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 3cyf_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKRALVILAK GAEEMNTVIP VDVMRRAGIK VTVAGLAGKD PVQCSRDVVI DATA SEQUENCE CPDASLEDAK KEGPYDVVVL PGGNLGAQNL SESAAVKEIL KEQENRKGLI DATA SEQUENCE AAIXAGPTAL LAHEIGFGSK VTTHPLAKDK MMNGGHYTYS ENRVEKDGLI DATA SEQUENCE LTSRGPGTSF EFALAIVEAL NGKEVAAQVK APLVLK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 -0.000 0.000 1.055 3 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 K N 1.442 121.845 120.400 0.005 0.000 2.138 4 K HA 0.518 4.838 4.320 0.001 0.000 0.251 4 K C -0.190 176.427 176.600 0.029 0.000 1.015 4 K CA -0.316 55.977 56.287 0.011 0.000 0.917 4 K CB 0.499 33.005 32.500 0.009 0.000 1.021 4 K HN 0.521 nan 8.250 nan 0.000 0.485 5 R N -0.185 120.349 120.500 0.056 0.000 2.628 5 R HA 0.566 4.906 4.340 0.001 0.000 0.288 5 R C -1.076 175.342 176.300 0.197 0.000 0.980 5 R CA -0.749 55.426 56.100 0.124 0.000 0.891 5 R CB 2.162 32.526 30.300 0.108 0.000 1.188 5 R HN 0.674 nan 8.270 nan 0.000 0.450 6 A N 2.572 125.497 122.820 0.174 0.000 2.355 6 A HA 0.613 4.933 4.320 0.001 0.000 0.317 6 A C -1.539 175.989 177.584 -0.093 0.000 1.094 6 A CA -0.638 51.439 52.037 0.065 0.000 0.764 6 A CB 1.366 20.366 19.000 -0.001 0.000 1.230 6 A HN 0.521 nan 8.150 nan 0.000 0.448 7 L N 3.131 124.151 121.223 -0.337 0.000 2.287 7 L HA 0.670 5.010 4.340 0.001 0.000 0.287 7 L C -1.061 175.654 176.870 -0.257 0.000 1.022 7 L CA -0.218 54.281 54.840 -0.568 0.000 0.814 7 L CB 1.610 43.050 42.059 -1.032 0.000 1.217 7 L HN 0.387 nan 8.230 nan 0.000 0.420 8 V N 7.019 126.828 119.914 -0.176 0.000 2.357 8 V HA 0.411 4.532 4.120 0.001 0.000 0.284 8 V C 0.196 176.242 176.094 -0.081 0.000 1.018 8 V CA -0.451 61.795 62.300 -0.090 0.000 0.841 8 V CB 1.329 33.122 31.823 -0.050 0.000 0.991 8 V HN 0.588 nan 8.190 nan 0.000 0.437 9 I N 6.119 126.652 120.570 -0.061 0.000 2.312 9 I HA 0.297 4.467 4.170 0.001 0.000 0.291 9 I C -0.441 175.661 176.117 -0.025 0.000 1.031 9 I CA -0.359 60.912 61.300 -0.048 0.000 1.293 9 I CB 1.215 39.192 38.000 -0.039 0.000 1.403 9 I HN 0.391 nan 8.210 nan 0.000 0.484 10 L N 7.943 129.151 121.223 -0.025 0.000 2.298 10 L HA 0.770 5.110 4.340 0.001 0.000 0.284 10 L C -0.219 176.643 176.870 -0.012 0.000 1.013 10 L CA -0.062 54.768 54.840 -0.017 0.000 0.824 10 L CB 1.007 43.056 42.059 -0.018 0.000 1.221 10 L HN 0.657 nan 8.230 nan 0.000 0.418 11 A N 4.543 127.358 122.820 -0.009 0.000 2.356 11 A HA 0.537 4.857 4.320 0.001 0.000 0.323 11 A C -0.554 177.025 177.584 -0.008 0.000 1.119 11 A CA -0.883 51.151 52.037 -0.005 0.000 0.790 11 A CB 0.816 19.817 19.000 0.001 0.000 1.273 11 A HN 0.696 nan 8.150 nan 0.000 0.452 12 K N 0.282 120.678 120.400 -0.006 0.000 2.530 12 K HA 0.246 4.567 4.320 0.001 0.000 0.280 12 K C 1.188 177.782 176.600 -0.011 0.000 1.004 12 K CA 1.700 57.983 56.287 -0.008 0.000 1.071 12 K CB -0.131 32.365 32.500 -0.006 0.000 0.876 12 K HN 1.837 nan 8.250 nan 0.000 0.487 13 G N 1.852 110.643 108.800 -0.015 0.000 2.176 13 G HA2 -0.301 3.660 3.960 0.001 0.000 0.253 13 G HA3 -0.301 3.660 3.960 0.001 0.000 0.253 13 G C 0.183 175.068 174.900 -0.025 0.000 0.979 13 G CA 0.095 45.183 45.100 -0.020 0.000 0.641 13 G HN 0.967 nan 8.290 nan 0.000 0.530 14 A N 0.075 122.882 122.820 -0.022 0.000 2.520 14 A HA 0.455 4.775 4.320 0.001 0.000 0.235 14 A C 0.738 178.302 177.584 -0.033 0.000 1.065 14 A CA 0.447 52.469 52.037 -0.026 0.000 0.764 14 A CB 0.307 19.295 19.000 -0.020 0.000 1.002 14 A HN 0.338 nan 8.150 nan 0.000 0.502 15 E N 1.462 121.637 120.200 -0.042 0.000 2.166 15 E HA 0.006 4.357 4.350 0.001 0.000 0.279 15 E C 1.175 177.751 176.600 -0.040 0.000 1.095 15 E CA -0.074 56.298 56.400 -0.046 0.000 0.888 15 E CB 0.546 30.209 29.700 -0.062 0.000 1.041 15 E HN 0.738 nan 8.360 nan 0.000 0.414 16 E N 4.966 125.146 120.200 -0.033 0.000 2.153 16 E HA -0.212 4.138 4.350 0.001 0.000 0.194 16 E C 1.430 178.010 176.600 -0.035 0.000 0.988 16 E CA 0.989 57.373 56.400 -0.028 0.000 0.811 16 E CB -0.202 29.486 29.700 -0.020 0.000 0.746 16 E HN 0.543 nan 8.360 nan 0.000 0.466 17 M N 1.641 121.217 119.600 -0.041 0.000 2.099 17 M HA -0.133 4.347 4.480 0.001 0.000 0.262 17 M C 1.278 177.529 176.300 -0.082 0.000 1.067 17 M CA 2.034 57.299 55.300 -0.058 0.000 1.124 17 M CB -0.549 32.022 32.600 -0.049 0.000 1.353 17 M HN 0.146 nan 8.290 nan 0.000 0.410 18 N N -0.744 117.912 118.700 -0.073 0.000 2.322 18 N HA 0.025 4.766 4.740 0.001 0.000 0.216 18 N C 0.577 176.069 175.510 -0.030 0.000 1.144 18 N CA 0.351 53.357 53.050 -0.073 0.000 0.830 18 N CB -0.183 38.234 38.487 -0.117 0.000 1.034 18 N HN 0.080 nan 8.380 nan 0.000 0.484 19 T N -1.282 113.254 114.554 -0.029 0.000 3.044 19 T HA 0.087 4.437 4.350 0.001 0.000 0.237 19 T C 1.748 176.437 174.700 -0.017 0.000 1.001 19 T CA 0.336 62.430 62.100 -0.011 0.000 1.160 19 T CB -0.169 68.689 68.868 -0.016 0.000 0.889 19 T HN 0.047 nan 8.240 nan 0.000 0.442 20 V N 1.707 121.601 119.914 -0.033 0.000 2.453 20 V HA -0.043 4.077 4.120 0.001 0.000 0.247 20 V C 2.369 178.430 176.094 -0.055 0.000 1.048 20 V CA 1.294 63.574 62.300 -0.034 0.000 1.049 20 V CB -0.606 31.201 31.823 -0.027 0.000 0.672 20 V HN 0.420 nan 8.190 nan 0.000 0.457 21 I N 0.064 120.566 120.570 -0.113 0.000 2.179 21 I HA -0.156 4.014 4.170 0.001 0.000 0.242 21 I C -0.213 175.833 176.117 -0.119 0.000 1.088 21 I CA 1.768 62.940 61.300 -0.213 0.000 1.357 21 I CB -1.236 36.463 38.000 -0.501 0.000 1.051 21 I HN 0.362 nan 8.210 nan 0.000 0.409 22 P HA -0.087 nan 4.420 nan 0.000 0.217 22 P C 1.983 179.270 177.300 -0.021 0.000 1.151 22 P CA 1.036 64.129 63.100 -0.012 0.000 0.828 22 P CB 0.076 31.818 31.700 0.070 0.000 0.788 23 V N 0.725 120.630 119.914 -0.014 0.000 2.287 23 V HA -0.265 3.855 4.120 0.001 0.000 0.248 23 V C 2.297 178.388 176.094 -0.004 0.000 1.053 23 V CA 2.353 64.646 62.300 -0.012 0.000 1.027 23 V CB -1.143 30.674 31.823 -0.010 0.000 0.646 23 V HN 0.199 nan 8.190 nan 0.000 0.447 24 D N -0.001 120.399 120.400 -0.001 0.000 2.097 24 D HA -0.122 4.518 4.640 0.001 0.000 0.197 24 D C 2.114 178.431 176.300 0.030 0.000 0.984 24 D CA 1.486 55.496 54.000 0.017 0.000 0.826 24 D CB -0.004 40.812 40.800 0.026 0.000 0.973 24 D HN 0.269 nan 8.370 nan 0.000 0.460 25 V N 1.039 120.973 119.914 0.032 0.000 2.407 25 V HA -0.232 3.888 4.120 0.001 0.000 0.248 25 V C 2.759 178.866 176.094 