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 1s1h_1_D DATA FIRST_RESID 19 DATA SEQUENCE YESSRLDAEL KLAGEFGLKN KKEIYRISFQ LSKIRRAARD LLTRDEKDPK DATA SEQUENCE RLFEGNALIR RLVRVGVLSE DKKKLDYVLA LKVEDFLERR LQTQVYKLGL DATA SEQUENCE AKSVHHARVL ITQRHIAVGK QIVNIPSFMV RLDSEKHIDF APTSPFGGAR DATA SEQUENCE PGRVARRNAA RKAEASGEAA DEADEADE 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 19 Y HA 0.000 nan 4.550 nan 0.000 0.201 19 Y C 0.000 175.909 175.900 0.015 0.000 1.272 19 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 19 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 20 E N 1.577 121.898 120.200 0.201 0.000 2.252 20 E HA -0.137 4.213 4.350 -0.000 0.000 0.218 20 E C -0.747 175.738 176.600 -0.192 0.000 1.253 20 E CA 0.658 57.085 56.400 0.045 0.000 0.705 20 E CB -1.356 28.368 29.700 0.040 0.000 1.172 20 E HN 0.464 nan 8.360 nan 0.000 0.369 21 S N -1.436 113.992 115.700 -0.453 0.000 2.745 21 S HA 0.589 5.059 4.470 -0.000 0.000 0.306 21 S C 0.192 174.709 174.600 -0.139 0.000 1.137 21 S CA -0.426 57.533 58.200 -0.402 0.000 0.900 21 S CB 1.824 64.640 63.200 -0.639 0.000 1.176 21 S HN 0.385 nan 8.310 nan 0.000 0.520 22 S N 0.400 116.054 115.700 -0.076 0.000 2.589 22 S HA 0.173 4.643 4.470 -0.000 0.000 0.306 22 S C 0.639 175.302 174.600 0.106 0.000 1.221 22 S CA -0.459 57.748 58.200 0.012 0.000 1.159 22 S CB 0.139 63.342 63.200 0.003 0.000 0.990 22 S HN 0.691 nan 8.310 nan 0.000 0.514 23 R N 2.033 122.621 120.500 0.148 0.000 2.073 23 R HA 0.134 4.474 4.340 -0.000 0.000 0.229 23 R C 2.106 178.461 176.300 0.091 0.000 1.120 23 R CA 0.903 57.104 56.100 0.168 0.000 0.967 23 R CB -0.928 29.425 30.300 0.089 0.000 0.862 23 R HN 0.637 nan 8.270 nan 0.000 0.436 24 L N 1.797 123.060 121.223 0.066 0.000 2.042 24 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 24 L C 1.499 178.412 176.870 0.072 0.000 1.076 24 L CA 2.182 57.058 54.840 0.059 0.000 0.749 24 L CB -0.715 41.368 42.059 0.041 0.000 0.893 24 L HN 0.360 nan 8.230 nan 0.000 0.432 25 D N -0.445 119.996 120.400 0.069 0.000 2.144 25 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 25 D C 1.923 178.277 176.300 0.091 0.000 0.984 25 D CA 1.384 55.428 54.000 0.074 0.000 0.834 25 D CB -0.563 40.273 40.800 0.060 0.000 0.955 25 D HN 0.428 nan 8.370 nan 0.000 0.465 26 A N 1.579 124.449 122.820 0.084 0.000 1.933 26 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 26 A C 2.236 179.865 177.584 0.075 0.000 1.175 26 A CA 1.992 54.061 52.037 0.054 0.000 0.628 26 A CB -0.749 18.257 19.000 0.010 0.000 0.814 26 A HN 0.564 nan 8.150 nan 0.000 0.444 27 E N -0.171 120.110 120.200 0.135 0.000 2.077 27 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 27 E C 0.303 177.103 176.600 0.333 0.000 0.989 27 E CA 0.508 57.128 56.400 0.367 0.000 0.800 27 E CB -0.560 29.346 29.700 0.342 0.000 0.746 27 E HN 0.368 nan 8.360 nan 0.000 0.452 28 L N 0.968 122.307 121.223 0.192 0.000 2.476 28 L HA 0.113 4.453 4.340 -0.000 0.000 0.255 28 L C 1.200 178.223 176.870 0.256 0.000 1.218 28 L CA 0.189 55.138 54.840 0.181 0.000 0.819 28 L CB 0.504 42.639 42.059 0.126 0.000 1.119 28 L HN 0.215 nan 8.230 nan 0.000 0.485 29 K N -1.000 119.619 120.400 0.364 0.000 4.998 29 K HA -0.209 4.111 4.320 -0.000 0.000 0.444 29 K C 1.174 177.917 176.600 0.239 0.000 0.393 29 K CA 1.349 57.794 56.287 0.264 0.000 1.908 29 K CB -1.338 31.261 32.500 0.165 0.000 0.757 29 K HN 0.380 nan 8.250 nan 0.000 0.588 30 L N 0.433 121.817 121.223 0.268 0.000 2.291 30 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 30 L C 1.614 178.696 176.870 0.352 0.000 1.120 30 L CA 1.991 57.014 54.840 0.305 0.000 0.799 30 L CB -1.254 41.022 42.059 0.362 0.000 0.925 30 L HN 0.526 nan 8.230 nan 0.000 0.446 31 A N -0.813 122.242 122.820 0.393 0.000 3.153 31 A HA -0.155 4.165 4.320 -0.000 0.000 0.265 31 A C 1.062 178.766 177.584 0.199 0.000 1.212 31 A CA 0.830 53.118 52.037 0.417 0.000 1.018 31 A CB -2.279 17.050 19.000 0.549 0.000 1.130 31 A HN 0.475 nan 8.150 nan 0.000 0.873 32 G N -0.769 108.113 108.800 0.136 0.000 2.410 32 G HA2 0.566 4.526 3.960 -0.000 0.000 0.330 32 G HA3 0.566 4.526 3.960 -0.000 0.000 0.330 32 G C -0.481 174.049 174.900 -0.617 0.000 1.142 32 G CA -0.356 44.588 45.100 -0.260 0.000 0.902 32 G HN 0.362 nan 8.290 nan 0.000 0.491 33 E N 0.031 119.910 120.200 -0.536 0.000 2.366 33 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 33 E C -1.020 175.161 176.600 -0.697 0.000 1.015 33 E CA 0.581 56.740 56.400 -0.401 0.000 0.906 33 E CB 0.515 30.092 29.700 -0.205 0.000 0.979 33 E HN 0.238 nan 8.360 nan 0.000 0.443 34 F N 0.879 120.884 119.950 0.092 0.000 2.507 34 F HA 0.423 4.950 4.527 -0.000 0.000 0.328 34 F C 0.878 176.719 175.800 0.069 0.000 1.136 34 F CA -1.109 56.974 58.000 0.139 0.000 0.930 34 F CB 2.140 41.199 39.000 0.099 0.000 1.166 34 F HN 0.449 nan 8.300 nan 0.000 0.436 35 G N 4.285 113.217 108.800 0.221 0.000 3.058 35 G HA2 0.390 4.350 3.960 -0.000 0.000 0.316 35 G HA3 0.390 4.350 3.960 -0.000 0.000 0.316 35 G C 0.666 175.531 174.900 -0.060 0.000 0.951 35 G CA -0.268 44.877 45.100 0.074 0.000 1.535 35 G HN 0.764 nan 8.290 nan 0.000 0.500 36 L N 0.083 121.301 121.223 -0.010 0.000 2.240 36 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 36 L C 1.272 178.117 176.870 -0.042 0.000 1.106 36 L CA 1.057 55.856 54.840 -0.068 0.000 0.793 36 L CB -0.153 41.888 42.059 -0.029 0.000 0.927 36 L HN 0.312 nan 8.230 nan 0.000 0.446 37 K N -0.089 120.310 120.400 -0.003 0.000 2.466 37 K HA 0.256 4.576 4.320 -0.000 0.000 0.260 37 K C -0.754 175.870 176.600 0.040 0.000 1.011 37 K CA -0.913 55.386 56.287 0.021 0.000 0.871 37 K CB 1.075 33.589 32.500 0.024 0.000 1.404 37 K HN -0.127 nan 8.250 nan 0.000 0.450 38 N N 2.209 120.949 118.700 0.066 0.000 2.475 38 N HA 0.153 4.893 4.740 -0.000 0.000 0.267 38 N C -0.623 174.918 175.510 0.051 0.000 1.169 38 N CA -0.008 53.093 53.050 0.085 0.000 0.947 38 N CB 1.188 39.734 38.487 0.098 0.000 1.061 38 N HN 0.491 nan 8.380 nan 0.000 0.466 39 K N 1.031 121.460 120.400 0.047 0.000 2.597 39 K HA 0.376 4.696 4.320 -0.000 0.000 0.278 39 K C -1.400 175.211 176.600 0.018 0.000 0.984 39 K CA -0.631 55.673 56.287 0.029 0.000 0.775 39 K CB 1.082 33.599 32.500 0.027 0.000 1.465 39 K HN 0.480 nan 8.250 nan 0.000 0.351 40 K N 1.228 121.630 120.400 0.004 0.000 2.118 40 K HA 0.171 4.491 4.320 -0.000 0.000 0.267 40 K C 0.498 177.077 176.600 -0.035 0.000 