269 0.000 1.025 1081 D HN 0.109 nan 8.370 nan 0.000 0.519 1082 D N 1.265 121.788 120.400 0.205 0.000 2.277 1082 D HA -0.149 4.471 4.640 -0.033 0.000 0.208 1082 D C 1.424 177.847 176.300 0.205 0.000 0.962 1082 D CA 0.474 54.583 54.000 0.182 0.000 0.865 1082 D CB -0.086 40.809 40.800 0.158 0.000 0.939 1082 D HN 0.505 nan 8.370 nan 0.000 0.510 1083 Y N 1.972 122.347 120.300 0.126 0.000 2.114 1083 Y HA -0.205 4.326 4.550 -0.033 0.000 0.284 1083 Y C 1.793 177.765 175.900 0.119 0.000 1.143 1083 Y CA 1.614 59.827 58.100 0.189 0.000 1.135 1083 Y CB -0.212 38.298 38.460 0.084 0.000 0.980 1083 Y HN -0.124 nan 8.280 nan 0.000 0.499 1084 N N 0.268 118.897 118.700 -0.118 0.000 2.354 1084 N HA -0.128 4.592 4.740 -0.033 0.000 0.179 1084 N C 1.838 177.069 175.510 -0.465 0.000 1.021 1084 N CA 0.828 53.549 53.050 -0.549 0.000 0.887 1084 N CB -0.315 37.487 38.487 -1.142 0.000 0.974 1084 N HN 0.369 nan 8.380 nan 0.000 0.437 1085 K N 1.113 121.440 120.400 -0.122 0.000 2.097 1085 K HA -0.026 4.274 4.320 -0.033 0.000 0.206 1085 K C 1.798 178.442 176.600 0.073 0.000 1.049 1085 K CA 0.775 57.149 56.287 0.144 0.000 0.933 1085 K CB -0.049 32.579 32.500 0.212 0.000 0.717 1085 K HN 0.148 nan 8.250 nan 0.000 0.442 1086 I N 0.450 121.035 120.570 0.024 0.000 2.406 1086 I HA -0.238 3.912 4.170 -0.033 0.000 0.249 1086 I C 2.498 178.638 176.117 0.038 0.000 1.122 1086 I CA 0.499 61.776 61.300 -0.038 0.000 1.431 1086 I CB -0.127 37.760 38.000 -0.188 0.000 1.087 1086 I HN 0.155 nan 8.210 nan 0.000 0.424 1087 M N 0.437 120.088 119.600 0.085 0.000 2.080 1087 M HA -0.170 4.290 4.480 -0.033 0.000 0.260 1087 M C 2.186 178.570 176.300 0.140 0.000 1.068 1087 M CA 1.761 57.156 55.300 0.157 0.000 1.109 1087 M CB -0.451 32.086 32.600 -0.105 0.000 1.342 1087 M HN 0.089 nan 8.290 nan 0.000 0.405 1088 V N 0.166 120.125 119.914 0.075 0.000 2.667 1088 V HA -0.200 3.900 4.120 -0.033 0.000 0.252 1088 V C 2.097 178.263 176.094 0.120 0.000 1.065 1088 V CA 1.509 63.892 62.300 0.139 0.000 1.083 1088 V CB -0.564 31.423 31.823 0.274 0.000 0.692 1088 V HN 0.435 nan 8.190 nan 0.000 0.468 1089 K N 0.306 120.764 120.400 0.097 0.000 2.137 1089 K HA 0.150 4.450 4.320 -0.033 0.000 0.202 1089 K C 2.211 178.845 176.600 0.057 0.000 1.052 1089 K CA 1.273 57.597 56.287 0.061 0.000 0.961 1089 K CB -0.659 31.860 32.500 0.032 0.000 0.741 1089 K HN 0.492 nan 8.250 nan 0.000 0.452 1090 A N 1.673 124.543 122.820 0.085 0.000 1.933 1090 A HA -0.076 4.224 4.320 -0.033 0.000 0.218 1090 A C 2.280 179.988 177.584 0.207 0.000 1.175 1090 A CA 1.092 53.212 52.037 0.139 0.000 0.628 1090 A CB -0.539 18.579 19.000 0.196 0.000 0.814 1090 A HN 0.137 nan 8.150 nan 0.000 0.444 1091 L N -1.076 120.258 121.223 0.185 0.000 2.095 1091 L HA -0.097 4.223 4.340 -0.033 0.000 0.204 1091 L C 3.089 179.963 176.870 0.007 0.000 1.080 1091 L CA 0.882 55.766 54.840 0.074 0.000 0.759 1091 L CB -0.546 41.551 42.059 0.064 0.000 0.914 1091 L HN 0.409 nan 8.230 nan 0.000 0.439 1092 A N 0.077 122.914 122.820 0.028 0.000 1.978 1092 A HA -0.312 3.988 4.320 -0.033 0.000 0.220 1092 A C 1.899 179.482 177.584 -0.002 0.000 1.170 1092 A CA 2.262 54.303 52.037 0.007 0.000 0.636 1092 A CB -0.656 18.351 19.000 0.010 0.000 0.810 1092 A HN 0.483 nan 8.150 nan 0.000 0.448 1093 D N -0.847 119.558 120.400 0.007 0.000 2.084 1093 D HA -0.166 4.454 4.640 -0.033 0.000 0.194 1093 D C 2.152 178.442 176.300 -0.016 0.000 0.990 1093 D CA 1.240 55.244 54.000 0.006 0.000 0.826 1093 D CB -0.066 40.745 40.800 0.019 0.000 0.971 1093 D HN 0.156 nan 8.370 nan 0.000 0.453 1094 R N -0.024 120.442 120.500 -0.057 0.000 2.105 1094 R HA -0.046 4.274 4.340 -0.033 0.000 0.239 1094 R C 2.488 178.701 176.300 -0.145 0.000 1.135 1094 R CA 0.522 56.526 56.100 -0.161 0.000 0.967 1094 R CB -0.897 29.187 30.300 -0.360 0.000 0.861 1094 R HN 0.390 nan 8.270 nan 0.000 0.442 1095 L N -0.193 120.969 121.223 -0.101 0.000 2.072 1095 L HA -0.066 4.254 4.340 -0.033 0.000 0.205 1095 L C 2.555 179.445 176.870 0.034 0.000 1.079 1095 L CA 1.147 55.951 54.840 -0.061 0.000 0.752 1095 L CB -0.615 41.413 42.059 -0.052 0.000 0.906 1095 L HN 0.131 nan 8.230 nan 0.000 0.436 1096 A N -0.189 122.658 122.820 0.045 0.000 1.902 1096 A HA -0.197 4.103 4.320 -0.033 0.000 0.217 1096 A C 2.166 179.806 177.584 0.093 0.000 1.181 1096 A CA 1.489 53.578 52.037 0.088 0.000 0.623 1096 A CB -0.338 18.689 19.000 0.044 0.000 0.818 1096 A HN 0.356 nan 8.150 nan 0.000 0.443 1097 E N -0.153 120.077 120.200 0.049 0.000 2.150 1097 E HA -0.075 4.255 4.350 -0.033 0.000 0.193 1097 E C 2.310 178.948 176.600 0.063 0.000 0.985 1097 E CA 1.064 57.494 56.400 0.049 0.000 0.814 1097 E CB -0.494 29.218 29.700 0.021 0.000 0.752 1097 E HN 0.590 nan 8.360 nan 0.000 0.466 1098 A N 1.199 124.045 122.820 0.045 0.000 1.898 1098 A HA -0.166 4.134 4.320 -0.033 0.000 0.216 1098 A C 2.001 179.663 177.584 0.131 0.000 1.181 1098 A CA 0.927 53.006 52.037 0.070 0.000 0.620 1098 A CB -0.657 18.338 19.000 -0.007 0.000 0.819 1098 A HN 0.199 nan 8.150 nan 0.000 0.442 1099 F N 1.060 120.987 119.950 -0.039 0.000 2.134 1099 F HA -0.086 4.421 4.527 -0.033 0.000 0.299 1099 F C 2.596 178.362 175.800 -0.056 0.000 1.097 1099 F CA 0.577 58.566 58.000 -0.018 0.000 1.264 1099 F CB -0.916 38.077 