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 3h0g_1_Q DATA FIRST_RESID 4 DATA SEQUENCE EEKNIVRVFR AWKTAHQLVH DRGYGVSQAE LDLTLDQFKA MHCGMGRNLD DATA SEQUENCE RTTLSFYAKP SNDSNKGTIY IEFAKEPSVG IKEMRTFVHT LGDHNHKTGI DATA SEQUENCE LIYANSMTPS AAKIIATVTG QFTIETFQES DLIVNITHHE LVPKHILLSP DATA SEQUENCE DEKKELLDRY KLRETQLPRI QLADPVARYL GLKRGEVVKI VRRSETSGRY DATA SEQUENCE NSYRICA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.013 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 5 E N 2.674 122.864 120.200 -0.016 0.000 2.773 5 E HA 0.063 4.413 4.350 -0.000 0.000 0.302 5 E C 0.503 177.094 176.600 -0.015 0.000 1.574 5 E CA 0.081 56.471 56.400 -0.018 0.000 1.775 5 E CB 0.022 29.708 29.700 -0.023 0.000 1.413 5 E HN 0.147 nan 8.360 nan 0.000 0.471 6 K N 0.536 120.930 120.400 -0.011 0.000 2.116 6 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 6 K C 1.190 177.788 176.600 -0.004 0.000 1.052 6 K CA 0.592 56.874 56.287 -0.007 0.000 0.952 6 K CB 0.182 32.678 32.500 -0.006 0.000 0.729 6 K HN 0.165 nan 8.250 nan 0.000 0.446 7 N N 1.601 120.297 118.700 -0.008 0.000 2.521 7 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 7 N C 1.764 177.267 175.510 -0.012 0.000 1.146 7 N CA 0.712 53.757 53.050 -0.009 0.000 0.893 7 N CB -0.110 38.370 38.487 -0.012 0.000 0.975 7 N HN 0.426 nan 8.380 nan 0.000 0.451 8 I N -2.587 117.978 120.570 -0.008 0.000 2.364 8 I HA -0.010 4.160 4.170 -0.000 0.000 0.241 8 I C 1.676 177.816 176.117 0.038 0.000 1.082 8 I CA 0.500 61.800 61.300 -0.000 0.000 1.401 8 I CB -0.621 37.371 38.000 -0.013 0.000 1.126 8 I HN -0.238 nan 8.210 nan 0.000 0.429 9 V N 1.593 121.526 119.914 0.032 0.000 2.568 9 V HA -0.213 3.906 4.120 -0.000 0.000 0.253 9 V C 2.747 178.887 176.094 0.077 0.000 1.072 9 V CA 2.126 64.457 62.300 0.051 0.000 1.084 9 V CB -1.323 30.504 31.823 0.007 0.000 0.676 9 V HN 0.482 nan 8.190 nan 0.000 0.469 10 R N -0.146 120.378 120.500 0.039 0.000 2.339 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 10 R C 1.425 177.732 176.300 0.011 0.000 1.018 10 R CA 0.704 56.820 56.100 0.028 0.000 1.036 10 R CB 0.125 30.430 30.300 0.009 0.000 0.899 10 R HN 0.507 nan 8.270 nan 0.000 0.473 11 V N -0.492 119.420 119.914 -0.003 0.000 3.570 11 V HA -0.039 4.081 4.120 -0.000 0.000 0.257 11 V C 1.378 177.367 176.094 -0.175 0.000 1.272 11 V CA 0.067 62.322 62.300 -0.076 0.000 1.079 11 V CB -0.353 31.385 31.823 -0.143 0.000 0.829 11 V HN 0.239 nan 8.190 nan 0.000 0.454 12 F N 2.445 122.187 119.950 -0.347 0.000 2.147 12 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 12 F C 2.257 177.854 175.800 -0.338 0.000 1.084 12 F CA 1.827 59.432 58.000 -0.658 0.000 1.268 12 F CB -0.146 38.631 39.000 -0.371 0.000 1.009 12 F HN -0.011 nan 8.300 nan 0.000 0.486 13 R N -0.008 120.360 120.500 -0.220 0.000 2.316 13 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 13 R C 1.812 178.047 176.300 -0.109 0.000 1.029 13 R CA 0.550 56.524 56.100 -0.209 0.000 1.018 13 R CB -0.440 29.834 30.300 -0.044 0.000 0.888 13 R HN 0.350 nan 8.270 nan 0.000 0.471 14 A N -0.845 121.964 122.820 -0.019 0.000 2.259 14 A HA -0.036 4.284 4.320 -0.000 0.000 0.208 14 A C 0.548 178.336 177.584 0.340 0.000 1.201 14 A CA 0.118 52.266 52.037 0.185 0.000 0.824 14 A CB -0.197 19.037 19.000 0.389 0.000 0.838 14 A HN 0.365 nan 8.150 nan 0.000 0.485 15 W N -0.718 120.474 121.300 -0.180 0.000 2.714 15 W HA 0.343 5.003 4.660 -0.000 0.000 0.353 15 W C 1.287 177.703 176.519 -0.171 0.000 0.999 15 W CA -0.280 57.007 57.345 -0.098 0.000 1.629 15 W CB 0.560 29.854 29.460 -0.276 0.000 1.106 15 W HN 0.163 nan 8.180 nan 0.000 0.545 16 K N -0.902 119.465 120.400 -0.055 0.000 2.358 16 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 16 K C 1.246 177.840 176.600 -0.010 0.000 1.025 16 K CA 0.496 56.749 56.287 -0.057 0.000 1.104 16 K CB 0.758 33.182 32.500 -0.127 0.000 0.855 16 K HN -0.200 nan 8.250 nan 0.000 0.531 17 T N -0.763 113.774 114.554 -0.029 0.000 3.182 17 T HA 0.396 4.745 4.350 -0.000 0.000 0.277 17 T C 0.369 174.979 174.700 -0.150 0.000 1.013 17 T CA 0.261 62.323 62.100 -0.064 0.000 0.900 17 T CB 0.378 69.193 68.868 -0.088 0.000 1.098 17 T HN 0.203 nan 8.240 nan 0.000 0.543 18 A N -0.293 122.442 122.820 -0.140 0.000 1.749 18 A HA 0.310 4.630 4.320 -0.000 0.000 0.187 18 A C 1.293 178.678 177.584 -0.332 0.000 1.742 18 A CA 0.168 52.029 52.037 -0.293 0.000 1.133 18 A CB -0.365 18.411 19.000 -0.374 0.000 0.996 18 A HN 0.442 nan 8.150 nan 0.000 0.585 19 H N 0.852 119.718 119.070 -0.340 0.000 2.456 19 H HA -0.020 4.536 4.556 -0.000 0.000 0.296 19 H C 2.087 177.356 175.328 -0.098 0.000 1.079 19 H CA 1.826 57.718 56.048 -0.261 0.000 1.322 19 H CB 0.044 29.643 29.762 -0.271 0.000 1.388 19 H HN 0.543 nan 8.280 nan 0.000 0.538 20 Q N 0.054 119.875 119.800 0.034 0.000 2.079 20 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 20 Q C 0.741 176.732 176.000 -0.015 0.000 0.974 20 Q CA 0.419 56.244 55.803 0.037 0.000 0.840 20 Q CB -0.051 28.729 28.738 0.070 0.000 0.898 20 Q HN 0.407 nan 8.270 nan 0.000 0.430 21 L N 1.705 122.847 121.223 -0.136 0.000 2.505 21 L HA -0.053 4.287 4.340 -0.000 0.000 0.275 21 L C -0.015 176.735 176.870 -0.199 0.000 1.264 21 L CA -0.087 54.557 54.840 -0.326 0.000 1.148 21 L CB 0.076 41.803 42.059 -0.554 0.000 1.377 21 L HN 0.013 nan 8.230 nan 0.000 0.442 22 V N 2.102 122.010 119.914 -0.010 0.000 3.742 22 V HA 0.084 4.204 4.120 -0.000 0.000 0.178 22 V C -0.701 175.595 176.094 0.337 0.000 1.450 22 V CA -0.014 62.391 62.300 0.176 0.000 1.165 22 V CB 0.635 32.610 31.823 0.253 0.000 1.156 22 V HN 0.812 nan 8.190 nan 0.000 0.565 23 H N -0.224 118.883 119.070 0.062 0.000 2.809 23 H HA 0.450 5.006 4.556 -0.000 0.000 0.268 23 H C -0.381 174.989 175.328 0.069 0.000 1.403 23 H CA -0.170 55.920 56.048 0.070 0.000 1.564 23 H CB 0.141 29.942 29.762 0.064 0.000 1.834 23 H HN 0.300 nan 8.280 nan 0.000 0.613 24 D N 1.330 121.748 120.400 0.030 0.000 3.996 24 D HA -0.309 4.331 4.640 -0.000 0.000 0.140 24 D C 1.752 178.135 176.300 0.139 0.000 0.829 24 D CA 1.926 55.995 54.000 0.116 0.000 1.111 24 D CB -0.449 40.429 40.800 0.130 0.000 0.516 24 D HN 0.543 nan 8.370 nan 0.000 0.517 25 R N 0.809 121.402 120.500 0.155 0.000 2.151 25 R HA 0.187 4.527 4.340 -0.000 0.000 0.220 25 R C 1.890 178.243 176.300 0.089 0.000 1.120 25 R CA 2.139 58.326 56.100 0.145 0.000 0.882 25 R CB -0.603 29.848 30.300 0.253 0.000 0.806 25 R HN 0.642 nan 8.270 nan 0.000 0.440 26 G N -2.760 106.088 108.800 0.079 0.000 4.589 26 G HA2 0.002 3.962 3.960 -0.000 0.000 0.218 26 G HA3 0.002 3.962 3.960 -0.000 0.000 0.218 26 G C -0.416 174.400 174.900 -0.141 0.000 0.678 26 G CA -0.644 44.429 45.100 -0.045 0.000 0.859 26 G HN 0.099 nan 8.290 nan 0.000 0.650 27 Y N 0.689 120.974 120.300 -0.025 0.000 2.188 27 Y HA 0.491 5.041 4.550 -0.000 0.000 0.360 27 Y C 1.346 177.131 175.900 -0.191 0.000 1.324 27 Y CA 0.740 58.799 58.100 -0.069 0.000 1.726 27 Y CB 0.632 39.062 38.460 -0.049 0.000 1.536 27 Y HN 0.104 nan 8.280 nan 0.000 0.628 28 G N 0.040 108.856 108.800 0.027 0.000 2.502 28 G HA2 0.560 4.519 3.960 -0.000 0.000 0.311 28 G HA3 0.560 4.519 3.960 -0.000 0.000 0.311 28 G C -1.793 173.049 174.900 -0.097 0.000 1.270 28 G CA -0.396 44.635 45.100 -0.115 0.000 0.948 28 G HN 0.388 nan 8.290 nan 0.000 0.487 29 V N 1.440 121.257 119.914 -0.163 0.000 2.876 29 V HA 0.584 4.704 4.120 -0.000 0.000 0.312 29 V C 0.358 176.458 176.094 0.011 0.000 1.085 29 V CA -0.990 61.290 62.300 -0.033 0.000 0.945 29 V CB 2.284 34.140 31.823 0.054 0.000 1.017 29 V HN 0.980 nan 8.190 nan 0.000 0.428 30 S N 2.501 118.221 115.700 0.034 0.000 2.505 30 S HA 0.187 4.657 4.470 -0.000 0.000 0.276 30 S C 0.570 175.215 174.600 0.075 0.000 1.274 30 S CA -0.419 57.806 58.200 0.042 0.000 1.053 30 S CB 0.885 64.099 63.200 0.023 0.000 0.919 30 S HN 0.727 nan 8.310 nan 0.000 0.490 31 Q N 2.070 121.918 119.800 0.079 0.000 2.576 31 Q HA -0.109 4.231 4.340 -0.000 0.000 0.218 31 Q C 2.025 178.069 176.000 0.073 0.000 0.983 31 Q CA 1.037 56.893 55.803 0.088 0.000 0.920 31 Q CB -0.392 28.393 28.738 0.078 0.000 0.973 31 Q HN 0.981 nan 8.270 nan 0.000 0.528 32 A N 1.100 123.959 122.820 0.064 0.000 1.930 32 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 32 A C 1.502 179.135 177.584 0.081 0.000 1.176 32 A CA 0.707 52.782 52.037 0.063 0.000 0.632 32 A CB 0.047 19.076 19.000 0.047 0.000 0.819 32 A HN 0.265 nan 8.150 nan 0.000 0.445 33 E N -0.427 119.824 120.200 0.085 0.000 2.463 33 E HA 0.159 4.509 4.350 -0.000 0.000 0.191 33 E C 0.624 177.279 176.600 0.093 0.000 1.083 33 E CA 0.009 56.466 56.400 0.095 0.000 0.872 33 E CB 0.006 29.735 29.700 0.049 0.000 0.966 33 E HN 0.608 nan 8.360 nan 0.000 0.491 34 L N -0.270 121.011 121.223 0.096 0.000 2.749 34 L HA 0.151 4.491 4.340 -0.000 0.000 0.242 34 L C 0.337 177.253 176.870 0.078 0.000 1.103 34 L CA 0.084 54.978 54.840 0.089 0.000 0.906 34 L CB 0.626 42.743 42.059 0.096 0.000 1.228 34 L HN -0.116 nan 8.230 nan 0.000 0.517 35 D N 1.135 121.587 120.400 0.086 0.000 2.894 35 D HA 0.310 4.950 4.640 -0.000 0.000 0.273 35 D C -0.060 176.310 176.300 0.116 0.000 1.328 35 D CA 0.121 54.172 54.000 0.086 0.000 0.845 35 D CB 0.549 41.389 40.800 0.067 0.000 1.072 35 D HN 0.085 nan 8.370 nan 0.000 0.484 36 L N 1.566 122.882 121.223 0.155 0.000 2.278 36 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 36 L C 1.256 178.345 176.870 0.364 0.000 1.072 36 L CA -0.290 54.688 54.840 0.230 0.000 0.819 36 L CB 0.699 42.915 42.059 0.261 0.000 1.176 36 L HN 0.042 nan 8.230 nan 0.000 0.435 37 T N -0.272 114.419 114.554 0.229 0.000 2.732 37 T HA 0.252 4.602 4.350 -0.000 0.000 0.287 37 T C 1.521 176.148 174.700 -0.120 0.000 0.993 37 T CA -0.742 61.437 62.100 0.132 0.000 0.966 37 T CB 0.803 69.692 68.868 0.035 0.000 1.047 37 T HN 0.414 nan 8.240 nan 0.000 0.527 38 L N -0.020 120.960 121.223 -0.405 0.000 2.043 38 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 38 L C 2.116 178.727 176.870 -0.433 0.000 1.075 38 L CA 1.577 55.941 54.840 -0.793 0.000 0.752 38 L CB -0.642 41.146 42.059 -0.452 0.000 0.891 38 L HN 0.617 nan 8.230 nan 0.000 0.432 39 D N -1.272 119.010 120.400 -0.197 0.000 2.327 39 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 39 D C 2.231 178.509 176.300 -0.037 0.000 0.989 39 D CA 0.439 54.377 54.000 -0.103 0.000 0.873 39 D CB 0.036 40.788 40.800 -0.079 0.000 0.955 39 D HN 0.306 nan 8.370 nan 0.000 0.515 40 Q N -0.573 119.235 119.800 0.013 0.000 2.291 40 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 40 Q C 1.507 177.582 176.000 0.125 0.000 0.970 40 Q CA 0.556 56.397 55.803 0.064 0.000 0.876 40 Q CB -0.008 28.788 28.738 0.098 0.000 0.935 40 Q HN 0.259 nan 8.270 nan 0.000 0.455 41 F N 1.373 121.326 119.950 0.004 0.000 2.187 41 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 41 F C 1.602 177.416 175.800 0.023 0.000 1.091 41 F CA 1.191 59.209 58.000 0.031 0.000 1.308 41 F CB 0.070 39.166 39.000 0.160 0.000 1.030 41 F HN -0.208 nan 8.300 nan 0.000 0.487 42 K N 0.384 120.628 120.400 -0.260 0.000 2.283 42 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 42 K C 2.230 178.713 176.600 -0.195 0.000 1.048 42 K CA 0.842 56.932 56.287 -0.328 0.000 0.948 42 K CB -0.394 31.991 32.500 -0.192 0.000 0.742 42 K HN 0.342 nan 8.250 nan 0.000 0.458 43 A N 1.382 124.131 122.820 -0.119 0.000 1.835 43 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 43 A C 2.086 179.608 177.584 -0.104 0.000 1.199 43 A CA 1.530 53.517 52.037 -0.083 0.000 0.615 43 A CB -0.413 18.561 19.000 -0.043 0.000 0.838 43 A HN 0.102 nan 8.150 nan 0.000 0.444 44 M N 0.265 119.790 119.600 -0.127 0.000 2.202 44 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 44 M C 0.320 176.421 176.300 -0.330 0.000 1.063 44 M CA 0.973 56.150 55.300 -0.206 0.000 1.097 44 M CB -0.498 31.966 32.600 -0.226 0.000 1.382 44 M HN 0.357 nan 8.290 nan 0.000 0.413 45 H N -1.362 117.570 119.070 -0.230 0.000 2.556 45 H HA 0.274 4.830 4.556 -0.000 0.000 0.310 45 H C -0.658 174.551 175.328 -0.198 0.000 1.057 45 H CA -0.678 55.226 56.048 -0.240 0.000 1.264 45 H CB 1.049 30.537 29.762 -0.457 0.000 1.404 45 H HN 0.182 nan 8.280 nan 0.000 0.462 46 C N 4.354 123.637 119.300 -0.028 0.000 2.225 46 C HA 0.646 5.106 4.460 -0.000 0.000 0.328 46 C C 0.701 175.674 174.990 -0.029 0.000 1.187 46 C CA -0.290 58.706 59.018 -0.037 0.000 1.665 46 C CB -1.394 26.330 27.740 -0.026 0.000 2.253 46 C HN 0.909 nan 8.230 nan 0.000 0.497 47 G N 6.703 115.473 108.800 -0.050 0.000 2.478 47 G HA2 0.410 4.370 3.960 -0.000 0.000 0.317 47 G HA3 0.410 4.370 3.960 -0.000 0.000 0.317 47 G C 0.422 175.298 174.900 -0.039 0.000 1.259 47 G CA -0.428 44.644 45.100 -0.046 0.000 0.933 47 G HN 1.018 nan 8.290 nan 0.000 0.478 48 M N 2.812 122.396 119.600 -0.027 0.000 3.446 48 M HA -0.207 4.272 4.480 -0.000 0.000 0.274 48 M C 1.613 177.897 176.300 -0.028 0.000 0.990 48 M CA 2.788 58.075 55.300 -0.023 0.000 1.024 48 M CB -0.876 31.714 32.600 -0.017 0.000 1.308 48 M HN 0.602 nan 8.290 nan 0.000 0.564 49 G N -1.374 107.407 108.800 -0.032 0.000 2.394 49 G HA2 0.244 4.203 3.960 -0.000 0.000 0.256 49 G HA3 0.244 4.203 3.960 -0.000 0.000 0.256 49 G C 0.452 175.326 174.900 -0.043 0.000 1.504 49 G CA 0.687 45.767 45.100 -0.034 0.000 1.051 49 G HN 0.822 nan 8.290 nan 0.000 0.550 50 R N -3.094 117.378 120.500 -0.047 0.000 3.694 50 R HA -0.186 4.154 4.340 -0.000 0.000 0.137 50 R C 1.360 177.634 176.300 -0.043 0.000 0.662 50 R CA 1.236 57.312 56.100 -0.040 0.000 1.054 50 R CB -1.438 28.843 30.300 -0.031 0.000 0.853 50 R HN 0.554 nan 8.270 nan 0.000 0.612 51 N N 0.887 119.565 118.700 -0.038 0.000 1.862 51 N HA 0.243 4.983 4.740 -0.000 0.000 0.179 51 N C -0.168 175.316 175.510 -0.043 0.000 1.263 51 N CA 0.089 53.116 53.050 -0.038 0.000 1.036 51 N CB -0.539 37.932 38.487 -0.028 0.000 1.292 51 N HN 0.410 nan 8.380 nan 0.000 0.382 52 L N 2.155 123.358 121.223 -0.034 0.000 4.334 52 L HA -0.259 4.081 4.340 -0.000 0.000 0.541 52 L C -0.526 176.316 176.870 -0.047 0.000 0.922 52 L CA 0.715 55.536 54.840 -0.032 0.000 0.656 52 L CB -0.173 41.873 42.059 -0.023 0.000 0.770 52 L HN 0.403 nan 8.230 nan 0.000 1.020 53 D N 4.155 124.520 120.400 -0.058 0.000 2.970 53 D HA 0.249 4.889 4.640 -0.000 0.000 0.236 53 D C 1.021 177.278 176.300 -0.072 0.000 1.415 53 D CA 0.073 54.020 54.000 -0.088 0.000 1.279 53 D CB 0.135 40.863 40.800 -0.121 0.000 0.932 53 D HN 0.532 nan 8.370 nan 0.000 0.216 54 R N -0.472 119.977 120.500 -0.086 0.000 3.431 54 R HA -0.294 4.046 4.340 -0.000 0.000 0.613 54 R C 0.625 176.914 176.300 -0.018 0.000 0.241 54 R CA 1.921 57.987 56.100 -0.057 0.000 1.888 54 R CB -1.661 28.624 30.300 -0.024 0.000 0.832 54 R HN 0.510 nan 8.270 nan 0.000 0.633 55 T N -3.636 110.930 114.554 0.020 0.000 14.212 