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 3lgr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 2 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 3 I N 0.087 120.688 120.570 0.050 0.000 2.892 3 I HA 0.746 4.914 4.170 -0.003 0.000 0.306 3 I C -0.198 176.040 176.117 0.203 0.000 1.078 3 I CA -1.239 60.123 61.300 0.104 0.000 1.032 3 I CB 1.813 39.866 38.000 0.089 0.000 1.229 3 I HN 0.410 nan 8.210 nan 0.000 0.435 4 Q N 2.706 122.598 119.800 0.154 0.000 2.317 4 Q HA 0.416 4.754 4.340 -0.003 0.000 0.229 4 Q C -2.346 173.715 176.000 0.102 0.000 0.984 4 Q CA -1.497 54.391 55.803 0.143 0.000 0.911 4 Q CB 0.205 28.965 28.738 0.038 0.000 1.217 4 Q HN 0.458 nan 8.270 nan 0.000 0.501 5 P HA 0.051 nan 4.420 nan 0.000 0.265 5 P C -0.536 176.673 177.300 -0.153 0.000 1.187 5 P CA 0.553 63.374 63.100 -0.465 0.000 0.766 5 P CB 0.446 31.767 31.700 -0.631 0.000 0.820 6 G N 0.464 109.198 108.800 -0.109 0.000 2.315 6 G HA2 0.508 4.466 3.960 -0.003 0.000 0.294 6 G HA3 0.508 4.466 3.960 -0.003 0.000 0.294 6 G C -1.365 173.438 174.900 -0.161 0.000 1.300 6 G CA -0.222 44.838 45.100 -0.067 0.000 0.843 6 G HN 0.648 nan 8.290 nan 0.000 0.527 7 T N -2.792 111.564 114.554 -0.329 0.000 2.906 7 T HA 1.003 5.352 4.350 -0.003 0.000 0.295 7 T C 0.346 174.472 174.700 -0.957 0.000 1.075 7 T CA 0.455 62.075 62.100 -0.801 0.000 1.005 7 T CB 1.996 70.529 68.868 -0.558 0.000 1.136 7 T HN 2.539 nan 8.240 nan 0.000 0.498 8 G N 0.089 107.920 108.800 -1.615 0.000 2.360 8 G HA2 0.458 4.417 3.960 -0.003 0.000 0.276 8 G HA3 0.458 4.417 3.960 -0.003 0.000 0.276 8 G C -2.382 171.836 174.900 -1.138 0.000 1.256 8 G CA -0.916 43.618 45.100 -0.943 0.000 0.890 8 G HN 0.754 nan 8.290 nan 0.000 0.486 9 Y N 0.495 120.768 120.300 -0.045 0.000 2.485 9 Y HA 0.731 5.279 4.550 -0.003 0.000 0.345 9 Y C 0.231 176.296 175.900 0.275 0.000 0.998 9 Y CA -0.893 57.286 58.100 0.133 0.000 1.059 9 Y CB 2.542 41.069 38.460 0.112 0.000 1.234 9 Y HN 0.549 nan 8.280 nan 0.000 0.461 10 N N 2.497 121.440 118.700 0.404 0.000 2.519 10 N HA 0.134 4.872 4.740 -0.003 0.000 0.291 10 N C -1.296 174.369 175.510 0.257 0.000 1.107 10 N CA -0.243 52.970 53.050 0.272 0.000 0.904 10 N CB 0.770 39.354 38.487 0.161 0.000 1.500 10 N HN 0.859 nan 8.380 nan 0.000 0.510 11 N N 2.553 121.369 118.700 0.194 0.000 2.721 11 N HA -0.197 4.541 4.740 -0.003 0.000 0.249 11 N C 0.814 176.442 175.510 0.196 0.000 1.072 11 N CA 1.692 54.854 53.050 0.186 0.000 0.710 11 N CB -1.340 37.259 38.487 0.186 0.000 0.993 11 N HN 1.045 nan 8.380 nan 0.000 0.547 12 G N -2.357 106.510 108.800 0.112 0.000 2.176 12 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.232 12 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.232 12 G C -0.356 174.358 174.900 -0.310 0.000 0.986 12 G CA 0.358 45.403 45.100 -0.091 0.000 0.643 12 G HN 0.427 nan 8.290 nan 0.000 0.522 13 Y N -0.571 119.815 120.300 0.144 0.000 2.409 13 Y HA 0.650 5.199 4.550 -0.002 0.000 0.343 13 Y C 0.281 176.297 175.900 0.193 0.000 0.973 13 Y CA -1.483 56.652 58.100 0.058 0.000 1.064 13 Y CB 1.255 39.674 38.460 -0.069 0.000 1.207 13 Y HN 0.164 nan 8.280 nan 0.000 0.452 14 F N 4.973 124.986 119.950 0.106 0.000 2.506 14 F HA 0.284 4.809 4.527 -0.002 0.000 0.351 14 F C -0.593 175.140 175.800 -0.111 0.000 1.136 14 F CA -0.571 57.304 58.000 -0.207 0.000 1.298 14 F CB 0.135 39.020 39.000 -0.192 0.000 1.145 14 F HN 0.421 nan 8.300 nan 0.000 0.593 15 Y N 1.927 121.576 120.300 -1.084 0.000 2.576 15 Y HA 0.675 5.224 4.550 -0.003 0.000 0.346 15 Y C -1.206 173.911 175.900 -1.304 0.000 1.018 15 Y CA -1.403 56.177 58.100 -0.868 0.000 1.050 15 Y CB 1.372 39.596 38.460 -0.393 0.000 1.280 15 Y HN 0.567 nan 8.280 nan 0.000 0.474 16 S N 2.372 117.660 115.700 -0.687 0.000 2.571 16 S HA 0.561 5.029 4.470 -0.003 0.000 0.284 16 S C -2.455 171.981 174.600 -0.274 0.000 1.128 16 S CA -0.472 57.396 58.200 -0.554 0.000 0.970 16 S CB 0.941 63.799 63.200 -0.571 0.000 1.039 16 S HN 0.816 nan 8.310 nan 0.000 0.485 17 Y N 4.742 124.831 120.300 -0.351 0.000 2.329 17 Y HA 0.677 5.225 4.550 -0.003 0.000 0.328 17 Y C -1.730 174.113 175.900 -0.095 0.000 0.992 17 Y CA -1.578 56.267 58.100 -0.425 0.000 1.151 17 Y CB 0.896 38.843 38.460 -0.855 0.000 1.150 17 Y HN 0.835 nan 8.280 nan 0.000 0.450 18 W N 8.618 129.734 121.300 -0.307 0.000 2.819 18 W HA 0.647 5.305 4.660 -0.003 0.000 0.337 18 W C -1.901 174.478 176.519 -0.234 0.000 1.077 18 W CA -0.650 56.502 57.345 -0.322 0.000 1.226 18 W CB 1.520 30.921 29.460 -0.099 0.000 1.419 18 W HN 0.571 nan 8.180 nan 0.000 0.502 19 N N 3.575 121.449 118.700 -1.377 0.000 2.287 19 N HA 0.108 4.847 4.740 -0.003 0.000 0.289 19 N C 0.129 174.868 175.510 -1.285 0.000 1.066 19 N CA -0.304 52.087 53.050 -1.099 0.000 0.841 19 N CB 1.764 39.898 38.487 -0.588 0.000 1.599 19 N HN 0.636 nan 8.380 nan 0.000 0.476 20 D N 2.021 121.790 120.400 -1.050 0.000 2.363 20 D HA 0.138 4.777 4.640 -0.003 0.000 0.226 20 D C 1.080 177.246 176.300 -0.224 0.000 1.020 20 D CA 1.065 54.772 54.000 -0.488 0.000 0.892 20 D CB -0.178 40.550 40.800 -0.120 0.000 0.900 20 D HN 0.835 nan 8.370 nan 0.000 0.531 21 G N -0.287 108.352 108.800 -0.268 0.000 2.211 21 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.201 21 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.201 21 G C 0.898 175.647 174.900 -0.251 0.000 0.997 21 G CA 0.079 45.042 45.100 -0.230 0.000 0.652 21 G HN 0.465 nan 8.290 nan 0.000 0.500 22 H N 1.211 120.183 119.070 -0.165 0.000 2.551 22 H HA 0.314 4.868 4.556 -0.003 0.000 0.266 22 H C 2.019 177.277 175.328 -0.117 0.000 0.977 22 H CA 1.532 57.498 56.048 -0.136 0.000 1.163 22 H CB 0.236 29.870 29.762 -0.212 0.000 1.381 22 H HN 1.309 nan 8.280 nan 0.000 0.581 23 G N -0.072 108.707 108.800 -0.035 0.000 2.645 23 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.246 23 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.246 23 G C 0.895 175.777 174.900 -0.031 0.000 1.322 23 G CA 0.172 45.250 45.100 -0.036 0.000 0.898 23 G HN 0.809 nan 8.290 nan 0.000 0.573 24 G N -3.160 105.627 108.800 -0.021 0.000 2.153 24 G HA2 0.130 4.088 3.960 -0.003 0.000 0.252 24 G HA3 0.130 4.088 3.960 -0.003 0.000 0.252 24 G C 0.281 175.167 174.900 -0.024 0.000 0.994 24 G CA 1.122 46.216 45.100 -0.010 0.000 0.698 24 G HN 1.975 nan 8.290 nan 0.000 0.521 25 V N 0.459 120.322 119.914 -0.085 0.000 2.531 25 V HA 0.667 4.786 4.120 -0.003 0.000 0.301 25 V C 0.041 176.050 176.094 -0.142 0.000 1.034 25 V CA -0.307 61.870 62.300 -0.205 0.000 0.865 25 V CB 2.098 33.649 31.823 -0.453 0.000 0.995 25 V HN 0.251 nan 8.190 nan 0.000 0.424 26 T N 4.929 119.403 114.554 -0.134 0.000 