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 3q32_1_B DATA FIRST_RESID 838 DATA SEQUENCE MRDPTQFEER HLKFLQQLGK GNFGSVEMCR YDPLQDNTGE VVAVKKLQHS DATA SEQUENCE TEEHLRDFER EIEILKSLQH DNIVKYKGVC YSAGRRNLKL IMEYLPYGSL DATA SEQUENCE RDYLQKHKER IDHIKLLQYT SQICKGMEYL GTKRYIHRDL ATRNILVENE DATA SEQUENCE NRVKIGDFGL TKVLPQDKEX XKVKEPGESP IFWYAPESLT ESKFSVASDV DATA SEQUENCE WSFGVVLYEL FTYIEKSKSP PAEFMRMIGN DKQGQMIVFH LIELLKNNGR DATA SEQUENCE LPRPDGCPDE IYMIMTECWN NNVNQRPSFR DLALRVDQIR DNMAGH 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 838 M HA 0.000 nan 4.480 nan 0.000 0.227 838 M C 0.000 176.299 176.300 -0.001 0.000 1.140 838 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 838 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 839 R N 1.678 122.177 120.500 -0.002 0.000 2.522 839 R HA 0.050 4.385 4.340 -0.007 0.000 0.284 839 R C -0.877 175.411 176.300 -0.020 0.000 1.032 839 R CA 0.116 56.214 56.100 -0.003 0.000 1.049 839 R CB 0.401 30.702 30.300 0.001 0.000 0.956 839 R HN 0.782 nan 8.270 nan 0.000 0.422 840 D N 6.072 126.464 120.400 -0.013 0.000 2.401 840 D HA 0.035 4.671 4.640 -0.007 0.000 0.254 840 D C -1.391 174.859 176.300 -0.083 0.000 1.192 840 D CA -2.005 51.983 54.000 -0.019 0.000 0.885 840 D CB 1.411 42.222 40.800 0.018 0.000 1.147 840 D HN 0.390 nan 8.370 nan 0.000 0.478 841 P HA -0.116 nan 4.420 nan 0.000 0.222 841 P C 1.183 178.256 177.300 -0.378 0.000 1.147 841 P CA 0.802 63.753 63.100 -0.248 0.000 0.790 841 P CB 0.236 31.844 31.700 -0.154 0.000 0.780 842 T N -0.151 114.329 114.554 -0.124 0.000 2.833 842 T HA -0.069 4.277 4.350 -0.007 0.000 0.269 842 T C 0.960 175.694 174.700 0.057 0.000 1.054 842 T CA 1.011 63.127 62.100 0.028 0.000 1.135 842 T CB -0.325 68.630 68.868 0.145 0.000 0.869 842 T HN 0.183 nan 8.240 nan 0.000 0.466 843 Q N 1.290 121.074 119.800 -0.026 0.000 2.406 843 Q HA 0.304 4.639 4.340 -0.007 0.000 0.242 843 Q C -0.993 174.973 176.000 -0.056 0.000 1.036 843 Q CA -0.023 55.814 55.803 0.056 0.000 0.904 843 Q CB 0.026 28.823 28.738 0.098 0.000 1.244 843 Q HN 0.428 nan 8.270 nan 0.000 0.478 844 F N 1.049 120.954 119.950 -0.074 0.000 2.384 844 F HA 0.170 4.692 4.527 -0.009 0.000 0.338 844 F C 1.094 176.956 175.800 0.103 0.000 1.103 844 F CA -0.318 57.595 58.000 -0.144 0.000 1.157 844 F CB 1.125 39.909 39.000 -0.359 0.000 1.167 844 F HN 0.251 nan 8.300 nan 0.000 0.529 845 E N 2.089 122.582 120.200 0.489 0.000 2.134 845 E HA 0.060 4.405 4.350 -0.007 0.000 0.278 845 E C 0.561 177.370 176.600 0.347 0.000 0.959 845 E CA -0.266 56.357 56.400 0.371 0.000 0.783 845 E CB 1.554 31.444 29.700 0.317 0.000 1.095 845 E HN 0.651 nan 8.360 nan 0.000 0.399 846 E N 3.761 124.077 120.200 0.192 0.000 2.147 846 E HA -0.274 4.072 4.350 -0.007 0.000 0.199 846 E C 1.915 178.550 176.600 0.058 0.000 1.005 846 E CA 1.818 58.297 56.400 0.131 0.000 0.810 846 E CB 0.141 29.890 29.700 0.081 0.000 0.736 846 E HN 0.485 nan 8.360 nan 0.000 0.460 847 R N -0.594 119.859 120.500 -0.079 0.000 2.200 847 R HA -0.166 4.169 4.340 -0.007 0.000 0.234 847 R C 1.057 177.201 176.300 -0.260 0.000 1.127 847 R CA 1.676 57.642 56.100 -0.223 0.000 0.989 847 R CB -0.526 29.563 30.300 -0.353 0.000 0.869 847 R HN 0.388 nan 8.270 nan 0.000 0.459 848 H N -0.147 118.932 119.070 0.015 0.000 2.622 848 H HA 0.182 4.734 4.556 -0.008 0.000 0.269 848 H C 0.039 175.328 175.328 -0.065 0.000 0.977 848 H CA -0.329 55.629 56.048 -0.149 0.000 1.179 848 H CB 0.446 29.904 29.762 -0.506 0.000 1.458 848 H HN 0.027 nan 8.280 nan 0.000 0.531 849 L N 2.959 124.318 121.223 0.227 0.000 2.387 849 L HA 0.141 4.477 4.340 -0.007 0.000 0.267 849 L C 0.152 177.116 176.870 0.157 0.000 1.197 849 L CA -0.150 54.852 54.840 0.270 0.000 1.070 849 L CB -0.184 42.053 42.059 0.296 0.000 1.349 849 L HN -0.146 nan 8.230 nan 0.000 0.422 850 K N 3.675 124.144 120.400 0.114 0.000 2.383 850 K HA 0.073 4.389 4.320 -0.007 0.000 0.286 850 K C -0.275 176.394 176.600 0.114 0.000 1.051 850 K CA -0.291 56.053 56.287 0.095 0.000 0.974 850 K CB 0.519 33.047 32.500 0.047 0.000 0.968 850 K HN 0.270 nan 8.250 nan 0.000 0.475 851 F N 4.247 124.192 119.950 -0.009 0.000 2.484 851 F HA 0.035 4.558 4.527 -0.008 0.000 0.360 851 F C 0.496 176.275 175.800 -0.035 0.000 1.101 851 F CA 0.074 58.061 58.000 -0.023 0.000 1.251 851 F CB 0.418 39.407 39.000 -0.018 0.000 1.132 851 F HN 0.427 nan 8.300 nan 0.000 0.570 852 L N 2.983 123.758 121.223 -0.747 0.000 2.588 852 L HA 0.274 4.609 4.340 -0.007 0.000 0.194 852 L C -0.417 175.915 176.870 -0.896 0.000 1.070 852 L CA -0.065 54.408 54.840 -0.612 0.000 0.852 852 L CB -0.147 41.681 42.059 -0.385 0.000 1.199 852 L HN 0.699 nan 8.230 nan 0.000 0.486 853 Q N -0.829 118.302 119.800 -1.115 0.000 2.702 853 Q HA 0.340 4.676 4.340 -0.007 0.000 0.289 853 Q C -1.281 174.496 176.000 -0.372 0.000 0.923 853 Q CA -0.820 54.534 55.803 -0.748 0.000 0.787 853 Q CB 1.644 30.195 28.738 -0.313 0.000 1.476 853 Q HN -0.083 nan 8.270 nan 0.000 0.402 854 Q N 0.729 120.529 119.800 -0.001 0.000 2.288 854 Q HA 0.359 4.695 4.340 -0.007 0.000 0.254 854 Q C -0.533 175.484 176.000 0.029 0.000 0.932 854 Q CA 0.148 56.022 55.803 0.119 0.000 0.902 854 Q CB 1.102 29.936 28.738 0.159 0.000 1.203 854 Q HN 0.803 nan 8.270 nan 0.000 0.415 855 L N 1.582 122.824 121.223 0.032 0.000 2.269 855 L HA 0.501 4.836 4.340 -0.007 0.000 0.200 855 L C 0.917 177.793 176.870 0.010 0.000 1.069 855 L CA 0.466 55.322 54.840 0.027 0.000 0.804 855 L CB 0.258 42.348 42.059 0.051 0.000 0.987 855 L HN 0.720 nan 8.230 nan 0.000 0.468 856 G N -0.590 108.206 108.800 -0.006 0.000 2.698 856 G HA2 0.440 4.396 3.960 -0.007 0.000 0.293 856 G HA3 0.440 4.396 3.960 -0.007 0.000 0.293 856 G C -1.699 173.164 174.900 -0.063 0.000 1.437 856 G CA -0.462 44.618 45.100 -0.033 0.000 0.852 856 G HN -0.288 nan 8.290 nan 0.000 0.499 857 K N 0.373 120.724 120.400 -0.081 0.000 2.413 857 K HA 0.580 4.896 4.320 -0.007 0.000 0.257 857 K C 0.337 176.843 176.600 -0.157 0.000 0.946 857 K CA -0.490 55.725 56.287 -0.120 0.000 0.823 857 K CB 2.147 34.594 32.500 -0.087 0.000 1.109 857 K HN 0.700 nan 8.250 nan 0.000 0.427 858 G N 1.153 109.805 108.800 -0.246 0.000 2.531 858 G HA2 0.064 4.020 3.960 -0.007 0.000 0.281 858 G HA3 0.064 4.020 3.960 -0.007 0.000 0.281 858 G C 0.649 175.370 174.900 -0.299 0.000 1.382 858 G CA -0.348 44.571 45.100 -0.303 0.000 1.045 858 G HN 0.519 nan 8.290 nan 0.000 0.533 859 N N -0.719 117.811 118.700 -0.284 0.000 2.409 859 N HA -0.006 4.729 4.740 -0.007 0.000 0.179 859 N C 1.098 176.430 175.510 -0.296 0.000 1.032 859 N CA 1.141 54.104 53.050 -0.145 0.000 0.898 859 N CB 0.108 38.625 38.487 0.050 0.000 0.971 859 N HN 0.558 nan 8.380 nan 0.000 0.441 860 F N -2.521 117.107 119.950 -0.536 0.000 2.960 860 F HA 0.585 5.107 4.527 -0.008 0.000 0.345 860 F C 0.312 175.748 175.800 -0.607 0.000 1.147 860 F CA -0.809 56.664 58.000 -0.878 0.000 1.099 860 F CB 0.283 38.772 39.000 -0.852 0.000 1.219 860 F HN -0.209 nan 8.300 nan 0.000 0.525 861 G N 0.420 108.686 108.800 -0.890 0.000 2.692 861 G HA2 0.552 4.508 3.960 -0.007 0.000 0.291 861 G HA3 0.552 4.508 3.960 -0.007 0.000 0.291 861 G C -1.675 172.959 174.900 -0.444 0.000 1.423 861 G CA -0.435 44.274 45.100 -0.653 0.000 0.843 861 G HN 0.495 nan 8.290 nan 0.000 0.486 862 S N -1.640 113.877 115.700 -0.305 0.000 2.627 862 S HA 0.825 5.291 4.470 -0.007 0.000 0.283 862 S C -1.328 173.199 174.600 -0.121 0.000 1.127 862 S CA -0.784 57.302 58.200 -0.189 0.000 0.863 862 S CB 2.000 65.121 63.200 -0.132 0.000 1.121 862 S HN 1.041 nan 8.310 nan 0.000 0.479 863 V N 2.105 121.980 119.914 -0.065 0.000 2.531 863 V HA 0.627 4.742 4.120 -0.007 0.000 0.301 863 V C -0.444 175.666 176.094 0.026 0.000 1.034 863 V CA -0.571 61.719 62.300 -0.017 0.000 0.865 863 V CB 1.321 33.136 31.823 -0.015 0.000 0.995 863 V HN 1.047 nan 8.190 nan 0.000 0.424 864 E N 4.921 125.153 120.200 0.054 0.000 2.336 864 E HA 0.647 4.993 4.350 -0.007 0.000 0.267 864 E C -0.974 175.639 176.600 0.023 0.000 0.906 864 E CA -1.090 55.365 56.400 0.092 0.000 0.781 864 E CB 2.921 32.786 29.700 0.274 0.000 1.261 864 E HN 0.583 nan 8.360 nan 0.000 0.436 865 M N 2.276 121.829 119.600 -0.080 0.000 2.113 865 M HA 0.381 4.856 4.480 -0.007 0.000 0.352 865 M C -1.598 174.566 176.300 -0.227 0.000 1.170 865 M CA -0.213 54.965 55.300 -0.202 0.000 1.053 865 M CB 0.452 32.855 32.600 -0.327 0.000 1.601 865 M HN 0.691 nan 8.290 nan 0.000 0.459 866 C N 3.364 122.574 119.300 -0.149 0.000 2.971 866 C HA 0.673 5.129 4.460 -0.007 0.000 0.310 866 C C -0.393 174.555 174.990 -0.070 0.000 1.285 866 C CA -0.931 58.046 59.018 -0.068 0.000 1.593 866 C CB 2.381 30.146 27.740 0.043 0.000 2.076 866 C HN 0.925 nan 8.230 nan 0.000 0.472 867 R N 0.785 121.281 120.500 -0.007 0.000 2.360 867 R HA 0.351 4.687 4.340 -0.007 0.000 0.318 867 R C -1.747 174.631 176.300 0.130 0.000 0.950 867 R CA -0.354 55.760 56.100 0.024 0.000 0.837 867 R CB 0.632 30.920 30.300 -0.020 0.000 1.165 867 R HN 0.821 nan 8.270 nan 0.000 0.458 868 Y N 3.960 124.296 120.300 0.061 0.000 2.616 868 Y HA 0.138 4.685 4.550 -0.006 0.000 0.350 868 Y C -0.755 175.198 175.900 0.089 0.000 1.119 868 Y CA -0.287 57.897 58.100 0.141 0.000 1.467 868 Y CB 0.423 39.051 38.460 0.280 0.000 1.287 868 Y HN 0.576 nan 8.280 nan 0.000 0.504 869 D N 7.267 127.574 120.400 -0.155 0.000 2.456 869 D HA 0.327 4.963 4.640 -0.007 0.000 0.287 869 D C -2.160 174.002 176.300 -0.230 0.000 1.186 869 D CA -2.282 51.629 54.000 -0.149 0.000 0.916 869 D CB 1.177 41.945 40.800 -0.053 0.000 1.029 869 D HN 0.254 nan 8.370 nan 0.000 0.498 870 P HA -0.049 nan 4.420 nan 0.000 0.221 870 P C 1.265 178.418 177.300 -0.244 0.000 1.150 870 P CA 0.245 63.004 63.100 -0.569 0.000 0.800 870 P CB 0.410 31.536 31.700 -0.958 0.000 0.787 871 L N -0.169 120.949 121.223 -0.174 0.000 2.552 871 L HA -0.023 4.312 4.340 -0.007 0.000 0.227 871 L C 1.096 177.935 176.870 -0.053 0.000 1.146 871 L CA 1.093 55.877 54.840 -0.094 0.000 0.858 871 L CB -1.432 40.579 42.059 -0.080 0.000 0.969 871 L HN 0.131 nan 8.230 nan 0.000 0.451 872 Q N -0.818 118.954 119.800 -0.046 0.000 2.436 872 Q HA -0.284 4.052 4.340 -0.007 0.000 0.264 872 Q C -0.053 175.935 176.000 -0.020 0.000 1.093 872 Q CA 1.082 56.872 55.803 -0.021 0.000 0.994 872 Q CB -2.344 26.393 28.738 -0.002 0.000 1.434 872 Q HN 0.729 nan 8.270 nan 0.000 0.520 873 D N -0.323 120.062 120.400 -0.026 0.000 2.395 873 D HA 0.063 4.699 4.640 -0.007 0.000 0.213 873 D C 0.041 176.329 176.300 -0.019 0.000 1.110 873 D CA -0.235 53.753 54.000 -0.020 0.000 0.835 873 D CB -0.061 40.727 40.800 -0.021 0.000 0.965 873 D HN 0.347 nan 8.370 nan 0.000 0.505 874 N N 0.449 119.136 118.700 -0.022 0.000 2.740 874 N HA -0.161 4.575 4.740 -0.007 0.000 0.248 874 N C 0.264 175.763 175.510 -0.019 0.000 1.062 874 N CA 1.254 54.291 53.050 -0.021 0.000 0.704 874 N CB -1.610 36.865 38.487 -0.021 0.000 0.968 874 N HN 0.592 nan 8.380 nan 0.000 0.547 875 T N -4.163 110.380 114.554 -0.018 0.000 3.044 875 T HA 0.266 4.612 4.350 -0.007 0.000 0.260 875 T C 1.135 175.832 174.700 -0.004 0.000 1.019 875 T CA 0.320 62.413 62.100 -0.012 0.000 0.921 875 T CB 0.712 69.572 68.868 -0.014 0.000 1.053 875 T HN 0.330 nan 8.240 nan 0.000 0.533 876 G N 0.789 109.586 108.800 -0.006 0.000 2.636 876 G HA2 0.340 4.295 3.960 -0.007 0.000 0.246 876 G HA3 0.340 4.295 3.960 -0.007 0.000 0.246 876 G C -0.596 174.332 174.900 0.046 0.000 1.216 876 G CA -0.569 44.544 45.100 0.021 0.000 0.854 876 G HN 0.500 nan 8.290 nan 0.000 0.572 877 E N -0.469 119.790 120.200 0.098 0.000 2.289 877 E HA 0.259 4.605 4.350 -0.007 0.000 0.278 877 E C -0.132 176.510 176.600 0.070 0.000 1.032 877 E CA -0.532 55.922 56.400 0.091 0.000 0.854 877 E CB 1.000 30.777 29.700 0.129 0.000 1.046 877 E HN 0.119 nan 8.360 nan 0.000 0.409 878 V N 5.380 125.299 119.914 0.008 0.000 2.555 878 V HA 0.141 4.257 4.120 -0.007 0.000 0.286 878 V C 0.339 176.419 176.094 -0.024 0.000 1.044 878 V CA -0.063 62.190 62.300 -0.079 0.000 1.026 878 V CB 0.742 32.428 31.823 -0.228 0.000 0.981 878 V HN 0.501 nan 8.190 nan 0.000 0.480 879 V N 2.310 122.189 119.914 -0.058 0.000 3.102 879 V HA 1.021 5.136 4.120 -0.007 0.000 0.312 879 V C -0.183 175.892 176.094 -0.032 0.000 1.135 879 V CA -1.008 61.270 62.300 -0.036 0.000 1.022 879 V CB 2.013 33.747 31.823 -0.148 0.000 1.056 879 V HN 1.003 nan 8.190 nan 0.000 0.436 880 A N 1.541 124.363 122.820 0.002 0.000 2.292 880 A HA 0.830 5.146 4.320 -0.007 0.000 0.319 880 A C -0.562 176.992 177.584 -0.050 0.000 1.206 880 A CA -0.608 51.445 52.037 0.026 0.000 0.835 880 A CB 1.142 20.187 19.000 0.075 0.000 1.164 880 A HN 1.422 nan 8.150 nan 0.000 0.505 881 V N 3.262 123.160 119.914 -0.026 0.000 2.378 881 V HA 0.370 4.486 4.120 -0.007 0.000 0.288 881 V C 0.117 176.219 176.094 0.012 0.000 1.016 881 V CA -0.610 61.671 62.300 -0.031 0.000 0.840 881 V CB 1.246 33.058 31.823 -0.018 0.000 0.994 881 V HN 0.932 nan 8.190 nan 0.000 0.431 882 K N 5.252 125.679 120.400 0.046 0.000 2.159 882 K HA 0.707 5.023 4.320 -0.007 0.000 0.266 882 K C -0.476 176.181 176.600 0.095 0.000 0.975 882 K CA -0.665 55.663 56.287 0.069 0.000 0.865 882 K CB 1.224 33.807 32.500 0.138 0.000 1.087 882 K HN 0.855 nan 8.250 nan 0.000 0.446 883 K N 2.469 122.806 120.400 -0.105 0.000 2.536 883 K HA 0.376 4.691 4.320 -0.007 0.000 0.269 883 K C -1.469 174.862 176.600 -0.449 0.000 0.965 883 K CA -1.107 55.037 56.287 -0.237 0.000 0.860 883 K CB 0.986 33.426 32.500 -0.100 0.000 1.423 883 K HN 0.209 nan 8.250 nan 0.000 0.438 884 L N 2.240 123.151 121.223 -0.520 0.000 2.371 884 L HA 0.193 4.529 4.340 -0.007 0.000 0.272 884 L C 1.001 177.750 176.870 -0.200 0.000 1.124 884 L CA 0.306 54.902 54.840 -0.405 0.000 0.816 884 L CB 1.202 43.059 42.059 -0.337 0.000 1.129 884 L HN 0.764 nan 8.230 nan 0.000 0.448 885 Q N 1.516 121.209 119.800 -0.177 0.000 2.390 885 Q HA 0.144 4.480 4.340 -0.007 0.000 0.216 885 Q C -0.080 176.029 176.000 0.183 0.000 0.916 885 Q CA 0.840 56.608 55.803 -0.058 0.000 0.911 885 Q CB 0.336 28.974 28.738 -0.166 0.000 1.035 885 Q HN 0.658 nan 8.270 nan 0.000 0.541 886 H N 0.669 119.750 119.070 0.017 0.000 2.556 886 H HA 0.305 4.857 4.556 -0.007 0.000 0.240 886 H C -0.152 175.284 175.328 0.179 0.000 1.543 886 H CA -0.434 55.679 56.048 0.108 0.000 1.287 886 H CB 0.452 30.313 29.762 0.164 0.000 1.529 886 H HN -0.035 nan 8.280 nan 0.000 0.553 887 S N 1.918 117.740 115.700 0.205 0.000 3.305 887 S HA -0.019 4.447 4.470 -0.007 0.000 0.248 887 S C 0.957 175.637 174.600 0.133 0.000 1.288 887 S CA -0.028 58.262 58.200 0.151 0.000 1.249 887 S CB -0.507 62.748 63.200 0.091 0.000 1.116 887 S HN 0.505 nan 8.310 nan 0.000 0.465 888 T N 2.396 117.048 114.554 0.163 0.000 2.734 888 T HA 0.030 4.376 4.350 -0.007 0.000 0.314 888 T C 1.497 176.205 174.700 0.013 0.000 1.057 888 T CA -0.270 61.850 62.100 0.034 0.000 1.047 888 T CB 0.399 69.207 68.868 -0.102 0.000 0.991 888 T HN 0.250 nan 8.240 nan 0.000 0.540 889 E N 0.761 120.944 120.200 -0.028 0.000 2.107 889 E HA -0.084 4.261 4.350 -0.007 0.000 0.191 889 E C 2.117 178.699 176.600 -0.030 0.000 0.982 889 E CA 0.953 57.346 56.400 -0.011 0.000 0.809 889 E CB -0.115 29.576 29.700 -0.014 0.000 0.756 889 E HN 0.676 nan 8.360 nan 0.000 0.459 890 E N -0.012 120.119 120.200 -0.115 0.000 2.051 890 E HA -0.179 4.167 4.350 -0.007 0.000 0.192 890 E C 1.863 178.401 176.600 -0.104 0.000 0.991 890 E CA 1.432 57.737 56.400 -0.157 0.000 0.799 890 E CB -0.124 29.406 29.700 -0.284 0.000 0.748 890 E HN 0.462 nan 8.360 nan 0.000 0.449 891 H N -1.160 117.874 119.070 -0.059 0.000 2.423 891 H HA -0.080 4.471 4.556 -0.008 0.000 0.297 891 H C 1.712 177.082 175.328 0.071 0.000 1.075 891 H CA 0.655 56.672 56.048 -0.053 0.000 1.342 891 H CB 0.197 29.922 29.762 -0.061 0.000 1.395 891 H HN 0.126 nan 8.280 nan 0.000 0.530 892 L N 0.660 121.996 121.223 0.189 0.000 2.056 892 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 892 L C 2.324 179.299 176.870 0.176 0.000 1.078 892 L CA 1.402 56.359 54.840 0.195 0.000 0.749 892 L CB -0.585 41.557 42.059 0.138 0.000 0.901 892 L HN 0.081 nan 8.230 nan 0.000 0.433 893 R N -0.323 120.241 120.500 0.106 0.000 2.070 893 R HA -0.162 4.173 4.340 -0.007 0.000 0.232 893 R C 1.980 178.331 176.300 0.085 0.000 1.138 893 R CA 1.709 57.852 56.100 0.071 0.000 0.936 893 R CB -0.418 29.899 30.300 0.028 0.000 0.839 893 R HN 0.304 nan 8.270 nan 0.000 0.429 894 D N -0.296 120.163 120.400 0.097 0.000 2.126 894 D HA -0.225 4.411 4.640 -0.007 0.000 0.190 894 D C 1.609 178.023 176.300 0.190 0.000 1.001 894 D CA 1.230 55.298 54.000 0.113 0.000 0.841 894 D CB -0.334 40.536 40.800 0.117 0.000 0.949 894 D HN 0.101 nan 8.370 nan 0.000 0.446 895 F N 1.526 121.520 119.950 0.074 0.000 2.171 895 F HA -0.104 4.420 4.527 -0.005 0.000 0.300 895 F C 2.155 177.974 175.800 0.031 0.000 1.090 895 F CA 1.253 59.294 58.000 0.068 0.000 1.293 895 F CB -0.176 38.876 39.000 0.086 0.000 1.013 895 F HN -0.036 nan 8.300 nan 0.000 0.486 896 E N -0.473 119.738 120.200 0.018 0.000 2.106 896 E HA -0.173 4.172 4.350 -0.007 0.000 0.192 896 E C 2.316 178.857 176.600 -0.098 0.000 0.984 896 E CA 0.903 57.251 56.400 -0.087 0.000 0.806 896 E CB -0.085 29.620 29.700 0.009 0.000 0.750 896 E HN 0.404 nan 8.360 nan 0.000 0.458 897 R N 0.660 121.129 120.500 -0.052 0.000 2.075 897 R HA -0.114 4.222 4.340 -0.007 0.000 0.232 897 R C 2.320 178.547 176.300 -0.122 0.000 1.126 897 R CA 1.026 57.080 56.100 -0.078 0.000 0.963 897 R CB -0.177 30.091 30.300 -0.054 0.000 0.858 897 R HN 0.222 nan 8.270 nan 0.000 0.435 898 E N 1.228 121.379 120.200 -0.083 0.000 2.058 898 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 898 E C 1.961 178.477 176.600 -0.142 0.000 0.997 898 E CA 1.204 57.564 56.400 -0.066 0.000 0.801 898 E CB -0.042 29.706 29.700 0.081 0.000 0.746 898 E HN 0.259 nan 8.360 nan 0.000 0.450 899 I N 1.207 121.634 120.570 -0.238 0.000 2.163 899 I HA -0.271 3.894 4.170 -0.007 0.000 0.243 899 I C 2.513 178.483 176.117 -0.245 0.000 1.085 899 I CA 1.087 62.248 61.300 -0.232 0.000 1.347 899 I CB -0.223 37.593 38.000 -0.307 0.000 1.044 899 I HN 0.105 nan 8.210 nan 0.000 0.408 900 E N 0.707 120.777 120.200 -0.218 0.000 2.051 900 E HA -0.181 4.165 4.350 -0.007 0.000 0.192 900 E C 2.313 178.782 176.600 -0.217 0.000 0.991 900 E CA 1.333 57.609 56.400 -0.207 0.000 0.799 900 E CB -0.306 29.313 29.700 -0.135 0.000 0.748 900 E HN 0.509 nan 8.360 nan 0.000 0.449 901 I N 0.646 121.064 120.570 -0.254 0.000 2.127 901 I HA -0.298 3.867 4.170 -0.007 0.000 0.241 901 I C 2.501 178.463 176.117 -0.258 0.000 1.075 901 I CA 0.772 61.858 61.300 -0.357 0.000 1.334 901 I CB -0.229 37.433 38.000 -0.562 0.000 1.040 901 I HN 0.089 nan 8.210 nan 0.000 0.405 902 L N 0.954 122.013 121.223 -0.273 0.000 2.017 902 L HA -0.234 4.102 4.340 -0.007 0.000 0.208 902 L C 2.443 179.179 176.870 -0.224 0.000 1.073 902 L CA 1.895 56.591 54.840 -0.240 0.000 0.745 902 L CB -0.694 41.326 42.059 -0.065 0.000 0.894 902 L HN 0.089 nan 8.230 nan 0.000 0.432 903 K N -0.887 119.217 120.400 -0.494 0.000 2.113 903 K HA -0.208 4.107 4.320 -0.007 0.000 0.208 903 K C 2.163 178.603 176.600 -0.267 0.000 1.047 903 K CA 1.708 57.544 56.287 -0.751 0.000 0.928 903 K CB -0.206 31.739 32.500 -0.925 0.000 0.716 903 K HN 0.584 nan 8.250 nan 0.000 0.446 904 S N 0.002 115.616 115.700 -0.143 0.000 2.481 904 S HA -0.018 4.447 4.470 -0.007 0.000 0.231 904 S C 0.694 175.341 174.600 0.078 0.000 0.996 904 S CA 0.091 58.287 58.200 -0.007 0.000 0.942 904 S CB -0.253 62.992 63.200 0.074 0.000 0.768 904 S HN 0.161 nan 8.310 nan 0.000 0.520 905 L N 1.775 123.046 121.223 0.080 0.000 2.276 905 L HA 0.487 4.822 4.340 -0.007 0.000 0.286 905 L C -0.210 176.737 176.870 0.128 0.000 1.061 905 L CA -0.240 54.724 54.840 0.207 0.000 0.807 905 L CB 1.073 43.198 42.059 0.111 0.000 1.177 905 L HN 0.222 nan 8.230 nan 0.000 0.429 906 Q N 3.824 123.699 119.800 0.126 0.000 2.414 906 Q HA 0.426 4.762 4.340 -0.007 0.000 0.256 906 Q C -1.283 174.544 176.000 -0.288 0.000 0.974 906 Q CA -0.462 55.327 55.803 -0.024 0.000 0.723 906 Q CB 1.815 30.576 28.738 0.040 0.000 1.281 906 Q HN 0.474 nan 8.270 nan 0.000 0.470 907 H N 1.408 120.242 119.070 -0.394 0.000 3.112 907 H HA 0.077 4.627 4.556 -0.009 0.000 0.347 907 H C -0.438 174.764 175.328 -0.210 0.000 1.188 907 H CA -0.364 55.404 56.048 -0.466 0.000 1.240 907 H CB 1.789 31.051 29.762 -0.832 0.000 1.920 907 H HN 0.499 nan 8.280 nan 0.000 0.535 908 D N 2.223 122.444 120.400 -0.299 0.000 2.228 908 D HA -0.130 4.506 4.640 -0.007 0.000 0.203 908 D C 0.372 176.718 176.300 0.078 0.000 0.988 908 D CA 1.304 55.241 54.000 -0.104 0.000 0.864 908 D CB 0.155 40.848 40.800 -0.178 0.000 0.928 908 D HN 0.529 nan 8.370 nan 0.000 0.469 909 N N -0.591 118.311 118.700 0.336 0.000 2.328 909 N HA 0.263 4.999 4.740 -0.007 0.000 0.247 909 N C -0.399 175.194 175.510 0.140 0.000 1.165 909 N CA -0.083 53.091 53.050 0.207 0.000 0.873 909 N CB 1.122 39.727 38.487 0.197 0.000 1.125 909 N HN 0.053 nan 8.380 nan 0.000 0.513 910 I N 0.624 