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 3nr9_1_A DATA FIRST_RESID 137 DATA SEQUENCE SRRAKSVEDD AEGHLIYHVG DWLQERYEIV STLGEGTFGR VVQCVDHRRG DATA SEQUENCE GARVALKIIK NVEKYKEAAR LEINVLEKIN EKDPDNKNLC VQMFDWFDYH DATA SEQUENCE GHMCISFELL GLSTFDFLKD NNYLPYPIHQ VRHMAFQLCQ AVKFLHDNKL DATA SEQUENCE THTDLKPENI LFVNSDYELT XXXXXXXDER SVKSTAVRVV DFGSATFDHE DATA SEQUENCE HHSTIVSTRH YRAPEVILEL GWSQPCDVWS IGCIIFEYYV GFTLFQTHDN DATA SEQUENCE REHLAMMERI LGPIPSRMIR KTRKQKYFYR GRLDWDENTS AGRYVRENCK DATA SEQUENCE PLRRYLTSEA EEHHQLFDLI ESMLEYEPAK RLTLGEALQH PFFARLRA 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 137 S HA 0.000 nan 4.470 nan 0.000 0.327 137 S C 0.000 174.598 174.600 -0.004 0.000 1.055 137 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 137 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 138 R N 2.254 122.752 120.500 -0.003 0.000 2.873 138 R HA 0.633 4.973 4.340 -0.000 0.000 0.264 138 R C -0.626 175.679 176.300 0.008 0.000 1.026 138 R CA -1.042 55.060 56.100 0.003 0.000 1.002 138 R CB 1.210 31.512 30.300 0.003 0.000 1.174 138 R HN 0.603 nan 8.270 nan 0.000 0.488 139 R N 1.228 121.734 120.500 0.009 0.000 2.234 139 R HA 0.334 4.674 4.340 -0.000 0.000 0.324 139 R C -0.460 175.847 176.300 0.012 0.000 1.054 139 R CA -0.100 56.006 56.100 0.010 0.000 0.912 139 R CB 1.013 31.318 30.300 0.009 0.000 1.030 139 R HN 0.760 nan 8.270 nan 0.000 0.455 140 A N 4.098 126.926 122.820 0.014 0.000 2.483 140 A HA 0.087 4.407 4.320 -0.000 0.000 0.238 140 A C 0.118 177.709 177.584 0.012 0.000 1.070 140 A CA 0.228 52.274 52.037 0.015 0.000 0.770 140 A CB 0.378 19.387 19.000 0.016 0.000 1.008 140 A HN 0.961 nan 8.150 nan 0.000 0.497 141 K N -0.123 120.284 120.400 0.011 0.000 2.517 141 K HA 0.195 4.515 4.320 -0.000 0.000 0.210 141 K C -0.431 176.174 176.600 0.008 0.000 1.166 141 K CA 0.720 57.012 56.287 0.009 0.000 1.030 141 K CB 0.475 32.980 32.500 0.008 0.000 0.974 141 K HN 0.912 nan 8.250 nan 0.000 0.585 142 S N -2.152 113.554 115.700 0.009 0.000 2.615 142 S HA 0.124 4.594 4.470 -0.000 0.000 0.268 142 S C 0.847 175.453 174.600 0.010 0.000 1.146 142 S CA -0.866 57.340 58.200 0.009 0.000 0.818 142 S CB 1.093 64.298 63.200 0.009 0.000 1.111 142 S HN -0.205 nan 8.310 nan 0.000 0.465 143 V N 0.412 120.331 119.914 0.010 0.000 2.469 143 V HA -0.060 4.060 4.120 -0.000 0.000 0.251 143 V C 0.909 177.010 176.094 0.013 0.000 1.064 143 V CA 1.938 64.245 62.300 0.011 0.000 1.066 143 V CB -1.105 30.723 31.823 0.009 0.000 0.667 143 V HN 0.854 nan 8.190 nan 0.000 0.461 144 E N 0.285 120.493 120.200 0.014 0.000 2.916 144 E HA 0.241 4.590 4.350 -0.000 0.000 0.217 144 E C -0.558 176.054 176.600 0.020 0.000 1.100 144 E CA -0.195 56.216 56.400 0.019 0.000 0.891 144 E CB 0.594 30.306 29.700 0.020 0.000 1.311 144 E HN 0.385 nan 8.360 nan 0.000 0.421 145 D N 1.364 121.773 120.400 0.016 0.000 2.225 145 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 145 D C 0.513 176.816 176.300 0.005 0.000 1.052 145 D CA -0.329 53.679 54.000 0.013 0.000 0.909 145 D CB 1.296 42.104 40.800 0.014 0.000 1.186 145 D HN 0.263 nan 8.370 nan 0.000 0.431 146 D N 2.314 122.717 120.400 0.006 0.000 2.228 146 D HA -0.166 4.473 4.640 -0.000 0.000 0.203 146 D C 1.565 177.843 176.300 -0.037 0.000 0.988 146 D CA 0.726 54.714 54.000 -0.020 0.000 0.864 146 D CB 0.138 40.938 40.800 0.001 0.000 0.928 146 D HN 0.470 nan 8.370 nan 0.000 0.469 147 A N 0.838 123.668 122.820 0.018 0.000 2.121 147 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 147 A C 1.146 178.745 177.584 0.024 0.000 1.154 147 A CA 0.786 52.872 52.037 0.081 0.000 0.679 147 A CB 0.055 19.093 19.000 0.063 0.000 0.795 147 A HN 0.045 nan 8.150 nan 0.000 0.458 148 E N -1.563 118.598 120.200 -0.064 0.000 2.343 148 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 148 E C 0.963 177.459 176.600 -0.174 0.000 1.047 148 E CA 0.557 56.918 56.400 -0.065 0.000 0.874 148 E CB 0.922 30.610 29.700 -0.020 0.000 1.033 148 E HN 0.552 nan 8.360 nan 0.000 0.409 149 G N 2.079 110.836 108.800 -0.071 0.000 2.195 149 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 149 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 149 G C 0.370 175.297 174.900 0.044 0.000 0.984 149 G CA 0.052 45.132 45.100 -0.034 0.000 0.633 149 G HN 0.569 nan 8.290 nan 0.000 0.525 150 H N -0.536 118.607 119.070 0.122 0.000 2.660 150 H HA 0.465 5.021 4.556 -0.000 0.000 0.374 150 H C 0.572 175.996 175.328 0.159 0.000 1.291 150 H CA 0.358 56.482 56.048 0.127 0.000 1.437 150 H CB 1.243 31.022 29.762 0.029 0.000 1.509 150 H HN 0.361 nan 8.280 nan 0.000 0.614 151 L N 1.915 123.218 121.223 0.134 0.000 2.275 151 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 151 L C -0.322 176.572 176.870 0.040 0.000 1.046 151 L CA -0.138 54.613 54.840 -0.148 0.000 0.805 151 L CB 0.196 41.961 42.059 -0.491 0.000 1.193 151 L HN 0.390 nan 8.230 nan 0.000 0.426 152 I N 6.434 127.012 120.570 0.015 0.000 2.588 152 I HA 0.202 4.372 4.170 -0.000 0.000 0.283 152 I C -0.516 175.576 176.117 -0.041 0.000 1.119 152 I CA 0.245 61.488 61.300 -0.095 0.000 1.419 152 I CB 0.184 38.158 38.000 -0.042 0.000 1.394 152 I HN 0.760 nan 8.210 nan 0.000 0.562 153 Y N 4.026 124.149 120.300 -0.295 0.000 2.689 153 Y HA 0.607 5.156 4.550 -0.000 0.000 0.333 153 Y C -1.274 174.291 175.900 -0.558 0.000 1.208 153 Y CA -1.238 56.711 58.100 -0.251 0.000 1.055 153 Y CB 1.295 39.688 38.460 -0.111 0.000 1.304 153 Y HN 0.382 nan 8.280 nan 0.000 0.455 154 H N 0.630 119.857 119.070 0.261 0.000 2.961 154 H HA 0.502 5.058 4.556 -0.000 0.000 0.371 154 H C -0.756 174.723 175.328 0.251 0.000 1.190 154 H CA -0.760 55.389 56.048 0.168 0.000 1.138 154 H CB 2.496 32.309 29.762 0.085 0.000 1.816 154 H HN 0.882 nan 8.280 nan 0.000 0.551 155 V N -0.032 120.066 119.914 0.306 0.000 2.720 155 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 155 V C 1.170 177.385 176.094 0.202 0.000 1.071 155 V CA 1.127 63.557 62.300 0.217 0.000 1.199 155 V CB 0.263 32.179 31.823 0.155 0.000 0.900 155 V HN 1.190 nan 8.190 nan 0.000 0.494 156 G N 2.691 111.596 108.800 0.176 0.000 2.254 156 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 156 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 156 G C -0.085 175.004 174.900 0.315 0.000 1.003 156 G CA 0.138 45.368 45.100 0.217 0.000 0.622 156 G HN 0.928 nan 8.290 nan 0.000 0.507 157 D N 0.311 120.886 120.400 0.291 0.000 2.423 157 D HA 0.407 5.046 4.640 -0.000 0.000 0.238 157 D C 0.147 176.668 176.300 0.368 0.000 1.142 157 D CA 0.384 54.590 54.000 0.343 0.000 0.884 157 D CB 0.374 41.347 40.800 0.287 0.000 1.199 157 D HN 0.294 nan 8.370 nan 0.000 0.438 158 W N 1.046 122.404 121.300 0.096 0.000 2.627 158 W HA 0.523 5.183 4.660 -0.001 0.000 0.339 158 W C -0.330 176.245 176.519 0.092 0.000 1.058 158 W CA -0.626 56.773 57.345 0.090 0.000 1.223 158 W CB 0.743 30.237 29.460 0.057 0.000 1.389 158 W HN 0.026 nan 8.180 nan 0.000 0.541 159 L N 3.179 124.572 121.223 0.282 0.000 2.365 159 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 159 L C 0.160 177.156 176.870 0.209 0.000 1.000 159 L CA -1.084 53.857 54.840 0.169 0.000 0.819 159 L CB 1.768 43.819 42.059 -0.013 0.000 1.284 159 L HN 0.435 nan 8.230 nan 0.000 0.418 160 Q N 1.530 121.454 119.800 0.207 0.000 2.461 160 Q HA -0.244 4.096 4.340 -0.000 0.000 0.264 160 Q C 0.031 176.082 176.000 0.085 0.000 1.085 160 Q CA 1.175 57.026 55.803 0.080 0.000 1.006 160 Q CB -1.457 27.165 28.738 -0.192 0.000 1.437 160 Q HN 0.888 nan 8.270 nan 0.000 0.514 161 E N -1.436 118.882 120.200 0.196 0.000 2.440 161 E HA -0.321 4.029 4.350 -0.000 0.000 0.246 161 E C 0.913 177.703 176.600 0.316 0.000 1.165 161 E CA 1.276 57.817 56.400 0.234 0.000 0.726 161 E CB -0.480 29.264 29.700 0.073 0.000 1.271 161 E HN 0.626 nan 8.360 nan 0.000 0.397 162 R N -0.945 119.710 120.500 0.259 0.000 3.350 162 R HA 0.082 4.421 4.340 -0.000 0.000 0.148 162 R C -0.457 175.669 176.300 -0.290 0.000 0.732 162 R CA -0.017 56.045 56.100 -0.063 0.000 1.152 162 R CB 0.673 30.729 30.300 -0.406 0.000 1.613 162 R HN 0.073 nan 8.270 nan 0.000 0.529 163 Y N 2.297 122.562 120.300 -0.058 0.000 2.341 163 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 163 Y C -0.459 175.228 175.900 -0.355 0.000 0.997 163 Y CA -0.519 57.478 58.100 -0.172 0.000 1.149 163 Y CB 1.407 39.825 38.460 -0.069 0.000 1.171 163 Y HN 0.074 nan 8.280 nan 0.000 0.494 164 E N 4.375 124.323 120.200 -0.419 0.000 2.115 164 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 164 E C -0.894 175.581 176.600 -0.208 0.000 0.987 164 E CA -0.592 55.468 56.400 -0.567 0.000 0.797 164 E CB 0.585 29.853 29.700 -0.719 0.000 1.086 164 E HN 0.639 nan 8.360 nan 0.000 0.397 165 I N 5.201 125.700 120.570 -0.117 0.000 2.581 165 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 165 I C 0.977 177.082 176.117 -0.020 0.000 1.129 165 I CA -0.000 61.250 61.300 -0.083 0.000 1.397 165 I CB 0.962 38.898 38.000 -0.107 0.000 1.399 165 I HN 0.525 nan 8.210 nan 0.000 0.537 166 V N 4.522 124.422 119.914 -0.022 0.000 2.922 166 V HA 0.088 4.208 4.120 -0.000 0.000 0.242 166 V C 0.589 176.706 176.094 0.039 0.000 1.094 166 V CA 1.152 63.460 62.300 0.013 0.000 1.106 166 V CB 0.453 32.275 31.823 -0.001 0.000 0.799 166 V HN 0.906 nan 8.190 nan 0.000 0.474 167 S N -1.949 113.769 115.700 0.029 0.000 2.578 167 S HA 0.339 4.809 4.470 -0.000 0.000 0.272 167 S C -0.773 173.857 174.600 0.049 0.000 1.145 167 S CA -0.587 57.647 58.200 0.057 0.000 0.835 167 S CB 1.680 64.909 63.200 0.048 0.000 1.104 167 S HN 0.038 nan 8.310 nan 0.000 0.458 168 T N 2.400 117.008 114.554 0.090 0.000 2.780 168 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 168 T C 0.977 175.711 174.700 0.056 0.000 0.949 168 T CA -0.533 61.620 62.100 0.088 0.000 1.074 168 T CB 0.560 69.512 68.868 0.140 0.000 0.910 168 T HN 0.560 nan 8.240 nan 0.000 0.501 169 L N 2.105 123.355 121.223 0.045 0.000 2.513 169 L HA 0.415 4.755 4.340 -0.000 0.000 0.222 169 L C 1.304 178.207 176.870 0.055 0.000 1.096 169 L CA -0.001 54.870 54.840 0.051 0.000 0.857 169 L CB 0.114 42.205 42.059 0.054 0.000 1.026 169 L HN 0.873 nan 8.230 nan 0.000 0.469 170 G N -0.370 108.457 108.800 0.046 0.000 2.321 170 G HA2 0.178 4.138 3.960 -0.000 0.000 0.298 170 G HA3 0.178 4.138 3.960 -0.000 0.000 0.298 170 G C -2.023 172.868 174.900 -0.015 0.000 1.385 170 G CA -0.633 44.486 45.100 0.032 0.000 0.856 170 G HN -0.124 nan 8.290 nan 0.000 0.584 171 E N -0.880 119.281 120.200 -0.065 0.000 2.288 171 E HA 0.723 5.073 4.350 -0.000 0.000 0.268 171 E C -0.079 176.368 176.600 -0.255 0.000 0.885 171 E CA -0.598 55.690 56.400 -0.187 0.000 0.767 171 E CB 2.187 31.781 29.700 -0.176 0.000 1.220 171 E HN 1.096 nan 8.360 nan 0.000 0.427 172 G N -0.064 108.379 108.800 -0.594 0.000 2.725 172 G HA2 0.243 4.203 3.960 -0.000 0.000 0.288 172 G HA3 0.243 4.203 3.960 -0.000 0.000 0.288 172 G C 0.596 175.111 174.900 -0.642 0.000 1.399 172 G CA 0.024 44.756 45.100 -0.615 0.000 0.859 172 G HN 0.544 nan 8.290 nan 0.000 0.479 173 T N -1.385 112.985 114.554 -0.305 0.000 2.822 173 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 173 T C 2.011 176.383 174.700 -0.546 0.000 1.064 173 T CA 2.366 64.334 62.100 -0.220 0.000 1.131 173 T CB -0.566 68.344 68.868 0.070 0.000 0.858 173 T HN 0.715 nan 8.240 nan 0.000 0.483 174 F N 1.564 121.352 119.950 -0.271 0.000 2.325 174 F HA 0.535 5.061 4.527 -0.000 0.000 0.299 174 F C 1.195 176.824 175.800 -0.286 0.000 1.090 174 F CA -0.142 57.637 58.000 -0.368 0.000 1.392 174 F CB -0.699 38.271 39.000 -0.050 0.000 1.053 174 F HN 0.564 nan 8.300 nan 0.000 0.521 175 G N 0.180 108.632 108.800 -0.580 0.000 2.373 175 G HA2 0.299 4.259 3.960 -0.000 0.000 0.250 175 G HA3 0.299 4.259 3.960 -0.000 0.000 0.250 175 G C -1.477 173.281 174.900 -0.238 0.000 1.304 175 G CA -1.194 43.876 45.100 -0.050 0.000 0.948 175 G HN 0.219 nan 8.290 nan 0.000 0.474 176 R N -0.972 119.526 120.500 -0.002 0.000 2.803 176 R HA 0.706 5.046 4.340 -0.000 0.000 0.276 176 R C -1.101 175.277 176.300 0.130 0.000 0.978 176 R CA -0.783 55.298 56.100 -0.031 0.000 0.939 176 R CB 2.466 32.733 30.300 -0.056 0.000 1.179 176 R HN 0.370 nan 8.270 nan 0.000 0.472 177 V N 2.547 122.533 119.914 0.120 0.000 2.459 177 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 177 V C -0.129 