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 1dof_1_B DATA FIRST_RESID 2 DATA SEQUENCE HVSPFDWRYG SEEIRRLFTN EAIINAYLEV ERALVCALEE LGVAERGCCE DATA SEQUENCE KVNKASVSAD EVXXXXXXXX HDILSLVLLL EQKSGCRYVH YGATSNDIID DATA SEQUENCE TAWALLIRRA LAAVKEKARA VGDQLASMAR KYKTLEMVGR THGQWAEPIT DATA SEQUENCE LGFKFANYYY ELYIAcRQLA LAEEFIRAKI GGAVGTMASW GELGLEVRRR DATA SEQUENCE VAERLGLPHH VITTQVAPRE SFAVLASALA LMAAVFERLA VEIRELSRPE DATA SEQUENCE IGEVVEGGXX XXXXXXXANP TASERIVSLA RYVRALTHVA FENVALWHER DATA SEQUENCE DLTNSANERV WIPEALLALD EILTSALRVL KNVYIDEERI TENLQKALPY DATA SEQUENCE ILTEFHMNRM IKEGASRAEA YKKAKEVKAL TFEYQKWPVE RLIEDALSLK DATA SEQUENCE Lc 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.360 175.328 0.054 0.000 0.993 2 H CA 0.000 56.063 56.048 0.025 0.000 1.023 2 H CB 0.000 29.768 29.762 0.010 0.000 1.292 3 V N 1.170 121.136 119.914 0.087 0.000 3.151 3 V HA 0.171 4.290 4.120 -0.002 0.000 0.241 3 V C 1.617 177.776 176.094 0.109 0.000 1.173 3 V CA 1.379 63.731 62.300 0.087 0.000 1.154 3 V CB 1.081 32.944 31.823 0.068 0.000 0.898 3 V HN 0.834 nan 8.190 nan 0.000 0.473 4 S N 1.529 117.306 115.700 0.127 0.000 2.513 4 S HA 0.247 4.716 4.470 -0.002 0.000 0.276 4 S C -1.194 173.425 174.600 0.032 0.000 1.254 4 S CA -1.237 57.019 58.200 0.092 0.000 1.053 4 S CB 1.347 64.649 63.200 0.170 0.000 0.958 4 S HN 0.211 nan 8.310 nan 0.000 0.491 5 P HA -0.032 nan 4.420 nan 0.000 0.226 5 P C 0.777 177.654 177.300 -0.706 0.000 1.153 5 P CA 1.027 63.718 63.100 -0.682 0.000 0.777 5 P CB -0.105 31.062 31.700 -0.889 0.000 0.794 6 F N 0.381 120.240 119.950 -0.152 0.000 2.699 6 F HA -0.035 4.490 4.527 -0.002 0.000 0.298 6 F C 1.646 177.440 175.800 -0.010 0.000 1.154 6 F CA 0.511 58.472 58.000 -0.065 0.000 1.457 6 F CB -0.623 38.383 39.000 0.010 0.000 1.106 6 F HN -0.121 nan 8.300 nan 0.000 0.585 7 D N -0.975 119.536 120.400 0.185 0.000 2.347 7 D HA -0.100 4.538 4.640 -0.002 0.000 0.215 7 D C 1.560 178.061 176.300 0.336 0.000 0.976 7 D CA 0.967 55.127 54.000 0.265 0.000 0.884 7 D CB -0.035 40.959 40.800 0.323 0.000 0.915 7 D HN 0.557 nan 8.370 nan 0.000 0.526 8 W N -1.521 119.763 121.300 -0.027 0.000 3.797 8 W HA 0.182 4.840 4.660 -0.003 0.000 0.155 8 W C 1.637 178.095 176.519 -0.101 0.000 0.873 8 W CA -0.351 56.965 57.345 -0.049 0.000 1.458 8 W CB -0.178 29.244 29.460 -0.064 0.000 0.547 8 W HN -0.195 nan 8.180 nan 0.000 0.942 9 R N 0.578 120.286 120.500 -1.319 0.000 2.062 9 R HA 0.064 4.402 4.340 -0.002 0.000 0.226 9 R C -0.047 175.789 176.300 -0.772 0.000 1.125 9 R CA 1.262 56.536 56.100 -1.375 0.000 0.966 9 R CB -0.328 28.586 30.300 -2.311 0.000 0.861 9 R HN 0.105 nan 8.270 nan 0.000 0.433 10 Y N -0.254 119.811 120.300 -0.392 0.000 2.331 10 Y HA 0.484 5.033 4.550 -0.003 0.000 0.338 10 Y C 0.279 176.208 175.900 0.048 0.000 0.992 10 Y CA -0.452 57.547 58.100 -0.169 0.000 1.121 10 Y CB 2.303 40.626 38.460 -0.229 0.000 1.184 10 Y HN 0.380 nan 8.280 nan 0.000 0.469 11 G N 1.389 110.317 108.800 0.214 0.000 2.770 11 G HA2 0.001 3.960 3.960 -0.002 0.000 0.686 11 G HA3 0.001 3.960 3.960 -0.002 0.000 0.686 11 G C -0.692 174.275 174.900 0.111 0.000 1.180 11 G CA -0.703 44.500 45.100 0.172 0.000 0.767 11 G HN 0.868 nan 8.290 nan 0.000 0.646 12 S N 0.046 115.801 115.700 0.091 0.000 2.632 12 S HA 0.735 5.204 4.470 -0.002 0.000 0.267 12 S C 1.601 176.250 174.600 0.081 0.000 1.276 12 S CA 1.077 59.320 58.200 0.071 0.000 0.998 12 S CB 1.616 64.847 63.200 0.052 0.000 0.953 12 S HN 2.248 nan 8.310 nan 0.000 0.547 13 E N 0.285 120.525 120.200 0.067 0.000 2.150 13 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 13 E C 1.792 178.426 176.600 0.057 0.000 0.985 13 E CA 1.532 57.971 56.400 0.065 0.000 0.814 13 E CB -1.099 28.632 29.700 0.052 0.000 0.752 13 E HN 0.912 nan 8.360 nan 0.000 0.466 14 E N -0.496 119.733 120.200 0.049 0.000 2.118 14 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 14 E C 2.036 178.668 176.600 0.054 0.000 0.992 14 E CA 1.430 57.854 56.400 0.040 0.000 0.804 14 E CB -0.087 29.634 29.700 0.035 0.000 0.741 14 E HN 0.574 nan 8.360 nan 0.000 0.458 15 I N -0.054 120.572 120.570 0.092 0.000 2.494 15 I HA -0.100 4.069 4.170 -0.002 0.000 0.250 15 I C 2.625 178.862 176.117 0.199 0.000 1.112 15 I CA 0.498 61.891 61.300 0.154 0.000 1.438 15 I CB -0.828 37.282 38.000 0.184 0.000 1.111 15 I HN 0.122 nan 8.210 nan 0.000 0.431 16 R N 2.074 122.677 120.500 0.171 0.000 2.117 16 R HA -0.207 4.132 4.340 -0.002 0.000 0.243 16 R C 2.411 178.787 176.300 0.126 0.000 1.143 16 R CA 1.908 58.118 56.100 0.184 0.000 0.968 16 R CB -0.166 30.221 30.300 0.146 0.000 0.863 16 R HN 0.408 nan 8.270 nan 0.000 0.444 17 R N 0.113 120.647 120.500 0.055 0.000 2.280 17 R HA -0.026 4.313 4.340 -0.002 0.000 0.207 17 R C 1.612 177.856 176.300 -0.093 0.000 1.043 17 R CA 0.911 57.008 56.100 -0.005 0.000 1.006 17 R CB -0.255 30.040 30.300 -0.008 0.000 0.885 17 R HN 0.279 nan 8.270 nan 0.000 0.467 18 L N -0.495 120.626 121.223 -0.170 0.000 2.492 18 L HA 0.164 4.502 4.340 -0.002 0.000 0.223 18 L C 0.679 177.081 176.870 -0.781 0.000 1.132 18 L CA 0.678 55.222 54.840 -0.494 0.000 0.850 18 L CB 0.079 41.723 42.059 -0.691 0.000 0.966 18 L HN 0.155 nan 8.230 nan 0.000 0.454 19 F N -1.147 118.804 119.950 0.002 0.000 2.775 19 F HA 0.119 4.645 4.527 -0.003 0.000 0.313 19 F C 1.396 177.190 175.800 -0.011 0.000 1.121 19 F CA -0.679 57.322 58.000 0.001 0.000 1.206 19 F CB 0.251 39.278 39.000 0.045 0.000 1.052 19 F HN -0.106 nan 8.300 nan 0.000 0.524 20 T N -3.174 111.420 114.554 0.068 0.000 2.726 20 T HA 0.191 4.540 4.350 -0.002 0.000 0.294 20 T C 1.322 176.017 174.700 -0.008 0.000 1.013 20 T CA 0.251 62.381 62.100 0.049 0.000 0.996 20 T CB 0.558 69.438 68.868 0.019 0.000 1.016 20 T HN 0.263 nan 8.240 nan 0.000 0.529 21 N N 0.314 119.007 118.700 -0.012 0.000 2.120 21 N HA -0.060 4.679 4.740 -0.002 0.000 0.188 21 N C 2.369 177.820 175.510 -0.097 0.000 1.024 21 N CA 2.170 55.188 53.050 -0.053 0.000 0.852 21 N CB -1.737 36.736 38.487 -0.023 0.000 1.003 21 N HN 0.973 nan 8.380 nan 0.000 0.424 22 E N 0.302 120.460 120.200 -0.070 0.000 2.070 22 E HA 0.077 4.426 4.350 -0.002 0.000 0.197 22 E C 2.550 179.074 176.600 -0.128 0.000 1.004 22 E CA 2.028 58.379 56.400 -0.082 0.000 0.805 22 E CB -1.234 28.435 29.700 -0.052 0.000 0.744 22 E HN 1.038 nan 8.360 nan 0.000 0.451 23 A N 0.263 123.001 122.820 -0.137 0.000 1.902 23 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 23 A C 2.533 179.949 177.584 -0.280 0.000 1.181 23 A CA 1.555 53.481 52.037 -0.186 0.000 0.623 23 A CB -0.363 18.523 19.000 -0.191 0.000 0.818 23 A HN 0.522 nan 8.150 nan 0.000 0.443 24 I N -0.774 119.593 120.570 -0.339 0.000 2.202 24 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 24 I C 2.188 177.812 176.117 -0.822 0.000 1.091 24 I CA 0.977 61.929 61.300 -0.579 0.000 1.368 24 I CB -0.341 37.345 38.000 -0.524 0.000 1.058 24 I HN 0.210 nan 8.210 nan 0.000 0.410 25 I N 1.215 121.451 120.570 -0.558 0.000 2.151 25 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 25 I C 2.214 178.193 176.117 -0.229 0.000 1.080 25 I CA 1.601 62.678 61.300 -0.370 0.000 1.339 25 I CB -1.008 36.911 38.000 -0.135 0.000 1.039 25 I HN 0.262 nan 8.210 nan 0.000 0.409 26 N N 0.567 119.154 118.700 -0.189 0.000 2.166 26 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 26 N C 1.902 177.350 175.510 -0.103 0.000 1.019 26 N CA 1.610 54.593 53.050 -0.112 0.000 0.856 26 N CB -0.479 37.948 38.487 -0.100 0.000 0.993 26 N HN 0.431 nan 8.380 nan 0.000 0.426 27 A N 0.448 123.160 122.820 -0.180 0.000 1.930 27 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 27 A C 1.976 179.568 177.584 0.014 0.000 1.175 27 A CA 0.905 52.873 52.037 -0.115 0.000 0.627 27 A CB -0.996 17.896 19.000 -0.181 0.000 0.815 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 Y N -0.161 120.091 120.300 -0.081 0.000 2.165 28 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 28 Y C 2.271 178.162 175.900 -0.014 0.000 1.155 28 Y CA 0.863 58.932 58.100 -0.050 0.000 1.164 28 Y CB -0.351 38.074 38.460 -0.057 0.000 0.978 28 Y HN 0.195 nan 8.280 nan 0.000 0.513 29 L N 0.038 121.345 121.223 0.140 0.000 2.141 29 L HA -0.207 4.131 4.340 -0.002 0.000 0.209 29 L C 2.175 179.083 176.870 0.064 0.000 1.094 29 L CA 1.191 56.083 54.840 0.087 0.000 0.763 29 L CB -0.449 41.638 42.059 0.047 0.000 0.908 29 L HN 0.297 nan 8.230 nan 0.000 0.437 30 E N -0.369 119.858 120.200 0.044 0.000 2.085 30 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 30 E C 2.219 178.847 176.600 0.047 0.000 0.994 30 E CA 1.549 57.968 56.400 0.032 0.000 0.801 30 E CB -0.097 29.611 29.700 0.013 0.000 0.743 30 E HN 0.309 nan 8.360 nan 0.000 0.453 31 V N 1.556 121.513 119.914 0.073 0.000 2.307 31 V HA -0.203 3.915 4.120 -0.002 0.000 0.245 31 V C 2.210 178.355 176.094 0.085 0.000 1.045 31 V CA 1.573 63.920 62.300 0.078 0.000 1.024 31 V CB -0.463 31.421 31.823 0.101 0.000 0.651 31 V HN 0.166 nan 8.190 nan 0.000 0.449 32 E N 0.481 120.745 120.200 0.108 0.000 2.058 32 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 32 E C 2.418 179.075 176.600 0.095 0.000 0.997 32 E CA 1.352 57.827 56.400 0.125 0.000 0.801 32 E CB -0.299 29.480 29.700 0.133 0.000 0.746 32 E HN 0.558 nan 8.360 nan 0.000 0.450 33 R N 0.351 120.893 120.500 0.070 0.000 2.081 33 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 33 R C 2.382 178.701 176.300 0.033 0.000 1.131 33 R CA 1.212 57.341 56.100 0.049 0.000 0.960 33 R CB -0.350 29.970 30.300 0.034 0.000 0.856 33 R HN 0.107 nan 8.270 nan 0.000 0.436 34 A N 1.366 124.202 122.820 0.026 0.000 1.933 34 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 34 A C 2.127 179.706 177.584 -0.008 0.000 1.175 34 A CA 0.934 52.974 52.037 0.004 0.000 0.628 34 A CB -0.498 18.504 19.000 0.002 0.000 0.814 34 A HN 0.268 nan 8.150 nan 0.000 0.444 35 L N -0.217 121.015 121.223 0.014 0.000 1.994 35 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 35 L C 2.486 179.373 176.870 0.029 0.000 1.071 35 L CA 1.749 56.595 54.840 0.010 0.000 0.745 35 L CB -0.372 41.733 42.059 0.077 0.000 0.892 35 L HN 0.270 nan 8.230 nan 0.000 0.431 36 V N -0.402 119.551 119.914 0.064 0.000 2.392 36 V HA -0.356 3.762 4.120 -0.002 0.000 0.249 36 V C 2.632 178.728 176.094 0.003 0.000 1.059 36 V CA 1.948 64.286 62.300 0.064 0.000 1.051 36 V CB -0.663 31.212 31.823 0.086 0.000 0.658 36 V HN 0.618 nan 8.190 nan 0.000 0.455 37 C N 0.115 119.411 119.300 -0.008 0.000 2.446 37 C HA 0.009 4.467 4.460 -0.002 0.000 0.277 37 C C 3.072 178.030 174.990 -0.054 0.000 1.275 37 C CA 0.510 59.510 59.018 -0.030 0.000 1.727 37 C CB -1.366 26.361 27.740 -0.022 0.000 2.010 37 C HN 0.617 nan 8.230 nan 0.000 0.486 38 A N 0.335 123.118 122.820 -0.063 0.000 1.930 38 A HA -0.070 4.248 4.320 -0.002 0.000 0.217 38 A C 1.985 179.506 177.584 -0.106 0.000 1.175 38 A CA 1.365 53.347 52.037 -0.092 0.000 0.627 38 A CB -0.529 18.396 19.000 -0.124 0.000 0.815 38 A HN 0.429 nan 8.150 nan 0.000 0.443 39 L N -0.005 121.158 121.223 -0.099 0.000 2.046 39 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 39 L C 2.375 179.151 176.870 -0.155 0.000 1.077 39 L CA 2.278 57.052 54.840 -0.111 0.000 0.747 39 L CB -1.054 40.974 42.059 -0.053 0.000 0.896 39 L HN 0.662 nan 8.230 nan 0.000 0.432 40 E N -0.286 119.828 120.200 -0.142 0.000 2.051 40 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 40 E C 1.906 178.437 176.600 -0.115 0.000 0.991 40 E CA 1.373 57.682 56.400 -0.150 0.000 0.799 40 E CB 0.028 29.659 29.700 -0.114 0.000 0.748 40 E HN 0.561 nan 8.360 nan 0.000 0.449 41 E N 0.220 120.366 120.200 -0.090 0.000 2.160 41 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 41 E C 2.000 178.554 176.600 -0.077 0.000 0.991 41 E CA 0.879 57.234 56.400 -0.075 0.000 0.810 41 E CB -0.047 29.615 29.700 -0.064 0.000 0.742 41 E HN 0.355 nan 8.360 nan 0.000 0.466 42 L N -0.504 120.665 121.223 -0.089 0.000 2.591 42 L HA 0.135 4.473 4.340 -0.002 0.000 0.228 42 L C 1.432 178.255 176.870 -0.079 0.000 1.133 42 L CA 0.370 55.163 54.840 -0.078 0.000 0.880 42 L CB 0.088 42.099 42.059 -0.080 0.000 1.033 42 L HN 0.331 nan 8.230 nan 0.000 0.450 43 G N -0.807 107.930 108.800 -0.105 0.000 2.176 43 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.253 43 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.253 43 G C 0.722 175.524 174.900 -0.163 0.000 0.979 43 G CA 0.403 45.434 45.100 -0.115 0.000 0.641 43 G HN 0.114 nan 8.290 nan 0.000 0.530 44 V N 0.751 120.547 119.914 -0.195 0.000 2.302 44 V HA 0.412 4.530 4.120 -0.002 0.000 0.243 44 V C 2.165 177.879 176.094 -0.635 0.000 1.036 44 V CA 2.082 64.216 62.300 -0.277 0.000 1.020 44 V CB -0.663 31.055 31.823 -0.175 0.000 0.657 44 V HN 1.159 nan 8.190 nan 0.000 0.453 45 A N 0.067 122.473 122.820 -0.691 0.000 2.322 45 A HA 0.318 4.637 4.320 -0.002 0.000 0.269 45 A C 0.248 177.401 177.584 -0.719 0.000 1.094 45 A CA -0.275 51.058 52.037 -1.174 0.000 0.807 45 A CB 0.107 18.746 19.000 -0.602 0.000 1.047 45 A HN 0.477 nan 8.150 nan 0.000 0.487 46 E N 0.408 120.222 120.200 -0.644 0.000 2.417 46 E HA 0.356 4.705 4.350 -0.002 0.000 0.261 46 E C 0.938 177.457 176.600 -0.135 0.000 1.000 46 E CA -0.018 56.250 56.400 -0.220 0.000 0.919 46 E CB 0.266 29.959 29.700 -0.011 0.000 0.955 46 E HN 0.777 nan 8.360 nan 0.000 0.455 47 R N 2.906 123.346 120.500 -0.101 0.000 2.523 47 R HA 0.154 4.493 4.340 -0.002 0.000 0.281 47 R C 1.226 177.502 176.300 -0.040 0.000 0.969 47 R CA 0.775 56.834 56.100 -0.068 0.000 1.093 47 R CB -0.849 29.419 30.300 -0.053 0.000 0.917 47 R HN 1.043 nan 8.270 nan 0.000 0.408 48 G N -0.268 108.511 108.800 -0.033 0.000 2.213 48 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.236 48 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.236 