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 3cnz_1_A DATA FIRST_RESID 889 DATA SEQUENCE KIRVYCRLRP LCEKEIIAKE RNAIRSVDEF TVEHLWKXXK AKQHMYDRVF DATA SEQUENCE DGNATQDDVF EDTKYLVQSA VDGYNVCIFA YGQTGSGKTF TIYGADSNPG DATA SEQUENCE LTPRAMSELF RIMKKDSNKF SFSLKAYMVE LYQDTLVDLL LPKQAKRLKL DATA SEQUENCE DIKKDSKGMV SVENVTVVSI STYEELKTII QRGSEQRHTT XXXXXXQSSR DATA SEQUENCE SHLIVSVIIE STNLQTQAIA RGKLSFVDLA GSEXXXXXXX XXXXXXXXXX DATA SEQUENCE XNKSLSALGD VISALSSGNQ HIPYRNHKLT MLMSDSLGGN AKTLMFVNIS DATA SEQUENCE PAESNLDETH NSLTYASRVR SIVNDPSKNV SSKEVARLKK LVSYWKEQAG DATA SEQUENCE RKXXXXXLEE IQDE 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 889 K HA 0.000 nan 4.320 nan 0.000 0.191 889 K C 0.000 176.613 176.600 0.022 0.000 0.988 889 K CA 0.000 56.297 56.287 0.016 0.000 0.838 889 K CB 0.000 32.508 32.500 0.013 0.000 1.064 890 I N 2.957 123.539 120.570 0.020 0.000 6.945 890 I HA -0.341 3.829 4.170 -0.001 0.000 0.126 890 I C -0.459 175.664 176.117 0.010 0.000 1.748 890 I CA 0.821 62.136 61.300 0.025 0.000 2.254 890 I CB -0.728 37.304 38.000 0.053 0.000 3.408 890 I HN 0.399 nan 8.210 nan 0.000 0.230 891 R N 0.950 121.446 120.500 -0.007 0.000 2.587 891 R HA 0.143 4.483 4.340 -0.001 0.000 0.268 891 R C -0.153 176.096 176.300 -0.086 0.000 0.978 891 R CA 0.160 56.254 56.100 -0.010 0.000 1.097 891 R CB 0.442 30.738 30.300 -0.007 0.000 0.917 891 R HN 0.171 nan 8.270 nan 0.000 0.414 892 V N 4.191 124.117 119.914 0.021 0.000 2.638 892 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 892 V C -1.071 175.122 176.094 0.165 0.000 1.052 892 V CA -0.794 61.491 62.300 -0.026 0.000 0.885 892 V CB 1.584 33.433 31.823 0.043 0.000 0.999 892 V HN 0.497 nan 8.190 nan 0.000 0.424 893 Y N 2.150 122.205 120.300 -0.408 0.000 2.468 893 Y HA 0.629 5.178 4.550 -0.001 0.000 0.342 893 Y C 0.191 175.851 175.900 -0.399 0.000 1.021 893 Y CA -1.670 56.180 58.100 -0.416 0.000 1.079 893 Y CB 1.872 39.976 38.460 -0.593 0.000 1.226 893 Y HN 0.679 nan 8.280 nan 0.000 0.460 894 C N 5.227 124.400 119.300 -0.211 0.000 2.319 894 C HA 0.674 5.133 4.460 -0.001 0.000 0.323 894 C C -0.328 174.684 174.990 0.035 0.000 1.277 894 C CA -0.666 58.204 59.018 -0.246 0.000 1.517 894 C CB -0.243 27.201 27.740 -0.493 0.000 2.206 894 C HN 0.931 nan 8.230 nan 0.000 0.486 895 R N 5.865 126.460 120.500 0.158 0.000 2.310 895 R HA 0.626 4.965 4.340 -0.001 0.000 0.324 895 R C -1.211 175.144 176.300 0.093 0.000 0.955 895 R CA -0.513 55.732 56.100 0.243 0.000 0.830 895 R CB 0.768 31.267 30.300 0.332 0.000 1.154 895 R HN 0.822 nan 8.270 nan 0.000 0.458 896 L N 5.587 126.853 121.223 0.071 0.000 2.292 896 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 896 L C 0.664 177.532 176.870 -0.003 0.000 1.065 896 L CA -0.615 54.233 54.840 0.013 0.000 0.806 896 L CB 1.186 43.251 42.059 0.009 0.000 1.175 896 L HN 0.593 nan 8.230 nan 0.000 0.431 897 R N 3.982 124.456 120.500 -0.045 0.000 2.700 897 R HA 0.688 5.028 4.340 -0.001 0.000 0.253 897 R C -2.664 173.585 176.300 -0.086 0.000 1.091 897 R CA -1.683 54.358 56.100 -0.099 0.000 1.104 897 R CB 0.951 31.158 30.300 -0.156 0.000 1.202 897 R HN 0.255 nan 8.270 nan 0.000 0.532 898 P HA 0.137 nan 4.420 nan 0.000 0.286 898 P C -0.564 176.694 177.300 -0.071 0.000 1.293 898 P CA -0.495 62.557 63.100 -0.079 0.000 0.770 898 P CB 0.535 32.182 31.700 -0.089 0.000 1.206 899 L N 0.782 121.975 121.223 -0.049 0.000 2.264 899 L HA 0.178 4.518 4.340 -0.001 0.000 0.289 899 L C 1.869 178.715 176.870 -0.040 0.000 1.044 899 L CA -0.756 54.062 54.840 -0.038 0.000 0.807 899 L CB 0.625 42.672 42.059 -0.021 0.000 1.192 899 L HN 0.544 nan 8.230 nan 0.000 0.425 900 C N 0.323 119.598 119.300 -0.042 0.000 2.409 900 C HA -0.068 4.391 4.460 -0.001 0.000 0.305 900 C C 1.035 176.011 174.990 -0.024 0.000 1.488 900 C CA -0.157 58.837 59.018 -0.040 0.000 1.765 900 C CB -1.416 26.302 27.740 -0.036 0.000 1.649 900 C HN 1.000 nan 8.230 nan 0.000 0.581 901 E N -0.886 119.303 120.200 -0.018 0.000 3.547 901 E HA -0.157 4.193 4.350 -0.001 0.000 0.309 901 E C 0.505 177.101 176.600 -0.006 0.000 0.855 901 E CA 1.037 57.431 56.400 -0.010 0.000 1.122 901 E CB -1.515 28.180 29.700 -0.009 0.000 1.569 901 E HN 0.732 nan 8.360 nan 0.000 0.429 902 K N -0.021 120.375 120.400 -0.007 0.000 2.374 902 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 902 K C 1.421 178.020 176.600 -0.001 0.000 1.040 902 K CA 0.059 56.345 56.287 -0.003 0.000 1.085 902 K CB 0.726 33.224 32.500 -0.003 0.000 0.873 902 K HN 0.086 nan 8.250 nan 0.000 0.539 903 E N 0.590 120.788 120.200 -0.004 0.000 2.065 903 E HA -0.007 4.343 4.350 -0.001 0.000 0.191 903 E C 1.708 178.309 176.600 0.002 0.000 0.960 903 E CA 0.517 56.916 56.400 -0.001 0.000 0.824 903 E CB -0.123 29.574 29.700 -0.005 0.000 0.793 903 E HN 0.055 nan 8.360 nan 0.000 0.459 904 I N 1.469 122.039 120.570 0.000 0.000 2.928 904 I HA -0.059 4.111 4.170 -0.001 0.000 0.266 904 I C 1.939 178.058 176.117 0.004 0.000 1.234 904 I CA 0.487 61.789 61.300 0.003 0.000 1.483 904 I CB -0.085 37.916 38.000 0.001 0.000 1.097 904 I HN 0.016 nan 8.210 nan 0.000 0.455 905 I N 0.442 121.014 120.570 0.003 0.000 2.286 905 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 905 I C 1.990 178.110 176.117 0.005 0.000 1.104 905 I CA 1.330 62.633 61.300 0.004 0.000 1.397 905 I CB -0.436 37.566 38.000 0.003 0.000 1.072 905 I HN 0.286 nan 8.210 nan 0.000 0.417 906 A N 0.819 123.642 122.820 0.006 0.000 2.379 906 A HA 0.046 4.365 4.320 -0.001 0.000 0.236 906 A C 1.120 178.710 177.584 0.009 0.000 1.272 906 A CA -0.073 51.969 52.037 0.008 0.000 0.886 906 A CB -0.429 18.576 19.000 0.008 0.000 0.962 906 A HN 0.509 nan 8.150 nan 0.000 0.504 907 K N 0.031 120.436 120.400 0.008 0.000 3.003 907 K HA -0.219 4.100 4.320 -0.001 0.000 0.257 907 K C -0.454 176.153 176.600 0.011 0.000 0.958 907 K CA 1.179 57.471 56.287 0.009 0.000 0.707 907 K CB -1.660 30.845 32.500 0.009 0.000 1.279 907 K HN 0.393 nan 8.250 nan 0.000 0.479 908 E N 1.454 121.660 120.200 0.011 0.000 2.447 908 E HA 0.064 4.414 4.350 -0.001 0.000 0.259 908 E C 0.611 177.221 176.600 0.015 0.000 1.196 908 E CA 0.298 56.706 56.400 0.014 0.000 0.995 908 E CB 0.530 30.237 29.700 0.013 0.000 0.974 908 E HN 0.582 nan 8.360 nan 0.000 0.465 909 R N 0.558 121.070 120.500 0.020 0.000 2.867 909 R HA 0.444 4.783 4.340 -0.001 0.000 0.268 909 R C -0.676 175.639 176.300 0.024 0.000 1.014 909 R CA -0.940 55.173 56.100 0.022 0.000 0.946 909 R CB 0.234 30.550 30.300 0.026 0.000 1.208 909 R HN 0.125 nan 8.270 nan 0.000 0.477 910 N N 0.282 118.996 118.700 0.024 0.000 2.402 910 N HA 0.161 4.901 4.740 -0.001 0.000 0.259 910 N C 0.320 175.854 175.510 0.039 0.000 1.167 910 N CA 0.165 53.230 53.050 0.025 0.000 0.949 910 N CB 1.489 39.989 38.487 0.021 0.000 1.212 910 N HN 0.711 nan 8.380 nan 0.000 0.493 911 A N 3.145 125.991 122.820 0.043 0.000 1.984 911 A HA 0.124 4.443 4.320 -0.001 0.000 0.214 911 A C 0.802 178.435 177.584 0.081 0.000 1.173 911 A CA 0.445 52.525 52.037 0.070 0.000 0.673 911 A CB -0.255 18.790 19.000 0.075 0.000 0.830 911 A HN 0.699 nan 8.150 nan 0.000 0.453 912 I N -2.202 118.389 120.570 0.036 0.000 2.412 912 I HA 0.844 5.014 4.170 -0.001 0.000 0.296 912 I C -0.555 175.580 176.117 0.029 0.000 0.987 912 I CA -1.042 60.269 61.300 0.019 0.000 1.180 912 I CB 1.666 39.627 38.000 -0.064 0.000 1.340 912 I HN 0.037 nan 8.210 nan 0.000 0.455 913 R N 3.531 124.061 120.500 0.050 0.000 2.837 913 R HA 0.470 4.810 4.340 -0.001 0.000 0.271 913 R C -1.047 175.280 176.300 0.045 0.000 0.993 913 R CA -0.606 55.520 56.100 0.043 0.000 0.931 913 R CB 2.058 32.387 30.300 0.048 0.000 1.206 913 R HN 0.770 nan 8.270 nan 0.000 0.474 914 S N 2.755 118.475 115.700 0.033 0.000 2.473 914 S HA 0.192 4.661 4.470 -0.001 0.000 0.312 914 S C 0.840 175.458 174.600 0.029 0.000 1.087 914 S CA -0.636 57.581 58.200 0.028 0.000 1.077 914 S CB 0.144 63.353 63.200 0.016 0.000 1.065 914 S HN 0.426 nan 8.310 nan 0.000 0.510 915 V N 4.153 124.091 119.914 0.039 0.000 2.216 915 V HA -0.024 4.096 4.120 -0.001 0.000 0.243 915 V C 1.109 177.222 176.094 0.032 0.000 1.044 915 V CA 2.147 64.470 62.300 0.037 0.000 0.995 915 V CB -0.611 31.238 31.823 0.043 0.000 0.633 915 V HN 0.982 nan 8.190 nan 0.000 0.446 916 D N -2.254 118.169 120.400 0.038 0.000 2.758 916 D HA 0.194 4.833 4.640 -0.001 0.000 0.279 916 D C 0.320 176.609 176.300 -0.018 0.000 1.111 916 D CA -0.730 53.294 54.000 0.039 0.000 1.109 916 D CB 0.325 41.183 40.800 0.096 0.000 1.428 916 D HN 0.165 nan 8.370 nan 0.000 0.586 917 E N -1.147 119.007 120.200 -0.077 0.000 2.533 917 E HA 0.020 4.370 4.350 -0.001 0.000 0.203 917 E C 0.115 176.254 176.600 -0.768 0.000 1.101 917 E CA 0.688 56.845 56.400 -0.405 0.000 0.894 917 E CB -0.279 29.141 29.700 -0.467 0.000 0.843 917 E HN 0.347 nan 8.360 nan 0.000 0.552 918 F N -1.173 118.708 119.950 -0.115 0.000 2.570 918 F HA 0.108 4.635 4.527 -0.000 0.000 0.290 918 F C 0.995 176.762 175.800 -0.056 0.000 0.910 918 F CA -0.039 57.897 58.000 -0.106 0.000 1.119 918 F CB 0.514 39.456 39.000 -0.098 0.000 0.922 918 F HN -0.263 nan 8.300 nan 0.000 0.703 919 T N 1.496 116.124 114.554 0.123 0.000 2.929 919 T HA 0.622 4.971 4.350 -0.001 0.000 0.284 919 T C -0.874 173.877 174.700 0.085 0.000 1.014 919 T CA -0.531 61.620 62.100 0.084 0.000 1.051 919 T CB 2.544 71.448 68.868 0.061 0.000 1.028 919 T HN -0.078 nan 8.240 nan 0.000 0.485 920 V N 0.791 120.779 119.914 0.123 0.000 3.102 920 V HA 0.841 4.960 4.120 -0.001 0.000 0.312 920 V C -1.442 174.758 176.094 0.176 0.000 1.135 920 V CA -0.750 61.628 62.300 0.131 0.000 1.022 920 V CB 2.054 33.961 31.823 0.139 0.000 1.056 920 V HN 1.039 nan 8.190 nan 0.000 0.436 921 E N 3.520 123.824 120.200 0.174 0.000 2.375 921 E HA 0.561 4.911 4.350 -0.001 0.000 0.280 921 E C -2.158 174.606 176.600 0.272 0.000 0.972 921 E CA -0.602 55.931 56.400 0.221 0.000 0.782 921 E CB 1.936 31.704 29.700 0.113 0.000 1.229 921 E HN 1.066 nan 8.360 nan 0.000 0.439 922 H N 2.153 121.260 119.070 0.061 0.000 3.042 922 H HA 0.296 4.852 4.556 -0.000 0.000 0.346 922 H C -1.054 174.309 175.328 0.059 0.000 1.294 922 H CA -0.974 55.099 56.048 0.042 0.000 1.141 922 H CB 0.263 30.028 29.762 0.006 0.000 1.872 922 H HN 0.574 nan 8.280 nan 0.000 0.541 923 L N -0.414 120.795 121.223 -0.024 0.000 2.361 923 L HA 0.411 4.750 4.340 -0.001 0.000 0.278 923 L C -0.108 176.789 176.870 0.045 0.000 1.113 923 L CA -0.437 54.393 54.840 -0.016 0.000 0.849 923 L CB 0.790 42.889 42.059 0.067 0.000 1.155 923 L HN 0.492 nan 8.230 nan 0.000 0.452 924 W N 2.760 123.900 121.300 -0.265 0.000 2.481 924 W HA 0.390 5.049 4.660 -0.001 0.000 0.369 924 W C 0.481 176.927 176.519 -0.121 0.000 1.235 924 W CA -1.093 56.117 57.345 -0.226 0.000 1.344 924 W CB 1.592 30.895 29.460 -0.261 0.000 1.360 924 W HN 0.461 nan 8.180 nan 0.000 0.658 929 A N 0.958 123.772 122.820 -0.009 0.000 2.303 929 A HA 0.558 4.878 4.320 -0.001 0.000 0.317 929 A C -0.952 176.591 177.584 -0.068 0.000 1.149 929 A CA -0.395 51.617 52.037 -0.043 0.000 0.822 929 A CB 0.856 19.845 19.000 -0.019 0.000 1.131 929 A HN 0.540 nan 8.150 nan 0.000 0.493 930 K N 1.620 121.926 120.400 -0.156 0.000 2.265 930 K HA 0.326 4.645 4.320 -0.001 0.000 0.267 930 K C -0.675 175.849 176.600 -0.126 0.000 0.994 930 K CA -0.164 56.022 56.287 -0.168 0.000 0.860 930 K CB 0.729 33.094 32.500 -0.226 0.000 1.099 930 K HN 0.824 nan 8.250 nan 0.000 0.448 931 Q N 2.581 122.270 119.800 -0.185 0.000 2.257 931 Q HA 0.229 4.568 4.340 -0.001 0.000 0.255 931 Q C -1.216 174.597 176.000 -0.312 0.000 0.920 931 Q CA -0.706 55.021 55.803 -0.127 0.000 0.927 931 Q CB 1.340 30.034 28.738 -0.074 0.000 1.229 931 Q HN 0.565 nan 8.270 nan 0.000 0.433 932 H N 1.240 120.280 119.070 -0.050 0.000 2.538 932 H HA 0.466 5.022 4.556 -0.000 0.000 0.353 932 H C -0.695 174.429 175.328 -0.340 0.000 1.109 932 H CA -0.483 55.446 56.048 -0.198 0.000 1.192 932 H CB 1.325 30.996 