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 2wlr_1_A DATA FIRST_RESID 4 DATA SEQUENCE AELAKPLTLD QLQQQNGKAI DTRPSAFYNG WPQTLNGPSG HELAALNLSA DATA SEQUENCE SWLDKXSTEQ LNAWIKQHNL KTDAPVALYG NDKDVDAVKT RLQKAGLTHI DATA SEQUENCE SILSDALSEP SRLQKLPHFE QLVYPQWLHD LQQGKEVTAK PAGDWKVIEA DATA SEQUENCE AWGAPKLYLI SHIPGADYID TNEVESEPLW NKVSDEQLKA XLAKHGIRHD DATA SEQUENCE TTVILYGRDV YAAARVAQIX LYAGVKDVRL LDGGWQTWSD AGLPVERGTP DATA SEQUENCE PKVKAEPDFG VKIPAQPQLX LDXEQARGLL HRQDASLVSI RSWPEFIGTT DATA SEQUENCE SGYSYIKPKG EIAGARWGHA GSDSTHXEDF HNPDGTXRSA DDITAXWKAW DATA SEQUENCE NIKPEQQVSF YXGTGWRASE TFXYARAXGW KNVSVYDGGW YEWSSDPKNP DATA SEQUENCE VATGERGP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.577 177.584 -0.012 0.000 1.274 4 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 4 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 5 E N 0.171 120.363 120.200 -0.012 0.000 2.409 5 E HA 0.388 4.737 4.350 -0.002 0.000 0.257 5 E C -0.469 176.127 176.600 -0.007 0.000 1.150 5 E CA -0.298 56.096 56.400 -0.010 0.000 0.942 5 E CB 0.565 30.259 29.700 -0.011 0.000 0.979 5 E HN 0.460 nan 8.360 nan 0.000 0.447 6 L N 1.840 123.062 121.223 -0.001 0.000 2.456 6 L HA 0.095 4.434 4.340 -0.002 0.000 0.272 6 L C 0.726 177.600 176.870 0.008 0.000 1.189 6 L CA -0.206 54.641 54.840 0.011 0.000 0.846 6 L CB 0.387 42.456 42.059 0.017 0.000 1.111 6 L HN 0.608 nan 8.230 nan 0.000 0.475 7 A N 3.596 126.426 122.820 0.017 0.000 2.275 7 A HA 0.157 4.476 4.320 -0.002 0.000 0.276 7 A C 0.103 177.702 177.584 0.026 0.000 1.232 7 A CA -0.248 51.784 52.037 -0.008 0.000 0.814 7 A CB 0.019 18.993 19.000 -0.043 0.000 1.145 7 A HN 0.794 nan 8.150 nan 0.000 0.508 8 K N 0.088 120.504 120.400 0.026 0.000 2.401 8 K HA 0.368 4.686 4.320 -0.002 0.000 0.278 8 K C -2.751 173.888 176.600 0.065 0.000 1.018 8 K CA -1.060 55.249 56.287 0.038 0.000 0.981 8 K CB 0.005 32.522 32.500 0.028 0.000 0.933 8 K HN 0.261 nan 8.250 nan 0.000 0.477 9 P HA 0.025 nan 4.420 nan 0.000 0.269 9 P C -0.971 176.353 177.300 0.039 0.000 1.209 9 P CA -0.033 63.090 63.100 0.040 0.000 0.776 9 P CB 0.482 32.196 31.700 0.023 0.000 0.876 10 L N 1.331 122.574 121.223 0.034 0.000 2.386 10 L HA 0.449 4.787 4.340 -0.002 0.000 0.271 10 L C 0.860 177.734 176.870 0.007 0.000 0.993 10 L CA -0.745 54.108 54.840 0.022 0.000 0.819 10 L CB 2.184 44.254 42.059 0.019 0.000 1.294 10 L HN 0.365 nan 8.230 nan 0.000 0.414 11 T N -1.194 113.359 114.554 -0.002 0.000 2.788 11 T HA 0.179 4.527 4.350 -0.002 0.000 0.287 11 T C 0.957 175.646 174.700 -0.018 0.000 1.007 11 T CA -0.606 61.485 62.100 -0.015 0.000 1.005 11 T CB 1.148 70.005 68.868 -0.017 0.000 1.012 11 T HN 0.456 nan 8.240 nan 0.000 0.530 12 L N 0.690 121.894 121.223 -0.031 0.000 2.042 12 L HA -0.015 4.323 4.340 -0.002 0.000 0.210 12 L C 2.249 179.107 176.870 -0.020 0.000 1.076 12 L CA 2.293 57.116 54.840 -0.029 0.000 0.749 12 L CB -1.135 40.897 42.059 -0.047 0.000 0.893 12 L HN 0.983 nan 8.230 nan 0.000 0.432 13 D N -1.609 118.779 120.400 -0.020 0.000 2.117 13 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 13 D C 2.115 178.409 176.300 -0.010 0.000 0.987 13 D CA 1.386 55.377 54.000 -0.015 0.000 0.829 13 D CB 0.011 40.803 40.800 -0.015 0.000 0.961 13 D HN 0.512 nan 8.370 nan 0.000 0.460 14 Q N -0.606 119.188 119.800 -0.009 0.000 2.050 14 Q HA -0.139 4.199 4.340 -0.002 0.000 0.202 14 Q C 2.231 178.225 176.000 -0.010 0.000 0.980 14 Q CA 0.945 56.745 55.803 -0.005 0.000 0.840 14 Q CB -0.194 28.545 28.738 0.001 0.000 0.898 14 Q HN 0.321 nan 8.270 nan 0.000 0.424 15 L N 1.042 122.256 121.223 -0.014 0.000 2.042 15 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 15 L C 2.128 178.986 176.870 -0.020 0.000 1.076 15 L CA 1.873 56.700 54.840 -0.023 0.000 0.749 15 L CB -0.319 41.732 42.059 -0.013 0.000 0.893 15 L HN 0.188 nan 8.230 nan 0.000 0.432 16 Q N -1.335 118.458 119.800 -0.011 0.000 2.084 16 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 16 Q C 2.100 178.095 176.000 -0.009 0.000 0.978 16 Q CA 1.455 57.253 55.803 -0.008 0.000 0.844 16 Q CB -0.164 28.571 28.738 -0.006 0.000 0.898 16 Q HN 0.535 nan 8.270 nan 0.000 0.426 17 Q N 0.196 119.991 119.800 -0.008 0.000 2.369 17 Q HA -0.096 4.242 4.340 -0.002 0.000 0.206 17 Q C 0.927 176.924 176.000 -0.006 0.000 0.963 17 Q CA 1.064 56.864 55.803 -0.005 0.000 0.894 17 Q CB 0.269 29.005 28.738 -0.003 0.000 0.965 17 Q HN 0.517 nan 8.270 nan 0.000 0.475 18 Q N -0.020 119.773 119.800 -0.012 0.000 2.219 18 Q HA 0.082 4.421 4.340 -0.002 0.000 0.209 18 Q C -0.327 175.657 176.000 -0.027 0.000 0.854 18 Q CA -0.327 55.466 55.803 -0.017 0.000 0.960 18 Q CB 0.363 29.086 28.738 -0.025 0.000 1.116 18 Q HN 0.188 nan 8.270 nan 0.000 0.500 19 N N 0.501 119.188 118.700 -0.021 0.000 2.740 19 N HA -0.147 4.591 4.740 -0.002 0.000 0.248 19 N C -0.602 174.889 175.510 -0.031 0.000 1.062 19 N CA 0.903 53.941 53.050 -0.019 0.000 0.704 19 N CB -0.936 37.543 38.487 -0.013 0.000 0.968 19 N HN 0.460 nan 8.380 nan 0.000 0.547 20 G N -0.255 108.520 108.800 -0.041 0.000 2.531 20 G HA2 0.664 4.622 3.960 -0.002 0.000 0.313 20 G HA3 0.664 4.622 3.960 -0.002 0.000 0.313 20 G C -0.658 174.229 174.900 -0.022 0.000 1.238 20 G CA -0.613 44.453 45.100 -0.056 0.000 0.994 20 G HN 0.256 nan 8.290 nan 0.000 0.493 21 K N -0.509 119.882 120.400 -0.014 0.000 2.378 21 K HA 0.603 4.922 4.320 -0.002 0.000 0.252 21 K C -0.507 176.121 176.600 0.046 0.000 0.931 21 K CA -0.575 55.723 56.287 0.019 0.000 0.794 21 K CB 2.476 34.984 32.500 0.014 0.000 1.181 21 K HN 0.598 nan 8.250 nan 0.000 0.425 22 A N 3.385 126.259 122.820 0.089 0.000 2.310 22 A HA 0.650 4.968 4.320 -0.002 0.000 0.299 22 A C -0.440 177.226 177.584 0.137 0.000 1.147 22 A CA -0.568 51.562 52.037 0.155 0.000 0.818 22 A CB 0.187 19.332 19.000 0.242 0.000 1.096 22 A HN 0.706 nan 8.150 nan 0.000 0.495 23 I N 1.962 122.580 120.570 0.080 0.000 2.439 23 I HA 0.198 4.367 4.170 -0.002 0.000 0.285 23 I C -0.964 174.940 176.117 -0.355 0.000 1.021 23 I CA -0.604 60.661 61.300 -0.057 0.000 1.091 23 I CB 1.928 39.904 38.000 -0.040 0.000 1.242 23 I HN 0.594 nan 8.210 nan 0.000 0.439 24 D N 4.876 124.986 120.400 -0.482 0.000 2.339 24 D HA 0.087 4.726 4.640 -0.002 0.000 0.241 24 D C 1.094 177.059 176.300 -0.557 0.000 1.183 24 D CA -0.061 53.424 54.000 -0.858 0.000 0.859 24 D CB 1.437 42.044 40.800 -0.320 0.000 1.067 24 D HN 0.665 nan 8.370 nan 0.000 0.484 25 T N 0.978 115.213 114.554 -0.531 0.000 3.144 25 T HA 0.178 4.527 4.350 -0.002 0.000 0.249 25 T C 0.959 175.434 174.700 -0.375 0.000 1.089 25 T CA -0.216 61.627 62.100 -0.428 0.000 0.989 25 T CB 0.225 68.898 68.868 -0.326 0.000 0.992 25 T HN 0.191 nan 8.240 nan 0.000 0.540 26 R N 1.682 122.009 120.500 -0.289 0.000 2.577 26 R HA 0.435 4.773 4.340 -0.002 0.000 0.269 26 R C -2.624 173.550 176.300 -0.209 0.000 1.084 26 R CA -2.179 53.840 56.100 -0.135 0.000 1.163 26 R CB -0.123 30.215 30.300 0.064 0.000 1.100 26 R HN 0.152 nan 8.270 nan 0.000 0.547 27 P HA -0.079 nan 4.420 nan 0.000 0.269 27 P C 0.370 177.583 177.300 -0.146 0.000 1.217 27 P CA 0.230 63.210 63.100 -0.200 0.000 0.783 27 P CB 0.614 32.197 31.700 -0.195 0.000 0.898 28 S N 1.258 116.924 115.700 -0.057 0.000 2.419 28 S HA -0.184 4.285 4.470 -0.002 0.000 0.233 28 S C 1.883 176.507 174.600 0.039 0.000 1.016 28 S CA 1.041 59.285 58.200 0.073 0.000 0.974 28 S CB -1.335 61.987 63.200 0.204 0.000 0.786 28 S HN 0.462 nan 8.310 nan 0.000 0.492 29 A N 1.352 124.041 122.820 -0.219 0.000 1.917 29 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 29 A C 1.852 179.332 177.584 -0.172 0.000 1.182 29 A CA 1.661 53.518 52.037 -0.300 0.000 0.633 29 A CB -1.000 17.360 19.000 -1.067 0.000 0.819 29 A HN 0.573 nan 8.150 nan 0.000 0.448 30 F N -2.198 117.749 119.950 -0.006 0.000 2.187 30 F HA 0.008 4.533 4.527 -0.003 0.000 0.295 30 F C 2.161 178.003 175.800 0.070 0.000 1.091 30 F CA 0.456 58.464 58.000 0.012 0.000 1.308 30 F CB -1.352 37.632 39.000 -0.027 0.000 1.030 30 F HN 0.387 nan 8.300 nan 0.000 0.487 31 Y N 1.789 122.171 120.300 0.137 0.000 2.151 31 Y HA -0.293 4.255 4.550 -0.002 0.000 0.284 31 Y C 2.141 178.170 175.900 0.214 0.000 1.166 31 Y CA 1.896 60.084 58.100 0.147 0.000 1.163 31 Y CB -0.665 37.803 38.460 0.012 0.000 0.974 31 Y HN -0.037 nan 8.280 nan 0.000 0.511 32 N N -0.369 118.449 118.700 0.195 0.000 2.309 32 N HA -0.016 4.723 4.740 -0.002 0.000 0.182 32 N C 1.581 176.993 175.510 -0.164 0.000 1.018 32 N CA 1.635 54.739 53.050 0.089 0.000 0.876 32 N CB -0.115 38.484 38.487 0.187 0.000 0.972 32 N HN 0.620 nan 8.380 nan 0.000 0.434 33 G N -1.547 107.045 108.800 -0.347 0.000 2.672 33 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.197 33 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.197 33 G C -0.698 173.472 174.900 -1.216 0.000 0.995 33 G CA -0.686 43.855 45.100 -0.932 0.000 0.754 33 G HN 0.167 nan 8.290 nan 0.000 0.505 34 W N 2.824 123.777 121.300 -0.579 0.000 2.322 34 W HA 0.477 5.135 4.660 -0.003 0.000 0.328 34 W C -1.856 174.715 176.519 0.087 0.000 1.395 34 W CA -1.341 55.932 57.345 -0.120 0.000 1.267 34 W CB 0.392 29.917 29.460 0.109 0.000 1.259 34 W HN 0.018 nan 8.180 nan 0.000 0.560 35 P HA 0.002 nan 4.420 nan 0.000 0.274 35 P C 0.135 177.589 177.300 0.257 0.000 1.231 35 P CA 0.053 63.286 63.100 0.222 0.000 0.790 35 P CB 0.794 32.598 31.700 0.174 0.000 0.951 36 Q N -0.228 119.551 119.800 -0.036 0.000 2.311 36 Q HA 0.022 4.360 4.340 -0.002 0.000 0.203 36 Q C 0.482 176.468 176.000 -0.024 0.000 0.954 36 Q CA 0.998 56.647 55.803 -0.256 0.000 0.885 36 Q CB -0.083 28.355 28.738 -0.499 0.000 0.963 36 Q HN 0.634 nan 8.270 nan 0.000 0.471 37 T N -3.237 111.343 114.554 0.043 0.000 2.864 37 T HA 0.473 4.822 4.350 -0.002 0.000 0.299 37 T C -0.412 174.356 174.700 0.113 0.000 1.166 37 T CA -0.925 61.218 62.100 0.072 0.000 1.007 37 T CB 1.144 70.027 68.868 0.026 0.000 1.219 37 T HN -0.010 nan 8.240 nan 0.000 0.506 38 L N 2.335 123.627 121.223 0.116 0.000 2.540 38 L HA 0.146 4.485 4.340 -0.002 0.000 0.276 38 L C 0.790 177.718 176.870 0.097 0.000 1.212 38 L CA 0.411 55.328 54.840 0.128 0.000 0.893 38 L CB -0.541 41.581 42.059 0.104 0.000 1.138 38 L HN 0.992 nan 8.230 nan 0.000 0.491 39 N N 0.295 119.061 118.700 0.110 0.000 2.778 39 N HA -0.175 4.563 4.740 -0.002 0.000 0.249 39 N C 0.493 176.034 175.510 0.052 0.000 1.069 39 N CA 0.603 53.700 53.050 0.079 0.000 0.831 39 N CB -0.893 37.630 38.487 0.060 0.000 1.142 39 N HN 0.854 nan 8.380 nan 0.000 0.573 40 G N 0.352 109.185 108.800 0.054 0.000 2.621 40 G HA2 0.462 4.421 3.960 -0.002 0.000 0.271 40 G HA3 0.462 4.421 3.960 -0.002 0.000 0.271 40 G C -2.186 172.716 174.900 0.005 0.000 1.236 40 G CA -0.750 44.364 45.100 0.022 0.000 0.958 40 G HN -0.074 nan 8.290 nan 0.000 0.512 41 P HA 0.173 nan 4.420 nan 0.000 0.265 41 P C -0.432 176.835 177.300 -0.055 0.000 1.187 41 P CA 0.218 63.293 63.100 -0.043 0.000 0.766 41 P CB 1.109 32.777 31.700 -0.052 0.000 0.820 42 S N 2.087 117.729 115.700 -0.097 0.000 2.718 42 S HA 0.677 5.145 4.470 -0.002 0.000 0.294 42 S C -0.106 174.356 174.600 -0.230 0.000 1.157 42 S CA 0.381 58.470 58.200 -0.186 0.000 1.121 42 S CB -0.611 62.470 63.200 -0.198 0.000 1.015 42 S HN 0.875 nan 8.310 nan 0.000 0.479 43 G N 3.877 112.549 108.800 -0.213 0.000 2.362 43 G HA2 0.101 4.059 3.960 -0.002 0.000 0.517 43 G HA3 0.101 4.059 3.960 -0.002 0.000 0.517 43 G C -1.062 173.771 174.900 -0.111 0.000 1.256 43 G CA -0.126 44.824 45.100 -0.249 0.000 1.027 43 G HN 1.346 nan 8.290 nan 0.000 0.491 44 H N -0.690 118.281 119.070 -0.165 0.000 2.771 44 H HA 0.831 5.386 4.556 -0.002 0.000 0.367 44 H C -0.160 175.147 175.328 -0.035 0.000 1.172 44 H CA -0.780 55.248 56.048 -0.033 0.000 1.186 44 H CB 1.194 30.863 29.762 -0.155 0.000 1.790 44 H HN 0.504 nan 8.280 nan 0.000 0.556 45 E N 0.765 121.071 120.200 0.176 0.000 2.404 45 E HA 0.034 4.382 4.350 -0.002 0.000 0.261 45 E C -0.094 176.585 176.600 0.132 0.000 1.074 45 E CA -0.675 55.746 56.400 0.035 0.000 0.917 45 E CB 1.236 30.898 29.700 -0.063 0.000 0.965 45 E HN 0.521 nan 8.360 nan 0.000 0.433 46 L N 1.822 123.068 121.223 0.038 0.000 2.640 46 L HA -0.048 4.291 4.340 -0.002 0.000 0.280 46 L C 0.849 177.789 176.870 0.117 0.000 1.229 46 L CA 1.539 56.413 54.840 0.056 0.000 0.919 46 L CB -0.372 41.694 42.059 0.010 0.000 1.168 46 L HN 0.739 nan 8.230 nan 0.000 0.496 47 A N 2.839 125.752 122.820 0.154 0.000 2.979 47 A HA -0.154 4.164 4.320 -0.002 0.000 0.260 47 A C 0.891 178.576 177.584 0.167 0.000 1.282 47 A CA 0.906 53.029 52.037 0.142 0.000 0.971 47 A CB -2.497 16.552 19.000 0.083 0.000 1.124 47 A HN 1.908 nan 8.150 nan 0.000 0.826 48 A N -0.420 122.552 122.820 0.254 0.000 2.445 48 A HA 0.556 4.874 4.320 -0.002 0.000 0.242 48 A C 0.538 178.242 177.584 0.200 0.000 1.075 48 A CA 0.421 52.612 52.037 0.256 0.000 0.777 48 A CB 0.096 19.341 19.000 0.410 0.000 1.013 48 A HN 1.045 nan 8.150 nan 0.000 0.493 49 L N 1.179 122.464 121.223 0.104 0.000 2.399 49 L HA 0.340 4.679 4.340 -0.002 0.000 0.265 49 L C 0.307 177.091 176.870 -0.142 0.000 1.089 49 L CA -0.752 54.078 54.840 -0.016 0.000 0.802 49 L CB 0.734 42.765 42.059 -0.046 0.000 1.180 49 L HN 0.768 nan 8.230 nan 0.000 0.454 50 N N 2.008 120.478 118.700 -0.384 0.000 2.446 50 N HA 0.435 5.173 4.740 -0.002 0.000 0.265 50 N C -1.502 173.812 175.510 -0.327 0.000 0.975 50 N CA -0.367 52.310 53.050 -0.622 0.000 0.928 50 N CB 1.358 39.123 38.487 -1.204 0.000 1.160 50 N HN 0.367 nan 8.380 nan 0.000 0.495 51 L N 3.009 123.895 121.223 -0.561 0.000 2.490 51 L HA 0.432 4.771 4.340 -0.002 0.000 0.256 51 L C -0.462 175.833 176.870 -0.957 0.000 1.089 51 L CA -0.280 54.087 54.840 -0.788 0.000 0.916 51 L CB 0.847 42.412 42.059 -0.823 0.000 1.188 51 L HN 0.493 nan 8.230 nan 0.000 0.476 52 S N 2.238 116.935 115.700 -1.671 0.000 2.533 52 S HA 0.409 4.878 4.470 -0.002 0.000 0.282 52 S C 1.646 175.729 174.600 -0.861 0.000 1.304 52 S CA 0.308 57.693 58.200 -1.360 0.000 1.063 52 S CB 1.106 63.157 63.200 -1.915 0.000 0.881 52 S HN 0.800 nan 8.310 nan 0.000 0.493 53 A N 4.289 126.799 122.820 -0.517 0.000 1.978 53 A HA -0.079 4.240 4.320 -0.002 0.000 0.220 53 A C 2.327 179.765 177.584 -0.243 0.000 1.170 53 A CA 2.005 53.852 52.037 -0.318 0.000 0.636 53 A CB -1.156 17.708 19.000 -0.226 0.000 0.810 53 A HN 1.238 nan 8.150 nan 0.000 0.448 54 S N -1.783 113.755 115.700 -0.270 0.000 2.500 54 S HA -0.139 4.330 4.470 -0.002 0.000 0.239 54 S C 1.378 176.005 174.600 0.046 0.000 0.989 54 S CA 0.861 58.991 58.200 -0.116 0.000 0.951 54 S CB -0.561 62.581 63.200 -0.096 0.000 0.759 54 S HN 0.704 nan 8.310 nan 0.000 0.523 55 W N 1.320 122.532 121.300 -0.146 0.000 2.863 55 W HA 0.443 5.101 4.660 -0.003 0.000 0.258 55 W C 1.735 178.166 176.519 -0.147 0.000 1.298 55 W CA -1.060 56.195 57.345 -0.150 0.000 1.451 55 W CB -1.073 28.270 29.460 -0.196 0.000 1.107 55 W HN 0.333 nan 8.180 nan 0.000 0.641 56 L N 1.061 122.311 121.223 0.044 0.000 2.079 56 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 56 L C 2.207 179.069 176.870 -0.014 0.000 1.081 56 L CA 1.895 56.721 54.840 -0.022 0.000 0.752 56 L CB -0.869 41.144 42.059 -0.078 0.000 0.896 56 L HN -0.052 nan 8.230 nan 0.000 0.433 57 D N -0.456 119.940 120.400 -0.005 0.000 2.371 57 D HA -0.083 4.556 4.640 -0.002 0.000 0.221 57 D C 0.662 176.960 176.300 -0.003 0.000 0.986 57 D CA 0.715 54.710 54.000 -0.008 0.000 0.899 57 D CB 0.045 40.839 40.800 -0.010 0.000 0.902 57 D HN 0.283 nan 8.370 nan 0.000 0.530 61 T N 1.323 115.876 114.554 -0.001 0.000 2.665 61 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 61 T C 1.708 176.418 174.700 0.018 0.000 1.035 61 T CA 2.416 64.520 62.100 0.006 0.000 1.151 61 T CB -0.785 68.086 68.868 0.004 0.000 0.862 61 T HN 0.850 nan 8.240 nan 0.000 0.438 62 E N 1.318 121.527 120.200 0.014 0.000 2.077 62 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 62 E C 2.189 178.809 176.600 0.034 0.000 0.989 62 E CA 1.539 57.951 56.400 0.020 0.000 0.800 62 E CB -0.326 29.380 29.700 0.010 0.000 0.746 62 E HN 0.549 nan 8.360 nan 0.000 0.452 63 Q N -0.504 119.312 119.800 0.028 0.000 2.084 63 Q HA -0.107 4.231 4.340 -0.002 0.000 0.202 63 Q C 2.198 178.252 176.000 0.089 0.000 0.978 63 Q CA 1.358 57.187 55.803 0.043 0.000 0.844 63 Q CB -0.185 28.561 28.738 0.013 0.000 0.898 63 Q HN 0.328 nan 8.270 nan 0.000 0.426 64 L N 1.063 122.324 121.223 0.063 0.000 2.093 64 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 64 L C 1.556 178.529 176.870 0.172 0.000 1.085 64 L CA 1.614 56.509 54.840 0.091 0.000 0.755 64 L CB -0.467 41.599 42.059 0.013 0.000 0.904 64 L HN 0.128 nan 8.230 nan 0.000 0.435 65 N N 0.286 119.052 118.700 0.110 0.000 2.120 65 N HA -0.135 4.603 4.740 -0.002 0.000 0.188 65 N C 1.868 177.448 175.510 0.118 0.000 1.024 65 N CA 1.591 54.703 53.050 0.103 0.000 0.852 65 N CB -0.519 38.003 38.487 0.058 0.000 1.003 65 N HN 0.501 nan 8.380 nan 0.000 0.424 66 A N -0.017 122.868 122.820 0.109 0.000 1.908 66 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 66 A C 2.212 179.880 177.584 0.140 0.000 1.181 66 A CA 1.430 53.519 52.037 0.088 0.000 0.627 66 A CB -1.197 17.840 19.000 0.062 0.000 0.818 66 A HN 0.556 nan 8.150 nan 0.000 0.445 67 W N 0.459 121.783 121.300 0.039 0.000 2.381 67 W HA -0.132 4.526 4.660 -0.004 0.000 0.301 67 W C 1.800 178.438 176.519 0.198 0.000 1.205 67 W CA 1.822 59.245 57.345 0.130 0.000 1.285 67 W CB -0.172 29.345 29.460 0.095 0.000 1.133 67 W HN 0.300 nan 8.180 nan 0.000 0.521 68 I N 0.825 121.642 120.570 0.412 0.000 2.163 68 I HA -0.369 3.800 4.170 -0.002 0.000 0.243 68 I C 2.563 178.694 176.117 0.023 0.000 1.085 68 I CA 1.484 62.914 61.300 0.216 0.000 1.347 68 I CB -0.632 37.505 38.000 0.230 0.000 1.044 68 I HN -0.089 nan 8.210 nan 0.000 0.408 69 K N 0.480 120.891 120.400 0.019 0.000 2.057 69 K HA -0.197 4.122 4.320 -0.002 0.000 0.207 69 K C 2.120 178.644 176.600 -0.125 0.000 1.049 69 K CA 1.472 57.734 56.287 -0.040 0.000 0.931 69 K CB -0.274 32.212 32.500 -0.023 0.000 0.714 69 K HN 0.436 nan 8.250 nan 0.000 0.440 70 Q N -0.437 119.246 119.800 -0.196 0.000 2.226 70 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 70 Q C 1.182 176.834 176.000 -0.579 0.000 0.975 70 Q CA 1.030 56.605 55.803 -0.379 0.000 0.866 70 Q CB 0.066 28.526 28.738 -0.463 0.000 0.915 70 Q HN 0.435 nan 8.270 nan 0.000 0.440 71 H N -0.197 118.631 119.070 -0.403 0.000 2.520 71 H HA 0.163 4.717 4.556 -0.003 0.000 0.284 71 H C -0.124 175.050 175.328 -0.257 0.000 1.037 71 H CA -0.083 55.712 56.048 -0.421 0.000 1.168 71 H CB 0.517 29.827 29.762 -0.753 0.000 1.497 71 H HN 0.256 nan 8.280 nan 0.000 0.547 72 N N 0.845 119.475 118.700 -0.117 0.000 2.740 72 N HA -0.188 4.550 4.740 -0.002 0.000 0.248 72 N C -0.448 175.037 175.510 -0.042 0.000 1.062 72 N CA 0.306 53.314 53.050 -0.071 0.000 0.704 72 N CB -1.732 36.714 38.487 -0.068 0.000 0.968 72 N HN 0.382 nan 8.380 nan 0.000 0.547 73 L N 0.690 121.894 121.223 -0.033 0.000 2.283 73 L HA 0.166 4.504 4.340 -0.002 0.000 0.287 73 L C 0.746 177.620 176.870 0.008 0.000 1.073 73 L CA -0.256 54.581 54.840 -0.004 0.000 0.822 73 L CB 0.444 42.517 42.059 0.024 0.000 1.186 73 L HN -0.125 nan 8.230 nan 0.000 0.436 74 K N 1.704 122.106 120.400 0.005 0.000 2.298 74 K HA 0.157 4.476 4.320 -0.002 0.000 0.280 74 K C 1.293 177.907 176.600 0.024 0.000 1.032 74 K CA -0.215 56.078 56.287 0.010 0.000 0.958 74 K CB 0.921 33.424 32.500 0.005 0.000 0.978 74 K HN 0.440 nan 8.250 nan 0.000 0.472 75 T N 1.396 115.966 114.554 0.027 0.000 2.653 75 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 75 T C 0.581 175.310 174.700 0.048 0.000 1.037 75 T CA 1.921 64.043 62.100 0.036 0.000 1.159 75 T CB -0.165 68.720 68.868 0.029 0.000 0.859 75 T HN 0.593 nan 8.240 nan 0.000 0.449 76 D N 0.412 120.841 120.400 0.049 0.000 2.395 76 D HA 0.409 5.048 4.640 -0.002 0.000 0.213 76 D C 0.411 176.761 176.300 0.084 0.000 1.110 76 D CA -0.072 53.973 54.000 0.075 0.000 0.835 76 D CB 0.047 40.885 40.800 0.062 0.000 0.965 76 D HN 0.409 nan 8.370 nan 0.000 0.505 77 A N 2.029 124.871 122.820 0.037 0.000 2.407 77 A HA 0.433 4.752 4.320 -0.002 0.000 0.248 77 A C -2.268 175.261 177.584 -0.093 0.000 1.082 77 A CA -0.982 51.046 52.037 -0.015 0.000 0.785 77 A CB 0.042 19.031 19.000 -0.020 0.000 1.020 77 A HN -0.126 nan 8.150 nan 0.000 0.489 78 P HA 0.228 nan 4.420 nan 0.000 0.264 78 P C -0.435 176.740 177.300 -0.208 0.000 1.193 78 P CA 0.202 62.961 63.100 -0.569 0.000 0.763 78 P CB 0.507 31.812 31.700 -0.658 0.000 0.810 79 V N 0.353 120.199 119.914 -0.113 0.000 2.604 79 V HA 0.898 5.017 4.120 -0.002 0.000 0.305 79 V C -0.583 175.514 176.094 0.004 0.000 1.043 79 V CA -1.328 60.959 62.300 -0.021 0.000 0.888 79 V CB 1.668 33.507 31.823 0.025 0.000 0.995 79 V HN 0.589 nan 8.190 nan 0.000 0.429 80 A N 6.194 129.032 122.820 0.029 0.000 2.311 80 A HA 0.837 5.156 4.320 -0.002 0.000 0.306 80 A C -0.547 177.097 177.584 0.101 0.000 1.189 80 A CA -0.718 51.356 52.037 0.060 0.000 0.791 80 A CB 0.791 19.827 19.000 0.059 0.000 1.172 80 A HN 1.000 nan 8.150 nan 0.000 0.481 81 L N 2.672 123.941 121.223 0.076 0.000 2.357 81 L HA 0.691 5.030 4.340 -0.002 0.000 0.273 81 L C -0.194 176.758 176.870 0.137 0.000 1.080 81 L CA -0.738 54.125 54.840 0.038 0.000 0.803 81 L CB 0.963 43.008 42.059 -0.024 0.000 1.174 81 L HN 0.863 nan 8.230 nan 0.000 0.443 82 Y N -0.101 120.184 120.300 -0.025 0.000 2.655 82 Y HA 0.923 5.472 4.550 -0.002 0.000 0.336 82 Y C -0.054 175.820 175.900 -0.042 0.000 1.154 82 Y CA -0.468 57.615 58.100 -0.027 0.000 1.055 82 Y CB 1.682 40.135 38.460 -0.013 0.000 1.295 82 Y HN 0.798 nan 8.280 nan 0.000 0.465 83 G N 1.409 110.283 108.800 0.122 0.000 2.298 83 G HA2 0.080 4.039 3.960 -0.002 0.000 0.309 83 G HA3 0.080 4.039 3.960 -0.002 0.000 0.309 83 G C -1.746 173.148 174.900 -0.010 0.000 1.279 83 G CA -0.728 44.375 45.100 0.005 0.000 1.042 83 G HN 1.396 nan 8.290 nan 0.000 0.480 84 N N 0.353 119.023 118.700 -0.050 0.000 2.482 84 N HA 0.367 5.106 4.740 -0.002 0.000 0.260 84 N C 0.569 176.050 175.510 -0.048 0.000 1.236 84 N CA 0.559 53.580 53.050 -0.048 0.000 0.938 84 N CB 0.836 39.288 38.487 -0.059 0.000 1.128 84 N HN 0.393 nan 8.380 nan 0.000 0.448 85 D N 0.168 120.545 120.400 -0.038 0.000 2.123 85 D HA -0.207 4.431 4.640 -0.002 0.000 0.196 85 D C 1.429 177.702 176.300 -0.045 0.000 0.992 85 D CA 1.377 55.357 54.000 -0.034 0.000 0.833 85 D CB -0.119 40.664 40.800 -0.027 0.000 0.954 85 D HN 0.772 nan 8.370 nan 0.000 0.455 86 K N 0.551 120.922 120.400 -0.049 0.000 2.057 86 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 86 K C 1.282 177.839 176.600 -0.072 0.000 1.050 86 K CA 1.379 57.633 56.287 -0.055 0.000 0.935 86 K CB 0.112 32.581 32.500 -0.052 0.000 0.715 86 K HN -0.096 nan 8.250 nan 0.000 0.439 87 D N 0.454 120.802 120.400 -0.087 0.000 2.117 87 D HA -0.131 4.507 4.640 -0.002 0.000 0.197 87 D C 1.973 178.197 176.300 -0.126 0.000 0.987 87 D CA 0.912 54.839 54.000 -0.121 0.000 0.829 87 D CB -0.185 40.528 40.800 -0.145 0.000 0.961 87 D HN 0.032 nan 8.370 nan 0.000 0.460 88 V N 0.879 120.732 119.914 -0.102 0.000 2.343 88 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 88 V C 2.084 178.133 176.094 -0.075 0.000 1.051 88 V CA 1.967 64.213 62.300 -0.090 0.000 1.036 88 V CB -0.443 31.348 31.823 -0.054 0.000 0.654 88 V HN 0.130 nan 8.190 nan 0.000 0.451 89 D N -0.071 120.292 120.400 -0.062 0.000 2.117 89 D HA -0.143 4.495 4.640 -0.002 0.000 0.197 89 D C 2.117 178.380 176.300 -0.062 0.000 0.987 89 D CA 1.446 55.414 54.000 -0.052 0.000 0.829 89 D CB -0.139 40.635 40.800 -0.044 0.000 0.961 89 D HN 0.381 nan 8.370 nan 0.000 0.460 90 A N -0.170 122.603 122.820 -0.077 0.000 1.877 90 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 90 A C 2.486 180.010 177.584 -0.099 0.000 1.186 90 A CA 1.654 53.641 52.037 -0.085 0.000 0.620 90 A CB -0.909 18.033 19.000 -0.097 0.000 0.822 90 A HN 0.220 nan 8.150 nan 0.000 0.443 91 V N 0.621 120.459 119.914 -0.126 0.000 2.343 91 V HA -0.271 3.847 4.120 -0.002 0.000 0.247 91 V C 2.561 178.595 176.094 -0.101 0.000 1.051 91 V CA 2.310 64.522 62.300 -0.147 0.000 1.036 91 V CB -0.696 31.008 31.823 -0.198 0.000 0.654 91 V HN 0.700 nan 8.190 nan 0.000 0.451 92 K N -0.044 120.311 120.400 -0.075 0.000 2.074 92 K HA -0.241 4.077 4.320 -0.002 0.000 0.209 92 K C 2.119 178.697 176.600 -0.037 0.000 1.048 92 K CA 2.256 58.517 56.287 -0.044 0.000 0.926 92 K CB -0.352 32.130 32.500 -0.031 0.000 0.713 92 K HN 0.510 nan 8.250 nan 0.000 0.444 93 T N 1.124 115.652 114.554 -0.044 0.000 2.777 93 T HA -0.042 4.306 4.350 -0.002 0.000 0.266 93 T C 1.894 176.573 174.700 -0.036 0.000 1.040 93 T CA 0.781 62.859 62.100 -0.036 0.000 1.141 93 T CB -0.075 68.770 68.868 -0.038 0.000 0.868 93 T HN 0.219 nan 8.240 nan 0.000 0.444 94 R N 0.908 121.377 120.500 -0.051 0.000 2.081 94 R HA 0.098 4.437 4.340 -0.002 0.000 0.235 94 R C 2.434 178.713 176.300 -0.035 0.000 1.131 94 R CA 0.904 56.974 56.100 -0.050 0.000 0.960 94 R CB -0.993 29.261 30.300 -0.077 0.000 0.856 94 R HN 0.416 nan 8.270 nan 0.000 0.436 95 L N 0.641 121.842 121.223 -0.036 0.000 2.109 95 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 95 L C 2.553 179.428 176.870 0.008 0.000 1.086 95 L CA 1.165 56.001 54.840 -0.007 0.000 0.760 95 L CB -0.399 41.659 42.059 -0.002 0.000 0.910 95 L HN 0.203 nan 8.230 nan 0.000 0.437 96 Q N 0.260 120.060 119.800 0.000 0.000 2.061 96 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 96 Q C 2.162 178.164 176.000 0.004 0.000 0.984 96 Q CA 1.628 57.434 55.803 0.005 0.000 0.846 96 Q CB -0.068 28.669 28.738 -0.002 0.000 0.902 96 Q HN 0.423 nan 8.270 nan 0.000 0.421 97 K N 0.094 120.492 120.400 -0.002 0.000 2.211 97 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 97 K C 1.800 178.403 176.600 0.006 0.000 1.050 97 K CA 0.929 57.215 56.287 -0.002 0.000 0.945 97 K CB 0.016 32.511 32.500 -0.008 0.000 0.732 97 K HN 0.126 nan 8.250 nan 0.000 0.451 98 A N 0.199 123.026 122.820 0.011 0.000 2.167 98 A HA 0.143 4.461 4.320 -0.002 0.000 0.214 98 A C 1.502 179.104 177.584 0.030 0.000 1.151 98 A CA 1.082 53.134 52.037 0.024 0.000 0.735 98 A CB -0.210 18.813 19.000 0.037 0.000 0.802 98 A HN 0.412 nan 8.150 nan 0.000 0.467 99 G N -2.237 106.579 108.800 0.025 0.000 2.192 99 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.193 99 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.193 99 G C -0.133 174.787 174.900 0.034 0.000 0.999 99 G CA -0.070 45.046 45.100 0.026 0.000 0.659 99 G HN 0.299 nan 8.290 nan 0.000 0.503 100 L N 1.959 123.207 121.223 0.041 0.000 