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 2nwq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSTLFITGAT SGFGEACARR FAEAGWSLVL TGRREERLQA LAGELSAKTR DATA SEQUENCE VLPLTLDVRD RAAXSAAVDN LPEEFATLRG LINNAGLALG TDPAQSCDLD DATA SEQUENCE DWDTXVDTNI KGLLYSTRLL LPRLIAHGAG ASIVNLGSVA GKWPYPGSHV DATA SEQUENCE YGGTKAFVEQ FSLNLRCDLQ GTGVRVTNLE PGLCEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGAHPI QPEDIAETIF WIXNQPAHLN INSLEIXPVS QSWAGFAIH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.537 174.600 -0.105 0.000 1.055 2 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 S N 2.095 117.644 115.700 -0.251 0.000 2.592 3 S HA 0.607 5.077 4.470 0.000 0.000 0.305 3 S C -0.078 174.382 174.600 -0.233 0.000 1.118 3 S CA -0.358 57.496 58.200 -0.576 0.000 1.075 3 S CB -0.122 62.402 63.200 -1.127 0.000 1.107 3 S HN 0.906 nan 8.310 nan 0.000 0.503 4 T N 1.251 115.780 114.554 -0.043 0.000 2.823 4 T HA 0.746 5.096 4.350 0.000 0.000 0.279 4 T C -0.692 174.240 174.700 0.387 0.000 0.998 4 T CA -0.871 61.387 62.100 0.263 0.000 0.994 4 T CB 1.391 70.451 68.868 0.320 0.000 0.960 4 T HN 0.263 nan 8.240 nan 0.000 0.448 5 L N 2.917 124.402 121.223 0.437 0.000 2.409 5 L HA 0.738 5.078 4.340 0.000 0.000 0.272 5 L C -1.690 175.280 176.870 0.167 0.000 0.980 5 L CA -1.083 53.926 54.840 0.282 0.000 0.826 5 L CB 1.752 43.894 42.059 0.139 0.000 1.268 5 L HN 0.827 nan 8.230 nan 0.000 0.407 6 F N 5.831 125.772 119.950 -0.015 0.000 2.436 6 F HA 0.727 5.254 4.527 0.000 0.000 0.340 6 F C -0.541 175.219 175.800 -0.067 0.000 1.113 6 F CA -0.459 57.503 58.000 -0.063 0.000 1.022 6 F CB 1.043 40.004 39.000 -0.065 0.000 1.128 6 F HN 0.305 nan 8.300 nan 0.000 0.466 7 I N 4.994 125.445 120.570 -0.198 0.000 2.478 7 I HA 0.229 4.399 4.170 0.000 0.000 0.287 7 I C -0.535 175.530 176.117 -0.088 0.000 1.042 7 I CA -0.799 60.460 61.300 -0.070 0.000 1.067 7 I CB 2.117 40.058 38.000 -0.099 0.000 1.233 7 I HN 0.542 nan 8.210 nan 0.000 0.431 8 T N 1.104 115.704 114.554 0.078 0.000 2.889 8 T HA 0.515 4.866 4.350 0.000 0.000 0.291 8 T C 0.921 175.639 174.700 0.029 0.000 0.995 8 T CA 0.055 62.202 62.100 0.077 0.000 1.092 8 T CB 1.517 70.476 68.868 0.152 0.000 0.954 8 T HN 1.114 nan 8.240 nan 0.000 0.506 9 G N 1.384 110.188 108.800 0.007 0.000 2.333 9 G HA2 -0.006 3.954 3.960 0.000 0.000 0.296 9 G HA3 -0.006 3.954 3.960 0.000 0.000 0.296 9 G C 0.781 175.673 174.900 -0.014 0.000 1.059 9 G CA -0.052 45.045 45.100 -0.004 0.000 1.050 9 G HN 1.491 nan 8.290 nan 0.000 0.508 10 A N -0.463 122.338 122.820 -0.032 0.000 2.167 10 A HA 0.341 4.661 4.320 0.000 0.000 0.214 10 A C 2.296 179.869 177.584 -0.019 0.000 1.151 10 A CA 2.353 54.371 52.037 -0.031 0.000 0.735 10 A CB -0.074 18.887 19.000 -0.065 0.000 0.802 10 A HN 1.505 nan 8.150 nan 0.000 0.467 11 T N -1.760 112.780 114.554 -0.024 0.000 3.014 11 T HA -0.009 4.341 4.350 0.000 0.000 0.250 11 T C 2.025 176.707 174.700 -0.030 0.000 1.060 11 T CA 1.465 63.552 62.100 -0.021 0.000 1.040 11 T CB -0.421 68.435 68.868 -0.021 0.000 0.971 11 T HN 0.555 nan 8.240 nan 0.000 0.497 12 S N 0.594 116.272 115.700 -0.037 0.000 2.311 12 S HA 0.331 4.801 4.470 0.000 0.000 0.209 12 S C 1.962 176.495 174.600 -0.112 0.000 1.029 12 S CA 1.027 59.191 58.200 -0.060 0.000 0.968 12 S CB -1.090 62.080 63.200 -0.050 0.000 0.946 12 S HN 0.583 nan 8.310 nan 0.000 0.450 13 G N 0.011 108.720 108.800 -0.152 0.000 2.529 13 G HA2 0.388 4.348 3.960 0.000 0.000 0.220 13 G HA3 0.388 4.348 3.960 0.000 0.000 0.220 13 G C 0.456 175.124 174.900 -0.387 0.000 1.976 13 G CA -0.010 44.863 45.100 -0.378 0.000 0.789 13 G HN 0.464 nan 8.290 nan 0.000 0.695 14 F N 2.084 122.056 119.950 0.036 0.000 2.664 14 F HA 0.313 4.840 4.527 0.000 0.000 0.303 14 F C 2.393 178.216 175.800 0.038 0.000 1.092 14 F CA -0.398 57.626 58.000 0.039 0.000 1.305 14 F CB 0.125 39.157 39.000 0.052 0.000 1.054 14 F HN 0.266 nan 8.300 nan 0.000 0.565 15 G N 0.288 109.165 108.800 0.129 0.000 2.418 15 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 15 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 15 G C 1.626 176.566 174.900 0.067 0.000 1.158 15 G CA 0.992 46.140 45.100 0.081 0.000 0.771 15 G HN 0.443 nan 8.290 nan 0.000 0.545 16 E N 0.557 120.791 120.200 0.055 0.000 2.072 16 E HA 0.027 4.377 4.350 0.000 0.000 0.190 16 E C 2.738 179.380 176.600 0.069 0.000 0.982 16 E CA 0.956 57.383 56.400 0.046 0.000 0.803 16 E CB -0.286 29.430 29.700 0.028 0.000 0.755 16 E HN 0.297 nan 8.360 nan 0.000 0.453 17 A N 0.848 123.727 122.820 0.097 0.000 1.883 17 A HA -0.212 4.109 4.320 0.000 0.000 0.217 17 A C 2.519 180.170 177.584 0.111 0.000 1.186 17 A CA 1.547 53.642 52.037 0.096 0.000 0.624 17 A CB -1.069 18.005 19.000 0.123 0.000 0.822 17 A HN 0.555 nan 8.150 nan 0.000 0.444 18 C N -1.080 118.316 119.300 0.160 0.000 2.429 18 C HA 0.035 4.495 4.460 0.000 0.000 0.277 18 C C 3.328 178.468 174.990 0.250 0.000 1.262 18 C CA 0.747 59.912 59.018 0.246 0.000 1.733 18 C CB -1.445 26.414 27.740 0.198 0.000 2.010 18 C HN 0.712 nan 8.230 nan 0.000 0.483 19 A N 0.785 123.680 122.820 0.125 0.000 1.865 19 A HA -0.230 4.090 4.320 0.000 0.000 0.217 19 A C 2.226 179.875 177.584 0.108 0.000 1.191 19 A CA 1.785 53.879 52.037 0.095 0.000 0.623 19 A CB -0.580 18.447 19.000 0.044 0.000 0.826 19 A HN 0.677 nan 8.150 nan 0.000 0.444 20 R N -1.368 119.177 120.500 0.074 0.000 2.070 20 R HA -0.156 4.184 4.340 0.000 0.000 0.233 20 R C 2.503 178.807 176.300 0.008 0.000 1.137 20 R CA 1.660 57.783 56.100 0.039 0.000 0.945 20 R CB -0.347 29.964 30.300 0.019 0.000 0.845 20 R HN 0.450 nan 8.270 nan 0.000 0.430 21 R N 0.657 121.148 120.500 -0.016 0.000 2.083 21 R HA -0.128 4.212 4.340 0.000 0.000 0.237 21 R C 1.819 177.949 176.300 -0.282 0.000 1.137 21 R CA 1.744 57.733 56.100 -0.187 0.000 0.951 21 R CB -0.655 29.511 30.300 -0.223 0.000 0.851 21 R HN 0.156 nan 8.270 nan 0.000 0.434 22 F N -0.103 119.767 119.950 -0.133 0.000 2.456 22 F HA 0.165 4.692 4.527 0.000 0.000 0.298 22 F C 2.237 178.037 175.800 -0.001 0.000 1.104 22 F CA 0.827 58.731 58.000 -0.161 0.000 1.435 22 F CB -0.399 38.419 39.000 -0.302 0.000 1.078 22 F HN 0.171 nan 8.300 nan 0.000 0.546 23 A N -0.024 122.901 122.820 0.174 0.000 1.898 23 A HA -0.145 4.175 4.320 0.000 0.000 0.216 23 A C 2.215 179.864 177.584 0.109 0.000 1.181 23 A CA 1.380 53.510 52.037 0.154 0.000 0.620 23 A CB -0.490 18.573 19.000 0.105 0.000 0.819 23 A HN 0.206 nan 8.150 nan 0.000 0.442 24 E N 0.045 120.258 120.200 0.022 0.000 2.130 24 E HA -0.212 4.138 4.350 0.000 0.000 0.196 24 E C 1.998 178.613 176.600 0.024 0.000 0.998 24 E CA 1.429 57.815 56.400 -0.022 0.000 0.806 24 E CB -0.463 29.160 29.700 -0.128 0.000 0.738 24 E HN 0.600 nan 8.360 nan 0.000 0.459 25 A N -0.346 122.517 122.820 0.072 0.000 2.251 25 A HA 0.313 4.633 4.320 0.000 0.000 0.209 25 A C 1.634 179.481 177.584 0.439 0.000 1.187 25 A CA 0.979 53.182 52.037 0.277 0.000 0.823 25 A CB -0.090 19.197 19.000 0.478 0.000 0.846 25 A HN 0.274 nan 8.150 nan 0.000 0.486 26 G N -2.235 106.774 108.800 0.349 0.000 2.143 26 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 26 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 26 G C -0.170 174.968 174.900 0.397 0.000 0.991 26 G CA 0.136 45.418 45.100 0.304 0.000 0.689 26 G HN 0.393 nan 8.290 nan 0.000 0.522 27 W N 0.921 122.348 121.300 0.210 0.000 2.158 27 W HA 0.596 5.256 4.660 0.000 0.000 0.339 27 W C 1.004 177.625 176.519 0.171 0.000 1.294 27 W CA -0.232 57.240 57.345 0.212 0.000 1.231 27 W CB 0.679 30.321 29.460 0.303 0.000 1.143 27 W HN 