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 2hz0_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMF 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.335 176.300 0.058 0.000 2.045 233 D CA 0.000 54.070 54.000 0.116 0.000 0.868 233 D CB 0.000 40.923 40.800 0.205 0.000 0.688 234 K N -1.190 119.183 120.400 -0.046 0.000 3.058 234 K HA -0.155 4.165 4.320 -0.000 0.000 0.445 234 K C 0.357 176.766 176.600 -0.318 0.000 0.347 234 K CA 1.035 57.155 56.287 -0.277 0.000 1.973 234 K CB -1.989 30.207 32.500 -0.506 0.000 0.492 234 K HN 0.091 nan 8.250 nan 0.000 0.388 235 W N 3.227 124.550 121.300 0.039 0.000 2.467 235 W HA 0.226 4.886 4.660 0.000 0.000 0.275 235 W C 0.449 176.990 176.519 0.037 0.000 1.239 235 W CA 0.321 57.685 57.345 0.032 0.000 1.266 235 W CB -0.033 29.437 29.460 0.015 0.000 1.112 235 W HN 0.061 nan 8.180 nan 0.000 0.576 236 E N 1.906 122.247 120.200 0.236 0.000 2.442 236 E HA 0.055 4.405 4.350 -0.000 0.000 0.262 236 E C 0.420 177.108 176.600 0.146 0.000 1.004 236 E CA 0.620 57.122 56.400 0.171 0.000 0.928 236 E CB 0.320 30.100 29.700 0.134 0.000 0.937 236 E HN 0.260 nan 8.360 nan 0.000 0.446 237 M N -0.798 118.881 119.600 0.131 0.000 3.372 237 M HA 0.527 5.007 4.480 -0.000 0.000 0.292 237 M C -1.366 175.004 176.300 0.116 0.000 1.391 237 M CA -0.709 54.677 55.300 0.143 0.000 0.786 237 M CB 2.197 34.870 32.600 0.121 0.000 1.798 237 M HN 0.117 nan 8.290 nan 0.000 0.442 238 E N -0.107 120.171 120.200 0.130 0.000 2.343 238 E HA 0.543 4.893 4.350 -0.000 0.000 0.278 238 E C -1.421 175.251 176.600 0.121 0.000 0.910 238 E CA -1.053 55.406 56.400 0.098 0.000 0.757 238 E CB 2.471 32.220 29.700 0.082 0.000 1.218 238 E HN 0.779 nan 8.360 nan 0.000 0.435 239 R N -0.034 120.533 120.500 0.111 0.000 2.738 239 R HA 0.261 4.601 4.340 -0.000 0.000 0.268 239 R C -0.192 176.170 176.300 0.103 0.000 1.062 239 R CA 1.410 57.603 56.100 0.154 0.000 1.158 239 R CB 0.143 30.580 30.300 0.228 0.000 1.046 239 R HN 0.952 nan 8.270 nan 0.000 0.493 240 T N 1.062 115.676 114.554 0.100 0.000 4.897 240 T HA -0.112 4.238 4.350 -0.000 0.000 0.293 240 T C -0.268 174.489 174.700 0.096 0.000 1.495 240 T CA 1.362 63.507 62.100 0.075 0.000 2.723 240 T CB -1.167 67.730 68.868 0.048 0.000 1.638 240 T HN 0.817 nan 8.240 nan 0.000 1.013 241 D N -0.779 119.711 120.400 0.149 0.000 2.502 241 D HA 0.408 5.048 4.640 -0.000 0.000 0.232 241 D C -0.048 176.414 176.300 0.270 0.000 1.137 241 D CA -0.053 54.089 54.000 0.237 0.000 0.827 241 D CB 0.841 41.854 40.800 0.354 0.000 1.141 241 D HN 0.443 nan 8.370 nan 0.000 0.517 242 I N 0.785 121.448 120.570 0.155 0.000 2.447 242 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 242 I C -0.599 175.539 176.117 0.035 0.000 1.023 242 I CA -0.250 61.102 61.300 0.087 0.000 1.083 242 I CB 2.231 40.223 38.000 -0.012 0.000 1.245 242 I HN -0.258 nan 8.210 nan 0.000 0.434 243 T N 6.944 121.513 114.554 0.026 0.000 2.771 243 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 243 T C 0.073 174.753 174.700 -0.033 0.000 0.954 243 T CA -0.499 61.602 62.100 0.002 0.000 1.045 243 T CB 0.587 69.461 68.868 0.011 0.000 0.917 243 T HN 0.242 nan 8.240 nan 0.000 0.484 244 M N 4.191 123.757 119.600 -0.057 0.000 2.144 244 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 244 M C 0.481 176.759 176.300 -0.037 0.000 1.217 244 M CA -0.311 54.932 55.300 -0.096 0.000 1.087 244 M CB 0.961 33.449 32.600 -0.186 0.000 1.609 244 M HN 0.547 nan 8.290 nan 0.000 0.467 245 K N 1.562 121.969 120.400 0.012 0.000 2.415 245 K HA 0.438 4.758 4.320 -0.000 0.000 0.275 245 K C 0.296 177.013 176.600 0.196 0.000 1.019 245 K CA -0.773 55.574 56.287 0.098 0.000 1.173 245 K CB 0.179 32.743 32.500 0.107 0.000 1.602 245 K HN 0.678 nan 8.250 nan 0.000 0.717 246 H N 1.155 120.314 119.070 0.148 0.000 2.660 246 H HA 0.186 4.742 4.556 -0.000 0.000 0.374 246 H C -0.273 175.201 175.328 0.244 0.000 1.291 246 H CA 0.007 56.182 56.048 0.213 0.000 1.437 246 H CB 0.453 30.285 29.762 0.117 0.000 1.509 246 H HN 0.210 nan 8.280 nan 0.000 0.614 247 K N 0.412 120.859 120.400 0.080 0.000 2.276 247 K HA 0.088 4.408 4.320 -0.000 0.000 0.259 247 K C 0.839 177.328 176.600 -0.185 0.000 1.001 247 K CA -0.171 55.945 56.287 -0.284 0.000 0.927 247 K CB 0.596 32.948 32.500 -0.246 0.000 0.969 247 K HN 0.633 nan 8.250 nan 0.000 0.490 248 L N 0.538 121.673 121.223 -0.147 0.000 2.730 248 L HA 0.252 4.592 4.340 -0.000 0.000 0.236 248 L C 0.982 177.904 176.870 0.086 0.000 1.061 248 L CA 0.137 54.998 54.840 0.034 0.000 0.898 248 L CB 0.846 42.974 42.059 0.116 0.000 1.270 248 L HN 0.943 nan 8.230 nan 0.000 0.500 249 G N -0.896 107.923 108.800 0.032 0.000 2.367 249 G HA2 0.443 4.403 3.960 -0.000 0.000 0.272 249 G HA3 0.443 4.403 3.960 -0.000 0.000 0.272 249 G C -1.161 173.766 174.900 0.045 0.000 1.271 249 G CA -0.023 45.069 45.100 -0.014 0.000 0.893 249 G HN 0.275 nan 8.290 nan 0.000 0.485 250 G N -2.266 106.562 108.800 0.047 0.000 2.325 250 G HA2 0.830 4.790 3.960 -0.000 0.000 0.295 250 G HA3 0.830 4.790 3.960 -0.000 0.000 0.295 250 G C -0.110 174.816 174.900 0.044 0.000 1.274 250 G CA 0.905 46.055 45.100 0.083 0.000 0.857 250 G HN 2.042 nan 8.290 nan 0.000 0.499 251 G N -1.868 106.952 108.800 0.033 0.000 3.183 251 G HA2 0.477 4.437 3.960 -0.000 0.000 0.247 251 G HA3 0.477 4.437 3.960 -0.000 0.000 0.247 251 G C 0.699 175.564 174.900 -0.058 0.000 1.211 251 G CA 0.861 45.960 45.100 -0.002 0.000 0.835 251 G HN 0.747 nan 8.290 nan 0.000 0.604 252 Q N -1.657 118.103 119.800 -0.067 0.000 2.096 252 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 252 Q C -0.253 175.512 176.000 -0.391 0.000 0.993 252 Q CA 1.596 57.295 55.803 -0.173 0.000 0.862 252 Q CB -0.159 28.553 28.738 -0.043 0.000 0.915 252 Q HN 0.478 nan 8.270 nan 0.000 0.416 253 Y N -2.141 118.028 120.300 -0.217 0.000 2.605 253 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 253 Y C 0.047 175.896 175.900 -0.084 0.000 1.036 253 Y CA -0.273 57.696 58.100 -0.220 0.000 1.065 253 Y CB 2.556 40.752 38.460 -0.440 0.000 1.288 253 Y HN 0.209 nan 8.280 nan 0.000 0.481 254 G N 2.044 110.950 108.800 0.177 0.000 2.879 254 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 254 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 254 G C -1.413 173.560 174.900 0.123 0.000 1.115 254 G CA -0.758 44.447 45.100 0.176 0.000 0.770 254 G HN 0.648 nan 8.290 nan 0.000 0.601 255 E N 0.046 120.332 120.200 0.144 0.000 2.293 255 E HA 0.680 5.030 4.350 -0.000 0.000 0.270 255 E C -0.714 175.905 176.600 0.030 0.000 0.879 255 E CA -1.240 55.183 56.400 0.039 0.000 0.756 255 E CB 2.846 32.539 29.700 -0.012 0.000 1.208 255 E HN 0.529 nan 8.360 nan 0.000 0.428 256 V N 2.610 122.474 119.914 -0.084 0.000 2.459 256 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 256 V C -1.186 174.784 176.094 -0.208 0.000 1.029 256 V CA -0.655 61.622 62.300 -0.037 0.000 0.874 256 V CB 0.467 32.285 31.823 -0.008 0.000 0.985 256 V HN 0.603 nan 8.190 nan 0.000 0.438 257 Y N 1.463 121.752 120.300 -0.018 0.000 2.509 257 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 257 Y C 0.369 176.212 175.900 -0.095 0.000 1.038 257 Y CA -0.827 57.233 58.100 -0.066 0.000 1.089 257 Y CB 1.572 39.990 38.460 -0.071 0.000 1.241 257 Y HN 0.658 nan 8.280 nan 0.000 0.468 258 E N 0.793 120.984 120.200 -0.014 0.000 2.343 258 E HA 0.610 4.960 4.350 -0.000 0.000 0.269 258 E C -0.433 176.137 176.600 -0.050 0.000 1.047 258 E CA -0.275 56.093 56.400 -0.053 0.000 0.874 258 E CB 0.923 30.503 29.700 -0.200 0.000 1.033 258 E HN 0.873 nan 8.360 nan 0.000 0.409 259 G N 1.002 109.760 108.800 -0.071 0.000 2.645 259 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 259 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 259 G C -1.588 173.285 174.900 -0.044 0.000 1.415 259 G CA -0.574 44.490 45.100 -0.061 0.000 0.785 259 G HN 0.444 nan 8.290 nan 0.000 0.483 260 V N -0.083 119.833 119.914 0.004 0.000 2.531 260 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 260 V C -0.960 175.239 176.094 0.176 0.000 1.034 260 V CA -0.666 61.675 62.300 0.070 0.000 0.865 260 V CB 2.100 33.946 31.823 0.038 0.000 0.995 260 V HN 0.721 nan 8.190 nan 0.000 0.424 261 W N 5.456 126.776 121.300 0.033 0.000 1.603 261 W HA 0.339 5.000 4.660 0.000 0.000 0.392 261 W C 1.304 177.866 176.519 0.071 0.000 0.661 261 W CA -1.770 55.627 57.345 0.088 0.000 2.021 261 W CB -0.613 28.944 29.460 0.162 0.000 1.759 261 W HN 0.816 nan 8.180 nan 0.000 0.334 262 K N 0.912 121.435 120.400 0.204 0.000 2.163 262 K HA -0.460 3.860 4.320 -0.000 0.000 0.222 262 K C 2.100 178.639 176.600 -0.102 0.000 0.990 262 K CA 3.521 59.833 56.287 0.043 0.000 0.959 262 K CB -1.172 31.346 32.500 0.030 0.000 0.882 262 K HN 0.161 nan 8.250 nan 0.000 0.472 263 K N 0.441 120.694 120.400 -0.245 0.000 2.015 263 K HA -0.234 4.086 4.320 -0.000 0.000 0.220 263 K C 2.162 178.326 176.600 -0.727 0.000 1.055 263 K CA 2.299 58.214 56.287 -0.619 0.000 0.951 263 K CB -1.751 30.090 32.500 -1.098 0.000 0.725 263 K HN 0.554 nan 8.250 nan 0.000 0.449 264 Y N 1.435 121.504 120.300 -0.385 0.000 2.470 264 Y HA 0.348 4.898 4.550 -0.000 0.000 0.302 264 Y C 1.354 177.145 175.900 -0.183 0.000 1.194 264 Y CA -0.169 57.722 58.100 -0.347 0.000 1.271 264 Y CB -0.654 37.445 38.460 -0.602 0.000 1.092 264 Y HN 0.188 nan 8.280 nan 0.000 0.513 265 S N -0.486 115.177 115.700 -0.061 0.000 3.002 265 S HA -0.238 4.232 4.470 -0.000 0.000 0.289 265 S C 0.255 174.891 174.600 0.061 0.000 1.309 265 S CA 0.617 58.818 58.200 0.001 0.000 1.195 265 S CB -1.363 61.826 63.200 -0.018 0.000 1.433 265 