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 2hyy_1_D DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEXXMEVEE 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 FETMFQ 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 0.000 176.297 176.300 -0.005 0.000 2.045 233 D CA 0.000 54.022 54.000 0.036 0.000 0.868 233 D CB 0.000 40.855 40.800 0.092 0.000 0.688 234 K N 1.426 121.758 120.400 -0.113 0.000 2.148 234 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 234 K C 1.467 177.924 176.600 -0.238 0.000 1.050 234 K CA 0.856 56.990 56.287 -0.254 0.000 0.942 234 K CB -0.009 32.218 32.500 -0.456 0.000 0.724 234 K HN 0.390 nan 8.250 nan 0.000 0.446 235 W N 1.766 123.099 121.300 0.054 0.000 2.443 235 W HA 0.063 4.723 4.660 -0.001 0.000 0.296 235 W C 0.663 177.206 176.519 0.041 0.000 1.202 235 W CA -0.336 57.036 57.345 0.045 0.000 1.312 235 W CB -0.010 29.469 29.460 0.031 0.000 1.120 235 W HN 0.087 nan 8.180 nan 0.000 0.536 236 E N 1.654 122.002 120.200 0.246 0.000 2.376 236 E HA 0.140 4.489 4.350 -0.001 0.000 0.266 236 E C 0.001 176.673 176.600 0.120 0.000 1.009 236 E CA 0.378 56.873 56.400 0.159 0.000 0.902 236 E CB 0.227 29.999 29.700 0.121 0.000 0.972 236 E HN 0.097 nan 8.360 nan 0.000 0.439 237 M N 1.481 121.135 119.600 0.089 0.000 2.846 237 M HA 0.563 5.042 4.480 -0.001 0.000 0.282 237 M C -0.744 175.588 176.300 0.052 0.000 1.266 237 M CA -1.188 54.166 55.300 0.090 0.000 0.766 237 M CB 1.202 33.863 32.600 0.102 0.000 1.739 237 M HN 0.117 nan 8.290 nan 0.000 0.442 238 E N 0.633 120.885 120.200 0.086 0.000 2.046 238 E HA 0.307 4.657 4.350 -0.001 0.000 0.279 238 E C 0.372 176.998 176.600 0.044 0.000 0.989 238 E CA 0.006 56.439 56.400 0.055 0.000 0.798 238 E CB 0.620 30.366 29.700 0.077 0.000 1.086 238 E HN 0.616 nan 8.360 nan 0.000 0.399 239 R N 1.610 122.096 120.500 -0.023 0.000 2.178 239 R HA -0.200 4.140 4.340 -0.001 0.000 0.257 239 R C 1.262 177.600 176.300 0.063 0.000 1.163 239 R CA 2.246 58.335 56.100 -0.018 0.000 0.981 239 R CB -0.366 29.823 30.300 -0.185 0.000 0.878 239 R HN 0.521 nan 8.270 nan 0.000 0.454 240 T N -0.457 114.119 114.554 0.036 0.000 3.055 240 T HA -0.060 4.290 4.350 -0.001 0.000 0.265 240 T C 1.192 175.938 174.700 0.078 0.000 1.111 240 T CA 0.664 62.790 62.100 0.044 0.000 1.118 240 T CB -0.024 68.856 68.868 0.020 0.000 0.909 240 T HN 0.140 nan 8.240 nan 0.000 0.501 241 D N 0.655 121.128 120.400 0.122 0.000 2.363 241 D HA 0.122 4.762 4.640 -0.001 0.000 0.220 241 D C 0.018 176.462 176.300 0.241 0.000 0.994 241 D CA 0.199 54.323 54.000 0.208 0.000 0.890 241 D CB 0.098 41.106 40.800 0.347 0.000 0.906 241 D HN 0.354 nan 8.370 nan 0.000 0.530 242 I N 0.935 121.594 120.570 0.150 0.000 2.390 242 I HA 0.060 4.229 4.170 -0.001 0.000 0.283 242 I C -0.288 175.871 176.117 0.070 0.000 1.016 242 I CA -0.221 61.145 61.300 0.109 0.000 1.151 242 I CB 1.827 39.861 38.000 0.056 0.000 1.293 242 I HN -0.331 nan 8.210 nan 0.000 0.458 243 T N 7.435 122.020 114.554 0.050 0.000 2.779 243 T HA 0.306 4.655 4.350 -0.001 0.000 0.296 243 T C 0.187 174.871 174.700 -0.026 0.000 0.938 243 T CA -0.256 61.853 62.100 0.015 0.000 1.119 243 T CB 0.215 69.092 68.868 0.015 0.000 0.891 243 T HN 0.254 nan 8.240 nan 0.000 0.526 244 M N 4.077 123.649 119.600 -0.048 0.000 2.209 244 M HA 0.398 4.878 4.480 -0.001 0.000 0.355 244 M C 0.497 176.754 176.300 -0.071 0.000 1.171 244 M CA -0.331 54.906 55.300 -0.105 0.000 1.069 244 M CB 1.352 33.847 32.600 -0.176 0.000 1.622 244 M HN 0.584 nan 8.290 nan 0.000 0.459 245 K N 1.152 121.511 120.400 -0.068 0.000 1.932 245 K HA 0.415 4.735 4.320 -0.001 0.000 0.262 245 K C -0.140 176.504 176.600 0.073 0.000 0.987 245 K CA -0.764 55.506 56.287 -0.028 0.000 1.217 245 K CB 0.135 32.577 32.500 -0.097 0.000 2.659 245 K HN 0.727 nan 8.250 nan 0.000 0.982 246 H N 0.701 119.850 119.070 0.132 0.000 2.671 246 H HA 0.192 4.748 4.556 -0.001 0.000 0.372 246 H C -0.401 175.009 175.328 0.137 0.000 1.227 246 H CA -0.424 55.714 56.048 0.150 0.000 1.426 246 H CB 0.319 30.117 29.762 0.060 0.000 1.480 246 H HN 0.089 nan 8.280 nan 0.000 0.611 247 K N 1.155 121.588 120.400 0.056 0.000 2.436 247 K HA 0.080 4.400 4.320 -0.001 0.000 0.275 247 K C -0.204 176.417 176.600 0.034 0.000 0.999 247 K CA -0.092 55.983 56.287 -0.353 0.000 0.980 247 K CB 0.481 32.779 32.500 -0.337 0.000 0.919 247 K HN 0.440 nan 8.250 nan 0.000 0.484 248 L N 0.952 122.157 121.223 -0.030 0.000 2.350 248 L HA 0.148 4.488 4.340 -0.001 0.000 0.275 248 L C 1.215 178.225 176.870 0.234 0.000 1.099 248 L CA 0.058 54.997 54.840 0.165 0.000 0.808 248 L CB 0.976 43.080 42.059 0.075 0.000 1.149 248 L HN 0.958 nan 8.230 nan 0.000 0.442 249 G N 2.166 111.113 108.800 0.244 0.000 2.421 249 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.300 249 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.300 249 G C 0.932 175.837 174.900 0.008 0.000 0.974 249 G CA 0.708 45.890 45.100 0.138 0.000 1.062 249 G HN 1.398 nan 8.290 nan 0.000 0.514 250 G N -1.396 107.417 108.800 0.022 0.000 2.225 250 G HA2 0.225 4.184 3.960 -0.001 0.000 0.267 250 G HA3 0.225 4.184 3.960 -0.001 0.000 0.267 250 G C 1.941 176.814 174.900 -0.046 0.000 1.024 250 G CA 0.852 45.942 45.100 -0.017 0.000 0.784 250 G HN 2.674 nan 8.290 nan 0.000 0.507 251 G N -1.347 107.417 108.800 -0.059 0.000 2.175 251 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.244 251 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.244 251 G C 0.967 175.795 174.900 -0.121 0.000 0.982 251 G CA 1.248 46.298 45.100 -0.084 0.000 0.641 251 G HN 1.171 nan 8.290 nan 0.000 0.527 252 Q N -1.022 118.650 119.800 -0.214 0.000 2.197 252 Q HA -0.131 4.209 4.340 -0.001 0.000 0.207 252 Q C 1.658 177.356 176.000 -0.505 0.000 0.984 252 Q CA 1.936 57.485 55.803 -0.423 0.000 0.869 252 Q CB -0.114 28.204 28.738 -0.700 0.000 0.906 252 Q HN 0.824 nan 8.270 nan 0.000 0.426 253 Y N -1.552 118.677 120.300 -0.118 0.000 2.467 253 Y HA 0.278 4.827 4.550 -0.001 0.000 0.250 253 Y C 1.158 177.003 175.900 -0.092 0.000 1.155 253 Y CA -0.144 57.868 58.100 -0.146 0.000 1.249 253 Y CB 1.127 39.419 38.460 -0.280 0.000 1.146 253 Y HN 0.275 nan 8.280 nan 0.000 0.524 254 G N 0.740 109.551 108.800 0.017 0.000 2.496 254 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.243 254 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.243 254 G C -0.352 174.525 174.900 -0.039 0.000 1.176 254 G CA -0.546 44.557 45.100 0.006 0.000 0.940 254 G HN 0.118 nan 8.290 nan 0.000 0.573 255 E N 1.170 121.382 120.200 0.019 0.000 1.972 255 E HA 0.434 4.783 4.350 -0.001 0.000 0.292 255 E C -0.241 176.382 176.600 0.039 0.000 1.193 255 E CA 0.275 56.707 56.400 0.053 0.000 1.228 255 E CB 0.366 30.186 29.700 0.201 0.000 1.167 255 E HN 0.584 nan 8.360 nan 0.000 0.479 256 V N 2.757 122.528 119.914 -0.238 0.000 2.668 256 V HA 0.332 4.452 4.120 -0.001 0.000 0.304 256 V C -0.964 174.917 176.094 -0.355 0.000 1.071 256 V CA -0.903 61.317 62.300 -0.134 0.000 0.894 256 V CB 1.148 32.913 31.823 -0.098 0.000 1.008 256 V HN 0.289 nan 8.190 nan 0.000 0.425 257 Y N 1.178 121.418 120.300 -0.100 0.000 2.485 257 Y HA 0.491 5.040 4.550 -0.001 0.000 0.345 257 Y C 0.385 176.162 175.900 -0.205 0.000 0.998 257 Y CA -0.860 57.147 58.100 -0.155 0.000 1.059 257 Y CB 1.709 40.065 38.460 -0.174 0.000 1.234 257 Y HN 0.694 nan 8.280 nan 0.000 0.461 258 E N 1.280 121.349 120.200 -0.218 0.000 2.316 258 E HA 0.493 4.842 4.350 -0.001 0.000 0.275 258 E C -0.341 176.127 176.600 -0.221 0.000 1.029 258 E CA -0.109 56.119 56.400 -0.286 0.000 0.871 258 E CB 0.592 29.954 29.700 -0.563 0.000 1.022 258 E HN 0.884 nan 8.360 nan 0.000 0.418 259 G N 1.798 110.498 108.800 -0.166 0.000 2.730 259 G HA2 0.535 4.495 3.960 -0.001 0.000 0.289 259 G HA3 0.535 4.495 3.960 -0.001 0.000 0.289 259 G C -1.444 173.413 174.900 -0.072 0.000 1.341 259 G CA -0.541 44.490 45.100 -0.115 0.000 0.932 259 G HN 0.444 nan 8.290 nan 0.000 0.481 260 V N 0.446 120.356 119.914 -0.007 0.000 2.482 260 V HA 0.336 4.455 4.120 -0.001 0.000 0.295 260 V C -1.209 175.001 176.094 0.193 0.000 1.026 260 V CA -0.801 61.540 62.300 0.068 0.000 0.856 260 V CB 1.831 33.677 31.823 0.038 0.000 1.001 260 V HN 0.708 nan 8.190 nan 0.000 0.424 261 W N 5.519 126.844 121.300 0.042 0.000 2.481 261 W HA 0.362 5.022 4.660 -0.001 0.000 0.320 261 W C 1.065 177.621 176.519 0.062 0.000 1.209 261 W CA -0.993 56.406 57.345 0.090 0.000 1.400 261 W CB 0.657 30.226 29.460 0.182 0.000 1.361 261 W HN 0.669 nan 8.180 nan 0.000 0.456 262 K N 3.429 124.002 120.400 0.288 0.000 2.025 262 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 262 K C 2.063 178.607 176.600 -0.094 0.000 1.049 262 K CA 1.232 57.565 56.287 0.076 0.000 0.933 262 K CB 0.089 32.628 32.500 0.065 0.000 0.714 262 K HN 0.295 nan 8.250 nan 0.000 0.438 263 K N 0.281 120.528 120.400 -0.256 0.000 2.031 263 K HA -0.248 4.072 4.320 -0.001 0.000 0.228 263 K C 1.981 178.219 176.600 -0.603 0.000 1.050 263 K CA 2.284 58.186 56.287 -0.642 0.000 0.980 263 K CB -0.404 31.277 32.500 -1.365 0.000 0.738 263 K HN 0.288 nan 8.250 nan 0.000 0.451 264 Y N -0.156 119.926 120.300 -0.362 0.000 2.466 264 Y HA 0.080 4.630 4.550 -0.001 0.000 0.272 264 Y C 0.758 176.591 175.900 -0.112 0.000 1.169 264 Y CA -0.022 57.918 58.100 -0.267 0.000 1.285 264 Y CB 0.533 38.760 38.460 -0.389 0.000 1.078 264 Y HN 0.030 nan 8.280 nan 0.000 0.523 265 S N 0.631 116.360 115.700 