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 2wgw_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSATP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.299 176.300 -0.002 0.000 1.140 19 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 19 M CB 0.000 32.601 32.600 0.002 0.000 1.302 20 G N 0.692 109.497 108.800 0.009 0.000 2.492 20 G HA2 0.246 4.205 3.960 -0.002 0.000 0.214 20 G HA3 0.246 4.205 3.960 -0.002 0.000 0.214 20 G C 0.290 175.199 174.900 0.014 0.000 1.147 20 G CA 1.033 46.139 45.100 0.010 0.000 0.809 20 G HN 0.868 nan 8.290 nan 0.000 0.533 21 S N -1.596 114.117 115.700 0.022 0.000 2.588 21 S HA 0.695 5.163 4.470 -0.002 0.000 0.269 21 S C -1.456 173.163 174.600 0.032 0.000 1.157 21 S CA -0.837 57.377 58.200 0.023 0.000 0.824 21 S CB 2.140 65.353 63.200 0.021 0.000 1.126 21 S HN 0.369 nan 8.310 nan 0.000 0.464 22 I N 0.647 121.233 120.570 0.027 0.000 2.722 22 I HA 0.704 4.872 4.170 -0.002 0.000 0.295 22 I C -1.645 174.483 176.117 0.017 0.000 1.161 22 I CA -0.152 61.167 61.300 0.032 0.000 1.032 22 I CB 2.350 40.372 38.000 0.037 0.000 1.244 22 I HN 0.911 nan 8.210 nan 0.000 0.421 23 T N 4.954 119.514 114.554 0.010 0.000 2.971 23 T HA 0.263 4.612 4.350 -0.002 0.000 0.304 23 T C -1.020 173.653 174.700 -0.045 0.000 1.038 23 T CA -0.475 61.615 62.100 -0.016 0.000 1.007 23 T CB 1.704 70.560 68.868 -0.020 0.000 1.055 23 T HN 0.598 nan 8.240 nan 0.000 0.451 24 E N 2.686 122.853 120.200 -0.054 0.000 2.331 24 E HA 0.376 4.724 4.350 -0.002 0.000 0.272 24 E C -0.185 176.332 176.600 -0.138 0.000 1.036 24 E CA -0.575 55.776 56.400 -0.082 0.000 0.864 24 E CB 0.545 30.211 29.700 -0.055 0.000 1.035 24 E HN 0.665 nan 8.360 nan 0.000 0.408 25 N N 0.955 119.518 118.700 -0.228 0.000 2.701 25 N HA 0.264 5.003 4.740 -0.002 0.000 0.290 25 N C -0.192 175.176 175.510 -0.236 0.000 1.338 25 N CA -0.504 52.372 53.050 -0.289 0.000 0.799 25 N CB 1.294 39.467 38.487 -0.522 0.000 1.491 25 N HN 0.365 nan 8.380 nan 0.000 0.540 26 T N -5.293 109.142 114.554 -0.197 0.000 3.016 26 T HA 0.104 4.453 4.350 -0.002 0.000 0.271 26 T C 1.102 175.765 174.700 -0.061 0.000 0.968 26 T CA 0.397 62.439 62.100 -0.097 0.000 0.891 26 T CB -0.760 68.080 68.868 -0.048 0.000 1.149 26 T HN 0.518 nan 8.240 nan 0.000 0.524 27 S N 0.013 115.623 115.700 -0.150 0.000 2.507 27 S HA -0.040 4.429 4.470 -0.002 0.000 0.235 27 S C 1.147 175.867 174.600 0.200 0.000 0.988 27 S CA -0.010 58.178 58.200 -0.020 0.000 0.944 27 S CB -0.785 62.392 63.200 -0.038 0.000 0.762 27 S HN 0.655 nan 8.310 nan 0.000 0.526 28 W N 1.986 123.373 121.300 0.145 0.000 3.114 28 W HA 0.411 5.073 4.660 0.002 0.000 0.279 28 W C 1.593 178.282 176.519 0.285 0.000 1.277 28 W CA -1.383 56.083 57.345 0.201 0.000 1.630 28 W CB -1.596 28.048 29.460 0.307 0.000 1.087 28 W HN 0.434 nan 8.180 nan 0.000 0.637 29 N N 1.707 120.647 118.700 0.400 0.000 2.137 29 N HA -0.232 4.507 4.740 -0.002 0.000 0.190 29 N C 1.851 177.556 175.510 0.325 0.000 1.017 29 N CA 1.989 55.244 53.050 0.342 0.000 0.859 29 N CB -0.226 38.353 38.487 0.154 0.000 1.002 29 N HN 0.284 nan 8.380 nan 0.000 0.428 30 K N 1.100 121.635 120.400 0.225 0.000 2.152 30 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 30 K C 1.233 177.909 176.600 0.125 0.000 1.048 30 K CA 1.136 57.511 56.287 0.147 0.000 0.933 30 K CB 0.017 32.577 32.500 0.100 0.000 0.721 30 K HN 0.122 nan 8.250 nan 0.000 0.447 31 E N 0.514 120.791 120.200 0.128 0.000 2.150 31 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 31 E C 1.835 178.369 176.600 -0.110 0.000 0.985 31 E CA 0.998 57.365 56.400 -0.056 0.000 0.814 31 E CB -0.214 29.366 29.700 -0.200 0.000 0.752 31 E HN 0.414 nan 8.360 nan 0.000 0.466 32 F N 1.312 121.311 119.950 0.082 0.000 2.149 32 F HA -0.124 4.403 4.527 -0.000 0.000 0.294 32 F C 2.782 178.615 175.800 0.054 0.000 1.095 32 F CA 1.198 59.251 58.000 0.088 0.000 1.276 32 F CB -0.514 38.558 39.000 0.120 0.000 1.023 32 F HN -0.021 nan 8.300 nan 0.000 0.480 33 S N 0.479 116.330 115.700 0.252 0.000 2.383 33 S HA -0.141 4.328 4.470 -0.002 0.000 0.227 33 S C 2.193 176.843 174.600 0.084 0.000 1.026 33 S CA 0.733 59.018 58.200 0.142 0.000 0.981 33 S CB -0.997 62.270 63.200 0.113 0.000 0.818 33 S HN 0.245 nan 8.310 nan 0.000 0.472 34 A N 1.605 124.462 122.820 0.061 0.000 2.024 34 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 34 A C 2.031 179.619 177.584 0.006 0.000 1.164 34 A CA 1.484 53.533 52.037 0.019 0.000 0.643 34 A CB -0.317 18.680 19.000 -0.006 0.000 0.806 34 A HN 0.541 nan 8.150 nan 0.000 0.451 35 E N -1.776 118.432 120.200 0.014 0.000 2.526 35 E HA 0.379 4.728 4.350 -0.002 0.000 0.208 35 E C 0.559 177.179 176.600 0.033 0.000 0.997 35 E CA 0.517 56.918 56.400 0.002 0.000 0.961 35 E CB 0.169 29.849 29.700 -0.033 0.000 1.030 35 E HN 0.785 nan 8.360 nan 0.000 0.483 36 A N 0.775 123.631 122.820 0.059 0.000 2.687 36 A HA -0.179 4.140 4.320 -0.002 0.000 0.299 36 A C 0.222 177.859 177.584 0.088 0.000 1.497 36 A CA 0.595 52.672 52.037 0.067 0.000 0.751 36 A CB -2.182 16.842 19.000 0.040 0.000 1.048 36 A HN 0.064 nan 8.150 nan 0.000 0.464 37 V N 0.300 120.303 119.914 0.147 0.000 2.435 37 V HA 0.302 4.421 4.120 -0.002 0.000 0.290 37 V C 0.485 176.713 176.094 0.224 0.000 1.030 37 V CA -0.431 61.983 62.300 0.191 0.000 0.881 37 V CB 1.763 33.737 31.823 0.252 0.000 0.983 37 V HN 0.612 nan 8.190 nan 0.000 0.445 38 N N 3.181 121.954 118.700 0.122 0.000 2.439 38 N HA 0.666 5.405 4.740 -0.002 0.000 0.249 38 N C 0.127 175.636 175.510 -0.002 0.000 1.003 38 N CA -0.043 53.030 53.050 0.039 0.000 0.942 38 N CB 1.372 39.862 38.487 0.006 0.000 1.115 38 N HN 0.951 nan 8.380 nan 0.000 0.505 39 G N 0.209 108.965 108.800 -0.073 0.000 2.606 39 G HA2 0.546 4.505 3.960 -0.002 0.000 0.300 39 G HA3 0.546 4.505 3.960 -0.002 0.000 0.300 39 G C -1.939 172.774 174.900 -0.312 0.000 1.360 39 G CA -0.375 44.636 45.100 -0.149 0.000 0.783 39 G HN 0.378 nan 8.290 nan 0.000 0.484 40 V N -0.400 119.369 119.914 -0.242 0.000 2.888 40 V HA 0.826 4.944 4.120 -0.002 0.000 0.309 40 V C -1.928 174.344 176.094 0.297 0.000 1.114 40 V CA -0.913 61.363 62.300 -0.040 0.000 0.940 40 V CB 1.853 33.656 31.823 -0.033 0.000 1.021 40 V HN 0.902 nan 8.190 nan 0.000 0.426 41 F N 5.594 125.801 119.950 0.428 0.000 2.507 41 F HA 0.820 5.345 4.527 -0.003 0.000 0.325 41 F C -0.712 175.376 175.800 0.479 0.000 1.116 41 F CA -0.776 57.543 58.000 0.532 0.000 0.930 41 F CB 2.091 41.439 39.000 0.580 0.000 1.146 41 F HN 0.333 nan 8.300 nan 0.000 0.447 42 V N 6.967 126.829 119.914 -0.086 0.000 2.487 42 V HA 0.532 4.651 4.120 -0.002 0.000 0.298 42 V C -1.281 174.578 176.094 -0.392 0.000 1.028 42 V CA -0.751 61.507 62.300 -0.070 0.000 0.860 42 V CB 1.651 33.521 31.823 0.079 0.000 0.991 42 V HN 0.632 nan 8.190 nan 0.000 0.427 43 L N 6.023 127.154 121.223 -0.153 0.000 2.404 43 L HA 0.740 5.079 4.340 -0.002 0.000 0.272 43 L C -0.785 176.189 176.870 0.173 0.000 0.980 43 L CA 0.209 55.004 54.840 -0.075 0.000 0.836 43 L CB 1.355 43.372 42.059 -0.070 0.000 1.238 43 L HN 0.772 nan 8.230 nan 0.000 0.408 44 c N 3.862 122.594 118.600 0.220 0.000 2.379 44 c HA 0.522 5.091 4.570 -0.002 0.000 0.323 44 c C -0.114 174.102 174.090 0.211 0.000 1.262 44 c CA -1.060 55.408 56.329 0.232 0.000 1.581 44 c CB 1.384 44.043 42.510 0.248 0.000 2.221 44 c HN 0.777 nan 8.230 nan 0.000 0.497 45 K N 1.839 122.320 120.400 0.134 0.000 2.234 45 K HA 0.220 4.539 4.320 -0.002 0.000 0.277 45 K C 1.079 177.640 176.600 -0.066 0.000 1.038 45 K CA -0.023 56.220 56.287 -0.074 0.000 0.888 45 K CB 1.055 33.554 32.500 -0.002 0.000 1.091 45 K HN 0.776 nan 8.250 nan 0.000 0.467 46 S N 2.396 117.992 115.700 -0.174 0.000 2.359 46 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 46 S C 1.746 176.331 174.600 -0.025 0.000 1.035 46 S CA 2.256 60.443 58.200 -0.022 0.000 1.018 46 S CB -0.168 62.963 63.200 -0.116 0.000 0.876 46 S HN 0.818 nan 8.310 nan 0.000 0.448 47 S N 1.336 116.985 115.700 -0.086 0.000 2.370 47 S HA -0.114 4.355 4.470 -0.002 0.000 0.226 47 S C 1.988 176.580 174.600 -0.013 0.000 1.033 47 S CA 1.679 59.853 58.200 -0.043 0.000 1.011 47 S CB -0.947 62.220 63.200 -0.056 0.000 0.852 47 S HN 0.731 nan 8.310 nan 0.000 0.457 48 S N 0.353 116.048 115.700 -0.009 0.000 2.548 48 S HA 0.303 4.772 4.470 -0.002 0.000 0.215 48 S C 0.532 175.146 174.600 0.022 0.000 0.976 48 S CA 0.112 58.320 58.200 0.012 0.000 0.908 48 S CB -0.417 62.797 63.200 0.022 0.000 0.781 48 S HN 0.413 nan 8.310 nan 0.000 0.519 49 K N 1.631 122.048 120.400 0.028 0.000 3.020 49 K HA -0.150 4.169 4.320 -0.002 0.000 0.266 49 K C -0.159 176.470 176.600 0.047 0.000 1.067 49 K CA 0.954 57.265 56.287 0.040 0.000 0.780 49 K CB -2.492 30.022 32.500 0.023 0.000 1.220 49 K HN 0.762 nan 8.250 nan 0.000 0.483 50 S N -1.274 114.461 115.700 