0.021 0.000 1.055 25 V CA 1.409 63.739 62.300 0.050 0.000 1.049 25 V CB -0.440 31.426 31.823 0.072 0.000 0.662 25 V HN 0.263 nan 8.190 nan 0.000 0.455 26 M N -0.860 118.739 119.600 -0.003 0.000 2.117 26 M HA -0.172 4.309 4.480 0.001 0.000 0.262 26 M C 2.449 178.751 176.300 0.002 0.000 1.065 26 M CA 1.793 57.086 55.300 -0.012 0.000 1.114 26 M CB -0.453 32.131 32.600 -0.027 0.000 1.361 26 M HN 0.206 nan 8.290 nan 0.000 0.408 27 R N -0.267 120.237 120.500 0.007 0.000 2.115 27 R HA -0.072 4.268 4.340 0.001 0.000 0.230 27 R C 2.192 178.501 176.300 0.015 0.000 1.111 27 R CA 1.064 57.171 56.100 0.012 0.000 0.976 27 R CB -0.225 30.083 30.300 0.013 0.000 0.870 27 R HN 0.379 nan 8.270 nan 0.000 0.445 28 R N 0.185 120.697 120.500 0.021 0.000 2.120 28 R HA -0.063 4.278 4.340 0.001 0.000 0.234 28 R C 1.873 178.183 176.300 0.017 0.000 1.123 28 R CA 1.320 57.434 56.100 0.023 0.000 0.975 28 R CB -0.141 30.180 30.300 0.035 0.000 0.866 28 R HN 0.152 nan 8.270 nan 0.000 0.446 29 A N 0.027 122.855 122.820 0.013 0.000 2.238 29 A HA 0.220 4.540 4.320 0.001 0.000 0.208 29 A C 1.319 178.906 177.584 0.006 0.000 1.177 29 A CA 0.640 52.681 52.037 0.008 0.000 0.804 29 A CB -0.156 18.846 19.000 0.002 0.000 0.823 29 A HN 0.433 nan 8.150 nan 0.000 0.482 30 G N -0.644 108.160 108.800 0.008 0.000 2.153 30 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 30 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 30 G C 0.105 175.010 174.900 0.008 0.000 0.994 30 G CA 0.369 45.474 45.100 0.008 0.000 0.698 30 G HN 0.496 nan 8.290 nan 0.000 0.521 31 I N 0.277 120.852 120.570 0.008 0.000 2.529 31 I HA 0.221 4.391 4.170 0.001 0.000 0.284 31 I C 0.774 176.903 176.117 0.020 0.000 1.082 31 I CA -0.208 61.099 61.300 0.012 0.000 1.406 31 I CB 0.877 38.881 38.000 0.006 0.000 1.405 31 I HN -0.018 nan 8.210 nan 0.000 0.548 32 K N 5.457 125.876 120.400 0.031 0.000 2.292 32 K HA 0.350 4.671 4.320 0.001 0.000 0.290 32 K C -1.005 175.631 176.600 0.061 0.000 1.083 32 K CA -0.267 56.045 56.287 0.042 0.000 0.918 32 K CB 0.719 33.245 32.500 0.044 0.000 1.089 32 K HN 0.301 nan 8.250 nan 0.000 0.473 33 V N 3.058 122.996 119.914 0.041 0.000 2.394 33 V HA 0.203 4.324 4.120 0.001 0.000 0.282 33 V C 0.014 176.124 176.094 0.026 0.000 1.031 33 V CA -0.719 61.598 62.300 0.027 0.000 0.881 33 V CB 1.727 33.552 31.823 0.004 0.000 0.982 33 V HN 0.679 nan 8.190 nan 0.000 0.451 34 T N 4.417 118.976 114.554 0.009 0.000 2.770 34 T HA 0.356 4.706 4.350 0.001 0.000 0.297 34 T C -0.118 174.546 174.700 -0.059 0.000 0.997 34 T CA -0.298 61.797 62.100 -0.008 0.000 0.949 34 T CB 1.171 70.054 68.868 0.025 0.000 0.941 34 T HN 0.355 nan 8.240 nan 0.000 0.457 35 V N 3.676 123.569 119.914 -0.034 0.000 2.387 35 V HA 0.499 4.620 4.120 0.001 0.000 0.260 35 V C 0.587 176.658 176.094 -0.037 0.000 1.054 35 V CA -0.639 61.638 62.300 -0.038 0.000 0.967 35 V CB -0.061 31.749 31.823 -0.021 0.000 1.036 35 V HN 1.012 nan 8.190 nan 0.000 0.481 36 A N 4.366 127.152 122.820 -0.056 0.000 2.288 36 A HA 0.741 5.061 4.320 0.001 0.000 0.320 36 A C 0.617 178.181 177.584 -0.033 0.000 1.217 36 A CA -0.196 51.813 52.037 -0.047 0.000 0.840 36 A CB 0.941 19.896 19.000 -0.075 0.000 1.179 36 A HN 0.911 nan 8.150 nan 0.000 0.504 37 G N 1.448 110.236 108.800 -0.020 0.000 2.358 37 G HA2 0.395 4.355 3.960 0.001 0.000 0.273 37 G HA3 0.395 4.355 3.960 0.001 0.000 0.273 37 G C 0.737 175.630 174.900 -0.012 0.000 1.215 37 G CA -0.277 44.815 45.100 -0.014 0.000 0.910 37 G HN 0.906 nan 8.290 nan 0.000 0.467 38 L N 3.492 124.708 121.223 -0.011 0.000 2.013 38 L HA -0.105 4.236 4.340 0.001 0.000 0.212 38 L C 2.595 179.463 176.870 -0.003 0.000 1.073 38 L CA 2.837 57.672 54.840 -0.007 0.000 0.753 38 L CB -0.235 41.823 42.059 -0.001 0.000 0.890 38 L HN 0.525 nan 8.230 nan 0.000 0.432 39 A N -1.747 121.072 122.820 -0.002 0.000 2.275 39 A HA 0.576 4.897 4.320 0.001 0.000 0.212 39 A C 1.056 178.640 177.584 -0.001 0.000 1.201 39 A CA 0.573 52.610 52.037 -0.000 0.000 0.843 39 A CB -0.690 18.310 19.000 0.000 0.000 0.873 39 A HN 0.762 nan 8.150 nan 0.000 0.492 40 G N -0.519 108.280 108.800 -0.002 0.000 2.293 40 G HA2 -0.008 3.952 3.960 0.001 0.000 0.282 40 G HA3 -0.008 3.952 3.960 0.001 0.000 0.282 40 G C 0.020 174.919 174.900 -0.001 0.000 1.299 40 G CA -0.167 44.933 45.100 -0.001 0.000 1.018 40 G HN 0.152 nan 8.290 nan 0.000 0.478 41 K N 0.103 120.503 120.400 0.000 0.000 2.393 41 K HA 0.222 4.543 4.320 0.001 0.000 0.193 41 K C -0.057 176.543 176.600 -0.000 0.000 1.026 41 K CA 0.058 56.345 56.287 0.000 0.000 1.064 41 K CB 0.229 32.730 32.500 0.002 0.000 0.833 41 K HN 0.346 nan 8.250 nan 0.000 0.521 42 D N 2.344 122.744 120.400 -0.001 0.000 2.357 42 D HA 0.120 4.761 4.640 0.001 0.000 0.242 42 D C -2.354 173.945 176.300 -0.002 0.000 1.153 42 D CA -1.846 52.154 54.000 -0.001 0.000 0.918 42 D CB 0.472 41.272 40.800 -0.001 0.000 1.181 42 D HN -0.143 nan 8.370 nan 0.000 0.435 43 P HA -0.001 nan 4.420 nan 0.000 0.266 43 P C -0.676 176.622 177.300 -0.004 0.000 1.193 43 P CA -0.015 63.084 63.100 -0.003 0.000 0.770 43 P CB 0.571 32.270 31.700 -0.002 0.000 0.836 44 V N 3.413 123.324 119.914 -0.005 0.000 2.417 44 V HA 0.248 4.369 4.120 0.001 0.000 0.291 44 V C 0.222 176.312 176.094 -0.007 0.000 1.024 44 V CA -0.475 61.821 62.300 -0.006 0.000 0.861 44 V CB 1.350 33.168 31.823 -0.008 0.000 0.985 44 V HN 0.470 nan 8.190 nan 0.000 0.436 45 Q N 3.438 123.234 119.800 -0.007 0.000 2.361 45 Q HA 0.280 4.621 4.340 0.001 0.000 0.250 45 Q C -0.371 175.622 176.000 -0.011 0.000 1.023 45 Q CA -0.398 55.401 55.803 -0.008 0.000 0.915 45 Q CB 0.719 29.453 28.738 -0.007 0.000 1.238 45 Q HN 0.892 nan 8.270 nan 0.000 0.451 46 C N 1.455 120.748 119.300 -0.012 0.000 2.560 46 C HA 0.100 4.561 4.460 0.001 0.000 0.334 46 C C 2.272 177.252 174.990 -0.018 0.000 1.404 46 C CA 0.095 59.104 59.018 -0.016 0.000 2.410 46 C CB 0.762 28.492 27.740 -0.017 0.000 2.268 46 C HN 1.060 nan 8.230 nan 0.000 0.673 47 S N 0.450 116.136 115.700 -0.023 0.000 2.399 47 S HA -0.132 4.339 4.470 0.001 0.000 0.231 47 S C 1.163 175.749 174.600 -0.023 0.000 1.022 47 S CA 1.293 59.477 58.200 -0.027 0.000 0.983 47 S CB -0.252 62.926 63.200 -0.037 0.000 0.803 47 S HN 0.723 nan 8.310 nan 0.000 0.480 48 R N 0.779 121.267 120.500 -0.020 0.000 2.696 48 R HA 0.338 4.679 4.340 0.001 0.000 0.355 48 R C -0.499 175.794 176.300 -0.012 0.000 