S HN 0.379 nan 8.310 nan 0.000 0.711 266 L N 2.951 124.251 121.223 0.129 0.000 2.367 266 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 266 L C 0.679 177.645 176.870 0.160 0.000 1.129 266 L CA 0.826 55.766 54.840 0.166 0.000 0.839 266 L CB 0.401 42.605 42.059 0.241 0.000 1.133 266 L HN 0.133 nan 8.230 nan 0.000 0.453 267 T N 4.883 119.473 114.554 0.060 0.000 2.919 267 T HA 0.519 4.869 4.350 -0.000 0.000 0.302 267 T C -0.142 174.592 174.700 0.058 0.000 1.031 267 T CA 0.185 62.248 62.100 -0.062 0.000 1.127 267 T CB 0.601 69.272 68.868 -0.328 0.000 0.952 267 T HN 0.616 nan 8.240 nan 0.000 0.540 268 V N -0.603 119.335 119.914 0.041 0.000 3.182 268 V HA 1.015 5.135 4.120 -0.000 0.000 0.308 268 V C -1.014 175.143 176.094 0.105 0.000 1.240 268 V CA -1.530 60.841 62.300 0.117 0.000 1.063 268 V CB 1.684 33.541 31.823 0.057 0.000 1.076 268 V HN 0.997 nan 8.190 nan 0.000 0.446 269 A N 0.599 123.468 122.820 0.082 0.000 2.355 269 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 269 A C -0.977 176.586 177.584 -0.035 0.000 1.094 269 A CA -0.690 51.376 52.037 0.049 0.000 0.764 269 A CB 1.731 20.743 19.000 0.020 0.000 1.230 269 A HN 1.536 nan 8.150 nan 0.000 0.448 270 V N 2.641 122.533 119.914 -0.036 0.000 2.525 270 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 270 V C -0.086 176.036 176.094 0.047 0.000 1.034 270 V CA -0.695 61.558 62.300 -0.078 0.000 0.863 270 V CB 1.725 33.369 31.823 -0.297 0.000 0.999 270 V HN 0.934 nan 8.190 nan 0.000 0.423 271 K N 2.668 123.133 120.400 0.109 0.000 2.156 271 K HA 0.740 5.060 4.320 -0.000 0.000 0.271 271 K C -0.550 176.314 176.600 0.439 0.000 0.995 271 K CA -0.155 56.266 56.287 0.223 0.000 0.890 271 K CB 1.396 33.980 32.500 0.141 0.000 1.073 271 K HN 0.806 nan 8.250 nan 0.000 0.454 272 T N 3.023 117.827 114.554 0.416 0.000 2.901 272 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 272 T C -0.618 174.218 174.700 0.227 0.000 1.084 272 T CA -0.738 61.570 62.100 0.347 0.000 1.008 272 T CB 1.076 70.140 68.868 0.327 0.000 1.170 272 T HN 0.405 nan 8.240 nan 0.000 0.509 273 L N 0.885 122.110 121.223 0.003 0.000 2.298 273 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 273 L C 0.252 177.135 176.870 0.022 0.000 1.010 273 L CA -1.166 53.674 54.840 -0.000 0.000 0.812 273 L CB 1.448 43.402 42.059 -0.175 0.000 1.331 273 L HN 0.458 nan 8.230 nan 0.000 0.450 274 K N -0.307 120.122 120.400 0.049 0.000 2.098 274 K HA 0.129 4.449 4.320 -0.000 0.000 0.244 274 K C 1.052 177.656 176.600 0.006 0.000 1.014 274 K CA -0.570 55.745 56.287 0.046 0.000 0.917 274 K CB 1.159 33.705 32.500 0.077 0.000 1.072 274 K HN 0.381 nan 8.250 nan 0.000 0.477 275 E N 0.797 121.000 120.200 0.005 0.000 2.035 275 E HA -0.190 4.160 4.350 -0.000 0.000 0.204 275 E C 0.273 176.868 176.600 -0.008 0.000 1.025 275 E CA 1.762 58.155 56.400 -0.012 0.000 0.835 275 E CB -0.273 29.424 29.700 -0.006 0.000 0.764 275 E HN 0.553 nan 8.360 nan 0.000 0.457 276 D N 0.098 120.503 120.400 0.009 0.000 3.163 276 D HA 0.203 4.843 4.640 -0.000 0.000 0.284 276 D C -0.956 175.359 176.300 0.025 0.000 1.368 276 D CA 0.093 54.099 54.000 0.010 0.000 0.895 276 D CB 0.607 41.414 40.800 0.013 0.000 1.061 276 D HN 0.059 nan 8.370 nan 0.000 0.496 277 T N 1.245 115.804 114.554 0.008 0.000 2.929 277 T HA 0.242 4.592 4.350 -0.000 0.000 0.331 277 T C 1.087 175.720 174.700 -0.111 0.000 1.120 277 T CA -0.422 61.665 62.100 -0.022 0.000 0.973 277 T CB 0.300 69.177 68.868 0.016 0.000 1.036 277 T HN 0.024 nan 8.240 nan 0.000 0.502 278 M N 3.531 123.064 119.600 -0.112 0.000 3.709 278 M HA 0.154 4.634 4.480 -0.000 0.000 0.197 278 M C 0.492 176.699 176.300 -0.156 0.000 1.511 278 M CA 0.313 55.551 55.300 -0.103 0.000 1.688 278 M CB -0.044 32.517 32.600 -0.065 0.000 1.109 278 M HN 0.306 nan 8.290 nan 0.000 0.561 279 E N 0.582 120.669 120.200 -0.189 0.000 3.157 279 E HA 0.112 4.462 4.350 -0.000 0.000 0.203 279 E C 1.191 177.722 176.600 -0.115 0.000 0.982 279 E CA 0.016 56.305 56.400 -0.185 0.000 1.217 279 E CB 0.449 29.963 29.700 -0.310 0.000 1.123 279 E HN 0.342 nan 8.360 nan 0.000 0.457 280 V N 1.117 120.953 119.914 -0.129 0.000 2.231 280 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 280 V C 2.125 178.130 176.094 -0.147 0.000 1.054 280 V CA 1.900 64.096 62.300 -0.174 0.000 1.015 280 V CB -0.161 31.535 31.823 -0.211 0.000 0.638 280 V HN 0.256 nan 8.190 nan 0.000 0.444 281 E N -0.364 119.760 120.200 -0.127 0.000 2.160 281 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 281 E C 2.230 178.766 176.600 -0.106 0.000 0.991 281 E CA 0.974 57.301 56.400 -0.122 0.000 0.810 281 E CB -0.347 29.287 29.700 -0.110 0.000 0.742 281 E HN 0.591 nan 8.360 nan 0.000 0.466 282 E N -0.251 119.904 120.200 -0.075 0.000 2.072 282 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 282 E C 1.946 178.521 176.600 -0.041 0.000 0.982 282 E CA 0.339 56.704 56.400 -0.059 0.000 0.803 282 E CB -0.422 29.265 29.700 -0.021 0.000 0.755 282 E HN 0.272 nan 8.360 nan 0.000 0.453 283 F N 0.909 120.762 119.950 -0.161 0.000 2.146 283 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 283 F C 2.054 177.743 175.800 -0.184 0.000 1.096 283 F CA 0.806 58.715 58.000 -0.152 0.000 1.275 283 F CB -0.041 38.869 39.000 -0.151 0.000 1.008 283 F HN -0.017 nan 8.300 nan 0.000 0.480 284 L N 0.749 121.946 121.223 -0.043 0.000 2.083 284 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 284 L C 2.382 179.141 176.870 -0.186 0.000 1.083 284 L CA 1.791 56.546 54.840 -0.140 0.000 0.752 284 L CB -1.122 40.835 42.059 -0.170 0.000 0.899 284 L HN 0.137 nan 8.230 nan 0.000 0.433 285 K N -0.286 120.002 120.400 -0.186 0.000 2.057 285 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 285 K C 2.107 178.544 176.600 -0.271 0.000 1.050 285 K CA 1.497 57.658 56.287 -0.210 0.000 0.935 285 K CB -0.052 32.330 32.500 -0.197 0.000 0.715 285 K HN 0.367 nan 8.250 nan 0.000 0.439 286 E N 0.081 120.101 120.200 -0.300 0.000 2.031 286 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 286 E C 1.840 178.214 176.600 -0.377 0.000 0.994 286 E CA 1.223 57.410 56.400 -0.356 0.000 0.800 286 E CB -0.221 29.234 29.700 -0.408 0.000 0.752 286 E HN 0.428 nan 8.360 nan 0.000 0.447 287 A N 1.225 123.802 122.820 -0.404 0.000 1.908 287 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 287 A C 2.414 179.806 177.584 -0.319 0.000 1.181 287 A CA 2.066 53.892 52.037 -0.352 0.000 0.627 287 A CB -0.888 17.946 19.000 -0.278 0.000 0.818 287 A HN 0.450 nan 8.150 nan 0.000 0.445 288 A N -0.837 121.825 122.820 -0.264 0.000 1.902 288 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 288 A C 2.252 179.692 177.584 -0.239 0.000 1.181 288 A CA 1.759 53.663 52.037 -0.222 0.000 0.623 288 A CB -0.885 18.013 19.000 -0.170 0.000 0.818 288 A HN 0.384 nan 8.150 nan 0.000 0.443 289 V N -0.267 119.468 119.914 -0.299 0.000 2.358 289 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 289 V C 2.586 178.530 176.094 -0.250 0.000 1.047 289 V CA 2.142 64.222 62.300 -0.365 0.000 1.035 289 V CB -0.580 30.865 31.823 -0.630 0.000 0.658 289 V HN 0.589 nan 8.190 nan 0.000 0.452 290 M N -0.843 118.582 119.600 -0.290 0.000 2.346 290 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 290 M C 2.026 178.135 176.300 -0.318 0.000 1.064 290 M CA 1.681 56.822 55.300 -0.264 0.000 1.083 290 M CB -0.328 32.088 32.600 -0.307 0.000 1.399 290 M HN 0.228 nan 8.290 nan 0.000 0.435 291 K N -0.229 119.920 120.400 -0.417 0.000 2.366 291 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 291 K C 1.197 177.740 176.600 -0.095 0.000 1.044 291 K CA 0.723 56.684 56.287 -0.545 0.000 0.973 291 K CB 0.103 32.250 32.500 -0.589 0.000 0.767 291 K HN 0.419 nan 8.250 nan 0.000 0.475 292 E N 0.313 120.521 120.200 0.014 0.000 2.479 292 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 292 E C -0.161 176.582 176.600 0.238 0.000 1.049 292 E CA 0.072 56.570 56.400 0.163 0.000 0.870 292 E CB 0.372 30.230 29.700 0.263 0.000 0.944 292 E HN 0.206 nan 8.360 nan 0.000 0.492 293 I N 1.504 122.201 120.570 0.211 0.000 2.336 293 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 293 I C -0.084 176.148 176.117 0.191 0.000 0.991 293 I CA -0.395 61.094 61.300 0.314 0.000 1.227 293 I CB 1.240 39.405 38.000 0.276 0.000 1.366 293 I HN -0.250 nan 8.210 nan 0.000 0.466 294 K N 5.956 126.453 120.400 0.162 0.000 2.656 294 K HA 0.444 4.763 4.320 -0.000 0.000 0.241 294 K C -1.589 174.843 176.600 -0.280 0.000 0.967 294 K CA -0.676 55.608 56.287 -0.004 0.000 0.946 294 K CB 1.004 33.549 32.500 0.075 0.000 1.164 294 K HN 0.697 nan 8.250 nan 0.000 0.459 295 H N 2.887 121.723 119.070 -0.389 0.000 3.038 295 H HA 0.264 4.820 4.556 0.000 0.000 0.362 295 H C -2.044 173.129 175.328 -0.258 0.000 1.167 295 H CA -1.329 54.421 56.048 -0.497 0.000 1.197 295 H CB 1.980 31.244 29.762 -0.830 0.000 1.840 295 H HN 0.290 nan 8.280 nan 0.000 0.540 296 P HA -0.096 nan 4.420 nan 0.000 0.220 296 P C -0.163 177.152 177.300 0.025 0.000 1.148 296 P CA 1.027 64.042 63.100 -0.141 0.000 0.803 296 P CB 0.445 32.020 31.700 -0.209 0.000 0.782 297 N N -0.168 118.680 118.700 0.248 0.000 2.467 297 N HA 0.239 4.979 4.740 -0.000 0.000 0.278 297 N C -0.305 175.208 175.510 0.006 0.000 1.306 297 N CA -0.024 53.079 53.050 0.089 0.000 0.905 297 N CB 0.948 39.470 38.487 0.059 0.000 1.236 297 N HN 0.225 nan 8.380 nan 0.000 0.509 298 L N 0.837 122.065 121.223 0.008 0.000 2.376 298 L HA 0.356 4.696 4.340 -0.000 0.000 0.275 298 L C 0.248 177.106 176.870 -0.020 0.000 0.987 298 L CA -0.792 54.032 54.840 -0.027 0.000 0.828 298 L CB 2.817 44.854 