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 2hzi_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 FETMFQES 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 0.000 176.344 176.300 0.074 0.000 2.045 233 D CA 0.000 54.057 54.000 0.096 0.000 0.868 233 D CB 0.000 40.896 40.800 0.160 0.000 0.688 234 K N -0.372 120.016 120.400 -0.020 0.000 2.242 234 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 234 K C 0.823 177.350 176.600 -0.121 0.000 1.045 234 K CA 1.546 57.753 56.287 -0.133 0.000 0.930 234 K CB -0.456 31.862 32.500 -0.304 0.000 0.726 234 K HN 0.525 nan 8.250 nan 0.000 0.462 235 W N 1.563 122.893 121.300 0.049 0.000 2.770 235 W HA 0.112 4.769 4.660 -0.004 0.000 0.256 235 W C 0.568 177.116 176.519 0.049 0.000 1.291 235 W CA -0.545 56.833 57.345 0.054 0.000 1.396 235 W CB 0.170 29.652 29.460 0.037 0.000 1.114 235 W HN 0.093 nan 8.180 nan 0.000 0.637 236 E N 2.041 122.389 120.200 0.247 0.000 2.344 236 E HA 0.143 4.491 4.350 -0.003 0.000 0.270 236 E C 0.077 176.747 176.600 0.117 0.000 1.021 236 E CA 0.326 56.822 56.400 0.159 0.000 0.887 236 E CB 0.164 29.932 29.700 0.114 0.000 0.997 236 E HN 0.100 nan 8.360 nan 0.000 0.429 237 M N 1.333 120.980 119.600 0.080 0.000 2.667 237 M HA 0.570 5.048 4.480 -0.003 0.000 0.286 237 M C -0.609 175.687 176.300 -0.006 0.000 1.270 237 M CA -1.124 54.196 55.300 0.034 0.000 0.826 237 M CB 1.659 34.247 32.600 -0.021 0.000 1.743 237 M HN 0.051 nan 8.290 nan 0.000 0.460 238 E N 1.451 121.639 120.200 -0.020 0.000 2.316 238 E HA 0.142 4.490 4.350 -0.003 0.000 0.275 238 E C 0.305 176.858 176.600 -0.077 0.000 1.029 238 E CA 0.050 56.426 56.400 -0.041 0.000 0.871 238 E CB 1.767 31.455 29.700 -0.020 0.000 1.022 238 E HN 0.697 nan 8.360 nan 0.000 0.418 239 R N 1.761 122.192 120.500 -0.115 0.000 2.127 239 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 239 R C 1.842 178.111 176.300 -0.051 0.000 1.134 239 R CA 2.063 58.067 56.100 -0.160 0.000 0.975 239 R CB -0.137 29.960 30.300 -0.339 0.000 0.865 239 R HN 0.596 nan 8.270 nan 0.000 0.447 240 T N -2.098 112.424 114.554 -0.053 0.000 3.113 240 T HA -0.028 4.320 4.350 -0.003 0.000 0.263 240 T C 0.968 175.662 174.700 -0.010 0.000 1.143 240 T CA 0.905 62.992 62.100 -0.022 0.000 1.090 240 T CB -0.082 68.772 68.868 -0.023 0.000 0.922 240 T HN 0.136 nan 8.240 nan 0.000 0.521 241 D N 0.859 121.235 120.400 -0.040 0.000 2.264 241 D HA 0.070 4.708 4.640 -0.003 0.000 0.208 241 D C 0.471 176.730 176.300 -0.068 0.000 0.966 241 D CA 0.591 54.559 54.000 -0.054 0.000 0.864 241 D CB 0.026 40.715 40.800 -0.185 0.000 0.933 241 D HN 0.397 nan 8.370 nan 0.000 0.499 242 I N 0.484 121.017 120.570 -0.061 0.000 2.441 242 I HA 0.202 4.370 4.170 -0.003 0.000 0.295 242 I C 0.178 176.310 176.117 0.024 0.000 0.994 242 I CA -0.308 60.977 61.300 -0.025 0.000 1.144 242 I CB 1.755 39.736 38.000 -0.033 0.000 1.314 242 I HN -0.359 nan 8.210 nan 0.000 0.445 243 T N 6.426 120.991 114.554 0.019 0.000 2.758 243 T HA 0.467 4.815 4.350 -0.003 0.000 0.285 243 T C 0.327 175.010 174.700 -0.028 0.000 0.981 243 T CA -0.599 61.505 62.100 0.007 0.000 0.965 243 T CB 1.031 69.910 68.868 0.018 0.000 0.927 243 T HN 0.260 nan 8.240 nan 0.000 0.448 244 M N 3.565 123.131 119.600 -0.057 0.000 2.211 244 M HA 0.368 4.846 4.480 -0.003 0.000 0.356 244 M C 0.661 176.933 176.300 -0.045 0.000 1.216 244 M CA 0.047 55.283 55.300 -0.107 0.000 1.134 244 M CB 0.876 33.342 32.600 -0.223 0.000 1.564 244 M HN 0.592 nan 8.290 nan 0.000 0.463 245 K N 1.293 121.681 120.400 -0.021 0.000 4.267 245 K HA 0.328 4.646 4.320 -0.003 0.000 0.252 245 K C -0.164 176.518 176.600 0.136 0.000 1.021 245 K CA -0.442 55.868 56.287 0.037 0.000 1.869 245 K CB 0.328 32.826 32.500 -0.003 0.000 3.055 245 K HN 0.782 nan 8.250 nan 0.000 0.788 246 H N 0.167 119.319 119.070 0.136 0.000 2.651 246 H HA 0.395 4.948 4.556 -0.004 0.000 0.353 246 H C -0.761 174.655 175.328 0.146 0.000 1.178 246 H CA -1.005 55.147 56.048 0.173 0.000 1.224 246 H CB 0.919 30.733 29.762 0.087 0.000 1.702 246 H HN 0.078 nan 8.280 nan 0.000 0.550 247 K N 1.007 121.477 120.400 0.116 0.000 2.485 247 K HA 0.112 4.430 4.320 -0.003 0.000 0.277 247 K C -0.813 175.785 176.600 -0.004 0.000 0.990 247 K CA -0.046 56.074 56.287 -0.280 0.000 0.994 247 K CB 0.300 32.656 32.500 -0.240 0.000 0.906 247 K HN 0.528 nan 8.250 nan 0.000 0.488 248 L N 2.212 123.375 121.223 -0.100 0.000 2.334 248 L HA 0.333 4.671 4.340 -0.003 0.000 0.276 248 L C 1.114 178.071 176.870 0.146 0.000 1.014 248 L CA 0.007 54.901 54.840 0.091 0.000 0.815 248 L CB 1.806 43.925 42.059 0.101 0.000 1.268 248 L HN 1.057 nan 8.230 nan 0.000 0.428 249 G N 1.497 110.419 108.800 0.204 0.000 2.162 249 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.260 249 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.260 249 G C 0.871 175.793 174.900 0.037 0.000 0.976 249 G CA 0.382 45.609 45.100 0.213 0.000 0.655 249 G HN 1.444 nan 8.290 nan 0.000 0.533 250 G N -0.923 107.892 108.800 0.026 0.000 2.221 250 G HA2 0.299 4.257 3.960 -0.003 0.000 0.265 250 G HA3 0.299 4.257 3.960 -0.003 0.000 0.265 250 G C 1.842 176.707 174.900 -0.058 0.000 1.041 250 G CA 0.881 45.972 45.100 -0.015 0.000 0.807 250 G HN 2.584 nan 8.290 nan 0.000 0.502 251 G N -0.911 107.845 108.800 -0.073 0.000 2.225 251 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.254 251 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.254 251 G C 1.354 176.158 174.900 -0.159 0.000 0.988 251 G CA 1.361 46.404 45.100 -0.095 0.000 0.625 251 G HN 1.894 nan 8.290 nan 0.000 0.527 252 Q N -0.609 119.024 119.800 -0.277 0.000 2.297 252 Q HA -0.031 4.307 4.340 -0.003 0.000 0.208 252 Q C 1.806 177.464 176.000 -0.570 0.000 0.981 252 Q CA 1.757 57.280 55.803 -0.467 0.000 0.876 252 Q CB -0.315 28.042 28.738 -0.635 0.000 0.921 252 Q HN 0.707 nan 8.270 nan 0.000 0.446 253 Y N 0.250 120.467 120.300 -0.138 0.000 2.507 253 Y HA 0.404 4.951 4.550 -0.006 0.000 0.254 253 Y C 1.259 177.014 175.900 -0.243 0.000 1.171 253 Y CA -0.201 57.748 58.100 -0.252 0.000 1.238 253 Y CB 1.101 39.467 38.460 -0.156 0.000 1.148 253 Y HN 0.362 nan 8.280 nan 0.000 0.525 254 G N 1.283 110.039 108.800 -0.073 0.000 2.499 254 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.232 254 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.232 254 G C -0.370 174.518 174.900 -0.019 0.000 1.251 254 G CA -0.584 44.490 45.100 -0.044 0.000 0.917 254 G HN 0.330 nan 8.290 nan 0.000 0.580 255 E N 0.413 120.638 120.200 0.042 0.000 1.979 255 E HA 0.418 4.766 4.350 -0.003 0.000 0.285 255 E C -0.191 176.472 176.600 0.105 0.000 1.188 255 E CA -0.200 56.253 56.400 0.088 0.000 1.214 255 E CB 0.689 30.511 29.700 0.202 0.000 1.210 255 E HN 0.427 nan 8.360 nan 0.000 0.477 256 V N 2.592 122.439 119.914 -0.112 0.000 2.459 256 V HA 0.351 4.469 4.120 -0.003 0.000 0.295 256 V C -0.722 175.152 176.094 -0.366 0.000 1.029 256 V CA -0.780 61.484 62.300 -0.059 0.000 0.874 256 V CB 0.654 32.482 31.823 0.009 0.000 0.985 256 V HN 0.358 nan 8.190 nan 0.000 0.438 257 Y N 1.234 121.508 120.300 -0.044 0.000 2.536 257 Y HA 0.474 5.022 4.550 -0.003 0.000 0.347 257 Y C 0.281 176.090 175.900 -0.152 0.000 1.000 257 Y CA -0.924 57.109 58.100 -0.111 0.000 1.051 257 Y CB 1.604 39.983 38.460 -0.135 0.000 1.259 257 Y HN 0.638 nan 8.280 nan 0.000 0.468 258 E N 0.820 120.924 120.200 -0.159 0.000 2.354 258 E HA 0.546 4.894 4.350 -0.003 0.000 0.269 258 E C -0.313 176.180 176.600 -0.178 0.000 1.036 258 E CA -0.132 56.109 56.400 -0.266 0.000 0.876 258 E CB 0.729 30.108 29.700 -0.534 0.000 1.009 258 E HN 0.883 nan 8.360 nan 0.000 0.416 259 G N 1.276 109.976 108.800 -0.167 0.000 2.725 259 G HA2 0.511 4.469 3.960 -0.003 0.000 0.288 259 G HA3 0.511 4.469 3.960 -0.003 0.000 0.288 259 G C -1.465 173.398 174.900 -0.063 0.000 1.399 259 G CA -0.600 44.441 45.100 -0.099 0.000 0.859 259 G HN 0.434 nan 8.290 nan 0.000 0.479 260 V N 0.221 120.138 119.914 0.005 0.000 2.487 260 V HA 0.420 4.538 4.120 -0.003 0.000 0.298 260 V C -1.056 175.150 176.094 0.187 0.000 1.028 260 V CA -0.845 61.502 62.300 0.079 0.000 0.860 260 V CB 1.934 33.794 31.823 0.060 0.000 0.991 260 V HN 0.696 nan 8.190 nan 0.000 0.427 261 W N 5.260 126.593 121.300 0.054 0.000 2.367 261 W HA 0.410 5.067 4.660 -0.005 0.000 0.329 261 W C 0.906 177.475 176.519 0.084 0.000 1.066 261 W CA -1.352 56.055 57.345 0.103 0.000 1.435 261 W CB 0.668 30.237 29.460 0.182 0.000 1.296 261 W HN 0.714 nan 8.180 nan 0.000 0.401 262 K N 3.240 123.870 120.400 0.384 0.000 2.032 262 K HA -0.272 4.046 4.320 -0.003 0.000 0.209 262 K C 2.059 178.722 176.600 0.104 0.000 1.048 262 K CA 1.952 58.352 56.287 0.188 0.000 0.927 262 K CB -0.026 32.548 32.500 0.123 0.000 0.712 262 K HN 0.343 nan 8.250 nan 0.000 0.441 263 K N 0.464 120.915 120.400 0.085 0.000 2.127 263 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 263 K C 1.205 177.562 176.600 -0.406 0.000 1.047 263 K CA 1.772 57.920 56.287 -0.231 0.000 0.927 263 K CB -0.075 32.171 32.500 -0.424 0.000 0.716 263 K HN 0.283 nan 8.250 nan 0.000 0.450 264 Y N -0.041 120.167 120.300 -0.153 0.000 2.458 264 Y HA 0.204 4.752 4.550 -0.004 0.000 0.256 264 Y C 0.486 176.332 175.900 -0.089 0.000 1.159 264 Y CA -0.142 57.837 58.100 -0.201 0.000 1.261 264 Y CB 0.808 39.011 38.460 -0.430 0.000 1.119 264 Y HN -0.072 nan 8.280 nan 0.000 0.524 265 S N 1.302 117.056 115.700 0.090 0.000 3.614 265 S HA -0.210 4.258 4.470 -0.003 0.000 0.360 265 S C -0.491 174.162 174.600 0.088 0.000 1.023 265 S CA 0.389 58.636 58.200 0.080 0.000 1.114 265 S CB -1.535 61.694 63.200 0.049 0.000 