55 T HA -0.214 4.136 4.350 -0.000 0.000 0.419 55 T C 0.496 175.239 174.700 0.072 0.000 1.442 55 T CA 0.881 63.013 62.100 0.053 0.000 2.332 55 T CB -1.103 67.808 68.868 0.071 0.000 2.754 55 T HN 0.737 nan 8.240 nan 0.000 0.210 56 T N 1.705 116.311 114.554 0.086 0.000 3.374 56 T HA 0.524 4.874 4.350 -0.000 0.000 0.267 56 T C -0.534 174.163 174.700 -0.005 0.000 0.996 56 T CA -0.316 61.813 62.100 0.049 0.000 0.977 56 T CB -0.427 68.466 68.868 0.043 0.000 1.149 56 T HN 0.361 nan 8.240 nan 0.000 0.517 57 L N 4.180 125.461 121.223 0.097 0.000 2.704 57 L HA 0.360 4.700 4.340 -0.000 0.000 0.279 57 L C -0.130 176.937 176.870 0.329 0.000 1.147 57 L CA 0.694 55.674 54.840 0.233 0.000 0.994 57 L CB -1.063 41.040 42.059 0.074 0.000 1.332 57 L HN 0.584 nan 8.230 nan 0.000 0.471 58 S N 2.287 118.034 115.700 0.079 0.000 2.954 58 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 58 S C -0.764 173.540 174.600 -0.494 0.000 0.547 58 S CA -1.044 57.075 58.200 -0.136 0.000 0.610 58 S CB -1.214 61.914 63.200 -0.120 0.000 0.821 58 S HN 0.218 nan 8.310 nan 0.000 0.643 59 F N 1.497 121.347 119.950 -0.167 0.000 2.846 59 F HA 0.914 5.440 4.527 -0.000 0.000 0.388 59 F C 0.360 175.940 175.800 -0.368 0.000 1.259 59 F CA -1.010 56.908 58.000 -0.137 0.000 1.118 59 F CB 0.712 39.683 39.000 -0.048 0.000 1.512 59 F HN 0.786 nan 8.300 nan 0.000 0.502 60 Y N -0.361 120.001 120.300 0.103 0.000 2.833 60 Y HA 0.944 5.494 4.550 -0.000 0.000 0.319 60 Y C -0.933 174.964 175.900 -0.005 0.000 1.254 60 Y CA -1.689 56.429 58.100 0.030 0.000 1.138 60 Y CB 0.997 39.654 38.460 0.329 0.000 1.352 60 Y HN 0.656 nan 8.280 nan 0.000 0.546 61 A N 0.509 123.438 122.820 0.181 0.000 2.597 61 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 61 A C -1.854 175.871 177.584 0.236 0.000 1.057 61 A CA -1.223 50.853 52.037 0.065 0.000 0.674 61 A CB 1.614 20.557 19.000 -0.095 0.000 1.278 61 A HN 0.707 nan 8.150 nan 0.000 0.416 62 K N 0.480 121.008 120.400 0.213 0.000 2.281 62 K HA 0.754 5.074 4.320 -0.000 0.000 0.242 62 K C -2.797 173.953 176.600 0.251 0.000 0.971 62 K CA -1.838 54.603 56.287 0.257 0.000 0.834 62 K CB 2.231 34.842 32.500 0.186 0.000 1.181 62 K HN 0.451 nan 8.250 nan 0.000 0.435 63 P HA 0.241 nan 4.420 nan 0.000 0.289 63 P C -0.546 176.730 177.300 -0.040 0.000 1.300 63 P CA -0.559 62.526 63.100 -0.025 0.000 0.828 63 P CB 1.498 33.040 31.700 -0.263 0.000 1.235 64 S N -0.563 115.084 115.700 -0.090 0.000 2.589 64 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 64 S C 1.225 175.790 174.600 -0.058 0.000 1.051 64 S CA 0.101 58.269 58.200 -0.054 0.000 0.978 64 S CB -0.820 62.351 63.200 -0.048 0.000 0.929 64 S HN 0.305 nan 8.310 nan 0.000 0.523 65 N N 2.519 121.163 118.700 -0.093 0.000 2.678 65 N HA -0.006 4.734 4.740 -0.000 0.000 0.199 65 N C 0.248 175.725 175.510 -0.054 0.000 1.353 65 N CA 1.030 54.034 53.050 -0.077 0.000 0.916 65 N CB -0.600 37.821 38.487 -0.109 0.000 1.057 65 N HN 0.352 nan 8.380 nan 0.000 0.449 66 D N -1.364 119.012 120.400 -0.041 0.000 4.450 66 D HA -0.323 4.317 4.640 -0.000 0.000 0.209 66 D C 0.845 177.132 176.300 -0.023 0.000 0.603 66 D CA 2.270 56.257 54.000 -0.023 0.000 1.127 66 D CB -1.567 39.223 40.800 -0.016 0.000 0.621 66 D HN 0.460 nan 8.370 nan 0.000 0.431 67 S N 0.592 116.279 115.700 -0.022 0.000 2.375 67 S HA 0.164 4.634 4.470 -0.000 0.000 0.231 67 S C 1.131 175.715 174.600 -0.028 0.000 1.319 67 S CA 1.089 59.278 58.200 -0.019 0.000 0.983 67 S CB 0.280 63.470 63.200 -0.016 0.000 0.889 67 S HN 0.592 nan 8.310 nan 0.000 0.489 68 N N 0.510 119.194 118.700 -0.026 0.000 2.624 68 N HA -0.266 4.474 4.740 -0.000 0.000 0.222 68 N C 0.059 175.555 175.510 -0.024 0.000 0.908 68 N CA 2.509 55.541 53.050 -0.030 0.000 1.919 68 N CB -1.814 36.647 38.487 -0.044 0.000 0.893 68 N HN 1.198 nan 8.380 nan 0.000 0.549 69 K N -2.207 118.184 120.400 -0.015 0.000 2.598 69 K HA -0.169 4.151 4.320 -0.000 0.000 0.593 69 K C 0.619 177.239 176.600 0.033 0.000 2.574 69 K CA 1.510 57.804 56.287 0.013 0.000 1.992 69 K CB -1.173 31.334 32.500 0.013 0.000 2.737 69 K HN 0.404 nan 8.250 nan 0.000 0.172 70 G N 0.195 109.056 108.800 0.102 0.000 2.485 70 G HA2 0.404 4.364 3.960 -0.000 0.000 0.192 70 G HA3 0.404 4.364 3.960 -0.000 0.000 0.192 70 G C -0.208 174.824 174.900 0.220 0.000 1.368 70 G CA 0.758 45.934 45.100 0.127 0.000 0.685 70 G HN 1.143 nan 8.290 nan 0.000 0.608 71 T N -0.369 114.375 114.554 0.317 0.000 2.831 71 T HA 0.469 4.819 4.350 -0.000 0.000 0.333 71 T C -2.093 172.812 174.700 0.341 0.000 1.684 71 T CA -0.376 61.979 62.100 0.425 0.000 1.049 71 T CB 1.268 70.365 68.868 0.382 0.000 1.518 71 T HN 0.839 nan 8.240 nan 0.000 0.491 72 I N 1.108 121.744 120.570 0.111 0.000 2.693 72 I HA 0.817 4.987 4.170 -0.000 0.000 0.303 72 I C -1.440 174.609 176.117 -0.113 0.000 1.025 72 I CA -1.348 59.885 61.300 -0.113 0.000 1.086 72 I CB 1.439 39.140 38.000 -0.498 0.000 1.268 72 I HN 0.647 nan 8.210 nan 0.000 0.440 73 Y N 5.584 125.685 120.300 -0.332 0.000 2.332 73 Y HA 0.648 5.198 4.550 -0.000 0.000 0.326 73 Y C -0.326 175.403 175.900 -0.286 0.000 0.978 73 Y CA -1.528 56.351 58.100 -0.369 0.000 1.205 73 Y CB 1.324 39.433 38.460 -0.585 0.000 1.131 73 Y HN 0.679 nan 8.280 nan 0.000 0.462 74 I N 2.778 122.954 120.570 -0.657 0.000 2.452 74 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 74 I C -0.450 175.191 176.117 -0.794 0.000 1.079 74 I CA -0.101 60.798 61.300 -0.667 0.000 1.387 74 I CB 1.081 38.657 38.000 -0.706 0.000 1.404 74 I HN 0.677 nan 8.210 nan 0.000 0.522 75 E N 5.393 125.262 120.200 -0.552 0.000 2.313 75 E HA 0.353 4.703 4.350 -0.000 0.000 0.280 75 E C -0.959 175.491 176.600 -0.252 0.000 0.898 75 E CA -0.589 55.596 56.400 -0.358 0.000 0.803 75 E CB 1.396 31.023 29.700 -0.122 0.000 1.286 75 E HN 0.579 nan 8.360 nan 0.000 0.401 76 F N 2.218 122.118 119.950 -0.083 0.000 2.052 76 F HA 0.229 4.756 4.527 -0.000 0.000 0.276 76 F C 1.658 177.414 175.800 -0.073 0.000 1.364 76 F CA 1.221 59.197 58.000 -0.039 0.000 1.127 76 F CB 0.057 39.062 39.000 0.009 0.000 1.266 76 F HN 0.619 nan 8.300 nan 0.000 0.560 77 A N -1.168 121.779 122.820 0.211 0.000 1.848 77 A HA 0.251 4.571 4.320 -0.000 0.000 0.184 77 A C 1.174 178.737 177.584 -0.034 0.000 1.946 77 A CA -0.153 51.888 52.037 0.006 0.000 1.093 77 A CB 0.016 19.040 19.000 0.039 0.000 1.014 77 A HN 0.252 nan 8.150 nan 0.000 0.638 78 K N 1.926 122.329 120.400 0.006 0.000 2.500 78 K HA 0.199 4.519 4.320 -0.000 0.000 0.206 78 K C -0.686 175.923 176.600 0.015 0.000 1.034 78 K CA 0.045 56.343 56.287 0.019 0.000 1.179 78 K CB 0.185 32.667 32.500 -0.031 0.000 0.884 78 K HN 0.582 nan 8.250 nan 0.000 0.493 79 E N 2.486 122.689 120.200 0.005 0.000 2.292 79 E HA 0.053 4.403 4.350 -0.000 0.000 0.265 79 E C -2.307 174.314 176.600 0.034 0.000 1.093 79 E CA -1.654 54.754 56.400 0.013 0.000 0.922 79 E CB 0.101 29.803 29.700 0.003 0.000 1.001 79 E HN 0.024 nan 8.360 nan 0.000 0.444 80 P HA -0.126 nan 4.420 nan 0.000 0.270 80 P C -0.587 176.752 177.300 0.066 0.000 1.216 80 P CA 0.201 63.337 63.100 0.059 0.000 0.788 80 P CB 0.424 32.149 31.700 0.041 0.000 0.883 81 S N -1.391 114.366 115.700 0.094 0.000 3.697 81 S HA -0.061 4.409 4.470 -0.000 0.000 0.569 81 S C -0.436 174.186 174.600 0.036 0.000 0.803 81 S CA 0.271 58.518 58.200 0.079 0.000 1.299 81 S CB -1.027 62.204 63.200 0.051 0.000 1.561 81 S HN 0.327 nan 8.310 nan 