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 4tgl_1_A DATA FIRST_RESID 5 DATA SEQUENCE GIRAATSQEI NELTYYTTLS ANSYcRTVIP GATWDCIHCD ATEDLKIIKT DATA SEQUENCE WSTLIYDTNA MVARGDSEKT IYIVFRGSSS IRNWIADLTF VPVSYPPVSG DATA SEQUENCE TKVHKGFLDS YGEVQNELVA TVLDQFKQYP SYKVAVTGHS LGGATALLCA DATA SEQUENCE LDLYQREEGL SSSNLFLYTQ GQPRVGNPAF ANYVVSTGIP YRRTVNERDI DATA SEQUENCE VPHLPPAAFG FLHAGSEYWI TDNSPETVQV cTSDLETSDc SNSIVPFTSV DATA SEQUENCE LDHLSYFGIN TGLcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.887 174.900 -0.021 0.000 0.946 5 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 6 I N 0.666 121.229 120.570 -0.011 0.000 2.582 6 I HA 0.764 4.934 4.170 -0.000 0.000 0.292 6 I C 0.177 176.289 176.117 -0.008 0.000 1.066 6 I CA -0.725 60.571 61.300 -0.007 0.000 1.053 6 I CB 2.229 40.242 38.000 0.021 0.000 1.241 6 I HN 0.945 nan 8.210 nan 0.000 0.421 7 R N 4.309 124.797 120.500 -0.020 0.000 2.870 7 R HA 1.019 5.359 4.340 -0.000 0.000 0.262 7 R C -1.630 174.663 176.300 -0.012 0.000 1.112 7 R CA -1.126 54.967 56.100 -0.012 0.000 0.976 7 R CB 1.410 31.700 30.300 -0.017 0.000 1.261 7 R HN 0.527 nan 8.270 nan 0.000 0.453 8 A N 0.573 123.394 122.820 0.001 0.000 2.340 8 A HA 0.780 5.100 4.320 -0.000 0.000 0.331 8 A C -0.305 177.300 177.584 0.034 0.000 1.140 8 A CA -0.567 51.479 52.037 0.014 0.000 0.801 8 A CB 1.362 20.373 19.000 0.019 0.000 1.234 8 A HN 0.925 nan 8.150 nan 0.000 0.469 9 A N 1.761 124.624 122.820 0.072 0.000 2.524 9 A HA 0.491 4.811 4.320 -0.000 0.000 0.250 9 A C 0.918 178.569 177.584 0.111 0.000 1.078 9 A CA 0.642 52.768 52.037 0.149 0.000 0.761 9 A CB -0.740 18.405 19.000 0.241 0.000 1.012 9 A HN 1.487 nan 8.150 nan 0.000 0.500 10 T N 0.910 115.528 114.554 0.106 0.000 2.907 10 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 10 T C 1.328 176.069 174.700 0.068 0.000 1.017 10 T CA 0.131 62.274 62.100 0.071 0.000 1.118 10 T CB 1.352 70.260 68.868 0.065 0.000 0.948 10 T HN 0.855 nan 8.240 nan 0.000 0.531 11 S N 1.350 117.077 115.700 0.044 0.000 2.423 11 S HA -0.264 4.206 4.470 -0.000 0.000 0.238 11 S C 1.961 176.570 174.600 0.015 0.000 1.028 11 S CA 1.807 60.024 58.200 0.028 0.000 1.000 11 S CB -0.521 62.687 63.200 0.013 0.000 0.797 11 S HN 0.809 nan 8.310 nan 0.000 0.487 12 Q N 0.395 120.207 119.800 0.019 0.000 2.079 12 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 12 Q C 2.266 178.271 176.000 0.009 0.000 0.974 12 Q CA 1.790 57.594 55.803 0.001 0.000 0.840 12 Q CB -0.107 28.633 28.738 0.003 0.000 0.898 12 Q HN 0.678 nan 8.270 nan 0.000 0.430 13 E N 0.153 120.388 120.200 0.059 0.000 2.047 13 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 13 E C 1.971 178.598 176.600 0.045 0.000 0.987 13 E CA 1.072 57.523 56.400 0.085 0.000 0.799 13 E CB -0.188 29.640 29.700 0.213 0.000 0.752 13 E HN 0.339 nan 8.360 nan 0.000 0.449 14 I N 1.655 122.270 120.570 0.074 0.000 2.185 14 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 14 I C 1.753 177.784 176.117 -0.144 0.000 1.088 14 I CA 1.433 62.753 61.300 0.033 0.000 1.347 14 I CB -0.357 37.692 38.000 0.082 0.000 1.041 14 I HN 0.111 nan 8.210 nan 0.000 0.415 15 N N -0.163 118.468 118.700 -0.113 0.000 2.354 15 N HA -0.173 4.567 4.740 -0.000 0.000 0.179 15 N C 1.768 177.166 175.510 -0.188 0.000 1.021 15 N CA 0.782 53.736 53.050 -0.159 0.000 0.887 15 N CB 0.019 38.444 38.487 -0.103 0.000 0.974 15 N HN 0.422 nan 8.380 nan 0.000 0.437 16 E N 0.846 120.959 120.200 -0.145 0.000 2.060 16 E HA -0.008 4.342 4.350 -0.000 0.000 0.189 16 E C 1.546 178.077 176.600 -0.115 0.000 0.974 16 E CA 0.463 56.778 56.400 -0.142 0.000 0.808 16 E CB -0.001 29.669 29.700 -0.050 0.000 0.768 16 E HN 0.242 nan 8.360 nan 0.000 0.453 17 L N 0.912 122.085 121.223 -0.082 0.000 2.261 17 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 17 L C 2.181 178.808 176.870 -0.404 0.000 1.114 17 L CA 1.391 56.197 54.840 -0.056 0.000 0.777 17 L CB -0.319 41.773 42.059 0.055 0.000 0.910 17 L HN 0.232 nan 8.230 nan 0.000 0.440 18 T N -2.276 111.861 114.554 -0.694 0.000 3.043 18 T HA -0.131 4.218 4.350 -0.000 0.000 0.263 18 T C 1.576 176.055 174.700 -0.369 0.000 1.094 18 T CA 0.457 62.111 62.100 -0.743 0.000 1.127 18 T CB -0.186 68.286 68.868 -0.661 0.000 0.905 18 T HN 0.290 nan 8.240 nan 0.000 0.490 19 Y N 0.968 120.996 120.300 -0.452 0.000 2.220 19 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 19 Y C 1.874 177.450 175.900 -0.541 0.000 1.129 19 Y CA 0.802 58.593 58.100 -0.514 0.000 1.161 19 Y CB -0.377 37.716 38.460 -0.611 0.000 0.997 19 Y HN 0.132 nan 8.280 nan 0.000 0.522 20 Y N -0.047 120.169 120.300 -0.140 0.000 2.200 20 Y HA -0.170 4.379 4.550 -0.000 0.000 0.290 20 Y C 2.716 178.541 175.900 -0.125 0.000 1.137 20 Y CA 1.823 59.819 58.100 -0.174 0.000 1.163 20 Y CB -1.126 37.090 38.460 -0.405 0.000 0.988 20 Y HN 0.041 nan 8.280 nan 0.000 0.518 21 T N -0.780 113.789 114.554 0.024 0.000 2.684 21 T HA -0.194 4.155 4.350 -0.000 0.000 0.267 21 T C 1.916 176.571 174.700 -0.075 0.000 1.036 21 T CA 2.190 64.314 62.100 0.041 0.000 1.148 21 T CB -0.596 68.425 68.868 0.256 0.000 0.863 21 T HN 0.367 nan 8.240 nan 0.000 0.436 22 T N 2.282 116.705 114.554 -0.220 0.000 2.746 22 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 22 T C 2.002 176.565 174.700 -0.228 0.000 1.039 22 T CA 0.787 62.722 62.100 -0.275 0.000 1.142 22 T CB -0.442 68.163 68.868 -0.439 0.000 0.866 22 T HN 0.223 nan 8.240 nan 0.000 0.444 23 L N 0.685 121.725 121.223 -0.305 0.000 2.012 23 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 23 L C 2.903 179.766 176.870 -0.012 0.000 1.073 23 L CA 1.077 55.817 54.840 -0.167 0.000 0.748 23 L CB -0.558 41.395 42.059 -0.177 0.000 0.891 23 L HN 0.233 nan 8.230 nan 0.000 0.431 24 S N -0.432 115.278 115.700 0.017 0.000 2.370 24 S HA -0.198 4.271 4.470 -0.000 0.000 0.226 24 S C 2.042 176.694 174.600 0.087 0.000 1.033 24 S CA 1.390 59.626 58.200 0.060 0.000 1.011 24 S CB -0.239 63.006 63.200 0.074 0.000 0.852 24 S HN 0.527 nan 8.310 nan 0.000 0.457 25 A N 1.541 124.411 122.820 0.083 0.000 2.016 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 25 A C 1.723 179.438 177.584 0.219 0.000 1.162 25 A CA 1.062 53.215 52.037 0.194 0.000 0.662 25 A CB -0.583 18.460 19.000 0.072 0.000 0.812 25 A HN 0.625 nan 8.150 nan 0.000 0.450 26 N N 0.489 119.266 118.700 0.129 0.000 2.396 26 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 26 N C 1.827 177.409 175.510 0.121 0.000 1.028 26 N CA 1.067 54.211 53.050 0.157 0.000 0.893 26 N CB -0.085 38.527 38.487 0.208 0.000 0.967 26 N HN 0.611 nan 8.380 nan 0.000 0.440 27 S N 0.139 115.876 115.700 0.060 0.000 2.419 27 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 27 S C 1.385 175.936 174.600 -0.081 0.000 1.016 27 S CA 0.687 58.858 58.200 -0.048 0.000 0.974 27 S CB -0.576 62.558 63.200 -0.110 0.000 0.786 27 S HN 0.344 nan 8.310 nan 0.000 0.492 28 Y N 1.415 121.754 120.300 0.065 0.000 2.632 28 Y HA 0.229 4.779 4.550 -0.000 0.000 0.301 28 Y C 0.943 176.875 175.900 0.054 0.000 1.172 28 Y CA -0.812 57.329 58.100 0.069 0.000 1.328 28 Y CB -0.734 37.777 38.460 0.086 0.000 1.016 28 Y HN 0.314 nan 8.280 nan 0.000 0.529 29 c N 1.097 119.789 118.600 0.153 0.000 2.394 29 c HA 0.174 4.743 4.570 -0.000 0.000 0.362 29 c C 2.026 176.139 174.090 0.038 0.000 1.268 29 c CA -1.118 55.268 56.329 0.095 0.000 1.828 29 c CB 0.609 43.167 42.510 0.081 0.000 2.442 29 c HN 0.449 nan 8.230 nan 0.000 0.549 30 R N 1.560 122.083 120.500 0.039 0.000 2.159 30 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 30 R C 2.047 178.332 176.300 -0.025 0.000 1.131 30 R CA 1.982 58.089 56.100 0.012 0.000 0.982 30 R CB -0.449 29.865 30.300 0.023 0.000 0.868 30 R HN 0.953 nan 8.270 nan 0.000 0.453 31 T N -2.785 111.750 114.554 -0.030 0.000 3.088 31 T HA 0.053 4.403 4.350 -0.000 0.000 0.259 31 T C 1.862 176.481 174.700 -0.135 0.000 1.122 31 T CA 0.377 62.437 62.100 -0.066 0.000 1.095 31 T CB 0.117 68.958 68.868 -0.046 0.000 0.930 31 T HN -0.105 nan 8.240 nan 0.000 0.508 32 V N 0.664 120.487 119.914 -0.151 0.000 2.543 32 V HA 0.388 4.508 4.120 -0.000 0.000 0.232 32 V C 0.775 176.739 176.094 -0.217 0.000 1.087 32 V CA 0.304 62.440 62.300 -0.274 0.000 1.113 32 V CB -0.010 31.699 31.823 -0.190 0.000 0.779 32 V HN 0.381 nan 8.190 nan 0.000 0.495 33 I N 2.329 122.820 120.570 -0.132 0.000 2.330 33 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 33 I C -2.092 173.987 176.117 -0.064 0.000 1.001 33 I CA -1.414 59.823 61.300 -0.105 0.000 1.193 33 I CB 2.149 40.105 38.000 -0.073 0.000 1.345 33 I HN 0.208 nan 8.210 nan 0.000 0.461 34 P HA 0.152 nan 4.420 nan 0.000 0.282 34 P C 1.264 178.491 177.300 -0.123 0.000 1.373 34 P CA 0.056 63.095 63.100 -0.103 0.000 1.001 34 P CB 0.841 32.496 31.700 -0.076 0.000 1.489 35 G N 2.237 110.971 108.800 -0.111 0.000 2.503 35 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.221 35 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.221 35 G C 1.044 175.844 174.900 -0.167 0.000 1.131 35 G CA 1.146 46.176 45.100 -0.117 0.000 0.756 35 G HN 0.484 nan 8.290 nan 0.000 0.572 36 A N -1.494 121.188 122.820 -0.230 0.000 2.930 36 A HA -0.005 4.315 4.320 -0.000 0.000 0.273 36 A C 0.779 178.140 177.584 -0.371 0.000 1.435 36 A CA 1.847 53.698 52.037 -0.311 0.000 0.780 36 A CB -2.444 16.410 19.000 -0.244 0.000 1.034 36 A HN 1.944 nan 8.150 nan 0.000 0.562 37 T N -3.588 110.737 114.554 -0.382 0.000 2.900 37 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 