0.058 0.000 2.509 50 S HA 0.716 5.184 4.470 -0.002 0.000 0.297 50 S C 0.275 174.933 174.600 0.096 0.000 1.118 50 S CA -1.020 57.219 58.200 0.065 0.000 1.074 50 S CB 1.776 65.011 63.200 0.059 0.000 1.038 50 S HN 0.235 nan 8.310 nan 0.000 0.498 51 c N 1.953 120.607 118.600 0.091 0.000 2.529 51 c HA 0.988 5.557 4.570 -0.002 0.000 0.329 51 c C 0.536 174.693 174.090 0.112 0.000 1.194 51 c CA -0.486 55.913 56.329 0.118 0.000 1.779 51 c CB 0.794 43.365 42.510 0.101 0.000 2.322 51 c HN 1.138 nan 8.230 nan 0.000 0.500 52 A N 1.262 124.182 122.820 0.166 0.000 2.401 52 A HA 0.914 5.233 4.320 -0.002 0.000 0.310 52 A C -0.557 177.146 177.584 0.199 0.000 1.075 52 A CA -0.290 51.815 52.037 0.113 0.000 0.746 52 A CB 1.737 20.776 19.000 0.066 0.000 1.277 52 A HN 0.864 nan 8.150 nan 0.000 0.425 53 T N -0.181 114.410 114.554 0.062 0.000 2.894 53 T HA 0.352 4.700 4.350 -0.002 0.000 0.309 53 T C 0.572 175.305 174.700 0.054 0.000 1.208 53 T CA -0.110 62.114 62.100 0.206 0.000 1.016 53 T CB 1.048 70.014 68.868 0.163 0.000 1.192 53 T HN 0.799 nan 8.240 nan 0.000 0.491 54 N N 1.857 120.696 118.700 0.232 0.000 2.457 54 N HA 0.012 4.750 4.740 -0.002 0.000 0.180 54 N C -0.228 175.268 175.510 -0.022 0.000 1.050 54 N CA 0.444 53.543 53.050 0.082 0.000 0.906 54 N CB 0.312 38.904 38.487 0.175 0.000 0.968 54 N HN 0.590 nan 8.380 nan 0.000 0.445 55 D N 0.126 120.526 120.400 0.001 0.000 2.337 55 D HA 0.200 4.839 4.640 -0.002 0.000 0.238 55 D C 0.796 177.098 176.300 0.004 0.000 1.331 55 D CA -0.389 53.592 54.000 -0.032 0.000 0.967 55 D CB 0.714 41.462 40.800 -0.085 0.000 1.382 55 D HN -0.103 nan 8.370 nan 0.000 0.549 56 L N 1.876 123.101 121.223 0.002 0.000 2.042 56 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 56 L C 2.437 179.317 176.870 0.016 0.000 1.076 56 L CA 1.747 56.595 54.840 0.014 0.000 0.749 56 L CB -0.153 41.908 42.059 0.004 0.000 0.893 56 L HN 0.438 nan 8.230 nan 0.000 0.432 57 A N -0.124 122.699 122.820 0.005 0.000 1.858 57 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 57 A C 2.396 179.992 177.584 0.020 0.000 1.190 57 A CA 1.854 53.894 52.037 0.006 0.000 0.617 57 A CB -0.587 18.411 19.000 -0.003 0.000 0.827 57 A HN 0.348 nan 8.150 nan 0.000 0.443 58 R N -0.470 120.043 120.500 0.022 0.000 2.148 58 R HA -0.028 4.311 4.340 -0.002 0.000 0.227 58 R C 2.167 178.522 176.300 0.091 0.000 1.103 58 R CA 1.134 57.269 56.100 0.057 0.000 0.983 58 R CB -0.352 29.962 30.300 0.023 0.000 0.874 58 R HN 0.452 nan 8.270 nan 0.000 0.451 59 A N -0.302 122.562 122.820 0.073 0.000 2.024 59 A HA -0.100 4.219 4.320 -0.002 0.000 0.220 59 A C 1.937 179.585 177.584 0.107 0.000 1.164 59 A CA 1.772 53.870 52.037 0.102 0.000 0.643 59 A CB -0.168 18.888 19.000 0.093 0.000 0.806 59 A HN 0.346 nan 8.150 nan 0.000 0.451 60 S N -0.722 115.020 115.700 0.070 0.000 2.535 60 S HA 0.114 4.583 4.470 -0.002 0.000 0.214 60 S C 0.655 175.266 174.600 0.019 0.000 0.980 60 S CA -0.140 58.088 58.200 0.047 0.000 0.907 60 S CB 0.077 63.291 63.200 0.023 0.000 0.790 60 S HN 0.533 nan 8.310 nan 0.000 0.510 61 K N 2.092 122.500 120.400 0.013 0.000 2.295 61 K HA 0.193 4.512 4.320 -0.002 0.000 0.270 61 K C -0.311 176.156 176.600 -0.222 0.000 1.011 61 K CA 0.343 56.548 56.287 -0.136 0.000 0.953 61 K CB 0.519 32.918 32.500 -0.167 0.000 0.956 61 K HN 0.263 nan 8.250 nan 0.000 0.477 62 E N 1.984 121.955 120.200 -0.382 0.000 2.158 62 E HA 0.264 4.613 4.350 -0.002 0.000 0.271 62 E C -1.260 175.120 176.600 -0.366 0.000 0.911 62 E CA -0.508 55.775 56.400 -0.194 0.000 0.767 62 E CB 1.021 30.677 29.700 -0.073 0.000 1.120 62 E HN 0.328 nan 8.360 nan 0.000 0.405 63 Y N 0.743 121.186 120.300 0.237 0.000 2.570 63 Y HA 0.331 4.879 4.550 -0.003 0.000 0.345 63 Y C 0.101 176.222 175.900 0.368 0.000 1.014 63 Y CA -1.211 57.041 58.100 0.252 0.000 1.063 63 Y CB 1.048 39.607 38.460 0.165 0.000 1.272 63 Y HN 0.327 nan 8.280 nan 0.000 0.477 64 L N 4.150 125.653 121.223 0.467 0.000 2.578 64 L HA -0.027 4.311 4.340 -0.002 0.000 0.279 64 L C -1.474 175.730 176.870 0.557 0.000 1.227 64 L CA -0.889 54.185 54.840 0.391 0.000 0.900 64 L CB 0.458 42.680 42.059 0.272 0.000 1.144 64 L HN 0.527 nan 8.230 nan 0.000 0.496 65 P HA -0.119 nan 4.420 nan 0.000 0.221 65 P C 0.845 178.284 177.300 0.231 0.000 1.150 65 P CA 1.173 64.382 63.100 0.181 0.000 0.800 65 P CB 0.147 32.003 31.700 0.260 0.000 0.787 66 A N -0.373 122.655 122.820 0.347 0.000 5.578 66 A HA -0.327 3.992 4.320 -0.002 0.000 0.312 66 A C 1.956 179.771 177.584 0.385 0.000 1.861 66 A CA 2.081 54.327 52.037 0.348 0.000 0.719 66 A CB -2.293 16.901 19.000 0.323 0.000 1.323 66 A HN 0.182 nan 8.150 nan 0.000 0.387 67 S N 0.288 116.163 115.700 0.292 0.000 2.547 67 S HA -0.000 4.468 4.470 -0.002 0.000 0.235 67 S C 1.887 176.519 174.600 0.054 0.000 0.980 67 S CA 1.871 60.176 58.200 0.175 0.000 0.941 67 S CB -0.758 62.540 63.200 0.162 0.000 0.763 67 S HN 1.569 nan 8.310 nan 0.000 0.532 68 T N -0.822 113.768 114.554 0.060 0.000 2.977 68 T HA -0.064 4.285 4.350 -0.002 0.000 0.271 68 T C 1.371 176.036 174.700 -0.058 0.000 1.105 68 T CA 0.584 62.658 62.100 -0.043 0.000 1.116 68 T CB -0.618 68.108 68.868 -0.237 0.000 0.878 68 T HN 0.346 nan 8.240 nan 0.000 0.509 69 F N 2.190 122.018 119.950 -0.203 0.000 2.408 69 F HA 0.193 4.719 4.527 -0.002 0.000 0.300 69 F C 2.070 177.540 175.800 -0.550 0.000 1.090 69 F CA 0.388 58.143 58.000 -0.409 0.000 1.427 69 F CB -0.283 38.350 39.000 -0.612 0.000 1.070 69 F HN 0.102 nan 8.300 nan 0.000 0.549 70 K N 0.155 120.225 120.400 -0.549 0.000 2.211 70 K HA -0.176 4.143 4.320 -0.002 0.000 0.204 70 K C 1.957 178.247 176.600 -0.517 0.000 1.047 70 K CA 1.574 57.360 56.287 -0.835 0.000 0.935 70 K CB -0.224 31.666 32.500 -1.017 0.000 0.728 70 K HN 0.370 nan 8.250 nan 0.000 0.452 71 I N 1.586 121.958 120.570 -0.329 0.000 2.072 71 I HA -0.214 3.955 4.170 -0.002 0.000 0.235 71 I C -0.753 175.259 176.117 -0.176 0.000 1.058 71 I CA 1.125 62.349 61.300 -0.128 0.000 1.320 71 I CB -1.476 36.585 38.000 0.102 0.000 1.047 71 I HN 0.072 nan 8.210 nan 0.000 0.397 72 P HA -0.177 nan 4.420 nan 0.000 0.218 72 P C 1.103 178.133 177.300 -0.451 0.000 1.149 72 P CA 1.809 64.699 63.100 -0.351 0.000 0.817 72 P CB -0.370 30.809 31.700 -0.867 0.000 0.785 73 N N -0.089 118.119 118.700 -0.820 0.000 2.120 73 N HA -0.125 4.613 4.740 -0.002 0.000 0.188 73 N C 1.924 177.367 175.510 -0.111 0.000 1.024 73 N CA 1.022 53.762 53.050 -0.517 0.000 0.852 73 N CB -0.233 37.908 38.487 -0.577 0.000 1.003 73 N HN -0.032 nan 8.380 nan 0.000 0.424 74 A N 1.236 124.069 122.820 0.020 0.000 1.908 74 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 74 A C 2.086 179.673 177.584 0.006 0.000 1.181 74 A CA 1.084 53.195 52.037 0.123 0.000 0.627 74 A CB -0.668 18.437 19.000 0.175 0.000 0.818 74 A HN 0.331 nan 8.150 nan 0.000 0.445 75 I N -0.403 120.151 120.570 -0.027 0.000 2.179 75 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 75 I C 2.302 178.371 176.117 -0.079 0.000 1.088 75 I CA 1.395 62.681 61.300 -0.023 0.000 1.357 75 I CB -0.383 37.613 38.000 -0.007 0.000 1.051 75 I HN 0.298 nan 8.210 nan 0.000 0.409 76 I N 0.816 121.305 120.570 -0.135 0.000 2.226 76 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 76 I C 2.734 178.697 176.117 -0.257 0.000 1.100 76 I CA 1.592 62.660 61.300 -0.386 0.000 1.374 76 I CB -1.024 36.760 38.000 -0.360 0.000 1.057 76 I HN 0.270 nan 8.210 nan 0.000 0.413 77 G N 1.289 110.012 108.800 -0.130 0.000 2.476 77 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 77 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 77 G C 1.718 176.586 174.900 -0.054 0.000 1.164 77 G CA 0.794 45.851 45.100 -0.071 0.000 0.768 77 G HN 0.270 nan 8.290 nan 0.000 0.560 78 L N -0.218 120.975 121.223 -0.050 0.000 2.027 78 L HA -0.018 4.321 4.340 -0.002 0.000 0.206 78 L C 2.811 179.651 176.870 -0.050 0.000 1.074 78 L CA 1.437 56.256 54.840 -0.035 0.000 0.745 78 L CB -0.306 41.739 42.059 -0.024 0.000 0.898 78 L HN 0.208 nan 8.230 nan 0.000 0.433 79 E N -0.046 120.097 120.200 -0.094 0.000 2.110 79 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 79 E C 2.038 178.616 176.600 -0.037 0.000 0.988 79 E CA 1.752 58.105 56.400 -0.078 0.000 0.804 79 E CB -0.084 29.514 29.700 -0.170 0.000 0.745 79 E HN 0.500 nan 8.360 nan 0.000 0.458 80 T N -3.943 110.567 114.554 -0.074 0.000 3.088 80 T HA 0.214 4.563 4.350 -0.002 0.000 0.259 80 T C 1.580 176.285 174.700 0.008 0.000 1.122 80 T CA 0.638 62.740 62.100 0.002 0.000 1.095 80 T CB 0.105 68.975 68.868 0.004 0.000 0.930 80 T HN 0.299 nan 8.240 nan 0.000 0.508 81 G N 0.360 109.156 108.800 -0.007 0.000 2.176 81 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.253 81 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.253 81 G C 0.897 175.797 174.900 -0.001 0.000 0.979 81 