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 3tgl_1_A DATA FIRST_RESID 5 DATA SEQUENCE GIRAATSQEI NELTYYTTLS ANSYcRTVIP GATWDCIHCD ATEDLKIIKT DATA SEQUENCE WSTLIYDTNA MVARGDSEKT IYIVFRGSSS IRNWIADLTF VPVSYPPVSG DATA SEQUENCE TKVHKGFLDS YGEVQNELVA TVLDQFKQYP SYKVAVTGHS LGGATVLLCA DATA SEQUENCE LDLYQREEGL SSSNLFLYTQ GQPRVGDPAF ANYVVSTGIP YRRTVNERDI DATA SEQUENCE VPHLPPAAFG FLHAGEEYWI TDNSPETVQV cTSDLETSDc SNSIVPFTSV DATA SEQUENCE LDHLSYFGIN TGLcT 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 5 G C 0.000 174.886 174.900 -0.023 0.000 0.946 5 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 6 I N 0.734 121.296 120.570 -0.012 0.000 2.466 6 I HA 0.627 4.794 4.170 -0.005 0.000 0.289 6 I C 0.065 176.179 176.117 -0.005 0.000 1.026 6 I CA -0.690 60.607 61.300 -0.005 0.000 1.078 6 I CB 1.861 39.873 38.000 0.021 0.000 1.249 6 I HN 0.948 nan 8.210 nan 0.000 0.429 7 R N 4.294 124.787 120.500 -0.013 0.000 2.781 7 R HA 0.902 5.239 4.340 -0.005 0.000 0.269 7 R C -1.448 174.854 176.300 0.003 0.000 1.025 7 R CA -0.869 55.229 56.100 -0.003 0.000 0.914 7 R CB 1.693 31.988 30.300 -0.007 0.000 1.236 7 R HN 0.505 nan 8.270 nan 0.000 0.465 8 A N 1.010 123.840 122.820 0.017 0.000 2.316 8 A HA 0.724 5.041 4.320 -0.005 0.000 0.284 8 A C 0.006 177.624 177.584 0.058 0.000 1.115 8 A CA -0.291 51.766 52.037 0.033 0.000 0.812 8 A CB 0.752 19.769 19.000 0.029 0.000 1.064 8 A HN 0.907 nan 8.150 nan 0.000 0.489 9 A N 1.508 124.388 122.820 0.100 0.000 2.371 9 A HA 0.584 4.901 4.320 -0.005 0.000 0.257 9 A C 0.913 178.572 177.584 0.125 0.000 1.089 9 A CA 0.346 52.486 52.037 0.171 0.000 0.794 9 A CB -0.215 18.964 19.000 0.300 0.000 1.029 9 A HN 1.535 nan 8.150 nan 0.000 0.488 10 T N -0.621 114.005 114.554 0.120 0.000 2.849 10 T HA 0.294 4.641 4.350 -0.005 0.000 0.284 10 T C 1.310 176.052 174.700 0.069 0.000 1.004 10 T CA 0.282 62.429 62.100 0.079 0.000 1.021 10 T CB 1.158 70.068 68.868 0.069 0.000 1.013 10 T HN 0.610 nan 8.240 nan 0.000 0.527 11 S N -0.201 115.524 115.700 0.041 0.000 2.359 11 S HA -0.166 4.301 4.470 -0.005 0.000 0.224 11 S C 2.040 176.643 174.600 0.004 0.000 1.035 11 S CA 1.218 59.430 58.200 0.020 0.000 1.018 11 S CB -0.645 62.560 63.200 0.009 0.000 0.876 11 S HN 0.762 nan 8.310 nan 0.000 0.448 12 Q N 0.767 120.572 119.800 0.009 0.000 2.050 12 Q HA -0.127 4.210 4.340 -0.005 0.000 0.202 12 Q C 2.009 178.011 176.000 0.003 0.000 0.980 12 Q CA 1.702 57.502 55.803 -0.005 0.000 0.840 12 Q CB -0.384 28.358 28.738 0.007 0.000 0.898 12 Q HN 0.671 nan 8.270 nan 0.000 0.424 13 E N -0.154 120.074 120.200 0.046 0.000 2.110 13 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 13 E C 2.138 178.750 176.600 0.021 0.000 0.988 13 E CA 0.934 57.374 56.400 0.067 0.000 0.804 13 E CB -0.081 29.725 29.700 0.176 0.000 0.745 13 E HN 0.353 nan 8.360 nan 0.000 0.458 14 I N 1.543 122.124 120.570 0.018 0.000 2.286 14 I HA -0.268 3.899 4.170 -0.005 0.000 0.248 14 I C 1.979 177.950 176.117 -0.243 0.000 1.115 14 I CA 0.629 61.883 61.300 -0.075 0.000 1.392 14 I CB -0.244 37.770 38.000 0.022 0.000 1.065 14 I HN 0.104 nan 8.210 nan 0.000 0.418 15 N N 0.676 119.287 118.700 -0.149 0.000 2.084 15 N HA -0.245 4.492 4.740 -0.005 0.000 0.190 15 N C 1.790 177.200 175.510 -0.167 0.000 1.030 15 N CA 1.477 54.430 53.050 -0.161 0.000 0.849 15 N CB -0.306 38.113 38.487 -0.113 0.000 1.012 15 N HN 0.480 nan 8.380 nan 0.000 0.423 16 E N 0.917 121.046 120.200 -0.118 0.000 2.047 16 E HA -0.070 4.277 4.350 -0.005 0.000 0.191 16 E C 2.021 178.593 176.600 -0.046 0.000 0.987 16 E CA 0.633 56.989 56.400 -0.073 0.000 0.799 16 E CB -0.063 29.635 29.700 -0.004 0.000 0.752 16 E HN 0.245 nan 8.360 nan 0.000 0.449 17 L N 0.469 121.636 121.223 -0.093 0.000 2.191 17 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 17 L C 2.518 179.240 176.870 -0.247 0.000 1.103 17 L CA 1.313 56.117 54.840 -0.060 0.000 0.769 17 L CB -0.401 41.651 42.059 -0.012 0.000 0.908 17 L HN 0.222 nan 8.230 nan 0.000 0.438 18 T N -1.506 112.715 114.554 -0.554 0.000 2.857 18 T HA -0.190 4.157 4.350 -0.005 0.000 0.266 18 T C 1.671 176.218 174.700 -0.255 0.000 1.048 18 T CA 0.932 62.708 62.100 -0.539 0.000 1.139 18 T CB -0.241 68.308 68.868 -0.532 0.000 0.874 18 T HN 0.279 nan 8.240 nan 0.000 0.455 19 Y N 0.911 120.993 120.300 -0.364 0.000 2.114 19 Y HA -0.220 4.326 4.550 -0.006 0.000 0.284 19 Y C 1.998 177.590 175.900 -0.514 0.000 1.143 19 Y CA 1.230 59.056 58.100 -0.458 0.000 1.135 19 Y CB -0.513 37.597 38.460 -0.584 0.000 0.980 19 Y HN 0.236 nan 8.280 nan 0.000 0.499 20 Y N -0.464 119.713 120.300 -0.205 0.000 2.200 20 Y HA -0.208 4.339 4.550 -0.006 0.000 0.290 20 Y C 2.676 178.497 175.900 -0.132 0.000 1.137 20 Y CA 1.890 59.865 58.100 -0.207 0.000 1.163 20 Y CB -1.090 37.209 38.460 -0.268 0.000 0.988 20 Y HN 0.041 nan 8.280 nan 0.000 0.518 21 T N -0.859 113.728 114.554 0.056 0.000 2.720 21 T HA -0.190 4.157 4.350 -0.005 0.000 0.268 21 T C 1.891 176.563 174.700 -0.047 0.000 1.037 21 T CA 2.001 64.149 62.100 0.080 0.000 1.144 21 T CB -0.563 68.461 68.868 0.260 0.000 0.864 21 T HN 0.390 nan 8.240 nan 0.000 0.444 22 T N 2.353 116.798 114.554 -0.181 0.000 2.708 22 T HA 0.033 4.380 4.350 -0.005 0.000 0.266 22 T C 1.985 176.553 174.700 -0.221 0.000 1.037 22 T CA 0.829 62.788 62.100 -0.234 0.000 1.146 22 T CB -0.466 68.176 68.868 -0.376 0.000 0.865 22 T HN 0.231 nan 8.240 nan 0.000 0.435 23 L N 0.741 121.764 121.223 -0.332 0.000 2.012 23 L HA -0.149 4.188 4.340 -0.005 0.000 0.210 23 L C 2.911 179.768 176.870 -0.022 0.000 1.073 23 L CA 1.193 55.901 54.840 -0.219 0.000 0.748 23 L CB -0.584 41.324 42.059 -0.252 0.000 0.891 23 L HN 0.251 nan 8.230 nan 0.000 0.431 24 S N -0.259 115.456 115.700 0.025 0.000 2.359 24 S HA -0.239 4.228 4.470 -0.005 0.000 0.224 24 S C 2.111 176.806 174.600 0.160 0.000 1.035 24 S CA 1.368 59.628 58.200 0.099 0.000 1.018 24 S CB -0.378 62.903 63.200 0.135 0.000 0.876 24 S HN 0.538 nan 8.310 nan 0.000 0.448 25 A N 2.581 125.468 122.820 0.111 0.000 1.877 25 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 25 A C 1.870 179.595 177.584 0.235 0.000 1.186 25 A CA 1.614 53.745 52.037 0.156 0.000 0.620 25 A CB -0.747 18.268 19.000 0.025 0.000 0.822 25 A HN 0.459 nan 8.150 nan 0.000 0.443 26 N N 0.761 119.547 118.700 0.144 0.000 2.289 26 N HA -0.136 4.601 4.740 -0.005 0.000 0.184 26 N C 1.883 177.490 175.510 0.162 0.000 1.016 26 N CA 1.641 54.793 53.050 0.169 0.000 0.872 26 N CB -0.531 38.076 38.487 0.200 0.000 0.973 26 N HN 0.658 nan 8.380 nan 0.000 0.433 27 S N -0.598 115.171 115.700 0.115 0.000 2.474 27 S HA -0.092 4.375 4.470 -0.005 0.000 0.235 27 S C 1.516 176.082 174.600 -0.056 0.000 0.997 27 S CA 0.447 58.645 58.200 -0.004 0.000 0.949 27 S CB -0.565 62.582 63.200 -0.090 0.000 0.766 27 S HN 0.346 nan 8.310 nan 0.000 0.517 28 Y N 1.134 121.458 120.300 0.040 0.000 2.529 28 Y HA 0.292 4.840 4.550 -0.004 0.000 0.290 28 Y C 1.029 176.946 175.900 0.029 0.000 1.177 28 Y CA -0.873 57.249 58.100 0.037 0.000 1.305 28 Y CB -0.448 38.033 38.460 0.035 0.000 1.047 28 Y HN 0.303 nan 8.280 nan 0.000 0.522 29 c N 1.367 120.054 118.600 0.144 0.000 2.482 29 c HA 0.186 4.753 4.570 -0.005 0.000 0.378 29 c C 1.750 175.864 174.090 0.040 0.000 1.284 29 c CA -1.062 55.319 56.329 0.086 0.000 1.826 29 c CB 0.586 43.142 42.510 0.076 0.000 2.473 29 c HN 0.377 nan 8.230 nan 0.000 0.562 30 R N 1.762 122.283 120.500 0.035 0.000 2.193 30 R HA -0.076 4.261 4.340 -0.005 0.000 0.229 30 R C 2.267 178.555 176.300 -0.020 0.000 1.110 30 R CA 1.618 57.723 56.100 0.008 0.000 0.988 30 R CB -1.079 29.230 30.300 0.014 0.000 0.871 30 R HN 0.947 nan 8.270 nan 0.000 0.458 31 T N -3.157 111.384 114.554 -0.022 0.000 3.055 31 T HA 0.035 4.382 4.350 -0.005 0.000 0.265 31 T C 1.818 176.458 174.700 -0.100 0.000 1.111 31 T CA 0.653 62.723 62.100 -0.049 0.000 1.118 31 T CB -0.102 68.750 68.868 -0.027 0.000 0.909 31 T HN -0.083 nan 8.240 nan 0.000 0.501 32 V N 0.766 120.626 119.914 -0.090 0.000 2.374 32 V HA 0.370 4.487 4.120 -0.005 0.000 0.241 32 V C 0.988 176.961 176.094 -0.202 0.000 1.034 32 V CA 0.639 62.825 62.300 -0.190 0.000 1.037 32 V CB -0.092 31.676 31.823 -0.091 0.000 0.682 32 V HN 0.480 nan 8.190 nan 0.000 0.463 33 I N 1.795 122.293 120.570 -0.121 0.000 2.439 33 I HA 0.311 4.478 4.170 -0.005 0.000 0.283 33 I C -2.234 173.850 176.117 -0.055 0.000 1.023 33 I CA -1.434 59.809 61.300 -0.096 0.000 1.100 33 I CB 2.606 40.564 38.000 -0.070 0.000 1.238 33 I HN 0.115 nan 8.210 nan 0.000 0.445 34 P HA 0.119 nan 4.420 nan 0.000 0.262 34 P C 1.329 178.559 177.300 -0.116 0.000 1.304 34 P CA 0.117 63.165 63.100 -0.086 0.000 0.859 34 P CB 0.592 32.257 31.700 -0.058 0.000 1.310 35 G N 2.103 110.837 108.800 -0.110 0.000 2.469 35 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.220 35 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.220 35 G C 1.060 175.861 174.900 -0.166 0.000 1.136 35 G CA 0.995 46.025 45.100 -0.117 0.000 0.759 35 G HN 0.470 nan 8.290 nan 0.000 0.562 36 A N -1.576 121.107 122.820 -0.228 0.000 2.925 36 A HA -0.018 4.299 4.320 -0.005 0.000 0.265 36 A C 0.835 178.204 177.584 -0.358 0.000 1.419 36 A CA 1.887 53.741 52.037 -0.306 0.000 0.807 36 A CB -2.433 16.417 19.000 -0.250 0.000 1.043 36 A HN 1.837 nan 8.150 nan 0.000 0.600 37 T N -5.532 108.800 114.554 -0.371 0.000 2.865 37 T HA 0.634 4.981 4.350 -0.005 0.000 