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 2gfn_1_A DATA FIRST_RESID 4 DATA SEQUENCE IVDHDERRRA LADAVLALIA REGISAVTTR AVAEESGWST GVLNHYFGSR DATA SEQUENCE HELLLAALRR AGDIQGDRYR TILDEEGAGP IEKLRNITAS ILPLDERRLA DATA SEQUENCE XTRVFLFFYA EGXXXXTARG EIAAFLARWR GVVRESVVAA QREGTVSTDL DATA SEQUENCE DADAVTVALV ALTDGLALQA ILDPVVXKAI SAEDAAARCV DAAVRR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.109 176.117 -0.013 0.000 1.063 4 I CA 0.000 61.315 61.300 0.025 0.000 1.566 4 I CB 0.000 38.018 38.000 0.030 0.000 1.214 5 V N 3.017 122.893 119.914 -0.062 0.000 2.735 5 V HA 0.759 4.879 4.120 0.000 0.000 0.310 5 V C -0.356 175.564 176.094 -0.290 0.000 1.061 5 V CA -0.883 61.297 62.300 -0.200 0.000 0.913 5 V CB 2.021 33.655 31.823 -0.315 0.000 1.005 5 V HN 0.963 nan 8.190 nan 0.000 0.428 6 D N 1.367 121.636 120.400 -0.219 0.000 2.325 6 D HA 0.217 4.857 4.640 0.000 0.000 0.251 6 D C 0.771 176.934 176.300 -0.228 0.000 1.196 6 D CA 0.084 53.995 54.000 -0.149 0.000 0.866 6 D CB 0.625 41.388 40.800 -0.062 0.000 1.101 6 D HN 0.615 nan 8.370 nan 0.000 0.476 7 H N 1.915 120.990 119.070 0.008 0.000 2.592 7 H HA 0.011 4.567 4.556 0.000 0.000 0.265 7 H C -0.041 175.287 175.328 0.001 0.000 0.955 7 H CA -0.021 56.031 56.048 0.005 0.000 1.175 7 H CB 0.599 30.364 29.762 0.006 0.000 1.433 7 H HN 0.423 nan 8.280 nan 0.000 0.537 8 D N 2.905 123.360 120.400 0.093 0.000 2.367 8 D HA -0.058 4.582 4.640 0.000 0.000 0.255 8 D C 1.470 177.764 176.300 -0.010 0.000 1.300 8 D CA -0.051 53.977 54.000 0.047 0.000 0.959 8 D CB 0.748 41.585 40.800 0.063 0.000 1.064 8 D HN 0.362 nan 8.370 nan 0.000 0.509 9 E N 4.708 124.906 120.200 -0.003 0.000 2.153 9 E HA -0.256 4.094 4.350 0.000 0.000 0.194 9 E C 1.626 178.182 176.600 -0.074 0.000 0.988 9 E CA 0.775 57.167 56.400 -0.014 0.000 0.811 9 E CB -0.218 29.494 29.700 0.021 0.000 0.746 9 E HN 0.511 nan 8.360 nan 0.000 0.466 10 R N 0.836 121.242 120.500 -0.157 0.000 2.073 10 R HA -0.004 4.336 4.340 0.000 0.000 0.229 10 R C 2.743 178.776 176.300 -0.445 0.000 1.120 10 R CA 1.254 57.114 56.100 -0.401 0.000 0.967 10 R CB -0.163 29.803 30.300 -0.557 0.000 0.862 10 R HN 0.095 nan 8.270 nan 0.000 0.436 11 R N 0.327 120.590 120.500 -0.396 0.000 2.115 11 R HA -0.081 4.259 4.340 0.000 0.000 0.230 11 R C 2.143 178.330 176.300 -0.189 0.000 1.111 11 R CA 1.309 57.137 56.100 -0.453 0.000 0.976 11 R CB -0.022 30.065 30.300 -0.354 0.000 0.870 11 R HN 0.234 nan 8.270 nan 0.000 0.445 12 R N -0.223 120.207 120.500 -0.117 0.000 2.073 12 R HA -0.092 4.248 4.340 0.000 0.000 0.234 12 R C 2.311 178.591 176.300 -0.032 0.000 1.134 12 R CA 1.465 57.532 56.100 -0.056 0.000 0.952 12 R CB -0.329 29.950 30.300 -0.034 0.000 0.850 12 R HN 0.217 nan 8.270 nan 0.000 0.433 13 A N 1.205 124.012 122.820 -0.021 0.000 1.902 13 A HA -0.142 4.178 4.320 0.000 0.000 0.217 13 A C 2.192 179.835 177.584 0.098 0.000 1.181 13 A CA 1.190 53.277 52.037 0.084 0.000 0.623 13 A CB -0.537 18.605 19.000 0.237 0.000 0.818 13 A HN 0.176 nan 8.150 nan 0.000 0.443 14 L N -0.805 120.424 121.223 0.011 0.000 2.017 14 L HA -0.203 4.137 4.340 0.000 0.000 0.208 14 L C 3.099 179.967 176.870 -0.004 0.000 1.073 14 L CA 1.179 56.042 54.840 0.039 0.000 0.745 14 L CB -0.539 41.514 42.059 -0.011 0.000 0.894 14 L HN 0.428 nan 8.230 nan 0.000 0.432 15 A N -0.400 122.400 122.820 -0.033 0.000 1.933 15 A HA -0.223 4.097 4.320 0.000 0.000 0.218 15 A C 1.916 179.472 177.584 -0.047 0.000 1.175 15 A CA 1.902 53.901 52.037 -0.064 0.000 0.628 15 A CB -0.489 18.480 19.000 -0.051 0.000 0.814 15 A HN 0.352 nan 8.150 nan 0.000 0.444 16 D N 0.134 120.524 120.400 -0.016 0.000 2.117 16 D HA -0.051 4.589 4.640 0.000 0.000 0.197 16 D C 2.240 178.537 176.300 -0.005 0.000 0.987 16 D CA 1.495 55.491 54.000 -0.006 0.000 0.829 16 D CB -0.416 40.392 40.800 0.013 0.000 0.961 16 D HN 0.414 nan 8.370 nan 0.000 0.460 17 A N 0.542 123.372 122.820 0.016 0.000 1.933 17 A HA -0.143 4.177 4.320 0.000 0.000 0.218 17 A C 2.518 180.086 177.584 -0.026 0.000 1.175 17 A CA 1.234 53.278 52.037 0.012 0.000 0.628 17 A CB -0.712 18.320 19.000 0.054 0.000 0.814 17 A HN 0.148 nan 8.150 nan 0.000 0.444 18 V N 0.061 119.942 119.914 -0.056 0.000 2.287 18 V HA -0.282 3.838 4.120 0.000 0.000 0.248 18 V C 2.569 178.610 176.094 -0.088 0.000 1.053 18 V CA 2.066 64.307 62.300 -0.098 0.000 1.027 18 V CB -0.836 30.891 31.823 -0.161 0.000 0.646 18 V HN 0.575 nan 8.190 nan 0.000 0.447 19 L N 0.051 121.232 121.223 -0.071 0.000 2.046 19 L HA -0.165 4.175 4.340 0.000 0.000 0.208 19 L C 2.766 179.607 176.870 -0.048 0.000 1.077 19 L CA 1.575 56.379 54.840 -0.059 0.000 0.747 19 L CB -0.846 41.188 42.059 -0.042 0.000 0.896 19 L HN 0.357 nan 8.230 nan 0.000 0.432 20 A N -0.139 122.659 122.820 -0.037 0.000 1.892 20 A HA -0.253 4.067 4.320 0.000 0.000 0.218 20 A C 2.209 179.770 177.584 -0.038 0.000 1.188 20 A CA 1.864 53.882 52.037 -0.031 0.000 0.631 20 A CB -0.757 18.230 19.000 -0.021 0.000 0.822 20 A HN 0.302 nan 8.150 nan 0.000 0.447 21 L N -0.126 121.070 121.223 -0.046 0.000 2.056 21 L HA -0.081 4.259 4.340 0.000 0.000 0.207 21 L C 2.303 179.135 176.870 -0.063 0.000 1.078 21 L CA 1.522 56.330 54.840 -0.052 0.000 0.749 21 L CB -0.506 41.518 42.059 -0.059 0.000 0.901 21 L HN 0.462 nan 8.230 nan 0.000 0.433 22 I N -0.961 119.563 120.570 -0.076 0.000 2.179 22 I HA -0.312 3.858 4.170 0.000 0.000 0.242 22 I C 2.550 178.631 176.117 -0.060 0.000 1.088 22 I CA 1.187 62.438 61.300 -0.082 0.000 1.357 22 I CB -0.635 37.306 38.000 -0.098 0.000 1.051 22 I HN 0.290 nan 8.210 nan 0.000 0.409 23 A N 0.682 123.473 122.820 -0.048 0.000 1.908 23 A HA -0.258 4.062 4.320 0.000 0.000 0.218 23 A C 2.454 180.018 177.584 -0.033 0.000 1.181 23 A CA 1.954 53.968 52.037 -0.037 0.000 0.627 23 A CB -0.630 18.352 19.000 -0.031 0.000 0.818 23 A HN 0.352 nan 8.150 nan 0.000 0.445 24 R N -0.845 119.634 120.500 -0.034 0.000 2.062 24 R HA -0.032 4.308 4.340 0.000 0.000 0.226 24 R C 1.251 177.533 176.300 -0.031 0.000 1.125 24 R CA 1.670 57.752 56.100 -0.030 0.000 0.966 24 R CB -0.032 30.251 30.300 -0.028 0.000 0.861 24 R HN 0.616 nan 8.270 nan 0.000 0.433 25 E N -1.411 118.766 120.200 -0.038 0.000 2.641 25 E HA 0.214 4.564 4.350 0.000 0.000 0.224 25 E C -0.301 176.271 176.600 -0.046 0.000 0.951 25 E CA 0.186 56.563 56.400 -0.038 0.000 1.102 25 E CB 1.760 31.437 29.700 -0.038 0.000 1.091 25 E HN 0.459 nan 8.360 nan 0.000 0.507 26 G N 1.500 110.268 108.800 -0.054 0.000 2.699 26 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 