1.138 48 R CA 0.213 56.303 56.100 -0.016 0.000 1.059 48 R CB -0.339 29.952 30.300 -0.015 0.000 1.380 48 R HN 0.191 nan 8.270 nan 0.000 0.578 49 D N -1.810 118.583 120.400 -0.012 0.000 3.028 49 D HA -0.154 4.487 4.640 0.001 0.000 0.207 49 D C -0.583 175.713 176.300 -0.007 0.000 1.100 49 D CA 0.852 54.847 54.000 -0.009 0.000 0.995 49 D CB -1.109 39.687 40.800 -0.007 0.000 1.108 49 D HN 0.059 nan 8.370 nan 0.000 0.421 50 V N 1.072 120.981 119.914 -0.008 0.000 2.529 50 V HA 0.142 4.262 4.120 0.001 0.000 0.292 50 V C 0.955 177.045 176.094 -0.007 0.000 1.028 50 V CA -0.092 62.204 62.300 -0.006 0.000 1.074 50 V CB 1.556 33.375 31.823 -0.007 0.000 0.958 50 V HN -0.035 nan 8.190 nan 0.000 0.481 51 V N 7.431 127.343 119.914 -0.005 0.000 2.347 51 V HA 0.457 4.578 4.120 0.001 0.000 0.280 51 V C -0.000 176.091 176.094 -0.004 0.000 1.021 51 V CA -0.286 62.011 62.300 -0.005 0.000 0.847 51 V CB 1.320 33.141 31.823 -0.003 0.000 0.990 51 V HN 0.632 nan 8.190 nan 0.000 0.444 52 I N 4.225 124.792 120.570 -0.005 0.000 2.404 52 I HA 0.354 4.524 4.170 0.001 0.000 0.293 52 I C -0.080 176.034 176.117 -0.004 0.000 0.992 52 I CA -0.333 60.965 61.300 -0.005 0.000 1.149 52 I CB 1.754 39.750 38.000 -0.007 0.000 1.315 52 I HN 0.586 nan 8.210 nan 0.000 0.446 53 C N 9.264 128.563 119.300 -0.003 0.000 2.303 53 C HA 0.461 4.922 4.460 0.001 0.000 0.341 53 C C -1.739 173.249 174.990 -0.003 0.000 1.244 53 C CA -1.512 57.505 59.018 -0.002 0.000 1.765 53 C CB -0.194 27.546 27.740 -0.000 0.000 2.379 53 C HN 0.518 nan 8.230 nan 0.000 0.530 54 P HA 0.183 nan 4.420 nan 0.000 0.272 54 P C 0.281 177.580 177.300 -0.002 0.000 1.230 54 P CA 0.202 63.298 63.100 -0.006 0.000 0.788 54 P CB 0.771 32.466 31.700 -0.008 0.000 0.949 55 D N -0.098 120.300 120.400 -0.002 0.000 2.178 55 D HA 0.062 4.702 4.640 0.001 0.000 0.202 55 D C 0.759 177.064 176.300 0.007 0.000 0.974 55 D CA 1.389 55.392 54.000 0.004 0.000 0.841 55 D CB 0.167 40.971 40.800 0.007 0.000 0.953 55 D HN 0.527 nan 8.370 nan 0.000 0.478 56 A N -0.202 122.620 122.820 0.004 0.000 2.610 56 A HA 0.485 4.805 4.320 0.001 0.000 0.291 56 A C -0.423 177.162 177.584 0.002 0.000 1.086 56 A CA -0.538 51.503 52.037 0.008 0.000 0.677 56 A CB 1.073 20.084 19.000 0.019 0.000 1.278 56 A HN 0.018 nan 8.150 nan 0.000 0.414 57 S N 0.167 115.870 115.700 0.004 0.000 2.585 57 S HA 0.317 4.787 4.470 0.001 0.000 0.273 57 S C 1.052 175.652 174.600 0.000 0.000 1.339 57 S CA 0.080 58.281 58.200 0.001 0.000 1.028 57 S CB 0.653 63.855 63.200 0.004 0.000 0.906 57 S HN 1.607 nan 8.310 nan 0.000 0.528 58 L N 1.497 122.716 121.223 -0.007 0.000 2.042 58 L HA -0.070 4.271 4.340 0.001 0.000 0.210 58 L C 2.576 179.449 176.870 0.004 0.000 1.076 58 L CA 2.243 57.077 54.840 -0.011 0.000 0.749 58 L CB -1.168 40.880 42.059 -0.018 0.000 0.893 58 L HN 1.034 nan 8.230 nan 0.000 0.432 59 E N -0.761 119.442 120.200 0.005 0.000 2.086 59 E HA -0.290 4.061 4.350 0.001 0.000 0.200 59 E C 1.695 178.307 176.600 0.019 0.000 1.012 59 E CA 1.886 58.292 56.400 0.009 0.000 0.812 59 E CB -0.029 29.675 29.700 0.006 0.000 0.743 59 E HN 0.569 nan 8.360 nan 0.000 0.453 60 D N -0.353 120.060 120.400 0.020 0.000 2.103 60 D HA -0.089 4.552 4.640 0.001 0.000 0.199 60 D C 1.828 178.159 176.300 0.052 0.000 0.978 60 D CA 1.347 55.365 54.000 0.029 0.000 0.829 60 D CB -0.438 40.377 40.800 0.024 0.000 0.981 60 D HN 0.290 nan 8.370 nan 0.000 0.464 61 A N 1.606 124.461 122.820 0.059 0.000 1.940 61 A HA -0.229 4.091 4.320 0.001 0.000 0.219 61 A C 1.994 179.690 177.584 0.187 0.000 1.176 61 A CA 2.149 54.255 52.037 0.115 0.000 0.631 61 A CB -0.616 18.411 19.000 0.046 0.000 0.814 61 A HN 0.400 nan 8.150 nan 0.000 0.446 62 K N -0.186 120.283 120.400 0.115 0.000 2.362 62 K HA -0.058 4.263 4.320 0.001 0.000 0.200 62 K C 1.530 178.190 176.600 0.099 0.000 1.046 62 K CA 1.474 57.838 56.287 0.129 0.000 0.952 62 K CB -0.166 32.370 32.500 0.060 0.000 0.753 62 K HN 0.369 nan 8.250 nan 0.000 0.466 63 K N 0.618 121.059 120.400 0.068 0.000 2.288 63 K HA -0.014 4.306 4.320 0.001 0.000 0.201 63 K C 0.904 177.514 176.600 0.017 0.000 1.048 63 K CA 0.780 57.088 56.287 0.034 0.000 0.956 63 K CB 0.254 32.768 32.500 0.023 0.000 0.746 63 K HN 0.213 nan 8.250 nan 0.000 0.461 64 E N 0.434 120.657 120.200 0.038 0.000 2.465 64 E HA 0.071 4.422 4.350 0.001 0.000 0.195 64 E C 0.744 177.210 176.600 -0.222 0.000 1.028 64 E CA -0.070 56.308 56.400 -0.036 0.000 0.899 64 E CB 0.491 30.204 29.700 0.021 0.000 1.032 64 E HN 0.240 nan 8.360 nan 0.000 0.468 65 G N 3.181 111.882 108.800 -0.164 0.000 2.712 65 G HA2 0.206 4.166 3.960 0.001 0.000 0.258 65 G HA3 0.206 4.166 3.960 0.001 0.000 0.258 65 G C -1.905 172.830 174.900 -0.276 0.000 1.241 65 G CA -0.547 44.347 45.100 -0.343 0.000 0.923 65 G HN 0.038 nan 8.290 nan 0.000 0.548 66 P HA 0.444 nan 4.420 nan 0.000 0.284 66 P C -1.531 175.550 177.300 -0.364 0.000 1.287 66 P CA -0.599 62.388 63.100 -0.189 0.000 0.824 66 P CB 1.015 32.679 31.700 -0.059 0.000 1.180 67 Y N -1.177 119.117 120.300 -0.009 0.000 2.549 67 Y HA 0.226 4.776 4.550 0.001 0.000 0.339 67 Y C 1.632 177.526 175.900 -0.011 0.000 1.053 67 Y CA -0.304 57.790 58.100 -0.010 0.000 1.105 67 Y CB 1.127 39.581 38.460 -0.009 0.000 1.258 67 Y HN 0.269 nan 8.280 nan 0.000 0.478 68 D N 0.433 120.912 120.400 0.133 0.000 2.277 68 D HA -0.009 4.632 4.640 0.001 0.000 0.208 68 D C -0.374 175.963 176.300 0.062 0.000 0.962 68 D CA 1.101 55.142 54.000 0.067 0.000 0.865 68 D CB 0.781 41.604 40.800 0.038 0.000 0.939 68 D HN 0.169 nan 8.370 nan 0.000 0.510 69 V N 0.501 120.465 119.914 0.083 0.000 2.932 69 V HA 0.296 4.416 4.120 0.001 0.000 0.307 69 V C -1.492 174.618 176.094 0.026 0.000 1.147 69 V CA -0.713 61.608 62.300 0.035 0.000 0.951 69 V CB 2.632 34.446 31.823 -0.015 0.000 1.031 69 V HN -0.272 nan 8.190 nan 0.000 0.426 70 V N 6.492 126.412 119.914 0.010 0.000 2.384 70 V HA 0.569 4.689 4.120 0.001 0.000 0.287 70 V C -0.348 175.744 176.094 -0.005 0.000 1.020 70 V CA -0.521 61.763 62.300 -0.027 0.000 0.850 70 V CB 1.760 33.577 31.823 -0.009 0.000 0.987 70 V HN 0.661 nan 8.190 nan 0.000 0.436 71 V N 6.616 126.520 119.914 -0.016 0.000 2.417 71 V HA 0.479 4.600 4.120 0.001 0.000 0.291 71 V C -0.238 175.890 176.094 0.058 0.000 1.024 71 V CA -0.499 61.829 62.300 0.046 0.000 0.861 71 V CB 1.696 33.538 31.823 0.032 0.000 0.985 71 V HN 0.640 nan 8.190 nan 0.000 