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 2ooq_1_A DATA FIRST_RESID 889 DATA SEQUENCE MAIRVADLLQ HITQMKRGQG YGFKEEYEAL PEGQTASWDT AKEDENRNKN DATA SEQUENCE RYGNIISYDH SRVRLLVLXX DPHSDYINAN YIDGYHRPRH YIATQGPMQE DATA SEQUENCE TVKDFWRMIW QENSASIVMV TNLVEVGRVK CVRYWPDDTE VYGDIKVTLI DATA SEQUENCE ETEPLAEYVI RTFTVQKKGY HEIRELRLFH FTSWPDHGVP CYATGLLGFV DATA SEQUENCE RQVKFLNPPE AGPIVVHCSA GAGRTGCFIA IDTMLDMAEN EGVVDIFNCV DATA SEQUENCE RELRAQRVNL VQTEEQYVFV HDAILEACLC 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 M HA 0.000 nan 4.480 nan 0.000 0.227 889 M C 0.000 176.312 176.300 0.020 0.000 1.140 889 M CA 0.000 55.313 55.300 0.023 0.000 0.988 889 M CB 0.000 32.628 32.600 0.047 0.000 1.302 890 A N 2.123 124.953 122.820 0.017 0.000 2.425 890 A HA 0.683 5.003 4.320 0.000 0.000 0.242 890 A C 0.046 177.604 177.584 -0.045 0.000 1.077 890 A CA 0.154 52.193 52.037 0.002 0.000 0.781 890 A CB 0.443 19.452 19.000 0.014 0.000 1.020 890 A HN 0.370 nan 8.150 nan 0.000 0.494 891 I N 1.617 122.142 120.570 -0.075 0.000 2.378 891 I HA 0.281 4.451 4.170 0.000 0.000 0.291 891 I C 0.510 176.589 176.117 -0.063 0.000 0.992 891 I CA -0.344 60.885 61.300 -0.119 0.000 1.154 891 I CB 1.334 39.186 38.000 -0.248 0.000 1.315 891 I HN 0.743 nan 8.210 nan 0.000 0.448 892 R N 3.606 124.080 120.500 -0.044 0.000 2.570 892 R HA 0.125 4.465 4.340 0.000 0.000 0.277 892 R C 1.131 177.418 176.300 -0.021 0.000 1.039 892 R CA -0.255 55.830 56.100 -0.026 0.000 1.065 892 R CB 1.017 31.308 30.300 -0.015 0.000 0.964 892 R HN 0.431 nan 8.270 nan 0.000 0.428 893 V N 3.043 122.944 119.914 -0.022 0.000 2.332 893 V HA -0.316 3.804 4.120 0.000 0.000 0.248 893 V C 2.366 178.457 176.094 -0.006 0.000 1.055 893 V CA 2.387 64.676 62.300 -0.019 0.000 1.038 893 V CB -0.713 31.093 31.823 -0.029 0.000 0.651 893 V HN 0.990 nan 8.190 nan 0.000 0.450 894 A N -0.484 122.333 122.820 -0.005 0.000 2.084 894 A HA -0.255 4.065 4.320 0.000 0.000 0.221 894 A C 1.749 179.340 177.584 0.011 0.000 1.161 894 A CA 2.124 54.161 52.037 0.001 0.000 0.653 894 A CB -0.399 18.600 19.000 -0.001 0.000 0.802 894 A HN 0.597 nan 8.150 nan 0.000 0.457 895 D N -1.426 118.983 120.400 0.015 0.000 2.395 895 D HA 0.124 4.764 4.640 0.000 0.000 0.213 895 D C 1.344 177.684 176.300 0.067 0.000 1.110 895 D CA -0.170 53.850 54.000 0.033 0.000 0.835 895 D CB 0.420 41.233 40.800 0.022 0.000 0.965 895 D HN 0.309 nan 8.370 nan 0.000 0.505 896 L N 0.794 122.055 121.223 0.062 0.000 2.056 896 L HA -0.004 4.336 4.340 0.000 0.000 0.207 896 L C 2.019 178.970 176.870 0.134 0.000 1.078 896 L CA 1.290 56.196 54.840 0.109 0.000 0.749 896 L CB -0.650 41.449 42.059 0.066 0.000 0.901 896 L HN 0.030 nan 8.230 nan 0.000 0.433 897 L N -0.650 120.621 121.223 0.080 0.000 1.989 897 L HA -0.295 4.045 4.340 0.000 0.000 0.211 897 L C 2.822 179.731 176.870 0.066 0.000 1.071 897 L CA 2.360 57.239 54.840 0.065 0.000 0.749 897 L CB -0.729 41.353 42.059 0.038 0.000 0.890 897 L HN 0.460 nan 8.230 nan 0.000 0.431 898 Q N -0.959 118.881 119.800 0.065 0.000 2.096 898 Q HA -0.352 3.988 4.340 0.000 0.000 0.204 898 Q C 2.013 178.054 176.000 0.068 0.000 0.982 898 Q CA 2.163 57.999 55.803 0.055 0.000 0.850 898 Q CB -1.549 27.220 28.738 0.051 0.000 0.901 898 Q HN 0.827 nan 8.270 nan 0.000 0.422 899 H N 0.175 119.252 119.070 0.012 0.000 2.290 899 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 899 H C 1.909 177.219 175.328 -0.032 0.000 1.087 899 H CA 2.096 58.145 56.048 0.003 0.000 1.291 899 H CB -0.232 29.555 29.762 0.043 0.000 1.369 899 H HN 0.510 nan 8.280 nan 0.000 0.492 900 I N -0.402 120.150 120.570 -0.030 0.000 2.286 900 I HA -0.267 3.903 4.170 0.000 0.000 0.248 900 I C 2.286 178.356 176.117 -0.080 0.000 1.115 900 I CA 1.570 62.851 61.300 -0.031 0.000 1.392 900 I CB -0.396 37.702 38.000 0.163 0.000 1.065 900 I HN 0.340 nan 8.210 nan 0.000 0.418 901 T N 0.319 114.847 114.554 -0.044 0.000 2.674 901 T HA -0.274 4.076 4.350 0.000 0.000 0.265 901 T C 2.321 176.960 174.700 -0.101 0.000 1.039 901 T CA 2.119 64.194 62.100 -0.041 0.000 1.150 901 T CB -0.599 68.261 68.868 -0.013 0.000 0.864 901 T HN 0.555 nan 8.240 nan 0.000 0.427 902 Q N 1.248 120.969 119.800 -0.132 0.000 2.096 902 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 902 Q C 2.252 178.096 176.000 -0.259 0.000 0.982 902 Q CA 1.800 57.516 55.803 -0.146 0.000 0.850 902 Q CB -0.940 27.735 28.738 -0.106 0.000 0.901 902 Q HN 0.449 nan 8.270 nan 0.000 0.422 903 M N -0.198 119.113 119.600 -0.482 0.000 2.296 903 M HA -0.030 4.450 4.480 0.000 0.000 0.265 903 M C 1.896 177.849 176.300 -0.578 0.000 1.064 903 M CA 1.433 56.230 55.300 -0.839 0.000 1.109 903 M CB -0.409 31.155 32.600 -1.727 0.000 1.396 903 M HN 0.468 nan 8.290 nan 0.000 0.430 904 K N -0.349 119.914 120.400 -0.229 0.000 2.314 904 K HA 0.079 4.399 4.320 0.000 0.000 0.198 904 K C 0.468 177.049 176.600 -0.030 0.000 1.045 904 K CA 0.086 56.371 56.287 -0.003 0.000 0.988 904 K CB 0.262 32.809 32.500 0.079 0.000 0.783 904 K HN 0.270 nan 8.250 nan 0.000 0.484 905 R N 0.645 121.104 120.500 -0.068 0.000 2.449 905 R HA 0.020 4.360 4.340 0.000 0.000 0.296 905 R C 1.106 177.376 176.300 -0.051 0.000 1.047 905 R CA -0.073 55.999 56.100 -0.046 0.000 1.018 905 R CB 0.673 30.945 30.300 -0.047 0.000 0.962 905 R HN 0.206 nan 8.270 nan 0.000 0.428 906 G N 2.413 111.197 108.800 -0.027 0.000 2.708 906 G HA2 -0.204 3.756 3.960 0.000 0.000 0.210 906 G HA3 -0.204 3.756 3.960 0.000 0.000 0.210 906 G C 0.816 175.704 174.900 -0.020 0.000 1.141 906 G CA 0.211 45.297 45.100 -0.022 0.000 0.788 906 G HN 0.566 nan 8.290 nan 0.000 0.531 907 Q N -0.460 119.327 119.800 -0.021 0.000 2.204 907 Q HA 0.269 4.609 4.340 0.000 0.000 0.198 907 Q C 1.695 177.694 176.000 -0.002 0.000 0.946 907 Q CA 0.914 56.711 55.803 -0.009 0.000 0.859 907 Q CB 0.357 29.090 28.738 -0.008 0.000 0.946 907 Q HN 0.372 nan 8.270 nan 0.000 0.474 908 G N -1.290 107.507 108.800 -0.005 0.000 3.107 908 G HA2 0.254 4.214 3.960 0.000 0.000 0.232 908 G HA3 0.254 4.214 3.960 0.000 0.000 0.232 908 G C -1.471 173.451 174.900 0.037 0.000 1.339 908 G CA -0.811 44.304 45.100 0.025 0.000 1.033 908 G HN 0.102 nan 8.290 nan 0.000 0.567 909 Y N 0.819 121.081 120.300 -0.064 0.000 2.881 909 Y HA 0.356 4.906 4.550 -0.000 0.000 0.335 909 Y C 0.656 176.475 175.900 -0.135 0.000 1.263 909 Y CA 0.960 59.013 58.100 -0.079 0.000 1.572 909 Y CB 0.161 38.576 38.460 -0.076 0.000 1.237 909 Y HN 0.598 nan 8.280 nan 0.000 0.568 910 G N 3.979 112.407 108.800 -0.620 0.000 2.975 910 G HA2 0.255 4.215 3.960 0.000 0.000 0.291 910 G HA3 0.255 4.215 3.960 0.000 0.000 0.291 910 G C -0.547 173.987 174.900 -0.610 0.000 1.334 910 G CA -0.779 43.947 45.100 -0.623 0.000 0.843 910 G HN 0.469 nan 8.290 nan 0.000 0.548 911 F N 0.262 120.068 119.950 -0.241 0.000 2.234 911 F HA 0.039 4.566 4.527 0.000 0.000 0.299 911 F C 2.969 178.774 175.800 0.010 0.000 1.087 911 F CA 1.316 59.267 58.000 -0.081 0.000 1.340 911 F CB -0.225 38.748 39.000 -0.044 0.000 1.031 911 F HN 0.354 nan 8.300 nan 0.000 0.500 912 K N 0.429 120.925 120.400 0.160 0.000 2.009 912 K HA -0.221 4.099 4.320 0.000 0.000 0.210 912 K C 2.118 178.793 176.600 0.125 0.000 1.049 912 K CA 1.898 58.269 56.287 0.141 0.000 0.929 912 K CB -0.680 31.870 32.500 0.084 0.000 0.714 912 K HN 0.532 nan 8.250 nan 0.000 0.440 913 E N -0.323 119.890 120.200 0.023 0.000 2.072 913 E HA -0.220 4.130 4.350 0.000 0.000 0.191 913 E C 2.264 178.916 176.600 0.087 0.000 0.985 913 E CA 1.727 58.155 56.400 0.047 0.000 0.801 913 E CB -0.151 29.578 29.700 0.048 0.000 0.750 913 E HN 0.651 nan 8.360 nan 0.000 0.452 914 E N -0.545 119.651 120.200 -0.007 0.000 2.051 914 E HA -0.242 4.108 4.350 0.000 0.000 0.192 914 E C 1.979 178.718 176.600 0.231 0.000 0.991 914 E CA 1.180 57.666 56.400 0.144 0.000 0.799 914 E CB -0.304 29.492 29.700 0.160 0.000 0.748 914 E HN 0.324 nan 8.360 nan 0.000 0.449 915 Y N 1.652 121.960 120.300 0.013 0.000 2.165 915 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 915 Y C 1.748 177.640 175.900 -0.013 0.000 1.155 915 Y CA 2.114 60.119 58.100 -0.157 0.000 1.164 915 Y CB -0.040 38.366 38.460 -0.089 0.000 0.978 915 Y HN 0.116 nan 8.280 nan 0.000 0.513 916 E N -0.662 119.571 120.200 0.056 0.000 2.338 916 E HA -0.108 4.242 4.350 0.000 0.000 0.197 916 E C 2.012 178.613 176.600 0.002 0.000 1.007 916 E CA 0.539 56.937 56.400 -0.003 0.000 0.849 916 E CB -0.150 29.595 29.700 0.076 0.000 0.774 916 E HN 0.558 nan 8.360 nan 0.000 0.506 917 A N 0.590 123.465 122.820 0.090 0.000 2.132 917 A HA 0.079 4.399 4.320 0.000 0.000 0.213 917 A C 0.986 178.683 177.584 0.187 0.000 1.154 917 A CA -0.046 52.098 52.037 0.179 0.000 0.753 917 A CB -0.050 19.105 19.000 0.257 0.000 0.826 917 A HN 0.065 nan 8.150 nan 0.000 0.469 918 L N 1.602 122.841 121.223 0.026 0.000 2.483 918 L HA 0.180 4.520 4.340 0.000 0.000 0.276 918 L C -1.926 174.865 176.870 -0.132 0.000 1.213 918 L CA -1.524 53.217 54.840 -0.164 0.000 0.843 918 L CB 0.131 41.969 42.059 -0.368 0.000 1.107 918 L HN 0.160 nan 8.230 nan 0.000 0.487 919 P HA 0.190 nan 4.420 nan 0.000 0.276 919 P C -0.628 176.639 177.300 -0.055 0.000 1.243 919 P CA -0.057 63.010 63.100 -0.056 0.000 0.768 919 P CB 0.752 32.429 31.700 -0.038 0.000 0.856 920 E N 2.131 122.306 120.200 -0.042 0.000 2.231 920 E HA 0.570 4.920 4.350 0.000 0.000 0.277 920 E C 0.783 177.402 176.600 0.032 0.000 0.999 920 E CA -0.220 56.168 56.400 -0.020 0.000 0.827 920 E CB 0.688 30.370 29.700 -0.029 0.000 1.101 920 E HN 0.830 nan 8.360 nan 0.000 0.393 921 G N 0.566 109.411 108.800 0.076 0.000 2.598 921 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 921 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 921 G C 0.410 175.386 174.900 0.128 0.000 1.302 921 G CA 0.045 45.219 45.100 0.123 0.000 0.903 921 G HN 1.090 nan 8.290 nan 0.000 0.575 922 Q N 0.452 120.293 119.800 0.068 0.000 2.286 922 Q HA 0.445 4.785 4.340 0.000 0.000 0.267 922 Q C 1.482 177.411 