175.977 176.094 0.019 0.000 1.029 177 V CA -0.742 61.624 62.300 0.110 0.000 0.874 177 V CB 1.682 33.600 31.823 0.159 0.000 0.985 177 V HN 0.584 nan 8.190 nan 0.000 0.438 178 V N 1.982 121.866 119.914 -0.050 0.000 2.656 178 V HA 0.598 4.717 4.120 -0.000 0.000 0.307 178 V C -0.430 175.623 176.094 -0.068 0.000 1.051 178 V CA -0.864 61.373 62.300 -0.106 0.000 0.893 178 V CB 1.665 33.301 31.823 -0.312 0.000 0.999 178 V HN 0.895 nan 8.190 nan 0.000 0.426 179 Q N 1.803 121.582 119.800 -0.034 0.000 2.296 179 Q HA 0.466 4.806 4.340 -0.000 0.000 0.262 179 Q C -1.024 174.957 176.000 -0.032 0.000 0.981 179 Q CA -0.170 55.628 55.803 -0.010 0.000 0.905 179 Q CB 1.022 29.767 28.738 0.011 0.000 1.186 179 Q HN 0.988 nan 8.270 nan 0.000 0.399 180 C N 2.701 121.992 119.300 -0.016 0.000 2.779 180 C HA 0.611 5.071 4.460 -0.000 0.000 0.314 180 C C -0.594 174.381 174.990 -0.026 0.000 1.231 180 C CA -0.847 58.158 59.018 -0.021 0.000 1.652 180 C CB 1.834 29.591 27.740 0.029 0.000 2.198 180 C HN 0.644 nan 8.230 nan 0.000 0.483 181 V N 2.166 122.012 119.914 -0.114 0.000 2.370 181 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 181 V C -0.238 175.651 176.094 -0.343 0.000 1.029 181 V CA 0.067 62.219 62.300 -0.246 0.000 0.870 181 V CB 1.273 32.880 31.823 -0.360 0.000 0.984 181 V HN 0.832 nan 8.190 nan 0.000 0.451 182 D N 2.841 123.084 120.400 -0.261 0.000 2.295 182 D HA 0.222 4.862 4.640 -0.000 0.000 0.248 182 D C 0.469 176.519 176.300 -0.418 0.000 1.154 182 D CA -0.026 53.799 54.000 -0.292 0.000 0.857 182 D CB 0.997 41.731 40.800 -0.111 0.000 1.117 182 D HN 0.637 nan 8.370 nan 0.000 0.468 183 H N 1.972 120.870 119.070 -0.287 0.000 2.622 183 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 183 H C 0.830 176.086 175.328 -0.120 0.000 0.977 183 H CA 0.043 55.997 56.048 -0.158 0.000 1.179 183 H CB 0.711 30.423 29.762 -0.083 0.000 1.458 183 H HN 0.153 nan 8.280 nan 0.000 0.531 184 R N 0.675 121.115 120.500 -0.100 0.000 2.568 184 R HA 0.260 4.599 4.340 -0.000 0.000 0.288 184 R C 0.261 176.491 176.300 -0.117 0.000 1.077 184 R CA 0.134 56.175 56.100 -0.099 0.000 1.102 184 R CB 0.432 30.648 30.300 -0.139 0.000 1.278 184 R HN 0.082 nan 8.270 nan 0.000 0.560 185 R N -0.971 119.455 120.500 -0.124 0.000 2.430 185 R HA 0.074 4.413 4.340 -0.000 0.000 0.325 185 R C 0.054 176.274 176.300 -0.132 0.000 1.048 185 R CA 0.451 56.466 56.100 -0.142 0.000 1.183 185 R CB 0.616 30.809 30.300 -0.178 0.000 1.406 185 R HN 0.361 nan 8.270 nan 0.000 0.694 186 G N -0.574 108.169 108.800 -0.096 0.000 2.234 186 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 186 G C 0.729 175.574 174.900 -0.090 0.000 0.987 186 G CA 0.366 45.420 45.100 -0.077 0.000 0.625 186 G HN 1.083 nan 8.290 nan 0.000 0.532 187 G N -0.894 107.809 108.800 -0.161 0.000 2.179 187 G HA2 0.277 4.237 3.960 -0.000 0.000 0.220 187 G HA3 0.277 4.237 3.960 -0.000 0.000 0.220 187 G C 0.955 175.742 174.900 -0.189 0.000 0.990 187 G CA 1.028 45.990 45.100 -0.230 0.000 0.646 187 G HN 2.329 nan 8.290 nan 0.000 0.517 188 A N 0.967 123.705 122.820 -0.137 0.000 2.598 188 A HA 0.389 4.708 4.320 -0.000 0.000 0.239 188 A C 0.938 178.491 177.584 -0.052 0.000 1.032 188 A CA 0.611 52.600 52.037 -0.079 0.000 0.760 188 A CB 0.119 19.067 19.000 -0.086 0.000 0.946 188 A HN 0.466 nan 8.150 nan 0.000 0.512 189 R N 1.282 121.780 120.500 -0.004 0.000 2.267 189 R HA 0.349 4.689 4.340 -0.000 0.000 0.319 189 R C 0.127 176.491 176.300 0.107 0.000 1.067 189 R CA 0.039 56.155 56.100 0.025 0.000 0.936 189 R CB 0.594 30.909 30.300 0.024 0.000 1.006 189 R HN 0.751 nan 8.270 nan 0.000 0.452 190 V N -0.912 119.079 119.914 0.128 0.000 3.113 190 V HA 0.877 4.996 4.120 -0.000 0.000 0.316 190 V C -0.398 175.767 176.094 0.117 0.000 1.125 190 V CA -1.231 61.188 62.300 0.198 0.000 1.026 190 V CB 2.099 34.108 31.823 0.310 0.000 1.080 190 V HN 0.718 nan 8.190 nan 0.000 0.444 191 A N 2.672 125.566 122.820 0.123 0.000 2.249 191 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 191 A C -0.853 176.778 177.584 0.077 0.000 1.290 191 A CA -0.427 51.672 52.037 0.103 0.000 0.893 191 A CB 0.559 19.644 19.000 0.142 0.000 1.165 191 A HN 1.074 nan 8.150 nan 0.000 0.530 192 L N 2.363 123.572 121.223 -0.022 0.000 2.282 192 L HA 0.447 4.786 4.340 -0.000 0.000 0.288 192 L C 0.249 177.093 176.870 -0.044 0.000 1.033 192 L CA -0.079 54.682 54.840 -0.131 0.000 0.807 192 L CB 1.254 43.156 42.059 -0.262 0.000 1.209 192 L HN 0.662 nan 8.230 nan 0.000 0.423 193 K N 5.935 126.329 120.400 -0.010 0.000 2.281 193 K HA 0.501 4.821 4.320 -0.000 0.000 0.272 193 K C -1.144 175.469 176.600 0.020 0.000 1.048 193 K CA -0.342 56.002 56.287 0.095 0.000 0.898 193 K CB 0.486 33.105 32.500 0.198 0.000 1.128 193 K HN 0.616 nan 8.250 nan 0.000 0.460 194 I N 6.296 126.906 120.570 0.067 0.000 2.330 194 I HA 0.244 4.413 4.170 -0.000 0.000 0.289 194 I C -0.109 176.130 176.117 0.204 0.000 1.001 194 I CA -0.915 60.421 61.300 0.060 0.000 1.193 194 I CB 1.069 39.065 38.000 -0.006 0.000 1.345 194 I HN 0.445 nan 8.210 nan 0.000 0.461 195 I N 5.932 126.633 120.570 0.218 0.000 2.499 195 I HA 0.277 4.447 4.170 -0.000 0.000 0.296 195 I C 0.716 177.013 176.117 0.301 0.000 0.992 195 I CA -0.766 60.690 61.300 0.259 0.000 1.297 195 I CB 0.958 39.073 38.000 0.192 0.000 1.410 195 I HN 0.529 nan 8.210 nan 0.000 0.507 196 K N 2.852 123.369 120.400 0.195 0.000 2.397 196 K HA -0.100 4.220 4.320 -0.000 0.000 0.265 196 K C 0.539 177.189 176.600 0.082 0.000 0.982 196 K CA 0.114 56.490 56.287 0.148 0.000 0.931 196 K CB 0.281 32.727 32.500 -0.089 0.000 0.943 196 K HN 0.350 nan 8.250 nan 0.000 0.501 197 N N 1.784 120.439 118.700 -0.075 0.000 3.052 197 N HA 0.094 4.834 4.740 -0.000 0.000 0.302 197 N C -1.688 173.792 175.510 -0.050 0.000 1.332 197 N CA -0.139 52.752 53.050 -0.265 0.000 1.129 197 N CB -0.046 38.156 38.487 -0.476 0.000 1.436 197 N HN 0.215 nan 8.380 nan 0.000 0.536 198 V N 0.293 120.240 119.914 0.055 0.000 2.841 198 V HA 0.226 4.345 4.120 -0.000 0.000 0.310 198 V C 1.132 177.266 176.094 0.066 0.000 1.090 198 V CA -0.780 61.572 62.300 0.087 0.000 0.930 198 V CB 2.113 34.048 31.823 0.186 0.000 1.014 198 V HN 0.216 nan 8.190 nan 0.000 0.425 199 E N 2.020 122.227 120.200 0.011 0.000 2.058 199 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 199 E C 1.968 178.547 176.600 -0.035 0.000 0.997 199 E CA 2.098 58.492 56.400 -0.009 0.000 0.801 199 E CB 0.002 29.691 29.700 -0.019 0.000 0.746 199 E HN 0.777 nan 8.360 nan 0.000 0.450 200 K N -0.192 120.139 120.400 -0.115 0.000 2.097 200 K HA -0.182 4.137 4.320 -0.000 0.000 0.206 200 K C 1.630 178.124 176.600 -0.177 0.000 1.049 200 K CA 1.514 57.680 56.287 -0.202 0.000 0.933 200 K CB -0.312 31.978 32.500 -0.350 0.000 0.717 200 K HN 0.144 nan 8.250 nan 0.000 0.442 201 Y N 1.570 121.885 120.300 0.025 0.000 2.337 201 Y HA 0.056 4.605 4.550 -0.000 0.000 0.293 201 Y C 2.439 178.361 175.900 0.035 0.000 1.123 201 Y CA 0.909 59.038 58.100 0.049 0.000 1.201 201 Y CB -0.108 38.396 38.460 0.073 0.000 1.011 201 Y HN 0.083 nan 8.280 nan 0.000 0.545 202 K N 0.216 120.708 120.400 0.153 0.000 2.103 202 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 202 K C 1.959 178.580 176.600 0.034 0.000 1.052 202 K CA 1.119 57.456 56.287 0.082 0.000 0.945 202 K CB 0.101 32.633 32.500 0.053 0.000 0.722 202 K HN 0.052 nan 8.250 nan 0.000 0.443 203 E N 0.700 120.912 120.200 0.019 0.000 2.031 203 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 203 E C 1.919 178.518 176.600 -0.002 0.000 0.994 203 E CA 1.324 57.724 56.400 -0.001 0.000 0.800 203 E CB -0.347 29.347 29.700 -0.010 0.000 0.752 203 E HN 0.409 nan 8.360 nan 0.000 0.447 204 A N 1.170 123.998 122.820 0.013 0.000 1.948 204 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 204 A C 2.370 179.954 177.584 -0.001 0.000 1.177 204 A CA 2.470 54.516 52.037 0.015 0.000 0.636 204 A CB -0.595 18.436 19.000 0.053 0.000 0.815 204 A HN 0.290 nan 8.150 nan 0.000 0.449 205 A N -0.826 122.000 122.820 0.010 0.000 1.968 205 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 205 A C 2.227 179.747 177.584 -0.107 0.000 1.169 205 A CA 1.247 53.265 52.037 -0.031 0.000 0.638 205 A CB -0.365 18.636 19.000 0.001 0.000 0.812 205 A HN 0.539 nan 8.150 nan 0.000 0.446 206 R N -1.102 119.335 120.500 -0.105 0.000 2.075 206 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 206 R C 1.872 178.083 176.300 -0.148 0.000 1.126 206 R CA 1.183 57.177 56.100 -0.175 0.000 0.963 206 R CB -0.449 29.779 30.300 -0.121 0.000 0.858 206 R HN 0.385 nan 8.270 nan 0.000 0.435 207 L N 1.210 122.390 121.223 -0.073 0.000 2.012 207 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 207 L C 2.335 179.176 176.870 -0.048 0.000 1.073 207 L CA 1.764 56.582 54.840 -0.035 0.000 0.748 207 L CB -0.689 41.362 42.059 -0.014 0.000 0.891 207 L HN 0.227 nan 8.230 nan 0.000 0.431 208 E N -0.391 119.774 120.200 -0.058 0.000 2.110 208 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 208 E C 2.357 178.915 176.600 -0.070 0.000 0.988 208 E CA 1.156 57.538 56.400 -0.031 0.000 0.804 208 E CB -0.075 29.619 29.700 -0.009 0.000 0.745 208 E HN 0.491 nan 8.360 nan 0.000 0.458 209 I N 2.281 122.747 120.570 -0.173 0.000 2.113 209 I HA -0.319 3.850 4.170 -0.000 0.000 0.238 209 I C 2.443 178.444 176.117 -0.192 0.000 1.070 209 I CA 1.498 62.619 61.300 -0.298 0.000 1.332 209 I CB -0.535 37.039 38.000 -0.710 0.000 1.044 209 I HN 0.297 nan 8.210 nan 0.000 0.402 210 N N 1.044 119.660 118.700 -0.140 0.000 2.396 210 N HA -0.104 4.635 4.740 -0.000 0.000 0.180 210 N C 1.659 177.203 175.510 0.057 0.000 1.028 210 N CA 1.020 54.056 53.050 -0.023 0.000 0.893 210 N CB -0.626 37.868 38.487 0.011 0.000 0.967 210 N HN 0.212 nan 8.380 nan 0.000 0.440 211 V N 1.607 121.538 119.914 0.028 0.000 2.343 211 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 211 V C 2.598 178.614 176.094 -0.130 0.000 1.051 211 V CA 1.178 63.463 62.300 -0.025 0.000 1.036 211 V CB -0.520 31.213 31.823 -0.149 0.000 0.654 211 V HN 0.209 nan 8.190 nan 0.000 0.451 212 L N -0.465 120.671 121.223 -0.145 0.000 2.093 212 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 212 L C 2.577 179.437 176.870 -0.017 0.000 1.085 212 L CA 1.424 56.185 54.840 -0.132 0.000 0.755 212 L CB -0.586 41.447 42.059 -0.043 0.000 0.904 212 L HN 0.392 nan 8.230 nan 0.000 0.435 213 E N 0.539 120.755 120.200 0.027 0.000 2.051 213 E HA -0.239 4.110 4.350 -0.000 0.000 0.192 213 E C 2.510 179.157 176.600 0.079 0.000 0.991 213 E CA 1.568 58.017 56.400 0.081 0.000 0.799 213 E CB -0.202 29.561 29.700 0.106 0.000 0.748 213 E HN 0.502 nan 8.360 nan 0.000 0.449 214 K N 1.297 121.747 120.400 0.085 0.000 2.280 214 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 214 K C 1.781 178.447 176.600 0.110 0.000 1.047 214 K CA 1.152 57.501 56.287 0.105 0.000 0.942 214 K CB -0.812 31.790 32.500 0.171 0.000 0.739 214 K HN 0.111 nan 8.250 nan 0.000 0.457 215 I N 1.017 121.634 120.570 0.079 0.000 2.286 215 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 215 I C 1.938 178.134 176.117 0.133 0.000 1.104 215 I CA 0.872 62.255 61.300 0.138 0.000 1.397 215 I CB -0.107 37.895 38.000 0.004 0.000 1.072 215 I HN 0.398 nan 8.210 nan 0.000 0.417 216 N N 0.580 119.327 118.700 0.079 0.000 2.244 216 N HA -0.220 4.520 4.740 -0.000 0.000 0.183 216 N C 1.705 177.267 175.510 0.087 0.000 1.016 216 N CA 1.044 54.139 53.050 0.075 0.000 0.866 216 N CB -0.214 38.322 38.487 0.082 0.000 0.980 216 N HN 0.445 nan 8.380 nan 0.000 0.430 217 E N 0.811 121.067 120.200 0.095 0.000 2.204 217 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 217 E C 0.915 177.575 176.600 0.101 0.000 0.990 217 E CA 0.896 57.348 56.400 0.087 0.000 0.821 217 E CB 0.282 30.029 29.700 0.078 0.000 0.750 217 E HN 0.153 nan 8.360 nan 0.000 0.477 218 K N 0.085 120.577 120.400 0.152 0.000 2.355 218 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 218 K C -0.436 176.298 176.600 0.225 0.000 1.039 218 K CA 0.214 56.623 56.287 0.203 0.000 1.075 218 K CB 0.727 33.381 32.500 0.256 0.000 0.870 218 K HN -0.001 nan 8.250 nan 0.000 0.540 219 D N 0.367 120.848 120.400 0.136 0.000 2.411 219 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 219 D C -2.277 174.026 176.300 0.006 0.000 1.307 219 D CA -1.401 52.608 54.000 0.014 0.000 0.930 219 D