39.000 -0.012 0.000 1.001 1099 F HN 0.271 nan 8.300 nan 0.000 0.479 1100 A N -0.469 122.409 122.820 0.097 0.000 1.933 1100 A HA -0.214 4.086 4.320 -0.033 0.000 0.218 1100 A C 2.119 179.644 177.584 -0.097 0.000 1.175 1100 A CA 1.797 53.753 52.037 -0.136 0.000 0.628 1100 A CB -0.765 18.206 19.000 -0.048 0.000 0.814 1100 A HN 0.372 nan 8.150 nan 0.000 0.444 1101 E N -1.229 118.995 120.200 0.040 0.000 2.072 1101 E HA -0.170 4.160 4.350 -0.033 0.000 0.191 1101 E C 1.766 178.369 176.600 0.005 0.000 0.985 1101 E CA 1.505 57.962 56.400 0.095 0.000 0.801 1101 E CB -0.483 29.349 29.700 0.219 0.000 0.750 1101 E HN 0.672 nan 8.360 nan 0.000 0.452 1102 Y N 0.291 120.414 120.300 -0.295 0.000 2.133 1102 Y HA -0.121 4.408 4.550 -0.034 0.000 0.287 1102 Y C 1.979 177.717 175.900 -0.271 0.000 1.134 1102 Y CA 1.621 59.328 58.100 -0.655 0.000 1.133 1102 Y CB -0.739 37.184 38.460 -0.894 0.000 0.987 1102 Y HN 0.195 nan 8.280 nan 0.000 0.502 1103 L N 0.141 121.167 121.223 -0.328 0.000 2.083 1103 L HA -0.198 4.122 4.340 -0.033 0.000 0.209 1103 L C 2.550 179.217 176.870 -0.339 0.000 1.083 1103 L CA 2.333 56.938 54.840 -0.392 0.000 0.752 1103 L CB -1.199 40.704 42.059 -0.259 0.000 0.899 1103 L HN 0.519 nan 8.230 nan 0.000 0.433 1104 H N -1.228 117.612 119.070 -0.383 0.000 2.421 1104 H HA -0.189 4.347 4.556 -0.033 0.000 0.298 1104 H C 2.149 177.213 175.328 -0.441 0.000 1.087 1104 H CA 1.289 57.097 56.048 -0.401 0.000 1.330 1104 H CB 0.370 29.968 29.762 -0.273 0.000 1.388 1104 H HN 0.572 nan 8.280 nan 0.000 0.526 1105 E N 0.372 120.378 120.200 -0.324 0.000 2.072 1105 E HA -0.154 4.176 4.350 -0.033 0.000 0.191 1105 E C 2.261 178.682 176.600 -0.298 0.000 0.985 1105 E CA 0.354 56.559 56.400 -0.326 0.000 0.801 1105 E CB 0.182 29.803 29.700 -0.132 0.000 0.750 1105 E HN 0.374 nan 8.360 nan 0.000 0.452 1106 R N 0.330 120.631 120.500 -0.331 0.000 2.096 1106 R HA -0.103 4.217 4.340 -0.033 0.000 0.235 1106 R C 2.383 178.640 176.300 -0.073 0.000 1.127 1106 R CA 0.956 56.934 56.100 -0.204 0.000 0.968 1106 R CB -0.635 29.534 30.300 -0.219 0.000 0.861 1106 R HN 0.207 nan 8.270 nan 0.000 0.440 1107 V N 1.187 120.985 119.914 -0.194 0.000 2.307 1107 V HA -0.205 3.895 4.120 -0.033 0.000 0.245 1107 V C 2.496 178.463 176.094 -0.212 0.000 1.045 1107 V CA 1.597 63.788 62.300 -0.182 0.000 1.024 1107 V CB -0.424 31.062 31.823 -0.562 0.000 0.651 1107 V HN 0.300 nan 8.190 nan 0.000 0.449 1108 R N 0.218 120.476 120.500 -0.404 0.000 2.081 1108 R HA -0.155 4.165 4.340 -0.033 0.000 0.235 1108 R C 2.335 178.282 176.300 -0.587 0.000 1.131 1108 R CA 1.467 57.127 56.100 -0.735 0.000 0.960 1108 R CB -0.289 29.543 30.300 -0.780 0.000 0.856 1108 R HN 0.508 nan 8.270 nan 0.000 0.436 1109 K N -0.340 119.855 120.400 -0.343 0.000 2.137 1109 K HA 0.020 4.320 4.320 -0.033 0.000 0.202 1109 K C 1.887 178.397 176.600 -0.149 0.000 1.052 1109 K CA 0.948 57.099 56.287 -0.227 0.000 0.961 1109 K CB 0.420 32.823 32.500 -0.162 0.000 0.741 1109 K HN -0.010 nan 8.250 nan 0.000 0.452 1110 V N -1.018 118.822 119.914 -0.123 0.000 2.948 1110 V HA -0.014 4.086 4.120 -0.033 0.000 0.234 1110 V C 1.580 177.606 176.094 -0.114 0.000 1.205 1110 V CA 0.384 62.611 62.300 -0.122 0.000 1.234 1110 V CB -0.520 31.169 31.823 -0.222 0.000 1.020 1110 V HN 0.067 nan 8.190 nan 0.000 0.491 1111 Y N -0.889 119.354 120.300 -0.094 0.000 2.133 1111 Y HA -0.192 4.339 4.550 -0.032 0.000 0.287 1111 Y C 2.421 178.285 175.900 -0.061 0.000 1.134 1111 Y CA 2.504 60.552 58.100 -0.087 0.000 1.133 1111 Y CB -0.203 38.176 38.460 -0.135 0.000 0.987 1111 Y HN 0.303 nan 8.280 nan 0.000 0.502 1112 W N -0.213 121.036 121.300 -0.084 0.000 2.574 1112 W HA 0.200 4.840 4.660 -0.034 0.000 0.282 1112 W C 1.599 177.904 176.519 -0.357 0.000 1.197 1112 W CA 1.740 58.999 57.345 -0.143 0.000 1.376 1112 W CB -0.359 29.106 29.460 0.009 0.000 1.091 1112 W HN 0.191 nan 8.180 nan 0.000 0.569 1113 G N 0.677 109.415 108.800 -0.103 0.000 2.160 1113 G HA2 -0.404 3.536 3.960 -0.033 0.000 0.244 1113 G HA3 -0.404 3.536 3.960 -0.033 0.000 0.244 1113 G C 0.375 175.119 174.900 -0.260 0.000 1.022 1113 G CA 0.616 45.535 45.100 -0.301 0.000 0.741 1113 G HN 0.583 nan 8.290 nan 0.000 0.508 1114 Y N -2.678 117.477 120.300 -0.241 0.000 2.519 1114 Y HA 0.608 5.138 4.550 -0.034 0.000 0.287 1114 Y C 1.587 177.398 175.900 -0.149 0.000 1.128 1114 Y CA 0.349 58.316 58.100 -0.223 0.000 1.282 1114 Y CB 0.099 38.358 38.460 -0.334 0.000 1.027 1114 Y HN 0.833 nan 8.280 nan 0.000 0.551 1115 A N 2.269 124.898 122.820 -0.319 0.000 3.248 1115 A HA 0.406 4.706 4.320 -0.033 0.000 0.315 1115 A C -1.829 175.654 177.584 -0.167 0.000 0.974 1115 A CA -1.236 50.683 52.037 -0.196 0.000 0.939 1115 A CB 0.025 18.873 19.000 -0.252 0.000 1.061 1115 A HN 0.178 nan 8.150 nan 0.000 0.481 1116 P HA -0.166 nan 4.420 nan 0.000 0.219 1116 P C 0.404 177.674 177.300 -0.050 0.000 1.146 1116 P CA 1.258 64.317 63.100 -0.067 0.000 0.808 1116 P CB 0.028 31.719 31.700 -0.015 0.000 0.779 1117 N N -0.556 118.120 118.700 -0.039 0.000 2.235 1117 N HA 0.053 4.773 4.740 -0.033 0.000 0.209 1117 N C 0.433 175.926 175.510 -0.027 0.000 1.122 1117 N CA -0.254 52.781 53.050 -0.025 0.000 0.845 1117 N CB 0.062 38.541 38.487 -0.013 0.000 1.004 1117 N HN 0.250 nan 