0.000 0.611 82 V N 1.928 121.837 119.914 -0.008 0.000 2.733 82 V HA 0.902 5.022 4.120 -0.000 0.000 0.306 82 V C 0.367 176.356 176.094 -0.175 0.000 1.084 82 V CA 0.035 62.282 62.300 -0.087 0.000 0.905 82 V CB 1.931 33.690 31.823 -0.106 0.000 1.010 82 V HN 1.749 nan 8.190 nan 0.000 0.424 83 G N 3.742 112.475 108.800 -0.112 0.000 2.486 83 G HA2 0.019 3.978 3.960 -0.000 0.000 0.220 83 G HA3 0.019 3.978 3.960 -0.000 0.000 0.220 83 G C 0.015 174.901 174.900 -0.023 0.000 1.313 83 G CA -0.227 44.844 45.100 -0.049 0.000 1.187 83 G HN 1.095 nan 8.290 nan 0.000 0.599 84 I N -0.686 119.880 120.570 -0.008 0.000 2.361 84 I HA -0.012 4.158 4.170 -0.000 0.000 0.251 84 I C 1.723 177.869 176.117 0.048 0.000 1.133 84 I CA 1.105 62.414 61.300 0.014 0.000 1.413 84 I CB -0.248 37.759 38.000 0.011 0.000 1.073 84 I HN 0.332 nan 8.210 nan 0.000 0.424 85 K N 1.345 121.775 120.400 0.050 0.000 2.836 85 K HA 0.071 4.391 4.320 -0.000 0.000 0.236 85 K C 0.646 177.326 176.600 0.133 0.000 1.015 85 K CA 0.298 56.632 56.287 0.079 0.000 1.194 85 K CB -0.001 32.535 32.500 0.059 0.000 1.002 85 K HN 0.507 nan 8.250 nan 0.000 0.479 86 E N -1.160 119.135 120.200 0.157 0.000 2.371 86 E HA 0.039 4.389 4.350 -0.000 0.000 0.174 86 E C 0.738 177.490 176.600 0.253 0.000 0.913 86 E CA 0.053 56.592 56.400 0.232 0.000 1.371 86 E CB 0.412 30.122 29.700 0.017 0.000 1.791 86 E HN 0.041 nan 8.360 nan 0.000 0.765 87 M N 0.774 120.466 119.600 0.153 0.000 2.257 87 M HA 0.150 4.630 4.480 -0.000 0.000 0.229 87 M C 2.127 178.503 176.300 0.127 0.000 1.199 87 M CA 1.388 56.748 55.300 0.100 0.000 1.186 87 M CB -1.235 31.372 32.600 0.012 0.000 1.164 87 M HN 0.092 nan 8.290 nan 0.000 0.456 88 R N -0.925 119.618 120.500 0.071 0.000 2.211 88 R HA -0.118 4.221 4.340 -0.000 0.000 0.240 88 R C 1.873 178.218 176.300 0.076 0.000 1.144 88 R CA 1.891 58.011 56.100 0.032 0.000 0.992 88 R CB -1.247 29.067 30.300 0.024 0.000 0.869 88 R HN 0.364 nan 8.270 nan 0.000 0.462 89 T N -0.242 114.403 114.554 0.151 0.000 3.043 89 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 89 T C -0.029 174.671 174.700 -0.000 0.000 1.094 89 T CA 0.386 62.560 62.100 0.124 0.000 1.127 89 T CB -0.022 68.897 68.868 0.085 0.000 0.905 89 T HN 0.250 nan 8.240 nan 0.000 0.490 90 F N 0.990 120.977 119.950 0.061 0.000 2.883 90 F HA 0.441 4.968 4.527 -0.000 0.000 0.312 90 F C 0.767 176.566 175.800 -0.002 0.000 1.246 90 F CA -0.471 57.558 58.000 0.048 0.000 1.238 90 F CB 0.762 39.790 39.000 0.047 0.000 1.195 90 F HN -0.031 nan 8.300 nan 0.000 0.526 91 V N -1.907 118.026 119.914 0.032 0.000 3.159 91 V HA -0.072 4.048 4.120 -0.000 0.000 0.234 91 V C 1.830 177.833 176.094 -0.151 0.000 1.313 91 V CA 0.459 62.705 62.300 -0.090 0.000 1.271 91 V CB -0.393 31.318 31.823 -0.187 0.000 1.053 91 V HN 0.348 nan 8.190 nan 0.000 0.476 92 H N 0.551 119.579 119.070 -0.070 0.000 2.357 92 H HA -0.220 4.336 4.556 -0.000 0.000 0.296 92 H C 2.502 177.786 175.328 -0.073 0.000 1.108 92 H CA 2.501 58.498 56.048 -0.084 0.000 1.273 92 H CB -0.318 29.388 29.762 -0.094 0.000 1.367 92 H HN 0.404 nan 8.280 nan 0.000 0.498 93 T N 0.066 114.652 114.554 0.055 0.000 2.759 93 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 93 T C 1.845 176.553 174.700 0.013 0.000 1.042 93 T CA 1.325 63.446 62.100 0.034 0.000 1.140 93 T CB -0.325 68.544 68.868 0.001 0.000 0.864 93 T HN 0.259 nan 8.240 nan 0.000 0.455 94 L N -0.015 121.187 121.223 -0.035 0.000 2.376 94 L HA 0.213 4.553 4.340 -0.000 0.000 0.219 94 L C 2.734 179.566 176.870 -0.063 0.000 1.133 94 L CA 0.966 55.779 54.840 -0.044 0.000 0.816 94 L CB -0.349 41.672 42.059 -0.062 0.000 0.933 94 L HN 0.368 nan 8.230 nan 0.000 0.449 95 G N -1.459 107.278 108.800 -0.104 0.000 2.986 95 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.213 95 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.213 95 G C 0.860 175.706 174.900 -0.090 0.000 1.156 95 G CA -0.050 44.956 45.100 -0.157 0.000 0.763 95 G HN 0.185 nan 8.290 nan 0.000 0.547 96 D N 0.820 121.202 120.400 -0.031 0.000 2.214 96 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 96 D C 1.659 177.874 176.300 -0.142 0.000 0.973 96 D CA 0.838 54.797 54.000 -0.070 0.000 0.880 96 D CB -0.306 40.460 40.800 -0.057 0.000 1.031 96 D HN 0.325 nan 8.370 nan 0.000 0.468 97 H N 0.679 119.644 119.070 -0.176 0.000 2.556 97 H HA 0.192 4.748 4.556 -0.000 0.000 0.268 97 H C -0.278 174.749 175.328 -0.502 0.000 0.996 97 H CA 0.120 55.992 56.048 -0.293 0.000 1.157 97 H CB -0.606 29.004 29.762 -0.254 0.000 1.355 97 H HN 0.085 nan 8.280 nan 0.000 0.597 98 N N 1.432 119.979 118.700 -0.255 0.000 2.497 98 N HA -0.198 4.542 4.740 -0.000 0.000 0.289 98 N C -1.335 173.907 175.510 -0.446 0.000 1.565 98 N CA 0.325 53.228 53.050 -0.245 0.000 0.887 98 N CB -0.458 37.942 38.487 -0.145 0.000 0.952 98 N HN 0.559 nan 8.380 nan 0.000 0.465 99 H N 0.273 119.368 119.070 0.041 0.000 2.928 99 H HA 0.233 4.789 4.556 -0.000 0.000 0.371 99 H C 0.832 176.322 175.328 0.270 0.000 1.186 99 H CA -0.876 55.240 56.048 0.113 0.000 1.134 99 H CB 1.738 31.532 29.762 0.054 0.000 1.824 99 H HN 0.404 nan 8.280 nan 0.000 0.554 100 K N 0.366 120.999 120.400 0.389 0.000 2.025 100 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 100 K C -0.051 176.782 176.600 0.389 0.000 1.049 100 K CA 1.818 58.321 56.287 0.360 0.000 0.933 100 K CB 0.277 32.914 32.500 0.229 0.000 0.714 100 K HN 0.794 nan 8.250 nan 0.000 0.438 101 T N -4.393 110.323 114.554 0.270 0.000 2.663 101 T HA 0.579 4.929 4.350 -0.000 0.000 0.305 101 T C -0.410 174.332 174.700 0.071 0.000 1.660 101 T CA -0.678 61.528 62.100 0.176 0.000 0.976 101 T CB 1.388 70.339 68.868 0.138 0.000 1.705 101 T HN 0.233 nan 8.240 nan 0.000 0.494 102 G N -0.354 108.460 108.800 0.023 0.000 2.663 102 G HA2 0.718 4.678 3.960 -0.000 0.000 0.299 102 G HA3 0.718 4.678 3.960 -0.000 0.000 0.299 102 G C -1.728 173.138 174.900 -0.057 0.000 1.372 102 G CA -0.415 44.667 45.100 -0.029 0.000 0.781 102 G HN 1.402 nan 8.290 nan 0.000 0.491 103 I N -2.092 118.417 120.570 -0.101 0.000 2.689 103 I HA 0.851 5.021 4.170 -0.000 0.000 0.299 103 I C -0.977 175.082 176.117 -0.097 0.000 1.059 103 I CA -1.266 59.975 61.300 -0.097 0.000 1.055 103 I CB 2.119 40.048 38.000 -0.118 0.000 1.243 103 I HN 0.383 nan 8.210 nan 0.000 0.425 104 L N 5.718 126.917 121.223 -0.040 0.000 2.438 104 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 104 L C -0.686 176.242 176.870 0.096 0.000 0.972 104 L CA -0.770 54.060 54.840 -0.017 0.000 0.831 104 L CB 1.799 43.849 42.059 -0.015 0.000 1.273 104 L HN 0.752 nan 8.230 nan 0.000 0.405 105 I N 0.799 121.433 120.570 0.106 0.000 2.947 105 I HA 0.839 5.009 4.170 -0.000 0.000 0.314 105 I C -0.584 175.748 176.117 0.359 0.000 1.028 105 I CA -0.822 60.603 61.300 0.208 0.000 1.077 105 I CB 1.510 39.575 38.000 0.108 0.000 1.274 105 I HN 0.545 nan 8.210 nan 0.000 0.485 106 Y N 0.453 120.792 120.300 0.066 0.000 2.741 106 Y HA 0.885 5.435 4.550 -0.000 0.000 0.339 106 Y C -1.355 174.574 175.900 0.047 0.000 1.226 106 Y CA -1.321 56.807 58.100 0.047 0.000 1.072 106 Y CB 0.852 39.325 38.460 0.021 0.000 1.331 106 Y HN 1.078 nan 8.280 nan 0.000 0.453 107 A N 2.517 125.410 122.820 0.121 0.000 2.518 107 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 107 A C -2.167 175.466 177.584 0.081 0.000 1.052 107 A CA -0.553 51.504 52.037 0.034 0.000 0.824 107 A CB 