29.762 -0.151 0.000 1.555 932 H HN 0.401 nan 8.280 nan 0.000 0.518 933 M N 2.410 121.761 119.600 -0.416 0.000 2.508 933 M HA 0.475 4.955 4.480 -0.001 0.000 0.327 933 M C -1.287 174.520 176.300 -0.821 0.000 1.160 933 M CA -0.547 54.515 55.300 -0.397 0.000 0.980 933 M CB 1.454 33.936 32.600 -0.197 0.000 1.693 933 M HN 0.521 nan 8.290 nan 0.000 0.452 934 Y N -0.878 119.449 120.300 0.046 0.000 2.677 934 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 934 Y C 0.180 176.115 175.900 0.059 0.000 1.154 934 Y CA -1.073 57.036 58.100 0.016 0.000 1.070 934 Y CB 0.935 39.365 38.460 -0.051 0.000 1.294 934 Y HN 0.639 nan 8.280 nan 0.000 0.475 935 D N -0.012 120.526 120.400 0.231 0.000 2.348 935 D HA 0.069 4.708 4.640 -0.001 0.000 0.216 935 D C 0.219 176.480 176.300 -0.065 0.000 0.970 935 D CA 1.132 55.241 54.000 0.181 0.000 0.889 935 D CB 0.372 41.309 40.800 0.227 0.000 0.912 935 D HN 0.211 nan 8.370 nan 0.000 0.524 936 R N -1.146 119.173 120.500 -0.302 0.000 2.765 936 R HA 0.521 4.861 4.340 -0.001 0.000 0.277 936 R C -2.485 173.390 176.300 -0.709 0.000 1.028 936 R CA -0.721 54.888 56.100 -0.818 0.000 0.860 936 R CB 0.873 30.347 30.300 -1.377 0.000 1.270 936 R HN -0.198 nan 8.270 nan 0.000 0.484 937 V N 2.788 122.165 119.914 -0.894 0.000 2.817 937 V HA 0.579 4.698 4.120 -0.001 0.000 0.303 937 V C -1.504 174.210 176.094 -0.635 0.000 1.151 937 V CA -0.594 61.351 62.300 -0.592 0.000 0.929 937 V CB 1.930 33.618 31.823 -0.224 0.000 1.030 937 V HN 0.587 nan 8.190 nan 0.000 0.427 938 F N 3.404 123.313 119.950 -0.068 0.000 2.427 938 F HA 0.508 5.035 4.527 -0.000 0.000 0.348 938 F C 0.528 176.316 175.800 -0.020 0.000 1.125 938 F CA -1.353 56.626 58.000 -0.035 0.000 0.989 938 F CB 1.169 40.179 39.000 0.018 0.000 1.165 938 F HN 0.690 nan 8.300 nan 0.000 0.442 939 D N 0.855 121.344 120.400 0.149 0.000 2.349 939 D HA 0.119 4.758 4.640 -0.001 0.000 0.239 939 D C 1.586 177.930 176.300 0.072 0.000 1.315 939 D CA -0.246 53.802 54.000 0.079 0.000 0.937 939 D CB 0.301 41.131 40.800 0.051 0.000 1.133 939 D HN 0.601 nan 8.370 nan 0.000 0.489 940 G N -0.884 107.933 108.800 0.028 0.000 2.586 940 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.215 940 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.215 940 G C 1.025 175.921 174.900 -0.007 0.000 1.128 940 G CA 0.214 45.311 45.100 -0.005 0.000 0.774 940 G HN 0.428 nan 8.290 nan 0.000 0.543 941 N N 1.093 119.805 118.700 0.020 0.000 2.305 941 N HA 0.065 4.804 4.740 -0.001 0.000 0.179 941 N C 1.475 177.002 175.510 0.027 0.000 1.019 941 N CA 0.588 53.650 53.050 0.020 0.000 0.869 941 N CB -0.387 38.117 38.487 0.027 0.000 1.000 941 N HN 0.223 nan 8.380 nan 0.000 0.431 942 A N 2.110 124.962 122.820 0.052 0.000 2.581 942 A HA 0.085 4.405 4.320 -0.001 0.000 0.257 942 A C 1.018 178.584 177.584 -0.029 0.000 1.022 942 A CA 0.395 52.447 52.037 0.026 0.000 0.812 942 A CB -0.600 18.444 19.000 0.073 0.000 0.918 942 A HN 0.415 nan 8.150 nan 0.000 0.516 943 T N 1.012 115.553 114.554 -0.021 0.000 2.816 943 T HA 0.262 4.612 4.350 -0.001 0.000 0.282 943 T C 1.073 175.755 174.700 -0.031 0.000 0.993 943 T CA -0.255 61.848 62.100 0.005 0.000 0.994 943 T CB 0.625 69.503 68.868 0.018 0.000 1.025 943 T HN 0.608 nan 8.240 nan 0.000 0.529 944 Q N 0.319 120.120 119.800 0.002 0.000 2.181 944 Q HA -0.138 4.201 4.340 -0.001 0.000 0.205 944 Q C 1.799 177.799 176.000 -0.000 0.000 0.980 944 Q CA 2.052 57.830 55.803 -0.041 0.000 0.862 944 Q CB -0.671 28.003 28.738 -0.107 0.000 0.905 944 Q HN 0.937 nan 8.270 nan 0.000 0.429 945 D N 0.648 121.057 120.400 0.015 0.000 2.117 945 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 945 D C 1.252 177.600 176.300 0.080 0.000 0.982 945 D CA 1.148 55.192 54.000 0.074 0.000 0.828 945 D CB 0.175 41.005 40.800 0.050 0.000 0.967 945 D HN 0.097 nan 8.370 nan 0.000 0.464 946 D N -0.055 120.347 120.400 0.003 0.000 2.087 946 D HA -0.144 4.495 4.640 -0.001 0.000 0.192 946 D C 2.377 178.619 176.300 -0.096 0.000 0.993 946 D CA 1.133 55.118 54.000 -0.025 0.000 0.828 946 D CB -0.529 40.233 40.800 -0.064 0.000 0.968 946 D HN 0.159 nan 8.370 nan 0.000 0.448 947 V N 1.107 120.822 119.914 -0.331 0.000 2.282 947 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 947 V C 2.272 178.414 176.094 0.080 0.000 1.057 947 V CA 1.522 63.583 62.300 -0.399 0.000 1.032 947 V CB -0.634 30.951 31.823 -0.396 0.000 0.645 947 V HN 0.087 nan 8.190 nan 0.000 0.447 948 F N 0.994 120.937 119.950 -0.012 0.000 2.407 948 F HA -0.063 4.463 4.527 -0.000 0.000 0.299 948 F C 2.234 178.100 175.800 0.111 0.000 1.097 948 F CA 1.605 59.641 58.000 0.059 0.000 1.422 948 F CB -0.132 38.869 39.000 0.002 0.000 1.067 948 F HN 0.157 nan 8.300 nan 0.000 0.539 949 E N 0.464 120.691 120.200 0.045 0.000 2.110 949 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 949 E C 1.576 178.186 176.600 0.017 0.000 0.988 949 E CA 1.858 58.268 56.400 0.016 0.000 0.804 949 E CB -0.313 29.436 29.700 0.082 0.000 0.745 949 E HN 0.359 nan 8.360 nan 0.000 0.458 950 D N -1.558 118.927 120.400 0.142 0.000 2.350 950 D HA 0.040 4.680 4.640 -0.001 0.000 0.213 950 D C 0.817 177.372 176.300 0.426 0.000 1.031 950 D CA 0.685 54.860 54.000 0.291 0.000 0.861 950 D CB 0.472 41.486 40.800 0.356 0.000 0.926 950 D HN 0.184 nan 8.370 nan 0.000 0.520 951 T N -0.274 114.388 114.554 0.179 0.000 3.015 951 T HA 0.014 4.364 4.350 -0.001 0.000 0.250 951 T C 1.740 176.243 174.700 -0.329 0.000 1.057 951 T CA -0.180 61.918 62.100 -0.004 0.000 1.066 951 T CB 0.920 69.856 68.868 0.113 0.000 0.959 951 T HN 0.024 nan 8.240 nan 0.000 0.488 952 K N 1.385 121.477 120.400 -0.512 0.000 2.117 952 K HA -0.300 4.019 4.320 -0.001 0.000 0.215 952 K C 2.149 178.609 176.600 -0.234 0.000 1.053 952 K CA 2.339 58.250 56.287 -0.626 0.000 0.935 952 K CB -0.464 31.696 32.500 -0.568 0.000 0.719 952 K HN 0.657 nan 8.250 nan 0.000 0.460 953 Y N 0.055 120.280 120.300 -0.125 0.000 2.193 953 Y HA -0.226 4.323 4.550 -0.000 0.000 0.285 953 Y C 1.686 177.562 175.900 -0.039 0.000 1.166 953 Y CA 0.769 58.837 58.100 -0.054 0.000 1.181 953 Y CB -0.550 37.890 38.460 -0.035 0.000 0.976 953 Y HN -0.043 nan 8.280 nan 0.000 0.520 954 L N 0.594 121.265 121.223 -0.920 0.000 2.043 954 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 954 L C 2.652 179.395 176.870 -0.211 0.000 1.075 954 L CA 1.520 56.006 54.840 -0.591 0.000 0.752 954 L CB -1.642 40.051 42.059 -0.610 0.000 0.891 954 L HN 0.355 nan 8.230 nan 0.000 0.432 955 V N -0.129 119.706 119.914 -0.132 0.000 2.250 955 V HA -0.371 3.749 4.120 -0.001 0.000 0.250 955 V C 2.693 178.799 176.094 0.020 0.000 1.060 955 V CA 2.178 64.480 62.300 0.003 0.000 1.030 955 V CB -0.701 31.172 31.823 0.084 0.000 0.643 955 V HN 0.441 nan 8.190 nan 0.000 0.445 956 Q N 0.398 120.215 119.800 0.030 0.000 2.050 956 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 956 Q C 2.306 178.355 176.000 0.082 0.000 0.980 956 Q CA 2.323 58.162 55.803 0.060 0.000 0.840 956 Q CB -0.486 28.302 28.738 0.083 0.000 0.898 956 Q HN 0.652 nan 8.270 nan 0.000 0.424 957 S N 0.419 116.175 115.700 0.093 0.000 2.374 957 S HA -0.253 4.217 4.470 -0.001 0.000 0.227 957 S C 1.965 176.683 174.600 0.197 0.000 1.037 957 S CA 1.177 59.485 58.200 0.180 0.000 1.024 957 S CB -0.806 62.430 63.200 0.060 0.000 0.861 957 S HN 0.620 nan 8.310 nan 0.000 0.456 958 A N 1.409 124.281 122.820 0.086 0.000 1.883 958 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 958 A C 2.496 180.114 177.584 0.057 0.000 1.186 958 A CA 1.934 54.011 52.037 0.068 0.000 0.624 958 A CB -1.139 17.876 19.000 0.025 0.000 0.822 958 A HN 0.625 nan 8.150 nan 0.000 0.444 959 V N -1.537 118.405 119.914 0.047 0.000 2.515 959 V HA -0.148 3.972 4.120 -0.001 0.000 0.250 959 V C 1.468 177.542 176.094 -0.034 0.000 1.058 959 V CA 2.504 64.819 62.300 0.025 0.000 1.064 959 V CB -0.819 31.035 31.823 0.052 0.000 0.675 959 V HN 0.416 nan 8.190 nan 0.000 0.461 960 D N 1.439 121.842 120.400 0.005 0.000 2.378 960 D HA 0.136 4.776 4.640 -0.001 0.000 0.222 960 D C 1.609 177.849 176.300 -0.100 0.000 0.980 960 D CA 1.422 55.405 54.000 -0.029 0.000 0.907 960 D CB 0.029 40.876 40.800 0.078 0.000 0.899 960 D HN 0.917 nan 8.370 nan 0.000 0.527 961 G N -0.105 108.651 108.800 -0.072 0.000 2.173 961 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.174 961 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.174 961 G C -0.426 174.380 174.900 -0.157 0.000 1.025 961 G CA -0.562 44.464 45.100 -0.124 0.000 0.706 961 G HN 0.203 nan 8.290 nan 0.000 0.499 962 Y N -0.358 119.933 120.300 -0.016 0.000 2.528 962 Y HA 0.666 5.216 4.550 -0.001 0.000 0.335 962 Y C 0.403 176.291 175.900 -0.020 0.000 1.093 962 Y CA -1.653 56.440 58.100 -0.012 0.000 1.134 962 Y CB 1.722 40.178 38.460 -0.006 0.000 1.253 962 Y HN 0.110 nan 8.280 nan 0.000 0.478 963 N N 1.354 120.174 118.700 0.201 0.000 2.558 963 N HA 0.280 5.020 4.740 -0.001 0.000 0.233 963 N C -1.573 173.960 175.510 0.038 0.000 1.038 963 N CA -0.046 53.054 53.050 0.084 0.000 0.934 963 N CB 0.250 38.773 38.487 0.060 0.000 1.175 963 N HN 0.325 nan 8.380 nan 0.000 0.512 964 V N 2.519 122.429 119.914 -0.006 0.000 2.607 964 V HA 0.348 4.468 4.120 -0.001 0.000 0.289 964 V C 0.197 176.218 176.094 -0.122 0.000 1.053 964 V CA -0.749 61.498 62.300 -0.089 0.000 0.996 964 V CB 1.084 32.825 31.823 -0.137 0.000 0.995 964 V HN 0.751 nan 8.190 nan 0.000 0.476 965 C N 7.010 126.230 119.300 -0.133 0.000 2.505 965 C HA 0.655 5.115 4.460 -0.001 0.000 0.342 965 C C -0.779 174.153 174.990 -0.097 0.000 1.121 965 C CA -0.543 58.409 59.018 -0.111 0.000 1.306 965 C CB -0.271 27.452 27.740 -0.028 0.000 1.897 965 C HN 0.823 nan 8.230 nan 0.000 0.446 966 I N 7.510 127.970 120.570 -0.183 0.000 2.411 966 I HA 0.513 4.683 4.170 -0.001 0.000 0.284 966 I C -0.187 175.996 176.117 0.110 0.000 1.012 966 I CA -0.263 60.976 61.300 -0.102 0.000 1.119 966 I CB 0.733 38.562 38.000 -0.285 0.000 1.261 966 I HN 0.706 nan 8.210 nan 0.000 0.448 967 F N 4.805 124.771 119.950 0.026 0.000 2.618 967 F HA 0.990 5.517 4.527 -0.001 0.000 0.332 967 F C -0.663 175.241 175.800 0.173 0.000 1.061 967 F CA -0.962 57.092 58.000 0.090 0.000 0.974 967 F CB 1.562 40.604 39.000 0.070 0.000 1.310 967 F HN 0.348 nan 8.300 nan 0.000 0.491 968 A N 1.548 124.453 122.820 0.142 0.000 2.393 968 A HA 0.684 5.003 4.320 -0.001 0.000 0.306 968 A C -2.418 175.273 177.584 0.179 0.000 1.050 968 A CA -0.607 51.463 52.037 0.055 0.000 0.724 968 A CB 1.061 20.127 19.000 0.111 0.000 1.248 968 A HN 0.895 nan 8.150 nan 0.000 0.424 969 Y N 0.911 121.196 120.300 -0.025 0.000 2.409 969 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 969 Y C 0.216 176.129 175.900 0.023 0.000 0.973 969 Y CA 0.015 58.144 58.100 0.049 0.000 1.064 969 Y CB 2.113 40.599 38.460 0.043 0.000 1.207 969 Y HN 1.387 nan 8.280 nan 0.000 0.452 970 G N 4.679 113.576 108.800 0.161 0.000 2.340 970 G HA2 0.252 4.211 3.960 -0.001 0.000 0.298 970 G HA3 0.252 4.211 3.960 -0.001 0.000 0.298 970 G C -1.997 172.915 174.900 0.021 0.000 1.498 970 G CA -1.018 44.175 45.100 0.155 0.000 0.847 970 G HN 0.810 nan 8.290 nan 0.000 0.594 971 Q N -0.098 119.728 119.800 0.043 0.000 2.443 971 Q HA 0.450 4.790 4.340 -0.001 0.000 0.232 971 Q C -0.118 175.877 176.000 -0.008 0.000 1.026 971 Q CA 0.106 55.915 55.803 0.010 0.000 0.924 971 Q CB 0.489 29.247 28.738 0.032 0.000 1.256 971 Q HN 0.385 nan 8.270 nan 0.000 0.519 972 T N 1.431 115.974 114.554 -0.019 0.000 2.866 972 T HA 0.277 4.627 4.350 -0.001 0.000 0.293 972 T C 0.928 175.618 174.700 -0.017 0.000 1.005 972 T CA 1.102 63.188 62.100 -0.024 0.000 1.162 972 T CB -0.132 68.721 68.868 -0.025 0.000 0.968 972 T HN 0.941 nan 8.240 nan 0.000 0.530 973 G N 2.472 111.259 108.800 -0.021 0.000 2.176 973 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.232 973 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.232 973 G C 1.144 176.025 174.900 -0.032 0.000 