8.380 nan 0.000 0.499 1118 E N 1.574 121.747 120.200 -0.046 0.000 2.452 1118 E HA -0.062 4.268 4.350 -0.033 0.000 0.261 1118 E C -0.549 176.040 176.600 -0.019 0.000 0.987 1118 E CA 0.386 56.763 56.400 -0.038 0.000 0.926 1118 E CB 0.314 29.969 29.700 -0.075 0.000 0.934 1118 E HN 0.171 nan 8.360 nan 0.000 0.452 1119 N N 4.921 123.619 118.700 -0.003 0.000 2.726 1119 N HA 0.211 4.931 4.740 -0.033 0.000 0.253 1119 N C -1.793 173.725 175.510 0.013 0.000 1.530 1119 N CA -0.258 52.795 53.050 0.005 0.000 0.772 1119 N CB 0.268 38.756 38.487 0.003 0.000 1.220 1119 N HN 0.324 nan 8.380 nan 0.000 0.508 1120 L N 1.018 122.256 121.223 0.024 0.000 2.322 1120 L HA 0.588 4.908 4.340 -0.033 0.000 0.279 1120 L C 0.761 177.643 176.870 0.021 0.000 1.036 1120 L CA -0.950 53.911 54.840 0.034 0.000 0.807 1120 L CB 1.655 43.757 42.059 0.072 0.000 1.226 1120 L HN 0.426 nan 8.230 nan 0.000 0.433 1121 S N 0.208 115.917 115.700 0.016 0.000 2.624 1121 S HA 0.083 4.533 4.470 -0.033 0.000 0.263 1121 S C 0.694 175.293 174.600 -0.001 0.000 1.287 1121 S CA -0.553 57.646 58.200 -0.002 0.000 0.990 1121 S CB 1.051 64.257 63.200 0.010 0.000 0.950 1121 S HN 0.682 nan 8.310 nan 0.000 0.561 1122 N N 0.818 119.498 118.700 -0.033 0.000 2.166 1122 N HA -0.142 4.578 4.740 -0.033 0.000 0.186 1122 N C 1.521 177.057 175.510 0.044 0.000 1.019 1122 N CA 1.451 54.485 53.050 -0.027 0.000 0.856 1122 N CB -0.248 38.201 38.487 -0.064 0.000 0.993 1122 N HN 0.663 nan 8.380 nan 0.000 0.426 1123 E N 0.086 120.318 120.200 0.054 0.000 2.204 1123 E HA -0.133 4.197 4.350 -0.033 0.000 0.194 1123 E C 1.411 178.044 176.600 0.055 0.000 0.989 1123 E CA 0.630 57.073 56.400 0.070 0.000 0.824 1123 E CB 0.006 29.751 29.700 0.074 0.000 0.756 1123 E HN 0.531 nan 8.360 nan 0.000 0.477 1124 E N 0.165 120.393 120.200 0.046 0.000 2.158 1124 E HA -0.018 4.312 4.350 -0.033 0.000 0.191 1124 E C 2.114 178.746 176.600 0.053 0.000 0.982 1124 E CA 0.263 56.684 56.400 0.035 0.000 0.823 1124 E CB 0.147 29.868 29.700 0.035 0.000 0.766 1124 E HN 0.151 nan 8.360 nan 0.000 0.468 1125 L N 0.249 121.540 121.223 0.113 0.000 2.027 1125 L HA -0.135 4.185 4.340 -0.033 0.000 0.206 1125 L C 2.272 179.254 176.870 0.187 0.000 1.074 1125 L CA 0.957 55.934 54.840 0.228 0.000 0.745 1125 L CB -0.381 41.821 42.059 0.237 0.000 0.898 1125 L HN 0.210 nan 8.230 nan 0.000 0.433 1126 I N -0.266 120.380 120.570 0.127 0.000 2.264 1126 I HA -0.293 3.857 4.170 -0.033 0.000 0.248 1126 I C 2.349 178.503 176.117 0.061 0.000 1.111 1126 I CA 1.318 62.681 61.300 0.105 0.000 1.382 1126 I CB -0.262 37.797 38.000 0.099 0.000 1.060 1126 I HN 0.202 nan 8.210 nan 0.000 0.418 1127 R N 0.756 121.270 120.500 0.024 0.000 2.313 1127 R HA 0.003 4.323 4.340 -0.033 0.000 0.199 1127 R C -0.064 176.169 176.300 -0.111 0.000 0.958 1127 R CA 0.154 56.243 56.100 -0.018 0.000 1.047 1127 R CB -0.029 30.263 30.300 -0.013 0.000 0.955 1127 R HN 0.286 nan 8.270 nan 0.000 0.481 1128 E N -0.296 119.778 120.200 -0.211 0.000 2.389 1128 E HA -0.232 4.098 4.350 -0.033 0.000 0.243 1128 E C -0.912 175.231 176.600 -0.763 0.000 1.154 1128 E CA 0.372 56.380 56.400 -0.654 0.000 0.723 1128 E CB -1.579 27.925 29.700 -0.326 0.000 1.261 1128 E HN 0.480 nan 8.360 nan 0.000 0.390 1129 N N 0.642 119.056 118.700 -0.476 0.000 2.843 1129 N HA 0.128 4.848 4.740 -0.033 0.000 0.284 1129 N C -0.720 174.677 175.510 -0.188 0.000 1.274 1129 N CA -0.089 52.798 53.050 -0.271 0.000 1.045 1129 N CB 0.159 38.582 38.487 -0.107 0.000 1.370 1129 N HN 0.285 nan 8.380 nan 0.000 0.525 1130 Y N -2.009 118.273 120.300 -0.030 0.000 2.633 1130 Y HA 0.421 4.950 4.550 -0.034 0.000 0.339 1130 Y C -0.203 175.672 175.900 -0.042 0.000 1.045 1130 Y CA -1.773 56.293 58.100 -0.057 0.000 1.098 1130 Y CB 0.565 38.955 38.460 -0.118 0.000 1.296 1130 Y HN -0.115 nan 8.280 nan 0.000 0.494 1131 Q N 1.339 121.287 119.800 0.246 0.000 2.279 1131 Q HA 0.541 4.861 4.340 -0.033 0.000 0.256 1131 Q C -0.102 176.050 176.000 0.253 0.000 0.937 1131 Q CA 0.400 56.306 55.803 0.173 0.000 0.933 1131 Q CB 0.657 29.490 28.738 0.158 0.000 1.189 1131 Q HN 1.303 nan 8.270 nan 0.000 0.417 1132 G N 2.692 111.571 108.800 0.132 0.000 2.497 1132 G HA2 0.025 3.965 3.960 -0.033 0.000 0.686 1132 G HA3 0.025 3.965 3.960 -0.033 0.000 0.686 1132 G C -0.982 174.071 174.900 0.256 0.000 1.288 1132 G CA -0.401 44.799 45.100 0.167 0.000 0.899 1132 G HN 1.025 nan 8.290 nan 0.000 0.608 1133 I N -2.788 117.935 120.570 0.254 0.000 3.095 1133 I HA 0.924 5.074 4.170 -0.033 0.000 0.310 1133 I C 0.011 176.353 176.117 0.375 0.000 1.196 1133 I CA -1.710 59.708 61.300 0.197 0.000 0.985 1133 I CB 2.545 40.281 38.000 -0.439 0.000 1.250 1133 I HN 0.821 nan 8.210 nan 0.000 0.446 1134 R N 1.569 122.310 120.500 0.402 0.000 2.748 1134 R HA 0.495 4.815 4.340 -0.033 0.000 0.283 1134 R C -2.944 173.577 176.300 0.369 0.000 1.507 1134 R CA -1.366 54.906 56.100 0.288 0.000 1.666 1134 R CB 0.127 30.386 30.300 -0.068 0.000 1.237 1134 R HN 0.393 nan 8.270 nan 0.000 0.633 1135 P HA 0.057 nan 4.420 nan 0.000 0.268 1135 P C -0.613 176.809 177.300 0.205 0.000 1.205 1135 P CA 0.053 63.366 63.100 0.355 0.000 0.771 1135 P CB 1.374 33.298 31.700 0.374 0.000 0.858 1136 A N 4.850 127.681 122.820 0.019 0.000 2.330 1136 A HA 0.650 