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 1ltk_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHHLGNKLSI SDLKDIKNKK VLVRVDFNVP IENGIIKDTN RITATLPTIN DATA SEQUENCE HLKKEGASKI ILISHCGRPD GLRNEKYTLK PVAETLKGLL GEEVLFLNDC DATA SEQUENCE VGKEVEDKIN AAKENSVILL ENLRFHIEEE GKGVDANGNK VKANKEDVEK DATA SEQUENCE FQNDLTKLAD VFINDAFGTA HRAHSSXVGV KLNVKASGFL XKKELEYFSK DATA SEQUENCE ALENPQRPLL AILGGAKVSD KIQLIKNLLD KVDRXIIGGG XAYTFKKVLN DATA SEQUENCE NXKIGTSLFD EAGSKIVGEI XEKAKAKNVQ IFLPVDFKIA DNFDNNANTK DATA SEQUENCE FVTDEEGIPD NWXGLDAGPK SIENYKDVIL TSKTVIWNGP QGVFEXPNFA DATA SEQUENCE KGSIECLNLV VEVTKKGAIT IVGGGDTASL VEQQNKKNEI SHVSTGGGAS DATA SEQUENCE LELLEGKELP GVLALSN 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.103 175.328 -0.376 0.000 0.993 -1 H CA 0.000 55.874 56.048 -0.289 0.000 1.023 -1 H CB 0.000 29.694 29.762 -0.113 0.000 1.292 0 H N -0.194 118.754 119.070 -0.204 0.000 2.992 0 H HA -0.239 4.315 4.556 -0.003 0.000 0.266 0 H C 1.592 176.870 175.328 -0.084 0.000 1.200 0 H CA 2.488 58.469 56.048 -0.111 0.000 1.135 0 H CB -3.191 26.520 29.762 -0.086 0.000 1.282 0 H HN 1.177 nan 8.280 nan 0.000 0.351 1 H N -1.013 118.068 119.070 0.019 0.000 2.319 1 H HA 0.007 4.562 4.556 -0.003 0.000 0.297 1 H C 1.706 177.049 175.328 0.026 0.000 1.097 1 H CA 1.354 57.414 56.048 0.019 0.000 1.285 1 H CB -0.253 29.519 29.762 0.017 0.000 1.368 1 H HN 0.614 nan 8.280 nan 0.000 0.495 2 L N 0.811 122.129 121.223 0.158 0.000 2.559 2 L HA 0.086 4.425 4.340 -0.003 0.000 0.282 2 L C 1.266 178.185 176.870 0.081 0.000 1.232 2 L CA 1.618 56.528 54.840 0.116 0.000 0.885 2 L CB -0.390 41.737 42.059 0.114 0.000 1.131 2 L HN 0.661 nan 8.230 nan 0.000 0.498 3 G N 3.816 112.658 108.800 0.071 0.000 2.894 3 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.247 3 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.247 3 G C 0.336 175.254 174.900 0.030 0.000 1.442 3 G CA 0.255 45.376 45.100 0.035 0.000 0.897 3 G HN 1.477 nan 8.290 nan 0.000 0.550 4 N N -2.357 116.349 118.700 0.010 0.000 2.800 4 N HA -0.187 4.551 4.740 -0.003 0.000 0.250 4 N C 0.831 176.351 175.510 0.017 0.000 1.078 4 N CA 2.530 55.586 53.050 0.009 0.000 0.804 4 N CB -0.379 38.114 38.487 0.011 0.000 1.135 4 N HN 0.743 nan 8.380 nan 0.000 0.565 5 K N -0.058 120.353 120.400 0.018 0.000 2.760 5 K HA 0.457 4.775 4.320 -0.003 0.000 0.285 5 K C 0.087 176.687 176.600 0.001 0.000 1.016 5 K CA -0.571 55.727 56.287 0.018 0.000 1.087 5 K CB 0.114 32.630 32.500 0.028 0.000 1.427 5 K HN 0.190 nan 8.250 nan 0.000 0.524 6 L N 1.039 122.259 121.223 -0.006 0.000 2.334 6 L HA 0.353 4.691 4.340 -0.003 0.000 0.276 6 L C -0.299 176.537 176.870 -0.057 0.000 1.014 6 L CA -0.168 54.657 54.840 -0.024 0.000 0.815 6 L CB 1.710 43.760 42.059 -0.016 0.000 1.268 6 L HN 0.824 nan 8.230 nan 0.000 0.428 7 S N 3.218 118.869 115.700 -0.082 0.000 2.667 7 S HA 0.500 4.968 4.470 -0.003 0.000 0.292 7 S C 1.181 175.653 174.600 -0.214 0.000 1.126 7 S CA -0.893 57.215 58.200 -0.153 0.000 0.881 7 S CB 1.581 64.698 63.200 -0.138 0.000 1.132 7 S HN 0.588 nan 8.310 nan 0.000 0.492 8 I N 1.323 121.660 120.570 -0.388 0.000 2.068 8 I HA -0.149 4.020 4.170 -0.003 0.000 0.238 8 I C 1.838 177.746 176.117 -0.349 0.000 1.046 8 I CA 1.460 62.467 61.300 -0.488 0.000 1.306 8 I CB -0.822 36.576 38.000 -1.004 0.000 1.023 8 I HN 0.784 nan 8.210 nan 0.000 0.399 9 S N 1.687 117.188 115.700 -0.331 0.000 2.784 9 S HA -0.128 4.341 4.470 -0.003 0.000 0.322 9 S C 0.051 174.637 174.600 -0.023 0.000 1.234 9 S CA 0.219 58.396 58.200 -0.040 0.000 1.064 9 S CB -0.462 62.802 63.200 0.106 0.000 0.787 9 S HN 0.484 nan 8.310 nan 0.000 0.506 10 D N 1.869 122.289 120.400 0.033 0.000 2.767 10 D HA -0.151 4.487 4.640 -0.003 0.000 0.239 10 D C -0.785 175.520 176.300 0.008 0.000 1.103 10 D CA 0.715 54.732 54.000 0.028 0.000 0.710 10 D CB -1.634 39.177 40.800 0.017 0.000 1.084 10 D HN 0.556 nan 8.370 nan 0.000 0.435 11 L N 0.678 121.912 121.223 0.019 0.000 2.401 11 L HA 0.190 4.528 4.340 -0.003 0.000 0.263 11 L C 0.488 177.383 176.870 0.042 0.000 1.004 11 L CA -0.808 54.038 54.840 0.009 0.000 0.881 11 L CB 0.811 42.857 42.059 -0.022 0.000 1.219 11 L HN -0.067 nan 8.230 nan 0.000 0.441 12 K N 2.097 122.516 120.400 0.032 0.000 2.168 12 K HA 0.195 4.513 4.320 -0.003 0.000 0.258 12 K C -0.504 176.112 176.600 0.027 0.000 1.010 12 K CA -0.206 56.101 56.287 0.033 0.000 0.929 12 K CB 0.615 33.129 32.500 0.024 0.000 0.998 12 K HN 0.458 nan 8.250 nan 0.000 0.479 13 D N 0.626 121.041 120.400 0.025 0.000 2.990 13 D HA -0.127 4.511 4.640 -0.003 0.000 0.245 13 D C 0.051 176.364 176.300 0.022 0.000 1.120 13 D CA 0.952 54.964 54.000 0.019 0.000 0.838 13 D CB -1.590 39.219 40.800 0.015 0.000 1.000 13 D HN 0.601 nan 8.370 nan 0.000 0.420 14 I N -1.709 118.877 120.570 0.027 0.000 4.323 14 I HA 0.098 4.266 4.170 -0.003 0.000 0.328 14 I C 1.186 177.316 176.117 0.021 0.000 1.310 14 I CA -0.291 61.027 61.300 0.030 0.000 1.186 14 I CB -0.005 38.026 38.000 0.052 0.000 1.130 14 I HN 0.024 nan 8.210 nan 0.000 0.411 15 K N 2.548 122.957 120.400 0.015 0.000 2.436 15 K HA 0.001 4.319 4.320 -0.003 0.000 0.275 15 K C 0.302 176.908 176.600 0.009 0.000 0.999 15 K CA 0.561 56.854 56.287 0.009 0.000 0.980 15 K CB -0.108 32.395 32.500 0.005 0.000 0.919 15 K HN 0.368 nan 8.250 nan 0.000 0.484 16 N N 1.176 119.881 118.700 0.009 0.000 2.713 16 N HA -0.236 4.502 4.740 -0.003 0.000 0.251 16 N C -1.088 174.428 175.510 0.009 0.000 1.117 16 N CA 0.903 53.958 53.050 0.008 0.000 0.770 16 N CB -0.512 37.979 38.487 0.006 0.000 1.137 16 N HN 0.560 nan 8.380 nan 0.000 0.566 17 K N 0.816 121.223 120.400 0.012 0.000 2.139 17 K HA 0.421 4.739 4.320 -0.003 0.000 0.243 17 K C -0.228 176.381 176.600 0.014 0.000 0.983 17 K CA -0.554 55.740 56.287 0.012 0.000 0.890 17 K CB 1.145 33.654 32.500 0.014 0.000 1.090 17 K HN -0.033 nan 8.250 nan 0.000 0.445 18 K N 1.561 121.969 120.400 0.013 0.000 2.281 18 K HA 0.285 4.603 4.320 -0.003 0.000 0.272 18 K C -0.952 175.660 176.600 0.019 0.000 1.048 18 K CA -0.499 55.797 56.287 0.014 0.000 0.898 18 K CB 1.391 33.897 32.500 0.010 0.000 1.128 18 K HN 0.179 nan 8.250 nan 0.000 0.460 19 V N 4.627 124.552 119.914 0.018 0.000 2.483 19 V HA 0.316 4.434 4.120 -0.003 0.000 0.295 19 V C -0.205 175.901 176.094 0.020 0.000 1.035 19 V CA -0.931 61.379 62.300 0.017 0.000 0.896 19 V CB 1.622 33.445 31.823 -0.000 0.000 0.986 19 V HN 0.660 nan 8.190 nan 0.000 0.447 20 L N 5.570 126.824 121.223 0.051 0.000 2.287 20 L HA 0.615 4.953 4.340 -0.003 0.000 0.287 20 L C -1.039 175.840 176.870 0.015 0.000 1.022 20 L CA -0.401 54.492 54.840 0.087 0.000 0.814 20 L CB 1.707 43.892 42.059 0.209 0.000 1.217 20 L HN 0.447 nan 8.230 nan 0.000 0.420 21 V N 4.677 124.564 119.914 -0.046 0.000 2.448 21 V HA 0.425 4.544 4.120 -0.003 0.000 0.295 21 V C -0.135 175.886 176.094 -0.122 0.000 1.025 21 V CA -0.820 61.381 62.300 -0.164 0.000 0.859 21 V CB 1.741 33.476 31.823 -0.146 0.000 0.988 21 V HN 0.664 nan 8.190 nan 0.000 0.431 22 R N 4.620 125.023 120.500 -0.163 0.000 2.215 22 R HA 0.641 4.980 4.340 -0.003 0.000 0.337 22 R C -0.750 175.469 176.300 -0.135 0.000 1.010 22 R CA -0.264 55.807 56.100 -0.049 0.000 0.871 22 R CB 0.895 31.284 30.300 0.149 0.000 1.134 22 R HN 0.700 nan 8.270 nan 0.000 0.477 23 V N 0.112 119.896 119.914 -0.217 0.000 3.103 23 V HA 0.591 4.709 4.120 -0.003 0.000 0.318 23 V C -0.591 175.341 176.094 -0.269 0.000 1.114 23 V CA -1.110 61.012 62.300 -0.297 0.000 1.020 23 V CB 2.063 33.539 31.823 -0.579 0.000 1.085 23 V HN 0.698 nan 8.190 nan 0.000 0.446 24 D N 0.673 120.972 120.400 -0.168 0.000 2.479 24 D HA 0.338 4.976 4.640 -0.003 0.000 0.218 24 D C -0.201 176.154 176.300 0.091 0.000 1.131 24 D CA -0.165 53.795 54.000 -0.068 0.000 0.916 24 D CB -0.109 40.704 40.800 0.021 0.000 1.022 24 D HN 0.546 nan 8.370 nan 0.000 0.515 25 F N 2.131 122.019 119.950 -0.102 0.000 2.750 25 F HA 0.163 4.689 4.527 -0.002 0.000 0.297 25 F C 0.967 176.719 175.800 -0.080 0.000 1.138 25 F CA -0.844 57.120 58.000 -0.060 0.000 1.346 25 F CB 0.250 39.236 39.000 -0.023 0.000 0.965 25 F HN 0.222 nan 8.300 nan 0.000 0.514 26 N N 2.066 120.788 118.700 0.037 0.000 2.549 26 N HA 0.082 4.820 4.740 -0.003 0.000 0.267 26 N C -0.819 174.728 175.510 0.061 0.000 1.182 26 N CA 0.237 53.293 53.050 0.011 0.000 1.019 26 N CB 0.441 38.886 38.487 -0.070 0.000 1.380 26 N HN 0.057 nan 8.380 nan 0.000 0.505 27 V N 4.082 124.035 119.914 0.064 0.000 2.732 27 V HA 0.661 4.779 4.120 -0.003 0.000 0.310 27 V C -2.122 174.000 176.094 0.047 0.000 1.053 27 V CA -2.090 60.232 62.300 0.038 0.000 0.957 27 V CB 1.636 33.450 31.823 -0.016 0.000 1.018 27 V HN 0.561 nan 8.190 nan 0.000 0.452 28 P HA 0.343 nan 4.420 nan 0.000 0.276 28 P C -0.851 176.457 177.300 0.014 0.000 1.253 28 P CA 0.204 63.326 63.100 0.036 0.000 0.766 28 P CB 1.027 32.744 31.700 0.028 0.000 0.845 29 I N 1.484 122.062 120.570 0.013 0.000 2.769 29 I HA 0.346 4.514 4.170 -0.003 0.000 0.298 29 I C -0.910 175.195 176.117 -0.020 0.000 1.128 29 I CA -0.861 60.433 61.300 -0.010 0.000 1.031 29 I CB 2.707 40.698 38.000 -0.016 0.000 1.235 29 I HN 0.217 nan 8.210 nan 0.000 0.423 30 E N 6.143 126.328 120.200 -0.025 0.000 2.220 30 E HA 0.321 4.669 4.350 -0.003 0.000 0.256 30 E C -1.139 175.442 176.600 -0.032 0.000 0.881 30 E CA -0.535 55.848 56.400 -0.028 0.000 0.766 30 E CB 0.954 30.642 29.700 -0.020 0.000 1.187 30 E HN 0.620 nan 8.360 nan 0.000 0.419 31 N N 2.362 121.040 118.700 -0.037 0.000 2.671 31 N HA -0.211 4.528 4.740 -0.003 0.000 0.261 31 N C 0.654 176.142 175.510 -0.037 0.000 1.053 31 N CA 1.050 54.079 53.050 -0.035 0.000 0.732 31 N CB -1.017 37.453 38.487 -0.029 0.000 0.887 31 N HN 1.050 nan 8.380 nan 0.000 0.546 32 G N -0.560 108.215 108.800 -0.042 0.000 2.200 32 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.267 32 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.267 32 G C 0.147 175.016 174.900 -0.051 0.000 0.993 32 G CA 0.614 45.685 45.100 -0.048 0.000 0.701 32 G HN 0.548 nan 8.290 nan 0.000 0.524 33 I N 1.460 122.003 120.570 -0.044 0.000 2.388 33 I HA 0.348 4.516 4.170 -0.003 0.000 0.281 33 I C 0.996 177.087 176.117 -0.043 0.000 1.046 33 I CA -1.685 59.590 61.300 -0.043 0.000 1.187 33 I CB 0.658 38.638 38.000 -0.034 0.000 1.351 33 I HN 0.034 nan 8.210 nan 0.000 0.472 34 I N 6.963 127.501 120.570 -0.054 0.000 2.742 34 I HA -0.091 4.077 4.170 -0.003 0.000 0.287 34 I C 0.966 177.058 176.117 -0.042 0.000 1.186 34 I CA 0.468 61.735 61.300 -0.055 0.000 1.417 34 I CB 0.265 38.216 38.000 -0.082 0.000 1.377 34 I HN 0.494 nan 8.210 nan 0.000 0.556 35 K N 4.945 125.327 120.400 -0.029 0.000 2.981 35 K HA 0.335 4.653 4.320 -0.003 0.000 0.213 35 K C -0.633 175.957 176.600 -0.017 0.000 1.154 35 K CA -0.338 55.936 56.287 -0.022 0.000 1.111 35 K CB 0.416 32.907 32.500 -0.015 0.000 0.975 35 K HN 0.435 nan 8.250 nan 0.000 0.462 36 D N 1.324 121.710 120.400 -0.024 0.000 2.540 36 D HA -0.064 4.575 4.640 -0.003 0.000 0.194 36 D C -0.091 176.192 176.300 -0.027 0.000 1.291 36 D CA 0.001 53.991 54.000 -0.018 0.000 1.158 36 D CB 0.563 41.360 40.800 -0.005 0.000 1.474 36 D HN 0.229 nan 8.370 nan 0.000 0.578 37 T N -0.318 114.216 114.554 -0.034 0.000 3.272 37 T HA 0.089 4.437 4.350 -0.003 0.000 0.250 37 T C 1.356 176.042 174.700 -0.024 0.000 1.082 37 T CA -0.020 62.051 62.100 -0.048 0.000 0.968 37 T CB -0.176 68.657 68.868 -0.058 0.000 1.015 37 T HN 0.093 nan 8.240 nan 0.000 0.563 38 N N 2.050 120.746 118.700 -0.005 0.000 2.069 38 N HA -0.032 4.706 4.740 -0.003 0.000 0.191 38 N C 2.024 177.558 175.510 0.040 0.000 1.031 38 N CA 1.135 54.192 53.050 0.013 0.000 0.852 38 N CB -0.233 38.261 38.487 0.011 0.000 1.018 38 N HN 0.377 nan 8.380 nan 0.000 0.423 39 R N 0.103 120.634 120.500 0.051 0.000 2.127 39 R HA -0.017 4.321 4.340 -0.003 0.000 0.238 39 R C 1.820 178.234 176.300 0.189 0.000 1.134 39 R CA 0.929 57.098 56.100 0.116 0.000 0.975 39 R CB -0.244 30.135 30.300 0.131 0.000 0.865 39 R HN 0.322 nan 8.270 nan 0.000 0.447 40 I N -0.420 120.192 120.570 0.071 0.000 2.206 40 I HA -0.226 3.942 4.170 -0.003 0.000 0.239 40 I C 2.561 178.747 176.117 0.116 0.000 1.078 40 I CA 1.519 62.848 61.300 0.047 0.000 1.367 40 I CB -0.702 37.160 38.000 -0.231 0.000 1.078 40 I HN 0.294 nan 8.210 nan 0.000 0.413 41 T N 0.098 114.683 114.554 0.051 0.000 2.699 41 T HA -0.241 4.107 4.350 -0.003 0.000 0.268 41 T C 2.022 176.772 174.700 0.082 0.000 1.036 41 T CA 1.282 63.415 62.100 0.055 0.000 1.147 41 T CB -0.715 68.168 68.868 0.025 0.000 0.862 41 T HN 0.344 nan 8.240 nan 0.000 0.446 42 A N 2.091 124.965 122.820 0.091 0.000 1.986 42 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 42 A C 2.657 180.314 177.584 0.122 0.000 1.171 42 A CA 2.467 54.560 52.037 0.095 0.000 0.640 42 A CB -1.486 17.569 19.000 0.092 0.000 0.811 42 A HN 0.829 nan 8.150 nan 0.000 0.451 43 T N -2.263 112.385 114.554 0.156 0.000 3.100 43 T HA 0.233 4.581 4.350 -0.003 0.000 0.253 43 T C 1.613 176.404 174.700 0.152 0.000 1.118 43 T CA 0.575 62.764 62.100 0.147 0.000 1.058 43 T CB -0.315 68.644 68.868 0.150 0.000 0.953 43 T HN 0.307 nan 8.240 nan 0.000 0.515 44 L N 0.998 122.305 121.223 0.139 0.000 2.012 44 L HA -0.031 4.308 4.340 -0.003 0.000 0.210 44 L C -0.353 176.596 176.870 0.131 0.000 1.073 44 L CA 1.624 56.535 54.840 0.119 0.000 0.748 44 L CB -1.421 40.688 42.059 0.084 0.000 0.891 44 L HN 0.212 nan 8.230 nan 0.000 0.431 45 P HA -0.160 nan 4.420 nan 0.000 0.216 45 P C 1.596 179.105 177.300 0.349 0.000 1.153 45 P CA 1.599 64.777 63.100 0.130 0.000 0.858 45 P CB -0.011 31.709 31.700 0.032 0.000 0.789 46 T N -0.640 114.166 114.554 0.420 0.000 2.701 46 T HA -0.087 4.261 4.350 -0.003 0.000 0.263 46 T C 1.753 176.584 174.700 0.219 0.000 1.040 46 T CA 1.132 63.432 62.100 0.334 0.000 1.147 46 T CB -0.946 67.977 68.868 0.091 0.000 0.865 46 T HN 0.053 nan 8.240 nan 0.000 0.426 47 I N 1.604 122.268 120.570 0.157 0.000 2.208 47 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 47 I C 2.520 178.720 176.117 0.137 0.000 1.097 47 I CA 0.980 