2.410 100 L HA 0.508 4.846 4.340 -0.002 0.000 0.273 100 L C 1.884 178.786 176.870 0.054 0.000 1.152 100 L CA 1.358 56.230 54.840 0.053 0.000 0.855 100 L CB 1.383 43.479 42.059 0.061 0.000 1.129 100 L HN 0.363 nan 8.230 nan 0.000 0.463 101 T N -2.188 112.407 114.554 0.068 0.000 3.040 101 T HA 0.083 4.431 4.350 -0.002 0.000 0.250 101 T C 0.486 175.240 174.700 0.091 0.000 1.058 101 T CA 0.211 62.346 62.100 0.059 0.000 0.988 101 T CB -0.184 68.709 68.868 0.042 0.000 0.993 101 T HN 0.456 nan 8.240 nan 0.000 0.519 102 H N 0.756 119.833 119.070 0.012 0.000 2.607 102 H HA 0.525 5.080 4.556 -0.002 0.000 0.248 102 H C -1.490 173.847 175.328 0.014 0.000 1.355 102 H CA -1.668 54.387 56.048 0.011 0.000 1.524 102 H CB -0.383 29.387 29.762 0.012 0.000 1.563 102 H HN 0.361 nan 8.280 nan 0.000 0.509 103 I N 2.930 123.642 120.570 0.236 0.000 2.382 103 I HA 0.282 4.450 4.170 -0.002 0.000 0.286 103 I C 0.051 176.246 176.117 0.131 0.000 1.002 103 I CA -0.269 61.113 61.300 0.138 0.000 1.135 103 I CB 1.507 39.548 38.000 0.068 0.000 1.288 103 I HN 0.276 nan 8.210 nan 0.000 0.448 104 S N 5.627 121.399 115.700 0.120 0.000 2.715 104 S HA 0.604 5.073 4.470 -0.002 0.000 0.307 104 S C -0.461 174.176 174.600 0.062 0.000 1.119 104 S CA -0.653 57.604 58.200 0.096 0.000 0.937 104 S CB 2.414 65.684 63.200 0.118 0.000 1.150 104 S HN 0.492 nan 8.310 nan 0.000 0.521 105 I N 1.616 122.217 120.570 0.053 0.000 2.440 105 I HA 0.381 4.549 4.170 -0.002 0.000 0.294 105 I C -0.977 175.174 176.117 0.057 0.000 0.995 105 I CA -0.854 60.478 61.300 0.053 0.000 1.306 105 I CB 0.829 38.852 38.000 0.038 0.000 1.407 105 I HN 0.436 nan 8.210 nan 0.000 0.501 106 L N 7.172 128.444 121.223 0.081 0.000 2.312 106 L HA 0.208 4.546 4.340 -0.002 0.000 0.287 106 L C 1.215 178.093 176.870 0.014 0.000 1.091 106 L CA 0.513 55.384 54.840 0.053 0.000 0.846 106 L CB 0.668 42.776 42.059 0.083 0.000 1.219 106 L HN 0.787 nan 8.230 nan 0.000 0.439 107 S N 1.682 117.382 115.700 0.001 0.000 2.402 107 S HA -0.123 4.346 4.470 -0.002 0.000 0.229 107 S C 1.020 175.602 174.600 -0.029 0.000 1.021 107 S CA 0.901 59.097 58.200 -0.007 0.000 0.974 107 S CB -0.349 62.848 63.200 -0.004 0.000 0.800 107 S HN 0.781 nan 8.310 nan 0.000 0.484 108 D N 1.715 122.086 120.400 -0.049 0.000 2.388 108 D HA 0.385 5.024 4.640 -0.002 0.000 0.221 108 D C 0.392 176.621 176.300 -0.119 0.000 1.133 108 D CA -0.075 53.884 54.000 -0.068 0.000 0.831 108 D CB -0.353 40.412 40.800 -0.058 0.000 0.962 108 D HN 0.482 nan 8.370 nan 0.000 0.502 109 A N 0.967 123.691 122.820 -0.160 0.000 2.567 109 A HA 0.252 4.571 4.320 -0.002 0.000 0.240 109 A C 1.410 178.838 177.584 -0.260 0.000 1.053 109 A CA 0.022 51.860 52.037 -0.331 0.000 0.755 109 A CB -0.401 18.333 19.000 -0.444 0.000 0.978 109 A HN 0.516 nan 8.150 nan 0.000 0.507 110 L N 1.200 122.248 121.223 -0.293 0.000 4.884 110 L HA -0.316 4.023 4.340 -0.002 0.000 0.430 110 L C 1.852 178.654 176.870 -0.113 0.000 1.087 110 L CA 0.947 55.682 54.840 -0.175 0.000 1.033 110 L CB -2.503 39.485 42.059 -0.118 0.000 2.030 110 L HN 0.954 nan 8.230 nan 0.000 0.762 111 S N -1.785 113.850 115.700 -0.108 0.000 2.527 111 S HA 0.050 4.519 4.470 -0.002 0.000 0.222 111 S C 0.770 175.330 174.600 -0.066 0.000 0.985 111 S CA 0.276 58.431 58.200 -0.074 0.000 0.921 111 S CB 0.238 63.400 63.200 -0.065 0.000 0.772 111 S HN 0.436 nan 8.310 nan 0.000 0.529 112 E N 1.833 121.986 120.200 -0.077 0.000 2.489 112 E HA 0.298 4.646 4.350 -0.002 0.000 0.232 112 E C -2.335 174.221 176.600 -0.072 0.000 0.990 112 E CA -2.156 54.204 56.400 -0.066 0.000 0.768 112 E CB 1.470 31.131 29.700 -0.064 0.000 1.270 112 E HN 0.198 nan 8.360 nan 0.000 0.423 113 P HA -0.191 nan 4.420 nan 0.000 0.218 113 P C 1.512 178.770 177.300 -0.068 0.000 1.146 113 P CA 1.225 64.285 63.100 -0.066 0.000 0.813 113 P CB 0.261 31.932 31.700 -0.048 0.000 0.778 114 S N 0.330 115.996 115.700 -0.057 0.000 2.474 114 S HA -0.163 4.305 4.470 -0.002 0.000 0.235 114 S C 1.762 176.323 174.600 -0.065 0.000 0.997 114 S CA 0.601 58.769 58.200 -0.054 0.000 0.949 114 S CB -0.915 62.260 63.200 -0.040 0.000 0.766 114 S HN 0.321 nan 8.310 nan 0.000 0.517 115 R N 0.446 120.901 120.500 -0.075 0.000 2.334 115 R HA 0.400 4.738 4.340 -0.002 0.000 0.216 115 R C 0.156 176.392 176.300 -0.107 0.000 0.905 115 R CA -0.289 55.764 56.100 -0.079 0.000 1.064 115 R CB -0.399 29.859 30.300 -0.071 0.000 1.046 115 R HN 0.330 nan 8.270 nan 0.000 0.508 116 L N 2.075 123.221 121.223 -0.128 0.000 2.436 116 L HA 0.192 4.530 4.340 -0.002 0.000 0.265 116 L C 0.142 176.869 176.870 -0.239 0.000 1.168 116 L CA -0.538 54.192 54.840 -0.184 0.000 0.815 116 L CB 0.915 42.869 42.059 -0.175 0.000 1.109 116 L HN 0.139 nan 8.230 nan 0.000 0.462 117 Q N 2.987 122.544 119.800 -0.406 0.000 2.309 117 Q HA 0.510 4.849 4.340 -0.002 0.000 0.264 117 Q C -0.953 174.640 176.000 -0.677 0.000 1.008 117 Q CA -0.636 54.871 55.803 -0.493 0.000 0.853 117 Q CB 2.563 30.989 28.738 -0.519 0.000 1.314 117 Q HN 0.553 nan 8.270 nan 0.000 0.448 118 K N 0.227 120.402 120.400 -0.375 0.000 2.495 118 K HA 0.533 4.851 4.320 -0.002 0.000 0.268 118 K C -0.659 175.893 176.600 -0.080 0.000 1.008 118 K CA -0.956 55.174 56.287 -0.261 0.000 0.882 118 K CB 1.057 33.417 32.500 -0.235 0.000 1.443 118 K HN 0.375 nan 8.250 nan 0.000 0.447 119 L N 1.952 123.187 121.223 0.019 0.000 2.499 119 L HA 0.042 4.381 4.340 -0.002 0.000 0.273 119 L C -1.547 175.352 176.870 0.047 0.000 1.195 119 L CA -1.399 53.490 54.840 0.083 0.000 0.882 119 L CB 0.249 42.395 42.059 0.146 0.000 1.133 119 L HN 0.551 nan 8.230 nan 0.000 0.483 120 P HA -0.179 nan 4.420 nan 0.000 0.217 120 P C 0.320 177.273 177.300 -0.579 0.000 1.151 120 P CA 1.594 64.518 63.100 -0.294 0.000 0.849 120 P CB 0.119 31.647 31.700 -0.286 0.000 0.787 121 H N -2.388 116.675 119.070 -0.012 0.000 2.535 121 H HA 0.156 4.710 4.556 -0.002 0.000 0.232 121 H C 0.895 176.090 175.328 -0.222 0.000 1.405 121 H CA -0.552 55.401 56.048 -0.158 0.000 1.224 121 H CB -0.426 29.281 29.762 -0.091 0.000 1.763 121 H HN 0.190 nan 8.280 nan 0.000 0.529 122 F N 1.929 121.795 119.950 -0.139 0.000 2.192 122 F HA -0.200 4.326 4.527 -0.002 0.000 0.301 122 F C 2.100 177.694 175.800 -0.344 0.000 1.079 122 F CA 1.235 59.093 58.000 -0.237 0.000 1.303 122 F CB -0.047 38.706 39.000 -0.410 0.000 1.024 122 F HN 0.137 nan 8.300 nan 0.000 0.494 123 E N 1.464 120.894 120.200 -1.283 0.000 2.409 123 E HA -0.235 4.113 4.350 -0.002 0.000 0.198 123 E C 1.534 178.001 176.600 -0.221 0.000 1.024 123 E CA 1.173 56.998 56.400 -0.958 0.000 0.861 123 E CB -0.852 28.256 29.700 -0.987 0.000 0.788 123 E HN 0.725 nan 8.360 nan 0.000 0.521 124 Q N 0.138 119.867 119.800 -0.119 0.000 2.378 124 Q HA 0.171 4.510 4.340 -0.002 0.000 0.205 124 Q C 0.480 176.546 176.000 0.109 0.000 0.954 124 Q CA 0.447 56.260 55.803 0.017 0.000 0.901 124 Q CB 0.252 29.010 28.738 0.033 0.000 0.981 124 Q HN 0.241 nan 8.270 nan 0.000 0.483 125 L N 1.831 123.174 121.223 0.200 0.000 2.387 125 L HA 0.290 4.629 4.340 -0.002 0.000 0.259 125 L C -0.163 176.932 176.870 0.375 0.000 1.050 125 L CA -0.848 54.154 54.840 0.270 0.000 0.922 125 L CB 0.869 43.096 42.059 0.280 0.000 1.280 125 L HN -0.051 nan 8.230 nan 0.000 0.449 126 V N 0.310 120.317 119.914 0.156 0.000 3.336 126 V HA 0.516 4.634 4.120 -0.002 0.000 0.304 126 V C -0.459 175.622 176.094 -0.021 0.000 1.073 126 V CA -0.236 61.984 62.300 -0.133 0.000 1.074 126 V CB 1.242 32.780 31.823 -0.474 0.000 1.161 126 V HN 0.545 nan 8.190 nan 0.000 0.460 127 Y N -1.817 118.290 120.300 -0.322 0.000 2.609 127 Y HA 0.766 5.314 4.550 -0.002 0.000 0.342 127 Y C -2.717 173.172 175.900 -0.017 0.000 1.058 127 Y CA -2.782 55.210 58.100 -0.180 0.000 1.055 127 Y CB 0.716 38.974 38.460 -0.337 0.000 1.292 127 Y HN 0.335 nan 8.280 nan 0.000 0.476 128 P HA -0.172 nan 4.420 nan 0.000 0.214 128 P C 1.358 178.592 177.300 -0.110 0.000 1.163 128 P CA 2.166 65.295 63.100 0.048 0.000 0.883 128 P CB 0.284 31.923 31.700 -0.102 0.000 0.788 129 Q N -1.390 118.310 119.800 -0.166 0.000 2.135 129 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 129 Q C 1.943 177.809 176.000 -0.224 0.000 0.981 129 Q CA 1.709 57.432 55.803 -0.134 0.000 0.856 129 Q CB -1.183 27.591 28.738 0.060 0.000 0.902 129 Q HN 0.263 nan 8.270 nan 0.000 0.425 130 W N -0.456 120.325 121.300 -0.864 0.000 2.355 130 W HA -0.199 4.460 4.660 -0.002 0.000 0.309 130 W C 1.639 177.914 176.519 -0.406 0.000 1.206 130 W CA 1.453 58.334 57.345 -0.774 0.000 1.284 130 W CB -0.446 28.215 29.460 -1.331 0.000 1.145 130 W HN 0.323 nan 8.180 nan 0.000 0.502 131 L N 0.368 121.567 121.223 -0.040 0.000 2.093 131 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 131 L C 2.521 179.371 176.870 -0.034 0.000 1.085 131 L CA 2.698 57.508 54.840 -0.050 0.000 0.755 131 L CB -1.563 40.648 42.059 0.253 0.000 0.904 131 L HN 0.206 nan 8.230 nan 0.000 0.435 132 H N -0.431 118.675 119.070 0.059 0.000 2.321 132 H HA -0.157 4.398 4.556 -0.002 0.000 0.300 132 H C 1.815 177.088 175.328 -0.091 0.000 1.087 132 H CA 2.237 58.331 56.048 0.078 0.000 1.319 132 H CB -0.140 29.589 29.762 -0.055 0.000 1.379 132 H HN 0.370 nan 8.280 nan 0.000 0.501 133 D N 0.093 120.331 120.400 -0.270 0.000 2.123 133 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 133 D C 2.378 178.433 176.300 -0.408 0.000 0.992 133 D CA 1.129 54.927 54.000 -0.336 0.000 0.833 133 D CB -0.586 40.058 40.800 -0.261 0.000 0.954 133 D HN 0.336 nan 8.370 nan 0.000 0.455 134 L N 1.045 121.901 121.223 -0.612 0.000 2.012 134 L HA -0.231 4.107 4.340 -0.002 0.000 0.210 134 L C 2.119 178.771 176.870 -0.364 0.000 1.073 134 L CA 1.821 56.239 54.840 -0.702 0.000 0.748 134 L CB -0.574 40.730 42.059 -1.258 0.000 0.891 134 L HN -0.002 nan 8.230 nan 0.000 0.431 135 Q N -1.198 118.450 119.800 -0.254 0.000 2.226 135 Q HA -0.189 4.149 4.340 -0.002 0.000 0.204 135 Q C 1.756 177.770 176.000 0.022 0.000 0.975 135 Q CA 1.188 57.044 55.803 0.089 0.000 0.866 135 Q CB -0.106 28.710 28.738 0.130 0.000 0.915 135 Q HN 0.573 nan 8.270 nan 0.000 0.440 136 Q N -0.999 118.709 119.800 -0.154 0.000 2.360 136 Q HA 0.083 4.422 4.340 -0.002 0.000 0.202 136 Q C 0.819 176.773 176.000 -0.077 0.000 0.915 136 Q CA 0.726 56.439 55.803 -0.149 0.000 0.943 136 Q CB 1.074 29.632 28.738 -0.300 0.000 1.064 136 Q HN 0.536 nan 8.270 nan 0.000 0.511 137 G N 1.454 110.226 108.800 -0.047 0.000 2.136 137 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 137 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 137 G C 0.015 174.887 174.900 -0.047 0.000 0.989 137 G CA 0.180 45.272 45.100 -0.013 0.000 0.682 137 G HN 0.247 nan 8.290 nan 0.000 0.522 138 K N 0.221 120.561 120.400 -0.100 0.000 2.126 138 K HA 0.384 4.703 4.320 -0.002 0.000 0.257 138 K C 0.477 177.021 176.600 -0.094 0.000 1.007 138 K CA -0.566 55.668 56.287 -0.089 0.000 0.928 138 K CB 1.116 33.551 32.500 -0.108 0.000 1.013 138 K HN 0.339 nan 8.250 nan 0.000 0.473 139 E N 1.908 122.080 120.200 -0.047 0.000 2.324 139 E HA 0.098 4.446 4.350 -0.002 0.000 0.271 139 E C -0.815 175.770 176.600 -0.025 0.000 1.028 139 E CA -0.482 55.905 56.400 -0.021 0.000 0.890 139 E CB 0.667 30.378 29.700 0.019 0.000 1.004 139 E HN 0.361 nan 8.360 nan 0.000 0.431 140 V N 1.016 120.918 119.914 -0.021 0.000 3.040 140 V HA 0.482 4.601 4.120 -0.002 0.000 0.312 140 V C 0.000 176.263 176.094 0.281 0.000 1.115 140 V CA -0.998 61.337 62.300 0.058 0.000 0.998 140 V CB 1.687 33.330 31.823 -0.301 0.000 1.042 140 V HN 0.603 nan 8.190 nan 0.000 0.433 141 T N 2.472 117.329 114.554 0.505 0.000 2.940 141 T HA 0.452 4.801 4.350 -0.002 0.000 0.309 141 T C 0.958 176.071 174.700 0.688 0.000 1.056 141 T CA 0.925 63.369 62.100 0.574 0.000 1.137 141 T CB 0.603 69.901 68.868 0.717 0.000 0.976 141 T HN 2.447 nan 8.240 nan 0.000 0.547 142 A N 2.017 125.077 122.820 0.400 0.000 2.687 142 A HA -0.188 4.130 4.320 -0.002 0.000 0.299 142 A C 0.630 178.466 177.584 0.421 0.000 1.497 142 A CA 0.993 53.204 52.037 0.290 0.000 0.751 142 A CB -1.653 17.401 19.000 0.090 0.000 1.048 142 A HN 0.805 nan 8.150 nan 0.000 0.464 143 K N -0.064 120.535 120.400 0.331 0.000 2.436 143 K HA 0.302 4.621 4.320 -0.002 0.000 0.275 143 K C -2.028 174.691 176.600 0.198 0.000 0.999 143 K CA -1.111 55.318 56.287 0.237 0.000 0.980 143 K CB 0.267 32.832 32.500 0.109 0.000 0.919 143 K HN 0.276 nan 8.250 nan 0.000 0.484 144 P HA -0.084 nan 4.420 nan 0.000 0.264 144 P C -0.307 177.084 177.300 0.153 0.000 1.183 144 P CA 0.173 63.379 63.100 0.177 0.000 0.763 144 P CB 0.771 32.602 31.700 0.219 0.000 0.807 145 A N 2.955 125.848 122.820 0.122 0.000 1.940 145 A HA 0.070 4.389 4.320 -0.002 0.000 0.219 145 A C 1.398 179.037 177.584 0.091 0.000 1.176 145 A CA 2.194 54.284 52.037 0.088 0.000 0.631 145 A CB -0.936 18.097 19.000 0.055 0.000 0.814 145 A HN 0.652 nan 8.150 nan 0.000 0.446 146 G N -1.653 107.215 108.800 0.114 0.000 3.495 146 G HA2 0.404 4.362 3.960 -0.002 0.000 0.178 146 G HA3 0.404 4.362 3.960 -0.002 0.000 0.178 146 G C -1.428 173.565 174.900 0.156 0.000 1.262 146 G CA 0.047 45.208 45.100 0.103 0.000 1.096 146 G HN 0.092 nan 8.290 nan 0.000 0.727 147 D N 1.233 121.677 120.400 0.074 0.000 2.399 147 D HA 0.378 5.017 4.640 -0.002 0.000 0.241 147 D C -0.134 176.257 176.300 0.150 0.000 1.133 147 