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 2p4i_1_B DATA FIRST_RESID 836 DATA SEQUENCE GQVLKARIXX XXXRMDAAIK RMKEXXXKDD HRDFAGELEV LCKLGHHPNI DATA SEQUENCE INLLGACEHX XXXYLAIEYA PHGNLLDFLR KSRVLETDPA FAIANSTAST DATA SEQUENCE LSSQQLLHFA ADVARGMDYL SQKQFIHRDL AARNILVGEN YVAKIADFGL DATA SEQUENCE XXXXXXXXXX XXGRLPVRWM AIESLNYSVY TTNSDVWSYG VLLWEIVSLG DATA SEQUENCE GTPYCGMTCA ELYEKLPQGY RLEKPLNCDD EVYDLMRQCW REKPYERPSF DATA SEQUENCE AQILVSLNRM LEERKTYVNT TLYEKFTYAG ID 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 836 G HA2 0.000 nan 3.960 nan 0.000 0.244 836 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 836 G C 0.000 174.916 174.900 0.027 0.000 0.946 836 G CA 0.000 45.124 45.100 0.039 0.000 0.502 837 Q N -0.535 119.271 119.800 0.010 0.000 2.244 837 Q HA 0.529 4.868 4.340 -0.001 0.000 0.278 837 Q C 0.496 176.499 176.000 0.006 0.000 1.093 837 Q CA 0.402 56.206 55.803 0.002 0.000 0.916 837 Q CB 0.281 29.014 28.738 -0.008 0.000 1.159 837 Q HN 2.182 nan 8.270 nan 0.000 0.384 838 V N -2.350 117.570 119.914 0.009 0.000 2.769 838 V HA 1.014 5.133 4.120 -0.001 0.000 0.312 838 V C -0.091 176.011 176.094 0.014 0.000 1.061 838 V CA -0.465 61.847 62.300 0.021 0.000 0.931 838 V CB 0.859 32.702 31.823 0.034 0.000 1.010 838 V HN 1.598 nan 8.190 nan 0.000 0.433 839 L N 1.522 122.756 121.223 0.019 0.000 2.472 839 L HA 0.817 5.157 4.340 -0.001 0.000 0.260 839 L C -0.130 176.739 176.870 -0.002 0.000 0.963 839 L CA -1.265 53.578 54.840 0.003 0.000 0.829 839 L CB 1.460 43.514 42.059 -0.009 0.000 1.348 839 L HN 0.893 nan 8.230 nan 0.000 0.408 840 K N 1.108 121.484 120.400 -0.039 0.000 2.234 840 K HA 0.791 5.111 4.320 -0.001 0.000 0.251 840 K C 0.160 176.702 176.600 -0.097 0.000 1.011 840 K CA 0.743 56.959 56.287 -0.117 0.000 0.889 840 K CB 1.266 33.631 32.500 -0.226 0.000 1.011 840 K HN 1.468 nan 8.250 nan 0.000 0.505 841 A N -0.070 122.674 122.820 -0.128 0.000 2.601 841 A HA 0.704 5.024 4.320 -0.001 0.000 0.291 841 A C -1.339 176.188 177.584 -0.095 0.000 1.075 841 A CA -0.733 51.255 52.037 -0.082 0.000 0.671 841 A CB 1.683 20.660 19.000 -0.037 0.000 1.277 841 A HN 0.652 nan 8.150 nan 0.000 0.417 842 R N 0.614 121.076 120.500 -0.064 0.000 2.629 842 R HA 0.626 4.966 4.340 -0.001 0.000 0.275 842 R C -0.713 175.568 176.300 -0.031 0.000 1.719 842 R CA 0.380 56.447 56.100 -0.055 0.000 1.472 842 R CB -0.645 29.619 30.300 -0.059 0.000 1.237 842 R HN 1.837 nan 8.270 nan 0.000 0.589 850 M N -0.668 118.934 119.600 0.003 0.000 2.175 850 M HA 0.184 4.664 4.480 -0.001 0.000 0.264 850 M C 1.018 177.317 176.300 -0.003 0.000 1.063 850 M CA 1.906 57.205 55.300 -0.002 0.000 1.119 850 M CB -0.543 32.052 32.600 -0.008 0.000 1.377 850 M HN 0.620 nan 8.290 nan 0.000 0.415 851 D N 1.130 121.531 120.400 0.001 0.000 2.472 851 D HA 0.488 5.128 4.640 -0.001 0.000 0.248 851 D C -0.103 176.220 176.300 0.038 0.000 1.174 851 D CA 1.114 55.107 54.000 -0.012 0.000 0.883 851 D CB 0.452 41.265 40.800 0.022 0.000 1.149 851 D HN 0.729 nan 8.370 nan 0.000 0.488 852 A N 2.506 125.323 122.820 -0.005 0.000 2.532 852 A HA 0.835 5.154 4.320 -0.001 0.000 0.290 852 A C -1.275 176.345 177.584 0.060 0.000 1.143 852 A CA -0.591 51.482 52.037 0.060 0.000 0.728 852 A CB 1.902 20.924 19.000 0.038 0.000 1.317 852 A HN 0.559 nan 8.150 nan 0.000 0.414 853 A N 1.370 124.271 122.820 0.135 0.000 2.586 853 A HA 0.612 4.931 4.320 -0.001 0.000 0.320 853 A C -0.376 177.266 177.584 0.097 0.000 1.281 853 A CA -0.285 51.837 52.037 0.142 0.000 0.775 853 A CB -0.402 18.754 19.000 0.261 0.000 1.122 853 A HN 0.667 nan 8.150 nan 0.000 0.470 854 I N 1.276 121.881 120.570 0.058 0.000 2.692 854 I HA 0.126 4.296 4.170 -0.001 0.000 0.284 854 I C 0.739 176.887 176.117 0.052 0.000 1.159 854 I CA 0.285 61.615 61.300 0.051 0.000 1.423 854 I CB 0.991 39.007 38.000 0.027 0.000 1.380 854 I HN 0.562 nan 8.210 nan 0.000 0.580 855 K N 5.765 126.199 120.400 0.057 0.000 2.521 855 K HA 0.474 4.794 4.320 -0.001 0.000 0.248 855 K C -0.350 176.258 176.600 0.014 0.000 0.978 855 K CA -0.575 55.741 56.287 0.049 0.000 0.947 855 K CB 0.799 33.348 32.500 0.081 0.000 1.165 855 K HN 0.721 nan 8.250 nan 0.000 0.445 856 R N 4.231 124.722 120.500 -0.016 0.000 2.370 856 R HA 0.241 4.581 4.340 -0.001 0.000 0.309 856 R C -0.116 176.112 176.300 -0.121 0.000 1.059 856 R CA 0.122 56.187 56.100 -0.059 0.000 0.981 856 R CB 0.042 30.314 30.300 -0.046 0.000 0.972 856 R HN 0.501 nan 8.270 nan 0.000 0.437 857 M N 3.950 123.407 119.600 -0.238 0.000 1.960 857 M HA 0.219 4.699 4.480 -0.001 0.000 0.271 857 M C 1.235 177.293 176.300 -0.405 0.000 0.862 857 M CA -0.739 54.319 55.300 -0.404 0.000 0.854 857 M CB 0.886 33.011 32.600 -0.792 0.000 1.575 857 M HN 0.880 nan 8.290 nan 0.000 0.375 858 K N 1.674 121.940 120.400 -0.222 0.000 1.973 858 K HA 0.114 4.433 4.320 -0.001 0.000 0.210 858 K C 1.020 177.518 176.600 -0.170 0.000 1.045 858 K CA 2.134 58.323 56.287 -0.164 0.000 0.937 858 K CB -0.769 31.669 32.500 -0.102 0.000 0.721 858 K HN 0.693 nan 8.250 nan 0.000 0.438 864 D N 1.417 121.850 120.400 0.056 0.000 2.277 864 D HA 0.007 4.647 4.640 -0.001 0.000 0.208 864 D C 1.063 177.416 176.300 0.088 0.000 0.962 864 D CA 1.457 55.494 54.000 0.061 0.000 0.865 864 D CB 0.010 40.836 40.800 0.043 0.000 0.939 864 D HN 0.580 nan 8.370 nan 0.000 0.510 865 D N -1.364 119.092 120.400 0.092 0.000 2.315 865 D HA -0.157 4.482 4.640 -0.001 0.000 0.211 865 D C 1.009 177.443 176.300 0.223 0.000 0.977 865 D CA 1.010 55.077 54.000 0.112 0.000 0.894 865 D CB 0.036 40.873 40.800 0.062 0.000 0.910 865 D HN 0.339 nan 8.370 nan 0.000 0.490 866 H N -1.832 117.298 119.070 0.101 0.000 2.893 866 H HA 0.365 4.920 4.556 -0.001 0.000 0.270 866 H C 1.779 177.176 175.328 0.115 0.000 1.095 866 H CA 0.375 56.517 56.048 0.158 0.000 1.186 866 H CB 0.355 30.194 29.762 0.129 0.000 1.562 866 H HN 0.021 nan 8.280 nan 0.000 0.536 867 R N 0.079 120.631 120.500 0.086 0.000 2.317 867 R HA 0.146 4.486 4.340 -0.001 0.000 0.208 867 R C 1.114 177.417 176.300 0.004 0.000 0.914 867 R CA 1.087 57.198 56.100 0.018 0.000 1.060 867 R CB -0.130 30.191 30.300 0.035 0.000 1.015 867 R HN 0.351 nan 8.270 nan 0.000 0.498 868 D N -1.904 118.520 120.400 0.040 0.000 2.482 868 D HA 0.044 4.683 4.640 -0.001 0.000 0.251 868 D C 0.946 177.284 176.300 0.062 0.000 1.073 868 D CA 0.101 54.126 54.000 0.041 0.000 0.892 868 D CB 0.268 41.105 40.800 0.062 0.000 1.202 868 D HN 0.256 nan 8.370 nan 0.000 0.496 869 F N 2.085 122.006 119.950 -0.048 0.000 2.546 869 F HA 0.123 4.649 4.527 -0.000 0.000 0.298 869 F C 1.813 177.534 175.800 -0.132 0.000 1.120 869 F CA 1.006 58.978 58.000 -0.048 0.000 1.456 869 F CB -0.114 38.908 39.000 0.038 0.000 1.088 869 F HN -0.063 nan 8.300 nan 0.000 0.572 870 A N 0.123 122.742 122.820 -0.335 0.000 1.930 870 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 870 A C 2.443 179.855 177.584 -0.287 0.000 1.175 870 A CA 1.558 53.362 52.037 -0.388 0.000 0.627 870 A CB -1.503 17.334 19.000 -0.273 0.000 0.815 870 A HN 0.451 nan 8.150 nan 0.000 0.443 871 G N -1.199 107.489 108.800 -0.186 0.000 2.662 871 G HA2 0.042 4.002 3.960 -0.001 0.000 0.212 871 G HA3 0.042 4.002 3.960 -0.001 0.000 0.212 871 G C 1.274 176.108 174.900 -0.110 0.000 1.141 871 G CA 0.568 45.594 45.100 -0.124 0.000 0.797 871 G HN 0.581 nan 8.290 nan 0.000 0.531 872 E N -0.170 119.961 120.200 -0.115 0.000 2.085 872 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 872 E C 2.240 178.792 176.600 -0.081 0.000 0.994 872 E CA 0.747 57.115 56.400 -0.053 0.000 0.801 872 E CB -0.089 29.642 29.700 0.052 0.000 0.743 872 E HN 0.360 nan 8.360 nan 0.000 0.453 873 L N 1.349 122.468 121.223 -0.175 0.000 2.291 873 L HA -0.105 4.234 4.340 -0.001 0.000 0.214 873 L C 1.772 178.583 176.870 -0.099 0.000 1.120 873 L CA 1.514 56.272 54.840 -0.137 0.000 0.799 873 L CB -0.057 41.878 42.059 -0.207 0.000 0.925 873 L HN 0.038 nan 8.230 nan 0.000 0.446 874 E N -0.924 119.215 120.200 -0.101 0.000 2.005 874 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 874 E C 2.049 178.616 176.600 -0.055 0.000 0.987 874 E CA 1.528 57.883 56.400 -0.075 0.000 0.814 874 E CB -0.177 29.480 29.700 -0.071 0.000 0.772 874 E HN 0.347 nan 8.360 nan 0.000 0.453 875 V N 1.834 121.725 119.914 -0.039 0.000 2.380 875 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 875 V C 2.415 178.471 176.094 -0.062 0.000 1.063 875 V CA 1.498 63.787 62.300 -0.019 0.000 1.055 875 V CB -0.611 31.228 31.823 0.026 0.000 0.657 875 V HN 0.261 nan 8.190 nan 0.000 0.455 876 L N -0.919 120.271 121.223 -0.054 0.000 2.156 876 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 876 L C 2.573 179.407 176.870 -0.059 0.000 1.095 876 L CA 1.424 56.231 54.840 -0.055 0.000 0.770 876 L CB -0.476 41.572 42.059 -0.017 0.000 0.914 876 L HN 0.467 nan 8.230 nan 0.000 0.439 877 C N 0.181 119.445 119.300 -0.061 0.000 2.467 877 C HA -0.070 4.389 4.460 -0.001 0.000 0.279 877 C C 2.544 177.479 174.990 -0.092 0.000 1.347 877 C CA 0.462 59.437 59.018 -0.071 0.000 1.748 877 C CB -0.534 27.169 27.740 -0.061 0.000 1.977 877 C HN 0.348 nan 8.230 nan 