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 1fpn_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVFITPGS GQFLTTDDFQ SPCALPWYHP TKEISIPGEV KNLVEICQVD DATA SEQUENCE SLVPINNTDT YINSENMYSV VLQSSINAPD KIFSIRTDVA SQPLATTLIG DATA SEQUENCE EISSYFTHWT GSLRFSFMFC GTANTTVKLL LAYTPPGIAE PTTRKDAMLG DATA SEQUENCE THVIWDVGLQ STISMVVPWI SASHYRNTSP GRSTSGYITC WYQTRLVIPP DATA SEQUENCE QTPPTARLLC FVSGCKDFCL RMARDTNLHL QSGAIAQ 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N 1.909 123.136 121.223 0.007 0.000 2.615 2 L HA 0.248 4.588 4.340 0.000 0.000 0.271 2 L C -1.634 175.247 176.870 0.018 0.000 1.183 2 L CA -0.813 54.034 54.840 0.011 0.000 0.933 2 L CB 0.520 42.585 42.059 0.010 0.000 1.199 2 L HN 0.211 nan 8.230 nan 0.000 0.487 3 P HA 0.096 nan 4.420 nan 0.000 0.267 3 P C -0.750 176.583 177.300 0.055 0.000 1.209 3 P CA -0.108 63.015 63.100 0.038 0.000 0.763 3 P CB 0.847 32.571 31.700 0.041 0.000 0.816 4 V N 0.708 120.659 119.914 0.062 0.000 3.046 4 V HA 0.698 4.818 4.120 0.000 0.000 0.316 4 V C -1.076 175.105 176.094 0.145 0.000 1.104 4 V CA -1.093 61.260 62.300 0.088 0.000 1.006 4 V CB 2.311 34.161 31.823 0.045 0.000 1.058 4 V HN 0.325 nan 8.190 nan 0.000 0.440 5 F N 2.242 122.187 119.950 -0.008 0.000 2.539 5 F HA 0.696 5.223 4.527 0.000 0.000 0.328 5 F C -0.307 175.489 175.800 -0.007 0.000 1.148 5 F CA -0.784 57.213 58.000 -0.006 0.000 0.940 5 F CB 1.252 40.250 39.000 -0.003 0.000 1.194 5 F HN 0.536 nan 8.300 nan 0.000 0.438 6 I N 5.156 125.555 120.570 -0.284 0.000 2.471 6 I HA 0.118 4.288 4.170 0.000 0.000 0.286 6 I C 0.542 176.596 176.117 -0.106 0.000 1.079 6 I CA 0.330 61.537 61.300 -0.156 0.000 1.398 6 I CB 0.985 38.882 38.000 -0.173 0.000 1.403 6 I HN 0.533 nan 8.210 nan 0.000 0.530 7 T N 7.303 121.878 114.554 0.036 0.000 2.909 7 T HA 0.324 4.674 4.350 0.000 0.000 0.286 7 T C -2.240 172.487 174.700 0.046 0.000 1.002 7 T CA -1.114 61.043 62.100 0.095 0.000 1.074 7 T CB 1.240 70.176 68.868 0.113 0.000 0.984 7 T HN 0.311 nan 8.240 nan 0.000 0.495 8 P HA 0.285 nan 4.420 nan 0.000 0.267 8 P C 0.929 178.255 177.300 0.044 0.000 1.200 8 P CA 0.587 63.711 63.100 0.040 0.000 0.772 8 P CB 0.374 32.102 31.700 0.047 0.000 0.855 9 G N 0.878 109.701 108.800 0.038 0.000 2.279 9 G HA2 -0.236 3.724 3.960 0.000 0.000 0.223 9 G HA3 -0.236 3.724 3.960 0.000 0.000 0.223 9 G C 0.436 175.366 174.900 0.050 0.000 1.015 9 G CA -0.026 45.106 45.100 0.053 0.000 0.621 9 G HN 0.611 nan 8.290 nan 0.000 0.506 10 S N 0.846 116.561 115.700 0.025 0.000 2.558 10 S HA 0.393 4.863 4.470 0.000 0.000 0.293 10 S C 1.705 176.306 174.600 0.002 0.000 1.292 10 S CA 1.656 59.856 58.200 -0.001 0.000 1.063 10 S CB 0.774 63.960 63.200 -0.024 0.000 0.831 10 S HN 2.192 nan 8.310 nan 0.000 0.499 11 G N 1.835 110.630 108.800 -0.008 0.000 2.212 11 G HA2 -0.294 3.667 3.960 0.000 0.000 0.266 11 G HA3 -0.294 3.667 3.960 0.000 0.000 0.266 11 G C 0.122 175.053 174.900 0.052 0.000 0.978 11 G CA 0.617 45.719 45.100 0.005 0.000 0.632 11 G HN 0.902 nan 8.290 nan 0.000 0.537 12 Q N -0.521 119.328 119.800 0.082 0.000 2.382 12 Q HA 0.617 4.957 4.340 0.000 0.000 0.229 12 Q C -0.592 175.546 176.000 0.231 0.000 1.006 12 Q CA -0.733 55.147 55.803 0.127 0.000 0.916 12 Q CB 1.033 29.830 28.738 0.099 0.000 1.235 12 Q HN 0.562 nan 8.270 nan 0.000 0.512 13 F N 3.072 123.049 119.950 0.045 0.000 2.375 13 F HA 0.434 4.961 4.527 0.000 0.000 0.361 13 F C -1.944 173.883 175.800 0.046 0.000 1.117 13 F CA -1.961 56.071 58.000 0.054 0.000 1.037 13 F CB 1.088 40.108 39.000 0.034 0.000 1.192 13 F HN 0.550 nan 8.300 nan 0.000 0.452 14 L N 7.067 128.318 121.223 0.048 0.000 2.298 14 L HA 0.365 4.705 4.340 0.000 0.000 0.284 14 L C 1.135 177.842 176.870 -0.271 0.000 1.013 14 L CA 0.011 54.748 54.840 -0.172 0.000 0.824 14 L CB 1.302 43.347 42.059 -0.023 0.000 1.221 14 L HN 0.751 nan 8.230 nan 0.000 0.418 15 T N -0.953 113.291 114.554 -0.516 0.000 2.977 15 T HA -0.117 4.233 4.350 0.000 0.000 0.271 15 T C 0.962 175.600 174.700 -0.103 0.000 1.105 15 T CA 1.364 63.255 62.100 -0.348 0.000 1.116 15 T CB -0.769 67.891 68.868 -0.347 0.000 0.878 15 T HN 0.736 nan 8.240 nan 0.000 0.509 16 T N 0.247 114.736 114.554 -0.109 0.000 3.214 16 T HA 0.243 4.593 4.350 0.000 0.000 0.264 16 T C 0.133 174.775 174.700 -0.097 0.000 1.012 16 T CA -0.544 61.507 62.100 -0.083 0.000 0.901 16 T CB -0.290 68.525 68.868 -0.088 0.000 1.070 16 T HN 0.599 nan 8.240 nan 0.000 0.561 17 D N 0.815 121.161 120.400 -0.090 0.000 2.393 17 D HA 0.309 4.949 4.640 0.000 0.000 0.246 17 D C -0.412 175.722 176.300 -0.277 0.000 1.275 17 D CA -0.427 53.439 54.000 -0.223 0.000 0.979 17 D CB 0.426 41.119 40.800 -0.178 0.000 1.101 17 D HN 0.134 nan 8.370 nan 0.000 0.505 18 D N -0.932 119.136 120.400 -0.553 0.000 2.668 18 D HA 0.231 4.871 4.640 0.000 0.000 0.247 18 D C -1.837 174.213 176.300 -0.417 0.000 1.268 18 D CA -0.445 53.343 54.000 -0.354 0.000 0.842 18 D CB -0.466 40.190 40.800 -0.239 0.000 1.399 18 D HN 0.153 nan 8.370 nan 0.000 0.530 19 F N 0.276 120.238 119.950 0.020 0.000 2.618 19 F HA 0.524 5.051 4.527 -0.000 0.000 0.332 19 F C 0.928 176.728 175.800 0.000 0.000 1.061 19 F CA -0.793 57.214 58.000 0.011 0.000 0.974 19 F CB 1.198 40.206 39.000 0.014 0.000 1.310 19 F HN -0.017 nan 8.300 nan 0.000 0.491 20 Q N 0.349 120.284 119.800 0.225 0.000 2.260 20 Q HA 0.693 5.033 4.340 0.000 0.000 0.238 20 Q C -0.942 175.099 176.000 0.069 0.000 0.948 20 Q CA -0.731 55.133 55.803 0.101 0.000 0.895 20 Q CB 1.778 30.553 28.738 0.062 0.000 1.218 20 Q HN 0.703 nan 8.270 nan 0.000 0.470 21 S N -0.333 115.382 115.700 0.026 0.000 2.550 21 S HA 0.589 5.059 4.470 0.000 0.000 0.270 21 S C -2.666 171.920 174.600 -0.024 0.000 1.145 21 S CA -1.367 56.831 58.200 -0.003 0.000 0.852 21 S CB 0.796 63.993 63.200 -0.005 0.000 1.119 21 S HN 0.512 nan 8.310 nan 0.000 0.465 22 P HA 0.240 nan 4.420 nan 0.000 0.268 22 P C -0.468 176.801 177.300 -0.052 0.000 1.205 22 P CA -0.261 62.808 63.100 -0.051 0.000 0.771 22 P CB 0.186 31.853 31.700 -0.055 0.000 0.858 23 C N 2.318 121.580 119.300 -0.062 0.000 2.499 23 C HA 0.463 4.923 4.460 0.000 0.000 0.386 23 C C 1.816 176.772 174.990 -0.058 0.000 1.293 23 C CA 0.196 59.179 59.018 -0.058 0.000 1.884 23 C CB -0.744 26.960 27.740 -0.061 0.000 2.509 23 C HN 0.749 nan 8.230 nan 0.000 0.566 24 A N 5.148 127.937 122.820 -0.051 0.000 2.119 24 A HA 0.213 4.533 4.320 0.000 0.000 0.216 24 A C 0.789 178.357 177.584 -0.028 0.000 1.152 24 A CA 0.838 52.850 52.037 -0.042 0.000 0.708 24 A CB -0.149 18.824 19.000 -0.046 0.000 0.805 24 A HN 0.832 nan 8.150 nan 0.000 0.460 25 L N 1.965 123.169 121.223 -0.031 0.000 2.502 25 L HA 0.282 4.622 4.340 0.000 0.000 0.247 25 L C -2.514 174.404 176.870 0.080 0.000 1.180 25 L CA -1.869 52.980 54.840 0.014 0.000 0.956 25 L CB 1.174 43.178 42.059 -0.092 0.000 1.282 25 L HN 0.083 nan 8.230 nan 0.000 0.470 26 P HA -0.082 nan 4.420 nan 0.000 0.269 26 P C 0.281 177.722 177.300 0.235 0.000 1.209 26 P CA 0.246 63.308 63.100 -0.063 0.000 0.776 26 P CB 0.627 32.134 31.700 -0.322 0.000 0.876 27 W N -1.464 119.894 121.300 0.097 0.000 2.062 27 W HA -0.240 4.420 4.660 -0.000 0.000 0.257 27 W C 0.375 176.979 176.519 0.141 0.000 1.024 27 W CA 0.294 57.697 57.345 0.097 0.000 0.471 27 W CB -2.548 26.952 29.460 0.067 0.000 2.039 27 W HN 0.496 nan 8.180 nan 0.000 1.321 28 Y N 2.384 122.819 120.300 0.226 0.000 2.511 28 Y HA 0.246 4.796 4.550 0.000 0.000 0.332 28 Y C 0.649 176.649 175.900 0.168 0.000 1.177 28 Y CA 0.867 59.070 58.100 0.172 0.000 1.422 28 Y CB 0.283 38.806 38.460 0.105 0.000 1.271 28 Y HN 0.058 nan 8.280 nan 0.000 0.550 29 H N 7.727 126.463 119.070 -0.557 0.000 2.595 29 H HA 0.443 4.999 4.556 0.000 0.000 0.313 29 H C -2.482 172.485 175.328 -0.601 0.000 1.023 29 H CA -2.421 53.398 56.048 -0.382 0.000 1.218 29 H CB 0.657 30.286 29.762 -0.221 0.000 1.403 29 H HN 0.512 nan 8.280 nan 0.000 0.477 30 P HA 0.108 nan 4.420 nan 0.000 0.274 30 P C -0.364 176.792 177.300 -0.240 0.000 1.237 30 P CA -0.554 62.407 63.100 -0.232 0.000 0.793 30 P CB 0.641 32.336 31.700 -0.008 0.000 0.977 31 T N 1.459 115.971 114.554 -0.070 0.000 2.905 31 T HA 0.056 4.406 4.350 0.000 0.000 0.299 31 T C 0.619 175.290 