121.288 120.570 0.156 0.000 2.499 910 I HA 0.180 4.346 4.170 -0.007 0.000 0.288 910 I C -0.225 175.990 176.117 0.163 0.000 1.048 910 I CA -1.107 60.310 61.300 0.195 0.000 1.062 910 I CB 2.344 40.437 38.000 0.156 0.000 1.238 910 I HN -0.165 nan 8.210 nan 0.000 0.426 911 V N 7.330 127.369 119.914 0.209 0.000 2.644 911 V HA -0.017 4.099 4.120 -0.007 0.000 0.305 911 V C 0.470 176.642 176.094 0.129 0.000 1.053 911 V CA 0.346 62.731 62.300 0.142 0.000 1.186 911 V CB 0.376 32.283 31.823 0.141 0.000 0.895 911 V HN 0.633 nan 8.190 nan 0.000 0.490 912 K N 5.905 126.353 120.400 0.081 0.000 2.368 912 K HA 0.114 4.430 4.320 -0.007 0.000 0.282 912 K C -0.511 176.143 176.600 0.089 0.000 1.035 912 K CA -0.117 56.219 56.287 0.082 0.000 0.973 912 K CB 0.543 33.073 32.500 0.051 0.000 0.957 912 K HN 0.728 nan 8.250 nan 0.000 0.474 913 Y N 3.287 123.592 120.300 0.008 0.000 2.465 913 Y HA -0.040 4.508 4.550 -0.003 0.000 0.331 913 Y C 0.639 176.546 175.900 0.012 0.000 1.102 913 Y CA 0.685 58.782 58.100 -0.004 0.000 1.358 913 Y CB 0.650 39.100 38.460 -0.017 0.000 1.213 913 Y HN 0.551 nan 8.280 nan 0.000 0.525 914 K N 3.975 123.997 120.400 -0.629 0.000 2.329 914 K HA 0.399 4.715 4.320 -0.007 0.000 0.198 914 K C 0.452 176.767 176.600 -0.474 0.000 1.085 914 K CA 0.517 56.562 56.287 -0.403 0.000 0.961 914 K CB 0.694 33.055 32.500 -0.231 0.000 0.971 914 K HN 0.956 nan 8.250 nan 0.000 0.502 915 G N 0.438 108.682 108.800 -0.927 0.000 2.344 915 G HA2 0.248 4.203 3.960 -0.007 0.000 0.282 915 G HA3 0.248 4.203 3.960 -0.007 0.000 0.282 915 G C -1.748 172.997 174.900 -0.259 0.000 1.281 915 G CA -0.362 44.485 45.100 -0.422 0.000 0.877 915 G HN 0.031 nan 8.290 nan 0.000 0.494 916 V N -3.353 116.583 119.914 0.035 0.000 3.040 916 V HA 0.811 4.927 4.120 -0.007 0.000 0.312 916 V C -0.498 175.620 176.094 0.041 0.000 1.115 916 V CA -0.864 61.411 62.300 -0.042 0.000 0.998 916 V CB 1.340 33.081 31.823 -0.137 0.000 1.042 916 V HN 1.692 nan 8.190 nan 0.000 0.433 917 C N 3.652 122.931 119.300 -0.035 0.000 2.321 917 C HA 0.673 5.129 4.460 -0.007 0.000 0.323 917 C C -0.488 174.524 174.990 0.036 0.000 1.191 917 C CA -0.285 58.772 59.018 0.065 0.000 1.455 917 C CB -0.315 27.467 27.740 0.070 0.000 2.083 917 C HN 0.899 nan 8.230 nan 0.000 0.442 918 Y N 3.310 123.667 120.300 0.095 0.000 2.801 918 Y HA 0.252 4.797 4.550 -0.009 0.000 0.318 918 Y C 1.635 177.577 175.900 0.069 0.000 1.073 918 Y CA -0.019 58.128 58.100 0.078 0.000 1.360 918 Y CB 0.231 38.731 38.460 0.067 0.000 1.220 918 Y HN 0.697 nan 8.280 nan 0.000 0.536 919 S N 1.692 117.514 115.700 0.202 0.000 3.227 919 S HA 0.484 4.949 4.470 -0.007 0.000 0.249 919 S C 0.184 174.851 174.600 0.112 0.000 1.322 919 S CA 0.420 58.702 58.200 0.137 0.000 1.253 919 S CB -0.794 62.468 63.200 0.104 0.000 1.076 919 S HN 0.427 nan 8.310 nan 0.000 0.471 920 A N 0.361 123.262 122.820 0.136 0.000 0.819 920 A HA 0.446 4.762 4.320 -0.007 0.000 0.183 920 A C -0.055 177.622 177.584 0.156 0.000 0.914 920 A CA -0.463 51.640 52.037 0.111 0.000 0.543 920 A CB -0.718 18.334 19.000 0.086 0.000 0.382 920 A HN 0.497 nan 8.150 nan 0.000 0.329 921 G N 1.234 110.101 108.800 0.111 0.000 2.339 921 G HA2 0.482 4.438 3.960 -0.007 0.000 0.287 921 G HA3 0.482 4.438 3.960 -0.007 0.000 0.287 921 G C 0.558 175.505 174.900 0.078 0.000 1.163 921 G CA 0.160 45.318 45.100 0.096 0.000 0.872 921 G HN 1.014 nan 8.290 nan 0.000 0.464 922 R N 1.794 122.358 120.500 0.107 0.000 2.046 922 R HA 0.099 4.434 4.340 -0.007 0.000 0.223 922 R C 1.423 177.861 176.300 0.230 0.000 1.179 922 R CA -0.075 56.135 56.100 0.183 0.000 0.952 922 R CB -0.081 30.303 30.300 0.140 0.000 0.843 922 R HN 0.476 nan 8.270 nan 0.000 0.439 923 R N 1.324 121.921 120.500 0.161 0.000 2.643 923 R HA -0.076 4.260 4.340 -0.007 0.000 0.270 923 R C -0.348 176.029 176.300 0.127 0.000 1.061 923 R CA 1.305 57.492 56.100 0.145 0.000 1.107 923 R CB 0.338 30.706 30.300 0.112 0.000 0.999 923 R HN 0.816 nan 8.270 nan 0.000 0.460 924 N N 2.371 121.140 118.700 0.115 0.000 2.941 924 N HA -0.178 4.557 4.740 -0.007 0.000 0.166 924 N C -0.998 174.572 175.510 0.099 0.000 1.104 924 N CA 0.135 53.239 53.050 0.089 0.000 1.235 924 N CB -1.318 37.219 38.487 0.083 0.000 0.994 924 N HN 0.396 nan 8.380 nan 0.000 0.575 925 L N 2.967 124.264 121.223 0.122 0.000 2.601 925 L HA 0.237 4.573 4.340 -0.007 0.000 0.277 925 L C 0.042 177.035 176.870 0.205 0.000 1.219 925 L CA 1.097 55.979 54.840 0.069 0.000 0.915 925 L CB 0.008 42.091 42.059 0.039 0.000 1.160 925 L HN 0.140 nan 8.230 nan 0.000 0.494 926 K N 5.404 125.857 120.400 0.089 0.000 2.463 926 K HA 0.415 4.731 4.320 -0.007 0.000 0.255 926 K C -1.286 175.329 176.600 0.025 0.000 0.942 926 K CA -0.930 55.438 56.287 0.137 0.000 0.814 926 K CB 1.886 34.419 32.500 0.055 0.000 1.122 926 K HN 0.489 nan 8.250 nan 0.000 0.425 927 L N 4.861 126.150 121.223 0.109 0.000 2.313 927 L HA 0.315 4.651 4.340 -0.007 0.000 0.282 927 L C -0.857 175.951 176.870 -0.103 0.000 1.092 927 L CA -0.073 54.737 54.840 -0.049 0.000 0.831 927 L CB 0.330 42.376 42.059 -0.022 0.000 1.159 927 L HN 0.448 nan 8.230 nan 0.000 0.442 928 I N 6.715 127.119 120.570 -0.277 0.000 2.315 928 I HA 0.401 4.566 4.170 -0.007 0.000 0.291 928 I C 0.101 175.979 176.117 -0.399 0.000 1.006 928 I CA -0.139 60.886 61.300 -0.458 0.000 1.265 928 I CB 0.735 38.158 38.000 -0.961 0.000 1.387 928 I HN 0.763 nan 8.210 nan 0.000 0.475 929 M N 4.526 123.978 119.600 -0.247 0.000 2.658 929 M HA 0.382 4.857 4.480 -0.007 0.000 0.295 929 M C -0.076 176.171 176.300 -0.089 0.000 1.248 929 M CA -0.857 54.362 55.300 -0.135 0.000 0.843 929 M CB 2.771 35.358 32.600 -0.021 0.000 1.749 929 M HN 0.541 nan 8.290 nan 0.000 0.464 930 E N 0.630 120.809 120.200 -0.034 0.000 2.398 930 E HA 0.057 4.402 4.350 -0.007 0.000 0.263 930 E C -1.472 175.156 176.600 0.047 0.000 1.046 930 E CA -0.349 56.056 56.400 0.008 0.000 0.908 930 E CB 0.658 30.364 29.700 0.011 0.000 0.963 930 E HN 0.533 nan 8.360 nan 0.000 0.431 931 Y N 3.357 123.624 120.300 -0.054 0.000 2.383 931 Y HA 0.290 4.836 4.550 -0.007 0.000 0.344 931 Y C -1.322 174.543 175.900 -0.059 0.000 0.986 931 Y CA -1.078 56.986 58.100 -0.059 0.000 1.175 931 Y CB 0.562 38.983 38.460 -0.066 0.000 1.152 931 Y HN 0.468 nan 8.280 nan 0.000 0.511 932 L N 10.132 130.987 121.223 -0.612 0.000 2.264 932 L HA 0.407 4.743 4.340 -0.007 0.000 0.289 932 L C -1.534 174.789 176.870 -0.913 0.000 1.044 932 L CA -2.309 52.209 54.840 -0.537 0.000 0.807 932 L CB 1.422 43.311 42.059 -0.284 0.000 1.192 932 L HN 0.553 nan 8.230 nan 0.000 0.425 933 P HA -0.077 nan 4.420 nan 0.000 0.236 933 P C 0.470 177.377 177.300 -0.654 0.000 1.177 933 P CA 0.940 63.575 63.100 -0.774 0.000 0.773 933 P CB 0.180 31.533 31.700 -0.578 0.000 0.878 934 Y N 0.052 120.230 120.300 -0.204 0.000 2.468 934 Y HA 0.385 4.931 4.550 -0.008 0.000 0.268 934 Y C 1.858 177.727 175.900 -0.051 0.000 1.177 934 Y CA 0.476 58.523 58.100 -0.088 0.000 1.265 934 Y CB -0.432 37.923 38.460 -0.174 0.000 1.103 934 Y HN 0.046 nan 8.280 nan 0.000 0.522 935 G N 0.476 109.252 108.800 -0.041 0.000 2.645 935 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.239 935 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.239 935 G C 0.086 174.974 174.900 -0.020 0.000 1.331 935 G CA -0.336 44.754 45.100 -0.017 0.000 0.890 935 G HN 0.604 nan 8.290 nan 0.000 0.572 936 S N -0.653 115.050 115.700 0.005 0.000 2.579 936 S HA 0.381 4.847 4.470 -0.007 0.000 0.275 936 S C 1.492 176.105 174.600 0.022 0.000 1.345 936 S CA 0.348 58.542 58.200 -0.009 0.000 1.031 936 S CB 1.551 64.748 63.200 -0.006 0.000 0.892 936 S HN 1.943 nan 8.310 nan 0.000 0.529 937 L N 1.691 122.898 121.223 -0.026 0.000 2.201 937 L HA 0.050 4.386 4.340 -0.007 0.000 0.212 937 L C 2.579 179.493 176.870 0.074 0.000 1.105 937 L CA 1.569 56.397 54.840 -0.019 0.000 0.775 937 L CB -0.936 41.055 42.059 -0.113 0.000 0.913 937 L HN 0.924 nan 8.230 nan 0.000 0.440 938 R N -0.473 120.064 120.500 0.062 0.000 2.070 938 R HA -0.165 4.171 4.340 -0.007 0.000 0.233 938 R C 1.811 178.170 176.300 0.098 0.000 1.137 938 R CA 2.003 58.151 56.100 0.079 0.000 0.945 938 R CB -0.222 30.115 30.300 0.062 0.000 0.845 938 R HN 0.444 nan 8.270 nan 0.000 0.430 939 D N -0.730 119.733 120.400 0.105 0.000 2.123 939 D HA -0.177 4.459 4.640 -0.007 0.000 0.200 939 D C 1.644 178.044 176.300 0.167 0.000 0.976 939 D CA 1.001 55.068 54.000 0.113 0.000 0.831 939 D CB -0.482 40.377 40.800 0.098 0.000 0.974 939 D HN 0.254 nan 8.370 nan 0.000 0.469 940 Y N 1.452 121.812 120.300 0.100 0.000 2.070 940 Y HA -0.226 4.321 4.550 -0.006 0.000 0.280 940 Y C 2.279 178.326 175.900 0.245 0.000 1.148 940 Y CA 1.190 59.401 58.100 0.184 0.000 1.125 940 Y CB -0.496 37.986 38.460 0.036 0.000 0.975 940 Y HN -0.100 nan 8.280 nan 0.000 0.492 941 L N 0.787 122.158 121.223 0.246 0.000 2.043 941 L HA -0.278 4.058 4.340 -0.007 0.000 0.212 941 L C 2.434 179.379 176.870 0.124 0.000 1.075 941 L CA 2.293 57.239 54.840 0.177 0.000 0.752 941 L CB -1.180 40.960 42.059 0.134 0.000 0.891 941 L HN 0.450 nan 8.230 nan 0.000 0.432 942 Q N -0.682 119.170 119.800 0.087 0.000 2.061 942 Q HA -0.267 4.069 4.340 -0.007 0.000 0.204 942 Q C 2.190 178.166 176.000 -0.041 0.000 0.984 942 Q CA 2.259 58.087 55.803 0.043 0.000 0.846 942 Q CB -0.032 28.730 28.738 0.040 0.000 0.902 942 Q HN 0.500 nan 8.270 nan 0.000 0.421 943 K N -1.151 119.181 120.400 -0.113 0.000 2.217 943 K HA -0.101 4.215 4.320 -0.007 0.000 0.202 943 K C 0.568 176.818 176.600 -0.583 0.000 1.051 943 K CA 1.097 57.181 56.287 -0.339 0.000 0.952 943 K CB 0.161 32.414 32.500 -0.412 0.000 0.736 943 K HN 0.342 nan 8.250 nan 0.000 0.453 944 H N -0.266 118.664 119.070 -0.233 0.000 2.475 944 H HA 0.106 4.658 4.556 -0.007 0.000 0.276 944 H C 0.860 176.116 175.328 -0.118 0.000 1.126 944 H CA -0.313 55.590 56.048 -0.243 0.000 1.023 944 H CB 0.427 29.899 29.762 -0.483 0.000 1.669 944 H HN 0.134 nan 8.280 nan 0.000 0.573 945 K N 0.877 121.270 120.400 -0.012 0.000 2.113 945 K HA -0.190 4.126 4.320 -0.007 0.000 0.208 945 K C 1.096 177.595 176.600 -0.170 0.000 1.047 945 K CA 1.724 57.986 56.287 -0.042 0.000 0.928 945 K CB 0.022 32.455 32.500 -0.111 0.000 0.716 945 K HN 0.351 nan 8.250 nan 0.000 0.446 946 E N 0.856 120.971 120.200 -0.142 0.000 2.204 946 E HA -0.157 4.189 4.350 -0.007 0.000 0.195 946 E C 2.085 178.626 176.600 -0.098 0.000 0.990 946 E CA 1.286 57.603 56.400 -0.139 0.000 0.821 946 E CB 0.041 29.675 29.700 -0.110 0.000 0.750 946 E HN 0.578 nan 8.360 nan 