0.907 265 S HN 0.347 nan 8.310 nan 0.000 0.470 266 L N 1.637 122.939 121.223 0.131 0.000 2.313 266 L HA 0.571 4.909 4.340 -0.003 0.000 0.283 266 L C 0.266 177.212 176.870 0.126 0.000 1.013 266 L CA 0.124 55.031 54.840 0.112 0.000 0.816 266 L CB 1.580 43.690 42.059 0.084 0.000 1.236 266 L HN 0.131 nan 8.230 nan 0.000 0.419 267 T N 4.888 119.476 114.554 0.056 0.000 2.884 267 T HA 0.535 4.883 4.350 -0.003 0.000 0.298 267 T C -0.092 174.628 174.700 0.033 0.000 0.998 267 T CA 0.050 62.122 62.100 -0.046 0.000 1.124 267 T CB 0.692 69.433 68.868 -0.212 0.000 0.931 267 T HN 0.610 nan 8.240 nan 0.000 0.531 268 V N -0.134 119.785 119.914 0.007 0.000 3.141 268 V HA 1.017 5.135 4.120 -0.003 0.000 0.312 268 V C -0.521 175.621 176.094 0.081 0.000 1.157 268 V CA -1.602 60.774 62.300 0.127 0.000 1.041 268 V CB 1.653 33.592 31.823 0.192 0.000 1.071 268 V HN 0.978 nan 8.190 nan 0.000 0.441 269 A N 0.981 123.903 122.820 0.170 0.000 2.324 269 A HA 0.909 5.227 4.320 -0.003 0.000 0.330 269 A C -0.703 176.912 177.584 0.052 0.000 1.165 269 A CA -0.685 51.436 52.037 0.141 0.000 0.813 269 A CB 1.514 20.628 19.000 0.190 0.000 1.197 269 A HN 1.513 nan 8.150 nan 0.000 0.484 270 V N 2.150 122.075 119.914 0.019 0.000 2.577 270 V HA 0.438 4.556 4.120 -0.003 0.000 0.303 270 V C -0.144 175.974 176.094 0.040 0.000 1.042 270 V CA -0.712 61.556 62.300 -0.053 0.000 0.872 270 V CB 1.645 33.305 31.823 -0.272 0.000 0.998 270 V HN 0.965 nan 8.190 nan 0.000 0.423 271 K N 2.196 122.649 120.400 0.089 0.000 2.164 271 K HA 0.777 5.095 4.320 -0.003 0.000 0.258 271 K C -0.491 176.324 176.600 0.358 0.000 0.951 271 K CA -0.173 56.246 56.287 0.219 0.000 0.844 271 K CB 2.015 34.633 32.500 0.198 0.000 1.099 271 K HN 0.828 nan 8.250 nan 0.000 0.435 272 T N 2.176 116.938 114.554 0.346 0.000 2.716 272 T HA 0.553 4.901 4.350 -0.003 0.000 0.286 272 T C -2.027 172.692 174.700 0.032 0.000 1.052 272 T CA -0.750 61.498 62.100 0.247 0.000 1.024 272 T CB 0.907 69.888 68.868 0.188 0.000 1.349 272 T HN 0.386 nan 8.240 nan 0.000 0.525 273 L N 2.201 123.295 121.223 -0.215 0.000 2.529 273 L HA 0.612 4.950 4.340 -0.003 0.000 0.260 273 L C -0.190 176.591 176.870 -0.148 0.000 0.997 273 L CA 0.118 54.820 54.840 -0.229 0.000 0.885 273 L CB 0.832 42.579 42.059 -0.521 0.000 1.185 273 L HN 0.766 nan 8.230 nan 0.000 0.442 274 K N 2.236 122.601 120.400 -0.058 0.000 2.529 274 K HA 0.311 4.629 4.320 -0.003 0.000 0.215 274 K C 0.095 176.680 176.600 -0.025 0.000 1.286 274 K CA 0.133 56.388 56.287 -0.053 0.000 0.997 274 K CB 1.311 33.790 32.500 -0.035 0.000 1.063 274 K HN 0.516 nan 8.250 nan 0.000 0.590 275 E N 1.553 121.751 120.200 -0.003 0.000 2.651 275 E HA 0.004 4.352 4.350 -0.003 0.000 0.208 275 E C -0.982 175.618 176.600 0.001 0.000 0.997 275 E CA -0.072 56.331 56.400 0.006 0.000 1.020 275 E CB 0.429 30.145 29.700 0.027 0.000 1.052 275 E HN 0.075 nan 8.360 nan 0.000 0.465 276 D N 1.525 121.920 120.400 -0.009 0.000 2.708 276 D HA -0.162 4.476 4.640 -0.003 0.000 0.236 276 D C 0.921 177.225 176.300 0.007 0.000 1.146 276 D CA 1.398 55.395 54.000 -0.004 0.000 0.662 276 D CB -1.163 39.634 40.800 -0.006 0.000 1.059 276 D HN 0.418 nan 8.370 nan 0.000 0.428 277 T N -2.953 111.611 114.554 0.016 0.000 3.067 277 T HA 0.194 4.542 4.350 -0.003 0.000 0.257 277 T C 1.339 176.059 174.700 0.033 0.000 1.105 277 T CA 0.818 62.931 62.100 0.021 0.000 1.104 277 T CB -0.034 68.850 68.868 0.027 0.000 0.925 277 T HN 0.535 nan 8.240 nan 0.000 0.498 278 M N -0.973 118.659 119.600 0.053 0.000 2.683 278 M HA 0.678 5.156 4.480 -0.003 0.000 0.274 278 M C -1.725 174.615 176.300 0.066 0.000 1.272 278 M CA -1.187 54.154 55.300 0.068 0.000 0.833 278 M CB 1.668 34.337 32.600 0.116 0.000 1.708 278 M HN -0.361 nan 8.290 nan 0.000 0.463 279 E N 1.033 121.271 120.200 0.063 0.000 2.373 279 E HA 0.215 4.563 4.350 -0.003 0.000 0.263 279 E C 0.938 177.599 176.600 0.101 0.000 1.073 279 E CA -0.275 56.160 56.400 0.059 0.000 0.894 279 E CB 1.788 31.511 29.700 0.037 0.000 1.008 279 E HN 0.607 nan 8.360 nan 0.000 0.420 280 V N 2.282 122.254 119.914 0.096 0.000 2.287 280 V HA -0.265 3.853 4.120 -0.003 0.000 0.248 280 V C 1.972 178.137 176.094 0.118 0.000 1.053 280 V CA 1.798 64.180 62.300 0.137 0.000 1.027 280 V CB -0.312 31.605 31.823 0.156 0.000 0.646 280 V HN 0.558 nan 8.190 nan 0.000 0.447 281 E N -0.185 120.057 120.200 0.071 0.000 2.204 281 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 281 E C 2.156 178.784 176.600 0.046 0.000 0.989 281 E CA 0.866 57.289 56.400 0.038 0.000 0.824 281 E CB -0.176 29.538 29.700 0.023 0.000 0.756 281 E HN 0.717 nan 8.360 nan 0.000 0.477 282 E N 0.087 120.328 120.200 0.068 0.000 2.072 282 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 282 E C 1.868 178.513 176.600 0.075 0.000 0.985 282 E CA 0.694 57.129 56.400 0.059 0.000 0.801 282 E CB -0.237 29.500 29.700 0.062 0.000 0.750 282 E HN 0.181 nan 8.360 nan 0.000 0.452 283 F N 1.414 121.355 119.950 -0.015 0.000 2.113 283 F HA -0.148 4.377 4.527 -0.004 0.000 0.297 283 F C 1.968 177.729 175.800 -0.065 0.000 1.103 283 F CA 1.188 59.179 58.000 -0.014 0.000 1.248 283 F CB 0.001 39.025 39.000 0.040 0.000 0.999 283 F HN -0.099 nan 8.300 nan 0.000 0.475 284 L N 0.315 121.617 121.223 0.132 0.000 2.131 284 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 284 L C 2.463 179.266 176.870 -0.111 0.000 1.092 284 L CA 1.633 56.441 54.840 -0.054 0.000 0.759 284 L CB -0.692 41.283 42.059 -0.139 0.000 0.903 284 L HN 0.147 nan 8.230 nan 0.000 0.435 285 K N 0.504 120.859 120.400 -0.075 0.000 2.103 285 K HA -0.225 4.093 4.320 -0.003 0.000 0.204 285 K C 2.030 178.555 176.600 -0.125 0.000 1.052 285 K CA 1.255 57.495 56.287 -0.077 0.000 0.945 285 K CB 0.081 32.560 32.500 -0.036 0.000 0.722 285 K HN 0.236 nan 8.250 nan 0.000 0.443 286 E N 0.091 120.188 120.200 -0.171 0.000 2.058 286 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 286 E C 1.737 178.168 176.600 -0.282 0.000 0.997 286 E CA 1.322 57.584 56.400 -0.228 0.000 0.801 286 E CB -0.157 29.375 29.700 -0.280 0.000 0.746 286 E HN 0.430 nan 8.360 nan 0.000 0.450 287 A N 1.077 123.694 122.820 -0.339 0.000 1.902 287 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 287 A C 2.420 179.839 177.584 -0.276 0.000 1.181 287 A CA 1.916 53.759 52.037 -0.322 0.000 0.623 287 A CB -0.912 17.916 19.000 -0.288 0.000 0.818 287 A HN 0.435 nan 8.150 nan 0.000 0.443 288 A N -0.589 122.110 122.820 -0.201 0.000 1.883 288 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 288 A C 2.237 179.730 177.584 -0.152 0.000 1.186 288 A CA 1.899 53.844 52.037 -0.153 0.000 0.624 288 A CB -0.991 17.958 19.000 -0.085 0.000 0.822 288 A HN 0.419 nan 8.150 nan 0.000 0.444 289 V N 0.190 120.017 119.914 -0.144 0.000 2.343 289 V HA -0.309 3.809 4.120 -0.003 0.000 0.247 289 V C 2.635 178.583 176.094 -0.242 0.000 1.051 289 V CA 2.102 64.319 62.300 -0.138 0.000 1.036 289 V CB -0.719 31.015 31.823 -0.149 0.000 0.654 289 V HN 0.565 nan 8.190 nan 0.000 0.451 290 M N -0.587 118.835 119.600 -0.297 0.000 2.202 290 M HA -0.215 4.263 4.480 -0.003 0.000 0.262 290 M C 2.156 178.215 176.300 -0.401 0.000 1.063 290 M CA 1.690 56.786 55.300 -0.340 0.000 1.097 290 M CB -0.650 31.742 32.600 -0.347 0.000 1.382 290 M HN 0.290 nan 8.290 nan 0.000 0.413 291 K N 0.440 120.548 120.400 -0.487 0.000 2.280 291 K HA -0.144 4.174 4.320 -0.003 0.000 0.202 291 K C 1.440 177.965 176.600 -0.125 0.000 1.047 291 K CA 1.040 56.960 56.287 -0.612 0.000 0.942 291 K CB -0.068 32.094 32.500 -0.565 0.000 0.739 291 K HN 0.504 nan 8.250 nan 0.000 0.457 292 E N 0.168 120.331 120.200 -0.062 0.000 2.447 292 E HA 0.031 4.379 4.350 -0.003 0.000 0.195 292 E C 0.026 176.694 176.600 0.113 0.000 1.028 292 E CA 0.071 56.520 56.400 0.081 0.000 0.876 292 E CB 0.413 30.200 29.700 0.145 0.000 0.885 292 E HN 0.106 nan 8.360 nan 0.000 0.500 293 I N 1.994 122.566 120.570 0.003 0.000 2.325 293 I HA 0.204 4.372 4.170 -0.003 0.000 0.291 293 I C -0.010 176.127 176.117 0.033 0.000 1.019 293 I CA -0.064 61.265 61.300 0.048 0.000 1.302 293 I CB 0.873 38.798 38.000 -0.125 0.000 1.401 293 I HN -0.118 nan 8.210 nan 0.000 0.485 294 K N 6.719 127.141 120.400 0.038 0.000 2.716 294 K HA 0.330 4.648 4.320 -0.003 0.000 0.249 294 K C -1.456 174.967 176.600 -0.296 0.000 1.004 294 K CA -0.438 55.815 56.287 -0.056 0.000 0.968 294 K CB 1.190 33.725 32.500 0.059 0.000 1.214 294 K HN 0.715 nan 8.250 nan 0.000 0.476 295 H N 4.065 122.862 119.070 -0.455 0.000 3.085 295 H HA 0.214 4.767 4.556 -0.004 0.000 0.356 295 H C -2.417 172.719 175.328 -0.320 0.000 1.178 295 H CA -1.381 54.337 56.048 -0.550 0.000 1.214 295 H CB 2.415 31.604 29.762 -0.955 0.000 1.881 295 H HN 0.302 nan 8.280 nan 0.000 0.538 296 P HA -0.030 nan 4.420 nan 0.000 0.222 296 P C -0.076 177.139 177.300 -0.141 0.000 1.147 296 P CA 1.088 64.007 63.100 -0.302 0.000 0.790 296 P CB 0.320 31.813 31.700 -0.345 0.000 0.780 297 N N -1.124 117.625 118.700 0.081 0.000 2.338 297 N HA 0.244 4.982 4.740 -0.003 0.000 0.251 297 N C -0.397 175.073 175.510 -0.066 0.000 1.199 297 N CA -0.103 52.951 53.050 0.007 0.000 0.879 297 N CB 0.275 38.763 38.487 0.001 0.000 1.159 297 N HN 0.066 nan 8.380 nan 0.000 0.514 298 L N 0.675 121.853 121.223 -0.076 0.000 2.365 298 L HA 0.493 4.831 4.340 -0.003 0.000 0.273 298 L C -0.166 176.616 176.870 -0.147 0.000 1.000 298 L CA -1.238 53.508 54.840 -0.156 0.000 0.819 298 L CB 2.226 44.170 42.059 -0.191 0.000 1.284 298 L HN -0.138 nan 8.230 nan 0.000 0.418 299 V N 2.346 122.161 119.914 -0.164 0.000 2.584 299 V HA -0.094 4.024 4.120 -0.003 0.000 