174.700 -0.048 0.000 1.024 31 T CA -0.198 61.883 62.100 -0.032 0.000 1.151 31 T CB -0.214 68.661 68.868 0.012 0.000 0.987 31 T HN 0.442 nan 8.240 nan 0.000 0.535 32 K N 2.831 123.218 120.400 -0.021 0.000 2.440 32 K HA 0.123 4.443 4.320 0.000 0.000 0.270 32 K C -0.054 176.539 176.600 -0.012 0.000 0.980 32 K CA -0.221 56.057 56.287 -0.015 0.000 0.953 32 K CB 0.732 33.244 32.500 0.019 0.000 0.925 32 K HN 0.532 nan 8.250 nan 0.000 0.497 33 E N 1.629 121.821 120.200 -0.013 0.000 2.313 33 E HA 0.193 4.543 4.350 0.000 0.000 0.276 33 E C -0.028 176.571 176.600 -0.002 0.000 1.031 33 E CA -0.562 55.833 56.400 -0.008 0.000 0.857 33 E CB 0.792 30.486 29.700 -0.010 0.000 1.040 33 E HN 0.559 nan 8.360 nan 0.000 0.408 34 I N -1.491 119.078 120.570 -0.001 0.000 3.133 34 I HA 0.467 4.637 4.170 0.000 0.000 0.311 34 I C -0.121 175.995 176.117 -0.001 0.000 1.072 34 I CA -1.021 60.279 61.300 0.000 0.000 1.015 34 I CB 1.931 39.932 38.000 0.002 0.000 1.233 34 I HN 0.123 nan 8.210 nan 0.000 0.473 35 S N 2.880 118.579 115.700 -0.001 0.000 2.481 35 S HA 0.522 4.992 4.470 0.000 0.000 0.276 35 S C -0.233 174.365 174.600 -0.003 0.000 1.247 35 S CA -0.265 57.934 58.200 -0.003 0.000 1.053 35 S CB -0.269 62.929 63.200 -0.003 0.000 0.925 35 S HN 0.335 nan 8.310 nan 0.000 0.491 36 I N 5.724 126.291 120.570 -0.004 0.000 2.439 36 I HA 0.324 4.494 4.170 0.000 0.000 0.285 36 I C -2.019 174.094 176.117 -0.007 0.000 1.021 36 I CA -2.230 59.067 61.300 -0.005 0.000 1.091 36 I CB 1.605 39.602 38.000 -0.005 0.000 1.242 36 I HN 0.380 nan 8.210 nan 0.000 0.439 37 P HA 0.224 nan 4.420 nan 0.000 0.269 37 P C 0.657 177.951 177.300 -0.010 0.000 1.215 37 P CA 0.234 63.329 63.100 -0.009 0.000 0.780 37 P CB 0.761 32.455 31.700 -0.009 0.000 0.898 38 G N -0.161 108.632 108.800 -0.012 0.000 2.130 38 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 38 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 38 G C 0.074 174.966 174.900 -0.013 0.000 0.999 38 G CA -0.107 44.985 45.100 -0.013 0.000 0.686 38 G HN 0.756 nan 8.290 nan 0.000 0.515 39 E N 0.070 120.263 120.200 -0.012 0.000 2.414 39 E HA 0.387 4.737 4.350 0.000 0.000 0.263 39 E C 0.126 176.719 176.600 -0.013 0.000 1.000 39 E CA -0.119 56.274 56.400 -0.012 0.000 0.914 39 E CB 0.749 30.442 29.700 -0.010 0.000 0.948 39 E HN 0.174 nan 8.360 nan 0.000 0.444 40 V N 5.413 125.320 119.914 -0.013 0.000 2.513 40 V HA 0.215 4.335 4.120 0.000 0.000 0.299 40 V C 0.705 176.793 176.094 -0.011 0.000 1.035 40 V CA -0.571 61.722 62.300 -0.013 0.000 0.889 40 V CB 1.702 33.517 31.823 -0.014 0.000 0.988 40 V HN 0.733 nan 8.190 nan 0.000 0.440 41 K N 2.337 122.732 120.400 -0.010 0.000 2.399 41 K HA 0.259 4.579 4.320 0.000 0.000 0.196 41 K C 0.207 176.804 176.600 -0.005 0.000 1.103 41 K CA 0.136 56.419 56.287 -0.008 0.000 0.986 41 K CB 0.737 33.232 32.500 -0.008 0.000 0.952 41 K HN 0.666 nan 8.250 nan 0.000 0.541 42 N N 0.160 118.858 118.700 -0.004 0.000 2.324 42 N HA 0.210 4.950 4.740 0.000 0.000 0.285 42 N C 0.383 175.896 175.510 0.004 0.000 1.076 42 N CA -0.289 52.761 53.050 0.000 0.000 0.864 42 N CB 1.578 40.062 38.487 -0.005 0.000 1.632 42 N HN -0.209 nan 8.380 nan 0.000 0.478 43 L N 1.768 123.000 121.223 0.016 0.000 2.261 43 L HA -0.103 4.237 4.340 0.000 0.000 0.216 43 L C 1.961 178.844 176.870 0.022 0.000 1.114 43 L CA 0.732 55.590 54.840 0.028 0.000 0.777 43 L CB -0.252 41.851 42.059 0.073 0.000 0.910 43 L HN 0.532 nan 8.230 nan 0.000 0.440 44 V N 0.146 120.067 119.914 0.012 0.000 2.720 44 V HA -0.255 3.865 4.120 0.000 0.000 0.256 44 V C 2.227 178.329 176.094 0.013 0.000 1.082 44 V CA 1.722 64.044 62.300 0.036 0.000 1.101 44 V CB -0.189 31.655 31.823 0.034 0.000 0.693 44 V HN 0.506 nan 8.190 nan 0.000 0.479 45 E N -0.213 119.986 120.200 -0.002 0.000 2.153 45 E HA -0.195 4.155 4.350 0.000 0.000 0.194 45 E C 2.047 178.631 176.600 -0.027 0.000 0.988 45 E CA 1.658 58.049 56.400 -0.016 0.000 0.811 45 E CB -0.121 29.570 29.700 -0.015 0.000 0.746 45 E HN 0.634 nan 8.360 nan 0.000 0.466 46 I N 0.189 120.748 120.570 -0.019 0.000 2.406 46 I HA -0.204 3.966 4.170 0.000 0.000 0.249 46 I C 2.131 178.215 176.117 -0.055 0.000 1.122 46 I CA 0.311 61.594 61.300 -0.028 0.000 1.431 46 I CB -0.096 37.900 38.000 -0.007 0.000 1.087 46 I HN 0.198 nan 8.210 nan 0.000 0.424 47 C N 0.492 119.761 119.300 -0.053 0.000 2.422 47 C HA -0.132 4.328 4.460 0.000 0.000 0.286 47 C C 2.380 177.246 174.990 -0.207 0.000 1.412 47 C CA 0.764 59.697 59.018 -0.140 0.000 1.786 47 C CB -1.248 26.439 27.740 -0.089 0.000 1.835 47 C HN 0.513 nan 8.230 nan 0.000 0.533 48 Q N -0.139 119.585 119.800 -0.128 0.000 2.320 48 Q HA 0.171 4.511 4.340 0.000 0.000 0.201 48 Q C -0.074 175.851 176.000 -0.126 0.000 0.910 48 Q CA 0.178 55.903 55.803 -0.131 0.000 0.946 48 Q CB 0.437 29.128 28.738 -0.078 0.000 1.062 48 Q HN 0.426 nan 8.270 nan 0.000 0.503 49 V N 1.676 121.517 119.914 -0.120 0.000 2.427 49 V HA 0.127 4.247 4.120 0.000 0.000 0.286 49 V C -0.059 175.963 176.094 -0.119 0.000 1.034 49 V CA -0.823 61.412 62.300 -0.108 0.000 0.893 49 V CB 1.684 33.461 31.823 -0.078 0.000 0.982 49 V HN 0.115 nan 8.190 nan 0.000 0.452 50 D N 2.955 123.279 120.400 -0.125 0.000 2.414 50 D HA 0.382 5.022 4.640 0.000 0.000 0.242 50 D C 0.177 176.488 176.300 0.018 0.000 1.129 50 D CA 0.457 54.403 54.000 -0.090 0.000 0.885 50 D CB 1.248 41.936 40.800 -0.186 0.000 1.198 50 D HN 0.749 nan 8.370 nan 0.000 0.437 51 S N 0.606 116.344 115.700 0.063 0.000 2.564 51 S HA 0.556 5.026 4.470 0.000 0.000 0.274 51 S C -0.465 174.134 174.600 -0.002 0.000 1.124 51 S CA -1.050 57.173 58.200 0.039 0.000 0.869 51 S CB 0.972 64.148 63.200 -0.040 0.000 1.105 51 S HN 0.285 nan 8.310 nan 0.000 0.472 52 L N 1.894 123.014 121.223 -0.172 0.000 2.416 52 L HA 0.391 4.731 4.340 0.000 0.000 0.272 52 L C -0.406 176.414 176.870 -0.084 0.000 1.161 52 L CA -0.721 53.910 54.840 -0.348 0.000 0.845 52 L CB 0.772 42.481 42.059 -0.583 0.000 1.119 52 L HN 0.516 nan 8.230 nan 0.000 0.464 53 V N 4.981 124.861 119.914 -0.057 0.000 2.432 53 V HA 0.201 4.321 4.120 0.000 0.000 0.275 53 V C -1.754 174.396 176.094 0.093 0.000 1.043 53 V CA -1.288 61.034 62.300 0.036 0.000 0.925 53 V CB 1.216 33.047 31.823 0.012 0.000 0.985 53 V HN 0.641 nan 8.190 nan 0.000 0.466 54 P HA 0.189 nan 4.420 nan 0.000 0.230 54 P C 0.916 178.098 177.300 -0.195 0.000 1.791 54 P CA 0.051 62.978 63.100 -0.288 0.000 1.020 54 P CB 0.306 31.768 31.700 -0.397 0.000 1.977 55 I N 1.541 122.006 120.570 -0.174 0.000 2.335 55 I HA -0.177 3.993 4.170 0.000 0.000 0.251 55 I C 1.094 177.113 176.117 -0.164 0.000 1.129 55 I CA 1.220 62.398 61.300 -0.205 0.000 1.402 55 I CB -0.076 37.683 38.000 -0.401 0.000 1.069 55 I HN 0.099 nan 8.210 nan 0.000 0.424 56 N N 1.580 120.181 118.700 -0.164 0.000 3.324 56 N HA 0.028 4.768 4.740 0.000 0.000 0.302 56 N C -0.455 175.042 175.510 -0.022 0.000 1.360 56 N CA -0.239 52.766 53.050 -0.075 0.000 1.190 56 N CB -0.156 38.257 38.487 -0.123 0.000 1.462 56 N HN 0.301 nan 8.380 nan 0.000 0.532 57 N N 0.863 119.540 118.700 -0.039 0.000 3.245 57 N HA -0.009 4.731 4.740 0.000 0.000 0.296 57 N C -0.419 175.090 175.510 -0.001 0.000 1.254 57 N CA -0.291 52.737 53.050 -0.037 0.000 1.190 57 N CB 0.103 38.557 38.487 -0.055 0.000 1.460 57 N HN 0.179 nan 8.380 nan 0.000 0.538 58 T N -3.189 111.383 114.554 0.030 0.000 2.950 58 T HA 0.285 4.635 4.350 0.000 0.000 0.288 58 T C 0.579 175.244 174.700 -0.059 0.000 1.035 58 T CA -0.699 61.397 62.100 -0.007 0.000 1.028 58 T CB 1.719 70.589 68.868 0.004 0.000 1.109 58 T HN -0.042 nan 8.240 nan 0.000 0.514 59 D N 0.872 121.223 120.400 -0.082 0.000 2.265 59 D HA -0.076 4.564 4.640 0.000 0.000 0.208 59 D C 1.846 178.050 176.300 -0.160 0.000 0.977 59 D CA 1.331 55.274 54.000 -0.096 0.000 0.871 59 D CB -0.198 40.555 40.800 -0.078 0.000 0.925 59 D HN 0.679 nan 8.370 nan 0.000 0.485 60 T N -0.270 114.111 114.554 -0.289 0.000 2.857 60 T HA -0.128 4.222 4.350 0.000 0.000 0.266 60 T C 1.300 175.671 174.700 -0.549 0.000 1.048 60 T CA 0.842 62.640 62.100 -0.504 0.000 1.139 60 T CB -0.128 68.230 68.868 -0.850 0.000 0.874 60 T HN 0.216 nan 8.240 nan 0.000 0.455 61 Y N -0.124 120.149 120.300 -0.045 0.000 2.467 