G CA 0.230 45.329 45.100 -0.002 0.000 0.641 81 G HN 0.504 nan 8.290 nan 0.000 0.530 82 V N 0.591 120.507 119.914 0.002 0.000 2.343 82 V HA 0.042 4.161 4.120 -0.002 0.000 0.247 82 V C 1.749 177.857 176.094 0.024 0.000 1.051 82 V CA 1.941 64.250 62.300 0.015 0.000 1.036 82 V CB -0.201 31.631 31.823 0.015 0.000 0.654 82 V HN 0.509 nan 8.190 nan 0.000 0.451 83 I N 0.657 121.242 120.570 0.024 0.000 2.312 83 I HA 0.135 4.303 4.170 -0.002 0.000 0.291 83 I C 1.335 177.439 176.117 -0.021 0.000 1.031 83 I CA 0.102 61.421 61.300 0.031 0.000 1.293 83 I CB 1.119 39.172 38.000 0.088 0.000 1.403 83 I HN 0.072 nan 8.210 nan 0.000 0.484 84 K N 5.521 125.885 120.400 -0.059 0.000 2.002 84 K HA -0.153 4.166 4.320 -0.002 0.000 0.209 84 K C 0.290 176.860 176.600 -0.050 0.000 1.048 84 K CA 1.659 57.913 56.287 -0.054 0.000 0.930 84 K CB 0.211 32.670 32.500 -0.068 0.000 0.714 84 K HN 0.901 nan 8.250 nan 0.000 0.438 85 N N -2.259 116.400 118.700 -0.068 0.000 3.339 85 N HA -0.089 4.650 4.740 -0.002 0.000 0.275 85 N C -0.161 175.287 175.510 -0.104 0.000 1.514 85 N CA -0.499 52.505 53.050 -0.077 0.000 0.879 85 N CB 0.399 38.843 38.487 -0.073 0.000 1.557 85 N HN -0.036 nan 8.380 nan 0.000 0.524 86 E N -0.384 119.709 120.200 -0.179 0.000 2.409 86 E HA -0.174 4.174 4.350 -0.002 0.000 0.198 86 E C -0.096 176.388 176.600 -0.193 0.000 1.024 86 E CA 1.355 57.635 56.400 -0.200 0.000 0.861 86 E CB -0.500 29.043 29.700 -0.261 0.000 0.788 86 E HN 0.790 nan 8.360 nan 0.000 0.521 87 H N 0.194 119.246 119.070 -0.029 0.000 2.529 87 H HA 0.136 4.691 4.556 -0.002 0.000 0.277 87 H C 0.374 175.644 175.328 -0.097 0.000 1.004 87 H CA -0.362 55.662 56.048 -0.041 0.000 1.167 87 H CB 0.370 30.114 29.762 -0.030 0.000 1.445 87 H HN 0.123 nan 8.280 nan 0.000 0.554 88 Q N 1.807 121.557 119.800 -0.083 0.000 2.283 88 Q HA 0.043 4.382 4.340 -0.002 0.000 0.301 88 Q C -0.838 174.936 176.000 -0.376 0.000 1.063 88 Q CA 0.036 55.664 55.803 -0.291 0.000 0.952 88 Q CB 0.571 29.022 28.738 -0.478 0.000 1.166 88 Q HN 0.100 nan 8.270 nan 0.000 0.381 89 V N 6.014 125.723 119.914 -0.341 0.000 2.435 89 V HA 0.338 4.457 4.120 -0.002 0.000 0.290 89 V C -0.680 175.199 176.094 -0.359 0.000 1.030 89 V CA -0.549 61.612 62.300 -0.231 0.000 0.881 89 V CB 0.843 32.628 31.823 -0.063 0.000 0.983 89 V HN 0.673 nan 8.190 nan 0.000 0.445 90 F N 4.420 124.379 119.950 0.014 0.000 2.375 90 F HA 0.412 4.937 4.527 -0.002 0.000 0.362 90 F C 0.920 176.759 175.800 0.064 0.000 1.129 90 F CA -0.607 57.400 58.000 0.011 0.000 1.154 90 F CB 0.580 39.561 39.000 -0.032 0.000 1.205 90 F HN 0.269 nan 8.300 nan 0.000 0.513 91 K N 2.465 122.972 120.400 0.179 0.000 2.298 91 K HA 0.018 4.336 4.320 -0.002 0.000 0.280 91 K C -0.515 176.242 176.600 0.262 0.000 1.032 91 K CA -0.498 55.896 56.287 0.178 0.000 0.958 91 K CB 1.111 33.669 32.500 0.096 0.000 0.978 91 K HN 0.632 nan 8.250 nan 0.000 0.472 92 W N 4.554 125.904 121.300 0.084 0.000 2.272 92 W HA 0.032 4.691 4.660 -0.002 0.000 0.318 92 W C 0.555 177.113 176.519 0.065 0.000 1.255 92 W CA -0.630 56.765 57.345 0.083 0.000 1.200 92 W CB 0.532 30.047 29.460 0.091 0.000 1.170 92 W HN 0.656 nan 8.180 nan 0.000 0.549 93 D N 2.468 122.664 120.400 -0.340 0.000 2.340 93 D HA 0.119 4.758 4.640 -0.002 0.000 0.220 93 D C 1.681 177.513 176.300 -0.780 0.000 1.039 93 D CA 0.626 54.377 54.000 -0.415 0.000 0.866 93 D CB -0.209 40.478 40.800 -0.188 0.000 0.913 93 D HN 0.751 nan 8.370 nan 0.000 0.523 94 G N -0.163 107.537 108.800 -1.834 0.000 2.253 94 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.251 94 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.251 94 G C 0.214 174.526 174.900 -0.980 0.000 0.998 94 G CA 0.170 44.161 45.100 -1.848 0.000 0.621 94 G HN 0.405 nan 8.290 nan 0.000 0.524 95 K N 2.026 122.113 120.400 -0.522 0.000 2.368 95 K HA 0.518 4.837 4.320 -0.002 0.000 0.282 95 K C -2.174 174.625 176.600 0.332 0.000 1.035 95 K CA -1.745 54.521 56.287 -0.035 0.000 0.973 95 K CB 0.568 33.063 32.500 -0.008 0.000 0.957 95 K HN 0.139 nan 8.250 nan 0.000 0.474 96 P HA 0.018 nan 4.420 nan 0.000 0.265 96 P C -0.649 176.848 177.300 0.329 0.000 1.187 96 P CA 0.201 63.516 63.100 0.358 0.000 0.766 96 P CB 0.626 32.447 31.700 0.202 0.000 0.820 97 R N 1.610 122.286 120.500 0.293 0.000 2.873 97 R HA 0.593 4.931 4.340 -0.002 0.000 0.264 97 R C 1.268 177.649 176.300 0.134 0.000 1.026 97 R CA -0.800 55.468 56.100 0.280 0.000 1.002 97 R CB 1.215 31.744 30.300 0.381 0.000 1.174 97 R HN 0.366 nan 8.270 nan 0.000 0.488 98 A N 1.795 124.703 122.820 0.147 0.000 2.024 98 A HA -0.050 4.269 4.320 -0.002 0.000 0.220 98 A C 0.600 177.972 177.584 -0.353 0.000 1.164 98 A CA 1.338 53.335 52.037 -0.067 0.000 0.643 98 A CB -0.141 18.868 19.000 0.014 0.000 0.806 98 A HN 0.490 nan 8.150 nan 0.000 0.451 99 M N -1.399 117.814 119.600 -0.644 0.000 2.395 99 M HA 0.243 4.721 4.480 -0.002 0.000 0.307 99 M C 0.742 176.776 176.300 -0.442 0.000 1.091 99 M CA -0.512 54.340 55.300 -0.746 0.000 0.919 99 M CB 2.113 33.837 32.600 -1.460 0.000 1.662 99 M HN 0.206 nan 8.290 nan 0.000 0.440 100 K N 1.962 122.185 120.400 -0.294 0.000 2.113 100 K HA -0.216 4.102 4.320 -0.002 0.000 0.208 100 K C 1.077 177.552 176.600 -0.207 0.000 1.047 100 K CA 2.171 58.333 56.287 -0.208 0.000 0.928 100 K CB 0.232 32.644 32.500 -0.147 0.000 0.716 100 K HN 0.723 nan 8.250 nan 0.000 0.446 101 Q N -0.796 118.880 119.800 -0.207 0.000 2.291 101 Q HA -0.120 4.218 4.340 -0.002 0.000 0.205 101 Q C 1.345 177.388 176.000 0.071 0.000 0.970 101 Q CA 1.296 57.050 55.803 -0.082 0.000 0.876 101 Q CB -0.109 28.599 28.738 -0.051 0.000 0.935 101 Q HN 0.438 nan 8.270 nan 0.000 0.455 102 W N 1.181 122.391 121.300 -0.150 0.000 2.905 102 W HA 0.121 4.780 4.660 -0.002 0.000 0.251 102 W C -0.006 176.263 176.519 -0.415 0.000 1.305 102 W CA -0.112 57.130 57.345 -0.172 0.000 1.465 102 W CB -0.086 29.322 29.460 -0.087 0.000 1.122 102 W HN 0.165 nan 8.180 nan 0.000 0.659 103 E N 1.871 121.802 120.200 -0.447 0.000 2.110 103 E HA 0.217 4.566 4.350 -0.002 0.000 0.300 103 E C 0.322 176.243 176.600 -1.132 0.000 1.278 103 E CA 0.007 55.571 56.400 -1.394 0.000 1.365 103 E CB -0.306 28.641 29.700 -1.256 0.000 1.283 103 E HN 0.216 nan 8.360 nan 0.000 0.490 104 R N -0.623 119.541 120.500 -0.559 0.000 2.728 104 R HA 0.278 4.616 4.340 -0.002 0.000 0.274 104 R C -1.572 174.810 176.300 0.137 0.000 1.032 104 R CA -1.055 55.011 56.100 -0.057 0.000 0.866 104 R CB 0.564 30.840 30.300 -0.040 0.000 1.263 104 R HN -0.168 nan 8.270 nan 0.000 0.475 105 D N 1.046 121.564 120.400 0.196 0.000 2.372 105 D HA 0.374 5.013 4.640 -0.002 0.000 0.243 105 D C -0.326 176.068 176.300 0.155 0.000 1.121 105 D CA 0.282 54.397 54.000 0.192 0.000 0.898 105 D CB 0.854 41.745 40.800 0.153 0.000 1.202 105 D HN 0.323 nan 8.370 nan 0.000 0.428 106 L N 0.987 122.326 121.223 0.194 0.000 2.422 106 L HA 0.318 4.657 4.340 -0.002 0.000 0.264 106 L C 0.735 177.767 176.870 0.269 0.000 0.984 106 L CA -0.860 54.102 54.840 0.202 0.000 0.819 106 L CB 2.239 44.409 42.059 0.186 0.000 1.330 106 L HN 0.397 nan 8.230 nan 0.000 0.410 107 T N -1.403 113.277 114.554 0.211 0.000 2.770 107 T HA 0.200 4.549 4.350 -0.002 0.000 0.281 107 T C 0.906 175.805 174.700 0.331 0.000 0.981 107 T CA -0.534 61.696 62.100 0.216 0.000 0.955 107 T CB 0.975 69.933 68.868 0.150 0.000 1.060 107 T HN 0.456 nan 8.240 nan 0.000 0.531 108 L N 0.312 121.734 121.223 0.331 0.000 2.017 108 L HA 0.072 4.411 4.340 -0.002 0.000 0.208 108 L C 2.943 179.947 176.870 0.223 0.000 1.073 108 L CA 1.870 56.917 54.840 0.346 0.000 0.745 108 L CB -0.987 41.237 42.059 0.275 0.000 0.894 108 L HN 0.841 nan 8.230 nan 0.000 0.432 109 R N -0.763 119.840 120.500 0.171 0.000 2.081 109 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 109 R C 2.198 178.576 176.300 0.131 0.000 1.131 109 R CA 1.458 57.638 56.100 0.133 0.000 0.960 109 R CB -0.852 29.511 30.300 0.104 0.000 0.856 109 R HN 0.539 nan 8.270 nan 0.000 0.436 110 G N -0.060 108.823 108.800 0.138 0.000 2.446 110 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.217 110 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.217 110 G C 1.515 176.494 174.900 0.131 0.000 1.168 110 G CA 0.847 46.024 45.100 0.127 0.000 0.771 110 G HN 0.498 nan 8.290 nan 0.000 0.551 111 A N 0.418 123.325 122.820 0.144 0.000 1.930 111 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 111 A C 2.410 180.099 177.584 0.174 0.000 1.175 111 A CA 1.211 53.317 52.037 0.116 0.000 0.627 111 A CB -0.278 18.712 19.000 -0.016 0.000 0.815 111 A HN 0.400 nan 8.150 nan 0.000 0.443 112 I N -0.668 120.012 120.570 0.183 0.000 2.233 112 I HA -0.231 3.938 4.170 -0.002 0.000 0.243 112 I C 2.662 178.821 176.117 0.070 0.000 1.093 112 I CA 1.065 62.412 61.300 0.077 0.000 1.380 112 I CB -0.348 37.699 38.000 