48 G C 1.578 176.475 174.900 -0.005 0.000 0.991 48 G CA 0.611 45.702 45.100 -0.015 0.000 0.629 48 G HN 0.973 nan 8.290 nan 0.000 0.517 49 C N -0.107 119.186 119.300 -0.013 0.000 2.432 49 C HA 0.006 4.465 4.460 -0.002 0.000 0.277 49 C C 3.070 178.068 174.990 0.013 0.000 1.249 49 C CA 1.791 60.817 59.018 0.013 0.000 1.725 49 C CB -1.368 26.374 27.740 0.003 0.000 2.028 49 C HN 0.884 nan 8.230 nan 0.000 0.477 50 C N 1.447 120.743 119.300 -0.008 0.000 2.388 50 C HA -0.179 4.279 4.460 -0.002 0.000 0.277 50 C C 3.081 178.073 174.990 0.003 0.000 1.210 50 C CA 2.745 61.760 59.018 -0.004 0.000 1.743 50 C CB -1.426 26.303 27.740 -0.019 0.000 2.047 50 C HN 0.691 nan 8.230 nan 0.000 0.458 51 E N 0.352 120.552 120.200 -0.001 0.000 2.110 51 E HA -0.136 4.212 4.350 -0.002 0.000 0.193 51 E C 2.151 178.756 176.600 0.009 0.000 0.988 51 E CA 2.600 59.001 56.400 0.002 0.000 0.804 51 E CB -0.974 28.725 29.700 -0.001 0.000 0.745 51 E HN 0.912 nan 8.360 nan 0.000 0.458 52 K N 0.631 121.039 120.400 0.014 0.000 2.057 52 K HA 0.058 4.376 4.320 -0.002 0.000 0.206 52 K C 2.709 179.324 176.600 0.025 0.000 1.050 52 K CA 1.920 58.219 56.287 0.020 0.000 0.935 52 K CB -1.417 31.099 32.500 0.027 0.000 0.715 52 K HN 0.942 nan 8.250 nan 0.000 0.439 53 V N -0.692 119.240 119.914 0.031 0.000 2.453 53 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 53 V C 1.893 178.003 176.094 0.026 0.000 1.048 53 V CA 1.730 64.051 62.300 0.036 0.000 1.049 53 V CB -0.664 31.189 31.823 0.050 0.000 0.672 53 V HN 0.469 nan 8.190 nan 0.000 0.457 54 N N 1.758 120.469 118.700 0.019 0.000 2.120 54 N HA -0.136 4.603 4.740 -0.002 0.000 0.188 54 N C 2.040 177.556 175.510 0.010 0.000 1.024 54 N CA 2.688 55.745 53.050 0.012 0.000 0.852 54 N CB -0.513 37.978 38.487 0.006 0.000 1.003 54 N HN 0.733 nan 8.380 nan 0.000 0.424 55 K N 1.044 121.450 120.400 0.010 0.000 2.155 55 K HA 0.283 4.601 4.320 -0.002 0.000 0.203 55 K C 1.082 177.687 176.600 0.009 0.000 1.052 55 K CA 1.032 57.323 56.287 0.007 0.000 0.948 55 K CB -0.881 31.624 32.500 0.007 0.000 0.728 55 K HN 0.396 nan 8.250 nan 0.000 0.448 56 A N 0.473 123.301 122.820 0.013 0.000 2.477 56 A HA 0.551 4.870 4.320 -0.002 0.000 0.246 56 A C 0.592 178.184 177.584 0.013 0.000 1.078 56 A CA 0.395 52.441 52.037 0.014 0.000 0.770 56 A CB -0.379 18.634 19.000 0.020 0.000 1.011 56 A HN 0.977 nan 8.150 nan 0.000 0.494 57 S N 1.395 117.101 115.700 0.009 0.000 2.454 57 S HA 0.665 5.133 4.470 -0.002 0.000 0.306 57 S C -0.216 174.388 174.600 0.007 0.000 1.100 57 S CA -0.625 57.579 58.200 0.006 0.000 1.087 57 S CB 0.811 64.013 63.200 0.002 0.000 1.019 57 S HN 0.926 nan 8.310 nan 0.000 0.480 58 V N 1.670 121.589 119.914 0.007 0.000 3.126 58 V HA 0.942 5.061 4.120 -0.002 0.000 0.314 58 V C 0.195 176.290 176.094 0.001 0.000 1.138 58 V CA -0.430 61.875 62.300 0.008 0.000 1.034 58 V CB 1.961 33.793 31.823 0.016 0.000 1.075 58 V HN 1.101 nan 8.190 nan 0.000 0.442 59 S N 0.398 116.098 115.700 -0.000 0.000 2.564 59 S HA 0.720 5.189 4.470 -0.002 0.000 0.274 59 S C 0.546 175.141 174.600 -0.008 0.000 1.124 59 S CA 0.077 58.273 58.200 -0.008 0.000 0.869 59 S CB 1.861 65.057 63.200 -0.007 0.000 1.105 59 S HN 1.340 nan 8.310 nan 0.000 0.472 60 A N 1.522 124.332 122.820 -0.018 0.000 1.972 60 A HA 0.089 4.408 4.320 -0.002 0.000 0.219 60 A C 1.907 179.487 177.584 -0.007 0.000 1.169 60 A CA 2.338 54.364 52.037 -0.018 0.000 0.635 60 A CB -1.963 17.016 19.000 -0.034 0.000 0.810 60 A HN 1.175 nan 8.150 nan 0.000 0.446 61 D N -0.026 120.370 120.400 -0.006 0.000 2.078 61 D HA -0.180 4.459 4.640 -0.002 0.000 0.193 61 D C 1.877 178.178 176.300 0.002 0.000 0.990 61 D CA 1.430 55.430 54.000 -0.001 0.000 0.827 61 D CB -0.663 40.136 40.800 -0.003 0.000 0.975 61 D HN 0.729 nan 8.370 nan 0.000 0.451 62 E N -0.070 120.131 120.200 0.002 0.000 2.035 62 E HA -0.065 4.284 4.350 -0.002 0.000 0.204 62 E C 1.787 178.392 176.600 0.008 0.000 1.025 62 E CA 1.071 57.473 56.400 0.004 0.000 0.835 62 E CB -0.464 29.239 29.700 0.004 0.000 0.764 62 E HN 0.444 nan 8.360 nan 0.000 0.457 73 D N 1.802 122.213 120.400 0.017 0.000 2.084 73 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 73 D C 2.175 178.468 176.300 -0.013 0.000 0.985 73 D CA 0.686 54.700 54.000 0.023 0.000 0.826 73 D CB 0.729 41.557 40.800 0.047 0.000 0.978 73 D HN 0.435 nan 8.370 nan 0.000 0.456 74 I N 0.773 121.278 120.570 -0.108 0.000 2.179 74 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 74 I C 2.492 178.509 176.117 -0.167 0.000 1.088 74 I CA 0.581 61.757 61.300 -0.206 0.000 1.357 74 I CB -0.892 36.932 38.000 -0.293 0.000 1.051 74 I HN 0.043 nan 8.210 nan 0.000 0.409 75 L N 0.858 122.040 121.223 -0.067 0.000 2.012 75 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 75 L C 2.653 179.494 176.870 -0.048 0.000 1.073 75 L CA 1.868 56.673 54.840 -0.059 0.000 0.748 75 L CB -0.768 41.297 42.059 0.010 0.000 0.891 75 L HN 0.080 nan 8.230 nan 0.000 0.431 76 S N -0.247 115.449 115.700 -0.007 0.000 2.359 76 S HA -0.170 4.299 4.470 -0.002 0.000 0.224 76 S C 1.875 176.469 174.600 -0.011 0.000 1.035 76 S CA 1.483 59.682 58.200 -0.002 0.000 1.018 76 S CB -0.655 62.557 63.200 0.020 0.000 0.876 76 S HN 0.511 nan 8.310 nan 0.000 0.448 77 L N 1.966 123.181 121.223 -0.013 0.000 2.042 77 L HA -0.088 4.250 4.340 -0.002 0.000 0.210 77 L C 2.184 179.040 176.870 -0.023 0.000 1.076 77 L CA 1.774 56.614 54.840 0.000 0.000 0.749 77 L CB -0.956 41.120 42.059 0.028 0.000 0.893 77 L HN 0.207 nan 8.230 nan 0.000 0.432 78 V N 0.247 120.112 119.914 -0.082 0.000 2.343 78 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 78 V C 2.781 178.857 176.094 -0.029 0.000 1.051 78 V CA 1.375 63.627 62.300 -0.080 0.000 1.036 78 V CB -0.326 31.369 31.823 -0.213 0.000 0.654 78 V HN 0.386 nan 8.190 nan 0.000 0.451 79 L N -0.821 120.383 121.223 -0.032 0.000 1.989 79 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 79 L C 2.468 179.337 176.870 -0.002 0.000 1.071 79 L CA 1.881 56.712 54.840 -0.015 0.000 0.749 79 L CB -0.633 41.416 42.059 -0.017 0.000 0.890 79 L HN 0.324 nan 8.230 nan 0.000 0.431 80 L N -0.747 120.476 121.223 -0.000 0.000 2.012 80 L HA -0.278 4.060 4.340 -0.002 0.000 0.210 80 L C 2.585 179.463 176.870 0.014 0.000 1.073 80 L CA 0.937 55.781 54.840 0.007 0.000 0.748 80 L CB -0.519 41.546 42.059 0.009 0.000 0.891 80 L HN 0.242 nan 8.230 nan 0.000 0.431 81 L N 0.062 121.296 121.223 0.019 0.000 2.042 81 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 81 L C 2.463 179.354 176.870 0.035 0.000 1.076 81 L CA 1.846 56.705 54.840 0.031 0.000 0.749 81 L CB -0.603 41.482 42.059 0.042 0.000 0.893 81 L HN 0.312 nan 8.230 nan 0.000 0.432 82 E N -1.096 119.123 120.200 0.032 0.000 2.051 82 E HA -0.279 4.070 4.350 -0.002 0.000 0.192 82 E C 2.107 178.722 176.600 0.026 0.000 0.991 82 E CA 1.475 57.896 56.400 0.034 0.000 0.799 82 E CB -0.151 29.565 29.700 0.027 0.000 0.748 82 E HN 0.668 nan 8.360 nan 0.000 0.449 83 Q N 0.199 120.009 119.800 0.017 0.000 2.061 83 Q HA -0.189 4.149 4.340 -0.002 0.000 0.204 83 Q C 2.188 178.197 176.000 0.015 0.000 0.984 83 Q CA 1.827 57.638 55.803 0.013 0.000 0.846 83 Q CB -0.036 28.706 28.738 0.008 0.000 0.902 83 Q HN 0.190 nan 8.270 nan 0.000 0.421 84 K N 0.063 120.472 120.400 0.016 0.000 2.155 84 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 84 K C 2.247 178.859 176.600 0.019 0.000 1.052 84 K CA 1.428 57.725 56.287 0.016 0.000 0.948 84 K CB 0.075 32.584 32.500 0.015 0.000 0.728 84 K HN 0.163 nan 8.250 nan 0.000 0.448 85 S N -0.743 114.972 115.700 0.026 0.000 2.492 85 S HA 0.113 4.581 4.470 -0.002 0.000 0.218 85 S C 1.515 176.134 174.600 0.032 0.000 1.016 85 S CA 0.348 58.566 58.200 0.030 0.000 0.916 85 S CB 0.381 63.604 63.200 0.039 0.000 0.791 85 S HN 0.366 nan 8.310 nan 0.000 0.513 86 G N 0.934 109.753 108.800 0.032 0.000 2.179 86 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 86 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 86 G C 0.195 175.125 174.900 0.050 0.000 1.010 86 G CA 0.220 45.340 45.100 0.034 0.000 0.736 86 G HN 1.078 nan 8.290 nan 0.000 0.513 87 C N 0.633 119.972 119.300 0.064 0.000 2.295 87 C HA 0.757 5.216 4.460 -0.002 0.000 0.331 87 C C 1.796 176.847 174.990 0.102 0.000 1.280 87 C CA -0.166 58.914 59.018 0.103 0.000 1.746 87 C CB 0.464 28.270 27.740 0.111 0.000 2.328 87 C HN 0.652 nan 8.230 nan 0.000 0.521 88 R N 2.682 123.245 120.500 0.105 0.000 2.334 88 R HA 0.125 4.464 4.340 -0.002 0.000 0.216 88 R C -0.163 176.063 176.300 -0.122 0.000 0.905 88 R CA 0.456 56.541 56.100 -0.025 0.000 1.064 88 R CB -0.248 29.991 30.300 -0.101 0.000 1.046 88 R HN 0.790 nan 8.270 nan 0.000 0.508 89 Y N 0.841 121.185 120.300 0.073 0.000 2.470 89 Y HA 0.215 4.764 4.550 -0.002 0.000 0.284 89 Y C 0.482 176.491 175.900 0.181 0.000 1.188 89 Y CA -0.524 57.642 58.100 0.110 0.000 1.269 89 Y CB 0.700 39.155 38.460 -0.007 0.000 1.094 89 Y HN -0.182 nan 8.280 nan 0.000 0.518 90 V N 1.736 121.791 119.914 0.236 0.000 2.540 90 V HA -0.167 3.951 4.120 -0.002 0.000 0.297 90 V C 1.241 177.522 176.094 0.312 0.000 1.024 90 V CA 0.912 63.347 62.300 0.226 0.000 1.105 90 V CB -0.137 31.777 31.823 0.151 0.000 0.938 90 V HN 0.675 nan 8.190 nan 0.000 0.482 91 H N 2.946 122.119 119.070 0.172 0.000 3.395 91 H HA -0.247 4.307 4.556 -0.003 0.000 0.222 91 H C 0.263 175.707 175.328 0.193 0.000 1.099 91 H CA 0.697 56.838 56.048 0.154 0.000 1.182 91 H CB -0.773 29.032 29.762 0.072 0.000 1.188 91 H HN 0.762 nan 8.280 nan 0.000 0.317 92 Y N 1.495 121.896 120.300 0.168 0.000 2.804 92 Y HA 0.164 4.713 4.550 -0.002 0.000 0.338 92 Y C 1.568 177.596 175.900 0.213 0.000 1.252 92 Y CA 2.144 60.350 58.100 0.177 0.000 1.576 92 Y CB -0.089 38.563 38.460 0.320 0.000 1.223 92 Y HN 0.425 nan 8.280 nan 0.000 0.536 93 G N 3.160 111.582 108.800 -0.630 0.000 2.179 93 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 93 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 93 G C 0.236 174.605 174.900 -0.885 0.000 0.977 93 G CA 0.095 44.636 45.100 -0.931 0.000 0.641 93 G HN 1.200 nan 8.290 nan 0.000 0.533 94 A N -0.850 121.684 122.820 -0.477 0.000 2.252 94 A HA 0.890 5.209 4.320 -0.002 0.000 0.305 94 A C 0.422 177.756 177.584 -0.417 0.000 1.097 94 A CA 0.895 52.678 52.037 -0.424 0.000 0.849 94 A CB 1.276 19.967 19.000 -0.515 0.000 1.142 94 A HN 1.195 nan 8.150 nan 0.000 0.499 95 T N -1.204 113.239 114.554 -0.186 0.000 2.924 95 T HA 0.416 4.765 4.350 -0.002 0.000 0.291 95 T C 1.306 176.063 174.700 0.096 0.000 1.045 95 T CA 0.165 62.251 62.100 -0.022 0.000 1.015 95 T CB 1.296 70.142 68.868 -0.036 0.000 1.103 95 T HN 0.548 nan 8.240 nan 0.000 0.496 96 S N 2.393 118.165 115.700 0.120 0.000 2.365 96 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 96 S C 1.784 176.393 174.600 0.015 0.000 1.039 96 S CA 1.958 60.194 58.200 0.060 0.000 1.033 96 S CB -0.496 62.684 63.200 -0.032 0.000 0.887 96 S HN 0.778 nan 8.310 nan 0.000 0.447 97 N N 1.100 119.820 118.700 0.033 0.000 2.453 97 N HA -0.037 4.702 4.740 -0.002 0.000 0.183 97 N C 1.060 176.628 175.510 0.096 0.000 1.041 97 N CA 0.698 53.785 53.050 0.061 0.000 0.900 97 N CB -0.133 38.403 38.487 0.082 0.000 0.961 97 N HN 0.307 nan 8.380 nan 0.000 0.443 98 D N 0.297 120.754 120.400 0.095 0.000 2.117 98 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 98 D C 1.705 178.070 176.300 0.108 0.000 0.987 98 D CA 0.862 54.937 54.000 0.125 0.000 0.829 98 D CB 0.024 40.910 40.800 0.145 0.000 0.961 98 D HN 0.240 nan 8.370 nan 0.000 0.460 99 I N 0.717 121.326 120.570 0.064 0.000 2.277 99 I HA -0.107 4.061 4.170 -0.002 0.000 0.243 99 I C 2.623 178.726 176.117 -0.024 0.000 1.094 99 I CA 0.534 61.840 61.300 0.010 0.000 1.393 99 I CB -1.041 36.908 38.000 -0.085 0.000 1.078 99 I HN -0.013 nan 8.210 nan 0.000 0.417 100 I N 1.119 121.627 120.570 -0.103 0.000 2.179 100 I HA -0.295 3.873 4.170 -0.002 0.000 0.242 100 I C 2.091 178.255 176.117 0.078 0.000 1.088 100 I CA 1.520 62.776 61.300 -0.073 0.000 1.357 100 I CB -0.375 37.580 38.000 -0.075 0.000 1.051 100 I HN 0.174 nan 8.210 nan 0.000 0.409 101 D N -0.008 120.527 120.400 0.226 0.000 2.183 101 D HA -0.101 4.538 4.640 -0.002 0.000 0.203 101 D C 2.231 178.758 176.300 0.379 0.000 0.969 101 D CA 1.244 55.504 54.000 0.433 0.000 0.842 101 D CB -0.268 40.785 40.800 0.422 0.000 0.957 101 D HN 0.261 nan 8.370 nan 0.000 0.484 102 T N 0.584 115.284 114.554 0.242 0.000 2.812 102 T HA -0.043 4.305 4.350 -0.002 0.000 0.264 102 T C 2.042 176.847 174.700 0.176 0.000 1.042 102 T CA 1.230 63.448 62.100 0.196 0.000 1.140 102 T CB -0.173 68.780 68.868 0.142 0.000 0.870 102 T HN 0.162 nan 8.240 nan 0.000 0.445 103 A N 0.495 123.403 122.820 0.146 0.000 1.908 103 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 103 A C 2.083 179.725 177.584 0.096 0.000 1.181 103 A CA 1.303 53.389 52.037 0.082 0.000 0.627 103 A CB -1.167 17.899 19.000 0.110 0.000 0.818 103 A HN 0.697 nan 8.150 nan 0.000 0.445 104 W N -0.402 121.019 121.300 0.201 0.000 2.335 104 W HA -0.121 4.537 4.660 -0.003 0.000 0.311 104 W C 2.804 179.437 176.519 0.191 0.000 1.213 104 W CA 1.164 58.646 57.345 0.228 0.000 1.274 104 W CB -0.094 29.576 29.460 0.349 0.000 1.148 104 W HN 0.409 nan 8.180 nan 0.000 0.498 105 A N 0.075 123.138 122.820 0.405 0.000 1.902 105 A HA -0.176 4.142 4.320 -0.002 0.000 0.217 105 A C 1.906 179.580 177.584 0.150 0.000 1.181 105 A CA 1.415 53.586 52.037 0.222 0.000 0.623 105 A CB -1.029 18.058 19.000 0.145 0.000 0.818 105 A HN 0.286 nan 8.150 nan 0.000 0.443 106 L N -0.686 120.612 121.223 0.124 0.000 1.989 106 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 106 L C 2.650 179.547 176.870 0.044 0.000 1.071 106 L CA 1.480 56.355 54.840 0.058 0.000 