61 Y HA 0.431 4.981 4.550 0.000 0.000 0.250 61 Y C 1.874 177.727 175.900 -0.078 0.000 1.155 61 Y CA -1.529 56.536 58.100 -0.058 0.000 1.249 61 Y CB -0.312 38.106 38.460 -0.071 0.000 1.146 61 Y HN 0.052 nan 8.280 nan 0.000 0.524 62 I N 0.924 121.503 120.570 0.015 0.000 2.113 62 I HA -0.336 3.834 4.170 0.000 0.000 0.242 62 I C 0.257 176.360 176.117 -0.022 0.000 1.064 62 I CA 1.842 63.129 61.300 -0.021 0.000 1.320 62 I CB -0.297 37.680 38.000 -0.037 0.000 1.028 62 I HN 0.224 nan 8.210 nan 0.000 0.406 63 N N 1.303 119.999 118.700 -0.006 0.000 3.170 63 N HA 0.154 4.894 4.740 0.000 0.000 0.305 63 N C -0.530 174.993 175.510 0.021 0.000 1.499 63 N CA 0.018 53.069 53.050 0.002 0.000 1.110 63 N CB 0.564 39.053 38.487 0.003 0.000 1.390 63 N HN 0.349 nan 8.380 nan 0.000 0.508 64 S N -1.181 114.535 115.700 0.026 0.000 2.727 64 S HA 0.243 4.713 4.470 0.000 0.000 0.278 64 S C 0.705 175.348 174.600 0.072 0.000 1.186 64 S CA -0.676 57.556 58.200 0.053 0.000 0.836 64 S CB 1.290 64.529 63.200 0.066 0.000 1.186 64 S HN 0.112 nan 8.310 nan 0.000 0.499 65 E N 1.099 121.356 120.200 0.096 0.000 2.427 65 E HA -0.057 4.293 4.350 0.000 0.000 0.196 65 E C 0.415 177.075 176.600 0.099 0.000 1.028 65 E CA 0.638 57.132 56.400 0.158 0.000 0.864 65 E CB -0.681 29.077 29.700 0.098 0.000 0.813 65 E HN 0.567 nan 8.360 nan 0.000 0.514 66 N N 1.523 120.234 118.700 0.018 0.000 2.459 66 N HA -0.051 4.689 4.740 0.000 0.000 0.181 66 N C 1.992 177.392 175.510 -0.182 0.000 1.046 66 N CA 1.242 54.231 53.050 -0.101 0.000 0.904 66 N CB -0.271 38.142 38.487 -0.124 0.000 0.964 66 N HN 0.502 nan 8.380 nan 0.000 0.444 67 M N -1.859 117.640 119.600 -0.168 0.000 2.557 67 M HA -0.004 4.476 4.480 0.000 0.000 0.259 67 M C 0.535 176.580 176.300 -0.425 0.000 1.086 67 M CA 1.242 56.369 55.300 -0.288 0.000 1.096 67 M CB -0.439 31.930 32.600 -0.385 0.000 1.424 67 M HN -0.046 nan 8.290 nan 0.000 0.488 68 Y N 1.522 121.747 120.300 -0.126 0.000 2.468 68 Y HA 0.271 4.821 4.550 0.000 0.000 0.268 68 Y C 0.760 176.542 175.900 -0.197 0.000 1.177 68 Y CA -0.501 57.499 58.100 -0.166 0.000 1.265 68 Y CB 0.373 38.737 38.460 -0.160 0.000 1.103 68 Y HN 0.377 nan 8.280 nan 0.000 0.522 69 S N -1.093 114.553 115.700 -0.089 0.000 2.588 69 S HA 0.771 5.241 4.470 0.000 0.000 0.275 69 S C -1.132 173.376 174.600 -0.153 0.000 1.130 69 S CA -0.850 57.285 58.200 -0.107 0.000 0.855 69 S CB 2.059 65.208 63.200 -0.086 0.000 1.116 69 S HN -0.177 nan 8.310 nan 0.000 0.472 70 V N 1.434 121.292 119.914 -0.094 0.000 2.628 70 V HA 0.574 4.694 4.120 0.000 0.000 0.306 70 V C -0.541 175.548 176.094 -0.007 0.000 1.045 70 V CA -0.772 61.493 62.300 -0.059 0.000 0.905 70 V CB 1.884 33.709 31.823 0.004 0.000 0.997 70 V HN 0.844 nan 8.190 nan 0.000 0.436 71 V N 5.624 125.536 119.914 -0.004 0.000 2.407 71 V HA 0.426 4.546 4.120 0.000 0.000 0.278 71 V C 0.001 176.158 176.094 0.105 0.000 1.037 71 V CA -0.362 61.957 62.300 0.031 0.000 0.900 71 V CB 1.299 33.125 31.823 0.006 0.000 0.983 71 V HN 0.589 nan 8.190 nan 0.000 0.459 72 L N 4.564 125.876 121.223 0.148 0.000 2.360 72 L HA 0.593 4.933 4.340 0.000 0.000 0.271 72 L C -0.169 176.832 176.870 0.219 0.000 1.057 72 L CA -0.468 54.520 54.840 0.246 0.000 0.803 72 L CB 1.404 43.636 42.059 0.290 0.000 1.207 72 L HN 0.590 nan 8.230 nan 0.000 0.445 73 Q N -0.523 119.429 119.800 0.252 0.000 2.340 73 Q HA 0.215 4.555 4.340 0.000 0.000 0.268 73 Q C 0.407 176.419 176.000 0.020 0.000 1.031 73 Q CA -0.348 55.520 55.803 0.107 0.000 0.804 73 Q CB 2.133 30.910 28.738 0.065 0.000 1.286 73 Q HN 0.710 nan 8.270 nan 0.000 0.448 74 S N -0.320 115.391 115.700 0.017 0.000 2.527 74 S HA -0.101 4.369 4.470 0.000 0.000 0.222 74 S C 1.479 176.044 174.600 -0.058 0.000 0.985 74 S CA 0.825 59.014 58.200 -0.018 0.000 0.921 74 S CB 0.020 63.226 63.200 0.010 0.000 0.772 74 S HN 0.595 nan 8.310 nan 0.000 0.529 75 S N 1.441 117.110 115.700 -0.051 0.000 2.489 75 S HA 0.245 4.715 4.470 0.000 0.000 0.228 75 S C 0.733 175.276 174.600 -0.095 0.000 0.995 75 S CA -0.278 57.889 58.200 -0.055 0.000 0.934 75 S CB -0.630 62.553 63.200 -0.029 0.000 0.771 75 S HN 0.485 nan 8.310 nan 0.000 0.522 76 I N 3.607 124.077 120.570 -0.166 0.000 2.379 76 I HA 0.256 4.426 4.170 0.000 0.000 0.290 76 I C 0.052 176.002 176.117 -0.278 0.000 1.063 76 I CA -0.053 61.101 61.300 -0.243 0.000 1.351 76 I CB 0.162 37.900 38.000 -0.435 0.000 1.410 76 I HN 0.188 nan 8.210 nan 0.000 0.505 77 N N 6.356 124.954 118.700 -0.170 0.000 2.990 77 N HA 0.568 5.308 4.740 0.000 0.000 0.288 77 N C -1.061 174.391 175.510 -0.097 0.000 1.624 77 N CA -0.155 52.815 53.050 -0.133 0.000 0.961 77 N CB 0.659 39.097 38.487 -0.080 0.000 1.259 77 N HN 0.768 nan 8.380 nan 0.000 0.489 78 A N 1.268 124.021 122.820 -0.113 0.000 2.601 78 A HA 0.562 4.882 4.320 0.000 0.000 0.291 78 A C -2.805 174.809 177.584 0.051 0.000 1.075 78 A CA -0.917 51.105 52.037 -0.026 0.000 0.671 78 A CB 1.232 20.226 19.000 -0.010 0.000 1.277 78 A HN 0.213 nan 8.150 nan 0.000 0.417 79 P HA 0.222 nan 4.420 nan 0.000 0.218 79 P C -0.877 176.636 177.300 0.355 0.000 1.793 79 P CA 0.203 63.427 63.100 0.205 0.000 0.941 79 P CB -0.388 31.366 31.700 0.090 0.000 1.919 80 D N 0.982 121.606 120.400 0.373 0.000 2.344 80 D HA 0.133 4.774 4.640 0.000 0.000 0.244 80 D C 0.376 176.827 176.300 0.252 0.000 1.134 80 D CA 0.089 54.292 54.000 0.339 0.000 0.930 80 D CB 1.114 42.070 40.800 0.260 0.000 1.175 80 D HN 0.052 nan 8.370 nan 0.000 0.437 81 K N 1.181 121.493 120.400 -0.146 0.000 2.249 81 K HA 0.263 4.583 4.320 0.000 0.000 0.280 81 K C 0.650 176.977 176.600 -0.455 0.000 1.033 81 K CA -0.204 55.556 56.287 -0.879 0.000 0.946 81 K CB 0.568 32.444 32.500 -1.040 0.000 1.005 81 K HN 0.359 nan 8.250 nan 0.000 0.469 82 I N 3.968 124.209 120.570 -0.548 0.000 2.810 82 I HA 0.139 4.309 4.170 0.000 0.000 0.262 82 I C 0.162 176.229 176.117 -0.084 0.000 1.131 82 I CA 0.104 61.249 61.300 -0.258 0.000 1.453 82 I CB 0.176 37.999 38.000 -0.295 0.000 1.161 82 I HN 0.603 nan 8.210 nan 0.000 0.444 83 F N -0.592 119.193 119.950 -0.275 0.000 2.807 83 F HA 0.633 5.160 4.527 0.000 0.000 0.316 83 F C -1.082 174.609 175.800 -0.181 0.000 1.162 83 F CA -0.971 56.928 58.000 -0.169 0.000 0.910 83 F CB 0.937 39.894 39.000 -0.072 0.000 1.314 83 F HN -0.186 nan 8.300 nan 0.000 0.454 84 S N 1.458 117.276 115.700 0.197 0.000 2.570 84 S HA 0.906 5.376 4.470 0.000 0.000 0.270 84 S C -1.278 173.501 174.600 0.298 0.000 1.149 84 S CA -0.384 57.884 58.200 0.112 0.000 0.837 84 S CB 1.952 65.131 63.200 -0.036 0.000 1.124 84 S HN 1.614 nan 8.310 nan 0.000 0.465 85 I N -1.964 118.777 120.570 0.286 0.000 2.918 85 I HA 0.613 4.783 4.170 0.000 0.000 0.301 85 I C -0.781 175.496 176.117 0.266 0.000 1.312 85 I CA -1.328 60.128 61.300 0.260 0.000 1.007 85 I CB 1.988 40.130 38.000 0.235 0.000 1.281 85 I HN 0.656 nan 8.210 nan 0.000 0.440 86 R N 1.529 122.159 120.500 0.217 0.000 2.679 86 R HA 0.333 4.673 4.340 0.000 0.000 0.269 86 R C 0.519 176.893 176.300 0.124 0.000 1.076 86 R CA -0.303 55.861 56.100 0.106 0.000 1.160 86 R CB 0.903 31.244 30.300 0.067 0.000 1.054 86 R HN 0.713 nan 8.270 nan 0.000 0.507 87 T N 0.473 115.089 114.554 0.104 0.000 3.065 87 T HA -0.013 4.337 4.350 0.000 0.000 0.252 87 T C -0.175 174.669 174.700 0.241 0.000 1.099 87 T CA 0.303 62.535 62.100 0.220 0.000 1.063 87 T CB 0.004 69.034 68.868 0.271 0.000 0.948 87 T HN 0.464 nan 8.240 nan 0.000 0.506 88 D N 2.582 123.098 120.400 0.192 0.000 2.451 88 D HA 0.004 4.644 4.640 0.000 0.000 0.254 88 D C 1.769 178.051 176.300 -0.031 0.000 1.204 88 D CA -0.013 54.105 54.000 0.197 0.000 0.896 88 D CB 1.680 42.592 40.800 0.186 0.000 1.136 88 D HN 0.157 nan 8.370 nan 0.000 0.499 89 V N 2.058 121.734 119.914 -0.397 0.000 2.439 89 V HA -0.260 3.860 4.120 0.000 0.000 0.253 89 V C 1.749 177.712 176.094 -0.218 0.000 1.074 89 V CA 2.037 64.076 62.300 -0.436 0.000 1.076 89 V CB -0.782 30.596 31.823 -0.741 0.000 0.664 89 V HN 0.608 nan 8.190 nan 0.000 0.461 90 A N 0.449 123.178 122.820 -0.152 0.000 2.500 90 A HA 0.496 4.816 4.320 0.000 0.000 0.267 90 A C 1.151 178.735 177.584 -0.001 0.000 1.290 90 A CA 0.435 52.440 52.037 -0.053 0.000 0.928 90 A CB -0.262 18.724 19.000 -0.022 