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 2fxl_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 0.000 177.557 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 V N 3.760 123.638 119.914 -0.059 0.000 2.425 3 V HA 0.062 4.182 4.120 -0.000 0.000 0.276 3 V C 1.267 177.311 176.094 -0.084 0.000 1.017 3 V CA 0.738 62.972 62.300 -0.109 0.000 1.062 3 V CB 0.379 32.106 31.823 -0.160 0.000 0.997 3 V HN 0.943 nan 8.190 nan 0.000 0.476 4 K N 3.496 123.845 120.400 -0.085 0.000 2.211 4 K HA 0.419 4.739 4.320 -0.000 0.000 0.201 4 K C 0.572 177.135 176.600 -0.062 0.000 1.052 4 K CA 0.975 57.226 56.287 -0.059 0.000 0.973 4 K CB 0.481 32.952 32.500 -0.049 0.000 0.766 4 K HN 0.751 nan 8.250 nan 0.000 0.466 5 A N 0.501 123.264 122.820 -0.094 0.000 2.604 5 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 5 A C -1.850 175.651 177.584 -0.139 0.000 1.067 5 A CA -0.553 51.435 52.037 -0.080 0.000 0.683 5 A CB 1.822 20.789 19.000 -0.055 0.000 1.281 5 A HN 0.061 nan 8.150 nan 0.000 0.407 6 A N 1.348 124.115 122.820 -0.088 0.000 2.555 6 A HA 0.872 5.192 4.320 -0.000 0.000 0.297 6 A C -0.701 176.931 177.584 0.079 0.000 1.060 6 A CA -0.266 51.717 52.037 -0.091 0.000 0.710 6 A CB 1.204 20.043 19.000 -0.269 0.000 1.282 6 A HN 1.897 nan 8.150 nan 0.000 0.399 7 R N 0.575 121.163 120.500 0.147 0.000 2.680 7 R HA 0.823 5.163 4.340 -0.000 0.000 0.269 7 R C -1.497 174.964 176.300 0.269 0.000 1.026 7 R CA -0.824 55.387 56.100 0.187 0.000 0.889 7 R CB 1.342 31.692 30.300 0.083 0.000 1.241 7 R HN 1.546 nan 8.270 nan 0.000 0.463 8 Y N -1.069 119.247 120.300 0.027 0.000 2.624 8 Y HA 0.829 5.379 4.550 -0.000 0.000 0.334 8 Y C -0.675 175.185 175.900 -0.066 0.000 1.155 8 Y CA -0.150 57.950 58.100 -0.001 0.000 1.046 8 Y CB 1.548 40.018 38.460 0.016 0.000 1.316 8 Y HN 1.098 nan 8.280 nan 0.000 0.457 9 G N 2.014 110.613 108.800 -0.334 0.000 2.498 9 G HA2 0.417 4.377 3.960 -0.000 0.000 0.181 9 G HA3 0.417 4.377 3.960 -0.000 0.000 0.181 9 G C -2.102 172.693 174.900 -0.176 0.000 1.169 9 G CA -1.082 43.759 45.100 -0.433 0.000 0.992 9 G HN 0.602 nan 8.290 nan 0.000 0.490 10 K N 0.422 120.717 120.400 -0.174 0.000 2.397 10 K HA 0.640 4.959 4.320 -0.000 0.000 0.253 10 K C -1.733 174.822 176.600 -0.075 0.000 0.932 10 K CA -0.632 55.597 56.287 -0.096 0.000 0.795 10 K CB 2.020 34.463 32.500 -0.095 0.000 1.159 10 K HN 0.497 nan 8.250 nan 0.000 0.424 11 D N 1.537 121.913 120.400 -0.039 0.000 2.350 11 D HA 0.416 5.056 4.640 -0.000 0.000 0.238 11 D C -0.579 175.721 176.300 0.000 0.000 0.989 11 D CA 0.098 54.085 54.000 -0.022 0.000 0.921 11 D CB 0.847 41.638 40.800 -0.015 0.000 1.297 11 D HN 0.623 nan 8.370 nan 0.000 0.490 12 N N 0.717 119.426 118.700 0.015 0.000 2.754 12 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 12 N C -0.857 174.684 175.510 0.052 0.000 1.093 12 N CA 0.345 53.417 53.050 0.037 0.000 0.699 12 N CB -1.265 37.241 38.487 0.032 0.000 1.016 12 N HN 0.151 nan 8.380 nan 0.000 0.552 13 V N 1.572 121.513 119.914 0.046 0.000 2.387 13 V HA 0.117 4.237 4.120 -0.000 0.000 0.260 13 V C 1.195 177.362 176.094 0.122 0.000 1.054 13 V CA -0.119 62.219 62.300 0.064 0.000 0.967 13 V CB 0.498 32.314 31.823 -0.011 0.000 1.036 13 V HN 0.069 nan 8.190 nan 0.000 0.481 14 R N 3.709 124.303 120.500 0.157 0.000 2.340 14 R HA 0.643 4.983 4.340 -0.000 0.000 0.300 14 R C -0.996 175.447 176.300 0.238 0.000 1.069 14 R CA -0.411 55.794 56.100 0.176 0.000 0.984 14 R CB 1.410 31.788 30.300 0.130 0.000 1.003 14 R HN 0.509 nan 8.270 nan 0.000 0.459 15 V N 3.599 123.651 119.914 0.229 0.000 2.686 15 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 15 V C -1.268 174.967 176.094 0.235 0.000 1.065 15 V CA -1.037 61.405 62.300 0.237 0.000 0.894 15 V CB 1.556 33.495 31.823 0.194 0.000 1.004 15 V HN 0.662 nan 8.190 nan 0.000 0.424 16 Y N 3.929 124.273 120.300 0.073 0.000 2.393 16 Y HA 0.757 5.307 4.550 -0.000 0.000 0.341 16 Y C -0.387 175.529 175.900 0.026 0.000 0.988 16 Y CA -0.825 57.307 58.100 0.054 0.000 1.078 16 Y CB 1.730 40.203 38.460 0.020 0.000 1.203 16 Y HN 0.675 nan 8.280 nan 0.000 0.453 17 K N 5.499 125.692 120.400 -0.345 0.000 2.427 17 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 17 K C -2.240 174.070 176.600 -0.483 0.000 0.931 17 K CA -0.929 55.190 56.287 -0.280 0.000 0.793 17 K CB 2.102 34.528 32.500 -0.125 0.000 1.211 17 K HN 0.609 nan 8.250 nan 0.000 0.426 18 V N 4.365 124.097 119.914 -0.303 0.000 2.581 18 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 18 V C -1.196 174.911 176.094 0.023 0.000 1.041 18 V CA -0.410 61.779 62.300 -0.186 0.000 0.907 18 V CB 1.499 33.281 31.823 -0.069 0.000 0.994 18 V HN 0.905 nan 8.190 nan 0.000 0.442 19 H N 6.744 125.810 119.070 -0.006 0.000 2.481 19 H HA 0.520 5.076 4.556 0.000 0.000 0.333 19 H C -1.183 174.166 175.328 0.034 0.000 1.066 19 H CA -0.759 55.313 56.048 0.040 0.000 1.209 19 H CB 1.506 31.335 29.762 0.112 0.000 1.445 19 H HN 0.666 nan 8.280 nan 0.000 0.488 20 K N 4.413 124.474 120.400 -0.566 0.000 2.450 20 K HA 0.118 4.438 4.320 -0.000 0.000 0.257 20 K C -0.859 175.501 176.600 -0.400 0.000 0.953 20 K CA -0.880 55.212 56.287 -0.325 0.000 0.844 20 K CB 1.971 34.376 32.500 -0.158 0.000 1.103 20 K HN 0.526 nan 8.250 nan 0.000 0.429 21 D N 3.647 123.941 120.400 -0.177 0.000 2.411 21 D HA 0.035 4.675 4.640 -0.000 0.000 0.225 21 D C 0.574 176.855 176.300 -0.031 0.000 1.156 21 D CA 0.153 54.121 54.000 -0.053 0.000 0.874 21 D CB 0.711 41.562 40.800 0.085 0.000 1.034 21 D HN 0.473 nan 8.370 nan 0.000 0.502 22 E N 2.746 122.920 120.200 -0.043 0.000 2.068 22 E HA -0.277 4.073 4.350 -0.000 0.000 0.207 22 E C 1.701 178.296 176.600 -0.008 0.000 1.032 22 E CA 1.347 57.732 56.400 -0.026 0.000 0.839 22 E CB 0.174 29.860 29.700 -0.023 0.000 0.758 22 E HN 0.427 nan 8.360 nan 0.000 0.457 23 K N -0.213 120.188 120.400 0.002 0.000 1.987 23 K HA -0.185 4.135 4.320 -0.000 0.000 0.216 23 K C 2.447 179.053 176.600 0.009 0.000 1.051 23 K CA 2.239 58.531 56.287 0.008 0.000 0.942 23 K CB -0.280 32.230 32.500 0.018 0.000 0.722 23 K HN 0.331 nan 8.250 nan 0.000 0.444 24 T N -3.830 110.734 114.554 0.017 0.000 3.035 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.259 24 T C 1.444 176.149 174.700 0.009 0.000 1.078 24 T CA 0.906 63.015 62.100 0.015 0.000 1.132 24 T CB 0.353 69.236 68.868 0.026 0.000 0.900 24 T HN 0.455 nan 8.240 nan 0.000 0.480 25 G N 0.937 109.745 108.800 0.013 0.000 2.199 25 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 25 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 25 G C 0.130 175.054 174.900 0.039 0.000 0.982 25 G CA -0.042 45.069 45.100 0.017 0.000 0.632 25 G HN 0.725 nan 8.290 nan 0.000 0.529 26 V N 1.944 121.883 119.914 0.042 0.000 2.585 26 V HA 0.375 4.495 4.120 -0.000 0.000 0.296 26 V C 0.650 176.816 176.094 0.119 0.000 1.035 26 V CA 0.385 62.727 62.300 0.069 0.000 1.084 26 V CB 1.290 33.155 31.823 0.069 0.000 0.953 26 V HN 0.491 nan 8.190 nan 0.000 0.483 27 Q N 2.644 122.549 119.800 0.175 0.000 2.306 27 Q HA 0.650 4.989 4.340 -0.000 0.000 0.265 27 Q C -0.835 175.347 176.000 0.303 0.000 1.022 27 Q CA -0.664 55.267 55.803 0.214 0.000 0.853 27 Q CB 2.410 31.282 28.738 0.225 0.000 1.327 27 Q HN 0.751 nan 8.270 nan 0.000 0.449 28 T N 0.935 115.594 114.554 0.175 0.000 2.921 28 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 28 T C -0.575 173.874 174.700 -0.419 0.000 1.013 28 T CA -0.691 61.382 62.100 -0.045 0.000 0.990 28 T CB 1.413 70.268 68.868 -0.020 0.000 1.023 28 T HN 0.478 nan 8.240 nan 0.000 0.447 29 V N 0.840 120.221 119.914 -0.888 0.000 2.815 29 V HA 0.866 4.986 4.120 -0.000 0.000 0.314 29 V C -1.836 173.604 176.094 -1.091 0.000 1.064 29 V CA -1.072 60.652 62.300 -0.959 0.000 0.952 29 V CB 1.443 32.662 31.823 -1.006 0.000 1.020 29 V HN 0.837 nan 8.190 nan 0.000 0.439 30 Y N 0.891 120.955 120.300 -0.394 0.000 2.406 30 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 30 Y C -0.081 175.759 175.900 -0.100 0.000 0.975 30 Y CA -0.525 57.458 58.100 -0.195 0.000 1.056 30 Y CB 2.078 40.404 38.460 -0.223 0.000 1.210 30 Y HN 0.889 nan 8.280 nan 0.000 0.448 31 E N 5.313 125.660 120.200 0.245 0.000 2.256 31 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 31 E C -1.252 175.522 176.600 0.290 0.000 0.877 31 E CA -0.847 55.740 56.400 0.312 0.000 0.757 31 E CB 1.467 31.478 29.700 0.518 0.000 1.183 31 E HN 0.747 nan 8.360 nan 0.000 0.418 32 M N 0.854 120.614 119.600 0.266 0.000 2.664 32 M HA 0.619 5.099 4.480 -0.000 0.000 0.279 32 M C -1.350 175.108 176.300 0.263 0.000 1.275 32 M CA -0.768 54.653 55.300 0.202 0.000 0.829 32 M CB 2.279 34.902 32.600 0.038 0.000 1.727 32 M HN 0.250 nan 8.290 nan 0.000 0.459 33 T N 1.491 116.158 114.554 0.187 0.000 2.812 33 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 33 T C -0.834 173.917 174.700 0.084 0.000 0.990 33 T CA -0.521 61.684 62.100 0.176 0.000 0.960 33 T CB 1.871 70.877 68.868 0.231 0.000 0.948 33 T HN 0.510 nan 8.240 nan 0.000 0.438 34 V N 2.416 122.380 119.914 0.083 0.000 2.555 34 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 34 V C -0.291 175.814 176.094 0.018 0.000 1.038 34 V CA -0.872 61.464 62.300 0.060 0.000 0.887 34 V CB 1.623 33.506 31.823 0.101 0.000 0.991 34 V HN 1.102 nan 8.190 nan 0.000 0.434 35 C N 3.973 123.269 119.300 -0.006 0.000 2.408 35 C HA 0.852 5.312 4.460 -0.000 0.000 0.321 35 C C -0.154 174.797 174.990 -0.065 0.000 1.245 35 C CA -0.894 58.102 59.018 -0.037 0.000 1.523 35 C CB 0.839 28.559 27.740 -0.034 0.000 2.178 35 C HN 0.604 nan 8.230 nan 0.000 0.488 36 V N 4.136 123.979 119.914 -0.118 0.000 2.525 36 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 36 V C -0.526 175.411 176.094 -0.262 0.000 1.034 36 V CA -0.245 61.938 62.300 -0.195 0.000 0.863 36 V CB 1.575 33.235 31.823 -0.272 0.000 0.999 36 V HN 0.790 nan 8.190 nan 0.000 0.423 37 L N 5.837 126.934 121.223 -0.210 0.000 2.362 37 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 37 L C -0.811 175.930 176.870 -0.215 0.000 0.998 37 L CA -0.495 54.218 54.840 -0.212 0.000 0.820 37 L CB 2.023 44.042 42.059 -0.068 0.000 1.270 37 L HN 0.412 nan 8.230 nan 0.000 0.415 38 L N 2.679 123.681 121.223 -0.368 0.000 2.331 38 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 38 L C -0.368 176.464 176.870 -0.064 0.000 1.022 38 L CA -0.649 54.007 54.840 -0.306 0.000 0.812 38 L CB 1.948 43.701 42.059 -0.510 0.000 1.257 38 L HN 0.581 nan 8.230 nan 0.000 0.435 39 E N 0.647 120.837 120.200 -0.016 0.000 2.256 39 E HA 0.782 5.132 4.350 -0.000 0.000 0.267 39 E C -0.331 176.282 