26 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 26 G C 0.455 175.297 174.900 -0.096 0.000 1.301 26 G CA -0.511 44.550 45.100 -0.064 0.000 0.816 26 G HN 0.087 nan 8.290 nan 0.000 0.595 27 I N 1.141 121.637 120.570 -0.123 0.000 2.335 27 I HA -0.231 3.939 4.170 0.000 0.000 0.251 27 I C 3.055 179.057 176.117 -0.191 0.000 1.129 27 I CA 2.408 63.582 61.300 -0.210 0.000 1.402 27 I CB -0.764 37.054 38.000 -0.302 0.000 1.069 27 I HN 0.825 nan 8.210 nan 0.000 0.424 28 S N 1.612 117.243 115.700 -0.115 0.000 2.399 28 S HA -0.124 4.346 4.470 0.000 0.000 0.231 28 S C 2.145 176.697 174.600 -0.080 0.000 1.022 28 S CA 0.939 59.088 58.200 -0.084 0.000 0.983 28 S CB -0.389 62.784 63.200 -0.045 0.000 0.803 28 S HN 0.421 nan 8.310 nan 0.000 0.480 29 A N 1.011 123.783 122.820 -0.080 0.000 2.168 29 A HA 0.346 4.666 4.320 0.000 0.000 0.215 29 A C 0.937 178.474 177.584 -0.079 0.000 1.152 29 A CA 0.376 52.373 52.037 -0.067 0.000 0.716 29 A CB -0.568 18.398 19.000 -0.057 0.000 0.794 29 A HN 0.432 nan 8.150 nan 0.000 0.465 30 V N 2.232 122.078 119.914 -0.114 0.000 2.439 30 V HA 0.402 4.522 4.120 0.000 0.000 0.271 30 V C 0.532 176.562 176.094 -0.107 0.000 1.040 30 V CA 0.701 62.924 62.300 -0.127 0.000 1.002 30 V CB -0.036 31.671 31.823 -0.192 0.000 1.000 30 V HN 0.607 nan 8.190 nan 0.000 0.477 31 T N 0.014 114.524 114.554 -0.072 0.000 2.843 31 T HA 0.262 4.612 4.350 0.000 0.000 0.302 31 T C 0.761 175.448 174.700 -0.021 0.000 1.232 31 T CA -0.153 61.921 62.100 -0.043 0.000 1.009 31 T CB 1.662 70.516 68.868 -0.023 0.000 1.254 31 T HN 0.296 nan 8.240 nan 0.000 0.504 32 T N 0.639 115.197 114.554 0.008 0.000 2.788 32 T HA -0.059 4.291 4.350 0.000 0.000 0.268 32 T C 2.011 176.744 174.700 0.054 0.000 1.044 32 T CA 1.368 63.496 62.100 0.048 0.000 1.139 32 T CB -0.255 68.662 68.868 0.081 0.000 0.867 32 T HN 0.541 nan 8.240 nan 0.000 0.454 33 R N 0.617 121.139 120.500 0.036 0.000 2.075 33 R HA 0.076 4.416 4.340 0.000 0.000 0.232 33 R C 2.772 179.087 176.300 0.026 0.000 1.126 33 R CA 1.224 57.346 56.100 0.035 0.000 0.963 33 R CB -0.350 29.964 30.300 0.023 0.000 0.858 33 R HN 0.335 nan 8.270 nan 0.000 0.435 34 A N 0.520 123.345 122.820 0.009 0.000 1.930 34 A HA -0.073 4.247 4.320 0.000 0.000 0.217 34 A C 2.276 179.864 177.584 0.006 0.000 1.175 34 A CA 1.098 53.135 52.037 -0.001 0.000 0.627 34 A CB -0.277 18.711 19.000 -0.020 0.000 0.815 34 A HN 0.103 nan 8.150 nan 0.000 0.443 35 V N -0.148 119.773 119.914 0.013 0.000 2.453 35 V HA -0.176 3.944 4.120 0.000 0.000 0.247 35 V C 3.021 179.166 176.094 0.084 0.000 1.048 35 V CA 1.629 63.948 62.300 0.032 0.000 1.049 35 V CB -1.247 30.584 31.823 0.013 0.000 0.672 35 V HN 0.587 nan 8.190 nan 0.000 0.457 36 A N 0.182 123.062 122.820 0.100 0.000 1.883 36 A HA -0.318 4.002 4.320 0.000 0.000 0.217 36 A C 2.303 179.930 177.584 0.072 0.000 1.186 36 A CA 2.269 54.383 52.037 0.128 0.000 0.624 36 A CB -0.567 18.505 19.000 0.119 0.000 0.822 36 A HN 0.653 nan 8.150 nan 0.000 0.444 37 E N -0.485 119.738 120.200 0.038 0.000 2.077 37 E HA -0.271 4.079 4.350 0.000 0.000 0.193 37 E C 1.962 178.556 176.600 -0.010 0.000 0.989 37 E CA 1.526 57.930 56.400 0.007 0.000 0.800 37 E CB -0.170 29.531 29.700 0.003 0.000 0.746 37 E HN 0.622 nan 8.360 nan 0.000 0.452 38 E N 0.296 120.497 120.200 0.001 0.000 2.110 38 E HA -0.160 4.190 4.350 0.000 0.000 0.193 38 E C 1.950 178.540 176.600 -0.016 0.000 0.988 38 E CA 1.852 58.247 56.400 -0.008 0.000 0.804 38 E CB -0.073 29.627 29.700 0.001 0.000 0.745 38 E HN 0.320 nan 8.360 nan 0.000 0.458 39 S N -2.249 113.460 115.700 0.015 0.000 2.483 39 S HA 0.267 4.737 4.470 0.000 0.000 0.221 39 S C 1.752 176.188 174.600 -0.274 0.000 1.030 39 S CA 0.442 58.649 58.200 0.011 0.000 0.925 39 S CB 0.527 63.916 63.200 0.316 0.000 0.795 39 S HN 0.524 nan 8.310 nan 0.000 0.511 40 G N -0.130 108.547 108.800 -0.206 0.000 2.175 40 G HA2 -0.196 3.765 3.960 0.000 0.000 0.244 40 G HA3 -0.196 3.765 3.960 0.000 0.000 0.244 40 G C -0.107 174.560 174.900 -0.389 0.000 0.982 40 G CA 0.049 44.938 45.100 -0.352 0.000 0.641 40 G HN 0.407 nan 8.290 nan 0.000 0.527 41 W N 1.529 122.853 121.300 0.039 0.000 2.415 41 W HA 0.699 5.359 4.660 0.000 0.000 0.355 41 W C 1.107 177.664 176.519 0.062 0.000 1.161 41 W CA -0.089 57.289 57.345 0.056 0.000 1.315 41 W CB 1.179 30.686 29.460 0.077 0.000 1.261 41 W HN 0.438 nan 8.180 nan 0.000 0.636 42 S N -1.034 114.859 115.700 0.321 0.000 2.617 42 S HA 0.101 4.571 4.470 0.000 0.000 0.269 42 S C 1.236 175.956 174.600 0.201 0.000 1.292 42 S CA 0.167 58.487 58.200 0.199 0.000 1.010 42 S CB 1.386 64.681 63.200 0.159 0.000 0.944 42 S HN 0.483 nan 8.310 nan 0.000 0.536 43 T N -0.402 114.242 114.554 0.150 0.000 2.803 43 T HA -0.046 4.304 4.350 0.000 0.000 0.269 43 T C 1.971 176.766 174.700 0.158 0.000 1.052 43 T CA 1.308 63.493 62.100 0.142 0.000 1.136 43 T CB -1.412 67.516 68.868 0.100 0.000 0.864 43 T HN 0.869 nan 8.240 nan 0.000 0.467 44 G N 1.117 110.016 108.800 0.165 0.000 2.440 44 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 44 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 44 G C 1.634 176.708 174.900 0.290 0.000 1.154 44 G CA 0.967 46.203 45.100 0.227 0.000 0.767 44 G HN 0.491 nan 8.290 nan 0.000 0.552 45 V N 0.534 120.572 119.914 0.207 0.000 2.261 45 V HA -0.120 4.000 4.120 0.000 0.000 0.246 45 V C 2.908 179.156 176.094 0.257 0.000 1.047 45 V CA 1.543 63.951 62.300 0.180 0.000 1.015 45 V CB -0.445 31.489 31.823 0.185 0.000 0.642 45 V HN 0.264 nan 8.190 nan 0.000 0.446 46 L N 0.356 121.750 121.223 0.285 0.000 2.046 46 L HA -0.150 4.191 4.340 0.000 0.000 0.208 46 L C 2.224 179.252 176.870 0.262 0.000 1.077 46 L CA 1.785 56.830 54.840 0.341 0.000 0.747 46 L CB -0.973 41.286 42.059 0.333 0.000 0.896 46 L HN 0.317 nan 8.230 nan 0.000 0.432 47 N N -1.378 117.421 118.700 0.164 0.000 2.364 47 N HA -0.152 4.588 4.740 0.000 0.000 0.183 47 N C 1.678 177.101 175.510 -0.145 0.000 1.022 47 N CA 0.934 53.996 53.050 0.021 0.000 0.883 47 N CB -0.183 38.270 38.487 -0.056 0.000 0.965 47 N HN 0.505 nan 8.380 nan 0.000 0.438 48 H N -2.035 117.009 119.070 -0.044 0.000 2.562 48 H HA 0.085 4.641 4.556 0.000 0.000 0.267 48 H C 0.951 176.087 175.328 -0.319 0.000 0.959 48 H CA 0.329 56.280 56.048 -0.161 0.000 1.204 48 H CB 0.319 29.968 29.762 -0.189 0.000 1.430 48 H HN 0.272 nan 8.280 nan 0.000 0.545 49 Y N -0.636 119.503 120.300 -0.269 0.000 2.314 49 Y HA -0.066 4.484 4.550 0.000 0.000 0.294 49 Y C 1.321 176.733 175.900 -0.814 0.000 1.119 49 Y CA 