0.000 1.066 90 A HN 0.716 nan 8.150 nan 0.000 0.516 91 S N -0.421 115.288 115.700 0.016 0.000 2.669 91 S HA 0.495 4.965 4.470 0.000 0.000 0.270 91 S C -0.142 174.482 174.600 0.040 0.000 1.225 91 S CA -0.652 57.574 58.200 0.044 0.000 0.991 91 S CB 0.674 63.915 63.200 0.069 0.000 0.987 91 S HN 0.332 nan 8.310 nan 0.000 0.552 92 Q N 1.183 121.010 119.800 0.044 0.000 2.293 92 Q HA 0.281 4.621 4.340 0.000 0.000 0.251 92 Q C -1.610 174.425 176.000 0.057 0.000 0.930 92 Q CA -1.815 54.012 55.803 0.039 0.000 0.893 92 Q CB 0.821 29.578 28.738 0.031 0.000 1.215 92 Q HN 0.607 nan 8.270 nan 0.000 0.425 93 P HA 0.063 nan 4.420 nan 0.000 0.255 93 P C 0.990 178.308 177.300 0.029 0.000 1.248 93 P CA 0.347 63.462 63.100 0.025 0.000 0.807 93 P CB 0.369 32.071 31.700 0.003 0.000 1.150 94 L N -0.228 121.024 121.223 0.047 0.000 2.191 94 L HA -0.134 4.206 4.340 0.000 0.000 0.212 94 L C 2.594 179.463 176.870 -0.002 0.000 1.103 94 L CA 1.135 55.993 54.840 0.030 0.000 0.769 94 L CB -0.990 41.091 42.059 0.038 0.000 0.908 94 L HN -0.023 nan 8.230 nan 0.000 0.438 95 A N 0.448 123.269 122.820 0.002 0.000 1.915 95 A HA -0.300 4.020 4.320 0.000 0.000 0.220 95 A C 2.216 179.800 177.584 -0.002 0.000 1.198 95 A CA 2.652 54.686 52.037 -0.006 0.000 0.647 95 A CB -1.081 17.920 19.000 0.001 0.000 0.825 95 A HN 0.529 nan 8.150 nan 0.000 0.456 96 T N -1.854 112.707 114.554 0.012 0.000 3.219 96 T HA 0.226 4.576 4.350 0.000 0.000 0.249 96 T C 0.751 175.469 174.700 0.030 0.000 1.099 96 T CA 0.654 62.769 62.100 0.025 0.000 0.988 96 T CB -1.162 67.729 68.868 0.039 0.000 0.999 96 T HN 0.653 nan 8.240 nan 0.000 0.550 97 T N -0.480 114.079 114.554 0.009 0.000 2.788 97 T HA 0.499 4.849 4.350 0.000 0.000 0.280 97 T C 1.459 176.145 174.700 -0.023 0.000 0.984 97 T CA -0.926 61.169 62.100 -0.009 0.000 0.972 97 T CB 0.722 69.564 68.868 -0.043 0.000 1.039 97 T HN 0.070 nan 8.240 nan 0.000 0.530 98 L N 0.283 121.483 121.223 -0.039 0.000 1.989 98 L HA -0.007 4.333 4.340 0.000 0.000 0.211 98 L C 2.726 179.570 176.870 -0.043 0.000 1.071 98 L CA 1.441 56.261 54.840 -0.032 0.000 0.749 98 L CB -0.583 41.447 42.059 -0.048 0.000 0.890 98 L HN 0.685 nan 8.230 nan 0.000 0.431 99 I N -0.320 120.182 120.570 -0.113 0.000 2.361 99 I HA -0.191 3.979 4.170 0.000 0.000 0.251 99 I C 2.258 178.318 176.117 -0.095 0.000 1.133 99 I CA 1.411 62.612 61.300 -0.165 0.000 1.413 99 I CB -0.196 37.587 38.000 -0.362 0.000 1.073 99 I HN 0.235 nan 8.210 nan 0.000 0.424 100 G N -0.157 108.592 108.800 -0.084 0.000 2.421 100 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 100 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 100 G C 1.509 176.410 174.900 0.002 0.000 1.143 100 G CA 0.230 45.297 45.100 -0.054 0.000 0.784 100 G HN 0.328 nan 8.290 nan 0.000 0.541 101 E N 0.203 120.417 120.200 0.024 0.000 2.072 101 E HA -0.060 4.290 4.350 0.000 0.000 0.191 101 E C 2.523 179.219 176.600 0.159 0.000 0.985 101 E CA 0.546 56.981 56.400 0.059 0.000 0.801 101 E CB -0.114 29.627 29.700 0.068 0.000 0.750 101 E HN 0.360 nan 8.360 nan 0.000 0.452 102 I N 1.181 121.869 120.570 0.197 0.000 2.315 102 I HA -0.182 3.988 4.170 0.000 0.000 0.248 102 I C 2.285 178.649 176.117 0.412 0.000 1.117 102 I CA 1.013 62.517 61.300 0.340 0.000 1.404 102 I CB -0.417 37.721 38.000 0.230 0.000 1.071 102 I HN -0.108 nan 8.210 nan 0.000 0.419 103 S N -0.200 115.658 115.700 0.264 0.000 2.419 103 S HA -0.133 4.337 4.470 0.000 0.000 0.233 103 S C 1.992 176.738 174.600 0.243 0.000 1.016 103 S CA 1.335 59.695 58.200 0.267 0.000 0.974 103 S CB -0.297 62.971 63.200 0.113 0.000 0.786 103 S HN 0.408 nan 8.310 nan 0.000 0.492 104 S N -0.026 115.749 115.700 0.125 0.000 2.607 104 S HA 0.112 4.582 4.470 0.000 0.000 0.224 104 S C 0.597 175.135 174.600 -0.104 0.000 0.969 104 S CA 0.213 58.409 58.200 -0.007 0.000 0.927 104 S CB -0.193 62.944 63.200 -0.105 0.000 0.772 104 S HN 0.590 nan 8.310 nan 0.000 0.533 105 Y N -0.138 120.215 120.300 0.088 0.000 2.485 105 Y HA 0.397 4.947 4.550 0.000 0.000 0.260 105 Y C -0.061 175.568 175.900 -0.451 0.000 1.173 105 Y CA -0.371 57.646 58.100 -0.138 0.000 1.252 105 Y CB 0.309 38.674 38.460 -0.160 0.000 1.123 105 Y HN 0.126 nan 8.280 nan 0.000 0.524 106 F N -2.151 117.875 119.950 0.126 0.000 2.640 106 F HA 0.314 4.841 4.527 0.000 0.000 0.324 106 F C 1.023 176.841 175.800 0.031 0.000 1.077 106 F CA -0.792 57.246 58.000 0.064 0.000 0.965 106 F CB 1.592 40.641 39.000 0.080 0.000 1.351 106 F HN -0.392 nan 8.300 nan 0.000 0.487 107 T N -2.230 112.401 114.554 0.129 0.000 3.023 107 T HA 0.164 4.514 4.350 0.000 0.000 0.249 107 T C -0.111 174.705 174.700 0.194 0.000 1.050 107 T CA 0.506 62.619 62.100 0.022 0.000 1.088 107 T CB -0.155 68.567 68.868 -0.242 0.000 0.946 107 T HN 0.429 nan 8.240 nan 0.000 0.480 108 H N -0.061 119.152 119.070 0.238 0.000 2.747 108 H HA 0.555 5.111 4.556 0.000 0.000 0.371 108 H C -1.026 174.525 175.328 0.372 0.000 1.161 108 H CA -1.491 54.712 56.048 0.258 0.000 1.167 108 H CB 1.940 31.727 29.762 0.041 0.000 1.732 108 H HN 0.304 nan 8.280 nan 0.000 0.544 109 W N 1.015 122.501 121.300 0.310 0.000 3.062 109 W HA 0.659 5.319 4.660 0.000 0.000 0.336 109 W C -1.775 174.622 176.519 -0.204 0.000 1.224 109 W CA -1.026 56.334 57.345 0.025 0.000 1.159 109 W CB 1.689 31.151 29.460 0.004 0.000 1.454 109 W HN 0.632 nan 8.180 nan 0.000 0.569 110 T N 0.106 114.280 114.554 -0.633 0.000 2.802 110 T HA 0.654 5.004 4.350 0.000 0.000 0.311 110 T C -0.375 173.749 174.700 -0.960 0.000 1.405 110 T CA 0.684 61.799 62.100 -1.642 0.000 1.016 110 T CB 1.016 68.755 68.868 -1.882 0.000 1.352 110 T HN 1.979 nan 8.240 nan 0.000 0.498 111 G N 1.396 109.611 108.800 -0.974 0.000 2.408 111 G HA2 0.245 4.205 3.960 0.000 0.000 0.682 111 G HA3 0.245 4.205 3.960 0.000 0.000 0.682 111 G C -0.919 174.184 174.900 0.338 0.000 1.303 111 G CA -0.226 44.786 45.100 -0.147 0.000 0.966 111 G HN 0.946 nan 8.290 nan 0.000 0.560 112 S N -0.652 115.229 115.700 0.302 0.000 2.565 112 S HA 0.769 5.239 4.470 0.000 0.000 0.290 112 S C 0.248 174.993 174.600 0.241 0.000 1.150 112 S CA -0.584 57.790 58.200 0.290 0.000 1.058 112 S CB 1.205 64.507 63.200 0.171 0.000 1.032 112 S HN 0.623 nan 8.310 nan 0.000 0.510 113 L N 2.329 123.666 121.223 0.190 0.000 2.317 113 L HA 0.580 4.920 4.340 0.000 0.000 0.281 113 L C 0.252 177.097 176.870 -0.041 0.000 1.024 113 L CA -0.638 54.203 54.840 0.003 0.000 0.810 113 L CB 1.296 43.370 42.059 0.026 0.000 1.240 113 L HN 0.483 nan 8.230 nan 0.000 0.427 114 R N 2.372 122.751 120.500 -0.202 0.000 2.255 114 R HA 0.499 4.839 4.340 0.000 0.000 0.326 114 R C -1.598 174.526 176.300 -0.294 0.000 0.986 114 R CA -0.399 55.623 56.100 -0.130 0.000 0.847 114 R CB 0.760 30.986 30.300 -0.124 0.000 1.111 114 R HN 0.353 nan 8.270 nan 0.000 0.452 115 F N 1.986 121.909 119.950 -0.044 0.000 2.444 115 F HA 0.384 4.911 4.527 0.000 0.000 0.342 115 F C -0.021 175.645 175.800 -0.224 0.000 1.121 115 F CA -0.231 57.691 58.000 -0.130 0.000 0.997 115 F CB 2.316 41.306 39.000 -0.017 0.000 1.130 115 F HN 0.407 nan 8.300 nan 0.000 0.454 116 S N 3.349 118.907 115.700 -0.236 0.000 2.536 116 S HA 0.750 5.220 4.470 0.000 0.000 0.298 116 S C -1.265 173.080 174.600 -0.425 0.000 1.083 116 S CA -0.658 57.412 58.200 -0.216 0.000 0.995 116 S CB 1.315 64.420 63.200 -0.158 0.000 1.058 116 S HN 0.311 nan 8.310 nan 0.000 0.488 117 F N 1.518 121.483 119.950 0.024 0.000 2.551 117 F HA 0.624 5.151 4.527 0.000 0.000 0.316 117 F C -0.090 175.818 175.800 0.179 0.000 1.089 117 F CA -0.872 57.188 58.000 0.099 0.000 0.915 117 F CB 1.694 40.650 39.000 -0.073 0.000 1.186 117 F HN 0.365 nan 8.300 nan 0.000 0.456 118 M N 4.399 124.335 119.600 0.560 0.000 2.253 118 M HA 0.464 4.944 4.480 0.000 0.000 0.314 118 M C -1.819 174.847 176.300 0.610 0.000 1.019 118 M CA -0.657 54.972 55.300 0.548 0.000 0.932 118 M CB 1.467 34.339 32.600 0.452 0.000 1.606 118 M HN 0.665 nan 8.290 nan 0.000 0.430 119 F N 5.239 125.487 119.950 0.496 0.000 2.411 119 F HA 0.390 4.917 4.527 0.000 0.000 0.350 119 F C -0.238 175.669 175.800 0.178 0.000 1.114 119 F CA -0.382 57.790 58.000 0.286 0.000 1.135 119 F CB 0.850 39.919 39.000 0.116 0.000 1.120 119 F HN 0.692 nan 8.300 