0.000 0.477 947 R N 0.191 120.661 120.500 -0.050 0.000 2.308 947 R HA 0.197 4.533 4.340 -0.007 0.000 0.202 947 R C 0.748 177.042 176.300 -0.011 0.000 0.898 947 R CA 0.037 56.121 56.100 -0.027 0.000 1.046 947 R CB 0.059 30.357 30.300 -0.003 0.000 1.026 947 R HN -0.044 nan 8.270 nan 0.000 0.512 948 I N 4.052 124.637 120.570 0.025 0.000 2.297 948 I HA 0.109 4.275 4.170 -0.007 0.000 0.291 948 I C -0.418 175.736 176.117 0.061 0.000 1.033 948 I CA -0.920 60.420 61.300 0.068 0.000 1.253 948 I CB 1.006 39.113 38.000 0.179 0.000 1.396 948 I HN 0.185 nan 8.210 nan 0.000 0.476 949 D N 4.322 124.708 120.400 -0.024 0.000 2.529 949 D HA 0.120 4.756 4.640 -0.007 0.000 0.273 949 D C 0.998 177.277 176.300 -0.034 0.000 1.197 949 D CA -0.303 53.646 54.000 -0.086 0.000 1.070 949 D CB 0.437 41.172 40.800 -0.109 0.000 1.134 949 D HN 0.343 nan 8.370 nan 0.000 0.590 950 H N -0.505 118.595 119.070 0.051 0.000 2.352 950 H HA -0.058 4.493 4.556 -0.007 0.000 0.299 950 H C 1.893 177.258 175.328 0.062 0.000 1.097 950 H CA 0.824 56.924 56.048 0.088 0.000 1.311 950 H CB -0.265 29.646 29.762 0.249 0.000 1.377 950 H HN 0.423 nan 8.280 nan 0.000 0.504 951 I N 0.544 121.192 120.570 0.131 0.000 2.226 951 I HA -0.255 3.910 4.170 -0.007 0.000 0.245 951 I C 2.406 178.488 176.117 -0.057 0.000 1.100 951 I CA 1.267 62.596 61.300 0.049 0.000 1.374 951 I CB 0.057 38.073 38.000 0.026 0.000 1.057 951 I HN 0.017 nan 8.210 nan 0.000 0.413 952 K N 0.594 120.912 120.400 -0.137 0.000 2.057 952 K HA -0.160 4.156 4.320 -0.007 0.000 0.206 952 K C 1.858 178.114 176.600 -0.572 0.000 1.050 952 K CA 1.501 57.580 56.287 -0.347 0.000 0.935 952 K CB -0.499 31.816 32.500 -0.309 0.000 0.715 952 K HN 0.137 nan 8.250 nan 0.000 0.439 953 L N 0.781 121.810 121.223 -0.323 0.000 2.079 953 L HA -0.107 4.229 4.340 -0.007 0.000 0.210 953 L C 2.032 178.892 176.870 -0.018 0.000 1.081 953 L CA 1.567 56.279 54.840 -0.213 0.000 0.752 953 L CB -0.636 41.192 42.059 -0.385 0.000 0.896 953 L HN 0.237 nan 8.230 nan 0.000 0.433 954 L N -1.649 119.597 121.223 0.038 0.000 2.217 954 L HA -0.182 4.153 4.340 -0.007 0.000 0.211 954 L C 2.477 179.382 176.870 0.058 0.000 1.107 954 L CA 0.780 55.689 54.840 0.116 0.000 0.783 954 L CB -0.381 41.760 42.059 0.136 0.000 0.919 954 L HN 0.400 nan 8.230 nan 0.000 0.442 955 Q N -0.416 119.346 119.800 -0.063 0.000 2.084 955 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 955 Q C 2.211 178.266 176.000 0.090 0.000 0.978 955 Q CA 1.787 57.560 55.803 -0.051 0.000 0.844 955 Q CB -0.016 28.618 28.738 -0.173 0.000 0.898 955 Q HN 0.389 nan 8.270 nan 0.000 0.426 956 Y N 0.307 120.641 120.300 0.056 0.000 2.133 956 Y HA -0.134 4.412 4.550 -0.008 0.000 0.287 956 Y C 2.618 178.584 175.900 0.111 0.000 1.134 956 Y CA 1.488 59.623 58.100 0.057 0.000 1.133 956 Y CB -1.126 37.354 38.460 0.033 0.000 0.987 956 Y HN 0.105 nan 8.280 nan 0.000 0.502 957 T N -0.612 114.135 114.554 0.321 0.000 2.653 957 T HA -0.282 4.063 4.350 -0.007 0.000 0.268 957 T C 2.275 177.167 174.700 0.320 0.000 1.035 957 T CA 1.982 64.299 62.100 0.363 0.000 1.154 957 T CB -0.631 68.448 68.868 0.351 0.000 0.862 957 T HN 0.365 nan 8.240 nan 0.000 0.441 958 S N 0.440 116.271 115.700 0.218 0.000 2.356 958 S HA -0.158 4.307 4.470 -0.007 0.000 0.223 958 S C 2.201 176.883 174.600 0.136 0.000 1.032 958 S CA 1.453 59.744 58.200 0.151 0.000 1.005 958 S CB -0.329 62.938 63.200 0.112 0.000 0.867 958 S HN 0.555 nan 8.310 nan 0.000 0.449 959 Q N 0.095 119.985 119.800 0.150 0.000 2.084 959 Q HA -0.074 4.262 4.340 -0.007 0.000 0.202 959 Q C 2.199 178.263 176.000 0.106 0.000 0.978 959 Q CA 1.850 57.734 55.803 0.135 0.000 0.844 959 Q CB -0.322 28.500 28.738 0.140 0.000 0.898 959 Q HN 0.590 nan 8.270 nan 0.000 0.426 960 I N -0.087 120.562 120.570 0.132 0.000 2.226 960 I HA -0.344 3.821 4.170 -0.007 0.000 0.245 960 I C 2.349 178.464 176.117 -0.003 0.000 1.100 960 I CA 0.814 62.174 61.300 0.099 0.000 1.374 960 I CB -0.291 37.845 38.000 0.227 0.000 1.057 960 I HN 0.318 nan 8.210 nan 0.000 0.413 961 C N 0.645 119.963 119.300 0.030 0.000 2.429 961 C HA -0.145 4.310 4.460 -0.007 0.000 0.277 961 C C 2.759 177.694 174.990 -0.092 0.000 1.262 961 C CA 0.806 59.776 59.018 -0.079 0.000 1.733 961 C CB -0.937 26.791 27.740 -0.020 0.000 2.010 961 C HN 0.429 nan 8.230 nan 0.000 0.483 962 K N 0.681 121.080 120.400 -0.002 0.000 2.002 962 K HA -0.074 4.241 4.320 -0.007 0.000 0.209 962 K C 2.278 178.794 176.600 -0.140 0.000 1.048 962 K CA 1.731 58.045 56.287 0.045 0.000 0.930 962 K CB -0.645 31.963 32.500 0.180 0.000 0.714 962 K HN 0.552 nan 8.250 nan 0.000 0.438 963 G N 1.241 109.876 108.800 -0.275 0.000 2.476 963 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.218 963 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.218 963 G C 1.454 176.174 174.900 -0.301 0.000 1.164 963 G CA 0.932 45.733 45.100 -0.499 0.000 0.768 963 G HN 0.080 nan 8.290 nan 0.000 0.560 964 M N 0.372 119.742 119.600 -0.384 0.000 2.159 964 M HA -0.007 4.469 4.480 -0.007 0.000 0.263 964 M C 2.268 178.302 176.300 -0.443 0.000 1.063 964 M CA 1.128 56.046 55.300 -0.638 0.000 1.110 964 M CB -0.901 30.730 32.600 -1.617 0.000 1.374 964 M HN 0.473 nan 8.290 nan 0.000 0.411 965 E N -0.761 119.292 120.200 -0.245 0.000 2.106 965 E HA -0.241 4.105 4.350 -0.007 0.000 0.192 965 E C 1.983 178.589 176.600 0.009 0.000 0.984 965 E CA 1.038 57.432 56.400 -0.010 0.000 0.806 965 E CB -0.155 29.583 29.700 0.063 0.000 0.750 965 E HN 0.497 nan 8.360 nan 0.000 0.458 966 Y N 0.447 120.655 120.300 -0.153 0.000 2.293 966 Y HA -0.163 4.385 4.550 -0.003 0.000 0.291 966 Y C 1.929 177.752 175.900 -0.127 0.000 1.137 966 Y CA 1.037 59.064 58.100 -0.122 0.000 1.202 966 Y CB -0.058 38.282 38.460 -0.201 0.000 0.990 966 Y HN 0.092 nan 8.280 nan 0.000 0.537 967 L N -0.015 121.168 121.223 -0.066 0.000 2.046 967 L HA -0.067 4.268 4.340 -0.007 0.000 0.208 967 L C 2.588 179.379 176.870 -0.132 0.000 1.077 967 L CA 2.131 56.937 54.840 -0.058 0.000 0.747 967 L CB -1.104 41.020 42.059 0.108 0.000 0.896 967 L HN 0.337 nan 8.230 nan 0.000 0.432 968 G N -2.734 106.027 108.800 -0.065 0.000 2.471 968 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.219 968 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.219 968 G C 1.540 176.372 174.900 -0.115 0.000 1.125 968 G CA 1.048 46.135 45.100 -0.021 0.000 0.775 968 G HN 0.341 nan 8.290 nan 0.000 0.548 969 T N 0.426 114.854 114.554 -0.210 0.000 2.833 969 T HA -0.026 4.320 4.350 -0.007 0.000 0.269 969 T C 2.105 176.594 174.700 -0.352 0.000 1.054 969 T CA 0.953 62.896 62.100 -0.262 0.000 1.135 969 T CB -0.067 68.605 68.868 -0.327 0.000 0.869 969 T HN 0.200 nan 8.240 nan 0.000 0.466 970 K N 0.415 120.492 120.400 -0.537 0.000 2.374 970 K HA 0.246 4.562 4.320 -0.007 0.000 0.196 970 K C 0.345 176.597 176.600 -0.581 0.000 1.023 970 K CA -0.058 55.779 56.287 -0.750 0.000 1.103 970 K CB 0.405 32.050 32.500 -1.424 0.000 0.848 970 K HN 0.273 nan 8.250 nan 0.000 0.528 971 R N 0.581 120.919 120.500 -0.270 0.000 3.651 971 R HA -0.162 4.173 4.340 -0.007 0.000 0.292 971 R C -0.962 175.434 176.300 0.159 0.000 1.161 971 R CA 0.541 56.618 56.100 -0.038 0.000 0.787 971 R CB -1.893 28.402 30.300 -0.008 0.000 1.249 971 R HN 0.088 nan 8.270 nan 0.000 0.476 972 Y N 0.592 120.901 120.300 0.015 0.000 2.320 972 Y HA 0.388 4.935 4.550 -0.005 0.000 0.334 972 Y C 0.994 176.958 175.900 0.106 0.000 1.055 972 Y CA -1.742 56.387 58.100 0.048 0.000 1.143 972 Y CB 0.849 39.333 38.460 0.040 0.000 1.193 972 Y HN -0.045 nan 8.280 nan 0.000 0.477 973 I N 3.861 124.590 120.570 0.265 0.000 2.355 973 I HA 0.114 4.279 4.170 -0.007 0.000 0.288 973 I C 1.366 177.615 176.117 0.219 0.000 0.999 973 I CA -0.586 60.859 61.300 0.242 0.000 1.163 973 I CB 0.974 39.096 38.000 0.204 0.000 1.316 973 I HN 0.776 nan 8.210 nan 0.000 0.454 974 H N 7.523 126.716 119.070 0.204 0.000 2.293 974 H HA -0.069 4.482 4.556 -0.008 0.000 0.300 974 H C 0.774 176.168 175.328 0.109 0.000 1.082 974 H CA 2.234 58.383 56.048 0.168 0.000 1.308 974 H CB 0.581 30.434 29.762 0.153 0.000 1.375 974 H HN 0.607 nan 8.280 nan 0.000 0.495 975 R N -1.124 119.520 120.500 0.239 0.000 3.902 975 R HA -0.193 4.143 4.340 -0.007 0.000 0.445 975 R C -0.072 176.419 176.300 0.319 0.000 0.709 975 R CA 1.515 57.718 56.100 0.172 0.000 1.607 975 R CB -1.398 28.757 30.300 -0.243 0.000 2.233 975 R HN 0.314 nan 8.270 nan 0.000 0.430 976 D N 0.442 121.043 120.400 0.335 0.000 2.891 976 D HA 0.207 4.842 4.640 -0.007 0.000 0.332 976 D C -1.113 175.398 176.300 0.351 0.000 1.369 976 D CA -0.372 53.797 54.000 0.282 0.000 0.827 976 D CB 0.336 41.169 40.800 0.055 0.000 1.141 976 D HN -0.044 nan 8.370 nan 0.000 0.464 977 L N 1.577 123.036 121.223 0.394 0.000 2.369 977 L HA 0.610 4.946 4.340 -0.007 0.000 0.279 977 L C -0.141 176.839 176.870 0.184 0.000 1.108 977 L CA 0.089 55.047 54.840 0.196 0.000 0.852 977 L CB 0.459 42.692 42.059 0.290 0.000 1.169 977 L HN 0.228 nan 8.230 nan 0.000 0.452 978 A N 2.084 124.920 122.820 0.028 0.000 2.608 978 A HA 0.474 4.790 4.320 -0.007 0.000 0.292 978 A C 0.726 178.320 177.584 0.016 0.000 1.066 978 A CA 0.103 52.120 52.037 -0.034 0.000 0.676 978 A CB 0.710 19.348 19.000 -0.604 0.000 1.277 978 A HN 0.711 nan 8.150 nan 0.000 0.413 979 T N -0.956 113.660 114.554 0.103 0.000 2.881 979 T HA -0.213 4.133 4.350 -0.007 0.000 0.270 979 T C 1.643 176.342 174.700 -0.002 0.000 1.068 979 T CA 1.749 63.885 62.100 0.060 0.000 1.131 979 T CB -0.524 68.404 68.868 0.101 0.000 0.871 979 T HN 0.896 nan 8.240 nan 0.000 0.479 980 R N 1.489 121.967 120.500 -0.038 0.000 2.120 980 R HA -0.012 4.323 4.340 -0.007 0.000 0.234 980 R C 1.501 177.756 176.300 -0.073 0.000 1.123 980 R CA 1.608 57.673 56.100 -0.059 0.000 0.975 980 R CB -0.583 29.659 30.300 -0.098 0.000 0.866 980 R HN 0.314 nan 8.270 nan 0.000 0.446 981 N N 0.436 119.083 118.700 -0.089 0.000 2.336 981 N HA 0.172 4.907 4.740 -0.007 0.000 0.189 981 N C -0.216 175.232 175.510 -0.103 0.000 1.113 981 N CA 0.300 53.294 53.050 -0.094 0.000 0.858 981 N CB 0.467 38.905 38.487 -0.081 0.000 0.970 981 N HN 0.226 nan 8.380 nan 0.000 0.471 982 I N 1.269 121.787 120.570 -0.086 0.000 2.359 982 I HA 0.252 4.418 4.170 -0.007 0.000 0.294 982 I C -0.109 175.946 176.117 -0.102 0.000 0.987 982 I CA -0.511 60.733 61.300 -0.094 0.000 1.225 982 I CB 1.484 39.439 38.000 -0.074 0.000 1.366 982 I HN -0.289 nan 8.210 nan 0.000 0.466 983 L N 6.174 127.329 121.223 -0.113 0.000 2.344 983 L HA 0.594 4.929 4.340 -0.007 0.000 0.272 