CB 1.558 42.244 40.800 -0.189 0.000 1.395 219 D HN -0.238 nan 8.370 nan 0.000 0.536 220 P HA 0.050 nan 4.420 nan 0.000 0.217 220 P C 0.836 178.148 177.300 0.020 0.000 1.151 220 P CA 1.168 64.286 63.100 0.030 0.000 0.828 220 P CB 0.147 31.867 31.700 0.033 0.000 0.788 221 D N -1.106 119.295 120.400 0.002 0.000 2.325 221 D HA 0.044 4.684 4.640 -0.000 0.000 0.234 221 D C 0.785 177.077 176.300 -0.014 0.000 1.122 221 D CA 0.130 54.130 54.000 0.000 0.000 0.850 221 D CB -1.452 39.346 40.800 -0.003 0.000 0.921 221 D HN -0.001 nan 8.370 nan 0.000 0.513 222 N N -1.795 116.886 118.700 -0.032 0.000 2.696 222 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 222 N C 1.330 176.783 175.510 -0.094 0.000 1.090 222 N CA 1.498 54.512 53.050 -0.060 0.000 0.716 222 N CB -1.748 36.734 38.487 -0.007 0.000 1.020 222 N HN 0.721 nan 8.380 nan 0.000 0.548 223 K N 0.274 120.603 120.400 -0.118 0.000 2.432 223 K HA 0.028 4.347 4.320 -0.000 0.000 0.196 223 K C 1.461 177.939 176.600 -0.203 0.000 1.038 223 K CA 1.151 57.364 56.287 -0.123 0.000 0.986 223 K CB -0.674 31.773 32.500 -0.089 0.000 0.782 223 K HN 0.726 nan 8.250 nan 0.000 0.485 224 N N 0.897 119.392 118.700 -0.342 0.000 2.520 224 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 224 N C 0.789 176.089 175.510 -0.349 0.000 1.068 224 N CA 1.101 53.817 53.050 -0.557 0.000 0.911 224 N CB -0.287 37.475 38.487 -1.208 0.000 0.961 224 N HN 0.487 nan 8.380 nan 0.000 0.446 225 L N -1.812 119.279 121.223 -0.221 0.000 4.950 225 L HA -0.215 4.125 4.340 -0.000 0.000 0.413 225 L C -0.623 176.190 176.870 -0.095 0.000 1.020 225 L CA 0.073 54.825 54.840 -0.147 0.000 1.239 225 L CB -2.510 39.454 42.059 -0.158 0.000 2.004 225 L HN 0.260 nan 8.230 nan 0.000 0.658 226 C N 0.059 119.311 119.300 -0.079 0.000 2.398 226 C HA 0.551 5.011 4.460 -0.000 0.000 0.364 226 C C 1.234 176.228 174.990 0.006 0.000 1.219 226 C CA -0.563 58.483 59.018 0.046 0.000 2.312 226 C CB 1.837 29.638 27.740 0.103 0.000 2.428 226 C HN 0.171 nan 8.230 nan 0.000 0.564 227 V N 2.900 122.842 119.914 0.046 0.000 2.872 227 V HA 0.067 4.187 4.120 -0.000 0.000 0.307 227 V C 0.274 176.375 176.094 0.011 0.000 1.072 227 V CA 0.494 62.777 62.300 -0.028 0.000 1.148 227 V CB 1.044 32.771 31.823 -0.161 0.000 0.954 227 V HN 0.903 nan 8.190 nan 0.000 0.490 228 Q N 5.691 125.478 119.800 -0.021 0.000 2.331 228 Q HA 0.345 4.684 4.340 -0.000 0.000 0.257 228 Q C -0.363 175.581 176.000 -0.094 0.000 0.957 228 Q CA -0.394 55.383 55.803 -0.042 0.000 0.923 228 Q CB 1.230 29.934 28.738 -0.057 0.000 1.212 228 Q HN 0.852 nan 8.270 nan 0.000 0.443 229 M N 3.869 123.484 119.600 0.025 0.000 2.180 229 M HA 0.173 4.653 4.480 -0.000 0.000 0.358 229 M C -0.907 175.379 176.300 -0.024 0.000 1.233 229 M CA -0.120 55.127 55.300 -0.088 0.000 1.114 229 M CB 0.520 33.117 32.600 -0.006 0.000 1.594 229 M HN 0.643 nan 8.290 nan 0.000 0.467 230 F N 1.807 121.759 119.950 0.004 0.000 2.208 230 F HA 0.189 4.716 4.527 -0.000 0.000 0.282 230 F C 1.217 177.046 175.800 0.048 0.000 1.071 230 F CA 0.288 58.311 58.000 0.039 0.000 1.228 230 F CB -0.289 38.743 39.000 0.054 0.000 1.088 230 F HN 0.626 nan 8.300 nan 0.000 0.512 231 D N -1.826 118.724 120.400 0.251 0.000 2.752 231 D HA 0.207 4.847 4.640 -0.000 0.000 0.313 231 D C -1.275 175.153 176.300 0.214 0.000 1.225 231 D CA -0.672 53.435 54.000 0.178 0.000 0.976 231 D CB 1.802 42.688 40.800 0.143 0.000 1.443 231 D HN 0.239 nan 8.370 nan 0.000 0.515 232 W N -0.451 120.931 121.300 0.136 0.000 3.137 232 W HA 0.669 5.328 4.660 -0.000 0.000 0.324 232 W C -2.099 174.574 176.519 0.258 0.000 1.253 232 W CA -1.379 55.997 57.345 0.051 0.000 1.183 232 W CB 0.643 30.072 29.460 -0.051 0.000 1.424 232 W HN 0.468 nan 8.180 nan 0.000 0.566 233 F N -0.254 119.922 119.950 0.375 0.000 2.725 233 F HA 0.375 4.902 4.527 -0.000 0.000 0.309 233 F C -1.265 174.740 175.800 0.341 0.000 1.132 233 F CA -1.157 56.999 58.000 0.261 0.000 0.957 233 F CB 1.017 40.072 39.000 0.092 0.000 1.286 233 F HN 0.206 nan 8.300 nan 0.000 0.440 234 D N 1.458 122.128 120.400 0.450 0.000 2.308 234 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 234 D C -1.722 174.826 176.300 0.413 0.000 1.127 234 D CA 0.256 54.449 54.000 0.322 0.000 0.876 234 D CB 1.153 42.104 40.800 0.253 0.000 1.176 234 D HN 0.708 nan 8.370 nan 0.000 0.446 235 Y N 3.746 124.189 120.300 0.239 0.000 2.488 235 Y HA 0.178 4.728 4.550 -0.000 0.000 0.330 235 Y C -0.312 175.771 175.900 0.305 0.000 1.013 235 Y CA -0.595 57.666 58.100 0.270 0.000 1.304 235 Y CB 0.003 38.710 38.460 0.411 0.000 1.098 235 Y HN 0.636 nan 8.280 nan 0.000 0.498 236 H N 3.365 122.392 119.070 -0.071 0.000 2.594 236 H HA -0.223 4.333 4.556 -0.000 0.000 0.316 236 H C 1.381 176.751 175.328 0.071 0.000 1.107 236 H CA 1.595 57.620 56.048 -0.038 0.000 1.133 236 H CB -1.185 28.489 29.762 -0.145 0.000 1.459 236 H HN 1.085 nan 8.280 nan 0.000 0.411 237 G N -1.415 107.462 108.800 0.128 0.000 2.232 237 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 237 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 237 G C -0.121 174.764 174.900 -0.025 0.000 0.996 237 G CA 0.119 45.230 45.100 0.018 0.000 0.626 237 G HN 0.700 nan 8.290 nan 0.000 0.509 238 H N 1.269 120.462 119.070 0.204 0.000 2.652 238 H HA 0.623 5.179 4.556 -0.000 0.000 0.298 238 H C 0.825 176.233 175.328 0.133 0.000 1.076 238 H CA -0.533 55.629 56.048 0.190 0.000 1.360 238 H CB 0.693 30.608 29.762 0.255 0.000 1.421 238 H HN 0.112 nan 8.280 nan 0.000 0.464 239 M N 2.372 122.067 119.600 0.158 0.000 2.228 239 M HA 0.142 4.622 4.480 -0.000 0.000 0.351 239 M C -0.306 175.958 176.300 -0.060 0.000 1.233 239 M CA -0.096 55.236 55.300 0.053 0.000 1.129 239 M CB 0.399 33.016 32.600 0.028 0.000 1.604 239 M HN 0.631 nan 8.290 nan 0.000 0.457 240 C N 5.047 124.162 119.300 -0.309 0.000 2.482 240 C HA 0.743 5.203 4.460 -0.000 0.000 0.317 240 C C -0.046 174.655 174.990 -0.482 0.000 1.197 240 C CA -0.897 57.794 59.018 -0.545 0.000 1.432 240 C CB 1.045 28.089 27.740 -1.161 0.000 2.062 240 C HN 0.795 nan 8.230 nan 0.000 0.471 241 I N 2.175 122.535 120.570 -0.349 0.000 2.498 241 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 241 I C -0.063 175.716 176.117 -0.563 0.000 1.032 241 I CA -0.003 61.062 61.300 -0.393 0.000 1.073 241 I CB 1.898 39.645 38.000 -0.422 0.000 1.251 241 I HN 0.549 nan 8.210 nan 0.000 0.426 242 S N 5.604 120.993 115.700 -0.519 0.000 2.442 242 S HA 0.734 5.203 4.470 -0.000 0.000 0.297 242 S C -1.008 173.245 174.600 -0.578 0.000 1.131 242 S CA -0.270 57.716 58.200 -0.358 0.000 1.092 242 S CB 0.274 63.476 63.200 0.003 0.000 0.998 242 S HN 0.323 nan 8.310 nan 0.000 0.478 243 F N 2.024 121.884 119.950 -0.150 0.000 2.577 243 F HA 0.369 4.895 4.527 -0.000 0.000 0.318 243 F C 0.286 175.847 175.800 -0.397 0.000 1.065 243 F CA -1.249 56.524 58.000 -0.378 0.000 0.929 243 F CB 1.205 40.077 39.000 -0.214 0.000 1.237 243 F HN 0.614 nan 8.300 nan 0.000 0.468 244 E N 1.345 121.269 120.200 -0.461 0.000 2.502 244 E HA 0.109 4.458 4.350 -0.000 0.000 0.261 244 E C -0.735 175.903 176.600 0.062 0.000 0.974 244 E CA -0.476 55.887 56.400 -0.062 0.000 0.936 244 E CB 0.630 30.318 29.700 -0.019 0.000 0.926 244 E HN 0.455 nan 8.360 nan 0.000 0.459 245 L N 4.546 125.842 121.223 0.122 0.000 2.418 245 L HA 0.155 4.495 4.340 -0.000 0.000 0.274 245 L C -0.680 176.230 176.870 0.066 0.000 1.135 245 L CA 0.518 55.412 54.840 0.089 0.000 0.870 245 L CB 0.022 42.136 42.059 0.091 0.000 1.154 245 L HN 0.651 nan 8.230 nan 0.000 0.462 246 L N 3.682 124.932 121.223 0.046 0.000 2.849 246 L HA 0.769 5.108 4.340 -0.000 0.000 0.230 246 L C 0.922 177.835 176.870 0.072 0.000 1.589 246 L CA -0.452 54.416 54.840 0.047 0.000 1.664 246 L CB 0.286 42.352 42.059 0.012 0.000 2.392 246 L HN 0.670 nan 8.230 nan 0.000 0.586 247 G N -0.831 108.029 108.800 0.100 0.000 3.107 247 G HA2 0.554 4.514 3.960 -0.000 0.000 0.232 247 G HA3 0.554 4.514 3.960 -0.000 0.000 0.232 247 G C -0.789 174.209 174.900 0.163 0.000 1.339 247 G CA -0.897 44.289 45.100 0.144 0.000 1.033 247 G HN 0.238 nan 8.290 nan 0.000 0.567 248 L N 1.015 122.377 121.223 0.231 0.000 2.483 248 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 248 L C 1.484 178.492 176.870 0.229 0.000 1.220 248 L CA -0.358 54.624 54.840 0.237 0.000 0.833 248 L CB 0.959 43.198 42.059 0.300 0.000 1.102 248 L HN 0.664 nan 8.230 nan 0.000 0.490 249 S N -0.541 115.250 115.700 0.151 0.000 2.589 249 S HA 0.032 4.502 4.470 -0.000 0.000 0.265 249 S C 1.208 175.847 174.600 0.066 0.000 1.342 249 S CA -0.137 58.099 58.200 0.060 0.000 1.005 249 S CB 1.216 64.482 63.200 0.111 0.000 0.909 249 S HN 0.787 nan 8.310 nan 0.000 0.555 250 T N -0.671 113.802 114.554 -0.135 0.000 2.915 250 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 250 T C 1.314 176.197 174.700 0.304 0.000 1.071 250 T CA 1.079 63.104 62.100 -0.125 0.000 1.132 250 T CB -0.695 67.998 68.868 -0.292 0.000 0.878 250 T HN 0.628 nan 8.240 nan 0.000 0.479 251 F N 2.719 122.761 119.950 0.154 0.000 2.098 251 F HA 0.025 4.552 4.527 -0.000 0.000 0.294 251 F C 1.924 177.796 175.800 0.120 0.000 1.107 251 F CA 1.362 59.462 58.000 0.166 0.000 1.234 251 F CB -0.422 38.647 39.000 0.116 0.000 1.002 251 F HN 0.050 nan 8.300 nan 0.000 0.472 252 D N -0.235 120.196 120.400 0.051 0.000 2.178 252 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 252 D C 2.177 178.398 176.300 -0.131 0.000 0.974 252 D CA 1.268 55.196 54.000 -0.120 0.000 0.841 252 D CB -0.536 40.318 40.800 0.090 0.000 0.953 252 D HN 0.369 nan 8.370 nan 0.000 0.478 253 F N 1.585 121.507 119.950 -0.046 0.000 2.102 253 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 253 F C 2.183 177.843 175.800 -0.233 0.000 1.105 253 F CA 0.818 58.797 58.000 -0.034 0.000 1.239 253 F CB -0.182 38.974 39.000 0.261 0.000 0.991 253 F HN -0.124 nan 8.300 nan 0.000 0.474 254 L N 1.326 122.556 121.223 0.012 0.000 1.971 254 L HA -0.250 4.089 4.340 -0.000 0.000 0.215 254 L C 2.472 178.921 176.870 -0.702 0.000 1.072 254 L CA 2.292 56.945 54.840 -0.312 0.000 0.758 254 L CB -1.303 40.649 42.059 -0.178 0.000 0.889 254 L HN 0.233 nan 8.230 nan 0.000 0.433 255 K N -0.669 119.133 120.400 -0.997 0.000 2.020 255 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 255 K C 1.608 177.762 176.600 -0.742 0.000 1.050 255 K CA 2.144 57.661 56.287 -1.282 0.000 0.929 255 K CB -0.396 31.448 32.500 -1.093 0.000 0.714 255 K HN 0.423 nan 8.250 nan 0.000 0.443 256 D N 0.340 120.405 120.400 -0.558 0.000 2.350 256 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 256 D C 0.799 176.796 176.300 -0.506 0.000 0.968 256 D CA 0.787 54.517 54.000 -0.450 0.000 0.894 256 D CB -0.229 40.319 40.800 -0.419 0.000 0.909 256 D HN 0.233 nan 8.370 nan 0.000 0.520 257 N N 0.644 119.001 118.700 -0.571 0.000 2.380 257 N HA -0.013 4.727 4.740 -0.000 0.000 0.255 257 N C -0.635 174.676 175.510 -0.330 0.000 1.158 257 N CA -0.226 52.534 53.050 -0.484 0.000 0.878 257 N CB -0.367 37.791 38.487 -0.549 0.000 1.138 257 N HN -0.163 nan 8.380 nan 0.000 0.509 258 N N 0.809 119.330 118.700 -0.299 0.000 2.725 258 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 258 N C -0.749 174.773 175.510 0.020 0.000 1.103 258 N CA 0.977 53.963 53.050 -0.107 0.000 0.707 258 N CB -1.667 36.786 38.487 -0.056 0.000 1.043 258 N HN 0.496 nan 8.380 nan 0.000 0.553 259 Y N -2.963 117.258 120.300 -0.132 0.000 4.324 259 Y HA -0.277 4.273 4.550 -0.000 0.000 0.224 259 Y C 0.758 176.609 175.900 -0.082 0.000 1.113 259 Y CA 0.484 58.532 58.100 -0.087 0.000 1.887 259 Y CB -1.819 36.636 38.460 -0.009 0.000 1.602 259 Y HN 0.328 nan 8.280 nan 0.000 0.654 260 L N 3.528 124.716 121.223 -0.059 0.000 2.418 260 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 260 L C -1.525 175.245 176.870 -0.166 0.000 1.135 260 L CA -1.748 53.042 54.840 -0.083 0.000 0.870 260 L CB 0.432 42.432 42.059 -0.098 0.000 1.154 260 L HN -0.135 nan 8.230 nan 0.000 0.462 261 P HA 0.029 nan 4.420 nan 0.000 0.272 261 P C -1.041 176.151 177.300 -0.180 0.000 1.230 261 P CA -0.228 62.774 63.100 -0.163 0.000 0.788 261 P CB 0.373 31.973 31.700 -0.166 0.000 0.949 262 Y N 0.886 121.162 120.300 -0.039 0.000 2.425 262 Y HA 0.161 4.711 4.550 -0.000 0.000 0.331 262 Y C -1.340 174.514 175.900 -0.075 0.000 1.157 262 Y CA -1.464 56.595 58.100 -0.069 