nan 0.000 0.495 120 C N 5.425 124.407 119.300 -0.531 0.000 2.760 120 C HA 0.382 4.842 4.460 0.000 0.000 0.293 120 C C 1.296 175.931 174.990 -0.591 0.000 1.383 120 C CA -0.373 58.401 59.018 -0.407 0.000 1.771 120 C CB -1.289 26.342 27.740 -0.183 0.000 2.353 120 C HN 1.009 nan 8.230 nan 0.000 0.578 121 G N 0.632 108.681 108.800 -1.252 0.000 2.563 121 G HA2 0.407 4.367 3.960 0.000 0.000 0.283 121 G HA3 0.407 4.367 3.960 0.000 0.000 0.283 121 G C 0.073 174.839 174.900 -0.223 0.000 1.309 121 G CA 0.092 44.791 45.100 -0.669 0.000 1.022 121 G HN 0.260 nan 8.290 nan 0.000 0.501 122 T N -0.344 114.183 114.554 -0.045 0.000 2.855 122 T HA 0.266 4.616 4.350 0.000 0.000 0.322 122 T C 1.791 176.545 174.700 0.090 0.000 1.088 122 T CA 0.535 62.650 62.100 0.026 0.000 1.104 122 T CB 0.801 69.693 68.868 0.040 0.000 0.996 122 T HN 0.710 nan 8.240 nan 0.000 0.549 123 A N 2.632 125.494 122.820 0.071 0.000 2.119 123 A HA -0.014 4.306 4.320 0.000 0.000 0.217 123 A C 1.969 179.603 177.584 0.084 0.000 1.153 123 A CA 0.915 53.004 52.037 0.087 0.000 0.692 123 A CB -0.172 18.864 19.000 0.060 0.000 0.799 123 A HN 0.746 nan 8.150 nan 0.000 0.458 124 N N -0.297 118.448 118.700 0.074 0.000 2.280 124 N HA 0.026 4.766 4.740 0.000 0.000 0.192 124 N C -0.399 175.154 175.510 0.071 0.000 1.109 124 N CA 0.332 53.417 53.050 0.059 0.000 0.855 124 N CB 0.389 38.901 38.487 0.042 0.000 0.974 124 N HN 0.270 nan 8.380 nan 0.000 0.482 125 T N 0.727 115.355 114.554 0.124 0.000 2.882 125 T HA 0.388 4.738 4.350 0.000 0.000 0.287 125 T C 0.666 175.424 174.700 0.096 0.000 0.992 125 T CA -0.309 61.882 62.100 0.151 0.000 1.076 125 T CB 1.792 70.822 68.868 0.271 0.000 0.961 125 T HN 0.170 nan 8.240 nan 0.000 0.490 126 T N -0.973 113.570 114.554 -0.018 0.000 2.901 126 T HA 0.851 5.201 4.350 0.000 0.000 0.293 126 T C -0.852 173.700 174.700 -0.248 0.000 1.084 126 T CA -0.856 61.140 62.100 -0.173 0.000 1.008 126 T CB 1.886 70.687 68.868 -0.111 0.000 1.170 126 T HN 0.638 nan 8.240 nan 0.000 0.509 127 V N -0.052 119.638 119.914 -0.373 0.000 3.216 127 V HA 0.574 4.694 4.120 0.000 0.000 0.273 127 V C -2.122 173.750 176.094 -0.369 0.000 1.664 127 V CA -0.926 61.184 62.300 -0.316 0.000 1.021 127 V CB 2.287 33.906 31.823 -0.340 0.000 1.250 127 V HN 1.160 nan 8.190 nan 0.000 0.463 128 K N 4.230 124.500 120.400 -0.215 0.000 2.397 128 K HA 0.796 5.116 4.320 0.000 0.000 0.253 128 K C -1.524 175.010 176.600 -0.110 0.000 0.932 128 K CA -0.572 55.606 56.287 -0.182 0.000 0.795 128 K CB 2.159 34.612 32.500 -0.077 0.000 1.159 128 K HN 0.551 nan 8.250 nan 0.000 0.424 129 L N 2.859 124.031 121.223 -0.085 0.000 2.323 129 L HA 0.580 4.920 4.340 0.000 0.000 0.265 129 L C -0.970 175.950 176.870 0.083 0.000 1.012 129 L CA -1.198 53.634 54.840 -0.013 0.000 0.820 129 L CB 1.820 43.862 42.059 -0.028 0.000 1.334 129 L HN 0.436 nan 8.230 nan 0.000 0.427 130 L N 2.618 123.893 121.223 0.085 0.000 2.298 130 L HA 0.476 4.816 4.340 0.000 0.000 0.284 130 L C -1.349 175.591 176.870 0.117 0.000 1.013 130 L CA -0.514 54.397 54.840 0.118 0.000 0.824 130 L CB 0.942 43.048 42.059 0.078 0.000 1.221 130 L HN 0.339 nan 8.230 nan 0.000 0.418 131 L N 5.278 126.549 121.223 0.081 0.000 2.287 131 L HA 0.747 5.087 4.340 0.000 0.000 0.287 131 L C 0.061 177.007 176.870 0.127 0.000 1.022 131 L CA -0.398 54.441 54.840 -0.002 0.000 0.814 131 L CB 0.938 42.920 42.059 -0.129 0.000 1.217 131 L HN 0.709 nan 8.230 nan 0.000 0.420 132 A N 3.930 126.840 122.820 0.149 0.000 2.435 132 A HA 0.660 4.980 4.320 0.000 0.000 0.304 132 A C -1.807 175.913 177.584 0.226 0.000 1.064 132 A CA -0.500 51.659 52.037 0.203 0.000 0.727 132 A CB 1.497 20.587 19.000 0.149 0.000 1.284 132 A HN 0.514 nan 8.150 nan 0.000 0.415 133 Y N 1.345 121.712 120.300 0.112 0.000 2.328 133 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 133 Y C -0.364 175.601 175.900 0.109 0.000 0.966 133 Y CA -0.515 57.645 58.100 0.100 0.000 1.136 133 Y CB 1.708 40.224 38.460 0.093 0.000 1.170 133 Y HN 0.512 nan 8.280 nan 0.000 0.470 134 T N 9.842 124.116 114.554 -0.467 0.000 2.753 134 T HA 0.337 4.687 4.350 0.000 0.000 0.297 134 T C -2.612 171.649 174.700 -0.731 0.000 0.981 134 T CA -1.356 60.491 62.100 -0.422 0.000 0.956 134 T CB 0.817 69.667 68.868 -0.031 0.000 0.936 134 T HN 0.465 nan 8.240 nan 0.000 0.463 135 P HA 0.137 nan 4.420 nan 0.000 0.269 135 P C -2.233 174.948 177.300 -0.198 0.000 1.217 135 P CA -1.062 61.775 63.100 -0.438 0.000 0.783 135 P CB -0.244 31.331 31.700 -0.209 0.000 0.898 136 P HA 0.106 nan 4.420 nan 0.000 0.282 136 P C 0.694 177.976 177.300 -0.030 0.000 1.286 136 P CA 0.369 63.435 63.100 -0.056 0.000 0.777 136 P CB 0.057 31.719 31.700 -0.064 0.000 1.184 137 G N -1.671 107.129 108.800 -0.000 0.000 2.175 137 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 137 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 137 G C -0.118 174.792 174.900 0.018 0.000 0.982 137 G CA 0.228 45.329 45.100 0.002 0.000 0.641 137 G HN 0.667 nan 8.290 nan 0.000 0.527 138 I N -0.367 120.231 120.570 0.048 0.000 3.093 138 I HA 0.706 4.876 4.170 0.000 0.000 0.308 138 I C 0.224 176.396 176.117 0.092 0.000 1.303 138 I CA -0.719 60.608 61.300 0.045 0.000 0.975 138 I CB 1.684 39.692 38.000 0.013 0.000 1.286 138 I HN 0.502 nan 8.210 nan 0.000 0.459 139 A N 3.726 126.569 122.820 0.037 0.000 2.366 139 A HA 0.285 4.605 4.320 0.000 0.000 0.249 139 A C -0.074 177.439 177.584 -0.118 0.000 1.084 139 A CA -0.189 51.843 52.037 -0.008 0.000 0.794 139 A CB 0.150 19.131 19.000 -0.032 0.000 1.034 139 A HN 0.755 nan 8.150 nan 0.000 0.491 140 E N 2.407 122.352 120.200 -0.426 0.000 2.413 140 E HA 0.225 4.575 4.350 0.000 0.000 0.263 140 E C -2.186 174.274 176.600 -0.233 0.000 1.015 140 E CA -1.258 54.740 56.400 -0.671 0.000 0.916 140 E CB 0.204 29.159 29.700 -1.242 0.000 0.947 140 E HN 0.422 nan 8.360 nan 0.000 0.440 141 P HA -0.030 nan 4.420 nan 0.000 0.268 141 P C 0.112 177.507 177.300 0.158 0.000 1.205 141 P CA -0.084 63.035 63.100 0.033 0.000 0.771 141 P CB 1.115 32.851 31.700 0.061 0.000 0.858 142 T N -2.318 112.314 114.554 0.129 0.000 3.044 142 T HA 0.162 4.512 4.350 0.000 0.000 0.260 142 T C 0.605 175.483 174.700 0.296 0.000 1.019 142 T CA 0.033 62.259 62.100 0.210 0.000 0.921 142 T CB -0.381 68.535 68.868 0.081 0.000 1.053 142 T HN 0.584 nan 8.240 nan 0.000 0.533 143 T N -1.407 113.185 114.554 0.063 0.000 2.906 143 T HA 0.527 4.877 4.350 0.000 0.000 0.295 143 T C 0.661 174.844 174.700 -0.863 0.000 1.061 143 T CA -1.051 60.926 62.100 -0.204 0.000 1.000 143 T CB 2.740 71.517 68.868 -0.151 0.000 1.103 143 T HN -0.014 nan 8.240 nan 0.000 0.486 144 R N 0.874 120.736 120.500 -1.062 0.000 2.105 144 R HA -0.095 4.245 4.340 0.000 0.000 0.239 144 R C 2.247 178.087 176.300 -0.768 0.000 1.135 144 R CA 1.777 57.084 56.100 -1.322 0.000 0.967 144 R CB -0.222 29.652 30.300 -0.709 0.000 0.861 144 R HN 0.803 nan 8.270 nan 0.000 0.442 145 K N 0.228 120.349 120.400 -0.465 0.000 2.032 145 K HA -0.174 4.146 4.320 0.000 0.000 0.209 145 K C 1.227 177.646 176.600 -0.301 0.000 1.048 145 K CA 2.117 58.215 56.287 -0.316 0.000 0.927 145 K CB -0.036 32.341 32.500 -0.205 0.000 0.712 145 K HN 0.129 nan 8.250 nan 0.000 0.441 146 D N 0.232 120.458 120.400 -0.290 0.000 2.178 146 D HA -0.089 4.551 4.640 0.000 0.000 0.202 146 D C 1.734 177.895 176.300 -0.231 0.000 0.974 146 D CA 1.204 55.078 54.000 -0.211 0.000 0.841 146 D CB -0.102 40.608 40.800 -0.151 0.000 0.953 146 D HN 0.399 nan 8.370 nan 0.000 0.478 147 A N 1.238 123.837 122.820 -0.369 0.000 1.872 147 A HA -0.145 4.175 4.320 0.000 0.000 0.214 147 A C 2.134 179.543 177.584 -0.292 0.000 1.187 147 A CA 1.945 53.806 52.037 -0.293 0.000 0.614 147 A CB -0.605 18.115 19.000 -0.466 0.000 0.826 147 A HN 0.309 nan 8.150 nan 0.000 0.442 148 M N -0.611 118.720 119.600 -0.447 0.000 2.549 148 M HA 0.137 4.617 4.480 0.000 0.000 0.260 148 M C 1.264 177.369 176.300 -0.326 0.000 1.076 148 M CA 1.437 56.396 55.300 -0.568 0.000 1.090 148 M CB -0.863 31.342 32.600 -0.659 0.000 1.418 148 M HN 0.176 nan 8.290 nan 0.000 0.486 149 L N 0.409 121.517 121.223 -0.191 0.000 2.465 149 L HA 0.129 4.469 4.340 0.000 0.000 0.224 149 L C 1.661 178.521 176.870 -0.018 