0.749 106 L CB -0.588 41.485 42.059 0.024 0.000 0.890 106 L HN 0.390 nan 8.230 nan 0.000 0.431 107 L N -0.656 120.597 121.223 0.051 0.000 2.056 107 L HA -0.222 4.117 4.340 -0.002 0.000 0.207 107 L C 2.480 179.422 176.870 0.121 0.000 1.078 107 L CA 1.261 56.075 54.840 -0.043 0.000 0.749 107 L CB -0.399 41.554 42.059 -0.176 0.000 0.901 107 L HN 0.236 nan 8.230 nan 0.000 0.433 108 I N -0.416 120.334 120.570 0.299 0.000 2.226 108 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 108 I C 2.724 178.936 176.117 0.160 0.000 1.100 108 I CA 1.306 62.784 61.300 0.297 0.000 1.374 108 I CB -0.281 37.874 38.000 0.259 0.000 1.057 108 I HN 0.186 nan 8.210 nan 0.000 0.413 109 R N 0.374 120.936 120.500 0.103 0.000 2.115 109 R HA -0.073 4.265 4.340 -0.002 0.000 0.230 109 R C 2.425 178.751 176.300 0.044 0.000 1.111 109 R CA 0.912 57.044 56.100 0.054 0.000 0.976 109 R CB -0.217 30.097 30.300 0.024 0.000 0.870 109 R HN 0.349 nan 8.270 nan 0.000 0.445 110 R N 0.388 120.907 120.500 0.033 0.000 2.081 110 R HA -0.062 4.276 4.340 -0.002 0.000 0.235 110 R C 2.359 178.682 176.300 0.038 0.000 1.131 110 R CA 1.410 57.517 56.100 0.012 0.000 0.960 110 R CB -0.367 29.914 30.300 -0.031 0.000 0.856 110 R HN 0.185 nan 8.270 nan 0.000 0.436 111 A N 1.332 124.202 122.820 0.083 0.000 1.902 111 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 111 A C 2.183 179.831 177.584 0.107 0.000 1.181 111 A CA 1.201 53.324 52.037 0.144 0.000 0.623 111 A CB -0.576 18.615 19.000 0.319 0.000 0.818 111 A HN 0.177 nan 8.150 nan 0.000 0.443 112 L N -0.871 120.408 121.223 0.093 0.000 2.083 112 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 112 L C 3.109 180.006 176.870 0.045 0.000 1.083 112 L CA 0.949 55.828 54.840 0.065 0.000 0.752 112 L CB -0.675 41.416 42.059 0.052 0.000 0.899 112 L HN 0.462 nan 8.230 nan 0.000 0.433 113 A N 0.362 123.203 122.820 0.036 0.000 1.883 113 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 113 A C 2.541 180.142 177.584 0.029 0.000 1.186 113 A CA 1.987 54.039 52.037 0.025 0.000 0.624 113 A CB -0.713 18.297 19.000 0.016 0.000 0.822 113 A HN 0.411 nan 8.150 nan 0.000 0.444 114 A N -0.867 121.974 122.820 0.035 0.000 1.930 114 A HA 0.059 4.377 4.320 -0.002 0.000 0.217 114 A C 2.233 179.838 177.584 0.036 0.000 1.175 114 A CA 1.634 53.692 52.037 0.034 0.000 0.627 114 A CB -0.830 18.194 19.000 0.040 0.000 0.815 114 A HN 0.369 nan 8.150 nan 0.000 0.443 115 V N 0.266 120.207 119.914 0.045 0.000 2.295 115 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 115 V C 2.463 178.578 176.094 0.036 0.000 1.049 115 V CA 2.397 64.722 62.300 0.041 0.000 1.024 115 V CB -0.625 31.231 31.823 0.054 0.000 0.648 115 V HN 0.564 nan 8.190 nan 0.000 0.447 116 K N -0.231 120.190 120.400 0.036 0.000 2.057 116 K HA -0.255 4.063 4.320 -0.002 0.000 0.207 116 K C 2.192 178.811 176.600 0.033 0.000 1.049 116 K CA 1.844 58.151 56.287 0.033 0.000 0.931 116 K CB -0.187 32.329 32.500 0.026 0.000 0.714 116 K HN 0.579 nan 8.250 nan 0.000 0.440 117 E N 1.555 121.772 120.200 0.029 0.000 2.051 117 E HA -0.202 4.146 4.350 -0.002 0.000 0.192 117 E C 1.686 178.301 176.600 0.025 0.000 0.991 117 E CA 1.389 57.805 56.400 0.027 0.000 0.799 117 E CB 0.182 29.895 29.700 0.023 0.000 0.748 117 E HN 0.149 nan 8.360 nan 0.000 0.449 118 K N -0.130 120.281 120.400 0.017 0.000 2.148 118 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 118 K C 2.035 178.637 176.600 0.003 0.000 1.050 118 K CA 0.908 57.195 56.287 -0.001 0.000 0.942 118 K CB -0.033 32.455 32.500 -0.021 0.000 0.724 118 K HN 0.156 nan 8.250 nan 0.000 0.446 119 A N 1.351 124.189 122.820 0.030 0.000 1.930 119 A HA -0.125 4.193 4.320 -0.002 0.000 0.217 119 A C 1.966 179.602 177.584 0.086 0.000 1.175 119 A CA 1.071 53.154 52.037 0.078 0.000 0.627 119 A CB -0.244 18.816 19.000 0.100 0.000 0.815 119 A HN 0.171 nan 8.150 nan 0.000 0.443 120 R N -0.529 120.009 120.500 0.063 0.000 2.092 120 R HA -0.040 4.298 4.340 -0.002 0.000 0.231 120 R C 2.471 178.819 176.300 0.080 0.000 1.119 120 R CA 1.095 57.239 56.100 0.073 0.000 0.970 120 R CB -0.422 29.916 30.300 0.063 0.000 0.864 120 R HN 0.503 nan 8.270 nan 0.000 0.440 121 A N 0.735 123.589 122.820 0.056 0.000 1.902 121 A HA -0.114 4.204 4.320 -0.002 0.000 0.217 121 A C 2.339 179.959 177.584 0.059 0.000 1.181 121 A CA 1.344 53.410 52.037 0.047 0.000 0.623 121 A CB -0.481 18.533 19.000 0.023 0.000 0.818 121 A HN 0.106 nan 8.150 nan 0.000 0.443 122 V N -0.108 119.846 119.914 0.067 0.000 2.307 122 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 122 V C 2.851 179.042 176.094 0.162 0.000 1.045 122 V CA 1.924 64.285 62.300 0.103 0.000 1.024 122 V CB -1.499 30.409 31.823 0.141 0.000 0.651 122 V HN 0.605 nan 8.190 nan 0.000 0.449 123 G N -0.248 108.657 108.800 0.175 0.000 2.469 123 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.219 123 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.219 123 G C 1.242 176.341 174.900 0.332 0.000 1.150 123 G CA 1.187 46.434 45.100 0.246 0.000 0.763 123 G HN 0.497 nan 8.290 nan 0.000 0.561 124 D N -0.237 120.284 120.400 0.202 0.000 2.144 124 D HA -0.084 4.555 4.640 -0.002 0.000 0.199 124 D C 2.469 178.812 176.300 0.072 0.000 0.984 124 D CA 1.180 55.258 54.000 0.129 0.000 0.834 124 D CB -0.214 40.635 40.800 0.082 0.000 0.955 124 D HN 0.342 nan 8.370 nan 0.000 0.465 125 Q N 0.223 120.059 119.800 0.060 0.000 2.119 125 Q HA -0.001 4.338 4.340 -0.002 0.000 0.201 125 Q C 2.175 178.148 176.000 -0.044 0.000 0.972 125 Q CA 0.858 56.661 55.803 -0.000 0.000 0.847 125 Q CB -0.298 28.439 28.738 -0.001 0.000 0.903 125 Q HN 0.281 nan 8.270 nan 0.000 0.433 126 L N -0.372 120.873 121.223 0.036 0.000 2.017 126 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 126 L C 2.378 179.264 176.870 0.026 0.000 1.073 126 L CA 1.193 56.052 54.840 0.033 0.000 0.745 126 L CB -0.761 41.464 42.059 0.277 0.000 0.894 126 L HN 0.314 nan 8.230 nan 0.000 0.432 127 A N -0.924 121.925 122.820 0.047 0.000 1.877 127 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 127 A C 2.540 180.076 177.584 -0.079 0.000 1.186 127 A CA 2.163 54.129 52.037 -0.119 0.000 0.620 127 A CB -0.810 18.072 19.000 -0.197 0.000 0.822 127 A HN 0.400 nan 8.150 nan 0.000 0.443 128 S N -0.863 114.804 115.700 -0.056 0.000 2.368 128 S HA -0.165 4.303 4.470 -0.002 0.000 0.225 128 S C 2.097 176.650 174.600 -0.079 0.000 1.030 128 S CA 1.819 59.980 58.200 -0.065 0.000 0.999 128 S CB -0.442 62.727 63.200 -0.051 0.000 0.844 128 S HN 0.530 nan 8.310 nan 0.000 0.459 129 M N 0.851 120.387 119.600 -0.107 0.000 2.200 129 M HA 0.042 4.521 4.480 -0.002 0.000 0.265 129 M C 2.530 178.914 176.300 0.139 0.000 1.066 129 M CA 1.287 56.544 55.300 -0.070 0.000 1.127 129 M CB -0.527 31.779 32.600 -0.489 0.000 1.379 129 M HN 0.473 nan 8.290 nan 0.000 0.420 130 A N 0.777 123.675 122.820 0.130 0.000 1.908 130 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 130 A C 2.207 179.858 177.584 0.111 0.000 1.181 130 A CA 1.646 53.816 52.037 0.222 0.000 0.627 130 A CB -0.606 18.471 19.000 0.129 0.000 0.818 130 A HN 0.430 nan 8.150 nan 0.000 0.445 131 R N -0.761 119.746 120.500 0.011 0.000 2.073 131 R HA -0.083 4.256 4.340 -0.002 0.000 0.229 131 R C 2.382 178.648 176.300 -0.058 0.000 1.120 131 R CA 1.444 57.528 56.100 -0.027 0.000 0.967 131 R CB -0.305 29.961 30.300 -0.057 0.000 0.862 131 R HN 0.591 nan 8.270 nan 0.000 0.436 132 K N 0.269 120.587 120.400 -0.135 0.000 2.044 132 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 132 K C 0.776 177.144 176.600 -0.387 0.000 1.049 132 K CA 1.620 57.706 56.287 -0.333 0.000 0.927 132 K CB -0.003 32.134 32.500 -0.605 0.000 0.713 132 K HN 0.217 nan 8.250 nan 0.000 0.443 133 Y N 0.842 121.197 120.300 0.091 0.000 2.625 133 Y HA 0.113 4.662 4.550 -0.002 0.000 0.285 133 Y C 1.320 177.281 175.900 0.103 0.000 1.168 133 Y CA -0.455 57.714 58.100 0.115 0.000 1.250 133 Y CB 0.370 38.944 38.460 0.190 0.000 1.130 133 Y HN 0.101 nan 8.280 nan 0.000 0.526 134 K N -0.316 120.175 120.400 0.152 0.000 2.152 134 K HA -0.158 4.160 4.320 -0.002 0.000 0.206 134 K C 1.122 177.778 176.600 0.094 0.000 1.048 134 K CA 2.011 58.362 56.287 0.107 0.000 0.933 134 K CB -0.524 32.005 32.500 0.048 0.000 0.721 134 K HN 0.278 nan 8.250 nan 0.000 0.447 135 T N -1.478 113.150 114.554 0.122 0.000 3.084 135 T HA 0.239 4.587 4.350 -0.002 0.000 0.270 135 T C 0.404 175.217 174.700 0.189 0.000 1.008 135 T CA -0.669 61.523 62.100 0.154 0.000 0.900 135 T CB 0.180 69.130 68.868 0.137 0.000 1.084 135 T HN 0.145 nan 8.240 nan 0.000 0.538 136 L N 2.990 124.336 121.223 0.204 0.000 2.433 136 L HA 0.318 4.656 4.340 -0.002 0.000 0.284 136 L C -0.199 176.775 176.870 0.173 0.000 1.120 136 L CA -0.048 54.913 54.840 0.202 0.000 0.879 136 L CB 0.177 42.397 42.059 0.267 0.000 1.232 136 L HN 0.349 nan 8.230 nan 0.000 0.454 137 E N 6.241 126.557 120.200 0.193 0.000 2.373 137 E HA 0.280 4.628 4.350 -0.002 0.000 0.267 137 E C -0.132 176.537 176.600 0.115 0.000 1.032 137 E CA -0.032 56.501 56.400 0.222 0.000 0.889 137 E CB 1.332 31.210 29.700 0.296 0.000 0.984 137 E HN 0.622 nan 8.360 nan 0.000 0.425 138 M N 0.429 120.082 119.600 0.089 0.000 2.683 138 M HA 0.456 4.934 4.480 -0.002 0.000 0.274 138 M C -1.401 174.881 176.300 -0.030 0.000 1.272 138 M CA -1.019 54.285 55.300 0.007 0.000 0.833 138 M CB 1.772 34.369 32.600 -0.005 0.000 1.708 138 M HN 0.324 nan 8.290 nan 0.000 0.463 139 V N 1.893 121.751 119.914 -0.092 0.000 2.686 139 V HA 0.661 4.779 4.120 -0.002 0.000 0.295 139 V C 0.577 176.664 176.094 -0.012 0.000 1.055 139 V CA 0.499 62.724 62.300 -0.125 0.000 1.050 139 V CB 1.249 32.877 31.823 -0.325 0.000 0.984 139 V HN 0.968 nan 8.190 nan 0.000 0.482 140 G N 5.705 114.518 108.800 0.021 0.000 2.507 140 G HA2 0.535 4.494 3.960 -0.002 0.000 0.271 140 G HA3 0.535 4.494 3.960 -0.002 0.000 0.271 140 G C -0.544 174.433 174.900 0.128 0.000 1.189 140 G CA -0.607 44.538 45.100 0.075 0.000 0.859 140 G HN 0.793 nan 8.290 nan 0.000 0.542 141 R N -0.112 120.466 120.500 0.130 0.000 2.514 141 R HA 0.499 4.838 4.340 -0.002 0.000 0.296 141 R C -0.874 175.493 176.300 0.112 0.000 1.012 141 R CA -0.579 55.615 56.100 0.157 0.000 0.897 141 R CB 2.149 32.541 30.300 0.153 0.000 1.184 141 R HN 0.719 nan 8.270 nan 0.000 0.440 142 T N -0.810 113.823 114.554 0.132 0.000 2.848 142 T HA 0.307 4.655 4.350 -0.002 0.000 0.285 142 T C 0.324 175.137 174.700 0.188 0.000 0.995 142 T CA -0.692 61.473 62.100 0.107 0.000 0.970 142 T CB 0.981 69.938 68.868 0.148 0.000 0.976 142 T HN 0.888 nan 8.240 nan 0.000 0.441 143 H N 1.600 120.675 119.070 0.009 0.000 3.415 143 H HA -0.262 4.293 4.556 -0.002 0.000 0.213 143 H C 1.508 176.825 175.328 -0.018 0.000 1.091 143 H CA 1.219 57.263 56.048 -0.007 0.000 1.182 143 H CB -1.634 28.119 29.762 -0.015 0.000 1.160 143 H HN 1.737 nan 8.280 nan 0.000 0.319 144 G N -0.118 108.728 108.800 0.076 0.000 2.179 144 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 144 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 144 G C 0.176 175.072 174.900 -0.007 0.000 0.977 144 G CA 0.811 45.930 45.100 0.032 0.000 0.641 144 G HN 0.449 nan 8.290 nan 0.000 0.533 145 Q N -0.995 118.820 119.800 0.025 0.000 2.204 145 Q HA 0.450 4.788 4.340 -0.002 0.000 0.254 145 Q C 0.062 176.121 176.000 0.099 0.000 0.981 145 Q CA -0.759 55.008 55.803 -0.061 0.000 0.897 145 Q CB 0.859 29.568 28.738 -0.049 0.000 1.273 145 Q HN 0.292 nan 8.270 nan 0.000 0.464 146 W N 0.663 121.952 121.300 -0.018 0.000 2.216 146 W HA 0.448 5.107 4.660 -0.002 0.000 0.326 146 W C 0.232 176.757 176.519 0.010 0.000 1.319 146 W CA -0.517 56.823 57.345 -0.009 0.000 1.213 146 W CB 0.027 29.467 29.460 -0.033 0.000 1.171 146 W HN 0.616 nan 8.180 nan 0.000 0.557 147 A N 2.123 125.086 122.820 0.239 0.000 2.486 147 A HA 0.533 4.852 4.320 -0.002 0.000 0.277 147 A C -0.223 177.407 177.584 0.078 0.000 1.282 147 A CA -0.826 51.297 52.037 0.143 0.000 0.784 147 A CB 0.634 19.712 19.000 0.128 0.000 1.350 147 A HN 0.539 nan 8.150 nan 0.000 0.454 148 E N 0.640 120.873 120.200 0.056 0.000 2.459 148 E HA 0.133 4.481 4.350 -0.002 0.000 0.264 148 E C -2.163 174.420 176.600 -0.029 0.000 1.055 148 E CA -0.907 55.502 56.400 0.015 0.000 0.957 148 E CB -0.180 29.572 29.700 0.085 0.000 0.952 148 E HN 0.251 nan 8.360 nan 0.000 0.448 149 P HA -0.061 nan 4.420 nan 0.000 0.269 149 P C -0.486 176.912 177.300 0.163 0.000 1.211 149 P CA 0.738 63.773 63.100 -0.109 0.000 0.781 149 P CB 0.407 31.791 31.700 -0.527 0.000 0.877 150 I N -2.533 118.130 120.570 0.155 0.000 3.567 150 I HA 0.749 4.917 4.170 -0.002 0.000 0.302 150 I C -0.704 175.424 176.117 0.019 0.000 1.158 150 I CA -0.981 60.311 61.300 -0.014 0.000 1.027 150 I CB 2.053 40.063 38.000 0.016 0.000 1.363 150 I HN 0.271 nan 8.210 nan 0.000 0.480 151 T N -1.107 113.399 114.554 -0.081 0.000 2.907 151 T HA 0.410 4.759 4.350 -0.002 0.000 0.292 151 T C 0.664 175.415 174.700 0.084 0.000 1.043 151 T CA -0.808 61.318 62.100 0.042 0.000 1.003 151 T CB 2.131 71.007 68.868 0.013 0.000 1.084 151 T HN 0.743 nan 8.240 nan 0.000 0.483 152 L N 1.397 122.662 121.223 0.070 0.000 2.042 152 L HA 0.039 4.377 4.340 -0.002 0.000 0.210 152 L C 2.586 179.498 176.870 0.070 0.000 1.076 152 L CA 2.287 57.112 54.840 -0.025 0.000 0.749 152 L CB -0.950 41.062 42.059 -0.077 0.000 0.893 152 L HN 1.044 nan 8.230 nan 0.000 0.432 153 G N -0.823 108.135 108.800 0.263 0.000 2.432 153 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.219 153 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.219 153 G C 1.422 176.452 174.900 0.217 0.000 1.135 153 G CA 0.657 45.955 45.100 0.330 0.000 0.767 153 G HN 0.450 nan 8.290 nan 0.000 0.550 154 F N 1.351 121.291 119.950 -0.016 0.000 2.171 154 F HA 0.046 4.572 