0.000 1.372 262 Y CB -1.097 37.294 38.460 -0.115 0.000 1.253 262 Y HN 0.322 nan 8.280 nan 0.000 0.536 263 P HA -0.051 nan 4.420 nan 0.000 0.269 263 P C 1.008 178.326 177.300 0.029 0.000 1.211 263 P CA 0.128 63.252 63.100 0.040 0.000 0.781 263 P CB 0.744 32.469 31.700 0.041 0.000 0.877 264 I N 1.823 122.471 120.570 0.131 0.000 2.286 264 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 264 I C 2.284 178.490 176.117 0.148 0.000 1.115 264 I CA 1.296 62.699 61.300 0.171 0.000 1.392 264 I CB -0.309 37.768 38.000 0.129 0.000 1.065 264 I HN 0.477 nan 8.210 nan 0.000 0.418 265 H N 0.354 119.485 119.070 0.101 0.000 2.389 265 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 265 H C 1.664 177.033 175.328 0.068 0.000 1.081 265 H CA 1.257 57.335 56.048 0.051 0.000 1.345 265 H CB -0.653 29.121 29.762 0.020 0.000 1.393 265 H HN 0.509 nan 8.280 nan 0.000 0.520 266 Q N 0.776 120.235 119.800 -0.568 0.000 2.083 266 Q HA -0.029 4.311 4.340 -0.000 0.000 0.198 266 Q C 2.799 178.725 176.000 -0.124 0.000 0.969 266 Q CA 1.265 56.874 55.803 -0.324 0.000 0.838 266 Q CB 0.100 28.619 28.738 -0.366 0.000 0.900 266 Q HN 0.293 nan 8.270 nan 0.000 0.436 267 V N 1.374 121.266 119.914 -0.036 0.000 2.332 267 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 267 V C 2.417 178.647 176.094 0.226 0.000 1.055 267 V CA 2.152 64.502 62.300 0.083 0.000 1.038 267 V CB -0.632 31.319 31.823 0.212 0.000 0.651 267 V HN 0.323 nan 8.190 nan 0.000 0.450 268 R N -0.744 119.910 120.500 0.255 0.000 2.073 268 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 268 R C 2.502 178.987 176.300 0.309 0.000 1.134 268 R CA 2.044 58.308 56.100 0.273 0.000 0.952 268 R CB -0.535 29.679 30.300 -0.143 0.000 0.850 268 R HN 0.713 nan 8.270 nan 0.000 0.433 269 H N -0.219 118.894 119.070 0.072 0.000 2.321 269 H HA -0.122 4.433 4.556 -0.000 0.000 0.300 269 H C 2.081 177.450 175.328 0.069 0.000 1.087 269 H CA 2.049 58.132 56.048 0.057 0.000 1.319 269 H CB 0.050 29.820 29.762 0.012 0.000 1.379 269 H HN 0.245 nan 8.280 nan 0.000 0.501 270 M N 0.257 119.828 119.600 -0.047 0.000 2.067 270 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 270 M C 2.900 179.183 176.300 -0.028 0.000 1.069 270 M CA 1.576 56.771 55.300 -0.175 0.000 1.117 270 M CB -0.235 32.152 32.600 -0.355 0.000 1.334 270 M HN 0.346 nan 8.290 nan 0.000 0.407 271 A N 0.153 123.069 122.820 0.160 0.000 1.892 271 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 271 A C 2.032 179.694 177.584 0.129 0.000 1.188 271 A CA 1.722 53.912 52.037 0.255 0.000 0.631 271 A CB -1.132 18.171 19.000 0.504 0.000 0.822 271 A HN 0.508 nan 8.150 nan 0.000 0.447 272 F N 0.842 120.680 119.950 -0.187 0.000 2.069 272 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 272 F C 2.603 178.179 175.800 -0.373 0.000 1.113 272 F CA 2.306 59.907 58.000 -0.665 0.000 1.214 272 F CB -0.632 37.979 39.000 -0.647 0.000 0.978 272 F HN 0.369 nan 8.300 nan 0.000 0.474 273 Q N -0.428 119.193 119.800 -0.298 0.000 2.084 273 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 273 Q C 2.199 178.020 176.000 -0.299 0.000 0.978 273 Q CA 1.610 57.199 55.803 -0.358 0.000 0.844 273 Q CB -0.668 27.875 28.738 -0.325 0.000 0.898 273 Q HN 0.448 nan 8.270 nan 0.000 0.426 274 L N 0.775 121.867 121.223 -0.218 0.000 2.043 274 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 274 L C 2.172 178.932 176.870 -0.182 0.000 1.075 274 L CA 1.793 56.527 54.840 -0.177 0.000 0.752 274 L CB -0.785 41.205 42.059 -0.115 0.000 0.891 274 L HN 0.278 nan 8.230 nan 0.000 0.432 275 C N -0.678 118.506 119.300 -0.194 0.000 2.432 275 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 275 C C 2.673 177.533 174.990 -0.217 0.000 1.249 275 C CA 0.927 59.844 59.018 -0.169 0.000 1.725 275 C CB -0.922 26.742 27.740 -0.127 0.000 2.028 275 C HN 0.632 nan 8.230 nan 0.000 0.477 276 Q N 0.967 120.550 119.800 -0.361 0.000 2.030 276 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 276 Q C 2.570 178.482 176.000 -0.147 0.000 0.986 276 Q CA 1.964 57.588 55.803 -0.299 0.000 0.843 276 Q CB -0.478 28.007 28.738 -0.420 0.000 0.904 276 Q HN 0.729 nan 8.270 nan 0.000 0.420 277 A N 0.494 123.218 122.820 -0.161 0.000 1.892 277 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 277 A C 2.324 179.906 177.584 -0.004 0.000 1.188 277 A CA 1.972 53.963 52.037 -0.076 0.000 0.631 277 A CB -0.809 18.127 19.000 -0.107 0.000 0.822 277 A HN 0.248 nan 8.150 nan 0.000 0.447 278 V N -0.114 119.738 119.914 -0.105 0.000 2.788 278 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 278 V C 2.405 178.334 176.094 -0.275 0.000 1.068 278 V CA 1.963 64.138 62.300 -0.208 0.000 1.090 278 V CB -0.590 31.055 31.823 -0.297 0.000 0.710 278 V HN 0.710 nan 8.190 nan 0.000 0.467 279 K N 0.287 120.624 120.400 -0.106 0.000 2.057 279 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 279 K C 2.112 178.750 176.600 0.063 0.000 1.049 279 K CA 1.823 58.118 56.287 0.013 0.000 0.931 279 K CB -0.338 32.184 32.500 0.036 0.000 0.714 279 K HN 0.359 nan 8.250 nan 0.000 0.440 280 F N 1.898 121.812 119.950 -0.060 0.000 2.091 280 F HA -0.228 4.298 4.527 -0.000 0.000 0.299 280 F C 1.620 177.419 175.800 -0.003 0.000 1.103 280 F CA 1.600 59.584 58.000 -0.027 0.000 1.228 280 F CB -0.328 38.646 39.000 -0.043 0.000 0.984 280 F HN -0.020 nan 8.300 nan 0.000 0.477 281 L N -0.691 120.486 121.223 -0.077 0.000 1.989 281 L HA -0.286 4.054 4.340 -0.000 0.000 0.211 281 L C 2.695 179.521 176.870 -0.074 0.000 1.071 281 L CA 1.545 56.296 54.840 -0.148 0.000 0.749 281 L CB -1.308 40.733 42.059 -0.029 0.000 0.890 281 L HN 0.196 nan 8.230 nan 0.000 0.431 282 H N 0.104 119.154 119.070 -0.032 0.000 2.352 282 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 282 H C 2.012 177.320 175.328 -0.033 0.000 1.097 282 H CA 1.505 57.548 56.048 -0.008 0.000 1.311 282 H CB -0.465 29.311 29.762 0.023 0.000 1.377 282 H HN 0.332 nan 8.280 nan 0.000 0.504 283 D N 0.541 120.973 120.400 0.053 0.000 2.149 283 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 283 D C 0.828 177.096 176.300 -0.054 0.000 0.990 283 D CA 0.830 54.825 54.000 -0.008 0.000 0.839 283 D CB -0.281 40.500 40.800 -0.032 0.000 0.948 283 D HN 0.345 nan 8.370 nan 0.000 0.460 284 N N 1.064 119.675 118.700 -0.148 0.000 2.466 284 N HA 0.037 4.777 4.740 -0.000 0.000 0.251 284 N C -0.345 175.207 175.510 0.069 0.000 1.164 284 N CA 0.043 53.037 53.050 -0.093 0.000 0.888 284 N CB 0.474 38.811 38.487 -0.251 0.000 1.177 284 N HN 0.107 nan 8.380 nan 0.000 0.498 285 K N 0.011 120.468 120.400 0.094 0.000 3.077 285 K HA -0.167 4.153 4.320 -0.000 0.000 0.264 285 K C -0.666 176.058 176.600 0.207 0.000 1.008 285 K CA 0.570 56.959 56.287 0.171 0.000 0.740 285 K CB -1.208 31.420 32.500 0.214 0.000 1.273 285 K HN 0.358 nan 8.250 nan 0.000 0.477 286 L N -0.423 120.857 121.223 0.096 0.000 2.341 286 L HA 0.515 4.855 4.340 -0.000 0.000 0.267 286 L C 0.043 176.989 176.870 0.127 0.000 1.009 286 L CA -0.804 54.014 54.840 -0.036 0.000 0.819 286 L CB 2.378 44.328 42.059 -0.182 0.000 1.323 286 L HN -0.016 nan 8.230 nan 0.000 0.425 287 T N -0.103 114.498 114.554 0.079 0.000 2.881 287 T HA 0.197 4.547 4.350 -0.000 0.000 0.291 287 T C 0.554 175.310 174.700 0.094 0.000 0.990 287 T CA -0.414 61.810 62.100 0.208 0.000 0.976 287 T CB 1.252 70.304 68.868 0.307 0.000 0.970 287 T HN 0.553 nan 8.240 nan 0.000 0.438 288 H N 3.470 122.537 119.070 -0.004 0.000 2.321 288 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 288 H C 1.931 177.176 175.328 -0.137 0.000 1.087 288 H CA 3.044 59.043 56.048 -0.081 0.000 1.319 288 H CB 0.097 29.775 29.762 -0.140 0.000 1.379 288 H HN 0.996 nan 8.280 nan 0.000 0.501 289 T N -2.294 112.293 114.554 0.055 0.000 8.466 289 T HA -0.286 4.064 4.350 -0.000 0.000 0.319 289 T C 0.391 175.051 174.700 -0.067 0.000 2.022 289 T CA 1.950 63.963 62.100 -0.146 0.000 3.147 289 T CB -1.985 66.653 68.868 -0.384 0.000 2.153 289 T HN 0.470 nan 8.240 nan 0.000 1.109 290 D N 0.742 121.245 120.400 0.171 0.000 2.938 290 D HA 0.504 5.144 4.640 -0.000 0.000 0.369 290 D C -0.008 176.270 176.300 -0.036 0.000 1.301 290 D CA -0.542 53.496 54.000 0.064 0.000 0.805 290 D CB -0.072 40.735 40.800 0.012 0.000 1.161 290 D HN 0.701 nan 8.370 nan 0.000 0.474 291 L N 1.734 122.820 121.223 -0.229 0.000 2.367 291 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 291 L C 0.332 176.898 176.870 -0.507 0.000 1.129 291 L CA 0.195 54.745 54.840 -0.483 0.000 0.839 291 L CB 0.543 42.331 42.059 -0.452 0.000 1.133 291 L HN 0.124 nan 8.230 nan 0.000 0.453 292 K N 1.787 121.848 120.400 -0.565 0.000 2.685 292 K HA 0.351 4.671 4.320 -0.000 0.000 0.290 292 K C -2.753 173.574 176.600 -0.455 0.000 1.018 292 K CA -1.412 54.406 56.287 -0.782 0.000 0.860 292 K CB 0.881 32.948 32.500 -0.721 0.000 1.498 292 K HN -0.086 nan 8.250 nan 0.000 0.390 293 P HA -0.145 nan 4.420 nan 0.000 0.219 293 P C 0.281 177.584 177.300 0.005 0.000 1.146 293 P CA 1.239 64.302 63.100 -0.063 0.000 0.808 293 P CB 0.147 31.950 31.700 0.172 0.000 0.779 294 E N -0.766 119.403 120.200 -0.052 0.000 2.204 294 E HA -0.090 4.259 4.350 -0.000 0.000 0.194 294 E C 1.113 177.673 176.600 -0.066 0.000 0.989 294 E CA 0.739 57.135 56.400 -0.007 0.000 0.824 294 E CB -0.646 29.021 29.700 -0.055 0.000 0.756 294 E HN 0.233 nan 8.360 nan 0.000 0.477 295 N N 0.089 118.698 118.700 -0.151 0.000 2.314 295 N HA 0.136 4.876 4.740 -0.000 0.000 0.200 295 N C -0.651 174.716 175.510 -0.239 0.000 1.135 295 N CA 0.289 53.218 53.050 -0.201 0.000 0.835 295 N CB 0.539 38.883 38.487 -0.240 0.000 0.989 295 N HN 0.139 nan 8.380 nan 0.000 0.478 296 I N 1.516 121.965 120.570 -0.203 0.000 2.420 296 I HA 0.259 4.428 4.170 -0.000 0.000 0.282 296 I C -0.669 175.296 176.117 -0.254 0.000 1.019 296 I CA -0.390 60.773 61.300 -0.229 0.000 1.130 296 I CB 1.565 39.441 38.000 -0.207 0.000 1.262 296 I HN -0.305 nan 8.210 nan 0.000 0.454 297 L N 5.584 126.668 121.223 -0.233 0.000 2.317 297 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 297 L C -0.439 176.318 176.870 -0.190 0.000 1.024 297 L CA -0.779 53.948 54.840 -0.189 0.000 0.810 297 L CB 1.344 43.344 42.059 -0.099 0.000 1.240 297 L HN 0.330 nan 8.230 nan 0.000 0.427 298 F N 1.626 121.539 119.950 -0.061 0.000 2.529 298 F HA 0.015 4.542 4.527 -0.000 0.000 0.365 298 F C 1.460 177.233 175.800 -0.045 0.000 1.102 298 F CA 0.042 57.995 58.000 -0.078 0.000 1.271 298 F CB 0.598 39.551 39.000 -0.077 0.000 1.120 298 F HN 0.175 nan 8.300 nan 0.000 0.579 299 V N 1.597 121.611 119.914 0.166 0.000 2.332 299 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 299 V C 0.799 176.949 176.094 0.094 0.000 1.055 299 V CA 1.845 64.199 62.300 0.090 0.000 1.038 299 V CB -0.555 31.305 31.823 0.061 0.000 0.651 299 V HN 0.774 nan 8.190 nan 0.000 0.450 300 N N -0.891 117.865 118.700 0.093 0.000 2.519 300 N HA 0.085 4.824 4.740 -0.000 0.000 0.291 300 N C 0.074 175.587 175.510 0.006 0.000 1.107 300 N CA 0.407 53.492 53.050 0.057 0.000 0.904 300 N CB 2.047 40.549 38.487 0.025 0.000 1.500 300 N HN 0.140 nan 8.380 nan 0.000 0.510 301 S N 1.184 116.924 115.700 0.067 0.000 2.685 301 S HA 0.171 4.641 4.470 -0.000 0.000 0.240 301 S C -0.078 174.622 174.600 0.167 0.000 0.967 301 S CA -0.520 57.715 58.200 0.058 0.000 1.009 301 S CB -0.285 63.097 63.200 0.303 0.000 0.776 301 S HN 0.418 nan 8.310 nan 0.000 0.467 302 D N 2.781 123.217 120.400 0.060 0.000 2.472 302 D HA 0.291 4.931 4.640 -0.000 0.000 0.237 302 D C -0.104 176.246 176.300 0.083 0.000 1.141 302 D CA 0.606 54.617 54.000 0.017 0.000 0.875 302 D CB 0.217 40.988 40.800 -0.050 0.000 1.192 302 D HN 0.662 nan 8.370 nan 0.000 0.450 303 Y N -1.723 118.607 120.300 0.049 0.000 2.588 303 Y HA 0.563 5.113 4.550 -0.000 0.000 0.343 303 Y C -0.569 175.355 175.900 0.040 0.000 1.065 303 Y CA -1.185 56.961 58.100 0.077 0.000 1.038 303 Y CB 1.051 39.654 38.460 0.237 0.000 1.297 303 Y HN 0.181 nan 8.280 nan 0.000 0.467 304 E N 2.313 122.659 120.200 0.244 0.000 2.222 304 E HA 0.591 4.941 4.350 -0.000 0.000 0.267 304 E C -1.321 175.431 176.600 0.253 0.000 0.963 304 E CA -1.027 55.464 56.400 0.151 0.000 0.837 304 E CB 2.738 32.485 29.700 0.078 0.000 1.183 304 E HN 0.596 nan 8.360 nan 0.000 0.403 305 L N 0.744 122.062 121.223 0.159 0.000 2.334 305 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 