0.986 973 G CA 0.597 45.680 45.100 -0.027 0.000 0.643 973 G HN 0.984 nan 8.290 nan 0.000 0.522 974 S N -0.388 115.301 115.700 -0.018 0.000 2.496 974 S HA 0.434 4.904 4.470 -0.001 0.000 0.224 974 S C 1.992 176.576 174.600 -0.027 0.000 0.996 974 S CA 1.499 59.688 58.200 -0.018 0.000 0.927 974 S CB 0.351 63.556 63.200 0.008 0.000 0.774 974 S HN 2.344 nan 8.310 nan 0.000 0.524 975 G N 0.990 109.783 108.800 -0.011 0.000 2.164 975 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.154 975 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.154 975 G C 0.666 175.614 174.900 0.080 0.000 1.014 975 G CA 0.114 45.223 45.100 0.016 0.000 0.683 975 G HN 0.419 nan 8.290 nan 0.000 0.500 976 K N -0.056 120.380 120.400 0.059 0.000 1.987 976 K HA -0.099 4.220 4.320 -0.001 0.000 0.216 976 K C 2.496 179.140 176.600 0.073 0.000 1.051 976 K CA 2.043 58.367 56.287 0.062 0.000 0.942 976 K CB -0.494 32.042 32.500 0.060 0.000 0.722 976 K HN 0.247 nan 8.250 nan 0.000 0.444 977 T N 1.195 115.806 114.554 0.095 0.000 2.759 977 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 977 T C 1.506 176.277 174.700 0.118 0.000 1.042 977 T CA 1.265 63.446 62.100 0.134 0.000 1.140 977 T CB -0.351 68.570 68.868 0.089 0.000 0.864 977 T HN 0.210 nan 8.240 nan 0.000 0.455 978 F N 1.785 121.712 119.950 -0.038 0.000 2.216 978 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 978 F C 2.286 178.027 175.800 -0.098 0.000 1.085 978 F CA 1.134 59.098 58.000 -0.059 0.000 1.326 978 F CB -0.470 38.490 39.000 -0.068 0.000 1.027 978 F HN 0.065 nan 8.300 nan 0.000 0.497 979 T N 0.764 115.366 114.554 0.080 0.000 2.894 979 T HA -0.010 4.339 4.350 -0.001 0.000 0.258 979 T C 2.038 176.574 174.700 -0.273 0.000 1.043 979 T CA 1.153 63.168 62.100 -0.141 0.000 1.141 979 T CB -0.024 68.687 68.868 -0.261 0.000 0.873 979 T HN 0.078 nan 8.240 nan 0.000 0.449 980 I N -0.272 120.175 120.570 -0.205 0.000 2.333 980 I HA 0.039 4.209 4.170 -0.001 0.000 0.246 980 I C 1.688 177.479 176.117 -0.543 0.000 1.106 980 I CA 1.567 62.681 61.300 -0.311 0.000 1.411 980 I CB -0.813 37.043 38.000 -0.239 0.000 1.082 980 I HN 0.299 nan 8.210 nan 0.000 0.420 981 Y N 0.436 120.638 120.300 -0.163 0.000 2.609 981 Y HA 0.439 4.989 4.550 -0.000 0.000 0.281 981 Y C 1.617 177.355 175.900 -0.269 0.000 1.132 981 Y CA 0.537 58.517 58.100 -0.200 0.000 1.264 981 Y CB -0.391 37.985 38.460 -0.140 0.000 1.325 981 Y HN 0.218 nan 8.280 nan 0.000 0.514 982 G N 0.814 109.500 108.800 -0.191 0.000 2.860 982 G HA2 0.039 3.999 3.960 -0.001 0.000 0.553 982 G HA3 0.039 3.999 3.960 -0.001 0.000 0.553 982 G C -0.208 174.545 174.900 -0.245 0.000 1.439 982 G CA -0.630 44.180 45.100 -0.483 0.000 0.879 982 G HN 0.639 nan 8.290 nan 0.000 0.545 983 A N -0.605 122.061 122.820 -0.256 0.000 2.274 983 A HA 0.731 5.051 4.320 -0.001 0.000 0.297 983 A C 1.342 178.876 177.584 -0.083 0.000 1.191 983 A CA 0.949 52.943 52.037 -0.071 0.000 0.889 983 A CB 0.185 19.196 19.000 0.018 0.000 1.294 983 A HN 0.957 nan 8.150 nan 0.000 0.506 984 D N 0.265 120.639 120.400 -0.045 0.000 2.126 984 D HA -0.098 4.542 4.640 -0.001 0.000 0.190 984 D C 0.816 177.074 176.300 -0.070 0.000 1.001 984 D CA 2.091 56.054 54.000 -0.061 0.000 0.841 984 D CB -0.334 40.434 40.800 -0.053 0.000 0.949 984 D HN 0.456 nan 8.370 nan 0.000 0.446 985 S N 0.300 115.966 115.700 -0.055 0.000 2.562 985 S HA 0.277 4.746 4.470 -0.001 0.000 0.275 985 S C 0.155 174.704 174.600 -0.086 0.000 1.281 985 S CA -0.870 57.298 58.200 -0.053 0.000 1.045 985 S CB 1.281 64.469 63.200 -0.020 0.000 0.962 985 S HN 0.264 nan 8.310 nan 0.000 0.503 986 N N 1.379 120.025 118.700 -0.091 0.000 2.667 986 N HA -0.103 4.637 4.740 -0.001 0.000 0.263 986 N C -2.850 172.513 175.510 -0.244 0.000 1.038 986 N CA 0.102 53.073 53.050 -0.132 0.000 0.749 986 N CB -0.947 37.494 38.487 -0.077 0.000 0.892 986 N HN 0.404 nan 8.380 nan 0.000 0.546 987 P HA 0.227 nan 4.420 nan 0.000 0.272 987 P C 0.952 178.065 177.300 -0.311 0.000 1.223 987 P CA -0.040 62.910 63.100 -0.250 0.000 0.784 987 P CB 0.468 32.048 31.700 -0.200 0.000 0.923 988 G N 0.683 109.286 108.800 -0.328 0.000 2.546 988 G HA2 0.167 4.127 3.960 -0.001 0.000 0.239 988 G HA3 0.167 4.127 3.960 -0.001 0.000 0.239 988 G C 0.983 175.709 174.900 -0.289 0.000 1.476 988 G CA -0.579 44.323 45.100 -0.329 0.000 1.064 988 G HN 0.410 nan 8.290 nan 0.000 0.561 989 L N -0.476 120.611 121.223 -0.227 0.000 2.027 989 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 989 L C 3.301 180.027 176.870 -0.241 0.000 1.074 989 L CA 1.749 56.558 54.840 -0.051 0.000 0.745 989 L CB -0.862 41.273 42.059 0.125 0.000 0.898 989 L HN 0.543 nan 8.230 nan 0.000 0.433 990 T N 0.446 114.608 114.554 -0.654 0.000 2.555 990 T HA -0.147 4.203 4.350 -0.001 0.000 0.264 990 T C -0.449 173.929 174.700 -0.536 0.000 1.083 990 T CA 1.760 63.202 62.100 -1.097 0.000 1.179 990 T CB -1.734 66.431 68.868 -1.173 0.000 0.863 990 T HN 0.286 nan 8.240 nan 0.000 0.412 991 P HA -0.176 nan 4.420 nan 0.000 0.216 991 P C 1.345 178.502 177.300 -0.239 0.000 1.154 991 P CA 1.610 64.566 63.100 -0.241 0.000 0.865 991 P CB -0.126 31.451 31.700 -0.205 0.000 0.789 992 R N -0.367 119.888 120.500 -0.408 0.000 2.115 992 R HA 0.045 4.385 4.340 -0.001 0.000 0.226 992 R C 2.614 178.619 176.300 -0.491 0.000 1.100 992 R CA 1.264 56.958 56.100 -0.676 0.000 0.980 992 R CB -0.828 28.619 30.300 -1.420 0.000 0.875 992 R HN 0.176 nan 8.270 nan 0.000 0.445 993 A N 0.843 123.565 122.820 -0.163 0.000 1.898 993 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 993 A C 2.010 179.695 177.584 0.170 0.000 1.181 993 A CA 1.057 53.251 52.037 0.261 0.000 0.620 993 A CB -0.194 19.066 19.000 0.432 0.000 0.819 993 A HN 0.083 nan 8.150 nan 0.000 0.442 994 M N -0.089 119.555 119.600 0.072 0.000 2.374 994 M HA -0.029 4.450 4.480 -0.001 0.000 0.264 994 M C 2.173 178.637 176.300 0.273 0.000 1.067 994 M CA 1.167 56.579 55.300 0.187 0.000 1.103 994 M CB -1.447 31.226 32.600 0.121 0.000 1.402 994 M HN 0.396 nan 8.290 nan 0.000 0.444 995 S N 0.056 115.832 115.700 0.126 0.000 2.348 995 S HA -0.063 4.407 4.470 -0.001 0.000 0.219 995 S C 1.774 176.391 174.600 0.029 0.000 1.033 995 S CA 0.749 58.946 58.200 -0.004 0.000 0.974 995 S CB 0.103 63.263 63.200 -0.068 0.000 0.868 995 S HN 0.379 nan 8.310 nan 0.000 0.459 996 E N 1.385 121.644 120.200 0.099 0.000 2.085 996 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 996 E C 2.064 178.721 176.600 0.095 0.000 0.994 996 E CA 0.601 57.087 56.400 0.144 0.000 0.801 996 E CB -0.733 29.145 29.700 0.297 0.000 0.743 996 E HN 0.302 nan 8.360 nan 0.000 0.453 997 L N 0.607 121.904 121.223 0.123 0.000 1.976 997 L HA -0.223 4.116 4.340 -0.001 0.000 0.223 997 L C 2.280 179.091 176.870 -0.098 0.000 1.081 997 L CA 1.839 56.704 54.840 0.042 0.000 0.784 997 L CB -1.307 40.819 42.059 0.112 0.000 0.896 997 L HN 0.038 nan 8.230 nan 0.000 0.438 998 F N -0.042 119.826 119.950 -0.137 0.000 2.120 998 F HA -0.245 4.281 4.527 -0.000 0.000 0.300 998 F C 2.794 178.465 175.800 -0.214 0.000 1.095 998 F CA 1.939 59.811 58.000 -0.213 0.000 1.249 998 F CB -0.461 38.356 39.000 -0.306 0.000 0.995 998 F HN 0.191 nan 8.300 nan 0.000 0.480 999 R N 1.134 121.621 120.500 -0.021 0.000 2.083 999 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 999 R C 2.223 178.476 176.300 -0.077 0.000 1.137 999 R CA 2.073 58.147 56.100 -0.042 0.000 0.951 999 R CB -0.926 29.367 30.300 -0.012 0.000 0.851 999 R HN 0.312 nan 8.270 nan 0.000 0.434 1000 I N 0.907 121.423 120.570 -0.091 0.000 2.151 1000 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 1000 I C 2.582 178.568 176.117 -0.219 0.000 1.080 1000 I CA 1.688 62.926 61.300 -0.102 0.000 1.339 1000 I CB -0.171 37.779 38.000 -0.084 0.000 1.039 1000 I HN 0.245 nan 8.210 nan 0.000 0.409 1001 M N -0.359 118.950 119.600 -0.485 0.000 2.296 1001 M HA -0.171 4.308 4.480 -0.001 0.000 0.265 1001 M C 2.208 178.269 176.300 -0.399 0.000 1.064 1001 M CA 1.290 56.057 55.300 -0.888 0.000 1.109 1001 M CB -0.250 31.542 32.600 -1.345 0.000 1.396 1001 M HN 0.033 nan 8.290 nan 0.000 0.430 1002 K N 1.419 121.688 120.400 -0.220 0.000 2.076 1002 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 1002 K C 1.870 178.456 176.600 -0.023 0.000 1.051 1002 K CA 1.381 57.617 56.287 -0.084 0.000 0.949 1002 K CB -0.104 32.367 32.500 -0.048 0.000 0.726 1002 K HN 0.266 nan 8.250 nan 0.000 0.443 1003 K N -0.197 120.192 120.400 -0.018 0.000 2.097 1003 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 1003 K C 0.302 176.947 176.600 0.077 0.000 1.050 1003 K CA 1.824 58.128 56.287 0.028 0.000 0.938 1003 K CB 0.004 32.522 32.500 0.029 0.000 0.718 1003 K HN 0.027 nan 8.250 nan 0.000 0.442 1004 D N 0.753 121.221 120.400 0.114 0.000 2.395 1004 D HA 0.005 4.645 4.640 -0.001 0.000 0.226 1004 D C 0.768 177.284 176.300 0.360 0.000 1.146 1004 D CA 0.149 54.311 54.000 0.270 0.000 0.830 1004 D CB 0.875 41.924 40.800 0.416 0.000 0.958 1004 D HN 0.210 nan 8.370 nan 0.000 0.501 1005 S N 0.803 116.627 115.700 0.207 0.000 2.515 1005 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 1005 S C 1.470 176.170 174.600 0.167 0.000 0.987 1005 S CA 0.833 59.162 58.200 0.215 0.000 0.936 1005 S CB -0.275 62.982 63.200 0.096 0.000 0.766 1005 S HN 0.488 nan 8.310 nan 0.000 0.528 1006 N N -0.538 118.236 118.700 0.124 0.000 2.424 1006 N HA 0.106 4.846 4.740 -0.001 0.000 0.178 1006 N C 1.127 176.648 175.510 0.018 0.000 1.060 1006 N CA 0.131 53.218 53.050 0.062 0.000 0.901 1006 N CB 0.028 38.539 38.487 0.041 0.000 0.979 1006 N HN 0.182 nan 8.380 nan 0.000 0.451 1007 K N -0.702 119.707 120.400 0.014 0.000 2.564 1007 K HA 0.309 4.629 4.320 -0.001 0.000 0.201 1007 K C -1.381 174.946 176.600 -0.456 0.000 1.086 1007 K CA -0.197 55.967 56.287 -0.205 0.000 1.062 1007 K CB 0.579 32.917 32.500 -0.270 0.000 0.849 1007 K HN 0.039 nan 8.250 nan 0.000 0.529 1008 F N -0.679 119.286 119.950 0.025 0.000 2.741 1008 F HA 0.270 4.797 4.527 -0.001 0.000 0.313 1008 F C -0.797 174.952 175.800 -0.084 0.000 1.153 1008 F CA -1.137 56.794 58.000 -0.115 0.000 0.931 1008 F CB 1.959 40.799 39.000 -0.267 0.000 1.335 1008 F HN -0.200 nan 8.300 nan 0.000 0.460 1009 S N 0.584 116.262 115.700 -0.038 0.000 2.538 1009 S HA 0.830 5.300 4.470 -0.001 0.000 0.288 1009 S C -1.406 173.047 174.600 -0.245 0.000 1.108 1009 S CA -0.658 57.550 58.200 0.013 0.000 0.971 1009 S CB 1.519 64.733 63.200 0.023 0.000 1.041 1009 S HN 0.407 nan 8.310 nan 0.000 0.483 1010 F N 0.737 120.692 119.950 0.008 0.000 2.538 1010 F HA 0.759 5.285 4.527 -0.001 0.000 0.325 1010 F C 0.670 176.452 175.800 -0.030 0.000 1.066 1010 F CA -0.762 57.214 58.000 -0.040 0.000 0.946 1010 F CB 2.464 41.401 39.000 -0.104 0.000 1.199 1010 F HN 0.616 nan 8.300 nan 0.000 0.473 1011 S N 2.353 118.139 115.700 0.143 0.000 2.672 1011 S HA 0.693 5.163 4.470 -0.001 0.000 0.291 1011 S C -1.575 173.075 174.600 0.083 0.000 1.145 1011 S CA -0.388 57.866 58.200 0.090 0.000 1.013 1011 S CB 0.721 63.952 63.200 0.051 0.000 1.017 1011 S HN 0.416 nan 8.310 nan 0.000 0.487 1012 L N 5.560 126.832 121.223 0.081 0.000 2.341 1012 L HA 0.660 5.000 4.340 -0.001 0.000 0.278 1012 L C -0.564 176.356 176.870 0.084 0.000 1.005 1012 L CA -0.151 54.736 54.840 0.077 0.000 0.818 1012 L CB 1.639 43.745 42.059 0.079 0.000 1.259 1012 L HN 0.575 nan 8.230 nan 0.000 0.418 1013 K N 2.997 123.444 120.400 0.078 0.000 2.464 1013 K HA 0.996 5.315 4.320 -0.001 0.000 0.253 1013 K C -1.422 175.221 176.600 0.073 0.000 0.933 1013 K CA -0.894 55.444 56.287 0.085 0.000 0.801 1013 K CB 2.698 35.255 32.500 0.094 0.000 1.271 1013 K HN 0.494 nan 8.250 nan 0.000 0.430 1014 A N 1.634 124.498 122.820 0.074 0.000 2.566 1014 A HA 0.817 5.137 4.320 -0.001 0.000 0.292 1014 A C -1.890 175.748 177.584 0.090 0.000 1.112 1014 A CA -0.849 51.189 52.037 0.002 0.000 0.707 1014 A CB 1.181 20.178 19.000 -0.005 0.000 1.302 1014 A HN 0.817 nan 8.150 nan 0.000 0.409 