2.893 26 T HA 0.395 4.744 4.350 -0.003 0.000 0.324 26 T C -0.905 173.686 174.700 -0.182 0.000 1.082 26 T CA -0.181 61.848 62.100 -0.118 0.000 0.983 26 T CB 0.193 69.017 68.868 -0.073 0.000 1.005 26 T HN 0.537 nan 8.240 nan 0.000 0.475 27 Y N 2.952 122.985 120.300 -0.445 0.000 2.326 27 Y HA 0.523 5.071 4.550 -0.003 0.000 0.337 27 Y C -0.126 175.596 175.900 -0.297 0.000 1.023 27 Y CA -0.350 57.447 58.100 -0.506 0.000 1.143 27 Y CB 1.054 38.790 38.460 -1.206 0.000 1.183 27 Y HN 0.479 nan 8.280 nan 0.000 0.485 28 T N 6.250 120.352 114.554 -0.754 0.000 2.879 28 T HA 0.265 4.614 4.350 -0.003 0.000 0.290 28 T C -0.967 173.395 174.700 -0.565 0.000 0.993 28 T CA -1.011 60.807 62.100 -0.470 0.000 0.975 28 T CB 0.550 69.258 68.868 -0.266 0.000 0.981 28 T HN 0.515 nan 8.240 nan 0.000 0.439 29 N N 1.765 120.246 118.700 -0.365 0.000 2.514 29 N HA 0.498 5.237 4.740 -0.003 0.000 0.277 29 N C 0.450 175.873 175.510 -0.144 0.000 1.126 29 N CA 0.066 52.973 53.050 -0.238 0.000 0.978 29 N CB 1.615 39.964 38.487 -0.230 0.000 1.106 29 N HN 0.831 nan 8.380 nan 0.000 0.461 30 G N 1.323 110.067 108.800 -0.094 0.000 2.938 30 G HA2 0.535 4.494 3.960 -0.003 0.000 0.258 30 G HA3 0.535 4.494 3.960 -0.003 0.000 0.258 30 G C -2.686 172.201 174.900 -0.021 0.000 1.356 30 G CA -1.020 44.042 45.100 -0.063 0.000 1.052 30 G HN 0.305 nan 8.290 nan 0.000 0.550 31 P HA 0.286 nan 4.420 nan 0.000 0.272 31 P C 1.009 178.330 177.300 0.036 0.000 1.223 31 P CA 1.091 64.203 63.100 0.021 0.000 0.784 31 P CB 0.754 32.463 31.700 0.015 0.000 0.923 32 G N 2.138 110.993 108.800 0.091 0.000 2.611 32 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.301 32 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.301 32 G C 0.910 175.847 174.900 0.062 0.000 1.233 32 G CA 0.262 45.448 45.100 0.144 0.000 0.993 32 G HN 0.772 nan 8.290 nan 0.000 0.553 33 G N 0.172 108.835 108.800 -0.228 0.000 3.314 33 G HA2 0.397 4.356 3.960 -0.003 0.000 0.238 33 G HA3 0.397 4.356 3.960 -0.003 0.000 0.238 33 G C 0.622 175.381 174.900 -0.235 0.000 1.184 33 G CA 1.068 45.743 45.100 -0.708 0.000 0.806 33 G HN 0.646 nan 8.290 nan 0.000 0.536 34 Q N 0.658 120.400 119.800 -0.096 0.000 2.261 34 Q HA 0.478 4.816 4.340 -0.003 0.000 0.252 34 Q C -1.093 174.915 176.000 0.013 0.000 0.915 34 Q CA -0.541 55.222 55.803 -0.066 0.000 0.915 34 Q CB 1.094 29.780 28.738 -0.087 0.000 1.204 34 Q HN 0.258 nan 8.270 nan 0.000 0.421 35 F N -0.380 119.485 119.950 -0.142 0.000 2.626 35 F HA 0.712 5.237 4.527 -0.003 0.000 0.311 35 F C -1.162 174.503 175.800 -0.224 0.000 1.088 35 F CA -0.928 56.918 58.000 -0.257 0.000 0.949 35 F CB 1.398 40.236 39.000 -0.270 0.000 1.322 35 F HN 0.221 nan 8.300 nan 0.000 0.461 36 S N 1.013 116.555 115.700 -0.263 0.000 2.536 36 S HA 0.868 5.337 4.470 -0.003 0.000 0.298 36 S C -1.326 173.204 174.600 -0.117 0.000 1.083 36 S CA -0.713 57.363 58.200 -0.206 0.000 0.995 36 S CB 2.095 65.191 63.200 -0.173 0.000 1.058 36 S HN 0.626 nan 8.310 nan 0.000 0.488 37 V N 2.728 122.683 119.914 0.068 0.000 2.686 37 V HA 0.524 4.642 4.120 -0.003 0.000 0.306 37 V C -1.133 175.129 176.094 0.280 0.000 1.065 37 V CA -0.901 61.492 62.300 0.154 0.000 0.894 37 V CB 1.914 33.925 31.823 0.313 0.000 1.004 37 V HN 0.858 nan 8.190 nan 0.000 0.424 38 N N 3.638 122.442 118.700 0.173 0.000 2.346 38 N HA 0.777 5.515 4.740 -0.003 0.000 0.289 38 N C -1.308 174.320 175.510 0.197 0.000 1.027 38 N CA -0.608 52.530 53.050 0.148 0.000 0.864 38 N CB 1.847 40.336 38.487 0.004 0.000 1.370 38 N HN 0.839 nan 8.380 nan 0.000 0.481 39 W N 0.927 122.164 121.300 -0.105 0.000 3.032 39 W HA 0.786 5.444 4.660 -0.003 0.000 0.335 39 W C -1.150 175.332 176.519 -0.062 0.000 1.154 39 W CA -1.011 56.253 57.345 -0.134 0.000 1.204 39 W CB 1.352 30.685 29.460 -0.212 0.000 1.416 39 W HN 0.345 nan 8.180 nan 0.000 0.521 40 S N 3.063 118.804 115.700 0.069 0.000 2.677 40 S HA 0.289 4.757 4.470 -0.003 0.000 0.283 40 S C -0.431 174.196 174.600 0.044 0.000 1.159 40 S CA -0.592 57.600 58.200 -0.014 0.000 1.001 40 S CB 0.097 63.273 63.200 -0.040 0.000 1.032 40 S HN 0.713 nan 8.310 nan 0.000 0.487 41 N N 2.166 120.897 118.700 0.053 0.000 2.705 41 N HA -0.148 4.590 4.740 -0.003 0.000 0.255 41 N C 0.166 175.696 175.510 0.035 0.000 1.008 41 N CA 1.305 54.388 53.050 0.055 0.000 0.742 41 N CB -1.562 36.946 38.487 0.036 0.000 0.906 41 N HN 0.877 nan 8.380 nan 0.000 0.541 42 S N -1.544 114.204 115.700 0.079 0.000 2.626 42 S HA 0.614 5.082 4.470 -0.003 0.000 0.257 42 S C 1.241 175.546 174.600 -0.492 0.000 1.288 42 S CA 0.136 58.305 58.200 -0.051 0.000 0.980 42 S CB 1.571 64.874 63.200 0.171 0.000 0.975 42 S HN 0.395 nan 8.310 nan 0.000 0.577 43 G N 0.047 108.428 108.800 -0.698 0.000 3.022 43 G HA2 0.267 4.225 3.960 -0.003 0.000 0.157 43 G HA3 0.267 4.225 3.960 -0.003 0.000 0.157 43 G C -0.463 173.794 174.900 -1.071 0.000 1.468 43 G CA -0.847 43.232 45.100 -1.702 0.000 1.058 43 G HN 0.877 nan 8.290 nan 0.000 0.581 44 N N -0.344 117.968 118.700 -0.646 0.000 2.455 44 N HA 0.493 5.232 4.740 -0.003 0.000 0.280 44 N C -1.216 174.191 175.510 -0.172 0.000 1.055 44 N CA -0.471 52.486 53.050 -0.156 0.000 0.961 44 N CB 0.823 39.500 38.487 0.318 0.000 1.121 44 N HN 0.334 nan 8.380 nan 0.000 0.476 45 F N 1.057 120.910 119.950 -0.161 0.000 2.643 45 F HA 0.737 5.262 4.527 -0.003 0.000 0.314 45 F C -1.745 174.120 175.800 0.109 0.000 1.096 45 F CA -0.865 57.038 58.000 -0.163 0.000 0.953 45 F CB 1.044 39.926 39.000 -0.198 0.000 1.345 45 F HN 0.004 nan 8.300 nan 0.000 0.468 46 V N 1.171 121.289 119.914 0.341 0.000 2.668 46 V HA 0.844 4.962 4.120 -0.003 0.000 0.304 46 V C -0.374 175.878 176.094 0.264 0.000 1.071 46 V CA -0.327 62.070 62.300 0.162 0.000 0.894 46 V CB 1.533 33.429 31.823 0.122 0.000 1.008 46 V HN 1.299 nan 8.190 nan 0.000 0.425 47 G N 1.816 110.725 108.800 0.183 0.000 2.682 47 G HA2 0.873 4.832 3.960 -0.003 0.000 0.300 47 G HA3 0.873 4.832 3.960 -0.003 0.000 0.300 47 G C -0.455 174.324 174.900 -0.202 0.000 1.391 47 G CA 0.026 45.120 45.100 -0.011 0.000 0.990 47 G HN 1.274 nan 8.290 nan 0.000 0.501 48 G N -0.048 108.471 108.800 -0.468 0.000 2.341 48 G HA2 0.571 4.529 3.960 -0.003 0.000 0.299 48 G HA3 0.571 4.529 3.960 -0.003 0.000 0.299 48 G C -1.722 172.845 174.900 -0.555 0.000 1.274 48 G CA -0.794 43.634 45.100 -1.120 0.000 0.853 48 G HN 0.635 nan 8.290 nan 0.000 0.493 49 K N -0.968 119.207 120.400 -0.374 0.000 2.385 49 K HA 0.771 5.089 4.320 -0.003 0.000 0.248 49 K C 0.159 176.731 176.600 -0.046 0.000 0.955 49 K CA -0.075 56.157 56.287 -0.091 0.000 0.816 49 K CB 2.361 34.857 32.500 -0.007 0.000 1.250 49 K HN 1.229 nan 8.250 nan 0.000 0.434 