983 L C -0.610 176.145 176.870 -0.193 0.000 1.035 983 L CA -1.077 53.684 54.840 -0.132 0.000 0.807 983 L CB 1.806 43.797 42.059 -0.114 0.000 1.237 983 L HN 0.230 nan 8.230 nan 0.000 0.442 984 V N 1.279 121.055 119.914 -0.230 0.000 2.347 984 V HA 0.157 4.272 4.120 -0.007 0.000 0.280 984 V C 0.757 176.744 176.094 -0.178 0.000 1.021 984 V CA -0.311 61.783 62.300 -0.343 0.000 0.847 984 V CB 1.224 32.637 31.823 -0.683 0.000 0.990 984 V HN 0.864 nan 8.190 nan 0.000 0.444 985 E N 3.888 124.002 120.200 -0.144 0.000 2.122 985 E HA -0.020 4.326 4.350 -0.007 0.000 0.190 985 E C 0.371 177.030 176.600 0.097 0.000 0.977 985 E CA 1.038 57.411 56.400 -0.045 0.000 0.820 985 E CB 0.483 30.151 29.700 -0.052 0.000 0.770 985 E HN 0.973 nan 8.360 nan 0.000 0.462 986 N N -2.358 116.309 118.700 -0.054 0.000 3.227 986 N HA -0.094 4.641 4.740 -0.007 0.000 0.241 986 N C 0.009 175.334 175.510 -0.308 0.000 1.480 986 N CA -0.260 52.700 53.050 -0.149 0.000 0.886 986 N CB 0.257 38.736 38.487 -0.012 0.000 1.406 986 N HN -0.082 nan 8.380 nan 0.000 0.514 987 E N -0.890 119.150 120.200 -0.266 0.000 2.396 987 E HA -0.199 4.146 4.350 -0.007 0.000 0.200 987 E C -0.032 176.629 176.600 0.102 0.000 1.023 987 E CA 1.166 57.525 56.400 -0.068 0.000 0.857 987 E CB -0.358 29.337 29.700 -0.008 0.000 0.775 987 E HN 0.484 nan 8.360 nan 0.000 0.525 988 N N 0.072 118.799 118.700 0.045 0.000 2.294 988 N HA 0.081 4.817 4.740 -0.007 0.000 0.186 988 N C -0.196 175.384 175.510 0.117 0.000 1.107 988 N CA 0.090 53.197 53.050 0.095 0.000 0.884 988 N CB 0.698 39.203 38.487 0.029 0.000 1.030 988 N HN 0.037 nan 8.380 nan 0.000 0.482 989 R N 1.300 121.818 120.500 0.030 0.000 2.575 989 R HA 0.385 4.721 4.340 -0.007 0.000 0.293 989 R C -1.083 175.152 176.300 -0.109 0.000 0.983 989 R CA -0.426 55.672 56.100 -0.003 0.000 0.887 989 R CB 1.995 32.289 30.300 -0.010 0.000 1.184 989 R HN -0.137 nan 8.270 nan 0.000 0.445 990 V N 0.038 119.895 119.914 -0.096 0.000 2.960 990 V HA 0.731 4.847 4.120 -0.007 0.000 0.315 990 V C -0.839 175.218 176.094 -0.062 0.000 1.087 990 V CA -0.887 61.314 62.300 -0.164 0.000 0.982 990 V CB 2.249 33.905 31.823 -0.279 0.000 1.039 990 V HN 0.701 nan 8.190 nan 0.000 0.437 991 K N 2.579 122.940 120.400 -0.065 0.000 2.498 991 K HA 0.597 4.912 4.320 -0.007 0.000 0.254 991 K C -1.430 175.158 176.600 -0.020 0.000 0.933 991 K CA -0.791 55.492 56.287 -0.007 0.000 0.806 991 K CB 2.676 35.186 32.500 0.017 0.000 1.301 991 K HN 0.707 nan 8.250 nan 0.000 0.432 992 I N 1.824 122.398 120.570 0.006 0.000 2.581 992 I HA -0.008 4.158 4.170 -0.007 0.000 0.285 992 I C 1.373 177.469 176.117 -0.035 0.000 1.129 992 I CA 0.560 61.808 61.300 -0.086 0.000 1.397 992 I CB 0.541 38.459 38.000 -0.136 0.000 1.399 992 I HN 0.913 nan 8.210 nan 0.000 0.537 993 G N 4.036 112.770 108.800 -0.110 0.000 2.986 993 G HA2 0.061 4.016 3.960 -0.007 0.000 0.213 993 G HA3 0.061 4.016 3.960 -0.007 0.000 0.213 993 G C -0.086 174.791 174.900 -0.038 0.000 1.156 993 G CA 0.114 45.195 45.100 -0.033 0.000 0.763 993 G HN 0.613 nan 8.290 nan 0.000 0.547 994 D N -1.606 118.660 120.400 -0.223 0.000 2.927 994 D HA 0.492 5.127 4.640 -0.007 0.000 0.219 994 D C -1.026 174.984 176.300 -0.483 0.000 1.248 994 D CA -0.709 53.191 54.000 -0.165 0.000 0.861 994 D CB 1.348 42.083 40.800 -0.108 0.000 1.677 994 D HN -0.095 nan 8.370 nan 0.000 0.511 995 F N 1.766 121.743 119.950 0.046 0.000 2.835 995 F HA 0.337 4.862 4.527 -0.004 0.000 0.342 995 F C 1.749 177.499 175.800 -0.084 0.000 1.202 995 F CA -0.604 57.360 58.000 -0.060 0.000 1.240 995 F CB 1.231 40.231 39.000 -0.001 0.000 1.005 995 F HN 0.541 nan 8.300 nan 0.000 0.507 996 G N 0.231 109.038 108.800 0.011 0.000 2.442 996 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.219 996 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.219 996 G C 1.344 176.297 174.900 0.088 0.000 1.141 996 G CA 1.023 46.168 45.100 0.076 0.000 0.763 996 G HN 0.296 nan 8.290 nan 0.000 0.554 997 L N 0.850 122.042 121.223 -0.051 0.000 2.640 997 L HA 0.241 4.576 4.340 -0.007 0.000 0.230 997 L C 0.991 177.776 176.870 -0.142 0.000 1.123 997 L CA 0.167 54.957 54.840 -0.084 0.000 0.900 997 L CB 0.209 42.203 42.059 -0.107 0.000 1.146 997 L HN -0.113 nan 8.230 nan 0.000 0.484 998 T N 2.003 116.476 114.554 -0.136 0.000 2.831 998 T HA 0.084 4.430 4.350 -0.007 0.000 0.291 998 T C 0.381 175.030 174.700 -0.085 0.000 0.981 998 T CA 0.253 62.303 62.100 -0.083 0.000 1.174 998 T CB 0.197 69.087 68.868 0.037 0.000 0.929 998 T HN -0.070 nan 8.240 nan 0.000 0.532 999 K N 2.689 123.053 120.400 -0.060 0.000 2.207 999 K HA 0.490 4.806 4.320 -0.007 0.000 0.255 999 K C -0.538 176.061 176.600 -0.002 0.000 0.941 999 K CA -0.813 55.446 56.287 -0.047 0.000 0.825 999 K CB 2.219 34.697 32.500 -0.037 0.000 1.119 999 K HN 0.301 nan 8.250 nan 0.000 0.430 1000 V N 3.424 123.332 119.914 -0.010 0.000 2.461 1000 V HA 0.100 4.216 4.120 -0.007 0.000 0.275 1000 V C 0.472 176.624 176.094 0.097 0.000 1.047 1000 V CA -0.864 61.491 62.300 0.093 0.000 0.955 1000 V CB 0.936 32.801 31.823 0.070 0.000 0.988 1000 V HN 0.496 nan 8.190 nan 0.000 0.471 1001 L N 8.698 129.998 121.223 0.129 0.000 2.485 1001 L HA 0.306 4.641 4.340 -0.007 0.000 0.275 1001 L C -1.930 174.979 176.870 0.065 0.000 1.207 1001 L CA -1.159 53.736 54.840 0.092 0.000 0.855 1001 L CB 0.096 42.209 42.059 0.090 0.000 1.114 1001 L HN 0.488 nan 8.230 nan 0.000 0.485 1002 P HA 0.101 nan 4.420 nan 0.000 0.275 1002 P C 0.188 177.506 177.300 0.031 0.000 1.227 1002 P CA -0.406 62.715 63.100 0.036 0.000 0.781 1002 P CB 0.492 32.210 31.700 0.029 0.000 0.906 1003 Q N 1.649 121.463 119.800 0.024 0.000 2.197 1003 Q HA -0.196 4.140 4.340 -0.007 0.000 0.207 1003 Q C 1.046 177.055 176.000 0.015 0.000 0.984 1003 Q CA 1.913 57.726 55.803 0.017 0.000 0.869 1003 Q CB -0.185 28.560 28.738 0.013 0.000 0.906 1003 Q HN 0.660 nan 8.270 nan 0.000 0.426 1004 D N -1.173 119.236 120.400 0.015 0.000 2.339 1004 D HA 0.017 4.653 4.640 -0.007 0.000 0.217 1004 D C 0.289 176.598 176.300 0.014 0.000 1.050 1004 D CA 0.292 54.300 54.000 0.012 0.000 0.856 1004 D CB 0.444 41.251 40.800 0.010 0.000 0.922 1004 D HN -0.093 nan 8.370 nan 0.000 0.518 1005 K N 0.441 120.853 120.400 0.020 0.000 2.482 1005 K HA 0.340 4.656 4.320 -0.007 0.000 0.257 1005 K C -0.080 176.537 176.600 0.030 0.000 0.969 1005 K CA -0.586 55.714 56.287 0.022 0.000 0.842 1005 K CB 2.779 35.292 32.500 0.023 0.000 1.359 1005 K HN -0.110 nan 8.250 nan 0.000 0.441 1010 V N 5.079 125.097 119.914 0.173 0.000 2.389 1010 V HA 0.092 4.208 4.120 -0.007 0.000 0.264 1010 V C 1.119 177.253 176.094 0.066 0.000 1.049 1010 V CA -0.272 62.078 62.300 0.083 0.000 0.932 1010 V CB 0.959 32.772 31.823 -0.017 0.000 1.011 1010 V HN 0.586 nan 8.190 nan 0.000 0.475 1011 K N 2.674 123.089 120.400 0.024 0.000 2.167 1011 K HA 0.023 4.339 4.320 -0.007 0.000 0.203 1011 K C 0.956 177.556 176.600 -0.000 0.000 1.052 1011 K CA 0.592 56.887 56.287 0.012 0.000 0.956 1011 K CB 0.311 32.810 32.500 -0.001 0.000 0.735 1011 K HN 0.622 nan 8.250 nan 0.000 0.451 1012 E N 2.019 122.207 120.200 -0.020 0.000 2.167 1012 E HA 0.103 4.449 4.350 -0.007 0.000 0.247 1012 E C -1.966 174.622 176.600 -0.019 0.000 0.961 1012 E CA -1.766 54.612 56.400 -0.037 0.000 0.797 1012 E CB 0.979 30.629 29.700 -0.083 0.000 1.182 1012 E HN -0.046 nan 8.360 nan 0.000 0.437 1013 P HA 0.108 nan 4.420 nan 0.000 0.206 1013 P C -0.021 177.307 177.300 0.046 0.000 1.212 1013 P CA 0.472 63.606 63.100 0.056 0.000 0.919 1013 P CB 0.022 31.783 31.700 0.101 0.000 0.755 1014 G N 0.331 109.158 108.800 0.045 0.000 3.391 1014 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.675 1014 G HA3 -0.165 3.790 3.960 -0.007 0.000 0.675 1014 G C 0.358 175.295 174.900 0.062 0.000 0.899 1014 G CA 0.194 45.327 45.100 0.054 0.000 0.755 1014 G HN 0.494 nan 8.290 nan 0.000 0.475 1015 E N 0.381 120.609 120.200 0.046 0.000 4.361 1015 E HA -0.406 3.939 4.350 -0.007 0.000 0.195 1015 E C 0.884 177.471 176.600 -0.022 0.000 1.320 1015 E CA 2.928 59.341 56.400 0.022 0.000 2.239 1015 E CB -1.550 28.172 29.700 0.037 0.000 1.897 1015 E HN 2.452 nan 8.360 nan 0.000 0.308 1016 S N 0.550 116.236 115.700 -0.024 0.000 3.153 1016 S HA -0.112 4.353 4.470 -0.007 0.000 0.856 1016 S C -2.491 171.929 174.600 -0.301 0.000 1.042 1016 S CA 0.502 58.631 58.200 -0.118 0.000 1.234 1016 S CB -0.086 63.096 63.200 -0.029 0.000 0.879 1016 S HN 0.351 nan 8.310 nan 0.000 0.260 1017 P HA 0.243 nan 4.420 nan 0.000 0.237 1017 P C 1.055 178.075 177.300 -0.467 0.000 1.788 1017 P CA -0.392 62.538 63.100 -0.282 0.000 1.061 1017 P CB -0.790 30.792 31.700 -0.197 0.000 1.967 1018 I N -2.919 117.336 120.570 -0.525 0.000 2.315 1018 I HA -0.235 3.931 4.170 -0.007 0.000 0.251 1018 I C 1.087 176.955 176.117 -0.414 0.000 1.125 1018 I CA 1.661 62.609 61.300 -0.587 0.000 1.392 1018 I CB -0.990 36.643 38.000 -0.612 0.000 1.065 1018 I HN -0.133 nan 8.210 nan 0.000 0.424 1019 F N -0.398 119.607 119.950 0.092 0.000 2.748 1019 F HA 0.088 4.611 4.527 -0.007 0.000 0.299 1019 F C 1.824 177.638 175.800 0.023 0.000 1.154 1019 F CA 0.458 58.462 58.000 0.008 0.000 1.446 1019 F CB -0.424 38.615 39.000 0.064 0.000 1.112 1019 F HN 0.223 nan 8.300 nan 0.000 0.584 1020 W N -1.991 119.466 121.300 0.262 0.000 3.103 1020 W HA 0.123 4.778 4.660 -0.008 0.000 0.325 1020 W C -0.065 176.794 176.519 0.567 0.000 1.170 1020 W CA -0.184 57.405 57.345 0.407 0.000 1.712 1020 W CB 0.091 29.754 29.460 0.337 0.000 1.068 1020 W HN -0.225 nan 8.180 nan 0.000 0.592 1021 Y N 1.467 121.952 120.300 0.309 0.000 2.359 1021 Y HA 0.351 4.897 4.550 -0.006 0.000 0.330 1021 Y C 0.872 176.482 175.900 -0.483 0.000 1.143 1021 Y CA -1.388 56.726 58.100 0.023 0.000 1.318 1021 Y CB 0.102 38.535 38.460 -0.044 0.000 1.234 1021 Y HN -0.238 nan 8.280 nan 0.000 0.522 1022 A N 6.526 128.932 122.820 -0.691 0.000 2.445 1022 A HA 0.275 4.590 4.320 -0.007 0.000 0.242 1022 A C -1.513 175.496 177.584 -0.959 0.000 1.075 1022 A CA -1.154 50.019 52.037 -1.440 0.000 0.777 1022 A CB -0.044 18.533 19.000 -0.705 0.000 1.013 1022 A HN 0.581 nan 8.150 nan 0.000 0.493 1023 P HA -0.212 nan 4.420 nan 0.000 0.215 1023 P C 1.316 178.392 177.300 -0.372 0.000 1.153 1023 P CA 1.619 64.411 63.100 -0.512 0.000 0.853 1023 P CB 0.075 31.545 31.700 -0.382 0.000 0.788 1024 E N -0.241 119.739 120.200 -0.367 0.000 2.265 1024 E HA -0.108 4.238 4.350 -0.007 0.000 0.196 1024 E C 1.537 177.889 176.600 -0.412 0.000 0.996 1024 E CA 1.337 57.555 56.400 -0.305 0.000 0.832 1024 E CB -1.116 28.440 29.700 -0.239 0.000 0.756 1024 E HN 0.165 nan 8.360 nan 0.000 0.491 1025 S N 0.521 115.865 115.700 -0.593 0.000 2.377 1025 S HA -0.011 4.454 4.470 -0.007 0.000 0.223 1025 S C 1.802 176.110 174.600 -0.488 0.000 1.030 1025 S CA 0.514 58.166 58.200 -0.913 0.000 0.970 1025 S CB -0.118 62.299 63.200 -1.306 0.000 0.830 1025 S HN 0.103 nan 8.310 nan 0.000 0.473 1026 L N 1.900 122.943 121.223 -0.300 0.000 2.005 1026 L HA -0.065 4.271 4.340 -0.007 0.000 0.207 1026 L C 2.913 179.707 176.870 -0.126 0.000 1.072 1026 L CA 2.195 56.952 54.840 -0.139 0.000 0.744 1026 L CB -1.681 40.277 42.059 -0.169 0.000 0.895 1026 L HN 0.504 nan 8.230 nan 0.000 0.433 1027 T N -4.012 110.455 114.554 -0.145 0.000 2.857 1027 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 1027 T C 1.385 176.040 174.700 -0.075 0.000 1.048 1027 T CA 1.365 63.414 62.100 -0.085 0.000 1.139 1027 T CB -0.104 68.715 68.868 -0.083 0.000 0.874 1027 T HN 0.420 nan 8.240 nan 0.000 0.455 1028 E N -0.061 120.066 120.200 -0.121 0.000 2.641 1028 E HA 0.328 4.673 4.350 -0.007 0.000 0.224 1028 E C 0.416 176.959 176.600 -0.094 0.000 0.951 1028 E CA 0.014 56.359 56.400 -0.092 0.000 1.102 1028 E CB 0.781 30.423 29.700 -0.096 0.000 1.091 1028 E HN 0.266 nan 8.360 nan 0.000 0.507 1029 S N 1.052 116.663 115.700 -0.150 0.000 3.635 1029 S HA -0.206 4.259 4.470 -0.007 0.000 0.328 1029 S C -0.017 174.485 174.600 -0.163 0.000 1.135 1029 S CA 0.725 58.872 58.200 -0.087 0.000 0.942 1029 S CB -1.026 62.239 63.200 0.108 0.000 0.930 1029 S HN 0.268 nan 8.310 nan 0.000 0.512 1030 K N 0.795 120.960 120.400 -0.391 0.000 2.285 1030 K HA 0.540 4.855 4.320 -0.007 0.000 0.286 1030 K C -0.720 175.536 176.600 -0.573 0.000 1.072 1030 K CA -0.132 55.975 56.287 -0.299 0.000 0.913 1030 K CB 0.284 32.660 32.500 -0.207 0.000 1.067 1030 K HN 0.235 nan 8.250 nan 0.000 0.479 1031 F N 2.118 122.020 119.950 -0.080 0.000 2.482 1031 F HA 0.401 4.923 4.527 -0.008 0.000 0.331 1031 F C 0.402 176.201 175.800 -0.000 0.000 1.115 1031 F CA -0.330 57.633 58.000 -0.061 0.000 0.955 1031 F CB 1.985 40.947 39.000 -0.064 0.000 1.136 1031 F HN 0.553 nan 8.300 nan 0.000 0.452 1032 S N 0.470 116.272 115.700 0.170 0.000 2.752 1032 S HA 0.366 4.832 4.470 -0.007 0.000 0.284 1032 S C 0.233 174.948 174.600 0.193 0.000 1.189 1032 S CA -0.241 58.047 58.200 0.146 0.000 0.835 1032 S CB 1.104 64.351 63.200 0.079 0.000 1.192 1032 S HN 0.735 nan 8.310 nan 0.000 0.506 1033 V N -0.043 119.979 119.914 0.181 0.000 2.626 1033 V HA 0.136 4.252 4.120 -0.007 0.000 0.252 1033 V C 2.137 178.353 176.094 0.203 0.000 1.067 1033 V CA 2.142 64.585 62.300 0.240 0.000 1.081 1033 V CB -1.292 30.677 31.823 0.242 0.000 0.686 1033 V HN 1.122 nan 8.190 nan 0.000 0.468 1034 A N -0.396 122.501 122.820 0.129 0.000 2.119 1034 A HA 0.008 4.324 4.320 -0.007 0.000 0.217 1034 A C 2.368 180.063 177.584 0.185 0.000 1.153 1034 A CA 1.604 53.705 52.037 0.106 0.000 0.692 1034 A CB -0.569 18.474 19.000 0.072 0.000 0.799 1034 A HN 0.587 nan 8.150 nan 0.000 0.458 1035 S N 0.007 115.819 115.700 0.186 0.000 2.377 1035 S HA -0.092 4.373 4.470 -0.007 0.000 0.223 1035 S C 1.529 176.358 174.600 0.383 0.000 1.030 1035 S CA 1.133 59.452 58.200 0.197 0.000 0.970 1035 S CB -0.266 63.000 63.200 0.109 0.000 0.830 1035 S HN 0.584 nan 8.310 nan 0.000 0.473 1036 D N 1.092 121.740 120.400 0.413 0.000 2.144 1036 D HA -0.045 4.590 4.640 -0.007 0.000 0.199 1036 D C 1.929 178.603 176.300 0.622 0.000 0.984 1036 D CA 0.630 54.959 54.000 0.547 0.000 0.834 1036 D CB -0.343 40.809 40.800 0.587 0.000 0.955 1036 D HN 0.171 nan 8.370 nan 0.000 0.465 1037 V N 0.666 120.782 119.914 0.338 0.000 2.358 1037 V HA -0.174 3.942 4.120 -0.007 0.000 0.246 1037 V C 2.138 178.456 176.094 0.372 0.000 1.047 1037 V CA 1.114 63.453 62.300 0.065 0.000 1.035 1037 V CB -0.405 31.247 31.823 -0.286 0.000 0.658 1037 V HN 0.391 nan 8.190 nan 0.000 0.452 1038 W N 1.180 122.638 121.300 0.264 0.000 2.335 1038 W HA -0.208 4.447 4.660 -0.008 0.000 0.311 1038 W C 2.478 179.289 176.519 0.487 0.000 1.213 1038 W CA 2.183 59.751 57.345 0.371 0.000 1.274 1038 W CB -0.596 29.035 29.460 0.286 0.000 1.148 1038 W HN 0.321 nan 8.180 nan 0.000 0.498 1039 S N 0.738 116.921 115.700 0.805 0.000 2.382 1039 S HA -0.225 4.240 4.470 -0.007 0.000 0.228 1039 S C 1.552 176.525 174.600 0.621 0.000 1.027 1039 S CA 1.528 60.186 58.200 0.764 0.000 0.991 1039 S CB -1.078 62.560 63.200 0.731 0.000 0.823 1039 S HN 0.353 nan 8.310 nan 0.000 0.469 1040 F N 2.762 122.993 119.950 0.469 0.000 2.126 1040 F HA -0.096 4.428 4.527 -0.006 0.000 0.299 1040 F C 2.237 178.202 175.800 0.275 0.000 1.096 1040 F CA 1.435 59.665 58.000 0.384 0.000 1.255 1040 F CB -0.980 38.286 39.000 0.443 0.000 0.997 1040 F HN 0.211 nan 8.300 nan 0.000 0.479 1041 G N -0.024 108.793 108.800 0.028 0.000 2.422 1041 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.218 1041 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.218 1041 G C 1.663 176.679 174.900 0.194 0.000 1.146 1041 G CA 1.225 46.185 45.100 -0.234 0.000 0.769 1041 G HN 0.376 nan 8.290 nan 0.000 0.547 1042 V N 0.519 120.729 119.914 0.494 0.000 2.427 1042 V HA -0.144 3.972 4.120 -0.007 0.000 0.248 1042 V C 2.968 179.259 176.094 0.329 0.000 1.051 1042 V CA 1.265 63.773 62.300 0.347 0.000 1.048 1042 V CB -0.401 31.393 31.823 -0.050 0.000 0.666 1042 V HN 0.239 nan 8.190 nan 0.000 0.456 1043 V N -0.158 119.925 119.914 0.281 0.000 2.295 1043 V HA -0.250 3.865 4.120 -0.007 0.000 0.246 1043 V C 2.408 178.536 176.094 0.056 0.000 1.049 1043 V CA 2.152 64.579 62.300 0.211 0.000 1.024 1043 V CB -0.587 31.325 31.823 0.148 0.000 0.648 1043 V HN 0.495 nan 8.190 nan 0.000 0.447 1044 L N -0.646 120.469 121.223 -0.179 0.000 2.083 1044 L HA -0.185 4.150 4.340 -0.007 0.000 0.209 1044 L C 2.277 179.226 176.870 0.132 0.000 1.083 1044 L CA 2.077 56.853 54.840 -0.107 0.000 0.752 1044 L CB -0.939 40.907 42.059 -0.354 0.000 0.899 1044 L HN 0.513 nan 8.230 nan 0.000 0.433 1045 Y N 0.488 120.831 120.300 0.071 0.000 2.114 1045 Y HA -0.259 4.287 4.550 -0.008 0.000 0.284 1045 Y C 2.396 178.383 175.900 0.145 0.000 1.143 1045 Y CA 2.184 60.383 58.100 0.166 0.000 1.135 1045 Y CB -0.258 38.379 38.460 0.295 0.000 0.980 1045 Y HN 0.337 nan 8.280 nan 0.000 0.499 1046 E N -0.194 120.100 120.200 0.158 0.000 2.070 1046 E HA -0.256 4.089 4.350 -0.007 0.000 0.197 1046 E C 2.041 178.603 176.600 -0.064 0.000 1.004 1046 E CA 1.479 57.931 56.400 0.086 0.000 0.805 1046 E CB -0.327 29.536 29.700 0.272 0.000 0.744 1046 E HN 0.344 nan 8.360 nan 0.000 0.451 1047 L N -0.179 121.018 121.223 -0.044 0.000 1.989 1047 L HA -0.179 4.157 4.340 -0.007 0.000 0.211 1047 L C 2.110 178.666 176.870 -0.524 0.000 1.071 1047 L CA 1.697 56.412 54.840 -0.208 0.000 0.749 1047 L CB -0.905 41.111 42.059 -0.072 0.000 0.890 1047 L HN 0.134 nan 8.230 nan 0.000 0.431 1048 F N -0.668 119.099 119.950 -0.305 0.000 2.699 1048 F HA -0.096 4.426 4.527 -0.008 0.000 0.298 1048 F C 2.222 177.898 175.800 -0.207 0.000 1.154 1048 F CA 1.048 58.885 58.000 -0.272 0.000 1.457 1048 F CB -0.610 38.287 39.000 -0.172 0.000 1.106 1048 F HN 0.236 nan 8.300 nan 0.000 0.585 1049 T N -5.045 109.381 114.554 -0.212 0.000 3.044 1049 T HA -0.051 4.294 4.350 -0.007 0.000 0.250 1049 T C 0.538 175.276 174.700 0.063 0.000 1.081 1049 T CA 0.114 62.137 62.100 -0.128 0.000 1.040 1049 T CB -0.682 68.006 68.868 -0.301 0.000 0.962 1049 T HN 0.319 nan 8.240 nan 0.000 0.506 1050 Y N 1.860 122.106 120.300 -0.089 0.000 4.079 1050 Y HA -0.208 4.338 4.550 -0.007 0.000 0.223 1050 Y C 0.533 176.417 175.900 -0.027 0.000 1.155 1050 Y CA 0.362 58.427 58.100 -0.058 0.000 1.805 1050 Y CB -2.304 36.118 38.460 -0.063 0.000 1.571 1050 Y HN 0.294 nan 8.280 nan 0.000 0.654 1051 I N -1.564 119.047 120.570 0.068 0.000 6.100 1051 I HA -0.305 3.860 4.170 -0.007 0.000 0.126 1051 I C 0.774 176.931 176.117 0.067 0.000 1.820 1051 I CA 1.047 62.391 61.300 0.073 0.000 2.045 1051 I CB -1.827 36.223 38.000 0.083 0.000 3.435 1051 I HN 0.596 nan 8.210 nan 0.000 0.171 1052 E N 1.911 122.145 120.200 0.057 0.000 2.328 1052 E HA -0.003 4.343 4.350 -0.007 0.000 0.265 1052 E C 1.348 177.970 176.600 0.036 0.000 1.057 1052 E CA 0.107 56.531 56.400 0.039 0.000 0.916 1052 E CB 0.941 30.660 29.700 0.031 0.000 0.993 1052 E HN 0.325 nan 8.360 nan 0.000 0.446 1053 K N 3.049 123.469 120.400 0.033 0.000 2.077 1053 K HA -0.287 4.029 4.320 -0.007 0.000 0.213 1053 K C 1.732 178.347 176.600 0.025 0.000 1.051 1053 K CA 2.599 58.906 56.287 0.033 0.000 0.929 1053 K CB -0.380 32.134 32.500 0.025 0.000 0.715 1053 K HN 0.429 nan 8.250 nan 0.000 0.451 1054 S N -0.695 115.013 115.700 0.014 0.000 2.474 1054 S HA -0.018 4.448 4.470 -0.007 0.000 0.235 1054 S C 1.207 175.811 174.600 0.007 0.000 0.997 1054 S CA 0.576 58.778 58.200 0.004 0.000 0.949 1054 S CB -0.131 63.069 63.200 -0.000 0.000 0.766 1054 S HN 0.263 nan 8.310 nan 0.000 0.517 1055 K N 2.414 122.829 120.400 0.025 0.000 2.374 1055 K HA 0.231 4.546 4.320 -0.007 0.000 0.196 1055 K C 0.773 177.442 176.600 0.116 0.000 1.023 1055 K CA 0.247 56.566 56.287 0.054 0.000 1.103 1055 K CB 0.162 32.676 32.500 0.024 0.000 0.848 1055 K HN 0.627 nan 8.250 nan 0.000 0.528 1056 S N 1.306 117.053 115.700 0.079 0.000 2.579 1056 S HA 0.122 4.588 4.470 -0.007 0.000 0.275 1056 S C -1.809 172.788 174.600 -0.005 0.000 1.345 1056 S CA -0.877 57.390 58.200 0.111 0.000 1.031 1056 S CB 1.109 64.375 63.200 0.110 0.000 0.892 1056 S HN -0.164 nan 8.310 nan 0.000 0.529 1057 P HA -0.011 nan 4.420 nan 0.000 0.215 1057 P C -1.554 175.501 177.300 -0.409 0.000 1.157 1057 P CA 1.280 64.139 63.100 -0.402 0.000 0.868 1057 P CB -1.248 30.026 31.700 -0.709 0.000 0.788 1058 P HA -0.169 nan 4.420 nan 0.000 0.215 1058 P C 1.562 178.524 177.300 -0.563 0.000 1.157 1058 P CA 2.064 64.614 63.100 -0.916 0.000 0.868 1058 P CB -0.681 30.827 31.700 -0.320 0.000 0.788 1059 A N 0.192 122.856 122.820 -0.259 0.000 1.865 1059 A HA -0.245 4.070 4.320 -0.007 0.000 0.217 1059 A C 2.236 179.720 177.584 -0.166 0.000 1.191 1059 A CA 1.758 53.702 52.037 -0.155 0.000 0.623 1059 A CB -1.315 17.641 19.000 -0.074 0.000 0.826 1059 A HN 0.096 nan 8.150 nan 0.000 0.444 1060 E N -0.800 119.271 120.200 -0.215 0.000 2.051 1060 E HA -0.175 4.170 4.350 -0.007 0.000 0.192 1060 E C 1.820 178.272 176.600 -0.247 0.000 0.991 1060 E CA 1.206 57.454 56.400 -0.254 0.000 0.799 1060 E CB -0.467 29.010 29.700 -0.370 0.000 0.748 1060 E HN 0.662 nan 8.360 nan 0.000 0.449 1061 F N 0.483 120.279 119.950 -0.256 0.000 2.146 1061 F HA -0.114 4.408 4.527 -0.007 0.000 0.298 1061 F C 2.439 178.183 175.800 -0.094 0.000 1.096 1061 F CA 0.812 58.718 58.000 -0.155 0.000 1.275 1061 F CB -0.410 38.546 39.000 -0.074 0.000 1.008 1061 F HN -0.006 nan 8.300 nan 0.000 0.480 1062 M N -0.441 119.155 119.600 -0.006 0.000 2.213 1062 M HA -0.176 4.300 4.480 -0.007 0.000 0.263 1062 M C 2.237 178.541 176.300 0.007 0.000 1.062 1062 M CA 1.369 56.675 55.300 0.009 0.000 1.105 1062 M CB -1.171 31.399 32.600 -0.050 0.000 1.385 1062 M HN 0.095 nan 8.290 nan 0.000 0.417 1063 R N -0.446 120.042 120.500 -0.020 0.000 2.119 1063 R HA 0.017 4.353 4.340 -0.007 0.000 0.222 1063 R C 2.083 178.384 176.300 0.002 0.000 1.088 1063 R CA 0.918 57.007 56.100 -0.017 0.000 0.984 1063 R CB 0.088 30.366 30.300 -0.037 0.000 0.884 1063 R HN 0.282 nan 8.270 nan 0.000 0.447 1064 M N -0.628 118.987 119.600 0.025 0.000 2.193 1064 M HA -0.046 4.429 4.480 -0.007 0.000 0.265 1064 M C 1.907 178.248 176.300 0.068 0.000 1.071 1064 M CA 1.397 56.729 55.300 0.053 0.000 1.140 1064 M CB -0.017 32.636 32.600 0.088 0.000 1.369 1064 M HN 0.110 nan 8.290 nan 0.000 0.423 1065 I N -0.362 120.260 120.570 0.086 0.000 2.162 1065 I HA -0.017 4.149 4.170 -0.007 0.000 0.238 1065 I C 0.850 176.944 176.117 -0.037 0.000 1.076 1065 I CA 1.056 62.386 61.300 0.050 0.000 1.353 1065 I CB -0.093 37.966 38.000 0.098 0.000 1.063 1065 I HN 0.414 nan 8.210 nan 0.000 0.408 1066 G N 0.244 109.031 108.800 -0.021 0.000 2.634 1066 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.568 1066 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.568 1066 G C -0.261 174.624 174.900 -0.025 0.000 1.495 1066 G CA -0.616 44.462 45.100 -0.037 0.000 0.903 1066 G HN 0.032 nan 8.290 nan 0.000 0.646 1067 N N 0.590 119.284 118.700 -0.011 0.000 2.512 1067 N HA -0.086 4.649 4.740 -0.007 0.000 0.183 1067 N C 1.885 177.395 175.510 0.002 0.000 1.073 1067 N CA 1.275 54.325 53.050 0.001 0.000 0.911 1067 N CB 0.163 38.651 38.487 0.002 0.000 0.964 1067 N HN 0.841 nan 8.380 nan 0.000 0.447 1068 D N 0.626 121.019 120.400 -0.011 0.000 2.149 1068 D HA -0.112 4.523 4.640 -0.007 0.000 0.201 1068 D C 0.292 176.590 176.300 -0.004 0.000 0.972 1068 D CA 0.550 54.545 54.000 -0.007 0.000 0.835 1068 D CB -0.168 40.623 40.800 -0.014 0.000 0.966 1068 D HN -0.100 nan 8.370 nan 0.000 0.476 1069 K N 1.972 122.356 120.400 -0.026 0.000 2.543 1069 K HA -0.094 4.222 4.320 -0.007 0.000 0.279 1069 K C 1.160 177.783 176.600 0.037 0.000 1.001 1069 K CA 0.149 56.429 56.287 -0.013 0.000 1.088 1069 K CB 0.471 32.928 32.500 -0.071 0.000 0.863 1069 K HN 0.163 nan 8.250 nan 0.000 0.488 1070 Q N 1.294 121.131 119.800 0.061 0.000 1.061 1070 Q HA -0.195 4.140 4.340 -0.007 0.000 0.758 1070 Q C 1.049 177.082 176.000 0.055 0.000 0.923 1070 Q CA 2.344 58.185 55.803 0.064 0.000 0.875 1070 Q CB -0.106 28.683 28.738 0.084 0.000 0.920 1070 Q HN 0.830 nan 8.270 nan 0.000 0.274 1071 G N -1.949 106.880 108.800 0.048 0.000 2.803 1071 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.212 1071 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.212 1071 G C 0.891 175.774 174.900 -0.029 0.000 1.407 1071 G CA 0.307 45.419 45.100 0.019 0.000 0.624 1071 G HN 0.322 nan 8.290 nan 0.000 1.024 1072 Q N -0.008 119.775 119.800 -0.028 0.000 2.245 1072 Q HA 0.252 4.588 4.340 -0.007 0.000 0.201 1072 Q C 2.271 178.180 176.000 -0.151 0.000 0.955 1072 Q CA 0.953 56.673 55.803 -0.138 0.000 0.870 1072 Q CB -0.124 28.590 28.738 -0.040 0.000 0.945 1072 Q HN 0.356 nan 8.270 nan 0.000 0.461 1073 M N -0.663 119.001 119.600 0.107 0.000 2.394 1073 M HA 0.036 4.512 4.480 -0.007 0.000 0.264 1073 M C 1.476 177.942 176.300 0.277 0.000 1.073 1073 M CA 0.812 56.288 55.300 0.294 0.000 1.111 1073 M CB -0.128 32.651 32.600 0.299 0.000 1.401 1073 M HN 0.211 nan 8.290 nan 0.000 0.448 1074 I N -1.511 119.120 120.570 0.101 0.000 2.142 1074 I HA -0.291 3.875 4.170 -0.007 0.000 0.240 1074 I C 2.047 178.155 176.117 -0.014 0.000 1.078 1074 I CA 1.026 62.375 61.300 0.080 0.000 1.343 1074 I CB -0.512 37.520 38.000 0.053 0.000 1.046 1074 I HN 0.002 nan 8.210 nan 0.000 0.405 1075 V N 0.700 120.490 119.914 -0.206 0.000 2.287 1075 V HA -0.303 3.813 4.120 -0.007 0.000 0.248 1075 V C 2.316 178.261 176.094 -0.247 0.000 1.053 1075 V CA 1.977 64.074 62.300 -0.337 0.000 1.027 1075 V CB -0.868 30.650 31.823 -0.508 0.000 0.646 1075 V HN 0.214 nan 8.190 nan 0.000 0.447 1076 F N 0.318 120.245 119.950 -0.039 0.000 2.134 1076 F HA -0.122 4.401 4.527 -0.007 0.000 0.299 1076 F C 2.438 178.160 175.800 -0.129 0.000 1.097 1076 F CA 1.812 59.755 58.000 -0.095 0.000 1.264 1076 F CB -1.249 37.678 39.000 -0.122 0.000 1.001 1076 F HN 0.233 nan 8.300 nan 0.000 0.479 1077 H N -1.202 117.952 119.070 0.140 0.000 2.423 1077 H HA -0.093 4.459 4.556 -0.007 0.000 0.297 1077 H C 2.048 177.399 175.328 0.039 0.000 1.075 1077 H CA 1.142 57.241 56.048 0.086 0.000 1.342 1077 H CB -0.237 29.576 29.762 0.085 0.000 1.395 1077 H HN 0.104 nan 8.280 nan 0.000 0.530 1078 L N 0.350 121.624 121.223 0.086 0.000 2.093 1078 L HA -0.086 4.250 4.340 -0.007 0.000 0.208 1078 L C 1.847 178.670 176.870 -0.077 0.000 1.085 1078 L CA 1.367 56.175 54.840 -0.053 0.000 0.755 1078 L CB -0.466 41.473 42.059 -0.200 0.000 0.904 1078 L HN 0.276 nan 8.230 nan 0.000 0.435 1079 I N -0.613 119.925 120.570 -0.054 0.000 2.179 1079 I HA -0.259 3.907 4.170 -0.007 0.000 0.242 1079 I C 2.457 178.566 176.117 -0.013 0.000 1.088 1079 I CA 1.318 62.589 61.300 -0.048 0.000 1.357 1079 I CB -0.236 37.759 38.000 -0.009 0.000 1.051 1079 I HN 0.269 nan 8.210 nan 0.000 0.409 1080 E N 0.812 121.018 120.200 0.011 0.000 2.106 1080 E HA -0.218 4.127 4.350 -0.007 0.000 0.192 1080 E C 1.916 178.546 176.600 0.049 0.000 0.984 1080 E CA 1.040 57.451 56.400 0.019 0.000 0.806 1080 E CB -0.242 29.460 29.700 0.003 0.000 0.750 1080 E HN 0.292 nan 8.360 nan 0.000 0.458 1081 L N -0.262 121.004 121.223 0.071 0.000 1.994 1081 L HA -0.144 4.191 4.340 -0.007 0.000 0.208 1081 L C 1.928 178.856 176.870 0.097 0.000 1.071 1081 L CA 1.503 56.402 54.840 0.099 0.000 0.745 1081 L CB -0.730 41.409 42.059 0.133 0.000 0.892 1081 L HN 0.193 nan 8.230 nan 0.000 0.431 1082 L N 0.126 121.391 121.223 0.071 0.000 2.042 1082 L HA -0.247 4.089 4.340 -0.007 0.000 0.210 1082 L C 2.601 179.531 176.870 0.100 0.000 1.076 1082 L CA 1.882 56.786 54.840 0.106 0.000 0.749 1082 L CB -1.295 40.781 42.059 0.029 0.000 0.893 1082 L HN 0.425 nan 8.230 nan 0.000 0.432 1083 K N -0.469 119.960 120.400 0.049 0.000 2.103 1083 K HA -0.151 4.165 4.320 -0.007 0.000 0.207 1083 K C 1.171 177.804 176.600 0.055 0.000 1.048 1083 K CA 1.291 57.602 56.287 0.039 0.000 0.930 1083 K CB 0.009 32.517 32.500 0.013 0.000 0.716 1083 K HN 0.364 nan 8.250 nan 0.000 0.444 1084 N N 1.689 120.426 118.700 0.062 0.000 2.362 1084 N HA -0.007 4.728 4.740 -0.007 0.000 0.204 1084 N C -0.592 174.964 175.510 0.077 0.000 1.166 1084 N CA 0.206 53.293 53.050 0.063 0.000 0.831 1084 N CB 0.209 38.731 38.487 0.058 0.000 1.008 1084 N HN 0.242 nan 8.380 nan 0.000 0.472 1085 N N 0.042 118.801 118.700 0.098 0.000 2.741 1085 N HA -0.126 4.610 4.740 -0.007 0.000 0.250 1085 N C 0.300 175.879 175.510 0.115 0.000 1.115 1085 N CA 0.803 53.921 53.050 0.114 0.000 0.724 1085 N CB -1.284 37.261 38.487 0.096 0.000 1.090 1085 N HN 0.309 nan 8.380 nan 0.000 0.558 1086 G N 0.287 109.159 108.800 0.120 0.000 2.378 1086 G HA2 0.424 4.379 3.960 -0.007 0.000 0.255 1086 G HA3 0.424 4.379 3.960 -0.007 0.000 0.255 1086 G C 0.400 175.386 174.900 0.142 0.000 1.270 1086 G CA -0.062 45.111 45.100 0.122 0.000 0.876 1086 G HN 0.105 nan 8.290 nan 0.000 0.521 1087 R N 0.910 121.457 120.500 0.078 0.000 2.799 1087 R HA 0.335 4.671 4.340 -0.007 0.000 0.270 1087 R C -0.919 175.250 176.300 -0.218 0.000 1.010 1087 R CA -1.235 54.844 56.100 -0.034 0.000 0.916 1087 R CB 1.299 31.644 30.300 0.076 0.000 1.228 1087 R HN 0.354 nan 8.270 nan 0.000 0.469 1088 L N 4.181 125.047 121.223 -0.595 0.000 2.490 1088 L HA 0.171 4.507 4.340 -0.007 0.000 0.274 1088 L C -1.636 175.169 176.870 -0.108 0.000 1.201 1088 L CA -1.003 53.405 54.840 -0.721 0.000 0.869 1088 L CB -0.422 40.848 42.059 -1.315 0.000 1.123 1088 L HN 0.393 nan 8.230 nan 0.000 0.484 1089 P HA 0.085 nan 4.420 nan 0.000 0.274 1089 P C -0.540 176.787 177.300 0.045 0.000 1.246 1089 P CA -0.776 62.347 63.100 0.039 0.000 0.795 1089 P CB 0.505 32.197 31.700 -0.014 0.000 1.006 1090 R N 1.877 122.102 120.500 -0.457 0.000 2.458 1090 R HA 0.159 4.495 4.340 -0.007 0.000 0.303 1090 R C -1.916 174.273 176.300 -0.185 0.000 1.013 1090 R CA -1.136 54.537 56.100 -0.711 0.000 1.026 1090 R CB -0.675 28.996 30.300 -1.049 0.000 0.948 1090 R HN 0.353 nan 8.270 nan 0.000 0.417 1091 P HA -0.036 nan 4.420 nan 0.000 0.268 1091 P C -1.080 176.214 177.300 -0.011 0.000 1.208 1091 P CA 0.007 63.090 63.100 -0.029 0.000 0.777 1091 P CB 0.467 32.130 31.700 -0.062 0.000 0.875 1092 D N 1.651 122.058 120.400 0.012 0.000 2.472 1092 D HA 0.186 4.822 4.640 -0.007 0.000 0.248 1092 D C 1.564 177.914 176.300 0.084 0.000 1.174 1092 D CA 1.609 55.624 54.000 0.026 0.000 0.883 1092 D CB 0.055 40.868 40.800 0.020 0.000 1.149 1092 D HN 0.706 nan 8.370 nan 0.000 0.488 1093 G N 2.205 111.051 108.800 0.077 0.000 2.176 1093 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.253 1093 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.253 1093 G C 0.615 175.614 174.900 0.167 0.000 0.979 1093 G CA 0.107 45.296 45.100 0.148 0.000 0.641 1093 G HN 0.709 nan 8.290 nan 0.000 0.530 1094 C N 2.933 122.276 119.300 0.071 0.000 2.629 1094 C HA 0.604 5.060 4.460 -0.007 0.000 0.410 1094 C C -1.240 173.663 174.990 -0.144 0.000 1.339 1094 C CA -1.624 57.363 59.018 -0.052 0.000 1.810 1094 C CB 0.012 27.704 27.740 -0.079 0.000 2.549 1094 C HN 0.389 nan 8.230 nan 0.000 0.589 1095 P HA 0.134 nan 4.420 nan 0.000 0.268 1095 P C 0.514 177.734 177.300 -0.134 0.000 1.204 1095 P CA 0.244 63.252 63.100 -0.153 0.000 0.768 1095 P CB 0.545 32.147 31.700 -0.164 0.000 0.842 1096 D N 2.323 122.687 120.400 -0.061 0.000 2.133 1096 D HA -0.210 4.425 4.640 -0.007 0.000 0.195 1096 D C 1.560 177.842 176.300 -0.029 0.000 0.997 1096 D CA 1.532 55.527 54.000 -0.008 0.000 0.840 1096 D CB -0.071 40.733 40.800 0.007 0.000 0.947 1096 D HN 0.648 nan 8.370 nan 0.000 0.452 1097 E N 0.319 120.477 120.200 -0.069 0.000 2.265 1097 E HA -0.153 4.193 4.350 -0.007 0.000 0.196 1097 E C 1.936 178.451 176.600 -0.142 0.000 0.996 1097 E CA 0.674 57.022 56.400 -0.087 0.000 0.832 