0.000 0.501 878 K N 0.369 120.716 120.400 -0.088 0.000 2.525 878 K HA 0.077 4.397 4.320 -0.001 0.000 0.192 878 K C 1.497 178.019 176.600 -0.130 0.000 1.029 878 K CA 0.504 56.737 56.287 -0.091 0.000 1.029 878 K CB -0.014 32.447 32.500 -0.064 0.000 0.814 878 K HN 0.558 nan 8.250 nan 0.000 0.503 879 L N -0.167 120.969 121.223 -0.144 0.000 2.270 879 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 879 L C 1.298 178.166 176.870 -0.004 0.000 1.104 879 L CA 0.526 55.276 54.840 -0.151 0.000 0.804 879 L CB -0.641 41.328 42.059 -0.151 0.000 0.937 879 L HN 0.370 nan 8.230 nan 0.000 0.450 880 G N -0.160 108.598 108.800 -0.072 0.000 2.562 880 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.250 880 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.250 880 G C -0.558 174.268 174.900 -0.123 0.000 1.269 880 G CA -0.407 44.632 45.100 -0.101 0.000 0.919 880 G HN 0.325 nan 8.290 nan 0.000 0.574 881 H N 0.306 119.427 119.070 0.085 0.000 2.689 881 H HA 0.687 5.242 4.556 -0.001 0.000 0.346 881 H C -0.419 174.839 175.328 -0.117 0.000 1.037 881 H CA -0.270 55.774 56.048 -0.008 0.000 1.234 881 H CB 1.394 31.147 29.762 -0.015 0.000 1.572 881 H HN 0.765 nan 8.280 nan 0.000 0.524 882 H N 4.228 123.193 119.070 -0.173 0.000 2.894 882 H HA 0.153 4.708 4.556 -0.001 0.000 0.367 882 H C -2.183 173.034 175.328 -0.184 0.000 1.144 882 H CA -1.979 53.852 56.048 -0.362 0.000 1.180 882 H CB 3.298 32.556 29.762 -0.840 0.000 1.758 882 H HN 0.300 nan 8.280 nan 0.000 0.541 883 P HA -0.058 nan 4.420 nan 0.000 0.228 883 P C -0.025 177.197 177.300 -0.130 0.000 1.151 883 P CA 1.036 63.959 63.100 -0.296 0.000 0.770 883 P CB 0.293 31.793 31.700 -0.333 0.000 0.786 884 N N -0.313 118.389 118.700 0.005 0.000 2.203 884 N HA 0.186 4.925 4.740 -0.001 0.000 0.207 884 N C 0.620 176.217 175.510 0.144 0.000 1.130 884 N CA -0.336 52.808 53.050 0.156 0.000 0.861 884 N CB 0.256 38.896 38.487 0.255 0.000 1.005 884 N HN 0.294 nan 8.380 nan 0.000 0.507 885 I N -1.906 118.732 120.570 0.113 0.000 2.892 885 I HA 0.519 4.688 4.170 -0.001 0.000 0.306 885 I C 0.044 176.182 176.117 0.036 0.000 1.078 885 I CA -1.589 59.753 61.300 0.070 0.000 1.032 885 I CB 1.320 39.372 38.000 0.087 0.000 1.229 885 I HN -0.175 nan 8.210 nan 0.000 0.435 886 I N 0.945 121.527 120.570 0.020 0.000 3.003 886 I HA 0.151 4.321 4.170 -0.001 0.000 0.294 886 I C -0.092 176.044 176.117 0.031 0.000 1.237 886 I CA 0.281 61.590 61.300 0.015 0.000 1.417 886 I CB -0.050 37.956 38.000 0.009 0.000 1.340 886 I HN 0.671 nan 8.210 nan 0.000 0.594 887 N N 5.131 123.833 118.700 0.003 0.000 2.485 887 N HA 0.282 5.022 4.740 -0.001 0.000 0.243 887 N C -1.018 174.504 175.510 0.021 0.000 0.987 887 N CA -0.624 52.398 53.050 -0.047 0.000 0.940 887 N CB 1.017 39.414 38.487 -0.151 0.000 1.122 887 N HN 0.726 nan 8.380 nan 0.000 0.509 888 L N 4.936 126.244 121.223 0.143 0.000 2.485 888 L HA 0.220 4.559 4.340 -0.001 0.000 0.279 888 L C 0.581 177.536 176.870 0.142 0.000 1.124 888 L CA 0.307 55.236 54.840 0.149 0.000 0.888 888 L CB 0.085 42.234 42.059 0.150 0.000 1.217 888 L HN 0.694 nan 8.230 nan 0.000 0.464 889 L N 4.842 126.111 121.223 0.076 0.000 2.179 889 L HA 0.343 4.683 4.340 -0.001 0.000 0.208 889 L C 1.169 178.080 176.870 0.068 0.000 1.096 889 L CA 0.730 55.603 54.840 0.055 0.000 0.779 889 L CB -0.391 41.690 42.059 0.037 0.000 0.922 889 L HN 0.892 nan 8.230 nan 0.000 0.443 890 G N -1.684 107.158 108.800 0.071 0.000 2.324 890 G HA2 0.499 4.458 3.960 -0.001 0.000 0.293 890 G HA3 0.499 4.458 3.960 -0.001 0.000 0.293 890 G C -2.029 172.913 174.900 0.071 0.000 1.297 890 G CA -0.138 45.000 45.100 0.064 0.000 0.853 890 G HN 0.156 nan 8.290 nan 0.000 0.535 891 A N -1.816 121.047 122.820 0.071 0.000 2.483 891 A HA 1.006 5.326 4.320 -0.001 0.000 0.286 891 A C -0.273 177.377 177.584 0.110 0.000 1.207 891 A CA -0.007 52.088 52.037 0.098 0.000 0.764 891 A CB 1.509 20.553 19.000 0.074 0.000 1.341 891 A HN 2.315 nan 8.150 nan 0.000 0.428 892 C N -3.427 115.975 119.300 0.170 0.000 3.232 892 C HA 0.721 5.181 4.460 -0.001 0.000 0.315 892 C C -0.629 174.504 174.990 0.239 0.000 1.401 892 C CA 0.723 59.837 59.018 0.159 0.000 1.142 892 C CB 0.759 28.556 27.740 0.096 0.000 1.559 892 C HN 2.061 nan 8.230 nan 0.000 0.408 893 E N -1.780 118.503 120.200 0.140 0.000 2.409 893 E HA 0.660 5.010 4.350 -0.001 0.000 0.280 893 E C -0.778 175.833 176.600 0.019 0.000 1.079 893 E CA 0.618 57.067 56.400 0.082 0.000 0.840 893 E CB -0.116 29.689 29.700 0.174 0.000 1.309 893 E HN 2.208 nan 8.360 nan 0.000 0.447 900 L N 3.796 125.085 121.223 0.110 0.000 2.272 900 L HA 0.924 5.264 4.340 -0.001 0.000 0.284 900 L C 0.294 177.227 176.870 0.104 0.000 1.045 900 L CA -1.053 53.872 54.840 0.142 0.000 0.842 900 L CB 0.864 43.038 42.059 0.191 0.000 1.224 900 L HN 1.120 nan 8.230 nan 0.000 0.430 901 A N 6.763 129.638 122.820 0.091 0.000 2.276 901 A HA 0.716 5.036 4.320 -0.001 0.000 0.316 901 A C -0.403 177.230 177.584 0.081 0.000 1.229 901 A CA -0.538 51.546 52.037 0.079 0.000 0.851 901 A CB 0.300 19.337 19.000 0.062 0.000 1.165 901 A HN 0.845 nan 8.150 nan 0.000 0.513 902 I N -0.646 119.977 120.570 0.089 0.000 2.846 902 I HA 0.625 4.795 4.170 -0.001 0.000 0.307 902 I C -0.047 176.123 176.117 0.088 0.000 1.053 902 I CA -0.816 60.532 61.300 0.081 0.000 1.050 902 I CB 1.734 39.785 38.000 0.085 0.000 1.239 902 I HN 0.691 nan 8.210 nan 0.000 0.439 903 E N 2.517 122.754 120.200 0.062 0.000 2.413 903 E HA -0.002 4.348 4.350 -0.001 0.000 0.263 903 E C -1.494 175.177 176.600 0.119 0.000 1.015 903 E CA -0.171 56.272 56.400 0.072 0.000 0.916 903 E CB 0.557 30.269 29.700 0.019 0.000 0.947 903 E HN 0.581 nan 8.360 nan 0.000 0.440 904 Y N 2.582 122.885 120.300 0.006 0.000 2.319 904 Y HA 0.358 4.907 4.550 -0.000 0.000 0.328 904 Y C -0.407 175.494 175.900 0.002 0.000 1.133 904 Y CA -0.338 57.766 58.100 0.006 0.000 1.265 904 Y CB 1.003 39.459 38.460 -0.007 0.000 1.218 904 Y HN 0.500 nan 8.280 nan 0.000 0.508 905 A N 8.469 131.012 122.820 -0.460 0.000 2.287 905 A HA 0.449 4.769 4.320 -0.001 0.000 0.317 905 A C -2.144 175.085 177.584 -0.591 0.000 1.220 905 A CA -1.601 50.230 52.037 -0.343 0.000 0.835 905 A CB 0.647 19.523 19.000 -0.207 0.000 1.180 905 A HN 0.675 nan 8.150 nan 0.000 0.500 906 P HA -0.082 nan 4.420 nan 0.000 0.227 906 P C 0.580 177.667 177.300 -0.356 0.000 1.161 906 P CA 1.163 64.097 63.100 -0.278 0.000 0.788 906 P CB 0.117 31.671 31.700 -0.243 0.000 0.822 907 H N -0.856 118.150 119.070 -0.107 0.000 2.551 907 H HA 0.241 4.797 4.556 -0.001 0.000 0.266 907 H C 1.495 176.753 175.328 -0.116 0.000 0.964 907 H CA 1.078 57.071 56.048 -0.091 0.000 1.180 907 H CB 0.043 29.607 29.762 -0.331 0.000 1.408 907 H HN 0.173 nan 8.280 nan 0.000 0.563 908 G N 1.730 110.452 108.800 -0.130 0.000 2.568 908 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.222 908 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.222 908 G C -0.216 174.626 174.900 -0.097 0.000 1.321 908 G CA -0.311 44.713 45.100 -0.126 0.000 0.893 908 G HN 0.593 nan 8.290 nan 0.000 0.569 909 N N -0.124 118.543 118.700 -0.054 0.000 2.525 909 N HA 0.422 5.162 4.740 -0.001 0.000 0.271 909 N C 1.310 176.803 175.510 -0.028 0.000 1.194 909 N CA 0.099 53.151 53.050 0.003 0.000 0.964 909 N CB 1.270 39.779 38.487 0.036 0.000 1.126 909 N HN 1.068 nan 8.380 nan 0.000 0.452 910 L N 2.079 123.257 121.223 -0.076 0.000 2.083 910 L HA -0.015 4.324 4.340 -0.001 0.000 0.209 910 L C 1.678 178.526 176.870 -0.037 0.000 1.083 910 L CA 1.336 56.077 54.840 -0.166 0.000 0.752 910 L CB -0.980 40.924 42.059 -0.258 0.000 0.899 910 L HN 0.825 nan 8.230 nan 0.000 0.433 911 L N -0.226 121.002 121.223 0.009 0.000 1.970 911 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 911 L C 2.134 179.025 176.870 0.036 0.000 1.071 911 L CA 2.188 57.053 54.840 0.042 0.000 0.751 911 L CB -1.059 41.036 42.059 0.061 0.000 0.889 911 L HN 0.329 nan 8.230 nan 0.000 0.432 912 D N -1.183 119.237 120.400 0.033 0.000 2.178 912 D HA -0.230 4.410 4.640 -0.001 0.000 0.201 912 D C 2.051 178.370 176.300 0.032 0.000 0.980 912 D CA 1.351 55.365 54.000 0.022 0.000 0.842 912 D CB -0.218 40.592 40.800 0.017 0.000 0.948 912 D HN 0.403 nan 8.370 nan 0.000 0.472 913 F N 1.168 121.054 119.950 -0.107 0.000 2.146 913 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 913 F C 2.198 177.929 175.800 -0.116 0.000 1.096 913 F CA 0.842 58.761 58.000 -0.134 0.000 1.275 913 F CB -0.211 38.652 39.000 -0.229 0.000 1.008 913 F HN -0.142 nan 8.300 nan 0.000 0.480 914 L N -0.100 121.137 121.223 0.023 0.000 1.989 914 L HA -0.254 4.086 4.340 -0.001 0.000 0.211 914 L C 2.638 179.458 176.870 -0.082 0.000 1.071 914 L CA 1.712 56.539 54.840 -0.020 0.000 0.749 914 L CB -0.641 41.432 42.059 0.023 0.000 0.890 914 L HN 0.005 nan 8.230 nan 0.000 0.431 915 R N 0.097 120.554 120.500 -0.072 0.000 2.081 915 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 915 R C 2.635 178.847 176.300 -0.147 0.000 1.131 915 R CA 1.728 57.766 56.100 -0.104 0.000 0.960 915 R CB -0.461 29.800 30.300 -0.065 0.000 0.856 915 R HN 0.320 nan 8.270 nan 0.000 0.436 916 K