0.080 0.000 1.067 112 I HN 0.304 nan 8.210 nan 0.000 0.413 113 Q N 0.393 120.251 119.800 0.097 0.000 2.079 113 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 113 Q C 2.305 178.378 176.000 0.122 0.000 0.974 113 Q CA 1.801 57.664 55.803 0.100 0.000 0.840 113 Q CB -0.609 28.181 28.738 0.088 0.000 0.898 113 Q HN 0.601 nan 8.270 nan 0.000 0.430 114 V N -2.589 117.413 119.914 0.146 0.000 3.573 114 V HA 0.171 4.290 4.120 -0.002 0.000 0.270 114 V C 0.828 177.112 176.094 0.317 0.000 1.221 114 V CA 0.661 63.095 62.300 0.223 0.000 1.163 114 V CB -0.032 31.950 31.823 0.265 0.000 0.847 114 V HN 0.254 nan 8.190 nan 0.000 0.468 115 S N 0.443 116.245 115.700 0.170 0.000 3.711 115 S HA -0.197 4.272 4.470 -0.002 0.000 0.374 115 S C 0.620 175.153 174.600 -0.112 0.000 0.969 115 S CA 0.450 58.711 58.200 0.101 0.000 1.198 115 S CB -1.616 61.711 63.200 0.212 0.000 0.903 115 S HN 2.082 nan 8.310 nan 0.000 0.493 116 A N 1.806 124.402 122.820 -0.372 0.000 2.981 116 A HA 0.430 4.749 4.320 -0.002 0.000 0.280 116 A C 1.467 178.605 177.584 -0.742 0.000 1.797 116 A CA 0.622 52.006 52.037 -1.088 0.000 1.456 116 A CB -0.453 18.232 19.000 -0.525 0.000 1.057 116 A HN 0.713 nan 8.150 nan 0.000 0.602 117 T N 2.773 116.763 114.554 -0.941 0.000 2.685 117 T HA -0.139 4.209 4.350 -0.002 0.000 0.268 117 T C -0.479 174.122 174.700 -0.166 0.000 1.034 117 T CA 2.310 64.211 62.100 -0.331 0.000 1.149 117 T CB -0.955 67.796 68.868 -0.196 0.000 0.860 117 T HN 0.541 nan 8.240 nan 0.000 0.449 118 P HA 0.000 nan 4.420 nan 0.000 0.217 118 P C 1.681 178.945 177.300 -0.060 0.000 1.150 118 P CA 0.478 63.532 63.100 -0.078 0.000 0.832 118 P CB -0.271 31.423 31.700 -0.009 0.000 0.787 119 V N -1.228 118.589 119.914 -0.160 0.000 2.287 119 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 119 V C 2.127 177.998 176.094 -0.372 0.000 1.053 119 V CA 1.901 64.019 62.300 -0.304 0.000 1.027 119 V CB -1.390 30.103 31.823 -0.550 0.000 0.646 119 V HN 0.006 nan 8.190 nan 0.000 0.447 120 F N -0.224 119.603 119.950 -0.205 0.000 2.456 120 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 120 F C 2.539 178.381 175.800 0.070 0.000 1.104 120 F CA 1.075 59.001 58.000 -0.124 0.000 1.435 120 F CB -0.302 38.613 39.000 -0.143 0.000 1.078 120 F HN 0.143 nan 8.300 nan 0.000 0.546 121 Q N -0.352 119.622 119.800 0.289 0.000 2.079 121 Q HA -0.255 4.084 4.340 -0.002 0.000 0.200 121 Q C 2.143 178.251 176.000 0.179 0.000 0.974 121 Q CA 1.482 57.468 55.803 0.305 0.000 0.840 121 Q CB -0.267 28.570 28.738 0.164 0.000 0.898 121 Q HN 0.280 nan 8.270 nan 0.000 0.430 122 Q N 1.115 120.964 119.800 0.081 0.000 2.084 122 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 122 Q C 1.731 177.757 176.000 0.044 0.000 0.978 122 Q CA 1.447 57.283 55.803 0.055 0.000 0.844 122 Q CB -0.223 28.534 28.738 0.032 0.000 0.898 122 Q HN 0.405 nan 8.270 nan 0.000 0.426 123 I N 0.148 120.705 120.570 -0.021 0.000 2.163 123 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 123 I C 2.225 178.378 176.117 0.060 0.000 1.085 123 I CA 1.203 62.484 61.300 -0.032 0.000 1.347 123 I CB -0.553 37.335 38.000 -0.187 0.000 1.044 123 I HN 0.309 nan 8.210 nan 0.000 0.408 124 A N 0.645 123.548 122.820 0.138 0.000 1.902 124 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 124 A C 2.394 180.110 177.584 0.219 0.000 1.181 124 A CA 1.506 53.684 52.037 0.235 0.000 0.623 124 A CB -0.582 18.671 19.000 0.421 0.000 0.818 124 A HN 0.321 nan 8.150 nan 0.000 0.443 125 R N -0.407 120.202 120.500 0.181 0.000 2.081 125 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 125 R C 2.095 178.458 176.300 0.105 0.000 1.131 125 R CA 1.665 57.849 56.100 0.139 0.000 0.960 125 R CB -0.324 30.042 30.300 0.110 0.000 0.856 125 R HN 0.687 nan 8.270 nan 0.000 0.436 126 E N 0.062 120.314 120.200 0.087 0.000 2.107 126 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 126 E C 2.075 178.716 176.600 0.067 0.000 0.982 126 E CA 0.970 57.409 56.400 0.066 0.000 0.809 126 E CB 0.081 29.813 29.700 0.052 0.000 0.756 126 E HN 0.086 nan 8.360 nan 0.000 0.459 127 V N 0.585 120.546 119.914 0.078 0.000 2.295 127 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 127 V C 1.193 177.343 176.094 0.094 0.000 1.049 127 V CA 1.437 63.787 62.300 0.082 0.000 1.024 127 V CB -1.101 30.775 31.823 0.088 0.000 0.648 127 V HN 0.543 nan 8.190 nan 0.000 0.447 128 G N -0.531 108.336 108.800 0.112 0.000 2.733 128 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.686 128 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.686 128 G C 0.376 175.328 174.900 0.086 0.000 1.373 128 G CA 0.262 45.419 45.100 0.096 0.000 0.838 128 G HN 0.430 nan 8.290 nan 0.000 0.588 129 E N -0.492 119.744 120.200 0.060 0.000 2.051 129 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 129 E C 2.587 179.183 176.600 -0.007 0.000 0.991 129 E CA 2.017 58.427 56.400 0.017 0.000 0.799 129 E CB -0.128 29.573 29.700 0.002 0.000 0.748 129 E HN 0.524 nan 8.360 nan 0.000 0.449 130 V N 1.198 121.113 119.914 0.002 0.000 2.287 130 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 130 V C 2.544 178.629 176.094 -0.015 0.000 1.053 130 V CA 2.286 64.577 62.300 -0.015 0.000 1.027 130 V CB -0.533 31.284 31.823 -0.011 0.000 0.646 130 V HN 0.290 nan 8.190 nan 0.000 0.447 131 R N -1.075 119.442 120.500 0.029 0.000 2.073 131 R HA -0.119 4.220 4.340 -0.002 0.000 0.229 131 R C 2.249 178.629 176.300 0.133 0.000 1.120 131 R CA 1.630 57.776 56.100 0.078 0.000 0.967 131 R CB -0.425 29.967 30.300 0.154 0.000 0.862 131 R HN 0.392 nan 8.270 nan 0.000 0.436 132 M N 1.179 120.841 119.600 0.102 0.000 2.080 132 M HA -0.218 4.261 4.480 -0.002 0.000 0.260 132 M C 2.210 178.511 176.300 0.001 0.000 1.068 132 M CA 1.801 57.158 55.300 0.094 0.000 1.109 132 M CB -0.259 32.397 32.600 0.094 0.000 1.342 132 M HN -0.077 nan 8.290 nan 0.000 0.405 133 Q N 0.273 120.036 119.800 -0.062 0.000 2.061 133 Q HA -0.237 4.101 4.340 -0.002 0.000 0.204 133 Q C 2.078 178.013 176.000 -0.108 0.000 0.984 133 Q CA 2.485 58.230 55.803 -0.097 0.000 0.846 133 Q CB -0.395 28.286 28.738 -0.094 0.000 0.902 133 Q HN 0.627 nan 8.270 nan 0.000 0.421 134 K N -1.258 119.057 120.400 -0.140 0.000 2.032 134 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 134 K C 1.869 178.250 176.600 -0.365 0.000 1.048 134 K CA 1.663 57.798 56.287 -0.254 0.000 0.927 134 K CB -0.321 31.977 32.500 -0.337 0.000 0.712 134 K HN 0.289 nan 8.250 nan 0.000 0.441 135 Y N 1.145 121.269 120.300 -0.294 0.000 2.242 135 Y HA -0.110 4.438 4.550 -0.002 0.000 0.291 135 Y C 2.050 177.522 175.900 -0.714 0.000 1.137 135 Y CA 1.036 58.760 58.100 -0.626 0.000 1.181 135 Y CB -0.087 37.948 38.460 -0.708 0.000 0.989 135 Y HN 0.025 nan 8.280 nan 0.000 0.527 136 L N -0.088 121.017 121.223 -0.196 0.000 2.141 136 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 136 L C 2.459 179.349 176.870 0.034 0.000 1.094 136 L CA 1.513 56.341 54.840 -0.021 0.000 0.763 136 L CB -0.514 41.596 42.059 0.084 0.000 0.908 136 L HN 0.176 nan 8.230 nan 0.000 0.437 137 K N 0.972 121.347 120.400 -0.042 0.000 2.026 137 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 137 K C 2.137 178.745 176.600 0.013 0.000 1.048 137 K CA 1.442 57.719 56.287 -0.016 0.000 0.929 137 K CB 0.076 32.542 32.500 -0.057 0.000 0.713 137 K HN 0.155 nan 8.250 nan 0.000 0.439 138 K N -0.375 119.990 120.400 -0.058 0.000 2.103 138 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 138 K C 1.791 178.563 176.600 0.287 0.000 1.048 138 K CA 1.308 57.616 56.287 0.034 0.000 0.930 138 K CB -0.120 32.344 32.500 -0.060 0.000 0.716 138 K HN 0.136 nan 8.250 nan 0.000 0.444 139 F N 1.225 121.273 119.950 0.163 0.000 2.780 139 F HA 0.091 4.617 4.527 -0.002 0.000 0.299 139 F C 0.678 176.615 175.800 0.229 0.000 1.146 139 F CA -0.245 57.907 58.000 0.254 0.000 1.428 139 F CB -0.780 38.423 39.000 0.340 0.000 1.115 139 F HN -0.185 nan 8.300 nan 0.000 0.583 140 S N -0.089 115.798 115.700 0.310 0.000 3.550 140 S HA -0.302 4.167 4.470 -0.002 0.000 0.372 140 S C -0.156 174.558 174.600 0.189 0.000 0.966 140 S CA 0.140 58.456 58.200 0.193 0.000 1.229 140 S CB -2.437 60.844 63.200 0.135 0.000 0.917 140 S HN 0.483 nan 8.310 nan 0.000 0.496 141 Y N 2.217 122.574 120.300 0.095 0.000 2.595 141 Y HA 0.452 5.002 4.550 -0.001 0.000 0.347 141 Y C 1.147 177.065 175.900 0.031 0.000 1.025 141 Y CA 1.013 59.121 58.100 0.012 0.000 1.295 141 Y CB -0.192 38.266 38.460 -0.002 0.000 1.147 141 Y HN 0.684 nan 8.280 nan 0.000 0.515 142 G N 4.729 113.390 108.800 -0.231 0.000 2.564 142 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.273 142 G HA3 -0.457 3.502 3.960 -0.002 0.000 0.273 142 G C 0.709 175.609 174.900 0.000 0.000 1.242 142 G CA 0.462 45.484 45.100 -0.130 0.000 0.951 142 G HN 0.920 nan 8.290 nan 0.000 0.564 143 N N 0.962 