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 2qbd_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 R N -0.935 119.632 120.500 0.111 0.000 2.518 2 R HA 0.212 4.552 4.340 -0.000 0.000 0.419 2 R C 0.195 176.631 176.300 0.227 0.000 0.902 2 R CA 0.622 56.807 56.100 0.143 0.000 1.146 2 R CB 0.028 30.398 30.300 0.117 0.000 1.652 2 R HN 1.341 nan 8.270 nan 0.000 0.555 3 Y N 0.949 121.269 120.300 0.034 0.000 2.762 3 Y HA -0.454 4.096 4.550 -0.000 0.000 0.475 3 Y C -0.104 175.810 175.900 0.024 0.000 1.163 3 Y CA 2.285 60.400 58.100 0.025 0.000 2.761 3 Y CB -1.166 37.308 38.460 0.023 0.000 1.095 3 Y HN 0.056 nan 8.280 nan 0.000 0.592 4 L N -0.210 120.977 121.223 -0.061 0.000 3.713 4 L HA 0.008 4.348 4.340 -0.000 0.000 0.499 4 L C 0.389 177.006 176.870 -0.423 0.000 1.281 4 L CA 1.487 56.234 54.840 -0.154 0.000 0.796 4 L CB -2.107 39.906 42.059 -0.076 0.000 1.535 4 L HN 0.976 nan 8.230 nan 0.000 0.851 5 G N -1.169 107.153 108.800 -0.796 0.000 3.022 5 G HA2 0.813 4.773 3.960 -0.000 0.000 0.284 5 G HA3 0.813 4.773 3.960 -0.000 0.000 0.284 5 G C -2.889 171.911 174.900 -0.167 0.000 1.375 5 G CA -0.943 43.728 45.100 -0.716 0.000 0.902 5 G HN 0.037 nan 8.290 nan 0.000 0.538 6 P HA 0.166 nan 4.420 nan 0.000 0.263 6 P C 0.178 177.609 177.300 0.217 0.000 1.276 6 P CA 0.077 63.233 63.100 0.095 0.000 0.986 6 P CB 1.125 32.861 31.700 0.060 0.000 1.105 7 K N 2.135 122.659 120.400 0.207 0.000 2.152 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 7 K C 1.895 178.543 176.600 0.080 0.000 1.048 7 K CA 1.050 57.438 56.287 0.167 0.000 0.933 7 K CB -0.242 32.331 32.500 0.122 0.000 0.721 7 K HN 0.328 nan 8.250 nan 0.000 0.447 8 L N 1.287 122.552 121.223 0.069 0.000 2.017 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 8 L C 2.233 179.121 176.870 0.030 0.000 1.073 8 L CA 1.719 56.583 54.840 0.040 0.000 0.745 8 L CB -0.948 41.133 42.059 0.037 0.000 0.894 8 L HN 0.227 nan 8.230 nan 0.000 0.432 9 K N -0.003 120.428 120.400 0.052 0.000 2.059 9 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 9 K C 2.190 178.800 176.600 0.016 0.000 1.050 9 K CA 1.562 57.876 56.287 0.045 0.000 0.927 9 K CB -0.108 32.440 32.500 0.081 0.000 0.714 9 K HN 0.230 nan 8.250 nan 0.000 0.447 10 L N 0.153 121.378 121.223 0.003 0.000 1.989 10 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 10 L C 2.622 179.448 176.870 -0.072 0.000 1.071 10 L CA 1.488 56.287 54.840 -0.067 0.000 0.749 10 L CB -0.629 41.339 42.059 -0.153 0.000 0.890 10 L HN 0.192 nan 8.230 nan 0.000 0.431 11 S N -0.713 114.949 115.700 -0.063 0.000 2.359 11 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 11 S C 2.108 176.676 174.600 -0.054 0.000 1.035 11 S CA 1.367 59.524 58.200 -0.072 0.000 1.018 11 S CB -0.302 62.865 63.200 -0.056 0.000 0.876 11 S HN 0.285 nan 8.310 nan 0.000 0.448 12 R N 0.735 121.217 120.500 -0.030 0.000 2.091 12 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 12 R C 2.487 178.770 176.300 -0.028 0.000 1.136 12 R CA 1.656 57.744 56.100 -0.021 0.000 0.959 12 R CB -0.191 30.106 30.300 -0.005 0.000 0.856 12 R HN 0.175 nan 8.270 nan 0.000 0.437 13 R N 1.259 121.740 120.500 -0.031 0.000 2.088 13 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 13 R C 1.853 178.122 176.300 -0.053 0.000 1.136 13 R CA 2.199 58.277 56.100 -0.037 0.000 0.926 13 R CB -0.596 29.680 30.300 -0.040 0.000 0.837 13 R HN 0.205 nan 8.270 nan 0.000 0.429 14 E N -0.432 119.726 120.200 -0.070 0.000 2.209 14 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 14 E C 1.029 177.588 176.600 -0.069 0.000 0.993 14 E CA 1.285 57.636 56.400 -0.082 0.000 0.819 14 E CB -0.376 29.262 29.700 -0.103 0.000 0.745 14 E HN 0.689 nan 8.360 nan 0.000 0.477 15 G N 0.804 109.569 108.800 -0.058 0.000 2.165 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 15 G C 0.105 174.974 174.900 -0.052 0.000 1.035 15 G CA 0.534 45.607 45.100 -0.046 0.000 0.744 15 G HN 0.255 nan 8.290 nan 0.000 0.501 16 T N -1.005 113.507 114.554 -0.072 0.000 2.840 16 T HA 0.415 4.765 4.350 -0.000 0.000 0.317 16 T C -1.288 173.340 174.700 -0.120 0.000 1.401 16 T CA -0.371 61.675 62.100 -0.090 0.000 1.028 16 T CB 1.948 70.748 68.868 -0.114 0.000 1.317 16 T HN 0.179 nan 8.240 nan 0.000 0.495 17 D N 1.779 122.101 120.400 -0.131 0.000 2.402 17 D HA 0.222 4.862 4.640 -0.000 0.000 0.235 17 D C 0.765 176.823 176.300 -0.404 0.000 1.226 17 D CA -0.416 53.502 54.000 -0.137 0.000 0.918 17 D CB 0.222 41.026 40.800 0.007 0.000 1.043 17 D HN 0.126 nan 8.370 nan 0.000 0.506 18 L N 4.502 125.527 121.223 -0.330 0.000 2.675 18 L HA 0.067 4.407 4.340 -0.000 0.000 0.238 18 L C 0.617 177.266 176.870 -0.369 0.000 1.155 18 L CA 0.488 55.059 54.840 -0.448 0.000 0.881 18 L CB -1.586 40.330 42.059 -0.239 0.000 1.008 18 L HN 0.533 nan 8.230 nan 0.000 0.443 19 F N -3.488 116.442 119.950 -0.034 0.000 2.825 19 F HA -0.319 4.208 4.527 -0.000 0.000 0.358 19 F C 1.670 177.447 175.800 -0.037 0.000 0.639 19 F CA 0.408 58.396 58.000 -0.019 0.000 1.153 19 F CB -2.176 36.804 39.000 -0.033 0.000 1.610 19 F HN 0.073 nan 8.300 nan 0.000 0.305 20 L N -0.929 120.341 121.223 0.078 0.000 2.197 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 20 L C 1.639 178.555 176.870 0.077 0.000 1.095 20 L CA 2.182 57.046 54.840 0.039 0.000 0.764 20 L CB -0.376 41.685 42.059 0.004 0.000 0.897 20 L HN 0.117 nan 8.230 nan 0.000 0.436 21 K N -0.567 119.893 120.400 0.100 0.000 3.163 21 K HA 0.191 4.511 4.320 -0.000 0.000 0.186 21 K C 0.549 177.218 176.600 0.114 0.000 1.111 21 K CA -0.006 56.337 56.287 0.094 0.000 0.918 21 K CB 0.459 33.002 32.500 0.073 0.000 1.059 21 K HN -0.218 nan 8.250 nan 0.000 0.558 22 S N 0.583 116.370 115.700 0.145 0.000 2.988 22 S HA -0.002 4.468 4.470 -0.000 0.000 0.237 22 S C 0.797 175.442 174.600 0.075 0.000 0.989 22 S CA 0.403 58.684 58.200 0.134 0.000 1.054 22 S CB -0.758 62.542 63.200 0.166 0.000 0.818 22 S HN 0.626 nan 8.310 nan 0.000 0.526 23 G N 1.104 109.944 108.800 0.067 0.000 2.321 23 G HA2 0.200 4.160 3.960 -0.000 0.000 0.237 23 G HA3 0.200 4.160 3.960 -0.000 0.000 0.237 23 G C 1.300 176.217 174.900 0.028 0.000 1.282 23 G CA -0.104 45.021 45.100 0.043 0.000 0.886 23 G HN 0.326 nan 8.290 nan 0.000 0.528 24 V N 2.068 121.990 119.914 0.013 0.000 2.231 24 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 24 V C 2.016 178.115 176.094 0.009 0.000 1.058 24 V CA 2.270 64.571 62.300 0.002 0.000 1.022 24 V CB -1.215 30.605 31.823 -0.004 0.000 0.640 24 V HN 0.911 nan 8.190 nan 0.000 0.445 25 R N 1.182 121.690 120.500 0.012 0.000 2.983 25 R HA 0.645 4.985 4.340 -0.000 0.000 0.241 25 R C 1.275 177.589 176.300 0.022 0.000 1.202 25 R CA 0.455 56.564 56.100 0.014 0.000 1.080 25 R CB -0.924 29.384 30.300 0.013 0.000 1.019 25 R HN 1.192 nan 8.270 nan 0.000 0.527 26 A N -0.618 122.215 122.820 0.022 0.000 4.599 26 A HA -0.309 4.011 4.320 -0.000 0.000 0.336 26 A C 0.609 178.212 177.584 0.031 0.000 1.823 26 A CA 1.829 53.882 52.037 0.027 0.000 0.766 26 A CB -2.345 16.675 19.000 0.033 0.000 1.419 26 A HN 1.491 nan 8.150 nan 0.000 0.464 27 I N 0.340 120.936 120.570 0.043 0.000 7.627 27 I HA -0.040 4.130 4.170 -0.000 0.000 0.126 27 I C -0.043 176.102 176.117 0.046 0.000 1.803 27 I CA 1.740 63.072 61.300 0.053 0.000 2.130 27 I CB -1.820 36.205 38.000 0.042 0.000 3.611 27 I HN 