N 0.731 121.038 120.400 -0.154 0.000 2.283 916 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 916 K C 1.763 178.237 176.600 -0.210 0.000 1.048 916 K CA 1.663 57.846 56.287 -0.173 0.000 0.948 916 K CB -0.693 31.703 32.500 -0.175 0.000 0.742 916 K HN 0.382 nan 8.250 nan 0.000 0.458 917 S N 0.219 115.773 115.700 -0.243 0.000 2.561 917 S HA -0.008 4.462 4.470 -0.001 0.000 0.225 917 S C 0.900 175.445 174.600 -0.092 0.000 0.977 917 S CA -0.233 57.846 58.200 -0.200 0.000 0.926 917 S CB -0.304 62.774 63.200 -0.203 0.000 0.769 917 S HN 0.563 nan 8.310 nan 0.000 0.533 918 R N 1.325 121.750 120.500 -0.125 0.000 2.878 918 R HA 0.205 4.544 4.340 -0.001 0.000 0.239 918 R C 1.015 177.309 176.300 -0.010 0.000 1.515 918 R CA -0.023 55.998 56.100 -0.131 0.000 1.210 918 R CB 0.344 30.320 30.300 -0.540 0.000 1.209 918 R HN 0.258 nan 8.270 nan 0.000 0.610 919 V N 3.785 123.753 119.914 0.091 0.000 2.719 919 V HA -0.157 3.962 4.120 -0.001 0.000 0.252 919 V C 1.707 177.875 176.094 0.123 0.000 1.065 919 V CA 1.298 63.644 62.300 0.078 0.000 1.086 919 V CB -0.099 31.783 31.823 0.099 0.000 0.700 919 V HN 0.644 nan 8.190 nan 0.000 0.467 920 L N 0.407 121.741 121.223 0.186 0.000 2.187 920 L HA -0.159 4.180 4.340 -0.001 0.000 0.213 920 L C 2.146 179.124 176.870 0.179 0.000 1.100 920 L CA 2.187 57.127 54.840 0.167 0.000 0.765 920 L CB -0.514 41.627 42.059 0.138 0.000 0.904 920 L HN 0.448 nan 8.230 nan 0.000 0.437 921 E N -2.104 118.198 120.200 0.169 0.000 2.251 921 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 921 E C 1.883 178.498 176.600 0.025 0.000 0.964 921 E CA 0.917 57.362 56.400 0.076 0.000 0.868 921 E CB 0.137 29.839 29.700 0.003 0.000 0.828 921 E HN 0.403 nan 8.360 nan 0.000 0.481 922 T N 0.286 114.844 114.554 0.007 0.000 2.812 922 T HA -0.091 4.259 4.350 -0.001 0.000 0.264 922 T C 0.457 175.157 174.700 -0.000 0.000 1.042 922 T CA 1.243 63.332 62.100 -0.018 0.000 1.140 922 T CB 0.093 68.930 68.868 -0.053 0.000 0.870 922 T HN -0.029 nan 8.240 nan 0.000 0.445 923 D N -0.421 119.998 120.400 0.032 0.000 2.934 923 D HA 0.250 4.889 4.640 -0.001 0.000 0.249 923 D C -2.391 173.972 176.300 0.106 0.000 1.293 923 D CA -1.608 52.425 54.000 0.055 0.000 0.812 923 D CB 0.979 41.794 40.800 0.024 0.000 1.439 923 D HN -0.058 nan 8.370 nan 0.000 0.555 924 P HA -0.134 nan 4.420 nan 0.000 0.217 924 P C 1.244 178.581 177.300 0.062 0.000 1.148 924 P CA 1.459 64.599 63.100 0.067 0.000 0.828 924 P CB 0.367 32.097 31.700 0.049 0.000 0.783 925 A N -1.009 121.856 122.820 0.075 0.000 1.865 925 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 925 A C 2.146 179.777 177.584 0.079 0.000 1.191 925 A CA 1.624 53.700 52.037 0.065 0.000 0.623 925 A CB -1.808 17.236 19.000 0.074 0.000 0.826 925 A HN 0.174 nan 8.150 nan 0.000 0.444 926 F N 0.773 120.714 119.950 -0.015 0.000 2.102 926 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 926 F C 2.581 178.363 175.800 -0.030 0.000 1.105 926 F CA 1.401 59.389 58.000 -0.019 0.000 1.239 926 F CB -0.396 38.595 39.000 -0.015 0.000 0.991 926 F HN 0.259 nan 8.300 nan 0.000 0.474 927 A N 0.628 123.534 122.820 0.144 0.000 1.883 927 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 927 A C 2.251 179.769 177.584 -0.110 0.000 1.186 927 A CA 2.129 54.175 52.037 0.016 0.000 0.624 927 A CB -1.263 17.763 19.000 0.043 0.000 0.822 927 A HN 0.497 nan 8.150 nan 0.000 0.444 928 I N -0.332 120.191 120.570 -0.077 0.000 2.179 928 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 928 I C 2.990 179.036 176.117 -0.118 0.000 1.088 928 I CA 1.125 62.373 61.300 -0.087 0.000 1.357 928 I CB -0.295 37.677 38.000 -0.047 0.000 1.051 928 I HN 0.354 nan 8.210 nan 0.000 0.409 929 A N 0.417 123.152 122.820 -0.143 0.000 1.908 929 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 929 A C 1.917 179.358 177.584 -0.238 0.000 1.181 929 A CA 1.904 53.837 52.037 -0.173 0.000 0.627 929 A CB -0.638 18.252 19.000 -0.183 0.000 0.818 929 A HN 0.493 nan 8.150 nan 0.000 0.445 930 N N -0.161 118.321 118.700 -0.362 0.000 2.322 930 N HA 0.063 4.802 4.740 -0.001 0.000 0.194 930 N C -0.295 175.080 175.510 -0.225 0.000 1.126 930 N CA 0.672 53.497 53.050 -0.375 0.000 0.845 930 N CB 0.249 38.324 38.487 -0.687 0.000 0.976 930 N HN 0.288 nan 8.380 nan 0.000 0.475 931 S N 0.315 115.909 115.700 -0.176 0.000 3.549 931 S HA -0.157 4.313 4.470 -0.001 0.000 0.366 931 S C 0.115 174.626 174.600 -0.148 0.000 1.012 931 S CA 0.908 59.028 58.200 -0.134 0.000 1.141 931 S CB -1.322 61.823 63.200 -0.091 0.000 0.910 931 S HN 0.464 nan 8.310 nan 0.000 0.471 932 T N -0.994 113.458 114.554 -0.171 0.000 2.893 932 T HA 0.718 5.068 4.350 -0.001 0.000 0.293 932 T C 0.742 175.307 174.700 -0.224 0.000 1.027 932 T CA 0.087 62.094 62.100 -0.154 0.000 0.988 932 T CB 1.665 70.499 68.868 -0.057 0.000 1.043 932 T HN 0.315 nan 8.240 nan 0.000 0.461 933 A N 2.622 125.254 122.820 -0.313 0.000 2.115 933 A HA 0.550 4.870 4.320 -0.001 0.000 0.211 933 A C 0.974 178.550 177.584 -0.012 0.000 1.169 933 A CA 0.220 52.004 52.037 -0.422 0.000 0.787 933 A CB 0.074 18.505 19.000 -0.949 0.000 0.858 933 A HN 0.699 nan 8.150 nan 0.000 0.474 934 S N -1.687 114.024 115.700 0.019 0.000 2.546 934 S HA 0.397 4.867 4.470 -0.001 0.000 0.274 934 S C 0.924 175.572 174.600 0.080 0.000 1.121 934 S CA 0.335 58.582 58.200 0.078 0.000 0.887 934 S CB 1.405 64.662 63.200 0.096 0.000 1.094 934 S HN 0.503 nan 8.310 nan 0.000 0.474 935 T N 2.033 116.619 114.554 0.053 0.000 2.995 935 T HA 0.206 4.555 4.350 -0.001 0.000 0.269 935 T C 0.831 175.577 174.700 0.077 0.000 1.091 935 T CA 0.563 62.695 62.100 0.054 0.000 1.128 935 T CB -0.559 68.281 68.868 -0.047 0.000 0.891 935 T HN 0.459 nan 8.240 nan 0.000 0.492 936 L N 2.651 123.922 121.223 0.079 0.000 2.399 936 L HA 0.470 4.810 4.340 -0.001 0.000 0.266 936 L C 0.714 177.649 176.870 0.109 0.000 1.114 936 L CA -0.904 54.015 54.840 0.132 0.000 0.804 936 L CB 1.098 43.268 42.059 0.184 0.000 1.146 936 L HN 0.257 nan 8.230 nan 0.000 0.451 937 S N -0.176 115.584 115.700 0.100 0.000 2.687 937 S HA 0.198 4.667 4.470 -0.001 0.000 0.283 937 S C 0.976 175.626 174.600 0.084 0.000 1.170 937 S CA -0.336 57.910 58.200 0.077 0.000 1.008 937 S CB 1.683 64.917 63.200 0.057 0.000 1.026 937 S HN 0.613 nan 8.310 nan 0.000 0.541 938 S N 0.622 116.372 115.700 0.083 0.000 2.381 938 S HA -0.221 4.249 4.470 -0.001 0.000 0.230 938 S C 1.982 176.648 174.600 0.111 0.000 1.052 938 S CA 1.839 60.100 58.200 0.102 0.000 1.068 938 S CB -0.664 62.596 63.200 0.101 0.000 0.918 938 S HN 0.733 nan 8.310 nan 0.000 0.448 939 Q N 0.402 120.263 119.800 0.103 0.000 2.050 939 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 939 Q C 2.370 178.449 176.000 0.132 0.000 0.980 939 Q CA 1.571 57.457 55.803 0.137 0.000 0.840 939 Q CB -0.571 28.237 28.738 0.118 0.000 0.898 939 Q HN 0.713 nan 8.270 nan 0.000 0.424 940 Q N 0.213 120.023 119.800 0.018 0.000 2.084 940 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 940 Q C 2.370 178.224 176.000 -0.244 0.000 0.978 940 Q CA 0.910 56.621 55.803 -0.153 0.000 0.844 940 Q CB -0.150 28.531 28.738 -0.094 0.000 0.898 940 Q HN 0.299 nan 8.270 nan 0.000 0.426 941 L N 0.290 121.520 121.223 0.011 0.000 1.990 941 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 941 L C 2.302 179.262 176.870 0.151 0.000 1.072 941 L CA 1.296 56.236 54.840 0.167 0.000 0.755 941 L CB -0.616 41.547 42.059 0.175 0.000 0.889 941 L HN 0.281 nan 8.230 nan 0.000 0.432 942 L N -1.697 119.589 121.223 0.105 0.000 2.201 942 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 942 L C 2.660 179.554 176.870 0.039 0.000 1.105 942 L CA 0.742 55.629 54.840 0.078 0.000 0.775 942 L CB -0.844 41.241 42.059 0.044 0.000 0.913 942 L HN 0.349 nan 8.230 nan 0.000 0.440 943 H N -0.154 118.885 119.070 -0.052 0.000 2.321 943 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 943 H C 2.370 177.704 175.328 0.009 0.000 1.087 943 H CA 2.053 58.057 56.048 -0.074 0.000 1.319 943 H CB -0.221 29.435 29.762 -0.177 0.000 1.379 943 H HN 0.319 nan 8.280 nan 0.000 0.501 944 F N 0.725 120.792 119.950 0.195 0.000 2.091 944 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 944 F C 2.954 178.829 175.800 0.124 0.000 1.103 944 F CA 0.592 58.666 58.000 0.125 0.000 1.228 944 F CB -0.230 38.824 39.000 0.090 0.000 0.984 944 F HN 0.163 nan 8.300 nan 0.000 0.477 945 A N 0.051 123.059 122.820 0.313 0.000 1.902 945 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 945 A C 2.316 180.087 177.584 0.311 0.000 1.181 945 A CA 1.763 53.970 52.037 0.283 0.000 0.623 945 A CB -1.152 17.979 19.000 0.218 0.000 0.818 945 A HN 0.348 nan 8.150 nan 0.000 0.443 946 A N -0.123 122.803 122.820 0.176 0.000 1.897 946 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 946 A C 1.749 179.409 177.584 0.126 0.000 1.181 946 A CA 1.683 53.782 52.037 0.104 0.000 0.620 946 A CB -0.544 18.441 19.000 -0.026 0.000 0.821 946 A HN 0.433 nan 8.150 nan 0.000 0.443 947 D N 0.087 120.580 120.400 0.155 0.000 2.106 947 D HA -0.151 4.489 4.640 -0.001 0.000 0.191 947 D C 2.026 178.428 176.300 0.170 0.000 0.997 947 D CA 