D CA 0.451 54.462 54.000 0.019 0.000 0.890 147 D CB 0.594 41.372 40.800 -0.037 0.000 1.201 147 D HN 0.470 nan 8.370 nan 0.000 0.432 148 W N -0.225 121.096 121.300 0.034 0.000 3.107 148 W HA 0.543 5.202 4.660 -0.002 0.000 0.331 148 W C -1.017 175.538 176.519 0.060 0.000 1.204 148 W CA -0.958 56.421 57.345 0.057 0.000 1.184 148 W CB 1.145 30.649 29.460 0.074 0.000 1.421 148 W HN -0.046 nan 8.180 nan 0.000 0.544 149 K N 1.872 122.487 120.400 0.360 0.000 2.422 149 K HA 0.587 4.906 4.320 -0.002 0.000 0.251 149 K C -1.098 175.731 176.600 0.382 0.000 0.933 149 K CA -1.105 55.332 56.287 0.250 0.000 0.798 149 K CB 3.078 35.664 32.500 0.142 0.000 1.238 149 K HN 0.389 nan 8.250 nan 0.000 0.428 150 V N 3.905 124.035 119.914 0.360 0.000 2.459 150 V HA 0.562 4.681 4.120 -0.002 0.000 0.295 150 V C -0.102 176.138 176.094 0.245 0.000 1.029 150 V CA -0.762 61.735 62.300 0.328 0.000 0.874 150 V CB 1.349 33.384 31.823 0.354 0.000 0.985 150 V HN 0.582 nan 8.190 nan 0.000 0.438 151 I N 3.432 124.116 120.570 0.191 0.000 2.534 151 I HA 0.414 4.582 4.170 -0.002 0.000 0.288 151 I C -0.319 175.696 176.117 -0.170 0.000 1.077 151 I CA -0.513 60.801 61.300 0.022 0.000 1.051 151 I CB 2.425 40.378 38.000 -0.078 0.000 1.234 151 I HN 0.629 nan 8.210 nan 0.000 0.425 152 E N 4.781 124.769 120.200 -0.354 0.000 2.259 152 E HA 0.624 4.973 4.350 -0.002 0.000 0.281 152 E C -0.836 175.364 176.600 -0.667 0.000 1.027 152 E CA -0.444 55.472 56.400 -0.806 0.000 0.838 152 E CB 1.338 30.736 29.700 -0.504 0.000 1.066 152 E HN 0.714 nan 8.360 nan 0.000 0.401 153 A N 3.270 125.729 122.820 -0.602 0.000 2.342 153 A HA 0.831 5.149 4.320 -0.002 0.000 0.323 153 A C -0.974 176.359 177.584 -0.418 0.000 1.125 153 A CA 0.003 51.691 52.037 -0.582 0.000 0.785 153 A CB 1.514 20.248 19.000 -0.444 0.000 1.221 153 A HN 0.714 nan 8.150 nan 0.000 0.463 154 A N 0.828 123.402 122.820 -0.410 0.000 2.586 154 A HA 0.613 4.932 4.320 -0.002 0.000 0.290 154 A C -1.496 176.129 177.584 0.068 0.000 1.086 154 A CA -0.543 51.467 52.037 -0.046 0.000 0.665 154 A CB 0.208 19.291 19.000 0.139 0.000 1.279 154 A HN 1.642 nan 8.150 nan 0.000 0.423 155 W N 1.582 122.962 121.300 0.134 0.000 2.303 155 W HA 0.473 5.131 4.660 -0.002 0.000 0.318 155 W C 0.708 177.304 176.519 0.128 0.000 1.362 155 W CA 1.929 59.363 57.345 0.147 0.000 1.234 155 W CB 0.217 29.763 29.460 0.144 0.000 1.248 155 W HN 2.204 nan 8.180 nan 0.000 0.546 156 G N 3.031 111.258 108.800 -0.955 0.000 2.725 156 G HA2 0.205 4.163 3.960 -0.002 0.000 0.220 156 G HA3 0.205 4.163 3.960 -0.002 0.000 0.220 156 G C -0.296 174.399 174.900 -0.341 0.000 1.357 156 G CA -0.520 43.958 45.100 -1.036 0.000 0.866 156 G HN 1.442 nan 8.290 nan 0.000 0.548 157 A N 0.881 123.505 122.820 -0.327 0.000 2.406 157 A HA 0.662 4.980 4.320 -0.002 0.000 0.243 157 A C -1.535 175.847 177.584 -0.336 0.000 1.082 157 A CA -0.014 51.881 52.037 -0.236 0.000 0.786 157 A CB -0.305 18.571 19.000 -0.207 0.000 1.029 157 A HN 0.781 nan 8.150 nan 0.000 0.495 158 P HA 0.094 nan 4.420 nan 0.000 0.261 158 P C -0.157 176.945 177.300 -0.329 0.000 1.183 158 P CA 0.501 63.053 63.100 -0.914 0.000 0.761 158 P CB 0.548 31.638 31.700 -1.017 0.000 0.785 159 K N 2.125 122.424 120.400 -0.169 0.000 2.831 159 K HA 0.236 4.555 4.320 -0.002 0.000 0.251 159 K C 1.899 178.494 176.600 -0.009 0.000 1.221 159 K CA -0.039 56.220 56.287 -0.046 0.000 0.976 159 K CB -0.566 31.944 32.500 0.017 0.000 1.745 159 K HN 0.138 nan 8.250 nan 0.000 0.414 160 L N 1.044 122.275 121.223 0.014 0.000 2.079 160 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 160 L C 2.512 179.358 176.870 -0.039 0.000 1.081 160 L CA 1.335 56.164 54.840 -0.019 0.000 0.752 160 L CB -0.395 41.639 42.059 -0.042 0.000 0.896 160 L HN 0.331 nan 8.230 nan 0.000 0.433 161 Y N 0.877 121.097 120.300 -0.133 0.000 2.193 161 Y HA -0.295 4.254 4.550 -0.002 0.000 0.285 161 Y C 2.273 178.201 175.900 0.046 0.000 1.166 161 Y CA 1.610 59.666 58.100 -0.074 0.000 1.181 161 Y CB -0.236 38.134 38.460 -0.149 0.000 0.976 161 Y HN 0.050 nan 8.280 nan 0.000 0.520 162 L N -0.656 120.657 121.223 0.151 0.000 2.131 162 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 162 L C 2.148 179.017 176.870 -0.002 0.000 1.092 162 L CA 0.643 55.539 54.840 0.094 0.000 0.759 162 L CB -0.507 41.581 42.059 0.048 0.000 0.903 162 L HN 0.299 nan 8.230 nan 0.000 0.435 163 I N -1.681 118.870 120.570 -0.032 0.000 2.277 163 I HA -0.046 4.123 4.170 -0.002 0.000 0.243 163 I C 1.081 177.141 176.117 -0.094 0.000 1.094 163 I CA 0.867 62.141 61.300 -0.043 0.000 1.393 163 I CB -0.415 37.575 38.000 -0.017 0.000 1.078 163 I HN 0.074 nan 8.210 nan 0.000 0.417 164 S N -0.822 114.779 115.700 -0.165 0.000 2.543 164 S HA 0.555 5.024 4.470 -0.002 0.000 0.271 164 S C -1.037 173.300 174.600 -0.438 0.000 1.148 164 S CA -0.520 57.548 58.200 -0.220 0.000 0.914 164 S CB 0.925 64.149 63.200 0.040 0.000 1.096 164 S HN 0.561 nan 8.310 nan 0.000 0.471 165 H N 0.837 119.704 119.070 -0.339 0.000 2.966 165 H HA 0.641 5.196 4.556 -0.002 0.000 0.330 165 H C -0.806 174.503 175.328 -0.032 0.000 1.292 165 H CA -1.106 54.742 56.048 -0.334 0.000 1.127 165 H CB 0.238 29.638 29.762 -0.604 0.000 1.863 165 H HN 0.489 nan 8.280 nan 0.000 0.543 166 I N 2.092 122.731 120.570 0.116 0.000 2.648 166 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 166 I C -2.126 173.984 176.117 -0.010 0.000 1.153 166 I CA -1.695 59.394 61.300 -0.351 0.000 1.426 166 I CB 0.668 38.138 38.000 -0.883 0.000 1.381 166 I HN 0.398 nan 8.210 nan 0.000 0.571 167 P HA 0.014 nan 4.420 nan 0.000 0.264 167 P C 0.691 178.090 177.300 0.164 0.000 1.193 167 P CA 0.665 63.842 63.100 0.128 0.000 0.763 167 P CB 0.561 32.373 31.700 0.187 0.000 0.810 168 G N 1.980 110.896 108.800 0.194 0.000 2.179 168 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.260 168 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.260 168 G C 0.396 175.416 174.900 0.200 0.000 0.977 168 G CA -0.002 45.203 45.100 0.175 0.000 0.641 168 G HN 0.845 nan 8.290 nan 0.000 0.533 169 A N -0.006 122.968 122.820 0.257 0.000 2.363 169 A HA 0.593 4.912 4.320 -0.002 0.000 0.270 169 A C 0.397 178.133 177.584 0.253 0.000 1.121 169 A CA 0.616 52.827 52.037 0.289 0.000 0.800 169 A CB 0.576 19.836 19.000 0.434 0.000 1.052 169 A HN 0.434 nan 8.150 nan 0.000 0.493 170 D N -0.240 120.270 120.400 0.183 0.000 2.433 170 D HA 0.408 5.047 4.640 -0.002 0.000 0.255 170 D C -1.068 175.228 176.300 -0.008 0.000 1.226 170 D CA 0.259 54.322 54.000 0.105 0.000 1.015 170 D CB 0.419 41.285 40.800 0.109 0.000 1.091 170 D HN 0.422 nan 8.370 nan 0.000 0.527 171 Y N 0.111 120.217 120.300 -0.323 0.000 2.406 171 Y HA 0.519 5.068 4.550 -0.003 0.000 0.340 171 Y C -1.182 174.526 175.900 -0.320 0.000 0.975 171 Y CA -0.797 56.992 58.100 -0.518 0.000 1.056 171 Y CB 0.991 38.841 38.460 -1.016 0.000 1.210 171 Y HN 0.278 nan 8.280 nan 0.000 0.448 172 I N 5.545 125.568 120.570 -0.911 0.000 2.436 172 I HA 0.210 4.378 4.170 -0.002 0.000 0.289 172 I C -0.930 174.652 176.117 -0.892 0.000 1.010 172 I CA -0.885 59.982 61.300 -0.722 0.000 1.098 172 I CB 1.492 39.094 38.000 -0.664 0.000 1.266 172 I HN 0.596 nan 8.210 nan 0.000 0.434 173 D N 4.230 124.369 120.400 -0.435 0.000 2.348 173 D HA 0.031 4.669 4.640 -0.002 0.000 0.253 173 D C 1.370 177.550 176.300 -0.200 0.000 1.161 173 D CA -0.072 53.781 54.000 -0.246 0.000 0.876 173 D CB 1.550 42.318 40.800 -0.054 0.000 1.160 173 D HN 0.705 nan 8.370 nan 0.000 0.459 174 T N 1.174 115.640 114.554 -0.147 0.000 2.849 174 T HA -0.197 4.152 4.350 -0.002 0.000 0.270 174 T C 1.339 176.091 174.700 0.085 0.000 1.066 174 T CA 1.210 63.278 62.100 -0.053 0.000 1.130 174 T CB -0.440 68.463 68.868 0.058 0.000 0.864 174 T HN 0.490 nan 8.240 nan 0.000 0.481 175 N N 1.330 120.093 118.700 0.105 0.000 2.519 175 N HA -0.040 4.699 4.740 -0.002 0.000 0.186 175 N C 1.697 177.266 175.510 0.097 0.000 1.062 175 N CA 0.799 53.959 53.050 0.183 0.000 0.910 175 N CB -0.134 38.441 38.487 0.146 0.000 0.958 175 N HN 0.638 nan 8.380 nan 0.000 0.445 176 E N 0.096 120.311 120.200 0.024 0.000 2.347 176 E HA -0.079 4.269 4.350 -0.002 0.000 0.196 176 E C 1.563 178.165 176.600 0.003 0.000 1.008 176 E CA 0.758 57.164 56.400 0.010 0.000 0.852 176 E CB 0.301 29.999 29.700 -0.003 0.000 0.783 176 E HN 0.377 nan 8.360 nan 0.000 0.505 177 V N -1.733 118.186 119.914 0.008 0.000 3.556 177 V HA 0.186 4.305 4.120 -0.002 0.000 0.287 177 V C 0.077 176.195 176.094 0.039 0.000 1.422 177 V CA -0.150 62.147 62.300 -0.006 0.000 1.038 177 V CB -0.060 31.726 31.823 -0.062 0.000 0.850 177 V HN 0.140 nan 8.190 nan 0.000 0.437 178 E N 0.758 121.034 120.200 0.127 0.000 2.413 178 E HA 0.768 5.117 4.350 -0.002 0.000 0.277 178 E C -0.914 175.824 176.600 0.229 0.000 0.958 178 E CA -0.164 56.358 56.400 0.203 0.000 0.779 178 E CB 2.194 32.108 29.700 0.355 0.000 1.278 178 E HN 0.439 nan 8.360 nan 0.000 0.456 179 S N 0.431 116.129 115.700 -0.004 0.000 2.643 179 S HA 0.341 4.809 4.470 -0.002 0.000 0.270 179 S C -0.636 173.329 174.600 -1.058 0.000 1.166 179 S CA -1.092 56.840 58.200 -0.447 0.000 0.815 179 S CB 1.301 64.358 63.200 -0.238 0.000 1.139 179 S HN 0.505 nan 8.310 nan 0.000 0.472 180 E N 1.490 120.931 120.200 -1.265 0.000 2.438 180 E HA 0.162 4.511 4.350 -0.002 0.000 0.261 180 E C -1.371 174.923 176.600 -0.510 0.000 1.103 180 E CA -1.036 54.795 56.400 -0.948 0.000 0.959 180 E CB 0.256 29.619 29.700 -0.562 0.000 0.958 180 E HN 0.581 nan 8.360 nan 0.000 0.447 181 P HA 0.109 nan 4.420 nan 0.000 0.252 181 P C 0.950 178.031 177.300 -0.365 0.000 1.218 181 P CA 0.493 63.379 63.100 -0.357 0.000 0.807 181 P CB 0.532 32.089 31.700 -0.238 0.000 1.072 182 L N -2.676 118.330 121.223 -0.361 0.000 2.766 182 L HA 0.279 4.617 4.340 -0.002 0.000 0.242 182 L C -0.022 176.905 176.870 0.096 0.000 1.136 182 L CA -0.113 54.583 54.840 -0.241 0.000 0.933 182 L CB -0.272 41.641 42.059 -0.243 0.000 1.241 182 L HN -0.121 nan 8.230 nan 0.000 0.522 183 W N 0.356 121.708 121.300 0.085 0.000 5.361 183 W HA -0.271 4.388 4.660 -0.002 0.000 0.385 183 W C 0.326 176.880 176.519 0.058 0.000 1.458 183 W CA -0.157 57.240 57.345 0.086 0.000 0.922 183 W CB -2.043 27.479 29.460 0.105 0.000 2.606 183 W HN 0.215 nan 8.180 nan 0.000 1.450 184 N N 1.382 120.137 118.700 0.092 0.000 2.476 184 N HA 0.310 5.049 4.740 -0.002 0.000 0.275 184 N C 0.426 175.950 175.510 0.023 0.000 1.190 184 N CA -0.694 52.378 53.050 0.037 0.000 0.977 184 N CB 0.482 38.947 38.487 -0.035 0.000 1.200 184 N HN 0.172 nan 8.380 nan 0.000 0.515 185 K N -0.762 119.625 120.400 -0.022 0.000 2.469 185 K HA 0.147 4.465 4.320 -0.002 0.000 0.274 185 K C 0.334 176.904 176.600 -0.049 0.000 0.983 185 K CA -0.659 55.601 56.287 -0.044 0.000 0.974 185 K CB 0.113 32.532 32.500 -0.136 0.000 0.913 185 K HN 0.298 nan 8.250 nan 0.000 0.493 186 V N 0.029 119.924 119.914 -0.030 0.000 3.432 186 V HA 0.037 4.156 4.120 -0.002 0.000 0.304 186 V C 0.533 176.611 176.094 -0.027 0.000 1.107 186 V CA -0.245 62.034 62.300 -0.034 0.000 1.153 186 V CB 0.737 32.547 31.823 -0.021 0.000 1.072 186 V HN 1.012 nan 8.190 nan 0.000 0.485 187 S N 0.783 116.470 115.700 -0.022 0.000 2.580 187 S HA 0.045 4.513 4.470 -0.002 0.000 0.266 187 S C 0.669 175.279 174.600 0.017 0.000 1.354 187 S CA 0.386 58.584 58.200 -0.004 0.000 1.008 187 S CB 0.487 63.680 63.200 -0.013 0.000 0.898 187 S HN 0.831 nan 8.310 nan 0.000 0.555 188 D N 1.648 122.075 120.400 0.044 0.000 2.133 188 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 188 D C 1.816 178.106 176.300 -0.017 0.000 0.997 188 D CA 1.891 55.914 54.000 0.038 0.000 0.840 188 D CB -0.456 40.366 40.800 0.037 0.000 0.947 188 D HN 0.784 nan 8.370 nan 0.000 0.452 189 E N 0.757 120.947 120.200 -0.016 0.000 2.077 189 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 189 E C 2.110 178.691 176.600 -0.033 0.000 0.989 189 E CA 0.801 57.184 56.400 -0.027 0.000 0.800 189 E CB -0.294 29.394 29.700 -0.020 0.000 0.746 189 E HN 0.252 nan 8.360 nan 0.000 0.452 190 Q N 0.202 119.986 119.800 -0.026 0.000 2.119 190 Q HA -0.030 4.309 4.340 -0.002 0.000 0.201 190 Q C 2.397 178.378 176.000 -0.032 0.000 0.972 190 Q CA 0.868 56.655 55.803 -0.026 0.000 0.847 190 Q CB -0.216 28.509 28.738 -0.022 0.000 0.903 190 Q HN 0.372 nan 8.270 nan 0.000 0.433 191 L N 0.662 121.863 121.223 -0.037 0.000 2.046 191 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 191 L C 2.631 179.428 176.870 -0.122 0.000 1.077 191 L CA 1.309 56.112 54.840 -0.062 0.000 0.747 191 L CB -0.510 41.524 42.059 -0.043 0.000 0.896 191 L HN 0.203 nan 8.230 nan 0.000 0.432 192 K N 0.629 120.944 120.400 -0.140 0.000 2.063 192 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 192 K C 1.185 177.731 176.600 -0.089 0.000 1.048 192 K CA 1.036 57.222 56.287 -0.168 0.000 0.928 192 K CB -0.035 32.396 32.500 -0.116 0.000 0.713 192 K HN 0.277 nan 8.250 nan 0.000 0.442 196 A N 0.771 123.624 122.820 0.054 0.000 1.883 196 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 196 A C 2.089 179.682 177.584 0.014 0.000 1.186 196 A CA 2.423 54.492 52.037 0.052 0.000 0.624 196 A CB -0.438 18.579 19.000 0.028 0.000 0.822 196 A HN 0.354 nan 8.150 nan 0.000 0.444 197 K N -1.143 119.238 120.400 -0.030 0.000 2.097 197 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 