176.000 -0.119 0.000 1.028 922 Q CA 0.942 56.671 55.803 -0.123 0.000 0.901 922 Q CB 0.284 28.728 28.738 -0.490 0.000 1.183 922 Q HN 1.000 nan 8.270 nan 0.000 0.392 923 T N 0.163 114.635 114.554 -0.137 0.000 3.043 923 T HA 0.612 4.962 4.350 0.000 0.000 0.272 923 T C -0.040 174.414 174.700 -0.410 0.000 0.990 923 T CA 0.199 62.162 62.100 -0.227 0.000 0.897 923 T CB 0.723 69.503 68.868 -0.147 0.000 1.111 923 T HN 0.509 nan 8.240 nan 0.000 0.529 924 A N 1.293 123.729 122.820 -0.640 0.000 2.602 924 A HA 0.777 5.097 4.320 0.000 0.000 0.290 924 A C -0.205 177.119 177.584 -0.435 0.000 1.114 924 A CA -0.485 51.198 52.037 -0.590 0.000 0.683 924 A CB 0.925 19.473 19.000 -0.753 0.000 1.281 924 A HN 0.703 nan 8.150 nan 0.000 0.416 925 S N -0.114 115.469 115.700 -0.195 0.000 2.576 925 S HA 0.440 4.910 4.470 0.000 0.000 0.276 925 S C -0.379 174.319 174.600 0.163 0.000 1.339 925 S CA 0.420 58.573 58.200 -0.078 0.000 1.039 925 S CB 0.044 63.252 63.200 0.014 0.000 0.902 925 S HN 1.727 nan 8.310 nan 0.000 0.516 926 W N 1.788 123.204 121.300 0.193 0.000 1.259 926 W HA 0.507 5.167 4.660 -0.000 0.000 0.299 926 W C -0.357 176.209 176.519 0.079 0.000 0.843 926 W CA -1.697 55.748 57.345 0.167 0.000 2.171 926 W CB -1.388 28.173 29.460 0.168 0.000 1.945 926 W HN 0.521 nan 8.180 nan 0.000 0.493 927 D N 0.858 121.448 120.400 0.317 0.000 2.123 927 D HA -0.176 4.464 4.640 0.000 0.000 0.196 927 D C 1.628 177.999 176.300 0.118 0.000 0.992 927 D CA 2.436 56.556 54.000 0.201 0.000 0.833 927 D CB -0.428 40.452 40.800 0.132 0.000 0.954 927 D HN 0.196 nan 8.370 nan 0.000 0.455 928 T N 0.862 115.479 114.554 0.106 0.000 2.777 928 T HA -0.080 4.270 4.350 0.000 0.000 0.266 928 T C 2.047 176.638 174.700 -0.183 0.000 1.040 928 T CA 1.416 63.530 62.100 0.022 0.000 1.141 928 T CB -0.263 68.659 68.868 0.091 0.000 0.868 928 T HN 0.199 nan 8.240 nan 0.000 0.444 929 A N 1.793 124.503 122.820 -0.183 0.000 1.940 929 A HA -0.132 4.188 4.320 0.000 0.000 0.219 929 A C 2.294 179.610 177.584 -0.448 0.000 1.176 929 A CA 1.962 53.697 52.037 -0.504 0.000 0.631 929 A CB -0.486 18.428 19.000 -0.143 0.000 0.814 929 A HN 0.560 nan 8.150 nan 0.000 0.446 930 K N 0.215 120.474 120.400 -0.235 0.000 2.417 930 K HA 0.207 4.527 4.320 0.000 0.000 0.196 930 K C -0.099 176.432 176.600 -0.115 0.000 1.023 930 K CA -0.065 56.115 56.287 -0.178 0.000 1.122 930 K CB -0.457 32.010 32.500 -0.055 0.000 0.850 930 K HN 0.552 nan 8.250 nan 0.000 0.521 931 E N 2.087 122.211 120.200 -0.126 0.000 2.415 931 E HA 0.028 4.378 4.350 0.000 0.000 0.263 931 E C 0.097 176.609 176.600 -0.147 0.000 0.995 931 E CA 0.102 56.456 56.400 -0.076 0.000 0.915 931 E CB 0.837 30.557 29.700 0.034 0.000 0.951 931 E HN 0.267 nan 8.360 nan 0.000 0.449 932 D N 3.211 123.536 120.400 -0.126 0.000 2.149 932 D HA -0.229 4.411 4.640 0.000 0.000 0.194 932 D C 1.740 177.922 176.300 -0.197 0.000 1.001 932 D CA 2.143 56.059 54.000 -0.139 0.000 0.849 932 D CB -0.002 40.733 40.800 -0.109 0.000 0.939 932 D HN 0.751 nan 8.370 nan 0.000 0.449 933 E N 0.707 120.710 120.200 -0.329 0.000 2.409 933 E HA -0.114 4.236 4.350 0.000 0.000 0.198 933 E C 1.485 177.937 176.600 -0.245 0.000 1.024 933 E CA 0.844 57.003 56.400 -0.403 0.000 0.861 933 E CB -0.488 28.636 29.700 -0.959 0.000 0.788 933 E HN 0.252 nan 8.360 nan 0.000 0.521 934 N N -0.924 117.641 118.700 -0.224 0.000 2.184 934 N HA -0.010 4.730 4.740 0.000 0.000 0.206 934 N C 1.624 177.027 175.510 -0.178 0.000 1.151 934 N CA 0.521 53.447 53.050 -0.207 0.000 0.878 934 N CB 0.698 38.873 38.487 -0.519 0.000 1.014 934 N HN 0.284 nan 8.380 nan 0.000 0.512 935 R N 1.491 121.897 120.500 -0.157 0.000 2.117 935 R HA 0.023 4.363 4.340 0.000 0.000 0.243 935 R C 1.083 177.336 176.300 -0.078 0.000 1.143 935 R CA 1.370 57.395 56.100 -0.124 0.000 0.968 935 R CB -0.849 29.387 30.300 -0.107 0.000 0.863 935 R HN 0.370 nan 8.270 nan 0.000 0.444 936 N N 0.278 118.944 118.700 -0.056 0.000 2.461 936 N HA 0.046 4.786 4.740 0.000 0.000 0.188 936 N C 0.875 176.381 175.510 -0.008 0.000 1.134 936 N CA 0.670 53.700 53.050 -0.033 0.000 0.878 936 N CB 0.151 38.619 38.487 -0.031 0.000 0.972 936 N HN 0.508 nan 8.380 nan 0.000 0.456 937 K N 0.077 120.491 120.400 0.024 0.000 2.374 937 K HA 0.162 4.482 4.320 0.000 0.000 0.196 937 K C -0.263 176.386 176.600 0.082 0.000 1.023 937 K CA -0.041 56.294 56.287 0.080 0.000 1.103 937 K CB 0.441 33.069 32.500 0.214 0.000 0.848 937 K HN 0.043 nan 8.250 nan 0.000 0.528 938 N N 1.304 120.023 118.700 0.031 0.000 2.392 938 N HA 0.124 4.864 4.740 0.000 0.000 0.283 938 N C 0.176 175.658 175.510 -0.047 0.000 1.003 938 N CA -0.160 52.886 53.050 -0.007 0.000 0.892 938 N CB 1.924 40.380 38.487 -0.053 0.000 1.193 938 N HN 0.025 nan 8.380 nan 0.000 0.487 939 R N 2.079 122.545 120.500 -0.057 0.000 2.057 939 R HA -0.037 4.303 4.340 0.000 0.000 0.229 939 R C 0.101 176.368 176.300 -0.055 0.000 1.136 939 R CA 1.084 57.150 56.100 -0.057 0.000 0.952 939 R CB -0.089 30.172 30.300 -0.064 0.000 0.848 939 R HN 0.585 nan 8.270 nan 0.000 0.430 940 Y N -0.088 120.173 120.300 -0.065 0.000 2.328 940 Y HA 0.483 5.033 4.550 0.000 0.000 0.333 940 Y C 1.064 176.901 175.900 -0.104 0.000 0.958 940 Y CA -0.859 57.203 58.100 -0.062 0.000 1.167 940 Y CB 1.126 39.562 38.460 -0.040 0.000 1.151 940 Y HN 0.335 nan 8.280 nan 0.000 0.470 941 G N 0.876 109.614 108.800 -0.104 0.000 2.479 941 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 941 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 941 G C 1.030 175.797 174.900 -0.222 0.000 1.115 941 G CA 1.553 46.558 45.100 -0.158 0.000 0.757 941 G HN 0.645 nan 8.290 nan 0.000 0.560 942 N N -0.254 118.364 118.700 -0.137 0.000 2.405 942 N HA 0.073 4.813 4.740 0.000 0.000 0.175 942 N C 0.366 175.807 175.510 -0.115 0.000 1.051 942 N CA 0.206 53.205 53.050 -0.084 0.000 0.899 942 N CB 0.340 38.840 38.487 0.022 0.000 1.000 942 N HN 0.118 nan 8.380 nan 0.000 0.451 943 I N 2.929 123.412 120.570 -0.146 0.000 2.479 943 I HA 0.309 4.479 4.170 0.000 0.000 0.279 943 I C 0.071 176.061 176.117 -0.212 0.000 1.102 943 I CA -0.547 60.680 61.300 -0.122 0.000 1.196 943 I CB -0.673 37.291 38.000 -0.061 0.000 1.427 943 I HN -0.030 nan 8.210 nan 0.000 0.503 944 I N -0.111 120.234 120.570 -0.375 0.000 3.206 944 I HA 0.628 4.798 4.170 0.000 0.000 0.313 944 I C 0.036 176.043 176.117 -0.183 0.000 1.103 944 I CA -0.907 60.185 61.300 -0.347 0.000 0.985 944 I CB 2.250 39.912 38.000 -0.563 0.000 1.240 944 I HN 0.129 nan 8.210 nan 0.000 0.464 945 S N 1.620 117.318 115.700 -0.003 0.000 2.465 945 S HA 0.419 4.889 4.470 0.000 0.000 0.279 945 S C -0.701 174.050 174.600 0.252 0.000 1.201 945 S CA -0.320 57.922 58.200 0.070 0.000 1.053 945 S CB -0.200 63.053 63.200 0.087 0.000 0.953 945 S HN 0.355 nan 8.310 nan 0.000 0.488 946 Y N 3.566 124.013 120.300 0.245 0.000 2.610 946 Y HA 0.048 4.598 4.550 -0.000 0.000 0.332 946 Y C 1.768 177.697 175.900 0.049 0.000 1.201 946 Y CA -0.613 57.589 58.100 0.170 0.000 1.465 946 Y CB 0.259 38.710 38.460 -0.015 0.000 1.283 946 Y HN 0.673 nan 8.280 nan 0.000 0.563 947 D N 0.852 121.436 120.400 0.307 0.000 2.117 947 D HA -0.212 4.428 4.640 0.000 0.000 0.197 947 D C 2.046 178.435 176.300 0.148 0.000 0.987 947 D CA 1.822 55.947 54.000 0.209 0.000 0.829 947 D CB -0.194 40.728 40.800 0.202 0.000 0.961 947 D HN 0.810 nan 8.370 nan 0.000 0.460 948 H N 0.455 119.619 119.070 0.157 0.000 2.421 948 H HA -0.007 4.549 4.556 0.000 0.000 0.298 948 H C 1.529 176.947 175.328 0.151 0.000 1.087 948 H CA 1.665 57.781 56.048 0.113 0.000 1.330 948 H CB -0.154 29.641 29.762 0.054 0.000 1.388 948 H HN 0.135 nan 8.280 nan 0.000 0.526 949 S N 0.496 116.038 115.700 -0.263 0.000 2.559 949 S HA 0.122 4.592 4.470 0.000 0.000 0.226 949 S C 0.918 175.542 174.600 0.041 0.000 1.000 949 S CA -0.826 57.343 58.200 -0.053 0.000 0.948 949 S CB 0.144 63.239 63.200 -0.174 0.000 0.870 949 S HN 0.554 nan 8.310 nan 0.000 0.497 950 R N 0.918 121.428 120.500 0.016 0.000 2.594 950 R HA 0.496 4.836 4.340 0.000 0.000 0.272 950 R C -0.798 175.436 176.300 -0.110 0.000 1.074 950 R CA -0.582 55.492 56.100 -0.043 0.000 1.105 950 R CB 0.334 30.653 30.300 0.033 0.000 1.008 950 R HN 0.024 nan 8.270 nan 0.000 0.472 951 V N 3.333 123.048 119.914 -0.332 0.000 2.405 951 V HA 0.112 4.232 4.120 0.000 0.000 0.264 951 V C 0.388 176.371 176.094 -0.185 0.000 1.048 951 V CA -0.415 61.617 62.300 -0.448 0.000 0.966 951 V CB 0.648 32.099 31.823 -0.619 0.000 1.015 951 V HN 0.616 nan 8.190 nan 0.000 0.477 952 R N 5.594 126.070 120.500 -0.040 0.000 2.254 952 R HA 0.552 4.892 4.340 0.000 0.000 0.318 952 R C -0.197 176.096 176.300 -0.011 0.000 1.031 952 R CA -0.607 55.491 56.100 -0.003 0.000 0.905 952 R CB 0.837 31.168 30.300 0.051 0.000 1.050 952 R HN 0.649 nan 8.270 nan 0.000 0.456 953 L N 2.008 123.218 121.223 -0.021 0.000 2.350 953 L HA 0.388 4.728 4.340 0.000 0.000 0.275 953 L C 0.622 177.503 176.870 0.018 0.000 1.099 953 L CA -0.790 54.046 54.840 -0.008 0.000 0.808 953 L CB 0.917 42.967 42.059 -0.016 0.000 1.149 953 L HN 0.304 nan 8.230 nan 0.000 0.442 954 L N 2.942 124.179 121.223 0.024 0.000 2.593 954 L HA -0.022 4.318 4.340 0.000 0.000 0.287 954 L C 0.534 177.422 176.870 0.029 0.000 1.243 954 L CA -0.047 54.810 54.840 0.028 0.000 0.890 954 L CB 0.294 42.372 42.059 0.031 0.000 1.134 954 L HN 0.365 nan 8.230 nan 0.000 0.502 955 V N 4.808 124.738 119.914 0.027 0.000 2.530 955 V HA 0.275 4.395 4.120 0.000 0.000 0.282 955 V C 0.613 176.724 176.094 0.029 0.000 1.048 955 V CA -0.126 62.190 62.300 0.028 0.000 0.997 955 V CB 1.174 33.008 31.823 0.019 0.000 0.987 955 V HN 0.588 nan 8.190 nan 0.000 0.477 960 P HA -0.066 nan 4.420 nan 0.000 0.219 960 P C 0.492 177.722 177.300 -0.116 0.000 1.146 960 P CA 1.060 64.135 63.100 -0.042 0.000 0.808 960 P CB 0.123 31.773 31.700 -0.083 0.000 0.779 961 H N -1.732 117.357 119.070 0.033 0.000 2.533 961 H HA 0.106 4.662 4.556 -0.000 0.000 0.271 961 H C 1.524 176.894 175.328 0.070 0.000 