2.078 nan 8.210 nan 0.000 0.197 28 D N 2.128 122.556 120.400 0.047 0.000 10.655 28 D HA -0.182 4.458 4.640 -0.000 0.000 0.358 28 D C -0.069 176.247 176.300 0.026 0.000 3.091 28 D CA 0.902 54.922 54.000 0.034 0.000 2.547 28 D CB -0.466 40.353 40.800 0.031 0.000 1.197 28 D HN 1.248 nan 8.370 nan 0.000 0.966 29 T N -0.162 114.403 114.554 0.019 0.000 0.541 29 T HA -0.148 4.202 4.350 -0.000 0.000 0.774 29 T C 0.469 175.179 174.700 0.017 0.000 0.992 29 T CA 1.767 63.876 62.100 0.016 0.000 4.077 29 T CB -0.935 67.942 68.868 0.015 0.000 2.303 29 T HN 1.238 nan 8.240 nan 0.000 0.398 30 K N -1.147 119.262 120.400 0.015 0.000 3.071 30 K HA -0.187 4.133 4.320 -0.000 0.000 0.265 30 K C 0.688 177.298 176.600 0.016 0.000 1.060 30 K CA 1.676 57.972 56.287 0.015 0.000 0.767 30 K CB -2.202 30.308 32.500 0.017 0.000 1.241 30 K HN 1.436 nan 8.250 nan 0.000 0.486 31 C N -5.327 113.982 119.300 0.015 0.000 5.257 31 C HA 0.310 4.770 4.460 -0.000 0.000 0.362 31 C C 0.468 175.465 174.990 0.012 0.000 1.545 31 C CA -0.030 58.997 59.018 0.015 0.000 2.006 31 C CB -0.067 27.684 27.740 0.019 0.000 2.389 31 C HN 0.502 nan 8.230 nan 0.000 0.524 32 K N 0.049 120.455 120.400 0.010 0.000 3.218 32 K HA -0.179 4.141 4.320 -0.000 0.000 0.276 32 K C -0.198 176.406 176.600 0.006 0.000 1.173 32 K CA 0.673 56.964 56.287 0.008 0.000 0.812 32 K CB -1.520 30.984 32.500 0.007 0.000 1.275 32 K HN 0.874 nan 8.250 nan 0.000 0.504 33 I N 2.054 122.628 120.570 0.006 0.000 2.948 33 I HA -0.070 4.100 4.170 -0.000 0.000 0.303 33 I C 0.492 176.608 176.117 -0.002 0.000 1.224 33 I CA 1.193 62.494 61.300 0.001 0.000 1.442 33 I CB 0.216 38.218 38.000 0.003 0.000 1.328 33 I HN 0.460 nan 8.210 nan 0.000 0.578 34 E N 4.047 124.242 120.200 -0.008 0.000 2.811 34 E HA -0.260 4.090 4.350 -0.000 0.000 0.150 34 E C -0.813 175.786 176.600 -0.003 0.000 1.823 34 E CA 1.546 57.941 56.400 -0.009 0.000 0.661 34 E CB -0.865 28.829 29.700 -0.009 0.000 1.086 34 E HN 0.792 nan 8.360 nan 0.000 0.354 35 Q N 0.697 120.496 119.800 -0.002 0.000 1.495 35 Q HA 0.563 4.903 4.340 -0.000 0.000 0.173 35 Q C -1.089 174.915 176.000 0.006 0.000 0.399 35 Q CA 0.067 55.872 55.803 0.003 0.000 0.724 35 Q CB 0.068 28.808 28.738 0.004 0.000 0.721 35 Q HN 0.610 nan 8.270 nan 0.000 0.139 36 A N 1.463 124.288 122.820 0.009 0.000 2.690 36 A HA 0.514 4.834 4.320 -0.000 0.000 0.342 36 A C -2.342 175.250 177.584 0.014 0.000 1.410 36 A CA -1.216 50.830 52.037 0.015 0.000 0.958 36 A CB 0.249 19.258 19.000 0.015 0.000 1.153 36 A HN 0.253 nan 8.150 nan 0.000 0.497 37 P HA -0.005 nan 4.420 nan 0.000 0.231 37 P C 0.814 178.126 177.300 0.021 0.000 1.154 37 P CA 1.815 64.923 63.100 0.012 0.000 0.762 37 P CB 0.235 31.939 31.700 0.006 0.000 0.790 38 G N -1.339 107.476 108.800 0.026 0.000 2.430 38 G HA2 0.199 4.159 3.960 -0.000 0.000 0.300 38 G HA3 0.199 4.159 3.960 -0.000 0.000 0.300 38 G C -0.001 174.910 174.900 0.019 0.000 1.330 38 G CA -0.053 45.063 45.100 0.026 0.000 0.813 38 G HN -0.039 nan 8.290 nan 0.000 0.487 39 Q N -1.173 118.624 119.800 -0.004 0.000 2.248 39 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 39 Q C 1.220 177.159 176.000 -0.101 0.000 0.984 39 Q CA 2.609 58.372 55.803 -0.066 0.000 0.875 39 Q CB -0.137 28.537 28.738 -0.106 0.000 0.910 39 Q HN 0.553 nan 8.270 nan 0.000 0.433 40 H N -1.446 117.624 119.070 0.001 0.000 2.827 40 H HA 0.331 4.887 4.556 -0.000 0.000 0.269 40 H C 1.626 176.953 175.328 -0.002 0.000 1.031 40 H CA 0.521 56.569 56.048 -0.000 0.000 1.202 40 H CB 0.445 30.207 29.762 0.000 0.000 1.511 40 H HN 0.462 nan 8.280 nan 0.000 0.517 41 G N 0.805 109.673 108.800 0.113 0.000 2.516 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 41 G C 1.866 176.796 174.900 0.051 0.000 1.107 41 G CA 0.960 46.097 45.100 0.062 0.000 0.747 41 G HN 0.430 nan 8.290 nan 0.000 0.567 42 A N 0.967 123.823 122.820 0.060 0.000 1.881 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 42 A C 1.792 179.400 177.584 0.039 0.000 1.215 42 A CA 1.175 53.239 52.037 0.045 0.000 0.648 42 A CB -0.325 18.705 19.000 0.050 0.000 0.832 42 A HN 0.354 nan 8.150 nan 0.000 0.455 43 R N -0.117 120.414 120.500 0.051 0.000 2.594 43 R HA 0.244 4.584 4.340 -0.000 0.000 0.272 43 R C -0.099 176.208 176.300 0.012 0.000 1.074 43 R CA -0.187 55.929 56.100 0.027 0.000 1.105 43 R CB 0.253 30.566 30.300 0.022 0.000 1.008 43 R HN 0.406 nan 8.270 nan 0.000 0.472 44 K N 3.966 124.367 120.400 0.003 0.000 2.360 44 K HA 0.203 4.523 4.320 -0.000 0.000 0.235 44 K C -1.839 174.754 176.600 -0.010 0.000 1.077 44 K CA -1.356 54.928 56.287 -0.004 0.000 1.035 44 K CB 0.474 32.971 32.500 -0.004 0.000 1.623 44 K HN 0.431 nan 8.250 nan 0.000 0.462 45 P HA 0.152 nan 4.420 nan 0.000 0.275 45 P C -0.646 176.642 177.300 -0.019 0.000 1.228 45 P CA -0.336 62.752 63.100 -0.020 0.000 0.786 45 P CB 0.952 32.634 31.700 -0.030 0.000 0.927 46 R N 0.708 121.197 120.500 -0.017 0.000 2.784 46 R HA 0.290 4.630 4.340 -0.000 0.000 0.266 46 R C -0.045 176.244 176.300 -0.018 0.000 1.044 46 R CA -0.429 55.662 56.100 -0.016 0.000 1.151 46 R CB -0.080 30.213 30.300 -0.011 0.000 1.037 46 R HN 0.363 nan 8.270 nan 0.000 0.478 47 L N 1.129 122.339 121.223 -0.021 0.000 2.333 47 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 47 L C -0.360 176.500 176.870 -0.016 0.000 1.004 47 L CA -0.034 54.790 54.840 -0.027 0.000 0.820 47 L CB 1.767 43.797 42.059 -0.048 0.000 1.247 47 L HN 0.793 nan 8.230 nan 0.000 0.416 48 S N 1.632 117.334 115.700 0.002 0.000 2.584 48 S HA 0.086 4.556 4.470 -0.000 0.000 0.270 48 S C 0.785 175.397 174.600 0.020 0.000 1.346 48 S CA -0.327 57.888 58.200 0.025 0.000 1.018 48 S CB 0.568 63.805 63.200 0.062 0.000 0.899 48 S HN 0.694 nan 8.310 nan 0.000 0.542 49 D N 0.320 120.737 120.400 0.029 0.000 2.170 49 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 49 D C 1.399 177.716 176.300 0.028 0.000 1.004 49 D CA 2.009 56.020 54.000 0.019 0.000 0.860 49 D CB -0.387 40.431 40.800 0.030 0.000 0.931 49 D HN 0.758 nan 8.370 nan 0.000 0.448 50 Y N 0.803 121.075 120.300 -0.046 0.000 2.114 50 Y HA -0.109 4.441 4.550 -0.000 0.000 0.284 50 Y C 2.348 178.210 175.900 -0.064 0.000 1.143 50 Y CA 2.081 60.148 58.100 -0.055 0.000 1.135 50 Y CB -0.796 37.638 38.460 -0.044 0.000 0.980 50 Y HN -0.033 nan 8.280 nan 0.000 0.499 51 G N 0.182 108.838 108.800 -0.242 0.000 2.513 51 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 51 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 51 G C 1.788 176.510 174.900 -0.297 0.000 1.160 51 G CA 1.990 46.896 45.100 -0.323 0.000 0.767 51 G HN 0.398 nan 8.290 nan 0.000 0.571 52 V N 0.519 120.320 119.914 -0.188 0.000 2.252 52 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 52 V C 2.923 178.891 176.094 -0.211 0.000 1.056 52 V CA 2.567 64.771 62.300 -0.159 0.000 1.022 52 V CB -0.782 30.979 31.823 -0.105 0.000 0.641 52 V HN 0.469 nan 8.190 nan 0.000 0.445 53 Q N -0.977 118.676 119.800 -0.243 0.000 2.061 53 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 53 Q C 2.374 178.169 176.000 -0.342 0.000 0.984 53 Q CA 1.740 57.382 55.803 -0.269 0.000 0.846 53 Q CB -0.315 28.290 28.738 -0.222 0.000 0.902 53 Q HN 0.526 nan 8.270 nan 0.000 0.421 54 L N 0.683 121.609 121.223 -0.495 0.000 2.046 54 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 54 L