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 1xy3_1_E 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 0.000 177.555 177.584 -0.048 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 3.617 123.493 119.914 -0.064 0.000 2.387 3 V HA 0.127 4.247 4.120 -0.000 0.000 0.260 3 V C 1.200 177.240 176.094 -0.091 0.000 1.054 3 V CA 0.254 62.483 62.300 -0.118 0.000 0.967 3 V CB 0.439 32.158 31.823 -0.172 0.000 1.036 3 V HN 0.924 nan 8.190 nan 0.000 0.481 4 K N 3.588 123.936 120.400 -0.087 0.000 2.116 4 K HA 0.309 4.629 4.320 -0.000 0.000 0.203 4 K C 0.660 177.221 176.600 -0.066 0.000 1.052 4 K CA 1.157 57.407 56.287 -0.062 0.000 0.952 4 K CB 0.344 32.813 32.500 -0.051 0.000 0.729 4 K HN 0.697 nan 8.250 nan 0.000 0.446 5 A N 0.455 123.217 122.820 -0.098 0.000 2.594 5 A HA 0.738 5.058 4.320 -0.000 0.000 0.295 5 A C -1.796 175.700 177.584 -0.146 0.000 1.071 5 A CA -0.521 51.463 52.037 -0.089 0.000 0.685 5 A CB 2.000 20.962 19.000 -0.064 0.000 1.285 5 A HN 0.099 nan 8.150 nan 0.000 0.405 6 A N 1.234 123.994 122.820 -0.100 0.000 2.512 6 A HA 0.798 5.117 4.320 -0.000 0.000 0.294 6 A C -0.744 176.875 177.584 0.058 0.000 1.054 6 A CA -0.474 51.503 52.037 -0.100 0.000 0.756 6 A CB 1.196 20.032 19.000 -0.273 0.000 1.293 6 A HN 0.908 nan 8.150 nan 0.000 0.395 7 R N 0.291 120.859 120.500 0.113 0.000 2.808 7 R HA 0.825 5.165 4.340 -0.000 0.000 0.272 7 R C -1.549 174.904 176.300 0.255 0.000 0.995 7 R CA -0.706 55.483 56.100 0.149 0.000 0.917 7 R CB 2.302 32.626 30.300 0.040 0.000 1.217 7 R HN 1.130 nan 8.270 nan 0.000 0.471 8 Y N -1.749 118.552 120.300 0.002 0.000 2.573 8 Y HA 0.723 5.273 4.550 -0.000 0.000 0.328 8 Y C -0.836 175.019 175.900 -0.076 0.000 1.170 8 Y CA -0.547 57.541 58.100 -0.019 0.000 1.078 8 Y CB 1.130 39.588 38.460 -0.004 0.000 1.341 8 Y HN 0.840 nan 8.280 nan 0.000 0.459 9 G N 2.167 110.727 108.800 -0.399 0.000 2.335 9 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 9 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 9 G C -2.221 172.549 174.900 -0.215 0.000 1.261 9 G CA -1.269 43.529 45.100 -0.502 0.000 0.871 9 G HN 0.578 nan 8.290 nan 0.000 0.491 10 K N 0.462 120.740 120.400 -0.203 0.000 2.185 10 K HA 0.628 4.948 4.320 -0.000 0.000 0.269 10 K C -1.344 175.200 176.600 -0.094 0.000 0.987 10 K CA -0.580 55.639 56.287 -0.114 0.000 0.865 10 K CB 1.569 34.007 32.500 -0.105 0.000 1.090 10 K HN 0.534 nan 8.250 nan 0.000 0.450 11 D N 2.135 122.501 120.400 -0.055 0.000 2.457 11 D HA 0.394 5.034 4.640 -0.000 0.000 0.240 11 D C -0.739 175.552 176.300 -0.015 0.000 1.041 11 D CA 0.041 54.017 54.000 -0.038 0.000 0.861 11 D CB 0.715 41.496 40.800 -0.031 0.000 1.394 11 D HN 0.631 nan 8.370 nan 0.000 0.473 12 N N 1.480 120.179 118.700 -0.001 0.000 2.816 12 N HA -0.114 4.626 4.740 -0.000 0.000 0.247 12 N C -0.943 174.589 175.510 0.036 0.000 1.100 12 N CA 0.360 53.425 53.050 0.024 0.000 0.687 12 N CB -1.145 37.356 38.487 0.024 0.000 1.003 12 N HN 0.179 nan 8.380 nan 0.000 0.554 13 V N 1.601 121.529 119.914 0.024 0.000 2.372 13 V HA 0.175 4.295 4.120 -0.000 0.000 0.261 13 V C 1.154 177.308 176.094 0.099 0.000 1.055 13 V CA -0.235 62.084 62.300 0.030 0.000 0.930 13 V CB 0.775 32.553 31.823 -0.075 0.000 1.031 13 V HN 0.066 nan 8.190 nan 0.000 0.479 14 R N 3.594 124.186 120.500 0.153 0.000 2.340 14 R HA 0.626 4.966 4.340 -0.000 0.000 0.300 14 R C -0.943 175.516 176.300 0.265 0.000 1.069 14 R CA -0.352 55.861 56.100 0.187 0.000 0.984 14 R CB 1.362 31.751 30.300 0.147 0.000 1.003 14 R HN 0.529 nan 8.270 nan 0.000 0.459 15 V N 3.488 123.555 119.914 0.255 0.000 2.709 15 V HA 0.325 4.445 4.120 -0.000 0.000 0.308 15 V C -1.297 174.950 176.094 0.255 0.000 1.062 15 V CA -1.035 61.432 62.300 0.279 0.000 0.901 15 V CB 1.733 33.700 31.823 0.240 0.000 1.003 15 V HN 0.687 nan 8.190 nan 0.000 0.425 16 Y N 3.397 123.744 120.300 0.080 0.000 2.406 16 Y HA 0.707 5.257 4.550 -0.000 0.000 0.340 16 Y C -0.631 175.275 175.900 0.010 0.000 0.975 16 Y CA -0.751 57.374 58.100 0.043 0.000 1.056 16 Y CB 1.730 40.191 38.460 0.002 0.000 1.210 16 Y HN 0.615 nan 8.280 nan 0.000 0.448 17 K N 5.625 125.756 120.400 -0.448 0.000 2.427 17 K HA 0.655 4.975 4.320 -0.000 0.000 0.252 17 K C -2.076 174.249 176.600 -0.458 0.000 0.931 17 K CA -0.931 55.174 56.287 -0.304 0.000 0.793 17 K CB 2.432 34.840 32.500 -0.153 0.000 1.211 17 K HN 0.591 nan 8.250 nan 0.000 0.426 18 V N 4.121 123.878 119.914 -0.262 0.000 2.555 18 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 18 V C -1.003 175.108 176.094 0.028 0.000 1.038 18 V CA -0.532 61.664 62.300 -0.173 0.000 0.887 18 V CB 1.571 33.358 31.823 -0.060 0.000 0.991 18 V HN 0.810 nan 8.190 nan 0.000 0.434 19 H N 5.827 124.895 119.070 -0.002 0.000 2.481 19 H HA 0.514 5.070 4.556 -0.000 0.000 0.333 19 H C -0.989 174.365 175.328 0.042 0.000 1.066 19 H CA -0.777 55.299 56.048 0.047 0.000 1.209 19 H CB 1.560 31.392 29.762 0.117 0.000 1.445 19 H HN 0.610 nan 8.280 nan 0.000 0.488 20 K N 3.883 123.927 120.400 -0.594 0.000 2.339 20 K HA 0.085 4.405 4.320 -0.000 0.000 0.264 20 K C -0.852 175.465 176.600 -0.472 0.000 0.986 20 K CA -0.783 55.276 56.287 -0.379 0.000 0.866 20 K CB 1.325 33.720 32.500 -0.175 0.000 1.103 20 K HN 0.472 nan 8.250 nan 0.000 0.441 21 D N 3.626 123.878 120.400 -0.246 0.000 2.441 21 D HA 0.063 4.703 4.640 -0.000 0.000 0.221 21 D C 1.215 177.490 176.300 -0.042 0.000 1.156 21 D CA 0.107 54.057 54.000 -0.084 0.000 0.896 21 D CB 0.986 41.824 40.800 0.064 0.000 1.028 21 D HN 0.699 nan 8.370 nan 0.000 0.509 22 E N 3.595 123.767 120.200 -0.047 0.000 2.097 22 E HA -0.295 4.054 4.350 -0.000 0.000 0.196 22 E C 1.988 178.584 176.600 -0.007 0.000 1.000 22 E CA 2.514 58.899 56.400 -0.025 0.000 0.804 22 E CB -0.940 28.747 29.700 -0.022 0.000 0.740 22 E HN 0.641 nan 8.360 nan 0.000 0.454 23 K N 0.473 120.876 120.400 0.004 0.000 1.969 23 K HA -0.181 4.139 4.320 -0.000 0.000 0.223 23 K C 2.738 179.342 176.600 0.007 0.000 1.048 23 K CA 3.073 59.365 56.287 0.010 0.000 0.983 23 K CB -1.882 30.630 32.500 0.020 0.000 0.738 23 K HN 0.832 nan 8.250 nan 0.000 0.446 24 T N -4.042 110.520 114.554 0.013 0.000 2.857 24 T HA 0.277 4.627 4.350 -0.000 0.000 0.266 24 T C 1.863 176.562 174.700 -0.002 0.000 1.048 24 T CA 1.765 63.869 62.100 0.007 0.000 1.139 24 T CB -0.220 68.657 68.868 0.015 0.000 0.874 24 T HN 1.815 nan 8.240 nan 0.000 0.455 25 G N 0.326 109.128 108.800 0.004 0.000 2.176 25 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.232 25 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.232 25 G C 0.034 174.947 174.900 0.021 0.000 0.986 25 G CA -0.106 44.998 45.100 0.007 0.000 0.643 25 G HN 0.737 nan 8.290 nan 0.000 0.522 26 V N 1.756 121.684 119.914 0.024 0.000 2.583 26 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 26 V C 0.535 176.684 176.094 0.092 0.000 1.051 26 V CA 0.024 62.350 62.300 0.045 0.000 1.010 26 V CB 1.514 33.364 31.823 0.046 0.000 0.988 26 V HN 0.450 nan 8.190 nan 0.000 0.478 27 Q N 2.378 122.269 119.800 0.151 0.000 2.345 27 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 27 Q C -0.963 175.221 176.000 0.307 0.000 1.054 27 Q CA -0.658 55.263 55.803 0.196 0.000 0.835 27 Q CB 2.458 31.326 28.738 0.217 0.000 1.339 27 Q HN 0.705 nan 8.270 nan 0.000 0.447 28 T N 1.056 115.721 114.554 0.186 0.000 2.861 28 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 28 T C -0.619 173.843 174.700 -0.396 0.000 1.003 28 T CA -0.685 61.416 62.100 0.002 0.000 0.977 28 T CB 1.543 70.407 68.868 -0.008 0.000 0.996 28 T HN 0.480 nan 8.240 nan 0.000 0.448 29 V N 1.342 120.749 119.914 -0.845 0.000 2.715 29 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 29 V C -1.859 173.628 176.094 -1.012 0.000 1.054 29 V CA -0.914 60.803 62.300 -0.971 0.000 0.928 29 V CB 1.260 32.432 31.823 -1.085 0.000 1.007 29 V HN 0.838 nan 8.190 nan 0.000 0.437 30 Y N 1.572 121.608 120.300 -0.440 0.000 2.477 30 Y HA 0.794 5.344 4.550 -0.000 0.000 0.347 30 Y C -0.019 175.800 175.900 -0.135 0.000 0.981 30 Y CA -0.622 57.353 58.100 -0.209 0.000 1.033 30 Y CB 2.211 40.536 38.460 -0.226 0.000 1.245 30 Y HN 0.865 nan 8.280 nan 0.000 0.455 31 E N 4.817 125.165 120.200 0.246 0.000 2.287 31 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 31 E C -1.532 175.251 176.600 0.305 0.000 0.896 31 E CA -0.718 55.875 56.400 0.322 0.000 0.788 31 E CB 1.294 31.331 29.700 0.561 0.000 1.244 31 E HN 0.762 nan 8.360 nan 0.000 0.408 32 M N 0.892 120.632 119.600 0.233 0.000 2.667 32 M HA 0.601 5.081 4.480 -0.000 0.000 0.286 32 M C -1.087 175.331 176.300 0.197 0.000 1.270 32 M CA -0.901 54.480 55.300 0.136 0.000 0.826 32 M CB 2.165 34.774 32.600 0.015 0.000 1.743 32 M HN 0.165 nan 8.290 nan 0.000 0.460 33 T N 1.808 116.438 114.554 0.127 0.000 2.770 33 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 33 T C -0.340 174.397 174.700 0.061 0.000 0.988 33 T CA -0.490 61.697 62.100 0.144 0.000 0.957 33 T CB 1.479 70.459 68.868 0.186 0.000 0.930 33 T HN 0.486 nan 8.240 nan 0.000 0.443 34 V N 2.002 121.954 119.914 0.062 0.000 2.732 34 V HA 0.696 4.815 4.120 -0.000 0.000 0.310 34 V C 0.007 176.098 176.094 -0.005 0.000 1.053 34 V CA -0.871 61.450 62.300 0.035 0.000 0.957 34 V CB 1.795 33.657 31.823 0.065 0.000 1.018 34 V HN 1.048 nan 8.190 nan 0.000 0.452 35 C N 3.710 122.993 119.300 -0.029 0.000 2.599 35 C HA 0.752 5.212 4.460 -0.000 0.000 0.354 35 C C -0.909 174.030 174.990 -0.086 0.000 1.092 35 C CA -0.177 58.807 59.018 -0.056 0.000 1.280 35 C CB 0.435 28.147 27.740 -0.046 0.000 1.829 35 C HN 0.727 nan 8.230 nan 0.000 0.454 36 V N 7.377 127.209 119.914 -0.136 0.000 2.444 36 V HA 0.563 4.683 4.120 -0.000 0.000 0.294 36 V C -0.382 175.541 176.094 -0.284 0.000 1.022 36 V CA -0.304 61.868 62.300 -0.214 0.000 0.850 36 V CB 1.655 33.306 31.823 -0.287 0.000 0.992 36 V HN 0.800 nan 8.190 nan 0.000 0.426 37 L N 6.136 127.219 121.223 -0.232 0.000 2.362 37 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 37 L C -0.803 175.930 176.870 -0.228 0.000 0.998 37 L CA -0.416 54.287 54.840 -0.228 0.000 0.820 37 L CB 1.982 43.991 42.059 -0.082 0.000 1.270 37 L HN 0.428 nan 8.230 nan 0.000 0.415 38 L N 2.542 123.541 121.223 -0.373 0.000 2.334 38 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 38 L C -0.323 176.507 176.870 -0.066 0.000 1.020 38 L CA -0.605 54.056 54.840 -0.299 0.000 0.812 38 L CB 1.942 43.721 42.059 -0.468 0.000 1.264 38 L HN 0.561 nan 8.230 nan 0.000 0.439 39 E N 0.050 120.225 120.200 -0.041 0.000 2.369 39 E HA 0.792 5.142 4.350 -0.000 0.000 0.270 39 E C -0.582 175.990 176.600 -0.047 0.000 0.909 39 E CA -0.609 55.813 56.400 0.036 0.000 0.775 39 E CB 2.886 32.651 29.700 0.109 0.000 1.270 39 E HN 0.782 nan 8.360 nan 0.000 0.445 40 G N 0.890 109.677 108.800 -0.021 0.000 2.351 40 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.279 40 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.279 40 G C -1.382 173.510 174.900 -0.012 0.000 1.297 40 G CA -0.952 44.071 45.100 -0.129 0.000 0.886 40 G HN 0.436 nan 8.290 nan 0.000 0.493 41 E N 1.056 121.246 120.200 -0.018 0.000 1.842 41 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 41 E C 1.086 177.763 176.600 0.130 0.000 1.171 41 E CA 0.108 56.570 56.400 0.103 0.000 1.127 41 E CB -0.186 29.608 29.700 0.155 0.000 1.100 41 E HN 0.508 nan 8.360 nan 0.000 0.456 42 I N -2.086 118.551 120.570 0.112 0.000 4.225 42 I HA 0.221 4.391 4.170 -0.000 0.000 0.327 42 I C 0.641 176.858 176.117 0.167 0.000 1.422 42 I CA -0.281 61.088 61.300 0.116 0.000 1.150 42 I CB 0.522 38.569 38.000 0.078 0.000 1.192 42 I HN -0.018 nan 8.210 nan 0.000 0.440 43 E N 2.337 122.631 120.200 0.157 0.000 2.086 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 43 E C 2.262 178.977 176.600 0.192 0.000 1.012 43 E CA 2.945 59.451 56.400 0.176 0.000 0.812 43 E CB -0.812 28.936 29.700 0.081 0.000 0.743 43 E HN 0.733 nan 8.360 nan 0.000 0.453 44 T N -1.159 113.455 114.554 0.099 0.000 2.778 44 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 44 T C 2.017 176.725 174.700 0.014 0.000 1.050 44 T CA 1.702 63.833 62.100 0.052 0.000 1.137 44 T CB -0.708 68.173 68.868 0.022 0.000 0.860 44 T HN 0.265 nan 8.240 nan 0.000 0.468 45 S N 0.842 116.519 115.700 -0.038 0.000 2.400 45 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 45 S C 1.829 176.280 174.600 -0.247 0.000 1.025 45 S CA 0.875 58.954 58.200 -0.203 0.000 0.993 45 S CB -0.933 62.041 63.200 -0.376 0.000 0.808 45 S HN 0.683 nan 8.310 nan 0.000 0.478 46 Y N 2.465 122.729 120.300 -0.060 0.000 2.231 46 Y HA 0.042 4.591 4.550 -0.000 0.000 0.294 46 Y C 3.385 179.265 175.900 -0.033 0.000 1.120 46 Y CA 1.340 59.413 58.100 -0.047 0.000 1.141 46 Y CB -1.047 37.390 38.460 -0.039 0.000 1.022 46 Y HN 0.530 nan 8.280 nan 0.000 0.523 47 T N -1.876 112.764 114.554 0.143 0.000 2.851 47 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 47 T C 1.267 175.986 174.700 0.031 0.000 1.043 47 T CA 0.966 63.109 62.100 0.072 0.000 1.140 47 T CB -0.062 68.842 68.868 0.060 0.000 0.872 47 T HN 0.119 nan 8.240 nan 0.000 0.446 48 K N 1.034 121.443 120.400 0.015 0.000 2.438 48 K HA 0.619 4.939 4.320 -0.000 0.000 0.205 48 K C 0.888 177.473 176.600 -0.025 0.000 1.033 48 K CA 0.294 56.579 56.287 -0.004 0.000 1.089 48 K CB 0.776 33.274 32.500 -0.003 0.000 0.857 48 K HN 0.437 nan 8.250 nan 0.000 0.522 49 A N 2.624 125.418 122.820 -0.044 0.000 2.783 49 A HA -0.204 4.116 4.320 -0.000 0.000 0.292 49 A C -0.137 177.401 177.584 -0.077 0.000 1.495 49 A CA 1.227 53.220 52.037 -0.074 0.000 0.787 49 A CB -2.018 16.949 19.000 -0.055 0.000 1.017 49 A HN 0.498 nan 8.150 nan 0.000 0.516 50 D N -0.170 120.185 120.400 -0.076 0.000 2.347 50 D HA 0.408 5.048 4.640 -0.000 0.000 0.235 50 D C 0.872 177.114 176.300 -0.096 0.000 1.149 50 D CA -0.354 53.605 54.000 -0.068 0.000 0.850 50 D CB 0.284 41.057 40.800 -0.045 0.000 1.061 50 D HN 0.221 nan 8.370 nan 0.000 0.487 51 N N 1.705 120.350 118.700 -0.090 0.000 2.353 51 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 51 N C 1.583 177.046 175.510 -0.078 0.000 1.098 51 N CA 0.304 53.292 53.050 -0.103 0.000 0.872 51 N CB 0.191 38.624 38.487 -0.089 0.000 0.970 51 N HN 0.525 nan 8.380 nan 0.000 0.467 52 S N 0.239 115.900 115.700 -0.065 0.000 2.419 52 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 52 S C 1.824 176.376 174.600 -0.080 0.000 1.019 52 S CA 1.228 59.391 58.200 -0.061 0.000 0.982 52 S CB -0.621 62.544 63.200 -0.058 0.000 0.789 52 S HN 0.156 nan 8.310 nan 0.000 0.490 53 V N -1.705 118.166 119.914 -0.072 0.000 3.649 53 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 53 V C 0.431 176.580 176.094 0.092 0.000 1.281 53 V CA -0.368 61.912 62.300 -0.034 0.000 1.143 53 V CB -0.957 30.883 31.823 0.028 0.000 0.892 53 V HN 0.433 nan 8.190 nan 0.000 0.441 54 I N 0.866 121.421 120.570 -0.024 0.000 2.336 54 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 54 I C -0.299 175.824 176.117 0.010 0.000 0.991 54 I CA -0.601 60.660 61.300 -0.064 0.000 1.227 54 I CB 1.980 39.848 38.000 -0.220 0.000 1.366 54 I HN -0.096 nan 8.210 nan 0.000 0.466 55 V N 7.343 127.298 119.914 0.068 0.000 2.339 55 V HA 0.294 4.414 4.120 -0.000 0.000 0.261 55 V C 0.767 176.922 176.094 0.101 0.000 1.058 55 V CA -0.725 61.572 62.300 -0.006 0.000 0.897 55 V CB 0.741 32.417 31.823 -0.246 0.000 1.052 55 V HN 0.876 nan 8.190 nan 0.000 0.480 56 A N 4.238 127.102 122.820 0.073 0.000 2.598 56 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 56 A C 1.834 179.469 177.584 0.084 0.000 1.032 56 A CA 0.825 52.911 52.037 0.082 0.000 0.760 56 A CB 0.025 19.057 19.000 0.053 0.000 0.946 56 A HN 1.143 nan 8.150 nan 0.000 0.512 57 T N 0.031 114.642 114.554 0.096 0.000 2.803 57 T HA -0.236 4.113 4.350 -0.000 0.000 0.269 57 T C 1.254 175.963 174.700 0.015 0.000 1.052 57 T CA 2.049 64.166 62.100 0.027 0.000 1.136 57 T CB -0.424 68.464 68.868 0.033 0.000 0.864 57 T HN 0.738 nan 8.240 nan 0.000 0.467 58 D N 1.068 121.490 120.400 0.037 0.000 2.144 58 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 58 D C 2.247 178.579 176.300 0.052 0.000 0.984 58 D CA 1.299 55.324 54.000 0.041 0.000 0.834 58 D CB -0.348 40.480 40.800 0.047 0.000 0.955 58 D HN 0.451 nan 8.370 nan 0.000 0.465 59 S N -0.595 115.146 115.700 0.068 0.000 2.402 59 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 59 S C 2.050 176.724 174.600 0.122 0.000 1.021 59 S CA 0.479 58.740 58.200 0.101 0.000 0.974 59 S CB -0.193 63.082 63.200 0.124 0.000 0.800 59 S HN 0.346 nan 8.310 nan 0.000 0.484 60 I N 1.693 122.319 120.570 0.093 0.000 2.179 60 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 60 I C 2.551 178.690 176.117 0.037 0.000 1.088 60 I CA 1.227 62.594 61.300 0.113 0.000 1.357 60 I CB -0.298 37.651 38.000 -0.085 0.000 1.051 60 I HN 0.256 nan 8.210 nan 0.000 0.409 61 K N 1.124 121.499 120.400 -0.041 0.000 2.063 61 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 61 K C 1.939 178.422 176.600 -0.196 0.000 1.048 61 K CA 1.776 57.965 56.287 -0.165 0.000 0.928 61 K CB -0.089 32.353 32.500 -0.096 0.000 0.713 61 K HN 0.268 nan 8.250 nan 0.000 0.442 62 N N 0.323 119.026 118.700 0.004 0.000 2.104 62 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 62 N C 1.714 177.254 175.510 0.050 0.000 1.024 62 N CA 1.905 55.013 53.050 0.096 0.000 0.853 62 N CB -0.739 37.812 38.487 0.107 0.000 1.008 62 N HN 0.272 nan 8.380 nan 0.000 0.424 63 T N 1.801 116.368 114.554 0.021 0.000 2.720 63 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 63 T C 2.137 176.782 174.700 -0.092 0.000 1.037 63 T CA 0.808 62.871 62.100 -0.062 0.000 1.144 63 T CB -0.234 68.606 68.868 -0.047 0.000 0.864 63 T HN 0.176 nan 8.240 nan 0.000 0.444 64 I N -0.070 120.454 120.570 -0.077 0.000 2.163 64 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 64 I C 2.207 178.356 176.117 0.053 0.000 1.085 64 I CA 1.461 62.724 61.300 -0.061 0.000 1.347 64 I CB -0.450 37.446 38.000 -0.174 0.000 1.044 64 I HN 0.187 nan 8.210 nan 0.000 0.408 65 Y N 0.444 120.791 120.300 0.078 0.000 2.224 65 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 65 Y C 2.385 178.308 175.900 0.039 0.000 1.146 65 Y CA 0.998 59.135 58.100 0.062 0.000 1.182 65 Y CB -0.849 37.639 38.460 0.046 0.000 0.983 65 Y HN 0.122 nan 8.280 nan 0.000 0.524 66 I N -0.991 119.676 120.570 0.162 0.000 2.252 66 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 66 I C 2.119 178.254 176.117 0.030 0.000 1.102 66 I CA 1.597 62.936 61.300 0.065 0.000 1.385 66 I CB -0.586 37.417 38.000 0.004 0.000 1.064 66 I HN 0.120 nan 8.210 nan 0.000 0.414 67 T N 0.679 115.235 114.554 0.004 0.000 2.821 67 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 67 T C 1.973 176.803 174.700 0.217 0.000 1.046 67 T CA 1.355 63.463 62.100 0.013 0.000 1.139 67 T CB -0.230 68.567 68.868 -0.118 0.000 0.871 67 T HN 0.455 nan 8.240 nan 0.000 0.454 68 A N 1.171 124.166 122.820 0.292 0.000 2.119 68 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 68 A C 2.138 179.741 177.584 0.032 0.000 1.153 68 A CA 1.461 53.586 52.037 0.147 0.000 0.692 68 A CB -0.304 18.725 19.000 0.047 0.000 0.799 68 A HN 0.367 nan 8.150 nan 0.000 0.458 69 K N -0.012 120.427 120.400 0.064 0.000 2.211 69 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 69 K C 1.738 178.349 176.600 0.018 0.000 1.052 69 K CA 1.405 57.711 56.287 0.031 0.000 0.973 69 K CB -0.167 32.357 32.500 0.039 0.000 0.766 69 K HN 0.512 nan 8.250 nan 0.000 0.466 70 Q N -0.208 119.607 119.800 0.025 0.000 2.384 70 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 70 Q C -0.220 175.788 176.000 0.013 0.000 0.904 70 Q CA 0.108 55.918 55.803 0.011 0.000 0.933 70 Q CB 0.510 29.247 28.738 -0.001 0.000 1.077 70 Q HN 0.271 nan 8.270 nan 0.000 0.522 71 N N 0.636 119.356 118.700 0.034 0.000 2.577 71 N HA 0.414 5.154 4.740 -0.000 0.000 0.285 71 N C -2.857 172.647 175.510 -0.009 0.000 1.309 71 N CA -1.602 51.471 53.050 0.037 0.000 0.798 71 N CB 1.713 40.258 38.487 0.097 0.000 1.463 71 N HN -0.231 nan 8.380 nan 0.000 0.518 72 P HA 0.097 nan 4.420 nan 0.000 0.280 72 P C 0.863 178.043 177.300 -0.201 0.000 1.244 72 P CA -0.361 62.656 63.100 -0.138 0.000 0.784 72 P CB 0.865 32.499 31.700 -0.111 0.000 0.913 73 V N -0.093 119.540 119.914 -0.468 0.000 3.649 73 V HA 0.173 4.292 4.120 -0.000 0.000 0.275 73 V C 0.589 176.372 176.094 -0.519 0.000 1.281 73 V CA 0.590 62.444 62.300 -0.743 0.000 1.143 73 V CB -0.498 30.776 31.823 -0.915 0.000 0.892 73 V HN 0.546 nan 8.190 nan 0.000 0.441 74 T N 2.146 116.436 114.554 -0.439 0.000 2.912 74 T HA 0.627 4.976 4.350 -0.000 0.000 0.299 74 T C -2.996 171.601 174.700 -0.171 0.000 1.052 74 T CA -1.418 60.492 62.100 -0.317 0.000 0.996 74 T CB 2.141 70.762 68.868 -0.412 0.000 1.070 74 T HN 0.319 nan 8.240 nan 0.000 0.465 75 P HA 0.357 nan 4.420 nan 0.000 0.276 75 P C -2.150 175.060 177.300 -0.150 0.000 1.244 75 P CA -1.577 61.460 63.100 -0.105 0.000 0.801 75 P CB 0.546 32.241 31.700 -0.007 0.000 1.006 76 P HA -0.192 nan 4.420 nan 0.000 0.217 76 P C 1.120 178.309 177.300 -0.185 0.000 1.148 76 P CA 1.517 64.546 63.100 -0.118 0.000 0.828 76 P CB 0.182 31.801 31.700 -0.136 0.000 0.783 77 E N -0.511 119.467 120.200 -0.369 0.000 2.110 77 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 77 E C 2.009 178.261 176.600 -0.581 0.000 0.988 77 E CA 0.753 56.763 56.400 -0.651 0.000 0.804 77 E CB -0.873 27.978 29.700 -1.415 0.000 0.745 77 E HN 0.180 nan 8.360 nan 0.000 0.458 78 L N -0.540 120.427 121.223 -0.427 0.000 2.068 78 L HA -0.009 4.331 4.340 -0.000 0.000 0.204 78 L C 1.975 178.762 176.870 -0.139 0.000 1.076 78 L CA 1.313 55.999 54.840 -0.255 0.000 0.753 78 L CB -0.406 41.572 42.059 -0.134 0.000 0.910 78 L HN 0.099 nan 8.230 nan 0.000 0.439 79 F N 0.851 120.669 119.950 -0.220 0.000 2.095 79 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 79 F C 2.186 177.898 175.800 -0.146 0.000 1.104 79 F CA 1.751 59.648 58.000 -0.171 0.000 1.232 79 F CB -1.016 37.883 39.000 -0.169 0.000 0.987 79 F HN 0.144 nan 8.300 nan 0.000 0.475 80 G N -1.255 107.409 108.800 -0.227 0.000 2.432 80 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 80 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 80 G C 1.812 176.556 174.900 -0.259 0.000 1.135 80 G CA 0.946 45.882 45.100 -0.273 0.000 0.767 80 G HN 0.437 nan 8.290 nan 0.000 0.550 81 S N 0.350 115.906 115.700 -0.242 0.000 2.357 81 S HA 0.006 4.476 4.470 -0.000 0.000 0.221 81 S C 2.267 176.760 174.600 -0.178 0.000 1.031 81 S CA 0.643 58.727 58.200 -0.194 0.000 0.982 81 S CB -0.190 62.882 63.200 -0.214 0.000 0.853 81 S HN 0.365 nan 8.310 nan 0.000 0.458 82 I N 1.047 121.489 120.570 -0.214 0.000 2.264 82 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 82 I C 2.229 178.211 176.117 -0.225 0.000 1.111 82 I CA 0.747 61.931 61.300 -0.193 0.000 1.382 82 I CB -0.243 37.645 38.000 -0.187 0.000 1.060 82 I HN 0.224 nan 8.210 nan 0.000 0.418 83 L N 0.896 121.903 121.223 -0.359 0.000 2.005 83 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 83 L C 2.436 179.299 176.870 -0.013 0.000 1.072 83 L CA 2.294 56.950 54.840 -0.307 0.000 0.744 83 L CB -1.462 40.310 42.059 -0.479 0.000 0.895 83 L HN 0.211 nan 8.230 nan 0.000 0.433 84 G N -2.326 106.464 108.800 -0.016 0.000 2.418 84 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 84 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 84 G C 1.495 176.446 174.900 0.085 0.000 1.158 84 G CA 1.202 46.348 45.100 0.076 0.000 0.771 84 G HN 0.405 nan 8.290 nan 0.000 0.545 85 T N 0.038 114.592 114.554 0.001 0.000 2.652 85 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 85 T C 2.009 176.702 174.700 -0.012 0.000 1.039 85 T CA 1.834 63.928 62.100 -0.011 0.000 1.153 85 T CB -0.435 68.408 68.868 -0.042 0.000 0.863 85 T HN 0.639 nan 8.240 nan 0.000 0.428 86 H N 0.231 119.209 119.070 -0.153 0.000 2.325 86 H HA -0.166 4.390 4.556 -0.000 0.000 0.293 86 H C 1.863 177.047 175.328 -0.240 0.000 1.106 86 H CA 2.093 57.984 56.048 -0.261 0.000 1.247 86 H CB -0.563 28.940 29.762 -0.431 0.000 1.359 86 H HN 0.393 nan 8.280 nan 0.000 0.488 87 F N 0.403 120.344 119.950 -0.015 0.000 2.134 87 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 87 F C 2.559 178.361 175.800 0.002 0.000 1.097 87 F CA 1.480 59.502 58.000 0.036 0.000 1.264 87 F CB -0.455 38.591 39.000 0.077 0.000 1.001 87 F HN 0.370 nan 8.300 nan 0.000 0.479 88 I N -2.398 118.248 120.570 0.127 0.000 2.761 88 I HA -0.062 4.108 4.170 -0.000 0.000 0.261 88 I C 1.746 177.870 176.117 0.011 0.000 1.198 88 I CA 1.326 62.669 61.300 0.070 0.000 1.482 88 I CB -0.528 37.504 38.000 0.054 0.000 1.100 88 I HN 0.107 nan 8.210 nan 0.000 0.445 89 E N 1.586 121.739 120.200 -0.079 0.000 2.086 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 89 E C 1.863 178.334 176.600 -0.216 0.000 0.975 89 E CA 0.643 56.968 56.400 -0.123 0.000 0.813 89 E CB 0.027 29.643 29.700 -0.139 0.000 0.768 89 E HN 0.320 nan 8.360 nan 0.000 0.457 90 K N 0.393 120.545 120.400 -0.414 0.000 2.155 90 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 90 K C -0.241 175.955 176.600 -0.674 0.000 1.052 90 K CA 0.899 56.785 56.287 -0.667 0.000 0.948 90 K CB 0.044 31.853 32.500 -1.150 0.000 0.728 90 K HN -0.026 nan 8.250 nan 0.000 0.448 91 Y N 0.655 120.928 120.300 -0.046 0.000 2.328 91 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 91 Y C 0.684 176.636 175.900 0.086 0.000 0.960 91 Y CA -1.090 57.050 58.100 0.068 0.000 1.134 91 Y CB 1.522 40.041 38.460 0.098 0.000 1.166 91 Y HN -0.072 nan 8.280 nan 0.000 0.464 92 N N 1.179 120.044 118.700 0.276 0.000 2.244 92 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 92 N C 1.493 177.149 175.510 0.243 0.000 1.016 92 N CA 1.340 54.521 53.050 0.218 0.000 0.866 92 N CB -0.092 38.491 38.487 0.159 0.000 0.980 92 N HN 0.780 nan 8.380 nan 0.000 0.430 93 H N -0.815 118.256 119.070 0.000 0.000 2.539 93 H HA 0.194 4.750 4.556 -0.000 0.000 0.269 93 H C 0.261 175.292 175.328 -0.495 0.000 0.980 93 H CA -0.234 55.711 56.048 -0.172 0.000 1.152 93 H CB 0.099 29.827 29.762 -0.058 0.000 1.407 93 H HN -0.019 nan 8.280 nan 0.000 0.564 94 I N 3.080 123.288 120.570 -0.602 0.000 2.315 94 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 94 I C 0.361 176.266 176.117 -0.352 0.000 1.006 94 I CA -0.362 60.628 61.300 -0.515 0.000 1.265 94 I CB 1.093 38.932 38.000 -0.268 0.000 1.387 94 I HN 0.294 nan 8.210 nan 0.000 0.475 95 H N 4.626 123.673 119.070 -0.038 0.000 2.755 95 H HA 0.536 5.092 4.556 -0.000 0.000 0.273 95 H C 0.198 175.498 175.328 -0.046 0.000 1.055 95 H CA -0.058 55.979 56.048 -0.019 0.000 1.191 95 H CB 1.170 30.932 29.762 0.001 0.000 1.536 95 H HN 0.614 nan 8.280 nan 0.000 0.529 96 A N 0.741 123.550 122.820 -0.019 0.000 2.513 96 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 96 A C -1.188 176.198 177.584 -0.331 0.000 1.052 96 A CA -0.135 51.809 52.037 -0.156 0.000 0.714 96 A CB 1.096 20.026 19.000 -0.116 0.000 1.279 96 A HN 0.208 nan 8.150 nan 0.000 0.397 97 A N 2.491 125.058 122.820 -0.422 0.000 2.330 97 A HA 0.772 5.092 4.320 -0.000 0.000 0.313 97 A C -0.928 176.325 177.584 -0.553 0.000 1.124 97 A CA -0.540 51.249 52.037 -0.414 0.000 0.774 97 A CB 0.722 19.629 19.000 -0.155 0.000 1.198 97 A HN 0.825 nan 8.150 nan 0.000 0.465 98 H N 2.293 121.290 119.070 -0.123 0.000 2.595 98 H HA 0.410 4.966 4.556 -0.000 0.000 0.313 98 H C -1.025 174.232 175.328 -0.118 0.000 1.023 98 H CA -0.396 55.592 56.048 -0.100 0.000 1.218 98 H CB 1.308 31.016 29.762 -0.090 0.000 1.403 98 H HN 0.320 nan 8.280 nan 0.000 0.477 99 V N 4.015 123.918 119.914 -0.019 0.000 2.370 99 V HA 0.147 4.267 4.120 -0.000 0.000 0.283 99 V C 0.299 176.366 176.094 -0.045 0.000 1.023 99 V CA -0.734 61.533 62.300 -0.055 0.000 0.857 99 V CB 1.529 33.299 31.823 -0.089 0.000 0.985 99 V HN 0.669 nan 8.190 nan 0.000 0.443 100 N N 4.289 122.962 118.700 -0.046 0.000 2.372 100 N HA 0.690 5.430 4.740 -0.000 0.000 0.285 100 N C -1.226 174.258 175.510 -0.043 0.000 1.008 100 N CA -0.466 52.555 53.050 -0.048 0.000 0.880 100 N CB 1.207 39.666 38.487 -0.047 0.000 1.239 100 N HN 0.633 nan 8.380 nan 0.000 0.484 101 I N 2.868 123.405 120.570 -0.055 0.000 2.499 101 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 101 I C -0.907 175.153 176.117 -0.095 0.000 1.048 101 I CA -1.092 60.180 61.300 -0.046 0.000 1.062 101 I CB 2.050 40.043 38.000 -0.012 0.000 1.238 101 I HN 0.161 nan 8.210 nan 0.000 0.426 102 V N 5.151 124.992 119.914 -0.123 0.000 2.350 102 V HA 0.271 4.391 4.120 -0.000 0.000 0.285 102 V C -0.209 175.665 176.094 -0.367 0.000 1.014 102 V CA -0.487 61.677 62.300 -0.225 0.000 0.831 102 V CB 1.490 33.178 31.823 -0.225 0.000 1.000 102 V HN 0.822 nan 8.190 nan 0.000 0.433 103 C N 5.004 124.113 119.300 -0.319 0.000 2.347 103 C HA 0.522 4.981 4.460 -0.000 0.000 0.353 103 C C 0.444 175.214 174.990 -0.367 0.000 1.273 103 C CA -0.719 58.128 59.018 -0.285 0.000 1.861 103 C CB -0.812 26.814 27.740 -0.189 0.000 2.420 103 C HN 0.855 nan 8.230 nan 0.000 0.542 104 H N 0.672 119.702 119.070 -0.066 0.000 2.472 104 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 104 H C 0.145 175.349 175.328 -0.207 0.000 1.136 104 H CA -0.401 55.557 56.048 -0.151 0.000 1.264 104 H CB 0.684 30.329 29.762 -0.195 0.000 1.486 104 H HN 0.500 nan 8.280 nan 0.000 0.517 105 R N 1.949 122.362 120.500 -0.145 0.000 2.316 105 R HA 0.060 4.400 4.340 -0.000 0.000 0.314 105 R C -0.888 175.235 176.300 -0.296 0.000 1.069 105 R CA 0.125 56.140 56.100 -0.141 0.000 0.959 105 R CB 0.511 30.771 30.300 -0.065 0.000 0.987 105 R HN 0.660 nan 8.270 nan 0.000 0.446 106 W N 2.376 123.700 121.300 0.040 0.000 2.319 106 W HA 0.163 4.823 4.660 -0.000 0.000 0.288 106 W C -0.361 176.249 176.519 0.151 0.000 0.959 106 W CA -0.631 56.739 57.345 0.041 0.000 1.784 106 W CB 1.704 31.073 29.460 -0.150 0.000 1.848 106 W HN 0.399 nan 8.180 nan 0.000 0.408 107 T N 2.543 117.336 114.554 0.397 0.000 2.834 107 T HA 0.100 4.450 4.350 -0.000 0.000 0.298 107 T C 0.584 175.508 174.700 0.373 0.000 0.966 107 T CA -0.269 62.025 62.100 0.323 0.000 1.141 107 T CB 0.504 69.491 68.868 0.200 0.000 0.905 107 T HN 0.217 nan 8.240 nan 0.000 0.535 108 R N 3.606 124.287 120.500 0.303 0.000 2.585 108 R HA 0.102 4.442 4.340 -0.000 0.000 0.275 108 R C 0.260 176.555 176.300 -0.008 0.000 1.018 108 R CA 0.113 56.235 56.100 0.036 0.000 1.072 108 R CB 0.261 30.558 30.300 -0.005 0.000 0.953 108 R HN 0.618 nan 8.270 nan 0.000 0.419 109 M N 2.866 122.396 119.600 -0.117 0.000 2.233 109 M HA 0.053 4.533 4.480 -0.000 0.000 0.350 109 M C -0.406 175.876 176.300 -0.030 0.000 1.176 109 M CA 0.365 55.633 55.300 -0.055 0.000 1.150 109 M CB 0.986 33.518 32.600 -0.113 0.000 1.530 109 M HN 0.486 nan 8.290 nan 0.000 0.459 110 D N 4.472 124.870 120.400 -0.004 0.000 2.427 110 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 110 D C -0.865 175.438 176.300 0.006 0.000 1.076 110 D CA -0.141 53.862 54.000 0.006 0.000 0.849 110 D CB 1.077 41.886 40.800 0.014 0.000 1.052 110 D HN 0.324 nan 8.370 nan 0.000 0.515 111 I N 2.442 123.022 120.570 0.016 0.000 2.355 111 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 111 I C 0.165 176.292 176.117 0.017 0.000 0.999 111 I CA -0.383 60.928 61.300 0.019 0.000 1.163 111 I CB 1.285 39.313 38.000 0.046 0.000 1.316 111 I HN 0.299 nan 8.210 nan 0.000 0.454 112 D N 4.802 125.208 120.400 0.010 0.000 2.870 112 D HA -0.162 4.478 4.640 -0.000 0.000 0.228 112 D C 1.037 177.340 176.300 0.005 0.000 1.147 112 D CA 1.592 55.597 54.000 0.007 0.000 0.757 112 D CB -1.174 39.630 40.800 0.007 0.000 1.091 112 D HN 1.130 nan 8.370 nan 0.000 0.429 113 G N 0.352 109.156 108.800 0.006 0.000 2.298 113 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 113 