197 K C 1.192 177.636 176.600 -0.260 0.000 1.049 197 K CA 1.482 57.677 56.287 -0.152 0.000 0.933 197 K CB -0.257 32.118 32.500 -0.209 0.000 0.717 197 K HN 0.682 nan 8.250 nan 0.000 0.442 198 H N -0.902 118.163 119.070 -0.008 0.000 2.524 198 H HA 0.098 4.653 4.556 -0.002 0.000 0.280 198 H C 0.675 176.009 175.328 0.011 0.000 1.018 198 H CA 0.728 56.772 56.048 -0.007 0.000 1.165 198 H CB 0.544 30.294 29.762 -0.019 0.000 1.411 198 H HN 0.524 nan 8.280 nan 0.000 0.569 199 G N 1.734 110.583 108.800 0.082 0.000 2.221 199 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.265 199 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.265 199 G C 0.050 175.006 174.900 0.093 0.000 1.041 199 G CA 0.045 45.184 45.100 0.065 0.000 0.807 199 G HN 0.376 nan 8.290 nan 0.000 0.502 200 I N 0.458 121.116 120.570 0.146 0.000 2.330 200 I HA 0.436 4.604 4.170 -0.002 0.000 0.289 200 I C 0.961 177.240 176.117 0.269 0.000 1.001 200 I CA -0.829 60.581 61.300 0.183 0.000 1.193 200 I CB 1.007 39.132 38.000 0.208 0.000 1.345 200 I HN 0.076 nan 8.210 nan 0.000 0.461 201 R N 3.721 124.306 120.500 0.142 0.000 2.608 201 R HA 0.279 4.617 4.340 -0.002 0.000 0.255 201 R C 1.457 177.592 176.300 -0.274 0.000 1.086 201 R CA -0.724 55.381 56.100 0.007 0.000 1.125 201 R CB 0.567 30.827 30.300 -0.067 0.000 1.193 201 R HN 0.655 nan 8.270 nan 0.000 0.553 202 H N 0.805 119.287 119.070 -0.981 0.000 2.456 202 H HA -0.104 4.450 4.556 -0.002 0.000 0.296 202 H C 0.248 175.411 175.328 -0.275 0.000 1.079 202 H CA 1.699 57.235 56.048 -0.853 0.000 1.322 202 H CB 0.015 29.203 29.762 -0.958 0.000 1.388 202 H HN 0.635 nan 8.280 nan 0.000 0.538 203 D N 0.809 120.727 120.400 -0.804 0.000 2.388 203 D HA 0.056 4.695 4.640 -0.002 0.000 0.221 203 D C -0.150 176.027 176.300 -0.204 0.000 1.133 203 D CA -0.342 53.341 54.000 -0.529 0.000 0.831 203 D CB -0.427 39.999 40.800 -0.625 0.000 0.962 203 D HN 0.090 nan 8.370 nan 0.000 0.502 204 T N 0.740 115.225 114.554 -0.115 0.000 2.780 204 T HA 0.276 4.624 4.350 -0.002 0.000 0.294 204 T C 0.187 174.932 174.700 0.076 0.000 0.949 204 T CA -0.225 61.881 62.100 0.010 0.000 1.074 204 T CB 1.263 70.158 68.868 0.045 0.000 0.910 204 T HN -0.014 nan 8.240 nan 0.000 0.501 205 T N 3.546 118.187 114.554 0.144 0.000 2.870 205 T HA 0.329 4.678 4.350 -0.002 0.000 0.300 205 T C 0.125 174.960 174.700 0.226 0.000 0.989 205 T CA -0.369 61.844 62.100 0.189 0.000 1.139 205 T CB 0.366 69.382 68.868 0.246 0.000 0.920 205 T HN 0.318 nan 8.240 nan 0.000 0.537 206 V N 5.395 125.420 119.914 0.186 0.000 2.409 206 V HA 0.448 4.566 4.120 -0.002 0.000 0.291 206 V C -0.145 176.059 176.094 0.183 0.000 1.020 206 V CA -0.805 61.604 62.300 0.181 0.000 0.848 206 V CB 1.353 33.253 31.823 0.128 0.000 0.990 206 V HN 0.752 nan 8.190 nan 0.000 0.430 207 I N 6.221 126.924 120.570 0.222 0.000 2.328 207 I HA 0.438 4.607 4.170 -0.002 0.000 0.287 207 I C -0.375 175.865 176.117 0.205 0.000 1.012 207 I CA -0.041 61.390 61.300 0.219 0.000 1.195 207 I CB 1.225 39.388 38.000 0.271 0.000 1.350 207 I HN 0.373 nan 8.210 nan 0.000 0.464 208 L N 7.367 128.684 121.223 0.158 0.000 2.334 208 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 208 L C -0.749 176.245 176.870 0.207 0.000 1.036 208 L CA -0.714 54.190 54.840 0.107 0.000 0.807 208 L CB 1.243 43.302 42.059 0.001 0.000 1.231 208 L HN 0.527 nan 8.230 nan 0.000 0.438 209 Y N 0.455 120.787 120.300 0.053 0.000 2.588 209 Y HA 0.931 5.479 4.550 -0.002 0.000 0.343 209 Y C -0.467 175.482 175.900 0.083 0.000 1.065 209 Y CA -1.143 57.014 58.100 0.095 0.000 1.038 209 Y CB 1.684 40.236 38.460 0.153 0.000 1.297 209 Y HN 0.527 nan 8.280 nan 0.000 0.467 210 G N 1.319 110.220 108.800 0.169 0.000 2.672 210 G HA2 0.463 4.422 3.960 -0.002 0.000 0.292 210 G HA3 0.463 4.422 3.960 -0.002 0.000 0.292 210 G C -0.670 174.417 174.900 0.311 0.000 1.375 210 G CA -1.259 43.887 45.100 0.076 0.000 0.890 210 G HN 0.618 nan 8.290 nan 0.000 0.476 211 R N -0.489 120.166 120.500 0.259 0.000 2.120 211 R HA 0.059 4.397 4.340 -0.002 0.000 0.234 211 R C 0.006 176.472 176.300 0.277 0.000 1.123 211 R CA 1.118 57.410 56.100 0.320 0.000 0.975 211 R CB 0.123 30.558 30.300 0.224 0.000 0.866 211 R HN 0.488 nan 8.270 nan 0.000 0.446 212 D N -1.195 119.361 120.400 0.260 0.000 2.375 212 D HA 0.095 4.734 4.640 -0.002 0.000 0.247 212 D C 0.786 177.253 176.300 0.278 0.000 1.061 212 D CA -0.347 53.819 54.000 0.276 0.000 0.834 212 D CB 2.260 43.317 40.800 0.430 0.000 1.247 212 D HN -0.272 nan 8.370 nan 0.000 0.489 213 V N 2.122 122.168 119.914 0.219 0.000 2.407 213 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 213 V C 2.160 178.372 176.094 0.198 0.000 1.055 213 V CA 1.564 63.974 62.300 0.183 0.000 1.049 213 V CB -0.797 31.123 31.823 0.162 0.000 0.662 213 V HN 0.614 nan 8.190 nan 0.000 0.455 214 Y N 1.550 121.873 120.300 0.038 0.000 2.403 214 Y HA 0.001 4.550 4.550 -0.002 0.000 0.291 214 Y C 2.265 178.028 175.900 -0.228 0.000 1.143 214 Y CA 0.620 58.710 58.100 -0.017 0.000 1.257 214 Y CB -1.702 36.835 38.460 0.127 0.000 0.984 214 Y HN 0.127 nan 8.280 nan 0.000 0.550 215 A N 1.594 124.293 122.820 -0.202 0.000 1.873 215 A HA 0.043 4.361 4.320 -0.002 0.000 0.215 215 A C 2.617 179.871 177.584 -0.549 0.000 1.186 215 A CA 2.173 53.730 52.037 -0.800 0.000 0.616 215 A CB -1.354 17.384 19.000 -0.437 0.000 0.823 215 A HN 0.606 nan 8.150 nan 0.000 0.442 216 A N -0.138 122.526 122.820 -0.260 0.000 1.933 216 A HA 0.153 4.471 4.320 -0.002 0.000 0.218 216 A C 2.477 179.952 177.584 -0.181 0.000 1.175 216 A CA 2.098 54.017 52.037 -0.196 0.000 0.628 216 A CB -0.955 18.008 19.000 -0.061 0.000 0.814 216 A HN 1.049 nan 8.150 nan 0.000 0.444 217 A N -0.239 122.485 122.820 -0.159 0.000 1.930 217 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 217 A C 2.157 179.624 177.584 -0.195 0.000 1.175 217 A CA 2.027 53.984 52.037 -0.134 0.000 0.627 217 A CB -0.417 18.508 19.000 -0.125 0.000 0.815 217 A HN 0.479 nan 8.150 nan 0.000 0.443 218 R N 0.109 120.400 120.500 -0.349 0.000 2.073 218 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 218 R C 1.791 177.908 176.300 -0.306 0.000 1.134 218 R CA 2.280 58.139 56.100 -0.403 0.000 0.952 218 R CB -1.198 28.605 30.300 -0.827 0.000 0.850 218 R HN 0.237 nan 8.270 nan 0.000 0.433 219 V N 1.045 120.762 119.914 -0.328 0.000 2.343 219 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 219 V C 2.421 178.430 176.094 -0.141 0.000 1.051 219 V CA 1.938 64.097 62.300 -0.234 0.000 1.036 219 V CB -1.089 30.573 31.823 -0.267 0.000 0.654 219 V HN 0.558 nan 8.190 nan 0.000 0.451 220 A N -0.602 122.150 122.820 -0.114 0.000 1.877 220 A HA -0.291 4.027 4.320 -0.002 0.000 0.216 220 A C 2.279 179.859 177.584 -0.007 0.000 1.186 220 A CA 2.043 54.062 52.037 -0.030 0.000 0.620 220 A CB -0.610 18.394 19.000 0.006 0.000 0.822 220 A HN 0.504 nan 8.150 nan 0.000 0.443 221 Q N 0.091 119.853 119.800 -0.063 0.000 2.124 221 Q HA -0.080 4.258 4.340 -0.002 0.000 0.202 221 Q C 0.975 176.912 176.000 -0.105 0.000 0.977 221 Q CA 0.771 56.486 55.803 -0.148 0.000 0.850 221 Q CB -0.279 28.241 28.738 -0.363 0.000 0.901 221 Q HN 0.672 nan 8.270 nan 0.000 0.429 225 Y N 2.220 122.533 120.300 0.022 0.000 2.114 225 Y HA -0.280 4.268 4.550 -0.002 0.000 0.282 225 Y C 2.303 178.227 175.900 0.041 0.000 1.165 225 Y CA 2.401 60.511 58.100 0.016 0.000 1.148 225 Y CB -0.251 38.188 38.460 -0.034 0.000 0.972 225 Y HN 0.165 nan 8.280 nan 0.000 0.504 226 A N -0.346 122.449 122.820 -0.043 0.000 1.933 226 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 226 A C 2.029 179.612 177.584 -0.001 0.000 1.175 226 A CA 1.916 53.859 52.037 -0.158 0.000 0.628 226 A CB -1.281 17.667 19.000 -0.087 0.000 0.814 226 A HN 1.183 nan 8.150 nan 0.000 0.444 227 G N -2.812 106.094 108.800 0.176 0.000 2.276 227 G HA2 0.004 3.963 3.960 -0.002 0.000 0.177 227 G HA3 0.004 3.963 3.960 -0.002 0.000 0.177 227 G C -0.067 175.053 174.900 0.366 0.000 1.017 227 G CA -0.144 45.128 45.100 0.287 0.000 0.750 227 G HN 0.712 nan 8.290 nan 0.000 0.506 228 V N 1.839 121.993 119.914 0.401 0.000 2.450 228 V HA 0.136 4.254 4.120 -0.002 0.000 0.281 228 V C 1.720 177.905 176.094 0.152 0.000 1.019 228 V CA 0.876 63.337 62.300 0.268 0.000 1.062 228 V CB 1.060 33.036 31.823 0.255 0.000 0.979 228 V HN 0.412 nan 8.190 nan 0.000 0.477 229 K N 2.383 122.837 120.400 0.090 0.000 2.062 229 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 229 K C 0.557 177.194 176.600 0.062 0.000 1.051 229 K CA 1.046 57.375 56.287 0.071 0.000 0.941 229 K CB 0.127 32.651 32.500 0.041 0.000 0.719 229 K HN 0.673 nan 8.250 nan 0.000 0.440 230 D N 0.933 121.370 120.400 0.062 0.000 2.464 230 D HA 0.182 4.821 4.640 -0.002 0.000 0.243 230 D C -1.592 174.764 176.300 0.094 0.000 1.104 230 D CA -0.393 53.648 54.000 0.067 0.000 0.883 230 D CB 0.907 41.747 40.800 0.067 0.000 1.050 230 D HN -0.276 nan 8.370 nan 0.000 0.524 231 V N 4.783 124.752 119.914 0.092 0.000 2.540 231 V HA 0.617 4.735 4.120 -0.002 0.000 0.302 231 V C 0.255 176.405 176.094 0.094 0.000 1.035 231 V CA -0.755 61.607 62.300 0.103 0.000 0.873 231 V CB 1.863 33.749 31.823 0.106 0.000 0.992 231 V HN 0.383 nan 8.190 nan 0.000 0.428 232 R N 4.029 124.592 120.500 0.105 0.000 2.867 232 R HA 0.802 5.140 4.340 -0.002 0.000 0.268 232 R C -1.620 174.750 176.300 0.117 0.000 1.014 232 R CA -0.940 55.221 56.100 0.100 0.000 0.946 232 R CB 2.486 32.837 30.300 0.086 0.000 1.208 232 R HN 0.487 nan 8.270 nan 0.000 0.477 233 L N 1.696 122.995 121.223 0.127 0.000 2.354 233 L HA 0.440 4.779 4.340 -0.002 0.000 0.269 233 L C -0.785 176.185 176.870 0.167 0.000 1.005 233 L CA -1.315 53.614 54.840 0.149 0.000 0.819 233 L CB 1.909 44.059 42.059 0.152 0.000 1.311 233 L HN 0.326 nan 8.230 nan 0.000 0.423 234 L N 2.366 123.708 121.223 0.198 0.000 2.369 234 L HA 0.193 4.532 4.340 -0.002 0.000 0.279 234 L C -0.042 176.941 176.870 0.189 0.000 1.108 234 L CA 0.161 55.115 54.840 0.190 0.000 0.852 234 L CB 0.257 42.442 42.059 0.210 0.000 1.169 234 L HN 0.407 nan 8.230 nan 0.000 0.452 235 D N 4.276 124.779 120.400 0.172 0.000 2.434 235 D HA 0.357 4.996 4.640 -0.002 0.000 0.252 235 D C 1.206 177.575 176.300 0.115 0.000 1.185 235 D CA 1.355 55.452 54.000 0.163 0.000 0.886 235 D CB 0.698 41.591 40.800 0.154 0.000 1.148 235 D HN 0.878 nan 8.370 nan 0.000 0.483 236 G N 2.357 111.209 108.800 0.087 0.000 2.199 236 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.254 236 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.254 236 G C 0.940 175.888 174.900 0.080 0.000 0.982 236 G CA 0.362 45.472 45.100 0.017 0.000 0.632 236 G HN 1.525 nan 8.290 nan 0.000 0.529 237 G N -0.967 107.931 108.800 0.165 0.000 2.645 237 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.239 237 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.239 237 G C 0.990 176.075 174.900 0.308 0.000 1.331 237 G CA 0.827 46.094 45.100 0.279 0.000 0.890 237 G HN 1.515 nan 8.290 nan 0.000 0.572 238 W N 0.580 122.049 121.300 0.282 0.000 2.325 238 W HA -0.183 4.476 4.660 -0.002 0.000 0.299 238 W C 2.237 178.873 176.519 0.195 0.000 1.215 238 W CA 2.801 60.292 57.345 0.242 0.000 1.244 238 W CB -0.189 29.476 29.460 0.342 0.000 1.140 238 W HN 0.653 nan 8.180 nan 0.000 0.523 239 Q N 0.815 120.632 119.800 0.028 0.000 2.181 239 Q HA -0.192 4.147 4.340 -0.002 0.000 0.205 239 Q C 2.440 178.325 176.000 -0.192 0.000 0.980 239 Q CA 3.322 59.048 55.803 -0.128 0.000 0.862 239 Q CB -0.850 27.916 28.738 0.047 0.000 0.905 239 Q HN 0.387 nan 8.270 nan 0.000 0.429 240 T N -2.821 111.676 114.554 -0.095 0.000 2.821 240 T HA -0.167 4.181 4.350 -0.002 0.000 0.267 240 T C 1.567 176.181 174.700 -0.143 0.000 1.046 240 T CA 1.018 63.070 62.100 -0.080 0.000 1.139 240 T CB -0.814 68.054 68.868 0.001 0.000 0.871 240 T HN 0.526 nan 8.240 nan 0.000 0.454 241 W N 1.546 122.604 121.300 -0.402 0.000 2.355 241 W HA -0.110 4.549 4.660 -0.002 0.000 0.309 241 W C 2.681 178.836 176.519 -0.607 0.000 1.206 241 W CA 1.523 58.569 57.345 -0.498 0.000 1.284 241 W CB -0.654 28.443 29.460 -0.605 0.000 1.145 241 W HN 0.415 nan 8.180 nan 0.000 0.502 242 S N 0.688 115.990 115.700 -0.663 0.000 2.359 242 S HA -0.210 4.258 4.470 -0.002 0.000 0.224 242 S C 1.324 175.743 174.600 -0.302 0.000 1.035 242 S CA 2.123 60.003 58.200 -0.533 0.000 1.018 242 S CB -0.500 62.370 63.200 -0.552 0.000 0.876 242 S HN 0.158 nan 8.310 nan 0.000 0.448 243 D N 1.149 121.397 120.400 -0.253 0.000 2.264 243 D HA 0.084 4.723 4.640 -0.002 0.000 0.208 243 D C 1.879 178.062 176.300 -0.195 0.000 0.966 243 D CA 1.029 54.927 54.000 -0.169 0.000 0.864 243 D CB -0.437 40.294 40.800 -0.114 0.000 0.933 243 D HN 0.484 nan 8.370 nan 0.000 0.499 244 A N -0.073 122.578 122.820 -0.281 0.000 2.167 244 A HA 0.318 4.636 4.320 -0.002 0.000 0.214 244 A C 1.866 179.241 177.584 -0.350 0.000 1.151 244 A CA 1.112 52.959 52.037 -0.317 0.000 0.735 244 A CB -0.440 18.309 19.000 -0.418 0.000 0.802 244 A HN 0.244 nan 8.150 nan 0.000 0.467 245 G N -1.138 107.460 108.800 -0.337 0.000 2.179 245 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.257 245 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.257 245 G C 0.128 174.813 174.900 -0.359 0.000 1.010 245 G CA 0.516 45.452 45.100 -0.274 0.000 0.736 245 G HN 0.462 