4.950 4.320 -0.033 0.000 0.327 1136 A C -2.552 175.087 177.584 0.091 0.000 1.155 1136 A CA -2.137 49.877 52.037 -0.039 0.000 0.803 1136 A CB 0.388 19.297 19.000 -0.152 0.000 1.208 1136 A HN 0.320 nan 8.150 nan 0.000 0.477 1137 P HA 0.337 nan 4.420 nan 0.000 0.267 1137 P C 1.059 178.279 177.300 -0.133 0.000 1.205 1137 P CA 1.808 64.903 63.100 -0.009 0.000 0.765 1137 P CB 0.946 32.608 31.700 -0.063 0.000 0.828 1138 G N 1.241 109.873 108.800 -0.281 0.000 2.307 1138 G HA2 -0.213 3.727 3.960 -0.033 0.000 0.210 1138 G HA3 -0.213 3.727 3.960 -0.033 0.000 0.210 1138 G C -0.200 174.574 174.900 -0.211 0.000 1.005 1138 G CA -0.524 44.240 45.100 -0.561 0.000 0.634 1138 G HN 0.403 nan 8.290 nan 0.000 0.496 1139 Y N 1.039 121.265 120.300 -0.123 0.000 2.298 1139 Y HA 0.454 4.989 4.550 -0.024 0.000 0.329 1139 Y C -0.699 175.164 175.900 -0.062 0.000 1.293 1139 Y CA -1.077 56.975 58.100 -0.079 0.000 1.388 1139 Y CB 0.798 39.200 38.460 -0.097 0.000 1.309 1139 Y HN -0.067 nan 8.280 nan 0.000 0.544 1140 P HA -0.247 nan 4.420 nan 0.000 0.217 1140 P C 0.685 178.000 177.300 0.026 0.000 1.148 1140 P CA 2.494 65.622 63.100 0.046 0.000 0.828 1140 P CB 0.125 31.855 31.700 0.050 0.000 0.783 1141 A N -1.456 121.326 122.820 -0.062 0.000 2.119 1141 A HA -0.004 4.296 4.320 -0.033 0.000 0.216 1141 A C 0.988 178.589 177.584 0.029 0.000 1.152 1141 A CA 1.031 52.935 52.037 -0.221 0.000 0.708 1141 A CB -0.792 17.851 19.000 -0.596 0.000 0.805 1141 A HN 0.409 nan 8.150 nan 0.000 0.460 1142 C N -3.179 116.176 119.300 0.092 0.000 3.452 1142 C HA 0.454 4.894 4.460 -0.033 0.000 0.251 1142 C C -1.851 173.177 174.990 0.065 0.000 1.160 1142 C CA -1.291 57.823 59.018 0.160 0.000 1.328 1142 C CB 0.553 28.471 27.740 0.296 0.000 1.819 1142 C HN 0.288 nan 8.230 nan 0.000 0.543 1143 P HA -0.052 nan 4.420 nan 0.000 0.237 1143 P C 0.381 177.629 177.300 -0.085 0.000 1.178 1143 P CA 1.286 64.360 63.100 -0.043 0.000 0.766 1143 P CB 0.356 32.059 31.700 0.005 0.000 0.876 1144 E N 0.746 120.907 120.200 -0.066 0.000 1.996 1144 E HA 0.008 4.338 4.350 -0.033 0.000 0.280 1144 E C 0.935 177.445 176.600 -0.150 0.000 1.092 1144 E CA -0.406 55.963 56.400 -0.052 0.000 0.862 1144 E CB 0.014 29.683 29.700 -0.052 0.000 1.066 1144 E HN 0.290 nan 8.360 nan 0.000 0.396 1145 H N 2.017 120.997 119.070 -0.150 0.000 2.426 1145 H HA -0.140 4.401 4.556 -0.025 0.000 0.298 1145 H C 1.750 176.676 175.328 -0.669 0.000 1.107 1145 H CA 2.140 58.014 56.048 -0.291 0.000 1.298 1145 H CB 0.095 29.754 29.762 -0.171 0.000 1.377 1145 H HN 0.497 nan 8.280 nan 0.000 0.519 1146 T N -0.741 113.221 114.554 -0.987 0.000 3.098 1146 T HA -0.070 4.260 4.350 -0.033 0.000 0.266 1146 T C 1.544 175.779 174.700 -0.774 0.000 1.145 1146 T CA 0.606 61.763 62.100 -1.572 0.000 1.092 1146 T CB 0.055 67.967 68.868 -1.593 0.000 0.908 1146 T HN 0.181 nan 8.240 nan 0.000 0.526 1147 E N 1.416 121.389 120.200 -0.379 0.000 2.409 1147 E HA 0.023 4.353 4.350 -0.033 0.000 0.198 1147 E C 1.920 178.468 176.600 -0.086 0.000 1.024 1147 E CA 0.495 56.827 56.400 -0.113 0.000 0.861 1147 E CB -0.111 29.627 29.700 0.064 0.000 0.788 1147 E HN 0.632 nan 8.360 nan 0.000 0.521 1148 K N 0.336 120.624 120.400 -0.186 0.000 2.280 1148 K HA -0.047 4.253 4.320 -0.033 0.000 0.202 1148 K C 1.934 178.524 176.600 -0.017 0.000 1.047 1148 K CA 0.860 57.083 56.287 -0.107 0.000 0.942 1148 K CB 0.030 32.429 32.500 -0.169 0.000 0.739 1148 K HN 0.018 nan 8.250 nan 0.000 0.457 1149 A N 0.477 123.245 122.820 -0.085 0.000 2.015 1149 A HA -0.106 4.194 4.320 -0.033 0.000 0.219 1149 A C 2.031 179.672 177.584 0.096 0.000 1.163 1149 A CA 1.621 53.684 52.037 0.044 0.000 0.646 1149 A CB -0.496 18.529 19.000 0.042 0.000 0.806 1149 A HN 0.199 nan 8.150 nan 0.000 0.448 1150 T N 0.153 114.741 114.554 0.056 0.000 2.812 1150 T HA -0.009 4.321 4.350 -0.033 0.000 0.264 1150 T C 1.788 176.521 174.700 0.056 0.000 1.042 1150 T CA 1.314 63.461 62.100 0.077 0.000 1.140 1150 T CB -0.331 68.623 68.868 0.142 0.000 0.870 1150 T HN 0.410 nan 8.240 nan 0.000 0.445 1151 I N -0.160 120.398 120.570 -0.021 0.000 2.179 1151 I HA -0.182 3.968 4.170 -0.033 0.000 0.242 1151 I C 2.453 178.564 176.117 -0.011 0.000 1.088 1151 I CA 1.315 62.510 61.300 -0.175 0.000 1.357 1151 I CB -0.274 37.479 38.000 -0.411 0.000 1.051 1151 I HN 0.388 nan 8.210 nan 0.000 0.409 1152 W N 1.298 122.516 121.300 -0.137 0.000 2.342 1152 W HA -0.231 4.412 4.660 -0.028 0.000 0.297 1152 W C 2.539 179.036 176.519 -0.037 0.000 1.213 1152 W CA 1.498 58.802 57.345 -0.069 0.000 1.251 1152 W CB -0.139 29.305 29.460 -0.028 0.000 1.136 1152 W HN 0.294 nan 8.180 nan 0.000 0.526 1153 E N 0.153 120.450 120.200 0.161 0.000 2.051 1153 E HA -0.175 4.155 4.350 -0.033 0.000 0.189 1153 E C 2.372 178.981 176.600 0.015 0.000 0.979 1153 E CA 0.800 57.246 56.400 0.078 0.000 0.803 1153 E CB -0.407 29.328 29.700 0.058 0.000 0.761 1153 E HN 0.190 nan 8.360 nan 0.000 0.451 1154 L N 0.616 121.818 121.223 -0.036 0.000 2.042 1154 L HA -0.201 4.119 4.340 -0.033 0.000 0.210 1154 L C 2.232 179.137 176.870 0.057 0.000 1.076 1154 L CA 1.046 55.828 54.840 -0.096 0.000 0.749 1154 L CB -0.170 41.730 42.059 -0.264 0.000 0.893 1154 L HN 0.231 nan 8.230 nan 0.000 0.432 1155 L N -1.224 120.013 121.223 0.023 