176.600 0.021 0.000 0.892 39 E CA -0.631 55.812 56.400 0.072 0.000 0.775 39 E CB 2.754 32.530 29.700 0.126 0.000 1.207 39 E HN 0.782 nan 8.360 nan 0.000 0.420 40 G N 1.117 109.956 108.800 0.065 0.000 2.393 40 G HA2 0.050 4.010 3.960 -0.000 0.000 0.264 40 G HA3 0.050 4.010 3.960 -0.000 0.000 0.264 40 G C -1.256 173.714 174.900 0.117 0.000 1.221 40 G CA -0.851 44.260 45.100 0.018 0.000 0.912 40 G HN 0.426 nan 8.290 nan 0.000 0.483 41 E N 1.023 121.294 120.200 0.119 0.000 1.972 41 E HA 0.274 4.624 4.350 -0.000 0.000 0.292 41 E C 0.840 177.557 176.600 0.194 0.000 1.193 41 E CA 0.033 56.539 56.400 0.177 0.000 1.228 41 E CB -0.281 29.539 29.700 0.200 0.000 1.167 41 E HN 0.465 nan 8.360 nan 0.000 0.479 42 I N -2.432 118.242 120.570 0.174 0.000 4.147 42 I HA 0.226 4.396 4.170 -0.000 0.000 0.329 42 I C 0.848 177.079 176.117 0.191 0.000 1.424 42 I CA -0.311 61.086 61.300 0.162 0.000 1.127 42 I CB 0.524 38.623 38.000 0.165 0.000 1.128 42 I HN -0.053 nan 8.210 nan 0.000 0.417 43 E N 2.011 122.318 120.200 0.179 0.000 2.209 43 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 43 E C 2.163 178.877 176.600 0.190 0.000 0.993 43 E CA 2.309 58.830 56.400 0.201 0.000 0.819 43 E CB -0.362 29.387 29.700 0.083 0.000 0.745 43 E HN 0.717 nan 8.360 nan 0.000 0.477 44 T N -1.945 112.666 114.554 0.095 0.000 3.035 44 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 44 T C 1.923 176.624 174.700 0.003 0.000 1.109 44 T CA 0.911 63.038 62.100 0.045 0.000 1.119 44 T CB -0.327 68.548 68.868 0.012 0.000 0.900 44 T HN 0.202 nan 8.240 nan 0.000 0.503 45 S N 0.733 116.406 115.700 -0.045 0.000 2.399 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 45 S C 1.740 176.203 174.600 -0.229 0.000 1.022 45 S CA 0.531 58.614 58.200 -0.195 0.000 0.983 45 S CB -0.936 62.047 63.200 -0.362 0.000 0.803 45 S HN 0.630 nan 8.310 nan 0.000 0.480 46 Y N 2.716 122.975 120.300 -0.068 0.000 2.206 46 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 46 Y C 3.333 179.211 175.900 -0.036 0.000 1.123 46 Y CA 1.365 59.434 58.100 -0.051 0.000 1.142 46 Y CB -0.829 37.607 38.460 -0.040 0.000 1.006 46 Y HN 0.533 nan 8.280 nan 0.000 0.518 47 T N -3.335 111.301 114.554 0.136 0.000 3.031 47 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 47 T C 1.373 176.091 174.700 0.030 0.000 1.060 47 T CA 0.582 62.725 62.100 0.071 0.000 1.135 47 T CB 0.104 69.007 68.868 0.058 0.000 0.896 47 T HN -0.071 nan 8.240 nan 0.000 0.472 48 K N 0.875 121.284 120.400 0.014 0.000 2.402 48 K HA 0.636 4.956 4.320 -0.000 0.000 0.204 48 K C 0.968 177.555 176.600 -0.022 0.000 1.056 48 K CA 0.387 56.672 56.287 -0.004 0.000 1.069 48 K CB 0.498 32.995 32.500 -0.004 0.000 0.888 48 K HN 0.469 nan 8.250 nan 0.000 0.546 49 A N 2.078 124.875 122.820 -0.037 0.000 2.869 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.280 49 A C -0.181 177.364 177.584 -0.065 0.000 1.458 49 A CA 1.062 53.064 52.037 -0.059 0.000 0.776 49 A CB -2.223 16.751 19.000 -0.044 0.000 1.028 49 A HN 0.329 nan 8.150 nan 0.000 0.547 50 D N -0.129 120.229 120.400 -0.069 0.000 2.428 50 D HA 0.464 5.104 4.640 -0.000 0.000 0.221 50 D C 0.890 177.130 176.300 -0.101 0.000 1.123 50 D CA -0.383 53.575 54.000 -0.070 0.000 0.869 50 D CB 0.193 40.961 40.800 -0.053 0.000 1.032 50 D HN 0.222 nan 8.370 nan 0.000 0.506 51 N N 1.451 120.092 118.700 -0.099 0.000 2.461 51 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 51 N C 1.628 177.079 175.510 -0.099 0.000 1.134 51 N CA 0.285 53.266 53.050 -0.116 0.000 0.878 51 N CB 0.194 38.621 38.487 -0.099 0.000 0.972 51 N HN 0.493 nan 8.380 nan 0.000 0.456 52 S N -0.002 115.645 115.700 -0.088 0.000 2.419 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 52 S C 1.934 176.457 174.600 -0.129 0.000 1.016 52 S CA 1.144 59.291 58.200 -0.088 0.000 0.974 52 S CB -0.626 62.525 63.200 -0.081 0.000 0.786 52 S HN 0.150 nan 8.310 nan 0.000 0.492 53 V N -0.837 118.987 119.914 -0.150 0.000 3.380 53 V HA 0.407 4.527 4.120 -0.000 0.000 0.268 53 V C 0.823 176.921 176.094 0.005 0.000 1.168 53 V CA 0.083 62.268 62.300 -0.192 0.000 1.156 53 V CB -1.059 30.693 31.823 -0.118 0.000 0.785 53 V HN 0.503 nan 8.190 nan 0.000 0.487 54 I N 1.691 122.219 120.570 -0.071 0.000 2.312 54 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 54 I C -0.154 175.966 176.117 0.004 0.000 1.031 54 I CA -0.524 60.727 61.300 -0.082 0.000 1.293 54 I CB 1.532 39.394 38.000 -0.231 0.000 1.403 54 I HN -0.055 nan 8.210 nan 0.000 0.484 55 V N 7.283 127.235 119.914 0.064 0.000 2.403 55 V HA 0.109 4.229 4.120 -0.000 0.000 0.265 55 V C 1.036 177.194 176.094 0.106 0.000 1.034 55 V CA -0.464 61.826 62.300 -0.017 0.000 1.036 55 V CB 0.410 32.074 31.823 -0.266 0.000 1.032 55 V HN 0.862 nan 8.190 nan 0.000 0.478 56 A N 4.481 127.341 122.820 0.067 0.000 2.561 56 A HA 0.218 4.538 4.320 -0.000 0.000 0.234 56 A C 1.737 179.374 177.584 0.088 0.000 1.055 56 A CA 0.533 52.618 52.037 0.080 0.000 0.756 56 A CB 0.112 19.140 19.000 0.046 0.000 0.986 56 A HN 1.105 nan 8.150 nan 0.000 0.505 57 T N -0.326 114.291 114.554 0.105 0.000 2.833 57 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 57 T C 1.243 175.950 174.700 0.012 0.000 1.054 57 T CA 1.920 64.038 62.100 0.031 0.000 1.135 57 T CB -0.457 68.432 68.868 0.036 0.000 0.869 57 T HN 0.730 nan 8.240 nan 0.000 0.466 58 D N 1.405 121.825 120.400 0.032 0.000 2.123 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 58 D C 2.185 178.511 176.300 0.042 0.000 0.992 58 D CA 1.460 55.481 54.000 0.034 0.000 0.833 58 D CB -0.310 40.515 40.800 0.042 0.000 0.954 58 D HN 0.462 nan 8.370 nan 0.000 0.455 59 S N -0.596 115.140 115.700 0.059 0.000 2.423 59 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 59 S C 2.044 176.711 174.600 0.112 0.000 1.014 59 S CA 0.426 58.680 58.200 0.090 0.000 0.965 59 S CB -0.193 63.074 63.200 0.112 0.000 0.785 59 S HN 0.355 nan 8.310 nan 0.000 0.495 60 I N 1.730 122.348 120.570 0.080 0.000 2.226 60 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 60 I C 2.572 178.704 176.117 0.026 0.000 1.100 60 I CA 1.213 62.573 61.300 0.100 0.000 1.374 60 I CB -0.299 37.633 38.000 -0.114 0.000 1.057 60 I HN 0.258 nan 8.210 nan 0.000 0.413 61 K N 1.212 121.573 120.400 -0.065 0.000 2.032 61 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 61 K C 1.946 178.340 176.600 -0.342 0.000 1.048 61 K CA 1.894 58.048 56.287 -0.222 0.000 0.927 61 K CB -0.107 32.304 32.500 -0.149 0.000 0.712 61 K HN 0.240 nan 8.250 nan 0.000 0.441 62 N N 0.395 119.041 118.700 -0.090 0.000 2.094 62 N HA -0.138 4.601 4.740 -0.000 0.000 0.191 62 N C 1.709 177.224 175.510 0.008 0.000 1.023 62 N CA 1.988 55.059 53.050 0.035 0.000 0.857 62 N CB -0.862 37.682 38.487 0.095 0.000 1.013 62 N HN 0.279 nan 8.380 nan 0.000 0.426 63 T N 1.575 116.131 114.554 0.003 0.000 2.788 63 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 63 T C 2.089 176.744 174.700 -0.074 0.000 1.044 63 T CA 0.648 62.715 62.100 -0.054 0.000 1.139 63 T CB -0.174 68.683 68.868 -0.017 0.000 0.867 63 T HN 0.204 nan 8.240 nan 0.000 0.454 64 I N -0.052 120.476 120.570 -0.069 0.000 2.179 64 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 64 I C 2.174 178.336 176.117 0.075 0.000 1.088 64 I CA 1.414 62.698 61.300 -0.026 0.000 1.357 64 I CB -0.410 37.526 38.000 -0.107 0.000 1.051 64 I HN 0.206 nan 8.210 nan 0.000 0.409 65 Y N 0.591 120.944 120.300 0.088 0.000 2.181 65 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 65 Y C 2.404 178.330 175.900 0.043 0.000 1.146 65 Y CA 0.936 59.076 58.100 0.067 0.000 1.164 65 Y CB -0.947 37.543 38.460 0.050 0.000 0.982 65 Y HN 0.094 nan 8.280 nan 0.000 0.515 66 I N -0.694 119.981 120.570 0.174 0.000 2.226 66 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 66 I C 2.192 178.330 176.117 0.035 0.000 1.100 66 I CA 1.795 63.137 61.300 0.071 0.000 1.374 66 I CB -0.624 37.382 38.000 0.010 0.000 1.057 66 I HN 0.158 nan 8.210 nan 0.000 0.413 67 T N 0.620 115.180 114.554 0.010 0.000 2.746 67 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 67 T C 2.026 176.846 174.700 0.200 0.000 1.039 67 T CA 1.418 63.534 62.100 0.027 0.000 1.142 67 T CB -0.337 68.485 68.868 -0.077 0.000 0.866 67 T HN 0.478 nan 8.240 nan 0.000 0.444 68 A N 1.488 124.469 122.820 0.269 0.000 1.972 68 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 68 A C 2.173 179.780 177.584 0.038 0.000 1.169 68 A CA 1.833 53.944 52.037 0.123 0.000 0.635 68 A CB -0.439 18.576 19.000 0.025 0.000 0.810 68 A HN 0.357 nan 8.150 nan 0.000 0.446 69 K N 0.155 120.593 120.400 0.063 0.000 2.097 69 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 69 K C 1.778 178.389 176.600 0.017 0.000 1.050 69 K CA 1.862 58.167 56.287 0.031 0.000 0.938 69 K CB -0.286 32.236 32.500 0.038 0.000 0.718 69 K HN 0.574 nan 8.250 nan 0.000 0.442 70 Q N -0.229 119.585 119.800 0.023 0.000 2.319 70 Q HA 0.174 4.514 4.340 -0.000 0.000 0.202 70 Q C -0.447 175.560 176.000 0.012 0.000 0.896 70 Q CA -0.065 55.743 55.803 0.009 0.000 0.942 70 Q CB 0.532 29.267 28.738 -0.005 0.000 1.083 70 Q HN 0.242 nan 8.270 nan 0.000 0.510 71 N N 0.302 119.021 118.700 0.031 0.000 2.525 71 N HA 0.381 5.121 4.740 -0.000 0.000 0.270 71 N C -2.904 172.606 175.510 -0.000 0.000 1.321 71 N CA -1.530 51.541 53.050 0.035 0.000 0.797 71 N CB 1.839 40.381 38.487 0.092 0.000 1.529 71 N HN -0.226 nan 8.380 nan 0.000 0.491 72 P HA 0.055 nan 4.420 nan 0.000 0.271 72 P C 0.857 178.063 177.300 -0.156 0.000 1.218 72 P CA -0.270 62.758 63.100 -0.120 0.000 0.780 72 P CB 0.682 32.320 31.700 -0.104 0.000 0.901 73 V N -1.322 118.343 119.914 -0.415 0.000 3.578 73 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 73 V C 0.515 176.323 176.094 -0.476 0.000 1.376 73 V CA 0.383 62.293 62.300 -0.649 0.000 1.083 73 V CB -0.186 31.119 31.823 -0.864 0.000 0.911 73 V HN 0.540 nan 8.190 nan 0.000 0.433 74 T N 2.381 116.687 114.554 -0.414 0.000 2.893 74 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 74 T C -2.954 171.657 174.700 -0.149 0.000 1.027 74 T CA -1.533 60.391 62.100 -0.294 0.000 0.988 74 T CB 2.119 70.762 68.868 -0.375 0.000 1.043 74 T HN 0.304 nan 8.240 nan 0.000 0.461 75 P HA 0.297 nan 4.420 nan 0.000 0.274 75 P C -2.177 175.053 177.300 -0.117 0.000 1.237 75 P CA -1.444 61.611 63.100 -0.076 0.000 0.793 75 P CB 0.377 32.088 31.700 0.018 0.000 0.977 76 P HA -0.154 nan 4.420 nan 0.000 0.219 76 P C 1.073 178.290 177.300 -0.139 0.000 1.146 76 P CA 1.418 64.469 63.100 -0.081 0.000 0.808 76 P CB 0.174 31.816 31.700 -0.096 0.000 0.779 77 E N -0.356 119.654 120.200 -0.317 