C 2.222 178.894 176.870 -0.329 0.000 1.077 54 L CA 1.710 56.260 54.840 -0.485 0.000 0.747 54 L CB -0.348 41.264 42.059 -0.744 0.000 0.896 54 L HN 0.147 nan 8.230 nan 0.000 0.432 55 R N 0.433 120.761 120.500 -0.287 0.000 2.083 55 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 55 R C 2.119 178.304 176.300 -0.193 0.000 1.137 55 R CA 1.731 57.707 56.100 -0.206 0.000 0.951 55 R CB -0.549 29.651 30.300 -0.166 0.000 0.851 55 R HN 0.469 nan 8.270 nan 0.000 0.434 56 E N 0.821 120.906 120.200 -0.193 0.000 2.013 56 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 56 E C 1.741 178.225 176.600 -0.193 0.000 1.018 56 E CA 1.891 58.191 56.400 -0.166 0.000 0.834 56 E CB -0.281 29.323 29.700 -0.160 0.000 0.770 56 E HN 0.095 nan 8.360 nan 0.000 0.459 57 K N 0.225 120.479 120.400 -0.245 0.000 2.127 57 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 57 K C 2.150 178.523 176.600 -0.379 0.000 1.047 57 K CA 2.112 58.213 56.287 -0.310 0.000 0.927 57 K CB -0.274 31.995 32.500 -0.385 0.000 0.716 57 K HN 0.209 nan 8.250 nan 0.000 0.450 58 Q N 0.911 120.532 119.800 -0.299 0.000 2.123 58 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 58 Q C 2.080 177.936 176.000 -0.240 0.000 0.966 58 Q CA 1.688 57.328 55.803 -0.272 0.000 0.845 58 Q CB -0.024 28.588 28.738 -0.209 0.000 0.907 58 Q HN 0.385 nan 8.270 nan 0.000 0.439 59 K N -0.393 119.889 120.400 -0.196 0.000 1.965 59 K HA -0.156 4.164 4.320 -0.000 0.000 0.218 59 K C 1.913 178.436 176.600 -0.128 0.000 1.048 59 K CA 1.730 57.925 56.287 -0.153 0.000 0.960 59 K CB -0.794 31.631 32.500 -0.125 0.000 0.732 59 K HN 0.202 nan 8.250 nan 0.000 0.444 60 V N 1.751 121.605 119.914 -0.100 0.000 2.636 60 V HA -0.255 3.865 4.120 -0.000 0.000 0.258 60 V C 2.378 178.451 176.094 -0.036 0.000 1.092 60 V CA 2.025 64.324 62.300 -0.000 0.000 1.110 60 V CB -0.565 31.267 31.823 0.016 0.000 0.685 60 V HN 0.420 nan 8.190 nan 0.000 0.481 61 R N 0.256 120.584 120.500 -0.286 0.000 2.073 61 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 61 R C 2.484 178.711 176.300 -0.122 0.000 1.120 61 R CA 1.567 57.420 56.100 -0.412 0.000 0.967 61 R CB -0.184 29.695 30.300 -0.703 0.000 0.862 61 R HN 0.731 nan 8.270 nan 0.000 0.436 62 R N -0.234 120.184 120.500 -0.136 0.000 2.299 62 R HA 0.064 4.404 4.340 -0.000 0.000 0.197 62 R C 1.781 178.038 176.300 -0.072 0.000 0.971 62 R CA 0.556 56.578 56.100 -0.131 0.000 1.030 62 R CB -0.169 29.997 30.300 -0.223 0.000 0.932 62 R HN 0.243 nan 8.270 nan 0.000 0.477 63 I N 0.294 120.871 120.570 0.012 0.000 2.439 63 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 63 I C 0.925 176.999 176.117 -0.071 0.000 1.139 63 I CA 1.070 62.350 61.300 -0.034 0.000 1.438 63 I CB 0.069 38.072 38.000 0.005 0.000 1.085 63 I HN 0.093 nan 8.210 nan 0.000 0.427 64 Y N 0.458 120.735 120.300 -0.038 0.000 2.485 64 Y HA 0.330 4.880 4.550 -0.000 0.000 0.260 64 Y C 1.802 177.714 175.900 0.019 0.000 1.173 64 Y CA -0.038 58.062 58.100 0.000 0.000 1.252 64 Y CB -0.091 38.398 38.460 0.049 0.000 1.123 64 Y HN 0.220 nan 8.280 nan 0.000 0.524 65 G N 0.116 108.982 108.800 0.111 0.000 2.196 65 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 65 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 65 G C 0.393 175.364 174.900 0.118 0.000 0.975 65 G CA 0.465 45.611 45.100 0.076 0.000 0.648 65 G HN 0.184 nan 8.290 nan 0.000 0.538 66 V N 0.417 120.439 119.914 0.180 0.000 3.237 66 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 66 V C 1.329 177.510 176.094 0.145 0.000 1.096 66 V CA 0.061 62.492 62.300 0.219 0.000 1.130 66 V CB 1.311 33.355 31.823 0.368 0.000 1.048 66 V HN 0.326 nan 8.190 nan 0.000 0.484 67 L N 0.108 121.431 121.223 0.167 0.000 2.286 67 L HA 0.436 4.776 4.340 -0.000 0.000 0.265 67 L C 1.280 178.244 176.870 0.156 0.000 1.012 67 L CA -0.567 54.343 54.840 0.117 0.000 0.818 67 L CB 1.685 43.805 42.059 0.101 0.000 1.337 67 L HN 0.747 nan 8.230 nan 0.000 0.438 68 E N 1.051 121.318 120.200 0.110 0.000 2.019 68 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 68 E C 1.900 178.604 176.600 0.173 0.000 1.030 68 E CA 2.065 58.553 56.400 0.146 0.000 0.856 68 E CB -0.091 29.668 29.700 0.097 0.000 0.781 68 E HN 0.470 nan 8.360 nan 0.000 0.471 69 R N 0.719 121.277 120.500 0.097 0.000 2.133 69 R HA -0.261 4.079 4.340 -0.000 0.000 0.245 69 R C 2.469 178.788 176.300 0.032 0.000 1.137 69 R CA 2.666 58.795 56.100 0.049 0.000 0.947 69 R CB -1.224 29.091 30.300 0.025 0.000 0.865 69 R HN 0.483 nan 8.270 nan 0.000 0.437 70 Q N -1.248 118.580 119.800 0.047 0.000 2.020 70 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 70 Q C 2.051 178.040 176.000 -0.019 0.000 0.982 70 Q CA 2.248 58.034 55.803 -0.029 0.000 0.838 70 Q CB -0.496 28.266 28.738 0.040 0.000 0.899 70 Q HN 0.453 nan 8.270 nan 0.000 0.423 71 F N 0.659 120.663 119.950 0.091 0.000 2.126 71 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 71 F C 2.340 178.261 175.800 0.202 0.000 1.096 71 F CA 1.791 59.952 58.000 0.268 0.000 1.255 71 F CB -0.148 38.984 39.000 0.219 0.000 0.997 71 F HN 0.052 nan 8.300 nan 0.000 0.479 72 R N 1.045 121.693 120.500 0.246 0.000 2.094 72 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 72 R C 1.832 178.084 176.300 -0.080 0.000 1.137 72 R CA 2.389 58.488 56.100 -0.002 0.000 0.943 72 R CB -1.120 29.137 30.300 -0.072 0.000 0.850 72 R HN 0.310 nan 8.270 nan 0.000 0.433 73 N N -1.025 117.600 118.700 -0.126 0.000 2.192 73 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 73 N C 1.314 176.715 175.510 -0.182 0.000 1.013 73 N CA 1.467 54.408 53.050 -0.181 0.000 0.863 73 N CB -0.346 37.987 38.487 -0.256 0.000 0.990 73 N HN 0.290 nan 8.380 nan 0.000 0.430 74 Y N -0.458 119.745 120.300 -0.163 0.000 2.181 74 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 74 Y C 2.212 177.993 175.900 -0.198 0.000 1.146 74 Y CA 0.885 58.848 58.100 -0.228 0.000 1.164 74 Y CB -0.973 37.247 38.460 -0.400 0.000 0.982 74 Y HN 0.157 nan 8.280 nan 0.000 0.515 75 Y N 1.179 121.404 120.300 -0.126 0.000 2.128 75 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 75 Y C 2.188 178.051 175.900 -0.062 0.000 1.154 75 Y CA 1.775 59.834 58.100 -0.069 0.000 1.149 75 Y CB -0.383 38.079 38.460 0.004 0.000 0.976 75 Y HN -0.047 nan 8.280 nan 0.000 0.505 76 K N -0.103 120.218 120.400 -0.133 0.000 2.001 76 K HA -0.290 4.030 4.320 -0.000 0.000 0.214 76 K C 2.063 178.538 176.600 -0.209 0.000 1.050 76 K CA 2.039 58.209 56.287 -0.196 0.000 0.934 76 K CB -0.430 32.014 32.500 -0.093 0.000 0.718 76 K HN 0.309 nan 8.250 nan 0.000 0.443 77 E N 1.010 121.128 120.200 -0.136 0.000 2.038 77 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 77 E C 1.840 178.366 176.600 -0.123 0.000 1.000 77 E CA 1.735 58.073 56.400 -0.103 0.000 0.803 77 E CB -0.309 29.358 29.700 -0.054 0.000 0.750 77 E HN 0.291 nan 8.360 nan 0.000 0.448 78 A N 1.037 123.778 122.820 -0.130 0.000 1.869 78 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 78 A C 2.538 180.008 177.584 -0.189 0.000 1.203 78 A CA 3.005 54.958 52.037 -0.140 0.000 0.638 78 A CB -1.464 17.457 19.000 -0.132 0.000 0.831 78 A HN 0.466 nan 8.150 nan 0.000 0.450 79 A N 0.341 122.959 122.820 -0.337 0.000 1.902 79 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 79 A C 2.206 179.675 177.584 -0.192 0.000 1.181 79 A CA 