1.301 20.293 19.000 -0.015 0.000 1.325 107 A HN 0.751 nan 8.150 nan 0.000 0.394 108 N N 0.383 119.135 118.700 0.086 0.000 2.531 108 N HA 0.839 5.579 4.740 -0.000 0.000 0.290 108 N C -0.114 175.506 175.510 0.183 0.000 1.257 108 N CA 0.535 53.636 53.050 0.085 0.000 0.863 108 N CB 1.625 40.133 38.487 0.035 0.000 1.320 108 N HN 1.024 nan 8.380 nan 0.000 0.538 109 S N -0.466 115.368 115.700 0.222 0.000 3.502 109 S HA -0.210 4.259 4.470 -0.000 0.000 0.850 109 S C -0.684 174.089 174.600 0.290 0.000 1.225 109 S CA 0.367 58.722 58.200 0.258 0.000 0.900 109 S CB -0.599 62.675 63.200 0.123 0.000 0.562 109 S HN 0.676 nan 8.310 nan 0.000 0.306 110 M N 2.259 121.939 119.600 0.135 0.000 2.386 110 M HA 0.489 4.969 4.480 -0.000 0.000 0.293 110 M C -0.187 176.075 176.300 -0.063 0.000 1.120 110 M CA -0.462 54.762 55.300 -0.126 0.000 0.909 110 M CB 2.202 34.508 32.600 -0.491 0.000 1.661 110 M HN 0.769 nan 8.290 nan 0.000 0.452 111 T N 3.907 118.418 114.554 -0.072 0.000 2.919 111 T HA 0.346 4.696 4.350 -0.000 0.000 0.302 111 T C -1.997 172.677 174.700 -0.043 0.000 1.031 111 T CA -1.256 60.822 62.100 -0.038 0.000 1.127 111 T CB 0.890 69.740 68.868 -0.030 0.000 0.952 111 T HN 0.573 nan 8.240 nan 0.000 0.540 112 P HA -0.164 nan 4.420 nan 0.000 0.215 112 P C 1.888 179.173 177.300 -0.025 0.000 1.157 112 P CA 1.667 64.755 63.100 -0.021 0.000 0.874 112 P CB -0.150 31.545 31.700 -0.009 0.000 0.790 113 S N 0.344 116.031 115.700 -0.021 0.000 2.368 113 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 113 S C 1.639 176.224 174.600 -0.026 0.000 1.044 113 S CA 1.392 59.581 58.200 -0.018 0.000 1.062 113 S CB -1.745 61.448 63.200 -0.013 0.000 0.931 113 S HN 0.189 nan 8.310 nan 0.000 0.440 114 A N 0.411 123.208 122.820 -0.038 0.000 3.118 114 A HA 0.793 5.113 4.320 -0.000 0.000 0.256 114 A C 1.018 178.561 177.584 -0.069 0.000 1.667 114 A CA 0.136 52.142 52.037 -0.051 0.000 1.338 114 A CB -1.060 17.903 19.000 -0.063 0.000 1.127 114 A HN 1.051 nan 8.150 nan 0.000 0.634 115 A N -0.173 122.616 122.820 -0.050 0.000 2.212 115 A HA 0.247 4.567 4.320 -0.000 0.000 0.169 115 A C 1.505 179.069 177.584 -0.033 0.000 1.802 115 A CA 0.397 52.404 52.037 -0.051 0.000 1.344 115 A CB 0.242 19.212 19.000 -0.049 0.000 1.566 115 A HN 0.408 nan 8.150 nan 0.000 0.419 116 K N 0.427 120.812 120.400 -0.025 0.000 2.306 116 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 116 K C 1.354 177.945 176.600 -0.015 0.000 1.083 116 K CA 0.993 57.270 56.287 -0.017 0.000 0.959 116 K CB -0.105 32.388 32.500 -0.013 0.000 0.994 116 K HN 0.585 nan 8.250 nan 0.000 0.492 117 I N -0.215 120.346 120.570 -0.016 0.000 3.387 117 I HA -0.067 4.103 4.170 -0.000 0.000 0.298 117 I C 0.660 176.766 176.117 -0.018 0.000 1.311 117 I CA 0.684 61.976 61.300 -0.014 0.000 1.318 117 I CB -0.334 37.659 38.000 -0.011 0.000 1.023 117 I HN -0.009 nan 8.210 nan 0.000 0.540 118 I N 1.387 121.944 120.570 -0.020 0.000 3.809 118 I HA 0.260 4.430 4.170 -0.000 0.000 0.245 118 I C 2.240 178.349 176.117 -0.013 0.000 1.119 118 I CA 0.905 62.191 61.300 -0.024 0.000 1.597 118 I CB -0.816 37.167 38.000 -0.029 0.000 1.605 118 I HN 0.029 nan 8.210 nan 0.000 0.441 119 A N 0.032 122.846 122.820 -0.009 0.000 2.207 119 A HA -0.050 4.270 4.320 -0.000 0.000 0.205 119 A C 1.909 179.498 177.584 0.008 0.000 1.310 119 A CA 1.810 53.849 52.037 0.003 0.000 0.926 119 A CB -1.133 17.865 19.000 -0.004 0.000 0.778 119 A HN 0.489 nan 8.150 nan 0.000 0.497 120 T N -2.837 111.720 114.554 0.005 0.000 3.056 120 T HA 0.093 4.443 4.350 -0.000 0.000 0.241 120 T C 1.310 176.018 174.700 0.013 0.000 1.006 120 T CA 1.286 63.390 62.100 0.006 0.000 1.115 120 T CB 0.067 68.935 68.868 -0.000 0.000 0.939 120 T HN 0.230 nan 8.240 nan 0.000 0.462 121 V N 1.359 121.280 119.914 0.011 0.000 3.578 121 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 121 V C 2.298 178.418 176.094 0.042 0.000 1.376 121 V CA 1.389 63.700 62.300 0.018 0.000 1.083 121 V CB -0.274 31.549 31.823 0.001 0.000 0.911 121 V HN 0.624 nan 8.190 nan 0.000 0.433 122 T N -0.116 114.468 114.554 0.051 0.000 2.822 122 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 122 T C 1.430 176.267 174.700 0.229 0.000 1.064 122 T CA 2.263 64.430 62.100 0.112 0.000 1.131 122 T CB -0.623 68.305 68.868 0.100 0.000 0.858 122 T HN 1.287 nan 8.240 nan 0.000 0.483 123 G N 0.944 109.823 108.800 0.132 0.000 2.561 123 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.289 123 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.289 123 G C 0.716 175.647 174.900 0.051 0.000 1.169 123 G CA 0.895 46.056 45.100 0.100 0.000 0.980 123 G HN 0.759 nan 8.290 nan 0.000 0.550 124 Q N -0.050 119.712 119.800 -0.063 0.000 2.230 124 Q HA 0.236 4.576 4.340 -0.000 0.000 0.202 124 Q C 1.552 177.413 176.000 -0.230 0.000 0.963 124 Q CA 1.175 56.851 55.803 -0.211 0.000 0.866 124 Q CB -0.124 28.394 28.738 -0.365 0.000 0.931 124 Q HN 0.510 nan 8.270 nan 0.000 0.452 125 F N 1.504 121.457 119.950 0.005 0.000 2.313 125 F HA 0.292 4.819 4.527 -0.000 0.000 0.288 125 F C 0.815 176.616 175.800 0.002 0.000 1.274 125 F CA 0.342 58.348 58.000 0.010 0.000 1.241 125 F CB 0.280 39.287 39.000 0.011 0.000 1.409 125 F HN -0.089 nan 8.300 nan 0.000 0.511 126 T N 0.334 115.025 114.554 0.228 0.000 2.957 126 T HA 0.553 4.903 4.350 -0.000 0.000 0.336 126 T C -1.546 173.189 174.700 0.057 0.000 1.462 126 T CA -0.827 61.333 62.100 0.099 0.000 1.073 126 T CB 0.736 69.635 68.868 0.051 0.000 1.319 126 T HN 0.545 nan 8.240 nan 0.000 0.485 127 I N 1.558 122.137 120.570 0.014 0.000 2.354 127 I HA 0.761 4.931 4.170 -0.000 0.000 0.286 127 I C -0.330 175.753 176.117 -0.057 0.000 1.007 127 I CA -0.573 60.717 61.300 -0.016 0.000 1.167 127 I CB 1.280 39.268 38.000 -0.021 0.000 1.320 127 I HN 0.514 nan 8.210 nan 0.000 0.458 128 E N 3.707 123.856 120.200 -0.085 0.000 2.292 128 E HA 0.507 4.857 4.350 -0.000 0.000 0.272 128 E C -0.216 176.269 176.600 -0.190 0.000 0.881 128 E CA -0.574 55.719 56.400 -0.177 0.000 0.754 128 E CB 2.858 32.426 29.700 -0.220 0.000 1.201 128 E HN 0.776 nan 8.360 nan 0.000 0.425 129 T N 1.094 115.495 114.554 -0.256 0.000 3.538 129 T HA 0.062 4.412 4.350 -0.000 0.000 0.291 129 T C -0.362 174.210 174.700 -0.214 0.000 0.851 129 T CA -0.161 61.740 62.100 -0.332 0.000 0.957 129 T CB -0.541 67.954 68.868 -0.622 0.000 1.163 129 T HN 0.271 nan 8.240 nan 0.000 0.624 130 F N 3.541 123.506 119.950 0.025 0.000 2.110 130 F HA 0.625 5.152 4.527 -0.000 0.000 0.267 130 F C 1.285 177.055 175.800 -0.050 0.000 1.141 130 F CA 0.572 58.563 58.000 -0.015 0.000 1.197 130 F CB 0.089 39.053 39.000 -0.059 0.000 1.674 130 F HN 0.524 nan 8.300 nan 0.000 0.512 131 Q N -1.447 118.381 119.800 0.047 0.000 2.765 131 Q HA 0.472 4.812 4.340 -0.000 0.000 0.343 131 Q C -1.745 174.159 176.000 -0.160 0.000 0.744 131 Q CA -1.068 54.528 55.803 -0.345 0.000 0.882 131 Q CB 1.773 29.959 28.738 -0.919 0.000 1.276 131 Q HN 0.590 nan 8.270 nan 0.000 0.508 132 E N 0.483 120.564 120.200 -0.198 0.000 2.664 132 E HA 0.381 4.731 4.350 -0.000 0.000 0.245 132 E C -0.693 175.858 176.600 -0.083 0.000 1.016 132 E CA -0.496 55.859 56.400 -0.076 0.000 0.963 132 E CB 1.034 30.718 29.700 -0.026 0.000 1.360 132 E HN 0.798 nan 8.360 nan 0.000 0.472 133 S N -0.216 115.456 115.700 -0.046 0.000 3.350 133 S HA -0.292 4.178 4.470 -0.000 0.000 0.386 133 S C -0.021 174.552 174.600 -0.045 