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 113 G C -0.127 174.773 174.900 0.001 0.000 1.075 113 G CA 0.654 45.758 45.100 0.006 0.000 0.960 113 G HN 0.683 nan 8.290 nan 0.000 0.502 114 K N -0.689 119.711 120.400 -0.000 0.000 2.587 114 K HA 0.442 4.762 4.320 -0.000 0.000 0.256 114 K C -3.178 173.413 176.600 -0.015 0.000 0.974 114 K CA -2.102 54.179 56.287 -0.011 0.000 0.855 114 K CB 2.700 35.187 32.500 -0.022 0.000 1.292 114 K HN 0.008 nan 8.250 nan 0.000 0.444 115 P HA -0.141 nan 4.420 nan 0.000 0.261 115 P C -0.589 176.672 177.300 -0.064 0.000 1.183 115 P CA 0.424 63.506 63.100 -0.029 0.000 0.761 115 P CB 0.336 32.022 31.700 -0.024 0.000 0.785 116 H N 6.373 125.336 119.070 -0.179 0.000 2.652 116 H HA 0.101 4.657 4.556 -0.000 0.000 0.349 116 H C -1.238 173.900 175.328 -0.316 0.000 1.099 116 H CA -1.501 54.394 56.048 -0.255 0.000 1.417 116 H CB 1.171 30.759 29.762 -0.290 0.000 1.457 116 H HN 0.277 nan 8.280 nan 0.000 0.568 117 P HA -0.121 nan 4.420 nan 0.000 0.217 117 P C 0.433 177.639 177.300 -0.156 0.000 1.150 117 P CA 1.628 64.528 63.100 -0.334 0.000 0.832 117 P CB 0.249 31.715 31.700 -0.390 0.000 0.787 118 H N -3.967 115.118 119.070 0.024 0.000 2.904 118 H HA 0.538 5.094 4.556 -0.000 0.000 0.242 118 H C -0.730 174.549 175.328 -0.081 0.000 1.193 118 H CA -0.418 55.654 56.048 0.040 0.000 0.946 118 H CB 0.091 29.934 29.762 0.135 0.000 2.135 118 H HN -0.184 nan 8.280 nan 0.000 0.652 119 S N 1.136 116.617 115.700 -0.364 0.000 2.500 119 S HA 0.600 5.070 4.470 -0.000 0.000 0.301 119 S C -1.145 173.038 174.600 -0.695 0.000 1.092 119 S CA -0.465 57.520 58.200 -0.358 0.000 1.030 119 S CB 1.212 64.128 63.200 -0.472 0.000 1.031 119 S HN 0.287 nan 8.310 nan 0.000 0.483 120 F N 1.704 121.671 119.950 0.028 0.000 2.620 120 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 120 F C -0.214 175.739 175.800 0.254 0.000 1.069 120 F CA -1.059 57.023 58.000 0.137 0.000 0.953 120 F CB 1.188 40.283 39.000 0.159 0.000 1.322 120 F HN 0.397 nan 8.300 nan 0.000 0.479 121 I N 1.079 121.967 120.570 0.530 0.000 2.619 121 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 121 I C -0.881 175.424 176.117 0.314 0.000 1.100 121 I CA -1.012 60.532 61.300 0.406 0.000 1.043 121 I CB 1.785 39.906 38.000 0.201 0.000 1.239 121 I HN 0.660 nan 8.210 nan 0.000 0.420 122 R N 5.535 126.096 120.500 0.102 0.000 2.429 122 R HA 0.155 4.495 4.340 -0.000 0.000 0.302 122 R C 0.448 176.710 176.300 -0.062 0.000 1.268 122 R CA -0.057 55.913 56.100 -0.216 0.000 1.090 122 R CB 0.057 30.078 30.300 -0.465 0.000 1.102 122 R HN 0.718 nan 8.270 nan 0.000 0.522 123 D N 1.206 121.603 120.400 -0.005 0.000 2.075 123 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 123 D C 0.249 176.549 176.300 0.001 0.000 0.985 123 D CA 0.801 54.814 54.000 0.021 0.000 0.834 123 D CB -0.279 40.554 40.800 0.054 0.000 0.987 123 D HN 0.356 nan 8.370 nan 0.000 0.452 124 S N -1.262 114.436 115.700 -0.004 0.000 2.739 124 S HA 0.357 4.827 4.470 -0.000 0.000 0.306 124 S C 0.014 174.599 174.600 -0.025 0.000 1.115 124 S CA -0.534 57.665 58.200 -0.002 0.000 0.985 124 S CB 1.845 65.061 63.200 0.027 0.000 1.133 124 S HN -0.016 nan 8.310 nan 0.000 0.541 125 E N 1.015 121.208 120.200 -0.011 0.000 2.463 125 E HA 0.198 4.548 4.350 -0.000 0.000 0.193 125 E C 0.032 176.637 176.600 0.009 0.000 1.041 125 E CA -0.037 56.358 56.400 -0.009 0.000 0.879 125 E CB 0.178 29.874 29.700 -0.008 0.000 0.997 125 E HN 0.624 nan 8.360 nan 0.000 0.478 126 E N 1.492 121.705 120.200 0.021 0.000 2.344 126 E HA 0.031 4.381 4.350 -0.000 0.000 0.270 126 E C -0.496 176.128 176.600 0.040 0.000 1.021 126 E CA 0.009 56.436 56.400 0.045 0.000 0.887 126 E CB 0.460 30.207 29.700 0.079 0.000 0.997 126 E HN -0.127 nan 8.360 nan 0.000 0.429 127 K N 4.046 124.462 120.400 0.027 0.000 2.281 127 K HA 0.395 4.715 4.320 -0.000 0.000 0.242 127 K C -0.372 176.230 176.600 0.003 0.000 0.971 127 K CA -0.892 55.377 56.287 -0.029 0.000 0.834 127 K CB 1.983 34.428 32.500 -0.093 0.000 1.181 127 K HN 0.476 nan 8.250 nan 0.000 0.435 128 R N 2.024 122.473 120.500 -0.084 0.000 2.360 128 R HA 0.270 4.610 4.340 -0.000 0.000 0.318 128 R C -1.002 175.201 176.300 -0.162 0.000 0.950 128 R CA -0.221 55.809 56.100 -0.116 0.000 0.837 128 R CB 0.578 30.655 30.300 -0.371 0.000 1.165 128 R HN 0.779 nan 8.270 nan 0.000 0.458 129 N N 1.758 120.374 118.700 -0.141 0.000 2.453 129 N HA 0.604 5.344 4.740 -0.000 0.000 0.290 129 N C -1.317 174.087 175.510 -0.177 0.000 1.250 129 N CA -0.987 51.970 53.050 -0.155 0.000 0.815 129 N CB 2.372 40.779 38.487 -0.132 0.000 1.381 129 N HN 0.291 nan 8.380 nan 0.000 0.510 130 V N -2.623 117.201 119.914 -0.151 0.000 3.012 130 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 130 V C -1.433 174.594 176.094 -0.111 0.000 1.166 130 V CA -0.817 61.394 62.300 -0.149 0.000 0.974 130 V CB 1.778 33.504 31.823 -0.161 0.000 1.040 130 V HN 0.829 nan 8.190 nan 0.000 0.428 131 Q N 2.467 122.211 119.800 -0.092 0.000 2.337 131 Q HA 0.698 5.038 4.340 -0.000 0.000 0.264 131 Q C -1.938 174.044 176.000 -0.031 0.000 1.007 131 Q CA -0.522 55.247 55.803 -0.057 0.000 0.727 131 Q CB 2.157 30.865 28.738 -0.049 0.000 1.256 131 Q HN 0.871 nan 8.270 nan 0.000 0.467 132 V N 3.700 123.593 119.914 -0.036 0.000 2.398 132 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 132 V C -0.491 175.607 176.094 0.006 0.000 1.026 132 V CA -0.578 61.705 62.300 -0.028 0.000 0.868 132 V CB 1.676 33.449 31.823 -0.084 0.000 0.982 132 V HN 0.744 nan 8.190 nan 0.000 0.443 133 D N 3.656 124.078 120.400 0.036 0.000 2.453 133 D HA 0.363 5.003 4.640 -0.000 0.000 0.238 133 D C -0.785 175.508 176.300 -0.012 0.000 1.088 133 D CA -0.137 53.889 54.000 0.044 0.000 0.854 133 D CB 2.392 43.288 40.800 0.160 0.000 1.076 133 D HN 0.271 nan 8.370 nan 0.000 0.533 134 V N 3.005 122.864 119.914 -0.092 0.000 2.318 134 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 134 V C 0.372 176.421 176.094 -0.074 0.000 1.030 134 V CA -0.633 61.632 62.300 -0.058 0.000 0.844 134 V CB 1.490 33.282 31.823 -0.051 0.000 1.015 134 V HN 0.227 nan 8.190 nan 0.000 0.460 135 V N 3.832 123.735 119.914 -0.019 0.000 2.483 135 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 135 V C 0.369 176.473 176.094 0.018 0.000 1.035 135 V CA -0.844 61.456 62.300 -0.001 0.000 0.896 135 V CB 1.940 33.777 31.823 0.023 0.000 0.986 135 V HN 0.873 nan 8.190 nan 0.000 0.447 136 E N 2.612 122.832 120.200 0.033 0.000 2.328 136 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 136 E C 1.087 177.691 176.600 0.007 0.000 1.057 136 E CA 0.935 57.354 56.400 0.031 0.000 0.916 136 E CB 0.343 30.078 29.700 0.059 0.000 0.993 136 E HN 1.097 nan 8.360 nan 0.000 0.446 137 G N 4.318 113.123 108.800 0.009 0.000 2.176 137 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 137 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 137 G C 0.341 175.248 174.900 0.012 0.000 1.024 137 G CA 0.613 45.716 45.100 0.005 0.000 0.755 137 G HN 0.635 nan 8.290 nan 0.000 0.507 138 K N -0.904 119.509 120.400 0.022 0.000 2.637 138 K HA 0.457 4.777 4.320 -0.000 0.000 0.184 138 K C 1.270 177.896 176.600 0.044 0.000 1.200 138 K CA 0.096 56.400 56.287 0.029 0.000 1.122 138 K CB 1.087 33.602 32.500 0.026 0.000 0.926 138 K HN 1.543 nan 8.250 nan 0.000 0.535 139 G N 2.005 110.835 108.800 0.050 0.000 2.645 139 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 139 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 139 G C -0.429 174.521 174.900 0.083 0.000 1.322 139 G CA -0.483 44.663 45.100 0.076 0.000 0.898 139 G HN 0.140 nan 8.290 nan 0.000 0.573 140 I N 0.925 121.576 120.570 0.135 0.000 2.406 140 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 140 I C -0.964 175.274 176.117 0.202 0.000 0.999 140 I CA -0.698 60.683 61.300 0.134 0.000 1.124 140 I CB 1.960 40.027 38.000 0.112 0.000 1.289 140 I HN 0.306 nan 8.210 nan 0.000 0.441 141 D N 7.444 127.930 120.400 0.144 0.000 2.217 141 D HA 0.581 5.221 4.640 -0.000 0.000 0.243 141 D C -0.418 175.979 176.300 0.161 0.000 1.054 141 D CA -0.073 54.023 54.000 0.161 0.000 0.838 141 D CB 2.435 43.301 40.800 0.110 0.000 1.162 141 D HN 0.276 nan 8.370 nan 0.000 0.472 142 I N 1.312 122.028 120.570 0.244 0.000 2.569 142 I HA 0.332 4.502 4.170 -0.000 0.000 0.296 142 I C 0.081 176.360 176.117 0.271 0.000 1.028 142 I CA -0.755 60.667 61.300 0.204 0.000 1.082 142 I CB 1.974 40.069 38.000 0.158 0.000 1.264 142 I HN -0.079 nan 8.210 nan 0.000 0.429 143 K N 3.870 124.341 120.400 0.119 0.000 2.626 143 K HA 0.387 4.707 4.320 -0.000 0.000 0.223 143 K C -0.891 175.617 176.600 -0.152 0.000 0.992 143 K CA -0.262 56.037 56.287 0.020 0.000 1.024 143 K CB 1.638 34.120 32.500 -0.029 0.000 1.225 143 K HN 0.584 nan 8.250 nan 0.000 0.498 144 S N 0.830 116.358 115.700 -0.286 0.000 2.614 144 S HA 0.500 4.970 4.470 -0.000 0.000 0.265 144 S C -0.082 173.818 174.600 -1.165 0.000 1.303 144 S CA -0.607 57.204 58.200 -0.648 0.000 1.000 144 S CB 1.239 64.090 63.200 -0.582 0.000 0.935 144 S HN 0.681 nan 8.310 nan 0.000 0.551 145 S N -0.135 114.966 115.700 -0.998 0.000 2.633 145 S HA 0.525 4.995 4.470 -0.000 0.000 0.271 145 S C -1.870 172.628 174.600 -0.170 0.000 1.112 145 S CA -1.139 56.626 58.200 -0.724 0.000 0.828 145 S CB -0.025 62.950 63.200 -0.375 0.000 1.086 145 S HN 0.865 nan 8.310 nan 0.000 0.461 146 L N 0.024 121.299 121.223 0.086 0.000 2.381 146 L HA 1.039 5.379 4.340 -0.000 0.000 0.268 146 L C -0.310 176.618 176.870 0.096 0.000 0.997 146 L CA -0.494 54.477 54.840 0.217 0.000 0.818 146 L CB 1.830 44.149 42.059 0.435 0.000 1.310 146 L HN 1.134 nan 8.230 nan 0.000 0.416 147 S N 0.007 115.749 115.700 0.070 0.000 2.579 147 S HA 0.808 5.278 4.470 -0.000 0.000 0.272 147 S C 0.398 175.017 174.600 0.030 0.000 1.141 147 S CA -0.099 58.119 58.200 0.030 0.000 0.843 147 S CB 1.370 64.567 63.200 -0.004 0.000 1.122 147 S HN 2.338 nan 8.310 nan 0.000 0.468 148 G N 0.187 108.996 108.800 0.014 0.000 2.160 148 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.244 148 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.244 148 G C -0.290 174.616 174.900 0.010 0.000 1.022 148 G CA 0.275 45.380 45.100 0.008 0.000 0.741 148 G HN 1.552 nan 8.290 nan 0.000 0.508 149 L N 2.162 123.390 121.223 0.009 0.000 2.288 149 L HA 0.676 5.016 4.340 -0.000 0.000 0.283 149 L C 0.384 177.222 176.870 -0.053 0.000 1.072 149 L CA -0.530 54.307 54.840 -0.005 0.000 0.862 149 L CB 0.333 42.398 42.059 0.010 0.000 1.245 149 L HN 0.105 nan 8.230 nan 0.000 0.432 150 T N 5.257 119.781 114.554 -0.050 0.000 2.743 