0.991 40 K CA -0.089 56.186 56.287 -0.020 0.000 0.916 40 K CB 1.197 33.680 32.500 -0.027 0.000 1.041 40 K HN 0.646 nan 8.250 nan 0.000 0.455 41 E N 2.547 122.700 120.200 -0.078 0.000 2.152 41 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 41 E C 0.099 176.541 176.600 -0.263 0.000 0.983 41 E CA 0.568 56.888 56.400 -0.134 0.000 0.818 41 E CB -0.060 29.546 29.700 -0.157 0.000 0.758 41 E HN 0.425 nan 8.360 nan 0.000 0.467 42 I N 2.936 123.333 120.570 -0.288 0.000 2.668 42 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 42 I C -0.206 175.693 176.117 -0.363 0.000 1.168 42 I CA -0.431 60.584 61.300 -0.475 0.000 1.424 42 I CB 0.004 37.861 38.000 -0.237 0.000 1.377 42 I HN 0.088 nan 8.210 nan 0.000 0.560 43 Y N 5.312 125.650 120.300 0.064 0.000 2.702 43 Y HA -0.038 4.512 4.550 -0.000 0.000 0.336 43 Y C 1.353 177.287 175.900 0.057 0.000 1.235 43 Y CA -0.251 57.893 58.100 0.072 0.000 1.492 43 Y CB -0.049 38.464 38.460 0.088 0.000 1.308 43 Y HN 0.478 nan 8.280 nan 0.000 0.589 44 R N 2.748 123.356 120.500 0.180 0.000 2.062 44 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 44 R C 0.023 176.377 176.300 0.090 0.000 1.136 44 R CA 1.825 57.987 56.100 0.102 0.000 0.948 44 R CB -0.316 30.029 30.300 0.075 0.000 0.845 44 R HN 0.807 nan 8.270 nan 0.000 0.430 45 I N -4.380 116.248 120.570 0.096 0.000 2.892 45 I HA 0.423 4.592 4.170 -0.000 0.000 0.306 45 I C 0.167 176.270 176.117 -0.023 0.000 1.078 45 I CA -0.596 60.717 61.300 0.021 0.000 1.032 45 I CB 2.406 40.409 38.000 0.005 0.000 1.229 45 I HN 0.190 nan 8.210 nan 0.000 0.435 46 S N 1.842 117.420 115.700 -0.203 0.000 1.998 46 S HA -0.267 4.203 4.470 -0.000 0.000 0.225 46 S C 0.045 173.957 174.600 -1.145 0.000 1.062 46 S CA 2.360 60.188 58.200 -0.620 0.000 1.630 46 S CB -1.221 61.705 63.200 -0.456 0.000 2.147 46 S HN 0.787 nan 8.310 nan 0.000 0.569 47 F N 0.874 120.853 119.950 0.047 0.000 2.883 47 F HA 0.267 4.794 4.527 -0.000 0.000 0.383 47 F C 0.924 176.804 175.800 0.134 0.000 1.342 47 F CA -0.501 57.529 58.000 0.050 0.000 1.150 47 F CB 0.421 39.417 39.000 -0.007 0.000 2.189 47 F HN 0.103 nan 8.300 nan 0.000 0.593 48 Q N 0.351 120.315 119.800 0.272 0.000 2.084 48 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 48 Q C 1.761 178.015 176.000 0.423 0.000 0.978 48 Q CA 1.802 57.845 55.803 0.400 0.000 0.844 48 Q CB -0.307 28.532 28.738 0.169 0.000 0.898 48 Q HN 0.630 nan 8.270 nan 0.000 0.426 49 L N 1.767 123.145 121.223 0.259 0.000 2.056 49 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 49 L C 0.688 177.698 176.870 0.234 0.000 1.078 49 L CA 0.919 55.881 54.840 0.204 0.000 0.749 49 L CB -0.452 41.690 42.059 0.138 0.000 0.901 49 L HN 0.011 nan 8.230 nan 0.000 0.433 50 S N 0.448 116.293 115.700 0.241 0.000 2.568 50 S HA 0.050 4.520 4.470 -0.000 0.000 0.282 50 S C 0.120 174.784 174.600 0.108 0.000 1.338 50 S CA -0.148 58.135 58.200 0.138 0.000 1.045 50 S CB 0.391 63.625 63.200 0.057 0.000 0.873 50 S HN 0.242 nan 8.310 nan 0.000 0.516 51 K N 1.857 122.290 120.400 0.055 0.000 2.143 51 K HA 0.537 4.857 4.320 -0.000 0.000 0.272 51 K C -0.778 175.797 176.600 -0.041 0.000 1.001 51 K CA -0.420 55.898 56.287 0.052 0.000 0.915 51 K CB 0.578 33.110 32.500 0.053 0.000 1.047 51 K HN 0.597 nan 8.250 nan 0.000 0.458 52 I N 3.161 123.692 120.570 -0.066 0.000 2.569 52 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 52 I C -0.473 175.622 176.117 -0.037 0.000 1.028 52 I CA -0.646 60.592 61.300 -0.104 0.000 1.082 52 I CB 1.593 39.477 38.000 -0.193 0.000 1.264 52 I HN 0.791 nan 8.210 nan 0.000 0.429 53 R N 4.145 124.625 120.500 -0.034 0.000 3.415 53 R HA 0.510 4.850 4.340 -0.000 0.000 0.229 53 R C -0.624 175.670 176.300 -0.009 0.000 1.651 53 R CA -0.900 55.195 56.100 -0.009 0.000 0.998 53 R CB 0.796 31.092 30.300 -0.006 0.000 1.805 53 R HN 0.687 nan 8.270 nan 0.000 0.534 54 R N 0.842 121.340 120.500 -0.003 0.000 2.485 54 R HA 0.147 4.487 4.340 -0.000 0.000 0.304 54 R C -0.648 175.649 176.300 -0.005 0.000 0.934 54 R CA 0.366 56.465 56.100 -0.001 0.000 1.102 54 R CB -0.023 30.277 30.300 -0.001 0.000 0.906 54 R HN 0.438 nan 8.270 nan 0.000 0.407 55 A N 3.343 126.163 122.820 -0.001 0.000 2.257 55 A HA 0.649 4.969 4.320 -0.000 0.000 0.289 55 A C 0.221 177.804 177.584 -0.001 0.000 1.095 55 A CA -0.308 51.727 52.037 -0.003 0.000 0.836 55 A CB 0.737 19.739 19.000 0.004 0.000 1.111 55 A HN 1.008 nan 8.150 nan 0.000 0.497 56 A N -0.470 122.348 122.820 -0.003 0.000 2.296 56 A HA 0.443 4.762 4.320 -0.000 0.000 0.264 56 A C 1.488 179.074 177.584 0.002 0.000 1.097 56 A CA 0.174 52.210 52.037 -0.002 0.000 0.811 56 A CB 0.051 19.049 19.000 -0.004 0.000 1.072 56 A HN 0.981 nan 8.150 nan 0.000 0.495 57 R N -0.568 119.934 120.500 0.002 0.000 2.091 57 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 57 R C 0.905 177.208 176.300 0.004 0.000 1.136 57 R CA 2.120 58.222 56.100 0.004 0.000 0.959 57 R CB -0.298 30.003 30.300 0.002 0.000 0.856 57 R HN 0.847 nan 8.270 nan 0.000 0.437 58 D N 0.752 121.153 120.400 0.002 0.000 2.097 58 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 58 D C 1.919 178.222 176.300 0.005 0.000 0.989 58 D CA 0.997 54.998 54.000 0.002 0.000 0.827 58 D CB -0.280 40.521 40.800 0.001 0.000 0.966 58 D HN 0.199 nan 8.370 nan 0.000 0.456 59 L N 1.149 122.375 121.223 0.005 0.000 2.083 59 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 59 L C 2.233 179.112 176.870 0.014 0.000 1.083 59 L CA 1.161 56.005 54.840 0.008 0.000 0.752 59 L CB -0.567 41.494 42.059 0.004 0.000 0.899 59 L HN 0.026 nan 8.230 nan 0.000 0.433 60 L N -1.531 119.700 121.223 0.014 0.000 2.046 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 60 L C 2.470 179.352 176.870 0.019 0.000 1.077 60 L CA 2.120 56.971 54.840 0.019 0.000 0.747 60 L CB -0.492 41.576 42.059 0.016 0.000 0.896 60 L HN 0.459 nan 8.230 nan 0.000 0.432 61 T N -0.820 113.742 114.554 0.013 0.000 2.674 61 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 61 T C 2.067 176.775 174.700 0.013 0.000 1.039 61 T CA 1.844 63.950 62.100 0.011 0.000 1.150 61 T CB -0.147 68.725 68.868 0.005 0.000 0.864 61 T HN 0.376 nan 8.240 nan 0.000 0.427 62 R N 0.010 120.518 120.500 0.012 0.000 2.066 62 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 62 R C 2.110 178.422 176.300 0.020 0.000 1.131 62 R CA 1.892 58.000 56.100 0.013 0.000 0.955 62 R CB -0.247 30.059 30.300 0.011 0.000 0.851 62 R HN 0.365 