0.048 0.000 3.698 265 S HA -0.187 4.282 4.470 -0.001 0.000 0.338 265 S C -0.564 174.087 174.600 0.085 0.000 1.089 265 S CA 0.141 58.373 58.200 0.054 0.000 0.991 265 S CB -1.772 61.443 63.200 0.024 0.000 0.909 265 S HN 0.283 nan 8.310 nan 0.000 0.485 266 L N 2.346 123.662 121.223 0.155 0.000 2.298 266 L HA 0.498 4.838 4.340 -0.001 0.000 0.284 266 L C 0.359 177.310 176.870 0.134 0.000 1.013 266 L CA 0.234 55.175 54.840 0.169 0.000 0.824 266 L CB 1.261 43.487 42.059 0.279 0.000 1.221 266 L HN 0.213 nan 8.230 nan 0.000 0.418 267 T N 4.761 119.328 114.554 0.023 0.000 2.867 267 T HA 0.444 4.794 4.350 -0.001 0.000 0.297 267 T C 0.107 174.822 174.700 0.026 0.000 0.989 267 T CA 0.233 62.271 62.100 -0.104 0.000 1.159 267 T CB 0.310 68.953 68.868 -0.375 0.000 0.928 267 T HN 0.575 nan 8.240 nan 0.000 0.538 268 V N -0.119 119.806 119.914 0.018 0.000 3.156 268 V HA 1.030 5.150 4.120 -0.001 0.000 0.310 268 V C -0.913 175.221 176.094 0.066 0.000 1.234 268 V CA -1.552 60.803 62.300 0.092 0.000 1.065 268 V CB 1.796 33.653 31.823 0.057 0.000 1.088 268 V HN 0.994 nan 8.190 nan 0.000 0.451 269 A N 0.620 123.473 122.820 0.055 0.000 2.356 269 A HA 0.869 5.189 4.320 -0.001 0.000 0.310 269 A C -0.988 176.569 177.584 -0.045 0.000 1.075 269 A CA -0.623 51.425 52.037 0.019 0.000 0.746 269 A CB 1.748 20.748 19.000 0.000 0.000 1.221 269 A HN 1.505 nan 8.150 nan 0.000 0.443 270 V N 2.957 122.834 119.914 -0.062 0.000 2.376 270 V HA 0.325 4.444 4.120 -0.001 0.000 0.287 270 V C 0.113 176.203 176.094 -0.006 0.000 1.015 270 V CA -0.638 61.599 62.300 -0.104 0.000 0.834 270 V CB 1.330 32.981 31.823 -0.287 0.000 1.001 270 V HN 0.894 nan 8.190 nan 0.000 0.428 271 K N 3.297 123.731 120.400 0.056 0.000 2.312 271 K HA 0.502 4.821 4.320 -0.001 0.000 0.287 271 K C 0.078 176.901 176.600 0.371 0.000 1.062 271 K CA -0.070 56.331 56.287 0.190 0.000 0.934 271 K CB 0.777 33.369 32.500 0.153 0.000 1.027 271 K HN 0.791 nan 8.250 nan 0.000 0.478 272 T N 2.852 117.604 114.554 0.329 0.000 2.876 272 T HA 0.481 4.830 4.350 -0.001 0.000 0.277 272 T C -1.219 173.546 174.700 0.109 0.000 0.997 272 T CA -0.773 61.487 62.100 0.267 0.000 0.966 272 T CB 0.787 69.767 68.868 0.186 0.000 1.312 272 T HN 0.340 nan 8.240 nan 0.000 0.598 273 L N 0.832 122.025 121.223 -0.052 0.000 2.470 273 L HA 0.617 4.956 4.340 -0.001 0.000 0.268 273 L C -0.148 176.709 176.870 -0.023 0.000 0.964 273 L CA -0.736 54.004 54.840 -0.166 0.000 0.839 273 L CB 0.706 42.467 42.059 -0.496 0.000 1.276 273 L HN 0.793 nan 8.230 nan 0.000 0.403 274 K N 2.376 122.780 120.400 0.006 0.000 2.355 274 K HA 0.638 4.958 4.320 -0.001 0.000 0.270 274 K C 0.518 177.125 176.600 0.011 0.000 1.003 274 K CA 0.519 56.820 56.287 0.024 0.000 0.957 274 K CB -0.505 32.014 32.500 0.031 0.000 0.939 274 K HN 0.947 nan 8.250 nan 0.000 0.482 279 E N 0.044 120.223 120.200 -0.035 0.000 2.995 279 E HA 0.636 4.985 4.350 -0.001 0.000 0.203 279 E C 1.068 177.648 176.600 -0.034 0.000 0.980 279 E CA 1.002 57.389 56.400 -0.021 0.000 1.172 279 E CB -0.745 28.960 29.700 0.009 0.000 1.088 279 E HN 1.019 nan 8.360 nan 0.000 0.463 280 V N 0.500 120.350 119.914 -0.108 0.000 2.307 280 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 280 V C 2.505 178.532 176.094 -0.112 0.000 1.045 280 V CA 1.970 64.142 62.300 -0.213 0.000 1.024 280 V CB -0.126 31.509 31.823 -0.315 0.000 0.651 280 V HN 0.677 nan 8.190 nan 0.000 0.449 281 E N 0.235 120.392 120.200 -0.072 0.000 2.136 281 E HA -0.331 4.019 4.350 -0.001 0.000 0.202 281 E C 2.224 178.811 176.600 -0.022 0.000 1.019 281 E CA 2.272 58.647 56.400 -0.041 0.000 0.819 281 E CB 0.016 29.699 29.700 -0.027 0.000 0.739 281 E HN 0.690 nan 8.360 nan 0.000 0.458 282 E N -0.706 119.492 120.200 -0.004 0.000 2.112 282 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 282 E C 1.855 178.464 176.600 0.016 0.000 0.979 282 E CA 0.545 56.947 56.400 0.003 0.000 0.814 282 E CB -0.436 29.270 29.700 0.010 0.000 0.762 282 E HN 0.225 nan 8.360 nan 0.000 0.460 283 F N -0.032 119.848 119.950 -0.117 0.000 2.134 283 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 283 F C 1.588 177.312 175.800 -0.126 0.000 1.097 283 F CA 0.956 58.882 58.000 -0.124 0.000 1.264 283 F CB 0.014 38.907 39.000 -0.177 0.000 1.001 283 F HN 0.102 nan 8.300 nan 0.000 0.479 284 L N 0.925 122.163 121.223 0.025 0.000 2.109 284 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 284 L C 2.756 179.584 176.870 -0.070 0.000 1.086 284 L CA 2.247 57.070 54.840 -0.028 0.000 0.760 284 L CB -1.681 40.362 42.059 -0.026 0.000 0.910 284 L HN 0.130 nan 8.230 nan 0.000 0.437 285 K N -0.264 120.098 120.400 -0.063 0.000 2.063 285 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 285 K C 2.095 178.632 176.600 -0.104 0.000 1.048 285 K CA 1.799 58.048 56.287 -0.062 0.000 0.928 285 K CB -0.982 31.492 32.500 -0.043 0.000 0.713 285 K HN 0.526 nan 8.250 nan 0.000 0.442 286 E N -0.313 119.791 120.200 -0.160 0.000 2.033 286 E HA -0.178 4.171 4.350 -0.001 0.000 0.199 286 E C 2.379 178.821 176.600 -0.263 0.000 1.011 286 E CA 1.230 57.493 56.400 -0.227 0.000 0.815 286 E CB -0.295 29.219 29.700 -0.311 0.000 0.755 286 E HN 0.528 nan 8.360 nan 0.000 0.451 287 A N 1.296 123.931 122.820 -0.309 0.000 1.903 287 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 287 A C 2.428 179.867 177.584 -0.242 0.000 1.191 287 A CA 2.652 54.523 52.037 -0.276 0.000 0.638 287 A CB -1.091 17.790 19.000 -0.198 0.000 0.823 287 A HN 0.463 nan 8.150 nan 0.000 0.451 288 A N -0.874 121.853 122.820 -0.156 0.000 1.902 288 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 288 A C 2.231 179.758 177.584 -0.094 0.000 1.181 288 A CA 1.926 53.901 52.037 -0.103 0.000 0.623 288 A CB -0.920 18.054 19.000 -0.043 0.000 0.818 288 A HN 0.519 nan 8.150 nan 0.000 0.443 289 V N -0.386 119.474 119.914 -0.090 0.000 2.427 289 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 289 V C 2.539 178.518 176.094 -0.191 0.000 1.051 289 V CA 2.040 64.306 62.300 -0.056 0.000 1.048 289 V CB -0.728 31.076 31.823 -0.033 0.000 0.666 289 V HN 0.555 nan 8.190 nan 0.000 0.456 290 M N -0.702 118.743 119.600 -0.258 0.000 2.394 290 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 290 M C 2.190 178.248 176.300 -0.403 0.000 1.073 290 M CA 1.393 56.500 55.300 -0.322 0.000 1.111 290 M CB -0.317 32.083 32.600 -0.333 0.000 1.401 290 M HN 0.269 nan 8.290 nan 0.000 0.448 291 K N -0.006 120.129 120.400 -0.441 0.000 2.097 291 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 291 K C 1.886 178.421 176.600 -0.108 0.000 1.049 291 K CA 1.624 57.607 56.287 -0.507 0.000 0.933 291 K CB -0.025 32.220 32.500 -0.425 0.000 0.717 291 K HN 0.252 nan 8.250 nan 0.000 0.442 292 E N 0.773 120.946 120.200 -0.045 0.000 2.285 292 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 292 E C 1.038 177.663 176.600 0.041 0.000 0.997 292 E CA 0.719 57.159 56.400 0.066 0.000 0.845 292 E CB -0.639 29.164 29.700 0.170 0.000 0.782 292 E HN 0.481 nan 8.360 nan 0.000 0.491 293 I N -1.929 118.587 120.570 -0.091 0.000 2.392 293 I HA 0.812 4.982 4.170 -0.001 0.000 0.295 293 I C -0.293 175.827 176.117 0.004 0.000 0.985 293 I CA -1.026 60.263 61.300 -0.018 0.000 1.221 293 I CB 1.452 39.328 38.000 -0.207 0.000 1.366 293 I HN -0.029 nan 8.210 nan 0.000 0.467 294 K N 3.779 124.203 120.400 0.040 0.000 2.535 294 K HA 0.680 5.000 4.320 -0.001 0.000 0.251 294 K C -1.893 174.445 176.600 -0.436 0.000 0.942 294 K CA -0.708 55.509 56.287 -0.116 0.000 0.798 294 K CB 1.422 33.926 32.500 0.008 0.000 1.267 294 K HN 1.036 nan 8.250 nan 0.000 0.434 295 H N 1.978 120.747 119.070 -0.502 0.000 3.121 295 H HA 0.428 4.984 4.556 -0.001 0.000 0.337 295 H C -2.234 172.909 175.328 -0.309 0.000 1.198 295 H CA -0.989 54.705 56.048 -0.591 0.000 1.274 295 H CB 2.719 31.888 29.762 -0.988 0.000 1.954 295 H HN 0.384 nan 8.280 nan 0.000 0.531 296 P HA -0.085 nan 4.420 nan 0.000 0.222 296 P C -0.342 176.940 177.300 -0.029 0.000 1.142 296 P CA 1.271 64.239 63.100 -0.219 0.000 0.788 296 P CB 0.172 31.718 31.700 -0.256 0.000 0.767 297 N N -1.330 117.498 118.700 0.213 0.000 2.291 297 N HA 0.240 4.980 4.740 -0.001 0.000 0.244 297 N C -0.330 175.171 175.510 -0.016 0.000 1.216 297 N CA -0.176 52.920 53.050 0.077 0.000 0.879 297 N CB 0.373 38.885 38.487 0.041 0.000 1.167 297 N HN 0.059 nan 8.380 nan 0.000 0.515 298 L N 0.664 121.877 121.223 -0.017 0.000 2.346 298 L HA 0.456 4.795 4.340 -0.001 0.000 0.274 298 L C -0.087 176.735 176.870 -0.081 0.000 1.007 298 L CA -1.155 53.631 54.840 -0.090 0.000 0.818 298 L CB 2.200 44.179 42.059 -0.132 0.000 1.284 298 L HN -0.085 nan 8.230 nan 0.000 0.424 299 V N 3.893 123.757 119.914 -0.083 0.000 2.493 299 V HA -0.041 4.079 4.120 -0.001 0.000 0.292 299 V C 0.371 176.424 176.094 -0.068 0.000 1.016 299 V CA 0.097 62.361 62.300 -0.061 0.000 1.097 299 V CB 1.116 32.917 31.823 -0.036 0.000 0.947 299 V HN 0.877 nan 8.190 nan 0.000 0.479 300 Q N 5.683 125.456 119.800 -0.044 0.000 2.286 300 Q HA 0.181 4.521 4.340 -0.001 0.000 0.265 300 Q C -0.414 175.569 176.000 -0.028 0.000 1.080 300 Q CA -0.702 55.084 55.803 -0.028 0.000 0.906 300 Q CB 0.909 29.651 28.738 0.007 0.000 1.227 300 Q HN 0.783 nan 8.270 nan 0.000 0.409 301 L N 5.383 126.559 121.223 -0.078 0.000 2.534 301 L HA -0.019 4.321 4.340 -0.001 0.000 0.271 301 L C -0.114 176.779 176.870 0.038 0.000 1.178 301 L CA 0.861 55.625 54.840 -0.126 0.000 0.907 301 L CB 0.413 