0.436 72 L N 7.516 128.800 121.223 0.101 0.000 2.295 72 L HA 0.465 4.805 4.340 0.001 0.000 0.281 72 L C -2.417 174.483 176.870 0.049 0.000 1.018 72 L CA -1.653 53.224 54.840 0.061 0.000 0.841 72 L CB 1.697 43.789 42.059 0.056 0.000 1.218 72 L HN 0.413 nan 8.230 nan 0.000 0.424 73 P HA 0.167 nan 4.420 nan 0.000 0.274 73 P C 0.204 177.476 177.300 -0.046 0.000 1.260 73 P CA -0.220 62.873 63.100 -0.012 0.000 0.793 73 P CB 0.835 32.530 31.700 -0.008 0.000 1.048 74 G N -1.499 107.256 108.800 -0.076 0.000 3.022 74 G HA2 0.536 4.497 3.960 0.001 0.000 0.157 74 G HA3 0.536 4.497 3.960 0.001 0.000 0.157 74 G C -0.097 174.767 174.900 -0.061 0.000 1.468 74 G CA -0.438 44.618 45.100 -0.074 0.000 1.058 74 G HN 0.825 nan 8.290 nan 0.000 0.581 75 G N -0.849 107.906 108.800 -0.075 0.000 3.153 75 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 75 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 75 G C 0.408 175.270 174.900 -0.062 0.000 0.995 75 G CA 0.599 45.656 45.100 -0.072 0.000 0.783 75 G HN 0.886 nan 8.290 nan 0.000 0.551 76 N N 0.940 119.597 118.700 -0.072 0.000 2.104 76 N HA -0.076 4.665 4.740 0.001 0.000 0.190 76 N C 2.278 177.765 175.510 -0.038 0.000 1.024 76 N CA 2.243 55.258 53.050 -0.058 0.000 0.853 76 N CB -0.126 38.322 38.487 -0.065 0.000 1.008 76 N HN 0.500 nan 8.380 nan 0.000 0.424 77 L N -0.309 120.893 121.223 -0.035 0.000 2.162 77 L HA 0.250 4.591 4.340 0.001 0.000 0.205 77 L C 2.355 179.214 176.870 -0.018 0.000 1.086 77 L CA 1.320 56.146 54.840 -0.024 0.000 0.778 77 L CB -1.225 40.820 42.059 -0.022 0.000 0.928 77 L HN 0.254 nan 8.230 nan 0.000 0.446 78 G N -0.569 108.218 108.800 -0.022 0.000 2.446 78 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 78 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 78 G C 1.703 176.597 174.900 -0.009 0.000 1.168 78 G CA 0.935 46.026 45.100 -0.015 0.000 0.771 78 G HN 0.469 nan 8.290 nan 0.000 0.551 79 A N -0.004 122.807 122.820 -0.015 0.000 1.969 79 A HA -0.051 4.270 4.320 0.001 0.000 0.218 79 A C 2.302 179.883 177.584 -0.005 0.000 1.169 79 A CA 2.220 54.251 52.037 -0.009 0.000 0.635 79 A CB -0.397 18.591 19.000 -0.019 0.000 0.810 79 A HN 0.432 nan 8.150 nan 0.000 0.445 80 Q N 0.542 120.337 119.800 -0.010 0.000 2.084 80 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 80 Q C 1.786 177.788 176.000 0.004 0.000 0.978 80 Q CA 2.023 57.821 55.803 -0.008 0.000 0.844 80 Q CB -0.326 28.406 28.738 -0.010 0.000 0.898 80 Q HN 0.637 nan 8.270 nan 0.000 0.426 81 N N -0.217 118.488 118.700 0.008 0.000 2.120 81 N HA -0.115 4.626 4.740 0.001 0.000 0.188 81 N C 1.705 177.240 175.510 0.041 0.000 1.024 81 N CA 1.301 54.362 53.050 0.019 0.000 0.852 81 N CB -0.262 38.232 38.487 0.011 0.000 1.003 81 N HN 0.304 nan 8.380 nan 0.000 0.424 82 L N 0.533 121.783 121.223 0.046 0.000 2.042 82 L HA -0.129 4.211 4.340 0.001 0.000 0.210 82 L C 2.220 179.194 176.870 0.172 0.000 1.076 82 L CA 0.934 55.829 54.840 0.091 0.000 0.749 82 L CB -0.453 41.650 42.059 0.074 0.000 0.893 82 L HN 0.076 nan 8.230 nan 0.000 0.432 83 S N -0.543 115.193 115.700 0.061 0.000 2.419 83 S HA -0.167 4.304 4.470 0.001 0.000 0.233 83 S C 1.663 176.248 174.600 -0.024 0.000 1.016 83 S CA 1.156 59.305 58.200 -0.086 0.000 0.974 83 S CB -0.173 62.963 63.200 -0.107 0.000 0.786 83 S HN 0.473 nan 8.310 nan 0.000 0.492 84 E N 0.756 120.994 120.200 0.063 0.000 2.478 84 E HA 0.108 4.459 4.350 0.001 0.000 0.194 84 E C 0.356 177.028 176.600 0.120 0.000 1.045 84 E CA -0.147 56.296 56.400 0.073 0.000 0.868 84 E CB 0.304 30.027 29.700 0.038 0.000 0.885 84 E HN 0.186 nan 8.360 nan 0.000 0.505 85 S N 0.141 115.942 115.700 0.168 0.000 2.452 85 S HA 0.370 4.841 4.470 0.001 0.000 0.284 85 S C 0.979 175.610 174.600 0.053 0.000 1.171 85 S CA -0.181 58.076 58.200 0.094 0.000 1.064 85 S CB 1.354 64.590 63.200 0.059 0.000 0.967 85 S HN 0.213 nan 8.310 nan 0.000 0.484 86 A N 5.427 128.259 122.820 0.020 0.000 1.933 86 A HA 0.113 4.434 4.320 0.001 0.000 0.218 86 A C 2.349 179.885 177.584 -0.079 0.000 1.175 86 A CA 1.745 53.767 52.037 -0.026 0.000 0.628 86 A CB -1.284 17.713 19.000 -0.006 0.000 0.814 86 A HN 1.221 nan 8.150 nan 0.000 0.444 87 A N -0.552 122.236 122.820 -0.055 0.000 1.902 87 A HA -0.012 4.309 4.320 0.001 0.000 0.217 87 A C 2.212 179.736 177.584 -0.101 0.000 1.181 87 A CA 1.813 53.815 52.037 -0.059 0.000 0.623 87 A CB -0.880 18.102 19.000 -0.030 0.000 0.818 87 A HN 0.395 nan 8.150 nan 0.000 0.443 88 V N 0.194 120.031 119.914 -0.127 0.000 2.427 88 V HA -0.252 3.869 4.120 0.001 0.000 0.248 88 V C 2.500 178.360 176.094 -0.390 0.000 1.051 88 V CA 2.284 64.479 62.300 -0.174 0.000 1.048 88 V CB -0.652 31.130 31.823 -0.067 0.000 0.666 88 V HN 0.679 nan 8.190 nan 0.000 0.456 89 K N 0.251 120.233 120.400 -0.696 0.000 2.032 89 K HA -0.288 4.032 4.320 0.001 0.000 0.209 89 K C 2.256 178.687 176.600 -0.282 0.000 1.048 89 K CA 2.247 58.087 56.287 -0.745 0.000 0.927 89 K CB -0.170 32.026 32.500 -0.506 0.000 0.712 89 K HN 0.589 nan 8.250 nan 0.000 0.441 90 E N 0.434 120.524 120.200 -0.183 0.000 2.077 90 E HA -0.187 4.164 4.350 0.001 0.000 0.193 90 E C 2.053 178.611 176.600 -0.070 0.000 0.989 90 E CA 1.262 57.604 56.400 -0.096 0.000 0.800 90 E CB -0.074 29.588 29.700 -0.064 0.000 0.746 90 E HN 0.364 nan 8.360 nan 0.000 0.452 91 I N 0.808 121.335 120.570 -0.072 0.000 2.226 91 I HA -0.299 3.871 4.170 0.001 0.000 0.245 91 I C 2.338 178.441 176.117 -0.024 0.000 1.100 91 I CA 0.970 62.251 61.300 -0.031 0.000 1.374 91 I CB -0.111 37.872 38.000 -0.028 0.000 1.057 91 I HN 0.218 nan 8.210 nan 0.000 0.413 92 L N 0.029 121.221 121.223 -0.052 0.000 2.109 92 L HA -0.152 4.189 4.340 0.001 0.000 0.207 92 L C 2.537 179.400 176.870 -0.012 0.000 1.086 92 L CA 1.133 55.963 54.840 -0.017 0.000 0.760 92 L CB -0.516 41.541 42.059 -0.003 0.000 0.910 92 L HN 0.150 nan 8.230 nan 0.000 0.437 93 K N 0.236 120.614 120.400 -0.037 0.000 2.097 93 K HA -0.176 4.145 4.320 0.001 0.000 0.206 93 K C 1.916 178.505 176.600 -0.018 0.000 1.049 93 K CA 1.326 57.594 56.287 -0.032 0.000 0.933 93 K CB -0.065 32.407 32.500 -0.047 0.000 0.717 93 K HN 0.410 nan 8.250 nan 0.000 0.442 94 E N 0.605 120.797 120.200 -0.014 0.000 2.107 94 E HA -0.209 4.141 4.350 0.001 0.000 0.191 94 E C 2.126 178.732 176.600 0.009 0.000 0.982 94 E CA 0.818 57.216 56.400 -0.003 0.000 0.809 94 E CB 0.081 29.782 29.700 0.001 0.000 0.756 94 