0.000 2.110 77 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 77 E C 1.953 178.268 176.600 -0.475 0.000 0.988 77 E CA 0.711 56.777 56.400 -0.556 0.000 0.804 77 E CB -1.033 27.898 29.700 -1.281 0.000 0.745 77 E HN 0.144 nan 8.360 nan 0.000 0.458 78 L N -0.273 120.738 121.223 -0.354 0.000 2.023 78 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 78 L C 2.003 178.817 176.870 -0.093 0.000 1.073 78 L CA 1.557 56.286 54.840 -0.186 0.000 0.745 78 L CB -0.662 41.346 42.059 -0.084 0.000 0.900 78 L HN 0.147 nan 8.230 nan 0.000 0.435 79 F N 0.567 120.411 119.950 -0.177 0.000 2.126 79 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 79 F C 2.135 177.867 175.800 -0.113 0.000 1.096 79 F CA 1.679 59.596 58.000 -0.138 0.000 1.255 79 F CB -0.920 37.995 39.000 -0.142 0.000 0.997 79 F HN 0.144 nan 8.300 nan 0.000 0.479 80 G N -0.997 107.689 108.800 -0.190 0.000 2.408 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 80 G C 1.802 176.562 174.900 -0.234 0.000 1.150 80 G CA 0.911 45.859 45.100 -0.253 0.000 0.776 80 G HN 0.431 nan 8.290 nan 0.000 0.542 81 S N 0.463 116.045 115.700 -0.196 0.000 2.368 81 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 81 S C 2.268 176.778 174.600 -0.149 0.000 1.029 81 S CA 0.798 58.911 58.200 -0.144 0.000 0.988 81 S CB -0.192 62.926 63.200 -0.137 0.000 0.838 81 S HN 0.375 nan 8.310 nan 0.000 0.462 82 I N 0.941 121.394 120.570 -0.194 0.000 2.179 82 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 82 I C 2.260 178.248 176.117 -0.216 0.000 1.088 82 I CA 0.776 61.966 61.300 -0.182 0.000 1.357 82 I CB -0.274 37.625 38.000 -0.169 0.000 1.051 82 I HN 0.219 nan 8.210 nan 0.000 0.409 83 L N 0.941 121.942 121.223 -0.370 0.000 2.046 83 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 83 L C 2.325 179.185 176.870 -0.015 0.000 1.077 83 L CA 2.228 56.893 54.840 -0.291 0.000 0.747 83 L CB -1.237 40.544 42.059 -0.463 0.000 0.896 83 L HN 0.219 nan 8.230 nan 0.000 0.432 84 G N -2.599 106.185 108.800 -0.026 0.000 2.403 84 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 84 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 84 G C 1.443 176.388 174.900 0.074 0.000 1.154 84 G CA 0.965 46.114 45.100 0.082 0.000 0.784 84 G HN 0.404 nan 8.290 nan 0.000 0.538 85 T N 0.147 114.699 114.554 -0.004 0.000 2.746 85 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 85 T C 1.999 176.678 174.700 -0.034 0.000 1.039 85 T CA 1.638 63.727 62.100 -0.019 0.000 1.142 85 T CB -0.372 68.473 68.868 -0.039 0.000 0.866 85 T HN 0.608 nan 8.240 nan 0.000 0.444 86 H N 0.579 119.552 119.070 -0.162 0.000 2.289 86 H HA -0.148 4.408 4.556 -0.000 0.000 0.294 86 H C 1.809 176.978 175.328 -0.265 0.000 1.095 86 H CA 1.930 57.812 56.048 -0.277 0.000 1.256 86 H CB -0.611 28.881 29.762 -0.450 0.000 1.359 86 H HN 0.365 nan 8.280 nan 0.000 0.487 87 F N 0.320 120.228 119.950 -0.070 0.000 2.171 87 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 87 F C 2.535 178.294 175.800 -0.069 0.000 1.090 87 F CA 1.535 59.514 58.000 -0.034 0.000 1.293 87 F CB -0.380 38.633 39.000 0.022 0.000 1.013 87 F HN 0.380 nan 8.300 nan 0.000 0.486 88 I N -2.647 117.960 120.570 0.062 0.000 2.716 88 I HA -0.029 4.141 4.170 -0.000 0.000 0.259 88 I C 1.773 177.865 176.117 -0.042 0.000 1.172 88 I CA 1.156 62.467 61.300 0.018 0.000 1.478 88 I CB -0.606 37.408 38.000 0.023 0.000 1.104 88 I HN 0.057 nan 8.210 nan 0.000 0.439 89 E N 1.664 121.795 120.200 -0.114 0.000 2.112 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 89 E C 1.906 178.364 176.600 -0.237 0.000 0.979 89 E CA 0.856 57.171 56.400 -0.142 0.000 0.814 89 E CB 0.028 29.645 29.700 -0.139 0.000 0.762 89 E HN 0.353 nan 8.360 nan 0.000 0.460 90 K N 0.405 120.543 120.400 -0.436 0.000 2.062 90 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 90 K C -0.169 176.026 176.600 -0.676 0.000 1.051 90 K CA 1.004 56.871 56.287 -0.699 0.000 0.941 90 K CB -0.003 31.760 32.500 -1.229 0.000 0.719 90 K HN -0.027 nan 8.250 nan 0.000 0.440 91 Y N 0.992 121.215 120.300 -0.127 0.000 2.331 91 Y HA 0.312 4.861 4.550 -0.000 0.000 0.338 91 Y C 0.808 176.677 175.900 -0.051 0.000 0.976 91 Y CA -0.954 57.117 58.100 -0.048 0.000 1.137 91 Y CB 1.436 39.846 38.460 -0.083 0.000 1.172 91 Y HN -0.004 nan 8.280 nan 0.000 0.478 92 N N 1.280 120.082 118.700 0.171 0.000 2.223 92 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 92 N C 1.592 177.162 175.510 0.100 0.000 1.016 92 N CA 1.252 54.379 53.050 0.128 0.000 0.863 92 N CB -0.065 38.501 38.487 0.132 0.000 0.983 92 N HN 0.793 nan 8.380 nan 0.000 0.429 93 H N -1.113 117.923 119.070 -0.057 0.000 2.539 93 H HA 0.153 4.709 4.556 -0.000 0.000 0.269 93 H C 0.085 175.106 175.328 -0.510 0.000 0.980 93 H CA -0.160 55.763 56.048 -0.208 0.000 1.152 93 H CB 0.229 29.959 29.762 -0.053 0.000 1.407 93 H HN -0.044 nan 8.280 nan 0.000 0.564 94 I N 3.146 123.269 120.570 -0.745 0.000 2.304 94 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 94 I C 0.411 176.266 176.117 -0.437 0.000 1.018 94 I CA -0.452 60.511 61.300 -0.563 0.000 1.260 94 I CB 1.017 38.821 38.000 -0.326 0.000 1.390 94 I HN 0.294 nan 8.210 nan 0.000 0.475 95 H N 4.442 123.487 119.070 -0.042 0.000 2.827 95 H HA 0.517 5.073 4.556 -0.000 0.000 0.269 95 H C 0.275 175.573 175.328 -0.051 0.000 1.031 95 H CA 0.013 56.046 56.048 -0.025 0.000 1.202 95 H CB 1.321 31.082 29.762 -0.001 0.000 1.511 95 H HN 0.608 nan 8.280 nan 0.000 0.517 96 A N 0.764 123.577 122.820 -0.011 0.000 2.486 96 A HA 0.761 5.081 4.320 -0.000 0.000 0.300 96 A C -1.063 176.340 177.584 -0.301 0.000 1.048 96 A CA -0.197 51.748 52.037 -0.154 0.000 0.696 96 A CB 1.533 20.448 19.000 -0.143 0.000 1.278 96 A HN 0.199 nan 8.150 nan 0.000 0.405 97 A N 1.970 124.550 122.820 -0.400 0.000 2.371 97 A HA 0.776 5.096 4.320 -0.000 0.000 0.311 97 A C -1.097 176.166 177.584 -0.536 0.000 1.068 97 A CA -0.552 51.257 52.037 -0.380 0.000 0.744 97 A CB 0.873 19.794 19.000 -0.131 0.000 1.239 97 A HN 0.839 nan 8.150 nan 0.000 0.435 98 H N 1.739 120.742 119.070 -0.111 0.000 2.587 98 H HA 0.473 5.029 4.556 -0.000 0.000 0.325 98 H C -1.193 174.071 175.328 -0.106 0.000 1.012 98 H CA -0.427 55.567 56.048 -0.090 0.000 1.213 98 H CB 1.563 31.275 29.762 -0.085 0.000 1.431 98 H HN 0.327 nan 8.280 nan 0.000 0.492 99 V N 4.258 124.173 119.914 0.002 0.000 2.409 99 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 99 V C 0.334 176.413 176.094 -0.025 0.000 1.020 99 V CA -0.832 61.447 62.300 -0.036 0.000 0.848 99 V CB 1.799 33.582 31.823 -0.066 0.000 0.990 99 V HN 0.701 nan 8.190 nan 0.000 0.430 100 N N 4.733 123.417 118.700 -0.026 0.000 2.372 100 N HA 0.648 5.388 4.740 -0.000 0.000 0.291 100 N C -1.427 174.071 175.510 -0.021 0.000 1.024 100 N CA -0.379 52.653 53.050 -0.030 0.000 0.873 100 N CB 1.937 40.403 38.487 -0.035 0.000 1.206 100 N HN 0.586 nan 8.380 nan 0.000 0.486 101 I N 2.322 122.873 120.570 -0.031 0.000 2.498 101 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 101 I C -0.495 175.575 176.117 -0.079 0.000 1.032 101 I CA -0.964 60.322 61.300 -0.023 0.000 1.073 101 I CB 2.286 40.295 38.000 0.014 0.000 1.251 101 I HN 0.079 nan 8.210 nan 0.000 0.426 102 V N 4.787 124.633 119.914 -0.114 0.000 2.370 102 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 102 V C -0.314 175.555 176.094 -0.375 0.000 1.023 102 V CA -0.546 61.612 62.300 -0.237 0.000 0.857 102 V CB 1.346 33.008 31.823 -0.268 0.000 0.985 102 V HN 0.800 nan 8.190 nan 0.000 0.443 103 C N 5.516 124.618 119.300 -0.330 0.000 2.285 103 C HA 0.491 4.951 4.460 -0.000 0.000 0.335 103 C C 0.338 175.122 174.990 -0.342 0.000 1.267 103 C CA -0.786 58.065 59.018 -0.278 0.000 1.762 103 C CB -0.779 26.852 27.740 -0.181 0.000 2.365 103 C HN 0.781 nan 8.230 nan 0.000 0.527 104 H N 1.860 120.875 119.070 -0.091 0.000 2.467 104 H HA 0.336 4.892 4.556 -0.000 0.000 0.331 104 H C 0.082 175.258 175.328 -0.254 0.000 1.120 104 H CA -0.203 55.736 56.048 -0.182 0.000 1.270 104 H CB 0.988 30.616 29.762 -0.222 0.000 1.466 104 H HN 0.538 nan 8.280 nan 0.000 0.504 105 R N 1.935 122.328 120.500 -0.179 0.000 2.347 105 R HA 0.070 4.410 4.340 -0.000 0.000 0.304 105 R C -0.658 175.451 176.300 -0.318 0.000 1.072 105 R CA 0.181 56.184 56.100 -0.163 0.000 0.980 105 R CB 0.581 30.836 30.300 -0.074 0.000 0.986 105 R HN 0.558 nan 8.270 nan 0.000 0.448 106 W N 2.315 123.623 121.300 0.013 0.000 2.485 106 W HA 0.200 4.860 4.660 0.000 0.000 0.297 106 W C -0.478 176.106 176.519 0.107 0.000 0.999 106 W CA -0.694 56.664 57.345 0.022 0.000 1.512 106 W CB 1.925 31.290 29.460 -0.160 0.000 1.322 106 W HN 0.383 nan 8.180 nan 0.000 0.419 107 T N 3.010 117.816 114.554 0.421 0.000 2.806 107 T HA 0.235 4.585 4.350 -0.000 0.000 0.290 107 T C 0.311 175.244 174.700 0.389 0.000 0.966 107 T CA -0.622 61.673 62.100 0.326 0.000 1.060 107 T CB 0.910 69.900 68.868 0.203 0.000 0.927 107 T HN 0.263 nan 8.240 nan 0.000 0.485 108 R N 3.402 124.097 120.500 0.324 0.000 2.538 108 R HA 0.143 4.483 4.340 -0.000 0.000 0.282 108 R C 0.141 176.444 176.300 0.004 0.000 1.009 108 R CA -0.004 56.150 56.100 0.090 0.000 1.063 108 R CB 0.228 30.566 30.300 0.063 0.000 0.945 108 R HN 0.613 nan 8.270 nan 0.000 0.414 109 M N 3.097 122.628 119.600 -0.115 0.000 2.238 109 M HA 0.050 4.530 4.480 -0.000 0.000 0.347 109 M C -0.517 175.759 176.300 -0.039 0.000 1.173 109 M CA 0.442 55.707 55.300 -0.060 0.000 1.147 109 M CB 0.913 33.445 32.600 -0.113 0.000 1.547 109 M HN 0.521 nan 8.290 nan 0.000 0.455 110 D N 2.885 123.278 120.400 -0.011 0.000 2.303 110 D HA 0.414 5.054 4.640 -0.000 0.000 0.236 110 D C -0.857 175.438 176.300 -0.008 0.000 1.068 110 D CA -0.107 53.891 54.000 -0.003 0.000 0.830 110 D CB 1.074 41.878 40.800 0.008 0.000 1.109 110 D HN 0.235 nan 8.370 nan 0.000 0.496 111 I N 2.545 123.115 120.570 -0.001 0.000 2.362 111 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 111 I C -0.067 176.053 176.117 0.005 0.000 0.994 111 I CA -0.514 60.783 61.300 -0.005 0.000 1.158 111 I CB 1.447 39.444 38.000 -0.005 0.000 1.315 111 I HN 0.393 nan 8.210 nan 0.000 0.451 112 D N 5.293 125.693 120.400 0.001 0.000 2.723 112 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 112 D C 1.363 177.664 176.300 0.003 0.000 1.138 112 D CA 1.519 55.521 54.000 0.002 0.000 0.676 112 D CB -0.964 39.838 40.800 0.004 0.000 1.069 112 D HN 1.122 nan 8.370 nan 0.000 0.430 113 G N -0.235 108.567 108.800 0.004 0.000 2.228 113 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.270 113 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.270 113 G C 0.282 