1015 Y N -2.050 118.289 120.300 0.065 0.000 2.615 1015 Y HA 0.827 5.377 4.550 -0.001 0.000 0.341 1015 Y C -0.937 175.003 175.900 0.066 0.000 1.089 1015 Y CA -1.574 56.559 58.100 0.055 0.000 1.049 1015 Y CB 1.700 40.188 38.460 0.047 0.000 1.296 1015 Y HN 0.763 nan 8.280 nan 0.000 0.470 1016 M N 3.273 123.052 119.600 0.298 0.000 2.263 1016 M HA 0.742 5.221 4.480 -0.001 0.000 0.295 1016 M C -2.472 173.958 176.300 0.218 0.000 1.028 1016 M CA -0.669 54.756 55.300 0.209 0.000 0.921 1016 M CB 1.899 34.569 32.600 0.118 0.000 1.601 1016 M HN 0.769 nan 8.290 nan 0.000 0.440 1017 V N 4.429 124.477 119.914 0.224 0.000 2.686 1017 V HA 0.560 4.680 4.120 -0.001 0.000 0.306 1017 V C -1.546 174.638 176.094 0.150 0.000 1.065 1017 V CA -0.312 62.089 62.300 0.168 0.000 0.894 1017 V CB 2.281 34.205 31.823 0.168 0.000 1.004 1017 V HN 0.931 nan 8.190 nan 0.000 0.424 1018 E N 5.270 125.545 120.200 0.126 0.000 2.129 1018 E HA 0.429 4.779 4.350 -0.001 0.000 0.268 1018 E C -1.428 175.269 176.600 0.162 0.000 0.900 1018 E CA -0.847 55.637 56.400 0.140 0.000 0.755 1018 E CB 1.719 31.488 29.700 0.116 0.000 1.117 1018 E HN 0.608 nan 8.360 nan 0.000 0.410 1019 L N 6.632 127.969 121.223 0.190 0.000 2.295 1019 L HA 0.172 4.512 4.340 -0.001 0.000 0.288 1019 L C -0.214 176.814 176.870 0.264 0.000 1.079 1019 L CA 0.011 54.973 54.840 0.204 0.000 0.830 1019 L CB 0.177 42.331 42.059 0.158 0.000 1.200 1019 L HN 0.708 nan 8.230 nan 0.000 0.438 1020 Y N 3.843 124.215 120.300 0.119 0.000 2.109 1020 Y HA -0.160 4.390 4.550 -0.000 0.000 0.281 1020 Y C 1.477 177.455 175.900 0.130 0.000 1.113 1020 Y CA 2.363 60.526 58.100 0.104 0.000 1.098 1020 Y CB 0.311 38.812 38.460 0.069 0.000 0.996 1020 Y HN 0.812 nan 8.280 nan 0.000 0.485 1021 Q N -2.681 117.192 119.800 0.123 0.000 2.258 1021 Q HA 0.167 4.506 4.340 -0.001 0.000 0.173 1021 Q C 0.137 176.277 176.000 0.234 0.000 0.618 1021 Q CA 0.377 56.237 55.803 0.096 0.000 0.841 1021 Q CB 0.640 29.382 28.738 0.006 0.000 1.177 1021 Q HN 0.070 nan 8.270 nan 0.000 0.441 1022 D N 0.883 121.387 120.400 0.174 0.000 2.623 1022 D HA 0.200 4.840 4.640 -0.001 0.000 0.252 1022 D C -0.897 175.473 176.300 0.117 0.000 1.294 1022 D CA 0.281 54.332 54.000 0.085 0.000 0.824 1022 D CB 1.133 41.933 40.800 -0.000 0.000 1.070 1022 D HN 0.065 nan 8.370 nan 0.000 0.487 1023 T N 0.977 115.644 114.554 0.188 0.000 2.991 1023 T HA 0.312 4.662 4.350 -0.001 0.000 0.347 1023 T C 0.161 174.949 174.700 0.147 0.000 1.122 1023 T CA -0.459 61.733 62.100 0.153 0.000 1.062 1023 T CB 1.292 70.255 68.868 0.159 0.000 1.043 1023 T HN -0.015 nan 8.240 nan 0.000 0.491 1024 L N 4.700 125.984 121.223 0.101 0.000 2.281 1024 L HA 0.558 4.898 4.340 -0.001 0.000 0.285 1024 L C 0.444 177.352 176.870 0.064 0.000 1.074 1024 L CA -0.421 54.473 54.840 0.089 0.000 0.817 1024 L CB 0.770 42.865 42.059 0.061 0.000 1.168 1024 L HN 0.453 nan 8.230 nan 0.000 0.434 1025 V N 1.415 121.371 119.914 0.069 0.000 3.096 1025 V HA 0.583 4.703 4.120 -0.001 0.000 0.319 1025 V C -0.734 175.389 176.094 0.048 0.000 1.103 1025 V CA -0.819 61.507 62.300 0.042 0.000 1.016 1025 V CB 2.193 34.033 31.823 0.029 0.000 1.090 1025 V HN 0.701 nan 8.190 nan 0.000 0.449 1026 D N 1.804 122.225 120.400 0.035 0.000 2.453 1026 D HA 0.333 4.973 4.640 -0.001 0.000 0.238 1026 D C 0.787 177.113 176.300 0.043 0.000 1.088 1026 D CA -0.420 53.607 54.000 0.045 0.000 0.854 1026 D CB 1.438 42.254 40.800 0.027 0.000 1.076 1026 D HN 0.573 nan 8.370 nan 0.000 0.533 1027 L N 3.022 124.279 121.223 0.056 0.000 2.456 1027 L HA 0.003 4.343 4.340 -0.001 0.000 0.224 1027 L C 1.261 178.152 176.870 0.034 0.000 1.148 1027 L CA 0.725 55.588 54.840 0.039 0.000 0.825 1027 L CB -0.000 42.082 42.059 0.039 0.000 0.937 1027 L HN 0.494 nan 8.230 nan 0.000 0.450 1028 L N 0.716 121.970 121.223 0.051 0.000 3.034 1028 L HA 0.219 4.558 4.340 -0.001 0.000 0.245 1028 L C -0.228 176.663 176.870 0.036 0.000 1.295 1028 L CA -0.223 54.645 54.840 0.046 0.000 1.068 1028 L CB 0.507 42.610 42.059 0.073 0.000 1.426 1028 L HN 0.041 nan 8.230 nan 0.000 0.531 1029 L N 1.501 122.738 121.223 0.023 0.000 2.307 1029 L HA 0.628 4.967 4.340 -0.001 0.000 0.284 1029 L C -2.055 174.819 176.870 0.008 0.000 1.023 1029 L CA -1.889 52.961 54.840 0.015 0.000 0.810 1029 L CB 1.192 43.257 42.059 0.011 0.000 1.231 1029 L HN -0.029 nan 8.230 nan 0.000 0.423 1030 P HA 0.156 nan 4.420 nan 0.000 0.268 1030 P C 0.403 177.702 177.300 -0.002 0.000 1.208 1030 P CA -0.283 62.819 63.100 0.002 0.000 0.777 1030 P CB 0.589 32.291 31.700 0.003 0.000 0.875 1031 K N 0.971 121.368 120.400 -0.005 0.000 2.211 1031 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 1031 K C 1.653 178.249 176.600 -0.006 0.000 1.047 1031 K CA 1.412 57.695 56.287 -0.007 0.000 0.935 1031 K CB -0.060 32.434 32.500 -0.009 0.000 0.728 1031 K HN 0.462 nan 8.250 nan 0.000 0.452 1032 Q N 0.314 120.112 119.800 -0.005 0.000 2.008 1032 Q HA 0.071 4.410 4.340 -0.001 0.000 0.196 1032 Q C 0.867 176.865 176.000 -0.003 0.000 0.973 1032 Q CA 0.588 56.389 55.803 -0.004 0.000 0.826 1032 Q CB -0.398 28.338 28.738 -0.003 0.000 0.894 1032 Q HN 0.213 nan 8.270 nan 0.000 0.439 1033 A N 2.217 125.036 122.820 -0.002 0.000 2.366 1033 A HA 0.217 4.537 4.320 -0.001 0.000 0.249 1033 A C 0.051 177.633 177.584 -0.003 0.000 1.084 1033 A CA -0.327 51.709 52.037 -0.001 0.000 0.794 1033 A CB 0.049 19.050 19.000 0.000 0.000 1.034 1033 A HN 0.256 nan 8.150 nan 0.000 0.491 1034 K N 0.857 121.255 120.400 -0.003 0.000 2.237 1034 K HA 0.355 4.675 4.320 -0.001 0.000 0.270 1034 K C -0.181 176.417 176.600 -0.004 0.000 1.015 1034 K CA -0.429 55.856 56.287 -0.004 0.000 0.949 1034 K CB 0.583 33.080 32.500 -0.004 0.000 0.976 1034 K HN 0.714 nan 8.250 nan 0.000 0.472 1035 R N 3.756 124.253 120.500 -0.005 0.000 2.198 1035 R HA 0.262 4.602 4.340 -0.001 0.000 0.339 1035 R C -0.516 175.781 176.300 -0.006 0.000 1.020 1035 R CA -0.685 55.412 56.100 -0.005 0.000 0.864 1035 R CB 0.294 30.591 30.300 -0.005 0.000 1.105 1035 R HN 0.530 nan 8.270 nan 0.000 0.463 1036 L N 2.645 123.863 121.223 -0.007 0.000 2.470 1036 L HA 0.145 4.484 4.340 -0.001 0.000 0.243 1036 L C 0.729 177.594 176.870 -0.009 0.000 1.227 1036 L CA -0.499 54.336 54.840 -0.008 0.000 0.824 1036 L CB 0.453 42.506 42.059 -0.010 0.000 1.175 1036 L HN 0.649 nan 8.230 nan 0.000 0.503 1037 K N 1.633 122.028 120.400 -0.009 0.000 2.284 1037 K HA 0.349 4.668 4.320 -0.001 0.000 0.287 1037 K C -1.067 175.525 176.600 -0.013 0.000 1.081 1037 K CA -0.325 55.957 56.287 -0.008 0.000 0.910 1037 K CB 0.280 32.776 32.500 -0.006 0.000 1.088 1037 K HN 0.400 nan 8.250 nan 0.000 0.478 1038 L N 3.172 124.387 121.223 -0.014 0.000 2.360 1038 L HA 0.160 4.500 4.340 -0.001 0.000 0.276 1038 L C 0.136 176.993 176.870 -0.022 0.000 1.121 1038 L CA -0.201 54.624 54.840 -0.025 0.000 0.845 1038 L CB 0.377 42.421 42.059 -0.026 0.000 1.143 1038 L HN 0.683 nan 8.230 nan 0.000 0.452 1039 D N 3.352 123.734 120.400 -0.031 0.000 2.248 1039 D HA 0.391 5.030 4.640 -0.001 0.000 0.246 1039 D C -0.544 175.735 176.300 -0.035 0.000 1.027 1039 D CA -0.459 53.526 54.000 -0.025 0.000 0.853 1039 D CB 1.944 42.731 40.800 -0.022 0.000 1.243 1039 D HN 0.109 nan 8.370 nan 0.000 0.462 1040 I N 2.992 123.547 120.570 -0.026 0.000 2.312 1040 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 1040 I C 0.590 176.685 176.117 -0.036 0.000 1.031 1040 I CA -0.206 61.075 61.300 -0.032 0.000 1.293 1040 I CB 0.195 38.184 38.000 -0.018 0.000 1.403 1040 I HN 0.166 nan 8.210 nan 0.000 0.484 1041 K N 5.000 125.373 120.400 -0.044 0.000 2.469 1041 K HA 0.640 4.960 4.320 -0.001 0.000 0.268 1041 K C -0.848 175.724 176.600 -0.048 0.000 1.027 1041 K CA -1.017 55.243 56.287 -0.044 0.000 0.893 1041 K CB 2.945 35.423 32.500 -0.036 0.000 1.460 1041 K HN 0.498 nan 8.250 nan 0.000 0.449 1042 K N -0.442 119.929 120.400 -0.049 0.000 2.395 1042 K HA 0.391 4.710 4.320 -0.001 0.000 0.245 1042 K C -0.905 175.676 176.600 -0.031 0.000 1.017 1042 K CA -0.854 55.406 56.287 -0.046 0.000 0.852 1042 K CB 0.891 33.349 32.500 -0.071 0.000 1.311 1042 K HN 0.508 nan 8.250 nan 0.000 0.452 1043 D N -0.398 119.988 120.400 -0.023 0.000 2.539 1043 D HA 0.153 4.792 4.640 -0.001 0.000 0.280 1043 D C 0.646 176.936 176.300 -0.016 0.000 1.208 1043 D CA -0.313 53.678 54.000 -0.015 0.000 1.088 1043 D CB -0.041 40.756 40.800 -0.005 0.000 1.149 1043 D HN 0.502 nan 8.370 nan 0.000 0.596 1044 S N -0.577 115.117 115.700 -0.010 0.000 2.368 1044 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 1044 S C 1.543 176.137 174.600 -0.010 0.000 1.029 1044 S CA 0.599 58.793 58.200 -0.009 0.000 0.988 1044 S CB -0.414 62.782 63.200 -0.006 0.000 0.838 1044 S HN 0.395 nan 8.310 nan 0.000 0.462 1045 K N 1.300 121.695 120.400 -0.008 0.000 2.155 1045 K HA 0.146 4.466 4.320 -0.001 0.000 0.203 1045 K C 1.592 178.188 176.600 -0.006 0.000 1.052 1045 K CA 1.014 57.298 56.287 -0.006 0.000 0.948 1045 K CB -0.697 31.800 32.500 -0.005 0.000 0.728 1045 K HN 0.653 nan 8.250 nan 0.000 0.448 1046 G N 1.062 109.854 108.800 -0.014 0.000 2.200 1046 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.145 1046 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.145 1046 G C -0.236 174.647 174.900 -0.029 0.000 1.021 1046 G CA -0.152 44.932 45.100 -0.027 0.000 0.720 1046 G HN 0.209 nan 8.290 nan 0.000 0.494 1047 M N 2.652 122.243 119.600 -0.014 0.000 2.084 1047 M HA 0.542 5.021 4.480 -0.001 0.000 0.351 1047 M C 0.998 177.294 176.300 -0.006 0.000 1.240 1047 M CA -0.821 54.479 55.300 -0.001 0.000 1.083 1047 M CB 1.190 33.801 32.600 0.018 0.000 1.593 1047 M HN 0.463 nan 8.290 nan 0.000 0.463 1048 V N 3.963 123.871 119.914 -0.011 0.000 2.493 1048 V HA 0.267 4.387 4.120 -0.001 0.000 0.292 1048 V C -0.001 176.103 176.094 0.017 0.000 1.016 1048 V CA -0.224 62.067 62.300 -0.015 0.000 1.097 1048 V CB -0.376 31.434 31.823 -0.022 0.000 0.947 1048 V HN 0.870 nan 8.190 nan 0.000 0.479 1049 S N 4.180 119.872 115.700 -0.014 0.000 2.478 1049 S HA 0.653 5.123 4.470 -0.001 0.000 0.312 1049 S C -0.602 173.949 174.600 -0.082 0.000 1.094 1049 S CA -0.639 57.541 58.200 -0.034 0.000 1.081 1049 S CB 1.533 64.718 63.200 -0.024 0.000 1.007 1049 S HN 1.484 nan 8.310 nan 0.000 0.475 1050 V N 3.639 123.454 119.914 -0.166 0.000 2.350 1050 V HA 0.356 4.476 4.120 -0.001 0.000 0.276 1050 V C 0.064 176.057 176.094 -0.167 0.000 1.028 1050 V CA -0.492 61.707 62.300 -0.168 0.000 0.860 1050 V CB 0.521 32.213 31.823 -0.219 0.000 0.990 1050 V HN 1.027 nan 8.190 nan 0.000 0.453 1051 E N 5.165 125.305 120.200 -0.100 0.000 2.408 1051 E HA 0.146 4.495 4.350 -0.001 0.000 0.259 1051 E C 0.289 176.846 176.600 -0.072 0.000 1.110 1051 E CA 0.015 56.369 56.400 -0.076 0.000 0.929 1051 E CB 0.090 29.761 29.700 -0.047 0.000 0.971 1051 E HN 0.807 nan 8.360 nan 0.000 0.438 1052 N N -0.332 118.335 118.700 -0.054 0.000 2.727 1052 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 1052 N C -0.762 174.717 175.510 -0.051 0.000 1.048 1052 N CA 0.631 53.656 53.050 -0.041 0.000 0.714 1052 N CB -1.376 37.094 38.487 -0.028 0.000 0.959 1052 N HN 0.290 nan 8.380 nan 0.000 0.544 1053 V N -0.736 119.131 119.914 -0.078 0.000 3.336 1053 V HA 0.529 4.649 4.120 -0.001 0.000 0.314 1053 V C 0.603 176.676 176.094 -0.035 0.000 1.088 1053 V CA -0.216 62.030 62.300 -0.091 0.000 1.033 1053 V CB 1.844 33.533 31.823 -0.224 0.000 1.181 1053 V HN 0.278 nan 8.190 nan 0.000 0.449 1054 T N 2.834 117.388 114.554 -0.000 0.000 3.262 1054 T HA 0.302 4.652 4.350 -0.001 0.000 0.374 1054 T C -0.378 174.374 174.700 0.086 0.000 1.504 1054 T CA -0.075 62.048 62.100 0.038 0.000 1.158 1054 T CB 0.212 69.105 68.868 0.043 0.000 1.157 1054 T HN 0.455 nan 8.240 nan 0.000 0.644 1055 V N 4.611 124.576 119.914 0.084 0.000 2.364 1055 V HA 0.070 4.190 4.120 -0.001 0.000 0.252 1055 V C 0.616 176.774 176.094 0.106 0.000 1.075 1055 V CA -0.353 62.029 62.300 0.137 0.000 1.033 1055 V CB -0.055 31.839 31.823 0.119 0.000 1.116 1055 V HN 0.571 nan 8.190 nan 0.000 0.488 1056 V N 4.966 124.946 119.914 0.110 0.000 2.381 1056 V HA 0.107 4.227 4.120 -0.001 0.000 0.257 1056 V C 0.888 177.029 176.094 0.078 0.000 1.057 1056 V CA -0.041 62.307 62.300 0.079 0.000 1.013 1056 V CB 0.461 32.324 31.823 0.068 0.000 1.069 1056 V HN 0.843 nan 8.190 nan 0.000 0.484 1057 S N 6.492 122.234 115.700 0.070 0.000 2.498 1057 S HA 0.288 4.758 4.470 -0.001 0.000 0.281 1057 S C 0.171 174.816 174.600 0.075 0.000 1.265 1057 S CA -0.370 57.873 58.200 0.072 0.000 1.071 1057 S CB 0.096 63.334 63.200 0.062 0.000 0.894 1057 S HN 0.440 nan 8.310 nan 0.000 0.491 1058 I N 3.526 124.151 120.570 0.093 0.000 2.441 1058 I HA 0.140 4.309 4.170 -0.001 0.000 0.287 1058 I C 1.176 177.370 176.117 0.128 0.000 1.049 1058 I CA 0.064 61.433 61.300 0.115 0.000 1.381 1058 I CB 0.765 38.863 38.000 0.163 0.000 1.409 1058 I HN 0.660 nan 8.210 nan 0.000 0.523 1059 S N 2.805 118.575 115.700 0.117 0.000 2.526 1059 S HA 0.233 4.702 4.470 -0.001 0.000 0.220 1059 S C 0.622 175.310 174.600 0.146 0.000 1.017 1059 S CA -0.205 58.065 58.200 0.116 0.000 0.930 1059 S CB 0.606 63.852 63.200 0.076 0.000 0.856 1059 S HN 0.718 nan 8.310 nan 0.000 0.497 1060 T N 0.419 115.063 114.554 0.151 0.000 2.853 1060 T HA 0.336 4.686 4.350 -0.001 0.000 0.311 1060 T C -0.391 174.332 174.700 0.038 0.000 1.307 1060 T CA -0.643 61.535 62.100 0.130 0.000 1.019 1060 T CB 1.308 70.204 68.868 0.046 0.000 1.264 1060 T HN 0.021 nan 8.240 nan 0.000 0.497 1061 Y N 1.453 121.531 120.300 -0.370 0.000 2.293 1061 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 1061 Y C 1.953 177.613 175.900 -0.400 0.000 1.137 1061 Y CA 1.610 59.199 58.100 -0.852 0.000 1.202 1061 Y CB -0.003 37.812 38.460 -1.074 0.000 0.990 1061 Y HN 0.684 nan 8.280 nan 0.000 0.537 1062 E N -0.218 119.792 120.200 -0.317 0.000 2.216 1062 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 1062 E C 1.898 178.357 176.600 -0.235 0.000 0.988 1062 E CA 0.818 57.022 56.400 -0.326 0.000 0.834 1062 E CB -0.029 29.568 29.700 -0.172 0.000 0.772 1062 E HN 0.643 nan 8.360 nan 0.000 0.479 1063 E N 1.095 121.209 120.200 -0.143 0.000 2.016 1063 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 1063 E C 2.217 178.762 176.600 -0.093 0.000 0.985 1063 E CA 0.354 56.705 56.400 -0.081 0.000 0.802 1063 E CB 0.014 29.706 29.700 -0.013 0.000 0.762 1063 E HN 0.135 nan 8.360 nan 0.000 0.448 1064 L N 1.567 122.744 121.223 -0.077 0.000 2.012 1064 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 1064 L C 2.389 179.168 176.870 -0.151 0.000 1.073 1064 L CA 1.801 56.610 54.840 -0.051 0.000 0.748 1064 L CB -0.500 41.595 42.059 0.061 0.000 0.891 1064 L HN 0.105 nan 8.230 nan 0.000 0.431 1065 K N -0.542 119.659 120.400 -0.332 0.000 2.211 1065 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 1065 K C 1.814 178.259 176.600 -0.259 0.000 1.047 1065 K CA 1.957 57.994 56.287 -0.417 0.000 0.935 1065 K CB -0.021 31.995 32.500 -0.806 0.000 0.728 1065 K HN 0.625 nan 8.250 nan 0.000 0.452 1066 T N -2.062 112.371 114.554 -0.202 0.000 3.067 1066 T HA 0.070 4.419 4.350 -0.001 0.000 0.257 1066 T C 1.769 176.410 174.700 -0.099 0.000 1.105 1066 T CA 0.296 62.312 62.100 -0.140 0.000 1.104 1066 T CB -0.085 68.713 68.868 -0.116 0.000 0.925 1066 T HN 0.136 nan 8.240 nan 0.000 0.498 1067 I N 1.320 121.840 120.570 -0.084 0.000 2.277 1067 I HA 0.028 4.197 4.170 -0.001 0.000 0.243 1067 I C 2.326 178.420 176.117 -0.038 0.000 1.094 1067 I CA 0.937 62.209 61.300 -0.045 0.000 1.393 1067 I CB -0.262 37.726 38.000 -0.020 0.000 1.078 1067 I HN 0.271 nan 8.210 nan 0.000 0.417 1068 I N -0.453 120.089 120.570 -0.046 0.000 2.394 1068 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 1068 I C 2.407 178.506 176.117 -0.030 0.000 1.136 1068 I CA 1.504 62.805 61.300 0.001 0.000 1.425 1068 I CB -1.063 36.915 38.000 -0.037 0.000 1.079 1068 I HN 0.226 nan 8.210 nan 0.000 0.425 1069 Q N 1.313 121.064 119.800 -0.082 0.000 2.167 1069 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 1069 Q C 2.491 178.424 176.000 -0.112 0.000 0.970 1069 Q CA 1.421 57.163 55.803 -0.101 0.000 0.855 1069 Q CB -0.184 28.485 28.738 -0.115 0.000 0.911 1069 Q HN 0.623 nan 8.270 nan 0.000 0.438 1070 R N -0.730 119.713 120.500 -0.096 0.000 2.189 1070 R HA -0.050 4.290 4.340 -0.001 0.000 0.223 1070 R C 1.860 178.088 176.300 -0.119 0.000 1.092 1070 R CA 1.299 57.345 56.100 -0.090 0.000 0.989 1070 R CB -0.236 30.028 30.300 -0.060 0.000 0.876 1070 R HN 0.372 nan 8.270 nan 0.000 0.457 1071 G N -1.011 107.696 108.800 -0.156 0.000 2.441 1071 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.212 1071 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.212 1071 G C 1.266 175.833 174.900 -0.556 0.000 1.164 1071 G CA 0.420 45.352 45.100 -0.280 0.000 0.811 1071 G HN 0.347 nan 8.290 nan 0.000 0.535 1072 S N 0.554 115.922 115.700 -0.554 0.000 2.387 1072 S HA -0.145 4.325 4.470 -0.001 0.000 0.230 1072 S C 2.182 176.629 174.600 -0.255 0.000 1.035 1072 S CA 1.976 59.872 58.200 -0.506 0.000 1.014 1072 S CB -0.271 62.819 63.200 -0.184 0.000 0.836 1072 S HN 0.580 nan 8.310 nan 0.000 0.466 1073 E N -0.099 119.995 120.200 -0.178 0.000 2.216 1073 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 1073 E C 2.142 178.691 176.600 -0.084 0.000 0.988 1073 E CA 0.832 57.173 56.400 -0.100 0.000 0.834 1073 E CB -0.137 29.504 29.700 -0.098 0.000 0.772 1073 E HN 0.539 nan 8.360 nan 0.000 0.479 1074 Q N 0.872 120.590 119.800 -0.136 0.000 2.167 1074 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 1074 Q C 1.648 177.593 176.000 -0.091 0.000 0.970 1074 Q CA 1.184 56.925 55.803 -0.103 0.000 0.855 1074 Q CB 0.322 28.991 28.738 -0.116 0.000 0.911 1074 Q HN -0.050 nan 8.270 nan 0.000 0.438 1075 R N -0.538 119.871 120.500 -0.152 0.000 2.334 1075 R HA 0.090 4.430 4.340 -0.001 0.000 0.216 1075 R C 0.008 176.277 176.300 -0.052 0.000 0.905 1075 R CA 0.045 56.081 56.100 -0.108 0.000 1.064 1075 R CB -0.154 30.046 30.300 -0.166 0.000 1.046 1075 R HN 0.302 nan 8.270 nan 0.000 0.508 1076 H N 2.579 121.592 119.070 -0.093 0.000 2.878 1076 H HA 0.045 4.601 4.556 -0.000 0.000 0.290 1076 H C -0.304 175.005 175.328 -0.033 0.000 1.065 1076 H CA 0.072 56.089 56.048 -0.053 0.000 1.477 1076 H CB 0.581 30.308 29.762 -0.059 0.000 1.484 1076 H HN 0.013 nan 8.280 nan 0.000 0.504 1077 T N 2.701 117.198 114.554 -0.094 0.000 2.901 1077 T HA 0.303 4.652 4.350 -0.001 0.000 0.301 1077 T C 0.437 175.221 174.700 0.141 0.000 1.012 1077 T CA -0.621 61.484 62.100 0.009 0.000 1.135 1077 T CB 1.131 69.963 68.868 -0.061 0.000 0.936 1077 T HN 0.490 nan 8.240 nan 0.000 0.539 1086 S N 1.469 117.193 115.700 0.040 0.000 2.401 1086 S HA -0.252 4.217 4.470 -0.001 0.000 0.236 1086 S C 1.726 176.308 174.600 -0.031 0.000 1.058 1086 S CA 2.130 60.332 58.200 0.004 0.000 1.151 1086 S CB -0.433 62.767 63.200 0.000 0.000 1.049 1086 S HN 0.344 nan 8.310 nan 0.000 0.432 1087 S N 0.741 116.423 115.700 -0.031 0.000 2.493 1087 S HA -0.005 4.465 4.470 -0.001 0.000 0.243 1087 S C 0.874 175.417 174.600 -0.095 0.000 0.991 1087 S CA 0.798 58.965 58.200 -0.055 0.000 0.957 1087 S CB -0.130 63.048 63.200 -0.037 0.000 0.756 1087 S HN 0.379 nan 8.310 nan 0.000 0.521 1088 R N 0.549 120.990 120.500 -0.098 0.000 2.701 1088 R HA 0.363 4.702 4.340 -0.001 0.000 0.281 1088 R C -0.888 175.296 176.300 -0.193 0.000 1.367 1088 R CA -0.033 55.968 56.100 -0.166 0.000 1.510 1088 R CB 1.076 31.289 30.300 -0.145 0.000 1.306 1088 R HN 0.071 nan 8.270 nan 0.000 0.682 1089 S N 0.348 115.924 115.700 -0.207 0.000 2.566 1089 S HA 0.270 4.740 4.470 -0.001 0.000 0.273 1089 S C -1.232 173.254 174.600 -0.190 0.000 1.157 1089 S CA -0.720 57.412 58.200 -0.114 0.000 0.938 1089 S CB 0.839 64.073 63.200 0.056 0.000 1.087 1089 S HN 0.410 nan 8.310 nan 0.000 0.474 1090 H N 4.366 123.456 119.070 0.033 0.000 2.761 1090 H HA 0.311 4.866 4.556 -0.000 0.000 0.284 1090 H C -0.337 175.040 175.328 0.081 0.000 1.105 1090 H CA -0.139 55.935 56.048 0.043 0.000 1.352 1090 H CB 0.884 30.651 29.762 0.009 0.000 1.423 1090 H HN 0.478 nan 8.280 nan 0.000 0.464 1091 L N 5.959 127.290 121.223 0.180 0.000 2.262 1091 L HA 0.378 4.718 4.340 -0.001 0.000 0.288 1091 L C -0.914 176.086 176.870 0.217 0.000 1.035 1091 L CA -0.738 54.209 54.840 0.177 0.000 0.820 1091 L CB 0.198 42.338 42.059 0.135 0.000 1.204 1091 L HN 0.438 nan 8.230 nan 0.000 0.424 1092 I N 5.788 126.479 120.570 0.201 0.000 2.362 1092 I HA 0.348 4.518 4.170 -0.001 0.000 0.289 1092 I C -0.385 175.841 176.117 0.182 0.000 0.994 1092 I CA -0.512 60.906 61.300 0.197 0.000 1.158 1092 I CB 1.898 40.004 38.000 0.176 0.000 1.315 1092 I HN 0.302 nan 8.210 nan 0.000 0.451 1093 V N 5.948 125.960 119.914 0.163 0.000 2.495 1093 V HA 0.708 4.828 4.120 -0.001 0.000 0.298 1093 V C -0.473 175.612 176.094 -0.014 0.000 1.031 1093 V CA 0.143 62.489 62.300 0.078 0.000 0.871 1093 V CB 1.831 33.733 31.823 0.132 0.000 0.988 1093 V HN 0.797 nan 8.190 nan 0.000 0.432 1094 S N 4.829 120.346 115.700 -0.306 0.000 2.536 1094 S HA 0.809 5.279 4.470 -0.001 0.000 0.287 1094 S C -0.997 173.399 174.600 -0.340 0.000 1.101 1094 S CA -0.655 57.324 58.200 -0.369 0.000 0.950 1094 S CB 1.967 64.779 63.200 -0.647 0.000 1.056 1094 S HN 0.752 nan 8.310 nan 0.000 0.481 1095 V N 2.780 122.622 119.914 -0.121 0.000 2.483 1095 V HA 0.465 4.585 4.120 -0.001 0.000 0.297 1095 V C -1.103 174.988 176.094 -0.004 0.000 1.027 1095 V CA -0.594 61.683 62.300 -0.038 0.000 0.855 1095 V CB 1.378 33.231 31.823 0.050 0.000 0.995 1095 V HN 0.777 nan 8.190 nan 0.000 0.424 1096 I N 5.843 126.423 120.570 0.017 0.000 2.297 1096 I HA 0.388 4.558 4.170 -0.001 0.000 0.291 1096 I C 0.039 176.183 176.117 0.045 0.000 1.033 1096 I CA 0.147 61.471 61.300 0.039 0.000 1.253 1096 I CB 1.022 39.060 38.000 0.065 0.000 1.396 1096 I HN 0.422 nan 8.210 nan 0.000 0.476 1097 I N 6.176 126.770 120.570 0.040 0.000 2.315 1097 I HA 0.310 4.479 4.170 -0.001 0.000 0.291 1097 I C 0.271 176.399 176.117 0.019 0.000 1.006 1097 I CA -0.393 60.936 61.300 0.050 0.000 1.265 1097 I CB 0.749 38.785 38.000 0.060 0.000 1.387 1097 I HN 0.567 nan 8.210 nan 0.000 0.475 1098 E N 5.779 125.987 120.200 0.013 0.000 2.165 1098 E HA 0.427 4.777 4.350 -0.001 0.000 0.266 1098 E C -0.804 175.723 176.600 -0.121 0.000 0.889 1098 E CA -0.421 55.956 56.400 -0.037 0.000 0.756 1098 E CB 1.554 31.248 29.700 -0.010 0.000 1.131 1098 E HN 0.685 nan 8.360 nan 0.000 0.411 1099 S N 2.836 118.408 115.700 -0.214 0.000 2.739 1099 S HA 0.704 5.174 4.470 -0.001 0.000 0.306 1099 S C -0.747 173.727 174.600 -0.211 0.000 1.115 1099 S CA -0.363 57.587 58.200 -0.416 0.000 0.985 1099 S CB 2.081 64.887 63.200 -0.657 0.000 1.133 1099 S HN 0.371 nan 8.310 nan 0.000 0.541 1100 T N 2.518 116.989 114.554 -0.138 0.000 3.395 1100 T HA 0.340 4.690 4.350 -0.001 0.000 0.330 1100 T C -1.294 173.509 174.700 0.172 0.000 1.076 1100 T CA -0.721 61.390 62.100 0.017 0.000 1.070 1100 T CB 1.031 69.884 68.868 -0.025 0.000 1.119 1100 T HN 0.687 nan 8.240 nan 0.000 0.462 1101 N N 3.487 122.271 118.700 0.140 0.000 2.420 1101 N HA 0.161 4.901 4.740 -0.001 0.000 0.262 1101 N C 1.324 176.759 175.510 -0.126 0.000 1.144 1101 N CA -0.245 52.752 53.050 -0.090 0.000 0.952 1101 N CB 0.674 39.118 38.487 -0.071 0.000 1.081 1101 N HN 0.594 nan 8.380 nan 0.000 0.480 1102 L N 2.897 124.006 121.223 -0.191 0.000 2.127 1102 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 1102 L C 2.236 179.050 176.870 -0.093 0.000 1.089 1102 L CA 1.483 56.256 54.840 -0.112 0.000 0.757 1102 L CB -0.189 41.805 42.059 -0.108 0.000 0.899 1102 L HN 0.699 nan 8.230 nan 0.000 0.434 1103 Q N -1.960 117.768 119.800 -0.119 0.000 2.390 1103 Q HA -0.025 4.315 4.340 -0.001 0.000 0.216 1103 Q C 1.725 177.687 176.000 -0.064 0.000 0.916 1103 Q CA 0.982 56.736 55.803 -0.082 0.000 0.911 1103 Q CB -0.200 28.487 28.738 -0.085 0.000 