0.294 37 T C -0.198 174.273 174.700 -0.382 0.000 1.119 37 T CA -0.245 61.656 62.100 -0.331 0.000 1.007 37 T CB 1.203 69.991 68.868 -0.134 0.000 1.225 37 T HN 0.716 nan 8.240 nan 0.000 0.515 38 W N 0.676 121.950 121.300 -0.043 0.000 2.824 38 W HA 0.321 4.978 4.660 -0.005 0.000 0.435 38 W C 0.184 176.675 176.519 -0.045 0.000 0.765 38 W CA -0.696 56.620 57.345 -0.049 0.000 2.346 38 W CB 0.379 29.808 29.460 -0.052 0.000 1.275 38 W HN 0.616 nan 8.180 nan 0.000 0.831 39 D N 2.150 122.626 120.400 0.126 0.000 2.558 39 D HA 0.187 4.824 4.640 -0.005 0.000 0.221 39 D C -0.347 175.981 176.300 0.047 0.000 1.143 39 D CA 0.238 54.275 54.000 0.062 0.000 1.010 39 D CB -0.148 40.663 40.800 0.019 0.000 1.068 39 D HN 0.174 nan 8.370 nan 0.000 0.511 40 C N 0.850 120.178 119.300 0.047 0.000 3.312 40 C HA 0.467 4.924 4.460 -0.005 0.000 0.332 40 C C 1.762 176.714 174.990 -0.062 0.000 1.340 40 C CA -0.899 58.119 59.018 -0.000 0.000 1.265 40 C CB 0.186 27.948 27.740 0.037 0.000 1.563 40 C HN 0.356 nan 8.230 nan 0.000 0.471 41 I N 0.799 121.263 120.570 -0.176 0.000 2.179 41 I HA -0.154 4.013 4.170 -0.005 0.000 0.242 41 I C 1.784 177.707 176.117 -0.324 0.000 1.088 41 I CA 1.489 62.610 61.300 -0.298 0.000 1.357 41 I CB -0.276 37.454 38.000 -0.450 0.000 1.051 41 I HN 0.726 nan 8.210 nan 0.000 0.409 42 H N -0.704 118.355 119.070 -0.018 0.000 2.567 42 H HA 0.178 4.731 4.556 -0.005 0.000 0.294 42 H C 1.586 176.862 175.328 -0.087 0.000 1.050 42 H CA 0.003 56.018 56.048 -0.054 0.000 1.168 42 H CB -0.163 29.563 29.762 -0.060 0.000 1.422 42 H HN 0.381 nan 8.280 nan 0.000 0.562 43 C N 1.169 120.467 119.300 -0.003 0.000 2.539 43 C HA -0.060 4.397 4.460 -0.005 0.000 0.268 43 C C 2.261 177.142 174.990 -0.182 0.000 1.395 43 C CA 0.315 59.302 59.018 -0.052 0.000 1.757 43 C CB -0.339 27.489 27.740 0.146 0.000 1.851 43 C HN 0.662 nan 8.230 nan 0.000 0.545 44 D N 2.066 122.408 120.400 -0.097 0.000 2.218 44 D HA -0.111 4.526 4.640 -0.005 0.000 0.204 44 D C 1.975 178.166 176.300 -0.183 0.000 0.976 44 D CA 1.478 55.405 54.000 -0.122 0.000 0.853 44 D CB -0.416 40.345 40.800 -0.065 0.000 0.939 44 D HN 0.434 nan 8.370 nan 0.000 0.481 45 A N 0.721 123.421 122.820 -0.201 0.000 1.933 45 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 45 A C 2.230 179.629 177.584 -0.307 0.000 1.175 45 A CA 2.480 54.390 52.037 -0.212 0.000 0.628 45 A CB -0.747 18.115 19.000 -0.230 0.000 0.814 45 A HN 0.474 nan 8.150 nan 0.000 0.444 46 T N -2.525 111.693 114.554 -0.560 0.000 3.132 46 T HA 0.203 4.550 4.350 -0.005 0.000 0.274 46 T C 1.018 174.996 174.700 -1.203 0.000 1.011 46 T CA 0.540 62.133 62.100 -0.846 0.000 0.899 46 T CB 0.001 68.150 68.868 -1.199 0.000 1.089 46 T HN 0.686 nan 8.240 nan 0.000 0.543 47 E N 2.377 122.068 120.200 -0.848 0.000 2.472 47 E HA -0.158 4.189 4.350 -0.005 0.000 0.200 47 E C 1.193 177.580 176.600 -0.355 0.000 1.046 47 E CA 1.137 57.066 56.400 -0.784 0.000 0.871 47 E CB -0.285 29.231 29.700 -0.306 0.000 0.806 47 E HN 0.694 nan 8.360 nan 0.000 0.533 48 D N 0.854 121.091 120.400 -0.271 0.000 2.339 48 D HA -0.020 4.617 4.640 -0.005 0.000 0.217 48 D C 0.548 176.847 176.300 -0.001 0.000 1.050 48 D CA -0.114 53.835 54.000 -0.085 0.000 0.856 48 D CB -0.020 40.728 40.800 -0.085 0.000 0.922 48 D HN 0.246 nan 8.370 nan 0.000 0.518 49 L N 0.791 122.012 121.223 -0.003 0.000 2.371 49 L HA 0.259 4.596 4.340 -0.005 0.000 0.272 49 L C 0.605 177.685 176.870 0.350 0.000 1.124 49 L CA -0.500 54.443 54.840 0.170 0.000 0.816 49 L CB 1.075 43.231 42.059 0.162 0.000 1.129 49 L HN -0.322 nan 8.230 nan 0.000 0.448 50 K N 4.127 124.668 120.400 0.235 0.000 2.285 50 K HA 0.388 4.705 4.320 -0.005 0.000 0.286 50 K C -0.483 176.208 176.600 0.152 0.000 1.072 50 K CA -0.278 56.115 56.287 0.178 0.000 0.913 50 K CB 1.014 33.580 32.500 0.110 0.000 1.067 50 K HN 0.453 nan 8.250 nan 0.000 0.479 51 I N 5.398 126.003 120.570 0.058 0.000 2.483 51 I HA -0.097 4.070 4.170 -0.005 0.000 0.291 51 I C 1.314 177.393 176.117 -0.064 0.000 1.112 51 I CA -0.214 61.042 61.300 -0.074 0.000 1.350 51 I CB 0.251 38.060 38.000 -0.317 0.000 1.419 51 I HN 0.593 nan 8.210 nan 0.000 0.523 52 I N 4.934 125.490 120.570 -0.023 0.000 2.333 52 I HA 0.033 4.200 4.170 -0.005 0.000 0.246 52 I C 1.083 177.120 176.117 -0.133 0.000 1.106 52 I CA 1.410 62.691 61.300 -0.032 0.000 1.411 52 I CB -0.805 37.221 38.000 0.043 0.000 1.082 52 I HN 0.575 nan 8.210 nan 0.000 0.420 53 K N 0.132 120.401 120.400 -0.220 0.000 2.639 53 K HA 0.268 4.585 4.320 -0.005 0.000 0.279 53 K C -0.902 175.338 176.600 -0.600 0.000 0.976 53 K CA -0.201 55.795 56.287 -0.485 0.000 0.861 53 K CB 2.452 34.553 32.500 -0.666 0.000 1.436 53 K HN 0.181 nan 8.250 nan 0.000 0.400 54 T N -1.988 112.127 114.554 -0.731 0.000 2.906 54 T HA 0.788 5.135 4.350 -0.005 0.000 0.295 54 T C -0.914 173.436 174.700 -0.583 0.000 1.075 54 T CA -0.710 61.105 62.100 -0.476 0.000 1.005 54 T CB 1.464 70.184 68.868 -0.247 0.000 1.136 54 T HN 0.450 nan 8.240 nan 0.000 0.498 55 W N 0.317 121.582 121.300 -0.058 0.000 3.032 55 W HA 0.570 5.226 4.660 -0.007 0.000 0.335 55 W C -0.940 175.568 176.519 -0.018 0.000 1.154 55 W CA -1.083 56.245 57.345 -0.028 0.000 1.204 55 W CB 2.586 32.040 29.460 -0.010 0.000 1.416 55 W HN 0.743 nan 8.180 nan 0.000 0.521 56 S N 1.113 116.936 115.700 0.204 0.000 2.496 56 S HA 0.159 4.627 4.470 -0.005 0.000 0.221 56 S C -0.037 174.647 174.600 0.140 0.000 1.260 56 S CA -0.572 57.706 58.200 0.129 0.000 1.181 56 S CB 1.047 64.289 63.200 0.069 0.000 1.136 56 S HN 0.394 nan 8.310 nan 0.000 0.467 57 T N 0.644 115.289 114.554 0.152 0.000 2.900 57 T HA 0.327 4.674 4.350 -0.005 0.000 0.307 57 T C 1.165 175.918 174.700 0.088 0.000 1.065 57 T CA -0.558 61.620 62.100 0.131 0.000 1.105 57 T CB 0.345 69.298 68.868 0.141 0.000 0.979 57 T HN 0.145 nan 8.240 nan 0.000 0.544 58 L N 1.671 122.930 121.223 0.060 0.000 2.072 58 L HA 0.089 4.426 4.340 -0.005 0.000 0.205 58 L C 2.369 179.212 176.870 -0.044 0.000 1.079 58 L CA 1.332 56.181 54.840 0.014 0.000 0.752 58 L CB -0.781 41.285 42.059 0.012 0.000 0.906 58 L HN 0.731 nan 8.230 nan 0.000 0.436 59 I N -2.660 117.850 120.570 -0.100 0.000 2.731 59 I HA -0.134 4.033 4.170 -0.005 0.000 0.260 59 I C 1.710 177.546 176.117 -0.468 0.000 1.138 59 I CA 0.982 62.081 61.300 -0.336 0.000 1.461 59 I CB -0.895 36.759 38.000 -0.576 0.000 1.128 59 I HN 0.191 nan 8.210 nan 0.000 0.438 60 Y N 0.606 120.934 120.300 0.046 0.000 2.458 60 Y HA 0.146 4.693 4.550 -0.005 0.000 0.256 60 Y C 0.400 176.344 175.900 0.073 0.000 1.159 60 Y CA -0.628 57.509 58.100 0.062 0.000 1.261 60 Y CB -0.036 38.461 38.460 0.061 0.000 1.119 60 Y HN 0.153 nan 8.280 nan 0.000 0.524 61 D N 0.893 121.381 120.400 0.147 0.000 2.723 61 D HA -0.176 4.461 4.640 -0.005 0.000 0.236 61 D C -0.727 175.663 176.300 0.149 0.000 1.138 61 D CA 0.838 54.914 54.000 0.126 0.000 0.676 61 D CB -1.124 39.738 40.800 0.104 0.000 1.069 61 D HN 0.113 nan 8.370 nan 0.000 0.430 62 T N 2.049 116.710 114.554 0.179 0.000 2.752 62 T HA 0.217 4.564 4.350 -0.005 0.000 0.295 62 T C 0.339 175.141 174.700 0.170 0.000 0.923 62 T CA -0.362 61.851 62.100 0.188 0.000 1.112 62 T CB 0.433 69.425 68.868 0.207 0.000 0.884 62 T HN 0.152 nan 8.240 nan 0.000 0.525 63 N N 2.424 121.207 118.700 0.139 0.000 2.446 63 N HA 0.623 5.360 4.740 -0.005 0.000 0.265 63 N C -0.731 174.818 175.510 0.065 0.000 0.975 63 N CA -0.396 52.708 53.050 0.090 0.000 0.928 63 N CB 2.053 40.553 38.487 0.022 0.000 1.160 63 N HN 0.694 nan 8.380 nan 0.000 0.495 64 A N 2.127 124.995 122.820 0.080 0.000 2.602 64 A HA 0.822 5.139 4.320 -0.005 0.000 0.290 64 A C -1.146 176.497 177.584 0.099 0.000 1.114 64 A CA -0.712 51.282 52.037 -0.073 0.000 0.683 64 A CB 1.952 20.771 19.000 -0.300 0.000 1.281 64 A HN 0.663 nan 8.150 nan 0.000 0.416 65 M N -0.340 119.261 119.600 0.002 0.000 2.578 65 M HA 0.771 5.248 4.480 -0.005 0.000 0.276 65 M C -2.109 174.281 176.300 0.151 0.000 1.245 65 M CA -0.731 54.634 55.300 0.108 0.000 0.871 65 M CB 1.831 34.414 32.600 -0.029 0.000 1.722 65 M HN 0.466 nan 8.290 nan 0.000 0.473 66 V N 1.770 121.796 119.914 0.186 0.000 2.448 66 V HA 0.957 5.074 4.120 -0.005 0.000 0.295 66 V C -0.338 175.848 176.094 0.154 0.000 1.025 66 V CA -0.306 62.120 62.300 0.210 0.000 0.859 66 V CB 1.200 33.193 31.823 0.282 0.000 0.988 66 V HN 1.022 nan 8.190 nan 0.000 0.431 67 A N 4.777 127.740 122.820 0.238 0.000 2.498 67 A HA 0.934 5.251 4.320 -0.005 0.000 0.298 67 A C -0.743 177.048 177.584 0.344 0.000 1.075 67 A CA -0.899 51.296 52.037 0.263 0.000 0.714 67 A CB 1.934 21.126 19.000 0.321 0.000 1.299 67 A HN 0.783 nan 8.150 nan 0.000 0.407 68 R N 0.941 121.608 120.500 0.279 0.000 2.439 68 R HA 0.550 4.887 4.340 -0.005 0.000 0.310 68 R C -0.321 176.133 176.300 0.256 0.000 0.955 68 R CA -0.177 56.066 56.100 0.239 0.000 0.853 68 R CB 1.629 31.964 30.300 0.058 0.000 1.171 68 R HN 0.980 nan 8.270 nan 0.000 0.449 69 G N 2.836 111.825 108.800 0.314 0.000 2.468 69 G HA2 0.105 4.062 3.960 -0.005 0.000 0.320 69 G HA3 0.105 4.062 3.960 -0.005 0.000 0.320 69 G C -0.065 174.860 174.900 0.042 0.000 1.137 69 G CA -0.503 44.730 45.100 0.222 0.000 0.984 69 G HN 0.714 nan 8.290 nan 0.000 0.462 70 D N 1.871 122.306 120.400 0.057 0.000 2.097 70 D HA -0.166 4.471 4.640 -0.005 0.000 0.197 70 D C 2.781 179.049 176.300 -0.053 0.000 0.984 70 D CA 1.777 55.812 54.000 0.058 0.000 