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 1xxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 V N 2.706 122.591 119.914 -0.049 0.000 2.277 3 V HA 0.234 4.351 4.120 -0.004 0.000 0.269 3 V C 0.923 176.968 176.094 -0.081 0.000 1.036 3 V CA -0.309 61.933 62.300 -0.097 0.000 0.821 3 V CB 0.765 32.507 31.823 -0.136 0.000 1.052 3 V HN 0.847 nan 8.190 nan 0.000 0.462 4 K N 3.007 123.361 120.400 -0.076 0.000 2.062 4 K HA 0.213 4.531 4.320 -0.004 0.000 0.205 4 K C 0.700 177.263 176.600 -0.062 0.000 1.051 4 K CA 1.138 57.392 56.287 -0.055 0.000 0.941 4 K CB 0.397 32.870 32.500 -0.045 0.000 0.719 4 K HN 0.650 nan 8.250 nan 0.000 0.440 5 A N 0.214 122.978 122.820 -0.092 0.000 2.539 5 A HA 0.734 5.052 4.320 -0.004 0.000 0.296 5 A C -1.666 175.826 177.584 -0.152 0.000 1.073 5 A CA -0.403 51.581 52.037 -0.088 0.000 0.700 5 A CB 2.067 21.029 19.000 -0.064 0.000 1.296 5 A HN 0.113 nan 8.150 nan 0.000 0.405 6 A N 1.271 124.021 122.820 -0.116 0.000 2.532 6 A HA 0.795 5.112 4.320 -0.004 0.000 0.296 6 A C -0.790 176.817 177.584 0.039 0.000 1.058 6 A CA -0.486 51.468 52.037 -0.138 0.000 0.729 6 A CB 1.221 19.998 19.000 -0.372 0.000 1.285 6 A HN 0.882 nan 8.150 nan 0.000 0.396 7 R N 0.360 120.921 120.500 0.103 0.000 2.698 7 R HA 0.743 5.080 4.340 -0.004 0.000 0.275 7 R C -1.617 174.793 176.300 0.183 0.000 1.001 7 R CA -0.644 55.516 56.100 0.101 0.000 0.896 7 R CB 2.282 32.600 30.300 0.031 0.000 1.218 7 R HN 1.016 nan 8.270 nan 0.000 0.462 8 Y N -1.239 119.072 120.300 0.018 0.000 2.552 8 Y HA 0.837 5.385 4.550 -0.004 0.000 0.337 8 Y C -0.601 175.254 175.900 -0.075 0.000 1.094 8 Y CA -0.675 57.422 58.100 -0.005 0.000 1.028 8 Y CB 1.735 40.204 38.460 0.015 0.000 1.321 8 Y HN 0.770 nan 8.280 nan 0.000 0.456 9 G N 2.244 110.922 108.800 -0.203 0.000 2.435 9 G HA2 0.447 4.404 3.960 -0.004 0.000 0.296 9 G HA3 0.447 4.404 3.960 -0.004 0.000 0.296 9 G C -2.195 172.643 174.900 -0.104 0.000 1.240 9 G CA -1.249 43.675 45.100 -0.293 0.000 0.872 9 G HN 0.564 nan 8.290 nan 0.000 0.480 10 K N 0.304 120.622 120.400 -0.136 0.000 2.221 10 K HA 0.683 5.000 4.320 -0.004 0.000 0.258 10 K C -1.578 174.975 176.600 -0.079 0.000 0.944 10 K CA -0.694 55.546 56.287 -0.078 0.000 0.823 10 K CB 1.830 34.282 32.500 -0.079 0.000 1.113 10 K HN 0.482 nan 8.250 nan 0.000 0.431 11 D N 1.508 121.881 120.400 -0.045 0.000 2.419 11 D HA 0.409 5.047 4.640 -0.004 0.000 0.234 11 D C -0.906 175.383 176.300 -0.018 0.000 1.014 11 D CA 0.064 54.042 54.000 -0.037 0.000 0.919 11 D CB 0.827 41.611 40.800 -0.027 0.000 1.366 11 D HN 0.615 nan 8.370 nan 0.000 0.490 12 N N 1.162 119.856 118.700 -0.010 0.000 2.708 12 N HA -0.125 4.613 4.740 -0.004 0.000 0.255 12 N C -1.024 174.499 175.510 0.020 0.000 1.046 12 N CA 0.342 53.399 53.050 0.013 0.000 0.715 12 N CB -1.128 37.368 38.487 0.015 0.000 0.895 12 N HN 0.139 nan 8.380 nan 0.000 0.545 13 V N 1.882 121.800 119.914 0.007 0.000 2.288 13 V HA 0.175 4.293 4.120 -0.004 0.000 0.266 13 V C 1.016 177.144 176.094 0.057 0.000 1.048 13 V CA -0.559 61.741 62.300 -0.001 0.000 0.842 13 V CB 0.626 32.387 31.823 -0.104 0.000 1.064 13 V HN 0.156 nan 8.190 nan 0.000 0.472 14 R N 3.279 123.853 120.500 0.123 0.000 2.489 14 R HA 0.522 4.860 4.340 -0.004 0.000 0.287 14 R C -0.853 175.597 176.300 0.249 0.000 1.053 14 R CA -0.229 55.971 56.100 0.167 0.000 1.036 14 R CB 0.883 31.267 30.300 0.140 0.000 0.966 14 R HN 0.446 nan 8.270 nan 0.000 0.432 15 V N 3.714 123.766 119.914 0.229 0.000 2.686 15 V HA 0.289 4.407 4.120 -0.004 0.000 0.306 15 V C -1.281 174.972 176.094 0.265 0.000 1.065 15 V CA -1.015 61.443 62.300 0.264 0.000 0.894 15 V CB 1.607 33.522 31.823 0.154 0.000 1.004 15 V HN 0.716 nan 8.190 nan 0.000 0.424 16 Y N 3.921 124.282 120.300 0.102 0.000 2.373 16 Y HA 0.704 5.252 4.550 -0.004 0.000 0.336 16 Y C -0.713 175.212 175.900 0.042 0.000 0.979 16 Y CA -0.762 57.380 58.100 0.070 0.000 1.080 16 Y CB 1.676 40.161 38.460 0.042 0.000 1.190 16 Y HN 0.558 nan 8.280 nan 0.000 0.446 17 K N 5.803 125.958 120.400 -0.408 0.000 2.397 17 K HA 0.602 4.919 4.320 -0.004 0.000 0.253 17 K C -1.869 174.415 176.600 -0.527 0.000 0.932 17 K CA -0.835 55.266 56.287 -0.310 0.000 0.795 17 K CB 2.354 34.812 32.500 -0.069 0.000 1.159 17 K HN 0.637 nan 8.250 nan 0.000 0.424 18 V N 4.100 123.795 119.914 -0.365 0.000 2.547 18 V HA 0.366 4.484 4.120 -0.004 0.000 0.299 18 V C -0.932 175.146 176.094 -0.026 0.000 1.040 18 V CA -0.513 61.627 62.300 -0.267 0.000 0.913 18 V CB 1.527 33.268 31.823 -0.137 0.000 0.992 18 V HN 0.799 nan 8.190 nan 0.000 0.449 19 H N 5.598 124.632 119.070 -0.059 0.000 2.539 19 H HA 0.512 5.066 4.556 -0.004 0.000 0.332 19 H C -1.057 174.284 175.328 0.022 0.000 1.031 19 H CA -0.781 55.282 56.048 0.024 0.000 1.206 19 H CB 1.540 31.365 29.762 0.105 0.000 1.446 19 H HN 0.641 nan 8.280 nan 0.000 0.496 20 K N 4.099 124.198 120.400 -0.501 0.000 2.265 20 K HA 0.129 4.447 4.320 -0.004 0.000 0.267 20 K C -0.917 175.462 176.600 -0.367 0.000 0.994 20 K CA -0.647 55.465 56.287 -0.292 0.000 0.860 20 K CB 1.476 33.888 32.500 -0.147 0.000 1.099 20 K HN 0.512 nan 8.250 nan 0.000 0.448 21 D N 3.055 123.387 120.400 -0.114 0.000 2.411 21 D HA 0.103 4.741 4.640 -0.004 0.000 0.225 21 D C 1.313 177.613 176.300 -0.000 0.000 1.156 21 D CA 0.074 54.074 54.000 0.000 0.000 0.874 21 D CB 1.020 41.905 40.800 0.142 0.000 1.034 21 D HN 0.633 nan 8.370 nan 0.000 0.502 22 E N 3.254 123.442 120.200 -0.021 0.000 2.114 22 E HA -0.290 4.057 4.350 -0.004 0.000 0.199 22 E C 1.988 178.592 176.600 0.006 0.000 1.008 22 E CA 2.416 58.809 56.400 -0.011 0.000 0.810 22 E CB -0.997 28.695 29.700 -0.013 0.000 0.739 22 E HN 0.594 nan 8.360 nan 0.000 0.456 23 K N 0.454 120.865 120.400 0.018 0.000 1.964 23 K HA -0.131 4.187 4.320 -0.004 0.000 0.218 23 K C 2.784 179.397 176.600 0.022 0.000 1.043 23 K CA 2.924 59.224 56.287 0.021 0.000 0.966 23 K CB -1.856 30.662 32.500 0.029 0.000 0.739 23 K HN 0.806 nan 8.250 nan 0.000 0.443 24 T N -3.582 110.992 114.554 0.033 0.000 2.635 24 T HA 0.150 4.497 4.350 -0.004 0.000 0.267 24 T C 1.993 176.709 174.700 0.026 0.000 1.040 24 T CA 2.694 64.812 62.100 0.031 0.000 1.156 24 T CB -0.570 68.326 68.868 0.047 0.000 0.863 24 T HN 1.778 nan 8.240 nan 0.000 0.430 25 G N 0.150 108.970 108.800 0.035 0.000 2.376 25 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.208 25 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.208 25 G C 0.233 175.172 174.900 0.064 0.000 1.032 25 G CA -0.141 44.981 45.100 0.036 0.000 0.641 25 G HN 0.841 nan 8.290 nan 0.000 0.503 26 V N 3.094 123.050 119.914 0.070 0.000 2.703 26 V HA 0.097 4.215 4.120 -0.004 0.000 0.300 26 V C 0.935 177.122 176.094 0.154 0.000 1.063 26 V CA 1.339 63.699 62.300 0.100 0.000 1.240 26 V CB 0.683 32.560 31.823 0.091 0.000 0.845 26 V HN 0.570 nan 8.190 nan 0.000 0.476 27 Q N 3.201 123.118 119.800 0.195 0.000 2.205 27 Q HA 0.569 4.906 4.340 -0.004 0.000 0.249 27 Q C -0.368 175.805 176.000 0.288 0.000 0.948 27 Q CA -0.454 55.478 55.803 0.216 0.000 0.895 27 Q CB 1.842 30.714 28.738 0.224 0.000 1.249 27 Q HN 0.739 nan 8.270 nan 0.000 0.458 28 T N 1.110 115.748 114.554 0.140 0.000 3.050 28 T HA 0.322 4.670 4.350 -0.004 0.000 0.310 28 T C -0.761 173.600 174.700 -0.564 0.000 0.978 28 T CA -0.592 61.460 62.100 -0.080 0.000 1.013 28 T CB 0.866 69.709 68.868 -0.041 0.000 1.000 28 T HN 0.461 nan 8.240 nan 0.000 0.447 29 V N 2.111 121.482 119.914 -0.904 0.000 2.743 29 V HA 0.839 4.956 4.120 -0.004 0.000 0.301 29 V C -1.439 174.010 176.094 -1.074 0.000 1.057 29 V CA -0.518 61.183 62.300 -0.998 0.000 1.006 29 V CB 0.778 32.041 31.823 -0.934 0.000 1.024 29 V HN 0.740 nan 8.190 nan 0.000 0.473 30 Y N 0.970 121.076 120.300 -0.324 0.000 2.492 30 Y HA 0.767 5.314 4.550 -0.004 0.000 0.346 30 Y C -0.085 175.792 175.900 -0.038 0.000 0.997 30 Y CA -0.740 57.277 58.100 -0.138 0.000 1.025 30 Y CB 2.100 40.444 38.460 -0.194 0.000 1.263 30 Y HN 0.864 nan 8.280 nan 0.000 0.454 31 E N 4.539 124.902 120.200 0.271 0.000 2.290 31 E HA 0.714 5.062 4.350 -0.004 0.000 0.274 31 E C -1.335 175.403 176.600 0.229 0.000 0.889 31 E CA -0.737 55.864 56.400 0.334 0.000 0.760 31 E CB 1.697 31.750 29.700 0.589 0.000 1.206 31 E HN 0.755 nan 8.360 nan 0.000 0.419 32 M N 0.357 120.067 119.600 0.184 0.000 2.843 32 M HA 0.624 5.102 4.480 -0.004 0.000 0.273 32 M C -1.363 174.998 176.300 0.102 0.000 1.286 32 M CA -0.791 54.515 55.300 0.011 0.000 0.807 32 M CB 2.359 34.887 32.600 -0.120 0.000 1.684 32 M HN 0.210 nan 8.290 nan 0.000 0.458 33 T N 1.772 116.323 114.554 -0.004 0.000 2.906 33 T HA 0.608 4.955 4.350 -0.004 0.000 0.302 33 T C -0.703 173.991 174.700 -0.010 0.000 1.002 33 T CA -0.558 61.580 62.100 0.062 0.000 0.988 33 T CB 1.404 70.359 68.868 0.146 0.000 0.972 33 T HN 0.535 nan 8.240 nan 0.000 0.447 34 V N 1.295 121.207 119.914 -0.003 0.000 2.612 34 V HA 0.788 4.906 4.120 -0.004 0.000 0.301 34 V C 0.270 176.341 176.094 -0.038 0.000 1.046 34 V CA -1.037 61.254 62.300 -0.015 0.000 0.946 34 V CB 1.504 33.345 31.823 0.031 0.000 1.003 34 V HN 1.050 nan 8.190 nan 0.000 0.459 35 C N 3.666 122.934 119.300 -0.054 0.000 2.535 35 C HA 0.859 5.316 4.460 -0.004 0.000 0.319 35 C C -0.824 174.102 174.990 -0.107 0.000 1.171 35 C CA -0.145 58.827 59.018 -0.077 0.000 1.394 35 C CB 0.845 28.546 27.740 -0.065 0.000 1.990 35 C HN 0.819 nan 8.230 nan 0.000 0.466 36 V N 7.206 127.022 119.914 -0.164 0.000 2.488 36 V HA 0.431 4.549 4.120 -0.004 0.000 0.293 36 V C -0.512 175.392 176.094 -0.316 0.000 1.027 36 V CA -0.250 61.898 62.300 -0.253 0.000 0.862 36 V CB 1.449 33.055 31.823 -0.363 0.000 1.008 36 V HN 0.840 nan 8.190 nan 0.000 0.428 37 L N 5.840 126.912 121.223 -0.250 0.000 2.317 37 L HA 0.646 4.984 4.340 -0.004 0.000 0.281 37 L C -0.593 176.081 176.870 -0.325 0.000 1.024 37 L CA -0.538 54.141 54.840 -0.268 0.000 0.810 37 L CB 1.901 43.897 42.059 -0.106 0.000 1.240 37 L HN 0.393 nan 8.230 nan 0.000 0.427 38 L N 2.511 123.424 121.223 -0.517 0.000 2.334 38 L HA 0.570 4.907 4.340 -0.004 0.000 0.272 38 L C -0.314 176.405 176.870 -0.252 0.000 1.020 38 L CA -0.624 53.930 54.840 -0.476 0.000 0.812 38 L CB 2.142 43.806 42.059 -0.658 0.000 1.264 38 L HN 0.606 nan 8.230 nan 0.000 0.439 39 E N 0.311 120.407 120.200 -0.175 0.000 2.272 39 E HA 0.712 5.060 4.350 -0.004 0.000 0.269 39 E C -0.617 175.939 176.600 -0.074 0.000 0.877 39 E CA -0.499 55.876 56.400 -0.042 