37 T C -0.413 174.039 174.700 -0.413 0.000 1.044 37 T CA -0.419 61.477 62.100 -0.342 0.000 0.995 37 T CB 1.080 69.856 68.868 -0.152 0.000 1.072 37 T HN 0.802 nan 8.240 nan 0.000 0.473 38 W N 2.724 124.007 121.300 -0.030 0.000 1.606 38 W HA 0.385 5.045 4.660 -0.001 0.000 0.455 38 W C 0.128 176.631 176.519 -0.027 0.000 0.711 38 W CA -0.524 56.801 57.345 -0.034 0.000 1.876 38 W CB -0.038 29.397 29.460 -0.040 0.000 1.776 38 W HN 0.748 nan 8.180 nan 0.000 0.229 39 D N 2.423 122.882 120.400 0.098 0.000 2.375 39 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 39 D C -0.855 175.479 176.300 0.057 0.000 1.235 39 D CA -0.414 53.626 54.000 0.067 0.000 0.924 39 D CB 0.188 41.004 40.800 0.025 0.000 1.143 39 D HN 0.182 nan 8.370 nan 0.000 0.529 40 C N 2.706 122.057 119.300 0.083 0.000 3.292 40 C HA 0.422 4.882 4.460 -0.000 0.000 0.338 40 C C 1.508 176.524 174.990 0.043 0.000 1.323 40 C CA -0.938 58.120 59.018 0.066 0.000 1.232 40 C CB -0.064 27.735 27.740 0.098 0.000 1.517 40 C HN 0.526 nan 8.230 nan 0.000 0.470 41 I N 0.841 121.404 120.570 -0.013 0.000 2.381 41 I HA -0.096 4.073 4.170 -0.000 0.000 0.255 41 I C 1.375 177.399 176.117 -0.154 0.000 1.140 41 I CA 2.044 63.261 61.300 -0.138 0.000 1.404 41 I CB -0.233 37.629 38.000 -0.230 0.000 1.075 41 I HN 0.782 nan 8.210 nan 0.000 0.433 42 H N -1.961 117.116 119.070 0.012 0.000 2.637 42 H HA 0.282 4.838 4.556 -0.000 0.000 0.245 42 H C 1.434 176.731 175.328 -0.052 0.000 1.190 42 H CA -0.152 55.878 56.048 -0.030 0.000 0.934 42 H CB -0.024 29.720 29.762 -0.030 0.000 1.950 42 H HN 0.294 nan 8.280 nan 0.000 0.614 43 C N 0.722 120.083 119.300 0.100 0.000 2.485 43 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 43 C C 2.540 177.512 174.990 -0.030 0.000 1.356 43 C CA 0.991 60.083 59.018 0.123 0.000 1.747 43 C CB -0.186 27.725 27.740 0.286 0.000 2.001 43 C HN 0.695 nan 8.230 nan 0.000 0.501 44 D N 1.937 122.321 120.400 -0.025 0.000 2.265 44 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 44 D C 1.900 178.104 176.300 -0.159 0.000 0.977 44 D CA 1.597 55.551 54.000 -0.076 0.000 0.871 44 D CB -0.379 40.399 40.800 -0.036 0.000 0.925 44 D HN 0.466 nan 8.370 nan 0.000 0.485 45 A N 0.503 123.215 122.820 -0.181 0.000 2.014 45 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 45 A C 2.189 179.552 177.584 -0.368 0.000 1.163 45 A CA 1.868 53.767 52.037 -0.229 0.000 0.652 45 A CB -0.505 18.350 19.000 -0.241 0.000 0.808 45 A HN 0.454 nan 8.150 nan 0.000 0.449 46 T N -2.255 111.957 114.554 -0.570 0.000 3.084 46 T HA 0.139 4.489 4.350 -0.000 0.000 0.270 46 T C 1.059 174.964 174.700 -1.326 0.000 1.008 46 T CA 0.496 62.050 62.100 -0.911 0.000 0.900 46 T CB -0.182 68.015 68.868 -1.118 0.000 1.084 46 T HN 0.680 nan 8.240 nan 0.000 0.538 47 E N 2.437 122.047 120.200 -0.984 0.000 2.401 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 47 E C 1.487 177.816 176.600 -0.452 0.000 1.023 47 E CA 1.258 57.148 56.400 -0.849 0.000 0.859 47 E CB -0.358 29.196 29.700 -0.243 0.000 0.780 47 E HN 0.752 nan 8.360 nan 0.000 0.523 48 D N 1.387 121.582 120.400 -0.341 0.000 2.323 48 D HA -0.068 4.571 4.640 -0.000 0.000 0.209 48 D C 0.767 177.032 176.300 -0.058 0.000 0.973 48 D CA 0.022 53.939 54.000 -0.139 0.000 0.874 48 D CB -0.035 40.691 40.800 -0.125 0.000 0.930 48 D HN 0.209 nan 8.370 nan 0.000 0.521 49 L N 1.106 122.266 121.223 -0.105 0.000 2.417 49 L HA 0.198 4.538 4.340 -0.000 0.000 0.268 49 L C 0.685 177.721 176.870 0.276 0.000 1.158 49 L CA -0.245 54.639 54.840 0.075 0.000 0.819 49 L CB 0.736 42.775 42.059 -0.034 0.000 1.112 49 L HN -0.162 nan 8.230 nan 0.000 0.458 50 K N 4.067 124.616 120.400 0.247 0.000 2.235 50 K HA 0.499 4.819 4.320 -0.000 0.000 0.266 50 K C -0.679 176.049 176.600 0.213 0.000 0.980 50 K CA -0.596 55.820 56.287 0.215 0.000 0.849 50 K CB 1.905 34.486 32.500 0.134 0.000 1.098 50 K HN 0.424 nan 8.250 nan 0.000 0.445 51 I N 3.715 124.376 120.570 0.151 0.000 2.496 51 I HA -0.050 4.120 4.170 -0.000 0.000 0.285 51 I C 1.285 177.410 176.117 0.014 0.000 1.080 51 I CA -0.193 61.131 61.300 0.041 0.000 1.404 51 I CB 0.525 38.416 38.000 -0.182 0.000 1.403 51 I HN 0.560 nan 8.210 nan 0.000 0.539 52 I N 4.407 124.993 120.570 0.027 0.000 3.039 52 I HA 0.180 4.350 4.170 -0.000 0.000 0.270 52 I C 0.699 176.765 176.117 -0.085 0.000 1.150 52 I CA 0.873 62.179 61.300 0.010 0.000 1.448 52 I CB -0.351 37.696 38.000 0.078 0.000 1.197 52 I HN 0.545 nan 8.210 nan 0.000 0.450 53 K N 0.236 120.538 120.400 -0.163 0.000 2.551 53 K HA 0.406 4.726 4.320 -0.000 0.000 0.269 53 K C -0.846 175.409 176.600 -0.574 0.000 0.949 53 K CA -0.390 55.611 56.287 -0.478 0.000 0.849 53 K CB 2.238 34.322 32.500 -0.693 0.000 1.411 53 K HN 0.083 nan 8.250 nan 0.000 0.432 54 T N -1.521 112.595 114.554 -0.729 0.000 2.906 54 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 54 T C -1.228 173.102 174.700 -0.617 0.000 1.061 54 T CA -0.745 61.086 62.100 -0.448 0.000 1.000 54 T CB 0.806 69.525 68.868 -0.247 0.000 1.103 54 T HN 0.468 nan 8.240 nan 0.000 0.486 55 W N 0.449 121.711 121.300 -0.064 0.000 3.022 55 W HA 0.537 5.197 4.660 -0.001 0.000 0.335 55 W C -0.846 175.658 176.519 -0.024 0.000 1.133 55 W CA -1.054 56.270 57.345 -0.036 0.000 1.219 55 W CB 2.644 32.089 29.460 -0.025 0.000 1.409 55 W HN 0.688 nan 8.180 nan 0.000 0.507 56 S N 1.328 117.154 115.700 0.210 0.000 2.216 56 S HA 0.087 4.557 4.470 -0.000 0.000 0.156 56 S C 0.043 174.732 174.600 0.149 0.000 1.665 56 S CA -0.450 57.832 58.200 0.136 0.000 1.262 56 S CB 0.650 63.892 63.200 0.070 0.000 1.207 56 S HN 0.392 nan 8.310 nan 0.000 0.427 57 T N 0.215 114.875 114.554 0.176 0.000 2.928 57 T HA 0.294 4.643 4.350 -0.000 0.000 0.305 57 T C 1.306 176.083 174.700 0.128 0.000 1.035 57 T CA -0.481 61.713 62.100 0.158 0.000 1.145 57 T CB 0.499 69.460 68.868 0.155 0.000 0.963 57 T HN 0.221 nan 8.240 nan 0.000 0.545 58 L N 3.014 124.297 121.223 0.100 0.000 1.994 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 58 L C 2.554 179.434 176.870 0.015 0.000 1.071 58 L CA 1.585 56.460 54.840 0.058 0.000 0.745 58 L CB -0.394 41.695 42.059 0.050 0.000 0.892 58 L HN 0.803 nan 8.230 nan 0.000 0.431 59 I N -2.031 118.542 120.570 0.005 0.000 2.141 59 I HA -0.305 3.865 4.170 -0.000 0.000 0.236 59 I C 1.910 177.850 176.117 -0.295 0.000 1.071 59 I CA 1.420 62.602 61.300 -0.197 0.000 1.345 59 I CB -0.544 37.252 38.000 -0.340 0.000 1.066 59 I HN 0.154 nan 8.210 nan 0.000 0.406 60 Y N 0.459 120.792 120.300 0.055 0.000 2.578 60 Y HA -0.090 4.460 4.550 -0.000 0.000 0.297 60 Y C 0.785 176.723 175.900 0.064 0.000 1.176 60 Y CA 0.529 58.667 58.100 0.064 0.000 1.315 60 Y CB -0.430 38.072 38.460 0.071 0.000 1.031 60 Y HN 0.256 nan 8.280 nan 0.000 0.524 61 D N -0.146 120.343 120.400 0.149 0.000 3.012 61 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 61 D C -0.489 175.900 176.300 0.149 0.000 1.167 61 D CA 0.982 55.055 54.000 0.122 0.000 0.854 61 D CB -1.393 39.459 40.800 0.086 0.000 1.107 61 D HN 0.140 nan 8.370 nan 0.000 0.421 62 T N 1.543 116.212 114.554 0.190 0.000 2.867 62 T HA 0.085 4.435 4.350 -0.000 0.000 0.297 62 T C 0.382 175.187 174.700 0.174 0.000 0.989 62 T CA 0.084 62.296 62.100 0.188 0.000 1.159 62 T CB 0.326 69.313 68.868 0.197 0.000 0.928 62 T HN 0.140 nan 8.240 nan 0.000 0.538 63 N N 2.093 120.882 118.700 0.148 0.000 2.446 63 N HA 0.580 5.319 4.740 -0.000 0.000 0.265 63 N C -0.689 174.853 175.510 0.054 0.000 0.975 63 N CA -0.402 52.706 53.050 0.097 0.000 0.928 63 N CB 1.615 40.122 38.487 0.033 0.000 1.160 63 N HN 0.683 nan 8.380 nan 0.000 0.495 64 A N 2.424 125.264 122.820 0.034 0.000 2.564 64 A HA 0.871 5.191 4.320 -0.000 0.000 0.288 64 A C -1.084 176.504 177.584 0.007 0.000 1.164 64 A CA -0.670 51.228 52.037 -0.233 0.000 0.712 64 A CB 1.901 20.442 19.000 -0.765 0.000 1.303 64 A HN 0.703 nan 8.150 nan 0.000 0.418 65 M N -0.584 118.979 119.600 -0.061 0.000 2.603 65 M HA 0.739 5.219 4.480 -0.000 0.000 0.275 65 M C -2.196 174.185 176.300 0.136 0.000 1.226 65 M CA -0.644 54.717 55.300 0.101 0.000 0.870 65 M CB 1.861 34.455 32.600 -0.010 0.000 1.716 65 M HN 0.447 nan 8.290 nan 0.000 0.482 66 V N 2.056 122.096 119.914 0.210 0.000 2.487 66 V HA 0.989 5.109 4.120 -0.000 0.000 0.298 66 V C -0.352 175.856 176.094 0.189 0.000 1.028 66 V CA -0.174 62.257 62.300 0.217 0.000 0.860 66 V CB 1.247 33.228 31.823 0.264 0.000 0.991 66 V HN 1.051 nan 8.190 nan 0.000 0.427 67 A N 5.159 128.133 122.820 0.258 0.000 2.527 67 A HA 0.930 5.250 4.320 -0.000 0.000 0.293 67 A C -0.819 176.970 177.584 0.342 0.000 1.117 67 A CA -0.872 51.338 52.037 0.289 0.000 0.723 67 A CB 2.108 21.332 19.000 0.374 0.000 1.313 67 A HN 0.641 nan 8.150 nan 0.000 0.411 68 R N 0.245 120.918 120.500 0.289 0.000 2.480 68 R HA 0.522 4.861 4.340 -0.000 0.000 0.306 68 R C -0.428 176.035 176.300 0.272 0.000 0.958 68 R CA -0.332 55.912 56.100 0.241 0.000 0.861 68 R CB 2.095 32.441 30.300 0.076 0.000 1.171 68 R HN 0.952 nan 8.270 nan 0.000 0.445 69 G N 2.171 111.162 108.800 0.318 0.000 2.428 69 G HA2 0.107 4.067 3.960 -0.000 0.000 0.320 69 G HA3 0.107 4.067 3.960 -0.000 0.000 0.320 69 G C 0.167 175.092 174.900 0.041 0.000 1.098 69 G CA -0.404 44.837 45.100 0.236 0.000 0.984 69 G HN 0.575 nan 8.290 nan 0.000 0.444 70 D N 1.830 122.253 120.400 0.039 0.000 2.194 70 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 70 D C 2.467 178.732 176.300 -0.057 0.000 0.964 70 D CA 0.965 54.979 54.000 0.023 0.000 0.846 70 