nan 8.290 nan 0.000 0.513 246 L N 0.298 121.151 121.223 -0.617 0.000 2.466 246 L HA 0.420 4.758 4.340 -0.002 0.000 0.257 246 L C -1.254 175.445 176.870 -0.285 0.000 1.189 246 L CA -2.099 52.297 54.840 -0.738 0.000 0.813 246 L CB 0.330 41.446 42.059 -1.572 0.000 1.118 246 L HN -0.065 nan 8.230 nan 0.000 0.471 247 P HA 0.110 nan 4.420 nan 0.000 0.270 247 P C -1.100 176.422 177.300 0.370 0.000 1.223 247 P CA -0.167 63.010 63.100 0.127 0.000 0.785 247 P CB 0.692 32.479 31.700 0.146 0.000 0.923 248 V N -1.933 118.125 119.914 0.241 0.000 3.102 248 V HA 0.653 4.772 4.120 -0.002 0.000 0.312 248 V C -0.619 175.482 176.094 0.011 0.000 1.135 248 V CA -0.867 61.556 62.300 0.206 0.000 1.022 248 V CB 2.273 34.252 31.823 0.261 0.000 1.056 248 V HN 0.435 nan 8.190 nan 0.000 0.436 249 E N 1.063 121.139 120.200 -0.207 0.000 2.339 249 E HA 0.744 5.093 4.350 -0.002 0.000 0.262 249 E C -0.962 175.202 176.600 -0.727 0.000 0.934 249 E CA -1.073 55.107 56.400 -0.367 0.000 0.802 249 E CB 2.739 32.284 29.700 -0.259 0.000 1.275 249 E HN 0.874 nan 8.360 nan 0.000 0.427 250 R N -0.391 119.844 120.500 -0.440 0.000 2.869 250 R HA 0.817 5.155 4.340 -0.002 0.000 0.263 250 R C -0.092 176.180 176.300 -0.046 0.000 1.066 250 R CA -0.298 55.622 56.100 -0.299 0.000 0.960 250 R CB 1.386 31.604 30.300 -0.137 0.000 1.221 250 R HN 0.697 nan 8.270 nan 0.000 0.474 251 G N 0.355 109.175 108.800 0.033 0.000 2.685 251 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.387 251 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.387 251 G C -0.370 174.648 174.900 0.197 0.000 1.324 251 G CA -0.436 44.722 45.100 0.097 0.000 0.878 251 G HN 1.125 nan 8.290 nan 0.000 0.527 252 T N -0.129 114.508 114.554 0.139 0.000 2.932 252 T HA 0.502 4.850 4.350 -0.002 0.000 0.312 252 T C -2.064 172.752 174.700 0.193 0.000 1.071 252 T CA -0.216 61.961 62.100 0.129 0.000 1.128 252 T CB 0.961 69.856 68.868 0.045 0.000 0.984 252 T HN 0.554 nan 8.240 nan 0.000 0.549 253 P HA 0.241 nan 4.420 nan 0.000 0.264 253 P C -2.183 175.164 177.300 0.079 0.000 1.193 253 P CA -0.904 62.267 63.100 0.118 0.000 0.763 253 P CB -0.678 30.977 31.700 -0.075 0.000 0.810 254 P HA 0.095 nan 4.420 nan 0.000 0.270 254 P C -0.044 177.272 177.300 0.027 0.000 1.223 254 P CA -0.182 62.955 63.100 0.061 0.000 0.785 254 P CB 0.476 32.219 31.700 0.072 0.000 0.923 255 K N 0.776 121.182 120.400 0.010 0.000 2.484 255 K HA 0.148 4.467 4.320 -0.002 0.000 0.280 255 K C -0.744 175.848 176.600 -0.012 0.000 1.013 255 K CA 0.046 56.327 56.287 -0.011 0.000 1.029 255 K CB 0.065 32.558 32.500 -0.012 0.000 0.902 255 K HN 0.141 nan 8.250 nan 0.000 0.481 256 V N 4.988 124.884 119.914 -0.030 0.000 2.435 256 V HA 0.166 4.285 4.120 -0.002 0.000 0.290 256 V C 0.054 176.127 176.094 -0.036 0.000 1.030 256 V CA -0.826 61.457 62.300 -0.028 0.000 0.881 256 V CB 1.498 33.305 31.823 -0.026 0.000 0.983 256 V HN 0.695 nan 8.190 nan 0.000 0.445 257 K N 3.464 123.847 120.400 -0.028 0.000 2.436 257 K HA 0.405 4.724 4.320 -0.002 0.000 0.282 257 K C 0.312 176.900 176.600 -0.021 0.000 1.044 257 K CA -0.134 56.137 56.287 -0.025 0.000 1.028 257 K CB 0.509 32.994 32.500 -0.025 0.000 0.919 257 K HN 0.885 nan 8.250 nan 0.000 0.474 258 A N 4.434 127.241 122.820 -0.022 0.000 2.386 258 A HA 0.126 4.444 4.320 -0.002 0.000 0.248 258 A C -0.440 177.149 177.584 0.008 0.000 1.082 258 A CA -0.162 51.867 52.037 -0.013 0.000 0.789 258 A CB 0.388 19.375 19.000 -0.022 0.000 1.025 258 A HN 0.766 nan 8.150 nan 0.000 0.490 259 E N 2.322 122.540 120.200 0.031 0.000 2.346 259 E HA 0.204 4.552 4.350 -0.002 0.000 0.239 259 E C -2.035 174.607 176.600 0.070 0.000 0.943 259 E CA -1.530 54.902 56.400 0.053 0.000 0.751 259 E CB 1.226 30.972 29.700 0.077 0.000 1.241 259 E HN 0.480 nan 8.360 nan 0.000 0.423 260 P HA -0.051 nan 4.420 nan 0.000 0.226 260 P C -0.225 177.120 177.300 0.074 0.000 1.153 260 P CA 0.759 63.888 63.100 0.049 0.000 0.777 260 P CB 0.600 32.317 31.700 0.028 0.000 0.794 261 D N -0.388 120.067 120.400 0.092 0.000 2.453 261 D HA 0.091 4.729 4.640 -0.002 0.000 0.238 261 D C 0.298 176.703 176.300 0.176 0.000 1.088 261 D CA -0.647 53.419 54.000 0.110 0.000 0.854 261 D CB 1.145 41.986 40.800 0.069 0.000 1.076 261 D HN -0.118 nan 8.370 nan 0.000 0.533 262 F N 2.009 121.985 119.950 0.043 0.000 2.186 262 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 262 F C 1.868 177.748 175.800 0.133 0.000 1.090 262 F CA 1.854 59.899 58.000 0.075 0.000 1.307 262 F CB 0.227 39.254 39.000 0.044 0.000 1.019 262 F HN 0.612 nan 8.300 nan 0.000 0.489 263 G N -0.291 108.533 108.800 0.041 0.000 2.195 263 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.224 263 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.224 263 G C -0.034 174.648 174.900 -0.362 0.000 0.990 263 G CA 0.233 45.274 45.100 -0.098 0.000 0.639 263 G HN 1.096 nan 8.290 nan 0.000 0.514 264 V N -3.384 116.348 119.914 -0.303 0.000 3.159 264 V HA 0.805 4.923 4.120 -0.002 0.000 0.308 264 V C -0.059 176.064 176.094 0.048 0.000 1.190 264 V CA -1.689 60.484 62.300 -0.212 0.000 1.037 264 V CB 1.670 33.286 31.823 -0.345 0.000 1.060 264 V HN 0.226 nan 8.190 nan 0.000 0.437 265 K N 1.856 122.263 120.400 0.013 0.000 2.350 265 K HA 0.522 4.840 4.320 -0.002 0.000 0.279 265 K C -0.720 175.905 176.600 0.042 0.000 1.027 265 K CA -0.097 56.210 56.287 0.032 0.000 0.969 265 K CB 1.059 33.557 32.500 -0.003 0.000 0.954 265 K HN 0.585 nan 8.250 nan 0.000 0.474 266 I N 5.731 126.309 120.570 0.013 0.000 2.365 266 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 266 I C -1.801 174.254 176.117 -0.103 0.000 1.004 266 I CA -2.047 59.208 61.300 -0.074 0.000 1.311 266 I CB 1.183 39.091 38.000 -0.153 0.000 1.401 266 I HN 0.417 nan 8.210 nan 0.000 0.491 267 P HA 0.320 nan 4.420 nan 0.000 0.298 267 P C -0.138 177.022 177.300 -0.234 0.000 1.314 267 P CA -0.558 62.308 63.100 -0.390 0.000 0.854 267 P CB 2.093 33.246 31.700 -0.912 0.000 1.019 268 A N 2.875 125.606 122.820 -0.148 0.000 2.072 268 A HA -0.024 4.294 4.320 -0.002 0.000 0.216 268 A C 0.975 178.524 177.584 -0.059 0.000 1.156 268 A CA 1.061 53.063 52.037 -0.057 0.000 0.701 268 A CB -0.306 18.704 19.000 0.017 0.000 0.816 268 A HN 0.497 nan 8.150 nan 0.000 0.458 269 Q N -0.711 119.023 119.800 -0.110 0.000 2.928 269 Q HA 0.180 4.518 4.340 -0.002 0.000 0.353 269 Q C -2.248 173.753 176.000 0.001 0.000 0.870 269 Q CA -1.575 54.219 55.803 -0.016 0.000 0.963 269 Q CB 1.012 29.786 28.738 0.060 0.000 1.419 269 Q HN 0.428 nan 8.270 nan 0.000 0.396 270 P HA -0.203 nan 4.420 nan 0.000 0.220 270 P C 1.226 178.656 177.300 0.216 0.000 1.148 270 P CA 1.197 64.370 63.100 0.122 0.000 0.803 270 P CB 0.319 32.063 31.700 0.074 0.000 0.782 271 Q N 0.068 119.957 119.800 0.148 0.000 2.437 271 Q HA -0.052 4.287 4.340 -0.002 0.000 0.210 271 Q C 1.007 177.115 176.000 0.180 0.000 0.972 271 Q CA 0.634 56.524 55.803 0.145 0.000 0.903 271 Q CB -1.183 27.625 28.738 0.116 0.000 0.967 271 Q HN 0.304 nan 8.270 nan 0.000 0.486 278 Q N 1.298 121.070 119.800 -0.047 0.000 2.079 278 Q HA 0.044 4.383 4.340 -0.002 0.000 0.200 278 Q C 2.143 178.087 176.000 -0.093 0.000 0.974 278 Q CA 1.844 57.621 55.803 -0.042 0.000 0.840 278 Q CB -0.070 28.662 28.738 -0.010 0.000 0.898 278 Q HN 0.241 nan 8.270 nan 0.000 0.430 279 A N 1.366 124.054 122.820 -0.220 0.000 1.877 279 A HA -0.226 4.092 4.320 -0.002 0.000 0.216 279 A C 2.044 179.497 177.584 -0.218 0.000 1.186 279 A CA 1.513 53.343 52.037 -0.344 0.000 0.620 279 A CB -0.577 17.841 19.000 -0.970 0.000 0.822 279 A HN 0.237 nan 8.150 nan 0.000 0.443 280 R N -0.506 119.934 120.500 -0.101 0.000 2.117 280 R HA -0.160 4.179 4.340 -0.002 0.000 0.243 280 R C 2.122 178.434 176.300 0.020 0.000 1.143 280 R CA 1.600 57.740 56.100 0.066 0.000 0.968 280 R CB -0.715 29.683 30.300 0.164 0.000 0.863 280 R HN 0.482 nan 8.270 nan 0.000 0.444 281 G N 0.403 109.200 108.800 -0.004 0.000 2.535 281 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.218 281 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.218 281 G C 1.292 176.189 174.900 -0.005 0.000 1.122 281 G CA 0.290 45.394 45.100 0.007 0.000 0.769 281 G HN 0.271 nan 8.290 nan 0.000 0.549 282 L N -0.199 121.000 121.223 -0.040 0.000 2.509 282 L HA 0.304 4.643 4.340 -0.002 0.000 0.222 282 L C 0.932 177.766 176.870 -0.061 0.000 1.123 282 L CA -0.292 54.523 54.840 -0.042 0.000 0.856 282 L CB -0.168 41.856 42.059 -0.058 0.000 0.985 282 L HN 0.097 nan 8.230 nan 0.000 0.456 283 L N -0.366 120.793 121.223 -0.108 0.000 2.452 283 L HA 0.074 4.413 4.340 -0.002 0.000 0.267 283 L C 0.390 177.147 176.870 -0.189 0.000 1.188 283 L CA -0.122 54.553 54.840 -0.276 0.000 0.821 283 L CB -0.104 41.685 42.059 -0.450 0.000 1.102 283 L HN 0.296 nan 8.230 nan 0.000 0.470 284 H N -0.078 119.028 119.070 0.060 0.000 2.826 284 H HA -0.151 4.404 4.556 -0.002 0.000 0.306 284 H C -0.427 174.932 175.328 0.051 0.000 1.235 284 H CA 0.266 56.351 56.048 0.061 0.000 1.150 284 H CB -1.252 28.545 29.762 0.058 0.000 1.409 284 H HN 0.515 nan 8.280 nan 0.000 0.420 285 R N -0.096 120.461 120.500 0.094 0.000 2.837 285 R HA 0.308 4.647 4.340 -0.002 0.000 0.271 285 R C 0.336 176.675 176.300 0.064 0.000 0.993 285 R CA -0.895 55.248 56.100 0.073 0.000 0.931 285 R CB 1.215 31.543 30.300 0.047 0.000 1.206 285 R HN 0.055 nan 8.270 nan 0.000 0.474 286 Q N 0.658 120.491 119.800 0.055 0.000 2.391 286 Q HA -0.037 4.301 4.340 -0.002 0.000 0.211 286 Q C 0.347 176.367 176.000 0.033 0.000 0.908 286 Q CA 0.891 56.724 55.803 0.049 0.000 0.920 286 Q CB 0.411 29.175 28.738 0.045 0.000 1.056 286 Q HN 0.644 nan 8.270 nan 0.000 0.523 287 D N -0.486 119.930 120.400 0.026 0.000 2.342 287 D HA 0.273 4.912 4.640 -0.002 0.000 0.221 287 D C -0.062 176.243 176.300 0.008 0.000 1.101 287 D CA -0.127 53.880 54.000 0.013 0.000 0.837 287 D CB 0.366 41.173 40.800 0.011 0.000 0.938 287 D HN 0.003 nan 8.370 nan 0.000 0.508 288 A N -0.688 122.140 122.820 0.013 0.000 2.604 288 A HA 0.657 4.976 4.320 -0.002 0.000 0.295 288 A C -1.191 176.394 177.584 0.002 0.000 1.067 288 A CA -0.693 51.344 52.037 0.001 0.000 0.683 288 A CB 1.774 20.772 19.000 -0.002 0.000 1.281 288 A HN -0.009 nan 8.150 nan 0.000 0.407 289 S N 0.162 115.850 115.700 -0.021 0.000 2.547 289 S HA 0.604 5.072 4.470 -0.002 0.000 0.281 289 S C -1.388 173.174 174.600 -0.063 0.000 1.118 289 S CA -0.410 57.776 58.200 -0.023 0.000 0.947 289 S CB 1.464 64.655 63.200 -0.014 0.000 1.053 289 S HN 0.951 nan 8.310 nan 0.000 0.482 290 L N 4.403 125.611 121.223 -0.025 0.000 2.272 290 L HA 0.666 5.005 4.340 -0.002 0.000 0.289 290 L C -1.186 175.757 176.870 0.122 0.000 1.032 290 L CA -0.258 54.598 54.840 0.027 0.000 0.810 290 L CB 0.984 43.028 42.059 -0.026 0.000 1.205 290 L HN 0.454 nan 8.230 nan 0.000 0.422 291 V N 4.105 124.078 119.914 0.099 0.000 2.409 291 V HA 0.399 4.518 4.120 -0.002 0.000 0.291 291 V C 0.168 176.199 176.094 -0.106 0.000 1.020 291 V CA -0.585 61.715 62.300 0.001 0.000 0.848 291 V CB 1.511 33.223 31.823 -0.186 0.000 0.990 291 V HN 0.817 nan 8.190 nan 0.000 0.430 292 S N 5.959 121.543 115.700 -0.192 0.000 2.448 292 S HA 0.388 4.857 4.470 -0.002 0.000 0.279 292 S C 0.045 174.526 174.600 -0.197 0.000 1.195 292 S CA -0.617 57.291 58.200 -0.487 0.000 1.051 292 S CB -0.060 63.142 63.200 0.003 0.000 0.948 292 S HN 0.492 nan 8.310 nan 0.000 0.493 293 I N 6.708 127.155 120.570 -0.205 0.000 2.373 293 I HA 0.336 4.505 4.170 -0.002 0.000 0.287 293 I C 0.595 176.733 176.117 0.036 0.000 1.124 293 I CA 0.143 61.419 61.300 -0.041 0.000 1.273 293 I CB -0.951 37.029 38.000 -0.034 0.000 1.578 293 I HN 0.564 nan 8.210 nan 0.000 0.572 294 R N 1.401 121.980 120.500 0.131 0.000 2.807 294 R HA 0.482 4.820 4.340 -0.002 0.000 0.276 294 R C 0.267 176.779 176.300 0.353 0.000 0.979 294 R CA -0.664 55.551 56.100 0.191 0.000 0.928 294 R CB 2.342 32.718 30.300 0.126 0.000 1.191 294 R HN 0.430 nan 8.270 nan 0.000 0.471 295 S N 0.560 116.402 115.700 0.237 0.000 2.576 295 S HA -0.056 4.412 4.470 -0.002 0.000 0.272 295 S C 1.014 175.763 174.600 0.247 0.000 1.352 295 S CA -0.736 57.632 58.200 0.280 0.000 1.021 295 S CB 0.642 63.928 63.200 0.144 0.000 0.887 295 S HN 0.799 nan 8.310 nan 0.000 0.542 296 W N 2.181 123.481 121.300 -0.001 0.000 2.321 296 W HA -0.071 4.588 4.660 -0.001 0.000 0.306 296 W C -1.587 174.836 176.519 -0.161 0.000 1.217 296 W CA 1.599 58.750 57.345 -0.323 0.000 1.257 296 W CB -1.614 27.587 29.460 -0.432 0.000 1.145 296 W HN 0.606 nan 8.180 nan 0.000 0.509 297 P HA -0.195 nan 4.420 nan 0.000 0.216 297 P C 1.100 178.278 177.300 -0.204 0.000 1.150 297 P CA 2.297 65.320 63.100 -0.129 0.000 0.837 297 P CB -0.275 31.402 31.700 -0.038 0.000 0.786 298 E N -1.673 118.431 120.200 -0.159 0.000 2.047 298 E HA -0.169 4.179 4.350 -0.002 0.000 0.191 298 E C 1.794 178.198 176.600 -0.327 0.000 0.987 298 E CA 0.789 57.064 56.400 -0.207 0.000 0.799 298 E CB -0.654 28.981 29.700 -0.109 0.000 0.752 298 E HN 0.180 nan 8.360 nan 0.000 0.449 299 F N 1.717 121.364 119.950 -0.505 0.000 2.161 299 F HA -0.144 4.381 4.527 -0.002 0.000 0.300 299 F C 2.045 177.403 175.800 -0.737 0.000 1.089 299 F CA 1.368 58.973 58.000 -0.658 0.000 1.282 299 F CB 0.024 38.446 39.000 -0.962 0.000 1.010 299 F HN -0.004 nan 8.300 nan 0.000 0.485 300 I N -3.241 