1.035 1103 Q HN 0.105 nan 8.270 nan 0.000 0.541 1104 T N 0.387 114.897 114.554 -0.073 0.000 3.043 1104 T HA -0.001 4.349 4.350 -0.001 0.000 0.263 1104 T C -0.042 174.641 174.700 -0.027 0.000 1.094 1104 T CA 0.716 62.789 62.100 -0.044 0.000 1.127 1104 T CB -0.035 68.810 68.868 -0.038 0.000 0.905 1104 T HN 0.437 nan 8.240 nan 0.000 0.490 1105 Q N -0.714 119.068 119.800 -0.031 0.000 2.452 1105 Q HA -0.181 4.159 4.340 -0.001 0.000 0.248 1105 Q C 0.240 176.239 176.000 -0.002 0.000 0.874 1105 Q CA 0.509 56.303 55.803 -0.015 0.000 1.208 1105 Q CB -1.868 26.863 28.738 -0.013 0.000 1.569 1105 Q HN 0.637 nan 8.270 nan 0.000 0.579 1106 A N 0.308 123.131 122.820 0.006 0.000 2.454 1106 A HA 0.474 4.794 4.320 -0.001 0.000 0.260 1106 A C 0.057 177.654 177.584 0.022 0.000 1.106 1106 A CA -0.240 51.806 52.037 0.015 0.000 0.780 1106 A CB 0.278 19.293 19.000 0.025 0.000 1.044 1106 A HN 0.222 nan 8.150 nan 0.000 0.498 1107 I N 1.530 122.101 120.570 0.001 0.000 2.532 1107 I HA 0.516 4.686 4.170 -0.001 0.000 0.292 1107 I C 0.693 176.788 176.117 -0.036 0.000 1.014 1107 I CA 0.306 61.595 61.300 -0.018 0.000 1.340 1107 I CB 1.671 39.660 38.000 -0.019 0.000 1.422 1107 I HN 0.705 nan 8.210 nan 0.000 0.528 1108 A N 5.894 128.670 122.820 -0.072 0.000 2.375 1108 A HA 0.737 5.057 4.320 -0.001 0.000 0.295 1108 A C -0.284 177.243 177.584 -0.095 0.000 1.066 1108 A CA -0.681 51.298 52.037 -0.096 0.000 0.722 1108 A CB 0.865 19.779 19.000 -0.143 0.000 1.206 1108 A HN 0.670 nan 8.150 nan 0.000 0.435 1109 R N 2.787 123.245 120.500 -0.069 0.000 2.494 1109 R HA 0.453 4.793 4.340 -0.001 0.000 0.284 1109 R C 0.193 176.477 176.300 -0.027 0.000 1.525 1109 R CA 0.025 56.099 56.100 -0.042 0.000 1.460 1109 R CB 0.634 30.920 30.300 -0.023 0.000 1.134 1109 R HN 0.919 nan 8.270 nan 0.000 0.592 1110 G N 1.316 110.103 108.800 -0.022 0.000 2.522 1110 G HA2 0.275 4.235 3.960 -0.001 0.000 0.304 1110 G HA3 0.275 4.235 3.960 -0.001 0.000 0.304 1110 G C -1.186 173.728 174.900 0.023 0.000 1.210 1110 G CA -0.464 44.641 45.100 0.008 0.000 0.960 1110 G HN 0.343 nan 8.290 nan 0.000 0.497 1111 K N -0.519 119.900 120.400 0.032 0.000 2.513 1111 K HA 0.478 4.798 4.320 -0.001 0.000 0.251 1111 K C -1.942 174.659 176.600 0.002 0.000 0.939 1111 K CA -0.800 55.500 56.287 0.022 0.000 0.793 1111 K CB 2.027 34.544 32.500 0.028 0.000 1.241 1111 K HN 0.344 nan 8.250 nan 0.000 0.431 1112 L N 2.647 123.870 121.223 -0.001 0.000 2.287 1112 L HA 0.522 4.861 4.340 -0.001 0.000 0.287 1112 L C -1.294 175.548 176.870 -0.046 0.000 1.022 1112 L CA 0.273 55.090 54.840 -0.038 0.000 0.814 1112 L CB 1.720 43.804 42.059 0.041 0.000 1.217 1112 L HN 0.581 nan 8.230 nan 0.000 0.420 1113 S N 4.383 119.979 115.700 -0.174 0.000 2.521 1113 S HA 0.742 5.212 4.470 -0.001 0.000 0.295 1113 S C -1.245 173.191 174.600 -0.275 0.000 1.098 1113 S CA -0.298 57.837 58.200 -0.109 0.000 0.999 1113 S CB 0.662 63.828 63.200 -0.057 0.000 1.034 1113 S HN 0.399 nan 8.310 nan 0.000 0.483 1114 F N 2.448 122.390 119.950 -0.013 0.000 2.467 1114 F HA 0.596 5.123 4.527 -0.000 0.000 0.336 1114 F C -0.080 175.744 175.800 0.040 0.000 1.123 1114 F CA -0.736 57.257 58.000 -0.013 0.000 0.964 1114 F CB 1.612 40.538 39.000 -0.124 0.000 1.136 1114 F HN 0.162 nan 8.300 nan 0.000 0.447 1115 V N 2.442 122.498 119.914 0.237 0.000 2.604 1115 V HA 0.385 4.504 4.120 -0.001 0.000 0.305 1115 V C -1.056 175.199 176.094 0.269 0.000 1.043 1115 V CA -0.704 61.745 62.300 0.247 0.000 0.888 1115 V CB 2.105 34.063 31.823 0.224 0.000 0.995 1115 V HN 0.618 nan 8.190 nan 0.000 0.429 1116 D N 4.438 124.992 120.400 0.256 0.000 2.438 1116 D HA 0.405 5.044 4.640 -0.001 0.000 0.257 1116 D C -0.134 176.278 176.300 0.186 0.000 1.148 1116 D CA -0.219 53.913 54.000 0.221 0.000 0.902 1116 D CB 0.843 41.798 40.800 0.259 0.000 1.062 1116 D HN 0.342 nan 8.370 nan 0.000 0.518 1117 L N 1.086 122.438 121.223 0.215 0.000 2.456 1117 L HA 0.472 4.811 4.340 -0.001 0.000 0.246 1117 L C 1.134 177.919 176.870 -0.142 0.000 1.238 1117 L CA -0.661 54.297 54.840 0.197 0.000 0.826 1117 L CB 0.269 42.480 42.059 0.255 0.000 1.150 1117 L HN 0.306 nan 8.230 nan 0.000 0.514 1118 A N -0.446 122.133 122.820 -0.403 0.000 2.281 1118 A HA 0.577 4.897 4.320 -0.001 0.000 0.329 1118 A C 0.354 177.810 177.584 -0.214 0.000 1.122 1118 A CA -0.134 51.675 52.037 -0.380 0.000 0.850 1118 A CB 0.663 19.323 19.000 -0.567 0.000 1.207 1118 A HN 0.782 nan 8.150 nan 0.000 0.495 1119 G N 0.772 109.477 108.800 -0.158 0.000 2.147 1119 G HA2 0.184 4.144 3.960 -0.001 0.000 0.269 1119 G HA3 0.184 4.144 3.960 -0.001 0.000 0.269 1119 G C 1.005 175.826 174.900 -0.132 0.000 0.912 1119 G CA 0.554 45.586 45.100 -0.115 0.000 1.057 1119 G HN 1.490 nan 8.290 nan 0.000 0.364 1120 S N 1.384 116.967 115.700 -0.194 0.000 2.547 1120 S HA -0.060 4.410 4.470 -0.001 0.000 0.235 1120 S C 1.156 175.743 174.600 -0.021 0.000 0.980 1120 S CA 0.777 58.834 58.200 -0.239 0.000 0.941 1120 S CB -0.133 62.742 63.200 -0.542 0.000 0.763 1120 S HN 0.828 nan 8.310 nan 0.000 0.532 1141 K N 0.966 121.404 120.400 0.063 0.000 2.127 1141 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 1141 K C 1.587 178.248 176.600 0.101 0.000 1.050 1141 K CA 2.660 59.010 56.287 0.106 0.000 0.929 1141 K CB -0.384 32.205 32.500 0.148 0.000 0.715 1141 K HN 0.497 nan 8.250 nan 0.000 0.457 1142 S N 1.190 116.886 115.700 -0.007 0.000 2.359 1142 S HA -0.191 4.278 4.470 -0.001 0.000 0.222 1142 S C 2.016 176.463 174.600 -0.256 0.000 1.038 1142 S CA 1.414 59.335 58.200 -0.466 0.000 1.051 1142 S CB -0.679 62.183 63.200 -0.564 0.000 0.944 1142 S HN 0.236 nan 8.310 nan 0.000 0.433 1143 L N 2.638 123.781 121.223 -0.133 0.000 2.079 1143 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 1143 L C 3.128 179.956 176.870 -0.070 0.000 1.081 1143 L CA 2.102 56.878 54.840 -0.107 0.000 0.752 1143 L CB -2.224 39.791 42.059 -0.072 0.000 0.896 1143 L HN 0.721 nan 8.230 nan 0.000 0.433 1144 S N -0.156 115.540 115.700 -0.007 0.000 2.419 1144 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 1144 S C 2.104 176.720 174.600 0.026 0.000 1.016 1144 S CA 1.085 59.310 58.200 0.042 0.000 0.974 1144 S CB -0.019 63.223 63.200 0.069 0.000 0.786 1144 S HN 0.368 nan 8.310 nan 0.000 0.492 1145 A N 1.428 124.249 122.820 0.002 0.000 1.874 1145 A HA 0.240 4.559 4.320 -0.001 0.000 0.214 1145 A C 2.166 179.719 177.584 -0.052 0.000 1.189 1145 A CA 1.192 53.233 52.037 0.005 0.000 0.615 1145 A CB -0.960 18.070 19.000 0.050 0.000 0.830 1145 A HN 0.547 nan 8.150 nan 0.000 0.443 1146 L N 0.487 121.645 121.223 -0.108 0.000 2.042 1146 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 1146 L C 2.361 179.150 176.870 -0.135 0.000 1.076 1146 L CA 2.268 57.027 54.840 -0.136 0.000 0.749 1146 L CB -1.065 40.893 42.059 -0.167 0.000 0.893 1146 L HN 0.329 nan 8.230 nan 0.000 0.432 1147 G N -1.071 107.636 108.800 -0.156 0.000 2.459 1147 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 1147 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 1147 G C 1.306 176.227 174.900 0.036 0.000 1.183 1147 G CA 0.862 45.862 45.100 -0.167 0.000 0.776 1147 G HN 0.441 nan 8.290 nan 0.000 0.552 1148 D N 0.330 120.755 120.400 0.041 0.000 2.103 1148 D HA -0.141 4.498 4.640 -0.001 0.000 0.190 1148 D C 2.817 179.109 176.300 -0.014 0.000 0.997 1148 D CA 1.509 55.535 54.000 0.043 0.000 0.833 1148 D CB -0.677 40.144 40.800 0.035 0.000 0.961 1148 D HN 0.173 nan 8.370 nan 0.000 0.447 1149 V N 1.780 121.641 119.914 -0.089 0.000 2.282 1149 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 1149 V C 2.634 178.652 176.094 -0.126 0.000 1.057 1149 V CA 1.320 63.502 62.300 -0.197 0.000 1.032 1149 V CB -0.473 31.170 31.823 -0.301 0.000 0.645 1149 V HN 0.212 nan 8.190 nan 0.000 0.447 1150 I N -0.017 120.514 120.570 -0.065 0.000 2.118 1150 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 1150 I C 2.580 178.722 176.117 0.041 0.000 1.070 1150 I CA 2.040 63.338 61.300 -0.002 0.000 1.327 1150 I CB -0.420 37.593 38.000 0.021 0.000 1.034 1150 I HN 0.296 nan 8.210 nan 0.000 0.405 1151 S N 0.447 116.195 115.700 0.080 0.000 2.399 1151 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 1151 S C 2.111 176.733 174.600 0.037 0.000 1.022 1151 S CA 1.128 59.378 58.200 0.084 0.000 0.983 1151 S CB -0.274 62.995 63.200 0.114 0.000 0.803 1151 S HN 0.543 nan 8.310 nan 0.000 0.480 1152 A N 1.929 124.751 122.820 0.003 0.000 1.835 1152 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 1152 A C 2.065 179.635 177.584 -0.023 0.000 1.199 1152 A CA 1.219 53.246 52.037 -0.016 0.000 0.615 1152 A CB -0.978 17.982 19.000 -0.067 0.000 0.838 1152 A HN 0.432 nan 8.150 nan 0.000 0.444 1153 L N -0.195 120.996 121.223 -0.053 0.000 2.129 1153 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 1153 L C 2.870 179.742 176.870 0.002 0.000 1.087 1153 L CA 1.414 56.236 54.840 -0.031 0.000 0.757 1153 L CB -0.487 41.550 42.059 -0.038 0.000 0.896 1153 L HN 0.528 nan 8.230 nan 0.000 0.434 1154 S N -0.389 115.319 115.700 0.014 0.000 2.343 1154 S HA -0.164 4.305 4.470 -0.001 0.000 0.219 1154 S C 1.939 176.553 174.600 0.023 0.000 1.033 1154 S CA 1.803 60.020 58.200 0.028 0.000 1.014 1154 S CB -0.103 63.123 63.200 0.045 0.000 0.915 1154 S HN 0.451 nan 8.310 nan 0.000 0.435 1155 S N 0.360 116.074 115.700 0.023 0.000 2.660 1155 S HA 0.280 4.750 4.470 -0.001 0.000 0.228 1155 S C 1.429 176.040 174.600 0.019 0.000 0.966 1155 S CA 0.622 58.836 58.200 0.022 0.000 0.940 1155 S CB -0.354 62.861 63.200 0.026 0.000 0.773 1155 S HN 0.943 nan 8.310 nan 0.000 0.535 1156 G N 2.158 110.968 108.800 0.016 0.000 2.196 1156 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.268 1156 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.268 1156 G C -0.013 174.899 174.900 0.019 0.000 0.975 1156 G CA 0.119 45.229 45.100 0.016 0.000 0.648 1156 G HN 0.588 nan 8.290 nan 0.000 0.538 1157 N N -0.234 118.479 118.700 0.021 0.000 2.292 1157 N HA 0.169 4.909 4.740 -0.001 0.000 0.242 1157 N C 1.218 176.748 175.510 0.033 0.000 1.243 1157 N CA 0.274 53.343 53.050 0.032 0.000 0.851 1157 N CB 0.238 38.752 38.487 0.044 0.000 1.093 1157 N HN 0.241 nan 8.380 nan 0.000 0.450 1158 Q N 0.607 120.439 119.800 0.053 0.000 2.311 1158 Q HA -0.032 4.308 4.340 -0.001 0.000 0.203 1158 Q C -0.270 175.779 176.000 0.080 0.000 0.954 1158 Q CA 1.086 56.924 55.803 0.058 0.000 0.885 1158 Q CB 0.054 28.828 28.738 0.060 0.000 0.963 1158 Q HN 0.494 nan 8.270 nan 0.000 0.471 1159 H N 0.685 119.758 119.070 0.005 0.000 2.581 1159 H HA 0.233 4.788 4.556 -0.001 0.000 0.308 1159 H C -1.024 174.287 175.328 -0.029 0.000 1.040 1159 H CA -0.585 55.465 56.048 0.003 0.000 1.231 1159 H CB 0.292 30.057 29.762 0.005 0.000 1.396 1159 H HN -0.031 nan 8.280 nan 0.000 0.467 1160 I N 8.430 128.684 120.570 -0.526 0.000 2.359 1160 I HA 0.193 4.363 4.170 -0.001 0.000 0.284 1160 I C -2.373 173.352 176.117 -0.654 0.000 1.018 1160 I CA -3.022 57.963 61.300 -0.525 0.000 1.173 1160 I CB 1.051 38.745 38.000 -0.509 0.000 1.326 1160 I HN 0.473 nan 8.210 nan 0.000 0.462 1161 P HA 0.013 nan 4.420 nan 0.000 0.252 1161 P C 0.152 177.363 177.300 -0.149 0.000 1.635 1161 P CA 0.229 63.186 63.100 -0.238 0.000 1.206 1161 P CB -0.221 31.480 31.700 0.001 0.000 1.911 1162 Y N 1.374 121.613 120.300 -0.101 0.000 2.475 1162 Y HA 0.056 4.605 4.550 -0.001 0.000 0.289 1162 Y C 2.397 178.282 175.900 -0.024 0.000 1.121 1162 Y CA 0.963 59.027 58.100 -0.060 0.000 1.257 1162 Y CB -0.133 38.288 38.460 -0.065 0.000 1.026 1162 Y HN 0.154 nan 8.280 nan 0.000 0.555 1163 R N -0.498 120.087 120.500 0.141 0.000 2.297 1163 R HA -0.018 4.321 4.340 -0.001 0.000 0.197 1163 R C 1.423 177.772 176.300 0.081 0.000 0.943 1163 R CA 0.257 56.415 56.100 0.097 0.000 1.038 1163 R CB -0.150 30.196 30.300 0.077 0.000 0.957 1163 R HN 0.256 nan 8.270 nan 0.000 0.484 1164 N N -0.070 118.681 118.700 0.085 0.000 2.272 1164 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 