0.303 299 V C 0.282 176.306 176.094 -0.117 0.000 1.035 299 V CA 0.216 62.432 62.300 -0.140 0.000 1.172 299 V CB 0.817 32.549 31.823 -0.152 0.000 0.896 299 V HN 0.727 nan 8.190 nan 0.000 0.486 300 Q N 4.285 124.038 119.800 -0.077 0.000 2.274 300 Q HA 0.422 4.760 4.340 -0.003 0.000 0.256 300 Q C -0.756 175.236 176.000 -0.013 0.000 0.927 300 Q CA -0.463 55.315 55.803 -0.043 0.000 0.939 300 Q CB 1.373 30.104 28.738 -0.012 0.000 1.201 300 Q HN 0.660 nan 8.270 nan 0.000 0.426 301 L N 4.781 125.968 121.223 -0.059 0.000 2.490 301 L HA 0.053 4.391 4.340 -0.003 0.000 0.274 301 L C -0.262 176.711 176.870 0.172 0.000 1.201 301 L CA 0.914 55.707 54.840 -0.078 0.000 0.869 301 L CB 0.364 42.178 42.059 -0.408 0.000 1.123 301 L HN 0.992 nan 8.230 nan 0.000 0.484 302 L N 3.839 125.205 121.223 0.239 0.000 2.577 302 L HA 0.509 4.847 4.340 -0.003 0.000 0.225 302 L C 0.869 178.060 176.870 0.535 0.000 1.053 302 L CA 0.353 55.456 54.840 0.439 0.000 0.866 302 L CB 0.126 42.456 42.059 0.452 0.000 1.132 302 L HN 0.820 nan 8.230 nan 0.000 0.486 303 G N -0.144 108.861 108.800 0.341 0.000 2.356 303 G HA2 0.465 4.423 3.960 -0.003 0.000 0.294 303 G HA3 0.465 4.423 3.960 -0.003 0.000 0.294 303 G C -1.909 173.076 174.900 0.142 0.000 1.423 303 G CA 0.044 45.332 45.100 0.314 0.000 0.806 303 G HN -0.107 nan 8.290 nan 0.000 0.527 304 V N -3.727 116.277 119.914 0.150 0.000 3.114 304 V HA 0.814 4.932 4.120 -0.003 0.000 0.308 304 V C -0.660 175.513 176.094 0.133 0.000 1.168 304 V CA -1.129 61.243 62.300 0.120 0.000 1.015 304 V CB 1.499 33.355 31.823 0.056 0.000 1.050 304 V HN 1.279 nan 8.190 nan 0.000 0.433 305 C N 2.594 121.996 119.300 0.170 0.000 2.321 305 C HA 0.742 5.200 4.460 -0.003 0.000 0.323 305 C C 1.050 176.173 174.990 0.221 0.000 1.191 305 C CA 0.354 59.442 59.018 0.117 0.000 1.455 305 C CB 0.089 27.811 27.740 -0.029 0.000 2.083 305 C HN 1.136 nan 8.230 nan 0.000 0.442 306 T N -1.569 113.090 114.554 0.175 0.000 3.275 306 T HA 0.070 4.418 4.350 -0.003 0.000 0.298 306 T C 1.295 176.087 174.700 0.154 0.000 0.988 306 T CA -0.224 61.948 62.100 0.121 0.000 0.936 306 T CB -0.010 68.823 68.868 -0.060 0.000 1.159 306 T HN 0.373 nan 8.240 nan 0.000 0.519 307 R N 1.032 121.657 120.500 0.208 0.000 2.057 307 R HA 0.563 4.900 4.340 -0.003 0.000 0.224 307 R C 1.275 177.722 176.300 0.245 0.000 1.136 307 R CA 1.534 57.733 56.100 0.164 0.000 0.968 307 R CB -0.752 29.598 30.300 0.084 0.000 0.863 307 R HN 0.912 nan 8.270 nan 0.000 0.433 308 E N 0.725 121.045 120.200 0.201 0.000 2.383 308 E HA 0.606 4.954 4.350 -0.003 0.000 0.275 308 E C -3.028 173.373 176.600 -0.332 0.000 0.918 308 E CA -2.445 53.972 56.400 0.028 0.000 0.764 308 E CB 1.482 31.152 29.700 -0.050 0.000 1.252 308 E HN 0.144 nan 8.360 nan 0.000 0.449 309 P HA 0.312 nan 4.420 nan 0.000 0.272 309 P C -2.298 174.688 177.300 -0.523 0.000 1.223 309 P CA -0.906 61.572 63.100 -1.037 0.000 0.784 309 P CB -0.045 31.132 31.700 -0.871 0.000 0.923 310 P HA 0.213 nan 4.420 nan 0.000 0.280 310 P C -0.782 176.247 177.300 -0.451 0.000 1.244 310 P CA -0.031 62.779 63.100 -0.484 0.000 0.784 310 P CB 0.426 31.979 31.700 -0.245 0.000 0.913 311 F N 1.768 121.606 119.950 -0.188 0.000 2.389 311 F HA 0.341 4.865 4.527 -0.004 0.000 0.337 311 F C 0.786 176.710 175.800 0.207 0.000 1.112 311 F CA -0.318 57.640 58.000 -0.070 0.000 1.192 311 F CB 0.751 39.710 39.000 -0.067 0.000 1.185 311 F HN 0.241 nan 8.300 nan 0.000 0.552 312 Y N 2.297 122.815 120.300 0.363 0.000 2.499 312 Y HA 0.597 5.146 4.550 -0.002 0.000 0.347 312 Y C -0.354 175.721 175.900 0.292 0.000 0.987 312 Y CA -1.357 56.929 58.100 0.310 0.000 1.044 312 Y CB 2.424 40.956 38.460 0.120 0.000 1.245 312 Y HN 0.241 nan 8.280 nan 0.000 0.461 313 I N 4.725 125.511 120.570 0.360 0.000 2.410 313 I HA 0.356 4.523 4.170 -0.003 0.000 0.286 313 I C -0.952 175.200 176.117 0.058 0.000 1.009 313 I CA -0.555 60.800 61.300 0.092 0.000 1.111 313 I CB 1.706 39.634 38.000 -0.121 0.000 1.262 313 I HN 0.385 nan 8.210 nan 0.000 0.443 314 I N 5.971 126.566 120.570 0.042 0.000 2.362 314 I HA 0.396 4.564 4.170 -0.003 0.000 0.289 314 I C 0.410 176.563 176.117 0.060 0.000 0.994 314 I CA -0.126 61.194 61.300 0.033 0.000 1.158 314 I CB 1.855 39.853 38.000 -0.002 0.000 1.315 314 I HN 0.597 nan 8.210 nan 0.000 0.451 315 T N 1.398 115.993 114.554 0.069 0.000 2.888 315 T HA 0.490 4.838 4.350 -0.003 0.000 0.288 315 T C -0.357 174.415 174.700 0.121 0.000 1.063 315 T CA -0.999 61.145 62.100 0.074 0.000 1.010 315 T CB 1.477 70.353 68.868 0.015 0.000 1.214 315 T HN 0.630 nan 8.240 nan 0.000 0.533 316 E N 0.431 120.689 120.200 0.097 0.000 2.418 316 E HA 0.249 4.596 4.350 -0.003 0.000 0.261 316 E C -1.169 175.518 176.600 0.144 0.000 1.070 316 E CA -0.742 55.724 56.400 0.110 0.000 0.931 316 E CB 0.264 29.990 29.700 0.043 0.000 0.954 316 E HN 0.499 nan 8.360 nan 0.000 0.439 317 F N 2.786 122.739 119.950 0.006 0.000 2.415 317 F HA 0.298 4.820 4.527 -0.009 0.000 0.348 317 F C -0.636 175.154 175.800 -0.016 0.000 1.119 317 F CA -1.256 56.743 58.000 -0.001 0.000 1.069 317 F CB 1.186 40.200 39.000 0.023 0.000 1.124 317 F HN 0.364 nan 8.300 nan 0.000 0.472 318 M N 5.802 125.022 119.600 -0.633 0.000 2.113 318 M HA 0.156 4.634 4.480 -0.003 0.000 0.352 318 M C 1.307 177.073 176.300 -0.891 0.000 1.170 318 M CA -0.234 54.723 55.300 -0.572 0.000 1.053 318 M CB 0.866 33.232 32.600 -0.390 0.000 1.601 318 M HN 0.767 nan 8.290 nan 0.000 0.459 319 T N 0.074 114.358 114.554 -0.450 0.000 2.951 319 T HA -0.105 4.243 4.350 -0.003 0.000 0.268 319 T C 1.269 176.084 174.700 0.193 0.000 1.073 319 T CA 1.248 63.287 62.100 -0.102 0.000 1.134 319 T CB -0.174 68.862 68.868 0.279 0.000 0.884 319 T HN 0.509 nan 8.240 nan 0.000 0.479 320 Y N 2.076 122.269 120.300 -0.180 0.000 2.476 320 Y HA 0.469 5.033 4.550 0.024 0.000 0.283 320 Y C 2.005 177.897 175.900 -0.014 0.000 1.109 320 Y CA -0.333 57.741 58.100 -0.044 0.000 1.246 320 Y CB -0.363 38.061 38.460 -0.060 0.000 1.068 320 Y HN 0.607 nan 8.280 nan 0.000 0.552 321 G N 0.433 109.259 108.800 0.043 0.000 2.416 321 G HA2 -0.218 3.739 3.960 -0.003 0.000 0.203 321 G HA3 -0.218 3.739 3.960 -0.003 0.000 0.203 321 G C -0.706 174.218 174.900 0.040 0.000 1.227 321 G CA -0.534 44.590 45.100 0.040 0.000 1.041 321 G HN 0.490 nan 8.290 nan 0.000 0.546 322 N N -0.115 118.652 118.700 0.112 0.000 2.493 322 N HA 0.543 5.281 4.740 -0.003 0.000 0.275 322 N C 1.164 176.753 175.510 0.132 0.000 1.186 322 N CA -0.107 53.010 53.050 0.111 0.000 0.978 322 N CB 1.286 39.894 38.487 0.202 0.000 1.184 322 N HN 1.000 nan 8.380 nan 0.000 0.487 323 L N 0.464 121.744 121.223 0.094 0.000 2.201 323 L HA 0.100 4.438 4.340 -0.003 0.000 0.212 323 L C 1.617 178.600 176.870 0.187 0.000 1.105 323 L CA 1.142 56.058 54.840 0.127 0.000 0.775 323 L CB -0.893 41.193 42.059 0.045 0.000 0.913 323 L HN 0.762 nan 8.230 nan 0.000 0.440 324 L N -0.479 120.843 121.223 0.164 0.000 1.994 324 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 324 L C 2.073 179.048 176.870 0.175 0.000 1.071 324 L CA 1.945 56.888 54.840 0.171 0.000 0.745 324 L CB -0.968 41.189 42.059 0.163 0.000 0.892 324 L HN 0.287 nan 8.230 nan 0.000 0.431 325 D N -1.659 118.846 120.400 0.175 0.000 2.144 325 D HA -0.247 4.391 4.640 -0.003 0.000 0.199 325 D C 2.027 178.439 176.300 0.187 0.000 0.984 325 D CA 1.469 55.565 54.000 0.160 0.000 0.834 325 D CB -0.308 40.582 40.800 0.150 0.000 0.955 325 D HN 0.445 nan 8.370 nan 0.000 0.465 326 Y N 1.560 121.923 120.300 0.105 0.000 2.097 326 Y HA -0.205 4.342 4.550 -0.005 0.000 0.282 326 Y C 2.312 178.292 175.900 0.134 0.000 1.152 326 Y CA 1.412 59.585 58.100 0.123 0.000 1.136 326 Y CB -0.486 38.060 38.460 0.143 0.000 0.975 326 Y HN -0.104 nan 8.280 nan 0.000 0.498 327 L N -0.283 121.068 121.223 0.214 0.000 2.042 327 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 327 L C 2.588 179.550 176.870 0.154 0.000 1.076 327 L CA 1.763 56.704 54.840 0.168 0.000 0.749 327 L CB -0.533 41.613 42.059 0.144 0.000 0.893 327 L HN 0.146 nan 8.230 nan 0.000 0.432 328 R N -0.050 120.523 120.500 0.121 0.000 2.096 328 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 328 R C 1.716 178.034 176.300 0.030 0.000 1.127 328 R CA 1.326 57.478 56.100 0.087 0.000 0.968 328 R CB -0.146 30.208 30.300 0.090 0.000 0.861 328 R HN 0.457 nan 8.270 nan 0.000 0.440 329 E N -0.123 120.078 120.200 0.003 0.000 2.481 329 E HA 0.016 4.364 4.350 -0.003 0.000 0.198 329 E C 0.448 176.993 176.600 -0.092 0.000 1.027 329 E CA -0.231 56.148 56.400 -0.034 0.000 0.900 329 E CB 0.359 30.049 29.700 -0.017 0.000 0.993 329 E HN 0.363 nan 8.360 nan 0.000 0.482 330 C N 0.070 119.286 119.300 -0.138 0.000 2.580 330 C HA 0.253 4.711 4.460 -0.003 0.000 0.371 330 C C 0.650 175.572 174.990 -0.113 0.000 1.308 330 C CA -1.041 57.859 59.018 -0.197 0.000 2.428 330 C CB -0.069 27.494 27.740 -0.294 0.000 2.529 330 C HN 0.309 nan 8.230 nan 0.000 0.657 331 N N 0.999 119.650 118.700 -0.082 0.000 2.415 331 N HA 0.222 4.960 4.740 -0.003 0.000 0.246 331 N C 1.140 176.623 175.510 -0.046 0.000 1.078 331 N CA -0.614 52.404 53.050 -0.054 0.000 0.942 331 N CB 0.415 38.893 38.487 -0.016 0.000 1.140 331 N HN 0.643 nan 8.380 nan 0.000 0.501 332 R N 1.601 122.035 120.500 -0.110 0.000 2.241 332 R HA -0.099 4.239 4.340 -0.003 0.000 0.224 332 R C 1.368 177.647 176.300 -0.035 0.000 1.101 332 R CA 0.758 56.782 56.100 -0.126 0.000 0.995 332 R CB 0.042 30.114 30.300 -0.381 0.000 0.870 332 R HN 0.699 nan 8.270 nan 0.000 0.463 333 Q N 0.792 120.576 119.800 -0.027 0.000 2.224 333 Q HA -0.129 4.209 4.340 -0.003 