nan 8.270 nan 0.000 0.432 63 D N 0.437 120.853 120.400 0.027 0.000 2.178 63 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 63 D C 1.747 178.076 176.300 0.048 0.000 0.980 63 D CA 0.909 54.933 54.000 0.040 0.000 0.842 63 D CB -0.062 40.768 40.800 0.049 0.000 0.948 63 D HN 0.251 nan 8.370 nan 0.000 0.472 64 E N 0.766 120.991 120.200 0.043 0.000 2.077 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 64 E C 1.956 178.580 176.600 0.039 0.000 0.989 64 E CA 0.591 57.021 56.400 0.050 0.000 0.800 64 E CB -0.105 29.617 29.700 0.036 0.000 0.746 64 E HN 0.361 nan 8.360 nan 0.000 0.452 65 K N 0.910 121.324 120.400 0.023 0.000 2.009 65 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 65 K C 1.641 178.244 176.600 0.006 0.000 1.049 65 K CA 1.837 58.131 56.287 0.013 0.000 0.929 65 K CB 0.011 32.515 32.500 0.006 0.000 0.714 65 K HN -0.029 nan 8.250 nan 0.000 0.440 66 D N 0.293 120.694 120.400 0.002 0.000 2.097 66 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 66 D C -0.847 175.414 176.300 -0.064 0.000 0.989 66 D CA 1.243 55.230 54.000 -0.022 0.000 0.827 66 D CB -1.291 39.501 40.800 -0.014 0.000 0.966 66 D HN 0.296 nan 8.370 nan 0.000 0.456 67 P HA -0.124 nan 4.420 nan 0.000 0.216 67 P C 1.474 178.775 177.300 0.002 0.000 1.153 67 P CA 1.444 64.476 63.100 -0.113 0.000 0.848 67 P CB 0.040 31.805 31.700 0.108 0.000 0.787 68 K N 0.617 121.059 120.400 0.070 0.000 2.063 68 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 68 K C 2.318 178.975 176.600 0.096 0.000 1.048 68 K CA 1.446 57.793 56.287 0.100 0.000 0.928 68 K CB -0.634 31.902 32.500 0.060 0.000 0.713 68 K HN -0.142 nan 8.250 nan 0.000 0.442 69 R N -0.180 120.337 120.500 0.028 0.000 2.066 69 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 69 R C 2.157 178.427 176.300 -0.050 0.000 1.131 69 R CA 1.439 57.539 56.100 0.001 0.000 0.955 69 R CB -0.446 29.843 30.300 -0.018 0.000 0.851 69 R HN 0.269 nan 8.270 nan 0.000 0.432 70 L N 0.687 121.830 121.223 -0.133 0.000 2.131 70 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 70 L C 1.971 178.678 176.870 -0.272 0.000 1.092 70 L CA 1.501 56.169 54.840 -0.288 0.000 0.759 70 L CB -0.630 41.176 42.059 -0.422 0.000 0.903 70 L HN 0.230 nan 8.230 nan 0.000 0.435 71 F N 0.673 120.483 119.950 -0.233 0.000 2.095 71 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 71 F C 2.304 178.054 175.800 -0.083 0.000 1.104 71 F CA 2.110 60.072 58.000 -0.062 0.000 1.232 71 F CB -0.208 38.869 39.000 0.128 0.000 0.987 71 F HN 0.202 nan 8.300 nan 0.000 0.475 72 E N -0.262 119.929 120.200 -0.014 0.000 2.274 72 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 72 E C 1.449 177.939 176.600 -0.183 0.000 0.996 72 E CA 0.558 56.906 56.400 -0.087 0.000 0.840 72 E CB -0.420 29.322 29.700 0.070 0.000 0.772 72 E HN 0.580 nan 8.360 nan 0.000 0.491 73 G N 3.015 111.683 108.800 -0.221 0.000 2.246 73 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.273 73 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.273 73 G C -0.162 174.662 174.900 -0.127 0.000 1.055 73 G CA 0.567 45.516 45.100 -0.251 0.000 0.851 73 G HN 0.375 nan 8.290 nan 0.000 0.500 74 N N -0.353 118.300 118.700 -0.078 0.000 2.402 74 N HA 0.782 5.522 4.740 -0.000 0.000 0.294 74 N C 0.248 175.753 175.510 -0.008 0.000 1.203 74 N CA -0.184 52.849 53.050 -0.029 0.000 0.838 74 N CB 1.791 40.272 38.487 -0.009 0.000 1.306 74 N HN 0.746 nan 8.380 nan 0.000 0.510 75 A N 0.759 123.583 122.820 0.007 0.000 2.366 75 A HA 0.269 4.589 4.320 -0.000 0.000 0.249 75 A C 1.636 179.223 177.584 0.005 0.000 1.084 75 A CA -0.618 51.429 52.037 0.016 0.000 0.794 75 A CB 0.065 19.075 19.000 0.016 0.000 1.034 75 A HN 0.659 nan 8.150 nan 0.000 0.491 76 L N 1.433 122.660 121.223 0.006 0.000 2.083 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 76 L C 2.346 179.210 176.870 -0.010 0.000 1.083 76 L CA 1.796 56.635 54.840 -0.002 0.000 0.752 76 L CB -1.549 40.510 42.059 -0.001 0.000 0.899 76 L HN 0.919 nan 8.230 nan 0.000 0.433 77 I N -0.017 120.549 120.570 -0.007 0.000 2.163 77 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 77 I C 2.910 179.014 176.117 -0.021 0.000 1.085 77 I CA 1.340 62.632 61.300 -0.013 0.000 1.347 77 I CB 0.005 38.000 38.000 -0.008 0.000 1.044 77 I HN 0.244 nan 8.210 nan 0.000 0.408 78 R N -0.038 120.453 120.500 -0.015 0.000 2.075 78 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 78 R C 2.516 178.794 176.300 -0.036 0.000 1.126 78 R CA 1.289 57.377 56.100 -0.020 0.000 0.963 78 R CB -0.452 29.845 30.300 -0.004 0.000 0.858 78 R HN 0.396 nan 8.270 nan 0.000 0.435 79 R N 1.315 121.799 120.500 -0.027 0.000 2.081 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 79 R C 2.182 178.447 176.300 -0.058 0.000 1.131 79 R CA 1.305 57.386 56.100 -0.032 0.000 0.960 79 R CB -0.271 30.020 30.300 -0.016 0.000 0.856 79 R HN 0.197 nan 8.270 nan 0.000 0.436 80 L N 0.306 121.498 121.223 -0.052 0.000 2.012 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 80 L C 2.537 179.351 176.870 -0.094 0.000 1.073 80 L CA 1.145 55.949 54.840 -0.061 0.000 0.748 80 L CB -0.522 41.510 42.059 -0.046 0.000 0.891 80 L HN 0.069 nan 8.230 nan 0.000 0.431 81 V N -0.329 119.522 119.914 -0.105 0.000 2.343 81 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 81 V C 2.741 178.683 176.094 -0.253 0.000 1.051 81 V CA 1.573 63.786 62.300 -0.145 0.000 1.036 81 V CB -0.681 31.066 31.823 -0.127 0.000 0.654 81 V HN 0.418 nan 8.190 nan 0.000 0.451 82 R N -0.065 120.261 120.500 -0.289 0.000 2.073 82 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 82 R C 2.272 178.354 176.300 -0.363 0.000 1.134 82 R CA 1.409 57.214 56.100 -0.492 0.000 0.952 82 R CB -1.022 29.104 30.300 -0.289 0.000 0.850 82 R HN 0.471 nan 8.270 nan 0.000 0.433 83 V N 0.376 120.175 119.914 -0.191 0.000 2.343 83 V HA -0.157 3.962 4.120 -0.000 0.000 0.247 83 V C 2.513 178.527 176.094 -0.133 0.000 1.051 83 V CA 2.046 64.268 62.300 -0.130 0.000 1.036 83 V CB -1.129 30.646 31.823 -0.079 0.000 0.654 83 V HN 0.470 nan 8.190 nan 0.000 0.451 84 G N -0.629 108.090 108.800 -0.136 0.000 2.442 84 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 84 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 84 G C 1.784 176.612 174.900 -0.119 0.000 1.141 84 G CA 1.185 46.221 45.100 -0.108 0.000 0.763 84 G HN 0.373 nan 8.290 nan 0.000 0.554 85 V N 0.749 120.548 119.914 -0.191 0.000 2.307 85 