119.679 118.700 0.028 0.000 2.521 143 N HA 0.011 4.750 4.740 -0.002 0.000 0.188 143 N C 1.207 176.745 175.510 0.045 0.000 1.146 143 N CA 1.480 54.550 53.050 0.032 0.000 0.893 143 N CB -0.155 38.348 38.487 0.026 0.000 0.975 143 N HN 1.051 nan 8.380 nan 0.000 0.451 144 Q N -1.353 118.499 119.800 0.086 0.000 2.468 144 Q HA -0.269 4.070 4.340 -0.002 0.000 0.256 144 Q C -0.972 175.031 176.000 0.005 0.000 0.984 144 Q CA 0.890 56.738 55.803 0.074 0.000 1.110 144 Q CB -2.485 26.282 28.738 0.048 0.000 1.527 144 Q HN 0.715 nan 8.270 nan 0.000 0.535 145 N N 0.872 119.580 118.700 0.014 0.000 2.462 145 N HA 0.381 5.120 4.740 -0.002 0.000 0.242 145 N C 0.736 176.194 175.510 -0.087 0.000 1.010 145 N CA -0.196 52.838 53.050 -0.027 0.000 0.939 145 N CB 0.515 39.008 38.487 0.010 0.000 1.127 145 N HN 0.367 nan 8.380 nan 0.000 0.509 146 I N 0.363 120.788 120.570 -0.242 0.000 3.891 146 I HA 0.320 4.489 4.170 -0.002 0.000 0.331 146 I C -0.244 175.743 176.117 -0.216 0.000 1.406 146 I CA -0.555 60.409 61.300 -0.560 0.000 1.139 146 I CB 0.232 37.607 38.000 -1.041 0.000 1.056 146 I HN 0.173 nan 8.210 nan 0.000 0.399 147 S N 1.775 117.437 115.700 -0.062 0.000 2.568 147 S HA 0.468 4.936 4.470 -0.002 0.000 0.282 147 S C 1.219 175.861 174.600 0.071 0.000 1.338 147 S CA 0.495 58.697 58.200 0.003 0.000 1.045 147 S CB 1.044 64.244 63.200 0.001 0.000 0.873 147 S HN 0.822 nan 8.310 nan 0.000 0.516 148 G N 0.303 109.139 108.800 0.060 0.000 2.205 148 G HA2 0.323 4.282 3.960 -0.002 0.000 0.180 148 G HA3 0.323 4.282 3.960 -0.002 0.000 0.180 148 G C 0.394 175.326 174.900 0.053 0.000 1.004 148 G CA -0.238 44.893 45.100 0.052 0.000 0.670 148 G HN 1.811 nan 8.290 nan 0.000 0.496 149 G N -1.218 107.639 108.800 0.095 0.000 3.055 149 G HA2 0.256 4.214 3.960 -0.002 0.000 0.685 149 G HA3 0.256 4.214 3.960 -0.002 0.000 0.685 149 G C 0.417 175.448 174.900 0.220 0.000 1.212 149 G CA -0.034 45.123 45.100 0.096 0.000 0.822 149 G HN 1.354 nan 8.290 nan 0.000 0.610 150 I N 0.901 121.610 120.570 0.231 0.000 2.423 150 I HA -0.039 4.130 4.170 -0.002 0.000 0.254 150 I C 2.012 178.398 176.117 0.449 0.000 1.151 150 I CA 2.485 64.019 61.300 0.391 0.000 1.421 150 I CB 0.053 38.203 38.000 0.251 0.000 1.079 150 I HN 0.639 nan 8.210 nan 0.000 0.431 151 D N -0.449 120.057 120.400 0.176 0.000 2.368 151 D HA -0.008 4.631 4.640 -0.002 0.000 0.218 151 D C 1.026 177.022 176.300 -0.506 0.000 1.112 151 D CA 0.170 54.191 54.000 0.036 0.000 0.834 151 D CB -0.333 40.508 40.800 0.069 0.000 0.953 151 D HN 0.583 nan 8.370 nan 0.000 0.505 152 K N -0.355 119.703 120.400 -0.571 0.000 2.608 152 K HA 0.115 4.434 4.320 -0.002 0.000 0.209 152 K C 0.991 177.166 176.600 -0.708 0.000 1.369 152 K CA -0.398 55.385 56.287 -0.840 0.000 1.029 152 K CB -0.869 31.371 32.500 -0.434 0.000 1.139 152 K HN 0.056 nan 8.250 nan 0.000 0.623 153 F N 1.496 121.248 119.950 -0.329 0.000 2.202 153 F HA -0.070 4.455 4.527 -0.002 0.000 0.301 153 F C 1.737 177.454 175.800 -0.138 0.000 1.082 153 F CA 0.726 58.640 58.000 -0.142 0.000 1.313 153 F CB -0.894 38.096 39.000 -0.016 0.000 1.024 153 F HN 0.230 nan 8.300 nan 0.000 0.495 154 W N 0.282 121.130 121.300 -0.753 0.000 3.139 154 W HA 0.383 5.041 4.660 -0.003 0.000 0.260 154 W C 0.889 177.271 176.519 -0.229 0.000 1.312 154 W CA 0.023 57.055 57.345 -0.522 0.000 1.606 154 W CB -0.672 28.184 29.460 -1.007 0.000 1.118 154 W HN 0.056 nan 8.180 nan 0.000 0.675 155 L N 0.906 121.715 121.223 -0.691 0.000 2.362 155 L HA 0.199 4.538 4.340 -0.002 0.000 0.204 155 L C 2.231 178.958 176.870 -0.238 0.000 1.060 155 L CA 1.394 55.952 54.840 -0.470 0.000 0.827 155 L CB -0.187 41.465 42.059 -0.679 0.000 1.027 155 L HN 0.152 nan 8.230 nan 0.000 0.474 156 E N -0.796 119.261 120.200 -0.239 0.000 2.712 156 E HA 0.211 4.560 4.350 -0.002 0.000 0.221 156 E C 0.847 177.404 176.600 -0.071 0.000 0.943 156 E CA 0.135 56.460 56.400 -0.126 0.000 1.259 156 E CB 0.312 29.934 29.700 -0.131 0.000 1.167 156 E HN 0.146 nan 8.360 nan 0.000 0.569 157 G N 0.897 109.660 108.800 -0.063 0.000 2.714 157 G HA2 0.083 4.042 3.960 -0.002 0.000 0.197 157 G HA3 0.083 4.042 3.960 -0.002 0.000 0.197 157 G C 0.578 175.512 174.900 0.056 0.000 1.449 157 G CA -0.159 44.951 45.100 0.017 0.000 1.065 157 G HN -0.019 nan 8.290 nan 0.000 0.575 158 Q N -0.993 118.860 119.800 0.089 0.000 2.319 158 Q HA 0.209 4.547 4.340 -0.002 0.000 0.202 158 Q C 0.403 176.463 176.000 0.100 0.000 0.896 158 Q CA -0.486 55.361 55.803 0.073 0.000 0.942 158 Q CB 0.246 29.012 28.738 0.047 0.000 1.083 158 Q HN 0.257 nan 8.270 nan 0.000 0.510 159 L N 2.249 123.569 121.223 0.163 0.000 2.410 159 L HA 0.150 4.489 4.340 -0.002 0.000 0.273 159 L C -0.473 176.504 176.870 0.178 0.000 1.152 159 L CA 0.634 55.592 54.840 0.196 0.000 0.855 159 L CB 0.341 42.596 42.059 0.326 0.000 1.129 159 L HN -0.106 nan 8.230 nan 0.000 0.463 160 R N 6.114 126.703 120.500 0.148 0.000 2.673 160 R HA 0.620 4.959 4.340 -0.002 0.000 0.281 160 R C -1.417 174.942 176.300 0.099 0.000 0.991 160 R CA -0.699 55.484 56.100 0.139 0.000 0.896 160 R CB 1.965 32.306 30.300 0.068 0.000 1.201 160 R HN 0.796 nan 8.270 nan 0.000 0.457 161 I N 0.479 121.136 120.570 0.146 0.000 2.752 161 I HA 0.303 4.472 4.170 -0.002 0.000 0.295 161 I C -0.291 175.983 176.117 0.262 0.000 1.219 161 I CA -0.371 60.954 61.300 0.042 0.000 1.030 161 I CB 2.360 40.200 38.000 -0.267 0.000 1.259 161 I HN 0.803 nan 8.210 nan 0.000 0.423 162 S N 5.113 120.920 115.700 0.180 0.000 2.672 162 S HA 0.584 5.053 4.470 -0.002 0.000 0.276 162 S C 1.068 175.900 174.600 0.386 0.000 1.207 162 S CA 0.051 58.426 58.200 0.292 0.000 1.002 162 S CB 1.782 65.066 63.200 0.140 0.000 0.998 162 S HN 0.843 nan 8.310 nan 0.000 0.542 163 A N 1.365 124.448 122.820 0.439 0.000 1.908 163 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 163 A C 2.127 179.850 177.584 0.231 0.000 1.181 163 A CA 1.750 54.039 52.037 0.420 0.000 0.627 163 A CB -1.389 17.803 19.000 0.321 0.000 0.818 163 A HN 0.819 nan 8.150 nan 0.000 0.445 164 V N 0.521 120.530 119.914 0.159 0.000 2.295 164 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 164 V C 2.346 178.476 176.094 0.060 0.000 1.049 164 V CA 2.323 64.679 62.300 0.094 0.000 1.024 164 V CB -1.075 30.790 31.823 0.070 0.000 0.648 164 V HN 0.789 nan 8.190 nan 0.000 0.447 165 N N -0.817 117.912 118.700 0.048 0.000 2.166 165 N HA -0.211 4.528 4.740 -0.002 0.000 0.186 165 N C 2.001 177.503 175.510 -0.014 0.000 1.019 165 N CA 0.900 53.945 53.050 -0.007 0.000 0.856 165 N CB 0.026 38.476 38.487 -0.062 0.000 0.993 165 N HN 0.478 nan 8.380 nan 0.000 0.426 166 Q N 0.357 120.158 119.800 0.002 0.000 2.030 166 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 166 Q C 2.443 178.485 176.000 0.069 0.000 0.986 166 Q CA 1.850 57.663 55.803 0.018 0.000 0.843 166 Q CB -0.519 28.229 28.738 0.016 0.000 0.904 166 Q HN 0.512 nan 8.270 nan 0.000 0.420 167 V N -1.348 118.596 119.914 0.050 0.000 2.407 167 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 167 V C 1.859 177.856 176.094 -0.162 0.000 1.055 167 V CA 1.866 64.158 62.300 -0.013 0.000 1.049 167 V CB -0.789 31.066 31.823 0.054 0.000 0.662 167 V HN 0.212 nan 8.190 nan 0.000 0.455 168 E N 0.237 120.382 120.200 -0.092 0.000 2.058 168 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 168 E C 1.931 178.445 176.600 -0.143 0.000 0.997 168 E CA 1.777 58.098 56.400 -0.132 0.000 0.801 168 E CB -0.373 29.300 29.700 -0.044 0.000 0.746 168 E HN 0.703 nan 8.360 nan 0.000 0.450 169 F N 1.431 121.270 119.950 -0.184 0.000 2.102 169 F HA -0.171 4.355 4.527 -0.003 0.000 0.298 169 F C 1.872 177.515 175.800 -0.262 0.000 1.105 169 F CA 1.327 59.227 58.000 -0.166 0.000 1.239 169 F CB -0.168 38.796 39.000 -0.061 0.000 0.991 169 F HN -0.088 nan 8.300 nan 0.000 0.474 170 L N 0.099 121.117 121.223 -0.342 0.000 2.093 170 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 170 L C 2.526 178.912 176.870 -0.808 0.000 1.085 170 L CA 1.776 56.301 54.840 -0.524 0.000 0.755 170 L CB -0.855 41.117 42.059 -0.145 0.000 0.904 170 L HN 0.266 nan 8.230 nan 0.000 0.435 171 E N 0.083 119.687 120.200 -0.994 0.000 2.077 171 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 171 E C 2.211 178.428 176.600 -0.637 0.000 0.989 171 E CA 1.556 57.194 56.400 -1.268 0.000 0.800 171 E CB 0.122 29.041 29.700 -1.301 0.000 0.746 171 E HN 0.373 nan 8.360 nan 0.000 0.452 172 S N 0.845 116.224 115.700 -0.535 0.000 2.370 172 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 172 S C 1.836 176.144 174.600 -0.486 0.000 1.033 172 S CA 1.098 59.047 58.200 -0.417 0.000 1.011 172 S CB -0.379 62.620 63.200 -0.335 0.000 0.852 172 S HN 0.284 nan 8.310 nan 0.000 0.457 173 L N 1.052 121.865 121.223 -0.684 0.000 1.989 173 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 173 L C 