0.000 2.592 1155 L HA 0.073 4.393 4.340 -0.033 0.000 0.227 1155 L C 0.294 177.209 176.870 0.075 0.000 1.127 1155 L CA -0.047 54.823 54.840 0.050 0.000 0.884 1155 L CB -0.187 41.817 42.059 -0.092 0.000 1.065 1155 L HN 0.231 nan 8.230 nan 0.000 0.457 1156 E N -0.221 119.992 120.200 0.022 0.000 2.252 1156 E HA -0.203 4.127 4.350 -0.033 0.000 0.218 1156 E C 1.281 177.833 176.600 -0.080 0.000 1.253 1156 E CA 0.136 56.532 56.400 -0.007 0.000 0.705 1156 E CB -1.242 28.460 29.700 0.003 0.000 1.172 1156 E HN 0.250 nan 8.360 nan 0.000 0.369 1157 V N 0.049 119.776 119.914 -0.312 0.000 2.278 1157 V HA -0.341 3.759 4.120 -0.033 0.000 0.251 1157 V C 2.382 178.289 176.094 -0.313 0.000 1.062 1157 V CA 2.623 64.592 62.300 -0.553 0.000 1.038 1157 V CB -0.379 30.561 31.823 -1.471 0.000 0.646 1157 V HN 0.478 nan 8.190 nan 0.000 0.447 1158 E N -0.069 120.033 120.200 -0.162 0.000 2.072 1158 E HA -0.255 4.075 4.350 -0.033 0.000 0.191 1158 E C 2.388 178.982 176.600 -0.010 0.000 0.985 1158 E CA 1.270 57.692 56.400 0.037 0.000 0.801 1158 E CB -0.123 29.680 29.700 0.170 0.000 0.750 1158 E HN 0.522 nan 8.360 nan 0.000 0.452 1159 K N -0.330 120.013 120.400 -0.094 0.000 2.097 1159 K HA -0.186 4.114 4.320 -0.033 0.000 0.206 1159 K C 1.445 177.920 176.600 -0.209 0.000 1.049 1159 K CA 1.697 57.872 56.287 -0.187 0.000 0.933 1159 K CB -0.092 32.211 32.500 -0.327 0.000 0.717 1159 K HN 0.350 nan 8.250 nan 0.000 0.442 1160 H N -1.730 117.310 119.070 -0.049 0.000 2.563 1160 H HA 0.035 4.571 4.556 -0.034 0.000 0.264 1160 H C 1.201 176.500 175.328 -0.048 0.000 0.957 1160 H CA 1.290 57.308 56.048 -0.050 0.000 1.173 1160 H CB 0.790 30.507 29.762 -0.076 0.000 1.420 1160 H HN 0.380 nan 8.280 nan 0.000 0.551 1161 T N -5.520 109.063 114.554 0.049 0.000 3.080 1161 T HA 0.260 4.590 4.350 -0.033 0.000 0.280 1161 T C 1.722 176.455 174.700 0.055 0.000 0.926 1161 T CA 0.330 62.445 62.100 0.025 0.000 0.883 1161 T CB 0.480 69.320 68.868 -0.046 0.000 1.194 1161 T HN 0.340 nan 8.240 nan 0.000 0.541 1162 G N 2.195 111.044 108.800 0.082 0.000 2.184 1162 G HA2 -0.288 3.652 3.960 -0.033 0.000 0.264 1162 G HA3 -0.288 3.652 3.960 -0.033 0.000 0.264 1162 G C 0.096 175.164 174.900 0.279 0.000 0.975 1162 G CA 0.480 45.680 45.100 0.168 0.000 0.642 1162 G HN 0.626 nan 8.290 nan 0.000 0.536 1163 M N 0.363 120.087 119.600 0.206 0.000 2.238 1163 M HA 0.443 4.903 4.480 -0.033 0.000 0.347 1163 M C 0.630 177.296 176.300 0.610 0.000 1.173 1163 M CA 0.731 56.232 55.300 0.334 0.000 1.147 1163 M CB 0.738 33.452 32.600 0.191 0.000 1.547 1163 M HN 0.178 nan 8.290 nan 0.000 0.455 1164 K N 2.440 123.228 120.400 0.645 0.000 2.400 1164 K HA 0.776 5.076 4.320 -0.033 0.000 0.246 1164 K C -1.388 175.274 176.600 0.103 0.000 0.995 1164 K CA -0.847 55.706 56.287 0.444 0.000 0.840 1164 K CB 2.147 34.812 32.500 0.275 0.000 1.293 1164 K HN 0.520 nan 8.250 nan 0.000 0.445 1165 L N 1.052 122.127 121.223 -0.247 0.000 2.342 1165 L HA 0.462 4.782 4.340 -0.033 0.000 0.271 1165 L C 0.410 177.117 176.870 -0.271 0.000 1.008 1165 L CA -0.694 53.889 54.840 -0.428 0.000 0.818 1165 L CB 2.108 43.732 42.059 -0.725 0.000 1.296 1165 L HN 0.853 nan 8.230 nan 0.000 0.427 1166 T N -2.374 112.041 114.554 -0.232 0.000 2.852 1166 T HA 0.233 4.563 4.350 -0.033 0.000 0.281 1166 T C 0.820 175.305 174.700 -0.358 0.000 0.993 1166 T CA -0.595 61.376 62.100 -0.214 0.000 0.933 1166 T CB 1.009 69.812 68.868 -0.108 0.000 1.187 1166 T HN 0.536 nan 8.240 nan 0.000 0.559 1167 E N 0.382 120.429 120.200 -0.255 0.000 2.209 1167 E HA -0.011 4.319 4.350 -0.033 0.000 0.196 1167 E C 1.813 178.310 176.600 -0.172 0.000 0.993 1167 E CA 1.212 57.463 56.400 -0.248 0.000 0.819 1167 E CB -0.308 29.318 29.700 -0.123 0.000 0.745 1167 E HN 0.534 nan 8.360 nan 0.000 0.477 1168 S N -0.508 115.160 115.700 -0.054 0.000 2.597 1168 S HA 0.184 4.634 4.470 -0.033 0.000 0.224 1168 S C -0.470 174.273 174.600 0.238 0.000 0.955 1168 S CA -0.386 57.949 58.200 0.225 0.000 0.933 1168 S CB -0.203 63.075 63.200 0.130 0.000 0.788 1168 S HN 0.285 nan 8.310 nan 0.000 0.488 1169 F N 0.271 120.201 119.950 -0.033 0.000 3.074 1169 F HA -0.260 4.243 4.527 -0.039 0.000 0.289 1169 F C 0.758 176.478 175.800 -0.132 0.000 0.863 1169 F CA 0.268 58.162 58.000 -0.176 0.000 1.121 1169 F CB -2.184 36.632 39.000 -0.306 0.000 1.169 1169 F HN 0.273 nan 8.300 nan 0.000 0.570 1170 A N 0.183 123.003 122.820 0.001 0.000 2.279 1170 A HA 0.818 5.118 4.320 -0.033 0.000 0.303 1170 A C 0.333 177.898 177.584 -0.031 0.000 1.108 1170 A CA -0.562 51.486 52.037 0.019 0.000 0.830 1170 A CB 0.754 19.772 19.000 0.030 0.000 1.106 1170 A HN 0.270 nan 8.150 nan 0.000 0.493 1171 M N 0.647 120.252 119.600 0.008 0.000 2.367 1171 M HA 0.382 4.842 4.480 -0.033 0.000 0.339 1171 M C -0.809 175.583 176.300 0.153 0.000 1.177 1171 M CA 0.115 55.438 55.300 0.038 0.000 1.068 1171 M CB 1.421 34.083 32.600 0.103 0.000 1.602 1171 M HN 0.787 nan 8.290 nan 0.000 0.457 1172 W N 4.740 126.070 121.300 0.051 0.000 2.702 1172 W HA 0.565 5.202 4.660 -0.038 0.000 0.331 1172 W C -2.859 173.726 176.519 0.109 0.000 1.049 1172 W CA -1.733 55.648 57.345 0.059 0.000 1.230 1172 W CB 1.239 30.718 29.460 0.031 0.000 1.408 1172 W HN 0.304 nan 8.180 nan 0.000 0.492 1173 P HA 0.107 