62.354 61.300 0.123 0.000 1.363 47 I CB -0.475 37.592 38.000 0.112 0.000 1.051 47 I HN 0.185 nan 8.210 nan 0.000 0.413 48 N N 0.068 118.860 118.700 0.155 0.000 2.106 48 N HA -0.224 4.514 4.740 -0.003 0.000 0.188 48 N C 1.902 177.503 175.510 0.152 0.000 1.029 48 N CA 1.263 54.389 53.050 0.126 0.000 0.848 48 N CB -0.606 37.942 38.487 0.102 0.000 1.007 48 N HN 0.438 nan 8.380 nan 0.000 0.423 49 H N 1.355 120.513 119.070 0.146 0.000 2.289 49 H HA -0.071 4.484 4.556 -0.003 0.000 0.296 49 H C 2.182 177.572 175.328 0.102 0.000 1.091 49 H CA 1.405 57.552 56.048 0.165 0.000 1.274 49 H CB -0.373 29.606 29.762 0.362 0.000 1.364 49 H HN 0.127 nan 8.280 nan 0.000 0.490 50 L N 0.397 121.800 121.223 0.301 0.000 2.042 50 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 50 L C 2.906 179.813 176.870 0.062 0.000 1.076 50 L CA 1.758 56.702 54.840 0.172 0.000 0.749 50 L CB -0.387 41.743 42.059 0.117 0.000 0.893 50 L HN 0.188 nan 8.230 nan 0.000 0.432 51 K N 1.456 121.891 120.400 0.059 0.000 2.032 51 K HA -0.200 4.118 4.320 -0.003 0.000 0.209 51 K C 1.503 178.103 176.600 0.000 0.000 1.048 51 K CA 1.610 57.917 56.287 0.033 0.000 0.927 51 K CB -0.069 32.458 32.500 0.044 0.000 0.712 51 K HN 0.322 nan 8.250 nan 0.000 0.441 52 K N -0.319 120.065 120.400 -0.028 0.000 2.627 52 K HA 0.118 4.436 4.320 -0.003 0.000 0.212 52 K C 0.254 176.798 176.600 -0.093 0.000 1.041 52 K CA 0.326 56.580 56.287 -0.055 0.000 1.205 52 K CB 0.684 33.146 32.500 -0.062 0.000 0.936 52 K HN 0.012 nan 8.250 nan 0.000 0.489 53 E N -0.052 120.103 120.200 -0.076 0.000 2.606 53 E HA 0.132 4.481 4.350 -0.003 0.000 0.224 53 E C 0.776 177.359 176.600 -0.027 0.000 0.930 53 E CA 0.502 56.855 56.400 -0.079 0.000 1.125 53 E CB 1.488 31.127 29.700 -0.102 0.000 1.123 53 E HN 0.496 nan 8.360 nan 0.000 0.522 54 G N 1.894 110.686 108.800 -0.013 0.000 1.929 54 G HA2 -0.105 3.854 3.960 -0.003 0.000 0.219 54 G HA3 -0.105 3.854 3.960 -0.003 0.000 0.219 54 G C -0.282 174.623 174.900 0.008 0.000 2.200 54 G CA 0.040 45.140 45.100 -0.001 0.000 1.552 54 G HN 0.769 nan 8.290 nan 0.000 0.498 55 A N -0.331 122.497 122.820 0.014 0.000 1.411 55 A HA 0.159 4.477 4.320 -0.003 0.000 0.183 55 A C 1.512 179.106 177.584 0.016 0.000 1.192 55 A CA 1.819 53.867 52.037 0.018 0.000 0.677 55 A CB -1.080 17.935 19.000 0.025 0.000 1.075 55 A HN 1.933 nan 8.150 nan 0.000 0.161 56 S N 1.927 117.635 115.700 0.014 0.000 2.402 56 S HA -0.026 4.443 4.470 -0.003 0.000 0.229 56 S C 0.933 175.543 174.600 0.015 0.000 1.021 56 S CA 1.690 59.897 58.200 0.013 0.000 0.974 56 S CB -0.062 63.144 63.200 0.010 0.000 0.800 56 S HN 0.793 nan 8.310 nan 0.000 0.484 57 K N -0.138 120.272 120.400 0.017 0.000 2.536 57 K HA 0.494 4.812 4.320 -0.003 0.000 0.269 57 K C -1.343 175.271 176.600 0.022 0.000 0.965 57 K CA -0.382 55.916 56.287 0.020 0.000 0.860 57 K CB 1.702 34.211 32.500 0.015 0.000 1.423 57 K HN -0.034 nan 8.250 nan 0.000 0.438 58 I N 3.017 123.603 120.570 0.027 0.000 2.623 58 I HA 0.241 4.409 4.170 -0.003 0.000 0.275 58 I C -0.711 175.423 176.117 0.029 0.000 1.108 58 I CA -0.717 60.600 61.300 0.028 0.000 1.120 58 I CB 0.668 38.691 38.000 0.037 0.000 1.249 58 I HN 0.367 nan 8.210 nan 0.000 0.500 59 I N 6.184 126.766 120.570 0.020 0.000 2.379 59 I HA 0.198 4.366 4.170 -0.003 0.000 0.290 59 I C 0.050 176.175 176.117 0.013 0.000 1.063 59 I CA 0.217 61.527 61.300 0.018 0.000 1.351 59 I CB 0.414 38.419 38.000 0.008 0.000 1.410 59 I HN 0.258 nan 8.210 nan 0.000 0.505 60 L N 7.733 128.967 121.223 0.019 0.000 2.295 60 L HA 0.642 4.980 4.340 -0.003 0.000 0.285 60 L C -0.197 176.669 176.870 -0.007 0.000 1.035 60 L CA -0.731 54.103 54.840 -0.010 0.000 0.806 60 L CB 1.085 43.149 42.059 0.007 0.000 1.214 60 L HN 0.561 nan 8.230 nan 0.000 0.426 61 I N 0.117 120.670 120.570 -0.029 0.000 2.545 61 I HA 0.847 5.015 4.170 -0.003 0.000 0.292 61 I C -0.434 175.669 176.117 -0.024 0.000 1.040 61 I CA -0.245 61.055 61.300 0.000 0.000 1.068 61 I CB 2.147 40.165 38.000 0.030 0.000 1.251 61 I HN 0.608 nan 8.210 nan 0.000 0.424 62 S N 3.152 118.861 115.700 0.016 0.000 2.724 62 S HA 0.569 5.038 4.470 -0.003 0.000 0.278 62 S C -1.697 172.975 174.600 0.120 0.000 1.190 62 S CA -0.541 57.671 58.200 0.019 0.000 0.860 62 S CB 1.454 64.575 63.200 -0.131 0.000 1.206 62 S HN 1.067 nan 8.310 nan 0.000 0.507 63 H N -0.882 118.218 119.070 0.050 0.000 2.985 63 H HA 0.788 5.342 4.556 -0.003 0.000 0.360 63 H C -1.373 173.996 175.328 0.069 0.000 1.221 63 H CA -0.731 55.335 56.048 0.031 0.000 1.121 63 H CB 1.084 30.861 29.762 0.025 0.000 1.854 63 H HN 0.822 nan 8.280 nan 0.000 0.551 64 C N 2.069 121.485 119.300 0.194 0.000 2.752 64 C HA 0.607 5.065 4.460 -0.003 0.000 0.360 64 C C 0.901 175.979 174.990 0.147 0.000 1.081 64 C CA 1.173 60.288 59.018 0.161 0.000 1.272 64 C CB 0.038 27.883 27.740 0.175 0.000 1.754 64 C HN 1.488 nan 8.230 nan 0.000 0.483 65 G N 5.601 114.463 108.800 0.103 0.000 2.562 65 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.250 65 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.250 65 G C -0.389 174.321 174.900 -0.316 0.000 1.269 65 G CA -0.050 44.900 45.100 -0.250 0.000 0.919 65 G HN 1.070 nan 8.290 nan 0.000 0.574 66 R N 0.960 121.083 120.500 -0.628 0.000 2.653 66 R HA 0.304 4.643 4.340 -0.003 0.000 0.269 66 R C -1.610 174.505 176.300 -0.309 0.000 1.603 66 R CA -0.873 55.032 56.100 -0.324 0.000 1.671 66 R CB 1.780 31.979 30.300 -0.169 0.000 1.300 66 R HN 0.431 nan 8.270 nan 0.000 0.668 67 P HA -0.150 nan 4.420 nan 0.000 0.221 67 P C -0.457 176.851 177.300 0.014 0.000 1.145 67 P CA 0.943 64.054 63.100 0.017 0.000 0.795 67 P CB 0.287 32.184 31.700 0.327 0.000 0.775 68 D N -1.201 119.182 120.400 -0.029 0.000 2.835 68 D HA -0.132 4.506 4.640 -0.003 0.000 0.230 68 D C 1.142 177.420 176.300 -0.036 0.000 1.130 68 D CA 1.496 55.470 54.000 -0.043 0.000 0.738 68 D CB -1.818 38.961 40.800 -0.036 0.000 1.090 68 D HN 0.427 nan 8.370 nan 0.000 0.433 69 G N -1.183 107.610 108.800 -0.012 0.000 2.176 69 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.253 69 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.253 69 G C 0.235 175.105 174.900 -0.050 0.000 0.979 69 G CA 0.456 45.536 45.100 -0.033 0.000 0.641 69 G HN 0.489 nan 8.290 nan 0.000 0.530 70 L N -0.125 121.069 121.223 -0.049 0.000 2.385 70 L HA 0.602 4.941 4.340 -0.003 0.000 0.273 70 L C 0.608 177.296 176.870 -0.304 0.000 0.990 70 L CA -1.326 53.430 54.840 -0.140 0.000 0.821 70 L CB 1.723 43.720 42.059 -0.104 0.000 1.279 70 L HN 0.010 nan 8.230 nan 0.000 0.412 71 R N 2.510 122.672 120.500 -0.564 0.000 2.488 71 R HA -0.018 4.320 4.340 -0.003 0.000 0.317 71 R C -0.151 175.729 176.300 -0.701 0.000 0.941 71 R CA 0.321 55.690 56.100 -1.218 0.000 1.076 71 R CB -0.207 29.631 30.300 -0.771 0.000 0.917 71 R HN 0.437 nan 8.270 nan 0.000 0.407 72 N N 2.119 120.442 118.700 -0.629 0.000 2.491 72 N HA 0.014 4.752 4.740 -0.003 0.000 0.274 72 N C 0.108 175.666 175.510 0.080 0.000 1.023 72 N CA -0.324 52.684 53.050 -0.069 0.000 0.902 72 N CB 1.650 40.282 38.487 0.241 0.000 1.267 72 N HN 0.396 nan 8.380 nan 0.000 0.503 73 E N 2.360 122.571 120.200 0.020 0.000 2.331 73 E HA -0.146 4.202 4.350 -0.003 0.000 0.199 73 E C 1.113 177.745 176.600 0.053 0.000 1.008 73 E CA 1.119 57.565 56.400 0.075 0.000 0.843 73 E CB 0.152 29.865 29.700 0.022 0.000 0.761 73 E HN 0.594 nan 8.360 nan 0.000 0.507 74 K N -0.969 119.400 120.400 -0.052 0.000 2.486 74 K HA -0.067 4.251 4.320 -0.003 0.000 0.194 74 K C -0.056 176.302 176.600 -0.404 0.000 1.033 74 K CA 0.513 56.624 56.287 -0.293 0.000 1.004 74 K CB 0.156 32.351 32.500 -0.508 0.000 0.798 74 K HN 0.232 nan 8.250 nan 0.000 0.495 75 Y N -0.164 120.268 120.300 0.220 0.000 2.698 75 Y HA 0.109 4.658 4.550 -0.002 0.000 0.261 75 Y C 0.040 176.092 175.900 0.254 0.000 1.104 75 Y CA -0.729 57.513 58.100 0.237 0.000 1.145 75 Y CB 1.212 39.844 38.460 0.287 0.000 1.191 75 Y HN -0.141 nan 8.280 nan 0.000 0.564 76 T N 0.436 115.208 114.554 0.363 0.000 2.909 76 T HA 0.268 4.616 4.350 -0.003 0.000 0.289 76 T C 0.983 175.794 174.700 0.185 0.000 1.005 76 T CA -0.348 61.945 62.100 0.322 0.000 1.084 76 T CB 0.731 69.810 68.868 0.351 0.000 0.975 76 T HN 0.459 nan 8.240 nan 0.000 0.509 77 L N 3.182 124.539 121.223 0.223 0.000 2.599 77 L HA 0.120 4.458 4.340 -0.003 0.000 0.230 77 L C 2.415 179.225 176.870 -0.099 0.000 1.141 77 L CA 0.176 55.122 54.840 0.177 0.000 0.877 77 L CB -0.450 41.819 42.059 0.351 0.000 1.009 77 L HN 0.652 nan 8.230 nan 0.000 0.447 78 K N 2.075 122.246 120.400 -0.381 0.000 2.015 78 K HA -0.168 4.150 4.320 -0.003 0.000 0.216 78 K C -0.579 175.686 176.600 -0.557 0.000 1.052 78 K CA 1.928 57.562 56.287 -1.089 0.000 0.937 78 K CB -1.359 30.767 32.500 -0.623 0.000 0.719 78 K HN 0.109 nan 8.250 nan 0.000 0.446 79 P HA -0.138 nan 4.420 nan 0.000 0.220 79 P C 1.143 178.323 177.300 -0.199 0.000 1.144 79 P CA 1.088 64.070 63.100 -0.198 0.000 0.800 79 P CB -0.001 31.625 31.700 -0.123 0.000 0.772 80 V N 0.313 120.097 119.914 -0.216 0.000 2.591 80 V HA -0.088 4.030 4.120 -0.003 0.000 0.249 80 V C 2.799 178.774 176.094 -0.199 0.000 1.053 80 V CA 1.648 63.796 62.300 -0.254 0.000 1.068 80 V CB -1.494 30.127 31.823 -0.337 0.000 0.689 80 V HN 0.097 nan 8.190 nan 0.000 0.462 81 A N -0.095 122.622 122.820 -0.172 0.000 1.933 81 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 81 A C 2.139 179.678 177.584 -0.076 0.000 1.175 81 A CA 1.848 53.847 52.037 -0.063 0.000 0.628 81 A CB -0.404 18.564 19.000 -0.053 0.000 0.814 81 A HN 0.483 nan 8.150 nan 0.000 0.444 82 E N -0.361 119.762 120.200 -0.129 0.000 2.077 82 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 82 E C 2.155 178.712 176.600 -0.072 0.000 0.989 82 E CA 1.734 58.081 56.400 -0.089 0.000 0.800 82 E CB -0.622 29.018 29.700 -0.100 0.000 0.746 82 E HN 0.575 nan 8.360 nan 0.000 0.452 83 T N 0.640 115.135 114.554 -0.098 0.000 2.720 83 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 83 T C 1.836 176.499 174.700 -0.063 0.000 1.037 83 T CA 1.102 63.148 62.100 -0.091 0.000 1.144 83 T CB -0.266 68.519 68.868 -0.139 0.000 0.864 83 T HN 0.100 nan 8.240 nan 0.000 0.444 84 L N 0.320 121.510 121.223 -0.055 0.000 2.201 84 L HA -0.040 4.298 4.340 -0.003 0.000 0.212 84 L C 2.544 179.422 176.870 0.012 0.000 1.105 84 L CA 1.142 55.979 54.840 -0.004 0.000 0.775 84 L CB -0.364 41.720 42.059 0.042 0.000 0.913 84 L HN 0.212 nan 8.230 nan 0.000 0.440 85 K N -0.277 120.126 120.400 0.004 0.000 2.097 85 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 85 K C 2.054 178.658 176.600 0.006 0.000 1.049 85 K CA 1.345 57.639 56.287 0.011 0.000 0.933 85 K CB -0.404 32.100 32.500 0.005 0.000 0.717 85 K HN 0.400 nan 8.250 nan 0.000 0.442 86 G N 0.623 109.420 108.800 -0.004 0.000 2.551 86 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.216 86 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.216 86 G C 1.373 176.273 174.900 -0.001 0.000 1.137 86 G CA 0.046 45.143 45.100 -0.005 0.000 0.798 86 G HN 0.062 nan 8.290 nan 0.000 0.536 87 L N -0.520 120.704 121.223 0.002 0.000 2.307 87 L HA 0.267 4.605 4.340 -0.003 0.000 0.211 87 L C 2.396 179.279 176.870 0.021 0.000 1.099 87 L CA 0.359 55.205 54.840 0.009 0.000 0.816 87 L CB -0.016 42.050 42.059 0.010 0.000 0.952 87 L HN 0.175 nan 8.230 nan 0.000 0.455 88 L N -0.928 120.310 121.223 0.026 0.000 2.513 88 L HA 0.228 4.566 4.340 -0.003 0.000 0.222 88 L C 1.444 178.328 176.870 0.024 0.000 1.096 88 L CA 0.571 55.430 54.840 0.032 0.000 0.857 88 L CB -0.076 42.009 42.059 0.043 0.000 1.026 88 L HN 0.361 nan 8.230 nan 0.000 0.469 89 G N 0.980 109.791 108.800 0.018 0.000 2.160 89 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.251 89 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.251 89 G C 0.101 175.011 174.900 0.017 0.000 1.008 89 G CA 0.710 45.819 45.100 0.014 0.000 0.724 89 G HN 0.538 nan 8.290 nan 0.000 0.514 90 E N -1.352 118.861 120.200 0.021 0.000 2.458 90 E HA 0.631 4.979 4.350 -0.003 0.000 0.278 90 E C -0.949 175.668 176.600 0.028 0.000 1.004 90 E CA -1.200 55.214 56.400 0.023 0.000 0.823 90 E CB 0.899 30.614 29.700 0.026 0.000 1.396 90 E HN -0.059 nan 8.360 nan 0.000 0.463 91 E N 0.363 120.581 120.200 0.030 0.000 2.398 91 E HA 0.293 4.641 4.350 -0.003 0.000 0.263 91 E C -0.615 176.014 176.600 0.048 0.000 1.046 91 E CA -0.175 56.246 56.400 0.036 0.000 0.908 91 E CB 1.549 31.270 29.700 0.034 0.000 0.963 91 E HN 0.324 nan 8.360 nan 0.000 0.431 92 V N 3.470 123.420 119.914 0.060 0.000 2.735 92 V HA 0.320 4.438 4.120 -0.003 0.000 0.310 92 V C 0.039 176.197 176.094 0.107 0.000 1.061 92 V CA -0.814 61.536 62.300 0.083 0.000 0.913 92 V CB 2.129 34.007 31.823 0.092 0.000 1.005 92 V HN 0.493 nan 8.190 nan 0.000 0.428 93 L N 3.984 125.277 121.223 0.116 0.000 2.275 93 L HA 0.539 4.878 4.340 -0.003 0.000 0.288 93 L C -1.264 175.727 176.870 0.201 0.000 1.046 93 L CA -0.390 54.528 54.840 0.128 0.000 0.805 93 L CB 1.074 43.180 42.059 0.078 0.000 1.193 93 L HN 0.684 nan 8.230 nan 0.000 0.426 94 F N 5.872 125.850 119.950 0.047 0.000 2.426 94 F HA 0.500 5.025 4.527 -0.003 0.000 0.348 94 F C -0.928 174.906 175.800 0.057 0.000 1.124 94 F CA -0.645 57.389 58.000 0.056 0.000 1.008 94 F CB 0.965 39.998 39.000 0.055 0.000 1.139 94 F HN 0.195 nan 8.300 nan 0.000 0.452 95 L N 5.537 126.443 121.223 -0.528 0.000 2.317 95 L HA 0.396 4.734 4.340 -0.003 0.000 0.281 95 L C -0.301 176.219 176.870 -0.583 0.000 1.024 95 L CA -0.907 53.707 54.840 -0.377 0.000 0.810 95 L CB 1.520 43.463 42.059 -0.193 0.000 1.240 95 L HN 0.537 nan 8.230 nan 0.000 0.427 96 N N 1.997 120.527 118.700 -0.283 0.000 3.259 96 N HA 0.244 4.982 4.740 -0.003 0.000 0.308 96 N C -1.116 174.382 175.510 -0.021 0.000 1.334 96 N CA -0.104 52.859 53.050 -0.146 0.000 1.202 96 N CB 0.018 38.533 38.487 0.047 0.000 1.485 96 N HN 0.471 nan 8.380 nan 0.000 0.549 97 D N -1.532 118.831 120.400 -0.061 0.000 2.694 97 D HA 0.162 4.800 4.640 -0.003 0.000 0.260 97 D C 0.015 176.321 176.300 0.010 0.000 1.250 97 D CA -0.527 53.503 54.000 0.049 0.000 0.763 97 D CB 