42.059 -0.036 0.000 1.249 298 L HN -0.175 nan 8.230 nan 0.000 0.409 299 V N 3.853 123.746 119.914 -0.034 0.000 2.843 299 V HA -0.127 3.993 4.120 -0.000 0.000 0.305 299 V C 0.393 176.466 176.094 -0.036 0.000 1.120 299 V CA 0.495 62.767 62.300 -0.047 0.000 1.254 299 V CB 1.196 32.970 31.823 -0.081 0.000 0.901 299 V HN 0.853 nan 8.190 nan 0.000 0.503 300 Q N 4.436 124.225 119.800 -0.018 0.000 2.294 300 Q HA 0.302 4.641 4.340 -0.000 0.000 0.257 300 Q C -0.671 175.336 176.000 0.011 0.000 0.955 300 Q CA -0.816 54.993 55.803 0.011 0.000 0.936 300 Q CB 1.287 30.050 28.738 0.041 0.000 1.188 300 Q HN 0.721 nan 8.270 nan 0.000 0.420 301 L N 5.072 126.295 121.223 -0.001 0.000 2.367 301 L HA 0.078 4.418 4.340 -0.000 0.000 0.275 301 L C -0.030 176.935 176.870 0.159 0.000 1.129 301 L CA 0.742 55.564 54.840 -0.031 0.000 0.839 301 L CB 0.572 42.484 42.059 -0.244 0.000 1.133 301 L HN 0.856 nan 8.230 nan 0.000 0.453 302 L N 4.204 125.498 121.223 0.119 0.000 2.467 302 L HA 0.501 4.841 4.340 -0.000 0.000 0.213 302 L C 0.984 177.977 176.870 0.205 0.000 1.053 302 L CA 0.455 55.398 54.840 0.171 0.000 0.847 302 L CB -0.035 42.028 42.059 0.007 0.000 1.075 302 L HN 0.812 nan 8.230 nan 0.000 0.479 303 G N -0.304 108.551 108.800 0.092 0.000 2.489 303 G HA2 0.497 4.457 3.960 -0.000 0.000 0.305 303 G HA3 0.497 4.457 3.960 -0.000 0.000 0.305 303 G C -1.832 173.105 174.900 0.061 0.000 1.311 303 G CA 0.149 45.340 45.100 0.151 0.000 0.813 303 G HN -0.080 nan 8.290 nan 0.000 0.480 304 V N -4.141 115.841 119.914 0.114 0.000 3.077 304 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 304 V C -0.899 175.294 176.094 0.166 0.000 1.276 304 V CA -1.039 61.336 62.300 0.125 0.000 0.993 304 V CB 1.315 33.191 31.823 0.088 0.000 1.076 304 V HN 1.203 nan 8.190 nan 0.000 0.434 305 C N 3.265 122.691 119.300 0.210 0.000 2.357 305 C HA 0.651 5.111 4.460 -0.000 0.000 0.300 305 C C 1.387 176.512 174.990 0.225 0.000 1.074 305 C CA 0.406 59.507 59.018 0.137 0.000 1.566 305 C CB -0.547 27.206 27.740 0.020 0.000 1.791 305 C HN 1.118 nan 8.230 nan 0.000 0.415 306 T N -1.931 112.797 114.554 0.290 0.000 3.132 306 T HA 0.150 4.500 4.350 -0.000 0.000 0.274 306 T C 1.253 176.236 174.700 0.472 0.000 1.011 306 T CA -0.095 62.328 62.100 0.539 0.000 0.899 306 T CB -0.116 68.923 68.868 0.285 0.000 1.089 306 T HN 0.438 nan 8.240 nan 0.000 0.543 307 R N 1.588 122.221 120.500 0.222 0.000 2.210 307 R HA 0.209 4.549 4.340 -0.000 0.000 0.203 307 R C 0.298 176.646 176.300 0.080 0.000 1.010 307 R CA 0.876 57.066 56.100 0.150 0.000 1.008 307 R CB 0.383 30.725 30.300 0.070 0.000 0.923 307 R HN 0.669 nan 8.270 nan 0.000 0.469 308 E N -2.050 118.043 120.200 -0.177 0.000 2.401 308 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 308 E C -3.166 172.742 176.600 -1.153 0.000 1.039 308 E CA -2.382 53.728 56.400 -0.483 0.000 0.814 308 E CB 1.143 30.691 29.700 -0.255 0.000 1.275 308 E HN -0.164 nan 8.360 nan 0.000 0.448 309 P HA 0.454 nan 4.420 nan 0.000 0.274 309 P C -2.271 174.655 177.300 -0.624 0.000 1.231 309 P CA -1.073 61.399 63.100 -1.048 0.000 0.790 309 P CB -0.358 31.025 31.700 -0.528 0.000 0.951 310 P HA 0.254 nan 4.420 nan 0.000 0.275 310 P C -0.695 176.146 177.300 -0.765 0.000 1.228 310 P CA 0.034 62.794 63.100 -0.567 0.000 0.786 310 P CB 0.247 31.705 31.700 -0.402 0.000 0.927 311 F N 1.387 121.078 119.950 -0.432 0.000 2.384 311 F HA 0.353 4.880 4.527 -0.000 0.000 0.338 311 F C 0.622 176.341 175.800 -0.136 0.000 1.103 311 F CA 0.252 58.066 58.000 -0.311 0.000 1.157 311 F CB 0.600 39.428 39.000 -0.285 0.000 1.167 311 F HN 0.243 nan 8.300 nan 0.000 0.529 312 Y N 2.257 122.750 120.300 0.322 0.000 2.536 312 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 312 Y C -0.426 175.666 175.900 0.319 0.000 1.000 312 Y CA -1.330 56.952 58.100 0.304 0.000 1.051 312 Y CB 2.305 40.828 38.460 0.104 0.000 1.259 312 Y HN 0.229 nan 8.280 nan 0.000 0.468 313 I N 3.883 124.671 120.570 0.363 0.000 2.447 313 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 313 I C -1.373 174.743 176.117 -0.001 0.000 1.023 313 I CA -0.681 60.652 61.300 0.054 0.000 1.083 313 I CB 1.682 39.570 38.000 -0.187 0.000 1.245 313 I HN 0.320 nan 8.210 nan 0.000 0.434 314 I N 5.476 126.012 120.570 -0.057 0.000 2.406 314 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 314 I C 0.443 176.497 176.117 -0.104 0.000 0.999 314 I CA -0.178 61.053 61.300 -0.115 0.000 1.124 314 I CB 1.919 39.783 38.000 -0.226 0.000 1.289 314 I HN 0.618 nan 8.210 nan 0.000 0.441 315 T N 1.274 115.781 114.554 -0.079 0.000 2.888 315 T HA 0.663 5.013 4.350 -0.000 0.000 0.288 315 T C -0.360 174.346 174.700 0.009 0.000 1.063 315 T CA -1.006 61.066 62.100 -0.047 0.000 1.010 315 T CB 1.442 70.263 68.868 -0.079 0.000 1.214 315 T HN 0.617 nan 8.240 nan 0.000 0.533 316 E N 0.406 120.626 120.200 0.034 0.000 2.408 316 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 316 E C -1.101 175.556 176.600 0.095 0.000 1.110 316 E CA -0.861 55.594 56.400 0.091 0.000 0.929 316 E CB 0.403 30.145 29.700 0.071 0.000 0.971 316 E HN 0.535 nan 8.360 nan 0.000 0.438 317 F N 2.572 122.523 119.950 0.002 0.000 2.404 317 F HA 0.277 4.804 4.527 -0.000 0.000 0.345 317 F C -0.430 175.367 175.800 -0.004 0.000 1.110 317 F CA -0.977 57.016 58.000 -0.012 0.000 1.130 317 F CB 1.062 40.065 39.000 0.004 0.000 1.129 317 F HN 0.333 nan 8.300 nan 0.000 0.500 318 M N 6.700 125.910 119.600 -0.650 0.000 2.080 318 M HA 0.115 4.595 4.480 -0.000 0.000 0.350 318 M C 1.363 177.275 176.300 -0.646 0.000 1.143 318 M CA -0.183 54.854 55.300 -0.439 0.000 1.064 318 M CB 0.804 33.239 32.600 -0.276 0.000 1.429 318 M HN 0.850 nan 8.290 nan 0.000 0.418 319 T N 0.143 114.477 114.554 -0.367 0.000 2.714 319 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 319 T C 1.191 175.677 174.700 -0.356 0.000 1.036 319 T CA 1.829 63.767 62.100 -0.269 0.000 1.148 319 T CB -0.478 68.359 68.868 -0.050 0.000 0.856 319 T HN 0.598 nan 8.240 nan 0.000 0.462 320 Y N 2.243 122.460 120.300 -0.138 0.000 2.466 320 Y HA 0.449 4.999 4.550 -0.000 0.000 0.272 320 Y C 1.928 177.817 175.900 -0.019 0.000 1.169 320 Y CA -0.109 57.967 58.100 -0.041 0.000 1.285 320 Y CB -0.191 38.239 38.460 -0.050 0.000 1.078 320 Y HN 0.683 nan 8.280 nan 0.000 0.523 321 G N 1.237 110.012 108.800 -0.041 0.000 2.584 321 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.229 321 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.229 321 G C -0.396 174.561 174.900 0.095 0.000 1.320 321 G CA -0.417 44.704 45.100 0.035 0.000 0.891 321 G HN 0.610 nan 8.290 nan 0.000 0.573 322 N N -0.160 118.644 118.700 0.173 0.000 2.530 322 N HA 0.414 5.154 4.740 -0.000 0.000 0.273 322 N C 1.364 176.969 175.510 0.159 0.000 1.173 322 N CA 0.099 53.259 53.050 0.183 0.000 0.967 322 N CB 1.293 39.866 38.487 0.142 0.000 1.109 322 N HN 1.013 nan 8.380 nan 0.000 0.453 323 L N 2.196 123.498 121.223 0.132 0.000 2.079 323 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 323 L C 1.722 178.713 176.870 0.202 0.000 1.081 323 L CA 1.394 56.324 54.840 0.151 0.000 0.752 323 L CB -0.789 41.328 42.059 0.096 0.000 0.896 323 L HN 0.846 nan 8.230 nan 0.000 0.433 324 L N -0.655 120.662 121.223 0.157 0.000 2.017 324 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 324 L C 2.022 178.985 176.870 0.155 0.000 1.073 324 L CA 1.949 56.880 54.840 0.153 0.000 0.745 324 L CB -0.870 41.264 42.059 0.125 0.000 0.894 324 L HN 0.295 nan 8.230 nan 0.000 0.432 325 D N -1.761 118.726 120.400 0.144 0.000 2.183 325 D HA -0.213 4.427 4.640 -0.000 0.000 0.203 325 D C 1.968 178.382 176.300 0.190 0.000 0.969 325 D CA 1.181 55.264 54.000 0.138 0.000 0.842 325 D CB -0.220 40.649 40.800 0.115 0.000 0.957 325 D HN 0.442 nan 8.370 nan 0.000 0.484 326 Y N 1.626 121.991 120.300 0.109 0.000 2.128 326 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 326 Y C 2.206 178.182 175.900 0.127 0.000 1.154 326 Y CA 1.406 59.582 58.100 0.127 0.000 1.149 326 Y CB -0.392 38.146 38.460 0.130 0.000 0.976 326 Y HN -0.094 nan 8.280 nan 0.000 0.505 327 L N -0.386 120.976 121.223 0.233 0.000 2.046 327 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 327 L C 2.458 179.418 176.870 0.149 0.000 1.077 327 L CA 1.558 56.515 54.840 0.196 0.000 0.747 327 L CB -0.476 41.707 42.059 0.206 0.000 0.896 327 L HN 0.104 nan 8.230 nan 0.000 0.432 328 R N -0.091 120.479 120.500 0.117 0.000 2.235 328 R HA -0.097 4.243 4.340 -0.000 0.000 0.213 328 R C 1.242 177.554 176.300 0.019 0.000 1.059 328 R CA 0.854 57.000 56.100 0.077 0.000 0.997 328 R CB 0.003 30.354 30.300 0.084 0.000 0.884 328 R HN 0.465 nan 8.270 nan 0.000 0.462 329 E N -0.485 119.711 120.200 -0.008 0.000 2.601 329 E HA 0.036 4.386 4.350 -0.000 0.000 0.219 329 E C 0.260 176.797 176.600 -0.104 0.000 0.964 329 E CA -0.314 56.065 56.400 -0.036 0.000 1.050 329 E CB 0.614 30.317 29.700 0.005 0.000 1.068 329 E HN 0.304 nan 8.360 nan 0.000 0.496 330 C N 0.076 119.267 119.300 -0.181 0.000 2.649 330 C HA 0.295 4.755 4.460 -0.000 0.000 0.377 330 C C 0.680 175.554 174.990 -0.193 0.000 1.321 330 C CA -0.898 57.959 59.018 -0.270 0.000 2.368 330 C CB -0.155 27.340 27.740 -0.409 0.000 2.597 330 C HN 0.283 nan 8.230 nan 0.000 0.678 331 N N 0.819 119.423 118.700 -0.159 0.000 2.415 331 N HA 0.226 4.966 4.740 -0.000 0.000 0.246 331 N C 1.264 176.692 175.510 -0.137 0.000 1.078 331 N CA -0.553 52.424 53.050 -0.121 0.000 0.942 331 N CB 0.428 38.877 38.487 -0.063 0.000 1.140 331 N HN 0.621 nan 8.380 nan 0.000 0.501 332 R N 1.923 122.296 120.500 -0.211 0.000 2.241 332 R HA -0.184 4.156 