50 G N 0.712 109.465 108.800 -0.078 0.000 2.600 50 G HA2 0.163 4.121 3.960 -0.003 0.000 0.072 50 G HA3 0.163 4.121 3.960 -0.003 0.000 0.072 50 G C -1.751 172.892 174.900 -0.427 0.000 1.051 50 G CA -0.618 44.220 45.100 -0.438 0.000 1.230 50 G HN 0.453 nan 8.290 nan 0.000 0.547 51 W N 0.231 121.767 121.300 0.395 0.000 2.950 51 W HA 0.730 5.389 4.660 -0.001 0.000 0.340 51 W C -0.873 175.690 176.519 0.072 0.000 1.139 51 W CA -0.492 57.017 57.345 0.273 0.000 1.188 51 W CB 2.119 31.703 29.460 0.206 0.000 1.426 51 W HN 0.525 nan 8.180 nan 0.000 0.531 52 Q N 3.221 123.127 119.800 0.177 0.000 2.337 52 Q HA 0.370 4.708 4.340 -0.003 0.000 0.260 52 Q C -2.400 173.631 176.000 0.051 0.000 0.982 52 Q CA -1.314 54.408 55.803 -0.134 0.000 0.734 52 Q CB 1.726 30.041 28.738 -0.704 0.000 1.272 52 Q HN 0.105 nan 8.270 nan 0.000 0.461 53 P HA 0.499 nan 4.420 nan 0.000 0.278 53 P C 0.011 177.389 177.300 0.130 0.000 1.266 53 P CA -0.389 62.733 63.100 0.037 0.000 0.807 53 P CB 1.031 32.733 31.700 0.003 0.000 1.094 54 G N -0.243 108.642 108.800 0.142 0.000 2.553 54 G HA2 0.551 4.509 3.960 -0.003 0.000 0.278 54 G HA3 0.551 4.509 3.960 -0.003 0.000 0.278 54 G C -0.363 174.570 174.900 0.055 0.000 1.349 54 G CA -0.112 45.080 45.100 0.152 0.000 1.037 54 G HN 0.831 nan 8.290 nan 0.000 0.508 55 T N -3.535 111.040 114.554 0.035 0.000 2.865 55 T HA 0.472 4.820 4.350 -0.003 0.000 0.294 55 T C 0.373 175.121 174.700 0.080 0.000 1.119 55 T CA -0.853 61.253 62.100 0.010 0.000 1.007 55 T CB 2.136 70.982 68.868 -0.037 0.000 1.225 55 T HN 0.322 nan 8.240 nan 0.000 0.515 56 K N 0.787 121.219 120.400 0.053 0.000 2.458 56 K HA 0.150 4.468 4.320 -0.003 0.000 0.194 56 K C 0.488 177.210 176.600 0.202 0.000 1.024 56 K CA 0.133 56.510 56.287 0.149 0.000 1.108 56 K CB -0.029 32.467 32.500 -0.006 0.000 0.846 56 K HN 0.650 nan 8.250 nan 0.000 0.518 57 N N 0.124 118.867 118.700 0.072 0.000 2.390 57 N HA -0.002 4.736 4.740 -0.003 0.000 0.259 57 N C -0.751 174.726 175.510 -0.054 0.000 1.395 57 N CA -0.395 52.651 53.050 -0.006 0.000 0.852 57 N CB 0.084 38.558 38.487 -0.021 0.000 1.371 57 N HN -0.127 nan 8.380 nan 0.000 0.491 58 K N 0.716 121.079 120.400 -0.062 0.000 2.326 58 K HA 0.288 4.607 4.320 -0.003 0.000 0.275 58 K C -0.722 175.810 176.600 -0.113 0.000 1.018 58 K CA -0.283 55.919 56.287 -0.142 0.000 0.962 58 K CB 0.894 33.249 32.500 -0.242 0.000 0.953 58 K HN -0.073 nan 8.250 nan 0.000 0.475 59 V N 6.508 126.367 119.914 -0.093 0.000 2.328 59 V HA 0.308 4.426 4.120 -0.003 0.000 0.278 59 V C -0.029 176.079 176.094 0.023 0.000 1.021 59 V CA -0.614 61.671 62.300 -0.026 0.000 0.838 59 V CB 0.835 32.656 31.823 -0.003 0.000 0.999 59 V HN 0.634 nan 8.190 nan 0.000 0.447 60 I N 5.481 126.114 120.570 0.104 0.000 2.354 60 I HA 0.439 4.607 4.170 -0.003 0.000 0.292 60 I C -0.189 176.130 176.117 0.337 0.000 0.989 60 I CA -0.404 61.048 61.300 0.252 0.000 1.188 60 I CB 1.431 39.617 38.000 0.310 0.000 1.342 60 I HN 0.557 nan 8.210 nan 0.000 0.457 61 N N 6.936 125.853 118.700 0.362 0.000 2.443 61 N HA 0.598 5.336 4.740 -0.003 0.000 0.295 61 N C -0.966 174.788 175.510 0.408 0.000 1.076 61 N CA -0.308 52.930 53.050 0.313 0.000 0.919 61 N CB 2.183 40.788 38.487 0.195 0.000 1.176 61 N HN 0.397 nan 8.380 nan 0.000 0.487 62 F N -1.351 118.681 119.950 0.137 0.000 2.613 62 F HA 0.781 5.306 4.527 -0.003 0.000 0.310 62 F C -0.419 175.425 175.800 0.074 0.000 1.085 62 F CA -1.168 56.897 58.000 0.108 0.000 0.945 62 F CB 1.325 40.400 39.000 0.126 0.000 1.298 62 F HN 0.443 nan 8.300 nan 0.000 0.455 63 S N 0.592 116.336 115.700 0.074 0.000 2.565 63 S HA 0.975 5.444 4.470 -0.003 0.000 0.269 63 S C -0.578 174.041 174.600 0.031 0.000 1.153 63 S CA -0.179 58.004 58.200 -0.029 0.000 0.835 63 S CB 1.268 64.438 63.200 -0.051 0.000 1.122 63 S HN 2.667 nan 8.310 nan 0.000 0.462 64 G N 0.925 109.739 108.800 0.023 0.000 2.236 64 G HA2 0.395 4.353 3.960 -0.003 0.000 0.231 64 G HA3 0.395 4.353 3.960 -0.003 0.000 0.231 64 G C -0.679 174.259 174.900 0.064 0.000 1.334 64 G CA 0.003 45.116 45.100 0.022 0.000 1.137 64 G HN 2.200 nan 8.290 nan 0.000 0.482 65 S N -1.129 114.615 115.700 0.074 0.000 2.526 65 S HA 0.740 5.208 4.470 -0.003 0.000 0.293 65 S C -1.349 173.379 174.600 0.214 0.000 1.092 65 S CA -0.532 57.736 58.200 0.112 0.000 0.980 65 S CB 2.428 65.659 63.200 0.053 0.000 1.048 65 S HN 1.954 nan 8.310 nan 0.000 0.483 66 Y N 1.801 122.156 120.300 0.093 0.000 2.317 66 Y HA 0.490 5.038 4.550 -0.002 0.000 0.325 66 Y C -1.548 174.425 175.900 0.122 0.000 1.066 66 Y CA -1.044 57.142 58.100 0.144 0.000 1.203 66 Y CB 1.164 39.737 38.460 0.188 0.000 1.127 66 Y HN 0.911 nan 8.280 nan 0.000 0.451 67 N N 8.095 126.641 118.700 -0.256 0.000 2.791 67 N HA 0.284 5.022 4.740 -0.003 0.000 0.265 67 N C -3.031 172.250 175.510 -0.382 0.000 1.580 67 N CA -1.384 51.499 53.050 -0.279 0.000 0.809 67 N CB 1.177 39.573 38.487 -0.152 0.000 1.178 67 N HN 0.311 nan 8.380 nan 0.000 0.499 68 P HA 0.109 nan 4.420 nan 0.000 0.274 68 P C -0.758 176.433 177.300 -0.180 0.000 1.231 68 P CA -0.229 62.713 63.100 -0.263 0.000 0.790 68 P CB 0.997 32.628 31.700 -0.115 0.000 0.951 69 N N 0.772 119.374 118.700 -0.164 0.000 2.841 69 N HA 0.458 5.196 4.740 -0.003 0.000 0.257 69 N C 0.040 175.564 175.510 0.024 0.000 1.396 69 N CA 0.091 53.090 53.050 -0.085 0.000 0.823 69 N CB 0.014 38.411 38.487 -0.149 0.000 1.162 69 N HN 0.789 nan 8.380 nan 0.000 0.503 70 G N 1.450 110.311 108.800 0.102 0.000 2.255 70 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.216 70 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.216 70 G C -1.157 173.888 174.900 0.240 0.000 1.307 70 G CA -0.977 44.223 45.100 0.166 0.000 1.162 70 G HN 0.480 nan 8.290 nan 0.000 0.494 71 N N 1.030 119.883 118.700 0.254 0.000 2.416 71 N HA 0.513 5.251 4.740 -0.003 0.000 0.265 71 N C -0.355 175.268 175.510 0.188 0.000 1.195 71 N CA 1.078 54.276 53.050 0.245 0.000 0.943 71 N CB 0.790 39.410 38.487 0.222 0.000 1.115 71 N HN 1.015 nan 8.380 nan 0.000 0.481 72 S N 3.156 118.958 115.700 0.170 0.000 2.547 72 S HA 0.572 5.041 4.470 -0.003 0.000 0.270 72 S C -1.965 172.789 174.600 0.257 0.000 1.150 72 S CA -0.614 57.662 58.200 0.126 0.000 0.850 72 S CB 0.315 63.811 63.200 0.492 0.000 1.118 72 S HN 0.335 nan 8.310 nan 0.000 0.461 73 Y N 1.533 122.038 120.300 0.341 0.000 2.536 73 Y HA 0.779 5.328 4.550 -0.003 0.000 0.347 73 Y C -0.530 175.450 175.900 0.134 0.000 1.000 73 Y CA -1.372 56.908 58.100 0.301 0.000 1.051 73 Y CB 1.389 39.995 38.460 0.244 0.000 1.259 73 Y HN 0.578 nan 8.280 nan 0.000 0.468 74 L N 1.978 123.240 121.223 0.065 0.000 2.343 74 L HA 0.828 5.166 4.340 -0.003 0.000 0.278 74 L C -0.969 175.881 176.870 -0.034 0.000 0.996 74 L CA -0.063 54.638 54.840 -0.232 0.000 0.831 74 L CB 1.110 42.663 42.059 -0.843 0.000 1.232 74 L HN 0.640 nan 8.230 nan 0.000 0.413 75 S N 2.761 118.484 115.700 0.038 0.000 2.556 75 S HA 0.615 5.083 4.470 -0.003 0.000 0.271 75 S C -1.023 173.626 174.600 0.081 0.000 1.135 75 S CA -0.737 57.532 58.200 0.115 0.000 0.858 75 S CB 1.994 65.390 63.200 0.327 0.000 1.114 75 S HN 0.324 nan 8.310 nan 0.000 0.468 76 V N 2.957 122.924 119.914 0.088 0.000 2.555 76 V HA 0.350 4.469 4.120 -0.003 0.000 0.286 76 V C -0.879 175.334 176.094 0.198 0.000 1.044 76 V CA 0.132 62.533 62.300 0.169 0.000 1.026 76 V CB 0.100 32.020 31.823 0.162 0.000 0.981 76 V HN 0.799 nan 8.190 nan 0.000 0.480 77 Y N 3.867 124.137 120.300 -0.049 0.000 2.433 77 Y HA 0.765 5.314 4.550 -0.002 0.000 0.337 77 Y C -0.030 175.596 175.900 -0.456 0.000 1.026 77 Y CA -0.078 57.790 58.100 -0.386 0.000 1.037 77 Y CB 1.882 40.146 38.460 -0.327 0.000 1.245 77 Y HN 0.798 nan 8.280 nan 0.000 0.443 78 G N 2.564 110.264 108.800 -1.833 0.000 2.490 78 G HA2 0.460 4.418 3.960 -0.003 0.000 0.308 78 G HA3 0.460 4.418 3.960 -0.003 0.000 0.308 78 G C -2.456 171.427 174.900 -1.696 0.000 1.286 78 G CA -0.856 43.336 45.100 -1.514 0.000 0.825 78 G HN 0.556 nan 8.290 nan 0.000 0.479 79 W N -0.220 120.498 121.300 -0.971 0.000 3.062 79 W HA 0.706 5.364 4.660 -0.004 0.000 0.336 79 W C 0.281 176.631 176.519 -0.281 0.000 1.224 79 W CA -0.277 56.686 57.345 -0.637 0.000 1.159 79 W CB 2.272 31.275 29.460 -0.761 0.000 1.454 79 W HN 0.846 nan 8.180 nan 0.000 0.569 80 S N 0.591 116.317 115.700 0.044 0.000 2.671 80 S HA 0.870 5.338 4.470 -0.003 0.000 0.299 80 S C -0.895 173.687 174.600 -0.030 0.000 1.116 80 S CA -1.216 56.975 58.200 -0.015 0.000 0.912 80 S CB 2.266 65.440 63.200 -0.043 0.000 1.130 80 S HN 0.489 nan 8.310 nan 0.000 0.501 81 R N 0.407 120.874 120.500 -0.055 0.000 2.740 81 R HA 0.541 4.879 4.340 -0.003 0.000 0.282 81 R C -0.994 175.283 176.300 -0.039 0.000 0.969 81 R CA -0.899 55.164 56.100 -0.061 0.000 0.918 81 R CB 0.774 31.022 30.300 -0.086 0.000 1.175 81 R HN 0.760 nan 8.270 nan 0.000 0.464 82 N N 1.484 120.168 118.700 -0.027 0.000 2.681 82 N HA -0.104 4.635 4.740 -0.003 0.000 0.259 82 N C -2.536 172.974 175.510 -0.000 0.000 1.066 82 N CA 0.501 53.545 53.050 -0.011 0.000 0.717 82 N CB -0.866 37.610 38.487 -0.019 0.000 0.885 82 N HN 0.491 nan 8.380 nan 0.000 0.547 83 P HA 0.233 nan 4.420 nan 0.000 0.279 83 P C -0.109 177.194 177.300 0.006 0.000 1.252 83 P CA -0.806 62.312 63.100 0.029 0.000 0.811 83 P CB 1.001 32.746 31.700 0.073 0.000 1.035 84 L N 2.813 124.045 121.223 0.014 0.000 2.325 84 L HA 0.338 4.676 4.340 -0.003 0.000 0.284 84 L C -0.723 176.152 176.870 0.008 0.000 1.089 84 L CA 0.258 55.099 54.840 0.002 0.000 0.836 84 L CB -0.757 41.296 42.059 -0.010 0.000 1.184 84 L HN 0.157 nan 8.230 nan 0.000 0.444 85 I N 4.579 125.108 120.570 -0.068 0.000 2.619 85 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 85 I C -0.435 175.399 176.117 -0.472 0.000 1.100 85 I CA -0.481 60.659 61.300 -0.267 0.000 1.043 85 I CB 2.021 39.739 38.000 -0.470 0.000 1.239 85 I HN 0.604 nan 8.210 nan 0.000 0.420 86 E N 5.958 125.696 120.200 -0.770 0.000 2.151 86 E HA 0.515 4.863 4.350 -0.003 0.000 0.275 86 E C -1.781 174.291 176.600 -0.880 0.000 0.936 86 E CA -0.439 55.096 56.400 -1.442 0.000 0.777 86 E CB 1.557 30.337 29.700 -1.532 0.000 1.108 86 E HN 0.466 nan 8.360 nan 0.000 0.401 87 Y N 2.027 121.819 120.300 -0.847 0.000 2.576 87 Y HA 0.648 5.197 4.550 -0.002 0.000 0.346 87 Y C -1.851 173.837 175.900 -0.354 0.000 1.018 87 Y CA -1.195 56.622 58.100 -0.473 0.000 1.050 87 Y CB 1.038 39.431 38.460 -0.112 0.000 1.280 87 Y HN 0.327 nan 8.280 nan 0.000 0.474 88 Y N 2.074 122.351 120.300 -0.038 0.000 2.470 88 Y HA 0.607 5.156 4.550 -0.003 0.000 0.341 88 Y C -1.012 175.096 175.900 0.347 0.000 1.021 88 Y CA -1.307 56.823 58.100 0.051 0.000 1.025 88 Y CB 2.303 40.596 38.460 -0.278 0.000 1.266 88 Y HN 0.618 nan 8.280 nan 0.000 0.448 89 I N 4.214 125.041 120.570 0.428 0.000 2.428 89 I HA 0.313 4.481 4.170 -0.003 0.000 0.279 89 I C -0.936 175.350 176.117 0.281 0.000 1.040 89 I CA -0.751 60.687 61.300 0.230 0.000 1.171 89 I CB 0.943 38.823 38.000 -0.201 0.000 1.312 89 I HN 0.254 nan 8.210 nan 0.000 0.470 90 V N 6.701 126.845 119.914 0.385 0.000 2.389 90 V HA 0.148 4.266 4.120 -0.003 0.000 0.264 90 V C 1.082 177.348 176.094 0.286 0.000 1.049 90 V CA -0.191 62.298 62.300 0.315 0.000 0.932 90 V CB 0.883 32.869 31.823 0.271 0.000 1.011 90 V HN 0.657 nan 8.190 nan 0.000 0.475 91 E N 2.859 123.160 120.200 0.168 0.000 2.250 91 E HA 0.110 4.459 4.350 -0.003 0.000 0.192 91 E C 0.509 177.158 176.600 0.082 0.000 0.986 91 E CA 0.438 56.929 56.400 0.152 0.000 0.849 91 E CB 0.331 30.066 29.700 0.058 0.000 0.797 91 E HN 0.653 nan 8.360 nan 0.000 0.482 92 N N -0.746 117.960 118.700 0.010 0.000 2.591 92 N HA 0.320 5.058 4.740 -0.003 0.000 0.263 92 N C -1.662 173.907 175.510 0.097 0.000 1.308 92 N CA -0.569 52.411 53.050 -0.117 0.000 0.837 92 N CB 1.595 40.128 38.487 0.076 0.000 1.548 92 N HN -0.105 nan 8.380 nan 0.000 0.493 93 F N -1.712 118.231 119.950 -0.011 0.000 2.713 93 F HA 0.752 5.277 4.527 -0.003 0.000 0.311 93 F C 0.566 176.548 175.800 0.304 0.000 1.141 93 F CA -0.824 57.342 58.000 0.277 0.000 0.939 93 F CB 0.470 39.618 39.000 0.247 0.000 1.325 93 F HN 0.398 nan 8.300 nan 0.000 0.453 94 G N 0.107 109.250 108.800 0.571 0.000 3.152 94 G HA2 0.332 4.290 3.960 -0.003 0.000 0.157 94 G HA3 0.332 4.290 3.960 -0.003 0.000 0.157 94 G C 0.716 175.876 174.900 0.433 0.000 1.786 94 G CA 0.306 45.630 45.100 0.375 0.000 1.055 94 G HN 1.074 nan 8.290 nan 0.000 0.528 95 T N -3.270 111.501 114.554 0.362 0.000 3.100 95 T HA 0.146 4.495 4.350 -0.003 0.000 0.253 95 T C 0.107 175.036 174.700 0.382 0.000 1.118 95 T CA 0.414 62.707 62.100 0.322 0.000 1.058 95 T CB -0.139 68.865 68.868 0.226 0.000 0.953 95 T HN 0.243 nan 8.240 nan 0.000 0.515 96 Y N 2.518 122.982 120.300 0.275 0.000 2.338 96 Y HA 0.503 5.052 4.550 -0.003 0.000 0.328 96 Y C -0.515 175.350 175.900 -0.058 0.000 0.965 96 Y CA -2.335 55.835 58.100 0.116 0.000 1.208 96 Y CB 0.811 39.313 38.460 0.069 0.000 1.132 96 Y HN -0.039 nan 8.280 nan 0.000 0.469 97 N N 8.267 126.547 118.700 -0.700 0.000 2.452 97 N HA 0.095 4.833 4.740 -0.003 0.000 0.266 97 N C -1.885 172.798 175.510 -1.378 0.000 1.175 97 N CA -1.598 50.736 53.050 -1.193 0.000 0.945 97 N CB 1.523 39.579 38.487 -0.718 0.000 1.063 97 N HN 0.456 nan 8.380 nan 0.000 0.472 98 P HA -0.090 nan 4.420 nan 0.000 0.225 98 P C 0.724 