175.184 174.900 0.003 0.000 0.976 113 G CA 1.126 46.229 45.100 0.005 0.000 0.636 113 G HN 0.712 nan 8.290 nan 0.000 0.542 114 K N 0.536 120.936 120.400 0.000 0.000 2.213 114 K HA 0.582 4.902 4.320 -0.000 0.000 0.270 114 K C -3.137 173.458 176.600 -0.009 0.000 1.002 114 K CA -2.313 53.970 56.287 -0.007 0.000 0.868 114 K CB 2.536 35.026 32.500 -0.015 0.000 1.093 114 K HN -0.011 nan 8.250 nan 0.000 0.454 115 P HA -0.032 nan 4.420 nan 0.000 0.267 115 P C -0.633 176.633 177.300 -0.057 0.000 1.205 115 P CA 0.152 63.238 63.100 -0.023 0.000 0.765 115 P CB 0.239 31.929 31.700 -0.016 0.000 0.828 116 H N 6.271 125.234 119.070 -0.178 0.000 2.683 116 H HA 0.082 4.638 4.556 -0.000 0.000 0.339 116 H C -1.244 173.901 175.328 -0.304 0.000 1.081 116 H CA -1.542 54.349 56.048 -0.262 0.000 1.432 116 H CB 1.111 30.678 29.762 -0.326 0.000 1.462 116 H HN 0.307 nan 8.280 nan 0.000 0.557 117 P HA -0.099 nan 4.420 nan 0.000 0.223 117 P C 0.384 177.607 177.300 -0.129 0.000 1.151 117 P CA 1.485 64.402 63.100 -0.305 0.000 0.787 117 P CB 0.253 31.771 31.700 -0.303 0.000 0.788 118 H N -3.987 115.046 119.070 -0.062 0.000 3.109 118 H HA 0.451 5.007 4.556 -0.000 0.000 0.248 118 H C -0.838 174.398 175.328 -0.153 0.000 1.177 118 H CA -0.367 55.688 56.048 0.013 0.000 0.977 118 H CB -0.024 29.803 29.762 0.109 0.000 2.165 118 H HN -0.189 nan 8.280 nan 0.000 0.693 119 S N 1.115 116.518 115.700 -0.495 0.000 2.500 119 S HA 0.631 5.101 4.470 -0.000 0.000 0.301 119 S C -0.998 173.050 174.600 -0.920 0.000 1.092 119 S CA -0.478 57.415 58.200 -0.512 0.000 1.030 119 S CB 1.430 64.369 63.200 -0.436 0.000 1.031 119 S HN 0.257 nan 8.310 nan 0.000 0.483 120 F N 1.423 121.369 119.950 -0.006 0.000 2.603 120 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 120 F C -0.225 175.700 175.800 0.209 0.000 1.066 120 F CA -0.991 57.062 58.000 0.088 0.000 0.941 120 F CB 1.336 40.372 39.000 0.060 0.000 1.291 120 F HN 0.424 nan 8.300 nan 0.000 0.472 121 I N 1.404 122.278 120.570 0.506 0.000 2.647 121 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 121 I C -0.819 175.537 176.117 0.400 0.000 1.078 121 I CA -1.078 60.479 61.300 0.427 0.000 1.048 121 I CB 1.698 39.824 38.000 0.209 0.000 1.239 121 I HN 0.629 nan 8.210 nan 0.000 0.421 122 R N 5.372 126.006 120.500 0.224 0.000 2.429 122 R HA 0.138 4.478 4.340 -0.000 0.000 0.302 122 R C 0.470 176.764 176.300 -0.010 0.000 1.268 122 R CA -0.092 55.937 56.100 -0.118 0.000 1.090 122 R CB -0.098 29.973 30.300 -0.382 0.000 1.102 122 R HN 0.684 nan 8.270 nan 0.000 0.522 123 D N 0.584 121.003 120.400 0.031 0.000 2.317 123 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 123 D C -0.028 176.287 176.300 0.025 0.000 0.966 123 D CA 0.297 54.326 54.000 0.049 0.000 0.876 123 D CB 0.250 41.094 40.800 0.074 0.000 0.927 123 D HN 0.316 nan 8.370 nan 0.000 0.519 124 S N -1.223 114.479 115.700 0.002 0.000 2.588 124 S HA 0.283 4.753 4.470 -0.000 0.000 0.269 124 S C -0.733 173.854 174.600 -0.021 0.000 1.157 124 S CA -0.556 57.645 58.200 0.000 0.000 0.824 124 S CB 1.729 64.945 63.200 0.025 0.000 1.126 124 S HN -0.217 nan 8.310 nan 0.000 0.464 125 E N 1.516 121.708 120.200 -0.014 0.000 2.476 125 E HA 0.192 4.542 4.350 -0.000 0.000 0.191 125 E C 0.378 176.981 176.600 0.004 0.000 1.064 125 E CA 0.055 56.447 56.400 -0.014 0.000 0.866 125 E CB 0.011 29.705 29.700 -0.010 0.000 0.952 125 E HN 0.652 nan 8.360 nan 0.000 0.492 126 E N 1.358 121.570 120.200 0.019 0.000 2.413 126 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 126 E C -0.390 176.235 176.600 0.041 0.000 1.015 126 E CA 0.068 56.495 56.400 0.045 0.000 0.916 126 E CB 0.492 30.239 29.700 0.079 0.000 0.947 126 E HN -0.270 nan 8.360 nan 0.000 0.440 127 K N 3.330 123.753 120.400 0.039 0.000 2.267 127 K HA 0.370 4.690 4.320 -0.000 0.000 0.246 127 K C -0.519 176.113 176.600 0.053 0.000 0.954 127 K CA -0.822 55.460 56.287 -0.009 0.000 0.824 127 K CB 1.687 34.148 32.500 -0.066 0.000 1.167 127 K HN 0.516 nan 8.250 nan 0.000 0.431 128 R N 2.158 122.644 120.500 -0.024 0.000 2.387 128 R HA 0.328 4.668 4.340 -0.000 0.000 0.314 128 R C -0.795 175.442 176.300 -0.105 0.000 0.958 128 R CA -0.313 55.767 56.100 -0.034 0.000 0.846 128 R CB 0.585 30.726 30.300 -0.264 0.000 1.147 128 R HN 0.596 nan 8.270 nan 0.000 0.447 129 N N 2.937 121.584 118.700 -0.089 0.000 2.328 129 N HA 0.451 5.191 4.740 -0.000 0.000 0.299 129 N C -1.174 174.252 175.510 -0.141 0.000 1.179 129 N CA -0.644 52.333 53.050 -0.120 0.000 0.793 129 N CB 2.430 40.849 38.487 -0.113 0.000 1.366 129 N HN 0.383 nan 8.380 nan 0.000 0.493 130 V N -2.017 117.823 119.914 -0.122 0.000 2.971 130 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 130 V C -0.808 175.231 176.094 -0.092 0.000 1.130 130 V CA -0.895 61.331 62.300 -0.122 0.000 0.964 130 V CB 2.101 33.851 31.823 -0.122 0.000 1.029 130 V HN 0.709 nan 8.190 nan 0.000 0.427 131 Q N 2.178 121.929 119.800 -0.082 0.000 2.333 131 Q HA 0.758 5.098 4.340 -0.000 0.000 0.268 131 Q C -2.024 173.962 176.000 -0.024 0.000 1.007 131 Q CA -0.607 55.167 55.803 -0.048 0.000 0.810 131 Q CB 2.289 30.999 28.738 -0.047 0.000 1.264 131 Q HN 0.822 nan 8.270 nan 0.000 0.452 132 V N 4.357 124.262 119.914 -0.015 0.000 2.444 132 V HA 0.365 4.485 4.120 -0.000 0.000 0.294 132 V C -0.896 175.211 176.094 0.022 0.000 1.022 132 V CA -0.746 61.549 62.300 -0.009 0.000 0.850 132 V CB 1.898 33.689 31.823 -0.054 0.000 0.992 132 V HN 0.805 nan 8.190 nan 0.000 0.426 133 D N 3.920 124.349 120.400 0.048 0.000 2.381 133 D HA 0.437 5.077 4.640 -0.000 0.000 0.235 133 D C -0.735 175.555 176.300 -0.016 0.000 1.068 133 D CA -0.155 53.878 54.000 0.056 0.000 0.832 133 D CB 2.619 43.520 40.800 0.168 0.000 1.101 133 D HN 0.246 nan 8.370 nan 0.000 0.515 134 V N 2.751 122.604 119.914 -0.101 0.000 2.357 134 V HA 0.316 4.436 4.120 -0.000 0.000 0.284 134 V C 0.120 176.161 176.094 -0.088 0.000 1.018 134 V CA -0.680 61.581 62.300 -0.064 0.000 0.841 134 V CB 1.807 33.601 31.823 -0.049 0.000 0.991 134 V HN 0.261 nan 8.190 nan 0.000 0.437 135 V N 3.868 123.765 119.914 -0.029 0.000 2.483 135 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 135 V C 0.122 176.224 176.094 0.013 0.000 1.027 135 V CA -0.874 61.419 62.300 -0.012 0.000 0.855 135 V CB 1.861 33.690 31.823 0.010 0.000 0.995 135 V HN 0.958 nan 8.190 nan 0.000 0.424 136 E N 3.177 123.395 120.200 0.031 0.000 2.585 136 E HA 0.288 4.638 4.350 -0.000 0.000 0.252 136 E C 1.297 177.902 176.600 0.009 0.000 0.981 136 E CA 1.488 57.910 56.400 0.036 0.000 0.943 136 E CB 0.213 29.964 29.700 0.085 0.000 0.923 136 E HN 1.095 nan 8.360 nan 0.000 0.486 137 G N 4.293 113.099 108.800 0.009 0.000 2.162 137 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 137 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 137 G C 0.485 175.391 174.900 0.009 0.000 0.976 137 G CA 0.631 45.733 45.100 0.004 0.000 0.655 137 G HN 0.566 nan 8.290 nan 0.000 0.533 138 K N -0.227 120.183 120.400 0.017 0.000 2.533 138 K HA 0.461 4.781 4.320 -0.000 0.000 0.202 138 K C 1.291 177.911 176.600 0.034 0.000 1.096 138 K CA 0.434 56.734 56.287 0.022 0.000 1.056 138 K CB 1.282 33.793 32.500 0.019 0.000 0.890 138 K HN 1.548 nan 8.250 nan 0.000 0.552 139 G N 2.269 111.093 108.800 0.041 0.000 2.512 139 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 139 G C -0.654 174.286 174.900 0.068 0.000 1.246 139 G CA -0.542 44.597 45.100 0.065 0.000 0.919 139 G HN 0.144 nan 8.290 nan 0.000 0.577 140 I N 1.156 121.793 120.570 0.111 0.000 2.468 140 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 140 I C -1.352 174.855 176.117 0.150 0.000 1.039 140 I CA -0.669 60.707 61.300 0.127 0.000 1.074 140 I CB 2.090 40.182 38.000 0.154 0.000 1.228 140 I HN 0.314 nan 8.210 nan 0.000 0.436 141 D N 7.837 128.296 120.400 0.098 0.000 2.256 141 D HA 0.569 5.209 4.640 -0.000 0.000 0.240 141 D C -0.448 175.916 176.300 0.106 0.000 1.062 141 D CA -0.057 53.993 54.000 0.084 0.000 0.832 141 D CB 2.558 43.391 40.800 0.056 0.000 1.135 141 D HN 0.305 nan 8.370 nan 0.000 0.484 142 I N 1.988 122.655 120.570 0.161 0.000 2.436 142 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 142 I C 0.005 176.268 176.117 0.245 0.000 1.010 142 I CA -0.729 60.676 61.300 0.176 0.000 1.098 142 I CB 1.746 39.852 38.000 0.176 0.000 1.266 142 I HN -0.107 nan 8.210 nan 0.000 0.434 143 K N 4.680 125.133 120.400 0.088 0.000 2.307 143 K HA 0.550 4.870 4.320 -0.000 0.000 0.263 143 K C -0.805 175.703 176.600 -0.154 0.000 0.973 143 K CA -0.462 55.811 56.287 -0.024 0.000 0.846 143 K CB 2.053 34.507 32.500 -0.077 0.000 1.100 143 K HN 0.470 nan 8.250 nan 0.000 0.438 144 S N 1.177 116.654 115.700 -0.372 0.000 2.549 144 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 144 S C -0.571 173.293 174.600 -1.228 0.000 1.115 144 S CA -0.730 57.065 58.200 -0.676 0.000 1.059 144 S CB 1.433 64.295 63.200 -0.563 0.000 1.046 144 S HN 0.719 nan 8.310 nan 0.000 0.506 145 S N 1.127 116.322 115.700 -0.843 0.000 2.588 145 S HA 0.763 5.233 4.470 -0.000 0.000 0.269 145 S C -1.486 173.050 174.600 -0.107 0.000 1.157 145 S CA -1.065 56.747 58.200 -0.646 0.000 0.824 145 S CB 0.620 63.620 63.200 -0.332 0.000 1.126 145 S HN 0.621 nan 8.310 nan 0.000 0.464 146 L N -0.445 120.865 121.223 0.145 0.000 2.354 146 L HA 1.032 5.372 4.340 -0.000 0.000 0.269 146 L C -0.365 176.568 176.870 0.105 0.000 1.005 146 L CA -0.583 54.410 54.840 0.254 0.000 0.819 146 L CB 1.743 44.048 42.059 0.410 0.000 1.311 146 L HN 1.070 nan 8.230 nan 0.000 0.423 147 S N -0.679 115.071 115.700 0.082 0.000 2.570 147 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 147 S C 0.381 175.000 174.600 0.032 0.000 1.149 147 S CA -0.232 57.988 58.200 0.033 0.000 0.837 147 S CB 1.173 64.374 63.200 0.001 0.000 1.124 147 S HN 2.275 nan 8.310 nan 0.000 0.465 148 G N -0.114 108.694 108.800 0.013 0.000 2.160 148 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.251 148 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.251 148 G C -0.292 174.612 174.900 0.006 0.000 1.008 148 G CA 0.308 45.412 45.100 0.007 0.000 0.724 148 G HN 1.383 nan 8.290 nan 0.000 0.514 149 L N 2.186 123.411 121.223 0.002 0.000 2.282 149 L HA 0.683 5.023 4.340 -0.000 0.000 0.287 149 L C 0.298 177.128 176.870 -0.066 0.000 1.075 149 L CA -0.231 54.598 54.840 -0.018 0.000 0.839 149 L CB 0.761 42.813 42.059 -0.012 0.000 1.219 149 L HN 0.072 nan 8.230 nan 0.000 0.434 150 T N 5.504 120.019 114.554 -0.065 0.000 2.767 150 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 150 T C -0.370 174.255 174.700 -0.125 0.000 