1.008 58.670 58.100 -0.729 0.000 1.179 49 Y CB 0.219 37.848 38.460 -1.384 0.000 1.025 49 Y HN 0.009 nan 8.280 nan 0.000 0.541 50 F N -2.541 117.509 119.950 0.165 0.000 2.182 50 F HA 0.399 4.926 4.527 0.000 0.000 0.254 50 F C 1.900 177.733 175.800 0.054 0.000 0.972 50 F CA 0.131 58.191 58.000 0.101 0.000 1.182 50 F CB -0.733 38.320 39.000 0.089 0.000 1.382 50 F HN -0.218 nan 8.300 nan 0.000 0.718 51 G N 1.667 110.607 108.800 0.233 0.000 2.356 51 G HA2 -0.022 3.938 3.960 0.000 0.000 0.296 51 G HA3 -0.022 3.938 3.960 0.000 0.000 0.296 51 G C -0.082 174.892 174.900 0.123 0.000 1.022 51 G CA 0.749 45.917 45.100 0.114 0.000 0.961 51 G HN 0.997 nan 8.290 nan 0.000 0.510 52 S N -2.737 113.060 115.700 0.162 0.000 2.608 52 S HA 0.500 4.970 4.470 0.000 0.000 0.285 52 S C 0.507 175.178 174.600 0.118 0.000 1.108 52 S CA 0.257 58.536 58.200 0.132 0.000 0.858 52 S CB 1.075 64.363 63.200 0.147 0.000 1.077 52 S HN 0.507 nan 8.310 nan 0.000 0.450 53 R N 0.526 121.074 120.500 0.081 0.000 2.120 53 R HA -0.110 4.230 4.340 0.000 0.000 0.234 53 R C 2.091 178.409 176.300 0.029 0.000 1.123 53 R CA 1.748 57.855 56.100 0.011 0.000 0.975 53 R CB -0.561 29.737 30.300 -0.003 0.000 0.866 53 R HN 0.860 nan 8.270 nan 0.000 0.446 54 H N 0.351 119.452 119.070 0.052 0.000 2.319 54 H HA -0.123 4.433 4.556 0.000 0.000 0.299 54 H C 1.437 176.864 175.328 0.164 0.000 1.092 54 H CA 1.692 57.831 56.048 0.152 0.000 1.302 54 H CB 0.379 30.250 29.762 0.181 0.000 1.373 54 H HN 0.223 nan 8.280 nan 0.000 0.497 55 E N 0.525 120.833 120.200 0.180 0.000 2.106 55 E HA -0.118 4.232 4.350 0.000 0.000 0.192 55 E C 2.466 178.983 176.600 -0.138 0.000 0.984 55 E CA 0.203 56.686 56.400 0.138 0.000 0.806 55 E CB -0.314 29.584 29.700 0.329 0.000 0.750 55 E HN 0.319 nan 8.360 nan 0.000 0.458 56 L N 0.861 121.868 121.223 -0.360 0.000 2.017 56 L HA -0.146 4.194 4.340 0.000 0.000 0.208 56 L C 2.326 178.926 176.870 -0.450 0.000 1.073 56 L CA 1.416 55.802 54.840 -0.758 0.000 0.745 56 L CB -0.712 41.046 42.059 -0.502 0.000 0.894 56 L HN 0.087 nan 8.230 nan 0.000 0.432 57 L N -1.587 119.485 121.223 -0.252 0.000 2.083 57 L HA -0.253 4.087 4.340 0.000 0.000 0.209 57 L C 2.526 179.401 176.870 0.009 0.000 1.083 57 L CA 1.129 55.885 54.840 -0.140 0.000 0.752 57 L CB -0.532 41.374 42.059 -0.256 0.000 0.899 57 L HN 0.299 nan 8.230 nan 0.000 0.433 58 L N -0.407 120.776 121.223 -0.066 0.000 2.046 58 L HA -0.214 4.126 4.340 0.000 0.000 0.208 58 L C 2.807 179.528 176.870 -0.248 0.000 1.077 58 L CA 1.259 55.884 54.840 -0.358 0.000 0.747 58 L CB -0.323 41.556 42.059 -0.301 0.000 0.896 58 L HN 0.253 nan 8.230 nan 0.000 0.432 59 A N -0.256 122.460 122.820 -0.174 0.000 1.892 59 A HA -0.279 4.041 4.320 0.000 0.000 0.218 59 A C 2.420 179.924 177.584 -0.133 0.000 1.188 59 A CA 2.016 53.986 52.037 -0.112 0.000 0.631 59 A CB -0.921 17.989 19.000 -0.150 0.000 0.822 59 A HN 0.537 nan 8.150 nan 0.000 0.447 60 A N -0.781 121.938 122.820 -0.168 0.000 1.898 60 A HA 0.003 4.323 4.320 0.000 0.000 0.216 60 A C 2.151 179.658 177.584 -0.128 0.000 1.181 60 A CA 1.658 53.616 52.037 -0.131 0.000 0.620 60 A CB -0.643 18.274 19.000 -0.139 0.000 0.819 60 A HN 0.684 nan 8.150 nan 0.000 0.442 61 L N -0.052 121.048 121.223 -0.205 0.000 2.012 61 L HA -0.193 4.147 4.340 0.000 0.000 0.210 61 L C 2.546 179.287 176.870 -0.216 0.000 1.073 61 L CA 2.091 56.703 54.840 -0.381 0.000 0.748 61 L CB -0.431 41.229 42.059 -0.664 0.000 0.891 61 L HN 0.344 nan 8.230 nan 0.000 0.431 62 R N -1.164 119.241 120.500 -0.159 0.000 2.075 62 R HA -0.162 4.178 4.340 0.000 0.000 0.232 62 R C 2.406 178.715 176.300 0.014 0.000 1.126 62 R CA 1.238 57.312 56.100 -0.043 0.000 0.963 62 R CB -0.400 29.871 30.300 -0.049 0.000 0.858 62 R HN 0.232 nan 8.270 nan 0.000 0.435 63 R N 1.406 121.898 120.500 -0.014 0.000 2.073 63 R HA -0.070 4.270 4.340 0.000 0.000 0.234 63 R C 2.039 178.357 176.300 0.030 0.000 1.134 63 R CA 1.890 57.989 56.100 -0.001 0.000 0.952 63 R CB -0.793 29.493 30.300 -0.023 0.000 0.850 63 R HN 0.214 nan 8.270 nan 0.000 0.433 64 A N -0.317 122.534 122.820 0.051 0.000 1.892 64 A HA -0.103 4.217 4.320 0.000 0.000 0.218 64 A C 2.424 180.122 177.584 0.190 0.000 1.188 64 A CA 1.947 54.052 52.037 0.114 0.000 0.631 64 A CB -1.554 17.547 19.000 0.168 0.000 0.822 64 A HN 0.552 nan 8.150 nan 0.000 0.447 65 G N -0.413 108.568 108.800 0.302 0.000 2.440 65 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 65 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 65 G C 1.135 176.122 174.900 0.144 0.000 1.154 65 G CA 1.288 46.611 45.100 0.372 0.000 0.767 65 G HN 0.483 nan 8.290 nan 0.000 0.552 66 D N 0.696 121.146 120.400 0.082 0.000 2.097 66 D HA -0.062 4.578 4.640 0.000 0.000 0.197 66 D C 2.584 178.868 176.300 -0.027 0.000 0.984 66 D CA 0.486 54.497 54.000 0.018 0.000 0.826 66 D CB -0.275 40.527 40.800 0.004 0.000 0.973 66 D HN 0.380 nan 8.370 nan 0.000 0.460 67 I N 0.567 121.122 120.570 -0.025 0.000 2.208 67 I HA -0.304 3.867 4.170 0.000 0.000 0.245 67 I C 2.460 178.499 176.117 -0.130 0.000 1.097 67 I CA 0.963 62.228 61.300 -0.058 0.000 1.363 67 I CB -0.220 37.757 38.000 -0.038 0.000 1.051 67 I HN -0.042 nan 8.210 nan 0.000 0.413 68 Q N 1.469 121.175 119.800 -0.156 0.000 2.096 68 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 68 Q C 2.171 177.770 176.000 -0.668 0.000 0.982 68 Q CA 2.254 57.825 55.803 -0.386 0.000 0.850 68 Q CB -0.815 27.748 28.738 -0.291 0.000 0.901 68 Q HN 0.482 nan 8.270 nan 0.000 0.422 69 G N 0.142 108.707 108.800 -0.392 0.000 2.442 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 69 G C 1.098 175.920 174.900 -0.130 0.000 1.141 69 G CA 1.023 45.992 45.100 -0.218 0.000 0.763 69 G HN 0.385 nan 8.290 nan 0.000 0.554 70 D N 0.101 120.428 120.400 -0.121 0.000 2.144 70 D HA -0.041 4.599 4.640 0.000 0.000 0.200 70 D C 2.665 178.915 176.300 -0.084 0.000 0.978 70 D CA 0.365 54.322 54.000 -0.072 0.000 0.833 70 D CB -0.107 40.658 40.800 -0.058 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 R N 0.240 120.640 120.500 -0.167 0.000 2.081 71 R HA -0.133 4.207 4.340 0.000 0.000 0.235 71 R C 2.253 178.522 176.300 -0.051 0.000 1.131 71 R CA 0.800 56.813 56.100 -0.144 0.000 0.960 71 R CB -0.967 29.206 30.300 -0.211 0.000 0.856 71 R HN 0.344 nan 8.270 nan 0.000 0.436 72 Y N 0.743 121.008 120.300 -0.058 0.000 2.128 72 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 72 Y C 2.526 178.408 175.900 -0.029 0.000 1.154 72 Y CA 0.928 58.998 58.100 -0.051 0.000 1.149 72 Y CB -0.790 37.633 