1.314 42.144 40.800 0.051 0.000 1.311 97 D HN 0.217 nan 8.370 nan 0.000 0.420 98 C N -0.555 118.775 119.300 0.051 0.000 2.464 98 C HA 0.466 4.924 4.460 -0.003 0.000 0.348 98 C C 0.898 175.805 174.990 -0.138 0.000 1.367 98 C CA -0.135 58.855 59.018 -0.047 0.000 2.012 98 C CB -0.552 27.172 27.740 -0.026 0.000 2.434 98 C HN 0.463 nan 8.230 nan 0.000 0.536 99 V N -0.944 118.882 119.914 -0.147 0.000 3.126 99 V HA 1.030 5.148 4.120 -0.003 0.000 0.314 99 V C -0.161 175.893 176.094 -0.067 0.000 1.138 99 V CA 0.190 62.386 62.300 -0.174 0.000 1.034 99 V CB 0.818 32.452 31.823 -0.316 0.000 1.075 99 V HN 1.343 nan 8.190 nan 0.000 0.442 100 G N 1.016 109.779 108.800 -0.062 0.000 2.347 100 G HA2 0.185 4.144 3.960 -0.003 0.000 0.477 100 G HA3 0.185 4.144 3.960 -0.003 0.000 0.477 100 G C -0.374 174.512 174.900 -0.022 0.000 1.349 100 G CA 0.084 45.172 45.100 -0.020 0.000 1.000 100 G HN 1.248 nan 8.290 nan 0.000 0.605 101 K N 0.025 120.420 120.400 -0.009 0.000 2.007 101 K HA 0.086 4.404 4.320 -0.003 0.000 0.206 101 K C 2.168 178.764 176.600 -0.008 0.000 1.047 101 K CA 2.529 58.811 56.287 -0.009 0.000 0.937 101 K CB -0.327 32.172 32.500 -0.002 0.000 0.718 101 K HN 0.584 nan 8.250 nan 0.000 0.438 102 E N 0.013 120.212 120.200 -0.001 0.000 2.118 102 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 102 E C 1.975 178.571 176.600 -0.008 0.000 0.992 102 E CA 1.426 57.825 56.400 -0.001 0.000 0.804 102 E CB -0.128 29.576 29.700 0.006 0.000 0.741 102 E HN 0.083 nan 8.360 nan 0.000 0.458 103 V N 1.691 121.597 119.914 -0.014 0.000 2.233 103 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 103 V C 2.097 178.176 176.094 -0.025 0.000 1.050 103 V CA 2.176 64.460 62.300 -0.026 0.000 1.010 103 V CB -0.570 31.229 31.823 -0.039 0.000 0.637 103 V HN 0.240 nan 8.190 nan 0.000 0.444 104 E N -0.139 120.044 120.200 -0.028 0.000 2.118 104 E HA -0.248 4.100 4.350 -0.003 0.000 0.195 104 E C 1.929 178.520 176.600 -0.015 0.000 0.992 104 E CA 1.607 57.992 56.400 -0.025 0.000 0.804 104 E CB -0.185 29.498 29.700 -0.027 0.000 0.741 104 E HN 0.638 nan 8.360 nan 0.000 0.458 105 D N 0.436 120.829 120.400 -0.010 0.000 2.085 105 D HA -0.086 4.552 4.640 -0.003 0.000 0.199 105 D C 1.722 178.021 176.300 -0.002 0.000 0.981 105 D CA 0.983 54.980 54.000 -0.005 0.000 0.834 105 D CB -0.163 40.636 40.800 -0.002 0.000 0.992 105 D HN -0.031 nan 8.370 nan 0.000 0.457 106 K N 0.281 120.680 120.400 -0.002 0.000 2.160 106 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 106 K C 2.137 178.738 176.600 0.002 0.000 1.047 106 K CA 0.574 56.862 56.287 0.001 0.000 0.930 106 K CB -0.072 32.428 32.500 -0.000 0.000 0.720 106 K HN 0.162 nan 8.250 nan 0.000 0.450 107 I N 0.807 121.375 120.570 -0.004 0.000 2.163 107 I HA -0.296 3.872 4.170 -0.003 0.000 0.240 107 I C 1.414 177.533 176.117 0.003 0.000 1.081 107 I CA 1.366 62.666 61.300 -0.001 0.000 1.353 107 I CB -0.218 37.778 38.000 -0.008 0.000 1.054 107 I HN 0.218 nan 8.210 nan 0.000 0.407 108 N N 0.882 119.582 118.700 0.000 0.000 2.289 108 N HA -0.069 4.670 4.740 -0.003 0.000 0.184 108 N C 0.666 176.179 175.510 0.005 0.000 1.016 108 N CA 0.952 54.003 53.050 0.002 0.000 0.872 108 N CB -0.097 38.389 38.487 -0.000 0.000 0.973 108 N HN 0.263 nan 8.380 nan 0.000 0.433 109 A N 0.115 122.938 122.820 0.006 0.000 3.094 109 A HA 0.741 5.059 4.320 -0.003 0.000 0.288 109 A C -0.448 177.143 177.584 0.013 0.000 1.519 109 A CA -0.303 51.740 52.037 0.009 0.000 1.227 109 A CB -0.327 18.679 19.000 0.009 0.000 1.175 109 A HN 0.177 nan 8.150 nan 0.000 0.568 110 A N 1.621 124.449 122.820 0.014 0.000 2.577 110 A HA 0.562 4.880 4.320 -0.003 0.000 0.297 110 A C -0.294 177.300 177.584 0.018 0.000 1.060 110 A CA -0.855 51.193 52.037 0.018 0.000 0.697 110 A CB 0.630 19.643 19.000 0.021 0.000 1.281 110 A HN 0.492 nan 8.150 nan 0.000 0.402 111 K N 0.863 121.275 120.400 0.020 0.000 2.572 111 K HA -0.160 4.158 4.320 -0.003 0.000 0.273 111 K C 1.035 177.645 176.600 0.017 0.000 0.990 111 K CA 1.009 57.307 56.287 0.018 0.000 1.097 111 K CB 0.576 33.088 32.500 0.020 0.000 0.819 111 K HN 0.861 nan 8.250 nan 0.000 0.482 112 E N 2.962 123.171 120.200 0.014 0.000 2.219 112 E HA -0.278 4.071 4.350 -0.003 0.000 0.198 112 E C 0.575 177.184 176.600 0.015 0.000 0.998 112 E CA 1.727 58.135 56.400 0.013 0.000 0.818 112 E CB 0.012 29.718 29.700 0.011 0.000 0.741 112 E HN 0.604 nan 8.360 nan 0.000 0.477 113 N N -0.037 118.673 118.700 0.017 0.000 2.480 113 N HA 0.081 4.819 4.740 -0.003 0.000 0.281 113 N C -0.995 174.530 175.510 0.025 0.000 1.381 113 N CA -0.122 52.940 53.050 0.019 0.000 0.903 113 N CB 0.289 38.786 38.487 0.016 0.000 1.274 113 N HN -0.010 nan 8.380 nan 0.000 0.505 114 S N 0.027 115.743 115.700 0.027 0.000 2.603 114 S HA 0.320 4.789 4.470 -0.003 0.000 0.268 114 S C -0.073 174.551 174.600 0.040 0.000 1.317 114 S CA -0.231 57.989 58.200 0.034 0.000 1.012 114 S CB 1.108 64.328 63.200 0.032 0.000 0.926 114 S HN 0.020 nan 8.310 nan 0.000 0.539 115 V N 4.657 124.602 119.914 0.051 0.000 2.459 115 V HA 0.539 4.657 4.120 -0.003 0.000 0.295 115 V C -0.550 175.587 176.094 0.071 0.000 1.029 115 V CA -0.555 61.782 62.300 0.062 0.000 0.874 115 V CB 1.189 33.058 31.823 0.076 0.000 0.985 115 V HN 0.778 nan 8.190 nan 0.000 0.438 116 I N 5.373 125.984 120.570 0.068 0.000 2.509 116 I HA 0.495 4.663 4.170 -0.003 0.000 0.293 116 I C -0.712 175.457 176.117 0.088 0.000 1.020 116 I CA -0.508 60.835 61.300 0.072 0.000 1.088 116 I CB 2.034 40.057 38.000 0.038 0.000 1.267 116 I HN 0.312 nan 8.210 nan 0.000 0.430 117 L N 6.896 128.197 121.223 0.129 0.000 2.353 117 L HA 0.539 4.878 4.340 -0.003 0.000 0.270 117 L C -0.504 176.396 176.870 0.050 0.000 1.003 117 L CA -0.492 54.450 54.840 0.171 0.000 0.862 117 L CB 1.028 43.290 42.059 0.339 0.000 1.221 117 L HN 0.634 nan 8.230 nan 0.000 0.430 118 L N 1.979 123.179 121.223 -0.037 0.000 2.461 118 L HA 0.157 4.495 4.340 -0.003 0.000 0.259 118 L C 0.645 177.412 176.870 -0.172 0.000 1.248 118 L CA -0.140 54.603 54.840 -0.161 0.000 0.823 118 L CB 0.186 42.199 42.059 -0.077 0.000 1.111 118 L HN 0.574 nan 8.230 nan 0.000 0.516 119 E N 0.564 120.644 120.200 -0.200 0.000 2.359 119 E HA 0.047 4.395 4.350 -0.003 0.000 0.255 119 E C -0.202 176.365 176.600 -0.056 0.000 1.191 119 E CA -0.596 55.761 56.400 -0.073 0.000 0.952 119 E CB 0.427 30.121 29.700 -0.010 0.000 1.152 119 E HN 0.412 nan 8.360 nan 0.000 0.496 120 N N 1.444 119.999 118.700 -0.241 0.000 2.301 120 N HA -0.103 4.635 4.740 -0.003 0.000 0.267 120 N C 0.429 175.802 175.510 -0.228 0.000 1.304 120 N CA 0.107 52.924 53.050 -0.388 0.000 0.851 120 N CB 0.243 38.085 38.487 -1.076 0.000 1.070 120 N HN 0.412 nan 8.380 nan 0.000 0.483 121 L N 3.978 125.206 121.223 0.009 0.000 2.093 121 L HA 0.013 4.351 4.340 -0.003 0.000 0.208 121 L C 1.978 178.929 176.870 0.134 0.000 1.085 121 L CA 1.202 56.139 54.840 0.161 0.000 0.755 121 L CB -0.714 41.464 42.059 0.198 0.000 0.904 121 L HN 0.508 nan 8.230 nan 0.000 0.435 122 R N -1.078 119.444 120.500 0.037 0.000 2.395 122 R HA -0.071 4.267 4.340 -0.003 0.000 0.203 122 R C 1.196 177.614 176.300 0.197 0.000 1.076 122 R CA 0.338 56.457 56.100 0.031 0.000 1.059 122 R CB -0.351 29.936 30.300 -0.022 0.000 0.860 122 R HN 0.119 nan 8.270 nan 0.000 0.476 123 F N -1.146 118.846 119.950 0.070 0.000 2.789 123 F HA 0.116 4.641 4.527 -0.003 0.000 0.300 123 F C 0.528 176.255 175.800 -0.122 0.000 1.132 123 F CA -0.133 57.864 58.000 -0.004 0.000 1.404 123 F CB -0.062 38.951 39.000 0.021 0.000 1.114 123 F HN -0.004 nan 8.300 nan 0.000 0.584 124 H N 0.411 119.521 119.070 0.066 0.000 2.551 124 H HA 0.200 4.754 4.556 -0.003 0.000 0.321 124 H C 1.496 176.663 175.328 -0.269 0.000 1.028 124 H CA -0.231 55.730 56.048 -0.145 0.000 1.215 124 H CB 1.990 31.547 29.762 -0.342 0.000 1.414 124 H HN 0.094 nan 8.280 nan 0.000 0.480 125 I N 3.111 123.608 120.570 -0.122 0.000 2.315 125 I HA -0.270 3.898 4.170 -0.003 0.000 0.251 125 I C 1.827 177.803 176.117 -0.235 0.000 1.125 125 I CA 1.280 62.488 61.300 -0.154 0.000 1.392 125 I CB 0.146 38.076 38.000 -0.117 0.000 1.065 125 I HN 0.592 nan 8.210 nan 0.000 0.424 126 E N 0.585 120.592 120.200 -0.323 0.000 2.463 126 E HA -0.282 4.066 4.350 -0.003 0.000 0.201 126 E C 1.577 177.891 176.600 -0.478 0.000 1.045 126 E CA 0.990 57.152 56.400 -0.397 0.000 0.872 126 E CB -0.396 29.036 29.700 -0.447 0.000 0.797 126 E HN 0.658 nan 8.360 nan 0.000 0.538 127 E N 2.019 121.917 120.200 -0.505 0.000 2.042 127 E HA -0.114 4.234 4.350 -0.003 0.000 0.189 127 E C 1.740 178.155 176.600 -0.309 0.000 0.974 127 E CA 1.348 57.567 56.400 -0.301 0.000 0.806 127 E CB -0.044 29.549 29.700 -0.179 0.000 0.769 127 E HN 0.327 nan 8.360 nan 0.000 0.451 128 E N -1.330 118.607 120.200 -0.438 0.000 2.170 128 E HA 0.134 4.483 4.350 -0.003 0.000 0.191 128 E C 1.081 177.438 176.600 -0.405 0.000 0.981 128 E CA 0.572 56.538 56.400 -0.724 0.000 0.830 128 E CB 0.310 29.640 29.700 -0.616 0.000 0.775 128 E HN 0.466 nan 8.360 nan 0.000 0.470 129 G N 1.418 110.059 108.800 -0.264 0.000 2.376 129 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.208 129 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.208 129 G C 0.354 175.172 174.900 -0.136 0.000 1.032 129 G CA 0.254 45.252 45.100 -0.170 0.000 0.641 129 G HN 0.303 nan 8.290 nan 0.000 0.503 130 K N -0.135 120.179 120.400 -0.144 0.000 2.312 130 K HA 0.906 5.224 4.320 -0.003 0.000 0.236 130 K C 0.381 176.914 176.600 -0.112 0.000 1.079 130 K CA -0.491 55.732 56.287 -0.107 0.000 0.900 130 K CB 2.081 34.529 32.500 -0.088 0.000 1.297 130 K HN 1.427 nan 8.250 nan 0.000 0.498 131 G N -0.834 107.916 108.800 -0.084 0.000 2.335 131 G HA2 0.404 4.362 3.960 -0.003 0.000 0.291 131 G HA3 0.404 4.362 3.960 -0.003 0.000 0.291 131 G C -1.590 173.277 174.900 -0.056 0.000 1.261 131 G CA -0.289 44.765 45.100 -0.076 0.000 0.871 131 G HN 1.092 nan 8.290 nan 0.000 0.491 132 V N -1.782 118.104 119.914 -0.047 0.000 3.181 132 V HA 0.918 5.036 4.120 -0.003 0.000 0.308 132 V C -0.795 175.278 176.094 -0.036 0.000 1.214 132 V CA 0.023 62.302 62.300 -0.036 0.000 1.053 132 V CB 1.763 33.570 31.823 -0.026 0.000 1.069 132 V HN 1.289 nan 8.190 nan 0.000 0.441 133 D N 1.341 121.723 120.400 -0.031 0.000 2.595 133 D HA 0.753 5.391 4.640 -0.003 0.000 0.268 133 D C 1.249 177.533 176.300 -0.027 0.000 1.181 133 D CA 0.033 54.014 54.000 -0.032 0.000 1.085 133 D CB 1.138 41.920 40.800 -0.030 0.000 1.186 133 D HN 0.851 nan 8.370 nan 0.000 0.621 134 A N -0.119 122.684 122.820 -0.028 0.000 1.873 134 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 134 A C 1.585 179.159 177.584 -0.016 0.000 1.193 134 A CA 2.022 54.045 52.037 -0.024 0.000 0.629 134 A CB -1.474 17.511 19.000 -0.025 0.000 0.826 134 A HN 0.684 nan 8.150 nan 0.000 0.447 135 N N -0.324 118.367 118.700 -0.015 0.000 2.501 135 N HA 0.343 5.081 4.740 -0.003 0.000 0.195 135 N C 0.721 176.225 175.510 -0.010 0.000 1.213 135 N CA 0.643 53.686 53.050 -0.011 0.000 0.864 135 N CB 0.040 38.520 38.487 -0.012 0.000 0.999 135 N HN 0.702 nan 8.380 nan 0.000 0.454 136 G N 0.766 109.560 108.800 -0.011 0.000 2.324 136 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.292 136 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.292 136 G C -0.847 174.047 174.900 -0.011 0.000 1.079 136 G CA -0.432 44.663 45.100 -0.009 0.000 1.026 136 G HN 0.335 nan 8.290 nan 0.000 0.506 137 N N 0.172 118.863 118.700 -0.015 0.000 2.284 137 N HA 0.341 5.079 4.740 -0.003 0.000 0.300 137 N C 0.088 175.586 175.510 -0.021 0.000 1.047 137 N CA -0.817 52.223 53.050 -0.016 0.000 0.821 137 N CB 1.467 39.945 38.487 -0.015 0.000 1.337 137 N HN 0.095 nan 8.380 nan 0.000 0.482 138 K N 1.412 121.800 120.400 -0.020 0.000 2.511 138 K HA 0.087 4.405 4.320 -0.003 0.000 0.280 138 K C -0.909 175.674 176.600 -0.029 0.000 1.008 138 K CA 0.361 56.632 56.287 -0.026 0.000 1.050 138 K CB 0.132 32.619 32.500 -0.023 0.000 0.889 138 K HN 0.292 nan 8.250 nan 0.000 0.484 139 V N 4.255 124.147 119.914 -0.037 0.000 2.808 139 V HA 0.335 4.453 4.120 -0.003 0.000 0.308 139 V C -0.320 175.745 176.094 -0.048 0.000 1.099 139 V CA -0.996 61.280 62.300 -0.039 0.000 0.920 139 V CB 2.203 34.002 31.823 -0.041 0.000 1.014 139 V HN 0.650 nan 8.190 nan 0.000 0.425 140 K N 1.946 122.320 120.400 -0.045 0.000 2.156 140 K HA 0.836 5.154 4.320 -0.003 0.000 0.254 140 K C 0.220 176.788 176.600 -0.054 0.000 0.950 140 K CA -0.275 55.981 56.287 -0.052 0.000 0.849 140 K CB 1.945 34.419 32.500 -0.043 0.000 1.100 140 K HN 0.935 nan 8.250 nan 0.000 0.434 141 A N 2.413 125.193 122.820 -0.066 0.000 2.387 141 A HA 0.138 4.456 4.320 -0.003 0.000 0.251 141 A C -0.345 177.210 177.584 -0.048 0.000 1.113 141 A CA -0.109 51.888 52.037 -0.068 0.000 0.794 141 A CB 0.145 19.090 19.000 -0.093 0.000 1.069 141 A HN 0.745 nan 8.150 nan 0.000 0.506 142 N N 0.371 119.047 118.700 -0.040 0.000 2.424 142 N HA 0.141 4.879 4.740 -0.003 0.000 0.271 142 N C 0.800 176.297 175.510 -0.022 0.000 0.985 142 N CA -0.583 52.451 53.050 -0.026 0.000 0.921 142 N CB 1.771 40.247 38.487 -0.017 0.000 1.149 142 N HN 0.593 nan 8.380 nan 0.000 0.492 143 K N 2.745 123.133 120.400 -0.020 0.000 2.107 143 K HA -0.249 4.069 4.320 -0.003 0.000 0.211 143 K C 0.704 177.300 176.600 -0.006 0.000 1.049 143 K CA 1.802 58.080 56.287 -0.015 0.000 0.927 143 K CB -0.212 32.280 32.500 -0.014 0.000 0.714 143 K HN 0.479 nan 8.250 nan 0.000 0.452 144 E N 1.576 121.774 120.200 -0.003 0.000 2.077 144 E HA -0.153 4.195 4.350 -0.003 0.000 0.193 144 E C 1.829 178.438 176.600 0.014 0.000 0.989 144 E CA 1.550 57.952 56.400 0.004 0.000 0.800 144 E CB -0.287 29.415 29.700 0.004 0.000 0.746 144 E HN 0.364 nan 8.360 nan 0.000 0.452 145 D N 0.234 120.641 120.400 0.012 0.000 2.117 145 D HA -0.114 4.525 4.640 -0.003 0.000 0.197 145 D C 2.029 178.355 176.300 0.043 0.000 0.987 145 D CA 0.944 54.961 54.000 0.027 0.000 0.829 145 D CB -0.349 40.457 40.800 0.009 0.000 0.961 145 D HN 0.062 nan 8.370 nan 0.000 0.460 146 V N 1.369 121.289 119.914 0.011 0.000 2.295 146 V HA -0.182 3.936 4.120 -0.003 