0.973 150 T CA -0.309 61.739 62.100 -0.086 0.000 0.996 150 T CB 1.112 69.955 68.868 -0.042 0.000 0.927 150 T HN 0.533 nan 8.240 nan 0.000 0.456 151 V N 2.133 121.920 119.914 -0.213 0.000 3.130 151 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 151 V C -1.168 174.820 176.094 -0.178 0.000 1.158 151 V CA -1.203 60.925 62.300 -0.287 0.000 1.029 151 V CB 2.132 33.543 31.823 -0.685 0.000 1.057 151 V HN 0.818 nan 8.190 nan 0.000 0.436 152 L N 2.105 123.329 121.223 0.001 0.000 2.513 152 L HA 0.733 5.073 4.340 -0.000 0.000 0.261 152 L C -0.930 176.085 176.870 0.242 0.000 0.945 152 L CA -0.495 54.413 54.840 0.113 0.000 0.848 152 L CB 2.066 44.083 42.059 -0.070 0.000 1.334 152 L HN 1.051 nan 8.230 nan 0.000 0.407 153 K N 1.301 121.818 120.400 0.194 0.000 2.316 153 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 153 K C -0.122 176.413 176.600 -0.108 0.000 0.934 153 K CA -0.280 55.997 56.287 -0.017 0.000 0.802 153 K CB 1.956 34.316 32.500 -0.233 0.000 1.171 153 K HN 0.529 nan 8.250 nan 0.000 0.426 154 S N 0.550 116.185 115.700 -0.110 0.000 2.524 154 S HA 0.025 4.495 4.470 -0.000 0.000 0.216 154 S C 0.662 175.203 174.600 -0.100 0.000 0.987 154 S CA 0.226 58.340 58.200 -0.143 0.000 0.909 154 S CB 0.131 63.263 63.200 -0.112 0.000 0.781 154 S HN 0.768 nan 8.310 nan 0.000 0.521 155 T N 0.796 115.305 114.554 -0.074 0.000 2.645 155 T HA 0.415 4.765 4.350 -0.000 0.000 0.300 155 T C -1.217 173.454 174.700 -0.049 0.000 1.210 155 T CA -0.528 61.553 62.100 -0.032 0.000 1.034 155 T CB 0.422 69.290 68.868 0.000 0.000 1.537 155 T HN 0.275 nan 8.240 nan 0.000 0.492 156 N N 0.367 119.061 118.700 -0.009 0.000 2.758 156 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 156 N C -1.085 174.395 175.510 -0.051 0.000 1.076 156 N CA 0.818 53.857 53.050 -0.019 0.000 0.696 156 N CB -0.917 37.539 38.487 -0.053 0.000 0.979 156 N HN 0.550 nan 8.380 nan 0.000 0.550 157 S N 0.167 115.861 115.700 -0.010 0.000 2.538 157 S HA 0.540 5.010 4.470 -0.000 0.000 0.288 157 S C -0.994 173.654 174.600 0.081 0.000 1.108 157 S CA -0.546 57.654 58.200 0.000 0.000 0.971 157 S CB 1.959 65.138 63.200 -0.034 0.000 1.041 157 S HN 0.247 nan 8.310 nan 0.000 0.483 158 Q N 2.000 121.857 119.800 0.095 0.000 2.451 158 Q HA 0.660 5.000 4.340 -0.000 0.000 0.281 158 Q C -1.859 174.235 176.000 0.158 0.000 1.099 158 Q CA -0.830 55.055 55.803 0.138 0.000 0.806 158 Q CB 2.441 31.287 28.738 0.181 0.000 1.419 158 Q HN 0.620 nan 8.270 nan 0.000 0.427 159 F N 2.993 122.901 119.950 -0.070 0.000 3.287 159 F HA 0.388 4.915 4.527 0.000 0.000 0.379 159 F C -2.004 173.812 175.800 0.027 0.000 1.268 159 F CA -0.459 57.490 58.000 -0.084 0.000 1.220 159 F CB 0.851 39.840 39.000 -0.017 0.000 1.687 159 F HN 0.634 nan 8.300 nan 0.000 0.648 160 W N 2.911 123.906 121.300 -0.508 0.000 3.047 160 W HA 0.660 5.320 4.660 -0.001 0.000 0.341 160 W C 0.377 176.556 176.519 -0.566 0.000 1.225 160 W CA -1.334 55.608 57.345 -0.672 0.000 1.150 160 W CB 1.127 29.938 29.460 -1.081 0.000 1.470 160 W HN 1.106 nan 8.180 nan 0.000 0.578 161 G N 0.663 109.297 108.800 -0.277 0.000 2.159 161 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 161 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 161 G C -0.303 174.398 174.900 -0.331 0.000 0.977 161 G CA 0.324 45.286 45.100 -0.229 0.000 0.652 161 G HN 0.836 nan 8.290 nan 0.000 0.531 162 F N -0.624 119.115 119.950 -0.352 0.000 2.375 162 F HA 0.745 5.272 4.527 0.000 0.000 0.313 162 F C 0.910 176.642 175.800 -0.113 0.000 1.176 162 F CA -1.861 55.972 58.000 -0.278 0.000 1.142 162 F CB 0.432 39.218 39.000 -0.358 0.000 1.275 162 F HN 0.111 nan 8.300 nan 0.000 0.544 163 L N 2.287 123.616 121.223 0.175 0.000 2.525 163 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 163 L C -0.371 176.600 176.870 0.169 0.000 1.218 163 L CA 0.185 55.096 54.840 0.119 0.000 0.878 163 L CB 0.157 42.286 42.059 0.116 0.000 1.127 163 L HN 0.706 nan 8.230 nan 0.000 0.492 164 R N 4.166 124.711 120.500 0.076 0.000 2.476 164 R HA 0.453 4.793 4.340 -0.000 0.000 0.305 164 R C -1.433 174.915 176.300 0.080 0.000 0.965 164 R CA -0.812 55.339 56.100 0.085 0.000 0.867 164 R CB 1.610 31.913 30.300 0.006 0.000 1.176 164 R HN 0.724 nan 8.270 nan 0.000 0.447 165 D N 0.462 120.929 120.400 0.111 0.000 3.009 165 D HA -0.035 4.605 4.640 -0.000 0.000 0.318 165 D C 0.462 176.805 176.300 0.072 0.000 1.273 165 D CA -0.694 53.366 54.000 0.101 0.000 1.001 165 D CB 0.204 41.095 40.800 0.151 0.000 1.411 165 D HN 0.387 nan 8.370 nan 0.000 0.577 166 E N -0.585 119.619 120.200 0.005 0.000 2.511 166 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 166 E C 0.248 176.685 176.600 -0.272 0.000 1.066 166 E CA 0.513 56.824 56.400 -0.150 0.000 0.871 166 E CB -0.438 29.113 29.700 -0.248 0.000 0.863 166 E HN 0.548 nan 8.360 nan 0.000 0.520 167 Y N 0.980 121.303 120.300 0.039 0.000 2.458 167 Y HA 0.205 4.755 4.550 -0.000 0.000 0.256 167 Y C 0.594 176.524 175.900 0.049 0.000 1.159 167 Y CA 0.055 58.178 58.100 0.038 0.000 1.261 167 Y CB 0.888 39.370 38.460 0.036 0.000 1.119 167 Y HN -0.143 nan 8.280 nan 0.000 0.524 168 T N 0.159 114.816 114.554 0.172 0.000 2.767 168 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 168 T C 1.112 175.884 174.700 0.120 0.000 0.963 168 T CA 0.110 62.311 62.100 0.168 0.000 1.019 168 T CB 1.273 70.263 68.868 0.204 0.000 0.923 168 T HN 0.361 nan 8.240 nan 0.000 0.468 169 T N 0.408 115.028 114.554 0.110 0.000 2.958 169 T HA 0.217 4.567 4.350 -0.000 0.000 0.256 169 T C 0.577 175.335 174.700 0.096 0.000 0.983 169 T CA -0.454 61.694 62.100 0.079 0.000 0.924 169 T CB -0.113 68.779 68.868 0.041 0.000 1.136 169 T HN 0.311 nan 8.240 nan 0.000 0.506 170 L N 3.286 124.586 121.223 0.128 0.000 2.513 170 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 170 L C -0.080 176.966 176.870 0.294 0.000 1.187 170 L CA 0.088 55.020 54.840 0.153 0.000 0.895 170 L CB 0.170 42.273 42.059 0.073 0.000 1.147 170 L HN -0.012 nan 8.230 nan 0.000 0.483 171 K N 4.906 125.435 120.400 0.215 0.000 2.218 171 K HA 0.206 4.526 4.320 -0.000 0.000 0.276 171 K C -0.197 176.582 176.600 0.297 0.000 1.022 171 K CA -0.328 56.090 56.287 0.218 0.000 0.946 171 K CB 0.690 33.279 32.500 0.149 0.000 1.000 171 K HN 0.651 nan 8.250 nan 0.000 0.468 172 E N 0.825 121.142 120.200 0.195 0.000 2.415 172 E HA 0.017 4.367 4.350 -0.000 0.000 0.262 172 E C -0.037 176.613 176.600 0.083 0.000 1.038 172 E CA 0.540 56.974 56.400 0.056 0.000 0.921 172 E CB 0.653 30.236 29.700 -0.194 0.000 0.950 172 E HN 0.362 nan 8.360 nan 0.000 0.438 173 T N 1.632 116.151 114.554 -0.059 0.000 2.900 173 T HA 0.287 4.637 4.350 -0.000 0.000 0.303 173 T C -0.911 173.772 174.700 -0.028 0.000 1.142 173 T CA -0.667 61.515 62.100 0.137 0.000 1.007 173 T CB 0.694 69.700 68.868 0.230 0.000 1.156 173 T HN 0.581 nan 8.240 nan 0.000 0.490 174 W N 1.915 123.334 121.300 0.197 0.000 2.846 174 W HA 0.309 4.969 4.660 -0.000 0.000 0.391 174 W C -0.073 176.538 176.519 0.154 0.000 1.011 174 W CA -0.362 57.097 57.345 0.189 0.000 1.832 174 W CB 0.608 30.093 29.460 0.042 0.000 1.151 174 W HN 0.612 nan 8.180 nan 0.000 0.582 175 D N 0.950 121.538 120.400 0.313 0.000 2.548 175 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 175 D C -0.574 175.841 176.300 0.191 0.000 1.345 175 D CA -0.041 54.090 54.000 0.218 0.000 0.945 175 D CB 0.974 41.894 40.800 0.200 0.000 1.499 175 D HN 0.047 nan 8.370 nan 0.000 0.579 176 R N 2.074 122.656 120.500 0.137 0.000 2.781 176 R HA 0.677 5.017 4.340 -0.000 0.000 0.269 176 R C -0.748 175.562 176.300 0.016 0.000 1.025 176 R CA -0.996 55.176 56.100 0.120 0.000 0.914 176 R CB 0.815 31.209 30.300 0.156 0.000 1.236 176 R HN 0.176 nan 8.270 nan 0.000 0.465 177 I N 1.274 121.814 120.570 -0.050 0.000 2.519 177 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 177 I C -0.594 175.486 176.117 -0.061 0.000 1.047 177 I CA -0.757 60.446 61.300 -0.162 0.000 1.381 177 I CB 1.301 39.065 38.000 -0.394 0.000 1.417 177 I HN 0.394 nan 8.210 nan 0.000 0.540 178 L N 6.240 127.426 121.223 -0.063 0.000 2.406 178 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 178 L C -0.723 176.213 176.870 0.109 0.000 0.980 178 L CA 0.228 55.086 54.840 0.030 0.000 0.831 178 L CB 1.657 43.728 42.059 0.020 0.000 1.253 178 L HN 0.543 nan 8.230 nan 0.000 0.406 179 S N 3.084 118.834 115.700 0.084 0.000 2.536 179 S HA 0.892 5.362 4.470 -0.000 0.000 0.287 179 S C -0.869 173.749 174.600 0.029 0.000 1.101 179 S CA -0.165 58.077 58.200 0.070 0.000 0.950 179 S CB 1.530 64.766 63.200 0.060 0.000 1.056 179 S HN 0.899 nan 8.310 nan 0.000 0.481 180 T N 1.786 116.311 114.554 -0.049 0.000 2.792 180 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 180 T C -2.371 172.268 174.700 -0.102 0.000 1.310 180 T CA -0.630 61.427 62.100 -0.073 0.000 1.007 180 T CB 1.389 70.221 68.868 -0.061 0.000 1.335 180 T HN 0.595 nan 8.240 nan 0.000 0.504 181 D N 2.225 122.584 120.400 -0.068 0.000 2.414 181 D HA 0.414 5.054 4.640 -0.000 0.000 0.232 181 D C -0.232 176.049 176.300 -0.031 0.000 1.070 181 D CA -0.160 53.807 54.000 -0.055 0.000 0.839 181 D CB 1.713 42.493 40.800 -0.035 0.000 1.079 181 D HN 0.287 nan 8.370 nan 0.000 0.521 182 V N 2.583 122.478 119.914 -0.032 0.000 2.508 182 V HA 0.081 4.201 4.120 -0.000 0.000 0.281 182 V C 0.432 176.551 176.094 0.041 0.000 1.041 182 V CA 0.009 62.327 62.300 0.030 0.000 1.016 182 V CB 1.241 33.088 31.823 0.039 0.000 0.984 182 V HN 0.437 nan 8.190 nan 0.000 0.478 183 D N 4.146 124.579 120.400 0.055 0.000 2.440 183 D HA 0.629 5.269 4.640 -0.000 0.000 0.239 183 D C -0.561 175.708 176.300 -0.051 0.000 1.084 183 D CA -0.155 53.852 54.000 0.011 0.000 0.843 183 D CB 1.824 42.624 40.800 -0.000 0.000 1.097 183 D HN 0.678 nan 8.370 nan 0.000 0.531 184 A N 2.946 125.696 122.820 -0.118 0.000 2.356 184 A HA 0.672 4.992 4.320 -0.000 0.000 0.310 184 A C -0.478 177.033 177.584 -0.121 0.000 1.075 184 A CA -0.578 51.242 52.037 -0.362 0.000 0.746 184 A CB 1.557 20.211 19.000 -0.578 0.000 1.221 184 A HN 0.372 nan 8.150 nan 0.000 0.443 185 T N 2.369 116.829 114.554 -0.156 0.000 2.824 185 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 185 T C -0.950 173.745 174.700 -0.008 0.000 0.993 185 T CA -0.064 61.922 62.100 -0.190 0.000 0.967 185 T CB 0.595 69.354 68.868 -0.183 0.000 0.960 185 T HN 0.734 nan 8.240 nan 0.000 0.441 186 W N 2.262 123.473 121.300 -0.147 0.000 2.587 186 W HA 0.681 5.341 4.660 0.000 0.000 0.324 186 W C -0.426 175.952 176.519 -0.235 0.000 1.040 186 W CA -1.073 56.132 57.345 -0.234 0.000 1.222 186 W CB 0.897 