1.710 55.810 54.000 0.167 0.000 0.834 947 D CB -0.665 40.255 40.800 0.200 0.000 0.956 947 D HN 0.183 nan 8.370 nan 0.000 0.448 948 V N 1.129 121.172 119.914 0.215 0.000 2.392 948 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 948 V C 2.424 178.608 176.094 0.149 0.000 1.059 948 V CA 1.864 64.293 62.300 0.215 0.000 1.051 948 V CB -0.768 31.240 31.823 0.309 0.000 0.658 948 V HN 0.222 nan 8.190 nan 0.000 0.455 949 A N -0.266 122.654 122.820 0.167 0.000 1.897 949 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 949 A C 2.404 179.972 177.584 -0.026 0.000 1.181 949 A CA 1.669 53.694 52.037 -0.020 0.000 0.620 949 A CB -0.494 18.490 19.000 -0.027 0.000 0.821 949 A HN 0.469 nan 8.150 nan 0.000 0.443 950 R N -0.459 120.066 120.500 0.043 0.000 2.082 950 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 950 R C 2.319 178.611 176.300 -0.013 0.000 1.136 950 R CA 1.799 57.933 56.100 0.056 0.000 0.935 950 R CB -0.897 29.486 30.300 0.139 0.000 0.842 950 R HN 0.437 nan 8.270 nan 0.000 0.430 951 G N 0.927 109.742 108.800 0.025 0.000 2.505 951 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.220 951 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.220 951 G C 1.361 176.206 174.900 -0.092 0.000 1.145 951 G CA 1.024 46.111 45.100 -0.022 0.000 0.761 951 G HN 0.239 nan 8.290 nan 0.000 0.571 952 M N 0.298 119.743 119.600 -0.258 0.000 2.419 952 M HA 0.077 4.557 4.480 -0.001 0.000 0.264 952 M C 1.929 177.960 176.300 -0.447 0.000 1.082 952 M CA 0.932 55.873 55.300 -0.600 0.000 1.119 952 M CB -0.520 31.126 32.600 -1.590 0.000 1.398 952 M HN 0.314 nan 8.290 nan 0.000 0.453 953 D N -0.344 119.951 120.400 -0.176 0.000 2.097 953 D HA -0.232 4.408 4.640 -0.001 0.000 0.197 953 D C 1.975 178.273 176.300 -0.004 0.000 0.984 953 D CA 1.237 55.248 54.000 0.019 0.000 0.826 953 D CB -0.172 40.666 40.800 0.063 0.000 0.973 953 D HN 0.309 nan 8.370 nan 0.000 0.460 954 Y N 0.838 121.019 120.300 -0.198 0.000 2.081 954 Y HA -0.220 4.329 4.550 -0.001 0.000 0.280 954 Y C 1.908 177.726 175.900 -0.136 0.000 1.163 954 Y CA 1.843 59.800 58.100 -0.238 0.000 1.135 954 Y CB -0.486 37.650 38.460 -0.539 0.000 0.970 954 Y HN 0.066 nan 8.280 nan 0.000 0.498 955 L N -0.208 120.894 121.223 -0.200 0.000 2.109 955 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 955 L C 2.761 179.622 176.870 -0.015 0.000 1.086 955 L CA 1.367 56.097 54.840 -0.184 0.000 0.760 955 L CB -0.897 41.189 42.059 0.044 0.000 0.910 955 L HN 0.359 nan 8.230 nan 0.000 0.437 956 S N -0.897 114.820 115.700 0.029 0.000 2.383 956 S HA -0.259 4.210 4.470 -0.001 0.000 0.229 956 S C 1.981 176.606 174.600 0.042 0.000 1.030 956 S CA 0.990 59.251 58.200 0.103 0.000 1.002 956 S CB -0.359 62.974 63.200 0.223 0.000 0.829 956 S HN 0.299 nan 8.310 nan 0.000 0.467 957 Q N 1.647 121.432 119.800 -0.025 0.000 2.096 957 Q HA 0.080 4.419 4.340 -0.001 0.000 0.204 957 Q C 1.721 177.673 176.000 -0.080 0.000 0.982 957 Q CA 1.346 57.117 55.803 -0.052 0.000 0.850 957 Q CB -0.313 28.376 28.738 -0.081 0.000 0.901 957 Q HN 0.508 nan 8.270 nan 0.000 0.422 958 K N 0.847 121.156 120.400 -0.151 0.000 2.611 958 K HA -0.017 4.302 4.320 -0.001 0.000 0.193 958 K C -0.225 176.367 176.600 -0.014 0.000 1.026 958 K CA 0.141 56.349 56.287 -0.131 0.000 1.063 958 K CB 0.316 32.665 32.500 -0.252 0.000 0.839 958 K HN 0.215 nan 8.250 nan 0.000 0.505 959 Q N -0.573 119.239 119.800 0.020 0.000 2.453 959 Q HA -0.225 4.115 4.340 -0.001 0.000 0.294 959 Q C -0.523 175.535 176.000 0.096 0.000 1.295 959 Q CA 0.859 56.691 55.803 0.049 0.000 0.853 959 Q CB -2.547 26.206 28.738 0.025 0.000 1.193 959 Q HN 0.357 nan 8.270 nan 0.000 0.461 960 F N 0.829 120.753 119.950 -0.044 0.000 2.420 960 F HA 0.571 5.097 4.527 -0.001 0.000 0.342 960 F C -0.121 175.687 175.800 0.014 0.000 1.113 960 F CA -1.200 56.778 58.000 -0.037 0.000 1.059 960 F CB 0.817 39.772 39.000 -0.074 0.000 1.128 960 F HN 0.004 nan 8.300 nan 0.000 0.475 961 I N 6.512 126.659 120.570 -0.706 0.000 2.404 961 I HA 0.151 4.320 4.170 -0.001 0.000 0.293 961 I C 0.898 176.506 176.117 -0.848 0.000 0.992 961 I CA -0.457 60.552 61.300 -0.485 0.000 1.149 961 I CB 1.136 39.016 38.000 -0.200 0.000 1.315 961 I HN 0.780 nan 8.210 nan 0.000 0.446 962 H N 6.671 125.466 119.070 -0.458 0.000 2.355 962 H HA 0.112 4.668 4.556 -0.001 0.000 0.303 962 H C 0.715 175.935 175.328 -0.181 0.000 1.061 962 H CA 1.612 57.485 56.048 -0.291 0.000 1.368 962 H CB 0.646 30.429 29.762 0.036 0.000 1.412 962 H HN 0.614 nan 8.280 nan 0.000 0.523 963 R N -0.962 119.615 120.500 0.128 0.000 3.590 963 R HA -0.175 4.165 4.340 -0.001 0.000 0.463 963 R C -0.402 176.000 176.300 0.169 0.000 0.657 963 R CA 1.384 57.515 56.100 0.052 0.000 1.512 963 R CB -1.400 28.733 30.300 -0.278 0.000 2.154 963 R HN 0.349 nan 8.270 nan 0.000 0.409 964 D N 0.400 121.005 120.400 0.342 0.000 3.078 964 D HA 0.238 4.878 4.640 -0.001 0.000 0.363 964 D C -0.728 175.590 176.300 0.031 0.000 1.391 964 D CA -0.183 53.937 54.000 0.199 0.000 0.754 964 D CB 0.318 41.207 40.800 0.147 0.000 1.238 964 D HN 0.104 nan 8.370 nan 0.000 0.500 965 L N 1.397 122.589 121.223 -0.052 0.000 2.418 965 L HA 0.592 4.932 4.340 -0.001 0.000 0.274 965 L C 0.245 177.073 176.870 -0.071 0.000 1.135 965 L CA 0.106 54.846 54.840 -0.167 0.000 0.870 965 L CB 0.753 42.824 42.059 0.020 0.000 1.154 965 L HN 0.295 nan 8.230 nan 0.000 0.462 966 A N 2.740 125.464 122.820 -0.160 0.000 2.597 966 A HA 0.614 4.933 4.320 -0.001 0.000 0.292 966 A C 0.299 177.839 177.584 -0.073 0.000 1.057 966 A CA 0.042 51.948 52.037 -0.217 0.000 0.674 966 A CB 0.750 19.216 19.000 -0.890 0.000 1.278 966 A HN 0.723 nan 8.150 nan 0.000 0.416 967 A N 0.980 123.834 122.820 0.057 0.000 1.948 967 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 967 A C 1.992 179.587 177.584 0.018 0.000 1.177 967 A CA 2.237 54.303 52.037 0.049 0.000 0.636 967 A CB -0.673 18.391 19.000 0.107 0.000 0.815 967 A HN 1.204 nan 8.150 nan 0.000 0.449 968 R N -0.933 119.563 120.500 -0.006 0.000 2.200 968 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 968 R C 0.518 176.930 176.300 0.187 0.000 1.127 968 R CA 1.685 57.815 56.100 0.051 0.000 0.989 968 R CB -0.478 29.814 30.300 -0.013 0.000 0.869 968 R HN 0.360 nan 8.270 nan 0.000 0.459 969 N N 0.381 119.112 118.700 0.052 0.000 2.235 969 N HA 0.155 4.895 4.740 -0.001 0.000 0.209 969 N C -0.724 174.726 175.510 -0.101 0.000 1.122 969 N CA 0.070 53.086 53.050 -0.057 0.000 0.845 969 N CB 0.528 38.945 38.487 -0.118 0.000 1.004 969 N HN 0.124 nan 8.380 nan 0.000 0.499 970 I N 1.413 121.984 120.570 0.001 0.000 2.377 970 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 970 I C 0.311 176.432 176.117 0.008 0.000 0.987 970 I CA -0.765 60.519 61.300 -0.027 0.000 1.185 970 I CB 1.462 39.432 38.000 -0.050 0.000 1.341 970 I HN -0.215 nan 8.210 nan 0.000 0.455 971 L N 5.674 126.894 121.223 -0.004 0.000 2.322 971 L HA 0.502 4.842 4.340 -0.001 0.000 0.279 971 L C -0.355 176.452 176.870 -0.106 0.000 1.036 971 L CA -0.885 53.948 54.840 -0.011 0.000 0.807 971 L CB 2.011 44.094 42.059 0.039 0.000 1.226 971 L HN 0.204 nan 8.230 nan 0.000 0.433 972 V N 2.885 122.684 119.914 -0.192 0.000 2.304 972 V HA 0.367 4.487 4.120 -0.001 0.000 0.269 972 V C 0.827 176.877 176.094 -0.073 0.000 1.036 972 V CA -0.411 61.736 62.300 -0.257 0.000 0.840 972 V CB 0.620 32.019 31.823 -0.706 0.000 1.036 972 V HN 0.915 nan 8.190 nan 0.000 0.466 973 G N 3.263 112.074 108.800 0.020 0.000 2.494 973 G HA2 0.247 4.207 3.960 -0.001 0.000 0.270 973 G HA3 0.247 4.207 3.960 -0.001 0.000 0.270 973 G C -0.021 174.999 174.900 0.200 0.000 1.423 973 G CA -0.520 44.622 45.100 0.070 0.000 1.055 973 G HN 0.555 nan 8.290 nan 0.000 0.536 974 E N 1.193 121.476 120.200 0.138 0.000 2.417 974 E HA -0.028 4.321 4.350 -0.001 0.000 0.261 974 E C -0.050 176.636 176.600 0.144 0.000 1.000 974 E CA 0.275 56.770 56.400 0.158 0.000 0.919 974 E CB 0.266 30.012 29.700 0.078 0.000 0.955 974 E HN 0.470 nan 8.360 nan 0.000 0.455 975 N N 3.470 122.265 118.700 0.157 0.000 2.815 975 N HA -0.234 4.506 4.740 -0.001 0.000 0.249 975 N C -0.617 174.954 175.510 0.102 0.000 1.114 975 N CA 0.662 53.735 53.050 0.038 0.000 0.717 975 N CB -1.411 37.072 38.487 -0.006 0.000 1.074 975 N HN 0.569 nan 8.380 nan 0.000 0.555 976 Y N -3.403 116.875 120.300 -0.037 0.000 3.825 976 Y HA -0.226 4.323 4.550 -0.001 0.000 0.221 976 Y C 0.255 176.218 175.900 0.105 0.000 1.195 976 Y CA 0.227 58.318 58.100 -0.014 0.000 1.699 976 Y CB -2.269 36.133 38.460 -0.095 0.000 1.531 976 Y HN 0.128 nan 8.280 nan 0.000 0.640 977 V N 0.533 120.575 119.914 0.214 0.000 2.408 977 V HA 0.583 4.703 4.120 -0.001 0.000 0.267 977 V C 0.915 177.107 176.094 0.165 0.000 1.047 977 V CA -0.565 61.836 62.300 0.169 0.000 0.937 977 V CB 1.127 33.004 31.823 0.089 0.000 0.999 977 V HN 0.442 nan 8.190 nan 0.000 0.472 978 A N 6.036 128.995 122.820 0.231 0.000 2.477 978 A HA 0.484 4.804 4.320 -0.001 0.000 0.246 978 A C 0.175 177.812 177.584 0.088 0.000 1.078 978 A CA -0.097 52.029 52.037 0.148 0.000 0.770 978 A CB 0.104 19.235 19.000 0.218 0.000 1.011 978 A HN 0.842 nan 