E HN 0.181 nan 8.360 nan 0.000 0.459 95 Q N 1.396 121.207 119.800 0.018 0.000 2.046 95 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 95 Q C 1.891 177.905 176.000 0.024 0.000 0.975 95 Q CA 1.712 57.533 55.803 0.030 0.000 0.836 95 Q CB -0.022 28.741 28.738 0.041 0.000 0.896 95 Q HN 0.246 nan 8.270 nan 0.000 0.428 96 E N -0.657 119.554 120.200 0.019 0.000 2.077 96 E HA -0.227 4.124 4.350 0.001 0.000 0.193 96 E C 1.438 178.044 176.600 0.011 0.000 0.989 96 E CA 1.292 57.704 56.400 0.019 0.000 0.800 96 E CB -0.067 29.642 29.700 0.014 0.000 0.746 96 E HN 0.385 nan 8.360 nan 0.000 0.452 97 N N 0.619 119.320 118.700 0.003 0.000 2.244 97 N HA -0.154 4.587 4.740 0.001 0.000 0.183 97 N C 1.624 177.135 175.510 0.002 0.000 1.016 97 N CA 1.315 54.364 53.050 -0.001 0.000 0.866 97 N CB -0.241 38.242 38.487 -0.007 0.000 0.980 97 N HN 0.354 nan 8.380 nan 0.000 0.430 98 R N 0.960 121.463 120.500 0.006 0.000 2.334 98 R HA 0.200 4.541 4.340 0.001 0.000 0.220 98 R C -0.253 176.053 176.300 0.009 0.000 0.917 98 R CA -0.011 56.092 56.100 0.006 0.000 1.073 98 R CB -0.088 30.215 30.300 0.005 0.000 1.056 98 R HN -0.131 nan 8.270 nan 0.000 0.506 99 K N 0.259 120.667 120.400 0.013 0.000 3.125 99 K HA -0.134 4.186 4.320 0.001 0.000 0.268 99 K C -0.156 176.455 176.600 0.018 0.000 1.078 99 K CA 0.571 56.868 56.287 0.016 0.000 0.775 99 K CB -1.580 30.927 32.500 0.013 0.000 1.253 99 K HN 0.639 nan 8.250 nan 0.000 0.486 100 G N 0.458 109.272 108.800 0.023 0.000 2.410 100 G HA2 0.549 4.509 3.960 0.001 0.000 0.330 100 G HA3 0.549 4.509 3.960 0.001 0.000 0.330 100 G C -0.507 174.411 174.900 0.031 0.000 1.142 100 G CA -0.927 44.189 45.100 0.027 0.000 0.902 100 G HN 0.138 nan 8.290 nan 0.000 0.491 101 L N 0.982 122.221 121.223 0.026 0.000 2.490 101 L HA 0.356 4.697 4.340 0.001 0.000 0.274 101 L C -0.130 176.758 176.870 0.029 0.000 1.201 101 L CA 0.389 55.243 54.840 0.022 0.000 0.869 101 L CB 0.183 42.244 42.059 0.004 0.000 1.123 101 L HN 0.324 nan 8.230 nan 0.000 0.484 102 I N 5.234 125.827 120.570 0.039 0.000 2.418 102 I HA 0.573 4.743 4.170 0.001 0.000 0.287 102 I C -0.378 175.780 176.117 0.069 0.000 1.008 102 I CA -0.547 60.784 61.300 0.051 0.000 1.104 102 I CB 1.668 39.707 38.000 0.064 0.000 1.264 102 I HN 0.752 nan 8.210 nan 0.000 0.438 103 A N 5.328 128.200 122.820 0.085 0.000 2.330 103 A HA 0.947 5.268 4.320 0.001 0.000 0.313 103 A C -0.781 177.002 177.584 0.331 0.000 1.124 103 A CA -0.472 51.672 52.037 0.178 0.000 0.774 103 A CB 1.438 20.422 19.000 -0.027 0.000 1.198 103 A HN 0.797 nan 8.150 nan 0.000 0.465 104 A N 2.380 125.411 122.820 0.352 0.000 2.455 104 A HA 0.791 5.111 4.320 0.001 0.000 0.300 104 A C -0.836 176.651 177.584 -0.161 0.000 1.040 104 A CA -0.329 51.785 52.037 0.128 0.000 0.697 104 A CB 0.895 19.925 19.000 0.050 0.000 1.265 104 A HN 1.416 nan 8.150 nan 0.000 0.407 108 G N 1.712 110.483 108.800 -0.048 0.000 2.547 108 G HA2 -0.207 3.753 3.960 0.001 0.000 0.221 108 G HA3 -0.207 3.753 3.960 0.001 0.000 0.221 108 G C -0.246 174.642 174.900 -0.022 0.000 1.140 108 G CA 1.960 47.040 45.100 -0.034 0.000 0.760 108 G HN 0.490 nan 8.290 nan 0.000 0.583 109 P HA -0.046 nan 4.420 nan 0.000 0.225 109 P C 2.164 179.432 177.300 -0.053 0.000 1.148 109 P CA 1.821 64.885 63.100 -0.060 0.000 0.779 109 P CB -0.293 31.343 31.700 -0.107 0.000 0.780 110 T N -3.150 111.388 114.554 -0.026 0.000 2.929 110 T HA -0.089 4.261 4.350 0.001 0.000 0.271 110 T C 1.840 176.540 174.700 -0.000 0.000 1.085 110 T CA 1.118 63.215 62.100 -0.004 0.000 1.125 110 T CB -0.997 67.871 68.868 0.000 0.000 0.874 110 T HN 0.007 nan 8.240 nan 0.000 0.494 111 A N 1.630 124.448 122.820 -0.002 0.000 1.969 111 A HA 0.199 4.519 4.320 0.001 0.000 0.218 111 A C 2.396 180.007 177.584 0.045 0.000 1.169 111 A CA 1.075 53.106 52.037 -0.011 0.000 0.635 111 A CB -0.786 18.252 19.000 0.064 0.000 0.810 111 A HN 0.577 nan 8.150 nan 0.000 0.445 112 L N -1.063 120.218 121.223 0.096 0.000 2.046 112 L HA -0.186 4.154 4.340 0.001 0.000 0.208 112 L C 2.561 179.613 176.870 0.303 0.000 1.077 112 L CA 1.315 56.266 54.840 0.184 0.000 0.747 112 L CB -0.695 41.452 42.059 0.146 0.000 0.896 112 L HN 0.478 nan 8.230 nan 0.000 0.432 113 L N 0.518 121.925 121.223 0.305 0.000 2.017 113 L HA -0.136 4.205 4.340 0.001 0.000 0.208 113 L C 2.672 179.687 176.870 0.242 0.000 1.073 113 L CA 2.012 57.132 54.840 0.467 0.000 0.745 113 L CB -0.757 41.516 42.059 0.356 0.000 0.894 113 L HN 0.136 nan 8.230 nan 0.000 0.432 114 A N -1.410 121.417 122.820 0.012 0.000 1.940 114 A HA -0.230 4.090 4.320 0.001 0.000 0.219 114 A C 1.802 179.263 177.584 -0.204 0.000 1.176 114 A CA 1.880 53.813 52.037 -0.174 0.000 0.631 114 A CB -0.866 17.890 19.000 -0.408 0.000 0.814 114 A HN 0.711 nan 8.150 nan 0.000 0.446 115 H N -0.581 118.524 119.070 0.059 0.000 2.520 115 H HA 0.226 4.782 4.556 0.001 0.000 0.284 115 H C -0.291 174.981 175.328 -0.094 0.000 1.037 115 H CA 0.315 56.360 56.048 -0.006 0.000 1.168 115 H CB -0.193 29.572 29.762 0.005 0.000 1.497 115 H HN 0.660 nan 8.280 nan 0.000 0.547 116 E N 0.782 120.935 120.200 -0.078 0.000 2.297 116 E HA -0.164 4.186 4.350 0.001 0.000 0.228 116 E C -0.505 175.763 176.600 -0.554 0.000 1.213 116 E CA 0.149 56.173 56.400 -0.627 0.000 0.712 116 E CB -1.108 28.196 29.700 -0.659 0.000 1.202 116 E HN 0.302 nan 8.360 nan 0.000 0.376 117 I N 0.359 120.865 120.570 -0.107 0.000 2.359 117 I HA 0.250 4.420 4.170 0.001 0.000 0.294 117 I C 1.625 177.878 176.117 0.227 0.000 0.987 117 I CA 0.744 62.065 61.300 0.035 0.000 1.225 117 I CB 0.890 38.966 38.000 0.127 0.000 1.366 117 I HN 0.374 nan 8.210 nan 0.000 0.466 118 G N 5.388 114.280 108.800 0.154 0.000 2.249 118 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 118 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 118 G C 0.174 175.309 174.900 0.392 0.000 1.036 118 G CA -0.362 44.896 45.100 0.264 0.000 0.824 118 G HN 0.385 nan 8.290 nan 0.000 0.504 119 F N 0.233 120.153 119.950 -0.051 0.000 2.629 119 F HA 0.378 4.906 4.527 0.001 0.000 0.369 119 F C 1.812 177.544 175.800 -0.114 0.000 1.125 119 F CA 1.119 58.945 58.000 -0.289 0.000 1.330 119 F CB 0.594 39.438 39.000 -0.261 0.000 1.071 119 F HN 0.952 nan 8.300 nan 0.000 0.595 120 G N 1.804 110.604 108.800 0.000 0.000 2.195 120 G HA2 -0.256 3.704 3.960 0.001 0.000 0.246 120 G HA3 -0.256 3.704 3.960 0.001 0.000 0.246 120 G C 0.359 