150 T HA 0.619 4.969 4.350 -0.000 0.000 0.293 150 T C 0.060 174.696 174.700 -0.106 0.000 0.945 150 T CA -0.317 61.739 62.100 -0.073 0.000 1.030 150 T CB 0.966 69.814 68.868 -0.034 0.000 0.912 150 T HN 0.534 nan 8.240 nan 0.000 0.483 151 V N 1.842 121.638 119.914 -0.197 0.000 3.126 151 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 151 V C -0.841 175.163 176.094 -0.150 0.000 1.138 151 V CA -1.320 60.837 62.300 -0.238 0.000 1.034 151 V CB 2.025 33.496 31.823 -0.586 0.000 1.075 151 V HN 0.865 nan 8.190 nan 0.000 0.442 152 L N 1.418 122.659 121.223 0.030 0.000 2.545 152 L HA 0.719 5.059 4.340 -0.000 0.000 0.258 152 L C -1.302 175.681 176.870 0.187 0.000 0.942 152 L CA -0.559 54.343 54.840 0.104 0.000 0.855 152 L CB 2.157 44.180 42.059 -0.060 0.000 1.374 152 L HN 1.037 nan 8.230 nan 0.000 0.411 153 K N 1.521 121.995 120.400 0.123 0.000 2.463 153 K HA 0.410 4.730 4.320 -0.000 0.000 0.255 153 K C 0.106 176.640 176.600 -0.109 0.000 0.942 153 K CA -0.118 56.154 56.287 -0.026 0.000 0.814 153 K CB 1.857 34.238 32.500 -0.198 0.000 1.122 153 K HN 0.568 nan 8.250 nan 0.000 0.425 154 S N 1.356 116.990 115.700 -0.110 0.000 2.507 154 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 154 S C 0.719 175.255 174.600 -0.106 0.000 0.988 154 S CA 0.775 58.891 58.200 -0.140 0.000 0.944 154 S CB -0.197 62.946 63.200 -0.095 0.000 0.762 154 S HN 0.788 nan 8.310 nan 0.000 0.526 155 T N 0.077 114.582 114.554 -0.081 0.000 2.693 155 T HA 0.449 4.799 4.350 -0.000 0.000 0.304 155 T C -1.504 173.164 174.700 -0.055 0.000 1.471 155 T CA -0.418 61.656 62.100 -0.043 0.000 0.993 155 T CB 0.636 69.499 68.868 -0.009 0.000 1.554 155 T HN 0.077 nan 8.240 nan 0.000 0.496 156 N N 0.182 118.873 118.700 -0.015 0.000 2.816 156 N HA -0.111 4.629 4.740 -0.000 0.000 0.247 156 N C -1.257 174.232 175.510 -0.034 0.000 1.100 156 N CA 1.335 54.373 53.050 -0.019 0.000 0.687 156 N CB -1.064 37.388 38.487 -0.057 0.000 1.003 156 N HN 0.615 nan 8.380 nan 0.000 0.554 157 S N -0.411 115.290 115.700 0.003 0.000 2.546 157 S HA 0.731 5.201 4.470 -0.000 0.000 0.272 157 S C -1.310 173.334 174.600 0.073 0.000 1.140 157 S CA -0.570 57.635 58.200 0.008 0.000 0.920 157 S CB 1.105 64.285 63.200 -0.034 0.000 1.083 157 S HN 0.248 nan 8.310 nan 0.000 0.476 158 Q N 2.099 121.958 119.800 0.099 0.000 2.495 158 Q HA 0.715 5.055 4.340 -0.000 0.000 0.287 158 Q C -1.768 174.323 176.000 0.152 0.000 1.078 158 Q CA -0.818 55.065 55.803 0.133 0.000 0.793 158 Q CB 2.018 30.876 28.738 0.201 0.000 1.459 158 Q HN 0.540 nan 8.270 nan 0.000 0.422 159 F N 2.607 122.513 119.950 -0.074 0.000 2.831 159 F HA 0.635 5.162 4.527 -0.000 0.000 0.346 159 F C -2.046 173.762 175.800 0.013 0.000 1.224 159 F CA -0.413 57.525 58.000 -0.104 0.000 1.048 159 F CB 1.039 40.001 39.000 -0.062 0.000 1.339 159 F HN 0.672 nan 8.300 nan 0.000 0.514 160 W N 3.597 124.562 121.300 -0.558 0.000 3.066 160 W HA 0.585 5.245 4.660 -0.000 0.000 0.330 160 W C 0.224 176.453 176.519 -0.483 0.000 1.253 160 W CA -1.278 55.703 57.345 -0.607 0.000 1.187 160 W CB 0.975 29.939 29.460 -0.827 0.000 1.434 160 W HN 1.146 nan 8.180 nan 0.000 0.572 161 G N 0.673 109.338 108.800 -0.224 0.000 2.217 161 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 161 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 161 G C -0.093 174.612 174.900 -0.325 0.000 0.990 161 G CA 0.239 45.231 45.100 -0.179 0.000 0.627 161 G HN 1.042 nan 8.290 nan 0.000 0.522 162 F N 0.631 120.368 119.950 -0.356 0.000 2.539 162 F HA 0.654 5.181 4.527 -0.000 0.000 0.340 162 F C 0.966 176.707 175.800 -0.099 0.000 1.185 162 F CA -1.152 56.698 58.000 -0.251 0.000 1.333 162 F CB 0.392 39.192 39.000 -0.335 0.000 1.152 162 F HN 0.214 nan 8.300 nan 0.000 0.602 163 L N 2.859 124.185 121.223 0.172 0.000 2.543 163 L HA 0.178 4.518 4.340 -0.000 0.000 0.285 163 L C -0.259 176.714 176.870 0.173 0.000 1.236 163 L CA 0.282 55.194 54.840 0.118 0.000 0.871 163 L CB 0.215 42.350 42.059 0.128 0.000 1.121 163 L HN 0.792 nan 8.230 nan 0.000 0.501 164 R N 3.574 124.120 120.500 0.078 0.000 2.575 164 R HA 0.446 4.786 4.340 -0.000 0.000 0.293 164 R C -1.453 174.896 176.300 0.082 0.000 0.983 164 R CA -0.763 55.391 56.100 0.090 0.000 0.887 164 R CB 1.829 32.127 30.300 -0.003 0.000 1.184 164 R HN 0.779 nan 8.270 nan 0.000 0.445 165 D N 0.104 120.568 120.400 0.107 0.000 3.455 165 D HA -0.055 4.584 4.640 -0.000 0.000 0.320 165 D C 0.383 176.700 176.300 0.029 0.000 1.401 165 D CA -0.638 53.408 54.000 0.078 0.000 0.982 165 D CB -0.018 40.857 40.800 0.124 0.000 1.397 165 D HN 0.375 nan 8.370 nan 0.000 0.607 166 E N -0.520 119.641 120.200 -0.065 0.000 2.512 166 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 166 E C 0.070 176.449 176.600 -0.369 0.000 1.083 166 E CA 0.578 56.841 56.400 -0.229 0.000 0.873 166 E CB -0.399 29.106 29.700 -0.324 0.000 0.897 166 E HN 0.548 nan 8.360 nan 0.000 0.514 167 Y N 0.570 120.895 120.300 0.042 0.000 2.481 167 Y HA 0.239 4.789 4.550 -0.000 0.000 0.247 167 Y C 0.579 176.511 175.900 0.054 0.000 1.151 167 Y CA -0.112 58.014 58.100 0.042 0.000 1.238 167 Y CB 0.925 39.408 38.460 0.039 0.000 1.179 167 Y HN -0.135 nan 8.280 nan 0.000 0.524 168 T N -0.058 114.602 114.554 0.176 0.000 2.875 168 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 168 T C 1.032 175.806 174.700 0.122 0.000 0.995 168 T CA 0.228 62.431 62.100 0.170 0.000 1.060 168 T CB 1.507 70.510 68.868 0.224 0.000 0.967 168 T HN 0.336 nan 8.240 nan 0.000 0.476 169 T N -0.695 113.930 114.554 0.118 0.000 3.073 169 T HA 0.193 4.543 4.350 -0.000 0.000 0.264 169 T C 0.305 175.061 174.700 0.093 0.000 0.893 169 T CA -0.452 61.698 62.100 0.083 0.000 0.863 169 T CB -0.171 68.728 68.868 0.051 0.000 1.247 169 T HN 0.304 nan 8.240 nan 0.000 0.546 170 L N 3.101 124.397 121.223 0.121 0.000 2.455 170 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 170 L C -0.076 176.951 176.870 0.261 0.000 1.174 170 L CA 0.155 55.072 54.840 0.129 0.000 0.869 170 L CB 0.241 42.329 42.059 0.049 0.000 1.130 170 L HN 0.099 nan 8.230 nan 0.000 0.474 171 K N 4.440 124.956 120.400 0.192 0.000 2.143 171 K HA 0.282 4.602 4.320 -0.000 0.000 0.272 171 K C -0.345 176.410 176.600 0.258 0.000 1.001 171 K CA -0.607 55.802 56.287 0.202 0.000 0.915 171 K CB 0.868 33.449 32.500 0.135 0.000 1.047 171 K HN 0.618 nan 8.250 nan 0.000 0.458 172 E N 0.911 121.229 120.200 0.196 0.000 2.398 172 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 172 E C -0.209 176.382 176.600 -0.015 0.000 1.046 172 E CA 0.307 56.740 56.400 0.055 0.000 0.908 172 E CB 1.077 30.685 29.700 -0.153 0.000 0.963 172 E HN 0.336 nan 8.360 nan 0.000 0.431 173 T N 1.237 115.678 114.554 -0.188 0.000 2.903 173 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 173 T C -0.830 173.709 174.700 -0.269 0.000 1.093 173 T CA -0.639 61.445 62.100 -0.026 0.000 1.002 173 T CB 0.710 69.656 68.868 0.131 0.000 1.127 173 T HN 0.572 nan 8.240 nan 0.000 0.488 174 W N 1.494 122.895 121.300 0.169 0.000 2.714 174 W HA 0.312 4.971 4.660 -0.000 0.000 0.353 174 W C -0.163 176.434 176.519 0.130 0.000 0.999 174 W CA -0.282 57.152 57.345 0.148 0.000 1.629 174 W CB 0.723 30.195 29.460 0.020 0.000 1.106 174 W HN 0.588 nan 8.180 nan 0.000 0.545 175 D N 0.855 121.410 120.400 0.258 0.000 2.738 175 D HA 0.255 4.895 4.640 -0.000 0.000 0.218 175 D C -0.634 175.755 176.300 0.149 0.000 1.345 175 D CA 0.006 54.114 54.000 0.180 0.000 0.943 175 D CB 1.157 42.062 40.800 0.174 0.000 1.514 175 D HN 0.029 nan 8.370 nan 0.000 0.585 176 R N 1.821 122.377 120.500 0.094 0.000 2.733 176 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 176 R C -0.950 175.334 176.300 -0.028 0.000 1.029 176 R CA -0.945 55.194 56.100 0.064 0.000 0.888 176 R CB 0.692 31.052 30.300 0.101 0.000 1.251 176 R HN 0.176 nan 8.270 nan 0.000 0.464 177 I N 1.723 122.232 120.570 -0.101 0.000 2.371 177 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 177 I C -0.623 175.423 176.117 -0.119 0.000 1.028 177 I CA -0.740 60.434 61.300 -0.210 0.000 1.345 177 I CB 1.321 39.045 38.000 -0.459 0.000 1.407 177 I HN 0.400 nan 8.210 nan 0.000 0.501 178 L N 7.097 128.265 121.223 -0.092 0.000 2.294 178 L HA 0.479 4.819 4.340 -0.000 0.000 0.283 178 L C -0.322 176.588 176.870 0.068 0.000 1.015 178 L CA 0.467 55.309 54.840 0.004 0.000 0.831 178 L CB 1.312 43.389 42.059 0.030 0.000 1.217 178 L HN 0.528 nan 8.230 nan 0.000 0.420 179 S N 2.923 118.633 115.700 0.016 0.000 2.566 179 S HA 0.897 5.367 4.470 -0.000 0.000 0.298 179 S C -0.759 173.835 174.600 -0.010 0.000 1.083 179 S CA -0.251 57.954 58.200 0.008 0.000 0.978 179 S CB 1.581 64.793 63.200 0.021 0.000 1.073 179 S HN 0.795 nan 8.310 nan 0.000 0.491 180 T N 1.742 116.257 114.554 -0.065 0.000 2.770 180 T HA 0.305 4.655 4.350 -0.000 0.000 0.323 180 T C -2.522 172.114 174.700 -0.108 0.000 1.683 180 T CA -0.631 61.417 62.100 -0.086 0.000 1.024 180 T CB 1.134 69.952 68.868 -0.083 0.000 1.557 180 T HN 0.561 nan 8.240 nan 0.000 0.494 181 D N 1.882 122.239 120.400 -0.071 0.000 2.256 181 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 181 D C -0.308 175.969 176.300 -0.038 0.000 1.062 181 D CA -0.106 53.861 54.000 -0.055 0.000 0.832 181 D CB 1.940 42.720 40.800 -0.032 0.000 1.135 181 D HN 0.291 nan 8.370 nan 0.000 0.484 182 V N 2.840 122.735 119.914 -0.033 0.000 2.383 182 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 182 V C 0.224 176.341 176.094 0.039 0.000 1.036 182 V CA -0.375 61.939 62.300 0.023 0.000 0.889 182 V CB 1.541 33.383 31.823 0.032 0.000 0.985 182 V HN 0.423 nan 8.190 nan 0.000 0.459 183 D N 4.167 124.595 120.400 0.048 0.000 2.454 183 D HA 0.600 5.240 4.640 -0.000 0.000 0.247 183 D C -0.516 175.742 176.300 -0.070 0.000 1.129 183 D CA -0.061 53.941 54.000 0.003 0.000 0.877 183 D CB 1.879 42.677 40.800 -0.003 0.000 1.082 183 D HN 0.671 nan 8.370 nan 0.000 0.537 184 A N 2.705 125.456 122.820 -0.116 0.000 2.331 184 A HA 0.708 5.028 4.320 -0.000 0.000 0.320 184 A C -0.287 177.239 177.584 -0.096 0.000 1.138 184 A CA -0.486 51.363 52.037 -0.314 0.000 0.790 184 A CB 1.376 20.107 19.000 -0.449 0.000 1.206 184 A HN 0.353 nan 8.150 nan 0.000 0.470 185 T N 2.020 116.499 114.554 -0.126 0.000 2.861 185 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 185 T C -1.039 173.693 174.700 0.052 0.000 1.003 185 T CA -0.106 61.908 62.100 -0.143 0.000 0.977 185 T CB 0.747 69.527 68.868 -0.146 0.000 0.996 185 T HN 0.787 nan 8.240 nan 0.000 0.448 186 W N 2.275 123.513 121.300 -0.103 0.000 2.499 186 W HA 0.674 5.334 4.660 -0.000 0.000 0.320 186 W C -0.410 