177.166 177.300 -1.430 0.000 1.148 98 P CA 0.896 63.226 63.100 -1.283 0.000 0.779 98 P CB 0.087 30.682 31.700 -1.842 0.000 0.780 99 S N -2.155 112.719 115.700 -1.377 0.000 2.650 99 S HA 0.038 4.506 4.470 -0.003 0.000 0.219 99 S C 0.728 174.778 174.600 -0.917 0.000 0.960 99 S CA -0.221 57.139 58.200 -1.400 0.000 0.925 99 S CB -1.496 60.451 63.200 -2.089 0.000 0.775 99 S HN -0.012 nan 8.310 nan 0.000 0.525 100 T N 2.748 116.823 114.554 -0.797 0.000 2.831 100 T HA 0.435 4.784 4.350 -0.003 0.000 0.291 100 T C 1.447 175.971 174.700 -0.293 0.000 0.981 100 T CA 0.875 62.685 62.100 -0.483 0.000 1.174 100 T CB 0.141 68.721 68.868 -0.479 0.000 0.929 100 T HN 0.879 nan 8.240 nan 0.000 0.532 101 G N 2.483 111.164 108.800 -0.198 0.000 2.253 101 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.251 101 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.251 101 G C 0.364 175.198 174.900 -0.110 0.000 0.998 101 G CA -0.014 45.016 45.100 -0.116 0.000 0.621 101 G HN 1.166 nan 8.290 nan 0.000 0.524 102 A N 0.161 122.865 122.820 -0.193 0.000 2.351 102 A HA 0.668 4.986 4.320 -0.003 0.000 0.257 102 A C 0.645 178.263 177.584 0.056 0.000 1.087 102 A CA 1.090 53.062 52.037 -0.110 0.000 0.798 102 A CB 0.393 19.221 19.000 -0.287 0.000 1.033 102 A HN 0.755 nan 8.150 nan 0.000 0.488 103 T N 2.259 116.882 114.554 0.116 0.000 2.743 103 T HA 0.286 4.634 4.350 -0.003 0.000 0.293 103 T C 0.255 175.062 174.700 0.178 0.000 0.945 103 T CA -0.259 61.916 62.100 0.125 0.000 1.030 103 T CB 0.471 69.371 68.868 0.053 0.000 0.912 103 T HN 0.633 nan 8.240 nan 0.000 0.483 104 K N 3.192 123.653 120.400 0.102 0.000 2.326 104 K HA 0.242 4.560 4.320 -0.003 0.000 0.275 104 K C 0.339 176.842 176.600 -0.161 0.000 1.018 104 K CA -0.221 55.934 56.287 -0.220 0.000 0.962 104 K CB 0.343 32.714 32.500 -0.216 0.000 0.953 104 K HN 0.557 nan 8.250 nan 0.000 0.475 105 L N 2.261 123.347 121.223 -0.228 0.000 2.642 105 L HA 0.340 4.679 4.340 -0.003 0.000 0.233 105 L C 0.902 177.702 176.870 -0.117 0.000 1.077 105 L CA 0.148 54.908 54.840 -0.134 0.000 0.879 105 L CB 0.919 42.906 42.059 -0.119 0.000 1.151 105 L HN 0.960 nan 8.230 nan 0.000 0.495 106 G N -0.290 108.419 108.800 -0.153 0.000 2.325 106 G HA2 0.304 4.263 3.960 -0.003 0.000 0.295 106 G HA3 0.304 4.263 3.960 -0.003 0.000 0.295 106 G C -1.856 173.005 174.900 -0.065 0.000 1.274 106 G CA -0.657 44.392 45.100 -0.085 0.000 0.857 106 G HN -0.048 nan 8.290 nan 0.000 0.499 107 E N -1.511 118.686 120.200 -0.005 0.000 2.317 107 E HA 0.628 4.976 4.350 -0.003 0.000 0.270 107 E C -1.469 175.162 176.600 0.052 0.000 0.885 107 E CA -0.977 55.450 56.400 0.044 0.000 0.760 107 E CB 3.329 33.052 29.700 0.038 0.000 1.227 107 E HN 0.609 nan 8.360 nan 0.000 0.434 108 V N 1.387 121.356 119.914 0.091 0.000 2.841 108 V HA 0.454 4.572 4.120 -0.003 0.000 0.310 108 V C -1.248 174.890 176.094 0.074 0.000 1.090 108 V CA -0.266 62.036 62.300 0.002 0.000 0.930 108 V CB 2.354 34.087 31.823 -0.149 0.000 1.014 108 V HN 0.751 nan 8.190 nan 0.000 0.425 109 T N 4.810 119.373 114.554 0.015 0.000 2.767 109 T HA 0.655 5.004 4.350 -0.003 0.000 0.284 109 T C -0.509 174.186 174.700 -0.008 0.000 0.973 109 T CA -0.150 61.991 62.100 0.069 0.000 0.996 109 T CB 1.124 70.017 68.868 0.041 0.000 0.927 109 T HN 0.810 nan 8.240 nan 0.000 0.456 110 S N 2.247 118.007 115.700 0.101 0.000 2.535 110 S HA 0.364 4.832 4.470 -0.003 0.000 0.272 110 S C -1.118 173.602 174.600 0.199 0.000 1.149 110 S CA -0.701 57.514 58.200 0.027 0.000 0.888 110 S CB 0.862 63.911 63.200 -0.252 0.000 1.110 110 S HN 0.802 nan 8.310 nan 0.000 0.463 111 D N 2.503 122.975 120.400 0.120 0.000 2.701 111 D HA -0.184 4.455 4.640 -0.003 0.000 0.235 111 D C 0.907 177.308 176.300 0.167 0.000 1.155 111 D CA 1.926 56.016 54.000 0.150 0.000 0.649 111 D CB -1.462 39.461 40.800 0.204 0.000 1.050 111 D HN 1.504 nan 8.370 nan 0.000 0.425 112 G N -1.355 107.523 108.800 0.130 0.000 2.175 112 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.244 112 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.244 112 G C 0.206 175.166 174.900 0.101 0.000 0.982 112 G CA 0.668 45.829 45.100 0.101 0.000 0.641 112 G HN 0.879 nan 8.290 nan 0.000 0.527 113 S N -1.557 114.231 115.700 0.148 0.000 2.588 113 S HA 0.699 5.168 4.470 -0.003 0.000 0.275 113 S C 0.046 174.742 174.600 0.159 0.000 1.130 113 S CA 0.009 58.258 58.200 0.083 0.000 0.855 113 S CB 2.004 65.166 63.200 -0.062 0.000 1.116 113 S HN 0.940 nan 8.310 nan 0.000 0.472 114 V N 3.508 123.480 119.914 0.096 0.000 2.686 114 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 114 V C -1.005 175.161 176.094 0.120 0.000 1.055 114 V CA 0.118 62.509 62.300 0.153 0.000 1.050 114 V CB 0.269 32.147 31.823 0.092 0.000 0.984 114 V HN 0.796 nan 8.190 nan 0.000 0.482 115 Y N 1.276 121.661 120.300 0.142 0.000 2.468 115 Y HA 0.468 5.017 4.550 -0.002 0.000 0.342 115 Y C 0.216 176.213 175.900 0.162 0.000 1.021 115 Y CA -1.169 57.057 58.100 0.210 0.000 1.079 115 Y CB 1.480 40.121 38.460 0.302 0.000 1.226 115 Y HN 0.571 nan 8.280 nan 0.000 0.460 116 D N 2.919 123.516 120.400 0.329 0.000 2.168 116 D HA 0.442 5.080 4.640 -0.003 0.000 0.246 116 D C -0.611 175.748 176.300 0.098 0.000 1.050 116 D CA -0.138 53.936 54.000 0.124 0.000 0.857 116 D CB 2.190 43.063 40.800 0.122 0.000 1.169 116 D HN 0.376 nan 8.370 nan 0.000 0.453 117 I N 2.088 122.551 120.570 -0.178 0.000 2.412 117 I HA 0.317 4.485 4.170 -0.003 0.000 0.296 117 I C -0.867 174.985 176.117 -0.443 0.000 0.987 117 I CA -0.642 60.630 61.300 -0.046 0.000 1.180 117 I CB 0.825 38.881 38.000 0.094 0.000 1.340 117 I HN 0.222 nan 8.210 nan 0.000 0.455 118 Y N 3.877 124.244 120.300 0.112 0.000 2.588 118 Y HA 0.590 5.138 4.550 -0.003 0.000 0.343 118 Y C -0.373 175.600 175.900 0.122 0.000 1.065 118 Y CA -1.012 57.129 58.100 0.068 0.000 1.038 118 Y CB 1.686 40.143 38.460 -0.005 0.000 1.297 118 Y HN 0.407 nan 8.280 nan 0.000 0.467 119 R N 1.226 121.878 120.500 0.253 0.000 2.534 119 R HA 0.720 5.059 4.340 -0.003 0.000 0.301 119 R C -1.040 175.423 176.300 0.271 0.000 0.961 119 R CA -0.379 55.862 56.100 0.234 0.000 0.871 119 R CB 1.374 31.689 30.300 0.024 0.000 1.170 119 R HN 0.945 nan 8.270 nan 0.000 0.446 120 T N 0.098 114.875 114.554 0.372 0.000 2.910 120 T HA 0.371 4.719 4.350 -0.003 0.000 0.287 120 T C -0.682 174.202 174.700 0.307 0.000 1.050 120 T CA -0.841 61.434 62.100 0.292 0.000 1.011 120 T CB 1.953 70.997 68.868 0.293 0.000 1.195 120 T HN 0.553 nan 8.240 nan 0.000 0.540 121 Q N 0.165 120.062 119.800 0.161 0.000 2.337 121 Q HA 0.438 4.777 4.340 -0.003 0.000 0.270 121 Q C -1.154 174.738 176.000 -0.179 0.000 1.043 121 