4.527 -0.002 0.000 0.300 154 F C 2.507 178.285 175.800 -0.037 0.000 1.090 154 F CA 1.901 59.860 58.000 -0.069 0.000 1.293 154 F CB -0.026 38.865 39.000 -0.181 0.000 1.013 154 F HN 0.097 nan 8.300 nan 0.000 0.486 155 K N -0.033 120.365 120.400 -0.004 0.000 2.032 155 K HA -0.219 4.099 4.320 -0.002 0.000 0.209 155 K C 2.188 178.758 176.600 -0.050 0.000 1.048 155 K CA 2.152 58.359 56.287 -0.134 0.000 0.927 155 K CB -0.611 31.775 32.500 -0.189 0.000 0.712 155 K HN 0.371 nan 8.250 nan 0.000 0.441 156 F N 0.591 120.624 119.950 0.139 0.000 2.234 156 F HA -0.122 4.404 4.527 -0.002 0.000 0.299 156 F C 2.457 178.346 175.800 0.149 0.000 1.087 156 F CA 0.601 58.721 58.000 0.200 0.000 1.340 156 F CB -0.178 38.920 39.000 0.163 0.000 1.031 156 F HN 0.163 nan 8.300 nan 0.000 0.500 157 A N 0.232 123.160 122.820 0.179 0.000 1.933 157 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 157 A C 2.092 179.702 177.584 0.042 0.000 1.175 157 A CA 1.654 53.733 52.037 0.071 0.000 0.628 157 A CB -0.729 18.236 19.000 -0.059 0.000 0.814 157 A HN 0.332 nan 8.150 nan 0.000 0.444 158 N N -1.180 117.422 118.700 -0.164 0.000 2.120 158 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 158 N C 1.591 177.038 175.510 -0.105 0.000 1.024 158 N CA 1.618 54.544 53.050 -0.208 0.000 0.852 158 N CB -0.394 37.827 38.487 -0.443 0.000 1.003 158 N HN 0.675 nan 8.380 nan 0.000 0.424 159 Y N -0.190 120.136 120.300 0.043 0.000 2.224 159 Y HA -0.232 4.316 4.550 -0.002 0.000 0.289 159 Y C 2.334 178.280 175.900 0.076 0.000 1.146 159 Y CA 1.118 59.243 58.100 0.042 0.000 1.182 159 Y CB -0.461 38.055 38.460 0.095 0.000 0.983 159 Y HN 0.140 nan 8.280 nan 0.000 0.524 160 Y N -0.690 119.728 120.300 0.196 0.000 2.145 160 Y HA -0.392 4.157 4.550 -0.002 0.000 0.286 160 Y C 2.508 178.515 175.900 0.179 0.000 1.145 160 Y CA 1.851 60.048 58.100 0.163 0.000 1.148 160 Y CB -0.884 37.656 38.460 0.134 0.000 0.981 160 Y HN 0.280 nan 8.280 nan 0.000 0.507 161 Y N 0.757 121.149 120.300 0.153 0.000 2.181 161 Y HA -0.269 4.280 4.550 -0.002 0.000 0.288 161 Y C 2.268 178.196 175.900 0.046 0.000 1.146 161 Y CA 1.908 60.056 58.100 0.081 0.000 1.164 161 Y CB -0.192 38.282 38.460 0.023 0.000 0.982 161 Y HN 0.230 nan 8.280 nan 0.000 0.515 162 E N 0.106 120.208 120.200 -0.164 0.000 2.085 162 E HA -0.262 4.086 4.350 -0.002 0.000 0.194 162 E C 1.962 178.432 176.600 -0.216 0.000 0.994 162 E CA 1.357 57.591 56.400 -0.277 0.000 0.801 162 E CB -0.283 29.289 29.700 -0.212 0.000 0.743 162 E HN 0.409 nan 8.360 nan 0.000 0.453 163 L N 0.375 121.502 121.223 -0.160 0.000 2.131 163 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 163 L C 2.171 178.960 176.870 -0.135 0.000 1.092 163 L CA 1.610 56.345 54.840 -0.175 0.000 0.759 163 L CB -0.598 41.369 42.059 -0.155 0.000 0.903 163 L HN 0.158 nan 8.230 nan 0.000 0.435 164 Y N -0.178 119.977 120.300 -0.242 0.000 2.181 164 Y HA -0.215 4.334 4.550 -0.002 0.000 0.288 164 Y C 2.273 178.095 175.900 -0.130 0.000 1.146 164 Y CA 1.966 59.965 58.100 -0.167 0.000 1.164 164 Y CB -0.293 38.130 38.460 -0.062 0.000 0.982 164 Y HN 0.213 nan 8.280 nan 0.000 0.515 165 I N 0.464 120.891 120.570 -0.240 0.000 2.163 165 I HA -0.370 3.799 4.170 -0.002 0.000 0.243 165 I C 2.718 178.674 176.117 -0.268 0.000 1.085 165 I CA 1.456 62.566 61.300 -0.316 0.000 1.347 165 I CB -0.860 36.959 38.000 -0.303 0.000 1.044 165 I HN 0.365 nan 8.210 nan 0.000 0.408 166 A N -0.221 122.476 122.820 -0.204 0.000 1.933 166 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 166 A C 2.438 179.946 177.584 -0.127 0.000 1.175 166 A CA 1.877 53.832 52.037 -0.137 0.000 0.628 166 A CB -1.217 17.722 19.000 -0.102 0.000 0.814 166 A HN 0.566 nan 8.150 nan 0.000 0.444 167 c N -0.952 117.550 118.600 -0.164 0.000 2.446 167 c HA -0.044 4.525 4.570 -0.002 0.000 0.277 167 c C 2.859 176.838 174.090 -0.185 0.000 1.275 167 c CA 0.855 57.099 56.329 -0.141 0.000 1.727 167 c CB -1.149 41.282 42.510 -0.131 0.000 2.010 167 c HN 0.527 nan 8.230 nan 0.000 0.486 168 R N 0.738 121.044 120.500 -0.323 0.000 2.096 168 R HA -0.127 4.211 4.340 -0.002 0.000 0.235 168 R C 2.122 178.338 176.300 -0.141 0.000 1.127 168 R CA 1.479 57.415 56.100 -0.273 0.000 0.968 168 R CB -0.893 29.163 30.300 -0.406 0.000 0.861 168 R HN 0.589 nan 8.270 nan 0.000 0.440 169 Q N 0.954 120.678 119.800 -0.127 0.000 2.124 169 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 169 Q C 1.927 177.910 176.000 -0.028 0.000 0.977 169 Q CA 1.258 57.024 55.803 -0.062 0.000 0.850 169 Q CB -0.372 28.332 28.738 -0.057 0.000 0.901 169 Q HN 0.218 nan 8.270 nan 0.000 0.429 170 L N -0.066 121.136 121.223 -0.034 0.000 2.141 170 L HA 0.071 4.409 4.340 -0.002 0.000 0.209 170 L C 2.054 178.919 176.870 -0.009 0.000 1.094 170 L CA 1.885 56.721 54.840 -0.006 0.000 0.763 170 L CB -0.840 41.219 42.059 0.000 0.000 0.908 170 L HN 0.275 nan 8.230 nan 0.000 0.437 171 A N -0.766 122.035 122.820 -0.031 0.000 1.930 171 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 171 A C 2.196 179.771 177.584 -0.015 0.000 1.175 171 A CA 1.714 53.732 52.037 -0.030 0.000 0.627 171 A CB -0.888 18.085 19.000 -0.045 0.000 0.815 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 L N -0.216 121.013 121.223 0.009 0.000 2.046 172 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 172 L C 2.617 179.561 176.870 0.124 0.000 1.077 172 L CA 2.104 56.989 54.840 0.074 0.000 0.747 172 L CB -0.726 41.381 42.059 0.080 0.000 0.896 172 L HN 0.331 nan 8.230 nan 0.000 0.432 173 A N -0.614 122.251 122.820 0.076 0.000 1.877 173 A HA -0.291 4.028 4.320 -0.002 0.000 0.216 173 A C 2.326 179.936 177.584 0.043 0.000 1.186 173 A CA 1.865 53.948 52.037 0.077 0.000 0.620 173 A CB -0.824 18.208 19.000 0.054 0.000 0.822 173 A HN 0.616 nan 8.150 nan 0.000 0.443 174 E N -0.299 119.903 120.200 0.004 0.000 2.085 174 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 174 E C 1.994 178.534 176.600 -0.100 0.000 0.994 174 E CA 1.394 57.773 56.400 -0.034 0.000 0.801 174 E CB -0.199 29.481 29.700 -0.032 0.000 0.743 174 E HN 0.733 nan 8.360 nan 0.000 0.453 175 E N -0.734 119.380 120.200 -0.143 0.000 2.130 175 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 175 E C 1.094 177.353 176.600 -0.569 0.000 0.998 175 E CA 1.293 57.479 56.400 -0.357 0.000 0.806 175 E CB -0.120 29.324 29.700 -0.426 0.000 0.738 175 E HN 0.366 nan 8.360 nan 0.000 0.459 176 F N 0.116 120.013 119.950 -0.088 0.000 2.727 176 F HA 0.198 4.723 4.527 -0.002 0.000 0.302 176 F C 0.328 176.053 175.800 -0.125 0.000 1.097 176 F CA -0.413 57.535 58.000 -0.086 0.000 1.330 176 F CB 0.655 39.638 39.000 -0.028 0.000 1.084 176 F HN -0.060 nan 8.300 nan 0.000 0.578 177 I N 2.548 123.073 120.570 -0.076 0.000 2.294 177 I HA 0.210 4.379 4.170 -0.002 0.000 0.295 177 I C 0.066 176.095 176.117 -0.146 0.000 1.098 177 I CA 0.347 61.566 61.300 -0.135 0.000 1.277 177 I CB -0.250 37.683 38.000 -0.112 0.000 1.434 177 I HN 0.141 nan 8.210 nan 0.000 0.498 178 R N 3.509 123.892 120.500 -0.195 0.000 2.837 178 R HA 0.732 5.070 4.340 -0.002 0.000 0.271 178 R C -0.362 175.908 176.300 -0.049 0.000 0.993 178 R CA -0.931 54.989 56.100 -0.301 0.000 0.931 178 R CB 2.055 31.822 30.300 -0.888 0.000 1.206 178 R HN 0.607 nan 8.270 nan 0.000 0.474 179 A N 1.900 124.728 122.820 0.014 0.000 2.520 179 A HA 0.079 4.397 4.320 -0.002 0.000 0.235 179 A C -0.212 177.521 177.584 0.247 0.000 1.065 179 A CA 0.446 52.565 52.037 0.137 0.000 0.764 179 A CB 0.266 19.335 19.000 0.115 0.000 1.002 179 A HN 0.471 nan 8.150 nan 0.000 0.502 180 K N 2.657 123.219 120.400 0.270 0.000 2.559 180 K HA 0.403 4.722 4.320 -0.002 0.000 0.249 180 K C -1.700 175.017 176.600 0.195 0.000 0.958 180 K CA -0.335 56.122 56.287 0.283 0.000 0.901 180 K CB 0.586 33.260 32.500 0.291 0.000 1.124 180 K HN 0.531 nan 8.250 nan 0.000 0.437 181 I N 3.857 124.522 120.570 0.158 0.000 2.464 181 I HA 0.296 4.465 4.170 -0.002 0.000 0.277 181 I C 0.762 177.009 176.117 0.217 0.000 1.040 181 I CA -0.311 61.073 61.300 0.140 0.000 1.153 181 I CB 1.109 39.103 38.000 -0.010 0.000 1.274 181 I HN 0.862 nan 8.210 nan 0.000 0.469 182 G N 2.860 111.842 108.800 0.304 0.000 3.531 182 G HA2 0.462 4.420 3.960 -0.002 0.000 0.212 182 G HA3 0.462 4.420 3.960 -0.002 0.000 0.212 182 G C 0.590 175.603 174.900 0.190 0.000 1.146 182 G CA 0.307 45.572 45.100 0.275 0.000 0.916 182 G HN 0.898 nan 8.290 nan 0.000 0.637 183 G N -0.248 108.609 108.800 0.095 0.000 2.782 183 G HA2 0.247 4.206 3.960 -0.002 0.000 0.228 183 G HA3 0.247 4.206 3.960 -0.002 0.000 0.228 183 G C 1.244 176.069 174.900 -0.125 0.000 1.372 183 G CA 0.530 45.486 45.100 -0.240 0.000 0.862 183 G HN 1.379 nan 8.290 nan 0.000 0.547 184 A N -1.102 121.613 122.820 -0.176 0.000 1.906 184 A HA -0.034 4.285 4.320 -0.002 0.000 0.222 184 A C 2.481 180.040 177.584 -0.042 0.000 1.282 184 A CA 4.715 56.692 52.037 -0.100 0.000 0.675 184 A CB -0.884 18.047 19.000 -0.114 0.000 0.838 184 A HN 2.445 nan 8.150 nan 0.000 0.469 185 V N -5.659 114.235 119.914 -0.033 0.000 3.166 185 V HA 0.642 4.760 4.120 -0.002 0.000 0.332 185 V C 1.148 177.253 176.094 0.019 0.000 1.434 185 V CA 0.525 62.826 62.300 0.002 0.000 1.121 185 V CB -0.629 31.194 31.823 -0.001 0.000 1.062 185 V HN 1.913 nan 8.190 nan 0.000 0.489 186 G N 1.565 110.379 108.800 0.023 0.000 2.176 186 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.253 186 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.253 186 G C 0.911 175.847 174.900 0.060 0.000 0.979 186 G CA 1.152 46.286 45.100 0.057 0.000 0.641 186 G HN 1.128 nan 8.290 nan 0.000 0.530 187 T N -1.965 112.607 114.554 0.030 0.000 3.113 187 T HA 0.392 4.740 4.350 -0.002 0.000 0.256 187 T C 1.643 176.374 174.700 0.050 0.000 1.131 187 T CA 1.103 63.224 62.100 0.034 0.000 1.074 187 T CB -0.233 68.641 68.868 0.010 0.000 0.944 187 T HN 1.179 nan 8.240 nan 0.000 0.516 188 M N -0.454 119.177 119.600 0.052 0.000 2.818 188 M HA -0.272 4.207 4.480 -0.002 0.000 0.194 188 M C 1.530 177.842 176.300 0.021 0.000 0.586 188 M CA 0.468 55.838 55.300 0.117 0.000 0.664 188 M CB -1.886 30.875 32.600 0.268 0.000 2.418 188 M HN 0.502 nan 8.290 nan 0.000 0.517 189 A N 0.201 122.983 122.820 -0.064 0.000 1.933 189 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 189 A C 2.020 179.526 177.584 -0.130 0.000 1.175 189 A CA 2.341 54.339 52.037 -0.064 0.000 0.628 189 A CB -0.608 18.350 19.000 -0.069 0.000 0.814 189 A HN 0.864 nan 8.150 nan 0.000 0.444 190 S N -1.274 114.237 115.700 -0.314 0.000 2.387 190 S HA -0.215 4.254 4.470 -0.002 0.000 0.230 190 S C 1.673 176.083 174.600 -0.316 0.000 1.035 190 S CA 1.394 59.325 58.200 -0.450 0.000 1.014 190 S CB -0.677 62.019 63.200 -0.840 0.000 0.836 190 S HN 0.747 nan 8.310 nan 0.000 0.466 191 W N 2.256 123.555 121.300 -0.002 0.000 2.942 191 W HA 0.420 5.080 4.660 -0.001 0.000 0.263 191 W C 1.912 178.458 176.519 0.045 0.000 1.296 191 W CA -0.094 57.283 57.345 0.053 0.000 1.504 191 W CB -1.472 28.017 29.460 0.047 0.000 1.096 191 W HN 0.601 nan 8.180 nan 0.000 0.639 192 G N 1.840 110.754 108.800 0.190 0.000 2.634 192 G HA2 -0.542 3.417 3.960 -0.002 0.000 0.309 192 G HA3 -0.542 3.417 3.960 -0.002 0.000 0.309 192 G C 1.141 176.122 174.900 0.136 0.000 1.265 192 G CA 2.723 47.899 45.100 0.127 0.000 0.998 192 G HN 0.299 nan 8.290 nan 0.000 0.551 193 E N -0.666 119.594 120.200 0.101 0.000 2.097 193 E HA 0.033 4.381 4.350 -0.002 0.000 0.196 193 E C 2.706 179.355 176.600 0.081 0.000 1.000 193 E CA 1.871 58.322 56.400 0.085 0.000 0.804 193 E CB -0.326 29.407 29.700 0.055 0.000 0.740 193 E HN 0.842 nan 8.360 nan 0.000 0.454 194 L N 0.374 121.653 121.223 0.092 0.000 2.650 194 L HA 0.134 4.472 4.340 -0.002 0.000 0.235 194 L C 2.654 179.520 176.870 -0.007 0.000 1.149 194 L CA 0.448 55.306 54.840 0.030 0.000 0.887 194 L CB -0.540 41.557 42.059 0.063 0.000 1.021 194 L HN 0.509 nan 8.230 nan 0.000 0.441 195 G N 0.554 109.417 108.800 0.104 0.000 2.514 195 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 195 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 195 G C 1.416 176.286 174.900 -0.050 0.000 1.198 195 G CA 0.384 45.564 45.100 0.133 0.000 0.780 195 G HN 0.176 nan 8.290 nan 0.000 0.565 196 L N 0.618 121.830 121.223 -0.019 0.000 2.079 196 L HA -0.008 4.330 4.340 -0.002 0.000 0.210 196 L C 2.725 179.527 176.870 -0.113 0.000 1.081 196 L CA 1.382 56.187 54.840 -0.058 0.000 0.752 196 L CB -0.648 41.403 42.059 -0.013 0.000 0.896 196 L HN 0.203 nan 8.230 nan 0.000 0.433 197 E N -1.023 119.113 120.200 -0.108 0.000 2.170 197 E HA -0.041 4.308 4.350 -0.002 0.000 0.191 197 E C 2.369 178.854 176.600 -0.191 0.000 0.981 197 E CA 0.572 56.900 56.400 -0.120 0.000 0.830 197 E CB 0.012 29.660 29.700 -0.086 0.000 0.775 197 E HN 0.258 nan 8.360 nan 0.000 0.470 198 V N 1.468 121.210 119.914 -0.287 0.000 2.295 198 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 198 V C 2.648 178.502 176.094 -0.400 0.000 1.049 198 V CA 2.092 64.122 62.300 -0.450 0.000 1.024 198 V CB -0.490 30.788 31.823 -0.908 0.000 0.648 198 V HN 0.189 nan 8.190 nan 0.000 0.447 199 R N 0.108 120.380 120.500 -0.380 0.000 2.070 199 R HA -0.208 4.131 4.340 -0.002 0.000 0.233 199 R C 2.561 178.686 176.300 -0.293 0.000 1.137 199 R CA 2.099 57.998 56.100 -0.334 0.000 0.945 199 R CB -0.394 29.692 30.300 -0.356 0.000 0.845 199 R HN 0.390 nan 8.270 nan 0.000 0.430 200 R N 0.293 120.633 120.500 -0.266 0.000 2.096 200 R HA -0.170 4.168 4.340 -0.002 0.000 0.240 200 R C 2.333 178.584 176.300 -0.081 0.000 1.139 200 R CA 2.082 58.101 56.100 -0.135 0.000 0.952 200 R CB -0.118 30.140 30.300 -0.070 0.000 0.854 200 R HN 0.269 nan 8.270 nan 0.000 0.436 201 R N -0.477 119.958 120.500 -0.108 0.000 2.092 201 R HA -0.048 4.290 4.340 -0.002 0.000 0.231 