176.010 176.519 -0.167 0.000 1.010 186 W CA -1.225 56.014 57.345 -0.177 0.000 1.267 186 W CB 0.590 29.892 29.460 -0.263 0.000 1.316 186 W HN 0.586 nan 8.180 nan 0.000 0.431 187 Q N 3.204 123.003 119.800 -0.003 0.000 2.288 187 Q HA 0.290 4.629 4.340 -0.000 0.000 0.258 187 Q C -0.797 175.214 176.000 0.020 0.000 0.957 187 Q CA -0.199 55.623 55.803 0.030 0.000 0.919 187 Q CB 0.844 29.602 28.738 0.033 0.000 1.185 187 Q HN 0.610 nan 8.270 nan 0.000 0.408 188 W N 3.097 124.476 121.300 0.132 0.000 2.215 188 W HA 0.285 4.945 4.660 -0.000 0.000 0.342 188 W C 0.312 176.797 176.519 -0.057 0.000 1.237 188 W CA -0.502 56.912 57.345 0.115 0.000 1.283 188 W CB 0.520 30.174 29.460 0.324 0.000 1.131 188 W HN 0.474 nan 8.180 nan 0.000 0.606 189 K N 3.023 123.451 120.400 0.046 0.000 2.401 189 K HA -0.075 4.245 4.320 -0.000 0.000 0.278 189 K C 0.502 176.899 176.600 -0.339 0.000 1.018 189 K CA -0.375 55.827 56.287 -0.141 0.000 0.981 189 K CB 0.325 32.722 32.500 -0.173 0.000 0.933 189 K HN 0.562 nan 8.250 nan 0.000 0.477 190 N N 3.974 122.575 118.700 -0.165 0.000 2.294 190 N HA -0.105 4.635 4.740 -0.000 0.000 0.263 190 N C -1.138 174.257 175.510 -0.192 0.000 1.281 190 N CA 0.451 53.439 53.050 -0.103 0.000 0.846 190 N CB 0.141 38.619 38.487 -0.015 0.000 1.061 190 N HN 0.259 nan 8.380 nan 0.000 0.478 191 F N 1.248 121.259 119.950 0.102 0.000 2.379 191 F HA 0.129 4.656 4.527 -0.000 0.000 0.332 191 F C 1.924 177.764 175.800 0.066 0.000 1.096 191 F CA -0.554 57.505 58.000 0.098 0.000 1.105 191 F CB 1.527 40.589 39.000 0.102 0.000 1.189 191 F HN 0.563 nan 8.300 nan 0.000 0.515 192 S N 0.766 116.613 115.700 0.245 0.000 2.414 192 S HA 0.369 4.839 4.470 -0.000 0.000 0.227 192 S C 0.764 175.434 174.600 0.116 0.000 1.022 192 S CA 0.648 58.932 58.200 0.140 0.000 0.958 192 S CB -0.321 62.943 63.200 0.106 0.000 0.797 192 S HN 0.933 nan 8.310 nan 0.000 0.493 193 G N -0.505 108.372 108.800 0.127 0.000 2.489 193 G HA2 0.486 4.445 3.960 -0.000 0.000 0.305 193 G HA3 0.486 4.445 3.960 -0.000 0.000 0.305 193 G C -0.023 174.895 174.900 0.029 0.000 1.311 193 G CA -0.295 44.843 45.100 0.064 0.000 0.813 193 G HN 0.169 nan 8.290 nan 0.000 0.480 194 L N 0.136 121.352 121.223 -0.011 0.000 2.017 194 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 194 L C 3.100 179.937 176.870 -0.054 0.000 1.073 194 L CA 2.358 57.168 54.840 -0.050 0.000 0.745 194 L CB -0.190 41.839 42.059 -0.052 0.000 0.894 194 L HN 0.851 nan 8.230 nan 0.000 0.432 195 Q N 0.015 119.796 119.800 -0.031 0.000 2.133 195 Q HA -0.329 4.011 4.340 -0.000 0.000 0.208 195 Q C 1.981 177.953 176.000 -0.047 0.000 0.991 195 Q CA 2.330 58.112 55.803 -0.036 0.000 0.867 195 Q CB -0.149 28.577 28.738 -0.020 0.000 0.911 195 Q HN 0.538 nan 8.270 nan 0.000 0.417 196 E N -0.756 119.441 120.200 -0.005 0.000 2.106 196 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 196 E C 1.998 178.564 176.600 -0.057 0.000 0.984 196 E CA 1.153 57.576 56.400 0.038 0.000 0.806 196 E CB 0.190 30.035 29.700 0.240 0.000 0.750 196 E HN 0.298 nan 8.360 nan 0.000 0.458 197 V N 1.043 120.844 119.914 -0.189 0.000 2.358 197 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 197 V C 2.381 178.391 176.094 -0.140 0.000 1.047 197 V CA 1.802 63.882 62.300 -0.368 0.000 1.035 197 V CB -0.487 31.112 31.823 -0.373 0.000 0.658 197 V HN 0.243 nan 8.190 nan 0.000 0.452 198 R N 0.821 121.255 120.500 -0.111 0.000 2.105 198 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 198 R C 2.491 178.734 176.300 -0.095 0.000 1.135 198 R CA 1.762 57.817 56.100 -0.075 0.000 0.967 198 R CB -0.505 29.754 30.300 -0.068 0.000 0.861 198 R HN 0.710 nan 8.270 nan 0.000 0.442 199 S N -0.901 114.698 115.700 -0.168 0.000 2.481 199 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 199 S C 1.030 175.439 174.600 -0.318 0.000 0.996 199 S CA 0.824 58.874 58.200 -0.251 0.000 0.942 199 S CB -0.163 62.840 63.200 -0.330 0.000 0.768 199 S HN 0.491 nan 8.310 nan 0.000 0.520 200 H N -0.380 118.613 119.070 -0.129 0.000 2.528 200 H HA 0.434 4.990 4.556 -0.000 0.000 0.282 200 H C 1.397 176.450 175.328 -0.458 0.000 1.097 200 H CA -0.142 55.745 56.048 -0.268 0.000 1.121 200 H CB 0.496 30.071 29.762 -0.312 0.000 1.590 200 H HN 0.146 nan 8.280 nan 0.000 0.553 201 V N 1.826 121.691 119.914 -0.083 0.000 2.278 201 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 201 V C -0.547 175.551 176.094 0.006 0.000 1.062 201 V CA 2.114 64.453 62.300 0.065 0.000 1.038 201 V CB -0.874 30.992 31.823 0.072 0.000 0.646 201 V HN 0.416 nan 8.190 nan 0.000 0.447 202 P HA -0.131 nan 4.420 nan 0.000 0.222 202 P C 1.411 178.718 177.300 0.011 0.000 1.147 202 P CA 1.272 64.382 63.100 0.017 0.000 0.790 202 P CB -0.079 31.632 31.700 0.018 0.000 0.780 203 K N -1.771 118.558 120.400 -0.119 0.000 2.228 203 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 203 K C 1.715 178.378 176.600 0.105 0.000 1.051 203 K CA 0.950 57.209 56.287 -0.047 0.000 0.960 203 K CB -0.438 32.010 32.500 -0.088 0.000 0.743 203 K HN 0.112 nan 8.250 nan 0.000 0.458 204 F N 2.136 122.197 119.950 0.185 0.000 2.075 204 F HA -0.190 4.336 4.527 -0.000 0.000 0.297 204 F C 1.994 178.020 175.800 0.377 0.000 1.113 204 F CA 1.274 59.433 58.000 0.264 0.000 1.218 204 F CB -0.693 38.319 39.000 0.020 0.000 0.984 204 F HN -0.005 nan 8.300 nan 0.000 0.472 205 D N -0.035 120.628 120.400 0.437 0.000 2.117 205 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 205 D C 2.355 178.918 176.300 0.439 0.000 0.982 205 D CA 1.429 55.673 54.000 0.406 0.000 0.828 205 D CB -0.670 40.292 40.800 0.270 0.000 0.967 205 D HN 0.175 nan 8.370 nan 0.000 0.464 206 A N 0.221 123.221 122.820 0.301 0.000 1.865 206 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 206 A C 2.347 180.036 177.584 0.174 0.000 1.191 206 A CA 2.379 54.538 52.037 0.204 0.000 0.623 206 A CB -1.089 17.991 19.000 0.134 0.000 0.826 206 A HN 0.242 nan 8.150 nan 0.000 0.444 207 T N -1.544 113.153 114.554 0.239 0.000 2.759 207 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 207 T C 1.454 176.130 174.700 -0.040 0.000 1.042 207 T CA 1.602 63.752 62.100 0.084 0.000 1.140 207 T CB -0.363 68.643 68.868 0.229 0.000 0.864 207 T HN 0.757 nan 8.240 nan 0.000 0.455 208 W N 2.220 123.615 121.300 0.158 0.000 2.354 208 W HA -0.015 4.645 4.660 -0.000 0.000 0.315 208 W C 2.576 179.108 176.519 0.022 0.000 1.206 208 W CA 1.068 58.534 57.345 0.203 0.000 1.290 208 W CB -0.817 28.908 29.460 0.442 0.000 1.152 208 W HN 0.219 nan 8.180 nan 0.000 0.489 209 A N 0.131 122.883 122.820 -0.114 0.000 1.917 209 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 209 A C 1.936 179.286 177.584 -0.390 0.000 1.182 209 A CA 2.835 54.627 52.037 -0.408 0.000 0.633 209 A CB -1.475 17.512 19.000 -0.021 0.000 0.819 209 A HN 0.380 nan 8.150 nan 0.000 0.448 210 T N 0.085 114.481 114.554 -0.264 0.000 2.674 210 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 210 T C 2.279 176.769 174.700 -0.351 0.000 1.039 210 T CA 1.806 63.752 62.100 -0.257 0.000 1.150 210 T CB -0.580 68.162 68.868 -0.211 0.000 0.864 210 T HN 0.648 nan 8.240 nan 0.000 0.427 211 A N 1.584 124.089 122.820 -0.525 0.000 1.917 211 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 211 A C 2.288 179.650 177.584 -0.370 0.000 1.182 211 A CA 2.102 53.793 52.037 -0.576 0.000 0.633 211 A CB -0.632 17.663 19.000 -1.175 0.000 0.819 211 A HN 0.436 nan 8.150 nan 0.000 0.448 212 R N -0.439 119.776 120.500 -0.475 0.000 2.066 212 R HA -0.156 4.183 4.340 -0.000 0.000 0.232 212 R C 2.320 178.480 176.300 -0.233 0.000 1.131 212 R CA 1.654 57.532 56.100 -0.370 0.000 0.955 212 R CB -0.332 29.586 30.300 -0.636 0.000 0.851 212 R HN 0.746 nan 8.270 nan 0.000 0.432 213 E N -0.022 120.029 120.200 -0.249 0.000 2.085 213 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 213 E C 1.842 178.382 176.600 -0.100 0.000 0.994 213 E CA 1.579 57.888 56.400 -0.151 0.000 0.801 213 E CB 0.058 29.672 29.700 -0.144 0.000 0.743 213 E HN 0.222 nan 8.360 nan 0.000 0.453 214 V N 0.840 120.686 119.914 -0.114 0.000 2.343 214 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 214 V C 2.411 178.487 176.094 -0.029 0.000 1.051 214 V CA 2.149 64.405 62.300 -0.074 0.000 1.036 214 V CB -0.617 31.150 31.823 -0.094 0.000 0.654 214 V HN 0.393 nan 8.190 nan 0.000 0.451 215 T N 0.140 114.687 114.554 -0.011 0.000 2.746 215 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 215 T C 1.843 176.575 174.700 0.054 0.000 1.039 215 T CA 1.261 63.391 62.100 0.051 0.000 1.142 215 T CB -0.241 68.693 68.868 0.109 0.000 0.866 215 T HN 0.130 nan 8.240 nan 0.000 0.444 216 L N 1.171 122.406 121.223 0.020 0.000 2.027 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 216 L C 2.365 179.293 176.870 0.095 0.000 1.074 216 L CA 1.678 56.549 54.840 0.052 0.000 0.745 216 L CB -0.884 41.177 42.059 0.004 0.000 0.898 216 L HN 0.185 nan 8.230 nan 0.000 0.433 217 K N -1.048 119.374 120.400 0.038 0.000 1.985 217 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 217 K C 1.962 178.579 176.600 0.028 0.000 1.047 217 K CA 1.952 58.253 56.287 0.023 0.000 0.932 217 K CB -0.171 32.324 32.500 -0.008 0.000 0.716 217 K HN 0.205 nan 8.250 nan 0.000 0.439 218 T N 0.834 115.402 114.554 0.022 0.000 2.803 218 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 218 T C 1.336 176.051 174.700 0.026 0.000 1.052 218 T CA 1.451 63.556 62.100 0.007 0.000 1.136 218 T CB -0.316 68.543 68.868 -0.015 0.000 0.864 218 T HN 0.313 nan 8.240 nan 0.000 0.467 219 F N 1.845 121.763 119.950 -0.054 0.000 2.128 219 F HA 0.154 4.680 4.527 -0.000 0.000 0.295 219 F C 2.370 178.147 175.800 -0.038 0.000 1.100 219 F CA 0.927 58.896 58.000 -0.050 0.000 1.260 219 F CB -0.581 38.392 39.000 -0.044 0.000 1.009 219 F HN 0.120 nan 8.300 nan 0.000 0.476 220 A N -0.022 122.761 122.820 -0.062 0.000 1.898 220 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 220 A C 2.090 179.582 177.584 -0.155 0.000 1.181 220 A CA 1.783 53.739 52.037 -0.136 0.000 0.620 220 A CB -0.716 18.298 19.000 0.024 0.000 0.819 220 A HN 0.554 nan 8.150 nan 0.000 0.442 221 E N -0.449 119.694 120.200 -0.097 0.000 2.250 221 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 221 E C -0.159 176.391 176.600 -0.085 0.000 0.986 221 E CA 0.114 56.470 56.400 -0.074 0.000 0.849 221 E CB 0.017 29.694 29.700 -0.040 0.000 0.797 221 E HN 0.574 nan 8.360 nan 0.000 0.482 222 D N 1.619 121.955 120.400 -0.107 0.000 2.349 222 D HA -0.044 4.596 4.640 -0.000 0.000 0.266 222 D C -0.325 175.915 176.300 -0.099 0.000 1.293 222 D CA 0.028 53.975 54.000 -0.088 0.000 0.926 222 D CB 0.235 40.988 40.800 -0.078 0.000 1.090 222 D HN -0.125 nan 8.370 nan 0.000 0.502 223 N N 2.981 121.652 118.700 -0.049 0.000 2.466 223 N HA -0.028 4.712 4.740 -0.000 0.000 0.263 223 N C -0.907 174.602 175.510 -0.001 0.000 1.178 223 N CA 0.003 53.040 53.050 -0.022 0.000 0.983 223 N CB 0.321 38.819 38.487 0.018 0.000 1.331 223 N HN 0.321 nan 8.380 nan 0.000 0.500 224 S N 2.264 117.949 115.700 -0.026 0.000 2.616 224 S HA 0.631 5.101 4.470 -0.000 0.000 0.277 224 S C 0.669 175.280 174.600 0.019 0.000 1.234 224 S CA -0.297 57.895 58.200 -0.015 0.000 1.028 224 S CB 1.454 64.626 63.200 -0.046 0.000 0.988 224 S HN 0.501 nan 8.310 nan 0.000 0.522 225 A N 2.140 124.954 122.820 -0.011 0.000 2.508 225 A HA 0.554 4.874 4.320 -0.000 0.000 0.250 225 A C 0.388 177.924 177.584 -0.081 0.000 1.208 225 A CA 0.315 52.304 52.037 -0.079 0.000 0.960 225 A CB -0.069 18.812 19.000 -0.199 0.000 1.099 225 A HN 1.497 nan 8.150 nan 0.000 0.542 226 S N -1.124 114.558 115.700 -0.030 0.000 2.584 226 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 226 S C 0.416 175.007 174.600 -0.014 0.000 1.162 226 S CA 0.050 58.254 58.200 0.006 0.000 0.951 226 S CB 0.941 64.127 63.200 -0.025 0.000 1.108 226 S HN 0.294 nan 8.310 nan 0.000 0.464 227 V N 3.799 123.699 119.914 -0.023 0.000 2.332 227 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 227 V C 2.636 178.720 176.094 -0.017 0.000 1.055 227 V CA 2.523 64.810 62.300 -0.023 0.000 1.038 227 V CB -0.946 30.855 31.823 -0.037 0.000 0.651 227 V HN 0.926 nan 8.190 nan 0.000 0.450 228 Q N 0.282 120.075 119.800 -0.012 0.000 2.096 228 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 228 Q C 2.314 178.323 176.000 0.015 0.000 0.993 228 Q CA 2.386 58.191 55.803 0.003 0.000 0.862 228 Q CB -0.829 27.907 28.738 -0.003 0.000 0.915 228 Q HN 0.671 nan 8.270 nan 0.000 0.416 229 A N -0.271 122.543 122.820 -0.009 0.000 1.933 229 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 229 A C 2.250 179.851 177.584 0.029 0.000 1.175 229 A CA 1.932 53.968 52.037 -0.002 0.000 0.628 229 A CB -0.921 18.057 19.000 -0.036 0.000 0.814 229 A HN 0.434 nan 8.150 nan 0.000 0.444 230 T N 1.090 115.640 114.554 -0.006 0.000 2.777 230 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 230 T C 2.007 176.660 174.700 -0.079 0.000 1.040 230 T CA 1.892 63.976 62.100 -0.027 0.000 1.141 230 T CB -0.447 68.407 68.868 -0.023 0.000 0.868 230 T HN 0.725 nan 8.240 nan 0.000 0.444 231 M N -0.161 119.371 119.600 -0.114 0.000 2.229 231 M HA 0.022 4.502 4.480 -0.000 0.000 0.264 231 M C 2.260 178.439 176.300 -0.203 0.000 1.063 231 M CA 1.619 56.736 55.300 -0.305 0.000 1.114 231 M CB -0.992 31.437 32.600 -0.285 0.000 1.387 231 M HN 0.169 nan 8.290 nan 0.000 0.420 232 Y N 2.189 122.409 120.300 -0.133 0.000 2.224 232 Y HA -0.143 4.406 4.550 -0.000 0.000 0.289 232 Y C 2.167 178.024 175.900 -0.073 0.000 1.146 232 Y CA 1.791 59.849 58.100 -0.071 0.000 1.182 232 Y CB -0.094 38.340 38.460 -0.043 0.000 0.983 232 Y HN 0.198 nan 8.280 nan 0.000 0.524 233 K N -0.472 119.959 120.400 0.051 0.000 2.097 233 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 233 K C 2.071 178.607 176.600 -0.106 0.000 1.050 233 K CA 1.849 58.131 56.287 -0.009 0.000 0.938 233 K CB -0.257 32.250 32.500 0.010 0.000 0.718 233 K HN 0.404 nan 8.250 nan 0.000 0.442 234 M N 0.609 120.109 119.600 -0.166 0.000 2.086 234 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 234 M C 2.440 178.694 176.300 -0.078 0.000 1.067 234 M CA 1.649 56.849 55.300 -0.166 0.000 1.116 234 M CB -0.348 32.014 32.600 -0.395 0.000 1.348 234 M HN 0.215 nan 8.290 nan 0.000 0.407 235 A N 0.140 122.902 122.820 -0.097 0.000 1.865 235 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 235 A C 1.955 179.442 177.584 -0.162 0.000 1.191 235 A CA 1.949 53.962 52.037 -0.040 0.000 0.623 235 A CB -0.894 18.046 19.000 -0.100 0.000 0.826 235 A HN 0.517 nan 8.150 nan 0.000 0.444 236 E N -0.566 119.461 120.200 -0.287 0.000 2.048 236 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 236 E C 2.334 178.849 176.600 -0.142 0.000 1.021 236 E CA 1.938 58.191 56.400 -0.246 0.000 0.825 236 E CB -0.279 29.280 29.700 -0.234 0.000 0.756 236 E HN 0.756 nan 8.360 nan 0.000 0.454 237 Q N 0.115 119.846 119.800 -0.115 0.000 2.096 237 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 237 Q C 2.317 178.249 176.000 -0.113 0.000 0.982 237 Q CA 1.232 56.978 55.803 -0.095 0.000 0.850 237 Q CB -0.172 28.517 28.738 -0.082 0.000 0.901 237 Q HN 0.339 nan 8.270 nan 0.000 0.422 238 I N 0.470 120.963 120.570 -0.128 0.000 2.142 238 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 238 I C 2.066 178.079 176.117 -0.174 0.000 1.078 238 I CA 1.190 62.384 61.300 -0.176 0.000 1.343 238 I CB -0.182 37.703 38.000 -0.191 0.000 1.046 238 I HN 0.193 nan 8.210 nan 0.000 0.405 239 L N 0.202 121.338 121.223 -0.145 0.000 2.187 239 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 239 L C 2.585 179.389 176.870 -0.110 0.000 1.100 239 L CA 1.161 55.923 54.840 -0.131 0.000 0.765 239 L CB -0.688 41.303 42.059 -0.114 0.000 0.904 239 L HN 0.274 nan 8.230 nan 0.000 0.437 240 A N -0.317 122.442 122.820 -0.101 0.000 1.975 240 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 240 A C 2.350 179.888 177.584 -0.077 0.000 1.170 240 A CA 0.616 52.606 52.037 -0.077 0.000 0.656 240 A CB -0.168 18.793 19.000 -0.066 0.000 0.821 240 A HN 0.276 nan 8.150 nan 0.000 0.449 241 R N -1.260 119.181 120.500 -0.097 0.000 2.200 241 R HA 0.044 4.384 4.340 -0.000 0.000 0.208 241 R C 0.253 176.497 176.300 -0.094 0.000 1.033 241 R CA 0.661 56.705 56.100 -0.092 0.000 1.000 241 R CB 0.030 30.265 30.300 -0.109 0.000 0.906 241 R HN 0.479 nan 8.270 nan 0.000 0.462 242 Q N 0.299 120.025 119.800 -0.125 0.000 2.290 242 Q HA 0.096 4.436 4.340 -0.000 0.000 0.269 242 Q C -0.026 175.906 176.000 -0.115 0.000 1.016 242 Q CA -0.228 55.501 55.803 -0.124 0.000 0.754 242 Q CB 2.028 30.643 28.738 -0.206 0.000 1.247 242 Q HN -0.211 nan 8.270 nan 0.000 0.451 243 Q N 3.123 122.883 119.800 -0.065 0.000 2.123 243 Q HA 0.034 4.374 4.340 -0.000 0.000 0.199 243 Q C 0.823 176.789 176.000 -0.058 0.000 0.966 243 Q CA 1.151 56.923 55.803 -0.053 0.000 0.845 243 Q CB 0.131 28.854 28.738 -0.025 0.000 0.907 243 Q HN 0.749 nan 8.270 nan 0.000 0.439 244 L N 0.344 121.545 121.223 -0.037 0.000 2.456 244 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 244 L C 0.251 177.090 176.870 -0.052 0.000 1.148 244 L CA 0.744 55.591 54.840 0.012 0.000 0.825 244 L CB -0.715 41.466 42.059 0.203 0.000 0.937 244 L HN 0.208 nan 8.230 nan 0.000 0.450 245 I N -0.183 120.263 120.570 -0.208 0.000 2.441 245 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 245 I C 1.520 177.556 176.117 -0.135 0.000 1.049 245 I CA 0.281 61.414 61.300 -0.277 0.000 1.381 245 I CB 1.085 38.874 38.000 -0.352 0.000 1.409 245 I HN 0.209 nan 8.210 nan 0.000 0.523 246 E N 2.936 123.081 120.200 -0.091 0.000 2.162 246 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 246 E C 0.119 176.694 176.600 -0.043 0.000 0.953 246 E CA 0.748 57.117 56.400 -0.051 0.000 0.849 246 E CB 0.598 30.283 29.700 -0.025 0.000 0.810 246 E HN 0.800 nan 8.360 nan 0.000 0.470 247 T N -1.940 112.593 114.554 -0.035 0.000 2.896 247 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 247 T C -0.686 174.011 174.700 -0.004 0.000 1.108 247 T CA -0.886 61.204 62.100 -0.018 0.000 1.004 247 T CB 2.242 71.109 68.868 -0.001 0.000 1.159 247 T HN -0.178 nan 8.240 nan 0.000 0.499 248 V N 1.379 121.298 119.914 0.008 0.000 2.531 248 V HA 0.634 4.754 4.120 -0.000 0.000 0.301 248 V C -0.443 175.682 176.094 0.051 0.000 1.034 248 V CA -0.676 61.646 62.300 0.036 0.000 0.865 248 V CB 1.561 33.407 31.823 0.039 0.000 0.995 248 V HN 1.066 nan 8.190 nan 0.000 0.424 249 E N 3.087 123.293 120.200 0.008 0.000 2.222 249 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 249 E C -2.013 174.547 176.600 -0.066 0.000 0.884 249 E CA -0.539 55.874 56.400 0.021 0.000 0.764 249 E CB 1.967 31.667 29.700 0.000 0.000 1.169 249 E HN 0.613 nan 8.360 nan 0.000 0.413 250 Y N 1.080 121.402 120.300 0.036 0.000 2.524 250 Y HA 0.431 4.981 4.550 -0.000 0.000 0.344 250 Y C -0.294 175.618 175.900 0.021 0.000 1.012 250 Y CA -0.567 57.554 58.100 0.034 0.000 1.068 250 Y CB 2.562 41.040 38.460 0.030 0.000 1.249 250 Y HN 0.382 nan 8.280 nan 0.000 0.468 251 S N 3.778 119.583 115.700 0.175 0.000 2.673 251 S HA 0.486 4.956 4.470 -0.000 0.000 0.256 251 S C -2.102 172.548 174.600 0.084 0.000 1.141 251 S CA -0.600 57.656 58.200 0.094 0.000 1.109 251 S CB 0.063 63.286 63.200 0.040 0.000 1.101 251 S HN 0.477 nan 8.310 nan 0.000 0.471 252 L N 6.130 127.393 121.223 0.068 0.000 2.276 252 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 252 L C -2.536 174.329 176.870 -0.008 0.000 1.024 252 L CA -1.971 52.888 54.840 0.031 0.000 0.826 252 L CB 1.268 43.343 42.059 0.026 0.000 1.211 252 L HN 0.440 nan 8.230 nan 0.000 0.422 253 P HA 0.190 nan 4.420 nan 0.000 0.273 253 P C 0.020 177.271 177.300 -0.081 0.000 1.531 253 P CA -0.155 62.918 63.100 -0.046 0.000 1.027 253 P CB 0.307 31.986 31.700 -0.036 0.000 1.387 254 N N 3.152 121.778 118.700 -0.122 0.000 2.431 254 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 254 N C 0.091 175.396 175.510 -0.341 0.000 1.184 254 N CA -0.372 52.561 53.050 -0.196 0.000 0.943 254 N CB -0.225 38.134 38.487 -0.213 0.000 1.080 254 N HN 0.217 nan 8.380 nan 0.000 0.477 255 K N 2.385 122.667 120.400 -0.197 0.000 2.297 255 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 255 K C -0.507 176.047 176.600 -0.075 0.000 1.053 255 K CA -0.325 55.880 56.287 -0.137 0.000 0.940 255 K CB 0.556 33.080 32.500 0.040 0.000 1.019 255 K HN 0.678 nan 8.250 nan 0.000 0.475 256 H N 2.378 121.509 119.070 0.102 0.000 2.502 256 H HA 0.160 4.715 4.556 -0.000 0.000 0.327 256 H C -0.737 174.691 175.328 0.166 0.000 1.099 256 H CA -0.177 55.986 56.048 0.192 0.000 1.323 256 H CB 0.699 30.575 29.762 0.190 0.000 1.450 256 H HN 0.461 nan 8.280 nan 0.000 0.502 257 Y N 2.615 123.077 120.300 0.270 0.000 2.447 257 Y HA 0.154 4.704 4.550 -0.000 0.000 0.325 257 Y C -0.339 175.896 175.900 0.559 0.000 0.976 257 Y CA -0.761 57.485 58.100 0.243 0.000 1.280 257 Y CB 0.292 38.781 38.460 0.048 0.000 1.104 257 Y HN 0.404 nan 8.280 nan 0.000 0.486 258 F N 1.338 121.485 119.950 0.329 0.000 2.410 258 F HA 0.248 4.775 4.527 -0.000 0.000 0.334 258 F C 0.912 176.937 175.800 0.375 0.000 1.134 258 F CA -1.367 56.810 58.000 0.296 0.000 1.227 258 F CB 0.650 39.740 39.000 