38.460 -0.061 0.000 0.976 72 Y HN 0.026 nan 8.280 nan 0.000 0.505 73 R N -0.604 119.972 120.500 0.127 0.000 2.094 73 R HA -0.184 4.156 4.340 0.000 0.000 0.239 73 R C 2.255 178.582 176.300 0.045 0.000 1.137 73 R CA 2.320 58.460 56.100 0.067 0.000 0.943 73 R CB -0.771 29.552 30.300 0.038 0.000 0.850 73 R HN 0.283 nan 8.270 nan 0.000 0.433 74 T N 0.990 115.561 114.554 0.029 0.000 2.720 74 T HA -0.121 4.229 4.350 0.000 0.000 0.268 74 T C 1.846 176.563 174.700 0.028 0.000 1.037 74 T CA 1.379 63.490 62.100 0.018 0.000 1.144 74 T CB -0.151 68.719 68.868 0.003 0.000 0.864 74 T HN 0.165 nan 8.240 nan 0.000 0.444 75 I N 0.402 120.999 120.570 0.045 0.000 2.202 75 I HA -0.121 4.049 4.170 0.000 0.000 0.242 75 I C 2.013 178.154 176.117 0.039 0.000 1.091 75 I CA 0.855 62.183 61.300 0.047 0.000 1.368 75 I CB -0.283 37.761 38.000 0.074 0.000 1.058 75 I HN 0.154 nan 8.210 nan 0.000 0.410 76 L N 0.175 121.425 121.223 0.045 0.000 2.141 76 L HA -0.187 4.153 4.340 0.000 0.000 0.209 76 L C 1.411 178.293 176.870 0.021 0.000 1.094 76 L CA 1.763 56.620 54.840 0.028 0.000 0.763 76 L CB -0.820 41.256 42.059 0.028 0.000 0.908 76 L HN 0.197 nan 8.230 nan 0.000 0.437 77 D N -0.968 119.445 120.400 0.022 0.000 2.328 77 D HA -0.012 4.628 4.640 0.000 0.000 0.221 77 D C 0.700 177.008 176.300 0.013 0.000 1.072 77 D CA 0.053 54.063 54.000 0.016 0.000 0.850 77 D CB -0.035 40.775 40.800 0.016 0.000 0.922 77 D HN 0.356 nan 8.370 nan 0.000 0.516 78 E N 1.765 121.973 120.200 0.014 0.000 2.299 78 E HA -0.037 4.313 4.350 0.000 0.000 0.272 78 E C -0.039 176.567 176.600 0.009 0.000 1.043 78 E CA -0.239 56.168 56.400 0.011 0.000 0.895 78 E CB 0.542 30.250 29.700 0.013 0.000 1.011 78 E HN 0.043 nan 8.360 nan 0.000 0.432 79 E N 3.164 123.368 120.200 0.008 0.000 2.417 79 E HA 0.043 4.393 4.350 0.000 0.000 0.261 79 E C 0.591 177.194 176.600 0.006 0.000 1.000 79 E CA 1.002 57.406 56.400 0.006 0.000 0.919 79 E CB 0.360 30.064 29.700 0.006 0.000 0.955 79 E HN 0.920 nan 8.360 nan 0.000 0.455 80 G N 2.823 111.626 108.800 0.006 0.000 2.241 80 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 80 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 80 G C 0.279 175.182 174.900 0.006 0.000 0.998 80 G CA 0.025 45.128 45.100 0.005 0.000 0.621 80 G HN 0.838 nan 8.290 nan 0.000 0.519 81 A N 0.684 123.508 122.820 0.007 0.000 2.440 81 A HA 0.717 5.037 4.320 0.000 0.000 0.251 81 A C 1.015 178.603 177.584 0.007 0.000 1.089 81 A CA 1.086 53.127 52.037 0.008 0.000 0.779 81 A CB 0.572 19.578 19.000 0.010 0.000 1.022 81 A HN 1.737 nan 8.150 nan 0.000 0.492 82 G N 1.152 109.956 108.800 0.006 0.000 2.511 82 G HA2 0.519 4.479 3.960 0.000 0.000 0.316 82 G HA3 0.519 4.479 3.960 0.000 0.000 0.316 82 G C -1.848 173.055 174.900 0.005 0.000 1.210 82 G CA -1.382 43.720 45.100 0.005 0.000 0.969 82 G HN 0.398 nan 8.290 nan 0.000 0.492 83 P HA -0.109 nan 4.420 nan 0.000 0.216 83 P C 1.840 179.142 177.300 0.003 0.000 1.150 83 P CA 0.784 63.884 63.100 0.000 0.000 0.843 83 P CB 0.209 31.907 31.700 -0.003 0.000 0.787 84 I N -0.433 120.140 120.570 0.005 0.000 2.333 84 I HA -0.128 4.042 4.170 0.000 0.000 0.246 84 I C 2.058 178.183 176.117 0.013 0.000 1.106 84 I CA 1.401 62.706 61.300 0.008 0.000 1.411 84 I CB -1.443 36.561 38.000 0.007 0.000 1.082 84 I HN 0.113 nan 8.210 nan 0.000 0.420 85 E N 1.245 121.452 120.200 0.012 0.000 2.085 85 E HA -0.235 4.115 4.350 0.000 0.000 0.194 85 E C 2.111 178.723 176.600 0.020 0.000 0.994 85 E CA 1.241 57.650 56.400 0.015 0.000 0.801 85 E CB -0.144 29.564 29.700 0.013 0.000 0.743 85 E HN 0.469 nan 8.360 nan 0.000 0.453 86 K N 0.787 121.197 120.400 0.018 0.000 2.026 86 K HA -0.118 4.202 4.320 0.000 0.000 0.208 86 K C 2.246 178.864 176.600 0.029 0.000 1.048 86 K CA 1.065 57.364 56.287 0.021 0.000 0.929 86 K CB -0.203 32.304 32.500 0.013 0.000 0.713 86 K HN 0.067 nan 8.250 nan 0.000 0.439 87 L N 0.704 121.941 121.223 0.024 0.000 2.042 87 L HA -0.228 4.112 4.340 0.000 0.000 0.210 87 L C 2.506 179.408 176.870 0.053 0.000 1.076 87 L CA 1.398 56.260 54.840 0.036 0.000 0.749 87 L CB -0.387 41.686 42.059 0.024 0.000 0.893 87 L HN 0.172 nan 8.230 nan 0.000 0.432 88 R N -0.405 120.119 120.500 0.041 0.000 2.092 88 R HA -0.118 4.222 4.340 0.000 0.000 0.231 88 R C 2.089 178.417 176.300 0.047 0.000 1.119 88 R CA 1.294 57.420 56.100 0.043 0.000 0.970 88 R CB -0.344 29.975 30.300 0.031 0.000 0.864 88 R HN 0.401 nan 8.270 nan 0.000 0.440 89 N N 0.766 119.492 118.700 0.043 0.000 2.171 89 N HA -0.059 4.681 4.740 0.000 0.000 0.184 89 N C 1.828 177.374 175.510 0.060 0.000 1.021 89 N CA 1.019 54.095 53.050 0.043 0.000 0.854 89 N CB -0.085 38.425 38.487 0.038 0.000 0.994 89 N HN 0.168 nan 8.380 nan 0.000 0.426 90 I N 0.741 121.359 120.570 0.080 0.000 2.163 90 I HA -0.266 3.904 4.170 0.000 0.000 0.243 90 I C 1.925 178.110 176.117 0.112 0.000 1.085 90 I CA 1.143 62.513 61.300 0.116 0.000 1.347 90 I CB -0.497 37.561 38.000 0.097 0.000 1.044 90 I HN 0.114 nan 8.210 nan 0.000 0.408 91 T N 0.726 115.359 114.554 0.132 0.000 2.708 91 T HA -0.164 4.186 4.350 0.000 0.000 0.266 91 T C 2.089 176.839 174.700 0.084 0.000 1.037 91 T CA 1.440 63.634 62.100 0.156 0.000 1.146 91 T CB -0.432 68.520 68.868 0.139 0.000 0.865 91 T HN 0.477 nan 8.240 nan 0.000 0.435 92 A N 1.987 124.840 122.820 0.055 0.000 1.948 92 A HA -0.153 4.167 4.320 0.000 0.000 0.220 92 A C 2.541 180.125 177.584 -0.001 0.000 1.177 92 A CA 2.313 54.367 52.037 0.028 0.000 0.636 92 A CB -0.995 18.018 19.000 0.023 0.000 0.815 92 A HN 0.619 nan 8.150 nan 0.000 0.449 93 S N -0.840 114.853 115.700 -0.012 0.000 2.507 93 S HA -0.008 4.463 4.470 0.000 0.000 0.235 93 S C 1.551 176.081 174.600 -0.116 0.000 0.988 93 S CA 1.120 59.285 58.200 -0.057 0.000 0.944 93 S CB -0.353 62.815 63.200 -0.053 0.000 0.762 93 S HN 0.392 nan 8.310 nan 0.000 0.526 94 I N 0.945 121.436 120.570 -0.131 0.000 3.228 94 I HA 0.287 4.457 4.170 0.000 0.000 0.279 94 I C 0.770 176.838 176.117 -0.082 0.000 1.221 94 I CA 0.234 61.415 61.300 -0.197 0.000 1.458 94 I CB -0.671 37.124 38.000 -0.343 0.000 1.105 94 I HN 0.311 nan 8.210 nan 0.000 0.445 95 L N 4.381 125.587 121.223 -0.028 0.000 2.410 95 L HA 0.137 4.477 4.340 0.000 0.000 0.273 95 L C -1.743 175.118 176.870 -0.014 0.000 1.152 95 L CA -1.294 53.546 54.840 0.000 0.000 0.855 95 L CB 0.191 42.262 42.059 0.019 0.000 1.129 95 L HN -0.089 nan 8.230 nan 0.000 0.463 96 P HA 0.081 nan 4.420 nan 0.000 0.230 96 P C 0.303 177.597 177.300 -0.011 0.000 1.791 96 P CA 0.199 63.289 63.100 -0.016 