Q CA -0.937 54.855 55.803 -0.017 0.000 0.794 121 Q CB 1.337 30.063 28.738 -0.021 0.000 1.281 121 Q HN 0.489 nan 8.270 nan 0.000 0.446 122 R N 2.247 122.474 120.500 -0.455 0.000 2.294 122 R HA 0.450 4.788 4.340 -0.003 0.000 0.319 122 R C -1.055 174.948 176.300 -0.495 0.000 0.984 122 R CA -0.554 55.224 56.100 -0.535 0.000 0.861 122 R CB 1.572 31.314 30.300 -0.931 0.000 1.104 122 R HN 0.380 nan 8.270 nan 0.000 0.451 123 V N 3.934 123.697 119.914 -0.251 0.000 2.357 123 V HA 0.194 4.312 4.120 -0.003 0.000 0.284 123 V C 0.974 177.021 176.094 -0.078 0.000 1.018 123 V CA -0.838 61.369 62.300 -0.155 0.000 0.841 123 V CB 1.068 32.833 31.823 -0.098 0.000 0.991 123 V HN 0.904 nan 8.190 nan 0.000 0.437 124 N N 3.764 122.440 118.700 -0.040 0.000 2.714 124 N HA -0.159 4.580 4.740 -0.003 0.000 0.253 124 N C -0.189 175.350 175.510 0.048 0.000 1.024 124 N CA 0.386 53.446 53.050 0.017 0.000 0.726 124 N CB 0.054 38.546 38.487 0.010 0.000 0.908 124 N HN 0.737 nan 8.380 nan 0.000 0.542 125 Q N -0.332 119.525 119.800 0.095 0.000 2.359 125 Q HA 0.567 4.905 4.340 -0.003 0.000 0.275 125 Q C -2.362 173.766 176.000 0.212 0.000 1.082 125 Q CA -1.504 54.385 55.803 0.144 0.000 0.849 125 Q CB 1.055 29.871 28.738 0.130 0.000 1.377 125 Q HN 0.186 nan 8.270 nan 0.000 0.452 126 P HA 0.061 nan 4.420 nan 0.000 0.269 126 P C -0.680 176.652 177.300 0.054 0.000 1.209 126 P CA 0.315 63.439 63.100 0.041 0.000 0.776 126 P CB 0.741 32.404 31.700 -0.061 0.000 0.876 127 S N 0.919 116.519 115.700 -0.167 0.000 2.643 127 S HA 0.320 4.788 4.470 -0.003 0.000 0.270 127 S C 1.002 175.166 174.600 -0.726 0.000 1.166 127 S CA -0.760 57.122 58.200 -0.529 0.000 0.815 127 S CB 0.127 62.961 63.200 -0.611 0.000 1.139 127 S HN 0.376 nan 8.310 nan 0.000 0.472 128 I N -0.384 119.411 120.570 -1.291 0.000 2.530 128 I HA 0.031 4.199 4.170 -0.003 0.000 0.257 128 I C 1.518 177.317 176.117 -0.531 0.000 1.179 128 I CA 1.552 62.295 61.300 -0.929 0.000 1.440 128 I CB -0.707 36.592 38.000 -1.168 0.000 1.087 128 I HN 0.689 nan 8.210 nan 0.000 0.440 129 I N -1.191 119.104 120.570 -0.458 0.000 3.927 129 I HA 0.706 4.875 4.170 -0.003 0.000 0.332 129 I C 0.676 176.679 176.117 -0.189 0.000 1.485 129 I CA -0.099 61.039 61.300 -0.270 0.000 1.131 129 I CB -0.193 37.676 38.000 -0.218 0.000 1.092 129 I HN 0.291 nan 8.210 nan 0.000 0.410 130 G N 1.246 109.927 108.800 -0.198 0.000 2.631 130 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.504 130 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.504 130 G C -0.295 174.566 174.900 -0.065 0.000 1.306 130 G CA -0.453 44.579 45.100 -0.112 0.000 0.897 130 G HN 0.267 nan 8.290 nan 0.000 0.520 131 T N 0.878 115.421 114.554 -0.017 0.000 2.905 131 T HA 0.539 4.888 4.350 -0.003 0.000 0.299 131 T C 0.742 175.474 174.700 0.053 0.000 1.024 131 T CA 1.619 63.738 62.100 0.032 0.000 1.151 131 T CB 0.508 69.392 68.868 0.027 0.000 0.987 131 T HN 2.108 nan 8.240 nan 0.000 0.535 132 A N 3.012 125.912 122.820 0.132 0.000 2.612 132 A HA 0.685 5.003 4.320 -0.003 0.000 0.293 132 A C -0.305 177.418 177.584 0.231 0.000 1.075 132 A CA -0.937 51.212 52.037 0.186 0.000 0.680 132 A CB 1.523 20.644 19.000 0.202 0.000 1.279 132 A HN 0.597 nan 8.150 nan 0.000 0.411 133 T N 1.874 116.504 114.554 0.128 0.000 2.771 133 T HA 0.701 5.050 4.350 -0.003 0.000 0.281 133 T C -0.908 173.798 174.700 0.011 0.000 0.982 133 T CA 0.169 62.236 62.100 -0.055 0.000 0.978 133 T CB -0.212 68.593 68.868 -0.104 0.000 0.930 133 T HN 1.027 nan 8.240 nan 0.000 0.447 134 F N 0.502 120.340 119.950 -0.187 0.000 2.693 134 F HA 0.678 5.204 4.527 -0.003 0.000 0.309 134 F C -1.667 173.940 175.800 -0.321 0.000 1.129 134 F CA -1.914 55.944 58.000 -0.235 0.000 0.948 134 F CB 0.657 39.615 39.000 -0.069 0.000 1.315 134 F HN 0.301 nan 8.300 nan 0.000 0.447 135 Y N 1.342 121.673 120.300 0.052 0.000 2.301 135 Y HA 0.481 5.029 4.550 -0.003 0.000 0.328 135 Y C 0.115 175.957 175.900 -0.097 0.000 1.242 135 Y CA -0.457 57.629 58.100 -0.025 0.000 1.323 135 Y CB 0.887 39.378 38.460 0.052 0.000 1.266 135 Y HN 0.546 nan 8.280 nan 0.000 0.527 136 Q N 1.710 121.565 119.800 0.092 0.000 2.312 136 Q HA 0.423 4.761 4.340 -0.003 0.000 0.263 136 Q C -1.662 174.285 176.000 -0.088 0.000 0.995 136 Q CA -0.925 54.795 55.803 -0.139 0.000 0.853 136 Q CB 1.820 30.508 28.738 -0.084 0.000 1.300 136 Q HN 0.470 nan 8.270 nan 0.000 0.448 137 Y N 0.539 120.555 120.300 -0.473 0.000 2.377 137 Y HA 0.461 5.009 4.550 -0.003 0.000 0.339 137 Y C -0.882 174.568 175.900 -0.750 0.000 1.011 137 Y CA -1.719 55.969 58.100 -0.686 0.000 1.093 137 Y CB 0.925 38.644 38.460 -1.235 0.000 1.201 137 Y HN 0.558 nan 8.280 nan 0.000 0.455 138 W N 0.520 121.755 121.300 -0.107 0.000 2.785 138 W HA 0.686 5.345 4.660 -0.002 0.000 0.333 138 W C -0.585 176.168 176.519 0.388 0.000 1.062 138 W CA -0.641 56.802 57.345 0.163 0.000 1.233 138 W CB 2.026 31.548 29.460 0.102 0.000 1.413 138 W HN 0.221 nan 8.180 nan 0.000 0.489 139 S N 1.746 117.939 115.700 0.821 0.000 2.552 139 S HA 0.600 5.068 4.470 -0.003 0.000 0.314 139 S C -0.976 174.062 174.600 0.730 0.000 1.099 139 S CA -0.664 58.009 58.200 0.789 0.000 1.070 139 S CB 1.063 64.671 63.200 0.680 0.000 0.998 139 S HN 0.214 nan 8.310 nan 0.000 0.474 140 V N 4.694 125.005 119.914 0.663 0.000 2.347 140 V HA 0.426 4.545 4.120 -0.003 0.000 0.280 140 V C 0.481 176.765 176.094 0.318 0.000 1.021 140 V CA -0.808 61.768 62.300 0.460 0.000 0.847 140 V CB 1.085 33.083 31.823 0.291 0.000 0.990 140 V HN 0.735 nan 8.190 nan 0.000 0.444 141 R N 3.728 124.271 120.500 0.073 0.000 2.442 141 R HA 0.245 4.584 4.340 -0.003 0.000 0.291 141 R C 1.217 177.490 176.300 -0.045 0.000 1.069 141 R CA -0.190 55.581 56.100 -0.549 0.000 1.022 141 R CB 0.567 30.527 30.300 -0.566 0.000 0.976 141 R HN 0.657 nan 8.270 nan 0.000 0.443 142 R N 2.056 122.503 120.500 -0.088 0.000 2.066 142 R HA -0.049 4.289 4.340 -0.003 0.000 0.232 142 R C 0.086 176.412 176.300 0.044 0.000 1.131 142 R CA 1.077 57.206 56.100 0.049 0.000 0.955 142 R CB -0.066 30.247 30.300 0.021 0.000 0.851 142 R HN 0.538 nan 8.270 nan 0.000 0.432 143 N N 1.788 120.488 118.700 -0.000 0.000 2.663 143 N HA 0.040 4.779 4.740 -0.003 0.000 0.250 143 N C -0.981 174.596 175.510 0.111 0.000 1.129 143 N CA 0.218 53.278 53.050 0.017 0.000 0.995 143 N CB 0.016 38.510 38.487 0.011 0.000 1.324 143 N HN 0.263 nan 8.380 nan 0.000 0.512 144 H N 1.894 120.944 119.070 -0.034 0.000 2.928 144 H HA 0.111 4.666 4.556 -0.003 0.000 0.338 144 H C 0.747 176.110 175.328 0.059 0.000 1.047 144 H CA 0.017 56.060 56.048 -0.008 0.000 1.435 144 H CB 0.906 30.622 29.762 -0.077 0.000 1.428 144 H HN 0.477 