0.216 nan 8.180 nan 0.000 0.571 28 S N 3.475 119.385 115.700 0.350 0.000 2.499 28 S HA 0.564 5.034 4.470 0.000 0.000 0.275 28 S C -0.634 174.198 174.600 0.387 0.000 1.257 28 S CA -0.590 57.785 58.200 0.292 0.000 1.050 28 S CB -0.199 63.098 63.200 0.163 0.000 0.937 28 S HN 0.357 nan 8.310 nan 0.000 0.490 29 L N 5.258 126.663 121.223 0.303 0.000 2.341 29 L HA 0.576 4.916 4.340 0.000 0.000 0.278 29 L C -0.832 176.078 176.870 0.067 0.000 1.005 29 L CA -1.047 53.904 54.840 0.185 0.000 0.818 29 L CB 1.948 44.075 42.059 0.114 0.000 1.259 29 L HN 0.341 nan 8.230 nan 0.000 0.418 30 V N 4.928 124.766 119.914 -0.127 0.000 2.370 30 V HA 0.427 4.547 4.120 0.000 0.000 0.279 30 V C 0.001 175.794 176.094 -0.502 0.000 1.029 30 V CA -0.373 61.689 62.300 -0.396 0.000 0.870 30 V CB 1.511 32.937 31.823 -0.662 0.000 0.984 30 V HN 0.505 nan 8.190 nan 0.000 0.451 31 L N 5.194 126.197 121.223 -0.366 0.000 2.333 31 L HA 0.668 5.008 4.340 0.000 0.000 0.280 31 L C 0.343 177.035 176.870 -0.297 0.000 1.004 31 L CA -0.351 54.306 54.840 -0.305 0.000 0.820 31 L CB 2.140 44.111 42.059 -0.147 0.000 1.247 31 L HN 0.766 nan 8.230 nan 0.000 0.416 32 T N -0.383 113.992 114.554 -0.298 0.000 2.925 32 T HA 0.913 5.263 4.350 0.000 0.000 0.285 32 T C -0.074 174.578 174.700 -0.080 0.000 1.021 32 T CA -0.618 61.381 62.100 -0.168 0.000 1.042 32 T CB 2.198 70.995 68.868 -0.118 0.000 1.037 32 T HN 0.821 nan 8.240 nan 0.000 0.481 33 G N 0.999 109.771 108.800 -0.045 0.000 2.579 33 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 33 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 33 G C -0.073 174.819 174.900 -0.013 0.000 1.484 33 G CA -0.957 44.128 45.100 -0.025 0.000 0.813 33 G HN 0.650 nan 8.290 nan 0.000 0.515 34 R N -0.510 119.986 120.500 -0.007 0.000 2.093 34 R HA 0.084 4.425 4.340 0.000 0.000 0.224 34 R C 0.880 177.176 176.300 -0.006 0.000 1.101 34 R CA 0.512 56.610 56.100 -0.003 0.000 0.979 34 R CB 0.071 30.370 30.300 -0.000 0.000 0.877 34 R HN 0.310 nan 8.270 nan 0.000 0.441 35 R N 1.578 122.072 120.500 -0.010 0.000 2.308 35 R HA 0.024 4.364 4.340 0.000 0.000 0.325 35 R C 0.453 176.746 176.300 -0.011 0.000 1.161 35 R CA -0.046 56.048 56.100 -0.010 0.000 1.022 35 R CB 0.664 30.957 30.300 -0.012 0.000 1.091 35 R HN 0.278 nan 8.270 nan 0.000 0.497 36 E N 2.546 122.741 120.200 -0.008 0.000 2.077 36 E HA -0.259 4.091 4.350 0.000 0.000 0.193 36 E C 1.444 178.039 176.600 -0.008 0.000 0.989 36 E CA 1.302 57.697 56.400 -0.009 0.000 0.800 36 E CB 0.319 30.016 29.700 -0.006 0.000 0.746 36 E HN 0.597 nan 8.360 nan 0.000 0.452 37 E N 0.266 120.462 120.200 -0.006 0.000 2.072 37 E HA -0.205 4.145 4.350 0.000 0.000 0.191 37 E C 2.232 178.829 176.600 -0.005 0.000 0.985 37 E CA 0.825 57.223 56.400 -0.005 0.000 0.801 37 E CB 0.028 29.726 29.700 -0.004 0.000 0.750 37 E HN 0.042 nan 8.360 nan 0.000 0.452 38 R N -0.044 120.452 120.500 -0.007 0.000 2.090 38 R HA -0.101 4.239 4.340 0.000 0.000 0.228 38 R C 2.454 178.748 176.300 -0.009 0.000 1.110 38 R CA 0.882 56.978 56.100 -0.008 0.000 0.973 38 R CB -0.184 30.110 30.300 -0.010 0.000 0.869 38 R HN 0.222 nan 8.270 nan 0.000 0.440 39 L N 1.136 122.351 121.223 -0.013 0.000 2.017 39 L HA -0.178 4.162 4.340 0.000 0.000 0.208 39 L C 1.962 178.823 176.870 -0.014 0.000 1.073 39 L CA 1.822 56.651 54.840 -0.019 0.000 0.745 39 L CB -0.317 41.727 42.059 -0.026 0.000 0.894 39 L HN 0.217 nan 8.230 nan 0.000 0.432 40 Q N -0.912 118.882 119.800 -0.010 0.000 2.167 40 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 40 Q C 2.221 178.221 176.000 -0.000 0.000 0.970 40 Q CA 1.356 57.157 55.803 -0.005 0.000 0.855 40 Q CB -0.298 28.438 28.738 -0.003 0.000 0.911 40 Q HN 0.698 nan 8.270 nan 0.000 0.438 41 A N 0.723 123.543 122.820 -0.001 0.000 1.898 41 A HA -0.151 4.169 4.320 0.000 0.000 0.216 41 A C 2.008 179.595 177.584 0.004 0.000 1.181 41 A CA 0.942 52.980 52.037 0.002 0.000 0.620 41 A CB -0.487 18.514 19.000 0.001 0.000 0.819 41 A HN 0.338 nan 8.150 nan 0.000 0.442 42 L N -0.223 121.002 121.223 0.003 0.000 2.056 42 L HA -0.028 4.312 4.340 0.000 0.000 0.207 42 L C 2.666 179.542 176.870 0.010 0.000 1.078 42 L CA 2.146 56.989 54.840 0.006 0.000 0.749 42 L CB -0.741 41.319 42.059 0.002 0.000 0.901 42 L HN 0.330 nan 8.230 nan 0.000 0.433 43 A N -0.529 122.295 122.820 0.007 0.000 1.877 43 A HA -0.074 4.246 4.320 0.000 0.000 0.216 43 A C 2.352 179.948 177.584 0.020 0.000 1.186 43 A CA 1.551 53.596 52.037 0.013 0.000 0.620 43 A CB -1.638 17.365 19.000 0.005 0.000 0.822 43 A HN 0.523 nan 8.150 nan 0.000 0.443 44 G N -0.613 108.196 108.800 0.015 0.000 2.440 44 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 44 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 44 G C 1.508 176.420 174.900 0.019 0.000 1.154 44 G CA 1.171 46.281 45.100 0.017 0.000 0.767 44 G HN 0.672 nan 8.290 nan 0.000 0.552 45 E N -0.113 120.097 120.200 0.017 0.000 2.047 45 E HA -0.009 4.341 4.350 0.000 0.000 0.191 45 E C 2.466 179.080 176.600 0.024 0.000 0.987 45 E CA 0.496 56.907 56.400 0.018 0.000 0.799 45 E CB -0.166 29.542 29.700 0.014 0.000 0.752 45 E HN 0.449 nan 8.360 nan 0.000 0.449 46 L N 0.377 121.617 121.223 0.029 0.000 2.395 46 L HA -0.011 4.329 4.340 0.000 0.000 0.218 46 L C 2.408 179.307 176.870 0.048 0.000 1.130 46 L CA 0.133 54.997 54.840 0.040 0.000 0.826 46 L CB -0.015 42.072 42.059 0.046 0.000 0.941 46 L HN 0.056 nan 8.230 nan 0.000 0.451 47 S N 0.186 115.912 115.700 0.043 0.000 2.465 47 S HA -0.156 4.314 4.470 0.000 0.000 0.241 47 S C 2.038 176.664 174.600 0.043 0.000 1.000 47 S CA 1.112 59.339 58.200 0.046 0.000 0.964 47 S CB -0.083 63.140 63.200 0.039 0.000 0.763 47 S HN 0.521 nan 8.310 nan 0.000 0.512 48 A N 0.723 123.566 122.820 0.037 0.000 2.072 48 A HA 0.087 4.407 4.320 0.000 0.000 0.216 48 A C 1.949 179.556 177.584 0.038 0.000 1.156 48 A CA 0.715 52.772 52.037 0.033 0.000 0.701 48 A CB -0.001 19.015 19.000 0.026 0.000 0.816 48 A HN 0.425 nan 8.150 nan 0.000 0.458 49 K N -1.897 118.531 120.400 0.047 0.000 2.370 49 K HA 0.175 4.495 4.320 0.000 0.000 0.194 49 K C 0.137 176.782 176.600 0.076 0.000 1.070 49 K CA 0.756 57.077 56.287 0.055 0.000 0.998 49 K CB 0.600 33.132 32.500 0.053 0.000 0.911 49 K HN 0.301 nan 8.250 nan 0.000 0.533 50 T N -0.155 114.449 114.554 0.083 0.000 2.733 50 T HA 0.236 4.586 4.350 0.000 0.000 0.312 50 T C -1.761 172.999 174.700 0.100 0.000 1.590 50 T CA -0.846 61.317 62.100 0.106 0.000 1.005 50 T CB 1.112 70.071 68.868 0.152 0.000 1.528 50 T HN -0.015 nan 8.240 nan 0.000 0.496 51 R N 1.484 122.052 120.500 0.112 0.000 2.401 51 R HA 0.580 4.920 4.340 0.000 0.000 0.299 51 R C -0.798 175.588 176.300 0.143 0.000 1.064 51 R CA -0.463 55.706 56.100 0.114 0.000 1.000 51 R CB 0.557 30.921 30.300 0.106 0.000 0.973 51 R HN 0.285 nan 8.270 nan 0.000 0.438 52 V N 4.481 124.465 119.914 0.117 0.000 2.709 52 V HA 0.332 4.452 4.120 0.000 0.000 0.308 52 V C -1.032 175.111 176.094 0.082 0.000 1.062 52 V CA -0.953 61.406 62.300 0.098 0.000 0.901 52 V CB 2.006 33.866 31.823 0.062 0.000 1.003 52 V HN 0.480 nan 8.190 nan 0.000 0.425 53 L N 7.630 128.885 121.223 0.052 0.000 2.388 53 L HA 0.681 5.021 4.340 0.000 0.000 0.267 53 L C -2.587 174.246 176.870 -0.062 0.000 0.995 53 L CA -1.745 53.103 54.840 0.013 0.000 0.864 53 L CB 1.936 44.012 42.059 0.029 0.000 1.216 53 L HN 0.420 nan 8.230 nan 0.000 0.430 54 P HA 0.267 nan 4.420 nan 0.000 0.281 54 P C -1.248 176.013 177.300 -0.064 0.000 1.252 54 P CA -0.363 62.699 63.100 -0.062 0.000 0.778 54 P CB 1.487 33.168 31.700 -0.032 0.000 0.895 55 L N 3.687 