0.826 70 D CB 0.128 40.999 40.800 0.119 0.000 0.973 70 D HN 0.512 nan 8.370 nan 0.000 0.460 71 S N 0.441 116.119 115.700 -0.037 0.000 2.402 71 S HA -0.137 4.330 4.470 -0.005 0.000 0.229 71 S C 1.680 176.204 174.600 -0.125 0.000 1.021 71 S CA 0.911 59.074 58.200 -0.062 0.000 0.974 71 S CB -0.101 63.073 63.200 -0.042 0.000 0.800 71 S HN 0.052 nan 8.310 nan 0.000 0.484 72 E N 0.733 120.845 120.200 -0.147 0.000 2.442 72 E HA 0.266 4.613 4.350 -0.005 0.000 0.195 72 E C 0.039 176.437 176.600 -0.336 0.000 1.030 72 E CA -0.005 56.285 56.400 -0.183 0.000 0.869 72 E CB -0.185 29.478 29.700 -0.062 0.000 0.857 72 E HN 0.479 nan 8.360 nan 0.000 0.505 73 K N 0.397 120.442 120.400 -0.590 0.000 3.257 73 K HA -0.155 4.162 4.320 -0.005 0.000 0.270 73 K C -1.096 174.949 176.600 -0.924 0.000 0.984 73 K CA 0.941 56.416 56.287 -1.353 0.000 0.739 73 K CB -1.836 30.184 32.500 -0.799 0.000 1.351 73 K HN 0.060 nan 8.250 nan 0.000 0.463 74 T N -0.017 114.200 114.554 -0.562 0.000 2.912 74 T HA 0.645 4.992 4.350 -0.005 0.000 0.299 74 T C -0.216 174.345 174.700 -0.232 0.000 1.052 74 T CA -0.761 61.112 62.100 -0.379 0.000 0.996 74 T CB 1.617 70.088 68.868 -0.660 0.000 1.070 74 T HN 0.145 nan 8.240 nan 0.000 0.465 75 I N 2.802 123.297 120.570 -0.125 0.000 2.339 75 I HA 0.397 4.564 4.170 -0.005 0.000 0.290 75 I C -1.052 174.989 176.117 -0.127 0.000 0.994 75 I CA -0.773 60.543 61.300 0.026 0.000 1.191 75 I CB 0.870 38.975 38.000 0.175 0.000 1.343 75 I HN 0.583 nan 8.210 nan 0.000 0.458 76 Y N 6.506 126.923 120.300 0.195 0.000 2.342 76 Y HA 0.598 5.145 4.550 -0.005 0.000 0.334 76 Y C -0.021 175.981 175.900 0.171 0.000 1.067 76 Y CA -0.705 57.519 58.100 0.208 0.000 1.128 76 Y CB 1.103 39.691 38.460 0.213 0.000 1.200 76 Y HN 0.325 nan 8.280 nan 0.000 0.464 77 I N 3.959 124.717 120.570 0.314 0.000 2.389 77 I HA 0.485 4.652 4.170 -0.005 0.000 0.288 77 I C -1.113 175.089 176.117 0.142 0.000 0.999 77 I CA -0.824 60.581 61.300 0.175 0.000 1.129 77 I CB 1.426 39.520 38.000 0.157 0.000 1.288 77 I HN 0.259 nan 8.210 nan 0.000 0.444 78 V N 6.262 126.167 119.914 -0.015 0.000 2.588 78 V HA 0.480 4.597 4.120 -0.005 0.000 0.304 78 V C -0.759 175.179 176.094 -0.259 0.000 1.042 78 V CA -0.694 61.606 62.300 -0.001 0.000 0.877 78 V CB 1.732 33.598 31.823 0.073 0.000 0.996 78 V HN 0.359 nan 8.190 nan 0.000 0.425 79 F N 2.882 122.865 119.950 0.056 0.000 2.458 79 F HA 0.620 5.144 4.527 -0.005 0.000 0.336 79 F C 0.475 176.223 175.800 -0.086 0.000 1.114 79 F CA -0.522 57.480 58.000 0.004 0.000 0.987 79 F CB 1.596 40.591 39.000 -0.007 0.000 1.130 79 F HN 0.355 nan 8.300 nan 0.000 0.458 80 R N 1.119 121.613 120.500 -0.010 0.000 2.500 80 R HA 0.601 4.938 4.340 -0.005 0.000 0.275 80 R C 0.534 176.682 176.300 -0.254 0.000 1.051 80 R CA -0.287 55.619 56.100 -0.322 0.000 1.088 80 R CB 0.956 31.016 30.300 -0.400 0.000 1.063 80 R HN 0.893 nan 8.270 nan 0.000 0.511 81 G N 0.370 108.941 108.800 -0.381 0.000 2.494 81 G HA2 0.015 3.972 3.960 -0.005 0.000 0.270 81 G HA3 0.015 3.972 3.960 -0.005 0.000 0.270 81 G C -0.573 174.252 174.900 -0.125 0.000 1.423 81 G CA -0.526 44.482 45.100 -0.152 0.000 1.055 81 G HN 0.565 nan 8.290 nan 0.000 0.536 82 S N -1.230 114.375 115.700 -0.158 0.000 2.560 82 S HA 0.135 4.602 4.470 -0.005 0.000 0.284 82 S C 1.659 176.356 174.600 0.161 0.000 1.327 82 S CA 0.308 58.478 58.200 -0.050 0.000 1.055 82 S CB 0.640 63.707 63.200 -0.222 0.000 0.868 82 S HN 0.834 nan 8.310 nan 0.000 0.506 83 S N 2.657 118.444 115.700 0.144 0.000 2.603 83 S HA 0.138 4.605 4.470 -0.005 0.000 0.220 83 S C 0.671 175.374 174.600 0.172 0.000 0.967 83 S CA 0.148 58.456 58.200 0.180 0.000 0.920 83 S CB 0.056 63.334 63.200 0.131 0.000 0.773 83 S HN 0.577 nan 8.310 nan 0.000 0.529 84 S N 0.407 116.214 115.700 0.178 0.000 2.359 84 S HA 0.405 4.872 4.470 -0.005 0.000 0.148 84 S C 0.444 175.189 174.600 0.241 0.000 1.610 84 S CA -0.713 57.594 58.200 0.178 0.000 1.274 84 S CB -0.328 62.967 63.200 0.160 0.000 1.380 84 S HN 0.462 nan 8.310 nan 0.000 0.380 85 I N 2.588 123.304 120.570 0.243 0.000 2.208 85 I HA -0.177 3.990 4.170 -0.005 0.000 0.245 85 I C 2.313 178.640 176.117 0.350 0.000 1.097 85 I CA 1.235 62.736 61.300 0.334 0.000 1.363 85 I CB 0.035 38.198 38.000 0.271 0.000 1.051 85 I HN 0.477 nan 8.210 nan 0.000 0.413 86 R N 0.565 121.207 120.500 0.237 0.000 2.091 86 R HA -0.193 4.144 4.340 -0.005 0.000 0.238 86 R C 1.918 178.320 176.300 0.170 0.000 1.136 86 R CA 1.925 58.139 56.100 0.189 0.000 0.959 86 R CB -1.427 28.955 30.300 0.135 0.000 0.856 86 R HN 0.585 nan 8.270 nan 0.000 0.437 87 N N -0.426 118.381 118.700 0.179 0.000 2.142 87 N HA -0.189 4.548 4.740 -0.005 0.000 0.186 87 N C 1.602 177.219 175.510 0.177 0.000 1.023 87 N CA 0.838 53.977 53.050 0.148 0.000 0.852 87 N CB -0.185 38.385 38.487 0.138 0.000 0.998 87 N HN 0.235 nan 8.380 nan 0.000 0.424 88 W N 2.128 123.474 121.300 0.078 0.000 2.338 88 W HA -0.124 4.533 4.660 -0.004 0.000 0.304 88 W C 1.651 178.200 176.519 0.049 0.000 1.212 88 W CA 1.259 58.650 57.345 0.076 0.000 1.264 88 W CB -0.338 29.192 29.460 0.117 0.000 1.142 88 W HN -0.003 nan 8.180 nan 0.000 0.512 89 I N 0.680 121.320 120.570 0.118 0.000 2.142 89 I HA -0.334 3.833 4.170 -0.005 0.000 0.240 89 I C 2.686 178.688 176.117 -0.192 0.000 1.078 89 I CA 1.697 62.907 61.300 -0.151 0.000 1.343 89 I CB -1.263 36.767 38.000 0.051 0.000 1.046 89 I HN 0.090 nan 8.210 nan 0.000 0.405 90 A N 0.495 123.275 122.820 -0.066 0.000 1.917 90 A HA -0.244 4.073 4.320 -0.005 0.000 0.219 90 A C 1.764 179.286 177.584 -0.103 0.000 1.182 90 A CA 2.302 54.306 52.037 -0.056 0.000 0.633 90 A CB -0.541 18.457 19.000 -0.005 0.000 0.819 90 A HN 0.451 nan 8.150 nan 0.000 0.448 91 D N -0.849 119.470 120.400 -0.135 0.000 2.349 91 D HA 0.159 4.796 4.640 -0.005 0.000 0.214 91 D C 0.455 176.587 176.300 -0.280 0.000 1.063 91 D CA -0.179 53.728 54.000 -0.155 0.000 0.847 91 D CB -0.170 40.578 40.800 -0.087 0.000 0.933 91 D HN 0.343 nan 8.370 nan 0.000 0.513 92 L N 1.551 122.490 121.223 -0.474 0.000 2.601 92 L HA -0.022 4.315 4.340 -0.005 0.000 0.277 92 L C -0.023 176.562 176.870 -0.474 0.000 1.219 92 L CA 1.004 55.470 54.840 -0.623 0.000 0.915 92 L CB 0.295 41.861 42.059 -0.821 0.000 1.160 92 L HN -0.125 nan 8.230 nan 0.000 0.494 93 T N 4.426 118.664 114.554 -0.527 0.000 2.861 93 T HA 0.440 4.787 4.350 -0.005 0.000 0.287 93 T C -0.643 173.690 174.700 -0.612 0.000 1.003 93 T CA -0.362 61.536 62.100 -0.337 0.000 0.977 93 T CB 1.028 69.804 68.868 -0.154 0.000 0.996 93 T HN 0.118 nan 8.240 nan 0.000 0.448 94 F N 2.353 122.043 119.950 -0.434 0.000 2.408 94 F HA 0.542 5.066 4.527 -0.005 0.000 0.344 94 F C 0.438 176.297 175.800 0.098 0.000 1.112 94 F CA -0.655 57.033 58.000 -0.520 0.000 1.096 94 F CB 1.451 39.827 39.000 -1.040 0.000 1.129 94 F HN 0.263 nan 8.300 nan 0.000 0.486 95 V N 4.220 124.441 119.914 0.511 0.000 2.385 95 V HA 0.542 4.659 4.120 -0.005 0.000 0.277 95 V C -2.856 173.425 176.094 0.312 0.000 1.012 95 V CA -2.615 59.860 62.300 0.292 0.000 0.832 95 V CB 1.052 32.951 31.823 0.126 0.000 1.028 95 V HN 0.438 nan 8.190 nan 0.000 0.436 96 P HA 0.325 nan 4.420 nan 0.000 0.267 96 P C -0.462 176.954 177.300 0.194 0.000 1.209 96 P CA 0.396 63.741 63.100 0.408 0.000 0.763 96 P CB 1.470 33.447 31.700 0.462 0.000 0.816 97 V N 2.973 122.971 119.914 0.140 0.000 3.130 97 V HA 0.312 4.429 4.120 -0.005 0.000 0.310 97 V C 0.004 176.136 176.094 0.063 0.000 1.158 97 V CA -0.687 61.655 62.300 0.070 0.000 1.029 97 V CB 2.581 34.422 31.823 0.030 0.000 1.057 97 V HN 0.412 nan 8.190 nan 0.000 0.436 98 S N 1.692 117.422 115.700 0.050 0.000 2.572 98 S HA 0.240 4.707 4.470 -0.005 0.000 0.279 98 S C -0.899 173.760 174.600 0.097 0.000 1.341 98 S CA 0.159 58.396 58.200 0.061 0.000 1.043 98 S CB 0.139 63.356 63.200 0.029 0.000 0.887 98 S HN 0.556 nan 8.310 nan 0.000 0.516 99 Y N 4.894 125.171 120.300 -0.038 0.000 2.383 99 Y HA 0.349 4.896 4.550 -0.005 0.000 0.344 99 Y C -2.142 173.743 175.900 -0.026 0.000 0.986 99 Y CA -2.592 55.485 58.100 -0.039 0.000 1.175 99 Y CB 0.711 39.157 38.460 -0.023 0.000 1.152 99 Y HN 0.455 nan 8.280 nan 0.000 0.511 100 P HA -0.073 nan 4.420 nan 0.000 0.215 100 P C -1.281 175.785 177.300 -0.390 0.000 1.153 100 P CA 1.572 64.491 63.100 -0.302 0.000 0.853 100 P CB -0.573 31.004 31.700 -0.204 0.000 0.788 101 P HA -0.041 nan 4.420 nan 0.000 0.225 101 P C -0.197 176.899 177.300 -0.339 0.000 1.148 101 P CA 1.103 63.944 63.100 -0.432 0.000 0.779 101 P CB 0.000 31.433 31.700 -0.445 0.000 0.780 102 V N -0.531 119.167 119.914 -0.360 0.000 2.380 102 V HA 0.236 4.353 4.120 -0.005 0.000 0.286 102 V C 0.227 176.281 176.094 -0.068 0.000 1.015 102 V CA -0.958 61.216 62.300 -0.211 0.000 0.834 102 V CB 1.227 32.816 31.823 -0.389 0.000 1.009 102 V HN -0.062 nan 8.190 nan 0.000 0.428 103 S N 3.725 119.386 115.700 -0.065 0.000 2.560 103 S HA 0.442 4.909 4.470 -0.005 0.000 0.284 103 S C 1.387 175.994 174.600 0.012 0.000 1.327 103 S CA 1.162 59.350 58.200 -0.021 0.000 1.055 103 S CB 0.549 63.734 63.200 -0.025 0.000 0.868 103 S HN 2.113 nan 8.310 nan 0.000 0.506 104 G N 2.469 111.288 108.800 0.031 0.000 2.176 104 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.253 104 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.253 104 G C 0.182 175.128 174.900 0.077 0.000 0.979 104 G CA 0.479 45.607 45.100 0.046 0.000 0.641 104 