nan 8.280 nan 0.000 0.590 145 R N 0.688 121.332 120.500 0.241 0.000 2.739 145 R HA 0.364 4.703 4.340 -0.003 0.000 0.271 145 R C -0.941 175.543 176.300 0.307 0.000 1.010 145 R CA -0.918 55.319 56.100 0.229 0.000 0.897 145 R CB 1.198 31.614 30.300 0.192 0.000 1.236 145 R HN 0.373 nan 8.270 nan 0.000 0.466 146 S N -0.051 115.809 115.700 0.267 0.000 2.603 146 S HA 0.138 4.606 4.470 -0.003 0.000 0.232 146 S C -0.254 174.484 174.600 0.229 0.000 1.016 146 S CA 0.056 58.464 58.200 0.347 0.000 0.976 146 S CB 0.482 63.864 63.200 0.304 0.000 0.921 146 S HN 0.700 nan 8.310 nan 0.000 0.516 147 S N 0.100 115.743 115.700 -0.096 0.000 2.564 147 S HA 0.930 5.398 4.470 -0.003 0.000 0.274 147 S C -0.299 173.843 174.600 -0.763 0.000 1.124 147 S CA -0.267 57.591 58.200 -0.569 0.000 0.869 147 S CB 2.010 65.067 63.200 -0.239 0.000 1.105 147 S HN 0.556 nan 8.310 nan 0.000 0.472 148 G N 0.410 108.578 108.800 -1.054 0.000 2.352 148 G HA2 0.438 4.396 3.960 -0.003 0.000 0.283 148 G HA3 0.438 4.396 3.960 -0.003 0.000 0.283 148 G C -1.345 173.377 174.900 -0.297 0.000 1.308 148 G CA -0.089 44.711 45.100 -0.500 0.000 0.892 148 G HN 1.427 nan 8.290 nan 0.000 0.504 149 S N -1.376 114.343 115.700 0.032 0.000 2.521 149 S HA 0.695 5.163 4.470 -0.003 0.000 0.295 149 S C -0.831 173.907 174.600 0.229 0.000 1.098 149 S CA -0.493 57.796 58.200 0.148 0.000 0.999 149 S CB 1.642 64.891 63.200 0.082 0.000 1.034 149 S HN 1.229 nan 8.310 nan 0.000 0.483 150 V N 5.835 125.898 119.914 0.248 0.000 2.378 150 V HA 0.427 4.545 4.120 -0.003 0.000 0.288 150 V C -0.128 176.003 176.094 0.063 0.000 1.016 150 V CA -0.928 61.479 62.300 0.179 0.000 0.840 150 V CB 1.528 33.452 31.823 0.168 0.000 0.994 150 V HN 0.863 nan 8.190 nan 0.000 0.431 151 N N 3.616 122.324 118.700 0.012 0.000 2.663 151 N HA 0.042 4.781 4.740 -0.003 0.000 0.250 151 N C 1.484 176.886 175.510 -0.179 0.000 1.129 151 N CA 0.261 53.265 53.050 -0.077 0.000 0.995 151 N CB 1.547 39.983 38.487 -0.085 0.000 1.324 151 N HN 0.884 nan 8.380 nan 0.000 0.512 152 T N -0.987 113.410 114.554 -0.262 0.000 2.803 152 T HA -0.200 4.148 4.350 -0.003 0.000 0.269 152 T C 1.956 176.109 174.700 -0.912 0.000 1.052 152 T CA 1.138 62.864 62.100 -0.623 0.000 1.136 152 T CB 0.007 68.500 68.868 -0.625 0.000 0.864 152 T HN 0.364 nan 8.240 nan 0.000 0.467 153 A N 2.722 125.264 122.820 -0.463 0.000 1.940 153 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 153 A C 2.377 179.737 177.584 -0.372 0.000 1.176 153 A CA 1.743 53.595 52.037 -0.308 0.000 0.631 153 A CB -0.864 18.052 19.000 -0.140 0.000 0.814 153 A HN 0.543 nan 8.150 nan 0.000 0.446 154 N N -0.196 118.257 118.700 -0.412 0.000 2.149 154 N HA -0.156 4.583 4.740 -0.003 0.000 0.188 154 N C 1.556 176.663 175.510 -0.672 0.000 1.019 154 N CA 1.673 54.438 53.050 -0.474 0.000 0.857 154 N CB -0.627 37.562 38.487 -0.497 0.000 0.997 154 N HN 0.680 nan 8.380 nan 0.000 0.426 155 H N -0.510 118.112 119.070 -0.746 0.000 2.333 155 H HA 0.012 4.566 4.556 -0.003 0.000 0.302 155 H C 1.744 176.329 175.328 -1.238 0.000 1.075 155 H CA 0.875 56.269 56.048 -1.090 0.000 1.348 155 H CB -0.390 28.586 29.762 -1.309 0.000 1.393 155 H HN 0.170 nan 8.280 nan 0.000 0.509 156 F N 1.440 120.910 119.950 -0.800 0.000 2.161 156 F HA -0.161 4.364 4.527 -0.004 0.000 0.300 156 F C 2.446 178.085 175.800 -0.267 0.000 1.089 156 F CA 1.073 58.762 58.000 -0.517 0.000 1.282 156 F CB -1.140 37.663 39.000 -0.328 0.000 1.010 156 F HN 0.181 nan 8.300 nan 0.000 0.485 157 N N 0.441 119.074 118.700 -0.112 0.000 2.084 157 N HA -0.146 4.592 4.740 -0.003 0.000 0.190 157 N C 1.873 177.338 175.510 -0.075 0.000 1.030 157 N CA 1.596 54.597 53.050 -0.081 0.000 0.849 157 N CB -0.351 38.067 38.487 -0.114 0.000 1.012 157 N HN 0.134 nan 8.380 nan 0.000 0.423 158 A N -0.282 122.449 122.820 -0.149 0.000 1.902 158 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 158 A C 1.815 179.459 177.584 0.100 0.000 1.181 158 A CA 1.254 53.253 52.037 -0.063 0.000 0.623 158 A CB -1.125 17.812 19.000 -0.105 0.000 0.818 158 A HN 0.524 nan 8.150 nan 0.000 0.443 159 W N -0.255 121.010 121.300 -0.059 0.000 2.358 159 W HA -0.064 4.594 4.660 -0.003 0.000 0.303 159 W C 2.803 179.228 176.519 -0.156 0.000 1.208 159 W CA 0.740 58.007 57.345 -0.130 0.000 1.274 159 W CB -1.297 28.090 29.460 -0.122 0.000 1.138 159 W HN 0.435 nan 8.180 nan 0.000 0.515 160 A N 0.161 123.064 122.820 0.139 0.000 1.933 160 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 160 A C 1.905 179.496 177.584 0.011 0.000 1.175 160 A CA 1.634 53.700 52.037 0.050 0.000 0.628 160 A CB -0.912 18.114 19.000 0.043 0.000 0.814 160 A HN 0.423 nan 8.150 nan 0.000 0.444 161 Q N -0.818 118.989 119.800 0.011 0.000 2.439 161 Q HA -0.103 4.236 4.340 -0.003 0.000 0.211 161 Q C 0.963 176.953 176.000 -0.017 0.000 0.978 161 Q CA 0.822 56.620 55.803 -0.007 0.000 0.897 161 Q CB 0.040 28.771 28.738 -0.012 0.000 0.956 161 Q HN 0.575 nan 8.270 nan 0.000 0.483 162 Q N -1.223 118.563 119.800 -0.023 0.000 2.198 162 Q HA 0.153 4.492 4.340 -0.003 0.000 0.209 162 Q C 0.744 176.688 176.000 -0.094 0.000 0.848 162 Q CA 0.511 56.279 55.803 -0.057 0.000 0.974 162 Q CB 1.402 30.101 28.738 -0.064 0.000 1.115 162 Q HN 0.465 nan 8.270 nan 0.000 0.494 163 G N 1.253 110.008 108.800 -0.075 0.000 2.143 163 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.248 163 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.248 163 G C 0.032 174.858 174.900 -0.124 0.000 0.991 163 G CA 0.008 45.060 45.100 -0.079 0.000 0.689 163 G HN 0.319 nan 8.290 nan 0.000 0.522 164 L N 2.464 123.562 121.223 -0.208 0.000 2.288 164 L HA 0.470 4.809 4.340 -0.003 0.000 0.283 164 L C 1.010 177.798 176.870 -0.136 0.000 1.072 164 L CA -0.068 54.496 54.840 -0.460 0.000 0.862 164 L CB 0.722 42.088 42.059 -1.155 0.000 1.245 164 L HN 0.351 nan 8.230 nan 0.000 0.432 165 T N 0.723 115.344 114.554 0.112 0.000 2.929 165 T HA 0.723 5.071 4.350 -0.003 0.000 0.284 165 T C -0.251 174.607 174.700 0.263 0.000 1.014 165 T CA -0.744 61.453 62.100 0.161 0.000 1.051 165 T CB 1.930 70.852 68.868 0.090 0.000 1.028 165 T HN 0.264 nan 8.240 nan 0.000 0.485 166 L N 1.546 122.845 121.223 0.126 0.000 2.334 166 L HA 0.675 5.014 4.340 -0.003 0.000 0.273 166 L C 1.208 178.067 176.870 -0.019 0.000 1.013 166 L CA -1.047 53.812 54.840 0.031 0.000 0.816 166 L CB 1.854 43.827 42.059 -0.144 0.000 1.278 166 L HN 1.018 nan 8.230 nan 0.000 0.431 167 G N 0.618 109.399 108.800 -0.032 0.000 2.783 167 G HA2 0.218 4.176 3.960 -0.003 0.000 0.182 167 G HA3 0.218 4.176 3.960 -0.003 0.000 0.182 167 G C -0.363 174.503 174.900 -0.058 0.000 1.516 167 G CA -0.240 44.839 45.100 -0.035 0.000 1.079 167 G HN 0.473 nan 8.290 nan 0.000 0.573 168 T N 2.518 117.042 114.554 -0.051 0.000 2.794 168 T HA 0.355 4.703 4.350 -0.003 0.000 0.296 168 T C 0.551 175.214 174.700 -0.062 0.000 0.949 168 T CA -0.346 61.721 62.100 -0.055 0.000 1.101 168 T CB 0.838 69.678 68.868 -0.047 0.000 0.905 168 T HN 0.112 nan 8.240 nan 0.000 0.516 169 M N 3.404 122.967 119.600 -0.063 0.000 2.249 169 M HA 0.166 4.644 4.480 -0.003 0.000 0.340 169 M C 0.798 177.065 176.300 -0.056 0.000 1.166 169 M CA 0.189 55.459 55.300 -0.050 0.000 1.115 169 M CB 0.136 32.716 32.600 -0.034 0.000 1.606 169 M HN 0.714 nan 8.290 nan 0.000 0.448 170 D N 1.029 121.385 120.400 -0.074 0.000 2.443 170 D HA 0.243 4.882 4.640 -0.003 0.000 0.249 170 D C -0.791 175.447 176.300 -0.103 0.000 1.218 170 D CA -0.219 53.702 54.000 -0.132 0.000 1.108 170 D CB 0.692 41.352 40.800 -0.233 0.000 1.197 170 D HN 0.472 nan 8.370 nan 0.000 0.600 171 Y N 0.435 120.648 120.300 -0.145 0.000 2.296 171 Y HA 0.396 4.944 4.550 -0.003 0.000 0.343 171 Y C -0.190 175.720 175.900 0.017 0.000 1.292 171 Y CA -0.601 57.400 58.100 -0.165 0.000 1.490 171 Y CB 0.232 38.468 38.460 -0.374 0.000 1.359 171 Y HN 0.155 nan 8.280 nan 0.000 0.599 172 Q N 3.047 123.112 119.800 0.442 0.000 2.406 172 Q HA 0.529 4.867 4.340 -0.003 0.000 0.244 172 Q C -1.769 174.578 176.000 0.579 0.000 0.884 172 Q CA -0.491 55.571 55.803 0.431 0.000 0.813 172 Q CB 1.272 30.273 28.738 0.439 0.000 1.368 172 Q HN 0.901 nan 8.270 nan 0.000 0.439 173 I N -0.598 120.259 120.570 0.478 0.000 3.145 173 I HA 0.736 4.904 4.170 -0.003 0.000 0.313 173 I C -0.978 175.345 176.117 0.342 0.000 1.122 173 I CA -1.319 60.220 61.300 0.398 0.000 0.987 173 I CB 2.187 40.369 38.000 0.303 0.000 1.236 173 I HN 0.189 nan 8.210 nan 0.000 0.453 174 V N 2.858 122.940 119.914 0.279 0.000 2.364 174 V HA 0.708 4.827 4.120 -0.003 0.000 0.272 174 V C 0.433 176.669 176.094 0.238 0.000 1.036 174 V CA -0.211 62.234 62.300 0.242 0.000 0.880 174 V CB 0.721 32.696 31.823 0.253 0.000 0.991 174 V HN 0.865 nan 8.190 nan 0.000 0.460 175 A N 4.992 127.929 122.820 0.195 0.000 2.355 175 A HA 0.832 5.150 4.320 -0.003 0.000 0.317 175 A C -0.732 176.954 177.584 0.171 0.000 1.094 175 A CA -0.567 51.547 52.037 0.129 0.000 0.764 175 A CB 1.674 20.675 19.000 0.001 0.000 1.230 175 A HN 0.585 nan 8.150 nan 0.000 0.448 176 V N 2.167 122.235 119.914 0.257 0.000 2.407 176 V HA 0.408 4.526 4.120 -0.003 0.000 0.278 176 V C 0.209 176.294 176.094 -0.016 0.000 1.037 176 V CA -0.193 62.245 62.300 0.230 0.000 0.900 176 V CB 1.158 33.246 31.823 0.443 0.000 0.983 176 V HN 0.984 nan 8.190 nan 0.000 0.459 177 E N 3.125 123.218 120.200 -0.178 0.000 2.222 177 E HA 0.718 5.067 4.350 -0.003 0.000 0.267 177 E C -0.262 175.827 176.600 -0.852 0.000 0.884 177 E CA -0.515 55.565 56.400 -0.532 0.000 0.764 177 E CB 2.056 31.657 29.700 -0.165 0.000 1.169 177 E HN 0.791 nan 8.360 nan 0.000 0.413 178 G N 2.133 110.012 108.800 -1.534 0.000 2.533 178 G HA2 0.453 4.412 3.960 -0.003 0.000 0.304 178 G HA3 0.453 4.412 3.960 -0.003 0.000 0.304 178 G C -2.070 172.575 174.900 -0.425 0.000 1.263 178 G CA -0.544 44.009 45.100 -0.911 0.000 0.964 178 G HN 0.462 nan 8.290 nan 0.000 0.479 179 Y N 1.126 121.315 120.300 -0.186 0.000 2.400 179 Y HA 0.426 4.974 4.550 -0.003 0.000 0.335 179 Y C -0.424 175.593 175.900 0.196 0.000 1.066 179 Y CA -1.614 56.483 58.100 -0.004 0.000 1.285 179 Y CB 0.270 38.731 38.460 0.002 0.000 1.103 179 Y HN 0.629 nan 8.280 nan 0.000 0.490 180 F N 2.329 122.127 119.950 -0.253 0.000 2.905 180 F HA -0.224 4.301 4.527 -0.003 0.000 0.291 180 F C 0.292 176.108 175.800 0.028 0.000 1.002 180 F CA 1.163 59.042 58.000 -0.201 0.000 0.978 180 F CB -1.630 37.135 39.000 -0.392 0.000 1.036 180 F HN 0.454 nan 8.300 nan 0.000 0.820 181 S N -2.280 113.575 115.700 0.258 0.000 2.843 181 S HA 0.933 5.401 4.470 -0.003 0.000 0.301 181 S C -0.373 174.423 174.600 0.326 0.000 1.206 181 S CA -0.339 58.052 58.200 0.318 0.000 0.875 181 S CB 2.603 66.043 63.200 0.400 0.000 1.248 181 S HN 0.226 nan 8.310 nan 0.000 0.555 182 S N -1.258 114.456 115.700 0.023 0.000 2.599 182 S HA 1.015 5.483 4.470 -0.003 0.000 0.287 182 S C -0.133 173.775 174.600 -1.154 0.000 1.105 182 S CA -0.189 57.699 58.200 -0.519 0.000 0.899 182 S CB 1.448 64.481 63.200 -0.279 0.000 1.100 182 S HN 1.668 nan 8.310 nan 0.000 0.482 183 G N 0.668 108.375 108.800 -1.823 0.000 2.315 183 G HA2 0.520 4.478 3.960 -0.003 0.000 0.294 183 G HA3 0.520 4.478 3.960 -0.003 0.000 0.294 183 G C -1.495 172.614 174.900 -1.319 0.000 1.300 183 G CA -0.094 43.983 45.100 -1.706 0.000 0.843 183 G HN 1.229 nan 8.290 nan 0.000 0.527 184 S N -1.409 113.875 115.700 -0.693 0.000 2.564 184 S HA 1.003 5.472 4.470 -0.003 0.000 0.274 184 S C -0.464 174.193 174.600 0.095 0.000 1.124 184 S CA 0.229 58.327 58.200 -0.169 0.000 0.869 184 S CB 1.933 65.057 63.200 -0.127 0.000 1.105 184 S HN 2.556 nan 8.310 nan 0.000 0.472 185 A N 0.775 123.744 122.820 0.248 0.000 2.574 185 A HA 0.874 5.192 4.320 -0.003 0.000 0.297 185 A C -0.755 176.867 177.584 0.063 0.000 1.062 185 A CA -0.558 51.630 52.037 0.252 0.000 0.686 185 A CB 1.597 20.891 19.000 0.489 0.000 1.285 185 A HN 1.566 nan 8.150 nan 0.000 0.403 186 S N 1.726 117.413 115.700 -0.022 0.000 2.776 186 S HA 0.640 5.109 4.470 -0.003 0.000 0.284 186 S C -1.401 173.070 174.600 -0.214 0.000 1.160 186 S CA -0.459 57.643 58.200 -0.163 0.000 1.051 186 S CB 0.142 63.282 63.200 -0.100 0.000 1.037 186 S HN 0.602 nan 8.310 nan 0.000 0.485 187 I N 3.915 124.198 120.570 -0.479 0.000 2.533 187 I HA 0.409 4.577 4.170 -0.003 0.000 0.290 187 I C -0.127 175.788 176.117 -0.337 0.000 1.056 187 I CA -0.376 60.688 61.300 -0.393 0.000 1.057 187 I CB 1.952 39.638 38.000 -0.522 0.000 1.240 187 I HN 0.510 nan 8.210 nan 0.000 0.423 188 T N 5.346 119.837 114.554 -0.105 0.000 2.770 188 T HA 0.573 4.922 4.350 -0.003 0.000 0.283 188 T C -0.005 174.711 174.700 0.026 0.000 0.988 188 T CA -0.406 61.659 62.100 -0.060 0.000 0.957 188 T CB 1.874 70.717 68.868 -0.042 0.000 0.930 188 T HN 0.210 nan 8.240 nan 0.000 0.443 189 V N 3.608 123.505 119.914 -0.028 0.000 2.612 189 V HA 0.843 4.961 4.120 -0.003 0.000 0.301 189 V C 0.273 176.344 176.094 -0.038 0.000 1.046 189 V CA -0.491 61.824 62.300 0.025 0.000 0.946 189 V CB 1.637 33.428 31.823 -0.054 0.000 1.003 189 V HN 1.120 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.842 115.700 0.237 0.000 2.498 190 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 190 S CA 0.000 58.444 58.200 0.406 0.000 1.107 190 S CB 0.000 63.366 63.200 0.277 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517