1.000 961 H CA 0.564 56.639 56.048 0.044 0.000 1.149 961 H CB -0.434 29.340 29.762 0.021 0.000 1.375 961 H HN 0.139 nan 8.280 nan 0.000 0.582 962 S N -0.052 115.727 115.700 0.131 0.000 2.603 962 S HA -0.124 4.346 4.470 0.000 0.000 0.229 962 S C 1.356 176.008 174.600 0.086 0.000 0.972 962 S CA 0.662 58.924 58.200 0.103 0.000 0.935 962 S CB -0.033 63.210 63.200 0.071 0.000 0.769 962 S HN 0.527 nan 8.310 nan 0.000 0.536 963 D N -0.226 120.228 120.400 0.090 0.000 2.340 963 D HA -0.024 4.616 4.640 0.000 0.000 0.220 963 D C 0.028 176.384 176.300 0.093 0.000 1.039 963 D CA -0.366 53.676 54.000 0.070 0.000 0.866 963 D CB -0.457 40.373 40.800 0.050 0.000 0.913 963 D HN 0.527 nan 8.370 nan 0.000 0.523 964 Y N 0.738 121.047 120.300 0.014 0.000 2.330 964 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 964 Y C -0.865 175.025 175.900 -0.017 0.000 1.036 964 Y CA -1.292 56.810 58.100 0.004 0.000 1.125 964 Y CB 0.806 39.284 38.460 0.029 0.000 1.194 964 Y HN -0.061 nan 8.280 nan 0.000 0.469 965 I N 5.399 125.403 120.570 -0.943 0.000 2.769 965 I HA 0.325 4.495 4.170 0.000 0.000 0.298 965 I C -1.065 174.366 176.117 -1.142 0.000 1.128 965 I CA -0.942 59.858 61.300 -0.832 0.000 1.031 965 I CB 1.731 39.492 38.000 -0.399 0.000 1.235 965 I HN 0.666 nan 8.210 nan 0.000 0.423 966 N N 5.771 124.040 118.700 -0.718 0.000 2.744 966 N HA 0.477 5.217 4.740 0.000 0.000 0.290 966 N C -1.150 174.197 175.510 -0.272 0.000 1.206 966 N CA 0.274 53.102 53.050 -0.370 0.000 1.119 966 N CB -0.165 38.249 38.487 -0.120 0.000 1.449 966 N HN 0.663 nan 8.380 nan 0.000 0.514 967 A N 2.455 125.095 122.820 -0.301 0.000 2.574 967 A HA 0.674 4.994 4.320 0.000 0.000 0.297 967 A C -1.190 176.248 177.584 -0.244 0.000 1.062 967 A CA -0.936 50.953 52.037 -0.247 0.000 0.686 967 A CB 1.111 19.938 19.000 -0.289 0.000 1.285 967 A HN 0.569 nan 8.150 nan 0.000 0.403 968 N N -0.192 118.391 118.700 -0.196 0.000 2.235 968 N HA 0.568 5.308 4.740 0.000 0.000 0.293 968 N C -1.557 173.877 175.510 -0.127 0.000 1.083 968 N CA -0.455 52.499 53.050 -0.160 0.000 0.801 968 N CB 1.060 39.518 38.487 -0.050 0.000 1.559 968 N HN 0.549 nan 8.380 nan 0.000 0.472 969 Y N 1.161 121.467 120.300 0.010 0.000 2.597 969 Y HA 0.176 4.726 4.550 -0.000 0.000 0.336 969 Y C 0.342 176.297 175.900 0.092 0.000 1.216 969 Y CA 0.187 58.314 58.100 0.045 0.000 1.463 969 Y CB 0.376 38.856 38.460 0.033 0.000 1.303 969 Y HN 0.236 nan 8.280 nan 0.000 0.576 970 I N 3.608 124.374 120.570 0.327 0.000 2.447 970 I HA 0.168 4.338 4.170 0.000 0.000 0.287 970 I C -0.641 175.686 176.117 0.350 0.000 1.023 970 I CA -1.111 60.376 61.300 0.313 0.000 1.083 970 I CB 1.532 39.721 38.000 0.316 0.000 1.245 970 I HN 0.520 nan 8.210 nan 0.000 0.434 971 D N 4.469 125.020 120.400 0.253 0.000 2.414 971 D HA 0.344 4.984 4.640 0.000 0.000 0.242 971 D C 0.624 177.085 176.300 0.269 0.000 1.129 971 D CA 0.442 54.557 54.000 0.192 0.000 0.885 971 D CB 1.488 42.356 40.800 0.113 0.000 1.198 971 D HN 0.742 nan 8.370 nan 0.000 0.437 972 G N 0.224 109.124 108.800 0.167 0.000 2.613 972 G HA2 0.145 4.105 3.960 0.000 0.000 0.303 972 G HA3 0.145 4.105 3.960 0.000 0.000 0.303 972 G C 0.395 175.336 174.900 0.068 0.000 1.312 972 G CA -0.413 44.775 45.100 0.146 0.000 1.036 972 G HN 0.490 nan 8.290 nan 0.000 0.513 973 Y N -0.047 120.218 120.300 -0.059 0.000 2.114 973 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 973 Y C 3.129 178.977 175.900 -0.087 0.000 1.143 973 Y CA 3.309 61.377 58.100 -0.055 0.000 1.135 973 Y CB -0.667 37.756 38.460 -0.062 0.000 0.980 973 Y HN 0.594 nan 8.280 nan 0.000 0.499 974 H N -1.157 117.805 119.070 -0.180 0.000 2.535 974 H HA 0.682 5.238 4.556 0.000 0.000 0.273 974 H C 1.056 176.260 175.328 -0.208 0.000 0.983 974 H CA 0.874 56.775 56.048 -0.246 0.000 1.238 974 H CB -0.519 29.172 29.762 -0.120 0.000 1.412 974 H HN 0.414 nan 8.280 nan 0.000 0.562 975 R N 0.930 121.321 120.500 -0.181 0.000 2.508 975 R HA 0.474 4.814 4.340 0.000 0.000 0.283 975 R C -3.440 172.827 176.300 -0.055 0.000 1.120 975 R CA -1.264 54.766 56.100 -0.118 0.000 0.958 975 R CB 0.101 30.328 30.300 -0.121 0.000 1.215 975 R HN 0.414 nan 8.270 nan 0.000 0.427 976 P HA 0.182 nan 4.420 nan 0.000 0.272 976 P C -0.626 176.662 177.300 -0.020 0.000 1.223 976 P CA -0.053 63.033 63.100 -0.024 0.000 0.784 976 P CB 0.667 32.336 31.700 -0.051 0.000 0.923 977 R N -0.476 120.027 120.500 0.006 0.000 3.516 977 R HA -0.243 4.097 4.340 0.000 0.000 0.271 977 R C 1.421 177.749 176.300 0.046 0.000 1.098 977 R CA 0.526 56.630 56.100 0.007 0.000 0.732 977 R CB -2.438 27.704 30.300 -0.264 0.000 1.152 977 R HN 0.714 nan 8.270 nan 0.000 0.455 978 H N -0.510 118.507 119.070 -0.088 0.000 2.423 978 H HA -0.045 4.511 4.556 0.000 0.000 0.297 978 H C 0.078 175.192 175.328 -0.357 0.000 1.075 978 H CA 1.466 57.340 56.048 -0.289 0.000 1.342 978 H CB 0.278 29.740 29.762 -0.500 0.000 1.395 978 H HN 0.289 nan 8.280 nan 0.000 0.530 979 Y N -0.642 119.703 120.300 0.075 0.000 2.598 979 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 979 Y C -0.321 175.621 175.900 0.069 0.000 1.038 979 Y CA -1.082 57.032 58.100 0.022 0.000 1.100 979 Y CB 1.576 40.090 38.460 0.090 0.000 1.281 979 Y HN -0.171 nan 8.280 nan 0.000 0.488 980 I N 2.011 122.688 120.570 0.178 0.000 2.355 980 I HA 0.553 4.723 4.170 0.000 0.000 0.288 980 I C -0.452 175.686 176.117 0.034 0.000 0.999 980 I CA -0.755 60.567 61.300 0.037 0.000 1.163 980 I CB 1.318 39.247 38.000 -0.118 0.000 1.316 980 I HN 0.724 nan 8.210 nan 0.000 0.454 981 A N 4.777 127.607 122.820 0.017 0.000 2.289 981 A HA 0.729 5.049 4.320 0.000 0.000 0.298 981 A C -0.101 177.453 177.584 -0.050 0.000 1.208 981 A CA -0.126 51.906 52.037 -0.009 0.000 0.845 981 A CB 0.944 19.940 19.000 -0.006 0.000 1.125 981 A HN 0.648 nan 8.150 nan 0.000 0.517 982 T N 0.819 115.355 114.554 -0.031 0.000 2.816 982 T HA 0.484 4.834 4.350 0.000 0.000 0.299 982 T C -0.536 174.137 174.700 -0.043 0.000 1.230 982 T CA -0.534 61.529 62.100 -0.063 0.000 1.007 982 T CB 1.138 69.958 68.868 -0.080 0.000 1.289 982 T HN 0.901 nan 8.240 nan 0.000 0.508 983 Q N 1.024 120.767 119.800 -0.095 0.000 2.382 983 Q HA 0.564 4.904 4.340 0.000 0.000 0.229 983 Q C 0.560 176.436 176.000 -0.206 0.000 1.006 983 Q CA -0.726 55.012 55.803 -0.108 0.000 0.916 983 Q CB 0.177 28.843 28.738 -0.119 0.000 1.235 983 Q HN 0.756 nan 8.270 nan 0.000 0.512 984 G N 1.898 110.591 108.800 -0.178 0.000 2.365 984 G HA2 0.288 4.248 3.960 0.000 0.000 0.249 984 G HA3 0.288 4.248 3.960 0.000 0.000 0.249 984 G C -2.358 172.268 174.900 -0.456 0.000 1.288 984 G CA -1.035 43.829 45.100 -0.393 0.000 0.887 984 G HN 0.480 nan 8.290 nan 0.000 0.524 985 P HA -0.018 nan 4.420 nan 0.000 0.264 985 P C 0.182 177.313 177.300 -0.281 0.000 1.179 985 P CA 0.677 63.435 63.100 -0.570 0.000 0.763 985 P CB 0.458 31.636 31.700 -0.869 0.000 0.806 986 M N 1.814 121.300 119.600 -0.191 0.000 2.471 986 M HA 0.215 4.695 4.480 0.000 0.000 0.309 986 M C 1.696 177.949 176.300 -0.079 0.000 1.186 986 M CA -0.490 54.744 55.300 -0.109 0.000 1.008 986 M CB 0.824 33.377 32.600 -0.078 0.000 1.551 986 M HN 0.232 nan 8.290 nan 0.000 0.477 987 Q N 1.351 121.122 119.800 -0.048 0.000 2.156 987 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 987 Q C 1.259 177.255 176.000 -0.005 0.000 0.995 987 Q CA 2.410 58.200 55.803 -0.021 0.000 0.877 987 Q CB -0.033 28.695 28.738 -0.015 0.000 0.920 987 Q HN 0.718 nan 8.270 nan 0.000 0.416 988 E N -1.327 118.867 120.200 -0.011 0.000 2.152 988 E HA -0.079 4.271 4.350 0.000 0.000 0.192 988 E C 1.669 178.275 176.600 0.010 0.000 0.983 988 E CA 1.577 57.979 56.400 0.003 0.000 0.818 988 E CB -0.113 29.586 29.700 -0.001 0.000 0.758 988 E HN 0.617 nan 8.360 nan 0.000 0.467 989 T N -2.315 112.229 114.554 -0.016 0.000 3.069 989 T HA 0.144 4.494 4.350 0.000 0.000 0.252 989 T C 1.750 176.444 174.700 -0.010 0.000 1.053 989 T CA -0.113 61.976 62.100 -0.018 0.000 0.964 989 T CB 0.006 68.840 68.868 -0.056 0.000 1.005 989 T HN -0.078 nan 8.240 nan 0.000 0.532 990 V N 3.115 123.025 119.914 -0.006 0.000 2.282 990 V HA -0.284 3.836 4.120 0.000 0.000 0.249 990 V C 2.829 179.054 176.094 0.218 0.000 1.057 990 V CA 2.469 64.789 62.300 0.033 0.000 1.032 990 V CB -0.709 31.162 31.823 0.080 0.000 0.645 990 V HN 0.735 nan 8.190 nan 0.000 0.447 991 K N -0.009 120.521 120.400 0.217 0.000 2.057 991 K HA -0.219 4.101 4.320 0.000 0.000 0.207 991 K C 1.655 178.378 176.600 0.204 0.000 1.049 991 K CA 1.992 58.434 56.287 0.258 0.000 0.931 991 K CB -0.575 32.032 32.500 0.179 0.000 0.714 991 K HN 0.380 nan 8.250 nan 0.000 0.440 992 D N 0.744 121.215 120.400 0.119 0.000 2.144 992 D HA -0.144 4.496 4.640 0.000 0.000 0.199 992 D C 1.732 178.050 176.300 0.030 0.000 0.984 992 D CA 0.887 54.922 54.000 0.059 0.000 0.834 992 D CB -0.347 40.460 40.800 0.012 0.000 0.955 992 D HN 0.228 nan 8.370 nan 0.000 0.465 993 F N -0.056 119.794 119.950 -0.167 0.000 2.102 993 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 993 F C 1.998 177.599 175.800 -0.331 0.000 1.105 993 F CA 1.474 59.265 58.000 -0.349 0.000 1.239 993 F CB -0.371 38.291 39.000 -0.563 0.000 0.991 993 F HN -0.060 nan 8.300 nan 0.000 0.474 994 W N 0.442 121.754 121.300 0.021 0.000 2.436 994 W HA -0.040 4.620 4.660 0.000 0.000 0.284 994 W C 2.753 179.281 176.519 0.014 0.000 1.225 994 W CA 1.212 58.552 57.345 -0.007 0.000 1.271 994 W CB -0.424 29.106 29.460 0.117 0.000 1.114 994 W HN -0.107 nan 8.180 nan 0.000 0.559 995 R N 0.478 121.113 120.500 0.224 0.000 2.091 995 R HA -0.213 4.127 4.340 0.000 0.000 0.238 995 R C 2.216 178.567 176.300 0.087 0.000 1.136 995 R CA 1.977 58.176 56.100 0.164 0.000 0.959 995 R CB -0.575 29.789 30.300 0.106 0.000 0.856 995 R HN 0.187 nan 8.270 nan 0.000 0.437 996 M N 0.173 119.734 119.600 -0.065 0.000 2.086 996 M HA -0.168 4.312 4.480 0.000 0.000 0.261 996 M C 1.970 178.167 176.300 -0.172 0.000 1.067 996 M CA 1.761 56.968 55.300 -0.156 0.000 1.116 996 M CB -0.118 32.303 32.600 -0.297 0.000 1.348 996 M HN 0.238 nan 8.290 nan 0.000 0.407 997 I N -0.370 120.033 120.570 -0.278 0.000 2.145 997 I HA -0.394 3.776 4.170 0.000 0.000 0.244 997 I C 2.406 178.523 176.117 0.001 0.000 1.075 997 I CA 1.980 63.158 61.300 -0.204 0.000 1.332 997 I CB -0.697 37.140 38.000 -0.272 0.000 1.033 997 I HN 0.656 nan 8.210 nan 0.000 0.410 998 W N 1.552 122.852 121.300 0.001 0.000 2.378 998 W HA -0.251 4.409 4.660 0.000 0.000 0.313 998 W C 2.576 179.087 176.519 -0.014 0.000 1.197 998 W CA 1.891 59.253 57.345 0.029 0.000 1.304 998 W CB -0.395 29.096 29.460 0.051 0.000 1.148 998 W HN 0.266 nan 8.180 nan 0.000 0.494 999 Q N 0.149 119.994 119.800 0.075 0.000 2.096 999 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 999 Q C 1.683 177.624 176.000 -0.099 0.000 0.982 999 Q CA 1.836 57.636 55.803 -0.004 0.000 0.850 999 Q CB -0.193 28.563 28.738 0.031 0.000 0.901 999 Q HN 0.122 nan 8.270 nan 0.000 0.422 1000 E N 0.083 120.221 120.200 -0.104 0.000 2.489 1000 E HA -0.041 4.309 4.350 0.000 0.000 0.193 1000 E C 0.162 176.681 176.600 -0.136 0.000 1.057 1000 E CA 0.152 56.500 56.400 -0.086 0.000 0.866 1000 E CB 0.067 29.732 29.700 -0.060 0.000 0.916 1000 E HN 0.389 nan 8.360 nan 0.000 0.500 1001 N N 0.834 119.397 118.700 -0.229 0.000 2.747 1001 N HA -0.158 4.582 4.740 0.000 0.000 0.249 1001 N C -1.155 174.260 175.510 -0.159 0.000 1.107 1001 N CA 0.634 53.531 53.050 -0.255 0.000 0.707 1001 N CB -1.397 36.957 38.487 -0.222 0.000 1.054 1001 N HN -0.104 nan 8.380 nan 0.000 0.555 1002 S N -0.372 115.250 115.700 -0.131 0.000 2.549 1002 S HA 0.507 4.977 4.470 0.000 0.000 0.279 1002 S C 1.360 175.941 174.600 -0.032 0.000 1.321 1002 S CA 0.125 58.273 58.200 -0.086 0.000 1.054 1002 S CB 1.490 64.622 63.200 -0.113 0.000 0.899 1002 S HN 0.494 nan 8.310 nan 0.000 0.497 1003 A N 2.636 125.458 122.820 0.004 0.000 2.324 1003 A HA 0.455 4.775 4.320 0.000 0.000 0.220 1003 A C 0.553 178.215 177.584 0.130 0.000 1.209 1003 A CA -0.120 51.956 52.037 0.065 0.000 0.918 1003 A CB 0.391 19.422 19.000 0.051 0.000 0.959 1003 A HN 0.556 nan 8.150 nan 0.000 0.507 1004 S N -0.303 115.471 115.700 0.123 0.000 2.538 1004 S HA 0.686 5.156 4.470 0.000 0.000 0.288 1004 S C -0.908 173.793 174.600 0.169 0.000 1.108 1004 S CA -0.287 58.054 58.200 0.234 0.000 0.971 1004 S CB 1.470 64.834 63.200 0.273 0.000 1.041 1004 S HN 0.275 nan 8.310 nan 0.000 0.483 1005 I N 2.364 123.076 120.570 0.236 0.000 2.433 1005 I HA 0.465 4.636 4.170 0.000 0.000 0.292 1005 I C -0.945 175.313 176.117 0.235 0.000 1.001 1005 I CA -0.893 60.526 61.300 0.198 0.000 1.119 1005 I CB 1.866 40.011 38.000 0.243 0.000 1.289 1005 I HN 0.253 nan 8.210 nan 0.000 0.438 1006 V N 7.068 127.025 119.914 0.071 0.000 2.334 1006 V HA 0.373 4.493 4.120 0.000 0.000 0.281 1006 V C -0.123 175.862 176.094 -0.181 0.000 1.016 1006 V CA -0.456 61.810 62.300 -0.056 0.000 0.832 1006 V CB 1.500 33.024 31.823 -0.498 0.000 0.999 1006 V HN 0.701 nan 8.190 nan 0.000 0.439 1007 M N 6.245 125.783 119.600 -0.105 0.000 2.066 1007 M HA 0.484 4.964 4.480 0.000 0.000 0.340 1007 M C -0.889 175.332 176.300 -0.132 0.000 1.053 1007 M CA -0.362 54.687 55.300 -0.419 0.000 0.983 1007 M CB 1.218 33.612 32.600 -0.342 0.000 1.520 1007 M HN 0.412 nan 8.290 nan 0.000 0.428 1008 V N 3.681 123.439 119.914 -0.260 0.000 2.776 1008 V HA 0.359 4.479 4.120 0.000 0.000 0.332 1008 V C -0.089 175.929 176.094 -0.127 0.000 1.201 1008 V CA -0.235 61.980 62.300 -0.142 0.000 1.401 1008 V CB -0.053 31.557 31.823 -0.354 0.000 1.552 1008 V HN 0.933 nan 8.190 nan 0.000 0.605 1009 T N 0.339 114.902 114.554 0.015 0.000 2.840 1009 T HA 0.373 4.723 4.350 0.000 0.000 0.317 1009 T C -1.057 173.783 174.700 0.233 0.000 1.401 1009 T CA -0.496 61.637 62.100 0.056 0.000 1.028 1009 T CB 1.892 70.761 68.868 0.001 0.000 1.317 1009 T HN 0.302 nan 8.240 nan 0.000 0.495 1010 N N 2.082 120.901 118.700 0.199 0.000 2.463 1010 N HA 0.386 5.126 4.740 0.000 0.000 0.270 1010 N C 1.447 177.067 175.510 0.183 0.000 1.205 1010 N CA -0.433 52.766 53.050 0.249 0.000 0.974 1010 N CB 1.188 39.763 38.487 0.147 0.000 1.197 1010 N HN 0.527 nan 8.380 nan 0.000 0.504 1011 L N 0.344 121.685 121.223 0.196 0.000 2.056 1011 L HA -0.009 4.331 4.340 0.000 0.000 0.207 1011 L C 0.437 177.352 176.870 0.075 0.000 1.078 1011 L CA 0.961 55.878 54.840 0.128 0.000 0.749 1011 L CB 0.002 42.126 42.059 0.108 0.000 0.901 1011 L HN 0.187 nan 8.230 nan 0.000 0.433 1012 V N -0.210 119.747 119.914 0.071 0.000 2.588 1012 V HA 0.326 4.446 4.120 0.000 0.000 0.304 1012 V C -0.735 175.388 176.094 0.049 0.000 1.042 1012 V CA -0.729 61.599 62.300 0.047 0.000 0.877 1012 V CB 1.932 33.776 31.823 0.034 0.000 0.996 1012 V HN 0.127 nan 8.190 nan 0.000 0.425 1013 E N 2.815 123.040 120.200 0.041 0.000 2.241 1013 E HA 0.609 4.959 4.350 0.000 0.000 0.263 1013 E C 0.039 176.662 176.600 0.038 0.000 0.882 1013 E CA -0.720 55.705 56.400 0.041 0.000 0.769 1013 E CB 2.039 31.765 29.700 0.043 0.000 1.185 1013 E HN 1.081 nan 8.360 nan 0.000 0.415 1014 V N 2.514 122.448 119.914 0.033 0.000 5.578 1014 V HA -0.296 3.824 4.120 0.000 0.000 0.275 1014 V C 1.013 177.122 176.094 0.025 0.000 0.642 1014 V CA 1.890 64.207 62.300 0.028 0.000 0.613 1014 V CB -2.171 29.672 31.823 0.032 0.000 0.301 1014 V HN 1.094 nan 8.190 nan 0.000 0.782 1015 G N -1.216 107.597 108.800 0.022 0.000 2.162 1015 G HA2 0.368 4.328 3.960 0.000 0.000 0.260 1015 G HA3 0.368 4.328 3.960 0.000 0.000 0.260 1015 G C 0.404 175.315 174.900 0.017 0.000 0.976 1015 G CA 1.467 46.578 45.100 0.017 0.000 0.655 1015 G HN 3.021 nan 8.290 nan 0.000 0.533 1016 R N -0.285 120.229 120.500 0.023 0.000 2.534 1016 R HA 0.831 5.171 4.340 0.000 0.000 0.301 1016 R C 0.074 176.387 176.300 0.021 0.000 0.961 1016 R CA 0.044 56.157 56.100 0.022 0.000 0.871 1016 R CB 1.327 31.645 30.300 0.031 0.000 1.170 1016 R HN 1.026 nan 8.270 nan 0.000 0.446 1017 V N 3.969 123.891 119.914 0.013 0.000 2.521 1017 V HA 0.120 4.240 4.120 0.000 0.000 0.286 1017 V C 0.605 176.704 176.094 0.009 0.000 1.034 1017 V CA -0.117 62.189 62.300 0.010 0.000 1.045 1017 V CB 1.284 33.106 31.823 -0.002 0.000 0.974 1017 V HN 0.930 nan 8.190 nan 0.000 0.480 1018 K N 2.248 122.658 120.400 0.016 0.000 2.370 1018 K HA 0.293 4.613 4.320 0.000 0.000 0.194 1018 K C 0.075 176.680 176.600 0.008 0.000 1.070 1018 K CA 0.443 56.737 56.287 0.011 0.000 0.998 1018 K CB 0.657 33.168 32.500 0.019 0.000 0.911 1018 K HN 0.678 nan 8.250 nan 0.000 0.533 1019 C N 0.742 120.052 119.300 0.016 0.000 3.247 1019 C HA 0.348 4.808 4.460 0.000 0.000 0.375 1019 C C -1.066 173.928 174.990 0.005 0.000 1.102 1019 C CA -1.026 58.000 59.018 0.012 0.000 1.227 1019 C CB 0.597 28.401 27.740 0.106 0.000 1.586 1019 C HN 0.175 nan 8.230 nan 0.000 0.544 1020 V N 3.616 123.512 119.914 -0.030 0.000 2.686 1020 V HA 0.619 4.739 4.120 0.000 0.000 0.295 1020 V C 0.336 176.395 176.094 -0.057 0.000 1.057 1020 V CA -0.531 61.740 62.300 -0.048 0.000 1.012 1020 V CB 1.028 32.816 31.823 -0.058 0.000 1.006 1020 V HN 1.082 nan 8.190 nan 0.000 0.477 1021 R N 2.879 123.251 120.500 -0.214 0.000 2.449 1021 R HA 0.207 4.547 4.340 0.000 0.000 0.296 1021 R C 0.006 176.075 176.300 -0.386 0.000 1.047 1021 R CA 0.350 56.101 56.100 -0.582 0.000 1.018 1021 R CB 0.137 30.027 30.300 -0.683 0.000 0.962 1021 R HN 1.006 nan 8.270 nan 0.000 0.428 1022 Y N 2.195 122.283 120.300 -0.353 0.000 2.641 1022 Y HA 0.341 4.891 4.550 -0.000 0.000 0.248 1022 Y C -1.206 174.710 175.900 0.027 0.000 1.170 1022 Y CA -1.449 56.548 58.100 -0.172 0.000 1.201 1022 Y CB -0.243 38.058 38.460 -0.266 0.000 1.232 1022 Y HN 0.502 nan 8.280 nan 0.000 0.537 1023 W N 0.971 122.186 121.300 -0.140 0.000 2.864 1023 W HA 0.896 5.556 4.660 -0.000 0.000 0.343 1023 W C -3.251 173.361 176.519 0.153 0.000 1.109 1023 W CA -2.975 54.357 57.345 -0.022 0.000 1.192 1023 W CB 1.047 30.406 29.460 -0.169 0.000 1.426 1023 W HN -0.251 nan 8.180 nan 0.000 0.529 1024 P HA 0.133 nan 4.420 nan 0.000 0.284 1024 P C 0.036 177.532 177.300 0.325 0.000 1.258 1024 P CA -0.060 63.187 63.100 0.246 0.000 0.824 1024 P CB 2.001 33.824 31.700 0.204 0.000 1.038 1025 D N 0.067 120.566 120.400 0.165 0.000 2.183 1025 D HA -0.110 4.530 4.640 0.000 0.000 0.203 1025 D C 0.876 177.270 176.300 0.156 0.000 0.969 1025 D CA 1.559 55.660 54.000 0.167 0.000 0.842 1025 D CB 0.193 41.043 40.800 0.082 0.000 0.957 1025 D HN 0.472 nan 8.370 nan 0.000 0.484 1026 D N -1.738 118.740 120.400 0.130 0.000 2.880 1026 D HA 0.046 4.686 4.640 0.000 0.000 0.168 1026 D C -0.473 175.893 176.300 0.110 0.000 1.452 1026 D CA 0.364 54.425 54.000 0.101 0.000 1.553 1026 D CB 0.664 41.494 40.800 0.050 0.000 1.386 1026 D HN -0.084 nan 8.370 nan 0.000 0.208 1027 T N -0.114 114.468 114.554 0.045 0.000 2.912 1027 T HA 0.654 5.004 4.350 0.000 0.000 0.299 1027 T C -1.732 172.910 174.700 -0.097 0.000 1.052 1027 T CA -0.434 61.666 62.100 0.001 0.000 0.996 1027 T CB 1.345 70.205 68.868 -0.013 0.000 1.070 1027 T HN 0.138 nan 8.240 nan 0.000 0.465 1028 E N 1.534 121.605 120.200 -0.215 0.000 2.390 1028 E HA 0.512 4.862 4.350 0.000 0.000 0.280 1028 E C -1.593 174.598 176.600 -0.682 0.000 0.992 1028 E CA -0.916 55.209 56.400 -0.458 0.000 0.790 1028 E CB 2.476 31.826 29.700 -0.583 0.000 1.248 1028 E HN 0.379 nan 8.360 nan 0.000 0.447 1029 V N 2.319 121.825 119.914 -0.680 0.000 2.409 1029 V HA 0.330 4.450 4.120 0.000 0.000 0.291 1029 V C -1.390 174.347 176.094 -0.594 0.000 1.020 1029 V CA -0.701 61.277 62.300 -0.536 0.000 0.848 1029 V CB 0.393 32.047 31.823 -0.282 0.000 0.990 1029 V HN 0.529 nan 8.190 nan 0.000 0.430 1030 Y N 3.664 123.846 120.300 -0.196 0.000 2.402 1030 Y HA 0.650 5.200 4.550 0.000 0.000 0.332 1030 Y C 1.161 177.048 175.900 -0.022 0.000 0.960 1030 Y CA 0.368 58.417 58.100 -0.085 0.000 1.228 1030 Y CB 1.333 39.732 38.460 -0.102 0.000 1.120 1030 Y HN 0.912 nan 8.280 nan 0.000 0.491 1031 G N 3.120 111.983 108.800 0.105 0.000 2.675 1031 G HA2 -0.404 3.556 