175.333 174.900 0.123 0.000 0.984 120 G CA 0.130 45.264 45.100 0.058 0.000 0.633 120 G HN 0.706 nan 8.290 nan 0.000 0.525 121 S N 0.188 116.025 115.700 0.229 0.000 2.585 121 S HA 0.462 4.933 4.470 0.001 0.000 0.273 121 S C 0.409 175.142 174.600 0.222 0.000 1.339 121 S CA -0.041 58.298 58.200 0.233 0.000 1.028 121 S CB 1.561 64.928 63.200 0.278 0.000 0.906 121 S HN 0.548 nan 8.310 nan 0.000 0.528 122 K N 1.868 122.342 120.400 0.123 0.000 2.297 122 K HA 0.411 4.732 4.320 0.001 0.000 0.286 122 K C -0.564 176.047 176.600 0.020 0.000 1.053 122 K CA -0.394 55.934 56.287 0.068 0.000 0.940 122 K CB 0.200 32.717 32.500 0.029 0.000 1.019 122 K HN 0.462 nan 8.250 nan 0.000 0.475 123 V N -0.195 119.688 119.914 -0.051 0.000 3.078 123 V HA 0.664 4.784 4.120 0.001 0.000 0.311 123 V C -0.640 175.239 176.094 -0.358 0.000 1.138 123 V CA -0.787 61.421 62.300 -0.154 0.000 1.007 123 V CB 1.750 33.448 31.823 -0.207 0.000 1.045 123 V HN 0.759 nan 8.190 nan 0.000 0.432 124 T N 1.306 115.651 114.554 -0.348 0.000 2.930 124 T HA 0.903 5.254 4.350 0.001 0.000 0.290 124 T C -0.240 174.317 174.700 -0.238 0.000 1.052 124 T CA 0.489 62.279 62.100 -0.518 0.000 1.017 124 T CB 1.803 70.447 68.868 -0.372 0.000 1.137 124 T HN 1.673 nan 8.240 nan 0.000 0.511 125 T N -0.540 113.961 114.554 -0.088 0.000 2.696 125 T HA 0.444 4.795 4.350 0.001 0.000 0.291 125 T C -0.541 174.204 174.700 0.074 0.000 1.095 125 T CA -0.799 61.330 62.100 0.050 0.000 1.026 125 T CB 0.730 69.695 68.868 0.161 0.000 1.390 125 T HN 0.700 nan 8.240 nan 0.000 0.513 126 H N 1.413 120.488 119.070 0.008 0.000 2.972 126 H HA 0.157 4.714 4.556 0.002 0.000 0.343 126 H C -1.779 173.584 175.328 0.057 0.000 1.054 126 H CA -0.878 55.177 56.048 0.012 0.000 1.412 126 H CB 1.270 31.021 29.762 -0.019 0.000 1.385 126 H HN 0.307 nan 8.280 nan 0.000 0.600 127 P HA -0.154 nan 4.420 nan 0.000 0.216 127 P C 1.621 178.964 177.300 0.071 0.000 1.150 127 P CA 1.264 64.324 63.100 -0.067 0.000 0.843 127 P CB 0.149 31.755 31.700 -0.156 0.000 0.787 128 L N -2.019 119.386 121.223 0.304 0.000 2.478 128 L HA 0.025 4.366 4.340 0.001 0.000 0.223 128 L C 2.038 178.963 176.870 0.092 0.000 1.140 128 L CA 0.761 55.707 54.840 0.177 0.000 0.842 128 L CB -0.667 41.491 42.059 0.164 0.000 0.953 128 L HN -0.048 nan 8.230 nan 0.000 0.452 129 A N -0.480 122.411 122.820 0.118 0.000 2.308 129 A HA -0.022 4.298 4.320 0.001 0.000 0.217 129 A C 2.238 179.834 177.584 0.019 0.000 1.216 129 A CA 0.063 52.134 52.037 0.057 0.000 0.864 129 A CB -0.064 18.980 19.000 0.073 0.000 0.902 129 A HN 0.241 nan 8.150 nan 0.000 0.499 130 K N 0.621 120.997 120.400 -0.040 0.000 2.020 130 K HA -0.243 4.077 4.320 0.001 0.000 0.212 130 K C 1.054 177.540 176.600 -0.189 0.000 1.050 130 K CA 2.073 58.215 56.287 -0.241 0.000 0.929 130 K CB -0.214 31.930 32.500 -0.593 0.000 0.714 130 K HN 0.308 nan 8.250 nan 0.000 0.443 131 D N 0.550 120.869 120.400 -0.135 0.000 2.123 131 D HA -0.176 4.465 4.640 0.001 0.000 0.196 131 D C 1.808 178.080 176.300 -0.047 0.000 0.992 131 D CA 1.162 55.105 54.000 -0.095 0.000 0.833 131 D CB -0.105 40.653 40.800 -0.069 0.000 0.954 131 D HN 0.313 nan 8.370 nan 0.000 0.455 132 K N -0.108 120.277 120.400 -0.024 0.000 2.032 132 K HA -0.173 4.148 4.320 0.001 0.000 0.209 132 K C 2.044 178.662 176.600 0.030 0.000 1.048 132 K CA 1.121 57.410 56.287 0.003 0.000 0.927 132 K CB -0.136 32.367 32.500 0.005 0.000 0.712 132 K HN -0.044 nan 8.250 nan 0.000 0.441 133 M N 0.224 119.843 119.600 0.031 0.000 2.213 133 M HA -0.081 4.399 4.480 0.001 0.000 0.263 133 M C 1.365 177.744 176.300 0.131 0.000 1.062 133 M CA 1.495 56.837 55.300 0.069 0.000 1.105 133 M CB 0.099 32.739 32.600 0.066 0.000 1.385 133 M HN 0.152 nan 8.290 nan 0.000 0.417 134 M N -0.172 119.462 119.600 0.057 0.000 2.431 134 M HA 0.165 4.646 4.480 0.001 0.000 0.237 134 M C 0.252 176.549 176.300 -0.004 0.000 1.130 134 M CA -0.010 55.315 55.300 0.042 0.000 1.002 134 M CB -1.455 31.122 32.600 -0.039 0.000 1.524 134 M HN 0.177 nan 8.290 nan 0.000 0.482 135 N N 1.764 120.475 118.700 0.018 0.000 2.429 135 N HA 0.111 4.852 4.740 0.001 0.000 0.271 135 N C 1.149 176.646 175.510 -0.021 0.000 1.272 135 N CA 1.576 54.626 53.050 0.001 0.000 0.921 135 N CB 0.328 38.834 38.487 0.030 0.000 1.128 135 N HN 0.586 nan 8.380 nan 0.000 0.481 136 G N 2.396 111.124 108.800 -0.121 0.000 2.213 136 G HA2 -0.199 3.761 3.960 0.001 0.000 0.236 136 G HA3 -0.199 3.761 3.960 0.001 0.000 0.236 136 G C 0.721 175.260 174.900 -0.601 0.000 0.991 136 G CA 0.229 45.140 45.100 -0.315 0.000 0.629 136 G HN 1.504 nan 8.290 nan 0.000 0.517 137 G N -0.390 108.181 108.800 -0.382 0.000 2.246 137 G HA2 -0.262 3.699 3.960 0.001 0.000 0.273 137 G HA3 -0.262 3.699 3.960 0.001 0.000 0.273 137 G C 0.529 175.159 174.900 -0.450 0.000 1.055 137 G CA 1.162 46.072 45.100 -0.317 0.000 0.851 137 G HN 1.017 nan 8.290 nan 0.000 0.500 138 H N -1.722 117.108 119.070 -0.401 0.000 2.548 138 H HA 0.243 4.799 4.556 0.001 0.000 0.265 138 H C 0.636 175.435 175.328 -0.883 0.000 0.969 138 H CA 0.885 56.420 56.048 -0.855 0.000 1.155 138 H CB 0.378 29.050 29.762 -1.817 0.000 1.394 138 H HN 0.644 nan 8.280 nan 0.000 0.570 139 Y N -0.643 119.600 120.300 -0.094 0.000 2.634 139 Y HA 0.341 4.892 4.550 0.001 0.000 0.340 139 Y C 0.306 176.217 175.900 0.018 0.000 1.058 139 Y CA -1.013 57.086 58.100 -0.002 0.000 1.081 139 Y CB 1.449 39.935 38.460 0.044 0.000 1.295 139 Y HN -0.312 nan 8.280 nan 0.000 0.487 140 T N 1.158 115.843 114.554 0.218 0.000 2.770 140 T HA 0.258 4.609 4.350 0.001 0.000 0.283 140 T C -1.382 173.410 174.700 0.154 0.000 0.988 140 T CA -0.500 61.689 62.100 0.148 0.000 0.957 140 T CB 0.134 69.056 68.868 0.090 0.000 0.930 140 T HN 0.378 nan 8.240 nan 0.000 0.443 141 Y N 2.317 122.640 120.300 0.039 0.000 2.307 141 Y HA 0.536 5.087 4.550 0.001 0.000 0.324 141 Y C 0.510 176.415 175.900 0.009 0.000 1.238 141 Y CA -0.044 58.068 58.100 0.019 0.000 1.280 141 Y CB 1.110 39.573 38.460 0.005 0.000 1.248 141 Y HN 0.595 nan 8.280 nan 0.000 0.508 142 S N 2.664 118.028 115.700 -0.560 0.000 2.549 142 S HA 0.379 4.850 4.470 0.001 0.000 0.280 142 S C -0.523 173.836 174.600 -0.402 0.000 1.109 142 S CA -0.670 57.339 58.200 -0.318 0.000 0.905 142 S CB 1.295 64.353 63.200 -0.238 0.000 1.081 142 S HN 0.807 nan 8.310 nan 0.000 0.477 143 E N 1.532 121.658 120.200 -0.123 0.000 2.501 143 E HA 0.199 4.549 