0.000 1.020 96 P CB 0.069 31.761 31.700 -0.014 0.000 1.977 97 L N 0.551 121.767 121.223 -0.012 0.000 2.693 97 L HA 0.209 4.549 4.340 0.000 0.000 0.235 97 L C 0.705 177.568 176.870 -0.011 0.000 1.127 97 L CA 0.161 54.996 54.840 -0.008 0.000 0.914 97 L CB 0.023 42.080 42.059 -0.004 0.000 1.193 97 L HN 0.231 nan 8.230 nan 0.000 0.502 98 D N -2.746 117.645 120.400 -0.016 0.000 2.652 98 D HA 0.116 4.756 4.640 0.000 0.000 0.285 98 D C 0.475 176.764 176.300 -0.019 0.000 1.173 98 D CA -0.712 53.278 54.000 -0.016 0.000 0.981 98 D CB 0.640 41.430 40.800 -0.017 0.000 1.440 98 D HN -0.191 nan 8.370 nan 0.000 0.485 99 E N -0.563 119.625 120.200 -0.019 0.000 2.085 99 E HA -0.195 4.155 4.350 0.000 0.000 0.194 99 E C 1.878 178.464 176.600 -0.023 0.000 0.994 99 E CA 1.022 57.410 56.400 -0.021 0.000 0.801 99 E CB 0.077 29.766 29.700 -0.020 0.000 0.743 99 E HN 0.374 nan 8.360 nan 0.000 0.453 100 R N 0.966 121.452 120.500 -0.024 0.000 2.080 100 R HA -0.170 4.170 4.340 0.000 0.000 0.236 100 R C 2.197 178.480 176.300 -0.028 0.000 1.137 100 R CA 1.733 57.818 56.100 -0.026 0.000 0.943 100 R CB -0.008 30.273 30.300 -0.031 0.000 0.846 100 R HN 0.050 nan 8.270 nan 0.000 0.431 101 R N -0.027 120.453 120.500 -0.033 0.000 2.119 101 R HA -0.063 4.277 4.340 0.000 0.000 0.222 101 R C 2.276 178.557 176.300 -0.032 0.000 1.088 101 R CA 0.657 56.733 56.100 -0.039 0.000 0.984 101 R CB -0.311 29.962 30.300 -0.044 0.000 0.884 101 R HN 0.176 nan 8.270 nan 0.000 0.447 102 L N 1.207 122.415 121.223 -0.026 0.000 1.989 102 L HA -0.055 4.285 4.340 0.000 0.000 0.211 102 L C 1.063 177.918 176.870 -0.024 0.000 1.071 102 L CA 1.580 56.405 54.840 -0.024 0.000 0.749 102 L CB -0.796 41.250 42.059 -0.022 0.000 0.890 102 L HN 0.101 nan 8.230 nan 0.000 0.431 106 R N 0.904 121.392 120.500 -0.020 0.000 2.066 106 R HA 0.089 4.429 4.340 0.000 0.000 0.232 106 R C 2.348 178.637 176.300 -0.018 0.000 1.131 106 R CA 1.496 57.580 56.100 -0.027 0.000 0.955 106 R CB -0.512 29.765 30.300 -0.040 0.000 0.851 106 R HN 0.196 nan 8.270 nan 0.000 0.432 107 V N 0.275 120.178 119.914 -0.019 0.000 2.427 107 V HA -0.188 3.932 4.120 0.000 0.000 0.248 107 V C 1.652 177.739 176.094 -0.012 0.000 1.051 107 V CA 1.597 63.877 62.300 -0.033 0.000 1.048 107 V CB -0.297 31.481 31.823 -0.076 0.000 0.666 107 V HN 0.185 nan 8.190 nan 0.000 0.456 108 F N -0.782 119.112 119.950 -0.093 0.000 2.146 108 F HA -0.116 4.411 4.527 0.000 0.000 0.298 108 F C 2.096 177.695 175.800 -0.335 0.000 1.096 108 F CA 1.878 59.761 58.000 -0.195 0.000 1.275 108 F CB -0.543 38.182 39.000 -0.457 0.000 1.008 108 F HN 0.192 nan 8.300 nan 0.000 0.480 109 L N -0.319 120.763 121.223 -0.235 0.000 2.012 109 L HA -0.251 4.090 4.340 0.000 0.000 0.210 109 L C 2.195 179.042 176.870 -0.037 0.000 1.073 109 L CA 1.690 56.383 54.840 -0.245 0.000 0.748 109 L CB -1.363 40.615 42.059 -0.135 0.000 0.891 109 L HN 0.195 nan 8.230 nan 0.000 0.431 110 F N -0.438 119.415 119.950 -0.162 0.000 2.065 110 F HA -0.311 4.216 4.527 0.000 0.000 0.298 110 F C 2.040 177.675 175.800 -0.274 0.000 1.112 110 F CA 1.953 59.800 58.000 -0.255 0.000 1.212 110 F CB -0.484 38.271 39.000 -0.408 0.000 0.975 110 F HN 0.108 nan 8.300 nan 0.000 0.476 111 F N -1.285 118.714 119.950 0.082 0.000 2.325 111 F HA -0.130 4.397 4.527 0.000 0.000 0.299 111 F C 2.053 177.932 175.800 0.132 0.000 1.090 111 F CA 0.657 58.673 58.000 0.027 0.000 1.392 111 F CB -1.097 37.904 39.000 0.002 0.000 1.053 111 F HN -0.011 nan 8.300 nan 0.000 0.521 112 Y N 0.391 120.770 120.300 0.132 0.000 2.081 112 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 112 Y C 2.578 178.491 175.900 0.022 0.000 1.163 112 Y CA 0.820 58.981 58.100 0.102 0.000 1.135 112 Y CB -1.390 37.134 38.460 0.106 0.000 0.970 112 Y HN 0.032 nan 8.280 nan 0.000 0.498 113 A N -0.258 122.638 122.820 0.125 0.000 1.933 113 A HA -0.241 4.079 4.320 0.000 0.000 0.218 113 A C 2.261 179.802 177.584 -0.072 0.000 1.175 113 A CA 1.780 53.809 52.037 -0.012 0.000 0.628 113 A CB -0.809 18.133 19.000 -0.097 0.000 0.814 113 A HN 0.571 nan 8.150 nan 0.000 0.444 114 E N 0.029 120.147 120.200 -0.136 0.000 2.023 114 E HA 0.004 4.354 4.350 0.000 0.000 0.196 114 E C 1.419 178.033 176.600 0.023 0.000 1.003 114 E CA 0.820 57.167 56.400 -0.088 0.000 0.809 114 E CB -0.567 29.104 29.700 -0.048 0.000 0.755 114 E HN 0.488 nan 8.360 nan 0.000 0.449 121 A N 2.520 125.352 122.820 0.021 0.000 3.033 121 A HA 0.457 4.777 4.320 0.000 0.000 0.250 121 A C 1.785 179.365 177.584 -0.006 0.000 1.633 121 A CA 0.189 52.192 52.037 -0.058 0.000 1.290 121 A CB -0.700 18.146 19.000 -0.256 0.000 1.048 121 A HN 0.917 nan 8.150 nan 0.000 0.648 122 R N -1.047 119.489 120.500 0.060 0.000 2.276 122 R HA 0.133 4.473 4.340 0.000 0.000 0.196 122 R C 1.580 177.924 176.300 0.072 0.000 0.961 122 R CA 1.274 57.421 56.100 0.079 0.000 1.024 122 R CB -0.873 29.470 30.300 0.070 0.000 0.940 122 R HN 0.249 nan 8.270 nan 0.000 0.480 123 G N 0.928 109.761 108.800 0.055 0.000 2.402 123 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 123 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 123 G C 1.192 176.142 174.900 0.085 0.000 1.162 123 G CA 0.381 45.517 45.100 0.060 0.000 0.777 123 G HN 0.226 nan 8.290 nan 0.000 0.539 124 E N 0.494 120.729 120.200 0.059 0.000 2.077 124 E HA -0.062 4.288 4.350 0.000 0.000 0.193 124 E C 2.608 179.366 176.600 0.263 0.000 0.989 124 E CA 0.483 56.943 56.400 0.100 0.000 0.800 124 E CB -0.233 29.433 29.700 -0.055 0.000 0.746 124 E HN 0.515 nan 8.360 nan 0.000 0.452 125 I N 1.003 121.720 120.570 0.246 0.000 2.179 125 I HA -0.280 3.890 4.170 0.000 0.000 0.242 125 I C 2.505 178.826 176.117 0.339 0.000 1.088 125 I CA 1.149 62.686 61.300 0.395 0.000 1.357 125 I CB -0.378 37.788 38.000 0.278 0.000 1.051 125 I HN 0.005 nan 8.210 nan 0.000 0.409 126 A N 0.786 123.726 122.820 0.201 0.000 1.883 126 A HA -0.243 4.077 4.320 0.000 0.000 0.217 126 A C 2.536 180.230 177.584 0.182 0.000 1.186 126 A CA 2.151 54.279 52.037 0.152 0.000 0.624 126 A CB -0.967 18.088 19.000 0.093 0.000 0.822 126 A HN 0.460 nan 8.150 nan 0.000 0.444 127 A N -1.424 121.515 122.820 0.199 0.000 1.902 127 A HA -0.058 4.262 4.320 0.000 0.000 0.217 127 A C 2.082 179.818 177.584 0.253 0.000 1.181 127 A CA 1.621 53.773 52.037 0.191 0.000 0.623 127 A CB -0.706 18.400 19.000 0.177 0.000 0.818 127 A HN 0.698 nan 8.150 nan 0.000 0.443 128 F N 0.480 120.560 119.950 0.216 0.000 2.102 128 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 128 F C 1.942 177.896 175.800 