D CB 0.358 41.240 40.800 0.137 0.000 0.962 70 D HN 0.399 nan 8.370 nan 0.000 0.490 71 S N 1.254 116.931 115.700 -0.038 0.000 2.383 71 S HA -0.166 4.303 4.470 -0.000 0.000 0.229 71 S C 1.529 176.061 174.600 -0.113 0.000 1.030 71 S CA 1.074 59.238 58.200 -0.060 0.000 1.002 71 S CB -0.149 63.020 63.200 -0.051 0.000 0.829 71 S HN 0.254 nan 8.310 nan 0.000 0.467 72 E N 0.302 120.422 120.200 -0.133 0.000 2.474 72 E HA 0.258 4.608 4.350 -0.000 0.000 0.194 72 E C 0.038 176.455 176.600 -0.304 0.000 1.041 72 E CA -0.087 56.209 56.400 -0.172 0.000 0.874 72 E CB -0.146 29.507 29.700 -0.078 0.000 0.914 72 E HN 0.086 nan 8.360 nan 0.000 0.498 73 K N 0.211 120.280 120.400 -0.551 0.000 3.096 73 K HA -0.122 4.198 4.320 -0.000 0.000 0.266 73 K C -1.031 175.054 176.600 -0.859 0.000 1.043 73 K CA 0.833 56.423 56.287 -1.162 0.000 0.758 73 K CB -2.423 29.728 32.500 -0.581 0.000 1.260 73 K HN 0.223 nan 8.250 nan 0.000 0.481 74 T N -0.422 113.788 114.554 -0.574 0.000 2.909 74 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 74 T C 0.001 174.531 174.700 -0.283 0.000 1.073 74 T CA -0.734 61.126 62.100 -0.400 0.000 0.999 74 T CB 1.791 70.271 68.868 -0.647 0.000 1.098 74 T HN 0.130 nan 8.240 nan 0.000 0.477 75 I N 2.960 123.392 120.570 -0.230 0.000 2.371 75 I HA 0.328 4.498 4.170 -0.000 0.000 0.282 75 I C -1.061 174.936 176.117 -0.200 0.000 1.031 75 I CA -0.765 60.499 61.300 -0.061 0.000 1.180 75 I CB 0.424 38.512 38.000 0.146 0.000 1.336 75 I HN 0.576 nan 8.210 nan 0.000 0.467 76 Y N 6.388 126.799 120.300 0.185 0.000 2.308 76 Y HA 0.560 5.110 4.550 -0.000 0.000 0.329 76 Y C 0.176 176.171 175.900 0.158 0.000 1.111 76 Y CA -0.582 57.634 58.100 0.193 0.000 1.179 76 Y CB 1.049 39.633 38.460 0.208 0.000 1.201 76 Y HN 0.351 nan 8.280 nan 0.000 0.483 77 I N 3.884 124.627 120.570 0.289 0.000 2.436 77 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 77 I C -1.243 174.962 176.117 0.147 0.000 1.010 77 I CA -0.848 60.553 61.300 0.167 0.000 1.098 77 I CB 1.617 39.714 38.000 0.163 0.000 1.266 77 I HN 0.262 nan 8.210 nan 0.000 0.434 78 V N 5.990 125.891 119.914 -0.021 0.000 2.686 78 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 78 V C -0.879 175.054 176.094 -0.269 0.000 1.065 78 V CA -0.721 61.581 62.300 0.002 0.000 0.894 78 V CB 1.767 33.636 31.823 0.077 0.000 1.004 78 V HN 0.356 nan 8.190 nan 0.000 0.424 79 F N 2.455 122.431 119.950 0.042 0.000 2.469 79 F HA 0.643 5.170 4.527 -0.000 0.000 0.332 79 F C 0.514 176.261 175.800 -0.089 0.000 1.103 79 F CA -0.601 57.397 58.000 -0.004 0.000 0.979 79 F CB 1.535 40.528 39.000 -0.012 0.000 1.137 79 F HN 0.384 nan 8.300 nan 0.000 0.463 80 R N 1.013 121.513 120.500 -0.000 0.000 2.531 80 R HA 0.567 4.907 4.340 -0.000 0.000 0.273 80 R C 0.465 176.642 176.300 -0.204 0.000 1.070 80 R CA -0.239 55.679 56.100 -0.303 0.000 1.112 80 R CB 0.836 30.900 30.300 -0.393 0.000 1.049 80 R HN 0.904 nan 8.270 nan 0.000 0.508 81 G N 0.603 109.236 108.800 -0.278 0.000 2.508 81 G HA2 0.069 4.029 3.960 -0.000 0.000 0.278 81 G HA3 0.069 4.029 3.960 -0.000 0.000 0.278 81 G C -0.790 174.157 174.900 0.079 0.000 1.389 81 G CA -0.636 44.517 45.100 0.089 0.000 1.050 81 G HN 0.603 nan 8.290 nan 0.000 0.522 82 S N -0.864 114.754 115.700 -0.136 0.000 2.544 82 S HA 0.272 4.742 4.470 -0.000 0.000 0.290 82 S C 0.916 175.364 174.600 -0.252 0.000 1.276 82 S CA 0.375 58.234 58.200 -0.569 0.000 1.075 82 S CB 1.252 63.415 63.200 -1.728 0.000 0.849 82 S HN 0.613 nan 8.310 nan 0.000 0.494 83 S N 1.255 116.856 115.700 -0.164 0.000 2.661 83 S HA 0.235 4.704 4.470 -0.000 0.000 0.275 83 S C -0.037 174.650 174.600 0.145 0.000 1.075 83 S CA 0.052 58.325 58.200 0.122 0.000 1.251 83 S CB 0.162 63.488 63.200 0.211 0.000 1.167 83 S HN 0.823 nan 8.310 nan 0.000 0.648 84 S N -0.048 115.675 115.700 0.038 0.000 2.588 84 S HA 0.562 5.031 4.470 -0.000 0.000 0.275 84 S C 0.773 175.510 174.600 0.229 0.000 1.130 84 S CA -0.757 57.539 58.200 0.159 0.000 0.855 84 S CB 0.525 63.789 63.200 0.108 0.000 1.116 84 S HN 0.146 nan 8.310 nan 0.000 0.472 85 I N 0.950 121.711 120.570 0.319 0.000 2.229 85 I HA -0.315 3.854 4.170 -0.000 0.000 0.250 85 I C 2.674 178.928 176.117 0.228 0.000 1.096 85 I CA 1.647 63.138 61.300 0.318 0.000 1.358 85 I CB -0.375 37.730 38.000 0.176 0.000 1.047 85 I HN 0.691 nan 8.210 nan 0.000 0.422 86 R N 0.395 120.977 120.500 0.137 0.000 2.148 86 R HA -0.094 4.245 4.340 -0.000 0.000 0.227 86 R C 1.832 178.202 176.300 0.117 0.000 1.103 86 R CA 1.490 57.641 56.100 0.085 0.000 0.983 86 R CB -0.403 29.914 30.300 0.029 0.000 0.874 86 R HN 0.548 nan 8.270 nan 0.000 0.451 87 N N -0.637 118.110 118.700 0.079 0.000 2.333 87 N HA -0.091 4.649 4.740 -0.000 0.000 0.178 87 N C 1.148 176.700 175.510 0.070 0.000 1.018 87 N CA 0.662 53.716 53.050 0.007 0.000 0.882 87 N CB 0.020 38.362 38.487 -0.242 0.000 0.984 87 N HN 0.245 nan 8.380 nan 0.000 0.434 88 W N 1.227 122.607 121.300 0.133 0.000 2.407 88 W HA 0.087 4.747 4.660 -0.000 0.000 0.305 88 W C 1.735 178.313 176.519 0.099 0.000 1.196 88 W CA -0.025 57.389 57.345 0.116 0.000 1.311 88 W CB -0.152 29.364 29.460 0.093 0.000 1.135 88 W HN -0.041 nan 8.180 nan 0.000 0.514 89 I N 0.512 121.260 120.570 0.297 0.000 2.454 89 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 89 I C 2.486 178.700 176.117 0.161 0.000 1.156 89 I CA 1.374 62.776 61.300 0.169 0.000 1.433 89 I CB -0.728 37.335 38.000 0.105 0.000 1.082 89 I HN -0.020 nan 8.210 nan 0.000 0.432 90 A N 0.191 123.140 122.820 0.215 0.000 1.897 90 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 90 A C 1.997 179.727 177.584 0.244 0.000 1.181 90 A CA 1.752 53.942 52.037 0.255 0.000 0.620 90 A CB -0.602 18.602 19.000 0.340 0.000 0.821 90 A HN 0.290 nan 8.150 nan 0.000 0.443 91 D N 0.064 120.617 120.400 0.255 0.000 2.172 91 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 91 D C 1.730 178.184 176.300 0.258 0.000 0.999 91 D CA 1.346 55.507 54.000 0.268 0.000 0.856 91 D CB -0.234 40.791 40.800 0.376 0.000 0.934 91 D HN 0.486 nan 8.370 nan 0.000 0.453 92 L N -0.427 120.898 121.223 0.171 0.000 2.307 92 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 92 L C 0.890 177.525 176.870 -0.391 0.000 1.099 92 L CA 0.564 55.407 54.840 0.004 0.000 0.816 92 L CB -0.020 42.027 42.059 -0.021 0.000 0.952 92 L HN -0.195 nan 8.230 nan 0.000 0.455 93 T N 1.988 116.393 114.554 -0.247 0.000 3.842 93 T HA 0.078 4.428 4.350 -0.000 0.000 0.267 93 T C 0.580 174.863 174.700 -0.694 0.000 1.173 93 T CA -0.165 61.682 62.100 -0.421 0.000 1.142 93 T CB -0.695 68.091 68.868 -0.135 0.000 1.191 93 T HN 0.156 nan 8.240 nan 0.000 0.895 94 F N 0.504 120.099 119.950 -0.592 0.000 2.692 94 F HA 0.348 4.874 4.527 -0.000 0.000 0.303 94 F C 0.942 176.564 175.800 -0.296 0.000 1.114 94 F CA -1.389 56.073 58.000 -0.897 0.000 1.361 94 F CB -1.071 37.641 39.000 -0.479 0.000 1.063 94 F HN 0.220 nan 8.300 nan 0.000 0.550 95 V N 2.636 122.464 119.914 -0.144 0.000 2.644 95 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 95 V C -2.345 173.776 176.094 0.046 0.000 1.053 95 V CA -1.670 60.652 62.300 0.038 0.000 1.186 95 V CB 0.380 32.164 31.823 -0.064 0.000 0.895 95 V HN 0.016 nan 8.190 nan 0.000 0.490 96 P HA 0.331 nan 4.420 nan 0.000 0.271 96 P C -0.448 176.843 177.300 -0.015 0.000 1.216 96 P CA 0.178 63.268 63.100 -0.017 0.000 0.771 96 P CB 1.289 32.908 31.700 -0.135 0.000 0.864 97 V N 2.369 122.281 119.914 -0.002 0.000 3.182 97 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 97 V C 0.127 176.236 176.094 0.025 0.000 1.221 97 V CA -0.698 61.610 62.300 0.013 0.000 1.060 97 V CB 2.307 34.148 31.823 0.031 0.000 1.164 97 V HN 0.430 nan 8.190 nan 0.000 0.466 98 S N -0.125 115.597 115.700 0.036 0.000 2.632 98 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 98 S C -1.247 173.428 174.600 0.124 0.000 1.260 98 S CA -0.137 58.097 58.200 0.057 0.000 1.010 98 S CB 0.528 63.744 63.200 0.027 0.000 0.965 98 S HN 0.525 nan 8.310 nan 0.000 0.534 99 Y N 5.609 125.907 120.300 -0.002 0.000 2.535 99 Y HA 0.355 4.905 4.550 -0.000 0.000 0.349 99 Y C -1.820 174.087 175.900 0.012 0.000 0.992 99 Y CA -2.652 55.464 58.100 0.026 0.000 1.248 99 Y CB 0.553 39.072 38.460 0.097 0.000 1.124 99 Y HN 0.503 nan 8.280 nan 0.000 0.520 100 P HA -0.191 nan 4.420 nan 0.000 0.213 100 P C -1.041 176.018 177.300 -0.401 0.000 1.176 100 P CA 2.014 64.942 63.100 -0.286 0.000 0.919 100 P CB -1.008 30.587 31.700 -0.176 0.000 0.791 101 P HA -0.013 nan 4.420 nan 0.000 0.231 101 P C -0.079 176.978 177.300 -0.406 0.000 1.158 101 P CA 1.019 63.863 63.100 -0.427 0.000 0.763 101 P CB -0.092 31.372 31.700 -0.394 0.000 0.805 102 V N -0.261 119.405 119.914 -0.413 0.000 2.498 102 V HA 0.153 4.273 4.120 -0.000 0.000 0.283 102 V C 0.309 176.333 176.094 -0.116 0.000 1.015 102 V CA -1.100 61.035 62.300 -0.275 0.000 0.867 102 V CB 1.273 32.828 31.823 -0.448 0.000 1.025 102 V HN 0.068 nan 8.190 nan 0.000 0.441 103 S N 3.302 118.943 115.700 -0.099 0.000 2.558 103 S HA 0.437 4.907 4.470 -0.000 0.000 0.288 103 S C 1.346 175.936 174.600 -0.016 0.000 1.318 103 S CA 0.871 59.043 58.200 -0.047 0.000 1.056 103 S CB 0.952 64.126 63.200 -0.044 0.000 0.853 103 S HN 2.481 nan 8.310 nan 0.000 0.505 104 G N 1.735 110.538 108.800 0.004 0.000 2.159 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 104 G C 0.223 175.155 174.900 0.053 0.000 0.977 104 G CA 0.531 45.643 45.100 0.020 0.000 0.652 104 G HN 1.835 nan 8.290 nan 0.000 0.531 105 T N -2.304 