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 85 V C 2.707 178.749 176.094 -0.086 0.000 1.045 85 V CA 1.277 63.483 62.300 -0.157 0.000 1.024 85 V CB -0.213 31.453 31.823 -0.262 0.000 0.651 85 V HN 0.234 nan 8.190 nan 0.000 0.449 86 L N 0.911 122.068 121.223 -0.109 0.000 2.201 86 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 86 L C 2.810 179.646 176.870 -0.057 0.000 1.105 86 L CA 2.349 57.167 54.840 -0.036 0.000 0.775 86 L CB -1.745 40.301 42.059 -0.023 0.000 0.913 86 L HN 0.686 nan 8.230 nan 0.000 0.440 87 S N -0.454 115.205 115.700 -0.068 0.000 2.368 87 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 87 S C 1.888 176.461 174.600 -0.046 0.000 1.029 87 S CA 1.098 59.262 58.200 -0.059 0.000 0.988 87 S CB -0.216 62.951 63.200 -0.055 0.000 0.838 87 S HN 0.347 nan 8.310 nan 0.000 0.462 88 E N 2.283 122.460 120.200 -0.039 0.000 2.072 88 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 88 E C 0.072 176.662 176.600 -0.017 0.000 0.985 88 E CA 0.939 57.324 56.400 -0.025 0.000 0.801 88 E CB -0.559 29.129 29.700 -0.020 0.000 0.750 88 E HN 0.520 nan 8.360 nan 0.000 0.452 89 D N 1.253 121.647 120.400 -0.011 0.000 2.423 89 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 89 D C -0.071 176.218 176.300 -0.018 0.000 1.142 89 D CA 0.338 54.337 54.000 -0.002 0.000 0.884 89 D CB 0.731 41.542 40.800 0.019 0.000 1.199 89 D HN 0.109 nan 8.370 nan 0.000 0.438 90 K N 1.740 122.135 120.400 -0.009 0.000 2.138 90 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 90 K C 0.014 176.602 176.600 -0.020 0.000 1.015 90 K CA -0.255 56.024 56.287 -0.013 0.000 0.917 90 K CB 0.737 33.238 32.500 0.002 0.000 1.021 90 K HN 0.372 nan 8.250 nan 0.000 0.485 91 K N 0.263 120.648 120.400 -0.025 0.000 10.642 91 K HA -0.104 4.216 4.320 -0.000 0.000 1.164 91 K C -1.367 175.129 176.600 -0.173 0.000 2.521 91 K CA -0.227 56.045 56.287 -0.025 0.000 0.818 91 K CB -0.407 32.111 32.500 0.029 0.000 1.353 91 K HN 0.488 nan 8.250 nan 0.000 0.437 92 K N 1.586 121.825 120.400 -0.268 0.000 2.472 92 K HA -0.039 4.281 4.320 -0.000 0.000 0.280 92 K C 1.250 177.482 176.600 -0.613 0.000 1.028 92 K CA -0.101 55.962 56.287 -0.373 0.000 1.045 92 K CB 0.264 32.684 32.500 -0.133 0.000 0.902 92 K HN 0.387 nan 8.250 nan 0.000 0.478 93 L N 3.908 124.955 121.223 -0.293 0.000 2.079 93 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 93 L C 1.739 178.478 176.870 -0.218 0.000 1.081 93 L CA 1.964 56.675 54.840 -0.214 0.000 0.752 93 L CB -0.447 41.544 42.059 -0.113 0.000 0.896 93 L HN 0.753 nan 8.230 nan 0.000 0.433 94 D N -1.120 119.171 120.400 -0.183 0.000 2.087 94 D HA -0.280 4.360 4.640 -0.000 0.000 0.192 94 D C 2.206 178.475 176.300 -0.051 0.000 0.993 94 D CA 2.318 56.273 54.000 -0.075 0.000 0.828 94 D CB -0.273 40.530 40.800 0.004 0.000 0.968 94 D HN 0.626 nan 8.370 nan 0.000 0.448 95 Y N -0.217 120.093 120.300 0.016 0.000 2.263 95 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 95 Y C 2.403 178.324 175.900 0.036 0.000 1.130 95 Y CA 0.597 58.708 58.100 0.018 0.000 1.179 95 Y CB -1.168 37.298 38.460 0.010 0.000 0.998 95 Y HN -0.136 nan 8.280 nan 0.000 0.532 96 V N 1.553 121.280 119.914 -0.312 0.000 2.392 96 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 96 V C 2.371 178.494 176.094 0.048 0.000 1.059 96 V CA 2.025 64.283 62.300 -0.070 0.000 1.051 96 V CB -0.464 31.261 31.823 -0.163 0.000 0.658 96 V HN 0.682 nan 8.190 nan 0.000 0.455 97 L N -0.189 121.032 121.223 -0.004 0.000 2.056 97 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 97 L C 2.521 179.451 176.870 0.100 0.000 1.078 97 L CA 1.913 56.782 54.840 0.049 0.000 0.749 97 L CB -0.609 41.444 42.059 -0.010 0.000 0.901 97 L HN 0.391 nan 8.230 nan 0.000 0.433 98 A N -0.178 122.693 122.820 0.085 0.000 1.877 98 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 98 A C 1.286 178.938 177.584 0.114 0.000 1.186 98 A CA 0.993 53.086 52.037 0.093 0.000 0.620 98 A CB -0.421 18.634 19.000 0.093 0.000 0.822 98 A HN 0.507 nan 8.150 nan 0.000 0.443 99 L N -1.127 120.172 121.223 0.127 0.000 3.295 99 L HA -0.158 4.181 4.340 -0.000 0.000 0.686 99 L C 1.020 177.944 176.870 0.090 0.000 1.088 99 L CA 1.051 55.954 54.840 0.105 0.000 1.255 99 L CB -1.547 40.576 42.059 0.107 0.000 1.713 99 L HN 0.555 nan 8.230 nan 0.000 0.868 100 K N 3.100 123.548 120.400 0.079 0.000 2.025 100 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 100 K C 1.220 177.857 176.600 0.061 0.000 1.049 100 K CA 2.505 58.828 56.287 0.059 0.000 0.933 100 K CB 0.219 32.741 32.500 0.037 0.000 0.714 100 K HN 0.615 nan 8.250 nan 0.000 0.438 101 V N -0.408 119.535 119.914 0.048 0.000 3.432 101 V HA 0.070 4.190 4.120 -0.000 0.000 0.290 101 V C 1.665 177.771 176.094 0.020 0.000 1.591 101 V CA -0.032 62.289 62.300 0.036 0.000 1.069 101 V CB 0.896 32.735 31.823 0.027 0.000 0.892 101 V HN 0.250 nan 8.190 nan 0.000 0.436 102 E N 1.340 121.564 120.200 0.041 0.000 2.001 102 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 102 E C 0.400 177.008 176.600 0.014 0.000 1.002 102 E CA 1.700 58.128 56.400 0.047 0.000 0.819 102 E CB 0.270 30.040 29.700 0.117 0.000 0.769 102 E HN 0.474 nan 8.360 nan 0.000 0.454 103 D N -2.664 117.763 120.400 0.045 0.000 2.891 103 D HA 0.222 4.862 4.640 -0.000 0.000 0.224 103 D C -0.792 175.559 176.300 0.085 0.000 1.321 103 D CA -0.380 53.604 54.000 -0.026 0.000 0.929 103 D CB 0.527 41.368 40.800 0.068 0.000 1.551 103 D HN 0.153 nan 8.370 nan 0.000 0.574 104 F N 0.604 120.565 119.950 0.017 0.000 2.519 104 F HA -0.403 4.124 4.527 -0.000 0.000 0.765 104 F C 1.884 177.702 175.800 0.031 0.000 0.485 104 F CA 0.854 58.862 58.000 0.013 0.000 0.770 104 F CB -1.460 37.543 39.000 0.005 0.000 1.610 104 F HN 0.393 nan 8.300 nan 0.000 0.281 105 L N 0.039 121.420 121.223 0.263 0.000 1.989 105 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 105 L C 1.972 178.939 176.870 0.163 0.000 1.071 105 L CA 2.362 57.315 54.840 0.189 0.000 0.749 105 L CB -0.650 41.506 42.059 0.161 0.000 0.890 105 L HN 0.445 nan 8.230 nan 0.000 0.431 106 E N -0.554 119.731 120.200 0.142 0.000 2.482 106 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 106 E C 2.090 178.755 176.600 0.109 0.000 1.047 106 E CA -0.007 56.478 56.400 0.141 0.000 0.869 106 E CB 0.074 29.856 29.700 0.137 0.000 0.836 106 E HN 0.305 nan 8.360 nan 0.000 0.520 107 R N 1.980 122.525 120.500 0.076 0.000 2.148 107 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 