124.855 121.223 -0.092 0.000 2.372 55 L HA 0.297 4.637 4.340 0.000 0.000 0.273 55 L C 0.238 177.081 176.870 -0.046 0.000 0.989 55 L CA -0.026 54.775 54.840 -0.066 0.000 0.841 55 L CB 1.096 43.104 42.059 -0.086 0.000 1.225 55 L HN 0.264 nan 8.230 nan 0.000 0.414 56 T N 5.837 120.378 114.554 -0.023 0.000 2.743 56 T HA 0.562 4.912 4.350 0.000 0.000 0.290 56 T C -0.205 174.495 174.700 -0.001 0.000 0.908 56 T CA -0.006 62.086 62.100 -0.013 0.000 1.092 56 T CB -0.381 68.483 68.868 -0.007 0.000 0.882 56 T HN 0.376 nan 8.240 nan 0.000 0.531 57 L N 0.444 121.670 121.223 0.004 0.000 2.622 57 L HA 0.730 5.070 4.340 0.000 0.000 0.258 57 L C -1.252 175.635 176.870 0.028 0.000 0.996 57 L CA -1.041 53.812 54.840 0.022 0.000 0.858 57 L CB 1.589 43.672 42.059 0.039 0.000 1.449 57 L HN 0.134 nan 8.230 nan 0.000 0.411 58 D N 0.569 120.990 120.400 0.036 0.000 2.280 58 D HA 0.353 4.993 4.640 0.000 0.000 0.236 58 D C 1.103 177.444 176.300 0.068 0.000 1.082 58 D CA -0.180 53.845 54.000 0.041 0.000 0.834 58 D CB 2.370 43.190 40.800 0.034 0.000 1.100 58 D HN 0.669 nan 8.370 nan 0.000 0.486 59 V N 3.168 123.127 119.914 0.075 0.000 2.720 59 V HA -0.155 3.965 4.120 0.000 0.000 0.256 59 V C 2.044 178.234 176.094 0.161 0.000 1.082 59 V CA 1.060 63.427 62.300 0.111 0.000 1.101 59 V CB -0.634 31.235 31.823 0.078 0.000 0.693 59 V HN 0.443 nan 8.190 nan 0.000 0.479 60 R N 0.809 121.377 120.500 0.112 0.000 2.193 60 R HA -0.044 4.296 4.340 0.000 0.000 0.229 60 R C 0.875 177.312 176.300 0.229 0.000 1.110 60 R CA 1.199 57.386 56.100 0.145 0.000 0.988 60 R CB -0.320 30.023 30.300 0.071 0.000 0.871 60 R HN 0.543 nan 8.270 nan 0.000 0.458 61 D N 0.744 121.227 120.400 0.138 0.000 2.422 61 D HA 0.009 4.649 4.640 0.000 0.000 0.227 61 D C 0.857 177.135 176.300 -0.036 0.000 1.190 61 D CA -0.060 53.971 54.000 0.053 0.000 0.905 61 D CB 0.635 41.451 40.800 0.026 0.000 1.034 61 D HN -0.002 nan 8.370 nan 0.000 0.507 62 R N 3.307 123.674 120.500 -0.220 0.000 2.083 62 R HA -0.192 4.148 4.340 0.000 0.000 0.237 62 R C 1.668 177.785 176.300 -0.304 0.000 1.137 62 R CA 1.749 57.487 56.100 -0.604 0.000 0.951 62 R CB -0.036 29.713 30.300 -0.919 0.000 0.851 62 R HN 0.419 nan 8.270 nan 0.000 0.434 63 A N 1.041 123.751 122.820 -0.182 0.000 1.930 63 A HA 0.106 4.426 4.320 0.000 0.000 0.217 63 A C 1.369 178.911 177.584 -0.069 0.000 1.175 63 A CA 1.156 53.127 52.037 -0.110 0.000 0.627 63 A CB -0.643 18.313 19.000 -0.075 0.000 0.815 63 A HN 0.578 nan 8.150 nan 0.000 0.443 67 A N 2.113 124.920 122.820 -0.023 0.000 1.902 67 A HA 0.384 4.704 4.320 0.000 0.000 0.217 67 A C 2.385 179.974 177.584 0.009 0.000 1.181 67 A CA 2.269 54.302 52.037 -0.007 0.000 0.623 67 A CB -1.386 17.610 19.000 -0.007 0.000 0.818 67 A HN 1.268 nan 8.150 nan 0.000 0.443 68 A N -0.712 122.120 122.820 0.020 0.000 1.933 68 A HA 0.026 4.346 4.320 0.000 0.000 0.218 68 A C 2.229 179.843 177.584 0.050 0.000 1.175 68 A CA 1.721 53.784 52.037 0.043 0.000 0.628 68 A CB -0.847 18.194 19.000 0.069 0.000 0.814 68 A HN 0.369 nan 8.150 nan 0.000 0.444 69 V N 0.699 120.629 119.914 0.027 0.000 2.358 69 V HA -0.223 3.897 4.120 0.000 0.000 0.246 69 V C 2.063 178.165 176.094 0.014 0.000 1.047 69 V CA 2.266 64.566 62.300 -0.000 0.000 1.035 69 V CB -0.774 31.012 31.823 -0.061 0.000 0.658 69 V HN 0.502 nan 8.190 nan 0.000 0.452 70 D N 0.118 120.525 120.400 0.011 0.000 2.218 70 D HA -0.124 4.516 4.640 0.000 0.000 0.204 70 D C 1.810 178.132 176.300 0.035 0.000 0.976 70 D CA 0.984 54.996 54.000 0.019 0.000 0.853 70 D CB -0.336 40.470 40.800 0.010 0.000 0.939 70 D HN 0.397 nan 8.370 nan 0.000 0.481 71 N N 0.144 118.867 118.700 0.039 0.000 2.336 71 N HA 0.048 4.788 4.740 0.000 0.000 0.189 71 N C 0.275 175.828 175.510 0.071 0.000 1.113 71 N CA -0.060 53.018 53.050 0.048 0.000 0.858 71 N CB 0.716 39.226 38.487 0.038 0.000 0.970 71 N HN 0.227 nan 8.380 nan 0.000 0.471 72 L N 2.895 124.167 121.223 0.082 0.000 2.525 72 L HA 0.066 4.406 4.340 0.000 0.000 0.278 72 L C -1.563 175.430 176.870 0.204 0.000 1.218 72 L CA -1.052 53.865 54.840 0.128 0.000 0.878 72 L CB -0.190 41.932 42.059 0.106 0.000 1.127 72 L HN -0.045 nan 8.230 nan 0.000 0.492 73 P HA -0.012 nan 4.420 nan 0.000 0.271 73 P C 0.075 177.510 177.300 0.224 0.000 1.233 73 P CA -0.407 62.835 63.100 0.236 0.000 0.789 73 P CB 0.424 32.265 31.700 0.236 0.000 0.951 74 E N 0.177 120.434 120.200 0.095 0.000 2.418 74 E HA -0.198 4.152 4.350 0.000 0.000 0.197 74 E C 1.445 178.029 176.600 -0.026 0.000 1.026 74 E CA 0.686 57.116 56.400 0.050 0.000 0.862 74 E CB -0.398 29.317 29.700 0.026 0.000 0.799 74 E HN 0.622 nan 8.360 nan 0.000 0.518 75 E N 0.888 120.997 120.200 -0.151 0.000 2.333 75 E HA -0.184 4.166 4.350 0.000 0.000 0.198 75 E C 0.704 177.018 176.600 -0.477 0.000 1.007 75 E CA 0.771 56.949 56.400 -0.369 0.000 0.845 75 E CB -0.275 29.100 29.700 -0.541 0.000 0.766 75 E HN 0.478 nan 8.360 nan 0.000 0.507 76 F N -0.054 119.930 119.950 0.058 0.000 2.641 76 F HA 0.449 4.976 4.527 0.000 0.000 0.302 76 F C 2.055 177.889 175.800 0.057 0.000 1.098 76 F CA -0.039 58.003 58.000 0.070 0.000 1.318 76 F CB 0.458 39.515 39.000 0.095 0.000 1.035 76 F HN 0.066 nan 8.300 nan 0.000 0.551 77 A N 0.046 122.952 122.820 0.143 0.000 1.997 77 A HA -0.154 4.166 4.320 0.000 0.000 0.221 77 A C 1.478 179.122 177.584 0.100 0.000 1.172 77 A CA 2.004 54.101 52.037 0.099 0.000 0.645 77 A CB -1.021 18.010 19.000 0.051 0.000 0.813 77 A HN 0.324 nan 8.150 nan 0.000 0.454 78 T N -3.355 111.266 114.554 0.111 0.000 2.887 78 T HA 0.609 4.959 4.350 0.000 0.000 0.288 78 T C -0.932 173.885 174.700 0.196 0.000 1.021 78 T CA -0.762 61.424 62.100 0.143 0.000 1.000 78 T CB 1.658 70.602 68.868 0.128 0.000 1.034 78 T HN 0.523 nan 8.240 nan 0.000 0.467 79 L N 2.006 123.338 121.223 0.182 0.000 2.409 79 L HA 0.606 4.946 4.340 0.000 0.000 0.272 79 L C 1.016 177.842 176.870 -0.073 0.000 0.980 79 L CA -0.664 54.259 54.840 0.138 0.000 0.826 79 L CB 1.946 44.087 42.059 0.136 0.000 1.268 79 L HN 0.850 nan 8.230 nan 0.000 0.407 80 R N 2.849 123.222 120.500 -0.212 0.000 2.066 80 R HA 0.318 4.658 4.340 0.000 0.000 0.224 80 R C 0.293 176.492 176.300 -0.169 0.000 1.122 80 R CA 0.877 56.617 56.100 -0.599 0.000 0.974 80 R CB 0.170 30.117 30.300 -0.587 0.000 0.871 80 R HN 0.828 nan 8.270 nan 0.000 0.435 81 G N 0.378 109.229 108.800 0.085 0.000 2.571 81 G HA2 0.505 4.465 3.960 0.000 0.000 0.304 81 G HA3 0.505 4.465 3.960 0.000 0.000 0.304 81 G C -2.104 172.850 174.900 0.091 0.000 1.314 81 G CA -0.599 44.575 45.100 0.124 0.000 0.975 81 G HN 0.112 nan 8.290 nan 0.000 0.485 82 L N 1.873 123.129 121.223 0.054 0.000 2.404 82 L HA 0.645 4.985 4.340 0.000 0.000 0.272 82 L C -0.982 175.920 176.870 0.054 0.000 0.980 82 L CA -0.676 54.211 54.840 0.078 0.000 0.836 82 L CB 1.418 43.506 42.059 0.049 0.000 1.238 82 L HN 0.439 nan 8.230 nan 0.000 0.408 83 I N 5.216 125.814 120.570 0.047 0.000 2.291 83 I HA 0.287 4.457 4.170 0.000 0.000 0.290 83 I C 0.019 176.195 176.117 0.099 0.000 1.050 83 I CA -0.267 61.061 61.300 0.046 0.000 1.245 83 I CB 0.476 38.472 38.000 -0.006 0.000 1.405 83 I HN 0.546 nan 8.210 nan 0.000 0.478 84 N N 6.684 125.447 118.700 0.105 0.000 2.605 84 N HA 0.003 4.743 4.740 0.000 0.000 0.258 84 N C 0.593 176.167 175.510 0.106 0.000 1.156 84 N CA 0.178 53.293 53.050 0.108 0.000 1.008 84 N CB 0.401 38.949 38.487 0.102 0.000 1.354 84 N HN 0.642 nan 8.380 nan 0.000 0.509 85 N N 0.962 119.724 118.700 0.104 0.000 2.348 85 N HA -0.002 4.738 4.740 0.000 0.000 0.183 85 N C 0.033 175.589 175.510 0.076 0.000 1.094 85 