3.960 0.000 0.000 0.312 1031 G HA3 -0.404 3.556 3.960 0.000 0.000 0.312 1031 G C 0.500 175.390 174.900 -0.016 0.000 1.186 1031 G CA 0.870 46.003 45.100 0.054 0.000 0.965 1031 G HN 0.741 nan 8.290 nan 0.000 0.548 1032 D N 0.062 120.440 120.400 -0.036 0.000 2.535 1032 D HA 0.315 4.955 4.640 0.000 0.000 0.229 1032 D C 0.450 176.656 176.300 -0.155 0.000 1.238 1032 D CA -0.325 53.620 54.000 -0.092 0.000 0.824 1032 D CB 0.094 40.846 40.800 -0.079 0.000 1.045 1032 D HN 0.423 nan 8.370 nan 0.000 0.500 1033 I N 1.414 121.907 120.570 -0.129 0.000 2.297 1033 I HA 0.228 4.398 4.170 0.000 0.000 0.291 1033 I C 0.385 176.366 176.117 -0.227 0.000 1.033 1033 I CA -0.768 60.425 61.300 -0.179 0.000 1.253 1033 I CB 0.948 38.934 38.000 -0.024 0.000 1.396 1033 I HN -0.049 nan 8.210 nan 0.000 0.476 1034 K N 6.347 126.613 120.400 -0.224 0.000 2.248 1034 K HA 0.527 4.847 4.320 0.000 0.000 0.281 1034 K C -1.235 175.261 176.600 -0.173 0.000 1.054 1034 K CA -0.311 55.851 56.287 -0.209 0.000 0.903 1034 K CB 0.972 33.382 32.500 -0.149 0.000 1.077 1034 K HN 0.389 nan 8.250 nan 0.000 0.474 1035 V N 3.735 123.521 119.914 -0.214 0.000 2.487 1035 V HA 0.345 4.465 4.120 0.000 0.000 0.298 1035 V C -0.612 175.496 176.094 0.023 0.000 1.028 1035 V CA -0.733 61.477 62.300 -0.150 0.000 0.860 1035 V CB 1.974 33.536 31.823 -0.435 0.000 0.991 1035 V HN 0.837 nan 8.190 nan 0.000 0.427 1036 T N 5.515 120.180 114.554 0.185 0.000 2.841 1036 T HA 0.477 4.827 4.350 0.000 0.000 0.285 1036 T C -0.642 174.289 174.700 0.385 0.000 0.991 1036 T CA -0.391 61.844 62.100 0.226 0.000 0.966 1036 T CB 1.552 70.496 68.868 0.127 0.000 0.962 1036 T HN 0.453 nan 8.240 nan 0.000 0.438 1037 L N 5.336 126.776 121.223 0.362 0.000 2.410 1037 L HA 0.450 4.790 4.340 0.000 0.000 0.273 1037 L C 0.822 177.697 176.870 0.009 0.000 1.144 1037 L CA 0.181 55.101 54.840 0.134 0.000 0.863 1037 L CB 0.011 42.159 42.059 0.148 0.000 1.140 1037 L HN 0.802 nan 8.230 nan 0.000 0.463 1038 I N 0.402 120.913 120.570 -0.099 0.000 4.323 1038 I HA 0.474 4.644 4.170 0.000 0.000 0.328 1038 I C 0.140 176.207 176.117 -0.083 0.000 1.310 1038 I CA -0.189 61.080 61.300 -0.052 0.000 1.186 1038 I CB 0.362 38.357 38.000 -0.007 0.000 1.130 1038 I HN 0.640 nan 8.210 nan 0.000 0.411 1039 E N 0.873 120.977 120.200 -0.159 0.000 2.363 1039 E HA 0.428 4.778 4.350 0.000 0.000 0.281 1039 E C -1.440 175.060 176.600 -0.167 0.000 0.953 1039 E CA -0.528 55.798 56.400 -0.124 0.000 0.778 1039 E CB 2.322 31.968 29.700 -0.090 0.000 1.220 1039 E HN 0.105 nan 8.360 nan 0.000 0.431 1040 T N 2.841 117.334 114.554 -0.101 0.000 2.812 1040 T HA 0.303 4.653 4.350 0.000 0.000 0.282 1040 T C -0.950 173.719 174.700 -0.053 0.000 0.990 1040 T CA -0.623 61.426 62.100 -0.086 0.000 0.960 1040 T CB 1.320 70.161 68.868 -0.045 0.000 0.948 1040 T HN 0.423 nan 8.240 nan 0.000 0.438 1041 E N 4.445 124.618 120.200 -0.046 0.000 2.255 1041 E HA 0.294 4.644 4.350 0.000 0.000 0.245 1041 E C -2.590 173.990 176.600 -0.033 0.000 0.909 1041 E CA -2.392 53.993 56.400 -0.026 0.000 0.747 1041 E CB 1.124 30.824 29.700 -0.001 0.000 1.215 1041 E HN 0.268 nan 8.360 nan 0.000 0.424 1042 P HA 0.238 nan 4.420 nan 0.000 0.286 1042 P C -0.759 176.454 177.300 -0.145 0.000 1.269 1042 P CA -0.254 62.794 63.100 -0.087 0.000 0.787 1042 P CB 1.488 33.149 31.700 -0.065 0.000 0.920 1043 L N 1.815 122.880 121.223 -0.263 0.000 2.183 1043 L HA 0.621 4.961 4.340 0.000 0.000 0.253 1043 L C 1.884 178.566 176.870 -0.314 0.000 1.048 1043 L CA -0.788 53.844 54.840 -0.347 0.000 0.890 1043 L CB 0.445 42.111 42.059 -0.655 0.000 1.476 1043 L HN 0.222 nan 8.230 nan 0.000 0.455 1044 A N -0.666 121.999 122.820 -0.257 0.000 1.877 1044 A HA -0.096 4.224 4.320 0.000 0.000 0.216 1044 A C 1.533 179.007 177.584 -0.183 0.000 1.186 1044 A CA 1.732 53.672 52.037 -0.162 0.000 0.620 1044 A CB -0.318 18.631 19.000 -0.085 0.000 0.822 1044 A HN 0.792 nan 8.150 nan 0.000 0.443 1045 E N -2.630 117.449 120.200 -0.201 0.000 2.562 1045 E HA 0.257 4.607 4.350 0.000 0.000 0.214 1045 E C -0.840 175.573 176.600 -0.312 0.000 0.979 1045 E CA -0.151 56.092 56.400 -0.261 0.000 1.002 1045 E CB 0.577 30.184 29.700 -0.155 0.000 1.048 1045 E HN 0.817 nan 8.360 nan 0.000 0.488 1046 Y N -3.368 116.831 120.300 -0.167 0.000 2.713 1046 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 1046 Y C -1.442 174.478 175.900 0.034 0.000 1.222 1046 Y CA -1.488 56.576 58.100 -0.060 0.000 1.061 1046 Y CB 1.161 39.788 38.460 0.278 0.000 1.314 1046 Y HN -0.253 nan 8.280 nan 0.000 0.453 1047 V N 3.016 123.081 119.914 0.251 0.000 2.686 1047 V HA 0.640 4.760 4.120 0.000 0.000 0.306 1047 V C -1.438 174.797 176.094 0.234 0.000 1.065 1047 V CA -0.940 61.437 62.300 0.129 0.000 0.894 1047 V CB 1.666 33.497 31.823 0.014 0.000 1.004 1047 V HN 0.749 nan 8.190 nan 0.000 0.424 1048 I N 7.183 127.838 120.570 0.141 0.000 2.339 1048 I HA 0.581 4.751 4.170 0.000 0.000 0.290 1048 I C 0.056 176.090 176.117 -0.138 0.000 0.994 1048 I CA -0.543 60.740 61.300 -0.029 0.000 1.191 1048 I CB 1.433 39.401 38.000 -0.054 0.000 1.343 1048 I HN 0.498 nan 8.210 nan 0.000 0.458 1049 R N 4.272 124.635 120.500 -0.228 0.000 2.445 1049 R HA 0.627 4.967 4.340 0.000 0.000 0.308 1049 R C -0.864 175.139 176.300 -0.496 0.000 0.961 1049 R CA -0.699 55.181 56.100 -0.367 0.000 0.862 1049 R CB 1.995 32.067 30.300 -0.380 0.000 1.144 1049 R HN 0.462 nan 8.270 nan 0.000 0.447 1050 T N 3.161 117.377 114.554 -0.563 0.000 2.823 1050 T HA 0.592 4.942 4.350 0.000 0.000 0.279 1050 T C -0.814 173.551 174.700 -0.557 0.000 0.998 1050 T CA -0.398 61.474 62.100 -0.381 0.000 0.994 1050 T CB 0.671 69.432 68.868 -0.179 0.000 0.960 1050 T HN 0.260 nan 8.240 nan 0.000 0.448 1051 F N 0.804 120.805 119.950 0.085 0.000 2.603 1051 F HA 0.580 5.107 4.527 -0.000 0.000 0.317 1051 F C 0.813 176.683 175.800 0.118 0.000 1.066 1051 F CA -1.130 56.941 58.000 0.118 0.000 0.941 1051 F CB 1.732 40.842 39.000 0.184 0.000 1.291 1051 F HN 0.511 nan 8.300 nan 0.000 0.472 1052 T N -0.668 114.072 114.554 0.311 0.000 2.907 1052 T HA 0.802 5.152 4.350 0.000 0.000 0.284 1052 T C -0.917 173.930 174.700 0.245 0.000 1.004 1052 T CA -0.651 61.592 62.100 0.237 0.000 1.063 1052 T CB 1.421 70.386 68.868 0.161 0.000 0.992 1052 T HN 0.412 nan 8.240 nan 0.000 0.483 1053 V N 2.754 122.824 119.914 0.260 0.000 2.686 1053 V HA 0.632 4.752 4.120 0.000 0.000 0.306 1053 V C -0.560 175.736 176.094 0.337 0.000 1.065 1053 V CA -0.781 61.685 62.300 0.277 0.000 0.894 1053 V CB 1.574 33.651 31.823 0.422 0.000 1.004 1053 V HN 1.084 nan 8.190 nan 0.000 0.424 1054 Q N 3.092 122.947 119.800 0.091 0.000 2.284 1054 Q HA 0.444 4.784 4.340 0.000 0.000 0.269 1054 Q C -1.250 174.450 176.000 -0.498 0.000 1.026 1054 Q CA -0.801 54.938 55.803 -0.105 0.000 0.831 1054 Q CB 2.495 31.227 28.738 -0.009 0.000 1.322 1054 Q HN 0.739 nan 8.270 nan 0.000 0.419 1055 K N 3.710 123.499 120.400 -1.018 0.000 2.276 1055 K HA 0.239 4.559 4.320 0.000 0.000 0.285 1055 K C -0.700 175.716 176.600 -0.307 0.000 1.062 1055 K CA -0.277 55.505 56.287 -0.842 0.000 0.918 1055 K CB 0.667 32.391 32.500 -1.294 0.000 1.055 1055 K HN 0.461 nan 8.250 nan 0.000 0.477 1056 K N 2.010 122.283 120.400 -0.211 0.000 2.436 1056 K HA 0.018 4.338 4.320 0.000 0.000 0.275 1056 K C 0.839 177.373 176.600 -0.109 0.000 0.999 1056 K CA 0.936 57.142 56.287 -0.135 0.000 0.980 1056 K CB 0.520 32.944 32.500 -0.126 0.000 0.919 1056 K HN 0.975 nan 8.250 nan 0.000 0.484 1057 G N 1.438 110.114 108.800 -0.206 0.000 2.199 1057 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 1057 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 1057 G C -0.558 173.854 174.900 -0.814 0.000 0.982 1057 G CA 0.040 44.887 45.100 -0.421 0.000 0.632 1057 G HN 0.546 nan 8.290 nan 0.000 0.529 1058 Y N -1.372 118.748 120.300 -0.300 0.000 2.598 1058 Y HA 0.719 5.269 4.550 0.000 0.000 0.340 1058 Y C 1.197 176.906 175.900 -0.317 0.000 1.038 1058 Y CA -0.938 56.957 58.100 -0.341 0.000 1.100 1058 Y CB 1.235 39.615 38.460 -0.132 0.000 1.281 1058 Y HN 0.049 nan 8.280 nan 0.000 0.488 1059 H N -0.630 118.567 119.070 0.211 0.000 2.575 1059 H HA 0.080 4.636 4.556 -0.000 0.000 0.267 1059 H C -0.161 175.268 175.328 0.168 0.000 0.966 1059 H CA 0.126 56.256 56.048 0.137 0.000 1.165 1059 H CB 0.541 30.364 29.762 0.101 0.000 1.433 1059 H HN 0.653 nan 8.280 nan 0.000 0.544 1060 E N 1.429 121.825 120.200 0.326 0.000 2.316 1060 E HA 0.263 4.613 4.350 0.000 0.000 0.275 1060 E C -0.664 176.146 176.600 0.350 0.000 1.029 1060 E CA -0.261 56.334 56.400 0.326 0.000 0.871 1060 E CB 0.551 30.477 29.700 0.378 0.000 1.022 1060 E HN 0.167 nan 8.360 nan 0.000 0.418 1061 I N 5.258 125.983 120.570 0.259 0.000 2.410 1061 I HA 0.370 4.540 4.170 0.000 0.000 0.286 1061 I C 0.110 176.355 176.117 0.213 0.000 1.009 1061 I CA -0.653 60.794 61.300 0.244 0.000 1.111 1061 I CB 1.506 39.607 38.000 0.167 0.000 1.262 1061 I HN 0.426 nan 8.210 nan 0.000 0.443 1062 R N 3.988 124.640 120.500 0.254 0.000 2.758 1062 R HA 0.530 4.870 4.340 0.000 0.000 0.265 1062 R C -0.616 175.794 176.300 0.183 0.000 1.016 1062 R CA -0.867 55.337 56.100 0.173 0.000 1.040 1062 R CB 2.117 32.495 30.300 0.131 0.000 1.152 1062 R HN 0.536 nan 8.270 nan 0.000 0.503 1063 E N 1.868 122.154 120.200 0.143 0.000 2.179 1063 E HA 0.395 4.745 4.350 0.000 0.000 0.275 1063 E C -1.571 175.132 176.600 0.173 0.000 0.945 1063 E CA -0.646 55.847 56.400 0.155 0.000 0.792 1063 E CB 1.421 31.185 29.700 0.107 0.000 1.125 1063 E HN 0.336 nan 8.360 nan 0.000 0.397 1064 L N 3.759 125.125 121.223 0.238 0.000 2.401 1064 L HA 0.598 4.938 4.340 0.000 0.000 0.266 1064 L C -1.326 175.699 176.870 0.258 0.000 0.991 1064 L CA -0.575 54.425 54.840 0.265 0.000 0.818 1064 L CB 1.614 43.893 42.059 0.366 0.000 1.321 1064 L HN 0.552 nan 8.230 nan 0.000 0.413 1065 R N 3.779 124.370 120.500 0.152 0.000 2.562 1065 R HA 0.564 4.904 4.340 0.000 0.000 0.298 1065 R C -1.457 174.815 176.300 -0.047 0.000 0.961 1065 R CA -0.914 55.148 56.100 -0.063 0.000 0.881 1065 R CB 2.024 32.093 30.300 -0.385 0.000 1.159 1065 R HN 0.423 nan 8.270 nan 0.000 0.450 1066 L N 4.127 125.327 121.223 -0.038 0.000 2.264 1066 L HA 0.422 4.762 4.340 0.000 0.000 0.287 1066 L C -1.421 175.370 176.870 -0.133 0.000 1.039 1066 L CA -0.288 54.568 54.840 0.027 0.000 0.829 1066 L CB 0.342 42.483 42.059 0.136 0.000 1.211 1066 L HN 0.445 nan 8.230 nan 0.000 0.427 1067 F N 4.873 124.896 119.950 0.121 0.000 2.375 1067 F HA 0.306 4.833 4.527 0.000 0.000 0.362 1067 F C 0.486 176.549 175.800 0.439 0.000 1.129 1067 F CA -0.130 57.993 58.000 0.206 0.000 1.154 1067 F CB 0.244 39.174 39.000 -0.116 0.000 1.205 1067 F HN 0.535 nan 8.300 nan 0.000 0.513 1068 H N 4.756 124.094 119.070 0.446 0.000 2.638 1068 H HA 0.258 4.814 4.556 0.000 0.000 0.303 1068 H C -1.193 174.310 175.328 0.293 0.000 1.034 1068 H CA -0.968 55.229 56.048 0.248 0.000 1.225 1068 H CB 0.651 30.411 29.762 -0.004 0.000 1.394 1068 H HN 0.539 nan 8.280 nan 0.000 0.477 1069 F N 4.838 124.829 119.950 0.068 0.000 2.420 1069 F HA 0.102 4.629 4.527 -0.000 0.000 0.352 1069 F C 0.989 176.715 175.800 -0.122 0.000 1.108 1069 F CA -0.036 57.787 58.000 -0.295 0.000 1.162 1069 F CB 1.265 39.794 39.000 -0.786 0.000 1.118 1069 F HN 0.584 nan 8.300 nan 0.000 0.510 1070 T N -0.852 113.348 114.554 -0.590 0.000 3.044 1070 T HA 0.138 4.488 4.350 0.000 0.000 0.260 1070 T C 0.795 175.287 174.700 -0.346 0.000 1.019 1070 T CA 0.193 62.040 62.100 -0.421 0.000 0.921 1070 T CB -0.057 68.547 68.868 -0.440 0.000 1.053 1070 T HN 0.413 nan 8.240 nan 0.000 0.533 1071 S N 0.564 115.923 115.700 -0.568 0.000 2.663 1071 S HA 0.270 4.740 4.470 0.000 0.000 0.243 1071 S C -0.832 173.797 174.600 0.049 0.000 1.009 1071 S CA -0.797 57.224 58.200 -0.299 0.000 0.988 1071 S CB -0.020 62.929 63.200 -0.419 0.000 0.896 1071 S HN 0.612 nan 8.310 nan 0.000 0.502 1072 W N 4.572 125.898 121.300 0.042 0.000 2.338 1072 W HA 0.455 5.115 4.660 0.000 0.000 0.315 1072 W C -3.394 173.129 176.519 0.008 0.000 1.005 1072 W CA -3.278 54.131 57.345 0.107 0.000 1.380 1072 W CB 0.663 30.252 29.460 0.216 0.000 1.235 1072 W HN -0.019 nan 8.180 nan 0.000 0.409 1073 P HA -0.026 nan 4.420 nan 0.000 0.271 1073 P C -0.031 177.357 177.300 0.148 0.000 1.220 1073 P CA 0.242 63.452 63.100 0.183 0.000 0.768 1073 P CB 0.698 32.467 31.700 0.114 0.000 0.848 1074 D N 2.345 122.740 120.400 -0.008 0.000 2.629 1074 D HA -0.157 4.483 4.640 0.000 0.000 0.228 1074 D C 0.560 176.789 176.300 -0.118 0.000 1.127 1074 D CA 1.034 54.912 54.000 -0.203 0.000 0.855 1074 D CB 0.002 40.621 40.800 -0.301 0.000 1.180 1074 D HN 0.542 nan 8.370 nan 0.000 0.484 1075 H N -0.746 118.337 119.070 0.022 0.000 3.366 1075 H HA -0.180 4.376 4.556 0.000 0.000 0.233 1075 H C 0.790 176.155 175.328 0.062 0.000 1.102 1075 H CA 1.007 57.078 56.048 0.039 0.000 1.184 1075 H CB -1.330 28.448 29.762 0.027 0.000 1.216 1075 H HN 0.406 nan 8.280 nan 0.000 0.317 1076 G N -0.410 108.499 108.800 0.181 0.000 3.140 1076 G HA2 0.706 4.666 3.960 0.000 0.000 0.271 1076 G HA3 0.706 4.666 3.960 0.000 0.000 0.271 1076 G C -0.604 174.374 174.900 0.130 0.000 1.370 1076 G CA -0.270 44.909 45.100 0.132 0.000 1.014 1076 G HN 0.708 nan 8.290 nan 0.000 0.541 1077 V N -2.885 116.946 119.914 -0.139 0.000 2.971 1077 V HA 0.789 4.909 4.120 0.000 0.000 0.309 1077 V C -2.848 172.855 176.094 -0.651 0.000 1.130 1077 V CA -2.292 59.630 62.300 -0.629 0.000 0.964 1077 V CB 1.719 33.106 31.823 -0.727 0.000 1.029 1077 V HN 0.590 nan 8.190 nan 0.000 0.427 1078 P HA 0.221 nan 4.420 nan 0.000 0.267 1078 P C 1.191 178.285 177.300 -0.344 0.000 1.200 1078 P CA 0.109 62.908 63.100 -0.502 0.000 0.772 1078 P CB 0.421 31.867 31.700 -0.422 0.000 0.855 1079 C N 0.037 119.160 119.300 -0.296 0.000 2.413 1079 C HA -0.065 4.395 4.460 0.000 0.000 0.277 1079 C C 0.783 175.410 174.990 -0.604 0.000 1.265 1079 C CA 0.453 59.180 59.018 -0.485 0.000 1.752 1079 C CB -1.726 25.634 27.740 -0.633 0.000 1.998 1079 C HN 0.438 nan 8.230 nan 0.000 0.489 1080 Y N -1.005 119.319 120.300 0.041 0.000 2.536 1080 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 1080 Y C 1.011 176.996 175.900 0.143 0.000 1.000 1080 Y CA -0.481 57.666 58.100 0.078 0.000 1.051 1080 Y CB 1.310 39.798 38.460 0.048 0.000 1.259 1080 Y HN -0.053 nan 8.280 nan 0.000 0.468 1081 A N 0.141 123.120 122.820 0.265 0.000 2.123 1081 A HA -0.020 4.300 4.320 0.000 0.000 0.214 1081 A C 1.763 179.415 177.584 0.114 0.000 1.152 1081 A CA 1.548 53.650 52.037 0.109 0.000 0.728 1081 A CB -0.908 17.974 19.000 -0.197 0.000 0.814 1081 A HN 0.895 nan 8.150 nan 0.000 0.464 1082 T N 0.139 114.781 114.554 0.146 0.000 2.665 1082 T HA -0.134 4.216 4.350 0.000 0.000 0.268 1082 T C 1.997 176.801 174.700 0.174 0.000 1.035 1082 T CA 1.687 63.852 62.100 0.109 0.000 1.151 1082 T CB -0.663 68.242 68.868 0.061 0.000 0.862 1082 T HN 0.547 nan 8.240 nan 0.000 0.438 1083 G N 1.247 110.201 108.800 0.256 0.000 2.418 1083 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 1083 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 1083 G C 1.524 176.714 174.900 0.484 0.000 1.158 1083 G CA 0.726 46.059 45.100 0.388 0.000 0.771 1083 G HN 0.412 nan 8.290 nan 0.000 0.545 1084 L N 0.489 121.911 121.223 0.331 0.000 2.083 1084 L HA 0.092 4.432 4.340 0.000 0.000 0.209 1084 L C 2.664 179.608 176.870 0.123 0.000 1.083 1084 L CA 1.307 56.141 54.840 -0.010 0.000 0.752 1084 L CB -0.348 41.577 42.059 -0.222 0.000 0.899 1084 L HN 0.208 nan 8.230 nan 0.000 0.433 1085 L N -1.052 120.231 121.223 0.100 0.000 2.093 1085 L HA -0.096 4.244 4.340 0.000 0.000 0.208 1085 L C 2.509 179.436 176.870 0.095 0.000 1.085 1085 L CA 1.096 55.969 54.840 0.056 0.000 0.755 1085 L CB -1.340 40.727 42.059 0.012 0.000 0.904 1085 L HN 0.446 nan 8.230 nan 0.000 0.435 1086 G N -0.188 108.714 108.800 0.169 0.000 2.418 1086 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 1086 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 1086 G C 1.488 176.475 174.900 0.144 0.000 1.158 1086 G CA 0.606 45.822 45.100 0.193 0.000 0.771 1086 G HN 0.305 nan 8.290 nan 0.000 0.545 1087 F N 1.345 121.236 119.950 -0.098 0.000 2.102 1087 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 1087 F C 2.694 178.408 175.800 -0.142 0.000 1.105 1087 F CA 1.507 59.274 58.000 -0.389 0.000 1.239 1087 F CB -0.342 38.495 39.000 -0.271 0.000 0.991 1087 F HN 0.004 nan 8.300 nan 0.000 0.474 1088 V N 0.769 120.721 119.914 0.063 0.000 2.332 1088 V HA -0.333 3.787 4.120 0.000 0.000 0.248 1088 V C 2.573 178.600 176.094 -0.111 0.000 1.055 1088 V CA 2.360 64.632 62.300 -0.047 0.000 1.038 1088 V CB -0.805 30.971 31.823 -0.078 0.000 0.651 1088 V HN 0.292 nan 8.190 nan 0.000 0.450 1089 R N -0.512 119.958 120.500 -0.051 0.000 2.091 1089 R HA -0.183 4.157 4.340 0.000 0.000 0.238 1089 R C 2.509 178.806 176.300 -0.005 0.000 1.136 1089 R CA 1.597 57.687 56.100 -0.016 0.000 0.959 1089 R CB -0.219 30.087 30.300 0.009 0.000 0.856 1089 R HN 0.558 nan 8.270 nan 0.000 0.437 1090 Q N -0.334 119.435 119.800 -0.051 0.000 2.084 1090 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 1090 Q C 2.200 178.129 176.000 -0.119 0.000 0.978 1090 Q CA 1.706 57.515 55.803 0.010 0.000 0.844 1090 Q CB -0.156 28.620 28.738 0.064 0.000 0.898 1090 Q HN 0.272 nan 8.270 nan 0.000 0.426 1091 V N 1.475 121.080 119.914 -0.514 0.000 2.343 1091 V HA -0.249 3.871 4.120 0.000 0.000 0.247 1091 V C 2.258 178.210 176.094 -0.236 0.000 1.051 1091 V CA 1.767 63.616 62.300 -0.751 0.000 1.036 1091 V CB -0.458 30.923 31.823 -0.737 0.000 0.654 1091 V HN 0.313 nan 8.190 nan 0.000 0.451 1092 K N -0.840 119.504 120.400 -0.093 0.000 2.057 1092 K HA -0.168 4.152 4.320 0.000 0.000 0.207 1092 K C 2.106 178.742 176.600 0.060 0.000 1.049 1092 K CA 1.740 58.028 56.287 0.003 0.000 0.931 1092 K CB -0.314 32.194 32.500 0.014 0.000 0.714 1092 K HN 0.426 nan 8.250 nan 0.000 0.440 1093 F N 1.291 121.219 119.950 -0.037 0.000 2.146 1093 F HA -0.100 4.427 4.527 0.000 0.000 0.298 1093 F C 1.696 177.517 175.800 0.036 0.000 1.096 1093 F CA 1.305 59.310 58.000 0.008 0.000 1.275 1093 F CB 0.116 39.132 39.000 0.026 0.000 1.008 1093 F HN -0.114 nan 8.300 nan 0.000 0.480 1094 L N -0.771 120.554 121.223 0.170 0.000 2.408 1094 L HA 0.041 4.381 4.340 0.000 0.000 0.215 1094 L C 0.328 177.266 176.870 0.114 0.000 1.081 1094 L CA -0.041 54.902 54.840 0.172 0.000 0.840 1094 L CB -0.550 41.761 42.059 0.420 0.000 1.002 1094 L HN -0.016 nan 8.230 nan 0.000 0.468 1095 N N 1.863 120.607 118.700 0.074 0.000 2.440 1095 N HA 0.045 4.785 4.740 0.000 0.000 0.265 1095 N C -2.444 173.076 175.510 0.017 0.000 1.239 1095 N CA -1.012 52.075 53.050 0.062 0.000 0.909 1095 N CB 0.627 39.119 38.487 0.010 0.000 1.066 1095 N HN -0.122 nan 8.380 nan 0.000 0.474 1096 P HA 0.169 nan 4.420 nan 0.000 0.276 1096 P C -2.140 175.151 177.300 -0.014 0.000 1.253 1096 P CA -1.366 61.729 63.100 -0.008 0.000 0.766 1096 P CB 0.929 32.630 31.700 0.001 0.000 0.845 1097 P HA -0.095 nan 4.420 nan 0.000 0.226 1097 P C 0.807 178.099 177.300 -0.014 0.000 1.153 1097 P CA 1.199 64.296 63.100 -0.005 0.000 0.777 1097 P CB 0.310 32.005 31.700 -0.009 0.000 0.794 1098 E N -0.216 119.970 120.200 -0.023 0.000 2.358 1098 E HA 0.094 4.444 4.350 0.000 0.000 0.195 1098 E C 1.133 177.710 176.600 -0.039 0.000 1.010 1098 E CA -0.118 56.264 56.400 -0.029 0.000 0.856 1098 E CB -0.105 29.579 29.700 -0.028 0.000 0.795 1098 E HN 0.244 nan 8.360 nan 0.000 0.504 1099 A N 1.065 123.861 122.820 -0.040 0.000 2.292 1099 A HA 0.474 4.794 4.320 0.000 0.000 0.265 1099 A C 0.888 178.431 177.584 -0.069 0.000 1.133 1099 A CA 0.114 52.118 52.037 -0.055 0.000 0.807 1099 A CB 0.045 19.020 19.000 -0.042 0.000 1.102 1099 A HN 0.207 nan 8.150 nan 0.000 0.502 1100 G N -1.137 107.613 108.800 -0.083 0.000 2.516 1100 G HA2 0.486 4.446 3.960 0.000 0.000 0.276 1100 G HA3 0.486 4.446 3.960 0.000 0.000 0.276 1100 G C -2.625 172.215 174.900 -0.100 0.000 1.390 