1097 E CB -0.066 29.595 29.700 -0.066 0.000 0.756 1097 E HN 0.266 nan 8.360 nan 0.000 0.491 1098 I N 0.347 120.788 120.570 -0.216 0.000 2.400 1098 I HA -0.155 4.010 4.170 -0.007 0.000 0.248 1098 I C 2.286 178.224 176.117 -0.299 0.000 1.109 1098 I CA 0.886 61.974 61.300 -0.353 0.000 1.425 1098 I CB -1.203 36.367 38.000 -0.716 0.000 1.094 1098 I HN 0.116 nan 8.210 nan 0.000 0.425 1099 Y N 1.607 121.705 120.300 -0.336 0.000 2.333 1099 Y HA -0.160 4.386 4.550 -0.007 0.000 0.290 1099 Y C 2.619 178.361 175.900 -0.263 0.000 1.144 1099 Y CA 1.424 59.362 58.100 -0.270 0.000 1.228 1099 Y CB -0.277 38.084 38.460 -0.165 0.000 0.985 1099 Y HN 0.025 nan 8.280 nan 0.000 0.542 1100 M N -0.917 118.531 119.600 -0.253 0.000 2.175 1100 M HA -0.197 4.279 4.480 -0.007 0.000 0.264 1100 M C 2.007 178.113 176.300 -0.324 0.000 1.063 1100 M CA 1.741 56.874 55.300 -0.278 0.000 1.119 1100 M CB -0.281 32.230 32.600 -0.148 0.000 1.377 1100 M HN 0.245 nan 8.290 nan 0.000 0.415 1101 I N -0.536 119.860 120.570 -0.291 0.000 2.252 1101 I HA -0.313 3.853 4.170 -0.007 0.000 0.245 1101 I C 2.383 178.235 176.117 -0.441 0.000 1.102 1101 I CA 1.248 62.391 61.300 -0.262 0.000 1.385 1101 I CB -0.265 37.647 38.000 -0.147 0.000 1.064 1101 I HN 0.294 nan 8.210 nan 0.000 0.414 1102 M N 0.253 119.465 119.600 -0.647 0.000 2.065 1102 M HA -0.239 4.237 4.480 -0.007 0.000 0.259 1102 M C 2.546 177.949 176.300 -1.494 0.000 1.069 1102 M CA 2.712 57.289 55.300 -1.205 0.000 1.110 1102 M CB -0.700 31.153 32.600 -1.244 0.000 1.328 1102 M HN 0.435 nan 8.290 nan 0.000 0.405 1103 T N -2.160 111.765 114.554 -1.047 0.000 2.803 1103 T HA -0.166 4.180 4.350 -0.007 0.000 0.269 1103 T C 1.561 176.025 174.700 -0.393 0.000 1.052 1103 T CA 1.589 63.311 62.100 -0.631 0.000 1.136 1103 T CB -0.504 68.034 68.868 -0.550 0.000 0.864 1103 T HN 0.462 nan 8.240 nan 0.000 0.467 1104 E N 0.079 120.053 120.200 -0.377 0.000 2.047 1104 E HA -0.074 4.272 4.350 -0.007 0.000 0.191 1104 E C 2.472 178.952 176.600 -0.200 0.000 0.987 1104 E CA 1.386 57.651 56.400 -0.225 0.000 0.799 1104 E CB -0.275 29.309 29.700 -0.193 0.000 0.752 1104 E HN 0.596 nan 8.360 nan 0.000 0.449 1105 C N 0.288 119.394 119.300 -0.324 0.000 2.425 1105 C HA -0.116 4.339 4.460 -0.007 0.000 0.277 1105 C C 1.438 176.331 174.990 -0.162 0.000 1.280 1105 C CA -0.009 58.872 59.018 -0.229 0.000 1.744 1105 C CB -0.996 26.583 27.740 -0.268 0.000 1.989 1105 C HN 0.535 nan 8.230 nan 0.000 0.491 1106 W N 2.087 123.109 121.300 -0.464 0.000 3.314 1106 W HA 0.278 4.933 4.660 -0.008 0.000 0.413 1106 W C 0.570 176.942 176.519 -0.244 0.000 1.007 1106 W CA -0.820 55.990 57.345 -0.892 0.000 1.881 1106 W CB -1.752 27.087 29.460 -1.035 0.000 0.928 1106 W HN 0.360 nan 8.180 nan 0.000 0.818 1107 N N 1.609 120.425 118.700 0.194 0.000 2.458 1107 N HA -0.026 4.710 4.740 -0.007 0.000 0.270 1107 N C 1.053 176.786 175.510 0.373 0.000 1.102 1107 N CA 0.205 53.389 53.050 0.224 0.000 0.967 1107 N CB 0.726 39.280 38.487 0.112 0.000 1.078 1107 N HN -0.035 nan 8.380 nan 0.000 0.471 1108 N N 1.799 120.687 118.700 0.313 0.000 2.205 1108 N HA -0.168 4.568 4.740 -0.007 0.000 0.186 1108 N C 0.037 175.623 175.510 0.126 0.000 1.015 1108 N CA 0.862 54.046 53.050 0.224 0.000 0.862 1108 N CB -0.286 38.291 38.487 0.150 0.000 0.986 1108 N HN 0.577 nan 8.380 nan 0.000 0.429 1109 N N 0.928 119.693 118.700 0.109 0.000 2.402 1109 N HA 0.025 4.761 4.740 -0.007 0.000 0.252 1109 N C 1.027 176.582 175.510 0.076 0.000 1.118 1109 N CA -0.037 53.053 53.050 0.068 0.000 0.945 1109 N CB 0.711 39.226 38.487 0.047 0.000 1.147 1109 N HN -0.219 nan 8.380 nan 0.000 0.495 1110 V N 3.246 123.195 119.914 0.058 0.000 2.317 1110 V HA -0.291 3.824 4.120 -0.007 0.000 0.251 1110 V C 1.769 177.889 176.094 0.044 0.000 1.065 1110 V CA 1.653 63.986 62.300 0.055 0.000 1.049 1110 V CB -0.464 31.369 31.823 0.017 0.000 0.651 1110 V HN 0.693 nan 8.190 nan 0.000 0.450 1111 N N -0.307 118.410 118.700 0.028 0.000 2.457 1111 N HA -0.111 4.625 4.740 -0.007 0.000 0.180 1111 N C 1.766 177.284 175.510 0.014 0.000 1.050 1111 N CA 0.749 53.810 53.050 0.017 0.000 0.906 1111 N CB -0.106 38.388 38.487 0.011 0.000 0.968 1111 N HN 0.603 nan 8.380 nan 0.000 0.445 1112 Q N 0.245 120.058 119.800 0.023 0.000 2.320 1112 Q HA 0.146 4.482 4.340 -0.007 0.000 0.201 1112 Q C -0.177 175.827 176.000 0.008 0.000 0.910 1112 Q CA -0.063 55.749 55.803 0.014 0.000 0.946 1112 Q CB 0.403 29.154 28.738 0.021 0.000 1.062 1112 Q HN 0.201 nan 8.270 nan 0.000 0.503 1113 R N 1.286 121.796 120.500 0.016 0.000 2.410 1113 R HA 0.255 4.591 4.340 -0.007 0.000 0.288 1113 R C -2.270 173.997 176.300 -0.055 0.000 1.051 1113 R CA -1.744 54.355 56.100 -0.002 0.000 1.021 1113 R CB 0.423 30.751 30.300 0.047 0.000 1.032 1113 R HN 0.033 nan 8.270 nan 0.000 0.481 1114 P HA 0.006 nan 4.420 nan 0.000 0.274 1114 P C -0.551 176.638 177.300 -0.186 0.000 1.260 1114 P CA -0.436 62.589 63.100 -0.124 0.000 0.793 1114 P CB 0.613 32.231 31.700 -0.137 0.000 1.048 1115 S N -0.909 114.693 115.700 -0.162 0.000 2.713 1115 S HA 0.345 4.811 4.470 -0.007 0.000 0.283 1115 S C 0.816 175.271 174.600 -0.242 0.000 1.161 1115 S CA -0.375 57.720 58.200 -0.175 0.000 0.999 1115 S CB 0.104 63.272 63.200 -0.054 0.000 1.039 1115 S HN 0.167 nan 8.310 nan 0.000 0.548 1116 F N 0.645 120.548 119.950 -0.078 0.000 2.186 1116 F HA 0.100 4.622 4.527 -0.009 0.000 0.299 1116 F C 2.733 178.471 175.800 -0.104 0.000 1.090 1116 F CA 1.350 59.269 58.000 -0.137 0.000 1.307 1116 F CB -0.485 38.449 39.000 -0.110 0.000 1.019 1116 F HN 0.665 nan 8.300 nan 0.000 0.489 1117 R N 0.640 121.204 120.500 0.107 0.000 2.080 1117 R HA -0.173 4.163 4.340 -0.007 0.000 0.236 1117 R C 1.886 178.200 176.300 0.023 0.000 1.137 1117 R CA 2.179 58.316 56.100 0.061 0.000 0.943 1117 R CB -0.423 29.906 30.300 0.048 0.000 0.846 1117 R HN 0.126 nan 8.270 nan 0.000 0.431 1118 D N 0.606 121.000 120.400 -0.010 0.000 2.104 1118 D HA -0.184 4.452 4.640 -0.007 0.000 0.194 1118 D C 2.039 178.318 176.300 -0.035 0.000 0.994 1118 D CA 1.341 55.324 54.000 -0.027 0.000 0.830 1118 D CB -0.288 40.482 40.800 -0.050 0.000 0.959 1118 D HN 0.300 nan 8.370 nan 0.000 0.452 1119 L N 0.692 121.872 121.223 -0.072 0.000 2.083 1119 L HA -0.134 4.202 4.340 -0.007 0.000 0.209 1119 L C 2.562 179.423 176.870 -0.016 0.000 1.083 1119 L CA 1.087 55.881 54.840 -0.077 0.000 0.752 1119 L CB -0.444 41.478 42.059 -0.228 0.000 0.899 1119 L HN -0.029 nan 8.230 nan 0.000 0.433 1120 A N 0.092 122.916 122.820 0.007 0.000 1.858 1120 A HA -0.186 4.130 4.320 -0.007 0.000 0.216 1120 A C 2.148 179.757 177.584 0.042 0.000 1.190 1120 A CA 1.504 53.565 52.037 0.041 0.000 0.617 1120 A CB -0.679 18.354 19.000 0.055 0.000 0.827 1120 A HN 0.226 nan 8.150 nan 0.000 0.443 1121 L N -0.359 120.883 121.223 0.032 0.000 2.013 1121 L HA -0.159 4.177 4.340 -0.007 0.000 0.212 1121 L C 2.587 179.474 176.870 0.027 0.000 1.073 1121 L CA 2.299 57.157 54.840 0.030 0.000 0.753 1121 L CB -1.012 41.058 42.059 0.019 0.000 0.890 1121 L HN 0.494 nan 8.230 nan 0.000 0.432 1122 R N -0.922 119.587 120.500 0.016 0.000 2.073 1122 R HA -0.125 4.210 4.340 -0.007 0.000 0.234 1122 R C 2.204 178.518 176.300 0.025 0.000 1.134 1122 R CA 1.451 57.557 56.100 0.010 0.000 0.952 1122 R CB -0.182 30.113 30.300 -0.008 0.000 0.850 1122 R HN 0.204 nan 8.270 nan 0.000 0.433 1123 V N 1.302 121.242 119.914 0.044 0.000 2.358 1123 V HA -0.214 3.902 4.120 -0.007 0.000 0.246 1123 V C 1.499 177.631 176.094 0.063 0.000 1.047 1123 V CA 2.031 64.371 62.300 0.067 0.000 1.035 1123 V CB -0.432 31.459 31.823 0.113 0.000 0.658 1123 V HN 0.359 nan 8.190 nan 0.000 0.452 1124 D N -0.422 120.013 120.400 0.059 0.000 2.144 1124 D HA -0.172 4.464 4.640 -0.007 0.000 0.199 1124 D C 2.310 178.649 176.300 0.065 0.000 0.984 1124 D CA 1.096 55.132 54.000 0.060 0.000 0.834 1124 D CB -0.194 40.642 40.800 0.060 0.000 0.955 1124 D HN 0.488 nan 8.370 nan 0.000 0.465 1125 Q N -0.250 119.582 119.800 0.053 0.000 2.119 1125 Q HA -0.017 4.319 4.340 -0.007 0.000 0.201 1125 Q C 2.299 178.327 176.000 0.047 0.000 0.972 1125 Q CA 0.663 56.495 55.803 0.049 0.000 0.847 1125 Q CB 0.070 28.825 28.738 0.029 0.000 0.903 1125 Q HN 0.343 nan 8.270 nan 0.000 0.433 1126 I N 0.067 120.660 120.570 0.039 0.000 2.252 1126 I HA -0.275 3.890 4.170 -0.007 0.000 0.245 1126 I C 2.300 178.447 176.117 0.051 0.000 1.102 1126 I CA 1.071 62.392 61.300 0.035 0.000 1.385 1126 I CB -0.203 37.808 38.000 0.019 0.000 1.064 1126 I HN 0.114 nan 8.210 nan 0.000 0.414 1127 R N 0.865 121.399 120.500 0.056 0.000 2.082 1127 R HA -0.195 4.141 4.340 -0.007 0.000 0.234 1127 R C 2.029 178.365 176.300 0.061 0.000 1.136 1127 R CA 2.031 58.161 56.100 0.050 0.000 0.935 1127 R CB -0.491 29.828 30.300 0.032 0.000 0.842 1127 R HN 0.342 nan 8.270 nan 0.000 0.430 1128 D N 0.165 120.625 120.400 0.100 0.000 2.116 1128 D HA -0.177 4.458 4.640 -0.007 0.000 0.193 1128 D C 1.574 177.946 176.300 0.121 0.000 0.998 1128 D CA 1.064 55.175 54.000 0.185 0.000 0.836 1128 D CB -0.523 40.418 40.800 0.235 0.000 0.951 1128 D HN 0.208 nan 8.370 nan 0.000 0.449 1129 N N 0.177 118.922 118.700 0.076 0.000 2.069 1129 N HA -0.097 4.638 4.740 -0.007 0.000 0.191 1129 N C 1.975 177.518 175.510 0.054 0.000 1.031 1129 N CA 0.842 53.924 53.050 0.053 0.000 0.852 1129 N CB -0.213 38.297 38.487 0.037 0.000 1.018 1129 N HN 0.252 nan 8.380 nan 0.000 0.423 1130 M N 0.243 119.877 119.600 0.057 0.000 2.159 1130 M HA -0.103 4.372 4.480 -0.007 0.000 0.263 1130 M C 1.898 178.229 176.300 0.052 0.000 1.063 1130 M CA 1.395 56.729 55.300 0.056 0.000 1.110 1130 M CB -0.080 32.559 32.600 0.066 0.000 1.374 1130 M HN 0.109 nan 8.290 nan 0.000 0.411 1131 A N -0.662 122.193 122.820 0.057 0.000 2.275 1131 A HA 0.391 4.706 4.320 -0.007 0.000 0.212 1131 A C 1.662 179.294 177.584 0.080 0.000 1.201 1131 A CA 0.661 52.732 52.037 0.056 0.000 0.843 1131 A CB -0.665 18.358 19.000 0.039 0.000 0.873 1131 A HN 0.625 nan 8.150 nan 0.000 0.492 1132 G N -0.546 108.301 108.800 0.079 0.000 2.180 1132 G HA2 -0.351 3.604 3.960 -0.007 0.000 0.263 1132 G HA3 -0.351 3.604 3.960 -0.007 0.000 0.263 1132 G C 0.314 175.265 174.900 0.085 0.000 0.989 1132 G CA 0.748 45.887 45.100 0.066 0.000 0.692 1132 G HN 0.984 nan 8.290 nan 0.000 0.526 1133 H N 0.000 119.076 119.070 0.010 0.000 2.539 1133 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 1133 H CA 0.000 56.053 56.048 0.009 0.000 1.023 1133 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1133 H HN 0.000 nan 8.280 nan 0.000 0.496