0.000 0.755 39 E CB 2.842 32.562 29.700 0.033 0.000 1.192 39 E HN 0.794 nan 8.360 nan 0.000 0.422 40 G N 1.446 110.237 108.800 -0.016 0.000 2.364 40 G HA2 0.048 4.006 3.960 -0.004 0.000 0.286 40 G HA3 0.048 4.006 3.960 -0.004 0.000 0.286 40 G C -1.283 173.656 174.900 0.065 0.000 1.241 40 G CA -0.850 44.216 45.100 -0.056 0.000 0.887 40 G HN 0.433 nan 8.290 nan 0.000 0.484 41 E N 0.888 121.136 120.200 0.081 0.000 1.842 41 E HA 0.248 4.596 4.350 -0.004 0.000 0.278 41 E C 0.594 177.306 176.600 0.186 0.000 1.171 41 E CA 0.162 56.667 56.400 0.174 0.000 1.127 41 E CB -0.265 29.579 29.700 0.241 0.000 1.100 41 E HN 0.489 nan 8.360 nan 0.000 0.456 42 I N -2.167 118.503 120.570 0.166 0.000 4.310 42 I HA 0.179 4.347 4.170 -0.004 0.000 0.328 42 I C 0.987 177.241 176.117 0.228 0.000 1.406 42 I CA -0.337 61.078 61.300 0.191 0.000 1.174 42 I CB 0.511 38.633 38.000 0.205 0.000 1.279 42 I HN -0.085 nan 8.210 nan 0.000 0.471 43 E N 2.137 122.447 120.200 0.183 0.000 2.114 43 E HA -0.229 4.118 4.350 -0.004 0.000 0.199 43 E C 2.140 178.864 176.600 0.206 0.000 1.008 43 E CA 2.789 59.294 56.400 0.175 0.000 0.810 43 E CB -0.733 29.018 29.700 0.084 0.000 0.739 43 E HN 0.732 nan 8.360 nan 0.000 0.456 44 T N -0.855 113.779 114.554 0.132 0.000 2.737 44 T HA -0.232 4.115 4.350 -0.004 0.000 0.269 44 T C 2.000 176.734 174.700 0.057 0.000 1.040 44 T CA 1.590 63.739 62.100 0.082 0.000 1.142 44 T CB -0.710 68.189 68.868 0.051 0.000 0.861 44 T HN 0.226 nan 8.240 nan 0.000 0.456 45 S N 1.059 116.775 115.700 0.027 0.000 2.419 45 S HA -0.120 4.348 4.470 -0.004 0.000 0.235 45 S C 1.715 176.201 174.600 -0.191 0.000 1.019 45 S CA 0.968 59.088 58.200 -0.134 0.000 0.982 45 S CB -0.774 62.253 63.200 -0.288 0.000 0.789 45 S HN 0.671 nan 8.310 nan 0.000 0.490 46 Y N 2.395 122.674 120.300 -0.034 0.000 2.301 46 Y HA 0.031 4.578 4.550 -0.004 0.000 0.295 46 Y C 3.258 179.148 175.900 -0.017 0.000 1.119 46 Y CA 1.130 59.215 58.100 -0.026 0.000 1.162 46 Y CB -0.859 37.592 38.460 -0.015 0.000 1.046 46 Y HN 0.471 nan 8.280 nan 0.000 0.538 47 T N -2.239 112.410 114.554 0.159 0.000 2.983 47 T HA 0.046 4.394 4.350 -0.004 0.000 0.250 47 T C 1.262 175.989 174.700 0.045 0.000 1.037 47 T CA 0.651 62.802 62.100 0.085 0.000 1.142 47 T CB -0.131 68.780 68.868 0.072 0.000 0.876 47 T HN 0.029 nan 8.240 nan 0.000 0.455 48 K N 1.214 121.636 120.400 0.036 0.000 2.593 48 K HA 0.679 4.996 4.320 -0.004 0.000 0.208 48 K C 0.567 177.163 176.600 -0.006 0.000 1.051 48 K CA 0.203 56.498 56.287 0.014 0.000 1.111 48 K CB 0.435 32.944 32.500 0.016 0.000 0.849 48 K HN 0.411 nan 8.250 nan 0.000 0.479 49 A N 2.146 124.954 122.820 -0.020 0.000 2.500 49 A HA -0.242 4.076 4.320 -0.004 0.000 0.296 49 A C -0.192 177.360 177.584 -0.053 0.000 1.469 49 A CA 1.404 53.411 52.037 -0.050 0.000 0.793 49 A CB -1.662 17.314 19.000 -0.039 0.000 1.042 49 A HN 0.583 nan 8.150 nan 0.000 0.409 50 D N -0.342 120.026 120.400 -0.052 0.000 2.485 50 D HA 0.421 5.059 4.640 -0.004 0.000 0.229 50 D C 0.801 177.060 176.300 -0.068 0.000 1.101 50 D CA -0.529 53.444 54.000 -0.046 0.000 0.906 50 D CB 0.172 40.959 40.800 -0.023 0.000 1.019 50 D HN 0.227 nan 8.370 nan 0.000 0.516 51 N N 1.765 120.418 118.700 -0.079 0.000 2.575 51 N HA -0.107 4.631 4.740 -0.004 0.000 0.192 51 N C 1.437 176.907 175.510 -0.066 0.000 1.200 51 N CA 0.329 53.320 53.050 -0.098 0.000 0.897 51 N CB 0.085 38.512 38.487 -0.099 0.000 0.990 51 N HN 0.493 nan 8.380 nan 0.000 0.449 52 S N -0.397 115.273 115.700 -0.050 0.000 2.423 52 S HA -0.108 4.360 4.470 -0.004 0.000 0.231 52 S C 1.983 176.550 174.600 -0.055 0.000 1.014 52 S CA 0.962 59.136 58.200 -0.045 0.000 0.965 52 S CB -0.686 62.487 63.200 -0.044 0.000 0.785 52 S HN 0.236 nan 8.310 nan 0.000 0.495 53 V N -1.533 118.360 119.914 -0.035 0.000 3.129 53 V HA 0.339 4.456 4.120 -0.004 0.000 0.259 53 V C 0.646 176.842 176.094 0.170 0.000 1.116 53 V CA -0.202 62.119 62.300 0.034 0.000 1.127 53 V CB -0.984 30.903 31.823 0.108 0.000 0.742 53 V HN 0.278 nan 8.190 nan 0.000 0.474 54 I N 1.760 122.328 120.570 -0.003 0.000 2.471 54 I HA 0.213 4.381 4.170 -0.004 0.000 0.286 54 I C 0.189 176.313 176.117 0.011 0.000 1.079 54 I CA -0.808 60.429 61.300 -0.105 0.000 1.398 54 I CB 1.023 38.871 38.000 -0.254 0.000 1.403 54 I HN -0.042 nan 8.210 nan 0.000 0.530 55 V N 7.777 127.747 119.914 0.092 0.000 2.284 55 V HA 0.379 4.497 4.120 -0.004 0.000 0.260 55 V C 0.742 176.916 176.094 0.134 0.000 1.084 55 V CA -1.022 61.323 62.300 0.076 0.000 0.894 55 V CB 0.511 32.250 31.823 -0.140 0.000 1.119 55 V HN 0.925 nan 8.190 nan 0.000 0.484 56 A N 4.063 126.930 122.820 0.080 0.000 2.602 56 A HA -0.039 4.279 4.320 -0.004 0.000 0.257 56 A C 1.904 179.557 177.584 0.116 0.000 0.973 56 A CA 1.010 53.092 52.037 0.074 0.000 0.862 56 A CB -0.075 18.956 19.000 0.051 0.000 0.855 56 A HN 1.176 nan 8.150 nan 0.000 0.492 57 T N 0.244 114.878 114.554 0.133 0.000 2.822 57 T HA -0.268 4.080 4.350 -0.004 0.000 0.270 57 T C 1.240 175.974 174.700 0.057 0.000 1.064 57 T CA 2.129 64.289 62.100 0.099 0.000 1.131 57 T CB -0.470 68.454 68.868 0.093 0.000 0.858 57 T HN 0.755 nan 8.240 nan 0.000 0.483 58 D N 1.139 121.577 120.400 0.064 0.000 2.123 58 D HA -0.093 4.545 4.640 -0.004 0.000 0.196 58 D C 2.221 178.571 176.300 0.085 0.000 0.992 58 D CA 1.452 55.491 54.000 0.066 0.000 0.833 58 D CB -0.296 40.542 40.800 0.064 0.000 0.954 58 D HN 0.485 nan 8.370 nan 0.000 0.455 59 S N -0.550 115.212 115.700 0.103 0.000 2.423 59 S HA -0.055 4.413 4.470 -0.004 0.000 0.231 59 S C 2.054 176.757 174.600 0.171 0.000 1.014 59 S CA 0.386 58.670 58.200 0.139 0.000 0.965 59 S CB -0.160 63.138 63.200 0.164 0.000 0.785 59 S HN 0.347 nan 8.310 nan 0.000 0.495 60 I N 1.793 122.450 120.570 0.144 0.000 2.202 60 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 60 I C 2.601 178.758 176.117 0.067 0.000 1.091 60 I CA 1.255 62.643 61.300 0.146 0.000 1.368 60 I CB -0.335 37.624 38.000 -0.068 0.000 1.058 60 I HN 0.286 nan 8.210 nan 0.000 0.410 61 K N 1.293 121.691 120.400 -0.003 0.000 2.009 61 K HA -0.247 4.071 4.320 -0.004 0.000 0.210 61 K C 1.960 178.485 176.600 -0.125 0.000 1.049 61 K CA 1.997 58.216 56.287 -0.113 0.000 0.929 61 K CB -0.164 32.312 32.500 -0.040 0.000 0.714 61 K HN 0.233 nan 8.250 nan 0.000 0.440 62 N N 0.430 119.172 118.700 0.070 0.000 2.061 62 N HA -0.144 4.593 4.740 -0.004 0.000 0.193 62 N C 1.805 177.374 175.510 0.098 0.000 1.030 62 N CA 2.094 55.241 53.050 0.161 0.000 0.856 62 N CB -0.969 37.605 38.487 0.145 0.000 1.023 62 N HN 0.324 nan 8.380 nan 0.000 0.424 63 T N 2.453 117.047 114.554 0.068 0.000 2.624 63 T HA -0.118 4.230 4.350 -0.004 0.000 0.268 63 T C 2.113 176.778 174.700 -0.059 0.000 1.041 63 T CA 1.190 63.275 62.100 -0.025 0.000 1.159 63 T CB -0.422 68.467 68.868 0.034 0.000 0.863 63 T HN 0.218 nan 8.240 nan 0.000 0.434 64 I N -0.176 120.381 120.570 -0.021 0.000 2.113 64 I HA -0.267 3.901 4.170 -0.004 0.000 0.242 64 I C 2.351 178.494 176.117 0.044 0.000 1.064 64 I CA 1.784 63.069 61.300 -0.025 0.000 1.320 64 I CB -0.594 37.317 38.000 -0.149 0.000 1.028 64 I HN 0.212 nan 8.210 nan 0.000 0.406 65 Y N 0.791 121.148 120.300 0.095 0.000 2.070 65 Y HA -0.237 4.311 4.550 -0.004 0.000 0.280 65 Y C 2.459 178.397 175.900 0.063 0.000 1.148 65 Y CA 1.367 59.515 58.100 0.080 0.000 1.125 65 Y CB -1.017 37.479 38.460 0.059 0.000 0.975 65 Y HN 0.048 nan 8.280 nan 0.000 0.492 66 I N -0.422 120.260 120.570 0.188 0.000 2.091 66 I HA -0.398 3.770 4.170 -0.004 0.000 0.239 66 I C 2.292 178.444 176.117 0.058 0.000 1.061 66 I CA 2.239 63.592 61.300 0.088 0.000 1.317 66 I CB -0.943 37.072 38.000 0.024 0.000 1.031 66 I HN 0.218 nan 8.210 nan 0.000 0.401 67 T N 0.710 115.263 114.554 -0.002 0.000 2.624 67 T HA -0.309 4.039 4.350 -0.004 0.000 0.268 67 T C 2.019 176.836 174.700 0.194 0.000 1.041 67 T CA 1.738 63.820 62.100 -0.030 0.000 1.159 67 T CB -0.723 68.012 68.868 -0.222 0.000 0.863 67 T HN 0.512 nan 8.240 nan 0.000 0.434 68 A N 1.608 124.655 122.820 0.379 0.000 1.940 68 A HA -0.142 4.176 4.320 -0.004 0.000 0.219 68 A C 2.200 179.885 177.584 0.167 0.000 1.176 68 A CA 2.183 54.445 52.037 0.375 0.000 0.631 68 A CB -0.546 18.552 19.000 0.164 0.000 0.814 68 A HN 0.461 nan 8.150 nan 0.000 0.446 69 K N -0.116 120.366 120.400 0.136 0.000 2.217 69 K HA -0.051 4.267 4.320 -0.004 0.000 0.202 69 K C 1.839 178.477 176.600 0.063 0.000 1.051 69 K CA 1.699 58.036 56.287 0.084 0.000 0.952 69 K CB -0.263 32.281 32.500 0.074 0.000 0.736 69 K HN 0.567 nan 8.250 nan 0.000 0.453 70 Q N -0.307 119.530 119.800 0.062 0.000 2.402 70 Q HA 0.159 4.497 4.340 -0.004 0.000 0.206 70 Q C -0.117 175.908 176.000 0.042 0.000 0.919 70 Q CA 0.240 56.066 55.803 0.038 0.000 0.923 70 Q CB 0.418 29.165 28.738 0.014 0.000 1.048 70 Q HN 0.329 nan 8.270 nan 0.000 0.515 71 N N 0.330 119.074 118.700 0.074 0.000 2.653 71 N HA 0.410 5.148 4.740 -0.004 0.000 0.294 71 N C -2.797 172.762 175.510 0.081 0.000 1.305 71 N CA -1.611 51.485 53.050 0.076 0.000 0.827 71 N CB 1.579 40.118 38.487 0.087 0.000 1.415 71 N HN -0.170 nan 8.380 nan 0.000 0.546 72 P HA 0.101 nan 4.420 nan 0.000 0.281 72 P C 0.638 177.924 177.300 -0.023 0.000 1.249 72 P CA -0.302 62.784 63.100 -0.023 0.000 0.810 72 P CB 0.942 32.616 31.700 -0.043 0.000 1.008 73 V N -2.149 117.613 119.914 -0.254 0.000 3.644 73 V HA 0.206 4.323 4.120 -0.004 0.000 0.267 73 V C 0.737 176.569 176.094 -0.437 0.000 1.277 73 V CA 0.662 62.675 62.300 -0.478 0.000 1.096 73 V CB -0.297 31.114 31.823 -0.686 0.000 0.828 73 V HN 0.585 nan 8.190 nan 0.000 0.446 74 T N 2.644 116.943 114.554 -0.424 0.000 2.885 74 T HA 0.647 4.995 4.350 -0.004 0.000 0.285 74 T C -2.932 171.665 174.700 -0.171 0.000 1.019 74 T CA -1.747 60.144 62.100 -0.347 0.000 1.010 74 T CB 2.016 70.582 68.868 -0.504 0.000 1.022 74 T HN 0.360 nan 8.240 nan 0.000 0.466 75 P HA 0.382 nan 4.420 nan 0.000 0.281 75 P C -2.329 174.869 177.300 -0.170 0.000 1.249 75 P CA -1.729 61.300 63.100 -0.118 0.000 0.810 75 P CB 0.867 32.572 31.700 0.008 0.000 1.008 76 P HA -0.247 nan 4.420 nan 0.000 0.220 76 P C 1.155 178.317 177.300 -0.229 0.000 1.155 76 P CA 1.772 64.757 63.100 -0.193 0.000 0.880 76 P CB -0.040 31.521 31.700 -0.231 0.000 0.790 77 E N -1.226 118.710 120.200 -0.441 0.000 2.153 77 E HA -0.159 4.189 4.350 -0.004 0.000 0.194 77 E C 1.826 178.126 176.600 -0.500 0.000 0.988 77 E CA 0.716 56.700 56.400 -0.693 