8.150 nan 0.000 0.494 979 K N 2.101 122.523 120.400 0.037 0.000 2.345 979 K HA 0.526 4.846 4.320 -0.001 0.000 0.255 979 K C -0.879 175.730 176.600 0.015 0.000 0.934 979 K CA -0.236 56.070 56.287 0.033 0.000 0.801 979 K CB 2.072 34.580 32.500 0.014 0.000 1.137 979 K HN 0.680 nan 8.250 nan 0.000 0.424 980 I N 2.727 123.316 120.570 0.032 0.000 2.588 980 I HA 0.226 4.395 4.170 -0.001 0.000 0.283 980 I C 0.292 176.403 176.117 -0.009 0.000 1.119 980 I CA 0.243 61.556 61.300 0.022 0.000 1.419 980 I CB 1.022 39.062 38.000 0.067 0.000 1.394 980 I HN 0.716 nan 8.210 nan 0.000 0.562 981 A N 4.949 127.728 122.820 -0.069 0.000 2.504 981 A HA 0.713 5.032 4.320 -0.001 0.000 0.285 981 A C -1.441 176.026 177.584 -0.196 0.000 1.261 981 A CA -0.416 51.474 52.037 -0.247 0.000 0.741 981 A CB 1.901 20.543 19.000 -0.597 0.000 1.327 981 A HN 0.600 nan 8.150 nan 0.000 0.441 982 D N -0.286 119.867 120.400 -0.413 0.000 2.319 982 D HA 0.472 5.112 4.640 -0.001 0.000 0.237 982 D C -0.921 175.220 176.300 -0.266 0.000 1.353 982 D CA -0.115 53.729 54.000 -0.260 0.000 0.992 982 D CB 0.386 41.093 40.800 -0.155 0.000 1.368 982 D HN 0.265 nan 8.370 nan 0.000 0.564 983 F N 1.014 120.990 119.950 0.045 0.000 2.360 983 F HA 0.477 5.003 4.527 -0.000 0.000 0.194 983 F C 2.084 177.894 175.800 0.016 0.000 0.766 983 F CA -0.742 57.272 58.000 0.023 0.000 1.061 983 F CB -0.135 38.871 39.000 0.010 0.000 2.226 983 F HN 0.237 nan 8.300 nan 0.000 0.684 984 G N 0.489 109.447 108.800 0.263 0.000 2.380 984 G HA2 0.367 4.327 3.960 -0.001 0.000 0.242 984 G HA3 0.367 4.327 3.960 -0.001 0.000 0.242 984 G C -0.116 174.837 174.900 0.089 0.000 1.298 984 G CA -0.145 45.032 45.100 0.128 0.000 0.878 984 G HN 0.643 nan 8.290 nan 0.000 0.542 999 R N 0.541 121.067 120.500 0.042 0.000 2.522 999 R HA 0.285 4.624 4.340 -0.001 0.000 0.273 999 R C -0.459 175.883 176.300 0.071 0.000 1.133 999 R CA -0.812 55.321 56.100 0.056 0.000 0.969 999 R CB 1.698 32.032 30.300 0.057 0.000 1.235 999 R HN 0.223 nan 8.270 nan 0.000 0.433 1000 L N 4.631 125.907 121.223 0.088 0.000 2.455 1000 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 1000 L C -1.346 175.607 176.870 0.138 0.000 1.174 1000 L CA -1.220 53.687 54.840 0.112 0.000 0.869 1000 L CB 0.387 42.523 42.059 0.129 0.000 1.130 1000 L HN 0.367 nan 8.230 nan 0.000 0.474 1001 P HA 0.044 nan 4.420 nan 0.000 0.225 1001 P C 1.256 178.758 177.300 0.336 0.000 1.768 1001 P CA -0.120 63.127 63.100 0.246 0.000 0.943 1001 P CB 0.329 32.120 31.700 0.152 0.000 1.936 1002 V N 2.066 122.107 119.914 0.212 0.000 2.257 1002 V HA -0.335 3.784 4.120 -0.001 0.000 0.257 1002 V C 2.472 178.609 176.094 0.071 0.000 1.077 1002 V CA 2.241 64.588 62.300 0.079 0.000 1.063 1002 V CB -0.905 30.931 31.823 0.022 0.000 0.664 1002 V HN 0.361 nan 8.190 nan 0.000 0.450 1003 R N -1.606 118.995 120.500 0.169 0.000 2.341 1003 R HA -0.119 4.221 4.340 -0.001 0.000 0.213 1003 R C 1.687 177.935 176.300 -0.085 0.000 1.082 1003 R CA 1.171 57.262 56.100 -0.014 0.000 1.017 1003 R CB -0.132 30.052 30.300 -0.194 0.000 0.860 1003 R HN 0.633 nan 8.270 nan 0.000 0.473 1004 W N -0.665 120.732 121.300 0.160 0.000 3.008 1004 W HA 0.306 4.966 4.660 -0.001 0.000 0.355 1004 W C -0.078 176.576 176.519 0.224 0.000 1.095 1004 W CA -0.553 56.931 57.345 0.233 0.000 1.738 1004 W CB 0.309 29.888 29.460 0.198 0.000 1.091 1004 W HN 0.016 nan 8.180 nan 0.000 0.574 1005 M N 0.498 120.218 119.600 0.201 0.000 2.318 1005 M HA 0.424 4.903 4.480 -0.001 0.000 0.347 1005 M C 0.660 176.560 176.300 -0.667 0.000 1.175 1005 M CA -0.256 54.998 55.300 -0.076 0.000 1.075 1005 M CB 1.508 34.062 32.600 -0.077 0.000 1.614 1005 M HN -0.234 nan 8.290 nan 0.000 0.456 1006 A N 2.441 124.723 122.820 -0.897 0.000 2.466 1006 A HA 0.199 4.519 4.320 -0.001 0.000 0.238 1006 A C 0.893 177.868 177.584 -1.013 0.000 1.074 1006 A CA -0.242 50.913 52.037 -1.470 0.000 0.774 1006 A CB -0.064 18.552 19.000 -0.641 0.000 1.015 1006 A HN 0.889 nan 8.150 nan 0.000 0.498 1007 I N 0.932 120.891 120.570 -1.019 0.000 2.226 1007 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 1007 I C 2.302 178.230 176.117 -0.315 0.000 1.100 1007 I CA 1.875 62.858 61.300 -0.527 0.000 1.374 1007 I CB -0.870 36.938 38.000 -0.319 0.000 1.057 1007 I HN 0.806 nan 8.210 nan 0.000 0.413 1008 E N 1.493 121.541 120.200 -0.252 0.000 2.265 1008 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 1008 E C 1.765 178.257 176.600 -0.180 0.000 0.996 1008 E CA 1.675 58.026 56.400 -0.081 0.000 0.832 1008 E CB -0.484 29.177 29.700 -0.064 0.000 0.756 1008 E HN 0.573 nan 8.360 nan 0.000 0.491 1009 S N 0.942 116.424 115.700 -0.364 0.000 2.388 1009 S HA 0.096 4.565 4.470 -0.001 0.000 0.223 1009 S C 2.100 176.522 174.600 -0.297 0.000 1.034 1009 S CA 0.374 58.254 58.200 -0.533 0.000 0.963 1009 S CB -0.161 62.619 63.200 -0.700 0.000 0.827 1009 S HN 0.166 nan 8.310 nan 0.000 0.481 1010 L N 1.693 122.760 121.223 -0.261 0.000 2.017 1010 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 1010 L C 2.066 178.878 176.870 -0.097 0.000 1.073 1010 L CA 1.101 55.843 54.840 -0.162 0.000 0.745 1010 L CB -0.507 41.359 42.059 -0.322 0.000 0.894 1010 L HN 0.260 nan 8.230 nan 0.000 0.432 1011 N N -1.470 117.113 118.700 -0.194 0.000 2.305 1011 N HA -0.076 4.664 4.740 -0.001 0.000 0.179 1011 N C 1.067 176.196 175.510 -0.634 0.000 1.019 1011 N CA 1.157 53.972 53.050 -0.390 0.000 0.869 1011 N CB 0.069 38.277 38.487 -0.465 0.000 1.000 1011 N HN 0.330 nan 8.380 nan 0.000 0.431 1012 Y N -0.409 119.839 120.300 -0.087 0.000 2.527 1012 Y HA 0.315 4.864 4.550 -0.001 0.000 0.247 1012 Y C 0.362 176.211 175.900 -0.085 0.000 1.138 1012 Y CA -0.356 57.702 58.100 -0.071 0.000 1.228 1012 Y CB 0.304 38.724 38.460 -0.067 0.000 1.252 1012 Y HN -0.216 nan 8.280 nan 0.000 0.531 1013 S N 0.133 115.802 115.700 -0.053 0.000 3.641 1013 S HA -0.145 4.325 4.470 -0.001 0.000 0.346 1013 S C -0.065 174.406 174.600 -0.214 0.000 1.074 1013 S CA 0.356 58.486 58.200 -0.117 0.000 1.026 1013 S CB -2.023 61.249 63.200 0.120 0.000 0.908 1013 S HN 0.151 nan 8.310 nan 0.000 0.479 1014 V N 1.945 121.685 119.914 -0.290 0.000 2.432 1014 V HA 0.354 4.474 4.120 -0.001 0.000 0.271 1014 V C -0.105 175.726 176.094 -0.439 0.000 1.046 1014 V CA 0.077 62.251 62.300 -0.211 0.000 0.945 1014 V CB 0.305 32.074 31.823 -0.089 0.000 0.992 1014 V HN 0.449 nan 8.190 nan 0.000 0.471 1015 Y N 3.392 123.701 120.300 0.015 0.000 2.326 1015 Y HA 0.616 5.165 4.550 -0.001 0.000 0.331 1015 Y C 0.590 176.498 175.900 0.014 0.000 0.962 1015 Y CA -0.633 57.475 58.100 0.013 0.000 1.167 1015 Y CB 2.048 40.506 38.460 -0.002 0.000 1.148 1015 Y HN 0.741 nan 8.280 nan 0.000 0.463 1016 T N -2.833 111.810 114.554 0.148 0.000 2.804 1016 T HA 0.259 4.608 4.350 -0.001 0.000 0.290 1016 T C 0.839 175.626 174.700 0.146 0.000 1.099 1016 T CA -0.652 61.517 62.100 0.115 0.000 1.011 1016 T CB 1.381 70.299 68.868 0.082 0.000 1.291 1016 T HN 0.357 nan 8.240 nan 0.000 0.523 1017 T N 1.052 115.692 114.554 0.143 0.000 2.759 1017 T HA -0.108 4.242 4.350 -0.001 0.000 0.269 1017 T C 1.734 176.523 174.700 0.149 0.000 1.042 1017 T CA 2.031 64.254 62.100 0.207 0.000 1.140 1017 T CB -0.763 68.224 68.868 0.198 0.000 0.864 1017 T HN 0.695 nan 8.240 nan 0.000 0.455 1018 N N 0.478 119.234 118.700 0.094 0.000 2.364 1018 N HA -0.045 4.695 4.740 -0.001 0.000 0.183 1018 N C 1.920 177.516 175.510 0.143 0.000 1.022 1018 N CA 0.855 53.948 53.050 0.072 0.000 0.883 1018 N CB -0.004 38.522 38.487 0.064 0.000 0.965 1018 N HN 0.233 nan 8.380 nan 0.000 0.438 1019 S N 0.430 116.226 115.700 0.159 0.000 2.395 1019 S HA -0.054 4.415 4.470 -0.001 0.000 0.225 1019 S C 1.131 175.922 174.600 0.317 0.000 1.027 1019 S CA 0.691 59.004 58.200 0.188 0.000 0.965 1019 S CB -0.041 63.231 63.200 0.119 0.000 0.812 1019 S HN 0.276 nan 8.310 nan 0.000 0.482 1020 D N 1.579 122.179 120.400 0.335 0.000 2.104 1020 D HA -0.073 4.566 4.640 -0.001 0.000 0.194 1020 D C 2.057 178.681 176.300 0.539 0.000 0.994 1020 D CA 0.817 55.092 54.000 0.458 0.000 0.830 1020 D CB -0.596 40.523 40.800 0.532 0.000 0.959 1020 D HN 0.141 nan 8.370 nan 0.000 0.452 1021 V N 0.988 121.063 119.914 0.269 0.000 2.324 1021 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 1021 V C 2.165 178.437 176.094 0.298 0.000 1.060 1021 V CA 1.534 63.825 62.300 -0.015 0.000 1.042 1021 V CB -0.489 31.106 31.823 -0.380 0.000 0.650 1021 V HN 0.401 nan 8.190 nan 0.000 0.450 1022 W N 1.204 122.628 121.300 0.207 0.000 2.355 1022 W HA -0.194 4.465 4.660 -0.001 0.000 0.309 1022 W C 2.565 179.368 176.519 0.473 0.000 1.206 1022 W CA 2.135 59.698 57.345 0.363 0.000 1.284 1022 W CB -0.730 28.892 29.460 0.269 0.000 1.145 1022 W HN 0.346 nan 8.180 nan 0.000 0.502 1023 S N -0.048 116.130 115.700 0.798 0.000 2.383 1023 S HA -0.284 4.186 4.470 -0.001 0.000 0.229 1023 S C 1.544 176.507 174.600 0.605 0.000 1.030 1023 S CA 1.736 60.357 58.200 0.702 0.000 1.002 1023 S CB -1.145 62.385 63.200 0.550 0.000 0.829 1023 S HN 0.461 nan 8.310 nan 0.000 0.467 1024 Y N 2.470 123.033 120.300 0.439 0.000 2.181 1024 Y HA -0.071 4.478 4.550 -0.001 0.000 