112.306 114.554 0.094 0.000 2.918 105 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 105 T C -0.560 174.234 174.700 0.155 0.000 1.026 105 T CA -0.671 61.534 62.100 0.175 0.000 1.031 105 T CB 2.802 71.878 68.868 0.346 0.000 1.046 105 T HN 0.238 nan 8.240 nan 0.000 0.479 106 K N 0.804 121.258 120.400 0.089 0.000 2.371 106 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 106 K C -0.959 175.524 176.600 -0.196 0.000 0.934 106 K CA -0.756 55.516 56.287 -0.025 0.000 0.798 106 K CB 2.310 34.758 32.500 -0.087 0.000 1.204 106 K HN 0.803 nan 8.250 nan 0.000 0.427 107 V N -1.235 118.558 119.914 -0.202 0.000 2.888 107 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 107 V C -0.467 175.614 176.094 -0.021 0.000 1.114 107 V CA -1.052 61.060 62.300 -0.313 0.000 0.940 107 V CB 1.512 33.085 31.823 -0.417 0.000 1.021 107 V HN 0.920 nan 8.190 nan 0.000 0.426 108 H N 2.828 121.898 119.070 0.000 0.000 3.237 108 H HA 0.027 4.582 4.556 -0.000 0.000 0.270 108 H C 1.337 176.675 175.328 0.017 0.000 0.900 108 H CA 1.237 57.345 56.048 0.099 0.000 1.415 108 H CB 0.664 30.434 29.762 0.013 0.000 1.484 108 H HN 0.941 nan 8.280 nan 0.000 0.540 109 K N 3.754 124.243 120.400 0.148 0.000 2.015 109 K HA -0.197 4.122 4.320 -0.000 0.000 0.216 109 K C 2.332 179.089 176.600 0.262 0.000 1.052 109 K CA 1.785 58.159 56.287 0.145 0.000 0.937 109 K CB -0.643 31.881 32.500 0.039 0.000 0.719 109 K HN 0.882 nan 8.250 nan 0.000 0.446 110 G N 0.753 109.768 108.800 0.358 0.000 2.556 110 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 110 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 110 G C 1.291 176.321 174.900 0.218 0.000 1.156 110 G CA 1.211 46.499 45.100 0.314 0.000 0.766 110 G HN 0.286 nan 8.290 nan 0.000 0.583 111 F N 0.131 120.064 119.950 -0.029 0.000 2.171 111 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 111 F C 2.505 178.247 175.800 -0.097 0.000 1.090 111 F CA 0.418 58.295 58.000 -0.204 0.000 1.293 111 F CB -1.150 37.615 39.000 -0.391 0.000 1.013 111 F HN 0.104 nan 8.300 nan 0.000 0.486 112 L N 0.286 121.603 121.223 0.157 0.000 2.027 112 L HA -0.193 4.146 4.340 -0.000 0.000 0.206 112 L C 2.007 178.873 176.870 -0.006 0.000 1.074 112 L CA 1.848 56.752 54.840 0.106 0.000 0.745 112 L CB -0.916 41.218 42.059 0.126 0.000 0.898 112 L HN -0.088 nan 8.230 nan 0.000 0.433 113 D N -1.108 119.219 120.400 -0.122 0.000 2.123 113 D HA -0.157 4.482 4.640 -0.000 0.000 0.196 113 D C 2.325 178.128 176.300 -0.830 0.000 0.992 113 D CA 1.518 55.241 54.000 -0.462 0.000 0.833 113 D CB -0.072 40.522 40.800 -0.342 0.000 0.954 113 D HN 0.290 nan 8.370 nan 0.000 0.455 114 S N -0.753 114.613 115.700 -0.556 0.000 2.382 114 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 114 S C 1.802 176.342 174.600 -0.099 0.000 1.027 114 S CA 0.738 58.764 58.200 -0.291 0.000 0.991 114 S CB -0.293 62.907 63.200 0.000 0.000 0.823 114 S HN 0.406 nan 8.310 nan 0.000 0.469 115 Y N 2.166 122.370 120.300 -0.160 0.000 2.269 115 Y HA 0.169 4.719 4.550 -0.000 0.000 0.294 115 Y C 2.367 178.216 175.900 -0.086 0.000 1.120 115 Y CA 0.959 58.991 58.100 -0.112 0.000 1.159 115 Y CB -1.026 37.351 38.460 -0.139 0.000 1.024 115 Y HN 0.181 nan 8.280 nan 0.000 0.532 116 G N 0.314 109.015 108.800 -0.164 0.000 2.507 116 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 116 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 116 G C 1.564 176.324 174.900 -0.234 0.000 1.119 116 G CA 1.142 46.112 45.100 -0.217 0.000 0.751 116 G HN 0.509 nan 8.290 nan 0.000 0.574 117 E N -0.691 119.399 120.200 -0.184 0.000 2.285 117 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 117 E C 2.223 178.747 176.600 -0.127 0.000 0.997 117 E CA 0.450 56.807 56.400 -0.072 0.000 0.845 117 E CB 0.180 29.936 29.700 0.094 0.000 0.782 117 E HN 0.344 nan 8.360 nan 0.000 0.491 118 V N -0.006 119.768 119.914 -0.233 0.000 3.523 118 V HA -0.083 4.037 4.120 -0.000 0.000 0.255 118 V C 2.116 177.905 176.094 -0.509 0.000 1.226 118 V CA 0.999 63.101 62.300 -0.330 0.000 1.092 118 V CB 0.347 32.038 31.823 -0.220 0.000 0.817 118 V HN 0.194 nan 8.190 nan 0.000 0.458 119 Q N 1.043 120.457 119.800 -0.643 0.000 2.028 119 Q HA -0.383 3.957 4.340 -0.000 0.000 0.215 119 Q C 1.925 177.683 176.000 -0.404 0.000 1.041 119 Q CA 3.274 58.573 55.803 -0.840 0.000 0.897 119 Q CB -0.610 27.655 28.738 -0.787 0.000 1.017 119 Q HN 0.784 nan 8.270 nan 0.000 0.418 120 N N -0.979 117.541 118.700 -0.300 0.000 2.106 120 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 120 N C 1.602 177.022 175.510 -0.149 0.000 1.029 120 N CA 1.329 54.278 53.050 -0.169 0.000 0.848 120 N CB -0.012 38.404 38.487 -0.120 0.000 1.007 120 N HN 0.401 nan 8.380 nan 0.000 0.423 121 E N 0.776 120.854 120.200 -0.204 0.000 2.274 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 121 E C 1.971 178.387 176.600 -0.307 0.000 0.996 121 E CA 0.329 56.656 56.400 -0.121 0.000 0.840 121 E CB 0.106 29.794 29.700 -0.018 0.000 0.772 121 E HN 0.392 nan 8.360 nan 0.000 0.491 122 L N 0.410 121.275 121.223 -0.596 0.000 2.102 122 L HA -0.079 4.260 4.340 -0.000 0.000 0.202 122 L C 2.283 179.040 176.870 -0.189 0.000 1.076 122 L CA 0.611 55.043 54.840 -0.679 0.000 0.761 122 L CB 0.008 41.660 42.059 -0.678 0.000 0.921 122 L HN -0.131 nan 8.230 nan 0.000 0.444 123 V N 0.810 120.663 119.914 -0.102 0.000 2.392 123 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 123 V C 2.768 178.878 176.094 0.028 0.000 1.059 123 V CA 1.671 63.975 62.300 0.008 0.000 1.051 123 V CB -1.204 30.644 31.823 0.042 0.000 0.658 123 V HN 0.600 nan 8.190 nan 0.000 0.455 124 A N -0.644 122.188 122.820 0.020 0.000 2.172 124 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 124 A C 2.286 179.935 177.584 0.108 0.000 1.154 124 A CA 1.983 54.057 52.037 0.061 0.000 0.701 124 A CB -0.558 18.474 19.000 0.053 0.000 0.789 124 A HN 0.537 nan 8.150 nan 0.000 0.465 125 T N -1.037 113.603 114.554 0.143 0.000 2.983 125 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 125 T C 1.900 176.705 174.700 0.174 0.000 1.037 125 T CA 1.073 63.294 62.100 0.201 0.000 1.142 125 T CB -0.231 68.839 68.868 0.336 0.000 0.876 125 T HN 0.149 nan 8.240 nan 0.000 0.455 126 V N 2.445 122.447 119.914 0.148 0.000 2.233 126 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 126 V C 2.574 178.765 176.094 0.161 0.000 1.050 126 V CA 1.631 64.014 62.300 0.137 0.000 1.010 126 V CB -0.918 30.956 31.823 0.084 0.000 0.637 126 V HN 0.416 nan 8.190 nan 0.000 0.444 127 L N 0.447 121.745 121.223 0.124 0.000 2.081 127 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 127 L C 2.469 179.457 176.870 0.197 0.000 1.080 127 L CA 2.408 57.345 54.840 0.161 0.000 0.754 127 L CB -0.905 41.218 42.059 0.107 0.000 0.893 127 L HN 0.567 nan 8.230 nan 0.000 0.433 128 D N -0.428 120.066 120.400 0.157 0.000 2.084 128 D HA -0.273 4.367 4.640 -0.000 0.000 0.194 128 D C 2.140 178.537 176.300 0.163 0.000 0.990 128 D CA 1.306 55.387 54.000 0.135 0.000 0.826 128 D CB 0.014 40.884 40.800 0.117 0.000 0.971 128 D HN 0.022 nan 8.370 nan 0.000 0.453 129 Q N -0.989 118.931 119.800 0.201 0.000 2.112 129 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 129 Q C 1.787 177.985 176.000 0.330 0.000 0.987 129 Q CA 1.279 57.230 55.803 0.246 0.000 0.858 129 Q CB -0.711 28.153 28.738 0.211 0.000 0.905 129 Q HN 0.487 nan 8.270 nan 0.000 0.420 130 F N 0.032 120.055 119.950 0.122 0.000 2.512 130 F HA 0.100 4.627 4.527 -0.000 0.000 0.296 130 F C 1.622 177.450 175.800 0.046 0.000 1.110 130 F CA 0.774 58.831 58.000 0.096 0.000 1.446 130 F CB 0.187 39.231 39.000 0.074 0.000 1.092 130 F HN -0.027 nan 8.300 nan 0.000 0.554 131 K N -0.148 120.324 120.400 0.122 0.000 2.097 131 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 131 K C 1.759 178.260 176.600 -0.164 0.000 1.050 131 K CA 1.562 57.834 56.287 -0.024 0.000 0.938 131 K CB -0.135 32.391 32.500 0.044 0.000 0.718 131 K HN 0.395 nan 8.250 nan 0.000 0.442 132 Q N -0.882 118.835 119.800 -0.139 0.000 2.432 132 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 132 Q C -0.209 175.304 176.000 -0.812 0.000 0.945 132 Q CA 0.724 56.297 55.803 -0.385 0.000 0.924 132 Q CB 0.345 28.864 28.738 -0.364 0.000 1.016 132 Q HN 0.307 nan 8.270 nan 0.000 0.503 133 Y N -1.213 118.841 120.300 -0.409 0.000 2.501 133 Y HA 0.267 4.817 4.550 -0.000 0.000 0.331 133 Y C -1.983 173.524 175.900 -0.654 0.000 0.950 133 Y CA -2.139 55.594 58.100 -0.611 0.000 1.120 133 Y CB 1.033 38.903 38.460 -0.983 0.000 1.154 133 Y HN 0.039 nan 8.280 nan 0.000 0.630 134 P HA -0.174 nan 4.420 nan 0.000 0.221 134 P C 1.422 178.485 177.300 -0.395 0.000 1.145 134 P CA 1.839 64.393 63.100 -0.910 0.000 0.795 134 P CB 0.256 31.673 31.700 -0.473 0.000 0.775 135 S N -3.858 111.781 115.700 -0.102 0.000 2.501 135 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 135 S C 0.842 175.642 174.600 0.333 0.000 0.997 135 S CA -0.103 58.173 58.200 0.127 0.000 0.919 135 S CB -0.927 62.360 63.200 0.145 0.000 0.778 135 S HN -0.055 nan 8.310 nan 0.000 0.523 136 Y N 3.834 124.216 120.300 0.136 0.000 2.335 136 Y HA 0.391 4.941 4.550 -0.000 0.000 0.348 136 Y C 0.943 177.003 175.900 0.267 0.000 1.280 136 Y CA -1.592 56.610 58.100 0.170 0.000 1.504 136 Y CB 0.434 38.985 38.460 0.152 0.000 1.366 136 Y HN 0.310 nan 8.280 nan 0.000 0.621 137 K N -0.515 120.078 120.400 0.322 0.000 2.280 137 K HA 0.783 5.102 4.320 -0.000 0.000 0.234 137 K C -1.772 174.947 176.600 0.198 0.000 1.028 137 K CA -0.848 55.613 56.287 0.290 0.000 0.882 137 K CB 1.581 34.273 32.500 0.320 0.000 1.194 137 K HN 0.281 nan 8.250 nan 0.000 0.458 138 V N 0.817 120.827 119.914 0.159 0.000 2.350 138 V HA 0.469 4.589 4.120 -0.000 0.000 0.285 138 V C -0.647 175.538 176.094 0.151 0.000 1.014 138 V CA -0.862 61.484 62.300 0.077 0.000 0.831 138 V CB 0.903 32.716 31.823 -0.018 0.000 1.000 138 V HN 0.887 nan 8.190 nan 0.000 0.433 139 A N 5.195 128.086 122.820 0.118 0.000 2.271 139 A HA 0.825 5.144 4.320 -0.000 0.000 0.317 139 A C -0.596 177.101 177.584 0.189 0.000 1.245 139 A CA -0.472 51.677 52.037 0.188 0.000 0.857 139 A CB 1.099 20.227 19.000 0.215 0.000 1.175 139 A HN 0.678 nan 8.150 nan 0.000 0.512 140 V N 2.354 122.364 119.914 0.161 0.000 2.409 140 V HA 0.680 4.800 4.120 -0.000 0.000 0.291 140 V C 0.305 176.507 176.094 0.181 0.000 1.020 140 V CA -0.283 62.125 62.300 0.180 0.000 0.848 140 V CB 1.391 33.281 31.823 0.112 0.000 0.990 140 V HN 0.938 nan 8.190 nan 0.000 0.430 141 T N 2.881 117.579 114.554 0.240 0.000 2.906 141 T HA 0.883 5.232 4.350 -0.000 0.000 0.295 141 T C -0.332 174.511 174.700 0.239 0.000 1.061 141 T CA 0.039 62.278 62.100 0.231 0.000 1.000 141 T CB 1.839 70.872 68.868 0.274 0.000 1.103 141 T HN 1.220 nan 8.240 nan 0.000 0.486 142 G N 1.682 110.593 108.800 0.185 0.000 2.596 142 G HA2 0.372 4.332 3.960 -0.000 0.000 0.296 142 G HA3 0.372 4.332 3.960 -0.000 0.000 0.296 142 G C -1.993 172.994 174.900 0.144 0.000 1.513 142 G CA -0.673 44.524 45.100 0.162 0.000 0.851 142 G HN 0.877 nan 8.290 nan 0.000 0.548 143 H N 1.717 120.810 119.070 0.039 0.000 2.519 143 H HA 0.534 5.089 4.556 -0.000 0.000 0.316 143 H C 1.077 176.464 175.328 0.099 0.000 1.065 143 H CA 0.560 56.636 56.048 0.047 0.000 1.264 143 H CB 1.514 31.390 29.762 0.188 0.000 1.413 143 H HN 0.958 nan 8.280 nan 0.000 0.465 144 S N 3.056 118.610 115.700 -0.242 0.000 4.150 144 S HA -0.369 4.101 4.470 -0.000 0.000 0.551 144 S C 1.574 176.094 174.600 -0.133 0.000 1.874 144 S CA 1.875 59.979 58.200 -0.159 0.000 4.241 144 S CB -1.236 61.834 63.200 -0.217 0.000 0.292 144 S HN 0.671 nan 8.310 nan 0.000 0.469 145 L N 2.791 123.940 121.223 -0.123 0.000 2.083 145 L HA 0.199 4.538 4.340 -0.000 0.000 0.209 145 L C 2.494 179.190 176.870 -0.289 0.000 1.083 145 L CA 2.988 57.670 54.840 -0.262 0.000 0.752 145 L CB -1.332 40.652 42.059 -0.125 0.000 0.899 145 L HN 0.711 nan 8.230 nan 0.000 0.433 146 G N -0.898 107.833 108.800 -0.114 0.000 2.475 146 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.220 146 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.220 146 G C 1.475 176.306 174.900 -0.114 0.000 1.125 146 G CA 0.614 45.689 45.100 -0.041 0.000 0.755 146 G HN 0.615 nan 8.290 nan 0.000 0.565 147 G N 0.720 109.449 108.800 -0.118 0.000 2.421 147 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 147 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 147 G C 1.973 176.730 174.900 -0.239 0.000 1.143 147 G CA 1.318 46.355 45.100 -0.104 0.000 0.784 147 G HN 0.596 nan 8.290 nan 0.000 0.541 148 A N 1.026 123.596 122.820 -0.417 0.000 1.873 148 A HA -0.022 4.297 4.320 -0.000 0.000 0.215 148 A C 2.666 179.918 177.584 -0.553 0.000 1.186 148 A CA 2.685 54.350 52.037 -0.619 0.000 0.616 148 A CB -1.049 17.056 19.000 -1.492 0.000 0.823 148 A HN 0.479 nan 8.150 nan 0.000 0.442 149 T N -2.179 112.013 114.554 -0.604 0.000 2.857 149 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 149 T C 2.006 176.125 174.700 -0.968 0.000 1.048 149 T CA 1.499 63.173 62.100 -0.711 0.000 1.139 149 T CB -0.640 67.847 68.868 -0.635 0.000 0.874 149 T HN 0.545 nan 8.240 nan 0.000 0.455 150 A N 2.245 124.589 122.820 -0.794 0.000 1.873 150 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 150 A C 2.336 179.680 177.584 -0.400 0.000 1.193 150 A CA 1.894 53.661 52.037 -0.450 0.000 0.629 150 A CB -1.187 17.776 19.000 -0.061 0.000 0.826 150 A HN 0.494 nan 8.150 nan 0.000 0.447 151 L N -0.034 120.967 121.223 -0.370 0.000 1.963 151 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 151 L C 2.345 178.992 176.870 -0.372 0.000 1.076 151 L CA 2.233 56.852 54.840 -0.368 0.000 0.772 151 L CB -0.738 41.180 42.059 -0.236 0.000 0.892 151 L HN 0.437 nan 8.230 nan 0.000 0.435 152 L N -1.113 119.871 121.223 -0.399 0.000 2.137 152 L HA -0.334 4.006 4.340 -0.000 0.000 0.213 152 L C 2.788 179.257 176.870 -0.668 0.000 1.085 152 L CA 1.468 56.045 54.840 -0.438 0.000 0.760 152 L CB -0.817 40.948 42.059 -0.489 0.000 0.893 152 L HN 0.631 nan 8.230 nan 0.000 0.434 153 C N -0.132 118.675 119.300 -0.822 0.000 2.548 153 C HA -0.098 4.361 4.460 -0.000 0.000 0.284 153 C C 3.131 177.975 174.990 -0.243 0.000 1.252 153 C CA 0.840 59.494 59.018 -0.607 0.000 1.725 153 C CB -0.788 26.789 27.740 -0.273 0.000 2.098 153 C HN 0.602 nan 8.230 nan 0.000 0.471 154 A N 0.373 123.071 122.820 -0.203 0.000 1.985 154 A HA -0.224 4.096 4.320 -0.000 0.000 0.223 154 A C 2.165 179.665 177.584 -0.139 0.000 1.189 154 A CA 2.412 54.349 52.037 -0.167 0.000 0.658 154 A CB -0.837 18.005 19.000 -0.264 0.000 0.820 154 A HN 0.751 nan 8.150 nan 0.000 0.464 155 L N -1.338 119.789 121.223 -0.161 0.000 2.068 155 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 155 L C 2.484 179.411 176.870 0.095 0.000 1.076 155 L CA 1.502 56.318 54.840 -0.040 0.000 0.753 155 L CB -0.669 41.384 42.059 -0.010 0.000 0.910 155 L HN 0.424 nan 8.230 nan 0.000 0.439 156 D N 0.734 121.155 120.400 0.036 0.000 2.104 156 D HA -0.197 4.442 4.640 -0.000 0.000 0.194 156 D C 2.297 178.660 176.300 0.106 0.000 0.994 156 D CA 1.479 55.554 54.000 0.125 0.000 0.830 156 D CB -0.043 40.896 40.800 0.232 0.000 0.959 156 D HN 0.179 nan 8.370 nan 0.000 0.452 157 L N -0.710 120.551 121.223 0.062 0.000 2.083 157 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 157 L C 2.371 179.263 176.870 0.036 0.000 1.083 157 L CA 1.095 55.953 54.840 0.028 0.000 0.752 157 L CB -0.573 41.480 42.059 -0.011 0.000 0.899 157 L HN 0.171 nan 8.230 nan 0.000 0.433 158 Y N 0.527 120.785 120.300 -0.071 0.000 2.509 158 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 158 Y C 2.406 178.294 175.900 -0.019 0.000 1.133 158 Y CA 1.126 59.183 58.100 -0.071 0.000 1.283 158 Y CB -0.067 38.334 38.460 -0.098 0.000 1.001 158 Y HN 0.197 nan 8.280 nan 0.000 0.555 159 Q N -0.552 119.357 119.800 0.182 0.000 2.354 159 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 159 Q C 1.564 177.567 176.000 0.005 0.000 0.933 159 Q CA 0.283 56.160 55.803 0.123 0.000 0.901 159 Q CB 0.201 29.045 28.738 0.178 0.000 1.007 159 Q HN 0.229 nan 8.270 nan 0.000 0.495 160 R N 1.044 121.540 120.500 -0.005 0.000 2.328 160 R HA -0.005 4.335 4.340 -0.000 0.000 0.200 160 R C -0.318 175.951 176.300 -0.050 0.000 0.983 160 R CA 0.199 56.289 56.100 -0.017 0.000 1.062 160 R CB -0.234 30.067 30.300 0.001 0.000 0.956 160 R HN 0.201 nan 8.270 nan 0.000 0.479 161 E N 1.490 121.626 120.200 -0.106 0.000 2.131 161 E HA -0.203 4.146 4.350 -0.000 0.000 0.166 161 E C -0.175 176.382 176.600 -0.072 0.000 1.514 161 E CA 0.570 56.890 56.400 -0.134 0.000 0.646 161 E CB -0.657 28.975 29.700 -0.112 0.000 1.051 161 E HN 0.235 nan 8.360 nan 0.000 0.315 162 E N 0.045 120.206 120.200 -0.066 0.000 2.734 162 E HA 0.240 4.589 4.350 -0.000 0.000 0.211 162 E C 1.167 177.797 176.600 0.050 0.000 0.991 162 E CA 0.373 56.771 56.400 -0.004 0.000 1.065 162 E CB 0.828 30.534 29.700 0.010 0.000 1.047 162 E HN 0.547 nan 8.360 nan 0.000 0.470 163 G N 1.040 109.854 108.800 0.023 0.000 2.255 163 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.196 163 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.196 163 G C 0.228 175.156 174.900 0.047 0.000 0.998 163 G CA -0.474 44.695 45.100 0.114 0.000 0.656 163 G HN 0.181 nan 8.290 nan 0.000 0.490 164 L N 2.703 123.856 121.223 -0.116 0.000 2.278 164 L HA 0.631 4.970 4.340 -0.000 0.000 0.287 164 L C 0.776 177.574 176.870 -0.121 0.000 1.072 164 L CA 0.321 55.052 54.840 -0.181 0.000 0.819 164 L CB 1.265 43.172 42.059 -0.253 0.000 1.176 164 L HN 0.473 nan 8.230 nan 0.000 0.435 165 S N -0.147 115.517 115.700 -0.060 0.000 2.929 165 S HA 0.269 4.739 4.470 -0.000 0.000 0.311 165 S C 0.756 175.369 174.600 0.022 0.000 1.213 165 S CA -0.334 57.886 58.200 0.032 0.000 0.908 165 S CB 1.093 64.280 63.200 -0.022 0.000 1.287 165 S HN 0.407 nan 8.310 nan 0.000 0.594 166 S N 1.545 117.272 115.700 0.044 0.000 2.465 166 S HA -0.070 4.399 4.470 -0.000 0.000 0.241 166 S C 1.397 175.889 174.600 -0.180 0.000 1.000 166 S CA 1.364 59.507 58.200 -0.094 0.000 0.964 166 S CB -0.740 62.442 63.200 -0.029 0.000 0.763 166 S HN 0.762 nan 8.310 nan 0.000 0.512 167 S N 1.917 117.553 115.700 -0.106 0.000 2.556 167 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 167 S C 0.952 175.516 174.600 -0.060 0.000 0.970 167 S CA -0.027 58.135 58.200 -0.064 0.000 0.912 167 S CB -0.138 63.071 63.200 0.016 0.000 0.790 167 S HN 0.743 nan 8.310 nan 0.000 0.504 168 N N 0.163 118.768 118.700 -0.158 0.000 2.217 168 N HA 0.219 4.959 4.740 -0.000 0.000 0.239 168 N C -0.840 174.555 175.510 -0.193 0.000 1.330 168 N CA -0.298 52.717 53.050 -0.058 0.000 0.838 168 N CB -0.066 38.484 38.487 0.105 0.000 1.287 168 N HN 0.221 nan 8.380 nan 0.000 0.498 169 L N 1.167 122.105 121.223 -0.474 0.000 2.349 169 L HA 0.653 4.992 4.340 -0.000 0.000 0.278 169 L C -1.593 174.833 176.870 -0.740 0.000 0.996 169 L CA -0.722 53.882 54.840 -0.393 0.000 0.825 169 L CB 0.984 42.900 42.059 -0.239 0.000 1.243 169 L HN -0.035 nan 8.230 nan 0.000 0.412 170 F N 4.975 124.898 119.950 -0.045 0.000 2.532 170 F HA 0.634 5.161 4.527 -0.000 0.000 0.321 170 F C -0.527 175.199 175.800 -0.122 0.000 1.089 170 F CA -0.781 57.175 58.000 -0.075 0.000 0.926 170 F CB 1.969 40.997 39.000 0.046 0.000 1.168 170 F HN 0.202 nan 8.300 nan 0.000 0.459 171 L N 4.046 125.213 121.223 -0.094 0.000 2.349 171 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 171 L C -1.878 174.814 176.870 -0.297 0.000 0.996 171 L CA -0.818 53.919 54.840 -0.171 0.000 0.825 171 L CB 0.781 42.604 42.059 -0.393 0.000 1.243 171 L HN 0.434 nan 8.230 nan 0.000 0.412 172 Y N 2.773 123.016 120.300 -0.096 0.000 2.331 172 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 172 Y C 0.458 176.378 175.900 0.034 0.000 0.960 172 Y CA -0.589 57.481 58.100 -0.049 0.000 1.130 172 Y CB 2.169 40.536 38.460 -0.154 0.000 1.164 172 Y HN 0.675 nan 8.280 nan 0.000 0.458 173 T N -0.042 114.629 114.554 0.196 0.000 2.916 173 T HA 0.848 5.198 4.350 -0.000 0.000 0.292 173 T C -0.937 173.818 174.700 0.093 0.000 1.064 173 T CA -0.977 61.207 62.100 0.140 0.000 1.011 173 T CB 2.197 71.141 68.868 0.126 0.000 1.152 173 T HN 0.361 nan 8.240 nan 0.000 0.510 174 Q N -0.019 119.790 119.800 0.015 0.000 2.331 174 Q HA 0.642 4.982 4.340 -0.000 0.000 0.272 174 Q C 0.393 176.313 176.000 -0.133 0.000 1.062 174 Q CA -0.034 55.636 55.803 -0.222 0.000 0.806 174 Q CB 1.615 30.001 28.738 -0.587 0.000 1.312 174 Q HN 1.399 nan 8.270 nan 0.000 0.431 175 G N 1.894 110.659 108.800 -0.057 0.000 2.396 175 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.288 175 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.288 175 G C -0.248 174.761 174.900 0.182 0.000 0.926 175 G CA 0.742 46.012 45.100 0.282 0.000 1.211 175 G HN 0.511 nan 8.290 nan 0.000 0.496 176 Q N 0.759 120.626 119.800 0.113 0.000 2.256 176 Q HA 0.403 4.743 4.340 -0.000 0.000 0.254 176 Q C -1.923 174.192 176.000 0.192 0.000 0.916 176 Q CA -2.079 53.781 55.803 0.096 0.000 0.932 176 Q CB 1.891 30.668 28.738 0.065 0.000 1.207 176 Q HN 0.282 nan 8.270 nan 0.000 0.426 177 P HA 0.011 nan 4.420 nan 0.000 0.272 177 P C -0.643 176.794 177.300 0.229 0.000 1.248 177 P CA 0.159 63.379 63.100 0.199 0.000 0.799 177 P CB 0.639 32.523 31.700 0.307 0.000 0.997 178 R N -0.272 120.253 120.500 0.043 0.000 2.531 178 R HA 0.265 4.605 4.340 -0.000 0.000 0.273 178 R C 0.922 177.376 176.300 0.257 0.000 1.070 178 R CA -0.612 55.431 56.100 -0.096 0.000 1.112 178 R CB 0.486 30.626 30.300 -0.266 0.000 1.049 178 R HN 0.240 nan 8.270 nan 0.000 0.508 179 V N 0.452 120.542 119.914 0.292 0.000 3.307 179 V HA 0.237 4.357 4.120 -0.000 0.000 0.244 179 V C 0.756 176.874 176.094 0.040 0.000 1.196 179 V CA 1.101 63.553 62.300 0.253 0.000 1.132 179 V CB 0.999 32.878 31.823 0.093 0.000 0.875 179 V HN 0.986 nan 8.190 nan 0.000 0.468 180 G N 0.046 108.813 108.800 -0.056 0.000 2.663 180 G HA2 0.332 4.291 3.960 -0.000 0.000 0.299 180 G HA3 0.332 4.291 3.960 -0.000 0.000 0.299 180 G C -0.998 173.828 174.900 -0.125 0.000 1.372 180 G CA -0.409 44.490 45.100 -0.336 0.000 0.781 180 G HN 0.417 nan 8.290 nan 0.000 0.491 181 N N -0.324 118.270 118.700 -0.177 0.000 2.294 181 N HA 0.300 5.040 4.740 -0.000 0.000 0.248 181 N C -1.757 173.799 175.510 0.076 0.000 1.300 181 N CA -0.814 52.176 53.050 -0.100 0.000 0.925 181 N CB 0.923 39.327 38.487 -0.138 0.000 1.188 181 N HN 0.102 nan 8.380 nan 0.000 0.512 182 P HA -0.237 nan 4.420 nan 0.000 0.217 182 P C 0.807 178.158 177.300 0.085 0.000 1.148 182 P CA 1.905 65.041 63.100 0.061 0.000 0.834 182 P CB -0.097 31.621 31.700 0.030 0.000 0.783 183 A N -1.938 120.941 122.820 0.098 0.000 1.929 183 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 183 A C 2.018 179.712 177.584 0.183 0.000 1.176 183 A CA 0.984 53.090 52.037 0.114 0.000 0.628 183 A CB -1.557 17.505 19.000 0.103 0.000 0.816 183 A HN 0.176 nan 8.150 nan 0.000 0.444 184 F N 0.870 120.854 119.950 0.056 0.000 2.094 184 F HA 0.119 4.646 4.527 -0.000 0.000 0.291 184 F C 2.535 178.379 175.800 0.073 0.000 1.109 184 F CA 1.190 59.235 58.000 0.075 0.000 1.221 184 F CB -0.633 38.355 39.000 -0.020 0.000 1.014 184 F HN 0.238 nan 8.300 nan 0.000 0.473 185 A N 0.702 123.659 122.820 0.228 0.000 1.915 185 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 185 A C 1.984 179.538 177.584 -0.050 0.000 1.198 185 A CA 2.636 54.713 52.037 0.067 0.000 0.647 185 A CB -1.599 17.469 19.000 0.113 0.000 0.825 185 A HN 0.664 nan 8.150 nan 0.000 0.456 186 N N -2.180 116.525 118.700 0.010 0.000 2.084 186 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 186 N C 1.693 177.194 175.510 -0.015 0.000 1.030 186 N CA 1.715 54.766 53.050 0.002 0.000 0.849 186 N CB -0.333 38.180 38.487 0.044 0.000 1.012 186 N HN 0.655 nan 8.380 nan 0.000 0.423 187 Y N 1.012 121.236 120.300 -0.126 0.000 2.274 187 Y HA -0.103 4.446 4.550 -0.000 0.000 0.290 187 Y C 1.767 177.515 175.900 -0.252 0.000 1.145 187 Y CA 0.811 58.822 58.100 -0.148 0.000 1.203 187 Y CB -0.445 37.943 38.460 -0.119 0.000 0.984 187 Y HN -0.138 nan 8.280 nan 0.000 0.533 188 V N -0.780 118.760 119.914 -0.624 0.000 2.427 188 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 188 V C 2.442 178.244 176.094 -0.486 0.000 1.051 188 V CA 1.607 63.459 62.300 -0.746 0.000 1.048 188 V CB -0.940 30.562 31.823 -0.535 0.000 0.666 188 V HN 0.336 nan 8.190 nan 0.000 0.456 189 V N 0.796 120.537 119.914 -0.289 0.000 2.287 189 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 189 V C 2.811 178.768 176.094 -0.229 0.000 1.053 189 V CA 2.374 64.560 62.300 -0.190 0.000 1.027 189 V CB -0.968 30.791 31.823 -0.106 0.000 0.646 189 V HN 0.758 nan 8.190 nan 0.000 0.447 190 S N 1.476 117.036 115.700 -0.234 0.000 2.381 190 S HA -0.353 4.117 4.470 -0.000 0.000 0.230 190 S C 2.187 176.630 174.600 -0.261 0.000 1.052 190 S CA 2.844 60.934 58.200 -0.183 0.000 1.068 190 S CB -1.134 62.017 63.200 -0.082 0.000 0.918 190 S HN 0.817 nan 8.310 nan 0.000 0.448 191 T N -1.814 112.420 114.554 -0.534 0.000 2.822 191 T HA 0.112 4.462 4.350 -0.000 0.000 0.270 191 T C 2.010 176.438 174.700 -0.454 0.000 1.064 191 T CA 1.746 63.362 62.100 -0.808 0.000 1.131 191 T CB -1.646 66.430 68.868 -1.321 0.000 0.858 191 T HN 1.590 nan 8.240 nan 0.000 0.483 192 G N 1.418 110.026 108.800 -0.320 0.000 2.189 192 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 192 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 192 G C 0.199 174.973 174.900 -0.210 0.000 0.975 192 G CA 0.229 45.218 45.100 -0.185 0.000 0.644 192 G HN 0.743 nan 8.290 nan 0.000 0.537 193 I N 2.225 122.602 120.570 -0.322 0.000 2.919 193 I HA 0.117 4.287 4.170 -0.000 0.000 0.303 193 I C -1.489 174.504 176.117 -0.207 0.000 1.221 193 I CA -1.009 60.113 61.300 -0.297 0.000 1.444 193 I CB 0.415 38.188 38.000 -0.378 0.000 1.331 193 I HN -0.036 nan 8.210 nan 0.000 0.572 194 P HA 0.062 nan 4.420 nan 0.000 0.276 194 P C -1.190 176.098 177.300 -0.019 0.000 1.253 194 P CA 0.147 63.215 63.100 -0.054 0.000 0.766 194 P CB 0.232 31.944 31.700 0.020 0.000 0.845 195 Y N 3.795 123.999 120.300 -0.160 0.000 2.333 195 Y HA 0.456 5.006 4.550 -0.000 0.000 0.324 195 Y C -0.659 175.149 175.900 -0.153 0.000 1.033 195 Y CA -1.878 56.098 58.100 -0.207 0.000 1.224 195 Y CB 1.215 39.569 38.460 -0.177 0.000 1.120 195 Y HN 0.152 nan 8.280 nan 0.000 0.457 196 R N 4.572 125.011 120.500 -0.100 0.000 2.235 196 R HA 0.343 4.683 4.340 -0.000 0.000 0.338 196 R C -0.304 175.951 176.300 -0.074 0.000 1.087 196 R CA -0.145 55.831 56.100 -0.207 0.000 0.948 196 R CB 0.108 30.022 30.300 -0.644 0.000 1.099 196 R HN 0.538 nan 8.270 nan 0.000 0.483 197 R N 2.744 123.223 120.500 -0.034 0.000 2.287 197 R HA 0.228 4.568 4.340 -0.000 0.000 0.327 197 R C -0.724 175.643 176.300 0.113 0.000 1.109 197 R CA -0.134 55.932 56.100 -0.056 0.000 1.013 197 R CB 0.609 30.731 30.300 -0.297 0.000 1.126 197 R HN 0.520 nan 8.270 nan 0.000 0.503 198 T N 2.342 116.998 114.554 0.170 0.000 2.882 198 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 198 T C -0.218 174.674 174.700 0.320 0.000 0.992 198 T CA -0.441 61.837 62.100 0.296 0.000 1.076 198 T CB 1.886 70.952 68.868 0.331 0.000 0.961 198 T HN 0.151 nan 8.240 nan 0.000 0.490 199 V N 3.329 123.498 119.914 0.425 0.000 2.623 199 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 199 V C -0.144 176.197 176.094 0.411 0.000 1.054 199 V CA -1.096 61.491 62.300 0.477 0.000 0.882 199 V CB 1.905 33.918 31.823 0.316 0.000 1.002 199 V HN 0.901 nan 8.190 nan 0.000 0.424 200 N N 3.492 122.276 118.700 0.140 0.000 2.422 200 N HA 0.254 4.994 4.740 -0.000 0.000 0.266 200 N C 0.640 176.113 175.510 -0.063 0.000 1.007 200 N CA -0.154 52.678 53.050 -0.363 0.000 0.941 200 N CB 1.230 38.920 38.487 -1.328 0.000 1.115 200 N HN 0.889 nan 8.380 nan 0.000 0.492 201 E N 1.675 121.849 120.200 -0.044 0.000 3.584 201 E HA -0.382 3.968 4.350 -0.000 0.000 0.469 201 E C 0.647 177.444 176.600 0.329 0.000 1.660 201 E CA 2.045 58.477 56.400 0.053 0.000 1.351 201 E CB -0.238 29.417 29.700 -0.074 0.000 1.284 201 E HN 0.641 nan 8.360 nan 0.000 0.397 202 R N 1.219 121.834 120.500 0.192 0.000 2.313 202 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 202 R C -0.137 176.294 176.300 0.220 0.000 0.958 202 R CA 0.357 56.589 56.100 0.220 0.000 1.047 202 R CB -0.108 30.278 30.300 0.144 0.000 0.955 202 R HN 0.315 nan 8.270 nan 0.000 0.481 203 D N 0.726 121.263 120.400 0.228 0.000 2.973 203 D HA -0.201 4.439 4.640 -0.000 