2.095 53.936 52.037 -0.327 0.000 0.623 79 A CB -0.541 18.111 19.000 -0.580 0.000 0.818 79 A HN 0.761 nan 8.150 nan 0.000 0.443 80 R N -0.405 119.989 120.500 -0.177 0.000 2.115 80 R HA 0.121 4.460 4.340 -0.000 0.000 0.230 80 R C 0.370 176.620 176.300 -0.083 0.000 1.111 80 R CA 0.361 56.393 56.100 -0.112 0.000 0.976 80 R CB -0.796 29.444 30.300 -0.100 0.000 0.870 80 R HN 0.373 nan 8.270 nan 0.000 0.445 81 L N 2.643 123.816 121.223 -0.084 0.000 2.490 81 L HA 0.016 4.356 4.340 -0.000 0.000 0.274 81 L C 1.121 177.960 176.870 -0.050 0.000 1.201 81 L CA 0.094 54.898 54.840 -0.060 0.000 0.869 81 L CB 0.638 42.663 42.059 -0.057 0.000 1.123 81 L HN 0.314 nan 8.230 nan 0.000 0.484 82 K N 2.486 122.864 120.400 -0.037 0.000 2.228 82 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 82 K C 1.280 177.864 176.600 -0.026 0.000 1.045 82 K CA 1.043 57.313 56.287 -0.029 0.000 0.931 82 K CB -0.308 32.180 32.500 -0.021 0.000 0.727 82 K HN 0.872 nan 8.250 nan 0.000 0.458 83 G N 1.497 110.280 108.800 -0.028 0.000 2.441 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.258 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.258 83 G C -0.502 174.383 174.900 -0.026 0.000 1.487 83 G CA -0.478 44.607 45.100 -0.024 0.000 1.058 83 G HN 0.330 nan 8.290 nan 0.000 0.552 84 N N -0.954 117.733 118.700 -0.023 0.000 2.414 84 N HA 0.121 4.861 4.740 -0.000 0.000 0.256 84 N C 1.294 176.790 175.510 -0.023 0.000 1.029 84 N CA -0.184 52.856 53.050 -0.017 0.000 0.948 84 N CB 0.817 39.299 38.487 -0.008 0.000 1.102 84 N HN 0.261 nan 8.380 nan 0.000 0.496 85 T N 2.683 117.221 114.554 -0.027 0.000 2.714 85 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 85 T C 1.676 176.378 174.700 0.002 0.000 1.036 85 T CA 1.780 63.855 62.100 -0.041 0.000 1.148 85 T CB -0.409 68.435 68.868 -0.040 0.000 0.856 85 T HN 0.792 nan 8.240 nan 0.000 0.462 86 G N 1.126 109.943 108.800 0.029 0.000 2.575 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 86 G C 1.381 176.287 174.900 0.011 0.000 1.262 86 G CA 0.717 45.844 45.100 0.045 0.000 0.807 86 G HN 0.381 nan 8.290 nan 0.000 0.567 87 E N 0.831 121.028 120.200 -0.005 0.000 2.070 87 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 87 E C 2.556 179.127 176.600 -0.049 0.000 1.004 87 E CA 1.356 57.740 56.400 -0.027 0.000 0.805 87 E CB -0.312 29.372 29.700 -0.027 0.000 0.744 87 E HN 0.220 nan 8.360 nan 0.000 0.451 88 N N 1.014 119.686 118.700 -0.048 0.000 2.064 88 N HA -0.244 4.496 4.740 -0.000 0.000 0.200 88 N C 1.969 177.422 175.510 -0.096 0.000 1.028 88 N CA 1.374 54.385 53.050 -0.065 0.000 0.880 88 N CB -0.933 37.515 38.487 -0.066 0.000 1.062 88 N HN 0.170 nan 8.380 nan 0.000 0.454 89 L N 0.992 122.159 121.223 -0.094 0.000 1.971 89 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 89 L C 2.040 178.773 176.870 -0.229 0.000 1.072 89 L CA 1.602 56.350 54.840 -0.154 0.000 0.758 89 L CB -0.804 41.207 42.059 -0.081 0.000 0.889 89 L HN 0.130 nan 8.230 nan 0.000 0.433 90 L N -0.159 120.972 121.223 -0.153 0.000 2.012 90 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 90 L C 2.822 179.584 176.870 -0.180 0.000 1.073 90 L CA 2.143 56.885 54.840 -0.164 0.000 0.748 90 L CB -2.277 39.737 42.059 -0.075 0.000 0.891 90 L HN 0.498 nan 8.230 nan 0.000 0.431 91 A N -0.435 122.298 122.820 -0.144 0.000 1.908 91 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 91 A C 2.280 179.780 177.584 -0.141 0.000 1.181 91 A CA 1.299 53.261 52.037 -0.124 0.000 0.627 91 A CB -0.557 18.391 19.000 -0.086 0.000 0.818 91 A HN 0.296 nan 8.150 nan 0.000 0.445 92 L N -0.797 120.303 121.223 -0.206 0.000 1.989 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 92 L C 2.641 179.257 176.870 -0.424 0.000 1.071 92 L CA 1.902 56.576 54.840 -0.277 0.000 0.749 92 L CB -1.460 40.393 42.059 -0.343 0.000 0.890 92 L HN 0.402 nan 8.230 nan 0.000 0.431 93 L N -0.599 120.273 121.223 -0.585 0.000 2.046 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 93 L C 2.460 179.299 176.870 -0.053 0.000 1.077 93 L CA 1.120 55.641 54.840 -0.531 0.000 0.747 93 L CB -0.490 41.012 42.059 -0.929 0.000 0.896 93 L HN 0.171 nan 8.230 nan 0.000 0.432 94 E N 0.071 120.273 120.200 0.003 0.000 2.265 94 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 94 E C 2.135 178.814 176.600 0.132 0.000 0.996 94 E CA 1.024 57.508 56.400 0.141 0.000 0.832 94 E CB -0.284 29.397 29.700 -0.031 0.000 0.756 94 E HN 0.387 nan 8.360 nan 0.000 0.491 95 G N -0.180 108.638 108.800 0.030 0.000 2.572 95 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 95 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 95 G C 0.428 175.340 174.900 0.020 0.000 1.133 95 G CA -0.299 44.789 45.100 -0.020 0.000 0.791 95 G HN 0.099 nan 8.290 nan 0.000 0.538 96 R N -0.011 120.539 120.500 0.084 0.000 2.583 96 R HA 0.059 4.399 4.340 -0.000 0.000 0.274 96 R C 1.332 177.734 176.300 0.170 0.000 0.998 96 R CA -0.519 55.672 56.100 0.151 0.000 1.081 96 R CB 0.663 31.076 30.300 0.188 0.000 0.940 96 R HN 0.183 nan 8.270 nan 0.000 0.413 97 L N 3.805 125.141 121.223 0.188 0.000 1.970 97 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 97 L C 1.867 178.840 176.870 0.172 0.000 1.071 97 L CA 2.360 57.296 54.840 0.160 0.000 0.751 97 L CB -0.504 41.644 42.059 0.148 0.000 0.889 97 L HN 0.806 nan 8.230 nan 0.000 0.432 98 D N -1.200 119.306 120.400 0.175 0.000 2.172 98 D HA -0.303 4.337 4.640 -0.000 0.000 0.196 98 D C 1.798 178.216 176.300 0.198 0.000 0.999 98 D CA 1.905 56.009 54.000 0.172 0.000 0.856 98 D CB -0.929 39.964 40.800 0.155 0.000 0.934 98 D HN 0.550 nan 8.370 nan 0.000 0.453 99 N N 0.265 119.089 118.700 0.207 0.000 2.080 99 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 99 N C 1.819 177.511 175.510 0.304 0.000 1.036 99 N CA 2.007 55.195 53.050 0.230 0.000 0.846 99 N CB -0.204 38.437 38.487 0.257 0.000 1.015 99 N HN 0.076 nan 8.380 nan 0.000 0.423 100 V N 0.228 120.316 119.914 0.290 0.000 2.231 100 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 100 V C 2.396 178.634 176.094 0.241 0.000 1.058 100 V CA 1.844 64.333 62.300 0.314 0.000 1.022 100 V CB -0.859 31.131 31.823 0.278 0.000 0.640 100 V HN 0.228 nan 8.190 nan 0.000 0.445 101 V N -0.795 119.267 119.914 0.246 0.000 2.278 101 V HA -0.370 3.750 4.120 -0.000 0.000 0.251 101 V C 2.220 178.419 176.094 0.174 0.000 1.062 101 V CA 2.849 65.319 62.300 0.283 0.000 1.038 101 V CB -0.856 31.137 31.823 0.283 0.000 0.646 101 V HN 0.699 nan 8.190 nan 0.000 0.447 102 Y N 1.559 121.906 120.300 0.078 0.000 2.081 102 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 102 Y C 2.659 178.528 175.900 -0.052 0.000 1.163 102 Y CA 2.028 60.141 58.100 0.020 0.000 1.135 102 Y CB -0.273 38.203 38.460 0.027 0.000 0.970 102 Y HN 0.156 nan 8.280 nan 0.000 0.498 103 R N -0.431 120.049 120.500 -0.033 0.000 2.235 103 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 103 R C 1.373 177.486 176.300 -0.313 0.000 1.059 103 R CA 0.976 56.970 56.100 -0.177 0.000 0.997 103 R CB -0.246 30.111 30.300 0.095 0.000 0.884 103 R HN 0.408 nan 8.270 nan 0.000 0.462 104 M N 0.392 119.776 119.600 -0.361 0.000 2.719 104 M HA 0.116 4.596 4.480 -0.000 0.000 0.247 104 M C 0.719 176.391 176.300 -1.047 0.000 1.287 104 M CA 0.128 55.039 55.300 -0.647 0.000 1.004 104 M CB 0.761 32.973 32.600 -0.646 0.000 