0.151 0.000 1.194 258 F HN 0.398 nan 8.300 nan 0.000 0.571 259 E N 1.452 121.880 120.200 0.381 0.000 2.343 259 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 259 E C -0.737 175.885 176.600 0.036 0.000 1.047 259 E CA -0.357 56.067 56.400 0.039 0.000 0.874 259 E CB 1.010 30.717 29.700 0.013 0.000 1.033 259 E HN 0.335 nan 8.360 nan 0.000 0.409 260 I N 2.838 123.364 120.570 -0.073 0.000 2.328 260 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 260 I C -0.259 175.879 176.117 0.035 0.000 1.012 260 I CA -0.772 60.544 61.300 0.027 0.000 1.195 260 I CB 1.073 39.097 38.000 0.039 0.000 1.350 260 I HN 0.385 nan 8.210 nan 0.000 0.464 261 D N 7.055 127.517 120.400 0.104 0.000 2.358 261 D HA 0.154 4.794 4.640 -0.000 0.000 0.258 261 D C 0.334 176.773 176.300 0.231 0.000 1.223 261 D CA 0.397 54.479 54.000 0.137 0.000 0.886 261 D CB 1.052 41.952 40.800 0.166 0.000 1.120 261 D HN 0.470 nan 8.370 nan 0.000 0.482 262 L N 2.685 123.931 121.223 0.039 0.000 2.858 262 L HA 0.023 4.363 4.340 -0.000 0.000 0.251 262 L C 2.198 178.804 176.870 -0.440 0.000 1.149 262 L CA -0.064 54.632 54.840 -0.240 0.000 0.955 262 L CB 0.135 42.067 42.059 -0.210 0.000 1.289 262 L HN 0.344 nan 8.230 nan 0.000 0.542 263 S N 0.603 116.218 115.700 -0.142 0.000 2.402 263 S HA -0.231 4.239 4.470 -0.000 0.000 0.233 263 S C 1.757 176.294 174.600 -0.105 0.000 1.030 263 S CA 1.170 59.312 58.200 -0.097 0.000 1.003 263 S CB -0.749 62.457 63.200 0.011 0.000 0.813 263 S HN 0.702 nan 8.310 nan 0.000 0.477 264 W N 2.100 123.432 121.300 0.053 0.000 2.480 264 W HA 0.037 4.697 4.660 -0.000 0.000 0.257 264 W C 0.694 177.267 176.519 0.090 0.000 1.235 264 W CA 0.699 58.077 57.345 0.056 0.000 1.218 264 W CB -1.106 28.386 29.460 0.054 0.000 1.131 264 W HN 0.527 nan 8.180 nan 0.000 0.606 265 H N 1.717 120.295 119.070 -0.820 0.000 2.725 265 H HA 0.240 4.796 4.556 -0.000 0.000 0.283 265 H C 0.549 175.648 175.328 -0.381 0.000 1.110 265 H CA -0.713 54.901 56.048 -0.723 0.000 1.289 265 H CB -0.059 28.879 29.762 -1.373 0.000 1.400 265 H HN -0.044 nan 8.280 nan 0.000 0.493 266 K N 3.660 123.795 120.400 -0.441 0.000 3.071 266 K HA -0.193 4.127 4.320 -0.000 0.000 0.265 266 K C 0.790 177.276 176.600 -0.189 0.000 1.060 266 K CA 0.704 56.798 56.287 -0.323 0.000 0.767 266 K CB -1.764 30.486 32.500 -0.416 0.000 1.241 266 K HN 1.123 nan 8.250 nan 0.000 0.486 267 G N 0.524 109.235 108.800 -0.148 0.000 2.361 267 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.294 267 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.294 267 G C 0.160 175.001 174.900 -0.099 0.000 1.004 267 G CA 0.341 45.384 45.100 -0.095 0.000 0.870 267 G HN 0.263 nan 8.290 nan 0.000 0.510 268 L N 0.129 121.268 121.223 -0.139 0.000 2.540 268 L HA 0.226 4.566 4.340 -0.000 0.000 0.276 268 L C 0.591 177.408 176.870 -0.089 0.000 1.212 268 L CA 0.381 55.155 54.840 -0.111 0.000 0.893 268 L CB 0.730 42.710 42.059 -0.132 0.000 1.138 268 L HN 0.297 nan 8.230 nan 0.000 0.491 269 Q N 3.909 123.673 119.800 -0.059 0.000 2.398 269 Q HA 0.215 4.555 4.340 -0.000 0.000 0.251 269 Q C -0.071 175.903 176.000 -0.044 0.000 0.999 269 Q CA 0.044 55.822 55.803 -0.041 0.000 0.874 269 Q CB 0.932 29.654 28.738 -0.026 0.000 1.215 269 Q HN 0.557 nan 8.270 nan 0.000 0.470 270 N N 0.889 119.558 118.700 -0.052 0.000 2.184 270 N HA -0.002 4.738 4.740 -0.000 0.000 0.234 270 N C -0.832 174.618 175.510 -0.099 0.000 1.282 270 N CA 0.122 53.125 53.050 -0.079 0.000 0.877 270 N CB 0.927 39.355 38.487 -0.098 0.000 1.184 270 N HN 0.484 nan 8.380 nan 0.000 0.510 271 T N -3.558 110.968 114.554 -0.046 0.000 2.940 271 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 271 T C 1.052 175.765 174.700 0.021 0.000 1.033 271 T CA -0.013 62.073 62.100 -0.023 0.000 1.033 271 T CB 1.680 70.551 68.868 0.005 0.000 1.079 271 T HN 0.221 nan 8.240 nan 0.000 0.496 272 G N 2.056 110.893 108.800 0.062 0.000 2.622 272 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.307 272 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.307 272 G C 0.827 175.788 174.900 0.100 0.000 1.226 272 G CA 0.867 46.025 45.100 0.096 0.000 0.997 272 G HN 1.055 nan 8.290 nan 0.000 0.551 273 K N 0.890 121.337 120.400 0.078 0.000 2.209 273 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 273 K C 2.115 178.752 176.600 0.062 0.000 1.048 273 K CA 1.968 58.297 56.287 0.071 0.000 0.940 273 K CB -0.306 32.222 32.500 0.047 0.000 0.729 273 K HN 0.514 nan 8.250 nan 0.000 0.451 274 N N -0.173 118.553 118.700 0.043 0.000 2.336 274 N HA 0.108 4.848 4.740 -0.000 0.000 0.189 274 N C -0.696 174.820 175.510 0.011 0.000 1.113 274 N CA -0.004 53.060 53.050 0.024 0.000 0.858 274 N CB 0.679 39.169 38.487 0.005 0.000 0.970 274 N HN 0.106 nan 8.380 nan 0.000 0.471 275 A N 0.885 123.716 122.820 0.019 0.000 2.522 275 A HA 0.049 4.369 4.320 -0.000 0.000 0.256 275 A C 0.731 178.340 177.584 0.041 0.000 1.086 275 A CA 0.370 52.362 52.037 -0.076 0.000 0.763 275 A CB 0.217 19.176 19.000 -0.069 0.000 1.024 275 A HN 0.327 nan 8.150 nan 0.000 0.502 276 E N 1.518 121.693 120.200 -0.042 0.000 2.475 276 E HA 0.143 4.493 4.350 -0.000 0.000 0.205 276 E C -0.645 176.047 176.600 0.152 0.000 0.822 276 E CA 0.149 56.615 56.400 0.110 0.000 1.240 276 E CB 0.821 30.555 29.700 0.057 0.000 1.222 276 E HN 0.473 nan 8.360 nan 0.000 0.581 277 V N 2.543 122.434 119.914 -0.038 0.000 2.370 277 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 277 V C -0.890 175.137 176.094 -0.113 0.000 1.023 277 V CA -0.319 62.003 62.300 0.038 0.000 0.857 277 V CB 0.557 32.392 31.823 0.019 0.000 0.985 277 V HN 0.046 nan 8.190 nan 0.000 0.443 278 F N 2.284 122.319 119.950 0.141 0.000 2.594 278 F HA 0.817 5.344 4.527 -0.000 0.000 0.335 278 F C 0.461 176.343 175.800 0.137 0.000 1.058 278 F CA -0.979 57.128 58.000 0.179 0.000 0.981 278 F CB 1.734 40.895 39.000 0.269 0.000 1.289 278 F HN 0.445 nan 8.300 nan 0.000 0.490 279 A N 2.333 125.339 122.820 0.311 0.000 2.293 279 A HA 0.680 5.000 4.320 -0.000 0.000 0.312 279 A C -2.794 174.773 177.584 -0.028 0.000 1.309 279 A CA -1.757 50.351 52.037 0.118 0.000 0.839 279 A CB 0.019 19.076 19.000 0.094 0.000 1.155 279 A HN 0.340 nan 8.150 nan 0.000 0.501 280 P HA 0.138 nan 4.420 nan 0.000 0.267 280 P C -0.655 176.407 177.300 -0.397 0.000 1.205 280 P CA 0.282 63.039 63.100 -0.571 0.000 0.765 280 P CB 0.623 31.958 31.700 -0.608 0.000 0.828 281 Q N 1.716 121.251 119.800 -0.441 0.000 2.290 281 Q HA 0.241 4.581 4.340 -0.000 0.000 0.259 281 Q C 0.756 176.609 176.000 -0.244 0.000 0.941 281 Q CA -0.159 55.423 55.803 -0.369 0.000 0.912 281 Q CB 1.412 29.829 28.738 -0.536 0.000 1.244 281 Q HN 0.370 nan 8.270 nan 0.000 0.441 282 S N 1.646 117.239 115.700 -0.178 0.000 2.414 282 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 282 S C 0.179 174.727 174.600 -0.086 0.000 1.022 282 S CA 1.018 59.146 58.200 -0.120 0.000 0.958 282 S CB 0.097 63.242 63.200 -0.092 0.000 0.797 282 S HN 0.793 nan 8.310 nan 0.000 0.493 283 D N -0.602 119.749 120.400 -0.083 0.000 2.648 283 D HA 0.469 5.109 4.640 -0.000 0.000 0.244 283 D C -3.067 173.210 176.300 -0.038 0.000 1.244 283 D CA -1.447 52.529 54.000 -0.041 0.000 0.772 283 D CB 0.450 41.232 40.800 -0.030 0.000 1.379 283 D HN -0.105 nan 8.370 nan 0.000 0.428 284 P HA 0.376 nan 4.420 nan 0.000 0.312 284 P C -0.983 176.380 177.300 0.105 0.000 1.308 284 P CA -0.627 62.497 63.100 0.040 0.000 0.743 284 P CB 0.304 32.031 31.700 0.045 0.000 1.364 285 N N -2.637 116.122 118.700 0.098 0.000 2.396 285 N HA 0.325 5.065 4.740 -0.000 0.000 0.275 285 N C -0.561 175.001 175.510 0.086 0.000 1.218 285 N CA -0.684 52.418 53.050 0.086 0.000 0.812 285 N CB 1.448 39.911 38.487 -0.040 0.000 1.592 285 N HN 0.450 nan 8.380 nan 0.000 0.480 286 G N -0.071 108.770 108.800 0.068 0.000 2.444 286 G HA2 0.478 4.438 3.960 -0.000 0.000 0.268 286 G HA3 0.478 4.438 3.960 -0.000 0.000 0.268 286 G C -1.007 173.878 174.900 -0.025 0.000 1.203 286 G CA -0.327 44.797 45.100 0.039 0.000 0.835 286 G HN 0.429 nan 8.290 nan 0.000 0.543 287 L N 1.908 123.122 121.223 -0.015 0.000 2.404 287 L HA 0.648 4.987 4.340 -0.000 0.000 0.272 287 L C -0.908 175.956 176.870 -0.010 0.000 0.980 287 L CA -0.796 54.035 54.840 -0.014 0.000 0.836 287 L CB 1.543 43.598 42.059 -0.006 0.000 1.238 287 L HN 0.400 nan 8.230 nan 0.000 0.408 288 I N 4.793 125.360 120.570 -0.005 0.000 2.465 288 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 288 I C -0.433 175.703 176.117 0.033 0.000 1.014 288 I CA -0.274 61.030 61.300 0.007 0.000 1.093 288 I CB 1.731 39.728 38.000 -0.004 0.000 1.267 288 I HN 0.488 nan 8.210 nan 0.000 0.431 289 K N 4.936 125.359 120.400 0.039 0.000 2.482 289 K HA 0.911 5.231 4.320 -0.000 0.000 0.257 289 K C -1.461 175.181 176.600 0.070 0.000 0.969 289 K CA -0.790 55.533 56.287 0.060 0.000 0.842 289 K CB 2.590 35.115 32.500 0.042 0.000 1.359 289 K HN 0.793 nan 8.250 nan 0.000 0.441 290 C N -1.072 118.285 119.300 0.094 0.000 3.274 290 C HA 0.452 4.912 4.460 -0.000 0.000 0.415 290 C C -1.255 173.800 174.990 0.109 0.000 1.009 290 C CA -0.660 58.417 59.018 0.099 0.000 1.163 290 C CB 0.809 28.617 27.740 0.115 0.000 1.549 290 C HN 0.770 nan 8.230 nan 0.000 0.599 291 T N 3.362 117.966 114.554 0.084 0.000 2.779 291 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 291 T C -0.293 174.447 174.700 0.067 0.000 0.987 291 T CA -0.405 61.736 62.100 0.068 0.000 0.966 291 T CB 1.470 70.364 68.868 0.043 0.000 0.933 291 T HN 0.905 nan 8.240 nan 0.000 0.442 292 V N 3.119 123.062 119.914 0.048 0.000 2.378 292 V HA 0.736 4.856 4.120 -0.000 0.000 0.288 292 V C 0.742 176.830 176.094 -0.010 0.000 1.016 292 V CA -0.565 61.743 62.300 0.013 0.000 0.840 292 V CB 1.404 33.180 31.823 -0.078 0.000 0.994 292 V HN 1.033 nan 8.190 nan 0.000 0.431 293 G N 4.442 113.244 108.800 0.002 0.000 2.828 293 G HA2 0.650 4.610 3.960 -0.000 0.000 0.244 293 G HA3 0.650 4.610 3.960 -0.000 0.000 0.244 293 G C -0.566 174.324 174.900 -0.015 0.000 1.365 293 G CA -0.916 44.179 45.100 -0.008 0.000 1.041 293 G HN 0.569 nan 8.290 nan 0.000 0.560 294 R N -0.487 120.005 120.500 -0.013 0.000 2.604 294 R HA 0.546 4.886 4.340 -0.000 0.000 0.287 294 R C 0.146 176.448 176.300 0.003 0.000 0.970 294 R CA -0.424 55.669 56.100 -0.012 0.000 0.946 294 R CB 1.741 32.028 30.300 -0.021 0.000 1.127 294 R HN 0.457 nan 8.270 nan 0.000 0.473 295 S N 0.000 115.705 115.700 0.008 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.209 58.200 0.015 0.000 1.107 295 S CB 0.000 63.211 63.200 0.019 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517