4.340 -0.000 0.000 0.224 332 R C 1.756 177.997 176.300 -0.098 0.000 1.101 332 R CA 0.885 56.839 56.100 -0.243 0.000 0.995 332 R CB -0.060 29.923 30.300 -0.528 0.000 0.870 332 R HN 0.726 nan 8.270 nan 0.000 0.463 333 Q N 1.310 121.062 119.800 -0.080 0.000 2.137 333 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 333 Q C 1.360 177.345 176.000 -0.025 0.000 0.960 333 Q CA 1.175 56.952 55.803 -0.043 0.000 0.847 333 Q CB 0.304 29.017 28.738 -0.040 0.000 0.915 333 Q HN 0.421 nan 8.270 nan 0.000 0.448 334 E N -0.213 119.972 120.200 -0.024 0.000 2.060 334 E HA -0.023 4.327 4.350 -0.000 0.000 0.189 334 E C 0.274 176.831 176.600 -0.072 0.000 0.974 334 E CA 0.716 57.114 56.400 -0.004 0.000 0.808 334 E CB 0.488 30.216 29.700 0.047 0.000 0.768 334 E HN 0.089 nan 8.360 nan 0.000 0.453 335 V N 4.407 124.276 119.914 -0.074 0.000 2.162 335 V HA 0.043 4.163 4.120 -0.000 0.000 0.255 335 V C -0.168 175.973 176.094 0.080 0.000 1.304 335 V CA -0.579 61.670 62.300 -0.085 0.000 1.198 335 V CB -1.011 30.808 31.823 -0.007 0.000 1.333 335 V HN 0.256 nan 8.190 nan 0.000 0.493 336 N N 2.890 121.600 118.700 0.017 0.000 2.491 336 N HA 0.503 5.243 4.740 -0.000 0.000 0.279 336 N C 1.308 176.846 175.510 0.045 0.000 1.236 336 N CA -0.144 52.949 53.050 0.071 0.000 0.982 336 N CB 0.939 39.437 38.487 0.019 0.000 1.194 336 N HN 0.172 nan 8.380 nan 0.000 0.582 337 A N -0.392 122.455 122.820 0.045 0.000 1.986 337 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 337 A C 1.933 179.520 177.584 0.004 0.000 1.171 337 A CA 1.803 53.845 52.037 0.009 0.000 0.640 337 A CB -1.114 17.899 19.000 0.022 0.000 0.811 337 A HN 0.447 nan 8.150 nan 0.000 0.451 338 V N -0.757 119.154 119.914 -0.006 0.000 2.379 338 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 338 V C 2.529 178.638 176.094 0.024 0.000 1.044 338 V CA 1.721 64.013 62.300 -0.012 0.000 1.036 338 V CB -0.534 31.251 31.823 -0.064 0.000 0.664 338 V HN 0.373 nan 8.190 nan 0.000 0.453 339 V N 0.091 120.007 119.914 0.005 0.000 2.407 339 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 339 V C 2.307 178.418 176.094 0.028 0.000 1.055 339 V CA 1.799 64.112 62.300 0.023 0.000 1.049 339 V CB -0.558 31.182 31.823 -0.139 0.000 0.662 339 V HN 0.448 nan 8.190 nan 0.000 0.455 340 L N -0.784 120.424 121.223 -0.025 0.000 2.083 340 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 340 L C 2.461 179.315 176.870 -0.027 0.000 1.083 340 L CA 1.391 56.189 54.840 -0.070 0.000 0.752 340 L CB -0.605 41.350 42.059 -0.174 0.000 0.899 340 L HN 0.350 nan 8.230 nan 0.000 0.433 341 L N -1.158 120.084 121.223 0.033 0.000 2.093 341 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 341 L C 2.533 179.430 176.870 0.046 0.000 1.085 341 L CA 1.604 56.488 54.840 0.073 0.000 0.755 341 L CB -0.575 41.590 42.059 0.177 0.000 0.904 341 L HN 0.154 nan 8.230 nan 0.000 0.435 342 Y N -0.356 119.910 120.300 -0.056 0.000 2.263 342 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 342 Y C 2.324 178.181 175.900 -0.071 0.000 1.130 342 Y CA 1.733 59.801 58.100 -0.053 0.000 1.179 342 Y CB -0.370 38.081 38.460 -0.014 0.000 0.998 342 Y HN 0.190 nan 8.280 nan 0.000 0.532 343 M N -0.412 119.121 119.600 -0.110 0.000 2.080 343 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 343 M C 2.436 178.635 176.300 -0.169 0.000 1.068 343 M CA 1.967 57.154 55.300 -0.189 0.000 1.109 343 M CB -0.511 32.036 32.600 -0.088 0.000 1.342 343 M HN 0.374 nan 8.290 nan 0.000 0.405 344 A N -0.296 122.423 122.820 -0.169 0.000 1.902 344 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 344 A C 2.129 179.493 177.584 -0.367 0.000 1.181 344 A CA 2.271 54.186 52.037 -0.202 0.000 0.623 344 A CB -1.177 17.682 19.000 -0.234 0.000 0.818 344 A HN 0.497 nan 8.150 nan 0.000 0.443 345 T N -0.054 114.166 114.554 -0.557 0.000 2.788 345 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 345 T C 2.030 176.700 174.700 -0.049 0.000 1.044 345 T CA 1.689 63.552 62.100 -0.396 0.000 1.139 345 T CB -0.238 68.534 68.868 -0.160 0.000 0.867 345 T HN 0.628 nan 8.240 nan 0.000 0.454 346 Q N 0.226 119.946 119.800 -0.132 0.000 2.079 346 Q HA 0.027 4.367 4.340 -0.000 0.000 0.200 346 Q C 2.336 178.298 176.000 -0.063 0.000 0.974 346 Q CA 1.160 56.897 55.803 -0.110 0.000 0.840 346 Q CB -0.339 28.252 28.738 -0.245 0.000 0.898 346 Q HN 0.517 nan 8.270 nan 0.000 0.430 347 I N 0.622 121.173 120.570 -0.032 0.000 2.226 347 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 347 I C 2.596 178.701 176.117 -0.019 0.000 1.100 347 I CA 1.306 62.623 61.300 0.029 0.000 1.374 347 I CB -0.461 37.641 38.000 0.169 0.000 1.057 347 I HN 0.225 nan 8.210 nan 0.000 0.413 348 S N -0.442 115.292 115.700 0.057 0.000 2.419 348 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 348 S C 2.128 176.606 174.600 -0.203 0.000 1.019 348 S CA 1.647 59.798 58.200 -0.082 0.000 0.982 348 S CB -0.535 62.797 63.200 0.221 0.000 0.789 348 S HN 0.461 nan 8.310 nan 0.000 0.490 349 S N 1.574 117.126 115.700 -0.246 0.000 2.377 349 S HA 0.165 4.635 4.470 -0.000 0.000 0.223 349 S C 2.152 176.501 174.600 -0.418 0.000 1.030 349 S CA 0.984 58.910 58.200 -0.458 0.000 0.970 349 S CB -0.904 62.156 63.200 -0.234 0.000 0.830 349 S HN 0.796 nan 8.310 nan 0.000 0.473 350 A N 2.328 124.861 122.820 -0.478 0.000 1.883 350 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 350 A C 2.286 179.586 177.584 -0.473 0.000 1.186 350 A CA 1.870 53.480 52.037 -0.711 0.000 0.624 350 A CB -0.679 18.097 19.000 -0.373 0.000 0.822 350 A HN 0.555 nan 8.150 nan 0.000 0.444 351 M N -0.386 118.901 119.600 -0.521 0.000 2.117 351 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 351 M C 2.045 177.972 176.300 -0.623 0.000 1.065 351 M CA 1.791 56.591 55.300 -0.833 0.000 1.114 351 M CB -1.470 30.064 32.600 -1.777 0.000 1.361 351 M HN 0.745 nan 8.290 nan 0.000 0.408 352 E N -0.466 119.511 120.200 -0.371 0.000 2.110 352 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 352 E C 2.127 178.687 176.600 -0.068 0.000 0.988 352 E CA 1.184 57.525 56.400 -0.099 0.000 0.804 352 E CB -0.324 29.343 29.700 -0.056 0.000 0.745 352 E HN 0.506 nan 8.360 nan 0.000 0.458 353 Y N 1.450 121.602 120.300 -0.247 0.000 2.145 353 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 353 Y C 2.110 177.903 175.900 -0.178 0.000 1.145 353 Y CA 1.790 59.785 58.100 -0.176 0.000 1.148 353 Y CB -0.314 38.005 38.460 -0.236 0.000 0.981 353 Y HN 0.018 nan 8.280 nan 0.000 0.507 354 L N 0.198 121.352 121.223 -0.114 0.000 2.042 354 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 354 L C 2.570 179.345 176.870 -0.158 0.000 1.076 354 L CA 2.003 56.773 54.840 -0.116 0.000 0.749 354 L CB -0.665 41.408 42.059 0.022 0.000 0.893 354 L HN 0.356 nan 8.230 nan 0.000 0.432 355 E N 0.573 120.719 120.200 -0.090 0.000 2.085 355 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 355 E C 2.158 178.695 176.600 -0.105 0.000 0.994 355 E CA 1.315 57.718 56.400 0.005 0.000 0.801 355 E CB 0.130 29.916 29.700 0.143 0.000 0.743 355 E HN 0.379 nan 8.360 nan 0.000 0.453 356 K N 0.187 120.470 120.400 -0.196 0.000 2.097 356 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 356 K C 2.109 178.503 176.600 -0.343 0.000 1.049 356 K CA 1.210 57.359 56.287 -0.230 0.000 0.933 356 K CB -0.042 32.302 32.500 -0.259 0.000 0.717 356 K HN -0.094 nan 8.250 nan 0.000 0.442 357 K N 0.710 120.773 120.400 -0.562 0.000 2.504 357 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 357 K C 0.089 176.309 176.600 -0.633 0.000 1.036 357 K CA 0.194 55.987 56.287 -0.823 0.000 0.984 357 K CB 0.056 31.637 32.500 -1.531 0.000 0.788 357 K HN 0.129 nan 8.250 nan 0.000 0.488 358 N N 0.185 118.716 118.700 -0.282 0.000 2.754 358 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 358 N C -1.414 174.221 175.510 0.209 0.000 1.093 358 N CA 0.694 53.725 53.050 -0.032 0.000 0.699 358 N CB -0.913 37.569 38.487 -0.009 0.000 1.016 358 N HN 0.013 nan 8.380 nan 0.000 0.552 359 F N 0.776 120.710 119.950 -0.027 0.000 2.443 359 F HA 0.560 5.087 4.527 -0.000 0.000 0.335 359 F C 0.954 176.774 175.800 0.034 0.000 1.104 359 F CA -1.036 56.954 58.000 -0.017 0.000 1.013 359 F CB 0.963 39.936 39.000 -0.045 0.000 1.136 359 F HN -0.123 nan 8.300 nan 0.000 0.470 360 I N 3.825 124.525 120.570 0.217 0.000 2.406 360 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 360 I C 1.122 177.334 176.117 0.157 0.000 0.999 360 I CA -0.565 60.857 61.300 0.204 0.000 1.124 360 I CB 1.900 40.007 38.000 0.178 0.000 1.289 360 I HN 0.611 nan 8.210 nan 0.000 0.441 361 H N 6.753 125.904 119.070 0.134 0.000 2.317 361 H HA 0.074 4.630 4.556 -0.000 0.000 0.304 361 H C 1.046 176.443 175.328 0.116 0.000 1.067 361 H CA 1.774 57.883 56.048 0.103 0.000 1.352 361 H CB 0.505 30.343 29.762 0.128 0.000 1.398 361 H HN 0.618 nan 8.280 nan 0.000 0.510 362 R N -0.830 119.900 120.500 0.383 0.000 3.749 362 R HA -0.172 4.168 4.340 -0.000 0.000 0.476 362 R C -0.340 176.245 176.300 0.474 0.000 0.814 362 R CA 1.330 57.633 56.100 0.338 0.000 1.494 362 R CB -1.577 28.771 30.300 0.080 0.000 2.164 362 R HN 0.351 nan 8.270 nan 0.000 0.473 363 D N 0.509 121.259 120.400 0.582 0.000 2.908 363 D HA 0.162 4.802 4.640 -0.000 0.000 0.361 363 D C -0.923 175.479 176.300 0.170 0.000 1.416 363 D CA -0.385 53.851 54.000 0.393 0.000 0.796 363 D CB 0.301 41.294 40.800 0.322 0.000 1.185 363 D HN 0.013 nan 8.370 nan 0.000 0.451 364 L N 1.558 122.808 121.223 0.046 0.000 2.410 364 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 364 L C -0.364 176.528 176.870 0.036 0.000 1.144 364 L CA 0.306 55.050 54.840 -0.161 0.000 0.863 364 L CB 0.269 42.329 42.059 0.003 0.000 1.140 364 L HN 0.198 nan 8.230 nan 0.000 0.463 365 A N 3.857 126.667 122.820 -0.016 0.000 2.544 365 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 365 A C 0.413 178.041 177.584 0.074 0.000 1.055 365 A CA -0.148 51.899 52.037 0.017 0.000 0.651 365 A CB 0.047 18.680 19.000 -0.612 0.000 1.296 365 A HN 1.035 nan 8.150 nan 0.000 0.431 366 A N 0.301 123.231 122.820 0.183 0.000 1.972 366 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 366 A C 1.887 179.527 177.584 0.095 0.000 1.169 366 A CA 1.949 54.072 52.037 0.144 0.000 0.635 366 A CB -0.631 18.486 19.000 0.194 0.000 0.810 366 A HN 1.074 nan 8.150 nan 0.000 0.446 367 R N -0.908 119.609 120.500 0.029 0.000 2.237 367 R HA -0.003 4.337 4.340 -0.000 0.000 0.219 367 R C 0.650 176.991 176.300 0.068 0.000 1.080 367 R CA 1.441 57.530 56.100 -0.019 0.000 0.995 367 R CB -0.421 29.797 30.300 -0.137 0.000 0.875 367 R HN 0.294 nan 8.270 nan 0.000 0.462 368 N N 0.050 118.817 118.700 0.112 0.000 2.280 368 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 368 N C -0.626 175.001 175.510 0.195 0.000 1.109 368 N CA -0.021 53.181 53.050 0.254 0.000 0.855 368 N CB 0.363 38.963 38.487 0.189 0.000 0.974 368 N HN 0.159 nan 8.380 nan 0.000 0.482 369 C N 0.977 120.361 119.300 0.139 0.000 2.370 369 C HA 0.579 5.039 4.460 -0.000 0.000 0.354 369 C C 0.454 175.495 174.990 0.085 0.000 1.218 369 C CA -0.820 58.246 59.018 0.080 0.000 2.154 369 C CB 0.522 28.294 27.740 0.052 0.000 2.391 369 C HN 0.174 nan 8.230 nan 0.000 0.540 370 L N 2.001 123.233 121.223 0.014 0.000 2.323 370 L HA 0.807 5.147 4.340 -0.000 0.000 0.265 370 L C -0.814 176.004 176.870 -0.088 0.000 1.012 370 L CA -0.700 54.127 54.840 -0.022 0.000 0.820 370 L CB 1.561 43.573 42.059 -0.078 0.000 1.334 370 L HN 0.302 nan 8.230 nan 0.000 0.427 371 V N 0.588 120.425 119.914 -0.129 0.000 2.487 371 V HA 0.672 4.792 4.120 -0.000 0.000 0.298 371 V C 0.422 176.442 176.094 -0.122 0.000 1.028 371 V CA -0.369 61.794 62.300 -0.228 0.000 0.860 371 V CB 1.372 32.850 31.823 -0.576 0.000 0.991 371 V HN 0.930 nan 8.190 nan 0.000 0.427 372 G N 2.549 111.287 108.800 -0.102 0.000 2.736 372 G HA2 0.536 4.496 3.960 -0.000 0.000 0.229 372 G HA3 0.536 4.496 3.960 -0.000 0.000 0.229 372 G C -0.509 174.409 174.900 0.031 0.000 1.380 372 G CA -0.459 44.644 45.100 0.004 0.000 1.040 372 G HN 0.597 nan 8.290 nan 0.000 0.568 373 E N 0.201 120.439 120.200 0.064 0.000 2.392 373 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 373 E C 0.032 176.539 176.600 -0.155 0.000 1.024 373 E CA 0.221 56.631 56.400 0.017 0.000 0.903 373 E CB 0.205 29.948 29.700 0.072 0.000 0.963 373 E HN 0.371 nan 8.360 nan 0.000 0.432 374 N N 3.179 121.681 118.700 -0.329 0.000 2.740 374 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 374 N C -0.849 174.398 175.510 -0.438 0.000 1.062 374 N CA 1.366 54.150 53.050 -0.443 0.000 0.704 374 N CB -2.053 36.348 38.487 -0.144 0.000 0.968 374 N HN 0.818 nan 8.380 nan 0.000 0.547 375 H N -4.651 114.355 119.070 -0.107 0.000 3.047 375 H HA -0.235 4.321 4.556 0.000 0.000 0.263 375 H C 0.514 175.753 175.328 -0.148 0.000 1.168 375 H CA 0.801 56.784 56.048 -0.109 0.000 1.152 375 H CB -1.246 28.537 29.762 0.035 0.000 1.278 375 H HN 0.364 nan 8.280 nan 0.000 0.339 376 L N 1.935 123.102 121.223 -0.093 0.000 2.513 376 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 376 L C 0.442 177.226 176.870 -0.143 0.000 1.187 376 L CA -0.185 54.589 54.840 -0.109 0.000 0.895 376 L CB 0.481 42.495 42.059 -0.075 0.000 1.147 376 L HN 0.213 nan 8.230 nan 0.000 0.483 377 V N 2.779 122.599 119.914 -0.157 0.000 2.667 377 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 377 V C -0.381 175.656 176.094 -0.095 0.000 1.048 377 V CA -0.938 61.284 62.300 -0.129 0.000 0.928 377 V CB 1.701 33.453 31.823 -0.118 0.000 1.004 377 V HN 0.800 nan 8.190 nan 0.000 0.444 378 K N 2.481 122.839 120.400 -0.071 0.000 2.464 378 K HA 0.690 5.010 4.320 -0.000 0.000 0.253 378 K C -1.434 175.146 176.600 -0.033 0.000 0.933 378 K CA -0.845 55.411 56.287 -0.051 0.000 0.801 378 K CB 2.847 35.316 32.500 -0.051 0.000 1.271 378 K HN 0.603 nan 8.250 nan 0.000 0.430 379 V N 1.885 121.784 119.914 -0.025 0.000 2.649 379 V HA 0.556 4.676 4.120 -0.000 0.000 0.292 379 V C 0.209 176.326 176.094 0.038 0.000 1.055 379 V CA 0.059 62.364 62.300 0.008 0.000 1.023 379 V CB 1.021 32.842 31.823 -0.003 0.000 0.992 379 V HN 1.020 nan 8.190 nan 0.000 0.480 380 A N 3.386 126.257 122.820 0.085 0.000 2.765 380 A HA 0.841 5.161 4.320 -0.000 0.000 0.305 380 A C -1.490 176.193 177.584 0.165 0.000 1.229 380 A CA -0.366 51.697 52.037 0.044 0.000 0.653 380 A CB 1.728 20.669 19.000 -0.098 0.000 1.375 380 A HN 0.642 nan 8.150 nan 0.000 0.540 381 D N -1.644 118.770 120.400 0.024 0.000 2.804 381 D HA 0.435 5.075 4.640 -0.000 0.000 0.209 381 D C -1.002 175.308 176.300 0.016 0.000 1.314 381 D CA -0.342 53.724 54.000 0.110 0.000 0.894 381 D CB 0.862 41.664 40.800 0.002 0.000 1.615 381 D HN 0.172 nan 8.370 nan 0.000 0.571 382 F N 1.255 121.211 119.950 0.010 0.000 2.615 382 F HA 0.257 4.784 4.527 0.000 0.000 0.297 382 F C 1.855 177.650 175.800 -0.007 0.000 1.124 382 F CA 0.612 58.605 58.000 -0.011 0.000 1.451 382 F CB 0.427 39.413 39.000 -0.023 0.000 1.103 382 F HN 0.328 nan 8.300 nan 0.000 0.569 383 G N -0.140 108.768 108.800 0.180 0.000 2.522 383 G HA2 0.403 4.363 3.960 -0.000 0.000 0.304 383 G HA3 0.403 4.363 3.960 -0.000 0.000 0.304 383 G C -1.193 173.755 174.900 0.080 0.000 1.210 383 G CA -0.659 44.511 45.100 0.117 0.000 0.960 383 G HN -0.000 nan 8.290 nan 0.000 0.497 384 L N 1.023 122.306 121.223 0.101 0.000 2.462 384 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 384 L C 0.935 177.850 176.870 0.075 0.000 1.166 384 L CA -0.118 54.777 54.840 0.092 0.000 0.880 384 L CB 0.697 42.828 42.059 0.120 0.000 1.142 384 L HN 0.401 nan 8.230 nan 0.000 0.473 385 S N 4.291 119.975 115.700 -0.027 0.000 2.549 385 S HA 0.258 4.728 4.470 -0.000 0.000 0.283 385 S C 0.816 175.399 174.600 -0.027 0.000 1.320 385 S CA -0.302 57.861 58.200 -0.063 0.000 1.058 385 S CB 0.327 63.415 63.200 -0.188 0.000 0.882 385 S HN 0.749 nan 8.310 nan 0.000 0.498 386 R N 2.482 122.975 120.500 -0.012 0.000 2.586 386 R HA 0.274 4.614 4.340 -0.000 0.000 0.306 386 R C -0.108 176.157 176.300 -0.060 0.000 1.079 386 R CA -0.308 55.785 56.100 -0.012 0.000 1.083 386 R CB -0.482 29.874 30.300 0.093 0.000 1.306 386 R HN 0.633 nan 8.270 nan 0.000 0.567 387 L N -1.888 119.260 121.223 -0.126 0.000 2.483 387 L HA 0.297 4.637 4.340 -0.000 0.000 0.277 387 L C 0.082 176.873 176.870 -0.131 0.000 1.248 387 L CA 0.415 55.167 54.840 -0.148 0.000 0.825 387 L CB 0.221 42.129 42.059 -0.252 0.000 1.096 387 L HN -0.032 nan 8.230 nan 0.000 0.512 388 M N 0.893 120.439 119.600 -0.090 0.000 2.446 388 M HA 0.540 5.020 4.480 -0.000 0.000 0.294 388 M C -0.297 175.987 176.300 -0.026 0.000 1.158 388 M CA -0.475 54.788 55.300 -0.062 0.000 0.899 388 M CB 2.508 35.104 32.600 -0.006 0.000 1.687 388 M HN 1.010 nan 8.290 nan 0.000 0.455 389 T N -1.833 112.706 114.554 -0.026 0.000 2.841 389 T HA 0.570 4.920 4.350 -0.000 0.000 0.276 389 T C 1.031 175.795 174.700 0.107 0.000 1.003 389 T CA -0.275 61.881 62.100 0.094 0.000 0.995 389 T CB 1.367 70.267 68.868 0.053 0.000 1.260 389 T HN 0.785 nan 8.240 nan 0.000 0.581 390 G N -0.650 108.234 108.800 0.140 0.000 2.776 390 G HA2 0.066 4.026 3.960 -0.000 0.000 0.209 390 G HA3 0.066 4.026 3.960 -0.000 0.000 0.209 390 G C 0.564 175.512 174.900 0.079 0.000 1.145 390 G CA 0.188 45.346 45.100 0.096 0.000 0.791 390 G HN 0.747 nan 8.290 nan 0.000 0.530 391 D N -0.625 119.813 120.400 0.063 0.000 2.474 391 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 391 D C 1.082 177.382 176.300 -0.001 0.000 1.120 391 D CA 0.481 54.506 54.000 0.041 0.000 0.836 391 D CB 0.976 41.787 40.800 0.018 0.000 1.019 391 D HN 0.383 nan 8.370 nan 0.000 0.507 392 T N -1.564 112.971 114.554 -0.031 0.000 2.907 392 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 392 T C -0.153 174.492 174.700 -0.092 0.000 1.043 392 T CA -0.803 61.187 62.100 -0.182 0.000 1.003 392 T CB 1.659 70.399 68.868 -0.214 0.000 1.084 392 T HN 0.074 nan 8.240 nan 0.000 0.483 393 Y N -1.172 119.108 120.300 -0.034 0.000 2.729 393 Y HA 0.364 4.914 4.550 0.000 0.000 0.266 393 Y C 0.635 176.508 175.900 -0.045 0.000 1.064 393 Y CA -0.429 57.652 58.100 -0.032 0.000 1.251 393 Y CB -0.885 37.566 38.460 -0.014 0.000 1.379 393 Y HN 0.855 nan 8.280 nan 0.000 0.569 394 T N 0.314 114.690 114.554 -0.297 0.000 2.788 394 T HA 0.821 5.171 4.350 -0.000 0.000 0.287 394 T C 0.087 174.729 174.700 -0.096 0.000 1.007 394 T CA 0.198 62.216 62.100 -0.138 0.000 1.005 394 T CB 1.728 70.472 68.868 -0.207 0.000 1.012 394 T HN 0.850 nan 8.240 nan 0.000 0.530 395 A N 0.876 123.652 122.820 -0.073 0.000 2.612 395 A HA 0.585 4.905 4.320 -0.000 0.000 0.293 395 A C -0.154 177.366 177.584 -0.107 0.000 1.075 395 A CA -1.074 50.895 52.037 -0.113 0.000 0.680 395 A CB 0.687 19.611 19.000 -0.127 0.000 1.279 395 A HN 1.227 nan 8.150 nan 0.000 0.411 396 H N 0.798 119.838 119.070 -0.050 0.000 2.757 396 H HA 0.579 5.135 4.556 -0.000 0.000 0.370 396 H C 0.426 175.740 175.328 -0.023 0.000 1.172 396 H CA 0.162 56.157 56.048 -0.088 0.000 1.426 396 H CB 0.707 30.375 29.762 -0.157 0.000 1.438 396 H HN 0.935 nan 8.280 nan 0.000 0.612 397 A N 0.955 123.883 122.820 0.179 0.000 2.498 397 A HA 0.342 4.662 4.320 -0.000 0.000 0.239 397 A C 1.585 179.333 177.584 0.274 0.000 1.068 397 A CA 0.441 