201 R C 2.318 178.572 176.300 -0.076 0.000 1.119 201 R CA 1.258 57.309 56.100 -0.083 0.000 0.970 201 R CB -0.190 30.053 30.300 -0.095 0.000 0.864 201 R HN 0.097 nan 8.270 nan 0.000 0.440 202 V N 1.013 120.863 119.914 -0.106 0.000 2.343 202 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 202 V C 2.393 178.467 176.094 -0.033 0.000 1.051 202 V CA 2.057 64.312 62.300 -0.076 0.000 1.036 202 V CB -0.621 31.140 31.823 -0.102 0.000 0.654 202 V HN 0.419 nan 8.190 nan 0.000 0.451 203 A N -0.169 122.638 122.820 -0.021 0.000 1.898 203 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 203 A C 2.318 179.916 177.584 0.023 0.000 1.181 203 A CA 2.185 54.241 52.037 0.032 0.000 0.620 203 A CB -0.756 18.317 19.000 0.121 0.000 0.819 203 A HN 0.611 nan 8.150 nan 0.000 0.442 204 E N -0.679 119.529 120.200 0.012 0.000 2.072 204 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 204 E C 2.323 178.919 176.600 -0.007 0.000 0.985 204 E CA 2.477 58.878 56.400 0.002 0.000 0.801 204 E CB -1.271 28.427 29.700 -0.003 0.000 0.750 204 E HN 0.842 nan 8.360 nan 0.000 0.452 205 R N 0.401 120.893 120.500 -0.013 0.000 2.120 205 R HA 0.181 4.520 4.340 -0.002 0.000 0.234 205 R C 2.482 178.778 176.300 -0.007 0.000 1.123 205 R CA 1.574 57.666 56.100 -0.013 0.000 0.975 205 R CB -1.151 29.138 30.300 -0.018 0.000 0.866 205 R HN 0.531 nan 8.270 nan 0.000 0.446 206 L N -0.649 120.573 121.223 -0.002 0.000 2.558 206 L HA 0.255 4.593 4.340 -0.002 0.000 0.225 206 L C 1.606 178.476 176.870 0.000 0.000 1.128 206 L CA 0.570 55.412 54.840 0.003 0.000 0.868 206 L CB 0.162 42.230 42.059 0.014 0.000 1.006 206 L HN 0.617 nan 8.230 nan 0.000 0.454 207 G N 1.073 109.871 108.800 -0.003 0.000 2.198 207 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.257 207 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.257 207 G C -0.118 174.774 174.900 -0.013 0.000 1.042 207 G CA 0.023 45.118 45.100 -0.009 0.000 0.791 207 G HN 0.246 nan 8.290 nan 0.000 0.502 208 L N 0.582 121.801 121.223 -0.006 0.000 2.342 208 L HA 0.612 4.951 4.340 -0.002 0.000 0.271 208 L C -1.604 175.249 176.870 -0.030 0.000 1.008 208 L CA -2.532 52.297 54.840 -0.018 0.000 0.818 208 L CB 2.186 44.248 42.059 0.006 0.000 1.296 208 L HN -0.044 nan 8.230 nan 0.000 0.427 209 P HA 0.170 nan 4.420 nan 0.000 0.274 209 P C -1.541 175.671 177.300 -0.145 0.000 1.256 209 P CA -0.072 62.924 63.100 -0.173 0.000 0.795 209 P CB 0.638 32.194 31.700 -0.240 0.000 1.038 210 H N -2.145 116.854 119.070 -0.119 0.000 2.821 210 H HA 0.380 4.935 4.556 -0.002 0.000 0.373 210 H C -0.251 175.014 175.328 -0.104 0.000 1.165 210 H CA -0.831 55.159 56.048 -0.097 0.000 1.154 210 H CB 0.711 30.462 29.762 -0.018 0.000 1.765 210 H HN 0.456 nan 8.280 nan 0.000 0.549 211 H N 1.351 120.540 119.070 0.198 0.000 2.815 211 H HA -0.055 4.500 4.556 -0.002 0.000 0.350 211 H C 1.172 176.643 175.328 0.239 0.000 1.080 211 H CA 0.465 56.611 56.048 0.165 0.000 1.433 211 H CB 2.562 32.416 29.762 0.153 0.000 1.432 211 H HN 0.496 nan 8.280 nan 0.000 0.592 212 V N 4.822 124.910 119.914 0.290 0.000 2.427 212 V HA -0.010 4.108 4.120 -0.002 0.000 0.248 212 V C 0.915 177.133 176.094 0.206 0.000 1.051 212 V CA 1.538 63.979 62.300 0.234 0.000 1.048 212 V CB -0.169 31.747 31.823 0.155 0.000 0.666 212 V HN 0.588 nan 8.190 nan 0.000 0.456 213 I N -0.813 119.872 120.570 0.192 0.000 2.842 213 I HA 0.493 4.661 4.170 -0.002 0.000 0.297 213 I C -0.742 175.442 176.117 0.112 0.000 1.380 213 I CA 0.237 61.619 61.300 0.136 0.000 1.018 213 I CB 2.303 40.361 38.000 0.097 0.000 1.311 213 I HN 0.289 nan 8.210 nan 0.000 0.439 214 T N 0.836 115.443 114.554 0.089 0.000 2.731 214 T HA 0.615 4.963 4.350 -0.002 0.000 0.300 214 T C -0.100 174.632 174.700 0.053 0.000 1.283 214 T CA 0.038 62.169 62.100 0.052 0.000 1.005 214 T CB 1.658 70.564 68.868 0.063 0.000 1.420 214 T HN 0.705 nan 8.240 nan 0.000 0.503 215 T N -1.267 113.313 114.554 0.044 0.000 3.030 215 T HA 0.301 4.649 4.350 -0.002 0.000 0.274 215 T C 1.459 176.191 174.700 0.053 0.000 1.187 215 T CA 0.162 62.292 62.100 0.050 0.000 0.949 215 T CB -0.290 68.611 68.868 0.054 0.000 2.268 215 T HN 0.786 nan 8.240 nan 0.000 0.554 216 Q N 0.284 120.114 119.800 0.050 0.000 2.291 216 Q HA 0.023 4.361 4.340 -0.002 0.000 0.206 216 Q C 0.625 176.663 176.000 0.063 0.000 0.976 216 Q CA 0.855 56.686 55.803 0.047 0.000 0.875 216 Q CB -0.324 28.439 28.738 0.041 0.000 0.927 216 Q HN 0.613 nan 8.270 nan 0.000 0.450 217 V N -3.541 116.412 119.914 0.065 0.000 3.074 217 V HA 0.841 4.959 4.120 -0.002 0.000 0.314 217 V C -0.377 175.758 176.094 0.068 0.000 1.117 217 V CA -0.860 61.492 62.300 0.085 0.000 1.014 217 V CB 1.220 33.089 31.823 0.077 0.000 1.057 217 V HN 0.091 nan 8.190 nan 0.000 0.438 218 A N 3.128 126.010 122.820 0.103 0.000 2.498 218 A HA 0.592 4.911 4.320 -0.002 0.000 0.239 218 A C -2.143 175.424 177.584 -0.027 0.000 1.068 218 A CA -1.022 50.989 52.037 -0.044 0.000 0.766 218 A CB -0.661 18.416 19.000 0.129 0.000 1.003 218 A HN 0.856 nan 8.150 nan 0.000 0.497 219 P HA 0.113 nan 4.420 nan 0.000 0.267 219 P C 0.094 177.416 177.300 0.036 0.000 1.209 219 P CA -0.049 63.008 63.100 -0.072 0.000 0.763 219 P CB 0.534 32.162 31.700 -0.121 0.000 0.816 220 R N 2.399 122.950 120.500 0.085 0.000 2.328 220 R HA -0.105 4.234 4.340 -0.002 0.000 0.207 220 R C 1.607 177.933 176.300 0.042 0.000 1.056 220 R CA 1.085 57.280 56.100 0.158 0.000 1.016 220 R CB -0.725 29.616 30.300 0.068 0.000 0.872 220 R HN 0.493 nan 8.270 nan 0.000 0.471 221 E N -0.726 119.437 120.200 -0.062 0.000 2.110 221 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 221 E C 1.836 178.353 176.600 -0.138 0.000 0.988 221 E CA 1.779 58.082 56.400 -0.161 0.000 0.804 221 E CB -0.185 29.415 29.700 -0.167 0.000 0.745 221 E HN 0.392 nan 8.360 nan 0.000 0.458 222 S N -0.079 115.572 115.700 -0.080 0.000 2.356 222 S HA -0.178 4.290 4.470 -0.002 0.000 0.223 222 S C 1.962 176.478 174.600 -0.141 0.000 1.032 222 S CA 1.003 59.144 58.200 -0.099 0.000 1.005 222 S CB -0.758 62.392 63.200 -0.084 0.000 0.867 222 S HN 0.239 nan 8.310 nan 0.000 0.449 223 F N 2.410 122.371 119.950 0.019 0.000 2.293 223 F HA 0.186 4.711 4.527 -0.002 0.000 0.300 223 F C 2.813 178.657 175.800 0.074 0.000 1.086 223 F CA 0.587 58.642 58.000 0.092 0.000 1.375 223 F CB -0.567 38.493 39.000 0.099 0.000 1.045 223 F HN 0.332 nan 8.300 nan 0.000 0.516 224 A N -0.071 122.733 122.820 -0.027 0.000 1.898 224 A HA -0.095 4.224 4.320 -0.002 0.000 0.216 224 A C 2.313 179.771 177.584 -0.210 0.000 1.181 224 A CA 1.605 53.399 52.037 -0.405 0.000 0.620 224 A CB -1.119 17.246 19.000 -1.057 0.000 0.819 224 A HN 0.150 nan 8.150 nan 0.000 0.442 225 V N 0.217 120.057 119.914 -0.124 0.000 2.332 225 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 225 V C 2.471 178.598 176.094 0.055 0.000 1.055 225 V CA 1.891 64.184 62.300 -0.012 0.000 1.038 225 V CB -0.802 31.016 31.823 -0.009 0.000 0.651 225 V HN 0.626 nan 8.190 nan 0.000 0.450 226 L N 0.051 121.325 121.223 0.085 0.000 1.989 226 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 226 L C 2.636 179.616 176.870 0.183 0.000 1.071 226 L CA 2.234 57.163 54.840 0.147 0.000 0.749 226 L CB -0.660 41.530 42.059 0.219 0.000 0.890 226 L HN 0.383 nan 8.230 nan 0.000 0.431 227 A N -0.917 122.016 122.820 0.188 0.000 1.908 227 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 227 A C 2.360 179.969 177.584 0.041 0.000 1.181 227 A CA 2.159 54.204 52.037 0.013 0.000 0.627 227 A CB -0.782 17.968 19.000 -0.416 0.000 0.818 227 A HN 0.546 nan 8.150 nan 0.000 0.445 228 S N -0.215 115.548 115.700 0.106 0.000 2.370 228 S HA -0.080 4.388 4.470 -0.002 0.000 0.226 228 S C 2.282 176.908 174.600 0.042 0.000 1.033 228 S CA 1.292 59.545 58.200 0.087 0.000 1.011 228 S CB -0.474 62.813 63.200 0.145 0.000 0.852 228 S HN 0.820 nan 8.310 nan 0.000 0.457 229 A N 1.108 123.961 122.820 0.054 0.000 1.930 229 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 229 A C 1.990 179.602 177.584 0.046 0.000 1.175 229 A CA 1.032 53.091 52.037 0.037 0.000 0.627 229 A CB -0.520 18.506 19.000 0.043 0.000 0.815 229 A HN 0.357 nan 8.150 nan 0.000 0.443 230 L N -0.419 120.845 121.223 0.069 0.000 2.027 230 L HA -0.073 4.265 4.340 -0.002 0.000 0.206 230 L C 2.955 179.860 176.870 0.059 0.000 1.074 230 L CA 1.893 56.781 54.840 0.079 0.000 0.745 230 L CB -1.329 40.798 42.059 0.114 0.000 0.898 230 L HN 0.401 nan 8.230 nan 0.000 0.433 231 A N -1.098 121.739 122.820 0.029 0.000 1.930 231 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 231 A C 2.254 179.842 177.584 0.006 0.000 1.175 231 A CA 1.554 53.595 52.037 0.006 0.000 0.627 231 A CB -0.700 18.277 19.000 -0.037 0.000 0.815 231 A HN 0.344 nan 8.150 nan 0.000 0.443 232 L N -0.856 120.366 121.223 -0.002 0.000 2.027 232 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 232 L C 2.469 179.332 176.870 -0.011 0.000 1.074 232 L CA 2.412 57.238 54.840 -0.023 0.000 0.745 232 L CB -0.491 41.546 42.059 -0.038 0.000 0.898 232 L HN 0.500 nan 8.230 nan 0.000 0.433 233 M N -1.047 118.570 119.600 0.029 0.000 2.117 233 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 233 M C 2.157 178.560 176.300 0.171 0.000 1.065 233 M CA 2.005 57.355 55.300 0.083 0.000 1.114 233 M CB -0.180 32.508 32.600 0.146 0.000 1.361 233 M HN 0.382 nan 8.290 nan 0.000 0.408 234 A N 0.071 122.987 122.820 0.159 0.000 1.940 234 A HA -0.102 4.216 4.320 -0.002 0.000 0.219 234 A C 2.238 179.901 177.584 0.131 0.000 1.176 234 A CA 1.936 54.082 52.037 0.182 0.000 0.631 234 A CB -1.079 17.989 19.000 0.113 0.000 0.814 234 A HN 0.658 nan 8.150 nan 0.000 0.446 235 A N -0.704 122.146 122.820 0.050 0.000 1.929 235 A HA 0.084 4.403 4.320 -0.002 0.000 0.216 235 A C 2.188 179.759 177.584 -0.021 0.000 1.176 235 A CA 1.502 53.546 52.037 0.012 0.000 0.628 235 A CB -0.782 18.206 19.000 -0.019 0.000 0.816 235 A HN 0.357 nan 8.150 nan 0.000 0.444 236 V N -1.056 118.797 119.914 -0.101 0.000 2.332 236 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 236 V C 2.291 178.217 176.094 -0.279 0.000 1.055 236 V CA 2.163 64.326 62.300 -0.229 0.000 1.038 236 V CB -0.996 30.557 31.823 -0.449 0.000 0.651 236 V HN 0.612 nan 8.190 nan 0.000 0.450 237 F N 0.185 120.161 119.950 0.044 0.000 2.234 237 F HA -0.109 4.417 4.527 -0.003 0.000 0.299 237 F C 2.484 178.290 175.800 0.010 0.000 1.087 237 F CA 1.645 59.654 58.000 0.015 0.000 1.340 237 F CB -0.234 38.768 39.000 0.003 0.000 1.031 237 F HN 0.182 nan 8.300 nan 0.000 0.500 238 E N 0.934 121.219 120.200 0.142 0.000 2.058 238 E HA -0.277 4.071 4.350 -0.002 0.000 0.194 238 E C 2.463 179.107 176.600 0.073 0.000 0.997 238 E CA 1.236 57.689 56.400 0.089 0.000 0.801 238 E CB -0.137 29.600 29.700 0.060 0.000 0.746 238 E HN 0.310 nan 8.360 nan 0.000 0.450 239 R N 0.141 120.688 120.500 0.078 0.000 2.091 239 R HA -0.176 4.162 4.340 -0.002 0.000 0.238 239 R C 2.578 178.974 176.300 0.160 0.000 1.136 239 R CA 1.386 57.564 56.100 0.130 0.000 0.959 239 R CB -0.305 30.092 30.300 0.162 0.000 0.856 239 R HN 0.262 nan 8.270 nan 0.000 0.437 240 L N 0.565 121.821 121.223 0.055 0.000 2.056 240 L HA -0.027 4.311 4.340 -0.002 0.000 0.207 240 L C 2.219 179.043 176.870 -0.075 0.000 1.078 240 L CA 2.098 56.780 54.840 -0.262 0.000 0.749 240 L CB -0.676 41.134 42.059 -0.415 0.000 0.901 240 L HN 0.240 nan 8.230 nan 0.000 0.433 241 A N -1.132 121.699 122.820 0.018 0.000 1.877 241 A HA -0.142 4.176 4.320 -0.002 0.000 0.216 241 A C 2.270 179.871 177.584 0.029 0.000 1.186 241 A CA 1.955 54.012 52.037 0.032 0.000 0.620 241 A CB -1.131 17.899 19.000 0.051 0.000 0.822 241 A HN 0.285 nan 8.150 nan 0.000 0.443 242 V N 0.054 119.991 119.914 0.039 0.000 2.332 242 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 242 V C 2.557 178.676 176.094 0.041 0.000 1.055 242 V CA 2.519 64.842 62.300 0.038 0.000 1.038 242 V CB -0.719 31.129 31.823 0.042 0.000 0.651 242 V HN 0.810 nan 8.190 nan 0.000 0.450 243 E N 0.053 120.284 120.200 0.053 0.000 2.051 243 E HA -0.199 4.149 4.350 -0.002 0.000 0.192 243 E C 2.149 178.769 176.600 0.032 0.000 0.991 243 E CA 1.615 58.050 56.400 0.058 0.000 0.799 243 E CB -0.194 29.571 29.700 0.108 0.000 0.748 243 E HN 0.603 nan 8.360 nan 0.000 0.449 244 I N 0.370 120.951 120.570 0.017 0.000 2.315 244 I HA -0.245 3.923 4.170 -0.002 0.000 0.248 244 I C 2.564 178.700 176.117 0.032 0.000 1.117 244 I CA 1.016 62.331 61.300 0.025 0.000 1.404 244 I CB -0.222 37.795 38.000 0.027 0.000 1.071 244 I HN 0.086 nan 8.210 nan 0.000 0.419 245 R N 0.512 121.030 120.500 0.029 0.000 2.096 245 R HA -0.155 4.183 4.340 -0.002 0.000 0.235 245 R C 2.224 178.542 176.300 0.031 0.000 1.127 245 R CA 1.179 57.297 56.100 0.029 0.000 0.968 245 R CB -0.183 30.132 30.300 0.025 0.000 0.861 245 R HN 0.378 nan 8.270 nan 0.000 0.440 246 E N 0.796 121.016 120.200 0.032 0.000 2.046 246 E HA -0.127 4.222 4.350 -0.002 0.000 0.190 246 E C 2.097 178.721 176.600 0.039 0.000 0.982 246 E CA 0.962 57.382 56.400 0.034 0.000 0.800 246 E CB -0.151 29.570 29.700 0.035 0.000 0.756 246 E HN 0.358 nan 8.360 nan 0.000 0.449 247 L N 1.159 122.406 121.223 0.039 0.000 2.362 247 L HA -0.074 4.264 4.340 -0.002 0.000 0.219 247 L C 2.192 179.089 176.870 0.045 0.000 1.134 247 L CA 0.505 55.368 54.840 0.040 0.000 0.807 247 L CB -0.253 41.820 42.059 0.023 0.000 0.927 247 L HN -0.017 nan 8.230 nan 0.000 0.447 248 S N -0.892 114.836 115.700 0.046 0.000 2.489 248 S HA 0.028 4.496 4.470 -0.002 0.000 0.228 248 S C 0.906 175.536 174.600 0.051 0.000 0.995 248 S CA 0.106 58.338 58.200 0.054 0.000 0.934 248 S CB -0.119 63.111 63.200 0.050 0.000 0.771 248 S HN 0.349 nan 8.310 nan 0.000 0.522 249 R N 1.987 122.514 120.500 0.045 0.000 2.697 249 R HA 0.004 4.342 4.340 -0.002 0.000 