0.000 0.811 77 E CB -0.967 27.796 29.700 -1.562 0.000 0.746 77 E HN 0.162 nan 8.360 nan 0.000 0.466 78 L N -0.109 120.928 121.223 -0.310 0.000 1.993 78 L HA -0.046 4.292 4.340 -0.004 0.000 0.206 78 L C 1.975 178.795 176.870 -0.084 0.000 1.074 78 L CA 1.632 56.395 54.840 -0.129 0.000 0.746 78 L CB -1.080 40.969 42.059 -0.017 0.000 0.896 78 L HN 0.146 nan 8.230 nan 0.000 0.435 79 F N 0.908 120.750 119.950 -0.180 0.000 2.043 79 F HA -0.206 4.318 4.527 -0.004 0.000 0.297 79 F C 2.239 177.957 175.800 -0.137 0.000 1.118 79 F CA 2.368 60.278 58.000 -0.149 0.000 1.202 79 F CB -1.057 37.850 39.000 -0.156 0.000 0.965 79 F HN 0.202 nan 8.300 nan 0.000 0.482 80 G N -1.225 107.543 108.800 -0.053 0.000 2.462 80 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.220 80 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.220 80 G C 1.729 176.503 174.900 -0.210 0.000 1.121 80 G CA 1.077 46.087 45.100 -0.150 0.000 0.758 80 G HN 0.473 nan 8.290 nan 0.000 0.559 81 S N 0.261 115.831 115.700 -0.217 0.000 2.357 81 S HA 0.017 4.485 4.470 -0.004 0.000 0.221 81 S C 2.251 176.749 174.600 -0.170 0.000 1.031 81 S CA 0.623 58.708 58.200 -0.193 0.000 0.982 81 S CB -0.174 62.899 63.200 -0.212 0.000 0.853 81 S HN 0.341 nan 8.310 nan 0.000 0.458 82 I N 1.131 121.577 120.570 -0.207 0.000 2.208 82 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 82 I C 2.234 178.213 176.117 -0.230 0.000 1.097 82 I CA 0.885 62.063 61.300 -0.203 0.000 1.363 82 I CB -0.200 37.653 38.000 -0.244 0.000 1.051 82 I HN 0.209 nan 8.210 nan 0.000 0.413 83 L N 0.459 121.457 121.223 -0.376 0.000 2.056 83 L HA -0.061 4.277 4.340 -0.004 0.000 0.207 83 L C 2.305 179.199 176.870 0.040 0.000 1.078 83 L CA 2.110 56.771 54.840 -0.299 0.000 0.749 83 L CB -1.009 40.732 42.059 -0.531 0.000 0.901 83 L HN 0.208 nan 8.230 nan 0.000 0.433 84 G N -2.350 106.443 108.800 -0.011 0.000 2.421 84 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.217 84 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.217 84 G C 1.420 176.370 174.900 0.085 0.000 1.143 84 G CA 0.961 46.095 45.100 0.055 0.000 0.784 84 G HN 0.387 nan 8.290 nan 0.000 0.541 85 T N 0.203 114.765 114.554 0.014 0.000 2.595 85 T HA -0.195 4.153 4.350 -0.004 0.000 0.264 85 T C 2.010 176.724 174.700 0.023 0.000 1.058 85 T CA 1.748 63.850 62.100 0.003 0.000 1.166 85 T CB -0.546 68.303 68.868 -0.032 0.000 0.863 85 T HN 0.611 nan 8.240 nan 0.000 0.415 86 H N 0.258 119.259 119.070 -0.116 0.000 2.368 86 H HA -0.190 4.364 4.556 -0.004 0.000 0.292 86 H C 1.772 176.982 175.328 -0.197 0.000 1.117 86 H CA 2.076 57.996 56.048 -0.215 0.000 1.231 86 H CB -0.538 29.001 29.762 -0.371 0.000 1.359 86 H HN 0.419 nan 8.280 nan 0.000 0.490 87 F N 0.112 120.117 119.950 0.091 0.000 2.325 87 F HA -0.011 4.514 4.527 -0.004 0.000 0.299 87 F C 2.324 178.142 175.800 0.031 0.000 1.090 87 F CA 1.089 59.153 58.000 0.106 0.000 1.392 87 F CB -0.128 38.898 39.000 0.043 0.000 1.053 87 F HN 0.292 nan 8.300 nan 0.000 0.521 88 I N -2.021 118.620 120.570 0.118 0.000 2.406 88 I HA -0.073 4.095 4.170 -0.004 0.000 0.249 88 I C 1.884 178.017 176.117 0.026 0.000 1.122 88 I CA 1.157 62.490 61.300 0.056 0.000 1.431 88 I CB -0.728 37.293 38.000 0.035 0.000 1.087 88 I HN 0.057 nan 8.210 nan 0.000 0.424 89 E N 1.919 122.093 120.200 -0.042 0.000 2.008 89 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 89 E C 2.077 178.580 176.600 -0.161 0.000 0.986 89 E CA 1.220 57.566 56.400 -0.091 0.000 0.807 89 E CB -0.108 29.520 29.700 -0.120 0.000 0.766 89 E HN 0.290 nan 8.360 nan 0.000 0.450 90 K N 0.523 120.723 120.400 -0.332 0.000 2.113 90 K HA -0.148 4.169 4.320 -0.004 0.000 0.208 90 K C -0.176 176.129 176.600 -0.493 0.000 1.047 90 K CA 1.256 57.225 56.287 -0.530 0.000 0.928 90 K CB -0.158 31.793 32.500 -0.915 0.000 0.716 90 K HN 0.075 nan 8.250 nan 0.000 0.446 91 Y N 0.693 120.947 120.300 -0.076 0.000 2.328 91 Y HA 0.294 4.841 4.550 -0.004 0.000 0.333 91 Y C 0.733 176.656 175.900 0.038 0.000 0.958 91 Y CA -1.175 56.946 58.100 0.036 0.000 1.167 91 Y CB 1.441 39.950 38.460 0.081 0.000 1.151 91 Y HN -0.041 nan 8.280 nan 0.000 0.470 92 N N 1.616 120.451 118.700 0.225 0.000 2.025 92 N HA -0.236 4.502 4.740 -0.004 0.000 0.194 92 N C 1.720 177.318 175.510 0.145 0.000 1.044 92 N CA 1.998 55.159 53.050 0.184 0.000 0.851 92 N CB -0.522 38.057 38.487 0.153 0.000 1.036 92 N HN 0.813 nan 8.380 nan 0.000 0.422 93 H N 0.351 119.401 119.070 -0.033 0.000 2.560 93 H HA 0.041 4.595 4.556 -0.004 0.000 0.283 93 H C 0.072 175.087 175.328 -0.522 0.000 1.028 93 H CA 0.317 56.252 56.048 -0.189 0.000 1.221 93 H CB -0.279 29.470 29.762 -0.021 0.000 1.363 93 H HN 0.099 nan 8.280 nan 0.000 0.594 94 I N 3.092 123.243 120.570 -0.698 0.000 2.307 94 I HA 0.077 4.244 4.170 -0.004 0.000 0.289 94 I C 0.283 176.107 176.117 -0.488 0.000 1.021 94 I CA -0.687 60.258 61.300 -0.593 0.000 1.224 94 I CB 0.957 38.733 38.000 -0.374 0.000 1.376 94 I HN 0.285 nan 8.210 nan 0.000 0.470 95 H N 4.705 123.742 119.070 -0.056 0.000 2.672 95 H HA 0.605 5.158 4.556 -0.004 0.000 0.277 95 H C 0.175 175.463 175.328 -0.067 0.000 1.074 95 H CA -0.112 55.916 56.048 -0.034 0.000 1.173 95 H CB 1.136 30.894 29.762 -0.008 0.000 1.558 95 H HN 0.601 nan 8.280 nan 0.000 0.539 96 A N 0.790 123.568 122.820 -0.071 0.000 2.532 96 A HA 0.682 5.000 4.320 -0.004 0.000 0.296 96 A C -1.247 176.104 177.584 -0.388 0.000 1.058 96 A CA -0.177 51.731 52.037 -0.214 0.000 0.729 96 A CB 1.083 19.970 19.000 -0.189 0.000 1.285 96 A HN 0.207 nan 8.150 nan 0.000 0.396 97 A N 2.676 125.218 122.820 -0.464 0.000 2.375 97 A HA 0.705 5.023 4.320 -0.004 0.000 0.291 97 A C -1.006 176.275 177.584 -0.505 0.000 1.160 97 A CA -0.517 51.254 52.037 -0.442 0.000 0.747 97 A CB 0.524 19.406 19.000 -0.196 0.000 1.170 97 A HN 0.799 nan 8.150 nan 0.000 0.458 98 H N 2.236 121.209 119.070 -0.161 0.000 2.597 98 H HA 0.395 4.949 4.556 -0.004 0.000 0.303 98 H C -0.799 174.436 175.328 -0.156 0.000 1.057 98 H CA -0.305 55.662 56.048 -0.136 0.000 1.261 98 H CB 1.239 30.928 29.762 -0.122 0.000 1.397 98 H HN 0.291 nan 8.280 nan 0.000 0.461 99 V N 4.331 124.220 119.914 -0.043 0.000 2.384 99 V HA 0.132 4.249 4.120 -0.004 0.000 0.287 99 V C 0.331 176.387 176.094 -0.063 0.000 1.020 99 V CA -0.781 61.474 62.300 -0.075 0.000 0.850 99 V CB 1.534 33.304 31.823 -0.088 0.000 0.987 99 V HN 0.669 nan 8.190 nan 0.000 0.436 100 N N 4.232 122.893 118.700 -0.064 0.000 2.399 100 N HA 0.714 5.452 4.740 -0.004 0.000 0.295 100 N C -1.200 174.270 175.510 -0.068 0.000 1.048 100 N CA -0.450 52.557 53.050 -0.072 0.000 0.886 100 N CB 1.282 39.726 38.487 -0.071 0.000 1.185 100 N HN 0.621 nan 8.380 nan 0.000 0.487 101 I N 2.639 123.155 120.570 -0.091 0.000 2.534 101 I HA 0.309 4.476 4.170 -0.004 0.000 0.288 101 I C -1.036 174.984 176.117 -0.162 0.000 1.077 101 I CA -1.011 60.227 61.300 -0.103 0.000 1.051 101 I CB 2.056 40.006 38.000 -0.084 0.000 1.234 101 I HN 0.172 nan 8.210 nan 0.000 0.425 102 V N 5.153 124.948 119.914 -0.198 0.000 2.384 102 V HA 0.301 4.419 4.120 -0.004 0.000 0.287 102 V C -0.265 175.542 176.094 -0.478 0.000 1.020 102 V CA -0.470 61.654 62.300 -0.294 0.000 0.850 102 V CB 1.669 33.342 31.823 -0.249 0.000 0.987 102 V HN 0.800 nan 8.190 nan 0.000 0.436 103 C N 4.785 123.832 119.300 -0.422 0.000 2.307 103 C HA 0.511 4.969 4.460 -0.004 0.000 0.340 103 C C 0.303 175.025 174.990 -0.447 0.000 1.275 103 C CA -0.585 58.194 59.018 -0.399 0.000 1.811 103 C CB -0.481 27.086 27.740 -0.287 0.000 2.372 103 C HN 0.878 nan 8.230 nan 0.000 0.531 104 H N 1.499 120.495 119.070 -0.123 0.000 2.467 104 H HA 0.351 4.905 4.556 -0.004 0.000 0.326 104 H C 0.075 175.230 175.328 -0.287 0.000 1.094 104 H CA -0.434 55.489 56.048 -0.209 0.000 1.253 104 H CB 0.713 30.332 29.762 -0.238 0.000 1.439 104 H HN 0.497 nan 8.280 nan 0.000 0.479 105 R N 2.861 123.249 120.500 -0.186 0.000 2.404 105 R HA -0.020 4.317 4.340 -0.004 0.000 0.315 105 R C -0.951 175.115 176.300 -0.390 0.000 1.032 105 R CA 0.420 56.405 56.100 -0.192 0.000 0.992 105 R CB 0.330 30.580 30.300 -0.084 0.000 0.959 105 R HN 0.636 nan 8.270 nan 0.000 0.428 106 W N 2.430 123.754 121.300 0.039 0.000 2.485 106 W HA 0.176 4.834 4.660 -0.004 0.000 0.297 106 W C -0.357 176.239 176.519 0.129 0.000 0.999 106 W CA -0.650 56.713 57.345 0.029 0.000 1.512 106 W CB 1.905 31.259 29.460 -0.175 0.000 1.322 106 W HN 0.361 nan 8.180 nan 0.000 0.419 107 T N 3.404 118.218 114.554 0.434 0.000 2.806 107 T HA 0.226 4.573 4.350 -0.004 0.000 0.290 107 T C 0.316 175.266 174.700 0.418 0.000 0.966 107 T CA -0.560 61.756 62.100 0.360 0.000 1.060 107 T CB 0.647 69.643 68.868 0.214 0.000 0.927 107 T HN 0.246 nan 8.240 nan 0.000 0.485 108 R N 3.781 124.491 120.500 0.349 0.000 2.538 108 R HA 0.116 4.454 4.340 -0.004 0.000 0.282 108 R C 0.312 176.583 176.300 -0.048 0.000 1.009 108 R CA 0.169 56.262 56.100 -0.011 0.000 1.063 108 R CB 0.249 30.527 30.300 -0.036 0.000 0.945 108 R HN 0.613 nan 8.270 nan 0.000 0.414 109 M N 2.741 122.237 119.600 -0.173 0.000 2.242 109 M HA 0.030 4.508 4.480 -0.004 0.000 0.344 109 M C -0.513 175.751 176.300 -0.060 0.000 1.140 109 M CA 0.357 55.602 55.300 -0.092 0.000 1.160 109 M CB 0.920 33.426 32.600 -0.157 0.000 1.491 109 M HN 0.507 nan 8.290 nan 0.000 0.459 110 D N 3.319 123.706 120.400 -0.022 0.000 2.441 110 D HA 0.342 4.980 4.640 -0.004 0.000 0.231 110 D C -0.845 175.452 176.300 -0.005 0.000 1.073 110 D CA -0.178 53.818 54.000 -0.007 0.000 0.850 110 D CB 0.786 41.589 40.800 0.006 0.000 1.062 110 D HN 0.231 nan 8.370 nan 0.000 0.524 111 I N 2.683 123.255 120.570 0.004 0.000 2.307 111 I HA 0.150 4.318 4.170 -0.004 0.000 0.289 111 I C 0.191 176.313 176.117 0.009 0.000 1.021 111 I CA -0.469 60.837 61.300 0.010 0.000 1.224 111 I CB 0.786 38.813 38.000 0.045 0.000 1.376 111 I HN 0.327 nan 8.210 nan 0.000 0.470 112 D N 5.540 125.943 120.400 0.005 0.000 2.699 112 D HA -0.185 4.452 4.640 -0.004 0.000 0.239 112 D C 1.352 177.653 176.300 0.002 0.000 1.136 112 D CA 1.265 55.267 54.000 0.004 0.000 0.668 112 D CB -1.018 39.783 40.800 0.003 0.000 1.060 112 D HN 1.089 nan 8.370 nan 0.000 0.429 113 G N -1.157 107.645 108.800 0.003 0.000 2.270 113 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.268 113 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.268 113 G C 0.532 175.432 174.900 -0.000 0.000 0.982 113 G CA 1.554 46.656 45.100 0.003 0.000 