0.000 0.203 333 Q C 1.517 177.539 176.000 0.036 0.000 0.970 333 Q CA 1.404 57.209 55.803 0.003 0.000 0.865 333 Q CB 0.158 28.896 28.738 -0.001 0.000 0.922 333 Q HN 0.550 nan 8.270 nan 0.000 0.445 334 E N -0.263 119.970 120.200 0.055 0.000 2.057 334 E HA 0.001 4.349 4.350 -0.003 0.000 0.190 334 E C 0.333 176.983 176.600 0.083 0.000 0.969 334 E CA 0.334 56.801 56.400 0.111 0.000 0.812 334 E CB 0.463 30.266 29.700 0.171 0.000 0.777 334 E HN -0.051 nan 8.360 nan 0.000 0.455 335 V N 4.468 124.424 119.914 0.069 0.000 2.153 335 V HA 0.033 4.151 4.120 -0.003 0.000 0.250 335 V C -0.133 176.041 176.094 0.134 0.000 1.334 335 V CA -0.484 61.834 62.300 0.030 0.000 1.249 335 V CB -1.189 30.696 31.823 0.104 0.000 1.371 335 V HN 0.271 nan 8.190 nan 0.000 0.498 336 N N 3.171 121.913 118.700 0.071 0.000 2.643 336 N HA 0.491 5.229 4.740 -0.003 0.000 0.305 336 N C 1.341 176.910 175.510 0.099 0.000 1.283 336 N CA -0.174 52.941 53.050 0.108 0.000 0.946 336 N CB 0.771 39.298 38.487 0.066 0.000 1.149 336 N HN 0.148 nan 8.380 nan 0.000 0.600 337 A N -0.189 122.687 122.820 0.094 0.000 1.908 337 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 337 A C 2.140 179.783 177.584 0.098 0.000 1.181 337 A CA 2.017 54.103 52.037 0.083 0.000 0.627 337 A CB -1.224 17.818 19.000 0.071 0.000 0.818 337 A HN 0.415 nan 8.150 nan 0.000 0.445 338 V N -0.487 119.491 119.914 0.107 0.000 2.343 338 V HA -0.228 3.890 4.120 -0.003 0.000 0.247 338 V C 2.567 178.796 176.094 0.225 0.000 1.051 338 V CA 1.991 64.395 62.300 0.174 0.000 1.036 338 V CB -0.646 31.253 31.823 0.126 0.000 0.654 338 V HN 0.390 nan 8.190 nan 0.000 0.451 339 V N -0.165 119.815 119.914 0.111 0.000 2.427 339 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 339 V C 2.268 178.391 176.094 0.048 0.000 1.051 339 V CA 1.751 64.084 62.300 0.055 0.000 1.048 339 V CB -0.518 31.193 31.823 -0.187 0.000 0.666 339 V HN 0.455 nan 8.190 nan 0.000 0.456 340 L N -0.820 120.408 121.223 0.008 0.000 2.083 340 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 340 L C 2.402 179.264 176.870 -0.014 0.000 1.083 340 L CA 1.457 56.262 54.840 -0.058 0.000 0.752 340 L CB -0.589 41.402 42.059 -0.114 0.000 0.899 340 L HN 0.310 nan 8.230 nan 0.000 0.433 341 L N -1.565 119.722 121.223 0.107 0.000 2.056 341 L HA -0.253 4.085 4.340 -0.003 0.000 0.207 341 L C 2.684 179.578 176.870 0.039 0.000 1.078 341 L CA 1.131 56.086 54.840 0.192 0.000 0.749 341 L CB -0.659 41.620 42.059 0.366 0.000 0.901 341 L HN 0.186 nan 8.230 nan 0.000 0.433 342 Y N 0.840 121.014 120.300 -0.211 0.000 2.128 342 Y HA -0.308 4.238 4.550 -0.007 0.000 0.284 342 Y C 2.549 178.237 175.900 -0.352 0.000 1.154 342 Y CA 1.601 59.334 58.100 -0.612 0.000 1.149 342 Y CB -0.345 37.837 38.460 -0.463 0.000 0.976 342 Y HN 0.069 nan 8.280 nan 0.000 0.505 343 M N -0.506 118.934 119.600 -0.267 0.000 2.080 343 M HA -0.215 4.263 4.480 -0.003 0.000 0.260 343 M C 2.479 178.592 176.300 -0.311 0.000 1.068 343 M CA 1.928 57.041 55.300 -0.312 0.000 1.109 343 M CB -0.669 31.823 32.600 -0.180 0.000 1.342 343 M HN 0.351 nan 8.290 nan 0.000 0.405 344 A N -0.147 122.472 122.820 -0.336 0.000 1.933 344 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 344 A C 2.202 179.527 177.584 -0.431 0.000 1.175 344 A CA 2.161 53.895 52.037 -0.505 0.000 0.628 344 A CB -1.131 17.257 19.000 -1.020 0.000 0.814 344 A HN 0.480 nan 8.150 nan 0.000 0.444 345 T N -0.018 114.347 114.554 -0.316 0.000 2.746 345 T HA -0.170 4.177 4.350 -0.003 0.000 0.267 345 T C 2.067 176.736 174.700 -0.052 0.000 1.039 345 T CA 1.704 63.743 62.100 -0.103 0.000 1.142 345 T CB -0.244 68.562 68.868 -0.104 0.000 0.866 345 T HN 0.618 nan 8.240 nan 0.000 0.444 346 Q N 0.130 119.789 119.800 -0.236 0.000 2.084 346 Q HA 0.002 4.340 4.340 -0.003 0.000 0.202 346 Q C 2.364 178.279 176.000 -0.140 0.000 0.978 346 Q CA 1.215 56.886 55.803 -0.220 0.000 0.844 346 Q CB -0.314 28.178 28.738 -0.410 0.000 0.898 346 Q HN 0.516 nan 8.270 nan 0.000 0.426 347 I N 0.631 121.120 120.570 -0.136 0.000 2.252 347 I HA -0.257 3.910 4.170 -0.003 0.000 0.245 347 I C 2.584 178.635 176.117 -0.111 0.000 1.102 347 I CA 1.249 62.495 61.300 -0.090 0.000 1.385 347 I CB -0.346 37.663 38.000 0.015 0.000 1.064 347 I HN 0.211 nan 8.210 nan 0.000 0.414 348 S N -0.616 115.054 115.700 -0.050 0.000 2.399 348 S HA -0.196 4.272 4.470 -0.003 0.000 0.231 348 S C 2.130 176.652 174.600 -0.130 0.000 1.022 348 S CA 1.472 59.576 58.200 -0.159 0.000 0.983 348 S CB -0.540 62.651 63.200 -0.015 0.000 0.803 348 S HN 0.404 nan 8.310 nan 0.000 0.480 349 S N 1.968 117.628 115.700 -0.066 0.000 2.356 349 S HA 0.022 4.490 4.470 -0.003 0.000 0.223 349 S C 2.198 176.561 174.600 -0.394 0.000 1.032 349 S CA 1.234 59.279 58.200 -0.258 0.000 1.005 349 S CB -0.999 62.154 63.200 -0.079 0.000 0.867 349 S HN 0.800 nan 8.310 nan 0.000 0.449 350 A N 1.899 124.456 122.820 -0.439 0.000 1.908 350 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 350 A C 2.243 179.524 177.584 -0.505 0.000 1.181 350 A CA 1.849 53.492 52.037 -0.658 0.000 0.627 350 A CB -0.601 18.155 19.000 -0.406 0.000 0.818 350 A HN 0.557 nan 8.150 nan 0.000 0.445 351 M N -0.790 118.475 119.600 -0.559 0.000 2.254 351 M HA -0.066 4.412 4.480 -0.003 0.000 0.265 351 M C 1.968 177.910 176.300 -0.596 0.000 1.066 351 M CA 1.491 56.285 55.300 -0.843 0.000 1.123 351 M CB -1.347 30.191 32.600 -1.769 0.000 1.388 351 M HN 0.705 nan 8.290 nan 0.000 0.425 352 E N -0.329 119.663 120.200 -0.346 0.000 2.110 352 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 352 E C 2.039 178.594 176.600 -0.074 0.000 0.988 352 E CA 1.179 57.524 56.400 -0.092 0.000 0.804 352 E CB -0.167 29.490 29.700 -0.072 0.000 0.745 352 E HN 0.517 nan 8.360 nan 0.000 0.458 353 Y N 1.012 121.146 120.300 -0.276 0.000 2.163 353 Y HA -0.151 4.398 4.550 -0.002 0.000 0.288 353 Y C 1.944 177.783 175.900 -0.101 0.000 1.136 353 Y CA 1.527 59.511 58.100 -0.193 0.000 1.147 353 Y CB -0.139 38.110 38.460 -0.352 0.000 0.987 353 Y HN 0.007 nan 8.280 nan 0.000 0.509 354 L N 0.277 121.462 121.223 -0.063 0.000 2.083 354 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 354 L C 2.541 179.405 176.870 -0.011 0.000 1.083 354 L CA 1.909 56.743 54.840 -0.010 0.000 0.752 354 L CB -0.636 41.417 42.059 -0.010 0.000 0.899 354 L HN 0.356 nan 8.230 nan 0.000 0.433 355 E N 0.857 121.042 120.200 -0.024 0.000 2.051 355 E HA -0.298 4.050 4.350 -0.003 0.000 0.192 355 E C 2.250 178.834 176.600 -0.028 0.000 0.991 355 E CA 1.497 57.920 56.400 0.038 0.000 0.799 355 E CB 0.050 29.828 29.700 0.130 0.000 0.748 355 E HN 0.293 nan 8.360 nan 0.000 0.449 356 K N 0.107 120.464 120.400 -0.073 0.000 2.097 356 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 356 K C 1.366 177.870 176.600 -0.159 0.000 1.049 356 K CA 1.123 57.349 56.287 -0.102 0.000 0.933 356 K CB 0.196 32.632 32.500 -0.106 0.000 0.717 356 K HN -0.084 nan 8.250 nan 0.000 0.442 357 K N 1.260 121.524 120.400 -0.227 0.000 2.437 357 K HA 0.057 4.375 4.320 -0.003 0.000 0.198 357 K C -0.242 176.148 176.600 -0.350 0.000 1.024 357 K CA 0.051 56.186 56.287 -0.253 0.000 1.148 357 K CB 0.033 32.375 32.500 -0.264 0.000 0.860 357 K HN 0.247 nan 8.250 nan 0.000 0.515 358 N N 0.564 119.112 118.700 -0.254 0.000 2.738 358 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 358 N C -0.982 174.236 175.510 -0.487 0.000 1.047 358 N CA 0.913 53.782 53.050 -0.301 0.000 0.707 358 N CB -1.696 36.608 38.487 -0.304 0.000 0.937 358 N HN 0.151 nan 8.380 nan 0.000 0.545 359 F N 0.067 119.974 119.950 -0.071 0.000 2.577 359 F HA 0.684 5.209 4.527 -0.002 0.000 0.318 359 F C 0.980 176.757 175.800 -0.038 0.000 1.065 359 F CA -1.193 56.767 58.000 -0.067 0.000 0.929 359 F CB 1.545 40.494 39.000 -0.085 0.000 1.237 359 F HN -0.010 nan 8.300 nan 0.000 0.468 360 I N -1.299 119.373 120.570 0.171 0.000 2.846 360 I HA 0.468 4.636 4.170 -0.003 0.000 0.307 360 I C -0.068 176.089 176.117 0.066 0.000 1.053 360 I CA -0.576 60.795 61.300 0.117 0.000 1.050 360 I CB 2.137 40.190 38.000 0.087 0.000 1.239 360 I HN 0.673 nan 8.210 nan 0.000 0.439 361 H N 3.364 122.431 119.070 -0.004 0.000 2.393 361 H HA 0.284 4.838 4.556 -0.004 0.000 0.307 361 H C 0.733 176.028 175.328 -0.055 0.000 1.038 361 H CA 1.245 57.261 56.048 -0.052 0.000 1.351 361 H CB 0.610 30.340 29.762 -0.053 0.000 1.464 361 H HN 0.810 nan 8.280 nan 0.000 0.575 362 R N -0.423 120.191 120.500 0.191 0.000 3.922 362 R HA -0.164 4.174 4.340 -0.003 0.000 0.447 362 R C -0.565 175.852 176.300 0.195 0.000 1.035 362 R CA 1.262 57.414 56.100 0.087 0.000 1.289 362 R CB -1.484 28.648 30.300 -0.280 0.000 1.906 362 R HN 0.308 nan 8.270 nan 0.000 0.540 363 D N 0.350 121.007 120.400 0.429 0.000 2.992 363 D HA 0.149 4.787 4.640 -0.003 0.000 0.372 363 D C -1.041 175.419 176.300 0.267 0.000 1.374 363 D CA -0.413 53.782 54.000 0.326 0.000 0.769 363 D CB 0.300 41.258 40.800 0.263 0.000 1.215 363 D HN 0.020 nan 8.370 nan 0.000 0.473 364 L N 1.614 122.920 121.223 0.138 0.000 2.410 364 L HA 0.622 4.960 4.340 -0.003 0.000 0.273 364 L C -0.397 176.503 176.870 0.050 0.000 1.144 364 L CA 0.390 55.172 54.840 -0.097 0.000 0.863 364 L CB 0.453 42.486 42.059 -0.043 0.000 1.140 364 L HN 0.228 nan 8.230 nan 0.000 0.463 365 A N 3.799 126.602 122.820 -0.029 0.000 2.567 365 A HA 0.651 4.969 4.320 -0.003 0.000 0.291 365 A C 0.370 177.966 177.584 0.021 0.000 1.048 365 A CA -0.152 51.862 52.037 -0.038 0.000 0.661 365 A CB 0.052 18.686 19.000 -0.609 0.000 1.288 365 A HN 1.037 nan 8.150 nan 0.000 0.424 366 A N 0.579 123.476 122.820 0.128 0.000 1.972 366 