0.000 0.246 146 V C 2.441 178.580 176.094 0.075 0.000 1.049 146 V CA 1.455 63.768 62.300 0.023 0.000 1.024 146 V CB -0.371 31.443 31.823 -0.014 0.000 0.648 146 V HN 0.130 nan 8.190 nan 0.000 0.447 147 E N 0.396 120.620 120.200 0.039 0.000 2.077 147 E HA -0.271 4.078 4.350 -0.003 0.000 0.193 147 E C 2.243 178.866 176.600 0.037 0.000 0.989 147 E CA 1.701 58.118 56.400 0.028 0.000 0.800 147 E CB -0.152 29.553 29.700 0.009 0.000 0.746 147 E HN 0.585 nan 8.360 nan 0.000 0.452 148 K N 0.335 120.766 120.400 0.051 0.000 2.057 148 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 148 K C 2.004 178.644 176.600 0.066 0.000 1.049 148 K CA 1.139 57.454 56.287 0.046 0.000 0.931 148 K CB -0.623 31.908 32.500 0.052 0.000 0.714 148 K HN 0.033 nan 8.250 nan 0.000 0.440 149 F N 1.746 121.657 119.950 -0.066 0.000 2.171 149 F HA -0.166 4.359 4.527 -0.003 0.000 0.300 149 F C 1.996 177.733 175.800 -0.105 0.000 1.090 149 F CA 1.736 59.674 58.000 -0.103 0.000 1.293 149 F CB -0.092 38.844 39.000 -0.106 0.000 1.013 149 F HN 0.180 nan 8.300 nan 0.000 0.486 150 Q N -0.274 119.561 119.800 0.058 0.000 2.119 150 Q HA -0.164 4.174 4.340 -0.003 0.000 0.201 150 Q C 1.684 177.598 176.000 -0.143 0.000 0.972 150 Q CA 1.348 57.112 55.803 -0.065 0.000 0.847 150 Q CB -0.284 28.450 28.738 -0.007 0.000 0.903 150 Q HN 0.473 nan 8.270 nan 0.000 0.433 151 N N 0.726 119.364 118.700 -0.103 0.000 2.376 151 N HA -0.089 4.650 4.740 -0.003 0.000 0.177 151 N C 0.949 176.376 175.510 -0.139 0.000 1.024 151 N CA 0.843 53.829 53.050 -0.106 0.000 0.893 151 N CB -0.013 38.435 38.487 -0.066 0.000 0.980 151 N HN 0.189 nan 8.380 nan 0.000 0.439 152 D N 1.095 121.390 120.400 -0.175 0.000 2.178 152 D HA -0.023 4.615 4.640 -0.003 0.000 0.201 152 D C 2.121 178.267 176.300 -0.258 0.000 0.980 152 D CA 0.411 54.290 54.000 -0.201 0.000 0.842 152 D CB -0.060 40.603 40.800 -0.228 0.000 0.948 152 D HN 0.216 nan 8.370 nan 0.000 0.472 153 L N 0.310 121.321 121.223 -0.353 0.000 2.044 153 L HA -0.108 4.230 4.340 -0.003 0.000 0.205 153 L C 2.293 179.033 176.870 -0.217 0.000 1.075 153 L CA 1.132 55.773 54.840 -0.331 0.000 0.747 153 L CB -0.586 41.231 42.059 -0.402 0.000 0.903 153 L HN -0.009 nan 8.230 nan 0.000 0.435 154 T N -0.745 113.688 114.554 -0.202 0.000 2.946 154 T HA -0.183 4.165 4.350 -0.003 0.000 0.271 154 T C 1.723 176.360 174.700 -0.105 0.000 1.104 154 T CA 1.057 63.065 62.100 -0.154 0.000 1.114 154 T CB -0.124 68.660 68.868 -0.140 0.000 0.867 154 T HN 0.258 nan 8.240 nan 0.000 0.513 155 K N 0.356 120.692 120.400 -0.107 0.000 2.459 155 K HA 0.238 4.557 4.320 -0.003 0.000 0.193 155 K C 1.805 178.366 176.600 -0.066 0.000 1.030 155 K CA 0.145 56.386 56.287 -0.076 0.000 1.026 155 K CB -0.052 32.404 32.500 -0.074 0.000 0.809 155 K HN 0.342 nan 8.250 nan 0.000 0.504 156 L N 0.331 121.508 121.223 -0.077 0.000 2.156 156 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 156 L C 1.116 177.969 176.870 -0.027 0.000 1.095 156 L CA 0.615 55.421 54.840 -0.057 0.000 0.770 156 L CB -0.125 41.892 42.059 -0.069 0.000 0.914 156 L HN 0.089 nan 8.230 nan 0.000 0.439 157 A N -1.554 121.256 122.820 -0.017 0.000 2.535 157 A HA 0.378 4.696 4.320 -0.003 0.000 0.296 157 A C -0.476 177.113 177.584 0.007 0.000 1.248 157 A CA -0.505 51.535 52.037 0.005 0.000 0.686 157 A CB 0.615 19.633 19.000 0.029 0.000 1.315 157 A HN -0.027 nan 8.150 nan 0.000 0.460 158 D N -1.084 119.327 120.400 0.019 0.000 2.431 158 D HA 0.223 4.861 4.640 -0.003 0.000 0.235 158 D C 0.368 176.690 176.300 0.036 0.000 0.980 158 D CA 1.230 55.241 54.000 0.018 0.000 0.912 158 D CB 0.378 41.187 40.800 0.014 0.000 1.056 158 D HN 0.259 nan 8.370 nan 0.000 0.494 159 V N 0.733 120.677 119.914 0.050 0.000 2.881 159 V HA 0.491 4.609 4.120 -0.003 0.000 0.316 159 V C -0.909 175.266 176.094 0.134 0.000 1.070 159 V CA -1.010 61.331 62.300 0.067 0.000 0.976 159 V CB 2.392 34.232 31.823 0.028 0.000 1.038 159 V HN -0.004 nan 8.190 nan 0.000 0.446 160 F N 3.269 123.196 119.950 -0.039 0.000 2.557 160 F HA 0.747 5.272 4.527 -0.003 0.000 0.316 160 F C -0.971 174.798 175.800 -0.052 0.000 1.141 160 F CA -0.730 57.243 58.000 -0.045 0.000 0.922 160 F CB 1.209 40.183 39.000 -0.043 0.000 1.194 160 F HN 0.346 nan 8.300 nan 0.000 0.443 161 I N 5.541 125.639 120.570 -0.786 0.000 2.433 161 I HA 0.303 4.471 4.170 -0.003 0.000 0.292 161 I C -0.863 174.669 176.117 -0.974 0.000 1.001 161 I CA -0.866 60.026 61.300 -0.679 0.000 1.119 161 I CB 1.780 39.543 38.000 -0.396 0.000 1.289 161 I HN 0.530 nan 8.210 nan 0.000 0.438 162 N N 4.774 123.045 118.700 -0.716 0.000 2.444 162 N HA 0.191 4.930 4.740 -0.003 0.000 0.262 162 N C -0.792 174.586 175.510 -0.220 0.000 0.974 162 N CA -0.110 52.660 53.050 -0.467 0.000 0.933 162 N CB 1.441 39.818 38.487 -0.185 0.000 1.137 162 N HN 0.489 nan 8.380 nan 0.000 0.498 163 D N 2.159 122.459 120.400 -0.166 0.000 2.670 163 D HA 0.319 4.957 4.640 -0.003 0.000 0.255 163 D C -0.805 175.493 176.300 -0.004 0.000 1.286 163 D CA -0.094 53.860 54.000 -0.078 0.000 0.830 163 D CB 0.157 40.896 40.800 -0.101 0.000 1.065 163 D HN 0.528 nan 8.370 nan 0.000 0.486 164 A N 0.941 123.778 122.820 0.029 0.000 3.064 164 A HA 0.325 4.643 4.320 -0.003 0.000 0.339 164 A C 0.043 177.710 177.584 0.139 0.000 1.078 164 A CA -0.650 51.433 52.037 0.077 0.000 0.869 164 A CB -0.410 18.620 19.000 0.050 0.000 1.067 164 A HN 0.174 nan 8.150 nan 0.000 0.480 165 F N 1.591 121.564 119.950 0.038 0.000 2.080 165 F HA 0.373 4.898 4.527 -0.003 0.000 0.258 165 F C 1.755 177.592 175.800 0.061 0.000 1.131 165 F CA 1.768 59.797 58.000 0.049 0.000 1.242 165 F CB 0.111 39.154 39.000 0.072 0.000 1.701 165 F HN 0.741 nan 8.300 nan 0.000 0.494 166 G N -0.260 108.407 108.800 -0.222 0.000 2.262 166 G HA2 -0.393 3.566 3.960 -0.003 0.000 0.269 166 G HA3 -0.393 3.566 3.960 -0.003 0.000 0.269 166 G C 0.672 175.569 174.900 -0.005 0.000 0.984 166 G CA 1.491 46.548 45.100 -0.071 0.000 0.649 166 G HN 1.419 nan 8.290 nan 0.000 0.548 167 T N -4.804 109.754 114.554 0.006 0.000 3.403 167 T HA 0.667 5.015 4.350 -0.003 0.000 0.308 167 T C 1.542 176.211 174.700 -0.050 0.000 0.952 167 T CA 1.051 63.203 62.100 0.086 0.000 0.970 167 T CB 0.383 69.322 68.868 0.118 0.000 1.189 167 T HN 1.254 nan 8.240 nan 0.000 0.528 168 A N 1.693 124.456 122.820 -0.095 0.000 2.218 168 A HA 0.156 4.474 4.320 -0.003 0.000 0.209 168 A C 1.980 179.486 177.584 -0.129 0.000 1.168 168 A CA 0.748 52.696 52.037 -0.149 0.000 0.804 168 A CB -0.762 18.114 19.000 -0.207 0.000 0.834 168 A HN 0.807 nan 8.150 nan 0.000 0.482 169 H N -0.297 118.597 119.070 -0.294 0.000 2.547 169 H HA 0.157 4.711 4.556 -0.003 0.000 0.272 169 H C 0.224 175.429 175.328 -0.205 0.000 0.989 169 H CA 0.232 56.142 56.048 -0.229 0.000 1.214 169 H CB -0.261 29.377 29.762 -0.207 0.000 1.389 169 H HN 0.262 nan 8.280 nan 0.000 0.577 170 R N 0.796 120.873 120.500 -0.706 0.000 2.536 170 R HA 0.599 4.937 4.340 -0.003 0.000 0.279 170 R C -0.368 175.671 176.300 -0.435 0.000 1.001 170 R CA -0.250 55.445 56.100 -0.675 0.000 1.027 170 R CB 1.253 30.866 30.300 -1.144 0.000 1.096 170 R HN 0.227 nan 8.270 nan 0.000 0.502 171 A N 3.185 125.879 122.820 -0.210 0.000 3.079 171 A HA 0.266 4.584 4.320 -0.003 0.000 0.315 171 A C -0.452 177.177 177.584 0.076 0.000 1.334 171 A CA -0.521 51.471 52.037 -0.075 0.000 1.048 171 A CB -0.435 18.540 19.000 -0.041 0.000 1.156 171 A HN 0.721 nan 8.150 nan 0.000 0.523 172 H N -0.154 118.867 119.070 -0.081 0.000 2.495 172 H HA 0.222 4.776 4.556 -0.003 0.000 0.350 172 H C 1.166 176.480 175.328 -0.024 0.000 1.202 172 H CA -0.672 55.338 56.048 -0.064 0.000 1.322 172 H CB 1.385 31.100 29.762 -0.079 0.000 1.544 172 H HN 0.480 nan 8.280 nan 0.000 0.565 173 S N 0.824 116.601 115.700 0.127 0.000 2.400 173 S HA -0.196 4.272 4.470 -0.003 0.000 0.234 173 S C 1.107 175.760 174.600 0.090 0.000 1.049 173 S CA 1.663 59.940 58.200 0.127 0.000 1.039 173 S CB -0.203 63.157 63.200 0.265 0.000 0.856 173 S HN 0.701 nan 8.310 nan 0.000 0.465 177 G N 0.729 109.466 108.800 -0.106 0.000 2.576 177 G HA2 0.199 4.157 3.960 -0.003 0.000 0.210 177 G HA3 0.199 4.157 3.960 -0.003 0.000 0.210 177 G C 0.573 175.349 174.900 -0.206 0.000 1.143 177 G CA 0.735 45.766 45.100 -0.114 0.000 0.819 177 G HN 0.571 nan 8.290 nan 0.000 0.534 178 V N 2.082 121.774 119.914 -0.371 0.000 2.415 178 V HA 0.034 4.152 4.120 -0.003 0.000 0.252 178 V C 0.344 176.225 176.094 -0.354 0.000 1.043 178 V CA 0.470 62.477 62.300 -0.489 0.000 1.149 178 V CB -0.304 30.887 31.823 -1.054 0.000 1.143 178 V HN 0.244 nan 8.190 nan 0.000 0.478 179 K N 5.591 125.867 120.400 -0.207 0.000 2.278 179 K HA 0.378 4.696 4.320 -0.003 0.000 0.237 179 K C -0.285 176.254 176.600 -0.101 0.000 1.229 179 K CA 0.072 56.281 56.287 -0.131 0.000 1.155 179 K CB 0.049 32.494 32.500 -0.090 0.000 1.590 179 K HN 0.564 nan 8.250 nan 0.000 0.290 180 L N 0.458 121.626 121.223 -0.092 0.000 2.331 180 L HA 0.252 4.590 4.340 -0.003 0.000 0.268 180 L C 1.426 178.293 176.870 -0.005 0.000 1.015 180 L CA -0.701 54.118 54.840 -0.035 0.000 0.807 180 L CB 1.196 43.257 42.059 0.003 0.000 1.293 180 L HN 0.340 nan 8.230 nan 0.000 0.451 181 N N -0.233 118.471 118.700 0.006 0.000 2.171 181 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 181 N C -0.027 175.500 175.510 0.028 0.000 1.021 181 N CA 0.668 53.725 53.050 0.012 0.000 0.854 181 N CB 0.259 38.750 38.487 0.007 0.000 0.994 181 N HN 0.272 nan 8.380 nan 0.000 0.426 182 V N 1.637 121.576 119.914 0.041 0.000 2.348 182 V HA 0.343 4.461 4.120 -0.003 0.000 0.270 182 V C -0.512 175.635 176.094 0.088 0.000 1.037 182 V CA -0.456 61.871 62.300 0.046 0.000 0.872 182 V CB 0.902 32.743 31.823 0.031 0.000 1.002 182 V HN 0.139 nan 8.190 nan 0.000 0.464 183 K N 3.784 124.236 120.400 0.086 0.000 2.426 183 K HA 0.867 5.185 4.320 -0.003 0.000 0.254 183 K C -0.519 176.104 176.600 0.037 0.000 0.936 183 K CA -0.230 56.144 56.287 0.146 0.000 0.801 183 K CB 2.470 35.095 32.500 0.208 0.000 1.139 183 K HN 0.799 nan 8.250 nan 0.000 0.424 184 A N 1.122 123.913 122.820 -0.048 0.000 2.566 184 A HA 0.708 5.026 4.320 -0.003 0.000 0.292 184 A C -0.764 176.720 177.584 -0.167 0.000 1.112 184 A CA -0.817 51.161 52.037 -0.099 0.000 0.707 184 A CB 1.363 20.289 19.000 -0.124 0.000 1.302 184 A HN 0.657 nan 8.150 nan 0.000 0.409 185 S N 0.187 115.799 115.700 -0.147 0.000 2.610 185 S HA 0.679 5.147 4.470 -0.003 0.000 0.273 185 S C 0.547 174.995 174.600 -0.254 0.000 1.274 185 S CA 0.050 58.158 58.200 -0.155 0.000 1.023 185 S CB 1.150 64.305 63.200 -0.075 0.000 0.962 185 S HN 1.719 nan 8.310 nan 0.000 0.523 186 G N 0.165 108.825 108.800 -0.234 0.000 2.562 186 G HA2 0.464 4.422 3.960 -0.003 0.000 0.275 186 G HA3 0.464 4.422 3.960 -0.003 0.000 0.275 186 G C 0.175 174.927 174.900 -0.247 0.000 1.196 186 G CA -1.026 43.890 45.100 -0.307 0.000 0.908 186 G HN 0.713 nan 8.290 nan 0.000 0.524 187 F N -0.296 119.617 119.950 -0.062 0.000 2.154 187 F HA -0.044 4.481 4.527 -0.003 0.000 0.301 187 F C 1.857 177.655 175.800 -0.004 0.000 1.087 187 F CA 0.354 58.331 58.000 -0.039 0.000 1.274 187 F CB -0.294 38.687 39.000 -0.032 0.000 1.009 187 F HN 0.076 nan 8.300 nan 0.000 0.485 191 K N 1.528 121.965 120.400 0.061 0.000 2.002 191 K HA -0.110 4.208 4.320 -0.003 0.000 0.209 191 K C 1.382 177.978 176.600 -0.006 0.000 1.048 191 K CA 1.805 58.147 56.287 0.091 0.000 0.930 191 K CB 0.054 32.672 32.500 0.197 0.000 0.714 191 K HN 0.200 nan 8.250 nan 0.000 0.438 192 E N 0.924 121.081 120.200 -0.072 0.000 2.033 192 E HA -0.232 4.116 4.350 -0.003 0.000 0.199 192 E C 2.187 178.682 176.600 -0.175 0.000 1.011 192 E CA 1.302 57.525 56.400 -0.294 0.000 0.815 192 E CB -0.391 28.858 29.700 -0.751 0.000 0.755 192 E HN 0.331 nan 8.360 nan 0.000 0.451 193 L N 0.964 122.123 121.223 -0.107 0.000 2.263 193 L HA -0.223 4.116 4.340 -0.003 0.000 0.216 193 L C 2.620 179.491 176.870 0.002 0.000 1.111 193 L CA 1.117 55.973 54.840 0.027 0.000 0.773 193 L CB -0.348 41.746 42.059 0.058 0.000 0.906 193 L HN 0.241 nan 8.230 nan 0.000 0.439 194 E N -0.421 119.728 120.200 -0.085 0.000 2.051 194 E HA -0.199 4.149 4.350 -0.003 0.000 0.189 194 E C 2.120 178.542 176.600 -0.296 0.000 0.979 194 E CA 0.977 57.262 56.400 -0.193 0.000 0.803 194 E CB -0.125 29.410 29.700 -0.276 0.000 0.761 194 E HN 0.468 nan 8.360 nan 0.000 0.451 195 Y N -0.781 119.358 120.300 -0.268 0.000 2.373 195 Y HA -0.087 4.461 4.550 -0.003 0.000 0.293 195 Y C 1.868 177.583 175.900 -0.309 0.000 1.129 195 Y CA 0.886 58.777 58.100 -0.349 0.000 1.226 195 Y CB 0.002 38.084 38.460 -0.630 0.000 1.000 195 Y HN 0.102 nan 8.280 nan 0.000 0.549 196 F N -0.508 119.403 119.950 -0.066 0.000 2.163 196 F HA -0.222 4.303 4.527 -0.003 0.000 0.297 196 F C 2.698 178.499 175.800 0.002 0.000 1.094 196 F CA 1.406 59.399 58.000 -0.011 0.000 1.290 196 F CB -0.507 38.496 39.000 0.006 0.000 1.017 196 F HN 0.011 nan 8.300 nan 0.000 0.483 197 S N -0.141 115.660 115.700 0.169 0.000 2.402 197 S HA -0.221 4.247 4.470 -0.003 0.000 0.229 197 S C 1.917 176.537 174.600 0.033 0.000 1.021 197 S CA 1.013 59.268 58.200 0.092 0.000 0.974 197 S CB -0.582 62.648 63.200 0.051 0.000 0.800 197 S HN 0.377 nan 8.310 nan 0.000 0.484 198 K N 0.998 121.387 120.400 -0.018 0.000 2.442 198 K HA 0.145 4.463 4.320 -0.003 0.000 0.198 198 K C 1.525 178.120 176.600 -0.008 0.000 1.042 198 K CA 0.846 57.103 56.287 -0.049 0.000 0.958 198 K CB -0.245 32.173 32.500 -0.137 0.000 0.766 198 K HN 0.542 nan 8.250 nan 0.000 0.474 199 A N -0.460 122.374 122.820 0.024 0.000 2.312 199 A HA 0.239 4.557 4.320 -0.003 0.000 0.215 199 A C 1.390 179.016 177.584 0.069 0.000 1.256 199 A CA -0.262 51.796 52.037 0.035 0.000 0.966 199 A CB 0.379 19.384 19.000 0.008 0.000 1.053 199 A HN 0.202 nan 8.150 nan 0.000 0.510 200 L N -1.449 119.834 121.223 0.100 0.000 2.537 200 L HA 0.234 4.572 4.340 -0.003 0.000 0.224 200 L C 2.113 179.024 176.870 0.069 0.000 1.065 200 L CA 0.489 55.392 54.840 0.105 0.000 0.860 200 L CB 0.162 42.314 42.059 0.155 0.000 1.086 200 L HN 0.305 nan 8.230 nan 0.000 0.482 201 E N 0.115 120.347 