0.265 249 R C -1.514 174.814 176.300 0.046 0.000 1.009 249 R CA -0.826 55.298 56.100 0.040 0.000 1.099 249 R CB -0.124 30.197 30.300 0.035 0.000 0.965 249 R HN 0.116 nan 8.270 nan 0.000 0.428 250 P HA -0.165 nan 4.420 nan 0.000 0.218 250 P C 0.085 177.414 177.300 0.048 0.000 1.148 250 P CA 1.446 64.572 63.100 0.044 0.000 0.822 250 P CB 0.275 31.995 31.700 0.034 0.000 0.784 251 E N -0.998 119.229 120.200 0.045 0.000 2.285 251 E HA 0.012 4.361 4.350 -0.002 0.000 0.194 251 E C 2.036 178.680 176.600 0.074 0.000 0.997 251 E CA 0.689 57.120 56.400 0.051 0.000 0.845 251 E CB -0.368 29.353 29.700 0.035 0.000 0.782 251 E HN 0.344 nan 8.360 nan 0.000 0.491 252 I N -1.401 119.212 120.570 0.073 0.000 3.196 252 I HA 0.156 4.325 4.170 -0.002 0.000 0.248 252 I C 1.307 177.471 176.117 0.077 0.000 1.105 252 I CA 0.368 61.721 61.300 0.089 0.000 1.482 252 I CB -0.132 37.919 38.000 0.085 0.000 1.400 252 I HN 0.180 nan 8.210 nan 0.000 0.464 253 G N 2.182 111.024 108.800 0.069 0.000 2.305 253 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.287 253 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.287 253 G C 0.499 175.437 174.900 0.064 0.000 1.036 253 G CA 0.760 45.906 45.100 0.077 0.000 0.887 253 G HN 0.516 nan 8.290 nan 0.000 0.505 254 E N -1.623 118.599 120.200 0.037 0.000 2.127 254 E HA 0.218 4.567 4.350 -0.002 0.000 0.191 254 E C 0.598 177.168 176.600 -0.049 0.000 0.964 254 E CA 0.910 57.305 56.400 -0.008 0.000 0.832 254 E CB 0.593 30.287 29.700 -0.009 0.000 0.790 254 E HN 0.346 nan 8.360 nan 0.000 0.465 255 V N 2.310 122.217 119.914 -0.013 0.000 2.439 255 V HA 0.207 4.325 4.120 -0.002 0.000 0.277 255 V C -0.822 175.300 176.094 0.047 0.000 1.008 255 V CA -0.620 61.676 62.300 -0.008 0.000 0.846 255 V CB 1.723 33.540 31.823 -0.009 0.000 1.031 255 V HN -0.098 nan 8.190 nan 0.000 0.441 256 V N 3.722 123.687 119.914 0.086 0.000 2.357 256 V HA 0.424 4.543 4.120 -0.002 0.000 0.284 256 V C 0.265 176.431 176.094 0.119 0.000 1.018 256 V CA -0.641 61.730 62.300 0.119 0.000 0.841 256 V CB 1.711 33.646 31.823 0.186 0.000 0.991 256 V HN 0.906 nan 8.190 nan 0.000 0.437 257 E N 2.934 123.184 120.200 0.083 0.000 2.373 257 E HA 0.535 4.884 4.350 -0.002 0.000 0.263 257 E C 0.961 177.600 176.600 0.064 0.000 1.073 257 E CA 0.809 57.252 56.400 0.071 0.000 0.894 257 E CB 1.220 30.949 29.700 0.049 0.000 1.008 257 E HN 0.860 nan 8.360 nan 0.000 0.420 258 G N 1.786 110.619 108.800 0.055 0.000 4.386 258 G HA2 0.228 4.187 3.960 -0.002 0.000 0.185 258 G HA3 0.228 4.187 3.960 -0.002 0.000 0.185 258 G C 0.257 175.178 174.900 0.036 0.000 1.725 258 G CA 0.085 45.209 45.100 0.040 0.000 0.941 258 G HN 1.125 nan 8.290 nan 0.000 0.315 270 N N 3.496 122.209 118.700 0.021 0.000 2.426 270 N HA 0.477 5.216 4.740 -0.002 0.000 0.275 270 N C -2.552 172.972 175.510 0.022 0.000 1.019 270 N CA -1.384 51.678 53.050 0.020 0.000 0.941 270 N CB 1.814 40.311 38.487 0.017 0.000 1.123 270 N HN 0.396 nan 8.380 nan 0.000 0.486 271 P HA 0.080 nan 4.420 nan 0.000 0.225 271 P C 0.728 178.038 177.300 0.016 0.000 1.813 271 P CA -0.144 62.971 63.100 0.024 0.000 1.013 271 P CB -0.541 31.175 31.700 0.027 0.000 1.961 272 T N -2.139 112.423 114.554 0.014 0.000 3.023 272 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 272 T C 1.764 176.465 174.700 0.001 0.000 1.093 272 T CA 0.901 63.006 62.100 0.008 0.000 1.129 272 T CB -0.272 68.603 68.868 0.011 0.000 0.899 272 T HN 0.110 nan 8.240 nan 0.000 0.491 273 A N 1.674 124.496 122.820 0.003 0.000 1.898 273 A HA 0.119 4.437 4.320 -0.002 0.000 0.214 273 A C 2.681 180.259 177.584 -0.010 0.000 1.183 273 A CA 1.469 53.502 52.037 -0.006 0.000 0.622 273 A CB -0.970 18.029 19.000 -0.002 0.000 0.824 273 A HN 0.495 nan 8.150 nan 0.000 0.444 274 S N 0.010 115.712 115.700 0.004 0.000 2.370 274 S HA -0.185 4.284 4.470 -0.002 0.000 0.226 274 S C 1.806 176.407 174.600 0.003 0.000 1.033 274 S CA 1.637 59.843 58.200 0.010 0.000 1.011 274 S CB -0.321 62.891 63.200 0.020 0.000 0.852 274 S HN 0.698 nan 8.310 nan 0.000 0.457 275 E N 0.658 120.857 120.200 -0.002 0.000 2.110 275 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 275 E C 2.270 178.852 176.600 -0.031 0.000 0.988 275 E CA 0.774 57.169 56.400 -0.009 0.000 0.804 275 E CB -0.108 29.589 29.700 -0.005 0.000 0.745 275 E HN 0.372 nan 8.360 nan 0.000 0.458 276 R N 1.023 121.493 120.500 -0.049 0.000 2.075 276 R HA -0.109 4.229 4.340 -0.002 0.000 0.232 276 R C 2.263 178.497 176.300 -0.110 0.000 1.126 276 R CA 0.975 57.010 56.100 -0.109 0.000 0.963 276 R CB -0.169 30.054 30.300 -0.128 0.000 0.858 276 R HN 0.121 nan 8.270 nan 0.000 0.435 277 I N 0.446 120.980 120.570 -0.060 0.000 2.151 277 I HA -0.312 3.856 4.170 -0.002 0.000 0.243 277 I C 2.206 178.323 176.117 0.000 0.000 1.080 277 I CA 1.378 62.662 61.300 -0.026 0.000 1.339 277 I CB -0.209 37.799 38.000 0.013 0.000 1.039 277 I HN 0.075 nan 8.210 nan 0.000 0.409 278 V N -0.318 119.600 119.914 0.006 0.000 2.295 278 V HA -0.316 3.803 4.120 -0.002 0.000 0.246 278 V C 2.553 178.651 176.094 0.007 0.000 1.049 278 V CA 2.212 64.522 62.300 0.016 0.000 1.024 278 V CB -0.715 31.116 31.823 0.015 0.000 0.648 278 V HN 0.437 nan 8.190 nan 0.000 0.447 279 S N -0.437 115.251 115.700 -0.021 0.000 2.370 279 S HA -0.157 4.312 4.470 -0.002 0.000 0.226 279 S C 1.882 176.479 174.600 -0.004 0.000 1.033 279 S CA 1.784 59.968 58.200 -0.025 0.000 1.011 279 S CB -0.307 62.846 63.200 -0.079 0.000 0.852 279 S HN 0.514 nan 8.310 nan 0.000 0.457 280 L N 0.709 121.905 121.223 -0.045 0.000 2.179 280 L HA 0.058 4.397 4.340 -0.002 0.000 0.208 280 L C 2.822 179.759 176.870 0.110 0.000 1.096 280 L CA 0.886 55.736 54.840 0.017 0.000 0.779 280 L CB -0.601 41.410 42.059 -0.080 0.000 0.922 280 L HN 0.368 nan 8.230 nan 0.000 0.443 281 A N 0.313 123.174 122.820 0.069 0.000 1.978 281 A HA -0.214 4.104 4.320 -0.002 0.000 0.220 281 A C 2.371 179.996 177.584 0.067 0.000 1.170 281 A CA 1.416 53.499 52.037 0.076 0.000 0.636 281 A CB -0.435 18.605 19.000 0.066 0.000 0.810 281 A HN 0.319 nan 8.150 nan 0.000 0.448 282 R N -2.322 118.219 120.500 0.068 0.000 2.081 282 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 282 R C 2.140 178.479 176.300 0.064 0.000 1.131 282 R CA 1.770 57.902 56.100 0.054 0.000 0.960 282 R CB -0.493 29.841 30.300 0.057 0.000 0.856 282 R HN 0.688 nan 8.270 nan 0.000 0.436 283 Y N 1.023 121.333 120.300 0.017 0.000 2.163 283 Y HA -0.219 4.329 4.550 -0.002 0.000 0.288 283 Y C 2.148 178.068 175.900 0.033 0.000 1.136 283 Y CA 1.377 59.502 58.100 0.041 0.000 1.147 283 Y CB -0.192 38.319 38.460 0.086 0.000 0.987 283 Y HN -0.234 nan 8.280 nan 0.000 0.509 284 V N 1.811 121.786 119.914 0.101 0.000 2.343 284 V HA -0.334 3.784 4.120 -0.002 0.000 0.247 284 V C 2.371 178.414 176.094 -0.085 0.000 1.051 284 V CA 2.413 64.722 62.300 0.016 0.000 1.036 284 V CB -0.890 30.980 31.823 0.079 0.000 0.654 284 V HN 0.503 nan 8.190 nan 0.000 0.451 285 R N 1.556 122.018 120.500 -0.064 0.000 2.148 285 R HA 0.014 4.353 4.340 -0.002 0.000 0.227 285 R C 2.135 178.353 176.300 -0.137 0.000 1.103 285 R CA 1.439 57.483 56.100 -0.093 0.000 0.983 285 R CB -0.692 29.570 30.300 -0.064 0.000 0.874 285 R HN 0.373 nan 8.270 nan 0.000 0.451 286 A N 1.963 124.679 122.820 -0.174 0.000 1.969 286 A HA -0.005 4.313 4.320 -0.002 0.000 0.218 286 A C 2.219 179.666 177.584 -0.228 0.000 1.169 286 A CA 0.983 52.907 52.037 -0.189 0.000 0.635 286 A CB -0.443 18.417 19.000 -0.232 0.000 0.810 286 A HN 0.322 nan 8.150 nan 0.000 0.445 287 L N 0.336 121.363 121.223 -0.327 0.000 2.275 287 L HA -0.141 4.198 4.340 -0.002 0.000 0.215 287 L C 2.830 179.434 176.870 -0.443 0.000 1.119 287 L CA 1.529 56.142 54.840 -0.379 0.000 0.790 287 L CB -0.909 40.939 42.059 -0.353 0.000 0.919 287 L HN 0.671 nan 8.230 nan 0.000 0.443 288 T N -4.770 109.596 114.554 -0.313 0.000 2.881 288 T HA -0.247 4.101 4.350 -0.002 0.000 0.270 288 T C 1.899 176.495 174.700 -0.173 0.000 1.068 288 T CA 1.000 62.951 62.100 -0.248 0.000 1.131 288 T CB -0.433 68.318 68.868 -0.195 0.000 0.871 288 T HN 0.345 nan 8.240 nan 0.000 0.479 289 H N 0.718 119.661 119.070 -0.212 0.000 2.389 289 H HA 0.048 4.603 4.556 -0.003 0.000 0.299 289 H C 2.305 177.563 175.328 -0.117 0.000 1.081 289 H CA 1.503 57.462 56.048 -0.148 0.000 1.345 289 H CB -0.104 29.566 29.762 -0.154 0.000 1.393 289 H HN 0.309 nan 8.280 nan 0.000 0.520 290 V N 0.802 120.655 119.914 -0.102 0.000 2.358 290 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 290 V C 2.904 178.869 176.094 -0.214 0.000 1.047 290 V CA 1.529 63.738 62.300 -0.151 0.000 1.035 290 V CB -1.057 30.615 31.823 -0.252 0.000 0.658 290 V HN 0.467 nan 8.190 nan 0.000 0.452 291 A N -0.592 121.976 122.820 -0.419 0.000 1.930 291 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 291 A C 2.011 179.483 177.584 -0.187 0.000 1.175 291 A CA 1.605 53.435 52.037 -0.345 0.000 0.627 291 A CB -0.644 18.000 19.000 -0.594 0.000 0.815 291 A HN 0.457 nan 8.150 nan 0.000 0.443 292 F N 0.254 120.049 119.950 -0.259 0.000 2.206 292 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 292 F C 2.397 178.111 175.800 -0.144 0.000 1.090 292 F CA 1.478 59.354 58.000 -0.207 0.000 1.323 292 F CB -0.290 38.530 39.000 -0.300 0.000 1.028 292 F HN 0.296 nan 8.300 nan 0.000 0.492 293 E N -0.120 120.102 120.200 0.037 0.000 2.204 293 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 293 E C 1.501 178.101 176.600 0.000 0.000 0.989 293 E CA 0.728 57.148 56.400 0.033 0.000 0.824 293 E CB -0.228 29.509 29.700 0.061 0.000 0.756 293 E HN 0.358 nan 8.360 nan 0.000 0.477 294 N N 0.447 119.133 118.700 -0.024 0.000 2.512 294 N HA -0.084 4.654 4.740 -0.002 0.000 0.183 294 N C 1.706 177.196 175.510 -0.032 0.000 1.073 294 N CA 0.316 53.350 53.050 -0.025 0.000 0.911 294 N CB 0.007 38.490 38.487 -0.007 0.000 0.964 294 N HN 0.009 nan 8.380 nan 0.000 0.447 295 V N 1.232 121.114 119.914 -0.054 0.000 2.287 295 V HA -0.149 3.969 4.120 -0.002 0.000 0.248 295 V C 1.429 177.513 176.094 -0.018 0.000 1.053 295 V CA 1.556 63.821 62.300 -0.058 0.000 1.027 295 V CB -0.767 30.993 31.823 -0.105 0.000 0.646 295 V HN 0.300 nan 8.190 nan 0.000 0.447 296 A N 0.753 123.575 122.820 0.004 0.000 3.077 296 A HA 0.393 4.711 4.320 -0.002 0.000 0.255 296 A C 0.323 177.946 177.584 0.065 0.000 1.728 296 A CA -0.088 51.971 52.037 0.037 0.000 1.383 296 A CB -1.021 18.011 19.000 0.054 0.000 1.097 296 A HN 0.489 nan 8.150 nan 0.000 0.634 297 L N 0.442 121.688 121.223 0.039 0.000 2.452 297 L HA 0.119 4.458 4.340 -0.002 0.000 0.267 297 L C 0.076 177.041 176.870 0.157 0.000 1.188 297 L CA -0.627 54.235 54.840 0.036 0.000 0.821 297 L CB 0.347 42.414 42.059 0.014 0.000 1.102 297 L HN 0.541 nan 8.230 nan 0.000 0.470 298 W N 3.115 124.361 121.300 -0.089 0.000 2.266 298 W HA 0.224 4.882 4.660 -0.003 0.000 0.317 298 W C 1.034 177.470 176.519 -0.139 0.000 1.310 298 W CA -0.428 56.782 57.345 -0.226 0.000 1.207 298 W CB -0.600 28.758 29.460 -0.170 0.000 1.199 298 W HN 0.604 nan 8.180 nan 0.000 0.544 299 H N 1.187 120.375 119.070 0.197 0.000 1.452 299 H HA -0.302 4.253 4.556 -0.001 0.000 0.090 299 H C 0.979 176.365 175.328 0.096 0.000 1.001 299 H CA 1.817 57.933 56.048 0.112 0.000 1.901 299 H CB -1.050 28.772 29.762 0.101 0.000 2.257 299 H HN 0.308 nan 8.280 nan 0.000 0.961 300 E N 2.831 123.177 120.200 0.244 0.000 2.511 300 E HA 0.116 4.464 4.350 -0.002 0.000 0.196 300 E C 0.411 177.078 176.600 0.113 0.000 1.066 300 E CA 1.004 57.485 56.400 0.135 0.000 0.871 300 E CB 0.081 29.837 29.700 0.093 0.000 0.863 300 E HN 0.469 nan 8.360 nan 0.000 0.520 301 R N -1.607 118.976 120.500 0.138 0.000 4.605 301 R HA 0.108 4.447 4.340 -0.002 0.000 0.242 301 R C -2.121 174.229 176.300 0.083 0.000 0.928 301 R CA -0.391 55.762 56.100 0.088 0.000 0.997 301 R CB -0.844 29.486 30.300 0.050 0.000 1.359 301 R HN -0.014 nan 8.270 nan 0.000 0.578 302 D N 0.497 120.892 120.400 -0.008 0.000 2.523 302 D HA 0.439 5.077 4.640 -0.002 0.000 0.236 302 D C -0.333 175.901 176.300 -0.110 0.000 1.094 302 D CA -1.053 52.884 54.000 -0.104 0.000 0.942 302 D CB 1.232 41.820 40.800 -0.353 0.000 1.447 302 D HN 0.452 nan 8.370 nan 0.000 0.479 303 L N 0.637 121.787 121.223 -0.121 0.000 2.629 303 L HA 0.187 4.525 4.340 -0.002 0.000 0.230 303 L C 1.598 178.409 176.870 -0.099 0.000 1.151 303 L CA 0.757 55.546 54.840 -0.085 0.000 0.924 303 L CB -0.816 41.203 42.059 -0.068 0.000 1.137 303 L HN 0.758 nan 8.230 nan 0.000 0.457 304 T N -3.625 110.841 114.554 -0.147 0.000 3.113 304 T HA -0.097 4.252 4.350 -0.002 0.000 0.263 304 T C 1.628 176.283 174.700 -0.075 0.000 1.143 304 T CA 0.896 62.919 62.100 -0.129 0.000 1.090 304 T CB -0.608 68.149 68.868 -0.185 0.000 0.922 304 T HN 0.571 nan 8.240 nan 0.000 0.521 305 N N 1.061 119.719 118.700 -0.069 0.000 2.376 305 N HA -0.038 4.701 4.740 -0.002 0.000 0.177 305 N C 1.951 177.437 175.510 -0.039 0.000 1.024 305 N CA 1.006 54.025 53.050 -0.053 0.000 0.893 305 N CB -0.491 37.952 38.487 -0.073 0.000 0.980 305 N HN 0.400 nan 8.380 nan 0.000 0.439 306 S N 1.155 116.840 115.700 -0.026 0.000 2.349 306 S HA -0.032 4.437 4.470 -0.002 0.000 0.216 306 S C 2.136 176.753 174.600 0.028 0.000 1.033 306 S CA 1.670 59.874 58.200 0.006 0.000 1.021 306 S CB -0.680 62.518 63.200 -0.003 0.000 0.968 306 S HN 0.549 nan 8.310 nan 0.000 0.426 307 A N 2.464 125.297 122.820 0.022 0.000 1.883 307 A HA -0.204 4.114 4.320 -0.002 0.000 0.217 307 A C 1.764 179.382 177.584 0.056 0.000 1.186 307 A CA 2.368 54.428 52.037 0.039 0.000 0.624 307 A CB -1.239 17.777 19.000 0.027 0.000 0.822 307 A HN 0.847 nan 8.150 nan 0.000 0.444 308 N N -0.294 118.444 118.700 0.063 0.000 2.354 308 N HA -0.086 4.652 4.740 -0.002 0.000 0.179 308 N C 1.266 176.867 175.510 0.152 