4.350 0.001 0.000 0.200 143 E C -0.340 176.221 176.600 -0.065 0.000 1.016 143 E CA -0.336 56.030 56.400 -0.057 0.000 0.921 143 E CB 0.230 29.950 29.700 0.034 0.000 1.034 143 E HN 0.479 nan 8.360 nan 0.000 0.468 144 N N 1.230 119.879 118.700 -0.085 0.000 2.416 144 N HA 0.023 4.764 4.740 0.001 0.000 0.246 144 N C 0.913 176.389 175.510 -0.058 0.000 1.260 144 N CA 0.297 53.314 53.050 -0.056 0.000 0.897 144 N CB 0.685 39.143 38.487 -0.047 0.000 1.110 144 N HN 0.125 nan 8.380 nan 0.000 0.439 145 R N 0.212 120.696 120.500 -0.027 0.000 2.115 145 R HA 0.068 4.409 4.340 0.001 0.000 0.226 145 R C -0.036 176.263 176.300 -0.003 0.000 1.100 145 R CA 0.762 56.852 56.100 -0.017 0.000 0.980 145 R CB 0.256 30.560 30.300 0.007 0.000 0.875 145 R HN 0.257 nan 8.270 nan 0.000 0.445 146 V N 0.752 120.675 119.914 0.014 0.000 2.638 146 V HA 0.238 4.358 4.120 0.001 0.000 0.306 146 V C -1.088 175.016 176.094 0.015 0.000 1.052 146 V CA -0.925 61.402 62.300 0.045 0.000 0.885 146 V CB 2.185 34.064 31.823 0.094 0.000 0.999 146 V HN -0.030 nan 8.190 nan 0.000 0.424 147 E N 3.272 123.478 120.200 0.009 0.000 2.210 147 E HA 0.560 4.911 4.350 0.001 0.000 0.266 147 E C -1.001 175.611 176.600 0.020 0.000 0.883 147 E CA -0.608 55.786 56.400 -0.010 0.000 0.761 147 E CB 1.820 31.483 29.700 -0.062 0.000 1.156 147 E HN 0.598 nan 8.360 nan 0.000 0.412 148 K N 3.410 123.822 120.400 0.020 0.000 2.502 148 K HA 0.330 4.651 4.320 0.001 0.000 0.254 148 K C -1.555 175.062 176.600 0.027 0.000 0.947 148 K CA -0.644 55.660 56.287 0.028 0.000 0.834 148 K CB 1.021 33.536 32.500 0.024 0.000 1.112 148 K HN 0.387 nan 8.250 nan 0.000 0.427 149 D N 3.830 124.252 120.400 0.038 0.000 2.438 149 D HA 0.325 4.965 4.640 0.001 0.000 0.257 149 D C 0.663 176.993 176.300 0.049 0.000 1.148 149 D CA 0.790 54.816 54.000 0.044 0.000 0.902 149 D CB 0.916 41.751 40.800 0.058 0.000 1.062 149 D HN 0.845 nan 8.370 nan 0.000 0.518 150 G N 3.071 111.893 108.800 0.038 0.000 2.596 150 G HA2 -0.324 3.637 3.960 0.001 0.000 0.304 150 G HA3 -0.324 3.637 3.960 0.001 0.000 0.304 150 G C 0.850 175.771 174.900 0.036 0.000 1.189 150 G CA 0.441 45.562 45.100 0.036 0.000 0.986 150 G HN 0.526 nan 8.290 nan 0.000 0.548 151 L N 1.122 122.370 121.223 0.042 0.000 2.611 151 L HA 0.350 4.691 4.340 0.001 0.000 0.229 151 L C 0.286 177.188 176.870 0.052 0.000 1.137 151 L CA -0.188 54.676 54.840 0.040 0.000 0.901 151 L CB -0.013 42.068 42.059 0.037 0.000 1.098 151 L HN 0.233 nan 8.230 nan 0.000 0.456 152 I N 1.440 122.048 120.570 0.064 0.000 2.330 152 I HA 0.269 4.440 4.170 0.001 0.000 0.289 152 I C -0.470 175.687 176.117 0.066 0.000 1.001 152 I CA -0.205 61.140 61.300 0.076 0.000 1.193 152 I CB 1.771 39.833 38.000 0.103 0.000 1.345 152 I HN -0.019 nan 8.210 nan 0.000 0.461 153 L N 7.930 129.201 121.223 0.080 0.000 2.342 153 L HA 0.544 4.884 4.340 0.001 0.000 0.276 153 L C -0.142 176.845 176.870 0.194 0.000 0.997 153 L CA -0.043 54.859 54.840 0.102 0.000 0.838 153 L CB 1.459 43.555 42.059 0.061 0.000 1.224 153 L HN 0.766 nan 8.230 nan 0.000 0.416 154 T N 0.373 115.012 114.554 0.140 0.000 2.916 154 T HA 0.787 5.137 4.350 0.001 0.000 0.292 154 T C -0.515 174.206 174.700 0.036 0.000 1.064 154 T CA -0.723 61.424 62.100 0.077 0.000 1.011 154 T CB 2.086 70.930 68.868 -0.041 0.000 1.152 154 T HN 0.477 nan 8.240 nan 0.000 0.510 155 S N -1.219 114.398 115.700 -0.138 0.000 2.643 155 S HA 0.481 4.951 4.470 0.001 0.000 0.270 155 S C 0.237 174.713 174.600 -0.208 0.000 1.166 155 S CA -0.875 57.225 58.200 -0.166 0.000 0.815 155 S CB 1.666 64.741 63.200 -0.209 0.000 1.139 155 S HN 0.790 nan 8.310 nan 0.000 0.472 156 R N 0.253 120.666 120.500 -0.145 0.000 2.123 156 R HA 0.383 4.723 4.340 0.001 0.000 0.209 156 R C 0.984 177.261 176.300 -0.038 0.000 1.078 156 R CA 0.604 56.645 56.100 -0.099 0.000 1.028 156 R CB 0.060 30.298 30.300 -0.103 0.000 0.939 156 R HN 0.649 nan 8.270 nan 0.000 0.463 157 G N -0.532 108.241 108.800 -0.046 0.000 2.488 157 G HA2 0.206 4.166 3.960 0.001 0.000 0.301 157 G HA3 0.206 4.166 3.960 0.001 0.000 0.301 157 G C -2.593 172.297 174.900 -0.016 0.000 1.339 157 G CA -0.880 44.247 45.100 0.044 0.000 0.803 157 G HN -0.321 nan 8.290 nan 0.000 0.482 158 P HA -0.049 nan 4.420 nan 0.000 0.216 158 P C 1.936 179.238 177.300 0.003 0.000 1.153 158 P CA 2.080 65.169 63.100 -0.019 0.000 0.858 158 P CB 0.139 31.839 31.700 0.000 0.000 0.789 159 G N -1.489 107.333 108.800 0.037 0.000 2.679 159 G HA2 -0.132 3.828 3.960 0.001 0.000 0.212 159 G HA3 -0.132 3.828 3.960 0.001 0.000 0.212 159 G C 1.068 176.017 174.900 0.081 0.000 1.137 159 G CA 1.209 46.350 45.100 0.069 0.000 0.787 159 G HN 0.388 nan 8.290 nan 0.000 0.534 160 T N -1.981 112.598 114.554 0.042 0.000 3.092 160 T HA 0.159 4.509 4.350 0.001 0.000 0.258 160 T C 2.238 176.981 174.700 0.073 0.000 1.031 160 T CA 0.801 62.936 62.100 0.058 0.000 0.925 160 T CB 0.252 69.129 68.868 0.014 0.000 1.036 160 T HN 0.213 nan 8.240 nan 0.000 0.544 161 S N 0.687 116.394 115.700 0.012 0.000 2.402 161 S HA -0.002 4.469 4.470 0.001 0.000 0.229 161 S C 1.517 176.108 174.600 -0.014 0.000 1.021 161 S CA 0.283 58.465 58.200 -0.030 0.000 0.974 161 S CB -0.996 62.102 63.200 -0.170 0.000 0.800 161 S HN 0.469 nan 8.310 nan 0.000 0.484 162 F N 2.184 122.194 119.950 0.100 0.000 2.113 162 F HA 0.052 4.579 4.527 0.001 0.000 0.297 162 F C 2.750 178.600 175.800 0.083 0.000 1.103 162 F CA 1.453 59.500 58.000 0.078 0.000 1.248 162 F CB -0.393 38.636 39.000 0.047 0.000 0.999 162 F HN 0.219 nan 8.300 nan 0.000 0.475 163 E N -0.321 120.038 120.200 0.266 0.000 2.077 163 E HA -0.231 4.119 4.350 0.001 0.000 0.193 163 E C 1.946 178.657 176.600 0.186 0.000 0.989 163 E CA 1.370 57.879 56.400 0.181 0.000 0.800 163 E CB -0.387 29.398 29.700 0.141 0.000 0.746 163 E HN 0.392 nan 8.360 nan 0.000 0.452 164 F N 1.568 121.534 119.950 0.027 0.000 2.075 164 F HA -0.191 4.336 4.527 0.000 0.000 0.297 164 F C 2.185 177.986 175.800 0.002 0.000 1.113 164 F CA 1.589 59.589 58.000 0.001 0.000 1.218 164 F CB -0.488 38.500 39.000 -0.020 0.000 0.984 164 F HN -0.040 nan 8.300 nan 0.000 0.472 165 A N 0.655 123.491 122.820 0.028 0.000 1.902 165 A HA -0.126 4.194 4.320 0.001 0.000 0.217 165 A C 2.300 179.833 177.584 -0.084 0.000 1.181 165 A CA 1.829 53.792 52.037 -0.124 0.000 0.623 165 A CB -1.244 17.749 19.000 -0.012 0.000 0.818 165 A HN 0.517 nan 8.150 nan 0.000 