0.000 1.145 149 L CA 0.220 55.008 54.840 -0.086 0.000 0.834 149 L CB -0.958 41.047 42.059 -0.089 0.000 0.944 149 L HN 0.606 nan 8.230 nan 0.000 0.451 150 G N -1.123 107.673 108.800 -0.007 0.000 2.641 150 G HA2 0.228 4.188 3.960 0.000 0.000 0.239 150 G HA3 0.228 4.188 3.960 0.000 0.000 0.239 150 G C -0.466 174.539 174.900 0.174 0.000 1.402 150 G CA -0.295 44.826 45.100 0.035 0.000 1.046 150 G HN -0.076 nan 8.290 nan 0.000 0.565 151 T N 1.189 115.840 114.554 0.161 0.000 2.851 151 T HA 0.469 4.819 4.350 0.000 0.000 0.298 151 T C -0.192 174.670 174.700 0.268 0.000 0.977 151 T CA 0.199 62.422 62.100 0.205 0.000 1.126 151 T CB 0.123 69.162 68.868 0.285 0.000 0.916 151 T HN 0.706 nan 8.240 nan 0.000 0.529 152 H N -0.244 118.876 119.070 0.084 0.000 2.981 152 H HA 0.677 5.233 4.556 0.000 0.000 0.327 152 H C -2.035 173.331 175.328 0.064 0.000 1.342 152 H CA -0.964 55.128 56.048 0.074 0.000 1.123 152 H CB 0.714 30.498 29.762 0.037 0.000 1.851 152 H HN 0.350 nan 8.280 nan 0.000 0.531 153 V N 1.983 121.976 119.914 0.133 0.000 2.709 153 V HA 0.342 4.462 4.120 0.000 0.000 0.308 153 V C -0.002 176.194 176.094 0.171 0.000 1.062 153 V CA -0.690 61.655 62.300 0.074 0.000 0.901 153 V CB 1.993 33.854 31.823 0.063 0.000 1.003 153 V HN 0.612 nan 8.190 nan 0.000 0.425 154 I N 3.974 124.642 120.570 0.162 0.000 2.312 154 I HA 0.292 4.462 4.170 0.000 0.000 0.290 154 I C -0.993 175.258 176.117 0.223 0.000 1.008 154 I CA -0.145 61.264 61.300 0.183 0.000 1.226 154 I CB 0.962 39.050 38.000 0.147 0.000 1.371 154 I HN 0.682 nan 8.210 nan 0.000 0.468 155 W N 8.125 129.423 121.300 -0.004 0.000 2.316 155 W HA 0.311 4.971 4.660 0.000 0.000 0.308 155 W C -0.461 176.039 176.519 -0.032 0.000 1.106 155 W CA -1.253 56.083 57.345 -0.014 0.000 1.262 155 W CB 0.818 30.257 29.460 -0.034 0.000 1.233 155 W HN 0.400 nan 8.180 nan 0.000 0.447 156 D N 4.727 125.204 120.400 0.128 0.000 2.359 156 D HA 0.263 4.903 4.640 0.000 0.000 0.230 156 D C -1.019 175.117 176.300 -0.273 0.000 1.118 156 D CA -0.230 53.705 54.000 -0.109 0.000 0.844 156 D CB 1.091 41.891 40.800 -0.000 0.000 1.059 156 D HN 0.058 nan 8.370 nan 0.000 0.493 157 V N 4.858 124.406 119.914 -0.610 0.000 2.356 157 V HA 0.565 4.685 4.120 0.000 0.000 0.258 157 V C 1.111 177.023 176.094 -0.305 0.000 1.065 157 V CA 0.310 62.227 62.300 -0.638 0.000 0.935 157 V CB 0.612 31.746 31.823 -1.147 0.000 1.061 157 V HN 0.774 nan 8.190 nan 0.000 0.484 158 G N 3.091 111.831 108.800 -0.099 0.000 2.543 158 G HA2 0.189 4.149 3.960 0.000 0.000 0.202 158 G HA3 0.189 4.149 3.960 0.000 0.000 0.202 158 G C 0.597 175.520 174.900 0.039 0.000 1.897 158 G CA 0.112 45.193 45.100 -0.032 0.000 0.726 158 G HN 0.534 nan 8.290 nan 0.000 0.804 159 L N -0.214 121.048 121.223 0.064 0.000 2.354 159 L HA 0.498 4.838 4.340 0.000 0.000 0.212 159 L C 0.852 177.790 176.870 0.114 0.000 1.091 159 L CA 0.587 55.476 54.840 0.081 0.000 0.828 159 L CB 0.166 42.263 42.059 0.062 0.000 0.973 159 L HN 0.217 nan 8.230 nan 0.000 0.461 160 Q N -1.055 118.830 119.800 0.141 0.000 2.241 160 Q HA 0.281 4.621 4.340 0.000 0.000 0.254 160 Q C 0.757 176.923 176.000 0.277 0.000 0.917 160 Q CA 0.053 55.964 55.803 0.180 0.000 0.919 160 Q CB 1.763 30.606 28.738 0.174 0.000 1.237 160 Q HN 0.116 nan 8.270 nan 0.000 0.434 161 S N 0.504 116.380 115.700 0.293 0.000 2.556 161 S HA 0.122 4.592 4.470 0.000 0.000 0.216 161 S C -0.035 174.904 174.600 0.566 0.000 0.970 161 S CA -0.002 58.451 58.200 0.422 0.000 0.912 161 S CB 0.545 63.941 63.200 0.327 0.000 0.790 161 S HN 0.581 nan 8.310 nan 0.000 0.504 162 T N 1.596 116.385 114.554 0.393 0.000 2.908 162 T HA 0.720 5.070 4.350 0.000 0.000 0.290 162 T C -0.793 173.921 174.700 0.024 0.000 1.034 162 T CA -0.472 61.771 62.100 0.238 0.000 1.010 162 T CB 2.172 71.101 68.868 0.102 0.000 1.068 162 T HN 0.139 nan 8.240 nan 0.000 0.481 163 I N 0.405 120.807 120.570 -0.281 0.000 2.913 163 I HA 0.587 4.757 4.170 0.000 0.000 0.302 163 I C -1.277 174.729 176.117 -0.184 0.000 1.246 163 I CA -0.458 60.615 61.300 -0.378 0.000 1.010 163 I CB 2.213 39.636 38.000 -0.961 0.000 1.259 163 I HN 0.590 nan 8.210 nan 0.000 0.434 164 S N 6.927 122.572 115.700 -0.092 0.000 2.521 164 S HA 0.664 5.134 4.470 0.000 0.000 0.295 164 S C -0.883 173.746 174.600 0.047 0.000 1.098 164 S CA -0.614 57.582 58.200 -0.007 0.000 0.999 164 S CB 1.752 64.931 63.200 -0.035 0.000 1.034 164 S HN 0.603 nan 8.310 nan 0.000 0.483 165 M N 3.445 123.132 119.600 0.145 0.000 2.518 165 M HA 0.645 5.125 4.480 0.000 0.000 0.300 165 M C -2.045 174.365 176.300 0.183 0.000 1.175 165 M CA -0.681 54.717 55.300 0.163 0.000 0.890 165 M CB 1.620 34.362 32.600 0.237 0.000 1.710 165 M HN 0.412 nan 8.290 nan 0.000 0.453 166 V N 4.081 124.076 119.914 0.134 0.000 2.459 166 V HA 0.414 4.534 4.120 0.000 0.000 0.295 166 V C -0.527 175.628 176.094 0.102 0.000 1.029 166 V CA -0.727 61.645 62.300 0.120 0.000 0.874 166 V CB 1.780 33.647 31.823 0.073 0.000 0.985 166 V HN 0.689 nan 8.190 nan 0.000 0.438 167 V N 8.432 128.405 119.914 0.099 0.000 2.334 167 V HA 0.307 4.427 4.120 0.000 0.000 0.267 167 V C -1.816 174.238 176.094 -0.066 0.000 1.040 167 V CA -1.438 60.777 62.300 -0.141 0.000 0.866 167 V CB 1.393 33.126 31.823 -0.149 0.000 1.019 167 V HN 0.749 nan 8.190 nan 0.000 0.468 168 P HA 0.013 nan 4.420 nan 0.000 0.274 168 P C -0.314 177.054 177.300 0.114 0.000 1.237 168 P CA -0.686 62.458 63.100 0.072 0.000 0.793 168 P CB 1.038 32.789 31.700 0.084 0.000 0.977 169 W N 4.572 125.863 121.300 -0.015 0.000 2.419 169 W HA 0.345 5.006 4.660 0.000 0.000 0.312 169 W C -1.423 175.073 176.519 -0.038 0.000 1.323 169 W CA -0.168 57.146 57.345 -0.053 0.000 1.293 169 W CB 0.039 29.437 29.460 -0.103 0.000 1.324 169 W HN 0.217 nan 8.180 nan 0.000 0.512 170 I N 6.919 127.188 120.570 -0.501 0.000 2.493 170 I HA 0.106 4.276 4.170 0.000 0.000 0.279 170 I C -0.289 175.439 176.117 -0.649 0.000 1.045 170 I CA -0.136 60.933 61.300 -0.386 0.000 1.106 170 I CB 1.549 39.498 38.000 -0.086 0.000 1.216 170 I HN 0.243 nan 8.210 nan 0.000 0.459 171 S N 3.636 118.882 115.700 -0.756 0.000 2.550 171 S HA 0.712 5.182 4.470 0.000 0.000 0.270 171 S C 0.536 174.920 174.600 -0.359 0.000 1.145 171 S CA 0.172 57.968 58.200 -0.674 0.000 0.852 171 S CB 1.912 64.389 63.200 -1.204 0.000 1.119 171 S HN 0.600 nan 8.310 nan 0.000 0.465 172 A N 2.594 125.272 122.820 -0.236 0.000 1.841 172 A HA 0.215 4.535 4.320 0.000 0.000 0.214 172 A C 1.239 178.737 177.584 -0.143 0.000 1.195 172 A CA 1.555 53.501 52.037 -0.153 0.000 0.611 172 A CB -1.348 17.591 19.000 -0.101 0.000 0.835 172 A HN 1.469 nan 8.150 nan 0.000 0.443 173 S N -1.426 114.220 115.700 -0.090 0.000 2.617 173 S HA 0.347 4.817 4.470 0.000 0.000 0.269 173 S C 0.460 175.096 174.600 0.060 0.000 1.292 173 S CA 0.055 58.249 58.200 -0.011 0.000 1.010 173 S CB 0.379 63.608 63.200 0.048 0.000 0.944 173 S HN 0.454 nan 8.310 nan 0.000 0.536 174 H N -0.235 118.922 119.070 0.145 0.000 2.457 174 H HA 0.186 4.742 4.556 0.000 0.000 0.294 174 H C -0.464 174.772 175.328 -0.153 0.000 1.064 174 H CA 1.631 57.721 56.048 0.071 0.000 1.330 174 H CB -0.020 29.750 29.762 0.014 0.000 1.395 174 H HN 0.574 nan 8.280 nan 0.000 0.541 175 Y N -1.060 119.309 120.300 0.115 0.000 2.605 175 Y HA 0.523 5.073 4.550 0.000 0.000 0.343 175 Y C 0.018 175.927 175.900 0.015 0.000 1.036 175 Y CA -1.176 56.889 58.100 -0.059 0.000 1.065 175 Y CB 1.687 40.052 38.460 -0.159 0.000 1.288 175 Y HN -0.210 nan 8.280 nan 0.000 0.481 176 R N 0.507 121.072 120.500 0.108 0.000 2.867 176 R HA 0.417 4.757 4.340 0.000 0.000 0.268 176 R C -1.236 175.211 176.300 0.245 0.000 1.014 176 R CA -1.271 54.875 56.100 0.077 0.000 0.946 176 R CB 1.521 31.787 30.300 -0.057 0.000 1.208 176 R HN 0.601 nan 8.270 nan 0.000 0.477 177 N N 0.388 119.273 118.700 0.309 0.000 2.530 177 N HA 0.027 4.767 4.740 0.000 0.000 0.277 177 N C 0.834 176.659 175.510 0.525 0.000 1.168 177 N CA 0.159 53.457 53.050 0.414 0.000 0.979 177 N CB 1.541 40.200 38.487 0.287 0.000 1.141 177 N HN 0.636 nan 8.380 nan 0.000 0.459 178 T N -2.517 112.325 114.554 0.478 0.000 2.985 178 T HA -0.059 4.291 4.350 0.000 0.000 0.266 178 T C 1.018 175.852 174.700 0.225 0.000 1.076 178 T