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 366 A C 1.911 179.546 177.584 0.084 0.000 1.169 366 A CA 2.006 54.106 52.037 0.105 0.000 0.635 366 A CB -0.634 18.466 19.000 0.166 0.000 0.810 366 A HN 1.159 nan 8.150 nan 0.000 0.446 367 R N -0.764 119.775 120.500 0.065 0.000 2.241 367 R HA -0.032 4.306 4.340 -0.003 0.000 0.224 367 R C 0.250 176.675 176.300 0.208 0.000 1.101 367 R CA 1.533 57.699 56.100 0.110 0.000 0.995 367 R CB -0.417 29.896 30.300 0.021 0.000 0.870 367 R HN 0.336 nan 8.270 nan 0.000 0.463 368 N N 0.023 118.801 118.700 0.129 0.000 2.238 368 N HA 0.123 4.861 4.740 -0.003 0.000 0.222 368 N C -0.934 174.561 175.510 -0.026 0.000 1.133 368 N CA -0.121 53.016 53.050 0.146 0.000 0.854 368 N CB 0.664 39.258 38.487 0.177 0.000 1.041 368 N HN 0.142 nan 8.380 nan 0.000 0.510 369 C N 1.162 120.444 119.300 -0.030 0.000 2.382 369 C HA 0.584 5.042 4.460 -0.003 0.000 0.327 369 C C 0.319 175.256 174.990 -0.089 0.000 1.250 369 C CA -0.922 58.040 59.018 -0.093 0.000 1.707 369 C CB 0.586 28.273 27.740 -0.088 0.000 2.272 369 C HN 0.193 nan 8.230 nan 0.000 0.506 370 L N 2.914 124.048 121.223 -0.148 0.000 2.334 370 L HA 0.820 5.158 4.340 -0.003 0.000 0.273 370 L C -0.579 176.162 176.870 -0.214 0.000 1.013 370 L CA -0.547 54.191 54.840 -0.170 0.000 0.816 370 L CB 1.595 43.525 42.059 -0.213 0.000 1.278 370 L HN 0.351 nan 8.230 nan 0.000 0.431 371 V N 0.842 120.616 119.914 -0.235 0.000 2.680 371 V HA 0.794 4.912 4.120 -0.003 0.000 0.309 371 V C 0.341 176.193 176.094 -0.404 0.000 1.052 371 V CA -0.416 61.672 62.300 -0.355 0.000 0.908 371 V CB 1.667 33.183 31.823 -0.512 0.000 1.001 371 V HN 0.910 nan 8.190 nan 0.000 0.431 372 G N 1.984 110.459 108.800 -0.541 0.000 3.175 372 G HA2 0.653 4.611 3.960 -0.003 0.000 0.255 372 G HA3 0.653 4.611 3.960 -0.003 0.000 0.255 372 G C -0.819 173.437 174.900 -1.074 0.000 1.352 372 G CA -0.633 44.055 45.100 -0.687 0.000 1.037 372 G HN 0.610 nan 8.290 nan 0.000 0.556 373 E N 0.646 120.341 120.200 -0.841 0.000 2.418 373 E HA 0.162 4.510 4.350 -0.003 0.000 0.261 373 E C 0.153 176.519 176.600 -0.389 0.000 1.070 373 E CA 0.240 56.268 56.400 -0.621 0.000 0.931 373 E CB 0.221 29.769 29.700 -0.254 0.000 0.954 373 E HN 0.417 nan 8.360 nan 0.000 0.439 374 N N 2.990 121.482 118.700 -0.346 0.000 2.747 374 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 374 N C -0.828 174.543 175.510 -0.231 0.000 1.107 374 N CA 1.126 53.972 53.050 -0.340 0.000 0.707 374 N CB -1.418 36.993 38.487 -0.126 0.000 1.054 374 N HN 0.683 nan 8.380 nan 0.000 0.555 375 H N -4.125 114.947 119.070 0.003 0.000 2.958 375 H HA -0.208 4.344 4.556 -0.005 0.000 0.274 375 H C 0.577 175.847 175.328 -0.096 0.000 1.184 375 H CA 1.024 57.073 56.048 0.002 0.000 1.143 375 H CB -1.712 28.192 29.762 0.236 0.000 1.297 375 H HN 0.442 nan 8.280 nan 0.000 0.356 376 L N 1.210 122.363 121.223 -0.117 0.000 2.462 376 L HA 0.318 4.656 4.340 -0.003 0.000 0.272 376 L C 0.042 176.746 176.870 -0.277 0.000 1.166 376 L CA 0.114 54.839 54.840 -0.192 0.000 0.880 376 L CB 0.758 42.705 42.059 -0.187 0.000 1.142 376 L HN 0.078 nan 8.230 nan 0.000 0.473 377 V N 5.739 125.479 119.914 -0.290 0.000 2.604 377 V HA 0.562 4.680 4.120 -0.003 0.000 0.305 377 V C -0.282 175.674 176.094 -0.231 0.000 1.043 377 V CA -0.882 61.258 62.300 -0.267 0.000 0.888 377 V CB 1.865 33.530 31.823 -0.263 0.000 0.995 377 V HN 0.739 nan 8.190 nan 0.000 0.429 378 K N 2.908 123.182 120.400 -0.210 0.000 2.427 378 K HA 0.643 4.961 4.320 -0.003 0.000 0.252 378 K C -1.307 175.176 176.600 -0.195 0.000 0.931 378 K CA -0.834 55.339 56.287 -0.190 0.000 0.793 378 K CB 2.803 35.195 32.500 -0.180 0.000 1.211 378 K HN 0.397 nan 8.250 nan 0.000 0.426 379 V N 2.403 122.197 119.914 -0.201 0.000 2.555 379 V HA 0.129 4.247 4.120 -0.003 0.000 0.286 379 V C 0.451 176.402 176.094 -0.239 0.000 1.044 379 V CA -0.458 61.709 62.300 -0.221 0.000 1.026 379 V CB 1.000 32.676 31.823 -0.245 0.000 0.981 379 V HN 0.905 nan 8.190 nan 0.000 0.480 380 A N 3.945 126.592 122.820 -0.288 0.000 2.511 380 A HA 0.347 4.665 4.320 -0.003 0.000 0.242 380 A C 0.557 177.817 177.584 -0.541 0.000 1.069 380 A CA -0.101 51.654 52.037 -0.469 0.000 0.763 380 A CB -0.050 18.544 19.000 -0.676 0.000 1.001 380 A HN 1.000 nan 8.150 nan 0.000 0.498 381 D N 0.713 120.807 120.400 -0.510 0.000 2.538 381 D HA 0.192 4.830 4.640 -0.003 0.000 0.231 381 D C -0.102 175.972 176.300 -0.375 0.000 1.229 381 D CA -0.460 53.289 54.000 -0.418 0.000 0.828 381 D CB -0.698 39.921 40.800 -0.301 0.000 1.035 381 D HN 0.344 nan 8.370 nan 0.000 0.495 382 F N -0.083 119.751 119.950 -0.192 0.000 2.490 382 F HA 0.516 5.040 4.527 -0.005 0.000 0.336 382 F C 1.699 177.337 175.800 -0.270 0.000 1.178 382 F CA -0.326 57.553 58.000 -0.202 0.000 1.301 382 F CB 0.107 39.031 39.000 -0.127 0.000 1.175 382 F HN 0.050 nan 8.300 nan 0.000 0.593 383 G N 1.078 109.914 108.800 0.059 0.000 2.189 383 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.267 383 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.267 383 G C 0.072 174.848 174.900 -0.207 0.000 0.975 383 G CA 0.125 45.195 45.100 -0.049 0.000 0.644 383 G HN 0.801 nan 8.290 nan 0.000 0.537 384 L N 0.991 122.057 121.223 -0.262 0.000 2.483 384 L HA 0.413 4.751 4.340 -0.003 0.000 0.276 384 L C 0.638 177.444 176.870 -0.107 0.000 1.213 384 L CA 0.330 55.026 54.840 -0.239 0.000 0.843 384 L CB 0.859 42.713 42.059 -0.342 0.000 1.107 384 L HN 0.176 nan 8.230 nan 0.000 0.487 385 S N 1.763 117.441 115.700 -0.037 0.000 2.513 385 S HA 0.511 4.979 4.470 -0.003 0.000 0.299 385 S C -0.509 174.172 174.600 0.134 0.000 1.087 385 S CA -0.907 57.278 58.200 -0.024 0.000 1.012 385 S CB 1.808 64.842 63.200 -0.277 0.000 1.044 385 S HN 0.450 nan 8.310 nan 0.000 0.485 386 R N 1.281 121.835 120.500 0.090 0.000 2.340 386 R HA 0.583 4.921 4.340 -0.003 0.000 0.300 386 R C -1.132 175.134 176.300 -0.058 0.000 1.069 386 R CA -0.517 55.544 56.100 -0.065 0.000 0.984 386 R CB 0.404 30.645 30.300 -0.099 0.000 1.003 386 R HN 0.378 nan 8.270 nan 0.000 0.459 387 L N 3.308 124.466 121.223 -0.108 0.000 2.710 387 L HA 0.251 4.589 4.340 -0.003 0.000 0.262 387 L C -1.098 175.731 176.870 -0.068 0.000 0.940 387 L CA -0.480 54.340 54.840 -0.033 0.000 0.944 387 L CB 1.879 43.962 42.059 0.040 0.000 1.348 387 L HN 0.519 nan 8.230 nan 0.000 0.425 388 M N 3.034 122.601 119.600 -0.055 0.000 2.327 388 M HA 0.093 4.571 4.480 -0.003 0.000 0.353 388 M C 0.426 176.709 176.300 -0.028 0.000 1.539 388 M CA 0.591 55.855 55.300 -0.060 0.000 1.039 388 M CB -0.226 32.349 32.600 -0.043 0.000 1.967 388 M HN 0.650 nan 8.290 nan 0.000 0.459 389 T N 3.941 118.472 114.554 -0.037 0.000 2.738 389 T HA 0.306 4.654 4.350 -0.003 0.000 0.277 389 T C 1.216 175.918 174.700 0.003 0.000 0.981 389 T CA 1.381 63.477 62.100 -0.007 0.000 1.211 389 T CB -0.014 68.847 68.868 -0.012 0.000 0.932 389 T HN 0.932 nan 8.240 nan 0.000 0.522 390 G N 4.140 112.952 108.800 0.020 0.000 2.796 390 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.198 390 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.198 390 G C -0.066 174.849 174.900 0.025 0.000 1.062 390 G CA -0.511 44.600 45.100 0.018 0.000 0.752 390 G HN 0.599 nan 8.290 nan 0.000 0.487 391 D N 0.996 121.413 120.400 0.028 0.000 2.414 391 D HA 0.593 5.231 4.640 -0.003 0.000 0.251 391 D C 0.284 176.625 176.300 0.069 0.000 1.252 391 D CA 0.674 54.698 54.000 0.040 0.000 0.999 391 D CB 0.654 41.476 40.800 0.037 0.000 1.093 391 D HN 0.148 nan 8.370 nan 0.000 0.515 392 T N -0.094 114.507 114.554 0.080 0.000 2.863 392 T HA 0.298 4.646 4.350 -0.003 0.000 0.285 392 T C -1.033 173.770 174.700 0.171 0.000 1.009 392 T CA -0.489 61.683 62.100 0.119 0.000 0.989 392 T CB 0.858 69.769 68.868 0.072 0.000 1.004 392 T HN 0.229 nan 8.240 nan 0.000 0.455 393 Y N 1.978 122.346 120.300 0.115 0.000 2.330 393 Y HA 0.532 5.080 4.550 -0.003 0.000 0.336 393 Y C -0.277 175.735 175.900 0.186 0.000 1.036 393 Y CA -0.481 57.694 58.100 0.126 0.000 1.125 393 Y CB 1.130 39.661 38.460 0.118 0.000 1.194 393 Y HN 0.531 nan 8.280 nan 0.000 0.469 394 T N 6.631 120.912 114.554 -0.455 0.000 2.772 394 T HA 0.661 5.009 4.350 -0.003 0.000 0.288 394 T C -0.133 174.222 174.700 -0.575 0.000 0.994 394 T CA -0.508 61.414 62.100 -0.297 0.000 0.951 394 T CB 0.674 69.459 68.868 -0.139 0.000 0.933 394 T HN 0.866 nan 8.240 nan 0.000 0.447 395 A N 3.603 126.327 122.820 -0.160 0.000 2.366 395 A HA 0.380 4.698 4.320 -0.003 0.000 0.249 395 A C 0.692 178.307 177.584 0.051 0.000 1.084 395 A CA -0.628 51.430 52.037 0.035 0.000 0.794 395 A CB -0.064 19.193 19.000 0.428 0.000 1.034 395 A HN 0.985 nan 8.150 nan 0.000 0.491 396 H N 0.450 119.565 119.070 0.075 0.000 2.871 396 H HA 0.373 4.927 4.556 -0.004 0.000 0.355 396 H C 0.368 175.727 175.328 0.051 0.000 1.092 396 H CA 0.028 56.103 56.048 0.045 0.000 1.420 396 H CB 0.301 30.091 29.762 0.046 0.000 1.400 396 H HN 0.735 nan 8.280 nan 0.000 0.604 397 A N 1.977 124.865 122.820 0.114 0.000 2.546 397 A HA 0.361 4.679 4.320 -0.003 0.000 0.243 397 A C 1.626 179.235 177.584 0.042 0.000 1.063 397 A CA 0.644 52.707 52.037 0.043 0.000 0.757 397 A CB -0.883 18.153 19.000 0.060 0.000 0.991 397 A HN 1.533 nan 8.150 nan 0.000 0.503 398 G N 0.786 109.541 108.800 -0.076 0.000 2.176 398 G HA2 0.138 4.096 3.960 -0.003 0.000 0.253 398 G HA3 0.138 4.096 3.960 -0.003 0.000 0.253 398 G C 0.636 175.391 174.900 -0.242 0.000 0.979 398 G CA 0.456 45.502 45.100 -0.090 0.000 0.641 398 G HN 2.248 nan 8.290 nan 0.000 0.530 399 A N 0.133 122.612 122.820 -0.568 0.000 2.498 399 A HA 0.556 4.874 4.320 -0.003 