0.443 166 L N -0.914 120.318 121.223 0.015 0.000 2.201 166 L HA -0.130 4.210 4.340 0.001 0.000 0.212 166 L C 3.003 179.861 176.870 -0.020 0.000 1.105 166 L CA 0.754 55.604 54.840 0.018 0.000 0.775 166 L CB -0.435 41.662 42.059 0.063 0.000 0.913 166 L HN 0.441 nan 8.230 nan 0.000 0.440 167 A N 0.409 123.207 122.820 -0.036 0.000 1.930 167 A HA -0.154 4.167 4.320 0.001 0.000 0.217 167 A C 2.200 179.721 177.584 -0.105 0.000 1.175 167 A CA 1.336 53.342 52.037 -0.051 0.000 0.627 167 A CB -0.528 18.458 19.000 -0.023 0.000 0.815 167 A HN 0.336 nan 8.150 nan 0.000 0.443 168 I N -0.482 119.967 120.570 -0.201 0.000 2.179 168 I HA -0.210 3.961 4.170 0.001 0.000 0.242 168 I C 2.334 178.385 176.117 -0.110 0.000 1.088 168 I CA 1.095 62.274 61.300 -0.202 0.000 1.357 168 I CB -0.373 37.438 38.000 -0.315 0.000 1.051 168 I HN 0.142 nan 8.210 nan 0.000 0.409 169 V N 0.847 120.709 119.914 -0.087 0.000 2.332 169 V HA -0.330 3.790 4.120 0.001 0.000 0.248 169 V C 2.507 178.583 176.094 -0.031 0.000 1.055 169 V CA 2.300 64.573 62.300 -0.045 0.000 1.038 169 V CB -0.699 31.109 31.823 -0.025 0.000 0.651 169 V HN 0.521 nan 8.190 nan 0.000 0.450 170 E N 0.215 120.398 120.200 -0.029 0.000 2.077 170 E HA -0.211 4.140 4.350 0.001 0.000 0.193 170 E C 2.223 178.812 176.600 -0.019 0.000 0.989 170 E CA 1.296 57.686 56.400 -0.018 0.000 0.800 170 E CB -0.230 29.463 29.700 -0.012 0.000 0.746 170 E HN 0.566 nan 8.360 nan 0.000 0.452 171 A N 0.402 123.204 122.820 -0.029 0.000 1.933 171 A HA -0.137 4.184 4.320 0.001 0.000 0.218 171 A C 1.992 179.564 177.584 -0.019 0.000 1.175 171 A CA 1.090 53.112 52.037 -0.024 0.000 0.628 171 A CB -0.293 18.688 19.000 -0.033 0.000 0.814 171 A HN 0.282 nan 8.150 nan 0.000 0.444 172 L N -0.905 120.303 121.223 -0.024 0.000 2.145 172 L HA 0.126 4.467 4.340 0.001 0.000 0.201 172 L C 1.364 178.227 176.870 -0.011 0.000 1.075 172 L CA 1.458 56.289 54.840 -0.016 0.000 0.773 172 L CB -0.447 41.601 42.059 -0.018 0.000 0.936 172 L HN 0.276 nan 8.230 nan 0.000 0.451 173 N N -0.896 117.797 118.700 -0.012 0.000 2.184 173 N HA 0.352 5.092 4.740 0.001 0.000 0.206 173 N C 0.419 175.926 175.510 -0.006 0.000 1.151 173 N CA 0.806 53.852 53.050 -0.007 0.000 0.878 173 N CB 1.152 39.635 38.487 -0.006 0.000 1.014 173 N HN 0.252 nan 8.380 nan 0.000 0.512 174 G N 0.812 109.608 108.800 -0.007 0.000 2.661 174 G HA2 -0.210 3.750 3.960 0.001 0.000 0.685 174 G HA3 -0.210 3.750 3.960 0.001 0.000 0.685 174 G C 0.335 175.233 174.900 -0.003 0.000 1.298 174 G CA -0.404 44.693 45.100 -0.004 0.000 0.855 174 G HN 0.079 nan 8.290 nan 0.000 0.560 175 K N -0.178 120.221 120.400 -0.002 0.000 2.057 175 K HA -0.072 4.249 4.320 0.001 0.000 0.206 175 K C 2.317 178.917 176.600 0.001 0.000 1.050 175 K CA 1.678 57.965 56.287 -0.000 0.000 0.935 175 K CB -0.045 32.455 32.500 0.001 0.000 0.715 175 K HN 0.617 nan 8.250 nan 0.000 0.439 176 E N 0.678 120.878 120.200 0.000 0.000 2.072 176 E HA -0.158 4.193 4.350 0.001 0.000 0.191 176 E C 1.914 178.515 176.600 0.001 0.000 0.985 176 E CA 0.940 57.341 56.400 0.001 0.000 0.801 176 E CB 0.206 29.907 29.700 0.000 0.000 0.750 176 E HN -0.003 nan 8.360 nan 0.000 0.452 177 V N 1.206 121.120 119.914 0.001 0.000 2.407 177 V HA -0.265 3.855 4.120 0.001 0.000 0.248 177 V C 2.414 178.510 176.094 0.004 0.000 1.055 177 V CA 1.737 64.038 62.300 0.002 0.000 1.049 177 V CB -0.700 31.124 31.823 0.000 0.000 0.662 177 V HN 0.429 nan 8.190 nan 0.000 0.455 178 A N 0.049 122.871 122.820 0.003 0.000 1.902 178 A HA -0.147 4.174 4.320 0.001 0.000 0.217 178 A C 2.437 180.027 177.584 0.009 0.000 1.181 178 A CA 2.171 54.212 52.037 0.006 0.000 0.623 178 A CB -0.802 18.200 19.000 0.004 0.000 0.818 178 A HN 0.571 nan 8.150 nan 0.000 0.443 179 A N -0.774 122.049 122.820 0.005 0.000 1.902 179 A HA -0.210 4.110 4.320 0.001 0.000 0.217 179 A C 2.119 179.704 177.584 0.003 0.000 1.181 179 A CA 1.711 53.750 52.037 0.003 0.000 0.623 179 A CB -0.592 18.409 19.000 0.001 0.000 0.818 179 A HN 0.653 nan 8.150 nan 0.000 0.443 180 Q N -0.589 119.212 119.800 0.003 0.000 2.084 180 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 180 Q C 2.100 178.104 176.000 0.006 0.000 0.978 180 Q CA 1.700 57.505 55.803 0.003 0.000 0.844 180 Q CB -0.331 28.409 28.738 0.003 0.000 0.898 180 Q HN 0.488 nan 8.270 nan 0.000 0.426 181 V N 1.121 121.041 119.914 0.010 0.000 2.427 181 V HA -0.245 3.875 4.120 0.001 0.000 0.248 181 V C 2.237 178.342 176.094 0.019 0.000 1.051 181 V CA 1.705 64.016 62.300 0.018 0.000 1.048 181 V CB -0.490 31.348 31.823 0.025 0.000 0.666 181 V HN 0.317 nan 8.190 nan 0.000 0.456 182 K N 0.498 120.906 120.400 0.014 0.000 2.032 182 K HA -0.223 4.097 4.320 0.001 0.000 0.209 182 K C 2.213 178.801 176.600 -0.021 0.000 1.048 182 K CA 1.732 58.020 56.287 0.002 0.000 0.927 182 K CB -0.363 32.138 32.500 0.002 0.000 0.712 182 K HN 0.415 nan 8.250 nan 0.000 0.441 183 A N 1.459 124.270 122.820 -0.015 0.000 1.883 183 A HA -0.096 4.224 4.320 0.001 0.000 0.217 183 A C -0.549 177.018 177.584 -0.029 0.000 1.186 183 A CA 1.328 53.351 52.037 -0.022 0.000 0.624 183 A CB -1.490 17.502 19.000 -0.014 0.000 0.822 183 A HN 0.395 nan 8.150 nan 0.000 0.444 184 P HA 0.039 nan 4.420 nan 0.000 0.242 184 P C 0.928 178.208 177.300 -0.032 0.000 1.197 184 P CA 0.443 63.532 63.100 -0.019 0.000 0.765 184 P CB -0.040 31.657 31.700 -0.005 0.000 0.936 185 L N -1.530 119.660 121.223 -0.054 0.000 2.395 185 L HA -0.013 4.328 4.340 0.001 0.000 0.218 185 L C 0.353 177.130 176.870 -0.156 0.000 1.130 185 L CA 0.094 54.870 54.840 -0.106 0.000 0.826 185 L CB -0.533 41.428 42.059 -0.164 0.000 0.941 185 L HN -0.252 nan 8.230 nan 0.000 0.451 186 V N 0.124 119.968 119.914 -0.117 0.000 6.110 186 V HA -0.263 3.858 4.120 0.001 0.000 0.322 186 V C 0.149 176.147 176.094 -0.159 0.000 0.518 186 V CA 0.378 62.611 62.300 -0.111 0.000 0.655 186 V CB -2.412 29.362 31.823 -0.082 0.000 0.283 186 V HN 0.226 nan 8.190 nan 0.000 0.990 187 L N 0.378 121.497 121.223 -0.173 0.000 2.399 187 L HA 0.622 4.962 4.340 0.001 0.000 0.266 187 L C 0.464 177.271 176.870 -0.106 0.000 1.114 187 L CA -0.277 54.447 54.840 -0.193 0.000 0.804 187 L CB 1.393 43.328 42.059 -0.207 0.000 1.146 187 L HN 0.423 nan 8.230 nan 0.000 0.451 188 K N 0.000 120.349 120.400 -0.086 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 188 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543