0.628 113 G HN 1.113 nan 8.290 nan 0.000 0.544 114 K N 1.017 121.414 120.400 -0.006 0.000 2.281 114 K HA 0.738 5.055 4.320 -0.004 0.000 0.272 114 K C -2.065 174.522 176.600 -0.022 0.000 1.048 114 K CA -1.361 54.916 56.287 -0.016 0.000 0.898 114 K CB 0.533 33.017 32.500 -0.025 0.000 1.128 114 K HN 0.210 nan 8.250 nan 0.000 0.460 115 P HA -0.098 nan 4.420 nan 0.000 0.257 115 P C -0.390 176.874 177.300 -0.060 0.000 1.162 115 P CA 0.172 63.254 63.100 -0.031 0.000 0.762 115 P CB 0.075 31.763 31.700 -0.020 0.000 0.753 116 H N 6.655 125.611 119.070 -0.189 0.000 2.652 116 H HA 0.088 4.642 4.556 -0.004 0.000 0.349 116 H C -1.309 173.838 175.328 -0.302 0.000 1.099 116 H CA -1.632 54.257 56.048 -0.264 0.000 1.417 116 H CB 1.066 30.625 29.762 -0.339 0.000 1.457 116 H HN 0.290 nan 8.280 nan 0.000 0.568 117 P HA -0.108 nan 4.420 nan 0.000 0.217 117 P C 0.662 177.990 177.300 0.046 0.000 1.151 117 P CA 1.581 64.603 63.100 -0.130 0.000 0.828 117 P CB 0.307 31.930 31.700 -0.128 0.000 0.788 118 H N -3.779 115.414 119.070 0.205 0.000 2.916 118 H HA 0.461 5.014 4.556 -0.004 0.000 0.262 118 H C -0.384 174.937 175.328 -0.011 0.000 1.178 118 H CA -0.302 55.847 56.048 0.169 0.000 1.090 118 H CB 0.217 30.089 29.762 0.183 0.000 1.657 118 H HN -0.149 nan 8.280 nan 0.000 0.601 119 S N 0.991 116.370 115.700 -0.533 0.000 2.509 119 S HA 0.604 5.071 4.470 -0.004 0.000 0.297 119 S C -1.058 173.017 174.600 -0.875 0.000 1.118 119 S CA -0.424 57.434 58.200 -0.571 0.000 1.074 119 S CB 1.035 63.775 63.200 -0.766 0.000 1.038 119 S HN 0.251 nan 8.310 nan 0.000 0.498 120 F N 1.139 121.050 119.950 -0.065 0.000 2.643 120 F HA 0.660 5.185 4.527 -0.004 0.000 0.314 120 F C -0.374 175.549 175.800 0.204 0.000 1.096 120 F CA -0.933 57.111 58.000 0.074 0.000 0.953 120 F CB 1.211 40.277 39.000 0.110 0.000 1.345 120 F HN 0.347 nan 8.300 nan 0.000 0.468 121 I N 1.149 122.035 120.570 0.527 0.000 2.619 121 I HA 0.461 4.629 4.170 -0.004 0.000 0.292 121 I C -0.836 175.488 176.117 0.345 0.000 1.100 121 I CA -1.011 60.537 61.300 0.414 0.000 1.043 121 I CB 1.854 39.974 38.000 0.200 0.000 1.239 121 I HN 0.622 nan 8.210 nan 0.000 0.420 122 R N 5.414 126.001 120.500 0.145 0.000 2.612 122 R HA 0.102 4.439 4.340 -0.004 0.000 0.273 122 R C 0.456 176.731 176.300 -0.042 0.000 1.376 122 R CA -0.114 55.873 56.100 -0.189 0.000 1.171 122 R CB -0.111 29.960 30.300 -0.383 0.000 1.151 122 R HN 0.591 nan 8.270 nan 0.000 0.560 123 D N 0.969 121.376 120.400 0.013 0.000 2.338 123 D HA 0.002 4.640 4.640 -0.004 0.000 0.239 123 D C -0.479 175.831 176.300 0.016 0.000 1.095 123 D CA 0.064 54.086 54.000 0.036 0.000 0.888 123 D CB 0.202 41.044 40.800 0.069 0.000 0.899 123 D HN 0.295 nan 8.370 nan 0.000 0.525 124 S N -0.998 114.692 115.700 -0.016 0.000 2.686 124 S HA 0.149 4.617 4.470 -0.004 0.000 0.273 124 S C -1.189 173.391 174.600 -0.034 0.000 1.060 124 S CA -0.565 57.630 58.200 -0.010 0.000 0.845 124 S CB 1.130 64.341 63.200 0.020 0.000 1.086 124 S HN -0.075 nan 8.310 nan 0.000 0.461 125 E N 1.413 121.600 120.200 -0.021 0.000 2.465 125 E HA 0.295 4.643 4.350 -0.004 0.000 0.195 125 E C 0.181 176.781 176.600 -0.002 0.000 1.028 125 E CA -0.020 56.366 56.400 -0.023 0.000 0.899 125 E CB 0.298 29.984 29.700 -0.023 0.000 1.032 125 E HN 0.540 nan 8.360 nan 0.000 0.468 126 E N 1.036 121.243 120.200 0.012 0.000 2.398 126 E HA 0.037 4.385 4.350 -0.004 0.000 0.263 126 E C -0.519 176.098 176.600 0.028 0.000 1.046 126 E CA 0.198 56.621 56.400 0.038 0.000 0.908 126 E CB 0.489 30.236 29.700 0.079 0.000 0.963 126 E HN -0.124 nan 8.360 nan 0.000 0.431 127 K N 3.203 123.619 120.400 0.026 0.000 2.427 127 K HA 0.311 4.629 4.320 -0.004 0.000 0.252 127 K C -0.705 175.879 176.600 -0.026 0.000 0.931 127 K CA -0.761 55.505 56.287 -0.035 0.000 0.793 127 K CB 2.063 34.522 32.500 -0.069 0.000 1.211 127 K HN 0.474 nan 8.250 nan 0.000 0.426 128 R N 2.181 122.609 120.500 -0.119 0.000 2.346 128 R HA 0.321 4.658 4.340 -0.004 0.000 0.311 128 R C -0.872 175.294 176.300 -0.223 0.000 0.983 128 R CA -0.125 55.868 56.100 -0.179 0.000 0.880 128 R CB 0.551 30.571 30.300 -0.466 0.000 1.100 128 R HN 0.696 nan 8.270 nan 0.000 0.453 129 N N 1.765 120.341 118.700 -0.206 0.000 2.509 129 N HA 0.569 5.306 4.740 -0.004 0.000 0.280 129 N C -1.609 173.756 175.510 -0.241 0.000 1.306 129 N CA -0.931 51.991 53.050 -0.213 0.000 0.782 129 N CB 2.450 40.833 38.487 -0.173 0.000 1.493 129 N HN 0.361 nan 8.380 nan 0.000 0.498 130 V N -2.474 117.313 119.914 -0.212 0.000 2.932 130 V HA 0.558 4.676 4.120 -0.004 0.000 0.307 130 V C -1.530 174.466 176.094 -0.162 0.000 1.147 130 V CA -0.691 61.480 62.300 -0.215 0.000 0.951 130 V CB 1.842 33.523 31.823 -0.237 0.000 1.031 130 V HN 0.736 nan 8.190 nan 0.000 0.426 131 Q N 2.330 122.043 119.800 -0.145 0.000 2.333 131 Q HA 0.770 5.108 4.340 -0.004 0.000 0.268 131 Q C -1.717 174.232 176.000 -0.085 0.000 1.007 131 Q CA -0.650 55.093 55.803 -0.100 0.000 0.810 131 Q CB 2.233 30.918 28.738 -0.088 0.000 1.264 131 Q HN 0.872 nan 8.270 nan 0.000 0.452 132 V N 4.817 124.688 119.914 -0.072 0.000 2.340 132 V HA 0.257 4.374 4.120 -0.004 0.000 0.277 132 V C -0.746 175.332 176.094 -0.025 0.000 1.017 132 V CA -0.806 61.449 62.300 -0.075 0.000 0.820 132 V CB 1.377 33.121 31.823 -0.130 0.000 1.028 132 V HN 0.772 nan 8.190 nan 0.000 0.436 133 D N 3.588 124.006 120.400 0.030 0.000 2.264 133 D HA 0.415 5.052 4.640 -0.004 0.000 0.250 133 D C -0.573 175.727 176.300 -0.001 0.000 1.113 133 D CA -0.108 53.947 54.000 0.091 0.000 0.871 133 D CB 2.979 43.912 40.800 0.221 0.000 1.167 133 D HN 0.271 nan 8.370 nan 0.000 0.447 134 V N 2.981 122.845 119.914 -0.084 0.000 2.380 134 V HA 0.161 4.278 4.120 -0.004 0.000 0.286 134 V C 0.152 176.197 176.094 -0.081 0.000 1.015 134 V CA -0.776 61.484 62.300 -0.066 0.000 0.834 134 V CB 1.639 33.421 31.823 -0.069 0.000 1.009 134 V HN 0.276 nan 8.190 nan 0.000 0.428 135 V N 3.067 122.969 119.914 -0.021 0.000 2.472 135 V HA 0.394 4.512 4.120 -0.004 0.000 0.290 135 V C 0.366 176.471 176.094 0.019 0.000 1.037 135 V CA -0.822 61.476 62.300 -0.003 0.000 0.908 135 V CB 1.852 33.693 31.823 0.029 0.000 0.985 135 V HN 0.911 nan 8.190 nan 0.000 0.454 136 E N 2.682 122.904 120.200 0.037 0.000 2.328 136 E HA 0.379 4.727 4.350 -0.004 0.000 0.265 136 E C 1.124 177.741 176.600 0.029 0.000 1.057 136 E CA 0.920 57.349 56.400 0.049 0.000 0.916 136 E CB 0.183 29.946 29.700 0.105 0.000 0.993 136 E HN 1.112 nan 8.360 nan 0.000 0.446 137 G N 4.570 113.386 108.800 0.026 0.000 2.136 137 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.242 137 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.242 137 G C 0.131 175.045 174.900 0.023 0.000 0.989 137 G CA 0.170 45.281 45.100 0.019 0.000 0.682 137 G HN 0.497 nan 8.290 nan 0.000 0.522 138 K N -0.019 120.400 120.400 0.033 0.000 3.257 138 K HA 0.470 4.788 4.320 -0.004 0.000 0.196 138 K C 1.174 177.808 176.600 0.057 0.000 1.089 138 K CA 0.139 56.450 56.287 0.041 0.000 0.959 138 K CB 0.417 32.941 32.500 0.039 0.000 0.719 138 K HN 1.539 nan 8.250 nan 0.000 0.446 139 G N 1.593 110.430 108.800 0.062 0.000 2.681 139 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.320 139 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.320 139 G C -0.041 174.911 174.900 0.086 0.000 1.339 139 G CA -0.377 44.775 45.100 0.087 0.000 0.916 139 G HN 0.338 nan 8.290 nan 0.000 0.559 140 I N 0.981 121.620 120.570 0.115 0.000 2.312 140 I HA 0.235 4.403 4.170 -0.004 0.000 0.290 140 I C -0.355 175.838 176.117 0.127 0.000 1.008 140 I CA -0.435 60.905 61.300 0.067 0.000 1.226 140 I CB 1.262 39.246 38.000 -0.026 0.000 1.371 140 I HN 0.264 nan 8.210 nan 0.000 0.468 141 D N 8.285 128.743 120.400 0.097 0.000 2.280 141 D HA 0.466 5.104 4.640 -0.004 0.000 0.243 141 D C -0.244 176.098 176.300 0.070 0.000 1.129 141 D CA 0.042 54.121 54.000 0.133 0.000 0.848 141 D CB 2.255 43.123 40.800 0.112 0.000 1.107 141 D HN 0.358 nan 8.370 nan 0.000 0.471 142 I N 2.381 123.023 120.570 0.120 0.000 2.476 142 I HA 0.176 4.344 4.170 -0.004 0.000 0.281 142 I C -0.080 176.153 176.117 0.193 0.000 1.040 142 I CA -0.651 60.673 61.300 0.040 0.000 1.094 142 I CB 1.420 39.318 38.000 -0.171 0.000 1.219 142 I HN -0.117 nan 8.210 nan 0.000 0.450 143 K N 4.005 124.435 120.400 0.049 0.000 2.234 143 K HA 0.508 4.825 4.320 -0.004 0.000 0.277 143 K C -0.390 176.110 176.600 -0.167 0.000 1.038 143 K CA -0.197 56.077 56.287 -0.022 0.000 0.888 143 K CB 1.521 33.979 32.500 -0.069 0.000 1.091 143 K HN 0.454 nan 8.250 nan 0.000 0.467 144 S N 1.017 116.501 115.700 -0.359 0.000 2.651 144 S HA 0.626 5.094 4.470 -0.004 0.000 0.291 144 S C -0.821 173.117 174.600 -1.104 0.000 1.141 144 S CA -0.802 56.976 58.200 -0.704 0.000 1.027 144 S CB 1.392 64.083 63.200 -0.849 0.000 1.043 144 S HN 0.709 nan 8.310 nan 0.000 0.530 145 S N 0.511 115.659 115.700 -0.921 0.000 2.587 145 S HA 0.694 5.162 4.470 -0.004 0.000 0.269 145 S C -1.760 172.713 174.600 -0.213 0.000 1.154 145 S CA -1.091 56.707 58.200 -0.670 0.000 0.824 145 S CB 0.614 63.613 63.200 -0.334 0.000 1.118 145 S HN 0.658 nan 8.310 nan 0.000 0.462 146 L N -0.949 120.321 121.223 0.078 0.000 2.401 146 L HA 1.035 5.372 4.340 -0.004 0.000 0.266 146 L C -0.437 176.498 176.870 0.109 0.000 0.991 146 L CA -0.648 54.336 54.840 0.239 0.000 0.818 146 L CB 1.577 43.941 42.059 0.507 0.000 1.321 146 L HN 1.046 nan 8.230 nan 0.000 0.413 147 S N -0.562 115.183 115.700 0.076 0.000 2.638 147 S HA 0.823 5.290 4.470 -0.004 0.000 0.274 147 S C 0.473 175.090 174.600 0.029 0.000 1.157 147 S CA -0.351 57.867 58.200 0.029 0.000 0.826 147 S CB 1.141 64.335 63.200 -0.009 0.000 1.139 147 S HN 2.250 nan 8.310 nan 0.000 0.474 148 G N -0.278 108.527 108.800 0.009 0.000 2.198 148 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.260 148 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.260 148 G C -0.340 174.562 174.900 0.004 0.000 1.025 148 G CA 0.336 45.436 45.100 0.001 0.000 0.769 148 G HN 1.159 nan 8.290 nan 0.000 0.507 149 L N 2.057 123.281 121.223 0.003 0.000 2.268 149 L HA 0.657 4.994 4.340 -0.004 0.000 0.289 149 L C 0.320 177.152 176.870 -0.063 0.000 1.064 149 L CA -0.232 54.599 54.840 -0.015 0.000 0.824 149 L CB 0.782 42.839 42.059 -0.004 0.000 1.202 149 L HN 0.096 nan 8.230 nan 0.000 0.433 150 T N 5.578 120.092 114.554 -0.066 0.000 2.758 150 T HA 0.677 5.024 4.350 -0.004 0.000 0.285 150 T C -0.342 