305 L C -0.039 176.872 176.870 0.069 0.000 1.018 305 L CA -0.178 54.742 54.840 0.134 0.000 0.811 305 L CB 1.999 44.132 42.059 0.123 0.000 1.271 305 L HN 0.612 nan 8.230 nan 0.000 0.443 315 E N 1.759 121.944 120.200 -0.024 0.000 2.314 315 E HA 0.532 4.882 4.350 -0.000 0.000 0.272 315 E C -0.652 175.929 176.600 -0.033 0.000 0.884 315 E CA -1.013 55.360 56.400 -0.045 0.000 0.753 315 E CB 2.069 31.750 29.700 -0.031 0.000 1.213 315 E HN 0.134 nan 8.360 nan 0.000 0.432 316 R N 0.997 121.431 120.500 -0.109 0.000 2.297 316 R HA 0.440 4.780 4.340 -0.000 0.000 0.308 316 R C -0.582 175.764 176.300 0.078 0.000 1.029 316 R CA -0.252 55.778 56.100 -0.118 0.000 0.929 316 R CB 1.480 31.412 30.300 -0.612 0.000 1.046 316 R HN 0.267 nan 8.270 nan 0.000 0.461 317 S N 2.399 118.232 115.700 0.221 0.000 2.707 317 S HA 0.209 4.679 4.470 -0.000 0.000 0.303 317 S C -0.709 174.017 174.600 0.209 0.000 1.132 317 S CA -0.752 57.570 58.200 0.203 0.000 1.046 317 S CB 1.333 64.609 63.200 0.126 0.000 1.004 317 S HN 0.375 nan 8.310 nan 0.000 0.483 318 V N 6.463 126.373 119.914 -0.007 0.000 2.655 318 V HA 0.265 4.385 4.120 -0.000 0.000 0.300 318 V C 1.120 177.129 176.094 -0.142 0.000 1.044 318 V CA 0.619 62.772 62.300 -0.246 0.000 1.095 318 V CB 0.735 31.938 31.823 -1.034 0.000 0.952 318 V HN 1.065 nan 8.190 nan 0.000 0.485 319 K N 3.407 123.750 120.400 -0.094 0.000 2.217 319 K HA 0.055 4.374 4.320 -0.000 0.000 0.202 319 K C 0.495 177.044 176.600 -0.084 0.000 1.051 319 K CA 1.043 57.294 56.287 -0.060 0.000 0.952 319 K CB 0.197 32.673 32.500 -0.041 0.000 0.736 319 K HN 0.641 nan 8.250 nan 0.000 0.453 320 S N 0.184 115.791 115.700 -0.155 0.000 2.720 320 S HA 0.098 4.568 4.470 -0.000 0.000 0.278 320 S C 0.096 174.612 174.600 -0.140 0.000 1.172 320 S CA -0.848 57.294 58.200 -0.097 0.000 1.019 320 S CB 1.420 64.591 63.200 -0.048 0.000 1.049 320 S HN 0.195 nan 8.310 nan 0.000 0.483 321 T N 1.873 116.433 114.554 0.010 0.000 3.272 321 T HA 0.460 4.810 4.350 -0.000 0.000 0.250 321 T C 0.804 175.624 174.700 0.200 0.000 1.082 321 T CA 0.182 62.355 62.100 0.122 0.000 0.968 321 T CB -0.306 68.669 68.868 0.178 0.000 1.015 321 T HN 0.976 nan 8.240 nan 0.000 0.563 322 A N 1.736 124.664 122.820 0.180 0.000 2.546 322 A HA 0.543 4.863 4.320 -0.000 0.000 0.243 322 A C 0.577 178.212 177.584 0.085 0.000 1.063 322 A CA -0.313 51.783 52.037 0.099 0.000 0.757 322 A CB -0.246 18.813 19.000 0.099 0.000 0.991 322 A HN 1.073 nan 8.150 nan 0.000 0.503 323 V N 0.644 120.523 119.914 -0.058 0.000 3.160 323 V HA 0.956 5.076 4.120 -0.000 0.000 0.310 323 V C -0.681 175.336 176.094 -0.129 0.000 1.181 323 V CA -1.318 60.912 62.300 -0.118 0.000 1.047 323 V CB 2.111 33.772 31.823 -0.271 0.000 1.068 323 V HN 0.904 nan 8.190 nan 0.000 0.441 324 R N 0.512 120.926 120.500 -0.143 0.000 2.771 324 R HA 0.747 5.086 4.340 -0.000 0.000 0.274 324 R C -1.543 174.667 176.300 -0.150 0.000 0.987 324 R CA -0.715 55.311 56.100 -0.124 0.000 0.908 324 R CB 2.186 32.429 30.300 -0.094 0.000 1.213 324 R HN 0.699 nan 8.270 nan 0.000 0.468 325 V N 2.586 122.431 119.914 -0.115 0.000 2.439 325 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 325 V C 0.445 176.451 176.094 -0.147 0.000 1.039 325 V CA -0.574 61.630 62.300 -0.160 0.000 0.913 325 V CB 1.528 33.266 31.823 -0.142 0.000 0.983 325 V HN 0.607 nan 8.190 nan 0.000 0.460 326 V N 1.148 120.882 119.914 -0.300 0.000 3.158 326 V HA 0.800 4.920 4.120 -0.000 0.000 0.315 326 V C -0.299 175.456 176.094 -0.565 0.000 1.148 326 V CA -0.879 61.199 62.300 -0.371 0.000 1.042 326 V CB 1.822 33.433 31.823 -0.355 0.000 1.101 326 V HN 0.851 nan 8.190 nan 0.000 0.448 327 D N 0.014 120.105 120.400 -0.515 0.000 4.248 327 D HA -0.177 4.463 4.640 -0.000 0.000 0.248 327 D C -0.756 175.116 176.300 -0.714 0.000 1.056 327 D CA 0.677 54.399 54.000 -0.464 0.000 1.191 327 D CB -1.032 39.575 40.800 -0.321 0.000 0.870 327 D HN 0.686 nan 8.370 nan 0.000 0.410 328 F N 0.490 120.282 119.950 -0.263 0.000 2.750 328 F HA 0.364 4.891 4.527 -0.000 0.000 0.297 328 F C 2.174 177.807 175.800 -0.277 0.000 1.138 328 F CA 0.037 57.830 58.000 -0.346 0.000 1.346 328 F CB 0.784 39.646 39.000 -0.231 0.000 0.965 328 F HN 0.336 nan 8.300 nan 0.000 0.514 329 G N -0.254 108.456 108.800 -0.149 0.000 2.432 329 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 329 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 329 G C 1.537 176.377 174.900 -0.100 0.000 1.135 329 G CA 1.024 46.066 45.100 -0.096 0.000 0.767 329 G HN 0.351 nan 8.290 nan 0.000 0.550 330 S N 0.100 115.697 115.700 -0.172 0.000 2.539 330 S HA 0.565 5.035 4.470 -0.000 0.000 0.221 330 S C 1.099 175.592 174.600 -0.179 0.000 0.987 330 S CA -0.005 58.105 58.200 -0.149 0.000 0.929 330 S CB 0.570 63.681 63.200 -0.149 0.000 0.832 330 S HN 0.622 nan 8.310 nan 0.000 0.492 331 A N 1.829 124.509 122.820 -0.233 0.000 2.483 331 A HA 0.501 4.821 4.320 -0.000 0.000 0.238 331 A C 0.273 177.719 177.584 -0.229 0.000 1.070 331 A CA 0.416 52.314 52.037 -0.232 0.000 0.770 331 A CB 0.130 19.029 19.000 -0.169 0.000 1.008 331 A HN 0.212 nan 8.150 nan 0.000 0.497 332 T N 2.018 116.424 114.554 -0.247 0.000 2.971 332 T HA 0.513 4.863 4.350 -0.000 0.000 0.304 332 T C -0.689 173.817 174.700 -0.323 0.000 1.038 332 T CA -0.167 61.776 62.100 -0.261 0.000 1.007 332 T CB 0.464 69.228 68.868 -0.174 0.000 1.055 332 T HN 0.368 nan 8.240 nan 0.000 0.451 333 F N 1.489 121.333 119.950 -0.176 0.000 2.403 333 F HA 0.265 4.791 4.527 -0.000 0.000 0.320 333 F C 1.710 177.394 175.800 -0.193 0.000 1.176 333 F CA -0.519 57.365 58.000 -0.194 0.000 1.206 333 F CB 0.535 39.324 39.000 -0.353 0.000 1.235 333 F HN 0.527 nan 8.300 nan 0.000 0.565 334 D N -0.704 119.802 120.400 0.176 0.000 2.178 334 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 334 D C 2.043 178.438 176.300 0.158 0.000 0.974 334 D CA 1.432 55.536 54.000 0.173 0.000 0.841 334 D CB -0.409 40.487 40.800 0.159 0.000 0.953 334 D HN 0.605 nan 8.370 nan 0.000 0.478 335 H N -0.051 119.106 119.070 0.146 0.000 2.512 335 H HA 0.201 4.756 4.556 -0.000 0.000 0.279 335 H C 0.451 175.847 175.328 0.113 0.000 0.999 335 H CA 0.234 56.332 56.048 0.083 0.000 1.283 335 H CB -0.068 29.712 29.762 0.030 0.000 1.421 335 H HN 0.102 nan 8.280 nan 0.000 0.554 336 E N 0.999 121.079 120.200 -0.200 0.000 2.369 336 E HA 0.030 4.379 4.350 -0.000 0.000 0.255 336 E C -0.462 176.226 176.600 0.147 0.000 1.172 336 E CA -0.541 55.843 56.400 -0.026 0.000 0.932 336 E CB 0.851 30.504 29.700 -0.077 0.000 1.040 336 E HN 0.372 nan 8.360 nan 0.000 0.454 337 H N 0.694 119.809 119.070 0.075 0.000 2.848 337 H HA 0.034 4.590 4.556 -0.000 0.000 0.341 337 H C -0.980 174.442 175.328 0.156 0.000 1.060 337 H CA 0.152 56.261 56.048 0.102 0.000 1.444 337 H CB 0.224 30.018 29.762 0.053 0.000 1.446 337 H HN 0.293 nan 8.280 nan 0.000 0.583 338 H N 2.697 121.327 119.070 -0.733 0.000 2.552 338 H HA 0.253 4.809 4.556 -0.000 0.000 0.311 338 H C 0.123 175.116 175.328 -0.559 0.000 1.071 338 H CA -0.498 55.204 56.048 -0.577 0.000 1.307 338 H CB 0.921 30.163 29.762 -0.865 0.000 1.416 338 H HN 0.633 nan 8.280 nan 0.000 0.464 339 S N 1.818 117.524 115.700 0.010 0.000 2.563 339 S HA -0.038 4.432 4.470 -0.000 0.000 0.284 339 S C 1.233 176.006 174.600 0.288 0.000 1.331 339 S CA 0.023 58.302 58.200 0.131 0.000 1.047 339 S CB 0.744 64.038 63.200 0.156 0.000 0.859 339 S HN 0.731 nan 8.310 nan 0.000 0.514 340 T N 2.428 117.102 114.554 0.200 0.000 2.639 340 T HA 0.021 4.371 4.350 -0.000 0.000 0.261 340 T C 0.804 175.633 174.700 0.215 0.000 1.053 340 T CA 1.006 63.237 62.100 0.219 0.000 1.158 340 T CB -0.173 68.774 68.868 0.133 0.000 0.863 340 T HN 0.466 nan 8.240 nan 0.000 0.413 341 I N 2.251 122.879 120.570 0.097 0.000 2.331 341 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 341 I C 0.817 176.886 176.117 -0.081 0.000 0.998 341 I CA -0.360 60.939 61.300 -0.003 0.000 1.267 341 I CB 1.851 39.852 38.000 0.002 0.000 1.386 341 I HN 0.051 nan 8.210 nan 0.000 0.476 342 V N 0.505 120.281 119.914 -0.230 0.000 3.408 342 V HA 0.292 4.412 4.120 -0.000 0.000 0.263 342 V C 0.547 176.482 176.094 -0.264 0.000 1.503 342 V CA 0.017 62.122 62.300 -0.325 0.000 1.046 342 V CB 0.317 31.690 31.823 -0.750 0.000 0.851 342 V HN 0.568 nan 8.190 nan 0.000 0.435 343 S N 0.885 116.459 115.700 -0.210 0.000 2.718 343 S HA 0.583 5.053 4.470 -0.000 0.000 0.300 343 S C 0.098 174.684 174.600 -0.024 0.000 1.117 343 S CA -0.226 57.911 58.200 -0.105 0.000 1.002 343 S CB 1.604 64.760 63.200 -0.074 0.000 1.092 343 S HN 0.430 nan 8.310 nan 0.000 0.542 344 T N 2.438 117.026 114.554 0.056 0.000 2.888 344 T HA 0.091 4.440 4.350 -0.000 0.000 0.301 344 T C 1.443 176.175 174.700 0.053 0.000 1.001 344 T CA -0.174 61.980 62.100 0.091 0.000 1.147 344 T CB 0.498 69.485 68.868 0.198 0.000 0.931 344 T HN 0.618 nan 8.240 nan 0.000 0.541 345 R N 2.550 122.995 120.500 -0.091 0.000 2.224 345 R HA -0.263 4.077 4.340 -0.000 0.000 0.251 345 R C 1.896 178.024 176.300 -0.287 0.000 1.123 345 R CA 2.220 58.181 56.100 -0.233 0.000 0.944 345 R CB -1.066 28.976 30.300 -0.430 0.000 0.910 345 R HN 0.794 nan 8.270 nan 0.000 0.440 346 H N -1.754 117.151 119.070 -0.276 0.000 2.518 346 H HA -0.124 4.431 4.556 -0.000 0.000 0.289 346 H C 0.734 175.717 175.328 -0.575 0.000 1.051 346 H CA 1.563 57.284 56.048 -0.544 0.000 1.280 346 H CB -0.040 29.211 29.762 -0.851 0.000 1.380 346 H HN 0.429 nan 8.280 nan 0.000 0.566 347 Y N -0.386 120.034 120.300 0.201 0.000 2.612 347 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 347 Y C 1.029 177.042 175.900 0.188 0.000 1.175 347 Y CA -0.509 57.722 58.100 0.218 0.000 1.205 347 Y CB 0.548 39.067 38.460 0.098 0.000 1.201 347 Y HN -0.160 nan 8.280 nan 0.000 0.532 348 R N 1.811 122.396 120.500 0.141 0.000 2.389 348 R HA 0.581 4.921 4.340 -0.000 0.000 0.295 348 R C -0.061 175.999 176.300 -0.400 0.000 1.075 348 R CA -0.173 55.875 56.100 -0.087 0.000 1.005 348 R CB 0.612 30.845 30.300 -0.113 0.000 0.987 348 R HN 0.250 nan 8.270 nan 0.000 0.452 349 A N 5.844 128.303 122.820 -0.603 0.000 2.316 349 A HA 0.342 4.661 4.320 -0.000 0.000 0.284 349 A C -1.623 175.414 177.584 -0.911 0.000 1.115 349 A CA -1.573 49.749 52.037 -1.191 0.000 0.812 349 A CB 0.589 19.199 19.000 -0.650 0.000 1.064 349 A HN 0.612 nan 8.150 nan 0.000 0.489 350 P HA -0.245 nan 4.420 nan 0.000 0.216 350 P C 1.057 178.161 177.300 -0.327 0.000 1.150 350 P CA 1.720 64.459 63.100 -0.602 0.000 0.843 350 P CB 0.060 31.501 31.700 -0.431 0.000 0.787 351 E N 0.378 120.423 120.200 -0.259 0.000 2.204 351 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 351 E C 1.904 178.470 176.600 -0.055 0.000 0.990 351 E CA 1.053 57.391 56.400 -0.103 0.000 0.821 351 E CB -1.409 28.273 29.700 -0.030 0.000 0.750 351 E HN 0.114 nan 8.360 nan 0.000 0.477 352 V N 2.115 121.952 119.914 -0.127 0.000 2.244 352 V HA -0.229 3.890 4.120 -0.000 0.000 0.244 352 V C 2.702 178.743 176.094 -0.088 0.000 1.042 352 V CA 1.694 63.940 62.300 -0.090 0.000 1.006 352 V CB -0.513 31.172 31.823 -0.231 0.000 0.641 352 V HN 0.183 nan 8.190 nan 0.000 0.446 353 I N -0.048 120.412 120.570 -0.184 0.000 2.185 353 I HA -0.293 3.876 4.170 -0.000 0.000 0.246 353 I C 1.883 177.985 176.117 -0.025 0.000 1.088 353 I CA 1.827 63.036 61.300 -0.152 0.000 1.347 353 I CB -0.305 37.516 38.000 -0.298 0.000 1.041 353 I HN 0.274 nan 8.210 nan 0.000 0.415 354 L N 0.132 121.345 121.223 -0.017 0.000 2.653 354 L HA 0.131 4.471 4.340 -0.000 0.000 0.231 354 L C 0.123 177.023 176.870 0.051 0.000 1.153 354 L CA 0.026 54.903 54.840 0.063 0.000 0.933 354 L CB -0.435 41.647 42.059 0.037 0.000 1.175 354 L HN 0.206 nan 8.230 nan 0.000 0.473 355 E N 0.562 120.791 120.200 0.048 0.000 2.210 355 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 355 E C 0.526 177.147 176.600 0.035 0.000 1.339 355 E CA 0.100 56.537 56.400 0.063 0.000 0.699 355 E CB -1.381 28.358 29.700 0.064 0.000 1.126 355 E HN 0.534 nan 8.360 nan 0.000 0.355 356 L N -0.250 120.988 121.223 0.026 0.000 2.640 356 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 356 L C 1.086 177.949 176.870 -0.012 0.000 1.123 356 L CA 0.401 55.239 54.840 -0.004 0.000 0.900 356 L CB 0.457 42.504 42.059 -0.019 0.000 1.146 356 L HN 0.481 nan 8.230 nan 0.000 0.484 357 G N 0.086 108.893 108.800 0.011 0.000 