52.574 52.037 0.160 0.000 0.766 397 A CB -0.891 18.181 19.000 0.120 0.000 1.003 397 A HN 1.463 nan 8.150 nan 0.000 0.497 398 G N 0.536 109.413 108.800 0.128 0.000 2.203 398 G HA2 0.113 4.072 3.960 -0.000 0.000 0.263 398 G HA3 0.113 4.072 3.960 -0.000 0.000 0.263 398 G C 0.604 175.527 174.900 0.039 0.000 1.012 398 G CA 0.595 45.754 45.100 0.098 0.000 0.749 398 G HN 2.280 nan 8.290 nan 0.000 0.512 399 A N -0.227 122.524 122.820 -0.116 0.000 2.537 399 A HA 0.481 4.801 4.320 -0.000 0.000 0.260 399 A C 0.657 178.012 177.584 -0.382 0.000 1.082 399 A CA 1.342 53.131 52.037 -0.413 0.000 0.765 399 A CB 0.155 18.766 19.000 -0.649 0.000 1.019 399 A HN 0.770 nan 8.150 nan 0.000 0.507 400 K N 2.744 122.893 120.400 -0.418 0.000 2.244 400 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 400 K C -1.526 174.766 176.600 -0.514 0.000 0.951 400 K CA -0.408 55.708 56.287 -0.283 0.000 0.826 400 K CB 0.691 33.124 32.500 -0.111 0.000 1.108 400 K HN 0.484 nan 8.250 nan 0.000 0.433 401 F N 4.803 124.814 119.950 0.102 0.000 2.436 401 F HA 0.347 4.874 4.527 -0.000 0.000 0.340 401 F C -1.653 174.240 175.800 0.155 0.000 1.113 401 F CA -2.249 55.844 58.000 0.154 0.000 1.022 401 F CB 1.341 40.507 39.000 0.277 0.000 1.128 401 F HN 0.433 nan 8.300 nan 0.000 0.466 402 P HA 0.111 nan 4.420 nan 0.000 0.265 402 P C 0.915 178.445 177.300 0.383 0.000 1.222 402 P CA 0.262 63.542 63.100 0.300 0.000 0.767 402 P CB 0.850 32.699 31.700 0.248 0.000 0.801 403 I N 2.815 123.548 120.570 0.272 0.000 2.194 403 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 403 I C 2.199 178.422 176.117 0.177 0.000 1.093 403 I CA 1.785 63.193 61.300 0.179 0.000 1.355 403 I CB -0.436 37.615 38.000 0.084 0.000 1.046 403 I HN 0.369 nan 8.210 nan 0.000 0.413 404 K N -0.528 120.028 120.400 0.261 0.000 2.288 404 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 404 K C 1.586 178.246 176.600 0.100 0.000 1.048 404 K CA 0.987 57.323 56.287 0.081 0.000 0.956 404 K CB 0.001 32.418 32.500 -0.137 0.000 0.746 404 K HN 0.450 nan 8.250 nan 0.000 0.461 405 W N 0.875 122.325 121.300 0.250 0.000 3.103 405 W HA 0.127 4.787 4.660 -0.000 0.000 0.325 405 W C -0.092 176.620 176.519 0.320 0.000 1.170 405 W CA -0.166 57.375 57.345 0.327 0.000 1.712 405 W CB 0.543 30.176 29.460 0.287 0.000 1.068 405 W HN -0.191 nan 8.180 nan 0.000 0.592 406 T N 1.628 116.395 114.554 0.355 0.000 2.771 406 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 406 T C 0.438 174.921 174.700 -0.363 0.000 0.954 406 T CA -0.301 61.851 62.100 0.087 0.000 1.045 406 T CB 1.850 70.812 68.868 0.156 0.000 0.917 406 T HN -0.024 nan 8.240 nan 0.000 0.484 407 A N 5.445 127.883 122.820 -0.637 0.000 2.466 407 A HA 0.349 4.669 4.320 -0.000 0.000 0.238 407 A C -1.125 175.888 177.584 -0.952 0.000 1.074 407 A CA -1.106 50.158 52.037 -1.288 0.000 0.774 407 A CB -0.164 18.403 19.000 -0.721 0.000 1.015 407 A HN 0.521 nan 8.150 nan 0.000 0.498 408 P HA -0.220 nan 4.420 nan 0.000 0.215 408 P C 1.399 178.459 177.300 -0.401 0.000 1.157 408 P CA 1.700 64.373 63.100 -0.711 0.000 0.874 408 P CB 0.047 30.895 31.700 -1.421 0.000 0.790 409 E N -0.209 119.676 120.200 -0.525 0.000 2.204 409 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 409 E C 1.551 177.997 176.600 -0.257 0.000 0.989 409 E CA 1.480 57.737 56.400 -0.239 0.000 0.824 409 E CB -1.045 28.489 29.700 -0.276 0.000 0.756 409 E HN 0.177 nan 8.360 nan 0.000 0.477 410 S N 1.280 116.667 115.700 -0.521 0.000 2.362 410 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 410 S C 2.190 176.508 174.600 -0.469 0.000 1.032 410 S CA 0.788 58.483 58.200 -0.842 0.000 0.973 410 S CB -0.262 62.023 63.200 -1.525 0.000 0.849 410 S HN 0.174 nan 8.310 nan 0.000 0.465 411 L N 1.214 122.246 121.223 -0.317 0.000 1.994 411 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 411 L C 2.801 179.554 176.870 -0.195 0.000 1.071 411 L CA 1.455 56.203 54.840 -0.154 0.000 0.745 411 L CB -0.628 41.360 42.059 -0.118 0.000 0.892 411 L HN 0.344 nan 8.230 nan 0.000 0.431 412 A N -1.487 121.174 122.820 -0.265 0.000 1.970 412 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 412 A C 1.344 178.550 177.584 -0.630 0.000 1.170 412 A CA 1.149 52.882 52.037 -0.506 0.000 0.645 412 A CB -0.300 18.330 19.000 -0.617 0.000 0.816 412 A HN 0.523 nan 8.150 nan 0.000 0.447 413 Y N -2.366 117.876 120.300 -0.097 0.000 2.675 413 Y HA 0.251 4.800 4.550 -0.000 0.000 0.248 413 Y C 0.752 176.624 175.900 -0.046 0.000 1.161 413 Y CA -0.285 57.777 58.100 -0.063 0.000 1.203 413 Y CB 0.222 38.646 38.460 -0.061 0.000 1.262 413 Y HN 0.349 nan 8.280 nan 0.000 0.544 414 N N 1.678 120.415 118.700 0.062 0.000 2.714 414 N HA -0.265 4.475 4.740 -0.000 0.000 0.250 414 N C -0.208 175.396 175.510 0.158 0.000 1.117 414 N CA 0.739 53.884 53.050 0.159 0.000 0.719 414 N CB -0.643 37.953 38.487 0.181 0.000 1.081 414 N HN 0.459 nan 8.380 nan 0.000 0.557 415 K N 0.869 121.245 120.400 -0.039 0.000 2.266 415 K HA 0.244 4.564 4.320 -0.000 0.000 0.274 415 K C -0.843 175.636 176.600 -0.203 0.000 1.090 415 K CA -0.348 55.914 56.287 -0.041 0.000 0.925 415 K CB -0.028 32.433 32.500 -0.065 0.000 1.225 415 K HN 0.022 nan 8.250 nan 0.000 0.458 416 F N 1.647 121.548 119.950 -0.082 0.000 2.425 416 F HA 0.382 4.909 4.527 -0.000 0.000 0.331 416 F C 0.630 176.413 175.800 -0.027 0.000 1.085 416 F CA -0.057 57.891 58.000 -0.087 0.000 1.028 416 F CB 1.927 40.841 39.000 -0.142 0.000 1.177 416 F HN 0.593 nan 8.300 nan 0.000 0.487 417 S N 1.505 117.305 115.700 0.167 0.000 2.703 417 S HA 0.441 4.911 4.470 -0.000 0.000 0.273 417 S C 0.247 174.939 174.600 0.154 0.000 1.178 417 S CA -0.901 57.374 58.200 0.124 0.000 0.838 417 S CB 0.750 63.983 63.200 0.056 0.000 1.178 417 S HN 0.303 nan 8.310 nan 0.000 0.494 418 I N 1.138 121.792 120.570 0.140 0.000 2.226 418 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 418 I C 2.173 178.361 176.117 0.118 0.000 1.100 418 I CA 1.357 62.770 61.300 0.189 0.000 1.374 418 I CB -1.353 36.739 38.000 0.155 0.000 1.057 418 I HN 0.610 nan 8.210 nan 0.000 0.413 419 K N 1.217 121.642 120.400 0.042 0.000 2.211 419 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 419 K C 2.210 178.853 176.600 0.071 0.000 1.047 419 K CA 1.583 57.870 56.287 -0.000 0.000 0.935 419 K CB -0.619 31.874 32.500 -0.011 0.000 0.728 419 K HN 0.510 nan 8.250 nan 0.000 0.452 420 S N 0.650 116.404 115.700 0.090 0.000 2.414 420 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 420 S C 1.546 176.310 174.600 0.274 0.000 1.022 420 S CA 0.795 59.059 58.200 0.106 0.000 0.958 420 S CB -0.069 63.081 63.200 -0.084 0.000 0.797 420 S HN 0.085 nan 8.310 nan 0.000 0.493 421 D N 1.590 122.179 120.400 0.315 0.000 2.178 421 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 421 D C 1.968 178.583 176.300 0.525 0.000 0.980 421 D CA 0.707 54.984 54.000 0.462 0.000 0.842 421 D CB -0.382 40.753 40.800 0.558 0.000 0.948 421 D HN 0.309 nan 8.370 nan 0.000 0.472 422 V N 0.526 120.548 119.914 0.179 0.000 2.358 422 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 422 V C 2.130 178.359 176.094 0.224 0.000 1.047 422 V CA 1.173 63.387 62.300 -0.143 0.000 1.035 422 V CB -0.411 31.147 31.823 -0.441 0.000 0.658 422 V HN 0.412 nan 8.190 nan 0.000 0.452 423 W N 1.320 122.707 121.300 0.145 0.000 2.333 423 W HA -0.246 4.414 4.660 -0.000 0.000 0.316 423 W C 2.493 179.242 176.519 0.383 0.000 1.215 423 W CA 2.444 59.947 57.345 0.263 0.000 1.278 423 W CB -0.629 28.927 29.460 0.160 0.000 1.154 423 W HN 0.291 nan 8.180 nan 0.000 0.486 424 A N 0.337 123.577 122.820 0.699 0.000 1.940 424 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 424 A C 1.959 179.869 177.584 0.543 0.000 1.176 424 A CA 1.800 54.232 52.037 0.657 0.000 0.631 424 A CB -1.661 17.692 19.000 0.587 0.000 0.814 424 A HN 0.413 nan 8.150 nan 0.000 0.446 425 F N 1.226 121.417 119.950 0.401 0.000 2.161 425 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 425 F C 2.238 178.177 175.800 0.231 0.000 1.089 425 F CA 1.466 59.678 58.000 0.354 0.000 1.282 425 F CB -0.643 38.671 39.000 0.524 0.000 1.010 425 F HN 0.198 nan 8.300 nan 0.000 0.485 426 G N 0.004 108.861 108.800 0.094 0.000 2.446 426 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 426 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 426 G C 1.702 176.661 174.900 0.098 0.000 1.168 426 G CA 1.268 46.224 45.100 -0.239 0.000 0.771 426 G HN 0.346 nan 8.290 nan 0.000 0.551 427 V N 0.765 120.917 119.914 0.397 0.000 2.427 427 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 427 V C 2.634 178.882 176.094 0.256 0.000 1.051 427 V CA 1.459 63.935 62.300 0.293 0.000 1.048 427 V CB -0.359 31.457 31.823 -0.012 0.000 0.666 427 V HN 0.361 nan 8.190 nan 0.000 0.456 428 L N -0.264 121.112 121.223 0.254 0.000 2.083 428 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 428 L C 2.155 179.049 176.870 0.040 0.000 1.083 428 L CA 1.760 56.731 54.840 0.219 0.000 0.752 428 L CB -0.678 41.469 42.059 0.147 0.000 0.899 428 L HN 0.188 nan 8.230 nan 0.000 0.433 429 L N -1.819 119.308 121.223 -0.160 0.000 2.042 429 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 429 L C 2.438 179.324 176.870 0.026 0.000 1.076 429 L CA 2.028 56.761 54.840 -0.177 0.000 0.749 429 L CB -0.567 41.336 42.059 -0.260 0.000 0.893 429 L HN 0.542 nan 8.230 nan 0.000 0.432 430 W N 1.040 122.311 121.300 -0.049 0.000 2.363 430 W HA -0.212 4.448 4.660 0.000 0.000 0.296 430 W C 2.421 178.940 176.519 -0.001 0.000 1.212 430 W CA 1.598 58.956 57.345 0.022 0.000 1.260 430 W CB 0.083 29.621 29.460 0.130 0.000 1.131 