1.514 104 M HN 0.469 nan 8.290 nan 0.000 0.462 105 G N 0.671 109.078 108.800 -0.654 0.000 3.078 105 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.227 105 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.227 105 G C 0.090 174.799 174.900 -0.317 0.000 1.306 105 G CA -0.073 44.729 45.100 -0.497 0.000 0.841 105 G HN 0.435 nan 8.290 nan 0.000 0.530 106 F N 2.485 122.387 119.950 -0.080 0.000 2.635 106 F HA 0.398 4.925 4.527 -0.000 0.000 0.379 106 F C 1.423 177.202 175.800 -0.035 0.000 1.094 106 F CA 0.618 58.592 58.000 -0.044 0.000 1.300 106 F CB -0.669 38.321 39.000 -0.015 0.000 1.035 106 F HN 1.660 nan 8.300 nan 0.000 0.581 107 G N 1.042 109.939 108.800 0.161 0.000 3.138 107 G HA2 0.206 4.165 3.960 -0.000 0.000 0.685 107 G HA3 0.206 4.165 3.960 -0.000 0.000 0.685 107 G C 0.478 175.417 174.900 0.064 0.000 0.995 107 G CA -0.391 44.778 45.100 0.114 0.000 0.849 107 G HN 1.212 nan 8.290 nan 0.000 0.537 108 A N 2.506 125.368 122.820 0.069 0.000 1.824 108 A HA 0.424 4.744 4.320 -0.000 0.000 0.215 108 A C 2.012 179.711 177.584 0.190 0.000 1.209 108 A CA 2.697 54.768 52.037 0.057 0.000 0.614 108 A CB -0.795 18.239 19.000 0.056 0.000 0.852 108 A HN 2.491 nan 8.150 nan 0.000 0.447 109 T N -4.086 110.615 114.554 0.246 0.000 2.944 109 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 109 T C 0.817 175.684 174.700 0.279 0.000 1.010 109 T CA -0.603 61.691 62.100 0.325 0.000 1.025 109 T CB 1.371 70.330 68.868 0.151 0.000 1.079 109 T HN 0.317 nan 8.240 nan 0.000 0.516 110 R N 0.565 121.018 120.500 -0.078 0.000 2.117 110 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 110 R C 2.622 178.937 176.300 0.026 0.000 1.143 110 R CA 1.467 57.485 56.100 -0.137 0.000 0.968 110 R CB -1.013 29.043 30.300 -0.408 0.000 0.863 110 R HN 0.851 nan 8.270 nan 0.000 0.444 111 A N 1.016 123.852 122.820 0.028 0.000 1.933 111 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 111 A C 2.035 179.658 177.584 0.065 0.000 1.175 111 A CA 1.521 53.591 52.037 0.056 0.000 0.628 111 A CB -0.382 18.655 19.000 0.063 0.000 0.814 111 A HN 0.419 nan 8.150 nan 0.000 0.444 112 E N -0.146 120.102 120.200 0.080 0.000 2.077 112 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 112 E C 2.108 178.750 176.600 0.070 0.000 0.989 112 E CA 0.990 57.429 56.400 0.065 0.000 0.800 112 E CB -0.263 29.486 29.700 0.082 0.000 0.746 112 E HN 0.537 nan 8.360 nan 0.000 0.452 113 A N 1.757 124.652 122.820 0.125 0.000 1.933 113 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 113 A C 2.187 179.832 177.584 0.101 0.000 1.175 113 A CA 1.434 53.556 52.037 0.141 0.000 0.628 113 A CB -0.626 18.503 19.000 0.214 0.000 0.814 113 A HN 0.207 nan 8.150 nan 0.000 0.444 114 R N -0.292 120.262 120.500 0.090 0.000 2.097 114 R HA -0.264 4.076 4.340 -0.000 0.000 0.236 114 R C 2.403 178.736 176.300 0.056 0.000 1.135 114 R CA 2.331 58.481 56.100 0.084 0.000 0.934 114 R CB -0.525 29.825 30.300 0.083 0.000 0.846 114 R HN 0.725 nan 8.270 nan 0.000 0.431 115 Q N 0.324 120.118 119.800 -0.010 0.000 2.135 115 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 115 Q C 2.316 178.226 176.000 -0.151 0.000 0.981 115 Q CA 1.588 57.291 55.803 -0.167 0.000 0.856 115 Q CB -0.100 28.450 28.738 -0.313 0.000 0.902 115 Q HN 0.457 nan 8.270 nan 0.000 0.425 116 L N -0.422 120.770 121.223 -0.051 0.000 2.131 116 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 116 L C 2.248 179.141 176.870 0.039 0.000 1.092 116 L CA 0.748 55.584 54.840 -0.007 0.000 0.759 116 L CB -0.290 41.784 42.059 0.025 0.000 0.903 116 L HN 0.183 nan 8.230 nan 0.000 0.435 117 V N -1.434 118.518 119.914 0.064 0.000 2.255 117 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 117 V C 2.589 178.749 176.094 0.109 0.000 1.038 117 V CA 1.843 64.190 62.300 0.079 0.000 1.008 117 V CB -0.513 31.366 31.823 0.094 0.000 0.645 117 V HN 0.455 nan 8.190 nan 0.000 0.449 118 S N 0.045 115.837 115.700 0.153 0.000 2.365 118 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 118 S C 1.739 176.481 174.600 0.235 0.000 1.039 118 S CA 1.872 60.193 58.200 0.201 0.000 1.033 118 S CB -0.546 62.812 63.200 0.263 0.000 0.887 118 S HN 0.749 nan 8.310 nan 0.000 0.447 119 H N 1.295 120.382 119.070 0.029 0.000 2.611 119 H HA 0.360 4.916 4.556 -0.000 0.000 0.283 119 H C 0.368 175.703 175.328 0.010 0.000 1.075 119 H CA 0.362 56.422 56.048 0.020 0.000 1.184 119 H CB -0.755 29.018 29.762 0.019 0.000 1.294 119 H HN 0.387 nan 8.280 nan 0.000 0.619 120 K N -0.698 119.768 120.400 0.111 0.000 3.419 120 K HA -0.213 4.107 4.320 -0.000 0.000 0.272 120 K C 0.525 177.147 176.600 0.037 0.000 0.973 120 K CA 0.524 56.843 56.287 0.054 0.000 0.749 120 K CB -1.222 31.298 32.500 0.032 0.000 1.403 120 K HN 0.548 nan 8.250 nan 0.000 0.456 121 A N 0.061 122.898 122.820 0.028 0.000 2.312 121 A HA 0.250 4.570 4.320 -0.000 0.000 0.215 121 A C 0.373 177.923 177.584 -0.057 0.000 1.256 121 A CA -0.138 51.892 52.037 -0.011 0.000 0.966 121 A CB 0.599 19.596 19.000 -0.004 0.000 1.053 121 A HN 0.222 nan 8.150 nan 0.000 0.510 122 I N 0.117 120.661 120.570 -0.044 0.000 2.488 122 I HA 0.517 4.687 4.170 -0.000 0.000 0.299 122 I C -0.247 175.822 176.117 -0.081 0.000 0.984 122 I CA -0.383 60.872 61.300 -0.075 0.000 1.250 122 I CB 1.100 39.079 38.000 -0.035 0.000 1.389 122 I HN 0.258 nan 8.210 nan 0.000 0.488 123 M N 5.384 124.923 119.600 -0.100 0.000 2.204 123 M HA 0.458 4.938 4.480 -0.000 0.000 0.293 123 M C -1.549 174.697 176.300 -0.091 0.000 0.994 123 M CA -0.408 54.839 55.300 -0.089 0.000 0.925 123 M CB 1.721 34.276 32.600 -0.075 0.000 1.577 123 M HN 0.253 nan 8.290 nan 0.000 0.439 124 V N 5.597 125.437 119.914 -0.125 0.000 2.370 124 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 124 V C 0.340 176.393 176.094 -0.068 0.000 1.023 124 V CA -0.537 61.682 62.300 -0.135 0.000 0.857 124 V CB 1.245 32.869 31.823 -0.332 0.000 0.985 124 V HN 1.059 nan 8.190 nan 0.000 0.443 125 N N 3.411 122.099 118.700 -0.021 0.000 2.713 125 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 125 N C 0.935 176.447 175.510 0.003 0.000 1.117 125 N CA 1.961 55.015 53.050 0.008 0.000 0.770 125 N CB -1.001 37.500 38.487 0.024 0.000 1.137 125 N HN 1.564 nan 8.380 nan 0.000 0.566 126 G N -1.584 107.210 108.800 -0.011 0.000 2.131 126 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.201 126 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.201 126 G C -0.122 174.770 174.900 -0.013 0.000 1.000 126 G CA 0.131 45.225 45.100 -0.010 0.000 0.680 126 G HN 0.518 nan 8.290 nan 0.000 0.514 127 R N -0.920 119.565 120.500 -0.025 0.000 2.604 127 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 127 R C -0.068 176.208 176.300 -0.041 0.000 1.020 127 R CA -0.547 55.540 56.100 -0.021 0.000 0.899 127 R CB 2.515 32.813 30.300 -0.003 0.000 1.205 127 R HN 0.471 nan 8.270 nan 0.000 0.450 128 V N 4.187 124.085 119.914 -0.027 0.000 2.655 128 V HA 0.337 4.457 4.120 -0.000 0.000 0.300 128 V C -0.658 175.422 176.094 -0.024 0.000 1.044 128 V CA 0.332 62.614 62.300 -0.030 0.000 1.095 128 V CB 1.047 32.862 31.823 -0.013 0.000 0.952 128 V HN 0.477 nan 8.190 nan 0.000 0.485 129 V N 7.089 126.980 119.914 -0.040 0.000 2.709 129 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 129 V C 0.096 176.205 176.094 0.024 0.000 1.062 129 V CA -0.477 