107 R C 0.827 177.164 176.300 0.062 0.000 1.103 107 R CA 0.278 56.397 56.100 0.031 0.000 0.983 107 R CB -0.004 30.258 30.300 -0.064 0.000 0.874 107 R HN 0.071 nan 8.270 nan 0.000 0.451 108 R N 0.749 121.305 120.500 0.094 0.000 2.623 108 R HA -0.039 4.301 4.340 -0.000 0.000 0.271 108 R C 1.203 177.580 176.300 0.128 0.000 1.043 108 R CA -0.128 56.035 56.100 0.105 0.000 1.083 108 R CB 0.345 30.704 30.300 0.100 0.000 0.974 108 R HN 0.162 nan 8.270 nan 0.000 0.436 109 L N 1.521 122.848 121.223 0.174 0.000 2.079 109 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 109 L C 2.641 179.582 176.870 0.118 0.000 1.081 109 L CA 1.860 56.810 54.840 0.183 0.000 0.752 109 L CB -0.249 41.959 42.059 0.248 0.000 0.896 109 L HN 0.938 nan 8.230 nan 0.000 0.433 110 Q N -0.908 118.949 119.800 0.096 0.000 2.124 110 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 110 Q C 1.846 177.898 176.000 0.087 0.000 0.977 110 Q CA 2.325 58.165 55.803 0.062 0.000 0.850 110 Q CB -0.017 28.731 28.738 0.017 0.000 0.901 110 Q HN 0.502 nan 8.270 nan 0.000 0.429 111 T N 1.107 115.723 114.554 0.104 0.000 2.737 111 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 111 T C 1.776 176.591 174.700 0.192 0.000 1.038 111 T CA 1.116 63.306 62.100 0.150 0.000 1.144 111 T CB -0.113 68.853 68.868 0.164 0.000 0.866 111 T HN 0.315 nan 8.240 nan 0.000 0.434 112 Q N 0.906 120.792 119.800 0.143 0.000 2.096 112 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 112 Q C 2.825 178.885 176.000 0.100 0.000 0.982 112 Q CA 1.549 57.423 55.803 0.119 0.000 0.850 112 Q CB -0.996 27.802 28.738 0.100 0.000 0.901 112 Q HN 0.640 nan 8.270 nan 0.000 0.422 113 V N -1.316 118.657 119.914 0.098 0.000 2.332 113 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 113 V C 2.190 178.321 176.094 0.062 0.000 1.055 113 V CA 2.060 64.399 62.300 0.065 0.000 1.038 113 V CB -1.357 30.502 31.823 0.060 0.000 0.651 113 V HN 0.232 nan 8.190 nan 0.000 0.450 114 Y N 1.872 122.182 120.300 0.017 0.000 2.181 114 Y HA -0.162 4.387 4.550 -0.000 0.000 0.288 114 Y C 2.702 178.614 175.900 0.021 0.000 1.146 114 Y CA 2.365 60.472 58.100 0.012 0.000 1.164 114 Y CB -0.316 38.156 38.460 0.019 0.000 0.982 114 Y HN 0.259 nan 8.280 nan 0.000 0.515 115 K N 0.170 120.569 120.400 -0.002 0.000 2.147 115 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 115 K C 1.886 178.403 176.600 -0.139 0.000 1.049 115 K CA 1.534 57.776 56.287 -0.075 0.000 0.936 115 K CB -0.297 32.252 32.500 0.081 0.000 0.722 115 K HN 0.446 nan 8.250 nan 0.000 0.446 116 L N -0.738 120.433 121.223 -0.086 0.000 2.362 116 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 116 L C 1.418 178.213 176.870 -0.125 0.000 1.134 116 L CA 0.906 55.707 54.840 -0.065 0.000 0.807 116 L CB -0.221 41.832 42.059 -0.009 0.000 0.927 116 L HN 0.642 nan 8.230 nan 0.000 0.447 117 G N -1.152 107.510 108.800 -0.229 0.000 2.175 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 117 G C 0.868 175.599 174.900 -0.282 0.000 0.982 117 G CA 0.133 45.078 45.100 -0.259 0.000 0.641 117 G HN 0.102 nan 8.290 nan 0.000 0.527 118 L N 0.254 121.319 121.223 -0.263 0.000 2.017 118 L HA 0.269 4.609 4.340 -0.000 0.000 0.208 118 L C 1.966 178.673 176.870 -0.270 0.000 1.073 118 L CA 2.369 56.990 54.840 -0.366 0.000 0.745 118 L CB -1.593 40.333 42.059 -0.222 0.000 0.894 118 L HN 0.766 nan 8.230 nan 0.000 0.432 119 A N -0.997 121.747 122.820 -0.126 0.000 2.337 119 A HA 0.408 4.728 4.320 -0.000 0.000 0.331 119 A C 1.067 178.621 177.584 -0.050 0.000 1.137 119 A CA -0.556 51.449 52.037 -0.054 0.000 0.807 119 A CB 1.173 20.284 19.000 0.185 0.000 1.250 119 A HN 0.124 nan 8.150 nan 0.000 0.468 120 K N 0.387 120.718 120.400 -0.115 0.000 2.097 120 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 120 K C 0.845 177.609 176.600 0.273 0.000 1.050 120 K CA 1.681 57.962 56.287 -0.010 0.000 0.938 120 K CB -0.084 32.359 32.500 -0.096 0.000 0.718 120 K HN 0.793 nan 8.250 nan 0.000 0.442 121 S N -1.043 114.817 115.700 0.266 0.000 2.709 121 S HA 0.237 4.707 4.470 -0.000 0.000 0.302 121 S C 1.124 175.776 174.600 0.086 0.000 1.127 121 S CA -0.559 57.742 58.200 0.167 0.000 0.905 121 S CB 1.607 64.848 63.200 0.068 0.000 1.151 121 S HN -0.054 nan 8.310 nan 0.000 0.510 122 V N -1.062 118.640 119.914 -0.354 0.000 2.427 122 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 122 V C 2.249 178.287 176.094 -0.093 0.000 1.051 122 V CA 2.349 64.461 62.300 -0.314 0.000 1.048 122 V CB -1.843 29.651 31.823 -0.549 0.000 0.666 122 V HN 1.045 nan 8.190 nan 0.000 0.456 123 H N -0.502 118.503 119.070 -0.109 0.000 2.357 123 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 123 H C 2.433 177.768 175.328 0.013 0.000 1.082 123 H CA 2.082 58.100 56.048 -0.049 0.000 1.342 123 H CB -0.242 29.498 29.762 -0.036 0.000 1.389 123 H HN 0.577 nan 8.280 nan 0.000 0.511 124 H N -0.039 119.123 119.070 0.153 0.000 2.352 124 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 124 H C 2.164 177.531 175.328 0.065 0.000 1.097 124 H CA 1.456 57.577 56.048 0.121 0.000 1.311 124 H CB -0.237 29.579 29.762 0.090 0.000 1.377 124 H HN 0.545 nan 8.280 nan 0.000 0.504 125 A N 1.256 124.201 122.820 0.208 0.000 1.933 125 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 125 A C 2.596 180.198 177.584 0.031 0.000 1.175 125 A CA 1.473 53.592 52.037 0.137 0.000 0.628 125 A CB -0.635 18.456 19.000 0.152 0.000 0.814 125 A HN 0.419 nan 8.150 nan 0.000 0.444 126 R N 0.069 120.536 120.500 -0.056 0.000 2.081 126 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 126 R C 2.146 178.372 176.300 -0.123 0.000 1.131 126 R CA 2.072 58.092 56.100 -0.133 0.000 0.960 126 R CB -0.516 29.601 30.300 -0.305 0.000 0.856 126 R HN 0.532 nan 8.270 nan 0.000 0.436 127 V N -0.982 118.853 119.914 -0.131 0.000 2.427 127 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 127 V C 2.206 178.271 176.094 -0.048 0.000 1.051 127 V CA 1.449 63.691 62.300 -0.097 0.000 1.048 127 V CB -0.655 31.107 31.823 -0.103 0.000 0.666 127 V HN 0.240 nan 8.190 nan 0.000 0.456 128 L N -0.523 120.701 121.223 0.002 0.000 2.046 128 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 128 L C 2.763 179.652 176.870 0.032 0.000 1.077 128 L CA 1.848 56.759 54.840 0.120 0.000 0.747 128 L CB -0.642 41.508 42.059 0.152 0.000 0.896 128 L HN 0.326 nan 8.230 nan 0.000 0.432 129 I N -0.214 120.355 120.570 -0.002 0.000 