nan 4.420 nan 0.000 0.272 1173 P C 0.827 177.870 177.300 -0.428 0.000 1.254 1173 P CA 0.592 62.860 63.100 -1.387 0.000 0.795 1173 P CB 0.720 31.821 31.700 -0.997 0.000 1.022 1174 G N 0.210 108.878 108.800 -0.220 0.000 2.422 1174 G HA2 -0.096 3.844 3.960 -0.033 0.000 0.218 1174 G HA3 -0.096 3.844 3.960 -0.033 0.000 0.218 1174 G C 0.619 175.488 174.900 -0.051 0.000 1.140 1174 G CA 0.622 45.692 45.100 -0.049 0.000 0.775 1174 G HN 0.667 nan 8.290 nan 0.000 0.545 1175 A N 0.587 123.355 122.820 -0.087 0.000 3.004 1175 A HA 0.675 4.975 4.320 -0.033 0.000 0.286 1175 A C 0.032 177.588 177.584 -0.047 0.000 1.632 1175 A CA -0.107 51.904 52.037 -0.044 0.000 1.339 1175 A CB -0.065 18.912 19.000 -0.038 0.000 1.136 1175 A HN 0.135 nan 8.150 nan 0.000 0.577 1176 S N -0.310 115.381 115.700 -0.015 0.000 2.564 1176 S HA 0.719 5.169 4.470 -0.033 0.000 0.274 1176 S C -0.851 173.772 174.600 0.039 0.000 1.124 1176 S CA -0.511 57.690 58.200 0.002 0.000 0.869 1176 S CB 2.111 65.321 63.200 0.016 0.000 1.105 1176 S HN 0.516 nan 8.310 nan 0.000 0.472 1177 V N 2.168 122.104 119.914 0.037 0.000 2.733 1177 V HA 0.822 4.922 4.120 -0.033 0.000 0.306 1177 V C -0.595 175.448 176.094 -0.085 0.000 1.084 1177 V CA -0.703 61.627 62.300 0.050 0.000 0.905 1177 V CB 1.821 33.735 31.823 0.151 0.000 1.010 1177 V HN 0.992 nan 8.190 nan 0.000 0.424 1178 S N 2.225 117.749 115.700 -0.292 0.000 2.569 1178 S HA 1.041 5.491 4.470 -0.033 0.000 0.280 1178 S C -0.335 173.667 174.600 -0.998 0.000 1.111 1178 S CA -0.034 57.705 58.200 -0.769 0.000 0.887 1178 S CB 2.466 65.483 63.200 -0.304 0.000 1.095 1178 S HN 1.863 nan 8.310 nan 0.000 0.476 1179 G N -0.089 107.795 108.800 -1.526 0.000 2.321 1179 G HA2 0.473 4.413 3.960 -0.033 0.000 0.296 1179 G HA3 0.473 4.413 3.960 -0.033 0.000 0.296 1179 G C -2.304 171.978 174.900 -1.030 0.000 1.287 1179 G CA -0.941 43.535 45.100 -1.040 0.000 0.846 1179 G HN 0.688 nan 8.290 nan 0.000 0.508 1180 W N -1.190 119.997 121.300 -0.188 0.000 2.671 1180 W HA 0.761 5.401 4.660 -0.035 0.000 0.360 1180 W C -1.106 175.349 176.519 -0.107 0.000 1.128 1180 W CA -0.865 56.410 57.345 -0.116 0.000 1.184 1180 W CB 1.556 31.089 29.460 0.122 0.000 1.415 1180 W HN 0.413 nan 8.180 nan 0.000 0.604 1181 Y N 0.867 121.380 120.300 0.355 0.000 2.376 1181 Y HA 0.532 5.063 4.550 -0.032 0.000 0.340 1181 Y C -0.846 175.163 175.900 0.183 0.000 0.965 1181 Y CA -1.573 56.724 58.100 0.329 0.000 1.078 1181 Y CB 1.070 39.790 38.460 0.433 0.000 1.193 1181 Y HN 0.085 nan 8.280 nan 0.000 0.452 1182 F N 0.618 120.884 119.950 0.527 0.000 2.507 1182 F HA 0.319 4.826 4.527 -0.034 0.000 0.325 1182 F C 0.916 176.740 175.800 0.041 0.000 1.116 1182 F CA -0.685 57.514 58.000 0.331 0.000 0.930 1182 F CB 2.336 41.427 39.000 0.151 0.000 1.146 1182 F HN 0.500 nan 8.300 nan 0.000 0.447 1183 S N 0.295 115.886 115.700 -0.181 0.000 2.503 1183 S HA 0.040 4.490 4.470 -0.033 0.000 0.215 1183 S C 0.443 174.767 174.600 -0.460 0.000 1.003 1183 S CA 0.001 57.724 58.200 -0.795 0.000 0.910 1183 S CB -0.679 61.505 63.200 -1.694 0.000 0.790 1183 S HN 0.684 nan 8.310 nan 0.000 0.514 1184 H N 4.441 123.395 119.070 -0.194 0.000 3.064 1184 H HA 0.125 4.661 4.556 -0.033 0.000 0.329 1184 H C -1.259 173.884 175.328 -0.308 0.000 1.020 1184 H CA -0.373 55.552 56.048 -0.205 0.000 1.402 1184 H CB 0.919 30.609 29.762 -0.120 0.000 1.379 1184 H HN 0.084 nan 8.280 nan 0.000 0.594 1185 P HA -0.154 nan 4.420 nan 0.000 0.220 1185 P C 0.289 177.477 177.300 -0.186 0.000 1.148 1185 P CA 1.213 64.154 63.100 -0.264 0.000 0.803 1185 P CB 0.469 32.013 31.700 -0.260 0.000 0.782 1186 D N -0.248 120.120 120.400 -0.053 0.000 2.340 1186 D HA 0.004 4.624 4.640 -0.033 0.000 0.220 1186 D C 0.772 176.682 176.300 -0.650 0.000 1.039 1186 D CA 0.335 54.247 54.000 -0.148 0.000 0.866 1186 D CB -0.015 40.865 40.800 0.134 0.000 0.913 1186 D HN 0.257 nan 8.370 nan 0.000 0.523 1187 S N 1.348 116.480 115.700 -0.946 0.000 2.572 1187 S HA 0.291 4.741 4.470 -0.033 0.000 0.279 1187 S C 0.206 174.235 174.600 -0.953 0.000 1.341 1187 S CA -0.338 56.856 58.200 -1.676 0.000 1.043 1187 S CB 1.273 63.735 63.200 -1.230 0.000 0.887 1187 S HN 0.242 nan 8.310 nan 0.000 0.516 1188 K N 0.255 120.115 120.400 -0.900 0.000 2.607 1188 K HA 0.419 4.719 4.320 -0.033 0.000 0.287 1188 K C -1.869 174.452 176.600 -0.465 0.000 0.996 1188 K CA -1.014 54.923 56.287 -0.582 0.000 0.876 1188 K CB 0.487 32.768 32.500 -0.365 0.000 1.496 1188 K HN 0.494 nan 8.250 nan 0.000 0.415 1189 Y N 0.491 120.682 120.300 -0.181 0.000 2.307 1189 Y HA 0.471 5.003 4.550 -0.031 0.000 0.324 1189 Y C -0.084 175.739 175.900 -0.127 0.000 1.238 1189 Y CA 0.216 58.162 58.100 -0.257 0.000 1.280 1189 Y CB 0.820 39.190 38.460 -0.150 0.000 1.248 1189 Y HN 0.663 nan 8.280 nan 0.000 0.508 1190 Y N -1.733 118.655 120.300 0.147 0.000 2.779 1190 Y HA 0.800 5.330 4.550 -0.033 0.000 0.340 1190 Y C -1.607 174.367 175.900 0.123 0.000 1.252 1190 Y CA -2.405 55.761 58.100 0.109 0.000 1.072 1190 Y CB 0.488 38.993 38.460 0.075 0.000 1.343 1190 Y HN 0.654 nan 8.280 nan 0.000 0.450 1191 A N 0.802 123.845 122.820 0.371 0.000 2.317 1191 A HA 0.662 4.963 4.320 -0.033 0.000 0.327 1191 A C 0.179 177.980 177.584 0.362 0.000 1.178 1191 A CA -0.392 51.801 52.037 