0.000 0.994 133 S CA 1.681 59.857 58.200 -0.039 0.000 1.164 133 S CB -1.209 61.970 63.200 -0.035 0.000 0.898 133 S HN 0.718 nan 8.310 nan 0.000 0.468 134 D N -0.073 120.298 120.400 -0.049 0.000 2.429 134 D HA 0.281 4.921 4.640 -0.000 0.000 0.108 134 D C -0.276 175.995 176.300 -0.048 0.000 1.418 134 D CA -0.026 53.947 54.000 -0.043 0.000 1.442 134 D CB -0.363 40.410 40.800 -0.045 0.000 2.234 134 D HN 0.351 nan 8.370 nan 0.000 0.196 135 L N 2.455 123.640 121.223 -0.062 0.000 2.449 135 L HA 0.346 4.686 4.340 -0.000 0.000 0.255 135 L C 0.495 177.284 176.870 -0.135 0.000 1.167 135 L CA -0.097 54.674 54.840 -0.115 0.000 1.090 135 L CB 0.463 42.414 42.059 -0.181 0.000 1.385 135 L HN 0.332 nan 8.230 nan 0.000 0.411 136 I N -0.729 119.793 120.570 -0.079 0.000 4.154 136 I HA 0.272 4.442 4.170 -0.000 0.000 0.334 136 I C -0.194 175.896 176.117 -0.044 0.000 1.371 136 I CA -0.043 61.225 61.300 -0.053 0.000 1.110 136 I CB 0.954 38.940 38.000 -0.023 0.000 1.085 136 I HN -0.018 nan 8.210 nan 0.000 0.398 137 V N 2.211 122.096 119.914 -0.049 0.000 2.482 137 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 137 V C -0.267 175.807 176.094 -0.032 0.000 1.026 137 V CA -0.653 61.631 62.300 -0.027 0.000 0.856 137 V CB 1.309 33.123 31.823 -0.016 0.000 1.001 137 V HN 0.291 nan 8.190 nan 0.000 0.424 138 N N 4.354 123.057 118.700 0.004 0.000 2.394 138 N HA -0.027 4.713 4.740 -0.000 0.000 0.277 138 N C 1.307 176.769 175.510 -0.079 0.000 1.346 138 N CA 0.262 53.298 53.050 -0.022 0.000 0.910 138 N CB 0.420 38.940 38.487 0.055 0.000 1.201 138 N HN 0.780 nan 8.380 nan 0.000 0.488 139 I N 0.737 121.200 120.570 -0.178 0.000 2.439 139 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 139 I C 1.248 177.244 176.117 -0.201 0.000 1.139 139 I CA 0.881 62.077 61.300 -0.174 0.000 1.438 139 I CB -0.925 36.951 38.000 -0.207 0.000 1.085 139 I HN 0.275 nan 8.210 nan 0.000 0.427 140 T N 0.987 115.291 114.554 -0.418 0.000 2.701 140 T HA -0.299 4.051 4.350 -0.000 0.000 0.265 140 T C 0.664 175.199 174.700 -0.274 0.000 1.032 140 T CA 2.101 63.925 62.100 -0.459 0.000 1.158 140 T CB -1.056 67.390 68.868 -0.703 0.000 0.854 140 T HN 0.627 nan 8.240 nan 0.000 0.463 141 H N 0.743 119.774 119.070 -0.065 0.000 2.998 141 H HA 0.371 4.927 4.556 -0.000 0.000 0.241 141 H C -0.195 175.170 175.328 0.063 0.000 1.852 141 H CA -0.274 55.768 56.048 -0.009 0.000 1.419 141 H CB -0.290 29.465 29.762 -0.011 0.000 1.793 141 H HN 0.354 nan 8.280 nan 0.000 0.553 142 H N -0.085 119.002 119.070 0.028 0.000 2.877 142 H HA 0.114 4.670 4.556 -0.000 0.000 0.347 142 H C 0.713 176.045 175.328 0.007 0.000 1.042 142 H CA -0.616 55.439 56.048 0.012 0.000 1.276 142 H CB 0.934 30.687 29.762 -0.014 0.000 1.681 142 H HN 0.408 nan 8.280 nan 0.000 0.521 143 E N 3.207 123.140 120.200 -0.446 0.000 2.196 143 E HA -0.268 4.082 4.350 -0.000 0.000 0.222 143 E C 1.050 177.532 176.600 -0.197 0.000 1.072 143 E CA 2.083 58.297 56.400 -0.309 0.000 0.902 143 E CB 0.031 29.524 29.700 -0.345 0.000 0.780 143 E HN 0.619 nan 8.360 nan 0.000 0.467 144 L N 0.728 121.816 121.223 -0.226 0.000 2.599 144 L HA 0.021 4.361 4.340 -0.000 0.000 0.230 144 L C 0.043 177.001 176.870 0.147 0.000 1.141 144 L CA -0.111 54.771 54.840 0.070 0.000 0.877 144 L CB 0.468 42.649 42.059 0.204 0.000 1.009 144 L HN -0.092 nan 8.230 nan 0.000 0.447 145 V N 0.463 120.465 119.914 0.147 0.000 2.326 145 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 145 V C -2.203 173.936 176.094 0.076 0.000 1.015 145 V CA -1.607 60.765 62.300 0.119 0.000 0.823 145 V CB 1.008 32.889 31.823 0.098 0.000 1.009 145 V HN -0.009 nan 8.190 nan 0.000 0.436 146 P HA 0.275 nan 4.420 nan 0.000 0.274 146 P C -0.510 176.828 177.300 0.064 0.000 1.231 146 P CA -0.603 62.501 63.100 0.007 0.000 0.790 146 P CB 0.834 32.487 31.700 -0.079 0.000 0.951 147 K N 2.164 122.582 120.400 0.030 0.000 2.312 147 K HA 0.153 4.473 4.320 -0.000 0.000 0.287 147 K C -0.387 176.263 176.600 0.083 0.000 1.062 147 K CA -0.363 55.977 56.287 0.088 0.000 0.934 147 K CB -0.016 32.498 32.500 0.023 0.000 1.027 147 K HN 0.536 nan 8.250 nan 0.000 0.478 148 H N 3.322 122.362 119.070 -0.051 0.000 2.562 148 H HA 0.303 4.859 4.556 -0.000 0.000 0.352 148 H C 0.099 175.420 175.328 -0.012 0.000 1.125 148 H CA -0.498 55.529 56.048 -0.037 0.000 1.379 148 H CB 0.599 30.351 29.762 -0.017 0.000 1.464 148 H HN 0.476 nan 8.280 nan 0.000 0.563 149 I N -0.200 120.432 120.570 0.104 0.000 2.647 149 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 149 I C -0.770 175.392 176.117 0.075 0.000 1.078 149 I CA -1.174 60.172 61.300 0.077 0.000 1.048 149 I CB 1.734 39.759 38.000 0.041 0.000 1.239 149 I HN 0.260 nan 8.210 nan 0.000 0.421 150 L N 4.745 126.012 121.223 0.073 0.000 2.476 150 L HA 0.324 4.664 4.340 -0.000 0.000 0.264 150 L C -0.324 176.581 176.870 0.058 0.000 1.224 150 L CA -0.263 54.617 54.840 0.066 0.000 0.821 150 L CB 0.327 42.419 42.059 0.055 0.000 1.101 150 L HN 0.488 nan 8.230 nan 0.000 0.488 151 L N 1.267 122.525 121.223 0.057 0.000 2.372 151 L HA 0.299 4.639 4.340 -0.000 0.000 0.274 151 L C 0.160 177.051 176.870 0.035 0.000 0.988 151 L CA -0.556 54.317 54.840 0.054 0.000 0.833 151 L CB 1.914 44.017 42.059 0.073 0.000 1.236 151 L HN 0.776 nan 8.230 nan 0.000 0.410 152 S N 2.441 118.156 115.700 0.025 0.000 2.560 152 S HA 0.108 4.578 4.470 -0.000 0.000 0.276 152 S C -1.859 172.749 174.600 0.013 0.000 1.350 152 S CA -0.794 57.414 58.200 0.013 0.000 1.024 152 S CB 0.409 63.613 63.200 0.007 0.000 0.864 152 S HN 0.451 nan 8.310 nan 0.000 0.536 153 P HA -0.046 nan 4.420 nan 0.000 0.218 153 P C 0.712 178.013 177.300 0.002 0.000 1.149 153 P CA 1.068 64.170 63.100 0.004 0.000 0.817 153 P CB -0.023 31.675 31.700 -0.002 0.000 0.785 154 D N -0.100 120.301 120.400 0.002 0.000 2.078 154 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 154 D C 1.870 178.171 176.300 0.003 0.000 0.990 154 D CA 1.222 55.222 54.000 0.000 0.000 0.827 154 D CB -0.593 40.207 40.800 -0.000 0.000 0.975 154 D HN 0.275 nan 8.370 nan 0.000 0.451 155 E N 0.463 120.669 120.200 0.009 0.000 2.160 155 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 155 E C 1.939 178.544 176.600 0.010 0.000 0.991 155 E CA 0.659 57.068 56.400 0.015 0.000 0.810 155 E CB 0.019 29.737 29.700 0.031 0.000 0.742 155 E HN 0.209 nan 8.360 nan 0.000 0.466 156 K N 1.622 122.029 120.400 0.011 0.000 2.032 156 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 156 K C 2.122 178.718 176.600 -0.008 0.000 1.048 156 K CA 1.382 57.672 56.287 0.005 0.000 0.927 156 K CB -0.020 32.486 32.500 0.009 0.000 0.712 156 K HN -0.084 nan 8.250 nan 0.000 0.441 157 K N 0.762 121.159 120.400 -0.006 0.000 2.283 157 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 157 K C 1.563 178.154 176.600 -0.015 0.000 1.048 157 K CA 1.238 57.520 56.287 -0.009 0.000 0.948 157 K CB 0.122 32.617 32.500 -0.008 0.000 0.742 157 K HN 0.267 nan 8.250 nan 0.000 0.458 158 E N 0.825 121.015 120.200 -0.017 0.000 2.012 158 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 158 E C 2.065 178.645 176.600 -0.033 0.000 1.007 158 E CA 1.437 57.822 56.400 -0.025 0.000 0.816 158 E CB -0.199 29.488 29.700 -0.022 0.000 0.762 158 E HN 0.266 nan 8.360 nan 0.000 0.451 159 L N 0.873 122.064 121.223 -0.053 0.000 2.021 159 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 159 L C 2.448 179.323 176.870 