1164 N C 0.060 175.631 175.510 0.102 0.000 1.014 1164 N CA 1.245 54.343 53.050 0.080 0.000 0.870 1164 N CB 0.058 38.594 38.487 0.082 0.000 0.975 1164 N HN 0.165 nan 8.380 nan 0.000 0.433 1165 H N -1.616 117.461 119.070 0.011 0.000 3.014 1165 H HA 0.244 4.800 4.556 -0.001 0.000 0.337 1165 H C -0.043 175.280 175.328 -0.008 0.000 1.320 1165 H CA -0.592 55.454 56.048 -0.003 0.000 1.128 1165 H CB 0.974 30.723 29.762 -0.022 0.000 1.862 1165 H HN -0.241 nan 8.280 nan 0.000 0.536 1166 K N 1.145 121.852 120.400 0.512 0.000 2.097 1166 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 1166 K C 1.847 178.508 176.600 0.102 0.000 1.049 1166 K CA 1.381 57.816 56.287 0.247 0.000 0.933 1166 K CB 0.096 32.730 32.500 0.224 0.000 0.717 1166 K HN 0.202 nan 8.250 nan 0.000 0.442 1167 L N 1.551 122.754 121.223 -0.033 0.000 2.012 1167 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 1167 L C 2.321 179.106 176.870 -0.142 0.000 1.073 1167 L CA 2.369 57.065 54.840 -0.240 0.000 0.748 1167 L CB -1.133 40.589 42.059 -0.562 0.000 0.891 1167 L HN 0.313 nan 8.230 nan 0.000 0.431 1168 T N -3.684 110.825 114.554 -0.075 0.000 3.098 1168 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 1168 T C 1.648 176.419 174.700 0.119 0.000 1.145 1168 T CA 1.320 63.431 62.100 0.018 0.000 1.092 1168 T CB -0.405 68.487 68.868 0.039 0.000 0.908 1168 T HN 0.420 nan 8.240 nan 0.000 0.526 1169 M N -0.190 119.442 119.600 0.053 0.000 2.447 1169 M HA 0.244 4.724 4.480 -0.001 0.000 0.266 1169 M C 1.745 178.024 176.300 -0.036 0.000 1.120 1169 M CA 0.496 55.804 55.300 0.014 0.000 1.166 1169 M CB -0.022 32.592 32.600 0.023 0.000 1.349 1169 M HN 0.174 nan 8.290 nan 0.000 0.463 1170 L N 0.202 121.408 121.223 -0.027 0.000 2.201 1170 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 1170 L C 1.960 178.800 176.870 -0.050 0.000 1.105 1170 L CA 1.389 56.214 54.840 -0.026 0.000 0.775 1170 L CB -0.735 41.316 42.059 -0.014 0.000 0.913 1170 L HN 0.416 nan 8.230 nan 0.000 0.440 1171 M N -1.478 118.082 119.600 -0.067 0.000 2.494 1171 M HA 0.077 4.557 4.480 -0.001 0.000 0.232 1171 M C 1.946 178.229 176.300 -0.029 0.000 1.137 1171 M CA 0.178 55.429 55.300 -0.082 0.000 1.012 1171 M CB -0.635 31.879 32.600 -0.143 0.000 1.567 1171 M HN 0.062 nan 8.290 nan 0.000 0.486 1172 S N 2.157 117.783 115.700 -0.122 0.000 2.441 1172 S HA -0.161 4.309 4.470 -0.001 0.000 0.242 1172 S C 1.307 175.716 174.600 -0.318 0.000 1.018 1172 S CA 1.863 59.782 58.200 -0.469 0.000 0.988 1172 S CB -0.295 62.574 63.200 -0.552 0.000 0.778 1172 S HN 0.640 nan 8.310 nan 0.000 0.498 1173 D N -0.159 120.163 120.400 -0.131 0.000 2.455 1173 D HA 0.146 4.786 4.640 -0.001 0.000 0.228 1173 D C 1.627 177.918 176.300 -0.015 0.000 1.070 1173 D CA 0.448 54.408 54.000 -0.067 0.000 0.881 1173 D CB -0.719 40.049 40.800 -0.053 0.000 1.087 1173 D HN 0.241 nan 8.370 nan 0.000 0.498 1174 S N 0.682 116.366 115.700 -0.026 0.000 2.344 1174 S HA -0.029 4.440 4.470 -0.001 0.000 0.217 1174 S C 0.739 175.348 174.600 0.015 0.000 1.033 1174 S CA 0.356 58.543 58.200 -0.021 0.000 1.017 1174 S CB -0.233 62.911 63.200 -0.092 0.000 0.941 1174 S HN 0.158 nan 8.310 nan 0.000 0.430 1175 L N 1.990 123.227 121.223 0.023 0.000 2.342 1175 L HA 0.381 4.720 4.340 -0.001 0.000 0.285 1175 L C 1.524 178.486 176.870 0.153 0.000 1.095 1175 L CA 0.592 55.474 54.840 0.070 0.000 0.843 1175 L CB -0.693 41.386 42.059 0.034 0.000 1.201 1175 L HN 0.554 nan 8.230 nan 0.000 0.445 1176 G N 2.570 111.433 108.800 0.105 0.000 2.245 1176 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.264 1176 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.264 1176 G C 0.719 175.683 174.900 0.106 0.000 0.985 1176 G CA 0.317 45.487 45.100 0.117 0.000 0.625 1176 G HN 0.954 nan 8.290 nan 0.000 0.536 1177 G N -0.185 108.662 108.800 0.079 0.000 2.508 1177 G HA2 0.398 4.358 3.960 -0.001 0.000 0.278 1177 G HA3 0.398 4.358 3.960 -0.001 0.000 0.278 1177 G C 0.221 175.137 174.900 0.027 0.000 1.389 1177 G CA 0.261 45.375 45.100 0.023 0.000 1.050 1177 G HN 0.611 nan 8.290 nan 0.000 0.522 1178 N N 0.336 119.046 118.700 0.016 0.000 2.895 1178 N HA 0.466 5.206 4.740 -0.001 0.000 0.277 1178 N C -0.407 175.134 175.510 0.051 0.000 1.185 1178 N CA 0.287 53.361 53.050 0.039 0.000 1.106 1178 N CB -0.310 38.195 38.487 0.029 0.000 1.422 1178 N HN 0.721 nan 8.380 nan 0.000 0.521 1179 A N 1.882 124.731 122.820 0.049 0.000 2.577 1179 A HA 0.362 4.682 4.320 -0.001 0.000 0.297 1179 A C -0.962 176.625 177.584 0.004 0.000 1.060 1179 A CA -0.907 51.153 52.037 0.039 0.000 0.697 1179 A CB 1.034 20.044 19.000 0.016 0.000 1.281 1179 A HN 0.358 nan 8.150 nan 0.000 0.402 1180 K N 1.793 122.172 120.400 -0.035 0.000 2.273 1180 K HA 0.467 4.787 4.320 -0.001 0.000 0.287 1180 K C -0.490 176.065 176.600 -0.076 0.000 1.089 1180 K CA 0.093 56.323 56.287 -0.095 0.000 0.909 1180 K CB 0.927 33.304 32.500 -0.205 0.000 1.123 1180 K HN 0.706 nan 8.250 nan 0.000 0.473 1181 T N 2.783 117.313 114.554 -0.041 0.000 2.943 1181 T HA 0.504 4.854 4.350 -0.001 0.000 0.284 1181 T C -1.027 173.635 174.700 -0.063 0.000 1.015 1181 T CA -0.649 61.443 62.100 -0.012 0.000 1.042 1181 T CB 1.010 69.921 68.868 0.072 0.000 1.055 1181 T HN 0.269 nan 8.240 nan 0.000 0.500 1182 L N 2.690 123.858 121.223 -0.091 0.000 2.505 1182 L HA 0.680 5.020 4.340 -0.001 0.000 0.266 1182 L C -1.267 175.425 176.870 -0.296 0.000 0.954 1182 L CA -0.651 54.028 54.840 -0.269 0.000 0.852 1182 L CB 1.841 43.653 42.059 -0.412 0.000 1.282 1182 L HN 0.759 nan 8.230 nan 0.000 0.403 1183 M N 4.541 123.868 119.600 -0.455 0.000 2.311 1183 M HA 0.539 5.019 4.480 -0.001 0.000 0.325 1183 M C -1.836 174.121 176.300 -0.572 0.000 1.061 1183 M CA -0.354 54.532 55.300 -0.690 0.000 0.957 1183 M CB 1.516 33.650 32.600 -0.778 0.000 1.646 1183 M HN 0.612 nan 8.290 nan 0.000 0.434 1184 F N 4.042 123.761 119.950 -0.385 0.000 2.388 1184 F HA 0.444 4.971 4.527 -0.000 0.000 0.358 1184 F C -0.118 175.574 175.800 -0.179 0.000 1.122 1184 F CA -0.529 57.370 58.000 -0.169 0.000 1.056 1184 F CB 1.728 40.691 39.000 -0.061 0.000 1.155 1184 F HN 0.339 nan 8.300 nan 0.000 0.461 1185 V N 5.988 125.871 119.914 -0.050 0.000 2.334 1185 V HA 0.377 4.497 4.120 -0.001 0.000 0.267 1185 V C -0.548 175.546 176.094 -0.001 0.000 1.040 1185 V CA -0.467 61.790 62.300 -0.071 0.000 0.866 1185 V CB 0.304 31.965 31.823 -0.270 0.000 1.019 1185 V HN 0.728 nan 8.190 nan 0.000 0.468 1186 N N 7.423 126.169 118.700 0.076 0.000 2.444 1186 N HA 0.537 5.276 4.740 -0.001 0.000 0.271 1186 N C -0.786 174.739 175.510 0.025 0.000 1.069 1186 N CA -0.400 52.685 53.050 0.059 0.000 0.965 1186 N CB 0.996 39.524 38.487 0.069 0.000 1.092 1186 N HN 0.528 nan 8.380 nan 0.000 0.476 1187 I N 0.358 120.922 120.570 -0.010 0.000 2.740 1187 I HA 0.369 4.539 4.170 -0.001 0.000 0.303 1187 I C 0.003 176.100 176.117 -0.034 0.000 1.044 1187 I CA -0.750 60.530 61.300 -0.034 0.000 1.064 1187 I CB 1.688 39.639 38.000 -0.082 0.000 1.249 1187 I HN 0.364 nan 8.210 nan 0.000 0.433 1188 S N 5.774 121.455 115.700 -0.032 0.000 2.456 1188 S HA 0.482 4.952 4.470 -0.001 0.000 0.316 1188 S C -1.561 173.022 174.600 -0.029 0.000 1.089 1188 S CA -1.556 56.627 58.200 -0.029 0.000 1.101 1188 S CB 1.409 64.598 63.200 -0.019 0.000 0.995 1188 S HN 0.471 nan 8.310 nan 0.000 0.468 1189 P HA -0.001 nan 4.420 nan 0.000 0.220 1189 P C 0.561 177.862 177.300 0.001 0.000 1.148 1189 P CA 0.510 63.601 63.100 -0.015 0.000 0.803 1189 P CB -0.240 31.452 31.700 -0.012 0.000 0.782 1190 A N 1.051 123.872 122.820 0.003 0.000 2.613 1190 A HA -0.147 4.173 4.320 -0.001 0.000 0.230 1190 A C 1.751 179.353 177.584 0.030 0.000 1.051 1190 A CA 0.386 52.432 52.037 0.015 0.000 0.754 1190 A CB -0.345 18.662 19.000 0.012 0.000 0.979 1190 A HN 0.232 nan 8.150 nan 0.000 0.510 1191 E N 1.318 121.542 120.200 0.041 0.000 2.028 1191 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 1191 E C 2.190 178.832 176.600 0.069 0.000 0.988 1191 E CA 1.551 57.988 56.400 0.062 0.000 0.799 1191 E CB -0.144 29.593 29.700 0.061 0.000 0.755 1191 E HN 0.964 nan 8.360 nan 0.000 0.447 1192 S N 0.791 116.523 115.700 0.055 0.000 2.420 1192 S HA -0.159 4.311 4.470 -0.001 0.000 0.237 1192 S C 1.287 175.923 174.600 0.062 0.000 1.023 1192 S CA 1.365 59.599 58.200 0.056 0.000 0.991 1192 S CB -0.331 62.893 63.200 0.041 0.000 0.792 1192 S HN 0.203 nan 8.310 nan 0.000 0.488 1193 N N 0.917 119.648 118.700 0.052 0.000 2.295 1193 N HA 0.309 5.049 4.740 -0.001 0.000 0.221 1193 N C 0.952 176.496 175.510 0.056 0.000 1.129 1193 N CA -0.017 53.063 53.050 0.050 0.000 0.836 1193 N CB 0.074 38.579 38.487 0.030 0.000 1.040 1193 N HN 0.450 nan 8.380 nan 0.000 0.494 1194 L N -0.262 121.009 121.223 0.080 0.000 2.362 1194 L HA -0.092 4.247 4.340 -0.001 0.000 0.219 1194 L C 0.974 177.921 176.870 0.128 0.000 1.134 1194 L CA 1.175 56.067 54.840 0.087 0.000 0.807 1194 L CB 0.158 42.304 42.059 0.146 0.000 0.927 1194 L HN 0.053 nan 8.230 nan 0.000 0.447 1195 D N -0.093 120.416 120.400 0.181 0.000 2.077 1195 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 1195 D C 1.943 178.355 176.300 0.187 0.000 0.983 1195 D CA 1.053 55.202 54.000 0.248 0.000 0.841 1195 D CB -0.147 40.775 40.800 0.203 0.000 0.992 1195 D HN 0.254 nan 8.370 nan 0.000 0.450 1196 E N 0.660 120.940 120.200 0.134 0.000 2.068 1196 E HA -0.178 4.172 4.350 -0.001 0.000 0.207 1196 E C 2.173 178.821 176.600 0.080 0.000 1.032 1196 E CA 1.139 57.609 56.400 0.117 0.000 0.839 1196 E CB -1.037 28.718 29.700 0.091 0.000 0.758 1196 E HN 0.211 nan 8.360 nan 0.000 0.457 1197 T N -0.042 114.526 114.554 0.023 0.000 2.792 1197 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 1197 T C 1.702 176.307 174.700 -0.158 0.000 1.059 1197 T CA 2.065 64.120 62.100 -0.074 0.000 1.136 1197 T CB -0.326 68.468 68.868 -0.124 0.000 0.846 1197 T HN 0.337 nan 8.240 nan 0.000 0.489 1198 H N 0.880 119.835 119.070 -0.192 0.000 2.399 1198 H HA 0.152 4.708 4.556 -0.001 0.000 0.300 1198 H C 2.297 177.575 175.328 -0.083 0.000 1.048 1198 H CA 0.966 56.869 56.048 -0.242 0.000 1.370 1198 H CB -0.002 29.596 29.762 -0.274 0.000 1.428 1198 H HN 0.172 nan 8.280 nan 0.000 0.534 1199 N N 0.278 119.030 118.700 0.087 0.000 2.061 1199 N HA -0.169 4.570 4.740 -0.001 0.000 0.193 1199 N C 1.960 177.463 175.510 -0.013 0.000 1.030 1199 N CA 1.684 54.770 53.050 0.059 0.000 0.856 1199 N CB -0.485 38.104 38.487 0.169 0.000 1.023 1199 N HN 0.291 nan 8.380 nan 0.000 0.424 1200 S N 1.332 117.051 115.700 0.032 0.000 2.383 1200 S HA -0.024 4.446 4.470 -0.001 0.000 0.229 1200 S C 2.113 176.600 174.600 -0.189 0.000 1.030 1200 S CA 0.732 58.923 58.200 -0.015 0.000 1.002 1200 S CB -0.231 63.001 63.200 0.054 0.000 0.829 1200 S HN 0.275 nan 8.310 nan 0.000 0.467 1201 L N 0.756 121.810 121.223 -0.281 0.000 2.313 1201 L HA -0.029 4.310 4.340 -0.001 0.000 0.214 1201 L C 2.391 179.142 176.870 -0.199 0.000 1.119 1201 L CA 0.808 55.462 54.840 -0.309 0.000 0.809 1201 L CB -0.681 40.971 42.059 -0.678 0.000 0.933 1201 L HN 0.322 nan 8.230 nan 0.000 0.449 1202 T N -1.524 112.868 114.554 -0.270 0.000 2.735 1202 T HA -0.147 4.202 4.350 -0.001 0.000 0.256 1202 T C 1.735 176.376 174.700 -0.098 0.000 1.042 1202 T CA 0.965 62.951 62.100 -0.190 0.000 1.147 1202 T CB -0.376 68.341 68.868 -0.251 0.000 0.865 1202 T HN 0.200 nan 8.240 nan 0.000 0.421 1203 Y N 1.381 121.591 120.300 -0.149 0.000 2.241 1203 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 1203 Y C 2.701 178.479 175.900 -0.203 0.000 1.166 1203 Y CA 0.615 58.606 58.100 -0.181 0.000 1.203 1203 Y CB -0.205 38.064 38.460 -0.319 0.000 0.977 1203 Y HN 0.239 nan 8.280 nan 0.000 0.529 1204 A N -0.774 122.003 122.820 -0.072 0.000 1.841 1204 A HA -0.182 4.137 4.320 -0.001 0.000 0.214 1204 A C 2.321 179.972 177.584 0.110 0.000 1.195 1204 A CA 1.814 53.818 52.037 -0.054 0.000 0.611 1204 A CB -1.082 17.838 19.000 -0.134 0.000 