0.000 1.021 308 N CA 1.540 54.662 53.050 0.120 0.000 0.887 308 N CB -0.530 38.029 38.487 0.120 0.000 0.974 308 N HN 0.651 nan 8.380 nan 0.000 0.437 309 E N 0.177 120.385 120.200 0.012 0.000 2.106 309 E HA -0.004 4.344 4.350 -0.002 0.000 0.192 309 E C 1.881 178.305 176.600 -0.293 0.000 0.984 309 E CA 0.442 56.631 56.400 -0.352 0.000 0.806 309 E CB -0.043 29.361 29.700 -0.492 0.000 0.750 309 E HN 0.379 nan 8.360 nan 0.000 0.458 310 R N 0.339 120.853 120.500 0.024 0.000 2.105 310 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 310 R C 2.254 178.591 176.300 0.062 0.000 1.135 310 R CA 1.122 57.315 56.100 0.155 0.000 0.967 310 R CB -0.101 30.279 30.300 0.133 0.000 0.861 310 R HN 0.076 nan 8.270 nan 0.000 0.442 311 V N 0.437 120.374 119.914 0.037 0.000 2.300 311 V HA -0.189 3.929 4.120 -0.002 0.000 0.241 311 V C 2.191 178.302 176.094 0.028 0.000 1.034 311 V CA 1.584 63.922 62.300 0.064 0.000 1.021 311 V CB -0.800 31.101 31.823 0.130 0.000 0.662 311 V HN 0.576 nan 8.190 nan 0.000 0.458 312 W N 0.758 122.002 121.300 -0.094 0.000 2.388 312 W HA -0.053 4.606 4.660 -0.003 0.000 0.294 312 W C 1.917 178.297 176.519 -0.231 0.000 1.212 312 W CA 0.979 58.241 57.345 -0.139 0.000 1.271 312 W CB -0.903 28.477 29.460 -0.135 0.000 1.126 312 W HN 0.218 nan 8.180 nan 0.000 0.535 313 I N 2.183 122.162 120.570 -0.985 0.000 2.113 313 I HA -0.232 3.937 4.170 -0.002 0.000 0.238 313 I C -0.245 175.424 176.117 -0.746 0.000 1.070 313 I CA 1.642 62.247 61.300 -1.158 0.000 1.332 313 I CB -2.161 34.894 38.000 -1.575 0.000 1.044 313 I HN -0.161 nan 8.210 nan 0.000 0.402 314 P HA -0.173 nan 4.420 nan 0.000 0.215 314 P C 1.276 178.234 177.300 -0.571 0.000 1.153 314 P CA 1.586 64.152 63.100 -0.890 0.000 0.853 314 P CB -0.088 31.308 31.700 -0.508 0.000 0.788 315 E N -0.400 119.520 120.200 -0.467 0.000 2.106 315 E HA -0.088 4.260 4.350 -0.002 0.000 0.192 315 E C 2.151 178.416 176.600 -0.559 0.000 0.984 315 E CA 1.068 56.994 56.400 -0.789 0.000 0.806 315 E CB -0.523 28.838 29.700 -0.565 0.000 0.750 315 E HN 0.153 nan 8.360 nan 0.000 0.458 316 A N 1.220 123.945 122.820 -0.159 0.000 1.898 316 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 316 A C 2.178 179.735 177.584 -0.046 0.000 1.181 316 A CA 0.994 53.041 52.037 0.017 0.000 0.620 316 A CB -0.548 18.599 19.000 0.245 0.000 0.819 316 A HN 0.120 nan 8.150 nan 0.000 0.442 317 L N -0.893 120.246 121.223 -0.140 0.000 2.093 317 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 317 L C 2.474 179.313 176.870 -0.052 0.000 1.085 317 L CA 0.803 55.595 54.840 -0.080 0.000 0.755 317 L CB -0.373 41.612 42.059 -0.124 0.000 0.904 317 L HN 0.352 nan 8.230 nan 0.000 0.435 318 L N -0.770 120.370 121.223 -0.140 0.000 2.156 318 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 318 L C 2.808 179.731 176.870 0.088 0.000 1.095 318 L CA 0.941 55.776 54.840 -0.008 0.000 0.770 318 L CB -0.608 41.458 42.059 0.011 0.000 0.914 318 L HN 0.205 nan 8.230 nan 0.000 0.439 319 A N -0.110 122.718 122.820 0.014 0.000 1.877 319 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 319 A C 2.294 179.936 177.584 0.096 0.000 1.186 319 A CA 1.447 53.593 52.037 0.182 0.000 0.620 319 A CB -0.715 18.420 19.000 0.226 0.000 0.822 319 A HN 0.356 nan 8.150 nan 0.000 0.443 320 L N -0.475 120.786 121.223 0.063 0.000 2.056 320 L HA -0.195 4.143 4.340 -0.002 0.000 0.207 320 L C 2.344 179.222 176.870 0.013 0.000 1.078 320 L CA 2.367 57.236 54.840 0.048 0.000 0.749 320 L CB -0.472 41.623 42.059 0.059 0.000 0.901 320 L HN 0.527 nan 8.230 nan 0.000 0.433 321 D N -0.147 120.271 120.400 0.029 0.000 2.123 321 D HA -0.304 4.334 4.640 -0.002 0.000 0.196 321 D C 1.988 178.292 176.300 0.006 0.000 0.992 321 D CA 1.577 55.589 54.000 0.020 0.000 0.833 321 D CB 0.127 40.961 40.800 0.057 0.000 0.954 321 D HN 0.263 nan 8.370 nan 0.000 0.455 322 E N 0.114 120.337 120.200 0.038 0.000 2.085 322 E HA -0.143 4.205 4.350 -0.002 0.000 0.194 322 E C 2.203 178.775 176.600 -0.047 0.000 0.994 322 E CA 1.119 57.533 56.400 0.023 0.000 0.801 322 E CB -0.485 29.248 29.700 0.055 0.000 0.743 322 E HN 0.494 nan 8.360 nan 0.000 0.453 323 I N 0.004 120.537 120.570 -0.062 0.000 2.127 323 I HA -0.303 3.865 4.170 -0.002 0.000 0.241 323 I C 2.369 178.331 176.117 -0.257 0.000 1.075 323 I CA 1.166 62.394 61.300 -0.120 0.000 1.334 323 I CB -0.312 37.652 38.000 -0.060 0.000 1.040 323 I HN 0.168 nan 8.210 nan 0.000 0.405 324 L N -0.178 120.874 121.223 -0.284 0.000 2.083 324 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 324 L C 2.624 179.346 176.870 -0.246 0.000 1.083 324 L CA 1.463 56.062 54.840 -0.401 0.000 0.752 324 L CB -0.845 41.064 42.059 -0.251 0.000 0.899 324 L HN 0.255 nan 8.230 nan 0.000 0.433 325 T N -1.102 113.371 114.554 -0.135 0.000 2.708 325 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 325 T C 2.158 176.811 174.700 -0.079 0.000 1.037 325 T CA 1.720 63.773 62.100 -0.078 0.000 1.146 325 T CB -0.101 68.748 68.868 -0.032 0.000 0.865 325 T HN 0.252 nan 8.240 nan 0.000 0.435 326 S N 1.171 116.819 115.700 -0.087 0.000 2.368 326 S HA -0.004 4.465 4.470 -0.002 0.000 0.225 326 S C 2.535 177.086 174.600 -0.082 0.000 1.030 326 S CA 0.932 59.092 58.200 -0.067 0.000 0.999 326 S CB -0.472 62.690 63.200 -0.063 0.000 0.844 326 S HN 0.578 nan 8.310 nan 0.000 0.459 327 A N 1.349 124.076 122.820 -0.155 0.000 1.898 327 A HA 0.062 4.380 4.320 -0.002 0.000 0.216 327 A C 2.088 179.621 177.584 -0.085 0.000 1.181 327 A CA 0.919 52.871 52.037 -0.141 0.000 0.620 327 A CB -0.701 18.071 19.000 -0.380 0.000 0.819 327 A HN 0.444 nan 8.150 nan 0.000 0.442 328 L N -0.886 120.272 121.223 -0.107 0.000 2.046 328 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 328 L C 2.798 179.652 176.870 -0.027 0.000 1.077 328 L CA 2.065 56.873 54.840 -0.054 0.000 0.747 328 L CB -0.377 41.651 42.059 -0.053 0.000 0.896 328 L HN 0.523 nan 8.230 nan 0.000 0.432 329 R N -0.835 119.649 120.500 -0.027 0.000 2.081 329 R HA -0.145 4.193 4.340 -0.002 0.000 0.235 329 R C 2.121 178.424 176.300 0.004 0.000 1.131 329 R CA 1.556 57.651 56.100 -0.008 0.000 0.960 329 R CB -0.175 30.120 30.300 -0.007 0.000 0.856 329 R HN 0.201 nan 8.270 nan 0.000 0.436 330 V N 1.173 121.088 119.914 0.001 0.000 2.295 330 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 330 V C 2.349 178.458 176.094 0.025 0.000 1.049 330 V CA 1.842 64.153 62.300 0.018 0.000 1.024 330 V CB -0.419 31.415 31.823 0.019 0.000 0.648 330 V HN 0.337 nan 8.190 nan 0.000 0.447 331 L N -0.557 120.673 121.223 0.013 0.000 2.017 331 L HA -0.204 4.134 4.340 -0.002 0.000 0.208 331 L C 2.591 179.461 176.870 -0.000 0.000 1.073 331 L CA 1.774 56.613 54.840 -0.000 0.000 0.745 331 L CB -0.619 41.425 42.059 -0.025 0.000 0.894 331 L HN 0.250 nan 8.230 nan 0.000 0.432 332 K N -0.181 120.221 120.400 0.003 0.000 2.211 332 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 332 K C 1.282 177.903 176.600 0.035 0.000 1.047 332 K CA 1.055 57.350 56.287 0.013 0.000 0.935 332 K CB -0.097 32.409 32.500 0.011 0.000 0.728 332 K HN 0.388 nan 8.250 nan 0.000 0.452 333 N N 0.703 119.429 118.700 0.042 0.000 2.205 333 N HA 0.012 4.750 4.740 -0.002 0.000 0.201 333 N C -0.006 175.557 175.510 0.089 0.000 1.128 333 N CA 0.114 53.201 53.050 0.061 0.000 0.867 333 N CB 0.711 39.226 38.487 0.046 0.000 0.996 333 N HN -0.037 nan 8.380 nan 0.000 0.503 334 V N 0.029 119.995 119.914 0.087 0.000 2.872 334 V HA 0.056 4.175 4.120 -0.002 0.000 0.307 334 V C -0.062 176.131 176.094 0.166 0.000 1.072 334 V CA -0.469 61.899 62.300 0.112 0.000 1.148 334 V CB 0.004 31.884 31.823 0.095 0.000 0.954 334 V HN 0.091 nan 8.190 nan 0.000 0.490 335 Y N 4.664 124.991 120.300 0.045 0.000 2.335 335 Y HA 0.599 5.147 4.550 -0.002 0.000 0.339 335 Y C -0.075 175.847 175.900 0.037 0.000 0.987 335 Y CA -1.773 56.354 58.100 0.045 0.000 1.140 335 Y CB 0.964 39.447 38.460 0.038 0.000 1.173 335 Y HN 0.588 nan 8.280 nan 0.000 0.486 336 I N 6.376 126.611 120.570 -0.559 0.000 2.304 336 I HA 0.114 4.282 4.170 -0.002 0.000 0.291 336 I C -0.174 175.466 176.117 -0.795 0.000 1.018 336 I CA -0.287 60.709 61.300 -0.508 0.000 1.260 336 I CB 0.974 38.749 38.000 -0.374 0.000 1.390 336 I HN 0.605 nan 8.210 nan 0.000 0.475 337 D N 6.758 126.825 120.400 -0.556 0.000 2.479 337 D HA 0.138 4.777 4.640 -0.002 0.000 0.218 337 D C 1.053 177.260 176.300 -0.155 0.000 1.131 337 D CA -0.153 53.632 54.000 -0.359 0.000 0.916 337 D CB 0.844 41.606 40.800 -0.065 0.000 1.022 337 D HN 0.472 nan 8.370 nan 0.000 0.515 338 E N 1.899 122.028 120.200 -0.118 0.000 2.204 338 E HA -0.175 4.173 4.350 -0.002 0.000 0.194 338 E C 1.768 178.370 176.600 0.003 0.000 0.989 338 E CA 1.115 57.494 56.400 -0.034 0.000 0.824 338 E CB 0.335 30.047 29.700 0.021 0.000 0.756 338 E HN 0.677 nan 8.360 nan 0.000 0.477 339 E N 1.989 122.202 120.200 0.021 0.000 2.046 339 E HA -0.145 4.203 4.350 -0.002 0.000 0.190 339 E C 1.894 178.512 176.600 0.031 0.000 0.982 339 E CA 0.978 57.400 56.400 0.038 0.000 0.800 339 E CB -0.537 29.198 29.700 0.057 0.000 0.756 339 E HN 0.158 nan 8.360 nan 0.000 0.449 340 R N -0.558 119.961 120.500 0.032 0.000 2.090 340 R HA 0.131 4.469 4.340 -0.002 0.000 0.228 340 R C 2.591 178.897 176.300 0.011 0.000 1.110 340 R CA 1.191 57.311 56.100 0.033 0.000 0.973 340 R CB -0.417 29.915 30.300 0.052 0.000 0.869 340 R HN 0.421 nan 8.270 nan 0.000 0.440 341 I N 0.423 120.987 120.570 -0.011 0.000 2.208 341 I HA -0.288 3.880 4.170 -0.002 0.000 0.245 341 I C 2.059 178.162 176.117 -0.025 0.000 1.097 341 I CA 1.512 62.797 61.300 -0.025 0.000 1.363 341 I CB -0.357 37.618 38.000 -0.042 0.000 1.051 341 I HN 0.172 nan 8.210 nan 0.000 0.413 342 T N 0.026 114.577 114.554 -0.006 0.000 2.777 342 T HA -0.213 4.136 4.350 -0.002 0.000 0.266 342 T C 1.733 176.424 174.700 -0.015 0.000 1.040 342 T CA 1.659 63.760 62.100 0.001 0.000 1.141 342 T CB -0.304 68.578 68.868 0.024 0.000 0.868 342 T HN 0.561 nan 8.240 nan 0.000 0.444 343 E N 1.430 121.629 120.200 -0.003 0.000 2.153 343 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 343 E C 1.863 178.443 176.600 -0.033 0.000 0.988 343 E CA 1.223 57.623 56.400 0.001 0.000 0.811 343 E CB -0.145 29.571 29.700 0.027 0.000 0.746 343 E HN 0.315 nan 8.360 nan 0.000 0.466 344 N N 0.678 119.343 118.700 -0.057 0.000 2.171 344 N HA -0.107 4.632 4.740 -0.002 0.000 0.184 344 N C 1.837 177.116 175.510 -0.384 0.000 1.021 344 N CA 0.970 53.929 53.050 -0.152 0.000 0.854 344 N CB -0.410 38.045 38.487 -0.053 0.000 0.994 344 N HN 0.217 nan 8.380 nan 0.000 0.426 345 L N 1.793 122.855 121.223 -0.268 0.000 1.994 345 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 345 L C 2.074 178.798 176.870 -0.242 0.000 1.071 345 L CA 1.740 56.408 54.840 -0.286 0.000 0.745 345 L CB -0.777 41.196 42.059 -0.143 0.000 0.892 345 L HN 0.020 nan 8.230 nan 0.000 0.431 346 Q N -0.015 119.705 119.800 -0.132 0.000 2.096 346 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 346 Q C 2.318 178.267 176.000 -0.086 0.000 0.982 346 Q CA 1.425 57.186 55.803 -0.071 0.000 0.850 346 Q CB -0.488 28.241 28.738 -0.014 0.000 0.901 346 Q HN 0.451 nan 8.270 nan 0.000 0.422 347 K N 0.324 120.649 120.400 -0.124 0.000 2.057 347 K HA -0.038 4.280 4.320 -0.002 0.000 0.207 347 K C 1.833 178.382 176.600 -0.085 0.000 1.049 347 K CA 1.255 57.509 56.287 -0.055 0.000 0.931 347 K CB -0.119 32.363 32.500 -0.030 0.000 0.714 347 K HN 0.152 nan 8.250 nan 0.000 0.440 348 A N 1.150 123.645 122.820 -0.543 0.000 2.014 348 A HA -0.047 4.271 4.320 -0.002 0.000 0.218 348 A C 2.297 179.871 177.584 -0.017 0.000 1.163 348 A CA 0.656 52.413 52.037 -0.466 0.000 0.652 348 A CB -0.406 17.944 19.000 -1.083 0.000 0.808 348 A HN 0.270 nan 8.150 nan 0.000 0.449 349 L N -0.299 120.847 121.223 -0.128 0.000 2.010 349 L HA -0.213 4.126 4.340 -0.002 0.000 0.219 349 L C -0.441 176.379 176.870 -0.082 0.000 1.077 349 L CA 2.140 56.901 54.840 -0.132 0.000 0.773 349 L CB -1.312 40.646 42.059 -0.168 0.000 0.892 349 L HN 0.254 nan 8.230 nan 0.000 0.436 350 P HA -0.199 nan 4.420 nan 0.000 0.217 350 P C 0.830 178.027 177.300 -0.172 0.000 1.148 350 P CA 1.631 64.616 63.100 -0.191 0.000 0.828 350 P CB -0.064 31.404 31.700 -0.388 0.000 0.783 351 Y N -1.140 119.189 120.300 0.048 0.000 2.503 351 Y HA 0.151 4.700 4.550 -0.002 0.000 0.278 351 Y C 1.977 177.923 175.900 0.076 0.000 1.111 351 Y CA 0.122 58.274 58.100 0.087 0.000 1.270 351 Y CB -0.634 37.922 38.460 0.159 0.000 1.063 351 Y HN -0.046 nan 8.280 nan 0.000 0.548 352 I N -2.506 118.175 120.570 0.184 0.000 3.904 352 I HA 0.197 4.365 4.170 -0.002 0.000 0.333 352 I C 0.234 176.397 176.117 0.078 0.000 1.361 352 I CA 0.481 61.852 61.300 0.118 0.000 1.116 352 I CB -0.146 37.890 38.000 0.059 0.000 1.028 352 I HN 0.058 nan 8.210 nan 0.000 0.398 353 L N 0.401 121.669 121.223 0.075 0.000 2.818 353 L HA 0.239 4.578 4.340 -0.002 0.000 0.243 353 L C 1.818 178.711 176.870 0.039 0.000 1.185 353 L CA -0.052 54.852 54.840 0.106 0.000 0.988 353 L CB -0.045 41.973 42.059 -0.068 0.000 1.292 353 L HN 0.120 nan 8.230 nan 0.000 0.519 354 T N -0.056 114.551 114.554 0.088 0.000 2.685 354 T HA -0.275 4.073 4.350 -0.002 0.000 0.268 354 T C 1.772 176.473 174.700 0.002 0.000 1.034 354 T CA 1.804 63.969 62.100 0.108 0.000 1.149 354 T CB -0.031 68.887 68.868 0.082 0.000 0.860 354 T HN 0.392 nan 8.240 nan 0.000 0.449 355 E N -0.285 119.842 120.200 -0.122 0.000 2.118 355 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 355 E C 1.884 178.274 176.600 -0.350 0.000 0.992 355 E CA 1.047 57.286 56.400 -0.268 0.000 0.804 355 E CB -0.169 29.244 29.700 -0.478 0.000 0.741 355 E HN 0.598 nan 8.360 nan 0.000 0.458 356 F N 0.038 119.882 119.950 -0.178 0.000 2.146 356 F HA -0.174 4.351 4.527 -0.002 0.000 