0.257 0.000 1.105 128 F CA 1.783 59.914 58.000 0.218 0.000 1.239 128 F CB -0.200 38.928 39.000 0.214 0.000 0.991 128 F HN 0.138 nan 8.300 nan 0.000 0.474 129 L N -0.110 121.381 121.223 0.448 0.000 2.046 129 L HA -0.200 4.140 4.340 0.000 0.000 0.208 129 L C 2.763 179.712 176.870 0.132 0.000 1.077 129 L CA 1.195 56.230 54.840 0.325 0.000 0.747 129 L CB -1.139 41.064 42.059 0.241 0.000 0.896 129 L HN 0.258 nan 8.230 nan 0.000 0.432 130 A N -0.034 122.848 122.820 0.103 0.000 1.929 130 A HA -0.141 4.179 4.320 0.000 0.000 0.216 130 A C 2.365 179.960 177.584 0.018 0.000 1.176 130 A CA 1.091 53.152 52.037 0.039 0.000 0.628 130 A CB -0.350 18.677 19.000 0.046 0.000 0.816 130 A HN 0.320 nan 8.150 nan 0.000 0.444 131 R N -2.090 118.431 120.500 0.036 0.000 2.115 131 R HA -0.130 4.210 4.340 0.000 0.000 0.226 131 R C 1.990 178.251 176.300 -0.063 0.000 1.100 131 R CA 1.223 57.325 56.100 0.005 0.000 0.980 131 R CB -0.293 30.038 30.300 0.053 0.000 0.875 131 R HN 0.775 nan 8.270 nan 0.000 0.445 132 W N 2.256 123.378 121.300 -0.296 0.000 2.408 132 W HA -0.034 4.626 4.660 0.000 0.000 0.311 132 W C 1.760 178.106 176.519 -0.288 0.000 1.190 132 W CA 0.943 58.052 57.345 -0.392 0.000 1.321 132 W CB -0.434 28.836 29.460 -0.317 0.000 1.143 132 W HN -0.146 nan 8.180 nan 0.000 0.501 133 R N -0.226 120.203 120.500 -0.117 0.000 2.105 133 R HA -0.127 4.214 4.340 0.000 0.000 0.239 133 R C 2.474 178.694 176.300 -0.134 0.000 1.135 133 R CA 1.564 57.537 56.100 -0.211 0.000 0.967 133 R CB -1.201 28.985 30.300 -0.190 0.000 0.861 133 R HN 0.338 nan 8.270 nan 0.000 0.442 134 G N 0.752 109.492 108.800 -0.100 0.000 2.446 134 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 134 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 134 G C 1.492 176.326 174.900 -0.111 0.000 1.168 134 G CA 1.330 46.377 45.100 -0.088 0.000 0.771 134 G HN 0.330 nan 8.290 nan 0.000 0.551 135 V N -1.430 118.380 119.914 -0.174 0.000 2.591 135 V HA -0.024 4.096 4.120 0.000 0.000 0.249 135 V C 2.681 178.696 176.094 -0.131 0.000 1.053 135 V CA 1.338 63.521 62.300 -0.194 0.000 1.068 135 V CB -0.594 30.995 31.823 -0.389 0.000 0.689 135 V HN 0.138 nan 8.190 nan 0.000 0.462 136 V N 0.690 120.537 119.914 -0.111 0.000 2.261 136 V HA -0.228 3.892 4.120 0.000 0.000 0.246 136 V C 2.889 178.939 176.094 -0.073 0.000 1.047 136 V CA 2.707 64.964 62.300 -0.071 0.000 1.015 136 V CB -0.881 30.889 31.823 -0.088 0.000 0.642 136 V HN 0.580 nan 8.190 nan 0.000 0.446 137 R N 0.059 120.507 120.500 -0.086 0.000 2.096 137 R HA -0.235 4.105 4.340 0.000 0.000 0.240 137 R C 2.301 178.570 176.300 -0.052 0.000 1.139 137 R CA 2.244 58.303 56.100 -0.069 0.000 0.952 137 R CB -0.297 29.961 30.300 -0.070 0.000 0.854 137 R HN 0.648 nan 8.270 nan 0.000 0.436 138 E N -0.351 119.818 120.200 -0.053 0.000 2.097 138 E HA -0.186 4.164 4.350 0.000 0.000 0.196 138 E C 2.029 178.610 176.600 -0.032 0.000 1.000 138 E CA 1.798 58.174 56.400 -0.040 0.000 0.804 138 E CB -0.062 29.614 29.700 -0.041 0.000 0.740 138 E HN 0.277 nan 8.360 nan 0.000 0.454 139 S N -0.002 115.677 115.700 -0.035 0.000 2.436 139 S HA -0.054 4.416 4.470 0.000 0.000 0.228 139 S C 2.100 176.687 174.600 -0.021 0.000 1.014 139 S CA 0.303 58.489 58.200 -0.023 0.000 0.950 139 S CB 0.173 63.362 63.200 -0.019 0.000 0.784 139 S HN 0.044 nan 8.310 nan 0.000 0.504 140 V N 1.221 121.119 119.914 -0.027 0.000 2.307 140 V HA -0.119 4.001 4.120 0.000 0.000 0.245 140 V C 2.278 178.359 176.094 -0.022 0.000 1.045 140 V CA 1.419 63.704 62.300 -0.025 0.000 1.024 140 V CB -0.635 31.168 31.823 -0.034 0.000 0.651 140 V HN 0.323 nan 8.190 nan 0.000 0.449 141 V N 0.224 120.124 119.914 -0.024 0.000 2.343 141 V HA -0.252 3.868 4.120 0.000 0.000 0.247 141 V C 2.690 178.775 176.094 -0.016 0.000 1.051 141 V CA 1.983 64.271 62.300 -0.021 0.000 1.036 141 V CB -1.008 30.801 31.823 -0.023 0.000 0.654 141 V HN 0.563 nan 8.190 nan 0.000 0.451 142 A N -0.068 122.743 122.820 -0.015 0.000 1.902 142 A HA -0.137 4.184 4.320 0.000 0.000 0.217 142 A C 2.418 179.997 177.584 -0.009 0.000 1.181 142 A CA 2.118 54.148 52.037 -0.011 0.000 0.623 142 A CB -0.769 18.224 19.000 -0.010 0.000 0.818 142 A HN 0.575 nan 8.150 nan 0.000 0.443 143 A N -0.735 122.079 122.820 -0.010 0.000 1.933 143 A HA -0.194 4.127 4.320 0.000 0.000 0.218 143 A C 2.118 179.697 177.584 -0.008 0.000 1.175 143 A CA 1.591 53.623 52.037 -0.007 0.000 0.628 143 A CB -0.550 18.446 19.000 -0.007 0.000 0.814 143 A HN 0.667 nan 8.150 nan 0.000 0.444 144 Q N -0.591 119.203 119.800 -0.010 0.000 2.050 144 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 144 Q C 2.327 178.322 176.000 -0.008 0.000 0.980 144 Q CA 1.430 57.227 55.803 -0.010 0.000 0.840 144 Q CB -0.239 28.492 28.738 -0.012 0.000 0.898 144 Q HN 0.588 nan 8.270 nan 0.000 0.424 145 R N 0.816 121.311 120.500 -0.008 0.000 2.105 145 R HA -0.135 4.205 4.340 0.000 0.000 0.239 145 R C 1.823 178.120 176.300 -0.005 0.000 1.135 145 R CA 1.125 57.220 56.100 -0.007 0.000 0.967 145 R CB -0.147 30.148 30.300 -0.007 0.000 0.861 145 R HN 0.416 nan 8.270 nan 0.000 0.442 146 E N -0.598 119.599 120.200 -0.005 0.000 2.427 146 E HA -0.025 4.325 4.350 0.000 0.000 0.196 146 E C 0.917 177.515 176.600 -0.003 0.000 1.028 146 E CA 0.510 56.907 56.400 -0.004 0.000 0.864 146 E CB 0.226 29.924 29.700 -0.003 0.000 0.813 146 E HN 0.575 nan 8.360 nan 0.000 0.514 147 G N 1.375 110.173 108.800 -0.004 0.000 2.157 147 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 147 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 147 G C 1.117 176.015 174.900 -0.003 0.000 0.979 147 G CA 0.830 45.928 45.100 -0.004 0.000 0.650 147 G HN 0.408 nan 8.290 nan 0.000 0.529 148 T N -2.649 111.903 114.554 -0.003 0.000 3.043 148 T HA 0.471 4.821 4.350 0.000 0.000 0.263 148 T C 0.847 175.545 174.700 -0.003 0.000 1.094 148 T CA 0.941 63.039 62.100 -0.003 0.000 1.127 148 T CB 0.721 69.588 68.868 -0.002 0.000 0.905 148 T HN 0.719 nan 8.240 nan 0.000 0.490 149 V N 2.034 121.944 119.914 -0.005 0.000 2.495 149 V HA 0.535 4.655 4.120 0.000 0.000 0.298 149 V C 0.299 176.388 176.094 -0.007 0.000 1.031 149 V CA -1.192 61.104 62.300 -0.007 0.000 0.871 149 V CB 1.649 33.466 31.823 -0.009 0.000 0.988 149 V HN 0.467 nan 8.190 nan 0.000 0.432 150 S N 2.932 118.628 115.700 -0.007 0.000 2.563 150 S HA -0.058 4.412 4.470 0.000 0.000 0.294 150 S C 1.311 175.905 174.600 -0.009 0.000 1.279 150 S CA 0.677 58.873 58.200 -0.007 0.000 1.069 150 S CB 0.687 63.883 63.200 -0.007 0.000 0.828 150 S HN 0.935 