0.260 0.000 0.817 1191 A CB 1.171 20.271 19.000 0.165 0.000 1.189 1191 A HN 0.864 nan 8.150 nan 0.000 0.489 1192 V N 2.104 122.193 119.914 0.290 0.000 2.379 1192 V HA 0.137 4.237 4.120 -0.033 0.000 0.245 1192 V C 1.779 177.963 176.094 0.149 0.000 1.044 1192 V CA 2.469 64.916 62.300 0.244 0.000 1.036 1192 V CB -1.619 30.314 31.823 0.183 0.000 0.664 1192 V HN 2.094 nan 8.190 nan 0.000 0.453 1193 A N -0.876 122.013 122.820 0.114 0.000 5.805 1193 A HA -0.282 4.018 4.320 -0.033 0.000 0.256 1193 A C 0.123 177.741 177.584 0.056 0.000 2.214 1193 A CA 0.714 52.798 52.037 0.079 0.000 0.709 1193 A CB -1.280 17.771 19.000 0.086 0.000 1.038 1193 A HN 0.455 nan 8.150 nan 0.000 0.350 1194 Q N 0.451 120.281 119.800 0.049 0.000 2.281 1194 Q HA 0.542 4.862 4.340 -0.033 0.000 0.267 1194 Q C 0.317 176.352 176.000 0.059 0.000 1.053 1194 Q CA 1.227 57.056 55.803 0.042 0.000 0.905 1194 Q CB 0.164 28.927 28.738 0.041 0.000 1.195 1194 Q HN 1.075 nan 8.270 nan 0.000 0.398 1195 I N -0.980 119.629 120.570 0.065 0.000 2.648 1195 I HA 0.503 4.653 4.170 -0.033 0.000 0.304 1195 I C -0.301 175.924 176.117 0.180 0.000 1.009 1195 I CA -1.100 60.254 61.300 0.090 0.000 1.114 1195 I CB 1.695 39.730 38.000 0.058 0.000 1.293 1195 I HN 0.258 nan 8.210 nan 0.000 0.449 1196 Q N 2.975 122.873 119.800 0.163 0.000 2.166 1196 Q HA 0.305 4.625 4.340 -0.033 0.000 0.226 1196 Q C 0.594 176.658 176.000 0.107 0.000 0.989 1196 Q CA -0.594 55.315 55.803 0.177 0.000 0.966 1196 Q CB 1.209 29.985 28.738 0.063 0.000 1.173 1196 Q HN 0.718 nan 8.270 nan 0.000 0.509 1197 R N 1.199 121.570 120.500 -0.214 0.000 2.120 1197 R HA -0.156 4.164 4.340 -0.033 0.000 0.234 1197 R C 1.181 177.415 176.300 -0.110 0.000 1.123 1197 R CA 2.234 58.121 56.100 -0.354 0.000 0.975 1197 R CB -0.300 29.592 30.300 -0.680 0.000 0.866 1197 R HN 0.706 nan 8.270 nan 0.000 0.446 1198 D N -0.576 119.784 120.400 -0.066 0.000 2.149 1198 D HA -0.209 4.412 4.640 -0.033 0.000 0.201 1198 D C 1.713 178.028 176.300 0.026 0.000 0.972 1198 D CA 1.080 55.069 54.000 -0.019 0.000 0.835 1198 D CB -0.630 40.161 40.800 -0.016 0.000 0.966 1198 D HN 0.445 nan 8.370 nan 0.000 0.476 1199 Q N 0.350 120.178 119.800 0.046 0.000 2.119 1199 Q HA -0.069 4.251 4.340 -0.033 0.000 0.201 1199 Q C 2.103 178.174 176.000 0.118 0.000 0.972 1199 Q CA 0.964 56.815 55.803 0.080 0.000 0.847 1199 Q CB 0.143 28.924 28.738 0.072 0.000 0.903 1199 Q HN 0.172 nan 8.270 nan 0.000 0.433 1200 V N 1.157 121.142 119.914 0.118 0.000 2.343 1200 V HA -0.246 3.854 4.120 -0.033 0.000 0.247 1200 V C 1.863 178.046 176.094 0.149 0.000 1.051 1200 V CA 2.129 64.522 62.300 0.156 0.000 1.036 1200 V CB -0.480 31.466 31.823 0.204 0.000 0.654 1200 V HN 0.408 nan 8.190 nan 0.000 0.451 1201 E N -0.121 120.132 120.200 0.088 0.000 2.106 1201 E HA -0.242 4.088 4.350 -0.033 0.000 0.192 1201 E C 1.939 178.575 176.600 0.060 0.000 0.984 1201 E CA 1.442 57.878 56.400 0.060 0.000 0.806 1201 E CB -0.157 29.556 29.700 0.022 0.000 0.750 1201 E HN 0.628 nan 8.360 nan 0.000 0.458 1202 D N -0.089 120.355 120.400 0.073 0.000 2.097 1202 D HA -0.182 4.438 4.640 -0.033 0.000 0.197 1202 D C 1.739 178.078 176.300 0.065 0.000 0.984 1202 D CA 0.781 54.817 54.000 0.061 0.000 0.826 1202 D CB -0.078 40.763 40.800 0.069 0.000 0.973 1202 D HN 0.103 nan 8.370 nan 0.000 0.460 1203 Y N 0.833 121.127 120.300 -0.009 0.000 2.128 1203 Y HA -0.173 4.358 4.550 -0.032 0.000 0.284 1203 Y C 2.151 178.003 175.900 -0.080 0.000 1.154 1203 Y CA 1.924 60.000 58.100 -0.041 0.000 1.149 1203 Y CB -0.604 37.850 38.460 -0.010 0.000 0.976 1203 Y HN 0.037 nan 8.280 nan 0.000 0.505 1204 A N 0.316 123.172 122.820 0.061 0.000 1.933 1204 A HA -0.198 4.102 4.320 -0.033 0.000 0.218 1204 A C 2.332 179.858 177.584 -0.097 0.000 1.175 1204 A CA 1.798 53.827 52.037 -0.014 0.000 0.628 1204 A CB -0.612 18.428 19.000 0.067 0.000 0.814 1204 A HN 0.515 nan 8.150 nan 0.000 0.444 1205 R N -0.888 119.571 120.500 -0.068 0.000 2.073 1205 R HA -0.097 4.223 4.340 -0.033 0.000 0.234 1205 R C 2.491 178.716 176.300 -0.125 0.000 1.134 1205 R CA 1.681 57.739 56.100 -0.071 0.000 0.952 1205 R CB -0.277 30.002 30.300 -0.035 0.000 0.850 1205 R HN 0.474 nan 8.270 nan 0.000 0.433 1206 R N 0.530 120.922 120.500 -0.180 0.000 2.096 1206 R HA -0.078 4.242 4.340 -0.033 0.000 0.235 1206 R C 2.099 178.168 176.300 -0.384 0.000 1.127 1206 R CA 1.249 57.219 56.100 -0.217 0.000 0.968 1206 R CB -0.003 30.170 30.300 -0.212 0.000 0.861 1206 R HN 0.064 nan 8.270 nan 0.000 0.440 1207 K N -0.874 119.163 120.400 -0.605 0.000 2.365 1207 K HA 0.071 4.371 4.320 -0.033 0.000 0.197 1207 K C 0.852 177.288 176.600 -0.273 0.000 1.042 1207 K CA 0.921 56.839 56.287 -0.616 0.000 0.987 1207 K CB 0.538 32.624 32.500 -0.689 0.000 0.779 1207 K HN 0.424 nan 8.250 nan 0.000 0.484 1208 G N 2.095 110.784 108.800 -0.185 0.000 2.182 1208 G HA2 -0.258 3.682 3.960 -0.033 0.000 0.248 1208 G HA3 -0.258 3.682 3.960 -0.033 0.000 0.248 1208 G C -0.030 174.837 174.900 -0.055 0.000 1.042 1208 G CA 0.245 45.291 45.100 -0.091 0.000 0.775 1208 G HN 0.169 nan 8.290 nan 0.000 0.501 1209 M N 0.607 120.175 119.600 -0.054 0.000 2.662 1209 M HA 0.536 4.996 4.480 -0.033 0.000 0.310 1209 M C 0.965 177.281 176.300 0.027 0.000 1.204 1209 M CA -0.550 