2.252 129 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 129 I C 2.529 178.608 176.117 -0.063 0.000 1.102 129 I CA 1.932 63.216 61.300 -0.027 0.000 1.385 129 I CB -0.415 37.578 38.000 -0.012 0.000 1.064 129 I HN 0.289 nan 8.210 nan 0.000 0.414 130 T N -0.228 114.285 114.554 -0.069 0.000 2.821 130 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 130 T C 1.741 176.371 174.700 -0.116 0.000 1.046 130 T CA 1.714 63.768 62.100 -0.077 0.000 1.139 130 T CB -0.068 68.759 68.868 -0.068 0.000 0.871 130 T HN 0.317 nan 8.240 nan 0.000 0.454 131 Q N 0.396 120.094 119.800 -0.170 0.000 2.437 131 Q HA 0.112 4.452 4.340 -0.000 0.000 0.210 131 Q C 1.045 176.768 176.000 -0.462 0.000 0.972 131 Q CA 0.918 56.531 55.803 -0.317 0.000 0.903 131 Q CB -0.098 28.401 28.738 -0.398 0.000 0.967 131 Q HN 0.566 nan 8.270 nan 0.000 0.486 132 R N -1.897 118.420 120.500 -0.305 0.000 3.854 132 R HA -0.144 4.196 4.340 -0.000 0.000 0.430 132 R C -0.432 175.753 176.300 -0.192 0.000 1.068 132 R CA 0.758 56.731 56.100 -0.212 0.000 1.104 132 R CB -2.280 27.923 30.300 -0.162 0.000 1.729 132 R HN 0.402 nan 8.270 nan 0.000 0.533 133 H N 0.345 119.405 119.070 -0.016 0.000 2.669 133 H HA 0.217 4.773 4.556 -0.000 0.000 0.297 133 H C 0.633 175.931 175.328 -0.049 0.000 1.071 133 H CA 0.577 56.613 56.048 -0.019 0.000 1.182 133 H CB 0.133 29.892 29.762 -0.005 0.000 1.343 133 H HN 0.099 nan 8.280 nan 0.000 0.582 134 I N 0.162 120.735 120.570 0.006 0.000 2.828 134 I HA 0.568 4.737 4.170 -0.000 0.000 0.302 134 I C 0.074 176.155 176.117 -0.061 0.000 1.101 134 I CA -1.095 60.187 61.300 -0.030 0.000 1.031 134 I CB 2.133 40.121 38.000 -0.021 0.000 1.231 134 I HN 0.001 nan 8.210 nan 0.000 0.427 135 A N 3.827 126.607 122.820 -0.066 0.000 2.498 135 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 135 A C -1.154 176.401 177.584 -0.049 0.000 1.075 135 A CA -0.552 51.454 52.037 -0.052 0.000 0.714 135 A CB 2.120 21.112 19.000 -0.013 0.000 1.299 135 A HN 0.721 nan 8.150 nan 0.000 0.407 136 V N -1.145 118.722 119.914 -0.078 0.000 2.509 136 V HA 0.721 4.841 4.120 -0.000 0.000 0.289 136 V C 0.514 176.584 176.094 -0.039 0.000 1.026 136 V CA 0.078 62.335 62.300 -0.071 0.000 0.872 136 V CB 0.288 32.004 31.823 -0.178 0.000 1.017 136 V HN 2.691 nan 8.190 nan 0.000 0.436 137 G N 2.991 111.793 108.800 0.004 0.000 2.160 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 137 G C 0.638 175.547 174.900 0.016 0.000 1.008 137 G CA 0.795 45.903 45.100 0.014 0.000 0.724 137 G HN 1.426 nan 8.290 nan 0.000 0.514 138 K N -2.802 117.611 120.400 0.022 0.000 3.471 138 K HA -0.272 4.048 4.320 -0.000 0.000 0.289 138 K C 0.938 177.569 176.600 0.052 0.000 0.879 138 K CA 1.993 58.312 56.287 0.053 0.000 1.257 138 K CB -0.832 31.710 32.500 0.070 0.000 1.334 138 K HN 0.751 nan 8.250 nan 0.000 0.491 139 Q N 1.828 121.635 119.800 0.013 0.000 2.313 139 Q HA 0.374 4.714 4.340 -0.000 0.000 0.266 139 Q C -0.457 175.521 176.000 -0.038 0.000 0.989 139 Q CA 0.150 55.950 55.803 -0.004 0.000 0.890 139 Q CB 0.753 29.475 28.738 -0.026 0.000 1.200 139 Q HN 0.321 nan 8.270 nan 0.000 0.396 140 I N 4.320 124.878 120.570 -0.020 0.000 2.441 140 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 140 I C -1.160 174.898 176.117 -0.097 0.000 1.049 140 I CA -0.504 60.770 61.300 -0.043 0.000 1.381 140 I CB 0.592 38.590 38.000 -0.005 0.000 1.409 140 I HN 0.418 nan 8.210 nan 0.000 0.523 141 V N 7.475 127.299 119.914 -0.150 0.000 2.531 141 V HA 0.317 4.436 4.120 -0.000 0.000 0.301 141 V C -0.124 175.891 176.094 -0.132 0.000 1.034 141 V CA -0.748 61.433 62.300 -0.198 0.000 0.865 141 V CB 1.720 33.283 31.823 -0.434 0.000 0.995 141 V HN 0.851 nan 8.190 nan 0.000 0.424 142 N N 4.250 122.899 118.700 -0.084 0.000 2.535 142 N HA 0.236 4.976 4.740 -0.000 0.000 0.294 142 N C -0.624 174.870 175.510 -0.027 0.000 1.408 142 N CA -0.132 52.882 53.050 -0.061 0.000 0.927 142 N CB 1.128 39.577 38.487 -0.064 0.000 1.276 142 N HN 0.672 nan 8.380 nan 0.000 0.505 143 I N 0.667 121.236 120.570 -0.001 0.000 2.354 143 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 143 I C -1.905 174.269 176.117 0.096 0.000 1.007 143 I CA -2.565 58.772 61.300 0.062 0.000 1.167 143 I CB 2.413 40.490 38.000 0.128 0.000 1.320 143 I HN -0.199 nan 8.210 nan 0.000 0.458 144 P HA -0.112 nan 4.420 nan 0.000 0.220 144 P C 1.348 178.704 177.300 0.094 0.000 1.148 144 P CA 1.047 64.180 63.100 0.055 0.000 0.803 144 P CB 0.151 31.850 31.700 -0.002 0.000 0.782 145 S N -1.912 113.846 115.700 0.097 0.000 2.561 145 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 145 S C 0.579 175.248 174.600 0.116 0.000 0.977 145 S CA -0.343 57.910 58.200 0.089 0.000 0.926 145 S CB -1.445 61.792 63.200 0.063 0.000 0.769 145 S HN -0.018 nan 8.310 nan 0.000 0.533 146 F N 2.630 122.595 119.950 0.025 0.000 2.623 146 F HA 0.337 4.864 4.527 -0.000 0.000 0.383 146 F C 0.191 176.010 175.800 0.032 0.000 1.077 146 F CA -0.350 57.666 58.000 0.026 0.000 1.268 146 F CB 0.211 39.222 39.000 0.019 0.000 1.053 146 F HN 0.035 nan 8.300 nan 0.000 0.571 147 M N 6.788 126.025 119.600 -0.605 0.000 2.084 147 M HA 0.286 4.766 4.480 -0.000 0.000 0.351 147 M C -0.793 175.295 176.300 -0.352 0.000 1.240 147 M CA -0.219 54.876 55.300 -0.342 0.000 1.083 147 M CB 1.035 33.457 32.600 -0.297 0.000 1.593 147 M HN 0.223 nan 8.290 nan 0.000 0.463 148 V N 5.098 124.999 119.914 -0.021 0.000 2.498 148 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 148 V C 0.623 176.717 176.094 0.000 0.000 1.048 148 V CA -0.530 61.830 62.300 0.101 0.000 0.967 148 V CB 0.644 32.555 31.823 0.147 0.000 0.988 148 V HN 0.749 nan 8.190 nan 0.000 0.473 149 R N 3.005 123.515 120.500 0.018 0.000 2.700 149 R HA 0.616 4.956 4.340 -0.000 0.000 0.253 149 R C -1.011 175.294 176.300 0.008 0.000 1.091 149 R CA -1.025 55.063 56.100 -0.019 0.000 1.104 149 R CB 0.716 31.003 30.300 -0.021 0.000 1.202 149 R HN 0.381 nan 8.270 nan 0.000 0.532 150 L N 1.265 122.485 121.223 -0.006 0.000 2.467 150 L HA 0.036 4.375 4.340 -0.000 0.000 0.270 150 L C 0.612 177.492 176.870 0.016 0.000 1.205 150 L CA 0.748 55.591 54.840 0.005 0.000 0.828 150 L CB 0.077 42.135 42.059 -0.003 0.000 1.101 150 L HN 0.696 nan 8.230 nan 0.000 0.479 151 D N -0.662 119.750 120.400 0.020 0.000 2.907 151 D HA -0.161 4.479 4.640 -0.000 0.000 0.226 151 D C -0.435 175.884 176.300 0.033 0.000 1.141 151 D CA 0.991 55.004 54.000 0.022 0.000 