120.200 0.054 0.000 2.045 201 E HA 0.040 4.388 4.350 -0.003 0.000 0.190 201 E C 0.630 177.241 176.600 0.018 0.000 0.968 201 E CA 0.467 56.885 56.400 0.030 0.000 0.813 201 E CB 0.537 30.250 29.700 0.021 0.000 0.780 201 E HN 0.074 nan 8.360 nan 0.000 0.455 202 N N 0.625 119.332 118.700 0.012 0.000 2.710 202 N HA 0.153 4.892 4.740 -0.003 0.000 0.244 202 N C -2.889 172.623 175.510 0.004 0.000 1.321 202 N CA -0.979 52.075 53.050 0.006 0.000 0.758 202 N CB 1.375 39.862 38.487 -0.002 0.000 1.284 202 N HN 0.008 nan 8.380 nan 0.000 0.530 203 P HA 0.332 nan 4.420 nan 0.000 0.282 203 P C -1.009 176.294 177.300 0.004 0.000 1.259 203 P CA -0.391 62.713 63.100 0.008 0.000 0.826 203 P CB 1.385 33.095 31.700 0.016 0.000 1.064 204 Q N 1.436 121.237 119.800 0.001 0.000 2.296 204 Q HA 0.269 4.607 4.340 -0.003 0.000 0.263 204 Q C 0.347 176.347 176.000 0.000 0.000 1.026 204 Q CA -0.070 55.733 55.803 -0.001 0.000 0.912 204 Q CB 0.267 29.003 28.738 -0.003 0.000 1.198 204 Q HN 0.187 nan 8.270 nan 0.000 0.407 205 R N 3.305 123.806 120.500 0.002 0.000 2.615 205 R HA 0.370 4.709 4.340 -0.003 0.000 0.270 205 R C -2.133 174.166 176.300 -0.001 0.000 1.081 205 R CA -1.817 54.285 56.100 0.004 0.000 1.154 205 R CB -0.404 29.901 30.300 0.008 0.000 1.063 205 R HN 0.538 nan 8.270 nan 0.000 0.519 206 P HA 0.174 nan 4.420 nan 0.000 0.279 206 P C -0.432 176.867 177.300 -0.002 0.000 1.239 206 P CA -0.320 62.782 63.100 0.003 0.000 0.789 206 P CB 0.948 32.651 31.700 0.005 0.000 0.933 207 L N 3.949 125.177 121.223 0.008 0.000 2.276 207 L HA 0.367 4.705 4.340 -0.003 0.000 0.286 207 L C -0.201 176.670 176.870 0.003 0.000 1.061 207 L CA -0.850 53.994 54.840 0.008 0.000 0.807 207 L CB 0.506 42.579 42.059 0.022 0.000 1.177 207 L HN 0.331 nan 8.230 nan 0.000 0.429 208 L N 4.887 126.100 121.223 -0.017 0.000 2.322 208 L HA 0.615 4.954 4.340 -0.003 0.000 0.281 208 L C -0.417 176.441 176.870 -0.021 0.000 1.014 208 L CA -0.489 54.329 54.840 -0.037 0.000 0.815 208 L CB 1.766 43.765 42.059 -0.100 0.000 1.247 208 L HN 0.726 nan 8.230 nan 0.000 0.421 209 A N 6.815 129.635 122.820 -0.001 0.000 2.273 209 A HA 0.627 4.946 4.320 -0.003 0.000 0.315 209 A C -0.629 176.955 177.584 -0.000 0.000 1.256 209 A CA -0.505 51.547 52.037 0.025 0.000 0.851 209 A CB 0.456 19.487 19.000 0.052 0.000 1.172 209 A HN 0.680 nan 8.150 nan 0.000 0.508 210 I N 4.278 124.846 120.570 -0.002 0.000 2.328 210 I HA 0.299 4.468 4.170 -0.003 0.000 0.287 210 I C -0.555 175.638 176.117 0.127 0.000 1.012 210 I CA -0.094 61.177 61.300 -0.049 0.000 1.195 210 I CB 0.786 38.576 38.000 -0.350 0.000 1.350 210 I HN 0.483 nan 8.210 nan 0.000 0.464 211 L N 5.511 126.784 121.223 0.084 0.000 2.330 211 L HA 0.924 5.262 4.340 -0.003 0.000 0.271 211 L C 0.379 177.314 176.870 0.109 0.000 1.013 211 L CA -0.599 54.308 54.840 0.111 0.000 0.816 211 L CB 2.034 44.130 42.059 0.063 0.000 1.287 211 L HN 0.697 nan 8.230 nan 0.000 0.435 212 G N -0.425 108.450 108.800 0.125 0.000 2.623 212 G HA2 0.684 4.642 3.960 -0.003 0.000 0.290 212 G HA3 0.684 4.642 3.960 -0.003 0.000 0.290 212 G C -1.041 173.929 174.900 0.117 0.000 1.437 212 G CA -0.134 45.042 45.100 0.127 0.000 0.798 212 G HN 0.956 nan 8.290 nan 0.000 0.488 213 G N -1.789 107.088 108.800 0.129 0.000 2.348 213 G HA2 0.501 4.460 3.960 -0.003 0.000 0.606 213 G HA3 0.501 4.460 3.960 -0.003 0.000 0.606 213 G C 0.700 175.678 174.900 0.129 0.000 1.466 213 G CA 0.651 45.829 45.100 0.129 0.000 0.950 213 G HN 1.945 nan 8.290 nan 0.000 0.657 214 A N 0.759 123.659 122.820 0.133 0.000 1.865 214 A HA 0.152 4.470 4.320 -0.003 0.000 0.217 214 A C 1.494 179.142 177.584 0.105 0.000 1.191 214 A CA 2.087 54.200 52.037 0.128 0.000 0.623 214 A CB -0.331 18.742 19.000 0.122 0.000 0.826 214 A HN 0.750 nan 8.150 nan 0.000 0.444 215 K N -0.949 119.504 120.400 0.089 0.000 2.270 215 K HA 0.339 4.657 4.320 -0.003 0.000 0.276 215 K C 0.540 177.187 176.600 0.078 0.000 1.023 215 K CA 0.323 56.651 56.287 0.068 0.000 0.955 215 K CB 1.761 34.295 32.500 0.057 0.000 0.975 215 K HN 0.082 nan 8.250 nan 0.000 0.471 216 V N 1.726 121.677 119.914 0.061 0.000 3.635 216 V HA -0.095 4.023 4.120 -0.003 0.000 0.266 216 V C 1.501 177.627 176.094 0.054 0.000 1.316 216 V CA 1.275 63.633 62.300 0.097 0.000 1.060 216 V CB 0.315 32.216 31.823 0.131 0.000 0.820 216 V HN 0.905 nan 8.190 nan 0.000 0.447 217 S N 1.050 116.761 115.700 0.017 0.000 2.402 217 S HA -0.173 4.295 4.470 -0.003 0.000 0.229 217 S C 1.425 176.040 174.600 0.024 0.000 1.021 217 S CA 1.329 59.533 58.200 0.006 0.000 0.974 217 S CB -0.507 62.689 63.200 -0.007 0.000 0.800 217 S HN 0.834 nan 8.310 nan 0.000 0.484 218 D N 0.027 120.449 120.400 0.035 0.000 2.460 218 D HA 0.249 4.887 4.640 -0.003 0.000 0.229 218 D C 0.522 176.850 176.300 0.047 0.000 1.170 218 D CA -0.124 53.899 54.000 0.038 0.000 0.827 218 D CB 0.250 41.073 40.800 0.039 0.000 0.973 218 D HN 0.239 nan 8.370 nan 0.000 0.496 219 K N -0.409 120.024 120.400 0.056 0.000 2.554 219 K HA 0.354 4.672 4.320 -0.003 0.000 0.211 219 K C 1.698 178.341 176.600 0.071 0.000 1.226 219 K CA -0.170 56.157 56.287 0.067 0.000 1.025 219 K CB 0.551 33.101 32.500 0.083 0.000 1.021 219 K HN 0.014 nan 8.250 nan 0.000 0.600 220 I N 0.555 121.162 120.570 0.061 0.000 2.118 220 I HA -0.378 3.790 4.170 -0.003 0.000 0.241 220 I C 2.272 178.422 176.117 0.055 0.000 1.070 220 I CA 1.522 62.857 61.300 0.059 0.000 1.327 220 I CB -0.210 37.812 38.000 0.036 0.000 1.034 220 I HN 0.222 nan 8.210 nan 0.000 0.405 221 Q N 1.390 121.217 119.800 0.045 0.000 2.061 221 Q HA -0.209 4.129 4.340 -0.003 0.000 0.204 221 Q C 2.197 178.226 176.000 0.048 0.000 0.984 221 Q CA 1.816 57.644 55.803 0.041 0.000 0.846 221 Q CB -0.469 28.289 28.738 0.034 0.000 0.902 221 Q HN 0.531 nan 8.270 nan 0.000 0.421 222 L N -0.292 120.963 121.223 0.053 0.000 1.976 222 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 222 L C 2.262 179.172 176.870 0.067 0.000 1.071 222 L CA 1.871 56.746 54.840 0.059 0.000 0.746 222 L CB -0.564 41.532 42.059 0.063 0.000 0.890 222 L HN 0.422 nan 8.230 nan 0.000 0.432 223 I N 0.178 120.793 120.570 0.075 0.000 2.091 223 I HA -0.410 3.758 4.170 -0.003 0.000 0.239 223 I C 2.709 178.871 176.117 0.075 0.000 1.061 223 I CA 1.729 63.079 61.300 0.083 0.000 1.317 223 I CB -0.385 37.681 38.000 0.110 0.000 1.031 223 I HN 0.310 nan 8.210 nan 0.000 0.401 224 K N 0.491 120.932 120.400 0.070 0.000 1.991 224 K HA -0.260 4.058 4.320 -0.003 0.000 0.212 224 K C 1.891 178.524 176.600 0.054 0.000 1.049 224 K CA 1.971 58.294 56.287 0.060 0.000 0.932 224 K CB -0.572 31.958 32.500 0.050 0.000 0.717 224 K HN 0.394 nan 8.250 nan 0.000 0.441 225 N N 0.996 119.727 118.700 0.052 0.000 2.405 225 N HA -0.194 4.545 4.740 -0.003 0.000 0.189 225 N C 1.542 177.086 175.510 0.056 0.000 1.021 225 N CA 0.736 53.816 53.050 0.050 0.000 0.891 225 N CB 0.091 38.607 38.487 0.048 0.000 0.955 225 N HN 0.182 nan 8.380 nan 0.000 0.443 226 L N 0.139 121.398 121.223 0.061 0.000 2.221 226 L HA 0.059 4.397 4.340 -0.003 0.000 0.202 226 L C 2.282 179.186 176.870 0.058 0.000 1.074 226 L CA 0.081 54.960 54.840 0.064 0.000 0.795 226 L CB -0.210 41.892 42.059 0.072 0.000 0.960 226 L HN 0.109 nan 8.230 nan 0.000 0.458 227 L N 0.596 121.854 121.223 0.058 0.000 2.197 227 L HA -0.225 4.113 4.340 -0.003 0.000 0.215 227 L C 0.747 177.645 176.870 0.046 0.000 1.095 227 L CA 1.062 55.934 54.840 0.053 0.000 0.764 227 L CB -0.639 41.453 42.059 0.055 0.000 0.897 227 L HN 0.485 nan 8.230 nan 0.000 0.436 228 D N -0.338 120.089 120.400 0.044 0.000 3.168 228 D HA 0.074 4.712 4.640 -0.003 0.000 0.255 228 D C 0.675 176.999 176.300 0.039 0.000 1.314 228 D CA -0.184 53.839 54.000 0.038 0.000 0.900 228 D CB -0.008 40.813 40.800 0.034 0.000 1.072 228 D HN 0.532 nan 8.370 nan 0.000 0.487 229 K N -2.275 118.150 120.400 0.042 0.000 2.313 229 K HA 0.094 4.412 4.320 -0.003 0.000 0.159 229 K C -0.809 175.817 176.600 0.043 0.000 1.815 229 K CA -0.291 56.021 56.287 0.042 0.000 1.013 229 K CB 0.025 32.553 32.500 0.047 0.000 1.728 229 K HN 0.012 nan 8.250 nan 0.000 0.502 230 V N 1.390 121.332 119.914 0.046 0.000 3.103 230 V HA 0.300 4.418 4.120 -0.003 0.000 0.318 230 V C 0.078 176.200 176.094 0.047 0.000 1.114 230 V CA -0.665 61.663 62.300 0.046 0.000 1.020 230 V CB 1.884 33.739 31.823 0.053 0.000 1.085 230 V HN 0.168 nan 8.190 nan 0.000 0.446 231 D N 0.182 120.610 120.400 0.048 0.000 2.394 231 D HA 0.165 4.803 4.640 -0.003 0.000 0.226 231 D C 0.579 176.932 176.300 0.088 0.000 0.990 231 D CA 0.448 54.481 54.000 0.056 0.000 0.902 231 D CB 0.880 41.707 40.800 0.045 0.000 1.038 231 D HN 0.428 nan 8.370 nan 0.000 0.499 235 I N 5.191 125.736 120.570 -0.041 0.000 2.330 235 I HA 0.681 4.849 4.170 -0.003 0.000 0.289 235 I C 0.590 176.659 176.117 -0.081 0.000 1.001 235 I CA -0.068 61.145 61.300 -0.145 0.000 1.193 235 I CB 1.624 39.361 38.000 -0.438 0.000 1.345 235 I HN 0.669 nan 8.210 nan 0.000 0.461 236 G N 2.837 111.628 108.800 -0.015 0.000 2.798 236 G HA2 0.588 4.546 3.960 -0.003 0.000 0.286 236 G HA3 0.588 4.546 3.960 -0.003 0.000 0.286 236 G C -0.075 174.858 174.900 0.055 0.000 1.389 236 G CA -0.603 44.520 45.100 0.037 0.000 0.894 236 G HN 0.880 nan 8.290 nan 0.000 0.488 237 G N -1.053 107.796 108.800 0.081 0.000 2.415 237 G HA2 0.503 4.461 3.960 -0.003 0.000 0.283 237 G HA3 0.503 4.461 3.960 -0.003 0.000 0.283 237 G C 1.104 176.091 174.900 0.144 0.000 1.014 237 G CA 1.019 46.198 45.100 0.132 0.000 1.323 237 G HN 2.777 nan 8.290 nan 0.000 0.502 241 Y N 2.209 122.579 120.300 0.117 0.000 2.114 241 Y HA -0.218 4.330 4.550 -0.003 0.000 0.282 241 Y C 2.898 178.894 175.900 0.161 0.000 1.165 241 Y CA 2.427 60.566 58.100 0.064 0.000 1.148 241 Y CB -1.304 37.149 38.460 -0.011 0.000 0.972 241 Y HN 0.355 nan 8.280 nan 0.000 0.504 242 T N 0.177 114.884 114.554 0.254 0.000 2.720 242 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 242 T C 1.722 176.469 174.700 0.077 0.000 1.037 242 T CA 1.684 63.806 62.100 0.038 0.000 1.144 242 T CB -0.772 67.959 68.868 -0.229 0.000 0.864 242 T HN 0.203 nan 8.240 nan 0.000 0.444 243 F N 1.492 121.458 119.950 0.026 0.000 2.113 243 F HA -0.037 4.488 4.527 -0.003 0.000 0.297 243 F C 2.486 178.332 175.800 0.077 0.000 1.103 243 F CA 0.807 58.830 58.000 0.039 0.000 1.248 243 F CB -0.167 38.847 39.000 0.025 0.000 0.999 243 F HN -0.096 nan 8.300 nan 0.000 0.475 244 K N 0.468 121.045 120.400 0.295 0.000 2.209 244 K HA -0.177 4.141 4.320 -0.003 0.000 0.204 244 K C 1.887 178.605 176.600 0.196 0.000 1.048 244 K CA 1.044 57.469 56.287 0.230 0.000 0.940 244 K CB -0.356 32.287 32.500 0.239 0.000 0.729 244 K HN 0.305 nan 8.250 nan 0.000 0.451 245 K N 0.732 121.263 120.400 0.219 0.000 2.128 245 K HA -0.007 4.311 4.320 -0.003 0.000 0.202 245 K C 1.962 178.656 176.600 0.156 0.000 1.050 245 K CA 0.422 56.827 56.287 0.197 0.000 0.966 245 K CB 0.294 32.968 32.500 0.289 0.000 0.759 245 K HN -0.178 nan 8.250 nan 0.000 0.454 246 V N 1.805 121.810 119.914 0.151 0.000 2.427 246 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 246 V C 2.131 178.261 176.094 0.060 0.000 1.051 246 V CA 1.395 63.744 62.300 0.082 0.000 1.048 246 V CB -0.222 31.597 31.823 -0.008 0.000 0.666 246 V HN 0.308 nan 8.190 nan 0.000 0.456 247 L N -0.360 120.912 121.223 0.082 0.000 2.298 247 L HA 0.142 4.480 4.340 -0.003 0.000 0.209 247 L C 1.580 178.496 176.870 0.076 0.000 1.084 247 L CA 0.805 55.692 54.840 0.078 0.000 0.816 247 L CB -0.236 41.888 42.059 0.109 0.000 0.967 247 L HN 0.363 nan 8.230 nan 0.000 0.460 248 N N -0.591 118.164 118.700 0.092 0.000 2.171 248 N HA 0.063 4.801 4.740 -0.003 0.000 0.212 248 N C -0.198 175.356 175.510 0.074 0.000 1.184 248 N CA -0.039 53.060 53.050 0.081 0.000 0.888 248 N CB 0.435 38.980 38.487 0.098 0.000 1.038 248 N HN 0.137 nan 8.380 nan 0.000 0.517 252 I N 1.141 121.708 120.570 -0.005 0.000 2.830 252 I HA -0.040 4.129 4.170 -0.003 0.000 0.263 252 I C 1.027 177.084 176.117 -0.100 0.000 1.230 252 I CA 1.879 63.157 61.300 -0.036 0.000 1.480 252 I CB -0.049 37.962 38.000 0.018 0.000 1.095 252 I HN 0.866 nan 8.210 nan 0.000 0.455 253 G N 0.399 109.161 108.800 -0.062 0.000 2.536 253 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.280 253 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.280 253 G C 0.635 175.491 174.900 -0.073 0.000 1.152 253 G CA 0.376 45.450 45.100 -0.045 0.000 0.970 253 G HN 0.215 nan 8.290 nan 0.000 0.549 254 T N 1.891 116.393 114.554 -0.088 0.000 3.086 254 T HA 0.444 4.792 4.350 -0.003 0.000 0.250 254 T C 1.397 175.991 174.700 -0.177 0.000 1.074 254 T CA 1.059 63.094 62.100 -0.109 0.000 0.988 254 T CB -0.161 68.644 68.868 -0.104 0.000 0.988 254 T HN 0.709 nan 8.240 nan 0.000 0.530 255 S N 1.503 117.035 115.700 -0.280 0.000 2.553 255 S HA 0.108 4.577 4.470 -0.003 0.000 0.271 255 S C 0.377 174.840 174.600 -0.228 0.000 1.362 255 S CA -0.212 57.710 58.200 -0.463 0.000 1.010 255 S CB 0.197 62.823 63.200 -0.958 0.000 0.865 255 S HN 0.363 nan 8.310 nan 0.000 0.543 256 L N 1.931 123.037 121.223 -0.196 0.000 2.499 256 L HA 0.194 4.532 4.340 -0.003 0.000 0.273 256 L C -0.345 176.620 176.870 0.159 0.000 1.195 256 L CA 0.305 55.149 54.840 0.007 0.000 0.882 256 L CB -0.052 42.031 42.059 0.040 0.000 1.133 256 L HN 0.554 nan 8.230 nan 0.000 0.483 257 F N 3.484 123.437 119.950 0.006 0.000 2.507 257 F HA 0.257 4.782 4.527 -0.003 0.000 0.328 257 F C -0.135 175.686 175.800 0.035 0.000 1.136 257 F CA -0.926 57.094 58.000 0.032 0.000 0.930 257 F CB 1.264 40.270 39.000 0.010 0.000 1.166 257 F HN 0.326 nan 8.300 nan 0.000 0.436 258 D N 5.152 125.244 120.400 -0.514 0.000 2.422 258 D HA 0.110 4.748 4.640 -0.003 0.000 0.227 258 D C 0.908 176.934 176.300 -0.458 0.000 1.190 258 D CA 0.312 54.109 54.000 -0.339 0.000 0.905 258 D CB 0.974 41.641 40.800 -0.222 0.000 1.034 258 D HN 0.751 nan 8.370 nan 0.000 0.507 259 E N 2.242 122.384 120.200 -0.097 0.000 2.033 259 E HA -0.228 4.121 4.350 -0.003 0.000 0.199 259 E C 1.924 178.502 176.600 -0.037 0.000 1.011 259 E CA 1.919 58.354 56.400 0.059 0.000 0.815 259 E CB 0.072 