0.000 0.239 399 A C 0.527 177.668 177.584 -0.738 0.000 1.068 399 A CA 0.960 52.567 52.037 -0.716 0.000 0.766 399 A CB 0.420 18.951 19.000 -0.783 0.000 1.003 399 A HN 0.828 nan 8.150 nan 0.000 0.497 400 K N 1.469 121.557 120.400 -0.519 0.000 2.206 400 K HA 0.623 4.941 4.320 -0.003 0.000 0.264 400 K C -1.090 175.306 176.600 -0.340 0.000 0.967 400 K CA -0.203 55.804 56.287 -0.467 0.000 0.844 400 K CB 1.113 33.505 32.500 -0.179 0.000 1.099 400 K HN 0.542 nan 8.250 nan 0.000 0.441 401 F N 1.822 121.811 119.950 0.066 0.000 2.575 401 F HA 0.497 5.022 4.527 -0.004 0.000 0.330 401 F C -1.706 174.171 175.800 0.129 0.000 1.056 401 F CA -2.927 55.146 58.000 0.121 0.000 0.964 401 F CB 1.519 40.627 39.000 0.180 0.000 1.258 401 F HN 0.362 nan 8.300 nan 0.000 0.484 402 P HA 0.262 nan 4.420 nan 0.000 0.256 402 P C 0.701 178.282 177.300 0.469 0.000 1.689 402 P CA 0.196 63.511 63.100 0.358 0.000 1.124 402 P CB 0.159 32.009 31.700 0.249 0.000 1.766 403 I N 1.765 122.543 120.570 0.347 0.000 2.185 403 I HA -0.314 3.854 4.170 -0.003 0.000 0.246 403 I C 2.044 178.285 176.117 0.207 0.000 1.088 403 I CA 1.702 63.145 61.300 0.239 0.000 1.347 403 I CB -0.307 37.770 38.000 0.129 0.000 1.041 403 I HN 0.250 nan 8.210 nan 0.000 0.415 404 K N -0.546 120.007 120.400 0.256 0.000 2.439 404 K HA -0.117 4.201 4.320 -0.003 0.000 0.197 404 K C 1.337 177.945 176.600 0.013 0.000 1.041 404 K CA 0.796 57.103 56.287 0.034 0.000 0.970 404 K CB 0.023 32.452 32.500 -0.118 0.000 0.773 404 K HN 0.482 nan 8.250 nan 0.000 0.479 405 W N 0.992 122.440 121.300 0.247 0.000 3.127 405 W HA 0.132 4.789 4.660 -0.005 0.000 0.344 405 W C -0.123 176.580 176.519 0.308 0.000 1.151 405 W CA -0.234 57.300 57.345 0.314 0.000 1.765 405 W CB 0.607 30.228 29.460 0.269 0.000 1.085 405 W HN -0.209 nan 8.180 nan 0.000 0.596 406 T N 1.474 116.216 114.554 0.314 0.000 2.767 406 T HA 0.506 4.854 4.350 -0.003 0.000 0.288 406 T C 0.428 174.859 174.700 -0.448 0.000 0.963 406 T CA -0.289 61.822 62.100 0.019 0.000 1.019 406 T CB 1.933 70.824 68.868 0.038 0.000 0.923 406 T HN -0.019 nan 8.240 nan 0.000 0.468 407 A N 5.412 127.797 122.820 -0.726 0.000 2.466 407 A HA 0.360 4.678 4.320 -0.003 0.000 0.238 407 A C -1.075 175.916 177.584 -0.989 0.000 1.074 407 A CA -1.067 50.167 52.037 -1.338 0.000 0.774 407 A CB -0.148 18.396 19.000 -0.760 0.000 1.015 407 A HN 0.515 nan 8.150 nan 0.000 0.498 408 P HA -0.209 nan 4.420 nan 0.000 0.215 408 P C 1.324 178.323 177.300 -0.501 0.000 1.153 408 P CA 1.686 64.367 63.100 -0.698 0.000 0.853 408 P CB 0.010 30.946 31.700 -1.274 0.000 0.788 409 E N -0.021 119.848 120.200 -0.552 0.000 2.204 409 E HA -0.110 4.238 4.350 -0.003 0.000 0.195 409 E C 1.555 177.952 176.600 -0.338 0.000 0.990 409 E CA 1.425 57.660 56.400 -0.275 0.000 0.821 409 E CB -1.124 28.450 29.700 -0.210 0.000 0.750 409 E HN 0.183 nan 8.360 nan 0.000 0.477 410 S N 1.370 116.707 115.700 -0.606 0.000 2.371 410 S HA 0.031 4.499 4.470 -0.003 0.000 0.224 410 S C 2.205 176.510 174.600 -0.493 0.000 1.029 410 S CA 0.794 58.458 58.200 -0.894 0.000 0.978 410 S CB -0.294 61.969 63.200 -1.562 0.000 0.833 410 S HN 0.172 nan 8.310 nan 0.000 0.466 411 L N 1.083 122.074 121.223 -0.386 0.000 2.046 411 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 411 L C 2.724 179.378 176.870 -0.360 0.000 1.077 411 L CA 1.393 56.105 54.840 -0.212 0.000 0.747 411 L CB -0.541 41.390 42.059 -0.213 0.000 0.896 411 L HN 0.358 nan 8.230 nan 0.000 0.432 412 A N -1.640 120.837 122.820 -0.572 0.000 1.984 412 A HA -0.059 4.259 4.320 -0.003 0.000 0.214 412 A C 1.400 178.461 177.584 -0.873 0.000 1.173 412 A CA 0.901 52.397 52.037 -0.902 0.000 0.673 412 A CB -0.186 18.084 19.000 -1.217 0.000 0.830 412 A HN 0.497 nan 8.150 nan 0.000 0.453 413 Y N -2.220 118.010 120.300 -0.117 0.000 2.672 413 Y HA 0.209 4.757 4.550 -0.003 0.000 0.252 413 Y C 0.581 176.457 175.900 -0.040 0.000 1.132 413 Y CA -0.322 57.736 58.100 -0.070 0.000 1.228 413 Y CB 0.491 38.907 38.460 -0.073 0.000 1.310 413 Y HN 0.295 nan 8.280 nan 0.000 0.549 414 N N 0.885 119.624 118.700 0.065 0.000 2.708 414 N HA -0.210 4.528 4.740 -0.003 0.000 0.251 414 N C -0.837 174.745 175.510 0.121 0.000 1.123 414 N CA 0.854 54.013 53.050 0.181 0.000 0.739 414 N CB -0.960 37.687 38.487 0.267 0.000 1.113 414 N HN 0.379 nan 8.380 nan 0.000 0.561 415 K N -0.016 120.335 120.400 -0.083 0.000 2.227 415 K HA 0.420 4.738 4.320 -0.003 0.000 0.280 415 K C -0.445 175.995 176.600 -0.267 0.000 1.041 415 K CA -0.041 56.221 56.287 -0.041 0.000 0.905 415 K CB 0.624 33.112 32.500 -0.021 0.000 1.068 415 K HN -0.026 nan 8.250 nan 0.000 0.470 416 F N 0.458 120.458 119.950 0.082 0.000 2.563 416 F HA 0.418 4.942 4.527 -0.004 0.000 0.316 416 F C 0.463 176.331 175.800 0.113 0.000 1.076 416 F CA -0.544 57.510 58.000 0.089 0.000 0.921 416 F CB 2.221 41.310 39.000 0.147 0.000 1.209 416 F HN 0.594 nan 8.300 nan 0.000 0.462 417 S N 1.183 117.041 115.700 0.264 0.000 2.672 417 S HA 0.400 4.868 4.470 -0.003 0.000 0.271 417 S C 0.079 174.793 174.600 0.190 0.000 1.171 417 S CA -0.674 57.639 58.200 0.188 0.000 0.817 417 S CB 0.849 64.117 63.200 0.114 0.000 1.150 417 S HN 0.552 nan 8.310 nan 0.000 0.478 418 I N 1.521 122.189 120.570 0.163 0.000 2.423 418 I HA -0.022 4.146 4.170 -0.003 0.000 0.254 418 I C 1.948 178.177 176.117 0.186 0.000 1.151 418 I CA 1.604 63.030 61.300 0.209 0.000 1.421 418 I CB -0.384 37.730 38.000 0.190 0.000 1.079 418 I HN 0.601 nan 8.210 nan 0.000 0.431 419 K N 0.138 120.604 120.400 0.111 0.000 2.217 419 K HA 0.017 4.335 4.320 -0.003 0.000 0.202 419 K C 2.255 178.940 176.600 0.143 0.000 1.051 419 K CA 1.292 57.623 56.287 0.073 0.000 0.952 419 K CB -0.587 31.939 32.500 0.044 0.000 0.736 419 K HN 0.554 nan 8.250 nan 0.000 0.453 420 S N 0.932 116.727 115.700 0.158 0.000 2.414 420 S HA -0.081 4.387 4.470 -0.003 0.000 0.227 420 S C 1.462 176.261 174.600 0.331 0.000 1.022 420 S CA 0.763 59.070 58.200 0.179 0.000 0.958 420 S CB -0.086 63.131 63.200 0.029 0.000 0.797 420 S HN 0.089 nan 8.310 nan 0.000 0.493 421 D N 1.832 122.443 120.400 0.352 0.000 2.144 421 D HA -0.039 4.599 4.640 -0.003 0.000 0.199 421 D C 2.065 178.684 176.300 0.532 0.000 0.984 421 D CA 0.908 55.181 54.000 0.455 0.000 0.834 421 D CB -0.507 40.585 40.800 0.487 0.000 0.955 421 D HN 0.316 nan 8.370 nan 0.000 0.465 422 V N 0.785 120.860 119.914 0.267 0.000 2.343 422 V HA -0.203 3.915 4.120 -0.003 0.000 0.247 422 V C 2.179 178.435 176.094 0.270 0.000 1.051 422 V CA 1.277 63.566 62.300 -0.019 0.000 1.036 422 V CB -0.463 31.163 31.823 -0.328 0.000 0.654 422 V HN 0.393 nan 8.190 nan 0.000 0.451 423 W N 1.223 122.635 121.300 0.186 0.000 2.333 423 W HA -0.272 4.386 4.660 -0.004 0.000 0.316 423 W C 2.502 179.268 176.519 0.411 0.000 1.215 423 W CA 2.611 60.137 57.345 0.302 0.000 1.278 423 W CB -0.583 29.001 29.460 0.207 0.000 1.154 423 W HN 0.299 nan 8.180 nan 0.000 0.486 424 A N 0.112 123.355 122.820 0.705 0.000 1.902 424 A HA -0.250 4.067 4.320 -0.003 0.000 0.217 424 A C 1.945 179.839 177.584 0.517 0.000 1.181 424 A CA 1.692 54.115 52.037 0.643 0.000 0.623 424 A CB -1.637 17.701 19.000 0.562 0.000 0.818 424 A HN 0.381 nan 8.150 nan 0.000 0.443 425 F N 1.236 121.395 119.950 0.349 0.000 2.161 425 F HA -0.072 4.453 4.527 -0.003 0.000 0.300 425 F C 2.266 178.166 175.800 0.166 0.000 1.089 425 F CA 1.504 59.665 58.000 0.268 0.000 1.282 425 F CB -0.610 38.613 39.000 0.373 0.000 1.010 425 F HN 0.204 nan 8.300 nan 0.000 0.485 426 G N -0.116 108.751 108.800 0.112 0.000 2.418 426 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 426 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 426 G C 1.716 176.683 174.900 0.111 0.000 1.158 426 G CA 1.206 46.179 45.100 -0.212 0.000 0.771 426 G HN 0.342 nan 8.290 nan 0.000 0.545 427 V N 0.877 121.032 119.914 0.401 0.000 2.343 427 V HA -0.140 3.977 4.120 -0.003 0.000 0.247 427 V C 2.669 178.914 176.094 0.252 0.000 1.051 427 V CA 1.557 64.035 62.300 0.297 0.000 1.036 427 V CB -0.566 31.262 31.823 0.010 0.000 0.654 427 V HN 0.350 nan 8.190 nan 0.000 0.451 428 L N -0.194 121.156 121.223 0.211 0.000 2.042 428 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 428 L C 2.199 179.026 176.870 -0.071 0.000 1.076 428 L CA 1.830 56.735 54.840 0.109 0.000 0.749 428 L CB -0.683 41.378 42.059 0.003 0.000 0.893 428 L HN 0.208 nan 8.230 nan 0.000 0.432 429 L N -2.151 118.919 121.223 -0.256 0.000 2.042 429 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 429 L C 2.431 179.297 176.870 -0.007 0.000 1.076 429 L CA 1.894 56.595 54.840 -0.233 0.000 0.749 429 L CB -0.715 41.187 42.059 -0.262 0.000 0.893 429 L HN 0.506 nan 8.230 nan 0.000 0.432 430 W N 1.268 122.537 121.300 -0.051 0.000 2.358 430 W HA -0.198 4.461 4.660 -0.002 0.000 0.303 430 W C 2.443 178.962 176.519 -0.001 0.000 1.208 430 W CA 1.610 58.968 57.345 0.020 0.000 1.274 430 W CB 0.053 29.581 29.460 0.113 0.000 1.138 430 W HN 0.107 nan 8.180 nan 0.000 0.515 431 E N 0.076 120.474 120.200 0.330 0.000 2.085 431 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 431 E C 2.070 178.651 176.600 -0.032 0.000 0.994 431 E CA 1.892 58.413 56.400 0.201 0.000 0.801 431 E CB -0.526 29.355 29.700 0.301 0.000 0.743 431 E HN 0.383 nan 8.360 nan 0.000 0.453 432 I N 1.053 121.571 120.570 -0.086 0.000 2.179 432 I HA -0.253 3.915 4.170 -0.003 0.000 0.242 432 I C 2.549 178.461 176.117 -0.342 0.000 1.088 432 I CA 0.986 62.163 61.300 -0.206 0.000 1.357 432 I CB -0.279 37.601 38.000 -0.200 0.000 1.051 432 I HN 0.072 nan 8.210 nan 0.000 0.409 433 A N 0.337 122.987 122.820 -0.283 0.000 