2.056 178.611 176.870 -0.525 0.000 1.071 173 L CA 1.870 56.321 54.840 -0.650 0.000 0.749 173 L CB -1.171 40.419 42.059 -0.782 0.000 0.890 173 L HN 0.390 nan 8.230 nan 0.000 0.431 174 Y N -0.010 119.829 120.300 -0.769 0.000 2.151 174 Y HA -0.224 4.325 4.550 -0.002 0.000 0.284 174 Y C 1.997 177.689 175.900 -0.347 0.000 1.166 174 Y CA 2.018 59.722 58.100 -0.659 0.000 1.163 174 Y CB -0.364 37.668 38.460 -0.715 0.000 0.974 174 Y HN 0.235 nan 8.280 nan 0.000 0.511 175 L N 0.974 121.955 121.223 -0.404 0.000 2.599 175 L HA -0.049 4.289 4.340 -0.002 0.000 0.230 175 L C 0.295 176.988 176.870 -0.295 0.000 1.141 175 L CA 0.565 55.191 54.840 -0.356 0.000 0.877 175 L CB -0.565 41.385 42.059 -0.182 0.000 1.009 175 L HN 0.318 nan 8.230 nan 0.000 0.447 176 N N 0.379 118.896 118.700 -0.305 0.000 2.714 176 N HA -0.232 4.507 4.740 -0.002 0.000 0.250 176 N C 0.661 176.066 175.510 -0.174 0.000 1.117 176 N CA 0.977 53.892 53.050 -0.226 0.000 0.719 176 N CB -1.064 37.314 38.487 -0.181 0.000 1.081 176 N HN 0.482 nan 8.380 nan 0.000 0.557 177 K N 0.093 120.378 120.400 -0.192 0.000 2.404 177 K HA 0.214 4.533 4.320 -0.002 0.000 0.194 177 K C 0.903 177.438 176.600 -0.108 0.000 1.023 177 K CA 0.068 56.274 56.287 -0.134 0.000 1.094 177 K CB 0.389 32.809 32.500 -0.133 0.000 0.841 177 K HN 0.227 nan 8.250 nan 0.000 0.523 178 L N 0.778 121.901 121.223 -0.166 0.000 2.473 178 L HA 0.014 4.353 4.340 -0.002 0.000 0.268 178 L C 0.979 177.892 176.870 0.072 0.000 1.215 178 L CA -0.154 54.622 54.840 -0.106 0.000 0.823 178 L CB 0.747 42.569 42.059 -0.395 0.000 1.099 178 L HN -0.054 nan 8.230 nan 0.000 0.483 179 S N 1.459 117.328 115.700 0.282 0.000 4.175 179 S HA 0.460 4.929 4.470 -0.002 0.000 0.193 179 S C -0.127 174.688 174.600 0.359 0.000 1.373 179 S CA -0.214 58.154 58.200 0.280 0.000 0.908 179 S CB -0.913 62.437 63.200 0.250 0.000 1.547 179 S HN 0.616 nan 8.310 nan 0.000 0.440 180 A N 1.629 124.578 122.820 0.215 0.000 2.602 180 A HA 0.737 5.056 4.320 -0.002 0.000 0.290 180 A C 0.013 177.637 177.584 0.066 0.000 1.114 180 A CA -0.697 51.443 52.037 0.171 0.000 0.683 180 A CB 0.656 19.747 19.000 0.151 0.000 1.281 180 A HN 0.787 nan 8.150 nan 0.000 0.416 181 S N 0.183 115.909 115.700 0.044 0.000 2.573 181 S HA 0.144 4.612 4.470 -0.002 0.000 0.277 181 S C 0.982 175.571 174.600 -0.017 0.000 1.346 181 S CA 0.627 58.834 58.200 0.011 0.000 1.034 181 S CB 0.800 64.004 63.200 0.008 0.000 0.879 181 S HN 0.983 nan 8.310 nan 0.000 0.528 182 K N 1.485 121.867 120.400 -0.029 0.000 2.063 182 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 182 K C 2.057 178.630 176.600 -0.046 0.000 1.048 182 K CA 1.847 58.103 56.287 -0.051 0.000 0.928 182 K CB -0.318 32.150 32.500 -0.053 0.000 0.713 182 K HN 0.833 nan 8.250 nan 0.000 0.442 183 E N 0.119 120.300 120.200 -0.032 0.000 2.070 183 E HA -0.220 4.128 4.350 -0.002 0.000 0.197 183 E C 1.739 178.321 176.600 -0.031 0.000 1.004 183 E CA 1.544 57.926 56.400 -0.029 0.000 0.805 183 E CB 0.029 29.715 29.700 -0.024 0.000 0.744 183 E HN 0.380 nan 8.360 nan 0.000 0.451 184 N N 0.326 119.009 118.700 -0.028 0.000 2.188 184 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 184 N C 1.726 177.214 175.510 -0.036 0.000 1.018 184 N CA 0.923 53.956 53.050 -0.027 0.000 0.858 184 N CB -0.148 38.327 38.487 -0.020 0.000 0.989 184 N HN 0.293 nan 8.380 nan 0.000 0.426 185 Q N 0.380 120.146 119.800 -0.056 0.000 2.079 185 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 185 Q C 2.170 178.140 176.000 -0.049 0.000 0.974 185 Q CA 0.778 56.529 55.803 -0.087 0.000 0.840 185 Q CB -0.098 28.557 28.738 -0.139 0.000 0.898 185 Q HN 0.333 nan 8.270 nan 0.000 0.430 186 L N 0.309 121.509 121.223 -0.039 0.000 2.046 186 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 186 L C 2.311 179.195 176.870 0.023 0.000 1.077 186 L CA 1.057 55.894 54.840 -0.007 0.000 0.747 186 L CB -0.408 41.642 42.059 -0.015 0.000 0.896 186 L HN 0.254 nan 8.230 nan 0.000 0.432 187 I N -0.915 119.657 120.570 0.004 0.000 2.163 187 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 187 I C 2.399 178.542 176.117 0.045 0.000 1.085 187 I CA 1.236 62.541 61.300 0.008 0.000 1.347 187 I CB -0.281 37.708 38.000 -0.019 0.000 1.044 187 I HN 0.029 nan 8.210 nan 0.000 0.408 188 V N 0.601 120.541 119.914 0.044 0.000 2.358 188 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 188 V C 2.392 178.564 176.094 0.131 0.000 1.047 188 V CA 1.684 64.027 62.300 0.071 0.000 1.035 188 V CB -0.678 31.166 31.823 0.035 0.000 0.658 188 V HN 0.366 nan 8.190 nan 0.000 0.452 189 K N -0.012 120.483 120.400 0.157 0.000 2.032 189 K HA -0.257 4.062 4.320 -0.002 0.000 0.209 189 K C 2.260 179.056 176.600 0.326 0.000 1.048 189 K CA 1.947 58.409 56.287 0.292 0.000 0.927 189 K CB -0.189 32.465 32.500 0.257 0.000 0.712 189 K HN 0.540 nan 8.250 nan 0.000 0.441 190 E N 0.518 120.842 120.200 0.208 0.000 2.110 190 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 190 E C 1.842 178.507 176.600 0.108 0.000 0.988 190 E CA 0.947 57.442 56.400 0.158 0.000 0.804 190 E CB -0.015 29.747 29.700 0.103 0.000 0.745 190 E HN 0.327 nan 8.360 nan 0.000 0.458 191 A N 0.647 123.531 122.820 0.107 0.000 2.019 191 A HA -0.097 4.221 4.320 -0.002 0.000 0.219 191 A C 2.005 179.637 177.584 0.079 0.000 1.164 191 A CA 0.804 52.896 52.037 0.092 0.000 0.644 191 A CB -0.366 18.697 19.000 0.105 0.000 0.805 191 A HN 0.307 nan 8.150 nan 0.000 0.449 192 L N 0.010 121.290 121.223 0.095 0.000 2.599 192 L HA 0.053 4.392 4.340 -0.002 0.000 0.230 192 L C 0.149 176.982 176.870 -0.063 0.000 1.141 192 L CA -0.392 54.476 54.840 0.046 0.000 0.877 192 L CB -0.035 42.061 42.059 0.062 0.000 1.009 192 L HN 0.054 nan 8.230 nan 0.000 0.447 193 V N 0.918 120.758 119.914 -0.124 0.000 2.540 193 V HA -0.075 4.044 4.120 -0.002 0.000 0.297 193 V C 1.444 177.457 176.094 -0.135 0.000 1.024 193 V CA 1.260 63.373 62.300 -0.312 0.000 1.105 193 V CB 0.867 32.522 31.823 -0.280 0.000 0.938 193 V HN 0.498 nan 8.190 nan 0.000 0.482 194 T N 0.664 115.150 114.554 -0.114 0.000 2.954 194 T HA 0.274 4.623 4.350 -0.002 0.000 0.252 194 T C 0.287 175.000 174.700 0.021 0.000 0.983 194 T CA -0.062 62.043 62.100 0.008 0.000 0.941 194 T CB 0.466 69.406 68.868 0.120 0.000 1.141 194 T HN 0.610 nan 8.240 nan 0.000 0.500 195 E N 0.247 120.443 120.200 -0.006 0.000 2.304 195 E HA 0.623 4.971 4.350 -0.002 0.000 0.277 195 E C -1.917 174.656 176.600 -0.045 0.000 0.898 195 E CA -0.872 55.537 56.400 0.016 0.000 0.764 195 E CB 2.083 31.857 29.700 0.124 0.000 1.216 195 E HN 0.377 nan 8.360 nan 0.000 0.419 196 A N 2.706 125.468 122.820 -0.096 0.000 2.343 196 A HA 0.904 5.222 4.320 -0.002 0.000 0.316 196 A C -1.062 176.372 177.584 -0.249 0.000 1.104 196 A CA -0.040 51.905 52.037 -0.153 0.000 0.768 196 A CB 1.551 20.486 19.000 -0.108 0.000 1.213 196 A HN 0.609 nan 8.150 nan 0.000 0.456 197 A N 2.852 125.434 122.820 -0.396 0.000 2.527 197 A HA 0.865 5.183 4.320 -0.002 0.000 0.293 197 A C -2.405 174.997 177.584 -0.302 0.000 1.117 197 A CA -1.529 50.221 52.037 -0.478 0.000 0.723 197 A CB 0.734 19.107 19.000 -1.045 0.000 1.313 197 A HN 0.437 nan 8.150 nan 0.000 0.411 198 P HA -0.101 nan 4.420 nan 0.000 0.220 198 P C 0.805 178.067 177.300 -0.063 0.000 1.148 198 P CA 1.474 64.513 63.100 -0.100 0.000 0.803 198 P CB 0.333 31.994 31.700 -0.064 0.000 0.782 199 E N -0.963 119.192 120.200 -0.074 0.000 2.476 199 E HA 0.010 4.359 4.350 -0.002 0.000 0.199 199 E C 0.028 176.727 176.600 0.165 0.000 1.021 199 E CA 0.009 56.443 56.400 0.055 0.000 0.907 199 E CB -0.272 29.498 29.700 0.116 0.000 0.974 199 E HN 0.384 nan 8.360 nan 0.000 0.489 200 Y N -1.432 118.887 120.300 0.031 0.000 2.592 200 Y HA 0.653 5.202 4.550 -0.001 0.000 0.334 200 Y C -1.873 174.039 175.900 0.020 0.000 1.136 200 Y CA -1.800 56.324 58.100 0.039 0.000 1.042 200 Y CB 0.946 39.429 38.460 0.038 0.000 1.325 200 Y HN -0.138 nan 8.280 nan 0.000 0.457 201 L N 3.266 124.635 121.223 0.243 0.000 2.381 201 L HA 0.789 5.128 4.340 -0.002 0.000 0.274 201 L C -1.449 175.480 176.870 0.098 0.000 0.988 201 L CA -0.884 54.014 54.840 0.097 0.000 0.824 201 L CB 2.015 44.114 42.059 0.068 0.000 1.263 201 L HN 0.694 nan 8.230 nan 0.000 0.410 202 V N 4.447 124.368 119.914 0.012 0.000 2.394 202 V HA 0.419 4.538 4.120 -0.002 0.000 0.282 202 V C -0.748 175.142 176.094 -0.339 0.000 1.031 202 V CA -0.610 61.663 62.300 -0.044 0.000 0.881 202 V CB 1.190 33.081 31.823 0.113 0.000 0.982 202 V HN 0.703 nan 8.190 nan 0.000 0.451 203 H N 2.311 121.052 119.070 -0.549 0.000 2.481 203 H HA 0.773 5.328 4.556 -0.002 0.000 0.333 203 H C 0.084 175.062 175.328 -0.584 0.000 1.066 203 H CA -0.125 55.475 56.048 -0.746 0.000 1.209 203 H CB 1.731 30.456 29.762 -1.730 0.000 1.445 203 H HN 0.833 nan 8.280 nan 0.000 0.488 204 S N 2.113 117.703 