29.864 29.700 0.153 0.000 0.755 259 E HN 0.607 nan 8.360 nan 0.000 0.451 260 A N 0.499 123.296 122.820 -0.038 0.000 1.873 260 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 260 A C 2.465 180.000 177.584 -0.083 0.000 1.193 260 A CA 2.053 54.066 52.037 -0.039 0.000 0.629 260 A CB -1.446 17.541 19.000 -0.022 0.000 0.826 260 A HN 0.411 nan 8.150 nan 0.000 0.447 261 G N -0.279 108.443 108.800 -0.130 0.000 2.448 261 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.219 261 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.219 261 G C 1.833 176.589 174.900 -0.240 0.000 1.127 261 G CA 1.671 46.673 45.100 -0.163 0.000 0.766 261 G HN 0.988 nan 8.290 nan 0.000 0.552 262 S N 0.206 115.726 115.700 -0.300 0.000 2.493 262 S HA -0.061 4.407 4.470 -0.003 0.000 0.243 262 S C 1.924 176.443 174.600 -0.136 0.000 0.991 262 S CA 1.528 59.568 58.200 -0.267 0.000 0.957 262 S CB -0.184 62.911 63.200 -0.175 0.000 0.756 262 S HN 0.473 nan 8.310 nan 0.000 0.521 263 K N -0.357 119.979 120.400 -0.106 0.000 2.379 263 K HA 0.328 4.646 4.320 -0.003 0.000 0.194 263 K C 0.522 177.076 176.600 -0.076 0.000 1.031 263 K CA 0.216 56.465 56.287 -0.064 0.000 1.037 263 K CB 0.097 32.578 32.500 -0.031 0.000 0.824 263 K HN 0.327 nan 8.250 nan 0.000 0.516 264 I N 0.025 120.528 120.570 -0.110 0.000 4.018 264 I HA -0.049 4.119 4.170 -0.003 0.000 0.337 264 I C 1.291 177.323 176.117 -0.142 0.000 1.327 264 I CA 0.392 61.637 61.300 -0.091 0.000 1.100 264 I CB 0.711 38.675 38.000 -0.060 0.000 1.025 264 I HN -0.179 nan 8.210 nan 0.000 0.396 265 V N 0.795 120.563 119.914 -0.243 0.000 2.427 265 V HA -0.159 3.959 4.120 -0.003 0.000 0.248 265 V C 2.510 178.511 176.094 -0.155 0.000 1.051 265 V CA 2.100 64.182 62.300 -0.364 0.000 1.048 265 V CB -1.197 30.310 31.823 -0.528 0.000 0.666 265 V HN 0.539 nan 8.190 nan 0.000 0.456 266 G N -0.261 108.483 108.800 -0.093 0.000 2.433 266 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 266 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 266 G C 1.413 176.305 174.900 -0.014 0.000 1.186 266 G CA 0.906 45.983 45.100 -0.038 0.000 0.779 266 G HN 0.556 nan 8.290 nan 0.000 0.543 267 E N 0.156 120.347 120.200 -0.016 0.000 2.070 267 E HA -0.091 4.257 4.350 -0.003 0.000 0.197 267 E C 1.258 177.872 176.600 0.023 0.000 1.004 267 E CA 0.313 56.715 56.400 0.004 0.000 0.805 267 E CB -0.168 29.533 29.700 0.002 0.000 0.744 267 E HN 0.446 nan 8.360 nan 0.000 0.451 271 K N 0.976 121.396 120.400 0.033 0.000 2.097 271 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 271 K C 1.850 178.471 176.600 0.035 0.000 1.049 271 K CA 1.435 57.742 56.287 0.033 0.000 0.933 271 K CB -0.106 32.417 32.500 0.038 0.000 0.717 271 K HN 0.170 nan 8.250 nan 0.000 0.442 272 A N 1.775 124.621 122.820 0.042 0.000 1.877 272 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 272 A C 2.081 179.679 177.584 0.023 0.000 1.186 272 A CA 1.808 53.868 52.037 0.038 0.000 0.620 272 A CB -0.535 18.493 19.000 0.046 0.000 0.822 272 A HN 0.362 nan 8.150 nan 0.000 0.443 273 K N -0.383 120.029 120.400 0.019 0.000 2.026 273 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 273 K C 2.219 178.826 176.600 0.012 0.000 1.048 273 K CA 1.296 57.589 56.287 0.010 0.000 0.929 273 K CB -0.363 32.142 32.500 0.009 0.000 0.713 273 K HN 0.362 nan 8.250 nan 0.000 0.439 274 A N 1.658 124.487 122.820 0.016 0.000 1.883 274 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 274 A C 1.815 179.409 177.584 0.017 0.000 1.186 274 A CA 1.561 53.607 52.037 0.015 0.000 0.624 274 A CB -0.328 18.682 19.000 0.017 0.000 0.822 274 A HN 0.195 nan 8.150 nan 0.000 0.444 275 K N -0.631 119.781 120.400 0.021 0.000 2.525 275 K HA -0.032 4.286 4.320 -0.003 0.000 0.192 275 K C 0.250 176.863 176.600 0.021 0.000 1.029 275 K CA 0.551 56.852 56.287 0.022 0.000 1.029 275 K CB -0.578 31.939 32.500 0.028 0.000 0.814 275 K HN 0.590 nan 8.250 nan 0.000 0.503 276 N N 0.229 118.939 118.700 0.017 0.000 2.740 276 N HA -0.166 4.573 4.740 -0.003 0.000 0.248 276 N C -1.337 174.185 175.510 0.019 0.000 1.062 276 N CA 0.342 53.400 53.050 0.014 0.000 0.704 276 N CB -1.127 37.369 38.487 0.015 0.000 0.968 276 N HN -0.125 nan 8.380 nan 0.000 0.547 277 V N 1.180 121.106 119.914 0.020 0.000 2.483 277 V HA 0.297 4.415 4.120 -0.003 0.000 0.295 277 V C 0.574 176.673 176.094 0.008 0.000 1.035 277 V CA -0.590 61.729 62.300 0.031 0.000 0.896 277 V CB 1.778 33.625 31.823 0.040 0.000 0.986 277 V HN 0.198 nan 8.190 nan 0.000 0.447 278 Q N 4.137 123.950 119.800 0.021 0.000 2.288 278 Q HA 0.432 4.770 4.340 -0.003 0.000 0.258 278 Q C -0.863 175.047 176.000 -0.151 0.000 0.957 278 Q CA -0.412 55.331 55.803 -0.100 0.000 0.919 278 Q CB 1.428 30.120 28.738 -0.076 0.000 1.185 278 Q HN 0.471 nan 8.270 nan 0.000 0.408 279 I N 3.170 123.573 120.570 -0.279 0.000 2.353 279 I HA 0.296 4.464 4.170 -0.003 0.000 0.293 279 I C -0.428 175.427 176.117 -0.436 0.000 0.992 279 I CA -0.412 60.769 61.300 -0.199 0.000 1.268 279 I CB 0.329 38.264 38.000 -0.110 0.000 1.387 279 I HN 0.506 nan 8.210 nan 0.000 0.478 280 F N 6.717 126.642 119.950 -0.041 0.000 2.427 280 F HA 0.554 5.079 4.527 -0.003 0.000 0.348 280 F C -0.057 175.716 175.800 -0.046 0.000 1.125 280 F CA -0.485 57.497 58.000 -0.030 0.000 0.989 280 F CB 1.266 40.261 39.000 -0.008 0.000 1.165 280 F HN 0.131 nan 8.300 nan 0.000 0.442 281 L N 4.967 126.230 121.223 0.066 0.000 2.354 281 L HA 0.618 4.957 4.340 -0.003 0.000 0.269 281 L C -2.203 174.672 176.870 0.009 0.000 1.005 281 L CA -2.223 52.633 54.840 0.025 0.000 0.819 281 L CB 1.976 44.033 42.059 -0.002 0.000 1.311 281 L HN 0.350 nan 8.230 nan 0.000 0.423 282 P HA -0.026 nan 4.420 nan 0.000 0.266 282 P C 0.221 177.337 177.300 -0.308 0.000 1.195 282 P CA -0.031 62.967 63.100 -0.171 0.000 0.768 282 P CB 1.095 32.715 31.700 -0.133 0.000 0.838 283 V N -1.795 117.876 119.914 -0.405 0.000 3.528 283 V HA 0.288 4.406 4.120 -0.003 0.000 0.294 283 V C -0.128 175.667 176.094 -0.498 0.000 1.404 283 V CA 0.054 62.152 62.300 -0.337 0.000 1.065 283 V CB -0.362 31.358 31.823 -0.170 0.000 0.904 283 V HN 0.625 nan 8.190 nan 0.000 0.435 284 D N -0.134 119.740 120.400 -0.877 0.000 2.663 284 D HA 0.543 5.181 4.640 -0.003 0.000 0.233 284 D C -1.206 174.569 176.300 -0.875 0.000 1.240 284 D CA -0.375 53.224 54.000 -0.668 0.000 0.774 284 D CB 1.550 42.222 40.800 -0.213 0.000 1.443 284 D HN 0.067 nan 8.370 nan 0.000 0.441 285 F N -1.031 119.041 119.950 0.204 0.000 2.631 285 F HA 0.471 4.997 4.527 -0.003 0.000 0.308 285 F C 0.181 176.113 175.800 0.221 0.000 1.097 285 F CA -1.135 57.010 58.000 0.242 0.000 0.952 285 F CB 1.807 40.977 39.000 0.283 0.000 1.307 285 F HN 0.264 nan 8.300 nan 0.000 0.450 286 K N 3.402 124.014 120.400 0.354 0.000 2.276 286 K HA 0.688 5.007 4.320 -0.003 0.000 0.283 286 K C -0.932 175.734 176.600 0.109 0.000 1.044 286 K CA -0.339 55.885 56.287 -0.104 0.000 0.944 286 K CB 0.680 33.128 32.500 -0.087 0.000 1.012 286 K HN 0.783 nan 8.250 nan 0.000 0.472 287 I N 0.383 120.995 120.570 0.071 0.000 2.646 287 I HA 0.704 4.873 4.170 -0.003 0.000 0.299 287 I C -0.953 175.370 176.117 0.343 0.000 1.036 287 I CA -0.981 60.434 61.300 0.192 0.000 1.074 287 I CB 2.288 40.450 38.000 0.270 0.000 1.258 287 I HN 0.566 nan 8.210 nan 0.000 0.430 288 A N 3.193 126.090 122.820 0.128 0.000 2.356 288 A HA 0.579 4.897 4.320 -0.003 0.000 0.323 288 A C -0.257 176.885 177.584 -0.737 0.000 1.119 288 A CA -0.495 51.475 52.037 -0.111 0.000 0.790 288 A CB 1.224 20.177 19.000 -0.079 0.000 1.273 288 A HN 0.882 nan 8.150 nan 0.000 0.452 289 D N 0.377 120.011 120.400 -1.277 0.000 2.319 289 D HA 0.067 4.705 4.640 -0.003 0.000 0.230 289 D C 0.092 175.983 176.300 -0.682 0.000 1.094 289 D CA 0.121 53.175 54.000 -1.576 0.000 0.856 289 D CB -0.032 39.923 40.800 -1.408 0.000 0.915 289 D HN 0.452 nan 8.370 nan 0.000 0.517 290 N N -0.152 118.297 118.700 -0.418 0.000 2.846 290 N HA -0.019 4.720 4.740 -0.003 0.000 0.248 290 N C -1.671 173.802 175.510 -0.062 0.000 1.097 290 N CA -0.569 52.361 53.050 -0.199 0.000 1.013 290 N CB 0.398 38.799 38.487 -0.144 0.000 1.686 290 N HN 0.011 nan 8.380 nan 0.000 0.520 291 F N 3.349 123.188 119.950 -0.185 0.000 2.613 291 F HA 0.101 4.627 4.527 -0.002 0.000 0.341 291 F C -0.279 175.459 175.800 -0.103 0.000 1.288 291 F CA 0.074 57.968 58.000 -0.177 0.000 1.103 291 F CB -0.166 38.743 39.000 -0.153 0.000 1.423 291 F HN 0.615 nan 8.300 nan 0.000 0.651 292 D N 2.728 123.315 120.400 0.311 0.000 2.721 292 D HA 0.066 4.704 4.640 -0.003 0.000 0.221 292 D C -1.432 175.061 176.300 0.322 0.000 1.208 292 D CA -0.764 53.352 54.000 0.194 0.000 0.755 292 D CB 0.580 41.418 40.800 0.064 0.000 1.732 292 D HN 0.332 nan 8.370 nan 0.000 0.490 293 N N 2.281 121.161 118.700 0.301 0.000 2.353 293 N HA 0.152 4.890 4.740 -0.003 0.000 0.248 293 N C -0.333 175.258 175.510 0.136 0.000 1.240 293 N CA 0.808 54.017 53.050 0.265 0.000 0.862 293 N CB 0.292 38.856 38.487 0.127 0.000 1.086 293 N HN 0.709 nan 8.380 nan 0.000 0.453 294 N N 0.728 119.460 118.700 0.055 0.000 2.663 294 N HA -0.193 4.545 4.740 -0.003 0.000 0.263 294 N C -2.075 173.474 175.510 0.065 0.000 1.109 294 N CA 0.991 54.060 53.050 0.032 0.000 0.701 294 N CB -1.111 37.387 38.487 0.019 0.000 0.879 294 N HN 0.691 nan 8.380 nan 0.000 0.550 295 A N 1.656 124.533 122.820 0.095 0.000 2.515 295 A HA 0.683 5.001 4.320 -0.003 0.000 0.298 295 A C -0.367 177.255 177.584 0.063 0.000 1.059 295 A CA -0.774 51.300 52.037 0.061 0.000 0.698 295 A CB 0.751 19.787 19.000 0.059 0.000 1.289 295 A HN 0.470 nan 8.150 nan 0.000 0.404 296 N N 1.505 120.224 118.700 0.033 0.000 2.292 296 N HA 0.296 5.034 4.740 -0.003 0.000 0.258 296 N C 0.062 175.687 175.510 0.192 0.000 1.261 296 N CA 1.471 54.589 53.050 0.113 0.000 0.845 296 N CB 0.260 38.838 38.487 0.151 0.000 1.064 296 N HN 0.736 nan 8.380 nan 0.000 0.471 297 T N -1.498 113.198 114.554 0.238 0.000 2.916 297 T HA 0.699 5.048 4.350 -0.003 0.000 0.305 297 T C -0.633 174.157 174.700 0.149 0.000 1.119 297 T CA -1.141 61.118 62.100 0.265 0.000 1.008 297 T CB 2.207 71.154 68.868 0.131 0.000 1.129 297 T HN 0.626 nan 8.240 nan 0.000 0.480 298 K N 0.785 121.224 120.400 0.065 0.000 2.430 298 K HA 0.784 5.102 4.320 -0.003 0.000 0.268 298 K C -1.756 174.667 176.600 -0.295 0.000 1.043 298 K CA -1.182 55.064 56.287 -0.068 0.000 0.899 298 K CB 1.484 33.947 32.500 -0.062 0.000 1.472 298 K HN 0.452 nan 8.250 nan 0.000 0.451 299 F N 0.452 120.448 119.950 0.078 0.000 2.522 299 F HA 0.575 5.101 4.527 -0.003 0.000 0.324 299 F C -0.163 175.673 175.800 0.060 0.000 1.077 299 F CA -0.613 57.444 58.000 0.094 0.000 0.944 299 F CB 2.386 41.427 39.000 0.068 0.000 1.175 299 F HN 0.466 nan 8.300 nan 0.000 0.468 300 V N -1.714 118.364 119.914 0.273 0.000 3.206 300 V HA 0.848 4.966 4.120 -0.003 0.000 0.305 300 V C -0.567 175.646 176.094 0.199 0.000 1.257 300 V CA -0.976 61.435 62.300 0.185 0.000 1.057 300 V CB 1.446 33.348 31.823 0.131 0.000 1.075 300 V HN 0.815 nan 8.190 nan 0.000 0.443 301 T N -1.174 113.461 114.554 0.135 0.000 2.927 301 T HA 0.405 4.753 4.350 -0.003 0.000 0.281 301 T C 0.705 175.520 174.700 0.192 0.000 0.998 301 T CA 0.260 62.414 62.100 0.089 0.000 1.019 301 T CB 1.333 70.225 68.868 0.040 0.000 1.061 301 T HN 0.990 nan 8.240 nan 0.000 0.518 302 D N 0.039 120.543 120.400 0.173 0.000 2.218 302 D HA -0.181 4.458 4.640 -0.003 0.000 0.204 302 D C 1.497 177.910 176.300 0.188 0.000 0.976 302 D CA 1.040 55.228 54.000 0.314 0.000 0.853 302 D CB -0.218 40.728 40.800 0.244 0.000 0.939 302 D HN 0.632 nan 8.370 nan 0.000 0.481 303 E N 1.150 121.417 120.200 0.112 0.000 2.046 303 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 303 E C 1.934 178.575 176.600 0.069 0.000 0.982 303 E CA 1.179 57.624 56.400 0.075 0.000 0.800 303 E CB -0.171 29.556 29.700 0.045 0.000 0.756 303 E HN 0.419 nan 8.360 nan 0.000 0.449 304 E N -0.265 119.977 120.200 0.070 0.000 2.077 304 E HA 0.046 4.395 4.350 -0.003 0.000 0.193 304 E C 0.751 177.385 176.600 0.055 0.000 0.989 304 E CA 0.710 57.140 56.400 0.050 0.000 0.800 304 E CB -0.281 29.447 29.700 0.046 0.000 0.746 304 E HN 0.354 nan 8.360 nan 0.000 0.452 305 G N 0.660 109.521 108.800 0.101 0.000 2.733 305 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.686 305 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.686 305 G C -0.436 174.493 174.900 0.050 0.000 1.373 305 G CA -0.511 44.643 45.100 0.090 0.000 0.838 305 G HN 0.142 nan 8.290 nan 0.000 0.588 306 I N 3.445 124.031 120.570 0.027 0.000 2.352 306 I HA 0.254 4.423 4.170 -0.003 0.000 0.290 306 I C -0.951 175.155 176.117 -0.019 0.000 1.036 306 I CA -1.745 59.553 61.300 -0.004 0.000 1.336 306 I CB 1.221 39.210 38.000 -0.017 0.000 1.407 306 I HN 0.426 nan 8.210 nan 0.000 0.497 307 P HA -0.025 nan 4.420 nan 0.000 0.272 307 P C -0.578 176.769 177.300 0.078 0.000 1.248 307 P CA -0.169 62.892 63.100 -0.065 0.000 0.799 307 P CB 0.651 32.200 31.700 -0.252 0.000 0.997 308 D N 0.746 121.197 120.400 0.086 0.000 2.382 308 D HA -0.019 4.620 4.640 -0.003 0.000 0.240 308 D C 0.749 177.177 176.300 0.214 0.000 1.146 308 D CA 0.468 54.532 54.000 0.108 0.000 0.897 308 D CB -0.136 40.702 40.800 0.063 0.000 1.197 308 D HN 0.371 nan 8.370 nan 0.000 0.432 309 N N 0.571 119.337 118.700 0.111 0.000 2.735 309 N HA -0.243 4.495 4.740 -0.003 0.000 0.248 309 N C -0.931 174.576 175.510 -0.006 0.000 1.083 309 N CA 0.882 53.959 53.050 0.046 0.000 0.703 309 N CB -1.160 37.352 38.487 0.042 0.000 1.005 309 N HN 0.476 nan 8.380 nan 0.000 0.550 313 L N 0.091 121.231 121.223 -0.139 0.000 3.217 313 L HA 0.430 4.768 4.340 -0.003 0.000 0.288 313 L C -0.086 176.860 176.870 0.127 0.000 1.202 313 L CA 0.034 54.727 54.840 -0.244 0.000 1.027 313 L CB 1.147 42.629 42.059 -0.962 0.000 1.427 313 L HN 0.557 nan 8.230 nan 0.000 0.600 314 D N -0.384 120.212 120.400 0.327 0.000 2.694 314 D HA 0.486 5.124 4.640 -0.003 0.000 0.260 314 D C -0.991 175.554 176.300 0.408 0.000 1.250 314 D CA -0.215 54.019 54.000 0.388 0.000 0.763 314 D CB 1.619 42.686 40.800 0.446 0.000 1.311 314 D HN 0.016 