54.754 55.300 0.006 0.000 0.891 1209 M CB 2.102 34.724 32.600 0.037 0.000 1.732 1209 M HN 0.490 nan 8.290 nan 0.000 0.467 1210 S N 0.247 115.976 115.700 0.048 0.000 2.593 1210 S HA 0.127 4.577 4.470 -0.033 0.000 0.269 1210 S C 0.747 175.388 174.600 0.068 0.000 1.334 1210 S CA -0.804 57.424 58.200 0.047 0.000 1.015 1210 S CB 1.170 64.395 63.200 0.042 0.000 0.912 1210 S HN 0.645 nan 8.310 nan 0.000 0.541 1211 V N 2.347 122.298 119.914 0.062 0.000 2.759 1211 V HA -0.107 3.993 4.120 -0.033 0.000 0.256 1211 V C 2.058 178.205 176.094 0.088 0.000 1.080 1211 V CA 2.483 64.833 62.300 0.083 0.000 1.101 1211 V CB -1.311 30.553 31.823 0.069 0.000 0.698 1211 V HN 1.102 nan 8.190 nan 0.000 0.477 1212 T N -0.577 114.015 114.554 0.063 0.000 2.942 1212 T HA -0.070 4.260 4.350 -0.033 0.000 0.265 1212 T C 1.661 176.380 174.700 0.031 0.000 1.062 1212 T CA 1.254 63.380 62.100 0.043 0.000 1.139 1212 T CB -0.110 68.772 68.868 0.022 0.000 0.883 1212 T HN 0.599 nan 8.240 nan 0.000 0.468 1213 E N 0.750 120.988 120.200 0.064 0.000 2.106 1213 E HA -0.076 4.254 4.350 -0.033 0.000 0.192 1213 E C 2.251 178.961 176.600 0.182 0.000 0.984 1213 E CA 0.868 57.326 56.400 0.097 0.000 0.806 1213 E CB -0.138 29.669 29.700 0.178 0.000 0.750 1213 E HN 0.259 nan 8.360 nan 0.000 0.458 1214 V N 1.267 121.306 119.914 0.208 0.000 2.548 1214 V HA -0.201 3.899 4.120 -0.033 0.000 0.249 1214 V C 1.953 178.151 176.094 0.174 0.000 1.055 1214 V CA 1.544 64.006 62.300 0.271 0.000 1.065 1214 V CB -0.377 31.605 31.823 0.266 0.000 0.681 1214 V HN 0.207 nan 8.190 nan 0.000 0.462 1215 E N 0.050 120.307 120.200 0.095 0.000 2.106 1215 E HA -0.220 4.110 4.350 -0.033 0.000 0.192 1215 E C 2.442 179.013 176.600 -0.047 0.000 0.984 1215 E CA 1.034 57.454 56.400 0.033 0.000 0.806 1215 E CB -0.163 29.560 29.700 0.037 0.000 0.750 1215 E HN 0.472 nan 8.360 nan 0.000 0.458 1216 R N 0.283 120.706 120.500 -0.129 0.000 2.080 1216 R HA -0.186 4.134 4.340 -0.033 0.000 0.236 1216 R C 1.752 177.863 176.300 -0.314 0.000 1.137 1216 R CA 1.949 57.859 56.100 -0.318 0.000 0.943 1216 R CB -0.364 29.596 30.300 -0.566 0.000 0.846 1216 R HN 0.235 nan 8.270 nan 0.000 0.431 1217 W N 0.358 121.674 121.300 0.028 0.000 2.467 1217 W HA 0.038 4.683 4.660 -0.025 0.000 0.275 1217 W C 1.588 178.122 176.519 0.025 0.000 1.239 1217 W CA 0.082 57.450 57.345 0.038 0.000 1.266 1217 W CB 0.101 29.592 29.460 0.052 0.000 1.112 1217 W HN 0.083 nan 8.180 nan 0.000 0.576 1218 L N 0.081 121.413 121.223 0.181 0.000 2.769 1218 L HA 0.319 4.639 4.340 -0.033 0.000 0.240 1218 L C 2.299 179.173 176.870 0.006 0.000 1.163 1218 L CA -0.089 54.798 54.840 0.078 0.000 0.962 1218 L CB -0.654 41.413 42.059 0.013 0.000 1.258 1218 L HN -0.065 nan 8.230 nan 0.000 0.513 1219 A N 1.555 124.366 122.820 -0.016 0.000 1.915 1219 A HA -0.189 4.111 4.320 -0.033 0.000 0.220 1219 A C -0.156 177.388 177.584 -0.067 0.000 1.198 1219 A CA 2.022 54.016 52.037 -0.073 0.000 0.647 1219 A CB -1.699 17.249 19.000 -0.086 0.000 0.825 1219 A HN 0.313 nan 8.150 nan 0.000 0.456 1220 P HA -0.045 nan 4.420 nan 0.000 0.225 1220 P C 0.147 177.431 177.300 -0.027 0.000 1.148 1220 P CA 1.306 64.393 63.100 -0.022 0.000 0.779 1220 P CB -0.185 31.520 31.700 0.008 0.000 0.780 1221 N N -1.616 117.066 118.700 -0.031 0.000 2.205 1221 N HA 0.116 4.836 4.740 -0.033 0.000 0.201 1221 N C -0.072 175.402 175.510 -0.061 0.000 1.128 1221 N CA -0.114 52.919 53.050 -0.028 0.000 0.867 1221 N CB -0.050 38.435 38.487 -0.004 0.000 0.996 1221 N HN 0.074 nan 8.380 nan 0.000 0.503 1222 L N 0.794 121.930 121.223 -0.145 0.000 2.462 1222 L HA 0.182 4.502 4.340 -0.033 0.000 0.272 1222 L C 1.340 178.073 176.870 -0.229 0.000 1.166 1222 L CA -0.251 54.408 54.840 -0.302 0.000 0.880 1222 L CB 0.660 42.335 42.059 -0.639 0.000 1.142 1222 L HN 0.232 nan 8.230 nan 0.000 0.473 1223 G N 3.379 112.139 108.800 -0.067 0.000 3.314 1223 G HA2 0.127 4.067 3.960 -0.033 0.000 0.238 1223 G HA3 0.127 4.067 3.960 -0.033 0.000 0.238 1223 G C -0.144 174.822 174.900 0.109 0.000 1.184 1223 G CA 0.059 45.179 45.100 0.035 0.000 0.806 1223 G HN 0.646 nan 8.290 nan 0.000 0.536 1224 Y N -2.701 117.602 120.300 0.006 0.000 2.615 1224 Y HA 0.589 5.124 4.550 -0.026 0.000 0.341 1224 Y C -1.338 174.563 175.900 0.002 0.000 1.089 1224 Y CA -2.395 55.708 58.100 0.004 0.000 1.049 1224 Y CB 0.539 39.002 38.460 0.005 0.000 1.296 1224 Y HN -0.058 nan 8.280 nan 0.000 0.470 1225 D N 2.086 122.564 120.400 0.129 0.000 2.342 1225 D HA 0.463 5.083 4.640 -0.033 0.000 0.260 1225 D C -0.142 176.210 176.300 0.086 0.000 1.278 1225 D CA 0.298 54.324 54.000 0.043 0.000 0.910 1225 D CB 0.779 41.618 40.800 0.065 0.000 1.079 1225 D HN 0.863 nan 8.370 nan 0.000 0.496 1226 A N 3.068 125.841 122.820 -0.079 0.000 2.257 1226 A HA 0.619 4.919 4.320 -0.033 0.000 0.289 1226 A C 0.038 177.633 177.584 0.019 0.000 1.095 1226 A CA -0.335 51.692 52.037 -0.016 0.000 0.836 1226 A CB 0.823 19.724 19.000 -0.164 0.000 1.111 1226 A HN 0.495 nan 8.150 nan 0.000 0.497 1227 D N 0.000 120.424 120.400 0.041 0.000 6.856 1227 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 1227 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1227 D CB 0.000 40.816 40.800 0.027 0.000 0.688 1227 D HN 0.000 nan 8.370 nan 0.000 0.683