2.675 357 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 357 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 357 G C -1.260 173.682 174.900 0.069 0.000 1.215 357 G CA -0.346 44.717 45.100 -0.063 0.000 0.777 357 G HN 0.234 nan 8.290 nan 0.000 0.638 358 W N 0.220 121.513 121.300 -0.012 0.000 3.075 358 W HA 0.836 5.496 4.660 -0.000 0.000 0.334 358 W C 0.119 176.683 176.519 0.074 0.000 1.243 358 W CA -0.532 56.821 57.345 0.012 0.000 1.170 358 W CB 0.968 30.431 29.460 0.005 0.000 1.452 358 W HN 1.788 nan 8.180 nan 0.000 0.572 359 S N -0.137 115.820 115.700 0.428 0.000 3.407 359 S HA 0.130 4.600 4.470 -0.000 0.000 0.315 359 S C 0.579 175.347 174.600 0.281 0.000 1.211 359 S CA -0.355 58.042 58.200 0.328 0.000 1.148 359 S CB 1.278 64.534 63.200 0.094 0.000 1.511 359 S HN 0.369 nan 8.310 nan 0.000 0.604 360 Q N 1.565 121.407 119.800 0.070 0.000 2.133 360 Q HA 0.036 4.376 4.340 -0.000 0.000 0.208 360 Q C -1.108 174.841 176.000 -0.085 0.000 0.991 360 Q CA 2.728 58.420 55.803 -0.185 0.000 0.867 360 Q CB -2.076 26.265 28.738 -0.662 0.000 0.911 360 Q HN 0.579 nan 8.270 nan 0.000 0.417 361 P HA -0.162 nan 4.420 nan 0.000 0.218 361 P C 1.221 178.605 177.300 0.140 0.000 1.148 361 P CA 1.492 64.632 63.100 0.066 0.000 0.822 361 P CB -0.339 31.405 31.700 0.074 0.000 0.784 362 C N -1.983 117.404 119.300 0.144 0.000 2.432 362 C HA -0.077 4.383 4.460 -0.000 0.000 0.280 362 C C 2.188 177.265 174.990 0.144 0.000 1.353 362 C CA 0.495 59.579 59.018 0.110 0.000 1.766 362 C CB -1.761 25.981 27.740 0.003 0.000 1.924 362 C HN 0.124 nan 8.230 nan 0.000 0.509 363 D N 1.351 121.850 120.400 0.165 0.000 2.123 363 D HA -0.104 4.535 4.640 -0.000 0.000 0.196 363 D C 2.395 178.794 176.300 0.164 0.000 0.992 363 D CA 1.635 55.734 54.000 0.165 0.000 0.833 363 D CB -0.310 40.654 40.800 0.273 0.000 0.954 363 D HN 0.456 nan 8.370 nan 0.000 0.455 364 V N 0.771 120.809 119.914 0.207 0.000 2.407 364 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 364 V C 2.164 178.336 176.094 0.131 0.000 1.055 364 V CA 1.226 63.617 62.300 0.153 0.000 1.049 364 V CB -0.454 31.457 31.823 0.147 0.000 0.662 364 V HN 0.401 nan 8.190 nan 0.000 0.455 365 W N 1.179 122.487 121.300 0.013 0.000 2.333 365 W HA -0.225 4.435 4.660 -0.000 0.000 0.316 365 W C 2.559 179.090 176.519 0.020 0.000 1.215 365 W CA 2.208 59.553 57.345 0.000 0.000 1.278 365 W CB -0.572 28.878 29.460 -0.016 0.000 1.154 365 W HN 0.335 nan 8.180 nan 0.000 0.486 366 S N 1.294 117.184 115.700 0.317 0.000 2.365 366 S HA -0.251 4.218 4.470 -0.000 0.000 0.225 366 S C 1.825 176.441 174.600 0.028 0.000 1.039 366 S CA 2.045 60.377 58.200 0.219 0.000 1.033 366 S CB -0.715 62.550 63.200 0.109 0.000 0.887 366 S HN 0.276 nan 8.310 nan 0.000 0.447 367 I N 1.518 122.068 120.570 -0.032 0.000 2.208 367 I HA -0.177 3.992 4.170 -0.000 0.000 0.245 367 I C 2.664 178.698 176.117 -0.138 0.000 1.097 367 I CA 1.190 62.430 61.300 -0.101 0.000 1.363 367 I CB -0.877 37.084 38.000 -0.065 0.000 1.051 367 I HN 0.377 nan 8.210 nan 0.000 0.413 368 G N 0.061 108.758 108.800 -0.171 0.000 2.459 368 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 368 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 368 G C 1.710 176.456 174.900 -0.256 0.000 1.183 368 G CA 1.134 46.074 45.100 -0.266 0.000 0.776 368 G HN 0.444 nan 8.290 nan 0.000 0.552 369 C N 0.434 119.596 119.300 -0.230 0.000 2.403 369 C HA -0.047 4.412 4.460 -0.000 0.000 0.277 369 C C 2.857 177.853 174.990 0.009 0.000 1.248 369 C CA 0.652 59.614 59.018 -0.092 0.000 1.762 369 C CB -1.099 26.722 27.740 0.135 0.000 2.014 369 C HN 0.474 nan 8.230 nan 0.000 0.486 370 I N 0.644 121.169 120.570 -0.075 0.000 2.163 370 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 370 I C 2.371 178.193 176.117 -0.491 0.000 1.081 370 I CA 1.268 62.367 61.300 -0.335 0.000 1.353 370 I CB -0.478 37.218 38.000 -0.507 0.000 1.054 370 I HN 0.186 nan 8.210 nan 0.000 0.407 371 I N 0.755 121.138 120.570 -0.312 0.000 2.151 371 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 371 I C 2.598 178.630 176.117 -0.142 0.000 1.080 371 I CA 1.935 63.131 61.300 -0.172 0.000 1.339 371 I CB -1.602 36.295 38.000 -0.171 0.000 1.039 371 I HN 0.211 nan 8.210 nan 0.000 0.409 372 F N 1.825 121.572 119.950 -0.338 0.000 2.095 372 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 372 F C 2.709 178.363 175.800 -0.244 0.000 1.104 372 F CA 2.328 60.113 58.000 -0.357 0.000 1.232 372 F CB -0.303 38.427 39.000 -0.451 0.000 0.987 372 F HN 0.139 nan 8.300 nan 0.000 0.475 373 E N -0.913 119.264 120.200 -0.039 0.000 2.085 373 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 373 E C 2.208 178.825 176.600 0.029 0.000 0.994 373 E CA 1.664 58.025 56.400 -0.065 0.000 0.801 373 E CB -0.404 29.322 29.700 0.043 0.000 0.743 373 E HN 0.520 nan 8.360 nan 0.000 0.453 374 Y N -1.046 119.271 120.300 0.029 0.000 2.274 374 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 374 Y C 2.020 177.982 175.900 0.103 0.000 1.145 374 Y CA 1.106 59.301 58.100 0.158 0.000 1.203 374 Y CB -0.872 37.637 38.460 0.082 0.000 0.984 374 Y HN 0.298 nan 8.280 nan 0.000 0.533 375 Y N -0.102 120.159 120.300 -0.065 0.000 2.347 375 Y HA 0.004 4.554 4.550 -0.000 0.000 0.294 375 Y C 2.119 177.871 175.900 -0.246 0.000 1.117 375 Y CA 1.214 59.220 58.100 -0.157 0.000 1.184 375 Y CB 0.015 38.312 38.460 -0.271 0.000 1.047 375 Y HN -0.094 nan 8.280 nan 0.000 0.546 376 V N -3.638 115.973 119.914 -0.505 0.000 3.431 376 V HA 0.500 4.620 4.120 -0.000 0.000 0.253 376 V C 1.659 177.514 176.094 -0.398 0.000 1.184 376 V CA 0.859 62.790 62.300 -0.614 0.000 1.104 376 V CB -0.122 31.035 31.823 -1.109 0.000 0.799 376 V HN 0.480 nan 8.190 nan 0.000 0.462 377 G N 0.969 109.592 108.800 -0.295 0.000 2.175 377 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 377 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 377 G C -0.158 174.841 174.900 0.164 0.000 0.982 377 G CA 0.275 45.377 45.100 0.003 0.000 0.641 377 G HN 1.328 nan 8.290 nan 0.000 0.527 378 F N -0.083 119.902 119.950 0.059 0.000 2.629 378 F HA 0.816 5.343 4.527 -0.000 0.000 0.316 378 F C 0.328 176.164 175.800 0.060 0.000 1.081 378 F CA -0.949 57.077 58.000 0.045 0.000 0.954 378 F CB 0.476 39.461 39.000 -0.026 0.000 1.337 378 F HN 0.344 nan 8.300 nan 0.000 0.474 379 T N 0.070 114.746 114.554 0.204 0.000 2.926 379 T HA 0.197 4.547 4.350 -0.000 0.000 0.307 379 T C 0.661 175.366 174.700 0.009 0.000 1.059 379 T CA -0.460 61.643 62.100 0.005 0.000 1.122 379 T CB 1.259 69.960 68.868 -0.278 0.000 0.972 379 T HN 0.832 nan 8.240 nan 0.000 0.545 380 L N 0.874 121.938 121.223 -0.265 0.000 2.072 380 L HA 0.348 4.688 4.340 -0.000 0.000 0.205 380 L C 0.316 176.713 176.870 -0.788 0.000 1.079 380 L CA 1.309 55.670 54.840 -0.798 0.000 0.752 380 L CB -0.397 40.850 42.059 -1.354 0.000 0.906 380 L HN 0.741 nan 8.230 nan 0.000 0.436 381 F N 0.419 120.251 119.950 -0.198 0.000 2.310 381 F HA 0.422 4.948 4.527 -0.000 0.000 0.365 381 F C 0.121 175.843 175.800 -0.131 0.000 1.080 381 F CA -0.820 57.072 58.000 -0.180 0.000 1.187 381 F CB 0.307 39.158 39.000 -0.249 0.000 1.465 381 F HN -0.059 nan 8.300 nan 0.000 0.496 382 Q N 2.785 122.606 119.800 0.034 0.000 2.423 382 Q HA 0.448 4.788 4.340 -0.000 0.000 0.235 382 Q C -0.277 175.723 176.000 -0.001 0.000 1.100 382 Q CA 0.198 56.026 55.803 0.043 0.000 0.908 382 Q CB 0.720 29.474 28.738 0.027 0.000 1.312 382 Q HN 0.601 nan 8.270 nan 0.000 0.497 383 T N 1.910 116.340 114.554 -0.206 0.000 2.786 383 T HA 0.348 4.698 4.350 -0.000 0.000 0.316 383 T C -0.819 173.489 174.700 -0.652 0.000 1.503 383 T CA -0.518 61.426 62.100 -0.260 0.000 1.019 383 T CB 0.685 69.448 68.868 -0.175 0.000 1.415 383 T HN 0.670 nan 8.240 nan 0.000 0.496 384 H N 0.865 119.893 119.070 -0.071 0.000 3.078 384 H HA 0.294 4.850 4.556 -0.000 0.000 0.263 384 H C -0.766 174.530 175.328 -0.053 0.000 1.177 384 H CA -0.273 55.720 56.048 -0.093 0.000 1.128 384 H CB 0.840 30.567 29.762 -0.058 0.000 1.623 384 H HN 0.579 nan 8.280 nan 0.000 0.592 385 D N 0.009 120.428 120.400 0.032 0.000 2.505 385 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 385 D C 0.964 177.245 176.300 -0.032 0.000 1.082 385 D CA -0.462 53.556 54.000 0.030 0.000 0.839 385 D CB 1.247 42.085 40.800 0.064 0.000 1.317 385 D HN -0.253 nan 8.370 nan 0.000 0.497 386 N N 2.339 120.982 118.700 -0.095 0.000 2.037 386 N HA -0.214 4.526 4.740 -0.000 0.000 0.196 386 N C 1.568 176.798 175.510 -0.466 0.000 1.034 386 N CA 1.268 54.134 53.050 -0.307 0.000 0.861 386 N CB -0.227 37.975 38.487 -0.474 0.000 1.039 386 N HN 0.558 nan 8.380 nan 0.000 0.427 387 R N 1.098 121.333 120.500 -0.442 0.000 2.081 387 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 387 R C 2.033 178.159 176.300 -0.290 0.000 1.131 387 R CA 1.514 57.404 56.100 -0.350 0.000 0.960 387 R CB -0.189 30.134 30.300 0.038 0.000 0.856 387 R HN 0.341 nan 8.270 nan 0.000 0.436 388 E N -0.652 119.467 120.200 -0.136 0.000 2.077 388 E HA -0.285 4.064 4.350 -0.000 0.000 0.193 388 E C 1.800 178.272 176.600 -0.214 0.000 0.989 388 E CA 1.579 57.857 56.400 -0.203 0.000 0.800 388 E CB -0.177 29.563 29.700 0.065 0.000 0.746 388 E HN 0.629 nan 8.360 nan 0.000 0.452 389 H N -0.056 118.862 119.070 -0.254 0.000 2.321 389 H HA -0.096 4.459 4.556 -0.000 0.000 0.300 389 H C 2.299 177.457 175.328 -0.283 0.000 1.087 389 H CA 1.390 57.294 56.048 -0.240 0.000 1.319 389 H CB 0.089 29.679 29.762 -0.286 0.000 1.379 389 H HN 0.159 nan 8.280 nan 0.000 0.501 390 L N 0.174 121.249 121.223 -0.247 0.000 2.017 390 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 390 L C 3.040 179.745 176.870 -0.274 0.000 1.073 390 L CA 0.850 55.523 54.840 -0.278 0.000 0.745 390 L CB -0.594 41.259 42.059 -0.342 0.000 0.894 390 L HN 0.401 nan 8.230 nan 0.000 0.432 391 A N -0.134 122.363 122.820 -0.538 0.000 1.927 391 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 391 A C 2.306 179.671 177.584 -0.366 0.000 1.185 391 A CA 2.235 53.782 52.037 -0.816 0.000 0.639 391 A CB -0.549 17.268 19.000 -1.972 0.000 0.820 391 A HN 0.376 nan 8.150 nan 0.000 0.451 392 M N -1.599 117.898 119.600 -0.171 0.000 2.132 392 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 392 M C 2.445 178.882 176.300 0.228 0.000 1.065 392 M CA 1.653 56.998 55.300 0.074 0.000 1.122 392 M CB -0.366 32.367 32.600 0.223 0.000 1.365 392 M HN 0.447 nan 8.290 nan 0.000 0.411 393 M N -0.359 119.407 119.600 0.275 0.000 2.065 393 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 393 M C 1.980 178.466 176.300 0.311 0.000 1.069 393 M CA 1.779 57.307 55.300 0.381 0.000 1.110 393 M CB -0.611 32.167 32.600 0.298 0.000 1.328 393 M HN 0.238 nan 8.290 nan 0.000 0.405 394 E N -0.130 120.195 120.200 0.208 0.000 2.070 394 E HA -0.268 4.081 4.350 -0.000 0.000 0.197 394 E C 2.070 178.759 176.600 0.148 0.000 1.004 394 E CA 1.480 57.990 56.400 0.183 0.000 0.805 394 E CB -0.219 29.516 29.700 0.058 0.000 0.744 394 E HN 0.381 nan 8.360 nan 0.000 0.451 395 R N 0.644 121.202 120.500 0.097 0.000 2.081 395 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 395 R C 2.206 178.568 176.300 0.103 0.000 1.131 395 R CA 1.249 57.403 56.100 0.090 0.000 0.960 395 R CB -0.099 30.242 30.300 0.067 0.000 0.856 395 R HN 0.133 nan 8.270 nan 0.000 0.436 396 I N -0.357 120.285 120.570 0.121 0.000 2.480 396 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 396 I C 1.661 177.832 176.117 0.090 0.000 1.124 396 I CA 0.846 62.203 61.300 0.095 0.000 1.444 396 I CB 0.155 38.177 38.000 0.036 0.000 1.098 396 I HN 0.169 nan 8.210 nan 0.000 0.428 397 L N -0.399 120.898 121.223 0.124 0.000 2.638 397 L HA 0.405 4.744 4.340 -0.000 0.000 0.232 397 L C 0.909 177.884 176.870 0.175 0.000 1.099 397 L CA 0.071 54.962 54.840 0.086 0.000 0.883 397 L CB 0.218 42.248 42.059 -0.048 0.000 1.136 397 L HN 0.400 nan 8.230 nan 0.000 0.492 398 G N 0.506 109.436 108.800 0.216 0.000 2.631 398 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.504 398 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.504 398 G C -3.023 172.055 174.900 0.296 0.000 1.306 398 G CA -1.116 44.120 45.100 0.227 0.000 0.897 398 G HN -0.113 nan 8.290 nan 0.000 0.520 399 P HA 0.511 nan 4.420 nan 0.000 0.278 399 P C 0.277 177.464 177.300 -0.188 0.000 1.238 399 P CA -0.474 62.648 63.100 0.036 0.000 