42.257 42.059 -0.359 0.000 1.164 301 L HN 0.911 nan 8.230 nan 0.000 0.482 302 L N 4.667 125.926 121.223 0.059 0.000 2.316 302 L HA 0.478 4.817 4.340 -0.001 0.000 0.207 302 L C 1.042 178.035 176.870 0.205 0.000 1.070 302 L CA 0.455 55.388 54.840 0.156 0.000 0.820 302 L CB -0.178 41.902 42.059 0.036 0.000 0.992 302 L HN 0.840 nan 8.230 nan 0.000 0.466 303 G N -0.550 108.304 108.800 0.090 0.000 2.466 303 G HA2 0.470 4.430 3.960 -0.001 0.000 0.291 303 G HA3 0.470 4.430 3.960 -0.001 0.000 0.291 303 G C -1.804 173.132 174.900 0.059 0.000 1.460 303 G CA 0.026 45.205 45.100 0.131 0.000 0.791 303 G HN -0.120 nan 8.290 nan 0.000 0.505 304 V N -3.801 116.185 119.914 0.120 0.000 3.141 304 V HA 0.869 4.989 4.120 -0.001 0.000 0.312 304 V C -0.566 175.607 176.094 0.133 0.000 1.157 304 V CA -1.161 61.215 62.300 0.126 0.000 1.041 304 V CB 1.674 33.565 31.823 0.113 0.000 1.071 304 V HN 1.264 nan 8.190 nan 0.000 0.441 305 C N 1.482 120.880 119.300 0.164 0.000 2.801 305 C HA 0.605 5.065 4.460 -0.001 0.000 0.296 305 C C 1.001 176.078 174.990 0.145 0.000 1.054 305 C CA 0.317 59.362 59.018 0.044 0.000 1.442 305 C CB -0.108 27.507 27.740 -0.208 0.000 1.860 305 C HN 1.074 nan 8.230 nan 0.000 0.459 306 T N -3.027 111.648 114.554 0.201 0.000 3.174 306 T HA 0.234 4.583 4.350 -0.001 0.000 0.269 306 T C 1.373 176.209 174.700 0.227 0.000 1.017 306 T CA 0.436 62.778 62.100 0.402 0.000 0.899 306 T CB 0.116 69.192 68.868 0.347 0.000 1.077 306 T HN 0.624 nan 8.240 nan 0.000 0.552 307 R N 0.667 121.165 120.500 -0.004 0.000 2.142 307 R HA 0.712 5.052 4.340 -0.001 0.000 0.204 307 R C 0.984 177.197 176.300 -0.145 0.000 1.059 307 R CA 1.058 57.137 56.100 -0.035 0.000 1.055 307 R CB -0.725 29.556 30.300 -0.030 0.000 0.976 307 R HN 0.750 nan 8.270 nan 0.000 0.483 308 E N 1.234 121.253 120.200 -0.302 0.000 2.290 308 E HA 0.601 4.950 4.350 -0.001 0.000 0.274 308 E C -3.041 173.171 176.600 -0.646 0.000 0.889 308 E CA -2.217 53.960 56.400 -0.371 0.000 0.760 308 E CB 1.707 31.268 29.700 -0.233 0.000 1.206 308 E HN 0.269 nan 8.360 nan 0.000 0.419 309 P HA 0.199 nan 4.420 nan 0.000 0.264 309 P C -2.149 174.905 177.300 -0.410 0.000 1.193 309 P CA -0.565 62.108 63.100 -0.711 0.000 0.763 309 P CB 0.034 31.501 31.700 -0.388 0.000 0.810 310 P HA 0.203 nan 4.420 nan 0.000 0.276 310 P C -0.792 176.212 177.300 -0.493 0.000 1.230 310 P CA -0.124 62.783 63.100 -0.321 0.000 0.776 310 P CB 0.426 32.063 31.700 -0.104 0.000 0.888 311 F N 1.833 121.693 119.950 -0.151 0.000 2.443 311 F HA 0.298 4.824 4.527 -0.001 0.000 0.353 311 F C 0.734 176.689 175.800 0.259 0.000 1.101 311 F CA 0.279 58.237 58.000 -0.071 0.000 1.226 311 F CB 0.458 39.321 39.000 -0.229 0.000 1.140 311 F HN 0.237 nan 8.300 nan 0.000 0.557 312 Y N 3.088 123.582 120.300 0.323 0.000 2.499 312 Y HA 0.629 5.178 4.550 -0.001 0.000 0.347 312 Y C -0.235 175.849 175.900 0.308 0.000 0.987 312 Y CA -1.357 56.905 58.100 0.271 0.000 1.044 312 Y CB 2.333 40.847 38.460 0.091 0.000 1.245 312 Y HN 0.238 nan 8.280 nan 0.000 0.461 313 I N 4.236 125.023 120.570 0.361 0.000 2.509 313 I HA 0.413 4.582 4.170 -0.001 0.000 0.293 313 I C -1.056 175.076 176.117 0.025 0.000 1.020 313 I CA -0.823 60.526 61.300 0.081 0.000 1.088 313 I CB 2.345 40.263 38.000 -0.137 0.000 1.267 313 I HN 0.432 nan 8.210 nan 0.000 0.430 314 I N 4.903 125.455 120.570 -0.030 0.000 2.447 314 I HA 0.329 4.498 4.170 -0.001 0.000 0.287 314 I C 0.090 176.163 176.117 -0.075 0.000 1.023 314 I CA -0.125 61.131 61.300 -0.074 0.000 1.083 314 I CB 2.194 40.106 38.000 -0.147 0.000 1.245 314 I HN 0.584 nan 8.210 nan 0.000 0.434 315 T N 1.205 115.729 114.554 -0.050 0.000 2.930 315 T HA 0.508 4.858 4.350 -0.001 0.000 0.290 315 T C -0.232 174.482 174.700 0.022 0.000 1.052 315 T CA -0.980 61.106 62.100 -0.024 0.000 1.017 315 T CB 1.531 70.379 68.868 -0.034 0.000 1.137 315 T HN 0.647 nan 8.240 nan 0.000 0.511 316 E N 0.653 120.881 120.200 0.048 0.000 2.492 316 E HA 0.051 4.401 4.350 -0.001 0.000 0.266 316 E C -1.185 175.472 176.600 0.096 0.000 1.047 316 E CA -0.562 55.890 56.400 0.086 0.000 0.968 316 E CB 0.202 29.937 29.700 0.058 0.000 0.960 316 E HN 0.588 nan 8.360 nan 0.000 0.452 317 F N 3.253 123.186 119.950 -0.028 0.000 2.444 317 F HA 0.359 4.886 4.527 -0.001 0.000 0.342 317 F C -0.658 175.114 175.800 -0.048 0.000 1.121 317 F CA -1.190 56.777 58.000 -0.055 0.000 0.997 317 F CB 1.343 40.314 39.000 -0.048 0.000 1.130 317 F HN 0.340 nan 8.300 nan 0.000 0.454 318 M N 6.145 125.291 119.600 -0.757 0.000 2.080 318 M HA 0.148 4.628 4.480 -0.001 0.000 0.350 318 M C 1.126 176.997 176.300 -0.714 0.000 1.173 318 M CA -0.181 54.815 55.300 -0.506 0.000 1.052 318 M CB 1.254 33.676 32.600 -0.296 0.000 1.577 318 M HN 0.762 nan 8.290 nan 0.000 0.455 319 T N 2.088 116.421 114.554 -0.368 0.000 2.737 319 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 319 T C 1.075 175.486 174.700 -0.483 0.000 1.040 319 T CA 2.067 63.964 62.100 -0.339 0.000 1.142 319 T CB -0.196 68.474 68.868 -0.330 0.000 0.861 319 T HN 0.558 nan 8.240 nan 0.000 0.456 320 Y N 0.644 120.857 120.300 -0.144 0.000 2.457 320 Y HA 0.408 4.958 4.550 -0.001 0.000 0.263 320 Y C 1.687 177.560 175.900 -0.045 0.000 1.164 320 Y CA -0.020 58.046 58.100 -0.057 0.000 1.274 320 Y CB 0.046 38.445 38.460 -0.102 0.000 1.097 320 Y HN 0.405 nan 8.280 nan 0.000 0.523 321 G N 1.442 110.199 108.800 -0.072 0.000 2.632 321 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.224 321 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.224 321 G C -0.372 174.560 174.900 0.054 0.000 1.341 321 G CA -0.413 44.669 45.100 -0.030 0.000 0.880 321 G HN 0.450 nan 8.290 nan 0.000 0.566 322 N N 0.342 119.140 118.700 0.164 0.000 2.518 322 N HA 0.245 4.985 4.740 -0.001 0.000 0.266 322 N C 1.465 177.096 175.510 0.201 0.000 1.196 322 N CA 0.125 53.310 53.050 0.225 0.000 0.947 322 N CB 1.762 40.457 38.487 0.346 0.000 1.098 322 N HN 0.976 nan 8.380 nan 0.000 0.450 323 L N 2.215 123.536 121.223 0.163 0.000 2.191 323 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 323 L C 2.090 179.089 176.870 0.216 0.000 1.103 323 L CA 1.092 56.033 54.840 0.168 0.000 0.769 323 L CB -0.647 41.462 42.059 0.083 0.000 0.908 323 L HN 0.728 nan 8.230 nan 0.000 0.438 324 L N -0.427 120.908 121.223 0.187 0.000 2.017 324 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 324 L C 2.027 179.002 176.870 0.175 0.000 1.073 324 L CA 1.974 56.919 54.840 0.174 0.000 0.745 324 L CB -0.936 41.221 42.059 0.163 0.000 0.894 324 L HN 0.333 nan 8.230 nan 0.000 0.432 325 D N -1.998 118.511 120.400 0.182 0.000 2.224 325 D HA -0.208 4.431 4.640 -0.001 0.000 0.205 325 D C 1.963 178.372 176.300 0.180 0.000 0.965 325 D CA 1.102 55.198 54.000 0.159 0.000 0.852 325 D CB -0.167 40.722 40.800 0.148 0.000 0.947 325 D HN 0.438 nan 8.370 nan 0.000 0.494 326 Y N 1.803 122.168 120.300 0.108 0.000 2.114 326 Y HA -0.166 4.383 4.550 -0.001 0.000 0.284 326 Y C 2.257 178.221 175.900 0.106 0.000 1.143 326 Y CA 1.327 59.491 58.100 0.107 0.000 1.135 326 Y CB -0.473 38.049 38.460 0.103 0.000 0.980 326 Y HN -0.142 nan 8.280 nan 0.000 0.499 327 L N -0.126 121.176 121.223 0.132 0.000 2.079 327 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 327 L C 2.592 179.525 176.870 0.106 0.000 1.081 327 L CA 1.721 56.626 54.840 0.109 0.000 0.752 327 L CB -0.539 41.595 42.059 0.125 0.000 0.896 327 L HN 0.182 nan 8.230 nan 0.000 0.433 328 R N -0.045 120.504 120.500 0.081 0.000 2.075 328 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 328 R C 1.871 178.169 176.300 -0.003 0.000 1.126 328 R CA 1.325 57.459 56.100 0.056 0.000 0.963 328 R CB -0.132 30.211 30.300 0.072 0.000 0.858 328 R HN 0.442 nan 8.270 nan 0.000 0.435 329 E N 0.031 120.217 120.200 -0.025 0.000 2.474 329 E HA -0.003 4.346 4.350 -0.001 0.000 0.194 329 E C 0.571 177.103 176.600 -0.113 0.000 1.041 329 E CA -0.137 56.234 56.400 -0.047 0.000 0.874 329 E CB 0.261 29.961 29.700 0.000 0.000 0.914 329 E HN 0.360 nan 8.360 nan 0.000 0.498 330 C N 1.124 120.303 119.300 -0.202 0.000 2.700 330 C HA 0.234 4.694 4.460 -0.001 0.000 0.397 330 C C 0.693 175.586 174.990 -0.162 0.000 1.301 330 C CA -1.385 57.475 59.018 -0.263 0.000 2.219 330 C CB 0.063 27.560 27.740 -0.405 0.000 2.699 330 C HN 0.156 nan 8.230 nan 0.000 0.669 331 N N 1.406 120.031 118.700 -0.124 0.000 2.399 331 N HA 0.158 4.898 4.740 -0.001 0.000 0.259 331 N C 1.125 176.581 175.510 -0.090 0.000 1.160 331 N CA 0.054 53.050 53.050 -0.089 0.000 0.946 331 N CB 0.108 38.570 38.487 -0.040 0.000 1.156 331 N HN 0.716 nan 8.380 nan 0.000 0.489 332 R N 1.873 122.284 120.500 -0.149 0.000 2.237 332 R HA -0.035 4.304 4.340 -0.001 0.000 0.219 332 R C 1.012 177.277 176.300 -0.059 0.000 1.080 332 R CA 0.601 56.604 56.100 -0.161 0.000 0.995 332 R CB 0.210 30.271 30.300 -0.398 0.000 0.875 332 R HN 0.604 nan 8.270 nan 0.000 0.462 333 Q N 0.614 120.384 119.800 -0.051 0.000 2.123 333 Q HA -0.141 4.198 4.340 -0.001 0.000 0.199 333 Q C 1.811 177.815 176.000 0.006 0.000 0.966 333 Q CA 1.294 57.086 55.803 -0.019 0.000 0.845 333 Q CB 0.066 28.794 28.738 -0.018 0.000 0.907 333 Q HN 0.478 nan 8.270 nan 0.000 0.439 334 E N 0.102 120.310 120.200 0.014 0.000 2.060 334 E HA -0.033 4.316 4.350 -0.001 0.000 0.189 334 E C 0.008 176.617 176.600 0.015 0.000 0.974 334 E CA 0.326 56.753 56.400 0.047 0.000 0.808 334 E CB 0.573 30.323 29.700 0.083 0.000 0.768 334 E HN -0.003 nan 