430 W HN 0.123 nan 8.180 nan 0.000 0.530 431 E N 0.026 120.439 120.200 0.354 0.000 2.077 431 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 431 E C 2.078 178.670 176.600 -0.014 0.000 0.989 431 E CA 1.697 58.235 56.400 0.230 0.000 0.800 431 E CB -0.450 29.447 29.700 0.329 0.000 0.746 431 E HN 0.378 nan 8.360 nan 0.000 0.452 432 I N 1.140 121.687 120.570 -0.039 0.000 2.179 432 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 432 I C 2.541 178.461 176.117 -0.329 0.000 1.088 432 I CA 0.977 62.193 61.300 -0.139 0.000 1.357 432 I CB -0.254 37.684 38.000 -0.104 0.000 1.051 432 I HN 0.064 nan 8.210 nan 0.000 0.409 433 A N 0.301 122.936 122.820 -0.309 0.000 1.972 433 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 433 A C 2.179 179.487 177.584 -0.461 0.000 1.169 433 A CA 2.237 54.047 52.037 -0.379 0.000 0.635 433 A CB -1.008 17.815 19.000 -0.295 0.000 0.810 433 A HN 0.533 nan 8.150 nan 0.000 0.446 434 T N -6.516 107.734 114.554 -0.506 0.000 3.145 434 T HA 0.275 4.625 4.350 -0.000 0.000 0.255 434 T C 0.185 174.818 174.700 -0.112 0.000 1.039 434 T CA 0.115 61.975 62.100 -0.401 0.000 0.928 434 T CB -0.632 67.772 68.868 -0.774 0.000 1.029 434 T HN 0.509 nan 8.240 nan 0.000 0.554 435 Y N 1.128 121.345 120.300 -0.138 0.000 3.389 435 Y HA -0.099 4.451 4.550 -0.000 0.000 0.213 435 Y C 1.362 177.249 175.900 -0.020 0.000 1.272 435 Y CA 0.775 58.837 58.100 -0.063 0.000 1.444 435 Y CB -2.153 36.267 38.460 -0.066 0.000 1.445 435 Y HN 0.741 nan 8.280 nan 0.000 0.583 436 G N -0.642 108.197 108.800 0.066 0.000 2.171 436 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.238 436 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.238 436 G C 0.248 175.245 174.900 0.163 0.000 1.039 436 G CA 0.053 45.237 45.100 0.142 0.000 0.759 436 G HN 0.437 nan 8.290 nan 0.000 0.501 437 M N 0.484 120.157 119.600 0.122 0.000 2.226 437 M HA 0.357 4.837 4.480 -0.000 0.000 0.324 437 M C 1.273 177.794 176.300 0.369 0.000 1.112 437 M CA 0.100 55.514 55.300 0.189 0.000 1.176 437 M CB 1.035 33.693 32.600 0.096 0.000 1.430 437 M HN 0.303 nan 8.290 nan 0.000 0.462 438 S N 2.168 118.055 115.700 0.313 0.000 2.528 438 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 438 S C -2.338 172.373 174.600 0.186 0.000 1.297 438 S CA -1.503 56.859 58.200 0.270 0.000 1.052 438 S CB 0.401 63.723 63.200 0.204 0.000 0.917 438 S HN 0.272 nan 8.310 nan 0.000 0.492 439 P HA 0.171 nan 4.420 nan 0.000 0.271 439 P C -0.874 176.180 177.300 -0.410 0.000 1.233 439 P CA -0.016 62.703 63.100 -0.634 0.000 0.789 439 P CB -0.077 31.082 31.700 -0.902 0.000 0.951 440 Y N -2.423 117.519 120.300 -0.597 0.000 3.027 440 Y HA -0.165 4.385 4.550 0.000 0.000 0.195 440 Y C -1.631 174.175 175.900 -0.157 0.000 1.381 440 Y CA -0.519 57.372 58.100 -0.348 0.000 1.015 440 Y CB -2.279 36.009 38.460 -0.286 0.000 1.329 440 Y HN 0.344 nan 8.280 nan 0.000 0.462 441 P HA 0.208 nan 4.420 nan 0.000 0.268 441 P C 1.102 178.441 177.300 0.065 0.000 1.204 441 P CA 1.452 64.595 63.100 0.072 0.000 0.768 441 P CB 1.188 32.971 31.700 0.138 0.000 0.842 442 G N 1.991 110.827 108.800 0.061 0.000 2.143 442 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.248 442 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.248 442 G C -0.064 174.855 174.900 0.031 0.000 0.991 442 G CA -0.305 44.823 45.100 0.047 0.000 0.689 442 G HN 0.490 nan 8.290 nan 0.000 0.522 443 I N 0.321 120.909 120.570 0.031 0.000 2.647 443 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 443 I C -0.554 175.558 176.117 -0.008 0.000 1.078 443 I CA -1.185 60.115 61.300 0.001 0.000 1.048 443 I CB 1.803 39.807 38.000 0.006 0.000 1.239 443 I HN -0.113 nan 8.210 nan 0.000 0.421 444 D N 4.372 124.755 120.400 -0.028 0.000 2.313 444 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 444 D C 1.488 177.761 176.300 -0.045 0.000 1.094 444 D CA -0.408 53.578 54.000 -0.023 0.000 0.925 444 D CB 1.823 42.608 40.800 -0.025 0.000 1.188 444 D HN 0.346 nan 8.370 nan 0.000 0.430 445 L N 0.992 122.197 121.223 -0.031 0.000 2.081 445 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 445 L C 2.350 179.184 176.870 -0.062 0.000 1.080 445 L CA 1.414 56.226 54.840 -0.045 0.000 0.754 445 L CB -0.512 41.542 42.059 -0.009 0.000 0.893 445 L HN 0.401 nan 8.230 nan 0.000 0.433 446 S N -0.694 114.977 115.700 -0.048 0.000 2.469 446 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 446 S C 1.566 176.130 174.600 -0.059 0.000 0.998 446 S CA 0.978 59.148 58.200 -0.051 0.000 0.957 446 S CB -0.232 62.944 63.200 -0.041 0.000 0.764 446 S HN 0.623 nan 8.310 nan 0.000 0.514 447 Q N 0.199 119.951 119.800 -0.079 0.000 2.317 447 Q HA 0.311 4.651 4.340 -0.000 0.000 0.220 447 Q C 1.817 177.737 176.000 -0.132 0.000 0.873 447 Q CA 0.171 55.916 55.803 -0.096 0.000 0.936 447 Q CB -0.178 28.491 28.738 -0.116 0.000 1.105 447 Q HN 0.373 nan 8.270 nan 0.000 0.520 448 V N 0.953 120.758 119.914 -0.183 0.000 2.231 448 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 448 V C 1.993 177.970 176.094 -0.195 0.000 1.058 448 V CA 2.400 64.499 62.300 -0.336 0.000 1.022 448 V CB -0.658 30.874 31.823 -0.486 0.000 0.640 448 V HN 0.430 nan 8.190 nan 0.000 0.445 449 Y N 0.900 121.086 120.300 -0.191 0.000 2.181 449 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 449 Y C 2.770 178.662 175.900 -0.014 0.000 1.146 449 Y CA 2.324 60.378 58.100 -0.076 0.000 1.164 449 Y CB -0.142 38.276 38.460 -0.069 0.000 0.982 449 Y HN 0.479 nan 8.280 nan 0.000 0.515 450 E N 0.171 120.495 120.200 0.206 0.000 2.077 450 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 450 E C 2.008 178.575 176.600 -0.054 0.000 0.989 450 E CA 1.776 58.233 56.400 0.094 0.000 0.800 450 E CB -0.477 29.239 29.700 0.027 0.000 0.746 450 E HN 0.607 nan 8.360 nan 0.000 0.452 451 L N 0.571 121.721 121.223 -0.121 0.000 2.056 451 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 451 L C 2.748 179.616 176.870 -0.003 0.000 1.078 451 L CA 0.767 55.487 54.840 -0.199 0.000 0.749 451 L CB -0.390 41.469 42.059 -0.334 0.000 0.901 451 L HN 0.279 nan 8.230 nan 0.000 0.433 452 L N -0.153 121.058 121.223 -0.020 0.000 2.042 452 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 452 L C 2.580 179.430 176.870 -0.035 0.000 1.076 452 L CA 1.560 56.456 54.840 0.094 0.000 0.749 452 L CB -0.473 41.681 42.059 0.158 0.000 0.893 452 L HN 0.358 nan 8.230 nan 0.000 0.432 453 E N 0.620 120.652 120.200 -0.281 0.000 2.268 453 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 453 E C 1.524 177.859 176.600 -0.442 0.000 0.995 453 E CA 0.928 56.878 56.400 -0.750 0.000 0.836 453 E CB 0.206 29.564 29.700 -0.569 0.000 0.763 453 E HN 0.341 nan 8.360 nan 0.000 0.491 454 K N 0.392 120.708 120.400 -0.141 0.000 2.437 454 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 454 K C -0.300 176.335 176.600 0.057 0.000 1.024 454 K CA 0.482 56.765 56.287 -0.006 0.000 1.148 454 K CB 0.429 33.019 32.500 0.150 0.000 0.860 454 K HN 0.049 nan 8.250 nan 0.000 0.515 455 D N -1.137 119.267 120.400 0.006 0.000 3.091 455 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 455 D C -1.199 175.130 176.300 0.048 0.000 1.129 455 D CA 0.707 54.717 54.000 0.018 0.000 0.913 455 D CB -1.267 39.499 40.800 -0.057 0.000 1.101 455 D HN 0.195 nan 8.370 nan 0.000 0.426 456 Y N 0.132 120.441 120.300 0.015 0.000 2.335 456 Y HA 0.672 5.221 4.550 -0.000 0.000 0.323 456 Y C 1.395 177.339 175.900 0.074 0.000 1.224 456 Y CA 0.025 58.151 58.100 0.043 0.000 1.241 456 Y CB 0.965 39.442 38.460 0.028 0.000 1.235 456 Y HN -0.188 nan 8.280 nan 0.000 0.492 457 R N 1.521 122.156 120.500 0.224 0.000 2.764 457 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 457 R C -0.949 175.407 176.300 0.093 0.000 1.014 457 R CA -1.168 55.009 56.100 0.128 0.000 0.904 457 R CB 1.776 32.212 30.300 0.228 0.000 1.236 457 R HN 0.746 nan 8.270 nan 0.000 0.466 458 M N 1.472 120.970 119.600 -0.170 0.000 2.252 458 M HA 0.066 4.546 4.480 -0.000 0.000 0.333 458 M C 0.517 176.991 176.300 0.291 0.000 1.111 458 M CA 0.919 56.123 55.300 -0.160 0.000 1.140 458 M CB 0.319 32.482 32.600 -0.728 0.000 1.538 458 M HN 0.255 nan 8.290 nan 0.000 0.448 459 E N 1.135 121.488 120.200 0.254 0.000 2.349 459 E HA 0.187 4.537 4.350 -0.000 0.000 0.262 459 E C -0.313 176.324 176.600 0.061 0.000 1.088 459 E CA -0.578 55.924 56.400 0.170 0.000 0.899 459 E CB 0.828 30.574 29.700 0.077 0.000 1.044 459 E HN 0.427 nan 8.360 nan 0.000 0.420 460 R N 2.477 122.593 120.500 -0.639 0.000 2.480 460 R HA 0.044 4.384 4.340 -0.000 0.000 0.303 460 R C -2.196 173.965 176.300 -0.231 0.000 0.985 460 R CA -1.052 54.576 56.100 -0.786 0.000 1.051 460 R CB 0.072 29.722 30.300 -1.082 0.000 0.935 460 R HN 0.202 nan 8.270 nan 0.000 0.410 461 P HA -0.063 nan 4.420 nan 0.000 0.272 461 P C -1.174 176.045 177.300 -0.134 0.000 1.223 461 P CA -0.216 62.778 63.100 -0.177 0.000 0.784 461 P CB 0.815 32.307 31.700 -0.348 0.000 0.923 462 E N 1.664 121.803 120.200 -0.102 0.000 2.493 462 E HA 0.277 4.627 4.350 -0.000 0.000 0.255 462 E C 1.208 177.779 176.600 -0.049 0.000 0.999 462 E CA 0.506 56.868 56.400 -0.063 0.000 0.934 462 E CB -1.250 28.425 29.700 -0.041 0.000 0.940 462 E HN 0.886 nan 8.360 nan 0.000 0.473 463 G N 2.598 111.377 108.800 -0.035 0.000 2.176 463 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 463 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 463 G C 0.536 175.430 174.900 -0.010 0.000 0.979 463 G CA 0.112 45.205 45.100 -0.012 0.000 0.641 463 G HN 1.301 nan 8.290 nan 0.000 0.530 464 C N 3.782 123.063 119.300 -0.031 0.000 2.394 464 C HA 