0.779 151 D CB -0.841 39.969 40.800 0.017 0.000 1.095 151 D HN 0.740 nan 8.370 nan 0.000 0.430 152 S N -0.643 115.084 115.700 0.045 0.000 2.568 152 S HA 0.708 5.178 4.470 -0.000 0.000 0.302 152 S C -0.161 174.470 174.600 0.051 0.000 1.082 152 S CA -0.819 57.416 58.200 0.058 0.000 1.009 152 S CB 2.157 65.414 63.200 0.095 0.000 1.069 152 S HN 0.335 nan 8.310 nan 0.000 0.500 153 E N 0.461 120.688 120.200 0.045 0.000 2.166 153 E HA 0.585 4.935 4.350 -0.000 0.000 0.275 153 E C -1.494 175.138 176.600 0.053 0.000 0.941 153 E CA -1.073 55.353 56.400 0.043 0.000 0.784 153 E CB 0.951 30.667 29.700 0.026 0.000 1.115 153 E HN 0.315 nan 8.360 nan 0.000 0.399 154 K N 2.379 122.819 120.400 0.066 0.000 2.419 154 K HA 0.245 4.565 4.320 -0.000 0.000 0.244 154 K C -1.263 175.396 176.600 0.098 0.000 1.045 154 K CA -0.603 55.723 56.287 0.065 0.000 1.004 154 K CB 0.446 32.982 32.500 0.059 0.000 1.376 154 K HN 0.526 nan 8.250 nan 0.000 0.460 155 H N 1.465 120.521 119.070 -0.024 0.000 2.488 155 H HA 0.371 4.927 4.556 -0.000 0.000 0.347 155 H C -0.367 174.943 175.328 -0.030 0.000 1.174 155 H CA -0.843 55.176 56.048 -0.048 0.000 1.307 155 H CB 0.737 30.416 29.762 -0.138 0.000 1.517 155 H HN 0.387 nan 8.280 nan 0.000 0.554 156 I N 2.963 123.084 120.570 -0.749 0.000 2.396 156 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 156 I C -0.090 175.540 176.117 -0.812 0.000 0.999 156 I CA -0.287 60.739 61.300 -0.457 0.000 1.310 156 I CB 0.413 38.476 38.000 0.105 0.000 1.404 156 I HN 0.849 nan 8.210 nan 0.000 0.496 157 D N 4.701 124.908 120.400 -0.321 0.000 2.478 157 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 157 D C 0.821 177.008 176.300 -0.189 0.000 1.154 157 D CA 0.435 54.303 54.000 -0.219 0.000 0.874 157 D CB 0.532 41.368 40.800 0.060 0.000 1.198 157 D HN 0.353 nan 8.370 nan 0.000 0.455 158 F N 2.333 122.314 119.950 0.051 0.000 2.069 158 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 158 F C 2.519 178.351 175.800 0.054 0.000 1.113 158 F CA 1.306 59.357 58.000 0.083 0.000 1.214 158 F CB -0.915 38.139 39.000 0.090 0.000 0.978 158 F HN 0.487 nan 8.300 nan 0.000 0.474 159 A N -0.241 122.758 122.820 0.298 0.000 1.908 159 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 159 A C -1.167 176.491 177.584 0.123 0.000 1.181 159 A CA 0.772 52.920 52.037 0.185 0.000 0.627 159 A CB -2.131 16.972 19.000 0.170 0.000 0.818 159 A HN 0.177 nan 8.150 nan 0.000 0.445 160 P HA 0.440 nan 4.420 nan 0.000 0.278 160 P C -0.523 176.816 177.300 0.066 0.000 1.258 160 P CA 0.280 63.395 63.100 0.023 0.000 0.811 160 P CB 1.369 33.023 31.700 -0.077 0.000 1.063 161 T N -1.041 113.574 114.554 0.102 0.000 3.987 161 T HA 0.391 4.741 4.350 -0.000 0.000 0.439 161 T C -0.499 174.337 174.700 0.227 0.000 1.283 161 T CA -0.122 62.134 62.100 0.261 0.000 1.095 161 T CB -0.358 68.575 68.868 0.109 0.000 1.338 161 T HN 0.369 nan 8.240 nan 0.000 0.448 162 S N 3.681 119.559 115.700 0.296 0.000 6.176 162 S HA 0.294 4.764 4.470 -0.000 0.000 0.108 162 S C -2.011 172.605 174.600 0.027 0.000 1.234 162 S CA 0.106 58.367 58.200 0.102 0.000 1.275 162 S CB -0.441 62.755 63.200 -0.008 0.000 1.979 162 S HN 0.582 nan 8.310 nan 0.000 0.622 163 P HA 0.067 nan 4.420 nan 0.000 0.234 163 P C 0.603 177.770 177.300 -0.221 0.000 1.162 163 P CA 0.846 63.812 63.100 -0.224 0.000 0.759 163 P CB -0.373 31.140 31.700 -0.312 0.000 0.813 164 F N 0.367 120.290 119.950 -0.046 0.000 2.161 164 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 164 F C 2.027 177.808 175.800 -0.032 0.000 1.089 164 F CA 1.124 59.102 58.000 -0.037 0.000 1.282 164 F CB -1.444 37.539 39.000 -0.027 0.000 1.010 164 F HN -0.088 nan 8.300 nan 0.000 0.485 165 G N -1.170 107.724 108.800 0.156 0.000 2.491 165 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 165 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 165 G C 1.092 176.007 174.900 0.026 0.000 1.266 165 G CA 0.081 45.227 45.100 0.078 0.000 0.844 165 G HN 0.672 nan 8.290 nan 0.000 0.571 166 G N 0.609 109.418 108.800 0.015 0.000 2.363 166 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.238 166 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.238 166 G C 1.603 176.495 174.900 -0.013 0.000 1.062 166 G CA 1.162 46.258 45.100 -0.007 0.000 0.629 166 G HN 1.786 nan 8.290 nan 0.000 0.514 167 A N 0.561 123.377 122.820 -0.008 0.000 2.067 167 A HA 0.248 4.568 4.320 -0.000 0.000 0.219 167 A C 2.084 179.675 177.584 0.011 0.000 1.158 167 A CA 2.220 54.250 52.037 -0.012 0.000 0.661 167 A CB -0.481 18.518 19.000 -0.001 0.000 0.801 167 A HN 0.689 nan 8.150 nan 0.000 0.452 168 R N 0.367 120.882 120.500 0.025 0.000 2.094 168 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 168 R C -0.670 175.636 176.300 0.010 0.000 1.137 168 R CA 2.126 58.241 56.100 0.024 0.000 0.943 168 R CB -1.099 29.215 30.300 0.023 0.000 0.850 168 R HN 0.457 nan 8.270 nan 0.000 0.433 169 P HA 0.015 nan 4.420 nan 0.000 0.219 169 P C 0.422 177.718 177.300 -0.006 0.000 1.150 169 P CA 0.966 64.065 63.100 -0.002 0.000 0.814 169 P CB -0.316 31.381 31.700 -0.004 0.000 0.787 170 G N 0.962 109.755 108.800 -0.012 0.000 2.398 170 G HA2 0.133 4.093 3.960 -0.000 0.000 0.246 170 G HA3 0.133 4.093 3.960 -0.000 0.000 0.246 170 G C -0.099 174.792 174.900 -0.015 0.000 1.289 170 G CA -0.341 44.747 45.100 -0.020 0.000 0.869 170 G HN 0.160 nan 8.290 nan 0.000 0.543 171 R N 0.715 121.206 120.500 -0.016 0.000 2.546 171 R HA 0.607 4.946 4.340 -0.000 0.000 0.266 171 R C -0.617 175.674 176.300 -0.016 0.000 1.086 171 R CA -0.518 55.575 56.100 -0.012 0.000 1.160 171 R CB 1.060 31.355 30.300 -0.009 0.000 1.138 171 R HN 0.309 nan 8.270 nan 0.000 0.567 172 V N 1.092 120.999 119.914 -0.010 0.000 3.040 172 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 172 V C -0.335 175.757 176.094 -0.005 0.000 1.115 172 V CA -1.037 61.256 62.300 -0.011 0.000 0.998 172 V CB 1.744 33.563 31.823 -0.006 0.000 1.042 172 V HN 1.045 nan 8.190 nan 0.000 0.433 173 A N 1.611 124.431 122.820 -0.001 0.000 2.555 173 A HA 0.210 4.530 4.320 -0.000 0.000 0.233 173 A C 1.254 178.840 177.584 0.004 0.000 1.060 173 A CA 0.328 52.367 52.037 0.004 0.000 0.759 173 A CB -0.143 18.865 19.000 0.013 0.000 0.995 173 A HN 0.919 nan 8.150 nan 0.000 0.506 174 R N 0.350 120.850 120.500 0.001 0.000 2.152 174 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 174 R C 1.695 177.997 176.300 0.003 0.000 1.117 174 R CA 