0.000 0.214 203 D C 0.908 177.403 176.300 0.326 0.000 1.079 203 D CA 0.497 54.664 54.000 0.278 0.000 0.797 203 D CB 0.572 41.573 40.800 0.335 0.000 1.168 203 D HN 0.113 nan 8.370 nan 0.000 0.515 204 I N 3.965 124.686 120.570 0.252 0.000 2.277 204 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 204 I C 2.108 178.379 176.117 0.257 0.000 1.094 204 I CA 0.442 61.882 61.300 0.233 0.000 1.393 204 I CB 0.134 38.187 38.000 0.088 0.000 1.078 204 I HN 0.431 nan 8.210 nan 0.000 0.417 205 V N 1.680 121.679 119.914 0.143 0.000 2.277 205 V HA -0.259 3.861 4.120 -0.000 0.000 0.255 205 V C -0.315 175.847 176.094 0.113 0.000 1.074 205 V CA 2.280 64.630 62.300 0.083 0.000 1.058 205 V CB -2.747 29.062 31.823 -0.025 0.000 0.656 205 V HN 0.387 nan 8.190 nan 0.000 0.449 206 P HA -0.104 nan 4.420 nan 0.000 0.231 206 P C 1.177 178.375 177.300 -0.171 0.000 1.158 206 P CA 1.287 64.407 63.100 0.033 0.000 0.763 206 P CB -0.173 31.467 31.700 -0.099 0.000 0.805 207 H N -2.295 116.821 119.070 0.077 0.000 2.586 207 H HA 0.282 4.838 4.556 -0.000 0.000 0.273 207 H C 0.639 175.903 175.328 -0.107 0.000 0.997 207 H CA 0.126 56.166 56.048 -0.014 0.000 1.177 207 H CB 0.573 30.316 29.762 -0.032 0.000 1.471 207 H HN 0.181 nan 8.280 nan 0.000 0.538 208 L N 1.468 122.668 121.223 -0.039 0.000 2.354 208 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 208 L C -2.435 174.288 176.870 -0.244 0.000 1.005 208 L CA -2.195 52.542 54.840 -0.171 0.000 0.819 208 L CB 2.298 44.296 42.059 -0.101 0.000 1.311 208 L HN -0.179 nan 8.230 nan 0.000 0.423 209 P HA 0.119 nan 4.420 nan 0.000 0.272 209 P C -2.562 174.362 177.300 -0.627 0.000 1.240 209 P CA -1.075 61.543 63.100 -0.804 0.000 0.791 209 P CB -0.208 30.532 31.700 -1.599 0.000 0.978 210 P HA -0.005 nan 4.420 nan 0.000 0.268 210 P C 0.282 177.465 177.300 -0.195 0.000 1.204 210 P CA 0.286 63.118 63.100 -0.447 0.000 0.768 210 P CB 0.526 31.807 31.700 -0.699 0.000 0.842 211 A N 4.647 127.425 122.820 -0.069 0.000 1.927 211 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 211 A C 2.271 179.919 177.584 0.106 0.000 1.185 211 A CA 2.441 54.511 52.037 0.054 0.000 0.639 211 A CB -1.599 17.416 19.000 0.025 0.000 0.820 211 A HN 0.584 nan 8.150 nan 0.000 0.451 212 A N -1.193 121.669 122.820 0.070 0.000 1.948 212 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 212 A C 1.689 179.460 177.584 0.312 0.000 1.177 212 A CA 1.627 53.752 52.037 0.145 0.000 0.636 212 A CB -0.749 18.331 19.000 0.133 0.000 0.815 212 A HN 0.473 nan 8.150 nan 0.000 0.449 213 F N -0.198 119.802 119.950 0.083 0.000 2.771 213 F HA 0.279 4.805 4.527 -0.000 0.000 0.299 213 F C 1.717 177.567 175.800 0.085 0.000 1.177 213 F CA 0.142 58.216 58.000 0.124 0.000 1.450 213 F CB -1.065 38.024 39.000 0.148 0.000 1.114 213 F HN 0.384 nan 8.300 nan 0.000 0.587 214 G N 0.480 109.399 108.800 0.199 0.000 2.545 214 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.279 214 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.279 214 G C -0.683 174.021 174.900 -0.327 0.000 1.131 214 G CA -0.689 44.372 45.100 -0.064 0.000 1.100 214 G HN 0.140 nan 8.290 nan 0.000 0.525 215 F N -0.374 119.579 119.950 0.005 0.000 2.547 215 F HA 0.792 5.319 4.527 -0.000 0.000 0.316 215 F C 0.066 175.839 175.800 -0.046 0.000 1.121 215 F CA -1.223 56.760 58.000 -0.029 0.000 0.911 215 F CB 2.309 41.267 39.000 -0.071 0.000 1.179 215 F HN 0.348 nan 8.300 nan 0.000 0.443 216 L N 3.501 124.801 121.223 0.127 0.000 2.455 216 L HA 0.580 4.919 4.340 -0.000 0.000 0.264 216 L C -1.310 175.627 176.870 0.111 0.000 0.968 216 L CA -0.282 54.607 54.840 0.081 0.000 0.827 216 L CB 1.446 43.550 42.059 0.075 0.000 1.317 216 L HN 0.527 nan 8.230 nan 0.000 0.407 217 H N 2.418 121.547 119.070 0.097 0.000 2.488 217 H HA 0.813 5.369 4.556 -0.000 0.000 0.347 217 H C -0.506 174.841 175.328 0.032 0.000 1.174 217 H CA 0.181 56.277 56.048 0.081 0.000 1.307 217 H CB 1.979 31.742 29.762 0.001 0.000 1.517 217 H HN 0.858 nan 8.280 nan 0.000 0.554 218 A N 0.134 123.069 122.820 0.192 0.000 2.386 218 A HA 0.709 5.029 4.320 -0.000 0.000 0.308 218 A C -0.136 177.293 177.584 -0.258 0.000 1.128 218 A CA -0.181 51.874 52.037 0.031 0.000 0.789 218 A CB 1.409 20.439 19.000 0.050 0.000 1.325 218 A HN 0.944 nan 8.150 nan 0.000 0.437 219 G N -0.509 107.999 108.800 -0.487 0.000 3.226 219 G HA2 0.293 4.253 3.960 -0.000 0.000 0.685 219 G HA3 0.293 4.253 3.960 -0.000 0.000 0.685 219 G C -0.168 174.440 174.900 -0.485 0.000 1.207 219 G CA -0.096 44.402 45.100 -1.003 0.000 0.877 219 G HN 1.535 nan 8.290 nan 0.000 0.585 220 S N 0.483 116.000 115.700 -0.305 0.000 2.555 220 S HA 0.246 4.716 4.470 -0.000 0.000 0.293 220 S C 0.663 175.222 174.600 -0.068 0.000 1.248 220 S CA 0.416 58.540 58.200 -0.127 0.000 1.096 220 S CB 0.420 63.620 63.200 -0.001 0.000 0.881 220 S HN 0.610 nan 8.310 nan 0.000 0.498 221 E N 4.300 124.433 120.200 -0.111 0.000 2.152 221 E HA 0.164 4.514 4.350 -0.000 0.000 0.285 221 E C -1.417 175.180 176.600 -0.004 0.000 1.043 221 E CA -0.400 55.981 56.400 -0.032 0.000 0.839 221 E CB 0.430 30.078 29.700 -0.087 0.000 1.069 221 E HN 0.614 nan 8.360 nan 0.000 0.399 222 Y N 4.142 124.495 120.300 0.089 0.000 2.434 222 Y HA 0.183 4.733 4.550 -0.000 0.000 0.341 222 Y C -0.590 175.465 175.900 0.259 0.000 0.965 222 Y CA -0.689 57.512 58.100 0.168 0.000 1.205 222 Y CB 0.525 39.095 38.460 0.183 0.000 1.121 222 Y HN 0.532 nan 8.280 nan 0.000 0.507 223 W N 7.138 128.505 121.300 0.113 0.000 2.291 223 W HA 0.530 5.190 4.660 -0.000 0.000 0.312 223 W C -0.976 175.585 176.519 0.069 0.000 1.061 223 W CA -2.044 55.349 57.345 0.082 0.000 1.296 223 W CB 0.367 29.850 29.460 0.038 0.000 1.223 223 W HN 0.379 nan 8.180 nan 0.000 0.421 224 I N 7.067 127.612 120.570 -0.040 0.000 2.578 224 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 224 I C 1.484 177.266 176.117 -0.559 0.000 1.126 224 I CA 0.571 61.725 61.300 -0.244 0.000 1.380 224 I CB 0.388 38.213 38.000 -0.291 0.000 1.408 224 I HN 0.567 nan 8.210 nan 0.000 0.532 225 T N -0.122 114.068 114.554 -0.607 0.000 3.060 225 T HA 0.130 4.479 4.350 -0.000 0.000 0.249 225 T C 0.256 174.723 174.700 -0.389 0.000 1.079 225 T CA -0.130 61.519 62.100 -0.751 0.000 1.013 225 T CB 0.215 68.560 68.868 -0.871 0.000 0.975 225 T HN 0.584 nan 8.240 nan 0.000 0.518 226 D N -0.264 119.980 120.400 -0.260 0.000 2.609 226 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 226 D C -0.668 175.556 176.300 -0.127 0.000 1.229 226 D CA -0.694 53.207 54.000 -0.165 0.000 0.808 226 D CB 1.549 42.276 40.800 -0.121 0.000 1.448 226 D HN -0.027 nan 8.370 nan 0.000 0.433 227 N N -0.498 118.145 118.700 -0.094 0.000 2.184 227 N HA 0.124 4.864 4.740 -0.000 0.000 0.206 227 N C -0.803 174.688 175.510 -0.031 0.000 1.151 227 N CA -0.079 52.930 53.050 -0.068 0.000 0.878 227 N CB 0.718 39.158 38.487 -0.078 0.000 1.014 227 N HN 0.142 nan 8.380 nan 0.000 0.512 228 S N 1.223 116.904 115.700 -0.032 0.000 2.689 228 S HA 0.337 4.807 4.470 -0.000 0.000 0.274 228 S C -2.735 171.854 174.600 -0.018 0.000 1.176 228 S CA -1.148 57.044 58.200 -0.015 0.000 1.014 228 S CB 0.814 64.008 63.200 -0.010 0.000 1.071 228 S HN 0.002 nan 8.310 nan 0.000 0.478 229 P HA 0.402 nan 4.420 nan 0.000 0.276 229 P C -0.648 176.654 177.300 0.004 0.000 1.261 229 P CA -0.445 62.657 63.100 0.003 0.000 0.800 229 P CB 0.445 32.148 31.700 0.005 0.000 1.066 230 E N 0.285 120.504 120.200 0.030 0.000 2.442 230 E HA 0.170 4.520 4.350 -0.000 0.000 0.262 230 E C -0.228 176.391 176.600 0.031 0.000 1.004 230 E CA 0.650 57.077 56.400 0.045 0.000 0.928 230 E CB -0.070 29.714 29.700 0.139 0.000 0.937 230 E HN 0.349 nan 8.360 nan 0.000 0.446 231 T N 1.694 116.247 114.554 -0.001 0.000 2.937 231 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 231 T C -0.610 174.075 174.700 -0.025 0.000 0.991 231 T CA -0.536 61.554 62.100 -0.016 0.000 0.990 231 T CB 1.351 70.182 68.868 -0.062 0.000 0.991 231 T HN 0.112 nan 8.240 nan 0.000 0.440 232 V N 3.995 123.932 119.914 0.039 0.000 2.628 232 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 232 V C -0.163 175.958 176.094 0.046 0.000 1.045 232 V CA -0.848 61.493 62.300 0.069 0.000 0.905 232 V CB 1.932 33.895 31.823 0.234 0.000 0.997 232 V HN 0.889 nan 8.190 nan 0.000 0.436 233 Q N 3.521 123.347 119.800 0.044 0.000 2.309 233 Q HA 0.775 5.115 4.340 -0.000 0.000 0.264 233 Q C -1.890 174.138 176.000 0.046 0.000 1.008 233 Q CA -0.590 55.250 55.803 0.062 0.000 0.853 233 Q CB 2.273 31.078 28.738 0.112 0.000 1.314 233 Q HN 0.482 nan 8.270 nan 0.000 0.448 234 V N 2.621 122.493 119.914 -0.071 0.000 2.459 234 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 234 V C -0.675 175.339 176.094 -0.134 0.000 1.029 234 V CA -0.839 61.306 62.300 -0.260 0.000 0.874 234 V CB 1.589 33.150 31.823 -0.437 0.000 0.985 234 V HN 0.940 nan 8.190 nan 0.000 0.438 235 c N 3.404 121.926 118.600 -0.131 0.000 2.258 235 c HA 0.291 4.860 4.570 -0.000 0.000 0.321 235 c C 1.784 175.800 174.090 -0.123 0.000 1.168 235 c CA -0.224 56.055 56.329 -0.083 0.000 1.531 235 c CB 0.181 42.653 42.510 -0.063 0.000 2.095 235 c HN 1.028 nan 8.230 nan 0.000 0.449 236 T N -0.569 113.922 114.554 -0.105 0.000 3.228 236 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 236 T C 0.871 175.527 174.700 -0.072 0.000 1.171 236 T CA 0.623 62.666 62.100 -0.094 0.000 1.056 236 T CB -0.063 68.766 68.868 -0.065 0.000 0.938 236 T HN 0.621 nan 8.240 nan 0.000 0.539 237 S N 0.005 115.663 