0.010 0.000 1.074 159 L CA 1.199 56.008 54.840 -0.052 0.000 0.760 159 L CB -0.564 41.398 42.059 -0.162 0.000 0.889 159 L HN 0.248 nan 8.230 nan 0.000 0.433 160 L N -1.047 120.171 121.223 -0.008 0.000 2.633 160 L HA -0.126 4.213 4.340 -0.000 0.000 0.235 160 L C 1.376 178.251 176.870 0.008 0.000 1.163 160 L CA 0.350 55.193 54.840 0.005 0.000 0.859 160 L CB -0.589 41.468 42.059 -0.003 0.000 0.973 160 L HN 0.302 nan 8.230 nan 0.000 0.451 161 D N 0.163 120.562 120.400 -0.003 0.000 2.805 161 D HA -0.034 4.606 4.640 -0.000 0.000 0.271 161 D C 2.131 178.409 176.300 -0.036 0.000 1.166 161 D CA 0.484 54.474 54.000 -0.017 0.000 1.004 161 D CB -0.199 40.586 40.800 -0.026 0.000 1.136 161 D HN 0.158 nan 8.370 nan 0.000 0.444 162 R N 0.142 120.600 120.500 -0.070 0.000 2.154 162 R HA -0.194 4.146 4.340 -0.000 0.000 0.248 162 R C 1.020 177.158 176.300 -0.271 0.000 1.155 162 R CA 1.475 57.469 56.100 -0.176 0.000 0.979 162 R CB -0.678 29.491 30.300 -0.218 0.000 0.869 162 R HN 0.323 nan 8.270 nan 0.000 0.452 163 Y N 0.362 120.620 120.300 -0.069 0.000 2.500 163 Y HA 0.300 4.849 4.550 -0.000 0.000 0.246 163 Y C -0.245 175.631 175.900 -0.041 0.000 1.146 163 Y CA -0.712 57.354 58.100 -0.057 0.000 1.230 163 Y CB 0.794 39.206 38.460 -0.080 0.000 1.214 163 Y HN -0.079 nan 8.280 nan 0.000 0.526 164 K N 1.495 121.935 120.400 0.067 0.000 4.040 164 K HA -0.207 4.113 4.320 -0.000 0.000 0.279 164 K C -0.862 175.766 176.600 0.046 0.000 0.890 164 K CA 0.419 56.728 56.287 0.037 0.000 0.782 164 K CB -1.641 30.872 32.500 0.021 0.000 1.613 164 K HN 0.366 nan 8.250 nan 0.000 0.440 165 L N 0.030 121.278 121.223 0.041 0.000 2.235 165 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 165 L C 0.537 177.414 176.870 0.011 0.000 1.025 165 L CA -1.379 53.476 54.840 0.025 0.000 0.836 165 L CB 1.526 43.593 42.059 0.015 0.000 1.395 165 L HN 0.172 nan 8.230 nan 0.000 0.443 166 R N 0.054 120.557 120.500 0.005 0.000 2.604 166 R HA 0.182 4.522 4.340 -0.000 0.000 0.287 166 R C 0.490 176.790 176.300 -0.001 0.000 0.970 166 R CA -0.611 55.490 56.100 0.002 0.000 0.946 166 R CB 1.360 31.662 30.300 0.003 0.000 1.127 166 R HN 0.650 nan 8.270 nan 0.000 0.473 167 E N -0.055 120.145 120.200 -0.000 0.000 2.492 167 E HA -0.213 4.137 4.350 -0.000 0.000 0.204 167 E C 0.856 177.457 176.600 0.002 0.000 1.073 167 E CA 1.413 57.813 56.400 0.000 0.000 0.887 167 E CB 0.056 29.757 29.700 0.002 0.000 0.813 167 E HN 0.575 nan 8.360 nan 0.000 0.562 168 T N -0.616 113.939 114.554 0.002 0.000 2.999 168 T HA 0.015 4.365 4.350 -0.000 0.000 0.247 168 T C 1.573 176.274 174.700 0.002 0.000 1.012 168 T CA 0.117 62.218 62.100 0.003 0.000 1.048 168 T CB 0.070 68.940 68.868 0.003 0.000 1.020 168 T HN 0.132 nan 8.240 nan 0.000 0.478 169 Q N 0.700 120.500 119.800 -0.001 0.000 2.541 169 Q HA 0.210 4.550 4.340 -0.000 0.000 0.215 169 Q C 0.268 176.262 176.000 -0.009 0.000 0.977 169 Q CA 0.296 56.098 55.803 -0.003 0.000 0.934 169 Q CB -0.042 28.695 28.738 -0.001 0.000 0.988 169 Q HN 0.499 nan 8.270 nan 0.000 0.521 170 L N 0.985 122.202 121.223 -0.009 0.000 2.416 170 L HA 0.292 4.632 4.340 -0.000 0.000 0.262 170 L C -2.059 174.814 176.870 0.004 0.000 1.093 170 L CA -2.433 52.401 54.840 -0.011 0.000 0.801 170 L CB 0.524 42.577 42.059 -0.010 0.000 1.191 170 L HN -0.176 nan 8.230 nan 0.000 0.459 171 P HA 0.050 nan 4.420 nan 0.000 0.257 171 P C -0.921 176.396 177.300 0.028 0.000 1.189 171 P CA 0.362 63.475 63.100 0.022 0.000 0.780 171 P CB 0.181 31.899 31.700 0.030 0.000 0.772 172 R N 3.165 123.680 120.500 0.025 0.000 2.583 172 R HA 0.589 4.929 4.340 -0.000 0.000 0.268 172 R C 0.208 176.529 176.300 0.035 0.000 1.101 172 R CA -0.647 55.470 56.100 0.027 0.000 1.180 172 R CB 0.725 31.037 30.300 0.021 0.000 1.128 172 R HN 0.412 nan 8.270 nan 0.000 0.568 173 I N 1.628 122.221 120.570 0.037 0.000 2.500 173 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 173 I C -0.199 175.937 176.117 0.031 0.000 1.063 173 I CA -0.947 60.378 61.300 0.042 0.000 1.062 173 I CB 2.041 40.075 38.000 0.058 0.000 1.223 173 I HN 0.506 nan 8.210 nan 0.000 0.435 174 Q N 4.962 124.778 119.800 0.026 0.000 2.369 174 Q HA 0.102 4.442 4.340 -0.000 0.000 0.295 174 Q C 0.736 176.747 176.000 0.018 0.000 1.075 174 Q CA -0.063 55.752 55.803 0.019 0.000 0.941 174 Q CB 1.221 29.970 28.738 0.017 0.000 1.260 174 Q HN 0.657 nan 8.270 nan 0.000 0.417 175 L N 1.443 122.672 121.223 0.010 0.000 2.017 175 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 175 L C 1.990 178.861 176.870 0.002 0.000 1.073 175 L CA 1.334 56.176 54.840 0.003 0.000 0.745 175 L CB -0.440 41.615 42.059 -0.006 0.000 0.894 175 L HN 0.922 nan 8.230 nan 0.000 0.432 176 A N -0.819 122.003 122.820 0.005 0.000 2.207 176 A HA -0.128 4.192 4.320 -0.000 0.000 0.205 176 A C 0.431 178.028 177.584 0.021 0.000 1.310 176 A CA 0.323 52.365 52.037 0.009 0.000 0.926 176 A CB -0.902 18.104 19.000 0.010 0.000 0.778 176 A HN 0.299 nan 8.150 nan 0.000 0.497 177 D N -0.308 120.106 120.400 0.024 0.000 2.280 177 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 177 D C -1.915 174.414 176.300 0.048 0.000 1.129 177 D CA -2.185 51.832 54.000 0.028 0.000 0.848 177 D CB 1.433 42.247 40.800 0.023 0.000 1.107 177 D HN -0.047 nan 8.370 nan 0.000 0.471 178 P HA -0.158 nan 4.420 nan 0.000 0.219 178 P C 1.216 178.574 177.300 0.096 0.000 1.144 178 P CA 0.740 63.905 63.100 0.109 0.000 0.806 178 P CB 0.397 32.117 31.700 0.033 0.000 0.771 179 V N -1.413 118.492 119.914 -0.016 0.000 2.878 179 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 179 V C 2.329 178.420 176.094 -0.006 0.000 1.075 179 V CA 1.343 63.577 62.300 -0.109 0.000 1.096 179 V CB -1.514 30.062 31.823 -0.410 0.000 0.724 179 V HN 0.079 nan 8.190 nan 0.000 0.467 180 A N 1.000 123.833 122.820 0.021 0.000 1.828 180 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 180 A C 2.373 180.008 177.584 0.084 0.000 1.203 180 A CA 2.049 54.113 52.037 0.046 0.000 0.614 180 A CB -0.653 18.365 19.000 0.030 0.000 0.844 180 A HN 0.419 nan 8.150 nan 0.000 0.445 181 R N -2.159 118.391 120.500 0.083 0.000 2.134 181 R HA -0.258 4.082 4.340 -0.000 0.000 0.248 181 R C 2.130 178.613 176.300 0.305 0.000 1.143 181 R CA 2.178 58.296 56.100 0.030 0.000 0.957 181 R CB -0.729 29.567 30.300 -0.007 0.000 0.867 181 R HN 0.711 nan 8.270 nan 0.000 0.441 182 Y N 1.253 121.741 120.300 0.314 0.000 2.036 182 Y HA -0.223 4.327 4.550 -0.000 0.000 0.273 182 Y C 2.019 178.001 175.900 0.137 0.000 1.135 182 Y CA 1.831 60.084 58.100 0.255 0.000 1.106 182 Y CB -0.306 38.165 38.460 0.018 0.000 0.976 182 Y HN -0.035 nan 8.280 nan 0.000 0.483 183 L N -0.424 120.947 121.223 0.247 0.000 2.465 183 L HA 0.065 4.405 4.340 -0.000 0.000 0.224 183 L C 1.413 178.328 176.870 0.075 0.000 1.145 183 L CA 0.798 55.713 54.840 0.126 0.000 0.834 183 L CB -1.020 41.127 42.059 0.146 0.000 0.944 183 L HN 0.645 nan 8.230 nan 0.000 0.451 184 G N 1.111 109.951 108.800 0.067 0.000 2.248 184 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 184 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 184 G C 0.067 174.982 174.900 0.024 0.000 1.082 184 G CA -0.333 44.780 45.100 0.021 0.000 0.863 184 G HN 0.225 nan 8.290 nan 0.000 0.495 185 L N -0.631 120.612 121.223 0.032 0.000 2.485 185 L HA 0.359 4.698 4.340 -0.000 0.000 0.275 185 L C 1.013 177.891 176.870 0.013 0.000 1.207 185 L CA 0.284 55.143 