61.811 62.300 -0.020 0.000 0.901 129 V CB 2.093 33.824 31.823 -0.153 0.000 1.003 129 V HN 0.970 nan 8.190 nan 0.000 0.425 130 N N 2.874 121.616 118.700 0.069 0.000 2.241 130 N HA 0.232 4.972 4.740 -0.000 0.000 0.238 130 N C -0.444 175.132 175.510 0.110 0.000 1.244 130 N CA -0.146 52.954 53.050 0.084 0.000 0.880 130 N CB 0.878 39.409 38.487 0.073 0.000 1.179 130 N HN 0.579 nan 8.380 nan 0.000 0.513 131 I N 1.638 122.294 120.570 0.144 0.000 2.313 131 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 131 I C 1.451 177.680 176.117 0.186 0.000 1.091 131 I CA -0.482 60.918 61.300 0.167 0.000 1.216 131 I CB 1.285 39.410 38.000 0.208 0.000 1.434 131 I HN 0.063 nan 8.210 nan 0.000 0.487 132 A N 3.825 126.736 122.820 0.153 0.000 2.042 132 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 132 A C 2.183 179.879 177.584 0.186 0.000 1.167 132 A CA 2.245 54.377 52.037 0.159 0.000 0.649 132 A CB -0.417 18.668 19.000 0.142 0.000 0.809 132 A HN 0.715 nan 8.150 nan 0.000 0.457 133 S N -2.471 113.338 115.700 0.182 0.000 2.605 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 133 S C 0.321 175.033 174.600 0.187 0.000 0.958 133 S CA -0.544 57.771 58.200 0.192 0.000 0.919 133 S CB -0.723 62.565 63.200 0.147 0.000 0.780 133 S HN 0.465 nan 8.310 nan 0.000 0.507 134 Y N 2.697 123.041 120.300 0.073 0.000 2.717 134 Y HA 0.154 4.704 4.550 -0.000 0.000 0.330 134 Y C 0.563 176.480 175.900 0.029 0.000 1.217 134 Y CA -0.083 58.044 58.100 0.044 0.000 1.506 134 Y CB 0.405 38.886 38.460 0.035 0.000 1.268 134 Y HN 0.195 nan 8.280 nan 0.000 0.561 135 Q N 4.886 124.680 119.800 -0.010 0.000 2.361 135 Q HA 0.297 4.637 4.340 -0.000 0.000 0.250 135 Q C -1.234 174.850 176.000 0.141 0.000 1.023 135 Q CA -0.343 55.484 55.803 0.040 0.000 0.915 135 Q CB 0.664 29.363 28.738 -0.065 0.000 1.238 135 Q HN 0.593 nan 8.270 nan 0.000 0.451 136 V N 4.405 124.343 119.914 0.040 0.000 2.326 136 V HA 0.141 4.261 4.120 -0.000 0.000 0.249 136 V C 0.151 175.947 176.094 -0.495 0.000 1.114 136 V CA -0.171 62.027 62.300 -0.169 0.000 1.028 136 V CB -0.154 31.456 31.823 -0.355 0.000 1.170 136 V HN 0.800 nan 8.190 nan 0.000 0.494 137 S N 7.942 123.538 115.700 -0.173 0.000 2.598 137 S HA 0.224 4.694 4.470 -0.000 0.000 0.256 137 S C -1.881 172.717 174.600 -0.004 0.000 1.350 137 S CA -0.578 57.567 58.200 -0.092 0.000 0.984 137 S CB 0.164 63.378 63.200 0.024 0.000 0.930 137 S HN 0.640 nan 8.310 nan 0.000 0.577 138 P HA 0.138 nan 4.420 nan 0.000 0.273 138 P C 0.021 177.506 177.300 0.309 0.000 1.250 138 P CA -0.161 63.243 63.100 0.507 0.000 0.793 138 P CB 0.241 32.135 31.700 0.323 0.000 1.011 139 N N -2.445 116.426 118.700 0.286 0.000 2.946 139 N HA -0.149 4.591 4.740 -0.000 0.000 0.228 139 N C 0.053 175.668 175.510 0.176 0.000 0.873 139 N CA 1.379 54.537 53.050 0.181 0.000 1.029 139 N CB -1.477 37.084 38.487 0.125 0.000 1.047 139 N HN 0.556 nan 8.380 nan 0.000 0.612 140 D N 0.765 121.291 120.400 0.211 0.000 2.364 140 D HA 0.186 4.826 4.640 -0.000 0.000 0.236 140 D C 0.469 176.864 176.300 0.160 0.000 1.221 140 D CA 0.464 54.554 54.000 0.150 0.000 0.891 140 D CB 0.951 41.812 40.800 0.100 0.000 1.190 140 D HN -0.045 nan 8.370 nan 0.000 0.449 141 V N 1.113 121.090 119.914 0.104 0.000 2.419 141 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 141 V C 0.083 176.224 176.094 0.078 0.000 1.017 141 V CA -0.933 61.427 62.300 0.100 0.000 0.844 141 V CB 1.505 33.371 31.823 0.071 0.000 1.011 141 V HN 0.185 nan 8.190 nan 0.000 0.429 142 V N 4.119 124.108 119.914 0.124 0.000 2.465 142 V HA 0.795 4.915 4.120 -0.000 0.000 0.279 142 V C 0.503 176.679 176.094 0.136 0.000 1.045 142 V CA 0.105 62.477 62.300 0.120 0.000 0.938 142 V CB 1.364 33.308 31.823 0.202 0.000 0.986 142 V HN 1.087 nan 8.190 nan 0.000 0.467 143 S N 4.671 120.363 115.700 -0.014 0.000 2.638 143 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 143 S C -1.010 173.391 174.600 -0.331 0.000 1.157 143 S CA -0.937 57.168 58.200 -0.159 0.000 0.826 143 S CB 1.723 64.877 63.200 -0.077 0.000 1.139 143 S HN 0.421 nan 8.310 nan 0.000 0.474 144 I N 1.542 121.838 120.570 -0.457 0.000 2.359 144 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 144 I C 0.686 176.682 176.117 -0.201 0.000 0.987 144 I CA -0.870 60.198 61.300 -0.387 0.000 1.225 144 I CB 1.151 38.859 38.000 -0.487 0.000 1.366 144 I HN 0.529 nan 8.210 nan 0.000 0.466 145 R N 4.257 124.673 120.500 -0.140 0.000 2.473 145 R HA -0.056 4.284 4.340 -0.000 0.000 0.315 145 R C 0.921 177.176 176.300 -0.075 0.000 0.972 145 R CA -0.022 56.027 56.100 -0.085 0.000 1.047 145 R CB 0.618 30.884 30.300 -0.057 0.000 0.932 145 R HN 0.620 nan 8.270 nan 0.000 0.411 146 E N 3.655 123.818 120.200 -0.061 0.000 2.267 146 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 146 E C 1.329 177.909 176.600 -0.034 0.000 0.998 146 E CA 1.629 58.001 56.400 -0.047 0.000 0.830 146 E CB -0.270 29.408 29.700 -0.036 0.000 0.751 146 E HN 0.580 nan 8.360 nan 0.000 0.491 147 K N 0.913 121.296 120.400 -0.029 0.000 2.360 147 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 147 K C 1.109 177.699 176.600 -0.017 0.000 1.046 147 K CA 1.548 57.824 56.287 -0.019 0.000 0.940 147 K CB 0.082 32.573 32.500 -0.014 0.000 0.748 147 K HN 0.161 nan 8.250 nan 0.000 0.465 148 A N 0.802 123.606 122.820 -0.026 0.000 2.515 148 A HA 0.182 4.502 4.320 -0.000 0.000 0.253 148 A C 0.873 178.433 177.584 -0.039 0.000 0.863 148 A CA -0.362 51.661 52.037 -0.023 0.000 1.124 148 A CB -0.021 18.972 19.000 -0.013 0.000 1.214 148 A HN 0.383 nan 8.150 nan 0.000 0.470 149 K N -0.517 119.851 120.400 -0.052 0.000 2.365 149 K HA 0.111 4.431 4.320 -0.000 0.000 0.197 149 K C 1.075 177.649 176.600 -0.043 0.000 1.042 149 K CA 1.071 57.314 56.287 -0.073 0.000 0.987 149 K CB -0.021 32.424 32.500 -0.091 0.000 0.779 149 K HN 0.024 nan 8.250 nan 0.000 0.484 150 K N 2.075 122.459 120.400 -0.027 0.000 2.551 150 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 150 K C -0.225 176.370 176.600 -0.009 0.000 1.033 150 K CA -0.120 56.158 56.287 -0.014 0.000 1.187 150 K CB -0.200 32.294 32.500 -0.011 0.000 0.900 150 K HN 0.313 nan 8.250 nan 0.000 0.499 151 Q N -0.868 118.925 119.800 -0.011 0.000 2.492 151 Q HA 0.031 4.371 4.340 -0.000 0.000 0.238 151 Q C 0.865 176.866 176.000 0.002 0.000 1.045 151 Q CA 0.333 56.134 55.803 -0.004 0.000 0.934 151 Q CB 1.083 29.817 28.738 -0.007 0.000 1.276 151 Q HN 0.228 nan 8.270 nan 0.000 0.521 152 S N 0.540 116.243 115.700 0.005 0.000 2.336 152 S HA -0.136 4.334 4.470 -0.000 0.000 0.216 152 S C 1.765 176.371 174.600 0.011 0.000 1.032 152 S CA 1.261 59.465 58.200 0.007 0.000 0.973 152 S CB -0.143 63.060 63.200 0.006 0.000 0.888 152 S HN 0.699 nan 8.310 nan 0.000 0.455 153 R N 1.531 122.038 120.500 0.012 0.000 2.113 153 R HA -0.135 4.205 4.340 -0.000 0.000 0.244 153 R C 2.051 178.368 176.300 0.028 0.000 1.142 153 R CA 2.177 58.287 56.100 0.017 0.000 0.953 153 R CB -1.755 28.554 30.300 0.014 0.000 0.860 153 R HN 0.441 nan 8.270 nan 0.000 0.438 154 V N 1.085 121.018 119.914 0.033 0.000 2.220 154 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 154 V C 2.492 178.627 176.094 0.069 0.000 1.049 154 V CA 2.105 64.443 62.300 0.064 0.000 1.003 154 V CB -1.112 30.736 31.823 0.042 0.000 0.634 154 V HN 0.570 nan 8.190 nan 0.000 0.444 