115.700 -0.183 0.000 2.588 204 S HA 0.707 5.176 4.470 -0.002 0.000 0.269 204 S C -1.349 173.291 174.600 0.066 0.000 1.157 204 S CA -1.122 57.005 58.200 -0.121 0.000 0.824 204 S CB 2.588 65.780 63.200 -0.013 0.000 1.126 204 S HN 0.458 nan 8.310 nan 0.000 0.464 205 K N 1.071 121.536 120.400 0.110 0.000 2.535 205 K HA 0.605 4.923 4.320 -0.002 0.000 0.251 205 K C -0.550 176.298 176.600 0.414 0.000 0.942 205 K CA -0.045 56.375 56.287 0.222 0.000 0.798 205 K CB 1.910 34.468 32.500 0.097 0.000 1.267 205 K HN 1.019 nan 8.250 nan 0.000 0.434 206 T N -0.131 114.694 114.554 0.452 0.000 2.874 206 T HA 0.843 5.192 4.350 -0.002 0.000 0.281 206 T C 0.390 175.316 174.700 0.377 0.000 0.994 206 T CA -0.449 61.938 62.100 0.478 0.000 1.015 206 T CB 1.524 70.584 68.868 0.321 0.000 1.028 206 T HN 0.622 nan 8.240 nan 0.000 0.523 207 G N -0.119 108.962 108.800 0.470 0.000 2.704 207 G HA2 0.601 4.560 3.960 -0.002 0.000 0.293 207 G HA3 0.601 4.560 3.960 -0.002 0.000 0.293 207 G C -2.152 173.100 174.900 0.586 0.000 1.421 207 G CA -0.827 44.557 45.100 0.474 0.000 0.870 207 G HN 0.770 nan 8.290 nan 0.000 0.492 208 F N 1.342 121.479 119.950 0.312 0.000 2.839 208 F HA 0.436 4.962 4.527 -0.003 0.000 0.344 208 F C 0.861 176.782 175.800 0.201 0.000 1.242 208 F CA -0.948 57.191 58.000 0.232 0.000 1.091 208 F CB 1.653 40.755 39.000 0.171 0.000 1.374 208 F HN 0.555 nan 8.300 nan 0.000 0.553 209 S N 3.124 118.778 115.700 -0.076 0.000 2.496 209 S HA 0.588 5.056 4.470 -0.002 0.000 0.224 209 S C 0.886 175.190 174.600 -0.493 0.000 0.996 209 S CA 0.496 58.589 58.200 -0.178 0.000 0.927 209 S CB -0.404 62.802 63.200 0.010 0.000 0.774 209 S HN 2.010 nan 8.310 nan 0.000 0.524 210 G N 0.196 108.316 108.800 -1.134 0.000 2.354 210 G HA2 0.021 3.979 3.960 -0.002 0.000 0.582 210 G HA3 0.021 3.979 3.960 -0.002 0.000 0.582 210 G C 0.163 174.855 174.900 -0.346 0.000 1.316 210 G CA -0.202 44.361 45.100 -0.895 0.000 0.995 210 G HN 1.035 nan 8.290 nan 0.000 0.573 211 V N -0.975 118.914 119.914 -0.041 0.000 3.406 211 V HA 0.518 4.637 4.120 -0.002 0.000 0.263 211 V C 2.243 178.374 176.094 0.061 0.000 1.172 211 V CA 1.713 64.089 62.300 0.127 0.000 1.140 211 V CB -0.804 31.112 31.823 0.155 0.000 0.784 211 V HN 2.909 nan 8.190 nan 0.000 0.467 212 G N 1.707 110.513 108.800 0.010 0.000 2.634 212 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.309 212 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.309 212 G C 0.304 175.218 174.900 0.024 0.000 1.265 212 G CA 1.714 46.822 45.100 0.014 0.000 0.998 212 G HN 1.553 nan 8.290 nan 0.000 0.551 213 T N -3.609 110.962 114.554 0.028 0.000 2.883 213 T HA 0.712 5.061 4.350 -0.002 0.000 0.284 213 T C 0.998 175.718 174.700 0.032 0.000 1.041 213 T CA 0.627 62.744 62.100 0.028 0.000 1.007 213 T CB 2.185 71.066 68.868 0.021 0.000 1.220 213 T HN 0.722 nan 8.240 nan 0.000 0.552 214 E N 0.190 120.407 120.200 0.028 0.000 2.077 214 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 214 E C 2.004 178.620 176.600 0.027 0.000 0.989 214 E CA 1.503 57.920 56.400 0.028 0.000 0.800 214 E CB -0.184 29.529 29.700 0.023 0.000 0.746 214 E HN 0.638 nan 8.360 nan 0.000 0.452 215 S N 0.176 115.890 115.700 0.024 0.000 2.414 215 S HA -0.017 4.452 4.470 -0.002 0.000 0.227 215 S C 0.292 174.908 174.600 0.027 0.000 1.022 215 S CA 0.608 58.821 58.200 0.022 0.000 0.958 215 S CB -0.006 63.205 63.200 0.018 0.000 0.797 215 S HN 0.223 nan 8.310 nan 0.000 0.493 216 N N 1.696 120.414 118.700 0.030 0.000 2.841 216 N HA 0.290 5.029 4.740 -0.002 0.000 0.257 216 N C -3.036 172.499 175.510 0.042 0.000 1.396 216 N CA -1.178 51.893 53.050 0.036 0.000 0.823 216 N CB 1.664 40.168 38.487 0.030 0.000 1.162 216 N HN 0.222 nan 8.380 nan 0.000 0.503 217 P HA 0.159 nan 4.420 nan 0.000 0.274 217 P C 0.606 177.941 177.300 0.059 0.000 1.246 217 P CA -0.105 63.027 63.100 0.053 0.000 0.795 217 P CB 0.801 32.530 31.700 0.049 0.000 1.006 218 G N -0.216 108.625 108.800 0.068 0.000 2.611 218 G HA2 0.389 4.347 3.960 -0.002 0.000 0.273 218 G HA3 0.389 4.347 3.960 -0.002 0.000 0.273 218 G C -0.826 174.112 174.900 0.063 0.000 1.305 218 G CA -0.360 44.779 45.100 0.065 0.000 1.010 218 G HN 0.488 nan 8.290 nan 0.000 0.509 219 V N -0.798 119.156 119.914 0.067 0.000 2.735 219 V HA 0.791 4.910 4.120 -0.002 0.000 0.310 219 V C -0.191 175.980 176.094 0.128 0.000 1.061 219 V CA -0.207 62.061 62.300 -0.053 0.000 0.913 219 V CB 1.643 33.336 31.823 -0.217 0.000 1.005 219 V HN 1.296 nan 8.190 nan 0.000 0.428 220 A N 5.197 128.046 122.820 0.048 0.000 2.374 220 A HA 0.916 5.234 4.320 -0.002 0.000 0.317 220 A C -1.703 175.977 177.584 0.161 0.000 1.094 220 A CA -0.588 51.602 52.037 0.255 0.000 0.765 220 A CB 1.204 20.339 19.000 0.225 0.000 1.268 220 A HN 0.888 nan 8.150 nan 0.000 0.438 221 W N -0.219 121.279 121.300 0.330 0.000 2.882 221 W HA 0.669 5.328 4.660 -0.002 0.000 0.345 221 W C -1.093 175.767 176.519 0.567 0.000 1.125 221 W CA 0.009 57.596 57.345 0.405 0.000 1.167 221 W CB 1.859 31.516 29.460 0.328 0.000 1.431 221 W HN 0.722 nan 8.180 nan 0.000 0.543 222 W N 3.772 125.525 121.300 0.754 0.000 3.132 222 W HA 0.590 5.248 4.660 -0.003 0.000 0.337 222 W C -1.651 175.277 176.519 0.680 0.000 1.082 222 W CA -1.493 56.204 57.345 0.586 0.000 1.242 222 W CB 0.914 30.638 29.460 0.440 0.000 1.354 222 W HN 0.312 nan 8.180 nan 0.000 0.461 223 V N 4.333 124.368 119.914 0.202 0.000 2.962 223 V HA 1.093 5.212 4.120 -0.002 0.000 0.313 223 V C -0.134 175.516 176.094 -0.740 0.000 1.099 223 V CA -0.094 62.101 62.300 -0.175 0.000 0.971 223 V CB 1.283 33.111 31.823 0.007 0.000 1.028 223 V HN 1.297 nan 8.190 nan 0.000 0.430 224 G N 1.859 109.895 108.800 -1.274 0.000 2.360 224 G HA2 0.514 4.473 3.960 -0.002 0.000 0.276 224 G HA3 0.514 4.473 3.960 -0.002 0.000 0.276 224 G C -1.814 172.682 174.900 -0.674 0.000 1.256 224 G CA -0.049 44.504 45.100 -0.911 0.000 0.890 224 G HN 2.248 nan 8.290 nan 0.000 0.486 225 W N -1.057 120.015 121.300 -0.381 0.000 3.137 225 W HA 0.747 5.405 4.660 -0.002 0.000 0.324 225 W C -1.560 175.029 176.519 0.117 0.000 1.253 225 W CA -1.385 55.897 57.345 -0.104 0.000 1.183 225 W CB 1.377 30.732 29.460 -0.175 0.000 1.424 225 W HN 0.567 nan 8.180 nan 0.000 0.566 226 V N 2.203 122.259 119.914 0.237 0.000 2.444 226 V HA 0.316 4.435 4.120 -0.002 0.000 0.294 226 V C -0.610 175.593 176.094 0.182 0.000 1.022 226 V CA -0.939 61.465 62.300 0.174 0.000 0.850 226 V CB 1.331 33.229 31.823 0.124 0.000 0.992 226 V HN 0.614 nan 8.190 nan 0.000 0.426 227 E N 3.516 123.844 120.200 0.214 0.000 2.089 227 E HA 0.489 4.837 4.350 -0.002 0.000 0.284 227 E C -0.452 176.271 176.600 0.206 0.000 1.023 227 E CA -0.504 56.008 56.400 0.187 0.000 0.819 227 E CB 1.191 31.061 29.700 0.283 0.000 1.076 227 E HN 0.477 nan 8.360 nan 0.000 0.396 228 K N 4.511 125.016 120.400 0.174 0.000 2.579 228 K HA 0.143 4.461 4.320 -0.002 0.000 0.250 228 K C -0.361 176.331 176.600 0.153 0.000 0.952 228 K CA -0.254 56.160 56.287 0.211 0.000 0.857 228 K CB 0.290 32.939 32.500 0.248 0.000 1.123 228 K HN 0.519 nan 8.250 nan 0.000 0.433 229 E N 0.776 121.059 120.200 0.138 0.000 3.333 229 E HA -0.336 4.013 4.350 -0.002 0.000 0.342 229 E C 0.065 176.711 176.600 0.077 0.000 1.501 229 E CA 2.210 58.669 56.400 0.098 0.000 1.770 229 E CB -1.362 28.391 29.700 0.089 0.000 1.817 229 E HN 0.784 nan 8.360 nan 0.000 0.485 230 T N -0.903 113.682 114.554 0.052 0.000 3.122 230 T HA 0.237 4.586 4.350 -0.002 0.000 0.250 230 T C 0.331 175.024 174.700 -0.010 0.000 1.067 230 T CA 0.641 62.762 62.100 0.035 0.000 0.966 230 T CB 0.313 69.200 68.868 0.032 0.000 1.002 230 T HN 0.248 nan 8.240 nan 0.000 0.542 231 E N 0.937 121.111 120.200 -0.043 0.000 2.283 231 E HA 0.566 4.915 4.350 -0.002 0.000 0.267 231 E C -1.176 175.254 176.600 -0.284 0.000 1.045 231 E CA -0.822 55.458 56.400 -0.201 0.000 0.884 231 E CB 1.578 31.118 29.700 -0.266 0.000 1.106 231 E HN 0.135 nan 8.360 nan 0.000 0.408 232 V N 3.472 123.069 119.914 -0.528 0.000 2.638 232 V HA 0.375 4.494 4.120 -0.002 0.000 0.306 232 V C -1.319 174.230 176.094 -0.909 0.000 1.052 232 V CA -0.776 61.137 62.300 -0.645 0.000 0.885 232 V CB 1.265 32.550 31.823 -0.897 0.000 0.999 232 V HN 0.594 nan 8.190 nan 0.000 0.424 233 Y N 3.682 123.699 120.300 -0.473 0.000 2.328 233 Y HA 0.675 5.224 4.550 -0.003 0.000 0.336 233 Y C -0.371 175.322 175.900 -0.345 0.000 0.960 233 Y CA -0.681 57.226 58.100 -0.322 0.000 1.134 233 Y CB 1.508 39.920 38.460 -0.080 0.000 1.166 233 Y HN 0.514 nan 8.280 nan 0.000 0.464 234 F N 4.827 124.882 119.950 0.175 0.000 2.404 234 F HA 0.552 5.077 4.527 -0.003 0.000 0.339 234 F C -0.241 175.652 175.800 0.155 0.000 1.105 234 F CA -1.263 56.800 58.000 0.104 0.000 1.087 234 F CB 0.711 39.685 39.000 -0.043 0.000 1.143 234 F HN 0.324 nan 8.300 nan 0.000 0.491 235 