N CA -0.208 52.910 53.050 0.114 0.000 0.885 85 N CB 0.517 39.079 38.487 0.125 0.000 1.065 85 N HN 0.281 nan 8.380 nan 0.000 0.472 86 A N 0.587 123.441 122.820 0.058 0.000 2.546 86 A HA 0.512 4.832 4.320 0.000 0.000 0.243 86 A C 0.552 178.156 177.584 0.033 0.000 1.063 86 A CA 0.734 52.791 52.037 0.034 0.000 0.757 86 A CB -0.224 18.797 19.000 0.035 0.000 0.991 86 A HN 0.452 nan 8.150 nan 0.000 0.503 87 G N 0.492 109.311 108.800 0.031 0.000 2.361 87 G HA2 0.597 4.557 3.960 0.000 0.000 0.299 87 G HA3 0.597 4.557 3.960 0.000 0.000 0.299 87 G C -1.169 173.771 174.900 0.067 0.000 1.544 87 G CA -0.185 44.951 45.100 0.060 0.000 0.860 87 G HN 1.918 nan 8.290 nan 0.000 0.610 88 L N -1.601 119.690 121.223 0.113 0.000 2.540 88 L HA 1.004 5.344 4.340 0.000 0.000 0.256 88 L C -0.399 176.527 176.870 0.094 0.000 1.001 88 L CA -1.315 53.563 54.840 0.063 0.000 0.843 88 L CB 1.721 43.793 42.059 0.021 0.000 1.436 88 L HN 1.492 nan 8.230 nan 0.000 0.410 89 A N 1.725 124.473 122.820 -0.121 0.000 2.337 89 A HA 0.808 5.128 4.320 0.000 0.000 0.329 89 A C -0.446 177.104 177.584 -0.057 0.000 1.146 89 A CA -0.546 51.369 52.037 -0.203 0.000 0.800 89 A CB 1.534 20.167 19.000 -0.611 0.000 1.220 89 A HN 0.808 nan 8.150 nan 0.000 0.472 90 L N 2.471 123.717 121.223 0.039 0.000 3.096 90 L HA 0.510 4.850 4.340 0.000 0.000 0.272 90 L C 0.724 177.658 176.870 0.107 0.000 1.311 90 L CA 0.481 55.367 54.840 0.076 0.000 0.943 90 L CB 0.030 42.159 42.059 0.117 0.000 1.348 90 L HN 1.263 nan 8.230 nan 0.000 0.562 91 G N -0.022 108.816 108.800 0.062 0.000 2.603 91 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 91 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 91 G C 0.074 175.043 174.900 0.114 0.000 1.286 91 G CA -0.203 44.946 45.100 0.082 0.000 0.871 91 G HN 0.162 nan 8.290 nan 0.000 0.568 92 T N -1.860 112.761 114.554 0.111 0.000 3.296 92 T HA 0.469 4.819 4.350 0.000 0.000 0.285 92 T C 0.105 174.915 174.700 0.184 0.000 1.014 92 T CA 0.400 62.565 62.100 0.108 0.000 0.920 92 T CB 0.392 69.318 68.868 0.096 0.000 1.143 92 T HN 0.564 nan 8.240 nan 0.000 0.522 93 D N 3.664 124.205 120.400 0.235 0.000 2.443 93 D HA 0.212 4.852 4.640 0.000 0.000 0.234 93 D C -2.325 174.157 176.300 0.303 0.000 1.172 93 D CA -0.845 53.283 54.000 0.212 0.000 0.878 93 D CB 0.490 41.384 40.800 0.156 0.000 1.204 93 D HN 0.175 nan 8.370 nan 0.000 0.453 94 P HA 0.015 nan 4.420 nan 0.000 0.265 94 P C -0.074 177.325 177.300 0.165 0.000 1.193 94 P CA -0.042 63.173 63.100 0.193 0.000 0.765 94 P CB 0.725 32.490 31.700 0.108 0.000 0.823 95 A N 4.147 127.090 122.820 0.206 0.000 1.927 95 A HA -0.267 4.053 4.320 0.000 0.000 0.220 95 A C 1.888 179.480 177.584 0.014 0.000 1.185 95 A CA 1.807 53.920 52.037 0.127 0.000 0.639 95 A CB -1.154 18.001 19.000 0.259 0.000 0.820 95 A HN 0.695 nan 8.150 nan 0.000 0.451 96 Q N 0.198 120.011 119.800 0.023 0.000 2.437 96 Q HA -0.085 4.255 4.340 0.000 0.000 0.210 96 Q C 1.472 177.423 176.000 -0.082 0.000 0.972 96 Q CA 1.749 57.534 55.803 -0.031 0.000 0.903 96 Q CB -0.677 28.060 28.738 -0.001 0.000 0.967 96 Q HN 0.749 nan 8.270 nan 0.000 0.486 97 S N -1.365 114.289 115.700 -0.078 0.000 2.559 97 S HA 0.227 4.697 4.470 0.000 0.000 0.226 97 S C 0.673 175.181 174.600 -0.153 0.000 1.000 97 S CA -0.630 57.516 58.200 -0.090 0.000 0.948 97 S CB -0.145 63.035 63.200 -0.032 0.000 0.870 97 S HN 0.314 nan 8.310 nan 0.000 0.497 98 C N 2.562 121.703 119.300 -0.265 0.000 2.580 98 C HA 0.495 4.955 4.460 0.000 0.000 0.371 98 C C 0.514 175.206 174.990 -0.497 0.000 1.308 98 C CA -0.407 58.385 59.018 -0.377 0.000 2.428 98 C CB 0.295 27.711 27.740 -0.540 0.000 2.529 98 C HN 0.563 nan 8.230 nan 0.000 0.657 99 D N 0.790 120.948 120.400 -0.403 0.000 2.274 99 D HA 0.226 4.866 4.640 0.000 0.000 0.239 99 D C 0.815 176.865 176.300 -0.416 0.000 1.104 99 D CA -0.175 53.634 54.000 -0.319 0.000 0.840 99 D CB 0.739 41.447 40.800 -0.152 0.000 1.100 99 D HN 0.470 nan 8.370 nan 0.000 0.477 100 L N 2.827 123.823 121.223 -0.380 0.000 2.191 100 L HA -0.163 4.177 4.340 0.000 0.000 0.212 100 L C 1.440 178.281 176.870 -0.048 0.000 1.103 100 L CA 0.742 55.429 54.840 -0.256 0.000 0.769 100 L CB -0.116 41.841 42.059 -0.170 0.000 0.908 100 L HN 0.408 nan 8.230 nan 0.000 0.438 101 D N 0.213 120.583 120.400 -0.050 0.000 2.116 101 D HA -0.203 4.437 4.640 0.000 0.000 0.193 101 D C 1.783 178.117 176.300 0.056 0.000 0.998 101 D CA 1.332 55.335 54.000 0.004 0.000 0.836 101 D CB -0.209 40.585 40.800 -0.011 0.000 0.951 101 D HN 0.281 nan 8.370 nan 0.000 0.449 102 D N -0.556 119.880 120.400 0.061 0.000 2.117 102 D HA -0.141 4.499 4.640 0.000 0.000 0.197 102 D C 2.019 178.493 176.300 0.289 0.000 0.987 102 D CA 0.618 54.708 54.000 0.150 0.000 0.829 102 D CB -0.349 40.547 40.800 0.160 0.000 0.961 102 D HN 0.320 nan 8.370 nan 0.000 0.460 103 W N 1.732 123.033 121.300 0.002 0.000 2.358 103 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 103 W C 2.054 178.568 176.519 -0.009 0.000 1.208 103 W CA 0.359 57.705 57.345 0.002 0.000 1.274 103 W CB -0.904 28.543 29.460 -0.023 0.000 1.138 103 W HN -0.013 nan 8.180 nan 0.000 0.515 104 D N -0.471 120.056 120.400 0.212 0.000 2.092 104 D HA -0.113 4.527 4.640 0.000 0.000 0.193 104 D C 1.113 177.451 176.300 0.063 0.000 0.994 104 D CA 1.518 55.579 54.000 0.102 0.000 0.828 104 D CB -0.926 39.915 40.800 0.069 0.000 0.963 104 D HN -0.026 nan 8.370 nan 0.000 0.450 108 D N 1.096 121.431 120.400 -0.109 0.000 2.144 108 D HA -0.087 4.553 4.640 0.000 0.000 0.200 108 D C 1.928 178.144 176.300 -0.141 0.000 0.978 108 D CA 2.164 56.092 54.000 -0.119 0.000 0.833 108 D CB -0.026 40.751 40.800 -0.037 0.000 0.961 108 D HN 0.512 nan 8.370 nan 0.000 0.470 109 T N 0.948 115.447 114.554 -0.091 0.000 2.781 109 T HA -0.047 4.303 4.350 0.000 0.000 0.252 109 T C 1.582 176.214 174.700 -0.113 0.000 1.039 109 T CA 0.772 62.829 62.100 -0.073 0.000 1.147 109 T CB -0.162 68.695 68.868 -0.019 0.000 0.865 109 T HN 0.019 nan 8.240 nan 0.000 0.423 110 N N 0.797 119.429 118.700 -0.112 0.000 2.331 110 N HA 0.148 4.888 4.740 0.000 0.000 0.180 110 N C 1.634 177.005 175.510 -0.231 0.000 1.019 110 N CA 0.731 53.708 53.050 -0.120 0.000 0.881 110 N CB -0.075 38.358 38.487 -0.090 0.000 0.972 110 N HN 0.400 nan 8.380 nan 0.000 0.435 111 I N 0.195 120.546 120.570 -0.364 0.000 3.196 111 I HA 0.012 4.182 4.170 0.000 0.000 0.248 111 I C 1.761 177.506 176.117 -0.620 0.000 1.105 111 I CA 0.247 61.168 61.300 -0.632 0.000 1.482 111 I CB 0.134 37.562 38.000 -0.952 0.000 1.400 111 I HN -0.145 nan 8.210 nan 0.000 0.464 112 K N 1.232 121.284 120.400 -0.580 0.000 2.026 112 K HA -0.085 4.235 4.320 0.000 0.000 0.208 112 K C 2.088 178.102 176.600 -0.977 0.000 1.048 112 K CA 1.610 57.412 56.287 -0.808 0.000 0.929 112 K CB -0.586 31.509 32.500 -0.675 0.000 0.713 112 K HN 0.410 nan 8.250 nan 0.000 0.439 113 G N 1.706 110.195 108.800 -0.519 0.000 2.469 113 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 113 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 113 G C 1.493 176.279 174.900 -0.190 0.000 1.150 113 G CA 0.822 45.771 45.100 -0.251 0.000 0.763 113 G HN 0.204 nan 8.290 nan 0.000 0.561 114 L N -0.056 121.033 121.223 -0.223 0.000 2.046 114 L HA 0.069 4.409 4.340 0.000 0.000 0.208 114 L C 2.836 179.601 176.870 -0.176 0.000 1.077 114 L CA 0.949 55.703 54.840 -0.144 0.000 0.747 114 L CB -0.144 41.836 42.059 -0.131 0.000 0.896 114 L HN 0.211 nan 8.230 nan 0.000 0.432 115 L N -1.536 119.476 121.223 -0.352 0.000 2.046 115 L HA -0.265 4.075 4.340 0.000 0.000 0.208 115 L C 2.451 