116.881 120.570 -0.746 0.000 3.860 300 I HA 0.425 4.593 4.170 -0.002 0.000 0.319 300 I C 1.427 177.291 176.117 -0.421 0.000 1.279 300 I CA 0.779 61.687 61.300 -0.652 0.000 1.220 300 I CB -0.298 37.307 38.000 -0.659 0.000 1.027 300 I HN 0.178 nan 8.210 nan 0.000 0.428 301 G N 1.370 109.940 108.800 -0.382 0.000 2.134 301 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.209 301 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.209 301 G C 0.555 175.352 174.900 -0.171 0.000 0.993 301 G CA 0.419 45.354 45.100 -0.275 0.000 0.669 301 G HN 0.351 nan 8.290 nan 0.000 0.519 302 T N -0.551 113.904 114.554 -0.165 0.000 2.904 302 T HA 0.274 4.623 4.350 -0.002 0.000 0.267 302 T C 1.096 175.750 174.700 -0.076 0.000 1.059 302 T CA 1.956 63.995 62.100 -0.101 0.000 1.137 302 T CB 0.246 69.060 68.868 -0.089 0.000 0.879 302 T HN 0.930 nan 8.240 nan 0.000 0.467 303 T N -0.181 114.316 114.554 -0.094 0.000 2.894 303 T HA 0.383 4.731 4.350 -0.002 0.000 0.309 303 T C 1.058 175.715 174.700 -0.072 0.000 1.208 303 T CA -0.139 61.922 62.100 -0.066 0.000 1.016 303 T CB 1.764 70.591 68.868 -0.068 0.000 1.192 303 T HN -0.001 nan 8.240 nan 0.000 0.491 304 S N 1.920 117.617 115.700 -0.005 0.000 2.461 304 S HA 0.283 4.752 4.470 -0.002 0.000 0.228 304 S C 1.862 176.512 174.600 0.084 0.000 1.005 304 S CA 1.381 59.626 58.200 0.075 0.000 0.942 304 S CB -0.510 62.811 63.200 0.202 0.000 0.776 304 S HN 2.129 nan 8.310 nan 0.000 0.514 305 G N -0.515 108.256 108.800 -0.048 0.000 2.217 305 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.246 305 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.246 305 G C -0.163 174.382 174.900 -0.592 0.000 0.990 305 G CA 0.332 45.270 45.100 -0.269 0.000 0.627 305 G HN 0.604 nan 8.290 nan 0.000 0.522 306 Y N -0.081 120.070 120.300 -0.249 0.000 2.470 306 Y HA 0.500 5.049 4.550 -0.002 0.000 0.341 306 Y C 1.309 176.971 175.900 -0.397 0.000 1.021 306 Y CA -0.317 57.507 58.100 -0.460 0.000 1.025 306 Y CB 1.809 39.742 38.460 -0.879 0.000 1.266 306 Y HN 0.260 nan 8.280 nan 0.000 0.448 307 S N 0.848 116.446 115.700 -0.171 0.000 2.400 307 S HA -0.255 4.214 4.470 -0.002 0.000 0.232 307 S C 1.177 175.779 174.600 0.004 0.000 1.025 307 S CA 1.812 59.983 58.200 -0.049 0.000 0.993 307 S CB -0.713 62.498 63.200 0.017 0.000 0.808 307 S HN 0.792 nan 8.310 nan 0.000 0.478 308 Y N 0.317 120.619 120.300 0.002 0.000 2.457 308 Y HA 0.608 5.156 4.550 -0.002 0.000 0.263 308 Y C 0.293 176.164 175.900 -0.048 0.000 1.164 308 Y CA -1.360 56.731 58.100 -0.016 0.000 1.274 308 Y CB -0.369 38.074 38.460 -0.028 0.000 1.097 308 Y HN 0.139 nan 8.280 nan 0.000 0.523 309 I N 2.051 122.470 120.570 -0.251 0.000 2.330 309 I HA 0.278 4.446 4.170 -0.002 0.000 0.286 309 I C 0.776 176.932 176.117 0.066 0.000 1.025 309 I CA -0.644 60.604 61.300 -0.086 0.000 1.197 309 I CB 1.798 39.707 38.000 -0.151 0.000 1.358 309 I HN -0.051 nan 8.210 nan 0.000 0.467 310 K N 6.974 127.439 120.400 0.109 0.000 2.098 310 K HA 0.177 4.496 4.320 -0.002 0.000 0.203 310 K C -1.606 175.085 176.600 0.153 0.000 1.051 310 K CA 0.677 57.028 56.287 0.108 0.000 0.957 310 K CB -0.676 31.878 32.500 0.089 0.000 0.738 310 K HN 0.294 nan 8.250 nan 0.000 0.447 311 P HA 0.061 nan 4.420 nan 0.000 0.268 311 P C -1.160 176.457 177.300 0.529 0.000 1.205 311 P CA 0.361 63.628 63.100 0.279 0.000 0.771 311 P CB 0.979 32.767 31.700 0.146 0.000 0.858 312 K N 1.554 122.202 120.400 0.415 0.000 2.259 312 K HA 0.770 5.088 4.320 -0.002 0.000 0.249 312 K C 0.150 176.840 176.600 0.150 0.000 0.942 312 K CA -0.643 55.780 56.287 0.227 0.000 0.816 312 K CB 1.978 34.518 32.500 0.066 0.000 1.155 312 K HN 0.755 nan 8.250 nan 0.000 0.428 313 G N 0.996 109.594 108.800 -0.335 0.000 2.316 313 G HA2 0.024 3.983 3.960 -0.002 0.000 0.349 313 G HA3 0.024 3.983 3.960 -0.002 0.000 0.349 313 G C -1.805 172.363 174.900 -1.219 0.000 1.274 313 G CA -0.710 44.092 45.100 -0.497 0.000 1.018 313 G HN 0.506 nan 8.290 nan 0.000 0.486 314 E N -1.144 118.580 120.200 -0.793 0.000 2.393 314 E HA 0.687 5.036 4.350 -0.002 0.000 0.273 314 E C 0.067 176.601 176.600 -0.110 0.000 0.918 314 E CA -0.929 55.092 56.400 -0.632 0.000 0.773 314 E CB 1.505 30.799 29.700 -0.676 0.000 1.275 314 E HN 0.664 nan 8.360 nan 0.000 0.451 315 I N 2.419 122.971 120.570 -0.031 0.000 2.662 315 I HA 0.121 4.289 4.170 -0.002 0.000 0.285 315 I C 0.399 176.438 176.117 -0.130 0.000 1.161 315 I CA -0.008 61.121 61.300 -0.286 0.000 1.415 315 I CB 0.398 37.899 38.000 -0.832 0.000 1.385 315 I HN 0.525 nan 8.210 nan 0.000 0.552 316 A N 5.331 128.173 122.820 0.037 0.000 2.492 316 A HA 0.443 4.761 4.320 -0.002 0.000 0.254 316 A C 1.262 178.881 177.584 0.059 0.000 1.091 316 A CA 0.538 52.633 52.037 0.096 0.000 0.768 316 A CB -0.057 19.073 19.000 0.215 0.000 1.028 316 A HN 1.208 nan 8.150 nan 0.000 0.498 317 G N 0.969 109.816 108.800 0.077 0.000 2.195 317 G HA2 0.140 4.099 3.960 -0.002 0.000 0.246 317 G HA3 0.140 4.099 3.960 -0.002 0.000 0.246 317 G C 0.601 175.507 174.900 0.010 0.000 0.984 317 G CA 0.318 45.416 45.100 -0.002 0.000 0.633 317 G HN 2.164 nan 8.290 nan 0.000 0.525 318 A N 0.346 123.197 122.820 0.052 0.000 2.425 318 A HA 0.720 5.038 4.320 -0.002 0.000 0.249 318 A C 0.695 178.474 177.584 0.325 0.000 1.084 318 A CA 0.220 52.358 52.037 0.169 0.000 0.781 318 A CB 0.272 19.433 19.000 0.269 0.000 1.019 318 A HN 0.527 nan 8.150 nan 0.000 0.490 319 R N 0.592 121.266 120.500 0.289 0.000 2.428 319 R HA 0.220 4.559 4.340 -0.002 0.000 0.294 319 R C -1.007 175.313 176.300 0.034 0.000 1.000 319 R CA -0.359 55.939 56.100 0.330 0.000 0.960 319 R CB 1.111 31.623 30.300 0.354 0.000 1.076 319 R HN 0.787 nan 8.270 nan 0.000 0.475 320 W N 2.467 123.219 121.300 -0.913 0.000 2.304 320 W HA 0.233 4.891 4.660 -0.003 0.000 0.313 320 W C 0.642 176.742 176.519 -0.697 0.000 1.323 320 W CA -0.406 56.161 57.345 -1.296 0.000 1.223 320 W CB 1.042 29.053 29.460 -2.415 0.000 1.237 320 W HN 0.788 nan 8.180 nan 0.000 0.535 321 G N 4.312 112.758 108.800 -0.590 0.000 3.189 321 G HA2 0.083 4.042 3.960 -0.002 0.000 0.225 321 G HA3 0.083 4.042 3.960 -0.002 0.000 0.225 321 G C -0.050 174.743 174.900 -0.178 0.000 1.159 321 G CA -0.065 44.937 45.100 -0.164 0.000 0.763 321 G HN 0.773 nan 8.290 nan 0.000 0.549 322 H N -2.261 115.836 119.070 -1.621 0.000 4.716 322 H HA -0.175 4.380 4.556 -0.003 0.000 0.254 322 H C 0.602 175.665 175.328 -0.442 0.000 0.526 322 H CA 0.733 55.859 56.048 -1.537 0.000 0.674 322 H CB -0.917 28.218 29.762 -1.046 0.000 0.898 322 H HN 0.713 nan 8.280 nan 0.000 0.304 323 A N 0.034 122.828 122.820 -0.043 0.000 2.079 323 A HA 0.670 4.989 4.320 -0.002 0.000 0.148 323 A C 0.321 177.996 177.584 0.152 0.000 1.548 323 A CA 0.997 53.165 52.037 0.218 0.000 2.766 323 A CB 0.408 19.514 19.000 0.178 0.000 2.916 323 A HN 1.418 nan 8.150 nan 0.000 1.242 324 G N -1.413 107.474 108.800 0.145 0.000 2.706 324 G HA2 0.542 4.501 3.960 -0.002 0.000 0.307 324 G HA3 0.542 4.501 3.960 -0.002 0.000 0.307 324 G C 0.774 175.747 174.900 0.120 0.000 1.307 324 G CA 1.227 46.389 45.100 0.103 0.000 0.790 324 G HN 1.427 nan 8.290 nan 0.000 0.503 325 S N -0.948 114.792 115.700 0.066 0.000 2.406 325 S HA 0.128 4.596 4.470 -0.002 0.000 0.228 325 S C 0.656 175.277 174.600 0.034 0.000 1.020 325 S CA 1.855 60.071 58.200 0.025 0.000 0.965 325 S CB -0.381 62.773 63.200 -0.076 0.000 0.798 325 S HN 0.939 nan 8.310 nan 0.000 0.488 326 D N -0.023 120.413 120.400 0.061 0.000 2.812 326 D HA 0.331 4.970 4.640 -0.002 0.000 0.318 326 D C 0.693 177.013 176.300 0.035 0.000 1.234 326 D CA -0.080 53.944 54.000 0.040 0.000 0.989 326 D CB 0.491 41.306 40.800 0.025 0.000 1.442 326 D HN 0.054 nan 8.370 nan 0.000 0.537 327 S N -1.851 113.806 115.700 -0.072 0.000 2.555 327 S HA -0.032 4.437 4.470 -0.002 0.000 0.230 327 S C 1.156 175.696 174.600 -0.100 0.000 0.978 327 S CA 1.210 59.313 58.200 -0.162 0.000 0.934 327 S CB -1.055 61.841 63.200 -0.507 0.000 0.766 327 S HN 0.701 nan 8.310 nan 0.000 0.533 328 T N -2.069 112.449 114.554 -0.061 0.000 3.129 328 T HA 0.443 4.792 4.350 -0.002 0.000 0.267 328 T C -0.053 174.370 174.700 -0.462 0.000 1.018 328 T CA -0.526 61.491 62.100 -0.138 0.000 0.903 328 T CB -0.149 68.625 68.868 -0.157 0.000 1.067 328 T HN 0.495 nan 8.240 nan 0.000 0.549 332 D N 0.106 120.391 120.400 -0.192 0.000 2.350 332 D HA -0.040 4.598 4.640 -0.002 0.000 0.216 332 D C 0.658 176.581 176.300 -0.628 0.000 0.968 332 D CA 0.910 54.683 54.000 -0.379 0.000 0.894 332 D CB 0.047 40.589 40.800 -0.430 0.000 0.909 332 D HN 0.180 nan 8.370 nan 0.000 0.520 333 F N -0.561 119.204 119.950 -0.309 0.000 2.678 333 F HA 0.203 4.728 4.527 -0.002 0.000 0.305 333 F C 0.611 176.332 175.800 -0.132 0.000 1.090 333 F CA -0.149 57.705 58.000 -0.244 0.000 1.272 333 F CB 0.323 39.261 39.000 -0.104 0.000 1.060 333 F HN -0.118 nan 8.300 nan 0.000 0.576 334 H N -0.887 118.166 119.070 -0.028 0.000 2.572 334 H HA 0.304 4.858 4.556 -0.003 0.000 0.359 334 H C -0.337 174.855 175.328 -0.227 0.000 1.134 334 H CA -1.138 54.855 56.048 -0.093 0.000 1.187 334 H CB 1.145 30.884 29.762 -0.038 0.000 1.597 334 H HN -0.002 nan 8.280 nan 0.000 0.524 335 N N 2.470 121.036 118.700 -0.223 0.000 2.317 335 N HA -0.020 4.719 4.740 -0.002 0.000 0.245 335 N C -1.633 173.549 175.510 -0.546 0.000 1.294 335 N CA -1.204 51.472 53.050 -0.624 0.000 0.924 335 N CB 0.475 38.348 38.487 -1.023 0.000 1.186 335 N HN 0.452 nan 8.380 nan 0.000 0.495 336 P HA -0.096 nan 4.420 nan 0.000 0.225 336 P C -0.178 176.948 177.300 -0.290 0.000 1.148 336 P CA 1.066 63.912 63.100 -0.423 0.000 0.779 336 P CB 0.060 31.535 31.700 -0.374 0.000 0.780 337 D N -2.473 117.715 120.400 -0.353 0.000 2.340 337 D HA 0.152 4.791 4.640 -0.002 0.000 0.217 337 D C 1.378 177.604 176.300 -0.124 0.000 1.081 337 D CA 0.234 54.153 54.000 -0.134 0.000 0.842 337 D CB -0.698 40.107 40.800 0.010 0.000 0.934 337 D HN 0.154 nan 8.370 nan 0.000 0.511 338 G N 0.185 108.875 108.800 -0.182 0.000 2.195 338 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.246 338 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.246 338 G C 0.629 175.359 174.900 -0.283 0.000 0.984 338 G CA 0.544 45.497 45.100 -0.246 0.000 0.633 338 G HN 0.769 nan 8.290 nan 0.000 0.525 342 S N 0.574 116.263 115.700 -0.018 0.000 2.563 342 S HA 0.096 4.564 4.470 -0.002 0.000 0.284 342 S C 1.288 175.897 174.600 0.016 0.000 1.331 342 S CA 0.296 58.540 58.200 0.073 0.000 1.047 342 S CB 1.442 64.708 63.200 0.110 0.000 0.859 342 S HN 0.740 nan 8.310 nan 0.000 0.514 343 A N 2.876 125.744 122.820 0.079 0.000 1.940 343 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 343 A C 1.844 179.447 177.584 0.033 0.000 1.176 343 A CA 1.794 53.854 52.037 0.037 0.000 0.631 343 A CB -0.992 18.077 19.000 0.114 0.000 0.814 343 A HN 0.911 nan 8.150 nan 0.000 0.446 344 D N 0.225 120.674 120.400 0.082 0.000 2.117 344 D HA -0.114 4.524 4.640 -0.002 0.000 0.197 344 D C 1.330 177.613 176.300 -0.027 0.000 0.987 344 D CA 1.431 55.469 54.000 0.064 0.000 0.829 344 D CB -0.330 40.529 40.800 0.099 0.000 0.961 344 D HN 0.415 nan 8.370 nan 0.000 0.460 345 D N 0.080 120.436 120.400 -0.072 0.000 2.123 345 D HA -0.045 4.594 4.640 -0.002 0.000 0.200 345 D C 2.324 178.431 176.300 -0.322 0.000 0.976 345 D CA 0.319 54.206 54.000 -0.189 0.000 0.831 345 D CB -0.237 40.464 40.800 -0.166 0.000 0.974 345 D HN 0.266 nan 8.370 nan 0.000 0.469 346 I N 1.003 121.346 120.570 -0.378 0.000 2.179 346 I HA -0.254 3.914 4.170 -0.002 0.000 0.242 346 I C 2.252 178.015 176.117 -0.590 0.000 1.088 346 I CA 1.144 62.040 61.300 -0.673 0.000 1.357 346 I CB -0.490 37.085 38.000 -0.708 0.000 1.051 346 I HN -0.020 nan 8.210 nan 0.000 0.409 347 T N 1.112 115.540 114.554 -0.211 0.000 2.699 347 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 347 T C 1.128 175.890 174.700 0.103 0.000 1.036 347 T CA 1.144 63.314 62.100 0.116 0.000 1.147 347 T CB -0.405 68.606 68.868 0.237 0.000 0.862 347 T HN 0.447 nan 8.240 nan 0.000 0.446 351 K N 1.431 122.092 120.400 0.435 0.000 2.103 351 K HA -0.053 4.265 4.320 -0.002 0.000 0.207 351 K C 1.892 178.638 176.600 0.243 0.000 1.048 351 K CA 2.129 58.597 56.287 0.301 0.000 0.930 351 K CB -0.160 32.463 32.500 0.206 0.000 0.716 351 K HN 0.000 nan 8.250 nan 0.000 0.444 352 A N -0.114 122.847 122.820 0.235 0.000 2.024 352 A HA -0.152 4.166 4.320 -0.002 0.000 0.220 352 A C 1.099 178.759 177.584 0.126 0.000 1.164 352 A CA 1.127 53.258 52.037 0.157 0.000 0.643 352 A CB -0.629 18.465 19.000 0.157 0.000 0.806 352 A HN 0.581 nan 8.150 nan 0.000 0.451 353 W N -0.813 120.616 121.300 0.214 0.000 3.194 353 W HA 0.315 4.973 4.660 -0.003 0.000 0.408 353 W C 0.700 177.329 176.519 0.184 0.000 1.072 353 W CA 0.032 57.507 57.345 0.217 0.000 1.953 353 W CB 0.023 29.642 29.460 0.264 0.000 1.091 353 W HN 0.493 nan 8.180 nan 0.000 0.699 354 N N 1.009 119.890 118.700 0.302 0.000 2.754 354 N HA -0.222 4.516 4.740 -0.002 0.000 0.248 354 N C -0.909 174.743 175.510 0.237 0.000 1.093 354 N CA 0.726 53.910 53.050 0.224 0.000 0.699 354 N CB -1.530 37.059 38.487 0.170 0.000 1.016 354 N HN 0.179 nan 8.380 nan 0.000 0.552 355 I N 0.480 121.234 120.570 0.306 0.000 2.330 355 I HA 0.314 4.483 4.170 -0.002 0.000 0.289 355 I C 0.192 176.552 176.117 0.406 0.000 1.001 355 I CA -0.370 