1100 G CA -1.054 43.996 45.100 -0.083 0.000 1.050 1100 G HN 0.559 nan 8.290 nan 0.000 0.519 1101 P HA 0.117 nan 4.420 nan 0.000 0.266 1101 P C -0.083 177.140 177.300 -0.127 0.000 1.195 1101 P CA 0.066 63.096 63.100 -0.117 0.000 0.768 1101 P CB 0.520 32.232 31.700 0.021 0.000 0.838 1102 I N 2.294 122.746 120.570 -0.196 0.000 2.587 1102 I HA 0.001 4.171 4.170 0.000 0.000 0.284 1102 I C 0.292 176.430 176.117 0.034 0.000 1.134 1102 I CA -0.138 61.123 61.300 -0.065 0.000 1.410 1102 I CB 0.313 38.290 38.000 -0.038 0.000 1.392 1102 I HN 0.015 nan 8.210 nan 0.000 0.545 1103 V N 8.215 128.131 119.914 0.003 0.000 2.432 1103 V HA 0.175 4.295 4.120 0.000 0.000 0.271 1103 V C 0.221 176.340 176.094 0.041 0.000 1.046 1103 V CA -0.353 61.943 62.300 -0.007 0.000 0.945 1103 V CB 1.271 33.023 31.823 -0.119 0.000 0.992 1103 V HN 0.394 nan 8.190 nan 0.000 0.471 1104 V N 5.940 125.876 119.914 0.037 0.000 2.495 1104 V HA 0.634 4.754 4.120 0.000 0.000 0.298 1104 V C -0.443 175.659 176.094 0.014 0.000 1.031 1104 V CA -0.597 61.675 62.300 -0.047 0.000 0.871 1104 V CB 1.566 33.336 31.823 -0.088 0.000 0.988 1104 V HN 1.163 nan 8.190 nan 0.000 0.432 1105 H N 2.248 121.259 119.070 -0.097 0.000 3.016 1105 H HA 0.818 5.374 4.556 0.000 0.000 0.362 1105 H C -0.194 175.058 175.328 -0.126 0.000 1.233 1105 H CA -0.249 55.737 56.048 -0.103 0.000 1.124 1105 H CB 1.449 31.156 29.762 -0.092 0.000 1.850 1105 H HN 0.735 nan 8.280 nan 0.000 0.549 1106 C N 0.229 119.512 119.300 -0.028 0.000 3.612 1106 C HA 0.641 5.101 4.460 0.000 0.000 0.105 1106 C C 1.835 176.856 174.990 0.051 0.000 2.515 1106 C CA 0.417 59.375 59.018 -0.099 0.000 1.830 1106 C CB 0.879 28.481 27.740 -0.229 0.000 3.181 1106 C HN 0.806 nan 8.230 nan 0.000 0.407 1107 S N 0.362 116.033 115.700 -0.048 0.000 2.357 1107 S HA 0.288 4.758 4.470 0.000 0.000 0.209 1107 S C 1.942 176.510 174.600 -0.052 0.000 1.023 1107 S CA 1.171 59.349 58.200 -0.037 0.000 0.933 1107 S CB -0.759 62.401 63.200 -0.067 0.000 0.897 1107 S HN 1.053 nan 8.310 nan 0.000 0.529 1108 A N -0.231 122.547 122.820 -0.070 0.000 2.072 1108 A HA 0.472 4.792 4.320 0.000 0.000 0.216 1108 A C 1.535 179.081 177.584 -0.063 0.000 1.156 1108 A CA 1.026 53.026 52.037 -0.062 0.000 0.701 1108 A CB -0.910 18.062 19.000 -0.046 0.000 0.816 1108 A HN 1.468 nan 8.150 nan 0.000 0.458 1109 G N -2.194 106.568 108.800 -0.064 0.000 2.204 1109 G HA2 0.082 4.042 3.960 0.000 0.000 0.244 1109 G HA3 0.082 4.042 3.960 0.000 0.000 0.244 1109 G C 0.649 175.516 174.900 -0.055 0.000 1.062 1109 G CA 0.901 45.968 45.100 -0.056 0.000 0.798 1109 G HN 1.418 nan 8.290 nan 0.000 0.496 1110 A N -1.180 121.605 122.820 -0.059 0.000 1.949 1110 A HA 0.738 5.058 4.320 0.000 0.000 0.200 1110 A C 2.296 179.862 177.584 -0.030 0.000 1.832 1110 A CA 1.435 53.456 52.037 -0.027 0.000 1.004 1110 A CB -0.679 18.322 19.000 0.001 0.000 1.102 1110 A HN 1.496 nan 8.150 nan 0.000 0.595 1111 G N 0.156 108.922 108.800 -0.057 0.000 2.547 1111 G HA2 -0.101 3.859 3.960 0.000 0.000 0.214 1111 G HA3 -0.101 3.859 3.960 0.000 0.000 0.214 1111 G C 1.612 176.432 174.900 -0.134 0.000 1.254 1111 G CA 0.896 45.970 45.100 -0.043 0.000 0.817 1111 G HN 0.432 nan 8.290 nan 0.000 0.551 1112 R N -0.259 120.025 120.500 -0.361 0.000 2.075 1112 R HA -0.002 4.338 4.340 0.000 0.000 0.232 1112 R C 2.883 178.896 176.300 -0.479 0.000 1.126 1112 R CA 1.552 57.186 56.100 -0.776 0.000 0.963 1112 R CB -0.776 28.806 30.300 -1.197 0.000 0.858 1112 R HN 0.288 nan 8.270 nan 0.000 0.435 1113 T N 0.231 114.613 114.554 -0.286 0.000 2.635 1113 T HA -0.176 4.174 4.350 0.000 0.000 0.267 1113 T C 1.954 176.626 174.700 -0.047 0.000 1.040 1113 T CA 1.735 63.747 62.100 -0.146 0.000 1.156 1113 T CB -0.702 68.101 68.868 -0.109 0.000 0.863 1113 T HN 0.563 nan 8.240 nan 0.000 0.430 1114 G N 0.163 108.944 108.800 -0.030 0.000 2.442 1114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 1114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 1114 G C 1.922 176.867 174.900 0.076 0.000 1.141 1114 G CA 1.167 46.283 45.100 0.026 0.000 0.763 1114 G HN 0.564 nan 8.290 nan 0.000 0.554 1115 C N -0.299 119.074 119.300 0.121 0.000 2.432 1115 C HA 0.008 4.468 4.460 0.000 0.000 0.277 1115 C C 2.426 177.570 174.990 0.256 0.000 1.249 1115 C CA 0.710 59.894 59.018 0.277 0.000 1.725 1115 C CB -1.257 26.839 27.740 0.593 0.000 2.028 1115 C HN 0.491 nan 8.230 nan 0.000 0.477 1116 F N 1.639 121.634 119.950 0.075 0.000 2.126 1116 F HA -0.123 4.404 4.527 0.000 0.000 0.299 1116 F C 2.111 177.880 175.800 -0.052 0.000 1.096 1116 F CA 1.686 59.722 58.000 0.060 0.000 1.255 1116 F CB -0.357 38.645 39.000 0.003 0.000 0.997 1116 F HN 0.157 nan 8.300 nan 0.000 0.479 1117 I N 0.208 120.754 120.570 -0.040 0.000 2.252 1117 I HA -0.275 3.895 4.170 0.000 0.000 0.245 1117 I C 2.724 178.720 176.117 -0.201 0.000 1.102 1117 I CA 1.079 62.183 61.300 -0.327 0.000 1.385 1117 I CB -0.976 36.773 38.000 -0.419 0.000 1.064 1117 I HN 0.262 nan 8.210 nan 0.000 0.414 1118 A N 1.263 124.034 122.820 -0.081 0.000 1.883 1118 A HA -0.190 4.130 4.320 0.000 0.000 0.217 1118 A C 2.290 179.815 177.584 -0.098 0.000 1.186 1118 A CA 1.605 53.617 52.037 -0.041 0.000 0.624 1118 A CB -0.842 18.174 19.000 0.025 0.000 0.822 1118 A HN 0.358 nan 8.150 nan 0.000 0.444 1119 I N -0.438 120.050 120.570 -0.137 0.000 2.142 1119 I HA -0.256 3.914 4.170 0.000 0.000 0.240 1119 I C 2.346 178.327 176.117 -0.227 0.000 1.078 1119 I CA 1.892 63.079 61.300 -0.188 0.000 1.343 1119 I CB -0.465 37.425 38.000 -0.183 0.000 1.046 1119 I HN 0.356 nan 8.210 nan 0.000 0.405 1120 D N 0.490 120.686 120.400 -0.340 0.000 2.104 1120 D HA -0.188 4.452 4.640 0.000 0.000 0.194 1120 D C 2.093 178.337 176.300 -0.094 0.000 0.994 1120 D CA 1.843 55.676 54.000 -0.279 0.000 0.830 1120 D CB 0.005 40.579 40.800 -0.376 0.000 0.959 1120 D HN 0.178 nan 8.370 nan 0.000 0.452 1121 T N -0.161 114.380 114.554 -0.023 0.000 2.821 1121 T HA -0.097 4.253 4.350 0.000 0.000 0.267 1121 T C 1.794 176.444 174.700 -0.083 0.000 1.046 1121 T CA 0.916 63.041 62.100 0.043 0.000 1.139 1121 T CB -0.074 68.868 68.868 0.124 0.000 0.871 1121 T HN 0.160 nan 8.240 nan 0.000 0.454 1122 M N 0.706 120.239 119.600 -0.111 0.000 2.254 1122 M HA 0.161 4.641 4.480 0.000 0.000 0.265 1122 M C 2.191 178.374 176.300 -0.196 0.000 1.066 1122 M CA 0.971 56.181 55.300 -0.151 0.000 1.123 1122 M CB -1.111 31.409 32.600 -0.134 0.000 1.388 1122 M HN 0.268 nan 8.290 nan 0.000 0.425 1123 L N -0.273 120.843 121.223 -0.178 0.000 2.083 1123 L HA -0.239 4.101 4.340 0.000 0.000 0.209 1123 L C 2.019 178.763 176.870 -0.210 0.000 1.083 1123 L CA 1.016 55.754 54.840 -0.170 0.000 0.752 1123 L CB -0.878 41.096 42.059 -0.142 0.000 0.899 1123 L HN 0.233 nan 8.230 nan 0.000 0.433 1124 D N -0.102 120.149 120.400 -0.249 0.000 2.084 1124 D HA -0.239 4.401 4.640 0.000 0.000 0.194 1124 D C 2.160 178.036 176.300 -0.707 0.000 0.990 1124 D CA 1.325 55.115 54.000 -0.350 0.000 0.826 1124 D CB -0.156 40.499 40.800 -0.243 0.000 0.971 1124 D HN 0.231 nan 8.370 nan 0.000 0.453 1125 M N 0.581 119.583 119.600 -0.997 0.000 2.080 1125 M HA -0.224 4.256 4.480 0.000 0.000 0.260 1125 M C 2.062 178.112 176.300 -0.418 0.000 1.068 1125 M CA 1.922 56.623 55.300 -0.997 0.000 1.109 1125 M CB 0.009 32.283 32.600 -0.543 0.000 1.342 1125 M HN 0.023 nan 8.290 nan 0.000 0.405 1126 A N -0.150 122.503 122.820 -0.278 0.000 1.883 1126 A HA -0.218 4.102 4.320 0.000 0.000 0.217 1126 A C 1.856 179.357 177.584 -0.138 0.000 1.186 1126 A CA 2.331 54.270 52.037 -0.163 0.000 0.624 1126 A CB -1.302 17.620 19.000 -0.131 0.000 0.822 1126 A HN 0.610 nan 8.150 nan 0.000 0.444 1127 E N -0.491 119.615 120.200 -0.156 0.000 2.118 1127 E HA -0.222 4.128 4.350 0.000 0.000 0.195 1127 E C 2.134 178.688 176.600 -0.078 0.000 0.992 1127 E CA 2.093 58.432 56.400 -0.103 0.000 0.804 1127 E CB -1.043 28.600 29.700 -0.096 0.000 0.741 1127 E HN 0.939 nan 8.360 nan 0.000 0.458 1128 N N -0.168 118.470 118.700 -0.103 0.000 2.336 1128 N HA 0.016 4.756 4.740 0.000 0.000 0.177 1128 N C 1.813 177.324 175.510 0.003 0.000 1.018 1128 N CA 1.021 54.058 53.050 -0.023 0.000 0.878 1128 N CB -0.245 38.276 38.487 0.058 0.000 0.997 1128 N HN 0.575 nan 8.380 nan 0.000 0.433 1129 E N -1.572 118.615 120.200 -0.022 0.000 2.473 1129 E HA 0.262 4.612 4.350 0.000 0.000 0.204 1129 E C 1.031 177.623 176.600 -0.013 0.000 0.994 1129 E CA 0.175 56.580 56.400 0.008 0.000 0.945 1129 E CB 0.734 30.457 29.700 0.038 0.000 0.990 1129 E HN 0.535 nan 8.360 nan 0.000 0.493 1130 G N 2.087 110.866 108.800 -0.035 0.000 2.168 1130 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 1130 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 1130 G C 0.318 175.199 174.900 -0.031 0.000 0.997 1130 G CA 0.739 45.819 45.100 -0.032 0.000 0.708 1130 G HN 0.365 nan 8.290 nan 0.000 0.520 1131 V N -3.225 116.667 119.914 -0.036 0.000 3.078 1131 V HA 0.949 5.069 4.120 0.000 0.000 0.311 1131 V C 0.093 176.158 176.094 -0.049 0.000 1.138 1131 V CA -0.541 61.739 62.300 -0.033 0.000 1.007 1131 V CB 2.274 34.089 31.823 -0.013 0.000 1.045 1131 V HN 1.651 nan 8.190 nan 0.000 0.432 1132 V N -0.824 119.064 119.914 -0.044 0.000 2.876 1132 V HA 0.840 4.960 4.120 0.000 0.000 0.312 1132 V C -1.251 174.838 176.094 -0.009 0.000 1.085 1132 V CA -0.263 62.011 62.300 -0.044 0.000 0.945 1132 V CB 1.909 33.690 31.823 -0.070 0.000 1.017 1132 V HN 1.094 nan 8.190 nan 0.000 0.428 1133 D N 2.522 122.939 120.400 0.028 0.000 2.400 1133 D HA 0.462 5.102 4.640 0.000 0.000 0.272 1133 D C 0.667 177.043 176.300 0.127 0.000 1.220 1133 D CA -0.346 53.709 54.000 0.091 0.000 0.897 1133 D CB 1.033 41.899 40.800 0.109 0.000 1.134 1133 D HN 0.570 nan 8.370 nan 0.000 0.507 1134 I N 1.552 122.197 120.570 0.124 0.000 2.353 1134 I HA -0.103 4.067 4.170 0.000 0.000 0.248 1134 I C 1.947 178.248 176.117 0.307 0.000 1.119 1134 I CA 0.425 61.776 61.300 0.086 0.000 1.417 1134 I CB -0.163 37.700 38.000 -0.229 0.000 1.078 1134 I HN 