174.285 174.700 -0.122 0.000 0.981 150 T CA -0.434 61.613 62.100 -0.087 0.000 0.965 150 T CB 1.097 69.938 68.868 -0.045 0.000 0.927 150 T HN 0.492 nan 8.240 nan 0.000 0.448 151 V N 1.968 121.754 119.914 -0.213 0.000 3.102 151 V HA 0.929 5.047 4.120 -0.004 0.000 0.312 151 V C -1.006 174.987 176.094 -0.167 0.000 1.135 151 V CA -1.246 60.895 62.300 -0.264 0.000 1.022 151 V CB 2.094 33.551 31.823 -0.609 0.000 1.056 151 V HN 0.845 nan 8.190 nan 0.000 0.436 152 L N 1.683 122.917 121.223 0.018 0.000 2.506 152 L HA 0.778 5.115 4.340 -0.004 0.000 0.257 152 L C -1.208 175.790 176.870 0.213 0.000 0.964 152 L CA -0.530 54.379 54.840 0.115 0.000 0.836 152 L CB 2.205 44.231 42.059 -0.055 0.000 1.384 152 L HN 1.061 nan 8.230 nan 0.000 0.410 153 K N 1.486 121.972 120.400 0.144 0.000 2.471 153 K HA 0.459 4.777 4.320 -0.004 0.000 0.252 153 K C -0.216 176.325 176.600 -0.098 0.000 0.938 153 K CA -0.265 56.021 56.287 -0.003 0.000 0.796 153 K CB 1.950 34.341 32.500 -0.182 0.000 1.161 153 K HN 0.559 nan 8.250 nan 0.000 0.425 154 S N 1.413 117.055 115.700 -0.096 0.000 2.447 154 S HA -0.082 4.385 4.470 -0.004 0.000 0.233 154 S C 0.900 175.446 174.600 -0.091 0.000 1.006 154 S CA 0.973 59.100 58.200 -0.121 0.000 0.957 154 S CB -0.185 62.969 63.200 -0.076 0.000 0.773 154 S HN 0.821 nan 8.310 nan 0.000 0.507 155 T N -0.048 114.465 114.554 -0.070 0.000 2.612 155 T HA 0.426 4.774 4.350 -0.004 0.000 0.296 155 T C -1.447 173.218 174.700 -0.058 0.000 1.148 155 T CA -0.524 61.554 62.100 -0.037 0.000 1.077 155 T CB 0.310 69.181 68.868 0.004 0.000 1.591 155 T HN 0.034 nan 8.240 nan 0.000 0.479 156 N N 0.318 119.006 118.700 -0.020 0.000 2.758 156 N HA -0.114 4.624 4.740 -0.004 0.000 0.248 156 N C -1.169 174.304 175.510 -0.062 0.000 1.076 156 N CA 1.351 54.382 53.050 -0.032 0.000 0.696 156 N CB -1.256 37.194 38.487 -0.061 0.000 0.979 156 N HN 0.631 nan 8.380 nan 0.000 0.550 157 S N -0.418 115.268 115.700 -0.024 0.000 2.572 157 S HA 0.621 5.089 4.470 -0.004 0.000 0.274 157 S C -1.294 173.331 174.600 0.041 0.000 1.150 157 S CA -0.700 57.484 58.200 -0.027 0.000 0.944 157 S CB 1.089 64.251 63.200 -0.063 0.000 1.071 157 S HN 0.230 nan 8.310 nan 0.000 0.479 158 Q N 2.630 122.461 119.800 0.052 0.000 2.495 158 Q HA 0.689 5.027 4.340 -0.004 0.000 0.287 158 Q C -1.789 174.280 176.000 0.116 0.000 1.078 158 Q CA -1.029 54.825 55.803 0.085 0.000 0.793 158 Q CB 2.057 30.851 28.738 0.093 0.000 1.459 158 Q HN 0.553 nan 8.270 nan 0.000 0.422 159 F N 2.544 122.441 119.950 -0.089 0.000 3.051 159 F HA 0.496 5.021 4.527 -0.002 0.000 0.363 159 F C -2.045 173.791 175.800 0.060 0.000 1.257 159 F CA -0.495 57.450 58.000 -0.091 0.000 1.126 159 F CB 1.017 39.999 39.000 -0.029 0.000 1.476 159 F HN 0.706 nan 8.300 nan 0.000 0.576 160 W N 3.428 124.446 121.300 -0.470 0.000 3.075 160 W HA 0.632 5.289 4.660 -0.005 0.000 0.334 160 W C 0.228 176.426 176.519 -0.536 0.000 1.243 160 W CA -1.329 55.627 57.345 -0.649 0.000 1.170 160 W CB 1.102 29.942 29.460 -1.034 0.000 1.452 160 W HN 1.130 nan 8.180 nan 0.000 0.572 161 G N 0.637 109.237 108.800 -0.334 0.000 2.176 161 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.232 161 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.232 161 G C -0.200 174.503 174.900 -0.328 0.000 0.986 161 G CA 0.109 45.060 45.100 -0.248 0.000 0.643 161 G HN 0.924 nan 8.290 nan 0.000 0.522 162 F N 0.231 119.974 119.950 -0.346 0.000 2.440 162 F HA 0.702 5.227 4.527 -0.003 0.000 0.323 162 F C 0.936 176.669 175.800 -0.111 0.000 1.192 162 F CA -1.390 56.452 58.000 -0.265 0.000 1.252 162 F CB 0.440 39.204 39.000 -0.393 0.000 1.214 162 F HN 0.161 nan 8.300 nan 0.000 0.578 163 L N 2.678 124.007 121.223 0.177 0.000 2.499 163 L HA 0.282 4.620 4.340 -0.004 0.000 0.273 163 L C -0.388 176.590 176.870 0.179 0.000 1.195 163 L CA -0.035 54.876 54.840 0.119 0.000 0.882 163 L CB 0.211 42.339 42.059 0.115 0.000 1.133 163 L HN 0.779 nan 8.230 nan 0.000 0.483 164 R N 3.786 124.340 120.500 0.090 0.000 2.740 164 R HA 0.645 4.983 4.340 -0.004 0.000 0.282 164 R C -1.467 174.887 176.300 0.089 0.000 0.969 164 R CA -0.824 55.340 56.100 0.108 0.000 0.918 164 R CB 1.845 32.166 30.300 0.036 0.000 1.175 164 R HN 0.777 nan 8.270 nan 0.000 0.464 165 D N -0.867 119.595 120.400 0.103 0.000 2.992 165 D HA -0.089 4.549 4.640 -0.004 0.000 0.349 165 D C 0.271 176.589 176.300 0.030 0.000 1.393 165 D CA -0.747 53.299 54.000 0.076 0.000 0.887 165 D CB -0.071 40.807 40.800 0.130 0.000 1.447 165 D HN 0.443 nan 8.370 nan 0.000 0.524 166 E N -0.458 119.700 120.200 -0.071 0.000 2.515 166 E HA -0.140 4.208 4.350 -0.004 0.000 0.201 166 E C 0.240 176.619 176.600 -0.367 0.000 1.071 166 E CA 0.950 57.212 56.400 -0.231 0.000 0.880 166 E CB -0.429 29.087 29.700 -0.307 0.000 0.828 166 E HN 0.574 nan 8.360 nan 0.000 0.540 167 Y N 1.112 121.434 120.300 0.038 0.000 2.462 167 Y HA 0.177 4.727 4.550 -0.001 0.000 0.253 167 Y C 0.953 176.881 175.900 0.047 0.000 1.095 167 Y CA 0.224 58.346 58.100 0.037 0.000 1.283 167 Y CB 0.377 38.859 38.460 0.036 0.000 1.138 167 Y HN -0.136 nan 8.280 nan 0.000 0.522 168 T N 0.390 115.048 114.554 0.174 0.000 2.907 168 T HA 0.274 4.621 4.350 -0.004 0.000 0.298 168 T C 1.043 175.810 174.700 0.112 0.000 1.017 168 T CA 0.630 62.824 62.100 0.157 0.000 1.118 168 T CB 1.005 69.987 68.868 0.190 0.000 0.948 168 T HN 0.386 nan 8.240 nan 0.000 0.531 169 T N -0.573 114.048 114.554 0.111 0.000 3.252 169 T HA 0.195 4.543 4.350 -0.004 0.000 0.295 169 T C -0.005 174.749 174.700 0.090 0.000 0.897 169 T CA -0.514 61.634 62.100 0.080 0.000 0.905 169 T CB -0.252 68.644 68.868 0.046 0.000 1.202 169 T HN 0.328 nan 8.240 nan 0.000 0.592 170 L N 3.008 124.315 121.223 0.139 0.000 2.315 170 L HA 0.535 4.872 4.340 -0.004 0.000 0.283 170 L C -0.150 176.890 176.870 0.283 0.000 1.089 170 L CA -0.271 54.659 54.840 0.151 0.000 0.833 170 L CB 0.508 42.606 42.059 0.065 0.000 1.170 170 L HN 0.059 nan 8.230 nan 0.000 0.442 171 K N 4.487 125.011 120.400 0.207 0.000 2.350 171 K HA 0.169 4.487 4.320 -0.004 0.000 0.279 171 K C -0.079 176.715 176.600 0.323 0.000 1.027 171 K CA -0.189 56.233 56.287 0.225 0.000 0.969 171 K CB 0.501 33.095 32.500 0.157 0.000 0.954 171 K HN 0.623 nan 8.250 nan 0.000 0.474 172 E N 0.831 121.196 120.200 0.274 0.000 2.409 172 E HA 0.034 4.382 4.350 -0.004 0.000 0.257 172 E C -0.130 176.612 176.600 0.237 0.000 1.150 172 E CA 0.222 56.750 56.400 0.213 0.000 0.942 172 E CB 0.948 30.664 29.700 0.027 0.000 0.979 172 E HN 0.394 nan 8.360 nan 0.000 0.447 173 T N 0.304 114.899 114.554 0.069 0.000 2.923 173 T HA 0.235 4.582 4.350 -0.004 0.000 0.311 173 T C -0.990 173.711 174.700 0.001 0.000 1.183 173 T CA -0.639 61.579 62.100 0.197 0.000 1.020 173 T CB 0.623 69.637 68.868 0.243 0.000 1.165 173 T HN 0.564 nan 8.240 nan 0.000 0.482 174 W N 1.887 123.301 121.300 0.190 0.000 3.008 174 W HA 0.309 4.966 4.660 -0.006 0.000 0.355 174 W C -0.005 176.603 176.519 0.148 0.000 1.095 174 W CA -0.219 57.227 57.345 0.169 0.000 1.738 174 W CB 0.728 30.204 29.460 0.028 0.000 1.091 174 W HN 0.584 nan 8.180 nan 0.000 0.574 175 D N 0.645 121.211 120.400 0.278 0.000 2.861 175 D HA 0.210 4.847 4.640 -0.004 0.000 0.216 175 D C -0.718 175.684 176.300 0.171 0.000 1.323 175 D CA -0.069 54.046 54.000 0.192 0.000 0.917 175 D CB 1.336 42.246 40.800 0.183 0.000 1.582 175 D HN 0.002 nan 8.370 nan 0.000 0.576 176 R N 2.289 122.856 120.500 0.112 0.000 2.734 176 R HA 0.605 4.943 4.340 -0.004 0.000 0.271 176 R C -0.936 175.359 176.300 -0.008 0.000 1.021 176 R CA -0.898 55.255 56.100 0.089 0.000 0.893 176 R CB 0.719 31.094 30.300 0.126 0.000 1.244 176 R HN 0.222 nan 8.270 nan 0.000 0.464 177 I N 1.839 122.355 120.570 -0.089 0.000 2.441 177 I HA 0.203 4.370 4.170 -0.004 0.000 0.287 177 I C -0.499 175.565 176.117 -0.087 0.000 1.049 177 I CA -0.813 60.369 61.300 -0.197 0.000 1.381 177 I CB 1.221 38.944 38.000 -0.461 0.000 1.409 177 I HN 0.387 nan 8.210 nan 0.000 0.523 178 L N 6.411 127.593 121.223 -0.068 0.000 2.333 178 L HA 0.599 4.936 4.340 -0.004 0.000 0.280 178 L C -0.469 176.483 176.870 0.137 0.000 1.004 178 L CA 0.249 55.114 54.840 0.042 0.000 0.820 178 L CB 1.683 43.753 42.059 0.018 0.000 1.247 178 L HN 0.603 nan 8.230 nan 0.000 0.416 179 S N 3.018 118.795 115.700 0.129 0.000 2.566 179 S HA 0.811 5.279 4.470 -0.004 0.000 0.273 179 S C -0.930 173.697 174.600 0.045 0.000 1.157 179 S CA -0.049 58.208 58.200 0.095 0.000 0.938 179 S CB 1.388 64.641 63.200 0.087 0.000 1.087 179 S HN 0.944 nan 8.310 nan 0.000 0.474 180 T N 1.884 116.410 114.554 -0.047 0.000 2.762 180 T HA 0.557 4.905 4.350 -0.004 0.000 0.301 180 T C -2.332 172.306 174.700 -0.104 0.000 1.299 180 T CA -0.562 61.496 62.100 -0.069 0.000 1.005 180 T CB 1.646 70.482 68.868 -0.054 0.000 1.377 180 T HN 0.548 nan 8.240 nan 0.000 0.504 181 D N 1.788 122.144 120.400 -0.073 0.000 2.381 181 D HA 0.468 5.106 4.640 -0.004 0.000 0.235 181 D C -0.456 175.821 176.300 -0.038 0.000 1.068 181 D CA -0.117 53.847 54.000 -0.060 0.000 0.832 181 D CB 1.802 42.576 40.800 -0.043 0.000 1.101 181 D HN 0.335 nan 8.370 nan 0.000 0.515 182 V N 2.559 122.452 119.914 -0.036 0.000 2.432 182 V HA 0.138 4.256 4.120 -0.004 0.000 0.271 182 V C 0.095 176.214 176.094 0.042 0.000 1.046 182 V CA -0.268 62.049 62.300 0.027 0.000 0.945 182 V CB 1.212 33.057 31.823 0.037 0.000 0.992 182 V HN 0.398 nan 8.190 nan 0.000 0.471 183 D N 4.036 124.465 120.400 0.050 0.000 2.440 183 D HA 0.664 5.302 4.640 -0.004 0.000 0.239 183 D C -0.316 175.941 176.300 -0.071 0.000 1.084 183 D CA 0.024 54.026 54.000 0.003 0.000 0.843 183 D CB 1.342 42.138 40.800 -0.006 0.000 1.097 183 D HN 0.761 nan 8.370 nan 0.000 0.531 184 A N 2.768 125.520 122.820 -0.115 0.000 2.311 184 A HA 0.605 4.923 4.320 -0.004 0.000 0.306 184 A C -0.349 177.208 177.584 -0.045 0.000 1.189 184 A CA -0.619 51.214 52.037 -0.340 0.000 0.791 184 A CB 1.223 19.959 19.000 -0.440 0.000 1.172 184 A HN 0.417 nan 8.150 nan 0.000 0.481 185 T N 2.916 117.404 114.554 -0.111 0.000 2.779 185 T HA 0.568 4.915 4.350 -0.004 0.000 0.280 185 T C -0.874 173.879 174.700 0.088 0.000 0.987 185 T CA 0.014 62.055 62.100 -0.099 0.000 0.966 185 T CB 0.372 69.160 68.868 -0.134 0.000 0.933 185 T HN 0.711 nan 8.240 nan 0.000 0.442 186 W N 3.008 124.219 121.300 -0.149 0.000 2.393 186 W HA 0.685 5.343 4.660 -0.004 0.000 0.315 186 W C -0.308 176.072 176.519 -0.232 0.000 1.009 186 