8.360 nan 0.000 0.453 335 V N 4.713 124.631 119.914 0.008 0.000 2.223 335 V HA 0.043 4.162 4.120 -0.001 0.000 0.249 335 V C -0.075 176.075 176.094 0.092 0.000 1.233 335 V CA -0.405 61.887 62.300 -0.012 0.000 1.131 335 V CB -0.729 31.122 31.823 0.046 0.000 1.298 335 V HN 0.287 nan 8.190 nan 0.000 0.498 336 N N 3.652 122.367 118.700 0.026 0.000 2.725 336 N HA 0.545 5.284 4.740 -0.001 0.000 0.312 336 N C 1.303 176.844 175.510 0.053 0.000 1.295 336 N CA -0.223 52.869 53.050 0.071 0.000 0.914 336 N CB 0.884 39.396 38.487 0.040 0.000 1.177 336 N HN 0.183 nan 8.380 nan 0.000 0.601 337 A N -0.100 122.755 122.820 0.060 0.000 1.884 337 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 337 A C 2.156 179.778 177.584 0.064 0.000 1.197 337 A CA 3.018 55.083 52.037 0.047 0.000 0.637 337 A CB -1.386 17.643 19.000 0.050 0.000 0.827 337 A HN 0.736 nan 8.150 nan 0.000 0.450 338 V N -0.422 119.549 119.914 0.095 0.000 2.407 338 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 338 V C 2.236 178.439 176.094 0.181 0.000 1.055 338 V CA 2.556 64.973 62.300 0.195 0.000 1.049 338 V CB -0.625 31.322 31.823 0.207 0.000 0.662 338 V HN 0.301 nan 8.190 nan 0.000 0.455 339 V N 0.482 120.428 119.914 0.053 0.000 2.343 339 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 339 V C 2.585 178.646 176.094 -0.055 0.000 1.051 339 V CA 2.388 64.673 62.300 -0.025 0.000 1.036 339 V CB -0.688 30.970 31.823 -0.275 0.000 0.654 339 V HN 0.545 nan 8.190 nan 0.000 0.451 340 L N -0.901 120.268 121.223 -0.090 0.000 2.046 340 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 340 L C 2.475 179.242 176.870 -0.171 0.000 1.077 340 L CA 1.227 55.967 54.840 -0.168 0.000 0.747 340 L CB -0.618 41.308 42.059 -0.223 0.000 0.896 340 L HN 0.330 nan 8.230 nan 0.000 0.432 341 L N -0.922 120.250 121.223 -0.084 0.000 2.093 341 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 341 L C 2.466 179.168 176.870 -0.280 0.000 1.085 341 L CA 1.646 56.441 54.840 -0.075 0.000 0.755 341 L CB -0.670 41.486 42.059 0.161 0.000 0.904 341 L HN 0.191 nan 8.230 nan 0.000 0.435 342 Y N -0.588 119.371 120.300 -0.567 0.000 2.242 342 Y HA -0.208 4.341 4.550 -0.001 0.000 0.291 342 Y C 2.301 177.927 175.900 -0.457 0.000 1.137 342 Y CA 1.685 59.269 58.100 -0.860 0.000 1.181 342 Y CB -0.326 37.630 38.460 -0.841 0.000 0.989 342 Y HN 0.186 nan 8.280 nan 0.000 0.527 343 M N -0.263 119.075 119.600 -0.438 0.000 2.108 343 M HA -0.220 4.259 4.480 -0.001 0.000 0.261 343 M C 2.451 178.527 176.300 -0.374 0.000 1.066 343 M CA 1.943 56.994 55.300 -0.415 0.000 1.107 343 M CB -0.598 31.850 32.600 -0.253 0.000 1.356 343 M HN 0.388 nan 8.290 nan 0.000 0.406 344 A N -0.021 122.549 122.820 -0.416 0.000 1.897 344 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 344 A C 2.184 179.469 177.584 -0.499 0.000 1.181 344 A CA 2.019 53.749 52.037 -0.511 0.000 0.620 344 A CB -1.142 17.318 19.000 -0.900 0.000 0.821 344 A HN 0.465 nan 8.150 nan 0.000 0.443 345 T N 0.467 114.718 114.554 -0.504 0.000 2.653 345 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 345 T C 2.010 176.684 174.700 -0.042 0.000 1.035 345 T CA 1.988 64.000 62.100 -0.146 0.000 1.154 345 T CB -0.389 68.439 68.868 -0.066 0.000 0.862 345 T HN 0.636 nan 8.240 nan 0.000 0.441 346 Q N -0.000 119.666 119.800 -0.223 0.000 2.167 346 Q HA 0.028 4.367 4.340 -0.001 0.000 0.202 346 Q C 2.356 178.273 176.000 -0.139 0.000 0.970 346 Q CA 1.044 56.736 55.803 -0.185 0.000 0.855 346 Q CB -0.340 28.178 28.738 -0.367 0.000 0.911 346 Q HN 0.550 nan 8.270 nan 0.000 0.438 347 I N 0.427 120.922 120.570 -0.126 0.000 2.286 347 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 347 I C 2.513 178.548 176.117 -0.138 0.000 1.104 347 I CA 1.180 62.435 61.300 -0.075 0.000 1.397 347 I CB -0.284 37.760 38.000 0.072 0.000 1.072 347 I HN 0.182 nan 8.210 nan 0.000 0.417 348 S N -0.518 115.131 115.700 -0.085 0.000 2.399 348 S HA -0.198 4.271 4.470 -0.001 0.000 0.231 348 S C 2.124 176.612 174.600 -0.186 0.000 1.022 348 S CA 1.422 59.491 58.200 -0.219 0.000 0.983 348 S CB -0.593 62.637 63.200 0.050 0.000 0.803 348 S HN 0.434 nan 8.310 nan 0.000 0.480 349 S N 2.295 117.897 115.700 -0.163 0.000 2.348 349 S HA 0.001 4.471 4.470 -0.001 0.000 0.221 349 S C 2.216 176.515 174.600 -0.502 0.000 1.033 349 S CA 1.281 59.252 58.200 -0.382 0.000 1.010 349 S CB -1.060 61.995 63.200 -0.242 0.000 0.891 349 S HN 0.803 nan 8.310 nan 0.000 0.442 350 A N 1.676 124.156 122.820 -0.567 0.000 1.948 350 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 350 A C 2.247 179.530 177.584 -0.501 0.000 1.177 350 A CA 1.928 53.518 52.037 -0.745 0.000 0.636 350 A CB -0.592 18.157 19.000 -0.419 0.000 0.815 350 A HN 0.574 nan 8.150 nan 0.000 0.449 351 M N -1.133 118.137 119.600 -0.550 0.000 2.334 351 M HA -0.001 4.479 4.480 -0.001 0.000 0.266 351 M C 1.938 177.919 176.300 -0.531 0.000 1.082 351 M CA 1.252 56.071 55.300 -0.802 0.000 1.141 351 M CB -1.219 30.337 32.600 -1.740 0.000 1.380 351 M HN 0.691 nan 8.290 nan 0.000 0.440 352 E N -0.295 119.735 120.200 -0.283 0.000 2.085 352 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 352 E C 2.039 178.628 176.600 -0.018 0.000 0.994 352 E CA 1.357 57.737 56.400 -0.032 0.000 0.801 352 E CB -0.189 29.500 29.700 -0.018 0.000 0.743 352 E HN 0.497 nan 8.360 nan 0.000 0.453 353 Y N 1.127 121.300 120.300 -0.211 0.000 2.145 353 Y HA -0.207 4.343 4.550 -0.001 0.000 0.286 353 Y C 1.996 177.866 175.900 -0.051 0.000 1.145 353 Y CA 1.713 59.743 58.100 -0.118 0.000 1.148 353 Y CB -0.296 38.047 38.460 -0.194 0.000 0.981 353 Y HN 0.014 nan 8.280 nan 0.000 0.507 354 L N 0.365 121.533 121.223 -0.091 0.000 2.079 354 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 354 L C 2.588 179.470 176.870 0.019 0.000 1.081 354 L CA 1.942 56.751 54.840 -0.052 0.000 0.752 354 L CB -0.680 41.374 42.059 -0.008 0.000 0.896 354 L HN 0.408 nan 8.230 nan 0.000 0.433 355 E N 0.771 120.987 120.200 0.027 0.000 2.012 355 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 355 E C 2.180 178.791 176.600 0.018 0.000 1.007 355 E CA 1.507 57.959 56.400 0.088 0.000 0.816 355 E CB 0.007 29.821 29.700 0.189 0.000 0.762 355 E HN 0.260 nan 8.360 nan 0.000 0.451 356 K N 0.189 120.578 120.400 -0.018 0.000 2.071 356 K HA -0.214 4.106 4.320 -0.001 0.000 0.217 356 K C 1.977 178.524 176.600 -0.088 0.000 1.054 356 K CA 2.132 58.386 56.287 -0.054 0.000 0.937 356 K CB -0.094 32.361 32.500 -0.075 0.000 0.719 356 K HN 0.081 nan 8.250 nan 0.000 0.454 357 K N 0.646 120.959 120.400 -0.144 0.000 2.551 357 K HA 0.012 4.331 4.320 -0.001 0.000 0.192 357 K C -0.038 176.505 176.600 -0.095 0.000 1.027 357 K CA 0.167 56.415 56.287 -0.065 0.000 1.059 357 K CB -0.038 32.468 32.500 0.010 0.000 0.831 357 K HN 0.275 nan 8.250 nan 0.000 0.508 358 N N 0.338 118.984 118.700 -0.089 0.000 2.725 358 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 358 N C -0.743 174.609 175.510 -0.263 0.000 1.103 358 N CA 1.033 53.989 53.050 -0.157 0.000 0.707 358 N CB -1.466 36.901 38.487 -0.200 0.000 1.043 358 N HN 0.104 nan 8.380 nan 0.000 0.553 359 F N 0.387 120.300 119.950 -0.061 0.000 2.403 359 F HA 0.591 5.118 4.527 -0.001 0.000 0.326 359 F C 1.168 176.968 175.800 -0.000 0.000 1.081 359 F CA -0.548 57.425 58.000 -0.045 0.000 1.041 359 F CB 0.961 39.918 39.000 -0.071 0.000 1.234 359 F HN -0.166 nan 8.300 nan 0.000 0.503 360 I N 1.675 122.370 120.570 0.209 0.000 2.465 360 I HA 0.182 4.352 4.170 -0.001 0.000 0.291 360 I C 0.863 177.071 176.117 0.151 0.000 1.014 360 I CA -0.452 60.956 61.300 0.181 0.000 1.093 360 I CB 1.644 39.736 38.000 0.155 0.000 1.267 360 I HN 0.654 nan 8.210 nan 0.000 0.431 361 H N 5.922 125.050 119.070 0.097 0.000 2.276 361 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 361 H C 1.245 176.597 175.328 0.039 0.000 1.073 361 H CA 2.100 58.174 56.048 0.044 0.000 1.311 361 H CB 0.441 30.218 29.762 0.026 0.000 1.379 361 H HN 0.613 nan 8.280 nan 0.000 0.494 362 R N -1.049 119.640 120.500 0.314 0.000 3.415 362 R HA -0.168 4.171 4.340 -0.001 0.000 0.433 362 R C -0.508 175.939 176.300 0.245 0.000 0.524 362 R CA 1.354 57.565 56.100 0.185 0.000 1.484 362 R CB -1.361 28.882 30.300 -0.095 0.000 2.053 362 R HN 0.393 nan 8.270 nan 0.000 0.346 363 D N 0.422 121.054 120.400 0.386 0.000 3.060 363 D HA 0.174 4.813 4.640 -0.001 0.000 0.326 363 D C -1.249 175.081 176.300 0.049 0.000 1.253 363 D CA -0.337 53.815 54.000 0.252 0.000 0.737 363 D CB 0.300 41.249 40.800 0.249 0.000 1.260 363 D HN 0.059 nan 8.370 nan 0.000 0.542 364 L N 1.519 122.692 121.223 -0.082 0.000 2.349 364 L HA 0.776 5.115 4.340 -0.001 0.000 0.275 364 L C -0.528 176.298 176.870 -0.073 0.000 1.115 364 L CA 0.292 54.943 54.840 -0.315 0.000 0.820 364 L CB 0.931 42.866 42.059 -0.206 0.000 1.135 364 L HN 0.289 nan 8.230 nan 0.000 0.445 365 A N 3.544 126.288 122.820 -0.127 0.000 2.569 365 A HA 0.624 4.944 4.320 -0.001 0.000 0.292 365 A C 0.228 177.789 177.584 -0.038 0.000 1.032 365 A CA -0.140 51.813 52.037 -0.141 0.000 0.669 365 A CB 0.063 18.690 19.000 -0.622 0.000 1.290 365 A HN 1.104 nan 8.150 nan 0.000 0.422 366 A N 0.602 123.471 122.820 0.081 0.000 2.070 366 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 366 A C 1.842 179.475 177.584 0.082 0.000 1.159 366 A CA 1.807 53.895 52.037 0.086 0.000 0.656 366 A CB -0.545 18.540 19.000 0.141 0.000 0.800 366 A HN 1.075 nan 8.150 nan 0.000 0.453 367 R N -1.122 119.411 120.500 0.055 0.000 2.280 367 R HA 0.066 4.406 4.340 -0.001 0.000 0.207 367 R C 0.377 176.819 176.300 0.237 0.000 1.043 367 R CA 1.209 57.392 56.100 0.137 0.000 1.006 367 R CB -0.315 30.028 30.300 0.073 0.000 0.885 367 R HN 0.244 nan 8.270 nan 0.000 0.467 368 N N 0.166 118.882 118.700 0.027 0.000 2.251 368 N HA 0.136 4.876 4.740 -0.001 0.000 0.217 368 N C -1.034 174.333 175.510 -0.237 0.000 1.124 368 N CA -0.081 52.809 53.050 -0.268 0.000 0.843 368 N CB 0.573 38.900 38.487 -0.267 0.000 1.024 368 N HN 0.158 nan 8.380 nan 0.000 0.501 369 C N 0.508 119.810 119.300 0.003 0.000 2.614 369 C HA 0.637 5.097 4.460 -0.001 0.000 0.320 369 C C 0.015 175.058 174.990 0.088 0.000 1.200 369 C CA -0.865 58.151 59.018 -0.002 0.000 1.700 369 C CB 1.411 29.135 27.740 -0.025 0.000 2.275 369 C HN 0.149 nan 8.230 nan 0.000 0.492 370 L N 1.949 123.191 121.223 0.031 0.000 2.370 370 L HA 0.786 5.125 4.340 -0.001 0.000 0.266 370 L C -0.863 175.959 176.870 -0.080 0.000 1.002 370 L CA -0.587 54.258 54.840 0.009 0.000 0.818 370 L CB 1.858 43.922 42.059 0.009 0.000 1.325 370 L HN 0.359 nan 8.230 nan 0.000 0.418 371 V N 1.008 120.845 119.914 -0.127 0.000 2.495 371 V HA 0.762 4.881 4.120 -0.001 0.000 0.298 371 V C 0.420 176.460 176.094 -0.090 0.000 1.031 371 V CA -0.316 61.854 62.300 -0.216 0.000 0.871 371 V CB 1.320 32.789 31.823 -0.591 0.000 0.988 371 V HN 0.927 nan 8.190 nan 0.000 0.432 372 G N 2.621 111.396 108.800 -0.042 0.000 3.135 372 G HA2 0.551 4.510 3.960 -0.001 0.000 0.159 372 G HA3 0.551 4.510 3.960 -0.001 0.000 0.159 372 G C -0.691 174.319 174.900 0.184 0.000 1.244 372 G CA -0.452 44.705 45.100 0.094 0.000 0.965 372 G HN 0.591 nan 8.290 nan 0.000 0.599 373 E N 0.419 120.714 120.200 0.158 0.000 2.366 373 E HA 0.260 4.609 4.350 -0.001 0.000 0.266 373 E C 0.000 176.586 176.600 -0.024 0.000 1.051 373 E CA -0.042 56.438 56.400 0.133 0.000 0.884 373 E CB 0.361 30.134 29.700 0.121 0.000 1.006 373 E HN 0.380 nan 8.360 nan 0.000 0.417 374 N N 2.904 121.503 118.700 -0.168 0.000 2.735 374 N HA -0.254 4.486 4.740 -0.001 0.000 0.248 374 N C -0.955 174.486 175.510 -0.116 0.000 1.083 374 N CA 1.311 54.233 53.050 -0.215 0.000 0.703 374 N CB -1.944 36.534 38.487 -0.014 0.000 1.005 374 N HN 0.782 nan 8.380 nan 0.000 0.550 375 H N -3.656 115.440 119.070 0.043 0.000 2.776 375 H HA -0.209 4.347 4.556 -0.001 0.000 0.300 375 H C 0.579 175.891 175.328 -0.028 0.000 1.161 375 H CA 0.797 56.850 56.048 0.009 0.000 1.147 375 H CB -1.425 28.420 29.762 0.138 0.000 1.366 375 H HN 0.398 nan 8.280 nan 0.000 0.397 376 L N 0.773 122.016 121.223 0.034 0.000 2.453 376 L HA 0.351 4.691 4.340 -0.001 0.000 0.272 376 L C -0.092 176.700 176.870 -0.130 0.000 1.182 376 L CA 0.047 54.859 54.840 -0.046 0.000 0.858 376 L CB 0.751 42.810 42.059 -0.001 0.000 1.120 376 L HN 0.139 nan 8.230 nan 0.000 0.474 377 V N 4.799 124.600 119.914 -0.188 0.000 2.656 377 V HA 0.594 4.713 4.120 -0.001 0.000 0.307 377 V C -0.391 175.622 176.094 -0.135 0.000 1.051 377 V CA -0.838 61.359 62.300 -0.172 0.000 0.893 377 V CB 1.930 33.627 31.823 -0.211 0.000 0.999 377 V HN 0.735 nan 8.190 nan 0.000 0.426 378 K N 2.069 122.408 120.400 -0.102 0.000 2.371 378 K HA 0.732 5.051 4.320 -0.001 0.000 0.251 378 K C -1.100 175.448 176.600 -0.086 0.000 0.934 378 K CA -0.477 55.759 56.287 -0.084 0.000 0.798 378 K CB 2.335 34.795 32.500 -0.066 0.000 1.204 378 K HN 0.441 nan 8.250 nan 0.000 0.427 379 V N 2.525 122.379 119.914 -0.099 0.000 2.509 379 V HA 0.763 4.882 4.120 -0.001 0.000 0.284 379 V C 0.010 176.037 176.094 -0.112 0.000 1.047 379 V CA -0.264 61.974 62.300 -0.103 0.000 0.952 379 V CB 1.162 32.925 31.823 -0.100 0.000 0.988 379 V HN 0.935 nan 8.190 nan 0.000 0.469 380 A N 3.370 126.078 122.820 -0.187 0.000 2.507 380 A HA 0.882 5.202 4.320 -0.001 0.000 0.284 380 A C -1.314 176.047 177.584 -0.371 0.000 1.281 380 A CA -0.446 51.400 52.037 -0.317 0.000 0.744 380 A CB 1.879 20.587 19.000 -0.487 0.000 1.332 380 A HN 0.677 nan 8.150 nan 0.000 0.454 381 D N -1.006 119.081 120.400 -0.522 0.000 2.452 381 D HA 0.398 5.037 4.640 -0.001 0.000 0.226 381 D C -1.155 174.983 176.300 -0.271 0.000 1.366 381 D CA -0.267 53.497 54.000 -0.393 0.000 0.986 381 D CB 0.347 40.932 40.800 -0.358 0.000 1.420 381 D HN 0.286 nan 8.370 nan 0.000 0.583 382 F N 1.605 121.577 119.950 0.038 0.000 2.693 382 F HA 0.287 4.813 4.527 -0.001 0.000 0.303 382 F C 1.945 177.756 175.800 0.019 0.000 1.097 382 F CA -0.241 57.786 58.000 0.044 0.000 1.330 382 F CB 0.720 39.818 39.000 0.165 0.000 1.067 382 F HN 0.603 nan 8.300 nan 0.000 0.565 383 G N 1.620 110.474 108.800 0.090 0.000 2.295 383 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.287 383 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.287 383 G C 0.777 175.656 174.900 -0.035 0.000 1.055 383 G CA 0.153 45.258 45.100 0.009 0.000 0.922 383 G HN 0.497 nan 8.290 nan 0.000 0.503 384 L N 0.498 121.688 121.223 -0.055 0.000 2.362 384 L HA -0.043 4.296 4.340 -0.001 0.000 0.219 384 L C 2.903 179.463 176.870 -0.517 0.000 1.134 384 L CA 1.645 56.405 54.840 -0.134 0.000 0.807 384 L CB -0.248 41.847 42.059 0.060 0.000 0.927 384 L HN 0.619 nan 8.230 nan 0.000 0.447 385 S N -0.537 114.717 115.700 -0.743 0.000 2.481 385 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 385 S C 2.012 176.371 174.600 -0.403 0.000 0.996 385 S CA 0.161 57.778 58.200 -0.973 0.000 0.942 385 S CB -0.070 62.736 63.200 -0.657 0.000 0.768 385 S HN 0.379 nan 8.310 nan 0.000 0.520 386 R N 0.807 121.160 120.500 -0.245 0.000 2.062 386 R HA 0.169 4.508 4.340 -0.001 0.000 0.226 386 R C 2.294 178.532 176.300 -0.103 0.000 1.125 386 R CA 1.414 57.436 56.100 -0.130 0.000 0.966 386 R CB -0.697 29.560 30.300 -0.073 0.000 0.861 386 R HN 0.452 nan 8.270 nan 0.000 0.433 387 L N 0.233 121.395 121.223 -0.102 0.000 2.068 387 L HA 0.063 4.403 4.340 -0.001 0.000 0.204 387 L C 1.635 178.480 176.870 -0.042 0.000 1.076 387 L CA 0.360 55.167 54.840 -0.056 0.000 0.753 387 L CB -0.322 41.716 42.059 -0.035 0.000 0.910 387 L HN 0.125 nan 8.230 nan 0.000 0.439 388 M N -0.164 119.414 119.600 -0.036 0.000 2.239 388 M HA -0.049 4.431 4.480 -0.001 0.000 0.348 388 M C 1.045 177.378 176.300 0.054 0.000 1.239 388 M CA 0.456 55.780 55.300 0.040 0.000 1.114 388 M CB 1.216 33.917 32.600 0.168 0.000 1.641 388 M HN -0.046 nan 8.290 nan 0.000 0.453 389 T N 3.095 117.680 114.554 0.051 0.000 3.010 389 T HA 0.157 4.507 4.350 -0.001 0.000 0.252 389 T C 0.915 175.659 174.700 0.074 0.000 1.047 389 T CA 0.698 62.828 62.100 0.050 0.000 1.140 389 T CB -0.140 68.745 68.868 0.028 0.000 0.885 389 T HN 0.909 nan 8.240 nan 0.000 0.464 390 G N 1.801 110.654 108.800 0.089 0.000 2.466 390 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.279 390 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.279 390 G C 0.733 175.697 174.900 0.107 0.000 1.410 390 G CA 0.406 45.561 45.100 0.091 0.000 1.065 390 G HN 0.447 nan 8.290 nan 0.000 0.547 391 D N -1.720 118.743 120.400 0.104 0.000 2.347 391 D HA -0.067 4.572 4.640 -0.001 0.000 0.213 391 D C 1.996 178.370 176.300 0.124 0.000 0.985 391 D CA 1.204 55.268 54.000 0.106 0.000 0.879 391 D CB -0.740 40.117 40.800 0.094 0.000 0.919 391 D HN 0.257 nan 8.370 nan 0.000 0.526 392 T N -0.077 114.550 114.554 0.121 0.000 2.592 392 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 392 T C 0.219 174.854 174.700 -0.109 0.000 1.060 392 T CA 1.344 63.462 62.100 0.030 0.000 1.167 392 T CB -0.491 68.326 68.868 -0.084 0.000 0.863 392 T HN 0.266 nan 8.240 nan 0.000 0.431 393 Y N 0.894 121.261 120.300 0.110 0.000 2.331 393 Y HA 0.446 4.996 4.550 -0.001 0.000 0.338 393 Y C 0.291 176.244 175.900 0.087 0.000 0.992 393 Y CA -0.833 57.331 58.100 0.107 0.000 1.121 393 Y CB 1.287 39.786 38.460 0.066 0.000 1.184 393 Y HN -0.124 nan 8.280 nan 0.000 0.469 394 T N 3.023 117.706 114.554 0.215 0.000 2.794 394 T HA 0.639 4.988 4.350 -0.001 0.000 0.280 394 T C -0.201 174.551 174.700 0.087 0.000 0.987 394 T CA -0.760 61.422 62.100 0.138 0.000 0.993 394 T CB 0.997 69.940 68.868 0.124 0.000 0.939 394 T HN 0.728 nan 8.240 nan 0.000 0.449 395 A N 3.108 125.955 122.820 0.044 0.000 2.362 395 A HA 0.406 4.726 4.320 -0.001 0.000 0.276 395 A C -0.134 177.455 177.584 0.008 0.000 1.153 395 A CA -0.334 51.688 52.037 -0.024 0.000 0.813 395 A CB 0.014 18.994 19.000 -0.033 0.000 1.081 395 A HN 0.940 nan 8.150 nan 0.000 0.507 396 H N 2.691 121.675 119.070 -0.143 0.000 2.887 396 H HA 0.443 4.999 4.556 -0.001 0.000 0.300 396 H C 0.296 175.563 175.328 -0.101 0.000 1.038 396 H CA 0.361 56.352 56.048 -0.094 0.000 1.352 396 H CB 0.934 30.670 29.762 -0.044 0.000 1.473 396 H HN 1.408 nan 8.280 nan 0.000 0.503 397 A N 3.282 125.797 122.820 -0.508 0.000 2.466 397 A HA -0.178 4.142 4.320 -0.001 0.000 0.295 397 A C 1.617 179.084 177.584 -0.195 0.000 1.465 397 A CA 1.580 53.380 52.037 -0.395 0.000 0.744 397 A CB -2.041 16.628 19.000 -0.551 0.000 1.098 397 A HN 1.827 nan 8.150 nan 0.000 0.402 398 G N -2.800 105.906 108.800 -0.157 0.000 2.195 398 G HA2 0.256 4.216 3.960 -0.001 0.000 0.246 398 G HA3 0.256 4.216 3.960 -0.001 0.000 0.246 398 G C 0.644 175.463 174.900 -0.135 0.000 0.984 398 G CA 1.115 46.148 45.100 -0.113 0.000 0.633 398 G HN 2.610 nan 8.290 nan 0.000 0.525 399 A N 0.062 122.749 122.820 -0.222 0.000 2.340 399 A HA 0.779 5.098 4.320 -0.001 0.000 0.331 399 A C -0.095 177.164 177.584 -0.542 0.000 1.140 399 