0.642 5.102 4.460 -0.000 0.000 0.362 464 C C -1.111 173.896 174.990 0.029 0.000 1.268 464 C CA -2.015 56.998 59.018 -0.009 0.000 1.828 464 C CB 0.200 27.921 27.740 -0.032 0.000 2.442 464 C HN 0.438 nan 8.230 nan 0.000 0.549 465 P HA 0.084 nan 4.420 nan 0.000 0.265 465 P C 0.812 178.157 177.300 0.074 0.000 1.193 465 P CA 0.617 63.765 63.100 0.081 0.000 0.765 465 P CB 0.439 32.219 31.700 0.134 0.000 0.823 466 E N 2.231 122.466 120.200 0.059 0.000 2.097 466 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 466 E C 1.829 178.455 176.600 0.043 0.000 1.000 466 E CA 1.387 57.833 56.400 0.076 0.000 0.804 466 E CB -0.549 29.180 29.700 0.047 0.000 0.740 466 E HN 0.553 nan 8.360 nan 0.000 0.454 467 K N -0.015 120.371 120.400 -0.024 0.000 2.148 467 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 467 K C 2.269 178.799 176.600 -0.117 0.000 1.050 467 K CA 0.887 57.114 56.287 -0.101 0.000 0.942 467 K CB -0.412 31.981 32.500 -0.178 0.000 0.724 467 K HN 0.238 nan 8.250 nan 0.000 0.446 468 V N 0.489 120.380 119.914 -0.039 0.000 2.379 468 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 468 V C 2.144 178.216 176.094 -0.036 0.000 1.044 468 V CA 1.436 63.729 62.300 -0.012 0.000 1.036 468 V CB -0.590 31.292 31.823 0.098 0.000 0.664 468 V HN 0.183 nan 8.190 nan 0.000 0.453 469 Y N 1.318 121.562 120.300 -0.094 0.000 2.181 469 Y HA -0.235 4.314 4.550 -0.000 0.000 0.288 469 Y C 2.505 178.304 175.900 -0.168 0.000 1.146 469 Y CA 1.993 60.026 58.100 -0.111 0.000 1.164 469 Y CB -0.279 38.153 38.460 -0.047 0.000 0.982 469 Y HN 0.363 nan 8.280 nan 0.000 0.515 470 E N -0.729 119.323 120.200 -0.247 0.000 2.118 470 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 470 E C 2.023 178.404 176.600 -0.364 0.000 0.992 470 E CA 1.167 57.383 56.400 -0.306 0.000 0.804 470 E CB -0.308 29.288 29.700 -0.173 0.000 0.741 470 E HN 0.310 nan 8.360 nan 0.000 0.458 471 L N 0.371 121.395 121.223 -0.332 0.000 2.056 471 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 471 L C 2.142 178.746 176.870 -0.443 0.000 1.078 471 L CA 1.627 56.266 54.840 -0.334 0.000 0.749 471 L CB -0.478 41.383 42.059 -0.331 0.000 0.901 471 L HN 0.223 nan 8.230 nan 0.000 0.433 472 M N -1.477 117.774 119.600 -0.580 0.000 2.080 472 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 472 M C 2.255 177.736 176.300 -1.364 0.000 1.068 472 M CA 1.564 56.236 55.300 -1.048 0.000 1.109 472 M CB -0.309 31.611 32.600 -1.133 0.000 1.342 472 M HN 0.126 nan 8.290 nan 0.000 0.405 473 R N -0.124 119.781 120.500 -0.992 0.000 2.120 473 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 473 R C 2.119 178.190 176.300 -0.380 0.000 1.123 473 R CA 1.632 57.360 56.100 -0.620 0.000 0.975 473 R CB -0.962 29.017 30.300 -0.535 0.000 0.866 473 R HN 0.436 nan 8.270 nan 0.000 0.446 474 A N 0.006 122.602 122.820 -0.372 0.000 1.968 474 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 474 A C 2.487 179.938 177.584 -0.221 0.000 1.169 474 A CA 1.009 52.909 52.037 -0.228 0.000 0.638 474 A CB -0.587 18.290 19.000 -0.205 0.000 0.812 474 A HN 0.361 nan 8.150 nan 0.000 0.446 475 C N -2.059 117.026 119.300 -0.358 0.000 2.432 475 C HA -0.089 4.371 4.460 -0.000 0.000 0.280 475 C C 1.447 176.296 174.990 -0.234 0.000 1.353 475 C CA -0.028 58.810 59.018 -0.299 0.000 1.766 475 C CB -1.394 26.106 27.740 -0.400 0.000 1.924 475 C HN 0.815 nan 8.230 nan 0.000 0.509 476 W N 0.841 121.858 121.300 -0.472 0.000 3.364 476 W HA 0.308 4.968 4.660 0.000 0.000 0.397 476 W C 0.663 177.053 176.519 -0.214 0.000 1.107 476 W CA -0.556 56.300 57.345 -0.815 0.000 1.892 476 W CB -1.260 27.688 29.460 -0.854 0.000 1.027 476 W HN 0.364 nan 8.180 nan 0.000 0.761 477 Q N 0.071 119.958 119.800 0.145 0.000 2.352 477 Q HA -0.080 4.260 4.340 -0.000 0.000 0.260 477 Q C 1.423 177.669 176.000 0.409 0.000 0.976 477 Q CA 0.031 55.968 55.803 0.223 0.000 0.881 477 Q CB 1.029 29.838 28.738 0.118 0.000 1.235 477 Q HN 0.351 nan 8.270 nan 0.000 0.419 478 W N 3.672 125.104 121.300 0.219 0.000 2.355 478 W HA -0.139 4.521 4.660 0.000 0.000 0.309 478 W C -0.235 176.353 176.519 0.115 0.000 1.206 478 W CA 0.833 58.288 57.345 0.183 0.000 1.284 478 W CB 0.397 29.905 29.460 0.080 0.000 1.145 478 W HN 0.521 nan 8.180 nan 0.000 0.502 479 N N 1.992 120.815 118.700 0.205 0.000 2.420 479 N HA 0.027 4.767 4.740 -0.000 0.000 0.262 479 N C -1.593 173.928 175.510 0.019 0.000 1.144 479 N CA -0.999 52.093 53.050 0.069 0.000 0.952 479 N CB 0.530 39.081 38.487 0.108 0.000 1.081 479 N HN 0.023 nan 8.380 nan 0.000 0.480 480 P HA -0.197 nan 4.420 nan 0.000 0.217 480 P C 1.301 178.595 177.300 -0.011 0.000 1.151 480 P CA 1.440 64.523 63.100 -0.029 0.000 0.849 480 P CB 0.220 31.878 31.700 -0.070 0.000 0.787 481 S N -1.297 114.396 115.700 -0.012 0.000 2.515 481 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 481 S C 1.332 175.928 174.600 -0.007 0.000 0.987 481 S CA 0.922 59.116 58.200 -0.011 0.000 0.936 481 S CB -0.953 62.241 63.200 -0.011 0.000 0.766 481 S HN -0.010 nan 8.310 nan 0.000 0.528 482 D N 1.046 121.451 120.400 0.009 0.000 2.339 482 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 482 D C 0.541 176.837 176.300 -0.008 0.000 1.050 482 D CA 0.137 54.143 54.000 0.009 0.000 0.856 482 D CB 0.090 40.912 40.800 0.038 0.000 0.922 482 D HN 0.490 nan 8.370 nan 0.000 0.518 483 R N 1.461 121.953 120.500 -0.014 0.000 2.531 483 R HA 0.297 4.637 4.340 -0.000 0.000 0.273 483 R C -2.192 174.053 176.300 -0.092 0.000 1.070 483 R CA -1.359 54.713 56.100 -0.048 0.000 1.112 483 R CB 0.408 30.689 30.300 -0.032 0.000 1.049 483 R HN -0.004 nan 8.270 nan 0.000 0.508 484 P HA 0.016 nan 4.420 nan 0.000 0.274 484 P C -0.563 176.623 177.300 -0.190 0.000 1.246 484 P CA -0.349 62.669 63.100 -0.137 0.000 0.795 484 P CB 0.843 32.453 31.700 -0.150 0.000 1.006 485 S N 0.086 115.702 115.700 -0.141 0.000 2.655 485 S HA 0.230 4.700 4.470 -0.000 0.000 0.265 485 S C 1.042 175.548 174.600 -0.157 0.000 1.240 485 S CA -0.308 57.804 58.200 -0.146 0.000 0.986 485 S CB -0.204 62.974 63.200 -0.036 0.000 0.985 485 S HN 0.220 nan 8.310 nan 0.000 0.562 486 F N 0.617 120.530 119.950 -0.061 0.000 2.234 486 F HA 0.091 4.618 4.527 0.000 0.000 0.299 486 F C 2.716 178.490 175.800 -0.044 0.000 1.087 486 F CA 0.996 58.935 58.000 -0.102 0.000 1.340 486 F CB -1.114 37.814 39.000 -0.120 0.000 1.031 486 F HN 0.748 nan 8.300 nan 0.000 0.500 487 A N 0.508 123.425 122.820 0.162 0.000 1.902 487 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 487 A C 2.174 179.821 177.584 0.106 0.000 1.181 487 A CA 1.793 53.907 52.037 0.128 0.000 0.623 487 A CB -0.765 18.284 19.000 0.081 0.000 0.818 487 A HN 0.528 nan 8.150 nan 0.000 0.443 488 E N -0.187 120.038 120.200 0.042 0.000 2.150 488 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 488 E C 1.859 178.449 176.600 -0.018 0.000 0.985 488 E CA 1.189 57.588 56.400 -0.001 0.000 0.814 488 E CB -0.456 29.218 29.700 -0.042 0.000 0.752 488 E HN 0.641 nan 8.360 nan 0.000 0.466 489 I N 1.250 121.815 120.570 -0.009 0.000 2.202 489 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 489 I C 2.702 178.881 176.117 0.103 0.000 1.091 489 I CA 1.465 62.741 61.300 -0.041 0.000 1.368 489 I CB -0.328 37.646 38.000 -0.044 0.000 1.058 489 I HN 0.133 nan 8.210 nan 0.000 0.410 490 H N 0.408 119.555 119.070 0.128 0.000 2.353 490 H HA -0.209 4.347 4.556 -0.000 0.000 0.300 490 H C 2.335 177.769 175.328 0.176 0.000 1.090 490 H CA 2.061 58.248 56.048 0.232 0.000 1.327 490 H CB -0.192 29.667 29.762 0.161 0.000 1.383 490 H HN 0.136 nan 8.280 nan 0.000 0.508 491 Q N -0.322 119.520 119.800 0.070 0.000 2.084 491 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 491 Q C 2.613 178.573 176.000 -0.066 0.000 0.978 491 Q CA 1.355 57.147 55.803 -0.017 0.000 0.844 491 Q CB -0.901 27.844 28.738 0.013 0.000 0.898 491 Q HN 0.727 nan 8.270 nan 0.000 0.426 492 A N -0.665 122.091 122.820 -0.106 0.000 1.933 492 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 492 A C 1.863 179.322 177.584 -0.208 0.000 1.175 492 A CA 1.627 53.547 52.037 -0.196 0.000 0.628 492 A CB -0.771 18.054 19.000 -0.292 0.000 0.814 492 A HN 0.609 nan 8.150 nan 0.000 0.444 493 F N 0.255 120.162 119.950 -0.071 0.000 2.134 493 F HA -0.105 4.422 4.527 0.000 0.000 0.299 493 F C 2.432 178.184 175.800 -0.079 0.000 1.097 493 F CA 1.645 59.614 58.000 -0.052 0.000 1.264 493 F CB -0.549 38.451 39.000 0.001 0.000 1.001 493 F HN 0.325 nan 8.300 nan 0.000 0.479 494 E N -0.834 119.381 120.200 0.025 0.000 2.077 494 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 494 E C 1.852 178.458 176.600 0.009 0.000 0.989 494 E CA 1.770 58.161 56.400 -0.015 0.000 0.800 494 E CB -0.276 29.370 29.700 -0.091 0.000 0.746 494 E HN 0.379 nan 8.360 nan 0.000 0.452 495 T N -2.113 112.422 114.554 -0.032 0.000 3.163 495 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 495 T C 1.429 176.062 174.700 -0.111 0.000 1.056 495 T CA -0.217 61.855 62.100 -0.048 0.000 0.947 495 T CB 0.171 69.008 68.868 -0.051 0.000 1.016 495 T HN -0.015 nan 8.240 nan 0.000 0.554 496 M N 0.310 119.803 119.600 -0.178 0.000 2.123 496 M HA 0.270 4.750 4.480 -0.000 0.000 0.263 496 M C -0.501 175.439 176.300 -0.600 0.000 1.069 496 M CA 1.551 56.586 55.300 -0.442 0.000 1.133 496 M CB 0.144 32.386 32.600 -0.597 0.000 1.356 496 M HN 0.415 nan 8.290 nan 0.000 0.415 497 F N 0.000 119.965 119.950 0.024 0.000 2.286 497 F HA 0.000 4.527 4.527 0.000 0.000 0.279 497 F CA 0.000 58.010 58.000 0.016 0.000 1.383 497 F CB 0.000 39.012 39.000 0.020 0.000 1.145 497 F HN 0.000 nan 8.300 nan 0.000 0.574