W CA -1.238 55.980 57.345 -0.213 0.000 1.313 186 W CB 0.413 29.702 29.460 -0.285 0.000 1.269 186 W HN 0.497 nan 8.180 nan 0.000 0.420 187 Q N 2.420 122.214 119.800 -0.010 0.000 2.394 187 Q HA 0.317 4.655 4.340 -0.004 0.000 0.248 187 Q C -1.054 174.948 176.000 0.002 0.000 0.992 187 Q CA 0.119 55.933 55.803 0.018 0.000 0.888 187 Q CB 1.089 29.859 28.738 0.054 0.000 1.257 187 Q HN 0.633 nan 8.270 nan 0.000 0.462 188 W N 2.649 124.071 121.300 0.202 0.000 2.578 188 W HA 0.366 5.023 4.660 -0.003 0.000 0.346 188 W C -0.222 176.409 176.519 0.187 0.000 1.075 188 W CA -0.741 56.779 57.345 0.291 0.000 1.233 188 W CB 0.894 30.711 29.460 0.596 0.000 1.358 188 W HN 0.470 nan 8.180 nan 0.000 0.574 189 K N 3.558 124.107 120.400 0.247 0.000 2.436 189 K HA -0.048 4.270 4.320 -0.004 0.000 0.275 189 K C 0.457 177.062 176.600 0.008 0.000 0.999 189 K CA -0.319 55.992 56.287 0.040 0.000 0.980 189 K CB 0.471 32.916 32.500 -0.092 0.000 0.919 189 K HN 0.653 nan 8.250 nan 0.000 0.484 190 N N 3.502 122.249 118.700 0.079 0.000 2.293 190 N HA -0.107 4.630 4.740 -0.004 0.000 0.253 190 N C -1.224 174.344 175.510 0.098 0.000 1.248 190 N CA 0.588 53.739 53.050 0.168 0.000 0.845 190 N CB 0.123 38.675 38.487 0.107 0.000 1.073 190 N HN 0.347 nan 8.380 nan 0.000 0.464 191 F N 0.851 120.845 119.950 0.074 0.000 2.450 191 F HA 0.157 4.681 4.527 -0.004 0.000 0.332 191 F C 1.895 177.727 175.800 0.054 0.000 1.093 191 F CA -0.835 57.207 58.000 0.071 0.000 1.003 191 F CB 1.687 40.733 39.000 0.076 0.000 1.151 191 F HN 0.556 nan 8.300 nan 0.000 0.474 192 S N 1.264 117.097 115.700 0.222 0.000 2.359 192 S HA 0.233 4.700 4.470 -0.004 0.000 0.224 192 S C 0.828 175.501 174.600 0.121 0.000 1.035 192 S CA 0.801 59.081 58.200 0.134 0.000 1.018 192 S CB -0.398 62.862 63.200 0.100 0.000 0.876 192 S HN 0.998 nan 8.310 nan 0.000 0.448 193 G N -0.758 108.125 108.800 0.138 0.000 2.428 193 G HA2 0.461 4.419 3.960 -0.004 0.000 0.304 193 G HA3 0.461 4.419 3.960 -0.004 0.000 0.304 193 G C -0.063 174.876 174.900 0.064 0.000 1.303 193 G CA -0.341 44.807 45.100 0.080 0.000 0.825 193 G HN 0.198 nan 8.290 nan 0.000 0.484 194 L N -0.290 120.944 121.223 0.019 0.000 2.197 194 L HA -0.207 4.130 4.340 -0.004 0.000 0.215 194 L C 2.872 179.750 176.870 0.014 0.000 1.095 194 L CA 1.904 56.742 54.840 -0.004 0.000 0.764 194 L CB -0.031 42.015 42.059 -0.021 0.000 0.897 194 L HN 0.696 nan 8.230 nan 0.000 0.436 195 Q N -0.904 118.914 119.800 0.030 0.000 2.137 195 Q HA -0.201 4.137 4.340 -0.004 0.000 0.198 195 Q C 2.017 178.047 176.000 0.050 0.000 0.960 195 Q CA 1.303 57.122 55.803 0.027 0.000 0.847 195 Q CB 0.080 28.830 28.738 0.020 0.000 0.915 195 Q HN 0.430 nan 8.270 nan 0.000 0.448 196 E N -0.398 119.872 120.200 0.117 0.000 2.047 196 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 196 E C 1.820 178.607 176.600 0.312 0.000 0.987 196 E CA 1.062 57.596 56.400 0.223 0.000 0.799 196 E CB 0.169 30.073 29.700 0.341 0.000 0.752 196 E HN 0.120 nan 8.360 nan 0.000 0.449 197 V N 1.102 121.156 119.914 0.233 0.000 2.219 197 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 197 V C 2.466 178.615 176.094 0.091 0.000 1.053 197 V CA 2.354 64.707 62.300 0.089 0.000 1.009 197 V CB -0.596 31.165 31.823 -0.103 0.000 0.636 197 V HN 0.290 nan 8.190 nan 0.000 0.445 198 R N 0.358 120.880 120.500 0.037 0.000 2.153 198 R HA -0.251 4.086 4.340 -0.004 0.000 0.252 198 R C 2.618 178.893 176.300 -0.041 0.000 1.158 198 R CA 1.944 58.047 56.100 0.005 0.000 0.975 198 R CB -0.569 29.727 30.300 -0.008 0.000 0.871 198 R HN 0.760 nan 8.270 nan 0.000 0.450 199 S N -0.126 115.527 115.700 -0.079 0.000 2.354 199 S HA -0.220 4.248 4.470 -0.004 0.000 0.219 199 S C 1.644 176.060 174.600 -0.307 0.000 1.035 199 S CA 1.674 59.737 58.200 -0.227 0.000 1.037 199 S CB -0.529 62.446 63.200 -0.374 0.000 0.956 199 S HN 0.515 nan 8.310 nan 0.000 0.428 200 H N 0.576 119.585 119.070 -0.102 0.000 2.546 200 H HA 0.252 4.805 4.556 -0.004 0.000 0.277 200 H C 1.970 176.991 175.328 -0.511 0.000 1.004 200 H CA 0.549 56.436 56.048 -0.269 0.000 1.231 200 H CB -0.471 29.131 29.762 -0.266 0.000 1.382 200 H HN 0.175 nan 8.280 nan 0.000 0.580 201 V N 1.494 121.235 119.914 -0.289 0.000 2.279 201 V HA -0.362 3.755 4.120 -0.004 0.000 0.258 201 V C -0.401 175.606 176.094 -0.145 0.000 1.078 201 V CA 2.655 64.864 62.300 -0.151 0.000 1.096 201 V CB -1.160 30.673 31.823 0.016 0.000 0.740 201 V HN 0.465 nan 8.190 nan 0.000 0.465 202 P HA -0.151 nan 4.420 nan 0.000 0.218 202 P C 1.502 178.808 177.300 0.009 0.000 1.146 202 P CA 1.454 64.549 63.100 -0.008 0.000 0.813 202 P CB -0.122 31.576 31.700 -0.004 0.000 0.778 203 K N -1.420 118.917 120.400 -0.104 0.000 2.002 203 K HA -0.133 4.184 4.320 -0.004 0.000 0.209 203 K C 1.907 178.645 176.600 0.229 0.000 1.048 203 K CA 1.288 57.592 56.287 0.028 0.000 0.930 203 K CB -0.954 31.535 32.500 -0.019 0.000 0.714 203 K HN 0.078 nan 8.250 nan 0.000 0.438 204 F N 2.653 122.729 119.950 0.209 0.000 2.041 204 F HA -0.309 4.216 4.527 -0.004 0.000 0.296 204 F C 2.186 178.224 175.800 0.397 0.000 1.147 204 F CA 1.579 59.744 58.000 0.275 0.000 1.214 204 F CB -1.381 37.630 39.000 0.018 0.000 0.947 204 F HN 0.104 nan 8.300 nan 0.000 0.511 205 D N -0.357 120.327 120.400 0.475 0.000 2.228 205 D HA -0.138 4.499 4.640 -0.004 0.000 0.203 205 D C 2.163 178.748 176.300 0.475 0.000 0.988 205 D CA 1.403 55.658 54.000 0.425 0.000 0.864 205 D CB -0.511 40.454 40.800 0.275 0.000 0.928 205 D HN 0.297 nan 8.370 nan 0.000 0.469 206 A N -0.245 122.795 122.820 0.366 0.000 1.898 206 A HA -0.073 4.244 4.320 -0.004 0.000 0.214 206 A C 2.320 180.042 177.584 0.231 0.000 1.183 206 A CA 1.601 53.794 52.037 0.260 0.000 0.622 206 A CB -0.621 18.486 19.000 0.179 0.000 0.824 206 A HN 0.200 nan 8.150 nan 0.000 0.444 207 T N -1.167 113.590 114.554 0.338 0.000 2.708 207 T HA -0.224 4.124 4.350 -0.004 0.000 0.266 207 T C 1.529 176.258 174.700 0.048 0.000 1.037 207 T CA 1.537 63.749 62.100 0.186 0.000 1.146 207 T CB -0.453 68.665 68.868 0.417 0.000 0.865 207 T HN 0.737 nan 8.240 nan 0.000 0.435 208 W N 2.442 123.915 121.300 0.290 0.000 2.318 208 W HA -0.167 4.490 4.660 -0.004 0.000 0.313 208 W C 2.568 179.145 176.519 0.096 0.000 1.221 208 W CA 1.343 58.898 57.345 0.351 0.000 1.266 208 W CB -0.735 29.018 29.460 0.488 0.000 1.150 208 W HN 0.258 nan 8.180 nan 0.000 0.496 209 A N -0.506 122.224 122.820 -0.150 0.000 1.933 209 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 209 A C 1.941 179.286 177.584 -0.398 0.000 1.175 209 A CA 2.325 54.082 52.037 -0.466 0.000 0.628 209 A CB -1.305 17.661 19.000 -0.057 0.000 0.814 209 A HN 0.335 nan 8.150 nan 0.000 0.444 210 T N 0.154 114.547 114.554 -0.268 0.000 2.737 210 T HA 0.013 4.361 4.350 -0.004 0.000 0.265 210 T C 2.275 176.762 174.700 -0.356 0.000 1.038 210 T CA 1.524 63.471 62.100 -0.254 0.000 1.144 210 T CB -0.464 68.287 68.868 -0.195 0.000 0.866 210 T HN 0.591 nan 8.240 nan 0.000 0.434 211 A N 1.508 124.002 122.820 -0.542 0.000 1.948 211 A HA -0.166 4.152 4.320 -0.004 0.000 0.220 211 A C 2.309 179.652 177.584 -0.401 0.000 1.177 211 A CA 1.763 53.422 52.037 -0.630 0.000 0.636 211 A CB -0.547 17.653 19.000 -1.333 0.000 0.815 211 A HN 0.375 nan 8.150 nan 0.000 0.449 212 R N -0.764 119.444 120.500 -0.487 0.000 2.062 212 R HA -0.126 4.211 4.340 -0.004 0.000 0.231 212 R C 2.375 178.533 176.300 -0.237 0.000 1.136 212 R CA 1.506 57.385 56.100 -0.368 0.000 0.948 212 R CB -0.316 29.628 30.300 -0.594 0.000 0.845 212 R HN 0.749 nan 8.270 nan 0.000 0.430 213 E N 0.031 120.077 120.200 -0.256 0.000 2.058 213 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 213 E C 1.904 178.437 176.600 -0.112 0.000 0.997 213 E CA 1.614 57.919 56.400 -0.158 0.000 0.801 213 E CB 0.047 29.656 29.700 -0.151 0.000 0.746 213 E HN 0.152 nan 8.360 nan 0.000 0.450 214 V N 0.867 120.701 119.914 -0.133 0.000 2.233 214 V HA -0.307 3.810 4.120 -0.004 0.000 0.247 214 V C 2.456 178.518 176.094 -0.053 0.000 1.050 214 V CA 2.346 64.589 62.300 -0.095 0.000 1.010 214 V CB -0.861 30.890 31.823 -0.119 0.000 0.637 214 V HN 0.429 nan 8.190 nan 0.000 0.444 215 T N 0.330 114.861 114.554 -0.038 0.000 2.570 215 T HA -0.245 4.102 4.350 -0.004 0.000 0.266 215 T C 1.823 176.541 174.700 0.030 0.000 1.071 215 T CA 1.982 64.096 62.100 0.023 0.000 1.172 215 T CB -0.457 68.453 68.868 0.069 0.000 0.864 215 T HN 0.125 nan 8.240 nan 0.000 0.421 216 L N 1.200 122.421 121.223 -0.003 0.000 1.963 216 L HA -0.135 4.203 4.340 -0.004 0.000 0.220 216 L C 2.478 179.396 176.870 0.079 0.000 1.076 216 L CA 1.928 56.784 54.840 0.026 0.000 0.772 216 L CB -1.140 40.909 42.059 -0.016 0.000 0.892 216 L HN 0.264 nan 8.230 nan 0.000 0.435 217 K N -1.407 119.008 120.400 0.026 0.000 2.044 217 K HA -0.197 4.121 4.320 -0.004 0.000 0.210 217 K C 1.908 178.523 176.600 0.024 0.000 1.049 217 K CA 2.182 58.480 56.287 0.019 0.000 0.927 217 K CB -0.192 32.301 32.500 -0.012 0.000 0.713 217 K HN 0.359 nan 8.250 nan 0.000 0.443 218 T N 0.536 115.102 114.554 0.020 0.000 2.708 218 T HA -0.164 4.184 4.350 -0.004 0.000 0.266 218 T C 1.427 176.139 174.700 0.020 0.000 1.037 218 T CA 1.480 63.581 62.100 0.003 0.000 1.146 218 T CB -0.445 68.412 68.868 -0.018 0.000 0.865 218 T HN 0.312 nan 8.240 nan 0.000 0.435 219 F N 2.298 122.209 119.950 -0.065 0.000 2.095 219 F HA -0.034 4.491 4.527 -0.004 0.000 0.298 219 F C 2.418 178.191 175.800 -0.045 0.000 1.104 219 F CA 1.118 59.082 58.000 -0.059 0.000 1.232 219 F CB -0.567 38.402 39.000 -0.052 0.000 0.987 219 F HN 0.143 nan 8.300 nan 0.000 0.475 220 A N -0.723 122.120 122.820 0.038 0.000 2.119 220 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 220 A C 1.987 179.509 177.584 -0.103 0.000 1.153 220 A CA 1.674 53.684 52.037 -0.045 0.000 0.692 220 A CB -0.526 18.512 19.000 0.064 0.000 0.799 220 A HN 0.600 nan 8.150 nan 0.000 0.458 221 E N -0.635 119.512 120.200 -0.088 0.000 2.207 221 E HA 0.021 4.369 4.350 -0.004 0.000 0.197 221 E C -0.042 176.506 176.600 -0.087 0.000 0.914 221 E CA -0.101 56.256 56.400 -0.071 0.000 0.914 221 E CB -0.008 29.669 29.700 -0.039 0.000 0.893 221 E HN 0.501 nan 8.360 nan 0.000 0.479 222 D N 2.024 122.367 120.400 -0.095 0.000 2.570 222 D HA -0.107 4.531 4.640 -0.004 0.000 0.243 222 D C -0.203 176.036 176.300 -0.101 0.000 1.171 222 D CA 0.231 54.180 54.000 -0.085 0.000 0.879 222 D CB 0.227 40.978 40.800 -0.082 0.000 1.143 