61.102 61.300 0.287 0.000 1.193 355 I CB 1.312 39.444 38.000 0.221 0.000 1.345 355 I HN -0.021 nan 8.210 nan 0.000 0.461 356 K N 7.187 127.728 120.400 0.234 0.000 2.502 356 K HA 0.391 4.709 4.320 -0.002 0.000 0.257 356 K C -2.099 174.208 176.600 -0.488 0.000 0.938 356 K CA -1.517 54.777 56.287 0.011 0.000 0.819 356 K CB 2.535 35.039 32.500 0.007 0.000 1.333 356 K HN 0.116 nan 8.250 nan 0.000 0.434 357 P HA -0.209 nan 4.420 nan 0.000 0.223 357 P C 0.625 177.546 177.300 -0.632 0.000 1.151 357 P CA 1.255 63.408 63.100 -1.579 0.000 0.787 357 P CB 0.275 31.087 31.700 -1.479 0.000 0.788 358 E N 0.032 120.016 120.200 -0.361 0.000 2.482 358 E HA -0.078 4.271 4.350 -0.002 0.000 0.196 358 E C 0.465 176.996 176.600 -0.116 0.000 1.047 358 E CA 0.313 56.602 56.400 -0.184 0.000 0.869 358 E CB -0.390 29.238 29.700 -0.120 0.000 0.836 358 E HN 0.382 nan 8.360 nan 0.000 0.520 359 Q N 1.005 120.733 119.800 -0.120 0.000 2.312 359 Q HA 0.158 4.497 4.340 -0.002 0.000 0.236 359 Q C -0.243 175.744 176.000 -0.023 0.000 0.965 359 Q CA -0.351 55.423 55.803 -0.049 0.000 0.894 359 Q CB 0.981 29.706 28.738 -0.023 0.000 1.225 359 Q HN 0.128 nan 8.270 nan 0.000 0.478 360 Q N 1.334 121.132 119.800 -0.004 0.000 2.307 360 Q HA 0.287 4.625 4.340 -0.002 0.000 0.259 360 Q C -1.508 174.484 176.000 -0.014 0.000 0.998 360 Q CA -0.223 55.587 55.803 0.011 0.000 0.923 360 Q CB 0.615 29.362 28.738 0.015 0.000 1.196 360 Q HN 0.357 nan 8.270 nan 0.000 0.416 361 V N 3.398 123.296 119.914 -0.025 0.000 2.487 361 V HA 0.446 4.564 4.120 -0.002 0.000 0.298 361 V C -0.635 175.300 176.094 -0.265 0.000 1.028 361 V CA -0.642 61.556 62.300 -0.171 0.000 0.860 361 V CB 1.882 33.598 31.823 -0.179 0.000 0.991 361 V HN 0.749 nan 8.190 nan 0.000 0.427 362 S N 4.271 119.791 115.700 -0.300 0.000 2.532 362 S HA 0.803 5.271 4.470 -0.002 0.000 0.299 362 S C -1.143 173.328 174.600 -0.215 0.000 1.105 362 S CA -0.380 57.721 58.200 -0.164 0.000 1.018 362 S CB 0.661 63.880 63.200 0.032 0.000 1.021 362 S HN 0.360 nan 8.310 nan 0.000 0.483 363 F N 4.676 124.722 119.950 0.159 0.000 2.425 363 F HA 0.655 5.180 4.527 -0.002 0.000 0.331 363 F C 0.220 176.159 175.800 0.232 0.000 1.085 363 F CA -0.497 57.566 58.000 0.105 0.000 1.028 363 F CB 1.058 40.073 39.000 0.025 0.000 1.177 363 F HN 0.695 nan 8.300 nan 0.000 0.487 367 T N -3.206 111.342 114.554 -0.011 0.000 3.080 367 T HA 0.500 4.849 4.350 -0.002 0.000 0.280 367 T C 1.563 176.360 174.700 0.160 0.000 0.926 367 T CA 1.552 63.702 62.100 0.082 0.000 0.883 367 T CB 1.193 70.106 68.868 0.076 0.000 1.194 367 T HN 1.963 nan 8.240 nan 0.000 0.541 368 G N -0.064 108.851 108.800 0.192 0.000 2.485 368 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.181 368 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.181 368 G C 0.633 175.690 174.900 0.261 0.000 0.999 368 G CA 0.074 45.293 45.100 0.198 0.000 0.721 368 G HN 0.276 nan 8.290 nan 0.000 0.486 369 W N 1.414 122.702 121.300 -0.020 0.000 2.378 369 W HA 0.218 4.876 4.660 -0.003 0.000 0.313 369 W C 2.690 179.243 176.519 0.057 0.000 1.197 369 W CA 1.699 58.988 57.345 -0.093 0.000 1.304 369 W CB -0.652 28.576 29.460 -0.388 0.000 1.148 369 W HN 0.250 nan 8.180 nan 0.000 0.494 370 R N -0.044 120.713 120.500 0.428 0.000 2.096 370 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 370 R C 2.323 178.639 176.300 0.026 0.000 1.127 370 R CA 1.536 57.798 56.100 0.271 0.000 0.968 370 R CB -0.989 29.441 30.300 0.217 0.000 0.861 370 R HN 0.100 nan 8.270 nan 0.000 0.440 371 A N 0.653 123.509 122.820 0.060 0.000 1.978 371 A HA -0.169 4.149 4.320 -0.002 0.000 0.220 371 A C 2.139 179.705 177.584 -0.031 0.000 1.170 371 A CA 1.808 53.859 52.037 0.024 0.000 0.636 371 A CB -0.361 18.738 19.000 0.164 0.000 0.810 371 A HN 0.239 nan 8.150 nan 0.000 0.448 372 S N -0.880 114.813 115.700 -0.013 0.000 2.387 372 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 372 S C 1.904 176.437 174.600 -0.111 0.000 1.026 372 S CA 1.178 59.348 58.200 -0.049 0.000 0.972 372 S CB -0.209 62.932 63.200 -0.099 0.000 0.814 372 S HN 0.779 nan 8.310 nan 0.000 0.477 373 E N 1.077 121.157 120.200 -0.200 0.000 2.051 373 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 373 E C 2.111 178.249 176.600 -0.770 0.000 0.991 373 E CA 1.797 57.923 56.400 -0.458 0.000 0.799 373 E CB -0.226 29.270 29.700 -0.339 0.000 0.748 373 E HN 0.688 nan 8.360 nan 0.000 0.449 374 T N -0.877 113.261 114.554 -0.693 0.000 2.821 374 T HA -0.164 4.184 4.350 -0.002 0.000 0.267 374 T C 1.066 175.346 174.700 -0.699 0.000 1.046 374 T CA 0.550 62.159 62.100 -0.817 0.000 1.139 374 T CB -0.620 67.600 68.868 -1.080 0.000 0.871 374 T HN 0.212 nan 8.240 nan 0.000 0.454 378 A N 1.141 123.964 122.820 0.004 0.000 1.933 378 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 378 A C 2.261 179.836 177.584 -0.014 0.000 1.175 378 A CA 2.196 54.174 52.037 -0.100 0.000 0.628 378 A CB -0.656 18.323 19.000 -0.034 0.000 0.814 378 A HN 0.412 nan 8.150 nan 0.000 0.444 379 R N -0.065 120.345 120.500 -0.149 0.000 2.083 379 R HA -0.012 4.327 4.340 -0.002 0.000 0.237 379 R C 1.382 177.727 176.300 0.074 0.000 1.137 379 R CA 1.039 57.062 56.100 -0.128 0.000 0.951 379 R CB -0.502 29.587 30.300 -0.351 0.000 0.851 379 R HN 0.492 nan 8.270 nan 0.000 0.434 383 W N 2.214 123.599 121.300 0.143 0.000 2.303 383 W HA 0.487 5.145 4.660 -0.003 0.000 0.318 383 W C 1.158 177.729 176.519 0.087 0.000 1.362 383 W CA -0.402 57.019 57.345 0.127 0.000 1.234 383 W CB 0.895 30.458 29.460 0.171 0.000 1.248 383 W HN 0.001 nan 8.180 nan 0.000 0.546 384 K N 1.698 122.215 120.400 0.195 0.000 2.361 384 K HA -0.035 4.283 4.320 -0.002 0.000 0.196 384 K C 0.589 177.268 176.600 0.132 0.000 1.039 384 K CA 0.434 56.803 56.287 0.137 0.000 1.001 384 K CB 0.256 32.804 32.500 0.081 0.000 0.795 384 K HN 0.144 nan 8.250 nan 0.000 0.495 385 N N 1.096 119.885 118.700 0.149 0.000 2.791 385 N HA 0.082 4.821 4.740 -0.002 0.000 0.265 385 N C -1.442 174.173 175.510 0.174 0.000 1.580 385 N CA -0.331 52.799 53.050 0.135 0.000 0.809 385 N CB 0.912 39.447 38.487 0.079 0.000 1.178 385 N HN -0.111 nan 8.380 nan 0.000 0.499 386 V N -0.643 119.408 119.914 0.227 0.000 2.815 386 V HA 0.989 5.107 4.120 -0.002 0.000 0.314 386 V C 0.145 176.513 176.094 0.456 0.000 1.064 386 V CA -0.732 61.738 62.300 0.284 0.000 0.952 386 V CB 1.534 33.537 31.823 0.300 0.000 1.020 386 V HN 0.394 nan 8.190 nan 0.000 0.439 387 S N 1.159 117.144 115.700 0.474 0.000 2.672 387 S HA 0.824 5.292 4.470 -0.002 0.000 0.271 387 S C -1.247 173.574 174.600 0.368 0.000 1.171 387 S CA -0.708 57.740 58.200 0.414 0.000 0.817 387 S CB 1.586 64.921 63.200 0.224 0.000 1.150 387 S HN 1.249 nan 8.310 nan 0.000 0.478 388 V N 2.236 122.244 119.914 0.157 0.000 2.448 388 V HA 0.454 4.573 4.120 -0.002 0.000 0.295 388 V C -1.346 174.867 176.094 0.198 0.000 1.025 388 V CA -0.648 61.756 62.300 0.173 0.000 0.859 388 V CB 1.376 33.207 31.823 0.013 0.000 0.988 388 V HN 0.872 nan 8.190 nan 0.000 0.431 389 Y N 3.982 124.365 120.300 0.138 0.000 2.556 389 Y HA 0.243 4.792 4.550 -0.002 0.000 0.352 389 Y C 1.166 177.141 175.900 0.125 0.000 1.006 389 Y CA -0.842 57.322 58.100 0.106 0.000 1.277 389 Y CB 0.392 38.907 38.460 0.091 0.000 1.136 389 Y HN 0.801 nan 8.280 nan 0.000 0.523 390 D N 3.825 124.202 120.400 -0.037 0.000 2.092 390 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 390 D C 2.180 178.311 176.300 -0.281 0.000 0.994 390 D CA 1.981 55.910 54.000 -0.117 0.000 0.828 390 D CB -0.266 40.497 40.800 -0.061 0.000 0.963 390 D HN 0.864 nan 8.370 nan 0.000 0.450 391 G N -0.450 108.062 108.800 -0.481 0.000 2.442 391 G HA2 0.002 3.961 3.960 -0.002 0.000 0.219 391 G HA3 0.002 3.961 3.960 -0.002 0.000 0.219 391 G C 1.094 175.742 174.900 -0.421 0.000 1.141 391 G CA 1.395 46.270 45.100 -0.374 0.000 0.763 391 G HN 0.745 nan 8.290 nan 0.000 0.554 392 G N -0.647 107.546 108.800 -1.012 0.000 2.574 392 G HA2 -0.377 3.581 3.960 -0.002 0.000 0.282 392 G HA3 -0.377 3.581 3.960 -0.002 0.000 0.282 392 G C 0.964 175.930 174.900 0.110 0.000 1.257 392 G CA 0.510 45.443 45.100 -0.278 0.000 0.956 392 G HN 0.599 nan 8.290 nan 0.000 0.560 393 W N -0.801 120.600 121.300 0.169 0.000 2.402 393 W HA -0.060 4.599 4.660 -0.002 0.000 0.286 393 W C 2.127 178.795 176.519 0.247 0.000 1.221 393 W CA 2.036 59.510 57.345 0.216 0.000 1.257 393 W CB -0.238 29.360 29.460 0.229 0.000 1.120 393 W HN 0.552 nan 8.180 nan 0.000 0.551 394 Y N 1.916 122.191 120.300 -0.042 0.000 2.128 394 Y HA -0.255 4.293 4.550 -0.002 0.000 0.284 394 Y C 2.591 178.398 175.900 -0.154 0.000 1.154 394 Y CA 2.336 60.346 58.100 -0.149 0.000 1.149 394 Y CB -1.024 37.414 38.460 -0.037 0.000 0.976 394 Y HN 0.130 nan 8.280 nan 0.000 0.505 395 E N -0.793 119.387 120.200 -0.033 0.000 2.028 395 E HA -0.239 4.110 4.350 -0.002 0.000 0.190 395 E C 2.384 178.960 176.600 -0.039 0.000 0.984 395 E CA 1.102 57.446 56.400 -0.093 0.000 0.800 395 E CB -0.743 28.953 29.700 -0.006 0.000 0.758 395 E HN 0.621 nan 8.360 nan 0.000 0.448 396 W N 1.760 122.979 121.300 -0.135 0.000 2.318 396 W HA -0.208 4.451 4.660 -0.002 0.000 0.313 396 W C 2.251 178.575 176.519 -0.325 0.000 1.221 396 W CA 2.307 59.569 57.345 -0.140 0.000 1.266 396 W CB -0.382 29.057 29.460 -0.035 0.000 1.150 396 W HN 0.204 nan 8.180 nan 0.000 0.496 397 S N -0.144 115.301 115.700 -0.424 0.000 2.603 397 S HA -0.119 4.350 4.470 -0.002 0.000 0.220 397 S C 1.816 176.194 174.600 -0.370 0.000 0.967 397 S CA 0.956 58.774 58.200 -0.638 0.000 0.920 397 S CB -0.628 61.691 63.200 -1.468 0.000 0.773 397 S HN 0.268 nan 8.310 nan 0.000 0.529 398 S N 0.694 116.216 115.700 -0.296 0.000 2.447 398 S HA -0.043 4.426 4.470 -0.002 0.000 0.233 398 S C 0.426 174.904 174.600 -0.202 0.000 1.006 398 S CA 0.615 58.682 58.200 -0.221 0.000 0.957 398 S CB -0.499 62.554 63.200 -0.245 0.000 0.773 398 S HN 0.501 nan 8.310 nan 0.000 0.507 399 D N 2.019 122.269 120.400 -0.249 0.000 2.427 399 D HA 0.432 5.070 4.640 -0.002 0.000 0.226 399 D C -2.099 174.061 176.300 -0.234 0.000 1.076 399 D CA -2.617 51.242 54.000 -0.236 0.000 0.849 399 D CB 1.793 42.425 40.800 -0.280 0.000 1.052 399 D HN -0.042 nan 8.370 nan 0.000 0.515 400 P HA -0.105 nan 4.420 nan 0.000 0.221 400 P C 0.748 177.987 177.300 -0.103 0.000 1.145 400 P CA 1.067 64.105 63.100 -0.104 0.000 0.795 400 P CB 0.322 31.983 31.700 -0.065 0.000 0.775 401 K N -1.374 118.945 120.400 -0.134 0.000 2.283 401 K HA -0.022 4.296 4.320 -0.002 0.000 0.202 401 K C 0.542 177.041 176.600 -0.169 0.000 1.048 401 K CA 0.371 56.583 56.287 -0.125 0.000 0.948 401 K CB -0.434 31.991 32.500 -0.124 0.000 0.742 401 K HN 0.177 nan 8.250 nan 0.000 0.458 402 N N 2.352 120.866 118.700 -0.309 0.000 2.483 402 N HA 0.067 4.806 4.740 -0.002 0.000 0.264 402 N C -2.632 172.845 175.510 -0.056 0.000 1.197 402 N CA -1.223 51.537 53.050 -0.482 0.000 0.927 402 N CB 0.598 38.297 38.487 -1.313 0.000 1.065 402 N HN -0.097 nan 8.380 nan 0.000 0.461 403 P HA 0.055 nan 4.420 nan 0.000 0.267 403 P C -0.543 177.043 177.300 0.477 0.000 1.205 403 P CA 0.022 63.302 63.100 0.299 0.000 0.765 403 P CB 0.682 32.564 31.700 0.304 0.000 0.828 404 V N 2.980 123.089 119.914 0.326 0.000 2.555 404 V HA 0.684 4.802 4.120 -0.002 0.000 0.302 404 V C 0.203 176.386 176.094 0.149 0.000 1.038 404 V CA -0.749 61.747 62.300 0.327 0.000 0.887 404 V CB 1.721 33.758 31.823 0.356 0.000 0.991 404 V HN 0.627 nan 8.190 nan 0.000 0.434 405 A N 3.047 125.893 122.820 0.043 0.000 2.325 405 A HA 0.912 5.231 4.320 -0.002 0.000 0.333 405 A C -0.189 177.286 177.584 -0.182 0.000 1.155 405 A CA -0.451 51.544 52.037 -0.070 0.000 0.814 405 A CB 1.842 20.767 19.000 -0.125 0.000 1.206 405 A HN 0.783 nan 8.150 nan 0.000 0.482 406 T N -0.303 114.150 114.554 -0.168 0.000 2.843 406 T HA 0.690 5.038 4.350 -0.002 0.000 0.302 406 T C -0.025 174.562 174.700 -0.187 0.000 1.232 406 T CA 0.996 62.971 62.100 -0.209 0.000 1.009 406 T CB 1.127 69.923 68.868 -0.120 0.000 1.254 406 T HN 2.719 nan 8.240 nan 0.000 0.504 407 G N 2.052 110.726 108.800 -0.210 0.000 2.814 407 G HA2 -0.085 3.873 3.960 -0.002 0.000 0.677 407 G HA3 -0.085 3.873 3.960 -0.002 0.000 0.677 407 G C -0.763 174.055 174.900 -0.137 0.000 1.429 407 G CA -0.569 44.445 45.100 -0.144 0.000 0.868 407 G HN 0.813 nan 8.290 nan 0.000 0.553 408 E N 1.014 121.196 120.200 -0.029 0.000 2.465 408 E HA 0.311 4.660 4.350 -0.002 0.000 0.260 408 E C 1.168 177.856 176.600 0.147 0.000 0.980 408 E CA 0.968 57.436 56.400 0.113 0.000 0.927 408 E CB 0.648 30.449 29.700 0.168 0.000 0.934 408 E HN 0.833 nan 8.360 nan 0.000 0.459 409 R N 0.163 120.837 120.500 0.291 0.000 2.752 409 R HA 0.707 5.046 4.340 -0.002 0.000 0.277 409 R C -0.552 176.027 176.300 0.465 0.000 1.024 409 R CA -0.924 55.350 56.100 0.290 0.000 0.866 409 R CB 0.705 31.134 30.300 0.215 0.000 1.278 409 R HN 0.460 nan 8.270 nan 0.000 0.473 410 G N 0.504 109.466 108.800 0.270 0.000 3.015 410 G HA2 0.689 4.647 3.960 -0.002 0.000 0.281 410 G HA3 0.689 4.647 3.960 -0.002 0.000 0.281 410 G C -2.588 172.140 174.900 -0.287 0.000 1.386 410 G CA -1.349 43.754 45.100 0.004 0.000 0.959 410 G HN 0.448 nan 8.290 nan 0.000 0.522 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 62.741 63.100 -0.598 0.000 0.800 411 P CB 0.000 31.291 31.700 -0.681 0.000 0.726