nan 8.370 nan 0.000 0.420 315 A N 0.640 123.659 122.820 0.331 0.000 2.477 315 A HA 0.594 4.913 4.320 -0.003 0.000 0.246 315 A C 0.929 178.638 177.584 0.210 0.000 1.078 315 A CA 0.492 52.661 52.037 0.220 0.000 0.770 315 A CB 0.020 19.090 19.000 0.116 0.000 1.011 315 A HN 0.522 nan 8.150 nan 0.000 0.494 316 G N 1.502 110.374 108.800 0.120 0.000 2.634 316 G HA2 0.414 4.372 3.960 -0.003 0.000 0.255 316 G HA3 0.414 4.372 3.960 -0.003 0.000 0.255 316 G C -1.010 173.886 174.900 -0.006 0.000 1.205 316 G CA -0.524 44.695 45.100 0.198 0.000 0.884 316 G HN 0.530 nan 8.290 nan 0.000 0.549 317 P HA -0.112 nan 4.420 nan 0.000 0.218 317 P C 1.397 178.594 177.300 -0.171 0.000 1.149 317 P CA 1.139 64.144 63.100 -0.158 0.000 0.817 317 P CB 0.226 31.777 31.700 -0.247 0.000 0.785 318 K N 0.334 120.630 120.400 -0.173 0.000 2.097 318 K HA -0.051 4.267 4.320 -0.003 0.000 0.206 318 K C 2.025 178.494 176.600 -0.219 0.000 1.049 318 K CA 1.490 57.676 56.287 -0.167 0.000 0.933 318 K CB -0.124 32.289 32.500 -0.144 0.000 0.717 318 K HN 0.011 nan 8.250 nan 0.000 0.442 319 S N 0.696 116.225 115.700 -0.286 0.000 2.446 319 S HA 0.061 4.529 4.470 -0.003 0.000 0.225 319 S C 1.697 175.853 174.600 -0.741 0.000 1.016 319 S CA 0.565 58.508 58.200 -0.428 0.000 0.943 319 S CB -0.002 62.950 63.200 -0.413 0.000 0.786 319 S HN 0.279 nan 8.310 nan 0.000 0.508 320 I N 1.295 121.542 120.570 -0.538 0.000 2.928 320 I HA -0.029 4.139 4.170 -0.003 0.000 0.266 320 I C 2.434 178.396 176.117 -0.257 0.000 1.234 320 I CA 0.884 61.877 61.300 -0.511 0.000 1.483 320 I CB -0.101 37.826 38.000 -0.122 0.000 1.097 320 I HN 0.210 nan 8.210 nan 0.000 0.455 321 E N 1.344 121.412 120.200 -0.220 0.000 2.190 321 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 321 E C 1.797 178.329 176.600 -0.114 0.000 0.978 321 E CA 0.823 57.152 56.400 -0.118 0.000 0.839 321 E CB -0.151 29.487 29.700 -0.105 0.000 0.787 321 E HN 0.175 nan 8.360 nan 0.000 0.473 322 N N -0.289 118.299 118.700 -0.187 0.000 2.609 322 N HA -0.123 4.616 4.740 -0.003 0.000 0.190 322 N C 0.488 175.958 175.510 -0.067 0.000 1.157 322 N CA 0.486 53.458 53.050 -0.130 0.000 0.918 322 N CB 0.020 38.415 38.487 -0.153 0.000 0.978 322 N HN 0.229 nan 8.380 nan 0.000 0.448 323 Y N 1.231 121.462 120.300 -0.115 0.000 2.206 323 Y HA 0.031 4.580 4.550 -0.003 0.000 0.292 323 Y C 2.178 177.973 175.900 -0.175 0.000 1.123 323 Y CA 0.493 58.494 58.100 -0.166 0.000 1.142 323 Y CB -0.353 38.014 38.460 -0.155 0.000 1.006 323 Y HN -0.055 nan 8.280 nan 0.000 0.518 324 K N 0.451 120.879 120.400 0.047 0.000 2.049 324 K HA -0.285 4.033 4.320 -0.003 0.000 0.219 324 K C 1.540 178.104 176.600 -0.060 0.000 1.056 324 K CA 2.403 58.676 56.287 -0.023 0.000 0.946 324 K CB -0.540 31.946 32.500 -0.023 0.000 0.723 324 K HN 0.325 nan 8.250 nan 0.000 0.453 325 D N 0.323 120.687 120.400 -0.060 0.000 2.092 325 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 325 D C 1.964 178.186 176.300 -0.129 0.000 0.994 325 D CA 1.427 55.382 54.000 -0.076 0.000 0.828 325 D CB -0.371 40.398 40.800 -0.052 0.000 0.963 325 D HN -0.024 nan 8.370 nan 0.000 0.450 326 V N 0.789 120.575 119.914 -0.213 0.000 2.287 326 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 326 V C 2.342 178.275 176.094 -0.269 0.000 1.053 326 V CA 1.428 63.510 62.300 -0.362 0.000 1.027 326 V CB -0.560 30.852 31.823 -0.684 0.000 0.646 326 V HN 0.239 nan 8.190 nan 0.000 0.447 327 I N -0.443 119.989 120.570 -0.230 0.000 2.193 327 I HA -0.164 4.004 4.170 -0.003 0.000 0.240 327 I C 2.195 178.224 176.117 -0.146 0.000 1.084 327 I CA 1.403 62.576 61.300 -0.210 0.000 1.365 327 I CB -0.304 37.547 38.000 -0.249 0.000 1.064 327 I HN 0.217 nan 8.210 nan 0.000 0.410 328 L N 0.245 121.398 121.223 -0.116 0.000 2.450 328 L HA -0.125 4.213 4.340 -0.003 0.000 0.224 328 L C 1.696 178.525 176.870 -0.069 0.000 1.149 328 L CA 0.962 55.752 54.840 -0.083 0.000 0.816 328 L CB -0.754 41.265 42.059 -0.065 0.000 0.932 328 L HN 0.269 nan 8.230 nan 0.000 0.449 329 T N -2.106 112.401 114.554 -0.078 0.000 3.069 329 T HA 0.123 4.471 4.350 -0.003 0.000 0.252 329 T C 0.839 175.504 174.700 -0.058 0.000 1.053 329 T CA -0.040 62.024 62.100 -0.059 0.000 0.964 329 T CB 0.299 69.133 68.868 -0.056 0.000 1.005 329 T HN 0.088 nan 8.240 nan 0.000 0.532 330 S N 1.314 116.970 115.700 -0.074 0.000 2.646 330 S HA 0.375 4.843 4.470 -0.003 0.000 0.276 330 S C 0.951 175.524 174.600 -0.045 0.000 1.222 330 S CA -0.799 57.364 58.200 -0.062 0.000 1.014 330 S CB 1.467 64.616 63.200 -0.084 0.000 0.991 330 S HN 0.007 nan 8.310 nan 0.000 0.533 331 K N 0.725 121.106 120.400 -0.031 0.000 2.276 331 K HA 0.148 4.466 4.320 -0.003 0.000 0.198 331 K C 0.826 177.416 176.600 -0.017 0.000 1.052 331 K CA 0.611 56.885 56.287 -0.021 0.000 0.984 331 K CB 0.348 32.840 32.500 -0.013 0.000 0.836 331 K HN 0.659 nan 8.250 nan 0.000 0.490 332 T N 0.052 114.596 114.554 -0.017 0.000 2.893 332 T HA 0.547 4.895 4.350 -0.003 0.000 0.293 332 T C -1.527 173.162 174.700 -0.019 0.000 1.027 332 T CA -0.608 61.486 62.100 -0.010 0.000 0.988 332 T CB 1.491 70.361 68.868 0.002 0.000 1.043 332 T HN -0.235 nan 8.240 nan 0.000 0.461 333 V N 5.708 125.611 119.914 -0.018 0.000 2.623 333 V HA 0.522 4.640 4.120 -0.003 0.000 0.304 333 V C -0.575 175.527 176.094 0.014 0.000 1.054 333 V CA -0.791 61.497 62.300 -0.020 0.000 0.882 333 V CB 1.790 33.580 31.823 -0.055 0.000 1.002 333 V HN 0.859 nan 8.190 nan 0.000 0.424 334 I N 4.386 124.979 120.570 0.039 0.000 2.359 334 I HA 0.341 4.509 4.170 -0.003 0.000 0.284 334 I C -1.092 175.123 176.117 0.164 0.000 1.018 334 I CA -0.263 61.087 61.300 0.083 0.000 1.173 334 I CB 1.183 39.236 38.000 0.089 0.000 1.326 334 I HN 0.631 nan 8.210 nan 0.000 0.462 335 W N 8.012 129.282 121.300 -0.050 0.000 2.429 335 W HA 0.446 5.104 4.660 -0.003 0.000 0.314 335 W C -0.911 175.585 176.519 -0.038 0.000 1.062 335 W CA -1.458 55.851 57.345 -0.061 0.000 1.211 335 W CB 1.199 30.602 29.460 -0.095 0.000 1.305 335 W HN 0.437 nan 8.180 nan 0.000 0.476 336 N N 3.922 122.804 118.700 0.303 0.000 2.653 336 N HA 0.527 5.265 4.740 -0.003 0.000 0.261 336 N C -0.956 174.605 175.510 0.086 0.000 1.216 336 N CA 0.320 53.393 53.050 0.037 0.000 0.784 336 N CB 0.854 39.386 38.487 0.074 0.000 1.327 336 N HN 0.764 nan 8.380 nan 0.000 0.539 337 G N 2.347 111.119 108.800 -0.047 0.000 2.873 337 G HA2 0.008 3.966 3.960 -0.003 0.000 0.507 337 G HA3 0.008 3.966 3.960 -0.003 0.000 0.507 337 G C -3.385 171.648 174.900 0.221 0.000 1.440 337 G CA -1.046 44.102 45.100 0.080 0.000 1.016 337 G HN 0.284 nan 8.290 nan 0.000 0.615 338 P HA 0.281 nan 4.420 nan 0.000 0.277 338 P C 0.461 177.910 177.300 0.247 0.000 1.240 338 P CA -0.321 62.878 63.100 0.166 0.000 0.798 338 P CB 0.868 32.593 31.700 0.041 0.000 0.979 339 Q N 0.626 120.587 119.800 0.268 0.000 2.444 339 Q HA 0.248 4.586 4.340 -0.003 0.000 0.206 339 Q C 0.898 177.060 176.000 0.270 0.000 0.948 339 Q CA 0.433 56.381 55.803 0.243 0.000 0.946 339 Q CB 0.125 28.999 28.738 0.227 0.000 1.027 339 Q HN 0.666 nan 8.270 nan 0.000 0.513 340 G N -1.384 107.598 108.800 0.304 0.000 2.489 340 G HA2 0.249 4.207 3.960 -0.003 0.000 0.305 340 G HA3 0.249 4.207 3.960 -0.003 0.000 0.305 340 G C -1.310 173.803 174.900 0.356 0.000 1.311 340 G CA -0.772 44.518 45.100 0.317 0.000 0.813 340 G HN -0.142 nan 8.290 nan 0.000 0.480 341 V N 2.520 122.623 119.914 0.315 0.000 2.054 341 V HA 0.126 4.244 4.120 -0.003 0.000 0.243 341 V C 1.583 177.861 176.094 0.306 0.000 1.480 341 V CA 0.520 63.000 62.300 0.300 0.000 1.440 341 V CB -1.657 30.324 31.823 0.263 0.000 1.489 341 V HN 0.643 nan 8.190 nan 0.000 0.502 342 F N 1.057 121.134 119.950 0.211 0.000 2.250 342 F HA -0.057 4.468 4.527 -0.003 0.000 0.301 342 F C 1.096 176.988 175.800 0.153 0.000 1.077 342 F CA 0.286 58.394 58.000 0.181 0.000 1.348 342 F CB -0.298 38.790 39.000 0.147 0.000 1.040 342 F HN 0.356 nan 8.300 nan 0.000 0.509 346 N N -0.273 118.313 118.700 -0.190 0.000 2.272 346 N HA -0.074 4.664 4.740 -0.003 0.000 0.185 346 N C 0.113 175.302 175.510 -0.535 0.000 1.014 346 N CA 1.046 53.832 53.050 -0.441 0.000 0.870 346 N CB -0.199 37.863 38.487 -0.709 0.000 0.975 346 N HN 0.207 nan 8.380 nan 0.000 0.433 347 F N -0.952 119.071 119.950 0.123 0.000 2.850 347 F HA 0.467 4.992 4.527 -0.003 0.000 0.306 347 F C 0.983 176.898 175.800 0.192 0.000 1.162 347 F CA -0.562 57.528 58.000 0.150 0.000 1.327 347 F CB 0.599 39.681 39.000 0.137 0.000 0.953 347 F HN -0.035 nan 8.300 nan 0.000 0.507 348 A N -0.633 122.344 122.820 0.263 0.000 2.469 348 A HA 0.171 4.489 4.320 -0.003 0.000 0.245 348 A C 1.992 179.723 177.584 0.245 0.000 1.221 348 A CA -0.032 52.183 52.037 0.296 0.000 0.946 348 A CB 0.041 19.208 19.000 0.278 0.000 1.049 348 A HN 0.164 nan 8.150 nan 0.000 0.529 349 K N 0.806 121.329 120.400 0.205 0.000 2.032 349 K HA -0.077 4.241 4.320 -0.003 0.000 0.209 349 K C 1.858 178.580 176.600 0.203 0.000 1.048 349 K CA 2.177 58.570 56.287 0.177 0.000 0.927 349 K CB -0.857 31.738 32.500 0.159 0.000 0.712 349 K HN 0.277 nan 8.250 nan 0.000 0.441 350 G N -0.672 108.278 108.800 0.250 0.000 2.442 350 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.219 350 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.219 350 G C 1.450 176.509 174.900 0.265 0.000 1.141 350 G CA 1.178 46.455 45.100 0.295 0.000 0.763 350 G HN 0.419 nan 8.290 nan 0.000 0.554 351 S N 0.215 116.071 115.700 0.260 0.000 2.436 351 S HA 0.117 4.585 4.470 -0.003 0.000 0.228 351 S C 2.144 176.874 174.600 0.216 0.000 1.014 351 S CA 0.304 58.652 58.200 0.246 0.000 0.950 351 S CB 0.014 63.379 63.200 0.275 0.000 0.784 351 S HN 0.359 nan 8.310 nan 0.000 0.504 352 I N 1.311 121.996 120.570 0.191 0.000 2.406 352 I HA -0.065 4.103 4.170 -0.003 0.000 0.249 352 I C 2.644 178.823 176.117 0.102 0.000 1.122 352 I CA 1.039 62.430 61.300 0.152 0.000 1.431 352 I CB -0.063 38.021 38.000 0.139 0.000 1.087 352 I HN 0.186 nan 8.210 nan 0.000 0.424 353 E N 0.239 120.497 120.200 0.096 0.000 2.208 353 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 353 E C 2.136 178.722 176.600 -0.023 0.000 0.988 353 E CA 0.919 57.356 56.400 0.063 0.000 0.828 353 E CB -0.384 29.384 29.700 0.114 0.000 0.763 353 E HN 0.484 nan 8.360 nan 0.000 0.478 354 C N -0.447 118.784 119.300 -0.115 0.000 2.476 354 C HA 0.012 4.470 4.460 -0.003 0.000 0.278 354 C C 2.514 177.273 174.990 -0.384 0.000 1.274 354 C CA 0.782 59.538 59.018 -0.436 0.000 1.713 354 C CB -1.243 26.092 27.740 -0.676 0.000 2.039 354 C HN 0.565 nan 8.230 nan 0.000 0.484 355 L N 2.251 123.415 121.223 -0.097 0.000 2.012 355 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 355 L C 2.028 178.910 176.870 0.020 0.000 1.073 355 L CA 2.482 57.394 54.840 0.119 0.000 0.748 355 L CB -1.346 40.865 42.059 0.254 0.000 0.891 355 L HN 0.482 nan 8.230 nan 0.000 0.431 356 N N -0.823 117.877 118.700 0.001 0.000 2.069 356 N HA -0.208 4.530 4.740 -0.003 0.000 0.191 356 N C 1.912 177.393 175.510 -0.048 0.000 1.031 356 N CA 1.602 54.647 53.050 -0.009 0.000 0.852 356 N CB -0.338 38.149 38.487 0.000 0.000 1.018 356 N HN 0.326 nan 8.380 nan 0.000 0.423 357 L N 0.578 121.746 121.223 -0.092 0.000 2.079 357 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 357 L C 2.128 178.911 176.870 -0.146 0.000 1.081 357 L CA 0.825 55.591 54.840 -0.122 0.000 0.752 357 L CB -0.435 41.524 42.059 -0.166 0.000 0.896 357 L HN 0.123 nan 8.230 nan 0.000 0.433 358 V N -0.943 118.861 119.914 -0.183 0.000 2.307 358 V HA -0.222 3.897 4.120 -0.003 0.000 0.245 358 V C 2.398 178.460 176.094 -0.053 0.000 1.045 358 V CA 1.339 63.554 62.300 -0.142 0.000 1.024 358 V CB -0.124 31.637 31.823 -0.104 0.000 0.651 358 V HN 0.177 nan 8.190 nan 0.000 0.449 359 V N 0.156 120.058 119.914 -0.021 0.000 2.407 359 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 359 V C 2.467 178.547 176.094 -0.024 0.000 1.055 359 V CA 2.381 64.674 62.300 -0.010 0.000 1.049 359 V CB -0.497 31.328 31.823 0.003 0.000 0.662 359 V HN 0.714 nan 8.190 nan 0.000 0.455 360 E N 0.020 120.200 120.200 -0.033 0.000 2.072 360 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 360 E C 2.076 178.653 176.600 -0.038 0.000 0.985 360 E CA 1.395 57.776 56.400 -0.033 0.000 0.801 360 E CB 0.036 29.715 29.700 -0.036 0.000 0.750 360 E HN 0.432 nan 8.360 nan 0.000 0.452 361 V N 0.998 120.881 119.914 -0.052 0.000 2.759 361 V HA -0.172 3.946 4.120 -0.003 0.000 0.256 361 V C 2.183 178.254 176.094 -0.038 0.000 1.080 361 V CA 1.859 64.128 62.300 -0.052 0.000 1.101 361 V CB -0.494 31.286 31.823 -0.072 0.000 0.698 361 V HN 0.352 nan 8.190 nan 0.000 0.477 362 T N 0.817 115.351 114.554 -0.033 0.000 2.777 362 T HA -0.185 4.164 4.350 -0.003 0.000 0.266 362 T C 1.887 176.577 174.700 -0.017 0.000 1.040 362 T CA 1.807 63.893 62.100 -0.024 0.000 1.141 362 T CB -0.174 68.680 68.868 -0.023 0.000 0.868 362 T HN 0.748 nan 8.240 nan 0.000 0.444 363 K N 1.426 121.816 120.400 -0.018 0.000 2.155 363 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 363 K C 1.883 178.475 176.600 -0.014 0.000 1.052 363 K CA 1.125 57.404 56.287 -0.014 0.000 0.948 363 K CB -0.109 32.382 32.500 -0.014 0.000 0.728 363 K HN 0.106 nan 8.250 nan 0.000 0.448 364 K N 0.192 120.581 120.400 -0.019 0.000 2.574 364 K HA -0.021 4.297 4.320 -0.003 0.000 0.193 364 K C 0.669 177.260 176.600 -0.015 0.000 1.035 364 K CA 0.696 56.972 56.287 -0.018 0.000 0.982 364 K CB 0.026 32.511 32.500 -0.024 0.000 0.795 364 K HN 0.643 nan 8.250 nan 0.000 0.491 365 G N 0.151 108.944 108.800 -0.011 0.000 2.184 365 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.206 365 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.206 365 G C 0.127 175.025 174.900 -0.003 0.000 0.995 365 G CA -0.107 44.989 45.100 -0.005 0.000 0.651 365 G HN 0.435 nan 8.290 nan 0.000 0.511 366 A N 0.165 122.978 122.820 -0.010 0.000 2.322 366 A HA 0.750 5.068 4.320 -0.003 0.000 0.269 366 A C 0.440 178.026 177.584 0.002 0.000 1.094 366 A CA -0.255 51.776 52.037 -0.009 0.000 0.807 366 A CB 0.381 19.367 19.000 -0.024 0.000 1.047 366 A HN 0.714 nan 