G HN 1.527 nan 8.290 nan 0.000 0.530 105 T N -1.910 112.710 114.554 0.110 0.000 2.885 105 T HA 0.758 5.105 4.350 -0.005 0.000 0.285 105 T C -0.550 174.228 174.700 0.130 0.000 1.019 105 T CA -0.664 61.532 62.100 0.161 0.000 1.010 105 T CB 2.746 71.785 68.868 0.285 0.000 1.022 105 T HN 0.308 nan 8.240 nan 0.000 0.466 106 K N 1.302 121.730 120.400 0.047 0.000 2.371 106 K HA 0.723 5.040 4.320 -0.005 0.000 0.251 106 K C -0.764 175.662 176.600 -0.289 0.000 0.934 106 K CA -1.016 55.263 56.287 -0.014 0.000 0.798 106 K CB 2.520 35.065 32.500 0.075 0.000 1.204 106 K HN 0.716 nan 8.250 nan 0.000 0.427 107 V N -1.453 118.281 119.914 -0.300 0.000 3.102 107 V HA 0.438 4.555 4.120 -0.005 0.000 0.312 107 V C -0.765 175.330 176.094 0.001 0.000 1.135 107 V CA -0.993 61.036 62.300 -0.451 0.000 1.022 107 V CB 1.605 33.089 31.823 -0.566 0.000 1.056 107 V HN 0.886 nan 8.190 nan 0.000 0.436 108 H N 1.602 120.703 119.070 0.051 0.000 2.767 108 H HA 0.362 4.915 4.556 -0.005 0.000 0.316 108 H C 1.095 176.361 175.328 -0.104 0.000 1.059 108 H CA 0.795 56.904 56.048 0.102 0.000 1.461 108 H CB 1.310 31.021 29.762 -0.084 0.000 1.475 108 H HN 0.913 nan 8.280 nan 0.000 0.531 109 K N 3.170 123.293 120.400 -0.462 0.000 2.044 109 K HA -0.158 4.159 4.320 -0.005 0.000 0.210 109 K C 2.021 178.280 176.600 -0.568 0.000 1.049 109 K CA 1.640 57.679 56.287 -0.414 0.000 0.927 109 K CB -0.582 31.763 32.500 -0.259 0.000 0.713 109 K HN 0.893 nan 8.250 nan 0.000 0.443 110 G N 0.439 108.558 108.800 -1.135 0.000 2.442 110 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.219 110 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.219 110 G C 1.191 175.865 174.900 -0.376 0.000 1.141 110 G CA 0.707 45.367 45.100 -0.734 0.000 0.763 110 G HN 0.237 nan 8.290 nan 0.000 0.554 111 F N 0.026 119.868 119.950 -0.179 0.000 2.146 111 F HA 0.130 4.654 4.527 -0.005 0.000 0.298 111 F C 2.396 178.143 175.800 -0.087 0.000 1.096 111 F CA -0.102 57.874 58.000 -0.040 0.000 1.275 111 F CB -1.164 37.866 39.000 0.050 0.000 1.008 111 F HN 0.064 nan 8.300 nan 0.000 0.480 112 L N 0.394 121.639 121.223 0.038 0.000 2.046 112 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 112 L C 1.970 178.789 176.870 -0.086 0.000 1.077 112 L CA 1.839 56.700 54.840 0.034 0.000 0.747 112 L CB -0.987 41.078 42.059 0.010 0.000 0.896 112 L HN -0.032 nan 8.230 nan 0.000 0.432 113 D N -1.178 119.064 120.400 -0.263 0.000 2.117 113 D HA -0.140 4.497 4.640 -0.005 0.000 0.197 113 D C 2.289 178.213 176.300 -0.627 0.000 0.987 113 D CA 1.455 55.120 54.000 -0.559 0.000 0.829 113 D CB -0.085 40.145 40.800 -0.950 0.000 0.961 113 D HN 0.272 nan 8.370 nan 0.000 0.460 114 S N -0.043 115.426 115.700 -0.386 0.000 2.353 114 S HA -0.214 4.253 4.470 -0.005 0.000 0.222 114 S C 1.877 176.477 174.600 -0.001 0.000 1.035 114 S CA 0.970 59.097 58.200 -0.122 0.000 1.025 114 S CB -0.496 62.748 63.200 0.073 0.000 0.902 114 S HN 0.342 nan 8.310 nan 0.000 0.440 115 Y N 2.504 122.744 120.300 -0.101 0.000 2.145 115 Y HA -0.074 4.473 4.550 -0.005 0.000 0.286 115 Y C 2.408 178.278 175.900 -0.050 0.000 1.145 115 Y CA 1.162 59.213 58.100 -0.082 0.000 1.148 115 Y CB -1.166 37.217 38.460 -0.127 0.000 0.981 115 Y HN 0.196 nan 8.280 nan 0.000 0.507 116 G N -0.043 108.587 108.800 -0.284 0.000 2.574 116 G HA2 -0.418 3.539 3.960 -0.005 0.000 0.220 116 G HA3 -0.418 3.539 3.960 -0.005 0.000 0.220 116 G C 1.622 176.380 174.900 -0.236 0.000 1.173 116 G CA 1.233 46.173 45.100 -0.267 0.000 0.772 116 G HN 0.555 nan 8.290 nan 0.000 0.585 117 E N -0.703 119.419 120.200 -0.130 0.000 2.110 117 E HA -0.068 4.279 4.350 -0.005 0.000 0.193 117 E C 2.328 178.861 176.600 -0.111 0.000 0.988 117 E CA 1.075 57.462 56.400 -0.020 0.000 0.804 117 E CB -0.103 29.708 29.700 0.185 0.000 0.745 117 E HN 0.283 nan 8.360 nan 0.000 0.458 118 V N 0.230 120.013 119.914 -0.218 0.000 3.565 118 V HA -0.073 4.044 4.120 -0.005 0.000 0.260 118 V C 2.093 177.900 176.094 -0.478 0.000 1.231 118 V CA 0.920 63.005 62.300 -0.357 0.000 1.100 118 V CB 0.163 31.833 31.823 -0.255 0.000 0.807 118 V HN 0.314 nan 8.190 nan 0.000 0.454 119 Q N 0.620 120.072 119.800 -0.580 0.000 2.065 119 Q HA -0.341 3.996 4.340 -0.005 0.000 0.213 119 Q C 2.133 177.962 176.000 -0.286 0.000 1.012 119 Q CA 2.823 58.272 55.803 -0.590 0.000 0.876 119 Q CB -0.395 27.895 28.738 -0.746 0.000 0.954 119 Q HN 0.725 nan 8.270 nan 0.000 0.413 120 N N -0.409 118.159 118.700 -0.220 0.000 2.018 120 N HA -0.206 4.531 4.740 -0.005 0.000 0.196 120 N C 1.752 177.215 175.510 -0.077 0.000 1.043 120 N CA 1.700 54.685 53.050 -0.109 0.000 0.856 120 N CB -0.104 38.337 38.487 -0.076 0.000 1.042 120 N HN 0.371 nan 8.380 nan 0.000 0.423 121 E N 0.812 120.944 120.200 -0.115 0.000 2.106 121 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 121 E C 2.161 178.712 176.600 -0.081 0.000 0.984 121 E CA 0.371 56.765 56.400 -0.010 0.000 0.806 121 E CB -0.054 29.704 29.700 0.097 0.000 0.750 121 E HN 0.350 nan 8.360 nan 0.000 0.458 122 L N 0.600 121.534 121.223 -0.483 0.000 1.994 122 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 122 L C 2.338 179.177 176.870 -0.053 0.000 1.071 122 L CA 1.032 55.557 54.840 -0.524 0.000 0.745 122 L CB -0.178 41.458 42.059 -0.705 0.000 0.892 122 L HN -0.054 nan 8.230 nan 0.000 0.431 123 V N 0.552 120.454 119.914 -0.019 0.000 2.332 123 V HA -0.326 3.791 4.120 -0.005 0.000 0.248 123 V C 2.873 179.021 176.094 0.090 0.000 1.055 123 V CA 1.795 64.135 62.300 0.068 0.000 1.038 123 V CB -1.178 30.688 31.823 0.071 0.000 0.651 123 V HN 0.639 nan 8.190 nan 0.000 0.450 124 A N -0.324 122.544 122.820 0.079 0.000 1.933 124 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 124 A C 2.391 180.065 177.584 0.149 0.000 1.175 124 A CA 2.453 54.554 52.037 0.107 0.000 0.628 124 A CB -0.936 18.124 19.000 0.101 0.000 0.814 124 A HN 0.519 nan 8.150 nan 0.000 0.444 125 T N -0.450 114.226 114.554 0.203 0.000 2.746 125 T HA -0.101 4.246 4.350 -0.005 0.000 0.267 125 T C 1.839 176.672 174.700 0.221 0.000 1.039 125 T CA 1.553 63.800 62.100 0.246 0.000 1.142 125 T CB -0.354 68.755 68.868 0.401 0.000 0.866 125 T HN 0.159 nan 8.240 nan 0.000 0.444 126 V N 1.368 121.407 119.914 0.207 0.000 2.379 126 V HA -0.032 4.085 4.120 -0.005 0.000 0.245 126 V C 2.448 178.676 176.094 0.223 0.000 1.044 126 V CA 1.230 63.651 62.300 0.201 0.000 1.036 126 V CB -0.596 31.324 31.823 0.161 0.000 0.664 126 V HN 0.440 nan 8.190 nan 0.000 0.453 127 L N -0.082 121.258 121.223 0.195 0.000 2.141 127 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 127 L C 2.449 179.449 176.870 0.217 0.000 1.094 127 L CA 1.762 56.742 54.840 0.233 0.000 0.763 127 L CB -0.657 41.502 42.059 0.167 0.000 0.908 127 L HN 0.453 nan 8.230 nan 0.000 0.437 128 D N -0.316 120.186 120.400 0.170 0.000 2.117 128 D HA -0.199 4.438 4.640 -0.005 0.000 0.197 128 D C 2.046 178.438 176.300 0.152 0.000 0.987 128 D CA 1.191 55.270 54.000 0.132 0.000 0.829 128 D CB 0.245 41.117 40.800 0.121 0.000 0.961 128 D HN 0.336 nan 8.370 nan 0.000 0.460 129 Q N -0.396 119.531 119.800 0.211 0.000 2.123 129 Q HA -0.119 4.218 4.340 -0.005 0.000 0.199 129 Q C 2.118 178.309 176.000 0.319 0.000 0.966 129 Q CA 0.531 56.496 55.803 0.270 0.000 0.845 129 Q CB -0.543 28.344 28.738 0.249 0.000 0.907 129 Q HN 0.379 nan 8.270 nan 0.000 0.439 130 F N 2.247 122.276 119.950 0.133 0.000 2.234 130 F HA -0.099 4.427 4.527 -0.003 0.000 0.299 130 F C 2.160 177.997 175.800 0.061 0.000 1.087 130 F CA 1.121 59.189 58.000 0.112 0.000 1.340 130 F CB -0.015 39.047 39.000 0.103 0.000 1.031 130 F HN -0.106 nan 8.300 nan 0.000 0.500 131 K N 0.418 120.768 120.400 -0.084 0.000 2.097 131 K HA -0.185 4.132 4.320 -0.005 0.000 0.206 131 K C 1.916 178.372 176.600 -0.240 0.000 1.049 131 K CA 1.660 57.830 56.287 -0.195 0.000 0.933 131 K CB -0.243 32.223 32.500 -0.057 0.000 0.717 131 K HN 0.447 nan 8.250 nan 0.000 0.442 132 Q N -1.149 118.539 119.800 -0.186 0.000 2.245 132 Q HA -0.094 4.243 4.340 -0.005 0.000 0.201 132 Q C -0.022 175.533 176.000 -0.742 0.000 0.955 132 Q CA 0.934 56.490 55.803 -0.412 0.000 0.870 132 Q CB 0.280 28.752 28.738 -0.443 0.000 0.945 132 Q HN 0.293 nan 8.270 nan 0.000 0.461 133 Y N -0.449 119.650 120.300 -0.335 0.000 2.511 133 Y HA 0.232 4.781 4.550 -0.002 0.000 0.356 133 Y C -1.838 173.828 175.900 -0.391 0.000 1.002 133 Y CA -2.076 55.715 58.100 -0.516 0.000 1.127 133 Y CB 1.018 38.863 38.460 -1.025 0.000 1.137 133 Y HN 0.066 nan 8.280 nan 0.000 0.652 134 P HA -0.163 nan 4.420 nan 0.000 0.223 134 P C 1.355 178.628 177.300 -0.044 0.000 1.144 134 P CA 1.542 64.334 63.100 -0.513 0.000 0.783 134 P CB 0.268 31.715 31.700 -0.422 0.000 0.771 135 S N -3.378 112.380 115.700 0.097 0.000 2.527 135 S HA -0.016 4.451 4.470 -0.005 0.000 0.222 135 S C 0.822 175.699 174.600 0.461 0.000 0.985 135 S CA -0.137 58.215 58.200 0.253 0.000 0.921 135 S CB -0.874 62.476 63.200 0.250 0.000 0.772 135 S HN -0.069 nan 8.310 nan 0.000 0.529 136 Y N 3.168 123.610 120.300 0.237 0.000 2.298 136 Y HA 0.484 5.034 4.550 -0.001 0.000 0.329 136 Y C 0.680 176.733 175.900 0.255 0.000 1.293 136 Y CA -2.092 56.135 58.100 0.212 0.000 1.388 136 Y CB 0.553 39.130 38.460 0.196 0.000 1.309 136 Y HN 0.212 nan 8.280 nan 0.000 0.544 137 K N 0.362 120.919 120.400 0.262 0.000 2.087 137 K HA 0.642 4.959 4.320 -0.005 0.000 0.255 137 K C -1.661 175.031 176.600 0.154 0.000 0.988 