A CA -0.558 51.217 52.037 -0.437 0.000 0.801 399 A CB 1.190 19.763 19.000 -0.712 0.000 1.234 399 A HN 0.101 nan 8.150 nan 0.000 0.469 400 K N 1.819 121.933 120.400 -0.476 0.000 2.265 400 K HA 0.535 4.855 4.320 -0.001 0.000 0.267 400 K C -1.629 174.893 176.600 -0.129 0.000 0.994 400 K CA 0.284 56.424 56.287 -0.244 0.000 0.860 400 K CB 0.864 33.324 32.500 -0.068 0.000 1.099 400 K HN 0.636 nan 8.250 nan 0.000 0.448 401 F N 3.729 123.834 119.950 0.258 0.000 2.551 401 F HA 0.305 4.832 4.527 -0.000 0.000 0.316 401 F C -1.797 174.139 175.800 0.227 0.000 1.089 401 F CA -2.476 55.692 58.000 0.280 0.000 0.915 401 F CB 2.503 41.636 39.000 0.221 0.000 1.186 401 F HN 0.255 nan 8.300 nan 0.000 0.456 402 P HA 0.194 nan 4.420 nan 0.000 0.268 402 P C 0.673 178.149 177.300 0.293 0.000 1.541 402 P CA 0.214 63.338 63.100 0.041 0.000 1.093 402 P CB 0.229 31.723 31.700 -0.344 0.000 1.551 403 I N 2.136 122.850 120.570 0.240 0.000 2.335 403 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 403 I C 2.038 178.215 176.117 0.101 0.000 1.129 403 I CA 1.607 62.997 61.300 0.151 0.000 1.402 403 I CB -0.381 37.666 38.000 0.078 0.000 1.069 403 I HN 0.247 nan 8.210 nan 0.000 0.424 404 K N -0.515 119.990 120.400 0.175 0.000 2.418 404 K HA -0.066 4.254 4.320 -0.001 0.000 0.195 404 K C 1.454 178.062 176.600 0.013 0.000 1.035 404 K CA 0.688 56.976 56.287 0.002 0.000 1.003 404 K CB 0.092 32.516 32.500 -0.126 0.000 0.793 404 K HN 0.432 nan 8.250 nan 0.000 0.494 405 W N 1.378 122.774 121.300 0.160 0.000 3.220 405 W HA 0.121 4.781 4.660 -0.001 0.000 0.328 405 W C -0.037 176.625 176.519 0.238 0.000 1.205 405 W CA -0.114 57.378 57.345 0.246 0.000 1.773 405 W CB 0.523 30.090 29.460 0.178 0.000 1.086 405 W HN -0.180 nan 8.180 nan 0.000 0.622 406 T N 1.394 116.088 114.554 0.233 0.000 2.845 406 T HA 0.500 4.849 4.350 -0.001 0.000 0.288 406 T C 0.318 174.716 174.700 -0.502 0.000 0.980 406 T CA -0.315 61.767 62.100 -0.029 0.000 1.071 406 T CB 2.101 70.951 68.868 -0.031 0.000 0.941 406 T HN -0.046 nan 8.240 nan 0.000 0.487 407 A N 4.670 127.080 122.820 -0.683 0.000 2.388 407 A HA 0.483 4.803 4.320 -0.001 0.000 0.257 407 A C -1.216 175.776 177.584 -0.988 0.000 1.095 407 A CA -1.448 49.852 52.037 -1.228 0.000 0.791 407 A CB -0.067 18.488 19.000 -0.742 0.000 1.029 407 A HN 0.519 nan 8.150 nan 0.000 0.489 408 P HA -0.279 nan 4.420 nan 0.000 0.217 408 P C 1.374 178.347 177.300 -0.546 0.000 1.162 408 P CA 1.994 64.613 63.100 -0.802 0.000 0.901 408 P CB 0.091 30.894 31.700 -1.495 0.000 0.793 409 E N -0.524 119.307 120.200 -0.615 0.000 2.338 409 E HA -0.089 4.261 4.350 -0.001 0.000 0.197 409 E C 1.524 177.862 176.600 -0.436 0.000 1.007 409 E CA 1.317 57.477 56.400 -0.400 0.000 0.849 409 E CB -0.993 28.577 29.700 -0.216 0.000 0.774 409 E HN 0.185 nan 8.360 nan 0.000 0.506 410 S N 0.959 116.289 115.700 -0.617 0.000 2.395 410 S HA 0.094 4.563 4.470 -0.001 0.000 0.225 410 S C 2.112 176.304 174.600 -0.680 0.000 1.027 410 S CA 0.546 58.213 58.200 -0.889 0.000 0.965 410 S CB -0.141 62.280 63.200 -1.299 0.000 0.812 410 S HN 0.196 nan 8.310 nan 0.000 0.482 411 L N 1.054 121.964 121.223 -0.522 0.000 2.027 411 L HA -0.057 4.283 4.340 -0.001 0.000 0.206 411 L C 2.791 179.395 176.870 -0.443 0.000 1.074 411 L CA 1.281 55.892 54.840 -0.380 0.000 0.745 411 L CB -0.649 41.259 42.059 -0.253 0.000 0.898 411 L HN 0.325 nan 8.230 nan 0.000 0.433 412 A N -0.658 121.804 122.820 -0.597 0.000 1.855 412 A HA -0.139 4.181 4.320 -0.001 0.000 0.213 412 A C 1.652 178.839 177.584 -0.663 0.000 1.195 412 A CA 1.248 52.786 52.037 -0.832 0.000 0.610 412 A CB -0.588 17.692 19.000 -1.200 0.000 0.837 412 A HN 0.476 nan 8.150 nan 0.000 0.444 413 Y N -1.600 118.605 120.300 -0.159 0.000 2.531 413 Y HA 0.275 4.824 4.550 -0.001 0.000 0.249 413 Y C 0.759 176.601 175.900 -0.097 0.000 1.168 413 Y CA -0.015 58.023 58.100 -0.104 0.000 1.226 413 Y CB -0.143 38.259 38.460 -0.097 0.000 1.177 413 Y HN 0.535 nan 8.280 nan 0.000 0.527 414 N N 0.928 119.580 118.700 -0.080 0.000 2.725 414 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 414 N C -0.239 175.239 175.510 -0.053 0.000 1.103 414 N CA 0.499 53.518 53.050 -0.052 0.000 0.707 414 N CB -0.702 37.887 38.487 0.169 0.000 1.043 414 N HN 0.434 nan 8.380 nan 0.000 0.553 415 K N 1.053 121.338 120.400 -0.193 0.000 2.257 415 K HA 0.420 4.739 4.320 -0.001 0.000 0.270 415 K C -0.745 175.659 176.600 -0.326 0.000 1.098 415 K CA -0.093 56.118 56.287 -0.127 0.000 0.943 415 K CB -0.176 32.296 32.500 -0.046 0.000 1.316 415 K HN 0.263 nan 8.250 nan 0.000 0.447 416 F N 1.553 121.479 119.950 -0.039 0.000 2.394 416 F HA 0.549 5.075 4.527 -0.001 0.000 0.340 416 F C 1.216 177.021 175.800 0.008 0.000 1.105 416 F CA 0.315 58.300 58.000 -0.025 0.000 1.124 416 F CB 2.060 41.050 39.000 -0.016 0.000 1.145 416 F HN 0.667 nan 8.300 nan 0.000 0.505 417 S N 3.201 119.009 115.700 0.180 0.000 2.661 417 S HA 0.367 4.837 4.470 -0.001 0.000 0.268 417 S C 0.259 174.959 174.600 0.166 0.000 1.162 417 S CA -0.883 57.397 58.200 0.133 0.000 0.817 417 S CB 0.819 64.055 63.200 0.059 0.000 1.141 417 S HN 0.564 nan 8.310 nan 0.000 0.477 418 I N 1.282 121.942 120.570 0.149 0.000 2.361 418 I HA -0.097 4.073 4.170 -0.001 0.000 0.251 418 I C 1.813 178.021 176.117 0.153 0.000 1.133 418 I CA 1.408 62.830 61.300 0.202 0.000 1.413 418 I CB -0.556 37.551 38.000 0.179 0.000 1.073 418 I HN 0.637 nan 8.210 nan 0.000 0.424 419 K N 0.698 121.142 120.400 0.072 0.000 2.147 419 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 419 K C 2.144 178.809 176.600 0.109 0.000 1.049 419 K CA 1.585 57.892 56.287 0.034 0.000 0.936 419 K CB -0.538 31.969 32.500 0.011 0.000 0.722 419 K HN 0.489 nan 8.250 nan 0.000 0.446 420 S N 0.944 116.712 115.700 0.114 0.000 2.428 420 S HA -0.093 4.377 4.470 -0.001 0.000 0.230 420 S C 1.432 176.214 174.600 0.304 0.000 1.014 420 S CA 0.878 59.163 58.200 0.143 0.000 0.957 420 S CB -0.059 63.123 63.200 -0.029 0.000 0.784 420 S HN 0.106 nan 8.310 nan 0.000 0.499 421 D N 1.630 122.235 120.400 0.342 0.000 2.178 421 D HA -0.020 4.619 4.640 -0.001 0.000 0.201 421 D C 2.031 178.673 176.300 0.569 0.000 0.980 421 D CA 0.852 55.135 54.000 0.472 0.000 0.842 421 D CB -0.380 40.747 40.800 0.545 0.000 0.948 421 D HN 0.350 nan 8.370 nan 0.000 0.472 422 V N 0.651 120.722 119.914 0.262 0.000 2.379 422 V HA -0.169 3.951 4.120 -0.001 0.000 0.245 422 V C 2.172 178.424 176.094 0.262 0.000 1.044 422 V CA 1.037 63.325 62.300 -0.019 0.000 1.036 422 V CB -0.408 31.190 31.823 -0.374 0.000 0.664 422 V HN 0.363 nan 8.190 nan 0.000 0.453 423 W N 1.389 122.785 121.300 0.160 0.000 2.301 423 W HA -0.330 4.330 4.660 -0.001 0.000 0.325 423 W C 2.524 179.276 176.519 0.389 0.000 1.250 423 W CA 2.981 60.489 57.345 0.272 0.000 1.261 423 W CB -0.694 28.872 29.460 0.177 0.000 1.157 423 W HN 0.294 nan 8.180 nan 0.000 0.473 424 A N -0.083 123.168 122.820 0.719 0.000 1.902 424 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 424 A C 1.931 179.839 177.584 0.541 0.000 1.181 424 A CA 1.673 54.103 52.037 0.656 0.000 0.623 424 A CB -1.623 17.707 19.000 0.550 0.000 0.818 424 A HN 0.373 nan 8.150 nan 0.000 0.443 425 F N 1.339 121.511 119.950 0.369 0.000 2.120 425 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 425 F C 2.315 178.227 175.800 0.187 0.000 1.095 425 F CA 1.616 59.795 58.000 0.297 0.000 1.249 425 F CB -0.759 38.507 39.000 0.443 0.000 0.995 425 F HN 0.211 nan 8.300 nan 0.000 0.480 426 G N -0.392 108.457 108.800 0.083 0.000 2.450 426 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 426 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 426 G C 1.649 176.589 174.900 0.066 0.000 1.130 426 G CA 1.307 46.224 45.100 -0.305 0.000 0.760 426 G HN 0.381 nan 8.290 nan 0.000 0.557 427 V N 0.573 120.716 119.914 0.382 0.000 2.488 427 V HA -0.033 4.086 4.120 -0.001 0.000 0.246 427 V C 2.562 178.820 176.094 0.273 0.000 1.046 427 V CA 1.209 63.706 62.300 0.329 0.000 1.053 427 V CB -0.405 31.442 31.823 0.040 0.000 0.679 427 V HN 0.341 nan 8.190 nan 0.000 0.458 428 L N 0.205 121.564 121.223 0.226 0.000 2.012 428 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 428 L C 2.204 179.019 176.870 -0.091 0.000 1.073 428 L CA 1.871 56.779 54.840 0.114 0.000 0.748 428 L CB -0.856 41.228 42.059 0.042 0.000 0.891 428 L HN 0.202 nan 8.230 nan 0.000 0.431 429 L N -2.086 118.946 121.223 -0.318 0.000 2.042 429 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 429 L C 2.449 179.271 176.870 -0.079 0.000 1.076 429 L CA 1.844 56.509 54.840 -0.291 0.000 0.749 429 L CB -0.708 41.150 42.059 -0.336 0.000 0.893 429 L HN 0.484 nan 8.230 nan 0.000 0.432 430 W N 1.352 122.599 121.300 -0.088 0.000 2.335 430 W HA -0.237 4.423 4.660 -0.001 0.000 0.311 430 W C 2.491 178.995 176.519 -0.025 0.000 1.213 430 W CA 1.946 59.291 57.345 0.001 0.000 1.274 430 W CB 0.003 29.535 29.460 0.120 0.000 1.148 430 W HN 0.132 nan 8.180 nan 0.000 0.498 431 E N -0.164 120.182 120.200 0.244 0.000 2.110 431 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 431 E C 2.077 178.621 176.600 -0.092 0.000 0.988 431 E CA 1.678 58.157 56.400 0.132 0.000 0.804 431 E CB -0.526 29.330 29.700 0.260 0.000 0.745 431 E HN 0.383 nan 8.360 nan 0.000 0.458 432 I N 1.408 121.895 120.570 -0.137 0.000 2.142 432 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 432 I C 2.570 178.443 176.117 -0.407 0.000 1.078 432 I CA 1.113 