0.288 1024 Y C 2.403 178.470 175.900 0.278 0.000 1.146 1024 Y CA 1.229 59.548 58.100 0.365 0.000 1.164 1024 Y CB -0.931 37.800 38.460 0.452 0.000 0.982 1024 Y HN 0.223 nan 8.280 nan 0.000 0.515 1025 G N -0.132 108.874 108.800 0.344 0.000 2.476 1025 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.218 1025 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.218 1025 G C 1.643 176.750 174.900 0.346 0.000 1.164 1025 G CA 1.722 46.816 45.100 -0.010 0.000 0.768 1025 G HN 0.377 nan 8.290 nan 0.000 0.560 1026 V N 0.918 121.217 119.914 0.641 0.000 2.358 1026 V HA -0.098 4.021 4.120 -0.001 0.000 0.246 1026 V C 2.664 178.990 176.094 0.386 0.000 1.047 1026 V CA 1.505 64.067 62.300 0.437 0.000 1.035 1026 V CB -0.499 31.339 31.823 0.025 0.000 0.658 1026 V HN 0.415 nan 8.190 nan 0.000 0.452 1027 L N -0.338 121.092 121.223 0.346 0.000 2.013 1027 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 1027 L C 2.445 179.344 176.870 0.048 0.000 1.073 1027 L CA 1.981 56.944 54.840 0.205 0.000 0.753 1027 L CB -0.268 41.803 42.059 0.021 0.000 0.890 1027 L HN 0.367 nan 8.230 nan 0.000 0.432 1028 L N -0.756 120.381 121.223 -0.144 0.000 2.079 1028 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 1028 L C 2.055 178.991 176.870 0.110 0.000 1.081 1028 L CA 2.005 56.788 54.840 -0.096 0.000 0.752 1028 L CB -0.751 41.212 42.059 -0.159 0.000 0.896 1028 L HN 0.479 nan 8.230 nan 0.000 0.433 1029 W N 0.408 121.737 121.300 0.050 0.000 2.436 1029 W HA -0.103 4.557 4.660 -0.001 0.000 0.284 1029 W C 2.264 178.831 176.519 0.080 0.000 1.225 1029 W CA 1.375 58.780 57.345 0.100 0.000 1.271 1029 W CB 0.114 29.690 29.460 0.192 0.000 1.114 1029 W HN 0.192 nan 8.180 nan 0.000 0.559 1030 E N 0.309 120.738 120.200 0.381 0.000 2.077 1030 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 1030 E C 2.044 178.679 176.600 0.058 0.000 0.989 1030 E CA 1.866 58.415 56.400 0.250 0.000 0.800 1030 E CB -0.414 29.491 29.700 0.341 0.000 0.746 1030 E HN 0.379 nan 8.360 nan 0.000 0.452 1031 I N 0.497 121.105 120.570 0.064 0.000 2.163 1031 I HA -0.245 3.925 4.170 -0.001 0.000 0.240 1031 I C 2.383 178.511 176.117 0.018 0.000 1.081 1031 I CA 0.811 62.152 61.300 0.068 0.000 1.353 1031 I CB -0.286 37.781 38.000 0.113 0.000 1.054 1031 I HN -0.015 nan 8.210 nan 0.000 0.407 1032 V N 0.934 120.817 119.914 -0.050 0.000 2.407 1032 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 1032 V C 2.314 178.290 176.094 -0.197 0.000 1.055 1032 V CA 2.219 64.459 62.300 -0.100 0.000 1.049 1032 V CB -0.685 31.062 31.823 -0.126 0.000 0.662 1032 V HN 0.609 nan 8.190 nan 0.000 0.455 1033 S N -0.572 114.889 115.700 -0.399 0.000 2.631 1033 S HA 0.100 4.569 4.470 -0.001 0.000 0.217 1033 S C 0.775 175.281 174.600 -0.156 0.000 0.958 1033 S CA -0.314 57.608 58.200 -0.464 0.000 0.920 1033 S CB -0.027 62.499 63.200 -1.122 0.000 0.776 1033 S HN 0.224 nan 8.310 nan 0.000 0.517 1034 L N 0.811 122.005 121.223 -0.048 0.000 3.634 1034 L HA -0.159 4.180 4.340 -0.001 0.000 0.423 1034 L C 1.164 178.031 176.870 -0.005 0.000 1.253 1034 L CA 0.920 55.772 54.840 0.020 0.000 0.885 1034 L CB -2.718 39.399 42.059 0.098 0.000 1.789 1034 L HN 0.917 nan 8.230 nan 0.000 0.904 1035 G N -1.581 107.227 108.800 0.014 0.000 2.149 1035 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.235 1035 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.235 1035 G C 0.771 175.732 174.900 0.102 0.000 1.018 1035 G CA 0.396 45.537 45.100 0.068 0.000 0.728 1035 G HN 1.289 nan 8.290 nan 0.000 0.508 1036 G N -0.389 108.461 108.800 0.082 0.000 2.544 1036 G HA2 0.521 4.481 3.960 -0.001 0.000 0.242 1036 G HA3 0.521 4.481 3.960 -0.001 0.000 0.242 1036 G C 0.371 175.496 174.900 0.374 0.000 1.247 1036 G CA 0.625 45.832 45.100 0.179 0.000 0.840 1036 G HN 0.671 nan 8.290 nan 0.000 0.578 1037 T N 3.746 118.479 114.554 0.299 0.000 2.761 1037 T HA 0.352 4.701 4.350 -0.001 0.000 0.296 1037 T C -2.206 172.557 174.700 0.105 0.000 0.934 1037 T CA -0.716 61.528 62.100 0.239 0.000 1.091 1037 T CB 1.350 70.326 68.868 0.180 0.000 0.896 1037 T HN 0.266 nan 8.240 nan 0.000 0.515 1038 P HA 0.090 nan 4.420 nan 0.000 0.264 1038 P C -0.515 176.470 177.300 -0.525 0.000 1.193 1038 P CA -0.044 62.550 63.100 -0.845 0.000 0.763 1038 P CB -0.181 30.854 31.700 -1.109 0.000 0.810 1039 Y N -0.946 119.089 120.300 -0.441 0.000 3.380 1039 Y HA -0.224 4.326 4.550 -0.001 0.000 0.211 1039 Y C 0.922 176.762 175.900 -0.100 0.000 1.394 1039 Y CA -0.332 57.632 58.100 -0.227 0.000 1.479 1039 Y CB -2.452 35.872 38.460 -0.227 0.000 1.483 1039 Y HN 0.401 nan 8.280 nan 0.000 0.566 1040 C N 1.646 120.972 119.300 0.042 0.000 2.642 1040 C HA 0.444 4.904 4.460 -0.001 0.000 0.420 1040 C C 1.695 176.727 174.990 0.070 0.000 1.349 1040 C CA 1.246 60.311 59.018 0.078 0.000 1.821 1040 C CB -0.441 27.363 27.740 0.106 0.000 2.637 1040 C HN 1.770 nan 8.230 nan 0.000 0.605 1041 G N 5.441 114.276 108.800 0.057 0.000 2.256 1041 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.272 1041 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.272 1041 G C -0.486 174.427 174.900 0.022 0.000 1.076 1041 G CA 0.563 45.687 45.100 0.039 0.000 0.882 1041 G HN 0.899 nan 8.290 nan 0.000 0.497 1042 M N 0.820 120.434 119.600 0.022 0.000 2.322 1042 M HA 0.417 4.897 4.480 -0.001 0.000 0.285 1042 M C 0.547 176.841 176.300 -0.012 0.000 1.119 1042 M CA -0.282 55.010 55.300 -0.012 0.000 0.953 1042 M CB 1.841 34.430 32.600 -0.018 0.000 1.701 1042 M HN 0.492 nan 8.290 nan 0.000 0.479 1043 T N -0.609 113.929 114.554 -0.027 0.000 2.860 1043 T HA 0.172 4.522 4.350 -0.001 0.000 0.299 1043 T C 1.075 175.760 174.700 -0.026 0.000 1.045 1043 T CA -0.755 61.337 62.100 -0.012 0.000 1.071 1043 T CB 0.835 69.697 68.868 -0.010 0.000 0.985 1043 T HN 0.854 nan 8.240 nan 0.000 0.537 1044 C N 1.358 120.665 119.300 0.012 0.000 2.422 1044 C HA 0.092 4.552 4.460 -0.001 0.000 0.279 1044 C C 3.257 178.320 174.990 0.123 0.000 1.305 1044 C CA 0.698 59.734 59.018 0.030 0.000 1.757 1044 C CB -1.958 25.839 27.740 0.095 0.000 1.962 1044 C HN 1.049 nan 8.230 nan 0.000 0.499 1045 A N 0.553 123.443 122.820 0.117 0.000 1.908 1045 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 1045 A C 2.066 179.698 177.584 0.080 0.000 1.181 1045 A CA 1.970 54.083 52.037 0.127 0.000 0.627 1045 A CB -0.689 18.314 19.000 0.005 0.000 0.818 1045 A HN 0.671 nan 8.150 nan 0.000 0.445 1046 E N -0.494 119.696 120.200 -0.018 0.000 2.267 1046 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 1046 E C 1.791 178.300 176.600 -0.150 0.000 0.998 1046 E CA 0.790 57.137 56.400 -0.087 0.000 0.830 1046 E CB -0.202 29.426 29.700 -0.121 0.000 0.751 1046 E HN 0.669 nan 8.360 nan 0.000 0.491 1047 L N -0.665 120.447 121.223 -0.184 0.000 2.072 1047 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 1047 L C 1.946 178.665 176.870 -0.252 0.000 1.079 1047 L CA 0.948 55.590 54.840 -0.330 0.000 0.752 1047 L CB -0.367 41.387 42.059 -0.508 0.000 0.906 1047 L HN 0.229 nan 8.230 nan 0.000 0.436 1048 Y N 0.053 120.251 120.300 -0.169 0.000 2.256 1048 Y HA -0.307 4.243 4.550 -0.001 0.000 0.288 1048 Y C 2.680 178.512 175.900 -0.114 0.000 1.155 1048 Y CA 1.742 59.761 58.100 -0.136 0.000 1.203 1048 Y CB -0.198 38.191 38.460 -0.118 0.000 0.980 1048 Y HN 0.269 nan 8.280 nan 0.000 0.530 1049 E N 0.373 120.597 120.200 0.039 0.000 2.046 1049 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 1049 E C 1.727 178.304 176.600 -0.038 0.000 0.982 1049 E CA 1.158 57.551 56.400 -0.010 0.000 0.800 1049 E CB 0.058 29.737 29.700 -0.036 0.000 0.756 1049 E HN 0.406 nan 8.360 nan 0.000 0.449 1050 K N -0.047 120.302 120.400 -0.085 0.000 2.242 1050 K HA 0.102 4.422 4.320 -0.001 0.000 0.200 1050 K C 2.227 178.842 176.600 0.025 0.000 1.050 1050 K CA 0.052 56.298 56.287 -0.069 0.000 0.981 1050 K CB 0.194 32.557 32.500 -0.229 0.000 0.795 1050 K HN 0.112 nan 8.250 nan 0.000 0.477 1051 L N 1.257 122.470 121.223 -0.016 0.000 1.989 1051 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 1051 L C -0.800 176.109 176.870 0.064 0.000 1.071 1051 L CA 1.641 56.505 54.840 0.039 0.000 0.749 1051 L CB -1.262 40.768 42.059 -0.049 0.000 0.890 1051 L HN 0.071 nan 8.230 nan 0.000 0.431 1052 P HA -0.152 nan 4.420 nan 0.000 0.225 1052 P C 1.098 178.428 177.300 0.050 0.000 1.148 1052 P CA 1.044 64.165 63.100 0.036 0.000 0.779 1052 P CB -0.023 31.687 31.700 0.017 0.000 0.780 1053 Q N -1.381 118.452 119.800 0.054 0.000 2.444 1053 Q HA 0.159 4.498 4.340 -0.001 0.000 0.206 1053 Q C 1.042 177.093 176.000 0.086 0.000 0.948 1053 Q CA 0.642 56.482 55.803 0.061 0.000 0.946 1053 Q CB -0.248 28.520 28.738 0.050 0.000 1.027 1053 Q HN 0.240 nan 8.270 nan 0.000 0.513 1054 G N 1.036 109.897 108.800 0.102 0.000 2.132 1054 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.234 1054 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.234 1054 G C -0.425 174.545 174.900 0.116 0.000 0.989 1054 G CA -0.091 45.068 45.100 0.098 0.000 0.676 1054 G HN 0.455 nan 8.290 nan 0.000 0.522 1055 Y N 1.958 122.273 120.300 0.025 0.000 2.309 1055 Y HA 0.709 5.259 4.550 -0.001 0.000 0.327 