0.835 1204 A HN 0.330 nan 8.150 nan 0.000 0.443 1205 S N -0.444 115.354 115.700 0.164 0.000 2.462 1205 S HA -0.161 4.308 4.470 -0.001 0.000 0.243 1205 S C 1.971 176.614 174.600 0.071 0.000 1.003 1205 S CA 1.388 59.666 58.200 0.129 0.000 0.970 1205 S CB -0.317 62.922 63.200 0.065 0.000 0.762 1205 S HN 0.544 nan 8.310 nan 0.000 0.510 1206 R N 0.409 120.951 120.500 0.070 0.000 2.052 1206 R HA 0.017 4.357 4.340 -0.001 0.000 0.224 1206 R C 2.258 178.602 176.300 0.072 0.000 1.165 1206 R CA 1.278 57.420 56.100 0.070 0.000 0.939 1206 R CB -0.942 29.419 30.300 0.103 0.000 0.834 1206 R HN 0.231 nan 8.270 nan 0.000 0.435 1207 V N 1.816 121.781 119.914 0.084 0.000 2.311 1207 V HA -0.365 3.754 4.120 -0.001 0.000 0.256 1207 V C 2.361 178.497 176.094 0.070 0.000 1.077 1207 V CA 1.964 64.314 62.300 0.084 0.000 1.067 1207 V CB -0.705 31.179 31.823 0.101 0.000 0.659 1207 V HN 0.352 nan 8.190 nan 0.000 0.451 1208 R N 0.433 120.976 120.500 0.073 0.000 2.139 1208 R HA -0.185 4.155 4.340 -0.001 0.000 0.243 1208 R C 2.442 178.767 176.300 0.043 0.000 1.145 1208 R CA 1.827 57.965 56.100 0.064 0.000 0.976 1208 R CB -0.427 29.918 30.300 0.075 0.000 0.866 1208 R HN 0.755 nan 8.270 nan 0.000 0.449 1209 S N -0.277 115.447 115.700 0.039 0.000 2.562 1209 S HA 0.093 4.562 4.470 -0.001 0.000 0.221 1209 S C 0.896 175.514 174.600 0.030 0.000 0.975 1209 S CA -0.152 58.064 58.200 0.027 0.000 0.918 1209 S CB -0.019 63.195 63.200 0.023 0.000 0.772 1209 S HN 0.094 nan 8.310 nan 0.000 0.531 1210 I N 2.479 123.072 120.570 0.038 0.000 2.529 1210 I HA 0.241 4.410 4.170 -0.001 0.000 0.284 1210 I C -0.685 175.453 176.117 0.034 0.000 1.082 1210 I CA -0.592 60.730 61.300 0.037 0.000 1.406 1210 I CB 1.433 39.460 38.000 0.045 0.000 1.405 1210 I HN 0.032 nan 8.210 nan 0.000 0.548 1211 V N 6.513 126.446 119.914 0.031 0.000 2.444 1211 V HA 0.352 4.471 4.120 -0.001 0.000 0.294 1211 V C -0.046 176.068 176.094 0.034 0.000 1.022 1211 V CA -0.897 61.420 62.300 0.029 0.000 0.850 1211 V CB 1.306 33.144 31.823 0.024 0.000 0.992 1211 V HN 0.673 nan 8.190 nan 0.000 0.426 1212 N N 2.601 121.320 118.700 0.033 0.000 2.491 1212 N HA 0.408 5.148 4.740 -0.001 0.000 0.279 1212 N C -0.677 174.855 175.510 0.036 0.000 1.236 1212 N CA -0.608 52.465 53.050 0.038 0.000 0.982 1212 N CB 1.378 39.886 38.487 0.036 0.000 1.194 1212 N HN 0.709 nan 8.380 nan 0.000 0.582 1213 D N 0.484 120.910 120.400 0.043 0.000 2.502 1213 D HA 0.266 4.906 4.640 -0.001 0.000 0.301 1213 D C -2.530 173.813 176.300 0.072 0.000 1.202 1213 D CA -1.694 52.337 54.000 0.050 0.000 0.878 1213 D CB 0.416 41.243 40.800 0.045 0.000 1.062 1213 D HN 0.217 nan 8.370 nan 0.000 0.499 1214 P HA 0.163 nan 4.420 nan 0.000 0.271 1214 P C -0.546 176.924 177.300 0.283 0.000 1.216 1214 P CA -0.203 62.995 63.100 0.163 0.000 0.771 1214 P CB 1.388 33.126 31.700 0.064 0.000 0.864 1215 S N 2.099 117.964 115.700 0.275 0.000 2.575 1215 S HA 0.247 4.717 4.470 -0.001 0.000 0.278 1215 S C -0.580 173.950 174.600 -0.116 0.000 1.139 1215 S CA -0.859 57.416 58.200 0.125 0.000 0.954 1215 S CB 0.868 64.099 63.200 0.050 0.000 1.054 1215 S HN 0.269 nan 8.310 nan 0.000 0.483 1216 K N 3.469 123.602 120.400 -0.445 0.000 2.402 1216 K HA 0.046 4.366 4.320 -0.001 0.000 0.279 1216 K C 0.144 176.596 176.600 -0.246 0.000 1.082 1216 K CA 0.056 55.990 56.287 -0.589 0.000 1.080 1216 K CB -0.068 32.110 32.500 -0.537 0.000 0.899 1216 K HN 0.540 nan 8.250 nan 0.000 0.469 1217 N N 3.161 121.756 118.700 -0.176 0.000 3.303 1217 N HA -0.001 4.738 4.740 -0.001 0.000 0.304 1217 N C -0.555 174.904 175.510 -0.085 0.000 1.302 1217 N CA -0.190 52.806 53.050 -0.090 0.000 1.213 1217 N CB 0.731 39.190 38.487 -0.047 0.000 1.481 1217 N HN 0.115 nan 8.380 nan 0.000 0.546 1218 V N 0.748 120.605 119.914 -0.095 0.000 2.259 1218 V HA 0.213 4.333 4.120 -0.001 0.000 0.267 1218 V C -0.075 175.992 176.094 -0.045 0.000 1.051 1218 V CA -0.515 61.741 62.300 -0.074 0.000 0.830 1218 V CB 0.057 31.828 31.823 -0.088 0.000 1.080 1218 V HN 0.425 nan 8.190 nan 0.000 0.467 1219 S N 4.793 120.473 115.700 -0.033 0.000 2.563 1219 S HA 0.202 4.672 4.470 -0.001 0.000 0.284 1219 S C 0.676 175.268 174.600 -0.014 0.000 1.331 1219 S CA 0.196 58.385 58.200 -0.019 0.000 1.047 1219 S CB 0.681 63.874 63.200 -0.013 0.000 0.859 1219 S HN 1.071 nan 8.310 nan 0.000 0.514 1220 S N 1.591 117.286 115.700 -0.008 0.000 2.671 1220 S HA 0.366 4.835 4.470 -0.001 0.000 0.272 1220 S C 0.926 175.525 174.600 -0.001 0.000 1.174 1220 S CA -0.803 57.395 58.200 -0.004 0.000 1.004 1220 S CB 0.461 63.659 63.200 -0.004 0.000 1.077 1220 S HN 0.680 nan 8.310 nan 0.000 0.553 1221 K N 0.127 120.527 120.400 0.000 0.000 2.365 1221 K HA 0.077 4.397 4.320 -0.001 0.000 0.197 1221 K C 1.604 178.207 176.600 0.005 0.000 1.042 1221 K CA 1.244 57.532 56.287 0.002 0.000 0.987 1221 K CB -0.230 32.269 32.500 -0.001 0.000 0.779 1221 K HN 0.608 nan 8.250 nan 0.000 0.484 1222 E N 0.059 120.262 120.200 0.005 0.000 2.060 1222 E HA -0.002 4.348 4.350 -0.001 0.000 0.189 1222 E C 1.587 178.194 176.600 0.011 0.000 0.974 1222 E CA 1.130 57.535 56.400 0.008 0.000 0.808 1222 E CB -0.144 29.559 29.700 0.005 0.000 0.768 1222 E HN 0.070 nan 8.360 nan 0.000 0.453 1223 V N 1.103 121.022 119.914 0.007 0.000 2.667 1223 V HA -0.122 3.998 4.120 -0.001 0.000 0.252 1223 V C 2.253 178.354 176.094 0.012 0.000 1.065 1223 V CA 1.418 63.723 62.300 0.009 0.000 1.083 1223 V CB -0.725 31.099 31.823 0.003 0.000 0.692 1223 V HN 0.409 nan 8.190 nan 0.000 0.468 1224 A N 0.324 123.150 122.820 0.011 0.000 1.841 1224 A HA -0.209 4.111 4.320 -0.001 0.000 0.214 1224 A C 2.428 180.025 177.584 0.022 0.000 1.195 1224 A CA 1.800 53.844 52.037 0.013 0.000 0.611 1224 A CB -0.584 18.421 19.000 0.008 0.000 0.835 1224 A HN 0.388 nan 8.150 nan 0.000 0.443 1225 R N -0.394 120.120 120.500 0.023 0.000 2.097 1225 R HA -0.170 4.170 4.340 -0.001 0.000 0.236 1225 R C 2.053 178.380 176.300 0.045 0.000 1.135 1225 R CA 1.969 58.088 56.100 0.033 0.000 0.934 1225 R CB -0.708 29.611 30.300 0.031 0.000 0.846 1225 R HN 0.413 nan 8.270 nan 0.000 0.431 1226 L N 1.412 122.661 121.223 0.042 0.000 1.951 1226 L HA -0.262 4.077 4.340 -0.001 0.000 0.222 1226 L C 2.471 179.374 176.870 0.055 0.000 1.078 1226 L CA 2.108 56.979 54.840 0.051 0.000 0.778 1226 L CB -1.526 40.555 42.059 0.036 0.000 0.893 1226 L HN 0.275 nan 8.230 nan 0.000 0.436 1227 K N 0.001 120.426 120.400 0.040 0.000 2.030 1227 K HA -0.309 4.011 4.320 -0.001 0.000 0.222 1227 K C 2.091 178.723 176.600 0.053 0.000 1.056 1227 K CA 2.212 58.522 56.287 0.039 0.000 0.957 1227 K CB -0.381 32.136 32.500 0.028 0.000 0.727 1227 K HN 0.110 nan 8.250 nan 0.000 0.452 1228 K N 0.997 121.427 120.400 0.050 0.000 2.052 1228 K HA -0.163 4.156 4.320 -0.001 0.000 0.215 1228 K C 2.059 178.713 176.600 0.090 0.000 1.053 1228 K CA 1.624 57.945 56.287 0.058 0.000 0.934 1228 K CB -0.163 32.365 32.500 0.046 0.000 0.717 1228 K HN 0.111 nan 8.250 nan 0.000 0.450 1229 L N 0.215 121.502 121.223 0.107 0.000 2.209 1229 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 1229 L C 2.250 179.187 176.870 0.111 0.000 1.094 1229 L CA 0.860 55.799 54.840 0.164 0.000 0.790 1229 L CB -0.406 41.762 42.059 0.181 0.000 0.932 1229 L HN 0.237 nan 8.230 nan 0.000 0.447 1230 V N -3.531 116.447 119.914 0.106 0.000 2.828 1230 V HA -0.208 3.912 4.120 -0.001 0.000 0.260 1230 V C 2.253 178.397 176.094 0.084 0.000 1.101 1230 V CA 2.012 64.377 62.300 0.107 0.000 1.123 1230 V CB -0.318 31.547 31.823 0.071 0.000 0.704 1230 V HN 0.317 nan 8.190 nan 0.000 0.493 1231 S N 0.191 115.942 115.700 0.085 0.000 2.357 1231 S HA -0.068 4.402 4.470 -0.001 0.000 0.221 1231 S C 1.736 176.404 174.600 0.114 0.000 1.031 1231 S CA 1.489 59.740 58.200 0.085 0.000 0.982 1231 S CB -0.579 62.668 63.200 0.079 0.000 0.853 1231 S HN 0.931 nan 8.310 nan 0.000 0.458 1232 Y N 0.966 121.282 120.300 0.027 0.000 2.097 1232 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 1232 Y C 1.854 177.754 175.900 -0.000 0.000 1.152 1232 Y CA 0.985 59.064 58.100 -0.034 0.000 1.136 1232 Y CB -1.259 37.126 38.460 -0.124 0.000 0.975 1232 Y HN 0.306 nan 8.280 nan 0.000 0.498 1233 W N 1.666 122.482 121.300 -0.806 0.000 2.336 1233 W HA -0.209 4.451 4.660 -0.000 0.000 0.277 1233 W C 1.628 177.994 176.519 -0.256 0.000 1.211 1233 W CA 1.519 58.430 57.345 -0.723 0.000 1.187 1233 W CB 0.014 29.171 29.460 -0.505 0.000 1.132 1233 W HN 0.089 nan 8.180 nan 0.000 0.562 1234 K N 0.037 120.511 120.400 0.123 0.000 2.469 1234 K HA 0.015 4.335 4.320 -0.001 0.000 0.201 1234 K C 0.901 177.568 176.600 0.112 0.000 1.028 1234 K CA 0.285 56.640 56.287 0.112 0.000 1.170 1234 K CB 0.092 32.637 32.500 0.074 0.000 0.874 1234 K HN 0.318 nan 8.250 nan 0.000 0.507 1235 E N 0.642 120.929 120.200 0.146 0.000 2.201 1235 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 1235 E C 1.025 177.706 176.600 0.136 0.000 0.957 1235 E CA 0.318 56.803 56.400 0.141 0.000 0.858 1235 E CB 0.326 30.139 29.700 0.188 0.000 0.816 1235 E HN 0.248 nan 8.360 nan 0.000 0.475 1236 Q N 0.266 120.175 119.800 0.181 0.000 2.452 1236 Q HA 0.067 4.407 4.340 -0.001 0.000 0.214 1236 Q C 0.863 176.954 176.000 0.151 0.000 0.966 1236 Q CA 0.540 56.454 55.803 0.185 0.000 0.964 1236 Q CB 0.625 29.521 28.738 0.265 0.000 0.992 1236 Q HN 0.181 nan 8.270 nan 0.000 0.517 1237 A N 0.149 123.039 122.820 0.116 0.000 1.807 1237 A HA 0.630 4.950 4.320 -0.001 0.000 0.178 1237 A C 0.525 178.146 177.584 0.062 0.000 2.008 1237 A CA 0.607 52.690 52.037 0.076 0.000 1.178 1237 A CB 0.639 19.675 19.000 0.060 0.000 0.966 1237 A HN 0.301 nan 8.150 nan 0.000 0.653 1238 G N 0.271 109.106 108.800 0.059 0.000 2.596 1238 G HA2 0.505 4.464 3.960 -0.001 0.000 0.300 1238 G HA3 0.505 4.464 3.960 -0.001 0.000 0.300 1238 G C -1.150 173.778 174.900 0.046 0.000 1.370 1238 G CA -0.691 44.437 45.100 0.047 0.000 1.170 1238 G HN 0.417 nan 8.290 nan 0.000 0.594 1239 R N 1.152 121.681 120.500 0.048 0.000 2.528 1239 R HA 0.821 5.160 4.340 -0.001 0.000 0.271 1239 R C -0.050 176.270 176.300 0.032 0.000 1.056 1239 R CA -0.593 55.535 56.100 0.046 0.000 1.117 1239 R CB 1.642 31.973 30.300 0.052 0.000 1.085 1239 R HN 0.463 nan 8.270 nan 0.000 0.530 1247 E N -0.841 119.346 120.200 -0.022 0.000 2.458 1247 E HA 0.510 4.860 4.350 -0.001 0.000 0.278 1247 E C -1.469 175.116 176.600 -0.025 0.000 1.004 1247 E CA -0.982 55.405 56.400 -0.022 0.000 0.823 1247 E CB 1.781 31.467 29.700 -0.024 0.000 1.396 1247 E HN 0.279 nan 8.360 nan 0.000 0.463 1248 E N 1.885 122.072 120.200 -0.020 0.000 2.052 1248 E HA 0.185 4.535 4.350 -0.001 0.000 0.283 1248 E C -0.141 176.442 176.600 -0.027 0.000 1.071 1248 E CA -0.313 56.077 56.400 -0.018 0.000 0.851 1248 E CB 0.149 29.844 29.700 -0.008 0.000 1.066 1248 E HN 0.344 nan 8.360 nan 0.000 0.396 1249 I N 2.804 123.350 120.570 -0.040 0.000 3.015 1249 I HA -0.231 3.938 4.170 -0.001 0.000 0.309 1249 I C 1.013 177.106 176.117 -0.039 0.000 1.229 1249 I CA 0.999 62.258 61.300 -0.068 0.000 1.430 1249 I CB -0.337 37.614 38.000 -0.081 0.000 1.347 1249 I HN 0.416 nan 8.210 nan 0.000 0.544 1250 Q N 5.155 124.923 119.800 -0.053 0.000 2.235 1250 Q HA 0.210 4.550 4.340 -0.001 0.000 0.256 1250 Q C -0.729 175.298 176.000 0.045 0.000 0.951 1250 Q CA -0.714 55.087 55.803 -0.002 0.000 0.890 1250 Q CB 1.453 30.190 28.738 -0.001 0.000 1.279 1250 Q HN 0.457 nan 8.270 nan 0.000 0.444 1251 D N 3.198 123.647 120.400 0.082 0.000 2.713 1251 D HA 0.097 4.737 4.640 -0.001 0.000 0.229 1251 D C -0.813 175.524 176.300 0.061 0.000 1.136 1251 D CA 0.272 54.330 54.000 0.097 0.000 1.010 1251 D CB 0.106 40.917 40.800 0.019 0.000 1.084 1251 D HN 0.458 nan 8.370 nan 0.000 0.495 1252 E N 0.000 120.291 120.200 0.151 0.000 2.725 1252 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 1252 E CA 0.000 56.462 56.400 0.104 0.000 0.976 1252 E CB 0.000 29.743 29.700 0.072 0.000 0.812 1252 E HN 0.000 nan 8.360 nan 0.000 0.440