62.262 61.300 -0.252 0.000 1.343 432 I CB -0.312 37.542 38.000 -0.243 0.000 1.046 432 I HN 0.071 nan 8.210 nan 0.000 0.405 433 A N 0.147 122.744 122.820 -0.371 0.000 2.070 433 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 433 A C 2.098 179.445 177.584 -0.396 0.000 1.159 433 A CA 2.190 53.997 52.037 -0.383 0.000 0.656 433 A CB -0.939 17.865 19.000 -0.327 0.000 0.800 433 A HN 0.557 nan 8.150 nan 0.000 0.453 434 T N -6.845 107.437 114.554 -0.453 0.000 3.085 434 T HA 0.296 4.646 4.350 -0.001 0.000 0.264 434 T C 0.191 174.868 174.700 -0.039 0.000 1.019 434 T CA -0.004 61.888 62.100 -0.346 0.000 0.910 434 T CB -0.628 67.795 68.868 -0.742 0.000 1.059 434 T HN 0.455 nan 8.240 nan 0.000 0.542 435 Y N 1.496 121.695 120.300 -0.169 0.000 3.168 435 Y HA -0.107 4.443 4.550 -0.001 0.000 0.207 435 Y C 1.429 177.303 175.900 -0.043 0.000 1.280 435 Y CA 0.905 58.950 58.100 -0.093 0.000 1.235 435 Y CB -1.998 36.406 38.460 -0.093 0.000 1.370 435 Y HN 0.733 nan 8.280 nan 0.000 0.537 436 G N -0.986 107.853 108.800 0.066 0.000 2.131 436 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.223 436 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.223 436 G C 0.274 175.266 174.900 0.152 0.000 0.990 436 G CA -0.096 45.079 45.100 0.125 0.000 0.671 436 G HN 0.403 nan 8.290 nan 0.000 0.521 437 M N 1.078 120.747 119.600 0.116 0.000 2.245 437 M HA 0.280 4.760 4.480 -0.001 0.000 0.330 437 M C 0.971 177.494 176.300 0.372 0.000 1.098 437 M CA 0.378 55.803 55.300 0.209 0.000 1.172 437 M CB 0.511 33.219 32.600 0.180 0.000 1.467 437 M HN 0.168 nan 8.290 nan 0.000 0.454 438 S N 3.751 119.641 115.700 0.316 0.000 2.531 438 S HA 0.253 4.723 4.470 -0.001 0.000 0.279 438 S C -2.085 172.621 174.600 0.177 0.000 1.305 438 S CA -1.067 57.291 58.200 0.262 0.000 1.058 438 S CB 0.095 63.412 63.200 0.194 0.000 0.899 438 S HN 0.401 nan 8.310 nan 0.000 0.493 439 P HA 0.173 nan 4.420 nan 0.000 0.276 439 P C -0.757 176.225 177.300 -0.529 0.000 1.261 439 P CA -0.437 62.232 63.100 -0.718 0.000 0.800 439 P CB 0.053 31.200 31.700 -0.922 0.000 1.066 440 Y N -2.811 117.111 120.300 -0.629 0.000 3.054 440 Y HA -0.166 4.383 4.550 -0.001 0.000 0.210 440 Y C -1.415 174.385 175.900 -0.166 0.000 1.212 440 Y CA -0.244 57.660 58.100 -0.328 0.000 1.118 440 Y CB -2.599 35.697 38.460 -0.273 0.000 1.292 440 Y HN 0.351 nan 8.280 nan 0.000 0.533 441 P HA 0.176 nan 4.420 nan 0.000 0.264 441 P C 1.165 178.497 177.300 0.053 0.000 1.229 441 P CA 1.802 64.935 63.100 0.054 0.000 0.780 441 P CB 1.050 32.819 31.700 0.115 0.000 0.808 442 G N 3.338 112.165 108.800 0.044 0.000 2.195 442 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.224 442 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.224 442 G C 0.055 174.959 174.900 0.007 0.000 0.990 442 G CA -0.465 44.653 45.100 0.030 0.000 0.639 442 G HN 0.489 nan 8.290 nan 0.000 0.514 443 I N 2.001 122.573 120.570 0.004 0.000 2.371 443 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 443 I C 0.242 176.334 176.117 -0.040 0.000 1.028 443 I CA -0.599 60.678 61.300 -0.039 0.000 1.345 443 I CB 1.057 39.025 38.000 -0.055 0.000 1.407 443 I HN 0.087 nan 8.210 nan 0.000 0.501 444 D N 5.825 126.193 120.400 -0.053 0.000 2.424 444 D HA 0.057 4.697 4.640 -0.001 0.000 0.244 444 D C 1.197 177.460 176.300 -0.061 0.000 1.134 444 D CA -0.110 53.866 54.000 -0.040 0.000 0.881 444 D CB 1.309 42.088 40.800 -0.035 0.000 1.191 444 D HN 0.483 nan 8.370 nan 0.000 0.445 445 L N 3.020 124.219 121.223 -0.039 0.000 2.137 445 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 445 L C 2.583 179.421 176.870 -0.054 0.000 1.085 445 L CA 1.398 56.210 54.840 -0.046 0.000 0.760 445 L CB -0.567 41.491 42.059 -0.001 0.000 0.893 445 L HN 0.456 nan 8.230 nan 0.000 0.434 446 S N -1.384 114.293 115.700 -0.039 0.000 2.447 446 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 446 S C 1.799 176.371 174.600 -0.046 0.000 1.006 446 S CA 0.530 58.710 58.200 -0.033 0.000 0.957 446 S CB -0.091 63.096 63.200 -0.022 0.000 0.773 446 S HN 0.420 nan 8.310 nan 0.000 0.507 447 Q N 0.695 120.449 119.800 -0.076 0.000 2.408 447 Q HA 0.280 4.619 4.340 -0.001 0.000 0.205 447 Q C 2.220 178.137 176.000 -0.138 0.000 0.919 447 Q CA 0.300 56.042 55.803 -0.101 0.000 0.932 447 Q CB -0.399 28.264 28.738 -0.124 0.000 1.058 447 Q HN 0.517 nan 8.270 nan 0.000 0.517 448 V N 0.582 120.398 119.914 -0.164 0.000 2.220 448 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 448 V C 2.025 178.016 176.094 -0.172 0.000 1.049 448 V CA 2.108 64.247 62.300 -0.270 0.000 1.003 448 V CB -0.859 30.736 31.823 -0.379 0.000 0.634 448 V HN 0.264 nan 8.190 nan 0.000 0.444 449 Y N 1.300 121.494 120.300 -0.176 0.000 2.014 449 Y HA -0.376 4.174 4.550 -0.000 0.000 0.272 449 Y C 2.711 178.586 175.900 -0.042 0.000 1.164 449 Y CA 2.649 60.685 58.100 -0.106 0.000 1.114 449 Y CB -0.513 37.877 38.460 -0.116 0.000 0.961 449 Y HN 0.389 nan 8.280 nan 0.000 0.489 450 E N 0.424 120.678 120.200 0.091 0.000 2.113 450 E HA -0.284 4.065 4.350 -0.001 0.000 0.210 450 E C 2.096 178.640 176.600 -0.094 0.000 1.040 450 E CA 2.446 58.850 56.400 0.006 0.000 0.847 450 E CB -0.884 28.822 29.700 0.009 0.000 0.755 450 E HN 0.641 nan 8.360 nan 0.000 0.459 451 L N -0.360 120.797 121.223 -0.110 0.000 2.079 451 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 451 L C 2.602 179.467 176.870 -0.010 0.000 1.081 451 L CA 1.195 55.974 54.840 -0.103 0.000 0.752 451 L CB -0.340 41.586 42.059 -0.222 0.000 0.896 451 L HN 0.272 nan 8.230 nan 0.000 0.433 452 L N -0.856 120.341 121.223 -0.044 0.000 2.072 452 L HA -0.183 4.157 4.340 -0.001 0.000 0.205 452 L C 2.493 179.335 176.870 -0.047 0.000 1.079 452 L CA 0.999 55.878 54.840 0.065 0.000 0.752 452 L CB -0.475 41.652 42.059 0.114 0.000 0.906 452 L HN 0.267 nan 8.230 nan 0.000 0.436 453 E N 0.742 120.762 120.200 -0.299 0.000 2.160 453 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 453 E C 1.131 177.447 176.600 -0.473 0.000 0.991 453 E CA 1.036 57.016 56.400 -0.701 0.000 0.810 453 E CB 0.258 29.641 29.700 -0.527 0.000 0.742 453 E HN 0.279 nan 8.360 nan 0.000 0.466 454 K N 0.745 121.005 120.400 -0.233 0.000 2.596 454 K HA 0.008 4.327 4.320 -0.001 0.000 0.211 454 K C -0.490 176.070 176.600 -0.066 0.000 1.046 454 K CA 0.337 56.540 56.287 -0.141 0.000 1.202 454 K CB 0.499 32.952 32.500 -0.080 0.000 0.925 454 K HN 0.128 nan 8.250 nan 0.000 0.486 455 D N -0.186 120.172 120.400 -0.070 0.000 3.076 455 D HA -0.246 4.393 4.640 -0.001 0.000 0.218 455 D C -0.203 176.139 176.300 0.069 0.000 1.156 455 D CA 0.906 54.911 54.000 0.007 0.000 0.921 455 D CB -1.874 38.916 40.800 -0.017 0.000 1.113 455 D HN 0.438 nan 8.370 nan 0.000 0.418 456 Y N 1.556 121.849 120.300 -0.013 0.000 2.425 456 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 456 Y C 0.639 176.553 175.900 0.024 0.000 1.157 456 Y CA 0.355 58.458 58.100 0.005 0.000 1.372 456 Y CB 0.519 38.971 38.460 -0.014 0.000 1.253 456 Y HN -0.163 nan 8.280 nan 0.000 0.536 457 R N 6.000 126.149 120.500 -0.585 0.000 2.698 457 R HA 0.311 4.651 4.340 -0.001 0.000 0.275 457 R C -0.900 174.995 176.300 -0.676 0.000 1.001 457 R CA -1.158 54.683 56.100 -0.432 0.000 0.896 457 R CB 1.826 32.067 30.300 -0.098 0.000 1.218 457 R HN 0.858 nan 8.270 nan 0.000 0.462 458 M N 1.408 120.648 119.600 -0.598 0.000 2.245 458 M HA 0.003 4.483 4.480 -0.001 0.000 0.335 458 M C 0.934 177.253 176.300 0.031 0.000 1.155 458 M CA 1.058 56.095 55.300 -0.438 0.000 1.055 458 M CB 0.246 32.313 32.600 -0.889 0.000 1.670 458 M HN 0.333 nan 8.290 nan 0.000 0.447 459 E N 1.993 122.228 120.200 0.059 0.000 2.374 459 E HA 0.117 4.467 4.350 -0.001 0.000 0.260 459 E C -0.292 176.314 176.600 0.009 0.000 1.101 459 E CA -0.526 55.910 56.400 0.061 0.000 0.907 459 E CB 0.782 30.483 29.700 0.001 0.000 1.014 459 E HN 0.451 nan 8.360 nan 0.000 0.427 460 R N 2.929 123.029 120.500 -0.666 0.000 2.488 460 R HA 0.032 4.372 4.340 -0.001 0.000 0.317 460 R C -2.138 174.005 176.300 -0.262 0.000 0.941 460 R CA -0.978 54.614 56.100 -0.847 0.000 1.076 460 R CB 0.108 29.805 30.300 -1.005 0.000 0.917 460 R HN 0.252 nan 8.270 nan 0.000 0.407 461 P HA -0.039 nan 4.420 nan 0.000 0.269 461 P C -0.891 176.319 177.300 -0.150 0.000 1.215 461 P CA -0.155 62.836 63.100 -0.182 0.000 0.780 461 P CB 0.581 32.048 31.700 -0.387 0.000 0.898 462 E N 1.132 121.267 120.200 -0.109 0.000 2.452 462 E HA 0.252 4.601 4.350 -0.001 0.000 0.261 462 E C 1.312 177.872 176.600 -0.068 0.000 0.987 462 E CA 1.496 57.849 56.400 -0.078 0.000 0.926 462 E CB -0.494 29.174 29.700 -0.053 0.000 0.934 462 E HN 0.701 nan 8.360 nan 0.000 0.452 463 G N 3.066 111.835 108.800 -0.053 0.000 2.184 463 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.264 463 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.264 463 G C 0.350 175.228 174.900 -0.037 0.000 0.975 463 G CA 0.143 45.224 45.100 -0.032 0.000 0.642 463 G HN 0.747 nan 8.290 nan 0.000 0.536 464 C N 2.634 121.895 119.300 -0.066 0.000 2.566 464 C HA 0.617 5.077 4.460 -0.001 0.000 0.393 464 C C -0.793 174.188 174.990 -0.015 0.000 1.309 464 C CA -1.842 57.145 59.018 -0.052 0.000 1.801 464 C CB -0.092 27.602 27.740 -0.075 0.000 2.493 464 C HN 0.403 nan 8.230 nan 0.000 0.575 465 P HA 0.211 nan 4.420 nan 0.000 0.270 465 P C 0.732 178.061 177.300 0.049 0.000 1.227 465 P CA 0.735 63.852 63.100 0.029 0.000 0.788 465 P CB 0.476 32.203 31.700 0.045 0.000 0.926 