1.972 433 A HA -0.190 4.127 4.320 -0.003 0.000 0.219 433 A C 2.195 179.583 177.584 -0.326 0.000 1.169 433 A CA 2.154 54.013 52.037 -0.296 0.000 0.635 433 A CB -0.992 17.865 19.000 -0.239 0.000 0.810 433 A HN 0.533 nan 8.150 nan 0.000 0.446 434 T N -6.348 107.959 114.554 -0.411 0.000 3.163 434 T HA 0.230 4.578 4.350 -0.003 0.000 0.252 434 T C 0.276 174.966 174.700 -0.017 0.000 1.056 434 T CA 0.140 62.048 62.100 -0.320 0.000 0.947 434 T CB -0.767 67.686 68.868 -0.691 0.000 1.016 434 T HN 0.506 nan 8.240 nan 0.000 0.554 435 Y N 1.156 121.378 120.300 -0.129 0.000 3.491 435 Y HA -0.140 4.407 4.550 -0.006 0.000 0.215 435 Y C 1.387 177.279 175.900 -0.013 0.000 1.219 435 Y CA 0.882 58.949 58.100 -0.055 0.000 1.485 435 Y CB -1.979 36.446 38.460 -0.058 0.000 1.450 435 Y HN 0.735 nan 8.280 nan 0.000 0.603 436 G N -0.810 108.039 108.800 0.082 0.000 2.140 436 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.211 436 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.211 436 G C 0.162 175.162 174.900 0.167 0.000 1.013 436 G CA -0.095 45.091 45.100 0.143 0.000 0.705 436 G HN 0.381 nan 8.290 nan 0.000 0.508 437 M N 0.828 120.505 119.600 0.128 0.000 2.240 437 M HA 0.350 4.828 4.480 -0.003 0.000 0.333 437 M C 1.275 177.808 176.300 0.387 0.000 1.110 437 M CA 0.108 55.530 55.300 0.204 0.000 1.173 437 M CB 1.040 33.717 32.600 0.127 0.000 1.458 437 M HN 0.252 nan 8.290 nan 0.000 0.458 438 S N 2.784 118.683 115.700 0.331 0.000 2.531 438 S HA 0.260 4.728 4.470 -0.003 0.000 0.279 438 S C -2.233 172.505 174.600 0.232 0.000 1.305 438 S CA -1.464 56.916 58.200 0.300 0.000 1.058 438 S CB 0.297 63.632 63.200 0.226 0.000 0.899 438 S HN 0.284 nan 8.310 nan 0.000 0.493 439 P HA 0.115 nan 4.420 nan 0.000 0.271 439 P C -0.711 176.387 177.300 -0.336 0.000 1.233 439 P CA -0.045 62.692 63.100 -0.605 0.000 0.789 439 P CB -0.125 31.082 31.700 -0.821 0.000 0.951 440 Y N -2.385 117.601 120.300 -0.523 0.000 2.967 440 Y HA -0.179 4.370 4.550 -0.003 0.000 0.208 440 Y C -1.567 174.267 175.900 -0.111 0.000 1.214 440 Y CA -0.435 57.511 58.100 -0.255 0.000 0.915 440 Y CB -2.368 35.960 38.460 -0.220 0.000 1.218 440 Y HN 0.345 nan 8.280 nan 0.000 0.472 441 P HA 0.114 nan 4.420 nan 0.000 0.263 441 P C 1.180 178.526 177.300 0.077 0.000 1.195 441 P CA 1.784 64.942 63.100 0.096 0.000 0.762 441 P CB 0.930 32.718 31.700 0.146 0.000 0.799 442 G N 3.033 111.874 108.800 0.068 0.000 2.184 442 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.264 442 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.264 442 G C 0.144 175.059 174.900 0.024 0.000 0.975 442 G CA -0.225 44.902 45.100 0.045 0.000 0.642 442 G HN 0.517 nan 8.290 nan 0.000 0.536 443 I N 1.655 122.240 120.570 0.025 0.000 2.371 443 I HA 0.203 4.371 4.170 -0.003 0.000 0.290 443 I C 0.460 176.564 176.117 -0.022 0.000 1.028 443 I CA -0.794 60.498 61.300 -0.014 0.000 1.345 443 I CB 0.989 38.974 38.000 -0.025 0.000 1.407 443 I HN 0.042 nan 8.210 nan 0.000 0.501 444 D N 6.238 126.618 120.400 -0.033 0.000 2.586 444 D HA -0.063 4.575 4.640 -0.003 0.000 0.234 444 D C 1.070 177.342 176.300 -0.046 0.000 1.132 444 D CA 0.488 54.471 54.000 -0.029 0.000 0.860 444 D CB 0.942 41.723 40.800 -0.033 0.000 1.159 444 D HN 0.434 nan 8.370 nan 0.000 0.490 445 L N 3.127 124.334 121.223 -0.027 0.000 2.079 445 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 445 L C 2.383 179.229 176.870 -0.040 0.000 1.081 445 L CA 1.536 56.355 54.840 -0.034 0.000 0.752 445 L CB -0.558 41.504 42.059 0.004 0.000 0.896 445 L HN 0.471 nan 8.230 nan 0.000 0.433 446 S N -1.559 114.124 115.700 -0.029 0.000 2.603 446 S HA -0.126 4.341 4.470 -0.003 0.000 0.229 446 S C 1.551 176.137 174.600 -0.023 0.000 0.972 446 S CA 0.483 58.668 58.200 -0.024 0.000 0.935 446 S CB -0.036 63.151 63.200 -0.021 0.000 0.769 446 S HN 0.527 nan 8.310 nan 0.000 0.536 447 Q N -0.126 119.646 119.800 -0.047 0.000 2.217 447 Q HA 0.285 4.623 4.340 -0.003 0.000 0.217 447 Q C 1.403 177.344 176.000 -0.098 0.000 0.844 447 Q CA -0.040 55.728 55.803 -0.058 0.000 0.957 447 Q CB 0.509 29.201 28.738 -0.075 0.000 1.127 447 Q HN 0.439 nan 8.270 nan 0.000 0.503 448 V N 0.248 120.082 119.914 -0.133 0.000 2.295 448 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 448 V C 1.843 177.856 176.094 -0.135 0.000 1.049 448 V CA 1.981 64.130 62.300 -0.252 0.000 1.024 448 V CB -0.562 31.027 31.823 -0.391 0.000 0.648 448 V HN 0.437 nan 8.190 nan 0.000 0.447 449 Y N 1.255 121.471 120.300 -0.140 0.000 2.165 449 Y HA -0.263 4.285 4.550 -0.004 0.000 0.286 449 Y C 2.529 178.425 175.900 -0.008 0.000 1.155 449 Y CA 2.172 60.228 58.100 -0.073 0.000 1.164 449 Y CB -0.225 38.189 38.460 -0.076 0.000 0.978 449 Y HN 0.376 nan 8.280 nan 0.000 0.513 450 E N 0.048 120.251 120.200 0.005 0.000 2.085 450 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 450 E C 2.238 178.774 176.600 -0.107 0.000 0.994 450 E CA 1.611 57.981 56.400 -0.050 0.000 0.801 450 E CB -0.354 29.347 29.700 0.001 0.000 0.743 450 E HN 0.494 nan 8.360 nan 0.000 0.453 451 L N 0.598 121.765 121.223 -0.093 0.000 2.046 451 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 451 L C 2.452 179.346 176.870 0.041 0.000 1.077 451 L CA 0.938 55.751 54.840 -0.045 0.000 0.747 451 L CB -0.336 41.654 42.059 -0.114 0.000 0.896 451 L HN 0.181 nan 8.230 nan 0.000 0.432 452 L N -0.163 121.064 121.223 0.006 0.000 2.083 452 L HA -0.217 4.121 4.340 -0.003 0.000 0.209 452 L C 2.619 179.517 176.870 0.047 0.000 1.083 452 L CA 1.605 56.515 54.840 0.116 0.000 0.752 452 L CB -0.676 41.464 42.059 0.134 0.000 0.899 452 L HN 0.428 nan 8.230 nan 0.000 0.433 453 E N -0.132 119.943 120.200 -0.208 0.000 2.347 453 E HA -0.162 4.186 4.350 -0.003 0.000 0.196 453 E C 1.307 177.716 176.600 -0.318 0.000 1.008 453 E CA 0.638 56.757 56.400 -0.468 0.000 0.852 453 E CB -0.039 29.356 29.700 -0.509 0.000 0.783 453 E HN 0.315 nan 8.360 nan 0.000 0.505 454 K N 0.863 121.171 120.400 -0.153 0.000 2.410 454 K HA 0.013 4.331 4.320 -0.003 0.000 0.200 454 K C -0.223 176.362 176.600 -0.025 0.000 1.023 454 K CA 0.517 56.751 56.287 -0.088 0.000 1.149 454 K CB 0.320 32.795 32.500 -0.042 0.000 0.859 454 K HN 0.102 nan 8.250 nan 0.000 0.514 455 D N -0.490 119.905 120.400 -0.008 0.000 3.099 455 D HA -0.234 4.404 4.640 -0.003 0.000 0.213 455 D C -0.659 175.702 176.300 0.102 0.000 1.121 455 D CA 0.449 54.478 54.000 0.048 0.000 0.951 455 D CB -1.782 39.024 40.800 0.009 0.000 1.102 455 D HN 0.348 nan 8.370 nan 0.000 0.423 456 Y N 1.395 121.713 120.300 0.031 0.000 2.442 456 Y HA 0.471 5.019 4.550 -0.004 0.000 0.330 456 Y C 0.358 176.303 175.900 0.075 0.000 1.129 456 Y CA 0.209 58.338 58.100 0.048 0.000 1.365 456 Y CB 0.440 38.918 38.460 0.031 0.000 1.233 456 Y HN -0.103 nan 8.280 nan 0.000 0.529 457 R N 5.772 125.870 120.500 -0.670 0.000 2.837 457 R HA 0.368 4.706 4.340 -0.003 0.000 0.271 457 R C -0.793 175.024 176.300 -0.806 0.000 0.993 457 R CA -1.232 54.557 56.100 -0.517 0.000 0.931 457 R CB 1.748 31.998 30.300 -0.082 0.000 1.206 457 R HN 0.850 nan 8.270 nan 0.000 0.474 458 M N 2.058 121.306 119.600 -0.588 0.000 2.250 458 M HA -0.005 4.473 4.480 -0.003 0.000 0.337 458 M C 1.078 177.425 176.300 0.078 0.000 1.161 458 M CA 0.675 55.759 55.300 -0.359 0.000 1.088 458 M CB 0.190 32.361 32.600 -0.716 0.000 1.639 458 M HN 0.458 nan 8.290 nan 0.000 0.447 459 E N 3.328 123.591 120.200 0.105 0.000 2.392 459 E HA 0.162 4.510 4.350 -0.003 0.000 0.256 459 E C -0.310 176.317 176.600 0.044 0.000 1.145 459 E CA -0.807 55.656 56.400 0.105 0.000 0.929 459 E CB 0.672 30.395 29.700 0.039 0.000 0.998 459 E HN 0.575 nan 8.360 nan 0.000 0.442 460 R N 1.886 122.055 120.500 -0.552 0.000 2.458 460 R HA 0.108 4.446 4.340 -0.003 0.000 0.303 460 R C -2.034 174.117 176.300 -0.248 0.000 1.013 460 R CA -1.171 54.451 56.100 -0.797 0.000 1.026 460 R CB 0.053 29.659 30.300 -1.155 0.000 0.948 460 R HN 0.429 nan 8.270 nan 0.000 0.417 461 P HA -0.080 nan 4.420 nan 0.000 0.270 461 P C -0.996 176.220 177.300 -0.140 0.000 1.223 461 P CA -0.066 62.926 63.100 -0.178 0.000 0.785 461 P CB 0.497 32.016 31.700 -0.302 0.000 0.923 462 E N 0.985 121.121 120.200 -0.106 0.000 2.415 462 E HA 0.207 4.555 4.350 -0.003 0.000 0.263 462 E C 1.052 177.617 176.600 -0.058 0.000 0.995 462 E CA 0.710 57.068 56.400 -0.070 0.000 0.915 462 E CB -0.564 29.105 29.700 -0.051 0.000 0.951 462 E HN 0.718 nan 8.360 nan 0.000 0.449 463 G N 3.336 112.110 108.800 -0.043 0.000 2.234 463 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.260 463 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.260 463 G C 0.343 175.230 174.900 -0.021 0.000 0.987 463 G CA 0.085 45.173 45.100 -0.020 0.000 0.625 463 G HN 0.743 nan 8.290 nan 0.000 0.532 464 C N 3.688 122.959 119.300 -0.048 0.000 2.627 464 C HA 0.580 5.038 4.460 -0.003 0.000 0.404 464 C C -1.113 173.869 174.990 -0.012 0.000 1.340 464 C CA -1.681 57.317 59.018 -0.033 0.000 1.758 464 C CB -0.127 27.582 27.740 -0.053 0.000 2.501 464 C HN 0.406 nan 8.230 nan 0.000 0.588 465 P HA 0.093 nan 4.420 nan 0.000 0.266 465 P C 0.827 178.145 177.300 0.029 0.000 1.195 465 P CA 0.371 63.479 63.100 0.014 0.000 0.768 465 P CB 0.435 32.146 31.700 0.019 0.000 0.838 466 E N 1.532 121.745 120.200 0.022 0.000 2.118 466 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 466 E C 1.617 178.243 176.600 0.044 0.000 0.992 466 E CA 1.431 57.861 56.400 0.050 0.000 0.804 466 E CB -0.590 29.126 29.700 0.027 0.000 0.741 466 E HN 0.550 nan 8.360 nan 0.000 0.458 467 K N -0.066 120.330 120.400 -0.007 0.000 2.097 467 