0.794 399 P CB 0.550 32.270 31.700 0.033 0.000 0.955 400 I N 3.773 124.121 120.570 -0.370 0.000 2.588 400 I HA 0.102 4.271 4.170 -0.000 0.000 0.283 400 I C -1.821 174.097 176.117 -0.331 0.000 1.119 400 I CA -1.645 59.256 61.300 -0.664 0.000 1.419 400 I CB -0.143 37.624 38.000 -0.389 0.000 1.394 400 I HN 0.189 nan 8.210 nan 0.000 0.562 401 P HA -0.005 nan 4.420 nan 0.000 0.267 401 P C 0.705 177.917 177.300 -0.147 0.000 1.205 401 P CA 0.005 63.018 63.100 -0.145 0.000 0.765 401 P CB 0.987 32.636 31.700 -0.084 0.000 0.828 402 S N 4.539 120.173 115.700 -0.110 0.000 2.387 402 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 402 S C 1.929 176.448 174.600 -0.136 0.000 1.035 402 S CA 1.188 59.314 58.200 -0.123 0.000 1.014 402 S CB -0.540 62.612 63.200 -0.080 0.000 0.836 402 S HN 0.402 nan 8.310 nan 0.000 0.466 403 R N 0.269 120.708 120.500 -0.101 0.000 2.112 403 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 403 R C 2.477 178.703 176.300 -0.124 0.000 1.137 403 R CA 2.281 58.327 56.100 -0.091 0.000 0.944 403 R CB -0.477 29.787 30.300 -0.061 0.000 0.857 403 R HN 0.560 nan 8.270 nan 0.000 0.435 404 M N 0.024 119.539 119.600 -0.141 0.000 2.132 404 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 404 M C 2.336 178.468 176.300 -0.279 0.000 1.065 404 M CA 1.515 56.714 55.300 -0.167 0.000 1.122 404 M CB -0.258 32.253 32.600 -0.148 0.000 1.365 404 M HN 0.192 nan 8.290 nan 0.000 0.411 405 I N -0.171 120.159 120.570 -0.399 0.000 2.151 405 I HA -0.334 3.835 4.170 -0.000 0.000 0.243 405 I C 2.566 178.381 176.117 -0.503 0.000 1.080 405 I CA 1.608 62.461 61.300 -0.745 0.000 1.339 405 I CB -0.577 37.026 38.000 -0.661 0.000 1.039 405 I HN 0.329 nan 8.210 nan 0.000 0.409 406 R N 0.494 120.821 120.500 -0.288 0.000 2.092 406 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 406 R C 2.305 178.519 176.300 -0.144 0.000 1.119 406 R CA 1.130 57.120 56.100 -0.183 0.000 0.970 406 R CB -0.128 30.097 30.300 -0.125 0.000 0.864 406 R HN 0.283 nan 8.270 nan 0.000 0.440 407 K N 0.091 120.407 120.400 -0.140 0.000 2.314 407 K HA -0.012 4.308 4.320 -0.000 0.000 0.198 407 K C 0.412 176.962 176.600 -0.085 0.000 1.045 407 K CA 0.363 56.593 56.287 -0.096 0.000 0.988 407 K CB 0.294 32.745 32.500 -0.080 0.000 0.783 407 K HN -0.055 nan 8.250 nan 0.000 0.484 408 T N 0.989 115.476 114.554 -0.112 0.000 2.888 408 T HA 0.008 4.357 4.350 -0.000 0.000 0.301 408 T C 1.147 175.832 174.700 -0.025 0.000 1.001 408 T CA -0.203 61.862 62.100 -0.059 0.000 1.147 408 T CB 0.742 69.582 68.868 -0.048 0.000 0.931 408 T HN 0.408 nan 8.240 nan 0.000 0.541 409 R N 3.899 124.399 120.500 0.000 0.000 2.235 409 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 409 R C 0.827 177.140 176.300 0.023 0.000 1.059 409 R CA 0.822 56.926 56.100 0.006 0.000 0.997 409 R CB 0.004 30.307 30.300 0.006 0.000 0.884 409 R HN 0.378 nan 8.270 nan 0.000 0.462 410 K N 1.791 122.230 120.400 0.066 0.000 3.000 410 K HA -0.024 4.296 4.320 -0.000 0.000 0.265 410 K C 0.304 176.989 176.600 0.141 0.000 1.260 410 K CA 0.057 56.394 56.287 0.083 0.000 1.209 410 K CB 0.685 33.324 32.500 0.233 0.000 1.484 410 K HN 0.168 nan 8.250 nan 0.000 0.283 411 Q N 1.473 121.322 119.800 0.082 0.000 2.500 411 Q HA -0.125 4.215 4.340 -0.000 0.000 0.213 411 Q C 1.576 177.663 176.000 0.146 0.000 0.974 411 Q CA 1.222 57.121 55.803 0.160 0.000 0.918 411 Q CB 0.071 28.849 28.738 0.067 0.000 0.980 411 Q HN 0.462 nan 8.270 nan 0.000 0.505 412 K N -1.742 118.600 120.400 -0.097 0.000 2.288 412 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 412 K C 0.448 176.928 176.600 -0.201 0.000 1.048 412 K CA 1.138 57.304 56.287 -0.202 0.000 0.956 412 K CB -0.190 32.100 32.500 -0.351 0.000 0.746 412 K HN 0.153 nan 8.250 nan 0.000 0.461 413 Y N 0.422 120.697 120.300 -0.042 0.000 2.462 413 Y HA 0.302 4.851 4.550 -0.000 0.000 0.293 413 Y C -0.397 175.067 175.900 -0.727 0.000 1.195 413 Y CA -0.793 57.076 58.100 -0.385 0.000 1.276 413 Y CB -0.228 37.881 38.460 -0.584 0.000 1.082 413 Y HN -0.112 nan 8.280 nan 0.000 0.514 414 F N -1.111 118.944 119.950 0.175 0.000 2.578 414 F HA 0.470 4.997 4.527 -0.000 0.000 0.311 414 F C -0.833 175.088 175.800 0.202 0.000 1.094 414 F CA -1.828 56.270 58.000 0.163 0.000 0.923 414 F CB 1.681 40.743 39.000 0.104 0.000 1.230 414 F HN -0.235 nan 8.300 nan 0.000 0.450 415 Y N 1.689 122.113 120.300 0.206 0.000 2.524 415 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 415 Y C 0.165 176.132 175.900 0.113 0.000 1.005 415 Y CA -1.849 56.325 58.100 0.124 0.000 1.025 415 Y CB 1.577 40.085 38.460 0.081 0.000 1.275 415 Y HN 0.658 nan 8.280 nan 0.000 0.460 416 R N 3.677 123.920 120.500 -0.429 0.000 3.266 416 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 416 R C 0.987 177.227 176.300 -0.101 0.000 0.941 416 R CA 1.159 57.052 56.100 -0.345 0.000 0.638 416 R CB -2.066 27.967 30.300 -0.444 0.000 1.019 416 R HN 1.519 nan 8.270 nan 0.000 0.462 417 G N -0.852 107.938 108.800 -0.017 0.000 2.212 417 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.266 417 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.266 417 G C 0.260 175.197 174.900 0.062 0.000 0.978 417 G CA 0.849 45.950 45.100 0.001 0.000 0.632 417 G HN 0.495 nan 8.290 nan 0.000 0.537 418 R N -1.121 119.469 120.500 0.149 0.000 2.902 418 R HA 0.731 5.071 4.340 -0.000 0.000 0.258 418 R C 0.063 176.615 176.300 0.420 0.000 1.071 418 R CA -1.156 55.081 56.100 0.228 0.000 1.024 418 R CB 1.009 31.403 30.300 0.156 0.000 1.184 418 R HN 0.208 nan 8.270 nan 0.000 0.492 419 L N 1.605 123.074 121.223 0.410 0.000 2.578 419 L HA -0.055 4.285 4.340 -0.000 0.000 0.279 419 L C -0.289 176.676 176.870 0.158 0.000 1.227 419 L CA 0.712 55.641 54.840 0.148 0.000 0.900 419 L CB 0.055 42.143 42.059 0.048 0.000 1.144 419 L HN 0.483 nan 8.230 nan 0.000 0.496 420 D N 6.455 126.904 120.400 0.082 0.000 2.453 420 D HA 0.141 4.781 4.640 -0.000 0.000 0.223 420 D C -1.447 175.001 176.300 0.246 0.000 1.183 420 D CA 0.200 54.301 54.000 0.169 0.000 0.933 420 D CB -0.116 40.757 40.800 0.121 0.000 1.038 420 D HN 0.489 nan 8.370 nan 0.000 0.513 421 W N 5.156 126.467 121.300 0.018 0.000 3.473 421 W HA 0.150 4.810 4.660 -0.000 0.000 0.324 421 W C -1.739 174.798 176.519 0.030 0.000 1.099 421 W CA -0.669 56.683 57.345 0.012 0.000 1.277 421 W CB 1.213 30.675 29.460 0.003 0.000 1.216 421 W HN 0.133 nan 8.180 nan 0.000 0.423 422 D N 3.662 123.850 120.400 -0.353 0.000 2.316 422 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 422 D C 0.926 177.016 176.300 -0.351 0.000 1.171 422 D CA 0.547 54.402 54.000 -0.240 0.000 0.856 422 D CB 1.163 41.836 40.800 -0.212 0.000 1.090 422 D HN 0.536 nan 8.370 nan 0.000 0.476 423 E N 2.325 122.492 120.200 -0.054 0.000 2.418 423 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 423 E C 0.293 176.894 176.600 0.002 0.000 1.026 423 E CA 0.346 56.782 56.400 0.060 0.000 0.862 423 E CB 0.300 30.100 29.700 0.167 0.000 0.799 423 E HN 0.358 nan 8.360 nan 0.000 0.518 424 N N 0.866 119.540 118.700 -0.045 0.000 2.279 424 N HA 0.001 4.741 4.740 -0.000 0.000 0.226 424 N C -0.085 175.388 175.510 -0.063 0.000 1.126 424 N CA 0.214 53.245 53.050 -0.031 0.000 0.846 424 N CB 0.683 39.161 38.487 -0.015 0.000 1.050 424 N HN 0.131 nan 8.380 nan 0.000 0.502 425 T N -3.113 111.371 114.554 -0.118 0.000 2.880 425 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 425 T C 1.632 176.288 174.700 -0.075 0.000 0.990 425 T CA -0.375 61.650 62.100 -0.125 0.000 0.938 425 T CB 1.028 69.764 68.868 -0.220 0.000 1.206 425 T HN 0.037 nan 8.240 nan 0.000 0.573 426 S N 0.321 115.986 115.700 -0.058 0.000 2.368 426 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 426 S C 2.423 177.045 174.600 0.037 0.000 1.029 426 S CA 0.644 58.842 58.200 -0.003 0.000 0.988 426 S CB -1.290 61.905 63.200 -0.009 0.000 0.838 426 S HN 1.012 nan 8.310 nan 0.000 0.462 427 A N 2.054 124.850 122.820 -0.040 0.000 1.933 427 A HA 0.193 4.513 4.320 -0.000 0.000 0.218 427 A C 2.349 180.021 177.584 0.148 0.000 1.175 427 A CA 1.610 53.661 52.037 0.023 0.000 0.628 427 A CB -1.725 17.163 19.000 -0.186 0.000 0.814 427 A HN 0.635 nan 8.150 nan 0.000 0.444 428 G N -0.705 108.055 108.800 -0.067 0.000 2.433 428 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 428 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 428 G C 1.716 176.746 174.900 0.216 0.000 1.186 428 G CA 0.893 46.051 45.100 0.098 0.000 0.779 428 G HN 0.507 nan 8.290 nan 0.000 0.543 429 R N -0.707 119.869 120.500 0.127 0.000 2.139 429 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 429 R C 2.188 178.589 176.300 0.168 0.000 1.145 429 R CA 1.729 57.902 56.100 0.123 0.000 0.976 429 R CB -0.487 29.864 30.300 0.086 0.000 0.866 429 R HN 0.499 nan 8.270 nan 0.000 0.449 430 Y N 0.511 120.876 120.300 0.109 0.000 2.184 430 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 430 Y C 2.102 178.079 175.900 0.128 0.000 1.129 430 Y CA 1.554 59.718 58.100 0.107 0.000 1.144 430 Y CB -0.362 38.165 38.460 0.112 0.000 0.995 430 Y HN -0.184 nan 8.280 nan 0.000 0.513 431 V N 1.060 121.090 119.914 0.192 0.000 2.261 431 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 431 V C 2.557 178.660 176.094 0.015 0.000 1.047 431 V CA 2.311 64.665 62.300 0.089 0.000 1.015 431 V CB -0.726 31.253 31.823 0.261 0.000 0.642 431 V HN 0.327 nan 8.190 nan 0.000 0.446 432 R N -0.343 120.213 120.500 0.093 0.000 2.117 432 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 432 R C 2.257 178.555 176.300 -0.003 0.000 1.143 432 R CA 2.005 58.140 56.100 0.059 0.000 0.968 432 R CB -0.156 30.199 30.300 0.091 0.000 0.863 432 R HN 0.619 nan 8.270 nan 0.000 0.444 433 E N -0.839 119.337 120.200 -0.040 0.000 2.299 433 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 433 E C 0.893 177.415 176.600 -0.131 0.000 0.998 433 E CA 0.440 56.798 56.400 -0.070 0.000 0.851 433 E CB 0.232 29.900 29.700 -0.052 0.000 0.795 433 E HN 0.358 nan 8.360 nan 0.000 0.492 434 N N -0.230 118.340 118.700 -0.217 0.000 2.203 434 N HA 0.082 4.822 4.740 -0.000 0.000 0.207 434 N C -0.293 175.158 175.510 -0.099 0.000 1.130 434 N CA 0.258 53.160 53.050 -0.247 0.000 0.861 434 N CB 0.913 39.077 38.487 -0.539 0.000 1.005 434 N HN 0.148 nan 8.380 nan 0.000 0.507 435 C N -0.305 118.979 119.300 -0.027 0.000 3.292 435 C HA 0.630 5.090 4.460 -0.000 0.000 0.338 435 C C -1.511 173.516 174.990 0.062 0.000 1.323 435 C CA -1.195 57.879 59.018 0.094 0.000 1.232 435 C CB 1.614 29.404 27.740 0.083 0.000 1.517 435 C HN 0.250 nan 8.230 nan 0.000 0.470 436 K N -0.726 119.732 120.400 0.097 0.000 2.499 436 K HA 0.767 5.087 4.320 -0.000 0.000 0.277 436 K C -3.383 173.253 176.600 0.060 0.000 1.025 436 K CA -1.511 54.777 56.287 0.002 0.000 0.900 436 K CB 0.815 33.229 32.500 -0.143 0.000 1.494 436 K HN 0.350 nan 8.250 nan 0.000 0.442 437 P HA -0.097 nan 4.420 nan 0.000 0.264 437 P C 0.696 178.067 177.300 0.118 0.000 1.183 437 P CA -0.193 62.945 63.100 0.064 0.000 0.763 437 P CB 0.316 32.035 31.700 0.032 0.000 0.807 438 L N 5.078 126.400 121.223 0.165 0.000 2.051 438 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 438 L C 1.886 178.993 176.870 0.395 0.000 1.076 438 L CA 1.984 57.002 54.840 0.295 0.000 0.758 438 L CB -0.600 41.561 42.059 0.169 0.000 0.890 438 L HN 0.332 nan 8.230 nan 0.000 0.433 439 R N -1.032 119.561 120.500 0.155 0.000 2.323 439 R HA 0.009 4.349 4.340 -0.000 0.000 0.198 439 R C 1.858 178.042 176.300 -0.193 0.000 0.988 439 R CA 0.252 56.310 56.100 -0.071 0.000 1.041 439 R CB -0.122 30.160 30.300 -0.029 0.000 0.926 439 R HN 0.419 nan 8.270 nan 0.000 0.476 440 R N -0.808 119.625 120.500 -0.112 0.000 2.299 440 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 440 R C 0.645 176.801 176.300 -0.240 0.000 0.971 440 R CA 0.577 56.553 56.100 -0.208 0.000 1.030 440 R CB 0.226 30.377 30.300 -0.249 0.000 0.932 440 R HN 0.243 nan 8.270 nan 0.000 0.477 441 Y N 0.571 120.898 120.300 0.046 0.000 2.529 441 Y HA 0.076 4.625 4.550 -0.000 0.000 0.290 441 Y C 0.562 176.518 175.900 0.093 0.000 1.177 441 Y CA -0.113 58.091 58.100 0.173 0.000 1.305 441 Y CB -0.021 38.722 38.460 0.472 0.000 1.047 441 Y HN -0.076 nan 8.280 nan 0.000 0.522 442 L N 0.559 121.694 121.223 -0.147 0.000 2.584 442 L HA -0.106 4.234 4.340 -0.000 0.000 0.272 442 L C 1.467 178.387 