30.168 29.460 -0.316 0.000 1.381 186 W HN 0.470 nan 8.180 nan 0.000 0.483 187 Q N 3.397 123.125 119.800 -0.120 0.000 2.314 187 Q HA 0.261 4.600 4.340 -0.000 0.000 0.259 187 Q C -1.210 174.718 176.000 -0.119 0.000 0.951 187 Q CA -0.635 55.114 55.803 -0.090 0.000 0.909 187 Q CB 0.951 29.664 28.738 -0.041 0.000 1.236 187 Q HN 0.741 nan 8.270 nan 0.000 0.444 188 W N 3.417 124.736 121.300 0.032 0.000 2.237 188 W HA 0.211 4.872 4.660 0.000 0.000 0.335 188 W C 0.624 177.026 176.519 -0.195 0.000 1.230 188 W CA -0.277 57.059 57.345 -0.015 0.000 1.253 188 W CB 0.555 30.064 29.460 0.081 0.000 1.129 188 W HN 0.483 nan 8.180 nan 0.000 0.590 189 K N 3.372 123.756 120.400 -0.026 0.000 2.469 189 K HA -0.133 4.187 4.320 -0.000 0.000 0.274 189 K C 0.509 176.856 176.600 -0.422 0.000 0.983 189 K CA -0.352 55.830 56.287 -0.176 0.000 0.974 189 K CB 0.333 32.752 32.500 -0.134 0.000 0.913 189 K HN 0.602 nan 8.250 nan 0.000 0.493 190 N N 2.713 121.264 118.700 -0.248 0.000 2.356 190 N HA -0.077 4.663 4.740 -0.000 0.000 0.252 190 N C -1.199 174.136 175.510 -0.292 0.000 1.241 190 N CA 0.342 53.264 53.050 -0.212 0.000 0.861 190 N CB 0.160 38.610 38.487 -0.062 0.000 1.075 190 N HN 0.285 nan 8.380 nan 0.000 0.461 191 F N 0.691 120.700 119.950 0.098 0.000 2.450 191 F HA 0.186 4.713 4.527 0.000 0.000 0.332 191 F C 1.783 177.621 175.800 0.064 0.000 1.093 191 F CA -0.827 57.230 58.000 0.095 0.000 1.003 191 F CB 1.646 40.708 39.000 0.103 0.000 1.151 191 F HN 0.518 nan 8.300 nan 0.000 0.474 192 S N 0.216 116.074 115.700 0.263 0.000 2.453 192 S HA 0.435 4.905 4.470 -0.000 0.000 0.231 192 S C 0.800 175.469 174.600 0.114 0.000 1.005 192 S CA 0.557 58.844 58.200 0.145 0.000 0.949 192 S CB -0.344 62.923 63.200 0.111 0.000 0.774 192 S HN 1.074 nan 8.310 nan 0.000 0.510 193 G N -0.189 108.686 108.800 0.126 0.000 2.323 193 G HA2 0.352 4.312 3.960 -0.000 0.000 0.291 193 G HA3 0.352 4.312 3.960 -0.000 0.000 0.291 193 G C -0.078 174.836 174.900 0.023 0.000 1.278 193 G CA -0.338 44.800 45.100 0.063 0.000 0.860 193 G HN 0.142 nan 8.290 nan 0.000 0.504 194 L N 0.176 121.392 121.223 -0.012 0.000 2.046 194 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 194 L C 3.074 179.906 176.870 -0.064 0.000 1.077 194 L CA 2.261 57.072 54.840 -0.048 0.000 0.747 194 L CB -0.152 41.878 42.059 -0.048 0.000 0.896 194 L HN 0.802 nan 8.230 nan 0.000 0.432 195 Q N -0.104 119.668 119.800 -0.046 0.000 2.096 195 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 195 Q C 2.065 178.011 176.000 -0.089 0.000 0.982 195 Q CA 2.115 57.882 55.803 -0.059 0.000 0.850 195 Q CB -0.039 28.675 28.738 -0.039 0.000 0.901 195 Q HN 0.487 nan 8.270 nan 0.000 0.422 196 E N -0.797 119.370 120.200 -0.055 0.000 2.072 196 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 196 E C 1.998 178.461 176.600 -0.228 0.000 0.985 196 E CA 1.247 57.611 56.400 -0.060 0.000 0.801 196 E CB 0.165 29.944 29.700 0.133 0.000 0.750 196 E HN 0.266 nan 8.360 nan 0.000 0.452 197 V N 1.185 120.916 119.914 -0.305 0.000 2.287 197 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 197 V C 2.404 178.371 176.094 -0.211 0.000 1.053 197 V CA 2.015 64.047 62.300 -0.447 0.000 1.027 197 V CB -0.543 31.087 31.823 -0.323 0.000 0.646 197 V HN 0.254 nan 8.190 nan 0.000 0.447 198 R N 0.715 121.125 120.500 -0.151 0.000 2.159 198 R HA -0.144 4.196 4.340 -0.000 0.000 0.237 198 R C 2.504 178.709 176.300 -0.160 0.000 1.131 198 R CA 1.609 57.642 56.100 -0.111 0.000 0.982 198 R CB -0.459 29.787 30.300 -0.090 0.000 0.868 198 R HN 0.723 nan 8.270 nan 0.000 0.453 199 S N -0.286 115.261 115.700 -0.255 0.000 2.481 199 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 199 S C 1.232 175.561 174.600 -0.451 0.000 0.996 199 S CA 0.701 58.693 58.200 -0.346 0.000 0.942 199 S CB -0.054 62.889 63.200 -0.428 0.000 0.768 199 S HN 0.371 nan 8.310 nan 0.000 0.520 200 H N 0.181 119.092 119.070 -0.265 0.000 2.594 200 H HA 0.408 4.964 4.556 -0.000 0.000 0.279 200 H C 1.752 176.728 175.328 -0.586 0.000 1.042 200 H CA -0.051 55.749 56.048 -0.413 0.000 1.177 200 H CB 0.181 29.604 29.762 -0.564 0.000 1.524 200 H HN 0.249 nan 8.280 nan 0.000 0.537 201 V N 1.994 121.782 119.914 -0.210 0.000 2.324 201 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 201 V C -0.447 175.610 176.094 -0.061 0.000 1.060 201 V CA 2.062 64.344 62.300 -0.031 0.000 1.042 201 V CB -0.960 30.892 31.823 0.049 0.000 0.650 201 V HN 0.348 nan 8.190 nan 0.000 0.450 202 P HA -0.140 nan 4.420 nan 0.000 0.219 202 P C 1.427 178.719 177.300 -0.014 0.000 1.146 202 P CA 1.257 64.350 63.100 -0.012 0.000 0.808 202 P CB -0.087 31.607 31.700 -0.010 0.000 0.779 203 K N -1.912 118.399 120.400 -0.147 0.000 2.283 203 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 203 K C 1.588 178.230 176.600 0.071 0.000 1.048 203 K CA 0.948 57.194 56.287 -0.069 0.000 0.948 203 K CB -0.407 32.010 32.500 -0.137 0.000 0.742 203 K HN 0.147 nan 8.250 nan 0.000 0.458 204 F N 1.809 121.843 119.950 0.140 0.000 2.128 204 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 204 F C 1.971 177.984 175.800 0.354 0.000 1.100 204 F CA 1.082 59.222 58.000 0.234 0.000 1.260 204 F CB -0.532 38.487 39.000 0.031 0.000 1.009 204 F HN -0.030 nan 8.300 nan 0.000 0.476 205 D N 0.053 120.703 120.400 0.416 0.000 2.144 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 205 D C 2.339 178.887 176.300 0.412 0.000 0.978 205 D CA 1.344 55.574 54.000 0.382 0.000 0.833 205 D CB -0.585 40.361 40.800 0.242 0.000 0.961 205 D HN 0.195 nan 8.370 nan 0.000 0.470 206 A N 0.197 123.189 122.820 0.286 0.000 1.902 206 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 206 A C 2.343 180.025 177.584 0.164 0.000 1.181 206 A CA 1.997 54.153 52.037 0.198 0.000 0.623 206 A CB -0.797 18.281 19.000 0.131 0.000 0.818 206 A HN 0.212 nan 8.150 nan 0.000 0.443 207 T N -1.798 112.902 114.554 0.243 0.000 2.857 207 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 207 T C 1.461 176.126 174.700 -0.058 0.000 1.048 207 T CA 1.254 63.402 62.100 0.081 0.000 1.139 207 T CB -0.330 68.684 68.868 0.244 0.000 0.874 207 T HN 0.761 nan 8.240 nan 0.000 0.455 208 W N 2.471 123.855 121.300 0.140 0.000 2.335 208 W HA -0.142 4.518 4.660 0.000 0.000 0.311 208 W C 2.477 178.987 176.519 -0.016 0.000 1.213 208 W CA 1.343 58.789 57.345 0.169 0.000 1.274 208 W CB -0.590 29.119 29.460 0.414 0.000 1.148 208 W HN 0.220 nan 8.180 nan 0.000 0.498 209 A N -0.164 122.630 122.820 -0.042 0.000 1.908 209 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 209 A C 1.929 179.302 177.584 -0.352 0.000 1.181 209 A CA 2.507 54.349 52.037 -0.326 0.000 0.627 209 A CB -1.391 17.633 19.000 0.040 0.000 0.818 209 A HN 0.358 nan 8.150 nan 0.000 0.445 210 T N -0.055 114.344 114.554 -0.258 0.000 2.777 210 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 210 T C 2.255 176.750 174.700 -0.342 0.000 1.040 210 T CA 1.426 63.376 62.100 -0.251 0.000 1.141 210 T CB -0.417 68.331 68.868 -0.201 0.000 0.868 210 T HN 0.592 nan 8.240 nan 0.000 0.444 211 A N 1.563 124.069 122.820 -0.524 0.000 1.908 211 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 211 A C 2.283 179.630 177.584 -0.395 0.000 1.181 211 A CA 1.809 53.503 52.037 -0.572 0.000 0.627 211 A CB -0.553 17.776 19.000 -1.119 0.000 0.818 211 A HN 0.397 nan 8.150 nan 0.000 0.445 212 R N -0.351 119.844 120.500 -0.508 0.000 2.066 212 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 212 R C 2.333 178.480 176.300 -0.256 0.000 1.131 212 R CA 1.713 57.563 56.100 -0.418 0.000 0.955 212 R CB -0.295 29.589 30.300 -0.693 0.000 0.851 212 R HN 0.766 nan 8.270 nan 0.000 0.432 213 E N -0.098 119.949 120.200 -0.254 0.000 2.051 213 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 213 E C 1.812 178.348 176.600 -0.105 0.000 0.991 213 E CA 1.615 57.922 56.400 -0.154 0.000 0.799 213 E CB 0.031 29.648 29.700 -0.138 0.000 0.748 213 E HN 0.208 nan 8.360 nan 0.000 0.449 214 V N 1.087 120.929 119.914 -0.119 0.000 2.343 214 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 214 V C 2.445 178.516 176.094 -0.039 0.000 1.051 214 V CA 2.145 64.397 62.300 -0.079 0.000 1.036 214 V CB -0.740 31.026 31.823 -0.096 0.000 0.654 214 V HN 0.400 nan 8.190 nan 0.000 0.451 215 T N 0.315 114.852 114.554 -0.028 0.000 2.708 215 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 215 T C 1.871 176.590 174.700 0.031 0.000 1.037 215 T CA 1.384 63.502 62.100 0.028 0.000 1.146 215 T CB -0.271 68.634 68.868 0.063 0.000 0.865 215 T HN 0.123 nan 8.240 nan 0.000 0.435 216 L N 1.210 122.431 121.223 -0.004 0.000 2.005 216 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 216 L C 2.397 179.311 176.870 0.074 0.000 1.072 216 L CA 1.746 56.602 54.840 0.027 0.000 0.744 216 L CB -0.989 41.059 42.059 -0.018 0.000 0.895 216 L HN 0.222 nan 8.230 nan 0.000 0.433 217 K N -1.211 119.203 120.400 0.023 0.000 2.097 217 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 217 K C 1.871 178.485 176.600 0.024 0.000 1.050 217 K CA 1.582 57.880 56.287 0.019 0.000 0.938 217 K CB 0.092 32.586 32.500 -0.009 0.000 0.718 217 K HN 0.263 nan 8.250 nan 0.000 0.442 218 T N 0.810 115.377 114.554 0.022 0.000 2.777 218 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 218 T C 1.350 176.068 174.700 0.028 0.000 1.040 218 T CA 1.285 63.389 62.100 0.007 0.000 1.141 218 T CB -0.355 68.503 68.868 -0.017 0.000 0.868 218 T HN 0.296 nan 8.240 nan 0.000 0.444 219 F N 2.283 122.197 119.950 -0.061 0.000 2.102 219 F HA -0.022 4.505 4.527 0.000 0.000 0.298 219 F C 2.422 178.197 175.800 -0.042 0.000 1.105 219 F CA 1.141 59.108 58.000 -0.056 0.000 1.239 219 F CB -0.544 38.425 39.000 -0.051 0.000 0.991 219 F HN 0.138 nan 8.300 nan 0.000 0.474 220 A N -0.368 122.473 122.820 0.035 0.000 1.968 220 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 220 A C 2.078 179.596 177.584 -0.110 0.000 1.169 220 A CA 1.719 53.722 52.037 -0.057 0.000 0.638 220 A CB -0.609 18.423 19.000 0.053 0.000 0.812 220 A HN 0.571 nan 8.150 nan 0.000 0.446 221 E N -0.626 119.531 120.200 -0.073 0.000 2.364 221 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 221 E C -0.312 176.246 176.600 -0.070 0.000 0.990 221 E CA -0.107 56.258 56.400 -0.059 0.000 0.886 221 E CB 0.117 29.799 29.700 -0.030 0.000 0.866 221 E HN 0.495 nan 8.360 nan 0.000 0.493 222 D N 1.473 121.817 120.400 -0.093 0.000 2.383 222 D HA -0.035 4.605 4.640 -0.000 0.000 0.252 222 D C -0.248 175.995 176.300 -0.095 0.000 1.166 222 D CA 0.021 53.973 54.000 -0.080 0.000 0.879 222 D CB 0.426 41.179 40.800 -0.077 0.000 1.164 222 D