179.299 176.870 -0.036 0.000 1.077 115 L CA 1.617 56.276 54.840 -0.302 0.000 0.747 115 L CB -0.818 40.994 42.059 -0.411 0.000 0.896 115 L HN 0.316 nan 8.230 nan 0.000 0.432 116 Y N 0.134 120.388 120.300 -0.077 0.000 2.114 116 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 116 Y C 3.163 179.031 175.900 -0.054 0.000 1.143 116 Y CA 0.921 58.990 58.100 -0.051 0.000 1.135 116 Y CB -0.465 37.967 38.460 -0.045 0.000 0.980 116 Y HN 0.320 nan 8.280 nan 0.000 0.499 117 S N -0.545 115.220 115.700 0.108 0.000 2.359 117 S HA -0.268 4.202 4.470 0.000 0.000 0.224 117 S C 2.061 176.637 174.600 -0.040 0.000 1.035 117 S CA 1.765 59.961 58.200 -0.007 0.000 1.018 117 S CB -1.314 61.898 63.200 0.021 0.000 0.876 117 S HN 0.565 nan 8.310 nan 0.000 0.448 118 T N 1.223 115.797 114.554 0.034 0.000 2.777 118 T HA -0.114 4.236 4.350 0.000 0.000 0.266 118 T C 1.995 176.743 174.700 0.080 0.000 1.040 118 T CA 1.615 63.762 62.100 0.079 0.000 1.141 118 T CB -0.450 68.544 68.868 0.211 0.000 0.868 118 T HN 0.490 nan 8.240 nan 0.000 0.444 119 R N 0.651 121.213 120.500 0.103 0.000 2.066 119 R HA 0.208 4.548 4.340 0.000 0.000 0.232 119 R C 2.517 178.837 176.300 0.034 0.000 1.131 119 R CA 1.501 57.656 56.100 0.091 0.000 0.955 119 R CB -1.097 29.274 30.300 0.118 0.000 0.851 119 R HN 0.520 nan 8.270 nan 0.000 0.432 120 L N -0.106 121.122 121.223 0.008 0.000 2.131 120 L HA -0.111 4.229 4.340 0.000 0.000 0.210 120 L C 1.590 178.415 176.870 -0.075 0.000 1.092 120 L CA 0.557 55.374 54.840 -0.037 0.000 0.759 120 L CB -0.320 41.704 42.059 -0.057 0.000 0.903 120 L HN 0.214 nan 8.230 nan 0.000 0.435 121 L N -1.298 119.857 121.223 -0.113 0.000 2.477 121 L HA 0.001 4.341 4.340 0.000 0.000 0.220 121 L C 2.047 178.882 176.870 -0.058 0.000 1.106 121 L CA 0.828 55.581 54.840 -0.145 0.000 0.851 121 L CB -0.595 41.295 42.059 -0.282 0.000 0.994 121 L HN 0.133 nan 8.230 nan 0.000 0.462 122 L N 1.036 122.246 121.223 -0.021 0.000 2.013 122 L HA -0.137 4.203 4.340 0.000 0.000 0.212 122 L C -0.301 176.575 176.870 0.010 0.000 1.073 122 L CA 2.320 57.163 54.840 0.005 0.000 0.753 122 L CB -1.857 40.218 42.059 0.025 0.000 0.890 122 L HN 0.154 nan 8.230 nan 0.000 0.432 123 P HA -0.153 nan 4.420 nan 0.000 0.218 123 P C 1.609 178.925 177.300 0.028 0.000 1.148 123 P CA 1.432 64.542 63.100 0.017 0.000 0.822 123 P CB -0.033 31.675 31.700 0.013 0.000 0.784 124 R N -0.983 119.533 120.500 0.027 0.000 2.090 124 R HA 0.030 4.370 4.340 0.000 0.000 0.228 124 R C 2.301 178.646 176.300 0.074 0.000 1.110 124 R CA 0.931 57.063 56.100 0.054 0.000 0.973 124 R CB -0.859 29.475 30.300 0.056 0.000 0.869 124 R HN 0.216 nan 8.270 nan 0.000 0.440 125 L N 0.337 121.589 121.223 0.048 0.000 2.056 125 L HA -0.163 4.177 4.340 0.000 0.000 0.207 125 L C 2.270 179.187 176.870 0.077 0.000 1.078 125 L CA 1.258 56.129 54.840 0.053 0.000 0.749 125 L CB -0.295 41.776 42.059 0.020 0.000 0.901 125 L HN 0.175 nan 8.230 nan 0.000 0.433 126 I N -0.237 120.364 120.570 0.052 0.000 2.361 126 I HA -0.282 3.888 4.170 0.000 0.000 0.251 126 I C 2.704 178.852 176.117 0.053 0.000 1.133 126 I CA 1.068 62.395 61.300 0.045 0.000 1.413 126 I CB -0.407 37.609 38.000 0.025 0.000 1.073 126 I HN 0.214 nan 8.210 nan 0.000 0.424 127 A N -0.221 122.635 122.820 0.060 0.000 1.969 127 A HA -0.261 4.059 4.320 0.000 0.000 0.218 127 A C 2.313 179.932 177.584 0.059 0.000 1.169 127 A CA 1.467 53.533 52.037 0.050 0.000 0.635 127 A CB -0.885 18.145 19.000 0.049 0.000 0.810 127 A HN 0.495 nan 8.150 nan 0.000 0.445 128 H N -0.242 118.830 119.070 0.004 0.000 2.357 128 H HA 0.124 4.680 4.556 0.000 0.000 0.301 128 H C 1.486 176.807 175.328 -0.011 0.000 1.082 128 H CA 1.967 58.012 56.048 -0.005 0.000 1.342 128 H CB -0.322 29.441 29.762 0.001 0.000 1.389 128 H HN 0.587 nan 8.280 nan 0.000 0.511 129 G N 0.053 108.933 108.800 0.133 0.000 2.498 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.245 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.245 129 G C -0.103 174.867 174.900 0.116 0.000 1.204 129 G CA 0.662 45.800 45.100 0.065 0.000 0.933 129 G HN 0.835 nan 8.290 nan 0.000 0.574 130 A N 0.240 123.085 122.820 0.043 0.000 2.591 130 A HA 0.513 4.833 4.320 0.000 0.000 0.244 130 A C 2.265 179.918 177.584 0.115 0.000 1.031 130 A CA 2.719 54.786 52.037 0.050 0.000 0.767 130 A CB -0.761 18.245 19.000 0.011 0.000 0.942 130 A HN 2.971 nan 8.150 nan 0.000 0.514 131 G N 0.941 109.802 108.800 0.102 0.000 2.213 131 G HA2 0.178 4.138 3.960 0.000 0.000 0.226 131 G HA3 0.178 4.138 3.960 0.000 0.000 0.226 131 G C 0.630 175.577 174.900 0.078 0.000 0.992 131 G CA 0.456 45.617 45.100 0.103 0.000 0.632 131 G HN 2.302 nan 8.290 nan 0.000 0.511 132 A N 0.108 122.986 122.820 0.097 0.000 2.462 132 A HA 0.706 5.026 4.320 0.000 0.000 0.243 132 A C 0.524 178.106 177.584 -0.003 0.000 1.076 132 A CA 1.213 53.235 52.037 -0.024 0.000 0.773 132 A CB 0.509 19.524 19.000 0.026 0.000 1.010 132 A HN 1.218 nan 8.150 nan 0.000 0.493 133 S N 0.942 116.640 115.700 -0.004 0.000 2.547 133 S HA 0.564 5.034 4.470 0.000 0.000 0.281 133 S C -0.712 173.901 174.600 0.021 0.000 1.118 133 S CA -0.334 57.875 58.200 0.015 0.000 0.947 133 S CB 1.181 64.402 63.200 0.034 0.000 1.053 133 S HN 0.555 nan 8.310 nan 0.000 0.482 134 I N 2.527 123.109 120.570 0.019 0.000 2.354 134 I HA 0.450 4.620 4.170 0.000 0.000 0.292 134 I C -0.861 175.281 176.117 0.042 0.000 0.989 134 I CA -0.891 60.429 61.300 0.033 0.000 1.188 134 I CB 1.594 39.615 38.000 0.036 0.000 1.342 134 I HN 0.247 nan 8.210 nan 0.000 0.457 135 V N 6.182 126.128 119.914 0.053 0.000 2.357 135 V HA 0.334 4.454 4.120 0.000 0.000 0.284 135 V C -0.148 175.999 176.094 0.087 0.000 1.018 135 V CA -0.789 61.552 62.300 0.067 0.000 0.841 135 V CB 1.392 33.258 31.823 0.071 0.000 0.991 135 V HN 0.632 nan 8.190 nan 0.000 0.437 136 N N 4.047 122.805 118.700 0.097 0.000 2.456 136 N HA 0.469 5.209 4.740 0.000 0.000 0.288 136 N C -0.733 174.846 175.510 0.115 0.000 1.059 136 N CA -0.512 52.608 53.050 0.117 0.000 0.946 136 N CB 2.162 40.736 38.487 0.144 0.000 1.150 136 N HN 0.419 nan 8.380 nan 0.000 0.479 137 L N 2.182 123.482 121.223 0.128 0.000 2.302 137 L HA 0.342 4.682 4.340 0.000 0.000 0.285 137 L C 1.352 178.301 176.870 0.131 0.000 1.090 137 L CA 0.036 54.968 54.840 0.153 0.000 0.866 137 L CB 0.458 42.647 42.059 0.217 0.000 1.244 137 L HN 0.610 nan 8.230 nan 0.000 0.435 138 G N 1.207 110.074 108.800 0.112 0.000 2.714 138 G HA2 0.623 4.583 3.960 0.000 0.000 0.197 138 G HA3 0.623 4.583 3.960 0.000 0.000 0.197 138 G C -0.633 174.330 174.900 0.106 0.000 1.449 138 G CA -0.054 45.091 45.100 0.074 0.000 1.065 138 G HN 0.510 nan 8.290 nan 0.000 0.575 139 S N -2.922 112.832 115.700 0.090 0.000 2.578 139 S HA 0.234 4.704 4.470 0.000 0.000 0.272 139 S C 0.945 175.643 174.600 0.164 0.000 1.145 139 S CA 0.212 58.507 58.200 0.159 0.000 0.835 139 S CB 1.049 64.365 63.200 0.194 0.000 1.104 139 S HN 1.435 nan 8.310 nan 0.000 0.458 140 V N 1.681 121.738 119.914 0.239 0.000 2.568 140 V HA 0.080 4.200 4.120 0.000 0.000 0.253 140 V C 2.344 178.658 176.094 0.368 0.000 1.072 140 V CA 2.285 64.798 62.300 0.356 0.000 1.084 140 V CB -1.694 30.356 31.823 0.378 0.000 0.676 140 V HN 1.084 nan 8.190 nan 0.000 0.469 141 A N 1.178 124.206 122.820 0.346 0.000 2.125 141 A HA 0.110 4.430 4.320 0.000 0.000 0.219 141 A C 2.269 179.900 177.584 0.079 0.000 1.156 141 A CA 1.477 53.729 52.037 0.358 0.000 0.671 141 A CB -1.219 18.058 19.000 0.462 0.000 0.794 141 A HN 0.741 nan 8.150 nan 0.000 0.459 142 G N 0.084 108.885 108.800 0.001 0.000 2.534 142 