115.700 -0.070 0.000 2.608 237 S HA 0.112 4.582 4.470 -0.000 0.000 0.261 237 S C 0.749 175.305 174.600 -0.073 0.000 1.314 237 S CA -0.521 57.644 58.200 -0.058 0.000 0.992 237 S CB 0.544 63.715 63.200 -0.048 0.000 0.935 237 S HN 0.374 nan 8.310 nan 0.000 0.564 238 D N 0.224 120.584 120.400 -0.067 0.000 2.389 238 D HA 0.196 4.835 4.640 -0.000 0.000 0.206 238 D C -0.193 176.056 176.300 -0.085 0.000 1.055 238 D CA 0.165 54.114 54.000 -0.085 0.000 0.856 238 D CB 0.280 41.040 40.800 -0.066 0.000 0.957 238 D HN 0.229 nan 8.370 nan 0.000 0.509 239 L N 1.259 122.448 121.223 -0.056 0.000 2.334 239 L HA 0.284 4.624 4.340 -0.000 0.000 0.270 239 L C 0.710 177.562 176.870 -0.029 0.000 1.018 239 L CA -0.572 54.252 54.840 -0.027 0.000 0.811 239 L CB 1.494 43.549 42.059 -0.006 0.000 1.271 239 L HN -0.105 nan 8.230 nan 0.000 0.443 240 E N 0.890 121.095 120.200 0.009 0.000 2.708 240 E HA 0.006 4.356 4.350 -0.000 0.000 0.260 240 E C -0.452 176.140 176.600 -0.013 0.000 0.937 240 E CA 0.443 56.852 56.400 0.015 0.000 0.953 240 E CB 0.519 30.259 29.700 0.067 0.000 0.915 240 E HN 0.668 nan 8.360 nan 0.000 0.487 241 T N 0.056 114.586 114.554 -0.040 0.000 2.906 241 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 241 T C 0.523 175.185 174.700 -0.063 0.000 1.061 241 T CA -0.443 61.630 62.100 -0.045 0.000 1.000 241 T CB 1.661 70.499 68.868 -0.049 0.000 1.103 241 T HN 0.282 nan 8.240 nan 0.000 0.486 242 S N 0.070 115.741 115.700 -0.049 0.000 2.881 242 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 242 S C -0.118 174.434 174.600 -0.079 0.000 0.965 242 S CA 0.210 58.376 58.200 -0.057 0.000 0.998 242 S CB -1.019 62.160 63.200 -0.034 0.000 0.795 242 S HN 0.832 nan 8.310 nan 0.000 0.518 243 D N -1.047 119.292 120.400 -0.101 0.000 2.527 243 D HA 0.344 4.984 4.640 -0.000 0.000 0.224 243 D C 0.487 176.681 176.300 -0.177 0.000 1.217 243 D CA -0.339 53.605 54.000 -0.094 0.000 0.819 243 D CB 0.230 41.013 40.800 -0.027 0.000 1.061 243 D HN 0.341 nan 8.370 nan 0.000 0.515 244 c N -0.229 118.163 118.600 -0.347 0.000 2.547 244 c HA 0.233 4.803 4.570 -0.000 0.000 0.069 244 c C 2.341 175.451 174.090 -1.633 0.000 2.301 244 c CA 0.275 56.202 56.329 -0.670 0.000 1.723 244 c CB 0.069 42.426 42.510 -0.254 0.000 2.679 244 c HN 0.356 nan 8.230 nan 0.000 0.342 245 S N 0.940 115.654 115.700 -1.643 0.000 2.547 245 S HA -0.093 4.376 4.470 -0.000 0.000 0.235 245 S C 0.879 175.291 174.600 -0.314 0.000 0.980 245 S CA 1.279 58.776 58.200 -1.170 0.000 0.941 245 S CB -1.082 61.769 63.200 -0.581 0.000 0.763 245 S HN 0.646 nan 8.310 nan 0.000 0.532 246 N N 1.653 120.203 118.700 -0.250 0.000 2.396 246 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 246 N C 1.644 177.086 175.510 -0.113 0.000 1.028 246 N CA 1.030 54.058 53.050 -0.037 0.000 0.893 246 N CB -0.102 38.367 38.487 -0.031 0.000 0.967 246 N HN 0.687 nan 8.380 nan 0.000 0.440 247 S N 0.533 116.120 115.700 -0.188 0.000 2.562 247 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 247 S C 1.516 176.115 174.600 -0.001 0.000 0.975 247 S CA 0.197 58.349 58.200 -0.081 0.000 0.918 247 S CB -0.362 62.797 63.200 -0.067 0.000 0.772 247 S HN 0.330 nan 8.310 nan 0.000 0.531 248 I N -0.670 119.904 120.570 0.007 0.000 3.793 248 I HA 0.391 4.561 4.170 -0.000 0.000 0.315 248 I C 0.480 176.636 176.117 0.067 0.000 1.275 248 I CA -0.581 60.793 61.300 0.124 0.000 1.214 248 I CB -0.615 37.529 38.000 0.240 0.000 1.018 248 I HN -0.012 nan 8.210 nan 0.000 0.439 249 V N 4.500 124.364 119.914 -0.084 0.000 2.775 249 V HA 0.189 4.309 4.120 -0.000 0.000 0.299 249 V C -0.770 175.205 176.094 -0.198 0.000 1.062 249 V CA -0.690 61.484 62.300 -0.209 0.000 1.063 249 V CB 1.050 32.684 31.823 -0.316 0.000 0.994 249 V HN 0.289 nan 8.190 nan 0.000 0.483 250 P HA 0.067 nan 4.420 nan 0.000 0.249 250 P C -0.031 176.964 177.300 -0.509 0.000 1.229 250 P CA 0.201 62.989 63.100 -0.519 0.000 0.788 250 P CB 0.031 31.354 31.700 -0.628 0.000 1.072 251 F N 2.240 122.153 119.950 -0.062 0.000 2.619 251 F HA 0.171 4.697 4.527 -0.000 0.000 0.350 251 F C 1.421 177.199 175.800 -0.037 0.000 1.259 251 F CA -0.304 57.674 58.000 -0.037 0.000 1.204 251 F CB -0.843 38.148 39.000 -0.014 0.000 1.556 251 F HN -0.166 nan 8.300 nan 0.000 0.650 252 T N -1.967 112.610 114.554 0.037 0.000 2.927 252 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 252 T C -0.100 174.639 174.700 0.064 0.000 0.998 252 T CA -0.856 61.255 62.100 0.019 0.000 1.019 252 T CB 2.084 70.909 68.868 -0.072 0.000 1.061 252 T HN 0.322 nan 8.240 nan 0.000 0.518 253 S N -0.792 114.958 115.700 0.082 0.000 2.618 253 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 253 S C 0.331 174.994 174.600 0.104 0.000 1.138 253 S CA -0.758 57.493 58.200 0.085 0.000 0.844 253 S CB 1.814 65.064 63.200 0.084 0.000 1.127 253 S HN 0.569 nan 8.310 nan 0.000 0.474 254 V N 2.881 122.853 119.914 0.097 0.000 3.212 254 V HA 0.183 4.302 4.120 -0.000 0.000 0.244 254 V C 2.015 178.204 176.094 0.159 0.000 1.151 254 V CA 0.499 62.870 62.300 0.119 0.000 1.119 254 V CB -0.357 31.511 31.823 0.075 0.000 0.838 254 V HN 0.780 nan 8.190 nan 0.000 0.470 255 L N 0.237 121.524 121.223 0.107 0.000 1.989 255 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 255 L C 2.259 179.186 176.870 0.094 0.000 1.071 255 L CA 1.994 56.889 54.840 0.092 0.000 0.749 255 L CB -0.532 41.559 42.059 0.053 0.000 0.890 255 L HN 0.311 nan 8.230 nan 0.000 0.431 256 D N -1.547 118.897 120.400 0.073 0.000 2.280 256 D HA -0.268 4.372 4.640 -0.000 0.000 0.206 256 D C 1.864 178.175 176.300 0.018 0.000 0.988 256 D CA 1.295 55.300 54.000 0.009 0.000 0.886 256 D CB -0.134 40.686 40.800 0.033 0.000 0.914 256 D HN 0.478 nan 8.370 nan 0.000 0.473 257 H N -0.730 118.400 119.070 0.099 0.000 2.548 257 H HA 0.205 4.760 4.556 -0.000 0.000 0.265 257 H C 1.301 176.871 175.328 0.403 0.000 0.969 257 H CA 0.499 56.715 56.048 0.282 0.000 1.155 257 H CB 0.047 29.973 29.762 0.274 0.000 1.394 257 H HN 0.061 nan 8.280 nan 0.000 0.570 258 L N -0.393 120.953 121.223 0.205 0.000 2.769 258 L HA 0.287 4.627 4.340 -0.000 0.000 0.240 258 L C -0.061 176.848 176.870 0.064 0.000 1.163 258 L CA -0.120 54.808 54.840 0.146 0.000 0.962 258 L CB 0.609 42.764 42.059 0.159 0.000 1.258 258 L HN 0.045 nan 8.230 nan 0.000 0.513 259 S N -0.566 115.152 115.700 0.029 0.000 2.720 259 S HA 0.500 4.969 4.470 -0.000 0.000 0.278 259 S C -1.559 172.966 174.600 -0.126 0.000 1.172 259 S CA -0.276 57.912 58.200 -0.020 0.000 1.019 259 S CB 0.822 63.994 63.200 -0.047 0.000 1.049 259 S HN 0.055 nan 8.310 nan 0.000 0.483 260 Y N 3.150 123.381 120.300 -0.115 0.000 2.350 260 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 260 Y C 0.123 175.939 175.900 -0.140 0.000 0.961 260 Y CA -0.671 57.291 58.100 -0.231 0.000 1.100 260 Y CB 0.973 39.349 38.460 -0.140 0.000 1.179 260 Y HN 0.783 nan 8.280 nan 0.000 0.454 261 F N 1.659 121.637 119.950 0.047 0.000 2.953 261 F HA -0.280 4.247 4.527 -0.000 0.000 0.292 261 F C 1.403 177.192 175.800 -0.017 0.000 0.747 261 F CA 1.377 59.387 58.000 0.017 0.000 1.222 261 F CB -1.595 37.418 39.000 0.021 0.000 1.457 261 F HN 0.823 nan 8.300 nan 0.000 0.383 262 G N -0.881 107.964 108.800 0.075 0.000 2.258 262 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 262 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 262 G C 0.203 175.140 174.900 0.061 0.000 1.006 262 G CA -0.133 45.003 45.100 0.061 0.000 0.620 262 G HN 0.428 nan 8.290 nan 0.000 0.511 263 I N 2.211 122.810 120.570 0.047 0.000 2.474 263 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 263 I C 0.813 176.962 176.117 0.053 0.000 1.048 263 I CA -0.610 60.682 61.300 -0.012 0.000 1.383 263 I CB 1.181 39.080 38.000 -0.167 0.000 1.412 263 I HN 0.314 nan 8.210 nan 0.000 0.531 264 N N 5.205 123.971 118.700 0.109 0.000 2.452 264 N HA 0.041 4.781 4.740 -0.000 0.000 0.266 264 N C -0.733 174.779 175.510 0.004 0.000 1.175 264 N CA -0.186 52.900 53.050 0.060 0.000 0.945 264 N CB 0.713 39.243 38.487 0.071 0.000 1.063 264 N HN 0.684 nan 8.380 nan 0.000 0.472 265 T N 1.318 115.823 114.554 -0.081 0.000 2.947 265 T HA 0.600 4.950 4.350 -0.000 0.000 0.337 265 T C 0.863 175.351 174.700 -0.354 0.000 1.139 265 T CA -0.162 61.777 62.100 -0.268 0.000 0.992 265 T CB 1.113 69.582 68.868 -0.664 0.000 1.043 265 T HN 0.652 nan 8.240 nan 0.000 0.498 266 G N 2.246 110.669 108.800 -0.627 0.000 3.967 266 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.210 266 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.210 266 G C 0.560 175.117 174.900 -0.572 0.000 1.127 266 G CA -0.180 44.407 45.100 -0.855 0.000 0.887 266 G HN 0.576 nan 8.290 nan 0.000 0.367 267 L N 0.613 121.709 121.223 -0.211 0.000 2.590 267 L HA 0.279 4.619 4.340 -0.000 0.000 0.227 267 L C 1.660 178.547 176.870 0.029 0.000 1.099 267 L CA 0.445 55.258 54.840 -0.045 0.000 0.872 267 L CB 0.697 42.758 42.059 0.004 0.000 1.088 267 L HN 0.656 nan 8.230 nan 0.000 0.479 268 c N 1.216 119.854 118.600 0.064 0.000 4.424 268 c HA -0.182 4.388 4.570 -0.000 0.000 0.304 268 c C 0.833 174.966 174.090 0.072 0.000 1.344 268 c CA 0.435 56.835 56.329 0.118 0.000 2.033 268 c CB -2.317 40.273 42.510 0.134 0.000 1.264 268 c HN 0.588 nan 8.230 nan 0.000 0.750 269 T N 0.000 114.595 114.554 0.068 0.000 3.816 269 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 269 T CA 0.000 62.124 62.100 0.040 0.000 1.349 269 T CB 0.000 68.890 68.868 0.037 0.000 0.612 269 T HN 0.000 nan 8.240 nan 0.000 0.658