466 E N 1.143 121.369 120.200 0.043 0.000 2.076 466 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 466 E C 2.149 178.790 176.600 0.068 0.000 0.979 466 E CA 1.952 58.393 56.400 0.069 0.000 0.807 466 E CB -1.606 28.118 29.700 0.040 0.000 0.761 466 E HN 0.465 nan 8.360 nan 0.000 0.454 467 K N 0.530 120.942 120.400 0.019 0.000 2.148 467 K HA 0.146 4.466 4.320 -0.001 0.000 0.204 467 K C 2.512 179.076 176.600 -0.059 0.000 1.050 467 K CA 1.192 57.460 56.287 -0.032 0.000 0.942 467 K CB -1.038 31.436 32.500 -0.043 0.000 0.724 467 K HN 0.320 nan 8.250 nan 0.000 0.446 468 V N -0.370 119.549 119.914 0.008 0.000 2.343 468 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 468 V C 2.360 178.463 176.094 0.014 0.000 1.051 468 V CA 1.777 64.105 62.300 0.046 0.000 1.036 468 V CB -0.652 31.252 31.823 0.136 0.000 0.654 468 V HN 0.671 nan 8.190 nan 0.000 0.451 469 Y N 1.182 121.435 120.300 -0.078 0.000 2.181 469 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 469 Y C 2.509 178.322 175.900 -0.145 0.000 1.146 469 Y CA 1.969 60.007 58.100 -0.103 0.000 1.164 469 Y CB -0.264 38.166 38.460 -0.051 0.000 0.982 469 Y HN 0.365 nan 8.280 nan 0.000 0.515 470 E N -0.549 119.535 120.200 -0.194 0.000 2.070 470 E HA -0.263 4.087 4.350 -0.001 0.000 0.197 470 E C 2.049 178.454 176.600 -0.325 0.000 1.004 470 E CA 1.495 57.742 56.400 -0.256 0.000 0.805 470 E CB -0.426 29.189 29.700 -0.142 0.000 0.744 470 E HN 0.306 nan 8.360 nan 0.000 0.451 471 L N 0.428 121.482 121.223 -0.282 0.000 2.042 471 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 471 L C 2.192 178.828 176.870 -0.389 0.000 1.076 471 L CA 1.657 56.326 54.840 -0.285 0.000 0.749 471 L CB -0.390 41.508 42.059 -0.270 0.000 0.893 471 L HN 0.255 nan 8.230 nan 0.000 0.432 472 M N -1.690 117.585 119.600 -0.542 0.000 2.065 472 M HA -0.244 4.235 4.480 -0.001 0.000 0.259 472 M C 2.314 177.825 176.300 -1.315 0.000 1.069 472 M CA 1.507 56.189 55.300 -1.029 0.000 1.110 472 M CB -0.331 31.639 32.600 -1.049 0.000 1.328 472 M HN 0.135 nan 8.290 nan 0.000 0.405 473 R N 0.079 120.017 120.500 -0.937 0.000 2.103 473 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 473 R C 2.125 178.203 176.300 -0.370 0.000 1.142 473 R CA 1.804 57.577 56.100 -0.547 0.000 0.960 473 R CB -1.377 28.659 30.300 -0.440 0.000 0.858 473 R HN 0.472 nan 8.270 nan 0.000 0.439 474 A N 0.156 122.758 122.820 -0.364 0.000 1.929 474 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 474 A C 2.574 180.017 177.584 -0.236 0.000 1.176 474 A CA 1.344 53.240 52.037 -0.233 0.000 0.628 474 A CB -0.772 18.109 19.000 -0.199 0.000 0.816 474 A HN 0.409 nan 8.150 nan 0.000 0.444 475 C N -2.077 117.004 119.300 -0.365 0.000 2.410 475 C HA -0.127 4.332 4.460 -0.001 0.000 0.281 475 C C 1.601 176.391 174.990 -0.332 0.000 1.318 475 C CA 0.081 58.899 59.018 -0.334 0.000 1.776 475 C CB -1.497 26.002 27.740 -0.402 0.000 1.942 475 C HN 0.815 nan 8.230 nan 0.000 0.508 476 W N 0.528 121.504 121.300 -0.539 0.000 3.325 476 W HA 0.281 4.941 4.660 -0.001 0.000 0.370 476 W C 0.560 176.901 176.519 -0.297 0.000 1.169 476 W CA -0.545 56.215 57.345 -0.974 0.000 1.874 476 W CB -1.106 27.762 29.460 -0.987 0.000 1.076 476 W HN 0.380 nan 8.180 nan 0.000 0.684 477 Q N 0.443 120.304 119.800 0.101 0.000 2.315 477 Q HA -0.139 4.200 4.340 -0.001 0.000 0.289 477 Q C 1.496 177.738 176.000 0.403 0.000 1.044 477 Q CA 0.267 56.196 55.803 0.209 0.000 0.920 477 Q CB 0.840 29.648 28.738 0.115 0.000 1.214 477 Q HN 0.361 nan 8.270 nan 0.000 0.392 478 W N 4.856 126.293 121.300 0.227 0.000 2.318 478 W HA -0.207 4.452 4.660 -0.001 0.000 0.313 478 W C 0.302 176.913 176.519 0.153 0.000 1.221 478 W CA 1.172 58.646 57.345 0.215 0.000 1.266 478 W CB 0.220 29.740 29.460 0.100 0.000 1.150 478 W HN 0.670 nan 8.180 nan 0.000 0.496 479 N N 1.180 120.000 118.700 0.199 0.000 2.458 479 N HA 0.010 4.749 4.740 -0.001 0.000 0.270 479 N C -1.616 173.915 175.510 0.036 0.000 1.102 479 N CA -1.085 52.007 53.050 0.069 0.000 0.967 479 N CB 1.641 40.217 38.487 0.147 0.000 1.078 479 N HN -0.204 nan 8.380 nan 0.000 0.471 480 P HA -0.168 nan 4.420 nan 0.000 0.219 480 P C 1.215 178.520 177.300 0.008 0.000 1.146 480 P CA 1.104 64.203 63.100 -0.002 0.000 0.808 480 P CB 0.106 31.781 31.700 -0.042 0.000 0.779 481 S N -1.143 114.563 115.700 0.009 0.000 2.461 481 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 481 S C 1.517 176.121 174.600 0.007 0.000 1.005 481 S CA 0.687 58.889 58.200 0.005 0.000 0.942 481 S CB -0.900 62.305 63.200 0.007 0.000 0.776 481 S HN 0.005 nan 8.310 nan 0.000 0.514 482 D N 1.471 121.886 120.400 0.025 0.000 2.363 482 D HA 0.095 4.734 4.640 -0.001 0.000 0.220 482 D C 0.456 176.757 176.300 0.001 0.000 0.994 482 D CA 0.280 54.293 54.000 0.021 0.000 0.890 482 D CB -0.030 40.800 40.800 0.050 0.000 0.906 482 D HN 0.525 nan 8.370 nan 0.000 0.530 483 R N 1.788 122.287 120.500 -0.002 0.000 2.490 483 R HA 0.216 4.556 4.340 -0.001 0.000 0.280 483 R C -2.113 174.135 176.300 -0.087 0.000 1.077 483 R CA -1.262 54.814 56.100 -0.040 0.000 1.065 483 R CB 0.344 30.634 30.300 -0.017 0.000 1.003 483 R HN 0.017 nan 8.270 nan 0.000 0.470 484 P HA -0.009 nan 4.420 nan 0.000 0.273 484 P C -0.522 176.658 177.300 -0.199 0.000 1.250 484 P CA -0.382 62.637 63.100 -0.135 0.000 0.793 484 P CB 0.678 32.296 31.700 -0.137 0.000 1.011 485 S N -0.617 114.989 115.700 -0.158 0.000 2.669 485 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 485 S C 0.991 175.469 174.600 -0.203 0.000 1.225 485 S CA -0.349 57.745 58.200 -0.178 0.000 0.991 485 S CB -0.067 63.103 63.200 -0.051 0.000 0.987 485 S HN 0.216 nan 8.310 nan 0.000 0.552 486 F N 0.841 120.763 119.950 -0.048 0.000 2.186 486 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 486 F C 2.813 178.607 175.800 -0.009 0.000 1.090 486 F CA 1.013 58.962 58.000 -0.086 0.000 1.307 486 F CB -1.274 37.648 39.000 -0.129 0.000 1.019 486 F HN 0.783 nan 8.300 nan 0.000 0.489 487 A N 0.624 123.552 122.820 0.180 0.000 1.881 487 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 487 A C 2.144 179.804 177.584 0.127 0.000 1.215 487 A CA 2.453 54.579 52.037 0.148 0.000 0.648 487 A CB -1.057 18.002 19.000 0.098 0.000 0.832 487 A HN 0.508 nan 8.150 nan 0.000 0.455 488 E N -0.500 119.733 120.200 0.055 0.000 2.077 488 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 488 E C 1.950 178.549 176.600 -0.002 0.000 0.989 488 E CA 1.267 57.673 56.400 0.009 0.000 0.800 488 E CB -0.388 29.291 29.700 -0.034 0.000 0.746 488 E HN 0.725 nan 8.360 nan 0.000 0.452 489 I N 0.875 121.454 120.570 0.015 0.000 2.179 489 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 489 I C 2.665 178.884 176.117 0.170 0.000 1.088 489 I CA 1.630 62.953 61.300 0.038 0.000 1.357 489 I CB -0.326 37.713 38.000 0.064 0.000 1.051 489 I HN 0.151 nan 8.210 nan 0.000 0.409 490 H N 0.905 120.069 119.070 0.156 0.000 2.321 490 H HA -0.198 4.357 4.556 -0.001 0.000 0.300 490 H C 2.330 177.756 175.328 0.162 0.000 1.087 490 H CA 2.624 58.793 56.048 0.201 0.000 1.319 490 H CB -0.314 29.531 29.762 0.139 0.000 1.379 490 H HN 0.327 nan 8.280 nan 0.000 0.501 491 Q N 0.754 120.558 119.800 0.005 0.000 2.112 491 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 491 Q C 2.678 178.628 176.000 -0.083 0.000 0.987 491 Q CA 2.288 58.058 55.803 -0.055 0.000 0.858 491 Q CB -1.450 27.291 28.738 0.005 0.000 0.905 491 Q HN 0.768 nan 8.270 nan 0.000 0.420 492 A N -0.374 122.382 122.820 -0.107 0.000 1.877 492 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 492 A C 2.076 179.532 177.584 -0.213 0.000 1.186 492 A CA 1.597 53.519 52.037 -0.192 0.000 0.620 492 A CB -0.565 18.261 19.000 -0.290 0.000 0.822 492 A HN 0.628 nan 8.150 nan 0.000 0.443 493 F N -0.116 119.829 119.950 -0.009 0.000 2.234 493 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 493 F C 2.380 178.197 175.800 0.028 0.000 1.087 493 F CA 1.488 59.504 58.000 0.027 0.000 1.340 493 F CB -0.212 38.823 39.000 0.059 0.000 1.031 493 F HN 0.366 nan 8.300 nan 0.000 0.500 494 E N -0.293 119.940 120.200 0.055 0.000 2.086 494 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 494 E C 1.906 178.536 176.600 0.050 0.000 0.975 494 E CA 1.240 57.657 56.400 0.029 0.000 0.813 494 E CB -0.022 29.564 29.700 -0.189 0.000 0.768 494 E HN 0.216 nan 8.360 nan 0.000 0.457 495 T N 1.022 115.578 114.554 0.004 0.000 2.946 495 T HA -0.157 4.192 4.350 -0.001 0.000 0.271 495 T C 1.536 176.248 174.700 0.019 0.000 1.104 495 T CA 1.162 63.263 62.100 0.001 0.000 1.114 495 T CB -0.033 68.821 68.868 -0.024 0.000 0.867 495 T HN 0.188 nan 8.240 nan 0.000 0.513 496 M N -0.256 119.381 119.600 0.062 0.000 2.329 496 M HA 0.225 4.704 4.480 -0.001 0.000 0.244 496 M C 1.737 178.129 176.300 0.153 0.000 1.156 496 M CA 0.791 56.148 55.300 0.095 0.000 1.192 496 M CB -0.199 32.470 32.600 0.115 0.000 1.241 496 M HN 0.131 nan 8.290 nan 0.000 0.465 497 F N 1.937 121.945 119.950 0.097 0.000 2.380 497 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 497 F C 1.110 176.939 175.800 0.049 0.000 1.064 497 F CA 0.925 58.982 58.000 0.095 0.000 1.432 497 F CB -0.319 38.766 39.000 0.143 0.000 1.089 497 F HN 0.228 nan 8.300 nan 0.000 0.562 498 Q N 0.000 119.751 119.800 -0.082 0.000 2.315 498 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 498 Q CA 0.000 55.706 55.803 -0.162 0.000 1.022 498 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481