0.298 356 F C 2.525 178.220 175.800 -0.175 0.000 1.096 356 F CA 1.108 58.984 58.000 -0.207 0.000 1.275 356 F CB -0.361 38.460 39.000 -0.298 0.000 1.008 356 F HN 0.120 nan 8.300 nan 0.000 0.480 357 H N -0.397 118.753 119.070 0.133 0.000 2.357 357 H HA -0.144 4.411 4.556 -0.002 0.000 0.301 357 H C 2.278 177.623 175.328 0.028 0.000 1.082 357 H CA 1.641 57.728 56.048 0.065 0.000 1.342 357 H CB -0.858 28.930 29.762 0.042 0.000 1.389 357 H HN 0.312 nan 8.280 nan 0.000 0.511 358 M N 1.041 120.706 119.600 0.108 0.000 2.086 358 M HA -0.194 4.284 4.480 -0.002 0.000 0.261 358 M C 1.535 177.845 176.300 0.017 0.000 1.067 358 M CA 1.758 57.083 55.300 0.043 0.000 1.116 358 M CB -0.140 32.462 32.600 0.003 0.000 1.348 358 M HN 0.220 nan 8.290 nan 0.000 0.407 359 N N -0.413 118.280 118.700 -0.013 0.000 2.166 359 N HA -0.187 4.552 4.740 -0.002 0.000 0.186 359 N C 1.905 177.429 175.510 0.023 0.000 1.019 359 N CA 1.069 54.111 53.050 -0.013 0.000 0.856 359 N CB -0.226 38.232 38.487 -0.048 0.000 0.993 359 N HN 0.390 nan 8.380 nan 0.000 0.426 360 R N 1.056 121.589 120.500 0.054 0.000 2.081 360 R HA -0.017 4.321 4.340 -0.002 0.000 0.235 360 R C 2.102 178.429 176.300 0.045 0.000 1.131 360 R CA 1.146 57.282 56.100 0.060 0.000 0.960 360 R CB -0.019 30.333 30.300 0.087 0.000 0.856 360 R HN 0.241 nan 8.270 nan 0.000 0.436 361 M N -0.178 119.450 119.600 0.047 0.000 2.213 361 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 361 M C 2.015 178.327 176.300 0.020 0.000 1.062 361 M CA 1.443 56.762 55.300 0.032 0.000 1.105 361 M CB -0.118 32.501 32.600 0.031 0.000 1.385 361 M HN 0.169 nan 8.290 nan 0.000 0.417 362 I N -0.080 120.500 120.570 0.016 0.000 2.286 362 I HA -0.227 3.941 4.170 -0.002 0.000 0.245 362 I C 2.422 178.545 176.117 0.010 0.000 1.104 362 I CA 1.053 62.358 61.300 0.009 0.000 1.397 362 I CB -0.377 37.624 38.000 0.002 0.000 1.072 362 I HN 0.204 nan 8.210 nan 0.000 0.417 363 K N 0.992 121.401 120.400 0.013 0.000 2.097 363 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 363 K C 1.561 178.168 176.600 0.013 0.000 1.049 363 K CA 1.370 57.666 56.287 0.014 0.000 0.933 363 K CB -0.210 32.301 32.500 0.018 0.000 0.717 363 K HN 0.440 nan 8.250 nan 0.000 0.442 364 E N -0.655 119.554 120.200 0.015 0.000 2.512 364 E HA -0.011 4.337 4.350 -0.002 0.000 0.195 364 E C 0.864 177.470 176.600 0.009 0.000 1.083 364 E CA 0.307 56.714 56.400 0.012 0.000 0.873 364 E CB 0.301 30.010 29.700 0.015 0.000 0.897 364 E HN 0.531 nan 8.360 nan 0.000 0.514 365 G N 0.765 109.570 108.800 0.008 0.000 2.253 365 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.209 365 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.209 365 G C 0.474 175.378 174.900 0.005 0.000 0.997 365 G CA -0.254 44.849 45.100 0.006 0.000 0.640 365 G HN 0.450 nan 8.290 nan 0.000 0.496 366 A N 0.827 123.651 122.820 0.007 0.000 2.483 366 A HA 0.638 4.956 4.320 -0.002 0.000 0.238 366 A C 1.159 178.746 177.584 0.004 0.000 1.070 366 A CA 1.110 53.151 52.037 0.006 0.000 0.770 366 A CB 0.202 19.206 19.000 0.008 0.000 1.008 366 A HN 2.011 nan 8.150 nan 0.000 0.497 367 S N 1.392 117.093 115.700 0.003 0.000 2.603 367 S HA 0.233 4.702 4.470 -0.002 0.000 0.268 367 S C 1.188 175.788 174.600 0.001 0.000 1.317 367 S CA 0.107 58.307 58.200 0.001 0.000 1.012 367 S CB 0.849 64.049 63.200 0.001 0.000 0.926 367 S HN 0.827 nan 8.310 nan 0.000 0.539 368 R N 1.039 121.538 120.500 -0.001 0.000 2.083 368 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 368 R C 2.396 178.695 176.300 -0.002 0.000 1.137 368 R CA 1.647 57.745 56.100 -0.003 0.000 0.951 368 R CB -1.147 29.149 30.300 -0.006 0.000 0.851 368 R HN 0.877 nan 8.270 nan 0.000 0.434 369 A N 0.740 123.559 122.820 -0.001 0.000 1.978 369 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 369 A C 1.883 179.467 177.584 0.001 0.000 1.170 369 A CA 1.750 53.786 52.037 -0.001 0.000 0.636 369 A CB -0.377 18.622 19.000 -0.001 0.000 0.810 369 A HN 0.543 nan 8.150 nan 0.000 0.448 370 E N -0.326 119.875 120.200 0.001 0.000 2.046 370 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 370 E C 2.394 178.997 176.600 0.005 0.000 0.982 370 E CA 0.790 57.192 56.400 0.002 0.000 0.800 370 E CB -0.315 29.387 29.700 0.003 0.000 0.756 370 E HN 0.592 nan 8.360 nan 0.000 0.449 371 A N 1.093 123.917 122.820 0.006 0.000 1.873 371 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 371 A C 2.617 180.209 177.584 0.013 0.000 1.193 371 A CA 2.409 54.452 52.037 0.011 0.000 0.629 371 A CB -1.735 17.271 19.000 0.010 0.000 0.826 371 A HN 0.495 nan 8.150 nan 0.000 0.447 372 Y N -1.502 118.802 120.300 0.007 0.000 2.014 372 Y HA -0.173 4.375 4.550 -0.002 0.000 0.272 372 Y C 2.989 178.895 175.900 0.010 0.000 1.164 372 Y CA 3.525 61.629 58.100 0.007 0.000 1.114 372 Y CB -1.616 36.844 38.460 0.001 0.000 0.961 372 Y HN 0.706 nan 8.280 nan 0.000 0.489 373 K N 0.812 121.216 120.400 0.007 0.000 2.052 373 K HA -0.292 4.027 4.320 -0.002 0.000 0.215 373 K C 1.958 178.562 176.600 0.007 0.000 1.053 373 K CA 2.210 58.501 56.287 0.006 0.000 0.934 373 K CB -1.124 31.378 32.500 0.003 0.000 0.717 373 K HN 0.809 nan 8.250 nan 0.000 0.450 374 K N -0.514 119.890 120.400 0.007 0.000 2.167 374 K HA 0.176 4.495 4.320 -0.002 0.000 0.203 374 K C 2.618 179.223 176.600 0.008 0.000 1.052 374 K CA 0.803 57.092 56.287 0.004 0.000 0.956 374 K CB -0.036 32.465 32.500 0.001 0.000 0.735 374 K HN 0.383 nan 8.250 nan 0.000 0.451 375 A N 2.239 125.075 122.820 0.026 0.000 1.968 375 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 375 A C 2.406 180.025 177.584 0.058 0.000 1.169 375 A CA 1.972 54.043 52.037 0.056 0.000 0.638 375 A CB -0.664 18.389 19.000 0.089 0.000 0.812 375 A HN 0.313 nan 8.150 nan 0.000 0.446 376 K N -0.855 119.570 120.400 0.041 0.000 2.074 376 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 376 K C 1.876 178.499 176.600 0.039 0.000 1.048 376 K CA 2.481 58.793 56.287 0.041 0.000 0.926 376 K CB -1.593 30.923 32.500 0.027 0.000 0.713 376 K HN 0.857 nan 8.250 nan 0.000 0.444 377 E N 0.017 120.228 120.200 0.019 0.000 2.489 377 E HA 0.367 4.716 4.350 -0.002 0.000 0.193 377 E C 0.600 177.190 176.600 -0.017 0.000 1.057 377 E CA 0.401 56.806 56.400 0.007 0.000 0.866 377 E CB -0.231 29.468 29.700 -0.001 0.000 0.916 377 E HN 0.410 nan 8.360 nan 0.000 0.500 378 V N 1.336 121.234 119.914 -0.027 0.000 2.432 378 V HA 0.560 4.679 4.120 -0.002 0.000 0.271 378 V C 0.549 176.590 176.094 -0.088 0.000 1.046 378 V CA -0.015 62.229 62.300 -0.093 0.000 0.945 378 V CB 0.634 32.338 31.823 -0.197 0.000 0.992 378 V HN 0.454 nan 8.190 nan 0.000 0.471 379 K N 2.976 123.302 120.400 -0.123 0.000 2.354 379 K HA 0.832 5.150 4.320 -0.002 0.000 0.257 379 K C -0.252 176.267 176.600 -0.134 0.000 1.062 379 K CA 0.109 56.311 56.287 -0.142 0.000 0.971 379 K CB 1.431 33.812 32.500 -0.197 0.000 1.305 379 K HN 1.352 nan 8.250 nan 0.000 0.449 380 A N 2.240 125.008 122.820 -0.087 0.000 2.480 380 A HA 0.624 4.943 4.320 -0.002 0.000 0.289 380 A C -1.251 176.366 177.584 0.056 0.000 1.044 380 A CA -0.601 51.390 52.037 -0.077 0.000 0.761 380 A CB 0.903 19.762 19.000 -0.235 0.000 1.289 380 A HN 0.614 nan 8.150 nan 0.000 0.401 381 L N 1.615 122.823 121.223 -0.024 0.000 2.453 381 L HA 0.603 4.941 4.340 -0.002 0.000 0.272 381 L C 0.870 177.671 176.870 -0.116 0.000 1.182 381 L CA 1.333 56.102 54.840 -0.118 0.000 0.858 381 L CB 1.171 43.168 42.059 -0.104 0.000 1.120 381 L HN 0.856 nan 8.230 nan 0.000 0.474 382 T N 2.762 117.130 114.554 -0.311 0.000 2.956 382 T HA 0.435 4.784 4.350 -0.002 0.000 0.312 382 T C -0.090 174.295 174.700 -0.524 0.000 1.151 382 T CA -0.416 61.536 62.100 -0.247 0.000 1.024 382 T CB 0.387 69.178 68.868 -0.127 0.000 1.140 382 T HN 0.240 nan 8.240 nan 0.000 0.473 383 F N 2.098 121.892 119.950 -0.261 0.000 2.647 383 F HA 0.248 4.773 4.527 -0.002 0.000 0.300 383 F C 2.090 177.451 175.800 -0.732 0.000 1.106 383 F CA -0.491 57.188 58.000 -0.534 0.000 1.313 383 F CB 0.487 39.234 39.000 -0.421 0.000 1.007 383 F HN 0.775 nan 8.300 nan 0.000 0.536 384 E N 0.199 120.120 120.200 -0.464 0.000 2.265 384 E HA -0.273 4.076 4.350 -0.002 0.000 0.196 384 E C 1.644 177.885 176.600 -0.598 0.000 0.996 384 E CA 1.559 57.705 56.400 -0.424 0.000 0.832 384 E CB -0.814 28.751 29.700 -0.224 0.000 0.756 384 E HN 0.710 nan 8.360 nan 0.000 0.491 385 Y N 1.312 121.037 120.300 -0.958 0.000 2.333 385 Y HA -0.050 4.498 4.550 -0.002 0.000 0.290 385 Y C 1.778 177.077 175.900 -1.002 0.000 1.144 385 Y CA 1.028 58.581 58.100 -0.912 0.000 1.228 385 Y CB -0.580 37.248 38.460 -1.054 0.000 0.985 385 Y HN -0.071 nan 8.280 nan 0.000 0.542 386 Q N 0.584 119.477 119.800 -1.511 0.000 2.541 386 Q HA -0.078 4.261 4.340 -0.002 0.000 0.215 386 Q C 1.432 177.077 176.000 -0.592 0.000 0.977 386 Q CA 0.939 55.991 55.803 -1.251 0.000 0.934 386 Q CB -0.049 28.175 28.738 -0.856 0.000 0.988 386 Q HN 0.418 nan 8.270 nan 0.000 0.521 387 K N 0.172 120.353 120.400 -0.365 0.000 2.487 387 K HA -0.014 4.305 4.320 -0.002 0.000 0.192 387 K C -0.071 176.602 176.600 0.123 0.000 1.027 387 K CA 0.044 56.285 56.287 -0.077 0.000 1.054 387 K CB -0.645 31.828 32.500 -0.046 0.000 0.824 387 K HN 0.423 nan 8.250 nan 0.000 0.510 388 W N 1.672 122.973 121.300 0.002 0.000 2.253 388 W HA 0.191 4.850 4.660 -0.002 0.000 0.348 388 W C -1.898 174.624 176.519 0.005 0.000 1.267 388 W CA -2.474 54.882 57.345 0.018 0.000 1.298 388 W CB -0.821 28.651 29.460 0.020 0.000 1.181 388 W HN -0.031 nan 8.180 nan 0.000 0.585 389 P HA 0.012 nan 4.420 nan 0.000 0.236 389 P C 0.965 178.244 177.300 -0.035 0.000 1.749 389 P CA 0.067 63.220 63.100 0.088 0.000 0.994 389 P CB -0.319 31.424 31.700 0.072 0.000 1.599 390 V N -1.802 117.959 119.914 -0.255 0.000 2.407 390 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 390 V C 2.018 178.024 176.094 -0.147 0.000 1.055 390 V CA 1.443 63.521 62.300 -0.370 0.000 1.049 390 V CB -1.315 29.973 31.823 -0.892 0.000 0.662 390 V HN 0.060 nan 8.190 nan 0.000 0.455 391 E N 0.488 120.628 120.200 -0.101 0.000 2.110 391 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 391 E C 2.352 178.940 176.600 -0.022 0.000 0.988 391 E CA 1.503 57.881 56.400 -0.037 0.000 0.804 391 E CB -0.151 29.545 29.700 -0.006 0.000 0.745 391 E HN 0.643 nan 8.360 nan 0.000 0.458 392 R N 0.980 121.472 120.500 -0.014 0.000 2.073 392 R HA -0.082 4.256 4.340 -0.002 0.000 0.229 392 R C 2.133 178.423 176.300 -0.017 0.000 1.120 392 R CA 0.978 57.070 56.100 -0.012 0.000 0.967 392 R CB -0.379 29.920 30.300 -0.002 0.000 0.862 392 R HN 0.095 nan 8.270 nan 0.000 0.436 393 L N 0.159 121.383 121.223 0.001 0.000 2.013 393 L HA -0.228 4.110 4.340 -0.002 0.000 0.212 393 L C 2.449 179.309 176.870 -0.016 0.000 1.073 393 L CA 1.644 56.492 54.840 0.013 0.000 0.753 393 L CB -0.586 41.542 42.059 0.115 0.000 0.890 393 L HN 0.236 nan 8.230 nan 0.000 0.432 394 I N -0.181 120.391 120.570 0.004 0.000 2.179 394 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 394 I C 2.669 178.744 176.117 -0.070 0.000 1.088 394 I CA 1.541 62.824 61.300 -0.028 0.000 1.357 394 I CB -0.185 37.815 38.000 0.001 0.000 1.051 394 I HN 0.275 nan 8.210 nan 0.000 0.409 395 E N 1.015 121.180 120.200 -0.058 0.000 2.150 395 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 395 E C 1.658 178.207 176.600 -0.085 0.000 0.985 395 E CA 1.362 57.718 56.400 -0.074 0.000 0.814 395 E CB 0.032 29.701 29.700 -0.051 0.000 0.752 395 E HN 0.361 nan 8.360 nan 0.000 0.466 396 D N 0.110 120.463 120.400 -0.079 0.000 2.117 396 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 396 D C 1.810 178.036 176.300 -0.124 0.000 0.987 396 D CA 1.495 55.438 54.000 -0.094 0.000 0.829 396 D CB -0.457 40.287 40.800 -0.093 0.000 0.961 396 D HN 0.329 nan 8.370 nan 0.000 0.460 397 A N 0.816 123.557 122.820 -0.131 0.000 1.902 397 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 397 A C 2.312 179.856 177.584 -0.067 0.000 1.181 397 A CA 0.873 52.843 52.037 -0.111 0.000 0.623 397 A CB -0.764 18.187 19.000 -0.082 0.000 0.818 397 A HN 0.224 nan 8.150 nan 0.000 0.443 398 L N 0.722 121.815 121.223 -0.217 0.000 2.465 398 L HA -0.092 4.247 4.340 -0.002 0.000 0.224 398 L C 2.577 179.323 176.870 -0.207 0.000 1.145 398 L CA 1.166 55.726 54.840 -0.466 0.000 0.834 398 L CB -0.389 41.415 42.059 -0.425 0.000 0.944 398 L HN 0.613 nan 8.230 nan 0.000 0.451 399 S N -0.543 115.097 115.700 -0.101 0.000 2.527 399 S HA 0.059 4.528 4.470 -0.002 0.000 0.222 399 S C 0.870 175.463 174.600 -0.011 0.000 0.985 399 S CA -0.252 57.917 58.200 -0.050 0.000 0.921 399 S CB -0.391 62.775 63.200 -0.056 0.000 0.772 399 S HN 0.239 nan 8.310 nan 0.000 0.529 400 L N 1.888 123.109 121.223 -0.004 0.000 2.483 400 L HA 0.411 4.750 4.340 -0.002 0.000 0.276 400 L C 0.792 177.739 176.870 0.128 0.000 1.213 400 L CA 0.021 54.814 54.840 -0.078 0.000 0.843 400 L CB 0.132 41.933 42.059 -0.430 0.000 1.107 400 L HN 0.344 nan 8.230 nan 0.000 0.487 401 K N 4.285 124.773 120.400 0.147 0.000 2.130 401 K HA 0.739 5.057 4.320 -0.002 0.000 0.268 401 K C -0.809 175.945 176.600 0.255 0.000 0.983 401 K CA -0.503 55.904 56.287 0.200 0.000 0.893 401 K CB 1.102 33.691 32.500 0.148 0.000 1.066 401 K HN 0.541 nan 8.250 nan 0.000 0.450 402 L N 1.309 122.639 121.223 0.179 0.000 2.334 402 L HA 0.440 4.779 4.340 -0.002 0.000 0.273 402 L C 0.495 177.408 176.870 0.072 0.000 1.013 402 L CA -0.937 53.969 54.840 0.110 0.000 0.816 402 L CB 1.758 43.835 42.059 0.030 0.000 1.278 402 L HN 1.046 nan 8.230 nan 0.000 0.431 403 c N 0.000 118.621 118.600 0.035 0.000 2.653 403 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 403 c CA 0.000 56.342 56.329 0.022 0.000 1.963 403 c CB 0.000 42.525 42.510 0.026 0.000 2.134 403 c HN 0.000 nan 8.230 nan 0.000 0.568