1055 Y C 0.599 176.510 175.900 0.018 0.000 1.172 1055 Y CA -0.551 57.562 58.100 0.021 0.000 1.280 1055 Y CB 0.615 39.073 38.460 -0.003 0.000 1.234 1055 Y HN 0.226 nan 8.280 nan 0.000 0.512 1056 R N 4.739 124.790 120.500 -0.748 0.000 2.855 1056 R HA 0.397 4.736 4.340 -0.001 0.000 0.266 1056 R C -1.388 174.476 176.300 -0.726 0.000 1.034 1056 R CA -1.320 54.468 56.100 -0.519 0.000 0.944 1056 R CB 1.280 31.459 30.300 -0.201 0.000 1.219 1056 R HN 0.797 nan 8.270 nan 0.000 0.474 1057 L N 2.257 123.152 121.223 -0.546 0.000 2.525 1057 L HA 0.077 4.417 4.340 -0.001 0.000 0.278 1057 L C 1.409 178.263 176.870 -0.026 0.000 1.218 1057 L CA 0.350 54.900 54.840 -0.484 0.000 0.878 1057 L CB 0.111 41.569 42.059 -1.002 0.000 1.127 1057 L HN 0.737 nan 8.230 nan 0.000 0.492 1058 E N 4.329 124.527 120.200 -0.005 0.000 2.408 1058 E HA 0.083 4.433 4.350 -0.001 0.000 0.259 1058 E C 0.117 176.691 176.600 -0.042 0.000 1.110 1058 E CA -0.599 55.823 56.400 0.036 0.000 0.929 1058 E CB 0.384 30.093 29.700 0.016 0.000 0.971 1058 E HN 0.568 nan 8.360 nan 0.000 0.438 1059 K N 2.106 122.135 120.400 -0.619 0.000 2.436 1059 K HA 0.111 4.431 4.320 -0.001 0.000 0.282 1059 K C -2.196 174.225 176.600 -0.298 0.000 1.044 1059 K CA -1.083 54.603 56.287 -1.001 0.000 1.028 1059 K CB -0.006 31.836 32.500 -1.096 0.000 0.919 1059 K HN 0.292 nan 8.250 nan 0.000 0.474 1060 P HA -0.005 nan 4.420 nan 0.000 0.271 1060 P C 0.462 177.712 177.300 -0.083 0.000 1.216 1060 P CA -0.130 62.925 63.100 -0.076 0.000 0.776 1060 P CB 0.640 32.255 31.700 -0.142 0.000 0.881 1061 L N 1.686 122.877 121.223 -0.052 0.000 2.127 1061 L HA -0.170 4.169 4.340 -0.001 0.000 0.211 1061 L C 1.698 178.573 176.870 0.008 0.000 1.089 1061 L CA 1.358 56.183 54.840 -0.025 0.000 0.757 1061 L CB -0.679 41.384 42.059 0.006 0.000 0.899 1061 L HN 0.522 nan 8.230 nan 0.000 0.434 1062 N N -0.932 117.786 118.700 0.030 0.000 2.322 1062 N HA -0.021 4.719 4.740 -0.001 0.000 0.216 1062 N C -0.335 175.201 175.510 0.043 0.000 1.144 1062 N CA -0.197 52.897 53.050 0.074 0.000 0.830 1062 N CB -0.056 38.508 38.487 0.128 0.000 1.034 1062 N HN 0.158 nan 8.380 nan 0.000 0.484 1063 C N 0.779 120.089 119.300 0.017 0.000 2.408 1063 C HA 0.351 4.811 4.460 -0.001 0.000 0.321 1063 C C 0.009 175.032 174.990 0.054 0.000 1.245 1063 C CA -1.063 57.978 59.018 0.038 0.000 1.523 1063 C CB 0.717 28.470 27.740 0.023 0.000 2.178 1063 C HN 0.420 nan 8.230 nan 0.000 0.488 1064 D N 3.152 123.613 120.400 0.103 0.000 2.399 1064 D HA -0.011 4.629 4.640 -0.001 0.000 0.241 1064 D C 0.684 177.070 176.300 0.144 0.000 1.133 1064 D CA 0.386 54.460 54.000 0.123 0.000 0.890 1064 D CB 1.046 41.977 40.800 0.219 0.000 1.201 1064 D HN 0.641 nan 8.370 nan 0.000 0.432 1065 D N 2.348 122.820 120.400 0.120 0.000 2.133 1065 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 1065 D C 1.601 177.991 176.300 0.150 0.000 0.997 1065 D CA 1.303 55.383 54.000 0.135 0.000 0.840 1065 D CB 0.155 41.012 40.800 0.095 0.000 0.947 1065 D HN 0.577 nan 8.370 nan 0.000 0.452 1066 E N -0.127 120.156 120.200 0.137 0.000 2.106 1066 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 1066 E C 2.277 178.899 176.600 0.036 0.000 0.984 1066 E CA 0.415 56.862 56.400 0.078 0.000 0.806 1066 E CB 0.226 29.978 29.700 0.087 0.000 0.750 1066 E HN 0.119 nan 8.360 nan 0.000 0.458 1067 V N 0.789 120.752 119.914 0.082 0.000 2.307 1067 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 1067 V C 2.068 178.195 176.094 0.055 0.000 1.045 1067 V CA 1.767 64.096 62.300 0.049 0.000 1.024 1067 V CB -0.627 31.252 31.823 0.092 0.000 0.651 1067 V HN 0.278 nan 8.190 nan 0.000 0.449 1068 Y N 1.528 121.814 120.300 -0.022 0.000 2.114 1068 Y HA -0.313 4.237 4.550 -0.001 0.000 0.282 1068 Y C 2.349 178.186 175.900 -0.105 0.000 1.165 1068 Y CA 2.094 60.169 58.100 -0.041 0.000 1.148 1068 Y CB -0.658 37.806 38.460 0.008 0.000 0.972 1068 Y HN 0.408 nan 8.280 nan 0.000 0.504 1069 D N -0.563 119.782 120.400 -0.093 0.000 2.149 1069 D HA -0.197 4.443 4.640 -0.001 0.000 0.198 1069 D C 2.103 178.243 176.300 -0.266 0.000 0.990 1069 D CA 1.146 55.028 54.000 -0.197 0.000 0.839 1069 D CB -0.325 40.431 40.800 -0.073 0.000 0.948 1069 D HN 0.351 nan 8.370 nan 0.000 0.460 1070 L N -0.159 120.935 121.223 -0.215 0.000 2.056 1070 L HA -0.039 4.300 4.340 -0.001 0.000 0.207 1070 L C 2.210 178.840 176.870 -0.401 0.000 1.078 1070 L CA 1.438 56.138 54.840 -0.233 0.000 0.749 1070 L CB -0.404 41.574 42.059 -0.135 0.000 0.901 1070 L HN 0.146 nan 8.230 nan 0.000 0.433 1071 M N -1.329 117.958 119.600 -0.521 0.000 2.108 1071 M HA -0.216 4.263 4.480 -0.001 0.000 0.261 1071 M C 2.187 177.632 176.300 -1.426 0.000 1.066 1071 M CA 1.514 56.194 55.300 -1.033 0.000 1.107 1071 M CB -0.353 31.694 32.600 -0.922 0.000 1.356 1071 M HN 0.123 nan 8.290 nan 0.000 0.406 1072 R N 0.196 120.127 120.500 -0.948 0.000 2.115 1072 R HA -0.063 4.277 4.340 -0.001 0.000 0.226 1072 R C 1.962 177.991 176.300 -0.452 0.000 1.100 1072 R CA 1.148 56.858 56.100 -0.651 0.000 0.980 1072 R CB -0.738 29.230 30.300 -0.554 0.000 0.875 1072 R HN 0.593 nan 8.270 nan 0.000 0.445 1073 Q N -0.271 119.278 119.800 -0.418 0.000 2.084 1073 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 1073 Q C 2.268 178.094 176.000 -0.290 0.000 0.978 1073 Q CA 1.610 57.242 55.803 -0.285 0.000 0.844 1073 Q CB -0.206 28.390 28.738 -0.237 0.000 0.898 1073 Q HN 0.289 nan 8.270 nan 0.000 0.426 1074 C N -0.646 118.393 119.300 -0.435 0.000 2.410 1074 C HA -0.140 4.319 4.460 -0.001 0.000 0.281 1074 C C 1.344 176.174 174.990 -0.266 0.000 1.318 1074 C CA 0.297 59.084 59.018 -0.384 0.000 1.776 1074 C CB -0.842 26.582 27.740 -0.526 0.000 1.942 1074 C HN 0.631 nan 8.230 nan 0.000 0.508 1075 W N 0.748 121.761 121.300 -0.478 0.000 3.123 1075 W HA 0.323 4.983 4.660 -0.001 0.000 0.383 1075 W C 0.847 177.115 176.519 -0.418 0.000 1.102 1075 W CA -0.915 55.876 57.345 -0.923 0.000 1.865 1075 W CB -0.862 27.921 29.460 -1.129 0.000 1.111 1075 W HN 0.286 nan 8.180 nan 0.000 0.621 1076 R N 1.294 121.803 120.500 0.015 0.000 2.623 1076 R HA -0.026 4.313 4.340 -0.001 0.000 0.271 1076 R C 1.499 177.901 176.300 0.170 0.000 1.043 1076 R CA 0.188 56.316 56.100 0.045 0.000 1.083 1076 R CB 0.936 31.211 30.300 -0.042 0.000 0.974 1076 R HN 0.160 nan 8.270 nan 0.000 0.436 1077 E N 2.621 122.897 120.200 0.126 0.000 2.106 1077 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 1077 E C -0.331 176.268 176.600 -0.001 0.000 0.984 1077 E CA 1.125 57.602 56.400 0.129 0.000 0.806 1077 E CB 0.284 30.034 29.700 0.082 0.000 0.750 1077 E HN 0.311 nan 8.360 nan 0.000 0.458 1078 K N 1.503 121.814 120.400 -0.148 0.000 2.278 1078 K HA 0.071 4.390 4.320 -0.001 0.000 0.289 1078 K C -2.087 174.219 176.600 -0.491 0.000 1.080 1078 K CA -1.450 54.557 56.287 -0.466 0.000 0.934 1078 K CB 1.104 33.166 32.500 -0.730 0.000 1.093 1078 K HN 0.071 nan 8.250 nan 0.000 0.459 1079 P HA -0.184 nan 4.420 nan 0.000 0.219 1079 P C 0.484 177.738 177.300 -0.077 0.000 1.146 1079 P CA 1.201 64.252 63.100 -0.083 0.000 0.808 1079 P CB -0.042 31.675 31.700 0.028 0.000 0.779 1080 Y N -1.777 118.533 120.300 0.017 0.000 2.529 1080 Y HA 0.253 4.802 4.550 -0.001 0.000 0.290 1080 Y C 1.517 177.414 175.900 -0.004 0.000 1.177 1080 Y CA 0.026 58.126 58.100 0.001 0.000 1.305 1080 Y CB -1.273 37.185 38.460 -0.003 0.000 1.047 1080 Y HN -0.011 nan 8.280 nan 0.000 0.522 1081 E N 0.764 120.830 120.200 -0.223 0.000 2.472 1081 E HA 0.118 4.467 4.350 -0.001 0.000 0.196 1081 E C 0.283 176.830 176.600 -0.088 0.000 1.033 1081 E CA -0.206 56.122 56.400 -0.121 0.000 0.886 1081 E CB 0.299 29.887 29.700 -0.186 0.000 0.944 1081 E HN 0.445 nan 8.360 nan 0.000 0.492 1082 R N 2.205 122.654 120.500 -0.085 0.000 2.539 1082 R HA 0.160 4.500 4.340 -0.001 0.000 0.275 1082 R C -2.185 174.052 176.300 -0.104 0.000 1.077 1082 R CA -1.436 54.611 56.100 -0.088 0.000 1.097 1082 R CB -0.003 30.265 30.300 -0.054 0.000 1.018 1082 R HN -0.012 nan 8.270 nan 0.000 0.483 1083 P HA 0.030 nan 4.420 nan 0.000 0.274 1083 P C -0.728 176.438 177.300 -0.224 0.000 1.237 1083 P CA -0.426 62.580 63.100 -0.157 0.000 0.793 1083 P CB 1.036 32.634 31.700 -0.169 0.000 0.977 1084 S N 0.462 116.058 115.700 -0.174 0.000 2.617 1084 S HA 0.224 4.693 4.470 -0.001 0.000 0.269 1084 S C 1.092 175.554 174.600 -0.230 0.000 1.292 1084 S CA -0.457 57.627 58.200 -0.193 0.000 1.010 1084 S CB -0.031 63.133 63.200 -0.060 0.000 0.944 1084 S HN 0.233 nan 8.310 nan 0.000 0.536 1085 F N 1.046 120.944 119.950 -0.087 0.000 2.154 1085 F HA -0.099 4.428 4.527 -0.001 0.000 0.301 1085 F C 2.740 178.472 175.800 -0.114 0.000 1.087 1085 F CA 1.454 59.367 58.000 -0.145 0.000 1.274 1085 F CB -1.138 37.789 39.000 -0.120 0.000 1.009 1085 F HN 0.778 nan 8.300 nan 0.000 0.485 1086 A N -0.501 122.378 122.820 0.099 0.000 1.972 1086 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 1086 A C 2.145 179.730 177.584 0.001 0.000 1.169 1086 A CA 1.669 53.734 52.037 0.046 0.000 0.635 1086 A CB -0.678 18.346 19.000 0.040 0.000 0.810 1086 A HN 0.486 nan 8.150 nan 0.000 0.446 1087 Q N -0.750 119.032 119.800 -0.031 0.000 2.123 1087 Q HA 0.009 4.349 4.340 -0.001 0.000 0.199 1087 Q C 1.959 177.919 176.000 -0.067 0.000 0.966 1087 Q CA 1.187 56.959 55.803 -0.052 0.000 0.845 1087 Q CB -0.221 28.476 28.738 -0.068 0.000 0.907 1087 Q HN 0.734 nan 8.270 nan 0.000 0.439 1088 I N 0.386 120.901 120.570 -0.092 0.000 2.252 1088 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 1088 I C 2.199 178.283 176.117 -0.055 0.000 1.102 1088 I CA 0.549 61.788 61.300 -0.101 0.000 1.385 1088 I CB -0.185 37.699 38.000 -0.193 0.000 1.064 1088 I HN 0.215 nan 8.210 nan 0.000 0.414 1089 L N 0.591 121.796 121.223 -0.031 0.000 1.989 1089 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 1089 L C 2.470 179.324 176.870 -0.025 0.000 1.071 1089 L CA 1.868 56.702 54.840 -0.010 0.000 0.749 1089 L CB -0.680 41.388 42.059 0.014 0.000 0.890 1089 L HN -0.010 nan 8.230 nan 0.000 0.431 1090 V N -0.894 119.004 119.914 -0.026 0.000 2.282 1090 V HA -0.335 3.784 4.120 -0.001 0.000 0.249 1090 V C 2.817 178.881 176.094 -0.050 0.000 1.057 1090 V CA 2.032 64.313 62.300 -0.031 0.000 1.032 1090 V CB -0.927 30.880 31.823 -0.026 0.000 0.645 1090 V HN 0.685 nan 8.190 nan 0.000 0.447 1091 S N -0.748 114.916 115.700 -0.060 0.000 2.368 1091 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 1091 S C 1.909 176.440 174.600 -0.115 0.000 1.030 1091 S CA 1.697 59.847 58.200 -0.083 0.000 0.999 1091 S CB -0.302 62.847 63.200 -0.085 0.000 0.844 1091 S HN 0.507 nan 8.310 nan 0.000 0.459 1092 L N 1.308 122.476 121.223 -0.093 0.000 2.156 1092 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 1092 L C 2.339 179.134 176.870 -0.124 0.000 1.095 1092 L CA 0.772 55.547 54.840 -0.109 0.000 0.770 1092 L CB -0.506 41.530 42.059 -0.039 0.000 0.914 1092 L HN 0.290 nan 8.230 nan 0.000 0.439 1093 N N 0.093 118.736 118.700 -0.095 0.000 2.188 1093 N HA -0.186 4.553 4.740 -0.001 0.000 0.184 1093 N C 1.861 177.327 175.510 -0.073 0.000 1.018 1093 N CA 0.935 53.932 53.050 -0.088 0.000 0.858 1093 N CB -0.239 38.213 38.487 -0.058 0.000 0.989 1093 N HN 0.288 nan 8.380 nan 0.000 0.426 1094 R N 0.674 121.130 120.500 -0.074 0.000 2.081 1094 R HA 0.013 4.353 4.340 -0.001 0.000 0.235 1094 R C 1.973 178.229 176.300 -0.072 0.000 1.131 1094 R CA 1.058 57.125 56.100 -0.056 0.000 0.960 1094 R CB -0.114 30.154 30.300 -0.054 0.000 0.856 1094 R HN 0.174 nan 8.270 nan 0.000 0.436 1095 M N 0.488 119.969 119.600 -0.198 0.000 2.229 1095 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 1095 M C 2.230 178.485 176.300 -0.075 0.000 1.063 1095 M CA 1.379 56.441 55.300 -0.396 0.000 1.114 1095 M CB -0.124 31.989 32.600 -0.812 0.000 1.387 1095 M HN 0.212 nan 8.290 nan 0.000 0.420 1096 L N -0.402 120.781 121.223 -0.066 0.000 2.072 1096 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 1096 L C 2.439 179.338 176.870 0.049 0.000 1.079 1096 L CA 1.038 55.876 54.840 -0.002 0.000 0.752 1096 L CB -0.456 41.539 42.059 -0.105 0.000 0.906 1096 L HN 0.244 nan 8.230 nan 0.000 0.436 1097 E N -0.049 120.167 120.200 0.027 0.000 2.427 1097 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 1097 E C 0.637 177.276 176.600 0.066 0.000 1.028 1097 E CA 0.156 56.580 56.400 0.041 0.000 0.864 1097 E CB 0.193 29.905 29.700 0.021 0.000 0.813 1097 E HN 0.398 nan 8.360 nan 0.000 0.514 1098 E N -0.757 119.508 120.200 0.108 0.000 2.435 1098 E HA 0.068 4.418 4.350 -0.001 0.000 0.254 1098 E C 1.280 177.944 176.600 0.107 0.000 1.289 1098 E CA 0.693 57.175 56.400 0.137 0.000 0.983 1098 E CB 0.563 30.429 29.700 0.276 0.000 1.010 1098 E HN 0.041 nan 8.360 nan 0.000 0.509 1099 R N 1.574 122.115 120.500 0.069 0.000 2.206 1099 R HA 0.138 4.477 4.340 -0.001 0.000 0.198 1099 R C 0.932 177.235 176.300 0.004 0.000 0.986 1099 R CA 0.893 57.014 56.100 0.035 0.000 1.029 1099 R CB -0.794 29.515 30.300 0.015 0.000 0.966 1099 R HN 0.422 nan 8.270 nan 0.000 0.487 1100 K N 1.396 121.773 120.400 -0.039 0.000 2.561 1100 K HA -0.010 4.309 4.320 -0.001 0.000 0.280 1100 K C -0.791 175.672 176.600 -0.228 0.000 0.975 1100 K CA 0.884 57.047 56.287 -0.207 0.000 1.024 1100 K CB 0.261 32.511 32.500 -0.416 0.000 0.883 1100 K HN 0.309 nan 8.250 nan 0.000 0.496 1101 T N 4.235 118.638 114.554 -0.251 0.000 2.749 1101 T HA 0.200 4.550 4.350 -0.001 0.000 0.287 1101 T C 0.163 174.720 174.700 -0.238 0.000 0.970 1101 T CA -0.299 61.722 62.100 -0.132 0.000 0.980 1101 T CB 0.379 69.215 68.868 -0.053 0.000 0.924 1101 T HN 0.465 nan 8.240 nan 0.000 0.456 1102 Y N 2.002 122.318 120.300 0.026 0.000 2.510 1102 Y HA 0.310 4.860 4.550 -0.001 0.000 0.273 1102 Y C 0.820 176.739 175.900 0.031 0.000 1.119 1102 Y CA -0.077 58.039 58.100 0.027 0.000 1.286 1102 Y CB 0.824 39.301 38.460 0.027 0.000 1.061 1102 Y HN 0.303 nan 8.280 nan 0.000 0.542 1103 V N 1.302 121.302 119.914 0.144 0.000 2.482 1103 V HA 0.180 4.300 4.120 -0.001 0.000 0.295 1103 V C -0.560 175.578 176.094 0.074 0.000 1.026 1103 V CA -1.382 60.980 62.300 0.103 0.000 0.856 1103 V CB 1.423 33.310 31.823 0.108 0.000 1.001 1103 V HN 0.140 nan 8.190 nan 0.000 0.424 1104 N N 2.952 121.692 118.700 0.067 0.000 2.530 1104 N HA 0.212 4.952 4.740 -0.001 0.000 0.273 1104 N C 0.683 176.247 175.510 0.090 0.000 1.173 1104 N CA 0.690 53.782 53.050 0.071 0.000 0.967 1104 N CB 1.896 40.432 38.487 0.083 0.000 1.109 1104 N HN 0.855 nan 8.380 nan 0.000 0.453 1105 T N -2.439 112.150 114.554 0.059 0.000 3.130 1105 T HA 0.068 4.418 4.350 -0.001 0.000 0.288 1105 T C 0.651 175.307 174.700 -0.073 0.000 0.936 1105 T CA -0.280 61.831 62.100 0.018 0.000 0.897 1105 T CB -0.592 68.295 68.868 0.032 0.000 1.178 1105 T HN 0.507 nan 8.240 nan 0.000 0.543 1106 T N 0.996 115.534 114.554 -0.027 0.000 2.813 1106 T HA 0.620 4.970 4.350 -0.001 0.000 0.297 1106 T C 0.042 174.649 174.700 -0.155 0.000 1.036 1106 T CA -0.787 61.278 62.100 -0.059 0.000 1.044 1106 T CB 0.947 69.827 68.868 0.020 0.000 0.993 1106 T HN 0.341 nan 8.240 nan 0.000 0.535 1107 L N 2.825 123.924 121.223 -0.206 0.000 2.322 1107 L HA 0.658 4.998 4.340 -0.001 0.000 0.279 1107 L C -1.031 175.783 176.870 -0.093 0.000 1.036 1107 L CA -1.099 53.520 54.840 -0.368 0.000 0.807 1107 L CB 0.934 42.785 42.059 -0.347 0.000 1.226 1107 L HN 0.948 nan 8.230 nan 0.000 0.433 1108 Y N 0.123 120.399 120.300 -0.040 0.000 2.689 1108 Y HA 0.548 5.098 4.550 -0.000 0.000 0.333 1108 Y C 0.783 176.707 175.900 0.040 0.000 1.190 1108 Y CA -0.447 57.657 58.100 0.007 0.000 1.063 1108 Y CB 0.733 39.207 38.460 0.023 0.000 1.294 1108 Y HN 0.467 nan 8.280 nan 0.000 0.466 1109 E N 1.259 121.592 120.200 0.223 0.000 2.058 1109 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 1109 E C 1.241 177.912 176.600 0.120 0.000 0.997 1109 E CA 2.176 58.648 56.400 0.121 0.000 0.801 1109 E CB -0.776 28.985 29.700 0.101 0.000 0.746 1109 E HN 0.677 nan 8.360 nan 0.000 0.450 1110 K N -0.820 119.730 120.400 0.251 0.000 2.487 1110 K HA 0.201 4.521 4.320 -0.001 0.000 0.192 1110 K C 0.371 177.024 176.600 0.088 0.000 1.027 1110 K CA -0.336 56.069 56.287 0.196 0.000 1.054 1110 K CB -0.455 32.181 32.500 0.228 0.000 0.824 1110 K HN 0.299 nan 8.250 nan 0.000 0.510 1111 F N 2.849 122.571 119.950 -0.381 0.000 2.578 1111 F HA 0.020 4.547 4.527 -0.001 0.000 0.381 1111 F C 0.104 175.689 175.800 -0.358 0.000 1.069 1111 F CA 0.652 58.248 58.000 -0.673 0.000 1.231 1111 F CB 0.816 39.160 39.000 -1.093 0.000 1.086 1111 F HN -0.032 nan 8.300 nan 0.000 0.564 1112 T N 5.194 119.155 114.554 -0.989 0.000 2.906 1112 T HA 0.417 4.766 4.350 -0.001 0.000 0.295 1112 T C -1.006 173.024 174.700 -1.117 0.000 1.061 1112 T CA -0.398 61.279 62.100 -0.704 0.000 1.000 1112 T CB 0.597 69.298 68.868 -0.279 0.000 1.103 1112 T HN 0.468 nan 8.240 nan 0.000 0.486 1113 Y N 1.369 121.398 120.300 -0.452 0.000 2.300 1113 Y HA 0.553 5.103 4.550 -0.001 0.000 0.328 1113 Y C 1.126 176.917 175.900 -0.181 0.000 1.270 1113 Y CA -0.597 57.341 58.100 -0.271 0.000 1.352 1113 Y CB 0.775 39.233 38.460 -0.004 0.000 1.286 1113 Y HN 0.813 nan 8.280 nan 0.000 0.536 1114 A N 1.590 124.456 122.820 0.078 0.000 2.488 1114 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 1114 A C 0.643 178.295 177.584 0.113 0.000 1.083 1114 A CA 0.109 52.188 52.037 0.071 0.000 0.768 1114 A CB -0.582 18.418 19.000 -0.000 0.000 1.017 1114 A HN 0.891 nan 8.150 nan 0.000 0.496 1115 G N 0.544 109.414 108.800 0.117 0.000 2.594 1115 G HA2 0.409 4.369 3.960 -0.001 0.000 0.243 1115 G HA3 0.409 4.369 3.960 -0.001 0.000 0.243 1115 G C 0.510 175.474 174.900 0.107 0.000 1.229 1115 G CA -0.384 44.776 45.100 0.100 0.000 0.843 1115 G HN 0.690 nan 8.290 nan 0.000 0.578 1116 I N -0.373 120.245 120.570 0.080 0.000 3.939 1116 I HA 0.163 4.332 4.170 -0.001 0.000 0.313 1116 I C 0.283 176.452 176.117 0.087 0.000 1.274 1116 I CA 0.210 61.559 61.300 0.082 0.000 1.301 1116 I CB 0.353 38.381 38.000 0.046 0.000 1.105 1116 I HN 0.374 nan 8.210 nan 0.000 0.427 1117 D N 0.000 120.445 120.400 0.074 0.000 6.856 1117 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 1117 D CA 0.000 54.042 54.000 0.071 0.000 0.868 1117 D CB 0.000 40.833 40.800 0.055 0.000 0.688 1117 D HN 0.000 nan 8.370 nan 0.000 0.683