HN -0.144 nan 8.370 nan 0.000 0.462 223 N N 3.033 121.706 118.700 -0.046 0.000 2.605 223 N HA -0.034 4.705 4.740 -0.000 0.000 0.258 223 N C -0.914 174.588 175.510 -0.013 0.000 1.156 223 N CA -0.053 52.983 53.050 -0.022 0.000 1.008 223 N CB 0.027 38.528 38.487 0.024 0.000 1.354 223 N HN 0.235 nan 8.380 nan 0.000 0.509 224 S N 2.239 117.910 115.700 -0.049 0.000 2.516 224 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 224 S C 1.318 175.907 174.600 -0.018 0.000 1.286 224 S CA -0.225 57.947 58.200 -0.047 0.000 1.066 224 S CB 0.694 63.842 63.200 -0.087 0.000 0.884 224 S HN 0.537 nan 8.310 nan 0.000 0.491 225 A N 4.165 126.965 122.820 -0.034 0.000 2.067 225 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 225 A C 0.917 178.488 177.584 -0.022 0.000 1.156 225 A CA 0.811 52.796 52.037 -0.087 0.000 0.683 225 A CB -0.469 18.450 19.000 -0.135 0.000 0.808 225 A HN 1.611 nan 8.150 nan 0.000 0.455 226 S N -4.168 111.541 115.700 0.014 0.000 2.688 226 S HA 0.245 4.715 4.470 -0.000 0.000 0.266 226 S C 0.371 174.954 174.600 -0.028 0.000 1.061 226 S CA -0.030 58.197 58.200 0.044 0.000 0.844 226 S CB 0.389 63.679 63.200 0.150 0.000 1.103 226 S HN 0.301 nan 8.310 nan 0.000 0.471 227 V N 1.592 121.462 119.914 -0.074 0.000 2.358 227 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 227 V C 2.739 178.813 176.094 -0.033 0.000 1.047 227 V CA 2.539 64.807 62.300 -0.053 0.000 1.035 227 V CB -1.353 30.427 31.823 -0.072 0.000 0.658 227 V HN 0.856 nan 8.190 nan 0.000 0.452 228 Q N 0.628 120.414 119.800 -0.023 0.000 2.029 228 Q HA -0.253 4.087 4.340 -0.000 0.000 0.209 228 Q C 2.351 178.359 176.000 0.014 0.000 0.999 228 Q CA 2.575 58.378 55.803 -0.000 0.000 0.857 228 Q CB -0.875 27.864 28.738 0.003 0.000 0.926 228 Q HN 0.653 nan 8.270 nan 0.000 0.415 229 A N -0.499 122.322 122.820 0.002 0.000 1.898 229 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 229 A C 2.289 179.888 177.584 0.025 0.000 1.181 229 A CA 1.944 53.986 52.037 0.008 0.000 0.620 229 A CB -0.896 18.090 19.000 -0.024 0.000 0.819 229 A HN 0.411 nan 8.150 nan 0.000 0.442 230 T N 0.626 115.173 114.554 -0.012 0.000 2.857 230 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 230 T C 1.997 176.645 174.700 -0.085 0.000 1.048 230 T CA 1.705 63.784 62.100 -0.035 0.000 1.139 230 T CB -0.361 68.484 68.868 -0.038 0.000 0.874 230 T HN 0.719 nan 8.240 nan 0.000 0.455 231 M N -0.378 119.152 119.600 -0.116 0.000 2.254 231 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 231 M C 2.206 178.374 176.300 -0.221 0.000 1.066 231 M CA 1.521 56.640 55.300 -0.302 0.000 1.123 231 M CB -0.821 31.620 32.600 -0.266 0.000 1.388 231 M HN 0.161 nan 8.290 nan 0.000 0.425 232 Y N 2.104 122.322 120.300 -0.137 0.000 2.165 232 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 232 Y C 2.163 178.018 175.900 -0.076 0.000 1.155 232 Y CA 2.027 60.082 58.100 -0.076 0.000 1.164 232 Y CB -0.185 38.248 38.460 -0.045 0.000 0.978 232 Y HN 0.232 nan 8.280 nan 0.000 0.513 233 K N -0.443 119.940 120.400 -0.028 0.000 2.063 233 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 233 K C 2.044 178.556 176.600 -0.146 0.000 1.048 233 K CA 2.100 58.343 56.287 -0.073 0.000 0.928 233 K CB -0.293 32.194 32.500 -0.022 0.000 0.713 233 K HN 0.432 nan 8.250 nan 0.000 0.442 234 M N 0.307 119.795 119.600 -0.187 0.000 2.099 234 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 234 M C 2.504 178.756 176.300 -0.079 0.000 1.067 234 M CA 1.612 56.817 55.300 -0.157 0.000 1.124 234 M CB -0.410 32.009 32.600 -0.302 0.000 1.353 234 M HN 0.179 nan 8.290 nan 0.000 0.410 235 A N 0.131 122.895 122.820 -0.093 0.000 1.902 235 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 235 A C 1.997 179.480 177.584 -0.168 0.000 1.181 235 A CA 2.084 54.116 52.037 -0.009 0.000 0.623 235 A CB -0.830 18.164 19.000 -0.011 0.000 0.818 235 A HN 0.561 nan 8.150 nan 0.000 0.443 236 E N -0.454 119.553 120.200 -0.323 0.000 2.077 236 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 236 E C 2.214 178.718 176.600 -0.159 0.000 0.989 236 E CA 1.525 57.753 56.400 -0.287 0.000 0.800 236 E CB -0.152 29.346 29.700 -0.336 0.000 0.746 236 E HN 0.762 nan 8.360 nan 0.000 0.452 237 Q N 0.028 119.750 119.800 -0.131 0.000 2.084 237 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 237 Q C 2.307 178.240 176.000 -0.111 0.000 0.978 237 Q CA 1.545 57.288 55.803 -0.101 0.000 0.844 237 Q CB -0.082 28.604 28.738 -0.087 0.000 0.898 237 Q HN 0.403 nan 8.270 nan 0.000 0.426 238 I N 0.451 120.948 120.570 -0.123 0.000 2.226 238 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 238 I C 2.092 178.112 176.117 -0.162 0.000 1.100 238 I CA 1.061 62.261 61.300 -0.167 0.000 1.374 238 I CB -0.217 37.668 38.000 -0.192 0.000 1.057 238 I HN 0.209 nan 8.210 nan 0.000 0.413 239 L N 0.466 121.609 121.223 -0.134 0.000 2.131 239 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 239 L C 2.727 179.538 176.870 -0.097 0.000 1.092 239 L CA 1.234 56.003 54.840 -0.118 0.000 0.759 239 L CB -0.616 41.382 42.059 -0.101 0.000 0.903 239 L HN 0.255 nan 8.230 nan 0.000 0.435 240 A N -0.512 122.254 122.820 -0.090 0.000 2.014 240 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 240 A C 2.324 179.869 177.584 -0.065 0.000 1.163 240 A CA 1.099 53.096 52.037 -0.067 0.000 0.652 240 A CB -0.269 18.695 19.000 -0.060 0.000 0.808 240 A HN 0.323 nan 8.150 nan 0.000 0.449 241 R N -1.906 118.543 120.500 -0.085 0.000 2.334 241 R HA 0.122 4.461 4.340 -0.000 0.000 0.212 241 R C -0.103 176.152 176.300 -0.076 0.000 0.897 241 R CA 0.240 56.294 56.100 -0.077 0.000 1.056 241 R CB 0.402 30.647 30.300 -0.091 0.000 1.046 241 R HN 0.421 nan 8.270 nan 0.000 0.513 242 Q N 0.040 119.781 119.800 -0.097 0.000 2.350 242 Q HA 0.093 4.433 4.340 -0.000 0.000 0.255 242 Q C -0.319 175.632 176.000 -0.082 0.000 0.951 242 Q CA -0.188 55.564 55.803 -0.085 0.000 0.751 242 Q CB 1.854 30.505 28.738 -0.145 0.000 1.296 242 Q HN -0.192 nan 8.270 nan 0.000 0.453 243 Q N 3.008 122.790 119.800 -0.030 0.000 2.245 243 Q HA 0.097 4.437 4.340 -0.000 0.000 0.201 243 Q C 0.647 176.639 176.000 -0.014 0.000 0.955 243 Q CA 0.955 56.745 55.803 -0.022 0.000 0.870 243 Q CB 0.243 28.982 28.738 0.001 0.000 0.945 243 Q HN 0.714 nan 8.270 nan 0.000 0.461 244 L N 0.427 121.666 121.223 0.026 0.000 2.551 244 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 244 L C 0.022 176.894 176.870 0.004 0.000 1.153 244 L CA 0.600 55.493 54.840 0.088 0.000 0.851 244 L CB -0.639 41.603 42.059 0.306 0.000 0.959 244 L HN 0.193 nan 8.230 nan 0.000 0.451 245 I N -0.227 120.233 120.570 -0.184 0.000 2.416 245 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 245 I C 1.491 177.526 176.117 -0.137 0.000 1.051 245 I CA 0.215 61.349 61.300 -0.276 0.000 1.375 245 I CB 0.793 38.599 38.000 -0.323 0.000 1.407 245 I HN 0.220 nan 8.210 nan 0.000 0.516 246 E N 3.106 123.242 120.200 -0.107 0.000 2.166 246 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 246 E C 0.112 176.680 176.600 -0.054 0.000 0.967 246 E CA 0.734 57.096 56.400 -0.063 0.000 0.840 246 E CB 0.490 30.163 29.700 -0.046 0.000 0.795 246 E HN 0.800 nan 8.360 nan 0.000 0.470 247 T N -1.963 112.557 114.554 -0.057 0.000 2.883 247 T HA 0.584 4.934 4.350 -0.000 0.000 0.301 247 T C -0.721 173.964 174.700 -0.026 0.000 1.158 247 T CA -0.918 61.161 62.100 -0.034 0.000 1.007 247 T CB 2.195 71.053 68.868 -0.017 0.000 1.186 247 T HN -0.174 nan 8.240 nan 0.000 0.499 248 V N 1.263 121.174 119.914 -0.005 0.000 2.588 248 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 248 V C -0.411 175.701 176.094 0.031 0.000 1.042 248 V CA -0.699 61.611 62.300 0.017 0.000 0.877 248 V CB 1.629 33.466 31.823 0.025 0.000 0.996 248 V HN 1.070 nan 8.190 nan 0.000 0.425 249 E N 2.763 122.955 120.200 -0.014 0.000 2.222 249 E HA 0.605 4.955 4.350 -0.000 0.000 0.267 249 E C -2.055 174.517 176.600 -0.046 0.000 0.884 249 E CA -0.580 55.829 56.400 0.015 0.000 0.764 249 E CB 2.042 31.738 29.700 -0.007 0.000 1.169 249 E HN 0.628 nan 8.360 nan 0.000 0.413 250 Y N 1.073 121.390 120.300 0.028 0.000 2.446 250 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 250 Y C -0.245 175.664 175.900 0.015 0.000 0.984 250 Y CA -0.570 57.546 58.100 0.026 0.000 1.058 250 Y CB 2.512 40.986 38.460 0.024 0.000 1.220 250 Y HN 0.348 nan 8.280 nan 0.000 0.455 251 S N 3.842 119.642 115.700 0.167 0.000 2.756 251 S HA 0.670 5.140 4.470 -0.000 0.000 0.303 251 S C -2.029 172.622 174.600 0.086 0.000 1.135 251 S CA -0.452 57.803 58.200 0.092 0.000 1.066 251 S CB 0.097 63.320 63.200 0.038 0.000 1.008 251 S HN 0.448 nan 8.310 nan 0.000 0.482 252 L N 7.332 128.592 121.223 0.062 0.000 2.372 252 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 252 L C -2.232 174.631 176.870 -0.012 0.000 0.989 252 L CA -1.913 52.946 54.840 0.032 0.000 0.841 252 L CB 1.845 43.924 42.059 0.033 0.000 1.225 252 L HN 0.445 nan 8.230 nan 0.000 0.414 253 P HA 0.132 nan 4.420 nan 0.000 0.274 253 P C -0.735 176.504 177.300 -0.103 0.000 1.231 253 P CA -0.448 62.610 63.100 -0.070 0.000 0.790 253 P CB 1.044 32.702 31.700 -0.071 0.000 0.951 254 N N 1.947 120.540 118.700 -0.179 0.000 2.501 254 N HA 0.127 4.867 4.740 -0.000 0.000 0.245 254 N C -0.824 174.391 175.510 -0.491 0.000 0.974 254 N CA -0.294 52.595 53.050 -0.269 0.000 0.941 254 N CB 0.153 38.485 38.487 -0.259 0.000 1.122 254 N HN 0.174 nan 8.380 nan 0.000 0.507 255 K N 3.400 123.642 120.400 -0.263 0.000 2.250 255 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 255 K C -0.374 176.169 176.600 -0.095 0.000 1.098 255 K CA -0.599 55.562 56.287 -0.209 0.000 0.916 255 K CB 0.550 33.026 32.500 -0.040 0.000 1.209 255 K HN 0.469 nan 8.250 nan 0.000 0.461 256 H N 2.106 121.170 119.070 -0.011 0.000 2.764 256 H HA 0.048 4.604 4.556 -0.000 0.000 0.341 256 H C -0.586 174.703 175.328 -0.065 0.000 1.072 256 H CA 0.243 56.316 56.048 0.041 0.000 1.444 256 H CB 0.380 30.135 29.762 -0.011 0.000 1.458 256 H HN 0.390 nan 8.280 nan 0.000 0.572 257 Y N 2.625 123.019 120.300 0.156 0.000 2.345 257 Y HA 0.166 4.716 4.550 -0.000 0.000 0.331 257 Y C -0.353 175.831 175.900 0.473 0.000 0.959 257 Y CA -0.653 57.545 58.100 0.162 0.000 1.204 257 Y CB 0.465 38.936 38.460 0.018 0.000 1.135 257 Y HN 0.376 nan 8.280 nan 0.000 0.477 258 F N 2.052 122.213 119.950 0.351 0.000 2.394 258 F HA 0.304 4.831 4.527 -0.000 0.000 0.340 258 F C 0.882 176.883 175.800 0.335 0.000 1.105 258 F CA -1.787 56.392 58.000 0.299 0.000 1.124 258 F CB 0.778 39.868 39.000 0.151 0.000 1.145 258 F HN 0.466 nan 8.300 nan 0.000 