F N 0.490 120.553 119.950 0.188 0.000 2.613 235 F HA 0.945 5.470 4.527 -0.003 0.000 0.310 235 F C -1.299 174.571 175.800 0.116 0.000 1.085 235 F CA -1.540 56.468 58.000 0.013 0.000 0.945 235 F CB 1.602 40.598 39.000 -0.007 0.000 1.298 235 F HN 0.601 nan 8.300 nan 0.000 0.455 236 A N 3.010 126.038 122.820 0.346 0.000 2.437 236 A HA 0.698 5.017 4.320 -0.002 0.000 0.293 236 A C -2.372 175.641 177.584 0.714 0.000 1.038 236 A CA -0.465 51.869 52.037 0.495 0.000 0.708 236 A CB 0.919 20.152 19.000 0.389 0.000 1.251 236 A HN 0.972 nan 8.150 nan 0.000 0.409 237 F N 3.398 123.794 119.950 0.743 0.000 2.520 237 F HA 0.703 5.229 4.527 -0.002 0.000 0.322 237 F C -0.314 175.717 175.800 0.385 0.000 1.103 237 F CA -0.420 57.973 58.000 0.656 0.000 0.926 237 F CB 1.839 41.238 39.000 0.666 0.000 1.154 237 F HN 0.773 nan 8.300 nan 0.000 0.453 238 N N 5.339 123.633 118.700 -0.678 0.000 2.416 238 N HA 0.717 5.456 4.740 -0.002 0.000 0.276 238 N C -1.606 173.307 175.510 -0.994 0.000 1.261 238 N CA -0.914 51.593 53.050 -0.905 0.000 0.790 238 N CB 2.006 39.607 38.487 -1.477 0.000 1.554 238 N HN 0.722 nan 8.380 nan 0.000 0.481 239 M N -1.569 117.657 119.600 -0.623 0.000 2.520 239 M HA 0.580 5.059 4.480 -0.002 0.000 0.283 239 M C -1.874 174.274 176.300 -0.253 0.000 1.237 239 M CA -0.903 54.195 55.300 -0.338 0.000 0.885 239 M CB 1.977 34.564 32.600 -0.020 0.000 1.727 239 M HN 0.178 nan 8.290 nan 0.000 0.468 240 D N 2.284 122.590 120.400 -0.157 0.000 2.382 240 D HA 0.550 5.189 4.640 -0.002 0.000 0.245 240 D C -1.031 175.274 176.300 0.009 0.000 1.120 240 D CA 0.361 54.319 54.000 -0.071 0.000 0.890 240 D CB 1.667 42.451 40.800 -0.027 0.000 1.201 240 D HN 0.688 nan 8.370 nan 0.000 0.433 241 I N 1.170 121.774 120.570 0.057 0.000 2.610 241 I HA 0.129 4.298 4.170 -0.002 0.000 0.289 241 I C -0.902 175.294 176.117 0.132 0.000 1.163 241 I CA -0.539 60.824 61.300 0.105 0.000 1.044 241 I CB 1.725 39.816 38.000 0.153 0.000 1.251 241 I HN 0.192 nan 8.210 nan 0.000 0.424 242 D N 3.958 124.417 120.400 0.098 0.000 2.500 242 D HA 0.182 4.821 4.640 -0.002 0.000 0.217 242 D C -0.406 175.948 176.300 0.090 0.000 1.159 242 D CA 0.009 54.065 54.000 0.092 0.000 0.828 242 D CB 0.189 41.024 40.800 0.059 0.000 1.039 242 D HN 0.352 nan 8.370 nan 0.000 0.512 243 N N 0.416 119.166 118.700 0.084 0.000 2.478 243 N HA 0.110 4.849 4.740 -0.002 0.000 0.291 243 N C 0.137 175.661 175.510 0.023 0.000 1.090 243 N CA -0.335 52.749 53.050 0.056 0.000 0.911 243 N CB 1.950 40.452 38.487 0.024 0.000 1.546 243 N HN -0.139 nan 8.380 nan 0.000 0.500 244 E N 0.689 120.909 120.200 0.033 0.000 2.267 244 E HA -0.163 4.185 4.350 -0.002 0.000 0.197 244 E C 1.095 177.621 176.600 -0.123 0.000 0.998 244 E CA 1.310 57.667 56.400 -0.072 0.000 0.830 244 E CB 0.145 29.851 29.700 0.009 0.000 0.751 244 E HN 0.749 nan 8.360 nan 0.000 0.491 245 S N 0.860 116.518 115.700 -0.069 0.000 2.442 245 S HA -0.089 4.380 4.470 -0.002 0.000 0.236 245 S C 1.653 176.196 174.600 -0.095 0.000 1.007 245 S CA 0.712 58.867 58.200 -0.075 0.000 0.965 245 S CB 0.049 63.221 63.200 -0.047 0.000 0.773 245 S HN 0.034 nan 8.310 nan 0.000 0.504 246 K N 0.662 121.005 120.400 -0.096 0.000 2.459 246 K HA 0.277 4.596 4.320 -0.002 0.000 0.193 246 K C 1.634 178.150 176.600 -0.141 0.000 1.030 246 K CA 0.002 56.232 56.287 -0.094 0.000 1.026 246 K CB -0.634 31.836 32.500 -0.050 0.000 0.809 246 K HN 0.336 nan 8.250 nan 0.000 0.504 247 L N 2.188 123.280 121.223 -0.218 0.000 2.043 247 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 247 L C -1.097 175.643 176.870 -0.216 0.000 1.075 247 L CA 1.946 56.612 54.840 -0.289 0.000 0.752 247 L CB -1.228 40.563 42.059 -0.446 0.000 0.891 247 L HN 0.063 nan 8.230 nan 0.000 0.432 248 P HA -0.144 nan 4.420 nan 0.000 0.221 248 P C 1.956 179.101 177.300 -0.258 0.000 1.145 248 P CA 1.128 64.094 63.100 -0.223 0.000 0.795 248 P CB -0.077 31.507 31.700 -0.193 0.000 0.775 249 L N -0.196 120.900 121.223 -0.212 0.000 2.191 249 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 249 L C 2.693 179.363 176.870 -0.333 0.000 1.103 249 L CA 1.252 55.949 54.840 -0.238 0.000 0.769 249 L CB -0.814 41.167 42.059 -0.130 0.000 0.908 249 L HN 0.083 nan 8.230 nan 0.000 0.438 250 R N 0.625 120.996 120.500 -0.215 0.000 2.152 250 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 250 R C 1.753 177.770 176.300 -0.473 0.000 1.117 250 R CA 1.300 57.311 56.100 -0.150 0.000 0.981 250 R CB -0.215 30.159 30.300 0.124 0.000 0.870 250 R HN 0.320 nan 8.270 nan 0.000 0.451 251 K N 0.589 120.620 120.400 -0.615 0.000 2.313 251 K HA 0.063 4.382 4.320 -0.002 0.000 0.197 251 K C 2.222 178.365 176.600 -0.762 0.000 1.061 251 K CA 0.828 56.534 56.287 -0.967 0.000 0.980 251 K CB 0.485 32.286 32.500 -1.166 0.000 0.888 251 K HN 0.259 nan 8.250 nan 0.000 0.502 252 S N 1.193 116.546 115.700 -0.579 0.000 2.371 252 S HA -0.074 4.395 4.470 -0.002 0.000 0.224 252 S C 2.045 176.327 174.600 -0.530 0.000 1.029 252 S CA 0.665 58.580 58.200 -0.475 0.000 0.978 252 S CB -0.457 62.533 63.200 -0.350 0.000 0.833 252 S HN 0.127 nan 8.310 nan 0.000 0.466 253 I N 2.995 123.173 120.570 -0.653 0.000 2.099 253 I HA -0.087 4.082 4.170 -0.002 0.000 0.239 253 I C -0.460 175.130 176.117 -0.879 0.000 1.066 253 I CA 1.355 62.202 61.300 -0.755 0.000 1.324 253 I CB -1.340 36.142 38.000 -0.864 0.000 1.037 253 I HN 0.289 nan 8.210 nan 0.000 0.401 254 P HA -0.110 nan 4.420 nan 0.000 0.218 254 P C 1.581 178.410 177.300 -0.784 0.000 1.149 254 P CA 1.564 63.941 63.100 -1.206 0.000 0.817 254 P CB -0.239 30.916 31.700 -0.908 0.000 0.785 255 T N 0.439 114.687 114.554 -0.510 0.000 2.708 255 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 255 T C 1.815 176.287 174.700 -0.379 0.000 1.037 255 T CA 1.427 63.313 62.100 -0.357 0.000 1.146 255 T CB -0.407 68.266 68.868 -0.325 0.000 0.865 255 T HN 0.251 nan 8.240 nan 0.000 0.435 256 K N 0.485 120.643 120.400 -0.404 0.000 2.057 256 K HA 0.008 4.326 4.320 -0.002 0.000 0.207 256 K C 2.203 178.592 176.600 -0.352 0.000 1.049 256 K CA 1.121 57.210 56.287 -0.329 0.000 0.931 256 K CB -0.324 31.997 32.500 -0.299 0.000 0.714 256 K HN 0.327 nan 8.250 nan 0.000 0.440 257 I N 0.879 121.140 120.570 -0.515 0.000 2.179 257 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 257 I C 2.445 178.277 176.117 -0.473 0.000 1.088 257 I CA 1.435 62.376 61.300 -0.599 0.000 1.357 257 I CB -0.169 37.206 38.000 -1.040 0.000 1.051 257 I HN 0.187 nan 8.210 nan 0.000 0.409 258 M N -0.308 119.007 119.600 -0.476 0.000 2.229 258 M HA -0.176 4.302 4.480 -0.002 0.000 0.264 258 M C 2.117 178.237 176.300 -0.301 0.000 1.063 258 M CA 1.560 56.639 55.300 -0.368 0.000 1.114 258 M CB -0.402 31.965 32.600 -0.388 0.000 1.387 258 M HN 0.191 nan 8.290 nan 0.000 0.420 259 E N 0.064 120.102 120.200 -0.271 0.000 2.058 259 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 259 E C 2.064 178.576 176.600 -0.146 0.000 0.997 259 E CA 1.667 57.949 56.400 -0.197 0.000 0.801 259 E CB -0.049 29.547 29.700 -0.173 0.000 0.746 259 E HN 0.390 nan 8.360 nan 0.000 0.450 260 S N 0.892 116.510 115.700 -0.137 0.000 2.382 260 S HA -0.126 4.342 4.470 -0.002 0.000 0.228 260 S C 1.571 176.151 174.600 -0.033 0.000 1.027 260 S CA 0.830 58.992 58.200 -0.064 0.000 0.991 260 S CB -0.110 63.075 63.200 -0.025 0.000 0.823 260 S HN 0.217 nan 8.310 nan 0.000 0.469 261 E N 0.346 120.507 120.200 -0.065 0.000 2.478 261 E HA 0.073 4.422 4.350 -0.002 0.000 0.198 261 E C 1.431 177.978 176.600 -0.089 0.000 1.046 261 E CA 0.544 56.921 56.400 -0.038 0.000 0.870 261 E CB -0.369 29.291 29.700 -0.066 0.000 0.818 261 E HN 0.587 nan 8.360 nan 0.000 0.527 262 G N 1.300 110.032 108.800 -0.112 0.000 2.143 262 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.248 262 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.248 262 G C 0.942 175.747 174.900 -0.158 0.000 0.991 262 G CA 0.570 45.610 45.100 -0.101 0.000 0.689 262 G HN 0.354 nan 8.290 nan 0.000 0.522 263 I N 0.151 120.555 120.570 -0.276 0.000 2.494 263 I HA 0.257 4.426 4.170 -0.002 0.000 0.250 263 I C 1.680 177.513 176.117 -0.473 0.000 1.112 263 I CA 1.332 62.398 61.300 -0.390 0.000 1.438 263 I CB -0.067 37.560 38.000 -0.621 0.000 1.111 263 I HN 0.514 nan 8.210 nan 0.000 0.431 264 I N -2.252 118.022 120.570 -0.494 0.000 3.206 264 I HA 0.834 5.003 4.170 -0.002 0.000 0.313 264 I C 0.267 176.216 176.117 -0.280 0.000 1.103 264 I CA -0.796 60.085 61.300 -0.698 0.000 0.985 264 I CB 1.474 39.064 38.000 -0.684 0.000 1.240 264 I HN 0.179 nan 8.210 nan 0.000 0.464 265 G N 0.000 108.752 108.800 -0.079 0.000 5.446 265 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 265 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 265 G CA 0.000 45.108 45.100 0.013 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925