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 142 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 142 G C 1.450 176.252 174.900 -0.162 0.000 1.128 142 G CA 1.097 46.144 45.100 -0.089 0.000 0.784 142 G HN 0.707 nan 8.290 nan 0.000 0.542 143 K N -1.259 118.976 120.400 -0.274 0.000 2.511 143 K HA 0.116 4.436 4.320 0.000 0.000 0.209 143 K C -0.455 175.780 176.600 -0.609 0.000 1.301 143 K CA -0.582 55.363 56.287 -0.570 0.000 0.967 143 K CB 0.300 32.324 32.500 -0.794 0.000 1.109 143 K HN 0.281 nan 8.250 nan 0.000 0.561 144 W N 4.044 125.454 121.300 0.184 0.000 2.329 144 W HA 0.425 5.085 4.660 0.000 0.000 0.312 144 W C -2.535 174.125 176.519 0.235 0.000 1.054 144 W CA -2.388 55.101 57.345 0.241 0.000 1.245 144 W CB 1.084 30.765 29.460 0.368 0.000 1.255 144 W HN -0.094 nan 8.180 nan 0.000 0.436 145 P HA 0.168 nan 4.420 nan 0.000 0.275 145 P C -1.242 176.240 177.300 0.303 0.000 1.228 145 P CA -0.091 63.118 63.100 0.181 0.000 0.786 145 P CB 0.452 32.238 31.700 0.143 0.000 0.927 146 Y N -0.931 119.445 120.300 0.127 0.000 2.624 146 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 146 Y C -3.044 172.897 175.900 0.069 0.000 1.155 146 Y CA -3.481 54.678 58.100 0.100 0.000 1.046 146 Y CB -0.409 38.105 38.460 0.089 0.000 1.316 146 Y HN 0.165 nan 8.280 nan 0.000 0.457 147 P HA 0.204 nan 4.420 nan 0.000 0.262 147 P C 0.839 178.208 177.300 0.115 0.000 1.182 147 P CA 2.198 65.385 63.100 0.146 0.000 0.761 147 P CB 0.545 32.342 31.700 0.162 0.000 0.795 148 G N 2.385 111.197 108.800 0.019 0.000 2.184 148 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 148 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 148 G C 1.406 175.972 174.900 -0.555 0.000 0.975 148 G CA 0.562 45.594 45.100 -0.114 0.000 0.642 148 G HN 0.577 nan 8.290 nan 0.000 0.536 149 S N 0.612 115.946 115.700 -0.609 0.000 2.383 149 S HA -0.069 4.401 4.470 0.000 0.000 0.227 149 S C 2.098 176.339 174.600 -0.598 0.000 1.026 149 S CA 1.475 59.202 58.200 -0.789 0.000 0.981 149 S CB -0.505 61.979 63.200 -1.194 0.000 0.818 149 S HN 1.057 nan 8.310 nan 0.000 0.472 150 H N 0.253 119.215 119.070 -0.180 0.000 1.453 150 H HA -0.231 4.325 4.556 0.000 0.000 0.090 150 H C 1.753 176.898 175.328 -0.306 0.000 1.064 150 H CA 2.133 58.054 56.048 -0.211 0.000 1.901 150 H CB -1.603 28.062 29.762 -0.162 0.000 2.257 150 H HN 0.305 nan 8.280 nan 0.000 0.961 151 V N 0.826 120.667 119.914 -0.122 0.000 2.379 151 V HA -0.219 3.901 4.120 0.000 0.000 0.245 151 V C 2.598 178.604 176.094 -0.146 0.000 1.044 151 V CA 1.980 64.084 62.300 -0.327 0.000 1.036 151 V CB -1.260 30.132 31.823 -0.718 0.000 0.664 151 V HN 0.484 nan 8.190 nan 0.000 0.453 152 Y N 2.116 122.321 120.300 -0.158 0.000 2.081 152 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 152 Y C 2.378 178.226 175.900 -0.088 0.000 1.163 152 Y CA 1.911 59.952 58.100 -0.098 0.000 1.135 152 Y CB -0.972 37.455 38.460 -0.055 0.000 0.970 152 Y HN 0.197 nan 8.280 nan 0.000 0.498 153 G N -0.709 107.994 108.800 -0.161 0.000 2.440 153 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 153 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 153 G C 1.925 176.710 174.900 -0.192 0.000 1.154 153 G CA 0.877 45.856 45.100 -0.200 0.000 0.767 153 G HN 0.666 nan 8.290 nan 0.000 0.552 154 G N 0.773 109.470 108.800 -0.172 0.000 2.491 154 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 154 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 154 G C 2.058 176.896 174.900 -0.104 0.000 1.180 154 G CA 2.640 47.662 45.100 -0.130 0.000 0.774 154 G HN 0.635 nan 8.290 nan 0.000 0.562 155 T N -0.639 113.817 114.554 -0.163 0.000 2.759 155 T HA -0.064 4.286 4.350 0.000 0.000 0.269 155 T C 2.195 176.827 174.700 -0.113 0.000 1.042 155 T CA 1.590 63.599 62.100 -0.151 0.000 1.140 155 T CB -0.149 68.595 68.868 -0.207 0.000 0.864 155 T HN 0.130 nan 8.240 nan 0.000 0.455 156 K N 1.534 121.794 120.400 -0.234 0.000 2.288 156 K HA 0.342 4.662 4.320 0.000 0.000 0.201 156 K C 2.488 179.048 176.600 -0.067 0.000 1.048 156 K CA 1.056 57.236 56.287 -0.179 0.000 0.956 156 K CB -0.833 31.485 32.500 -0.304 0.000 0.746 156 K HN 0.577 nan 8.250 nan 0.000 0.461 157 A N 0.089 122.872 122.820 -0.061 0.000 1.975 157 A HA -0.031 4.289 4.320 0.000 0.000 0.215 157 A C 2.034 179.616 177.584 -0.004 0.000 1.170 157 A CA 0.361 52.368 52.037 -0.049 0.000 0.656 157 A CB -0.511 18.445 19.000 -0.072 0.000 0.821 157 A HN 0.257 nan 8.150 nan 0.000 0.449 158 F N 0.831 120.728 119.950 -0.087 0.000 2.069 158 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 158 F C 2.205 178.003 175.800 -0.004 0.000 1.113 158 F CA 2.248 60.213 58.000 -0.057 0.000 1.214 158 F CB -0.208 38.732 39.000 -0.100 0.000 0.978 158 F HN 0.042 nan 8.300 nan 0.000 0.474 159 V N 0.716 120.822 119.914 0.320 0.000 2.287 159 V HA -0.348 3.772 4.120 0.000 0.000 0.248 159 V C 2.371 178.547 176.094 0.137 0.000 1.053 159 V CA 2.344 64.804 62.300 0.266 0.000 1.027 159 V CB -0.875 31.044 31.823 0.159 0.000 0.646 159 V HN 0.498 nan 8.190 nan 0.000 0.447 160 E N -0.209 120.019 120.200 0.047 0.000 2.049 160 E HA -0.352 3.998 4.350 0.000 0.000 0.198 160 E C 2.260 178.837 176.600 -0.038 0.000 1.007 160 E CA 2.019 58.419 56.400 -0.000 0.000 0.809 160 E CB -0.100 29.579 29.700 -0.035 0.000 0.749 160 E HN 0.570 nan 8.360 nan 0.000 0.450 161 Q N -0.187 119.559 119.800 -0.090 0.000 2.083 161 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 161 Q C 1.853 177.764 176.000 -0.148 0.000 0.969 161 Q CA 1.529 57.249 55.803 -0.137 0.000 0.838 161 Q CB -0.550 28.078 28.738 -0.184 0.000 0.900 161 Q HN 0.408 nan 8.270 nan 0.000 0.436 162 F N 0.259 119.996 119.950 -0.356 0.000 2.120 162 F HA -0.245 4.282 4.527 0.000 0.000 0.300 162 F C 2.061 177.789 175.800 -0.120 0.000 1.095 162 F CA 1.857 59.685 58.000 -0.287 0.000 1.249 162 F CB -0.562 38.267 39.000 -0.285 0.000 0.995 162 F HN 0.023 nan 8.300 nan 0.000 0.480 163 S N 1.147 116.791 115.700 -0.093 0.000 2.359 163 S HA -0.228 4.242 4.470 0.000 0.000 0.223 163 S C 2.106 176.591 174.600 -0.193 0.000 1.039 163 S CA 1.872 59.987 58.200 -0.141 0.000 1.042 163 S CB -0.774 62.420 63.200 -0.009 0.000 0.915 163 S HN 0.421 nan 8.310 nan 0.000 0.439 164 L N 1.595 122.735 121.223 -0.139 0.000 2.046 164 L HA -0.149 4.191 4.340 0.000 0.000 0.208 164 L C 2.292 179.068 176.870 -0.157 0.000 1.077 164 L CA 1.009 55.776 54.840 -0.121 0.000 0.747 164 L CB -0.827 41.178 42.059 -0.091 0.000 0.896 164 L HN 0.241 nan 8.230 nan 0.000 0.432 165 N N 0.271 118.851 118.700 -0.200 0.000 2.104 165 N HA -0.194 4.546 4.740 0.000 0.000 0.190 165 N C 1.777 177.132 175.510 -0.258 0.000 1.024 165 N CA 1.135 54.060 53.050 -0.209 0.000 0.853 165 N CB -0.456 37.904 38.487 -0.212 0.000 1.008 165 N HN 0.132 nan 8.380 nan 0.000 0.424 166 L N 2.032 123.006 121.223 -0.415 0.000 2.042 166 L HA -0.111 4.229 4.340 0.000 0.000 0.210 166 L C 2.037 178.776 176.870 -0.219 0.000 1.076 166 L CA 1.563 56.156 54.840 -0.413 0.000 0.749 166 L CB -0.438 41.256 42.059 -0.608 0.000 0.893 166 L HN 0.090 nan 8.230 nan 0.000 0.432 167 R N -1.433 118.962 120.500 -0.175 0.000 2.127 167 R HA -0.186 4.154 4.340 0.000 0.000 0.238 167 R C 2.183 178.431 176.300 -0.087 0.000 1.134 167 R CA 1.617 57.652 56.100 -0.108 0.000 0.975 167 R CB -1.152 29.095 30.300 -0.088 0.000 0.865 167 R HN 0.448 nan 8.270 nan 0.000 0.447 168 C N 0.567 119.809 119.300 -0.096 0.000 2.456 168 C HA 0.001 4.461 4.460 0.000 0.000 0.279 168 C C 1.452 176.404 174.990 -0.063 0.000 1.427 168 C CA 0.293 59.268 59.018 -0.072 0.000 1.778 168 C CB -0.580 27.117 27.740 -0.072 0.000 1.842 168 C HN 0.403 nan 8.230 nan 0.000 0.531 169 D N 0.136 120.490 120.400 -0.076 0.000 2.366 169 D HA 0.134 4.774 4.640 0.000 0.000 0.205 169 D C 1.364 177.637 176.300 -0.045 0.000 1.022 169 D CA 0.520 54.485 54.000 -0.058 0.000 0.868 169 D CB -0.010 40.751 40.800 -0.066 0.000 0.953 169 D HN 0.399 nan 8.370 nan 0.000 0.514 170 L N 0.852 122.044 121.223 -0.051 0.000 2.685 170 L HA 0.187 4.527 4.340 0.000 0.000 0.233 170 L C -0.080 176.775 176.870 -0.025 0.000 1.173 170 L CA -0.172 54.646 54.840 -0.037 0.000 0.961 170 L CB -0.006 42.027 42.059 -0.043 0.000 1.217 170 L HN -0.280 nan 8.230 nan 0.000 0.478 171 Q N 0.400 120.186 119.800 -0.025 0.000 2.286 171 Q HA 0.258 4.598 4.340 0.000 0.000 0.290 171 Q C 1.336 177.329 176.000 -0.011 0.000 1.049 171 Q CA 1.239 57.031 55.803 -0.017 0.000 0.923 171 Q CB 0.390 29.118 28.738 -0.017 0.000 1.183 171 Q HN 0.384 nan 8.270 nan 0.000 0.383 172 G N 1.285 110.081 108.800 -0.007 0.000 2.179 172 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 172 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 172 G C 0.811 175.710 174.900 -0.001 0.000 0.977 172 G CA 0.670 45.767 45.100 -0.004 0.000 0.641 172 G HN 0.751 nan 8.290 nan 0.000 0.533 173 T N -2.750 111.804 114.554 0.000 0.000 3.037 173 T HA 0.430 4.780 4.350 0.000 0.000 0.251 173 T C 2.589 177.298 174.700 0.016 0.000 1.079 173 T CA 1.774 63.878 62.100 0.007 0.000 1.067 173 T CB 0.277 69.149 68.868 0.006 0.000 0.948 173 T HN 2.166 nan 8.240 nan 0.000 0.496 174 G N 1.027 109.834 108.800 0.013 0.000 2.245 174 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 174 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 174 G C 0.163 175.078 174.900 0.025 0.000 0.985 174 G CA 0.153 45.266 45.100 0.022 0.000 0.625 174 G HN 0.767 nan 8.290 nan 0.000 0.536 175 V N 1.478 121.404 119.914 0.019 0.000 2.572 175 V HA 0.460 4.580 4.120 0.000 0.000 0.291 175 V C 1.023 177.114 176.094 -0.006 0.000 1.039 175 V CA 0.083 62.392 62.300 0.014 0.000 1.055 175 V CB 1.068 32.898 31.823 0.011 0.000 0.969 175 V HN 0.445 nan 8.190 nan 0.000 0.482 176 R N 3.002 123.497 120.500 -0.008 0.000 2.540 176 R HA 0.792 5.132 4.340 0.000 0.000 0.287 176 R C -1.316 174.972 176.300 -0.020 0.000 0.980 176 R CA -0.641 55.446 56.100 -0.021 0.000 0.966 176 R CB 1.981 32.264 30.300 -0.029 0.000 1.106 176 R HN 0.534 nan 8.270 nan 0.000 0.480 177 V N 1.392 121.290 119.914 -0.028 0.000 2.577 177 V HA 0.453 4.573 4.120 0.000 0.000 0.303 177 V C -0.603 175.484 176.094 -0.013 0.000 1.042 177 V CA -0.771 61.514 62.300 -0.024 0.000 0.872 177 V CB 2.144 33.931 31.823 -0.060 0.000 0.998 177 V HN 0.803 nan 8.190 nan 0.000 0.423 178 T N 3.215 117.777 114.554 0.012 0.000 2.881 178 T HA 0.390 4.740 4.350 0.000 0.000 0.290 178 T C -0.539 174.189 174.700 0.048 0.000 1.000 178 T CA -0.518 61.600 62.100 0.030 0.000 0.978 178 T CB 1.527 70.422 68.868 0.045 0.000 0.997 178 T HN 0.631 nan 8.240 nan 0.000 0.443 179 N N 2.451 121.179 118.700 0.047 0.000 2.457 179 N HA 0.453 5.193 4.740 0.000 0.000 0.250 179 N C -1.140 174.412 175.510 0.070 0.000 0.982 179 N CA -0.642 52.445 53.050 0.061 0.000 0.941 179 N CB 0.448 38.963 38.487 0.046 0.000 1.120 179 N HN 0.380 nan 8.380 nan 0.000 0.505 180 L N 3.079 124.350 121.223 0.080 0.000 2.275 180 L HA 0.438 4.778 4.340 0.000 0.000 0.288 180 L C -0.601 176.319 176.870 0.083 0.000 1.046 180 L CA -0.099 54.788 54.840 0.078 0.000 0.805 180 L CB 0.807 42.908 42.059 0.070 0.000 1.193 180 L HN 0.554 nan 8.230 nan 0.000 0.426 181 E N 6.885 127.135 120.200 0.084 0.000 2.346 181 E HA 0.359 4.709 4.350 0.000 0.000 0.239 181 E C -2.427 174.237 176.600 0.106 0.000 0.943 181 E CA -1.716 54.748 56.400 0.107 0.000 0.751 181 E CB 0.830 30.600 29.700 0.117 0.000 1.241 181 E HN 0.457 nan 8.360 nan 0.000 0.423 182 P HA 0.179 nan 4.420 nan 0.000 0.281 182 P C 0.211 177.579 177.300 0.113 0.000 1.249 182 P CA -0.273 62.867 63.100 0.066 0.000 0.810 182 P CB 1.399 33.107 31.700 0.013 0.000 1.008 183 G N 1.258 110.093 108.800 0.058 0.000 3.022 183 G HA2 0.330 4.290 3.960 0.000 0.000 0.157 183 G HA3 0.330 4.290 3.960 0.000 0.000 0.157 183 G C -0.645 174.273 174.900 0.030 0.000 1.468 183 G CA -0.407 44.712 45.100 0.031 0.000 1.058 183 G HN 0.521 nan 8.290 nan 0.000 0.581 184 L N 1.342 122.545 121.223 -0.032 0.000 2.562 184 L HA 0.383 4.723 4.340 0.000 0.000 0.271 184 L C 0.554 177.435 176.870 0.018 0.000 1.167 184 L CA -0.920 53.904 54.840 -0.027 0.000 0.917 184 L CB -0.617 41.396 42.059 -0.077 0.000 1.187 184 L HN 0.591 nan 8.230 nan 0.000 0.482 185 C N 2.549 121.888 119.300 0.065 0.000 2.595 185 C HA 0.812 5.272 4.460 0.000 0.000 0.338 185 C C 0.457 175.486 174.990 0.066 0.000 1.219 185 C CA -1.038 58.048 59.018 0.114 0.000 1.811 185 C CB 1.219 29.135 27.740 0.294 0.000 2.313 185 C HN 0.912 nan 8.230 nan 0.000 0.499 208 A N 0.367 123.100 122.820 -0.144 0.000 2.169 208 A HA 0.289 4.609 4.320 0.000 0.000 0.212 208 A C 1.231 178.818 177.584 0.005 0.000 1.153 208 A CA 0.605 52.603 52.037 -0.065 0.000 0.756 208 A CB -0.614 18.346 19.000 -0.067 0.000 0.813 208 A HN 0.681 nan 8.150 nan 0.000 0.471 209 H N -0.520 118.527 119.070 -0.039 0.000 2.499 209 H HA -0.103 4.453 4.556 0.000 0.000 0.321 209 H C -2.207 173.098 175.328 -0.039 0.000 1.026 209 H CA 0.789 56.815 56.048 -0.036 0.000 1.077 209 H CB -1.511 28.229 29.762 -0.037 0.000 1.612 209 H HN 0.483 nan 8.280 nan 0.000 0.374 210 P HA 0.171 nan 4.420 nan 0.000 0.275 210 P C 1.054 178.369 177.300 0.025 0.000 1.266 210 P CA -0.624 62.484 63.100 0.012 0.000 0.793 210 P CB 1.079 32.777 31.700 -0.005 0.000 1.074 211 I N 1.055 121.633 120.570 0.014 0.000 2.752 211 I HA -0.068 4.102 4.170 0.000 0.000 0.289 211 I C 1.192 177.334 176.117 0.042 0.000 1.197 211 I CA 0.506 61.809 61.300 0.006 0.000 1.432 211 I CB -0.070 37.921 38.000 -0.015 0.000 1.359 211 I HN 0.174 nan 8.210 nan 0.000 0.571 212 Q N 8.077 127.893 119.800 0.027 0.000 2.230 212 Q HA 0.255 4.595 4.340 0.000 0.000 0.248 212 Q C -1.659 174.386 176.000 0.075 0.000 0.915 212 Q CA -2.069 53.769 55.803 0.057 0.000 0.900 212 Q CB 0.722 29.480 28.738 0.034 0.000 1.229 212 Q HN 0.305 nan 8.270 nan 0.000 0.439 213 P HA -0.221 nan 4.420 nan 0.000 0.216 213 P C 0.956 178.314 177.300 0.097 0.000 1.150 213 P CA 1.464 64.722 63.100 0.263 0.000 0.843 213 P CB 0.330 32.193 31.700 0.272 0.000 0.787 214 E N -0.294 119.937 120.200 0.051 0.000 2.153 214 E HA -0.207 4.143 4.350 0.000 0.000 0.194 214 E C 1.147 177.730 176.600 -0.029 0.000 0.988 214 E CA 1.254 57.658 56.400 0.008 0.000 0.811 214 E CB -1.190 28.507 29.700 -0.005 0.000 0.746 214 E HN 0.310 nan 8.360 nan 0.000 0.466 215 D N 1.101 121.474 120.400 -0.045 0.000 2.117 215 D HA -0.080 4.560 4.640 0.000 0.000 0.198 215 D C 2.135 178.372 176.300 -0.105 0.000 0.982 215 D CA 0.765 54.721 54.000 -0.075 0.000 0.828 215 D CB -0.220 40.532 40.800 -0.080 0.000 0.967 215 D HN 0.219 nan 8.370 nan 0.000 0.464 216 I N 1.565 122.026 120.570 -0.183 0.000 2.252 216 I HA -0.196 3.974 4.170 0.000 0.000 0.245 216 I C 2.487 178.561 176.117 -0.071 0.000 1.102 216 I CA 0.846 61.993 61.300 -0.255 0.000 1.385 216 I CB -0.347 37.207 38.000 -0.743 0.000 1.064 216 I HN -0.100 nan 8.210 nan 0.000 0.414 217 A N -0.069 122.747 122.820 -0.008 0.000 1.883 217 A HA -0.266 4.054 4.320 0.000 0.000 0.217 217 A C 2.290 179.904 177.584 0.050 0.000 1.186 217 A CA 2.013 54.093 52.037 0.072 0.000 0.624 217 A CB -0.666 18.368 19.000 0.057 0.000 0.822 217 A HN 0.370 nan 8.150 nan 0.000 0.444 218 E N -0.332 119.864 120.200 -0.007 0.000 2.085 218 E HA -0.124 4.226 4.350 0.000 0.000 0.194 218 E C 2.095 178.761 176.600 0.109 0.000 0.994 218 E CA 1.993 58.396 56.400 0.005 0.000 0.801 218 E CB -0.546 29.131 29.700 -0.039 0.000 0.743 218 E HN 0.579 nan 8.360 nan 0.000 0.453 219 T N 0.442 115.039 114.554 0.073 0.000 2.737 219 T HA -0.068 4.282 4.350 0.000 0.000 0.265 219 T C 1.944 176.788 174.700 0.241 0.000 1.038 219 T CA 1.370 63.543 62.100 0.121 0.000 1.144 219 T CB -0.240 68.644 68.868 0.026 0.000 0.866 219 T HN 0.154 nan 8.240 nan 0.000 0.434 220 I N 0.253 120.945 120.570 0.203 0.000 2.226 220 I HA -0.123 4.047 4.170 0.000 0.000 0.245 220 I C 2.156 178.467 176.117 0.323 0.000 1.100 220 I CA 1.286 62.739 61.300 0.254 0.000 1.374 220 I CB -0.433 37.719 38.000 0.253 0.000 1.057 220 I HN 0.132 nan 8.210 nan 0.000 0.413 221 F N 0.778 120.776 119.950 0.079 0.000 2.126 221 F HA -0.284 4.243 4.527 0.000 0.000 0.299 221 F C 2.335 178.157 175.800 0.037 0.000 1.096 221 F CA 1.657 59.543 58.000 -0.189 0.000 1.255 221 F CB -0.454 38.221 39.000 -0.542 0.000 0.997 221 F HN 0.100 nan 8.300 nan 0.000 0.479 222 W N 1.418 122.767 121.300 0.083 0.000 2.358 222 W HA -0.083 4.577 4.660 0.000 0.000 0.303 222 W C 1.020 177.534 176.519 -0.009 0.000 1.208 222 W CA 1.258 58.621 57.345 0.031 0.000 1.274 222 W CB -0.404 29.090 29.460 0.057 0.000 1.138 222 W HN -0.128 nan 8.180 nan 0.000 0.515 226 Q N 1.988 121.584 119.800 -0.340 0.000 2.304 226 Q HA 0.157 4.497 4.340 0.000 0.000 0.301 226 Q C -2.192 173.678 176.000 -0.216 0.000 1.063 226 Q CA -0.461 55.116 55.803 -0.378 0.000 0.947 226 Q CB -0.190 28.302 28.738 -0.410 0.000 1.201 226 Q HN 0.118 nan 8.270 nan 0.000 0.389 227 P HA -0.086 nan 4.420 nan 0.000 0.264 227 P C 0.165 177.421 177.300 -0.075 0.000 1.179 227 P CA 0.447 63.505 63.100 -0.069 0.000 0.763 227 P CB 0.498 32.199 31.700 0.002 0.000 0.806 228 A N 3.879 126.716 122.820 0.028 0.000 1.971 228 A HA -0.267 4.053 4.320 0.000 0.000 0.222 228 A C 1.844 179.447 177.584 0.031 0.000 1.182 228 A CA 2.088 54.144 52.037 0.033 0.000 0.649 228 A CB -1.555 17.480 19.000 0.058 0.000 0.818 228 A HN 0.811 nan 8.150 nan 0.000 0.458 229 H N -1.224 117.828 119.070 -0.030 0.000 2.559 229 H HA 0.247 4.803 4.556 0.000 0.000 0.273 229 H C 0.249 175.559 175.328 -0.030 0.000 1.000 229 H CA 0.374 56.407 56.048 -0.026 0.000 1.195 229 H CB -0.605 29.145 29.762 -0.021 0.000 1.368 229 H HN 0.401 nan 8.280 nan 0.000 0.592 230 L N 1.637 122.608 121.223 -0.419 0.000 2.307 230 L HA 0.286 4.626 4.340 0.000 0.000 0.284 230 L C -0.269 176.488 176.870 -0.189 0.000 1.023 230 L CA -0.612 54.016 54.840 -0.355 0.000 0.810 230 L CB 1.647 43.430 42.059 -0.460 0.000 1.231 230 L HN 0.095 nan 8.230 nan 0.000 0.423 231 N N 3.168 121.795 118.700 -0.122 0.000 2.483 231 N HA 0.403 5.143 4.740 0.000 0.000 0.267 231 N C -0.831 174.646 175.510 -0.056 0.000 0.998 231 N CA -0.490 52.511 53.050 -0.081 0.000 0.918 231 N CB 1.026 39.481 38.487 -0.053 0.000 1.215 231 N HN 0.488 nan 8.380 nan 0.000 0.500 232 I N 3.554 124.094 120.570 -0.051 0.000 2.406 232 I HA 0.024 4.195 4.170 0.000 0.000 0.293 232 I C 0.794 176.920 176.117 0.015 0.000 1.101 232 I CA -0.384 60.918 61.300 0.003 0.000 1.334 232 I CB 0.432 38.454 38.000 0.036 0.000 1.421 232 I HN 0.644 nan 8.210 nan 0.000 0.513 233 N N 3.659 122.368 118.700 0.015 0.000 2.106 233 N HA -0.081 4.659 4.740 0.000 0.000 0.188 233 N C 0.337 175.862 175.510 0.024 0.000 1.029 233 N CA 0.849 53.904 53.050 0.008 0.000 0.848 233 N CB 0.106 38.593 38.487 0.000 0.000 1.007 233 N HN 0.717 nan 8.380 nan 0.000 0.423 234 S N -1.235 114.492 115.700 0.045 0.000 2.552 234 S HA 0.591 5.062 4.470 0.000 0.000 0.272 234 S C -1.274 173.374 174.600 0.081 0.000 1.150 234 S CA -1.027 57.207 58.200 0.056 0.000 0.849 234 S CB 1.713 64.938 63.200 0.041 0.000 1.113 234 S HN 0.090 nan 8.310 nan 0.000 0.458 235 L N 1.339 122.616 121.223 0.088 0.000 2.541 235 L HA 0.565 4.905 4.340 0.000 0.000 0.266 235 L C -1.024 175.902 176.870 0.092 0.000 0.966 235 L CA -0.156 54.741 54.840 0.096 0.000 0.871 235 L CB 1.582 43.709 42.059 0.113 0.000 1.232 235 L HN 0.993 nan 8.230 nan 0.000 0.408 236 E N 5.165 125.431 120.200 0.110 0.000 2.156 236 E HA 0.525 4.875 4.350 0.000 0.000 0.279 236 E C -1.417 175.244 176.600 0.100 0.000 0.965 236 E CA -0.406 56.075 56.400 0.134 0.000 0.789 236 E CB 2.024 31.857 29.700 0.221 0.000 1.098 236 E HN 0.638 nan 8.360 nan 0.000 0.397 240 V N 1.449 121.322 119.914 -0.068 0.000 2.568 240 V HA -0.223 3.897 4.120 0.000 0.000 0.253 240 V C 2.100 178.147 176.094 -0.079 0.000 1.072 240 V CA 3.141 65.399 62.300 -0.071 0.000 1.084 240 V CB -0.430 31.358 31.823 -0.057 0.000 0.676 240 V HN 0.836 nan 8.190 nan 0.000 0.469 241 S N -1.182 114.478 115.700 -0.066 0.000 2.515 241 S HA -0.106 4.364 4.470 0.000 0.000 0.231 241 S C 1.080 175.608 174.600 -0.120 0.000 0.987 241 S CA 0.532 58.691 58.200 -0.068 0.000 0.936 241 S CB -0.228 62.951 63.200 -0.036 0.000 0.766 241 S HN 0.770 nan 8.310 nan 0.000 0.528 242 Q N 1.506 121.204 119.800 -0.171 0.000 2.290 242 Q HA 0.518 4.858 4.340 0.000 0.000 0.259 242 Q C -0.453 175.301 176.000 -0.410 0.000 0.941 242 Q CA -0.439 55.203 55.803 -0.268 0.000 0.912 242 Q CB 1.261 29.835 28.738 -0.273 0.000 1.244 242 Q HN 0.568 nan 8.270 nan 0.000 0.441 243 S N 2.756 118.177 115.700 -0.466 0.000 2.998 243 S HA 0.593 5.063 4.470 0.000 0.000 0.323 243 S C -1.023 173.145 174.600 -0.720 0.000 1.141 243 S CA -0.932 56.885 58.200 -0.639 0.000 0.873 243 S CB 0.882 63.961 63.200 -0.201 0.000 1.315 243 S HN 0.635 nan 8.310 nan 0.000 0.637 244 W N 0.169 121.318 121.300 -0.251 0.000 2.469 244 W HA 0.635 5.295 4.660 0.000 0.000 0.320 244 W C 0.761 177.153 176.519 -0.211 0.000 1.086 244 W CA -0.529 56.645 57.345 -0.284 0.000 1.211 244 W CB 1.782 30.997 29.460 -0.408 0.000 1.298 244 W HN 0.966 nan 8.180 nan 0.000 0.525 245 A N 2.342 125.163 122.820 0.003 0.000 2.081 245 A HA 0.406 4.726 4.320 0.000 0.000 0.214 245 A C 1.286 178.830 177.584 -0.066 0.000 1.158 245 A CA 1.377 53.397 52.037 -0.029 0.000 0.724 245 A CB -0.402 18.583 19.000 -0.026 0.000 0.826 245 A HN 1.061 nan 8.150 nan 0.000 0.463 246 G N -1.140 107.568 108.800 -0.154 0.000 2.503 246 G HA2 -0.150 3.810 3.960 0.000 0.000 0.235 246 G HA3 -0.150 3.810 3.960 0.000 0.000 0.235 246 G C -0.215 174.418 174.900 -0.444 0.000 1.179 246 G CA -0.136 44.699 45.100 -0.442 0.000 0.944 246 G HN 0.558 nan 8.290 nan 0.000 0.580 247 F N 1.633 121.627 119.950 0.074 0.000 2.470 247 F HA 0.745 5.272 4.527 0.000 0.000 0.329 247 F C 0.839 176.683 175.800 0.072 0.000 1.072 247 F CA -0.165 57.881 58.000 0.077 0.000 0.989 247 F CB 2.224 41.262 39.000 0.063 0.000 1.193 247 F HN 0.814 nan 8.300 nan 0.000 0.481 248 A N 2.939 125.928 122.820 0.281 0.000 2.337 248 A HA 0.816 5.136 4.320 0.000 0.000 0.329 248 A C -1.085 176.604 177.584 0.176 0.000 1.146 248 A CA -0.614 51.537 52.037 0.190 0.000 0.800 248 A CB 0.695 19.792 19.000 0.162 0.000 1.220 248 A HN 0.560 nan 8.150 nan 0.000 0.472 249 I N 3.279 123.932 120.570 0.138 0.000 2.418 249 I HA 0.334 4.504 4.170 0.000 0.000 0.287 249 I C 0.042 176.231 176.117 0.120 0.000 1.008 249 I CA -0.152 61.218 61.300 0.116 0.000 1.104 249 I CB 0.989 39.035 38.000 0.077 0.000 1.264 249 I HN 0.795 nan 8.210 nan 0.000 0.438 250 H N 0.000 119.099 119.070 0.049 0.000 2.539 250 H HA 0.000 4.556 4.556 0.000 0.000 0.296 250 H CA 0.000 56.073 56.048 0.041 0.000 1.023 250 H CB 0.000 29.788 29.762 0.044 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496