155 K N 2.411 122.838 120.400 0.045 0.000 2.032 155 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 155 K C 2.327 178.937 176.600 0.015 0.000 1.048 155 K CA 2.063 58.370 56.287 0.034 0.000 0.927 155 K CB -1.097 31.414 32.500 0.019 0.000 0.712 155 K HN 0.531 nan 8.250 nan 0.000 0.441 156 A N 1.966 124.792 122.820 0.010 0.000 1.917 156 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 156 A C 2.548 180.126 177.584 -0.010 0.000 1.182 156 A CA 2.182 54.219 52.037 -0.000 0.000 0.633 156 A CB -0.863 18.139 19.000 0.004 0.000 0.819 156 A HN 0.553 nan 8.150 nan 0.000 0.448 157 A N -0.272 122.546 122.820 -0.003 0.000 1.858 157 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 157 A C 2.059 179.603 177.584 -0.067 0.000 1.190 157 A CA 1.496 53.517 52.037 -0.027 0.000 0.617 157 A CB -0.758 18.240 19.000 -0.003 0.000 0.827 157 A HN 0.475 nan 8.150 nan 0.000 0.443 158 L N -0.089 121.106 121.223 -0.046 0.000 2.357 158 L HA -0.266 4.074 4.340 -0.000 0.000 0.220 158 L C 2.414 179.232 176.870 -0.087 0.000 1.123 158 L CA 1.415 56.207 54.840 -0.081 0.000 0.782 158 L CB -0.558 41.486 42.059 -0.024 0.000 0.910 158 L HN 0.512 nan 8.230 nan 0.000 0.442 159 E N 0.256 120.418 120.200 -0.063 0.000 1.997 159 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 159 E C 2.102 178.654 176.600 -0.079 0.000 0.990 159 E CA 1.327 57.692 56.400 -0.059 0.000 0.845 159 E CB -0.321 29.355 29.700 -0.040 0.000 0.795 159 E HN 0.352 nan 8.360 nan 0.000 0.479 160 L N -0.012 121.165 121.223 -0.076 0.000 2.263 160 L HA -0.082 4.258 4.340 -0.000 0.000 0.216 160 L C 2.152 178.943 176.870 -0.131 0.000 1.111 160 L CA 1.827 56.614 54.840 -0.087 0.000 0.773 160 L CB -1.897 40.120 42.059 -0.070 0.000 0.906 160 L HN 0.030 nan 8.230 nan 0.000 0.439 161 A N 0.121 122.843 122.820 -0.163 0.000 1.930 161 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 161 A C 2.338 179.802 177.584 -0.200 0.000 1.175 161 A CA 1.336 53.234 52.037 -0.232 0.000 0.627 161 A CB -0.438 18.396 19.000 -0.276 0.000 0.815 161 A HN 0.481 nan 8.150 nan 0.000 0.443 162 E N -0.350 119.758 120.200 -0.154 0.000 2.158 162 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 162 E C 2.077 178.610 176.600 -0.111 0.000 0.982 162 E CA 0.754 57.075 56.400 -0.131 0.000 0.823 162 E CB -0.146 29.492 29.700 -0.103 0.000 0.766 162 E HN 0.736 nan 8.360 nan 0.000 0.468 163 Q N 0.106 119.845 119.800 -0.101 0.000 2.046 163 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 163 Q C 0.760 176.705 176.000 -0.092 0.000 0.975 163 Q CA 0.833 56.587 55.803 -0.082 0.000 0.836 163 Q CB 0.178 28.875 28.738 -0.069 0.000 0.896 163 Q HN -0.057 nan 8.270 nan 0.000 0.428 164 R N 1.163 121.592 120.500 -0.119 0.000 2.726 164 R HA 0.029 4.369 4.340 -0.000 0.000 0.272 164 R C -0.075 176.142 176.300 -0.139 0.000 1.097 164 R CA -0.143 55.877 56.100 -0.133 0.000 1.198 164 R CB 0.217 30.406 30.300 -0.184 0.000 1.114 164 R HN 0.059 nan 8.270 nan 0.000 0.550 165 E N 0.930 121.053 120.200 -0.128 0.000 2.492 165 E HA -0.096 4.254 4.350 -0.000 0.000 0.266 165 E C -0.821 175.680 176.600 -0.165 0.000 1.187 165 E CA 0.970 57.299 56.400 -0.118 0.000 1.036 165 E CB 0.441 30.091 29.700 -0.083 0.000 0.994 165 E HN 0.300 nan 8.360 nan 0.000 0.468 166 K N 2.197 122.495 120.400 -0.170 0.000 2.378 166 K HA 0.417 4.737 4.320 -0.000 0.000 0.252 166 K C -2.360 174.056 176.600 -0.307 0.000 0.931 166 K CA -2.144 54.001 56.287 -0.236 0.000 0.794 166 K CB 1.579 33.955 32.500 -0.206 0.000 1.181 166 K HN 0.508 nan 8.250 nan 0.000 0.425 167 P HA 0.064 nan 4.420 nan 0.000 0.277 167 P C 0.018 176.904 177.300 -0.691 0.000 1.240 167 P CA -0.198 62.369 63.100 -0.888 0.000 0.798 167 P CB 1.199 31.976 31.700 -1.538 0.000 0.979 168 T N -3.232 110.982 114.554 -0.566 0.000 3.085 168 T HA 0.154 4.504 4.350 -0.000 0.000 0.264 168 T C 0.373 174.982 174.700 -0.151 0.000 1.019 168 T CA -0.396 61.548 62.100 -0.259 0.000 0.910 168 T CB -0.757 68.065 68.868 -0.078 0.000 1.059 168 T HN 0.603 nan 8.240 nan 0.000 0.542 169 W N 2.455 123.674 121.300 -0.136 0.000 3.102 169 W HA 0.697 5.357 4.660 0.000 0.000 0.401 169 W C -0.832 175.487 176.519 -0.334 0.000 1.070 169 W CA -1.433 55.779 57.345 -0.222 0.000 1.921 169 W CB -0.450 28.866 29.460 -0.240 0.000 1.118 169 W HN 0.208 nan 8.180 nan 0.000 0.647 170 L N -2.060 118.942 121.223 -0.368 0.000 2.724 170 L HA 0.568 4.908 4.340 -0.000 0.000 0.258 170 L C -1.022 175.716 176.870 -0.221 0.000 0.967 170 L CA -2.121 52.560 54.840 -0.265 0.000 0.891 170 L CB 1.096 43.013 42.059 -0.238 0.000 1.456 170 L HN -0.064 nan 8.230 nan 0.000 0.416 171 E N 0.690 120.819 120.200 -0.117 0.000 2.171 171 E HA 0.749 5.099 4.350 -0.000 0.000 0.271 171 E C -1.380 175.178 176.600 -0.070 0.000 0.916 171 E CA -1.038 55.303 56.400 -0.097 0.000 0.774 171 E CB 3.066 32.733 29.700 -0.055 0.000 1.128 171 E HN 0.566 nan 8.360 nan 0.000 0.403 172 V N 3.016 122.872 119.914 -0.097 0.000 2.588 172 V HA 0.249 4.368 4.120 -0.000 0.000 0.304 172 V C -1.337 174.728 176.094 -0.049 0.000 1.042 172 V CA -0.612 61.641 62.300 -0.080 0.000 0.877 172 V CB 1.932 33.636 31.823 -0.199 0.000 0.996 172 V HN 0.734 nan 8.190 nan 0.000 0.425 173 D N 5.641 126.050 120.400 0.015 0.000 2.499 173 D HA 0.371 5.011 4.640 -0.000 0.000 0.225 173 D C 1.022 177.353 176.300 0.051 0.000 1.124 173 D CA 0.325 54.337 54.000 0.021 0.000 0.938 173 D CB 1.671 42.491 40.800 0.033 0.000 1.014 173 D HN 0.766 nan 8.370 nan 0.000 0.517 174 A N 3.201 126.029 122.820 0.012 0.000 2.042 174 A HA -0.150 4.170 4.320 -0.000 0.000 0.222 174 A C 1.920 179.536 177.584 0.053 0.000 1.167 174 A CA 1.947 54.003 52.037 0.032 0.000 0.649 174 A CB -0.548 18.439 19.000 -0.021 0.000 0.809 174 A HN 0.594 nan 8.150 nan 0.000 0.457 175 G N 0.490 109.309 108.800 0.032 0.000 2.736 175 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 175 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 175 G C 0.959 175.879 174.900 0.034 0.000 1.327 175 G CA 0.981 46.096 45.100 0.025 0.000 0.818 175 G HN 0.639 nan 8.290 nan 0.000 0.611 176 K N 1.304 121.724 120.400 0.033 0.000 3.173 176 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 176 K C 0.309 176.929 176.600 0.033 0.000 1.235 176 K CA -0.357 55.944 56.287 0.023 0.000 1.250 176 K CB -0.121 32.387 32.500 0.013 0.000 1.382 176 K HN 0.156 nan 8.250 nan 0.000 0.421 177 M N 0.031 119.676 119.600 0.076 0.000 2.140 177 M HA -0.233 4.247 4.480 -0.000 0.000 0.191 177 M C -0.824 175.551 176.300 0.126 0.000 0.454 177 M CA 1.197 56.565 55.300 0.113 0.000 0.403 177 M CB -2.139 30.376 32.600 -0.142 0.000 1.031 177 M HN 0.382 nan 8.290 nan 0.000 0.937 178 E N 0.375 120.704 120.200 0.215 0.000 2.239 178 E HA 0.879 5.228 4.350 -0.000 0.000 0.261 178 E C 0.759 177.531 176.600 0.286 0.000 1.016 178 E CA -0.052 56.459 56.400 0.185 0.000 0.882 178 E CB 2.028 31.785 29.700 0.094 0.000 1.190 178 E HN 0.531 nan 8.360 nan 0.000 0.415 179 G N 0.302 109.223 108.800 0.201 0.000 2.378 179 G HA2 0.276 4.236 3.960 -0.000 0.000 0.306 179 G HA3 0.276 4.236 3.960 -0.000 0.000 0.306 179 G C -1.158 173.831 174.900 0.147 0.000 1.413 179 G CA -0.559 44.643 45.100 0.171 0.000 1.123 179 G HN 0.249 nan 8.290 nan 0.000 0.587 180 T N 2.199 116.817 114.554 0.107 0.000 2.772 180 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 