8.150 nan 0.000 0.487 367 I N 2.198 122.776 120.570 0.015 0.000 2.337 367 I HA 0.212 4.380 4.170 -0.003 0.000 0.291 367 I C 0.405 176.525 176.117 0.005 0.000 1.046 367 I CA 0.110 61.432 61.300 0.037 0.000 1.324 367 I CB 0.949 38.997 38.000 0.080 0.000 1.409 367 I HN 0.717 nan 8.210 nan 0.000 0.494 368 T N 5.218 119.760 114.554 -0.020 0.000 2.779 368 T HA 0.725 5.074 4.350 -0.003 0.000 0.280 368 T C -0.459 174.201 174.700 -0.065 0.000 0.987 368 T CA -0.661 61.421 62.100 -0.029 0.000 0.966 368 T CB 1.351 70.208 68.868 -0.018 0.000 0.933 368 T HN 0.294 nan 8.240 nan 0.000 0.442 369 I N 2.748 123.286 120.570 -0.052 0.000 2.509 369 I HA 0.605 4.774 4.170 -0.003 0.000 0.293 369 I C -0.603 175.495 176.117 -0.031 0.000 1.020 369 I CA -1.375 59.866 61.300 -0.099 0.000 1.088 369 I CB 2.230 40.104 38.000 -0.209 0.000 1.267 369 I HN 0.392 nan 8.210 nan 0.000 0.430 370 V N 3.698 123.573 119.914 -0.064 0.000 2.864 370 V HA 0.757 4.875 4.120 -0.003 0.000 0.314 370 V C 0.604 176.659 176.094 -0.065 0.000 1.073 370 V CA -0.196 62.055 62.300 -0.080 0.000 0.956 370 V CB 1.843 33.559 31.823 -0.177 0.000 1.023 370 V HN 1.020 nan 8.190 nan 0.000 0.435 371 G N 0.697 109.466 108.800 -0.053 0.000 3.934 371 G HA2 0.177 4.136 3.960 -0.003 0.000 0.212 371 G HA3 0.177 4.136 3.960 -0.003 0.000 0.212 371 G C 1.046 175.944 174.900 -0.004 0.000 1.126 371 G CA 0.671 45.799 45.100 0.046 0.000 0.877 371 G HN 1.004 nan 8.290 nan 0.000 0.556 372 G N 0.957 109.696 108.800 -0.101 0.000 2.476 372 G HA2 0.220 4.179 3.960 -0.003 0.000 0.218 372 G HA3 0.220 4.179 3.960 -0.003 0.000 0.218 372 G C 1.679 176.526 174.900 -0.088 0.000 1.164 372 G CA 2.373 47.403 45.100 -0.117 0.000 0.768 372 G HN 1.678 nan 8.290 nan 0.000 0.560 373 G N 0.297 109.027 108.800 -0.117 0.000 4.890 373 G HA2 -0.417 3.542 3.960 -0.003 0.000 0.221 373 G HA3 -0.417 3.542 3.960 -0.003 0.000 0.221 373 G C 1.112 175.965 174.900 -0.079 0.000 1.472 373 G CA 1.155 46.214 45.100 -0.068 0.000 0.962 373 G HN 0.638 nan 8.290 nan 0.000 0.671 374 D N 0.476 120.842 120.400 -0.056 0.000 2.218 374 D HA 0.047 4.686 4.640 -0.003 0.000 0.204 374 D C 2.451 178.635 176.300 -0.193 0.000 0.976 374 D CA 2.481 56.474 54.000 -0.012 0.000 0.853 374 D CB -0.096 40.731 40.800 0.045 0.000 0.939 374 D HN 0.474 nan 8.370 nan 0.000 0.481 375 T N -0.718 113.646 114.554 -0.316 0.000 2.809 375 T HA 0.033 4.381 4.350 -0.003 0.000 0.260 375 T C 2.025 176.397 174.700 -0.546 0.000 1.039 375 T CA 1.062 62.802 62.100 -0.601 0.000 1.141 375 T CB -0.454 67.976 68.868 -0.730 0.000 0.869 375 T HN 0.224 nan 8.240 nan 0.000 0.437 376 A N 2.241 124.849 122.820 -0.352 0.000 1.933 376 A HA -0.121 4.198 4.320 -0.003 0.000 0.218 376 A C 2.580 180.055 177.584 -0.183 0.000 1.175 376 A CA 2.187 54.070 52.037 -0.256 0.000 0.628 376 A CB -1.064 17.835 19.000 -0.167 0.000 0.814 376 A HN 0.592 nan 8.150 nan 0.000 0.444 377 S N -0.327 115.298 115.700 -0.125 0.000 2.420 377 S HA -0.185 4.283 4.470 -0.003 0.000 0.237 377 S C 1.809 176.402 174.600 -0.011 0.000 1.023 377 S CA 1.580 59.769 58.200 -0.018 0.000 0.991 377 S CB -0.559 62.695 63.200 0.089 0.000 0.792 377 S HN 0.557 nan 8.310 nan 0.000 0.488 378 L N 1.608 122.720 121.223 -0.185 0.000 2.072 378 L HA 0.158 4.496 4.340 -0.003 0.000 0.205 378 L C 2.409 179.211 176.870 -0.112 0.000 1.079 378 L CA 1.329 56.055 54.840 -0.191 0.000 0.752 378 L CB -0.661 41.041 42.059 -0.594 0.000 0.906 378 L HN 0.222 nan 8.230 nan 0.000 0.436 379 V N -0.026 119.781 119.914 -0.178 0.000 2.407 379 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 379 V C 2.476 178.532 176.094 -0.062 0.000 1.055 379 V CA 1.997 64.228 62.300 -0.115 0.000 1.049 379 V CB -0.797 30.932 31.823 -0.156 0.000 0.662 379 V HN 0.496 nan 8.190 nan 0.000 0.455 380 E N 0.140 120.304 120.200 -0.060 0.000 2.028 380 E HA -0.299 4.050 4.350 -0.003 0.000 0.191 380 E C 2.313 178.914 176.600 0.002 0.000 0.988 380 E CA 1.437 57.820 56.400 -0.028 0.000 0.799 380 E CB -0.258 29.428 29.700 -0.023 0.000 0.755 380 E HN 0.674 nan 8.360 nan 0.000 0.447 381 Q N 0.651 120.468 119.800 0.028 0.000 2.197 381 Q HA -0.239 4.099 4.340 -0.003 0.000 0.207 381 Q C 2.022 178.048 176.000 0.043 0.000 0.984 381 Q CA 1.283 57.117 55.803 0.052 0.000 0.869 381 Q CB 0.134 28.936 28.738 0.105 0.000 0.906 381 Q HN 0.225 nan 8.270 nan 0.000 0.426 382 Q N 0.147 119.968 119.800 0.035 0.000 2.389 382 Q HA -0.039 4.299 4.340 -0.003 0.000 0.204 382 Q C 0.061 176.070 176.000 0.016 0.000 0.944 382 Q CA 0.603 56.426 55.803 0.032 0.000 0.908 382 Q CB 0.099 28.857 28.738 0.034 0.000 1.002 382 Q HN 0.480 nan 8.270 nan 0.000 0.493 383 N N 0.795 119.498 118.700 0.004 0.000 2.725 383 N HA -0.151 4.587 4.740 -0.003 0.000 0.256 383 N C -0.725 174.780 175.510 -0.009 0.000 1.087 383 N CA 0.614 53.661 53.050 -0.004 0.000 0.690 383 N CB -0.692 37.796 38.487 0.001 0.000 0.891 383 N HN 0.207 nan 8.380 nan 0.000 0.553 384 K N 0.107 120.496 120.400 -0.018 0.000 2.589 384 K HA 0.100 4.419 4.320 -0.003 0.000 0.198 384 K C 1.114 177.692 176.600 -0.037 0.000 1.114 384 K CA -0.438 55.838 56.287 -0.019 0.000 1.070 384 K CB 0.614 33.112 32.500 -0.003 0.000 0.860 384 K HN 0.207 nan 8.250 nan 0.000 0.536 385 K N 1.752 122.121 120.400 -0.052 0.000 2.127 385 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 385 K C 1.326 177.880 176.600 -0.076 0.000 1.047 385 K CA 1.646 57.887 56.287 -0.077 0.000 0.927 385 K CB 0.102 32.555 32.500 -0.079 0.000 0.716 385 K HN 0.120 nan 8.250 nan 0.000 0.450 386 N N 0.564 119.231 118.700 -0.054 0.000 2.457 386 N HA -0.084 4.654 4.740 -0.003 0.000 0.180 386 N C 0.749 176.233 175.510 -0.043 0.000 1.050 386 N CA 0.726 53.746 53.050 -0.049 0.000 0.906 386 N CB 0.170 38.637 38.487 -0.034 0.000 0.968 386 N HN 0.303 nan 8.380 nan 0.000 0.445 387 E N 0.457 120.635 120.200 -0.036 0.000 2.511 387 E HA 0.098 4.447 4.350 -0.003 0.000 0.196 387 E C 0.507 177.088 176.600 -0.032 0.000 1.066 387 E CA 0.180 56.564 56.400 -0.027 0.000 0.871 387 E CB 0.592 30.283 29.700 -0.014 0.000 0.863 387 E HN 0.399 nan 8.360 nan 0.000 0.520 388 I N 0.726 121.265 120.570 -0.052 0.000 2.441 388 I HA 0.048 4.216 4.170 -0.003 0.000 0.295 388 I C 1.245 177.292 176.117 -0.118 0.000 0.994 388 I CA -0.369 60.891 61.300 -0.068 0.000 1.144 388 I CB 2.011 39.972 38.000 -0.066 0.000 1.314 388 I HN -0.202 nan 8.210 nan 0.000 0.445 389 S N 2.712 118.332 115.700 -0.133 0.000 2.372 389 S HA -0.238 4.230 4.470 -0.003 0.000 0.227 389 S C 0.305 174.649 174.600 -0.427 0.000 1.044 389 S CA 1.590 59.650 58.200 -0.234 0.000 1.050 389 S CB -0.264 62.813 63.200 -0.205 0.000 0.901 389 S HN 0.757 nan 8.310 nan 0.000 0.447 390 H N -1.222 117.544 119.070 -0.507 0.000 3.137 390 H HA 0.465 5.019 4.556 -0.003 0.000 0.336 390 H C -1.921 173.214 175.328 -0.321 0.000 1.055 390 H CA -0.510 55.217 56.048 -0.535 0.000 1.349 390 H CB 1.036 30.243 29.762 -0.925 0.000 1.939 390 H HN -0.073 nan 8.280 nan 0.000 0.487 391 V N 4.818 124.331 119.914 -0.669 0.000 2.275 391 V HA 0.224 4.342 4.120 -0.003 0.000 0.272 391 V C 0.417 176.159 176.094 -0.588 0.000 1.028 391 V CA -0.515 61.511 62.300 -0.456 0.000 0.810 391 V CB 0.872 32.520 31.823 -0.292 0.000 1.043 391 V HN 0.868 nan 8.190 nan 0.000 0.453 392 S N 3.683 119.151 115.700 -0.387 0.000 2.555 392 S HA -0.001 4.467 4.470 -0.003 0.000 0.293 392 S C 1.429 176.030 174.600 0.001 0.000 1.248 392 S CA 0.212 58.373 58.200 -0.064 0.000 1.096 392 S CB 0.385 63.812 63.200 0.377 0.000 0.881 392 S HN 0.961 nan 8.310 nan 0.000 0.498 393 T N 2.671 117.235 114.554 0.016 0.000 3.317 393 T HA 0.260 4.608 4.350 -0.003 0.000 0.250 393 T C 0.807 175.604 174.700 0.162 0.000 1.106 393 T CA -0.081 62.054 62.100 0.058 0.000 0.986 393 T CB -0.280 68.613 68.868 0.042 0.000 1.010 393 T HN 0.638 nan 8.240 nan 0.000 0.560 394 G N 0.132 109.093 108.800 0.268 0.000 2.349 394 G HA2 0.516 4.475 3.960 -0.003 0.000 0.281 394 G HA3 0.516 4.475 3.960 -0.003 0.000 0.281 394 G C 0.761 175.738 174.900 0.127 0.000 1.182 394 G CA -0.369 44.934 45.100 0.339 0.000 0.899 394 G HN 0.331 nan 8.290 nan 0.000 0.455 395 G N 2.238 111.060 108.800 0.037 0.000 2.713 395 G HA2 0.231 4.189 3.960 -0.003 0.000 0.170 395 G HA3 0.231 4.189 3.960 -0.003 0.000 0.170 395 G C 1.674 176.493 174.900 -0.134 0.000 1.724 395 G CA 0.842 45.929 45.100 -0.021 0.000 0.892 395 G HN 0.866 nan 8.290 nan 0.000 0.376 396 G N 0.400 109.027 108.800 -0.288 0.000 2.421 396 G HA2 0.131 4.089 3.960 -0.003 0.000 0.217 396 G HA3 0.131 4.089 3.960 -0.003 0.000 0.217 396 G C 2.045 176.533 174.900 -0.687 0.000 1.143 396 G CA 1.623 46.467 45.100 -0.427 0.000 0.784 396 G HN 0.804 nan 8.290 nan 0.000 0.541 397 A N 1.811 124.004 122.820 -1.046 0.000 1.881 397 A HA -0.233 4.086 4.320 -0.003 0.000 0.219 397 A C 2.795 180.131 177.584 -0.415 0.000 1.215 397 A CA 3.397 54.965 52.037 -0.782 0.000 0.648 397 A CB -1.210 17.297 19.000 -0.822 0.000 0.832 397 A HN 0.872 nan 8.150 nan 0.000 0.455 398 S N -0.137 115.465 115.700 -0.164 0.000 2.368 398 S HA -0.242 4.226 4.470 -0.003 0.000 0.226 398 S C 1.842 176.400 174.600 -0.071 0.000 1.044 398 S CA 1.736 59.933 58.200 -0.005 0.000 1.062 398 S CB -0.978 62.360 63.200 0.230 0.000 0.931 398 S HN 0.365 nan 8.310 nan 0.000 0.440 399 L N 2.327 123.512 121.223 -0.063 0.000 1.963 399 L HA -0.206 4.132 4.340 -0.003 0.000 0.220 399 L C 2.975 179.815 176.870 -0.050 0.000 1.076 399 L CA 2.357 57.175 54.840 -0.036 0.000 0.772 399 L CB -0.698 41.335 42.059 -0.044 0.000 0.892 399 L HN 0.393 nan 8.230 nan 0.000 0.435 400 E N -0.752 119.392 120.200 -0.094 0.000 2.130 400 E HA -0.297 4.051 4.350 -0.003 0.000 0.196 400 E C 2.136 178.701 176.600 -0.059 0.000 0.998 400 E CA 1.622 57.986 56.400 -0.060 0.000 0.806 400 E CB -0.501 29.165 29.700 -0.056 0.000 0.738 400 E HN 0.413 nan 8.360 nan 0.000 0.459 401 L N 0.806 121.960 121.223 -0.115 0.000 2.093 401 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 401 L C 2.090 178.941 176.870 -0.032 0.000 1.085 401 L CA 1.384 56.158 54.840 -0.110 0.000 0.755 401 L CB -0.177 41.728 42.059 -0.258 0.000 0.904 401 L HN 0.033 nan 8.230 nan 0.000 0.435 402 L N -0.879 120.344 121.223 0.000 0.000 2.599 402 L HA 0.004 4.342 4.340 -0.003 0.000 0.230 402 L C 1.830 178.735 176.870 0.059 0.000 1.141 402 L CA 0.419 55.307 54.840 0.081 0.000 0.877 402 L CB -0.289 41.853 42.059 0.137 0.000 1.009 402 L HN 0.370 nan 8.230 nan 0.000 0.447 403 E N -0.398 119.820 120.200 0.031 0.000 2.476 403 E HA 0.088 4.436 4.350 -0.003 0.000 0.199 403 E C 1.392 178.010 176.600 0.031 0.000 1.021 403 E CA 0.470 56.889 56.400 0.032 0.000 0.907 403 E CB 0.529 30.242 29.700 0.021 0.000 0.974 403 E HN 0.430 nan 8.360 nan 0.000 0.489 404 G N 1.700 110.517 108.800 0.028 0.000 2.195 404 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.224 404 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.224 404 G C 0.284 175.199 174.900 0.025 0.000 0.990 404 G CA -0.050 45.069 45.100 0.033 0.000 0.639 404 G HN 0.089 nan 8.290 nan 0.000 0.514 405 K N 0.001 120.407 120.400 0.010 0.000 2.187 405 K HA 0.325 4.643 4.320 -0.003 0.000 0.247 405 K C 1.091 177.688 176.600 -0.005 0.000 1.019 405 K CA 0.237 56.525 56.287 0.002 0.000 0.893 405 K CB 0.602 33.100 32.500 -0.004 0.000 1.025 405 K HN 0.114 nan 8.250 nan 0.000 0.500 406 E N 0.474 120.664 120.200 -0.017 0.000 2.190 406 E HA 0.094 4.442 4.350 -0.003 0.000 0.191 406 E C -0.448 176.118 176.600 -0.057 0.000 0.978 406 E CA 0.237 56.616 56.400 -0.036 0.000 0.839 406 E CB 0.026 29.691 29.700 -0.058 0.000 0.787 406 E HN 0.454 nan 8.360 nan 0.000 0.473 407 L N 0.153 121.340 121.223 -0.060 0.000 3.295 407 L HA -0.178 4.160 4.340 -0.003 0.000 0.686 407 L C -1.988 174.832 176.870 -0.082 0.000 1.088 407 L CA -0.469 54.322 54.840 -0.080 0.000 1.255 407 L CB -0.568 41.428 42.059 -0.106 0.000 1.713 407 L HN 0.189 nan 8.230 nan 0.000 0.868 408 P HA -0.199 nan 4.420 nan 0.000 0.214 408 P C 1.622 178.887 177.300 -0.059 0.000 1.163 408 P CA 1.926 64.980 63.100 -0.077 0.000 0.889 408 P CB 0.139 31.789 31.700 -0.083 0.000 0.790 409 G N -0.576 108.183 108.800 -0.067 0.000 2.545 409 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.222 409 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.222 409 G C 1.548 176.451 174.900 0.005 0.000 1.126 409 G CA 1.190 46.273 45.100 -0.029 0.000 0.754 409 G HN 0.211 nan 8.290 nan 0.000 0.583 410 V N 0.853 120.760 119.914 -0.011 0.000 2.379 410 V HA 0.018 4.136 4.120 -0.003 0.000 0.243 410 V C 2.810 178.910 176.094 0.010 0.000 1.035 410 V CA 1.026 63.341 62.300 0.024 0.000 1.035 410 V CB -0.366 31.482 31.823 0.042 0.000 0.673 410 V HN 0.344 nan 8.190 nan 0.000 0.457 411 L N 0.711 121.914 121.223 -0.032 0.000 2.261 411 L HA -0.130 4.208 4.340 -0.003 0.000 0.216 411 L C 2.208 179.064 176.870 -0.024 0.000 1.114 411 L CA 1.508 56.313 54.840 -0.057 0.000 0.777 411 L CB -0.809 41.178 42.059 -0.119 0.000 0.910 411 L HN 0.390 nan 8.230 nan 0.000 0.440 412 A N -0.177 122.639 122.820 -0.005 0.000 2.359 412 A HA 0.328 4.646 4.320 -0.003 0.000 0.240 412 A C 0.707 178.319 177.584 0.047 0.000 1.306 412 A CA 0.005 52.048 52.037 0.011 0.000 0.898 412 A CB -0.329 18.676 19.000 0.008 0.000 0.956 412 A HN 0.250 nan 8.150 nan 0.000 0.497 413 L N -0.056 121.194 121.223 0.045 0.000 2.334 413 L HA 0.375 4.713 4.340 -0.003 0.000 0.273 413 L C 0.438 177.332 176.870 0.040 0.000 1.013 413 L CA -0.645 54.229 54.840 0.058 0.000 0.816 413 L CB 2.002 44.092 42.059 0.051 0.000 1.278 413 L HN 0.176 nan 8.230 nan 0.000 0.431 414 S N 1.189 116.912 115.700 0.038 0.000 2.633 414 S HA 0.341 4.809 4.470 -0.003 0.000 0.257 414 S C -0.295 174.317 174.600 0.021 0.000 1.265 414 S CA -0.665 57.551 58.200 0.027 0.000 0.980 414 S CB 0.448 63.661 63.200 0.023 0.000 1.017 414 S HN 0.637 nan 8.310 nan 0.000 0.577 415 N N 0.000 118.710 118.700 0.017 0.000 1.763 415 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 415 N CA 0.000 53.059 53.050 0.015 0.000 0.885 415 N CB 0.000 38.499 38.487 0.021 0.000 1.341 415 N HN 0.000 nan 8.380 nan 0.000 0.667