0.505 259 E N 2.781 123.201 120.200 0.366 0.000 2.422 259 E HA 0.206 4.556 4.350 -0.000 0.000 0.260 259 E C -0.666 175.944 176.600 0.016 0.000 1.108 259 E CA 0.148 56.517 56.400 -0.052 0.000 0.943 259 E CB 0.896 30.549 29.700 -0.078 0.000 0.961 259 E HN 0.376 nan 8.360 nan 0.000 0.443 260 I N 1.743 122.266 120.570 -0.079 0.000 2.447 260 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 260 I C -0.442 175.687 176.117 0.020 0.000 1.023 260 I CA -0.803 60.512 61.300 0.025 0.000 1.083 260 I CB 1.599 39.626 38.000 0.045 0.000 1.245 260 I HN 0.343 nan 8.210 nan 0.000 0.434 261 D N 7.122 127.577 120.400 0.091 0.000 2.325 261 D HA 0.268 4.907 4.640 -0.000 0.000 0.251 261 D C 0.229 176.632 176.300 0.172 0.000 1.196 261 D CA 0.157 54.221 54.000 0.106 0.000 0.866 261 D CB 1.253 42.134 40.800 0.134 0.000 1.101 261 D HN 0.477 nan 8.370 nan 0.000 0.476 262 L N 2.898 124.101 121.223 -0.033 0.000 2.808 262 L HA 0.030 4.370 4.340 -0.000 0.000 0.246 262 L C 2.101 178.695 176.870 -0.461 0.000 1.153 262 L CA -0.083 54.552 54.840 -0.342 0.000 0.956 262 L CB 0.178 42.074 42.059 -0.272 0.000 1.270 262 L HN 0.337 nan 8.230 nan 0.000 0.528 263 S N 0.407 116.005 115.700 -0.171 0.000 2.419 263 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 263 S C 1.787 176.343 174.600 -0.073 0.000 1.016 263 S CA 0.567 58.709 58.200 -0.096 0.000 0.974 263 S CB -0.511 62.692 63.200 0.005 0.000 0.786 263 S HN 0.690 nan 8.310 nan 0.000 0.492 264 W N 1.690 123.019 121.300 0.048 0.000 2.424 264 W HA 0.068 4.727 4.660 -0.000 0.000 0.264 264 W C 0.684 177.250 176.519 0.078 0.000 1.229 264 W CA 0.581 57.956 57.345 0.050 0.000 1.208 264 W CB -1.119 28.370 29.460 0.049 0.000 1.127 264 W HN 0.519 nan 8.180 nan 0.000 0.588 265 H N 1.675 120.323 119.070 -0.703 0.000 2.673 265 H HA 0.251 4.807 4.556 -0.000 0.000 0.293 265 H C 0.569 175.701 175.328 -0.327 0.000 1.065 265 H CA -0.615 55.067 56.048 -0.610 0.000 1.236 265 H CB 0.059 29.140 29.762 -1.135 0.000 1.389 265 H HN -0.026 nan 8.280 nan 0.000 0.481 266 K N 3.710 123.854 120.400 -0.427 0.000 3.069 266 K HA -0.223 4.097 4.320 -0.000 0.000 0.267 266 K C 0.901 177.402 176.600 -0.165 0.000 1.082 266 K CA 0.725 56.827 56.287 -0.309 0.000 0.782 266 K CB -1.548 30.711 32.500 -0.402 0.000 1.230 266 K HN 1.125 nan 8.250 nan 0.000 0.488 267 G N 0.113 108.836 108.800 -0.129 0.000 2.187 267 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 267 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 267 G C 0.128 174.978 174.900 -0.084 0.000 1.000 267 G CA 0.293 45.343 45.100 -0.082 0.000 0.718 267 G HN 0.218 nan 8.290 nan 0.000 0.519 268 L N 0.393 121.548 121.223 -0.113 0.000 2.578 268 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 268 L C 0.619 177.437 176.870 -0.087 0.000 1.227 268 L CA 0.603 55.386 54.840 -0.094 0.000 0.900 268 L CB 0.662 42.655 42.059 -0.109 0.000 1.144 268 L HN 0.266 nan 8.230 nan 0.000 0.496 269 Q N 3.877 123.641 119.800 -0.060 0.000 2.398 269 Q HA 0.227 4.567 4.340 -0.000 0.000 0.251 269 Q C -0.127 175.844 176.000 -0.049 0.000 0.999 269 Q CA 0.034 55.810 55.803 -0.046 0.000 0.874 269 Q CB 0.876 29.596 28.738 -0.030 0.000 1.215 269 Q HN 0.527 nan 8.270 nan 0.000 0.470 270 N N 1.002 119.665 118.700 -0.061 0.000 2.307 270 N HA 0.022 4.762 4.740 -0.000 0.000 0.248 270 N C -1.011 174.432 175.510 -0.112 0.000 1.322 270 N CA 0.084 53.082 53.050 -0.087 0.000 0.861 270 N CB 0.870 39.296 38.487 -0.101 0.000 1.303 270 N HN 0.470 nan 8.380 nan 0.000 0.498 271 T N -4.365 110.151 114.554 -0.064 0.000 2.926 271 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 271 T C 1.060 175.758 174.700 -0.005 0.000 1.054 271 T CA -0.136 61.934 62.100 -0.049 0.000 1.015 271 T CB 1.515 70.373 68.868 -0.017 0.000 1.167 271 T HN 0.181 nan 8.240 nan 0.000 0.526 272 G N 1.685 110.504 108.800 0.032 0.000 2.651 272 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 272 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 272 G C 0.823 175.769 174.900 0.077 0.000 1.258 272 G CA 0.674 45.817 45.100 0.071 0.000 1.002 272 G HN 0.920 nan 8.290 nan 0.000 0.551 273 K N 1.225 121.661 120.400 0.060 0.000 2.439 273 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 273 K C 1.790 178.420 176.600 0.049 0.000 1.041 273 K CA 1.241 57.564 56.287 0.060 0.000 0.970 273 K CB -0.143 32.380 32.500 0.040 0.000 0.773 273 K HN 0.490 nan 8.250 nan 0.000 0.479 274 N N 0.573 119.291 118.700 0.029 0.000 2.280 274 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 274 N C -0.381 175.130 175.510 0.002 0.000 1.109 274 N CA -0.319 52.740 53.050 0.015 0.000 0.855 274 N CB 0.681 39.166 38.487 -0.003 0.000 0.974 274 N HN 0.063 nan 8.380 nan 0.000 0.482 275 A N 0.918 123.740 122.820 0.004 0.000 2.484 275 A HA 0.069 4.389 4.320 -0.000 0.000 0.268 275 A C 0.693 178.298 177.584 0.035 0.000 1.114 275 A CA 0.357 52.338 52.037 -0.093 0.000 0.780 275 A CB 0.180 19.111 19.000 -0.115 0.000 1.061 275 A HN 0.338 nan 8.150 nan 0.000 0.505 276 E N 1.575 121.764 120.200 -0.018 0.000 2.441 276 E HA 0.130 4.480 4.350 -0.000 0.000 0.207 276 E C -0.588 176.130 176.600 0.196 0.000 0.803 276 E CA 0.144 56.623 56.400 0.133 0.000 1.240 276 E CB 0.795 30.540 29.700 0.074 0.000 1.233 276 E HN 0.494 nan 8.360 nan 0.000 0.590 277 V N 2.365 122.304 119.914 0.041 0.000 2.398 277 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 277 V C -0.845 175.261 176.094 0.020 0.000 1.026 277 V CA -0.332 62.033 62.300 0.108 0.000 0.868 277 V CB 0.645 32.499 31.823 0.051 0.000 0.982 277 V HN 0.036 nan 8.190 nan 0.000 0.443 278 F N 1.983 122.015 119.950 0.136 0.000 2.593 278 F HA 0.784 5.310 4.527 -0.000 0.000 0.320 278 F C 0.377 176.270 175.800 0.154 0.000 1.060 278 F CA -0.897 57.212 58.000 0.181 0.000 0.940 278 F CB 1.940 41.095 39.000 0.257 0.000 1.268 278 F HN 0.475 nan 8.300 nan 0.000 0.475 279 A N 3.085 126.098 122.820 0.321 0.000 2.280 279 A HA 0.681 5.001 4.320 -0.000 0.000 0.320 279 A C -2.740 174.829 177.584 -0.025 0.000 1.366 279 A CA -1.737 50.383 52.037 0.139 0.000 0.938 279 A CB -0.215 18.852 19.000 0.112 0.000 1.157 279 A HN 0.352 nan 8.150 nan 0.000 0.536 280 P HA 0.126 nan 4.420 nan 0.000 0.268 280 P C -0.672 176.351 177.300 -0.461 0.000 1.204 280 P CA 0.199 62.893 63.100 -0.676 0.000 0.768 280 P CB 0.570 31.868 31.700 -0.671 0.000 0.842 281 Q N 1.693 121.178 119.800 -0.525 0.000 2.290 281 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 281 Q C 0.776 176.605 176.000 -0.285 0.000 0.941 281 Q CA -0.215 55.338 55.803 -0.415 0.000 0.912 281 Q CB 1.581 29.964 28.738 -0.592 0.000 1.244 281 Q HN 0.365 nan 8.270 nan 0.000 0.441 282 S N 1.862 117.445 115.700 -0.196 0.000 2.406 282 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 282 S C 0.182 174.719 174.600 -0.105 0.000 1.020 282 S CA 1.296 59.414 58.200 -0.135 0.000 0.965 282 S CB 0.143 63.286 63.200 -0.095 0.000 0.798 282 S HN 0.798 nan 8.310 nan 0.000 0.488 283 D N -0.772 119.572 120.400 -0.093 0.000 2.653 283 D HA 0.447 5.087 4.640 -0.000 0.000 0.258 283 D C -3.040 173.244 176.300 -0.027 0.000 1.252 283 D CA -1.494 52.476 54.000 -0.050 0.000 0.777 283 D CB 0.345 41.126 40.800 -0.031 0.000 1.339 283 D HN -0.097 nan 8.370 nan 0.000 0.422 284 P HA 0.280 nan 4.420 nan 0.000 0.277 284 P C -1.019 176.323 177.300 0.069 0.000 1.276 284 P CA -0.585 62.539 63.100 0.040 0.000 0.788 284 P CB 0.369 32.106 31.700 0.061 0.000 1.114 285 N N -1.982 116.740 118.700 0.036 0.000 2.242 285 N HA 0.328 5.068 4.740 -0.000 0.000 0.292 285 N C -0.176 175.338 175.510 0.005 0.000 1.125 285 N CA -0.711 52.319 53.050 -0.033 0.000 0.783 285 N CB 1.608 40.017 38.487 -0.129 0.000 1.558 285 N HN 0.480 nan 8.380 nan 0.000 0.472 286 G N 0.046 108.836 108.800 -0.017 0.000 2.544 286 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 286 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 286 G C -0.811 174.055 174.900 -0.056 0.000 1.247 286 G CA -0.203 44.896 45.100 -0.002 0.000 0.840 286 G HN 0.498 nan 8.290 nan 0.000 0.578 287 L N 1.674 122.876 121.223 -0.034 0.000 2.441 287 L HA 0.659 4.999 4.340 -0.000 0.000 0.270 287 L C -1.209 175.649 176.870 -0.020 0.000 0.973 287 L CA -0.733 54.090 54.840 -0.029 0.000 0.842 287 L CB 1.807 43.855 42.059 -0.019 0.000 1.239 287 L HN 0.369 nan 8.230 nan 0.000 0.406 288 I N 4.722 125.282 120.570 -0.016 0.000 2.436 288 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 288 I C -0.447 175.684 176.117 0.023 0.000 1.010 288 I CA -0.279 61.018 61.300 -0.004 0.000 1.098 288 I CB 1.858 39.846 38.000 -0.020 0.000 1.266 288 I HN 0.455 nan 8.210 nan 0.000 0.434 289 K N 4.461 124.880 120.400 0.032 0.000 2.318 289 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 289 K C -1.545 175.097 176.600 0.069 0.000 0.942 289 K CA -0.703 55.617 56.287 0.055 0.000 0.808 289 K CB 2.567 35.090 32.500 0.038 0.000 1.189 289 K HN 0.553 nan 8.250 nan 0.000 0.428 290 C N 1.306 120.667 119.300 0.102 0.000 2.686 290 C HA 0.501 4.961 4.460 -0.000 0.000 0.318 290 C C -0.949 174.112 174.990 0.117 0.000 1.160 290 C CA -0.178 58.909 59.018 0.115 0.000 1.396 290 C CB 1.613 29.444 27.740 0.152 0.000 1.924 290 C HN 0.824 nan 8.230 nan 0.000 0.471 291 T N 4.348 118.957 114.554 0.092 0.000 2.786 291 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 291 T C -0.595 174.154 174.700 0.082 0.000 0.992 291 T CA -0.312 61.832 62.100 0.073 0.000 0.954 291 T CB 1.183 70.077 68.868 0.042 0.000 0.934 291 T HN 0.514 nan 8.240 nan 0.000 0.440 292 V N 2.940 122.896 119.914 0.070 0.000 2.459 292 V HA 0.870 4.990 4.120 -0.000 0.000 0.295 292 V C 0.650 176.754 176.094 0.017 0.000 1.029 292 V CA -0.445 61.887 62.300 0.054 0.000 0.874 292 V CB 1.686 33.496 31.823 -0.022 0.000 0.985 292 V HN 1.026 nan 8.190 nan 0.000 0.438 293 G N 3.721 112.535 108.800 0.025 0.000 3.105 293 G HA2 0.630 4.590 3.960 -0.000 0.000 0.277 293 G HA3 0.630 4.590 3.960 -0.000 0.000 0.277 293 G C -0.997 173.905 174.900 0.004 0.000 1.375 293 G CA -1.065 44.038 45.100 0.005 0.000 0.962 293 G HN 0.541 nan 8.290 nan 0.000 0.541 294 R N 0.069 120.567 120.500 -0.004 0.000 2.357 294 R HA 0.491 4.831 4.340 -0.000 0.000 0.296 294 R C 0.205 176.511 176.300 0.010 0.000 1.052 294 R CA -0.224 55.875 56.100 -0.003 0.000 0.988 294 R CB 1.257 31.550 30.300 -0.012 0.000 1.025 294 R HN 0.482 nan 8.270 nan 0.000 0.469 295 S N 0.000 115.709 115.700 0.016 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.212 58.200 0.020 0.000 1.107 295 S CB 0.000 63.216 63.200 0.027 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517