CA 0.302 62.617 62.100 0.359 0.000 1.135 178 T CB 0.064 69.081 68.868 0.249 0.000 0.890 178 T HN 0.313 nan 8.240 nan 0.000 0.480 179 S N 3.914 119.736 115.700 0.203 0.000 2.434 179 S HA 0.478 4.948 4.470 0.000 0.000 0.318 179 S C -2.664 172.030 174.600 0.157 0.000 1.062 179 S CA -1.594 56.690 58.200 0.140 0.000 1.116 179 S CB 0.282 63.543 63.200 0.103 0.000 0.977 179 S HN 0.267 nan 8.310 nan 0.000 0.480 180 P HA 0.415 nan 4.420 nan 0.000 0.286 180 P C 0.646 178.008 177.300 0.103 0.000 1.261 180 P CA -0.419 62.769 63.100 0.147 0.000 0.821 180 P CB 1.400 33.198 31.700 0.163 0.000 1.013 181 G N 2.641 111.495 108.800 0.089 0.000 2.964 181 G HA2 0.083 4.043 3.960 0.000 0.000 0.191 181 G HA3 0.083 4.043 3.960 0.000 0.000 0.191 181 G C 0.124 175.063 174.900 0.065 0.000 1.978 181 G CA -0.433 44.709 45.100 0.070 0.000 0.861 181 G HN 0.434 nan 8.290 nan 0.000 0.584 182 R N 0.691 121.225 120.500 0.056 0.000 4.390 182 R HA 0.507 4.847 4.340 0.000 0.000 0.229 182 R C -0.681 175.651 176.300 0.053 0.000 1.674 182 R CA 0.066 56.197 56.100 0.053 0.000 1.526 182 R CB 0.163 30.489 30.300 0.043 0.000 1.418 182 R HN 0.144 nan 8.270 nan 0.000 0.790 183 S N -0.476 115.260 115.700 0.060 0.000 2.579 183 S HA 0.621 5.091 4.470 0.000 0.000 0.272 183 S C -0.888 173.743 174.600 0.052 0.000 1.141 183 S CA -0.509 57.723 58.200 0.054 0.000 0.843 183 S CB 2.226 65.464 63.200 0.063 0.000 1.122 183 S HN 0.269 nan 8.310 nan 0.000 0.468 184 T N 1.122 115.689 114.554 0.022 0.000 2.853 184 T HA 0.367 4.717 4.350 0.000 0.000 0.311 184 T C 0.040 174.728 174.700 -0.019 0.000 1.307 184 T CA -0.738 61.352 62.100 -0.016 0.000 1.019 184 T CB 1.630 70.416 68.868 -0.135 0.000 1.264 184 T HN 0.397 nan 8.240 nan 0.000 0.497 185 S N 0.042 115.752 115.700 0.016 0.000 2.540 185 S HA 0.599 5.069 4.470 0.000 0.000 0.218 185 S C 1.020 175.671 174.600 0.086 0.000 0.977 185 S CA -0.032 58.205 58.200 0.063 0.000 0.918 185 S CB 0.264 63.612 63.200 0.246 0.000 0.806 185 S HN 1.469 nan 8.310 nan 0.000 0.496 186 G N 0.635 109.354 108.800 -0.136 0.000 2.362 186 G HA2 0.113 4.073 3.960 0.000 0.000 0.517 186 G HA3 0.113 4.073 3.960 0.000 0.000 0.517 186 G C -1.711 172.908 174.900 -0.469 0.000 1.256 186 G CA -1.107 43.844 45.100 -0.248 0.000 1.027 186 G HN 0.211 nan 8.290 nan 0.000 0.491 187 Y N -1.282 119.104 120.300 0.143 0.000 2.581 187 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 187 Y C 0.438 176.445 175.900 0.178 0.000 1.036 187 Y CA -1.161 57.024 58.100 0.143 0.000 1.042 187 Y CB 2.124 40.625 38.460 0.068 0.000 1.289 187 Y HN 0.536 nan 8.280 nan 0.000 0.471 188 I N 2.322 123.056 120.570 0.272 0.000 2.406 188 I HA 0.400 4.570 4.170 0.000 0.000 0.290 188 I C -0.686 175.453 176.117 0.037 0.000 0.999 188 I CA -0.407 60.970 61.300 0.129 0.000 1.124 188 I CB 1.918 39.876 38.000 -0.071 0.000 1.289 188 I HN 0.798 nan 8.210 nan 0.000 0.441 189 T N 2.340 116.879 114.554 -0.025 0.000 2.907 189 T HA 0.478 4.828 4.350 0.000 0.000 0.292 189 T C -0.796 173.639 174.700 -0.441 0.000 1.043 189 T CA -0.706 61.232 62.100 -0.270 0.000 1.003 189 T CB 2.005 70.847 68.868 -0.044 0.000 1.084 189 T HN 0.607 nan 8.240 nan 0.000 0.483 190 C N 3.050 121.774 119.300 -0.961 0.000 2.455 190 C HA 0.909 5.369 4.460 0.000 0.000 0.320 190 C C -1.677 172.807 174.990 -0.844 0.000 1.226 190 C CA -0.584 57.959 59.018 -0.792 0.000 1.569 190 C CB -0.412 26.651 27.740 -1.128 0.000 2.200 190 C HN 0.908 nan 8.230 nan 0.000 0.491 191 W N 2.917 124.035 121.300 -0.304 0.000 3.031 191 W HA 0.490 5.150 4.660 0.000 0.000 0.337 191 W C -1.111 175.270 176.519 -0.231 0.000 1.187 191 W CA -0.697 56.514 57.345 -0.224 0.000 1.166 191 W CB 0.476 29.860 29.460 -0.127 0.000 1.437 191 W HN 0.560 nan 8.180 nan 0.000 0.551 192 Y N 1.988 122.393 120.300 0.175 0.000 2.436 192 Y HA 0.057 4.607 4.550 0.000 0.000 0.336 192 Y C 1.593 177.541 175.900 0.079 0.000 1.049 192 Y CA 0.309 58.458 58.100 0.081 0.000 1.294 192 Y CB 1.013 39.505 38.460 0.054 0.000 1.179 192 Y HN 0.469 nan 8.280 nan 0.000 0.520 193 Q N 1.972 121.864 119.800 0.154 0.000 2.165 193 Q HA -0.028 4.312 4.340 0.000 0.000 0.197 193 Q C 1.127 177.170 176.000 0.072 0.000 0.952 193 Q CA 1.801 57.656 55.803 0.085 0.000 0.848 193 Q CB 0.299 29.066 28.738 0.048 0.000 0.931 193 Q HN 0.858 nan 8.270 nan 0.000 0.470 194 T N -2.810 111.790 114.554 0.077 0.000 2.638 194 T HA 0.469 4.819 4.350 0.000 0.000 0.169 194 T C -0.132 174.601 174.700 0.055 0.000 0.790 194 T CA -0.599 61.526 62.100 0.041 0.000 1.151 194 T CB 0.420 69.288 68.868 0.001 0.000 2.581 194 T HN 0.134 nan 8.240 nan 0.000 0.391 195 R N -0.519 120.000 120.500 0.032 0.000 2.692 195 R HA 0.546 4.886 4.340 0.000 0.000 0.269 195 R C -2.181 174.127 176.300 0.014 0.000 1.030 195 R CA -0.875 55.222 56.100 -0.005 0.000 0.882 195 R CB 1.885 32.150 30.300 -0.058 0.000 1.250 195 R HN 0.459 nan 8.270 nan 0.000 0.465 196 L N 3.743 124.982 121.223 0.027 0.000 2.325 196 L HA 0.347 4.687 4.340 0.000 0.000 0.284 196 L C -1.198 175.681 176.870 0.014 0.000 1.089 196 L CA 0.023 54.892 54.840 0.049 0.000 0.836 196 L CB 1.086 43.228 42.059 0.138 0.000 1.184 196 L HN 0.300 nan 8.230 nan 0.000 0.444 197 V N 6.749 126.663 119.914 -0.000 0.000 2.483 197 V HA 0.553 4.673 4.120 0.000 0.000 0.295 197 V C 0.142 176.247 176.094 0.019 0.000 1.035 197 V CA -0.515 61.785 62.300 -0.000 0.000 0.896 197 V CB 1.571 33.385 31.823 -0.015 0.000 0.986 197 V HN 0.740 nan 8.190 nan 0.000 0.447 198 I N 2.635 123.217 120.570 0.020 0.000 2.865 198 I HA 0.800 4.970 4.170 0.000 0.000 0.302 198 I C -2.583 173.545 176.117 0.019 0.000 1.140 198 I CA -2.051 59.267 61.300 0.030 0.000 1.021 198 I CB 2.286 40.309 38.000 0.038 0.000 1.233 198 I HN 0.427 nan 8.210 nan 0.000 0.427 199 P HA 0.523 nan 4.420 nan 0.000 0.293 199 P C -2.742 174.566 177.300 0.013 0.000 1.304 199 P CA -1.500 61.608 63.100 0.014 0.000 0.767 199 P CB -0.558 31.151 31.700 0.016 0.000 1.247 200 P HA 0.064 nan 4.420 nan 0.000 0.272 200 P C -0.290 177.016 177.300 0.011 0.000 1.230 200 P CA 0.220 63.325 63.100 0.009 0.000 0.788 200 P CB -0.007 31.697 31.700 0.007 0.000 0.949 201 Q N -2.255 117.551 119.800 0.010 0.000 2.451 201 Q HA -0.150 4.190 4.340 0.000 0.000 0.305 201 Q C -0.682 175.325 176.000 0.012 0.000 1.345 201 Q CA 0.990 56.798 55.803 0.010 0.000 0.854 201 Q CB -2.672 26.072 28.738 0.009 0.000 1.162 201 Q HN 0.511 nan 8.270 nan 0.000 0.440 202 T N 0.467 115.030 114.554 0.015 0.000 2.900 202 T HA 0.507 4.857 4.350 0.000 0.000 0.295 202 T C -2.492 172.219 174.700 0.018 0.000 1.044 202 T CA -1.347 60.764 62.100 0.018 0.000 0.995 202 T CB 2.051 70.934 68.868 0.025 0.000 1.072 202 T HN -0.106 nan 8.240 nan 0.000 0.473 203 P HA 0.142 nan 4.420 nan 0.000 0.262 203 P C -1.811 175.503 177.300 0.024 0.000 1.182 203 P CA -1.005 62.103 63.100 0.014 0.000 0.761 203 P CB 0.190 31.893 31.700 0.005 0.000 0.795 204 P HA -0.020 nan 4.420 nan 0.000 0.245 204 P C -0.035 177.291 177.300 0.043 0.000 1.212 204 P CA 0.745 63.863 63.100 0.030 0.000 0.774 204 P CB 0.210 31.922 31.700 0.020 0.000 0.999 205 T N -3.224 111.354 114.554 0.041 0.000 2.901 205 T HA 0.812 5.162 4.350 0.000 0.000 0.293 205 T C -1.039 173.685 174.700 0.039 0.000 1.084 205 T CA -0.911 61.222 62.100 0.055 0.000 1.008 205 T CB 2.420 71.313 68.868 0.041 0.000 1.170 205 T HN 0.066 nan 8.240 nan 0.000 0.509 206 A N 1.168 124.017 122.820 0.047 0.000 2.594 206 A HA 0.781 5.101 4.320 0.000 0.000 0.295 206 A C -0.704 176.858 177.584 -0.037 0.000 1.071 206 A CA -1.157 50.852 52.037 -0.046 0.000 0.685 206 A CB 1.457 20.413 19.000 -0.073 0.000 1.285 206 A HN 0.835 nan 8.150 nan 0.000 0.405 207 R N 0.011 120.436 120.500 -0.124 0.000 2.573 207 R HA 0.722 5.062 4.340 0.000 0.000 0.272 207 R C -1.373 174.916 176.300 -0.019 0.000 1.009 207 R CA -0.705 55.360 56.100 -0.058 0.000 1.059 207 R CB 1.453 31.709 30.300 -0.074 0.000 1.112 207 R HN 0.600 nan 8.270 nan 0.000 0.517 208 L N 1.472 122.745 121.223 0.084 0.000 2.408 208 L HA 0.438 4.778 4.340 0.000 0.000 0.268 208 L C -1.682 175.270 176.870 0.136 0.000 0.986 208 L CA -0.817 54.156 54.840 0.223 0.000 0.820 208 L CB 1.838 44.101 42.059 0.340 0.000 1.303 208 L HN 0.310 nan 8.230 