54.840 0.031 0.000 0.855 185 L CB 0.372 42.455 42.059 0.040 0.000 1.114 185 L HN 0.216 nan 8.230 nan 0.000 0.485 186 K N 2.315 122.724 120.400 0.014 0.000 2.238 186 K HA 0.499 4.819 4.320 -0.000 0.000 0.239 186 K C -0.671 175.934 176.600 0.009 0.000 0.987 186 K CA -1.046 55.244 56.287 0.005 0.000 0.857 186 K CB 1.290 33.791 32.500 0.002 0.000 1.154 186 K HN 0.384 nan 8.250 nan 0.000 0.439 187 R N 0.872 121.375 120.500 0.004 0.000 2.457 187 R HA 0.083 4.423 4.340 -0.000 0.000 0.335 187 R C 0.634 176.938 176.300 0.007 0.000 1.003 187 R CA 0.726 56.830 56.100 0.006 0.000 1.003 187 R CB -0.287 30.015 30.300 0.003 0.000 0.950 187 R HN 1.048 nan 8.270 nan 0.000 0.428 188 G N 2.267 111.075 108.800 0.012 0.000 2.705 188 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 188 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 188 G C 0.065 174.975 174.900 0.016 0.000 1.015 188 G CA -0.658 44.448 45.100 0.011 0.000 0.743 188 G HN 0.528 nan 8.290 nan 0.000 0.476 189 E N -0.118 120.094 120.200 0.020 0.000 2.410 189 E HA 0.482 4.831 4.350 -0.000 0.000 0.255 189 E C -0.389 176.235 176.600 0.039 0.000 1.194 189 E CA 0.208 56.625 56.400 0.028 0.000 0.955 189 E CB 1.591 31.310 29.700 0.031 0.000 0.988 189 E HN 0.157 nan 8.360 nan 0.000 0.461 190 V N 1.706 121.650 119.914 0.049 0.000 2.623 190 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 190 V C -0.921 175.227 176.094 0.090 0.000 1.054 190 V CA -0.792 61.549 62.300 0.067 0.000 0.882 190 V CB 1.843 33.703 31.823 0.062 0.000 1.002 190 V HN 0.359 nan 8.190 nan 0.000 0.424 191 V N 5.575 125.550 119.914 0.101 0.000 2.409 191 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 191 V C -0.021 176.109 176.094 0.060 0.000 1.020 191 V CA -0.577 61.782 62.300 0.098 0.000 0.848 191 V CB 1.551 33.450 31.823 0.127 0.000 0.990 191 V HN 0.919 nan 8.190 nan 0.000 0.430 192 K N 7.787 128.203 120.400 0.026 0.000 2.234 192 K HA 0.577 4.897 4.320 -0.000 0.000 0.282 192 K C -0.611 175.848 176.600 -0.236 0.000 1.039 192 K CA -0.561 55.626 56.287 -0.167 0.000 0.928 192 K CB 0.958 33.407 32.500 -0.085 0.000 1.039 192 K HN 0.809 nan 8.250 nan 0.000 0.470 193 I N 1.138 121.467 120.570 -0.401 0.000 2.545 193 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 193 I C -1.051 174.851 176.117 -0.358 0.000 1.040 193 I CA -1.176 59.900 61.300 -0.373 0.000 1.068 193 I CB 2.059 39.746 38.000 -0.522 0.000 1.251 193 I HN 0.173 nan 8.210 nan 0.000 0.424 194 V N 5.900 125.668 119.914 -0.244 0.000 2.311 194 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 194 V C 0.381 176.400 176.094 -0.125 0.000 1.022 194 V CA -0.419 61.768 62.300 -0.189 0.000 0.830 194 V CB 0.924 32.673 31.823 -0.124 0.000 1.012 194 V HN 0.724 nan 8.190 nan 0.000 0.452 195 R N 3.502 123.944 120.500 -0.096 0.000 2.340 195 R HA 0.323 4.663 4.340 -0.000 0.000 0.300 195 R C 0.805 177.107 176.300 0.003 0.000 1.069 195 R CA -0.375 55.709 56.100 -0.027 0.000 0.984 195 R CB 0.581 30.916 30.300 0.058 0.000 1.003 195 R HN 0.561 nan 8.270 nan 0.000 0.459 196 R N 1.925 122.422 120.500 -0.005 0.000 3.441 196 R HA 0.026 4.365 4.340 -0.000 0.000 0.225 196 R C 0.393 176.699 176.300 0.010 0.000 1.756 196 R CA -0.116 55.984 56.100 0.000 0.000 1.504 196 R CB -0.255 30.040 30.300 -0.008 0.000 1.183 196 R HN 0.532 nan 8.270 nan 0.000 0.567 197 S N 1.071 116.791 115.700 0.032 0.000 2.850 197 S HA -0.091 4.378 4.470 -0.000 0.000 0.252 197 S C 1.411 176.020 174.600 0.015 0.000 1.410 197 S CA 0.199 58.417 58.200 0.031 0.000 1.006 197 S CB 0.449 63.691 63.200 0.071 0.000 0.912 197 S HN 0.400 nan 8.310 nan 0.000 0.533 198 E N -0.668 119.534 120.200 0.004 0.000 2.121 198 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 198 E C 1.536 178.140 176.600 0.008 0.000 0.940 198 E CA 0.547 56.946 56.400 -0.001 0.000 0.884 198 E CB -0.075 29.617 29.700 -0.013 0.000 0.874 198 E HN 0.530 nan 8.360 nan 0.000 0.471 199 T N -0.196 114.363 114.554 0.008 0.000 2.966 199 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 199 T C 0.056 174.740 174.700 -0.026 0.000 0.961 199 T CA -0.138 61.954 62.100 -0.014 0.000 0.915 199 T CB 0.340 69.201 68.868 -0.012 0.000 1.186 199 T HN -0.029 nan 8.240 nan 0.000 0.505 200 S N 1.725 117.419 115.700 -0.009 0.000 2.525 200 S HA 0.546 5.016 4.470 -0.000 0.000 0.285 200 S C 0.842 175.458 174.600 0.027 0.000 1.283 200 S CA 0.212 58.417 58.200 0.007 0.000 1.072 200 S CB 0.496 63.700 63.200 0.008 0.000 0.867 200 S HN 0.927 nan 8.310 nan 0.000 0.492 201 G N 2.735 111.553 108.800 0.030 0.000 2.337 201 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.197 201 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.197 201 G C -0.939 173.991 174.900 0.049 0.000 1.238 201 G CA -0.652 44.473 45.100 0.042 0.000 1.119 201 G HN 0.931 nan 8.290 nan 0.000 0.514 202 R N -0.584 119.950 120.500 0.057 0.000 2.587 202 R HA 0.550 4.890 4.340 -0.000 0.000 0.283 202 R C -0.355 175.987 176.300 0.070 0.000 1.472 202 R CA -0.770 55.359 56.100 0.048 0.000 1.578 202 R CB 0.595 30.905 30.300 0.016 0.000 1.130 202 R HN 0.791 nan 8.270 nan 0.000 0.602 203 Y N 2.605 122.890 120.300 -0.025 0.000 2.526 203 Y HA 0.155 4.705 4.550 -0.000 0.000 0.330 203 Y C -0.688 175.172 175.900 -0.067 0.000 1.156 203 Y CA -0.130 57.955 58.100 -0.025 0.000 1.419 203 Y CB 0.697 39.147 38.460 -0.018 0.000 1.250 203 Y HN 0.441 nan 8.280 nan 0.000 0.540 204 N N 4.627 122.928 118.700 -0.665 0.000 2.422 204 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 204 N C -0.950 173.887 175.510 -1.123 0.000 1.007 204 N CA -0.346 52.262 53.050 -0.736 0.000 0.941 204 N CB 1.680 39.882 38.487 -0.474 0.000 1.115 204 N HN 0.608 nan 8.380 nan 0.000 0.492 205 S N 1.885 117.043 115.700 -0.902 0.000 2.638 205 S HA 0.694 5.164 4.470 -0.000 0.000 0.298 205 S C -1.300 172.889 174.600 -0.685 0.000 1.111 205 S CA -0.471 57.373 58.200 -0.594 0.000 1.027 205 S CB 0.471 63.551 63.200 -0.200 0.000 1.064 205 S HN 0.369 nan 8.310 nan 0.000 0.525 206 Y N 0.820 121.027 120.300 -0.156 0.000 2.545 206 Y HA 0.688 5.238 4.550 -0.000 0.000 0.348 206 Y C 0.486 176.346 175.900 -0.068 0.000 1.002 206 Y CA -0.968 57.068 58.100 -0.106 0.000 1.039 206 Y CB 1.673 40.069 38.460 -0.106 0.000 1.271 206 Y HN 0.538 nan 8.280 nan 0.000 0.467 207 R N 2.187 122.749 120.500 0.104 0.000 2.707 207 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 207 R C -1.031 175.313 176.300 0.072 0.000 1.011 207 R CA -0.879 55.263 56.100 0.071 0.000 0.893 207 R CB 2.904 33.236 30.300 0.054 0.000 1.233 207 R HN 0.827 nan 8.270 nan 0.000 0.464 208 I N -2.577 118.024 120.570 0.053 0.000 3.709 208 I HA 0.654 4.824 4.170 -0.000 0.000 0.274 208 I C -0.349 175.793 176.117 0.041 0.000 1.240 208 I CA -0.930 60.396 61.300 0.045 0.000 1.076 208 I CB 1.456 39.475 38.000 0.030 0.000 1.389 208 I HN 0.364 nan 8.210 nan 0.000 0.529 209 C N 0.824 120.143 119.300 0.032 0.000 2.595 209 C HA 0.991 5.450 4.460 -0.000 0.000 0.338 209 C C 0.239 175.241 174.990 0.019 0.000 1.219 209 C CA 0.246 59.281 59.018 0.027 0.000 1.811 209 C CB 1.245 29.000 27.740 0.025 0.000 2.313 209 C HN 0.999 nan 8.230 nan 0.000 0.499 210 A N 0.000 122.830 122.820 0.016 0.000 2.254 210 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 210 A CA 0.000 52.044 52.037 0.012 0.000 0.836 210 A CB 0.000 19.007 19.000 0.012 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486