137 K CA -0.557 55.861 56.287 0.219 0.000 0.915 137 K CB 1.155 33.761 32.500 0.177 0.000 1.043 137 K HN 0.368 nan 8.250 nan 0.000 0.457 138 V N 1.718 121.721 119.914 0.148 0.000 2.334 138 V HA 0.502 4.619 4.120 -0.005 0.000 0.281 138 V C -0.567 175.627 176.094 0.167 0.000 1.016 138 V CA -0.805 61.544 62.300 0.082 0.000 0.832 138 V CB 0.776 32.585 31.823 -0.024 0.000 0.999 138 V HN 0.886 nan 8.190 nan 0.000 0.439 139 A N 5.107 127.995 122.820 0.112 0.000 2.318 139 A HA 0.869 5.186 4.320 -0.005 0.000 0.317 139 A C -0.718 177.019 177.584 0.254 0.000 1.159 139 A CA -0.548 51.622 52.037 0.222 0.000 0.799 139 A CB 1.517 20.662 19.000 0.243 0.000 1.194 139 A HN 0.668 nan 8.150 nan 0.000 0.479 140 V N 1.844 121.893 119.914 0.227 0.000 2.398 140 V HA 0.776 4.893 4.120 -0.005 0.000 0.286 140 V C 0.341 176.591 176.094 0.260 0.000 1.026 140 V CA -0.258 62.180 62.300 0.230 0.000 0.868 140 V CB 1.144 33.054 31.823 0.144 0.000 0.982 140 V HN 0.997 nan 8.190 nan 0.000 0.443 141 T N 2.639 117.382 114.554 0.315 0.000 2.883 141 T HA 0.865 5.212 4.350 -0.005 0.000 0.301 141 T C -0.487 174.380 174.700 0.279 0.000 1.158 141 T CA 0.120 62.398 62.100 0.296 0.000 1.007 141 T CB 1.993 71.090 68.868 0.383 0.000 1.186 141 T HN 1.306 nan 8.240 nan 0.000 0.499 142 G N 2.103 111.036 108.800 0.221 0.000 2.655 142 G HA2 0.449 4.406 3.960 -0.005 0.000 0.296 142 G HA3 0.449 4.406 3.960 -0.005 0.000 0.296 142 G C -1.907 173.081 174.900 0.147 0.000 1.485 142 G CA -0.652 44.563 45.100 0.191 0.000 0.869 142 G HN 0.964 nan 8.290 nan 0.000 0.540 143 H N 1.514 120.607 119.070 0.039 0.000 2.472 143 H HA 0.687 5.240 4.556 -0.005 0.000 0.338 143 H C 0.852 176.187 175.328 0.012 0.000 1.133 143 H CA 0.687 56.727 56.048 -0.012 0.000 1.216 143 H CB 1.915 31.681 29.762 0.005 0.000 1.497 143 H HN 1.040 nan 8.280 nan 0.000 0.500 144 S N 2.312 117.660 115.700 -0.587 0.000 4.116 144 S HA -0.339 4.128 4.470 -0.005 0.000 0.623 144 S C 1.505 175.924 174.600 -0.302 0.000 1.933 144 S CA 1.401 59.383 58.200 -0.364 0.000 4.224 144 S CB -1.345 61.515 63.200 -0.566 0.000 0.208 144 S HN 0.678 nan 8.310 nan 0.000 0.527 145 L N 2.942 123.813 121.223 -0.586 0.000 2.079 145 L HA 0.161 4.498 4.340 -0.005 0.000 0.210 145 L C 2.505 179.208 176.870 -0.278 0.000 1.081 145 L CA 3.184 57.743 54.840 -0.468 0.000 0.752 145 L CB -1.488 40.196 42.059 -0.625 0.000 0.896 145 L HN 0.774 nan 8.230 nan 0.000 0.433 146 G N -1.026 107.662 108.800 -0.188 0.000 2.450 146 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.220 146 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.220 146 G C 1.498 176.350 174.900 -0.081 0.000 1.130 146 G CA 0.646 45.720 45.100 -0.042 0.000 0.760 146 G HN 0.619 nan 8.290 nan 0.000 0.557 147 G N 0.831 109.565 108.800 -0.110 0.000 2.408 147 G HA2 0.116 4.073 3.960 -0.005 0.000 0.217 147 G HA3 0.116 4.073 3.960 -0.005 0.000 0.217 147 G C 2.000 176.785 174.900 -0.193 0.000 1.150 147 G CA 1.408 46.457 45.100 -0.085 0.000 0.776 147 G HN 0.616 nan 8.290 nan 0.000 0.542 148 A N 0.922 123.543 122.820 -0.332 0.000 1.872 148 A HA -0.003 4.314 4.320 -0.005 0.000 0.214 148 A C 2.666 179.986 177.584 -0.439 0.000 1.187 148 A CA 2.631 54.369 52.037 -0.497 0.000 0.614 148 A CB -1.108 17.149 19.000 -1.238 0.000 0.826 148 A HN 0.507 nan 8.150 nan 0.000 0.442 149 T N -2.849 111.419 114.554 -0.476 0.000 2.821 149 T HA -0.103 4.244 4.350 -0.005 0.000 0.267 149 T C 1.719 175.799 174.700 -1.032 0.000 1.046 149 T CA 1.371 63.057 62.100 -0.689 0.000 1.139 149 T CB -0.783 67.689 68.868 -0.660 0.000 0.871 149 T HN 0.087 nan 8.240 nan 0.000 0.454 150 V N 1.142 120.598 119.914 -0.763 0.000 2.332 150 V HA -0.059 4.058 4.120 -0.005 0.000 0.248 150 V C 2.496 178.363 176.094 -0.379 0.000 1.055 150 V CA 1.953 64.002 62.300 -0.419 0.000 1.038 150 V CB -0.542 31.254 31.823 -0.045 0.000 0.651 150 V HN 0.548 nan 8.190 nan 0.000 0.450 151 L N -0.338 120.665 121.223 -0.366 0.000 2.027 151 L HA -0.107 4.230 4.340 -0.005 0.000 0.206 151 L C 2.180 178.854 176.870 -0.327 0.000 1.074 151 L CA 2.036 56.663 54.840 -0.356 0.000 0.745 151 L CB -0.676 41.237 42.059 -0.243 0.000 0.898 151 L HN 0.271 nan 8.230 nan 0.000 0.433 152 L N -1.084 119.916 121.223 -0.373 0.000 2.079 152 L HA -0.289 4.048 4.340 -0.005 0.000 0.210 152 L C 2.868 179.334 176.870 -0.675 0.000 1.081 152 L CA 1.408 56.019 54.840 -0.382 0.000 0.752 152 L CB -0.955 40.894 42.059 -0.349 0.000 0.896 152 L HN 0.563 nan 8.230 nan 0.000 0.433 153 C N 0.268 118.972 119.300 -0.994 0.000 2.413 153 C HA -0.192 4.265 4.460 -0.005 0.000 0.277 153 C C 3.146 178.004 174.990 -0.219 0.000 1.228 153 C CA 1.000 59.578 59.018 -0.733 0.000 1.731 153 C CB -0.743 26.819 27.740 -0.295 0.000 2.042 153 C HN 0.575 nan 8.230 nan 0.000 0.468 154 A N 0.245 122.947 122.820 -0.197 0.000 1.933 154 A HA -0.044 4.274 4.320 -0.005 0.000 0.218 154 A C 2.221 179.759 177.584 -0.077 0.000 1.175 154 A CA 1.858 53.819 52.037 -0.127 0.000 0.628 154 A CB -0.683 18.180 19.000 -0.228 0.000 0.814 154 A HN 0.708 nan 8.150 nan 0.000 0.444 155 L N -0.748 120.427 121.223 -0.080 0.000 2.056 155 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 155 L C 2.442 179.428 176.870 0.194 0.000 1.078 155 L CA 1.621 56.504 54.840 0.072 0.000 0.749 155 L CB -0.654 41.511 42.059 0.177 0.000 0.901 155 L HN 0.392 nan 8.230 nan 0.000 0.433 156 D N 0.594 121.078 120.400 0.139 0.000 2.092 156 D HA -0.192 4.445 4.640 -0.005 0.000 0.193 156 D C 2.285 178.675 176.300 0.151 0.000 0.994 156 D CA 1.464 55.573 54.000 0.181 0.000 0.828 156 D CB -0.087 40.860 40.800 0.246 0.000 0.963 156 D HN 0.168 nan 8.370 nan 0.000 0.450 157 L N -0.666 120.628 121.223 0.118 0.000 2.042 157 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 157 L C 2.446 179.367 176.870 0.085 0.000 1.076 157 L CA 1.419 56.309 54.840 0.083 0.000 0.749 157 L CB -0.718 41.367 42.059 0.043 0.000 0.893 157 L HN 0.172 nan 8.230 nan 0.000 0.432 158 Y N 0.663 120.949 120.300 -0.025 0.000 2.224 158 Y HA -0.275 4.272 4.550 -0.005 0.000 0.289 158 Y C 2.667 178.576 175.900 0.014 0.000 1.146 158 Y CA 1.632 59.714 58.100 -0.030 0.000 1.182 158 Y CB -0.139 38.290 38.460 -0.052 0.000 0.983 158 Y HN 0.174 nan 8.280 nan 0.000 0.524 159 Q N -0.439 119.443 119.800 0.137 0.000 2.119 159 Q HA -0.147 4.190 4.340 -0.005 0.000 0.201 159 Q C 2.044 178.043 176.000 -0.001 0.000 0.972 159 Q CA 1.151 57.007 55.803 0.087 0.000 0.847 159 Q CB -0.016 28.810 28.738 0.146 0.000 0.903 159 Q HN 0.267 nan 8.270 nan 0.000 0.433 160 R N 1.587 122.094 120.500 0.011 0.000 2.241 160 R HA -0.115 4.222 4.340 -0.005 0.000 0.224 160 R C -0.098 176.183 176.300 -0.031 0.000 1.101 160 R CA 0.874 56.976 56.100 0.004 0.000 0.995 160 R CB -1.083 29.233 30.300 0.026 0.000 0.870 160 R HN 0.552 nan 8.270 nan 0.000 0.463 161 E N 0.944 121.087 120.200 -0.094 0.000 2.173 161 E HA -0.254 4.093 4.350 -0.005 0.000 0.160 161 E C -0.549 176.026 176.600 -0.042 0.000 1.581 161 E CA 0.609 56.931 56.400 -0.129 0.000 0.618 161 E CB -1.312 28.286 29.700 -0.170 0.000 1.049 161 E HN 0.409 nan 8.360 nan 0.000 0.311 162 E N 0.298 120.491 120.200 -0.012 0.000 2.651 162 E HA 0.193 4.540 4.350 -0.005 0.000 0.208 162 E C 1.153 177.857 176.600 0.173 0.000 0.997 162 E CA 0.172 56.615 56.400 0.072 0.000 1.020 162 E CB 0.738 30.496 29.700 0.096 0.000 1.052 162 E HN 0.758 nan 8.360 nan 0.000 0.465 163 G N 1.131 109.998 108.800 0.111 0.000 2.195 163 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.224 163 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.224 163 G C 0.152 175.119 174.900 0.112 0.000 0.990 163 G CA -0.355 44.879 45.100 0.223 0.000 0.639 163 G HN 0.193 nan 8.290 nan 0.000 0.514 164 L N 2.326 123.502 121.223 -0.078 0.000 2.265 164 L HA 0.658 4.995 4.340 -0.005 0.000 0.288 164 L C 0.811 177.641 176.870 -0.068 0.000 1.058 164 L CA 0.253 54.981 54.840 -0.187 0.000 0.809 164 L CB 1.517 43.417 42.059 -0.264 0.000 1.179 164 L HN 0.494 nan 8.230 nan 0.000 0.429 165 S N 0.040 115.734 115.700 -0.010 0.000 2.880 165 S HA 0.241 4.708 4.470 -0.005 0.000 0.308 165 S C 0.787 175.420 174.600 0.055 0.000 1.195 165 S CA 0.054 58.303 58.200 0.083 0.000 0.866 165 S CB 1.223 64.440 63.200 0.029 0.000 1.254 165 S HN 0.527 nan 8.310 nan 0.000 0.571 166 S N 0.550 116.282 115.700 0.054 0.000 2.500 166 S HA -0.077 4.390 4.470 -0.005 0.000 0.239 166 S C 1.691 176.169 174.600 -0.202 0.000 0.989 166 S CA 1.422 59.544 58.200 -0.130 0.000 0.951 166 S CB -0.997 62.144 63.200 -0.098 0.000 0.759 166 S HN 1.309 nan 8.310 nan 0.000 0.523 167 S N 1.921 117.570 115.700 -0.085 0.000 2.524 167 S HA 0.080 4.547 4.470 -0.005 0.000 0.216 167 S C 1.026 175.620 174.600 -0.010 0.000 0.987 167 S CA 0.267 58.439 58.200 -0.048 0.000 0.909 167 S CB -0.403 62.813 63.200 0.027 0.000 0.781 167 S HN 0.771 nan 8.310 nan 0.000 0.521 168 N N 0.343 119.022 118.700 -0.035 0.000 2.232 168 N HA 0.266 5.003 4.740 -0.005 0.000 0.240 168 N C -0.768 174.790 175.510 0.080 0.000 1.307 168 N CA -0.442 52.706 53.050 0.163 0.000 0.859 168 N CB -0.005 38.592 38.487 0.184 0.000 1.260 168 N HN 0.392 nan 8.380 nan 0.000 0.501 169 L N 0.712 121.768 121.223 -0.278 0.000 2.349 169 L HA 0.681 5.018 4.340 -0.005 0.000 0.278 169 L C -1.835 174.676 176.870 -0.600 0.000 0.996 169 L CA -0.633 54.074 54.840 -0.220 0.000 0.825 169 L CB 0.904 42.867 42.059 -0.160 0.000 1.243 169 L HN -0.046 nan 8.230 nan 0.000 0.412 170 F N 5.566 125.457 119.950 -0.098 0.000 2.520 170 F HA 0.667 5.191 4.527 -0.006 0.000 0.322 170 F C -0.576 175.069 175.800 -0.258 0.000 1.103 170 F CA -0.725 57.162 58.000 -0.189 0.000 0.926 170 F CB 2.009 40.952 39.000 -0.095 0.000 1.154 170 F HN 0.336 nan 8.300 nan 0.000 0.453 171 L N 3.930 124.980 121.223 -0.288 0.000 2.365 171 L HA 0.648 4.985 4.340 -0.005 0.000 0.273 171 L C -2.007 174.603 176.870 -0.433 0.000 1.000 171 L CA -0.869 53.802 54.840 -0.282 0.000 0.819 171 L CB 1.278 43.081 42.059 -0.426 0.000 1.284 171 L HN 0.504 nan 8.230 nan 0.000 0.418 172 Y N 2.416 122.673 120.300 -0.072 0.000 2.373 172 Y HA 0.657 5.204 4.550 -0.005 0.000 0.336 172 Y C 0.127 176.062 175.900 0.058 0.000 0.979 172 Y CA -0.530 57.554 58.100 -0.028 0.000 1.080 172 Y CB 2.360 40.700 38.460 -0.201 0.000 1.190 172 Y HN 0.710 nan 8.280 nan 0.000 0.446 173 T N -0.038 114.666 114.554 0.249 0.000 2.908 173 T HA 0.813 5.160 4.350 -0.005 0.000 0.290 173 T C -0.916 173.878 174.700 0.157 0.000 1.034 173 T CA -1.000 61.212 62.100 0.187 0.000 1.010 173 T CB 2.060 71.024 68.868 0.161 0.000 1.068 173 T HN 0.424 nan 8.240 nan 0.000 0.481 174 Q N 0.460 120.297 119.800 0.061 0.000 2.323 174 Q HA 0.646 4.983 4.340 -0.005 0.000 0.271 174 Q C 0.634 176.530 176.000 -0.174 0.000 1.048 174 Q CA -0.054 55.661 55.803 -0.146 0.000 0.792 174 Q CB 1.654 30.147 28.738 -0.409 0.000 1.280 174 Q HN 1.381 nan 8.270 nan 0.000 0.441 175 G N 1.555 110.339 108.800 -0.026 0.000 2.305 175 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.287 175 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.287 175 G C -0.158 174.852 174.900 0.182 0.000 1.036 175 G CA 0.544 45.791 45.100 0.245 0.000 0.887 175 G HN 0.547 nan 8.290 nan 0.000 0.505 176 Q N 0.484 120.352 119.800 0.115 0.000 2.288 176 Q HA 0.406 4.743 4.340 -0.005 0.000 0.254 176 Q C -2.018 174.117 176.000 0.226 0.000 0.932 176 Q CA -1.799 54.077 55.803 0.121 0.000 0.902 176 Q CB 1.603 30.403 28.738 0.102 0.000 1.203 176 Q HN 0.307 nan 8.270 nan 0.000 0.415 177 P HA 0.147 nan 4.420 nan 0.000 0.276 177 P C -0.859 176.599 177.300 0.264 0.000 1.252 177 P CA -0.151 63.125 63.100 0.293 0.000 0.802 177 P CB 0.779 32.761 31.700 0.470 0.000 1.035 178 R N 0.282 120.794 120.500 0.019 0.000 2.590 178 R HA 0.153 4.490 4.340 -0.005 0.000 0.274 178 R C 0.970 177.417 176.300 0.246 0.000 1.061 178 R CA -0.275 55.707 56.100 -0.198 0.000 1.081 178 R CB 0.183 30.296 30.300 -0.312 0.000 0.984 178 R HN 0.280 nan 8.270 nan 0.000 0.448 179 V N 1.114 121.134 119.914 0.177 0.000 3.048 179 V HA 0.200 4.317 4.120 -0.005 0.000 0.241 179 V C 0.902 176.734 176.094 -0.436 0.000 1.129 179 V CA 1.253 63.655 62.300 0.170 0.000 1.128 179 V CB 0.787 32.655 31.823 0.075 0.000 0.849 179 V HN 0.967 nan 8.190 nan 0.000 0.475 180 G N 0.015 108.388 108.800 -0.713 0.000 2.866 180 G HA2 0.515 4.472 3.960 -0.005 0.000 0.289 180 G HA3 0.515 4.472 3.960 -0.005 0.000 0.289 180 G C -1.707 172.676 174.900 -0.862 0.000 1.396 180 G CA -0.102 44.261 45.100 -1.228 0.000 0.848 180 G HN 0.217 nan 8.290 nan 0.000 0.515 181 D N -0.843 119.245 120.400 -0.519 0.000 2.447 181 D HA 0.311 4.948 4.640 -0.005 0.000 0.265 181 D C -1.680 174.661 176.300 0.069 0.000 1.250 181 D CA -1.464 52.510 54.000 -0.044 0.000 1.046 181 D CB 0.155 41.009 40.800 0.090 0.000 1.095 181 D HN 0.054 nan 8.370 nan 0.000 0.555 182 P HA -0.127 nan 4.420 nan 0.000 0.216 182 P C 1.280 178.627 177.300 0.078 0.000 1.153 182 P CA 2.750 65.896 63.100 0.077 0.000 0.858 182 P CB -0.152 31.587 31.700 0.066 0.000 0.789 183 A N -1.156 121.720 122.820 0.093 0.000 1.902 183 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 183 A C 2.120 179.796 177.584 0.154 0.000 1.181 183 A CA 1.533 53.633 52.037 0.105 0.000 0.623 183 A CB -1.836 17.225 19.000 0.102 0.000 0.818 183 A HN 0.218 nan 8.150 nan 0.000 0.443 184 F N 0.948 120.893 119.950 -0.008 0.000 2.206 184 F HA 0.074 4.598 4.527 -0.005 0.000 0.298 184 F C 2.382 178.197 175.800 0.024 0.000 1.090 184 F CA 0.974 58.972 58.000 -0.004 0.000 1.323 184 F CB -0.398 38.506 39.000 -0.159 0.000 1.028 184 F HN 0.231 nan 8.300 nan 0.000 0.492 185 A N 0.799 123.609 122.820 -0.017 0.000 1.940 185 A HA -0.225 4.092 4.320 -0.005 0.000 0.219 185 A C 2.134 179.620 177.584 -0.164 0.000 1.176 185 A CA 1.898 53.852 52.037 -0.139 0.000 0.631 185 A CB -1.009 17.999 19.000 0.013 0.000 0.814 185 A HN 0.532 nan 8.150 nan 0.000 0.446 186 N N -1.399 117.262 118.700 -0.066 0.000 2.166 186 N HA -0.186 4.551 4.740 -0.005 0.000 0.186 186 N C 1.630 177.095 175.510 -0.076 0.000 1.019 186 N CA 1.759 54.779 53.050 -0.051 0.000 0.856 186 N CB -0.518 37.972 38.487 0.005 0.000 0.993 186 N HN 0.685 nan 8.380 nan 0.000 0.426 187 Y N 2.189 122.389 120.300 -0.166 0.000 2.181 187 Y HA -0.163 4.384 4.550 -0.005 0.000 0.288 187 Y C 2.237 177.981 175.900 -0.259 0.000 1.146 187 Y CA 1.093 59.090 58.100 -0.172 0.000 1.164 187 Y CB -0.558 37.822 38.460 -0.134 0.000 0.982 187 Y HN -0.215 nan 8.280 nan 0.000 0.515 188 V N -0.653 118.820 119.914 -0.735 0.000 2.332 188 V HA -0.324 3.793 4.120 -0.005 0.000 0.248 188 V C 2.457 178.242 176.094 -0.515 0.000 1.055 188 V CA 1.814 63.661 62.300 -0.756 0.000 1.038 188 V CB -1.045 30.436 31.823 -0.569 0.000 0.651 188 V HN 0.368 nan 8.190 nan 0.000 0.450 189 V N 0.955 120.669 119.914 -0.333 0.000 2.343 189 V HA -0.251 3.866 4.120 -0.005 0.000 0.247 189 V C 2.767 178.709 176.094 -0.254 0.000 1.051 189 V CA 2.301 64.465 62.300 -0.228 0.000 1.036 189 V CB -0.850 30.884 31.823 -0.149 0.000 0.654 189 V HN 0.790 nan 8.190 nan 0.000 0.451 190 S N 0.895 116.433 115.700 -0.269 0.000 2.440 190 S HA -0.252 4.215 4.470 -0.005 0.000 0.240 190 S C 1.994 176.434 174.600 -0.266 0.000 1.014 190 S CA 2.056 60.133 58.200 -0.204 0.000 0.980 190 S CB -0.870 62.265 63.200 -0.108 0.000 0.775 190 S HN 0.794 nan 8.310 nan 0.000 0.499 191 T N -2.795 111.467 114.554 -0.487 0.000 3.055 191 T HA 0.352 4.699 4.350 -0.005 0.000 0.265 191 T C 1.839 176.279 174.700 -0.433 0.000 1.111 191 T CA 1.127 62.852 62.100 -0.626 0.000 1.118 191 T CB -0.889 67.251 68.868 -1.213 0.000 0.909 191 T HN 1.321 nan 8.240 nan 0.000 0.501 192 G N 1.374 109.984 108.800 -0.317 0.000 2.189 192 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.267 192 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.267 192 G C 0.152 174.901 174.900 -0.253 0.000 0.975 192 G CA 0.213 45.184 45.100 -0.215 0.000 0.644 192 G HN 0.687 nan 8.290 nan 0.000 0.537 193 I N 2.628 122.980 120.570 -0.363 0.000 2.741 193 I HA 0.141 4.308 4.170 -0.005 0.000 0.288 193 I C -1.555 174.398 176.117 -0.273 0.000 1.192 193 I CA -1.319 59.761 61.300 -0.367 0.000 1.426 193 I CB 0.632 38.362 38.000 -0.450 0.000 1.367 193 I HN -0.075 nan 8.210 nan 0.000 0.563 194 P HA -0.059 nan 4.420 nan 0.000 0.265 194 P C -1.106 176.104 177.300 -0.149 0.000 1.222 194 P CA 0.309 63.291 63.100 -0.198 0.000 0.767 194 P CB 0.061 31.610 31.700 -0.251 0.000 0.801 195 Y N 4.648 124.808 120.300 -0.233 0.000 2.426 195 Y HA 0.392 4.940 4.550 -0.004 0.000 0.325 195 Y C -0.358 175.453 175.900 -0.148 0.000 0.989 195 Y CA -1.710 56.252 58.100 -0.231 0.000 1.284 195 Y CB 0.914 39.254 38.460 -0.200 0.000 1.104 195 Y HN 0.241 nan 8.280 nan 0.000 0.481 196 R N 4.805 125.320 120.500 0.026 0.000 2.204 196 R HA 0.374 4.711 4.340 -0.005 0.000 0.341 196 R C -0.254 176.126 176.300 0.134 0.000 1.035 196 R CA -0.602 55.521 56.100 0.037 0.000 0.887 196 R CB 1.113 31.272 30.300 -0.236 0.000 1.114 196 R HN 0.542 nan 8.270 nan 0.000 0.473 197 R N 2.507 123.058 120.500 0.085 0.000 2.235 197 R HA 0.141 4.478 4.340 -0.005 0.000 0.338 197 R C -0.803 175.612 176.300 0.192 0.000 1.087 197 R CA -0.113 56.016 56.100 0.049 0.000 0.948 197 R CB 0.680 30.808 30.300 -0.286 0.000 1.099 197 R HN 0.434 nan 8.270 nan 0.000 0.483 198 T N 3.447 118.161 114.554 0.266 0.000 2.817 198 T HA 0.296 4.643 4.350 -0.005 0.000 0.293 198 T C -0.408 174.558 174.700 0.443 0.000 0.964 198 T CA -0.412 61.925 62.100 0.394 0.000 1.085 198 T CB 1.518 70.676 68.868 0.483 0.000 0.921 198 T HN 0.228 nan 8.240 nan 0.000 0.502 199 V N 3.501 123.677 119.914 0.436 0.000 2.588 199 V HA 0.424 4.542 4.120 -0.005 0.000 0.304 199 V C -0.158 176.118 176.094 0.303 0.000 1.042 199 V CA -1.121 61.423 62.300 0.406 0.000 0.877 199 V CB 1.907 33.853 31.823 0.205 0.000 0.996 199 V HN 0.836 nan 8.190 nan 0.000 0.425 200 N N 4.079 122.742 118.700 -0.061 0.000 2.500 200 N HA 0.276 5.013 4.740 -0.005 0.000 0.236 200 N C 0.637 176.115 175.510 -0.054 0.000 1.022 200 N CA 0.071 52.830 53.050 -0.485 0.000 0.935 200 N CB 0.241 37.931 38.487 -1.328 0.000 1.147 200 N HN 0.854 nan 8.380 nan 0.000 0.512 201 E N 1.843 122.087 120.200 0.073 0.000 3.428 201 E HA -0.422 3.925 4.350 -0.005 0.000 0.443 201 E C 0.161 177.043 176.600 0.469 0.000 1.604 201 E CA 1.544 58.096 56.400 0.254 0.000 1.328 201 E CB -0.570 29.146 29.700 0.027 0.000 1.408 201 E HN 0.620 nan 8.360 nan 0.000 0.437 202 R N 1.570 122.234 120.500 0.273 0.000 2.359 202 R HA 0.045 4.382 4.340 -0.005 0.000 0.231 202 R C -0.081 176.367 176.300 0.247 0.000 0.913 202 R CA 0.033 56.287 56.100 0.256 0.000 1.075 202 R CB -0.037 30.374 30.300 0.185 0.000 1.087 202 R HN 0.277 nan 8.270 nan 0.000 0.515 203 D N 1.684 122.235 120.400 0.253 0.000 2.793 203 D HA -0.178 4.459 4.640 -0.005 