nan 8.310 nan 0.000 0.497 151 T N 3.301 117.849 114.554 -0.008 0.000 3.160 151 T HA 0.029 4.379 4.350 0.000 0.000 0.257 151 T C 0.673 175.367 174.700 -0.010 0.000 1.147 151 T CA 0.681 62.775 62.100 -0.009 0.000 1.064 151 T CB -0.355 68.508 68.868 -0.008 0.000 0.949 151 T HN 0.643 nan 8.240 nan 0.000 0.526 152 D N 0.655 121.049 120.400 -0.009 0.000 2.317 152 D HA 0.115 4.755 4.640 0.000 0.000 0.211 152 D C 0.559 176.852 176.300 -0.011 0.000 0.966 152 D CA 0.293 54.287 54.000 -0.010 0.000 0.876 152 D CB 0.034 40.829 40.800 -0.008 0.000 0.927 152 D HN 0.408 nan 8.370 nan 0.000 0.519 153 L N 1.336 122.551 121.223 -0.013 0.000 2.380 153 L HA 0.110 4.450 4.340 0.000 0.000 0.273 153 L C 0.597 177.457 176.870 -0.018 0.000 1.138 153 L CA -0.512 54.319 54.840 -0.015 0.000 0.832 153 L CB 0.736 42.786 42.059 -0.016 0.000 1.124 153 L HN -0.175 nan 8.230 nan 0.000 0.454 154 D N 2.089 122.477 120.400 -0.020 0.000 2.339 154 D HA 0.139 4.779 4.640 0.000 0.000 0.256 154 D C 0.729 177.012 176.300 -0.029 0.000 1.214 154 D CA 0.045 54.031 54.000 -0.023 0.000 0.877 154 D CB 1.873 42.659 40.800 -0.024 0.000 1.111 154 D HN 0.612 nan 8.370 nan 0.000 0.478 155 A N 4.410 127.213 122.820 -0.029 0.000 2.019 155 A HA -0.184 4.136 4.320 0.000 0.000 0.219 155 A C 1.738 179.294 177.584 -0.046 0.000 1.164 155 A CA 1.149 53.164 52.037 -0.036 0.000 0.644 155 A CB -0.063 18.917 19.000 -0.033 0.000 0.805 155 A HN 0.582 nan 8.150 nan 0.000 0.449 156 D N 0.096 120.470 120.400 -0.044 0.000 2.117 156 D HA -0.052 4.589 4.640 0.000 0.000 0.198 156 D C 2.259 178.525 176.300 -0.058 0.000 0.982 156 D CA 1.528 55.497 54.000 -0.052 0.000 0.828 156 D CB -0.344 40.430 40.800 -0.043 0.000 0.967 156 D HN 0.424 nan 8.370 nan 0.000 0.464 157 A N 0.611 123.403 122.820 -0.048 0.000 1.930 157 A HA -0.094 4.226 4.320 0.000 0.000 0.217 157 A C 2.536 180.087 177.584 -0.053 0.000 1.175 157 A CA 0.931 52.940 52.037 -0.048 0.000 0.627 157 A CB -0.630 18.349 19.000 -0.036 0.000 0.815 157 A HN 0.126 nan 8.150 nan 0.000 0.443 158 V N -0.260 119.624 119.914 -0.050 0.000 2.295 158 V HA -0.237 3.883 4.120 0.000 0.000 0.246 158 V C 2.745 178.796 176.094 -0.072 0.000 1.049 158 V CA 2.527 64.797 62.300 -0.050 0.000 1.024 158 V CB -1.275 30.525 31.823 -0.040 0.000 0.648 158 V HN 0.591 nan 8.190 nan 0.000 0.447 159 T N -0.091 114.411 114.554 -0.087 0.000 2.708 159 T HA -0.156 4.194 4.350 0.000 0.000 0.266 159 T C 1.967 176.563 174.700 -0.172 0.000 1.037 159 T CA 1.656 63.679 62.100 -0.129 0.000 1.146 159 T CB -0.232 68.561 68.868 -0.126 0.000 0.865 159 T HN 0.262 nan 8.240 nan 0.000 0.435 160 V N 1.679 121.509 119.914 -0.140 0.000 2.343 160 V HA -0.188 3.932 4.120 0.000 0.000 0.247 160 V C 2.850 178.862 176.094 -0.137 0.000 1.051 160 V CA 1.756 63.967 62.300 -0.147 0.000 1.036 160 V CB -1.176 30.586 31.823 -0.102 0.000 0.654 160 V HN 0.532 nan 8.190 nan 0.000 0.451 161 A N -0.253 122.508 122.820 -0.098 0.000 1.877 161 A HA -0.193 4.127 4.320 0.000 0.000 0.216 161 A C 2.159 179.695 177.584 -0.081 0.000 1.186 161 A CA 2.104 54.096 52.037 -0.074 0.000 0.620 161 A CB -0.588 18.383 19.000 -0.047 0.000 0.822 161 A HN 0.451 nan 8.150 nan 0.000 0.443 162 L N -0.102 121.065 121.223 -0.094 0.000 2.056 162 L HA -0.084 4.256 4.340 0.000 0.000 0.207 162 L C 2.363 179.164 176.870 -0.115 0.000 1.078 162 L CA 1.860 56.658 54.840 -0.070 0.000 0.749 162 L CB -0.522 41.506 42.059 -0.051 0.000 0.901 162 L HN 0.142 nan 8.230 nan 0.000 0.433 163 V N 0.035 119.767 119.914 -0.303 0.000 2.343 163 V HA -0.258 3.862 4.120 0.000 0.000 0.247 163 V C 2.777 178.645 176.094 -0.375 0.000 1.051 163 V CA 1.570 63.475 62.300 -0.657 0.000 1.036 163 V CB -1.258 29.906 31.823 -1.098 0.000 0.654 163 V HN 0.605 nan 8.190 nan 0.000 0.451 164 A N -0.125 122.570 122.820 -0.209 0.000 1.898 164 A HA -0.168 4.152 4.320 0.000 0.000 0.216 164 A C 2.148 179.734 177.584 0.004 0.000 1.181 164 A CA 1.977 53.965 52.037 -0.082 0.000 0.620 164 A CB -0.552 18.409 19.000 -0.065 0.000 0.819 164 A HN 0.459 nan 8.150 nan 0.000 0.442 165 L N -0.116 121.109 121.223 0.002 0.000 2.017 165 L HA -0.111 4.229 4.340 0.000 0.000 0.208 165 L C 2.370 179.298 176.870 0.097 0.000 1.073 165 L CA 2.927 57.792 54.840 0.043 0.000 0.745 165 L CB -1.143 40.933 42.059 0.029 0.000 0.894 165 L HN 0.349 nan 8.230 nan 0.000 0.432 166 T N -0.850 113.789 114.554 0.141 0.000 2.746 166 T HA -0.174 4.176 4.350 0.000 0.000 0.267 166 T C 1.576 176.461 174.700 0.307 0.000 1.039 166 T CA 1.549 63.801 62.100 0.254 0.000 1.142 166 T CB -0.372 68.767 68.868 0.452 0.000 0.866 166 T HN 0.401 nan 8.240 nan 0.000 0.444 167 D N 0.694 121.313 120.400 0.366 0.000 2.123 167 D HA 0.016 4.656 4.640 0.000 0.000 0.200 167 D C 2.389 178.827 176.300 0.230 0.000 0.976 167 D CA 1.149 55.387 54.000 0.397 0.000 0.831 167 D CB -0.694 40.377 40.800 0.452 0.000 0.974 167 D HN 0.386 nan 8.370 nan 0.000 0.469 168 G N 0.620 109.518 108.800 0.164 0.000 2.440 168 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 168 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 168 G C 1.821 176.780 174.900 0.099 0.000 1.154 168 G CA 0.657 45.827 45.100 0.116 0.000 0.767 168 G HN 0.327 nan 8.290 nan 0.000 0.552 169 L N 0.501 121.785 121.223 0.101 0.000 2.027 169 L HA -0.027 4.313 4.340 0.000 0.000 0.206 169 L C 3.445 180.360 176.870 0.074 0.000 1.074 169 L CA 1.007 55.895 54.840 0.080 0.000 0.745 169 L CB -0.438 41.669 42.059 0.079 0.000 0.898 169 L HN 0.312 nan 8.230 nan 0.000 0.433 170 A N 0.170 123.047 122.820 0.095 0.000 1.908 170 A HA -0.175 4.145 4.320 0.000 0.000 0.218 170 A C 2.224 179.835 177.584 0.045 0.000 1.181 170 A CA 1.548 53.625 52.037 0.066 0.000 0.627 170 A CB -0.695 18.350 19.000 0.075 0.000 0.818 170 A HN 0.365 nan 8.150 nan 0.000 0.445 171 L N -1.216 120.044 121.223 0.063 0.000 2.044 171 L HA -0.201 4.139 4.340 0.000 0.000 0.205 171 L C 2.868 179.760 176.870 0.037 0.000 1.075 171 L CA 1.424 56.289 54.840 0.041 0.000 0.747 171 L CB -0.705 41.395 42.059 0.067 0.000 0.903 171 L HN 0.448 nan 8.230 nan 0.000 0.435 172 Q N 0.035 119.863 119.800 0.047 0.000 2.124 172 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 172 Q C 2.425 178.441 176.000 0.027 0.000 0.977 172 Q CA 1.485 57.310 55.803 0.036 0.000 0.850 172 Q CB -0.264 28.498 28.738 0.039 0.000 0.901 172 Q HN 0.553 nan 8.270 nan 0.000 0.429 173 A N 1.490 124.327 122.820 0.028 0.000 1.972 173 A HA -0.159 4.161 4.320 0.000 0.000 0.219 173 A C 2.041 179.632 177.584 0.012 0.000 1.169 173 A CA 1.300 