0.286 nan 8.210 nan 0.000 0.421 1135 F N 2.358 122.507 119.950 0.333 0.000 2.102 1135 F HA -0.244 4.283 4.527 0.000 0.000 0.298 1135 F C 2.041 177.988 175.800 0.245 0.000 1.105 1135 F CA 2.046 60.289 58.000 0.406 0.000 1.239 1135 F CB -0.472 38.763 39.000 0.392 0.000 0.991 1135 F HN 0.048 nan 8.300 nan 0.000 0.474 1136 N N -0.887 117.964 118.700 0.251 0.000 2.331 1136 N HA -0.171 4.569 4.740 0.000 0.000 0.180 1136 N C 2.042 177.574 175.510 0.036 0.000 1.019 1136 N CA 0.981 54.082 53.050 0.085 0.000 0.881 1136 N CB -0.417 38.173 38.487 0.173 0.000 0.972 1136 N HN 0.424 nan 8.380 nan 0.000 0.435 1137 C N -0.132 119.217 119.300 0.082 0.000 2.436 1137 C HA -0.044 4.416 4.460 0.000 0.000 0.277 1137 C C 2.450 177.471 174.990 0.051 0.000 1.241 1137 C CA 0.716 59.779 59.018 0.075 0.000 1.721 1137 C CB -0.901 26.885 27.740 0.077 0.000 2.043 1137 C HN 0.233 nan 8.230 nan 0.000 0.472 1138 V N 1.276 121.222 119.914 0.053 0.000 2.453 1138 V HA -0.041 4.079 4.120 0.000 0.000 0.247 1138 V C 3.173 179.228 176.094 -0.066 0.000 1.048 1138 V CA 2.410 64.740 62.300 0.049 0.000 1.049 1138 V CB -1.412 30.520 31.823 0.181 0.000 0.672 1138 V HN 0.704 nan 8.190 nan 0.000 0.457 1139 R N 0.438 120.803 120.500 -0.225 0.000 2.094 1139 R HA -0.282 4.058 4.340 0.000 0.000 0.239 1139 R C 2.086 178.346 176.300 -0.067 0.000 1.137 1139 R CA 2.321 58.283 56.100 -0.230 0.000 0.943 1139 R CB -1.296 28.792 30.300 -0.353 0.000 0.850 1139 R HN 0.696 nan 8.270 nan 0.000 0.433 1140 E N 0.414 120.602 120.200 -0.021 0.000 2.110 1140 E HA -0.062 4.288 4.350 0.000 0.000 0.193 1140 E C 2.261 178.905 176.600 0.073 0.000 0.988 1140 E CA 1.190 57.611 56.400 0.036 0.000 0.804 1140 E CB -0.199 29.534 29.700 0.055 0.000 0.745 1140 E HN 0.534 nan 8.360 nan 0.000 0.458 1141 L N 0.476 121.741 121.223 0.070 0.000 2.012 1141 L HA -0.232 4.108 4.340 0.000 0.000 0.210 1141 L C 2.540 179.478 176.870 0.113 0.000 1.073 1141 L CA 1.416 56.312 54.840 0.092 0.000 0.748 1141 L CB -0.406 41.699 42.059 0.076 0.000 0.891 1141 L HN 0.081 nan 8.230 nan 0.000 0.431 1142 R N -0.293 120.260 120.500 0.089 0.000 2.148 1142 R HA -0.092 4.248 4.340 0.000 0.000 0.227 1142 R C 2.342 178.772 176.300 0.216 0.000 1.103 1142 R CA 1.018 57.196 56.100 0.128 0.000 0.983 1142 R CB -0.360 29.977 30.300 0.061 0.000 0.874 1142 R HN 0.362 nan 8.270 nan 0.000 0.451 1143 A N 0.898 123.810 122.820 0.153 0.000 2.015 1143 A HA -0.179 4.141 4.320 0.000 0.000 0.219 1143 A C 1.837 179.627 177.584 0.344 0.000 1.163 1143 A CA 1.116 53.243 52.037 0.150 0.000 0.646 1143 A CB -0.095 18.942 19.000 0.061 0.000 0.806 1143 A HN 0.328 nan 8.150 nan 0.000 0.448 1144 Q N -1.950 118.054 119.800 0.341 0.000 2.339 1144 Q HA 0.194 4.534 4.340 0.000 0.000 0.205 1144 Q C 0.780 176.975 176.000 0.324 0.000 0.925 1144 Q CA 0.405 56.419 55.803 0.351 0.000 0.898 1144 Q CB 0.436 29.316 28.738 0.237 0.000 1.013 1144 Q HN 0.516 nan 8.270 nan 0.000 0.504 1145 R N 0.272 120.941 120.500 0.282 0.000 2.536 1145 R HA 0.264 4.604 4.340 0.000 0.000 0.269 1145 R C -1.499 174.837 176.300 0.059 0.000 1.113 1145 R CA -0.382 55.757 56.100 0.064 0.000 0.948 1145 R CB 1.912 32.219 30.300 0.012 0.000 1.237 1145 R HN -0.008 nan 8.270 nan 0.000 0.441 1146 V N 5.219 125.042 119.914 -0.151 0.000 2.694 1146 V HA 0.009 4.129 4.120 0.000 0.000 0.306 1146 V C 0.026 176.162 176.094 0.071 0.000 1.054 1146 V CA 1.012 63.334 62.300 0.037 0.000 1.161 1146 V CB 0.187 32.044 31.823 0.056 0.000 0.916 1146 V HN 1.083 nan 8.190 nan 0.000 0.490 1147 N N 2.649 121.409 118.700 0.101 0.000 2.713 1147 N HA -0.204 4.536 4.740 0.000 0.000 0.251 1147 N C -0.187 175.374 175.510 0.085 0.000 1.117 1147 N CA 1.160 54.262 53.050 0.086 0.000 0.770 1147 N CB -1.552 36.991 38.487 0.092 0.000 1.137 1147 N HN 0.658 nan 8.380 nan 0.000 0.566 1148 L N 0.752 122.021 121.223 0.076 0.000 2.540 1148 L HA 0.039 4.379 4.340 0.000 0.000 0.276 1148 L C 0.800 177.740 176.870 0.116 0.000 1.212 1148 L CA 0.100 54.983 54.840 0.073 0.000 0.893 1148 L CB 0.393 42.489 42.059 0.061 0.000 1.138 1148 L HN 0.071 nan 8.230 nan 0.000 0.491 1149 V N 2.240 122.235 119.914 0.136 0.000 3.964 1149 V HA -0.235 3.885 4.120 0.000 0.000 0.444 1149 V C 0.685 176.944 176.094 0.275 0.000 0.680 1149 V CA 1.057 63.490 62.300 0.222 0.000 1.854 1149 V CB -1.159 30.848 31.823 0.307 0.000 2.264 1149 V HN 0.981 nan 8.190 nan 0.000 0.491 1150 Q N 1.279 121.214 119.800 0.225 0.000 2.384 1150 Q HA 0.204 4.544 4.340 0.000 0.000 0.207 1150 Q C 0.983 177.161 176.000 0.297 0.000 0.904 1150 Q CA 1.477 57.423 55.803 0.238 0.000 0.933 1150 Q CB 1.171 30.003 28.738 0.157 0.000 1.077 1150 Q HN 1.476 nan 8.270 nan 0.000 0.522 1151 T N -4.236 110.431 114.554 0.187 0.000 2.896 1151 T HA 0.417 4.767 4.350 0.000 0.000 0.297 1151 T C 0.651 174.996 174.700 -0.592 0.000 1.108 1151 T CA -0.184 61.882 62.100 -0.056 0.000 1.004 1151 T CB 1.623 70.489 68.868 -0.003 0.000 1.159 1151 T HN 0.163 nan 8.240 nan 0.000 0.499 1152 E N 0.482 120.085 120.200 -0.995 0.000 2.085 1152 E HA -0.245 4.105 4.350 0.000 0.000 0.194 1152 E C 1.680 178.090 176.600 -0.318 0.000 0.994 1152 E CA 1.708 57.557 56.400 -0.918 0.000 0.801 1152 E CB -0.044 29.368 29.700 -0.481 0.000 0.743 1152 E HN 0.848 nan 8.360 nan 0.000 0.453 1153 E N 0.168 120.258 120.200 -0.184 0.000 2.058 1153 E HA -0.273 4.077 4.350 0.000 0.000 0.194 1153 E C 2.210 178.807 176.600 -0.005 0.000 0.997 1153 E CA 1.493 57.843 56.400 -0.083 0.000 0.801 1153 E CB 0.004 29.676 29.700 -0.047 0.000 0.746 1153 E HN 0.354 nan 8.360 nan 0.000 0.450 1154 Q N -0.715 119.114 119.800 0.048 0.000 2.061 1154 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 1154 Q C 2.048 178.198 176.000 0.249 0.000 0.984 1154 Q CA 1.855 57.779 55.803 0.202 0.000 0.846 1154 Q CB -0.344 28.532 28.738 0.230 0.000 0.902 1154 Q HN 0.417 nan 8.270 nan 0.000 0.421 1155 Y N 0.792 121.104 120.300 0.020 0.000 2.128 1155 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 1155 Y C 2.073 177.981 175.900 0.012 0.000 1.154 1155 Y CA 1.295 59.449 58.100 0.091 0.000 1.149 1155 Y CB -0.313 38.215 38.460 0.113 0.000 0.976 1155 Y HN -0.137 nan 8.280 nan 0.000 0.505 1156 V N -0.124 119.634 119.914 -0.260 0.000 2.343 1156 V HA -0.299 3.821 4.120 0.000 0.000 0.247 1156 V C 2.198 178.149 176.094 -0.239 0.000 1.051 1156 V CA 2.017 63.942 62.300 -0.624 0.000 1.036 1156 V CB -1.133 30.326 31.823 -0.607 0.000 0.654 1156 V HN 0.498 nan 8.190 nan 0.000 0.451 1157 F N 0.852 120.689 119.950 -0.188 0.000 2.126 1157 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 1157 F C 2.228 177.965 175.800 -0.106 0.000 1.096 1157 F CA 1.757 59.676 58.000 -0.136 0.000 1.255 1157 F CB -0.421 38.506 39.000 -0.122 0.000 0.997 1157 F HN -0.037 nan 8.300 nan 0.000 0.479 1158 V N 0.269 120.133 119.914 -0.083 0.000 2.332 1158 V HA -0.377 3.743 4.120 0.000 0.000 0.248 1158 V C 2.313 178.218 176.094 -0.315 0.000 1.055 1158 V CA 2.550 64.732 62.300 -0.198 0.000 1.038 1158 V CB -1.031 30.756 31.823 -0.060 0.000 0.651 1158 V HN 0.397 nan 8.190 nan 0.000 0.450 1159 H N 0.000 118.877 119.070 -0.322 0.000 2.293 1159 H HA -0.142 4.414 4.556 0.000 0.000 0.300 1159 H C 2.264 177.468 175.328 -0.207 0.000 1.082 1159 H CA 1.882 57.797 56.048 -0.220 0.000 1.308 1159 H CB -0.345 29.309 29.762 -0.180 0.000 1.375 1159 H HN 0.401 nan 8.280 nan 0.000 0.495 1160 D N 0.049 120.361 120.400 -0.146 0.000 2.149 1160 D HA -0.133 4.507 4.640 0.000 0.000 0.198 1160 D C 2.233 178.370 176.300 -0.271 0.000 0.990 1160 D CA 1.282 55.176 54.000 -0.176 0.000 0.839 1160 D CB -0.404 40.285 40.800 -0.185 0.000 0.948 1160 D HN 0.446 nan 8.370 nan 0.000 0.460 1161 A N 0.560 123.085 122.820 -0.491 0.000 1.898 1161 A HA -0.091 4.229 4.320 0.000 0.000 0.216 1161 A C 2.378 179.802 177.584 -0.267 0.000 1.181 1161 A CA 0.714 52.470 52.037 -0.467 0.000 0.620 1161 A CB -0.603 17.970 19.000 -0.712 0.000 0.819 1161 A HN 0.172 nan 8.150 nan 0.000 0.442 1162 I N -0.795 119.629 120.570 -0.243 0.000 2.252 1162 I HA -0.213 3.957 4.170 0.000 0.000 0.245 1162 I C 2.404 178.453 176.117 -0.115 0.000 1.102 1162 I CA 0.994 62.191 61.300 -0.173 0.000 1.385 1162 I CB -0.238 37.651 38.000 -0.185 0.000 1.064 1162 I HN 0.377 nan 8.210 nan 0.000 0.414 1163 L N 1.104 122.273 121.223 -0.089 0.000 2.012 1163 L HA -0.252 4.088 4.340 0.000 0.000 0.210 1163 L C 2.474 179.314 176.870 -0.051 0.000 1.073 1163 L CA 2.047 56.861 54.840 -0.043 0.000 0.748 1163 L CB -0.733 41.321 42.059 -0.009 0.000 0.891 1163 L HN 0.283 nan 8.230 nan 0.000 0.431 1164 E N -0.650 119.508 120.200 -0.070 0.000 2.058 1164 E HA -0.262 4.088 4.350 0.000 0.000 0.194 1164 E C 2.083 178.650 176.600 -0.054 0.000 0.997 1164 E CA 1.359 57.725 56.400 -0.057 0.000 0.801 1164 E CB -0.255 29.407 29.700 -0.064 0.000 0.746 1164 E HN 0.599 nan 8.360 nan 0.000 0.450 1165 A N 0.391 123.167 122.820 -0.072 0.000 1.908 1165 A HA -0.216 4.104 4.320 0.000 0.000 0.218 1165 A C 2.477 180.029 177.584 -0.054 0.000 1.181 1165 A CA 1.547 53.545 52.037 -0.065 0.000 0.627 1165 A CB -0.943 18.006 19.000 -0.085 0.000 0.818 1165 A HN 0.557 nan 8.150 nan 0.000 0.445 1166 C N -0.832 118.435 119.300 -0.056 0.000 2.440 1166 C HA 0.019 4.479 4.460 0.000 0.000 0.278 1166 C C 2.625 177.597 174.990 -0.031 0.000 1.295 1166 C CA 0.828 59.819 59.018 -0.045 0.000 1.738 1166 C CB -1.461 26.252 27.740 -0.044 0.000 1.987 1166 C HN 0.624 nan 8.230 nan 0.000 0.492 1167 L N -0.034 121.172 121.223 -0.028 0.000 2.046 1167 L HA -0.112 4.228 4.340 0.000 0.000 0.208 1167 L C 1.601 178.459 176.870 -0.020 0.000 1.077 1167 L CA 0.815 55.643 54.840 -0.020 0.000 0.747 1167 L CB -0.732 41.317 42.059 -0.017 0.000 0.896 1167 L HN 0.404 nan 8.230 nan 0.000 0.432 1168 C N 0.000 119.285 119.300 -0.024 0.000 2.653 1168 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1168 C CA 0.000 59.005 59.018 -0.021 0.000 1.963 1168 C CB 0.000 27.727 27.740 -0.021 0.000 2.134 1168 C HN 0.000 nan 8.230 nan 0.000 0.568