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 467 K C 2.291 178.837 176.600 -0.090 0.000 1.050 467 K CA 1.230 57.481 56.287 -0.059 0.000 0.938 467 K CB -0.232 32.215 32.500 -0.087 0.000 0.718 467 K HN 0.138 nan 8.250 nan 0.000 0.442 468 V N 0.519 120.405 119.914 -0.047 0.000 2.358 468 V HA -0.253 3.865 4.120 -0.003 0.000 0.246 468 V C 2.021 178.125 176.094 0.015 0.000 1.047 468 V CA 1.580 63.868 62.300 -0.020 0.000 1.035 468 V CB -0.519 31.354 31.823 0.082 0.000 0.658 468 V HN 0.262 nan 8.190 nan 0.000 0.452 469 Y N 1.189 121.442 120.300 -0.079 0.000 2.181 469 Y HA -0.236 4.312 4.550 -0.004 0.000 0.288 469 Y C 2.646 178.461 175.900 -0.141 0.000 1.146 469 Y CA 2.050 60.091 58.100 -0.098 0.000 1.164 469 Y CB -0.287 38.142 38.460 -0.051 0.000 0.982 469 Y HN 0.431 nan 8.280 nan 0.000 0.515 470 E N -0.018 120.104 120.200 -0.130 0.000 2.097 470 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 470 E C 2.106 178.541 176.600 -0.275 0.000 1.000 470 E CA 1.865 58.143 56.400 -0.205 0.000 0.804 470 E CB -0.421 29.216 29.700 -0.105 0.000 0.740 470 E HN 0.592 nan 8.360 nan 0.000 0.454 471 L N -0.002 121.079 121.223 -0.236 0.000 2.017 471 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 471 L C 2.830 179.500 176.870 -0.333 0.000 1.073 471 L CA 1.292 56.002 54.840 -0.218 0.000 0.745 471 L CB -0.327 41.645 42.059 -0.145 0.000 0.894 471 L HN 0.301 nan 8.230 nan 0.000 0.432 472 M N -1.086 118.237 119.600 -0.462 0.000 2.080 472 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 472 M C 2.438 177.979 176.300 -1.264 0.000 1.068 472 M CA 1.577 56.341 55.300 -0.894 0.000 1.109 472 M CB -0.417 31.649 32.600 -0.889 0.000 1.342 472 M HN 0.144 nan 8.290 nan 0.000 0.405 473 R N 0.194 120.131 120.500 -0.939 0.000 2.120 473 R HA -0.023 4.315 4.340 -0.003 0.000 0.234 473 R C 2.211 178.275 176.300 -0.393 0.000 1.123 473 R CA 1.546 57.266 56.100 -0.634 0.000 0.975 473 R CB -1.049 28.939 30.300 -0.520 0.000 0.866 473 R HN 0.426 nan 8.270 nan 0.000 0.446 474 A N 0.383 122.990 122.820 -0.354 0.000 1.930 474 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 474 A C 2.495 179.952 177.584 -0.212 0.000 1.175 474 A CA 1.353 53.262 52.037 -0.212 0.000 0.627 474 A CB -0.750 18.146 19.000 -0.174 0.000 0.815 474 A HN 0.386 nan 8.150 nan 0.000 0.443 475 C N -2.118 116.965 119.300 -0.362 0.000 2.419 475 C HA -0.097 4.361 4.460 -0.003 0.000 0.283 475 C C 1.414 176.247 174.990 -0.262 0.000 1.373 475 C CA -0.043 58.784 59.018 -0.319 0.000 1.781 475 C CB -1.452 26.037 27.740 -0.419 0.000 1.886 475 C HN 0.817 nan 8.230 nan 0.000 0.520 476 W N 0.585 121.616 121.300 -0.449 0.000 3.194 476 W HA 0.302 4.959 4.660 -0.005 0.000 0.408 476 W C 0.509 176.952 176.519 -0.127 0.000 1.072 476 W CA -0.683 56.197 57.345 -0.775 0.000 1.953 476 W CB -1.130 27.755 29.460 -0.958 0.000 1.091 476 W HN 0.369 nan 8.180 nan 0.000 0.699 477 Q N 0.294 120.207 119.800 0.188 0.000 2.361 477 Q HA -0.124 4.214 4.340 -0.003 0.000 0.276 477 Q C 1.460 177.719 176.000 0.432 0.000 1.022 477 Q CA 0.260 56.220 55.803 0.262 0.000 0.898 477 Q CB 1.096 29.925 28.738 0.152 0.000 1.246 477 Q HN 0.353 nan 8.270 nan 0.000 0.410 478 W N 3.873 125.322 121.300 0.249 0.000 2.355 478 W HA -0.165 4.493 4.660 -0.003 0.000 0.309 478 W C -0.324 176.288 176.519 0.155 0.000 1.206 478 W CA 0.856 58.331 57.345 0.216 0.000 1.284 478 W CB 0.342 29.872 29.460 0.116 0.000 1.145 478 W HN 0.575 nan 8.180 nan 0.000 0.502 479 N N 1.191 120.053 118.700 0.270 0.000 2.430 479 N HA 0.065 4.803 4.740 -0.003 0.000 0.265 479 N C -1.738 173.818 175.510 0.075 0.000 1.100 479 N CA -0.924 52.207 53.050 0.135 0.000 0.961 479 N CB 1.012 39.604 38.487 0.175 0.000 1.075 479 N HN -0.140 nan 8.380 nan 0.000 0.478 480 P HA -0.148 nan 4.420 nan 0.000 0.216 480 P C 0.720 178.041 177.300 0.035 0.000 1.150 480 P CA 1.302 64.418 63.100 0.027 0.000 0.843 480 P CB 0.301 31.997 31.700 -0.007 0.000 0.787 481 S N -0.711 115.009 115.700 0.033 0.000 2.442 481 S HA -0.116 4.352 4.470 -0.003 0.000 0.236 481 S C 1.270 175.886 174.600 0.026 0.000 1.007 481 S CA 1.176 59.392 58.200 0.026 0.000 0.965 481 S CB -0.753 62.464 63.200 0.028 0.000 0.773 481 S HN 0.247 nan 8.310 nan 0.000 0.504 482 D N 0.752 121.178 120.400 0.043 0.000 2.350 482 D HA 0.098 4.736 4.640 -0.003 0.000 0.213 482 D C 0.598 176.908 176.300 0.018 0.000 1.031 482 D CA 0.215 54.237 54.000 0.037 0.000 0.861 482 D CB 0.206 41.045 40.800 0.065 0.000 0.926 482 D HN 0.342 nan 8.370 nan 0.000 0.520 483 R N 1.512 122.021 120.500 0.015 0.000 2.490 483 R HA 0.290 4.628 4.340 -0.003 0.000 0.278 483 R C -2.215 174.044 176.300 -0.068 0.000 1.069 483 R CA -1.413 54.674 56.100 -0.021 0.000 1.080 483 R CB 0.375 30.678 30.300 0.004 0.000 1.030 483 R HN -0.039 nan 8.270 nan 0.000 0.491 484 P HA -0.016 nan 4.420 nan 0.000 0.272 484 P C -0.498 176.694 177.300 -0.181 0.000 1.240 484 P CA -0.329 62.699 63.100 -0.120 0.000 0.791 484 P CB 0.651 32.277 31.700 -0.123 0.000 0.978 485 S N -0.000 115.620 115.700 -0.132 0.000 2.632 485 S HA 0.241 4.709 4.470 -0.003 0.000 0.267 485 S C 0.946 175.442 174.600 -0.174 0.000 1.276 485 S CA -0.307 57.809 58.200 -0.140 0.000 0.998 485 S CB -0.104 63.078 63.200 -0.030 0.000 0.953 485 S HN 0.199 nan 8.310 nan 0.000 0.547 486 F N 0.828 120.741 119.950 -0.060 0.000 2.234 486 F HA 0.068 4.593 4.527 -0.003 0.000 0.299 486 F C 2.732 178.511 175.800 -0.034 0.000 1.087 486 F CA 1.086 59.022 58.000 -0.107 0.000 1.340 486 F CB -1.140 37.775 39.000 -0.142 0.000 1.031 486 F HN 0.778 nan 8.300 nan 0.000 0.500 487 A N -0.031 122.883 122.820 0.157 0.000 1.908 487 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 487 A C 2.150 179.807 177.584 0.122 0.000 1.181 487 A CA 1.908 54.023 52.037 0.131 0.000 0.627 487 A CB -0.707 18.344 19.000 0.085 0.000 0.818 487 A HN 0.435 nan 8.150 nan 0.000 0.445 488 E N -0.387 119.850 120.200 0.061 0.000 2.047 488 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 488 E C 1.919 178.542 176.600 0.038 0.000 0.987 488 E CA 1.158 57.575 56.400 0.029 0.000 0.799 488 E CB -0.284 29.407 29.700 -0.015 0.000 0.752 488 E HN 0.688 nan 8.360 nan 0.000 0.449 489 I N 0.687 121.284 120.570 0.045 0.000 2.179 489 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 489 I C 2.629 178.891 176.117 0.242 0.000 1.088 489 I CA 1.588 62.953 61.300 0.108 0.000 1.357 489 I CB -0.327 37.692 38.000 0.031 0.000 1.051 489 I HN 0.180 nan 8.210 nan 0.000 0.409 490 H N 0.666 119.824 119.070 0.146 0.000 2.353 490 H HA -0.255 4.299 4.556 -0.004 0.000 0.300 490 H C 2.173 177.600 175.328 0.165 0.000 1.090 490 H CA 2.086 58.233 56.048 0.165 0.000 1.327 490 H CB -0.033 29.785 29.762 0.092 0.000 1.383 490 H HN 0.212 nan 8.280 nan 0.000 0.508 491 Q N 0.520 120.346 119.800 0.044 0.000 2.084 491 Q HA -0.080 4.258 4.340 -0.003 0.000 0.202 491 Q C 2.398 178.362 176.000 -0.060 0.000 0.978 491 Q CA 1.962 57.752 55.803 -0.021 0.000 0.844 491 Q CB -0.757 28.009 28.738 0.047 0.000 0.898 491 Q HN 0.576 nan 8.270 nan 0.000 0.426 492 A N -0.709 122.077 122.820 -0.057 0.000 1.902 492 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 492 A C 1.904 179.379 177.584 -0.181 0.000 1.181 492 A CA 1.465 53.414 52.037 -0.146 0.000 0.623 492 A CB -0.902 17.959 19.000 -0.232 0.000 0.818 492 A HN 0.465 nan 8.150 nan 0.000 0.443 493 F N -0.241 119.682 119.950 -0.044 0.000 2.163 493 F HA -0.054 4.471 4.527 -0.002 0.000 0.297 493 F C 2.333 178.127 175.800 -0.011 0.000 1.094 493 F CA 1.546 59.541 58.000 -0.009 0.000 1.290 493 F CB -0.359 38.652 39.000 0.019 0.000 1.017 493 F HN 0.382 nan 8.300 nan 0.000 0.483 494 E N -0.166 120.046 120.200 0.020 0.000 2.058 494 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 494 E C 2.009 178.678 176.600 0.114 0.000 0.997 494 E CA 2.013 58.427 56.400 0.025 0.000 0.801 494 E CB -0.118 29.474 29.700 -0.179 0.000 0.746 494 E HN 0.284 nan 8.360 nan 0.000 0.450 495 T N 0.770 115.345 114.554 0.035 0.000 2.708 495 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 495 T C 1.862 176.584 174.700 0.036 0.000 1.037 495 T CA 1.647 63.759 62.100 0.021 0.000 1.146 495 T CB -0.166 68.692 68.868 -0.017 0.000 0.865 495 T HN 0.221 nan 8.240 nan 0.000 0.435 496 M N -0.096 119.531 119.600 0.046 0.000 2.159 496 M HA -0.004 4.474 4.480 -0.003 0.000 0.263 496 M C 2.065 178.449 176.300 0.141 0.000 1.063 496 M CA 1.461 56.797 55.300 0.059 0.000 1.110 496 M CB -0.374 32.244 32.600 0.030 0.000 1.374 496 M HN 0.227 nan 8.290 nan 0.000 0.411 497 F N 1.331 121.328 119.950 0.079 0.000 2.113 497 F HA -0.190 4.334 4.527 -0.005 0.000 0.297 497 F C 2.295 178.126 175.800 0.052 0.000 1.103 497 F CA 1.677 59.734 58.000 0.094 0.000 1.248 497 F CB -0.461 38.627 39.000 0.145 0.000 0.999 497 F HN 0.107 nan 8.300 nan 0.000 0.475 498 Q N -0.133 119.611 119.800 -0.093 0.000 2.226 498 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 498 Q C 1.693 177.589 176.000 -0.173 0.000 0.975 498 Q CA 1.756 57.441 55.803 -0.197 0.000 0.866 498 Q CB -0.214 28.500 28.738 -0.040 0.000 0.915 498 Q HN 0.585 nan 8.270 nan 0.000 0.440 499 E N 0.362 120.502 120.200 -0.101 0.000 2.479 499 E HA 0.008 4.356 4.350 -0.003 0.000 0.193 499 E C 0.517 177.070 176.600 -0.079 0.000 1.049 499 E CA 0.017 56.371 56.400 -0.075 0.000 0.870 499 E CB 0.469 30.145 29.700 -0.040 0.000 0.944 499 E HN 0.208 nan 8.360 nan 0.000 0.492 500 S N 0.000 115.637 115.700 -0.105 0.000 2.498 500 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 500 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 500 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517