0.000 0.230 203 D C 0.948 177.431 176.300 0.304 0.000 1.139 203 D CA 0.425 54.596 54.000 0.284 0.000 0.838 203 D CB 0.484 41.499 40.800 0.357 0.000 1.149 203 D HN 0.191 nan 8.370 nan 0.000 0.526 204 I N 3.974 124.678 120.570 0.224 0.000 2.676 204 I HA -0.221 3.946 4.170 -0.005 0.000 0.259 204 I C 1.755 177.954 176.117 0.137 0.000 1.194 204 I CA 0.385 61.808 61.300 0.205 0.000 1.473 204 I CB 0.322 38.380 38.000 0.096 0.000 1.096 204 I HN 0.319 nan 8.210 nan 0.000 0.443 205 V N 2.356 122.301 119.914 0.052 0.000 2.287 205 V HA -0.168 3.949 4.120 -0.005 0.000 0.248 205 V C -0.417 175.721 176.094 0.073 0.000 1.053 205 V CA 1.975 64.290 62.300 0.024 0.000 1.027 205 V CB -2.230 29.504 31.823 -0.147 0.000 0.646 205 V HN 0.387 nan 8.190 nan 0.000 0.447 206 P HA -0.120 nan 4.420 nan 0.000 0.226 206 P C 0.964 178.123 177.300 -0.234 0.000 1.146 206 P CA 1.273 64.342 63.100 -0.052 0.000 0.773 206 P CB -0.161 31.410 31.700 -0.215 0.000 0.772 207 H N -1.949 117.176 119.070 0.091 0.000 2.542 207 H HA 0.294 4.847 4.556 -0.005 0.000 0.283 207 H C 0.465 175.743 175.328 -0.083 0.000 1.059 207 H CA -0.112 55.937 56.048 0.003 0.000 1.162 207 H CB 0.277 30.025 29.762 -0.024 0.000 1.539 207 H HN 0.191 nan 8.280 nan 0.000 0.543 208 L N 3.121 124.317 121.223 -0.046 0.000 2.329 208 L HA 0.369 4.706 4.340 -0.005 0.000 0.279 208 L C -2.240 174.353 176.870 -0.462 0.000 1.014 208 L CA -2.051 52.670 54.840 -0.198 0.000 0.814 208 L CB 2.267 44.287 42.059 -0.066 0.000 1.257 208 L HN -0.080 nan 8.230 nan 0.000 0.424 209 P HA 0.231 nan 4.420 nan 0.000 0.276 209 P C -2.686 174.290 177.300 -0.540 0.000 1.252 209 P CA -1.822 60.609 63.100 -1.115 0.000 0.802 209 P CB -0.222 30.233 31.700 -2.075 0.000 1.035 210 P HA -0.076 nan 4.420 nan 0.000 0.265 210 P C 0.881 178.111 177.300 -0.117 0.000 1.187 210 P CA 0.398 63.397 63.100 -0.168 0.000 0.766 210 P CB 0.102 31.731 31.700 -0.117 0.000 0.820 211 A N 4.246 127.027 122.820 -0.066 0.000 1.903 211 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 211 A C 2.268 179.850 177.584 -0.003 0.000 1.191 211 A CA 2.728 54.750 52.037 -0.025 0.000 0.638 211 A CB -1.669 17.321 19.000 -0.017 0.000 0.823 211 A HN 0.592 nan 8.150 nan 0.000 0.451 212 A N -1.685 121.128 122.820 -0.012 0.000 1.978 212 A HA -0.126 4.191 4.320 -0.005 0.000 0.220 212 A C 1.999 179.601 177.584 0.030 0.000 1.170 212 A CA 1.684 53.720 52.037 -0.001 0.000 0.636 212 A CB -0.724 18.270 19.000 -0.009 0.000 0.810 212 A HN 0.786 nan 8.150 nan 0.000 0.448 213 F N 0.106 119.948 119.950 -0.180 0.000 2.451 213 F HA 0.188 4.712 4.527 -0.005 0.000 0.299 213 F C 1.668 177.356 175.800 -0.186 0.000 1.101 213 F CA 1.408 59.270 58.000 -0.229 0.000 1.436 213 F CB 0.020 38.791 39.000 -0.381 0.000 1.074 213 F HN 0.403 nan 8.300 nan 0.000 0.553 214 G N -1.386 107.479 108.800 0.107 0.000 2.192 214 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.193 214 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.193 214 G C 0.210 175.336 174.900 0.377 0.000 0.999 214 G CA -0.209 44.975 45.100 0.141 0.000 0.659 214 G HN 0.127 nan 8.290 nan 0.000 0.503 215 F N -0.201 119.803 119.950 0.091 0.000 2.380 215 F HA 0.940 5.465 4.527 -0.005 0.000 0.319 215 F C 0.443 176.217 175.800 -0.045 0.000 1.113 215 F CA -1.910 56.097 58.000 0.012 0.000 1.056 215 F CB 1.473 40.425 39.000 -0.079 0.000 1.289 215 F HN 0.158 nan 8.300 nan 0.000 0.515 216 L N 0.654 121.936 121.223 0.098 0.000 2.556 216 L HA 0.392 4.729 4.340 -0.005 0.000 0.257 216 L C -1.206 175.666 176.870 0.002 0.000 0.955 216 L CA -0.435 54.421 54.840 0.027 0.000 0.850 216 L CB 1.852 43.949 42.059 0.063 0.000 1.398 216 L HN 0.450 nan 8.230 nan 0.000 0.412 217 H N 1.945 121.041 119.070 0.044 0.000 2.481 217 H HA 0.829 5.382 4.556 -0.005 0.000 0.339 217 H C -0.498 174.806 175.328 -0.040 0.000 1.131 217 H CA 0.242 56.299 56.048 0.014 0.000 1.301 217 H CB 1.891 31.627 29.762 -0.042 0.000 1.476 217 H HN 0.827 nan 8.280 nan 0.000 0.529 218 A N 0.917 123.796 122.820 0.097 0.000 2.346 218 A HA 0.735 5.052 4.320 -0.005 0.000 0.313 218 A C -0.003 177.361 177.584 -0.368 0.000 1.140 218 A CA -0.215 51.783 52.037 -0.064 0.000 0.826 218 A CB 1.249 20.237 19.000 -0.021 0.000 1.332 218 A HN 0.953 nan 8.150 nan 0.000 0.457 219 G N -0.374 108.085 108.800 -0.568 0.000 2.907 219 G HA2 0.109 4.066 3.960 -0.005 0.000 0.686 219 G HA3 0.109 4.066 3.960 -0.005 0.000 0.686 219 G C -0.468 174.130 174.900 -0.502 0.000 1.115 219 G CA -0.062 44.385 45.100 -1.088 0.000 0.760 219 G HN 1.122 nan 8.290 nan 0.000 0.620 220 E N 0.684 120.708 120.200 -0.293 0.000 2.351 220 E HA 0.266 4.613 4.350 -0.005 0.000 0.266 220 E C 0.526 177.074 176.600 -0.086 0.000 1.031 220 E CA -0.088 56.227 56.400 -0.141 0.000 0.911 220 E CB 0.403 30.085 29.700 -0.031 0.000 0.986 220 E HN 0.496 nan 8.360 nan 0.000 0.446 221 E N 4.499 124.615 120.200 -0.139 0.000 2.180 221 E HA 0.041 4.388 4.350 -0.005 0.000 0.283 221 E C -1.351 175.213 176.600 -0.061 0.000 1.061 221 E CA -0.371 55.986 56.400 -0.072 0.000 0.861 221 E CB 0.420 30.055 29.700 -0.108 0.000 1.056 221 E HN 0.463 nan 8.360 nan 0.000 0.407 222 Y N 4.404 124.771 120.300 0.112 0.000 2.504 222 Y HA 0.186 4.733 4.550 -0.005 0.000 0.339 222 Y C -0.606 175.465 175.900 0.284 0.000 0.974 222 Y CA -0.691 57.527 58.100 0.197 0.000 1.232 222 Y CB 0.486 39.082 38.460 0.226 0.000 1.108 222 Y HN 0.531 nan 8.280 nan 0.000 0.509 223 W N 6.893 128.254 121.300 0.102 0.000 2.294 223 W HA 0.537 5.194 4.660 -0.005 0.000 0.314 223 W C -1.044 175.501 176.519 0.042 0.000 1.044 223 W CA -2.231 55.154 57.345 0.067 0.000 1.284 223 W CB 0.395 29.874 29.460 0.032 0.000 1.231 223 W HN 0.381 nan 8.180 nan 0.000 0.419 224 I N 6.918 127.454 120.570 -0.055 0.000 2.505 224 I HA -0.007 4.160 4.170 -0.005 0.000 0.287 224 I C 1.551 177.316 176.117 -0.586 0.000 1.104 224 I CA 0.590 61.722 61.300 -0.280 0.000 1.387 224 I CB 0.640 38.411 38.000 -0.382 0.000 1.404 224 I HN 0.569 nan 8.210 nan 0.000 0.528 225 T N 0.149 114.336 114.554 -0.612 0.000 3.014 225 T HA 0.160 4.507 4.350 -0.005 0.000 0.250 225 T C 0.368 174.830 174.700 -0.396 0.000 1.060 225 T CA -0.064 61.573 62.100 -0.771 0.000 1.040 225 T CB 0.454 68.805 68.868 -0.863 0.000 0.971 225 T HN 0.575 nan 8.240 nan 0.000 0.497 226 D N -0.373 119.866 120.400 -0.270 0.000 2.654 226 D HA 0.312 4.949 4.640 -0.005 0.000 0.231 226 D C -0.768 175.456 176.300 -0.128 0.000 1.239 226 D CA -0.451 53.446 54.000 -0.172 0.000 0.790 226 D CB 1.964 42.687 40.800 -0.129 0.000 1.480 226 D HN -0.005 nan 8.370 nan 0.000 0.442 227 N N -0.432 118.209 118.700 -0.099 0.000 2.250 227 N HA 0.082 4.819 4.740 -0.005 0.000 0.190 227 N C -0.503 174.989 175.510 -0.030 0.000 1.116 227 N CA -0.011 53.000 53.050 -0.064 0.000 0.881 227 N CB 0.885 39.330 38.487 -0.070 0.000 1.006 227 N HN 0.034 nan 8.380 nan 0.000 0.491 228 S N 1.229 116.909 115.700 -0.035 0.000 2.775 228 S HA 0.348 4.815 4.470 -0.005 0.000 0.277 228 S C -2.631 171.956 174.600 -0.021 0.000 1.156 228 S CA -1.199 56.990 58.200 -0.018 0.000 1.081 228 S CB 0.670 63.862 63.200 -0.014 0.000 1.054 228 S HN 0.023 nan 8.310 nan 0.000 0.482 229 P HA 0.308 nan 4.420 nan 0.000 0.274 229 P C -0.534 176.765 177.300 -0.002 0.000 1.237 229 P CA -0.459 62.639 63.100 -0.003 0.000 0.793 229 P CB 0.465 32.165 31.700 -0.001 0.000 0.977 230 E N 0.254 120.470 120.200 0.025 0.000 2.493 230 E HA 0.125 4.472 4.350 -0.005 0.000 0.255 230 E C -0.644 175.979 176.600 0.038 0.000 0.999 230 E CA 0.636 57.065 56.400 0.050 0.000 0.934 230 E CB -0.100 29.683 29.700 0.138 0.000 0.940 230 E HN 0.288 nan 8.360 nan 0.000 0.473 231 T N 3.457 118.005 114.554 -0.010 0.000 2.848 231 T HA 0.502 4.849 4.350 -0.005 0.000 0.285 231 T C -1.055 173.626 174.700 -0.032 0.000 0.995 231 T CA -0.721 61.367 62.100 -0.020 0.000 0.970 231 T CB 1.331 70.157 68.868 -0.070 0.000 0.976 231 T HN 0.180 nan 8.240 nan 0.000 0.441 232 V N 3.258 123.195 119.914 0.038 0.000 2.531 232 V HA 0.480 4.597 4.120 -0.005 0.000 0.301 232 V C -0.273 175.861 176.094 0.068 0.000 1.034 232 V CA -0.891 61.456 62.300 0.079 0.000 0.865 232 V CB 1.824 33.797 31.823 0.250 0.000 0.995 232 V HN 0.843 nan 8.190 nan 0.000 0.424 233 Q N 3.163 122.998 119.800 0.058 0.000 2.290 233 Q HA 0.665 5.002 4.340 -0.005 0.000 0.259 233 Q C -1.560 174.486 176.000 0.078 0.000 0.941 233 Q CA -0.451 55.400 55.803 0.079 0.000 0.912 233 Q CB 2.023 30.834 28.738 0.122 0.000 1.244 233 Q HN 0.621 nan 8.270 nan 0.000 0.441 234 V N 3.866 123.757 119.914 -0.040 0.000 2.384 234 V HA 0.312 4.429 4.120 -0.005 0.000 0.287 234 V C -0.500 175.504 176.094 -0.149 0.000 1.020 234 V CA -0.803 61.355 62.300 -0.237 0.000 0.850 234 V CB 1.443 33.016 31.823 -0.418 0.000 0.987 234 V HN 0.884 nan 8.190 nan 0.000 0.436 235 c N 4.031 122.542 118.600 -0.149 0.000 2.223 235 c HA 0.302 4.869 4.570 -0.005 0.000 0.324 235 c C 1.954 175.958 174.090 -0.142 0.000 1.196 235 c CA -0.034 56.237 56.329 -0.097 0.000 1.628 235 c CB 0.384 42.854 42.510 -0.068 0.000 2.229 235 c HN 1.039 nan 8.230 nan 0.000 0.486 236 T N -0.197 114.286 114.554 -0.117 0.000 3.051 236 T HA -0.070 4.277 4.350 -0.005 0.000 0.269 236 T C 0.977 175.626 174.700 -0.084 0.000 1.127 236 T CA 0.715 62.751 62.100 -0.106 0.000 1.107 236 T CB -0.040 68.784 68.868 -0.074 0.000 0.898 236 T HN 0.615 nan 8.240 nan 0.000 0.517 237 S N 0.951 116.605 115.700 -0.077 0.000 2.552 237 S HA -0.005 4.462 4.470 -0.005 0.000 0.289 237 S C 0.897 175.443 174.600 -0.090 0.000 1.304 237 S CA -0.421 57.736 58.200 -0.070 0.000 1.063 237 S CB 0.140 63.304 63.200 -0.060 0.000 0.848 237 S HN 0.327 nan 8.310 nan 0.000 0.499 238 D N 2.833 123.181 120.400 -0.087 0.000 2.363 238 D HA 0.145 4.782 4.640 -0.005 0.000 0.220 238 D C 0.207 176.438 176.300 -0.115 0.000 0.994 238 D CA 0.573 54.505 54.000 -0.112 0.000 0.890 238 D CB 0.113 40.855 40.800 -0.096 0.000 0.906 238 D HN 0.454 nan 8.370 nan 0.000 0.530 239 L N 0.579 121.752 121.223 -0.083 0.000 2.322 239 L HA 0.290 4.627 4.340 -0.005 0.000 0.269 239 L C 0.626 177.468 176.870 -0.048 0.000 1.012 239 L CA -0.917 53.890 54.840 -0.055 0.000 0.815 239 L CB 2.108 44.148 42.059 -0.033 0.000 1.295 239 L HN -0.235 nan 8.230 nan 0.000 0.438 240 E N 1.032 121.226 120.200 -0.010 0.000 2.502 240 E HA 0.058 4.405 4.350 -0.005 0.000 0.261 240 E C -0.647 175.945 176.600 -0.014 0.000 0.974 240 E CA 0.141 56.544 56.400 0.004 0.000 0.936 240 E CB 0.709 30.452 29.700 0.072 0.000 0.926 240 E HN 0.647 nan 8.360 nan 0.000 0.459 241 T N -0.129 114.405 114.554 -0.033 0.000 2.910 241 T HA 0.318 4.665 4.350 -0.005 0.000 0.287 241 T C 0.605 175.281 174.700 -0.040 0.000 1.050 241 T CA -0.307 61.773 62.100 -0.034 0.000 1.011 241 T CB 1.517 70.360 68.868 -0.041 0.000 1.195 241 T HN 0.307 nan 8.240 nan 0.000 0.540 242 S N -0.890 114.788 115.700 -0.036 0.000 2.577 242 S HA 0.154 4.621 4.470 -0.005 0.000 0.219 242 S C 0.369 174.934 174.600 -0.059 0.000 0.962 242 S CA -0.361 57.812 58.200 -0.045 0.000 0.921 242 S CB -0.205 62.978 63.200 -0.028 0.000 0.789 242 S HN 0.706 nan 8.310 nan 0.000 0.497 243 D N 0.671 121.039 120.400 -0.053 0.000 2.350 243 D HA 0.245 4.882 4.640 -0.005 0.000 0.213 243 D C 0.952 177.224 176.300 -0.046 0.000 1.031 243 D CA 0.093 54.074 54.000 -0.031 0.000 0.861 243 D CB 0.151 40.950 40.800 -0.002 0.000 0.926 243 D HN 0.381 nan 8.370 nan 0.000 0.520 244 c N 0.139 118.637 118.600 -0.170 0.000 2.381 244 c HA 0.108 4.675 4.570 -0.005 0.000 0.079 244 c C 2.669 176.110 174.090 -1.082 0.000 2.547 244 c CA 0.421 56.558 56.329 -0.321 0.000 1.903 244 c CB 0.210 42.638 42.510 -0.137 0.000 2.820 244 c HN 0.317 nan 8.230 nan 0.000 0.319 245 S N 1.985 116.770 115.700 -1.525 0.000 2.420 245 S HA -0.203 4.264 4.470 -0.005 0.000 0.237 245 S C 1.125 175.435 174.600 -0.484 0.000 1.023 245 S CA 2.167 59.543 58.200 -1.374 0.000 0.991 245 S CB -0.790 61.930 63.200 -0.800 0.000 0.792 245 S HN 0.652 nan 8.310 nan 0.000 0.488 246 N N 2.120 120.669 118.700 -0.251 0.000 2.453 246 N HA -0.034 4.703 4.740 -0.005 0.000 0.183 246 N C 1.791 177.178 175.510 -0.206 0.000 1.041 246 N CA 1.244 54.212 53.050 -0.137 0.000 0.900 246 N CB -0.599 37.863 38.487 -0.042 0.000 0.961 246 N HN 0.822 nan 8.380 nan 0.000 0.443 247 S N 0.429 115.981 115.700 -0.246 0.000 2.507 247 S HA -0.102 4.365 4.470 -0.005 0.000 0.235 247 S C 1.640 176.224 174.600 -0.026 0.000 0.988 247 S CA 0.554 58.692 58.200 -0.103 0.000 0.944 247 S CB -0.413 62.759 63.200 -0.046 0.000 0.762 247 S HN 0.379 nan 8.310 nan 0.000 0.526 248 I N -0.878 119.658 120.570 -0.058 0.000 3.883 248 I HA 0.392 4.559 4.170 -0.005 0.000 0.326 248 I C 0.276 176.425 176.117 0.054 0.000 1.283 248 I CA -0.856 60.490 61.300 0.077 0.000 1.161 248 I CB -0.681 37.420 38.000 0.169 0.000 1.012 248 I HN -0.047 nan 8.210 nan 0.000 0.421 249 V N 4.751 124.572 119.914 -0.155 0.000 2.740 249 V HA 0.144 4.261 4.120 -0.005 0.000 0.303 249 V C -0.946 174.989 176.094 -0.265 0.000 1.054 249 V CA -0.503 61.639 62.300 -0.263 0.000 1.106 249 V CB 0.304 31.910 31.823 -0.360 0.000 0.957 249 V HN 0.348 nan 8.190 nan 0.000 0.486 250 P HA 0.161 nan 4.420 nan 0.000 0.256 250 P C -0.240 176.702 177.300 -0.596 0.000 1.384 250 P CA -0.009 62.737 63.100 -0.589 0.000 0.879 250 P CB -0.086 31.257 31.700 -0.594 0.000 1.403 251 F N 1.753 121.668 119.950 -0.057 0.000 2.573 251 F HA 0.176 4.700 4.527 -0.005 0.000 0.349 251 F C 1.591 177.385 175.800 -0.011 0.000 1.213 251 F CA -0.338 57.648 58.000 -0.024 0.000 1.300 251 F CB -0.592 38.401 39.000 -0.011 0.000 1.661 251 F HN -0.135 nan 8.300 nan 0.000 0.616 252 T N -2.435 112.166 114.554 0.078 0.000 2.862 252 T HA 0.615 4.962 4.350 -0.005 0.000 0.276 252 T C -0.008 174.758 174.700 0.109 0.000 0.974 252 T CA -0.860 61.293 62.100 0.088 0.000 0.966 252 T CB 1.895 70.794 68.868 0.052 0.000 1.072 252 T HN 0.268 nan 8.240 nan 0.000 0.538 253 S N -0.607 115.168 115.700 0.124 0.000 2.538 253 S HA 0.476 4.943 4.470 -0.005 0.000 0.288 253 S C 0.604 175.285 174.600 0.134 0.000 1.108 253 S CA -0.843 57.428 58.200 0.119 0.000 0.971 253 S CB 1.499 64.771 63.200 0.119 0.000 1.041 253 S HN 0.562 nan 8.310 nan 0.000 0.483 254 V N 5.595 125.580 119.914 0.118 0.000 2.446 254 V HA -0.009 4.108 4.120 -0.005 0.000 0.244 254 V C 2.170 178.371 176.094 0.179 0.000 1.039 254 V CA 1.368 63.750 62.300 0.137 0.000 1.045 254 V CB -0.681 31.207 31.823 0.108 0.000 0.681 254 V HN 0.856 nan 8.190 nan 0.000 0.459 255 L N -0.056 121.249 121.223 0.137 0.000 2.191 255 L HA -0.167 4.170 4.340 -0.005 0.000 0.212 255 L C 2.125 179.075 176.870 0.133 0.000 1.103 255 L CA 1.228 56.143 54.840 0.125 0.000 0.769 255 L CB -0.775 41.332 42.059 0.080 0.000 0.908 255 L HN 0.316 nan 8.230 nan 0.000 0.438 256 D N -0.989 119.491 120.400 0.133 0.000 2.309 256 D HA -0.195 4.442 4.640 -0.005 0.000 0.212 256 D C 1.949 178.360 176.300 0.185 0.000 0.968 256 D CA 0.990 55.047 54.000 0.095 0.000 0.882 256 D CB -0.064 40.788 40.800 0.086 0.000 0.918 256 D HN 0.374 nan 8.370 nan 0.000 0.503 257 H N 0.208 119.402 119.070 0.207 0.000 2.428 257 H HA 0.075 4.628 4.556 -0.005 0.000 0.296 257 H C 1.680 177.282 175.328 0.456 0.000 1.062 257 H CA 0.931 57.208 56.048 0.382 0.000 1.350 257 H CB -0.106 29.842 29.762 0.310 0.000 1.403 257 H HN 0.080 nan 8.280 nan 0.000 0.533 258 L N -0.908 120.456 121.223 0.235 0.000 2.599 258 L HA 0.162 4.499 4.340 -0.005 0.000 0.230 258 L C 0.371 177.254 176.870 0.021 0.000 1.141 258 L CA 0.139 55.024 54.840 0.075 0.000 0.877 258 L CB 0.150 42.255 42.059 0.078 0.000 1.009 258 L HN 0.031 nan 8.230 nan 0.000 0.447 259 S N -0.839 114.904 115.700 0.072 0.000 2.614 259 S HA 0.572 5.039 4.470 -0.005 0.000 0.275 259 S C -1.563 173.056 174.600 0.032 0.000 1.161 259 S CA -0.338 57.879 58.200 0.028 0.000 0.969 259 S CB 0.924 64.112 63.200 -0.021 0.000 1.059 259 S HN 0.032 nan 8.310 nan 0.000 0.482 260 Y N 3.111 123.346 120.300 -0.108 0.000 2.361 260 Y HA 0.496 5.043 4.550 -0.005 0.000 0.337 260 Y C 0.010 175.880 175.900 -0.049 0.000 0.965 260 Y CA -1.268 56.740 58.100 -0.155 0.000 1.091 260 Y CB 0.918 39.344 38.460 -0.056 0.000 1.182 260 Y HN 0.770 nan 8.280 nan 0.000 0.450 261 F N 1.565 121.534 119.950 0.033 0.000 3.093 261 F HA -0.224 4.300 4.527 -0.005 0.000 0.287 261 F C 1.437 177.218 175.800 -0.033 0.000 0.882 261 F CA 1.273 59.277 58.000 0.005 0.000 1.063 261 F CB -1.552 37.464 39.000 0.026 0.000 1.097 261 F HN 0.855 nan 8.300 nan 0.000 0.604 262 G N -0.907 107.918 108.800 0.041 0.000 2.205 262 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.261 262 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.261 262 G C 0.158 175.050 174.900 -0.014 0.000 0.980 262 G CA 0.104 45.213 45.100 0.016 0.000 0.632 262 G HN 0.537 nan 8.290 nan 0.000 0.533 263 I N 1.431 121.999 120.570 -0.003 0.000 2.359 263 I HA 0.284 4.451 4.170 -0.005 0.000 0.294 263 I C 0.545 176.630 176.117 -0.052 0.000 0.987 263 I CA -0.982 60.269 61.300 -0.083 0.000 1.225 263 I CB 1.473 39.404 38.000 -0.116 0.000 1.366 263 I HN 0.189 nan 8.210 nan 0.000 0.466 264 N N 4.993 123.663 118.700 -0.051 0.000 2.468 264 N HA 0.042 4.779 4.740 -0.005 0.000 0.265 264 N C -0.735 174.690 175.510 -0.142 0.000 1.199 264 N CA 0.054 53.069 53.050 -0.057 0.000 0.928 264 N CB 0.827 39.305 38.487 -0.016 0.000 1.059 264 N HN 0.733 nan 8.380 nan 0.000 0.467 265 T N 0.975 115.367 114.554 -0.270 0.000 2.912 265 T HA 0.597 4.944 4.350 -0.005 0.000 0.326 265 T C 0.856 175.116 174.700 -0.733 0.000 1.080 265 T CA -0.090 61.663 62.100 -0.578 0.000 1.000 265 T CB 1.027 69.373 68.868 -0.870 0.000 1.008 265 T HN 0.639 nan 8.240 nan 0.000 0.473 266 G N 2.432 110.578 108.800 -1.090 0.000 2.480 266 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.193 266 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.193 266 G C 0.234 174.752 174.900 -0.637 0.000 1.004 266 G CA -0.065 44.277 45.100 -1.263 0.000 0.696 266 G HN 0.714 nan 8.290 nan 0.000 0.478 267 L N 0.521 121.556 121.223 -0.313 0.000 3.135 267 L HA 0.462 4.799 4.340 -0.005 0.000 0.279 267 L C 1.639 178.497 176.870 -0.021 0.000 1.200 267 L CA 0.320 55.098 54.840 -0.103 0.000 1.016 267 L CB 0.843 42.873 42.059 -0.048 0.000 1.391 267 L HN 0.845 nan 8.230 nan 0.000 0.588 268 c N 1.932 120.523 118.600 -0.014 0.000 4.167 268 c HA -0.194 4.373 4.570 -0.005 0.000 0.302 268 c C 1.171 175.284 174.090 0.038 0.000 1.384 268 c CA 0.675 57.040 56.329 0.060 0.000 2.041 268 c CB -2.579 39.984 42.510 0.087 0.000 1.303 268 c HN 0.702 nan 8.230 nan 0.000 0.718 269 T N 0.000 114.576 114.554 0.037 0.000 3.816 269 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 269 T CA 0.000 62.123 62.100 0.039 0.000 1.349 269 T CB 0.000 68.881 68.868 0.022 0.000 0.612 269 T HN 0.000 nan 8.240 nan 0.000 0.658