53.349 52.037 0.020 0.000 0.635 173 A CB -0.790 18.223 19.000 0.021 0.000 0.810 173 A HN 0.576 nan 8.150 nan 0.000 0.446 174 I N -4.024 116.551 120.570 0.009 0.000 3.428 174 I HA 0.107 4.277 4.170 0.000 0.000 0.286 174 I C 1.442 177.561 176.117 0.003 0.000 1.287 174 I CA 0.794 62.095 61.300 0.002 0.000 1.396 174 I CB -0.026 37.971 38.000 -0.006 0.000 1.062 174 I HN 0.166 nan 8.210 nan 0.000 0.471 175 L N -0.061 121.167 121.223 0.008 0.000 2.537 175 L HA 0.345 4.685 4.340 0.000 0.000 0.224 175 L C 0.028 176.904 176.870 0.009 0.000 1.065 175 L CA 0.200 55.045 54.840 0.009 0.000 0.860 175 L CB 0.201 42.268 42.059 0.013 0.000 1.086 175 L HN 0.173 nan 8.230 nan 0.000 0.482 176 D N 0.131 120.537 120.400 0.011 0.000 2.476 176 D HA 0.198 4.838 4.640 0.000 0.000 0.251 176 D C -1.987 174.319 176.300 0.011 0.000 1.291 176 D CA -1.818 52.189 54.000 0.012 0.000 0.939 176 D CB 2.127 42.936 40.800 0.015 0.000 1.221 176 D HN -0.210 nan 8.370 nan 0.000 0.567 177 P HA -0.110 nan 4.420 nan 0.000 0.222 177 P C 1.581 178.887 177.300 0.009 0.000 1.147 177 P CA 0.340 63.445 63.100 0.007 0.000 0.790 177 P CB 0.583 32.286 31.700 0.005 0.000 0.780 178 V N -0.070 119.850 119.914 0.010 0.000 2.287 178 V HA -0.171 3.949 4.120 0.000 0.000 0.248 178 V C 1.925 178.027 176.094 0.013 0.000 1.053 178 V CA 1.408 63.715 62.300 0.011 0.000 1.027 178 V CB -0.918 30.912 31.823 0.011 0.000 0.646 178 V HN -0.051 nan 8.190 nan 0.000 0.447 182 A N 2.213 125.042 122.820 0.014 0.000 1.892 182 A HA -0.139 4.181 4.320 0.000 0.000 0.218 182 A C 1.998 179.593 177.584 0.019 0.000 1.188 182 A CA 2.192 54.239 52.037 0.017 0.000 0.631 182 A CB -0.946 18.065 19.000 0.019 0.000 0.822 182 A HN 0.549 nan 8.150 nan 0.000 0.447 183 I N -3.520 117.063 120.570 0.021 0.000 3.111 183 I HA 0.037 4.207 4.170 0.000 0.000 0.272 183 I C 1.513 177.640 176.117 0.018 0.000 1.268 183 I CA 1.366 62.680 61.300 0.023 0.000 1.467 183 I CB -0.032 37.985 38.000 0.028 0.000 1.087 183 I HN 0.042 nan 8.210 nan 0.000 0.467 184 S N 1.449 117.157 115.700 0.014 0.000 2.562 184 S HA 0.351 4.821 4.470 0.000 0.000 0.221 184 S C 1.282 175.888 174.600 0.010 0.000 0.975 184 S CA 0.282 58.488 58.200 0.010 0.000 0.918 184 S CB -0.298 62.906 63.200 0.008 0.000 0.772 184 S HN 0.611 nan 8.310 nan 0.000 0.531 185 A N 1.641 124.468 122.820 0.012 0.000 2.511 185 A HA 0.152 4.472 4.320 0.000 0.000 0.242 185 A C 1.240 178.831 177.584 0.012 0.000 1.069 185 A CA -0.237 51.807 52.037 0.011 0.000 0.763 185 A CB 0.073 19.081 19.000 0.013 0.000 1.001 185 A HN 0.443 nan 8.150 nan 0.000 0.498 186 E N 1.016 121.222 120.200 0.010 0.000 2.130 186 E HA -0.259 4.091 4.350 0.000 0.000 0.196 186 E C 0.672 177.280 176.600 0.013 0.000 0.998 186 E CA 1.776 58.182 56.400 0.010 0.000 0.806 186 E CB 0.028 29.733 29.700 0.008 0.000 0.738 186 E HN 0.843 nan 8.360 nan 0.000 0.459 187 D N -0.772 119.636 120.400 0.013 0.000 2.325 187 D HA 0.086 4.726 4.640 0.000 0.000 0.225 187 D C 1.343 177.655 176.300 0.019 0.000 1.096 187 D CA 0.601 54.610 54.000 0.015 0.000 0.844 187 D CB 0.204 41.011 40.800 0.013 0.000 0.925 187 D HN 0.225 nan 8.370 nan 0.000 0.513 188 A N 1.179 124.012 122.820 0.021 0.000 1.883 188 A HA 0.023 4.343 4.320 0.000 0.000 0.217 188 A C 2.414 180.018 177.584 0.033 0.000 1.186 188 A CA 2.104 54.157 52.037 0.026 0.000 0.624 188 A CB -0.965 18.051 19.000 0.027 0.000 0.822 188 A HN 0.367 nan 8.150 nan 0.000 0.444 189 A N -0.276 122.565 122.820 0.035 0.000 1.902 189 A HA 0.155 4.475 4.320 0.000 0.000 0.217 189 A C 2.501 180.108 177.584 0.039 0.000 1.181 189 A CA 2.154 54.218 52.037 0.044 0.000 0.623 189 A CB -1.002 18.023 19.000 0.042 0.000 0.818 189 A HN 1.098 nan 8.150 nan 0.000 0.443 190 A N -0.333 122.504 122.820 0.029 0.000 1.930 190 A HA -0.140 4.180 4.320 0.000 0.000 0.217 190 A C 2.235 179.833 177.584 0.023 0.000 1.175 190 A CA 1.421 53.473 52.037 0.024 0.000 0.627 190 A CB -0.438 18.574 19.000 0.019 0.000 0.815 190 A HN 0.548 nan 8.150 nan 0.000 0.443 191 R N -1.017 119.497 120.500 0.023 0.000 2.096 191 R HA -0.130 4.210 4.340 0.000 0.000 0.235 191 R C 2.246 178.561 176.300 0.025 0.000 1.127 191 R CA 1.480 57.593 56.100 0.021 0.000 0.968 191 R CB -0.727 29.585 30.300 0.021 0.000 0.861 191 R HN 0.611 nan 8.270 nan 0.000 0.440 192 C N -0.054 119.265 119.300 0.033 0.000 2.432 192 C HA -0.070 4.390 4.460 0.000 0.000 0.277 192 C C 2.730 177.739 174.990 0.031 0.000 1.249 192 C CA 0.482 59.523 59.018 0.039 0.000 1.725 192 C CB -0.651 27.125 27.740 0.059 0.000 2.028 192 C HN 0.282 nan 8.230 nan 0.000 0.477 193 V N 1.236 121.170 119.914 0.033 0.000 2.295 193 V HA -0.217 3.903 4.120 0.000 0.000 0.246 193 V C 2.143 178.246 176.094 0.014 0.000 1.049 193 V CA 2.315 64.629 62.300 0.024 0.000 1.024 193 V CB -0.755 31.084 31.823 0.026 0.000 0.648 193 V HN 0.476 nan 8.190 nan 0.000 0.447 194 D N 0.375 120.783 120.400 0.014 0.000 2.123 194 D HA -0.144 4.496 4.640 0.000 0.000 0.196 194 D C 2.215 178.519 176.300 0.007 0.000 0.992 194 D CA 1.690 55.696 54.000 0.009 0.000 0.833 194 D CB -0.356 40.450 40.800 0.010 0.000 0.954 194 D HN 0.446 nan 8.370 nan 0.000 0.455 195 A N 0.834 123.660 122.820 0.009 0.000 1.933 195 A HA -0.039 4.281 4.320 0.000 0.000 0.218 195 A C 2.289 179.873 177.584 0.000 0.000 1.175 195 A CA 2.190 54.231 52.037 0.006 0.000 0.628 195 A CB -0.587 18.419 19.000 0.009 0.000 0.814 195 A HN 0.246 nan 8.150 nan 0.000 0.444 196 A N -0.316 122.504 122.820 -0.001 0.000 1.897 196 A HA 0.071 4.391 4.320 0.000 0.000 0.215 196 A C 2.124 179.700 177.584 -0.012 0.000 1.181 196 A CA 1.855 53.886 52.037 -0.010 0.000 0.620 196 A CB -0.911 18.080 19.000 -0.014 0.000 0.821 196 A HN 1.192 nan 8.150 nan 0.000 0.443 197 V N -4.441 115.469 119.914 -0.008 0.000 3.649 197 V HA 0.227 4.347 4.120 0.000 0.000 0.275 197 V C 0.151 176.241 176.094 -0.006 0.000 1.281 197 V CA 0.088 62.383 62.300 -0.009 0.000 1.143 197 V CB -0.839 30.980 31.823 -0.007 0.000 0.892 197 V HN 0.501 nan 8.190 nan 0.000 0.441 198 R N 0.252 120.750 120.500 -0.004 0.000 3.076 198 R HA -0.191 4.149 4.340 0.000 0.000 0.261 198 R C 0.422 176.721 176.300 -0.001 0.000 0.930 198 R CA 1.184 57.282 56.100 -0.003 0.000 0.649 198 R CB -2.497 27.800 30.300 -0.005 0.000 1.350 198 R HN 0.998 nan 8.270 nan 0.000 0.453 199 R N 0.000 120.500 120.500 0.001 0.000 2.786 199 R HA 0.000 4.340 4.340 0.000 0.000 0.208 199 R CA 0.000 56.101 56.100 0.002 0.000 0.921 199 R CB 0.000 30.301 30.300 0.002 0.000 0.687 199 R HN 0.000 nan 8.270 nan 0.000 0.535