222 D HN -0.071 nan 8.370 nan 0.000 0.511 223 N N 3.303 121.970 118.700 -0.056 0.000 2.421 223 N HA -0.055 4.683 4.740 -0.004 0.000 0.260 223 N C -0.897 174.590 175.510 -0.038 0.000 1.173 223 N CA -0.008 53.019 53.050 -0.039 0.000 0.960 223 N CB 0.318 38.809 38.487 0.008 0.000 1.273 223 N HN 0.264 nan 8.380 nan 0.000 0.497 224 S N 2.625 118.280 115.700 -0.075 0.000 2.515 224 S HA 0.212 4.680 4.470 -0.004 0.000 0.285 224 S C 1.236 175.808 174.600 -0.047 0.000 1.265 224 S CA -0.146 58.010 58.200 -0.073 0.000 1.079 224 S CB 0.491 63.624 63.200 -0.112 0.000 0.877 224 S HN 0.597 nan 8.310 nan 0.000 0.493 225 A N 4.284 127.067 122.820 -0.062 0.000 1.984 225 A HA 0.380 4.698 4.320 -0.004 0.000 0.214 225 A C 0.750 178.296 177.584 -0.063 0.000 1.173 225 A CA 0.723 52.691 52.037 -0.116 0.000 0.673 225 A CB -0.174 18.734 19.000 -0.153 0.000 0.830 225 A HN 1.252 nan 8.150 nan 0.000 0.453 226 S N -3.249 112.431 115.700 -0.033 0.000 2.578 226 S HA 0.377 4.845 4.470 -0.004 0.000 0.272 226 S C 0.411 174.973 174.600 -0.063 0.000 1.145 226 S CA -0.049 58.140 58.200 -0.017 0.000 0.835 226 S CB 1.053 64.276 63.200 0.038 0.000 1.104 226 S HN 0.229 nan 8.310 nan 0.000 0.458 227 V N 1.450 121.303 119.914 -0.102 0.000 2.332 227 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 227 V C 2.674 178.742 176.094 -0.043 0.000 1.055 227 V CA 2.382 64.644 62.300 -0.063 0.000 1.038 227 V CB -1.328 30.452 31.823 -0.072 0.000 0.651 227 V HN 0.884 nan 8.190 nan 0.000 0.450 228 Q N 0.578 120.354 119.800 -0.039 0.000 2.096 228 Q HA -0.213 4.125 4.340 -0.004 0.000 0.208 228 Q C 2.330 178.332 176.000 0.004 0.000 0.993 228 Q CA 2.367 58.165 55.803 -0.009 0.000 0.862 228 Q CB -0.788 27.946 28.738 -0.007 0.000 0.915 228 Q HN 0.678 nan 8.270 nan 0.000 0.416 229 A N -0.437 122.372 122.820 -0.018 0.000 1.929 229 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 229 A C 2.208 179.794 177.584 0.003 0.000 1.176 229 A CA 1.732 53.759 52.037 -0.017 0.000 0.628 229 A CB -0.714 18.257 19.000 -0.048 0.000 0.816 229 A HN 0.398 nan 8.150 nan 0.000 0.444 230 T N -0.178 114.359 114.554 -0.029 0.000 2.904 230 T HA -0.058 4.289 4.350 -0.004 0.000 0.267 230 T C 1.916 176.557 174.700 -0.098 0.000 1.059 230 T CA 1.510 63.581 62.100 -0.048 0.000 1.137 230 T CB -0.249 68.589 68.868 -0.050 0.000 0.879 230 T HN 0.406 nan 8.240 nan 0.000 0.467 231 M N -0.048 119.480 119.600 -0.121 0.000 2.059 231 M HA -0.060 4.418 4.480 -0.004 0.000 0.259 231 M C 2.152 178.321 176.300 -0.218 0.000 1.072 231 M CA 1.751 56.878 55.300 -0.289 0.000 1.117 231 M CB -0.501 32.002 32.600 -0.161 0.000 1.320 231 M HN 0.217 nan 8.290 nan 0.000 0.408 232 Y N 1.317 121.533 120.300 -0.140 0.000 2.139 232 Y HA -0.346 4.202 4.550 -0.003 0.000 0.282 232 Y C 2.148 177.999 175.900 -0.082 0.000 1.179 232 Y CA 1.897 59.950 58.100 -0.079 0.000 1.161 232 Y CB -0.114 38.317 38.460 -0.048 0.000 0.970 232 Y HN 0.118 nan 8.280 nan 0.000 0.511 233 K N -0.533 119.898 120.400 0.051 0.000 2.057 233 K HA -0.217 4.101 4.320 -0.004 0.000 0.207 233 K C 2.138 178.668 176.600 -0.116 0.000 1.049 233 K CA 1.933 58.217 56.287 -0.006 0.000 0.931 233 K CB -0.289 32.214 32.500 0.005 0.000 0.714 233 K HN 0.404 nan 8.250 nan 0.000 0.440 234 M N 0.583 120.076 119.600 -0.178 0.000 2.065 234 M HA -0.212 4.266 4.480 -0.004 0.000 0.259 234 M C 2.465 178.703 176.300 -0.103 0.000 1.071 234 M CA 1.873 57.063 55.300 -0.184 0.000 1.109 234 M CB -0.451 31.894 32.600 -0.425 0.000 1.313 234 M HN 0.237 nan 8.290 nan 0.000 0.408 235 A N -0.089 122.664 122.820 -0.112 0.000 1.903 235 A HA -0.260 4.058 4.320 -0.004 0.000 0.219 235 A C 1.930 179.407 177.584 -0.179 0.000 1.191 235 A CA 2.141 54.145 52.037 -0.055 0.000 0.638 235 A CB -0.960 17.967 19.000 -0.121 0.000 0.823 235 A HN 0.566 nan 8.150 nan 0.000 0.451 236 E N -0.553 119.472 120.200 -0.292 0.000 2.019 236 E HA -0.286 4.062 4.350 -0.004 0.000 0.208 236 E C 2.280 178.796 176.600 -0.140 0.000 1.030 236 E CA 1.798 58.057 56.400 -0.235 0.000 0.856 236 E CB -0.314 29.272 29.700 -0.190 0.000 0.781 236 E HN 0.764 nan 8.360 nan 0.000 0.471 237 Q N -0.182 119.550 119.800 -0.113 0.000 2.268 237 Q HA -0.213 4.124 4.340 -0.004 0.000 0.210 237 Q C 2.153 178.081 176.000 -0.120 0.000 0.988 237 Q CA 0.921 56.665 55.803 -0.097 0.000 0.883 237 Q CB -0.114 28.573 28.738 -0.085 0.000 0.911 237 Q HN 0.349 nan 8.270 nan 0.000 0.430 238 I N 0.490 120.977 120.570 -0.139 0.000 2.162 238 I HA -0.196 3.972 4.170 -0.004 0.000 0.238 238 I C 2.305 178.312 176.117 -0.183 0.000 1.076 238 I CA 1.091 62.275 61.300 -0.194 0.000 1.353 238 I CB -1.099 36.780 38.000 -0.202 0.000 1.063 238 I HN 0.202 nan 8.210 nan 0.000 0.408 239 L N 0.855 121.989 121.223 -0.148 0.000 2.081 239 L HA -0.226 4.112 4.340 -0.004 0.000 0.212 239 L C 2.741 179.548 176.870 -0.104 0.000 1.080 239 L CA 1.700 56.465 54.840 -0.126 0.000 0.754 239 L CB -0.782 41.211 42.059 -0.109 0.000 0.893 239 L HN 0.215 nan 8.230 nan 0.000 0.433 240 A N -0.253 122.510 122.820 -0.096 0.000 1.858 240 A HA -0.168 4.150 4.320 -0.004 0.000 0.216 240 A C 2.291 179.833 177.584 -0.069 0.000 1.190 240 A CA 1.299 53.294 52.037 -0.071 0.000 0.617 240 A CB -0.448 18.514 19.000 -0.062 0.000 0.827 240 A HN 0.287 nan 8.150 nan 0.000 0.443 241 R N -0.963 119.485 120.500 -0.087 0.000 2.357 241 R HA -0.033 4.305 4.340 -0.004 0.000 0.202 241 R C 0.094 176.350 176.300 -0.073 0.000 1.047 241 R CA 0.896 56.949 56.100 -0.078 0.000 1.034 241 R CB -0.181 30.060 30.300 -0.097 0.000 0.875 241 R HN 0.593 nan 8.270 nan 0.000 0.473 242 Q N -0.207 119.539 119.800 -0.090 0.000 2.526 242 Q HA 0.061 4.399 4.340 -0.004 0.000 0.238 242 Q C -0.236 175.722 176.000 -0.070 0.000 0.866 242 Q CA -0.182 55.576 55.803 -0.075 0.000 0.801 242 Q CB 1.544 30.203 28.738 -0.132 0.000 1.380 242 Q HN -0.197 nan 8.270 nan 0.000 0.446 243 Q N 2.821 122.604 119.800 -0.029 0.000 2.439 243 Q HA 0.025 4.362 4.340 -0.004 0.000 0.211 243 Q C 0.599 176.585 176.000 -0.024 0.000 0.978 243 Q CA 1.050 56.837 55.803 -0.026 0.000 0.897 243 Q CB 0.196 28.927 28.738 -0.011 0.000 0.956 243 Q HN 0.723 nan 8.270 nan 0.000 0.483 244 L N -0.062 121.162 121.223 0.002 0.000 2.395 244 L HA 0.066 4.404 4.340 -0.004 0.000 0.218 244 L C -0.010 176.867 176.870 0.011 0.000 1.130 244 L CA 0.527 55.401 54.840 0.058 0.000 0.826 244 L CB -0.266 41.978 42.059 0.307 0.000 0.941 244 L HN 0.168 nan 8.230 nan 0.000 0.451 245 I N 0.194 120.685 120.570 -0.131 0.000 2.322 245 I HA 0.047 4.215 4.170 -0.004 0.000 0.292 245 I C 1.586 177.654 176.117 -0.080 0.000 1.060 245 I CA 0.087 61.275 61.300 -0.186 0.000 1.309 245 I CB 0.459 38.295 38.000 -0.273 0.000 1.415 245 I HN 0.231 nan 8.210 nan 0.000 0.492 246 E N 3.450 123.631 120.200 -0.031 0.000 2.152 246 E HA -0.057 4.291 4.350 -0.004 0.000 0.192 246 E C 0.366 176.957 176.600 -0.014 0.000 0.983 246 E CA 0.954 57.348 56.400 -0.009 0.000 0.818 246 E CB 0.404 30.117 29.700 0.022 0.000 0.758 246 E HN 0.806 nan 8.360 nan 0.000 0.467 247 T N -3.102 111.443 114.554 -0.016 0.000 2.802 247 T HA 0.492 4.840 4.350 -0.004 0.000 0.311 247 T C -0.956 173.743 174.700 -0.001 0.000 1.405 247 T CA -0.932 61.163 62.100 -0.009 0.000 1.016 247 T CB 2.077 70.949 68.868 0.007 0.000 1.352 247 T HN -0.175 nan 8.240 nan 0.000 0.498 248 V N 1.177 121.095 119.914 0.006 0.000 2.638 248 V HA 0.707 4.824 4.120 -0.004 0.000 0.306 248 V C -0.599 175.516 176.094 0.035 0.000 1.052 248 V CA -0.669 61.647 62.300 0.026 0.000 0.885 248 V CB 1.672 33.510 31.823 0.025 0.000 0.999 248 V HN 1.088 nan 8.190 nan 0.000 0.424 249 E N 3.182 123.378 120.200 -0.007 0.000 2.210 249 E HA 0.576 4.924 4.350 -0.004 0.000 0.266 249 E C -2.100 174.442 176.600 -0.096 0.000 0.883 249 E CA -0.545 55.855 56.400 0.001 0.000 0.761 249 E CB 1.790 31.483 29.700 -0.012 0.000 1.156 249 E HN 0.609 nan 8.360 nan 0.000 0.412 250 Y N 1.676 121.994 120.300 0.031 0.000 2.409 250 Y HA 0.395 4.943 4.550 -0.004 0.000 0.343 250 Y C -0.317 175.594 175.900 0.018 0.000 0.973 250 Y CA -0.491 57.626 58.100 0.030 0.000 1.064 250 Y CB 2.496 40.969 38.460 0.022 0.000 1.207 250 Y HN 0.388 nan 8.280 nan 0.000 0.452 251 S N 5.002 120.791 115.700 0.149 0.000 2.659 251 S HA 0.672 5.140 4.470 -0.004 0.000 0.312 251 S C -1.617 173.037 174.600 0.090 0.000 1.114 251 S CA -0.577 57.675 58.200 0.086 0.000 1.063 251 S CB 0.148 63.365 63.200 0.029 0.000 0.996 251 S HN 0.588 nan 8.310 nan 0.000 0.478 252 L N 6.929 128.193 121.223 0.069 0.000 2.415 252 L HA 0.464 4.802 4.340 -0.004 0.000 0.268 252 L C -2.445 174.423 176.870 -0.004 0.000 0.984 252 L CA -1.934 52.929 54.840 0.040 0.000 0.853 252 L CB 2.279 44.367 42.059 0.049 0.000 1.215 252 L HN 0.464 nan 8.230 nan 0.000 0.419 253 P HA 0.052 nan 4.420 nan 0.000 0.276 253 P C -0.753 176.492 177.300 -0.091 0.000 1.253 253 P CA -0.311 62.752 63.100 -0.060 0.000 0.766 253 P CB 0.950 32.611 31.700 -0.066 0.000 0.845 254 N N 3.850 122.476 118.700 -0.124 0.000 2.439 254 N HA 0.061 4.799 4.740 -0.004 0.000 0.243 254 N C -0.485 174.773 175.510 -0.420 0.000 1.088 254 N CA -0.166 52.789 53.050 -0.158 0.000 0.940 254 N CB 0.102 38.551 38.487 -0.064 0.000 1.180 254 N HN 0.140 nan 8.380 nan 0.000 0.505 255 K N 3.765 124.005 120.400 -0.267 0.000 2.284 255 K HA 0.148 4.466 4.320 -0.004 0.000 0.287 255 K C -0.337 176.130 176.600 -0.222 0.000 1.081 255 K CA -0.560 55.544 56.287 -0.305 0.000 0.910 255 K CB 0.377 32.818 32.500 -0.098 0.000 1.088 255 K HN 0.543 nan 8.250 nan 0.000 0.478 256 H N 2.222 121.249 119.070 -0.072 0.000 2.652 256 H HA 0.078 4.632 4.556 -0.003 0.000 0.349 256 H C -0.608 174.591 175.328 -0.215 0.000 1.099 256 H CA 0.033 56.044 56.048 -0.061 0.000 1.417 256 H CB 0.303 30.005 29.762 -0.100 0.000 1.457 256 H HN 0.433 nan 8.280 nan 0.000 0.568 257 Y N 2.307 122.645 120.300 0.064 0.000 2.447 257 Y HA 0.156 4.703 4.550 -0.004 0.000 0.325 257 Y C -0.400 175.728 175.900 0.379 0.000 0.976 257 Y CA -0.701 57.440 58.100 0.067 0.000 1.280 257 Y CB 0.324 38.736 38.460 -0.079 0.000 1.104 257 Y HN 0.387 nan 8.280 nan 0.000 0.486 258 F N 1.541 121.691 119.950 0.332 0.000 2.410 258 F HA 0.241 4.767 4.527 -0.003 0.000 0.334 258 F C 0.928 176.986 175.800 0.430 0.000 1.134 258 F CA -1.326 56.867 58.000 0.323 0.000 1.227 258 F CB 0.630 39.738 39.000 0.180 0.000 1.194 258 F HN 0.403 nan 8.300 nan 0.000 0.571 259 E N 1.647 122.120 120.200 0.455 0.000 2.319 