180 T C -0.388 174.409 174.700 0.161 0.000 0.994 180 T CA -0.351 61.826 62.100 0.128 0.000 0.951 180 T CB 1.180 70.096 68.868 0.079 0.000 0.933 180 T HN 0.424 nan 8.240 nan 0.000 0.447 181 F N 4.542 124.547 119.950 0.092 0.000 2.662 181 F HA 0.200 4.727 4.527 -0.000 0.000 0.343 181 F C 1.592 177.469 175.800 0.128 0.000 1.302 181 F CA -0.274 57.807 58.000 0.135 0.000 1.142 181 F CB -0.186 38.903 39.000 0.148 0.000 1.524 181 F HN 0.570 nan 8.300 nan 0.000 0.668 182 K N 2.222 122.570 120.400 -0.086 0.000 2.049 182 K HA -0.242 4.078 4.320 -0.000 0.000 0.219 182 K C 0.185 176.748 176.600 -0.062 0.000 1.056 182 K CA 2.170 58.420 56.287 -0.061 0.000 0.946 182 K CB 0.100 32.551 32.500 -0.082 0.000 0.723 182 K HN 0.626 nan 8.250 nan 0.000 0.453 183 R N -1.879 118.468 120.500 -0.255 0.000 2.829 183 R HA 0.247 4.587 4.340 -0.000 0.000 0.284 183 R C -1.550 174.603 176.300 -0.246 0.000 1.006 183 R CA -1.027 55.003 56.100 -0.117 0.000 0.844 183 R CB 0.085 30.386 30.300 0.001 0.000 1.309 183 R HN -0.282 nan 8.270 nan 0.000 0.494 184 K N 2.021 122.442 120.400 0.034 0.000 2.524 184 K HA 0.116 4.436 4.320 -0.000 0.000 0.279 184 K C -1.943 174.553 176.600 -0.173 0.000 0.993 184 K CA -0.893 55.404 56.287 0.017 0.000 1.030 184 K CB 0.027 32.562 32.500 0.057 0.000 0.891 184 K HN 0.543 nan 8.250 nan 0.000 0.488 185 P HA 0.065 nan 4.420 nan 0.000 0.276 185 P C -0.092 177.047 177.300 -0.270 0.000 1.264 185 P CA -0.124 62.604 63.100 -0.621 0.000 0.769 185 P CB 0.739 31.491 31.700 -1.580 0.000 0.840 186 E N 3.002 123.147 120.200 -0.090 0.000 2.383 186 E HA 0.003 4.353 4.350 -0.000 0.000 0.264 186 E C 1.315 177.895 176.600 -0.035 0.000 1.050 186 E CA -0.171 56.205 56.400 -0.040 0.000 0.896 186 E CB 0.863 30.569 29.700 0.010 0.000 0.982 186 E HN 0.313 nan 8.360 nan 0.000 0.424 187 R N 1.889 122.373 120.500 -0.028 0.000 2.117 187 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 187 R C 1.986 178.296 176.300 0.017 0.000 1.143 187 R CA 2.112 58.205 56.100 -0.012 0.000 0.968 187 R CB -0.310 29.985 30.300 -0.008 0.000 0.863 187 R HN 0.385 nan 8.270 nan 0.000 0.444 188 S N 0.139 115.852 115.700 0.022 0.000 2.387 188 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 188 S C 1.104 175.741 174.600 0.061 0.000 1.035 188 S CA 1.870 60.092 58.200 0.035 0.000 1.014 188 S CB -0.321 62.899 63.200 0.032 0.000 0.836 188 S HN 0.795 nan 8.310 nan 0.000 0.466 189 D N -0.551 119.902 120.400 0.088 0.000 2.423 189 D HA 0.136 4.776 4.640 -0.000 0.000 0.212 189 D C 1.539 177.960 176.300 0.201 0.000 1.060 189 D CA -0.048 54.044 54.000 0.153 0.000 0.872 189 D CB -0.398 40.532 40.800 0.216 0.000 1.012 189 D HN 0.292 nan 8.370 nan 0.000 0.503 190 L N 1.023 122.309 121.223 0.104 0.000 2.418 190 L HA 0.145 4.485 4.340 -0.000 0.000 0.218 190 L C 0.294 177.214 176.870 0.084 0.000 1.125 190 L CA 0.085 54.957 54.840 0.052 0.000 0.835 190 L CB -0.194 41.788 42.059 -0.130 0.000 0.953 190 L HN 0.068 nan 8.230 nan 0.000 0.454 191 S N 0.136 115.879 115.700 0.071 0.000 2.555 191 S HA 0.327 4.797 4.470 -0.000 0.000 0.264 191 S C 0.143 174.795 174.600 0.088 0.000 1.378 191 S CA -0.029 58.211 58.200 0.066 0.000 0.996 191 S CB 0.923 64.154 63.200 0.052 0.000 0.869 191 S HN 0.457 nan 8.310 nan 0.000 0.546 192 A N 0.468 123.332 122.820 0.074 0.000 3.269 192 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 192 A C -1.038 176.578 177.584 0.053 0.000 1.061 192 A CA -0.335 51.748 52.037 0.077 0.000 0.577 192 A CB -0.586 18.473 19.000 0.098 0.000 1.557 192 A HN 0.653 nan 8.150 nan 0.000 0.712 193 D N 0.458 120.884 120.400 0.043 0.000 2.319 193 D HA 0.226 4.866 4.640 -0.000 0.000 0.230 193 D C 0.263 176.578 176.300 0.025 0.000 1.094 193 D CA 0.255 54.270 54.000 0.026 0.000 0.856 193 D CB 0.168 40.974 40.800 0.010 0.000 0.915 193 D HN 0.442 nan 8.370 nan 0.000 0.517 194 I N 1.453 122.047 120.570 0.039 0.000 2.312 194 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 194 I C -0.928 175.227 176.117 0.064 0.000 1.031 194 I CA -0.752 60.574 61.300 0.043 0.000 1.293 194 I CB 0.423 38.458 38.000 0.059 0.000 1.403 194 I HN -0.129 nan 8.210 nan 0.000 0.484 195 N N 7.361 126.108 118.700 0.079 0.000 3.105 195 N HA 0.060 4.800 4.740 -0.000 0.000 0.256 195 N C 0.946 176.570 175.510 0.190 0.000 1.174 195 N CA -0.650 52.507 53.050 0.178 0.000 1.030 195 N CB 0.615 39.246 38.487 0.240 0.000 1.305 195 N HN 0.576 nan 8.380 nan 0.000 0.509 196 E N 1.965 122.257 120.200 0.154 0.000 2.086 196 E HA -0.393 3.957 4.350 -0.000 0.000 0.200 196 E C 1.358 178.028 176.600 0.116 0.000 1.012 196 E CA 1.763 58.231 56.400 0.114 0.000 0.812 196 E CB -0.802 28.957 29.700 0.100 0.000 0.743 196 E HN 0.778 nan 8.360 nan 0.000 0.453 197 H N 2.003 121.087 119.070 0.023 0.000 2.437 197 H HA -0.135 4.421 4.556 -0.000 0.000 0.296 197 H C 2.280 177.615 175.328 0.012 0.000 1.121 197 H CA 1.680 57.745 56.048 0.028 0.000 1.255 197 H CB -0.979 28.796 29.762 0.021 0.000 1.366 197 H HN 0.240 nan 8.280 nan 0.000 0.512 198 L N 0.475 121.278 121.223 -0.700 0.000 2.046 198 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 198 L C 3.030 179.729 176.870 -0.284 0.000 1.077 198 L CA 1.707 56.214 54.840 -0.555 0.000 0.747 198 L CB -0.460 41.338 42.059 -0.435 0.000 0.896 198 L HN 0.354 nan 8.230 nan 0.000 0.432 199 I N -0.975 119.471 120.570 -0.206 0.000 2.353 199 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 199 I C 2.317 178.297 176.117 -0.229 0.000 1.119 199 I CA 1.369 62.526 61.300 -0.238 0.000 1.417 199 I CB -0.467 37.450 38.000 -0.138 0.000 1.078 199 I HN 0.037 nan 8.210 nan 0.000 0.421 200 V N -0.783 119.116 119.914 -0.025 0.000 3.026 200 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 200 V C 1.945 178.088 176.094 0.082 0.000 1.121 200 V CA 1.901 64.300 62.300 0.164 0.000 1.142 200 V CB -1.137 30.853 31.823 0.278 0.000 0.730 200 V HN 0.630 nan 8.190 nan 0.000 0.503 201 E N 0.303 120.480 120.200 -0.039 0.000 2.099 201 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 201 E C 1.976 178.539 176.600 -0.062 0.000 0.962 201 E CA 0.901 57.287 56.400 -0.023 0.000 0.826 201 E CB -0.266 29.404 29.700 -0.050 0.000 0.788 201 E HN 0.499 nan 8.360 nan 0.000 0.461 202 L N 0.800 121.930 121.223 -0.155 0.000 2.211 202 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 202 L C 1.129 177.947 176.870 -0.086 0.000 1.092 202 L CA 1.751 56.502 54.840 -0.149 0.000 0.767 202 L CB -0.541 41.338 42.059 -0.299 0.000 0.894 202 L HN 0.203 nan 8.230 nan 0.000 0.437 203 Y N -1.193 118.979 120.300 -0.213 0.000 2.740 203 Y HA 0.115 4.665 4.550 -0.000 0.000 0.356 203 Y C 1.424 177.222 175.900 -0.169 0.000 1.101 203 Y CA -0.158 57.745 58.100 -0.329 0.000 1.477 203 Y CB 0.066 37.952 38.460 -0.956 0.000 1.296 203 Y HN 0.212 nan 8.280 nan 0.000 0.507 204 S N -1.567 114.180 115.700 0.080 0.000 2.615 204 S HA 0.032 4.502 4.470 -0.000 0.000 0.277 204 S C 0.626 175.260 174.600 0.056 0.000 1.068 204 S CA -0.518 57.731 58.200 0.081 0.000 1.315 204 S CB 0.574 63.828 63.200 0.090 0.000 1.193 204 S HN 0.291 nan 8.310 nan 0.000 0.656 205 K N 0.000 120.431 120.400 0.051 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.306 56.287 0.032 0.000 0.838 205 K CB 0.000 32.525 32.500 0.042 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543