nan 0.000 0.411 209 L N 4.372 125.690 121.223 0.158 0.000 2.334 209 L HA 0.629 4.969 4.340 0.000 0.000 0.276 209 L C -0.749 176.088 176.870 -0.055 0.000 1.014 209 L CA -0.259 54.555 54.840 -0.042 0.000 0.815 209 L CB 1.568 43.551 42.059 -0.126 0.000 1.268 209 L HN 0.815 nan 8.230 nan 0.000 0.428 210 C N 3.994 123.127 119.300 -0.277 0.000 2.369 210 C HA 0.768 5.228 4.460 0.000 0.000 0.322 210 C C -0.658 174.078 174.990 -0.422 0.000 1.258 210 C CA -0.688 58.140 59.018 -0.317 0.000 1.487 210 C CB -0.398 27.224 27.740 -0.195 0.000 2.165 210 C HN 0.550 nan 8.230 nan 0.000 0.483 211 F N 4.031 123.806 119.950 -0.291 0.000 2.556 211 F HA 0.810 5.337 4.527 0.000 0.000 0.327 211 F C 0.218 175.826 175.800 -0.321 0.000 1.059 211 F CA -0.738 57.118 58.000 -0.240 0.000 0.953 211 F CB 1.757 40.624 39.000 -0.221 0.000 1.227 211 F HN 0.452 nan 8.300 nan 0.000 0.478 212 V N 1.294 121.126 119.914 -0.137 0.000 2.971 212 V HA 0.859 4.979 4.120 0.000 0.000 0.309 212 V C -1.200 174.682 176.094 -0.353 0.000 1.130 212 V CA -0.210 61.814 62.300 -0.460 0.000 0.964 212 V CB 2.149 33.594 31.823 -0.629 0.000 1.029 212 V HN 1.006 nan 8.190 nan 0.000 0.427 213 S N 3.538 118.983 115.700 -0.426 0.000 2.611 213 S HA 0.840 5.310 4.470 0.000 0.000 0.268 213 S C -0.346 174.003 174.600 -0.418 0.000 1.156 213 S CA -0.227 57.756 58.200 -0.361 0.000 0.817 213 S CB 1.256 64.304 63.200 -0.253 0.000 1.122 213 S HN 1.632 nan 8.310 nan 0.000 0.466 214 G N -0.508 108.019 108.800 -0.455 0.000 2.437 214 G HA2 0.549 4.509 3.960 0.000 0.000 0.319 214 G HA3 0.549 4.509 3.960 0.000 0.000 0.319 214 G C -0.041 174.761 174.900 -0.163 0.000 1.158 214 G CA -0.669 44.166 45.100 -0.442 0.000 0.899 214 G HN 0.955 nan 8.290 nan 0.000 0.502 215 C N -0.257 119.027 119.300 -0.028 0.000 2.517 215 C HA 0.273 4.733 4.460 0.000 0.000 0.357 215 C C 2.193 177.213 174.990 0.050 0.000 1.485 215 C CA -0.480 58.543 59.018 0.010 0.000 2.148 215 C CB 1.383 29.144 27.740 0.036 0.000 2.019 215 C HN 0.927 nan 8.230 nan 0.000 0.576 216 K N 0.728 121.144 120.400 0.027 0.000 2.281 216 K HA -0.167 4.153 4.320 0.000 0.000 0.203 216 K C 1.055 177.672 176.600 0.029 0.000 1.046 216 K CA 1.943 58.243 56.287 0.021 0.000 0.938 216 K CB -0.234 32.268 32.500 0.005 0.000 0.737 216 K HN 0.487 nan 8.250 nan 0.000 0.458 217 D N 0.544 120.969 120.400 0.041 0.000 2.104 217 D HA -0.123 4.517 4.640 0.000 0.000 0.194 217 D C -0.145 176.152 176.300 -0.005 0.000 0.994 217 D CA 0.431 54.439 54.000 0.014 0.000 0.830 217 D CB -0.221 40.613 40.800 0.056 0.000 0.959 217 D HN 0.171 nan 8.370 nan 0.000 0.452 218 F N 0.524 120.433 119.950 -0.069 0.000 2.623 218 F HA 0.065 4.592 4.527 0.000 0.000 0.383 218 F C 0.319 176.075 175.800 -0.073 0.000 1.077 218 F CA 0.187 58.155 58.000 -0.054 0.000 1.268 218 F CB 0.336 39.322 39.000 -0.022 0.000 1.053 218 F HN -0.043 nan 8.300 nan 0.000 0.571 219 C N 7.280 126.099 119.300 -0.802 0.000 3.171 219 C HA 0.700 5.160 4.460 0.000 0.000 0.336 219 C C -1.792 172.857 174.990 -0.569 0.000 1.198 219 C CA -0.874 57.835 59.018 -0.515 0.000 1.319 219 C CB 0.673 28.247 27.740 -0.276 0.000 1.682 219 C HN 0.684 nan 8.230 nan 0.000 0.497 220 L N 4.518 125.490 121.223 -0.420 0.000 2.370 220 L HA 0.848 5.188 4.340 0.000 0.000 0.266 220 L C -0.045 176.642 176.870 -0.304 0.000 1.002 220 L CA -0.137 54.479 54.840 -0.373 0.000 0.818 220 L CB 2.050 43.670 42.059 -0.731 0.000 1.325 220 L HN 0.939 nan 8.230 nan 0.000 0.418 221 R N 2.224 122.704 120.500 -0.033 0.000 2.764 221 R HA 0.795 5.135 4.340 0.000 0.000 0.270 221 R C -0.835 175.585 176.300 0.200 0.000 1.014 221 R CA -1.155 54.991 56.100 0.076 0.000 0.904 221 R CB 1.481 31.729 30.300 -0.086 0.000 1.236 221 R HN 0.454 nan 8.270 nan 0.000 0.466 222 M N 0.927 120.608 119.600 0.135 0.000 3.865 222 M HA -0.161 4.319 4.480 0.000 0.000 0.160 222 M C -1.013 175.268 176.300 -0.032 0.000 1.498 222 M CA 0.592 55.879 55.300 -0.022 0.000 1.040 222 M CB -0.453 31.983 32.600 -0.273 0.000 1.331 222 M HN 0.968 nan 8.290 nan 0.000 0.362 223 A N 4.253 126.990 122.820 -0.138 0.000 2.540 223 A HA 0.571 4.891 4.320 0.000 0.000 0.239 223 A C 0.345 177.752 177.584 -0.295 0.000 1.061 223 A CA 0.985 52.708 52.037 -0.522 0.000 0.758 223 A CB 0.286 19.017 19.000 -0.448 0.000 0.991 223 A HN 0.890 nan 8.150 nan 0.000 0.502 224 R N 1.186 121.515 120.500 -0.285 0.000 2.752 224 R HA 0.571 4.911 4.340 0.000 0.000 0.271 224 R C -1.634 174.629 176.300 -0.062 0.000 1.026 224 R CA -0.959 55.061 56.100 -0.134 0.000 0.901 224 R CB 0.785 31.025 30.300 -0.100 0.000 1.243 224 R HN 0.433 nan 8.270 nan 0.000 0.463 225 D N 0.659 121.036 120.400 -0.038 0.000 2.341 225 D HA 0.102 4.742 4.640 0.000 0.000 0.245 225 D C -0.408 175.812 176.300 -0.133 0.000 1.106 225 D CA 0.186 54.178 54.000 -0.013 0.000 0.905 225 D CB 1.799 42.597 40.800 -0.003 0.000 1.202 225 D HN 0.450 nan 8.370 nan 0.000 0.426 226 T N 0.238 114.605 114.554 -0.312 0.000 2.913 226 T HA 0.073 4.423 4.350 0.000 0.000 0.297 226 T C 1.148 175.735 174.700 -0.187 0.000 1.029 226 T CA -0.408 61.436 62.100 -0.426 0.000 1.104 226 T CB 0.173 68.537 68.868 -0.838 0.000 0.964 226 T HN 0.444 nan 8.240 nan 0.000 0.532 227 N N 3.339 121.955 118.700 -0.139 0.000 2.280 227 N HA 0.086 4.826 4.740 0.000 0.000 0.192 227 N C 0.885 176.362 175.510 -0.054 0.000 1.109 227 N CA -0.096 52.911 53.050 -0.071 0.000 0.855 227 N CB 0.130 38.590 38.487 -0.046 0.000 0.974 227 N HN 0.297 nan 8.380 nan 0.000 0.482 228 L N -0.027 121.154 121.223 -0.070 0.000 2.611 228 L HA 0.282 4.622 4.340 0.000 0.000 0.229 228 L C -0.450 176.453 176.870 0.054 0.000 1.137 228 L CA 0.253 55.079 54.840 -0.023 0.000 0.901 228 L CB -1.519 40.516 42.059 -0.040 0.000 1.098 228 L HN 0.406 nan 8.230 nan 0.000 0.456 229 H N -1.473 117.555 119.070 -0.070 0.000 2.996 229 H HA 0.653 5.209 4.556 0.000 0.000 0.368 229 H C -1.449 173.862 175.328 -0.028 0.000 1.185 229 H CA -0.692 55.334 56.048 -0.037 0.000 1.160 229 H CB 1.535 31.283 29.762 -0.023 0.000 1.820 229 H HN -0.182 nan 8.280 nan 0.000 0.547 230 L N 2.203 123.060 121.223 -0.609 0.000 2.309 230 L HA 0.512 4.852 4.340 0.000 0.000 0.261 230 L C -1.033 175.640 176.870 -0.328 0.000 1.021 230 L CA -0.515 54.122 54.840 -0.338 0.000 0.823 230 L CB 2.134 44.053 42.059 -0.233 0.000 1.366 230 L HN 0.777 nan 8.230 nan 0.000 0.423 231 Q N 0.516 120.236 119.800 -0.132 0.000 2.444 231 Q HA 0.466 4.806 4.340 0.000 0.000 0.251 231 Q C -1.437 174.534 176.000 -0.048 0.000 0.939 231 Q CA -0.245 55.518 55.803 -0.068 0.000 0.740 231 Q CB 1.355 30.091 28.738 -0.003 0.000 1.308 231 Q HN 0.628 nan 8.270 nan 0.000 0.461 232 S N 1.888 117.558 115.700 -0.050 0.000 2.222 232 S HA 0.812 5.282 4.470 0.000 0.000 0.173 232 S C 0.115 174.702 174.600 -0.021 0.000 1.466 232 S CA -0.051 58.128 58.200 -0.034 0.000 1.184 232 S CB 0.905 64.081 63.200 -0.040 0.000 1.168 232 S HN 0.920 nan 8.310 nan 0.000 0.475 233 G N 0.667 109.459 108.800 -0.013 0.000 2.351 233 G HA2 0.462 4.422 3.960 0.000 0.000 0.353 233 G HA3 0.462 4.422 3.960 0.000 0.000 0.353 233 G C -0.540 174.360 174.900 0.001 0.000 1.358 233 G CA -0.527 44.570 45.100 -0.006 0.000 0.995 233 G HN 1.131 nan 8.290 nan 0.000 0.611 234 A N -0.556 122.266 122.820 0.004 0.000 2.351 234 A HA 0.746 5.066 4.320 0.000 0.000 0.257 234 A C 0.376 177.966 177.584 0.011 0.000 1.087 234 A CA -0.237 51.805 52.037 0.008 0.000 0.798 234 A CB 0.296 19.300 19.000 0.007 0.000 1.033 234 A HN 1.005 nan 8.150 nan 0.000 0.488 235 I N 1.938 122.517 120.570 0.016 0.000 2.307 235 I HA 0.339 4.509 4.170 0.000 0.000 0.289 235 I C 0.890 177.016 176.117 0.015 0.000 1.021 235 I CA -0.209 61.102 61.300 0.019 0.000 1.224 235 I CB 1.234 39.250 38.000 0.027 0.000 1.376 235 I HN 0.749 nan 8.210 nan 0.000 0.470 236 A N 7.035 129.862 122.820 0.013 0.000 2.531 236 A HA 0.187 4.507 4.320 0.000 0.000 0.236 236 A C 0.241 177.832 177.584 0.011 0.000 1.062 236 A CA 0.060 52.103 52.037 0.010 0.000 0.760 236 A CB 0.212 19.218 19.000 0.009 0.000 0.995 236 A HN 0.783 nan 8.150 nan 0.000 0.501 237 Q N 0.000 119.805 119.800 0.009 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 237 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481