1.698 57.798 56.100 0.000 0.000 0.981 174 R CB -0.278 30.020 30.300 -0.004 0.000 0.870 174 R HN 0.754 nan 8.270 nan 0.000 0.451 175 R N 0.741 121.244 120.500 0.006 0.000 2.148 175 R HA 0.036 4.376 4.340 -0.000 0.000 0.227 175 R C 0.279 176.587 176.300 0.014 0.000 1.103 175 R CA 1.127 57.233 56.100 0.009 0.000 0.983 175 R CB -0.514 29.794 30.300 0.012 0.000 0.874 175 R HN 0.478 nan 8.270 nan 0.000 0.451 176 N N -0.594 118.115 118.700 0.016 0.000 2.815 176 N HA 0.681 5.421 4.740 -0.000 0.000 0.315 176 N C -1.088 174.431 175.510 0.016 0.000 1.320 176 N CA -0.747 52.315 53.050 0.019 0.000 0.846 176 N CB 1.366 39.868 38.487 0.025 0.000 1.344 176 N HN -0.033 nan 8.380 nan 0.000 0.593 177 A N -1.942 120.890 122.820 0.020 0.000 2.597 177 A HA 0.818 5.138 4.320 -0.000 0.000 0.292 177 A C -1.875 175.725 177.584 0.026 0.000 1.057 177 A CA -0.281 51.767 52.037 0.018 0.000 0.674 177 A CB 0.956 19.964 19.000 0.014 0.000 1.278 177 A HN 1.245 nan 8.150 nan 0.000 0.416 178 A N 0.838 123.675 122.820 0.029 0.000 2.574 178 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 178 A C -0.622 176.985 177.584 0.038 0.000 1.062 178 A CA -0.506 51.557 52.037 0.044 0.000 0.686 178 A CB 1.193 20.233 19.000 0.067 0.000 1.285 178 A HN 1.673 nan 8.150 nan 0.000 0.403 179 R N 1.047 121.567 120.500 0.034 0.000 2.265 179 R HA 0.557 4.897 4.340 -0.000 0.000 0.328 179 R C -0.520 175.789 176.300 0.016 0.000 0.969 179 R CA -0.707 55.403 56.100 0.016 0.000 0.832 179 R CB 1.193 31.490 30.300 -0.004 0.000 1.139 179 R HN 0.434 nan 8.270 nan 0.000 0.457 180 K N 2.543 122.956 120.400 0.022 0.000 2.147 180 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 180 K C 1.869 178.427 176.600 -0.071 0.000 1.049 180 K CA 1.973 58.275 56.287 0.025 0.000 0.936 180 K CB -0.299 32.227 32.500 0.043 0.000 0.722 180 K HN 0.751 nan 8.250 nan 0.000 0.446 181 A N 1.393 124.177 122.820 -0.059 0.000 1.858 181 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 181 A C 1.925 179.435 177.584 -0.124 0.000 1.190 181 A CA 1.512 53.500 52.037 -0.082 0.000 0.617 181 A CB -0.330 18.640 19.000 -0.050 0.000 0.827 181 A HN 0.192 nan 8.150 nan 0.000 0.443 182 E N -1.182 118.957 120.200 -0.102 0.000 2.347 182 E HA 0.141 4.491 4.350 -0.000 0.000 0.196 182 E C 0.959 177.503 176.600 -0.093 0.000 1.008 182 E CA 0.799 57.135 56.400 -0.108 0.000 0.852 182 E CB -0.258 29.375 29.700 -0.113 0.000 0.783 182 E HN 0.889 nan 8.360 nan 0.000 0.505 183 A N 1.302 124.003 122.820 -0.198 0.000 2.869 183 A HA -0.181 4.139 4.320 -0.000 0.000 0.280 183 A C 0.600 178.262 177.584 0.131 0.000 1.458 183 A CA 0.815 52.639 52.037 -0.355 0.000 0.776 183 A CB -2.299 16.024 19.000 -1.129 0.000 1.028 183 A HN 0.325 nan 8.150 nan 0.000 0.547 184 S N -1.180 114.593 115.700 0.122 0.000 2.689 184 S HA 0.974 5.444 4.470 -0.000 0.000 0.306 184 S C 0.171 174.831 174.600 0.101 0.000 1.104 184 S CA 0.090 58.374 58.200 0.141 0.000 0.973 184 S CB 2.213 65.434 63.200 0.037 0.000 1.121 184 S HN 2.213 nan 8.310 nan 0.000 0.523 185 G N -0.107 108.744 108.800 0.084 0.000 2.646 185 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 185 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 185 G C -2.198 172.732 174.900 0.050 0.000 1.445 185 G CA -0.795 44.343 45.100 0.063 0.000 0.814 185 G HN 0.665 nan 8.290 nan 0.000 0.495 186 E N -0.783 119.441 120.200 0.039 0.000 2.317 186 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 186 E C -0.296 176.325 176.600 0.035 0.000 0.885 186 E CA -0.684 55.738 56.400 0.036 0.000 0.760 186 E CB 2.365 32.081 29.700 0.026 0.000 1.227 186 E HN 0.792 nan 8.360 nan 0.000 0.434 187 A N 1.702 124.545 122.820 0.038 0.000 2.391 187 A HA 0.563 4.883 4.320 -0.000 0.000 0.316 187 A C 0.902 178.500 177.584 0.024 0.000 1.381 187 A CA 0.166 52.224 52.037 0.034 0.000 0.998 187 A CB -0.024 19.001 19.000 0.041 0.000 1.147 187 A HN 0.720 nan 8.150 nan 0.000 0.545 188 A N 2.552 125.383 122.820 0.018 0.000 1.873 188 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 188 A C 0.822 178.411 177.584 0.008 0.000 1.186 188 A CA 1.648 53.692 52.037 0.012 0.000 0.616 188 A CB -0.155 18.851 19.000 0.010 0.000 0.823 188 A HN 0.876 nan 8.150 nan 0.000 0.442 189 D N -1.612 118.792 120.400 0.007 0.000 2.694 189 D HA 0.077 4.716 4.640 -0.000 0.000 0.260 189 D C -1.221 175.080 176.300 0.002 0.000 1.250 189 D CA -0.589 53.412 54.000 0.002 0.000 0.763 189 D CB 0.030 40.831 40.800 0.001 0.000 1.311 189 D HN 0.204 nan 8.370 nan 0.000 0.420 190 E N 0.388 120.586 120.200 -0.003 0.000 2.383 190 E HA 0.384 4.734 4.350 -0.000 0.000 0.257 190 E C -0.314 176.294 176.600 0.013 0.000 1.079 190 E CA -0.354 56.046 56.400 0.001 0.000 0.934 190 E CB 0.314 30.011 29.700 -0.006 0.000 0.978 190 E HN 0.535 nan 8.360 nan 0.000 0.462 191 A N 3.926 126.758 122.820 0.020 0.000 2.363 191 A HA 0.163 4.483 4.320 -0.000 0.000 0.270 191 A C 0.027 177.626 177.584 0.025 0.000 1.121 191 A CA -0.545 51.502 52.037 0.017 0.000 0.800 191 A CB 0.473 19.485 19.000 0.020 0.000 1.052 191 A HN 0.721 nan 8.150 nan 0.000 0.493 192 D N 0.518 120.914 120.400 -0.007 0.000 2.377 192 D HA 0.136 4.775 4.640 -0.000 0.000 0.245 192 D C 1.522 177.797 176.300 -0.042 0.000 1.196 192 D CA 0.377 54.350 54.000 -0.046 0.000 0.962 192 D CB 0.671 41.393 40.800 -0.131 0.000 1.127 192 D HN 0.677 nan 8.370 nan 0.000 0.471 193 E N 0.801 120.951 120.200 -0.083 0.000 2.153 193 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 193 E C 1.707 178.271 176.600 -0.061 0.000 0.988 193 E CA 1.072 57.459 56.400 -0.022 0.000 0.811 193 E CB -0.289 29.427 29.700 0.027 0.000 0.746 193 E HN 0.354 nan 8.360 nan 0.000 0.466 194 A N 1.989 124.740 122.820 -0.115 0.000 1.940 194 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 194 A C 1.781 179.333 177.584 -0.053 0.000 1.176 194 A CA 1.858 53.844 52.037 -0.085 0.000 0.631 194 A CB -0.493 18.448 19.000 -0.098 0.000 0.814 194 A HN 0.220 nan 8.150 nan 0.000 0.446 195 D N -0.075 120.297 120.400 -0.046 0.000 2.144 195 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 195 D C 1.208 177.500 176.300 -0.015 0.000 0.984 195 D CA 1.161 55.146 54.000 -0.025 0.000 0.834 195 D CB -0.369 40.423 40.800 -0.014 0.000 0.955 195 D HN 0.629 nan 8.370 nan 0.000 0.465 196 E N 0.000 120.192 120.200 -0.013 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 196 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440