176.870 0.084 0.000 1.195 442 L CA 0.379 55.146 54.840 -0.122 0.000 0.920 442 L CB 0.472 42.274 42.059 -0.428 0.000 1.173 442 L HN 0.172 nan 8.230 nan 0.000 0.489 443 T N 0.450 115.165 114.554 0.268 0.000 2.904 443 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 443 T C 0.801 175.484 174.700 -0.029 0.000 1.059 443 T CA 1.202 63.363 62.100 0.101 0.000 1.137 443 T CB 0.083 69.006 68.868 0.091 0.000 0.879 443 T HN 0.643 nan 8.240 nan 0.000 0.467 444 S N -0.732 114.879 115.700 -0.149 0.000 2.667 444 S HA 0.401 4.871 4.470 -0.000 0.000 0.292 444 S C -0.261 174.163 174.600 -0.294 0.000 1.126 444 S CA -0.705 57.275 58.200 -0.367 0.000 0.881 444 S CB 1.631 64.298 63.200 -0.888 0.000 1.132 444 S HN -0.075 nan 8.310 nan 0.000 0.492 445 E N 0.719 120.810 120.200 -0.181 0.000 2.476 445 E HA 0.355 4.705 4.350 -0.000 0.000 0.199 445 E C 0.670 177.323 176.600 0.087 0.000 1.021 445 E CA 0.120 56.508 56.400 -0.021 0.000 0.907 445 E CB 0.508 30.234 29.700 0.043 0.000 0.974 445 E HN 0.658 nan 8.360 nan 0.000 0.489 446 A N 1.434 124.246 122.820 -0.012 0.000 2.466 446 A HA -0.024 4.296 4.320 -0.000 0.000 0.238 446 A C 1.374 179.100 177.584 0.236 0.000 1.074 446 A CA -0.046 52.048 52.037 0.095 0.000 0.774 446 A CB 0.460 19.502 19.000 0.070 0.000 1.015 446 A HN -0.072 nan 8.150 nan 0.000 0.498 447 E N 0.606 120.935 120.200 0.216 0.000 2.085 447 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 447 E C 1.973 178.737 176.600 0.272 0.000 0.994 447 E CA 1.784 58.326 56.400 0.236 0.000 0.801 447 E CB -0.177 29.607 29.700 0.140 0.000 0.743 447 E HN 0.937 nan 8.360 nan 0.000 0.453 448 E N -0.370 119.991 120.200 0.269 0.000 2.160 448 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 448 E C 1.873 178.673 176.600 0.334 0.000 0.991 448 E CA 1.181 57.765 56.400 0.306 0.000 0.810 448 E CB -0.450 29.411 29.700 0.269 0.000 0.742 448 E HN 0.462 nan 8.360 nan 0.000 0.466 449 H N -0.023 119.140 119.070 0.155 0.000 2.333 449 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 449 H C 2.150 177.468 175.328 -0.018 0.000 1.075 449 H CA 1.465 57.541 56.048 0.046 0.000 1.348 449 H CB -0.084 29.676 29.762 -0.003 0.000 1.393 449 H HN 0.353 nan 8.280 nan 0.000 0.509 450 H N 1.198 120.375 119.070 0.178 0.000 2.387 450 H HA -0.109 4.446 4.556 -0.000 0.000 0.299 450 H C 2.200 177.582 175.328 0.090 0.000 1.099 450 H CA 1.134 57.242 56.048 0.100 0.000 1.315 450 H CB 0.153 29.955 29.762 0.067 0.000 1.380 450 H HN 0.547 nan 8.280 nan 0.000 0.513 451 Q N -0.012 119.919 119.800 0.218 0.000 2.084 451 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 451 Q C 2.503 178.444 176.000 -0.099 0.000 0.978 451 Q CA 0.970 56.887 55.803 0.189 0.000 0.844 451 Q CB -0.234 28.693 28.738 0.315 0.000 0.898 451 Q HN 0.206 nan 8.270 nan 0.000 0.426 452 L N 0.265 121.199 121.223 -0.482 0.000 1.990 452 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 452 L C 1.954 178.414 176.870 -0.684 0.000 1.072 452 L CA 1.842 55.975 54.840 -1.178 0.000 0.755 452 L CB -0.676 40.687 42.059 -1.160 0.000 0.889 452 L HN 0.105 nan 8.230 nan 0.000 0.432 453 F N -0.176 119.515 119.950 -0.431 0.000 2.293 453 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 453 F C 2.189 177.887 175.800 -0.170 0.000 1.086 453 F CA 1.138 58.973 58.000 -0.275 0.000 1.375 453 F CB -0.344 38.550 39.000 -0.176 0.000 1.045 453 F HN 0.213 nan 8.300 nan 0.000 0.516 454 D N 0.139 120.563 120.400 0.040 0.000 2.097 454 D HA -0.176 4.463 4.640 -0.000 0.000 0.195 454 D C 2.258 178.539 176.300 -0.033 0.000 0.989 454 D CA 0.933 54.977 54.000 0.073 0.000 0.827 454 D CB -0.734 40.185 40.800 0.199 0.000 0.966 454 D HN 0.145 nan 8.370 nan 0.000 0.456 455 L N 1.134 122.173 121.223 -0.307 0.000 1.971 455 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 455 L C 2.274 178.928 176.870 -0.360 0.000 1.072 455 L CA 1.518 56.013 54.840 -0.574 0.000 0.758 455 L CB -0.732 40.757 42.059 -0.949 0.000 0.889 455 L HN 0.025 nan 8.230 nan 0.000 0.433 456 I N -0.716 119.600 120.570 -0.424 0.000 2.151 456 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 456 I C 2.543 178.489 176.117 -0.284 0.000 1.080 456 I CA 1.775 62.839 61.300 -0.393 0.000 1.339 456 I CB -0.409 37.266 38.000 -0.543 0.000 1.039 456 I HN 0.430 nan 8.210 nan 0.000 0.409 457 E N 0.403 120.489 120.200 -0.191 0.000 2.118 457 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 457 E C 2.248 178.790 176.600 -0.098 0.000 0.992 457 E CA 1.609 57.944 56.400 -0.109 0.000 0.804 457 E CB 0.111 29.805 29.700 -0.010 0.000 0.741 457 E HN 0.418 nan 8.360 nan 0.000 0.458 458 S N 0.065 115.720 115.700 -0.074 0.000 2.395 458 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 458 S C 1.851 176.426 174.600 -0.042 0.000 1.027 458 S CA 0.738 58.923 58.200 -0.024 0.000 0.965 458 S CB -0.036 63.181 63.200 0.028 0.000 0.812 458 S HN 0.258 nan 8.310 nan 0.000 0.482 459 M N 0.880 120.417 119.600 -0.105 0.000 2.296 459 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 459 M C 0.512 176.702 176.300 -0.184 0.000 1.064 459 M CA 1.108 56.343 55.300 -0.109 0.000 1.109 459 M CB -0.343 32.164 32.600 -0.156 0.000 1.396 459 M HN 0.181 nan 8.290 nan 0.000 0.430 460 L N 0.711 121.733 121.223 -0.336 0.000 3.001 460 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 460 L C 0.246 177.006 176.870 -0.183 0.000 1.321 460 L CA -0.539 53.948 54.840 -0.588 0.000 1.138 460 L CB -0.722 40.835 42.059 -0.837 0.000 1.503 460 L HN 0.060 nan 8.230 nan 0.000 0.487 461 E N -0.153 120.055 120.200 0.013 0.000 2.344 461 E HA -0.039 4.311 4.350 -0.000 0.000 0.270 461 E C 0.564 177.302 176.600 0.229 0.000 1.021 461 E CA 0.104 56.559 56.400 0.090 0.000 0.887 461 E CB 0.571 30.331 29.700 0.099 0.000 0.997 461 E HN 0.149 nan 8.360 nan 0.000 0.429 462 Y N 2.610 123.053 120.300 0.238 0.000 2.097 462 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 462 Y C 0.957 176.901 175.900 0.074 0.000 1.152 462 Y CA 1.867 60.064 58.100 0.161 0.000 1.136 462 Y CB -0.248 38.265 38.460 0.089 0.000 0.975 462 Y HN 0.548 nan 8.280 nan 0.000 0.498 463 E N 0.687 121.027 120.200 0.233 0.000 2.180 463 E HA 0.097 4.447 4.350 -0.000 0.000 0.283 463 E C -1.974 174.689 176.600 0.105 0.000 1.061 463 E CA -2.029 54.448 56.400 0.128 0.000 0.861 463 E CB 1.080 30.839 29.700 0.099 0.000 1.056 463 E HN -0.014 nan 8.360 nan 0.000 0.407 464 P HA -0.199 nan 4.420 nan 0.000 0.215 464 P C 0.624 177.962 177.300 0.063 0.000 1.153 464 P CA 1.634 64.779 63.100 0.075 0.000 0.853 464 P CB 0.210 31.944 31.700 0.056 0.000 0.788 465 A N -0.410 122.438 122.820 0.047 0.000 2.015 465 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 465 A C 2.028 179.639 177.584 0.046 0.000 1.163 465 A CA 1.559 53.618 52.037 0.037 0.000 0.646 465 A CB -0.913 18.102 19.000 0.025 0.000 0.806 465 A HN 0.168 nan 8.150 nan 0.000 0.448 466 K N -0.871 119.564 120.400 0.058 0.000 2.361 466 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 466 K C 1.051 177.694 176.600 0.072 0.000 1.039 466 K CA -0.193 56.132 56.287 0.063 0.000 1.001 466 K CB 0.104 32.646 32.500 0.070 0.000 0.795 466 K HN 0.380 nan 8.250 nan 0.000 0.495 467 R N 1.696 122.246 120.500 0.084 0.000 2.623 467 R HA 0.008 4.347 4.340 -0.000 0.000 0.271 467 R C -0.310 176.037 176.300 0.078 0.000 1.043 467 R CA -0.318 55.838 56.100 0.093 0.000 1.083 467 R CB 0.258 30.631 30.300 0.123 0.000 0.974 467 R HN -0.056 nan 8.270 nan 0.000 0.436 468 L N 3.684 124.952 121.223 0.075 0.000 2.615 468 L HA -0.062 4.278 4.340 -0.000 0.000 0.284 468 L C 0.277 177.197 176.870 0.084 0.000 1.237 468 L CA 1.148 56.036 54.840 0.080 0.000 0.905 468 L CB 0.599 42.704 42.059 0.077 0.000 1.149 468 L HN 0.826 nan 8.230 nan 0.000 0.499 469 T N 1.967 116.572 114.554 0.085 0.000 2.874 469 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 469 T C 1.365 176.136 174.700 0.118 0.000 0.994 469 T CA -0.758 61.394 62.100 0.087 0.000 1.015 469 T CB 0.671 69.580 68.868 0.068 0.000 1.028 469 T HN 0.558 nan 8.240 nan 0.000 0.523 470 L N 1.048 122.357 121.223 0.143 0.000 2.217 470 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 470 L C 2.870 179.815 176.870 0.125 0.000 1.107 470 L CA 1.157 56.084 54.840 0.146 0.000 0.783 470 L CB -0.978 41.184 42.059 0.173 0.000 0.919 470 L HN 1.037 nan 8.230 nan 0.000 0.442 471 G N 0.081 108.951 108.800 0.116 0.000 2.433 471 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 471 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 471 G C 1.374 176.350 174.900 0.127 0.000 1.186 471 G CA 0.557 45.719 45.100 0.105 0.000 0.779 471 G HN 0.379 nan 8.290 nan 0.000 0.543 472 E N 0.589 120.865 120.200 0.127 0.000 2.085 472 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 472 E C 2.931 179.658 176.600 0.211 0.000 0.994 472 E CA 0.811 57.299 56.400 0.147 0.000 0.801 472 E CB -0.236 29.539 29.700 0.125 0.000 0.743 472 E HN 0.397 nan 8.360 nan 0.000 0.453 473 A N 1.297 124.246 122.820 0.215 0.000 1.892 473 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 473 A C 2.197 180.049 177.584 0.445 0.000 1.188 473 A CA 1.371 53.586 52.037 0.297 0.000 0.631 473 A CB -0.816 18.326 19.000 0.236 0.000 0.822 473 A HN 0.177 nan 8.150 nan 0.000 0.447 474 L N -0.783 120.630 121.223 0.316 0.000 2.265 474 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 474 L C 2.255 179.383 176.870 0.432 0.000 1.117 474 L CA 0.762 55.812 54.840 0.349 0.000 0.782 474 L CB -0.361 41.781 42.059 0.138 0.000 0.914 474 L HN 0.383 nan 8.230 nan 0.000 0.441 475 Q N -1.351 118.646 119.800 0.328 0.000 2.403 475 Q HA 0.021 4.360 4.340 -0.000 0.000 0.203 475 Q C 0.595 176.756 176.000 0.268 0.000 0.932 475 Q CA 0.270 56.227 55.803 0.257 0.000 0.945 475 Q CB -0.246 28.591 28.738 0.165 0.000 1.045 475 Q HN 0.422 nan 8.270 nan 0.000 0.511 476 H N 1.564 120.790 119.070 0.260 0.000 2.815 476 H HA 0.001 4.556 4.556 -0.000 0.000 0.350 476 H C -1.544 173.851 175.328 0.112 0.000 1.080 476 H CA -1.313 54.826 56.048 0.153 0.000 1.433 476 H CB 1.341 31.163 29.762 0.101 0.000 1.432 476 H HN -0.156 nan 8.280 nan 0.000 0.592 477 P HA -0.224 nan 4.420 nan 0.000 0.217 477 P C 1.465 178.865 177.300 0.167 0.000 1.151 477 P CA 1.169 64.273 63.100 0.007 0.000 0.849 477 P CB -0.225 31.405 31.700 -0.118 0.000 0.787 478 F N -0.759 119.297 119.950 0.177 0.000 2.192 478 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 478 F C 1.441 177.133 175.800 -0.179 0.000 1.079 478 F CA 1.375 59.302 58.000 -0.122 0.000 1.303 478 F CB -0.638 38.093 39.000 -0.449 0.000 1.024 478 F HN -0.178 nan 8.300 nan 0.000 0.494 479 F N -0.386 119.561 119.950 -0.006 0.000 2.693 479 F HA 0.386 4.912 4.527 -0.000 0.000 0.303 479 F C 2.065 177.722 175.800 -0.238 0.000 1.097 479 F CA 0.034 57.893 58.000 -0.236 0.000 1.330 479 F CB -1.435 37.508 39.000 -0.095 0.000 1.067 479 F HN 0.020 nan 8.300 nan 0.000 0.565 480 A N 0.769 123.599 122.820 0.018 0.000 1.948 480 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 480 A C 2.402 179.946 177.584 -0.066 0.000 1.177 480 A CA 1.711 53.743 52.037 -0.008 0.000 0.636 480 A CB -0.485 18.517 19.000 0.003 0.000 0.815 480 A HN 0.323 nan 8.150 nan 0.000 0.449 481 R N -0.258 120.182 120.500 -0.100 0.000 2.097 481 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 481 R C 2.018 178.226 176.300 -0.153 0.000 1.135 481 R CA 1.801 57.833 56.100 -0.113 0.000 0.934 481 R CB -0.685 29.542 30.300 -0.122 0.000 0.846 481 R HN 0.521 nan 8.270 nan 0.000 0.431 482 L N 0.131 121.205 121.223 -0.248 0.000 2.265 482 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 482 L C 2.454 179.124 176.870 -0.334 0.000 1.117 482 L CA 1.177 55.803 54.840 -0.356 0.000 0.782 482 L CB -0.348 41.310 42.059 -0.668 0.000 0.914 482 L HN 0.156 nan 8.230 nan 0.000 0.441 483 R N -0.131 120.207 120.500 -0.270 0.000 2.073 483 R HA 0.116 4.456 4.340 -0.000 0.000 0.229 483 R C 0.633 176.908 176.300 -0.042 0.000 1.120 483 R CA 1.105 57.145 56.100 -0.100 0.000 0.967 483 R CB 0.014 30.301 30.300 -0.022 0.000 0.862 483 R HN 0.380 nan 8.270 nan 0.000 0.436 484 A N 0.000 122.790 122.820 -0.050 0.000 2.254 484 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 484 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 484 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 484 A HN 0.000 nan 8.150 nan 0.000 0.486