259 E HA 0.403 4.751 4.350 -0.004 0.000 0.268 259 E C -0.819 175.823 176.600 0.071 0.000 1.050 259 E CA -0.418 56.038 56.400 0.095 0.000 0.878 259 E CB 1.333 31.066 29.700 0.054 0.000 1.066 259 E HN 0.345 nan 8.360 nan 0.000 0.406 260 I N 2.197 122.745 120.570 -0.037 0.000 2.382 260 I HA 0.093 4.261 4.170 -0.004 0.000 0.285 260 I C -0.292 175.851 176.117 0.044 0.000 1.007 260 I CA -0.716 60.614 61.300 0.049 0.000 1.142 260 I CB 1.198 39.236 38.000 0.064 0.000 1.289 260 I HN 0.349 nan 8.210 nan 0.000 0.453 261 D N 7.261 127.723 120.400 0.104 0.000 2.358 261 D HA 0.163 4.801 4.640 -0.004 0.000 0.258 261 D C 0.187 176.615 176.300 0.214 0.000 1.223 261 D CA 0.417 54.492 54.000 0.126 0.000 0.886 261 D CB 1.104 41.996 40.800 0.152 0.000 1.120 261 D HN 0.480 nan 8.370 nan 0.000 0.482 262 L N 3.051 124.293 121.223 0.032 0.000 3.122 262 L HA 0.028 4.365 4.340 -0.004 0.000 0.274 262 L C 2.091 178.734 176.870 -0.378 0.000 1.222 262 L CA -0.133 54.568 54.840 -0.232 0.000 1.028 262 L CB 0.221 42.155 42.059 -0.208 0.000 1.386 262 L HN 0.351 nan 8.230 nan 0.000 0.578 263 S N 0.451 116.080 115.700 -0.119 0.000 2.399 263 S HA -0.203 4.265 4.470 -0.004 0.000 0.231 263 S C 1.805 176.352 174.600 -0.089 0.000 1.022 263 S CA 0.847 59.000 58.200 -0.079 0.000 0.983 263 S CB -0.547 62.663 63.200 0.017 0.000 0.803 263 S HN 0.699 nan 8.310 nan 0.000 0.480 264 W N 1.879 123.207 121.300 0.047 0.000 2.424 264 W HA 0.038 4.695 4.660 -0.005 0.000 0.264 264 W C 0.664 177.231 176.519 0.081 0.000 1.229 264 W CA 0.687 58.062 57.345 0.050 0.000 1.208 264 W CB -1.149 28.341 29.460 0.050 0.000 1.127 264 W HN 0.514 nan 8.180 nan 0.000 0.588 265 H N 1.854 120.381 119.070 -0.905 0.000 2.673 265 H HA 0.234 4.788 4.556 -0.004 0.000 0.293 265 H C 0.725 175.813 175.328 -0.401 0.000 1.065 265 H CA -0.665 54.913 56.048 -0.784 0.000 1.236 265 H CB 0.223 29.194 29.762 -1.318 0.000 1.389 265 H HN -0.027 nan 8.280 nan 0.000 0.481 266 K N 3.598 123.709 120.400 -0.483 0.000 3.020 266 K HA -0.233 4.084 4.320 -0.004 0.000 0.266 266 K C 0.833 177.321 176.600 -0.186 0.000 1.067 266 K CA 0.758 56.848 56.287 -0.328 0.000 0.780 266 K CB -1.769 30.495 32.500 -0.392 0.000 1.220 266 K HN 1.113 nan 8.250 nan 0.000 0.483 267 G N 0.374 109.079 108.800 -0.159 0.000 2.283 267 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.280 267 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.280 267 G C 0.104 174.944 174.900 -0.100 0.000 1.029 267 G CA 0.225 45.264 45.100 -0.102 0.000 0.840 267 G HN 0.214 nan 8.290 nan 0.000 0.505 268 L N -0.107 121.036 121.223 -0.132 0.000 2.525 268 L HA 0.229 4.567 4.340 -0.004 0.000 0.278 268 L C 1.064 177.882 176.870 -0.086 0.000 1.218 268 L CA 0.957 55.736 54.840 -0.101 0.000 0.878 268 L CB 0.712 42.702 42.059 -0.115 0.000 1.127 268 L HN 0.425 nan 8.230 nan 0.000 0.492 269 Q N 3.131 122.896 119.800 -0.060 0.000 2.465 269 Q HA 0.193 4.531 4.340 -0.004 0.000 0.237 269 Q C -0.039 175.933 176.000 -0.048 0.000 1.051 269 Q CA -0.009 55.767 55.803 -0.044 0.000 0.874 269 Q CB 0.409 29.130 28.738 -0.029 0.000 1.207 269 Q HN 0.456 nan 8.270 nan 0.000 0.508 270 N N 1.268 119.934 118.700 -0.058 0.000 2.282 270 N HA 0.028 4.766 4.740 -0.004 0.000 0.240 270 N C -0.881 174.567 175.510 -0.103 0.000 1.182 270 N CA 0.015 53.014 53.050 -0.085 0.000 0.874 270 N CB 0.870 39.297 38.487 -0.099 0.000 1.126 270 N HN 0.545 nan 8.380 nan 0.000 0.516 271 T N -4.712 109.811 114.554 -0.051 0.000 2.927 271 T HA 0.765 5.112 4.350 -0.004 0.000 0.286 271 T C 1.019 175.727 174.700 0.014 0.000 1.040 271 T CA -0.163 61.922 62.100 -0.026 0.000 1.010 271 T CB 1.343 70.216 68.868 0.009 0.000 1.177 271 T HN 0.166 nan 8.240 nan 0.000 0.546 272 G N 1.214 110.048 108.800 0.057 0.000 2.627 272 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.312 272 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.312 272 G C 0.754 175.705 174.900 0.085 0.000 1.299 272 G CA 0.902 46.053 45.100 0.084 0.000 0.989 272 G HN 1.026 nan 8.290 nan 0.000 0.547 273 K N 0.822 121.262 120.400 0.067 0.000 2.360 273 K HA -0.064 4.254 4.320 -0.004 0.000 0.201 273 K C 1.709 178.339 176.600 0.050 0.000 1.046 273 K CA 1.699 58.024 56.287 0.062 0.000 0.940 273 K CB -0.250 32.274 32.500 0.041 0.000 0.748 273 K HN 0.489 nan 8.250 nan 0.000 0.465 274 N N -0.262 118.457 118.700 0.031 0.000 2.251 274 N HA 0.124 4.862 4.740 -0.004 0.000 0.217 274 N C -0.965 174.540 175.510 -0.008 0.000 1.124 274 N CA -0.147 52.911 53.050 0.013 0.000 0.843 274 N CB 1.264 39.748 38.487 -0.004 0.000 1.024 274 N HN 0.044 nan 8.380 nan 0.000 0.501 275 A N 0.580 123.400 122.820 -0.000 0.000 2.396 275 A HA 0.221 4.538 4.320 -0.004 0.000 0.279 275 A C 0.640 178.205 177.584 -0.031 0.000 1.165 275 A CA -0.085 51.884 52.037 -0.113 0.000 0.824 275 A CB 0.373 19.289 19.000 -0.140 0.000 1.100 275 A HN 0.316 nan 8.150 nan 0.000 0.516 276 E N 1.644 121.784 120.200 -0.100 0.000 2.520 276 E HA 0.119 4.467 4.350 -0.004 0.000 0.201 276 E C -0.457 176.193 176.600 0.082 0.000 0.894 276 E CA 0.139 56.574 56.400 0.057 0.000 1.161 276 E CB 0.525 30.247 29.700 0.037 0.000 1.137 276 E HN 0.489 nan 8.360 nan 0.000 0.510 277 V N 2.559 122.427 119.914 -0.076 0.000 2.432 277 V HA 0.295 4.412 4.120 -0.004 0.000 0.275 277 V C -0.711 175.299 176.094 -0.140 0.000 1.043 277 V CA -0.040 62.262 62.300 0.003 0.000 0.925 277 V CB 0.332 32.158 31.823 0.004 0.000 0.985 277 V HN 0.054 nan 8.190 nan 0.000 0.466 278 F N 1.937 121.969 119.950 0.137 0.000 2.611 278 F HA 0.790 5.314 4.527 -0.004 0.000 0.324 278 F C 0.309 176.207 175.800 0.162 0.000 1.061 278 F CA -0.851 57.258 58.000 0.183 0.000 0.954 278 F CB 1.928 41.080 39.000 0.254 0.000 1.301 278 F HN 0.463 nan 8.300 nan 0.000 0.482 279 A N 2.747 125.789 122.820 0.371 0.000 2.267 279 A HA 0.717 5.035 4.320 -0.004 0.000 0.315 279 A C -2.808 174.787 177.584 0.019 0.000 1.297 279 A CA -1.755 50.389 52.037 0.179 0.000 0.865 279 A CB 0.081 19.179 19.000 0.164 0.000 1.165 279 A HN 0.326 nan 8.150 nan 0.000 0.513 280 P HA 0.200 nan 4.420 nan 0.000 0.271 280 P C -0.774 176.270 177.300 -0.426 0.000 1.216 280 P CA 0.061 62.815 63.100 -0.577 0.000 0.776 280 P CB 0.637 32.045 31.700 -0.487 0.000 0.881 281 Q N 1.420 120.897 119.800 -0.538 0.000 2.348 281 Q HA 0.236 4.573 4.340 -0.004 0.000 0.265 281 Q C 0.697 176.512 176.000 -0.310 0.000 0.998 281 Q CA -0.232 55.324 55.803 -0.413 0.000 0.831 281 Q CB 1.639 30.023 28.738 -0.591 0.000 1.251 281 Q HN 0.364 nan 8.270 nan 0.000 0.456 282 S N 2.001 117.578 115.700 -0.205 0.000 2.402 282 S HA -0.121 4.346 4.470 -0.004 0.000 0.229 282 S C 0.270 174.792 174.600 -0.129 0.000 1.021 282 S CA 1.514 59.624 58.200 -0.150 0.000 0.974 282 S CB 0.053 63.193 63.200 -0.100 0.000 0.800 282 S HN 0.801 nan 8.310 nan 0.000 0.484 283 D N -1.119 119.213 120.400 -0.113 0.000 2.683 283 D HA 0.429 5.066 4.640 -0.004 0.000 0.246 283 D C -2.996 173.287 176.300 -0.028 0.000 1.238 283 D CA -1.403 52.557 54.000 -0.067 0.000 0.759 283 D CB 0.374 41.148 40.800 -0.042 0.000 1.349 283 D HN -0.081 nan 8.370 nan 0.000 0.426 284 P HA 0.356 nan 4.420 nan 0.000 0.307 284 P C -0.982 176.332 177.300 0.022 0.000 1.306 284 P CA -0.581 62.533 63.100 0.025 0.000 0.742 284 P CB 0.314 32.050 31.700 0.059 0.000 1.349 285 N N -2.692 116.015 118.700 0.012 0.000 2.405 285 N HA 0.273 5.010 4.740 -0.004 0.000 0.274 285 N C -0.488 175.030 175.510 0.015 0.000 1.170 285 N CA -0.684 52.318 53.050 -0.081 0.000 0.848 285 N CB 1.411 39.772 38.487 -0.210 0.000 1.629 285 N HN 0.467 nan 8.380 nan 0.000 0.481 286 G N 0.218 109.055 108.800 0.062 0.000 2.483 286 G HA2 0.429 4.387 3.960 -0.004 0.000 0.248 286 G HA3 0.429 4.387 3.960 -0.004 0.000 0.248 286 G C -0.771 174.116 174.900 -0.022 0.000 1.248 286 G CA -0.289 44.850 45.100 0.066 0.000 0.838 286 G HN 0.502 nan 8.290 nan 0.000 0.566 287 L N 2.156 123.372 121.223 -0.013 0.000 2.406 287 L HA 0.721 5.059 4.340 -0.004 0.000 0.272 287 L C -1.205 175.660 176.870 -0.009 0.000 0.980 287 L CA -0.852 53.978 54.840 -0.017 0.000 0.831 287 L CB 1.794 43.844 42.059 -0.014 0.000 1.253 287 L HN 0.353 nan 8.230 nan 0.000 0.406 288 I N 5.259 125.827 120.570 -0.004 0.000 2.439 288 I HA 0.486 4.654 4.170 -0.004 0.000 0.285 288 I C -0.621 175.515 176.117 0.033 0.000 1.021 288 I CA -0.121 61.182 61.300 0.005 0.000 1.091 288 I CB 1.621 39.615 38.000 -0.010 0.000 1.242 288 I HN 0.593 nan 8.210 nan 0.000 0.439 289 K N 5.212 125.635 120.400 0.039 0.000 2.400 289 K HA 0.989 5.307 4.320 -0.004 0.000 0.246 289 K C -1.042 175.599 176.600 0.070 0.000 0.995 289 K CA -0.913 55.411 56.287 0.062 0.000 0.840 289 K CB 2.483 35.010 32.500 0.045 0.000 1.293 289 K HN 0.639 nan 8.250 nan 0.000 0.445 290 C N -1.268 118.088 119.300 0.094 0.000 3.274 290 C HA 0.423 4.881 4.460 -0.004 0.000 0.415 290 C C -1.195 173.857 174.990 0.103 0.000 1.009 290 C CA -0.572 58.503 59.018 0.094 0.000 1.163 290 C CB 0.871 28.676 27.740 0.108 0.000 1.549 290 C HN 0.838 nan 8.230 nan 0.000 0.599 291 T N 3.021 117.621 114.554 0.077 0.000 2.795 291 T HA 0.612 4.960 4.350 -0.004 0.000 0.282 291 T C -0.295 174.441 174.700 0.060 0.000 0.980 291 T CA -0.421 61.716 62.100 0.062 0.000 1.012 291 T CB 1.538 70.430 68.868 0.040 0.000 0.936 291 T HN 0.889 nan 8.240 nan 0.000 0.457 292 V N 3.377 123.312 119.914 0.036 0.000 2.326 292 V HA 0.620 4.738 4.120 -0.004 0.000 0.281 292 V C 0.754 176.838 176.094 -0.017 0.000 1.015 292 V CA -0.479 61.820 62.300 -0.002 0.000 0.823 292 V CB 1.184 32.939 31.823 -0.113 0.000 1.009 292 V HN 1.074 nan 8.190 nan 0.000 0.436 293 G N 4.817 113.619 108.800 0.003 0.000 2.568 293 G HA2 0.639 4.597 3.960 -0.004 0.000 0.293 293 G HA3 0.639 4.597 3.960 -0.004 0.000 0.293 293 G C -0.399 174.497 174.900 -0.007 0.000 1.347 293 G CA -0.843 44.255 45.100 -0.003 0.000 1.039 293 G HN 0.610 nan 8.290 nan 0.000 0.523 294 R N -0.622 119.875 120.500 -0.005 0.000 2.643 294 R HA 0.555 4.892 4.340 -0.004 0.000 0.272 294 R C 0.210 176.516 176.300 0.010 0.000 0.995 294 R CA -0.486 55.612 56.100 -0.004 0.000 1.032 294 R CB 1.420 31.712 30.300 -0.012 0.000 1.126 294 R HN 0.456 nan 8.270 nan 0.000 0.505 295 S N 0.000 115.708 115.700 0.014 0.000 2.498 295 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 295 S CA 0.000 58.211 58.200 0.018 0.000 1.107 295 S CB 0.000 63.214 63.200 0.023 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517